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 2qbh_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.486 176.600 -0.190 0.000 1.382 19 E CA 0.000 56.264 56.400 -0.227 0.000 0.976 19 E CB 0.000 29.558 29.700 -0.236 0.000 0.812 20 I N -0.746 119.742 120.570 -0.137 0.000 4.225 20 I HA 0.489 4.659 4.170 0.000 0.000 0.327 20 I C -0.197 175.879 176.117 -0.069 0.000 1.422 20 I CA -0.491 60.744 61.300 -0.110 0.000 1.150 20 I CB 0.923 38.850 38.000 -0.122 0.000 1.192 20 I HN -0.103 nan 8.210 nan 0.000 0.440 21 D N 0.724 121.084 120.400 -0.068 0.000 2.623 21 D HA 0.109 4.749 4.640 0.000 0.000 0.241 21 D C -0.388 175.883 176.300 -0.048 0.000 1.241 21 D CA -0.457 53.498 54.000 -0.075 0.000 0.788 21 D CB 1.619 42.318 40.800 -0.167 0.000 1.413 21 D HN 0.099 nan 8.370 nan 0.000 0.429 22 Y N 1.750 122.017 120.300 -0.054 0.000 2.389 22 Y HA 0.124 4.674 4.550 0.000 0.000 0.292 22 Y C 2.322 178.203 175.900 -0.032 0.000 1.117 22 Y CA 1.068 59.137 58.100 -0.053 0.000 1.195 22 Y CB -0.447 37.974 38.460 -0.065 0.000 1.076 22 Y HN 0.320 nan 8.280 nan 0.000 0.548 23 K N 0.587 120.605 120.400 -0.637 0.000 2.218 23 K HA -0.228 4.092 4.320 0.000 0.000 0.205 23 K C 0.667 177.180 176.600 -0.144 0.000 1.046 23 K CA 1.982 58.065 56.287 -0.340 0.000 0.933 23 K CB -0.626 31.610 32.500 -0.441 0.000 0.728 23 K HN 0.242 nan 8.250 nan 0.000 0.454 24 D N 1.665 121.984 120.400 -0.136 0.000 2.736 24 D HA -0.026 4.614 4.640 0.000 0.000 0.228 24 D C 1.081 177.374 176.300 -0.011 0.000 1.077 24 D CA -0.022 53.941 54.000 -0.063 0.000 1.096 24 D CB -0.351 40.416 40.800 -0.057 0.000 1.138 24 D HN 0.522 nan 8.370 nan 0.000 0.461 25 I N -1.561 119.007 120.570 -0.002 0.000 2.335 25 I HA -0.255 3.915 4.170 0.000 0.000 0.251 25 I C 1.994 178.127 176.117 0.026 0.000 1.129 25 I CA 1.021 62.335 61.300 0.024 0.000 1.402 25 I CB -0.409 37.606 38.000 0.026 0.000 1.069 25 I HN 0.089 nan 8.210 nan 0.000 0.424 26 A N 1.895 124.724 122.820 0.014 0.000 1.845 26 A HA -0.152 4.168 4.320 0.000 0.000 0.215 26 A C 2.399 179.998 177.584 0.025 0.000 1.195 26 A CA 2.686 54.730 52.037 0.012 0.000 0.616 26 A CB -1.366 17.635 19.000 0.001 0.000 0.832 26 A HN 0.509 nan 8.150 nan 0.000 0.443 27 T N 1.061 115.644 114.554 0.047 0.000 2.652 27 T HA -0.148 4.202 4.350 0.000 0.000 0.267 27 T C 1.842 176.665 174.700 0.205 0.000 1.039 27 T CA 1.645 63.812 62.100 0.110 0.000 1.153 27 T CB -0.621 68.329 68.868 0.137 0.000 0.863 27 T HN 0.375 nan 8.240 nan 0.000 0.428 28 L N 0.641 121.984 121.223 0.201 0.000 2.081 28 L HA -0.169 4.171 4.340 0.000 0.000 0.212 28 L C 2.510 179.491 176.870 0.184 0.000 1.080 28 L CA 1.478 56.473 54.840 0.257 0.000 0.754 28 L CB -0.746 41.382 42.059 0.116 0.000 0.893 28 L HN 0.256 nan 8.230 nan 0.000 0.433 29 K N 0.265 120.712 120.400 0.078 0.000 2.442 29 K HA -0.156 4.164 4.320 0.000 0.000 0.199 29 K C 1.458 178.039 176.600 -0.031 0.000 1.044 29 K CA 1.147 57.449 56.287 0.026 0.000 0.941 29 K CB -0.231 32.275 32.500 0.010 0.000 0.759 29 K HN 0.387 nan 8.250 nan 0.000 0.472 30 N N -0.649 117.988 118.700 -0.106 0.000 2.395 30 N HA -0.045 4.695 4.740 0.000 0.000 0.175 30 N C 0.142 175.389 175.510 -0.439 0.000 1.029 30 N CA 0.735 53.585 53.050 -0.333 0.000 0.897 30 N CB 0.278 38.431 38.487 -0.556 0.000 0.991 30 N HN 0.196 nan 8.380 nan 0.000 0.441 31 Y N 0.176 120.477 120.300 0.001 0.000 2.756 31 Y HA 0.476 5.027 4.550 0.000 0.000 0.300 31 Y C -0.234 175.667 175.900 0.002 0.000 1.113 31 Y CA -0.306 57.796 58.100 0.004 0.000 1.291 31 Y CB 0.066 38.529 38.460 0.004 0.000 1.175 31 Y HN -0.145 nan 8.280 nan 0.000 0.534 32 I N -0.269 120.347 120.570 0.077 0.000 2.722 32 I HA 0.248 4.418 4.170 0.000 0.000 0.295 32 I C 0.233 176.366 176.117 0.025 0.000 1.161 32 I CA -1.069 60.265 61.300 0.056 0.000 1.032 32 I CB 2.492 40.524 38.000 0.053 0.000 1.244 32 I HN 0.043 nan 8.210 nan 0.000 0.421 33 T N 0.629 115.200 114.554 0.027 0.000 2.771 33 T HA 0.229 4.579 4.350 0.000 0.000 0.290 33 T C 0.813 175.524 174.700 0.019 0.000 1.005 33 T CA -0.054 62.057 62.100 0.018 0.000 0.944 33 T CB 1.020 69.901 68.868 0.022 0.000 1.147 33 T HN 0.597 nan 8.240 nan 0.000 0.534 34 E N 0.268 120.478 120.200 0.017 0.000 2.216 34 E HA 0.051 4.401 4.350 0.000 0.000 0.192 34 E C 2.394 179.010 176.600 0.027 0.000 0.988 34 E CA 1.108 57.519 56.400 0.018 0.000 0.834 34 E CB -0.559 29.148 29.700 0.013 0.000 0.772 34 E HN 0.642 nan 8.360 nan 0.000 0.479 35 S N -0.496 115.222 115.700 0.030 0.000 2.419 35 S HA 0.016 4.486 4.470 0.000 0.000 0.233 35 S C 1.805 176.435 174.600 0.051 0.000 1.016 35 S CA 1.035 59.258 58.200 0.038 0.000 0.974 35 S CB -0.211 63.011 63.200 0.036 0.000 0.786 35 S HN 0.524 nan 8.310 nan 0.000 0.492 36 G N 1.628 110.457 108.800 0.049 0.000 2.612 36 G HA2 -0.235 3.725 3.960 0.000 0.000 0.200 36 G HA3 -0.235 3.725 3.960 0.000 0.000 0.200 36 G C 0.078 175.007 174.900 0.049 0.000 1.053 36 G CA -0.241 44.894 45.100 0.059 0.000 0.707 36 G HN 0.685 nan 8.290 nan 0.000 0.497 37 K N 3.345 123.776 120.400 0.051 0.000 2.436 37 K HA 0.464 4.784 4.320 0.000 0.000 0.275 37 K C 1.332 177.954 176.600 0.038 0.000 0.999 37 K CA -0.122 56.191 56.287 0.044 0.000 0.980 37 K CB 1.148 33.675 32.500 0.045 0.000 0.919 37 K HN 0.746 nan 8.250 nan 0.000 0.484 38 I N 0.490 121.080 120.570 0.033 0.000 3.381 38 I HA 0.024 4.194 4.170 0.000 0.000 0.275 38 I C 0.249 176.398 176.117 0.053 0.000 1.252 38 I CA -0.672 60.655 61.300 0.046 0.000 1.292 38 I CB 0.132 38.155 38.000 0.038 0.000 1.396 38 I HN 0.602 nan 8.210 nan 0.000 0.637 39 V N 0.409 120.368 119.914 0.076 0.000 2.539 39 V HA 0.545 4.665 4.120 0.000 0.000 0.292 39 V C -2.300 173.837 176.094 0.071 0.000 1.045 39 V CA -1.591 60.751 62.300 0.070 0.000 0.945 39 V CB 0.313 32.183 31.823 0.078 0.000 0.993 39 V HN 0.773 nan 8.190 nan 0.000 0.464 40 P HA 0.114 nan 4.420 nan 0.000 0.276 40 P C 0.963 178.297 177.300 0.056 0.000 1.264 40 P CA 0.558 63.685 63.100 0.045 0.000 0.815 40 P CB 0.344 32.064 31.700 0.033 0.000 1.121 41 S N -0.741 114.985 115.700 0.043 0.000 2.441 41 S HA -0.043 4.427 4.470 0.000 0.000 0.224 41 S C 1.657 176.282 174.600 0.041 0.000 1.043 41 S CA 0.133 58.360 58.200 0.045 0.000 0.948 41 S CB -0.599 62.617 63.200 0.026 0.000 0.810 41 S HN 0.386 nan 8.310 nan 0.000 0.504 42 R N 1.989 122.507 120.500 0.029 0.000 2.066 42 R HA 0.188 4.528 4.340 0.000 0.000 0.232 42 R C 1.285 177.602 176.300 0.028 0.000 1.131 42 R CA 1.332 57.446 56.100 0.023 0.000 0.955 42 R CB -1.042 29.267 30.300 0.016 0.000 0.851 42 R HN 0.406 nan 8.270 nan 0.000 0.432 43 I N 2.671 123.259 120.570 0.030 0.000 3.309 43 I HA 0.075 4.245 4.170 0.000 0.000 0.287 43 I C -0.033 176.106 176.117 0.037 0.000 1.221 43 I CA 0.254 61.571 61.300 0.028 0.000 1.575 43 I CB -0.521 37.493 38.000 0.023 0.000 1.254 43 I HN 0.471 nan 8.210 nan 0.000 0.600 44 T N -4.253 110.331 114.554 0.049 0.000 3.415 44 T HA 0.116 4.466 4.350 0.000 0.000 0.275 44 T C 1.427 176.173 174.700 0.078 0.000 0.864 44 T CA 0.138 62.281 62.100 0.071 0.000 0.796 44 T CB 0.303 69.250 68.868 0.131 0.000 1.240 44 T HN 0.353 nan 8.240 nan 0.000 0.789 45 G N 1.761 110.595 108.800 0.058 0.000 2.382 45 G HA2 -0.353 3.607 3.960 0.000 0.000 0.259 45 G HA3 -0.353 3.607 3.960 0.000 0.000 0.259 45 G C 0.506 175.440 174.900 0.056 0.000 1.009 45 G CA 1.235 46.363 45.100 0.046 0.000 0.625 45 G HN 1.414 nan 8.290 nan 0.000 0.541 46 T N 1.947 116.564 114.554 0.105 0.000 2.777 46 T HA 0.185 4.536 4.350 0.000 0.000 0.273 46 T C 1.234 175.959 174.700 0.043 0.000 1.016 46 T CA 0.814 62.995 62.100 0.136 0.000 1.156 46 T CB 0.021 68.999 68.868 0.184 0.000 1.019 46 T HN 0.607 nan 8.240 nan 0.000 0.503 47 R N 3.259 123.733 120.500 -0.042 0.000 2.873 47 R HA 0.229 4.569 4.340 0.000 0.000 0.267 47 R C 1.785 177.992 176.300 -0.155 0.000 1.009 47 R CA 0.054 56.001 56.100 -0.255 0.000 1.152 47 R CB -0.064 29.742 30.300 -0.823 0.000 1.047 47 R HN 0.861 nan 8.270 nan 0.000 0.470 48 A N 2.023 124.748 122.820 -0.159 0.000 1.824 48 A HA -0.211 4.109 4.320 0.000 0.000 0.215 48 A C 2.066 179.621 177.584 -0.049 0.000 1.209 48 A CA 1.798 53.788 52.037 -0.079 0.000 0.614 48 A CB -0.575 18.381 19.000 -0.072 0.000 0.852 48 A HN 0.808 nan 8.150 nan 0.000 0.447 49 K N -1.188 119.168 120.400 -0.073 0.000 2.144 49 K HA -0.234 4.086 4.320 0.000 0.000 0.209 49 K C 1.784 178.482 176.600 0.163 0.000 1.047 49 K CA 2.167 58.468 56.287 0.023 0.000 0.927 49 K CB -0.452 32.060 32.500 0.020 0.000 0.716 49 K HN 0.741 nan 8.250 nan 0.000 0.454 50 Y N -0.440 119.830 120.300 -0.050 0.000 2.092 50 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 50 Y C 2.750 178.584 175.900 -0.110 0.000 1.126 50 Y CA 0.697 58.748 58.100 -0.080 0.000 1.111 50 Y CB -0.342 38.072 38.460 -0.076 0.000 0.987 50 Y HN 0.218 nan 8.280 nan 0.000 0.489 51 Q N 1.073 120.926 119.800 0.089 0.000 2.096 51 Q HA -0.231 4.109 4.340 0.000 0.000 0.208 51 Q C 2.071 178.061 176.000 -0.016 0.000 0.993 51 Q CA 1.843 57.646 55.803 0.001 0.000 0.862 51 Q CB -0.218 28.529 28.738 0.015 0.000 0.915 51 Q HN 0.258 nan 8.270 nan 0.000 0.416 52 R N -0.399 120.103 120.500 0.003 0.000 2.088 52 R HA -0.207 4.133 4.340 0.000 0.000 0.232 52 R C 2.411 178.699 176.300 -0.020 0.000 1.136 52 R CA 1.883 57.978 56.100 -0.007 0.000 0.926 52 R CB -0.604 29.698 30.300 0.002 0.000 0.837 52 R HN 0.502 nan 8.270 nan 0.000 0.429 53 Q N 0.828 120.621 119.800 -0.011 0.000 2.135 53 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 53 Q C 2.282 178.241 176.000 -0.068 0.000 0.981 53 Q CA 1.239 57.024 55.803 -0.030 0.000 0.856 53 Q CB -0.077 28.649 28.738 -0.020 0.000 0.902 53 Q HN 0.315 nan 8.270 nan 0.000 0.425 54 L N 0.057 121.219 121.223 -0.102 0.000 1.989 54 L HA -0.219 4.121 4.340 0.000 0.000 0.211 54 L C 2.327 179.126 176.870 -0.119 0.000 1.071 54 L CA 1.618 56.355 54.840 -0.172 0.000 0.749 54 L CB -0.489 41.385 42.059 -0.309 0.000 0.890 54 L HN 0.266 nan 8.230 nan 0.000 0.431 55 A N -0.028 122.740 122.820 -0.086 0.000 1.869 55 A HA -0.331 3.989 4.320 0.000 0.000 0.218 55 A C 2.277 179.811 177.584 -0.082 0.000 1.203 55 A CA 2.303 54.300 52.037 -0.065 0.000 0.638 55 A CB -0.794 18.180 19.000 -0.044 0.000 0.831 55 A HN 0.491 nan 8.150 nan 0.000 0.450 56 R N -0.830 119.623 120.500 -0.079 0.000 2.133 56 R HA -0.232 4.108 4.340 0.000 0.000 0.245 56 R C 2.512 178.741 176.300 -0.118 0.000 1.137 56 R CA 1.760 57.801 56.100 -0.099 0.000 0.947 56 R CB -0.650 29.607 30.300 -0.071 0.000 0.865 56 R HN 0.566 nan 8.270 nan 0.000 0.437 57 A N 0.975 123.755 122.820 -0.068 0.000 1.903 57 A HA -0.229 4.091 4.320 0.000 0.000 0.219 57 A C 2.179 179.734 177.584 -0.048 0.000 1.191 57 A CA 1.835 53.865 52.037 -0.012 0.000 0.638 57 A CB -0.728 18.280 19.000 0.013 0.000 0.823 57 A HN 0.297 nan 8.150 nan 0.000 0.451 58 I N -0.625 119.901 120.570 -0.073 0.000 2.127 58 I HA -0.335 3.835 4.170 0.000 0.000 0.241 58 I C 2.554 178.556 176.117 -0.192 0.000 1.075 58 I CA 2.012 63.261 61.300 -0.087 0.000 1.334 58 I CB -0.401 37.561 38.000 -0.063 0.000 1.040 58 I HN 0.318 nan 8.210 nan 0.000 0.405 59 K N 0.660 120.898 120.400 -0.269 0.000 2.009 59 K HA -0.189 4.131 4.320 0.000 0.000 0.210 59 K C 2.265 178.359 176.600 -0.843 0.000 1.049 59 K CA 1.576 57.562 56.287 -0.502 0.000 0.929 59 K CB -0.240 32.002 32.500 -0.431 0.000 0.714 59 K HN 0.271 nan 8.250 nan 0.000 0.440 60 R N 0.577 120.710 120.500 -0.612 0.000 2.094 60 R HA -0.153 4.187 4.340 0.000 0.000 0.239 60 R C 2.429 178.489 176.300 -0.400 0.000 1.137 60 R CA 1.593 57.340 56.100 -0.590 0.000 0.943 60 R CB -0.602 29.408 30.300 -0.483 0.000 0.850 60 R HN 0.221 nan 8.270 nan 0.000 0.433 61 A N 1.176 123.866 122.820 -0.217 0.000 1.972 61 A HA -0.154 4.166 4.320 0.000 0.000 0.219 61 A C 2.002 179.574 177.584 -0.020 0.000 1.169 61 A CA 1.227 53.246 52.037 -0.031 0.000 0.635 61 A CB -0.394 18.648 19.000 0.070 0.000 0.810 61 A HN 0.225 nan 8.150 nan 0.000 0.446 62 R N -1.770 118.660 120.500 -0.117 0.000 2.285 62 R HA -0.052 4.288 4.340 0.000 0.000 0.213 62 R C 0.985 177.493 176.300 0.347 0.000 1.068 62 R CA 1.217 57.284 56.100 -0.054 0.000 1.004 62 R CB -0.245 29.819 30.300 -0.394 0.000 0.873 62 R HN 0.827 nan 8.270 nan 0.000 0.467 63 Y N -1.611 118.669 120.300 -0.033 0.000 2.458 63 Y HA 0.087 4.637 4.550 0.000 0.000 0.254 63 Y C 0.895 176.815 175.900 0.034 0.000 1.120 63 Y CA -0.525 57.605 58.100 0.051 0.000 1.282 63 Y CB 0.697 39.163 38.460 0.010 0.000 1.109 63 Y HN -0.044 nan 8.280 nan 0.000 0.526 64 L N -0.452 120.869 121.223 0.163 0.000 2.700 64 L HA 0.177 4.517 4.340 0.000 0.000 0.234 64 L C 1.301 178.239 176.870 0.113 0.000 1.156 64 L CA 0.199 55.103 54.840 0.106 0.000 0.946 64 L CB 0.073 42.171 42.059 0.066 0.000 1.216 64 L HN 0.095 nan 8.230 nan 0.000 0.493 65 S N -0.667 115.117 115.700 0.141 0.000 3.380 65 S HA -0.218 4.252 4.470 0.000 0.000 0.300 65 S C 1.123 175.784 174.600 0.102 0.000 1.255 65 S CA 1.058 59.334 58.200 0.128 0.000 0.963 65 S CB -1.300 61.961 63.200 0.103 0.000 1.106 65 S HN 0.460 nan 8.310 nan 0.000 0.629 66 L N -0.244 121.038 121.223 0.099 0.000 2.591 66 L HA 0.426 4.766 4.340 0.000 0.000 0.228 66 L C 0.627 177.541 176.870 0.072 0.000 1.133 66 L CA 0.499 55.391 54.840 0.087 0.000 0.880 66 L CB 0.047 42.173 42.059 0.111 0.000 1.033 66 L HN 0.372 nan 8.230 nan 0.000 0.450 67 L N -0.022 121.245 121.223 0.073 0.000 2.591 67 L HA 0.403 4.743 4.340 0.000 0.000 0.257 67 L C -2.682 174.236 176.870 0.079 0.000 0.935 67 L CA -1.426 53.447 54.840 0.055 0.000 0.873 67 L CB 3.180 45.252 42.059 0.020 0.000 1.397 67 L HN -0.255 nan 8.230 nan 0.000 0.414 68 P HA 0.210 nan 4.420 nan 0.000 0.279 68 P C -0.370 177.028 177.300 0.163 0.000 1.252 68 P CA -0.303 62.898 63.100 0.168 0.000 0.811 68 P CB 1.218 32.998 31.700 0.133 0.000 1.035 69 Y N -0.233 120.117 120.300 0.083 0.000 2.286 69 Y HA 0.080 4.630 4.550 0.000 0.000 0.293 69 Y C 1.774 177.713 175.900 0.065 0.000 1.124 69 Y CA 1.346 59.496 58.100 0.082 0.000 1.178 69 Y CB 0.068 38.573 38.460 0.074 0.000 1.010 69 Y HN 0.351 nan 8.280 nan 0.000 0.536 70 T N -1.893 112.803 114.554 0.236 0.000 2.885 70 T HA 0.126 4.476 4.350 0.000 0.000 0.322 70 T C -0.007 174.765 174.700 0.119 0.000 1.387 70 T CA -0.718 61.469 62.100 0.144 0.000 1.041 70 T CB 1.336 70.281 68.868 0.128 0.000 1.287 70 T HN -0.003 nan 8.240 nan 0.000 0.491 71 D N 1.023 121.472 120.400 0.082 0.000 2.312 71 D HA -0.016 4.624 4.640 0.000 0.000 0.211 71 D C 1.932 178.265 176.300 0.054 0.000 0.964 71 D CA 0.447 54.483 54.000 0.059 0.000 0.877 71 D CB 0.171 40.994 40.800 0.039 0.000 0.924 71 D HN 0.534 nan 8.370 nan 0.000 0.515 72 R N -0.732 119.811 120.500 0.072 0.000 2.133 72 R HA -0.159 4.181 4.340 0.000 0.000 0.247 72 R C 0.807 177.179 176.300 0.121 0.000 1.151 72 R CA 1.388 57.536 56.100 0.080 0.000 0.971 72 R CB 0.167 30.518 30.300 0.085 0.000 0.866 72 R HN 0.218 nan 8.270 nan 0.000 0.447 73 H N 0.000 119.086 119.070 0.026 0.000 2.539 73 H HA 0.000 4.556 4.556 0.000 0.000 0.296 73 H CA 0.000 56.058 56.048 0.017 0.000 1.023 73 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496