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 2beq_1_F DATA FIRST_RESID 1148 DATA SEQUENCE LGDISGINAS VVNIQKEIDR LNEVAKNLNE SLIDLQELGK YEQYIK 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 1148 L HA 0.000 nan 4.340 nan 0.000 0.249 1148 L C 0.000 176.870 176.870 0.000 0.000 1.165 1148 L CA 0.000 54.840 54.840 0.000 0.000 0.813 1148 L CB 0.000 42.059 42.059 0.000 0.000 0.961 1149 G N 0.016 108.816 108.800 0.000 0.000 2.527 1149 G HA2 0.279 4.239 3.960 -0.000 0.000 0.248 1149 G HA3 0.279 4.239 3.960 -0.000 0.000 0.248 1149 G C -0.389 174.511 174.900 -0.000 0.000 1.231 1149 G CA -0.084 45.016 45.100 -0.000 0.000 0.838 1149 G HN 0.734 nan 8.290 nan 0.000 0.570 1150 D N -0.162 120.238 120.400 -0.000 0.000 2.586 1150 D HA -0.049 4.591 4.640 -0.000 0.000 0.234 1150 D C 1.443 177.743 176.300 -0.000 0.000 1.132 1150 D CA 0.369 54.369 54.000 -0.000 0.000 0.860 1150 D CB 0.278 41.078 40.800 -0.000 0.000 1.159 1150 D HN 0.341 nan 8.370 nan 0.000 0.490 1151 I N 0.386 120.956 120.570 -0.000 0.000 4.154 1151 I HA 0.106 4.276 4.170 -0.000 0.000 0.334 1151 I C 1.501 177.618 176.117 -0.000 0.000 1.371 1151 I CA -0.223 61.077 61.300 -0.000 0.000 1.110 1151 I CB 0.077 38.077 38.000 -0.000 0.000 1.085 1151 I HN 0.261 nan 8.210 nan 0.000 0.398 1152 S N 1.603 117.303 115.700 -0.000 0.000 2.399 1152 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 1152 S C 1.888 176.488 174.600 -0.000 0.000 1.022 1152 S CA 1.167 59.367 58.200 -0.000 0.000 0.983 1152 S CB -1.050 62.150 63.200 -0.000 0.000 0.803 1152 S HN 0.569 nan 8.310 nan 0.000 0.480 1153 G N 0.642 109.442 108.800 -0.000 0.000 2.985 1153 G HA2 0.331 4.291 3.960 -0.000 0.000 0.209 1153 G HA3 0.331 4.291 3.960 -0.000 0.000 0.209 1153 G C 0.377 175.277 174.900 -0.000 0.000 1.165 1153 G CA -0.441 44.659 45.100 -0.000 0.000 0.776 1153 G HN 0.526 nan 8.290 nan 0.000 0.541 1154 I N 1.291 121.861 120.570 -0.000 0.000 2.471 1154 I HA 0.168 4.338 4.170 -0.000 0.000 0.286 1154 I C -0.257 175.860 176.117 -0.000 0.000 1.079 1154 I CA -0.294 61.006 61.300 -0.000 0.000 1.398 1154 I CB 1.065 39.065 38.000 -0.000 0.000 1.403 1154 I HN -0.021 nan 8.210 nan 0.000 0.530 1155 N N 4.869 123.569 118.700 -0.000 0.000 2.336 1155 N HA 0.580 5.320 4.740 -0.000 0.000 0.290 1155 N C -0.960 174.550 175.510 -0.000 0.000 1.058 1155 N CA -0.445 52.605 53.050 -0.000 0.000 0.865 1155 N CB 1.710 40.197 38.487 -0.000 0.000 1.581 1155 N HN 0.635 nan 8.380 nan 0.000 0.480 1156 A N 1.876 124.696 122.820 -0.000 0.000 2.363 1156 A HA 0.545 4.865 4.320 -0.000 0.000 0.270 1156 A C -0.045 177.539 177.584 -0.000 0.000 1.121 1156 A CA -0.300 51.737 52.037 -0.000 0.000 0.800 1156 A CB 0.180 19.180 19.000 -0.000 0.000 1.052 1156 A HN 0.647 nan 8.150 nan 0.000 0.493 1157 S N 0.341 116.041 115.700 -0.000 0.000 2.601 1157 S HA 0.456 4.926 4.470 -0.000 0.000 0.271 1157 S C -0.013 174.587 174.600 -0.000 0.000 1.305 1157 S CA -0.535 57.665 58.200 -0.000 0.000 1.022 1157 S CB 1.243 64.442 63.200 -0.000 0.000 0.940 1157 S HN 0.558 nan 8.310 nan 0.000 0.525 1158 V N 2.452 122.366 119.914 -0.000 0.000 2.483 1158 V HA 0.388 4.507 4.120 -0.000 0.000 0.295 1158 V C 0.124 176.218 176.094 -0.000 0.000 1.035 1158 V CA -0.722 61.578 62.300 -0.000 0.000 0.896 1158 V CB 1.763 33.586 31.823 -0.000 0.000 0.986 1158 V HN 0.663 nan 8.190 nan 0.000 0.447 1159 V N 4.341 124.254 119.914 -0.000 0.000 2.686 1159 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 1159 V C -0.077 176.017 176.094 -0.000 0.000 1.057 1159 V CA -0.153 62.146 62.300 -0.000 0.000 1.012 1159 V CB 1.730 33.553 31.823 -0.000 0.000 1.006 1159 V HN 1.015 nan 8.190 nan 0.000 0.477 1160 N N 5.227 123.927 118.700 -0.000 0.000 2.648 1160 N HA 0.351 5.091 4.740 -0.000 0.000 0.261 1160 N C -0.375 175.135 175.510 -0.000 0.000 1.138 1160 N CA -0.509 52.541 53.050 -0.000 0.000 0.804 1160 N CB 0.922 39.409 38.487 -0.000 0.000 1.237 1160 N HN 0.627 nan 8.380 nan 0.000 0.532 1161 I N -0.364 120.206 120.570 -0.000 0.000 3.707 1161 I HA 0.382 4.552 4.170 -0.000 0.000 0.330 1161 I C 1.140 177.257 176.117 -0.000 0.000 1.572 1161 I CA -0.403 60.897 61.300 -0.000 0.000 1.104 1161 I CB 0.800 38.800 38.000 -0.000 0.000 1.240 1161 I HN 0.198 nan 8.210 nan 0.000 0.475 1162 Q N 2.962 122.762 119.800 -0.000 0.000 2.124 1162 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 1162 Q C 2.181 178.181 176.000 -0.001 0.000 0.977 1162 Q CA 2.488 58.291 55.803 -0.000 0.000 0.850 1162 Q CB -0.054 28.684 28.738 -0.000 0.000 0.901 1162 Q HN 0.776 nan 8.270 nan 0.000 0.429 1163 K N -0.595 119.804 120.400 -0.001 0.000 2.097 1163 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 1163 K C 1.576 178.175 176.600 -0.001 0.000 1.049 1163 K CA 1.630 57.916 56.287 -0.001 0.000 0.933 1163 K CB -0.107 32.393 32.500 -0.001 0.000 0.717 1163 K HN 0.037 nan 8.250 nan 0.000 0.442 1164 E N 1.105 121.304 120.200 -0.001 0.000 2.046 1164 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 1164 E C 1.951 178.550 176.600 -0.001 0.000 0.982 1164 E CA 1.311 57.711 56.400 -0.001 0.000 0.800 1164 E CB -0.145 29.555 29.700 -0.001 0.000 0.756 1164 E HN 0.302 nan 8.360 nan 0.000 0.449 1165 I N 1.248 121.817 120.570 -0.001 0.000 2.163 1165 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 1165 I C 1.524 177.641 176.117 -0.001 0.000 1.085 1165 I CA 1.280 62.580 61.300 -0.001 0.000 1.347 1165 I CB -0.174 37.826 38.000 -0.000 0.000 1.044 1165 I HN 0.086 nan 8.210 nan 0.000 0.408 1166 D N 0.108 120.508 120.400 -0.001 0.000 2.144 1166 D HA -0.179 4.460 4.640 -0.000 0.000 0.200 1166 D C 2.221 178.520 176.300 -0.001 0.000 0.978 1166 D CA 0.941 54.940 54.000 -0.001 0.000 0.833 1166 D CB -0.211 40.589 40.800 -0.001 0.000 0.961 1166 D HN 0.073 nan 8.370 nan 0.000 0.470 1167 R N 0.661 121.161 120.500 -0.001 0.000 2.075 1167 R HA 0.030 4.370 4.340 -0.000 0.000 0.232 1167 R C 2.284 178.584 176.300 -0.001 0.000 1.126 1167 R CA 0.780 56.879 56.100 -0.001 0.000 0.963 1167 R CB -0.766 29.533 30.300 -0.001 0.000 0.858 1167 R HN 0.174 nan 8.270 nan 0.000 0.435 1168 L N 0.051 121.273 121.223 -0.001 0.000 2.042 1168 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 1168 L C 1.861 178.731 176.870 -0.001 0.000 1.076 1168 L CA 2.042 56.881 54.840 -0.001 0.000 0.749 1168 L CB -0.531 41.527 42.059 -0.001 0.000 0.893 1168 L HN 0.372 nan 8.230 nan 0.000 0.432 1169 N N -0.689 118.011 118.700 -0.001 0.000 2.188 1169 N HA -0.165 4.574 4.740 -0.000 0.000 0.184 1169 N C 1.689 177.199 175.510 -0.001 0.000 1.018 1169 N CA 0.788 53.837 53.050 -0.001 0.000 0.858 1169 N CB 0.055 38.541 38.487 -0.001 0.000 0.989 1169 N HN 0.372 nan 8.380 nan 0.000 0.426 1170 E N 0.486 120.686 120.200 -0.001 0.000 2.017 1170 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 1170 E C 2.021 178.620 176.600 -0.001 0.000 0.997 1170 E CA 1.089 57.488 56.400 -0.001 0.000 0.804 1170 E CB -0.034 29.665 29.700 -0.001 0.000 0.757 1170 E HN 0.083 nan 8.360 nan 0.000 0.448 1171 V N 1.349 121.262 119.914 -0.001 0.000 2.392 1171 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 1171 V C 2.252 178.345 176.094 -0.002 0.000 1.059 1171 V CA 1.834 64.133 62.300 -0.002 0.000 1.051 1171 V CB -0.751 31.071 31.823 -0.002 0.000 0.658 1171 V HN 0.346 nan 8.190 nan 0.000 0.455 1172 A N 0.224 123.044 122.820 -0.001 0.000 1.902 1172 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 1172 A C 2.363 179.946 177.584 -0.001 0.000 1.181 1172 A CA 2.076 54.112 52.037 -0.001 0.000 0.623 1172 A CB -0.510 18.490 19.000 -0.001 0.000 0.818 1172 A HN 0.560 nan 8.150 nan 0.000 0.443 1173 K N -0.444 119.956 120.400 -0.001 0.000 2.147 1173 K HA -0.153 4.166 4.320 -0.000 0.000 0.205 1173 K C 0.261 176.860 176.600 -0.001 0.000 1.049 1173 K CA 1.625 57.911 56.287 -0.001 0.000 0.936 1173 K CB -0.217 32.283 32.500 -0.001 0.000 0.722 1173 K HN 0.398 nan 8.250 nan 0.000 0.446 1174 N N 1.192 119.891 118.700 -0.002 0.000 2.251 1174 N HA 0.052 4.792 4.740 -0.000 0.000 0.217 1174 N C -0.276 175.233 175.510 -0.002 0.000 1.124 1174 N CA -0.033 53.016 53.050 -0.002 0.000 0.843 1174 N CB 0.355 38.840 38.487 -0.002 0.000 1.024 1174 N HN 0.190 nan 8.380 nan 0.000 0.501 1175 L N 1.837 123.059 121.223 -0.002 0.000 2.410 1175 L HA 0.111 4.451 4.340 -0.000 0.000 0.273 1175 L C -0.308 176.560 176.870 -0.003 0.000 1.144 1175 L CA 0.159 54.997 54.840 -0.003 0.000 0.863 1175 L CB 0.366 42.424 42.059 -0.002 0.000 1.140 1175 L HN -0.006 nan 8.230 nan 0.000 0.463 1176 N N 5.093 123.791 118.700 -0.003 0.000 2.439 1176 N HA 0.067 4.807 4.740 -0.000 0.000 0.243 1176 N C 0.553 176.061 175.510 -0.005 0.000 1.088 1176 N CA -0.172 52.875 53.050 -0.004 0.000 0.940 1176 N CB 0.926 39.410 38.487 -0.004 0.000 1.180 1176 N HN 0.530 nan 8.380 nan 0.000 0.505 1177 E N -0.157 120.040 120.200 -0.004 0.000 2.482 1177 E HA 0.000 4.350 4.350 -0.000 0.000 0.196 1177 E C -0.247 176.350 176.600 -0.006 0.000 1.047 1177 E CA 0.434 56.831 56.400 -0.005 0.000 0.869 1177 E CB 0.200 29.898 29.700 -0.004 0.000 0.836 1177 E HN 0.251 nan 8.360 nan 0.000 0.520 1178 S N 1.773 117.469 115.700 -0.007 0.000 3.729 1178 S HA 0.248 4.718 4.470 -0.000 0.000 0.235 1178 S C -0.077 174.517 174.600 -0.010 0.000 1.367 1178 S CA -0.163 58.032 58.200 -0.009 0.000 0.907 1178 S CB -0.199 62.996 63.200 -0.008 0.000 1.471 1178 S HN 0.119 nan 8.310 nan 0.000 0.476 1179 L N 2.937 124.153 121.223 -0.011 0.000 2.307 1179 L HA 0.579 4.919 4.340 -0.000 0.000 0.284 1179 L C -0.202 176.658 176.870 -0.016 0.000 1.023 1179 L CA -0.575 54.257 54.840 -0.012 0.000 0.810 1179 L CB 1.290 43.343 42.059 -0.010 0.000 1.231 1179 L HN 0.366 nan 8.230 nan 0.000 0.423 1180 I N 2.442 123.001 120.570 -0.018 0.000 2.353 1180 I HA 0.156 4.326 4.170 -0.000 0.000 0.293 1180 I C -0.158 175.946 176.117 -0.022 0.000 0.992 1180 I CA -0.219 61.067 61.300 -0.023 0.000 1.268 1180 I CB 1.408 39.392 38.000 -0.026 0.000 1.387 1180 I HN 0.539 nan 8.210 nan 0.000 0.478 1181 D N 7.161 127.546 120.400 -0.025 0.000 2.428 1181 D HA 0.196 4.836 4.640 -0.000 0.000 0.221 1181 D C 0.718 177.005 176.300 -0.022 0.000 1.123 1181 D CA -0.094 53.893 54.000 -0.021 0.000 0.869 1181 D CB 1.067 41.854 40.800 -0.022 0.000 1.032 1181 D HN 0.464 nan 8.370 nan 0.000 0.506 1182 L N 2.736 123.948 121.223 -0.018 0.000 2.240 1182 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 1182 L C 2.295 179.158 176.870 -0.011 0.000 1.106 1182 L CA 0.594 55.424 54.840 -0.018 0.000 0.793 1182 L CB -0.039 42.011 42.059 -0.016 0.000 0.927 1182 L HN 0.422 nan 8.230 nan 0.000 0.446 1183 Q N -0.179 119.616 119.800 -0.008 0.000 2.061 1183 Q HA -0.228 4.111 4.340 -0.000 0.000 0.204 1183 Q C 2.093 178.092 176.000 -0.000 0.000 0.984 1183 Q CA 1.443 57.245 55.803 -0.002 0.000 0.846 1183 Q CB -0.022 28.716 28.738 -0.001 0.000 0.902 1183 Q HN 0.437 nan 8.270 nan 0.000 0.421 1184 E N 0.438 120.632 120.200 -0.009 0.000 2.107 1184 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 1184 E C 2.028 178.617 176.600 -0.019 0.000 0.982 1184 E CA 0.709 57.099 56.400 -0.016 0.000 0.809 1184 E CB 0.040 29.722 29.700 -0.030 0.000 0.756 1184 E HN 0.400 nan 8.360 nan 0.000 0.459 1185 L N -0.024 121.185 121.223 -0.024 0.000 2.376 1185 L HA -0.023 4.317 4.340 -0.000 0.000 0.219 1185 L C 2.350 179.238 176.870 0.031 0.000 1.133 1185 L CA 0.750 55.579 54.840 -0.018 0.000 0.816 1185 L CB -0.523 41.510 42.059 -0.043 0.000 0.933 1185 L HN 0.133 nan 8.230 nan 0.000 0.449 1186 G N 0.190 109.006 108.800 0.026 0.000 2.509 1186 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 1186 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 1186 G C 1.520 176.466 174.900 0.077 0.000 1.124 1186 G CA 0.172 45.300 45.100 0.046 0.000 0.776 1186 G HN 0.328 nan 8.290 nan 0.000 0.547 1187 K N -0.461 119.983 120.400 0.074 0.000 2.505 1187 K HA 0.131 4.451 4.320 -0.000 0.000 0.192 1187 K C 1.506 178.188 176.600 0.136 0.000 1.025 1187 K CA -0.421 55.916 56.287 0.084 0.000 1.086 1187 K CB -0.133 32.401 32.500 0.057 0.000 0.840 1187 K HN 0.455 nan 8.250 nan 0.000 0.514 1188 Y N 2.153 122.476 120.300 0.039 0.000 2.102 1188 Y HA -0.368 4.181 4.550 -0.000 0.000 0.280 1188 Y C 1.962 177.940 175.900 0.129 0.000 1.178 1188 Y CA 1.634 59.786 58.100 0.087 0.000 1.146 1188 Y CB 0.252 38.742 38.460 0.049 0.000 0.968 1188 Y HN 0.099 nan 8.280 nan 0.000 0.504 1189 E N 0.168 120.373 120.200 0.008 0.000 2.110 1189 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 1189 E C 2.172 178.710 176.600 -0.104 0.000 0.988 1189 E CA 1.429 57.774 56.400 -0.092 0.000 0.804 1189 E CB -0.467 29.253 29.700 0.034 0.000 0.745 1189 E HN 0.699 nan 8.360 nan 0.000 0.458 1190 Q N 0.196 119.980 119.800 -0.028 0.000 2.046 1190 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 1190 Q C 2.219 178.211 176.000 -0.015 0.000 0.975 1190 Q CA 1.244 57.039 55.803 -0.013 0.000 0.836 1190 Q CB -0.438 28.315 28.738 0.024 0.000 0.896 1190 Q HN 0.341 nan 8.270 nan 0.000 0.428 1191 Y N 0.623 120.851 120.300 -0.120 0.000 2.165 1191 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 1191 Y C 2.083 177.886 175.900 -0.162 0.000 1.155 1191 Y CA 1.437 59.471 58.100 -0.109 0.000 1.164 1191 Y CB -0.206 38.212 38.460 -0.070 0.000 0.978 1191 Y HN 0.158 nan 8.280 nan 0.000 0.513 1192 I N 0.892 121.281 120.570 -0.303 0.000 2.617 1192 I HA -0.077 4.093 4.170 -0.000 0.000 0.256 1192 I C 1.558 177.498 176.117 -0.295 0.000 1.167 1192 I CA 1.096 62.149 61.300 -0.411 0.000 1.469 1192 I CB -1.403 36.245 38.000 -0.587 0.000 1.098 1192 I HN 0.272 nan 8.210 nan 0.000 0.436 1193 K N 0.000 120.268 120.400 -0.221 0.000 2.780 1193 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1193 K CA 0.000 56.196 56.287 -0.151 0.000 0.838 1193 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 1193 K HN 0.000 nan 8.250 nan 0.000 0.543