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 1vib_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASATWGAAYX AcENNcRKKY DLcIRcQGKW AGKRGKcAAH cIIQKNNcKG DATA SEQUENCE KcKKE 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 1 A HA 0.000 4.290 4.320 -0.050 0.000 0.244 1 A C 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 2 S N 0.295 115.968 115.700 -0.045 0.000 4.193 2 S HA 0.110 4.558 4.470 -0.037 0.000 0.211 2 S C 0.337 174.923 174.600 -0.024 0.000 1.162 2 S CA 0.242 58.426 58.200 -0.027 0.000 1.039 2 S CB 0.750 63.953 63.200 0.005 0.000 1.371 2 S HN 0.111 8.395 8.310 -0.043 0.000 0.550 3 A N 5.225 128.051 122.820 0.009 0.000 3.091 3 A HA 0.209 4.612 4.320 0.139 0.000 0.264 3 A C -1.073 176.513 177.584 0.003 0.000 1.673 3 A CA 0.103 52.179 52.037 0.066 0.000 1.362 3 A CB -1.293 17.760 19.000 0.089 0.000 1.137 3 A HN -0.005 8.150 8.150 0.009 0.000 0.617 4 T N 3.137 117.594 114.554 -0.162 0.000 3.400 4 T HA 0.193 4.470 4.350 -0.122 0.000 0.362 4 T C -1.294 173.138 174.700 -0.448 0.000 1.823 4 T CA 0.345 62.290 62.100 -0.258 0.000 1.374 4 T CB -1.371 67.317 68.868 -0.300 0.000 1.130 4 T HN -0.099 7.931 8.240 -0.230 0.071 0.744 5 W N 2.417 123.722 121.300 0.008 0.000 3.021 5 W HA 0.191 4.808 4.660 -0.072 0.000 0.337 5 W C -0.435 176.003 176.519 -0.135 0.000 1.171 5 W CA -0.428 56.901 57.345 -0.027 0.000 1.060 5 W CB 2.386 31.922 29.460 0.126 0.000 1.472 5 W HN -0.566 7.698 8.180 0.141 0.000 0.594 6 G N -1.181 107.512 108.800 -0.179 0.000 2.391 6 G HA2 -0.245 2.919 3.960 -1.326 0.000 0.204 6 G HA3 -0.245 3.635 3.960 -0.133 0.000 0.204 6 G C -1.086 173.517 174.900 -0.495 0.000 1.012 6 G CA -0.317 44.447 45.100 -0.560 0.000 0.651 6 G HN -0.132 8.021 8.290 -0.228 0.000 0.494 7 A N -0.416 122.259 122.820 -0.241 0.000 2.275 7 A HA -0.009 4.235 4.320 -0.128 0.000 0.212 7 A C 0.418 177.937 177.584 -0.108 0.000 1.201 7 A CA 0.328 52.284 52.037 -0.135 0.000 0.843 7 A CB 0.021 18.980 19.000 -0.068 0.000 0.873 7 A HN -0.000 8.000 8.150 -0.139 0.066 0.492 8 A N -1.094 121.621 122.820 -0.175 0.000 1.963 8 A HA 0.027 4.365 4.320 0.031 0.000 0.207 8 A C -0.780 176.768 177.584 -0.060 0.000 1.243 8 A CA 0.856 52.875 52.037 -0.031 0.000 0.728 8 A CB -0.023 19.070 19.000 0.154 0.000 0.895 8 A HN -0.179 7.660 8.150 -0.362 0.094 0.467 12 c N 1.482 120.149 118.600 0.113 0.000 2.397 12 c HA -0.416 4.183 4.570 0.050 0.000 0.279 12 c C -0.037 174.089 174.090 0.060 0.000 1.206 12 c CA 3.271 59.646 56.329 0.078 0.000 1.818 12 c CB -0.902 41.653 42.510 0.076 0.000 2.087 12 c HN 0.333 8.564 8.230 0.140 0.083 0.488 13 E N -2.491 117.768 120.200 0.098 0.000 2.256 13 E HA 0.010 4.388 4.350 0.047 0.000 0.198 13 E C 2.070 178.715 176.600 0.074 0.000 0.908 13 E CA 1.757 58.203 56.400 0.077 0.000 0.915 13 E CB 0.580 30.346 29.700 0.110 0.000 0.890 13 E HN -0.170 8.223 8.360 0.145 0.054 0.484 14 N N 1.296 120.046 118.700 0.082 0.000 2.137 14 N HA -0.425 4.357 4.740 0.070 0.000 0.190 14 N C 1.801 177.349 175.510 0.063 0.000 1.017 14 N CA 3.223 56.315 53.050 0.069 0.000 0.859 14 N CB -0.404 38.119 38.487 0.061 0.000 1.002 14 N HN 0.217 8.603 8.380 0.100 0.054 0.428 15 N N 0.151 118.886 118.700 0.058 0.000 2.137 15 N HA -0.292 4.475 4.740 0.045 0.000 0.190 15 N C 1.732 177.278 175.510 0.059 0.000 1.017 15 N CA 2.931 56.011 53.050 0.050 0.000 0.859 15 N CB -1.045 37.468 38.487 0.044 0.000 1.002 15 N HN 0.522 8.810 8.380 0.062 0.129 0.428 16 c N -0.288 118.351 118.600 0.066 0.000 2.514 16 c HA 0.070 4.690 4.570 0.084 0.000 0.271 16 c C 1.773 175.937 174.090 0.124 0.000 1.399 16 c CA 1.675 58.053 56.329 0.083 0.000 1.765 16 c CB -1.505 41.043 42.510 0.064 0.000 1.893 16 c HN 0.133 8.274 8.230 0.061 0.126 0.531 17 R N 1.616 122.184 120.500 0.113 0.000 2.057 17 R HA -0.360 4.116 4.340 0.227 0.000 0.229 17 R C 1.702 178.096 176.300 0.157 0.000 1.136 17 R CA 3.854 60.053 56.100 0.165 0.000 0.952 17 R CB -0.380 29.989 30.300 0.115 0.000 0.848 17 R HN 0.032 8.167 8.270 0.087 0.187 0.430 18 K N -0.838 119.613 120.400 0.084 0.000 1.991 18 K HA -0.346 3.982 4.320 0.014 0.000 0.212 18 K C 2.328 178.944 176.600 0.027 0.000 1.049 18 K CA 3.170 59.478 56.287 0.035 0.000 0.932 18 K CB -0.373 32.143 32.500 0.027 0.000 0.717 18 K HN -0.103 8.193 8.250 0.076 0.000 0.441 19 K N -0.939 119.494 120.400 0.054 0.000 2.049 19 K HA -0.383 3.955 4.320 0.030 0.000 0.219 19 K C 2.164 178.803 176.600 0.066 0.000 1.056 19 K CA 2.899 59.219 56.287 0.056 0.000 0.946 19 K CB -0.384 32.162 32.500 0.077 0.000 0.723 19 K HN -0.284 7.898 8.250 0.061 0.105 0.453 20 Y N -2.380 117.920 120.300 -0.000 0.000 2.139 20 Y HA -0.371 4.245 4.550 -0.013 -0.073 0.282 20 Y C 2.039 177.914 175.900 -0.041 0.000 1.179 20 Y CA 2.867 60.958 58.100 -0.015 0.000 1.161 20 Y CB -0.500 37.956 38.460 -0.006 0.000 0.970 20 Y HN 0.187 8.481 8.280 0.231 0.124 0.511 21 D N -2.595 117.537 120.400 -0.446 0.000 2.323 21 D HA -0.041 4.120 4.640 -0.799 0.000 0.209 21 D C 1.137 177.282 176.300 -0.258 0.000 0.973 21 D CA 2.834 56.520 54.000 -0.523 0.000 0.874 21 D CB 0.439 41.027 40.800 -0.353 0.000 0.930 21 D HN -0.251 7.927 8.370 -0.148 0.103 0.521 22 L N -3.102 118.033 121.223 -0.147 0.000 2.640 22 L HA 0.149 4.435 4.340 -0.089 0.000 0.230 22 L C 0.128 176.961 176.870 -0.061 0.000 1.123 22 L CA 0.094 54.885 54.840 -0.082 0.000 0.900 22 L CB 0.141 42.178 42.059 -0.037 0.000 1.146 22 L HN -0.222 7.737 8.230 -0.113 0.203 0.484 23 c N -1.214 117.335 118.600 -0.086 0.000 2.935 23 c HA 0.045 4.618 4.570 0.005 0.000 0.308 23 c C 0.469 174.461 174.090 -0.165 0.000 1.263 23 c CA -0.560 55.737 56.329 -0.052 0.000 1.738 23 c CB 1.032 43.541 42.510 -0.002 0.000 2.237 23 c HN -0.291 7.665 8.230 -0.134 0.194 0.600 24 I N 3.384 123.799 120.570 -0.258 0.000 2.532 24 I HA -0.134 3.791 4.170 -0.616 -0.124 0.302 24 I C -0.794 175.154 176.117 -0.282 0.000 1.176 24 I CA 0.792 61.860 61.300 -0.386 0.000 1.975 24 I CB -1.397 36.398 38.000 -0.342 0.000 1.536 24 I HN -0.584 7.476 8.210 -0.250 0.000 0.919 25 R N 6.435 126.794 120.500 -0.236 0.000 4.231 25 R HA 0.248 4.572 4.340 -0.027 0.000 0.250 25 R C -0.629 175.700 176.300 0.048 0.000 1.600 25 R CA -2.913 53.186 56.100 -0.002 0.000 1.523 25 R CB -2.883 27.515 30.300 0.164 0.000 1.422 25 R HN 0.435 8.457 8.270 -0.327 0.052 0.759 26 c N -1.331 117.203 118.600 -0.111 0.000 2.413 26 c HA -0.323 4.240 4.570 -0.012 0.000 0.292 26 c C -1.022 173.134 174.090 0.110 0.000 1.435 26 c CA 1.399 57.720 56.329 -0.014 0.000 1.791 26 c CB -1.040 41.426 42.510 -0.073 0.000 1.784 26 c HN -0.180 7.862 8.230 -0.172 0.085 0.548 27 Q N -2.463 117.388 119.800 0.084 0.000 2.266 27 Q HA 0.053 4.438 4.340 0.076 0.000 0.261 27 Q C 1.042 177.100 176.000 0.096 0.000 0.985 27 Q CA -0.790 55.058 55.803 0.075 0.000 0.873 27 Q CB 1.283 30.042 28.738 0.036 0.000 1.306 27 Q HN -0.635 7.576 8.270 0.052 0.090 0.447 28 G N 3.497 112.340 108.800 0.072 0.000 3.581 28 G HA2 -0.584 3.400 3.960 0.039 0.000 0.336 28 G HA3 -0.584 3.406 3.960 0.049 0.000 0.336 28 G C 0.959 175.900 174.900 0.069 0.000 1.259 28 G CA 1.780 46.914 45.100 0.057 0.000 1.001 28 G HN 0.453 8.779 8.290 0.060 0.000 0.662 29 K N 4.745 125.203 120.400 0.096 0.000 2.034 29 K HA -0.259 4.060 4.320 -0.002 0.000 0.214 29 K C 0.822 177.440 176.600 0.029 0.000 1.051 29 K CA 2.523 58.857 56.287 0.078 0.000 0.931 29 K CB 0.248 32.865 32.500 0.195 0.000 0.715 29 K HN -0.294 8.006 8.250 0.100 0.010 0.446 30 W N -3.507 117.782 121.300 -0.018 0.000 2.817 30 W HA 0.136 4.791 4.660 -0.009 0.000 0.433 30 W C -1.390 175.127 176.519 -0.003 0.000 0.838 30 W CA -1.783 55.556 57.345 -0.010 0.000 2.356 30 W CB -1.160 28.293 29.460 -0.011 0.000 1.216 30 W HN -0.185 8.245 8.180 0.418 0.000 0.793 31 A N 1.079 123.980 122.820 0.134 0.000 3.311 31 A HA -0.244 4.132 4.320 0.092 0.000 0.285 31 A C 0.422 178.053 177.584 0.077 0.000 2.091 31 A CA 1.278 53.366 52.037 0.086 0.000 1.442 31 A CB -2.197 16.829 19.000 0.042 0.000 0.870 31 A HN 0.106 8.144 8.150 0.089 0.165 0.583 32 G N 2.140 111.004 108.800 0.108 0.000 2.284 32 G HA2 -0.238 3.770 3.960 0.079 0.000 0.201 32 G HA3 -0.238 3.762 3.960 0.066 0.000 0.201 32 G C 0.526 175.504 174.900 0.132 0.000 0.998 32 G CA -0.085 45.070 45.100 0.091 0.000 0.651 32 G HN 0.365 8.707 8.290 0.137 0.031 0.489 33 K N 2.039 122.562 120.400 0.203 0.000 2.525 33 K HA 0.015 4.467 4.320 0.220 0.000 0.192 33 K C 1.265 178.116 176.600 0.418 0.000 1.029 33 K CA -1.025 55.455 56.287 0.322 0.000 1.029 33 K CB -0.681 32.002 32.500 0.305 0.000 0.814 33 K HN -0.003 8.154 8.250 0.203 0.215 0.503 34 R N 0.783 121.432 120.500 0.249 0.000 2.234 34 R HA -0.396 3.973 4.340 0.047 0.000 0.241 34 R C 1.586 177.925 176.300 0.065 0.000 1.115 34 R CA 2.823 58.986 56.100 0.105 0.000 0.913 34 R CB -1.287 29.052 30.300 0.065 0.000 0.911 34 R HN -0.604 7.678 8.270 0.212 0.115 0.430 35 G N -3.043 105.811 108.800 0.089 0.000 2.606 35 G HA2 -0.345 3.641 3.960 0.043 0.000 0.223 35 G HA3 -0.345 3.664 3.960 0.082 0.000 0.223 35 G C 1.524 176.475 174.900 0.085 0.000 1.106 35 G CA 2.334 47.477 45.100 0.073 0.000 0.745 35 G HN 0.500 8.848 8.290 0.097 0.000 0.597 36 K N -1.744 118.757 120.400 0.168 0.000 2.370 36 K HA 0.327 4.739 4.320 0.155 0.000 0.194 36 K C 1.913 178.473 176.600 -0.066 0.000 1.070 36 K CA 0.559 56.988 56.287 0.238 0.000 0.998 36 K CB 1.153 33.942 32.500 0.481 0.000 0.911 36 K HN 0.226 8.461 8.250 0.237 0.157 0.533 37 c N -1.030 117.269 118.600 -0.502 0.000 2.403 37 c HA -0.176 1.829 4.570 -4.276 0.000 0.277 37 c C 1.815 175.398 174.090 -0.845 0.000 1.248 37 c CA 1.390 56.640 56.329 -1.799 0.000 1.762 37 c CB -2.326 39.521 42.510 -1.106 0.000 2.014 37 c HN -0.182 7.808 8.230 -0.031 0.221 0.486 38 A N 1.319 123.921 122.820 -0.365 0.000 1.909 38 A HA -0.265 3.981 4.320 -0.124 0.000 0.215 38 A C 1.204 178.779 177.584 -0.016 0.000 1.392 38 A CA 2.456 54.417 52.037 -0.127 0.000 0.599 38 A CB -0.561 18.406 19.000 -0.056 0.000 1.029 38 A HN -0.222 7.739 8.150 -0.282 0.019 0.480 39 A N -0.382 122.445 122.820 0.011 0.000 1.916 39 A HA -0.499 3.829 4.320 0.014 0.000 0.224 39 A C 1.837 179.469 177.584 0.080 0.000 1.366 39 A CA 3.276 55.334 52.037 0.036 0.000 0.692 39 A CB -1.527 17.499 19.000 0.043 0.000 0.841 39 A HN 0.162 8.312 8.150 0.001 0.000 0.480 40 H N -0.823 118.261 119.070 0.023 0.000 2.292 40 H HA -0.332 4.294 4.556 0.116 0.000 0.292 40 H C 2.232 177.605 175.328 0.075 0.000 1.100 40 H CA 3.546 59.654 56.048 0.101 0.000 1.238 40 H CB -0.434 29.505 29.762 0.293 0.000 1.355 40 H HN -0.124 8.162 8.280 0.167 0.094 0.484 41 c N -2.672 116.073 118.600 0.241 0.000 2.435 41 c HA -0.166 4.722 4.570 0.263 -0.160 0.279 41 c C 1.966 176.222 174.090 0.277 0.000 1.321 41 c CA 2.649 59.126 56.329 0.247 0.000 1.752 41 c CB -1.328 41.249 42.510 0.111 0.000 1.959 41 c HN -0.252 7.943 8.230 0.061 0.072 0.500 42 I N 1.659 122.288 120.570 0.099 0.000 2.252 42 I HA -0.532 2.984 4.170 -1.090 0.000 0.245 42 I C 1.294 177.284 176.117 -0.212 0.000 1.102 42 I CA 4.058 65.121 61.300 -0.394 0.000 1.385 42 I CB 0.309 38.107 38.000 -0.337 0.000 1.064 42 I HN -0.142 8.038 8.210 0.131 0.109 0.414 43 I N -2.013 118.520 120.570 -0.061 0.000 2.657 43 I HA -0.580 3.547 4.170 -0.071 0.000 0.261 43 I C 1.683 177.793 176.117 -0.010 0.000 1.212 43 I CA 3.311 64.586 61.300 -0.041 0.000 1.453 43 I CB -1.019 36.965 38.000 -0.027 0.000 1.092 43 I HN 0.016 8.221 8.210 -0.007 0.000 0.452 44 Q N -0.463 119.358 119.800 0.036 0.000 1.961 44 Q HA -0.286 4.091 4.340 0.061 0.000 0.197 44 Q C 1.648 177.659 176.000 0.017 0.000 0.977 44 Q CA 3.157 58.998 55.803 0.064 0.000 0.830 44 Q CB -0.606 28.213 28.738 0.135 0.000 0.896 44 Q HN -0.389 7.718 8.270 0.056 0.197 0.437 45 K N -0.168 120.232 120.400 0.000 0.000 2.189 45 K HA -0.436 3.904 4.320 0.034 0.000 0.207 45 K C 2.360 178.930 176.600 -0.049 0.000 1.046 45 K CA 3.301 59.575 56.287 -0.021 0.000 0.928 45 K CB -0.377 32.063 32.500 -0.099 0.000 0.720 45 K HN -0.699 7.564 8.250 0.023 0.000 0.458 46 N N -2.484 116.166 118.700 -0.083 0.000 2.290 46 N HA -0.150 4.555 4.740 -0.059 0.000 0.179 46 N C 1.624 177.112 175.510 -0.037 0.000 1.016 46 N CA 2.362 55.372 53.050 -0.066 0.000 0.871 46 N CB -0.520 37.915 38.487 -0.087 0.000 0.987 46 N HN -0.314 7.964 8.380 -0.112 0.034 0.431 47 N N 0.924 119.608 118.700 -0.027 0.000 2.120 47 N HA -0.117 4.608 4.740 -0.024 0.000 0.188 47 N C 2.283 177.781 175.510 -0.020 0.000 1.024 47 N CA 2.535 55.573 53.050 -0.019 0.000 0.852 47 N CB 0.024 38.507 38.487 -0.007 0.000 1.003 47 N HN -0.202 7.960 8.380 -0.025 0.203 0.424 48 c N 1.109 119.702 118.600 -0.012 0.000 2.385 48 c HA -0.394 4.164 4.570 -0.019 0.000 0.275 48 c C 1.292 175.367 174.090 -0.026 0.000 1.207 48 c CA 3.477 59.798 56.329 -0.013 0.000 1.760 48 c CB -1.769 40.746 42.510 0.009 0.000 2.051 48 c HN 0.266 8.487 8.230 -0.005 0.006 0.467 49 K N -2.512 117.880 120.400 -0.014 0.000 2.442 49 K HA -0.380 3.946 4.320 0.010 0.000 0.199 49 K C 0.835 177.419 176.600 -0.027 0.000 1.044 49 K CA 2.371 58.654 56.287 -0.007 0.000 0.941 49 K CB -0.335 32.165 32.500 0.001 0.000 0.759 49 K HN -0.604 7.551 8.250 -0.012 0.087 0.472 50 G N -5.421 103.355 108.800 -0.040 0.000 3.020 50 G HA2 0.211 4.146 3.960 -0.041 0.000 0.217 50 G HA3 0.211 4.148 3.960 -0.038 0.000 0.217 50 G C -0.284 174.571 174.900 -0.075 0.000 1.144 50 G CA -0.077 44.994 45.100 -0.047 0.000 0.760 50 G HN -0.209 7.850 8.290 -0.036 0.209 0.548 51 K N -1.486 118.858 120.400 -0.093 0.000 2.313 51 K HA 0.198 4.452 4.320 -0.109 0.000 0.197 51 K C 0.412 176.882 176.600 -0.218 0.000 1.061 51 K CA 1.334 57.549 56.287 -0.120 0.000 0.980 51 K CB 1.424 33.874 32.500 -0.083 0.000 0.888 51 K HN -0.174 7.832 8.250 -0.079 0.196 0.502 52 c N -2.501 115.940 118.600 -0.265 0.000 2.535 52 c HA 0.105 4.250 4.570 -0.708 0.000 0.310 52 c C -0.546 173.055 174.090 -0.816 0.000 1.344 52 c CA 0.025 55.994 56.329 -0.600 0.000 1.831 52 c CB 1.479 43.766 42.510 -0.372 0.000 2.284 52 c HN 0.015 8.142 8.230 -0.171 0.000 0.523 53 K N -2.130 118.105 120.400 -0.275 0.000 2.168 53 K HA 0.248 4.617 4.320 0.082 0.000 0.239 53 K C 0.093 176.678 176.600 -0.025 0.000 0.999 53 K CA -1.332 54.941 56.287 -0.022 0.000 0.900 53 K CB 1.870 34.444 32.500 0.123 0.000 1.111 53 K HN -0.846 7.306 8.250 -0.163 0.000 0.452 54 K N -2.445 117.989 120.400 0.058 0.000 2.374 54 K HA 0.126 4.447 4.320 0.002 0.000 0.202 54 K C -0.775 175.854 176.600 0.047 0.000 1.040 54 K CA 0.466 56.778 56.287 0.040 0.000 1.085 54 K CB 0.555 33.100 32.500 0.074 0.000 0.873 54 K HN 0.550 8.883 8.250 0.138 0.000 0.539 55 E N 0.000 120.236 120.200 0.060 0.000 2.725 55 E HA 0.000 4.371 4.350 0.034 0.000 0.291 55 E CA 0.000 56.428 56.400 0.047 0.000 0.976 55 E CB 0.000 29.735 29.700 0.058 0.000 0.812 55 E HN 0.000 8.349 8.360 0.078 0.058 0.440