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 1l8c_1_B DATA FIRST_RESID 99 DATA SEQUENCE SDLACRLLGQ SMDESGLPQL TSYDCEVNAP IQGSRNLLQG EELLRALDQV DATA SEQUENCE N 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 99 S HA 0.000 4.470 4.470 0.000 0.000 0.327 99 S C 0.000 174.600 174.600 -0.000 0.000 1.055 99 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 99 S CB 0.000 63.200 63.200 0.000 0.000 0.593 100 D N 1.260 121.660 120.400 -0.000 0.000 2.859 100 D HA 0.112 4.752 4.640 -0.000 0.000 0.223 100 D C -0.996 175.304 176.300 -0.000 0.000 1.218 100 D CA -0.627 53.373 54.000 -0.000 0.000 0.850 100 D CB 2.039 42.839 40.800 -0.000 0.000 1.656 100 D HN -0.373 7.997 8.370 -0.000 0.000 0.484 101 L N 1.766 122.988 121.223 -0.000 0.000 1.976 101 L HA -0.195 4.145 4.340 -0.001 0.000 0.209 101 L C 1.475 178.344 176.870 -0.001 0.000 1.071 101 L CA 2.533 57.372 54.840 -0.001 0.000 0.746 101 L CB 0.086 42.145 42.059 -0.001 0.000 0.890 101 L HN 0.104 8.333 8.230 -0.000 0.000 0.432 102 A N 0.046 122.866 122.820 -0.001 0.000 1.892 102 A HA -0.298 4.022 4.320 -0.001 0.000 0.218 102 A C 1.966 179.549 177.584 -0.001 0.000 1.188 102 A CA 2.829 54.865 52.037 -0.001 0.000 0.631 102 A CB -0.945 18.055 19.000 -0.001 0.000 0.822 102 A HN 0.111 8.326 8.150 -0.001 -0.066 0.447 103 C N -3.968 115.332 119.300 -0.000 0.000 2.485 103 C HA -0.187 4.273 4.460 -0.000 0.000 0.283 103 C C -0.470 174.520 174.990 -0.000 0.000 1.478 103 C CA 1.138 60.155 59.018 -0.000 0.000 1.741 103 C CB -0.991 26.749 27.740 -0.000 0.000 1.675 103 C HN -0.378 8.149 8.230 -0.000 -0.297 0.573 104 R N 2.347 122.847 120.500 -0.000 0.000 2.501 104 R HA -0.194 4.146 4.340 -0.000 0.000 0.319 104 R C -0.003 176.297 176.300 -0.000 0.000 0.913 104 R CA 0.202 56.302 56.100 -0.000 0.000 1.104 104 R CB -1.058 29.241 30.300 -0.001 0.000 0.901 104 R HN -0.740 7.341 8.270 -0.000 0.189 0.407 105 L N 0.632 121.855 121.223 -0.000 0.000 3.965 105 L HA -0.317 4.023 4.340 0.000 0.000 0.476 105 L C 1.248 178.118 176.870 0.000 0.000 1.201 105 L CA 0.228 55.068 54.840 0.000 0.000 0.710 105 L CB -2.295 39.764 42.059 0.000 0.000 1.509 105 L HN 0.385 8.615 8.230 -0.000 0.000 0.815 106 L N -0.279 120.944 121.223 0.000 0.000 2.127 106 L HA -0.349 3.991 4.340 0.000 0.000 0.211 106 L C 1.815 178.685 176.870 0.001 0.000 1.089 106 L CA 2.550 57.391 54.840 0.001 0.000 0.757 106 L CB -0.219 41.840 42.059 0.001 0.000 0.899 106 L HN -0.481 7.749 8.230 0.000 0.000 0.434 107 G N -2.814 105.987 108.800 0.001 0.000 2.545 107 G HA2 -0.567 3.393 3.960 0.001 0.000 0.222 107 G HA3 -0.567 3.393 3.960 0.001 0.000 0.222 107 G C 1.121 176.022 174.900 0.001 0.000 1.126 107 G CA 1.997 47.097 45.100 0.001 0.000 0.754 107 G HN 0.285 8.553 8.290 0.001 0.023 0.583 108 Q N 0.492 120.293 119.800 0.001 0.000 2.047 108 Q HA -0.380 3.961 4.340 0.001 0.000 0.211 108 Q C 1.940 177.941 176.000 0.001 0.000 1.005 108 Q CA 2.886 58.689 55.803 0.001 0.000 0.866 108 Q CB -0.115 28.623 28.738 0.001 0.000 0.938 108 Q HN -0.503 7.741 8.270 0.001 0.026 0.414 109 S N -3.431 112.269 115.700 0.001 0.000 2.441 109 S HA 0.014 4.486 4.470 0.002 0.000 0.224 109 S C 1.803 176.404 174.600 0.002 0.000 1.043 109 S CA 1.359 59.560 58.200 0.002 0.000 0.948 109 S CB 0.954 64.155 63.200 0.002 0.000 0.810 109 S HN -0.618 7.693 8.310 0.001 0.000 0.504 110 M N 2.488 122.089 119.600 0.002 0.000 2.202 110 M HA -0.315 4.167 4.480 0.002 0.000 0.262 110 M C 1.599 177.900 176.300 0.002 0.000 1.063 110 M CA 3.076 58.377 55.300 0.002 0.000 1.097 110 M CB -0.460 32.141 32.600 0.002 0.000 1.382 110 M HN 0.023 8.314 8.290 0.002 0.000 0.413 111 D N -0.358 120.043 120.400 0.002 0.000 2.190 111 D HA -0.248 4.394 4.640 0.002 0.000 0.200 111 D C 0.860 177.162 176.300 0.002 0.000 0.992 111 D CA 2.465 56.466 54.000 0.002 0.000 0.854 111 D CB 0.312 41.113 40.800 0.002 0.000 0.936 111 D HN -0.506 7.838 8.370 0.002 0.027 0.462 112 E N 0.524 120.725 120.200 0.003 0.000 1.795 112 E HA -0.108 4.244 4.350 0.003 0.000 0.261 112 E C 0.400 177.002 176.600 0.004 0.000 1.238 112 E CA 0.554 56.956 56.400 0.003 0.000 1.001 112 E CB -0.795 28.907 29.700 0.004 0.000 1.065 112 E HN -0.595 7.739 8.360 0.003 0.027 0.418 113 S N 3.256 118.958 115.700 0.003 0.000 1.637 113 S HA -0.424 4.048 4.470 0.003 0.000 0.232 113 S C -0.139 174.462 174.600 0.003 0.000 0.808 113 S CA 2.691 60.893 58.200 0.003 0.000 1.437 113 S CB -0.830 62.372 63.200 0.004 0.000 1.838 113 S HN 0.470 8.782 8.310 0.003 0.000 0.525 114 G N 1.238 110.040 108.800 0.003 0.000 3.400 114 G HA2 -0.169 3.909 3.960 0.003 0.000 0.111 114 G HA3 -0.169 3.792 3.960 0.003 0.000 0.111 114 G C -2.902 172.000 174.900 0.003 0.000 2.370 114 G CA -0.024 45.078 45.100 0.003 0.000 1.153 114 G HN -0.099 8.114 8.290 0.004 0.079 0.329 115 L N 1.574 122.799 121.223 0.004 0.000 2.349 115 L HA 0.484 4.827 4.340 0.005 0.000 0.278 115 L C -1.478 175.395 176.870 0.006 0.000 0.996 115 L CA -1.751 53.092 54.840 0.005 0.000 0.825 115 L CB 1.858 43.920 42.059 0.004 0.000 1.243 115 L HN -0.318 7.915 8.230 0.004 0.000 0.412 116 P HA 0.162 4.587 4.420 0.008 0.000 0.282 116 P C -1.643 175.663 177.300 0.010 0.000 1.287 116 P CA -0.532 62.573 63.100 0.009 0.000 0.792 116 P CB 0.843 32.549 31.700 0.010 0.000 1.163 117 Q N -0.596 119.211 119.800 0.012 0.000 2.769 117 Q HA 0.222 4.570 4.340 0.013 0.000 0.375 117 Q C -0.839 175.173 176.000 0.020 0.000 0.996 117 Q CA -0.474 55.338 55.803 0.014 0.000 1.042 117 Q CB -0.486 28.258 28.738 0.011 0.000 1.329 117 Q HN 0.325 8.603 8.270 0.013 0.000 0.427 118 L N 1.997 123.233 121.223 0.022 0.000 2.476 118 L HA -0.025 4.337 4.340 0.037 0.000 0.255 118 L C 0.441 177.333 176.870 0.036 0.000 1.218 118 L CA 0.625 55.483 54.840 0.030 0.000 0.819 118 L CB 0.718 42.791 42.059 0.023 0.000 1.119 118 L HN -0.274 7.911 8.230 0.017 0.055 0.485 119 T N -3.799 110.787 114.554 0.053 0.000 2.865 119 T HA 0.224 4.603 4.350 0.047 0.000 0.294 119 T C 0.432 175.173 174.700 0.069 0.000 1.119 119 T CA -1.931 60.208 62.100 0.064 0.000 1.007 119 T CB 2.800 71.720 68.868 0.086 0.000 1.225 119 T HN -0.509 7.766 8.240 0.059 0.000 0.515 120 S N 1.635 117.377 115.700 0.070 0.000 2.359 120 S HA -0.425 4.064 4.470 0.032 0.000 0.223 120 S C 1.583 176.225 174.600 0.069 0.000 1.039 120 S CA 2.829 61.064 58.200 0.058 0.000 1.042 120 S CB -0.590 62.645 63.200 0.058 0.000 0.915 120 S HN 0.461 8.811 8.310 0.067 0.000 0.439 121 Y N 2.537 122.837 120.300 -0.000 0.000 2.053 121 Y HA -0.491 4.059 4.550 -0.000 0.000 0.277 121 Y C 1.658 177.558 175.900 -0.000 0.000 1.159 121 Y CA 3.383 61.483 58.100 -0.000 0.000 1.125 121 Y CB -0.013 38.447 38.460 -0.000 0.000 0.969 121 Y HN -0.173 8.244 8.280 0.229 0.000 0.492 122 D N -1.798 118.694 120.400 0.153 0.000 2.106 122 D HA -0.356 4.318 4.640 0.057 0.000 0.191 122 D C 2.487 178.764 176.300 -0.038 0.000 0.997 122 D CA 3.642 57.680 54.000 0.062 0.000 0.834 122 D CB -0.461 40.398 40.800 0.099 0.000 0.956 122 D HN -0.535 7.995 8.370 0.265 0.000 0.448 123 C N -0.585 118.702 119.300 -0.021 0.000 2.432 123 C HA -0.399 4.045 4.460 -0.027 0.000 0.277 123 C C 2.116 177.066 174.990 -0.068 0.000 1.249 123 C CA 4.548 63.546 59.018 -0.032 0.000 1.725 123 C CB -0.915 26.819 27.740 -0.011 0.000 2.028 123 C HN 0.070 8.307 8.230 0.012 0.000 0.477 124 E N 0.369 120.511 120.200 -0.096 0.000 2.058 124 E HA -0.356 3.944 4.350 -0.083 0.000 0.194 124 E C 2.733 179.233 176.600 -0.168 0.000 0.997 124 E CA 2.994 59.320 56.400 -0.124 0.000 0.801 124 E CB -0.171 29.445 29.700 -0.140 0.000 0.746 124 E HN -0.007 8.303 8.360 -0.083 0.000 0.450 125 V N -1.420 118.336 119.914 -0.263 0.000 2.261 125 V HA -0.386 3.589 4.120 -0.242 0.000 0.246 125 V C 1.821 177.836 176.094 -0.131 0.000 1.047 125 V CA 3.692 65.839 62.300 -0.255 0.000 1.015 125 V CB -0.348 31.242 31.823 -0.387 0.000 0.642 125 V HN 0.008 8.001 8.190 -0.329 0.000 0.446 126 N N -0.849 117.793 118.700 -0.096 0.000 2.171 126 N HA -0.116 4.596 4.740 -0.047 0.000 0.184 126 N C -0.214 175.269 175.510 -0.044 0.000 1.021 126 N CA 2.155 55.173 53.050 -0.054 0.000 0.854 126 N CB 0.991 39.458 38.487 -0.034 0.000 0.994 126 N HN -0.239 8.076 8.380 -0.108 0.000 0.426 127 A N -0.427 122.365 122.820 -0.046 0.000 3.030 127 A HA 0.380 4.681 4.320 -0.032 0.000 0.335 127 A C -2.518 175.042 177.584 -0.040 0.000 1.089 127 A CA -2.191 49.825 52.037 -0.036 0.000 0.807 127 A CB 0.106 19.091 19.000 -0.025 0.000 1.099 127 A HN -0.241 7.875 8.150 -0.056 0.000 0.474 128 P HA -0.079 4.403 4.420 -0.053 -0.094 0.265 128 P C -1.098 176.183 177.300 -0.031 0.000 1.193 128 P CA -0.270 62.803 63.100 -0.044 0.000 0.765 128 P CB 0.526 32.200 31.700 -0.044 0.000 0.823 129 I N 2.499 123.052 120.570 -0.028 0.000 2.668 129 I HA -0.182 3.978 4.170 -0.018 0.000 0.285 129 I C -0.135 175.971 176.117 -0.017 0.000 1.168 129 I CA 0.435 61.724 61.300 -0.020 0.000 1.424 129 I CB 0.141 38.131 38.000 -0.017 0.000 1.377 129 I HN -0.022 8.168 8.210 -0.033 0.000 0.560 130 Q N 6.802 126.594 119.800 -0.014 0.000 2.315 130 Q HA -0.185 4.147 4.340 -0.013 0.000 0.289 130 Q C 1.243 177.236 176.000 -0.010 0.000 1.044 130 Q CA 1.133 56.929 55.803 -0.012 0.000 0.920 130 Q CB 0.645 29.377 28.738 -0.010 0.000 1.214 130 Q HN -0.040 8.222 8.270 -0.013 0.000 0.392 131 G N 5.994 114.788 108.800 -0.010 0.000 4.951 131 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.295 131 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.295 131 G C -0.651 174.243 174.900 -0.009 0.000 1.540 131 G CA 0.012 45.107 45.100 -0.008 0.000 1.044 131 G HN 0.547 8.831 8.290 -0.010 0.000 0.731 132 S N 1.441 117.135 115.700 -0.009 0.000 2.548 132 S HA 0.190 4.654 4.470 -0.010 0.000 0.276 132 S C -0.793 173.801 174.600 -0.010 0.000 1.129 132 S CA -0.503 57.691 58.200 -0.009 0.000 0.931 132 S CB 2.210 65.407 63.200 -0.006 0.000 1.068 132 S HN -0.315 7.990 8.310 -0.008 0.000 0.480 133 R N 2.228 122.721 120.500 -0.012 0.000 2.537 133 R HA -0.052 4.279 4.340 -0.015 0.000 0.280 133 R C -1.139 175.156 176.300 -0.008 0.000 1.058 133 R CA 0.281 56.373 56.100 -0.013 0.000 1.057 133 R CB 0.325 30.613 30.300 -0.020 0.000 0.973 133 R HN 0.281 8.543 8.270 -0.013 0.000 0.438 134 N N 1.433 120.129 118.700 -0.007 0.000 3.418 134 N HA 0.192 4.932 4.740 -0.001 0.000 0.316 134 N C -1.875 173.634 175.510 -0.002 0.000 1.601 134 N CA -0.646 52.402 53.050 -0.003 0.000 0.805 134 N CB 2.101 40.586 38.487 -0.003 0.000 1.873 134 N HN 0.062 8.437 8.380 -0.009 0.000 0.615 135 L N 1.663 122.886 121.223 0.000 0.000 2.529 135 L HA 0.196 4.537 4.340 0.001 0.000 0.258 135 L C -1.576 175.295 176.870 0.001 0.000 1.032 135 L CA -0.247 54.594 54.840 0.002 0.000 0.899 135 L CB 1.381 43.443 42.059 0.005 0.000 1.174 135 L HN 0.223 8.453 8.230 0.001 0.000 0.458 136 L N 3.731 124.954 121.223 0.000 0.000 2.584 136 L HA -0.044 4.296 4.340 0.000 0.000 0.272 136 L C -0.408 176.462 176.870 0.001 0.000 1.195 136 L CA 1.262 56.102 54.840 0.000 0.000 0.920 136 L CB -0.515 41.544 42.059 -0.001 0.000 1.173 136 L HN -0.043 8.186 8.230 -0.001 0.000 0.489 137 Q N 4.295 124.095 119.800 0.001 0.000 2.511 137 Q HA 0.148 4.490 4.340 0.002 0.000 0.289 137 Q C -0.865 175.136 176.000 0.002 0.000 1.021 137 Q CA -1.392 54.413 55.803 0.002 0.000 0.785 137 Q CB 2.754 31.493 28.738 0.003 0.000 1.472 137 Q HN -0.169 8.102 8.270 0.001 0.000 0.411 138 G N 0.779 109.580 108.800 0.002 0.000 2.574 138 G HA2 -0.404 3.557 3.960 0.002 0.000 0.286 138 G HA3 -0.404 3.557 3.960 0.002 0.000 0.286 138 G C 0.635 175.536 174.900 0.001 0.000 1.212 138 G CA 0.316 45.417 45.100 0.002 0.000 0.979 138 G HN 0.216 8.507 8.290 0.002 0.000 0.557 139 E N 3.102 123.303 120.200 0.001 0.000 2.114 139 E HA -0.374 3.977 4.350 0.001 0.000 0.199 139 E C 1.874 178.474 176.600 0.001 0.000 1.008 139 E CA 2.990 59.391 56.400 0.001 0.000 0.810 139 E CB -0.175 29.526 29.700 0.001 0.000 0.739 139 E HN 0.361 8.721 8.360 0.001 0.000 0.456 140 E N -1.025 119.175 120.200 0.000 0.000 2.171 140 E HA -0.294 4.056 4.350 0.000 0.000 0.197 140 E C 2.502 179.102 176.600 0.000 0.000 0.997 140 E CA 2.632 59.032 56.400 0.000 0.000 0.810 140 E CB -0.690 29.010 29.700 0.000 0.000 0.738 140 E HN -0.179 8.167 8.360 0.001 0.014 0.467 141 L N -0.991 120.232 121.223 0.000 0.000 1.955 141 L HA -0.383 3.957 4.340 0.000 0.000 0.213 141 L C 1.755 178.626 176.870 0.000 0.000 1.072 141 L CA 3.482 58.322 54.840 0.000 0.000 0.755 141 L CB -0.643 41.416 42.059 0.001 0.000 0.888 141 L HN -0.307 7.787 8.230 0.001 0.137 0.432 142 L N -3.159 118.064 121.223 0.000 0.000 2.042 142 L HA -0.466 3.874 4.340 0.000 0.000 0.210 142 L C 2.659 179.529 176.870 0.000 0.000 1.076 142 L CA 2.921 57.761 54.840 0.000 0.000 0.749 142 L CB -0.950 41.109 42.059 0.001 0.000 0.893 142 L HN -0.684 7.547 8.230 0.001 0.000 0.432 143 R N -1.718 118.782 120.500 0.000 0.000 2.083 143 R HA -0.422 3.918 4.340 -0.000 0.000 0.237 143 R C 2.351 178.651 176.300 -0.000 0.000 1.137 143 R CA 3.474 59.574 56.100 -0.000 0.000 0.951 143 R CB -0.452 29.848 30.300 -0.000 0.000 0.851 143 R HN -0.231 8.040 8.270 0.000 0.000 0.434 144 A N -0.724 122.096 122.820 -0.001 0.000 1.877 144 A HA -0.161 4.299 4.320 -0.001 -0.141 0.216 144 A C 2.362 179.945 177.584 -0.001 0.000 1.186 144 A CA 2.582 54.618 52.037 -0.001 0.000 0.620 144 A CB -0.371 18.628 19.000 -0.001 0.000 0.822 144 A HN -0.141 8.009 8.150 -0.000 0.000 0.443 145 L N -3.285 117.937 121.223 -0.000 0.000 2.131 145 L HA -0.372 3.967 4.340 -0.001 0.000 0.210 145 L C 2.631 179.501 176.870 -0.000 0.000 1.092 145 L CA 2.488 57.328 54.840 -0.000 0.000 0.759 145 L CB -0.523 41.536 42.059 -0.000 0.000 0.903 145 L HN 0.106 8.336 8.230 -0.000 0.000 0.435 146 D N -0.449 119.951 120.400 -0.000 0.000 2.144 146 D HA -0.269 4.371 4.640 -0.000 0.000 0.200 146 D C 1.887 178.187 176.300 -0.001 0.000 0.978 146 D CA 3.459 57.459 54.000 -0.000 0.000 0.833 146 D CB 0.202 41.002 40.800 -0.000 0.000 0.961 146 D HN -0.032 8.225 8.370 -0.000 0.113 0.470 147 Q N -0.795 119.004 119.800 -0.001 0.000 2.368 147 Q HA -0.259 4.081 4.340 -0.001 0.000 0.210 147 Q C 1.168 177.168 176.000 -0.001 0.000 0.982 147 Q CA 2.652 58.455 55.803 -0.001 0.000 0.884 147 Q CB -0.489 28.249 28.738 -0.001 0.000 0.933 147 Q HN -0.549 7.721 8.270 -0.001 0.000 0.460 148 V N 0.378 120.291 119.914 -0.001 0.000 2.407 148 V HA -0.329 3.790 4.120 -0.001 0.000 0.248 148 V C 1.212 177.306 176.094 -0.001 0.000 1.055 148 V CA 1.391 63.690 62.300 -0.001 0.000 1.049 148 V CB -0.163 31.659 31.823 -0.001 0.000 0.662 148 V HN -0.326 7.791 8.190 -0.001 0.073 0.455 149 N N 0.000 118.700 118.700 -0.001 0.000 1.763 149 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 149 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 149 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 149 N HN 0.000 8.357 8.380 -0.001 0.023 0.667