REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ivb_1_M DATA FIRST_RESID 168 DATA SEQUENCE ASADSTTEGT P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 168 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 168 A C 0.000 177.584 177.584 -0.000 0.000 1.274 168 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 168 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 169 S N 1.231 116.931 115.700 -0.000 0.000 2.451 169 S HA 0.740 5.210 4.470 -0.000 0.000 0.301 169 S C 0.656 175.256 174.600 -0.000 0.000 1.116 169 S CA 0.131 58.331 58.200 -0.000 0.000 1.093 169 S CB 1.530 64.730 63.200 -0.000 0.000 1.017 169 S HN 1.821 10.131 8.310 -0.000 0.000 0.482 170 A N 3.214 126.034 122.820 -0.000 0.000 2.483 170 A HA 0.428 4.748 4.320 -0.000 0.000 0.238 170 A C 0.281 177.865 177.584 -0.000 0.000 1.070 170 A CA -0.275 51.762 52.037 -0.000 0.000 0.770 170 A CB 0.060 19.060 19.000 -0.000 0.000 1.008 170 A HN 0.861 9.011 8.150 -0.000 0.000 0.497 171 D N 0.072 120.472 120.400 -0.000 0.000 2.450 171 D HA 0.611 5.251 4.640 -0.000 0.000 0.238 171 D C -0.744 175.556 176.300 -0.000 0.000 1.020 171 D CA -0.412 53.589 54.000 -0.000 0.000 1.010 171 D CB 1.830 42.630 40.800 -0.000 0.000 1.342 171 D HN 0.404 8.774 8.370 -0.000 0.000 0.530 172 S N -1.419 114.281 115.700 -0.000 0.000 2.568 172 S HA 0.380 4.850 4.470 -0.000 0.000 0.293 172 S C 0.873 175.473 174.600 -0.000 0.000 1.089 172 S CA -0.183 58.017 58.200 -0.000 0.000 0.945 172 S CB 1.394 64.594 63.200 -0.000 0.000 1.077 172 S HN 0.566 8.876 8.310 -0.000 0.000 0.485 173 T N 0.033 114.587 114.554 -0.000 0.000 3.118 173 T HA 0.149 4.499 4.350 -0.000 0.000 0.260 173 T C 0.799 175.499 174.700 -0.000 0.000 1.139 173 T CA 0.931 63.031 62.100 -0.000 0.000 1.085 173 T CB -0.736 68.132 68.868 -0.000 0.000 0.934 173 T HN 0.761 9.001 8.240 -0.000 0.000 0.518 174 T N -1.077 113.477 114.554 -0.000 0.000 2.916 174 T HA 0.561 4.911 4.350 -0.000 0.000 0.292 174 T C -1.042 173.658 174.700 -0.000 0.000 1.064 174 T CA -1.063 61.037 62.100 -0.000 0.000 1.011 174 T CB 2.170 71.038 68.868 -0.000 0.000 1.152 174 T HN 0.219 8.459 8.240 -0.000 0.000 0.510 175 E N 0.809 121.009 120.200 -0.000 0.000 2.130 175 E HA 0.514 4.864 4.350 -0.000 0.000 0.284 175 E C 0.760 177.360 176.600 -0.000 0.000 1.018 175 E CA -0.131 56.269 56.400 -0.000 0.000 0.817 175 E CB 0.723 30.423 29.700 -0.000 0.000 1.078 175 E HN 1.164 9.524 8.360 -0.000 0.000 0.396 176 G N 2.599 111.399 108.800 -0.000 0.000 2.828 176 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.463 176 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.463 176 G C -0.275 174.625 174.900 -0.000 0.000 1.394 176 G CA -0.652 44.448 45.100 -0.000 0.000 0.862 176 G HN 0.454 8.744 8.290 -0.000 0.000 0.540 177 T N 3.051 117.605 114.554 -0.000 0.000 3.155 177 T HA 0.634 4.984 4.350 -0.000 0.000 0.384 177 T C -1.273 173.427 174.700 -0.000 0.000 1.351 177 T CA -0.055 62.045 62.100 -0.000 0.000 1.198 177 T CB 0.814 69.682 68.868 -0.000 0.000 1.106 177 T HN 0.802 9.042 8.240 -0.000 0.000 0.564 178 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 178 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 178 P CB 0.000 31.700 31.700 -0.000 0.000 0.000