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 1nvo_1_A DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQLIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 1 D C 0.000 176.289 176.300 -0.018 0.000 2.045 1 D CA 0.000 54.019 54.000 0.031 0.000 0.868 1 D CB 0.000 40.851 40.800 0.085 0.000 0.688 2 Y N 0.026 120.335 120.300 0.015 0.000 2.283 2 Y HA -0.305 4.257 4.550 0.019 0.000 0.285 2 Y C 0.789 176.704 175.900 0.025 0.000 1.176 2 Y CA 2.780 60.892 58.100 0.020 0.000 1.229 2 Y CB 0.325 38.798 38.460 0.021 0.000 0.975 2 Y HN -0.118 8.356 8.280 0.324 0.000 0.537 3 L N -6.005 115.272 121.223 0.089 0.000 2.817 3 L HA 0.292 4.678 4.340 0.076 0.000 0.248 3 L C 0.651 177.543 176.870 0.037 0.000 1.133 3 L CA -0.429 54.456 54.840 0.075 0.000 0.935 3 L CB -0.082 42.033 42.059 0.094 0.000 1.266 3 L HN -0.540 7.706 8.230 0.101 0.045 0.535 4 R N 0.787 121.296 120.500 0.016 0.000 2.091 4 R HA -0.405 3.946 4.340 0.019 0.000 0.238 4 R C 1.693 177.995 176.300 0.003 0.000 1.136 4 R CA 3.749 59.854 56.100 0.008 0.000 0.959 4 R CB -0.667 29.632 30.300 -0.001 0.000 0.856 4 R HN -0.292 7.870 8.270 0.006 0.112 0.437 5 E N -1.174 119.017 120.200 -0.015 0.000 2.318 5 E HA -0.149 4.196 4.350 -0.008 0.000 0.193 5 E C 1.471 178.074 176.600 0.006 0.000 0.998 5 E CA 2.097 58.487 56.400 -0.016 0.000 0.859 5 E CB -0.227 29.447 29.700 -0.044 0.000 0.812 5 E HN -0.297 8.027 8.360 -0.033 0.016 0.492 6 L N -4.230 117.005 121.223 0.021 0.000 2.416 6 L HA 0.000 4.367 4.340 0.044 0.000 0.216 6 L C 0.465 177.376 176.870 0.067 0.000 1.098 6 L CA 1.515 56.384 54.840 0.048 0.000 0.840 6 L CB 0.410 42.510 42.059 0.068 0.000 0.981 6 L HN -0.429 7.715 8.230 0.015 0.095 0.462 7 L N -5.845 115.415 121.223 0.061 0.000 2.746 7 L HA 0.334 4.722 4.340 0.079 0.000 0.230 7 L C 1.028 177.930 176.870 0.053 0.000 1.034 7 L CA 2.101 56.982 54.840 0.068 0.000 0.922 7 L CB 0.665 42.768 42.059 0.074 0.000 1.496 7 L HN -0.023 8.237 8.230 0.049 0.000 0.498 8 K N 0.951 121.375 120.400 0.040 0.000 2.097 8 K HA -0.257 4.084 4.320 0.035 0.000 0.205 8 K C 2.330 178.948 176.600 0.030 0.000 1.050 8 K CA 3.809 60.115 56.287 0.032 0.000 0.938 8 K CB 0.018 32.532 32.500 0.024 0.000 0.718 8 K HN -0.643 7.629 8.250 0.038 0.000 0.442 9 L N -1.843 119.396 121.223 0.027 0.000 2.017 9 L HA -0.379 3.971 4.340 0.018 0.000 0.208 9 L C 1.973 178.866 176.870 0.038 0.000 1.073 9 L CA 3.235 58.089 54.840 0.024 0.000 0.745 9 L CB -0.450 41.618 42.059 0.015 0.000 0.894 9 L HN -0.132 8.113 8.230 0.026 0.000 0.432 10 E N -1.550 118.682 120.200 0.054 0.000 2.097 10 E HA -0.436 3.966 4.350 0.085 0.000 0.196 10 E C 2.580 179.230 176.600 0.083 0.000 1.000 10 E CA 2.984 59.431 56.400 0.079 0.000 0.804 10 E CB -0.778 28.977 29.700 0.092 0.000 0.740 10 E HN -0.419 7.885 8.360 0.053 0.087 0.454 11 L N -0.637 120.625 121.223 0.066 0.000 1.990 11 L HA -0.366 4.015 4.340 0.068 0.000 0.213 11 L C 1.889 178.795 176.870 0.061 0.000 1.072 11 L CA 3.929 58.805 54.840 0.061 0.000 0.755 11 L CB -0.320 41.766 42.059 0.046 0.000 0.889 11 L HN 0.213 8.472 8.230 0.058 0.006 0.432 12 Q N -2.725 117.103 119.800 0.046 0.000 2.226 12 Q HA -0.273 4.090 4.340 0.039 0.000 0.204 12 Q C 2.837 178.862 176.000 0.042 0.000 0.975 12 Q CA 3.255 59.080 55.803 0.037 0.000 0.866 12 Q CB -0.636 28.113 28.738 0.019 0.000 0.915 12 Q HN -0.311 7.899 8.270 0.041 0.084 0.440 13 L N -0.624 120.631 121.223 0.055 0.000 2.044 13 L HA -0.329 3.987 4.340 -0.039 0.000 0.205 13 L C 1.914 178.907 176.870 0.205 0.000 1.075 13 L CA 2.749 57.618 54.840 0.049 0.000 0.747 13 L CB -0.555 41.532 42.059 0.046 0.000 0.903 13 L HN -0.485 7.628 8.230 0.063 0.155 0.435 14 I N -0.710 120.007 120.570 0.245 0.000 2.118 14 I HA -0.582 3.805 4.170 0.361 0.000 0.241 14 I C 2.173 178.403 176.117 0.188 0.000 1.070 14 I CA 2.420 63.867 61.300 0.245 0.000 1.327 14 I CB -1.500 36.577 38.000 0.127 0.000 1.034 14 I HN 0.369 8.684 8.210 0.174 0.000 0.405 15 K N -1.002 119.469 120.400 0.119 0.000 2.020 15 K HA -0.380 3.989 4.320 0.081 0.000 0.212 15 K C 3.227 179.884 176.600 0.096 0.000 1.050 15 K CA 2.712 59.051 56.287 0.088 0.000 0.929 15 K CB -0.380 32.156 32.500 0.059 0.000 0.714 15 K HN -0.092 8.221 8.250 0.104 0.000 0.443 16 Q N -0.174 119.673 119.800 0.078 0.000 2.167 16 Q HA -0.228 4.143 4.340 0.053 0.000 0.202 16 Q C 2.402 178.452 176.000 0.083 0.000 0.970 16 Q CA 3.042 58.871 55.803 0.044 0.000 0.855 16 Q CB -0.318 28.402 28.738 -0.029 0.000 0.911 16 Q HN 0.292 8.408 8.270 0.071 0.196 0.438 17 Y N -0.522 119.797 120.300 0.032 0.000 2.274 17 Y HA -0.372 4.198 4.550 0.034 0.000 0.290 17 Y C 2.175 178.096 175.900 0.035 0.000 1.145 17 Y CA 4.118 62.236 58.100 0.031 0.000 1.203 17 Y CB -0.220 38.253 38.460 0.021 0.000 0.984 17 Y HN 0.594 8.796 8.280 0.249 0.228 0.533 18 R N -2.812 117.804 120.500 0.192 0.000 2.119 18 R HA -0.285 4.116 4.340 0.101 0.000 0.222 18 R C 2.029 178.387 176.300 0.096 0.000 1.088 18 R CA 3.077 59.245 56.100 0.113 0.000 0.984 18 R CB -0.260 30.086 30.300 0.076 0.000 0.884 18 R HN -0.420 7.787 8.270 0.182 0.173 0.447 19 E N 0.321 120.588 120.200 0.111 0.000 2.028 19 E HA -0.264 4.138 4.350 0.086 0.000 0.191 19 E C 2.112 178.833 176.600 0.202 0.000 0.988 19 E CA 2.806 59.286 56.400 0.133 0.000 0.799 19 E CB -0.109 29.679 29.700 0.148 0.000 0.755 19 E HN -0.755 7.534 8.360 0.118 0.142 0.447 20 A N -0.258 122.676 122.820 0.191 0.000 1.972 20 A HA -0.213 4.290 4.320 0.304 0.000 0.219 20 A C 1.810 179.505 177.584 0.186 0.000 1.169 20 A CA 2.753 54.913 52.037 0.205 0.000 0.635 20 A CB -0.690 18.371 19.000 0.100 0.000 0.810 20 A HN 0.432 8.562 8.150 0.146 0.107 0.446 21 L N -1.233 120.082 121.223 0.153 0.000 2.034 21 L HA -0.421 3.986 4.340 0.112 0.000 0.217 21 L C 1.789 178.699 176.870 0.066 0.000 1.077 21 L CA 3.471 58.374 54.840 0.105 0.000 0.769 21 L CB -0.211 41.894 42.059 0.077 0.000 0.890 21 L HN 0.231 8.444 8.230 0.167 0.117 0.435 22 E N -2.222 117.996 120.200 0.030 0.000 2.051 22 E HA -0.319 4.007 4.350 -0.040 0.000 0.189 22 E C 1.918 178.488 176.600 -0.050 0.000 0.979 22 E CA 2.622 58.986 56.400 -0.061 0.000 0.803 22 E CB -0.159 29.439 29.700 -0.171 0.000 0.761 22 E HN -0.599 7.664 8.360 0.048 0.126 0.451 23 Y N -1.859 118.451 120.300 0.017 0.000 2.165 23 Y HA -0.311 4.245 4.550 0.009 0.000 0.286 23 Y C 1.932 177.840 175.900 0.013 0.000 1.155 23 Y CA 2.946 61.053 58.100 0.012 0.000 1.164 23 Y CB 0.422 38.887 38.460 0.008 0.000 0.978 23 Y HN -0.702 7.648 8.280 0.116 0.000 0.513 24 V N -2.474 117.551 119.914 0.184 0.000 3.406 24 V HA -0.154 4.027 4.120 0.102 0.000 0.263 24 V C -0.427 175.711 176.094 0.073 0.000 1.172 24 V CA 1.067 63.433 62.300 0.111 0.000 1.140 24 V CB 0.273 32.155 31.823 0.099 0.000 0.784 24 V HN 0.100 8.408 8.190 0.198 0.000 0.467 25 K N -4.699 115.737 120.400 0.060 0.000 3.311 25 K HA -0.422 3.993 4.320 0.021 -0.083 0.270 25 K C -1.480 175.137 176.600 0.029 0.000 0.927 25 K CA 0.997 57.303 56.287 0.032 0.000 0.706 25 K CB -3.188 29.325 32.500 0.021 0.000 1.418 25 K HN -0.241 7.819 8.250 0.069 0.231 0.459 26 L N -0.731 120.512 121.223 0.034 0.000 2.476 26 L HA 0.519 4.870 4.340 0.019 0.000 0.269 26 L C -1.293 175.590 176.870 0.021 0.000 0.965 26 L CA -3.155 51.701 54.840 0.027 0.000 0.845 26 L CB 2.944 45.023 42.059 0.033 0.000 1.259 26 L HN -0.608 7.648 8.230 0.043 0.000 0.403 27 P HA -0.131 4.289 4.420 -0.001 0.000 0.220 27 P C 0.931 178.227 177.300 -0.007 0.000 1.148 27 P CA 2.085 65.185 63.100 -0.000 0.000 0.803 27 P CB 0.009 31.706 31.700 -0.005 0.000 0.782 28 V N -1.658 118.255 119.914 -0.001 0.000 2.380 28 V HA -0.408 3.701 4.120 -0.019 0.000 0.251 28 V C 2.449 178.537 176.094 -0.011 0.000 1.063 28 V CA 3.534 65.831 62.300 -0.006 0.000 1.055 28 V CB -0.809 31.017 31.823 0.005 0.000 0.657 28 V HN -0.102 8.066 8.190 0.006 0.026 0.455 29 L N -0.737 120.499 121.223 0.021 0.000 2.017 29 L HA -0.427 3.953 4.340 0.065 0.000 0.208 29 L C 1.714 178.548 176.870 -0.059 0.000 1.073 29 L CA 3.903 58.770 54.840 0.045 0.000 0.745 29 L CB -0.832 41.305 42.059 0.130 0.000 0.894 29 L HN -0.150 7.976 8.230 0.031 0.122 0.432 30 A N -1.968 120.830 122.820 -0.038 0.000 1.940 30 A HA -0.449 3.819 4.320 -0.087 0.000 0.219 30 A C 2.036 179.551 177.584 -0.115 0.000 1.176 30 A CA 3.240 55.234 52.037 -0.072 0.000 0.631 30 A CB -0.906 18.073 19.000 -0.034 0.000 0.814 30 A HN -0.197 7.951 8.150 -0.004 0.000 0.446 31 K N -1.431 118.913 120.400 -0.094 0.000 2.103 31 K HA -0.137 4.126 4.320 -0.095 0.000 0.204 31 K C 2.411 178.918 176.600 -0.155 0.000 1.052 31 K CA 2.682 58.908 56.287 -0.101 0.000 0.945 31 K CB -0.340 32.121 32.500 -0.065 0.000 0.722 31 K HN -0.205 7.877 8.250 -0.067 0.128 0.443 32 I N 0.243 120.698 120.570 -0.192 0.000 2.163 32 I HA -0.432 3.630 4.170 -0.181 0.000 0.240 32 I C 1.491 177.330 176.117 -0.464 0.000 1.081 32 I CA 4.180 65.326 61.300 -0.258 0.000 1.353 32 I CB 0.013 37.908 38.000 -0.176 0.000 1.054 32 I HN 0.060 8.045 8.210 -0.163 0.127 0.407 33 L N -1.871 118.912 121.223 -0.733 0.000 2.042 33 L HA -0.377 3.153 4.340 -1.351 0.000 0.210 33 L C 1.537 178.193 176.870 -0.357 0.000 1.076 33 L CA 3.974 58.289 54.840 -0.874 0.000 0.749 33 L CB -1.213 40.370 42.059 -0.793 0.000 0.893 33 L HN 0.349 8.112 8.230 -0.601 0.107 0.432 34 E N -0.318 119.739 120.200 -0.238 0.000 2.038 34 E HA -0.497 3.792 4.350 -0.101 0.000 0.195 34 E C 1.862 178.385 176.600 -0.128 0.000 1.000 34 E CA 3.569 59.888 56.400 -0.135 0.000 0.803 34 E CB -0.344 29.296 29.700 -0.101 0.000 0.750 34 E HN -0.281 7.932 8.360 -0.245 0.000 0.448 35 D N -0.807 119.497 120.400 -0.160 0.000 2.104 35 D HA -0.327 4.228 4.640 -0.143 0.000 0.194 35 D C 2.350 178.517 176.300 -0.222 0.000 0.994 35 D CA 3.531 57.423 54.000 -0.180 0.000 0.830 35 D CB 0.110 40.794 40.800 -0.194 0.000 0.959 35 D HN -0.295 7.970 8.370 -0.175 0.000 0.452 36 E N -0.795 119.287 120.200 -0.196 0.000 2.085 36 E HA -0.392 3.873 4.350 -0.141 0.000 0.194 36 E C 2.505 179.099 176.600 -0.009 0.000 0.994 36 E CA 2.809 59.145 56.400 -0.106 0.000 0.801 36 E CB -0.571 29.099 29.700 -0.049 0.000 0.743 36 E HN -0.107 8.120 8.360 -0.221 0.000 0.453 37 E N -0.740 119.444 120.200 -0.026 0.000 2.114 37 E HA -0.459 3.921 4.350 0.050 0.000 0.199 37 E C 2.256 178.900 176.600 0.073 0.000 1.008 37 E CA 3.490 59.905 56.400 0.025 0.000 0.810 37 E CB -0.451 29.246 29.700 -0.006 0.000 0.739 37 E HN 0.077 8.297 8.360 -0.085 0.089 0.456 38 K N -1.754 118.686 120.400 0.068 0.000 2.026 38 K HA -0.282 4.117 4.320 0.131 0.000 0.208 38 K C 2.544 179.311 176.600 0.278 0.000 1.048 38 K CA 2.625 58.998 56.287 0.143 0.000 0.929 38 K CB -0.321 32.246 32.500 0.112 0.000 0.713 38 K HN -0.549 7.696 8.250 0.007 0.009 0.439 39 H N -0.160 118.958 119.070 0.080 0.000 2.321 39 H HA -0.275 4.343 4.556 0.104 0.000 0.300 39 H C 2.791 178.215 175.328 0.159 0.000 1.087 39 H CA 2.572 58.677 56.048 0.095 0.000 1.319 39 H CB 0.313 30.095 29.762 0.033 0.000 1.379 39 H HN -0.622 7.700 8.280 0.214 0.086 0.501 40 I N -0.594 120.127 120.570 0.252 0.000 2.163 40 I HA -0.559 3.720 4.170 0.181 0.000 0.243 40 I C 1.497 177.719 176.117 0.174 0.000 1.085 40 I CA 4.437 65.847 61.300 0.184 0.000 1.347 40 I CB -0.132 37.950 38.000 0.136 0.000 1.044 40 I HN 0.385 8.734 8.210 0.231 0.000 0.408 41 E N 0.207 120.505 120.200 0.163 0.000 2.097 41 E HA -0.461 3.939 4.350 0.084 0.000 0.196 41 E C 2.087 178.771 176.600 0.141 0.000 1.000 41 E CA 3.270 59.745 56.400 0.125 0.000 0.804 41 E CB -0.153 29.613 29.700 0.111 0.000 0.740 41 E HN 0.163 8.507 8.360 0.160 0.113 0.454 42 W N -1.666 119.656 121.300 0.037 0.000 2.321 42 W HA -0.340 4.327 4.660 0.012 0.000 0.306 42 W C 1.905 178.431 176.519 0.011 0.000 1.217 42 W CA 3.720 61.073 57.345 0.014 0.000 1.257 42 W CB 0.119 29.571 29.460 -0.014 0.000 1.145 42 W HN -0.389 7.919 8.180 0.391 0.107 0.509 43 L N -2.906 118.480 121.223 0.271 0.000 2.044 43 L HA -0.360 4.075 4.340 0.159 0.000 0.205 43 L C 1.505 178.398 176.870 0.038 0.000 1.075 43 L CA 2.774 57.708 54.840 0.156 0.000 0.747 43 L CB -0.124 42.037 42.059 0.171 0.000 0.903 43 L HN -0.567 7.709 8.230 0.298 0.132 0.435 44 E N -2.802 117.425 120.200 0.044 0.000 2.335 44 E HA -0.107 4.249 4.350 0.010 0.000 0.191 44 E C -0.313 176.267 176.600 -0.034 0.000 1.150 44 E CA 1.387 57.795 56.400 0.012 0.000 1.001 44 E CB -0.233 29.487 29.700 0.033 0.000 1.127 44 E HN -0.163 8.176 8.360 0.085 0.072 0.462 45 T N -0.933 113.562 114.554 -0.098 0.000 3.602 45 T HA 0.062 4.350 4.350 -0.104 0.000 0.287 45 T C -0.897 173.662 174.700 -0.235 0.000 0.967 45 T CA 0.464 62.473 62.100 -0.151 0.000 1.111 45 T CB 2.166 70.939 68.868 -0.158 0.000 1.156 45 T HN -0.572 7.468 8.240 -0.115 0.132 0.470 46 I N 4.575 124.906 120.570 -0.398 0.000 7.063 46 I HA -0.402 3.265 4.170 -0.936 -0.059 0.126 46 I C 0.435 176.304 176.117 -0.413 0.000 1.739 46 I CA 1.049 62.042 61.300 -0.511 0.000 2.259 46 I CB -1.462 36.382 38.000 -0.261 0.000 3.408 46 I HN 0.203 8.047 8.210 -0.443 0.100 0.232 47 L N 1.150 122.082 121.223 -0.485 0.000 3.159 47 L HA -0.428 3.737 4.340 -0.292 0.000 0.370 47 L C 0.193 176.950 176.870 -0.188 0.000 1.458 47 L CA 1.531 56.198 54.840 -0.288 0.000 3.093 47 L CB -0.225 41.714 42.059 -0.200 0.000 1.152 47 L HN 0.538 8.357 8.230 -0.685 0.000 0.779 48 G N 0.000 108.704 108.800 -0.159 0.000 5.446 48 G HA2 0.000 nan 3.960 nan 0.000 0.244 48 G HA3 0.000 3.904 3.960 -0.093 0.000 0.244 48 G CA 0.000 45.036 45.100 -0.106 0.000 0.502 48 G HN 0.000 8.094 8.290 -0.176 0.090 0.925