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 2wyg_1_B DATA FIRST_RESID -2 DATA SEQUENCE RKLcSLDNGD cDQFcHEEQN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TL 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 -2 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.299 176.300 -0.002 0.000 0.893 -2 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 -2 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 -1 K N 1.650 122.049 120.400 -0.002 0.000 2.480 -1 K HA 0.980 5.300 4.320 0.000 0.000 0.258 -1 K C 0.878 177.477 176.600 -0.001 0.000 0.990 -1 K CA 0.055 56.342 56.287 -0.001 0.000 0.857 -1 K CB 0.878 33.378 32.500 0.001 0.000 1.384 -1 K HN 1.768 nan 8.250 nan 0.000 0.446 0 L N -1.187 120.036 121.223 0.001 0.000 6.223 0 L HA -0.412 3.928 4.340 0.000 0.000 0.053 0 L C 1.991 178.860 176.870 -0.003 0.000 2.244 0 L CA 1.285 56.126 54.840 0.002 0.000 1.647 0 L CB -1.849 40.214 42.059 0.006 0.000 2.769 0 L HN 0.905 nan 8.230 nan 0.000 1.016 1 c N -0.113 118.484 118.600 -0.006 0.000 2.422 1 c HA -0.080 4.490 4.570 0.000 0.000 0.286 1 c C 2.643 176.723 174.090 -0.018 0.000 1.412 1 c CA 1.191 57.510 56.329 -0.017 0.000 1.786 1 c CB -1.010 41.480 42.510 -0.033 0.000 1.835 1 c HN 0.605 nan 8.230 nan 0.000 0.533 2 S N -0.074 115.618 115.700 -0.012 0.000 2.522 2 S HA 0.063 4.533 4.470 0.000 0.000 0.227 2 S C 0.410 175.005 174.600 -0.009 0.000 0.986 2 S CA 0.272 58.466 58.200 -0.011 0.000 0.929 2 S CB -0.136 63.059 63.200 -0.008 0.000 0.769 2 S HN 0.517 nan 8.310 nan 0.000 0.529 3 L N 2.741 123.959 121.223 -0.008 0.000 2.272 3 L HA 0.394 4.734 4.340 0.000 0.000 0.284 3 L C -0.327 176.538 176.870 -0.009 0.000 1.045 3 L CA -0.003 54.833 54.840 -0.007 0.000 0.842 3 L CB 0.128 42.184 42.059 -0.005 0.000 1.224 3 L HN -0.051 nan 8.230 nan 0.000 0.430 4 D N 3.631 124.025 120.400 -0.010 0.000 2.686 4 D HA -0.303 4.337 4.640 0.000 0.000 0.235 4 D C 0.694 176.985 176.300 -0.015 0.000 1.160 4 D CA 1.410 55.403 54.000 -0.012 0.000 0.645 4 D CB -0.962 39.831 40.800 -0.011 0.000 1.039 4 D HN 0.939 nan 8.370 nan 0.000 0.423 5 N N -0.937 117.753 118.700 -0.016 0.000 2.714 5 N HA -0.219 4.521 4.740 0.000 0.000 0.250 5 N C 0.954 176.453 175.510 -0.018 0.000 1.117 5 N CA 2.348 55.386 53.050 -0.020 0.000 0.719 5 N CB -1.273 37.200 38.487 -0.023 0.000 1.081 5 N HN 1.150 nan 8.380 nan 0.000 0.557 6 G N -0.282 108.510 108.800 -0.013 0.000 2.187 6 G HA2 -0.338 3.622 3.960 0.000 0.000 0.261 6 G HA3 -0.338 3.622 3.960 0.000 0.000 0.261 6 G C 0.466 175.361 174.900 -0.008 0.000 1.000 6 G CA 1.037 46.133 45.100 -0.007 0.000 0.718 6 G HN 0.986 nan 8.290 nan 0.000 0.519 7 D N -2.878 117.514 120.400 -0.013 0.000 3.028 7 D HA -0.200 4.440 4.640 0.000 0.000 0.207 7 D C 0.833 177.120 176.300 -0.022 0.000 1.100 7 D CA 1.298 55.289 54.000 -0.015 0.000 0.995 7 D CB -1.719 39.075 40.800 -0.010 0.000 1.108 7 D HN 0.868 nan 8.370 nan 0.000 0.421 8 c N 0.376 118.961 118.600 -0.025 0.000 2.601 8 c HA 0.240 4.810 4.570 0.000 0.000 0.409 8 c C 1.906 175.957 174.090 -0.064 0.000 1.293 8 c CA -0.762 55.544 56.329 -0.038 0.000 2.101 8 c CB 0.959 43.452 42.510 -0.028 0.000 2.639 8 c HN 0.223 nan 8.230 nan 0.000 0.592 9 D N -0.025 120.320 120.400 -0.092 0.000 2.117 9 D HA -0.053 4.587 4.640 0.000 0.000 0.198 9 D C 1.605 177.793 176.300 -0.186 0.000 0.982 9 D CA 1.581 55.504 54.000 -0.129 0.000 0.828 9 D CB 0.299 41.005 40.800 -0.156 0.000 0.967 9 D HN 0.725 nan 8.370 nan 0.000 0.464 10 Q N -1.451 118.203 119.800 -0.244 0.000 2.784 10 Q HA 0.233 4.573 4.340 0.000 0.000 0.207 10 Q C -0.414 175.485 176.000 -0.168 0.000 1.021 10 Q CA -0.686 54.901 55.803 -0.360 0.000 0.417 10 Q CB 0.230 28.498 28.738 -0.783 0.000 4.567 10 Q HN -0.028 nan 8.270 nan 0.000 0.306 11 F N 1.221 121.129 119.950 -0.069 0.000 2.495 11 F HA 0.235 4.762 4.527 0.000 0.000 0.365 11 F C 0.181 175.934 175.800 -0.079 0.000 1.090 11 F CA -1.253 56.706 58.000 -0.067 0.000 1.235 11 F CB 0.391 39.405 39.000 0.022 0.000 1.119 11 F HN 0.226 nan 8.300 nan 0.000 0.562 12 c N 4.469 123.075 118.600 0.010 0.000 2.408 12 c HA 0.722 5.292 4.570 0.000 0.000 0.321 12 c C -0.570 173.355 174.090 -0.275 0.000 1.245 12 c CA -0.399 55.898 56.329 -0.055 0.000 1.523 12 c CB -0.306 42.174 42.510 -0.051 0.000 2.178 12 c HN 0.888 nan 8.230 nan 0.000 0.488 13 H N 1.666 120.764 119.070 0.048 0.000 2.821 13 H HA 0.475 5.031 4.556 -0.000 0.000 0.373 13 H C -0.891 174.448 175.328 0.019 0.000 1.165 13 H CA -0.451 55.612 56.048 0.026 0.000 1.154 13 H CB 1.470 31.245 29.762 0.021 0.000 1.765 13 H HN 0.616 nan 8.280 nan 0.000 0.549 14 E N 1.788 122.070 120.200 0.136 0.000 2.113 14 E HA 0.254 4.604 4.350 0.000 0.000 0.273 14 E C -0.842 175.800 176.600 0.071 0.000 0.924 14 E CA -0.509 55.937 56.400 0.077 0.000 0.764 14 E CB 1.651 31.377 29.700 0.044 0.000 1.104 14 E HN 0.463 nan 8.360 nan 0.000 0.406 15 E N 2.695 122.927 120.200 0.054 0.000 2.191 15 E HA 0.138 4.488 4.350 0.000 0.000 0.263 15 E C -0.824 175.790 176.600 0.024 0.000 0.881 15 E CA -0.583 55.838 56.400 0.034 0.000 0.757 15 E CB 1.500 31.217 29.700 0.028 0.000 1.147 15 E HN 0.387 nan 8.360 nan 0.000 0.414 16 Q N 2.673 122.484 119.800 0.018 0.000 2.451 16 Q HA -0.293 4.047 4.340 0.000 0.000 0.305 16 Q C -0.386 175.622 176.000 0.014 0.000 1.345 16 Q CA 0.218 56.029 55.803 0.013 0.000 0.854 16 Q CB -1.242 27.502 28.738 0.011 0.000 1.162 16 Q HN 0.693 nan 8.270 nan 0.000 0.440 17 N N -1.933 116.776 118.700 0.016 0.000 2.800 17 N HA -0.170 4.570 4.740 0.000 0.000 0.250 17 N C -0.649 174.870 175.510 0.015 0.000 1.078 17 N CA 1.700 54.758 53.050 0.014 0.000 0.804 17 N CB -1.087 37.406 38.487 0.010 0.000 1.135 17 N HN 0.745 nan 8.380 nan 0.000 0.565 18 S N -2.270 113.442 115.700 0.019 0.000 2.595 18 S HA 0.677 5.147 4.470 0.000 0.000 0.281 18 S C -0.093 174.524 174.600 0.028 0.000 1.117 18 S CA -0.797 57.415 58.200 0.020 0.000 0.873 18 S CB 2.931 66.142 63.200 0.017 0.000 1.108 18 S HN -0.046 nan 8.310 nan 0.000 0.477 19 V N 1.903 121.832 119.914 0.026 0.000 2.572 19 V HA 0.372 4.492 4.120 0.000 0.000 0.291 19 V C -0.373 175.747 176.094 0.043 0.000 1.039 19 V CA -0.200 62.119 62.300 0.033 0.000 1.055 19 V CB 0.997 32.832 31.823 0.021 0.000 0.969 19 V HN 0.746 nan 8.190 nan 0.000 0.482 20 V N 4.718 124.673 119.914 0.068 0.000 2.443 20 V HA 0.340 4.460 4.120 0.000 0.000 0.293 20 V C -0.068 176.089 176.094 0.105 0.000 1.021 20 V CA -0.563 61.784 62.300 0.078 0.000 0.848 20 V CB 1.573 33.448 31.823 0.087 0.000 0.998 20 V HN 1.000 nan 8.190 nan 0.000 0.424 21 c N 3.839 122.485 118.600 0.076 0.000 2.398 21 c HA 0.898 5.468 4.570 0.000 0.000 0.364 21 c C 0.768 174.920 174.090 0.103 0.000 1.219 21 c CA -0.314 56.062 56.329 0.077 0.000 2.312 21 c CB 0.955 43.478 42.510 0.022 0.000 2.428 21 c HN 1.036 nan 8.230 nan 0.000 0.564 22 S N 0.137 115.915 115.700 0.130 0.000 2.656 22 S HA 0.808 5.278 4.470 0.000 0.000 0.273 22 S C -1.187 173.400 174.600 -0.022 0.000 1.168 22 S CA -0.663 57.622 58.200 0.142 0.000 0.817 22 S CB 0.745 64.112 63.200 0.279 0.000 1.146 22 S HN 0.821 nan 8.310 nan 0.000 0.475 23 c N 0.893 119.464 118.600 -0.049 0.000 2.971 23 c HA 0.965 5.535 4.570 0.000 0.000 0.310 23 c C 1.020 175.008 174.090 -0.171 0.000 1.285 23 c CA -0.475 55.644 56.329 -0.349 0.000 1.593 23 c CB 1.074 43.483 42.510 -0.169 0.000 2.076 23 c HN 1.236 nan 8.230 nan 0.000 0.472 24 A N 1.167 123.779 122.820 -0.347 0.000 2.386 24 A HA 0.470 4.790 4.320 0.000 0.000 0.246 24 A C 0.437 178.172 177.584 0.252 0.000 1.089 24 A CA -0.023 52.086 52.037 0.119 0.000 0.790 24 A CB 0.137 19.184 19.000 0.078 0.000 1.042 24 A HN 0.925 nan 8.150 nan 0.000 0.497 25 R N -0.192 120.451 120.500 0.239 0.000 2.640 25 R HA 0.329 4.669 4.340 0.000 0.000 0.270 25 R C 1.186 177.588 176.300 0.170 0.000 1.024 25 R CA 1.427 57.633 56.100 0.176 0.000 1.085 25 R CB -0.112 30.265 30.300 0.128 0.000 0.963 25 R HN 1.764 nan 8.270 nan 0.000 0.426 26 G N 1.975 110.825 108.800 0.083 0.000 2.175 26 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 26 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 26 G C -0.812 173.962 174.900 -0.210 0.000 0.982 26 G CA 0.190 45.257 45.100 -0.055 0.000 0.641 26 G HN 0.572 nan 8.290 nan 0.000 0.527 27 Y N 0.494 120.789 120.300 -0.008 0.000 2.536 27 Y HA 0.663 5.213 4.550 -0.000 0.000 0.347 27 Y C 0.660 176.549 175.900 -0.018 0.000 1.000 27 Y CA -0.158 57.926 58.100 -0.026 0.000 1.051 27 Y CB 2.213 40.638 38.460 -0.058 0.000 1.259 27 Y HN 0.315 nan 8.280 nan 0.000 0.468 28 T N 0.035 114.675 114.554 0.143 0.000 2.856 28 T HA 0.535 4.885 4.350 0.000 0.000 0.283 28 T C -0.992 173.750 174.700 0.071 0.000 1.008 28 T CA -0.869 61.280 62.100 0.082 0.000 0.997 28 T CB 1.463 70.357 68.868 0.044 0.000 0.992 28 T HN 0.476 nan 8.240 nan 0.000 0.454 29 L N 3.198 124.448 121.223 0.046 0.000 2.410 29 L HA 0.587 4.927 4.340 0.000 0.000 0.273 29 L C 0.711 177.594 176.870 0.022 0.000 1.144 29 L CA 0.141 54.996 54.840 0.025 0.000 0.863 29 L CB -0.395 41.678 42.059 0.024 0.000 1.140 29 L HN 1.036 nan 8.230 nan 0.000 0.463 30 A N 3.769 126.598 122.820 0.015 0.000 2.366 30 A HA 0.156 4.476 4.320 0.000 0.000 0.250 30 A C 1.008 178.598 177.584 0.009 0.000 1.099 30 A CA 0.058 52.102 52.037 0.012 0.000 0.794 30 A CB 0.010 19.015 19.000 0.008 0.000 1.056 30 A HN 0.860 nan 8.150 nan 0.000 0.499 31 D N 0.409 120.814 120.400 0.008 0.000 2.182 31 D HA -0.170 4.470 4.640 0.000 0.000 0.201 31 D C 1.381 177.684 176.300 0.006 0.000 0.986 31 D CA 1.848 55.852 54.000 0.007 0.000 0.847 31 D CB -0.301 40.502 40.800 0.005 0.000 0.942 31 D HN 0.737 nan 8.370 nan 0.000 0.467 32 N N 0.292 118.994 118.700 0.004 0.000 2.609 32 N HA -0.041 4.699 4.740 0.000 0.000 0.190 32 N C 1.400 176.912 175.510 0.003 0.000 1.157 32 N CA 1.128 54.180 53.050 0.002 0.000 0.918 32 N CB -0.533 37.954 38.487 -0.000 0.000 0.978 32 N HN 0.169 nan 8.380 nan 0.000 0.448 33 G N -0.346 108.457 108.800 0.006 0.000 2.166 33 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 33 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 33 G C 0.756 175.659 174.900 0.004 0.000 0.986 33 G CA 1.016 46.121 45.100 0.008 0.000 0.683 33 G HN 0.569 nan 8.290 nan 0.000 0.527 34 K N -0.803 119.594 120.400 -0.005 0.000 2.485 34 K HA 0.552 4.872 4.320 0.000 0.000 0.200 34 K C 1.349 177.929 176.600 -0.033 0.000 1.352 34 K CA 0.402 56.680 56.287 -0.015 0.000 0.953 34 K CB 0.585 33.077 32.500 -0.013 0.000 1.387 34 K HN 0.527 nan 8.250 nan 0.000 0.512 35 A N 1.182 123.987 122.820 -0.026 0.000 2.322 35 A HA 0.393 4.713 4.320 0.000 0.000 0.269 35 A C -0.322 177.242 177.584 -0.033 0.000 1.094 35 A CA -0.293 51.724 52.037 -0.033 0.000 0.807 35 A CB 0.329 19.321 19.000 -0.014 0.000 1.047 35 A HN 0.374 nan 8.150 nan 0.000 0.487 36 c N 2.752 121.323 118.600 -0.049 0.000 2.298 36 c HA 0.544 5.114 4.570 0.000 0.000 0.323 36 c C -0.285 173.889 174.090 0.141 0.000 1.284 36 c CA -0.626 55.693 56.329 -0.017 0.000 1.577 36 c CB -0.288 42.074 42.510 -0.247 0.000 2.249 36 c HN 0.579 nan 8.230 nan 0.000 0.497 37 I N 4.969 125.644 120.570 0.175 0.000 2.339 37 I HA 0.351 4.521 4.170 0.000 0.000 0.290 37 I C -2.245 173.935 176.117 0.105 0.000 0.994 37 I CA -3.114 58.268 61.300 0.137 0.000 1.191 37 I CB 0.983 39.014 38.000 0.051 0.000 1.343 37 I HN 0.247 nan 8.210 nan 0.000 0.458 38 P HA 0.072 nan 4.420 nan 0.000 0.265 38 P C 1.022 178.206 177.300 -0.194 0.000 1.193 38 P CA 0.166 63.070 63.100 -0.327 0.000 0.765 38 P CB 0.510 32.042 31.700 -0.280 0.000 0.823 39 T N -0.220 114.204 114.554 -0.217 0.000 3.081 39 T HA 0.321 4.671 4.350 0.000 0.000 0.255 39 T C 0.815 175.451 174.700 -0.108 0.000 1.113 39 T CA 0.479 62.509 62.100 -0.117 0.000 1.082 39 T CB -0.242 68.576 68.868 -0.082 0.000 0.939 39 T HN 0.486 nan 8.240 nan 0.000 0.506 40 G N 1.156 109.869 108.800 -0.145 0.000 2.749 40 G HA2 0.548 4.508 3.960 0.000 0.000 0.300 40 G HA3 0.548 4.508 3.960 0.000 0.000 0.300 40 G C -2.254 172.551 174.900 -0.158 0.000 1.352 40 G CA -0.825 44.207 45.100 -0.114 0.000 0.789 40 G HN -0.103 nan 8.290 nan 0.000 0.509 41 P HA 0.051 nan 4.420 nan 0.000 0.225 41 P C -0.481 176.396 177.300 -0.705 0.000 1.156 41 P CA 0.982 63.843 63.100 -0.397 0.000 0.787 41 P CB 0.170 31.614 31.700 -0.427 0.000 0.802 42 Y N 0.915 121.178 120.300 -0.060 0.000 2.480 42 Y HA 0.347 4.897 4.550 0.000 0.000 0.356 42 Y C -2.080 173.775 175.900 -0.074 0.000 0.922 42 Y CA -3.073 54.997 58.100 -0.050 0.000 1.146 42 Y CB -0.015 38.427 38.460 -0.030 0.000 1.185 42 Y HN 0.023 nan 8.280 nan 0.000 0.624 43 P HA 0.063 nan 4.420 nan 0.000 0.272 43 P C 0.308 177.610 177.300 0.003 0.000 1.223 43 P CA -0.215 62.774 63.100 -0.184 0.000 0.784 43 P CB 1.019 32.418 31.700 -0.502 0.000 0.923 44 C N -0.110 119.231 119.300 0.068 0.000 2.679 44 C HA 0.537 4.997 4.460 0.000 0.000 0.417 44 C C 1.660 176.774 174.990 0.208 0.000 1.302 44 C CA 0.588 59.698 59.018 0.153 0.000 1.973 44 C CB -1.080 26.762 27.740 0.170 0.000 2.715 44 C HN 1.008 nan 8.230 nan 0.000 0.628 45 G N 2.009 110.893 108.800 0.139 0.000 2.184 45 G HA2 -0.184 3.776 3.960 0.000 0.000 0.264 45 G HA3 -0.184 3.776 3.960 0.000 0.000 0.264 45 G C -0.122 174.841 174.900 0.105 0.000 0.975 45 G CA 0.471 45.639 45.100 0.114 0.000 0.642 45 G HN 0.865 nan 8.290 nan 0.000 0.536 46 K N 1.005 121.475 120.400 0.117 0.000 2.213 46 K HA 0.406 4.726 4.320 0.000 0.000 0.270 46 K C 0.759 177.407 176.600 0.081 0.000 1.002 46 K CA -0.505 55.837 56.287 0.093 0.000 0.868 46 K CB 1.281 33.835 32.500 0.090 0.000 1.093 46 K HN 0.530 nan 8.250 nan 0.000 0.454 47 Q N 0.634 120.471 119.800 0.062 0.000 2.386 47 Q HA 0.003 4.343 4.340 0.000 0.000 0.282 47 Q C 0.198 176.240 176.000 0.071 0.000 1.050 47 Q CA 0.568 56.406 55.803 0.059 0.000 0.918 47 Q CB 0.249 29.012 28.738 0.041 0.000 1.266 47 Q HN 0.545 nan 8.270 nan 0.000 0.423 48 T N 0.571 115.178 114.554 0.087 0.000 3.477 48 T HA 0.483 4.833 4.350 0.000 0.000 0.347 48 T C -0.001 174.743 174.700 0.075 0.000 1.567 48 T CA -0.466 61.705 62.100 0.118 0.000 1.169 48 T CB -0.407 68.576 68.868 0.193 0.000 1.196 48 T HN 0.291 nan 8.240 nan 0.000 0.768 49 L N 0.000 121.251 121.223 0.047 0.000 2.949 49 L HA 0.000 4.340 4.340 0.000 0.000 0.249 49 L CA 0.000 54.859 54.840 0.032 0.000 0.813 49 L CB 0.000 42.073 42.059 0.023 0.000 0.961 49 L HN 0.000 nan 8.230 nan 0.000 0.502