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_F 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 0.000 177.501 177.584 -0.138 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 0.503 123.250 122.820 -0.122 0.000 2.350 1 A HA 0.761 5.081 4.320 0.000 0.000 0.324 1 A C -1.020 176.500 177.584 -0.105 0.000 1.118 1 A CA -0.419 51.566 52.037 -0.087 0.000 0.783 1 A CB 0.531 19.521 19.000 -0.016 0.000 1.236 1 A HN 0.978 nan 8.150 nan 0.000 0.457 2 Y N 1.410 121.710 120.300 -0.000 0.000 2.359 2 Y HA 0.296 4.846 4.550 -0.000 0.000 0.330 2 Y C 0.973 176.873 175.900 -0.000 0.000 1.143 2 Y CA 0.806 58.906 58.100 -0.000 0.000 1.318 2 Y CB 1.225 39.685 38.460 -0.000 0.000 1.234 2 Y HN 0.625 nan 8.280 nan 0.000 0.522 3 S N 3.602 119.410 115.700 0.180 0.000 2.541 3 S HA 0.230 4.700 4.470 0.000 0.000 0.283 3 S C -0.865 173.791 174.600 0.093 0.000 1.196 3 S CA -1.072 57.188 58.200 0.100 0.000 1.062 3 S CB 0.647 63.885 63.200 0.063 0.000 1.009 3 S HN 0.608 nan 8.310 nan 0.000 0.502 4 D N 1.645 122.079 120.400 0.057 0.000 2.342 4 D HA 0.208 4.848 4.640 0.000 0.000 0.243 4 D C -0.791 175.523 176.300 0.023 0.000 1.019 4 D CA -0.772 53.248 54.000 0.033 0.000 0.864 4 D CB 0.854 41.666 40.800 0.019 0.000 1.315 4 D HN 0.163 nan 8.370 nan 0.000 0.468 5 Q N 0.251 120.061 119.800 0.015 0.000 2.288 5 Q HA 0.496 4.836 4.340 0.000 0.000 0.254 5 Q C -0.386 175.619 176.000 0.007 0.000 0.932 5 Q CA -0.467 55.343 55.803 0.012 0.000 0.902 5 Q CB 1.703 30.447 28.738 0.009 0.000 1.203 5 Q HN 0.634 nan 8.270 nan 0.000 0.415 6 A N 2.231 125.055 122.820 0.007 0.000 2.327 6 A HA 0.445 4.765 4.320 0.000 0.000 0.283 6 A C 0.286 177.872 177.584 0.003 0.000 1.127 6 A CA -0.392 51.648 52.037 0.005 0.000 0.810 6 A CB 0.312 19.315 19.000 0.006 0.000 1.066 6 A HN 0.717 nan 8.150 nan 0.000 0.492 7 T N 1.474 116.029 114.554 0.001 0.000 2.869 7 T HA 0.610 4.960 4.350 0.000 0.000 0.295 7 T C -1.951 172.750 174.700 0.001 0.000 0.987 7 T CA -1.067 61.033 62.100 0.000 0.000 1.109 7 T CB 0.604 69.471 68.868 -0.001 0.000 0.932 7 T HN 0.565 nan 8.240 nan 0.000 0.518 8 P HA 0.465 nan 4.420 nan 0.000 0.296 8 P C -0.728 176.573 177.300 0.000 0.000 1.301 8 P CA -0.897 62.203 63.100 0.001 0.000 0.862 8 P CB 1.254 32.954 31.700 0.001 0.000 1.046 9 L N 2.468 123.691 121.223 0.001 0.000 2.453 9 L HA 0.034 4.374 4.340 0.000 0.000 0.272 9 L C 0.908 177.778 176.870 0.000 0.000 1.182 9 L CA -0.316 54.524 54.840 0.000 0.000 0.858 9 L CB 0.077 42.136 42.059 0.000 0.000 1.120 9 L HN 0.286 nan 8.230 nan 0.000 0.474 10 L N 3.503 124.726 121.223 -0.000 0.000 2.456 10 L HA 0.098 4.438 4.340 0.000 0.000 0.246 10 L C 0.320 177.190 176.870 -0.000 0.000 1.238 10 L CA 0.298 55.138 54.840 -0.000 0.000 0.826 10 L CB -0.049 42.010 42.059 -0.001 0.000 1.150 10 L HN 0.397 nan 8.230 nan 0.000 0.514 11 L N 0.220 121.443 121.223 -0.000 0.000 2.439 11 L HA 0.120 4.460 4.340 0.000 0.000 0.269 11 L C 0.627 177.497 176.870 -0.000 0.000 1.179 11 L CA -0.018 54.822 54.840 -0.000 0.000 0.828 11 L CB 1.075 43.134 42.059 -0.000 0.000 1.106 11 L HN 0.738 nan 8.230 nan 0.000 0.467 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