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 3cjh_1_A DATA FIRST_RESID 46 DATA SEQUENCE ATELVNKISE NcFEKcLTSP YATRNDAcID QcLAKYMRSW NVISKAYISR DATA SEQUENCE IQ 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 46 A HA 0.000 nan 4.320 nan 0.000 0.244 46 A C 0.000 177.576 177.584 -0.013 0.000 1.274 46 A CA 0.000 52.038 52.037 0.001 0.000 0.836 46 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 47 T N 0.263 114.809 114.554 -0.015 0.000 3.023 47 T HA 0.026 4.376 4.350 0.000 0.000 0.266 47 T C 1.497 176.183 174.700 -0.024 0.000 1.093 47 T CA 1.834 63.919 62.100 -0.025 0.000 1.129 47 T CB -0.296 68.558 68.868 -0.024 0.000 0.899 47 T HN 0.710 nan 8.240 nan 0.000 0.491 48 E N 1.695 121.889 120.200 -0.010 0.000 2.110 48 E HA -0.120 4.230 4.350 0.000 0.000 0.193 48 E C 2.067 178.663 176.600 -0.007 0.000 0.988 48 E CA 1.027 57.423 56.400 -0.006 0.000 0.804 48 E CB -0.875 28.830 29.700 0.008 0.000 0.745 48 E HN 0.440 nan 8.360 nan 0.000 0.458 49 L N 0.852 122.075 121.223 0.001 0.000 1.990 49 L HA -0.186 4.154 4.340 0.000 0.000 0.213 49 L C 2.365 179.190 176.870 -0.074 0.000 1.072 49 L CA 1.711 56.549 54.840 -0.004 0.000 0.755 49 L CB -0.623 41.436 42.059 0.001 0.000 0.889 49 L HN 0.174 nan 8.230 nan 0.000 0.432 50 V N 0.594 120.461 119.914 -0.079 0.000 2.324 50 V HA -0.361 3.759 4.120 0.000 0.000 0.250 50 V C 2.432 178.464 176.094 -0.104 0.000 1.060 50 V CA 2.180 64.420 62.300 -0.100 0.000 1.042 50 V CB -0.983 30.795 31.823 -0.075 0.000 0.650 50 V HN 0.581 nan 8.190 nan 0.000 0.450 51 N N -0.182 118.472 118.700 -0.078 0.000 2.188 51 N HA -0.136 4.604 4.740 0.000 0.000 0.184 51 N C 1.884 177.348 175.510 -0.077 0.000 1.018 51 N CA 1.216 54.221 53.050 -0.075 0.000 0.858 51 N CB -0.194 38.258 38.487 -0.058 0.000 0.989 51 N HN 0.511 nan 8.380 nan 0.000 0.426 52 K N 0.705 121.062 120.400 -0.071 0.000 2.103 52 K HA 0.109 4.429 4.320 0.000 0.000 0.204 52 K C 2.092 178.608 176.600 -0.139 0.000 1.052 52 K CA 0.516 56.772 56.287 -0.052 0.000 0.945 52 K CB 0.039 32.550 32.500 0.018 0.000 0.722 52 K HN 0.093 nan 8.250 nan 0.000 0.443 53 I N 0.531 120.907 120.570 -0.323 0.000 2.179 53 I HA -0.313 3.857 4.170 0.000 0.000 0.242 53 I C 2.130 178.122 176.117 -0.208 0.000 1.088 53 I CA 1.120 62.103 61.300 -0.527 0.000 1.357 53 I CB -0.348 37.287 38.000 -0.609 0.000 1.051 53 I HN 0.081 nan 8.210 nan 0.000 0.409 54 S N 0.361 115.981 115.700 -0.133 0.000 2.365 54 S HA -0.241 4.229 4.470 0.000 0.000 0.225 54 S C 1.879 176.488 174.600 0.016 0.000 1.039 54 S CA 1.577 59.748 58.200 -0.049 0.000 1.033 54 S CB -0.361 62.795 63.200 -0.072 0.000 0.887 54 S HN 0.466 nan 8.310 nan 0.000 0.447 55 E N 1.053 121.245 120.200 -0.013 0.000 2.031 55 E HA -0.131 4.219 4.350 0.000 0.000 0.193 55 E C 2.074 178.747 176.600 0.121 0.000 0.994 55 E CA 0.911 57.334 56.400 0.039 0.000 0.800 55 E CB -0.243 29.463 29.700 0.009 0.000 0.752 55 E HN 0.404 nan 8.360 nan 0.000 0.447 56 N N 0.550 119.301 118.700 0.085 0.000 2.069 56 N HA -0.152 4.589 4.740 0.000 0.000 0.191 56 N C 1.990 177.577 175.510 0.128 0.000 1.031 56 N CA 1.228 54.354 53.050 0.127 0.000 0.852 56 N CB -0.398 38.202 38.487 0.187 0.000 1.018 56 N HN 0.224 nan 8.380 nan 0.000 0.423 57 c N 0.159 118.820 118.600 0.100 0.000 2.450 57 c HA -0.009 4.561 4.570 0.000 0.000 0.279 57 c C 2.512 176.671 174.090 0.115 0.000 1.335 57 c CA -0.335 56.050 56.329 0.093 0.000 1.749 57 c CB -1.476 41.067 42.510 0.055 0.000 1.963 57 c HN 0.352 nan 8.230 nan 0.000 0.501 58 F N 2.262 122.216 119.950 0.008 0.000 2.102 58 F HA -0.155 4.372 4.527 0.000 0.000 0.298 58 F C 2.377 178.210 175.800 0.055 0.000 1.105 58 F CA 1.906 59.916 58.000 0.016 0.000 1.239 58 F CB -0.439 38.549 39.000 -0.019 0.000 0.991 58 F HN 0.299 nan 8.300 nan 0.000 0.474 59 E N 0.036 120.354 120.200 0.197 0.000 2.118 59 E HA -0.232 4.118 4.350 0.000 0.000 0.195 59 E C 1.903 178.514 176.600 0.018 0.000 0.992 59 E CA 1.516 57.982 56.400 0.109 0.000 0.804 59 E CB -0.203 29.583 29.700 0.143 0.000 0.741 59 E HN 0.519 nan 8.360 nan 0.000 0.458 60 K N -0.537 119.876 120.400 0.023 0.000 2.356 60 K HA 0.104 4.424 4.320 0.000 0.000 0.195 60 K C 1.667 178.255 176.600 -0.020 0.000 1.037 60 K CA 0.326 56.619 56.287 0.010 0.000 1.014 60 K CB 0.507 33.030 32.500 0.039 0.000 0.815 60 K HN 0.123 nan 8.250 nan 0.000 0.507 61 c N 0.447 119.016 118.600 -0.050 0.000 3.019 61 c HA 0.345 4.915 4.570 0.000 0.000 0.295 61 c C 0.515 174.544 174.090 -0.103 0.000 1.256 61 c CA -0.409 55.886 56.329 -0.058 0.000 1.706 61 c CB 0.082 42.573 42.510 -0.031 0.000 2.153 61 c HN 0.198 nan 8.230 nan 0.000 0.618 62 L N 0.520 121.627 121.223 -0.193 0.000 2.385 62 L HA 0.503 4.843 4.340 0.000 0.000 0.273 62 L C -0.517 176.241 176.870 -0.186 0.000 0.990 62 L CA 0.321 55.033 54.840 -0.213 0.000 0.821 62 L CB 1.954 43.788 42.059 -0.375 0.000 1.279 62 L HN -0.085 nan 8.230 nan 0.000 0.412 63 T N 0.665 115.089 114.554 -0.217 0.000 2.879 63 T HA 0.293 4.644 4.350 0.000 0.000 0.290 63 T C -0.313 173.975 174.700 -0.687 0.000 0.993 63 T CA -0.600 61.298 62.100 -0.336 0.000 0.975 63 T CB 1.556 70.310 68.868 -0.190 0.000 0.981 63 T HN 0.665 nan 8.240 nan 0.000 0.439 64 S N 4.487 119.472 115.700 -1.192 0.000 2.593 64 S HA 0.009 4.479 4.470 0.000 0.000 0.303 64 S C -1.288 173.035 174.600 -0.463 0.000 1.267 64 S CA -0.795 56.744 58.200 -1.102 0.000 1.047 64 S CB -0.108 62.730 63.200 -0.602 0.000 0.777 64 S HN 0.614 nan 8.310 nan 0.000 0.498 65 P HA 0.007 nan 4.420 nan 0.000 0.244 65 P C -0.382 176.840 177.300 -0.129 0.000 1.211 65 P CA 0.132 63.108 63.100 -0.208 0.000 0.760 65 P CB -0.623 31.031 31.700 -0.076 0.000 0.961 66 Y N -1.922 118.373 120.300 -0.010 0.000 3.589 66 Y HA -0.305 4.246 4.550 0.000 0.000 0.218 66 Y C 1.797 177.700 175.900 0.006 0.000 1.234 66 Y CA -0.199 57.899 58.100 -0.004 0.000 1.576 66 Y CB -2.505 35.988 38.460 0.054 0.000 1.487 66 Y HN 0.148 nan 8.280 nan 0.000 0.616 67 A N -0.202 122.654 122.820 0.061 0.000 1.832 67 A HA -0.030 4.290 4.320 0.000 0.000 0.214 67 A C 1.416 179.028 177.584 0.048 0.000 1.200 67 A CA 1.796 53.860 52.037 0.045 0.000 0.610 67 A CB -0.454 18.549 19.000 0.006 0.000 0.842 67 A HN 0.492 nan 8.150 nan 0.000 0.444 68 T N -1.816 112.756 114.554 0.030 0.000 2.902 68 T HA 0.638 4.988 4.350 0.000 0.000 0.283 68 T C -0.347 174.371 174.700 0.031 0.000 1.009 68 T CA -0.816 61.299 62.100 0.025 0.000 1.051 68 T CB 1.497 70.370 68.868 0.008 0.000 0.999 68 T HN 0.189 nan 8.240 nan 0.000 0.474 69 R N 2.236 122.754 120.500 0.029 0.000 2.351 69 R HA 0.262 4.602 4.340 0.000 0.000 0.318 69 R C 0.308 176.617 176.300 0.015 0.000 1.055 69 R CA -0.212 55.905 56.100 0.029 0.000 0.968 69 R CB -0.151 30.165 30.300 0.027 0.000 0.974 69 R HN 0.579 nan 8.270 nan 0.000 0.439 70 N N 2.359 121.065 118.700 0.010 0.000 3.131 70 N HA 0.029 4.769 4.740 0.000 0.000 0.312 70 N C -0.320 175.194 175.510 0.006 0.000 1.433 70 N CA -0.040 53.011 53.050 0.001 0.000 1.141 70 N CB 0.220 38.699 38.487 -0.013 0.000 1.431 70 N HN 0.441 nan 8.380 nan 0.000 0.523 71 D N 0.292 120.698 120.400 0.010 0.000 2.144 71 D HA -0.116 4.524 4.640 0.000 0.000 0.199 71 D C 1.633 177.939 176.300 0.010 0.000 0.984 71 D CA 0.928 54.936 54.000 0.012 0.000 0.834 71 D CB 0.066 40.873 40.800 0.012 0.000 0.955 71 D HN 0.545 nan 8.370 nan 0.000 0.465 72 A N 0.391 123.215 122.820 0.008 0.000 1.940 72 A HA -0.225 4.095 4.320 0.000 0.000 0.219 72 A C 2.528 180.118 177.584 0.010 0.000 1.176 72 A CA 1.610 53.652 52.037 0.008 0.000 0.631 72 A CB -1.117 17.886 19.000 0.006 0.000 0.814 72 A HN 0.434 nan 8.150 nan 0.000 0.446 73 c N -0.431 118.174 118.600 0.008 0.000 2.440 73 c HA -0.019 4.551 4.570 0.000 0.000 0.278 73 c C 2.513 176.614 174.090 0.018 0.000 1.295 73 c CA 0.903 57.238 56.329 0.011 0.000 1.738 73 c CB -1.185 41.327 42.510 0.002 0.000 1.987 73 c HN 0.564 nan 8.230 nan 0.000 0.492 74 I N 1.308 121.889 120.570 0.017 0.000 2.179 74 I HA -0.112 4.058 4.170 0.000 0.000 0.242 74 I C 2.206 178.336 176.117 0.022 0.000 1.088 74 I CA 1.737 63.051 61.300 0.023 0.000 1.357 74 I CB -1.620 36.393 38.000 0.023 0.000 1.051 74 I HN 0.364 nan 8.210 nan 0.000 0.409 75 D N 0.821 121.232 120.400 0.018 0.000 2.104 75 D HA -0.201 4.440 4.640 0.000 0.000 0.194 75 D C 2.275 178.590 176.300 0.026 0.000 0.994 75 D CA 1.197 55.207 54.000 0.017 0.000 0.830 75 D CB -0.290 40.517 40.800 0.012 0.000 0.959 75 D HN 0.448 nan 8.370 nan 0.000 0.452 76 Q N -0.149 119.668 119.800 0.027 0.000 2.030 76 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 76 Q C 2.480 178.511 176.000 0.051 0.000 0.986 76 Q CA 1.299 57.122 55.803 0.034 0.000 0.843 76 Q CB -0.452 28.302 28.738 0.028 0.000 0.904 76 Q HN 0.332 nan 8.270 nan 0.000 0.420 77 c N 0.616 119.249 118.600 0.055 0.000 2.413 77 c HA -0.164 4.406 4.570 0.000 0.000 0.276 77 c C 2.619 176.779 174.090 0.117 0.000 1.248 77 c CA 0.920 57.299 56.329 0.084 0.000 1.742 77 c CB -1.110 41.443 42.510 0.072 0.000 2.017 77 c HN 0.575 nan 8.230 nan 0.000 0.481 78 L N 2.269 123.536 121.223 0.075 0.000 1.989 78 L HA 0.013 4.353 4.340 0.000 0.000 0.211 78 L C 2.664 179.598 176.870 0.107 0.000 1.071 78 L CA 2.892 57.774 54.840 0.069 0.000 0.749 78 L CB -1.267 40.802 42.059 0.017 0.000 0.890 78 L HN 0.365 nan 8.230 nan 0.000 0.431 79 A N -0.518 122.346 122.820 0.073 0.000 1.873 79 A HA -0.328 3.992 4.320 0.000 0.000 0.218 79 A C 2.466 180.104 177.584 0.089 0.000 1.193 79 A CA 2.381 54.457 52.037 0.066 0.000 0.629 79 A CB -0.814 18.212 19.000 0.044 0.000 0.826 79 A HN 0.527 nan 8.150 nan 0.000 0.447 80 K N -2.092 118.364 120.400 0.093 0.000 2.103 80 K HA -0.192 4.128 4.320 0.000 0.000 0.207 80 K C 1.876 178.544 176.600 0.112 0.000 1.048 80 K CA 1.775 58.114 56.287 0.087 0.000 0.930 80 K CB -0.357 32.191 32.500 0.079 0.000 0.716 80 K HN 0.617 nan 8.250 nan 0.000 0.444 81 Y N 0.181 120.511 120.300 0.050 0.000 2.200 81 Y HA -0.235 4.315 4.550 0.000 0.000 0.290 81 Y C 1.932 177.895 175.900 0.105 0.000 1.137 81 Y CA 1.468 59.611 58.100 0.073 0.000 1.163 81 Y CB 0.149 38.644 38.460 0.059 0.000 0.988 81 Y HN 0.038 nan 8.280 nan 0.000 0.518 82 M N -0.239 119.517 119.600 0.260 0.000 2.254 82 M HA -0.130 4.350 4.480 0.000 0.000 0.265 82 M C 2.013 178.409 176.300 0.161 0.000 1.066 82 M CA 1.458 56.869 55.300 0.184 0.000 1.123 82 M CB -1.030 31.618 32.600 0.080 0.000 1.388 82 M HN 0.275 nan 8.290 nan 0.000 0.425 83 R N -0.336 120.230 120.500 0.110 0.000 2.096 83 R HA -0.060 4.280 4.340 0.000 0.000 0.235 83 R C 2.400 178.744 176.300 0.073 0.000 1.127 83 R CA 1.516 57.667 56.100 0.086 0.000 0.968 83 R CB -0.353 29.981 30.300 0.056 0.000 0.861 83 R HN 0.308 nan 8.270 nan 0.000 0.440 84 S N 0.042 115.759 115.700 0.028 0.000 2.383 84 S HA -0.162 4.308 4.470 0.000 0.000 0.227 84 S C 1.330 175.923 174.600 -0.012 0.000 1.026 84 S CA 0.904 59.076 58.200 -0.046 0.000 0.981 84 S CB -0.253 62.840 63.200 -0.179 0.000 0.818 84 S HN 0.461 nan 8.310 nan 0.000 0.472 85 W N 2.673 123.881 121.300 -0.153 0.000 2.335 85 W HA -0.132 4.528 4.660 0.000 0.000 0.311 85 W C 1.887 178.384 176.519 -0.037 0.000 1.213 85 W CA 1.599 58.890 57.345 -0.090 0.000 1.274 85 W CB -0.631 28.821 29.460 -0.013 0.000 1.148 85 W HN 0.334 nan 8.180 nan 0.000 0.498 86 N N -0.666 118.260 118.700 0.377 0.000 2.069 86 N HA -0.229 4.511 4.740 0.000 0.000 0.191 86 N C 1.534 177.088 175.510 0.074 0.000 1.031 86 N CA 2.044 55.250 53.050 0.260 0.000 0.852 86 N CB -0.534 38.078 38.487 0.207 0.000 1.018 86 N HN -0.038 nan 8.380 nan 0.000 0.423 87 V N 1.168 121.103 119.914 0.036 0.000 2.407 87 V HA -0.185 3.936 4.120 0.000 0.000 0.248 87 V C 1.995 178.060 176.094 -0.048 0.000 1.055 87 V CA 1.383 63.680 62.300 -0.005 0.000 1.049 87 V CB -0.383 31.434 31.823 -0.010 0.000 0.662 87 V HN 0.291 nan 8.190 nan 0.000 0.455 88 I N 0.645 121.150 120.570 -0.108 0.000 2.233 88 I HA -0.194 3.976 4.170 0.000 0.000 0.243 88 I C 2.729 178.749 176.117 -0.163 0.000 1.093 88 I CA 1.660 62.866 61.300 -0.156 0.000 1.380 88 I CB -0.402 37.451 38.000 -0.245 0.000 1.067 88 I HN 0.447 nan 8.210 nan 0.000 0.413 89 S N 1.091 116.625 115.700 -0.277 0.000 2.382 89 S HA -0.285 4.185 4.470 0.000 0.000 0.228 89 S C 2.082 176.662 174.600 -0.033 0.000 1.027 89 S CA 1.620 59.682 58.200 -0.229 0.000 0.991 89 S CB -0.393 62.572 63.200 -0.392 0.000 0.823 89 S HN 0.447 nan 8.310 nan 0.000 0.469 90 K N 1.634 122.019 120.400 -0.025 0.000 2.001 90 K HA 0.061 4.381 4.320 0.000 0.000 0.208 90 K C 2.329 178.930 176.600 0.002 0.000 1.048 90 K CA 1.246 57.535 56.287 0.003 0.000 0.932 90 K CB -0.874 31.632 32.500 0.010 0.000 0.715 90 K HN 0.390 nan 8.250 nan 0.000 0.437 91 A N 0.422 123.243 122.820 0.001 0.000 1.908 91 A HA -0.208 4.112 4.320 0.000 0.000 0.218 91 A C 2.162 179.761 177.584 0.026 0.000 1.181 91 A CA 1.639 53.680 52.037 0.006 0.000 0.627 91 A CB -1.085 17.916 19.000 0.002 0.000 0.818 91 A HN 0.627 nan 8.150 nan 0.000 0.445 92 Y N 0.372 120.618 120.300 -0.091 0.000 2.114 92 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 92 Y C 2.057 177.916 175.900 -0.068 0.000 1.143 92 Y CA 1.820 59.866 58.100 -0.090 0.000 1.135 92 Y CB -0.345 38.038 38.460 -0.129 0.000 0.980 92 Y HN 0.266 nan 8.280 nan 0.000 0.499 93 I N -0.789 119.714 120.570 -0.111 0.000 2.315 93 I HA -0.297 3.874 4.170 0.000 0.000 0.248 93 I C 2.206 178.234 176.117 -0.150 0.000 1.117 93 I CA 1.521 62.718 61.300 -0.171 0.000 1.404 93 I CB -0.456 37.519 38.000 -0.043 0.000 1.071 93 I HN 0.116 nan 8.210 nan 0.000 0.419 94 S N 0.143 115.786 115.700 -0.094 0.000 2.469 94 S HA -0.076 4.394 4.470 0.000 0.000 0.238 94 S C 2.004 176.547 174.600 -0.095 0.000 0.998 94 S CA 0.788 58.943 58.200 -0.074 0.000 0.957 94 S CB -0.176 62.998 63.200 -0.043 0.000 0.764 94 S HN 0.332 nan 8.310 nan 0.000 0.514 95 R N 1.585 121.998 120.500 -0.145 0.000 2.075 95 R HA 0.179 4.519 4.340 0.000 0.000 0.220 95 R C 2.152 178.351 176.300 -0.168 0.000 1.118 95 R CA 0.850 56.864 56.100 -0.142 0.000 0.986 95 R CB -0.577 29.634 30.300 -0.148 0.000 0.884 95 R HN 0.586 nan 8.270 nan 0.000 0.439 96 I N 1.319 121.730 120.570 -0.265 0.000 3.241 96 I HA -0.064 4.106 4.170 0.000 0.000 0.280 96 I C -0.118 175.913 176.117 -0.144 0.000 1.320 96 I CA 0.137 61.300 61.300 -0.227 0.000 1.413 96 I CB -0.591 37.211 38.000 -0.332 0.000 1.060 96 I HN 0.209 nan 8.210 nan 0.000 0.500 97 Q N 0.000 119.727 119.800 -0.122 0.000 2.315 97 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 97 Q CA 0.000 55.756 55.803 -0.078 0.000 1.022 97 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 97 Q HN 0.000 nan 8.270 nan 0.000 0.481