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_C 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 0.000 177.563 177.584 -0.034 0.000 1.274 46 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 46 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 47 T N -0.213 114.321 114.554 -0.033 0.000 2.766 47 T HA 0.219 4.569 4.350 -0.000 0.000 0.295 47 T C 1.355 176.040 174.700 -0.025 0.000 1.024 47 T CA 0.880 62.965 62.100 -0.025 0.000 1.018 47 T CB 0.649 69.504 68.868 -0.023 0.000 1.002 47 T HN 0.787 nan 8.240 nan 0.000 0.532 48 E N 0.846 121.040 120.200 -0.011 0.000 2.097 48 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 48 E C 1.960 178.560 176.600 -0.001 0.000 1.000 48 E CA 1.540 57.939 56.400 -0.002 0.000 0.804 48 E CB -0.198 29.511 29.700 0.014 0.000 0.740 48 E HN 0.578 nan 8.360 nan 0.000 0.454 49 L N 0.337 121.562 121.223 0.004 0.000 1.994 49 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 49 L C 2.374 179.202 176.870 -0.071 0.000 1.071 49 L CA 1.473 56.313 54.840 -0.000 0.000 0.745 49 L CB -0.644 41.417 42.059 0.005 0.000 0.892 49 L HN 0.051 nan 8.230 nan 0.000 0.431 50 V N 0.783 120.652 119.914 -0.076 0.000 2.278 50 V HA -0.371 3.749 4.120 -0.000 0.000 0.251 50 V C 2.446 178.478 176.094 -0.102 0.000 1.062 50 V CA 2.207 64.449 62.300 -0.097 0.000 1.038 50 V CB -0.989 30.790 31.823 -0.072 0.000 0.646 50 V HN 0.575 nan 8.190 nan 0.000 0.447 51 N N -0.225 118.430 118.700 -0.076 0.000 2.188 51 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 51 N C 1.888 177.351 175.510 -0.077 0.000 1.018 51 N CA 1.241 54.247 53.050 -0.074 0.000 0.858 51 N CB -0.201 38.252 38.487 -0.057 0.000 0.989 51 N HN 0.513 nan 8.380 nan 0.000 0.426 52 K N 0.658 121.015 120.400 -0.071 0.000 2.103 52 K HA 0.116 4.436 4.320 -0.000 0.000 0.204 52 K C 2.077 178.592 176.600 -0.142 0.000 1.052 52 K CA 0.484 56.739 56.287 -0.053 0.000 0.945 52 K CB 0.061 32.572 32.500 0.017 0.000 0.722 52 K HN 0.097 nan 8.250 nan 0.000 0.443 53 I N 0.439 120.817 120.570 -0.321 0.000 2.179 53 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 53 I C 2.126 178.115 176.117 -0.213 0.000 1.088 53 I CA 1.053 62.035 61.300 -0.530 0.000 1.357 53 I CB -0.321 37.314 38.000 -0.608 0.000 1.051 53 I HN 0.070 nan 8.210 nan 0.000 0.409 54 S N 0.420 116.039 115.700 -0.135 0.000 2.359 54 S HA -0.246 4.224 4.470 -0.000 0.000 0.223 54 S C 1.890 176.499 174.600 0.014 0.000 1.039 54 S CA 1.613 59.784 58.200 -0.049 0.000 1.042 54 S CB -0.370 62.789 63.200 -0.069 0.000 0.915 54 S HN 0.462 nan 8.310 nan 0.000 0.439 55 E N 1.034 121.225 120.200 -0.016 0.000 2.038 55 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 55 E C 2.083 178.751 176.600 0.113 0.000 1.000 55 E CA 0.948 57.369 56.400 0.034 0.000 0.803 55 E CB -0.254 29.448 29.700 0.004 0.000 0.750 55 E HN 0.405 nan 8.360 nan 0.000 0.448 56 N N 0.527 119.274 118.700 0.077 0.000 2.069 56 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 56 N C 1.991 177.575 175.510 0.124 0.000 1.031 56 N CA 1.247 54.369 53.050 0.120 0.000 0.852 56 N CB -0.399 38.194 38.487 0.177 0.000 1.018 56 N HN 0.227 nan 8.380 nan 0.000 0.423 57 c N 0.168 118.824 118.600 0.094 0.000 2.450 57 c HA -0.006 4.564 4.570 -0.000 0.000 0.279 57 c C 2.508 176.667 174.090 0.114 0.000 1.335 57 c CA -0.354 56.028 56.329 0.089 0.000 1.749 57 c CB -1.478 41.062 42.510 0.051 0.000 1.963 57 c HN 0.349 nan 8.230 nan 0.000 0.501 58 F N 2.279 122.234 119.950 0.009 0.000 2.095 58 F HA -0.168 4.360 4.527 0.000 0.000 0.298 58 F C 2.389 178.223 175.800 0.056 0.000 1.104 58 F CA 1.953 59.965 58.000 0.021 0.000 1.232 58 F CB -0.448 38.544 39.000 -0.013 0.000 0.987 58 F HN 0.301 nan 8.300 nan 0.000 0.475 59 E N 0.022 120.348 120.200 0.210 0.000 2.118 59 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 59 E C 1.931 178.544 176.600 0.021 0.000 0.992 59 E CA 1.580 58.051 56.400 0.118 0.000 0.804 59 E CB -0.217 29.571 29.700 0.147 0.000 0.741 59 E HN 0.520 nan 8.360 nan 0.000 0.458 60 K N -0.541 119.873 120.400 0.024 0.000 2.356 60 K HA 0.101 4.421 4.320 -0.000 0.000 0.195 60 K C 1.670 178.257 176.600 -0.020 0.000 1.037 60 K CA 0.343 56.637 56.287 0.011 0.000 1.014 60 K CB 0.500 33.023 32.500 0.039 0.000 0.815 60 K HN 0.125 nan 8.250 nan 0.000 0.507 61 c N 0.485 119.054 118.600 -0.050 0.000 3.019 61 c HA 0.361 4.931 4.570 -0.000 0.000 0.295 61 c C 0.508 174.532 174.090 -0.110 0.000 1.256 61 c CA -0.414 55.879 56.329 -0.060 0.000 1.706 61 c CB 0.006 42.497 42.510 -0.032 0.000 2.153 61 c HN 0.195 nan 8.230 nan 0.000 0.618 62 L N 0.261 121.362 121.223 -0.203 0.000 2.401 62 L HA 0.545 4.885 4.340 -0.000 0.000 0.266 62 L C -0.506 176.235 176.870 -0.214 0.000 0.991 62 L CA 0.222 54.922 54.840 -0.233 0.000 0.818 62 L CB 2.191 44.021 42.059 -0.382 0.000 1.321 62 L HN -0.056 nan 8.230 nan 0.000 0.413 63 T N -0.020 114.364 114.554 -0.284 0.000 2.906 63 T HA 0.249 4.599 4.350 -0.000 0.000 0.295 63 T C -0.328 173.707 174.700 -1.108 0.000 1.061 63 T CA -0.486 61.342 62.100 -0.454 0.000 1.000 63 T CB 1.986 70.698 68.868 -0.259 0.000 1.103 63 T HN 0.575 nan 8.240 nan 0.000 0.486 64 S N 2.513 117.447 115.700 -1.276 0.000 2.561 64 S HA 0.053 4.523 4.470 -0.000 0.000 0.294 64 S C -1.079 173.203 174.600 -0.530 0.000 1.294 64 S CA -0.759 56.795 58.200 -1.077 0.000 1.055 64 S CB 0.207 63.190 63.200 -0.362 0.000 0.819 64 S HN 0.572 nan 8.310 nan 0.000 0.503 65 P HA 0.128 nan 4.420 nan 0.000 0.253 65 P C -0.496 176.812 177.300 0.013 0.000 1.260 65 P CA 0.092 63.108 63.100 -0.140 0.000 0.800 65 P CB -0.453 31.226 31.700 -0.035 0.000 1.162 66 Y N -1.792 118.509 120.300 0.000 0.000 3.790 66 Y HA -0.258 4.292 4.550 0.000 0.000 0.226 66 Y C 1.671 177.579 175.900 0.014 0.000 1.257 66 Y CA 0.044 58.147 58.100 0.005 0.000 1.765 66 Y CB -2.645 35.852 38.460 0.062 0.000 1.552 66 Y HN 0.154 nan 8.280 nan 0.000 0.650 67 A N -1.005 121.860 122.820 0.076 0.000 1.878 67 A HA 0.056 4.376 4.320 -0.000 0.000 0.213 67 A C 1.264 178.874 177.584 0.044 0.000 1.192 67 A CA 1.446 53.518 52.037 0.058 0.000 0.619 67 A CB -0.102 18.913 19.000 0.025 0.000 0.837 67 A HN 0.316 nan 8.150 nan 0.000 0.446 68 T N 1.434 115.999 114.554 0.019 0.000 2.723 68 T HA 0.403 4.753 4.350 -0.000 0.000 0.297 68 T C 0.198 174.908 174.700 0.016 0.000 0.925 68 T CA -0.318 61.788 62.100 0.009 0.000 1.030 68 T CB 0.832 69.692 68.868 -0.013 0.000 0.905 68 T HN 0.398 nan 8.240 nan 0.000 0.502 69 R N 2.299 122.813 120.500 0.024 0.000 2.801 69 R HA 0.256 4.596 4.340 -0.000 0.000 0.273 69 R C 0.376 176.682 176.300 0.010 0.000 1.080 69 R CA -0.164 55.952 56.100 0.027 0.000 1.197 69 R CB 0.259 30.577 30.300 0.030 0.000 1.109 69 R HN 0.542 nan 8.270 nan 0.000 0.535 70 N N 0.401 119.106 118.700 0.008 0.000 2.635 70 N HA 0.063 4.803 4.740 -0.000 0.000 0.252 70 N C -1.024 174.489 175.510 0.005 0.000 1.589 70 N CA -0.094 52.956 53.050 -0.000 0.000 0.828 70 N CB 0.312 38.790 38.487 -0.014 0.000 1.403 70 N HN 0.505 nan 8.380 nan 0.000 0.518 71 D N 0.387 120.793 120.400 0.009 0.000 2.149 71 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 71 D C 1.773 178.079 176.300 0.009 0.000 0.990 71 D CA 1.388 55.395 54.000 0.011 0.000 0.839 71 D CB 0.107 40.913 40.800 0.011 0.000 0.948 71 D HN 0.599 nan 8.370 nan 0.000 0.460 72 A N 0.198 123.022 122.820 0.007 0.000 1.940 72 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 72 A C 2.507 180.096 177.584 0.009 0.000 1.176 72 A CA 1.576 53.617 52.037 0.007 0.000 0.631 72 A CB -1.108 17.895 19.000 0.004 0.000 0.814 72 A HN 0.441 nan 8.150 nan 0.000 0.446 73 c N -0.358 118.246 118.600 0.007 0.000 2.440 73 c HA -0.021 4.549 4.570 -0.000 0.000 0.278 73 c C 2.519 176.619 174.090 0.017 0.000 1.295 73 c CA 0.916 57.251 56.329 0.009 0.000 1.738 73 c CB -1.171 41.339 42.510 0.000 0.000 1.987 73 c HN 0.565 nan 8.230 nan 0.000 0.492 74 I N 1.326 121.905 120.570 0.016 0.000 2.179 74 I HA -0.117 4.053 4.170 -0.000 0.000 0.242 74 I C 2.194 178.324 176.117 0.022 0.000 1.088 74 I CA 1.749 63.063 61.300 0.022 0.000 1.357 74 I CB -1.625 36.389 38.000 0.023 0.000 1.051 74 I HN 0.368 nan 8.210 nan 0.000 0.409 75 D N 0.818 121.229 120.400 0.018 0.000 2.104 75 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 75 D C 2.286 178.601 176.300 0.025 0.000 0.994 75 D CA 1.179 55.189 54.000 0.017 0.000 0.830 75 D CB -0.267 40.540 40.800 0.012 0.000 0.959 75 D HN 0.451 nan 8.370 nan 0.000 0.452 76 Q N -0.121 119.696 119.800 0.027 0.000 2.020 76 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 76 Q C 2.475 178.505 176.000 0.051 0.000 0.982 76 Q CA 1.282 57.105 55.803 0.033 0.000 0.838 76 Q CB -0.446 28.308 28.738 0.027 0.000 0.899 76 Q HN 0.326 nan 8.270 nan 0.000 0.423 77 c N 0.646 119.279 118.600 0.054 0.000 2.401 77 c HA -0.165 4.405 4.570 -0.000 0.000 0.276 77 c C 2.600 176.759 174.090 0.116 0.000 1.233 77 c CA 0.929 57.308 56.329 0.083 0.000 1.753 77 c CB -1.107 41.445 42.510 0.071 0.000 2.029 77 c HN 0.580 nan 8.230 nan 0.000 0.478 78 L N 2.301 123.568 121.223 0.073 0.000 1.970 78 L HA 0.010 4.350 4.340 -0.000 0.000 0.212 78 L C 2.667 179.601 176.870 0.108 0.000 1.071 78 L CA 2.914 57.795 54.840 0.069 0.000 0.751 78 L CB -1.300 40.770 42.059 0.018 0.000 0.889 78 L HN 0.369 nan 8.230 nan 0.000 0.432 79 A N -0.509 122.355 122.820 0.074 0.000 1.873 79 A HA -0.330 3.990 4.320 -0.000 0.000 0.218 79 A C 2.468 180.107 177.584 0.090 0.000 1.193 79 A CA 2.391 54.468 52.037 0.067 0.000 0.629 79 A CB -0.830 18.197 19.000 0.045 0.000 0.826 79 A HN 0.528 nan 8.150 nan 0.000 0.447 80 K N -2.112 118.343 120.400 0.093 0.000 2.103 80 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 80 K C 1.867 178.535 176.600 0.113 0.000 1.048 80 K CA 1.778 58.118 56.287 0.087 0.000 0.930 80 K CB -0.349 32.198 32.500 0.079 0.000 0.716 80 K HN 0.623 nan 8.250 nan 0.000 0.444 81 Y N 0.198 120.528 120.300 0.050 0.000 2.200 81 Y HA -0.208 4.342 4.550 -0.000 0.000 0.290 81 Y C 1.940 177.903 175.900 0.105 0.000 1.137 81 Y CA 1.450 59.594 58.100 0.073 0.000 1.163 81 Y CB 0.160 38.656 38.460 0.060 0.000 0.988 81 Y HN 0.026 nan 8.280 nan 0.000 0.518 82 M N -0.284 119.473 119.600 0.262 0.000 2.200 82 M HA -0.150 4.330 4.480 -0.000 0.000 0.265 82 M C 2.042 178.438 176.300 0.160 0.000 1.066 82 M CA 1.505 56.914 55.300 0.182 0.000 1.127 82 M CB -0.941 31.706 32.600 0.077 0.000 1.379 82 M HN 0.282 nan 8.290 nan 0.000 0.420 83 R N -0.249 120.316 120.500 0.109 0.000 2.096 83 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 83 R C 2.424 178.768 176.300 0.072 0.000 1.127 83 R CA 1.536 57.687 56.100 0.085 0.000 0.968 83 R CB -0.355 29.978 30.300 0.055 0.000 0.861 83 R HN 0.306 nan 8.270 nan 0.000 0.440 84 S N 0.043 115.759 115.700 0.027 0.000 2.368 84 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 84 S C 1.338 175.928 174.600 -0.016 0.000 1.029 84 S CA 0.932 59.103 58.200 -0.048 0.000 0.988 84 S CB -0.268 62.825 63.200 -0.180 0.000 0.838 84 S HN 0.461 nan 8.310 nan 0.000 0.462 85 W N 2.695 123.897 121.300 -0.162 0.000 2.335 85 W HA -0.155 4.505 4.660 -0.000 0.000 0.311 85 W C 1.891 178.384 176.519 -0.042 0.000 1.213 85 W CA 1.688 58.973 57.345 -0.100 0.000 1.274 85 W CB -0.669 28.777 29.460 -0.023 0.000 1.148 85 W HN 0.338 nan 8.180 nan 0.000 0.498 86 N N -0.640 118.287 118.700 0.377 0.000 2.069 86 N HA -0.242 4.498 4.740 -0.000 0.000 0.191 86 N C 1.542 177.094 175.510 0.070 0.000 1.031 86 N CA 2.154 55.360 53.050 0.260 0.000 0.852 86 N CB -0.599 38.011 38.487 0.206 0.000 1.018 86 N HN -0.032 nan 8.380 nan 0.000 0.423 87 V N 1.262 121.196 119.914 0.033 0.000 2.407 87 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 87 V C 2.025 178.089 176.094 -0.050 0.000 1.055 87 V CA 1.433 63.729 62.300 -0.007 0.000 1.049 87 V CB -0.414 31.402 31.823 -0.011 0.000 0.662 87 V HN 0.293 nan 8.190 nan 0.000 0.455 88 I N 0.696 121.200 120.570 -0.111 0.000 2.286 88 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 88 I C 2.723 178.736 176.117 -0.174 0.000 1.104 88 I CA 1.689 62.891 61.300 -0.162 0.000 1.397 88 I CB -0.415 37.434 38.000 -0.251 0.000 1.072 88 I HN 0.455 nan 8.210 nan 0.000 0.417 89 S N 1.077 116.604 115.700 -0.289 0.000 2.382 89 S HA -0.281 4.189 4.470 -0.000 0.000 0.228 89 S C 2.079 176.658 174.600 -0.036 0.000 1.027 89 S CA 1.579 59.637 58.200 -0.238 0.000 0.991 89 S CB -0.388 62.569 63.200 -0.404 0.000 0.823 89 S HN 0.450 nan 8.310 nan 0.000 0.469 90 K N 1.681 122.065 120.400 -0.026 0.000 2.001 90 K HA 0.059 4.379 4.320 -0.000 0.000 0.208 90 K C 2.328 178.930 176.600 0.003 0.000 1.048 90 K CA 1.261 57.550 56.287 0.004 0.000 0.932 90 K CB -0.881 31.625 32.500 0.010 0.000 0.715 90 K HN 0.389 nan 8.250 nan 0.000 0.437 91 A N 0.361 123.182 122.820 0.002 0.000 1.908 91 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 91 A C 2.159 179.760 177.584 0.029 0.000 1.181 91 A CA 1.626 53.667 52.037 0.007 0.000 0.627 91 A CB -1.055 17.946 19.000 0.002 0.000 0.818 91 A HN 0.629 nan 8.150 nan 0.000 0.445 92 Y N 0.328 120.573 120.300 -0.092 0.000 2.114 92 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 92 Y C 2.054 177.914 175.900 -0.068 0.000 1.143 92 Y CA 1.774 59.820 58.100 -0.090 0.000 1.135 92 Y CB -0.335 38.047 38.460 -0.130 0.000 0.980 92 Y HN 0.262 nan 8.280 nan 0.000 0.499 93 I N -0.756 119.756 120.570 -0.097 0.000 2.315 93 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 93 I C 2.109 178.138 176.117 -0.147 0.000 1.117 93 I CA 1.539 62.741 61.300 -0.163 0.000 1.404 93 I CB -0.472 37.504 38.000 -0.040 0.000 1.071 93 I HN 0.092 nan 8.210 nan 0.000 0.419 94 S N 0.143 115.788 115.700 -0.090 0.000 2.584 94 S HA -0.050 4.420 4.470 -0.000 0.000 0.240 94 S C 1.659 176.203 174.600 -0.093 0.000 0.975 94 S CA 0.766 58.923 58.200 -0.072 0.000 0.949 94 S CB -0.231 62.944 63.200 -0.041 0.000 0.761 94 S HN 0.318 nan 8.310 nan 0.000 0.536 95 R N 0.253 120.663 120.500 -0.150 0.000 2.596 95 R HA 0.379 4.719 4.340 -0.000 0.000 0.369 95 R C 0.616 176.796 176.300 -0.199 0.000 1.042 95 R CA -0.016 55.996 56.100 -0.147 0.000 1.120 95 R CB 0.081 30.306 30.300 -0.124 0.000 1.353 95 R HN 0.389 nan 8.270 nan 0.000 0.564 96 I N 1.119 121.553 120.570 -0.228 0.000 3.684 96 I HA -0.044 4.126 4.170 -0.000 0.000 0.304 96 I C -0.050 175.995 176.117 -0.121 0.000 1.278 96 I CA 0.554 61.727 61.300 -0.211 0.000 1.272 96 I CB 0.114 37.972 38.000 -0.236 0.000 1.029 96 I HN 0.195 nan 8.210 nan 0.000 0.458 97 Q N 0.000 119.742 119.800 -0.096 0.000 2.315 97 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 97 Q CA 0.000 55.765 55.803 -0.064 0.000 1.022 97 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 97 Q HN 0.000 nan 8.270 nan 0.000 0.481