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 1fs1_1_A DATA FIRST_RESID 109 DATA SEQUENCE WDSLPDELLL GIFSCLCLPE LLKVSGVCKR WYRLASDESL W 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 109 W HA 0.000 nan 4.660 nan 0.000 0.303 109 W C 0.000 176.628 176.519 0.181 0.000 1.175 109 W CA 0.000 57.435 57.345 0.150 0.000 1.226 109 W CB 0.000 29.609 29.460 0.248 0.000 1.126 110 D N -0.931 119.580 120.400 0.185 0.000 2.453 110 D HA 0.017 4.657 4.640 0.000 0.000 0.256 110 D C 1.800 178.139 176.300 0.065 0.000 1.152 110 D CA 0.314 54.410 54.000 0.160 0.000 0.818 110 D CB 0.388 41.267 40.800 0.132 0.000 1.259 110 D HN 0.058 nan 8.370 nan 0.000 0.531 111 S N 0.079 115.773 115.700 -0.010 0.000 2.561 111 S HA 0.126 4.596 4.470 0.000 0.000 0.225 111 S C 0.722 175.287 174.600 -0.059 0.000 0.977 111 S CA 0.035 58.206 58.200 -0.049 0.000 0.926 111 S CB -0.143 62.999 63.200 -0.098 0.000 0.769 111 S HN 0.122 nan 8.310 nan 0.000 0.533 112 L N 2.709 123.903 121.223 -0.048 0.000 2.290 112 L HA 0.394 4.734 4.340 0.000 0.000 0.284 112 L C -2.266 174.592 176.870 -0.020 0.000 1.078 112 L CA -2.128 52.682 54.840 -0.051 0.000 0.815 112 L CB 0.655 42.692 42.059 -0.037 0.000 1.162 112 L HN 0.049 nan 8.230 nan 0.000 0.435 113 P HA 0.045 nan 4.420 nan 0.000 0.271 113 P C 0.022 177.298 177.300 -0.040 0.000 1.233 113 P CA -0.395 62.691 63.100 -0.023 0.000 0.789 113 P CB 0.634 32.318 31.700 -0.028 0.000 0.951 114 D N 0.696 121.081 120.400 -0.026 0.000 2.158 114 D HA -0.192 4.448 4.640 0.000 0.000 0.197 114 D C 1.492 177.733 176.300 -0.099 0.000 0.995 114 D CA 1.525 55.495 54.000 -0.049 0.000 0.846 114 D CB -0.260 40.536 40.800 -0.006 0.000 0.941 114 D HN 0.568 nan 8.370 nan 0.000 0.456 115 E N 0.313 120.470 120.200 -0.072 0.000 2.070 115 E HA -0.155 4.195 4.350 0.000 0.000 0.197 115 E C 2.400 178.928 176.600 -0.120 0.000 1.004 115 E CA 0.655 57.007 56.400 -0.080 0.000 0.805 115 E CB -0.180 29.488 29.700 -0.053 0.000 0.744 115 E HN 0.318 nan 8.360 nan 0.000 0.451 116 L N 0.625 121.777 121.223 -0.118 0.000 2.093 116 L HA -0.156 4.184 4.340 0.000 0.000 0.208 116 L C 2.506 179.234 176.870 -0.236 0.000 1.085 116 L CA 0.669 55.431 54.840 -0.131 0.000 0.755 116 L CB -0.387 41.620 42.059 -0.087 0.000 0.904 116 L HN 0.175 nan 8.230 nan 0.000 0.435 117 L N -0.340 120.687 121.223 -0.326 0.000 2.083 117 L HA -0.225 4.115 4.340 0.000 0.000 0.209 117 L C 2.477 178.715 176.870 -1.053 0.000 1.083 117 L CA 1.207 55.616 54.840 -0.719 0.000 0.752 117 L CB -0.386 41.280 42.059 -0.654 0.000 0.899 117 L HN 0.296 nan 8.230 nan 0.000 0.433 118 L N -0.755 120.136 121.223 -0.553 0.000 2.217 118 L HA -0.073 4.267 4.340 0.000 0.000 0.211 118 L C 2.625 179.346 176.870 -0.250 0.000 1.107 118 L CA 0.935 55.570 54.840 -0.342 0.000 0.783 118 L CB -0.975 40.997 42.059 -0.144 0.000 0.919 118 L HN 0.291 nan 8.230 nan 0.000 0.442 119 G N 0.555 109.214 108.800 -0.234 0.000 2.418 119 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 119 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 119 G C 1.584 176.396 174.900 -0.147 0.000 1.158 119 G CA 0.567 45.578 45.100 -0.148 0.000 0.771 119 G HN 0.238 nan 8.290 nan 0.000 0.545 120 I N -0.096 120.336 120.570 -0.230 0.000 2.142 120 I HA -0.119 4.051 4.170 0.000 0.000 0.240 120 I C 2.587 178.681 176.117 -0.037 0.000 1.078 120 I CA 1.079 62.286 61.300 -0.155 0.000 1.343 120 I CB -0.401 37.466 38.000 -0.221 0.000 1.046 120 I HN 0.158 nan 8.210 nan 0.000 0.405 121 F N 1.146 120.969 119.950 -0.211 0.000 2.161 121 F HA -0.248 4.279 4.527 0.000 0.000 0.300 121 F C 2.848 178.530 175.800 -0.196 0.000 1.089 121 F CA 0.947 58.808 58.000 -0.232 0.000 1.282 121 F CB -0.584 38.252 39.000 -0.273 0.000 1.010 121 F HN 0.216 nan 8.300 nan 0.000 0.485 122 S N -1.144 114.558 115.700 0.003 0.000 2.547 122 S HA -0.151 4.319 4.470 0.000 0.000 0.235 122 S C 1.535 176.097 174.600 -0.063 0.000 0.980 122 S CA 0.838 58.999 58.200 -0.064 0.000 0.941 122 S CB -1.162 61.995 63.200 -0.071 0.000 0.763 122 S HN 0.410 nan 8.310 nan 0.000 0.532 123 C N 1.022 120.298 119.300 -0.040 0.000 2.514 123 C HA 0.422 4.882 4.460 0.000 0.000 0.271 123 C C 1.158 176.119 174.990 -0.047 0.000 1.399 123 C CA -0.690 58.305 59.018 -0.039 0.000 1.765 123 C CB -1.340 26.385 27.740 -0.025 0.000 1.893 123 C HN 0.551 nan 8.230 nan 0.000 0.531 124 L N 0.386 121.575 121.223 -0.057 0.000 2.453 124 L HA 0.243 4.583 4.340 0.000 0.000 0.261 124 L C 0.174 176.978 176.870 -0.109 0.000 1.179 124 L CA -0.390 54.404 54.840 -0.076 0.000 0.813 124 L CB 0.127 42.131 42.059 -0.091 0.000 1.110 124 L HN 0.163 nan 8.230 nan 0.000 0.466 125 C N 1.857 121.100 119.300 -0.095 0.000 2.601 125 C HA 0.120 4.580 4.460 0.000 0.000 0.409 125 C C 2.146 177.048 174.990 -0.147 0.000 1.293 125 C CA -0.696 58.262 59.018 -0.100 0.000 2.101 125 C CB 0.195 27.898 27.740 -0.061 0.000 2.639 125 C HN 0.750 nan 8.230 nan 0.000 0.592 126 L N 3.841 124.948 121.223 -0.192 0.000 2.030 126 L HA -0.189 4.151 4.340 0.000 0.000 0.222 126 L C 0.084 176.866 176.870 -0.147 0.000 1.082 126 L CA 2.120 56.781 54.840 -0.298 0.000 0.785 126 L CB -1.855 40.067 42.059 -0.228 0.000 0.895 126 L HN 0.650 nan 8.230 nan 0.000 0.439 127 P HA -0.195 nan 4.420 nan 0.000 0.221 127 P C 1.156 178.451 177.300 -0.008 0.000 1.145 127 P CA 1.412 64.526 63.100 0.023 0.000 0.795 127 P CB 0.066 31.780 31.700 0.023 0.000 0.775 128 E N 0.213 120.381 120.200 -0.054 0.000 2.268 128 E HA -0.067 4.283 4.350 0.000 0.000 0.195 128 E C 2.022 178.569 176.600 -0.088 0.000 0.995 128 E CA 0.496 56.859 56.400 -0.061 0.000 0.836 128 E CB -1.081 28.575 29.700 -0.073 0.000 0.763 128 E HN 0.232 nan 8.360 nan 0.000 0.491 129 L N -0.111 121.041 121.223 -0.117 0.000 2.362 129 L HA -0.121 4.219 4.340 0.000 0.000 0.219 129 L C 2.014 178.855 176.870 -0.049 0.000 1.134 129 L CA 0.455 55.209 54.840 -0.142 0.000 0.807 129 L CB -0.350 41.610 42.059 -0.165 0.000 0.927 129 L HN 0.223 nan 8.230 nan 0.000 0.447 130 L N -0.458 120.772 121.223 0.012 0.000 2.083 130 L HA -0.204 4.136 4.340 0.000 0.000 0.209 130 L C 2.533 179.414 176.870 0.019 0.000 1.083 130 L CA 1.087 55.948 54.840 0.034 0.000 0.752 130 L CB -0.347 41.740 42.059 0.047 0.000 0.899 130 L HN 0.156 nan 8.230 nan 0.000 0.433 131 K N 0.008 120.408 120.400 -0.001 0.000 2.025 131 K HA -0.118 4.202 4.320 0.000 0.000 0.207 131 K C 1.996 178.615 176.600 0.032 0.000 1.049 131 K CA 1.490 57.784 56.287 0.012 0.000 0.933 131 K CB -0.763 31.739 32.500 0.004 0.000 0.714 131 K HN 0.278 nan 8.250 nan 0.000 0.438 132 V N -1.614 118.289 119.914 -0.020 0.000 2.490 132 V HA -0.184 3.936 4.120 0.000 0.000 0.250 132 V C 2.092 178.249 176.094 0.104 0.000 1.061 132 V CA 2.186 64.503 62.300 0.030 0.000 1.064 132 V CB -0.597 30.908 31.823 -0.530 0.000 0.670 132 V HN 0.244 nan 8.190 nan 0.000 0.461 133 S N 1.067 116.780 115.700 0.022 0.000 2.423 133 S HA 0.050 4.520 4.470 0.000 0.000 0.231 133 S C 1.801 176.544 174.600 0.238 0.000 1.014 133 S CA 1.346 59.592 58.200 0.076 0.000 0.965 133 S CB -0.690 62.482 63.200 -0.047 0.000 0.785 133 S HN 0.858 nan 8.310 nan 0.000 0.495 134 G N -0.040 108.854 108.800 0.157 0.000 3.042 134 G HA2 0.158 4.118 3.960 0.000 0.000 0.212 134 G HA3 0.158 4.118 3.960 0.000 0.000 0.212 134 G C 1.135 176.075 174.900 0.066 0.000 1.166 134 G CA 0.338 45.517 45.100 0.131 0.000 0.767 134 G HN 0.423 nan 8.290 nan 0.000 0.546 135 V N -0.371 119.576 119.914 0.057 0.000 2.273 135 V HA 0.100 4.220 4.120 0.000 0.000 0.242 135 V C 1.347 177.350 176.094 -0.152 0.000 1.035 135 V CA 1.062 63.297 62.300 -0.107 0.000 1.013 135 V CB -0.069 31.583 31.823 -0.286 0.000 0.652 135 V HN 0.410 nan 8.190 nan 0.000 0.452 136 C N -1.125 118.142 119.300 -0.054 0.000 3.090 136 C HA 0.508 4.968 4.460 0.000 0.000 0.305 136 C C 1.360 176.463 174.990 0.189 0.000 1.292 136 C CA -0.822 58.178 59.018 -0.030 0.000 1.482 136 C CB 1.731 29.297 27.740 -0.289 0.000 1.897 136 C HN 0.441 nan 8.230 nan 0.000 0.469 137 K N 1.287 121.775 120.400 0.146 0.000 2.097 137 K HA 0.027 4.347 4.320 0.000 0.000 0.205 137 K C 2.067 178.849 176.600 0.303 0.000 1.050 137 K CA 1.588 57.988 56.287 0.190 0.000 0.938 137 K CB -0.131 32.422 32.500 0.089 0.000 0.718 137 K HN 0.583 nan 8.250 nan 0.000 0.442 138 R N -0.811 119.877 120.500 0.313 0.000 2.081 138 R HA -0.120 4.220 4.340 0.000 0.000 0.235 138 R C 1.978 178.579 176.300 0.502 0.000 1.131 138 R CA 1.558 57.883 56.100 0.376 0.000 0.960 138 R CB -0.339 30.208 30.300 0.411 0.000 0.856 138 R HN 0.248 nan 8.270 nan 0.000 0.436 139 W N -0.038 121.399 121.300 0.228 0.000 2.358 139 W HA -0.163 4.497 4.660 -0.000 0.000 0.303 139 W C 2.167 178.754 176.519 0.114 0.000 1.208 139 W CA 0.521 57.994 57.345 0.214 0.000 1.274 139 W CB -1.052 28.480 29.460 0.120 0.000 1.138 139 W HN 0.122 nan 8.180 nan 0.000 0.515 140 Y N 1.325 121.793 120.300 0.281 0.000 2.145 140 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 140 Y C 2.438 178.428 175.900 0.150 0.000 1.145 140 Y CA 2.258 60.455 58.100 0.162 0.000 1.148 140 Y CB -0.555 37.976 38.460 0.119 0.000 0.981 140 Y HN -0.153 nan 8.280 nan 0.000 0.507 141 R N -0.072 120.648 120.500 0.366 0.000 2.073 141 R HA -0.137 4.203 4.340 0.000 0.000 0.234 141 R C 2.294 178.684 176.300 0.150 0.000 1.134 141 R CA 1.925 58.175 56.100 0.251 0.000 0.952 141 R CB -0.594 29.856 30.300 0.250 0.000 0.850 141 R HN 0.371 nan 8.270 nan 0.000 0.433 142 L N 0.151 121.490 121.223 0.193 0.000 2.156 142 L HA -0.025 4.315 4.340 0.000 0.000 0.208 142 L C 2.568 179.538 176.870 0.166 0.000 1.095 142 L CA 0.707 55.659 54.840 0.187 0.000 0.770 142 L CB -0.450 41.760 42.059 0.252 0.000 0.914 142 L HN 0.252 nan 8.230 nan 0.000 0.439 143 A N 0.042 122.905 122.820 0.072 0.000 2.019 143 A HA -0.175 4.145 4.320 0.000 0.000 0.219 143 A C 2.351 180.033 177.584 0.163 0.000 1.164 143 A CA 1.762 53.800 52.037 0.000 0.000 0.644 143 A CB -0.470 18.445 19.000 -0.141 0.000 0.805 143 A HN 0.502 nan 8.150 nan 0.000 0.449 144 S N -0.405 115.353 115.700 0.097 0.000 2.593 144 S HA 0.068 4.538 4.470 0.000 0.000 0.217 144 S C 0.324 175.052 174.600 0.212 0.000 0.966 144 S CA 0.140 58.427 58.200 0.145 0.000 0.914 144 S CB -0.463 62.698 63.200 -0.065 0.000 0.776 144 S HN 0.439 nan 8.310 nan 0.000 0.523 145 D N 2.736 123.262 120.400 0.209 0.000 2.533 145 D HA -0.029 4.611 4.640 0.000 0.000 0.236 145 D C 1.040 177.485 176.300 0.241 0.000 1.137 145 D CA 0.266 54.370 54.000 0.172 0.000 0.867 145 D CB 0.534 41.407 40.800 0.122 0.000 1.170 145 D HN 0.381 nan 8.370 nan 0.000 0.474 146 E N 2.049 122.346 120.200 0.162 0.000 2.233 146 E HA -0.267 4.083 4.350 0.000 0.000 0.199 146 E C 1.198 177.899 176.600 0.169 0.000 1.004 146 E CA 1.084 57.577 56.400 0.155 0.000 0.819 146 E CB 0.118 29.867 29.700 0.083 0.000 0.738 146 E HN 0.409 nan 8.360 nan 0.000 0.478 147 S N -0.669 115.105 115.700 0.123 0.000 2.558 147 S HA 0.069 4.539 4.470 0.000 0.000 0.217 147 S C 1.583 176.202 174.600 0.033 0.000 0.975 147 S CA -0.142 58.101 58.200 0.071 0.000 0.912 147 S CB 0.094 63.315 63.200 0.035 0.000 0.776 147 S HN 0.276 nan 8.310 nan 0.000 0.526 148 L N 0.359 121.596 121.223 0.023 0.000 2.592 148 L HA 0.330 4.670 4.340 0.000 0.000 0.227 148 L C 0.022 176.602 176.870 -0.482 0.000 1.127 148 L CA -0.305 54.395 54.840 -0.233 0.000 0.884 148 L CB 0.046 41.906 42.059 -0.331 0.000 1.065 148 L HN 0.373 nan 8.230 nan 0.000 0.457 149 W N 0.000 121.293 121.300 -0.011 0.000 0.000 149 W HA 0.000 4.660 4.660 0.000 0.000 0.000 149 W CA 0.000 57.337 57.345 -0.013 0.000 0.000 149 W CB 0.000 29.450 29.460 -0.017 0.000 0.000 149 W HN 0.000 nan 8.180 nan 0.000 0.000