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 1sm3_1_P DATA FIRST_RESID 2 DATA SEQUENCE SAPDTRPAP 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 A N 2.739 125.559 122.820 -0.000 0.000 2.264 3 A HA 0.976 5.296 4.320 -0.000 0.000 0.304 3 A C -1.270 176.314 177.584 -0.000 0.000 1.100 3 A CA -1.007 51.030 52.037 -0.000 0.000 0.839 3 A CB -0.524 18.476 19.000 -0.000 0.000 1.121 3 A HN 0.811 8.961 8.150 -0.000 0.000 0.496 4 P HA 0.257 4.677 4.420 -0.000 0.000 0.323 4 P C -1.052 176.248 177.300 -0.000 0.000 1.309 4 P CA -0.355 62.745 63.100 -0.000 0.000 0.739 4 P CB 0.299 31.998 31.700 -0.000 0.000 1.454 5 D N 0.203 120.603 120.400 -0.000 0.000 2.359 5 D HA 0.083 4.723 4.640 -0.000 0.000 0.250 5 D C 0.736 177.036 176.300 -0.000 0.000 1.264 5 D CA -0.015 53.985 54.000 -0.000 0.000 0.911 5 D CB -0.210 40.590 40.800 -0.000 0.000 1.056 5 D HN 0.286 8.656 8.370 -0.000 0.000 0.499 6 T N 1.009 115.563 114.554 -0.000 0.000 3.206 6 T HA 0.091 4.441 4.350 -0.000 0.000 0.253 6 T C 0.962 175.662 174.700 -0.000 0.000 1.042 6 T CA -0.661 61.440 62.100 -0.000 0.000 0.931 6 T CB -0.094 68.774 68.868 -0.000 0.000 1.029 6 T HN 0.289 8.529 8.240 -0.000 0.000 0.564 7 R N 2.057 122.557 120.500 -0.000 0.000 2.543 7 R HA 0.314 4.654 4.340 -0.000 0.000 0.277 7 R C -2.508 173.792 176.300 -0.000 0.000 1.074 7 R CA -1.263 54.837 56.100 -0.000 0.000 1.076 7 R CB -0.152 30.148 30.300 -0.000 0.000 0.993 7 R HN 0.104 8.374 8.270 -0.000 0.000 0.459 8 P HA 0.075 4.495 4.420 -0.000 0.000 0.271 8 P C -1.087 176.213 177.300 -0.000 0.000 1.220 8 P CA -0.072 63.028 63.100 -0.000 0.000 0.768 8 P CB 1.134 32.834 31.700 -0.000 0.000 0.848 9 A N 5.058 127.878 122.820 -0.000 0.000 2.425 9 A HA 0.391 4.711 4.320 -0.000 0.000 0.242 9 A C -1.120 176.464 177.584 -0.000 0.000 1.077 9 A CA -0.734 51.303 52.037 -0.000 0.000 0.781 9 A CB -1.305 17.695 19.000 -0.000 0.000 1.020 9 A HN 0.526 8.676 8.150 -0.000 0.000 0.494 10 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 10 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 10 P CB 0.000 31.700 31.700 -0.000 0.000 0.726