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 1upt_1_F DATA FIRST_RESID 2171 DATA SEQUENCE EPTEFEYLRK VLFEYXXGRE TKTXAKVITT VLKFPDDQTQ KILEREDARL DATA SEQUENCE XSWLRS 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 2171 E HA 0.000 nan 4.350 nan 0.000 0.291 2171 E C 0.000 176.517 176.600 -0.138 0.000 1.382 2171 E CA 0.000 56.310 56.400 -0.151 0.000 0.976 2171 E CB 0.000 29.655 29.700 -0.074 0.000 0.812 2172 P HA 0.021 nan 4.420 nan 0.000 0.266 2172 P C 0.672 177.981 177.300 0.015 0.000 1.193 2172 P CA 0.037 63.065 63.100 -0.121 0.000 0.770 2172 P CB 0.624 32.214 31.700 -0.184 0.000 0.836 2173 T N -1.694 112.886 114.554 0.043 0.000 3.055 2173 T HA -0.079 4.272 4.350 0.000 0.000 0.265 2173 T C 1.178 175.974 174.700 0.160 0.000 1.111 2173 T CA 0.815 62.970 62.100 0.093 0.000 1.118 2173 T CB -0.323 68.582 68.868 0.061 0.000 0.909 2173 T HN 0.327 nan 8.240 nan 0.000 0.501 2174 E N 0.336 120.629 120.200 0.155 0.000 2.153 2174 E HA 0.035 4.385 4.350 0.000 0.000 0.194 2174 E C 1.470 178.281 176.600 0.353 0.000 0.988 2174 E CA 0.949 57.477 56.400 0.214 0.000 0.811 2174 E CB -0.376 29.426 29.700 0.170 0.000 0.746 2174 E HN 0.477 nan 8.360 nan 0.000 0.466 2175 F N 1.064 121.061 119.950 0.079 0.000 2.075 2175 F HA -0.148 4.380 4.527 0.000 0.000 0.297 2175 F C 2.437 178.286 175.800 0.082 0.000 1.113 2175 F CA 1.583 59.626 58.000 0.071 0.000 1.218 2175 F CB -0.678 38.349 39.000 0.045 0.000 0.984 2175 F HN 0.019 nan 8.300 nan 0.000 0.472 2176 E N -0.825 119.541 120.200 0.277 0.000 2.085 2176 E HA -0.295 4.055 4.350 0.000 0.000 0.194 2176 E C 2.229 178.917 176.600 0.146 0.000 0.994 2176 E CA 1.510 58.009 56.400 0.165 0.000 0.801 2176 E CB -0.783 28.998 29.700 0.135 0.000 0.743 2176 E HN 0.471 nan 8.360 nan 0.000 0.453 2177 Y N 0.438 120.784 120.300 0.077 0.000 2.145 2177 Y HA -0.154 4.397 4.550 0.000 0.000 0.286 2177 Y C 1.955 177.880 175.900 0.042 0.000 1.145 2177 Y CA 1.919 60.052 58.100 0.055 0.000 1.148 2177 Y CB -0.145 38.349 38.460 0.057 0.000 0.981 2177 Y HN 0.067 nan 8.280 nan 0.000 0.507 2178 L N -0.326 121.021 121.223 0.206 0.000 2.079 2178 L HA -0.265 4.075 4.340 0.000 0.000 0.210 2178 L C 2.621 179.490 176.870 -0.002 0.000 1.081 2178 L CA 1.414 56.303 54.840 0.082 0.000 0.752 2178 L CB -0.472 41.604 42.059 0.028 0.000 0.896 2178 L HN 0.172 nan 8.230 nan 0.000 0.433 2179 R N -0.060 120.432 120.500 -0.013 0.000 2.091 2179 R HA -0.231 4.109 4.340 0.000 0.000 0.238 2179 R C 2.324 178.636 176.300 0.020 0.000 1.136 2179 R CA 1.628 57.722 56.100 -0.010 0.000 0.959 2179 R CB -0.232 30.058 30.300 -0.017 0.000 0.856 2179 R HN 0.125 nan 8.270 nan 0.000 0.437 2180 K N 0.612 120.996 120.400 -0.027 0.000 2.026 2180 K HA -0.102 4.219 4.320 0.000 0.000 0.208 2180 K C 1.850 178.445 176.600 -0.009 0.000 1.048 2180 K CA 1.367 57.636 56.287 -0.029 0.000 0.929 2180 K CB -0.320 32.100 32.500 -0.133 0.000 0.713 2180 K HN -0.055 nan 8.250 nan 0.000 0.439 2181 V N 0.831 120.694 119.914 -0.085 0.000 2.358 2181 V HA -0.184 3.936 4.120 0.000 0.000 0.246 2181 V C 2.297 178.415 176.094 0.040 0.000 1.047 2181 V CA 1.699 63.969 62.300 -0.051 0.000 1.035 2181 V CB -0.350 31.430 31.823 -0.071 0.000 0.658 2181 V HN 0.286 nan 8.190 nan 0.000 0.452 2182 L N -1.600 119.658 121.223 0.058 0.000 2.156 2182 L HA -0.103 4.237 4.340 0.000 0.000 0.208 2182 L C 2.293 179.260 176.870 0.161 0.000 1.095 2182 L CA 1.193 56.097 54.840 0.105 0.000 0.770 2182 L CB -0.465 41.632 42.059 0.064 0.000 0.914 2182 L HN 0.330 nan 8.230 nan 0.000 0.439 2183 F N 1.218 121.175 119.950 0.011 0.000 2.069 2183 F HA -0.255 4.272 4.527 0.000 0.000 0.298 2183 F C 2.537 178.345 175.800 0.013 0.000 1.113 2183 F CA 1.683 59.687 58.000 0.006 0.000 1.214 2183 F CB -0.168 38.824 39.000 -0.014 0.000 0.978 2183 F HN 0.047 nan 8.300 nan 0.000 0.474 2184 E N -0.131 120.029 120.200 -0.066 0.000 2.023 2184 E HA -0.262 4.088 4.350 0.000 0.000 0.196 2184 E C 0.966 177.489 176.600 -0.127 0.000 1.003 2184 E CA 1.171 57.481 56.400 -0.150 0.000 0.809 2184 E CB -1.380 28.300 29.700 -0.033 0.000 0.755 2184 E HN 0.487 nan 8.360 nan 0.000 0.449 2189 R N 1.340 121.729 120.500 -0.186 0.000 2.346 2189 R HA 0.470 4.810 4.340 0.000 0.000 0.311 2189 R C -0.198 176.048 176.300 -0.090 0.000 0.983 2189 R CA -0.638 55.386 56.100 -0.127 0.000 0.880 2189 R CB 0.888 31.114 30.300 -0.122 0.000 1.100 2189 R HN 0.113 nan 8.270 nan 0.000 0.453 2190 E N 0.846 121.001 120.200 -0.075 0.000 2.269 2190 E HA -0.217 4.133 4.350 0.000 0.000 0.223 2190 E C 0.948 177.542 176.600 -0.011 0.000 1.244 2190 E CA 1.383 57.754 56.400 -0.049 0.000 0.713 2190 E CB -1.424 28.257 29.700 -0.031 0.000 1.178 2190 E HN 0.961 nan 8.360 nan 0.000 0.370 2191 T N -2.539 111.998 114.554 -0.028 0.000 2.821 2191 T HA -0.181 4.169 4.350 0.000 0.000 0.267 2191 T C 1.699 176.477 174.700 0.130 0.000 1.046 2191 T CA 1.335 63.477 62.100 0.071 0.000 1.139 2191 T CB 0.068 68.886 68.868 -0.083 0.000 0.871 2191 T HN 0.152 nan 8.240 nan 0.000 0.454 2192 K N 2.037 122.452 120.400 0.025 0.000 2.009 2192 K HA -0.009 4.311 4.320 0.000 0.000 0.210 2192 K C 1.113 177.712 176.600 -0.001 0.000 1.049 2192 K CA 1.339 57.628 56.287 0.003 0.000 0.929 2192 K CB -1.255 31.222 32.500 -0.039 0.000 0.714 2192 K HN 0.461 nan 8.250 nan 0.000 0.440 2196 K N 0.667 121.009 120.400 -0.096 0.000 2.032 2196 K HA -0.077 4.243 4.320 0.000 0.000 0.209 2196 K C 1.803 178.372 176.600 -0.053 0.000 1.048 2196 K CA 1.880 58.123 56.287 -0.072 0.000 0.927 2196 K CB -0.288 32.191 32.500 -0.036 0.000 0.712 2196 K HN 0.304 nan 8.250 nan 0.000 0.441 2197 V N 1.711 121.612 119.914 -0.022 0.000 2.295 2197 V HA -0.259 3.861 4.120 0.000 0.000 0.246 2197 V C 2.195 178.303 176.094 0.023 0.000 1.049 2197 V CA 1.735 64.058 62.300 0.039 0.000 1.024 2197 V CB -0.432 31.451 31.823 0.100 0.000 0.648 2197 V HN 0.277 nan 8.190 nan 0.000 0.447 2198 I N 1.020 121.556 120.570 -0.057 0.000 2.208 2198 I HA -0.256 3.914 4.170 0.000 0.000 0.245 2198 I C 2.673 178.759 176.117 -0.051 0.000 1.097 2198 I CA 2.126 63.385 61.300 -0.069 0.000 1.363 2198 I CB -0.685 37.178 38.000 -0.229 0.000 1.051 2198 I HN 0.522 nan 8.210 nan 0.000 0.413 2199 T N -3.254 111.175 114.554 -0.209 0.000 2.995 2199 T HA -0.080 4.270 4.350 0.000 0.000 0.269 2199 T C 1.721 176.461 174.700 0.067 0.000 1.091 2199 T CA 1.488 63.441 62.100 -0.245 0.000 1.128 2199 T CB -0.497 68.126 68.868 -0.408 0.000 0.891 2199 T HN 0.214 nan 8.240 nan 0.000 0.492 2200 T N 1.637 116.210 114.554 0.033 0.000 2.852 2200 T HA 0.074 4.424 4.350 0.000 0.000 0.256 2200 T C 2.167 176.907 174.700 0.067 0.000 1.038 2200 T CA 0.844 62.972 62.100 0.048 0.000 1.141 2200 T CB -0.425 68.453 68.868 0.017 0.000 0.869 2200 T HN 0.209 nan 8.240 nan 0.000 0.439 2201 V N 1.649 121.605 119.914 0.070 0.000 2.343 2201 V HA -0.065 4.055 4.120 0.000 0.000 0.247 2201 V C 2.229 178.378 176.094 0.092 0.000 1.051 2201 V CA 1.517 63.850 62.300 0.056 0.000 1.036 2201 V CB -0.538 31.335 31.823 0.083 0.000 0.654 2201 V HN 0.415 nan 8.190 nan 0.000 0.451 2202 L N -0.742 120.584 121.223 0.171 0.000 2.591 2202 L HA 0.118 4.458 4.340 0.000 0.000 0.228 2202 L C 0.805 177.728 176.870 0.087 0.000 1.133 2202 L CA 0.231 55.159 54.840 0.146 0.000 0.880 2202 L CB -0.427 41.770 42.059 0.230 0.000 1.033 2202 L HN 0.335 nan 8.230 nan 0.000 0.450 2203 K N 0.082 120.567 120.400 0.142 0.000 3.419 2203 K HA -0.217 4.103 4.320 0.000 0.000 0.272 2203 K C -0.413 176.242 176.600 0.092 0.000 0.973 2203 K CA 0.139 56.483 56.287 0.094 0.000 0.749 2203 K CB -1.803 30.713 32.500 0.027 0.000 1.403 2203 K HN 0.003 nan 8.250 nan 0.000 0.456 2204 F N 1.555 121.498 119.950 -0.011 0.000 2.563 2204 F HA 0.088 4.615 4.527 0.000 0.000 0.363 2204 F C -1.033 174.762 175.800 -0.009 0.000 1.123 2204 F CA -1.692 56.301 58.000 -0.011 0.000 1.307 2204 F CB -0.064 38.925 39.000 -0.017 0.000 1.115 2204 F HN 0.085 nan 8.300 nan 0.000 0.592 2205 P HA -0.040 nan 4.420 nan 0.000 0.266 2205 P C 0.317 177.677 177.300 0.100 0.000 1.195 2205 P CA 0.037 63.185 63.100 0.081 0.000 0.768 2205 P CB 0.666 32.394 31.700 0.047 0.000 0.838 2206 D N 1.482 121.919 120.400 0.063 0.000 2.172 2206 D HA -0.208 4.432 4.640 0.000 0.000 0.196 2206 D C 1.433 177.759 176.300 0.044 0.000 0.999 2206 D CA 1.601 55.630 54.000 0.047 0.000 0.856 2206 D CB -0.258 40.559 40.800 0.029 0.000 0.934 2206 D HN 0.579 nan 8.370 nan 0.000 0.453 2207 D N 0.234 120.662 120.400 0.045 0.000 2.149 2207 D HA -0.170 4.470 4.640 0.000 0.000 0.201 2207 D C 1.712 178.042 176.300 0.050 0.000 0.972 2207 D CA 0.798 54.821 54.000 0.039 0.000 0.835 2207 D CB -0.538 40.282 40.800 0.033 0.000 0.966 2207 D HN 0.318 nan 8.370 nan 0.000 0.476 2208 Q N 0.258 120.110 119.800 0.086 0.000 2.123 2208 Q HA -0.062 4.278 4.340 0.000 0.000 0.199 2208 Q C 2.287 178.325 176.000 0.064 0.000 0.966 2208 Q CA 1.476 57.349 55.803 0.117 0.000 0.845 2208 Q CB -0.271 28.610 28.738 0.238 0.000 0.907 2208 Q HN 0.307 nan 8.270 nan 0.000 0.439 2209 T N 1.419 116.007 114.554 0.056 0.000 2.720 2209 T HA -0.253 4.097 4.350 0.000 0.000 0.268 2209 T C 1.810 176.482 174.700 -0.047 0.000 1.037 2209 T CA 1.773 63.844 62.100 -0.048 0.000 1.144 2209 T CB -0.195 68.664 68.868 -0.014 0.000 0.864 2209 T HN 0.368 nan 8.240 nan 0.000 0.444 2210 Q N 0.723 120.517 119.800 -0.010 0.000 2.119 2210 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 2210 Q C 2.110 178.103 176.000 -0.011 0.000 0.972 2210 Q CA 1.329 57.126 55.803 -0.010 0.000 0.847 2210 Q CB -0.019 28.720 28.738 0.003 0.000 0.903 2210 Q HN 0.425 nan 8.270 nan 0.000 0.433 2211 K N 0.029 120.427 120.400 -0.003 0.000 2.097 2211 K HA -0.066 4.254 4.320 0.000 0.000 0.205 2211 K C 2.025 178.617 176.600 -0.014 0.000 1.050 2211 K CA 1.218 57.505 56.287 0.000 0.000 0.938 2211 K CB 0.009 32.518 32.500 0.016 0.000 0.718 2211 K HN 0.289 nan 8.250 nan 0.000 0.442 2212 I N 1.105 121.650 120.570 -0.041 0.000 2.233 2212 I HA -0.255 3.916 4.170 0.000 0.000 0.243 2212 I C 2.115 178.197 176.117 -0.058 0.000 1.093 2212 I CA 1.134 62.392 61.300 -0.071 0.000 1.380 2212 I CB -0.155 37.741 38.000 -0.173 0.000 1.067 2212 I HN 0.088 nan 8.210 nan 0.000 0.413 2213 L N 0.337 121.523 121.223 -0.063 0.000 2.141 2213 L HA -0.186 4.154 4.340 0.000 0.000 0.209 2213 L C 2.581 179.437 176.870 -0.024 0.000 1.094 2213 L CA 1.260 56.072 54.840 -0.047 0.000 0.763 2213 L CB -0.637 41.393 42.059 -0.049 0.000 0.908 2213 L HN 0.354 nan 8.230 nan 0.000 0.437 2214 E N 0.980 121.170 120.200 -0.017 0.000 2.051 2214 E HA -0.291 4.059 4.350 0.000 0.000 0.192 2214 E C 2.371 178.970 176.600 -0.002 0.000 0.991 2214 E CA 1.289 57.684 56.400 -0.007 0.000 0.799 2214 E CB -0.041 29.657 29.700 -0.003 0.000 0.748 2214 E HN 0.290 nan 8.360 nan 0.000 0.449 2215 R N 0.227 120.727 120.500 0.000 0.000 2.120 2215 R HA -0.189 4.152 4.340 0.000 0.000 0.234 2215 R C 2.202 178.508 176.300 0.010 0.000 1.123 2215 R CA 1.734 57.839 56.100 0.008 0.000 0.975 2215 R CB -0.085 30.222 30.300 0.013 0.000 0.866 2215 R HN 0.123 nan 8.270 nan 0.000 0.446 2216 E N 0.680 120.884 120.200 0.006 0.000 2.072 2216 E HA -0.159 4.191 4.350 0.000 0.000 0.191 2216 E C 1.212 177.807 176.600 -0.007 0.000 0.985 2216 E CA 1.752 58.156 56.400 0.008 0.000 0.801 2216 E CB -0.050 29.656 29.700 0.010 0.000 0.750 2216 E HN 0.304 nan 8.360 nan 0.000 0.452 2217 D N -0.444 119.950 120.400 -0.010 0.000 2.183 2217 D HA -0.042 4.598 4.640 0.000 0.000 0.203 2217 D C 1.592 177.893 176.300 0.002 0.000 0.969 2217 D CA 1.219 55.212 54.000 -0.012 0.000 0.842 2217 D CB -0.201 40.592 40.800 -0.012 0.000 0.957 2217 D HN 0.298 nan 8.370 nan 0.000 0.484 2218 A N 1.031 123.857 122.820 0.009 0.000 2.016 2218 A HA -0.115 4.205 4.320 0.000 0.000 0.217 2218 A C 2.110 179.713 177.584 0.032 0.000 1.162 2218 A CA 1.216 53.265 52.037 0.020 0.000 0.662 2218 A CB -0.230 18.780 19.000 0.017 0.000 0.812 2218 A HN 0.099 nan 8.150 nan 0.000 0.450 2219 R N -0.339 120.178 120.500 0.029 0.000 2.115 2219 R HA 0.052 4.393 4.340 0.000 0.000 0.230 2219 R C 1.007 177.352 176.300 0.074 0.000 1.111 2219 R CA 0.618 56.745 56.100 0.045 0.000 0.976 2219 R CB -0.823 29.494 30.300 0.028 0.000 0.870 2219 R HN 0.314 nan 8.270 nan 0.000 0.445 2223 W N 3.649 124.941 121.300 -0.013 0.000 2.355 2223 W HA 0.081 4.741 4.660 0.000 0.000 0.309 2223 W C 1.678 178.190 176.519 -0.013 0.000 1.206 2223 W CA 1.614 58.950 57.345 -0.015 0.000 1.284 2223 W CB -0.470 28.980 29.460 -0.017 0.000 1.145 2223 W HN 0.292 nan 8.180 nan 0.000 0.502 2224 L N 0.301 121.677 121.223 0.255 0.000 2.040 2224 L HA -0.414 3.926 4.340 0.000 0.000 0.228 2224 L C 2.357 179.150 176.870 -0.129 0.000 1.092 2224 L CA 2.729 57.634 54.840 0.108 0.000 0.805 2224 L CB -0.414 41.717 42.059 0.119 0.000 0.905 2224 L HN 0.108 nan 8.230 nan 0.000 0.443 2225 R N -2.712 117.722 120.500 -0.109 0.000 2.196 2225 R HA 0.326 4.666 4.340 0.000 0.000 0.186 2225 R C 0.406 176.616 176.300 -0.149 0.000 1.163 2225 R CA 0.377 56.405 56.100 -0.121 0.000 1.146 2225 R CB -0.074 30.190 30.300 -0.060 0.000 1.113 2225 R HN 0.086 nan 8.270 nan 0.000 0.513 2226 S N 0.000 115.635 115.700 -0.108 0.000 0.000 2226 S HA 0.000 4.470 4.470 0.000 0.000 0.000 2226 S CA 0.000 58.141 58.200 -0.098 0.000 0.000 2226 S CB 0.000 63.162 63.200 -0.064 0.000 0.000 2226 S HN 0.000 nan 8.310 nan 0.000 0.000