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 2l0i_1_B DATA FIRST_RESID 206 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 206 P HA 0.000 4.434 4.420 0.024 0.000 0.216 206 P C 0.000 177.325 177.300 0.042 0.000 1.155 206 P CA 0.000 63.120 63.100 0.034 0.000 0.800 206 P CB 0.000 31.723 31.700 0.038 0.000 0.726 207 S N 0.039 115.774 115.700 0.058 0.000 2.969 207 S HA -0.130 4.389 4.470 0.081 0.000 0.856 207 S C -1.360 173.303 174.600 0.106 0.000 0.942 207 S CA 0.193 58.436 58.200 0.071 0.000 1.387 207 S CB 0.386 63.607 63.200 0.036 0.000 0.992 207 S HN -0.026 8.319 8.310 0.058 0.000 0.268 211 T N 0.790 115.254 114.554 -0.150 0.000 3.055 211 T HA -0.025 4.278 4.350 -0.078 0.000 0.265 211 T C 0.008 174.626 174.700 -0.136 0.000 1.111 211 T CA 1.278 63.313 62.100 -0.110 0.000 1.118 211 T CB 0.215 69.036 68.868 -0.078 0.000 0.909 211 T HN -0.222 7.930 8.240 -0.147 0.000 0.501 212 S N 1.897 117.458 115.700 -0.231 0.000 2.130 212 S HA 0.371 4.760 4.470 -0.135 0.000 0.165 212 S C -1.933 172.460 174.600 -0.344 0.000 1.677 212 S CA -2.195 55.874 58.200 -0.218 0.000 1.227 212 S CB 0.688 63.782 63.200 -0.176 0.000 1.115 212 S HN -0.549 7.519 8.310 -0.320 0.050 0.452 213 P HA 0.122 4.481 4.420 -0.103 0.000 0.224 213 P C -0.824 176.548 177.300 0.119 0.000 1.159 213 P CA 0.552 63.639 63.100 -0.022 0.000 0.824 213 P CB 0.510 32.259 31.700 0.082 0.000 0.833 214 S N 0.000 115.724 115.700 0.041 0.000 2.498 214 S HA 0.000 4.517 4.470 0.078 0.000 0.327 214 S CA 0.000 58.229 58.200 0.048 0.000 1.107 214 S CB 0.000 63.222 63.200 0.037 0.000 0.593 214 S HN 0.000 8.309 8.310 -0.001 0.000 0.517