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 3fol_1_P DATA FIRST_RESID 1 DATA SEQUENCE VNDIFERI 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.070 176.094 -0.040 0.000 1.182 1 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 1 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 2 N N 1.458 120.124 118.700 -0.057 0.000 2.489 2 N HA 0.627 5.353 4.740 -0.023 0.000 0.284 2 N C -0.951 174.456 175.510 -0.171 0.000 1.158 2 N CA -0.102 52.884 53.050 -0.107 0.000 0.965 2 N CB 1.981 40.414 38.487 -0.089 0.000 1.195 2 N HN 0.935 nan 8.380 nan 0.000 0.506 3 D N -0.144 120.076 120.400 -0.300 0.000 2.654 3 D HA 0.439 5.065 4.640 -0.023 0.000 0.255 3 D C -0.167 175.857 176.300 -0.460 0.000 1.101 3 D CA -0.517 53.304 54.000 -0.298 0.000 1.116 3 D CB 1.050 41.718 40.800 -0.220 0.000 1.348 3 D HN 0.297 nan 8.370 nan 0.000 0.609 4 I N 1.207 121.595 120.570 -0.305 0.000 2.696 4 I HA 0.135 4.291 4.170 -0.023 0.000 0.284 4 I C 0.087 176.022 176.117 -0.303 0.000 1.129 4 I CA 0.164 61.318 61.300 -0.244 0.000 1.410 4 I CB -0.132 37.809 38.000 -0.099 0.000 1.399 4 I HN 0.280 nan 8.210 nan 0.000 0.579 5 F N 3.227 123.177 119.950 -0.000 0.000 2.443 5 F HA 0.272 4.799 4.527 -0.000 0.000 0.335 5 F C 1.024 176.824 175.800 -0.000 0.000 1.104 5 F CA -0.906 57.094 58.000 -0.000 0.000 1.013 5 F CB 1.138 40.138 39.000 -0.000 0.000 1.136 5 F HN 0.375 nan 8.300 nan 0.000 0.470 6 E N 2.545 122.868 120.200 0.205 0.000 2.415 6 E HA 0.084 4.420 4.350 -0.023 0.000 0.262 6 E C -0.042 176.616 176.600 0.096 0.000 1.038 6 E CA -0.021 56.446 56.400 0.111 0.000 0.921 6 E CB 0.626 30.374 29.700 0.079 0.000 0.950 6 E HN 0.521 nan 8.360 nan 0.000 0.438 7 R N 1.705 122.243 120.500 0.062 0.000 2.539 7 R HA 0.212 4.538 4.340 -0.023 0.000 0.275 7 R C 0.810 177.126 176.300 0.026 0.000 1.077 7 R CA -0.266 55.859 56.100 0.042 0.000 1.097 7 R CB 0.297 30.616 30.300 0.032 0.000 1.018 7 R HN 0.472 nan 8.270 nan 0.000 0.483 8 I N 0.000 120.578 120.570 0.013 0.000 2.984 8 I HA 0.000 4.156 4.170 -0.023 0.000 0.288 8 I CA 0.000 61.302 61.300 0.003 0.000 1.566 8 I CB 0.000 37.994 38.000 -0.011 0.000 1.214 8 I HN 0.000 nan 8.210 nan 0.000 0.494