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 1ifi_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEGDDPAKAA FDSLQASATE YIGYAWAMVV 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 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 E N 0.609 120.815 120.200 0.009 0.000 2.085 2 E HA -0.092 4.261 4.350 0.004 0.000 0.194 2 E C 1.883 178.486 176.600 0.005 0.000 0.994 2 E CA 1.271 57.675 56.400 0.006 0.000 0.801 2 E CB -0.218 29.485 29.700 0.004 0.000 0.743 2 E HN 0.616 nan 8.360 nan 0.000 0.453 3 G N 1.934 110.736 108.800 0.004 0.000 2.394 3 G HA2 -0.265 3.698 3.960 0.004 0.000 0.214 3 G HA3 -0.265 3.698 3.960 0.004 0.000 0.214 3 G C 1.072 175.972 174.900 0.001 0.000 1.176 3 G CA 1.189 46.289 45.100 0.001 0.000 0.786 3 G HN 0.369 nan 8.290 nan 0.000 0.533 4 D N 0.433 120.839 120.400 0.011 0.000 2.264 4 D HA -0.043 4.600 4.640 0.004 0.000 0.208 4 D C 1.502 177.816 176.300 0.023 0.000 0.966 4 D CA 0.748 54.760 54.000 0.020 0.000 0.864 4 D CB -0.088 40.734 40.800 0.036 0.000 0.933 4 D HN 0.137 nan 8.370 nan 0.000 0.499 5 D N 1.294 121.705 120.400 0.018 0.000 2.092 5 D HA -0.113 4.529 4.640 0.004 0.000 0.193 5 D C -0.429 175.879 176.300 0.013 0.000 0.994 5 D CA 1.414 55.425 54.000 0.019 0.000 0.828 5 D CB -1.301 39.507 40.800 0.014 0.000 0.963 5 D HN 0.280 nan 8.370 nan 0.000 0.450 6 P HA -0.072 nan 4.420 nan 0.000 0.218 6 P C 1.199 178.477 177.300 -0.036 0.000 1.149 6 P CA 1.478 64.569 63.100 -0.015 0.000 0.817 6 P CB -0.066 31.620 31.700 -0.022 0.000 0.785 7 A N 0.266 123.058 122.820 -0.046 0.000 1.898 7 A HA -0.176 4.147 4.320 0.004 0.000 0.216 7 A C 2.219 179.775 177.584 -0.047 0.000 1.181 7 A CA 1.595 53.568 52.037 -0.108 0.000 0.620 7 A CB -1.011 17.939 19.000 -0.083 0.000 0.819 7 A HN 0.109 nan 8.150 nan 0.000 0.442 8 K N -0.327 120.109 120.400 0.060 0.000 2.057 8 K HA -0.079 4.244 4.320 0.004 0.000 0.207 8 K C 2.294 178.972 176.600 0.131 0.000 1.049 8 K CA 1.169 57.544 56.287 0.148 0.000 0.931 8 K CB -0.303 32.258 32.500 0.101 0.000 0.714 8 K HN 0.442 nan 8.250 nan 0.000 0.440 9 A N 1.328 124.187 122.820 0.064 0.000 1.930 9 A HA -0.084 4.239 4.320 0.004 0.000 0.217 9 A C 2.337 179.952 177.584 0.051 0.000 1.175 9 A CA 1.715 53.784 52.037 0.053 0.000 0.627 9 A CB -0.619 18.397 19.000 0.026 0.000 0.815 9 A HN 0.335 nan 8.150 nan 0.000 0.443 10 A N -1.148 121.673 122.820 0.003 0.000 1.902 10 A HA -0.033 4.289 4.320 0.004 0.000 0.217 10 A C 1.919 179.520 177.584 0.028 0.000 1.181 10 A CA 1.581 53.594 52.037 -0.039 0.000 0.623 10 A CB -0.695 18.210 19.000 -0.157 0.000 0.818 10 A HN 0.428 nan 8.150 nan 0.000 0.443 11 F N 0.646 120.607 119.950 0.019 0.000 2.186 11 F HA -0.109 4.420 4.527 0.004 0.000 0.299 11 F C 2.154 177.969 175.800 0.024 0.000 1.090 11 F CA 1.073 59.086 58.000 0.021 0.000 1.307 11 F CB -0.507 38.503 39.000 0.017 0.000 1.019 11 F HN 0.275 nan 8.300 nan 0.000 0.489 12 D N -0.566 119.964 120.400 0.216 0.000 2.117 12 D HA -0.132 4.511 4.640 0.004 0.000 0.197 12 D C 2.352 178.716 176.300 0.107 0.000 0.987 12 D CA 1.469 55.545 54.000 0.126 0.000 0.829 12 D CB -0.048 40.804 40.800 0.087 0.000 0.961 12 D HN 0.176 nan 8.370 nan 0.000 0.460 13 S N 0.526 116.286 115.700 0.100 0.000 2.368 13 S HA -0.073 4.400 4.470 0.004 0.000 0.225 13 S C 2.253 176.915 174.600 0.103 0.000 1.030 13 S CA 0.493 58.741 58.200 0.080 0.000 0.999 13 S CB -0.181 63.054 63.200 0.059 0.000 0.844 13 S HN 0.261 nan 8.310 nan 0.000 0.459 14 L N 1.157 122.462 121.223 0.137 0.000 2.083 14 L HA -0.151 4.191 4.340 0.004 0.000 0.209 14 L C 2.834 179.796 176.870 0.154 0.000 1.083 14 L CA 1.271 56.207 54.840 0.160 0.000 0.752 14 L CB -0.483 41.709 42.059 0.222 0.000 0.899 14 L HN 0.387 nan 8.230 nan 0.000 0.433 15 Q N -0.116 119.769 119.800 0.141 0.000 2.079 15 Q HA -0.195 4.148 4.340 0.004 0.000 0.200 15 Q C 2.315 178.374 176.000 0.098 0.000 0.974 15 Q CA 1.618 57.483 55.803 0.103 0.000 0.840 15 Q CB -0.028 28.753 28.738 0.073 0.000 0.898 15 Q HN 0.516 nan 8.270 nan 0.000 0.430 16 A N -0.092 122.781 122.820 0.089 0.000 1.902 16 A HA -0.169 4.154 4.320 0.004 0.000 0.217 16 A C 2.220 179.855 177.584 0.086 0.000 1.181 16 A CA 1.748 53.828 52.037 0.071 0.000 0.623 16 A CB -0.598 18.433 19.000 0.053 0.000 0.818 16 A HN 0.402 nan 8.150 nan 0.000 0.443 17 S N 0.075 115.843 115.700 0.112 0.000 2.370 17 S HA -0.086 4.387 4.470 0.004 0.000 0.226 17 S C 2.288 177.043 174.600 0.258 0.000 1.033 17 S CA 1.226 59.514 58.200 0.145 0.000 1.011 17 S CB -0.503 62.815 63.200 0.197 0.000 0.852 17 S HN 0.815 nan 8.310 nan 0.000 0.457 18 A N 1.340 124.312 122.820 0.252 0.000 1.933 18 A HA -0.120 4.203 4.320 0.004 0.000 0.218 18 A C 2.299 180.025 177.584 0.237 0.000 1.175 18 A CA 1.999 54.199 52.037 0.271 0.000 0.628 18 A CB -1.261 17.831 19.000 0.153 0.000 0.814 18 A HN 0.492 nan 8.150 nan 0.000 0.444 19 T N 0.089 114.740 114.554 0.161 0.000 2.821 19 T HA -0.123 4.230 4.350 0.004 0.000 0.267 19 T C 1.692 176.458 174.700 0.111 0.000 1.046 19 T CA 1.603 63.782 62.100 0.131 0.000 1.139 19 T CB -0.227 68.688 68.868 0.079 0.000 0.871 19 T HN 0.691 nan 8.240 nan 0.000 0.454 20 E N 0.202 120.444 120.200 0.069 0.000 2.047 20 E HA -0.115 4.238 4.350 0.004 0.000 0.191 20 E C 1.970 178.596 176.600 0.043 0.000 0.987 20 E CA 1.118 57.495 56.400 -0.038 0.000 0.799 20 E CB -0.296 29.341 29.700 -0.106 0.000 0.752 20 E HN 0.535 nan 8.360 nan 0.000 0.449 21 Y N 0.691 121.097 120.300 0.176 0.000 2.165 21 Y HA -0.204 4.348 4.550 0.004 0.000 0.286 21 Y C 2.224 178.249 175.900 0.210 0.000 1.155 21 Y CA 1.038 59.283 58.100 0.243 0.000 1.164 21 Y CB -0.258 38.291 38.460 0.150 0.000 0.978 21 Y HN 0.028 nan 8.280 nan 0.000 0.513 22 I N -0.594 120.172 120.570 0.327 0.000 2.226 22 I HA -0.267 3.905 4.170 0.004 0.000 0.245 22 I C 2.608 178.932 176.117 0.345 0.000 1.100 22 I CA 1.623 63.083 61.300 0.268 0.000 1.374 22 I CB -0.720 37.431 38.000 0.252 0.000 1.057 22 I HN 0.274 nan 8.210 nan 0.000 0.413 23 G N -0.508 108.441 108.800 0.249 0.000 2.418 23 G HA2 -0.287 3.675 3.960 0.004 0.000 0.217 23 G HA3 -0.287 3.675 3.960 0.004 0.000 0.217 23 G C 1.446 176.442 174.900 0.160 0.000 1.158 23 G CA 0.670 45.869 45.100 0.166 0.000 0.771 23 G HN 0.284 nan 8.290 nan 0.000 0.545 24 Y N 1.321 121.715 120.300 0.157 0.000 2.224 24 Y HA 0.048 4.600 4.550 0.004 0.000 0.289 24 Y C 3.087 179.067 175.900 0.132 0.000 1.146 24 Y CA 0.446 58.618 58.100 0.120 0.000 1.182 24 Y CB -0.558 37.956 38.460 0.090 0.000 0.983 24 Y HN 0.270 nan 8.280 nan 0.000 0.524 25 A N -0.482 122.513 122.820 0.292 0.000 1.902 25 A HA -0.203 4.120 4.320 0.004 0.000 0.217 25 A C 2.134 179.798 177.584 0.134 0.000 1.181 25 A CA 1.297 53.424 52.037 0.150 0.000 0.623 25 A CB -1.204 17.826 19.000 0.050 0.000 0.818 25 A HN 0.611 nan 8.150 nan 0.000 0.443 26 W N 0.041 121.383 121.300 0.070 0.000 2.338 26 W HA -0.178 4.485 4.660 0.004 0.000 0.304 26 W C 2.737 179.283 176.519 0.045 0.000 1.212 26 W CA 1.797 59.167 57.345 0.042 0.000 1.264 26 W CB -0.657 28.816 29.460 0.021 0.000 1.142 26 W HN 0.465 nan 8.180 nan 0.000 0.512 27 A N -0.302 122.687 122.820 0.282 0.000 1.930 27 A HA -0.221 4.101 4.320 0.004 0.000 0.217 27 A C 2.000 179.674 177.584 0.150 0.000 1.175 27 A CA 1.735 53.886 52.037 0.189 0.000 0.627 27 A CB -0.927 18.181 19.000 0.181 0.000 0.815 27 A HN 0.277 nan 8.150 nan 0.000 0.443 28 M N -0.255 119.435 119.600 0.149 0.000 2.086 28 M HA -0.136 4.347 4.480 0.004 0.000 0.261 28 M C 1.858 178.201 176.300 0.071 0.000 1.067 28 M CA 1.815 57.174 55.300 0.098 0.000 1.116 28 M CB -0.161 32.491 32.600 0.086 0.000 1.348 28 M HN 0.231 nan 8.290 nan 0.000 0.407 29 V N -0.624 119.332 119.914 0.070 0.000 2.626 29 V HA -0.193 3.930 4.120 0.004 0.000 0.252 29 V C 2.248 178.384 176.094 0.071 0.000 1.067 29 V CA 1.135 63.464 62.300 0.048 0.000 1.081 29 V CB -0.710 31.122 31.823 0.015 0.000 0.686 29 V HN 0.358 nan 8.190 nan 0.000 0.468 30 V N -0.045 119.930 119.914 0.102 0.000 2.343 30 V HA -0.221 3.902 4.120 0.004 0.000 0.247 30 V C 2.414 178.549 176.094 0.068 0.000 1.051 30 V CA 1.999 64.357 62.300 0.096 0.000 1.036 30 V CB -0.250 31.636 31.823 0.105 0.000 0.654 30 V HN 0.446 nan 8.190 nan 0.000 0.451 31 V N -0.297 119.654 119.914 0.062 0.000 2.358 31 V HA -0.214 3.908 4.120 0.004 0.000 0.246 31 V C 2.138 178.252 176.094 0.034 0.000 1.047 31 V CA 1.992 64.320 62.300 0.045 0.000 1.035 31 V CB -0.442 31.407 31.823 0.043 0.000 0.658 31 V HN 0.434 nan 8.190 nan 0.000 0.452 32 I N -0.196 120.394 120.570 0.032 0.000 2.226 32 I HA -0.188 3.985 4.170 0.004 0.000 0.245 32 I C 2.350 178.480 176.117 0.022 0.000 1.100 32 I CA 1.239 62.551 61.300 0.021 0.000 1.374 32 I CB -0.387 37.623 38.000 0.016 0.000 1.057 32 I HN 0.152 nan 8.210 nan 0.000 0.413 33 V N 1.014 120.947 119.914 0.032 0.000 2.548 33 V HA -0.141 3.982 4.120 0.004 0.000 0.249 33 V C 2.577 178.694 176.094 0.038 0.000 1.055 33 V CA 1.929 64.250 62.300 0.035 0.000 1.065 33 V CB -1.170 30.680 31.823 0.045 0.000 0.681 33 V HN 0.555 nan 8.190 nan 0.000 0.462 34 G N -0.120 108.704 108.800 0.040 0.000 2.418 34 G HA2 -0.221 3.741 3.960 0.004 0.000 0.217 34 G HA3 -0.221 3.741 3.960 0.004 0.000 0.217 34 G C 1.773 176.695 174.900 0.036 0.000 1.158 34 G CA 1.048 46.172 45.100 0.041 0.000 0.771 34 G HN 0.588 nan 8.290 nan 0.000 0.545 35 A N 0.344 123.179 122.820 0.025 0.000 1.902 35 A HA -0.025 4.298 4.320 0.004 0.000 0.217 35 A C 2.535 180.126 177.584 0.012 0.000 1.181 35 A CA 2.471 54.514 52.037 0.010 0.000 0.623 35 A CB -0.922 18.077 19.000 -0.003 0.000 0.818 35 A HN 0.298 nan 8.150 nan 0.000 0.443 36 T N 0.188 114.753 114.554 0.019 0.000 2.821 36 T HA -0.026 4.326 4.350 0.004 0.000 0.267 36 T C 1.769 176.494 174.700 0.041 0.000 1.046 36 T CA 1.349 63.462 62.100 0.022 0.000 1.139 36 T CB -0.354 68.526 68.868 0.022 0.000 0.871 36 T HN 0.423 nan 8.240 nan 0.000 0.454 37 I N 1.180 121.779 120.570 0.049 0.000 2.252 37 I HA -0.071 4.101 4.170 0.004 0.000 0.245 37 I C 2.879 179.049 176.117 0.089 0.000 1.102 37 I CA 1.242 62.580 61.300 0.064 0.000 1.385 37 I CB -0.646 37.389 38.000 0.059 0.000 1.064 37 I HN 0.306 nan 8.210 nan 0.000 0.414 38 G N 1.139 109.994 108.800 0.091 0.000 2.404 38 G HA2 -0.159 3.804 3.960 0.004 0.000 0.215 38 G HA3 -0.159 3.804 3.960 0.004 0.000 0.215 38 G C 1.694 176.728 174.900 0.223 0.000 1.174 38 G CA 0.481 45.668 45.100 0.146 0.000 0.780 38 G HN 0.279 nan 8.290 nan 0.000 0.537 39 I N 0.259 120.890 120.570 0.102 0.000 2.226 39 I HA -0.115 4.057 4.170 0.004 0.000 0.245 39 I C 2.663 178.858 176.117 0.130 0.000 1.100 39 I CA 0.866 62.188 61.300 0.037 0.000 1.374 39 I CB -0.115 37.843 38.000 -0.071 0.000 1.057 39 I HN -0.011 nan 8.210 nan 0.000 0.413 40 K N 0.846 121.310 120.400 0.106 0.000 2.147 40 K HA -0.070 4.252 4.320 0.004 0.000 0.205 40 K C 2.064 178.759 176.600 0.159 0.000 1.049 40 K CA 1.148 57.501 56.287 0.109 0.000 0.936 40 K CB -0.573 31.974 32.500 0.078 0.000 0.722 40 K HN 0.353 nan 8.250 nan 0.000 0.446 41 L N -0.551 120.785 121.223 0.189 0.000 2.046 41 L HA -0.168 4.175 4.340 0.004 0.000 0.208 41 L C 2.202 179.234 176.870 0.271 0.000 1.077 41 L CA 1.120 56.094 54.840 0.224 0.000 0.747 41 L CB -0.354 41.815 42.059 0.184 0.000 0.896 41 L HN 0.032 nan 8.230 nan 0.000 0.432 42 F N 0.371 120.329 119.950 0.014 0.000 2.126 42 F HA -0.244 4.284 4.527 0.002 0.000 0.299 42 F C 2.586 178.438 175.800 0.087 0.000 1.096 42 F CA 1.340 59.314 58.000 -0.044 0.000 1.255 42 F CB -0.380 38.570 39.000 -0.084 0.000 0.997 42 F HN -0.080 nan 8.300 nan 0.000 0.479 43 K N 0.368 120.928 120.400 0.266 0.000 2.097 43 K HA -0.142 4.181 4.320 0.004 0.000 0.206 43 K C 2.023 178.726 176.600 0.172 0.000 1.049 43 K CA 0.998 57.392 56.287 0.178 0.000 0.933 43 K CB -0.404 32.169 32.500 0.123 0.000 0.717 43 K HN 0.167 nan 8.250 nan 0.000 0.442 44 K N 0.213 120.733 120.400 0.200 0.000 2.063 44 K HA -0.098 4.225 4.320 0.004 0.000 0.208 44 K C 2.211 178.905 176.600 0.157 0.000 1.048 44 K CA 1.152 57.535 56.287 0.160 0.000 0.928 44 K CB -0.542 32.059 32.500 0.168 0.000 0.713 44 K HN 0.091 nan 8.250 nan 0.000 0.442 45 F N 1.705 121.653 119.950 -0.004 0.000 2.171 45 F HA -0.163 4.366 4.527 0.004 0.000 0.300 45 F C 2.560 178.357 175.800 -0.005 0.000 1.090 45 F CA 1.240 59.222 58.000 -0.029 0.000 1.293 45 F CB -1.036 37.912 39.000 -0.087 0.000 1.013 45 F HN 0.031 nan 8.300 nan 0.000 0.486 46 T N -1.003 113.674 114.554 0.206 0.000 2.759 46 T HA -0.185 4.168 4.350 0.004 0.000 0.269 46 T C 2.278 177.023 174.700 0.075 0.000 1.042 46 T CA 1.753 63.928 62.100 0.125 0.000 1.140 46 T CB -0.406 68.531 68.868 0.114 0.000 0.864 46 T HN 0.182 nan 8.240 nan 0.000 0.455 47 S N 0.842 116.581 115.700 0.065 0.000 2.368 47 S HA -0.065 4.407 4.470 0.004 0.000 0.224 47 S C 2.140 176.741 174.600 0.002 0.000 1.029 47 S CA 0.790 59.008 58.200 0.030 0.000 0.988 47 S CB -0.107 63.109 63.200 0.027 0.000 0.838 47 S HN 0.360 nan 8.310 nan 0.000 0.462 48 K N 2.143 122.530 120.400 -0.022 0.000 2.097 48 K HA 0.124 4.447 4.320 0.004 0.000 0.206 48 K C 2.219 178.797 176.600 -0.036 0.000 1.049 48 K CA 1.264 57.513 56.287 -0.065 0.000 0.933 48 K CB -0.993 31.410 32.500 -0.161 0.000 0.717 48 K HN 0.368 nan 8.250 nan 0.000 0.442 49 A N 1.397 124.213 122.820 -0.006 0.000 1.930 49 A HA -0.051 4.271 4.320 0.004 0.000 0.217 49 A C 1.543 179.132 177.584 0.009 0.000 1.175 49 A CA 0.924 52.966 52.037 0.009 0.000 0.627 49 A CB -0.374 18.648 19.000 0.037 0.000 0.815 49 A HN 0.240 nan 8.150 nan 0.000 0.443 50 S N 0.000 115.708 115.700 0.013 0.000 0.000 50 S HA 0.000 4.473 4.470 0.004 0.000 0.000 50 S CA 0.000 58.207 58.200 0.012 0.000 0.000 50 S CB 0.000 63.210 63.200 0.017 0.000 0.000 50 S HN 0.000 nan 8.310 nan 0.000 0.000