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 1vgc_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.269 109.069 108.800 -0.000 0.000 2.180 2 G HA2 0.003 3.963 3.960 -0.000 0.000 0.263 2 G HA3 0.003 3.963 3.960 -0.000 0.000 0.263 2 G C 0.071 174.971 174.900 -0.000 0.000 0.989 2 G CA 0.879 45.979 45.100 -0.000 0.000 0.692 2 G HN 2.548 10.838 8.290 -0.000 0.000 0.526 3 V N -1.792 118.122 119.914 -0.000 0.000 2.320 3 V HA 0.672 4.792 4.120 -0.000 0.000 0.268 3 V C -1.374 174.720 176.094 -0.000 0.000 1.021 3 V CA -2.355 59.945 62.300 -0.000 0.000 0.813 3 V CB 0.831 32.654 31.823 -0.000 0.000 1.054 3 V HN 0.108 8.298 8.190 -0.000 0.000 0.444 4 P HA 0.395 4.815 4.420 -0.000 0.000 0.267 4 P C 1.077 178.377 177.300 -0.000 0.000 1.200 4 P CA 0.291 63.391 63.100 -0.000 0.000 0.772 4 P CB 1.322 33.022 31.700 -0.000 0.000 0.855 5 A N 2.672 125.492 122.820 -0.000 0.000 2.014 5 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 5 A C 0.952 178.536 177.584 -0.000 0.000 1.163 5 A CA 0.795 52.832 52.037 -0.000 0.000 0.652 5 A CB -0.527 18.473 19.000 -0.000 0.000 0.808 5 A HN 0.566 8.716 8.150 -0.000 0.000 0.449 6 I N 0.923 121.493 120.570 -0.000 0.000 2.330 6 I HA 0.180 4.350 4.170 -0.000 0.000 0.286 6 I C -0.636 175.481 176.117 -0.000 0.000 1.025 6 I CA -0.711 60.589 61.300 -0.000 0.000 1.197 6 I CB 1.336 39.336 38.000 -0.000 0.000 1.358 6 I HN 0.072 8.282 8.210 -0.000 0.000 0.467 7 Q N 7.929 127.729 119.800 -0.000 0.000 2.263 7 Q HA 0.144 4.484 4.340 -0.000 0.000 0.289 7 Q C -2.018 173.982 176.000 -0.000 0.000 1.061 7 Q CA -0.761 55.042 55.803 -0.000 0.000 0.927 7 Q CB 0.183 28.921 28.738 -0.000 0.000 1.154 7 Q HN 0.352 8.622 8.270 -0.000 0.000 0.378 8 P HA 0.170 4.590 4.420 -0.000 0.000 0.274 8 P C -1.073 176.227 177.300 -0.000 0.000 1.231 8 P CA -0.320 62.780 63.100 -0.000 0.000 0.790 8 P CB 0.965 32.665 31.700 -0.000 0.000 0.951 9 V N 3.170 123.084 119.914 -0.000 0.000 2.487 9 V HA 0.362 4.482 4.120 -0.000 0.000 0.298 9 V C 0.501 176.595 176.094 -0.000 0.000 1.028 9 V CA -0.537 61.763 62.300 -0.000 0.000 0.860 9 V CB 1.504 33.327 31.823 -0.000 0.000 0.991 9 V HN 0.430 8.620 8.190 -0.000 0.000 0.427 10 L N 0.000 121.223 121.223 -0.000 0.000 2.949 10 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 10 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 10 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 10 L HN 0.000 8.230 8.230 -0.000 0.000 0.502