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 1mfl_1_B DATA FIRST_RESID 1251 DATA SEQUENCE LDVPV 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 1251 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1251 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1251 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1251 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 1252 D N 3.436 123.836 120.400 -0.000 0.000 2.363 1252 D HA 0.359 4.999 4.640 -0.000 0.000 0.240 1252 D C -0.436 175.864 176.300 -0.000 0.000 1.236 1252 D CA -0.058 53.942 54.000 -0.000 0.000 0.927 1252 D CB 1.178 41.978 40.800 -0.000 0.000 1.150 1252 D HN 0.206 8.576 8.370 -0.000 0.000 0.458 1253 V N 1.270 121.184 119.914 -0.000 0.000 2.409 1253 V HA 0.311 4.431 4.120 -0.000 0.000 0.290 1253 V C -2.182 173.912 176.094 -0.000 0.000 1.017 1253 V CA -1.388 60.912 62.300 -0.000 0.000 0.841 1253 V CB 0.954 32.777 31.823 -0.000 0.000 1.003 1253 V HN 0.592 8.782 8.190 -0.000 0.000 0.426 1254 P HA 0.395 4.815 4.420 -0.000 0.000 0.271 1254 P C -0.444 176.856 177.300 -0.000 0.000 1.220 1254 P CA 0.091 63.191 63.100 -0.000 0.000 0.768 1254 P CB 1.074 32.774 31.700 -0.000 0.000 0.848 1255 V N 0.000 119.914 119.914 -0.000 0.000 0.000 1255 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 1255 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 1255 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 1255 V HN 0.000 8.190 8.190 -0.000 0.000 0.000