REMARK 105 couplings selected (inclusive max). REMARK Molecular Alignment Simulation. REMARK Simulation parameters. DATA PALES_MODE DC DATA TENSOR_MODE SVD (Order Matrix Method) REMARK Order matrix. DATA SAUPE 6.7841e-04 -6.0883e-04 6.7802e-04 5.1311e-04 4.6230e-04 DATA IRREDUCIBLE REPRESENTATION (A0,A1R,A1I,A2R,A2I) 2.3148e+01 -1.4295e+01 1.2880e+01 -8.4809e+00 -1.8890e+01 DATA IRREDUCIBLE GENERAL_MAGNITUDE 4.6193e+01 REMARK Eigensystem & Euler angles for clockwise rotation about z, y', z''. DATA EIGENVALUES (Axx,Ayy,Azz) -1.2638e-04 -1.1041e-03 1.2305e-03 DATA EIGENVECTORS DATA EIGENVECTORS XAXIS 3.2486e-01 7.1570e-01 -6.1825e-01 DATA EIGENVECTORS YAXIS 8.6106e-01 -4.9423e-01 -1.1968e-01 DATA EIGENVECTORS ZAXIS 3.9121e-01 4.9347e-01 7.7682e-01 DATA Q_EULER_SOLUTIONS ALPHA BETA GAMMA DATA Q_EULER_ANGLES 1 349.04 39.03 128.41 DATA Q_EULER_ANGLES 2 169.04 39.03 128.41 DATA Q_EULER_ANGLES 3 190.96 140.97 308.41 DATA Q_EULER_ANGLES 4 10.96 140.97 308.41 REMARK Euler angles (psi/theta/phi) for rotation about x, y, z. DATA EULER_SOLUTIONS 2 DATA EULER_ANGLES 32.43 -23.03 110.67 DATA EULER_ANGLES 212.43 203.03 -69.33 DATA Da 6.152445e-04 DATA Dr 3.259095e-04 REMARK Dipolar couplings. DATA N 105 DATA RMS 1.059 DATA Chi2 117.668 DATA CORR R 0.995 DATA CORNILESCU Q 0.098 DATA REGRESSION OFFSET -0.045 +/- 0.105 [Hz] DATA REGRESSION SLOPE 0.991 +/- 0.010 [Hz] DATA REGRESSION BAX SLOPE 0.996 +/- 0.007 [Hz] VARS RESID_I RESNAME_I ATOMNAME_I RESID_J RESNAME_J ATOMNAME_J DI D_OBS D D_DIFF DD W FORMAT %4d %4s %4s %4d %4s %4s %9.2f %9.3f %9.3f %9.3f %.2f %.2f 2 ALA N 2 ALA HN -21523.10 2.8000 3.0651 -0.2651 1.0000 1.00 3 THR N 3 THR HN -21523.10 5.8000 6.3506 -0.5506 1.0000 1.00 4 SER N 4 SER HN -21523.10 2.2000 1.9603 0.2397 1.0000 1.00 5 GLY N 5 GLY HN -21523.10 1.2000 1.0481 0.1519 1.0000 1.00 6 PHE N 6 PHE HN -21523.10 -15.9000 -15.3265 -0.5735 1.0000 1.00 7 LYS N 7 LYS HN -21523.10 -17.2000 -17.8391 0.6391 1.0000 1.00 8 HIS N 8 HIS HN -21523.10 0.5000 0.8974 -0.3974 1.0000 1.00 9 LEU N 9 LEU HN -21523.10 0.9000 0.5030 0.3970 1.0000 1.00 10 VAL N 10 VAL HN -21523.10 4.4000 4.8996 -0.4996 1.0000 1.00 11 VAL N 11 VAL HN -21523.10 11.6000 11.9818 -0.3818 1.0000 1.00 12 VAL N 12 VAL HN -21523.10 11.3000 11.0759 0.2241 1.0000 1.00 13 LYS N 13 LYS HN -21523.10 20.4000 20.7639 -0.3639 1.0000 1.00 14 PHE N 14 PHE HN -21523.10 24.1000 23.2726 0.8274 1.0000 1.00 15 LYS N 15 LYS HN -21523.10 12.3000 12.2665 0.0335 1.0000 1.00 16 GLU N 16 GLU HN -21523.10 -4.1000 -2.2861 -1.8139 1.0000 1.00 17 ASP N 17 ASP HN -21523.10 8.6000 7.9025 0.6975 1.0000 1.00 18 THR N 18 THR HN -21523.10 -13.6000 -12.2727 -1.3273 1.0000 1.00 19 LYS N 19 LYS HN -21523.10 11.2000 11.5443 -0.3443 1.0000 1.00 20 VAL N 20 VAL HN -21523.10 14.6000 13.9557 0.6443 1.0000 1.00 21 ASP N 21 ASP HN -21523.10 9.6000 9.1736 0.4264 1.0000 1.00 22 GLU N 22 GLU HN -21523.10 3.1000 4.5359 -1.4359 1.0000 1.00 23 ILE N 23 ILE HN -21523.10 15.2000 15.5765 -0.3765 1.0000 1.00 24 LEU N 24 LEU HN -21523.10 16.7000 14.8945 1.8055 1.0000 1.00 25 LYS N 25 LYS HN -21523.10 0.0000 0.3152 -0.3152 1.0000 1.00 26 GLY N 26 GLY HN -21523.10 7.4000 7.5455 -0.1455 1.0000 1.00 27 LEU N 27 LEU HN -21523.10 8.6000 11.3720 -2.7720 1.0000 1.00 28 GLU N 28 GLU HN -21523.10 7.5000 6.4719 1.0281 1.0000 1.00 29 ASN N 29 ASN HN -21523.10 3.4000 2.9147 0.4853 1.0000 1.00 30 LEU N 30 LEU HN -21523.10 9.6000 11.0313 -1.4313 1.0000 1.00 31 VAL N 31 VAL HN -21523.10 16.4000 14.9609 1.4391 1.0000 1.00 32 SER N 32 SER HN -21523.10 -0.2000 -1.9324 1.7324 1.0000 1.00 33 GLN N 33 GLN HN -21523.10 0.4000 1.3025 -0.9025 1.0000 1.00 34 ILE N 34 ILE HN -21523.10 1.1000 1.8394 -0.7394 1.0000 1.00 35 ASP N 35 ASP HN -21523.10 1.7000 1.6918 0.0082 1.0000 1.00 36 THR N 36 THR HN -21523.10 -6.3000 -4.9909 -1.3091 1.0000 1.00 37 VAL N 37 VAL HN -21523.10 -20.1000 -20.8205 0.7205 1.0000 1.00 38 LYS N 38 LYS HN -21523.10 -11.8000 -10.5657 -1.2343 1.0000 1.00 39 SER N 39 SER HN -21523.10 6.1000 5.7311 0.3689 1.0000 1.00 40 PHE N 40 PHE HN -21523.10 3.2000 1.9967 1.2033 1.0000 1.00 41 GLU N 41 GLU HN -21523.10 7.6000 5.9667 1.6333 1.0000 1.00 42 TRP N 42 TRP HN -21523.10 -5.7000 -4.5345 -1.1655 1.0000 1.00 43 GLY N 43 GLY HN -21523.10 12.3000 12.1797 0.1203 1.0000 1.00 44 GLU N 44 GLU HN -21523.10 9.3000 10.4050 -1.1050 1.0000 1.00 45 ASP N 45 ASP HN -21523.10 13.3000 10.8730 2.4270 1.0000 1.00 46 LYS N 46 LYS HN -21523.10 -0.4000 0.9392 -1.3392 1.0000 1.00 47 GLU N 47 GLU HN -21523.10 10.1000 7.8789 2.2211 1.0000 1.00 48 SER N 48 SER HN -21523.10 4.1000 3.7991 0.3009 1.0000 1.00 49 HIS N 49 HIS HN -21523.10 -8.2000 -6.7986 -1.4014 1.0000 1.00 50 ASP N 50 ASP HN -21523.10 15.1000 14.8918 0.2082 1.0000 1.00 52 LEU N 52 LEU HN -21523.10 6.3000 5.6089 0.6911 1.0000 1.00 53 ARG N 53 ARG HN -21523.10 17.7000 19.1826 -1.4826 1.0000 1.00 54 GLN N 54 GLN HN -21523.10 1.2000 1.6505 -0.4505 1.0000 1.00 55 GLY N 55 GLY HN -21523.10 13.9000 13.1920 0.7080 1.0000 1.00 56 PHE N 56 PHE HN -21523.10 -22.6000 -20.5695 -2.0305 1.0000 1.00 57 THR N 57 THR HN -21523.10 8.4000 8.0705 0.3295 1.0000 1.00 58 HIS N 58 HIS HN -21523.10 7.7000 7.7041 -0.0041 1.0000 1.00 59 ALA N 59 ALA HN -21523.10 11.0000 11.0293 -0.0293 1.0000 1.00 60 PHE N 60 PHE HN -21523.10 1.6000 1.9951 -0.3951 1.0000 1.00 61 SER N 61 SER HN -21523.10 4.4000 4.5887 -0.1887 1.0000 1.00 63 THR N 63 THR HN -21523.10 -7.9000 -7.7862 -0.1138 1.0000 1.00 64 PHE N 64 PHE HN -21523.10 -15.9000 -15.4600 -0.4400 1.0000 1.00 65 GLU N 65 GLU HN -21523.10 -17.6000 -18.6179 1.0179 1.0000 1.00 66 ASN N 66 ASN HN -21523.10 -20.7000 -20.7175 0.0175 1.0000 1.00 67 LYS N 67 LYS HN -21523.10 -17.2000 -17.1383 -0.0617 1.0000 1.00 68 ASP N 68 ASP HN -21523.10 -14.7000 -17.2498 2.5498 1.0000 1.00 69 GLY N 69 GLY HN -21523.10 -17.0000 -17.0175 0.0175 1.0000 1.00 70 TYR N 70 TYR HN -21523.10 -20.7000 -20.7204 0.0204 1.0000 1.00 71 VAL N 71 VAL HN -21523.10 -14.7000 -15.3133 0.6133 1.0000 1.00 72 ALA N 72 ALA HN -21523.10 -14.7000 -14.2391 -0.4609 1.0000 1.00 73 PHE N 73 PHE HN -21523.10 -14.3000 -17.2855 2.9855 1.0000 1.00 74 THR N 74 THR HN -21523.10 -18.7000 -19.8829 1.1829 1.0000 1.00 75 SER N 75 SER HN -21523.10 -10.8000 -11.4411 0.6411 1.0000 1.00 76 HIS N 76 HIS HN -21523.10 -1.0000 -0.6846 -0.3154 1.0000 1.00 78 LEU N 78 LEU HN -21523.10 -4.4000 -3.4206 -0.9794 1.0000 1.00 79 HIS N 79 HIS HN -21523.10 16.0000 14.6442 1.3558 1.0000 1.00 80 VAL N 80 VAL HN -21523.10 6.0000 7.0262 -1.0262 1.0000 1.00 81 GLU N 81 GLU HN -21523.10 5.3000 4.7763 0.5237 1.0000 1.00 82 PHE N 82 PHE HN -21523.10 4.5000 3.7585 0.7415 1.0000 1.00 83 SER N 83 SER HN -21523.10 13.9000 13.9874 -0.0874 1.0000 1.00 84 ALA N 84 ALA HN -21523.10 3.6000 3.6478 -0.0478 1.0000 1.00 85 ALA N 85 ALA HN -21523.10 2.9000 2.3537 0.5463 1.0000 1.00 86 PHE N 86 PHE HN -21523.10 10.4000 12.6583 -2.2583 1.0000 1.00 87 THR N 87 THR HN -21523.10 12.0000 13.0492 -1.0492 1.0000 1.00 88 ALA N 88 ALA HN -21523.10 23.5000 19.8138 3.6862 1.0000 1.00 89 VAL N 89 VAL HN -21523.10 6.5000 6.6601 -0.1601 1.0000 1.00 90 ILE N 90 ILE HN -21523.10 20.3000 20.9428 -0.6428 1.0000 1.00 91 ASP N 91 ASP HN -21523.10 1.9000 2.4898 -0.5898 1.0000 1.00 92 LYS N 92 LYS HN -21523.10 3.5000 4.1874 -0.6874 1.0000 1.00 93 ILE N 93 ILE HN -21523.10 4.5000 4.5162 -0.0162 1.0000 1.00 94 VAL N 94 VAL HN -21523.10 4.0000 3.9572 0.0428 1.0000 1.00 95 LEU N 95 LEU HN -21523.10 2.1000 2.5946 -0.4946 1.0000 1.00 96 LEU N 96 LEU HN -21523.10 3.1000 2.2826 0.8174 1.0000 1.00 97 ASP N 97 ASP HN -21523.10 0.3000 -0.1842 0.4842 1.0000 1.00 98 PHE N 98 PHE HN -21523.10 -3.2000 -4.6432 1.4432 1.0000 1.00 100 VAL N 100 VAL HN -21523.10 -8.1000 -8.0576 -0.0424 1.0000 1.00 101 ALA N 101 ALA HN -21523.10 3.6000 4.1218 -0.5218 1.0000 1.00 102 ALA N 102 ALA HN -21523.10 1.5000 1.6301 -0.1301 1.0000 1.00 103 VAL N 103 VAL HN -21523.10 -0.5000 -0.5114 0.0114 1.0000 1.00 104 LYS N 104 LYS HN -21523.10 -4.0000 -4.6379 0.6379 1.0000 1.00 105 SER N 105 SER HN -21523.10 -3.1000 -3.3980 0.2980 1.0000 1.00 106 SER N 106 SER HN -21523.10 -1.2000 -2.7763 1.5763 1.0000 1.00 107 VAL N 107 VAL HN -21523.10 3.8000 3.2542 0.5458 1.0000 1.00 108 VAL N 108 VAL HN -21523.10 3.7000 3.5008 0.1992 1.0000 1.00 109 ALA N 109 ALA HN -21523.10 3.3000 3.8885 -0.5885 1.0000 1.00 110 THR N 110 THR HN -21523.10 3.2000 2.8825 0.3175 1.0000 1.00