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 2bgn_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MWPVDP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.992 176.300 -0.513 0.000 1.140 1 M CA 0.000 55.135 55.300 -0.274 0.000 0.988 1 M CB 0.000 32.432 32.600 -0.280 0.000 1.302 2 W N 3.484 124.784 121.300 -0.000 0.000 3.033 2 W HA 0.829 5.489 4.660 -0.000 0.000 0.336 2 W C -2.030 174.489 176.519 -0.000 0.000 1.173 2 W CA -1.069 56.276 57.345 -0.000 0.000 1.185 2 W CB 0.317 29.777 29.460 -0.000 0.000 1.425 2 W HN 0.444 nan 8.180 nan 0.000 0.536 3 P HA 0.217 nan 4.420 nan 0.000 0.271 3 P C -0.539 176.832 177.300 0.119 0.000 1.233 3 P CA -0.390 62.792 63.100 0.136 0.000 0.789 3 P CB 0.156 31.923 31.700 0.111 0.000 0.951 4 V N -0.811 119.147 119.914 0.074 0.000 2.614 4 V HA 0.353 4.473 4.120 0.000 0.000 0.291 4 V C 0.360 176.478 176.094 0.039 0.000 1.049 4 V CA -0.661 61.672 62.300 0.054 0.000 1.038 4 V CB 0.767 32.613 31.823 0.039 0.000 0.980 4 V HN 0.735 nan 8.190 nan 0.000 0.481 5 D N 3.585 124.001 120.400 0.027 0.000 2.506 5 D HA 0.584 5.224 4.640 0.000 0.000 0.254 5 D C -1.938 174.365 176.300 0.006 0.000 1.089 5 D CA -1.312 52.695 54.000 0.012 0.000 1.050 5 D CB 0.330 41.129 40.800 -0.002 0.000 1.221 5 D HN 0.504 nan 8.370 nan 0.000 0.589 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 6 P CB 0.000 31.697 31.700 -0.006 0.000 0.726