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 2ceu_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 3.971 3.960 0.018 0.000 0.244 1 G C 0.000 174.879 174.900 -0.035 0.000 0.946 1 G CA 0.000 45.131 45.100 0.051 0.000 0.502 2 I N 0.370 120.806 120.570 -0.223 0.000 2.394 2 I HA -0.075 4.106 4.170 0.018 0.000 0.251 2 I C 2.426 178.420 176.117 -0.205 0.000 1.136 2 I CA 1.279 62.327 61.300 -0.419 0.000 1.425 2 I CB -0.024 37.443 38.000 -0.889 0.000 1.079 2 I HN 0.201 nan 8.210 nan 0.000 0.425 3 V N 0.695 120.526 119.914 -0.139 0.000 2.379 3 V HA -0.257 3.874 4.120 0.018 0.000 0.245 3 V C 2.373 178.435 176.094 -0.053 0.000 1.044 3 V CA 2.077 64.326 62.300 -0.085 0.000 1.036 3 V CB -0.678 31.106 31.823 -0.065 0.000 0.664 3 V HN 0.500 nan 8.190 nan 0.000 0.453 4 E N 0.007 120.184 120.200 -0.038 0.000 2.085 4 E HA -0.290 4.071 4.350 0.018 0.000 0.194 4 E C 2.254 178.846 176.600 -0.013 0.000 0.994 4 E CA 1.641 58.031 56.400 -0.017 0.000 0.801 4 E CB -0.052 29.646 29.700 -0.003 0.000 0.743 4 E HN 0.674 nan 8.360 nan 0.000 0.453 5 Q N -0.964 118.827 119.800 -0.015 0.000 2.123 5 Q HA -0.083 4.268 4.340 0.018 0.000 0.199 5 Q C 2.039 178.034 176.000 -0.008 0.000 0.966 5 Q CA 1.434 57.239 55.803 0.003 0.000 0.845 5 Q CB 0.272 29.027 28.738 0.029 0.000 0.907 5 Q HN 0.396 nan 8.270 nan 0.000 0.439 6 c N -2.135 116.444 118.600 -0.035 0.000 3.097 6 c HA 0.179 4.760 4.570 0.018 0.000 0.335 6 c C 2.416 176.488 174.090 -0.031 0.000 1.283 6 c CA -0.715 55.593 56.329 -0.034 0.000 1.778 6 c CB -0.340 42.135 42.510 -0.059 0.000 2.365 6 c HN 0.671 nan 8.230 nan 0.000 0.627 7 C N 0.500 119.779 119.300 -0.034 0.000 2.480 7 C HA 0.055 4.526 4.460 0.018 0.000 0.304 7 C C 2.855 177.834 174.990 -0.019 0.000 1.399 7 C CA 1.489 60.491 59.018 -0.028 0.000 1.900 7 C CB -0.983 26.737 27.740 -0.034 0.000 2.194 7 C HN 0.554 nan 8.230 nan 0.000 0.550 8 T N 0.999 115.543 114.554 -0.017 0.000 2.701 8 T HA 0.017 4.378 4.350 0.018 0.000 0.263 8 T C 1.073 175.769 174.700 -0.006 0.000 1.040 8 T CA 1.510 63.604 62.100 -0.010 0.000 1.147 8 T CB -0.211 68.652 68.868 -0.008 0.000 0.865 8 T HN 0.534 nan 8.240 nan 0.000 0.426 9 S N -0.375 115.322 115.700 -0.004 0.000 2.745 9 S HA 0.624 5.104 4.470 0.018 0.000 0.292 9 S C -0.174 174.426 174.600 0.000 0.000 1.127 9 S CA -0.730 57.471 58.200 0.001 0.000 1.007 9 S CB 0.834 64.039 63.200 0.007 0.000 1.165 9 S HN 0.198 nan 8.310 nan 0.000 0.544 10 I N 1.416 121.989 120.570 0.006 0.000 2.377 10 I HA 0.385 4.566 4.170 0.018 0.000 0.293 10 I C 0.006 176.132 176.117 0.015 0.000 0.987 10 I CA -0.490 60.814 61.300 0.006 0.000 1.185 10 I CB 0.947 38.951 38.000 0.007 0.000 1.341 10 I HN 0.674 nan 8.210 nan 0.000 0.455 11 c N 3.218 121.826 118.600 0.013 0.000 2.595 11 c HA 0.888 5.469 4.570 0.018 0.000 0.338 11 c C 0.508 174.613 174.090 0.026 0.000 1.219 11 c CA -0.631 55.715 56.329 0.028 0.000 1.811 11 c CB 1.164 43.691 42.510 0.028 0.000 2.313 11 c HN 0.823 nan 8.230 nan 0.000 0.499 12 S N 1.148 116.877 115.700 0.048 0.000 2.713 12 S HA 0.466 4.946 4.470 0.018 0.000 0.283 12 S C 0.651 175.234 174.600 -0.029 0.000 1.161 12 S CA -0.410 57.810 58.200 0.033 0.000 0.999 12 S CB 1.008 64.287 63.200 0.132 0.000 1.039 12 S HN 1.324 nan 8.310 nan 0.000 0.548 13 L N 0.674 121.793 121.223 -0.174 0.000 2.043 13 L HA -0.061 4.289 4.340 0.018 0.000 0.212 13 L C 1.991 178.703 176.870 -0.263 0.000 1.075 13 L CA 1.954 56.620 54.840 -0.291 0.000 0.752 13 L CB -1.181 40.563 42.059 -0.524 0.000 0.891 13 L HN 0.827 nan 8.230 nan 0.000 0.432 14 Y N -0.399 119.918 120.300 0.029 0.000 2.242 14 Y HA -0.188 4.371 4.550 0.015 0.000 0.291 14 Y C 2.681 178.606 175.900 0.043 0.000 1.137 14 Y CA 1.450 59.566 58.100 0.027 0.000 1.181 14 Y CB -0.773 37.698 38.460 0.018 0.000 0.989 14 Y HN 0.329 nan 8.280 nan 0.000 0.527 15 Q N -0.074 119.838 119.800 0.185 0.000 2.079 15 Q HA -0.147 4.204 4.340 0.018 0.000 0.200 15 Q C 2.233 178.364 176.000 0.217 0.000 0.974 15 Q CA 1.448 57.358 55.803 0.178 0.000 0.840 15 Q CB -0.327 28.504 28.738 0.156 0.000 0.898 15 Q HN 0.494 nan 8.270 nan 0.000 0.430 16 L N 0.592 121.898 121.223 0.138 0.000 2.083 16 L HA -0.195 4.155 4.340 0.018 0.000 0.209 16 L C 2.068 179.034 176.870 0.159 0.000 1.083 16 L CA 1.133 56.060 54.840 0.145 0.000 0.752 16 L CB -0.301 41.782 42.059 0.040 0.000 0.899 16 L HN 0.248 nan 8.230 nan 0.000 0.433 17 E N -0.032 120.223 120.200 0.092 0.000 2.204 17 E HA -0.182 4.179 4.350 0.018 0.000 0.195 17 E C 1.608 178.241 176.600 0.054 0.000 0.990 17 E CA 0.648 57.087 56.400 0.066 0.000 0.821 17 E CB -0.102 29.633 29.700 0.058 0.000 0.750 17 E HN 0.474 nan 8.360 nan 0.000 0.477 18 N N -0.046 118.679 118.700 0.041 0.000 2.443 18 N HA -0.133 4.618 4.740 0.018 0.000 0.184 18 N C 0.474 175.809 175.510 -0.292 0.000 1.037 18 N CA 1.007 53.977 53.050 -0.132 0.000 0.896 18 N CB 0.026 38.381 38.487 -0.220 0.000 0.959 18 N HN 0.335 nan 8.380 nan 0.000 0.442 19 Y N -0.783 119.526 120.300 0.014 0.000 2.531 19 Y HA 0.286 4.837 4.550 0.003 0.000 0.249 19 Y C 0.552 176.455 175.900 0.006 0.000 1.168 19 Y CA -0.784 57.321 58.100 0.009 0.000 1.226 19 Y CB 0.208 38.671 38.460 0.006 0.000 1.177 19 Y HN -0.132 nan 8.280 nan 0.000 0.527 20 C N 2.080 121.435 119.300 0.093 0.000 2.605 20 C HA 0.174 4.644 4.460 0.018 0.000 0.404 20 C C 0.831 175.843 174.990 0.037 0.000 1.284 20 C CA -0.870 58.184 59.018 0.061 0.000 2.199 20 C CB -0.270 27.494 27.740 0.039 0.000 2.647 20 C HN 0.409 nan 8.230 nan 0.000 0.604 21 N N 0.000 118.720 118.700 0.033 0.000 1.763 21 N HA 0.000 4.751 4.740 0.018 0.000 0.220 21 N CA 0.000 53.062 53.050 0.021 0.000 0.885 21 N CB 0.000 38.499 38.487 0.020 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667