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 1fi8_1_D DATA FIRST_RESID 95 DATA SEQUENCE KFVTAYLGDA GMLRYNSKLP IVVYTPDNVD VKYRVWKAEE KIDNAVVR 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 95 K HA 0.000 nan 4.320 nan 0.000 0.191 95 K C 0.000 176.699 176.600 0.165 0.000 0.988 95 K CA 0.000 56.348 56.287 0.102 0.000 0.838 95 K CB 0.000 32.538 32.500 0.063 0.000 1.064 96 F N 3.416 123.375 119.950 0.015 0.000 2.368 96 F HA 0.453 4.980 4.527 0.000 0.000 0.362 96 F C 0.668 176.483 175.800 0.026 0.000 1.137 96 F CA -1.182 56.830 58.000 0.019 0.000 1.161 96 F CB 0.814 39.825 39.000 0.018 0.000 1.265 96 F HN 0.501 nan 8.300 nan 0.000 0.530 97 V N 4.209 123.942 119.914 -0.302 0.000 2.356 97 V HA 0.353 4.473 4.120 0.001 0.000 0.258 97 V C 0.421 176.238 176.094 -0.462 0.000 1.065 97 V CA -0.222 61.911 62.300 -0.277 0.000 0.935 97 V CB -0.629 31.107 31.823 -0.145 0.000 1.061 97 V HN 0.769 nan 8.190 nan 0.000 0.484 98 T N 2.962 117.282 114.554 -0.389 0.000 2.882 98 T HA 0.758 5.109 4.350 0.001 0.000 0.287 98 T C 0.243 174.874 174.700 -0.115 0.000 1.014 98 T CA 0.026 61.945 62.100 -0.302 0.000 1.049 98 T CB 1.572 70.376 68.868 -0.108 0.000 1.001 98 T HN 1.471 nan 8.240 nan 0.000 0.525 99 A N 1.468 124.250 122.820 -0.065 0.000 2.303 99 A HA 0.540 4.861 4.320 0.001 0.000 0.317 99 A C -0.770 176.857 177.584 0.072 0.000 1.149 99 A CA -0.860 51.179 52.037 0.005 0.000 0.822 99 A CB 0.314 19.307 19.000 -0.012 0.000 1.131 99 A HN 0.901 nan 8.150 nan 0.000 0.493 100 Y N 2.848 123.137 120.300 -0.019 0.000 2.531 100 Y HA 0.339 4.889 4.550 0.001 0.000 0.347 100 Y C 0.482 176.379 175.900 -0.006 0.000 1.024 100 Y CA -0.508 57.588 58.100 -0.007 0.000 1.306 100 Y CB 0.331 38.786 38.460 -0.007 0.000 1.149 100 Y HN 0.524 nan 8.280 nan 0.000 0.527 101 L N 5.338 126.290 121.223 -0.453 0.000 2.354 101 L HA 0.273 4.613 4.340 0.001 0.000 0.212 101 L C 1.564 178.075 176.870 -0.599 0.000 1.091 101 L CA 0.508 55.111 54.840 -0.396 0.000 0.828 101 L CB -0.713 41.226 42.059 -0.200 0.000 0.973 101 L HN 0.980 nan 8.230 nan 0.000 0.461 102 G N 0.815 108.990 108.800 -1.041 0.000 2.498 102 G HA2 -0.288 3.673 3.960 0.001 0.000 0.245 102 G HA3 -0.288 3.673 3.960 0.001 0.000 0.245 102 G C 0.069 174.782 174.900 -0.311 0.000 1.204 102 G CA 0.139 44.802 45.100 -0.728 0.000 0.933 102 G HN 0.149 nan 8.290 nan 0.000 0.574 103 D N 0.845 121.135 120.400 -0.183 0.000 2.234 103 D HA 0.178 4.818 4.640 0.001 0.000 0.205 103 D C 2.618 178.844 176.300 -0.124 0.000 0.962 103 D CA 1.523 55.446 54.000 -0.129 0.000 0.855 103 D CB -0.516 40.234 40.800 -0.084 0.000 0.951 103 D HN 0.844 nan 8.370 nan 0.000 0.500 104 A N 0.740 123.483 122.820 -0.127 0.000 2.216 104 A HA 0.072 4.392 4.320 0.001 0.000 0.214 104 A C 2.143 179.670 177.584 -0.095 0.000 1.160 104 A CA 1.363 53.342 52.037 -0.098 0.000 0.725 104 A CB -0.562 18.385 19.000 -0.089 0.000 0.784 104 A HN 0.270 nan 8.150 nan 0.000 0.472 105 G N -1.884 106.842 108.800 -0.123 0.000 2.939 105 G HA2 0.289 4.250 3.960 0.001 0.000 0.210 105 G HA3 0.289 4.250 3.960 0.001 0.000 0.210 105 G C 0.501 175.356 174.900 -0.074 0.000 1.160 105 G CA -0.148 44.898 45.100 -0.091 0.000 0.770 105 G HN 0.324 nan 8.290 nan 0.000 0.543 106 M N 1.638 121.175 119.600 -0.105 0.000 2.066 106 M HA 0.468 4.948 4.480 0.001 0.000 0.340 106 M C -0.857 175.402 176.300 -0.068 0.000 1.053 106 M CA -0.127 55.104 55.300 -0.115 0.000 0.983 106 M CB 1.358 33.839 32.600 -0.198 0.000 1.520 106 M HN -0.121 nan 8.290 nan 0.000 0.428 107 L N 2.126 123.330 121.223 -0.032 0.000 2.334 107 L HA 0.620 4.960 4.340 0.001 0.000 0.270 107 L C 0.607 177.485 176.870 0.013 0.000 1.018 107 L CA -1.048 53.780 54.840 -0.020 0.000 0.811 107 L CB 1.640 43.680 42.059 -0.032 0.000 1.271 107 L HN 0.646 nan 8.230 nan 0.000 0.443 108 R N 0.704 121.212 120.500 0.013 0.000 2.543 108 R HA 0.043 4.383 4.340 0.001 0.000 0.277 108 R C -1.192 175.154 176.300 0.077 0.000 1.074 108 R CA -0.276 55.855 56.100 0.052 0.000 1.076 108 R CB 0.427 30.747 30.300 0.033 0.000 0.993 108 R HN 0.506 nan 8.270 nan 0.000 0.459 109 Y N 4.616 124.926 120.300 0.016 0.000 2.539 109 Y HA 0.125 4.675 4.550 0.001 0.000 0.352 109 Y C -0.735 175.170 175.900 0.009 0.000 1.004 109 Y CA -0.160 57.952 58.100 0.021 0.000 1.278 109 Y CB 0.206 38.692 38.460 0.044 0.000 1.136 109 Y HN 0.596 nan 8.280 nan 0.000 0.528 110 N N 2.902 121.562 118.700 -0.067 0.000 2.664 110 N HA 0.061 4.801 4.740 0.001 0.000 0.257 110 N C 0.239 175.691 175.510 -0.096 0.000 1.108 110 N CA 0.126 53.172 53.050 -0.008 0.000 0.822 110 N CB 0.794 39.273 38.487 -0.012 0.000 1.199 110 N HN 0.529 nan 8.380 nan 0.000 0.529 111 S N 2.092 117.769 115.700 -0.037 0.000 2.537 111 S HA -0.077 4.393 4.470 0.001 0.000 0.240 111 S C 1.277 175.859 174.600 -0.029 0.000 0.981 111 S CA 0.739 58.908 58.200 -0.053 0.000 0.948 111 S CB -0.111 63.128 63.200 0.066 0.000 0.759 111 S HN 0.505 nan 8.310 nan 0.000 0.531 112 K N 0.139 120.531 120.400 -0.012 0.000 2.439 112 K HA 0.285 4.606 4.320 0.001 0.000 0.197 112 K C 0.111 176.696 176.600 -0.025 0.000 1.041 112 K CA 0.461 56.742 56.287 -0.009 0.000 0.970 112 K CB -0.049 32.453 32.500 0.003 0.000 0.773 112 K HN 0.411 nan 8.250 nan 0.000 0.479 113 L N 0.971 122.166 121.223 -0.047 0.000 2.393 113 L HA 0.406 4.747 4.340 0.001 0.000 0.260 113 L C -2.435 174.385 176.870 -0.083 0.000 1.002 113 L CA -2.206 52.603 54.840 -0.052 0.000 0.818 113 L CB 2.293 44.327 42.059 -0.043 0.000 1.369 113 L HN -0.083 nan 8.230 nan 0.000 0.412 114 P HA 0.400 nan 4.420 nan 0.000 0.278 114 P C -1.098 176.134 177.300 -0.113 0.000 1.258 114 P CA -0.418 62.618 63.100 -0.105 0.000 0.811 114 P CB 1.537 33.187 31.700 -0.083 0.000 1.063 115 I N 0.886 121.366 120.570 -0.151 0.000 2.339 115 I HA 0.255 4.426 4.170 0.001 0.000 0.290 115 I C -0.150 175.891 176.117 -0.127 0.000 0.994 115 I CA -0.954 60.262 61.300 -0.140 0.000 1.191 115 I CB 1.705 39.590 38.000 -0.192 0.000 1.343 115 I HN -0.019 nan 8.210 nan 0.000 0.458 116 V N 7.300 127.161 119.914 -0.089 0.000 2.459 116 V HA 0.517 4.638 4.120 0.001 0.000 0.295 116 V C -0.172 175.861 176.094 -0.101 0.000 1.029 116 V CA -0.649 61.579 62.300 -0.119 0.000 0.874 116 V CB 2.021 33.796 31.823 -0.081 0.000 0.985 116 V HN 0.419 nan 8.190 nan 0.000 0.438 117 V N 4.636 124.434 119.914 -0.194 0.000 2.638 117 V HA 0.483 4.603 4.120 0.001 0.000 0.306 117 V C -1.383 174.579 176.094 -0.220 0.000 1.052 117 V CA -0.857 61.384 62.300 -0.098 0.000 0.885 117 V CB 1.851 33.652 31.823 -0.037 0.000 0.999 117 V HN 0.731 nan 8.190 nan 0.000 0.424 118 Y N 2.551 122.850 120.300 -0.001 0.000 2.328 118 Y HA 0.683 5.233 4.550 0.001 0.000 0.337 118 Y C 0.786 176.691 175.900 0.009 0.000 1.008 118 Y CA -0.516 57.586 58.100 0.003 0.000 1.129 118 Y CB 1.971 40.430 38.460 -0.001 0.000 1.185 118 Y HN 0.780 nan 8.280 nan 0.000 0.476 119 T N 0.956 115.579 114.554 0.115 0.000 2.903 119 T HA 0.630 4.981 4.350 0.001 0.000 0.299 119 T C -2.826 171.918 174.700 0.073 0.000 1.093 119 T CA -2.496 59.655 62.100 0.084 0.000 1.002 119 T CB 1.569 70.474 68.868 0.062 0.000 1.127 119 T HN 0.163 nan 8.240 nan 0.000 0.488 120 P HA 0.168 nan 4.420 nan 0.000 0.267 120 P C 0.596 177.924 177.300 0.046 0.000 1.201 120 P CA -0.194 62.935 63.100 0.048 0.000 0.775 120 P CB 0.364 32.086 31.700 0.037 0.000 0.854 121 D N 1.040 121.465 120.400 0.041 0.000 2.271 121 D HA -0.150 4.490 4.640 0.001 0.000 0.207 121 D C 0.857 177.181 176.300 0.039 0.000 0.983 121 D CA 1.347 55.369 54.000 0.037 0.000 0.878 121 D CB -0.226 40.593 40.800 0.031 0.000 0.920 121 D HN 0.519 nan 8.370 nan 0.000 0.479 122 N N -0.549 118.175 118.700 0.040 0.000 2.268 122 N HA 0.032 4.773 4.740 0.001 0.000 0.204 122 N C -0.496 175.048 175.510 0.057 0.000 1.124 122 N CA -0.120 52.956 53.050 0.044 0.000 0.838 122 N CB 0.544 39.052 38.487 0.034 0.000 0.994 122 N HN -0.163 nan 8.380 nan 0.000 0.489 123 V N 0.485 120.436 119.914 0.063 0.000 2.540 123 V HA 0.341 4.462 4.120 0.001 0.000 0.302 123 V C -0.820 175.341 176.094 0.111 0.000 1.035 123 V CA -0.855 61.493 62.300 0.080 0.000 0.873 123 V CB 1.701 33.557 31.823 0.056 0.000 0.992 123 V HN 0.104 nan 8.190 nan 0.000 0.428 124 D N 2.451 122.965 120.400 0.191 0.000 2.326 124 D HA 0.679 5.319 4.640 0.001 0.000 0.251 124 D C -0.730 175.721 176.300 0.252 0.000 1.023 124 D CA -0.252 53.871 54.000 0.205 0.000 0.966 124 D CB 2.346 43.281 40.800 0.226 0.000 1.156 124 D HN 0.251 nan 8.370 nan 0.000 0.494 125 V N 1.403 121.421 119.914 0.172 0.000 2.483 125 V HA 0.369 4.489 4.120 0.001 0.000 0.297 125 V C 0.059 176.250 176.094 0.163 0.000 1.027 125 V CA -0.690 61.716 62.300 0.177 0.000 0.855 125 V CB 1.663 33.548 31.823 0.105 0.000 0.995 125 V HN 0.343 nan 8.190 nan 0.000 0.424 126 K N 3.663 124.186 120.400 0.205 0.000 2.279 126 K HA 0.853 5.174 4.320 0.001 0.000 0.238 126 K C -1.589 175.183 176.600 0.288 0.000 1.084 126 K CA -0.958 55.416 56.287 0.145 0.000 0.885 126 K CB 2.769 35.255 32.500 -0.024 0.000 1.319 126 K HN 0.721 nan 8.250 nan 0.000 0.494 127 Y N -1.687 118.648 120.300 0.057 0.000 2.573 127 Y HA 0.413 4.963 4.550 0.001 0.000 0.328 127 Y C -1.676 174.281 175.900 0.094 0.000 1.170 127 Y CA -1.323 56.829 58.100 0.087 0.000 1.078 127 Y CB 0.982 39.479 38.460 0.062 0.000 1.341 127 Y HN 0.632 nan 8.280 nan 0.000 0.459 128 R N 2.082 122.714 120.500 0.219 0.000 2.795 128 R HA 0.903 5.244 4.340 0.001 0.000 0.275 128 R C -1.974 174.516 176.300 0.318 0.000 0.981 128 R CA -1.092 55.084 56.100 0.126 0.000 0.917 128 R CB 2.309 32.639 30.300 0.050 0.000 1.202 128 R HN 0.539 nan 8.270 nan 0.000 0.469 129 V N 1.584 121.635 119.914 0.229 0.000 2.644 129 V HA 0.357 4.477 4.120 0.001 0.000 0.295 129 V C -0.877 175.339 176.094 0.203 0.000 1.053 129 V CA -0.420 62.073 62.300 0.323 0.000 0.987 129 V CB 1.026 33.023 31.823 0.289 0.000 1.006 129 V HN 0.650 nan 8.190 nan 0.000 0.472 130 W N 3.066 124.427 121.300 0.103 0.000 2.532 130 W HA 0.624 5.284 4.660 0.000 0.000 0.321 130 W C -0.004 176.532 176.519 0.029 0.000 1.037 130 W CA -0.627 56.753 57.345 0.059 0.000 1.220 130 W CB 1.378 30.875 29.460 0.063 0.000 1.361 130 W HN 0.365 nan 8.180 nan 0.000 0.468 131 K N 2.368 122.863 120.400 0.159 0.000 2.270 131 K HA 0.801 5.121 4.320 0.001 0.000 0.255 131 K C -0.134 176.522 176.600 0.093 0.000 0.936 131 K CA -0.679 55.656 56.287 0.080 0.000 0.809 131 K CB 1.388 33.891 32.500 0.004 0.000 1.131 131 K HN 0.544 nan 8.250 nan 0.000 0.427 132 A N 3.414 126.277 122.820 0.072 0.000 2.407 132 A HA 0.167 4.488 4.320 0.001 0.000 0.248 132 A C -0.450 177.158 177.584 0.039 0.000 1.082 132 A CA -0.150 51.926 52.037 0.066 0.000 0.785 132 A CB 0.222 19.251 19.000 0.048 0.000 1.020 132 A HN 0.838 nan 8.150 nan 0.000 0.489 133 E N 0.651 120.876 120.200 0.040 0.000 2.319 133 E HA 0.385 4.736 4.350 0.001 0.000 0.268 133 E C 1.539 178.150 176.600 0.018 0.000 1.050 133 E CA 0.331 56.745 56.400 0.024 0.000 0.878 133 E CB 0.750 30.465 29.700 0.026 0.000 1.066 133 E HN 0.819 nan 8.360 nan 0.000 0.406 134 E N 2.545 122.751 120.200 0.010 0.000 2.023 134 E HA -0.164 4.187 4.350 0.001 0.000 0.196 134 E C 1.173 177.778 176.600 0.009 0.000 1.003 134 E CA 1.996 58.400 56.400 0.007 0.000 0.809 134 E CB -0.953 28.748 29.700 0.003 0.000 0.755 134 E HN 0.535 nan 8.360 nan 0.000 0.449 135 K N -0.027 120.379 120.400 0.010 0.000 2.469 135 K HA 0.501 4.821 4.320 0.001 0.000 0.274 135 K C 0.149 176.757 176.600 0.013 0.000 0.983 135 K CA 0.820 57.113 56.287 0.010 0.000 0.974 135 K CB -0.074 32.432 32.500 0.010 0.000 0.913 135 K HN 0.549 nan 8.250 nan 0.000 0.493 136 I N 3.086 123.663 120.570 0.012 0.000 2.560 136 I HA 0.153 4.324 4.170 0.001 0.000 0.278 136 I C -1.018 175.105 176.117 0.011 0.000 1.089 136 I CA -0.906 60.402 61.300 0.013 0.000 1.086 136 I CB 1.705 39.712 38.000 0.011 0.000 1.202 136 I HN 0.719 nan 8.210 nan 0.000 0.471 137 D N 4.560 124.967 120.400 0.012 0.000 2.423 137 D HA 0.345 4.985 4.640 0.001 0.000 0.255 137 D C -0.212 176.094 176.300 0.010 0.000 1.174 137 D CA -0.304 53.702 54.000 0.011 0.000 1.008 137 D CB 1.052 41.858 40.800 0.011 0.000 1.101 137 D HN 0.315 nan 8.370 nan 0.000 0.516 138 N N -0.675 118.030 118.700 0.009 0.000 2.443 138 N HA 0.525 5.265 4.740 0.001 0.000 0.293 138 N C -0.592 174.923 175.510 0.008 0.000 1.159 138 N CA -0.508 52.547 53.050 0.008 0.000 0.904 138 N CB 1.731 40.222 38.487 0.007 0.000 1.214 138 N HN 0.379 nan 8.380 nan 0.000 0.513 139 A N 0.514 123.339 122.820 0.008 0.000 2.286 139 A HA 0.539 4.860 4.320 0.001 0.000 0.286 139 A C -0.097 177.491 177.584 0.006 0.000 1.097 139 A CA -0.467 51.575 52.037 0.007 0.000 0.821 139 A CB 0.456 19.461 19.000 0.007 0.000 1.076 139 A HN 0.376 nan 8.150 nan 0.000 0.490 140 V N 1.543 121.461 119.914 0.006 0.000 2.532 140 V HA 0.309 4.430 4.120 0.001 0.000 0.295 140 V C -0.008 176.089 176.094 0.005 0.000 1.041 140 V CA -0.588 61.715 62.300 0.005 0.000 0.926 140 V CB 1.579 33.405 31.823 0.005 0.000 0.992 140 V HN 0.591 nan 8.190 nan 0.000 0.457 141 V N 6.901 126.817 119.914 0.004 0.000 2.427 141 V HA 0.583 4.704 4.120 0.001 0.000 0.268 141 V C 0.362 176.458 176.094 0.004 0.000 1.046 141 V CA -0.057 62.246 62.300 0.004 0.000 0.970 141 V CB -0.069 31.756 31.823 0.003 0.000 1.001 141 V HN 1.088 nan 8.190 nan 0.000 0.476 142 R N 0.000 120.502 120.500 0.004 0.000 2.786 142 R HA 0.000 4.340 4.340 0.001 0.000 0.208 142 R CA 0.000 56.102 56.100 0.003 0.000 0.921 142 R CB 0.000 30.302 30.300 0.004 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535