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 1smu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP ACGVGKDQFE DATA SEQUENCE EVEE 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 4.547 4.480 0.111 0.000 0.227 1 M C 0.000 176.361 176.300 0.101 0.000 1.140 1 M CA 0.000 55.358 55.300 0.096 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 K N 1.066 121.560 120.400 0.157 0.000 2.095 2 K HA 0.315 4.656 4.320 0.036 0.000 0.252 2 K C -0.377 176.332 176.600 0.181 0.000 0.977 2 K CA -1.534 54.813 56.287 0.100 0.000 0.900 2 K CB 1.609 34.123 32.500 0.023 0.000 1.060 2 K HN 0.245 8.628 8.250 0.222 0.000 0.449 3 K N -0.829 119.602 120.400 0.051 0.000 2.126 3 K HA 0.365 4.917 4.320 0.184 -0.122 0.257 3 K C -0.310 176.307 176.600 0.029 0.000 1.007 3 K CA -0.196 56.149 56.287 0.096 0.000 0.928 3 K CB 1.636 34.124 32.500 -0.021 0.000 1.013 3 K HN -0.310 8.111 8.250 -0.023 -0.185 0.473 4 Y N -1.642 118.670 120.300 0.020 0.000 2.512 4 Y HA 0.558 5.184 4.550 -0.106 -0.139 0.348 4 Y C -1.006 174.941 175.900 0.078 0.000 0.990 4 Y CA -0.847 57.201 58.100 -0.088 0.000 1.033 4 Y CB 4.534 42.625 38.460 -0.615 0.000 1.259 4 Y HN 0.374 8.880 8.280 0.377 0.000 0.461 5 T N 2.567 117.192 114.554 0.117 0.000 2.887 5 T HA 0.665 5.239 4.350 0.100 -0.164 0.288 5 T C -1.701 172.820 174.700 -0.299 0.000 1.021 5 T CA -2.103 60.005 62.100 0.014 0.000 1.000 5 T CB 2.159 70.987 68.868 -0.067 0.000 1.034 5 T HN 0.765 9.013 8.240 0.013 0.000 0.467 6 C N 7.882 126.829 119.300 -0.587 0.000 2.555 6 C HA 0.068 3.330 4.460 -1.996 0.000 0.385 6 C C 1.277 176.022 174.990 -0.408 0.000 1.296 6 C CA -0.517 57.845 59.018 -1.092 0.000 1.757 6 C CB -0.079 27.254 27.740 -0.678 0.000 2.445 6 C HN 0.887 8.883 8.230 -0.212 0.107 0.571 7 T N 8.136 122.508 114.554 -0.303 0.000 3.160 7 T HA -0.030 4.248 4.350 -0.118 0.000 0.257 7 T C 0.162 174.804 174.700 -0.097 0.000 1.147 7 T CA 1.765 63.783 62.100 -0.136 0.000 1.064 7 T CB -0.644 68.181 68.868 -0.073 0.000 0.949 7 T HN 0.635 8.561 8.240 -0.348 0.105 0.526 8 V N 0.758 120.603 119.914 -0.115 0.000 2.581 8 V HA -0.085 4.009 4.120 -0.043 0.000 0.240 8 V C 0.987 177.051 176.094 -0.049 0.000 1.054 8 V CA 2.674 64.936 62.300 -0.062 0.000 1.076 8 V CB 1.020 32.815 31.823 -0.047 0.000 0.748 8 V HN -0.418 7.587 8.190 -0.185 0.073 0.474 9 C N -3.391 115.876 119.300 -0.055 0.000 3.065 9 C HA 0.445 4.898 4.460 -0.012 0.000 0.285 9 C C 1.057 176.049 174.990 0.004 0.000 1.257 9 C CA -0.963 58.047 59.018 -0.014 0.000 1.691 9 C CB 2.841 30.584 27.740 0.005 0.000 2.089 9 C HN -0.191 7.985 8.230 -0.091 0.000 0.630 10 G N 0.965 109.754 108.800 -0.018 0.000 2.194 10 G HA2 -0.371 3.596 3.960 -0.038 0.000 0.236 10 G HA3 -0.371 3.591 3.960 0.004 0.000 0.236 10 G C -1.382 173.545 174.900 0.045 0.000 0.987 10 G CA -0.243 44.853 45.100 -0.005 0.000 0.635 10 G HN -0.004 8.246 8.290 -0.066 0.000 0.520 11 Y N 2.844 123.136 120.300 -0.013 0.000 2.683 11 Y HA -0.298 4.302 4.550 0.082 0.000 0.340 11 Y C -1.758 174.223 175.900 0.135 0.000 1.245 11 Y CA 1.176 59.326 58.100 0.082 0.000 1.485 11 Y CB 0.729 39.276 38.460 0.145 0.000 1.328 11 Y HN -0.810 7.526 8.280 0.191 0.059 0.603 12 I N 6.695 126.839 120.570 -0.710 0.000 2.378 12 I HA 0.201 4.438 4.170 -0.140 -0.150 0.291 12 I C -1.349 174.383 176.117 -0.642 0.000 0.992 12 I CA -1.193 59.836 61.300 -0.451 0.000 1.154 12 I CB 1.743 39.586 38.000 -0.262 0.000 1.315 12 I HN 0.016 7.704 8.210 -0.871 0.000 0.448 13 Y N 9.265 129.497 120.300 -0.113 0.000 2.350 13 Y HA 0.108 4.751 4.550 0.155 0.000 0.340 13 Y C -2.278 173.672 175.900 0.084 0.000 1.006 13 Y CA -1.259 56.935 58.100 0.156 0.000 1.166 13 Y CB 1.770 40.500 38.460 0.449 0.000 1.168 13 Y HN 1.051 9.403 8.280 0.304 0.111 0.502 14 N N 8.369 126.673 118.700 -0.661 0.000 2.446 14 N HA 0.444 5.023 4.740 -0.268 0.000 0.265 14 N C -1.203 173.884 175.510 -0.704 0.000 0.975 14 N CA -4.432 48.341 53.050 -0.462 0.000 0.928 14 N CB 2.071 40.406 38.487 -0.254 0.000 1.160 14 N HN 0.274 8.276 8.380 -0.630 0.000 0.495 15 P HA -0.136 4.129 4.420 -0.259 0.000 0.221 15 P C 0.785 178.011 177.300 -0.123 0.000 1.145 15 P CA 2.021 65.005 63.100 -0.194 0.000 0.795 15 P CB 0.430 32.182 31.700 0.088 0.000 0.775 16 E N -2.817 117.312 120.200 -0.119 0.000 2.204 16 E HA -0.240 4.088 4.350 -0.037 0.000 0.194 16 E C 0.592 177.153 176.600 -0.065 0.000 0.989 16 E CA 2.285 58.646 56.400 -0.065 0.000 0.824 16 E CB -0.627 29.040 29.700 -0.054 0.000 0.756 16 E HN 0.501 8.742 8.360 -0.139 0.035 0.477 17 D N -3.378 116.957 120.400 -0.109 0.000 2.388 17 D HA 0.092 4.717 4.640 -0.026 0.000 0.208 17 D C 0.631 176.912 176.300 -0.031 0.000 1.035 17 D CA -0.165 53.799 54.000 -0.059 0.000 0.875 17 D CB 1.168 41.934 40.800 -0.057 0.000 0.984 17 D HN -0.530 7.601 8.370 -0.180 0.131 0.508 18 G N 0.161 108.902 108.800 -0.098 0.000 2.575 18 G HA2 -0.442 3.648 3.960 0.216 0.000 0.267 18 G HA3 -0.442 3.796 3.960 0.110 -0.212 0.267 18 G C -1.711 173.335 174.900 0.242 0.000 1.264 18 G CA 0.110 45.269 45.100 0.098 0.000 0.935 18 G HN -0.134 7.914 8.290 -0.258 0.087 0.568 19 D N -0.517 120.058 120.400 0.290 0.000 2.978 19 D HA 0.492 5.322 4.640 0.317 0.000 0.268 19 D C -0.981 175.454 176.300 0.224 0.000 1.252 19 D CA -1.981 52.226 54.000 0.345 0.000 0.771 19 D CB 0.003 41.158 40.800 0.591 0.000 1.361 19 D HN -0.161 8.221 8.370 0.217 0.119 0.558 20 P HA -0.119 4.449 4.420 0.088 -0.096 0.216 20 P C 0.987 178.345 177.300 0.097 0.000 1.150 20 P CA 2.081 65.242 63.100 0.102 0.000 0.843 20 P CB 0.358 32.102 31.700 0.074 0.000 0.787 21 D N -1.803 118.660 120.400 0.104 0.000 2.309 21 D HA -0.141 4.537 4.640 0.062 0.000 0.212 21 D C 0.719 177.070 176.300 0.086 0.000 0.968 21 D CA 2.060 56.108 54.000 0.080 0.000 0.882 21 D CB -0.707 40.136 40.800 0.073 0.000 0.918 21 D HN 0.461 8.903 8.370 0.119 0.000 0.503 22 N N -3.010 115.771 118.700 0.135 0.000 2.275 22 N HA 0.194 4.992 4.740 0.096 0.000 0.236 22 N C -0.174 175.433 175.510 0.162 0.000 1.154 22 N CA -0.493 52.650 53.050 0.155 0.000 0.866 22 N CB 0.591 39.210 38.487 0.220 0.000 1.093 22 N HN -0.535 7.781 8.380 0.169 0.166 0.515 23 G N -1.241 107.622 108.800 0.104 0.000 2.143 23 G HA2 -0.340 3.646 3.960 0.043 0.000 0.248 23 G HA3 -0.340 3.650 3.960 0.050 0.000 0.248 23 G C -0.662 174.254 174.900 0.027 0.000 0.991 23 G CA 0.391 45.526 45.100 0.058 0.000 0.689 23 G HN -0.250 7.925 8.290 0.095 0.171 0.522 24 V N 1.939 121.878 119.914 0.041 0.000 2.311 24 V HA 0.095 4.166 4.120 -0.082 0.000 0.275 24 V C -1.124 174.991 176.094 0.034 0.000 1.022 24 V CA -1.788 60.494 62.300 -0.030 0.000 0.830 24 V CB -0.362 31.378 31.823 -0.139 0.000 1.012 24 V HN -0.503 7.747 8.190 0.101 0.000 0.452 25 N N 9.078 127.786 118.700 0.012 0.000 2.503 25 N HA 0.180 4.941 4.740 0.036 0.000 0.267 25 N C -2.032 173.500 175.510 0.036 0.000 1.214 25 N CA -2.105 50.961 53.050 0.026 0.000 0.959 25 N CB -0.359 38.133 38.487 0.008 0.000 1.142 25 N HN 0.216 8.586 8.380 -0.015 0.000 0.455 26 P HA -0.365 4.081 4.420 0.019 -0.015 0.266 26 P C 0.592 177.901 177.300 0.016 0.000 1.195 26 P CA 0.996 64.108 63.100 0.019 0.000 0.768 26 P CB 0.167 31.873 31.700 0.010 0.000 0.838 27 G N 2.568 111.377 108.800 0.015 0.000 2.157 27 G HA2 -0.415 3.554 3.960 0.015 0.000 0.239 27 G HA3 -0.415 3.552 3.960 0.010 0.000 0.239 27 G C -0.666 174.252 174.900 0.030 0.000 0.982 27 G CA 0.012 45.122 45.100 0.017 0.000 0.650 27 G HN 0.831 9.027 8.290 0.006 0.097 0.527 28 T N 3.895 118.481 114.554 0.053 0.000 2.743 28 T HA -0.004 4.341 4.350 -0.009 0.000 0.293 28 T C -1.272 173.473 174.700 0.074 0.000 0.945 28 T CA 0.867 62.982 62.100 0.025 0.000 1.030 28 T CB 0.513 69.366 68.868 -0.026 0.000 0.912 28 T HN -0.623 7.613 8.240 0.073 0.048 0.483 29 D N 6.455 126.867 120.400 0.019 0.000 2.414 29 D HA -0.081 4.646 4.640 0.144 0.000 0.242 29 D C 1.022 177.273 176.300 -0.082 0.000 1.129 29 D CA -0.219 53.809 54.000 0.047 0.000 0.885 29 D CB 1.130 41.939 40.800 0.015 0.000 1.198 29 D HN 0.253 8.616 8.370 -0.011 0.000 0.437 30 F N 7.285 127.059 119.950 -0.293 0.000 2.120 30 F HA -0.436 3.503 4.527 -0.981 0.000 0.300 30 F C 1.229 176.669 175.800 -0.601 0.000 1.095 30 F CA 4.407 61.968 58.000 -0.731 0.000 1.249 30 F CB 0.559 38.828 39.000 -1.218 0.000 0.995 30 F HN 0.689 9.084 8.300 0.157 0.000 0.480 31 K N -3.832 116.372 120.400 -0.327 0.000 2.280 31 K HA -0.325 3.795 4.320 -0.334 0.000 0.202 31 K C 0.179 176.594 176.600 -0.309 0.000 1.047 31 K CA 2.094 58.212 56.287 -0.282 0.000 0.942 31 K CB -0.686 31.755 32.500 -0.098 0.000 0.739 31 K HN 0.067 8.214 8.250 -0.172 0.000 0.457 32 D N -1.658 118.565 120.400 -0.295 0.000 2.340 32 D HA -0.044 4.476 4.640 -0.199 0.000 0.220 32 D C 0.084 176.183 176.300 -0.335 0.000 1.039 32 D CA 0.483 54.335 54.000 -0.246 0.000 0.866 32 D CB 0.172 40.874 40.800 -0.163 0.000 0.913 32 D HN -0.522 7.544 8.370 -0.274 0.140 0.523 33 I N 2.103 122.346 120.570 -0.545 0.000 2.648 33 I HA -0.021 3.841 4.170 -0.513 0.000 0.284 33 I C -1.555 174.290 176.117 -0.453 0.000 1.153 33 I CA -1.660 59.256 61.300 -0.639 0.000 1.426 33 I CB 0.161 37.439 38.000 -1.203 0.000 1.381 33 I HN -0.587 7.042 8.210 -0.667 0.180 0.571 34 P HA -0.004 4.313 4.420 -0.172 0.000 0.262 34 P C -0.475 176.740 177.300 -0.142 0.000 1.182 34 P CA -0.151 62.847 63.100 -0.169 0.000 0.761 34 P CB 0.471 32.111 31.700 -0.100 0.000 0.795 35 D N 0.868 121.193 120.400 -0.124 0.000 2.411 35 D HA -0.282 4.278 4.640 -0.134 0.000 0.226 35 D C 0.209 176.494 176.300 -0.025 0.000 0.988 35 D CA 2.221 56.168 54.000 -0.089 0.000 0.938 35 D CB -0.263 40.490 40.800 -0.078 0.000 0.883 35 D HN 0.430 8.727 8.370 -0.122 0.000 0.525 36 D N -5.219 115.181 120.400 -0.000 0.000 2.369 36 D HA -0.037 4.606 4.640 0.005 0.000 0.211 36 D C -0.430 175.897 176.300 0.045 0.000 1.077 36 D CA -0.903 53.104 54.000 0.013 0.000 0.842 36 D CB -0.899 39.901 40.800 -0.000 0.000 0.947 36 D HN -0.185 8.102 8.370 -0.009 0.078 0.509 37 W N 2.584 123.792 121.300 -0.154 0.000 2.158 37 W HA -0.077 4.510 4.660 -0.120 0.000 0.339 37 W C -1.900 174.537 176.519 -0.136 0.000 1.294 37 W CA 2.389 59.638 57.345 -0.161 0.000 1.231 37 W CB 0.722 30.030 29.460 -0.254 0.000 1.143 37 W HN -0.442 7.664 8.180 0.158 0.169 0.571 38 V N -1.324 118.131 119.914 -0.764 0.000 3.074 38 V HA 0.303 4.270 4.120 -0.395 -0.084 0.314 38 V C -1.433 173.897 176.094 -1.273 0.000 1.117 38 V CA -2.910 58.975 62.300 -0.692 0.000 1.014 38 V CB 2.937 34.545 31.823 -0.358 0.000 1.057 38 V HN -0.388 7.226 8.190 -0.960 0.000 0.438 39 C N 3.860 122.777 119.300 -0.639 0.000 2.590 39 C HA 0.089 4.198 4.460 -0.585 0.000 0.411 39 C C 1.197 175.858 174.990 -0.548 0.000 1.420 39 C CA -1.746 56.995 59.018 -0.461 0.000 1.643 39 C CB 0.071 27.846 27.740 0.058 0.000 2.528 39 C HN 0.336 8.422 8.230 -0.240 0.000 0.606 40 P HA -0.145 4.061 4.420 -0.355 0.000 0.223 40 P C -0.739 176.382 177.300 -0.298 0.000 1.151 40 P CA 1.841 64.692 63.100 -0.415 0.000 0.787 40 P CB -0.127 31.390 31.700 -0.304 0.000 0.788 41 A N -1.505 121.117 122.820 -0.330 0.000 1.924 41 A HA -0.038 4.228 4.320 -0.091 0.000 0.211 41 A C 0.694 178.224 177.584 -0.090 0.000 1.198 41 A CA 1.168 53.124 52.037 -0.135 0.000 0.657 41 A CB 0.664 19.642 19.000 -0.035 0.000 0.852 41 A HN 0.114 7.932 8.150 -0.494 0.036 0.454 42 C N -5.849 113.394 119.300 -0.096 0.000 3.392 42 C HA 0.467 4.895 4.460 -0.053 0.000 0.301 42 C C 1.188 176.131 174.990 -0.077 0.000 1.354 42 C CA -1.019 57.960 59.018 -0.064 0.000 1.732 42 C CB 1.393 29.111 27.740 -0.037 0.000 2.269 42 C HN -0.347 7.810 8.230 -0.122 0.000 0.673 43 G N 2.100 110.827 108.800 -0.121 0.000 2.179 43 G HA2 -0.337 3.582 3.960 -0.188 0.000 0.260 43 G HA3 -0.337 3.563 3.960 -0.101 0.000 0.260 43 G C -0.506 174.344 174.900 -0.083 0.000 0.977 43 G CA 0.567 45.591 45.100 -0.126 0.000 0.641 43 G HN 0.171 8.264 8.290 -0.163 0.099 0.533 44 V N -2.136 117.760 119.914 -0.030 0.000 3.319 44 V HA 0.206 4.330 4.120 0.007 0.000 0.303 44 V C 0.398 176.536 176.094 0.073 0.000 1.094 44 V CA -1.194 61.121 62.300 0.027 0.000 1.106 44 V CB 0.017 31.868 31.823 0.048 0.000 1.099 44 V HN -1.042 7.089 8.190 -0.027 0.043 0.476 45 G N -1.578 107.282 108.800 0.100 0.000 2.634 45 G HA2 -0.010 3.985 3.960 0.058 0.000 0.255 45 G HA3 -0.010 4.013 3.960 0.105 0.000 0.255 45 G C 0.388 175.469 174.900 0.301 0.000 1.205 45 G CA -0.710 44.466 45.100 0.128 0.000 0.884 45 G HN 0.198 8.537 8.290 0.082 0.000 0.549 46 K N 0.688 121.243 120.400 0.259 0.000 2.209 46 K HA -0.354 4.192 4.320 0.378 0.000 0.204 46 K C 1.621 178.510 176.600 0.482 0.000 1.048 46 K CA 3.389 59.892 56.287 0.360 0.000 0.940 46 K CB -0.082 32.468 32.500 0.083 0.000 0.729 46 K HN 0.306 8.649 8.250 0.155 0.000 0.451 47 D N -5.909 114.674 120.400 0.305 0.000 2.378 47 D HA -0.222 4.577 4.640 0.266 0.000 0.222 47 D C 0.650 177.116 176.300 0.276 0.000 0.980 47 D CA 1.300 55.453 54.000 0.256 0.000 0.907 47 D CB -1.886 39.005 40.800 0.152 0.000 0.899 47 D HN 0.238 8.709 8.370 0.226 0.034 0.527 48 Q N -3.671 116.342 119.800 0.355 0.000 2.319 48 Q HA 0.170 4.599 4.340 0.148 0.000 0.202 48 Q C -0.704 175.410 176.000 0.190 0.000 0.896 48 Q CA -1.130 54.801 55.803 0.214 0.000 0.942 48 Q CB 0.226 29.039 28.738 0.125 0.000 1.083 48 Q HN -0.418 7.961 8.270 0.475 0.176 0.510 49 F N 0.462 120.540 119.950 0.213 0.000 2.378 49 F HA 0.573 5.414 4.527 0.147 -0.226 0.325 49 F C 0.682 176.560 175.800 0.130 0.000 1.097 49 F CA -0.308 57.797 58.000 0.175 0.000 1.079 49 F CB 1.648 40.765 39.000 0.195 0.000 1.240 49 F HN -0.378 8.201 8.300 0.766 0.180 0.519 50 E N 0.450 120.767 120.200 0.194 0.000 2.340 50 E HA 0.329 4.772 4.350 0.155 0.000 0.273 50 E C -1.858 174.632 176.600 -0.184 0.000 0.891 50 E CA -1.723 54.721 56.400 0.073 0.000 0.757 50 E CB 4.493 34.193 29.700 -0.000 0.000 1.231 50 E HN 0.369 8.807 8.360 0.129 0.000 0.439 51 E N 3.672 123.617 120.200 -0.425 0.000 2.414 51 E HA -0.171 2.757 4.350 -2.369 0.000 0.263 51 E C -0.535 175.750 176.600 -0.524 0.000 1.000 51 E CA 0.759 56.530 56.400 -1.048 0.000 0.914 51 E CB 0.695 30.029 29.700 -0.609 0.000 0.948 51 E HN 0.353 8.619 8.360 -0.157 0.000 0.444 52 V N 6.462 126.075 119.914 -0.503 0.000 2.368 52 V HA 0.024 4.026 4.120 -0.196 0.000 0.266 52 V C -1.285 174.690 176.094 -0.199 0.000 1.045 52 V CA -0.228 61.922 62.300 -0.250 0.000 0.899 52 V CB 0.825 32.536 31.823 -0.186 0.000 1.006 52 V HN 0.333 8.102 8.190 -0.701 0.000 0.470 53 E N 8.049 128.164 120.200 -0.143 0.000 2.223 53 E HA -0.026 4.260 4.350 -0.106 0.000 0.282 53 E C -0.508 176.049 176.600 -0.072 0.000 1.046 53 E CA -0.302 56.038 56.400 -0.099 0.000 0.857 53 E CB 0.767 30.420 29.700 -0.078 0.000 1.055 53 E HN 0.341 8.622 8.360 -0.131 0.000 0.409 54 E N 0.000 120.164 120.200 -0.060 0.000 2.725 54 E HA 0.000 4.323 4.350 -0.045 0.000 0.291 54 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 54 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 54 E HN 0.000 8.323 8.360 -0.061 0.000 0.440