REMARK 135 couplings selected: Max(ResID I, ResID J) within 2 to 155. # NMRPipe/DYNAMO Dipolar Coupling Simulation. # PDB xray_h.pdb Residues 3 to 999, 169 total. DATA N 134 DATA N_SVD 134 DATA N_PDB 1 DATA RMS 3.139 DATA Chi2 1320.620 DATA Q_FACTOR 0.464 DATA CORR_R 0.874 # 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 -1.9811e-05 6.9051e-04 2.0478e-04 -1.2717e-04 -4.3734e-04 DATA S_XYZ 1.0192e-04 5.4993e-04 -6.5186e-04 DATA EULER_SOLUTIONS 2 DATA EULER_ANGLES 56.26 5.65 -129.97 DATA EULER_ANGLES -123.74 174.35 50.03 DATA ROTATION_MATRIX 1 -0.639327 0.373065 -0.672372 DATA ROTATION_MATRIX 2 -0.762604 -0.419605 0.492307 DATA ROTATION_MATRIX 3 -0.098468 0.827499 0.552766 DATA Da -3.259278e-04 DATA Dr -1.493357e-04 DATA Aa -6.518555e-04 DATA Ar -2.986714e-04 DATA Da_HN -7.035 DATA Rhombicity 0.458 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 9999.0000 9999.0000 1.0000 1.00 4 VAL N 4 VAL HN -21585.20 4.3200 -10.0109 14.3309 1.0000 1.00 5 GLN N 5 GLN HN -21585.20 -10.3600 -3.8985 -6.4615 1.0000 1.00 13 GLN N 13 GLN HN -21585.20 3.1200 5.7466 -2.6266 1.0000 1.00 14 ALA N 14 ALA HN -21585.20 0.9700 1.6928 -0.7228 1.0000 1.00 16 PHE N 16 PHE HN -21585.20 10.0900 8.4815 1.6085 1.0000 1.00 17 GLU N 17 GLU HN -21585.20 2.8600 2.9771 -0.1171 1.0000 1.00 18 THR N 18 THR HN -21585.20 -10.9800 2.5745 -13.5545 1.0000 1.00 20 VAL N 20 VAL HN -21585.20 10.2600 7.4129 2.8471 1.0000 1.00 21 ALA N 21 ALA HN -21585.20 2.6100 0.6997 1.9103 1.0000 1.00 22 LYS N 22 LYS HN -21585.20 9.3500 3.2614 6.0886 1.0000 1.00 23 GLY N 23 GLY HN -21585.20 12.1200 10.4035 1.7165 1.0000 1.00 24 ARG N 24 ARG HN -21585.20 7.4300 5.9796 1.4504 1.0000 1.00 25 GLU N 25 GLU HN -21585.20 5.6300 3.5232 2.1068 1.0000 1.00 26 LEU N 26 LEU HN -21585.20 12.0300 8.6640 3.3660 1.0000 1.00 27 LEU N 27 LEU HN -21585.20 12.5900 10.0753 2.5147 1.0000 1.00 28 ALA N 28 ALA HN -21585.20 -6.6800 -8.2301 1.5501 1.0000 1.00 29 CYS N 29 CYS HN -21585.20 -6.5400 -7.9166 1.3766 1.0000 1.00 30 ASP N 30 ASP HN -21585.20 -3.3200 -0.1711 -3.1489 1.0000 1.00 31 ARG N 31 ARG HN -21585.20 1.7300 5.0869 -3.3569 1.0000 1.00 32 VAL N 32 VAL HN -21585.20 2.6400 1.9265 0.7135 1.0000 1.00 33 ILE N 33 ILE HN -21585.20 1.3800 1.7464 -0.3664 1.0000 1.00 34 VAL N 34 VAL HN -21585.20 4.6300 3.1521 1.4779 1.0000 1.00 35 TYR N 35 TYR HN -21585.20 4.3500 4.4466 -0.0966 1.0000 1.00 36 ALA N 36 ALA HN -21585.20 1.4600 0.9378 0.5222 1.0000 1.00 37 PHE N 37 PHE HN -21585.20 -5.4900 -4.3068 -1.1832 1.0000 1.00 38 ASP N 38 ASP HN -21585.20 -15.1900 -13.6963 -1.4937 1.0000 1.00 39 ASP N 39 ASP HN -21585.20 5.2600 1.5472 3.7128 1.0000 1.00 40 ASN N 40 ASN HN -21585.20 2.1400 -1.0523 3.1923 1.0000 1.00 41 TYR N 41 TYR HN -21585.20 -13.8100 -12.0655 -1.7445 1.0000 1.00 42 VAL N 42 VAL HN -21585.20 0.4600 3.8541 -3.3941 1.0000 1.00 42 VAL N 42 VAL HN -21585.20 -0.3900 3.8541 -4.2441 1.0000 1.00 44 THR N 44 THR HN -21585.20 2.8900 -7.9626 10.8526 1.0000 1.00 45 VAL N 45 VAL HN -21585.20 -9.6600 -10.5191 0.8591 1.0000 1.00 46 VAL N 46 VAL HN -21585.20 3.4600 3.2907 0.1693 1.0000 1.00 47 ALA N 47 ALA HN -21585.20 -3.2300 -2.8014 -0.4286 1.0000 1.00 48 GLU N 48 GLU HN -21585.20 0.6300 -1.4071 2.0371 1.0000 1.00 49 SER N 49 SER HN -21585.20 -1.0400 2.1989 -3.2389 1.0000 1.00 50 VAL N 50 VAL HN -21585.20 0.7800 -0.4996 1.2796 1.0000 1.00 51 ALA N 51 ALA HN -21585.20 0.6800 1.3722 -0.6922 1.0000 1.00 52 GLU N 52 GLU HN -21585.20 7.6000 2.8075 4.7925 1.0000 1.00 53 GLY N 53 GLY HN -21585.20 7.4400 6.7651 0.6749 1.0000 1.00 54 TRP NE1 54 TRP HE1 -23645.17 6.5400 7.8650 -1.3250 1.0000 1.00 54 TRP N 54 TRP HN -21585.20 -14.4400 -12.4976 -1.9424 1.0000 1.00 56 GLN N 56 GLN HN -21585.20 0.3300 1.0208 -0.6908 1.0000 1.00 58 ARG N 58 ARG HN -21585.20 12.3600 6.8550 5.5050 1.0000 1.00 59 ASP N 59 ASP HN -21585.20 -5.0500 -5.9289 0.8789 1.0000 1.00 59 ASP N 59 ASP HN -21585.20 -3.2500 -5.9289 2.6789 1.0000 1.00 60 GLN N 60 GLN HN -21585.20 7.6000 3.7617 3.8383 1.0000 1.00 61 VAL N 61 VAL HN -21585.20 -5.5900 -3.1222 -2.4678 1.0000 1.00 61 VAL N 61 VAL HN -21585.20 -5.5100 -3.1222 -2.3878 1.0000 1.00 62 ILE N 62 ILE HN -21585.20 -16.5900 -12.0236 -4.5664 1.0000 1.00 63 GLU N 63 GLU HN -21585.20 -5.6400 -8.2882 2.6482 1.0000 1.00 64 ASP N 64 ASP HN -21585.20 -16.1000 -13.7030 -2.3970 1.0000 1.00 66 CYS N 66 CYS HN -21585.20 2.9000 -1.5446 4.4446 1.0000 1.00 67 PHE N 67 PHE HN -21585.20 1.3900 0.3466 1.0434 1.0000 1.00 68 ARG N 68 ARG HN -21585.20 -0.4600 -1.1910 0.7310 1.0000 1.00 69 GLU N 69 GLU HN -21585.20 -0.7400 1.4339 -2.1739 1.0000 1.00 71 TRP NE1 71 TRP HE1 -23626.61 -13.0700 -13.6212 0.5512 1.0000 1.00 72 VAL N 72 VAL HN -21585.20 -0.1600 -1.3883 1.2283 1.0000 1.00 72 VAL N 72 VAL HN -21585.20 -2.4100 -1.3883 -1.0217 1.0000 1.00 73 GLU N 73 GLU HN -21585.20 0.9000 -6.7785 7.6785 1.0000 1.00 74 ALA N 74 ALA HN -21585.20 -9.8800 -6.9549 -2.9251 1.0000 1.00 75 TYR N 75 TYR HN -21585.20 0.1900 -1.7457 1.9357 1.0000 1.00 76 ARG N 76 ARG HN -21585.20 -2.9200 -3.2868 0.3668 1.0000 1.00 76 ARG N 76 ARG HN -21585.20 -2.2200 -3.2868 1.0668 1.0000 1.00 78 GLY N 78 GLY HN -21585.20 8.0300 5.3669 2.6631 1.0000 1.00 79 ARG N 79 ARG HN -21585.20 12.8200 10.7837 2.0363 1.0000 1.00 80 ILE N 80 ILE HN -21585.20 2.9000 5.7161 -2.8161 1.0000 1.00 81 GLN N 81 GLN HN -21585.20 1.0700 1.5815 -0.5115 1.0000 1.00 81 GLN N 81 GLN HN -21585.20 0.4900 1.5815 -1.0915 1.0000 1.00 82 ALA N 82 ALA HN -21585.20 1.7400 2.7520 -1.0120 1.0000 1.00 83 THR N 83 THR HN -21585.20 -0.2500 0.9997 -1.2497 1.0000 1.00 84 THR N 84 THR HN -21585.20 7.6500 2.4678 5.1822 1.0000 1.00 85 ASP N 85 ASP HN -21585.20 4.3600 2.3160 2.0440 1.0000 1.00 87 PHE N 87 PHE HN -21585.20 9.9300 6.9628 2.9672 1.0000 1.00 88 LYS N 88 LYS HN -21585.20 -14.2700 -12.2417 -2.0283 1.0000 1.00 89 ALA N 89 ALA HN -21585.20 4.2400 3.7942 0.4458 1.0000 1.00 91 LEU N 91 LEU HN -21585.20 9.7000 8.7474 0.9526 1.0000 1.00 92 THR N 92 THR HN -21585.20 -9.3100 -7.3476 -1.9624 1.0000 1.00 95 HIS N 95 HIS HN -21585.20 -2.8000 -0.2807 -2.5193 1.0000 1.00 96 LEU N 96 LEU HN -21585.20 0.0200 -4.1153 4.1353 1.0000 1.00 97 ASN N 97 ASN HN -21585.20 1.8700 2.5952 -0.7252 1.0000 1.00 98 GLN N 98 GLN HN -21585.20 3.6500 2.3313 1.3187 1.0000 1.00 98 GLN N 98 GLN HN -21585.20 4.8000 2.3313 2.4687 1.0000 1.00 99 LEU N 99 LEU HN -21585.20 -5.6900 -8.1059 2.4159 1.0000 1.00 99 LEU N 99 LEU HN -21585.20 -8.1000 -8.1059 0.0059 1.0000 1.00 104 VAL N 104 VAL HN -21585.20 10.5000 11.3319 -0.8319 1.0000 1.00 104 VAL N 104 VAL HN -21585.20 9.7800 11.3319 -1.5519 1.0000 1.00 107 ASN N 107 ASN HN -21585.20 0.5800 -0.4687 1.0487 1.0000 1.00 107 ASN N 107 ASN HN -21585.20 0.3400 -0.4687 0.8087 1.0000 1.00 108 LEU N 108 LEU HN -21585.20 3.1200 3.1911 -0.0711 1.0000 1.00 109 VAL N 109 VAL HN -21585.20 1.7300 1.9242 -0.1942 1.0000 1.00 109 VAL N 109 VAL HN -21585.20 3.5600 1.9242 1.6358 1.0000 1.00 110 VAL N 110 VAL HN -21585.20 4.2200 3.2386 0.9814 1.0000 1.00 112 MET N 112 MET HN -21585.20 -4.0400 -4.0203 -0.0197 1.0000 1.00 113 VAL N 113 VAL HN -21585.20 6.3300 7.8887 -1.5587 1.0000 1.00 114 ILE N 114 ILE HN -21585.20 -3.8800 -3.0089 -0.8711 1.0000 1.00 115 ASP N 115 ASP HN -21585.20 0.1800 4.8844 -4.7044 1.0000 1.00 116 ASP N 116 ASP HN -21585.20 7.5800 8.9833 -1.4033 1.0000 1.00 117 GLN N 117 GLN HN -21585.20 -3.9700 -0.3484 -3.6216 1.0000 1.00 118 LEU N 118 LEU HN -21585.20 3.3300 2.1131 1.2169 1.0000 1.00 119 PHE N 119 PHE HN -21585.20 2.9100 2.3066 0.6034 1.0000 1.00 120 GLY N 120 GLY HN -21585.20 3.0900 1.9302 1.1598 1.0000 1.00 121 LEU N 121 LEU HN -21585.20 0.8400 3.2558 -2.4158 1.0000 1.00 121 LEU N 121 LEU HN -21585.20 2.2100 3.2558 -1.0458 1.0000 1.00 122 LEU N 122 LEU HN -21585.20 2.5300 2.0014 0.5286 1.0000 1.00 123 ILE N 123 ILE HN -21585.20 5.7600 4.6144 1.1456 1.0000 1.00 124 ALA N 124 ALA HN -21585.20 3.4100 2.8524 0.5576 1.0000 1.00 125 HIS N 125 HIS HN -21585.20 -3.7700 -2.7122 -1.0578 1.0000 1.00 125 HIS N 125 HIS HN -21585.20 -3.2800 -2.7122 -0.5678 1.0000 1.00 126 GLN N 126 GLN HN -21585.20 -0.3400 0.7534 -1.0934 1.0000 1.00 126 GLN N 126 GLN HN -21585.20 -1.0600 0.7534 -1.8134 1.0000 1.00 131 ARG N 131 ARG HN -21585.20 9.8600 5.2703 4.5897 1.0000 1.00 132 GLN N 132 GLN HN -21585.20 11.0300 7.8842 3.1458 1.0000 1.00 133 TRP N 133 TRP HN -21585.20 1.7200 2.3771 -0.6571 1.0000 1.00 133 TRP N 133 TRP HN -21585.20 0.9700 2.3771 -1.4071 1.0000 1.00 134 GLN N 134 GLN HN -21585.20 1.5200 1.9263 -0.4063 1.0000 1.00 135 GLU N 135 GLU HN -21585.20 6.0300 4.6067 1.4233 1.0000 1.00 136 ILE N 136 ILE HN -21585.20 3.6200 5.9854 -2.3654 1.0000 1.00 137 GLU N 137 GLU HN -21585.20 -5.9200 -2.4927 -3.4273 1.0000 1.00 138 ILE N 138 ILE HN -21585.20 5.3200 4.2456 1.0744 1.0000 1.00 139 ASP N 139 ASP HN -21585.20 3.7900 7.3987 -3.6087 1.0000 1.00 140 GLN N 140 GLN HN -21585.20 1.9000 2.0487 -0.1487 1.0000 1.00 141 PHE N 141 PHE HN -21585.20 -1.2000 0.1840 -1.3840 1.0000 1.00 142 SER N 142 SER HN -21585.20 7.9700 7.9485 0.0215 1.0000 1.00 143 GLU N 143 GLU HN -21585.20 9.5400 8.0438 1.4962 1.0000 1.00 144 LEU N 144 LEU HN -21585.20 -0.6200 -3.8346 3.2146 1.0000 1.00 145 ALA N 145 ALA HN -21585.20 1.3300 2.0783 -0.7483 1.0000 1.00 146 SER N 146 SER HN -21585.20 9.7600 7.5987 2.1613 1.0000 1.00 148 GLY N 148 GLY HN -21585.20 -2.5100 -3.4029 0.8929 1.0000 1.00 149 SER N 149 SER HN -21585.20 3.7900 0.9102 2.8798 1.0000 1.00 150 LEU N 150 LEU HN -21585.20 12.2600 6.6773 5.5827 1.0000 1.00 151 VAL N 151 VAL HN -21585.20 -0.4900 -1.2840 0.7940 1.0000 1.00 155 LEU N 155 LEU HN -21585.20 3.4600 -3.3109 6.7709 1.0000 1.00