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 3mia_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEPVDPRLEP WKHPGSQPKT ACTNCYCKKC CFHCQVCFIT KALGISYG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.076 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.089 0.000 0.988 1 M CB 0.000 32.538 32.600 -0.103 0.000 1.302 2 E N 2.863 123.020 120.200 -0.072 0.000 2.113 2 E HA 0.431 4.782 4.350 0.000 0.000 0.273 2 E C -2.358 174.197 176.600 -0.075 0.000 0.924 2 E CA -1.783 54.576 56.400 -0.069 0.000 0.764 2 E CB 0.863 30.522 29.700 -0.068 0.000 1.104 2 E HN 0.131 nan 8.360 nan 0.000 0.406 3 P HA -0.027 nan 4.420 nan 0.000 0.260 3 P C -1.093 176.148 177.300 -0.099 0.000 1.185 3 P CA 0.101 63.155 63.100 -0.076 0.000 0.763 3 P CB 0.394 32.058 31.700 -0.061 0.000 0.776 4 V N 3.138 122.973 119.914 -0.131 0.000 2.495 4 V HA 0.165 4.285 4.120 0.000 0.000 0.298 4 V C 0.184 176.162 176.094 -0.192 0.000 1.031 4 V CA -0.806 61.374 62.300 -0.201 0.000 0.871 4 V CB 1.852 33.478 31.823 -0.328 0.000 0.988 4 V HN 0.466 nan 8.190 nan 0.000 0.432 5 D N 6.113 126.414 120.400 -0.166 0.000 2.451 5 D HA 0.088 4.728 4.640 0.000 0.000 0.254 5 D C -1.581 174.673 176.300 -0.077 0.000 1.204 5 D CA -1.299 52.640 54.000 -0.101 0.000 0.896 5 D CB 1.758 42.514 40.800 -0.073 0.000 1.136 5 D HN 0.247 nan 8.370 nan 0.000 0.499 6 P HA -0.019 nan 4.420 nan 0.000 0.223 6 P C 1.080 178.412 177.300 0.054 0.000 1.151 6 P CA 0.661 63.788 63.100 0.045 0.000 0.787 6 P CB 0.255 31.963 31.700 0.013 0.000 0.788 7 R N -0.668 119.839 120.500 0.012 0.000 2.193 7 R HA -0.001 4.339 4.340 0.000 0.000 0.229 7 R C 0.710 176.993 176.300 -0.028 0.000 1.110 7 R CA 0.463 56.556 56.100 -0.011 0.000 0.988 7 R CB -0.819 29.470 30.300 -0.018 0.000 0.871 7 R HN 0.291 nan 8.270 nan 0.000 0.458 8 L N 2.234 123.466 121.223 0.015 0.000 2.426 8 L HA 0.060 4.401 4.340 0.000 0.000 0.271 8 L C 0.723 177.470 176.870 -0.206 0.000 1.169 8 L CA -0.194 54.624 54.840 -0.037 0.000 0.836 8 L CB 0.368 42.475 42.059 0.080 0.000 1.112 8 L HN -0.002 nan 8.230 nan 0.000 0.465 9 E N 3.129 123.030 120.200 -0.498 0.000 2.390 9 E HA 0.066 4.416 4.350 0.000 0.000 0.261 9 E C -1.593 174.381 176.600 -1.044 0.000 1.076 9 E CA -1.601 54.268 56.400 -0.884 0.000 0.905 9 E CB 0.478 29.270 29.700 -1.513 0.000 0.984 9 E HN 0.358 nan 8.360 nan 0.000 0.427 10 P HA -0.219 nan 4.420 nan 0.000 0.219 10 P C 1.185 178.285 177.300 -0.333 0.000 1.158 10 P CA 2.076 64.836 63.100 -0.566 0.000 0.895 10 P CB -0.165 31.425 31.700 -0.184 0.000 0.792 11 W N -0.822 120.419 121.300 -0.099 0.000 2.519 11 W HA 0.092 4.752 4.660 0.000 0.000 0.266 11 W C 1.132 177.652 176.519 0.002 0.000 1.253 11 W CA 0.667 57.990 57.345 -0.036 0.000 1.274 11 W CB -1.164 28.281 29.460 -0.026 0.000 1.114 11 W HN -0.223 nan 8.180 nan 0.000 0.596 12 K N 0.888 121.011 120.400 -0.463 0.000 2.458 12 K HA 0.073 4.393 4.320 0.000 0.000 0.194 12 K C -0.475 176.138 176.600 0.021 0.000 1.024 12 K CA 0.182 56.353 56.287 -0.194 0.000 1.108 12 K CB -0.627 31.684 32.500 -0.315 0.000 0.846 12 K HN 0.386 nan 8.250 nan 0.000 0.518 13 H N 2.273 121.260 119.070 -0.137 0.000 2.527 13 H HA 0.139 4.696 4.556 0.000 0.000 0.321 13 H C -1.739 173.564 175.328 -0.043 0.000 1.087 13 H CA -1.831 54.163 56.048 -0.089 0.000 1.337 13 H CB 0.959 30.669 29.762 -0.086 0.000 1.440 13 H HN 0.054 nan 8.280 nan 0.000 0.490 14 P HA -0.006 nan 4.420 nan 0.000 0.268 14 P C 0.345 177.653 177.300 0.013 0.000 1.208 14 P CA -0.422 62.681 63.100 0.003 0.000 0.777 14 P CB 0.667 32.344 31.700 -0.038 0.000 0.875 15 G N 0.735 109.543 108.800 0.015 0.000 2.491 15 G HA2 0.199 4.159 3.960 0.000 0.000 0.242 15 G HA3 0.199 4.159 3.960 0.000 0.000 0.242 15 G C 1.205 176.104 174.900 -0.002 0.000 1.266 15 G CA 0.041 45.150 45.100 0.015 0.000 0.844 15 G HN 0.559 nan 8.290 nan 0.000 0.571 16 S N 1.019 116.718 115.700 -0.001 0.000 2.383 16 S HA -0.112 4.358 4.470 0.000 0.000 0.227 16 S C 1.279 175.868 174.600 -0.020 0.000 1.026 16 S CA 0.702 58.894 58.200 -0.014 0.000 0.981 16 S CB -0.445 62.751 63.200 -0.007 0.000 0.818 16 S HN 0.744 nan 8.310 nan 0.000 0.472 17 Q N 3.815 123.611 119.800 -0.006 0.000 2.859 17 Q HA -0.002 4.338 4.340 0.000 0.000 0.364 17 Q C -2.120 173.871 176.000 -0.014 0.000 1.067 17 Q CA -0.893 54.909 55.803 -0.001 0.000 1.162 17 Q CB 0.256 29.001 28.738 0.012 0.000 1.023 17 Q HN 0.366 nan 8.270 nan 0.000 0.415 18 P HA -0.018 nan 4.420 nan 0.000 0.271 18 P C -0.120 177.187 177.300 0.012 0.000 1.216 18 P CA -0.190 62.871 63.100 -0.066 0.000 0.771 18 P CB 0.949 32.545 31.700 -0.174 0.000 0.864 19 K N 0.716 121.123 120.400 0.011 0.000 2.089 19 K HA -0.098 4.223 4.320 0.000 0.000 0.210 19 K C 1.283 177.935 176.600 0.088 0.000 1.048 19 K CA 1.716 58.030 56.287 0.045 0.000 0.926 19 K CB -1.011 31.512 32.500 0.039 0.000 0.714 19 K HN 0.719 nan 8.250 nan 0.000 0.448 20 T N -2.121 112.537 114.554 0.174 0.000 2.940 20 T HA 0.662 5.012 4.350 0.000 0.000 0.288 20 T C -0.007 174.808 174.700 0.191 0.000 1.033 20 T CA -0.761 61.438 62.100 0.165 0.000 1.033 20 T CB 2.121 71.082 68.868 0.154 0.000 1.079 20 T HN 0.191 nan 8.240 nan 0.000 0.496 21 A N 0.639 123.503 122.820 0.073 0.000 2.448 21 A HA 0.436 4.756 4.320 0.000 0.000 0.239 21 A C 0.612 178.186 177.584 -0.017 0.000 1.080 21 A CA -0.626 51.443 52.037 0.053 0.000 0.779 21 A CB -0.463 18.546 19.000 0.015 0.000 1.026 21 A HN 1.045 nan 8.150 nan 0.000 0.499 22 C N 1.586 120.901 119.300 0.026 0.000 2.415 22 C HA 0.556 5.016 4.460 0.000 0.000 0.369 22 C C 1.425 176.374 174.990 -0.068 0.000 1.279 22 C CA 0.152 59.158 59.018 -0.020 0.000 1.886 22 C CB -0.514 27.276 27.740 0.084 0.000 2.468 22 C HN 0.972 nan 8.230 nan 0.000 0.553 23 T N 0.623 115.099 114.554 -0.129 0.000 2.862 23 T HA 0.191 4.541 4.350 0.000 0.000 0.276 23 T C 0.696 175.376 174.700 -0.032 0.000 0.974 23 T CA -0.398 61.657 62.100 -0.075 0.000 0.966 23 T CB 0.647 69.460 68.868 -0.091 0.000 1.072 23 T HN 0.748 nan 8.240 nan 0.000 0.538 24 N N -1.035 117.672 118.700 0.012 0.000 2.236 24 N HA 0.069 4.810 4.740 0.000 0.000 0.196 24 N C 0.465 176.070 175.510 0.158 0.000 1.114 24 N CA -0.508 52.587 53.050 0.075 0.000 0.859 24 N CB 0.153 38.688 38.487 0.081 0.000 0.982 24 N HN 0.730 nan 8.380 nan 0.000 0.493 25 C N 1.803 121.157 119.300 0.091 0.000 2.648 25 C HA 0.140 4.600 4.460 0.000 0.000 0.415 25 C C -0.405 174.677 174.990 0.153 0.000 1.366 25 C CA -0.397 58.700 59.018 0.131 0.000 1.756 25 C CB -1.529 26.245 27.740 0.057 0.000 2.549 25 C HN 0.250 nan 8.230 nan 0.000 0.597 26 Y N 5.354 125.659 120.300 0.008 0.000 2.335 26 Y HA 0.573 5.123 4.550 0.000 0.000 0.339 26 Y C 0.839 176.759 175.900 0.034 0.000 0.987 26 Y CA -0.381 57.729 58.100 0.017 0.000 1.140 26 Y CB 0.959 39.422 38.460 0.004 0.000 1.173 26 Y HN 1.111 nan 8.280 nan 0.000 0.486 27 C N 1.317 120.704 119.300 0.145 0.000 3.136 27 C HA 0.249 4.709 4.460 0.000 0.000 0.376 27 C C 1.077 176.160 174.990 0.155 0.000 1.114 27 C CA -1.954 57.144 59.018 0.133 0.000 1.110 27 C CB 0.985 28.786 27.740 0.102 0.000 1.452 27 C HN 0.944 nan 8.230 nan 0.000 0.542 28 K N 1.234 121.731 120.400 0.162 0.000 2.184 28 K HA -0.272 4.048 4.320 0.000 0.000 0.210 28 K C 1.716 178.469 176.600 0.256 0.000 1.048 28 K CA 2.564 58.978 56.287 0.212 0.000 0.931 28 K CB -0.078 32.469 32.500 0.079 0.000 0.718 28 K HN 0.819 nan 8.250 nan 0.000 0.465 29 K N -0.947 119.548 120.400 0.158 0.000 2.242 29 K HA 0.025 4.345 4.320 0.000 0.000 0.200 29 K C 2.082 178.795 176.600 0.189 0.000 1.050 29 K CA 0.858 57.237 56.287 0.155 0.000 0.981 29 K CB 0.165 32.712 32.500 0.077 0.000 0.795 29 K HN 0.176 nan 8.250 nan 0.000 0.477 30 C N 0.311 119.688 119.300 0.129 0.000 2.481 30 C HA 0.008 4.469 4.460 0.000 0.000 0.275 30 C C 2.486 177.517 174.990 0.067 0.000 1.419 30 C CA -0.001 59.060 59.018 0.072 0.000 1.773 30 C CB -0.783 26.965 27.740 0.013 0.000 1.862 30 C HN 0.585 nan 8.230 nan 0.000 0.530 31 C N -0.622 118.748 119.300 0.117 0.000 2.539 31 C HA 0.165 4.626 4.460 0.000 0.000 0.268 31 C C 1.341 176.342 174.990 0.018 0.000 1.395 31 C CA 0.474 59.498 59.018 0.011 0.000 1.757 31 C CB -1.302 26.458 27.740 0.033 0.000 1.851 31 C HN 0.645 nan 8.230 nan 0.000 0.545 32 F N -0.943 119.091 119.950 0.140 0.000 2.791 32 F HA 0.220 4.748 4.527 0.000 0.000 0.308 32 F C 1.825 177.694 175.800 0.116 0.000 1.138 32 F CA -0.144 57.943 58.000 0.145 0.000 1.294 32 F CB -0.622 38.432 39.000 0.090 0.000 0.975 32 F HN 0.392 nan 8.300 nan 0.000 0.512 33 H N -0.044 119.102 119.070 0.127 0.000 2.256 33 H HA -0.142 4.414 4.556 0.000 0.000 0.299 33 H C 0.957 176.317 175.328 0.054 0.000 1.071 33 H CA 1.908 58.001 56.048 0.075 0.000 1.280 33 H CB 0.272 30.055 29.762 0.036 0.000 1.370 33 H HN 0.410 nan 8.280 nan 0.000 0.490 34 C N -1.211 118.035 119.300 -0.091 0.000 3.327 34 C HA 0.352 4.812 4.460 0.000 0.000 0.366 34 C C 1.443 176.413 174.990 -0.034 0.000 2.438 34 C CA -0.524 58.397 59.018 -0.161 0.000 1.438 34 C CB 1.390 29.000 27.740 -0.217 0.000 2.876 34 C HN 0.504 nan 8.230 nan 0.000 0.483 35 Q N 0.114 119.897 119.800 -0.029 0.000 2.432 35 Q HA 0.151 4.491 4.340 0.000 0.000 0.205 35 Q C 1.393 177.431 176.000 0.064 0.000 0.945 35 Q CA 1.453 57.269 55.803 0.021 0.000 0.924 35 Q CB -0.191 28.546 28.738 -0.001 0.000 1.016 35 Q HN 0.694 nan 8.270 nan 0.000 0.503 36 V N -1.288 118.652 119.914 0.043 0.000 2.599 36 V HA -0.139 3.981 4.120 0.000 0.000 0.245 36 V C 2.073 178.179 176.094 0.019 0.000 1.046 36 V CA 1.151 63.479 62.300 0.048 0.000 1.065 36 V CB -0.362 31.497 31.823 0.060 0.000 0.703 36 V HN 0.414 nan 8.190 nan 0.000 0.464 37 C N -0.034 119.281 119.300 0.026 0.000 2.432 37 C HA -0.056 4.404 4.460 0.000 0.000 0.280 37 C C 2.536 177.471 174.990 -0.093 0.000 1.353 37 C CA 0.748 59.749 59.018 -0.028 0.000 1.766 37 C CB -1.095 26.673 27.740 0.046 0.000 1.924 37 C HN 0.659 nan 8.230 nan 0.000 0.509 38 F N 1.089 120.912 119.950 -0.211 0.000 2.234 38 F HA 0.071 4.598 4.527 0.001 0.000 0.296 38 F C 2.084 177.744 175.800 -0.233 0.000 1.089 38 F CA 1.357 59.154 58.000 -0.338 0.000 1.343 38 F CB -0.244 38.516 39.000 -0.400 0.000 1.040 38 F HN 0.006 nan 8.300 nan 0.000 0.498 39 I N 0.679 121.161 120.570 -0.147 0.000 2.286 39 I HA -0.197 3.973 4.170 0.000 0.000 0.245 39 I C 2.545 178.542 176.117 -0.201 0.000 1.104 39 I CA 1.929 63.123 61.300 -0.176 0.000 1.397 39 I CB -1.794 36.204 38.000 -0.004 0.000 1.072 39 I HN 0.309 nan 8.210 nan 0.000 0.417 40 T N -1.105 113.359 114.554 -0.150 0.000 2.735 40 T HA -0.077 4.273 4.350 0.000 0.000 0.256 40 T C 1.962 176.549 174.700 -0.188 0.000 1.042 40 T CA 0.651 62.668 62.100 -0.139 0.000 1.147 40 T CB -0.260 68.546 68.868 -0.104 0.000 0.865 40 T HN 0.162 nan 8.240 nan 0.000 0.421 41 K N 1.631 121.861 120.400 -0.284 0.000 1.965 41 K HA 0.173 4.493 4.320 0.000 0.000 0.214 41 K C 2.882 179.311 176.600 -0.285 0.000 1.046 41 K CA 1.263 57.294 56.287 -0.426 0.000 0.944 41 K CB -0.634 31.503 32.500 -0.605 0.000 0.726 41 K HN 0.379 nan 8.250 nan 0.000 0.441 42 A N 1.094 123.688 122.820 -0.377 0.000 1.902 42 A HA -0.098 4.222 4.320 0.000 0.000 0.217 42 A C 1.979 179.356 177.584 -0.345 0.000 1.181 42 A CA 1.415 53.228 52.037 -0.374 0.000 0.623 42 A CB -0.485 18.129 19.000 -0.645 0.000 0.818 42 A HN 0.213 nan 8.150 nan 0.000 0.443 43 L N -1.318 119.645 121.223 -0.433 0.000 2.640 43 L HA 0.262 4.602 4.340 0.000 0.000 0.230 43 L C 1.390 178.163 176.870 -0.161 0.000 1.123 43 L CA 0.314 54.978 54.840 -0.292 0.000 0.900 43 L CB -0.157 41.693 42.059 -0.349 0.000 1.146 43 L HN 0.522 nan 8.230 nan 0.000 0.484 44 G N 2.039 110.757 108.800 -0.138 0.000 2.338 44 G HA2 -0.279 3.682 3.960 0.000 0.000 0.296 44 G HA3 -0.279 3.682 3.960 0.000 0.000 0.296 44 G C -0.060 174.802 174.900 -0.064 0.000 1.040 44 G CA 0.156 45.217 45.100 -0.066 0.000 1.004 44 G HN 0.344 nan 8.290 nan 0.000 0.509 45 I N 0.536 121.058 120.570 -0.080 0.000 2.441 45 I HA 0.663 4.833 4.170 0.000 0.000 0.295 45 I C 0.414 176.496 176.117 -0.057 0.000 0.994 45 I CA -0.536 60.733 61.300 -0.053 0.000 1.144 45 I CB 2.181 40.158 38.000 -0.038 0.000 1.314 45 I HN 0.375 nan 8.210 nan 0.000 0.445 46 S N 3.347 119.012 115.700 -0.058 0.000 2.541 46 S HA 0.388 4.858 4.470 0.000 0.000 0.271 46 S C -0.057 174.496 174.600 -0.077 0.000 1.133 46 S CA -0.804 57.309 58.200 -0.145 0.000 0.876 46 S CB 1.249 64.330 63.200 -0.199 0.000 1.105 46 S HN 0.681 nan 8.310 nan 0.000 0.470 47 Y N 1.296 121.594 120.300 -0.003 0.000 2.448 47 Y HA 0.503 5.053 4.550 0.000 0.000 0.289 47 Y C 1.119 177.019 175.900 0.001 0.000 1.114 47 Y CA -0.165 57.934 58.100 -0.001 0.000 1.235 47 Y CB -1.001 37.459 38.460 -0.000 0.000 1.045 47 Y HN 0.837 nan 8.280 nan 0.000 0.554 48 G N 0.000 108.747 108.800 -0.088 0.000 5.446 48 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 48 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 48 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925