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 3gsv_1_P DATA FIRST_RESID 1 DATA SEQUENCE NLVPQVATV 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 1 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 2 L N 1.317 122.540 121.223 -0.000 0.000 2.452 2 L HA 0.283 4.623 4.340 -0.000 0.000 0.267 2 L C 1.324 178.195 176.870 -0.000 0.000 1.188 2 L CA -0.551 54.289 54.840 -0.000 0.000 0.821 2 L CB 0.716 42.775 42.059 -0.000 0.000 1.102 2 L HN 0.253 8.483 8.230 -0.000 0.000 0.470 3 V N 4.273 124.187 119.914 -0.000 0.000 2.694 3 V HA -0.004 4.116 4.120 -0.000 0.000 0.306 3 V C -1.143 174.951 176.094 -0.000 0.000 1.054 3 V CA -0.713 61.587 62.300 -0.000 0.000 1.161 3 V CB 1.081 32.904 31.823 -0.000 0.000 0.916 3 V HN 0.716 8.906 8.190 -0.000 0.000 0.490 4 P HA 0.039 4.459 4.420 -0.000 0.000 0.223 4 P C -0.765 176.535 177.300 -0.000 0.000 1.151 4 P CA 0.757 63.857 63.100 -0.000 0.000 0.787 4 P CB 0.231 31.931 31.700 -0.000 0.000 0.788 5 Q N -1.288 118.512 119.800 -0.000 0.000 2.345 5 Q HA 0.572 4.912 4.340 -0.000 0.000 0.275 5 Q C -1.464 174.536 176.000 -0.000 0.000 1.063 5 Q CA -0.747 55.056 55.803 -0.000 0.000 0.819 5 Q CB 2.458 31.195 28.738 -0.000 0.000 1.356 5 Q HN -0.320 7.950 8.270 -0.000 0.000 0.418 6 V N 0.810 120.724 119.914 -0.000 0.000 2.409 6 V HA 0.809 4.929 4.120 -0.000 0.000 0.290 6 V C -0.388 175.706 176.094 -0.000 0.000 1.017 6 V CA -0.999 61.301 62.300 -0.000 0.000 0.841 6 V CB 1.344 33.167 31.823 -0.000 0.000 1.003 6 V HN 0.923 9.113 8.190 -0.000 0.000 0.426 7 A N 3.664 126.484 122.820 -0.000 0.000 2.425 7 A HA 0.604 4.924 4.320 -0.000 0.000 0.249 7 A C 0.847 178.431 177.584 -0.000 0.000 1.084 7 A CA 0.146 52.183 52.037 -0.000 0.000 0.781 7 A CB 0.212 19.212 19.000 -0.000 0.000 1.019 7 A HN 1.029 9.179 8.150 -0.000 0.000 0.490 8 T N 0.247 114.801 114.554 -0.000 0.000 2.913 8 T HA 0.459 4.809 4.350 -0.000 0.000 0.297 8 T C 0.634 175.334 174.700 -0.000 0.000 1.029 8 T CA -0.177 61.923 62.100 -0.000 0.000 1.104 8 T CB 0.566 69.433 68.868 -0.000 0.000 0.964 8 T HN 1.581 9.821 8.240 -0.000 0.000 0.532 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556