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 3hax_1_C DATA FIRST_RESID 3 DATA SEQUENCE FRIRKCPKCG RYTLKEVCPV CGEKTKVAHP PRFSPEDPYG EYRRRWKREV DATA SEQUENCE LGI 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.853 175.800 0.089 0.000 0.967 3 F CA 0.000 58.030 58.000 0.049 0.000 1.383 3 F CB 0.000 39.062 39.000 0.103 0.000 1.145 4 R N 1.004 121.686 120.500 0.303 0.000 2.250 4 R HA 0.376 4.716 4.340 0.000 0.000 0.194 4 R C 0.180 176.601 176.300 0.201 0.000 0.927 4 R CA 0.284 56.500 56.100 0.195 0.000 1.052 4 R CB 0.509 30.889 30.300 0.132 0.000 1.055 4 R HN 0.495 nan 8.270 nan 0.000 0.537 5 I N 2.979 123.710 120.570 0.267 0.000 2.517 5 I HA 0.037 4.207 4.170 0.000 0.000 0.285 5 I C 0.373 176.579 176.117 0.150 0.000 1.106 5 I CA 0.453 61.875 61.300 0.203 0.000 1.402 5 I CB 0.324 38.435 38.000 0.185 0.000 1.399 5 I HN -0.162 nan 8.210 nan 0.000 0.535 6 R N 5.670 126.243 120.500 0.121 0.000 2.854 6 R HA 0.622 4.963 4.340 0.000 0.000 0.271 6 R C -0.732 175.541 176.300 -0.045 0.000 0.996 6 R CA -1.104 55.021 56.100 0.042 0.000 0.961 6 R CB 2.619 32.942 30.300 0.037 0.000 1.182 6 R HN 0.468 nan 8.270 nan 0.000 0.479 7 K N 1.129 121.431 120.400 -0.163 0.000 2.427 7 K HA 0.244 4.564 4.320 0.000 0.000 0.252 7 K C -1.063 175.407 176.600 -0.218 0.000 0.931 7 K CA -0.587 55.482 56.287 -0.364 0.000 0.793 7 K CB 2.112 34.255 32.500 -0.595 0.000 1.211 7 K HN 0.640 nan 8.250 nan 0.000 0.426 8 C N 5.904 125.083 119.300 -0.203 0.000 2.629 8 C HA 0.296 4.756 4.460 0.000 0.000 0.410 8 C C -1.291 173.627 174.990 -0.120 0.000 1.339 8 C CA -1.709 57.236 59.018 -0.123 0.000 1.810 8 C CB 0.026 27.710 27.740 -0.093 0.000 2.549 8 C HN 0.688 nan 8.230 nan 0.000 0.589 9 P HA -0.036 nan 4.420 nan 0.000 0.229 9 P C 1.208 178.476 177.300 -0.053 0.000 1.160 9 P CA 1.120 64.181 63.100 -0.064 0.000 0.777 9 P CB 0.066 31.743 31.700 -0.039 0.000 0.814 10 K N -0.121 120.249 120.400 -0.049 0.000 2.056 10 K HA -0.037 4.283 4.320 0.000 0.000 0.205 10 K C 1.787 178.363 176.600 -0.040 0.000 1.035 10 K CA 1.607 57.872 56.287 -0.037 0.000 0.955 10 K CB -0.407 32.076 32.500 -0.028 0.000 0.769 10 K HN 0.216 nan 8.250 nan 0.000 0.447 11 C N -1.285 117.987 119.300 -0.046 0.000 2.912 11 C HA 0.515 4.975 4.460 0.000 0.000 0.274 11 C C 1.372 176.329 174.990 -0.055 0.000 1.248 11 C CA 0.047 59.040 59.018 -0.040 0.000 1.694 11 C CB -0.286 27.436 27.740 -0.029 0.000 2.024 11 C HN 0.721 nan 8.230 nan 0.000 0.605 12 G N 1.212 109.956 108.800 -0.093 0.000 2.143 12 G HA2 -0.268 3.692 3.960 0.000 0.000 0.249 12 G HA3 -0.268 3.692 3.960 0.000 0.000 0.249 12 G C 0.076 174.868 174.900 -0.180 0.000 0.981 12 G CA 0.349 45.364 45.100 -0.143 0.000 0.665 12 G HN 0.894 nan 8.290 nan 0.000 0.528 13 R N 0.050 120.473 120.500 -0.129 0.000 2.489 13 R HA 0.487 4.827 4.340 0.000 0.000 0.287 13 R C -0.240 175.965 176.300 -0.159 0.000 1.053 13 R CA -0.284 55.771 56.100 -0.076 0.000 1.036 13 R CB -0.099 30.183 30.300 -0.030 0.000 0.966 13 R HN 0.229 nan 8.270 nan 0.000 0.432 14 Y N 2.840 123.130 120.300 -0.016 0.000 2.316 14 Y HA 0.371 4.921 4.550 0.001 0.000 0.331 14 Y C 0.804 176.701 175.900 -0.006 0.000 1.083 14 Y CA 0.553 58.642 58.100 -0.018 0.000 1.206 14 Y CB 1.846 40.292 38.460 -0.023 0.000 1.195 14 Y HN 0.683 nan 8.280 nan 0.000 0.497 15 T N 2.929 117.564 114.554 0.135 0.000 2.802 15 T HA 0.375 4.726 4.350 0.000 0.000 0.311 15 T C -0.053 174.697 174.700 0.084 0.000 1.405 15 T CA -0.621 61.530 62.100 0.084 0.000 1.016 15 T CB 0.752 69.644 68.868 0.039 0.000 1.352 15 T HN 0.614 nan 8.240 nan 0.000 0.498 16 L N 0.890 122.154 121.223 0.068 0.000 2.585 16 L HA 0.395 4.736 4.340 0.000 0.000 0.226 16 L C 0.959 177.858 176.870 0.049 0.000 1.113 16 L CA -0.004 54.875 54.840 0.066 0.000 0.876 16 L CB -0.041 42.054 42.059 0.060 0.000 1.072 16 L HN 0.364 nan 8.230 nan 0.000 0.468 17 K N 0.512 120.934 120.400 0.038 0.000 2.154 17 K HA 0.110 4.430 4.320 0.000 0.000 0.264 17 K C 0.635 177.248 176.600 0.022 0.000 1.008 17 K CA -0.277 56.026 56.287 0.027 0.000 0.937 17 K CB 1.126 33.639 32.500 0.020 0.000 1.002 17 K HN -0.002 nan 8.250 nan 0.000 0.469 18 E N 0.330 120.542 120.200 0.019 0.000 2.216 18 E HA -0.071 4.279 4.350 0.000 0.000 0.192 18 E C 0.325 176.929 176.600 0.008 0.000 0.988 18 E CA 0.578 56.987 56.400 0.015 0.000 0.834 18 E CB 0.301 30.010 29.700 0.016 0.000 0.772 18 E HN 0.392 nan 8.360 nan 0.000 0.479 19 V N -0.549 119.369 119.914 0.007 0.000 2.417 19 V HA 0.288 4.408 4.120 0.000 0.000 0.291 19 V C 0.102 176.196 176.094 0.000 0.000 1.024 19 V CA -1.649 60.652 62.300 0.002 0.000 0.861 19 V CB 1.042 32.867 31.823 0.003 0.000 0.985 19 V HN 0.101 nan 8.190 nan 0.000 0.436 20 C N 8.805 128.101 119.300 -0.007 0.000 2.590 20 C HA 0.290 4.750 4.460 0.000 0.000 0.411 20 C C 0.042 175.031 174.990 -0.003 0.000 1.420 20 C CA -0.161 58.852 59.018 -0.009 0.000 1.643 20 C CB 0.246 27.974 27.740 -0.020 0.000 2.528 20 C HN 0.938 nan 8.230 nan 0.000 0.606 21 P HA -0.033 nan 4.420 nan 0.000 0.233 21 P C 1.205 178.507 177.300 0.003 0.000 1.167 21 P CA 1.050 64.153 63.100 0.005 0.000 0.770 21 P CB 0.106 31.812 31.700 0.011 0.000 0.837 22 V N 0.372 120.286 119.914 -0.000 0.000 2.403 22 V HA -0.080 4.040 4.120 0.000 0.000 0.239 22 V C 2.732 178.823 176.094 -0.004 0.000 1.041 22 V CA 1.997 64.296 62.300 -0.001 0.000 1.051 22 V CB -0.781 31.040 31.823 -0.003 0.000 0.704 22 V HN 0.288 nan 8.190 nan 0.000 0.472 23 C N -0.716 118.579 119.300 -0.008 0.000 3.230 23 C HA 0.668 5.129 4.460 0.000 0.000 0.300 23 C C 1.889 176.875 174.990 -0.007 0.000 1.292 23 C CA 0.102 59.115 59.018 -0.008 0.000 1.707 23 C CB 0.152 27.885 27.740 -0.012 0.000 2.181 23 C HN 0.949 nan 8.230 nan 0.000 0.655 24 G N 1.056 109.851 108.800 -0.007 0.000 2.176 24 G HA2 -0.223 3.737 3.960 0.000 0.000 0.253 24 G HA3 -0.223 3.737 3.960 0.000 0.000 0.253 24 G C -0.240 174.656 174.900 -0.006 0.000 0.979 24 G CA 0.556 45.653 45.100 -0.005 0.000 0.641 24 G HN 0.792 nan 8.290 nan 0.000 0.530 25 E N 1.301 121.495 120.200 -0.011 0.000 2.383 25 E HA 0.477 4.827 4.350 0.000 0.000 0.264 25 E C 0.650 177.243 176.600 -0.012 0.000 1.050 25 E CA -0.474 55.919 56.400 -0.012 0.000 0.896 25 E CB 0.408 30.098 29.700 -0.018 0.000 0.982 25 E HN 0.146 nan 8.360 nan 0.000 0.424 26 K N 3.036 123.431 120.400 -0.008 0.000 2.412 26 K HA 0.068 4.388 4.320 0.000 0.000 0.284 26 K C -0.030 176.563 176.600 -0.012 0.000 1.046 26 K CA 0.041 56.325 56.287 -0.006 0.000 0.999 26 K CB -0.040 32.460 32.500 -0.000 0.000 0.941 26 K HN 0.722 nan 8.250 nan 0.000 0.474 27 T N 0.654 115.200 114.554 -0.013 0.000 2.849 27 T HA 0.366 4.716 4.350 0.000 0.000 0.284 27 T C 0.124 174.815 174.700 -0.015 0.000 1.004 27 T CA -0.666 61.419 62.100 -0.025 0.000 1.021 27 T CB 1.407 70.260 68.868 -0.025 0.000 1.013 27 T HN 0.343 nan 8.240 nan 0.000 0.527 28 K N 0.684 121.067 120.400 -0.029 0.000 2.328 28 K HA 0.561 4.881 4.320 0.000 0.000 0.246 28 K C -0.772 175.822 176.600 -0.010 0.000 0.955 28 K CA -1.114 55.166 56.287 -0.012 0.000 0.817 28 K CB 2.408 34.898 32.500 -0.016 0.000 1.208 28 K HN 0.446 nan 8.250 nan 0.000 0.432 29 V N 2.210 122.138 119.914 0.024 0.000 2.617 29 V HA -0.091 4.029 4.120 0.000 0.000 0.304 29 V C 1.325 177.405 176.094 -0.023 0.000 1.040 29 V CA 0.580 62.908 62.300 0.046 0.000 1.149 29 V CB 0.803 32.690 31.823 0.108 0.000 0.914 29 V HN 1.045 nan 8.190 nan 0.000 0.487 30 A N 4.072 126.840 122.820 -0.086 0.000 2.014 30 A HA -0.008 4.312 4.320 0.000 0.000 0.218 30 A C 0.964 178.368 177.584 -0.300 0.000 1.163 30 A CA 0.664 52.585 52.037 -0.193 0.000 0.652 30 A CB -0.377 18.541 19.000 -0.137 0.000 0.808 30 A HN 0.884 nan 8.150 nan 0.000 0.449 31 H N 0.462 119.438 119.070 -0.157 0.000 2.525 31 H HA 0.364 4.920 4.556 0.000 0.000 0.339 31 H C -2.311 172.915 175.328 -0.170 0.000 1.109 31 H CA -1.800 54.088 56.048 -0.268 0.000 1.352 31 H CB 0.220 29.560 29.762 -0.703 0.000 1.461 31 H HN 0.199 nan 8.280 nan 0.000 0.533 32 P HA 0.118 nan 4.420 nan 0.000 0.274 32 P C -2.082 175.245 177.300 0.045 0.000 1.231 32 P CA -1.120 61.994 63.100 0.023 0.000 0.790 32 P CB -0.115 31.600 31.700 0.025 0.000 0.951 33 P HA 0.163 nan 4.420 nan 0.000 0.272 33 P C -0.184 177.196 177.300 0.133 0.000 1.240 33 P CA -0.492 62.670 63.100 0.103 0.000 0.791 33 P CB 0.704 32.467 31.700 0.105 0.000 0.978 34 R N 0.994 121.575 120.500 0.136 0.000 2.538 34 R HA 0.102 4.442 4.340 0.000 0.000 0.282 34 R C -0.911 175.509 176.300 0.200 0.000 1.009 34 R CA 0.021 56.209 56.100 0.146 0.000 1.063 34 R CB -0.266 30.098 30.300 0.107 0.000 0.945 34 R HN 0.443 nan 8.270 nan 0.000 0.414 35 F N 2.690 122.674 119.950 0.056 0.000 2.522 35 F HA 0.413 4.940 4.527 0.000 0.000 0.324 35 F C -0.745 175.085 175.800 0.049 0.000 1.077 35 F CA -0.378 57.655 58.000 0.055 0.000 0.944 35 F CB 2.071 41.101 39.000 0.049 0.000 1.175 35 F HN 0.484 nan 8.300 nan 0.000 0.468 36 S N 5.877 121.019 115.700 -0.930 0.000 2.521 36 S HA 0.494 4.964 4.470 0.000 0.000 0.295 36 S C -2.070 171.934 174.600 -0.993 0.000 1.098 36 S CA -1.763 56.041 58.200 -0.660 0.000 0.999 36 S CB 1.758 64.755 63.200 -0.339 0.000 1.034 36 S HN 0.509 nan 8.310 nan 0.000 0.483 37 P HA -0.035 nan 4.420 nan 0.000 0.222 37 P C 0.639 177.850 177.300 -0.148 0.000 1.147 37 P CA 0.978 63.993 63.100 -0.142 0.000 0.790 37 P CB 0.200 31.911 31.700 0.019 0.000 0.780 38 E N -0.357 119.736 120.200 -0.178 0.000 2.208 38 E HA -0.105 4.246 4.350 0.000 0.000 0.193 38 E C 0.403 176.904 176.600 -0.166 0.000 0.988 38 E CA 0.280 56.598 56.400 -0.137 0.000 0.828 38 E CB -0.723 28.907 29.700 -0.117 0.000 0.763 38 E HN 0.071 nan 8.360 nan 0.000 0.478 39 D N -0.089 120.158 120.400 -0.255 0.000 2.829 39 D HA -0.146 4.495 4.640 0.000 0.000 0.219 39 D C -1.633 174.581 176.300 -0.142 0.000 1.239 39 D CA 0.345 54.218 54.000 -0.211 0.000 0.685 39 D CB 0.062 40.766 40.800 -0.160 0.000 0.950 39 D HN 0.192 nan 8.370 nan 0.000 0.398 40 P HA -0.148 nan 4.420 nan 0.000 0.222 40 P C 0.591 177.560 177.300 -0.552 0.000 1.147 40 P CA 1.170 64.010 63.100 -0.434 0.000 0.790 40 P CB -0.039 31.279 31.700 -0.638 0.000 0.780 41 Y N -1.368 118.993 120.300 0.101 0.000 2.696 41 Y HA 0.411 4.961 4.550 0.000 0.000 0.260 41 Y C 2.330 178.353 175.900 0.205 0.000 1.165 41 Y CA -0.260 57.974 58.100 0.223 0.000 1.189 41 Y CB -0.176 38.375 38.460 0.152 0.000 1.180 41 Y HN -0.104 nan 8.280 nan 0.000 0.538 42 G N 0.517 109.425 108.800 0.180 0.000 2.442 42 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 42 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 42 G C 1.510 176.471 174.900 0.102 0.000 1.141 42 G CA 1.128 46.316 45.100 0.148 0.000 0.763 42 G HN 0.493 nan 8.290 nan 0.000 0.554 43 E N -0.449 119.744 120.200 -0.012 0.000 2.085 43 E HA -0.183 4.167 4.350 0.000 0.000 0.194 43 E C 2.068 178.551 176.600 -0.196 0.000 0.994 43 E CA 1.046 57.330 56.400 -0.194 0.000 0.801 43 E CB -0.218 29.215 29.700 -0.445 0.000 0.743 43 E HN 0.662 nan 8.360 nan 0.000 0.453 44 Y N -0.126 120.262 120.300 0.147 0.000 2.365 44 Y HA 0.035 4.585 4.550 0.000 0.000 0.293 44 Y C 2.576 178.593 175.900 0.195 0.000 1.119 44 Y CA 0.917 59.109 58.100 0.153 0.000 1.203 44 Y CB -0.158 38.389 38.460 0.146 0.000 1.026 44 Y HN -0.043 nan 8.280 nan 0.000 0.549 45 R N 0.907 121.619 120.500 0.354 0.000 2.092 45 R HA -0.121 4.219 4.340 0.000 0.000 0.231 45 R C 2.111 178.658 176.300 0.412 0.000 1.119 45 R CA 1.270 57.615 56.100 0.408 0.000 0.970 45 R CB -0.080 30.431 30.300 0.351 0.000 0.864 45 R HN 0.262 nan 8.270 nan 0.000 0.440 46 R N -0.319 120.319 120.500 0.231 0.000 2.115 46 R HA -0.085 4.255 4.340 0.000 0.000 0.230 46 R C 2.404 178.763 176.300 0.097 0.000 1.111 46 R CA 1.182 57.358 56.100 0.126 0.000 0.976 46 R CB -0.187 30.152 30.300 0.066 0.000 0.870 46 R HN 0.190 nan 8.270 nan 0.000 0.445 47 R N 0.002 120.581 120.500 0.132 0.000 2.092 47 R HA -0.188 4.152 4.340 0.000 0.000 0.231 47 R C 1.975 178.378 176.300 0.172 0.000 1.119 47 R CA 1.653 57.825 56.100 0.120 0.000 0.970 47 R CB -0.262 30.114 30.300 0.127 0.000 0.864 47 R HN 0.312 nan 8.270 nan 0.000 0.440 48 W N 1.511 122.846 121.300 0.059 0.000 2.379 48 W HA -0.142 4.518 4.660 0.000 0.000 0.307 48 W C 1.862 178.403 176.519 0.037 0.000 1.200 48 W CA 1.482 58.857 57.345 0.050 0.000 1.297 48 W CB -0.233 29.263 29.460 0.059 0.000 1.140 48 W HN -0.075 nan 8.180 nan 0.000 0.507 49 K N 0.285 120.502 120.400 -0.305 0.000 2.057 49 K HA -0.162 4.159 4.320 0.000 0.000 0.207 49 K C 2.321 178.723 176.600 -0.330 0.000 1.049 49 K CA 1.620 57.556 56.287 -0.586 0.000 0.931 49 K CB -0.242 32.069 32.500 -0.316 0.000 0.714 49 K HN 0.092 nan 8.250 nan 0.000 0.440 50 R N 0.323 120.729 120.500 -0.157 0.000 2.096 50 R HA -0.160 4.181 4.340 0.000 0.000 0.235 50 R C 2.273 178.511 176.300 -0.104 0.000 1.127 50 R CA 1.690 57.729 56.100 -0.102 0.000 0.968 50 R CB -0.136 30.137 30.300 -0.045 0.000 0.861 50 R HN 0.368 nan 8.270 nan 0.000 0.440 51 E N 0.314 120.455 120.200 -0.098 0.000 2.106 51 E HA -0.137 4.214 4.350 0.000 0.000 0.192 51 E C 1.870 178.401 176.600 -0.114 0.000 0.984 51 E CA 0.951 57.309 56.400 -0.069 0.000 0.806 51 E CB 0.246 29.942 29.700 -0.008 0.000 0.750 51 E HN 0.079 nan 8.360 nan 0.000 0.458 52 V N 1.107 120.881 119.914 -0.232 0.000 2.307 52 V HA -0.247 3.873 4.120 0.000 0.000 0.245 52 V C 2.338 178.325 176.094 -0.178 0.000 1.045 52 V CA 1.445 63.596 62.300 -0.247 0.000 1.024 52 V CB -0.335 31.199 31.823 -0.481 0.000 0.651 52 V HN 0.342 nan 8.190 nan 0.000 0.449 53 L N -0.035 121.075 121.223 -0.189 0.000 2.240 53 L HA 0.197 4.537 4.340 0.000 0.000 0.211 53 L C 1.729 178.546 176.870 -0.087 0.000 1.106 53 L CA 1.088 55.850 54.840 -0.131 0.000 0.793 53 L CB -0.437 41.543 42.059 -0.132 0.000 0.927 53 L HN 0.595 nan 8.230 nan 0.000 0.446 54 G N 0.270 109.022 108.800 -0.080 0.000 2.131 54 G HA2 -0.218 3.742 3.960 0.000 0.000 0.201 54 G HA3 -0.218 3.742 3.960 0.000 0.000 0.201 54 G C 0.197 175.071 174.900 -0.043 0.000 1.000 54 G CA -0.185 44.884 45.100 -0.052 0.000 0.680 54 G HN 0.212 nan 8.290 nan 0.000 0.514 55 I N 0.000 120.540 120.570 -0.050 0.000 0.000 55 I HA 0.000 4.170 4.170 0.000 0.000 0.000 55 I CA 0.000 61.277 61.300 -0.038 0.000 0.000 55 I CB 0.000 37.975 38.000 -0.042 0.000 0.000 55 I HN 0.000 nan 8.210 nan 0.000 0.000