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 1bqp_1_B DATA FIRST_RESID 188 DATA SEQUENCE VTSYTLSDVV SLKDVVPEWV RIGFSATTGA EYAAHEVLSW SFHSELS 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 188 V HA 0.000 nan 4.120 nan 0.000 0.244 188 V C 0.000 176.070 176.094 -0.039 0.000 1.182 188 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 188 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 189 T N 3.066 117.597 114.554 -0.039 0.000 2.845 189 T HA 0.656 5.008 4.350 0.004 0.000 0.288 189 T C 0.063 174.679 174.700 -0.140 0.000 0.980 189 T CA -0.159 61.876 62.100 -0.109 0.000 1.071 189 T CB 1.642 70.477 68.868 -0.054 0.000 0.941 189 T HN 0.749 nan 8.240 nan 0.000 0.487 190 S N 2.228 117.745 115.700 -0.305 0.000 2.549 190 S HA 0.724 5.196 4.470 0.004 0.000 0.280 190 S C -1.945 172.390 174.600 -0.442 0.000 1.109 190 S CA -0.718 57.350 58.200 -0.221 0.000 0.905 190 S CB 0.778 63.919 63.200 -0.097 0.000 1.081 190 S HN 0.586 nan 8.310 nan 0.000 0.477 191 Y N 1.024 121.330 120.300 0.011 0.000 2.442 191 Y HA 0.650 5.202 4.550 0.003 0.000 0.344 191 Y C 0.402 176.310 175.900 0.014 0.000 0.976 191 Y CA -0.738 57.368 58.100 0.011 0.000 1.040 191 Y CB 2.468 40.935 38.460 0.012 0.000 1.228 191 Y HN 0.670 nan 8.280 nan 0.000 0.451 192 T N 3.430 118.074 114.554 0.151 0.000 2.909 192 T HA 0.761 5.114 4.350 0.004 0.000 0.299 192 T C -2.158 172.593 174.700 0.085 0.000 1.073 192 T CA -0.507 61.651 62.100 0.097 0.000 0.999 192 T CB 1.264 70.166 68.868 0.056 0.000 1.098 192 T HN 0.564 nan 8.240 nan 0.000 0.477 193 L N 3.073 124.335 121.223 0.066 0.000 2.466 193 L HA 0.912 5.254 4.340 0.004 0.000 0.258 193 L C -1.149 175.746 176.870 0.042 0.000 0.973 193 L CA 0.004 54.876 54.840 0.052 0.000 0.826 193 L CB 2.096 44.184 42.059 0.049 0.000 1.372 193 L HN 0.848 nan 8.230 nan 0.000 0.409 194 S N 2.369 118.089 115.700 0.033 0.000 2.565 194 S HA 0.901 5.373 4.470 0.004 0.000 0.269 194 S C -1.834 172.780 174.600 0.023 0.000 1.153 194 S CA -0.481 57.736 58.200 0.029 0.000 0.835 194 S CB 1.998 65.214 63.200 0.026 0.000 1.122 194 S HN 0.968 nan 8.310 nan 0.000 0.462 195 D N -0.041 120.372 120.400 0.021 0.000 2.755 195 D HA 0.346 4.988 4.640 0.004 0.000 0.277 195 D C -1.444 174.866 176.300 0.016 0.000 1.261 195 D CA -0.261 53.750 54.000 0.017 0.000 0.759 195 D CB 1.950 42.760 40.800 0.017 0.000 1.279 195 D HN 0.541 nan 8.370 nan 0.000 0.420 196 V N 1.206 121.128 119.914 0.013 0.000 2.498 196 V HA 0.515 4.638 4.120 0.004 0.000 0.279 196 V C -0.015 176.086 176.094 0.011 0.000 1.048 196 V CA -0.416 61.891 62.300 0.011 0.000 0.967 196 V CB 1.353 33.181 31.823 0.009 0.000 0.988 196 V HN 0.349 nan 8.190 nan 0.000 0.473 197 V N 3.792 123.713 119.914 0.012 0.000 2.447 197 V HA 0.261 4.383 4.120 0.004 0.000 0.292 197 V C 0.308 176.407 176.094 0.009 0.000 1.021 197 V CA -0.338 61.969 62.300 0.012 0.000 0.850 197 V CB 1.835 33.667 31.823 0.016 0.000 1.005 197 V HN 0.841 nan 8.190 nan 0.000 0.426 198 S N 4.702 120.406 115.700 0.007 0.000 3.919 198 S HA 0.163 4.635 4.470 0.004 0.000 0.245 198 S C 1.355 175.958 174.600 0.004 0.000 1.344 198 S CA -0.465 57.737 58.200 0.004 0.000 0.896 198 S CB -0.459 62.742 63.200 0.003 0.000 1.557 198 S HN 0.590 nan 8.310 nan 0.000 0.468 199 L N 4.273 125.498 121.223 0.004 0.000 2.034 199 L HA -0.191 4.151 4.340 0.004 0.000 0.217 199 L C 2.506 179.375 176.870 -0.002 0.000 1.077 199 L CA 1.975 56.817 54.840 0.003 0.000 0.769 199 L CB -0.608 41.453 42.059 0.003 0.000 0.890 199 L HN 0.577 nan 8.230 nan 0.000 0.435 200 K N -0.855 119.541 120.400 -0.006 0.000 2.160 200 K HA -0.214 4.108 4.320 0.004 0.000 0.206 200 K C 1.104 177.702 176.600 -0.003 0.000 1.047 200 K CA 1.821 58.102 56.287 -0.009 0.000 0.930 200 K CB -0.073 32.420 32.500 -0.011 0.000 0.720 200 K HN 0.421 nan 8.250 nan 0.000 0.450 201 D N -0.437 119.963 120.400 0.000 0.000 2.360 201 D HA -0.009 4.633 4.640 0.004 0.000 0.210 201 D C 1.443 177.746 176.300 0.005 0.000 1.047 201 D CA 0.327 54.329 54.000 0.003 0.000 0.854 201 D CB 0.771 41.573 40.800 0.003 0.000 0.936 201 D HN 0.054 nan 8.370 nan 0.000 0.514 202 V N 0.307 120.224 119.914 0.005 0.000 2.908 202 V HA 0.044 4.166 4.120 0.004 0.000 0.240 202 V C 0.960 177.059 176.094 0.009 0.000 1.117 202 V CA 0.335 62.639 62.300 0.007 0.000 1.133 202 V CB 1.003 32.830 31.823 0.007 0.000 0.857 202 V HN 0.019 nan 8.190 nan 0.000 0.478 203 V N -1.613 118.306 119.914 0.008 0.000 2.850 203 V HA 0.685 4.808 4.120 0.004 0.000 0.315 203 V C -2.597 173.506 176.094 0.014 0.000 1.064 203 V CA -2.234 60.073 62.300 0.011 0.000 0.979 203 V CB 0.853 32.682 31.823 0.009 0.000 1.039 203 V HN 0.176 nan 8.190 nan 0.000 0.452 204 P HA 0.342 nan 4.420 nan 0.000 0.275 204 P C 0.590 177.908 177.300 0.030 0.000 1.266 204 P CA -0.343 62.783 63.100 0.044 0.000 0.793 204 P CB 0.565 32.309 31.700 0.074 0.000 1.074 205 E N -0.896 119.328 120.200 0.040 0.000 2.110 205 E HA -0.138 4.214 4.350 0.004 0.000 0.193 205 E C -0.207 176.288 176.600 -0.175 0.000 0.988 205 E CA 1.212 57.576 56.400 -0.061 0.000 0.804 205 E CB -0.076 29.615 29.700 -0.015 0.000 0.745 205 E HN 0.421 nan 8.360 nan 0.000 0.458 206 W N 0.283 121.579 121.300 -0.006 0.000 2.606 206 W HA 0.411 5.073 4.660 0.004 0.000 0.332 206 W C -0.294 176.215 176.519 -0.017 0.000 1.052 206 W CA -0.750 56.588 57.345 -0.012 0.000 1.223 206 W CB 1.375 30.826 29.460 -0.014 0.000 1.383 206 W HN -0.244 nan 8.180 nan 0.000 0.524 207 V N -0.139 119.891 119.914 0.194 0.000 3.202 207 V HA 0.695 4.817 4.120 0.004 0.000 0.306 207 V C -0.980 175.155 176.094 0.067 0.000 1.283 207 V CA -1.774 60.582 62.300 0.094 0.000 1.065 207 V CB 2.218 34.057 31.823 0.027 0.000 1.079 207 V HN 0.582 nan 8.190 nan 0.000 0.448 208 R N 0.802 121.311 120.500 0.015 0.000 2.750 208 R HA 0.808 5.150 4.340 0.004 0.000 0.281 208 R C -1.067 175.196 176.300 -0.061 0.000 0.972 208 R CA -0.655 55.432 56.100 -0.021 0.000 0.912 208 R CB 2.164 32.461 30.300 -0.006 0.000 1.187 208 R HN 0.957 nan 8.270 nan 0.000 0.464 209 I N -1.419 119.087 120.570 -0.106 0.000 2.693 209 I HA 0.935 5.107 4.170 0.004 0.000 0.303 209 I C -0.025 176.045 176.117 -0.079 0.000 1.025 209 I CA -0.633 60.594 61.300 -0.121 0.000 1.086 209 I CB 2.436 40.296 38.000 -0.234 0.000 1.268 209 I HN 0.683 nan 8.210 nan 0.000 0.440 210 G N 3.080 111.737 108.800 -0.239 0.000 2.427 210 G HA2 0.541 4.503 3.960 0.004 0.000 0.306 210 G HA3 0.541 4.503 3.960 0.004 0.000 0.306 210 G C -1.929 172.532 174.900 -0.731 0.000 1.280 210 G CA -0.835 43.979 45.100 -0.477 0.000 0.837 210 G HN 0.574 nan 8.290 nan 0.000 0.482 211 F N -0.083 119.716 119.950 -0.252 0.000 2.561 211 F HA 0.821 5.349 4.527 0.002 0.000 0.321 211 F C 0.557 176.266 175.800 -0.152 0.000 1.065 211 F CA -0.816 57.040 58.000 -0.239 0.000 0.934 211 F CB 2.712 41.520 39.000 -0.321 0.000 1.215 211 F HN 0.515 nan 8.300 nan 0.000 0.471 212 S N 0.997 116.741 115.700 0.073 0.000 2.546 212 S HA 0.912 5.385 4.470 0.004 0.000 0.274 212 S C -1.551 173.002 174.600 -0.079 0.000 1.121 212 S CA -0.392 57.802 58.200 -0.010 0.000 0.887 212 S CB 1.618 64.802 63.200 -0.027 0.000 1.094 212 S HN 1.007 nan 8.310 nan 0.000 0.474 213 A N 2.072 124.808 122.820 -0.141 0.000 2.566 213 A HA 0.820 5.142 4.320 0.004 0.000 0.297 213 A C -0.495 176.935 177.584 -0.258 0.000 1.059 213 A CA -0.482 51.354 52.037 -0.335 0.000 0.691 213 A CB 1.337 20.047 19.000 -0.484 0.000 1.282 213 A HN 1.164 nan 8.150 nan 0.000 0.401 214 T N -1.187 113.200 114.554 -0.278 0.000 2.865 214 T HA 0.918 5.270 4.350 0.004 0.000 0.294 214 T C -0.144 174.554 174.700 -0.004 0.000 1.119 214 T CA -0.067 61.974 62.100 -0.098 0.000 1.007 214 T CB 1.639 70.474 68.868 -0.056 0.000 1.225 214 T HN 1.863 nan 8.240 nan 0.000 0.515 215 T N -2.305 112.290 114.554 0.067 0.000 2.865 215 T HA 0.890 5.242 4.350 0.004 0.000 0.294 215 T C 0.310 175.065 174.700 0.092 0.000 1.119 215 T CA -0.163 62.021 62.100 0.139 0.000 1.007 215 T CB 1.638 70.630 68.868 0.206 0.000 1.225 215 T HN 1.196 nan 8.240 nan 0.000 0.515 216 G N -0.239 108.629 108.800 0.113 0.000 3.418 216 G HA2 0.579 4.541 3.960 0.004 0.000 0.179 216 G HA3 0.579 4.541 3.960 0.004 0.000 0.179 216 G C 1.132 176.098 174.900 0.109 0.000 1.212 216 G CA 0.091 45.238 45.100 0.080 0.000 0.935 216 G HN 1.068 nan 8.290 nan 0.000 0.716 217 A N -0.464 122.408 122.820 0.086 0.000 2.015 217 A HA 0.305 4.627 4.320 0.004 0.000 0.219 217 A C 1.028 178.696 177.584 0.140 0.000 1.163 217 A CA 1.280 53.374 52.037 0.095 0.000 0.646 217 A CB -0.279 18.753 19.000 0.053 0.000 0.806 217 A HN 0.483 nan 8.150 nan 0.000 0.448 218 E N -2.256 118.008 120.200 0.106 0.000 2.264 218 E HA 0.609 4.961 4.350 0.004 0.000 0.260 218 E C -1.200 175.465 176.600 0.109 0.000 0.961 218 E CA -0.735 55.667 56.400 0.002 0.000 0.834 218 E CB 1.539 31.192 29.700 -0.079 0.000 1.230 218 E HN 0.501 nan 8.360 nan 0.000 0.412 219 Y N -1.996 118.312 120.300 0.014 0.000 2.788 219 Y HA 0.807 5.360 4.550 0.004 0.000 0.335 219 Y C -1.403 174.485 175.900 -0.021 0.000 1.287 219 Y CA -1.153 56.961 58.100 0.023 0.000 1.068 219 Y CB 0.878 39.350 38.460 0.021 0.000 1.340 219 Y HN 0.629 nan 8.280 nan 0.000 0.449 220 A N 0.504 123.439 122.820 0.191 0.000 2.544 220 A HA 0.817 5.139 4.320 0.004 0.000 0.291 220 A C -1.779 175.706 177.584 -0.165 0.000 1.055 220 A CA -0.624 51.383 52.037 -0.049 0.000 0.651 220 A CB 0.424 19.271 19.000 -0.255 0.000 1.296 220 A HN 1.861 nan 8.150 nan 0.000 0.431 221 A N 1.038 123.739 122.820 -0.198 0.000 2.331 221 A HA 0.688 5.010 4.320 0.004 0.000 0.283 221 A C -0.433 176.952 177.584 -0.330 0.000 1.142 221 A CA -0.272 51.675 52.037 -0.151 0.000 0.812 221 A CB 0.087 19.047 19.000 -0.067 0.000 1.074 221 A HN 0.750 nan 8.150 nan 0.000 0.497 222 H N 1.917 120.974 119.070 -0.022 0.000 2.589 222 H HA 0.455 5.013 4.556 0.003 0.000 0.335 222 H C -0.941 174.342 175.328 -0.076 0.000 1.019 222 H CA -0.299 55.718 56.048 -0.052 0.000 1.213 222 H CB 1.500 31.231 29.762 -0.052 0.000 1.472 222 H HN 0.802 nan 8.280 nan 0.000 0.508 223 E N 1.663 121.857 120.200 -0.010 0.000 2.367 223 E HA 0.503 4.855 4.350 0.004 0.000 0.273 223 E C -0.984 175.531 176.600 -0.141 0.000 0.903 223 E CA -1.005 55.357 56.400 -0.065 0.000 0.764 223 E CB 3.275 32.946 29.700 -0.048 0.000 1.252 223 E HN 0.144 nan 8.360 nan 0.000 0.446 224 V N 2.666 122.468 119.914 -0.188 0.000 2.540 224 V HA 0.167 4.289 4.120 0.004 0.000 0.302 224 V C -0.109 175.912 176.094 -0.122 0.000 1.035 224 V CA -0.485 61.652 62.300 -0.271 0.000 0.873 224 V CB 1.517 33.001 31.823 -0.565 0.000 0.992 224 V HN 0.618 nan 8.190 nan 0.000 0.428 225 L N 3.197 124.374 121.223 -0.076 0.000 2.470 225 L HA 0.338 4.680 4.340 0.004 0.000 0.219 225 L C 0.905 177.799 176.870 0.041 0.000 1.071 225 L CA 0.875 55.708 54.840 -0.010 0.000 0.850 225 L CB 0.261 42.316 42.059 -0.006 0.000 1.040 225 L HN 0.877 nan 8.230 nan 0.000 0.475 226 S N -2.902 112.840 115.700 0.071 0.000 2.587 226 S HA 0.587 5.059 4.470 0.004 0.000 0.269 226 S C -2.125 172.655 174.600 0.299 0.000 1.154 226 S CA -0.752 57.544 58.200 0.160 0.000 0.824 226 S CB 1.826 65.102 63.200 0.127 0.000 1.118 226 S HN 0.062 nan 8.310 nan 0.000 0.462 227 W N 1.867 123.239 121.300 0.121 0.000 3.624 227 W HA 0.674 5.335 4.660 0.002 0.000 0.312 227 W C -1.449 175.176 176.519 0.177 0.000 1.203 227 W CA -0.084 57.381 57.345 0.199 0.000 1.225 227 W CB 1.509 31.154 29.460 0.308 0.000 1.321 227 W HN 1.392 nan 8.180 nan 0.000 0.506 228 S N 4.609 120.479 115.700 0.283 0.000 2.569 228 S HA 0.897 5.369 4.470 0.004 0.000 0.280 228 S C -1.682 172.947 174.600 0.048 0.000 1.111 228 S CA -0.605 57.620 58.200 0.041 0.000 0.887 228 S CB 2.708 65.965 63.200 0.094 0.000 1.095 228 S HN 0.701 nan 8.310 nan 0.000 0.476 229 F N 1.687 121.523 119.950 -0.190 0.000 2.619 229 F HA 0.640 5.169 4.527 0.004 0.000 0.308 229 F C -1.312 174.477 175.800 -0.017 0.000 1.097 229 F CA -0.284 57.646 58.000 -0.117 0.000 0.953 229 F CB 1.928 40.752 39.000 -0.293 0.000 1.287 229 F HN 0.991 nan 8.300 nan 0.000 0.446 230 H N 3.017 121.497 119.070 -0.985 0.000 3.042 230 H HA 0.548 5.106 4.556 0.003 0.000 0.345 230 H C -1.944 172.890 175.328 -0.824 0.000 1.052 230 H CA -0.171 55.503 56.048 -0.624 0.000 1.311 230 H CB 2.005 31.582 29.762 -0.308 0.000 1.810 230 H HN 0.780 nan 8.280 nan 0.000 0.505 231 S N 3.645 118.841 115.700 -0.839 0.000 2.569 231 S HA 0.522 4.994 4.470 0.004 0.000 0.280 231 S C -0.855 173.508 174.600 -0.396 0.000 1.111 231 S CA -0.971 56.968 58.200 -0.436 0.000 0.887 231 S CB 3.136 66.270 63.200 -0.110 0.000 1.095 231 S HN 0.719 nan 8.310 nan 0.000 0.476 232 E N 1.131 121.228 120.200 -0.173 0.000 2.274 232 E HA 0.519 4.871 4.350 0.004 0.000 0.269 232 E C -2.188 174.369 176.600 -0.072 0.000 0.891 232 E CA -0.814 55.523 56.400 -0.104 0.000 0.784 232 E CB 1.561 31.267 29.700 0.009 0.000 1.225 232 E HN 0.608 nan 8.360 nan 0.000 0.412 233 L N 3.474 124.648 121.223 -0.081 0.000 2.325 233 L HA 0.510 4.852 4.340 0.004 0.000 0.281 233 L C -0.708 176.127 176.870 -0.057 0.000 1.004 233 L CA -0.118 54.674 54.840 -0.079 0.000 0.823 233 L CB 1.720 43.705 42.059 -0.124 0.000 1.236 233 L HN 0.525 nan 8.230 nan 0.000 0.415 234 S N 0.000 115.675 115.700 -0.042 0.000 0.000 234 S HA 0.000 4.472 4.470 0.004 0.000 0.000 234 S CA 0.000 58.183 58.200 -0.029 0.000 0.000 234 S CB 0.000 63.188 63.200 -0.021 0.000 0.000 234 S HN 0.000 nan 8.310 nan 0.000 0.000