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 1hnr_1_A DATA FIRST_RESID 90 DATA SEQUENCE AQRPAKYSYV DENGETKTWT GQGRTPAVIK KAMDEQGKSL DDFLIKQ 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 90 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 90 A C 0.000 177.584 177.584 0.001 0.000 1.274 90 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 90 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 91 Q N -0.927 118.871 119.800 -0.003 0.000 2.459 91 Q HA -0.322 4.016 4.340 -0.005 0.000 0.322 91 Q C -1.438 174.564 176.000 0.003 0.000 1.427 91 Q CA 0.614 56.416 55.803 -0.001 0.000 0.861 91 Q CB -0.255 28.484 28.738 0.001 0.000 1.137 91 Q HN 0.035 8.301 8.270 -0.006 0.000 0.394 92 R N 0.907 121.407 120.500 -0.000 0.000 2.310 92 R HA 0.371 4.720 4.340 0.014 0.000 0.316 92 R C -2.220 174.079 176.300 -0.002 0.000 1.004 92 R CA -1.927 54.177 56.100 0.007 0.000 0.900 92 R CB 0.021 30.327 30.300 0.010 0.000 1.152 92 R HN -0.095 8.171 8.270 -0.007 0.000 0.513 93 P HA -0.073 4.338 4.420 -0.015 0.000 0.218 93 P C -0.314 176.983 177.300 -0.006 0.000 1.149 93 P CA 0.530 63.629 63.100 -0.002 0.000 0.817 93 P CB 0.333 32.040 31.700 0.012 0.000 0.785 94 A N -2.054 120.778 122.820 0.019 0.000 3.026 94 A HA -0.022 4.311 4.320 0.021 0.000 0.272 94 A C -0.238 177.338 177.584 -0.012 0.000 1.782 94 A CA -0.263 51.793 52.037 0.032 0.000 1.451 94 A CB -1.446 17.616 19.000 0.103 0.000 1.081 94 A HN -0.101 8.047 8.150 0.032 0.021 0.611 95 K N -1.341 119.007 120.400 -0.088 0.000 2.418 95 K HA -0.074 4.199 4.320 -0.078 0.000 0.195 95 K C 0.005 176.476 176.600 -0.214 0.000 1.035 95 K CA 0.484 56.689 56.287 -0.136 0.000 1.003 95 K CB 0.438 32.833 32.500 -0.176 0.000 0.793 95 K HN -0.331 7.811 8.250 -0.099 0.049 0.494 96 Y N -0.839 119.229 120.300 -0.386 0.000 2.359 96 Y HA -0.131 4.173 4.550 -0.411 0.000 0.330 96 Y C -1.364 174.279 175.900 -0.427 0.000 1.143 96 Y CA 1.020 58.718 58.100 -0.671 0.000 1.318 96 Y CB 0.507 37.980 38.460 -1.646 0.000 1.234 96 Y HN -0.516 7.585 8.280 -0.211 0.053 0.522 97 S N 2.144 117.983 115.700 0.231 0.000 2.621 97 S HA 0.688 5.585 4.470 0.448 -0.158 0.302 97 S C -1.201 173.930 174.600 0.886 0.000 1.093 97 S CA -2.425 56.041 58.200 0.443 0.000 1.017 97 S CB 1.802 65.128 63.200 0.209 0.000 1.077 97 S HN 0.298 8.683 8.310 0.310 0.111 0.517 98 Y N 2.536 123.209 120.300 0.622 0.000 2.524 98 Y HA 0.436 5.419 4.550 0.723 0.000 0.344 98 Y C -2.533 173.560 175.900 0.323 0.000 1.012 98 Y CA -1.930 56.464 58.100 0.489 0.000 1.068 98 Y CB 2.339 40.885 38.460 0.143 0.000 1.249 98 Y HN 0.707 9.122 8.280 0.225 0.000 0.468 99 V N 2.414 122.570 119.914 0.403 0.000 2.623 99 V HA 0.158 4.287 4.120 0.015 0.000 0.304 99 V C -1.479 174.771 176.094 0.259 0.000 1.054 99 V CA -1.122 61.292 62.300 0.190 0.000 0.882 99 V CB 3.460 35.353 31.823 0.116 0.000 1.002 99 V HN 0.033 8.590 8.190 0.612 0.000 0.424 100 D N 5.721 126.245 120.400 0.207 0.000 2.595 100 D HA 0.041 4.781 4.640 0.166 0.000 0.268 100 D C 0.121 176.480 176.300 0.099 0.000 1.181 100 D CA -1.696 52.407 54.000 0.171 0.000 1.085 100 D CB 1.130 42.046 40.800 0.195 0.000 1.186 100 D HN -0.170 8.289 8.370 0.148 0.000 0.621 101 E N -2.002 118.243 120.200 0.075 0.000 2.077 101 E HA -0.236 4.142 4.350 0.046 0.000 0.193 101 E C 1.292 177.917 176.600 0.043 0.000 0.989 101 E CA 2.337 58.767 56.400 0.050 0.000 0.800 101 E CB -0.053 29.670 29.700 0.039 0.000 0.746 101 E HN 0.313 8.718 8.360 0.076 0.000 0.452 102 N N -3.055 115.674 118.700 0.049 0.000 2.106 102 N HA -0.138 4.620 4.740 0.029 0.000 0.188 102 N C 0.639 176.166 175.510 0.030 0.000 1.029 102 N CA 1.026 54.099 53.050 0.038 0.000 0.848 102 N CB 0.758 39.272 38.487 0.045 0.000 1.007 102 N HN -0.248 8.583 8.380 0.062 -0.413 0.423 103 G N -3.006 105.814 108.800 0.034 0.000 2.338 103 G HA2 -0.297 3.669 3.960 0.010 0.000 0.115 103 G HA3 -0.297 3.665 3.960 0.002 0.000 0.115 103 G C -0.753 174.133 174.900 -0.024 0.000 1.053 103 G CA -0.499 44.605 45.100 0.007 0.000 0.733 103 G HN -0.124 8.603 8.290 0.058 -0.403 0.482 104 E N 1.974 122.159 120.200 -0.024 0.000 1.999 104 E HA -0.018 4.297 4.350 -0.058 0.000 0.296 104 E C -0.553 175.827 176.600 -0.367 0.000 1.187 104 E CA -1.311 55.030 56.400 -0.097 0.000 1.229 104 E CB -1.228 28.510 29.700 0.064 0.000 1.131 104 E HN 0.480 9.327 8.360 0.039 -0.463 0.478 105 T N 4.944 119.361 114.554 -0.228 0.000 3.416 105 T HA -0.070 4.327 4.350 -0.290 -0.221 0.247 105 T C -0.401 174.160 174.700 -0.232 0.000 0.973 105 T CA 1.356 63.317 62.100 -0.231 0.000 1.166 105 T CB -0.504 68.305 68.868 -0.100 0.000 1.040 105 T HN -0.072 8.046 8.240 -0.125 0.047 0.746 106 K N 4.590 124.733 120.400 -0.429 0.000 2.433 106 K HA 0.398 4.684 4.320 -0.057 0.000 0.252 106 K C -1.090 175.532 176.600 0.038 0.000 1.015 106 K CA -2.163 54.028 56.287 -0.160 0.000 0.860 106 K CB 3.813 36.281 32.500 -0.054 0.000 1.359 106 K HN -0.193 7.473 8.250 -0.939 0.021 0.452 107 T N -1.109 113.561 114.554 0.194 0.000 2.855 107 T HA -0.002 4.696 4.350 0.289 -0.174 0.314 107 T C 0.623 175.675 174.700 0.587 0.000 1.077 107 T CA 1.024 63.310 62.100 0.310 0.000 1.095 107 T CB 0.254 69.232 68.868 0.184 0.000 0.987 107 T HN 0.050 8.371 8.240 0.136 0.000 0.546 108 W N 3.529 125.002 121.300 0.289 0.000 2.352 108 W HA -0.282 4.534 4.660 0.261 0.000 0.322 108 W C 0.983 177.568 176.519 0.109 0.000 1.208 108 W CA 2.183 59.653 57.345 0.208 0.000 1.286 108 W CB -0.843 28.688 29.460 0.119 0.000 1.167 108 W HN 0.581 9.082 8.180 0.535 0.000 0.469 109 T N -3.633 111.129 114.554 0.347 0.000 1.267 109 T HA -0.503 3.948 4.350 0.170 0.000 0.760 109 T C 1.327 176.105 174.700 0.131 0.000 0.998 109 T CA 1.595 63.812 62.100 0.195 0.000 3.981 109 T CB -0.026 68.937 68.868 0.159 0.000 2.261 109 T HN -0.219 8.248 8.240 0.378 0.000 0.400 110 G N -0.012 108.838 108.800 0.082 0.000 5.206 110 G HA2 -0.433 3.547 3.960 0.032 0.000 0.328 110 G HA3 -0.433 3.535 3.960 0.013 0.000 0.328 110 G C 0.233 175.151 174.900 0.030 0.000 1.382 110 G CA 2.104 47.227 45.100 0.037 0.000 0.994 110 G HN 0.273 8.614 8.290 0.085 0.000 0.800 111 Q N 3.666 123.481 119.800 0.024 0.000 2.157 111 Q HA 0.118 4.472 4.340 0.023 0.000 0.235 111 Q C 0.352 176.382 176.000 0.050 0.000 0.803 111 Q CA -0.644 55.171 55.803 0.020 0.000 0.967 111 Q CB 1.389 30.120 28.738 -0.012 0.000 1.150 111 Q HN -0.217 8.044 8.270 0.018 0.020 0.482 112 G N 1.710 110.569 108.800 0.098 0.000 2.422 112 G HA2 -0.405 3.736 3.960 0.302 0.000 0.290 112 G HA3 -0.405 3.648 3.960 0.154 0.000 0.290 112 G C -1.258 173.733 174.900 0.151 0.000 1.059 112 G CA 0.437 45.645 45.100 0.181 0.000 1.242 112 G HN -0.146 8.106 8.290 0.098 0.097 0.520 113 R N 1.532 122.079 120.500 0.078 0.000 2.829 113 R HA 0.314 4.673 4.340 0.032 0.000 0.267 113 R C -2.021 174.070 176.300 -0.349 0.000 1.051 113 R CA -1.704 54.364 56.100 -0.053 0.000 0.927 113 R CB 1.668 31.920 30.300 -0.080 0.000 1.292 113 R HN -0.211 8.085 8.270 0.044 0.000 0.445 114 T N 1.192 115.524 114.554 -0.369 0.000 3.155 114 T HA 0.402 4.225 4.350 -0.879 0.000 0.384 114 T C -1.286 173.194 174.700 -0.367 0.000 1.351 114 T CA -2.058 59.709 62.100 -0.554 0.000 1.198 114 T CB 0.483 69.073 68.868 -0.463 0.000 1.106 114 T HN 0.229 8.336 8.240 -0.222 0.000 0.564 115 P HA -0.027 4.272 4.420 -0.201 0.000 0.208 115 P C -0.438 176.731 177.300 -0.218 0.000 1.203 115 P CA 1.895 64.843 63.100 -0.254 0.000 0.920 115 P CB 0.443 31.990 31.700 -0.255 0.000 0.769 116 A N -6.319 116.363 122.820 -0.230 0.000 1.792 116 A HA 0.043 4.271 4.320 -0.154 0.000 0.189 116 A C 0.664 178.156 177.584 -0.153 0.000 1.926 116 A CA 0.874 52.812 52.037 -0.165 0.000 1.493 116 A CB -0.383 18.547 19.000 -0.117 0.000 1.554 116 A HN -0.266 7.716 8.150 -0.279 0.000 0.340 117 V N 1.968 121.781 119.914 -0.169 0.000 2.250 117 V HA -0.502 3.595 4.120 -0.038 0.000 0.250 117 V C 1.747 177.801 176.094 -0.067 0.000 1.060 117 V CA 4.537 66.781 62.300 -0.093 0.000 1.030 117 V CB -0.321 31.439 31.823 -0.106 0.000 0.643 117 V HN 0.055 8.120 8.190 -0.209 0.000 0.445 118 I N -1.449 118.985 120.570 -0.225 0.000 2.163 118 I HA -0.502 3.595 4.170 -0.122 0.000 0.243 118 I C 1.899 177.878 176.117 -0.231 0.000 1.085 118 I CA 4.702 65.796 61.300 -0.343 0.000 1.347 118 I CB -0.573 36.961 38.000 -0.776 0.000 1.044 118 I HN -0.134 7.863 8.210 -0.355 0.000 0.408 119 K N -0.740 119.530 120.400 -0.218 0.000 2.063 119 K HA -0.417 3.833 4.320 -0.116 0.000 0.208 119 K C 2.158 178.750 176.600 -0.014 0.000 1.048 119 K CA 4.093 60.311 56.287 -0.115 0.000 0.928 119 K CB -0.667 31.760 32.500 -0.122 0.000 0.713 119 K HN -0.062 8.025 8.250 -0.272 0.000 0.442 120 K N -0.566 119.830 120.400 -0.007 0.000 2.002 120 K HA -0.353 3.980 4.320 0.021 0.000 0.209 120 K C 1.978 178.633 176.600 0.091 0.000 1.048 120 K CA 3.256 59.561 56.287 0.031 0.000 0.930 120 K CB -0.003 32.508 32.500 0.018 0.000 0.714 120 K HN 0.117 8.340 8.250 -0.044 0.000 0.438 121 A N -0.499 122.416 122.820 0.158 0.000 1.940 121 A HA -0.252 4.158 4.320 0.150 0.000 0.219 121 A C 2.352 180.111 177.584 0.291 0.000 1.176 121 A CA 2.909 55.089 52.037 0.237 0.000 0.631 121 A CB -0.660 18.565 19.000 0.374 0.000 0.814 121 A HN 0.072 8.306 8.150 0.139 0.000 0.446 122 M N -1.371 118.463 119.600 0.390 0.000 2.099 122 M HA -0.417 4.392 4.480 0.455 -0.057 0.262 122 M C 2.046 178.450 176.300 0.174 0.000 1.067 122 M CA 4.134 59.651 55.300 0.362 0.000 1.124 122 M CB 0.034 32.807 32.600 0.288 0.000 1.353 122 M HN 0.221 8.611 8.290 0.323 0.094 0.410 123 D N -0.761 119.706 120.400 0.113 0.000 2.097 123 D HA -0.221 4.458 4.640 0.065 0.000 0.195 123 D C 1.940 178.277 176.300 0.062 0.000 0.989 123 D CA 2.869 56.910 54.000 0.069 0.000 0.827 123 D CB 0.270 41.096 40.800 0.043 0.000 0.966 123 D HN -0.034 8.399 8.370 0.105 0.000 0.456 124 E N -2.078 118.161 120.200 0.065 0.000 2.077 124 E HA -0.261 4.112 4.350 0.037 0.000 0.193 124 E C 0.973 177.600 176.600 0.044 0.000 0.989 124 E CA 2.053 58.482 56.400 0.049 0.000 0.800 124 E CB 0.582 30.311 29.700 0.049 0.000 0.746 124 E HN -0.127 8.280 8.360 0.078 0.000 0.452 125 Q N -2.717 117.116 119.800 0.055 0.000 2.274 125 Q HA 0.091 4.445 4.340 0.023 0.000 0.172 125 Q C 0.195 176.222 176.000 0.044 0.000 0.613 125 Q CA -0.467 55.355 55.803 0.031 0.000 0.789 125 Q CB 1.939 30.678 28.738 0.001 0.000 1.125 125 Q HN -0.167 8.047 8.270 0.083 0.107 0.501 126 G N 1.477 110.309 108.800 0.053 0.000 2.247 126 G HA2 -0.322 3.671 3.960 0.055 0.000 0.265 126 G HA3 -0.322 3.873 3.960 0.189 -0.122 0.265 126 G C 0.114 175.049 174.900 0.059 0.000 0.861 126 G CA 0.929 46.089 45.100 0.099 0.000 1.289 126 G HN -0.271 8.038 8.290 0.031 0.000 0.403 127 K N -0.494 119.910 120.400 0.005 0.000 2.001 127 K HA -0.249 4.083 4.320 0.020 0.000 0.208 127 K C 0.492 177.112 176.600 0.034 0.000 1.048 127 K CA 1.630 57.924 56.287 0.012 0.000 0.932 127 K CB 0.827 33.319 32.500 -0.014 0.000 0.715 127 K HN 0.260 8.927 8.250 -0.045 -0.444 0.437 128 S N -4.789 110.934 115.700 0.039 0.000 2.752 128 S HA 0.124 4.645 4.470 0.086 0.000 0.284 128 S C 0.041 174.719 174.600 0.130 0.000 1.189 128 S CA -1.561 56.683 58.200 0.072 0.000 0.835 128 S CB 0.783 64.008 63.200 0.042 0.000 1.192 128 S HN -0.249 8.418 8.310 0.004 -0.354 0.506 129 L N 1.101 122.421 121.223 0.163 0.000 2.201 129 L HA -0.223 4.366 4.340 0.416 0.000 0.212 129 L C 0.663 177.661 176.870 0.213 0.000 1.105 129 L CA 2.596 57.597 54.840 0.268 0.000 0.775 129 L CB -0.146 42.044 42.059 0.219 0.000 0.913 129 L HN 0.554 8.857 8.230 0.122 0.000 0.440 130 D N -1.495 118.953 120.400 0.081 0.000 2.221 130 D HA -0.250 4.538 4.640 0.002 -0.147 0.204 130 D C 1.066 177.354 176.300 -0.020 0.000 0.982 130 D CA 3.207 57.217 54.000 0.016 0.000 0.857 130 D CB -0.592 40.202 40.800 -0.010 0.000 0.934 130 D HN -0.498 7.886 8.370 0.065 0.025 0.475 131 D N -1.796 118.551 120.400 -0.089 0.000 2.221 131 D HA -0.216 4.275 4.640 -0.248 0.000 0.204 131 D C 0.866 176.890 176.300 -0.459 0.000 0.982 131 D CA 2.753 56.549 54.000 -0.340 0.000 0.857 131 D CB 0.050 40.519 40.800 -0.552 0.000 0.934 131 D HN -0.512 7.692 8.370 -0.032 0.146 0.475 132 F N -3.962 116.115 119.950 0.211 0.000 2.577 132 F HA 0.055 4.804 4.527 0.293 -0.046 0.276 132 F C -0.111 175.828 175.800 0.233 0.000 1.032 132 F CA 0.834 59.033 58.000 0.332 0.000 1.297 132 F CB 1.805 41.124 39.000 0.532 0.000 1.061 132 F HN -0.348 7.935 8.300 0.225 0.152 0.680 133 L N 1.006 122.370 121.223 0.235 0.000 2.319 133 L HA 0.154 4.264 4.340 -0.383 0.000 0.280 133 L C 0.347 177.147 176.870 -0.118 0.000 1.099 133 L CA -0.666 54.033 54.840 -0.235 0.000 0.828 133 L CB 1.097 42.826 42.059 -0.551 0.000 1.150 133 L HN 0.127 8.466 8.230 0.352 0.103 0.442 134 I N 3.135 123.629 120.570 -0.127 0.000 3.309 134 I HA 0.059 4.196 4.170 -0.055 0.000 0.287 134 I C -0.740 175.321 176.117 -0.094 0.000 1.221 134 I CA -0.392 60.859 61.300 -0.081 0.000 1.575 134 I CB -2.746 35.216 38.000 -0.063 0.000 1.254 134 I HN 0.366 8.474 8.210 -0.170 0.000 0.600 135 K N -1.612 118.727 120.400 -0.103 0.000 11.046 135 K HA -0.479 3.790 4.320 -0.085 0.000 0.528 135 K C -0.246 176.290 176.600 -0.108 0.000 0.384 135 K CA 3.004 59.237 56.287 -0.090 0.000 1.939 135 K CB -1.956 30.507 32.500 -0.060 0.000 0.775 135 K HN 0.307 8.385 8.250 -0.107 0.107 1.232 136 Q N 0.000 119.744 119.800 -0.094 0.000 0.000 136 Q HA 0.000 4.292 4.340 -0.081 0.000 0.000 136 Q CA 0.000 55.749 55.803 -0.090 0.000 0.000 136 Q CB 0.000 28.698 28.738 -0.066 0.000 0.000 136 Q HN 0.000 8.187 8.270 -0.080 0.035 0.000