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 1jjr_1_A DATA FIRST_RESID 44 DATA SEQUENCE KVEYSEEELK THISKGTLGK FTVPMLKEAC RAYGLKSGLK KQELLEALTK DATA SEQUENCE HFQD 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 44 K HA 0.000 4.285 4.320 -0.059 0.000 0.191 44 K C 0.000 176.518 176.600 -0.137 0.000 0.988 44 K CA 0.000 56.242 56.287 -0.074 0.000 0.838 44 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 45 V N 0.732 120.547 119.914 -0.166 0.000 4.614 45 V HA -0.387 3.576 4.120 -0.263 0.000 0.246 45 V C -0.240 175.497 176.094 -0.596 0.000 0.564 45 V CA 0.909 63.024 62.300 -0.308 0.000 0.790 45 V CB -0.219 31.459 31.823 -0.241 0.000 0.747 45 V HN 0.273 8.392 8.190 -0.119 0.000 1.119 46 E N -1.001 118.985 120.200 -0.357 0.000 2.511 46 E HA -0.152 4.024 4.350 -0.291 0.000 0.196 46 E C -1.225 175.295 176.600 -0.134 0.000 1.066 46 E CA 0.330 56.576 56.400 -0.257 0.000 0.871 46 E CB 0.205 29.867 29.700 -0.063 0.000 0.863 46 E HN 0.276 8.488 8.360 -0.214 0.020 0.520 47 Y N -4.812 115.465 120.300 -0.038 0.000 3.661 47 Y HA -0.323 4.217 4.550 -0.018 0.000 0.224 47 Y C 0.003 175.926 175.900 0.039 0.000 1.342 47 Y CA -0.719 57.363 58.100 -0.031 0.000 1.723 47 Y CB -2.792 35.608 38.460 -0.100 0.000 1.546 47 Y HN -0.053 7.845 8.280 -0.479 0.094 0.631 48 S N -1.633 114.142 115.700 0.124 0.000 2.371 48 S HA -0.270 4.291 4.470 0.153 0.000 0.224 48 S C 0.448 175.184 174.600 0.227 0.000 1.029 48 S CA 2.099 60.383 58.200 0.140 0.000 0.978 48 S CB 0.740 63.978 63.200 0.064 0.000 0.833 48 S HN 0.174 8.505 8.310 0.036 0.000 0.466 49 E N -5.281 115.049 120.200 0.217 0.000 1.257 49 E HA -0.019 4.641 4.350 0.516 0.000 0.215 49 E C -0.016 176.670 176.600 0.143 0.000 1.056 49 E CA 1.370 57.967 56.400 0.328 0.000 1.083 49 E CB -0.305 29.587 29.700 0.319 0.000 4.721 49 E HN -0.226 8.212 8.360 0.131 0.000 0.671 50 E N 0.847 121.072 120.200 0.042 0.000 2.023 50 E HA -0.424 3.881 4.350 -0.075 0.000 0.196 50 E C 1.803 178.307 176.600 -0.160 0.000 1.003 50 E CA 3.369 59.733 56.400 -0.060 0.000 0.809 50 E CB -0.727 28.943 29.700 -0.050 0.000 0.755 50 E HN 0.329 8.724 8.360 0.058 0.000 0.449 51 E N -0.886 119.204 120.200 -0.184 0.000 2.118 51 E HA -0.303 3.759 4.350 -0.480 0.000 0.195 51 E C 1.959 178.169 176.600 -0.651 0.000 0.992 51 E CA 2.943 59.082 56.400 -0.435 0.000 0.804 51 E CB -0.535 29.008 29.700 -0.262 0.000 0.741 51 E HN 0.315 8.608 8.360 -0.111 0.000 0.458 52 L N -1.524 119.612 121.223 -0.146 0.000 1.994 52 L HA -0.401 4.091 4.340 0.252 0.000 0.208 52 L C 2.204 179.028 176.870 -0.076 0.000 1.071 52 L CA 3.437 58.306 54.840 0.048 0.000 0.745 52 L CB -0.432 41.721 42.059 0.157 0.000 0.892 52 L HN -0.346 7.785 8.230 -0.035 0.078 0.431 53 K N -0.729 119.528 120.400 -0.237 0.000 2.044 53 K HA -0.366 3.589 4.320 -0.608 0.000 0.210 53 K C 2.836 179.273 176.600 -0.271 0.000 1.049 53 K CA 3.103 59.103 56.287 -0.479 0.000 0.927 53 K CB -0.656 31.428 32.500 -0.693 0.000 0.713 53 K HN 0.616 8.638 8.250 -0.175 0.123 0.443 54 T N 1.375 115.775 114.554 -0.256 0.000 2.684 54 T HA -0.391 3.878 4.350 -0.135 0.000 0.267 54 T C 2.162 176.824 174.700 -0.064 0.000 1.036 54 T CA 5.073 67.064 62.100 -0.182 0.000 1.148 54 T CB -0.180 68.553 68.868 -0.225 0.000 0.863 54 T HN 0.175 8.238 8.240 -0.295 0.000 0.436 55 H N 1.682 120.760 119.070 0.014 0.000 2.319 55 H HA -0.227 4.358 4.556 0.048 0.000 0.299 55 H C 2.561 177.904 175.328 0.025 0.000 1.092 55 H CA 2.540 58.619 56.048 0.052 0.000 1.302 55 H CB -0.459 29.385 29.762 0.138 0.000 1.373 55 H HN 0.143 8.009 8.280 -0.379 0.186 0.497 56 I N -1.353 119.293 120.570 0.126 0.000 2.208 56 I HA -0.490 3.739 4.170 0.098 0.000 0.245 56 I C 2.063 178.202 176.117 0.037 0.000 1.097 56 I CA 3.977 65.320 61.300 0.072 0.000 1.363 56 I CB -0.168 37.858 38.000 0.043 0.000 1.051 56 I HN 0.585 8.738 8.210 0.096 0.115 0.413 57 S N -0.994 114.706 115.700 -0.000 0.000 2.426 57 S HA -0.280 4.185 4.470 -0.009 0.000 0.220 57 S C 1.680 176.289 174.600 0.016 0.000 1.040 57 S CA 3.004 61.200 58.200 -0.006 0.000 1.094 57 S CB 0.271 63.453 63.200 -0.031 0.000 1.072 57 S HN -0.210 7.992 8.310 -0.028 0.092 0.415 58 K N -2.073 118.342 120.400 0.025 0.000 2.026 58 K HA -0.158 4.171 4.320 0.015 0.000 0.208 58 K C 1.348 177.964 176.600 0.026 0.000 1.048 58 K CA 0.974 57.276 56.287 0.025 0.000 0.929 58 K CB 0.618 33.136 32.500 0.030 0.000 0.713 58 K HN -0.640 7.626 8.250 0.027 0.000 0.439 59 G N -0.799 108.026 108.800 0.043 0.000 2.189 59 G HA2 -0.131 3.871 3.960 0.045 0.000 0.113 59 G HA3 -0.131 3.841 3.960 0.019 0.000 0.113 59 G C -0.176 174.730 174.900 0.009 0.000 1.038 59 G CA -0.284 44.835 45.100 0.032 0.000 0.704 59 G HN 0.207 8.538 8.290 0.068 0.000 0.490 60 T N 1.216 115.780 114.554 0.017 0.000 3.060 60 T HA 0.126 4.412 4.350 -0.106 0.000 0.249 60 T C 0.801 175.409 174.700 -0.153 0.000 1.079 60 T CA 0.674 62.724 62.100 -0.083 0.000 1.013 60 T CB 0.253 69.069 68.868 -0.086 0.000 0.975 60 T HN -0.328 7.958 8.240 0.076 0.000 0.518 61 L N 1.010 122.242 121.223 0.014 0.000 2.261 61 L HA -0.168 4.229 4.340 0.096 0.000 0.216 61 L C 0.428 177.342 176.870 0.075 0.000 1.114 61 L CA 1.508 56.410 54.840 0.103 0.000 0.777 61 L CB -0.100 42.081 42.059 0.202 0.000 0.910 61 L HN -0.668 7.566 8.230 0.092 0.051 0.440 62 G N -5.037 103.760 108.800 -0.005 0.000 3.383 62 G HA2 -0.020 3.953 3.960 0.021 0.000 0.251 62 G HA3 -0.020 3.933 3.960 -0.013 0.000 0.251 62 G C -0.656 174.196 174.900 -0.081 0.000 1.203 62 G CA -0.338 44.753 45.100 -0.015 0.000 0.852 62 G HN -0.231 8.005 8.290 -0.017 0.043 0.531 63 K N 0.280 120.555 120.400 -0.209 0.000 2.121 63 K HA -0.089 4.108 4.320 -0.206 0.000 0.203 63 K C 1.085 177.521 176.600 -0.273 0.000 1.041 63 K CA 0.884 56.977 56.287 -0.325 0.000 0.969 63 K CB 0.542 32.706 32.500 -0.559 0.000 0.799 63 K HN -0.480 7.444 8.250 -0.251 0.175 0.456 64 F N -3.332 116.576 119.950 -0.069 0.000 2.657 64 F HA -0.201 4.307 4.527 -0.032 0.000 0.347 64 F C 0.826 176.592 175.800 -0.056 0.000 1.180 64 F CA 0.866 58.835 58.000 -0.052 0.000 1.383 64 F CB -0.045 38.922 39.000 -0.055 0.000 1.077 64 F HN -0.385 7.441 8.300 -0.791 0.000 0.622 65 T N -4.511 110.133 114.554 0.150 0.000 2.773 65 T HA -0.078 4.294 4.350 0.037 0.000 0.337 65 T C 1.220 175.940 174.700 0.032 0.000 1.086 65 T CA -1.161 60.976 62.100 0.061 0.000 0.998 65 T CB 2.133 71.028 68.868 0.045 0.000 1.281 65 T HN -0.109 8.250 8.240 0.198 0.000 0.525 66 V N 0.451 120.368 119.914 0.005 0.000 2.346 66 V HA -0.077 4.029 4.120 -0.022 0.000 0.244 66 V C 0.022 176.093 176.094 -0.039 0.000 1.037 66 V CA 5.985 68.274 62.300 -0.017 0.000 1.029 66 V CB -2.377 29.438 31.823 -0.013 0.000 0.663 66 V HN 0.535 8.730 8.190 0.008 0.000 0.454 67 P HA -0.197 4.200 4.420 -0.038 0.000 0.217 67 P C 1.559 178.812 177.300 -0.078 0.000 1.148 67 P CA 3.101 66.178 63.100 -0.038 0.000 0.828 67 P CB -0.283 31.409 31.700 -0.014 0.000 0.783 68 M N -3.863 115.681 119.600 -0.092 0.000 2.248 68 M HA -0.245 4.108 4.480 -0.212 0.000 0.265 68 M C 1.845 177.896 176.300 -0.414 0.000 1.079 68 M CA 3.340 58.507 55.300 -0.222 0.000 1.150 68 M CB 0.135 32.655 32.600 -0.133 0.000 1.366 68 M HN -0.802 7.440 8.290 -0.042 0.023 0.433 69 L N 0.053 121.125 121.223 -0.252 0.000 2.046 69 L HA -0.476 3.650 4.340 -0.357 0.000 0.208 69 L C 2.133 178.859 176.870 -0.240 0.000 1.077 69 L CA 3.146 57.836 54.840 -0.251 0.000 0.747 69 L CB -0.418 41.577 42.059 -0.107 0.000 0.896 69 L HN -0.444 7.627 8.230 -0.133 0.080 0.432 70 K N -1.995 118.306 120.400 -0.164 0.000 2.160 70 K HA -0.422 3.843 4.320 -0.092 0.000 0.206 70 K C 1.950 178.466 176.600 -0.139 0.000 1.047 70 K CA 3.500 59.717 56.287 -0.117 0.000 0.930 70 K CB -0.549 31.906 32.500 -0.075 0.000 0.720 70 K HN 0.258 8.426 8.250 -0.138 0.000 0.450 71 E N -0.990 119.082 120.200 -0.212 0.000 2.038 71 E HA -0.368 3.926 4.350 -0.093 0.000 0.195 71 E C 1.923 178.418 176.600 -0.174 0.000 1.000 71 E CA 3.705 59.992 56.400 -0.189 0.000 0.803 71 E CB -0.461 29.079 29.700 -0.266 0.000 0.750 71 E HN -0.557 7.521 8.360 -0.258 0.128 0.448 72 A N -0.713 121.906 122.820 -0.335 0.000 1.908 72 A HA -0.275 3.977 4.320 -0.113 0.000 0.218 72 A C 2.340 179.817 177.584 -0.178 0.000 1.181 72 A CA 2.979 54.859 52.037 -0.262 0.000 0.627 72 A CB -0.880 17.882 19.000 -0.397 0.000 0.818 72 A HN -0.444 7.384 8.150 -0.538 0.000 0.445 73 C N -2.496 116.717 119.300 -0.146 0.000 2.429 73 C HA -0.379 4.081 4.460 -0.000 0.000 0.277 73 C C 2.052 177.075 174.990 0.054 0.000 1.262 73 C CA 4.169 63.170 59.018 -0.028 0.000 1.733 73 C CB -1.652 26.069 27.740 -0.032 0.000 2.010 73 C HN -0.342 7.778 8.230 -0.184 0.000 0.483 74 R N -1.146 119.364 120.500 0.018 0.000 2.096 74 R HA -0.305 4.060 4.340 0.042 0.000 0.235 74 R C 2.173 178.524 176.300 0.084 0.000 1.127 74 R CA 3.100 59.224 56.100 0.041 0.000 0.968 74 R CB -0.347 29.961 30.300 0.014 0.000 0.861 74 R HN 0.172 8.332 8.270 -0.030 0.092 0.440 75 A N -1.796 121.093 122.820 0.116 0.000 1.970 75 A HA -0.079 4.312 4.320 0.117 0.000 0.216 75 A C 1.289 179.030 177.584 0.263 0.000 1.170 75 A CA 2.074 54.214 52.037 0.172 0.000 0.645 75 A CB -0.270 18.848 19.000 0.197 0.000 0.816 75 A HN -0.446 7.640 8.150 0.082 0.113 0.447 76 Y N -3.232 117.086 120.300 0.029 0.000 2.420 76 Y HA -0.175 4.375 4.550 -0.001 0.000 0.292 76 Y C 0.907 176.876 175.900 0.115 0.000 1.119 76 Y CA 0.286 58.421 58.100 0.059 0.000 1.229 76 Y CB 1.310 39.830 38.460 0.100 0.000 1.026 76 Y HN -0.329 8.061 8.280 0.354 0.102 0.554 77 G N -2.075 106.858 108.800 0.221 0.000 2.137 77 G HA2 -0.409 3.607 3.960 0.092 0.000 0.237 77 G HA3 -0.409 3.613 3.960 0.103 0.000 0.237 77 G C -0.226 174.742 174.900 0.114 0.000 1.002 77 G CA 0.337 45.514 45.100 0.127 0.000 0.702 77 G HN 0.057 8.367 8.290 0.212 0.107 0.515 78 L N -1.906 119.407 121.223 0.150 0.000 2.600 78 L HA 0.083 4.468 4.340 0.075 0.000 0.221 78 L C 1.068 177.971 176.870 0.054 0.000 1.197 78 L CA -1.249 53.653 54.840 0.103 0.000 0.838 78 L CB 0.095 42.237 42.059 0.138 0.000 1.474 78 L HN -0.885 7.462 8.230 0.196 0.000 0.514 79 K N -0.105 120.316 120.400 0.036 0.000 2.244 79 K HA -0.068 4.263 4.320 0.018 0.000 0.200 79 K C -0.721 175.887 176.600 0.014 0.000 1.052 79 K CA 0.100 56.399 56.287 0.020 0.000 0.980 79 K CB 0.395 32.902 32.500 0.012 0.000 0.838 79 K HN 0.351 8.624 8.250 0.038 0.000 0.481 80 S N -4.181 111.529 115.700 0.016 0.000 3.849 80 S HA -0.205 4.268 4.470 0.005 0.000 0.654 80 S C -1.181 173.420 174.600 0.002 0.000 1.808 80 S CA 1.020 59.223 58.200 0.004 0.000 1.951 80 S CB -0.127 63.069 63.200 -0.006 0.000 0.330 80 S HN -0.376 7.949 8.310 0.025 0.000 1.627 81 G N -1.416 107.383 108.800 -0.003 0.000 2.620 81 G HA2 0.234 4.194 3.960 -0.000 0.000 0.301 81 G HA3 0.234 4.194 3.960 -0.000 0.000 0.301 81 G C -1.002 173.895 174.900 -0.005 0.000 1.347 81 G CA -0.589 44.510 45.100 -0.002 0.000 0.971 81 G HN 0.017 8.303 8.290 -0.008 0.000 0.488 82 L N 2.846 124.067 121.223 -0.004 0.000 2.437 82 L HA 0.002 4.338 4.340 -0.007 0.000 0.243 82 L C -0.059 176.808 176.870 -0.004 0.000 1.346 82 L CA 0.939 55.777 54.840 -0.005 0.000 1.233 82 L CB -1.664 40.393 42.059 -0.003 0.000 1.436 82 L HN 0.450 8.679 8.230 -0.002 0.000 0.416 83 K N 1.252 121.649 120.400 -0.005 0.000 3.060 83 K HA 0.080 4.398 4.320 -0.004 0.000 0.250 83 K C -1.483 175.114 176.600 -0.005 0.000 2.263 83 K CA 0.291 56.576 56.287 -0.004 0.000 1.402 83 K CB 1.695 34.194 32.500 -0.002 0.000 2.541 83 K HN -0.044 8.140 8.250 -0.007 0.062 0.469 84 K N -3.864 116.533 120.400 -0.005 0.000 2.967 84 K HA -0.119 4.197 4.320 -0.008 0.000 0.293 84 K C -0.218 176.380 176.600 -0.003 0.000 3.020 84 K CA 0.881 57.165 56.287 -0.005 0.000 1.602 84 K CB -0.801 31.697 32.500 -0.003 0.000 3.229 84 K HN -0.534 7.714 8.250 -0.004 0.000 0.281 85 Q N 0.715 120.515 119.800 -0.000 0.000 2.217 85 Q HA -0.440 3.903 4.340 0.005 0.000 0.209 85 Q C 1.296 177.300 176.000 0.006 0.000 0.988 85 Q CA 3.690 59.495 55.803 0.004 0.000 0.878 85 Q CB -0.375 28.365 28.738 0.004 0.000 0.909 85 Q HN 0.392 8.661 8.270 -0.001 0.000 0.424 86 E N -1.505 118.697 120.200 0.004 0.000 2.130 86 E HA -0.295 4.061 4.350 0.010 0.000 0.196 86 E C 2.157 178.760 176.600 0.005 0.000 0.998 86 E CA 3.009 59.413 56.400 0.006 0.000 0.806 86 E CB -0.713 28.989 29.700 0.003 0.000 0.738 86 E HN 0.289 8.620 8.360 0.001 0.030 0.459 87 L N -1.206 120.014 121.223 -0.004 0.000 2.017 87 L HA -0.301 4.030 4.340 -0.014 0.000 0.208 87 L C 2.171 179.036 176.870 -0.008 0.000 1.073 87 L CA 3.643 58.474 54.840 -0.016 0.000 0.745 87 L CB -0.344 41.693 42.059 -0.038 0.000 0.894 87 L HN 0.233 8.329 8.230 -0.006 0.130 0.432 88 L N -2.454 118.771 121.223 0.004 0.000 1.990 88 L HA -0.489 3.862 4.340 0.019 0.000 0.213 88 L C 2.458 179.352 176.870 0.039 0.000 1.072 88 L CA 3.374 58.227 54.840 0.022 0.000 0.755 88 L CB -1.777 40.298 42.059 0.028 0.000 0.889 88 L HN -0.802 7.352 8.230 0.003 0.078 0.432 89 E N -0.956 119.266 120.200 0.036 0.000 2.049 89 E HA -0.488 3.895 4.350 0.055 0.000 0.198 89 E C 2.126 178.765 176.600 0.065 0.000 1.007 89 E CA 3.673 60.101 56.400 0.048 0.000 0.809 89 E CB -0.413 29.307 29.700 0.034 0.000 0.749 89 E HN -0.305 8.071 8.360 0.026 0.000 0.450 90 A N -1.025 121.828 122.820 0.054 0.000 1.917 90 A HA -0.277 4.088 4.320 0.075 0.000 0.219 90 A C 2.527 180.194 177.584 0.139 0.000 1.182 90 A CA 3.074 55.157 52.037 0.078 0.000 0.633 90 A CB -0.664 18.369 19.000 0.055 0.000 0.819 90 A HN -0.479 7.693 8.150 0.036 0.000 0.448 91 L N -2.377 118.897 121.223 0.085 0.000 1.988 91 L HA -0.492 3.891 4.340 0.072 0.000 0.207 91 L C 3.083 180.092 176.870 0.233 0.000 1.071 91 L CA 3.336 58.224 54.840 0.080 0.000 0.744 91 L CB -0.242 41.782 42.059 -0.058 0.000 0.893 91 L HN -0.062 8.111 8.230 0.039 0.081 0.433 92 T N 1.477 116.133 114.554 0.170 0.000 2.597 92 T HA -0.461 4.022 4.350 0.222 0.000 0.267 92 T C 2.193 177.026 174.700 0.221 0.000 1.053 92 T CA 4.520 66.734 62.100 0.190 0.000 1.165 92 T CB -0.521 68.420 68.868 0.121 0.000 0.863 92 T HN 0.646 8.835 8.240 0.114 0.119 0.427 93 K N -0.083 120.418 120.400 0.169 0.000 2.127 93 K HA -0.260 4.277 4.320 0.114 -0.149 0.208 93 K C 2.853 179.561 176.600 0.180 0.000 1.047 93 K CA 2.666 59.035 56.287 0.137 0.000 0.927 93 K CB -0.645 31.905 32.500 0.084 0.000 0.716 93 K HN 0.383 8.607 8.250 0.138 0.109 0.450 94 H N -2.096 117.066 119.070 0.155 0.000 2.556 94 H HA -0.057 4.507 4.556 0.013 0.000 0.268 94 H C 0.011 175.362 175.328 0.038 0.000 0.996 94 H CA 0.857 56.969 56.048 0.108 0.000 1.157 94 H CB 0.182 30.110 29.762 0.277 0.000 1.355 94 H HN -0.623 7.743 8.280 0.364 0.132 0.597 95 F N -1.782 118.335 119.950 0.279 0.000 2.790 95 F HA 0.271 4.893 4.527 0.158 0.000 0.347 95 F C -1.673 174.200 175.800 0.121 0.000 1.252 95 F CA -0.089 58.019 58.000 0.180 0.000 1.109 95 F CB 1.605 40.713 39.000 0.180 0.000 1.205 95 F HN 0.035 8.353 8.300 0.404 0.224 0.510 96 Q N 0.516 120.488 119.800 0.287 0.000 2.430 96 Q HA 0.142 4.590 4.340 0.180 0.000 0.253 96 Q C -2.202 173.872 176.000 0.124 0.000 0.945 96 Q CA -0.160 55.754 55.803 0.185 0.000 0.964 96 Q CB 3.745 32.577 28.738 0.156 0.000 1.460 96 Q HN -0.669 7.751 8.270 0.249 0.000 0.428 97 D N 0.000 120.457 120.400 0.095 0.000 6.856 97 D HA 0.000 4.676 4.640 0.059 0.000 0.175 97 D CA 0.000 54.038 54.000 0.064 0.000 0.868 97 D CB 0.000 40.831 40.800 0.052 0.000 0.688 97 D HN 0.000 8.430 8.370 0.100 0.000 0.683