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_G 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 0.000 177.394 177.300 0.157 0.000 1.155 2172 P CA 0.000 63.165 63.100 0.108 0.000 0.800 2172 P CB 0.000 31.708 31.700 0.014 0.000 0.726 2173 T N 0.894 115.522 114.554 0.124 0.000 2.896 2173 T HA -0.015 4.334 4.350 -0.002 0.000 0.263 2173 T C 1.520 176.319 174.700 0.165 0.000 1.050 2173 T CA 1.557 63.726 62.100 0.114 0.000 1.140 2173 T CB 0.047 68.951 68.868 0.060 0.000 0.877 2173 T HN 0.326 nan 8.240 nan 0.000 0.457 2174 E N 0.224 120.523 120.200 0.164 0.000 2.150 2174 E HA -0.059 4.289 4.350 -0.002 0.000 0.193 2174 E C 1.715 178.446 176.600 0.218 0.000 0.985 2174 E CA 0.766 57.266 56.400 0.167 0.000 0.814 2174 E CB -0.194 29.571 29.700 0.109 0.000 0.752 2174 E HN 0.427 nan 8.360 nan 0.000 0.466 2175 F N 1.633 121.642 119.950 0.098 0.000 2.084 2175 F HA -0.145 4.381 4.527 -0.002 0.000 0.296 2175 F C 2.516 178.370 175.800 0.090 0.000 1.111 2175 F CA 1.476 59.527 58.000 0.084 0.000 1.224 2175 F CB -0.149 38.883 39.000 0.054 0.000 0.991 2175 F HN -0.031 nan 8.300 nan 0.000 0.471 2176 E N -0.913 119.458 120.200 0.284 0.000 2.085 2176 E HA -0.324 4.025 4.350 -0.002 0.000 0.194 2176 E C 2.226 178.914 176.600 0.146 0.000 0.994 2176 E CA 1.557 58.062 56.400 0.176 0.000 0.801 2176 E CB -0.445 29.340 29.700 0.142 0.000 0.743 2176 E HN 0.498 nan 8.360 nan 0.000 0.453 2177 Y N 0.963 121.299 120.300 0.059 0.000 2.070 2177 Y HA -0.282 4.267 4.550 -0.002 0.000 0.280 2177 Y C 2.211 178.122 175.900 0.017 0.000 1.148 2177 Y CA 1.929 60.050 58.100 0.034 0.000 1.125 2177 Y CB -0.646 37.829 38.460 0.025 0.000 0.975 2177 Y HN 0.173 nan 8.280 nan 0.000 0.492 2178 L N 0.843 122.100 121.223 0.057 0.000 2.013 2178 L HA -0.248 4.091 4.340 -0.002 0.000 0.212 2178 L C 2.449 179.276 176.870 -0.072 0.000 1.073 2178 L CA 2.005 56.808 54.840 -0.062 0.000 0.753 2178 L CB -0.763 41.226 42.059 -0.116 0.000 0.890 2178 L HN 0.177 nan 8.230 nan 0.000 0.432 2179 R N -0.748 119.745 120.500 -0.012 0.000 2.091 2179 R HA -0.168 4.171 4.340 -0.002 0.000 0.238 2179 R C 2.388 178.706 176.300 0.031 0.000 1.136 2179 R CA 1.332 57.451 56.100 0.031 0.000 0.959 2179 R CB -0.330 30.011 30.300 0.068 0.000 0.856 2179 R HN 0.233 nan 8.270 nan 0.000 0.437 2180 K N 0.621 121.006 120.400 -0.026 0.000 2.002 2180 K HA -0.100 4.219 4.320 -0.002 0.000 0.209 2180 K C 1.893 178.482 176.600 -0.018 0.000 1.048 2180 K CA 1.416 57.686 56.287 -0.028 0.000 0.930 2180 K CB -0.334 32.110 32.500 -0.094 0.000 0.714 2180 K HN 0.050 nan 8.250 nan 0.000 0.438 2181 V N 1.670 121.482 119.914 -0.170 0.000 2.626 2181 V HA -0.209 3.910 4.120 -0.002 0.000 0.252 2181 V C 2.384 178.468 176.094 -0.017 0.000 1.067 2181 V CA 0.925 63.135 62.300 -0.149 0.000 1.081 2181 V CB -0.307 31.333 31.823 -0.304 0.000 0.686 2181 V HN 0.187 nan 8.190 nan 0.000 0.468 2182 L N -0.885 120.346 121.223 0.013 0.000 2.072 2182 L HA -0.037 4.302 4.340 -0.002 0.000 0.205 2182 L C 2.109 179.069 176.870 0.148 0.000 1.079 2182 L CA 1.765 56.649 54.840 0.073 0.000 0.752 2182 L CB -1.101 40.991 42.059 0.056 0.000 0.906 2182 L HN 0.376 nan 8.230 nan 0.000 0.436 2183 F N 0.775 120.736 119.950 0.018 0.000 2.069 2183 F HA -0.264 4.262 4.527 -0.002 0.000 0.298 2183 F C 2.487 178.298 175.800 0.019 0.000 1.113 2183 F CA 1.965 59.976 58.000 0.018 0.000 1.214 2183 F CB -0.215 38.785 39.000 -0.000 0.000 0.978 2183 F HN 0.129 nan 8.300 nan 0.000 0.474 2184 E N -0.518 119.698 120.200 0.026 0.000 2.058 2184 E HA -0.288 4.061 4.350 -0.002 0.000 0.194 2184 E C 2.072 178.609 176.600 -0.106 0.000 0.997 2184 E CA 1.824 58.185 56.400 -0.065 0.000 0.801 2184 E CB -0.935 28.791 29.700 0.043 0.000 0.746 2184 E HN 0.629 nan 8.360 nan 0.000 0.450 2185 Y N 0.167 120.389 120.300 -0.129 0.000 2.145 2185 Y HA -0.159 4.390 4.550 -0.002 0.000 0.286 2185 Y C 1.974 177.789 175.900 -0.140 0.000 1.145 2185 Y CA 1.888 59.919 58.100 -0.115 0.000 1.148 2185 Y CB -0.175 38.232 38.460 -0.089 0.000 0.981 2185 Y HN 0.038 nan 8.280 nan 0.000 0.507 2186 M N -0.655 118.847 119.600 -0.163 0.000 2.630 2186 M HA -0.120 4.358 4.480 -0.002 0.000 0.254 2186 M C 0.927 177.031 176.300 -0.326 0.000 1.092 2186 M CA 0.749 55.907 55.300 -0.236 0.000 1.087 2186 M CB 0.017 32.568 32.600 -0.082 0.000 1.453 2186 M HN 0.278 nan 8.290 nan 0.000 0.509 2187 M N -0.720 118.636 119.600 -0.406 0.000 2.383 2187 M HA 0.257 4.736 4.480 -0.002 0.000 0.247 2187 M C 1.161 177.298 176.300 -0.272 0.000 1.117 2187 M CA 0.345 55.417 55.300 -0.380 0.000 0.995 2187 M CB -0.389 31.892 32.600 -0.533 0.000 1.480 2187 M HN 0.451 nan 8.290 nan 0.000 0.485 2188 G N 2.007 110.628 108.800 -0.299 0.000 2.143 2188 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.248 2188 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.248 2188 G C 0.005 174.800 174.900 -0.176 0.000 0.991 2188 G CA -0.019 44.930 45.100 -0.252 0.000 0.689 2188 G HN 0.459 nan 8.290 nan 0.000 0.522 2189 R N -0.305 120.102 120.500 -0.155 0.000 2.393 2189 R HA 0.558 4.897 4.340 -0.002 0.000 0.310 2189 R C 0.470 176.741 176.300 -0.049 0.000 0.968 2189 R CA -0.665 55.383 56.100 -0.086 0.000 0.867 2189 R CB 1.017 31.278 30.300 -0.065 0.000 1.124 2189 R HN 0.121 nan 8.270 nan 0.000 0.450 2190 E N 0.871 121.055 120.200 -0.027 0.000 2.269 2190 E HA -0.222 4.127 4.350 -0.002 0.000 0.223 2190 E C 0.877 177.496 176.600 0.032 0.000 1.244 2190 E CA 1.202 57.604 56.400 0.002 0.000 0.713 2190 E CB -1.118 28.587 29.700 0.009 0.000 1.178 2190 E HN 0.887 nan 8.360 nan 0.000 0.370 2191 T N -2.509 112.056 114.554 0.017 0.000 2.759 2191 T HA -0.277 4.072 4.350 -0.002 0.000 0.269 2191 T C 1.725 176.538 174.700 0.189 0.000 1.042 2191 T CA 1.420 63.582 62.100 0.102 0.000 1.140 2191 T CB -0.103 68.714 68.868 -0.086 0.000 0.864 2191 T HN 0.216 nan 8.240 nan 0.000 0.455 2192 K N 1.327 121.780 120.400 0.088 0.000 2.097 2192 K HA -0.014 4.305 4.320 -0.002 0.000 0.205 2192 K C 2.300 178.920 176.600 0.034 0.000 1.050 2192 K CA 1.845 58.168 56.287 0.060 0.000 0.938 2192 K CB -0.974 31.546 32.500 0.033 0.000 0.718 2192 K HN 0.427 nan 8.250 nan 0.000 0.442 2193 T N 1.125 115.698 114.554 0.033 0.000 2.812 2193 T HA -0.034 4.315 4.350 -0.002 0.000 0.264 2193 T C 1.646 176.348 174.700 0.003 0.000 1.042 2193 T CA 1.262 63.371 62.100 0.015 0.000 1.140 2193 T CB -0.082 68.797 68.868 0.019 0.000 0.870 2193 T HN 0.097 nan 8.240 nan 0.000 0.445 2194 M N 1.440 121.059 119.600 0.031 0.000 2.149 2194 M HA 0.022 4.501 4.480 -0.002 0.000 0.261 2194 M C 2.770 178.995 176.300 -0.125 0.000 1.064 2194 M CA 1.206 56.506 55.300 -0.001 0.000 1.102 2194 M CB -1.484 31.188 32.600 0.120 0.000 1.369 2194 M HN 0.309 nan 8.290 nan 0.000 0.408 2195 A N 0.487 123.231 122.820 -0.126 0.000 1.933 2195 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 2195 A C 2.305 179.752 177.584 -0.229 0.000 1.175 2195 A CA 1.670 53.540 52.037 -0.279 0.000 0.628 2195 A CB -0.492 18.418 19.000 -0.151 0.000 0.814 2195 A HN 0.493 nan 8.150 nan 0.000 0.444 2196 K N -0.564 119.761 120.400 -0.125 0.000 2.025 2196 K HA -0.072 4.247 4.320 -0.002 0.000 0.207 2196 K C 1.988 178.536 176.600 -0.087 0.000 1.049 2196 K CA 1.387 57.615 56.287 -0.097 0.000 0.933 2196 K CB -0.485 31.988 32.500 -0.045 0.000 0.714 2196 K HN 0.400 nan 8.250 nan 0.000 0.438 2197 V N 1.099 120.977 119.914 -0.059 0.000 2.515 2197 V HA -0.167 3.952 4.120 -0.002 0.000 0.250 2197 V C 1.825 177.893 176.094 -0.044 0.000 1.058 2197 V CA 1.325 63.621 62.300 -0.007 0.000 1.064 2197 V CB -0.298 31.561 31.823 0.062 0.000 0.675 2197 V HN 0.239 nan 8.190 nan 0.000 0.461 2198 I N 1.761 122.243 120.570 -0.146 0.000 2.179 2198 I HA -0.211 3.958 4.170 -0.002 0.000 0.242 2198 I C 2.793 178.782 176.117 -0.213 0.000 1.088 2198 I CA 2.239 63.425 61.300 -0.191 0.000 1.357 2198 I CB -0.727 37.073 38.000 -0.334 0.000 1.051 2198 I HN 0.563 nan 8.210 nan 0.000 0.409 2199 T N -3.014 111.311 114.554 -0.382 0.000 2.962 2199 T HA -0.081 4.267 4.350 -0.002 0.000 0.270 2199 T C 1.671 176.356 174.700 -0.026 0.000 1.088 2199 T CA 1.496 63.325 62.100 -0.453 0.000 1.127 2199 T CB -0.532 67.986 68.868 -0.583 0.000 0.883 2199 T HN 0.229 nan 8.240 nan 0.000 0.493 2200 T N 1.667 116.204 114.554 -0.027 0.000 2.852 2200 T HA 0.069 4.418 4.350 -0.002 0.000 0.256 2200 T C 2.166 176.901 174.700 0.057 0.000 1.038 2200 T CA 0.845 62.961 62.100 0.027 0.000 1.141 2200 T CB -0.445 68.430 68.868 0.013 0.000 0.869 2200 T HN 0.228 nan 8.240 nan 0.000 0.439 2201 V N 1.823 121.771 119.914 0.056 0.000 2.332 2201 V HA -0.080 4.038 4.120 -0.002 0.000 0.248 2201 V C 2.232 178.365 176.094 0.065 0.000 1.055 2201 V CA 1.519 63.855 62.300 0.061 0.000 1.038 2201 V CB -0.601 31.269 31.823 0.078 0.000 0.651 2201 V HN 0.439 nan 8.190 nan 0.000 0.450 2202 L N -0.706 120.593 121.223 0.127 0.000 2.591 2202 L HA 0.125 4.464 4.340 -0.002 0.000 0.228 2202 L C 0.790 177.743 176.870 0.138 0.000 1.133 2202 L CA 0.191 55.117 54.840 0.145 0.000 0.880 2202 L CB -0.449 41.775 42.059 0.275 0.000 1.033 2202 L HN 0.361 nan 8.230 nan 0.000 0.450 2203 K N 0.073 120.571 120.400 0.162 0.000 3.244 2203 K HA -0.208 4.111 4.320 -0.002 0.000 0.270 2203 K C -0.422 176.260 176.600 0.137 0.000 1.016 2203 K CA 0.149 56.506 56.287 0.117 0.000 0.754 2203 K CB -1.797 30.728 32.500 0.042 0.000 1.326 2203 K HN 0.006 nan 8.250 nan 0.000 0.465 2204 F N 1.808 121.743 119.950 -0.025 0.000 2.563 2204 F HA 0.080 4.606 4.527 -0.002 0.000 0.363 2204 F C -0.776 175.014 175.800 -0.017 0.000 1.123 2204 F CA -1.571 56.414 58.000 -0.024 0.000 1.307 2204 F CB -0.086 38.895 39.000 -0.031 0.000 1.115 2204 F HN 0.102 nan 8.300 nan 0.000 0.592 2205 P HA -0.032 nan 4.420 nan 0.000 0.269 2205 P C 0.134 177.490 177.300 0.094 0.000 1.217 2205 P CA -0.141 62.998 63.100 0.065 0.000 0.783 2205 P CB 0.877 32.591 31.700 0.023 0.000 0.898 2206 D N 0.858 121.293 120.400 0.058 0.000 2.097 2206 D HA -0.173 4.466 4.640 -0.002 0.000 0.195 2206 D C 1.407 177.736 176.300 0.048 0.000 0.989 2206 D CA 1.669 55.698 54.000 0.049 0.000 0.827 2206 D CB -0.504 40.314 40.800 0.031 0.000 0.966 2206 D HN 0.528 nan 8.370 nan 0.000 0.456 2207 D N 1.240 121.666 120.400 0.044 0.000 2.106 2207 D HA -0.237 4.401 4.640 -0.002 0.000 0.191 2207 D C 1.895 178.227 176.300 0.054 0.000 0.997 2207 D CA 1.378 55.402 54.000 0.040 0.000 0.834 2207 D CB -0.943 39.876 40.800 0.032 0.000 0.956 2207 D HN 0.308 nan 8.370 nan 0.000 0.448 2208 Q N -0.123 119.728 119.800 0.085 0.000 2.050 2208 Q HA -0.102 4.236 4.340 -0.002 0.000 0.202 2208 Q C 2.429 178.486 176.000 0.095 0.000 0.980 2208 Q CA 1.863 57.739 55.803 0.122 0.000 0.840 2208 Q CB -0.435 28.438 28.738 0.224 0.000 0.898 2208 Q HN 0.361 nan 8.270 nan 0.000 0.424 2209 T N 1.212 115.821 114.554 0.091 0.000 2.665 2209 T HA -0.257 4.091 4.350 -0.002 0.000 0.268 2209 T C 1.789 176.478 174.700 -0.018 0.000 1.035 2209 T CA 1.694 63.789 62.100 -0.009 0.000 1.151 2209 T CB -0.262 68.605 68.868 -0.001 0.000 0.862 2209 T HN 0.349 nan 8.240 nan 0.000 0.438 2210 Q N 0.302 120.107 119.800 0.008 0.000 2.170 2210 Q HA -0.175 4.164 4.340 -0.002 0.000 0.203 2210 Q C 2.229 178.232 176.000 0.006 0.000 0.976 2210 Q CA 1.377 57.182 55.803 0.004 0.000 0.858 2210 Q CB -0.031 28.714 28.738 0.011 0.000 0.907 2210 Q HN 0.217 nan 8.270 nan 0.000 0.433 2211 K N 0.792 121.201 120.400 0.015 0.000 2.026 2211 K HA -0.095 4.224 4.320 -0.002 0.000 0.208 2211 K C 1.755 178.361 176.600 0.009 0.000 1.048 2211 K CA 1.518 57.816 56.287 0.018 0.000 0.929 2211 K CB -0.332 32.187 32.500 0.032 0.000 0.713 2211 K HN 0.296 nan 8.250 nan 0.000 0.439 2212 I N 0.508 121.074 120.570 -0.007 0.000 2.226 2212 I HA -0.177 3.991 4.170 -0.002 0.000 0.245 2212 I C 0.477 176.581 176.117 -0.022 0.000 1.100 2212 I CA 0.609 61.893 61.300 -0.026 0.000 1.374 2212 I CB -0.135 37.808 38.000 -0.096 0.000 1.057 2212 I HN 0.004 nan 8.210 nan 0.000 0.413 2213 L N 1.811 123.016 121.223 -0.030 0.000 2.312 2213 L HA 0.182 4.521 4.340 -0.002 0.000 0.287 2213 L C 0.503 177.372 176.870 -0.002 0.000 1.091 2213 L CA 0.561 55.390 54.840 -0.018 0.000 0.846 2213 L CB 0.505 42.547 42.059 -0.028 0.000 1.219 2213 L HN 0.328 nan 8.230 nan 0.000 0.439 2214 E N 0.777 120.983 120.200 0.009 0.000 1.416 2214 E HA -0.146 4.202 4.350 -0.002 0.000 0.227 2214 E C 1.479 178.094 176.600 0.026 0.000 1.060 2214 E CA 0.006 56.415 56.400 0.016 0.000 1.299 2214 E CB -0.200 29.509 29.700 0.014 0.000 4.485 2214 E HN 0.555 nan 8.360 nan 0.000 0.757 2215 R N 1.614 122.130 120.500 0.026 0.000 2.075 2215 R HA -0.131 4.208 4.340 -0.002 0.000 0.232 2215 R C 1.984 178.310 176.300 0.043 0.000 1.126 2215 R CA 2.067 58.188 56.100 0.034 0.000 0.963 2215 R CB 0.028 30.347 30.300 0.031 0.000 0.858 2215 R HN -0.040 nan 8.270 nan 0.000 0.435 2216 E N 0.835 121.060 120.200 0.040 0.000 2.118 2216 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 2216 E C 1.416 178.042 176.600 0.043 0.000 0.992 2216 E CA 1.757 58.185 56.400 0.048 0.000 0.804 2216 E CB -0.146 29.581 29.700 0.045 0.000 0.741 2216 E HN 0.329 nan 8.360 nan 0.000 0.458 2217 D N -0.646 119.774 120.400 0.034 0.000 2.117 2217 D HA -0.087 4.552 4.640 -0.002 0.000 0.198 2217 D C 1.694 178.021 176.300 0.045 0.000 0.982 2217 D CA 1.387 55.405 54.000 0.030 0.000 0.828 2217 D CB -0.238 40.573 40.800 0.018 0.000 0.967 2217 D HN 0.276 nan 8.370 nan 0.000 0.464 2218 A N 0.932 123.788 122.820 0.059 0.000 2.070 2218 A HA -0.174 4.144 4.320 -0.002 0.000 0.220 2218 A C 2.093 179.776 177.584 0.165 0.000 1.159 2218 A CA 1.243 53.338 52.037 0.096 0.000 0.656 2218 A CB -0.282 18.771 19.000 0.090 0.000 0.800 2218 A HN 0.014 nan 8.150 nan 0.000 0.453 2219 R N -0.147 120.429 120.500 0.126 0.000 2.200 2219 R HA 0.186 4.525 4.340 -0.002 0.000 0.208 2219 R C 1.495 177.891 176.300 0.160 0.000 1.033 2219 R CA 0.934 57.125 56.100 0.151 0.000 1.000 2219 R CB -0.785 29.559 30.300 0.073 0.000 0.906 2219 R HN 0.489 nan 8.270 nan 0.000 0.462 2220 L N -0.245 121.032 121.223 0.090 0.000 2.313 2220 L HA 0.022 4.360 4.340 -0.002 0.000 0.214 2220 L C 2.031 178.896 176.870 -0.008 0.000 1.119 2220 L CA 0.766 55.631 54.840 0.042 0.000 0.809 2220 L CB -0.236 41.831 42.059 0.013 0.000 0.933 2220 L HN 0.218 nan 8.230 nan 0.000 0.449 2221 M N -1.060 118.509 119.600 -0.052 0.000 2.346 2221 M HA -0.137 4.342 4.480 -0.002 0.000 0.263 2221 M C 0.084 176.032 176.300 -0.587 0.000 1.064 2221 M CA 1.581 56.683 55.300 -0.330 0.000 1.083 2221 M CB -0.166 32.157 32.600 -0.462 0.000 1.399 2221 M HN 0.018 nan 8.290 nan 0.000 0.435 2222 F N 0.000 119.942 119.950 -0.013 0.000 2.286 2222 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 2222 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 2222 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 2222 F HN 0.000 nan 8.300 nan 0.000 0.574