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 2c9t_1_P DATA FIRST_RESID 1 DATA SEQUENCE GccSDPRcAW Rc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.890 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 c N 0.962 119.545 118.600 -0.028 0.000 2.393 2 c HA -0.070 4.499 4.570 -0.000 0.000 0.276 2 c C 2.919 176.986 174.090 -0.039 0.000 1.215 2 c CA 2.297 58.601 56.329 -0.041 0.000 1.743 2 c CB -1.381 41.086 42.510 -0.072 0.000 2.044 2 c HN 0.595 nan 8.230 nan 0.000 0.464 3 c N 1.318 119.894 118.600 -0.040 0.000 2.485 3 c HA 0.050 4.620 4.570 -0.000 0.000 0.283 3 c C 2.564 176.648 174.090 -0.010 0.000 1.478 3 c CA 1.214 57.525 56.329 -0.031 0.000 1.741 3 c CB -1.711 40.779 42.510 -0.033 0.000 1.675 3 c HN 0.785 nan 8.230 nan 0.000 0.573 4 S N -1.068 114.629 115.700 -0.005 0.000 2.512 4 S HA 0.030 4.500 4.470 -0.000 0.000 0.216 4 S C 0.227 174.835 174.600 0.013 0.000 1.006 4 S CA -0.001 58.202 58.200 0.004 0.000 0.915 4 S CB 0.010 63.211 63.200 0.002 0.000 0.824 4 S HN 0.623 nan 8.310 nan 0.000 0.497 5 D N 2.894 123.303 120.400 0.015 0.000 2.316 5 D HA 0.182 4.822 4.640 -0.000 0.000 0.245 5 D C -1.599 174.730 176.300 0.049 0.000 1.171 5 D CA -2.054 51.963 54.000 0.027 0.000 0.856 5 D CB 1.649 42.463 40.800 0.024 0.000 1.090 5 D HN 0.010 nan 8.370 nan 0.000 0.476 6 P HA -0.148 nan 4.420 nan 0.000 0.218 6 P C 0.902 178.271 177.300 0.115 0.000 1.148 6 P CA 0.934 64.077 63.100 0.072 0.000 0.822 6 P CB 0.370 32.100 31.700 0.050 0.000 0.784 7 R N -1.470 119.096 120.500 0.110 0.000 2.235 7 R HA 0.019 4.359 4.340 -0.000 0.000 0.213 7 R C 2.319 178.778 176.300 0.266 0.000 1.059 7 R CA 0.803 56.997 56.100 0.156 0.000 0.997 7 R CB -0.676 29.687 30.300 0.106 0.000 0.884 7 R HN 0.281 nan 8.270 nan 0.000 0.462 8 c N -1.078 117.628 118.600 0.177 0.000 3.123 8 c HA 0.387 4.957 4.570 -0.000 0.000 0.399 8 c C 2.599 176.639 174.090 -0.084 0.000 1.320 8 c CA 0.224 56.587 56.329 0.056 0.000 1.949 8 c CB -0.129 42.376 42.510 -0.009 0.000 2.692 8 c HN 0.518 nan 8.230 nan 0.000 0.623 9 A N 2.092 124.932 122.820 0.033 0.000 1.986 9 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 9 A C 2.061 179.640 177.584 -0.009 0.000 1.171 9 A CA 1.872 53.909 52.037 0.001 0.000 0.640 9 A CB -1.102 17.930 19.000 0.052 0.000 0.811 9 A HN 0.938 nan 8.150 nan 0.000 0.451 10 W N 0.344 121.644 121.300 -0.000 0.000 2.364 10 W HA -0.176 4.484 4.660 -0.000 0.000 0.281 10 W C 1.494 178.013 176.519 -0.000 0.000 1.219 10 W CA 1.018 58.363 57.345 -0.000 0.000 1.220 10 W CB -0.847 28.613 29.460 -0.000 0.000 1.127 10 W HN 0.310 nan 8.180 nan 0.000 0.556 11 R N 0.418 120.304 120.500 -1.023 0.000 2.193 11 R HA -0.045 4.294 4.340 -0.000 0.000 0.229 11 R C 1.301 177.379 176.300 -0.370 0.000 1.110 11 R CA 1.075 56.642 56.100 -0.888 0.000 0.988 11 R CB -0.448 29.327 30.300 -0.876 0.000 0.871 11 R HN 0.046 nan 8.270 nan 0.000 0.458 12 c N 0.000 118.462 118.600 -0.230 0.000 2.653 12 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 12 c CA 0.000 56.256 56.329 -0.122 0.000 1.963 12 c CB 0.000 42.459 42.510 -0.085 0.000 2.134 12 c HN 0.000 nan 8.230 nan 0.000 0.568