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_D 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 0.000 176.068 176.094 -0.044 0.000 1.182 188 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 188 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 189 T N 3.175 117.698 114.554 -0.051 0.000 2.841 189 T HA 0.658 5.020 4.350 0.020 0.000 0.285 189 T C -0.582 174.009 174.700 -0.182 0.000 0.991 189 T CA -0.442 61.581 62.100 -0.128 0.000 0.966 189 T CB 1.716 70.538 68.868 -0.078 0.000 0.962 189 T HN 0.700 nan 8.240 nan 0.000 0.438 190 S N 2.272 117.784 115.700 -0.313 0.000 2.566 190 S HA 0.829 5.311 4.470 0.020 0.000 0.298 190 S C -1.790 172.501 174.600 -0.514 0.000 1.083 190 S CA -0.563 57.480 58.200 -0.261 0.000 0.978 190 S CB 0.745 63.879 63.200 -0.109 0.000 1.073 190 S HN 0.563 nan 8.310 nan 0.000 0.491 191 Y N 0.657 120.963 120.300 0.011 0.000 2.477 191 Y HA 0.646 5.208 4.550 0.020 0.000 0.347 191 Y C 0.376 176.285 175.900 0.015 0.000 0.981 191 Y CA -0.662 57.444 58.100 0.011 0.000 1.033 191 Y CB 2.425 40.891 38.460 0.011 0.000 1.245 191 Y HN 0.637 nan 8.280 nan 0.000 0.455 192 T N 2.838 117.486 114.554 0.155 0.000 2.894 192 T HA 0.734 5.096 4.350 0.020 0.000 0.309 192 T C -2.373 172.378 174.700 0.085 0.000 1.208 192 T CA -0.488 61.671 62.100 0.099 0.000 1.016 192 T CB 1.331 70.233 68.868 0.056 0.000 1.192 192 T HN 0.557 nan 8.240 nan 0.000 0.491 193 L N 2.618 123.881 121.223 0.067 0.000 2.472 193 L HA 0.868 5.221 4.340 0.020 0.000 0.260 193 L C -1.284 175.612 176.870 0.042 0.000 0.963 193 L CA -0.020 54.852 54.840 0.053 0.000 0.829 193 L CB 2.362 44.452 42.059 0.051 0.000 1.348 193 L HN 0.774 nan 8.230 nan 0.000 0.408 194 S N 2.324 118.044 115.700 0.034 0.000 2.564 194 S HA 0.890 5.372 4.470 0.020 0.000 0.274 194 S C -1.822 172.793 174.600 0.024 0.000 1.124 194 S CA -0.680 57.538 58.200 0.029 0.000 0.869 194 S CB 2.169 65.384 63.200 0.025 0.000 1.105 194 S HN 0.697 nan 8.310 nan 0.000 0.472 195 D N 0.398 120.812 120.400 0.022 0.000 2.720 195 D HA 0.281 4.933 4.640 0.020 0.000 0.239 195 D C -1.225 175.085 176.300 0.017 0.000 1.218 195 D CA -0.450 53.561 54.000 0.018 0.000 0.748 195 D CB 1.623 42.434 40.800 0.018 0.000 1.387 195 D HN 0.475 nan 8.370 nan 0.000 0.438 196 V N 0.265 120.187 119.914 0.013 0.000 2.530 196 V HA 0.802 4.934 4.120 0.020 0.000 0.282 196 V C -0.499 175.602 176.094 0.012 0.000 1.048 196 V CA -0.238 62.069 62.300 0.012 0.000 0.997 196 V CB 1.129 32.957 31.823 0.009 0.000 0.987 196 V HN 0.308 nan 8.190 nan 0.000 0.477 197 V N 4.236 124.157 119.914 0.012 0.000 2.525 197 V HA 0.397 4.529 4.120 0.020 0.000 0.299 197 V C 0.319 176.418 176.094 0.009 0.000 1.034 197 V CA -0.190 62.117 62.300 0.012 0.000 0.863 197 V CB 1.797 33.630 31.823 0.016 0.000 0.999 197 V HN 1.020 nan 8.190 nan 0.000 0.423 198 S N 4.923 120.626 115.700 0.006 0.000 3.036 198 S HA 0.329 4.811 4.470 0.020 0.000 0.301 198 S C 1.287 175.889 174.600 0.002 0.000 1.205 198 S CA -0.443 57.758 58.200 0.003 0.000 0.999 198 S CB -0.300 62.901 63.200 0.002 0.000 1.337 198 S HN 0.650 nan 8.310 nan 0.000 0.515 199 L N 3.739 124.963 121.223 0.002 0.000 2.021 199 L HA -0.188 4.164 4.340 0.020 0.000 0.215 199 L C 2.622 179.489 176.870 -0.006 0.000 1.074 199 L CA 1.693 56.533 54.840 0.000 0.000 0.760 199 L CB -0.389 41.670 42.059 -0.000 0.000 0.889 199 L HN 0.577 nan 8.230 nan 0.000 0.433 200 K N -0.239 120.155 120.400 -0.011 0.000 2.218 200 K HA -0.230 4.103 4.320 0.020 0.000 0.205 200 K C 1.406 178.001 176.600 -0.007 0.000 1.046 200 K CA 1.784 58.063 56.287 -0.014 0.000 0.933 200 K CB 0.019 32.509 32.500 -0.015 0.000 0.728 200 K HN 0.360 nan 8.250 nan 0.000 0.454 201 D N -0.635 119.763 120.400 -0.003 0.000 2.346 201 D HA -0.024 4.628 4.640 0.020 0.000 0.206 201 D C 1.516 177.818 176.300 0.003 0.000 1.001 201 D CA 0.539 54.539 54.000 0.000 0.000 0.871 201 D CB 0.651 41.452 40.800 0.001 0.000 0.943 201 D HN 0.083 nan 8.370 nan 0.000 0.518 202 V N 0.541 120.457 119.914 0.003 0.000 2.690 202 V HA 0.024 4.156 4.120 0.020 0.000 0.240 202 V C 1.125 177.223 176.094 0.007 0.000 1.078 202 V CA 0.386 62.690 62.300 0.005 0.000 1.102 202 V CB 0.525 32.352 31.823 0.006 0.000 0.800 202 V HN -0.029 nan 8.190 nan 0.000 0.479 203 V N -1.669 118.248 119.914 0.005 0.000 2.834 203 V HA 0.633 4.765 4.120 0.020 0.000 0.313 203 V C -2.405 173.695 176.094 0.009 0.000 1.060 203 V CA -2.194 60.111 62.300 0.008 0.000 0.989 203 V CB 0.502 32.328 31.823 0.006 0.000 1.041 203 V HN 0.193 nan 8.190 nan 0.000 0.459 204 P HA 0.308 nan 4.420 nan 0.000 0.275 204 P C 0.599 177.905 177.300 0.011 0.000 1.270 204 P CA -0.344 62.778 63.100 0.036 0.000 0.791 204 P CB 0.553 32.296 31.700 0.071 0.000 1.089 205 E N -1.128 119.078 120.200 0.009 0.000 2.150 205 E HA -0.102 4.260 4.350 0.020 0.000 0.193 205 E C -0.211 176.237 176.600 -0.252 0.000 0.985 205 E CA 1.019 57.347 56.400 -0.119 0.000 0.814 205 E CB -0.039 29.593 29.700 -0.114 0.000 0.752 205 E HN 0.421 nan 8.360 nan 0.000 0.466 206 W N 0.960 122.257 121.300 -0.006 0.000 2.478 206 W HA 0.365 5.024 4.660 -0.002 0.000 0.318 206 W C -0.260 176.249 176.519 -0.017 0.000 1.062 206 W CA -0.745 56.593 57.345 -0.012 0.000 1.210 206 W CB 1.308 30.759 29.460 -0.014 0.000 1.325 206 W HN -0.247 nan 8.180 nan 0.000 0.496 207 V N 0.403 120.433 119.914 0.193 0.000 3.167 207 V HA 0.689 4.821 4.120 0.020 0.000 0.310 207 V C -0.795 175.339 176.094 0.067 0.000 1.207 207 V CA -1.845 60.511 62.300 0.094 0.000 1.059 207 V CB 2.222 34.060 31.823 0.025 0.000 1.079 207 V HN 0.536 nan 8.190 nan 0.000 0.446 208 R N 1.123 121.632 120.500 0.015 0.000 2.599 208 R HA 0.761 5.113 4.340 0.020 0.000 0.295 208 R C -0.884 175.377 176.300 -0.064 0.000 0.963 208 R CA -0.646 55.440 56.100 -0.024 0.000 0.883 208 R CB 2.101 32.397 30.300 -0.007 0.000 1.171 208 R HN 0.942 nan 8.270 nan 0.000 0.450 209 I N -1.164 119.333 120.570 -0.122 0.000 2.607 209 I HA 0.921 5.103 4.170 0.020 0.000 0.305 209 I C 0.129 176.202 176.117 -0.074 0.000 0.995 209 I CA -0.589 60.628 61.300 -0.138 0.000 1.148 209 I CB 2.219 40.043 38.000 -0.294 0.000 1.323 209 I HN 0.668 nan 8.210 nan 0.000 0.461 210 G N 3.280 111.962 108.800 -0.196 0.000 2.428 210 G HA2 0.509 4.481 3.960 0.020 0.000 0.304 210 G HA3 0.509 4.481 3.960 0.020 0.000 0.304 210 G C -1.894 172.641 174.900 -0.610 0.000 1.303 210 G CA -0.859 44.016 45.100 -0.376 0.000 0.825 210 G HN 0.578 nan 8.290 nan 0.000 0.484 211 F N -0.069 119.743 119.950 -0.230 0.000 2.538 211 F HA 0.801 5.342 4.527 0.024 0.000 0.325 211 F C 0.571 176.285 175.800 -0.145 0.000 1.066 211 F CA -0.813 57.048 58.000 -0.232 0.000 0.946 211 F CB 2.748 41.549 39.000 -0.333 0.000 1.199 211 F HN 0.490 nan 8.300 nan 0.000 0.473 212 S N 1.157 116.907 115.700 0.085 0.000 2.540 212 S HA 0.886 5.368 4.470 0.020 0.000 0.275 212 S C -1.520 173.033 174.600 -0.078 0.000 1.123 212 S CA -0.420 57.777 58.200 -0.005 0.000 0.907 212 S CB 1.541 64.731 63.200 -0.018 0.000 1.081 212 S HN 0.904 nan 8.310 nan 0.000 0.476 213 A N 2.316 125.054 122.820 -0.136 0.000 2.547 213 A HA 0.864 5.196 4.320 0.020 0.000 0.297 213 A C -0.452 176.979 177.584 -0.255 0.000 1.056 213 A CA -0.557 51.286 52.037 -0.323 0.000 0.688 213 A CB 1.493 20.234 19.000 -0.431 0.000 1.282 213 A HN 1.060 nan 8.150 nan 0.000 0.400 214 T N -1.243 113.134 114.554 -0.295 0.000 2.865 214 T HA 0.904 5.267 4.350 0.020 0.000 0.294 214 T C -0.201 174.486 174.700 -0.022 0.000 1.119 214 T CA -0.081 61.952 62.100 -0.111 0.000 1.007 214 T CB 1.619 70.449 68.868 -0.064 0.000 1.225 214 T HN 1.738 nan 8.240 nan 0.000 0.515 215 T N -2.102 112.486 114.554 0.057 0.000 2.906 215 T HA 0.871 5.233 4.350 0.020 0.000 0.295 215 T C 0.370 175.123 174.700 0.088 0.000 1.075 215 T CA -0.204 61.975 62.100 0.130 0.000 1.005 215 T CB 1.692 70.678 68.868 0.197 0.000 1.136 215 T HN 1.147 nan 8.240 nan 0.000 0.498 216 G N -0.076 108.785 108.800 0.101 0.000 3.324 216 G HA2 0.579 4.551 3.960 0.020 0.000 0.188 216 G HA3 0.579 4.551 3.960 0.020 0.000 0.188 216 G C 1.133 176.091 174.900 0.097 0.000 1.384 216 G CA 0.024 45.167 45.100 0.071 0.000 0.841 216 G HN 1.034 nan 8.290 nan 0.000 0.758 217 A N -0.516 122.346 122.820 0.070 0.000 2.014 217 A HA 0.345 4.677 4.320 0.020 0.000 0.218 217 A C 0.999 178.637 177.584 0.090 0.000 1.163 217 A CA 1.119 53.201 52.037 0.076 0.000 0.652 217 A CB -0.212 18.810 19.000 0.038 0.000 0.808 217 A HN 0.463 nan 8.150 nan 0.000 0.449 218 E N -1.963 118.263 120.200 0.044 0.000 2.235 218 E HA 0.597 4.959 4.350 0.020 0.000 0.265 218 E C -1.247 175.356 176.600 0.006 0.000 0.940 218 E CA -0.740 55.602 56.400 -0.095 0.000 0.819 218 E CB 1.551 31.172 29.700 -0.133 0.000 1.206 218 E HN 0.505 nan 8.360 nan 0.000 0.409 219 Y N -1.463 118.846 120.300 0.015 0.000 2.705 219 Y HA 0.866 5.427 4.550 0.020 0.000 0.332 219 Y C -1.203 174.689 175.900 -0.014 0.000 1.221 219 Y CA -1.235 56.880 58.100 0.025 0.000 1.059 219 Y CB 1.126 39.598 38.460 0.021 0.000 1.298 219 Y HN 0.569 nan 8.280 nan 0.000 0.459 220 A N 0.570 123.514 122.820 0.207 0.000 2.597 220 A HA 0.803 5.136 4.320 0.020 0.000 0.292 220 A C -1.675 175.824 177.584 -0.141 0.000 1.057 220 A CA -0.581 51.441 52.037 -0.024 0.000 0.674 220 A CB 0.553 19.421 19.000 -0.219 0.000 1.278 220 A HN 1.743 nan 8.150 nan 0.000 0.416 221 A N 0.534 123.250 122.820 -0.175 0.000 2.327 221 A HA 0.682 5.015 4.320 0.020 0.000 0.283 221 A C -0.556 176.835 177.584 -0.321 0.000 1.127 221 A CA -0.092 51.863 52.037 -0.137 0.000 0.810 221 A CB -0.107 18.854 19.000 -0.066 0.000 1.066 221 A HN 0.920 nan 8.150 nan 0.000 0.492 222 H N 0.981 120.036 119.070 -0.026 0.000 2.646 222 H HA 0.491 5.060 4.556 0.022 0.000 0.328 222 H C -0.523 174.757 175.328 -0.081 0.000 0.998 222 H CA -0.394 55.620 56.048 -0.057 0.000 1.225 222 H CB 1.249 30.976 29.762 -0.058 0.000 1.457 222 H HN 0.780 nan 8.280 nan 0.000 0.505 223 E N 1.888 122.079 120.200 -0.016 0.000 2.367 223 E HA 0.615 4.977 4.350 0.020 0.000 0.273 223 E C -1.370 175.147 176.600 -0.138 0.000 0.903 223 E CA -1.174 55.186 56.400 -0.066 0.000 0.764 223 E CB 2.438 32.111 29.700 -0.046 0.000 1.252 223 E HN 0.183 nan 8.360 nan 0.000 0.446 224 V N 2.503 122.306 119.914 -0.184 0.000 2.513 224 V HA 0.158 4.290 4.120 0.020 0.000 0.299 224 V C 0.211 176.238 176.094 -0.112 0.000 1.035 224 V CA -0.660 61.484 62.300 -0.259 0.000 0.889 224 V CB 1.357 32.872 31.823 -0.513 0.000 0.988 224 V HN 0.672 nan 8.190 nan 0.000 0.440 225 L N 2.821 124.000 121.223 -0.072 0.000 2.357 225 L HA 0.313 4.665 4.340 0.020 0.000 0.211 225 L C 0.966 177.866 176.870 0.050 0.000 1.075 225 L CA 0.964 55.801 54.840 -0.005 0.000 0.830 225 L CB -0.032 42.026 42.059 -0.003 0.000 0.996 225 L HN 0.918 nan 8.230 nan 0.000 0.467 226 S N -3.116 112.633 115.700 0.081 0.000 2.615 226 S HA 0.593 5.075 4.470 0.020 0.000 0.269 226 S C -2.075 172.716 174.600 0.318 0.000 1.161 226 S CA -0.744 57.562 58.200 0.176 0.000 0.817 226 S CB 2.076 65.359 63.200 0.138 0.000 1.131 226 S HN 0.065 nan 8.310 nan 0.000 0.467 227 W N 1.727 123.108 121.300 0.136 0.000 3.624 227 W HA 0.673 5.343 4.660 0.017 0.000 0.312 227 W C -1.394 175.232 176.519 0.177 0.000 1.203 227 W CA -0.253 57.218 57.345 0.210 0.000 1.225 227 W CB 1.556 31.199 29.460 0.304 0.000 1.321 227 W HN 1.316 nan 8.180 nan 0.000 0.506 228 S N 5.614 121.530 115.700 0.360 0.000 2.548 228 S HA 0.894 5.377 4.470 0.020 0.000 0.286 228 S C -1.842 172.824 174.600 0.110 0.000 1.098 228 S CA -0.445 57.816 58.200 0.101 0.000 0.930 228 S CB 2.216 65.490 63.200 0.122 0.000 1.070 228 S HN 0.643 nan 8.310 nan 0.000 0.480 229 F N 2.764 122.618 119.950 -0.159 0.000 2.619 229 F HA 0.628 5.167 4.527 0.020 0.000 0.308 229 F C -1.257 174.537 175.800 -0.009 0.000 1.097 229 F CA -0.329 57.609 58.000 -0.102 0.000 0.953 229 F CB 1.951 40.781 39.000 -0.284 0.000 1.287 229 F HN 0.968 nan 8.300 nan 0.000 0.446 230 H N 3.209 121.668 119.070 -1.020 0.000 3.042 230 H HA 0.526 5.095 4.556 0.022 0.000 0.345 230 H C -1.981 172.823 175.328 -0.874 0.000 1.052 230 H CA -0.189 55.456 56.048 -0.671 0.000 1.311 230 H CB 1.974 31.546 29.762 -0.317 0.000 1.810 230 H HN 0.780 nan 8.280 nan 0.000 0.505 231 S N 3.550 118.587 115.700 -1.105 0.000 2.568 231 S HA 0.581 5.063 4.470 0.020 0.000 0.293 231 S C -0.712 173.527 174.600 -0.602 0.000 1.089 231 S CA -0.926 56.890 58.200 -0.639 0.000 0.945 231 S CB 3.127 66.189 63.200 -0.230 0.000 1.077 231 S HN 0.706 nan 8.310 nan 0.000 0.485 232 E N 0.685 120.716 120.200 -0.281 0.000 2.294 232 E HA 0.515 4.877 4.350 0.020 0.000 0.272 232 E C -2.060 174.483 176.600 -0.095 0.000 0.896 232 E CA -0.592 55.717 56.400 -0.151 0.000 0.802 232 E CB 1.463 31.160 29.700 -0.006 0.000 1.267 232 E HN 0.636 nan 8.360 nan 0.000 0.406 233 L N 2.900 124.066 121.223 -0.095 0.000 2.341 233 L HA 0.623 4.975 4.340 0.020 0.000 0.278 233 L C -0.904 175.931 176.870 -0.059 0.000 1.005 233 L CA -0.014 54.775 54.840 -0.085 0.000 0.818 233 L CB 1.874 43.860 42.059 -0.121 0.000 1.259 233 L HN 0.451 nan 8.230 nan 0.000 0.418 234 S N 0.000 115.673 115.700 -0.045 0.000 0.000 234 S HA 0.000 4.482 4.470 0.020 0.000 0.000 234 S CA 0.000 58.182 58.200 -0.030 0.000 0.000 234 S CB 0.000 63.187 63.200 -0.021 0.000 0.000 234 S HN 0.000 nan 8.310 nan 0.000 0.000