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_E 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 0.000 177.437 177.300 0.229 0.000 1.155 2172 P CA 0.000 63.250 63.100 0.250 0.000 0.800 2172 P CB 0.000 31.759 31.700 0.098 0.000 0.726 2173 T N 1.022 115.668 114.554 0.152 0.000 2.942 2173 T HA 0.007 4.357 4.350 -0.000 0.000 0.265 2173 T C 1.521 176.302 174.700 0.137 0.000 1.062 2173 T CA 1.484 63.652 62.100 0.114 0.000 1.139 2173 T CB 0.042 68.941 68.868 0.052 0.000 0.883 2173 T HN 0.370 nan 8.240 nan 0.000 0.468 2174 E N 0.293 120.563 120.200 0.117 0.000 2.208 2174 E HA 0.012 4.361 4.350 -0.000 0.000 0.193 2174 E C 1.563 178.213 176.600 0.083 0.000 0.988 2174 E CA 0.589 57.030 56.400 0.068 0.000 0.828 2174 E CB -0.198 29.478 29.700 -0.041 0.000 0.763 2174 E HN 0.470 nan 8.360 nan 0.000 0.478 2175 F N 1.584 121.593 119.950 0.098 0.000 2.163 2175 F HA -0.112 4.414 4.527 -0.000 0.000 0.297 2175 F C 2.471 178.323 175.800 0.087 0.000 1.094 2175 F CA 1.193 59.243 58.000 0.084 0.000 1.290 2175 F CB 0.055 39.087 39.000 0.054 0.000 1.017 2175 F HN -0.029 nan 8.300 nan 0.000 0.483 2176 E N -0.934 119.426 120.200 0.265 0.000 2.150 2176 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 2176 E C 2.062 178.751 176.600 0.148 0.000 0.985 2176 E CA 0.918 57.419 56.400 0.169 0.000 0.814 2176 E CB -0.241 29.539 29.700 0.132 0.000 0.752 2176 E HN 0.481 nan 8.360 nan 0.000 0.466 2177 Y N 0.983 121.311 120.300 0.046 0.000 2.089 2177 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 2177 Y C 2.153 178.059 175.900 0.010 0.000 1.139 2177 Y CA 1.726 59.837 58.100 0.019 0.000 1.123 2177 Y CB -0.578 37.880 38.460 -0.002 0.000 0.980 2177 Y HN 0.125 nan 8.280 nan 0.000 0.493 2178 L N 0.832 122.083 121.223 0.047 0.000 2.043 2178 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 2178 L C 2.412 179.257 176.870 -0.042 0.000 1.075 2178 L CA 1.918 56.727 54.840 -0.052 0.000 0.752 2178 L CB -0.753 41.264 42.059 -0.069 0.000 0.891 2178 L HN 0.170 nan 8.230 nan 0.000 0.432 2179 R N -0.825 119.690 120.500 0.026 0.000 2.081 2179 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 2179 R C 2.360 178.688 176.300 0.047 0.000 1.131 2179 R CA 1.170 57.305 56.100 0.058 0.000 0.960 2179 R CB -0.291 30.058 30.300 0.082 0.000 0.856 2179 R HN 0.196 nan 8.270 nan 0.000 0.436 2180 K N 0.619 121.010 120.400 -0.014 0.000 2.026 2180 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 2180 K C 1.882 178.477 176.600 -0.008 0.000 1.048 2180 K CA 1.352 57.630 56.287 -0.015 0.000 0.929 2180 K CB -0.235 32.219 32.500 -0.076 0.000 0.713 2180 K HN 0.046 nan 8.250 nan 0.000 0.439 2181 V N 1.570 121.389 119.914 -0.158 0.000 2.358 2181 V HA -0.226 3.893 4.120 -0.000 0.000 0.246 2181 V C 2.493 178.578 176.094 -0.014 0.000 1.047 2181 V CA 1.070 63.279 62.300 -0.151 0.000 1.035 2181 V CB -0.390 31.248 31.823 -0.307 0.000 0.658 2181 V HN 0.176 nan 8.190 nan 0.000 0.452 2182 L N -0.662 120.568 121.223 0.012 0.000 2.046 2182 L HA -0.151 4.188 4.340 -0.000 0.000 0.208 2182 L C 2.192 179.156 176.870 0.157 0.000 1.077 2182 L CA 1.928 56.817 54.840 0.082 0.000 0.747 2182 L CB -1.240 40.864 42.059 0.075 0.000 0.896 2182 L HN 0.392 nan 8.230 nan 0.000 0.432 2183 F N 0.728 120.692 119.950 0.024 0.000 2.069 2183 F HA -0.272 4.255 4.527 0.000 0.000 0.298 2183 F C 2.501 178.315 175.800 0.024 0.000 1.113 2183 F CA 2.010 60.023 58.000 0.022 0.000 1.214 2183 F CB -0.290 38.712 39.000 0.003 0.000 0.978 2183 F HN 0.122 nan 8.300 nan 0.000 0.474 2184 E N -0.480 119.711 120.200 -0.015 0.000 2.049 2184 E HA -0.286 4.064 4.350 -0.000 0.000 0.198 2184 E C 2.078 178.614 176.600 -0.107 0.000 1.007 2184 E CA 1.917 58.256 56.400 -0.102 0.000 0.809 2184 E CB -0.975 28.738 29.700 0.022 0.000 0.749 2184 E HN 0.612 nan 8.360 nan 0.000 0.450 2185 Y N 0.458 120.678 120.300 -0.133 0.000 2.070 2185 Y HA -0.242 4.308 4.550 -0.000 0.000 0.280 2185 Y C 2.100 177.918 175.900 -0.138 0.000 1.148 2185 Y CA 2.191 60.222 58.100 -0.115 0.000 1.125 2185 Y CB -0.357 38.051 38.460 -0.088 0.000 0.975 2185 Y HN 0.048 nan 8.280 nan 0.000 0.492 2186 M N -0.738 118.799 119.600 -0.105 0.000 2.435 2186 M HA -0.215 4.265 4.480 -0.000 0.000 0.262 2186 M C 1.214 177.335 176.300 -0.298 0.000 1.065 2186 M CA 1.090 56.268 55.300 -0.203 0.000 1.076 2186 M CB -0.206 32.362 32.600 -0.052 0.000 1.403 2186 M HN 0.312 nan 8.290 nan 0.000 0.454 2187 M N -0.571 118.798 119.600 -0.384 0.000 2.494 2187 M HA 0.205 4.685 4.480 -0.000 0.000 0.232 2187 M C 1.229 177.367 176.300 -0.271 0.000 1.137 2187 M CA 0.387 55.459 55.300 -0.379 0.000 1.012 2187 M CB -0.782 31.472 32.600 -0.577 0.000 1.567 2187 M HN 0.487 nan 8.290 nan 0.000 0.486 2188 G N 1.778 110.406 108.800 -0.288 0.000 2.143 2188 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 2188 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 2188 G C 0.097 174.898 174.900 -0.165 0.000 0.991 2188 G CA -0.014 44.942 45.100 -0.240 0.000 0.689 2188 G HN 0.460 nan 8.290 nan 0.000 0.522 2189 R N -0.085 120.327 120.500 -0.148 0.000 2.229 2189 R HA 0.507 4.846 4.340 -0.000 0.000 0.332 2189 R C 0.539 176.816 176.300 -0.038 0.000 0.989 2189 R CA -0.493 55.558 56.100 -0.082 0.000 0.842 2189 R CB 0.863 31.119 30.300 -0.074 0.000 1.119 2189 R HN 0.183 nan 8.270 nan 0.000 0.456 2190 E N 0.949 121.137 120.200 -0.020 0.000 2.360 2190 E HA -0.232 4.117 4.350 -0.000 0.000 0.238 2190 E C 0.996 177.622 176.600 0.043 0.000 1.186 2190 E CA 1.159 57.563 56.400 0.008 0.000 0.719 2190 E CB -1.123 28.584 29.700 0.011 0.000 1.236 2190 E HN 0.889 nan 8.360 nan 0.000 0.386 2191 T N -2.243 112.333 114.554 0.036 0.000 2.685 2191 T HA -0.340 4.009 4.350 -0.000 0.000 0.268 2191 T C 1.742 176.558 174.700 0.194 0.000 1.034 2191 T CA 1.585 63.767 62.100 0.138 0.000 1.149 2191 T CB -0.155 68.696 68.868 -0.028 0.000 0.860 2191 T HN 0.215 nan 8.240 nan 0.000 0.449 2192 K N 1.269 121.724 120.400 0.092 0.000 2.097 2192 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 2192 K C 2.339 178.957 176.600 0.031 0.000 1.049 2192 K CA 1.936 58.259 56.287 0.060 0.000 0.933 2192 K CB -0.997 31.525 32.500 0.036 0.000 0.717 2192 K HN 0.517 nan 8.250 nan 0.000 0.442 2193 T N 1.092 115.663 114.554 0.029 0.000 2.770 2193 T HA -0.057 4.292 4.350 -0.000 0.000 0.263 2193 T C 1.688 176.380 174.700 -0.012 0.000 1.039 2193 T CA 1.297 63.401 62.100 0.007 0.000 1.142 2193 T CB -0.105 68.770 68.868 0.012 0.000 0.868 2193 T HN 0.074 nan 8.240 nan 0.000 0.435 2194 M N 1.620 121.227 119.600 0.012 0.000 2.106 2194 M HA -0.044 4.436 4.480 -0.000 0.000 0.259 2194 M C 2.813 179.005 176.300 -0.179 0.000 1.068 2194 M CA 1.542 56.819 55.300 -0.037 0.000 1.100 2194 M CB -1.652 31.002 32.600 0.090 0.000 1.351 2194 M HN 0.332 nan 8.290 nan 0.000 0.404 2195 A N 0.391 123.100 122.820 -0.184 0.000 1.917 2195 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 2195 A C 2.291 179.729 177.584 -0.243 0.000 1.182 2195 A CA 1.980 53.827 52.037 -0.316 0.000 0.633 2195 A CB -0.602 18.309 19.000 -0.147 0.000 0.819 2195 A HN 0.538 nan 8.150 nan 0.000 0.448 2196 K N -0.611 119.708 120.400 -0.136 0.000 2.057 2196 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 2196 K C 2.000 178.534 176.600 -0.110 0.000 1.049 2196 K CA 1.446 57.669 56.287 -0.107 0.000 0.931 2196 K CB -0.509 31.959 32.500 -0.053 0.000 0.714 2196 K HN 0.443 nan 8.250 nan 0.000 0.440 2197 V N 0.881 120.740 119.914 -0.093 0.000 2.453 2197 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 2197 V C 1.852 177.886 176.094 -0.099 0.000 1.048 2197 V CA 1.251 63.521 62.300 -0.051 0.000 1.049 2197 V CB -0.290 31.539 31.823 0.009 0.000 0.672 2197 V HN 0.227 nan 8.190 nan 0.000 0.457 2198 I N 1.894 122.342 120.570 -0.204 0.000 2.142 2198 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 2198 I C 2.833 178.755 176.117 -0.326 0.000 1.078 2198 I CA 2.333 63.475 61.300 -0.263 0.000 1.343 2198 I CB -0.763 36.997 38.000 -0.401 0.000 1.046 2198 I HN 0.561 nan 8.210 nan 0.000 0.405 2199 T N -3.020 111.260 114.554 -0.458 0.000 2.962 2199 T HA -0.104 4.246 4.350 -0.000 0.000 0.270 2199 T C 1.678 176.277 174.700 -0.169 0.000 1.088 2199 T CA 1.612 63.375 62.100 -0.561 0.000 1.127 2199 T CB -0.566 67.989 68.868 -0.521 0.000 0.883 2199 T HN 0.239 nan 8.240 nan 0.000 0.493 2200 T N 1.418 115.910 114.554 -0.105 0.000 2.894 2200 T HA 0.101 4.451 4.350 -0.000 0.000 0.258 2200 T C 2.153 176.856 174.700 0.005 0.000 1.043 2200 T CA 0.697 62.782 62.100 -0.025 0.000 1.141 2200 T CB -0.330 68.525 68.868 -0.022 0.000 0.873 2200 T HN 0.230 nan 8.240 nan 0.000 0.449 2201 V N 1.805 121.718 119.914 -0.001 0.000 2.295 2201 V HA -0.031 4.088 4.120 -0.000 0.000 0.246 2201 V C 2.111 178.219 176.094 0.024 0.000 1.049 2201 V CA 1.444 63.751 62.300 0.012 0.000 1.024 2201 V CB -0.541 31.300 31.823 0.030 0.000 0.648 2201 V HN 0.442 nan 8.190 nan 0.000 0.447 2202 L N -0.393 120.879 121.223 0.081 0.000 2.627 2202 L HA 0.140 4.480 4.340 -0.000 0.000 0.232 2202 L C 0.690 177.706 176.870 0.243 0.000 1.150 2202 L CA 0.078 55.026 54.840 0.181 0.000 0.917 2202 L CB -0.634 41.652 42.059 0.378 0.000 1.104 2202 L HN 0.369 nan 8.230 nan 0.000 0.445 2203 K N 0.030 120.540 120.400 0.184 0.000 3.278 2203 K HA -0.219 4.101 4.320 -0.000 0.000 0.270 2203 K C -0.318 176.410 176.600 0.214 0.000 0.955 2203 K CA 0.246 56.622 56.287 0.149 0.000 0.723 2203 K CB -1.741 30.798 32.500 0.066 0.000 1.382 2203 K HN 0.012 nan 8.250 nan 0.000 0.461 2204 F N 1.557 121.491 119.950 -0.027 0.000 2.490 2204 F HA 0.140 4.667 4.527 -0.001 0.000 0.336 2204 F C -0.883 174.906 175.800 -0.017 0.000 1.178 2204 F CA -1.948 56.038 58.000 -0.023 0.000 1.301 2204 F CB -0.170 38.812 39.000 -0.029 0.000 1.175 2204 F HN 0.081 nan 8.300 nan 0.000 0.593 2205 P HA 0.041 nan 4.420 nan 0.000 0.275 2205 P C 0.148 177.499 177.300 0.085 0.000 1.228 2205 P CA -0.228 62.915 63.100 0.071 0.000 0.786 2205 P CB 0.954 32.668 31.700 0.023 0.000 0.927 2206 D N 1.663 122.096 120.400 0.054 0.000 2.154 2206 D HA -0.231 4.409 4.640 -0.000 0.000 0.190 2206 D C 1.398 177.724 176.300 0.044 0.000 1.003 2206 D CA 2.035 56.062 54.000 0.043 0.000 0.849 2206 D CB -0.351 40.465 40.800 0.027 0.000 0.942 2206 D HN 0.575 nan 8.370 nan 0.000 0.446 2207 D N 0.939 121.363 120.400 0.040 0.000 2.103 2207 D HA -0.234 4.406 4.640 -0.000 0.000 0.190 2207 D C 1.906 178.236 176.300 0.051 0.000 0.997 2207 D CA 1.456 55.478 54.000 0.036 0.000 0.833 2207 D CB -1.005 39.811 40.800 0.028 0.000 0.961 2207 D HN 0.320 nan 8.370 nan 0.000 0.447 2208 Q N -0.227 119.619 119.800 0.076 0.000 2.124 2208 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 2208 Q C 2.350 178.420 176.000 0.117 0.000 0.977 2208 Q CA 1.865 57.737 55.803 0.113 0.000 0.850 2208 Q CB -0.268 28.572 28.738 0.170 0.000 0.901 2208 Q HN 0.399 nan 8.270 nan 0.000 0.429 2209 T N 0.697 115.316 114.554 0.109 0.000 2.821 2209 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 2209 T C 1.720 176.424 174.700 0.008 0.000 1.046 2209 T CA 1.223 63.344 62.100 0.034 0.000 1.139 2209 T CB -0.107 68.777 68.868 0.026 0.000 0.871 2209 T HN 0.309 nan 8.240 nan 0.000 0.454 2210 Q N 0.303 120.116 119.800 0.023 0.000 2.172 2210 Q HA -0.093 4.246 4.340 -0.000 0.000 0.200 2210 Q C 2.243 178.253 176.000 0.016 0.000 0.964 2210 Q CA 1.090 56.902 55.803 0.014 0.000 0.855 2210 Q CB 0.014 28.762 28.738 0.017 0.000 0.918 2210 Q HN 0.179 nan 8.270 nan 0.000 0.444 2211 K N 0.767 121.183 120.400 0.026 0.000 2.057 2211 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 2211 K C 1.656 178.270 176.600 0.023 0.000 1.050 2211 K CA 1.289 57.592 56.287 0.027 0.000 0.935 2211 K CB -0.249 32.273 32.500 0.037 0.000 0.715 2211 K HN 0.261 nan 8.250 nan 0.000 0.439 2212 I N 0.348 120.929 120.570 0.018 0.000 2.163 2212 I HA -0.176 3.994 4.170 -0.000 0.000 0.240 2212 I C 0.566 176.683 176.117 -0.001 0.000 1.081 2212 I CA 0.705 62.007 61.300 0.003 0.000 1.353 2212 I CB -0.116 37.858 38.000 -0.043 0.000 1.054 2212 I HN -0.016 nan 8.210 nan 0.000 0.407 2213 L N 1.773 122.989 121.223 -0.012 0.000 2.395 2213 L HA 0.164 4.504 4.340 -0.000 0.000 0.268 2213 L C 0.498 177.372 176.870 0.006 0.000 1.223 2213 L CA 0.560 55.396 54.840 -0.007 0.000 1.093 2213 L CB -0.175 41.872 42.059 -0.019 0.000 1.349 2213 L HN 0.343 nan 8.230 nan 0.000 0.427 2214 E N 0.058 120.267 120.200 0.015 0.000 1.448 2214 E HA -0.097 4.253 4.350 -0.000 0.000 0.223 2214 E C 1.551 178.165 176.600 0.023 0.000 1.059 2214 E CA -0.102 56.309 56.400 0.019 0.000 1.247 2214 E CB 0.012 29.722 29.700 0.017 0.000 4.496 2214 E HN 0.486 nan 8.360 nan 0.000 0.768 2215 R N 1.642 122.155 120.500 0.021 0.000 2.090 2215 R HA -0.101 4.239 4.340 -0.000 0.000 0.228 2215 R C 1.965 178.281 176.300 0.025 0.000 1.110 2215 R CA 1.839 57.951 56.100 0.019 0.000 0.973 2215 R CB 0.142 30.453 30.300 0.020 0.000 0.869 2215 R HN -0.064 nan 8.270 nan 0.000 0.440 2216 E N 1.090 121.310 120.200 0.033 0.000 2.077 2216 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 2216 E C 1.400 178.025 176.600 0.042 0.000 0.989 2216 E CA 1.806 58.233 56.400 0.044 0.000 0.800 2216 E CB -0.203 29.527 29.700 0.050 0.000 0.746 2216 E HN 0.301 nan 8.360 nan 0.000 0.452 2217 D N -0.216 120.206 120.400 0.037 0.000 2.097 2217 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 2217 D C 1.650 177.986 176.300 0.061 0.000 0.989 2217 D CA 1.592 55.617 54.000 0.041 0.000 0.827 2217 D CB -0.363 40.456 40.800 0.032 0.000 0.966 2217 D HN 0.301 nan 8.370 nan 0.000 0.456 2218 A N 0.817 123.672 122.820 0.058 0.000 2.234 2218 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 2218 A C 2.033 179.685 177.584 0.113 0.000 1.167 2218 A CA 1.294 53.381 52.037 0.082 0.000 0.698 2218 A CB -0.294 18.735 19.000 0.048 0.000 0.779 2218 A HN 0.034 nan 8.150 nan 0.000 0.475 2219 R N -0.224 120.326 120.500 0.085 0.000 2.156 2219 R HA 0.222 4.562 4.340 -0.000 0.000 0.207 2219 R C 1.526 177.926 176.300 0.168 0.000 1.040 2219 R CA 0.924 57.075 56.100 0.084 0.000 1.013 2219 R CB -0.832 29.483 30.300 0.026 0.000 0.931 2219 R HN 0.422 nan 8.270 nan 0.000 0.465 2220 L N 0.423 121.720 121.223 0.123 0.000 2.450 2220 L HA -0.024 4.316 4.340 -0.000 0.000 0.224 2220 L C 1.754 178.683 176.870 0.098 0.000 1.149 2220 L CA 0.877 55.774 54.840 0.095 0.000 0.816 2220 L CB -0.248 41.842 42.059 0.052 0.000 0.932 2220 L HN 0.270 nan 8.230 nan 0.000 0.449 2221 M N -1.309 118.395 119.600 0.173 0.000 2.686 2221 M HA 0.002 4.481 4.480 -0.000 0.000 0.246 2221 M C -0.336 175.765 176.300 -0.332 0.000 1.096 2221 M CA 0.975 56.263 55.300 -0.018 0.000 1.076 2221 M CB 0.039 32.674 32.600 0.059 0.000 1.504 2221 M HN 0.002 nan 8.290 nan 0.000 0.524 2222 F N 0.000 119.943 119.950 -0.012 0.000 2.286 2222 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 2222 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 2222 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 2222 F HN 0.000 nan 8.300 nan 0.000 0.574