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 1sza_1_Z DATA FIRST_RESID 1 DATA SEQUENCE PSYXPTSPS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.324 177.300 0.040 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.718 31.700 0.029 0.000 0.726 2 S N 0.154 115.880 115.700 0.043 0.000 2.542 2 S HA 0.655 5.125 4.470 0.000 0.000 0.293 2 S C -1.244 173.410 174.600 0.090 0.000 1.089 2 S CA -0.636 57.603 58.200 0.066 0.000 0.961 2 S CB 1.498 64.723 63.200 0.042 0.000 1.062 2 S HN 0.497 nan 8.310 nan 0.000 0.483 6 T N -0.618 113.841 114.554 -0.159 0.000 2.915 6 T HA 0.038 4.388 4.350 0.000 0.000 0.269 6 T C 0.767 175.399 174.700 -0.113 0.000 1.071 6 T CA 1.373 63.410 62.100 -0.106 0.000 1.132 6 T CB -0.154 68.664 68.868 -0.083 0.000 0.878 6 T HN 0.050 nan 8.240 nan 0.000 0.479 7 S N 1.540 117.131 115.700 -0.182 0.000 2.128 7 S HA 0.242 4.712 4.470 0.000 0.000 0.157 7 S C -1.469 173.030 174.600 -0.168 0.000 1.650 7 S CA -0.954 57.163 58.200 -0.138 0.000 1.269 7 S CB 1.245 64.376 63.200 -0.114 0.000 1.227 7 S HN 0.343 nan 8.310 nan 0.000 0.405 8 P HA -0.098 nan 4.420 nan 0.000 0.217 8 P C 0.661 178.058 177.300 0.161 0.000 1.148 8 P CA 0.951 64.117 63.100 0.110 0.000 0.828 8 P CB 0.034 31.825 31.700 0.151 0.000 0.783 9 S N 0.000 115.740 115.700 0.066 0.000 2.498 9 S HA 0.000 4.470 4.470 0.000 0.000 0.327 9 S CA 0.000 58.236 58.200 0.059 0.000 1.107 9 S CB 0.000 63.221 63.200 0.036 0.000 0.593 9 S HN 0.000 nan 8.310 nan 0.000 0.517