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 1x9b_1_A DATA FIRST_RESID 1 DATA SEQUENCE RNLSDRAKFE SMINSPSKSV FVRNLNELEA LAVRLGKSYR IQLDQAKEKW DATA SEQUENCE KVK 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 1 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 1 R C 0.000 176.299 176.300 -0.001 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 1 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 2 N N 0.670 119.369 118.700 -0.002 0.000 2.322 2 N HA 0.053 4.793 4.740 -0.001 0.000 0.270 2 N C 0.725 176.231 175.510 -0.006 0.000 1.286 2 N CA -0.315 52.733 53.050 -0.003 0.000 0.948 2 N CB 0.363 38.849 38.487 -0.003 0.000 1.164 2 N HN 0.150 8.528 8.380 -0.003 0.000 0.551 3 L N -3.299 117.920 121.223 -0.006 0.000 4.232 3 L HA -0.183 4.152 4.340 -0.009 0.000 0.415 3 L C -0.424 176.436 176.870 -0.016 0.000 1.168 3 L CA 0.855 55.689 54.840 -0.011 0.000 0.966 3 L CB -0.509 41.542 42.059 -0.014 0.000 2.052 3 L HN 0.381 8.609 8.230 -0.004 0.000 0.887 4 S N -2.358 113.336 115.700 -0.010 0.000 4.120 4 S HA -0.021 4.434 4.470 -0.025 0.000 0.196 4 S C -0.076 174.520 174.600 -0.006 0.000 1.447 4 S CA -0.845 57.348 58.200 -0.012 0.000 0.939 4 S CB -0.619 62.580 63.200 -0.001 0.000 1.496 4 S HN -0.102 8.164 8.310 -0.005 0.042 0.460 5 D N 4.482 124.870 120.400 -0.019 0.000 2.218 5 D HA -0.244 4.409 4.640 0.023 0.000 0.204 5 D C 1.611 177.915 176.300 0.007 0.000 0.976 5 D CA 3.202 57.201 54.000 -0.001 0.000 0.853 5 D CB -0.161 40.629 40.800 -0.017 0.000 0.939 5 D HN -0.141 8.153 8.370 -0.033 0.057 0.481 6 R N -0.852 119.605 120.500 -0.071 0.000 2.096 6 R HA -0.253 3.964 4.340 -0.204 0.000 0.235 6 R C 1.466 177.805 176.300 0.064 0.000 1.127 6 R CA 3.210 59.244 56.100 -0.110 0.000 0.968 6 R CB -0.432 29.744 30.300 -0.207 0.000 0.861 6 R HN 0.190 8.384 8.270 -0.091 0.022 0.440 7 A N -1.184 121.667 122.820 0.051 0.000 1.930 7 A HA -0.200 4.173 4.320 0.089 0.000 0.217 7 A C 2.116 179.761 177.584 0.101 0.000 1.175 7 A CA 2.999 55.081 52.037 0.075 0.000 0.627 7 A CB -0.862 18.164 19.000 0.043 0.000 0.815 7 A HN -0.502 7.551 8.150 0.016 0.107 0.443 8 K N -1.002 119.454 120.400 0.094 0.000 2.057 8 K HA -0.307 4.048 4.320 0.059 0.000 0.207 8 K C 2.406 179.081 176.600 0.126 0.000 1.049 8 K CA 3.022 59.361 56.287 0.086 0.000 0.931 8 K CB -0.223 32.316 32.500 0.065 0.000 0.714 8 K HN -0.753 7.457 8.250 0.075 0.084 0.440 9 F N 0.883 120.860 119.950 0.045 0.000 2.075 9 F HA -0.432 4.146 4.527 0.086 0.000 0.297 9 F C 1.564 177.434 175.800 0.117 0.000 1.113 9 F CA 4.179 62.236 58.000 0.095 0.000 1.218 9 F CB 0.212 39.297 39.000 0.140 0.000 0.984 9 F HN -0.107 8.376 8.300 0.305 0.000 0.472 10 E N -1.224 119.216 120.200 0.401 0.000 2.204 10 E HA -0.394 4.154 4.350 0.330 0.000 0.195 10 E C 2.237 178.926 176.600 0.150 0.000 0.990 10 E CA 2.673 59.239 56.400 0.275 0.000 0.821 10 E CB -0.531 29.301 29.700 0.220 0.000 0.750 10 E HN -0.074 8.523 8.360 0.395 0.000 0.477 11 S N -1.084 114.684 115.700 0.113 0.000 2.377 11 S HA -0.214 4.298 4.470 0.069 0.000 0.223 11 S C 2.109 176.738 174.600 0.049 0.000 1.030 11 S CA 2.438 60.679 58.200 0.070 0.000 0.970 11 S CB 0.288 63.520 63.200 0.054 0.000 0.830 11 S HN -0.291 7.949 8.310 0.131 0.149 0.473 12 M N 1.927 121.540 119.600 0.021 0.000 2.156 12 M HA -0.224 4.261 4.480 0.009 0.000 0.264 12 M C 2.007 178.321 176.300 0.023 0.000 1.067 12 M CA 2.512 57.805 55.300 -0.012 0.000 1.131 12 M CB 0.301 32.837 32.600 -0.106 0.000 1.368 12 M HN -0.049 8.150 8.290 0.024 0.105 0.416 13 I N -2.841 117.729 120.570 0.000 0.000 3.001 13 I HA -0.342 3.883 4.170 0.091 0.000 0.268 13 I C 0.888 177.057 176.117 0.086 0.000 1.267 13 I CA 1.190 62.523 61.300 0.055 0.000 1.472 13 I CB -0.237 37.804 38.000 0.068 0.000 1.089 13 I HN 0.184 8.273 8.210 -0.023 0.107 0.468 14 N N -0.241 118.507 118.700 0.080 0.000 2.000 14 N HA -0.291 4.488 4.740 0.065 0.000 0.198 14 N C -0.218 175.331 175.510 0.064 0.000 1.057 14 N CA 2.618 55.709 53.050 0.068 0.000 0.858 14 N CB 0.276 38.800 38.487 0.062 0.000 1.057 14 N HN -0.617 7.638 8.380 0.075 0.169 0.423 15 S N -1.748 114.001 115.700 0.081 0.000 2.440 15 S HA 0.406 4.924 4.470 0.081 0.000 0.142 15 S C -2.445 172.242 174.600 0.146 0.000 1.578 15 S CA -1.350 56.905 58.200 0.093 0.000 1.260 15 S CB 0.704 63.944 63.200 0.067 0.000 1.407 15 S HN 0.023 8.383 8.310 0.084 0.000 0.392 16 P HA 0.264 4.811 4.420 0.211 0.000 0.293 16 P C -1.102 176.455 177.300 0.428 0.000 1.300 16 P CA -0.645 62.640 63.100 0.309 0.000 0.792 16 P CB 1.022 33.000 31.700 0.464 0.000 0.925 17 S N 2.995 118.849 115.700 0.256 0.000 2.625 17 S HA -0.001 4.775 4.470 0.510 0.000 0.258 17 S C 1.138 175.551 174.600 -0.311 0.000 1.256 17 S CA -0.899 57.414 58.200 0.188 0.000 0.983 17 S CB 1.336 64.577 63.200 0.068 0.000 1.032 17 S HN 0.328 8.739 8.310 0.169 0.000 0.572 18 K N 1.025 120.970 120.400 -0.759 0.000 1.967 18 K HA -0.273 2.842 4.320 -2.009 0.000 0.212 18 K C 1.797 178.111 176.600 -0.476 0.000 1.044 18 K CA 4.116 59.728 56.287 -1.124 0.000 0.942 18 K CB -0.632 31.360 32.500 -0.847 0.000 0.726 18 K HN 0.403 8.378 8.250 -0.459 0.000 0.440 19 S N -1.010 114.526 115.700 -0.273 0.000 2.399 19 S HA -0.175 4.207 4.470 -0.147 0.000 0.231 19 S C 1.983 176.518 174.600 -0.108 0.000 1.022 19 S CA 3.139 61.248 58.200 -0.152 0.000 0.983 19 S CB -0.862 62.276 63.200 -0.105 0.000 0.803 19 S HN 0.136 8.290 8.310 -0.260 0.000 0.480 20 V N 1.719 121.581 119.914 -0.087 0.000 2.427 20 V HA -0.302 3.795 4.120 -0.038 0.000 0.248 20 V C 2.035 178.126 176.094 -0.005 0.000 1.051 20 V CA 2.837 65.119 62.300 -0.030 0.000 1.048 20 V CB -1.080 30.753 31.823 0.015 0.000 0.666 20 V HN -0.148 7.960 8.190 -0.111 0.016 0.456 21 F N 1.451 121.294 119.950 -0.179 0.000 2.102 21 F HA -0.350 4.143 4.527 -0.056 0.000 0.298 21 F C 1.333 177.061 175.800 -0.121 0.000 1.105 21 F CA 3.855 61.770 58.000 -0.141 0.000 1.239 21 F CB -0.123 38.724 39.000 -0.255 0.000 0.991 21 F HN -0.255 7.818 8.300 -0.015 0.218 0.474 22 V N -1.092 118.741 119.914 -0.136 0.000 2.255 22 V HA -0.599 3.372 4.120 -0.249 0.000 0.247 22 V C 1.556 177.535 176.094 -0.192 0.000 1.051 22 V CA 4.334 66.524 62.300 -0.183 0.000 1.018 22 V CB -0.864 30.902 31.823 -0.095 0.000 0.641 22 V HN -0.431 7.726 8.190 -0.054 0.000 0.445 23 R N -2.111 118.307 120.500 -0.137 0.000 2.152 23 R HA -0.343 3.937 4.340 -0.099 0.000 0.232 23 R C 2.157 178.377 176.300 -0.132 0.000 1.117 23 R CA 2.971 59.005 56.100 -0.111 0.000 0.981 23 R CB -0.762 29.492 30.300 -0.076 0.000 0.870 23 R HN -0.261 7.940 8.270 -0.115 0.000 0.451 24 N N -1.290 117.301 118.700 -0.182 0.000 2.409 24 N HA 0.016 4.674 4.740 -0.137 0.000 0.174 24 N C 1.302 176.636 175.510 -0.292 0.000 1.037 24 N CA 1.212 54.145 53.050 -0.196 0.000 0.898 24 N CB 0.885 39.275 38.487 -0.162 0.000 1.010 24 N HN -0.532 7.593 8.380 -0.200 0.135 0.445 25 L N 1.657 122.609 121.223 -0.452 0.000 2.013 25 L HA -0.437 3.542 4.340 -0.602 0.000 0.212 25 L C 0.714 177.431 176.870 -0.256 0.000 1.073 25 L CA 3.841 58.378 54.840 -0.504 0.000 0.753 25 L CB -0.385 41.312 42.059 -0.602 0.000 0.890 25 L HN 0.536 8.270 8.230 -0.486 0.204 0.432 26 N N -1.381 117.209 118.700 -0.183 0.000 2.036 26 N HA -0.454 4.231 4.740 -0.092 0.000 0.195 26 N C 2.076 177.535 175.510 -0.085 0.000 1.037 26 N CA 3.236 56.221 53.050 -0.108 0.000 0.855 26 N CB -1.303 37.134 38.487 -0.083 0.000 1.033 26 N HN -0.422 7.841 8.380 -0.194 0.000 0.423 27 E N 0.530 120.676 120.200 -0.091 0.000 2.107 27 E HA -0.235 4.091 4.350 -0.040 0.000 0.191 27 E C 2.087 178.651 176.600 -0.061 0.000 0.982 27 E CA 1.998 58.361 56.400 -0.062 0.000 0.809 27 E CB -0.221 29.445 29.700 -0.057 0.000 0.756 27 E HN -0.590 7.704 8.360 -0.109 0.000 0.459 28 L N 0.337 121.487 121.223 -0.123 0.000 2.012 28 L HA -0.513 3.743 4.340 -0.140 0.000 0.210 28 L C 1.942 178.787 176.870 -0.043 0.000 1.073 28 L CA 3.630 58.376 54.840 -0.157 0.000 0.748 28 L CB -0.035 41.838 42.059 -0.311 0.000 0.891 28 L HN 0.624 8.581 8.230 -0.163 0.175 0.431 29 E N -1.962 118.211 120.200 -0.045 0.000 2.106 29 E HA -0.396 3.998 4.350 0.074 0.000 0.192 29 E C 2.244 178.875 176.600 0.052 0.000 0.984 29 E CA 3.231 59.645 56.400 0.024 0.000 0.806 29 E CB -0.302 29.395 29.700 -0.005 0.000 0.750 29 E HN 0.621 8.808 8.360 -0.099 0.113 0.458 30 A N -0.024 122.810 122.820 0.024 0.000 1.898 30 A HA -0.195 4.142 4.320 0.028 0.000 0.216 30 A C 2.236 179.854 177.584 0.056 0.000 1.181 30 A CA 3.033 55.087 52.037 0.029 0.000 0.620 30 A CB -0.672 18.332 19.000 0.008 0.000 0.819 30 A HN -0.525 7.524 8.150 -0.005 0.098 0.442 31 L N -2.144 119.127 121.223 0.080 0.000 2.093 31 L HA -0.431 3.954 4.340 0.075 0.000 0.208 31 L C 2.100 179.080 176.870 0.184 0.000 1.085 31 L CA 3.058 57.973 54.840 0.125 0.000 0.755 31 L CB -0.487 41.671 42.059 0.166 0.000 0.904 31 L HN 0.296 8.453 8.230 0.058 0.108 0.435 32 A N -0.504 122.489 122.820 0.288 0.000 1.883 32 A HA -0.338 4.171 4.320 0.314 0.000 0.217 32 A C 2.030 179.693 177.584 0.131 0.000 1.186 32 A CA 3.396 55.620 52.037 0.311 0.000 0.624 32 A CB -0.952 18.296 19.000 0.414 0.000 0.822 32 A HN 0.212 8.523 8.150 0.267 0.000 0.444 33 V N -1.534 118.439 119.914 0.099 0.000 2.343 33 V HA -0.360 3.917 4.120 0.056 -0.123 0.247 33 V C 2.589 178.700 176.094 0.028 0.000 1.051 33 V CA 3.992 66.325 62.300 0.056 0.000 1.036 33 V CB -0.294 31.555 31.823 0.044 0.000 0.654 33 V HN -0.457 7.798 8.190 0.109 0.000 0.451 34 R N -1.277 119.238 120.500 0.025 0.000 2.081 34 R HA -0.296 4.043 4.340 -0.001 0.000 0.235 34 R C 2.313 178.594 176.300 -0.032 0.000 1.131 34 R CA 2.738 58.838 56.100 -0.000 0.000 0.960 34 R CB -0.163 30.139 30.300 0.003 0.000 0.856 34 R HN -0.478 7.746 8.270 0.043 0.071 0.436 35 L N -4.490 116.698 121.223 -0.058 0.000 2.056 35 L HA -0.269 3.975 4.340 -0.160 0.000 0.207 35 L C 0.809 177.621 176.870 -0.096 0.000 1.078 35 L CA 1.430 56.180 54.840 -0.151 0.000 0.749 35 L CB 0.479 42.336 42.059 -0.336 0.000 0.901 35 L HN -0.210 8.006 8.230 -0.024 0.000 0.433 36 G N -5.125 103.655 108.800 -0.032 0.000 2.534 36 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.142 36 G HA3 -0.016 3.944 3.960 0.000 0.000 0.142 36 G C -1.872 173.048 174.900 0.033 0.000 1.178 36 G CA 0.068 45.169 45.100 0.001 0.000 1.037 36 G HN -0.313 7.969 8.290 -0.013 0.000 0.474 37 K N 0.664 121.089 120.400 0.041 0.000 2.436 37 K HA 0.118 4.470 4.320 0.052 0.000 0.198 37 K C 1.492 178.122 176.600 0.050 0.000 1.174 37 K CA 1.731 58.046 56.287 0.045 0.000 0.951 37 K CB 0.929 33.448 32.500 0.032 0.000 1.040 37 K HN 0.354 8.626 8.250 0.037 0.000 0.536 38 S N 1.663 117.395 115.700 0.053 0.000 2.368 38 S HA -0.260 4.212 4.470 0.003 0.000 0.224 38 S C 1.802 176.390 174.600 -0.019 0.000 1.029 38 S CA 2.636 60.850 58.200 0.023 0.000 0.988 38 S CB -0.550 62.668 63.200 0.029 0.000 0.838 38 S HN -0.091 8.254 8.310 0.060 0.000 0.462 39 Y N 1.065 121.278 120.300 -0.145 0.000 2.439 39 Y HA -0.081 4.454 4.550 -0.297 -0.162 0.292 39 Y C 1.841 177.673 175.900 -0.113 0.000 1.130 39 Y CA 2.953 60.873 58.100 -0.300 0.000 1.254 39 Y CB -0.567 37.544 38.460 -0.582 0.000 1.000 39 Y HN 0.096 8.512 8.280 0.227 0.000 0.554 40 R N 0.008 120.583 120.500 0.125 0.000 2.120 40 R HA -0.386 4.108 4.340 0.258 0.000 0.234 40 R C 1.795 178.184 176.300 0.149 0.000 1.123 40 R CA 3.797 59.998 56.100 0.169 0.000 0.975 40 R CB -0.688 29.681 30.300 0.114 0.000 0.866 40 R HN 0.143 8.338 8.270 0.105 0.138 0.446 41 I N -0.808 119.812 120.570 0.084 0.000 2.226 41 I HA -0.537 3.675 4.170 0.070 0.000 0.245 41 I C 1.838 178.006 176.117 0.085 0.000 1.100 41 I CA 3.723 65.060 61.300 0.062 0.000 1.374 41 I CB -0.381 37.628 38.000 0.016 0.000 1.057 41 I HN -0.582 7.551 8.210 0.055 0.111 0.413 42 Q N -1.167 118.681 119.800 0.079 0.000 2.124 42 Q HA -0.360 4.206 4.340 0.075 -0.181 0.202 42 Q C 2.672 178.851 176.000 0.299 0.000 0.977 42 Q CA 2.890 58.775 55.803 0.137 0.000 0.850 42 Q CB -0.214 28.558 28.738 0.057 0.000 0.901 42 Q HN -0.672 7.523 8.270 0.016 0.085 0.429 43 L N 0.767 122.254 121.223 0.440 0.000 1.994 43 L HA -0.381 4.138 4.340 0.297 0.000 0.208 43 L C 1.264 178.281 176.870 0.244 0.000 1.071 43 L CA 3.470 58.527 54.840 0.362 0.000 0.745 43 L CB -0.262 42.020 42.059 0.371 0.000 0.892 43 L HN -0.186 8.216 8.230 0.449 0.098 0.431 44 D N -1.536 118.978 120.400 0.191 0.000 2.149 44 D HA -0.431 4.304 4.640 0.158 0.000 0.198 44 D C 2.333 178.711 176.300 0.130 0.000 0.990 44 D CA 3.979 58.067 54.000 0.147 0.000 0.839 44 D CB 0.194 41.058 40.800 0.106 0.000 0.948 44 D HN -0.172 8.311 8.370 0.190 0.000 0.460 45 Q N -1.019 118.849 119.800 0.113 0.000 2.096 45 Q HA -0.323 4.045 4.340 0.046 0.000 0.204 45 Q C 2.512 178.546 176.000 0.057 0.000 0.982 45 Q CA 2.899 58.743 55.803 0.068 0.000 0.850 45 Q CB -0.104 28.665 28.738 0.052 0.000 0.901 45 Q HN -0.083 8.169 8.270 0.125 0.094 0.422 46 A N -0.613 122.278 122.820 0.118 0.000 1.930 46 A HA -0.388 3.900 4.320 -0.053 0.000 0.217 46 A C 1.702 179.305 177.584 0.031 0.000 1.175 46 A CA 3.229 55.313 52.037 0.079 0.000 0.627 46 A CB -0.650 18.517 19.000 0.278 0.000 0.815 46 A HN -0.144 8.023 8.150 0.170 0.085 0.443 47 K N -1.549 119.023 120.400 0.287 0.000 2.026 47 K HA -0.404 4.269 4.320 0.589 0.000 0.208 47 K C 2.177 178.860 176.600 0.139 0.000 1.048 47 K CA 3.448 59.935 56.287 0.333 0.000 0.929 47 K CB -0.229 32.451 32.500 0.300 0.000 0.713 47 K HN -0.244 8.105 8.250 0.306 0.085 0.439 48 E N -1.314 118.937 120.200 0.084 0.000 2.150 48 E HA -0.244 4.305 4.350 0.059 -0.163 0.193 48 E C 2.166 178.756 176.600 -0.016 0.000 0.985 48 E CA 1.935 58.360 56.400 0.041 0.000 0.814 48 E CB -0.351 29.367 29.700 0.030 0.000 0.752 48 E HN -0.169 8.249 8.360 0.096 0.000 0.466 49 K N -0.610 119.743 120.400 -0.078 0.000 2.044 49 K HA -0.281 3.938 4.320 -0.169 0.000 0.210 49 K C 1.284 177.722 176.600 -0.269 0.000 1.049 49 K CA 2.690 58.856 56.287 -0.202 0.000 0.927 49 K CB -0.310 32.021 32.500 -0.281 0.000 0.713 49 K HN -0.400 7.617 8.250 -0.053 0.202 0.443 50 W N -3.181 117.959 121.300 -0.267 0.000 2.519 50 W HA -0.216 4.323 4.660 -0.200 0.000 0.313 50 W C 1.334 177.783 176.519 -0.117 0.000 1.156 50 W CA 1.049 58.252 57.345 -0.237 0.000 1.394 50 W CB 0.958 30.185 29.460 -0.389 0.000 1.154 50 W HN -0.607 7.507 8.180 -0.110 0.000 0.498 51 K N -5.944 114.577 120.400 0.201 0.000 2.906 51 K HA 0.002 4.375 4.320 0.089 0.000 0.253 51 K C -1.092 175.580 176.600 0.119 0.000 2.741 51 K CA 0.730 57.095 56.287 0.130 0.000 1.527 51 K CB 0.413 32.990 32.500 0.129 0.000 2.983 51 K HN 0.029 8.396 8.250 0.195 0.000 0.405 52 V N 1.130 121.130 119.914 0.144 0.000 5.720 52 V HA -0.324 3.867 4.120 0.117 0.000 0.167 52 V C -1.171 174.981 176.094 0.097 0.000 0.719 52 V CA 1.550 63.934 62.300 0.139 0.000 0.518 52 V CB -1.453 30.504 31.823 0.223 0.000 0.203 52 V HN -0.237 8.047 8.190 0.157 0.000 0.402 53 K N 0.000 120.442 120.400 0.071 0.000 0.000 53 K HA 0.000 4.353 4.320 0.055 0.000 0.000 53 K CA 0.000 56.319 56.287 0.053 0.000 0.000 53 K CB 0.000 32.527 32.500 0.045 0.000 0.000 53 K HN 0.000 8.291 8.250 0.068 0.000 0.000