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_W 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 0.000 175.984 176.300 -0.527 0.000 1.140 1 M CA 0.000 55.150 55.300 -0.250 0.000 0.988 1 M CB 0.000 32.444 32.600 -0.259 0.000 1.302 2 W N 3.398 124.698 121.300 -0.000 0.000 3.031 2 W HA 0.796 5.456 4.660 -0.000 0.000 0.337 2 W C -2.134 174.385 176.519 -0.000 0.000 1.187 2 W CA -1.306 56.039 57.345 -0.000 0.000 1.166 2 W CB 0.226 29.686 29.460 -0.000 0.000 1.437 2 W HN 0.430 nan 8.180 nan 0.000 0.551 3 P HA 0.076 nan 4.420 nan 0.000 0.264 3 P C -0.390 176.979 177.300 0.114 0.000 1.179 3 P CA -0.237 62.944 63.100 0.135 0.000 0.763 3 P CB 0.011 31.786 31.700 0.125 0.000 0.806 4 V N 0.471 120.429 119.914 0.073 0.000 2.539 4 V HA 0.043 4.163 4.120 0.000 0.000 0.300 4 V C 0.313 176.435 176.094 0.047 0.000 1.019 4 V CA -0.349 61.983 62.300 0.053 0.000 1.160 4 V CB -0.344 31.501 31.823 0.036 0.000 0.901 4 V HN 0.629 nan 8.190 nan 0.000 0.481 5 D N 4.739 125.162 120.400 0.039 0.000 2.163 5 D HA 0.668 5.308 4.640 0.000 0.000 0.248 5 D C -1.891 174.418 176.300 0.016 0.000 1.035 5 D CA -1.258 52.758 54.000 0.027 0.000 0.872 5 D CB 1.577 42.388 40.800 0.017 0.000 1.183 5 D HN 0.589 nan 8.370 nan 0.000 0.445 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P CA 0.000 63.103 63.100 0.006 0.000 0.800 6 P CB 0.000 31.704 31.700 0.007 0.000 0.726