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 1jxw_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TPEALcATYT GcIIIPGATc PGDYAN 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 T HA 0.000 4.339 4.350 -0.018 0.000 0.228 1 T C 0.000 174.661 174.700 -0.066 0.000 1.109 1 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 1 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 2 T N 6.109 120.604 114.554 -0.098 0.000 2.795 2 T HA 0.754 5.183 4.350 -0.200 -0.199 0.282 2 T C -0.031 174.548 174.700 -0.202 0.000 0.980 2 T CA -0.142 61.830 62.100 -0.213 0.000 1.012 2 T CB 1.373 70.009 68.868 -0.387 0.000 0.936 2 T HN 0.054 8.248 8.240 -0.077 0.000 0.457 3 c N 6.283 124.760 118.600 -0.205 0.000 2.547 3 c HA 0.428 4.953 4.570 -0.074 0.000 0.313 3 c C -1.357 172.711 174.090 -0.035 0.000 1.191 3 c CA -0.790 55.483 56.329 -0.095 0.000 1.474 3 c CB 2.240 44.721 42.510 -0.049 0.000 2.081 3 c HN 0.688 8.782 8.230 -0.226 0.000 0.476 4 c N 2.893 121.511 118.600 0.031 0.000 2.561 4 c HA 0.498 5.138 4.570 0.117 0.000 0.319 4 c C -1.452 172.694 174.090 0.093 0.000 1.198 4 c CA -1.730 54.641 56.329 0.071 0.000 1.665 4 c CB 2.594 45.078 42.510 -0.042 0.000 2.258 4 c HN 0.654 8.807 8.230 0.013 0.085 0.493 5 P HA -0.004 4.317 4.420 -0.392 -0.136 0.227 5 P C -0.945 176.269 177.300 -0.143 0.000 1.161 5 P CA 0.945 63.906 63.100 -0.231 0.000 0.788 5 P CB 0.642 32.158 31.700 -0.307 0.000 0.822 6 S N -5.599 110.061 115.700 -0.068 0.000 2.615 6 S HA 0.185 4.771 4.470 -0.056 -0.150 0.269 6 S C -0.291 174.295 174.600 -0.023 0.000 1.161 6 S CA -1.537 56.632 58.200 -0.051 0.000 0.817 6 S CB 2.979 66.148 63.200 -0.051 0.000 1.131 6 S HN -0.717 7.527 8.310 -0.040 0.042 0.467 7 I N 1.353 121.912 120.570 -0.017 0.000 2.127 7 I HA -0.339 3.831 4.170 0.001 0.000 0.241 7 I C 1.147 177.268 176.117 0.007 0.000 1.075 7 I CA 2.479 63.777 61.300 -0.003 0.000 1.334 7 I CB -0.500 37.498 38.000 -0.003 0.000 1.040 7 I HN 0.656 8.853 8.210 -0.022 0.000 0.405 8 V N -0.178 119.735 119.914 -0.001 0.000 2.490 8 V HA -0.486 3.638 4.120 0.006 0.000 0.250 8 V C 1.263 177.365 176.094 0.013 0.000 1.061 8 V CA 4.212 66.514 62.300 0.005 0.000 1.064 8 V CB -0.395 31.424 31.823 -0.007 0.000 0.670 8 V HN -0.291 7.893 8.190 -0.010 0.000 0.461 9 A N -0.064 122.761 122.820 0.009 0.000 1.877 9 A HA -0.362 3.971 4.320 0.021 0.000 0.216 9 A C 1.626 179.259 177.584 0.081 0.000 1.186 9 A CA 3.362 55.417 52.037 0.030 0.000 0.620 9 A CB -0.727 18.284 19.000 0.018 0.000 0.822 9 A HN -0.503 7.630 8.150 -0.002 0.016 0.443 10 R N -1.199 119.335 120.500 0.057 0.000 2.081 10 R HA -0.280 4.112 4.340 0.087 0.000 0.235 10 R C 2.192 178.581 176.300 0.149 0.000 1.131 10 R CA 2.440 58.593 56.100 0.087 0.000 0.960 10 R CB -0.428 29.893 30.300 0.036 0.000 0.856 10 R HN -0.349 7.855 8.270 0.031 0.084 0.436 11 S N 0.183 115.938 115.700 0.092 0.000 2.368 11 S HA -0.240 4.282 4.470 0.088 0.000 0.225 11 S C 2.445 177.102 174.600 0.096 0.000 1.030 11 S CA 3.876 62.126 58.200 0.083 0.000 0.999 11 S CB -0.709 62.520 63.200 0.048 0.000 0.844 11 S HN 0.196 8.544 8.310 0.063 0.000 0.459 12 N N 1.586 120.341 118.700 0.092 0.000 2.354 12 N HA -0.129 4.650 4.740 0.064 0.000 0.179 12 N C 1.554 177.150 175.510 0.144 0.000 1.021 12 N CA 2.091 55.191 53.050 0.083 0.000 0.887 12 N CB -0.560 37.938 38.487 0.017 0.000 0.974 12 N HN -0.048 8.380 8.380 0.079 0.000 0.437 13 F N 3.569 123.543 119.950 0.040 0.000 2.095 13 F HA -0.431 4.146 4.527 0.083 0.000 0.298 13 F C 0.863 176.697 175.800 0.056 0.000 1.104 13 F CA 3.979 62.015 58.000 0.060 0.000 1.232 13 F CB 0.296 39.324 39.000 0.047 0.000 0.987 13 F HN 0.170 8.576 8.300 0.318 0.085 0.475 14 N N -1.394 117.414 118.700 0.181 0.000 2.166 14 N HA -0.288 4.472 4.740 0.032 0.000 0.186 14 N C 2.352 177.849 175.510 -0.022 0.000 1.019 14 N CA 3.173 56.261 53.050 0.063 0.000 0.856 14 N CB -0.554 38.008 38.487 0.126 0.000 0.993 14 N HN -0.067 8.498 8.380 0.308 0.000 0.426 15 V N 0.438 120.357 119.914 0.009 0.000 2.358 15 V HA -0.350 3.767 4.120 -0.004 0.000 0.246 15 V C 2.181 178.253 176.094 -0.035 0.000 1.047 15 V CA 4.283 66.583 62.300 0.000 0.000 1.035 15 V CB -0.125 31.717 31.823 0.031 0.000 0.658 15 V HN -0.517 7.580 8.190 0.042 0.118 0.452 16 c N 0.818 119.390 118.600 -0.047 0.000 2.403 16 c HA -0.419 4.129 4.570 -0.036 0.000 0.277 16 c C 1.528 175.510 174.090 -0.180 0.000 1.248 16 c CA 2.633 58.911 56.329 -0.085 0.000 1.762 16 c CB -2.005 40.478 42.510 -0.044 0.000 2.014 16 c HN -0.181 7.954 8.230 -0.028 0.078 0.486 17 R N -2.420 117.917 120.500 -0.271 0.000 2.235 17 R HA -0.158 4.031 4.340 -0.250 0.000 0.213 17 R C 2.933 179.160 176.300 -0.122 0.000 1.059 17 R CA 1.131 57.084 56.100 -0.244 0.000 0.997 17 R CB -1.122 28.993 30.300 -0.309 0.000 0.884 17 R HN -0.207 7.858 8.270 -0.335 0.003 0.462 18 L N 0.694 121.865 121.223 -0.087 0.000 2.042 18 L HA -0.232 4.083 4.340 -0.042 0.000 0.210 18 L C -0.333 176.509 176.870 -0.046 0.000 1.076 18 L CA 3.404 58.214 54.840 -0.049 0.000 0.749 18 L CB -2.215 39.826 42.059 -0.031 0.000 0.893 18 L HN -0.574 7.480 8.230 -0.090 0.123 0.432 19 P HA -0.012 4.386 4.420 -0.037 0.000 0.241 19 P C -0.330 176.941 177.300 -0.048 0.000 1.191 19 P CA 0.118 63.190 63.100 -0.046 0.000 0.771 19 P CB 0.458 32.128 31.700 -0.050 0.000 0.929 20 G N -0.668 108.096 108.800 -0.059 0.000 2.148 20 G HA2 -0.304 3.660 3.960 -0.052 0.000 0.203 20 G HA3 -0.304 3.631 3.960 -0.042 0.000 0.203 20 G C -0.457 174.405 174.900 -0.063 0.000 0.993 20 G CA -0.338 44.730 45.100 -0.054 0.000 0.661 20 G HN -0.066 7.984 8.290 -0.070 0.198 0.518 21 T N 4.822 119.325 114.554 -0.085 0.000 2.933 21 T HA -0.144 4.161 4.350 -0.075 0.000 0.306 21 T C -1.461 173.190 174.700 -0.082 0.000 1.045 21 T CA 1.005 63.051 62.100 -0.090 0.000 1.143 21 T CB -0.272 68.523 68.868 -0.121 0.000 1.003 21 T HN -0.447 7.739 8.240 -0.091 0.000 0.540 22 P HA -0.026 4.386 4.420 -0.014 0.000 0.265 22 P C 0.625 177.919 177.300 -0.009 0.000 1.187 22 P CA 0.292 63.379 63.100 -0.020 0.000 0.766 22 P CB 0.710 32.406 31.700 -0.007 0.000 0.820 23 E N 3.354 123.578 120.200 0.040 0.000 2.130 23 E HA -0.483 3.949 4.350 0.138 0.000 0.196 23 E C 1.585 178.290 176.600 0.175 0.000 0.998 23 E CA 4.189 60.680 56.400 0.152 0.000 0.806 23 E CB -0.365 29.473 29.700 0.231 0.000 0.738 23 E HN 0.580 8.965 8.360 0.043 0.000 0.459 24 A N -1.611 121.268 122.820 0.099 0.000 1.933 24 A HA -0.195 4.184 4.320 0.099 0.000 0.218 24 A C 1.924 179.561 177.584 0.089 0.000 1.175 24 A CA 2.900 54.989 52.037 0.086 0.000 0.628 24 A CB -0.729 18.300 19.000 0.049 0.000 0.814 24 A HN -0.450 7.745 8.150 0.074 0.000 0.444 25 L N -2.274 118.985 121.223 0.059 0.000 2.072 25 L HA -0.261 4.111 4.340 0.054 0.000 0.205 25 L C 2.370 179.298 176.870 0.097 0.000 1.079 25 L CA 2.559 57.427 54.840 0.047 0.000 0.752 25 L CB -0.197 41.854 42.059 -0.013 0.000 0.906 25 L HN -0.637 7.387 8.230 0.043 0.232 0.436 26 c N -1.873 116.775 118.600 0.080 0.000 2.422 26 c HA -0.243 4.424 4.570 0.162 0.000 0.279 26 c C 2.412 176.715 174.090 0.354 0.000 1.305 26 c CA 2.952 59.359 56.329 0.129 0.000 1.757 26 c CB -2.546 39.795 42.510 -0.281 0.000 1.962 26 c HN -0.255 8.002 8.230 0.045 0.000 0.499 27 A N 0.905 123.935 122.820 0.351 0.000 1.858 27 A HA -0.216 4.291 4.320 0.312 0.000 0.216 27 A C 1.516 179.215 177.584 0.191 0.000 1.190 27 A CA 3.330 55.531 52.037 0.273 0.000 0.617 27 A CB -0.439 18.663 19.000 0.170 0.000 0.827 27 A HN 0.290 8.483 8.150 0.294 0.134 0.443 28 T N -1.787 112.865 114.554 0.163 0.000 2.915 28 T HA -0.304 4.114 4.350 0.114 0.000 0.269 28 T C 1.337 176.153 174.700 0.194 0.000 1.071 28 T CA 3.053 65.238 62.100 0.142 0.000 1.132 28 T CB -0.112 68.821 68.868 0.108 0.000 0.878 28 T HN -0.563 7.771 8.240 0.156 0.000 0.479 29 Y N 2.184 122.526 120.300 0.071 0.000 2.293 29 Y HA -0.178 4.399 4.550 0.044 0.000 0.291 29 Y C 0.846 176.791 175.900 0.076 0.000 1.137 29 Y CA 2.022 60.158 58.100 0.059 0.000 1.202 29 Y CB 0.641 39.125 38.460 0.040 0.000 0.990 29 Y HN -0.218 8.233 8.280 0.319 0.021 0.537 30 T N -5.117 109.481 114.554 0.074 0.000 3.034 30 T HA 0.064 4.328 4.350 -0.144 0.000 0.248 30 T C 1.314 176.035 174.700 0.036 0.000 1.040 30 T CA 0.111 62.219 62.100 0.013 0.000 1.107 30 T CB 2.028 70.980 68.868 0.140 0.000 0.932 30 T HN -0.504 7.859 8.240 0.205 0.000 0.474 31 G N 1.169 110.021 108.800 0.085 0.000 2.175 31 G HA2 -0.356 3.672 3.960 0.113 0.000 0.244 31 G HA3 -0.356 3.659 3.960 0.090 0.000 0.244 31 G C 0.437 175.437 174.900 0.166 0.000 0.982 31 G CA 0.096 45.263 45.100 0.111 0.000 0.641 31 G HN -0.189 8.168 8.290 0.112 0.000 0.527 32 c N 0.048 118.717 118.600 0.116 0.000 2.705 32 c HA 0.069 4.794 4.570 0.096 -0.097 0.365 32 c C -0.181 173.889 174.090 -0.034 0.000 1.353 32 c CA 1.756 58.105 56.329 0.032 0.000 2.339 32 c CB 0.491 42.897 42.510 -0.172 0.000 2.576 32 c HN -0.532 7.720 8.230 0.130 0.056 0.716 33 I N -5.094 115.372 120.570 -0.173 0.000 2.934 33 I HA 0.605 4.688 4.170 -0.145 0.000 0.306 33 I C -1.922 174.083 176.117 -0.187 0.000 1.110 33 I CA -2.126 59.039 61.300 -0.226 0.000 1.019 33 I CB 3.453 41.173 38.000 -0.467 0.000 1.227 33 I HN 0.750 8.844 8.210 -0.194 0.000 0.434 34 I N 2.513 123.010 120.570 -0.123 0.000 2.378 34 I HA 0.825 5.138 4.170 -0.092 -0.198 0.291 34 I C -0.028 176.035 176.117 -0.089 0.000 0.992 34 I CA -2.149 59.102 61.300 -0.081 0.000 1.154 34 I CB 0.827 38.815 38.000 -0.019 0.000 1.315 34 I HN 0.132 8.277 8.210 -0.108 0.000 0.448 35 I N 4.138 124.658 120.570 -0.082 0.000 2.846 35 I HA 0.577 4.706 4.170 -0.069 0.000 0.307 35 I C -1.444 174.648 176.117 -0.043 0.000 1.053 35 I CA -3.827 57.431 61.300 -0.070 0.000 1.050 35 I CB 1.494 39.444 38.000 -0.083 0.000 1.239 35 I HN 0.453 8.617 8.210 -0.076 0.000 0.439 36 P HA -0.011 4.399 4.420 -0.017 0.000 0.224 36 P C -0.135 177.154 177.300 -0.018 0.000 1.157 36 P CA 0.918 64.006 63.100 -0.021 0.000 0.799 36 P CB 0.296 31.985 31.700 -0.017 0.000 0.809 37 G N -0.247 108.539 108.800 -0.022 0.000 2.535 37 G HA2 0.031 3.982 3.960 -0.014 0.000 0.282 37 G HA3 0.031 3.980 3.960 -0.018 0.000 0.282 37 G C -1.307 173.582 174.900 -0.019 0.000 1.350 37 G CA -1.226 43.864 45.100 -0.018 0.000 1.039 37 G HN -0.493 7.781 8.290 -0.027 0.000 0.509 38 A N -3.190 119.621 122.820 -0.014 0.000 2.431 38 A HA 0.249 4.560 4.320 -0.015 0.000 0.239 38 A C -0.993 176.584 177.584 -0.012 0.000 1.230 38 A CA 0.379 52.408 52.037 -0.013 0.000 0.928 38 A CB 1.151 20.146 19.000 -0.007 0.000 1.006 38 A HN 0.137 8.279 8.150 -0.012 0.000 0.520 39 T N 0.130 114.677 114.554 -0.013 0.000 2.928 39 T HA 0.173 4.520 4.350 -0.005 0.000 0.296 39 T C -0.982 173.714 174.700 -0.007 0.000 1.000 39 T CA -0.359 61.736 62.100 -0.008 0.000 0.989 39 T CB 1.945 70.810 68.868 -0.004 0.000 1.005 39 T HN -0.574 7.658 8.240 -0.015 0.000 0.442 40 c N 7.786 126.385 118.600 -0.003 0.000 2.601 40 c HA 0.124 4.692 4.570 -0.004 0.000 0.409 40 c C -1.185 172.924 174.090 0.032 0.000 1.293 40 c CA -1.670 54.664 56.329 0.009 0.000 2.101 40 c CB -1.305 41.215 42.510 0.017 0.000 2.639 40 c HN 0.435 8.661 8.230 -0.006 0.000 0.592 41 P HA 0.111 4.558 4.420 0.045 0.000 0.276 41 P C 0.318 177.665 177.300 0.079 0.000 1.261 41 P CA -0.690 62.453 63.100 0.072 0.000 0.800 41 P CB 1.067 32.826 31.700 0.098 0.000 1.066 42 G N -1.018 107.810 108.800 0.047 0.000 2.470 42 G HA2 -0.287 3.680 3.960 0.013 0.000 0.220 42 G HA3 -0.287 3.679 3.960 0.010 0.000 0.220 42 G C 0.071 174.967 174.900 -0.008 0.000 1.121 42 G CA 1.602 46.713 45.100 0.018 0.000 0.766 42 G HN 0.339 8.654 8.290 0.042 0.000 0.553 43 D N -3.654 116.748 120.400 0.003 0.000 2.339 43 D HA -0.130 4.422 4.640 -0.148 0.000 0.217 43 D C -1.119 174.957 176.300 -0.373 0.000 1.050 43 D CA -0.240 53.673 54.000 -0.144 0.000 0.856 43 D CB -0.960 39.797 40.800 -0.071 0.000 0.922 43 D HN 0.009 8.360 8.370 0.068 0.060 0.518 44 Y N -1.418 118.864 120.300 -0.030 0.000 2.470 44 Y HA 0.177 4.797 4.550 -0.043 -0.095 0.352 44 Y C -1.082 174.791 175.900 -0.044 0.000 0.967 44 Y CA -0.821 57.254 58.100 -0.042 0.000 1.121 44 Y CB -0.055 38.375 38.460 -0.050 0.000 1.149 44 Y HN -0.508 7.661 8.280 0.117 0.181 0.641 45 A N -0.451 122.380 122.820 0.018 0.000 2.218 45 A HA 0.049 4.383 4.320 0.023 0.000 0.209 45 A C -0.387 177.198 177.584 0.001 0.000 1.168 45 A CA 0.330 52.373 52.037 0.009 0.000 0.804 45 A CB 0.620 19.612 19.000 -0.015 0.000 0.834 45 A HN 0.205 8.330 8.150 -0.042 0.000 0.482 46 N N 0.000 118.699 118.700 -0.002 0.000 1.763 46 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 46 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 46 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 46 N HN 0.000 8.326 8.380 0.001 0.055 0.667