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_E 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 nan 54.840 nan 0.000 0.813 1148 L CB 0.000 nan 42.059 nan 0.000 0.961 1149 G N 0.234 109.034 108.800 -0.000 0.000 3.428 1149 G HA2 0.497 4.457 3.960 -0.000 0.000 0.344 1149 G HA3 0.497 4.457 3.960 -0.000 0.000 0.344 1149 G C 0.109 175.009 174.900 -0.000 0.000 1.256 1149 G CA 0.756 45.856 45.100 -0.000 0.000 1.209 1149 G HN 1.362 nan 8.290 nan 0.000 0.470 1150 D N 1.137 121.537 120.400 -0.000 0.000 2.407 1150 D HA -0.149 4.491 4.640 -0.000 0.000 0.234 1150 D C 1.749 178.049 176.300 -0.000 0.000 1.029 1150 D CA 0.174 54.174 54.000 -0.000 0.000 0.937 1150 D CB -0.183 40.617 40.800 -0.000 0.000 0.882 1150 D HN 0.588 nan 8.370 nan 0.000 0.531 1151 I N -3.050 117.520 120.570 -0.000 0.000 3.883 1151 I HA 0.142 4.312 4.170 -0.000 0.000 0.326 1151 I C 1.791 177.908 176.117 -0.000 0.000 1.283 1151 I CA 0.045 61.344 61.300 -0.000 0.000 1.161 1151 I CB -0.100 37.900 38.000 -0.000 0.000 1.012 1151 I HN -0.004 nan 8.210 nan 0.000 0.421 1152 S N 1.406 117.106 115.700 -0.000 0.000 2.419 1152 S HA -0.045 4.425 4.470 -0.000 0.000 0.233 1152 S C 1.982 176.582 174.600 -0.000 0.000 1.016 1152 S CA 0.954 59.154 58.200 -0.000 0.000 0.974 1152 S CB -1.217 61.983 63.200 -0.000 0.000 0.786 1152 S HN 0.564 nan 8.310 nan 0.000 0.492 1153 G N 0.905 109.705 108.800 -0.000 0.000 2.650 1153 G HA2 0.231 4.191 3.960 -0.000 0.000 0.214 1153 G HA3 0.231 4.191 3.960 -0.000 0.000 0.214 1153 G C 0.515 175.415 174.900 -0.000 0.000 1.136 1153 G CA -0.228 44.872 45.100 -0.000 0.000 0.789 1153 G HN 0.571 nan 8.290 nan 0.000 0.536 1154 I N 1.689 122.259 120.570 -0.000 0.000 2.556 1154 I HA 0.172 4.342 4.170 -0.000 0.000 0.284 1154 I C -0.100 176.017 176.117 -0.000 0.000 1.114 1154 I CA -0.214 61.086 61.300 -0.000 0.000 1.418 1154 I CB 0.701 38.701 38.000 -0.000 0.000 1.394 1154 I HN 0.343 nan 8.210 nan 0.000 0.552 1155 N N 4.533 123.233 118.700 -0.000 0.000 2.277 1155 N HA 0.720 5.460 4.740 -0.000 0.000 0.286 1155 N C -1.259 174.251 175.510 -0.000 0.000 1.140 1155 N CA -0.968 52.082 53.050 -0.000 0.000 0.799 1155 N CB 1.798 40.285 38.487 -0.000 0.000 1.596 1155 N HN 0.556 nan 8.380 nan 0.000 0.473 1156 A N 1.156 123.976 122.820 -0.000 0.000 2.301 1156 A HA 0.629 4.949 4.320 -0.000 0.000 0.312 1156 A C -0.113 177.471 177.584 -0.000 0.000 1.182 1156 A CA -0.589 51.448 52.037 -0.000 0.000 0.826 1156 A CB 0.515 19.515 19.000 -0.000 0.000 1.134 1156 A HN 0.660 nan 8.150 nan 0.000 0.501 1157 S N -0.018 115.682 115.700 -0.000 0.000 2.617 1157 S HA 0.520 4.990 4.470 -0.000 0.000 0.269 1157 S C 0.367 174.967 174.600 -0.000 0.000 1.292 1157 S CA -0.248 57.952 58.200 -0.000 0.000 1.010 1157 S CB 1.181 64.381 63.200 -0.000 0.000 0.944 1157 S HN 1.283 nan 8.310 nan 0.000 0.536 1158 V N -0.118 119.796 119.914 -0.000 0.000 2.881 1158 V HA 0.881 5.001 4.120 -0.000 0.000 0.316 1158 V C -0.197 175.897 176.094 -0.000 0.000 1.070 1158 V CA -0.780 61.520 62.300 -0.000 0.000 0.976 1158 V CB 1.582 33.405 31.823 -0.000 0.000 1.038 1158 V HN 0.574 nan 8.190 nan 0.000 0.446 1159 V N 2.071 121.985 119.914 -0.000 0.000 2.815 1159 V HA 0.727 4.847 4.120 -0.000 0.000 0.314 1159 V C -0.926 175.168 176.094 -0.000 0.000 1.064 1159 V CA -0.458 61.842 62.300 -0.000 0.000 0.952 1159 V CB 1.977 33.800 31.823 -0.000 0.000 1.020 1159 V HN 1.187 nan 8.190 nan 0.000 0.439 1160 N N 4.636 123.335 118.700 -0.000 0.000 2.607 1160 N HA 0.353 5.093 4.740 -0.000 0.000 0.271 1160 N C -0.408 175.102 175.510 -0.001 0.000 1.142 1160 N CA -0.460 52.590 53.050 -0.001 0.000 0.810 1160 N CB 1.185 39.672 38.487 -0.001 0.000 1.306 1160 N HN 0.691 nan 8.380 nan 0.000 0.536 1161 I N 0.129 120.699 120.570 -0.001 0.000 3.816 1161 I HA 0.371 4.541 4.170 -0.000 0.000 0.334 1161 I C 1.165 177.281 176.117 -0.001 0.000 1.551 1161 I CA -0.365 60.935 61.300 -0.001 0.000 1.153 1161 I CB 0.766 38.766 38.000 -0.001 0.000 1.197 1161 I HN 0.229 nan 8.210 nan 0.000 0.439 1162 Q N 1.927 121.727 119.800 -0.001 0.000 2.167 1162 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 1162 Q C 1.923 177.922 176.000 -0.001 0.000 0.970 1162 Q CA 1.673 57.475 55.803 -0.001 0.000 0.855 1162 Q CB 0.115 28.853 28.738 -0.001 0.000 0.911 1162 Q HN 0.332 nan 8.270 nan 0.000 0.438 1163 K N 0.303 120.702 120.400 -0.001 0.000 2.057 1163 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 1163 K C 1.967 178.567 176.600 -0.001 0.000 1.049 1163 K CA 1.436 57.723 56.287 -0.001 0.000 0.931 1163 K CB -0.181 32.318 32.500 -0.001 0.000 0.714 1163 K HN 0.278 nan 8.250 nan 0.000 0.440 1164 E N 0.701 120.900 120.200 -0.001 0.000 2.047 1164 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 1164 E C 2.104 178.703 176.600 -0.001 0.000 0.987 1164 E CA 0.752 57.151 56.400 -0.001 0.000 0.799 1164 E CB -0.239 29.461 29.700 -0.001 0.000 0.752 1164 E HN 0.200 nan 8.360 nan 0.000 0.449 1165 I N 1.241 121.811 120.570 -0.001 0.000 2.163 1165 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 1165 I C 1.574 177.691 176.117 -0.001 0.000 1.085 1165 I CA 1.240 62.539 61.300 -0.001 0.000 1.347 1165 I CB -0.231 37.769 38.000 -0.001 0.000 1.044 1165 I HN 0.090 nan 8.210 nan 0.000 0.408 1166 D N 0.295 120.694 120.400 -0.001 0.000 2.117 1166 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 1166 D C 2.211 178.510 176.300 -0.002 0.000 0.987 1166 D CA 1.126 55.125 54.000 -0.002 0.000 0.829 1166 D CB -0.275 40.525 40.800 -0.001 0.000 0.961 1166 D HN 0.204 nan 8.370 nan 0.000 0.460 1167 R N 0.298 120.797 120.500 -0.002 0.000 2.081 1167 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 1167 R C 2.429 178.728 176.300 -0.002 0.000 1.131 1167 R CA 0.740 56.839 56.100 -0.002 0.000 0.960 1167 R CB -0.292 30.007 30.300 -0.002 0.000 0.856 1167 R HN 0.148 nan 8.270 nan 0.000 0.436 1168 L N 0.260 121.482 121.223 -0.002 0.000 2.012 1168 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 1168 L C 1.935 178.803 176.870 -0.002 0.000 1.073 1168 L CA 1.978 56.816 54.840 -0.002 0.000 0.748 1168 L CB -0.613 41.445 42.059 -0.002 0.000 0.891 1168 L HN 0.375 nan 8.230 nan 0.000 0.431 1169 N N -0.450 118.249 118.700 -0.002 0.000 2.223 1169 N HA -0.233 4.507 4.740 -0.000 0.000 0.185 1169 N C 1.773 177.281 175.510 -0.003 0.000 1.016 1169 N CA 1.097 54.146 53.050 -0.002 0.000 0.863 1169 N CB 0.015 38.501 38.487 -0.002 0.000 0.983 1169 N HN 0.421 nan 8.380 nan 0.000 0.429 1170 E N 1.068 121.266 120.200 -0.003 0.000 2.072 1170 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 1170 E C 1.739 178.337 176.600 -0.004 0.000 0.982 1170 E CA 0.778 57.176 56.400 -0.003 0.000 0.803 1170 E CB -0.161 29.537 29.700 -0.003 0.000 0.755 1170 E HN -0.004 nan 8.360 nan 0.000 0.453 1171 V N 1.465 121.377 119.914 -0.004 0.000 2.287 1171 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 1171 V C 2.564 178.655 176.094 -0.005 0.000 1.053 1171 V CA 1.979 64.277 62.300 -0.004 0.000 1.027 1171 V CB -1.068 30.753 31.823 -0.004 0.000 0.646 1171 V HN 0.541 nan 8.190 nan 0.000 0.447 1172 A N -0.336 122.482 122.820 -0.004 0.000 1.883 1172 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 1172 A C 2.335 179.916 177.584 -0.006 0.000 1.186 1172 A CA 2.321 54.355 52.037 -0.005 0.000 0.624 1172 A CB -0.579 18.418 19.000 -0.004 0.000 0.822 1172 A HN 0.518 nan 8.150 nan 0.000 0.444 1173 K N -0.648 119.749 120.400 -0.005 0.000 2.113 1173 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 1173 K C 0.705 177.300 176.600 -0.008 0.000 1.047 1173 K CA 1.717 58.001 56.287 -0.006 0.000 0.928 1173 K CB -0.101 32.396 32.500 -0.005 0.000 0.716 1173 K HN 0.460 nan 8.250 nan 0.000 0.446 1174 N N 0.470 119.166 118.700 -0.008 0.000 2.214 1174 N HA -0.022 4.718 4.740 -0.000 0.000 0.214 1174 N C 0.932 176.436 175.510 -0.010 0.000 1.132 1174 N CA 0.042 53.087 53.050 -0.009 0.000 0.856 1174 N CB 0.547 39.030 38.487 -0.007 0.000 1.020 1174 N HN 0.094 nan 8.380 nan 0.000 0.509 1175 L N 1.325 122.542 121.223 -0.010 0.000 2.191 1175 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 1175 L C 1.067 177.929 176.870 -0.013 0.000 1.103 1175 L CA 1.564 56.398 54.840 -0.010 0.000 0.769 1175 L CB -0.529 41.524 42.059 -0.009 0.000 0.908 1175 L HN 0.063 nan 8.230 nan 0.000 0.438 1176 N N -0.567 118.123 118.700 -0.016 0.000 2.512 1176 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 1176 N C 1.506 177.003 175.510 -0.022 0.000 1.073 1176 N CA 0.865 53.902 53.050 -0.022 0.000 0.911 1176 N CB -0.041 38.429 38.487 -0.028 0.000 0.964 1176 N HN 0.614 nan 8.380 nan 0.000 0.447 1177 E N 0.153 120.342 120.200 -0.017 0.000 2.358 1177 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 1177 E C 1.085 177.677 176.600 -0.014 0.000 1.010 1177 E CA 1.162 57.553 56.400 -0.016 0.000 0.856 1177 E CB 0.114 29.806 29.700 -0.013 0.000 0.795 1177 E HN 0.345 nan 8.360 nan 0.000 0.504 1178 S N -0.200 115.493 115.700 -0.012 0.000 2.628 1178 S HA 0.289 4.759 4.470 -0.000 0.000 0.246 1178 S C 0.415 175.009 174.600 -0.010 0.000 1.062 1178 S CA -0.646 57.548 58.200 -0.010 0.000 1.028 1178 S CB 0.299 63.495 63.200 -0.008 0.000 0.985 1178 S HN 0.109 nan 8.310 nan 0.000 0.551 1179 L N 2.173 123.389 121.223 -0.012 0.000 2.381 1179 L HA 0.648 4.988 4.340 -0.000 0.000 0.274 1179 L C -1.281 175.580 176.870 -0.015 0.000 0.988 1179 L CA -0.723 54.110 54.840 -0.011 0.000 0.824 1179 L CB 2.089 44.142 42.059 -0.010 0.000 1.263 1179 L HN 0.221 nan 8.230 nan 0.000 0.410 1180 I N 2.333 122.895 120.570 -0.014 0.000 2.465 1180 I HA 0.222 4.391 4.170 -0.000 0.000 0.291 1180 I C -0.529 175.580 176.117 -0.013 0.000 1.014 1180 I CA -0.594 60.696 61.300 -0.017 0.000 1.093 1180 I CB 2.292 40.282 38.000 -0.017 0.000 1.267 1180 I HN 0.503 nan 8.210 nan 0.000 0.431 1181 D N 6.660 127.052 120.400 -0.014 0.000 2.338 1181 D HA 0.063 4.703 4.640 -0.000 0.000 0.255 1181 D C 0.935 177.230 176.300 -0.007 0.000 1.237 1181 D CA 0.108 54.103 54.000 -0.009 0.000 0.883 1181 D CB 1.228 42.023 40.800 -0.008 0.000 1.087 1181 D HN 0.537 nan 8.370 nan 0.000 0.485 1182 L N 3.874 125.093 121.223 -0.006 0.000 2.012 1182 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 1182 L C 1.961 178.828 176.870 -0.006 0.000 1.073 1182 L CA 1.508 56.345 54.840 -0.004 0.000 0.748 1182 L CB 0.012 42.068 42.059 -0.005 0.000 0.891 1182 L HN 0.548 nan 8.230 nan 0.000 0.431 1183 Q N -0.724 119.071 119.800 -0.008 0.000 2.124 1183 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 1183 Q C 2.023 178.014 176.000 -0.015 0.000 0.977 1183 Q CA 1.448 57.243 55.803 -0.013 0.000 0.850 1183 Q CB 0.036 28.768 28.738 -0.010 0.000 0.901 1183 Q HN 0.504 nan 8.270 nan 0.000 0.429 1184 E N 0.551 120.748 120.200 -0.004 0.000 2.107 1184 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 1184 E C 2.017 178.633 176.600 0.026 0.000 0.982 1184 E CA 0.474 56.879 56.400 0.008 0.000 0.809 1184 E CB -0.159 29.546 29.700 0.008 0.000 0.756 1184 E HN 0.210 nan 8.360 nan 0.000 0.459 1185 L N 0.875 122.110 121.223 0.019 0.000 2.046 1185 L HA -0.039 4.300 4.340 -0.000 0.000 0.208 1185 L C 2.139 179.049 176.870 0.066 0.000 1.077 1185 L CA 2.242 57.114 54.840 0.054 0.000 0.747 1185 L CB -0.856 41.220 42.059 0.027 0.000 0.896 1185 L HN 0.122 nan 8.230 nan 0.000 0.432 1186 G N -0.063 108.741 108.800 0.007 0.000 2.418 1186 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 1186 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 1186 G C 1.561 176.405 174.900 -0.094 0.000 1.158 1186 G CA 0.973 46.056 45.100 -0.029 0.000 0.771 1186 G HN 0.618 nan 8.290 nan 0.000 0.545 1187 K N -0.690 119.633 120.400 -0.129 0.000 2.057 1187 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 1187 K C 2.266 178.581 176.600 -0.476 0.000 1.050 1187 K CA 1.252 57.330 56.287 -0.347 0.000 0.935 1187 K CB -0.681 31.628 32.500 -0.318 0.000 0.715 1187 K HN 0.343 nan 8.250 nan 0.000 0.439 1188 Y N 2.353 122.509 120.300 -0.240 0.000 2.097 1188 Y HA -0.213 4.338 4.550 0.000 0.000 0.282 1188 Y C 2.194 178.070 175.900 -0.040 0.000 1.152 1188 Y CA 1.933 60.002 58.100 -0.053 0.000 1.136 1188 Y CB 0.031 38.504 38.460 0.021 0.000 0.975 1188 Y HN 0.103 nan 8.280 nan 0.000 0.498 1189 E N 0.381 120.535 120.200 -0.076 0.000 2.110 1189 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 1189 E C 2.141 178.644 176.600 -0.161 0.000 0.988 1189 E CA 1.413 57.729 56.400 -0.140 0.000 0.804 1189 E CB -0.360 29.333 29.700 -0.011 0.000 0.745 1189 E HN 0.701 nan 8.360 nan 0.000 0.458 1190 Q N -0.475 119.218 119.800 -0.177 0.000 2.096 1190 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 1190 Q C 2.029 177.980 176.000 -0.082 0.000 0.982 1190 Q CA 1.254 56.966 55.803 -0.152 0.000 0.850 1190 Q CB -0.163 28.445 28.738 -0.217 0.000 0.901 1190 Q HN 0.340 nan 8.270 nan 0.000 0.422 1191 Y N 0.133 120.363 120.300 -0.117 0.000 2.181 1191 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 1191 Y C 2.157 177.955 175.900 -0.170 0.000 1.146 1191 Y CA 0.450 58.475 58.100 -0.126 0.000 1.164 1191 Y CB -0.390 38.000 38.460 -0.117 0.000 0.982 1191 Y HN 0.143 nan 8.280 nan 0.000 0.515 1192 I N -0.338 120.158 120.570 -0.123 0.000 2.394 1192 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 1192 I C 1.059 177.122 176.117 -0.089 0.000 1.136 1192 I CA 1.088 62.281 61.300 -0.179 0.000 1.425 1192 I CB -0.761 37.022 38.000 -0.362 0.000 1.079 1192 I HN 0.049 nan 8.210 nan 0.000 0.425 1193 K N 0.000 120.358 120.400 -0.070 0.000 2.780 1193 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1193 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 1193 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 1193 K HN 0.000 nan 8.250 nan 0.000 0.543