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 1ldk_1_E DATA FIRST_RESID 3109 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 3109 W HA 0.000 nan 4.660 nan 0.000 0.303 3109 W C 0.000 176.567 176.519 0.081 0.000 1.175 3109 W CA 0.000 57.433 57.345 0.147 0.000 1.226 3109 W CB 0.000 29.538 29.460 0.130 0.000 1.126 3110 D N 1.282 121.887 120.400 0.343 0.000 2.472 3110 D HA -0.383 4.257 4.640 0.000 0.000 0.194 3110 D C 1.839 178.125 176.300 -0.024 0.000 1.023 3110 D CA 4.545 58.639 54.000 0.157 0.000 0.869 3110 D CB -1.492 39.448 40.800 0.233 0.000 0.997 3110 D HN 0.826 nan 8.370 nan 0.000 0.463 3111 S N -0.586 115.018 115.700 -0.159 0.000 2.365 3111 S HA -0.039 4.431 4.470 0.000 0.000 0.225 3111 S C 1.094 175.564 174.600 -0.216 0.000 1.039 3111 S CA 1.123 59.203 58.200 -0.201 0.000 1.033 3111 S CB -0.504 62.525 63.200 -0.286 0.000 0.887 3111 S HN 0.641 nan 8.310 nan 0.000 0.447 3112 L N 3.847 124.885 121.223 -0.310 0.000 2.418 3112 L HA 0.432 4.772 4.340 0.000 0.000 0.274 3112 L C -2.240 174.540 176.870 -0.151 0.000 1.135 3112 L CA -1.970 52.724 54.840 -0.244 0.000 0.870 3112 L CB 0.340 42.221 42.059 -0.297 0.000 1.154 3112 L HN 0.054 nan 8.230 nan 0.000 0.462 3113 P HA 0.109 nan 4.420 nan 0.000 0.282 3113 P C -0.272 176.944 177.300 -0.139 0.000 1.286 3113 P CA -0.160 62.873 63.100 -0.110 0.000 0.777 3113 P CB 0.652 32.293 31.700 -0.099 0.000 1.184 3114 D N -1.057 119.271 120.400 -0.120 0.000 2.197 3114 D HA -0.086 4.554 4.640 0.000 0.000 0.212 3114 D C 1.696 177.901 176.300 -0.159 0.000 0.963 3114 D CA 1.100 55.014 54.000 -0.144 0.000 0.864 3114 D CB -0.261 40.485 40.800 -0.091 0.000 1.009 3114 D HN 0.416 nan 8.370 nan 0.000 0.479 3115 E N 0.971 121.100 120.200 -0.118 0.000 2.033 3115 E HA -0.178 4.172 4.350 0.000 0.000 0.199 3115 E C 2.135 178.650 176.600 -0.143 0.000 1.011 3115 E CA 0.836 57.170 56.400 -0.110 0.000 0.815 3115 E CB -0.739 28.913 29.700 -0.080 0.000 0.755 3115 E HN 0.217 nan 8.360 nan 0.000 0.451 3116 L N 0.377 121.511 121.223 -0.148 0.000 1.943 3116 L HA -0.189 4.151 4.340 0.000 0.000 0.215 3116 L C 2.696 179.420 176.870 -0.244 0.000 1.074 3116 L CA 1.586 56.325 54.840 -0.167 0.000 0.759 3116 L CB -0.633 41.333 42.059 -0.156 0.000 0.888 3116 L HN 0.191 nan 8.230 nan 0.000 0.433 3117 L N -0.154 120.882 121.223 -0.312 0.000 2.089 3117 L HA -0.261 4.079 4.340 0.000 0.000 0.213 3117 L C 2.332 178.769 176.870 -0.723 0.000 1.079 3117 L CA 1.317 55.849 54.840 -0.513 0.000 0.758 3117 L CB -0.179 41.558 42.059 -0.537 0.000 0.891 3117 L HN 0.259 nan 8.230 nan 0.000 0.433 3118 L N -0.030 120.891 121.223 -0.504 0.000 2.622 3118 L HA 0.070 4.410 4.340 0.000 0.000 0.233 3118 L C 1.879 178.599 176.870 -0.250 0.000 1.156 3118 L CA 1.428 56.027 54.840 -0.402 0.000 0.866 3118 L CB -0.563 41.366 42.059 -0.217 0.000 0.980 3118 L HN 0.220 nan 8.230 nan 0.000 0.448 3119 G N -0.814 107.842 108.800 -0.241 0.000 2.545 3119 G HA2 -0.032 3.928 3.960 0.000 0.000 0.212 3119 G HA3 -0.032 3.928 3.960 0.000 0.000 0.212 3119 G C 1.471 176.306 174.900 -0.110 0.000 1.144 3119 G CA 0.545 45.560 45.100 -0.141 0.000 0.813 3119 G HN 0.429 nan 8.290 nan 0.000 0.531 3120 I N 0.372 120.846 120.570 -0.161 0.000 2.142 3120 I HA -0.107 4.063 4.170 0.000 0.000 0.240 3120 I C 2.179 178.364 176.117 0.115 0.000 1.078 3120 I CA 1.054 62.327 61.300 -0.045 0.000 1.343 3120 I CB -0.469 37.484 38.000 -0.078 0.000 1.046 3120 I HN 0.078 nan 8.210 nan 0.000 0.405 3121 F N 0.734 120.586 119.950 -0.162 0.000 2.605 3121 F HA -0.134 4.393 4.527 0.000 0.000 0.296 3121 F C 2.175 177.883 175.800 -0.154 0.000 1.146 3121 F CA -0.078 57.824 58.000 -0.163 0.000 1.478 3121 F CB -0.385 38.497 39.000 -0.197 0.000 1.107 3121 F HN 0.115 nan 8.300 nan 0.000 0.600 3122 S N -1.290 114.436 115.700 0.043 0.000 2.503 3122 S HA -0.026 4.444 4.470 0.000 0.000 0.217 3122 S C 1.173 175.748 174.600 -0.042 0.000 0.999 3122 S CA 0.148 58.328 58.200 -0.033 0.000 0.914 3122 S CB 0.015 63.188 63.200 -0.046 0.000 0.782 3122 S HN 0.382 nan 8.310 nan 0.000 0.520 3123 C N 2.385 121.676 119.300 -0.016 0.000 2.589 3123 C HA 0.492 4.952 4.460 0.000 0.000 0.307 3123 C C 0.285 175.261 174.990 -0.023 0.000 1.328 3123 C CA -0.788 58.218 59.018 -0.020 0.000 1.742 3123 C CB -1.816 25.920 27.740 -0.005 0.000 2.037 3123 C HN 0.401 nan 8.230 nan 0.000 0.592 3124 L N 0.106 121.302 121.223 -0.045 0.000 2.329 3124 L HA 0.401 4.741 4.340 0.000 0.000 0.279 3124 L C -0.160 176.648 176.870 -0.103 0.000 1.014 3124 L CA -0.366 54.436 54.840 -0.062 0.000 0.814 3124 L CB 0.893 42.906 42.059 -0.077 0.000 1.257 3124 L HN 0.087 nan 8.230 nan 0.000 0.424 3125 C N 3.530 122.784 119.300 -0.077 0.000 2.651 3125 C HA 0.041 4.501 4.460 0.000 0.000 0.410 3125 C C 2.025 176.947 174.990 -0.113 0.000 1.372 3125 C CA -0.715 58.255 59.018 -0.080 0.000 1.707 3125 C CB -0.573 27.145 27.740 -0.036 0.000 2.501 3125 C HN 0.729 nan 8.230 nan 0.000 0.598 3126 L N 6.298 127.410 121.223 -0.186 0.000 2.125 3126 L HA -0.273 4.067 4.340 0.000 0.000 0.234 3126 L C 0.241 177.104 176.870 -0.012 0.000 1.110 3126 L CA 2.642 57.312 54.840 -0.283 0.000 0.832 3126 L CB -2.207 39.791 42.059 -0.101 0.000 0.922 3126 L HN 0.547 nan 8.230 nan 0.000 0.449 3127 P HA -0.219 nan 4.420 nan 0.000 0.216 3127 P C 1.380 178.708 177.300 0.047 0.000 1.150 3127 P CA 1.790 64.948 63.100 0.096 0.000 0.843 3127 P CB -0.052 31.686 31.700 0.062 0.000 0.787 3128 E N -0.032 120.165 120.200 -0.004 0.000 2.118 3128 E HA -0.131 4.219 4.350 0.000 0.000 0.195 3128 E C 2.187 178.760 176.600 -0.045 0.000 0.992 3128 E CA 0.765 57.148 56.400 -0.027 0.000 0.804 3128 E CB -0.570 29.103 29.700 -0.046 0.000 0.741 3128 E HN 0.296 nan 8.360 nan 0.000 0.458 3129 L N 0.816 122.001 121.223 -0.065 0.000 2.450 3129 L HA -0.202 4.138 4.340 0.000 0.000 0.225 3129 L C 2.239 179.116 176.870 0.013 0.000 1.145 3129 L CA 0.529 55.326 54.840 -0.073 0.000 0.801 3129 L CB -0.335 41.685 42.059 -0.065 0.000 0.924 3129 L HN 0.218 nan 8.230 nan 0.000 0.447 3130 L N -0.743 120.507 121.223 0.045 0.000 2.156 3130 L HA -0.156 4.184 4.340 0.000 0.000 0.208 3130 L C 2.566 179.425 176.870 -0.018 0.000 1.095 3130 L CA 1.046 55.903 54.840 0.028 0.000 0.770 3130 L CB -0.260 41.822 42.059 0.039 0.000 0.914 3130 L HN 0.244 nan 8.230 nan 0.000 0.439 3131 K N -0.104 120.284 120.400 -0.020 0.000 2.007 3131 K HA -0.121 4.199 4.320 0.000 0.000 0.206 3131 K C 2.034 178.621 176.600 -0.021 0.000 1.047 3131 K CA 1.633 57.905 56.287 -0.025 0.000 0.937 3131 K CB -0.338 32.151 32.500 -0.017 0.000 0.718 3131 K HN 0.237 nan 8.250 nan 0.000 0.438 3132 V N -0.577 119.323 119.914 -0.024 0.000 2.392 3132 V HA -0.246 3.874 4.120 0.000 0.000 0.249 3132 V C 2.288 178.435 176.094 0.089 0.000 1.059 3132 V CA 2.216 64.546 62.300 0.050 0.000 1.051 3132 V CB -0.985 30.704 31.823 -0.222 0.000 0.658 3132 V HN 0.274 nan 8.190 nan 0.000 0.455 3133 S N 1.595 117.296 115.700 0.000 0.000 2.434 3133 S HA -0.169 4.301 4.470 0.000 0.000 0.243 3133 S C 1.709 176.249 174.600 -0.099 0.000 1.045 3133 S CA 2.102 60.279 58.200 -0.038 0.000 1.019 3133 S CB -0.887 62.242 63.200 -0.118 0.000 0.811 3133 S HN 0.961 nan 8.310 nan 0.000 0.485 3134 G N -0.758 108.002 108.800 -0.067 0.000 3.192 3134 G HA2 0.275 4.235 3.960 0.000 0.000 0.239 3134 G HA3 0.275 4.235 3.960 0.000 0.000 0.239 3134 G C 1.094 175.962 174.900 -0.053 0.000 1.084 3134 G CA 0.407 45.461 45.100 -0.077 0.000 0.784 3134 G HN 0.403 nan 8.290 nan 0.000 0.540 3135 V N 0.763 120.639 119.914 -0.063 0.000 2.324 3135 V HA -0.081 4.039 4.120 0.000 0.000 0.250 3135 V C 1.421 177.372 176.094 -0.239 0.000 1.060 3135 V CA 1.448 63.600 62.300 -0.245 0.000 1.042 3135 V CB -0.983 30.485 31.823 -0.591 0.000 0.650 3135 V HN 0.821 nan 8.190 nan 0.000 0.450 3136 C N -3.444 115.802 119.300 -0.090 0.000 3.276 3136 C HA 0.348 4.808 4.460 0.000 0.000 0.394 3136 C C 0.929 176.030 174.990 0.186 0.000 1.065 3136 C CA -1.480 57.533 59.018 -0.008 0.000 1.159 3136 C CB 1.136 28.807 27.740 -0.116 0.000 1.527 3136 C HN 0.412 nan 8.230 nan 0.000 0.571 3137 K N 1.203 121.708 120.400 0.174 0.000 2.054 3137 K HA -0.357 3.963 4.320 0.000 0.000 0.227 3137 K C 2.153 178.920 176.600 0.278 0.000 1.019 3137 K CA 2.820 59.237 56.287 0.217 0.000 0.978 3137 K CB -0.394 32.190 32.500 0.139 0.000 0.782 3137 K HN 0.844 nan 8.250 nan 0.000 0.454 3138 R N 0.180 120.848 120.500 0.279 0.000 2.097 3138 R HA -0.213 4.127 4.340 0.000 0.000 0.236 3138 R C 2.172 178.731 176.300 0.431 0.000 1.135 3138 R CA 2.359 58.645 56.100 0.310 0.000 0.934 3138 R CB -0.431 30.068 30.300 0.332 0.000 0.846 3138 R HN 0.344 nan 8.270 nan 0.000 0.431 3139 W N 0.169 121.612 121.300 0.238 0.000 2.321 3139 W HA -0.250 4.410 4.660 -0.000 0.000 0.285 3139 W C 2.121 178.835 176.519 0.325 0.000 1.213 3139 W CA 1.443 58.983 57.345 0.325 0.000 1.205 3139 W CB -0.890 28.731 29.460 0.269 0.000 1.134 3139 W HN 0.315 nan 8.180 nan 0.000 0.549 3140 Y N 1.781 122.282 120.300 0.335 0.000 2.060 3140 Y HA -0.361 4.189 4.550 0.000 0.000 0.276 3140 Y C 2.784 178.793 175.900 0.183 0.000 1.127 3140 Y CA 2.212 60.440 58.100 0.214 0.000 1.104 3140 Y CB -0.457 38.094 38.460 0.151 0.000 0.983 3140 Y HN -0.061 nan 8.280 nan 0.000 0.483 3141 R N 0.702 121.334 120.500 0.220 0.000 2.096 3141 R HA -0.226 4.114 4.340 0.000 0.000 0.240 3141 R C 2.119 178.530 176.300 0.185 0.000 1.139 3141 R CA 2.155 58.297 56.100 0.070 0.000 0.952 3141 R CB -1.305 28.987 30.300 -0.014 0.000 0.854 3141 R HN 0.422 nan 8.270 nan 0.000 0.436 3142 L N 1.065 122.418 121.223 0.216 0.000 2.081 3142 L HA -0.210 4.130 4.340 0.000 0.000 0.212 3142 L C 2.976 180.014 176.870 0.279 0.000 1.080 3142 L CA 1.464 56.426 54.840 0.203 0.000 0.754 3142 L CB -0.679 41.488 42.059 0.179 0.000 0.893 3142 L HN 0.444 nan 8.230 nan 0.000 0.433 3143 A N -0.724 122.296 122.820 0.333 0.000 1.972 3143 A HA -0.091 4.229 4.320 0.000 0.000 0.219 3143 A C 1.492 179.304 177.584 0.382 0.000 1.169 3143 A CA 0.888 53.104 52.037 0.298 0.000 0.635 3143 A CB -0.466 18.691 19.000 0.261 0.000 0.810 3143 A HN 0.399 nan 8.150 nan 0.000 0.446 3144 S N 1.059 116.972 115.700 0.355 0.000 2.568 3144 S HA 0.162 4.632 4.470 0.000 0.000 0.282 3144 S C 0.025 174.817 174.600 0.320 0.000 1.338 3144 S CA -0.450 57.944 58.200 0.324 0.000 1.045 3144 S CB 0.366 63.679 63.200 0.188 0.000 0.873 3144 S HN 0.512 nan 8.310 nan 0.000 0.516 3145 D N 1.454 122.081 120.400 0.377 0.000 2.586 3145 D HA 0.037 4.676 4.640 0.000 0.000 0.234 3145 D C 0.285 176.690 176.300 0.175 0.000 1.132 3145 D CA 1.038 55.240 54.000 0.337 0.000 0.860 3145 D CB 0.278 41.261 40.800 0.306 0.000 1.159 3145 D HN 0.580 nan 8.370 nan 0.000 0.490 3146 E N 0.095 120.377 120.200 0.136 0.000 2.415 3146 E HA 0.179 4.529 4.350 0.000 0.000 0.255 3146 E C 1.033 177.676 176.600 0.071 0.000 0.936 3146 E CA -0.222 56.224 56.400 0.075 0.000 0.876 3146 E CB 0.696 30.423 29.700 0.045 0.000 1.696 3146 E HN 0.282 nan 8.360 nan 0.000 0.435 3147 S N -0.053 115.667 115.700 0.033 0.000 2.462 3147 S HA -0.244 4.226 4.470 0.000 0.000 0.255 3147 S C 0.927 175.534 174.600 0.011 0.000 1.058 3147 S CA 1.043 59.255 58.200 0.019 0.000 1.019 3147 S CB -1.045 62.148 63.200 -0.012 0.000 0.801 3147 S HN 0.287 nan 8.310 nan 0.000 0.491 3148 L N -0.442 120.776 121.223 -0.010 0.000 2.475 3148 L HA 0.402 4.742 4.340 0.000 0.000 0.250 3148 L C 0.812 177.663 176.870 -0.031 0.000 1.224 3148 L CA -0.854 53.880 54.840 -0.177 0.000 0.821 3148 L CB -0.574 41.236 42.059 -0.416 0.000 1.141 3148 L HN 0.539 nan 8.230 nan 0.000 0.494 3149 W N 0.000 121.314 121.300 0.024 0.000 0.000 3149 W HA 0.000 4.660 4.660 -0.000 0.000 0.000 3149 W CA 0.000 57.357 57.345 0.020 0.000 0.000 3149 W CB 0.000 29.474 29.460 0.023 0.000 0.000 3149 W HN 0.000 nan 8.180 nan 0.000 0.000