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 3bhp_1_A DATA FIRST_RESID 2 DATA SEQUENCE ISNAKIARIN ELAAKAKAGV ITEEEKAEQQ KLRQEYLKGF RSSXKNTLKS DATA SEQUENCE V 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.125 176.117 0.014 0.000 1.063 2 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 2 I CB 0.000 38.014 38.000 0.023 0.000 1.214 3 S N 1.596 117.310 115.700 0.024 0.000 2.560 3 S HA 0.129 4.599 4.470 0.001 0.000 0.276 3 S C 0.581 175.208 174.600 0.044 0.000 1.350 3 S CA 0.204 58.421 58.200 0.028 0.000 1.024 3 S CB 0.450 63.665 63.200 0.024 0.000 0.864 3 S HN 0.756 nan 8.310 nan 0.000 0.536 4 N N 1.833 120.555 118.700 0.037 0.000 2.188 4 N HA -0.074 4.667 4.740 0.001 0.000 0.184 4 N C 2.017 177.551 175.510 0.040 0.000 1.018 4 N CA 1.438 54.513 53.050 0.042 0.000 0.858 4 N CB -1.151 37.355 38.487 0.031 0.000 0.989 4 N HN 0.825 nan 8.380 nan 0.000 0.426 5 A N 1.596 124.435 122.820 0.032 0.000 1.902 5 A HA -0.129 4.191 4.320 0.001 0.000 0.217 5 A C 2.157 179.761 177.584 0.034 0.000 1.181 5 A CA 1.334 53.388 52.037 0.028 0.000 0.623 5 A CB -0.318 18.695 19.000 0.022 0.000 0.818 5 A HN 0.227 nan 8.150 nan 0.000 0.443 6 K N -0.628 119.799 120.400 0.045 0.000 2.155 6 K HA 0.077 4.397 4.320 0.001 0.000 0.203 6 K C 1.699 178.342 176.600 0.071 0.000 1.052 6 K CA 1.081 57.401 56.287 0.056 0.000 0.948 6 K CB -0.243 32.297 32.500 0.067 0.000 0.728 6 K HN 0.532 nan 8.250 nan 0.000 0.448 7 I N 0.884 121.506 120.570 0.087 0.000 2.315 7 I HA -0.238 3.932 4.170 0.001 0.000 0.248 7 I C 2.427 178.568 176.117 0.041 0.000 1.117 7 I CA 0.873 62.229 61.300 0.094 0.000 1.404 7 I CB -0.291 37.780 38.000 0.119 0.000 1.071 7 I HN 0.120 nan 8.210 nan 0.000 0.419 8 A N 0.717 123.558 122.820 0.035 0.000 1.933 8 A HA -0.238 4.082 4.320 0.001 0.000 0.218 8 A C 2.322 179.912 177.584 0.010 0.000 1.175 8 A CA 1.707 53.755 52.037 0.018 0.000 0.628 8 A CB -0.449 18.562 19.000 0.018 0.000 0.814 8 A HN 0.267 nan 8.150 nan 0.000 0.444 9 R N 0.258 120.767 120.500 0.015 0.000 2.073 9 R HA 0.061 4.401 4.340 0.001 0.000 0.229 9 R C 1.746 178.045 176.300 -0.002 0.000 1.120 9 R CA 1.529 57.634 56.100 0.008 0.000 0.967 9 R CB -0.776 29.532 30.300 0.014 0.000 0.862 9 R HN 0.545 nan 8.270 nan 0.000 0.436 10 I N 0.910 121.477 120.570 -0.004 0.000 2.163 10 I HA -0.332 3.838 4.170 0.001 0.000 0.243 10 I C 1.486 177.577 176.117 -0.044 0.000 1.085 10 I CA 1.458 62.739 61.300 -0.032 0.000 1.347 10 I CB -0.418 37.546 38.000 -0.059 0.000 1.044 10 I HN 0.248 nan 8.210 nan 0.000 0.408 11 N N 0.754 119.433 118.700 -0.035 0.000 2.120 11 N HA -0.171 4.569 4.740 0.001 0.000 0.188 11 N C 1.697 177.192 175.510 -0.025 0.000 1.024 11 N CA 1.259 54.288 53.050 -0.035 0.000 0.852 11 N CB -0.292 38.181 38.487 -0.024 0.000 1.003 11 N HN 0.468 nan 8.380 nan 0.000 0.424 12 E N 0.715 120.905 120.200 -0.016 0.000 2.051 12 E HA -0.083 4.268 4.350 0.001 0.000 0.192 12 E C 2.011 178.602 176.600 -0.015 0.000 0.991 12 E CA 0.677 57.070 56.400 -0.012 0.000 0.799 12 E CB -0.124 29.572 29.700 -0.006 0.000 0.748 12 E HN 0.311 nan 8.360 nan 0.000 0.449 13 L N 0.459 121.671 121.223 -0.017 0.000 2.156 13 L HA -0.087 4.254 4.340 0.001 0.000 0.208 13 L C 2.582 179.437 176.870 -0.025 0.000 1.095 13 L CA 0.654 55.483 54.840 -0.018 0.000 0.770 13 L CB -0.453 41.596 42.059 -0.017 0.000 0.914 13 L HN 0.132 nan 8.230 nan 0.000 0.439 14 A N 0.351 123.151 122.820 -0.033 0.000 1.933 14 A HA -0.153 4.167 4.320 0.001 0.000 0.218 14 A C 2.547 180.113 177.584 -0.031 0.000 1.175 14 A CA 1.698 53.711 52.037 -0.040 0.000 0.628 14 A CB -0.554 18.413 19.000 -0.054 0.000 0.814 14 A HN 0.387 nan 8.150 nan 0.000 0.444 15 A N -0.158 122.647 122.820 -0.026 0.000 1.898 15 A HA -0.131 4.189 4.320 0.001 0.000 0.216 15 A C 2.102 179.676 177.584 -0.017 0.000 1.181 15 A CA 1.680 53.705 52.037 -0.020 0.000 0.620 15 A CB -0.386 18.604 19.000 -0.017 0.000 0.819 15 A HN 0.535 nan 8.150 nan 0.000 0.442 16 K N -0.234 120.157 120.400 -0.016 0.000 2.097 16 K HA -0.035 4.285 4.320 0.001 0.000 0.205 16 K C 2.310 178.902 176.600 -0.014 0.000 1.050 16 K CA 1.004 57.283 56.287 -0.013 0.000 0.938 16 K CB -0.310 32.184 32.500 -0.011 0.000 0.718 16 K HN 0.439 nan 8.250 nan 0.000 0.442 17 A N 2.115 124.924 122.820 -0.017 0.000 1.877 17 A HA -0.222 4.098 4.320 0.001 0.000 0.216 17 A C 2.091 179.664 177.584 -0.017 0.000 1.186 17 A CA 1.736 53.762 52.037 -0.018 0.000 0.620 17 A CB -0.406 18.581 19.000 -0.022 0.000 0.822 17 A HN 0.233 nan 8.150 nan 0.000 0.443 18 K N -0.351 120.037 120.400 -0.019 0.000 2.147 18 K HA -0.039 4.282 4.320 0.001 0.000 0.205 18 K C 1.822 178.414 176.600 -0.014 0.000 1.049 18 K CA 1.162 57.438 56.287 -0.017 0.000 0.936 18 K CB -0.269 32.220 32.500 -0.019 0.000 0.722 18 K HN 0.371 nan 8.250 nan 0.000 0.446 19 A N 0.200 123.012 122.820 -0.013 0.000 2.206 19 A HA 0.166 4.486 4.320 0.001 0.000 0.211 19 A C 1.299 178.877 177.584 -0.009 0.000 1.158 19 A CA 0.829 52.860 52.037 -0.010 0.000 0.761 19 A CB -0.443 18.552 19.000 -0.010 0.000 0.801 19 A HN 0.545 nan 8.150 nan 0.000 0.473 20 G N -1.127 107.667 108.800 -0.010 0.000 2.176 20 G HA2 -0.227 3.734 3.960 0.001 0.000 0.252 20 G HA3 -0.227 3.734 3.960 0.001 0.000 0.252 20 G C 0.779 175.674 174.900 -0.008 0.000 1.024 20 G CA 0.960 46.055 45.100 -0.009 0.000 0.755 20 G HN 1.618 nan 8.290 nan 0.000 0.507 21 V N -2.463 117.446 119.914 -0.008 0.000 3.477 21 V HA 0.557 4.677 4.120 0.001 0.000 0.297 21 V C 1.309 177.399 176.094 -0.007 0.000 1.433 21 V CA 0.107 62.403 62.300 -0.007 0.000 1.052 21 V CB 0.119 31.938 31.823 -0.006 0.000 0.895 21 V HN 0.518 nan 8.190 nan 0.000 0.438 22 I N 3.667 124.232 120.570 -0.008 0.000 2.710 22 I HA 0.237 4.407 4.170 0.001 0.000 0.286 22 I C 1.122 177.235 176.117 -0.006 0.000 1.181 22 I CA 0.670 61.966 61.300 -0.008 0.000 1.430 22 I CB 1.207 39.201 38.000 -0.010 0.000 1.367 22 I HN 0.599 nan 8.210 nan 0.000 0.577 23 T N 3.282 117.833 114.554 -0.005 0.000 2.847 23 T HA 0.221 4.571 4.350 0.001 0.000 0.279 23 T C 0.991 175.688 174.700 -0.004 0.000 0.984 23 T CA -0.645 61.452 62.100 -0.004 0.000 0.988 23 T CB 1.273 70.140 68.868 -0.003 0.000 1.040 23 T HN 0.591 nan 8.240 nan 0.000 0.528 24 E N 0.439 120.637 120.200 -0.003 0.000 2.110 24 E HA -0.111 4.240 4.350 0.001 0.000 0.193 24 E C 2.091 178.690 176.600 -0.002 0.000 0.988 24 E CA 1.007 57.406 56.400 -0.003 0.000 0.804 24 E CB -0.090 29.609 29.700 -0.002 0.000 0.745 24 E HN 0.661 nan 8.360 nan 0.000 0.458 25 E N 0.821 121.020 120.200 -0.001 0.000 2.106 25 E HA -0.143 4.207 4.350 0.001 0.000 0.192 25 E C 1.921 178.521 176.600 -0.001 0.000 0.984 25 E CA 0.699 57.099 56.400 -0.000 0.000 0.806 25 E CB -0.119 29.581 29.700 0.000 0.000 0.750 25 E HN 0.461 nan 8.360 nan 0.000 0.458 26 E N 0.781 120.980 120.200 -0.002 0.000 2.152 26 E HA -0.093 4.258 4.350 0.001 0.000 0.192 26 E C 2.012 178.609 176.600 -0.004 0.000 0.983 26 E CA 0.620 57.019 56.400 -0.003 0.000 0.818 26 E CB 0.018 29.715 29.700 -0.004 0.000 0.758 26 E HN 0.159 nan 8.360 nan 0.000 0.467 27 K N 0.706 121.103 120.400 -0.005 0.000 2.057 27 K HA -0.108 4.213 4.320 0.001 0.000 0.207 27 K C 2.208 178.806 176.600 -0.004 0.000 1.049 27 K CA 1.129 57.412 56.287 -0.006 0.000 0.931 27 K CB -0.115 32.381 32.500 -0.006 0.000 0.714 27 K HN 0.036 nan 8.250 nan 0.000 0.440 28 A N 1.475 124.294 122.820 -0.002 0.000 1.898 28 A HA -0.219 4.101 4.320 0.001 0.000 0.216 28 A C 2.078 179.664 177.584 0.003 0.000 1.181 28 A CA 1.516 53.553 52.037 0.001 0.000 0.620 28 A CB -0.416 18.585 19.000 0.002 0.000 0.819 28 A HN 0.367 nan 8.150 nan 0.000 0.442 29 E N -0.770 119.431 120.200 0.003 0.000 2.051 29 E HA -0.303 4.048 4.350 0.001 0.000 0.192 29 E C 2.202 178.805 176.600 0.005 0.000 0.991 29 E CA 1.604 58.007 56.400 0.005 0.000 0.799 29 E CB -0.113 29.590 29.700 0.004 0.000 0.748 29 E HN 0.624 nan 8.360 nan 0.000 0.449 30 Q N 0.248 120.047 119.800 -0.001 0.000 2.084 30 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 30 Q C 2.129 178.128 176.000 -0.003 0.000 0.978 30 Q CA 1.638 57.438 55.803 -0.006 0.000 0.844 30 Q CB -0.053 28.676 28.738 -0.015 0.000 0.898 30 Q HN 0.208 nan 8.270 nan 0.000 0.426 31 Q N 0.316 120.116 119.800 -0.001 0.000 2.084 31 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 31 Q C 1.971 177.980 176.000 0.014 0.000 0.978 31 Q CA 1.537 57.342 55.803 0.003 0.000 0.844 31 Q CB -0.154 28.586 28.738 0.002 0.000 0.898 31 Q HN 0.449 nan 8.270 nan 0.000 0.426 32 K N 0.243 120.652 120.400 0.015 0.000 2.057 32 K HA -0.073 4.247 4.320 0.001 0.000 0.207 32 K C 2.280 178.901 176.600 0.035 0.000 1.049 32 K CA 0.854 57.155 56.287 0.023 0.000 0.931 32 K CB -0.146 32.366 32.500 0.019 0.000 0.714 32 K HN 0.148 nan 8.250 nan 0.000 0.440 33 L N 0.358 121.602 121.223 0.034 0.000 2.093 33 L HA -0.152 4.188 4.340 0.001 0.000 0.208 33 L C 2.428 179.347 176.870 0.082 0.000 1.085 33 L CA 1.151 56.024 54.840 0.055 0.000 0.755 33 L CB -0.317 41.767 42.059 0.041 0.000 0.904 33 L HN 0.131 nan 8.230 nan 0.000 0.435 34 R N -0.609 119.920 120.500 0.048 0.000 2.120 34 R HA -0.139 4.201 4.340 0.001 0.000 0.234 34 R C 2.353 178.710 176.300 0.094 0.000 1.123 34 R CA 0.865 56.995 56.100 0.049 0.000 0.975 34 R CB -0.098 30.200 30.300 -0.004 0.000 0.866 34 R HN 0.378 nan 8.270 nan 0.000 0.446 35 Q N 0.465 120.307 119.800 0.071 0.000 2.137 35 Q HA -0.109 4.231 4.340 0.001 0.000 0.198 35 Q C 1.752 177.803 176.000 0.084 0.000 0.960 35 Q CA 1.302 57.145 55.803 0.068 0.000 0.847 35 Q CB 0.113 28.878 28.738 0.044 0.000 0.915 35 Q HN 0.464 nan 8.270 nan 0.000 0.448 36 E N -0.365 119.887 120.200 0.086 0.000 2.106 36 E HA -0.186 4.165 4.350 0.001 0.000 0.192 36 E C 1.721 178.380 176.600 0.098 0.000 0.984 36 E CA 0.739 57.185 56.400 0.077 0.000 0.806 36 E CB -0.124 29.617 29.700 0.068 0.000 0.750 36 E HN 0.294 nan 8.360 nan 0.000 0.458 37 Y N 1.204 121.523 120.300 0.031 0.000 2.163 37 Y HA -0.174 4.376 4.550 0.000 0.000 0.288 37 Y C 1.942 177.891 175.900 0.081 0.000 1.136 37 Y CA 1.339 59.466 58.100 0.045 0.000 1.147 37 Y CB -0.069 38.400 38.460 0.014 0.000 0.987 37 Y HN -0.058 nan 8.280 nan 0.000 0.509 38 L N 0.278 121.647 121.223 0.244 0.000 2.131 38 L HA -0.227 4.113 4.340 0.001 0.000 0.210 38 L C 2.558 179.513 176.870 0.143 0.000 1.092 38 L CA 1.739 56.694 54.840 0.192 0.000 0.759 38 L CB -0.519 41.622 42.059 0.137 0.000 0.903 38 L HN 0.171 nan 8.230 nan 0.000 0.435 39 K N 0.368 120.819 120.400 0.084 0.000 2.025 39 K HA -0.124 4.196 4.320 0.001 0.000 0.207 39 K C 2.033 178.643 176.600 0.016 0.000 1.049 39 K CA 1.384 57.699 56.287 0.048 0.000 0.933 39 K CB -0.279 32.240 32.500 0.032 0.000 0.714 39 K HN 0.297 nan 8.250 nan 0.000 0.438 40 G N 0.017 108.804 108.800 -0.022 0.000 2.471 40 G HA2 -0.225 3.736 3.960 0.001 0.000 0.219 40 G HA3 -0.225 3.736 3.960 0.001 0.000 0.219 40 G C 1.244 176.092 174.900 -0.086 0.000 1.125 40 G CA 0.250 45.304 45.100 -0.076 0.000 0.775 40 G HN 0.372 nan 8.290 nan 0.000 0.548 41 F N 1.098 120.925 119.950 -0.206 0.000 2.187 41 F HA 0.181 4.708 4.527 0.000 0.000 0.295 41 F C 2.848 178.603 175.800 -0.074 0.000 1.091 41 F CA 0.852 58.753 58.000 -0.165 0.000 1.308 41 F CB 0.100 39.020 39.000 -0.133 0.000 1.030 41 F HN -0.052 nan 8.300 nan 0.000 0.487 42 R N -0.591 119.946 120.500 0.061 0.000 2.096 42 R HA -0.160 4.181 4.340 0.001 0.000 0.235 42 R C 2.528 178.768 176.300 -0.100 0.000 1.127 42 R CA 1.380 57.475 56.100 -0.007 0.000 0.968 42 R CB -0.858 29.476 30.300 0.057 0.000 0.861 42 R HN 0.278 nan 8.270 nan 0.000 0.440 43 S N 0.515 116.163 115.700 -0.088 0.000 2.368 43 S HA -0.061 4.409 4.470 0.001 0.000 0.225 43 S C 0.973 175.490 174.600 -0.139 0.000 1.030 43 S CA 0.833 58.978 58.200 -0.091 0.000 0.999 43 S CB 0.018 63.178 63.200 -0.068 0.000 0.844 43 S HN 0.191 nan 8.310 nan 0.000 0.459 47 N N 0.460 119.108 118.700 -0.087 0.000 2.353 47 N HA -0.056 4.684 4.740 0.001 0.000 0.185 47 N C 1.101 176.569 175.510 -0.070 0.000 1.098 47 N CA 1.243 54.251 53.050 -0.069 0.000 0.872 47 N CB 0.701 39.149 38.487 -0.065 0.000 0.970 47 N HN 0.284 nan 8.380 nan 0.000 0.467 48 T N -1.713 112.787 114.554 -0.090 0.000 3.051 48 T HA 0.166 4.516 4.350 0.001 0.000 0.255 48 T C 1.820 176.486 174.700 -0.057 0.000 1.085 48 T CA -0.235 61.818 62.100 -0.078 0.000 1.109 48 T CB -0.215 68.587 68.868 -0.109 0.000 0.921 48 T HN 0.062 nan 8.240 nan 0.000 0.488 49 L N 0.497 121.685 121.223 -0.058 0.000 2.141 49 L HA 0.126 4.467 4.340 0.001 0.000 0.209 49 L C 1.146 177.999 176.870 -0.029 0.000 1.094 49 L CA 1.084 55.901 54.840 -0.039 0.000 0.763 49 L CB -0.273 41.763 42.059 -0.037 0.000 0.908 49 L HN 0.155 nan 8.230 nan 0.000 0.437 50 K N 0.530 120.911 120.400 -0.032 0.000 2.686 50 K HA 0.068 4.388 4.320 0.001 0.000 0.244 50 K C -0.379 176.208 176.600 -0.021 0.000 1.262 50 K CA -0.094 56.178 56.287 -0.025 0.000 1.199 50 K CB -0.145 32.340 32.500 -0.026 0.000 1.428 50 K HN 0.084 nan 8.250 nan 0.000 0.247 51 S N -0.097 115.592 115.700 -0.018 0.000 2.567 51 S HA 0.293 4.764 4.470 0.001 0.000 0.270 51 S C -1.156 173.438 174.600 -0.010 0.000 1.152 51 S CA -0.869 57.322 58.200 -0.014 0.000 0.835 51 S CB 1.495 64.686 63.200 -0.016 0.000 1.115 51 S HN 0.101 nan 8.310 nan 0.000 0.459 52 V N 0.000 119.910 119.914 -0.007 0.000 2.409 52 V HA 0.000 4.120 4.120 0.001 0.000 0.244 52 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 52 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 52 V HN 0.000 nan 8.190 nan 0.000 0.556