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_D 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 -0.360 108.440 108.800 -0.000 0.000 2.547 1149 G HA2 0.519 4.478 3.960 -0.001 0.000 0.291 1149 G HA3 0.519 4.478 3.960 -0.001 0.000 0.291 1149 G C 0.022 174.922 174.900 -0.000 0.000 1.211 1149 G CA 0.293 45.392 45.100 -0.000 0.000 0.950 1149 G HN 0.869 nan 8.290 nan 0.000 0.504 1150 D N -2.019 118.381 120.400 -0.000 0.000 3.006 1150 D HA -0.215 4.424 4.640 -0.001 0.000 0.205 1150 D C 1.238 177.537 176.300 -0.000 0.000 1.075 1150 D CA 1.573 55.573 54.000 -0.000 0.000 1.000 1150 D CB -1.270 39.530 40.800 -0.000 0.000 1.097 1150 D HN 0.660 nan 8.370 nan 0.000 0.426 1151 I N -3.668 116.902 120.570 -0.000 0.000 4.557 1151 I HA 0.166 4.335 4.170 -0.001 0.000 0.333 1151 I C 1.896 178.013 176.117 -0.000 0.000 1.332 1151 I CA 0.326 61.626 61.300 -0.000 0.000 1.240 1151 I CB 0.461 38.461 38.000 -0.000 0.000 1.312 1151 I HN -0.053 nan 8.210 nan 0.000 0.457 1152 S N 1.393 117.093 115.700 -0.000 0.000 2.447 1152 S HA 0.022 4.492 4.470 -0.001 0.000 0.233 1152 S C 1.899 176.499 174.600 -0.000 0.000 1.006 1152 S CA 1.019 59.219 58.200 -0.000 0.000 0.957 1152 S CB -1.007 62.193 63.200 -0.000 0.000 0.773 1152 S HN 0.565 nan 8.310 nan 0.000 0.507 1153 G N 0.844 109.644 108.800 -0.000 0.000 2.712 1153 G HA2 0.263 4.223 3.960 -0.001 0.000 0.212 1153 G HA3 0.263 4.223 3.960 -0.001 0.000 0.212 1153 G C 0.484 175.384 174.900 -0.000 0.000 1.142 1153 G CA -0.331 44.769 45.100 -0.000 0.000 0.789 1153 G HN 0.550 nan 8.290 nan 0.000 0.535 1154 I N 1.159 121.729 120.570 -0.000 0.000 2.618 1154 I HA 0.128 4.298 4.170 -0.001 0.000 0.284 1154 I C -0.127 175.990 176.117 -0.000 0.000 1.146 1154 I CA -0.079 61.221 61.300 -0.000 0.000 1.425 1154 I CB 0.891 38.890 38.000 -0.000 0.000 1.383 1154 I HN -0.003 nan 8.210 nan 0.000 0.562 1155 N N 4.518 123.217 118.700 -0.000 0.000 2.369 1155 N HA 0.599 5.339 4.740 -0.001 0.000 0.287 1155 N C -1.201 174.309 175.510 -0.000 0.000 1.067 1155 N CA -0.467 52.583 53.050 -0.000 0.000 0.888 1155 N CB 1.725 40.212 38.487 -0.000 0.000 1.616 1155 N HN 0.620 nan 8.380 nan 0.000 0.482 1156 A N 1.840 124.660 122.820 -0.000 0.000 2.289 1156 A HA 0.606 4.926 4.320 -0.001 0.000 0.298 1156 A C -0.136 177.447 177.584 -0.000 0.000 1.208 1156 A CA -0.376 51.660 52.037 -0.000 0.000 0.845 1156 A CB 0.308 19.308 19.000 -0.000 0.000 1.125 1156 A HN 0.605 nan 8.150 nan 0.000 0.517 1157 S N 0.302 116.001 115.700 -0.000 0.000 2.617 1157 S HA 0.491 4.960 4.470 -0.001 0.000 0.269 1157 S C 0.441 175.041 174.600 -0.000 0.000 1.292 1157 S CA -0.289 57.911 58.200 -0.000 0.000 1.010 1157 S CB 1.194 64.394 63.200 -0.000 0.000 0.944 1157 S HN 1.257 nan 8.310 nan 0.000 0.536 1158 V N 0.180 120.094 119.914 -0.000 0.000 2.732 1158 V HA 0.816 4.936 4.120 -0.001 0.000 0.310 1158 V C 0.007 176.101 176.094 -0.001 0.000 1.053 1158 V CA -0.818 61.481 62.300 -0.000 0.000 0.957 1158 V CB 1.527 33.349 31.823 -0.000 0.000 1.018 1158 V HN 0.574 nan 8.190 nan 0.000 0.452 1159 V N 2.429 122.343 119.914 -0.001 0.000 2.612 1159 V HA 0.651 4.771 4.120 -0.001 0.000 0.301 1159 V C -0.562 175.532 176.094 -0.001 0.000 1.046 1159 V CA -0.424 61.876 62.300 -0.001 0.000 0.946 1159 V CB 1.719 33.542 31.823 -0.001 0.000 1.003 1159 V HN 1.141 nan 8.190 nan 0.000 0.459 1160 N N 4.967 123.666 118.700 -0.001 0.000 2.609 1160 N HA 0.347 5.087 4.740 -0.001 0.000 0.268 1160 N C -0.355 175.155 175.510 -0.001 0.000 1.106 1160 N CA -0.431 52.619 53.050 -0.001 0.000 0.823 1160 N CB 1.183 39.670 38.487 -0.001 0.000 1.263 1160 N HN 0.699 nan 8.380 nan 0.000 0.533 1161 I N -0.014 120.555 120.570 -0.001 0.000 3.877 1161 I HA 0.342 4.511 4.170 -0.001 0.000 0.332 1161 I C 1.298 177.415 176.117 -0.001 0.000 1.525 1161 I CA -0.364 60.936 61.300 -0.001 0.000 1.146 1161 I CB 0.782 38.782 38.000 -0.001 0.000 1.137 1161 I HN 0.157 nan 8.210 nan 0.000 0.424 1162 Q N 2.193 121.993 119.800 -0.001 0.000 2.135 1162 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 1162 Q C 1.983 177.983 176.000 -0.001 0.000 0.981 1162 Q CA 1.805 57.607 55.803 -0.001 0.000 0.856 1162 Q CB -0.001 28.737 28.738 -0.001 0.000 0.902 1162 Q HN 0.413 nan 8.270 nan 0.000 0.425 1163 K N 0.064 120.464 120.400 -0.001 0.000 2.097 1163 K HA -0.137 4.183 4.320 -0.001 0.000 0.206 1163 K C 1.950 178.549 176.600 -0.001 0.000 1.049 1163 K CA 1.383 57.669 56.287 -0.001 0.000 0.933 1163 K CB -0.011 32.488 32.500 -0.001 0.000 0.717 1163 K HN 0.265 nan 8.250 nan 0.000 0.442 1164 E N 0.797 120.996 120.200 -0.001 0.000 2.107 1164 E HA -0.033 4.316 4.350 -0.001 0.000 0.191 1164 E C 2.032 178.631 176.600 -0.001 0.000 0.982 1164 E CA 0.590 56.989 56.400 -0.001 0.000 0.809 1164 E CB -0.180 29.519 29.700 -0.001 0.000 0.756 1164 E HN 0.212 nan 8.360 nan 0.000 0.459 1165 I N 1.106 121.675 120.570 -0.001 0.000 2.226 1165 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 1165 I C 1.423 177.539 176.117 -0.001 0.000 1.100 1165 I CA 1.213 62.512 61.300 -0.001 0.000 1.374 1165 I CB -0.111 37.889 38.000 -0.001 0.000 1.057 1165 I HN 0.065 nan 8.210 nan 0.000 0.413 1166 D N 0.095 120.494 120.400 -0.001 0.000 2.123 1166 D HA -0.154 4.486 4.640 -0.001 0.000 0.200 1166 D C 2.204 178.504 176.300 -0.001 0.000 0.976 1166 D CA 0.833 54.832 54.000 -0.001 0.000 0.831 1166 D CB -0.183 40.617 40.800 -0.001 0.000 0.974 1166 D HN 0.039 nan 8.370 nan 0.000 0.469 1167 R N 0.583 121.083 120.500 -0.001 0.000 2.081 1167 R HA -0.004 4.336 4.340 -0.001 0.000 0.235 1167 R C 2.197 178.496 176.300 -0.001 0.000 1.131 1167 R CA 0.885 56.984 56.100 -0.001 0.000 0.960 1167 R CB -0.674 29.625 30.300 -0.001 0.000 0.856 1167 R HN 0.177 nan 8.270 nan 0.000 0.436 1168 L N -0.073 121.149 121.223 -0.001 0.000 2.083 1168 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 1168 L C 1.740 178.610 176.870 -0.002 0.000 1.083 1168 L CA 1.851 56.690 54.840 -0.002 0.000 0.752 1168 L CB -0.428 41.630 42.059 -0.002 0.000 0.899 1168 L HN 0.371 nan 8.230 nan 0.000 0.433 1169 N N -0.656 118.043 118.700 -0.001 0.000 2.270 1169 N HA -0.156 4.583 4.740 -0.001 0.000 0.181 1169 N C 1.648 177.157 175.510 -0.001 0.000 1.016 1169 N CA 0.692 53.741 53.050 -0.001 0.000 0.870 1169 N CB 0.083 38.569 38.487 -0.001 0.000 0.979 1169 N HN 0.359 nan 8.380 nan 0.000 0.431 1170 E N 0.433 120.633 120.200 -0.001 0.000 2.028 1170 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 1170 E C 1.946 178.545 176.600 -0.001 0.000 0.988 1170 E CA 0.930 57.329 56.400 -0.001 0.000 0.799 1170 E CB 0.045 29.744 29.700 -0.001 0.000 0.755 1170 E HN 0.090 nan 8.360 nan 0.000 0.447 1171 V N 1.306 121.219 119.914 -0.001 0.000 2.407 1171 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 1171 V C 2.269 178.361 176.094 -0.002 0.000 1.055 1171 V CA 1.699 63.998 62.300 -0.002 0.000 1.049 1171 V CB -0.652 31.170 31.823 -0.002 0.000 0.662 1171 V HN 0.329 nan 8.190 nan 0.000 0.455 1172 A N -0.266 122.553 122.820 -0.002 0.000 1.978 1172 A HA -0.255 4.064 4.320 -0.001 0.000 0.220 1172 A C 2.249 179.832 177.584 -0.001 0.000 1.170 1172 A CA 1.905 53.941 52.037 -0.002 0.000 0.636 1172 A CB -0.411 18.588 19.000 -0.002 0.000 0.810 1172 A HN 0.575 nan 8.150 nan 0.000 0.448 1173 K N -0.752 119.648 120.400 -0.001 0.000 2.288 1173 K HA -0.045 4.274 4.320 -0.001 0.000 0.201 1173 K C 0.336 176.936 176.600 -0.001 0.000 1.048 1173 K CA 1.329 57.615 56.287 -0.001 0.000 0.956 1173 K CB -0.121 32.379 32.500 -0.000 0.000 0.746 1173 K HN 0.615 nan 8.250 nan 0.000 0.461 1174 N N 0.196 118.895 118.700 -0.001 0.000 2.282 1174 N HA 0.052 4.791 4.740 -0.001 0.000 0.240 1174 N C 0.485 175.994 175.510 -0.002 0.000 1.182 1174 N CA -0.188 52.862 53.050 -0.001 0.000 0.874 1174 N CB 0.540 39.027 38.487 -0.001 0.000 1.126 1174 N HN -0.086 nan 8.380 nan 0.000 0.516 1175 L N 1.693 122.915 121.223 -0.002 0.000 2.201 1175 L HA -0.104 4.236 4.340 -0.001 0.000 0.212 1175 L C 1.724 178.592 176.870 -0.003 0.000 1.105 1175 L CA 1.589 56.427 54.840 -0.003 0.000 0.775 1175 L CB -0.639 41.418 42.059 -0.003 0.000 0.913 1175 L HN 0.374 nan 8.230 nan 0.000 0.440 1176 N N -1.025 117.673 118.700 -0.002 0.000 2.334 1176 N HA -0.264 4.475 4.740 -0.001 0.000 0.187 1176 N C 1.306 176.815 175.510 -0.002 0.000 1.016 1176 N CA 1.599 54.648 53.050 -0.002 0.000 0.879 1176 N CB -0.492 37.995 38.487 0.000 0.000 0.965 1176 N HN 0.518 nan 8.380 nan 0.000 0.438 1177 E N -0.383 119.815 120.200 -0.002 0.000 2.427 1177 E HA 0.043 4.393 4.350 -0.001 0.000 0.196 1177 E C 0.917 177.513 176.600 -0.006 0.000 1.028 1177 E CA 0.522 56.920 56.400 -0.003 0.000 0.864 1177 E CB 0.122 29.821 29.700 -0.002 0.000 0.813 1177 E HN 0.369 nan 8.360 nan 0.000 0.514 1178 S N 0.237 115.933 115.700 -0.007 0.000 2.524 1178 S HA 0.180 4.650 4.470 -0.001 0.000 0.215 1178 S C 0.404 174.997 174.600 -0.011 0.000 0.986 1178 S CA -0.029 58.165 58.200 -0.009 0.000 0.911 1178 S CB 0.380 63.575 63.200 -0.008 0.000 0.805 1178 S HN 0.059 nan 8.310 nan 0.000 0.501 1179 L N 0.806 122.023 121.223 -0.010 0.000 2.319 1179 L HA 0.590 4.930 4.340 -0.001 0.000 0.267 1179 L C -0.654 176.208 176.870 -0.014 0.000 1.011 1179 L CA -0.864 53.968 54.840 -0.013 0.000 0.818 1179 L CB 1.623 43.676 42.059 -0.010 0.000 1.316 1179 L HN 0.003 nan 8.230 nan 0.000 0.432 1180 I N 2.311 122.869 120.570 -0.020 0.000 2.269 1180 I HA 0.091 4.261 4.170 -0.001 0.000 0.293 1180 I C -0.419 175.688 176.117 -0.016 0.000 1.106 1180 I CA -0.221 61.065 61.300 -0.024 0.000 1.248 1180 I CB -0.017 37.958 38.000 -0.042 0.000 1.444 1180 I HN 0.621 nan 8.210 nan 0.000 0.497 1181 D N 5.259 125.655 120.400 -0.007 0.000 2.627 1181 D HA 0.277 4.916 4.640 -0.001 0.000 0.259 1181 D C 0.945 177.250 176.300 0.007 0.000 1.164 1181 D CA -0.703 53.296 54.000 -0.001 0.000 1.087 1181 D CB 0.684 41.484 40.800 0.001 0.000 1.217 1181 D HN 0.183 nan 8.370 nan 0.000 0.630 1182 L N -0.747 120.482 121.223 0.011 0.000 2.141 1182 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 1182 L C 2.639 179.526 176.870 0.028 0.000 1.094 1182 L CA 1.430 56.282 54.840 0.020 0.000 0.763 1182 L CB -0.489 41.581 42.059 0.018 0.000 0.908 1182 L HN 0.552 nan 8.230 nan 0.000 0.437 1183 Q N 0.532 120.345 119.800 0.023 0.000 2.079 1183 Q HA -0.282 4.057 4.340 -0.001 0.000 0.200 1183 Q C 2.030 178.051 176.000 0.034 0.000 0.974 1183 Q CA 1.890 57.709 55.803 0.026 0.000 0.840 1183 Q CB -0.073 28.676 28.738 0.018 0.000 0.898 1183 Q HN 0.361 nan 8.270 nan 0.000 0.430 1184 E N 0.762 120.979 120.200 0.029 0.000 2.110 1184 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 1184 E C 1.942 178.584 176.600 0.070 0.000 0.988 1184 E CA 1.286 57.707 56.400 0.035 0.000 0.804 1184 E CB -0.296 29.411 29.700 0.012 0.000 0.745 1184 E HN 0.546 nan 8.360 nan 0.000 0.458 1185 L N -0.558 120.706 121.223 0.067 0.000 2.201 1185 L HA -0.014 4.326 4.340 -0.001 0.000 0.212 1185 L C 2.422 179.390 176.870 0.163 0.000 1.105 1185 L CA 0.984 55.898 54.840 0.123 0.000 0.775 1185 L CB -0.641 41.467 42.059 0.082 0.000 0.913 1185 L HN 0.307 nan 8.230 nan 0.000 0.440 1186 G N 0.222 109.081 108.800 0.099 0.000 2.408 1186 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 1186 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 1186 G C 1.698 176.646 174.900 0.080 0.000 1.150 1186 G CA 0.406 45.552 45.100 0.078 0.000 0.776 1186 G HN 0.315 nan 8.290 nan 0.000 0.542 1187 K N -0.706 119.746 120.400 0.087 0.000 2.057 1187 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 1187 K C 2.175 178.849 176.600 0.123 0.000 1.050 1187 K CA 1.128 57.465 56.287 0.082 0.000 0.935 1187 K CB -0.348 32.189 32.500 0.062 0.000 0.715 1187 K HN 0.390 nan 8.250 nan 0.000 0.439 1188 Y N 2.439 122.768 120.300 0.047 0.000 2.128 1188 Y HA -0.275 4.274 4.550 -0.000 0.000 0.284 1188 Y C 2.319 178.314 175.900 0.158 0.000 1.154 1188 Y CA 1.824 59.979 58.100 0.092 0.000 1.149 1188 Y CB -0.241 38.250 38.460 0.053 0.000 0.976 1188 Y HN 0.117 nan 8.280 nan 0.000 0.505 1189 E N -0.611 119.576 120.200 -0.021 0.000 2.085 1189 E HA -0.280 4.070 4.350 -0.001 0.000 0.194 1189 E C 2.084 178.618 176.600 -0.110 0.000 0.994 1189 E CA 1.484 57.818 56.400 -0.109 0.000 0.801 1189 E CB -0.026 29.686 29.700 0.019 0.000 0.743 1189 E HN 0.508 nan 8.360 nan 0.000 0.453 1190 Q N -0.467 119.315 119.800 -0.030 0.000 2.124 1190 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 1190 Q C 1.929 177.921 176.000 -0.015 0.000 0.977 1190 Q CA 1.451 57.244 55.803 -0.015 0.000 0.850 1190 Q CB -0.665 28.084 28.738 0.018 0.000 0.901 1190 Q HN 0.530 nan 8.270 nan 0.000 0.429 1191 Y N 0.419 120.634 120.300 -0.141 0.000 2.145 1191 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 1191 Y C 2.029 177.815 175.900 -0.189 0.000 1.145 1191 Y CA 1.385 59.402 58.100 -0.138 0.000 1.148 1191 Y CB -0.302 38.091 38.460 -0.112 0.000 0.981 1191 Y HN 0.070 nan 8.280 nan 0.000 0.507 1192 I N 1.205 121.524 120.570 -0.419 0.000 2.928 1192 I HA -0.064 4.106 4.170 -0.001 0.000 0.266 1192 I C 1.193 177.108 176.117 -0.338 0.000 1.234 1192 I CA 0.312 61.285 61.300 -0.545 0.000 1.483 1192 I CB -0.553 37.106 38.000 -0.569 0.000 1.097 1192 I HN 0.251 nan 8.210 nan 0.000 0.455 1193 K N 0.000 120.258 120.400 -0.236 0.000 2.780 1193 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 1193 K CA 0.000 56.195 56.287 -0.153 0.000 0.838 1193 K CB 0.000 32.441 32.500 -0.099 0.000 1.064 1193 K HN 0.000 nan 8.250 nan 0.000 0.543