REMARK 132 couplings selected: Max(ResID I, ResID J) within 2 to 155. # NMRPipe/DYNAMO Dipolar Coupling Simulation. # PDB lowest_155.pdb Residues 1 to 700, 168 total. DATA N 132 DATA N_SVD 132 DATA N_PDB 1 DATA RMS 2.197 DATA Chi2 636.920 DATA Q_FACTOR 0.266 DATA CORR_R 0.938 # 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 3.3428e-04 -1.0960e-03 -5.1378e-05 2.5025e-04 3.1599e-04 DATA S_XYZ 9.7263e-05 6.8766e-04 -7.8492e-04 DATA EULER_SOLUTIONS 2 DATA EULER_ANGLES 156.08 -74.38 -21.63 DATA EULER_ANGLES -23.92 -105.62 158.37 DATA ROTATION_MATRIX 1 0.250312 -0.699958 0.668882 DATA ROTATION_MATRIX 2 -0.099282 -0.705792 -0.701428 DATA ROTATION_MATRIX 3 0.963061 0.109168 -0.246161 DATA Da -3.924625e-04 DATA Dr -1.967998e-04 DATA Aa -7.849250e-04 DATA Ar -3.935996e-04 DATA Da_HN -8.471 DATA Rhombicity 0.501 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 1.3116 0.0684 1.0000 1.00 4 VAL N 4 VAL HN -21585.20 4.3200 4.1868 0.1332 1.0000 1.00 5 GLN N 5 GLN HN -21585.20 -10.3600 -9.5642 -0.7958 1.0000 1.00 13 GLN N 13 GLN HN -21585.20 3.1200 3.8605 -0.7405 1.0000 1.00 14 ALA N 14 ALA HN -21585.20 0.9700 2.0198 -1.0498 1.0000 1.00 16 PHE N 16 PHE HN -21585.20 10.0900 10.9425 -0.8525 1.0000 1.00 17 GLU N 17 GLU HN -21585.20 2.8600 2.9163 -0.0563 1.0000 1.00 20 VAL N 20 VAL HN -21585.20 10.2600 8.9932 1.2668 1.0000 1.00 21 ALA N 21 ALA HN -21585.20 2.6100 2.6227 -0.0127 1.0000 1.00 22 LYS N 22 LYS HN -21585.20 9.4800 9.1874 0.2926 1.0000 1.00 23 GLY N 23 GLY HN -21585.20 11.8100 12.4724 -0.6624 1.0000 1.00 24 ARG N 24 ARG HN -21585.20 7.4300 7.9233 -0.4933 1.0000 1.00 25 GLU N 25 GLU HN -21585.20 5.6300 4.7310 0.8990 1.0000 1.00 26 LEU N 26 LEU HN -21585.20 12.0300 11.9372 0.0928 1.0000 1.00 27 LEU N 27 LEU HN -21585.20 12.5900 13.3943 -0.8043 1.0000 1.00 28 ALA N 28 ALA HN -21585.20 -6.6800 -6.8963 0.2163 1.0000 1.00 29 CYS N 29 CYS HN -21585.20 -4.7200 -7.8710 3.1510 1.0000 1.00 30 ASP N 30 ASP HN -21585.20 -4.1100 -1.1146 -2.9954 1.0000 1.00 31 ARG N 31 ARG HN -21585.20 1.1700 2.2599 -1.0899 1.0000 1.00 32 VAL N 32 VAL HN -21585.20 2.6400 4.0099 -1.3699 1.0000 1.00 33 ILE N 33 ILE HN -21585.20 1.3800 1.4469 -0.0669 1.0000 1.00 34 VAL N 34 VAL HN -21585.20 4.6300 3.1806 1.4494 1.0000 1.00 35 TYR N 35 TYR HN -21585.20 4.3500 3.7210 0.6290 1.0000 1.00 36 ALA N 36 ALA HN -21585.20 0.7800 2.9873 -2.2073 1.0000 1.00 37 PHE N 37 PHE HN -21585.20 -5.4900 -5.0861 -0.4039 1.0000 1.00 38 ASP N 38 ASP HN -21585.20 -15.1900 -16.5104 1.3204 1.0000 1.00 39 ASP N 39 ASP HN -21585.20 5.2600 4.3141 0.9459 1.0000 1.00 40 ASN N 40 ASN HN -21585.20 2.1400 2.1475 -0.0075 1.0000 1.00 41 TYR N 41 TYR HN -21585.20 -13.7200 -16.0482 2.3282 1.0000 1.00 42 VAL N 42 VAL HN -21585.20 0.4600 -1.8824 2.3424 1.0000 1.00 42 VAL N 42 VAL HN -21585.20 -1.3700 -1.8824 0.5124 1.0000 1.00 44 THR N 44 THR HN -21585.20 2.8900 2.2718 0.6182 1.0000 1.00 45 VAL N 45 VAL HN -21585.20 -9.6600 -9.0681 -0.5919 1.0000 1.00 46 VAL N 46 VAL HN -21585.20 3.4600 3.1147 0.3453 1.0000 1.00 47 ALA N 47 ALA HN -21585.20 -4.2400 -3.9144 -0.3256 1.0000 1.00 48 GLU N 48 GLU HN -21585.20 -0.8100 1.0261 -1.8361 1.0000 1.00 49 SER N 49 SER HN -21585.20 -1.0400 -0.8090 -0.2310 1.0000 1.00 50 VAL N 50 VAL HN -21585.20 0.7800 3.0759 -2.2959 1.0000 1.00 51 ALA N 51 ALA HN -21585.20 0.6800 1.4489 -0.7689 1.0000 1.00 52 GLU N 52 GLU HN -21585.20 7.6000 7.1364 0.4636 1.0000 1.00 53 GLY N 53 GLY HN -21585.20 7.4400 6.2954 1.1446 1.0000 1.00 54 TRP N 54 TRP HN -21585.20 -14.4400 -12.6709 -1.7691 1.0000 1.00 56 GLN N 56 GLN HN -21585.20 0.3300 1.1006 -0.7706 1.0000 1.00 58 ARG N 58 ARG HN -21585.20 12.3600 -1.0400 13.4000 1.0000 1.00 59 ASP N 59 ASP HN -21585.20 -5.0500 -5.2870 0.2370 1.0000 1.00 59 ASP N 59 ASP HN -21585.20 -3.2500 -5.2870 2.0370 1.0000 1.00 60 GLN N 60 GLN HN -21585.20 7.6000 5.7444 1.8556 1.0000 1.00 61 VAL N 61 VAL HN -21585.20 -5.5900 -5.6188 0.0288 1.0000 1.00 61 VAL N 61 VAL HN -21585.20 -5.5100 -5.6188 0.1088 1.0000 1.00 62 ILE N 62 ILE HN -21585.20 -16.5900 -16.3661 -0.2239 1.0000 1.00 63 GLU N 63 GLU HN -21585.20 -5.6400 -2.2273 -3.4127 1.0000 1.00 64 ASP N 64 ASP HN -21585.20 -16.1000 -13.6220 -2.4780 1.0000 1.00 66 CYS N 66 CYS HN -21585.20 2.9000 2.3622 0.5378 1.0000 1.00 67 PHE N 67 PHE HN -21585.20 1.6300 -4.7784 6.4084 1.0000 1.00 68 ARG N 68 ARG HN -21585.20 -0.4600 -2.9469 2.4869 1.0000 1.00 69 GLU N 69 GLU HN -21585.20 -1.2500 2.1914 -3.4414 1.0000 1.00 72 VAL N 72 VAL HN -21585.20 -0.1600 -0.0281 -0.1319 1.0000 1.00 72 VAL N 72 VAL HN -21585.20 -2.4100 -0.0281 -2.3819 1.0000 1.00 73 GLU N 73 GLU HN -21585.20 0.9000 -2.7488 3.6488 1.0000 1.00 74 ALA N 74 ALA HN -21585.20 -9.8800 -11.3083 1.4283 1.0000 1.00 75 TYR N 75 TYR HN -21585.20 0.1900 0.4863 -0.2963 1.0000 1.00 76 ARG N 76 ARG HN -21585.20 -2.9200 -5.0652 2.1452 1.0000 1.00 76 ARG N 76 ARG HN -21585.20 -2.2200 -5.0652 2.8452 1.0000 1.00 78 GLY N 78 GLY HN -21585.20 8.0300 6.7778 1.2522 1.0000 1.00 79 ARG N 79 ARG HN -21585.20 12.8200 14.1578 -1.3378 1.0000 1.00 80 ILE N 80 ILE HN -21585.20 2.9000 3.6680 -0.7680 1.0000 1.00 81 GLN N 81 GLN HN -21585.20 1.0700 -0.0244 1.0944 1.0000 1.00 81 GLN N 81 GLN HN -21585.20 0.4900 -0.0244 0.5144 1.0000 1.00 82 ALA N 82 ALA HN -21585.20 1.7400 -0.1635 1.9035 1.0000 1.00 83 THR N 83 THR HN -21585.20 -0.2500 -0.8626 0.6126 1.0000 1.00 84 THR N 84 THR HN -21585.20 7.6500 4.6483 3.0017 1.0000 1.00 85 ASP N 85 ASP HN -21585.20 5.2600 2.0937 3.1663 1.0000 1.00 87 PHE N 87 PHE HN -21585.20 9.9300 9.9002 0.0298 1.0000 1.00 88 LYS N 88 LYS HN -21585.20 -14.2700 -9.3903 -4.8797 1.0000 1.00 89 ALA N 89 ALA HN -21585.20 4.2400 3.5972 0.6428 1.0000 1.00 91 LEU N 91 LEU HN -21585.20 9.7000 7.6285 2.0715 1.0000 1.00 92 THR N 92 THR HN -21585.20 -9.3100 -9.3912 0.0812 1.0000 1.00 95 HIS N 95 HIS HN -21585.20 -2.8000 2.4395 -5.2395 1.0000 1.00 96 LEU N 96 LEU HN -21585.20 0.0200 -0.0309 0.0509 1.0000 1.00 97 ASN N 97 ASN HN -21585.20 1.8700 3.3618 -1.4918 1.0000 1.00 98 GLN N 98 GLN HN -21585.20 3.6500 2.0825 1.5675 1.0000 1.00 98 GLN N 98 GLN HN -21585.20 4.8000 2.0825 2.7175 1.0000 1.00 99 LEU N 99 LEU HN -21585.20 -4.6800 -5.3523 0.6723 1.0000 1.00 99 LEU N 99 LEU HN -21585.20 -8.1000 -5.3523 -2.7477 1.0000 1.00 104 VAL N 104 VAL HN -21585.20 10.5000 6.4334 4.0666 1.0000 1.00 104 VAL N 104 VAL HN -21585.20 9.7800 6.4334 3.3466 1.0000 1.00 107 ASN N 107 ASN HN -21585.20 0.5800 2.3011 -1.7211 1.0000 1.00 107 ASN N 107 ASN HN -21585.20 0.3400 2.3011 -1.9611 1.0000 1.00 108 LEU N 108 LEU HN -21585.20 3.1200 4.8443 -1.7243 1.0000 1.00 109 VAL N 109 VAL HN -21585.20 1.7300 -0.5260 2.2560 1.0000 1.00 109 VAL N 109 VAL HN -21585.20 3.5600 -0.5260 4.0860 1.0000 1.00 110 VAL N 110 VAL HN -21585.20 4.2200 3.9867 0.2333 1.0000 1.00 112 MET N 112 MET HN -21585.20 -4.0400 -2.4290 -1.6110 1.0000 1.00 113 VAL N 113 VAL HN -21585.20 6.3300 7.0403 -0.7103 1.0000 1.00 114 ILE N 114 ILE HN -21585.20 -3.8800 -3.4550 -0.4250 1.0000 1.00 115 ASP N 115 ASP HN -21585.20 0.1800 0.4983 -0.3183 1.0000 1.00 116 ASP N 116 ASP HN -21585.20 7.5800 10.3612 -2.7812 1.0000 1.00 117 GLN N 117 GLN HN -21585.20 -3.9700 -3.7686 -0.2014 1.0000 1.00 118 LEU N 118 LEU HN -21585.20 5.1800 2.8892 2.2908 1.0000 1.00 119 PHE N 119 PHE HN -21585.20 2.9100 5.4705 -2.5605 1.0000 1.00 120 GLY N 120 GLY HN -21585.20 3.0900 3.8882 -0.7982 1.0000 1.00 121 LEU N 121 LEU HN -21585.20 0.8400 3.1231 -2.2831 1.0000 1.00 121 LEU N 121 LEU HN -21585.20 2.2100 3.1231 -0.9131 1.0000 1.00 122 LEU N 122 LEU HN -21585.20 2.5300 1.5342 0.9958 1.0000 1.00 123 ILE N 123 ILE HN -21585.20 5.7600 4.9172 0.8428 1.0000 1.00 124 ALA N 124 ALA HN -21585.20 3.8600 3.1333 0.7267 1.0000 1.00 125 HIS N 125 HIS HN -21585.20 -3.7700 -1.3402 -2.4298 1.0000 1.00 125 HIS N 125 HIS HN -21585.20 -3.2800 -1.3402 -1.9398 1.0000 1.00 126 GLN N 126 GLN HN -21585.20 -0.3400 -2.7633 2.4233 1.0000 1.00 126 GLN N 126 GLN HN -21585.20 -1.0600 -2.7633 1.7033 1.0000 1.00 131 ARG N 131 ARG HN -21585.20 9.8600 9.2488 0.6112 1.0000 1.00 132 GLN N 132 GLN HN -21585.20 11.0300 9.2215 1.8085 1.0000 1.00 133 TRP N 133 TRP HN -21585.20 1.9200 2.5455 -0.6255 1.0000 1.00 133 TRP N 133 TRP HN -21585.20 0.9700 2.5455 -1.5755 1.0000 1.00 134 GLN N 134 GLN HN -21585.20 1.5200 1.2258 0.2942 1.0000 1.00 135 GLU N 135 GLU HN -21585.20 6.9900 6.3902 0.5998 1.0000 1.00 136 ILE N 136 ILE HN -21585.20 8.4900 5.1303 3.3597 1.0000 1.00 137 GLU N 137 GLU HN -21585.20 -5.9200 -5.3361 -0.5839 1.0000 1.00 138 ILE N 138 ILE HN -21585.20 5.3200 2.9327 2.3873 1.0000 1.00 139 ASP N 139 ASP HN -21585.20 -1.1800 2.0051 -3.1851 1.0000 1.00 140 GLN N 140 GLN HN -21585.20 1.9000 0.5336 1.3664 1.0000 1.00 141 PHE N 141 PHE HN -21585.20 -1.2000 -2.8921 1.6921 1.0000 1.00 142 SER N 142 SER HN -21585.20 7.9700 7.5046 0.4654 1.0000 1.00 143 GLU N 143 GLU HN -21585.20 9.5400 7.0456 2.4944 1.0000 1.00 144 LEU N 144 LEU HN -21585.20 -0.6200 -0.2390 -0.3810 1.0000 1.00 145 ALA N 145 ALA HN -21585.20 1.3300 2.0740 -0.7440 1.0000 1.00 146 SER N 146 SER HN -21585.20 9.7600 9.4136 0.3464 1.0000 1.00 148 GLY N 148 GLY HN -21585.20 -2.5100 -3.9272 1.4172 1.0000 1.00 149 SER N 149 SER HN -21585.20 3.7900 4.7867 -0.9967 1.0000 1.00 150 LEU N 150 LEU HN -21585.20 12.2600 9.2668 2.9932 1.0000 1.00 151 VAL N 151 VAL HN -21585.20 -0.4900 -0.1810 -0.3090 1.0000 1.00 155 LEU N 155 LEU HN -21585.20 3.4600 2.9303 0.5297 1.0000 1.00