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 2c0x_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEGDDPAKAA FDSLQASATE MIGYAWAMVV VIVGATIGIK LFKKFTSKAS 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 4.326 4.320 0.010 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 E N -0.254 119.949 120.200 0.005 0.000 2.366 2 E HA 0.145 4.496 4.350 0.003 0.000 0.278 2 E C 0.025 176.626 176.600 0.001 0.000 0.923 2 E CA -0.674 55.727 56.400 0.003 0.000 0.761 2 E CB 1.511 31.212 29.700 0.002 0.000 1.231 2 E HN -0.527 7.836 8.360 0.006 0.000 0.443 3 G N 2.771 111.569 108.800 -0.002 0.000 2.179 3 G HA2 -0.400 3.556 3.960 -0.006 0.000 0.260 3 G HA3 -0.400 3.555 3.960 -0.008 0.000 0.260 3 G C -0.164 174.731 174.900 -0.008 0.000 0.977 3 G CA 0.084 45.181 45.100 -0.006 0.000 0.641 3 G HN 0.587 8.876 8.290 -0.002 0.000 0.533 4 D N -0.695 119.704 120.400 -0.002 0.000 2.454 4 D HA 0.056 4.690 4.640 -0.009 0.000 0.219 4 D C 1.126 177.426 176.300 0.001 0.000 1.081 4 D CA 0.187 54.188 54.000 0.000 0.000 0.867 4 D CB 0.432 41.240 40.800 0.014 0.000 1.054 4 D HN -0.079 8.228 8.370 0.001 0.064 0.500 5 D N -0.245 120.156 120.400 0.002 0.000 2.126 5 D HA -0.190 4.455 4.640 0.008 0.000 0.190 5 D C -0.027 176.271 176.300 -0.003 0.000 1.001 5 D CA 4.446 58.448 54.000 0.003 0.000 0.841 5 D CB -1.952 38.849 40.800 0.001 0.000 0.949 5 D HN 0.282 8.652 8.370 0.001 0.000 0.446 6 P HA 0.059 4.470 4.420 -0.015 0.000 0.245 6 P C -1.275 176.004 177.300 -0.035 0.000 1.212 6 P CA 0.168 63.256 63.100 -0.019 0.000 0.774 6 P CB -0.534 31.154 31.700 -0.019 0.000 0.999 7 A N -2.152 120.645 122.820 -0.038 0.000 2.035 7 A HA 0.086 4.343 4.320 -0.105 0.000 0.208 7 A C 1.246 178.797 177.584 -0.056 0.000 1.206 7 A CA 1.045 53.037 52.037 -0.076 0.000 0.773 7 A CB 0.673 19.628 19.000 -0.075 0.000 0.878 7 A HN 0.068 7.977 8.150 -0.022 0.228 0.469 8 K N -0.079 120.321 120.400 -0.000 0.000 2.160 8 K HA -0.375 3.996 4.320 0.085 0.000 0.206 8 K C 1.699 178.323 176.600 0.040 0.000 1.047 8 K CA 3.456 59.768 56.287 0.042 0.000 0.930 8 K CB -0.141 32.380 32.500 0.036 0.000 0.720 8 K HN 0.345 8.493 8.250 -0.003 0.100 0.450 9 A N -2.322 120.502 122.820 0.007 0.000 1.970 9 A HA -0.158 4.175 4.320 0.022 0.000 0.216 9 A C 1.425 179.005 177.584 -0.006 0.000 1.170 9 A CA 2.570 54.611 52.037 0.006 0.000 0.645 9 A CB -0.923 18.074 19.000 -0.005 0.000 0.816 9 A HN -0.045 8.086 8.150 -0.008 0.014 0.447 10 A N 0.243 123.027 122.820 -0.059 0.000 1.859 10 A HA -0.272 3.985 4.320 -0.105 0.000 0.218 10 A C 2.263 179.795 177.584 -0.088 0.000 1.209 10 A CA 2.927 54.882 52.037 -0.137 0.000 0.639 10 A CB -0.810 18.021 19.000 -0.281 0.000 0.835 10 A HN -0.745 7.229 8.150 -0.065 0.137 0.450 11 F N -3.563 116.385 119.950 -0.004 0.000 2.234 11 F HA -0.273 4.251 4.527 -0.005 0.000 0.299 11 F C 2.094 177.891 175.800 -0.006 0.000 1.087 11 F CA 2.048 60.045 58.000 -0.005 0.000 1.340 11 F CB -0.663 38.335 39.000 -0.003 0.000 1.031 11 F HN -0.488 7.756 8.300 -0.094 0.000 0.500 12 D N -0.372 120.130 120.400 0.171 0.000 2.218 12 D HA -0.238 4.455 4.640 0.090 0.000 0.204 12 D C 2.961 179.301 176.300 0.067 0.000 0.976 12 D CA 3.828 57.884 54.000 0.093 0.000 0.853 12 D CB -0.508 40.327 40.800 0.058 0.000 0.939 12 D HN -0.389 8.068 8.370 0.144 0.000 0.481 13 S N 0.869 116.606 115.700 0.061 0.000 2.371 13 S HA -0.180 4.306 4.470 0.026 0.000 0.224 13 S C 2.211 176.841 174.600 0.050 0.000 1.029 13 S CA 3.841 62.063 58.200 0.036 0.000 0.978 13 S CB 0.019 63.227 63.200 0.012 0.000 0.833 13 S HN 0.200 8.330 8.310 0.064 0.218 0.466 14 L N 1.937 123.217 121.223 0.095 0.000 2.027 14 L HA -0.300 4.080 4.340 0.067 0.000 0.206 14 L C 2.020 178.935 176.870 0.076 0.000 1.074 14 L CA 3.566 58.470 54.840 0.106 0.000 0.745 14 L CB -0.360 41.823 42.059 0.207 0.000 0.898 14 L HN -0.360 7.864 8.230 0.130 0.084 0.433 15 Q N -1.247 118.603 119.800 0.083 0.000 2.084 15 Q HA -0.420 3.932 4.340 0.020 0.000 0.202 15 Q C 2.360 178.370 176.000 0.016 0.000 0.978 15 Q CA 3.428 59.251 55.803 0.035 0.000 0.844 15 Q CB -0.157 28.597 28.738 0.026 0.000 0.898 15 Q HN 0.725 8.958 8.270 0.132 0.116 0.426 16 A N -1.402 121.429 122.820 0.019 0.000 2.019 16 A HA -0.246 4.072 4.320 -0.003 0.000 0.219 16 A C 1.996 179.573 177.584 -0.011 0.000 1.164 16 A CA 2.725 54.764 52.037 0.003 0.000 0.644 16 A CB -0.779 18.225 19.000 0.007 0.000 0.805 16 A HN 0.178 8.236 8.150 0.036 0.113 0.449 17 S N -0.723 114.973 115.700 -0.006 0.000 2.387 17 S HA -0.291 4.158 4.470 -0.036 0.000 0.226 17 S C 1.737 176.310 174.600 -0.045 0.000 1.026 17 S CA 2.776 60.961 58.200 -0.025 0.000 0.972 17 S CB -0.027 63.166 63.200 -0.010 0.000 0.814 17 S HN -0.517 7.684 8.310 0.012 0.116 0.477 18 A N 2.476 125.283 122.820 -0.023 0.000 1.865 18 A HA -0.329 3.973 4.320 -0.030 0.000 0.217 18 A C 1.727 179.290 177.584 -0.035 0.000 1.191 18 A CA 3.160 55.183 52.037 -0.024 0.000 0.623 18 A CB -0.871 18.127 19.000 -0.004 0.000 0.826 18 A HN 0.032 8.081 8.150 -0.003 0.100 0.444 19 T N -0.805 113.731 114.554 -0.029 0.000 2.778 19 T HA -0.439 3.901 4.350 -0.016 0.000 0.269 19 T C 2.332 176.991 174.700 -0.067 0.000 1.050 19 T CA 5.264 67.344 62.100 -0.034 0.000 1.137 19 T CB -0.477 68.372 68.868 -0.030 0.000 0.860 19 T HN -0.029 8.199 8.240 -0.020 0.000 0.468 20 E N 0.440 120.577 120.200 -0.105 0.000 2.047 20 E HA -0.243 4.030 4.350 -0.128 0.000 0.191 20 E C 1.398 177.731 176.600 -0.444 0.000 0.987 20 E CA 2.692 58.978 56.400 -0.189 0.000 0.799 20 E CB -0.246 29.355 29.700 -0.164 0.000 0.752 20 E HN -0.654 7.528 8.360 -0.082 0.129 0.449 21 M N -2.426 116.942 119.600 -0.386 0.000 2.394 21 M HA -0.161 3.642 4.480 -1.127 0.000 0.266 21 M C 2.656 178.829 176.300 -0.212 0.000 1.098 21 M CA 3.184 58.181 55.300 -0.506 0.000 1.149 21 M CB 0.770 33.216 32.600 -0.256 0.000 1.369 21 M HN -0.510 7.647 8.290 -0.222 0.000 0.450 22 I N 0.546 121.081 120.570 -0.058 0.000 2.248 22 I HA -0.412 3.836 4.170 0.130 0.000 0.248 22 I C 1.810 178.070 176.117 0.239 0.000 1.107 22 I CA 2.593 63.962 61.300 0.114 0.000 1.373 22 I CB -1.688 36.390 38.000 0.130 0.000 1.055 22 I HN 0.944 8.996 8.210 -0.082 0.108 0.418 23 G N -2.082 106.793 108.800 0.126 0.000 2.498 23 G HA2 -0.250 3.816 3.960 0.176 0.000 0.219 23 G HA3 -0.250 3.819 3.960 0.182 0.000 0.219 23 G C 1.620 176.769 174.900 0.416 0.000 1.119 23 G CA 2.006 47.237 45.100 0.219 0.000 0.766 23 G HN -0.222 8.048 8.290 -0.010 0.013 0.552 24 Y N 1.185 121.554 120.300 0.116 0.000 2.389 24 Y HA -0.025 4.572 4.550 0.079 0.000 0.292 24 Y C 1.696 177.652 175.900 0.093 0.000 1.117 24 Y CA -0.633 57.519 58.100 0.086 0.000 1.195 24 Y CB -0.668 37.825 38.460 0.055 0.000 1.076 24 Y HN -0.075 8.124 8.280 0.201 0.201 0.548 25 A N 0.782 123.757 122.820 0.258 0.000 1.898 25 A HA -0.280 4.100 4.320 0.100 0.000 0.216 25 A C 1.845 179.491 177.584 0.104 0.000 1.181 25 A CA 3.220 55.335 52.037 0.130 0.000 0.620 25 A CB -1.176 17.862 19.000 0.064 0.000 0.819 25 A HN -0.380 7.824 8.150 0.249 0.095 0.442 26 W N -1.946 119.390 121.300 0.059 0.000 2.354 26 W HA -0.440 4.239 4.660 0.030 0.000 0.315 26 W C 1.852 178.395 176.519 0.040 0.000 1.206 26 W CA 4.510 61.880 57.345 0.042 0.000 1.290 26 W CB -0.248 29.236 29.460 0.040 0.000 1.152 26 W HN 0.139 8.605 8.180 0.477 0.000 0.489 27 A N -1.721 121.277 122.820 0.296 0.000 1.969 27 A HA -0.294 4.124 4.320 0.164 0.000 0.218 27 A C 2.231 179.872 177.584 0.095 0.000 1.169 27 A CA 2.732 54.867 52.037 0.165 0.000 0.635 27 A CB -0.719 18.351 19.000 0.118 0.000 0.810 27 A HN -0.429 7.925 8.150 0.341 0.000 0.445 28 M N -1.050 118.605 119.600 0.093 0.000 2.073 28 M HA -0.408 4.086 4.480 0.024 0.000 0.258 28 M C 2.398 178.710 176.300 0.020 0.000 1.070 28 M CA 3.194 58.521 55.300 0.044 0.000 1.103 28 M CB -0.836 31.795 32.600 0.051 0.000 1.321 28 M HN 0.194 8.442 8.290 0.145 0.129 0.405 29 V N -0.932 118.988 119.914 0.010 0.000 2.343 29 V HA -0.469 3.635 4.120 -0.025 0.000 0.247 29 V C 2.061 178.156 176.094 0.001 0.000 1.051 29 V CA 4.517 66.806 62.300 -0.018 0.000 1.036 29 V CB -0.730 31.053 31.823 -0.066 0.000 0.654 29 V HN -0.327 7.874 8.190 0.019 0.000 0.451 30 V N 0.260 120.194 119.914 0.033 0.000 2.427 30 V HA -0.438 3.700 4.120 0.029 0.000 0.248 30 V C 1.987 178.094 176.094 0.022 0.000 1.051 30 V CA 4.425 66.749 62.300 0.040 0.000 1.048 30 V CB -0.433 31.436 31.823 0.076 0.000 0.666 30 V HN -0.729 7.433 8.190 0.060 0.064 0.456 31 V N 0.426 120.350 119.914 0.016 0.000 2.407 31 V HA -0.450 3.670 4.120 0.000 0.000 0.248 31 V C 2.155 178.241 176.094 -0.013 0.000 1.055 31 V CA 4.608 66.908 62.300 -0.001 0.000 1.049 31 V CB -0.267 31.552 31.823 -0.007 0.000 0.662 31 V HN 0.312 8.324 8.190 0.025 0.193 0.455 32 I N -1.507 119.055 120.570 -0.014 0.000 2.480 32 I HA -0.339 3.813 4.170 -0.031 0.000 0.251 32 I C 1.897 177.997 176.117 -0.028 0.000 1.124 32 I CA 3.744 65.029 61.300 -0.025 0.000 1.444 32 I CB -0.052 37.933 38.000 -0.025 0.000 1.098 32 I HN -0.337 7.789 8.210 -0.007 0.080 0.428 33 V N 1.135 121.038 119.914 -0.018 0.000 2.548 33 V HA -0.352 3.754 4.120 -0.023 0.000 0.249 33 V C 1.793 177.879 176.094 -0.014 0.000 1.055 33 V CA 3.376 65.666 62.300 -0.016 0.000 1.065 33 V CB -0.967 30.853 31.823 -0.006 0.000 0.681 33 V HN 0.561 8.546 8.190 -0.011 0.199 0.462 34 G N -0.424 108.370 108.800 -0.009 0.000 2.631 34 G HA2 -0.470 3.484 3.960 -0.009 0.000 0.219 34 G HA3 -0.470 3.493 3.960 0.006 0.000 0.219 34 G C 0.306 175.188 174.900 -0.029 0.000 1.214 34 G CA 2.731 47.826 45.100 -0.008 0.000 0.785 34 G HN 0.438 8.607 8.290 -0.006 0.118 0.596 35 A N 1.248 124.034 122.820 -0.057 0.000 1.877 35 A HA -0.272 3.965 4.320 -0.139 0.000 0.216 35 A C 2.178 179.702 177.584 -0.101 0.000 1.186 35 A CA 2.976 54.949 52.037 -0.107 0.000 0.620 35 A CB -0.693 18.235 19.000 -0.120 0.000 0.822 35 A HN -0.262 7.860 8.150 -0.047 0.000 0.443 36 T N 2.465 116.979 114.554 -0.065 0.000 2.570 36 T HA -0.490 3.821 4.350 -0.064 0.000 0.266 36 T C 2.057 176.733 174.700 -0.039 0.000 1.071 36 T CA 5.389 67.458 62.100 -0.052 0.000 1.172 36 T CB -0.375 68.473 68.868 -0.034 0.000 0.864 36 T HN -0.102 7.937 8.240 -0.053 0.169 0.421 37 I N 0.250 120.810 120.570 -0.017 0.000 2.202 37 I HA -0.480 3.699 4.170 0.015 0.000 0.242 37 I C 1.828 177.958 176.117 0.021 0.000 1.091 37 I CA 3.734 65.040 61.300 0.010 0.000 1.368 37 I CB -0.284 37.731 38.000 0.024 0.000 1.058 37 I HN 0.494 8.587 8.210 -0.015 0.108 0.410 38 G N 0.004 108.805 108.800 0.002 0.000 2.440 38 G HA2 -0.347 3.618 3.960 0.008 0.000 0.218 38 G HA3 -0.347 3.679 3.960 0.111 0.000 0.218 38 G C 1.347 176.247 174.900 0.001 0.000 1.154 38 G CA 2.305 47.426 45.100 0.037 0.000 0.767 38 G HN 0.283 8.458 8.290 -0.016 0.106 0.552 39 I N 1.962 122.414 120.570 -0.197 0.000 2.226 39 I HA -0.465 3.300 4.170 -0.675 0.000 0.245 39 I C 1.475 177.579 176.117 -0.022 0.000 1.100 39 I CA 2.252 63.377 61.300 -0.292 0.000 1.374 39 I CB -0.516 37.316 38.000 -0.279 0.000 1.057 39 I HN 0.447 8.429 8.210 -0.170 0.126 0.413 40 K N -0.181 120.226 120.400 0.012 0.000 2.052 40 K HA -0.442 3.905 4.320 0.046 0.000 0.215 40 K C 2.734 179.408 176.600 0.123 0.000 1.053 40 K CA 3.545 59.867 56.287 0.059 0.000 0.934 40 K CB -0.522 32.011 32.500 0.054 0.000 0.717 40 K HN -0.731 7.439 8.250 -0.017 0.070 0.450 41 L N -3.002 118.314 121.223 0.155 0.000 2.079 41 L HA -0.292 4.224 4.340 0.293 0.000 0.210 41 L C 2.055 178.953 176.870 0.046 0.000 1.081 41 L CA 2.871 57.841 54.840 0.216 0.000 0.752 41 L CB -1.023 41.175 42.059 0.231 0.000 0.896 41 L HN -0.227 8.080 8.230 0.128 0.000 0.433 42 F N -0.994 118.763 119.950 -0.321 0.000 2.102 42 F HA -0.472 3.535 4.527 -0.866 0.000 0.298 42 F C 2.381 178.107 175.800 -0.123 0.000 1.105 42 F CA 3.356 61.106 58.000 -0.418 0.000 1.239 42 F CB -0.752 38.096 39.000 -0.254 0.000 0.991 42 F HN -0.487 7.917 8.300 0.388 0.128 0.474 43 K N -1.672 118.827 120.400 0.165 0.000 2.097 43 K HA -0.392 4.002 4.320 0.124 0.000 0.206 43 K C 2.245 178.947 176.600 0.169 0.000 1.049 43 K CA 3.299 59.667 56.287 0.136 0.000 0.933 43 K CB -0.335 32.220 32.500 0.091 0.000 0.717 43 K HN -0.230 8.121 8.250 0.167 0.000 0.442 44 K N -0.657 119.878 120.400 0.226 0.000 2.063 44 K HA -0.341 4.066 4.320 0.144 0.000 0.208 44 K C 2.536 179.294 176.600 0.264 0.000 1.048 44 K CA 3.262 59.687 56.287 0.230 0.000 0.928 44 K CB -0.293 32.365 32.500 0.262 0.000 0.713 44 K HN 0.047 8.247 8.250 0.217 0.180 0.442 45 F N -2.819 117.136 119.950 0.008 0.000 2.161 45 F HA -0.249 4.263 4.527 -0.024 0.000 0.300 45 F C 2.528 178.323 175.800 -0.009 0.000 1.089 45 F CA 2.417 60.405 58.000 -0.020 0.000 1.282 45 F CB -1.110 37.848 39.000 -0.070 0.000 1.010 45 F HN -0.074 8.694 8.300 0.786 0.003 0.485 46 T N 1.072 115.746 114.554 0.201 0.000 2.668 46 T HA -0.278 4.132 4.350 0.100 0.000 0.258 46 T C 2.129 176.876 174.700 0.077 0.000 1.051 46 T CA 3.741 65.909 62.100 0.114 0.000 1.155 46 T CB -0.142 68.784 68.868 0.098 0.000 0.864 46 T HN -0.623 7.600 8.240 0.228 0.154 0.413 47 S N 1.765 117.510 115.700 0.074 0.000 2.382 47 S HA -0.327 4.167 4.470 0.040 0.000 0.228 47 S C 1.915 176.534 174.600 0.033 0.000 1.027 47 S CA 3.252 61.481 58.200 0.048 0.000 0.991 47 S CB -0.066 63.161 63.200 0.045 0.000 0.823 47 S HN 0.006 8.372 8.310 0.092 0.000 0.469 48 K N 0.989 121.408 120.400 0.032 0.000 2.103 48 K HA -0.305 4.014 4.320 -0.000 0.000 0.207 48 K C 1.600 178.197 176.600 -0.006 0.000 1.048 48 K CA 2.659 58.947 56.287 0.001 0.000 0.930 48 K CB -0.208 32.273 32.500 -0.031 0.000 0.716 48 K HN 0.077 8.360 8.250 0.055 0.000 0.444 49 A N -1.962 120.860 122.820 0.003 0.000 2.076 49 A HA -0.142 4.170 4.320 -0.014 0.000 0.220 49 A C 0.258 177.843 177.584 0.001 0.000 1.160 49 A CA 1.154 53.191 52.037 -0.001 0.000 0.653 49 A CB -0.094 18.913 19.000 0.012 0.000 0.801 49 A HN 0.052 8.195 8.150 0.020 0.019 0.455 50 S N 0.000 115.703 115.700 0.006 0.000 0.000 50 S HA 0.000 4.473 4.470 0.005 0.000 0.000 50 S CA 0.000 58.203 58.200 0.005 0.000 0.000 50 S CB 0.000 63.205 63.200 0.009 0.000 0.000 50 S HN 0.000 8.271 8.310 0.010 0.045 0.000