(*^ ::[ Information = "This is a Mathematica Notebook file. It contains ASCII text, and can be transferred by email, ftp, or other text-file transfer utility. It should be read or edited using a copy of Mathematica or MathReader. If you received this as email, use your mail application or copy/paste to save everything from the line containing (*^ down to the line containing ^*) into a plain text file. On some systems you may have to give the file a name ending with ".ma" to allow Mathematica to recognize it as a Notebook. The line below identifies what version of Mathematica created this file, but it can be opened using any other version as well."; FrontEndVersion = "Macintosh Mathematica Notebook Front End Version 2.2"; MacintoshStandardFontEncoding; fontset = title, inactive, noPageBreakBelow, nohscroll, preserveAspect, groupLikeTitle, center, M7, bold, L3, e8, 24, "New York"; fontset = subtitle, inactive, noPageBreakBelow, nohscroll, preserveAspect, groupLikeTitle, center, M7, bold, L2, e6, 18, "New York"; fontset = subsubtitle, inactive, noPageBreakBelow, nohscroll, preserveAspect, groupLikeTitle, center, M7, bold, L2, e6, 14, "New York"; fontset = section, inactive, noPageBreakBelow, nohscroll, preserveAspect, groupLikeSection, grayBox, M22, bold, L2, a20, 14, "New York"; fontset = subsection, inactive, noPageBreakBelow, nohscroll, preserveAspect, groupLikeSection, blackBox, M19, bold, L2, a15, 12, "New York"; fontset = subsubsection, inactive, noPageBreakBelow, nohscroll, preserveAspect, groupLikeSection, whiteBox, M18, bold, L2, a12, 10, "New York"; fontset = text, inactive, noKeepOnOnePage, preserveAspect, M7, L2, 12, "New York"; fontset = smalltext, inactive, noKeepOnOnePage, preserveAspect, M7, L2, 10, "New York"; fontset = input, noPageBreakInGroup, nowordwrap, preserveAspect, groupLikeInput, M42, N23, bold, L2, 12, "Courier"; fontset = output, output, inactive, noPageBreakInGroup, nowordwrap, preserveAspect, groupLikeOutput, M42, N23, L2, 12, "Courier"; fontset = message, inactive, noPageBreakInGroup, nowordwrap, preserveAspect, groupLikeOutput, M42, N23, R65535, L2, 12, "Courier"; fontset = print, inactive, noPageBreakInGroup, nowordwrap, preserveAspect, groupLikeOutput, M42, N23, L2, 12, "Courier"; fontset = info, inactive, noPageBreakInGroup, nowordwrap, preserveAspect, groupLikeOutput, M42, N23, L2, 12, "Courier"; fontset = postscript, PostScript, formatAsPostScript, output, inactive, noPageBreakInGroup, nowordwrap, preserveAspect, groupLikeGraphics, M7, l34, w282, h287, L2, 12, "Courier"; fontset = name, inactive, nohscroll, noKeepOnOnePage, preserveAspect, M7, italic, B65535, L2, 10, "Geneva"; fontset = header, inactive, noKeepOnOnePage, preserveAspect, M7, L2, 10, "New York"; fontset = leftheader, inactive, L2, 10, "New York"; fontset = footer, inactive, noKeepOnOnePage, preserveAspect, center, M7, L2, 12, "New York"; fontset = leftfooter, inactive, center, L2, 12, "New York"; fontset = help, inactive, noKeepOnOnePage, preserveAspect, M7, L2, 10, "Geneva"; fontset = clipboard, inactive, noKeepOnOnePage, preserveAspect, M7, L2, 12, "New York"; fontset = completions, inactive, noKeepOnOnePage, preserveAspect, M7, L2, 12, "New York"; fontset = special1, inactive, noKeepOnOnePage, preserveAspect, M7, L2, 12, "New York"; fontset = special2, inactive, noKeepOnOnePage, preserveAspect, center, M7, L2, 12, "New York"; fontset = special3, inactive, noKeepOnOnePage, preserveAspect, right, M7, L2, 12, "New York"; fontset = special4, inactive, noKeepOnOnePage, preserveAspect, M7, L2, 12, "New York"; fontset = special5, inactive, noKeepOnOnePage, preserveAspect, M7, L2, 12, "New York"; paletteColors = 128; currentKernel; ] :[font = title; inactive; dontPreserveAspect] ILOE - 1 :[font = subsubsection; inactive; dontPreserveAspect] This program is a generalization of the previous developed transferred NOE program, which allows calculation of both the intra- and the interligand NOEs when two ligands can bind to a macromolecular receptor. It has been written to run under Mathematica v. 2.2. The two ligands have nL1 and nL2 spins. The geometries of the free ligands, the binary complexes, and the ternary complex, are entered into the internuclear distance matrix (in Angstroms), with the free ligands in the upper left hand corner, and the ternary complex in the lower right hand corner. The correlation times (tauB and tauF), and a set of rate constants are also used as input parameters. Finally, the calculation assumes a field strength of 11.75 T, although this is readily modified by changing the frequency. RhostarB and RhostarF represent all other relaxation contributions in the bound and free states which are not explicitly included. The program is described in J Magn. Reson. 141:301-311; 1999. ;[s] 3:0,0;243,1;254,0;987,-1; 2:2,17,12,Chicago,0,12,0,0,0;1,17,12,Chicago,2,12,0,0,0; :[font = subsection; inactive; preserveAspect] Input Parameters :[font = input; wordwrap; preserveAspect] (*Correlation times*) tauB = 1 10^-7; tauF1 = 10^-10; tauF2 = 10^-10; pi:= N[Pi]; (* Leakage terms*) RhostarB = 1.0; RhostarF = 0.0; (*concentrations*) Eo = 0.4; L1 = 5.0; L2 = 5.0; (*kinetic parameters*) k1 = 10^5; km1 = 10^3; k2 = 10^5; km2 = 1 10^3; k3 = 10^5; km3 = 10^3; k4 = 10^5; km4 = k4*(k1/km1)*(km2/k2)*(km3/k3); (*King-Altman calculation of equilibrium ratios*) DENOM = km2*km1*km4+k3*km4*km1*L1+k4*km3*km2*L2+km3*km2*km1+km2*km4*k1*L1+k1*k3*km4*L1^2+k2*k3*km4*L1*L2+km3*km2*k1*L1+k2*km1*km4*L2+k1*k4*km3*L1*L2+k2*km3*k4*L2^2+km1*k2*km3*L2+km2*k1*k4*L1*L2+k1*k4*k3*L2*L1^2+k2*k3*k4*L1*L2^2+km1*k2*k3*L1*L2; pE = (km2*km1*km4+k3*km4*km1*L1+k4*km3*km2*L2+km3*km2*km1)/DENOM; pEL1 = (km2*km4*k1*L1+k1*k3*km4*L1^2+k2*k3*km4*L1*L2+km3*km2*k1*L1)/DENOM; pEL2 = (k2*km1*km4*L2+k1*k4*km3*L1*L2+k2*km3*k4*L2^2+km1*k2*km3*L2)/DENOM; pEL1L2 = (km2*k1*k4*L1*L2+k1*k4*k3*L2*L1^2+k2*k3*k4*L1*L2^2+km1*k2*k3*L1*L2)/DENOM; (*Calculated free ligand concentrations*) L1f = L1-Eo*(pEL1+pEL1L2); L2f = L2-Eo*(pEL2+pEL1L2); ;[s] 3:0,0;23,1;154,0;1025,-1; 2:2,14,10,Courier,1,12,0,0,0;1,17,12,Chicago,0,12,0,0,0; :[font = subsection; inactive; dontPreserveAspect; startGroup] Radius Matrix Set Up Enter the number of ligand spins for ligand 1 and ligand 2 as nL1 and nL2. Enter the distances between each of the spins in the form of a matrix, so the overall form of the radius matrix is block diagonal. The arrangement of the matrix corresponds to the JMR article, starting from the upper left hand corner with Free ligand 1, free ligand 2, binary ligand 1 complex, binary ligand 2 complex, ternary complex. The latter has dimensions of nL1 + nL2 X nL1 + nL2. ;[s] 4:0,0;21,1;474,2;475,1;489,-1; 3:1,17,12,Chicago,1,12,0,0,0;2,17,12,Chicago,0,12,0,0,0;1,14,9,Helvetica,0,12,0,0,0; :[font = input; initialization; dontPreserveAspect; startGroup] *) nL1 = 3; nL2 = 3; size = 3*(nL1+nL2); radius = Table[0, { size}, { size}]; radius = { {0, 2.5, 5.0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {2.5, 0, 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {5.0, 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 2.5, 5.0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 2.5, 0, 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 5.0, 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 2.5, 5.0, 0, 0, 0,0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 2.5, 0, 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 5.0, 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 5.0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 0, 2.5 ,0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 5.0, 2.5, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 5.0, 7.5, 10.0, 12.5}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 0, 2.5, 5.0, 7.5, 10.0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.0, 2.5, 0, 2.5, 5.0, 7.5}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.5, 5.0, 2.5, 0, 2.5, 5.0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.0, 7.5, 5.0, 2.5, 0, 2.5}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.5, 10.0, 7.5, 5.0, 2.5, 0} } radius = radius 10^-10; (* ;[s] 2:0,1;1397,0;1425,-1; 2:1,13,9,Courier,0,10,0,0,0;1,14,9,Courier,0,12,0,0,0; :[font = output; output; inactive; preserveAspect; endGroup; endGroup] {{0, 2.5, 5., 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {2.5, 0, 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {5., 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 2.5, 5., 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 2.5, 0, 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 5., 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 2.5, 5., 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 2.5, 0, 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 5., 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 5., 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 0, 2.5, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 5., 2.5, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 5., 7.5, 10., 12.5}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 0, 2.5, 5., 7.5, 10.}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5., 2.5, 0, 2.5, 5., 7.5}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.5, 5., 2.5, 0, 2.5, 5.}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10., 7.5, 5., 2.5, 0, 2.5}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.5, 10., 7.5, 5., 2.5, 0}} ;[o] {{0, 2.5, 5., 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {2.5, 0, 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {5., 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 2.5, 5., 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 2.5, 0, 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 5., 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 2.5, 5., 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 2.5, 0, 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 5., 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 5., 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 0, 2.5, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 5., 2.5, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 5., 7.5, 10., 12.5}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 0, 2.5, 5., 7.5, 10.}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5., 2.5, 0, 2.5, 5., 7.5}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.5, 5., 2.5, 0, 2.5, 5.}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10., 7.5, 5., 2.5, 0, 2.5}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.5, 10., 7.5, 5., 2.5, 0}} :[font = subsection; active; dontPreserveAspect; startGroup] Relaxation Matrix Set Up :[font = output; output; inactive; dontPreserveAspect] Matrix*Relaxation*Set*Up ;[o] Matrix Relaxation Set Up :[font = input; initialization; wordwrap; dontPreserveAspect; startGroup] *) omega = 2 pi 500000000; gamma = 26.753 10^7; hBar = 1.055 10^-34; muKnot = 4 pi 10^-7; Kappa = ((muKnot/(4 pi))^2) (0.1 gamma^4 hBar^2); J0B = tauB; J1B = tauB/(1 + (omega tauB)^2); J2B = tauB/ (1 + (2 omega tauB)^2); JSUMB = J0B + 3*J1B + 6*J2B; JDIFB = 6*J2B - J0B; J0F1 = tauF1; J1F1 = tauF1/(1 + (omega tauF1)^2); J2F1 = tauF1/ (1 + (2 omega tauF1)^2); JSUMF1 = J0F1 + 3*J1F1 + 6*J2F1; JDIFF1 = 6*J2F1 - J0F1; J0F2 = tauF2; J1F2 = tauF2/(1 + (omega tauF2)^2); J2F2 = tauF2/ (1 + (2 omega tauF2)^2); JSUMF2 = J0F2 + 3*J1F2 + 6*J2F2; JDIFF2 = 6*J2F2 - J0F2; R = Table[0, {size}, {size}]; (*Calculate Relaxation matrix for L1 and EL1 Complex*) Block [ {i,j,m}, Do [ If [i == j, (* then *) RBsum = 0; RFsum = 0; Do[ If [m == i, RBterm = 0; RFterm = 0, RFterm = (JSUMF1/(radius[[i,m]])^6); RBterm = (JSUMB/(radius[[i+nL1+nL2,m+nL1+nL2]])^6)]; RBsum = RBsum + RBterm; RFsum = RFsum + RFterm, {m, nL1}]; R[[i,j]] = Kappa RFsum + RhostarF; R[[i+nL1+nL2,j+nL1+nL2]] = Kappa RBsum + RhostarB, (* else *) R[[i+nL1+nL2,j+nL1+nL2]] = Kappa (JDIFB/ (radius[[i+nL1+nL2,j+nL1+nL2]])^6); R[[i,j]] = Kappa (JDIFF1/ (radius[[i,j]])^6 ) ] , {i, nL1}, {j, nL1} ] ] (*Calculate Relaxation matrix for L2 and EL2 Complex*) Block [ {i,j,m}, Do [ If [i == j, (* then *) RBsum = 0; RFsum = 0; Do[ If [m == i, RBterm = 0; RFterm = 0, RFterm = (JSUMF2/(radius[[i+nL1,m+nL1]])^6); RBterm = (JSUMB/(radius[[i+2*nL1+nL2,m+2*nL1+nL2]])^6)]; RBsum = RBsum + RBterm; RFsum = RFsum + RFterm, {m, nL2}]; R[[i+nL1,j+nL1]] = Kappa RFsum + RhostarF; R[[i+2*nL1+nL2,j+2*nL1+nL2]] = Kappa RBsum + RhostarB, (* else *) R[[i+2*nL1+nL2,j+2*nL1+nL2]] = Kappa (JDIFB/ (radius[[i+2*nL1+nL2,j+2*nL1+nL2]])^6); R[[i+nL1,j+nL1]] = Kappa (JDIFF2/ (radius[[i+nL1,j+nL1]])^6 ) ] , {i, nL2}, {j, nL2} ] ] (*Calculation of Relaxation Matrix for EL1L2 Ternary Complex*) Block [ {i,j,m}, Do [ If [i == j, (* then *) Rsum = 0; Do[ If [m == i, Rterm = 0, Rterm = (JSUMB/(radius[[i+2*nL1+2*nL2,m+2*nL1+2*nL2]])^6) ]; Rsum = Rsum + Rterm, {m, nL1+nL2}]; R[[i+2*nL1+2*nL2,j+2*nL1+2*nL2]] = Kappa Rsum + RhostarB, (* else *) R[[i+2*nL1+2*nL2,j+2*nL1+2*nL2]] = Kappa (JDIFB/(radius[[i+2*nL1+2*nL2,j+2*nL1+2*nL2]]) ^ 6 ) ] , {i, nL1+nL2}, {j, nL1+nL2} ] ] (*Print out Relaxation Matrix*) N[R] (* ;[s] 1:0,1;3393,-1; 2:0,14,9,Courier,1,12,0,0,0;1,17,12,Chicago,0,12,0,0,0; :[font = output; output; inactive; preserveAspect] {{0.1905133625394406, 0.07710770942372203, 0.001204807959745657, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0.07710770942372203, 0.3751647754622831, 0.07710770942372203, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0.001204807959745657, 0.07710770942372203, 0.1905133625394406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0.1905133625394406, 0.07710770942372203, 0.001204807959745657, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0.07710770942372203, 0.3751647754622831, 0.07710770942372203, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0.001204807959745657, 0.07710770942372203, 0.1905133625394406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 24.71963539134435, -23.353298200909, -0.3648952843892031, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, -23.353298200909, 47.7094358475704, -23.353298200909, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, -0.3648952843892031, -23.353298200909, 24.71963539134435, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 24.71963539134435, -23.353298200909, -0.3648952843892031, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, -23.353298200909, 47.7094358475704, -23.353298200909, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, -0.3648952843892031, -23.353298200909, 24.71963539134435, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 24.75886857882329, -23.353298200909, -0.3648952843892031, -0.03203470260755693, -0.0057014888185813, -0.001494611084858176}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -23.353298200909, 48.11209180066138, -23.353298200909, -0.3648952843892031, -0.03203470260755693, -0.0057014888185813}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.3648952843892031, -23.353298200909, 48.47130743278991, -23.353298200909, -0.3648952843892031, -0.03203470260755693}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.03203470260755693, -0.3648952843892031, -23.353298200909, 48.47130743278991, -23.353298200909, -0.3648952843892031}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.0057014888185813, -0.03203470260755693, -0.3648952843892031, -23.353298200909, 48.11209180066138, -23.353298200909}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.001494611084858176, -0.0057014888185813, -0.03203470260755693, -0.3648952843892031, -23.353298200909, 24.7588685788233}} ;[o] {{0.190513, 0.0771077, 0.00120481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0.0771077, 0.375165, 0.0771077, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0.00120481, 0.0771077, 0.190513, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0.190513, 0.0771077, 0.00120481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0.0771077, 0.375165, 0.0771077, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0.00120481, 0.0771077, 0.190513, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 24.7196, -23.3533, -0.364895, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, -23.3533, 47.7094, -23.3533, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, -0.364895, -23.3533, 24.7196, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 24.7196, -23.3533, -0.364895, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, -23.3533, 47.7094, -23.3533, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, -0.364895, -23.3533, 24.7196, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 24.7589, -23.3533, -0.364895, -0.0320347, -0.00570149, -0.00149461}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -23.3533, 48.1121, -23.3533, -0.364895, -0.0320347, -0.00570149}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.364895, -23.3533, 48.4713, -23.3533, -0.364895, -0.0320347}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.0320347, -0.364895, -23.3533, 48.4713, -23.3533, -0.364895}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.00570149, -0.0320347, -0.364895, -23.3533, 48.1121, -23.3533}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.00149461, -0.00570149, -0.0320347, -0.364895, -23.3533, 24.7589}} :[font = input; initialization; dontPreserveAspect; startGroup] *) (*Calculate Initial A Matrix*) AINIT = Table[0, {size}, {size}]; Block [ {i}, Do [ AINIT[[i,i]] = L1f/L1; AINIT[[i+nL1+nL2,i+nL1+nL2]] = Eo*pEL1/L1; AINIT[[i+2*(nL1+nL2),i+2*(nL1+nL2)]] = Eo*pEL1L2/L1, {i,nL1}] ] Block [ {i}, Do [ AINIT[[i+nL1,i+nL1]] = L2f/L2; AINIT[[i+2*nL1+nL2,i+2*nL1+nL2]] = Eo*pEL2/L2; AINIT[[i+3*nL1+2*nL2,i+3*nL1+2*nL2]] = Eo*pEL1L2/L2, {i,nL2}] ] (* Block [ {i}, Do [ AINIT[[i+2*(nL1+nL2),i+2*(nL1+nL2)]] = Eo*pEL1L2, {i,nL1+nL2}] ] *) N[AINIT] (* ;[s] 1:0,1;639,-1; 2:0,17,12,Chicago,1,12,0,0,0;1,17,12,Chicago,0,12,0,0,0; :[font = output; output; inactive; preserveAspect; endGroup; endGroup; endGroup] {{0.920159680638723, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0.920159680638723, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0.920159680638723, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0.920159680638723, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0.920159680638723, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0.920159680638723, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0.0001593619148927694, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0.0001593619148927694, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0.0001593619148927694, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0.0001593619148927694, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.0001593619148927694, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.0001593619148927694, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.07968095744638469, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.07968095744638469, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.07968095744638469, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.07968095744638469, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.07968095744638469, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.07968095744638469}} ;[o] {{0.92016, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0.92016, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0.92016, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0.92016, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0.92016, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0.92016, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0.000159362, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0.000159362, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0.000159362, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0.000159362, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.000159362, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.000159362, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.079681, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.079681, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.079681, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.079681, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.079681, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.079681}} :[font = input; preserveAspect; startGroup] (*Calculate Kinetic Matrix*) (*Clear[k1,k2,k3,k4,km1,km2,km3,km4,Eo,,pE,pEL1,pEL2,pEL1L2,L1f,L2f]*) KIN = Table[0, {size}, {size}]; Block [ {i}, Do [ KIN[[i,i]] = k1*Eo*pE+k3*Eo*pEL2; KIN[[i,i+nL1+nL2]] = -km1; KIN[[i,i+2*(nL1+nL2)]] = -km3; KIN[[i+nL1+nL2,i]] = -k1*Eo*pE; KIN[[i+nL1+nL2,i+nL1+nL2]] = km1+k4*L2f; KIN[[i+nL1+nL2,i+2*nL1+2*nL2]] = -km4; KIN[[i+2*(nL1+nL2),i]] = -k3*Eo*pEL2; KIN[[i+2*(nL1+nL2),i+nL1+nL2]] = -k4*L2f; KIN[[i+2*(nL1+nL2),i+2*nL1+2*nL2]] = km3+km4, {i,nL1}] {i,nL1}] Block [ {i}, Do [ KIN[[i+nL1,i+nL1]] = k2*Eo*pE+k4*Eo*pEL1; KIN[[i+nL1,i+2*nL1+nL2]] = -km2; KIN[[i+nL1,i+3*nL1+2*nL2]] = -km4; KIN[[i+2*nL1+nL2,i+nL1]] = -k2*Eo*pE; KIN[[i+2*nL1+nL2,i+2*nL1+nL2]] = km2+k3*L1f; KIN[[i+2*nL1+nL2,i+3*nL1+2*nL2]] = -km3; KIN[[i+3*nL1+2*nL2,i+nL1]] = -k4*Eo*pEL1; KIN[[i+3*nL1+2*nL2,i+2*nL1+nL2]] = -k3*L1f; KIN[[i+3*nL1+2*nL2,i+3*nL1+2*nL2]] = km3+km4, {i,nL2}] {i,nL2}] N[KIN] y=Det[KIN] ;[s] 1:0,1;1190,-1; 2:0,14,9,Courier,1,12,0,0,0;1,17,12,Chicago,0,12,0,0,0; :[font = output; output; inactive; preserveAspect] {i*Null, 3*Null} ;[o] {i Null, 3 Null} :[font = output; output; inactive; preserveAspect] {i*Null, 3*Null} ;[o] {i Null, 3 Null} :[font = output; output; inactive; preserveAspect] {{79.84031936127744, 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0, 0}, {0, 79.84031936127744, 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0}, {0, 0, 79.84031936127744, 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0, 0, -1000., 0, 0, 0}, {0, 0, 0, 79.84031936127744, 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0, 0, -1000., 0, 0}, {0, 0, 0, 0, 79.84031936127744, 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0, 0, -1000., 0}, {0, 0, 0, 0, 0, 79.84031936127744, 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0, 0, -1000.}, {-0.1593619148927694, 0, 0, 0, 0, 0, 461079.8403193613, 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0, 0}, {0, -0.1593619148927694, 0, 0, 0, 0, 0, 461079.8403193613, 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0}, {0, 0, -0.1593619148927694, 0, 0, 0, 0, 0, 461079.8403193613, 0, 0, 0, 0, 0, -1000., 0, 0, 0}, {0, 0, 0, -0.1593619148927694, 0, 0, 0, 0, 0, 461079.8403193613, 0, 0, 0, 0, 0, -1000., 0, 0}, {0, 0, 0, 0, -0.1593619148927694, 0, 0, 0, 0, 0, 461079.8403193613, 0, 0, 0, 0, 0, -1000., 0}, {0, 0, 0, 0, 0, -0.1593619148927694, 0, 0, 0, 0, 0, 461079.8403193613, 0, 0, 0, 0, 0, -1000.}, {-79.68095744638467, 0, 0, 0, 0, 0, -460079.8403193613, 0, 0, 0, 0, 0, 2000., 0, 0, 0, 0, 0}, {0, -79.68095744638467, 0, 0, 0, 0, 0, -460079.8403193613, 0, 0, 0, 0, 0, 2000., 0, 0, 0, 0}, {0, 0, -79.68095744638467, 0, 0, 0, 0, 0, -460079.8403193613, 0, 0, 0, 0, 0, 2000., 0, 0, 0}, {0, 0, 0, -79.68095744638467, 0, 0, 0, 0, 0, -460079.8403193613, 0, 0, 0, 0, 0, 2000., 0, 0}, {0, 0, 0, 0, -79.68095744638467, 0, 0, 0, 0, 0, -460079.8403193613, 0, 0, 0, 0, 0, 2000., 0}, {0, 0, 0, 0, 0, -79.68095744638467, 0, 0, 0, 0, 0, -460079.8403193613, 0, 0, 0, 0, 0, 2000.}} ;[o] {{79.8403, 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0, 0}, {0, 79.8403, 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0}, {0, 0, 79.8403, 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0, 0, -1000., 0, 0, 0}, {0, 0, 0, 79.8403, 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0, 0, -1000., 0, 0}, {0, 0, 0, 0, 79.8403, 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0, 0, -1000., 0}, {0, 0, 0, 0, 0, 79.8403, 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0, 0, -1000.}, {-0.159362, 0, 0, 0, 0, 0, 461080., 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0, 0}, {0, -0.159362, 0, 0, 0, 0, 0, 461080., 0, 0, 0, 0, 0, -1000., 0, 0, 0, 0}, {0, 0, -0.159362, 0, 0, 0, 0, 0, 461080., 0, 0, 0, 0, 0, -1000., 0, 0, 0}, {0, 0, 0, -0.159362, 0, 0, 0, 0, 0, 461080., 0, 0, 0, 0, 0, -1000., 0, 0}, {0, 0, 0, 0, -0.159362, 0, 0, 0, 0, 0, 461080., 0, 0, 0, 0, 0, -1000., 0}, {0, 0, 0, 0, 0, -0.159362, 0, 0, 0, 0, 0, 461080., 0, 0, 0, 0, 0, -1000.}, {-79.681, 0, 0, 0, 0, 0, -460080., 0, 0, 0, 0, 0, 2000., 0, 0, 0, 0, 0}, {0, -79.681, 0, 0, 0, 0, 0, -460080., 0, 0, 0, 0, 0, 2000., 0, 0, 0, 0}, {0, 0, -79.681, 0, 0, 0, 0, 0, -460080., 0, 0, 0, 0, 0, 2000., 0, 0, 0}, {0, 0, 0, -79.681, 0, 0, 0, 0, 0, -460080., 0, 0, 0, 0, 0, 2000., 0, 0}, {0, 0, 0, 0, -79.681, 0, 0, 0, 0, 0, -460080., 0, 0, 0, 0, 0, 2000., 0}, {0, 0, 0, 0, 0, -79.681, 0, 0, 0, 0, 0, -460080., 0, 0, 0, 0, 0, 2000.}} :[font = output; output; inactive; preserveAspect; endGroup] 9.08792231149948*10^-19 ;[o] -19 9.08792 10 :[font = subsection; inactive; dontPreserveAspect; startGroup] Eigenvalues :[font = input; initialization; wordwrap; dontPreserveAspect; endGroup] *) REL = Table[0,{size},{size}]; REL = R+KIN; lambda = Eigenvalues[REL]; X = Transpose[Eigenvectors[REL]]; InvX = Inverse[X]; (* ;[s] 1:0,1;123,-1; 2:0,14,9,Courier,1,12,0,0,0;1,17,12,Chicago,0,12,0,0,0; :[font = subsection; inactive; dontPreserveAspect; startGroup] Set Up E Matrix :[font = input; initialization; wordwrap; dontPreserveAspect; endGroup] *) eMat = Table[ 0, {size}, {size}]; Block[ {i,j}, Do [ If [ i==j, eMat[[i,j]] = Exp[-lambda[[i]] t] ], {i,size}, {j,size}]; ] (* ;[s] 2:0,1;159,0;160,-1; 2:1,14,9,Courier,1,12,0,0,0;1,17,12,Chicago,0,12,0,0,0; :[font = subsection; inactive; dontPreserveAspect] Calculate the NOE Intensity A and C Matrices :[font = input; initialization; wordwrap; dontPreserveAspect] *) A = Table[0, {size}, {size}]; A = X . eMat . InvX . AINIT; CM = Table[0, {nL1+nL2}, {nL1+nL2}]; DM = Table[0, {nL1+nL2}, {nL1+nL2}]; Block [ {i,j}, Do [ CM[[i,j]] = A[[i,j]] + A[[i, j+nL1+nL2]] + A[[i+nL1+nL2, j]] + A[[i+nL1+nL2,j+nL1+nL2]]; DM[[i,j]] = A[[i,j]] + A[[i, j+nL1+nL2]] + A[[i+nL1+nL2, j]] + A[[i+nL1+nL2,j+nL1+nL2]]+A[[i,j+2*(nL1+nL2)]]+A[[i+2*(nL1+nL2),j]]+A[[i+2*(nL1+nL2),j+2*(nL1+nL2)]]+A[[i+(nL1+nL2),j+2*(nL1+nL2)]]+A[[i+2*(nL1+nL2),j+(nL1+nL2)]], {i,nL1+nL2}, {j,nL1+nL2}]; ] (* ;[s] 1:0,1;560,-1; 2:0,14,9,Courier,1,12,0,0,0;1,17,12,Chicago,0,12,0,0,0; :[font = section; inactive; dontPreserveAspect] WORKSPACE First calculate the elements individualy, then plot. ;[s] 3:0,0;12,1;66,0;67,-1; 2:2,19,14,Chicago,1,14,0,0,0;1,14,10,Chicago,1,10,0,0,0; :[font = input; initialization; dontPreserveAspect] *) DM12 = DM[[1,2]]; DM56 = DM[[5,6]]; DM34 = DM[[3,4]]; DM23 = DM[[2,3]]; (* D13N = 2*DM[[1,3]]/(DM[[1,1]]+DM[[3,3]]); D24N = 2*DM[[2,4]]/(DM[[2,2]]+DM[[4,4]]); D12N = 2*DM[[1,2]]/(DM[[1,1]]/L1+DM[[2,2]]/L1); D34N = 2*DM[[3,4]]/(DM[[3,3]]/L1+DM[[4,4]]/L2); *) (* :[font = section; inactive; dontPreserveAspect] Output THis includes the distance matrix (in Ao), the parameters used, and some sample plots corresponding to the 12 and 13 spin pair. The NOE build up, normalized build up, and limiting buildup which would be observed if only the direct interaction were present are plotted. As can be seen from the figures, the latter deviates significantly from the former for the 12, but not the 13 spin pair, as expected for the geometry used. ;[s] 2:0,0;7,1;436,-1; 2:1,19,14,Chicago,1,14,0,0,0;1,17,12,Chicago,0,12,0,0,0; :[font = input; dontPreserveAspect; startGroup] N[radius 10^10] :[font = output; output; inactive; dontPreserveAspect; endGroup] {{0, 2.5, 5., 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {2.5, 0, 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {5., 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 2.5, 5., 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 2.5, 0, 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 5., 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 2.5, 5., 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 2.5, 0, 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 5., 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 5., 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 0, 2.5, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 5., 2.5, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 5., 7.5, 10., 12.5}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 0, 2.5, 5., 7.5, 10.}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5., 2.5, 0, 2.5, 5., 7.5}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.5, 5., 2.5, 0, 2.5, 5.}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10., 7.5, 5., 2.5, 0, 2.5}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.5, 10., 7.5, 5., 2.5, 0}} ;[o] {{0, 2.5, 5., 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {2.5, 0, 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {5., 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 2.5, 5., 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 2.5, 0, 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 5., 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 2.5, 5., 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 2.5, 0, 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 5., 2.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 5., 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 0, 2.5, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 5., 2.5, 0, 0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 5., 7.5, 10., 12.5}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.5, 0, 2.5, 5., 7.5, 10.}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5., 2.5, 0, 2.5, 5., 7.5}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.5, 5., 2.5, 0, 2.5, 5.}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10., 7.5, 5., 2.5, 0, 2.5}, {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.5, 10., 7.5, 5., 2.5, 0}} :[font = input; wordwrap; dontPreserveAspect; startGroup] Print["Two three proton ligands"] Print["omega = ",N[omega]," tauB = ", N[tauB], " tauF1 = ", N[tauF1]," tauF2 = ",N[tauF2]] Print["No. of L1 Ligand spins = ",N[nL1]," No. of L2 Ligand Spins = ",N[nL2]] Print["Rate Constants"] Print["k1 = ",N[k1]," s-1mM-1 k-1 = ",N[km1]," s-1"] Print["k2 = ",N[k2]," s-1mM-1 k-2 = ",N[km2]," s-1"] Print["k3 = ",N[k3]," s-1mM-1 k-3 = ",N[km3]," s-1"] Print["k4 = ",N[k4]," s-1mM-1 k-4 = ",N[km4]," s-1"] Print["[L1] = ",N[L1]," [L2] = ",N[L2]," [Eo] = ",N[Eo]," mM"] Print["pE = ",N[pE]," pEL1 = ",N[pEL1]," pEL2 = ",N[pEL2]," pEL1L2 = ",N[pEL1L2]] Print["Ef = ",N[Eo*pE]," [EL1] = ",N[Eo*pEL1]," [EL2] = ",N[Eo*pEL2]," [EL1L2] = ",N[Eo*pEL1L2]] Print["RhostarB = ", N[RhostarB]," RhostarF = ", N[RhostarF]] :[font = print; inactive; dontPreserveAspect; endGroup] Two three proton ligands 9 -7 -10 -10 omega = 3.14159 10 tauB = 1. 10 tauF1 = 1. 10 tauF2 = 1. 10 No. of L1 Ligand spins = 3. No. of L2 Ligand Spins = 3. Rate Constants k1 = 100000. s-1mM-1 k-1 = 1000. s-1 k2 = 100000. s-1mM-1 k-2 = 1000. s-1 k3 = 100000. s-1mM-1 k-3 = 1000. s-1 k4 = 100000. s-1mM-1 k-4 = 1000. s-1 [L1] = 5. [L2] = 5. [Eo] = 0.4 mM -6 pE = 3.98405 10 pEL1 = 0.00199202 pEL2 = 0.00199202 pEL1L2 = 0.996012 -6 Ef = 1.59362 10 [EL1] = 0.00079681 [EL2] = 0.00079681 [EL1L2] = 0.398405 RhostarB = 1. 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