REMARK 118 couplings selected: Max(ResID I, ResID J) within 2 to 155. # NMRPipe/DYNAMO Dipolar Coupling Simulation. # PDB start.pdb Residues 1 to 700, 169 total. DATA N 118 DATA N_SVD 118 DATA N_PDB 1 DATA RMS 1.563 DATA Chi2 288.371 DATA Q_FACTOR 0.185 DATA CORR_R 0.972 # Notes: # 1. Q-factor, RMS, and Correlation factor are each # computed from couplings scaled by W values # from the input table. # # 2. Q-factor is computed as the Sqrt of: # SumSq( Obs - Calc )/[N*(Da^2*(4 + 3Rh^2)/5)] # # 3. All euler angles are given as an XYZ Rotation # which rotates the PDB file onto the alignment # tensor frame. # # 4. Values for EULER_ANGLES are the XYZ rotations # calculated from the saupe matrix values. DATA TENSOR_MODE SVD (Order Matrix Method) DATA SAUPE 3.3476e-04 7.2023e-04 5.4607e-04 -2.3674e-04 -7.4676e-05 DATA S_XYZ 1.5677e-04 6.6668e-04 -8.2344e-04 DATA EULER_SOLUTIONS 2 DATA EULER_ANGLES 92.73 28.72 -125.14 DATA EULER_ANGLES -87.27 151.28 54.86 DATA ROTATION_MATRIX 1 -0.504817 -0.315156 -0.803639 DATA ROTATION_MATRIX 2 -0.717153 -0.365060 0.593652 DATA ROTATION_MATRIX 3 -0.480470 0.876018 -0.041726 DATA Da -4.117220e-04 DATA Dr -1.699688e-04 DATA Aa -8.234440e-04 DATA Ar -3.399375e-04 DATA Da_HN -8.887 DATA Rhombicity 0.413 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 -21585.20 1.3800 1.9529 -0.5729 1.0000 1.00 4 VAL N 4 VAL HN -21585.20 4.3200 3.9195 0.4005 1.0000 1.00 5 GLN N 5 GLN HN -21585.20 -10.3600 -10.7299 0.3699 1.0000 1.00 13 GLN N 13 GLN HN -21585.20 3.1200 3.4236 -0.3036 1.0000 1.00 14 ALA N 14 ALA HN -21585.20 0.9700 1.1899 -0.2199 1.0000 1.00 16 PHE N 16 PHE HN -21585.20 10.0900 10.3214 -0.2314 1.0000 1.00 17 GLU N 17 GLU HN -21585.20 2.8600 3.3179 -0.4579 1.0000 1.00 20 VAL N 20 VAL HN -21585.20 10.2600 8.9466 1.3134 1.0000 1.00 21 ALA N 21 ALA HN -21585.20 2.6100 2.0671 0.5429 1.0000 1.00 22 LYS N 22 LYS HN -21585.20 9.3500 9.8887 -0.5387 1.0000 1.00 23 GLY N 23 GLY HN -21585.20 12.1200 11.8999 0.2201 1.0000 1.00 24 ARG N 24 ARG HN -21585.20 7.4300 6.3138 1.1162 1.0000 1.00 25 GLU N 25 GLU HN -21585.20 5.6300 7.4166 -1.7866 1.0000 1.00 26 LEU N 26 LEU HN -21585.20 12.0300 11.3359 0.6941 1.0000 1.00 27 LEU N 27 LEU HN -21585.20 12.5900 11.9787 0.6113 1.0000 1.00 28 ALA N 28 ALA HN -21585.20 -6.6800 -7.5312 0.8512 1.0000 1.00 29 CYS N 29 CYS HN -21585.20 -6.5400 -7.1870 0.6470 1.0000 1.00 30 ASP N 30 ASP HN -21585.20 -3.3200 -1.7621 -1.5579 1.0000 1.00 31 ARG N 31 ARG HN -21585.20 1.7300 3.0775 -1.3475 1.0000 1.00 32 VAL N 32 VAL HN -21585.20 2.6400 1.6613 0.9787 1.0000 1.00 33 ILE N 33 ILE HN -21585.20 1.3800 0.9761 0.4039 1.0000 1.00 34 VAL N 34 VAL HN -21585.20 4.6300 3.2309 1.3991 1.0000 1.00 35 TYR N 35 TYR HN -21585.20 4.3500 3.2354 1.1146 1.0000 1.00 36 ALA N 36 ALA HN -21585.20 1.4600 3.8159 -2.3559 1.0000 1.00 37 PHE N 37 PHE HN -21585.20 -5.4900 -5.7682 0.2782 1.0000 1.00 38 ASP N 38 ASP HN -21585.20 -15.1900 -13.2305 -1.9595 1.0000 1.00 39 ASP N 39 ASP HN -21585.20 5.2600 3.2484 2.0116 1.0000 1.00 40 ASN N 40 ASN HN -21585.20 2.1400 1.0690 1.0710 1.0000 1.00 41 TYR N 41 TYR HN -21585.20 -13.8100 -13.6287 -0.1813 1.0000 1.00 42 VAL N 42 VAL HN -21585.20 -0.3900 -0.8395 0.4495 1.0000 1.00 44 THR N 44 THR HN -21585.20 2.8900 0.5728 2.3172 1.0000 1.00 45 VAL N 45 VAL HN -21585.20 -9.6600 -10.5908 0.9308 1.0000 1.00 46 VAL N 46 VAL HN -21585.20 3.4600 3.4822 -0.0222 1.0000 1.00 47 ALA N 47 ALA HN -21585.20 -3.2300 -3.1494 -0.0806 1.0000 1.00 48 GLU N 48 GLU HN -21585.20 0.6300 0.5876 0.0424 1.0000 1.00 49 SER N 49 SER HN -21585.20 -1.0400 0.0448 -1.0848 1.0000 1.00 50 VAL N 50 VAL HN -21585.20 0.7800 3.0713 -2.2913 1.0000 1.00 51 ALA N 51 ALA HN -21585.20 0.6800 0.3667 0.3133 1.0000 1.00 52 GLU N 52 GLU HN -21585.20 7.6000 6.7721 0.8279 1.0000 1.00 53 GLY N 53 GLY HN -21585.20 7.4400 5.7328 1.7072 1.0000 1.00 54 TRP NE1 54 TRP HE1 -25877.57 6.5400 7.2458 -0.7058 1.0000 1.00 54 TRP N 54 TRP HN -21585.20 -14.4400 -14.7086 0.2686 1.0000 1.00 56 GLN N 56 GLN HN -21585.20 0.3300 0.5689 -0.2389 1.0000 1.00 58 ARG N 58 ARG HN -21585.20 10.9000 3.3391 7.5609 1.0000 1.00 59 ASP N 59 ASP HN -21585.20 -5.0500 -6.4549 1.4049 1.0000 1.00 60 GLN N 60 GLN HN -21585.20 7.6000 4.5888 3.0112 1.0000 1.00 61 VAL N 61 VAL HN -21585.20 -5.5100 -7.2996 1.7896 1.0000 1.00 62 ILE N 62 ILE HN -21585.20 -16.5900 -16.2186 -0.3714 1.0000 1.00 63 GLU N 63 GLU HN -21585.20 -5.6400 -4.4440 -1.1960 1.0000 1.00 64 ASP N 64 ASP HN -21585.20 -16.1000 -15.5242 -0.5758 1.0000 1.00 66 CYS N 66 CYS HN -21585.20 2.9000 2.1459 0.7541 1.0000 1.00 67 PHE N 67 PHE HN -21585.20 1.3900 3.6637 -2.2737 1.0000 1.00 68 ARG N 68 ARG HN -21585.20 -0.4600 1.2664 -1.7264 1.0000 1.00 69 GLU N 69 GLU HN -21585.20 -0.7400 -3.6315 2.8915 1.0000 1.00 71 TRP NE1 71 TRP HE1 -25916.27 -13.0700 -13.8035 0.7335 1.0000 1.00 72 VAL N 72 VAL HN -21585.20 -2.4100 -2.0515 -0.3585 1.0000 1.00 74 ALA N 74 ALA HN -21585.20 -9.8800 -10.6837 0.8037 1.0000 1.00 75 TYR N 75 TYR HN -21585.20 0.1900 -0.6153 0.8053 1.0000 1.00 76 ARG N 76 ARG HN -21585.20 -2.9200 -5.3817 2.4617 1.0000 1.00 78 GLY N 78 GLY HN -21585.20 8.0300 5.7652 2.2648 1.0000 1.00 79 ARG N 79 ARG HN -21585.20 12.8200 13.9139 -1.0939 1.0000 1.00 80 ILE N 80 ILE HN -21585.20 2.9000 2.8766 0.0234 1.0000 1.00 81 GLN N 81 GLN HN -21585.20 1.0700 1.2377 -0.1677 1.0000 1.00 82 ALA N 82 ALA HN -21585.20 1.7400 1.0525 0.6875 1.0000 1.00 83 THR N 83 THR HN -21585.20 -0.2500 -0.5203 0.2703 1.0000 1.00 84 THR N 84 THR HN -21585.20 7.6500 5.1846 2.4654 1.0000 1.00 85 ASP N 85 ASP HN -21585.20 4.3600 3.6121 0.7479 1.0000 1.00 87 PHE N 87 PHE HN -21585.20 9.9300 5.8070 4.1230 1.0000 1.00 88 LYS N 88 LYS HN -21585.20 -14.2700 -14.2269 -0.0431 1.0000 1.00 89 ALA N 89 ALA HN -21585.20 4.2400 2.5162 1.7238 1.0000 1.00 91 LEU N 91 LEU HN -21585.20 9.7000 10.5771 -0.8771 1.0000 1.00 92 THR N 92 THR HN -21585.20 -9.3100 -9.2435 -0.0665 1.0000 1.00 95 HIS N 95 HIS HN -21585.20 -2.8000 3.0878 -5.8878 1.0000 1.00 96 LEU N 96 LEU HN -21585.20 0.0200 -1.6833 1.7033 1.0000 1.00 97 ASN N 97 ASN HN -21585.20 1.8700 2.9011 -1.0311 1.0000 1.00 98 GLN N 98 GLN HN -21585.20 3.6500 2.9242 0.7258 1.0000 1.00 99 LEU N 99 LEU HN -21585.20 -8.1000 -6.7293 -1.3707 1.0000 1.00 104 VAL N 104 VAL HN -21585.20 10.5000 8.9791 1.5209 1.0000 1.00 107 ASN N 107 ASN HN -21585.20 0.5800 3.4030 -2.8230 1.0000 1.00 108 LEU N 108 LEU HN -21585.20 3.1200 5.6733 -2.5533 1.0000 1.00 109 VAL N 109 VAL HN -21585.20 1.7300 3.2327 -1.5027 1.0000 1.00 110 VAL N 110 VAL HN -21585.20 4.2200 4.0404 0.1796 1.0000 1.00 112 MET N 112 MET HN -21585.20 -4.0400 -3.1495 -0.8905 1.0000 1.00 113 VAL N 113 VAL HN -21585.20 6.3300 7.3484 -1.0184 1.0000 1.00 114 ILE N 114 ILE HN -21585.20 -3.8800 -2.6706 -1.2094 1.0000 1.00 115 ASP N 115 ASP HN -21585.20 0.1800 -0.0969 0.2769 1.0000 1.00 116 ASP N 116 ASP HN -21585.20 7.5800 10.8078 -3.2278 1.0000 1.00 117 GLN N 117 GLN HN -21585.20 -3.9700 -4.0251 0.0551 1.0000 1.00 118 LEU N 118 LEU HN -21585.20 3.3300 2.3029 1.0271 1.0000 1.00 119 PHE N 119 PHE HN -21585.20 2.9100 3.7719 -0.8619 1.0000 1.00 120 GLY N 120 GLY HN -21585.20 3.0900 2.9562 0.1338 1.0000 1.00 121 LEU N 121 LEU HN -21585.20 2.2100 3.4795 -1.2695 1.0000 1.00 122 LEU N 122 LEU HN -21585.20 2.5300 3.0879 -0.5579 1.0000 1.00 123 ILE N 123 ILE HN -21585.20 5.7600 6.1750 -0.4150 1.0000 1.00 124 ALA N 124 ALA HN -21585.20 3.4100 3.4007 0.0093 1.0000 1.00 125 HIS N 125 HIS HN -21585.20 -3.2800 -2.3802 -0.8998 1.0000 1.00 126 GLN N 126 GLN HN -21585.20 -1.0600 -1.3649 0.3049 1.0000 1.00 131 ARG N 131 ARG HN -21585.20 9.8600 10.3840 -0.5240 1.0000 1.00 132 GLN N 132 GLN HN -21585.20 11.0300 10.8974 0.1326 1.0000 1.00 133 TRP N 133 TRP HN -21585.20 1.7200 0.3280 1.3920 1.0000 1.00 134 GLN N 134 GLN HN -21585.20 1.5200 1.6431 -0.1231 1.0000 1.00 135 GLU N 135 GLU HN -21585.20 6.0300 4.8281 1.2019 1.0000 1.00 136 ILE N 136 ILE HN -21585.20 3.6200 3.3386 0.2814 1.0000 1.00 137 GLU N 137 GLU HN -21585.20 -5.9200 -6.0363 0.1163 1.0000 1.00 138 ILE N 138 ILE HN -21585.20 5.3200 2.7246 2.5954 1.0000 1.00 139 ASP N 139 ASP HN -21585.20 3.7900 6.1360 -2.3460 1.0000 1.00 140 GLN N 140 GLN HN -21585.20 1.9000 1.4730 0.4270 1.0000 1.00 141 PHE N 141 PHE HN -21585.20 -1.2000 -1.9759 0.7759 1.0000 1.00 142 SER N 142 SER HN -21585.20 7.9700 7.8293 0.1407 1.0000 1.00 143 GLU N 143 GLU HN -21585.20 9.5400 8.5310 1.0090 1.0000 1.00 144 LEU N 144 LEU HN -21585.20 -0.6200 -0.9150 0.2950 1.0000 1.00 145 ALA N 145 ALA HN -21585.20 1.3300 1.2841 0.0459 1.0000 1.00 146 SER N 146 SER HN -21585.20 9.7600 9.1578 0.6022 1.0000 1.00 148 GLY N 148 GLY HN -21585.20 -2.5100 -4.1033 1.5933 1.0000 1.00 149 SER N 149 SER HN -21585.20 3.7900 3.7058 0.0842 1.0000 1.00 150 LEU N 150 LEU HN -21585.20 12.2600 9.8873 2.3727 1.0000 1.00 151 VAL N 151 VAL HN -21585.20 -0.4900 -0.7869 0.2969 1.0000 1.00 155 LEU N 155 LEU HN -21585.20 3.4600 3.1406 0.3194 1.0000 1.00