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 3myw_1_I DATA FIRST_RESID 12 DATA SEQUENCE ccDScDcTKS KPPQcHcANI RLNScHSAcK ScIcTRSMPG KcRcLDTDDF DATA SEQUENCE cYKPc 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 12 c HA 0.000 nan 4.570 nan 0.000 0.325 12 c C 0.000 174.083 174.090 -0.012 0.000 1.270 12 c CA 0.000 56.291 56.329 -0.063 0.000 1.963 12 c CB 0.000 42.356 42.510 -0.257 0.000 2.134 13 c N 3.271 121.854 118.600 -0.028 0.000 2.538 13 c HA 0.216 4.786 4.570 0.000 0.000 0.408 13 c C 1.119 175.227 174.090 0.030 0.000 1.421 13 c CA 1.146 57.487 56.329 0.020 0.000 1.642 13 c CB -0.801 41.715 42.510 0.010 0.000 2.553 13 c HN 0.704 nan 8.230 nan 0.000 0.604 14 D N 1.566 121.988 120.400 0.038 0.000 2.431 14 D HA 0.095 4.735 4.640 0.000 0.000 0.235 14 D C 0.464 176.777 176.300 0.022 0.000 0.980 14 D CA 0.887 54.906 54.000 0.030 0.000 0.912 14 D CB 0.026 40.846 40.800 0.033 0.000 1.056 14 D HN 0.529 nan 8.370 nan 0.000 0.494 15 S N 0.044 115.760 115.700 0.027 0.000 2.437 15 S HA 0.483 4.953 4.470 0.000 0.000 0.305 15 S C -0.565 174.049 174.600 0.024 0.000 1.109 15 S CA -0.624 57.589 58.200 0.021 0.000 1.099 15 S CB 1.832 65.046 63.200 0.024 0.000 1.004 15 S HN 0.214 nan 8.310 nan 0.000 0.475 16 c N 3.394 122.000 118.600 0.010 0.000 2.609 16 c HA 0.616 5.186 4.570 0.000 0.000 0.313 16 c C -1.574 172.521 174.090 0.008 0.000 1.175 16 c CA -0.754 55.583 56.329 0.013 0.000 1.434 16 c CB 1.253 43.750 42.510 -0.021 0.000 2.005 16 c HN 0.917 nan 8.230 nan 0.000 0.471 17 D N 4.095 124.512 120.400 0.029 0.000 2.453 17 D HA 0.486 5.126 4.640 0.000 0.000 0.238 17 D C -0.626 175.690 176.300 0.026 0.000 1.088 17 D CA -0.022 53.987 54.000 0.016 0.000 0.854 17 D CB 0.622 41.422 40.800 0.001 0.000 1.076 17 D HN 0.630 nan 8.370 nan 0.000 0.533 18 c N 2.757 121.364 118.600 0.012 0.000 2.435 18 c HA 0.717 5.287 4.570 0.000 0.000 0.333 18 c C 0.864 174.963 174.090 0.015 0.000 1.202 18 c CA -0.685 55.655 56.329 0.019 0.000 1.830 18 c CB 1.040 43.559 42.510 0.015 0.000 2.326 18 c HN 0.736 nan 8.230 nan 0.000 0.507 19 T N -0.048 114.517 114.554 0.018 0.000 2.766 19 T HA 0.247 4.597 4.350 0.000 0.000 0.295 19 T C -0.268 174.442 174.700 0.016 0.000 1.024 19 T CA -0.357 61.750 62.100 0.013 0.000 1.018 19 T CB 0.345 69.219 68.868 0.011 0.000 1.002 19 T HN 0.664 nan 8.240 nan 0.000 0.532 20 K N 1.704 122.112 120.400 0.013 0.000 2.598 20 K HA 0.400 4.720 4.320 0.000 0.000 0.226 20 K C -0.610 176.000 176.600 0.017 0.000 1.156 20 K CA -0.400 55.897 56.287 0.017 0.000 1.122 20 K CB 0.504 33.011 32.500 0.011 0.000 1.739 20 K HN 0.588 nan 8.250 nan 0.000 0.472 21 S N 0.836 116.549 115.700 0.022 0.000 2.599 21 S HA 0.441 4.911 4.470 0.000 0.000 0.294 21 S C -0.714 173.904 174.600 0.031 0.000 1.094 21 S CA -1.180 57.030 58.200 0.018 0.000 0.931 21 S CB 1.865 65.068 63.200 0.005 0.000 1.093 21 S HN 0.235 nan 8.310 nan 0.000 0.488 22 K N 2.351 122.768 120.400 0.028 0.000 2.293 22 K HA 0.449 4.769 4.320 0.000 0.000 0.267 22 K C -2.321 174.284 176.600 0.007 0.000 1.010 22 K CA -1.531 54.783 56.287 0.044 0.000 0.875 22 K CB 0.498 33.028 32.500 0.050 0.000 1.106 22 K HN 0.445 nan 8.250 nan 0.000 0.450 23 P HA 0.245 nan 4.420 nan 0.000 0.274 23 P C -2.793 174.484 177.300 -0.037 0.000 1.246 23 P CA -1.487 61.575 63.100 -0.064 0.000 0.795 23 P CB 0.050 31.552 31.700 -0.331 0.000 1.006 24 P HA 0.257 nan 4.420 nan 0.000 0.277 24 P C -0.869 176.421 177.300 -0.017 0.000 1.240 24 P CA -0.189 62.930 63.100 0.031 0.000 0.798 24 P CB 0.481 32.235 31.700 0.090 0.000 0.979 25 Q N 0.778 120.575 119.800 -0.005 0.000 2.340 25 Q HA 0.430 4.770 4.340 0.000 0.000 0.259 25 Q C -0.925 175.089 176.000 0.023 0.000 0.964 25 Q CA -0.212 55.587 55.803 -0.007 0.000 0.900 25 Q CB 0.646 29.385 28.738 0.002 0.000 1.228 25 Q HN 0.435 nan 8.270 nan 0.000 0.449 26 c N 1.834 120.447 118.600 0.021 0.000 2.493 26 c HA 0.565 5.135 4.570 0.000 0.000 0.326 26 c C -0.343 173.787 174.090 0.066 0.000 1.200 26 c CA -0.682 55.672 56.329 0.042 0.000 1.739 26 c CB 0.708 43.228 42.510 0.016 0.000 2.300 26 c HN 0.859 nan 8.230 nan 0.000 0.500 27 H N -0.654 118.410 119.070 -0.010 0.000 2.747 27 H HA 0.585 5.141 4.556 0.000 0.000 0.371 27 H C -0.904 174.422 175.328 -0.002 0.000 1.161 27 H CA -0.274 55.772 56.048 -0.003 0.000 1.167 27 H CB 1.492 31.253 29.762 -0.002 0.000 1.732 27 H HN 0.848 nan 8.280 nan 0.000 0.544 28 c N 3.278 121.967 118.600 0.149 0.000 2.322 28 c HA 0.704 5.274 4.570 0.000 0.000 0.324 28 c C 1.162 175.357 174.090 0.175 0.000 1.284 28 c CA 0.099 56.499 56.329 0.119 0.000 1.606 28 c CB -0.677 41.872 42.510 0.064 0.000 2.251 28 c HN 0.908 nan 8.230 nan 0.000 0.502 29 A N 4.636 127.524 122.820 0.112 0.000 2.308 29 A HA 0.245 4.565 4.320 0.000 0.000 0.217 29 A C 0.587 178.209 177.584 0.064 0.000 1.216 29 A CA 0.084 52.171 52.037 0.083 0.000 0.864 29 A CB -0.411 18.612 19.000 0.038 0.000 0.902 29 A HN 0.880 nan 8.150 nan 0.000 0.499 30 N N 1.498 120.240 118.700 0.070 0.000 2.434 30 N HA 0.108 4.848 4.740 0.000 0.000 0.268 30 N C -0.466 175.076 175.510 0.053 0.000 1.256 30 N CA 0.386 53.472 53.050 0.061 0.000 0.914 30 N CB 0.385 38.920 38.487 0.079 0.000 1.088 30 N HN 0.203 nan 8.380 nan 0.000 0.478 31 I N 3.398 123.989 120.570 0.035 0.000 2.322 31 I HA 0.167 4.337 4.170 0.000 0.000 0.292 31 I C 0.953 177.080 176.117 0.015 0.000 1.060 31 I CA -0.021 61.294 61.300 0.024 0.000 1.309 31 I CB 0.001 38.011 38.000 0.017 0.000 1.415 31 I HN 0.272 nan 8.210 nan 0.000 0.492 32 R N 4.214 124.716 120.500 0.003 0.000 2.828 32 R HA 0.505 4.845 4.340 0.000 0.000 0.264 32 R C -0.703 175.580 176.300 -0.028 0.000 1.022 32 R CA -1.212 54.878 56.100 -0.016 0.000 1.021 32 R CB 1.905 32.178 30.300 -0.046 0.000 1.163 32 R HN 0.284 nan 8.270 nan 0.000 0.494 33 L N 2.661 123.865 121.223 -0.032 0.000 2.385 33 L HA 0.074 4.414 4.340 0.000 0.000 0.281 33 L C 0.574 177.421 176.870 -0.037 0.000 1.106 33 L CA 0.765 55.590 54.840 -0.026 0.000 0.856 33 L CB -0.360 41.687 42.059 -0.020 0.000 1.186 33 L HN 0.852 nan 8.230 nan 0.000 0.453 34 N N 1.436 120.118 118.700 -0.030 0.000 2.922 34 N HA -0.249 4.492 4.740 0.000 0.000 0.224 34 N C -0.454 175.029 175.510 -0.044 0.000 0.833 34 N CA 1.901 54.933 53.050 -0.031 0.000 1.103 34 N CB -0.726 37.745 38.487 -0.027 0.000 1.000 34 N HN 0.878 nan 8.380 nan 0.000 0.621 35 S N -2.123 113.535 115.700 -0.070 0.000 2.599 35 S HA 0.766 5.236 4.470 0.000 0.000 0.287 35 S C 0.932 175.447 174.600 -0.141 0.000 1.105 35 S CA -0.434 57.703 58.200 -0.105 0.000 0.899 35 S CB 2.095 65.210 63.200 -0.143 0.000 1.100 35 S HN 0.438 nan 8.310 nan 0.000 0.482 36 c N 0.134 118.648 118.600 -0.145 0.000 2.792 36 c HA 0.689 5.259 4.570 0.000 0.000 0.086 36 c C 0.806 174.659 174.090 -0.396 0.000 2.339 36 c CA -0.186 56.055 56.329 -0.147 0.000 1.394 36 c CB -1.085 41.420 42.510 -0.009 0.000 2.306 36 c HN 0.932 nan 8.230 nan 0.000 0.400 37 H N -0.972 118.102 119.070 0.007 0.000 3.220 37 H HA 0.413 4.969 4.556 0.000 0.000 0.299 37 H C 0.745 176.077 175.328 0.006 0.000 1.604 37 H CA -0.164 55.889 56.048 0.008 0.000 1.260 37 H CB 1.441 31.209 29.762 0.010 0.000 1.846 37 H HN 0.355 nan 8.280 nan 0.000 0.632 38 S N -0.283 115.521 115.700 0.175 0.000 2.456 38 S HA 0.178 4.648 4.470 0.000 0.000 0.224 38 S C 0.586 175.228 174.600 0.070 0.000 1.035 38 S CA 0.351 58.602 58.200 0.085 0.000 0.940 38 S CB 0.236 63.476 63.200 0.067 0.000 0.799 38 S HN 0.592 nan 8.310 nan 0.000 0.508 39 A N 1.090 123.958 122.820 0.081 0.000 2.506 39 A HA 0.586 4.906 4.320 0.000 0.000 0.320 39 A C -0.288 177.331 177.584 0.058 0.000 1.424 39 A CA -0.367 51.698 52.037 0.046 0.000 1.044 39 A CB -0.535 18.478 19.000 0.022 0.000 1.140 39 A HN 0.449 nan 8.150 nan 0.000 0.538 40 c N 2.655 121.281 118.600 0.043 0.000 3.259 40 c HA 0.396 4.966 4.570 0.000 0.000 0.451 40 c C 0.215 174.315 174.090 0.017 0.000 0.923 40 c CA -0.613 55.736 56.329 0.032 0.000 1.168 40 c CB 0.456 43.000 42.510 0.057 0.000 1.590 40 c HN 0.944 nan 8.230 nan 0.000 0.644 41 K N 1.848 122.249 120.400 0.003 0.000 2.374 41 K HA 0.276 4.596 4.320 0.000 0.000 0.202 41 K C 0.326 176.923 176.600 -0.004 0.000 1.040 41 K CA 0.200 56.487 56.287 -0.001 0.000 1.085 41 K CB 0.635 33.132 32.500 -0.005 0.000 0.873 41 K HN 0.499 nan 8.250 nan 0.000 0.539 42 S N 0.729 116.425 115.700 -0.007 0.000 2.356 42 S HA 0.163 4.633 4.470 0.000 0.000 0.171 42 S C -1.550 173.051 174.600 0.001 0.000 1.399 42 S CA -0.604 57.592 58.200 -0.006 0.000 1.225 42 S CB 0.345 63.534 63.200 -0.017 0.000 1.271 42 S HN 0.260 nan 8.310 nan 0.000 0.427 43 c N 6.759 125.364 118.600 0.007 0.000 2.281 43 c HA 0.753 5.324 4.570 0.000 0.000 0.323 43 c C 0.003 174.100 174.090 0.011 0.000 1.270 43 c CA -0.931 55.404 56.329 0.011 0.000 1.559 43 c CB -1.203 41.311 42.510 0.007 0.000 2.239 43 c HN 0.809 nan 8.230 nan 0.000 0.488 44 I N 4.551 125.131 120.570 0.017 0.000 2.412 44 I HA 0.769 4.939 4.170 0.000 0.000 0.296 44 I C -0.573 175.551 176.117 0.011 0.000 0.987 44 I CA -0.099 61.210 61.300 0.015 0.000 1.180 44 I CB 1.147 39.161 38.000 0.023 0.000 1.340 44 I HN 0.491 nan 8.210 nan 0.000 0.455 45 c N 3.732 122.336 118.600 0.006 0.000 2.634 45 c HA 0.623 5.193 4.570 0.000 0.000 0.313 45 c C 0.708 174.800 174.090 0.003 0.000 1.198 45 c CA -0.317 56.014 56.329 0.002 0.000 1.605 45 c CB 1.936 44.444 42.510 -0.003 0.000 2.196 45 c HN 0.932 nan 8.230 nan 0.000 0.486 46 T N 0.307 114.862 114.554 0.002 0.000 2.813 46 T HA 0.335 4.685 4.350 0.000 0.000 0.297 46 T C 0.096 174.796 174.700 0.000 0.000 1.036 46 T CA -0.454 61.647 62.100 0.002 0.000 1.044 46 T CB 0.461 69.330 68.868 0.002 0.000 0.993 46 T HN 0.651 nan 8.240 nan 0.000 0.535 47 R N 1.262 121.762 120.500 0.000 0.000 3.752 47 R HA 0.338 4.678 4.340 0.000 0.000 0.291 47 R C 0.112 176.412 176.300 -0.001 0.000 1.433 47 R CA -0.381 55.718 56.100 -0.001 0.000 1.518 47 R CB 0.257 30.557 30.300 -0.000 0.000 1.413 47 R HN 0.829 nan 8.270 nan 0.000 0.676 48 S N -0.027 115.673 115.700 -0.002 0.000 2.767 48 S HA 0.583 5.053 4.470 0.000 0.000 0.300 48 S C -0.186 174.412 174.600 -0.003 0.000 1.123 48 S CA -0.932 57.267 58.200 -0.002 0.000 0.992 48 S CB 1.802 65.001 63.200 -0.001 0.000 1.138 48 S HN 0.295 nan 8.310 nan 0.000 0.550 49 M N 1.735 121.334 119.600 -0.003 0.000 2.007 49 M HA 0.490 4.970 4.480 0.000 0.000 0.285 49 M C -2.849 173.449 176.300 -0.003 0.000 0.893 49 M CA -1.221 54.077 55.300 -0.003 0.000 0.925 49 M CB 0.638 33.236 32.600 -0.003 0.000 1.568 49 M HN 0.584 nan 8.290 nan 0.000 0.414 50 P HA 0.615 nan 4.420 nan 0.000 0.279 50 P C -0.383 176.913 177.300 -0.006 0.000 1.282 50 P CA -0.538 62.558 63.100 -0.006 0.000 0.788 50 P CB 0.646 32.342 31.700 -0.008 0.000 1.139 51 G N 0.035 108.830 108.800 -0.008 0.000 2.377 51 G HA2 0.345 4.305 3.960 0.000 0.000 0.299 51 G HA3 0.345 4.305 3.960 0.000 0.000 0.299 51 G C -0.748 174.148 174.900 -0.008 0.000 1.150 51 G CA -0.662 44.434 45.100 -0.007 0.000 0.847 51 G HN 0.317 nan 8.290 nan 0.000 0.501 52 K N 1.319 121.716 120.400 -0.004 0.000 2.263 52 K HA 0.277 4.597 4.320 0.000 0.000 0.282 52 K C -0.673 175.926 176.600 -0.002 0.000 1.089 52 K CA -0.280 56.005 56.287 -0.003 0.000 0.907 52 K CB 0.770 33.271 32.500 0.001 0.000 1.148 52 K HN 0.340 nan 8.250 nan 0.000 0.470 53 c N 2.513 121.109 118.600 -0.006 0.000 2.376 53 c HA 0.501 5.071 4.570 0.000 0.000 0.335 53 c C 0.275 174.369 174.090 0.007 0.000 1.229 53 c CA -0.884 55.443 56.329 -0.004 0.000 1.867 53 c CB 0.698 43.197 42.510 -0.019 0.000 2.319 53 c HN 0.827 nan 8.230 nan 0.000 0.515 54 R N 1.338 121.851 120.500 0.021 0.000 2.628 54 R HA 0.578 4.918 4.340 0.000 0.000 0.288 54 R C -1.245 175.084 176.300 0.049 0.000 0.980 54 R CA -0.276 55.851 56.100 0.044 0.000 0.891 54 R CB 1.280 31.611 30.300 0.053 0.000 1.188 54 R HN 0.877 nan 8.270 nan 0.000 0.450 55 c N 6.925 125.560 118.600 0.059 0.000 2.246 55 c HA 0.330 4.900 4.570 0.000 0.000 0.329 55 c C 1.138 175.225 174.090 -0.004 0.000 1.221 55 c CA -0.749 55.600 56.329 0.034 0.000 1.697 55 c CB -0.529 42.011 42.510 0.050 0.000 2.312 55 c HN 0.820 nan 8.230 nan 0.000 0.509 56 L N 4.368 125.581 121.223 -0.016 0.000 2.693 56 L HA 0.136 4.476 4.340 0.000 0.000 0.242 56 L C 0.802 177.484 176.870 -0.312 0.000 1.157 56 L CA 0.985 55.779 54.840 -0.076 0.000 0.929 56 L CB -1.340 40.749 42.059 0.051 0.000 1.103 56 L HN 0.749 nan 8.230 nan 0.000 0.430 57 D N 0.634 120.879 120.400 -0.258 0.000 2.423 57 D HA 0.084 4.724 4.640 0.000 0.000 0.238 57 D C 0.399 176.514 176.300 -0.308 0.000 1.142 57 D CA 0.770 54.644 54.000 -0.210 0.000 0.884 57 D CB 0.977 41.707 40.800 -0.117 0.000 1.199 57 D HN 0.005 nan 8.370 nan 0.000 0.438 58 T N 2.412 116.862 114.554 -0.174 0.000 2.812 58 T HA 0.428 4.778 4.350 0.000 0.000 0.282 58 T C -0.774 173.883 174.700 -0.071 0.000 0.990 58 T CA -0.893 61.133 62.100 -0.123 0.000 0.960 58 T CB 1.303 70.132 68.868 -0.065 0.000 0.948 58 T HN 0.127 nan 8.240 nan 0.000 0.438 59 D N 1.935 122.303 120.400 -0.053 0.000 2.780 59 D HA 0.266 4.906 4.640 0.000 0.000 0.242 59 D C -0.915 175.352 176.300 -0.055 0.000 1.135 59 D CA -0.583 53.393 54.000 -0.041 0.000 0.859 59 D CB 2.083 42.881 40.800 -0.003 0.000 1.530 59 D HN 0.355 nan 8.370 nan 0.000 0.493 60 D N 2.170 122.490 120.400 -0.132 0.000 2.558 60 D HA 0.324 4.964 4.640 0.000 0.000 0.221 60 D C -0.510 175.519 176.300 -0.453 0.000 1.143 60 D CA 0.281 54.125 54.000 -0.260 0.000 1.010 60 D CB -0.393 40.202 40.800 -0.341 0.000 1.068 60 D HN 0.127 nan 8.370 nan 0.000 0.511 61 F N -0.885 119.059 119.950 -0.011 0.000 2.387 61 F HA -0.031 4.496 4.527 0.000 0.000 0.321 61 F C -0.800 174.946 175.800 -0.091 0.000 1.063 61 F CA -1.700 56.283 58.000 -0.028 0.000 0.877 61 F CB 0.034 39.067 39.000 0.055 0.000 3.696 61 F HN 0.105 nan 8.300 nan 0.000 0.260 62 c N 2.639 121.186 118.600 -0.089 0.000 2.801 62 c HA 0.815 5.385 4.570 0.000 0.000 0.296 62 c C -0.635 173.141 174.090 -0.524 0.000 1.054 62 c CA -0.081 56.106 56.329 -0.237 0.000 1.442 62 c CB -1.381 41.013 42.510 -0.194 0.000 1.860 62 c HN 0.655 nan 8.230 nan 0.000 0.459 63 Y N 3.122 123.441 120.300 0.032 0.000 3.141 63 Y HA 0.395 4.945 4.550 0.000 0.000 0.143 63 Y C 0.264 176.147 175.900 -0.028 0.000 0.894 63 Y CA -0.369 57.732 58.100 0.001 0.000 1.894 63 Y CB 0.268 38.728 38.460 -0.000 0.000 1.324 63 Y HN 0.443 nan 8.280 nan 0.000 0.280 64 K N 0.752 121.245 120.400 0.154 0.000 2.601 64 K HA 0.451 4.771 4.320 0.000 0.000 0.249 64 K C -3.137 173.463 176.600 0.001 0.000 0.966 64 K CA -1.815 54.480 56.287 0.014 0.000 0.827 64 K CB 1.633 34.124 32.500 -0.015 0.000 1.178 64 K HN -0.109 nan 8.250 nan 0.000 0.437 65 P HA -0.235 nan 4.420 nan 0.000 0.229 65 P C -1.052 176.058 177.300 -0.317 0.000 1.028 65 P CA 0.566 63.606 63.100 -0.100 0.000 0.829 65 P CB -0.157 31.506 31.700 -0.061 0.000 0.734 66 c N 0.000 118.468 118.600 -0.219 0.000 2.653 66 c HA 0.000 4.570 4.570 0.000 0.000 0.325 66 c CA 0.000 56.179 56.329 -0.250 0.000 1.963 66 c CB 0.000 42.440 42.510 -0.117 0.000 2.134 66 c HN 0.000 nan 8.230 nan 0.000 0.568