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_X 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 0.000 175.925 176.300 -0.625 0.000 1.140 1 M CA 0.000 55.082 55.300 -0.364 0.000 0.988 1 M CB 0.000 32.430 32.600 -0.284 0.000 1.302 2 W N 3.848 125.148 121.300 -0.000 0.000 3.032 2 W HA 0.748 5.408 4.660 -0.000 0.000 0.335 2 W C -2.180 174.339 176.519 -0.000 0.000 1.154 2 W CA -1.365 55.980 57.345 -0.000 0.000 1.204 2 W CB 0.679 30.140 29.460 -0.000 0.000 1.416 2 W HN 0.449 nan 8.180 nan 0.000 0.521 3 P HA 0.053 nan 4.420 nan 0.000 0.264 3 P C -0.312 177.067 177.300 0.131 0.000 1.179 3 P CA -0.052 63.136 63.100 0.147 0.000 0.763 3 P CB 0.110 31.887 31.700 0.128 0.000 0.806 4 V N -0.476 119.489 119.914 0.084 0.000 3.109 4 V HA 0.704 4.824 4.120 0.000 0.000 0.317 4 V C -0.018 176.101 176.094 0.040 0.000 1.074 4 V CA -0.651 61.685 62.300 0.061 0.000 1.033 4 V CB 1.841 33.694 31.823 0.049 0.000 1.111 4 V HN 0.724 nan 8.190 nan 0.000 0.458 5 D N -0.260 120.155 120.400 0.025 0.000 2.362 5 D HA 0.306 4.946 4.640 0.000 0.000 0.228 5 D C -1.988 174.317 176.300 0.007 0.000 1.326 5 D CA -0.686 53.323 54.000 0.015 0.000 0.927 5 D CB 0.023 40.830 40.800 0.012 0.000 1.501 5 D HN 0.589 nan 8.370 nan 0.000 0.519 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P CA 0.000 63.103 63.100 0.005 0.000 0.800 6 P CB 0.000 31.704 31.700 0.006 0.000 0.726