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 2a28_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMEAIYAYE AQGDDEISID PGDIITVIRG DDGSGWTYGE CDGLKGLFPT DATA SEQUENCE SYCK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.921 174.900 0.035 0.000 0.946 1 G CA 0.000 45.117 45.100 0.029 0.000 0.502 2 A N -0.206 122.634 122.820 0.034 0.000 2.566 2 A HA 0.930 5.250 4.320 0.000 0.000 0.292 2 A C -0.675 176.935 177.584 0.044 0.000 1.112 2 A CA -0.645 51.412 52.037 0.035 0.000 0.707 2 A CB 1.652 20.659 19.000 0.011 0.000 1.302 2 A HN 0.814 nan 8.150 nan 0.000 0.409 3 M N 0.780 120.409 119.600 0.048 0.000 2.591 3 M HA 0.461 4.941 4.480 0.000 0.000 0.306 3 M C -0.618 175.681 176.300 -0.002 0.000 1.190 3 M CA -0.332 55.000 55.300 0.053 0.000 0.889 3 M CB 2.358 35.043 32.600 0.142 0.000 1.728 3 M HN 0.855 nan 8.290 nan 0.000 0.458 4 E N 1.582 121.780 120.200 -0.004 0.000 2.145 4 E HA 0.611 4.961 4.350 0.000 0.000 0.270 4 E C -1.034 175.546 176.600 -0.032 0.000 0.906 4 E CA -0.602 55.778 56.400 -0.034 0.000 0.761 4 E CB 1.653 31.333 29.700 -0.033 0.000 1.116 4 E HN 0.791 nan 8.360 nan 0.000 0.408 5 A N 4.835 127.622 122.820 -0.054 0.000 2.488 5 A HA 0.209 4.529 4.320 0.000 0.000 0.249 5 A C 0.813 178.358 177.584 -0.065 0.000 1.083 5 A CA -0.057 51.965 52.037 -0.025 0.000 0.768 5 A CB -0.271 18.712 19.000 -0.028 0.000 1.017 5 A HN 0.780 nan 8.150 nan 0.000 0.496 6 I N -1.527 118.979 120.570 -0.107 0.000 4.227 6 I HA 0.422 4.592 4.170 0.000 0.000 0.334 6 I C -0.685 175.072 176.117 -0.599 0.000 1.341 6 I CA -0.313 60.777 61.300 -0.350 0.000 1.123 6 I CB 0.143 37.879 38.000 -0.440 0.000 1.097 6 I HN 0.444 nan 8.210 nan 0.000 0.399 7 Y N 1.699 122.015 120.300 0.027 0.000 2.553 7 Y HA 0.768 5.318 4.550 0.000 0.000 0.347 7 Y C 0.176 176.178 175.900 0.171 0.000 1.019 7 Y CA -1.499 56.604 58.100 0.004 0.000 1.032 7 Y CB 1.663 39.976 38.460 -0.245 0.000 1.284 7 Y HN -0.002 nan 8.280 nan 0.000 0.466 8 A N 1.717 124.736 122.820 0.333 0.000 2.388 8 A HA 0.511 4.831 4.320 0.000 0.000 0.257 8 A C -1.786 176.107 177.584 0.514 0.000 1.095 8 A CA -0.159 52.065 52.037 0.311 0.000 0.791 8 A CB 0.034 19.147 19.000 0.188 0.000 1.029 8 A HN 0.655 nan 8.150 nan 0.000 0.489 9 Y N 0.629 121.087 120.300 0.264 0.000 2.406 9 Y HA 0.459 5.009 4.550 -0.000 0.000 0.340 9 Y C -0.295 175.680 175.900 0.124 0.000 0.975 9 Y CA -0.730 57.483 58.100 0.189 0.000 1.056 9 Y CB 1.597 40.049 38.460 -0.014 0.000 1.210 9 Y HN 0.764 nan 8.280 nan 0.000 0.448 10 E N 4.920 124.751 120.200 -0.615 0.000 2.115 10 E HA 0.618 4.968 4.350 0.000 0.000 0.282 10 E C -0.701 175.446 176.600 -0.755 0.000 0.987 10 E CA -0.715 55.402 56.400 -0.472 0.000 0.797 10 E CB 0.920 30.467 29.700 -0.256 0.000 1.086 10 E HN 0.879 nan 8.360 nan 0.000 0.397 11 A N 4.248 126.881 122.820 -0.312 0.000 2.520 11 A HA -0.031 4.290 4.320 0.000 0.000 0.235 11 A C 0.260 177.795 177.584 -0.081 0.000 1.065 11 A CA 0.399 52.393 52.037 -0.072 0.000 0.764 11 A CB 0.254 19.289 19.000 0.058 0.000 1.002 11 A HN 0.834 nan 8.150 nan 0.000 0.502 12 Q N 0.660 120.480 119.800 0.034 0.000 2.182 12 Q HA 0.437 4.778 4.340 0.000 0.000 0.305 12 Q C 0.143 176.157 176.000 0.025 0.000 0.880 12 Q CA 0.301 56.123 55.803 0.031 0.000 1.131 12 Q CB 0.997 29.783 28.738 0.080 0.000 1.237 12 Q HN 1.118 nan 8.270 nan 0.000 0.447 13 G N -0.313 108.498 108.800 0.018 0.000 2.361 13 G HA2 -0.003 3.958 3.960 0.000 0.000 0.299 13 G HA3 -0.003 3.958 3.960 0.000 0.000 0.299 13 G C -0.795 174.107 174.900 0.005 0.000 1.544 13 G CA -0.703 44.394 45.100 -0.005 0.000 0.860 13 G HN -0.042 nan 8.290 nan 0.000 0.610 14 D N 0.030 120.428 120.400 -0.005 0.000 2.310 14 D HA -0.046 4.594 4.640 0.000 0.000 0.212 14 D C 1.724 178.035 176.300 0.019 0.000 0.965 14 D CA 1.530 55.535 54.000 0.008 0.000 0.879 14 D CB 0.240 41.040 40.800 0.001 0.000 0.921 14 D HN 0.577 nan 8.370 nan 0.000 0.510 15 D N -0.106 120.293 120.400 -0.002 0.000 2.339 15 D HA -0.018 4.622 4.640 0.000 0.000 0.217 15 D C 0.347 176.676 176.300 0.049 0.000 1.050 15 D CA 0.091 54.096 54.000 0.009 0.000 0.856 15 D CB -0.037 40.727 40.800 -0.059 0.000 0.922 15 D HN 0.150 nan 8.370 nan 0.000 0.518 16 E N 0.247 120.485 120.200 0.062 0.000 2.222 16 E HA 0.579 4.929 4.350 0.000 0.000 0.267 16 E C -0.028 176.691 176.600 0.198 0.000 0.963 16 E CA -0.986 55.510 56.400 0.160 0.000 0.837 16 E CB 2.410 32.237 29.700 0.212 0.000 1.183 16 E HN 0.230 nan 8.360 nan 0.000 0.403 17 I N -2.120 118.621 120.570 0.285 0.000 2.569 17 I HA 0.484 4.654 4.170 0.000 0.000 0.296 17 I C -0.361 175.914 176.117 0.263 0.000 1.028 17 I CA -0.930 60.499 61.300 0.216 0.000 1.082 17 I CB 2.119 40.217 38.000 0.164 0.000 1.264 17 I HN 0.163 nan 8.210 nan 0.000 0.429 18 S N 5.947 121.735 115.700 0.146 0.000 2.548 18 S HA 0.581 5.051 4.470 0.000 0.000 0.277 18 S C -0.064 174.598 174.600 0.103 0.000 1.315 18 S CA -0.504 57.766 58.200 0.116 0.000 1.050 18 S CB 0.490 63.709 63.200 0.032 0.000 0.918 18 S HN 0.606 nan 8.310 nan 0.000 0.497 19 I N -0.369 120.283 120.570 0.136 0.000 2.785 19 I HA 0.723 4.893 4.170 0.000 0.000 0.302 19 I C -1.141 175.032 176.117 0.093 0.000 1.069 19 I CA -0.871 60.466 61.300 0.061 0.000 1.045 19 I CB 2.217 40.215 38.000 -0.004 0.000 1.236 19 I HN 0.295 nan 8.210 nan 0.000 0.429 20 D N 3.541 123.966 120.400 0.041 0.000 2.671 20 D HA 0.402 5.042 4.640 0.000 0.000 0.232 20 D C -2.780 173.531 176.300 0.018 0.000 1.114 20 D CA -1.160 52.867 54.000 0.045 0.000 0.858 20 D CB 2.379 43.192 40.800 0.022 0.000 1.544 20 D HN 0.308 nan 8.370 nan 0.000 0.471 21 P HA 0.045 nan 4.420 nan 0.000 0.261 21 P C 0.882 178.159 177.300 -0.037 0.000 1.173 21 P CA 1.052 64.134 63.100 -0.030 0.000 0.760 21 P CB 0.367 32.042 31.700 -0.042 0.000 0.783 22 G N 2.119 110.888 108.800 -0.052 0.000 2.217 22 G HA2 -0.197 3.763 3.960 0.000 0.000 0.246 22 G HA3 -0.197 3.763 3.960 0.000 0.000 0.246 22 G C -0.080 174.791 174.900 -0.049 0.000 0.990 22 G CA -0.338 44.734 45.100 -0.047 0.000 0.627 22 G HN 0.503 nan 8.290 nan 0.000 0.522 23 D N 1.174 121.541 120.400 -0.055 0.000 2.493 23 D HA 0.337 4.978 4.640 0.000 0.000 0.240 23 D C 0.790 177.038 176.300 -0.086 0.000 1.142 23 D CA 0.298 54.254 54.000 -0.074 0.000 0.872 23 D CB 0.661 41.402 40.800 -0.098 0.000 1.173 23 D HN 0.155 nan 8.370 nan 0.000 0.467 24 I N 3.909 124.433 120.570 -0.077 0.000 2.307 24 I HA 0.268 4.438 4.170 0.000 0.000 0.289 24 I C 0.336 176.400 176.117 -0.088 0.000 1.021 24 I CA -0.488 60.771 61.300 -0.069 0.000 1.224 24 I CB 0.369 38.342 38.000 -0.044 0.000 1.376 24 I HN 0.155 nan 8.210 nan 0.000 0.470 25 I N 5.512 126.016 120.570 -0.111 0.000 2.330 25 I HA 0.226 4.397 4.170 0.000 0.000 0.289 25 I C 0.505 176.600 176.117 -0.037 0.000 1.001 25 I CA -0.388 60.828 61.300 -0.139 0.000 1.193 25 I CB 1.493 39.273 38.000 -0.367 0.000 1.345 25 I HN 0.417 nan 8.210 nan 0.000 0.461 26 T N 5.785 120.325 114.554 -0.023 0.000 2.814 26 T HA 0.208 4.558 4.350 0.000 0.000 0.297 26 T C 0.233 174.959 174.700 0.045 0.000 0.956 26 T CA -0.335 61.771 62.100 0.009 0.000 1.123 26 T CB 0.911 69.775 68.868 -0.007 0.000 0.902 26 T HN 0.195 nan 8.240 nan 0.000 0.528 27 V N 5.705 125.663 119.914 0.073 0.000 2.488 27 V HA 0.192 4.312 4.120 0.000 0.000 0.277 27 V C 1.127 177.261 176.094 0.066 0.000 1.046 27 V CA 0.114 62.474 62.300 0.100 0.000 0.986 27 V CB 0.704 32.587 31.823 0.100 0.000 0.989 27 V HN 0.860 nan 8.190 nan 0.000 0.475 28 I N 3.324 123.934 120.570 0.067 0.000 3.039 28 I HA 0.244 4.414 4.170 0.000 0.000 0.270 28 I C 1.116 177.332 176.117 0.165 0.000 1.150 28 I CA 0.415 61.775 61.300 0.100 0.000 1.448 28 I CB 0.265 38.301 38.000 0.061 0.000 1.197 28 I HN 0.420 nan 8.210 nan 0.000 0.450 29 R N 1.653 122.276 120.500 0.205 0.000 2.502 29 R HA 0.403 4.743 4.340 0.000 0.000 0.298 29 R C -0.637 175.721 176.300 0.098 0.000 1.018 29 R CA -0.337 55.855 56.100 0.153 0.000 0.899 29 R CB 1.505 31.904 30.300 0.165 0.000 1.181 29 R HN 0.160 nan 8.270 nan 0.000 0.444 30 G N 1.706 110.540 108.800 0.058 0.000 2.651 30 G HA2 -0.019 3.942 3.960 0.000 0.000 0.260 30 G HA3 -0.019 3.942 3.960 0.000 0.000 0.260 30 G C -0.375 174.530 174.900 0.008 0.000 1.216 30 G CA -0.328 44.789 45.100 0.028 0.000 0.913 30 G HN 0.604 nan 8.290 nan 0.000 0.535 31 D N -0.091 120.300 120.400 -0.016 0.000 2.450 31 D HA 0.023 4.663 4.640 0.000 0.000 0.247 31 D C 0.408 176.707 176.300 -0.002 0.000 1.162 31 D CA -0.103 53.884 54.000 -0.021 0.000 0.879 31 D CB 1.001 41.773 40.800 -0.046 0.000 1.163 31 D HN 0.353 nan 8.370 nan 0.000 0.472 32 D N 2.073 122.478 120.400 0.008 0.000 2.388 32 D HA 0.244 4.884 4.640 0.000 0.000 0.221 32 D C 1.319 177.625 176.300 0.009 0.000 1.133 32 D CA 0.024 54.029 54.000 0.009 0.000 0.831 32 D CB 0.264 41.069 40.800 0.009 0.000 0.962 32 D HN 0.546 nan 8.370 nan 0.000 0.502 33 G N 0.340 109.144 108.800 0.007 0.000 2.218 33 G HA2 -0.340 3.620 3.960 0.000 0.000 0.216 33 G HA3 -0.340 3.620 3.960 0.000 0.000 0.216 33 G C 1.229 176.141 174.900 0.019 0.000 0.994 33 G CA 0.402 45.506 45.100 0.007 0.000 0.637 33 G HN 0.585 nan 8.290 nan 0.000 0.505 34 S N 0.113 115.842 115.700 0.049 0.000 2.489 34 S HA 0.382 4.852 4.470 0.000 0.000 0.228 34 S C 2.342 177.008 174.600 0.109 0.000 0.995 34 S CA 1.712 59.981 58.200 0.116 0.000 0.934 34 S CB 0.093 63.407 63.200 0.189 0.000 0.771 34 S HN 2.431 nan 8.310 nan 0.000 0.522 35 G N -0.528 108.252 108.800 -0.034 0.000 2.176 35 G HA2 -0.221 3.739 3.960 0.000 0.000 0.232 35 G HA3 -0.221 3.739 3.960 0.000 0.000 0.232 35 G C -0.313 174.258 174.900 -0.548 0.000 0.986 35 G CA -0.095 44.840 45.100 -0.274 0.000 0.643 35 G HN 0.509 nan 8.290 nan 0.000 0.522 36 W N 0.556 121.750 121.300 -0.177 0.000 2.666 36 W HA 0.701 5.362 4.660 0.001 0.000 0.334 36 W C 0.135 176.470 176.519 -0.307 0.000 1.051 36 W CA -0.581 56.602 57.345 -0.270 0.000 1.224 36 W CB 1.874 31.213 29.460 -0.203 0.000 1.405 36 W HN 0.067 nan 8.180 nan 0.000 0.513 37 T N 2.215 116.550 114.554 -0.365 0.000 2.856 37 T HA 0.249 4.599 4.350 0.000 0.000 0.283 37 T C -1.658 172.820 174.700 -0.369 0.000 1.008 37 T CA -0.484 61.362 62.100 -0.424 0.000 0.997 37 T CB 0.940 69.418 68.868 -0.651 0.000 0.992 37 T HN 0.186 nan 8.240 nan 0.000 0.454 38 Y N 1.848 122.053 120.300 -0.157 0.000 2.335 38 Y HA 0.650 5.200 4.550 -0.000 0.000 0.339 38 Y C 0.239 176.224 175.900 0.141 0.000 0.987 38 Y CA -0.274 57.831 58.100 0.007 0.000 1.140 38 Y CB 0.473 38.940 38.460 0.013 0.000 1.173 38 Y HN 0.847 nan 8.280 nan 0.000 0.486 39 G N 4.314 113.054 108.800 -0.101 0.000 2.619 39 G HA2 0.532 4.492 3.960 0.000 0.000 0.305 39 G HA3 0.532 4.492 3.960 0.000 0.000 0.305 39 G C -1.926 172.894 174.900 -0.133 0.000 1.330 39 G CA -1.090 43.986 45.100 -0.040 0.000 0.789 39 G HN 0.628 nan 8.290 nan 0.000 0.487 40 E N -2.159 117.990 120.200 -0.085 0.000 2.292 40 E HA 0.574 4.924 4.350 0.000 0.000 0.272 40 E C -1.375 175.176 176.600 -0.081 0.000 0.881 40 E CA -0.928 55.415 56.400 -0.095 0.000 0.754 40 E CB 1.714 31.356 29.700 -0.096 0.000 1.201 40 E HN 0.788 nan 8.360 nan 0.000 0.425 41 C N 3.880 123.132 119.300 -0.080 0.000 2.407 41 C HA 0.509 4.969 4.460 0.000 0.000 0.328 41 C C -0.791 174.168 174.990 -0.051 0.000 1.137 41 C CA -0.244 58.726 59.018 -0.079 0.000 1.390 41 C CB -1.092 26.580 27.740 -0.114 0.000 1.989 41 C HN 0.862 nan 8.230 nan 0.000 0.432 42 D N 4.040 124.416 120.400 -0.039 0.000 2.772 42 D HA -0.146 4.494 4.640 0.000 0.000 0.233 42 D C 1.215 177.502 176.300 -0.021 0.000 1.143 42 D CA 2.338 56.322 54.000 -0.027 0.000 0.700 42 D CB -1.276 39.509 40.800 -0.025 0.000 1.076 42 D HN 1.712 nan 8.370 nan 0.000 0.430 43 G N -1.284 107.502 108.800 -0.024 0.000 2.234 43 G HA2 -0.341 3.620 3.960 0.000 0.000 0.260 43 G HA3 -0.341 3.620 3.960 0.000 0.000 0.260 43 G C 0.266 175.156 174.900 -0.016 0.000 0.987 43 G CA 0.349 45.438 45.100 -0.018 0.000 0.625 43 G HN 0.598 nan 8.290 nan 0.000 0.532 44 L N 1.291 122.503 121.223 -0.019 0.000 2.369 44 L HA 0.691 5.031 4.340 0.000 0.000 0.279 44 L C 0.321 177.179 176.870 -0.021 0.000 1.108 44 L CA 0.034 54.868 54.840 -0.009 0.000 0.852 44 L CB 0.683 42.737 42.059 -0.008 0.000 1.169 44 L HN 0.251 nan 8.230 nan 0.000 0.452 45 K N 3.845 124.238 120.400 -0.011 0.000 2.345 45 K HA 0.838 5.158 4.320 0.000 0.000 0.255 45 K C -0.542 176.071 176.600 0.021 0.000 0.934 45 K CA -0.193 56.057 56.287 -0.063 0.000 0.801 45 K CB 1.479 33.934 32.500 -0.075 0.000 1.137 45 K HN 0.829 nan 8.250 nan 0.000 0.424 46 G N 2.257 111.066 108.800 0.015 0.000 2.317 46 G HA2 0.176 4.136 3.960 0.000 0.000 0.293 46 G HA3 0.176 4.136 3.960 0.000 0.000 0.293 46 G C -1.778 173.330 174.900 0.346 0.000 1.287 46 G CA -1.052 44.196 45.100 0.246 0.000 0.850 46 G HN 0.480 nan 8.290 nan 0.000 0.515 47 L N 0.663 122.101 121.223 0.358 0.000 2.350 47 L HA 0.735 5.075 4.340 0.000 0.000 0.275 47 L C -0.111 177.043 176.870 0.473 0.000 1.099 47 L CA -0.501 54.528 54.840 0.315 0.000 0.808 47 L CB 0.717 42.834 42.059 0.098 0.000 1.149 47 L HN 0.627 nan 8.230 nan 0.000 0.442 48 F N 1.436 121.607 119.950 0.368 0.000 2.645 48 F HA 0.698 5.225 4.527 -0.000 0.000 0.310 48 F C -2.931 172.763 175.800 -0.177 0.000 1.102 48 F CA -3.168 54.929 58.000 0.161 0.000 0.952 48 F CB 0.824 39.862 39.000 0.063 0.000 1.326 48 F HN 0.114 nan 8.300 nan 0.000 0.456 49 P HA 0.223 nan 4.420 nan 0.000 0.276 49 P C 0.415 177.493 177.300 -0.370 0.000 1.253 49 P CA -0.063 62.428 63.100 -1.014 0.000 0.766 49 P CB 1.364 32.176 31.700 -1.480 0.000 0.845 50 T N 1.015 115.353 114.554 -0.361 0.000 2.720 50 T HA -0.175 4.175 4.350 0.000 0.000 0.268 50 T C 1.697 176.425 174.700 0.045 0.000 1.037 50 T CA 2.299 64.331 62.100 -0.113 0.000 1.144 50 T CB -0.654 68.127 68.868 -0.146 0.000 0.864 50 T HN 0.546 nan 8.240 nan 0.000 0.444 51 S N 0.412 116.129 115.700 0.029 0.000 2.555 51 S HA -0.040 4.430 4.470 0.000 0.000 0.230 51 S C 1.275 176.051 174.600 0.293 0.000 0.978 51 S CA 0.282 58.555 58.200 0.121 0.000 0.934 51 S CB -0.641 62.595 63.200 0.059 0.000 0.766 51 S HN 0.491 nan 8.310 nan 0.000 0.533 52 Y N 1.166 121.504 120.300 0.063 0.000 2.490 52 Y HA 0.404 4.954 4.550 0.000 0.000 0.281 52 Y C 1.022 177.022 175.900 0.166 0.000 1.174 52 Y CA -1.743 56.480 58.100 0.206 0.000 1.295 52 Y CB -0.824 37.734 38.460 0.162 0.000 1.062 52 Y HN 0.377 nan 8.280 nan 0.000 0.522 53 C N -0.490 118.965 119.300 0.258 0.000 3.108 53 C HA 0.711 5.172 4.460 0.000 0.000 0.321 53 C C 0.035 175.081 174.990 0.095 0.000 1.357 53 C CA -1.339 57.770 59.018 0.151 0.000 1.562 53 C CB 2.335 30.191 27.740 0.193 0.000 2.003 53 C HN 0.360 nan 8.230 nan 0.000 0.460 54 K N 0.000 120.431 120.400 0.052 0.000 2.780 54 K HA 0.000 4.320 4.320 0.000 0.000 0.191 54 K CA 0.000 56.308 56.287 0.034 0.000 0.838 54 K CB 0.000 32.502 32.500 0.004 0.000 1.064 54 K HN 0.000 nan 8.250 nan 0.000 0.543