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 1s7t_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVFNFATM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.599 177.584 0.026 0.000 1.274 2 A CA 0.000 52.048 52.037 0.018 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 V N 1.188 121.119 119.914 0.028 0.000 2.953 3 V HA 0.597 4.718 4.120 0.001 0.000 0.304 3 V C 0.092 176.186 176.094 0.000 0.000 1.073 3 V CA -0.415 61.906 62.300 0.034 0.000 1.064 3 V CB 1.140 33.005 31.823 0.070 0.000 1.047 3 V HN 0.472 nan 8.190 nan 0.000 0.478 4 F N 4.675 124.437 119.950 -0.314 0.000 2.382 4 F HA 0.386 4.913 4.527 0.000 0.000 0.331 4 F C 0.735 176.187 175.800 -0.581 0.000 1.121 4 F CA -0.741 56.972 58.000 -0.478 0.000 1.183 4 F CB 0.551 39.146 39.000 -0.676 0.000 1.207 4 F HN 0.524 nan 8.300 nan 0.000 0.555 5 N N 5.659 123.745 118.700 -1.023 0.000 2.406 5 N HA 0.101 4.841 4.740 0.001 0.000 0.251 5 N C -0.999 173.840 175.510 -1.118 0.000 1.069 5 N CA 0.043 52.599 53.050 -0.824 0.000 0.947 5 N CB 0.299 38.458 38.487 -0.546 0.000 1.111 5 N HN 0.339 nan 8.380 nan 0.000 0.497 6 F N 1.113 120.831 119.950 -0.387 0.000 2.418 6 F HA 0.313 4.840 4.527 0.000 0.000 0.341 6 F C 1.310 177.025 175.800 -0.141 0.000 1.120 6 F CA -0.699 57.194 58.000 -0.180 0.000 1.232 6 F CB 0.619 39.627 39.000 0.013 0.000 1.175 6 F HN 0.326 nan 8.300 nan 0.000 0.569 7 A N 1.099 124.012 122.820 0.155 0.000 2.286 7 A HA 0.548 4.868 4.320 0.001 0.000 0.286 7 A C -0.003 177.640 177.584 0.100 0.000 1.097 7 A CA -0.535 51.556 52.037 0.091 0.000 0.821 7 A CB 0.058 19.124 19.000 0.110 0.000 1.076 7 A HN 0.771 nan 8.150 nan 0.000 0.490 8 T N 0.189 114.777 114.554 0.056 0.000 2.913 8 T HA 0.535 4.885 4.350 0.001 0.000 0.297 8 T C 0.377 175.103 174.700 0.044 0.000 1.029 8 T CA -0.262 61.864 62.100 0.043 0.000 1.104 8 T CB 0.235 69.118 68.868 0.024 0.000 0.964 8 T HN 0.499 nan 8.240 nan 0.000 0.532 9 M N 0.000 119.620 119.600 0.033 0.000 2.572 9 M HA 0.000 4.480 4.480 0.001 0.000 0.227 9 M CA 0.000 55.317 55.300 0.029 0.000 0.988 9 M CB 0.000 32.612 32.600 0.020 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411