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 1mt8_1_P DATA FIRST_RESID 2 DATA SEQUENCE ARVLAEAM 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 4.320 4.320 -0.000 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 R N 0.311 120.811 120.500 -0.000 0.000 2.534 3 R HA 0.625 4.965 4.340 -0.000 0.000 0.301 3 R C -1.492 174.808 176.300 -0.000 0.000 0.961 3 R CA -0.618 55.482 56.100 -0.000 0.000 0.871 3 R CB 1.784 32.084 30.300 -0.000 0.000 1.170 3 R HN 0.584 8.854 8.270 -0.000 0.000 0.446 4 V N 5.325 125.239 119.914 -0.000 0.000 2.289 4 V HA 0.263 4.383 4.120 -0.000 0.000 0.272 4 V C 0.552 176.646 176.094 -0.000 0.000 1.026 4 V CA -0.434 61.866 62.300 -0.000 0.000 0.807 4 V CB 1.143 32.966 31.823 -0.000 0.000 1.044 4 V HN 0.572 8.762 8.190 -0.000 0.000 0.443 5 L N 4.102 125.325 121.223 -0.000 0.000 2.873 5 L HA 0.457 4.797 4.340 -0.000 0.000 0.236 5 L C 1.236 178.106 176.870 -0.000 0.000 1.375 5 L CA -0.037 54.803 54.840 -0.000 0.000 1.239 5 L CB -0.039 42.020 42.059 -0.000 0.000 1.603 5 L HN 0.662 8.892 8.230 -0.000 0.000 0.430 6 A N 1.079 123.899 122.820 -0.000 0.000 2.445 6 A HA 0.412 4.732 4.320 -0.000 0.000 0.242 6 A C 0.249 177.833 177.584 -0.000 0.000 1.075 6 A CA 0.146 52.183 52.037 -0.000 0.000 0.777 6 A CB 0.638 19.638 19.000 -0.000 0.000 1.013 6 A HN 0.430 8.580 8.150 -0.000 0.000 0.493 7 E N 0.056 120.256 120.200 -0.000 0.000 2.363 7 E HA 0.617 4.967 4.350 -0.000 0.000 0.281 7 E C -1.583 175.017 176.600 -0.000 0.000 0.953 7 E CA -0.167 56.233 56.400 -0.000 0.000 0.778 7 E CB 2.062 31.762 29.700 -0.000 0.000 1.220 7 E HN 1.223 9.583 8.360 -0.000 0.000 0.431 8 A N 3.745 126.565 122.820 -0.000 0.000 2.594 8 A HA 0.653 4.973 4.320 -0.000 0.000 0.295 8 A C -0.969 176.615 177.584 -0.000 0.000 1.071 8 A CA -0.664 51.373 52.037 -0.000 0.000 0.685 8 A CB 1.525 20.525 19.000 -0.000 0.000 1.285 8 A HN 0.672 8.822 8.150 -0.000 0.000 0.405 9 M N 0.000 119.600 119.600 -0.000 0.000 2.572 9 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 9 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 9 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 9 M HN 0.000 8.290 8.290 -0.000 0.000 0.411