REMARK 75 couplings selected: Max(ResID I, ResID J) within 3 to 159. # NMRPipe/DYNAMO Dipolar Coupling Simulation. # PDB xray_h.pdb Residues 3 to 999, 169 total. DATA N 75 DATA N_SVD 75 DATA N_PDB 1 DATA RMS 3.064 DATA Chi2 706.391 DATA Q_FACTOR 0.414 DATA CORR_R 0.930 # 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 -2.3353e-05 -8.5097e-04 -2.9559e-04 9.9805e-05 4.0173e-04 DATA S_XYZ -1.0483e-04 -6.0479e-04 7.0962e-04 DATA EULER_SOLUTIONS 2 DATA EULER_ANGLES 62.59 10.91 -123.12 DATA EULER_ANGLES -117.41 169.09 56.88 DATA ROTATION_MATRIX 1 -0.536550 0.293745 -0.791092 DATA ROTATION_MATRIX 2 -0.822384 -0.392202 0.412143 DATA ROTATION_MATRIX 3 -0.189203 0.871717 0.452008 DATA Da 3.548119e-04 DATA Dr 1.666547e-04 DATA Aa 7.096237e-04 DATA Ar 3.333094e-04 DATA Da_HN 7.659 DATA Rhombicity 0.470 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 3 ALA HA 3 ALA CA 44539.47 -0.1000 -9.7468 9.6468 2.0800 0.48 4 VAL HA 4 VAL CA 44539.47 10.7000 25.9464 -15.2464 2.0800 0.48 13 GLN HA 13 GLN CA 44539.47 15.3000 22.9216 -7.6216 2.0800 0.48 16 PHE HA 16 PHE CA 44539.47 -11.9000 -3.2719 -8.6281 2.0800 0.48 17 GLU HA 17 GLU CA 44539.47 35.0000 30.8555 4.1445 2.0800 0.48 19 LEU HA 19 LEU CA 44539.47 -13.7000 -8.7695 -4.9305 2.0800 0.48 20 VAL HA 20 VAL CA 44539.47 2.9000 7.7808 -4.8808 2.0800 0.48 21 ALA HA 21 ALA CA 44539.47 9.6000 18.6733 -9.0733 2.0800 0.48 22 LYS HA 22 LYS CA 44539.47 -25.0000 -17.8896 -7.1104 2.0800 0.48 24 ARG HA 24 ARG CA 44539.47 15.4000 17.0635 -1.6635 2.0800 0.48 25 GLU HA 25 GLU CA 44539.47 0.4000 -0.3043 0.7043 2.0800 0.48 26 LEU HA 26 LEU CA 44539.47 -3.8000 -3.5349 -0.2651 2.0800 0.48 27 LEU HA 27 LEU CA 44539.47 -13.8000 -13.7384 -0.0616 2.0800 0.48 28 ALA HA 28 ALA CA 44539.47 -6.4000 -0.8138 -5.5862 2.0800 0.48 30 ASP HA 30 ASP CA 44539.47 -7.5000 -6.1471 -1.3529 2.0800 0.48 32 VAL HA 32 VAL CA 44539.47 20.4000 8.1372 12.2628 2.0800 0.48 36 ALA HA 36 ALA CA 44539.47 -5.3000 -1.2764 -4.0236 2.0800 0.48 38 ASP HA 38 ASP CA 44539.47 43.3000 29.8016 13.4984 2.0800 0.48 39 ASP HA 39 ASP CA 44539.47 -3.2000 -11.2979 8.0979 2.0800 0.48 40 ASN HA 40 ASN CA 44539.47 -1.4000 0.1649 -1.5649 2.0800 0.48 44 THR HA 44 THR CA 44539.47 17.2000 24.5579 -7.3579 2.0800 0.48 46 VAL HA 46 VAL CA 44539.47 -13.7000 -12.6774 -1.0226 2.0800 0.48 47 ALA HA 47 ALA CA 44539.47 -16.6000 -4.8707 -11.7293 2.0800 0.48 49 SER HA 49 SER CA 44539.47 -9.5000 -2.4344 -7.0656 2.0800 0.48 51 ALA HA 51 ALA CA 44539.47 22.4000 24.6385 -2.2385 2.0800 0.48 52 GLU HA 52 GLU CA 44539.47 -24.5000 -25.2555 0.7555 2.0800 0.48 53 GLY HA# 53 GLY CA 44539.47 -26.5000 -25.7010 -0.7990 2.0800 0.48 55 PRO HA 55 PRO CA 44539.47 -0.1000 -6.8362 6.7362 2.0800 0.48 59 ASP HA 59 ASP CA 44539.47 5.8000 4.7282 1.0718 2.0800 0.48 60 GLN HA 60 GLN CA 44539.47 -5.3000 -12.1079 6.8079 2.0800 0.48 68 ARG HA 68 ARG CA 44539.47 20.2000 30.3337 -10.1337 2.0800 0.48 69 GLU HA 69 GLU CA 44539.47 -25.9000 -20.7762 -5.1238 2.0800 0.48 73 GLU HA 73 GLU CA 44539.47 27.4000 23.5985 3.8015 2.0800 0.48 74 ALA HA 74 ALA CA 44539.47 0.5000 -2.7779 3.2779 2.0800 0.48 76 ARG HA 76 ARG CA 44539.47 9.9000 6.3824 3.5176 2.0800 0.48 77 GLN HA 77 GLN CA 44539.47 28.9000 22.2164 6.6836 2.0800 0.48 78 GLY HA# 78 GLY CA 44539.47 8.0000 3.2112 4.7888 2.0800 0.48 82 ALA HA 82 ALA CA 44539.47 -7.7000 -3.8830 -3.8170 2.0800 0.48 83 THR HA 83 THR CA 44539.47 -2.9000 -3.3822 0.4822 2.0800 0.48 84 THR HA 84 THR CA 44539.47 23.8000 19.1243 4.6757 2.0800 0.48 88 LYS HA 88 LYS CA 44539.47 25.0000 26.8872 -1.8872 2.0800 0.48 88 LYS HA 88 LYS CA 44539.47 29.4000 26.8872 2.5128 2.0800 0.48 89 ALA HA 89 ALA CA 44539.47 -14.7000 -14.1697 -0.5303 2.0800 0.48 92 THR HA 92 THR CA 44539.47 7.3000 14.7878 -7.4878 2.0800 0.48 97 ASN HA 97 ASN CA 44539.47 -19.1000 -2.6665 -16.4335 2.0800 0.48 98 GLN HA 98 GLN CA 44539.47 -15.1000 -8.6216 -6.4784 2.0800 0.48 105 ARG HA 105 ARG CA 44539.47 26.1000 23.5786 2.5214 2.0800 0.48 109 VAL HA 109 VAL CA 44539.47 -5.9000 -2.0308 -3.8692 2.0800 0.48 113 VAL HA 113 VAL CA 44539.47 -21.0000 -6.2547 -14.7453 2.0800 0.48 114 ILE HA 114 ILE CA 44539.47 -1.7000 -0.9165 -0.7835 2.0800 0.48 115 ASP HA 115 ASP CA 44539.47 11.2000 11.5273 -0.3273 2.0800 0.48 116 ASP HA 116 ASP CA 44539.47 -23.9000 -18.4835 -5.4165 2.0800 0.48 117 GLN HA 117 GLN CA 44539.47 -0.6000 9.2015 -9.8015 2.0800 0.48 119 PHE HA 119 PHE CA 44539.47 -31.6000 -26.9331 -4.6669 2.0800 0.48 122 LEU HA 122 LEU CA 44539.47 -8.3000 -8.9898 0.6898 2.0800 0.48 123 ILE HA 123 ILE CA 44539.47 -5.5000 -9.1169 3.6169 2.0800 0.48 124 ALA HA 124 ALA CA 44539.47 -2.6000 -1.1958 -1.4042 2.0800 0.48 127 ALA HA 127 ALA CA 44539.47 -7.8000 -6.3301 -1.4699 2.0800 0.48 130 PRO HA 130 PRO CA 44539.47 -26.5000 -25.5764 -0.9236 2.0800 0.48 132 GLN HA 132 GLN CA 44539.47 -19.0000 -14.8700 -4.1300 2.0800 0.48 132 GLN HA 132 GLN CA 44539.47 -16.6000 -14.8700 -1.7300 2.0800 0.48 133 TRP HA 133 TRP CA 44539.47 -6.4000 -3.2403 -3.1597 2.0800 0.48 134 GLN HA 134 GLN CA 44539.47 6.0000 9.2028 -3.2028 2.0800 0.48 135 GLU HA 135 GLU CA 44539.47 -21.8000 -18.9916 -2.8084 2.0800 0.48 136 ILE HA 136 ILE CA 44539.47 8.6000 11.5109 -2.9109 2.0800 0.48 137 GLU HA 137 GLU CA 44539.47 21.6000 15.2201 6.3799 2.0800 0.48 138 ILE HA 138 ILE CA 44539.47 -16.2000 -11.2920 -4.9080 2.0800 0.48 139 ASP HA 139 ASP CA 44539.47 -19.4000 -17.0185 -2.3815 2.0800 0.48 140 GLN HA 140 GLN CA 44539.47 24.2000 25.1545 -0.9545 2.0800 0.48 141 PHE HA 141 PHE CA 44539.47 6.0000 2.0746 3.9254 2.0800 0.48 142 SER HA 142 SER CA 44539.47 -16.1000 -10.7460 -5.3540 2.0800 0.48 143 GLU HA 143 GLU CA 44539.47 -8.5000 -10.1337 1.6337 2.0800 0.48 145 ALA HA 145 ALA CA 44539.47 -14.1000 -8.3171 -5.7829 2.0800 0.48 150 LEU HA 150 LEU CA 44539.47 -0.1000 -16.0972 15.9972 2.0800 0.48 159 GLU HA 159 GLU CA 44539.47 7.0000 16.3046 -9.3046 2.0800 0.48