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 1wav_1_H DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.817 175.800 0.029 0.000 0.967 1 F CA 0.000 58.010 58.000 0.017 0.000 1.383 1 F CB 0.000 39.008 39.000 0.013 0.000 1.145 2 V N 1.362 121.268 119.914 -0.013 0.000 3.406 2 V HA -0.065 3.966 4.120 -0.148 0.000 0.263 2 V C 2.121 178.191 176.094 -0.040 0.000 1.172 2 V CA 1.716 63.976 62.300 -0.066 0.000 1.140 2 V CB -0.545 31.241 31.823 -0.063 0.000 0.784 2 V HN 0.556 nan 8.190 nan 0.000 0.467 3 N N 0.035 118.707 118.700 -0.048 0.000 2.089 3 N HA -0.331 4.320 4.740 -0.148 0.000 0.198 3 N C 1.636 177.123 175.510 -0.038 0.000 1.017 3 N CA 2.165 55.197 53.050 -0.029 0.000 0.880 3 N CB -0.062 38.410 38.487 -0.026 0.000 1.042 3 N HN 0.526 nan 8.380 nan 0.000 0.446 4 Q N -0.277 119.457 119.800 -0.109 0.000 2.083 4 Q HA -0.159 4.092 4.340 -0.148 0.000 0.198 4 Q C 2.033 178.006 176.000 -0.045 0.000 0.969 4 Q CA 1.389 57.133 55.803 -0.098 0.000 0.838 4 Q CB -0.800 27.824 28.738 -0.189 0.000 0.900 4 Q HN 0.710 nan 8.270 nan 0.000 0.436 5 H N 0.638 119.624 119.070 -0.140 0.000 2.319 5 H HA -0.140 4.329 4.556 -0.146 0.000 0.297 5 H C 1.782 177.094 175.328 -0.025 0.000 1.097 5 H CA 1.432 57.437 56.048 -0.071 0.000 1.285 5 H CB 0.039 29.756 29.762 -0.075 0.000 1.368 5 H HN 0.053 nan 8.280 nan 0.000 0.495 6 L N -0.275 121.030 121.223 0.137 0.000 2.201 6 L HA -0.118 4.133 4.340 -0.148 0.000 0.212 6 L C 2.811 179.744 176.870 0.106 0.000 1.105 6 L CA 1.254 56.172 54.840 0.131 0.000 0.775 6 L CB -0.857 41.282 42.059 0.134 0.000 0.913 6 L HN 0.581 nan 8.230 nan 0.000 0.440 7 C N -0.940 118.386 119.300 0.043 0.000 2.500 7 C HA 0.079 4.450 4.460 -0.148 0.000 0.279 7 C C 2.918 177.918 174.990 0.017 0.000 1.288 7 C CA 0.567 59.612 59.018 0.044 0.000 1.710 7 C CB -1.190 26.555 27.740 0.008 0.000 2.052 7 C HN 0.610 nan 8.230 nan 0.000 0.488 8 G N 0.753 109.527 108.800 -0.042 0.000 2.469 8 G HA2 -0.248 3.623 3.960 -0.148 0.000 0.219 8 G HA3 -0.248 3.623 3.960 -0.148 0.000 0.219 8 G C 1.797 176.565 174.900 -0.219 0.000 1.150 8 G CA 1.501 46.540 45.100 -0.101 0.000 0.763 8 G HN 0.732 nan 8.290 nan 0.000 0.561 9 S N -0.510 115.051 115.700 -0.232 0.000 2.469 9 S HA -0.082 4.299 4.470 -0.148 0.000 0.238 9 S C 1.822 176.198 174.600 -0.373 0.000 0.998 9 S CA 1.208 59.233 58.200 -0.292 0.000 0.957 9 S CB -0.423 62.614 63.200 -0.273 0.000 0.764 9 S HN 0.605 nan 8.310 nan 0.000 0.514 10 H N 0.261 119.252 119.070 -0.131 0.000 2.506 10 H HA 0.332 4.800 4.556 -0.147 0.000 0.289 10 H C 2.029 177.284 175.328 -0.122 0.000 1.009 10 H CA 0.475 56.463 56.048 -0.100 0.000 1.303 10 H CB -0.083 29.638 29.762 -0.068 0.000 1.453 10 H HN 0.299 nan 8.280 nan 0.000 0.526 11 L N 0.400 121.590 121.223 -0.054 0.000 1.989 11 L HA -0.169 4.082 4.340 -0.148 0.000 0.211 11 L C 2.586 179.322 176.870 -0.224 0.000 1.071 11 L CA 0.873 55.650 54.840 -0.106 0.000 0.749 11 L CB -0.330 41.679 42.059 -0.082 0.000 0.890 11 L HN 0.025 nan 8.230 nan 0.000 0.431 12 V N -0.085 119.627 119.914 -0.336 0.000 2.546 12 V HA -0.309 3.722 4.120 -0.148 0.000 0.254 12 V C 2.269 178.274 176.094 -0.149 0.000 1.076 12 V CA 1.934 64.026 62.300 -0.347 0.000 1.087 12 V CB -0.428 31.148 31.823 -0.411 0.000 0.674 12 V HN 0.520 nan 8.190 nan 0.000 0.470 13 E N -0.432 119.696 120.200 -0.119 0.000 2.170 13 E HA -0.001 4.260 4.350 -0.148 0.000 0.191 13 E C 2.296 178.919 176.600 0.038 0.000 0.981 13 E CA 0.877 57.265 56.400 -0.020 0.000 0.830 13 E CB -0.213 29.435 29.700 -0.087 0.000 0.775 13 E HN 0.614 nan 8.360 nan 0.000 0.470 14 A N 1.920 124.721 122.820 -0.032 0.000 1.858 14 A HA -0.172 4.059 4.320 -0.148 0.000 0.216 14 A C 2.238 179.775 177.584 -0.079 0.000 1.190 14 A CA 1.098 53.116 52.037 -0.032 0.000 0.617 14 A CB -0.783 18.191 19.000 -0.044 0.000 0.827 14 A HN 0.119 nan 8.150 nan 0.000 0.443 15 L N -2.128 118.959 121.223 -0.227 0.000 2.012 15 L HA -0.231 4.020 4.340 -0.148 0.000 0.210 15 L C 2.645 179.400 176.870 -0.192 0.000 1.073 15 L CA 2.097 56.692 54.840 -0.407 0.000 0.748 15 L CB -0.718 40.722 42.059 -1.031 0.000 0.891 15 L HN 0.633 nan 8.230 nan 0.000 0.431 16 Y N 0.095 120.353 120.300 -0.071 0.000 2.207 16 Y HA -0.287 4.268 4.550 0.008 0.000 0.287 16 Y C 2.237 178.212 175.900 0.125 0.000 1.156 16 Y CA 1.512 59.784 58.100 0.286 0.000 1.182 16 Y CB 0.060 38.675 38.460 0.257 0.000 0.979 16 Y HN 0.012 nan 8.280 nan 0.000 0.521 17 L N -0.761 120.518 121.223 0.093 0.000 2.127 17 L HA -0.061 4.190 4.340 -0.148 0.000 0.203 17 L C 2.738 179.583 176.870 -0.041 0.000 1.080 17 L CA 1.566 56.414 54.840 0.014 0.000 0.768 17 L CB -1.180 40.935 42.059 0.093 0.000 0.924 17 L HN 0.366 nan 8.230 nan 0.000 0.444 18 V N -2.741 117.157 119.914 -0.028 0.000 2.379 18 V HA -0.216 3.815 4.120 -0.148 0.000 0.245 18 V C 2.212 178.289 176.094 -0.028 0.000 1.044 18 V CA 1.677 63.961 62.300 -0.027 0.000 1.036 18 V CB -0.959 30.851 31.823 -0.021 0.000 0.664 18 V HN 0.460 nan 8.190 nan 0.000 0.453 19 C N 1.541 120.833 119.300 -0.013 0.000 2.449 19 C HA 0.333 4.704 4.460 -0.148 0.000 0.283 19 C C 2.211 177.184 174.990 -0.028 0.000 1.453 19 C CA 0.153 59.186 59.018 0.024 0.000 1.779 19 C CB -2.273 25.555 27.740 0.147 0.000 1.779 19 C HN 1.079 nan 8.230 nan 0.000 0.546 20 G N 2.132 110.862 108.800 -0.116 0.000 2.602 20 G HA2 -0.440 3.431 3.960 -0.148 0.000 0.317 20 G HA3 -0.440 3.431 3.960 -0.148 0.000 0.317 20 G C 0.902 175.728 174.900 -0.123 0.000 1.327 20 G CA 1.416 46.428 45.100 -0.147 0.000 0.971 20 G HN 0.615 nan 8.290 nan 0.000 0.540 21 E N 0.040 120.193 120.200 -0.078 0.000 2.187 21 E HA -0.216 4.045 4.350 -0.148 0.000 0.199 21 E C 2.349 178.925 176.600 -0.041 0.000 1.004 21 E CA 2.122 58.489 56.400 -0.056 0.000 0.813 21 E CB -0.308 29.372 29.700 -0.032 0.000 0.736 21 E HN 0.674 nan 8.360 nan 0.000 0.468 22 R N 0.558 121.045 120.500 -0.021 0.000 2.096 22 R HA -0.023 4.228 4.340 -0.148 0.000 0.240 22 R C 0.979 177.288 176.300 0.016 0.000 1.139 22 R CA 1.610 57.715 56.100 0.009 0.000 0.952 22 R CB -0.609 29.707 30.300 0.028 0.000 0.854 22 R HN 0.398 nan 8.270 nan 0.000 0.436 23 G N -1.576 107.236 108.800 0.019 0.000 2.685 23 G HA2 -0.115 3.756 3.960 -0.148 0.000 0.387 23 G HA3 -0.115 3.756 3.960 -0.148 0.000 0.387 23 G C -0.621 174.358 174.900 0.132 0.000 1.324 23 G CA -0.268 44.817 45.100 -0.025 0.000 0.878 23 G HN 0.477 nan 8.290 nan 0.000 0.527 24 F N -2.969 117.004 119.950 0.039 0.000 2.741 24 F HA 0.822 5.247 4.527 -0.170 0.000 0.311 24 F C -1.468 174.399 175.800 0.112 0.000 1.149 24 F CA -2.390 55.681 58.000 0.119 0.000 0.930 24 F CB 0.705 39.770 39.000 0.108 0.000 1.312 24 F HN 0.601 nan 8.300 nan 0.000 0.450 25 F N 1.899 122.042 119.950 0.321 0.000 2.469 25 F HA 0.492 4.933 4.527 -0.143 0.000 0.332 25 F C -0.936 175.122 175.800 0.431 0.000 1.103 25 F CA -1.022 57.134 58.000 0.261 0.000 0.979 25 F CB 1.607 40.687 39.000 0.133 0.000 1.137 25 F HN 0.567 nan 8.300 nan 0.000 0.463 26 Y N 2.058 122.610 120.300 0.420 0.000 2.369 26 Y HA 0.452 4.914 4.550 -0.146 0.000 0.337 26 Y C -0.468 175.563 175.900 0.217 0.000 0.961 26 Y CA -0.861 57.414 58.100 0.292 0.000 1.186 26 Y CB 0.934 39.544 38.460 0.250 0.000 1.139 26 Y HN 0.493 nan 8.280 nan 0.000 0.494 27 T N 9.002 123.437 114.554 -0.198 0.000 2.893 27 T HA 0.221 4.482 4.350 -0.148 0.000 0.324 27 T C -1.732 172.680 174.700 -0.479 0.000 1.082 27 T CA -1.077 60.880 62.100 -0.239 0.000 0.983 27 T CB 1.043 69.869 68.868 -0.069 0.000 1.005 27 T HN 0.524 nan 8.240 nan 0.000 0.475 28 P HA 0.063 nan 4.420 nan 0.000 0.239 28 P C -0.090 177.134 177.300 -0.127 0.000 1.184 28 P CA 0.304 63.219 63.100 -0.308 0.000 0.760 28 P CB 0.297 31.866 31.700 -0.218 0.000 0.884 29 K N 0.611 120.955 120.400 -0.093 0.000 2.533 29 K HA 0.627 4.858 4.320 -0.148 0.000 0.207 29 K C -0.312 176.255 176.600 -0.054 0.000 1.052 29 K CA -0.284 55.975 56.287 -0.048 0.000 1.030 29 K CB 1.187 33.672 32.500 -0.025 0.000 1.522 29 K HN 0.041 nan 8.250 nan 0.000 0.543 30 A N 0.000 122.784 122.820 -0.061 0.000 2.254 30 A HA 0.000 4.231 4.320 -0.148 0.000 0.244 30 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 30 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486