REMARK 102 couplings selected: Max(ResID I, ResID J) within 13 to 155. # NMRPipe/DYNAMO Dipolar Coupling Simulation. # PDB new.pdb Residues 12 to 300, 149 total. DATA N 102 DATA N_SVD 102 DATA N_PDB 1 DATA RMS 3.239 DATA Chi2 1070.119 DATA Q_FACTOR 0.492 DATA CORR_R 0.857 # 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 -5.5465e-04 6.4141e-05 1.8210e-04 2.8923e-04 2.4692e-07 DATA S_XYZ 1.3361e-04 5.1215e-04 -6.4575e-04 DATA EULER_SOLUTIONS 2 DATA EULER_ANGLES 3.67 17.45 57.66 DATA EULER_ANGLES -176.33 162.55 -122.34 DATA ROTATION_MATRIX 1 0.510357 -0.832865 0.214176 DATA ROTATION_MATRIX 2 0.805967 0.550101 0.218646 DATA ROTATION_MATRIX 3 -0.299921 0.061032 0.952010 DATA Da -3.228753e-04 DATA Dr -1.261799e-04 DATA Aa -6.457507e-04 DATA Ar -2.523598e-04 DATA Da_HN -6.969 DATA Rhombicity 0.391 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 13 GLN N 13 GLN HN -21585.20 3.1200 3.2525 -0.1325 1.0000 1.00 14 ALA N 14 ALA HN -21585.20 0.9700 0.5577 0.4123 1.0000 1.00 16 PHE N 16 PHE HN -21585.20 10.0900 10.0816 0.0084 1.0000 1.00 17 GLU N 17 GLU HN -21585.20 2.8600 1.2222 1.6378 1.0000 1.00 20 VAL N 20 VAL HN -21585.20 10.2600 7.8143 2.4457 1.0000 1.00 21 ALA N 21 ALA HN -21585.20 2.6100 2.2376 0.3724 1.0000 1.00 22 LYS N 22 LYS HN -21585.20 9.4800 4.9094 4.5706 1.0000 1.00 23 GLY N 23 GLY HN -21585.20 11.8100 8.8284 2.9816 1.0000 1.00 24 ARG N 24 ARG HN -21585.20 7.4300 6.3034 1.1266 1.0000 1.00 25 GLU N 25 GLU HN -21585.20 5.6300 2.5729 3.0571 1.0000 1.00 26 LEU N 26 LEU HN -21585.20 12.0300 9.4348 2.5952 1.0000 1.00 27 LEU N 27 LEU HN -21585.20 12.5900 7.9412 4.6488 1.0000 1.00 28 ALA N 28 ALA HN -21585.20 -6.6800 -6.7457 0.0657 1.0000 1.00 29 CYS N 29 CYS HN -21585.20 -4.7200 -7.8844 3.1644 1.0000 1.00 30 ASP N 30 ASP HN -21585.20 -4.1100 -1.4650 -2.6450 1.0000 1.00 31 ARG N 31 ARG HN -21585.20 1.1700 2.7592 -1.5892 1.0000 1.00 32 VAL N 32 VAL HN -21585.20 2.6400 1.4702 1.1698 1.0000 1.00 33 ILE N 33 ILE HN -21585.20 1.3800 0.7614 0.6186 1.0000 1.00 34 VAL N 34 VAL HN -21585.20 4.6300 2.5854 2.0446 1.0000 1.00 35 TYR N 35 TYR HN -21585.20 4.3500 2.1381 2.2119 1.0000 1.00 36 ALA N 36 ALA HN -21585.20 0.7800 -0.7276 1.5076 1.0000 1.00 37 PHE N 37 PHE HN -21585.20 -5.4900 -9.8042 4.3142 1.0000 1.00 38 ASP N 38 ASP HN -21585.20 -15.1900 -12.6500 -2.5400 1.0000 1.00 40 ASN N 40 ASN HN -21585.20 2.1400 1.3129 0.8271 1.0000 1.00 41 TYR N 41 TYR HN -21585.20 -13.7200 -13.2841 -0.4359 1.0000 1.00 45 VAL N 45 VAL HN -21585.20 -9.6600 -3.7760 -5.8840 1.0000 1.00 46 VAL N 46 VAL HN -21585.20 3.4600 3.2291 0.2309 1.0000 1.00 47 ALA N 47 ALA HN -21585.20 -4.2400 -3.7479 -0.4921 1.0000 1.00 48 GLU N 48 GLU HN -21585.20 -0.8100 -4.0252 3.2152 1.0000 1.00 49 SER N 49 SER HN -21585.20 -1.0400 0.1533 -1.1933 1.0000 1.00 50 VAL N 50 VAL HN -21585.20 0.7800 -2.8235 3.6035 1.0000 1.00 51 ALA N 51 ALA HN -21585.20 0.6800 2.9325 -2.2525 1.0000 1.00 52 GLU N 52 GLU HN -21585.20 7.6000 5.5866 2.0134 1.0000 1.00 53 GLY N 53 GLY HN -21585.20 7.4400 2.8238 4.6162 1.0000 1.00 54 TRP N 54 TRP HN -21585.20 -14.4400 -12.2036 -2.2364 1.0000 1.00 56 GLN N 56 GLN HN -21585.20 0.3300 1.0008 -0.6708 1.0000 1.00 58 ARG N 58 ARG HN -21585.20 12.3600 8.5129 3.8471 1.0000 1.00 59 ASP N 59 ASP HN -21585.20 -5.0500 -3.3543 -1.6957 1.0000 1.00 60 GLN N 60 GLN HN -21585.20 7.6000 10.2632 -2.6632 1.0000 1.00 61 VAL N 61 VAL HN -21585.20 -5.5900 -4.9619 -0.6281 1.0000 1.00 62 ILE N 62 ILE HN -21585.20 -16.5900 -12.8416 -3.7484 1.0000 1.00 63 GLU N 63 GLU HN -21585.20 -5.6400 -5.8420 0.2020 1.0000 1.00 66 CYS N 66 CYS HN -21585.20 2.9000 -2.7650 5.6650 1.0000 1.00 67 PHE N 67 PHE HN -21585.20 1.6300 6.5866 -4.9566 1.0000 1.00 68 ARG N 68 ARG HN -21585.20 -0.4600 5.8526 -6.3126 1.0000 1.00 72 VAL N 72 VAL HN -21585.20 -0.1600 -1.6626 1.5026 1.0000 1.00 74 ALA N 74 ALA HN -21585.20 -9.8800 -10.9553 1.0753 1.0000 1.00 75 TYR N 75 TYR HN -21585.20 0.1900 -1.9009 2.0909 1.0000 1.00 76 ARG N 76 ARG HN -21585.20 -2.9200 -8.6002 5.6802 1.0000 1.00 79 ARG N 79 ARG HN -21585.20 12.8200 7.0539 5.7661 1.0000 1.00 80 ILE N 80 ILE HN -21585.20 2.9000 6.2917 -3.3917 1.0000 1.00 81 GLN N 81 GLN HN -21585.20 1.0700 -0.2218 1.2918 1.0000 1.00 82 ALA N 82 ALA HN -21585.20 1.7400 -1.1804 2.9204 1.0000 1.00 83 THR N 83 THR HN -21585.20 -0.2500 -1.6540 1.4040 1.0000 1.00 84 THR N 84 THR HN -21585.20 7.6500 4.6770 2.9730 1.0000 1.00 85 ASP N 85 ASP HN -21585.20 5.2600 2.8844 2.3756 1.0000 1.00 88 LYS N 88 LYS HN -21585.20 -14.2700 -9.0327 -5.2373 1.0000 1.00 89 ALA N 89 ALA HN -21585.20 4.2400 -1.7104 5.9504 1.0000 1.00 95 HIS N 95 HIS HN -21585.20 -2.8000 3.1168 -5.9168 1.0000 1.00 96 LEU N 96 LEU HN -21585.20 0.0200 2.7042 -2.6842 1.0000 1.00 97 ASN N 97 ASN HN -21585.20 1.8700 4.7725 -2.9025 1.0000 1.00 98 GLN N 98 GLN HN -21585.20 3.6500 4.6202 -0.9702 1.0000 1.00 99 LEU N 99 LEU HN -21585.20 -4.6800 1.2343 -5.9143 1.0000 1.00 104 VAL N 104 VAL HN -21585.20 10.5000 4.1282 6.3718 1.0000 1.00 107 ASN N 107 ASN HN -21585.20 0.5800 -0.1938 0.7738 1.0000 1.00 108 LEU N 108 LEU HN -21585.20 3.1200 2.7962 0.3238 1.0000 1.00 109 VAL N 109 VAL HN -21585.20 1.7300 3.5539 -1.8239 1.0000 1.00 110 VAL N 110 VAL HN -21585.20 4.2200 2.1079 2.1121 1.0000 1.00 112 MET N 112 MET HN -21585.20 -4.0400 -2.7119 -1.3281 1.0000 1.00 113 VAL N 113 VAL HN -21585.20 6.3300 6.7929 -0.4629 1.0000 1.00 114 ILE N 114 ILE HN -21585.20 -3.8800 1.9447 -5.8247 1.0000 1.00 115 ASP N 115 ASP HN -21585.20 0.1800 2.1236 -1.9436 1.0000 1.00 116 ASP N 116 ASP HN -21585.20 7.5800 2.0516 5.5284 1.0000 1.00 117 GLN N 117 GLN HN -21585.20 -3.9700 -9.8548 5.8848 1.0000 1.00 118 LEU N 118 LEU HN -21585.20 5.1800 5.4459 -0.2659 1.0000 1.00 119 PHE N 119 PHE HN -21585.20 2.9100 7.3270 -4.4170 1.0000 1.00 120 GLY N 120 GLY HN -21585.20 3.0900 2.1481 0.9419 1.0000 1.00 121 LEU N 121 LEU HN -21585.20 0.8400 3.1200 -2.2800 1.0000 1.00 122 LEU N 122 LEU HN -21585.20 2.5300 0.5662 1.9638 1.0000 1.00 123 ILE N 123 ILE HN -21585.20 5.7600 0.4305 5.3295 1.0000 1.00 124 ALA N 124 ALA HN -21585.20 3.8600 2.3515 1.5085 1.0000 1.00 125 HIS N 125 HIS HN -21585.20 -3.7700 -2.2101 -1.5599 1.0000 1.00 126 GLN N 126 GLN HN -21585.20 -0.3400 3.8070 -4.1470 1.0000 1.00 132 GLN N 132 GLN HN -21585.20 11.0300 6.3302 4.6998 1.0000 1.00 133 TRP N 133 TRP HN -21585.20 1.9200 1.3114 0.6086 1.0000 1.00 134 GLN N 134 GLN HN -21585.20 1.5200 1.5074 0.0126 1.0000 1.00 135 GLU N 135 GLU HN -21585.20 6.9900 7.1899 -0.1999 1.0000 1.00 136 ILE N 136 ILE HN -21585.20 8.4900 2.3056 6.1844 1.0000 1.00 137 GLU N 137 GLU HN -21585.20 -5.9200 0.6501 -6.5701 1.0000 1.00 138 ILE N 138 ILE HN -21585.20 5.3200 5.5701 -0.2501 1.0000 1.00 140 GLN N 140 GLN HN -21585.20 1.9000 7.1692 -5.2692 1.0000 1.00 141 PHE N 141 PHE HN -21585.20 -1.2000 -0.0833 -1.1167 1.0000 1.00 142 SER N 142 SER HN -21585.20 7.9700 7.4304 0.5396 1.0000 1.00 143 GLU N 143 GLU HN -21585.20 9.5400 8.9254 0.6146 1.0000 1.00 144 LEU N 144 LEU HN -21585.20 -0.6200 3.8048 -4.4248 1.0000 1.00 145 ALA N 145 ALA HN -21585.20 1.3300 4.5616 -3.2316 1.0000 1.00 146 SER N 146 SER HN -21585.20 9.7600 9.2683 0.4917 1.0000 1.00 148 GLY N 148 GLY HN -21585.20 -2.5100 0.0651 -2.5751 1.0000 1.00 149 SER N 149 SER HN -21585.20 3.7900 7.0767 -3.2867 1.0000 1.00 150 LEU N 150 LEU HN -21585.20 12.2600 9.8938 2.3662 1.0000 1.00 151 VAL N 151 VAL HN -21585.20 -0.4900 0.2189 -0.7089 1.0000 1.00 155 LEU N 155 LEU HN -21585.20 3.4600 -1.0561 4.5161 1.0000 1.00