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 1b19_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 0.000 174.920 174.900 0.034 0.000 0.946 1 G CA 0.000 45.144 45.100 0.073 0.000 0.502 2 I N 0.232 120.733 120.570 -0.116 0.000 2.264 2 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 2 I C 2.432 178.468 176.117 -0.134 0.000 1.111 2 I CA 1.432 62.567 61.300 -0.275 0.000 1.382 2 I CB -0.032 37.491 38.000 -0.795 0.000 1.060 2 I HN 0.220 nan 8.210 nan 0.000 0.418 3 V N 0.843 120.696 119.914 -0.102 0.000 2.427 3 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 3 V C 2.286 178.364 176.094 -0.027 0.000 1.051 3 V CA 1.852 64.115 62.300 -0.060 0.000 1.048 3 V CB -0.678 31.116 31.823 -0.049 0.000 0.666 3 V HN 0.408 nan 8.190 nan 0.000 0.456 4 E N -0.191 120.002 120.200 -0.012 0.000 2.106 4 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 4 E C 2.321 178.930 176.600 0.016 0.000 0.984 4 E CA 0.877 57.280 56.400 0.006 0.000 0.806 4 E CB -0.217 29.492 29.700 0.016 0.000 0.750 4 E HN 0.502 nan 8.360 nan 0.000 0.458 5 Q N -1.197 118.620 119.800 0.028 0.000 2.269 5 Q HA 0.077 4.417 4.340 -0.000 0.000 0.201 5 Q C 1.651 177.673 176.000 0.037 0.000 0.946 5 Q CA 0.703 56.535 55.803 0.048 0.000 0.877 5 Q CB 0.180 28.978 28.738 0.100 0.000 0.963 5 Q HN 0.323 nan 8.270 nan 0.000 0.472 6 c N -1.622 116.986 118.600 0.014 0.000 3.123 6 c HA 0.204 4.774 4.570 -0.000 0.000 0.399 6 c C 2.530 176.617 174.090 -0.004 0.000 1.320 6 c CA -0.463 55.870 56.329 0.007 0.000 1.949 6 c CB -0.346 42.163 42.510 -0.003 0.000 2.692 6 c HN 0.635 nan 8.230 nan 0.000 0.623 7 C N 1.448 120.740 119.300 -0.013 0.000 2.587 7 C HA 0.021 4.481 4.460 -0.000 0.000 0.287 7 C C 3.060 178.046 174.990 -0.007 0.000 1.374 7 C CA 1.867 60.877 59.018 -0.013 0.000 1.770 7 C CB -1.097 26.629 27.740 -0.023 0.000 2.137 7 C HN 0.645 nan 8.230 nan 0.000 0.550 8 T N 0.190 114.740 114.554 -0.005 0.000 2.951 8 T HA 0.077 4.426 4.350 -0.000 0.000 0.268 8 T C 0.784 175.485 174.700 0.002 0.000 1.073 8 T CA 1.271 63.370 62.100 -0.002 0.000 1.134 8 T CB -0.512 68.356 68.868 -0.001 0.000 0.884 8 T HN 0.756 nan 8.240 nan 0.000 0.479 9 S N -0.004 115.699 115.700 0.005 0.000 2.715 9 S HA 0.680 5.150 4.470 -0.000 0.000 0.307 9 S C -0.406 174.201 174.600 0.010 0.000 1.119 9 S CA -1.258 56.947 58.200 0.008 0.000 0.937 9 S CB 1.004 64.211 63.200 0.011 0.000 1.150 9 S HN 0.304 nan 8.310 nan 0.000 0.521 10 I N 1.354 121.931 120.570 0.011 0.000 2.533 10 I HA 0.154 4.324 4.170 -0.000 0.000 0.284 10 I C 0.872 177.003 176.117 0.024 0.000 1.109 10 I CA -0.488 60.820 61.300 0.014 0.000 1.412 10 I CB 0.295 38.302 38.000 0.012 0.000 1.396 10 I HN 0.686 nan 8.210 nan 0.000 0.543 11 c N 5.606 124.222 118.600 0.027 0.000 2.563 11 c HA 0.588 5.157 4.570 -0.000 0.000 0.358 11 c C 0.659 174.779 174.090 0.051 0.000 1.336 11 c CA -0.051 56.304 56.329 0.042 0.000 2.454 11 c CB 0.318 42.849 42.510 0.035 0.000 2.448 11 c HN 0.949 nan 8.230 nan 0.000 0.670 12 S N 2.001 117.746 115.700 0.076 0.000 2.570 12 S HA 0.405 4.875 4.470 -0.000 0.000 0.270 12 S C -0.070 174.595 174.600 0.108 0.000 1.149 12 S CA -0.638 57.614 58.200 0.086 0.000 0.837 12 S CB 1.174 64.431 63.200 0.095 0.000 1.124 12 S HN 0.825 nan 8.310 nan 0.000 0.465 13 L N 1.163 122.446 121.223 0.100 0.000 2.083 13 L HA 0.082 4.422 4.340 -0.000 0.000 0.209 13 L C 2.029 178.959 176.870 0.100 0.000 1.083 13 L CA 1.875 56.765 54.840 0.084 0.000 0.752 13 L CB -1.217 40.879 42.059 0.062 0.000 0.899 13 L HN 0.903 nan 8.230 nan 0.000 0.433 14 Y N -0.101 120.212 120.300 0.022 0.000 2.128 14 Y HA -0.300 4.251 4.550 0.000 0.000 0.284 14 Y C 2.560 178.472 175.900 0.020 0.000 1.154 14 Y CA 2.188 60.297 58.100 0.014 0.000 1.149 14 Y CB -0.160 38.305 38.460 0.010 0.000 0.976 14 Y HN 0.300 nan 8.280 nan 0.000 0.505 15 Q N 0.038 120.025 119.800 0.312 0.000 2.083 15 Q HA -0.127 4.212 4.340 -0.000 0.000 0.198 15 Q C 2.530 178.655 176.000 0.209 0.000 0.969 15 Q CA 1.474 57.427 55.803 0.251 0.000 0.838 15 Q CB -0.532 28.356 28.738 0.250 0.000 0.900 15 Q HN 0.558 nan 8.270 nan 0.000 0.436 16 L N 0.795 122.123 121.223 0.174 0.000 2.042 16 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 16 L C 2.170 179.121 176.870 0.136 0.000 1.076 16 L CA 1.255 56.205 54.840 0.184 0.000 0.749 16 L CB -0.337 41.782 42.059 0.101 0.000 0.893 16 L HN 0.265 nan 8.230 nan 0.000 0.432 17 E N -0.223 119.987 120.200 0.016 0.000 2.333 17 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 17 E C 1.545 178.069 176.600 -0.126 0.000 1.007 17 E CA 0.422 56.787 56.400 -0.058 0.000 0.845 17 E CB -0.100 29.532 29.700 -0.114 0.000 0.766 17 E HN 0.468 nan 8.360 nan 0.000 0.507 18 N N -0.052 118.532 118.700 -0.195 0.000 2.453 18 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 18 N C 0.607 175.796 175.510 -0.535 0.000 1.041 18 N CA 0.919 53.736 53.050 -0.388 0.000 0.900 18 N CB 0.035 38.223 38.487 -0.498 0.000 0.961 18 N HN 0.319 nan 8.380 nan 0.000 0.443 19 Y N -0.692 119.592 120.300 -0.026 0.000 2.458 19 Y HA 0.271 4.820 4.550 -0.000 0.000 0.256 19 Y C 0.862 176.751 175.900 -0.018 0.000 1.159 19 Y CA -0.787 57.304 58.100 -0.016 0.000 1.261 19 Y CB -0.031 38.425 38.460 -0.006 0.000 1.119 19 Y HN -0.116 nan 8.280 nan 0.000 0.524 20 C N 1.085 120.414 119.300 0.048 0.000 2.520 20 C HA 0.181 4.641 4.460 -0.000 0.000 0.376 20 C C 0.908 175.901 174.990 0.004 0.000 1.268 20 C CA -0.810 58.224 59.018 0.027 0.000 2.414 20 C CB -0.145 27.595 27.740 -0.000 0.000 2.521 20 C HN 0.480 nan 8.230 nan 0.000 0.618 21 N N 0.000 118.704 118.700 0.007 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 21 N CB 0.000 38.490 38.487 0.005 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667