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_F 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 0.000 176.696 176.600 0.161 0.000 0.988 95 K CA 0.000 56.347 56.287 0.101 0.000 0.838 95 K CB 0.000 32.537 32.500 0.061 0.000 1.064 96 F N 3.616 123.575 119.950 0.015 0.000 2.405 96 F HA 0.441 4.968 4.527 0.000 0.000 0.358 96 F C 0.715 176.531 175.800 0.026 0.000 1.151 96 F CA -1.086 56.925 58.000 0.019 0.000 1.161 96 F CB 0.776 39.787 39.000 0.018 0.000 1.245 96 F HN 0.496 nan 8.300 nan 0.000 0.545 97 V N 4.260 123.992 119.914 -0.305 0.000 2.356 97 V HA 0.350 4.470 4.120 0.000 0.000 0.258 97 V C 0.418 176.234 176.094 -0.464 0.000 1.065 97 V CA -0.224 61.909 62.300 -0.279 0.000 0.935 97 V CB -0.619 31.117 31.823 -0.146 0.000 1.061 97 V HN 0.771 nan 8.190 nan 0.000 0.484 98 T N 2.959 117.280 114.554 -0.387 0.000 2.882 98 T HA 0.760 5.110 4.350 0.000 0.000 0.287 98 T C 0.240 174.871 174.700 -0.114 0.000 1.014 98 T CA 0.024 61.944 62.100 -0.300 0.000 1.049 98 T CB 1.576 70.382 68.868 -0.104 0.000 1.001 98 T HN 1.471 nan 8.240 nan 0.000 0.525 99 A N 1.463 124.245 122.820 -0.064 0.000 2.303 99 A HA 0.541 4.861 4.320 0.000 0.000 0.317 99 A C -0.774 176.853 177.584 0.072 0.000 1.149 99 A CA -0.860 51.180 52.037 0.005 0.000 0.822 99 A CB 0.318 19.311 19.000 -0.012 0.000 1.131 99 A HN 0.901 nan 8.150 nan 0.000 0.493 100 Y N 2.867 123.156 120.300 -0.018 0.000 2.531 100 Y HA 0.340 4.890 4.550 0.000 0.000 0.347 100 Y C 0.476 176.372 175.900 -0.006 0.000 1.024 100 Y CA -0.519 57.577 58.100 -0.007 0.000 1.306 100 Y CB 0.328 38.783 38.460 -0.007 0.000 1.149 100 Y HN 0.523 nan 8.280 nan 0.000 0.527 101 L N 5.348 126.300 121.223 -0.452 0.000 2.416 101 L HA 0.274 4.614 4.340 0.000 0.000 0.216 101 L C 1.565 178.075 176.870 -0.599 0.000 1.098 101 L CA 0.499 55.101 54.840 -0.397 0.000 0.840 101 L CB -0.716 41.224 42.059 -0.199 0.000 0.981 101 L HN 0.979 nan 8.230 nan 0.000 0.462 102 G N 0.833 109.008 108.800 -1.042 0.000 2.498 102 G HA2 -0.289 3.671 3.960 0.000 0.000 0.245 102 G HA3 -0.289 3.671 3.960 0.000 0.000 0.245 102 G C 0.076 174.790 174.900 -0.309 0.000 1.204 102 G CA 0.143 44.808 45.100 -0.724 0.000 0.933 102 G HN 0.151 nan 8.290 nan 0.000 0.574 103 D N 0.832 121.122 120.400 -0.182 0.000 2.224 103 D HA 0.174 4.814 4.640 0.000 0.000 0.205 103 D C 2.621 178.847 176.300 -0.123 0.000 0.965 103 D CA 1.541 55.463 54.000 -0.129 0.000 0.852 103 D CB -0.527 40.222 40.800 -0.084 0.000 0.947 103 D HN 0.848 nan 8.370 nan 0.000 0.494 104 A N 0.736 123.480 122.820 -0.127 0.000 2.216 104 A HA 0.071 4.392 4.320 0.000 0.000 0.214 104 A C 2.148 179.674 177.584 -0.095 0.000 1.160 104 A CA 1.370 53.348 52.037 -0.097 0.000 0.725 104 A CB -0.567 18.379 19.000 -0.089 0.000 0.784 104 A HN 0.271 nan 8.150 nan 0.000 0.472 105 G N -1.888 106.839 108.800 -0.123 0.000 2.939 105 G HA2 0.284 4.244 3.960 0.000 0.000 0.210 105 G HA3 0.284 4.244 3.960 0.000 0.000 0.210 105 G C 0.511 175.366 174.900 -0.075 0.000 1.160 105 G CA -0.143 44.903 45.100 -0.091 0.000 0.770 105 G HN 0.325 nan 8.290 nan 0.000 0.543 106 M N 1.632 121.169 119.600 -0.106 0.000 2.066 106 M HA 0.469 4.949 4.480 0.000 0.000 0.340 106 M C -0.848 175.410 176.300 -0.069 0.000 1.053 106 M CA -0.125 55.105 55.300 -0.117 0.000 0.983 106 M CB 1.329 33.809 32.600 -0.199 0.000 1.520 106 M HN -0.119 nan 8.290 nan 0.000 0.428 107 L N 2.130 123.333 121.223 -0.033 0.000 2.334 107 L HA 0.620 4.960 4.340 0.000 0.000 0.270 107 L C 0.604 177.482 176.870 0.012 0.000 1.018 107 L CA -1.051 53.777 54.840 -0.020 0.000 0.811 107 L CB 1.653 43.693 42.059 -0.033 0.000 1.271 107 L HN 0.644 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 0.045 4.385 4.340 0.000 0.000 0.277 108 R C -1.205 175.141 176.300 0.077 0.000 1.074 108 R CA -0.274 55.857 56.100 0.052 0.000 1.076 108 R CB 0.431 30.750 30.300 0.033 0.000 0.993 108 R HN 0.506 nan 8.270 nan 0.000 0.459 109 Y N 4.609 124.919 120.300 0.016 0.000 2.539 109 Y HA 0.130 4.680 4.550 0.000 0.000 0.352 109 Y C -0.742 175.163 175.900 0.009 0.000 1.004 109 Y CA -0.176 57.937 58.100 0.021 0.000 1.278 109 Y CB 0.232 38.718 38.460 0.044 0.000 1.136 109 Y HN 0.599 nan 8.280 nan 0.000 0.528 110 N N 2.935 121.595 118.700 -0.066 0.000 2.664 110 N HA 0.062 4.802 4.740 0.000 0.000 0.257 110 N C 0.187 175.638 175.510 -0.098 0.000 1.108 110 N CA 0.113 53.158 53.050 -0.008 0.000 0.822 110 N CB 0.816 39.296 38.487 -0.012 0.000 1.199 110 N HN 0.529 nan 8.380 nan 0.000 0.529 111 S N 2.100 117.777 115.700 -0.039 0.000 2.537 111 S HA -0.064 4.406 4.470 0.000 0.000 0.240 111 S C 1.263 175.845 174.600 -0.030 0.000 0.981 111 S CA 0.707 58.873 58.200 -0.055 0.000 0.948 111 S CB -0.105 63.134 63.200 0.064 0.000 0.759 111 S HN 0.505 nan 8.310 nan 0.000 0.531 112 K N 0.149 120.541 120.400 -0.013 0.000 2.432 112 K HA 0.289 4.610 4.320 0.000 0.000 0.196 112 K C 0.093 176.678 176.600 -0.026 0.000 1.038 112 K CA 0.455 56.736 56.287 -0.010 0.000 0.986 112 K CB -0.040 32.461 32.500 0.003 0.000 0.782 112 K HN 0.410 nan 8.250 nan 0.000 0.485 113 L N 1.000 122.195 121.223 -0.047 0.000 2.434 113 L HA 0.405 4.746 4.340 0.000 0.000 0.260 113 L C -2.435 174.385 176.870 -0.083 0.000 0.983 113 L CA -2.197 52.612 54.840 -0.053 0.000 0.820 113 L CB 2.296 44.330 42.059 -0.043 0.000 1.361 113 L HN -0.082 nan 8.230 nan 0.000 0.410 114 P HA 0.401 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 -0.419 62.617 63.100 -0.106 0.000 0.811 114 P CB 1.545 33.195 31.700 -0.083 0.000 1.063 115 I N 0.844 121.324 120.570 -0.151 0.000 2.339 115 I HA 0.260 4.430 4.170 0.000 0.000 0.290 115 I C -0.171 175.869 176.117 -0.128 0.000 0.994 115 I CA -0.966 60.250 61.300 -0.140 0.000 1.191 115 I CB 1.738 39.623 38.000 -0.193 0.000 1.343 115 I HN -0.018 nan 8.210 nan 0.000 0.458 116 V N 7.289 127.149 119.914 -0.090 0.000 2.459 116 V HA 0.515 4.635 4.120 0.000 0.000 0.295 116 V C -0.181 175.849 176.094 -0.107 0.000 1.029 116 V CA -0.649 61.578 62.300 -0.122 0.000 0.874 116 V CB 2.028 33.800 31.823 -0.084 0.000 0.985 116 V HN 0.420 nan 8.190 nan 0.000 0.438 117 V N 4.663 124.457 119.914 -0.201 0.000 2.638 117 V HA 0.487 4.607 4.120 0.000 0.000 0.306 117 V C -1.379 174.576 176.094 -0.231 0.000 1.052 117 V CA -0.860 61.376 62.300 -0.105 0.000 0.885 117 V CB 1.875 33.675 31.823 -0.040 0.000 0.999 117 V HN 0.732 nan 8.190 nan 0.000 0.424 118 Y N 2.539 122.839 120.300 -0.001 0.000 2.335 118 Y HA 0.679 5.230 4.550 0.000 0.000 0.339 118 Y C 0.781 176.686 175.900 0.009 0.000 0.987 118 Y CA -0.516 57.586 58.100 0.003 0.000 1.140 118 Y CB 1.966 40.426 38.460 -0.001 0.000 1.173 118 Y HN 0.778 nan 8.280 nan 0.000 0.486 119 T N 0.966 115.589 114.554 0.114 0.000 2.903 119 T HA 0.631 4.981 4.350 0.000 0.000 0.299 119 T C -2.817 171.927 174.700 0.073 0.000 1.093 119 T CA -2.502 59.648 62.100 0.084 0.000 1.002 119 T CB 1.573 70.478 68.868 0.062 0.000 1.127 119 T HN 0.161 nan 8.240 nan 0.000 0.488 120 P HA 0.166 nan 4.420 nan 0.000 0.267 120 P C 0.597 177.925 177.300 0.046 0.000 1.201 120 P CA -0.191 62.938 63.100 0.048 0.000 0.775 120 P CB 0.364 32.087 31.700 0.037 0.000 0.854 121 D N 1.026 121.450 120.400 0.041 0.000 2.271 121 D HA -0.149 4.491 4.640 0.000 0.000 0.207 121 D C 0.860 177.183 176.300 0.039 0.000 0.983 121 D CA 1.341 55.363 54.000 0.037 0.000 0.878 121 D CB -0.224 40.595 40.800 0.031 0.000 0.920 121 D HN 0.518 nan 8.370 nan 0.000 0.479 122 N N -0.540 118.184 118.700 0.040 0.000 2.268 122 N HA 0.031 4.771 4.740 0.000 0.000 0.204 122 N C -0.488 175.056 175.510 0.057 0.000 1.124 122 N CA -0.116 52.961 53.050 0.044 0.000 0.838 122 N CB 0.538 39.045 38.487 0.034 0.000 0.994 122 N HN -0.162 nan 8.380 nan 0.000 0.489 123 V N 0.474 120.425 119.914 0.062 0.000 2.495 123 V HA 0.342 4.463 4.120 0.000 0.000 0.298 123 V C -0.818 175.343 176.094 0.111 0.000 1.031 123 V CA -0.857 61.491 62.300 0.080 0.000 0.871 123 V CB 1.705 33.562 31.823 0.056 0.000 0.988 123 V HN 0.102 nan 8.190 nan 0.000 0.432 124 D N 2.430 122.944 120.400 0.190 0.000 2.326 124 D HA 0.679 5.320 4.640 0.000 0.000 0.251 124 D C -0.734 175.717 176.300 0.252 0.000 1.023 124 D CA -0.252 53.872 54.000 0.205 0.000 0.966 124 D CB 2.346 43.282 40.800 0.227 0.000 1.156 124 D HN 0.251 nan 8.370 nan 0.000 0.494 125 V N 1.407 121.424 119.914 0.171 0.000 2.483 125 V HA 0.371 4.492 4.120 0.000 0.000 0.297 125 V C 0.049 176.240 176.094 0.162 0.000 1.027 125 V CA -0.691 61.715 62.300 0.177 0.000 0.855 125 V CB 1.666 33.551 31.823 0.104 0.000 0.995 125 V HN 0.341 nan 8.190 nan 0.000 0.424 126 K N 3.665 124.187 120.400 0.203 0.000 2.331 126 K HA 0.850 5.170 4.320 0.000 0.000 0.238 126 K C -1.598 175.173 176.600 0.284 0.000 1.058 126 K CA -0.954 55.419 56.287 0.143 0.000 0.871 126 K CB 2.792 35.276 32.500 -0.026 0.000 1.292 126 K HN 0.722 nan 8.250 nan 0.000 0.470 127 Y N -1.691 118.643 120.300 0.057 0.000 2.573 127 Y HA 0.424 4.974 4.550 0.000 0.000 0.328 127 Y C -1.655 174.301 175.900 0.095 0.000 1.170 127 Y CA -1.323 56.829 58.100 0.087 0.000 1.078 127 Y CB 1.012 39.509 38.460 0.062 0.000 1.341 127 Y HN 0.630 nan 8.280 nan 0.000 0.459 128 R N 2.058 122.688 120.500 0.217 0.000 2.795 128 R HA 0.900 5.241 4.340 0.000 0.000 0.275 128 R C -1.967 174.526 176.300 0.323 0.000 0.981 128 R CA -1.088 55.089 56.100 0.128 0.000 0.917 128 R CB 2.297 32.629 30.300 0.054 0.000 1.202 128 R HN 0.541 nan 8.270 nan 0.000 0.469 129 V N 1.584 121.639 119.914 0.234 0.000 2.644 129 V HA 0.354 4.474 4.120 0.000 0.000 0.295 129 V C -0.868 175.351 176.094 0.208 0.000 1.053 129 V CA -0.412 62.084 62.300 0.326 0.000 0.987 129 V CB 1.002 32.999 31.823 0.289 0.000 1.006 129 V HN 0.651 nan 8.190 nan 0.000 0.472 130 W N 3.037 124.398 121.300 0.102 0.000 2.532 130 W HA 0.623 5.283 4.660 0.000 0.000 0.321 130 W C -0.009 176.527 176.519 0.029 0.000 1.037 130 W CA -0.633 56.747 57.345 0.059 0.000 1.220 130 W CB 1.389 30.887 29.460 0.062 0.000 1.361 130 W HN 0.369 nan 8.180 nan 0.000 0.468 131 K N 2.362 122.856 120.400 0.158 0.000 2.270 131 K HA 0.804 5.124 4.320 0.000 0.000 0.255 131 K C -0.126 176.530 176.600 0.092 0.000 0.936 131 K CA -0.675 55.660 56.287 0.079 0.000 0.809 131 K CB 1.388 33.890 32.500 0.003 0.000 1.131 131 K HN 0.542 nan 8.250 nan 0.000 0.427 132 A N 3.394 126.257 122.820 0.072 0.000 2.407 132 A HA 0.170 4.490 4.320 0.000 0.000 0.248 132 A C -0.464 177.144 177.584 0.039 0.000 1.082 132 A CA -0.161 51.916 52.037 0.066 0.000 0.785 132 A CB 0.227 19.255 19.000 0.048 0.000 1.020 132 A HN 0.838 nan 8.150 nan 0.000 0.489 133 E N 0.654 120.878 120.200 0.040 0.000 2.313 133 E HA 0.386 4.736 4.350 0.000 0.000 0.272 133 E C 1.541 178.151 176.600 0.017 0.000 1.038 133 E CA 0.331 56.745 56.400 0.024 0.000 0.863 133 E CB 0.767 30.483 29.700 0.026 0.000 1.060 133 E HN 0.820 nan 8.360 nan 0.000 0.402 134 E N 2.584 122.790 120.200 0.009 0.000 2.033 134 E HA -0.171 4.179 4.350 0.000 0.000 0.199 134 E C 1.171 177.777 176.600 0.009 0.000 1.011 134 E CA 2.025 58.429 56.400 0.007 0.000 0.815 134 E CB -0.964 28.738 29.700 0.003 0.000 0.755 134 E HN 0.536 nan 8.360 nan 0.000 0.451 135 K N -0.022 120.384 120.400 0.010 0.000 2.469 135 K HA 0.505 4.825 4.320 0.000 0.000 0.274 135 K C 0.147 176.755 176.600 0.013 0.000 0.983 135 K CA 0.812 57.105 56.287 0.010 0.000 0.974 135 K CB -0.066 32.440 32.500 0.010 0.000 0.913 135 K HN 0.550 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 0.157 4.327 4.170 0.000 0.000 0.278 136 I C -1.018 175.106 176.117 0.011 0.000 1.089 136 I CA -0.910 60.397 61.300 0.013 0.000 1.086 136 I CB 1.727 39.733 38.000 0.011 0.000 1.202 136 I HN 0.719 nan 8.210 nan 0.000 0.471 137 D N 4.585 124.992 120.400 0.012 0.000 2.423 137 D HA 0.351 4.992 4.640 0.000 0.000 0.255 137 D C -0.225 176.081 176.300 0.010 0.000 1.174 137 D CA -0.316 53.690 54.000 0.010 0.000 1.008 137 D CB 1.053 41.860 40.800 0.011 0.000 1.101 137 D HN 0.316 nan 8.370 nan 0.000 0.516 138 N N -0.683 118.023 118.700 0.009 0.000 2.443 138 N HA 0.528 5.269 4.740 0.000 0.000 0.293 138 N C -0.597 174.918 175.510 0.008 0.000 1.159 138 N CA -0.507 52.547 53.050 0.008 0.000 0.904 138 N CB 1.745 40.236 38.487 0.007 0.000 1.214 138 N HN 0.379 nan 8.380 nan 0.000 0.513 139 A N 0.508 123.333 122.820 0.008 0.000 2.286 139 A HA 0.544 4.864 4.320 0.000 0.000 0.286 139 A C -0.111 177.477 177.584 0.006 0.000 1.097 139 A CA -0.463 51.578 52.037 0.008 0.000 0.821 139 A CB 0.460 19.464 19.000 0.007 0.000 1.076 139 A HN 0.375 nan 8.150 nan 0.000 0.490 140 V N 1.496 121.414 119.914 0.006 0.000 2.472 140 V HA 0.310 4.431 4.120 0.000 0.000 0.290 140 V C -0.019 176.078 176.094 0.005 0.000 1.037 140 V CA -0.590 61.713 62.300 0.005 0.000 0.908 140 V CB 1.577 33.403 31.823 0.005 0.000 0.985 140 V HN 0.592 nan 8.190 nan 0.000 0.454 141 V N 6.919 126.836 119.914 0.004 0.000 2.427 141 V HA 0.582 4.702 4.120 0.000 0.000 0.268 141 V C 0.365 176.461 176.094 0.004 0.000 1.046 141 V CA -0.050 62.253 62.300 0.004 0.000 0.970 141 V CB -0.073 31.752 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 0.000 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