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 2qp0_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 0.000 176.533 176.600 -0.112 0.000 1.382 19 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 19 E CB 0.000 29.567 29.700 -0.221 0.000 0.812 20 I N -2.345 118.192 120.570 -0.055 0.000 4.453 20 I HA 0.478 4.648 4.170 -0.000 0.000 0.342 20 I C -0.241 175.893 176.117 0.028 0.000 1.341 20 I CA -0.560 60.727 61.300 -0.021 0.000 1.217 20 I CB 0.776 38.763 38.000 -0.021 0.000 1.545 20 I HN -0.146 nan 8.210 nan 0.000 0.557 21 D N 1.052 121.468 120.400 0.027 0.000 2.433 21 D HA 0.222 4.862 4.640 -0.000 0.000 0.236 21 D C 0.026 176.370 176.300 0.073 0.000 1.026 21 D CA -0.499 53.529 54.000 0.045 0.000 0.884 21 D CB 2.210 42.987 40.800 -0.039 0.000 1.384 21 D HN 0.239 nan 8.370 nan 0.000 0.477 22 Y N 1.401 121.703 120.300 0.004 0.000 2.389 22 Y HA 0.272 4.822 4.550 -0.000 0.000 0.292 22 Y C 1.813 177.714 175.900 0.003 0.000 1.117 22 Y CA 0.290 58.394 58.100 0.006 0.000 1.195 22 Y CB -0.058 38.410 38.460 0.014 0.000 1.076 22 Y HN 0.153 nan 8.280 nan 0.000 0.548 23 K N 0.510 120.440 120.400 -0.785 0.000 2.442 23 K HA -0.143 4.177 4.320 -0.000 0.000 0.198 23 K C 0.491 176.965 176.600 -0.210 0.000 1.044 23 K CA 1.228 57.213 56.287 -0.503 0.000 0.948 23 K CB -0.166 31.997 32.500 -0.562 0.000 0.762 23 K HN 0.228 nan 8.250 nan 0.000 0.472 24 D N 1.322 121.630 120.400 -0.153 0.000 2.994 24 D HA -0.008 4.632 4.640 -0.000 0.000 0.240 24 D C 0.871 177.146 176.300 -0.042 0.000 1.195 24 D CA -0.241 53.711 54.000 -0.081 0.000 0.957 24 D CB -0.106 40.658 40.800 -0.060 0.000 1.105 24 D HN 0.158 nan 8.370 nan 0.000 0.477 25 I N -0.998 119.549 120.570 -0.039 0.000 2.502 25 I HA -0.188 3.982 4.170 -0.000 0.000 0.258 25 I C 1.960 178.059 176.117 -0.030 0.000 1.172 25 I CA 1.311 62.600 61.300 -0.019 0.000 1.430 25 I CB -0.551 37.440 38.000 -0.015 0.000 1.086 25 I HN 0.091 nan 8.210 nan 0.000 0.440 26 A N 1.151 123.946 122.820 -0.042 0.000 1.841 26 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 26 A C 2.207 179.745 177.584 -0.076 0.000 1.195 26 A CA 2.129 54.133 52.037 -0.055 0.000 0.611 26 A CB -1.455 17.514 19.000 -0.052 0.000 0.835 26 A HN 0.507 nan 8.150 nan 0.000 0.443 27 T N 0.378 114.895 114.554 -0.062 0.000 3.427 27 T HA 0.210 4.560 4.350 -0.000 0.000 0.256 27 T C 1.043 175.703 174.700 -0.067 0.000 1.172 27 T CA 0.753 62.807 62.100 -0.076 0.000 1.018 27 T CB -0.342 68.516 68.868 -0.018 0.000 0.981 27 T HN 0.353 nan 8.240 nan 0.000 0.555 28 L N -0.770 120.420 121.223 -0.055 0.000 2.730 28 L HA 0.281 4.621 4.340 -0.000 0.000 0.236 28 L C 2.054 178.891 176.870 -0.055 0.000 1.061 28 L CA 0.047 54.903 54.840 0.026 0.000 0.898 28 L CB 0.007 42.108 42.059 0.071 0.000 1.270 28 L HN 0.006 nan 8.230 nan 0.000 0.500 29 K N 1.515 121.866 120.400 -0.082 0.000 2.520 29 K HA -0.150 4.170 4.320 -0.000 0.000 0.197 29 K C 1.135 177.662 176.600 -0.122 0.000 1.043 29 K CA 1.505 57.745 56.287 -0.077 0.000 0.944 29 K CB -0.190 32.270 32.500 -0.067 0.000 0.770 29 K HN 0.489 nan 8.250 nan 0.000 0.480 30 N N -1.208 117.342 118.700 -0.249 0.000 2.356 30 N HA -0.087 4.653 4.740 -0.000 0.000 0.178 30 N C 0.565 175.885 175.510 -0.316 0.000 1.075 30 N CA 0.536 53.382 53.050 -0.340 0.000 0.889 30 N CB -0.098 38.074 38.487 -0.525 0.000 0.999 30 N HN 0.235 nan 8.380 nan 0.000 0.464 31 Y N 0.296 120.586 120.300 -0.016 0.000 2.571 31 Y HA 0.475 5.025 4.550 -0.000 0.000 0.275 31 Y C -0.072 175.819 175.900 -0.015 0.000 1.179 31 Y CA -0.713 57.379 58.100 -0.013 0.000 1.242 31 Y CB 0.434 38.885 38.460 -0.015 0.000 1.126 31 Y HN -0.066 nan 8.280 nan 0.000 0.524 32 I N 0.315 120.933 120.570 0.079 0.000 2.499 32 I HA 0.181 4.351 4.170 -0.000 0.000 0.288 32 I C 0.465 176.594 176.117 0.020 0.000 1.048 32 I CA -0.957 60.368 61.300 0.043 0.000 1.062 32 I CB 2.042 40.052 38.000 0.017 0.000 1.238 32 I HN 0.004 nan 8.210 nan 0.000 0.426 33 T N 1.501 116.068 114.554 0.022 0.000 2.652 33 T HA 0.089 4.439 4.350 -0.000 0.000 0.319 33 T C 0.661 175.365 174.700 0.007 0.000 1.029 33 T CA -0.038 62.070 62.100 0.015 0.000 0.990 33 T CB 0.533 69.412 68.868 0.018 0.000 1.098 33 T HN 0.574 nan 8.240 nan 0.000 0.520 34 E N 0.155 120.358 120.200 0.006 0.000 2.321 34 E HA 0.208 4.558 4.350 -0.000 0.000 0.189 34 E C 0.691 177.297 176.600 0.010 0.000 1.125 34 E CA -0.048 56.355 56.400 0.004 0.000 1.005 34 E CB -0.081 29.620 29.700 0.002 0.000 1.140 34 E HN 0.593 nan 8.360 nan 0.000 0.457 35 S N -1.505 114.203 115.700 0.014 0.000 2.937 35 S HA 0.423 4.893 4.470 -0.000 0.000 0.252 35 S C 1.455 176.071 174.600 0.025 0.000 1.022 35 S CA -0.274 57.939 58.200 0.021 0.000 1.079 35 S CB 0.976 64.189 63.200 0.022 0.000 1.035 35 S HN 0.379 nan 8.310 nan 0.000 0.594 36 G N 3.112 111.922 108.800 0.016 0.000 2.550 36 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.233 36 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.233 36 G C 0.229 175.127 174.900 -0.003 0.000 1.170 36 G CA 0.463 45.568 45.100 0.009 0.000 0.693 36 G HN 0.788 nan 8.290 nan 0.000 0.512 37 K N 2.770 123.177 120.400 0.012 0.000 2.414 37 K HA 0.495 4.815 4.320 -0.000 0.000 0.272 37 K C 1.411 178.017 176.600 0.011 0.000 0.993 37 K CA -0.103 56.190 56.287 0.009 0.000 0.964 37 K CB 1.018 33.530 32.500 0.019 0.000 0.925 37 K HN 0.719 nan 8.250 nan 0.000 0.487 38 I N -0.249 120.327 120.570 0.010 0.000 3.394 38 I HA 0.258 4.428 4.170 -0.000 0.000 0.264 38 I C 0.065 176.203 176.117 0.036 0.000 1.184 38 I CA -0.837 60.480 61.300 0.028 0.000 0.890 38 I CB 0.226 38.239 38.000 0.021 0.000 1.619 38 I HN 0.615 nan 8.210 nan 0.000 0.820 39 V N -1.919 118.027 119.914 0.053 0.000 2.680 39 V HA 0.618 4.738 4.120 -0.000 0.000 0.309 39 V C -2.735 173.379 176.094 0.035 0.000 1.052 39 V CA -2.048 60.282 62.300 0.050 0.000 0.908 39 V CB 0.777 32.646 31.823 0.076 0.000 1.001 39 V HN 0.687 nan 8.190 nan 0.000 0.431 40 P HA 0.111 nan 4.420 nan 0.000 0.267 40 P C 1.033 178.342 177.300 0.014 0.000 1.201 40 P CA 0.513 63.622 63.100 0.015 0.000 0.775 40 P CB 0.642 32.352 31.700 0.016 0.000 0.854 41 S N 2.263 117.964 115.700 0.001 0.000 2.515 41 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 41 S C 1.523 176.130 174.600 0.011 0.000 0.987 41 S CA 0.526 58.725 58.200 -0.003 0.000 0.936 41 S CB -0.613 62.581 63.200 -0.010 0.000 0.766 41 S HN 0.463 nan 8.310 nan 0.000 0.528 42 R N 2.588 123.096 120.500 0.013 0.000 2.057 42 R HA 0.165 4.505 4.340 -0.000 0.000 0.229 42 R C 2.153 178.467 176.300 0.024 0.000 1.136 42 R CA 1.485 57.594 56.100 0.015 0.000 0.952 42 R CB -1.228 29.080 30.300 0.012 0.000 0.848 42 R HN 0.605 nan 8.270 nan 0.000 0.430 43 I N 0.659 121.247 120.570 0.029 0.000 3.605 43 I HA 0.123 4.293 4.170 -0.000 0.000 0.301 43 I C 0.787 176.936 176.117 0.054 0.000 1.267 43 I CA 0.969 62.291 61.300 0.036 0.000 1.236 43 I CB -0.293 37.728 38.000 0.035 0.000 1.010 43 I HN 0.414 nan 8.210 nan 0.000 0.491 44 T N -4.065 110.525 114.554 0.059 0.000 3.041 44 T HA 0.398 4.748 4.350 -0.000 0.000 0.276 44 T C 1.519 176.265 174.700 0.076 0.000 0.948 44 T CA 0.488 62.642 62.100 0.090 0.000 0.885 44 T CB 0.596 69.534 68.868 0.118 0.000 1.175 44 T HN 0.474 nan 8.240 nan 0.000 0.529 45 G N 2.425 111.253 108.800 0.048 0.000 2.451 45 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.253 45 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.253 45 G C 0.638 175.560 174.900 0.037 0.000 1.033 45 G CA 1.199 46.322 45.100 0.038 0.000 0.633 45 G HN 1.690 nan 8.290 nan 0.000 0.537 46 T N 1.254 115.843 114.554 0.058 0.000 2.656 46 T HA 0.311 4.660 4.350 -0.000 0.000 0.258 46 T C 0.965 175.685 174.700 0.033 0.000 1.020 46 T CA 0.698 62.847 62.100 0.082 0.000 1.191 46 T CB 0.122 69.004 68.868 0.023 0.000 1.004 46 T HN 0.919 nan 8.240 nan 0.000 0.498 47 R N 3.123 123.611 120.500 -0.021 0.000 2.817 47 R HA 0.379 4.719 4.340 -0.000 0.000 0.264 47 R C 1.839 178.118 176.300 -0.034 0.000 1.009 47 R CA -0.247 55.802 56.100 -0.086 0.000 1.133 47 R CB -0.064 30.095 30.300 -0.234 0.000 1.013 47 R HN 0.718 nan 8.270 nan 0.000 0.453 48 A N 2.174 124.972 122.820 -0.037 0.000 1.873 48 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 48 A C 2.157 179.743 177.584 0.003 0.000 1.193 48 A CA 2.048 54.076 52.037 -0.015 0.000 0.629 48 A CB -0.611 18.377 19.000 -0.019 0.000 0.826 48 A HN 0.884 nan 8.150 nan 0.000 0.447 49 K N -1.548 118.841 120.400 -0.018 0.000 2.089 49 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 49 K C 1.881 178.559 176.600 0.130 0.000 1.048 49 K CA 2.085 58.381 56.287 0.015 0.000 0.926 49 K CB -0.364 32.110 32.500 -0.044 0.000 0.714 49 K HN 0.740 nan 8.250 nan 0.000 0.448 50 Y N -0.326 119.945 120.300 -0.049 0.000 2.153 50 Y HA -0.243 4.307 4.550 0.000 0.000 0.289 50 Y C 2.756 178.593 175.900 -0.105 0.000 1.127 50 Y CA 0.712 58.769 58.100 -0.073 0.000 1.131 50 Y CB -0.009 38.400 38.460 -0.085 0.000 0.995 50 Y HN 0.234 nan 8.280 nan 0.000 0.505 51 Q N 0.945 120.786 119.800 0.067 0.000 2.112 51 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 51 Q C 2.078 178.065 176.000 -0.022 0.000 0.987 51 Q CA 1.610 57.393 55.803 -0.034 0.000 0.858 51 Q CB -0.175 28.546 28.738 -0.028 0.000 0.905 51 Q HN 0.234 nan 8.270 nan 0.000 0.420 52 R N -0.471 120.034 120.500 0.009 0.000 2.082 52 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 52 R C 2.382 178.687 176.300 0.008 0.000 1.136 52 R CA 1.961 58.066 56.100 0.009 0.000 0.935 52 R CB -0.411 29.900 30.300 0.017 0.000 0.842 52 R HN 0.454 nan 8.270 nan 0.000 0.430 53 Q N 0.630 120.442 119.800 0.021 0.000 2.170 53 Q HA -0.158 4.182 4.340 -0.000 0.000 0.203 53 Q C 2.063 178.058 176.000 -0.008 0.000 0.976 53 Q CA 1.051 56.863 55.803 0.015 0.000 0.858 53 Q CB -0.050 28.707 28.738 0.030 0.000 0.907 53 Q HN 0.174 nan 8.270 nan 0.000 0.433 54 L N 0.460 121.657 121.223 -0.044 0.000 1.955 54 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 54 L C 2.293 179.142 176.870 -0.034 0.000 1.072 54 L CA 2.375 57.166 54.840 -0.081 0.000 0.755 54 L CB -1.111 40.828 42.059 -0.201 0.000 0.888 54 L HN 0.304 nan 8.230 nan 0.000 0.432 55 A N -0.504 122.295 122.820 -0.035 0.000 1.915 55 A HA -0.352 3.968 4.320 -0.000 0.000 0.220 55 A C 2.337 179.922 177.584 0.002 0.000 1.198 55 A CA 2.538 54.566 52.037 -0.015 0.000 0.647 55 A CB -0.801 18.192 19.000 -0.011 0.000 0.825 55 A HN 0.562 nan 8.150 nan 0.000 0.456 56 R N -0.745 119.762 120.500 0.011 0.000 2.113 56 R HA -0.209 4.131 4.340 -0.000 0.000 0.244 56 R C 2.496 178.817 176.300 0.034 0.000 1.142 56 R CA 1.591 57.706 56.100 0.025 0.000 0.953 56 R CB -0.630 29.684 30.300 0.024 0.000 0.860 56 R HN 0.572 nan 8.270 nan 0.000 0.438 57 A N 1.242 124.092 122.820 0.050 0.000 1.877 57 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 57 A C 2.217 179.845 177.584 0.074 0.000 1.186 57 A CA 1.349 53.447 52.037 0.102 0.000 0.620 57 A CB -0.543 18.528 19.000 0.119 0.000 0.822 57 A HN 0.217 nan 8.150 nan 0.000 0.443 58 I N -0.537 120.052 120.570 0.032 0.000 2.264 58 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 58 I C 2.485 178.547 176.117 -0.093 0.000 1.111 58 I CA 1.646 62.939 61.300 -0.013 0.000 1.382 58 I CB -0.360 37.633 38.000 -0.012 0.000 1.060 58 I HN 0.314 nan 8.210 nan 0.000 0.418 59 K N 1.147 121.505 120.400 -0.070 0.000 1.967 59 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 59 K C 2.229 178.756 176.600 -0.122 0.000 1.044 59 K CA 1.761 57.977 56.287 -0.119 0.000 0.942 59 K CB -0.289 32.240 32.500 0.048 0.000 0.726 59 K HN 0.336 nan 8.250 nan 0.000 0.440 60 R N 0.909 121.472 120.500 0.104 0.000 2.139 60 R HA -0.127 4.213 4.340 -0.000 0.000 0.243 60 R C 2.177 178.491 176.300 0.023 0.000 1.145 60 R CA 1.528 57.745 56.100 0.196 0.000 0.976 60 R CB -0.710 29.526 30.300 -0.108 0.000 0.866 60 R HN 0.135 nan 8.270 nan 0.000 0.449 61 A N 1.732 124.536 122.820 -0.027 0.000 1.933 61 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 61 A C 2.173 179.709 177.584 -0.080 0.000 1.175 61 A CA 1.382 53.441 52.037 0.036 0.000 0.628 61 A CB -0.419 18.627 19.000 0.078 0.000 0.814 61 A HN 0.388 nan 8.150 nan 0.000 0.444 62 R N -1.846 118.467 120.500 -0.310 0.000 2.115 62 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 62 R C 1.733 177.841 176.300 -0.320 0.000 1.111 62 R CA 1.509 57.290 56.100 -0.532 0.000 0.976 62 R CB -0.435 29.128 30.300 -1.229 0.000 0.870 62 R HN 0.671 nan 8.270 nan 0.000 0.445 63 Y N 0.079 120.360 120.300 -0.032 0.000 2.439 63 Y HA -0.066 4.484 4.550 -0.000 0.000 0.292 63 Y C 1.430 177.364 175.900 0.056 0.000 1.130 63 Y CA 0.605 58.745 58.100 0.068 0.000 1.254 63 Y CB 0.047 38.515 38.460 0.014 0.000 1.000 63 Y HN -0.058 nan 8.280 nan 0.000 0.554 64 L N -1.274 120.037 121.223 0.147 0.000 2.685 64 L HA 0.183 4.523 4.340 -0.000 0.000 0.233 64 L C 1.347 178.278 176.870 0.101 0.000 1.173 64 L CA 0.192 55.107 54.840 0.124 0.000 0.961 64 L CB -0.437 41.706 42.059 0.139 0.000 1.217 64 L HN 0.025 nan 8.230 nan 0.000 0.478 65 S N -0.680 115.076 115.700 0.093 0.000 3.319 65 S HA -0.224 4.246 4.470 -0.000 0.000 0.319 65 S C 1.336 175.965 174.600 0.049 0.000 1.236 65 S CA 0.916 59.163 58.200 0.078 0.000 0.964 65 S CB -1.059 62.190 63.200 0.082 0.000 1.040 65 S HN 0.478 nan 8.310 nan 0.000 0.620 66 L N -0.532 120.720 121.223 0.048 0.000 2.610 66 L HA 0.314 4.654 4.340 -0.000 0.000 0.232 66 L C 0.702 177.579 176.870 0.012 0.000 1.149 66 L CA 0.706 55.571 54.840 0.043 0.000 0.872 66 L CB -0.024 42.084 42.059 0.083 0.000 0.992 66 L HN 0.329 nan 8.230 nan 0.000 0.447 67 L N -0.254 120.960 121.223 -0.016 0.000 2.506 67 L HA 0.430 4.770 4.340 -0.000 0.000 0.257 67 L C -2.613 174.219 176.870 -0.063 0.000 0.964 67 L CA -1.504 53.307 54.840 -0.048 0.000 0.836 67 L CB 3.295 45.306 42.059 -0.079 0.000 1.384 67 L HN -0.261 nan 8.230 nan 0.000 0.410 68 P HA 0.178 nan 4.420 nan 0.000 0.284 68 P C -0.308 176.994 177.300 0.004 0.000 1.253 68 P CA -0.264 62.854 63.100 0.029 0.000 0.800 68 P CB 1.043 32.761 31.700 0.031 0.000 0.961 69 Y N 1.016 121.300 120.300 -0.026 0.000 2.293 69 Y HA -0.032 4.518 4.550 0.000 0.000 0.291 69 Y C 1.486 177.380 175.900 -0.009 0.000 1.137 69 Y CA 1.653 59.731 58.100 -0.036 0.000 1.202 69 Y CB -0.104 38.337 38.460 -0.032 0.000 0.990 69 Y HN 0.401 nan 8.280 nan 0.000 0.537 70 T N -4.599 110.060 114.554 0.175 0.000 2.932 70 T HA 0.252 4.602 4.350 -0.000 0.000 0.318 70 T C -0.366 174.386 174.700 0.086 0.000 1.265 70 T CA -0.844 61.321 62.100 0.108 0.000 1.036 70 T CB 1.647 70.580 68.868 0.108 0.000 1.209 70 T HN -0.124 nan 8.240 nan 0.000 0.484 71 D N -0.127 120.305 120.400 0.053 0.000 2.347 71 D HA 0.062 4.702 4.640 -0.000 0.000 0.215 71 D C 2.014 178.340 176.300 0.043 0.000 0.976 71 D CA 0.270 54.291 54.000 0.035 0.000 0.884 71 D CB 0.114 40.926 40.800 0.020 0.000 0.915 71 D HN 0.524 nan 8.370 nan 0.000 0.526 72 R N -0.265 120.274 120.500 0.065 0.000 2.152 72 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 72 R C 0.617 176.995 176.300 0.129 0.000 1.117 72 R CA 1.063 57.209 56.100 0.077 0.000 0.981 72 R CB 0.142 30.484 30.300 0.071 0.000 0.870 72 R HN 0.315 nan 8.270 nan 0.000 0.451 73 H N 0.000 119.081 119.070 0.018 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 56.057 56.048 0.015 0.000 1.023 73 H CB 0.000 29.766 29.762 0.007 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496