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 2tci_1_C 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.903 174.900 0.004 0.000 0.946 1 G CA 0.000 45.141 45.100 0.069 0.000 0.502 2 I N 1.114 121.544 120.570 -0.233 0.000 2.361 2 I HA -0.144 4.025 4.170 -0.001 0.000 0.251 2 I C 2.343 178.320 176.117 -0.234 0.000 1.133 2 I CA 1.313 62.291 61.300 -0.536 0.000 1.413 2 I CB 0.089 37.443 38.000 -1.077 0.000 1.073 2 I HN 0.327 nan 8.210 nan 0.000 0.424 3 V N 1.084 120.907 119.914 -0.152 0.000 2.307 3 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 3 V C 2.379 178.442 176.094 -0.053 0.000 1.045 3 V CA 1.972 64.218 62.300 -0.090 0.000 1.024 3 V CB -0.746 31.037 31.823 -0.067 0.000 0.651 3 V HN 0.422 nan 8.190 nan 0.000 0.449 4 E N 0.071 120.250 120.200 -0.034 0.000 2.077 4 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 4 E C 2.220 178.817 176.600 -0.005 0.000 0.989 4 E CA 1.263 57.655 56.400 -0.013 0.000 0.800 4 E CB -0.392 29.308 29.700 -0.001 0.000 0.746 4 E HN 0.630 nan 8.360 nan 0.000 0.452 5 Q N -0.794 119.009 119.800 0.005 0.000 2.049 5 Q HA -0.047 4.292 4.340 -0.001 0.000 0.198 5 Q C 1.867 177.874 176.000 0.012 0.000 0.971 5 Q CA 1.596 57.414 55.803 0.025 0.000 0.833 5 Q CB 0.021 28.811 28.738 0.086 0.000 0.896 5 Q HN 0.352 nan 8.270 nan 0.000 0.434 6 c N -1.720 116.872 118.600 -0.012 0.000 3.019 6 c HA 0.163 4.733 4.570 -0.001 0.000 0.295 6 c C 2.487 176.563 174.090 -0.024 0.000 1.256 6 c CA -0.750 55.570 56.329 -0.015 0.000 1.706 6 c CB -0.510 41.982 42.510 -0.030 0.000 2.153 6 c HN 0.670 nan 8.230 nan 0.000 0.618 7 C N 0.611 119.890 119.300 -0.035 0.000 2.480 7 C HA 0.053 4.512 4.460 -0.001 0.000 0.304 7 C C 2.824 177.802 174.990 -0.020 0.000 1.399 7 C CA 1.361 60.361 59.018 -0.029 0.000 1.900 7 C CB -0.998 26.719 27.740 -0.039 0.000 2.194 7 C HN 0.532 nan 8.230 nan 0.000 0.550 8 T N 0.636 115.179 114.554 -0.019 0.000 2.821 8 T HA 0.043 4.393 4.350 -0.001 0.000 0.267 8 T C 1.135 175.830 174.700 -0.008 0.000 1.046 8 T CA 1.424 63.516 62.100 -0.013 0.000 1.139 8 T CB -0.115 68.746 68.868 -0.012 0.000 0.871 8 T HN 0.516 nan 8.240 nan 0.000 0.454 9 S N -0.785 114.911 115.700 -0.007 0.000 2.753 9 S HA 0.699 5.168 4.470 -0.001 0.000 0.302 9 S C -0.517 174.082 174.600 -0.001 0.000 1.104 9 S CA -0.760 57.438 58.200 -0.003 0.000 0.968 9 S CB 0.845 64.045 63.200 -0.000 0.000 1.278 9 S HN 0.171 nan 8.310 nan 0.000 0.549 10 I N 1.260 121.832 120.570 0.002 0.000 2.465 10 I HA 0.443 4.612 4.170 -0.001 0.000 0.291 10 I C -0.449 175.675 176.117 0.012 0.000 1.014 10 I CA -0.562 60.742 61.300 0.006 0.000 1.093 10 I CB 1.474 39.478 38.000 0.006 0.000 1.267 10 I HN 0.668 nan 8.210 nan 0.000 0.431 11 c N 3.663 122.275 118.600 0.020 0.000 2.561 11 c HA 0.832 5.401 4.570 -0.001 0.000 0.319 11 c C 0.615 174.730 174.090 0.041 0.000 1.198 11 c CA -0.585 55.762 56.329 0.031 0.000 1.665 11 c CB 1.160 43.699 42.510 0.049 0.000 2.258 11 c HN 0.878 nan 8.230 nan 0.000 0.493 12 S N 2.564 118.291 115.700 0.045 0.000 2.634 12 S HA 0.268 4.738 4.470 -0.001 0.000 0.261 12 S C 0.869 175.526 174.600 0.095 0.000 1.271 12 S CA -0.093 58.148 58.200 0.068 0.000 0.985 12 S CB 0.516 63.766 63.200 0.083 0.000 0.968 12 S HN 1.407 nan 8.310 nan 0.000 0.568 13 L N 0.598 121.882 121.223 0.103 0.000 2.042 13 L HA -0.037 4.302 4.340 -0.001 0.000 0.210 13 L C 2.206 179.162 176.870 0.144 0.000 1.076 13 L CA 1.929 56.829 54.840 0.101 0.000 0.749 13 L CB -1.442 40.661 42.059 0.074 0.000 0.893 13 L HN 0.870 nan 8.230 nan 0.000 0.432 14 Y N 0.389 120.700 120.300 0.019 0.000 2.224 14 Y HA -0.227 4.322 4.550 -0.003 0.000 0.289 14 Y C 2.537 178.443 175.900 0.010 0.000 1.146 14 Y CA 1.919 60.024 58.100 0.009 0.000 1.182 14 Y CB -0.512 37.950 38.460 0.003 0.000 0.983 14 Y HN 0.437 nan 8.280 nan 0.000 0.524 15 Q N -0.450 119.440 119.800 0.150 0.000 2.079 15 Q HA -0.149 4.191 4.340 -0.001 0.000 0.200 15 Q C 2.390 178.482 176.000 0.152 0.000 0.974 15 Q CA 1.559 57.406 55.803 0.073 0.000 0.840 15 Q CB -0.191 28.577 28.738 0.050 0.000 0.898 15 Q HN 0.444 nan 8.270 nan 0.000 0.430 16 L N 0.653 121.983 121.223 0.179 0.000 2.131 16 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 16 L C 1.871 178.865 176.870 0.207 0.000 1.092 16 L CA 1.054 56.036 54.840 0.235 0.000 0.759 16 L CB -0.156 41.989 42.059 0.143 0.000 0.903 16 L HN 0.241 nan 8.230 nan 0.000 0.435 17 E N -0.288 119.985 120.200 0.121 0.000 2.478 17 E HA -0.145 4.204 4.350 -0.001 0.000 0.198 17 E C 1.440 178.046 176.600 0.009 0.000 1.046 17 E CA 0.356 56.800 56.400 0.073 0.000 0.870 17 E CB -0.176 29.560 29.700 0.061 0.000 0.818 17 E HN 0.605 nan 8.360 nan 0.000 0.527 18 N N -0.184 118.465 118.700 -0.085 0.000 2.453 18 N HA -0.127 4.613 4.740 -0.001 0.000 0.183 18 N C 0.546 175.780 175.510 -0.459 0.000 1.041 18 N CA 0.594 53.464 53.050 -0.299 0.000 0.900 18 N CB 0.113 38.298 38.487 -0.502 0.000 0.961 18 N HN 0.194 nan 8.380 nan 0.000 0.443 19 Y N -0.159 120.154 120.300 0.023 0.000 2.485 19 Y HA 0.252 4.803 4.550 0.002 0.000 0.260 19 Y C 0.697 176.606 175.900 0.015 0.000 1.173 19 Y CA -0.820 57.289 58.100 0.016 0.000 1.252 19 Y CB -0.165 38.302 38.460 0.013 0.000 1.123 19 Y HN 0.019 nan 8.280 nan 0.000 0.524 20 C N 1.080 120.431 119.300 0.084 0.000 2.480 20 C HA 0.265 4.724 4.460 -0.001 0.000 0.358 20 C C 0.803 175.815 174.990 0.037 0.000 1.309 20 C CA -1.010 58.046 59.018 0.062 0.000 2.465 20 C CB 0.228 27.994 27.740 0.042 0.000 2.379 20 C HN 0.359 nan 8.230 nan 0.000 0.642 21 N N 0.000 118.719 118.700 0.032 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.063 53.050 0.022 0.000 0.885 21 N CB 0.000 38.500 38.487 0.021 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667