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 2eij_1_M DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.552 118.108 114.554 0.002 0.000 2.885 2 T HA 0.970 5.320 4.350 -0.000 0.000 0.285 2 T C -0.559 174.142 174.700 0.002 0.000 1.019 2 T CA -0.282 61.819 62.100 0.002 0.000 1.010 2 T CB 1.986 70.855 68.868 0.002 0.000 1.022 2 T HN 1.028 nan 8.240 nan 0.000 0.466 3 A N 2.136 124.957 122.820 0.002 0.000 2.566 3 A HA 0.797 5.117 4.320 -0.000 0.000 0.292 3 A C -0.447 177.138 177.584 0.002 0.000 1.112 3 A CA -1.245 50.794 52.037 0.002 0.000 0.707 3 A CB 1.394 20.395 19.000 0.003 0.000 1.302 3 A HN 1.066 nan 8.150 nan 0.000 0.409 4 K N 0.573 120.974 120.400 0.002 0.000 2.090 4 K HA 0.579 4.899 4.320 -0.000 0.000 0.250 4 K C -2.518 174.083 176.600 0.002 0.000 1.004 4 K CA -1.218 55.070 56.287 0.002 0.000 0.919 4 K CB -0.345 32.156 32.500 0.002 0.000 1.045 4 K HN 0.323 nan 8.250 nan 0.000 0.471 5 P HA 0.007 nan 4.420 nan 0.000 0.269 5 P C -0.884 176.417 177.300 0.001 0.000 1.215 5 P CA -0.106 62.995 63.100 0.001 0.000 0.780 5 P CB 0.373 32.073 31.700 0.001 0.000 0.898 6 A N 2.462 125.283 122.820 0.001 0.000 2.584 6 A HA -0.084 4.236 4.320 -0.000 0.000 0.239 6 A C 1.258 178.842 177.584 0.001 0.000 1.043 6 A CA 0.494 52.532 52.037 0.002 0.000 0.756 6 A CB -0.145 18.856 19.000 0.002 0.000 0.963 6 A HN 0.569 nan 8.150 nan 0.000 0.511 7 K N 0.373 120.774 120.400 0.002 0.000 2.228 7 K HA -0.024 4.296 4.320 -0.000 0.000 0.202 7 K C 0.255 176.855 176.600 0.001 0.000 1.051 7 K CA 1.547 57.835 56.287 0.002 0.000 0.960 7 K CB 0.111 32.612 32.500 0.002 0.000 0.743 7 K HN 0.892 nan 8.250 nan 0.000 0.458 8 T N 0.299 114.854 114.554 0.002 0.000 3.305 8 T HA 0.305 4.655 4.350 -0.000 0.000 0.348 8 T C -2.808 171.893 174.700 0.001 0.000 1.394 8 T CA -1.889 60.211 62.100 0.001 0.000 1.549 8 T CB 0.915 69.784 68.868 0.002 0.000 0.962 8 T HN -0.187 nan 8.240 nan 0.000 0.609 9 P HA 0.228 nan 4.420 nan 0.000 0.265 9 P C -0.290 177.009 177.300 -0.001 0.000 1.187 9 P CA 0.019 63.119 63.100 -0.000 0.000 0.766 9 P CB 0.306 32.005 31.700 -0.001 0.000 0.820 10 T N 1.344 115.897 114.554 -0.001 0.000 2.853 10 T HA 0.329 4.679 4.350 -0.000 0.000 0.317 10 T C 0.386 175.083 174.700 -0.005 0.000 1.059 10 T CA -0.658 61.441 62.100 -0.003 0.000 0.954 10 T CB 0.015 68.882 68.868 -0.001 0.000 0.994 10 T HN 0.479 nan 8.240 nan 0.000 0.479 11 S N 3.733 119.429 115.700 -0.006 0.000 2.589 11 S HA 0.179 4.649 4.470 -0.000 0.000 0.265 11 S C -1.658 172.935 174.600 -0.012 0.000 1.342 11 S CA -0.992 57.203 58.200 -0.008 0.000 1.005 11 S CB 0.524 63.719 63.200 -0.008 0.000 0.909 11 S HN 0.223 nan 8.310 nan 0.000 0.555 12 P HA -0.121 nan 4.420 nan 0.000 0.216 12 P C 1.627 178.914 177.300 -0.022 0.000 1.150 12 P CA 1.054 64.142 63.100 -0.019 0.000 0.843 12 P CB 0.071 31.761 31.700 -0.017 0.000 0.787 13 K N 0.313 120.702 120.400 -0.018 0.000 2.026 13 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 13 K C 1.877 178.466 176.600 -0.020 0.000 1.048 13 K CA 1.657 57.932 56.287 -0.019 0.000 0.929 13 K CB -0.461 32.031 32.500 -0.014 0.000 0.713 13 K HN 0.229 nan 8.250 nan 0.000 0.439 14 E N 0.252 120.443 120.200 -0.015 0.000 2.106 14 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 14 E C 2.206 178.795 176.600 -0.018 0.000 0.984 14 E CA 0.919 57.311 56.400 -0.013 0.000 0.806 14 E CB 0.024 29.719 29.700 -0.008 0.000 0.750 14 E HN 0.401 nan 8.360 nan 0.000 0.458 15 Q N 0.216 120.003 119.800 -0.022 0.000 2.119 15 Q HA -0.107 4.233 4.340 -0.000 0.000 0.201 15 Q C 2.253 178.222 176.000 -0.051 0.000 0.972 15 Q CA 1.162 56.947 55.803 -0.030 0.000 0.847 15 Q CB -0.123 28.598 28.738 -0.029 0.000 0.903 15 Q HN 0.216 nan 8.270 nan 0.000 0.433 16 A N 0.921 123.709 122.820 -0.054 0.000 1.933 16 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 16 A C 2.011 179.553 177.584 -0.069 0.000 1.175 16 A CA 1.108 53.101 52.037 -0.074 0.000 0.628 16 A CB -0.567 18.398 19.000 -0.059 0.000 0.814 16 A HN 0.292 nan 8.150 nan 0.000 0.444 17 I N -0.509 120.036 120.570 -0.042 0.000 2.202 17 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 17 I C 2.723 178.827 176.117 -0.021 0.000 1.091 17 I CA 1.136 62.419 61.300 -0.027 0.000 1.368 17 I CB -0.638 37.353 38.000 -0.014 0.000 1.058 17 I HN 0.391 nan 8.210 nan 0.000 0.410 18 G N 0.947 109.737 108.800 -0.018 0.000 2.418 18 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 18 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 18 G C 1.635 176.533 174.900 -0.003 0.000 1.158 18 G CA 0.496 45.597 45.100 0.001 0.000 0.771 18 G HN 0.216 nan 8.290 nan 0.000 0.545 19 L N 1.212 122.394 121.223 -0.068 0.000 2.017 19 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 19 L C 2.936 179.671 176.870 -0.225 0.000 1.073 19 L CA 2.278 57.011 54.840 -0.179 0.000 0.745 19 L CB -0.770 41.111 42.059 -0.297 0.000 0.894 19 L HN 0.177 nan 8.230 nan 0.000 0.432 20 S N -1.100 114.504 115.700 -0.160 0.000 2.356 20 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 20 S C 1.985 176.610 174.600 0.043 0.000 1.032 20 S CA 1.466 59.615 58.200 -0.084 0.000 1.005 20 S CB -0.486 62.680 63.200 -0.056 0.000 0.867 20 S HN 0.338 nan 8.310 nan 0.000 0.449 21 V N 1.719 121.662 119.914 0.048 0.000 2.343 21 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 21 V C 2.525 178.713 176.094 0.158 0.000 1.051 21 V CA 2.084 64.434 62.300 0.084 0.000 1.036 21 V CB -1.324 30.534 31.823 0.057 0.000 0.654 21 V HN 0.509 nan 8.190 nan 0.000 0.451 22 T N -0.106 114.566 114.554 0.197 0.000 2.674 22 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 22 T C 1.704 176.689 174.700 0.474 0.000 1.039 22 T CA 1.826 64.120 62.100 0.324 0.000 1.150 22 T CB -0.445 68.618 68.868 0.325 0.000 0.864 22 T HN 0.414 nan 8.240 nan 0.000 0.427 23 F N 0.838 120.841 119.950 0.089 0.000 2.134 23 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 23 F C 2.214 178.094 175.800 0.133 0.000 1.097 23 F CA 0.537 58.578 58.000 0.068 0.000 1.264 23 F CB -0.345 38.663 39.000 0.014 0.000 1.001 23 F HN 0.077 nan 8.300 nan 0.000 0.479 24 L N -0.218 121.189 121.223 0.307 0.000 2.141 24 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 24 L C 2.626 179.603 176.870 0.179 0.000 1.094 24 L CA 1.400 56.360 54.840 0.200 0.000 0.763 24 L CB -0.785 41.354 42.059 0.134 0.000 0.908 24 L HN 0.200 nan 8.230 nan 0.000 0.437 25 S N -0.677 115.142 115.700 0.200 0.000 2.423 25 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 25 S C 1.749 176.397 174.600 0.081 0.000 1.014 25 S CA 0.904 59.172 58.200 0.113 0.000 0.965 25 S CB -0.513 62.738 63.200 0.084 0.000 0.785 25 S HN 0.292 nan 8.310 nan 0.000 0.495 26 F N 1.273 121.240 119.950 0.028 0.000 2.262 26 F HA 0.396 4.923 4.527 -0.000 0.000 0.292 26 F C 2.112 177.922 175.800 0.016 0.000 1.081 26 F CA 0.501 58.501 58.000 0.001 0.000 1.355 26 F CB -0.218 38.749 39.000 -0.055 0.000 1.069 26 F HN 0.118 nan 8.300 nan 0.000 0.506 27 L N -0.634 120.735 121.223 0.242 0.000 2.131 27 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 27 L C 2.192 179.149 176.870 0.145 0.000 1.087 27 L CA 0.763 55.700 54.840 0.162 0.000 0.767 27 L CB -0.649 41.492 42.059 0.137 0.000 0.917 27 L HN 0.151 nan 8.230 nan 0.000 0.441 28 L N -0.161 121.141 121.223 0.132 0.000 2.005 28 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 28 L C 0.041 177.002 176.870 0.151 0.000 1.072 28 L CA 1.457 56.370 54.840 0.122 0.000 0.744 28 L CB -1.938 40.169 42.059 0.081 0.000 0.895 28 L HN 0.212 nan 8.230 nan 0.000 0.433 29 P HA -0.157 nan 4.420 nan 0.000 0.214 29 P C 1.530 178.966 177.300 0.227 0.000 1.163 29 P CA 1.779 64.953 63.100 0.122 0.000 0.883 29 P CB -0.020 31.701 31.700 0.035 0.000 0.788 30 A N -0.124 122.801 122.820 0.175 0.000 1.877 30 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 30 A C 2.520 180.234 177.584 0.217 0.000 1.186 30 A CA 2.170 54.315 52.037 0.181 0.000 0.620 30 A CB -1.952 17.132 19.000 0.140 0.000 0.822 30 A HN 0.278 nan 8.150 nan 0.000 0.443 31 G N -1.752 107.174 108.800 0.210 0.000 2.440 31 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 31 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 31 G C 1.392 176.463 174.900 0.286 0.000 1.154 31 G CA 1.106 46.331 45.100 0.208 0.000 0.767 31 G HN 0.683 nan 8.290 nan 0.000 0.552 32 W N 1.036 122.425 121.300 0.149 0.000 2.354 32 W HA -0.134 4.526 4.660 -0.000 0.000 0.315 32 W C 2.590 179.328 176.519 0.365 0.000 1.206 32 W CA 2.089 59.567 57.345 0.223 0.000 1.290 32 W CB -0.430 29.105 29.460 0.125 0.000 1.152 32 W HN 0.042 nan 8.180 nan 0.000 0.489 33 V N 0.642 120.860 119.914 0.506 0.000 2.287 33 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 33 V C 2.241 178.483 176.094 0.246 0.000 1.053 33 V CA 1.736 64.286 62.300 0.417 0.000 1.027 33 V CB -1.273 30.791 31.823 0.402 0.000 0.646 33 V HN 0.143 nan 8.190 nan 0.000 0.447 34 L N -1.110 120.229 121.223 0.192 0.000 2.131 34 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 34 L C 2.241 179.118 176.870 0.012 0.000 1.092 34 L CA 1.831 56.731 54.840 0.100 0.000 0.759 34 L CB -1.157 40.965 42.059 0.105 0.000 0.903 34 L HN 0.492 nan 8.230 nan 0.000 0.435 35 Y N -0.417 119.808 120.300 -0.125 0.000 2.200 35 Y HA -0.227 4.323 4.550 -0.000 0.000 0.290 35 Y C 2.037 177.609 175.900 -0.547 0.000 1.137 35 Y CA 1.662 59.587 58.100 -0.291 0.000 1.163 35 Y CB -0.114 38.174 38.460 -0.287 0.000 0.988 35 Y HN 0.327 nan 8.280 nan 0.000 0.518 36 H N -0.064 118.781 119.070 -0.375 0.000 2.555 36 H HA 0.111 4.667 4.556 -0.000 0.000 0.283 36 H C 1.888 176.574 175.328 -1.070 0.000 1.037 36 H CA 0.220 55.803 56.048 -0.775 0.000 1.169 36 H CB -0.148 28.958 29.762 -1.094 0.000 1.375 36 H HN 0.365 nan 8.280 nan 0.000 0.582 37 L N 0.070 120.984 121.223 -0.515 0.000 2.043 37 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 37 L C 2.059 178.766 176.870 -0.272 0.000 1.075 37 L CA 1.562 56.229 54.840 -0.288 0.000 0.752 37 L CB -0.112 41.889 42.059 -0.097 0.000 0.891 37 L HN 0.467 nan 8.230 nan 0.000 0.432 38 D N -0.271 119.950 120.400 -0.299 0.000 2.178 38 D HA -0.148 4.492 4.640 -0.000 0.000 0.202 38 D C 1.629 177.815 176.300 -0.190 0.000 0.974 38 D CA 0.929 54.805 54.000 -0.206 0.000 0.841 38 D CB 0.040 40.715 40.800 -0.209 0.000 0.953 38 D HN 0.374 nan 8.370 nan 0.000 0.478 39 N N -0.516 117.998 118.700 -0.309 0.000 2.381 39 N HA -0.120 4.620 4.740 -0.000 0.000 0.182 39 N C 1.427 176.916 175.510 -0.036 0.000 1.025 39 N CA 0.784 53.713 53.050 -0.203 0.000 0.888 39 N CB -0.323 38.014 38.487 -0.249 0.000 0.965 39 N HN 0.505 nan 8.380 nan 0.000 0.438 40 Y N 0.770 121.058 120.300 -0.021 0.000 2.230 40 Y HA 0.118 4.668 4.550 -0.000 0.000 0.294 40 Y C 2.062 177.956 175.900 -0.009 0.000 1.120 40 Y CA 0.010 58.104 58.100 -0.009 0.000 1.129 40 Y CB 0.031 38.487 38.460 -0.006 0.000 1.040 40 Y HN -0.126 nan 8.280 nan 0.000 0.519 41 K N 0.652 121.134 120.400 0.138 0.000 2.052 41 K HA -0.230 4.090 4.320 -0.000 0.000 0.215 41 K C 0.714 177.342 176.600 0.046 0.000 1.053 41 K CA 1.649 57.977 56.287 0.068 0.000 0.934 41 K CB -0.143 32.368 32.500 0.020 0.000 0.717 41 K HN -0.129 nan 8.250 nan 0.000 0.450 42 K N 0.855 121.272 120.400 0.029 0.000 2.540 42 K HA 0.282 4.602 4.320 -0.000 0.000 0.218 42 K C -1.613 175.004 176.600 0.028 0.000 1.017 42 K CA -0.188 56.112 56.287 0.021 0.000 1.029 42 K CB 1.344 33.846 32.500 0.003 0.000 1.348 42 K HN 0.015 nan 8.250 nan 0.000 0.508 43 S N 0.000 115.727 115.700 0.045 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.230 58.200 0.050 0.000 1.107 43 S CB 0.000 63.245 63.200 0.075 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517