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 2eyb_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 4.350 4.350 -0.001 0.000 0.228 1 T C 0.000 174.684 174.700 -0.027 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 2 T N 4.991 119.508 114.554 -0.061 0.000 2.747 2 T HA 0.599 5.138 4.350 -0.131 -0.267 0.301 2 T C -1.708 172.898 174.700 -0.156 0.000 0.952 2 T CA -0.724 61.288 62.100 -0.146 0.000 0.983 2 T CB 0.113 68.834 68.868 -0.245 0.000 0.930 2 T HN -0.063 8.148 8.240 -0.047 0.000 0.494 3 c N 7.033 125.562 118.600 -0.117 0.000 2.431 3 c HA 0.365 4.845 4.570 -0.149 0.000 0.321 3 c C -1.456 172.518 174.090 -0.193 0.000 1.202 3 c CA -0.571 55.692 56.329 -0.110 0.000 1.398 3 c CB 2.917 45.438 42.510 0.019 0.000 2.047 3 c HN 0.599 8.778 8.230 -0.084 0.000 0.465 4 c N 3.371 121.768 118.600 -0.339 0.000 2.399 4 c HA 0.285 4.664 4.570 -0.318 0.000 0.348 4 c C -1.406 172.238 174.090 -0.743 0.000 1.183 4 c CA -1.656 54.427 56.329 -0.410 0.000 2.023 4 c CB 1.025 43.383 42.510 -0.252 0.000 2.361 4 c HN 0.587 8.532 8.230 -0.292 0.110 0.521 5 P HA -0.207 3.731 4.420 -0.803 0.000 0.212 5 P C -0.529 176.582 177.300 -0.316 0.000 1.178 5 P CA 1.900 64.688 63.100 -0.521 0.000 0.915 5 P CB 0.562 32.168 31.700 -0.156 0.000 0.788 6 S N -6.398 109.185 115.700 -0.195 0.000 2.600 6 S HA 0.075 4.469 4.470 -0.127 0.000 0.300 6 S C 0.491 175.026 174.600 -0.108 0.000 1.087 6 S CA -2.667 55.458 58.200 -0.126 0.000 0.965 6 S CB 2.217 65.373 63.200 -0.075 0.000 1.089 6 S HN -0.550 7.657 8.310 -0.171 0.000 0.496 7 I N 3.581 124.105 120.570 -0.077 0.000 2.335 7 I HA -0.219 4.091 4.170 -0.063 -0.178 0.251 7 I C 1.922 178.022 176.117 -0.029 0.000 1.129 7 I CA 2.015 63.284 61.300 -0.052 0.000 1.402 7 I CB -0.823 37.156 38.000 -0.035 0.000 1.069 7 I HN 0.715 8.883 8.210 -0.070 0.000 0.424 8 V N 0.306 120.203 119.914 -0.027 0.000 2.324 8 V HA -0.508 3.612 4.120 -0.000 0.000 0.250 8 V C 1.539 177.634 176.094 0.001 0.000 1.060 8 V CA 4.976 67.269 62.300 -0.010 0.000 1.042 8 V CB -1.022 30.792 31.823 -0.016 0.000 0.650 8 V HN -0.626 7.521 8.190 -0.036 0.021 0.450 9 A N -1.746 121.063 122.820 -0.019 0.000 1.930 9 A HA -0.237 4.091 4.320 0.014 0.000 0.217 9 A C 1.870 179.481 177.584 0.046 0.000 1.175 9 A CA 2.933 54.968 52.037 -0.003 0.000 0.627 9 A CB -0.745 18.226 19.000 -0.048 0.000 0.815 9 A HN -0.434 7.580 8.150 -0.044 0.109 0.443 10 R N -0.290 120.215 120.500 0.008 0.000 2.066 10 R HA -0.305 4.059 4.340 0.039 0.000 0.232 10 R C 2.186 178.567 176.300 0.136 0.000 1.131 10 R CA 3.152 59.279 56.100 0.045 0.000 0.955 10 R CB -0.029 30.258 30.300 -0.021 0.000 0.851 10 R HN -0.486 7.672 8.270 -0.032 0.093 0.432 11 S N 0.111 115.859 115.700 0.081 0.000 2.382 11 S HA -0.394 4.126 4.470 0.084 0.000 0.228 11 S C 1.863 176.521 174.600 0.097 0.000 1.027 11 S CA 3.569 61.816 58.200 0.078 0.000 0.991 11 S CB -0.403 62.823 63.200 0.043 0.000 0.823 11 S HN 0.298 8.634 8.310 0.044 0.000 0.469 12 N N 2.253 121.017 118.700 0.107 0.000 2.120 12 N HA -0.271 4.530 4.740 0.101 0.000 0.188 12 N C 1.625 177.239 175.510 0.172 0.000 1.024 12 N CA 2.865 55.990 53.050 0.127 0.000 0.852 12 N CB -0.281 38.276 38.487 0.117 0.000 1.003 12 N HN -0.258 8.106 8.380 0.087 0.068 0.424 13 F N 1.363 121.343 119.950 0.050 0.000 2.126 13 F HA -0.392 4.183 4.527 0.080 0.000 0.299 13 F C 1.438 177.260 175.800 0.036 0.000 1.096 13 F CA 3.721 61.752 58.000 0.052 0.000 1.255 13 F CB 0.095 39.114 39.000 0.032 0.000 0.997 13 F HN 0.338 8.639 8.300 0.309 0.184 0.479 14 N N -1.457 117.320 118.700 0.129 0.000 2.084 14 N HA -0.353 4.370 4.740 -0.027 0.000 0.190 14 N C 1.590 177.073 175.510 -0.046 0.000 1.030 14 N CA 3.588 56.651 53.050 0.022 0.000 0.849 14 N CB 0.220 38.753 38.487 0.078 0.000 1.012 14 N HN -0.160 8.284 8.380 0.241 0.081 0.423 15 V N -2.333 117.577 119.914 -0.006 0.000 2.407 15 V HA -0.245 3.862 4.120 -0.020 0.000 0.248 15 V C 2.544 178.607 176.094 -0.052 0.000 1.055 15 V CA 3.506 65.796 62.300 -0.016 0.000 1.049 15 V CB 0.109 31.941 31.823 0.015 0.000 0.662 15 V HN -0.028 8.183 8.190 0.034 0.000 0.455 16 c N 2.291 120.851 118.600 -0.067 0.000 2.432 16 c HA -0.368 4.148 4.570 -0.090 0.000 0.277 16 c C 0.938 174.922 174.090 -0.177 0.000 1.249 16 c CA 3.104 59.365 56.329 -0.112 0.000 1.725 16 c CB -1.828 40.629 42.510 -0.088 0.000 2.028 16 c HN 0.493 8.589 8.230 -0.034 0.114 0.477 17 R N -2.019 118.323 120.500 -0.264 0.000 2.320 17 R HA 0.003 4.284 4.340 -0.221 -0.075 0.211 17 R C 2.201 178.411 176.300 -0.149 0.000 0.931 17 R CA 0.521 56.467 56.100 -0.256 0.000 1.071 17 R CB -1.114 28.945 30.300 -0.403 0.000 1.025 17 R HN -0.077 8.005 8.270 -0.313 0.000 0.495 18 L N 2.951 124.108 121.223 -0.111 0.000 2.012 18 L HA -0.117 4.186 4.340 -0.061 0.000 0.210 18 L C -0.917 175.918 176.870 -0.059 0.000 1.073 18 L CA 3.947 58.746 54.840 -0.069 0.000 0.748 18 L CB -1.966 40.064 42.059 -0.049 0.000 0.891 18 L HN -0.636 7.310 8.230 -0.115 0.215 0.431 19 P HA 0.090 4.485 4.420 -0.042 0.000 0.255 19 P C -0.943 176.324 177.300 -0.055 0.000 1.301 19 P CA -0.113 62.956 63.100 -0.053 0.000 0.817 19 P CB 0.106 31.775 31.700 -0.052 0.000 1.259 20 G N 0.207 108.967 108.800 -0.068 0.000 2.203 20 G HA2 -0.346 3.573 3.960 -0.067 0.000 0.231 20 G HA3 -0.346 3.585 3.960 -0.049 0.000 0.231 20 G C -0.620 174.235 174.900 -0.073 0.000 1.058 20 G CA -0.136 44.925 45.100 -0.064 0.000 0.781 20 G HN -0.336 7.676 8.290 -0.080 0.229 0.496 21 T N 2.887 117.380 114.554 -0.101 0.000 2.884 21 T HA 0.159 4.461 4.350 -0.080 0.000 0.298 21 T C -1.587 173.050 174.700 -0.105 0.000 0.998 21 T CA -0.730 61.308 62.100 -0.104 0.000 1.124 21 T CB 0.059 68.849 68.868 -0.130 0.000 0.931 21 T HN -0.377 7.793 8.240 -0.117 0.000 0.531 22 P HA -0.100 4.306 4.420 -0.023 0.000 0.263 22 P C 0.177 177.458 177.300 -0.031 0.000 1.175 22 P CA 0.513 63.593 63.100 -0.033 0.000 0.761 22 P CB 0.606 32.299 31.700 -0.012 0.000 0.794 23 E N 5.782 125.991 120.200 0.016 0.000 2.077 23 E HA -0.379 3.957 4.350 -0.024 0.000 0.193 23 E C 1.917 178.648 176.600 0.218 0.000 0.989 23 E CA 3.713 60.186 56.400 0.120 0.000 0.800 23 E CB -0.805 29.032 29.700 0.229 0.000 0.746 23 E HN 0.592 8.967 8.360 0.025 0.000 0.452 24 A N -0.651 122.251 122.820 0.137 0.000 1.902 24 A HA -0.261 4.149 4.320 0.149 0.000 0.217 24 A C 1.921 179.581 177.584 0.127 0.000 1.181 24 A CA 3.240 55.353 52.037 0.127 0.000 0.623 24 A CB -1.029 18.018 19.000 0.079 0.000 0.818 24 A HN 0.178 8.386 8.150 0.095 0.000 0.443 25 L N -2.382 118.893 121.223 0.087 0.000 1.970 25 L HA -0.401 3.984 4.340 0.075 0.000 0.212 25 L C 1.681 178.629 176.870 0.130 0.000 1.071 25 L CA 2.943 57.826 54.840 0.072 0.000 0.751 25 L CB -0.066 41.998 42.059 0.008 0.000 0.889 25 L HN -0.453 7.813 8.230 0.061 0.000 0.432 26 c N -2.525 116.142 118.600 0.111 0.000 2.440 26 c HA -0.260 4.429 4.570 0.199 0.000 0.278 26 c C 2.613 176.962 174.090 0.431 0.000 1.295 26 c CA 2.527 58.963 56.329 0.179 0.000 1.738 26 c CB -2.374 40.041 42.510 -0.159 0.000 1.987 26 c HN -0.308 7.949 8.230 0.045 0.000 0.492 27 A N 1.189 124.307 122.820 0.498 0.000 1.902 27 A HA -0.209 4.322 4.320 0.350 0.000 0.217 27 A C 1.833 179.538 177.584 0.203 0.000 1.181 27 A CA 3.360 55.610 52.037 0.354 0.000 0.623 27 A CB -0.598 18.545 19.000 0.238 0.000 0.818 27 A HN 0.708 9.024 8.150 0.454 0.107 0.443 28 T N 0.790 115.457 114.554 0.188 0.000 2.857 28 T HA -0.326 4.086 4.350 0.103 0.000 0.266 28 T C 1.537 176.332 174.700 0.158 0.000 1.048 28 T CA 4.578 66.762 62.100 0.140 0.000 1.139 28 T CB 0.238 69.178 68.868 0.121 0.000 0.874 28 T HN -0.375 7.986 8.240 0.202 0.000 0.455 29 Y N 1.742 122.089 120.300 0.079 0.000 2.224 29 Y HA -0.261 4.317 4.550 0.047 0.000 0.289 29 Y C 0.917 176.858 175.900 0.069 0.000 1.146 29 Y CA 2.637 60.774 58.100 0.062 0.000 1.182 29 Y CB 0.493 38.984 38.460 0.052 0.000 0.983 29 Y HN -0.021 8.451 8.280 0.319 0.000 0.524 30 T N -4.893 109.696 114.554 0.058 0.000 2.866 30 T HA -0.011 4.233 4.350 -0.178 0.000 0.250 30 T C 0.952 175.633 174.700 -0.032 0.000 1.033 30 T CA 0.693 62.779 62.100 -0.025 0.000 1.145 30 T CB 1.365 70.308 68.868 0.127 0.000 0.866 30 T HN -0.247 8.109 8.240 0.221 0.017 0.434 31 G N 0.201 109.016 108.800 0.025 0.000 2.148 31 G HA2 -0.286 3.698 3.960 0.041 0.000 0.120 31 G HA3 -0.286 3.683 3.960 0.016 0.000 0.120 31 G C -1.715 173.212 174.900 0.044 0.000 1.034 31 G CA -0.314 44.804 45.100 0.030 0.000 0.710 31 G HN -0.001 8.219 8.290 0.070 0.111 0.495 32 c N -0.099 118.507 118.600 0.009 0.000 2.388 32 c HA 0.327 4.978 4.570 -0.039 -0.105 0.362 32 c C 0.402 174.482 174.090 -0.018 0.000 1.266 32 c CA 0.550 56.842 56.329 -0.062 0.000 2.028 32 c CB 0.118 42.467 42.510 -0.269 0.000 2.440 32 c HN -0.308 7.942 8.230 0.034 0.000 0.547 33 I N -0.225 120.364 120.570 0.032 0.000 2.437 33 I HA 0.508 4.695 4.170 0.027 0.000 0.298 33 I C -1.607 174.502 176.117 -0.013 0.000 0.984 33 I CA -1.368 59.953 61.300 0.035 0.000 1.214 33 I CB 2.321 40.365 38.000 0.072 0.000 1.365 33 I HN 0.388 8.647 8.210 0.082 0.000 0.469 34 I N 5.422 125.988 120.570 -0.006 0.000 2.371 34 I HA 0.366 4.702 4.170 -0.031 -0.185 0.282 34 I C 0.117 176.237 176.117 0.005 0.000 1.031 34 I CA -1.130 60.165 61.300 -0.008 0.000 1.180 34 I CB 0.100 38.108 38.000 0.014 0.000 1.336 34 I HN 0.214 8.430 8.210 0.010 0.000 0.467 35 I N 2.892 123.464 120.570 0.003 0.000 2.607 35 I HA 0.658 4.831 4.170 0.005 0.000 0.305 35 I C -1.331 174.790 176.117 0.006 0.000 0.995 35 I CA -3.686 57.617 61.300 0.005 0.000 1.148 35 I CB 0.839 38.841 38.000 0.003 0.000 1.323 35 I HN 0.717 8.804 8.210 -0.001 0.122 0.461 36 P HA -0.075 4.351 4.420 0.009 0.000 0.220 36 P C -0.407 176.897 177.300 0.005 0.000 1.148 36 P CA 1.091 64.195 63.100 0.007 0.000 0.803 36 P CB -0.119 31.584 31.700 0.005 0.000 0.782 37 G N -3.094 105.708 108.800 0.004 0.000 2.415 37 G HA2 0.021 3.983 3.960 0.004 0.000 0.269 37 G HA3 0.021 3.983 3.960 0.003 0.000 0.269 37 G C -0.572 174.331 174.900 0.005 0.000 1.209 37 G CA -1.463 43.639 45.100 0.004 0.000 0.835 37 G HN -0.672 7.594 8.290 0.003 0.026 0.534 38 A N 0.726 123.549 122.820 0.005 0.000 2.132 38 A HA -0.079 4.325 4.320 0.004 -0.081 0.213 38 A C 0.644 178.232 177.584 0.006 0.000 1.154 38 A CA 0.978 53.017 52.037 0.005 0.000 0.753 38 A CB -0.006 18.997 19.000 0.004 0.000 0.826 38 A HN 0.326 8.479 8.150 0.005 0.000 0.469 39 T N 0.728 115.286 114.554 0.007 0.000 2.738 39 T HA -0.021 4.334 4.350 0.008 0.000 0.293 39 T C -0.982 173.728 174.700 0.016 0.000 0.913 39 T CA 0.090 62.195 62.100 0.009 0.000 1.103 39 T CB -0.268 68.604 68.868 0.007 0.000 0.880 39 T HN -0.468 7.727 8.240 0.006 0.048 0.526 40 c N 8.183 126.796 118.600 0.022 0.000 2.340 40 c HA 0.371 4.969 4.570 0.048 0.000 0.323 40 c C -1.800 172.313 174.090 0.039 0.000 1.260 40 c CA -3.052 53.302 56.329 0.042 0.000 1.464 40 c CB 0.752 43.294 42.510 0.053 0.000 2.156 40 c HN 0.271 8.510 8.230 0.015 0.000 0.476 41 P HA 0.023 4.457 4.420 0.025 0.000 0.269 41 P C 0.902 178.229 177.300 0.045 0.000 1.215 41 P CA -0.442 62.681 63.100 0.038 0.000 0.780 41 P CB 0.985 32.707 31.700 0.037 0.000 0.898 42 G N -0.026 108.790 108.800 0.027 0.000 2.479 42 G HA2 -0.353 3.612 3.960 0.008 0.000 0.220 42 G HA3 -0.353 3.614 3.960 0.011 0.000 0.220 42 G C 0.505 175.423 174.900 0.029 0.000 1.115 42 G CA 1.463 46.573 45.100 0.018 0.000 0.757 42 G HN 0.300 8.602 8.290 0.021 0.000 0.560 43 D N -0.753 119.678 120.400 0.052 0.000 2.149 43 D HA -0.233 4.440 4.640 0.054 0.000 0.198 43 D C -0.093 176.295 176.300 0.146 0.000 0.990 43 D CA 1.956 56.003 54.000 0.078 0.000 0.839 43 D CB -0.165 40.678 40.800 0.073 0.000 0.948 43 D HN -0.213 8.144 8.370 0.046 0.041 0.460 44 Y N -3.576 116.712 120.300 -0.020 0.000 2.779 44 Y HA 0.145 4.680 4.550 -0.025 0.000 0.251 44 Y C -1.660 174.222 175.900 -0.030 0.000 1.145 44 Y CA -0.793 57.291 58.100 -0.025 0.000 1.201 44 Y CB 2.254 40.698 38.460 -0.027 0.000 1.281 44 Y HN -0.389 7.848 8.280 0.159 0.138 0.563 45 A N 1.169 123.981 122.820 -0.014 0.000 2.798 45 A HA 0.170 4.460 4.320 -0.051 0.000 0.316 45 A C -1.518 176.006 177.584 -0.101 0.000 1.506 45 A CA -0.365 51.642 52.037 -0.050 0.000 1.162 45 A CB -1.199 17.794 19.000 -0.010 0.000 1.138 45 A HN -0.431 7.607 8.150 0.019 0.124 0.532 46 N N 0.000 118.594 118.700 -0.176 0.000 1.763 46 N HA 0.000 4.676 4.740 -0.106 0.000 0.220 46 N CA 0.000 52.954 53.050 -0.159 0.000 0.885 46 N CB 0.000 38.376 38.487 -0.185 0.000 1.341 46 N HN 0.000 8.235 8.380 -0.241 0.000 0.667