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 1ojh_1_B DATA FIRST_RESID 5 DATA SEQUENCE IELSLEQQFS IRSFATQVQN XSHDQAKDFL VKLYEQXVVR EATYQELLKH 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.112 176.117 -0.008 0.000 1.063 5 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 5 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 6 E N 1.893 122.089 120.200 -0.008 0.000 2.223 6 E HA 0.718 5.067 4.350 -0.000 0.000 0.282 6 E C -0.420 176.178 176.600 -0.003 0.000 1.046 6 E CA -0.324 56.074 56.400 -0.003 0.000 0.857 6 E CB 0.575 30.274 29.700 -0.002 0.000 1.055 6 E HN 0.840 nan 8.360 nan 0.000 0.409 7 L N 2.207 123.432 121.223 0.003 0.000 2.357 7 L HA 0.450 4.790 4.340 -0.000 0.000 0.273 7 L C 1.251 178.127 176.870 0.010 0.000 1.080 7 L CA -0.831 54.012 54.840 0.006 0.000 0.803 7 L CB 1.782 43.849 42.059 0.013 0.000 1.174 7 L HN 0.774 nan 8.230 nan 0.000 0.443 8 S N 1.717 117.421 115.700 0.008 0.000 2.624 8 S HA 0.206 4.676 4.470 -0.000 0.000 0.263 8 S C 1.131 175.746 174.600 0.024 0.000 1.287 8 S CA -0.818 57.387 58.200 0.009 0.000 0.990 8 S CB 0.964 64.162 63.200 -0.003 0.000 0.950 8 S HN 0.502 nan 8.310 nan 0.000 0.561 9 L N 0.870 122.109 121.223 0.027 0.000 2.083 9 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 9 L C 2.556 179.471 176.870 0.074 0.000 1.083 9 L CA 1.909 56.782 54.840 0.054 0.000 0.752 9 L CB -1.828 40.262 42.059 0.051 0.000 0.899 9 L HN 0.789 nan 8.230 nan 0.000 0.433 10 E N -0.372 119.834 120.200 0.008 0.000 2.051 10 E HA -0.226 4.123 4.350 -0.000 0.000 0.192 10 E C 2.189 178.793 176.600 0.005 0.000 0.991 10 E CA 1.016 57.377 56.400 -0.064 0.000 0.799 10 E CB -0.191 29.438 29.700 -0.120 0.000 0.748 10 E HN 0.474 nan 8.360 nan 0.000 0.449 11 Q N 0.447 120.258 119.800 0.019 0.000 2.112 11 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 11 Q C 2.279 178.330 176.000 0.085 0.000 0.987 11 Q CA 1.704 57.530 55.803 0.039 0.000 0.858 11 Q CB -0.136 28.612 28.738 0.018 0.000 0.905 11 Q HN 0.386 nan 8.270 nan 0.000 0.420 12 Q N -0.299 119.558 119.800 0.096 0.000 2.079 12 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 12 Q C 1.843 177.947 176.000 0.173 0.000 0.974 12 Q CA 1.251 57.119 55.803 0.108 0.000 0.840 12 Q CB -0.237 28.550 28.738 0.082 0.000 0.898 12 Q HN 0.416 nan 8.270 nan 0.000 0.430 13 F N 0.759 120.721 119.950 0.020 0.000 2.126 13 F HA -0.291 4.235 4.527 -0.000 0.000 0.299 13 F C 2.488 178.311 175.800 0.038 0.000 1.096 13 F CA 1.277 59.293 58.000 0.026 0.000 1.255 13 F CB -0.082 38.930 39.000 0.021 0.000 0.997 13 F HN 0.028 nan 8.300 nan 0.000 0.479 14 S N 0.714 116.688 115.700 0.457 0.000 2.382 14 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 14 S C 1.894 176.628 174.600 0.223 0.000 1.027 14 S CA 1.625 60.025 58.200 0.334 0.000 0.991 14 S CB -0.552 62.743 63.200 0.159 0.000 0.823 14 S HN 0.488 nan 8.310 nan 0.000 0.469 15 I N 1.013 121.680 120.570 0.162 0.000 2.193 15 I HA -0.103 4.067 4.170 -0.000 0.000 0.240 15 I C 2.817 179.025 176.117 0.152 0.000 1.084 15 I CA 0.851 62.237 61.300 0.143 0.000 1.365 15 I CB -0.317 37.737 38.000 0.091 0.000 1.064 15 I HN 0.165 nan 8.210 nan 0.000 0.410 16 R N 0.366 120.920 120.500 0.091 0.000 2.091 16 R HA -0.157 4.182 4.340 -0.000 0.000 0.238 16 R C 2.491 178.788 176.300 -0.005 0.000 1.136 16 R CA 1.703 57.817 56.100 0.024 0.000 0.959 16 R CB -1.149 29.135 30.300 -0.025 0.000 0.856 16 R HN 0.350 nan 8.270 nan 0.000 0.437 17 S N 0.327 116.025 115.700 -0.003 0.000 2.355 17 S HA -0.131 4.338 4.470 -0.000 0.000 0.222 17 S C 1.856 176.494 174.600 0.064 0.000 1.031 17 S CA 0.773 58.960 58.200 -0.020 0.000 0.993 17 S CB -0.355 62.836 63.200 -0.014 0.000 0.859 17 S HN 0.298 nan 8.310 nan 0.000 0.453 18 F N 2.702 122.645 119.950 -0.011 0.000 2.087 18 F HA -0.168 4.358 4.527 -0.001 0.000 0.299 18 F C 2.393 178.148 175.800 -0.075 0.000 1.100 18 F CA 1.541 59.516 58.000 -0.041 0.000 1.226 18 F CB -1.058 37.929 39.000 -0.022 0.000 0.983 18 F HN 0.299 nan 8.300 nan 0.000 0.479 19 A N -0.422 122.386 122.820 -0.020 0.000 1.940 19 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 19 A C 2.242 179.716 177.584 -0.183 0.000 1.176 19 A CA 2.596 54.556 52.037 -0.128 0.000 0.631 19 A CB -1.609 17.381 19.000 -0.016 0.000 0.814 19 A HN 0.560 nan 8.150 nan 0.000 0.446 20 T N -2.847 111.626 114.554 -0.135 0.000 2.821 20 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 20 T C 1.813 176.414 174.700 -0.164 0.000 1.046 20 T CA 1.354 63.377 62.100 -0.128 0.000 1.139 20 T CB -0.309 68.501 68.868 -0.098 0.000 0.871 20 T HN 0.417 nan 8.240 nan 0.000 0.454 21 Q N 0.629 120.302 119.800 -0.212 0.000 2.230 21 Q HA 0.079 4.419 4.340 -0.000 0.000 0.202 21 Q C 2.652 178.452 176.000 -0.333 0.000 0.963 21 Q CA 0.726 56.389 55.803 -0.234 0.000 0.866 21 Q CB -0.588 28.026 28.738 -0.208 0.000 0.931 21 Q HN 0.498 nan 8.270 nan 0.000 0.452 22 V N 1.302 120.921 119.914 -0.492 0.000 2.490 22 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 22 V C 2.162 178.101 176.094 -0.259 0.000 1.061 22 V CA 1.380 63.393 62.300 -0.478 0.000 1.064 22 V CB -0.351 31.124 31.823 -0.581 0.000 0.670 22 V HN 0.270 nan 8.190 nan 0.000 0.461 23 Q N -0.016 119.663 119.800 -0.202 0.000 2.364 23 Q HA -0.007 4.333 4.340 -0.000 0.000 0.207 23 Q C 1.004 176.942 176.000 -0.104 0.000 0.970 23 Q CA 0.593 56.317 55.803 -0.131 0.000 0.888 23 Q CB -0.420 28.254 28.738 -0.106 0.000 0.951 23 Q HN 0.646 nan 8.270 nan 0.000 0.469 27 H N 0.435 119.504 119.070 -0.002 0.000 2.293 27 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 27 H C 1.116 176.454 175.328 0.016 0.000 1.082 27 H CA 2.091 58.141 56.048 0.004 0.000 1.308 27 H CB -0.172 29.591 29.762 0.002 0.000 1.375 27 H HN 0.649 nan 8.280 nan 0.000 0.495 28 D N 0.301 120.736 120.400 0.059 0.000 2.123 28 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 28 D C 2.307 178.635 176.300 0.047 0.000 0.992 28 D CA 1.131 55.124 54.000 -0.012 0.000 0.833 28 D CB -0.289 40.501 40.800 -0.016 0.000 0.954 28 D HN 0.556 nan 8.370 nan 0.000 0.455 29 Q N 0.078 119.922 119.800 0.073 0.000 2.084 29 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 29 Q C 2.191 178.279 176.000 0.146 0.000 0.978 29 Q CA 1.439 57.304 55.803 0.103 0.000 0.844 29 Q CB -0.108 28.681 28.738 0.085 0.000 0.898 29 Q HN 0.233 nan 8.270 nan 0.000 0.426 30 A N 1.323 124.213 122.820 0.117 0.000 1.930 30 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 30 A C 1.899 179.581 177.584 0.164 0.000 1.175 30 A CA 1.309 53.417 52.037 0.118 0.000 0.627 30 A CB -0.217 18.828 19.000 0.075 0.000 0.815 30 A HN 0.158 nan 8.150 nan 0.000 0.443 31 K N -0.354 120.129 120.400 0.139 0.000 2.025 31 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 31 K C 1.522 178.186 176.600 0.107 0.000 1.049 31 K CA 1.459 57.810 56.287 0.105 0.000 0.933 31 K CB -0.269 32.253 32.500 0.036 0.000 0.714 31 K HN 0.370 nan 8.250 nan 0.000 0.438 32 D N 0.491 120.952 120.400 0.102 0.000 2.117 32 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 32 D C 1.692 178.066 176.300 0.124 0.000 0.987 32 D CA 0.937 54.989 54.000 0.087 0.000 0.829 32 D CB -0.294 40.545 40.800 0.064 0.000 0.961 32 D HN 0.032 nan 8.370 nan 0.000 0.460 33 F N 1.119 121.110 119.950 0.069 0.000 2.134 33 F HA -0.114 4.413 4.527 0.000 0.000 0.299 33 F C 2.269 178.140 175.800 0.118 0.000 1.097 33 F CA 0.896 58.956 58.000 0.100 0.000 1.264 33 F CB -0.361 38.711 39.000 0.121 0.000 1.001 33 F HN -0.098 nan 8.300 nan 0.000 0.479 34 L N -0.900 120.543 121.223 0.365 0.000 2.013 34 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 34 L C 2.312 179.300 176.870 0.197 0.000 1.073 34 L CA 1.334 56.335 54.840 0.269 0.000 0.753 34 L CB -0.706 41.456 42.059 0.172 0.000 0.890 34 L HN -0.032 nan 8.230 nan 0.000 0.432 35 V N -0.362 119.631 119.914 0.131 0.000 2.427 35 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 35 V C 2.447 178.605 176.094 0.107 0.000 1.051 35 V CA 1.815 64.179 62.300 0.107 0.000 1.048 35 V CB -0.538 31.320 31.823 0.058 0.000 0.666 35 V HN 0.453 nan 8.190 nan 0.000 0.456 36 K N -0.019 120.403 120.400 0.037 0.000 2.057 36 K HA -0.167 4.152 4.320 -0.000 0.000 0.206 36 K C 2.167 178.747 176.600 -0.033 0.000 1.050 36 K CA 1.408 57.667 56.287 -0.047 0.000 0.935 36 K CB -0.140 32.247 32.500 -0.188 0.000 0.715 36 K HN 0.355 nan 8.250 nan 0.000 0.439 37 L N 0.655 121.893 121.223 0.026 0.000 2.056 37 L HA -0.139 4.200 4.340 -0.000 0.000 0.207 37 L C 2.167 179.104 176.870 0.112 0.000 1.078 37 L CA 1.559 56.450 54.840 0.085 0.000 0.749 37 L CB -0.708 41.507 42.059 0.259 0.000 0.901 37 L HN 0.235 nan 8.230 nan 0.000 0.433 38 Y N 0.612 120.938 120.300 0.044 0.000 2.128 38 Y HA -0.300 4.250 4.550 -0.001 0.000 0.284 38 Y C 2.651 178.560 175.900 0.014 0.000 1.154 38 Y CA 2.290 60.410 58.100 0.034 0.000 1.149 38 Y CB -0.220 38.263 38.460 0.039 0.000 0.976 38 Y HN 0.462 nan 8.280 nan 0.000 0.505 39 E N 0.307 120.550 120.200 0.072 0.000 2.058 39 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 39 E C 0.829 177.380 176.600 -0.083 0.000 0.997 39 E CA 0.876 57.264 56.400 -0.020 0.000 0.801 39 E CB -0.142 29.572 29.700 0.024 0.000 0.746 39 E HN 0.600 nan 8.360 nan 0.000 0.450 43 V N 1.032 120.886 119.914 -0.100 0.000 2.358 43 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 43 V C 2.399 178.457 176.094 -0.059 0.000 1.047 43 V CA 2.894 65.153 62.300 -0.068 0.000 1.035 43 V CB -0.628 31.157 31.823 -0.063 0.000 0.658 43 V HN 0.503 nan 8.190 nan 0.000 0.452 44 R N -0.285 120.184 120.500 -0.052 0.000 2.092 44 R HA -0.151 4.189 4.340 -0.000 0.000 0.231 44 R C 2.353 178.681 176.300 0.048 0.000 1.119 44 R CA 1.476 57.559 56.100 -0.029 0.000 0.970 44 R CB -0.143 30.159 30.300 0.004 0.000 0.864 44 R HN 0.546 nan 8.270 nan 0.000 0.440 45 E N -0.172 120.057 120.200 0.047 0.000 2.077 45 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 45 E C 1.840 178.478 176.600 0.063 0.000 0.989 45 E CA 1.174 57.622 56.400 0.081 0.000 0.800 45 E CB -0.039 29.667 29.700 0.010 0.000 0.746 45 E HN 0.443 nan 8.360 nan 0.000 0.452 46 A N 0.737 123.562 122.820 0.009 0.000 1.933 46 A HA -0.162 4.157 4.320 -0.000 0.000 0.218 46 A C 2.377 179.957 177.584 -0.008 0.000 1.175 46 A CA 1.921 53.958 52.037 -0.000 0.000 0.628 46 A CB -0.782 18.206 19.000 -0.020 0.000 0.814 46 A HN 0.200 nan 8.150 nan 0.000 0.444 47 T N -1.144 113.383 114.554 -0.046 0.000 2.674 47 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 47 T C 1.766 176.399 174.700 -0.111 0.000 1.039 47 T CA 1.793 63.825 62.100 -0.113 0.000 1.150 47 T CB -0.497 68.252 68.868 -0.198 0.000 0.864 47 T HN 0.491 nan 8.240 nan 0.000 0.427 48 Y N 1.936 122.218 120.300 -0.029 0.000 2.165 48 Y HA -0.136 4.414 4.550 -0.000 0.000 0.286 48 Y C 2.892 178.783 175.900 -0.015 0.000 1.155 48 Y CA 0.894 58.980 58.100 -0.024 0.000 1.164 48 Y CB -0.498 37.947 38.460 -0.024 0.000 0.978 48 Y HN 0.156 nan 8.280 nan 0.000 0.513 49 Q N -0.207 119.676 119.800 0.138 0.000 2.124 49 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 49 Q C 2.208 178.246 176.000 0.063 0.000 0.977 49 Q CA 1.553 57.405 55.803 0.082 0.000 0.850 49 Q CB -0.306 28.464 28.738 0.053 0.000 0.901 49 Q HN 0.460 nan 8.270 nan 0.000 0.429 50 E N 0.878 121.104 120.200 0.042 0.000 2.051 50 E HA -0.091 4.258 4.350 -0.000 0.000 0.192 50 E C 2.066 178.692 176.600 0.044 0.000 0.991 50 E CA 0.765 57.186 56.400 0.036 0.000 0.799 50 E CB -0.357 29.345 29.700 0.002 0.000 0.748 50 E HN 0.256 nan 8.360 nan 0.000 0.449 51 L N -0.086 121.146 121.223 0.016 0.000 2.013 51 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 51 L C 2.542 179.455 176.870 0.073 0.000 1.073 51 L CA 1.248 56.096 54.840 0.013 0.000 0.753 51 L CB -0.418 41.649 42.059 0.013 0.000 0.890 51 L HN 0.246 nan 8.230 nan 0.000 0.432 52 L N -0.740 120.536 121.223 0.089 0.000 2.141 52 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 52 L C 2.524 179.439 176.870 0.076 0.000 1.094 52 L CA 1.320 56.208 54.840 0.080 0.000 0.763 52 L CB -0.276 41.825 42.059 0.070 0.000 0.908 52 L HN 0.206 nan 8.230 nan 0.000 0.437 53 K N -1.933 118.517 120.400 0.082 0.000 2.137 53 K HA -0.039 4.280 4.320 -0.000 0.000 0.202 53 K C 1.069 177.719 176.600 0.083 0.000 1.052 53 K CA -0.047 56.281 56.287 0.068 0.000 0.961 53 K CB -0.114 32.420 32.500 0.056 0.000 0.741 53 K HN 0.224 nan 8.250 nan 0.000 0.452 54 H N 0.000 119.075 119.070 0.008 0.000 0.000 54 H HA 0.000 4.556 4.556 -0.000 0.000 0.000 54 H CA 0.000 56.050 56.048 0.004 0.000 0.000 54 H CB 0.000 29.763 29.762 0.002 0.000 0.000 54 H HN 0.000 nan 8.280 nan 0.000 0.000