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 1t5w_1_C DATA FIRST_RESID 0 DATA SEQUENCE AAYSDQATPL LLS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.502 177.584 -0.137 0.000 1.274 0 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 0 A CB 0.000 18.914 19.000 -0.143 0.000 0.831 1 A N 0.507 123.254 122.820 -0.122 0.000 2.337 1 A HA 0.767 5.087 4.320 -0.000 0.000 0.329 1 A C -1.005 176.511 177.584 -0.113 0.000 1.146 1 A CA -0.413 51.572 52.037 -0.086 0.000 0.800 1 A CB 0.517 19.508 19.000 -0.015 0.000 1.220 1 A HN 0.972 nan 8.150 nan 0.000 0.472 2 Y N 1.332 121.632 120.300 -0.000 0.000 2.319 2 Y HA 0.317 4.867 4.550 -0.000 0.000 0.328 2 Y C 0.965 176.865 175.900 -0.000 0.000 1.133 2 Y CA 0.754 58.854 58.100 -0.000 0.000 1.265 2 Y CB 1.303 39.763 38.460 -0.000 0.000 1.218 2 Y HN 0.629 nan 8.280 nan 0.000 0.508 3 S N 3.442 119.252 115.700 0.182 0.000 2.578 3 S HA 0.250 4.720 4.470 -0.000 0.000 0.283 3 S C -0.890 173.766 174.600 0.094 0.000 1.195 3 S CA -1.073 57.188 58.200 0.101 0.000 1.050 3 S CB 0.713 63.950 63.200 0.063 0.000 1.012 3 S HN 0.615 nan 8.310 nan 0.000 0.511 4 D N 1.417 121.851 120.400 0.057 0.000 2.342 4 D HA 0.223 4.863 4.640 -0.000 0.000 0.243 4 D C -0.828 175.486 176.300 0.024 0.000 1.019 4 D CA -0.772 53.248 54.000 0.033 0.000 0.864 4 D CB 0.854 41.665 40.800 0.019 0.000 1.315 4 D HN 0.161 nan 8.370 nan 0.000 0.468 5 Q N 0.158 119.967 119.800 0.016 0.000 2.261 5 Q HA 0.518 4.858 4.340 -0.000 0.000 0.252 5 Q C -0.422 175.583 176.000 0.008 0.000 0.915 5 Q CA -0.514 55.297 55.803 0.012 0.000 0.915 5 Q CB 1.749 30.493 28.738 0.010 0.000 1.204 5 Q HN 0.636 nan 8.270 nan 0.000 0.421 6 A N 2.132 124.956 122.820 0.007 0.000 2.327 6 A HA 0.467 4.787 4.320 -0.000 0.000 0.283 6 A C 0.283 177.869 177.584 0.003 0.000 1.127 6 A CA -0.396 51.645 52.037 0.005 0.000 0.810 6 A CB 0.333 19.337 19.000 0.006 0.000 1.066 6 A HN 0.721 nan 8.150 nan 0.000 0.492 7 T N 1.312 115.867 114.554 0.002 0.000 2.897 7 T HA 0.623 4.972 4.350 -0.000 0.000 0.294 7 T C -2.029 172.672 174.700 0.001 0.000 1.004 7 T CA -1.049 61.051 62.100 0.001 0.000 1.106 7 T CB 0.652 69.519 68.868 -0.001 0.000 0.949 7 T HN 0.561 nan 8.240 nan 0.000 0.520 8 P HA 0.476 nan 4.420 nan 0.000 0.299 8 P C -0.784 176.516 177.300 0.001 0.000 1.323 8 P CA -0.903 62.198 63.100 0.001 0.000 0.896 8 P CB 1.337 33.037 31.700 0.001 0.000 1.081 9 L N 2.488 123.712 121.223 0.001 0.000 2.453 9 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 9 L C 0.817 177.687 176.870 0.000 0.000 1.182 9 L CA -0.327 54.513 54.840 0.000 0.000 0.858 9 L CB 0.096 42.156 42.059 0.000 0.000 1.120 9 L HN 0.279 nan 8.230 nan 0.000 0.474 10 L N 3.592 124.815 121.223 -0.000 0.000 2.468 10 L HA 0.104 4.444 4.340 -0.000 0.000 0.253 10 L C 0.318 177.188 176.870 -0.000 0.000 1.237 10 L CA 0.305 55.145 54.840 -0.000 0.000 0.823 10 L CB -0.018 42.041 42.059 -0.000 0.000 1.124 10 L HN 0.407 nan 8.230 nan 0.000 0.504 11 L N 0.379 121.602 121.223 -0.000 0.000 2.461 11 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 11 L C 0.668 177.538 176.870 -0.000 0.000 1.197 11 L CA 0.028 54.868 54.840 0.000 0.000 0.836 11 L CB 0.968 43.027 42.059 0.000 0.000 1.105 11 L HN 0.752 nan 8.230 nan 0.000 0.477 12 S N 0.000 115.700 115.700 0.000 0.000 0.000 12 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 12 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 12 S CB 0.000 63.200 63.200 0.000 0.000 0.000 12 S HN 0.000 nan 8.310 nan 0.000 0.000