REMARK 114 couplings selected: Max(ResID I, ResID J) within 5 to 151. # NMRPipe/DYNAMO Dipolar Coupling Simulation. # PDB xray_h.pdb Residues 3 to 999, 169 total. DATA N 114 DATA N_SVD 114 DATA N_PDB 1 DATA RMS 2.234 DATA Chi2 569.093 DATA Q_FACTOR 0.298 DATA CORR_R 0.943 # 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 -2.2448e-05 7.8008e-04 2.6452e-04 -9.8667e-05 -4.7089e-04 DATA S_XYZ 1.2730e-04 6.0103e-04 -7.2833e-04 DATA EULER_SOLUTIONS 2 DATA EULER_ANGLES 57.29 8.52 -127.36 DATA EULER_ANGLES -122.71 171.48 52.64 DATA ROTATION_MATRIX 1 -0.600054 0.353878 -0.717430 DATA ROTATION_MATRIX 2 -0.786114 -0.426984 0.446889 DATA ROTATION_MATRIX 3 -0.148187 0.832139 0.534402 DATA Da -3.641644e-04 DATA Dr -1.579110e-04 DATA Aa -7.283289e-04 DATA Ar -3.158220e-04 DATA Da_HN -7.861 DATA Rhombicity 0.434 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 5 GLN N 5 GLN HN -21585.20 -10.3600 -5.2380 -5.1220 1.0000 1.00 13 GLN N 13 GLN HN -21585.20 3.1200 6.3372 -3.2172 1.0000 1.00 14 ALA N 14 ALA HN -21585.20 0.9700 2.4262 -1.4562 1.0000 1.00 16 PHE N 16 PHE HN -21585.20 10.0900 9.4353 0.6547 1.0000 1.00 17 GLU N 17 GLU HN -21585.20 2.8600 3.4821 -0.6221 1.0000 1.00 20 VAL N 20 VAL HN -21585.20 10.2600 8.1536 2.1064 1.0000 1.00 21 ALA N 21 ALA HN -21585.20 2.6100 1.3802 1.2298 1.0000 1.00 22 LYS N 22 LYS HN -21585.20 9.3500 4.3466 5.0034 1.0000 1.00 23 GLY N 23 GLY HN -21585.20 12.1200 11.1677 0.9523 1.0000 1.00 24 ARG N 24 ARG HN -21585.20 7.4300 6.4326 0.9974 1.0000 1.00 25 GLU N 25 GLU HN -21585.20 5.6300 4.4101 1.2199 1.0000 1.00 26 LEU N 26 LEU HN -21585.20 12.0300 10.0121 2.0179 1.0000 1.00 27 LEU N 27 LEU HN -21585.20 12.5900 10.8651 1.7249 1.0000 1.00 28 ALA N 28 ALA HN -21585.20 -6.6800 -9.0123 2.3323 1.0000 1.00 29 CYS N 29 CYS HN -21585.20 -6.5400 -7.7279 1.1879 1.0000 1.00 30 ASP N 30 ASP HN -21585.20 -3.3200 -0.5567 -2.7633 1.0000 1.00 31 ARG N 31 ARG HN -21585.20 1.7300 5.3786 -3.6486 1.0000 1.00 32 VAL N 32 VAL HN -21585.20 2.6400 1.9071 0.7329 1.0000 1.00 33 ILE N 33 ILE HN -21585.20 1.3800 1.5556 -0.1756 1.0000 1.00 34 VAL N 34 VAL HN -21585.20 4.6300 3.4049 1.2251 1.0000 1.00 35 TYR N 35 TYR HN -21585.20 4.3500 4.6102 -0.2602 1.0000 1.00 36 ALA N 36 ALA HN -21585.20 1.4600 1.5422 -0.0822 1.0000 1.00 37 PHE N 37 PHE HN -21585.20 -5.4900 -5.1125 -0.3775 1.0000 1.00 38 ASP N 38 ASP HN -21585.20 -15.1900 -15.3078 0.1178 1.0000 1.00 39 ASP N 39 ASP HN -21585.20 5.2600 1.3479 3.9121 1.0000 1.00 40 ASN N 40 ASN HN -21585.20 2.1400 -1.0188 3.1588 1.0000 1.00 41 TYR N 41 TYR HN -21585.20 -13.8100 -12.9427 -0.8673 1.0000 1.00 42 VAL N 42 VAL HN -21585.20 0.4600 4.7898 -4.3298 1.0000 1.00 45 VAL N 45 VAL HN -21585.20 -9.6600 -11.8846 2.2246 1.0000 1.00 46 VAL N 46 VAL HN -21585.20 3.4600 3.6842 -0.2242 1.0000 1.00 47 ALA N 47 ALA HN -21585.20 -3.2300 -3.6874 0.4574 1.0000 1.00 48 GLU N 48 GLU HN -21585.20 0.6300 -2.0815 2.7115 1.0000 1.00 49 SER N 49 SER HN -21585.20 -1.0400 2.4340 -3.4740 1.0000 1.00 50 VAL N 50 VAL HN -21585.20 0.7800 -1.0269 1.8069 1.0000 1.00 51 ALA N 51 ALA HN -21585.20 0.6800 1.2084 -0.5284 1.0000 1.00 52 GLU N 52 GLU HN -21585.20 7.6000 2.1733 5.4267 1.0000 1.00 53 GLY N 53 GLY HN -21585.20 7.4400 7.3197 0.1203 1.0000 1.00 54 TRP NE1 54 TRP HE1 -23645.17 6.5400 7.8698 -1.3298 1.0000 1.00 54 TRP N 54 TRP HN -21585.20 -14.4400 -14.4996 0.0596 1.0000 1.00 56 GLN N 56 GLN HN -21585.20 0.3300 1.1663 -0.8363 1.0000 1.00 58 ARG N 58 ARG HN -21585.20 12.3600 8.3739 3.9861 1.0000 1.00 59 ASP N 59 ASP HN -21585.20 -5.0500 -6.6284 1.5784 1.0000 1.00 60 GLN N 60 GLN HN -21585.20 7.6000 3.5236 4.0764 1.0000 1.00 61 VAL N 61 VAL HN -21585.20 -5.5100 -3.3774 -2.1326 1.0000 1.00 62 ILE N 62 ILE HN -21585.20 -16.5900 -13.4231 -3.1669 1.0000 1.00 63 GLU N 63 GLU HN -21585.20 -5.6400 -8.6538 3.0138 1.0000 1.00 64 ASP N 64 ASP HN -21585.20 -16.1000 -15.4449 -0.6551 1.0000 1.00 66 CYS N 66 CYS HN -21585.20 2.9000 -0.4480 3.3480 1.0000 1.00 67 PHE N 67 PHE HN -21585.20 1.3900 0.9292 0.4608 1.0000 1.00 68 ARG N 68 ARG HN -21585.20 -0.4600 -0.7347 0.2747 1.0000 1.00 69 GLU N 69 GLU HN -21585.20 -0.7400 2.8459 -3.5859 1.0000 1.00 71 TRP NE1 71 TRP HE1 -23626.61 -13.0700 -14.7644 1.6944 1.0000 1.00 72 VAL N 72 VAL HN -21585.20 -2.4100 -2.5483 0.1383 1.0000 1.00 74 ALA N 74 ALA HN -21585.20 -9.8800 -8.5158 -1.3642 1.0000 1.00 75 TYR N 75 TYR HN -21585.20 0.1900 -2.8267 3.0167 1.0000 1.00 76 ARG N 76 ARG HN -21585.20 -2.9200 -4.6436 1.7236 1.0000 1.00 78 GLY N 78 GLY HN -21585.20 8.0300 5.2787 2.7513 1.0000 1.00 79 ARG N 79 ARG HN -21585.20 12.8200 12.1006 0.7194 1.0000 1.00 80 ILE N 80 ILE HN -21585.20 2.9000 6.0381 -3.1381 1.0000 1.00 81 GLN N 81 GLN HN -21585.20 1.0700 1.3222 -0.2522 1.0000 1.00 82 ALA N 82 ALA HN -21585.20 1.7400 2.9563 -1.2163 1.0000 1.00 83 THR N 83 THR HN -21585.20 -0.2500 0.6725 -0.9225 1.0000 1.00 84 THR N 84 THR HN -21585.20 7.6500 2.7737 4.8763 1.0000 1.00 85 ASP N 85 ASP HN -21585.20 4.3600 3.1726 1.1874 1.0000 1.00 87 PHE N 87 PHE HN -21585.20 9.9300 7.3587 2.5713 1.0000 1.00 88 LYS N 88 LYS HN -21585.20 -14.2700 -13.9782 -0.2918 1.0000 1.00 89 ALA N 89 ALA HN -21585.20 4.2400 3.9556 0.2844 1.0000 1.00 91 LEU N 91 LEU HN -21585.20 9.7000 9.6154 0.0846 1.0000 1.00 92 THR N 92 THR HN -21585.20 -9.3100 -7.0341 -2.2759 1.0000 1.00 95 HIS N 95 HIS HN -21585.20 -2.8000 -0.7462 -2.0538 1.0000 1.00 96 LEU N 96 LEU HN -21585.20 0.0200 -5.2566 5.2766 1.0000 1.00 97 ASN N 97 ASN HN -21585.20 1.8700 2.8433 -0.9733 1.0000 1.00 98 GLN N 98 GLN HN -21585.20 3.6500 2.8405 0.8095 1.0000 1.00 99 LEU N 99 LEU HN -21585.20 -8.1000 -9.6954 1.5954 1.0000 1.00 104 VAL N 104 VAL HN -21585.20 10.5000 12.1944 -1.6944 1.0000 1.00 107 ASN N 107 ASN HN -21585.20 0.3400 -0.9594 1.2994 1.0000 1.00 108 LEU N 108 LEU HN -21585.20 3.1200 3.2257 -0.1057 1.0000 1.00 109 VAL N 109 VAL HN -21585.20 1.7300 1.7100 0.0200 1.0000 1.00 110 VAL N 110 VAL HN -21585.20 4.2200 3.5978 0.6222 1.0000 1.00 112 MET N 112 MET HN -21585.20 -4.0400 -5.2465 1.2065 1.0000 1.00 113 VAL N 113 VAL HN -21585.20 6.3300 7.9980 -1.6680 1.0000 1.00 114 ILE N 114 ILE HN -21585.20 -3.8800 -4.3575 0.4775 1.0000 1.00 115 ASP N 115 ASP HN -21585.20 0.1800 4.5776 -4.3976 1.0000 1.00 116 ASP N 116 ASP HN -21585.20 7.5800 9.6809 -2.1009 1.0000 1.00 117 GLN N 117 GLN HN -21585.20 -3.9700 -1.0600 -2.9100 1.0000 1.00 118 LEU N 118 LEU HN -21585.20 3.3300 1.9633 1.3667 1.0000 1.00 119 PHE N 119 PHE HN -21585.20 2.9100 1.7139 1.1961 1.0000 1.00 120 GLY N 120 GLY HN -21585.20 3.0900 1.7700 1.3200 1.0000 1.00 121 LEU N 121 LEU HN -21585.20 2.2100 3.5617 -1.3517 1.0000 1.00 122 LEU N 122 LEU HN -21585.20 2.5300 2.4204 0.1096 1.0000 1.00 123 ILE N 123 ILE HN -21585.20 5.7600 4.7633 0.9967 1.0000 1.00 124 ALA N 124 ALA HN -21585.20 3.4100 3.1195 0.2905 1.0000 1.00 125 HIS N 125 HIS HN -21585.20 -3.2800 -3.6066 0.3266 1.0000 1.00 126 GLN N 126 GLN HN -21585.20 -0.3400 0.5990 -0.9390 1.0000 1.00 131 ARG N 131 ARG HN -21585.20 9.8600 5.7811 4.0789 1.0000 1.00 132 GLN N 132 GLN HN -21585.20 11.0300 9.5389 1.4911 1.0000 1.00 133 TRP N 133 TRP HN -21585.20 1.7200 1.8807 -0.1607 1.0000 1.00 134 GLN N 134 GLN HN -21585.20 1.5200 2.1263 -0.6063 1.0000 1.00 135 GLU N 135 GLU HN -21585.20 6.0300 5.0524 0.9776 1.0000 1.00 136 ILE N 136 ILE HN -21585.20 3.6200 7.0507 -3.4307 1.0000 1.00 137 GLU N 137 GLU HN -21585.20 -5.9200 -2.5962 -3.3238 1.0000 1.00 138 ILE N 138 ILE HN -21585.20 5.3200 4.6305 0.6895 1.0000 1.00 139 ASP N 139 ASP HN -21585.20 3.7900 8.3917 -4.6017 1.0000 1.00 140 GLN N 140 GLN HN -21585.20 1.9000 3.0114 -1.1114 1.0000 1.00 141 PHE N 141 PHE HN -21585.20 -1.2000 0.1174 -1.3174 1.0000 1.00 142 SER N 142 SER HN -21585.20 7.9700 8.6662 -0.6962 1.0000 1.00 143 GLU N 143 GLU HN -21585.20 9.5400 9.1931 0.3469 1.0000 1.00 144 LEU N 144 LEU HN -21585.20 -0.6200 -3.8823 3.2623 1.0000 1.00 145 ALA N 145 ALA HN -21585.20 1.3300 2.2032 -0.8732 1.0000 1.00 146 SER N 146 SER HN -21585.20 9.7600 8.4961 1.2639 1.0000 1.00 148 GLY N 148 GLY HN -21585.20 -2.5100 -3.2497 0.7397 1.0000 1.00 149 SER N 149 SER HN -21585.20 3.7900 1.1826 2.6074 1.0000 1.00 150 LEU N 150 LEU HN -21585.20 12.2600 7.7860 4.4740 1.0000 1.00 151 VAL N 151 VAL HN -21585.20 -0.4900 -0.4893 -0.0007 1.0000 1.00