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 1bx7_1_A DATA FIRST_RESID 3 DATA SEQUENCE GNTcGGETcS AAQVcLKGKc VcNEVHcRIR cKYGLKKDEN GcEYPcScAK DATA SEQUENCE A 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.900 174.900 0.001 0.000 0.946 3 G CA 0.000 45.100 45.100 0.001 0.000 0.502 4 N N 0.223 118.923 118.700 0.000 0.000 2.525 4 N HA 0.534 5.274 4.740 -0.000 0.000 0.271 4 N C 1.080 176.590 175.510 0.000 0.000 1.194 4 N CA 0.505 53.555 53.050 0.000 0.000 0.964 4 N CB 1.020 39.506 38.487 -0.000 0.000 1.126 4 N HN 0.765 nan 8.380 nan 0.000 0.452 5 T N -0.836 113.719 114.554 0.001 0.000 2.771 5 T HA 0.203 4.553 4.350 -0.000 0.000 0.290 5 T C 0.225 174.925 174.700 0.000 0.000 1.005 5 T CA -0.685 61.416 62.100 0.001 0.000 0.944 5 T CB 0.278 69.147 68.868 0.001 0.000 1.147 5 T HN 0.525 nan 8.240 nan 0.000 0.534 6 c N 1.206 119.806 118.600 0.000 0.000 2.225 6 c HA 0.677 5.247 4.570 -0.000 0.000 0.323 6 c C 1.575 175.665 174.090 -0.000 0.000 1.164 6 c CA 0.429 56.757 56.329 -0.001 0.000 1.565 6 c CB -1.633 40.877 42.510 -0.001 0.000 2.124 6 c HN 1.410 nan 8.230 nan 0.000 0.461 7 G N 4.137 112.937 108.800 -0.000 0.000 2.283 7 G HA2 0.048 4.008 3.960 -0.000 0.000 0.280 7 G HA3 0.048 4.008 3.960 -0.000 0.000 0.280 7 G C 1.191 176.092 174.900 0.001 0.000 1.029 7 G CA 1.063 46.163 45.100 0.000 0.000 0.840 7 G HN 2.530 nan 8.290 nan 0.000 0.505 8 G N -1.662 107.138 108.800 0.001 0.000 2.176 8 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.253 8 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.253 8 G C 0.080 174.981 174.900 0.002 0.000 0.979 8 G CA 1.203 46.304 45.100 0.001 0.000 0.641 8 G HN 1.753 nan 8.290 nan 0.000 0.530 9 E N -0.260 119.941 120.200 0.002 0.000 2.299 9 E HA 0.715 5.065 4.350 -0.000 0.000 0.265 9 E C -0.822 175.780 176.600 0.003 0.000 0.911 9 E CA -0.930 55.472 56.400 0.003 0.000 0.789 9 E CB 1.443 31.145 29.700 0.003 0.000 1.246 9 E HN 0.001 nan 8.360 nan 0.000 0.427 10 T N 1.122 115.679 114.554 0.005 0.000 2.744 10 T HA 0.241 4.591 4.350 -0.000 0.000 0.291 10 T C -0.327 174.378 174.700 0.007 0.000 0.957 10 T CA -0.562 61.541 62.100 0.006 0.000 1.002 10 T CB 0.134 69.006 68.868 0.007 0.000 0.919 10 T HN 0.486 nan 8.240 nan 0.000 0.468 11 c N 3.822 122.425 118.600 0.005 0.000 2.601 11 c HA 0.505 5.075 4.570 -0.000 0.000 0.409 11 c C 1.592 175.689 174.090 0.012 0.000 1.293 11 c CA -0.829 55.503 56.329 0.006 0.000 2.101 11 c CB -0.203 42.306 42.510 -0.000 0.000 2.639 11 c HN 1.035 nan 8.230 nan 0.000 0.592 12 S N 2.537 118.248 115.700 0.019 0.000 2.634 12 S HA 0.400 4.870 4.470 -0.000 0.000 0.261 12 S C 1.147 175.770 174.600 0.038 0.000 1.271 12 S CA 0.119 58.339 58.200 0.034 0.000 0.985 12 S CB 0.646 63.873 63.200 0.044 0.000 0.968 12 S HN 0.983 nan 8.310 nan 0.000 0.568 13 A N 1.011 123.873 122.820 0.069 0.000 1.978 13 A HA 0.136 4.456 4.320 -0.000 0.000 0.220 13 A C 2.328 179.930 177.584 0.031 0.000 1.170 13 A CA 1.811 53.896 52.037 0.080 0.000 0.636 13 A CB -1.641 17.467 19.000 0.179 0.000 0.810 13 A HN 1.392 nan 8.150 nan 0.000 0.448 14 A N -1.312 121.571 122.820 0.106 0.000 2.119 14 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 14 A C 1.246 178.807 177.584 -0.038 0.000 1.153 14 A CA 0.587 52.657 52.037 0.054 0.000 0.692 14 A CB -0.110 19.004 19.000 0.190 0.000 0.799 14 A HN 0.681 nan 8.150 nan 0.000 0.458 15 Q N -1.503 118.284 119.800 -0.021 0.000 2.204 15 Q HA 0.616 4.956 4.340 -0.000 0.000 0.254 15 Q C -1.117 174.860 176.000 -0.038 0.000 0.981 15 Q CA -0.546 55.243 55.803 -0.023 0.000 0.897 15 Q CB 2.330 31.067 28.738 -0.002 0.000 1.273 15 Q HN 0.158 nan 8.270 nan 0.000 0.464 16 V N -0.051 119.844 119.914 -0.031 0.000 2.962 16 V HA 0.393 4.513 4.120 -0.000 0.000 0.313 16 V C -1.454 174.630 176.094 -0.017 0.000 1.099 16 V CA -0.743 61.539 62.300 -0.029 0.000 0.971 16 V CB 2.075 33.878 31.823 -0.034 0.000 1.028 16 V HN 1.013 nan 8.190 nan 0.000 0.430 17 c N 7.491 126.083 118.600 -0.014 0.000 2.281 17 c HA 0.668 5.238 4.570 -0.000 0.000 0.336 17 c C -0.404 173.682 174.090 -0.008 0.000 1.217 17 c CA -0.575 55.749 56.329 -0.009 0.000 1.730 17 c CB -1.753 40.753 42.510 -0.007 0.000 2.338 17 c HN 0.751 nan 8.230 nan 0.000 0.521 18 L N 6.928 128.146 121.223 -0.007 0.000 2.356 18 L HA 0.463 4.803 4.340 -0.000 0.000 0.277 18 L C 0.550 177.418 176.870 -0.004 0.000 0.996 18 L CA -0.624 54.212 54.840 -0.006 0.000 0.822 18 L CB 1.561 43.616 42.059 -0.006 0.000 1.256 18 L HN 0.720 nan 8.230 nan 0.000 0.413 19 K N 2.266 122.664 120.400 -0.003 0.000 3.071 19 K HA -0.241 4.079 4.320 -0.000 0.000 0.262 19 K C 0.857 177.456 176.600 -0.002 0.000 0.977 19 K CA 0.643 56.928 56.287 -0.002 0.000 0.721 19 K CB -1.469 31.029 32.500 -0.002 0.000 1.293 19 K HN 1.179 nan 8.250 nan 0.000 0.475 20 G N -0.858 107.940 108.800 -0.002 0.000 2.160 20 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.251 20 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.251 20 G C -0.270 174.629 174.900 -0.002 0.000 1.008 20 G CA 0.720 45.819 45.100 -0.002 0.000 0.724 20 G HN 0.259 nan 8.290 nan 0.000 0.514 21 K N -1.437 118.962 120.400 -0.002 0.000 2.426 21 K HA 0.614 4.934 4.320 -0.000 0.000 0.251 21 K C 0.136 176.735 176.600 -0.002 0.000 0.941 21 K CA -0.297 55.989 56.287 -0.002 0.000 0.808 21 K CB 1.836 34.335 32.500 -0.001 0.000 1.265 21 K HN 0.548 nan 8.250 nan 0.000 0.432 22 c N 2.611 121.210 118.600 -0.001 0.000 2.566 22 c HA 0.569 5.139 4.570 -0.000 0.000 0.393 22 c C 0.770 174.859 174.090 -0.002 0.000 1.309 22 c CA -0.616 55.712 56.329 -0.002 0.000 1.801 22 c CB -1.464 41.047 42.510 0.001 0.000 2.493 22 c HN 0.674 nan 8.230 nan 0.000 0.575 23 V N 1.411 121.322 119.914 -0.004 0.000 3.040 23 V HA 0.620 4.740 4.120 -0.000 0.000 0.312 23 V C -0.071 176.018 176.094 -0.007 0.000 1.115 23 V CA -0.932 61.366 62.300 -0.004 0.000 0.998 23 V CB 0.752 32.572 31.823 -0.005 0.000 1.042 23 V HN 0.864 nan 8.190 nan 0.000 0.433 24 c N 3.406 122.004 118.600 -0.004 0.000 2.653 24 c HA 0.247 4.817 4.570 -0.000 0.000 0.421 24 c C 1.037 175.116 174.090 -0.019 0.000 1.334 24 c CA 0.060 56.386 56.329 -0.006 0.000 1.885 24 c CB -1.072 41.441 42.510 0.005 0.000 2.645 24 c HN 0.984 nan 8.230 nan 0.000 0.601 25 N N 1.913 120.591 118.700 -0.038 0.000 2.288 25 N HA 0.061 4.801 4.740 -0.000 0.000 0.237 25 N C 0.286 175.779 175.510 -0.029 0.000 1.311 25 N CA -0.082 52.941 53.050 -0.045 0.000 0.909 25 N CB 0.427 38.859 38.487 -0.091 0.000 1.167 25 N HN 0.811 nan 8.380 nan 0.000 0.476 26 E N -0.812 119.381 120.200 -0.011 0.000 2.436 26 E HA 0.099 4.449 4.350 -0.000 0.000 0.262 26 E C -0.697 175.873 176.600 -0.050 0.000 1.063 26 E CA -0.293 56.094 56.400 -0.021 0.000 0.944 26 E CB 0.483 30.212 29.700 0.049 0.000 0.950 26 E HN 0.083 nan 8.360 nan 0.000 0.444 27 V N 3.144 122.941 119.914 -0.195 0.000 2.398 27 V HA 0.211 4.331 4.120 -0.000 0.000 0.286 27 V C -0.454 175.354 176.094 -0.478 0.000 1.026 27 V CA -0.626 61.565 62.300 -0.182 0.000 0.868 27 V CB 1.011 32.769 31.823 -0.108 0.000 0.982 27 V HN 0.641 nan 8.190 nan 0.000 0.443 28 H N 3.073 122.170 119.070 0.044 0.000 3.092 28 H HA 0.389 4.945 4.556 -0.000 0.000 0.308 28 H C -1.267 174.092 175.328 0.051 0.000 1.047 28 H CA -0.285 55.785 56.048 0.038 0.000 1.466 28 H CB 1.656 31.436 29.762 0.029 0.000 1.597 28 H HN 0.603 nan 8.280 nan 0.000 0.512 29 c N 2.376 121.036 118.600 0.100 0.000 2.441 29 c HA 0.314 4.884 4.570 -0.000 0.000 0.318 29 c C 1.764 175.890 174.090 0.059 0.000 1.222 29 c CA -0.732 55.644 56.329 0.078 0.000 1.474 29 c CB 1.663 44.203 42.510 0.050 0.000 2.125 29 c HN 0.855 nan 8.230 nan 0.000 0.479 30 R N 1.393 121.924 120.500 0.053 0.000 2.127 30 R HA 0.098 4.438 4.340 -0.000 0.000 0.217 30 R C 0.819 177.132 176.300 0.021 0.000 1.074 30 R CA 0.566 56.689 56.100 0.037 0.000 0.991 30 R CB -0.052 30.268 30.300 0.033 0.000 0.895 30 R HN 0.826 nan 8.270 nan 0.000 0.450 31 I N 0.797 121.377 120.570 0.017 0.000 2.815 31 I HA 0.050 4.220 4.170 -0.000 0.000 0.291 31 I C -0.513 175.605 176.117 0.001 0.000 1.209 31 I CA -0.127 61.176 61.300 0.006 0.000 1.431 31 I CB 0.437 38.438 38.000 0.003 0.000 1.351 31 I HN -0.193 nan 8.210 nan 0.000 0.585 32 R N 5.255 125.750 120.500 -0.008 0.000 2.265 32 R HA 0.544 4.884 4.340 -0.000 0.000 0.328 32 R C -1.372 174.908 176.300 -0.033 0.000 0.969 32 R CA -0.157 55.933 56.100 -0.017 0.000 0.832 32 R CB 1.415 31.704 30.300 -0.019 0.000 1.139 32 R HN 0.701 nan 8.270 nan 0.000 0.457 33 c N 2.336 120.913 118.600 -0.039 0.000 2.455 33 c HA 0.323 4.893 4.570 -0.000 0.000 0.320 33 c C 1.663 175.685 174.090 -0.113 0.000 1.226 33 c CA -0.962 55.331 56.329 -0.060 0.000 1.569 33 c CB 1.848 44.346 42.510 -0.021 0.000 2.200 33 c HN 0.947 nan 8.230 nan 0.000 0.491 34 K N 0.950 121.210 120.400 -0.233 0.000 2.209 34 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 34 K C 0.083 176.386 176.600 -0.496 0.000 1.048 34 K CA 1.962 57.994 56.287 -0.425 0.000 0.940 34 K CB -0.003 32.106 32.500 -0.652 0.000 0.729 34 K HN 0.838 nan 8.250 nan 0.000 0.451 35 Y N 0.222 120.521 120.300 -0.002 0.000 2.696 35 Y HA 0.343 4.893 4.550 0.000 0.000 0.260 35 Y C 0.747 176.646 175.900 -0.002 0.000 1.165 35 Y CA -0.180 57.919 58.100 -0.002 0.000 1.189 35 Y CB 0.706 39.165 38.460 -0.002 0.000 1.180 35 Y HN 0.306 nan 8.280 nan 0.000 0.538 36 G N 0.514 109.357 108.800 0.073 0.000 2.698 36 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.233 36 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.233 36 G C -0.653 174.279 174.900 0.053 0.000 1.352 36 G CA -0.689 44.442 45.100 0.052 0.000 0.879 36 G HN 0.193 nan 8.290 nan 0.000 0.567 37 L N 0.130 121.376 121.223 0.038 0.000 2.399 37 L HA 0.492 4.832 4.340 -0.000 0.000 0.266 37 L C 1.096 177.987 176.870 0.035 0.000 1.114 37 L CA -0.713 54.147 54.840 0.032 0.000 0.804 37 L CB 1.222 43.295 42.059 0.024 0.000 1.146 37 L HN 0.703 nan 8.230 nan 0.000 0.451 38 K N 2.119 122.535 120.400 0.028 0.000 2.298 38 K HA 0.201 4.521 4.320 -0.000 0.000 0.280 38 K C -0.737 175.875 176.600 0.020 0.000 1.032 38 K CA -0.277 56.023 56.287 0.022 0.000 0.958 38 K CB 0.643 33.151 32.500 0.013 0.000 0.978 38 K HN 0.428 nan 8.250 nan 0.000 0.472 39 K N 2.996 123.407 120.400 0.018 0.000 2.138 39 K HA 0.100 4.420 4.320 -0.000 0.000 0.263 39 K C -0.466 176.145 176.600 0.017 0.000 0.965 39 K CA -0.937 55.362 56.287 0.020 0.000 0.868 39 K CB 1.147 33.657 32.500 0.017 0.000 1.083 39 K HN 0.723 nan 8.250 nan 0.000 0.443 40 D N 0.930 121.345 120.400 0.024 0.000 2.440 40 D HA -0.011 4.629 4.640 -0.000 0.000 0.269 40 D C 0.333 176.644 176.300 0.018 0.000 1.249 40 D CA -0.227 53.786 54.000 0.021 0.000 1.055 40 D CB 0.492 41.312 40.800 0.033 0.000 1.104 40 D HN 0.371 nan 8.370 nan 0.000 0.561 41 E N -1.339 118.871 120.200 0.016 0.000 2.478 41 E HA -0.009 4.341 4.350 -0.000 0.000 0.198 41 E C 0.668 177.276 176.600 0.013 0.000 1.046 41 E CA 0.476 56.883 56.400 0.012 0.000 0.870 41 E CB -0.185 29.521 29.700 0.010 0.000 0.818 41 E HN 0.311 nan 8.360 nan 0.000 0.527 42 N N -0.643 118.068 118.700 0.018 0.000 2.280 42 N HA 0.071 4.811 4.740 -0.000 0.000 0.192 42 N C 0.860 176.380 175.510 0.016 0.000 1.109 42 N CA 0.800 53.860 53.050 0.016 0.000 0.855 42 N CB 1.408 39.906 38.487 0.019 0.000 0.974 42 N HN 0.267 nan 8.380 nan 0.000 0.482 43 G N 0.514 109.325 108.800 0.018 0.000 2.176 43 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.232 43 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.232 43 G C 0.228 175.142 174.900 0.023 0.000 0.986 43 G CA 0.003 45.113 45.100 0.017 0.000 0.643 43 G HN 0.359 nan 8.290 nan 0.000 0.522 44 c N 0.687 119.307 118.600 0.034 0.000 2.539 44 c HA 0.579 5.149 4.570 -0.000 0.000 0.392 44 c C 0.978 175.107 174.090 0.065 0.000 1.269 44 c CA -0.249 56.110 56.329 0.050 0.000 2.250 44 c CB 1.000 43.550 42.510 0.067 0.000 2.584 44 c HN 0.509 nan 8.230 nan 0.000 0.589 45 E N 0.770 121.015 120.200 0.076 0.000 2.674 45 E HA 0.288 4.638 4.350 -0.000 0.000 0.240 45 E C -1.228 175.457 176.600 0.142 0.000 1.213 45 E CA 0.096 56.542 56.400 0.077 0.000 1.357 45 E CB 0.225 29.953 29.700 0.046 0.000 1.467 45 E HN 0.638 nan 8.360 nan 0.000 0.448 46 Y N 0.421 120.726 120.300 0.007 0.000 2.399 46 Y HA 0.330 4.880 4.550 -0.000 0.000 0.327 46 Y C -2.715 173.192 175.900 0.011 0.000 1.111 46 Y CA -2.496 55.612 58.100 0.012 0.000 1.047 46 Y CB 1.218 39.687 38.460 0.014 0.000 1.259 46 Y HN 0.135 nan 8.280 nan 0.000 0.434 47 P HA 0.197 nan 4.420 nan 0.000 0.270 47 P C -0.848 176.317 177.300 -0.225 0.000 1.223 47 P CA -0.222 62.439 63.100 -0.732 0.000 0.785 47 P CB 0.496 31.865 31.700 -0.552 0.000 0.923 48 c N 1.456 119.982 118.600 -0.125 0.000 2.651 48 c HA 0.432 5.002 4.570 -0.000 0.000 0.410 48 c C 0.983 175.049 174.090 -0.040 0.000 1.372 48 c CA 0.387 56.698 56.329 -0.029 0.000 1.707 48 c CB -1.519 40.998 42.510 0.011 0.000 2.501 48 c HN 0.588 nan 8.230 nan 0.000 0.598 49 S N 2.088 117.776 115.700 -0.021 0.000 2.556 49 S HA 0.510 4.980 4.470 -0.000 0.000 0.271 49 S C -0.675 173.928 174.600 0.005 0.000 1.135 49 S CA -0.543 57.648 58.200 -0.014 0.000 0.858 49 S CB 0.870 64.056 63.200 -0.023 0.000 1.114 49 S HN 0.819 nan 8.310 nan 0.000 0.468 50 c N 3.503 122.111 118.600 0.013 0.000 2.593 50 c HA 0.715 5.285 4.570 -0.000 0.000 0.409 50 c C 1.344 175.466 174.090 0.054 0.000 1.304 50 c CA -0.431 55.916 56.329 0.031 0.000 2.007 50 c CB -0.552 41.973 42.510 0.025 0.000 2.614 50 c HN 0.936 nan 8.230 nan 0.000 0.585 51 A N 3.570 126.438 122.820 0.079 0.000 2.445 51 A HA 0.198 4.518 4.320 -0.000 0.000 0.242 51 A C 1.235 178.901 177.584 0.135 0.000 1.075 51 A CA -0.050 52.041 52.037 0.089 0.000 0.777 51 A CB 0.280 19.334 19.000 0.090 0.000 1.013 51 A HN 0.978 nan 8.150 nan 0.000 0.493 52 K N 1.289 121.729 120.400 0.066 0.000 2.211 52 K HA 0.255 4.575 4.320 -0.000 0.000 0.203 52 K C 0.763 177.329 176.600 -0.056 0.000 1.050 52 K CA 1.060 57.376 56.287 0.048 0.000 0.945 52 K CB -0.434 32.066 32.500 0.001 0.000 0.732 52 K HN 1.443 nan 8.250 nan 0.000 0.451 53 A N 0.000 122.713 122.820 -0.178 0.000 2.254 53 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 53 A CA 0.000 51.736 52.037 -0.502 0.000 0.836 53 A CB 0.000 18.225 19.000 -1.292 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486