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 1ffn_1_C DATA FIRST_RESID 1 DATA SEQUENCE KAVYNFATM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.586 176.600 -0.024 0.000 0.988 1 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 1 K CB 0.000 32.489 32.500 -0.017 0.000 1.064 2 A N 2.316 125.108 122.820 -0.046 0.000 2.340 2 A HA 0.547 4.882 4.320 0.025 0.000 0.268 2 A C -0.156 177.406 177.584 -0.035 0.000 1.100 2 A CA -0.481 51.529 52.037 -0.045 0.000 0.803 2 A CB 0.514 19.471 19.000 -0.072 0.000 1.043 2 A HN 0.428 nan 8.150 nan 0.000 0.488 3 V N 1.240 121.157 119.914 0.006 0.000 3.287 3 V HA 0.005 4.140 4.120 0.025 0.000 0.306 3 V C -0.237 175.892 176.094 0.058 0.000 1.103 3 V CA 0.475 62.809 62.300 0.055 0.000 1.159 3 V CB 0.356 32.227 31.823 0.080 0.000 1.036 3 V HN 0.711 nan 8.190 nan 0.000 0.487 4 Y N 3.180 123.405 120.300 -0.124 0.000 2.488 4 Y HA 0.434 4.987 4.550 0.006 0.000 0.330 4 Y C 0.229 175.843 175.900 -0.476 0.000 1.013 4 Y CA -1.975 55.966 58.100 -0.264 0.000 1.304 4 Y CB 0.482 38.756 38.460 -0.309 0.000 1.098 4 Y HN 0.713 nan 8.280 nan 0.000 0.498 5 N N 3.558 122.225 118.700 -0.056 0.000 2.329 5 N HA 0.001 4.755 4.740 0.025 0.000 0.237 5 N C 0.214 175.491 175.510 -0.388 0.000 1.258 5 N CA 0.809 53.804 53.050 -0.091 0.000 0.866 5 N CB 0.614 39.114 38.487 0.023 0.000 1.102 5 N HN 0.459 nan 8.380 nan 0.000 0.440 6 F N 0.163 120.084 119.950 -0.049 0.000 2.393 6 F HA 0.476 5.014 4.527 0.019 0.000 0.205 6 F C 1.280 177.041 175.800 -0.066 0.000 1.104 6 F CA -0.564 57.385 58.000 -0.085 0.000 1.070 6 F CB -0.784 38.181 39.000 -0.059 0.000 1.368 6 F HN 0.358 nan 8.300 nan 0.000 0.607 7 A N 1.047 123.978 122.820 0.185 0.000 2.488 7 A HA 0.375 4.710 4.320 0.025 0.000 0.249 7 A C 0.388 178.005 177.584 0.055 0.000 1.083 7 A CA 0.003 52.087 52.037 0.079 0.000 0.768 7 A CB -0.639 18.397 19.000 0.060 0.000 1.017 7 A HN 0.517 nan 8.150 nan 0.000 0.496 8 T N 1.592 116.162 114.554 0.027 0.000 2.680 8 T HA 0.377 4.742 4.350 0.025 0.000 0.314 8 T C 0.757 175.472 174.700 0.025 0.000 1.045 8 T CA -0.145 61.967 62.100 0.021 0.000 1.025 8 T CB 0.096 68.970 68.868 0.010 0.000 1.000 8 T HN 0.570 nan 8.240 nan 0.000 0.535 9 M N 0.000 119.613 119.600 0.022 0.000 2.572 9 M HA 0.000 4.495 4.480 0.025 0.000 0.227 9 M CA 0.000 55.312 55.300 0.020 0.000 0.988 9 M CB 0.000 32.611 32.600 0.018 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411