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 1r4a_1_H DATA FIRST_RESID 2172 DATA SEQUENCE PTEFEYLRKV LFEYMMGRET KTMAKVITTV LKFPDDQTQK ILEREDARLM DATA SEQUENCE F 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 2172 P HA 0.000 nan 4.420 nan 0.000 0.216 2172 P C 0.000 177.415 177.300 0.191 0.000 1.155 2172 P CA 0.000 63.197 63.100 0.162 0.000 0.800 2172 P CB 0.000 31.736 31.700 0.060 0.000 0.726 2173 T N 1.117 115.755 114.554 0.140 0.000 2.851 2173 T HA -0.012 4.341 4.350 0.004 0.000 0.262 2173 T C 1.536 176.329 174.700 0.154 0.000 1.043 2173 T CA 1.618 63.789 62.100 0.118 0.000 1.140 2173 T CB -0.106 68.798 68.868 0.061 0.000 0.872 2173 T HN 0.338 nan 8.240 nan 0.000 0.446 2174 E N 0.265 120.544 120.200 0.132 0.000 2.265 2174 E HA -0.069 4.283 4.350 0.004 0.000 0.196 2174 E C 1.616 178.286 176.600 0.116 0.000 0.996 2174 E CA 0.722 57.177 56.400 0.092 0.000 0.832 2174 E CB -0.220 29.485 29.700 0.009 0.000 0.756 2174 E HN 0.475 nan 8.360 nan 0.000 0.491 2175 F N 1.321 121.324 119.950 0.089 0.000 2.163 2175 F HA -0.086 4.443 4.527 0.002 0.000 0.297 2175 F C 2.475 178.327 175.800 0.088 0.000 1.094 2175 F CA 1.132 59.180 58.000 0.080 0.000 1.290 2175 F CB 0.082 39.112 39.000 0.050 0.000 1.017 2175 F HN -0.038 nan 8.300 nan 0.000 0.483 2176 E N -0.905 119.455 120.200 0.266 0.000 2.106 2176 E HA -0.276 4.077 4.350 0.004 0.000 0.192 2176 E C 2.134 178.823 176.600 0.149 0.000 0.984 2176 E CA 1.068 57.570 56.400 0.171 0.000 0.806 2176 E CB -0.311 29.471 29.700 0.135 0.000 0.750 2176 E HN 0.496 nan 8.360 nan 0.000 0.458 2177 Y N 0.925 121.255 120.300 0.050 0.000 2.097 2177 Y HA -0.264 4.289 4.550 0.004 0.000 0.282 2177 Y C 2.120 178.030 175.900 0.017 0.000 1.152 2177 Y CA 1.762 59.879 58.100 0.027 0.000 1.136 2177 Y CB -0.375 38.093 38.460 0.014 0.000 0.975 2177 Y HN 0.160 nan 8.280 nan 0.000 0.498 2178 L N 0.757 122.038 121.223 0.097 0.000 2.046 2178 L HA -0.153 4.189 4.340 0.004 0.000 0.208 2178 L C 2.414 179.274 176.870 -0.017 0.000 1.077 2178 L CA 1.792 56.627 54.840 -0.009 0.000 0.747 2178 L CB -0.802 41.223 42.059 -0.057 0.000 0.896 2178 L HN 0.128 nan 8.230 nan 0.000 0.432 2179 R N -0.753 119.768 120.500 0.035 0.000 2.159 2179 R HA -0.156 4.187 4.340 0.004 0.000 0.237 2179 R C 2.285 178.618 176.300 0.055 0.000 1.131 2179 R CA 1.092 57.229 56.100 0.062 0.000 0.982 2179 R CB -0.138 30.209 30.300 0.079 0.000 0.868 2179 R HN 0.224 nan 8.270 nan 0.000 0.453 2180 K N 0.142 120.538 120.400 -0.007 0.000 2.021 2180 K HA -0.039 4.284 4.320 0.004 0.000 0.205 2180 K C 1.872 178.466 176.600 -0.009 0.000 1.047 2180 K CA 1.205 57.483 56.287 -0.016 0.000 0.943 2180 K CB -0.201 32.235 32.500 -0.106 0.000 0.725 2180 K HN 0.031 nan 8.250 nan 0.000 0.439 2181 V N 1.976 121.799 119.914 -0.151 0.000 2.407 2181 V HA -0.235 3.888 4.120 0.004 0.000 0.248 2181 V C 2.483 178.578 176.094 0.002 0.000 1.055 2181 V CA 1.117 63.340 62.300 -0.128 0.000 1.049 2181 V CB -0.404 31.280 31.823 -0.232 0.000 0.662 2181 V HN 0.176 nan 8.190 nan 0.000 0.455 2182 L N -0.717 120.522 121.223 0.027 0.000 2.027 2182 L HA -0.095 4.248 4.340 0.004 0.000 0.206 2182 L C 2.183 179.148 176.870 0.159 0.000 1.074 2182 L CA 1.869 56.757 54.840 0.080 0.000 0.745 2182 L CB -1.189 40.910 42.059 0.067 0.000 0.898 2182 L HN 0.375 nan 8.230 nan 0.000 0.433 2183 F N 0.869 120.834 119.950 0.026 0.000 2.043 2183 F HA -0.297 4.231 4.527 0.003 0.000 0.297 2183 F C 2.517 178.334 175.800 0.029 0.000 1.121 2183 F CA 2.142 60.158 58.000 0.026 0.000 1.199 2183 F CB -0.391 38.612 39.000 0.006 0.000 0.968 2183 F HN 0.151 nan 8.300 nan 0.000 0.478 2184 E N -0.658 119.537 120.200 -0.009 0.000 2.097 2184 E HA -0.292 4.061 4.350 0.004 0.000 0.196 2184 E C 2.069 178.591 176.600 -0.129 0.000 1.000 2184 E CA 1.846 58.173 56.400 -0.122 0.000 0.804 2184 E CB -0.882 28.828 29.700 0.015 0.000 0.740 2184 E HN 0.657 nan 8.360 nan 0.000 0.454 2185 Y N 0.128 120.347 120.300 -0.135 0.000 2.145 2185 Y HA -0.200 4.352 4.550 0.003 0.000 0.286 2185 Y C 2.067 177.884 175.900 -0.138 0.000 1.145 2185 Y CA 2.013 60.043 58.100 -0.116 0.000 1.148 2185 Y CB -0.182 38.227 38.460 -0.084 0.000 0.981 2185 Y HN 0.032 nan 8.280 nan 0.000 0.507 2186 M N -0.806 118.774 119.600 -0.033 0.000 2.213 2186 M HA -0.215 4.267 4.480 0.004 0.000 0.263 2186 M C 1.464 177.604 176.300 -0.265 0.000 1.062 2186 M CA 1.189 56.417 55.300 -0.120 0.000 1.105 2186 M CB -0.212 32.382 32.600 -0.009 0.000 1.385 2186 M HN 0.284 nan 8.290 nan 0.000 0.417 2187 M N -0.254 119.116 119.600 -0.383 0.000 2.659 2187 M HA 0.151 4.633 4.480 0.004 0.000 0.243 2187 M C 1.159 177.287 176.300 -0.286 0.000 1.111 2187 M CA 0.543 55.616 55.300 -0.379 0.000 1.070 2187 M CB -1.287 30.975 32.600 -0.564 0.000 1.525 2187 M HN 0.518 nan 8.290 nan 0.000 0.517 2188 G N 1.960 110.567 108.800 -0.322 0.000 2.198 2188 G HA2 -0.273 3.690 3.960 0.004 0.000 0.257 2188 G HA3 -0.273 3.690 3.960 0.004 0.000 0.257 2188 G C -0.038 174.731 174.900 -0.219 0.000 1.042 2188 G CA -0.052 44.866 45.100 -0.303 0.000 0.791 2188 G HN 0.469 nan 8.290 nan 0.000 0.502 2189 R N -0.291 120.091 120.500 -0.195 0.000 2.338 2189 R HA 0.501 4.843 4.340 0.004 0.000 0.317 2189 R C 0.497 176.751 176.300 -0.077 0.000 0.968 2189 R CA -0.711 55.319 56.100 -0.118 0.000 0.849 2189 R CB 1.007 31.248 30.300 -0.098 0.000 1.128 2189 R HN 0.186 nan 8.270 nan 0.000 0.448 2190 E N 1.001 121.170 120.200 -0.052 0.000 2.269 2190 E HA -0.227 4.126 4.350 0.004 0.000 0.223 2190 E C 0.926 177.529 176.600 0.005 0.000 1.244 2190 E CA 1.160 57.549 56.400 -0.018 0.000 0.713 2190 E CB -1.040 28.657 29.700 -0.005 0.000 1.178 2190 E HN 0.878 nan 8.360 nan 0.000 0.370 2191 T N -2.182 112.356 114.554 -0.027 0.000 2.699 2191 T HA -0.317 4.035 4.350 0.004 0.000 0.268 2191 T C 1.737 176.538 174.700 0.168 0.000 1.036 2191 T CA 1.496 63.616 62.100 0.035 0.000 1.147 2191 T CB -0.160 68.597 68.868 -0.184 0.000 0.862 2191 T HN 0.232 nan 8.240 nan 0.000 0.446 2192 K N 1.367 121.813 120.400 0.078 0.000 2.057 2192 K HA -0.043 4.279 4.320 0.004 0.000 0.207 2192 K C 2.370 178.997 176.600 0.044 0.000 1.049 2192 K CA 2.061 58.386 56.287 0.063 0.000 0.931 2192 K CB -1.129 31.391 32.500 0.033 0.000 0.714 2192 K HN 0.455 nan 8.250 nan 0.000 0.440 2193 T N 1.336 115.913 114.554 0.038 0.000 2.777 2193 T HA -0.085 4.268 4.350 0.004 0.000 0.266 2193 T C 1.687 176.401 174.700 0.023 0.000 1.040 2193 T CA 1.512 63.627 62.100 0.025 0.000 1.141 2193 T CB -0.118 68.763 68.868 0.022 0.000 0.868 2193 T HN 0.120 nan 8.240 nan 0.000 0.444 2194 M N 1.293 120.924 119.600 0.052 0.000 2.159 2194 M HA 0.037 4.520 4.480 0.004 0.000 0.263 2194 M C 2.770 179.037 176.300 -0.055 0.000 1.063 2194 M CA 1.201 56.524 55.300 0.037 0.000 1.110 2194 M CB -1.471 31.217 32.600 0.146 0.000 1.374 2194 M HN 0.312 nan 8.290 nan 0.000 0.411 2195 A N 0.347 123.137 122.820 -0.050 0.000 1.930 2195 A HA -0.158 4.165 4.320 0.004 0.000 0.217 2195 A C 2.307 179.786 177.584 -0.175 0.000 1.175 2195 A CA 1.516 53.427 52.037 -0.209 0.000 0.627 2195 A CB -0.471 18.459 19.000 -0.116 0.000 0.815 2195 A HN 0.470 nan 8.150 nan 0.000 0.443 2196 K N -0.572 119.778 120.400 -0.084 0.000 2.097 2196 K HA -0.062 4.260 4.320 0.004 0.000 0.205 2196 K C 1.953 178.525 176.600 -0.047 0.000 1.050 2196 K CA 1.348 57.597 56.287 -0.062 0.000 0.938 2196 K CB -0.308 32.178 32.500 -0.023 0.000 0.718 2196 K HN 0.405 nan 8.250 nan 0.000 0.442 2197 V N 0.610 120.506 119.914 -0.029 0.000 2.488 2197 V HA -0.123 3.999 4.120 0.004 0.000 0.246 2197 V C 1.772 177.860 176.094 -0.009 0.000 1.046 2197 V CA 1.196 63.507 62.300 0.019 0.000 1.053 2197 V CB -0.217 31.649 31.823 0.071 0.000 0.679 2197 V HN 0.207 nan 8.190 nan 0.000 0.458 2198 I N 1.928 122.441 120.570 -0.095 0.000 2.226 2198 I HA -0.202 3.970 4.170 0.004 0.000 0.245 2198 I C 2.781 178.820 176.117 -0.130 0.000 1.100 2198 I CA 2.195 63.416 61.300 -0.131 0.000 1.374 2198 I CB -0.702 37.135 38.000 -0.272 0.000 1.057 2198 I HN 0.562 nan 8.210 nan 0.000 0.413 2199 T N -3.041 111.367 114.554 -0.243 0.000 2.995 2199 T HA -0.074 4.279 4.350 0.004 0.000 0.269 2199 T C 1.705 176.424 174.700 0.032 0.000 1.091 2199 T CA 1.484 63.433 62.100 -0.251 0.000 1.128 2199 T CB -0.540 68.111 68.868 -0.361 0.000 0.891 2199 T HN 0.225 nan 8.240 nan 0.000 0.492 2200 T N 1.752 116.313 114.554 0.013 0.000 2.814 2200 T HA 0.056 4.409 4.350 0.004 0.000 0.254 2200 T C 2.176 176.911 174.700 0.059 0.000 1.037 2200 T CA 0.886 63.011 62.100 0.042 0.000 1.143 2200 T CB -0.530 68.354 68.868 0.026 0.000 0.866 2200 T HN 0.208 nan 8.240 nan 0.000 0.431 2201 V N 1.867 121.816 119.914 0.059 0.000 2.282 2201 V HA -0.115 4.007 4.120 0.004 0.000 0.249 2201 V C 2.218 178.337 176.094 0.042 0.000 1.057 2201 V CA 1.597 63.925 62.300 0.046 0.000 1.032 2201 V CB -0.615 31.246 31.823 0.064 0.000 0.645 2201 V HN 0.443 nan 8.190 nan 0.000 0.447 2202 L N -0.535 120.752 121.223 0.106 0.000 2.627 2202 L HA 0.112 4.455 4.340 0.004 0.000 0.233 2202 L C 0.722 177.645 176.870 0.089 0.000 1.144 2202 L CA 0.135 55.036 54.840 0.101 0.000 0.892 2202 L CB -0.618 41.565 42.059 0.207 0.000 1.039 2202 L HN 0.374 nan 8.230 nan 0.000 0.442 2203 K N 0.216 120.689 120.400 0.122 0.000 3.451 2203 K HA -0.218 4.104 4.320 0.004 0.000 0.273 2203 K C -0.349 176.310 176.600 0.099 0.000 0.944 2203 K CA 0.228 56.568 56.287 0.088 0.000 0.734 2203 K CB -1.675 30.835 32.500 0.018 0.000 1.437 2203 K HN 0.016 nan 8.250 nan 0.000 0.454 2204 F N 1.753 121.686 119.950 -0.028 0.000 2.450 2204 F HA 0.144 4.673 4.527 0.003 0.000 0.339 2204 F C -0.993 174.795 175.800 -0.018 0.000 1.146 2204 F CA -1.749 56.236 58.000 -0.026 0.000 1.267 2204 F CB 0.139 39.120 39.000 -0.032 0.000 1.178 2204 F HN 0.104 nan 8.300 nan 0.000 0.585 2205 P HA 0.017 nan 4.420 nan 0.000 0.276 2205 P C 0.143 177.500 177.300 0.094 0.000 1.230 2205 P CA -0.172 62.973 63.100 0.076 0.000 0.776 2205 P CB 0.949 32.669 31.700 0.033 0.000 0.888 2206 D N 2.281 122.717 120.400 0.061 0.000 2.192 2206 D HA -0.250 4.393 4.640 0.004 0.000 0.189 2206 D C 1.342 177.669 176.300 0.045 0.000 1.007 2206 D CA 2.196 56.224 54.000 0.047 0.000 0.859 2206 D CB -0.286 40.532 40.800 0.030 0.000 0.936 2206 D HN 0.575 nan 8.370 nan 0.000 0.447 2207 D N 0.752 121.178 120.400 0.042 0.000 2.116 2207 D HA -0.228 4.415 4.640 0.004 0.000 0.193 2207 D C 1.904 178.232 176.300 0.048 0.000 0.998 2207 D CA 1.443 55.465 54.000 0.037 0.000 0.836 2207 D CB -0.926 39.893 40.800 0.032 0.000 0.951 2207 D HN 0.386 nan 8.370 nan 0.000 0.449 2208 Q N -0.210 119.638 119.800 0.079 0.000 2.083 2208 Q HA -0.045 4.298 4.340 0.004 0.000 0.198 2208 Q C 2.370 178.407 176.000 0.062 0.000 0.969 2208 Q CA 1.623 57.488 55.803 0.104 0.000 0.838 2208 Q CB -0.205 28.660 28.738 0.212 0.000 0.900 2208 Q HN 0.341 nan 8.270 nan 0.000 0.436 2209 T N 1.209 115.802 114.554 0.065 0.000 2.699 2209 T HA -0.259 4.094 4.350 0.004 0.000 0.268 2209 T C 1.763 176.444 174.700 -0.031 0.000 1.036 2209 T CA 1.646 63.732 62.100 -0.023 0.000 1.147 2209 T CB -0.199 68.674 68.868 0.008 0.000 0.862 2209 T HN 0.330 nan 8.240 nan 0.000 0.446 2210 Q N 0.447 120.247 119.800 -0.000 0.000 2.119 2210 Q HA -0.137 4.205 4.340 0.004 0.000 0.201 2210 Q C 2.292 178.291 176.000 -0.003 0.000 0.972 2210 Q CA 1.318 57.120 55.803 -0.002 0.000 0.847 2210 Q CB -0.044 28.699 28.738 0.008 0.000 0.903 2210 Q HN 0.210 nan 8.270 nan 0.000 0.433 2211 K N 0.786 121.188 120.400 0.004 0.000 2.063 2211 K HA -0.123 4.200 4.320 0.004 0.000 0.208 2211 K C 1.727 178.322 176.600 -0.007 0.000 1.048 2211 K CA 1.561 57.851 56.287 0.005 0.000 0.928 2211 K CB -0.349 32.161 32.500 0.016 0.000 0.713 2211 K HN 0.320 nan 8.250 nan 0.000 0.442 2212 I N 0.298 120.850 120.570 -0.030 0.000 2.202 2212 I HA -0.197 3.976 4.170 0.004 0.000 0.242 2212 I C 0.610 176.705 176.117 -0.036 0.000 1.091 2212 I CA 0.759 62.027 61.300 -0.053 0.000 1.368 2212 I CB -0.131 37.784 38.000 -0.142 0.000 1.058 2212 I HN 0.004 nan 8.210 nan 0.000 0.410 2213 L N 1.655 122.854 121.223 -0.039 0.000 2.399 2213 L HA 0.181 4.523 4.340 0.004 0.000 0.257 2213 L C 0.539 177.406 176.870 -0.005 0.000 1.236 2213 L CA 0.482 55.309 54.840 -0.022 0.000 1.144 2213 L CB -0.205 41.837 42.059 -0.028 0.000 1.379 2213 L HN 0.319 nan 8.230 nan 0.000 0.414 2214 E N -0.127 120.075 120.200 0.004 0.000 1.790 2214 E HA -0.082 4.270 4.350 0.004 0.000 0.239 2214 E C 1.531 178.141 176.600 0.017 0.000 1.072 2214 E CA -0.123 56.284 56.400 0.011 0.000 1.530 2214 E CB 0.097 29.802 29.700 0.009 0.000 4.031 2214 E HN 0.447 nan 8.360 nan 0.000 0.911 2215 R N 1.700 122.208 120.500 0.013 0.000 2.092 2215 R HA -0.116 4.226 4.340 0.004 0.000 0.231 2215 R C 1.943 178.257 176.300 0.022 0.000 1.119 2215 R CA 1.831 57.939 56.100 0.014 0.000 0.970 2215 R CB 0.122 30.428 30.300 0.009 0.000 0.864 2215 R HN -0.073 nan 8.270 nan 0.000 0.440 2216 E N 0.879 121.094 120.200 0.025 0.000 2.110 2216 E HA -0.165 4.187 4.350 0.004 0.000 0.193 2216 E C 1.380 178.002 176.600 0.036 0.000 0.988 2216 E CA 1.633 58.054 56.400 0.035 0.000 0.804 2216 E CB -0.134 29.590 29.700 0.041 0.000 0.745 2216 E HN 0.317 nan 8.360 nan 0.000 0.458 2217 D N -0.610 119.809 120.400 0.031 0.000 2.144 2217 D HA -0.082 4.560 4.640 0.004 0.000 0.200 2217 D C 1.688 178.020 176.300 0.053 0.000 0.978 2217 D CA 1.323 55.343 54.000 0.034 0.000 0.833 2217 D CB -0.163 40.651 40.800 0.024 0.000 0.961 2217 D HN 0.273 nan 8.370 nan 0.000 0.470 2218 A N 1.072 123.927 122.820 0.060 0.000 1.969 2218 A HA -0.174 4.148 4.320 0.004 0.000 0.218 2218 A C 2.136 179.812 177.584 0.152 0.000 1.169 2218 A CA 1.396 53.491 52.037 0.097 0.000 0.635 2218 A CB -0.323 18.720 19.000 0.073 0.000 0.810 2218 A HN 0.038 nan 8.150 nan 0.000 0.445 2219 R N 0.320 120.876 120.500 0.094 0.000 2.105 2219 R HA -0.022 4.321 4.340 0.004 0.000 0.239 2219 R C 1.732 178.134 176.300 0.170 0.000 1.135 2219 R CA 1.563 57.717 56.100 0.091 0.000 0.967 2219 R CB -1.010 29.305 30.300 0.024 0.000 0.861 2219 R HN 0.506 nan 8.270 nan 0.000 0.442 2220 L N -0.119 121.174 121.223 0.116 0.000 2.187 2220 L HA -0.116 4.226 4.340 0.004 0.000 0.213 2220 L C 1.928 178.852 176.870 0.091 0.000 1.100 2220 L CA 1.146 56.039 54.840 0.087 0.000 0.765 2220 L CB -0.288 41.797 42.059 0.044 0.000 0.904 2220 L HN 0.284 nan 8.230 nan 0.000 0.437 2221 M N -0.991 118.687 119.600 0.130 0.000 2.776 2221 M HA -0.037 4.446 4.480 0.004 0.000 0.233 2221 M C -0.618 175.433 176.300 -0.415 0.000 1.078 2221 M CA 0.956 56.207 55.300 -0.082 0.000 1.058 2221 M CB -0.237 32.324 32.600 -0.064 0.000 1.611 2221 M HN 0.007 nan 8.290 nan 0.000 0.541 2222 F N 0.000 119.939 119.950 -0.018 0.000 2.286 2222 F HA 0.000 4.531 4.527 0.006 0.000 0.279 2222 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 2222 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 2222 F HN 0.000 nan 8.300 nan 0.000 0.574