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 1smw_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 4.541 4.480 0.101 0.000 0.227 1 M C 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.355 55.300 0.091 0.000 0.988 1 M CB 0.000 32.660 32.600 0.099 0.000 1.302 2 K N 0.795 121.296 120.400 0.168 0.000 2.095 2 K HA 0.318 4.667 4.320 0.049 0.000 0.252 2 K C -0.476 176.249 176.600 0.208 0.000 0.977 2 K CA -1.345 55.014 56.287 0.120 0.000 0.900 2 K CB 1.665 34.191 32.500 0.044 0.000 1.060 2 K HN 0.239 8.628 8.250 0.231 0.000 0.449 3 K N -0.777 119.666 120.400 0.071 0.000 2.126 3 K HA 0.374 4.942 4.320 0.201 -0.127 0.257 3 K C -0.395 176.238 176.600 0.055 0.000 1.007 3 K CA -0.262 56.094 56.287 0.115 0.000 0.928 3 K CB 1.660 34.153 32.500 -0.012 0.000 1.013 3 K HN -0.326 8.197 8.250 -0.008 -0.278 0.473 4 Y N -1.305 119.012 120.300 0.028 0.000 2.477 4 Y HA 0.579 5.215 4.550 -0.098 -0.145 0.347 4 Y C -1.014 174.943 175.900 0.095 0.000 0.981 4 Y CA -0.875 57.180 58.100 -0.076 0.000 1.033 4 Y CB 4.477 42.587 38.460 -0.582 0.000 1.245 4 Y HN 0.306 8.828 8.280 0.402 0.000 0.455 5 T N 2.570 117.202 114.554 0.130 0.000 2.887 5 T HA 0.669 5.253 4.350 0.122 -0.161 0.288 5 T C -1.678 172.846 174.700 -0.294 0.000 1.021 5 T CA -2.265 59.851 62.100 0.027 0.000 1.000 5 T CB 2.108 70.939 68.868 -0.062 0.000 1.034 5 T HN 0.805 9.053 8.240 0.013 0.000 0.467 6 C N 8.155 127.107 119.300 -0.581 0.000 2.555 6 C HA 0.063 3.300 4.460 -2.038 0.000 0.385 6 C C 1.293 176.037 174.990 -0.411 0.000 1.296 6 C CA -0.557 57.810 59.018 -1.085 0.000 1.757 6 C CB 0.176 27.531 27.740 -0.642 0.000 2.445 6 C HN 0.969 8.973 8.230 -0.196 0.109 0.571 7 T N 8.845 123.213 114.554 -0.310 0.000 3.160 7 T HA -0.023 4.253 4.350 -0.123 0.000 0.257 7 T C 0.015 174.656 174.700 -0.099 0.000 1.147 7 T CA 1.572 63.588 62.100 -0.140 0.000 1.064 7 T CB -0.956 67.866 68.868 -0.078 0.000 0.949 7 T HN 0.700 8.617 8.240 -0.360 0.108 0.526 8 V N 1.185 121.030 119.914 -0.116 0.000 2.581 8 V HA -0.059 4.035 4.120 -0.043 0.000 0.240 8 V C 1.057 177.123 176.094 -0.048 0.000 1.054 8 V CA 3.019 65.281 62.300 -0.062 0.000 1.076 8 V CB 1.051 32.846 31.823 -0.047 0.000 0.748 8 V HN -0.391 7.615 8.190 -0.185 0.073 0.474 9 C N -3.685 115.583 119.300 -0.052 0.000 3.230 9 C HA 0.444 4.898 4.460 -0.010 0.000 0.300 9 C C 1.022 176.016 174.990 0.007 0.000 1.292 9 C CA -0.941 58.071 59.018 -0.011 0.000 1.707 9 C CB 3.033 30.779 27.740 0.009 0.000 2.181 9 C HN -0.204 7.974 8.230 -0.086 0.000 0.655 10 G N 1.675 110.467 108.800 -0.013 0.000 2.194 10 G HA2 -0.390 3.583 3.960 -0.036 0.000 0.236 10 G HA3 -0.390 3.574 3.960 0.006 0.000 0.236 10 G C -1.008 173.923 174.900 0.051 0.000 0.987 10 G CA -0.207 44.892 45.100 -0.001 0.000 0.635 10 G HN -0.126 8.128 8.290 -0.061 0.000 0.520 11 Y N 2.076 122.373 120.300 -0.005 0.000 2.683 11 Y HA -0.259 4.344 4.550 0.089 0.000 0.340 11 Y C -1.465 174.524 175.900 0.148 0.000 1.245 11 Y CA 0.856 59.011 58.100 0.092 0.000 1.485 11 Y CB 0.887 39.441 38.460 0.156 0.000 1.328 11 Y HN -0.760 7.585 8.280 0.202 0.056 0.603 12 I N 6.279 126.431 120.570 -0.698 0.000 2.362 12 I HA 0.227 4.462 4.170 -0.129 -0.143 0.289 12 I C -1.110 174.619 176.117 -0.646 0.000 0.994 12 I CA -2.202 58.832 61.300 -0.443 0.000 1.158 12 I CB 0.723 38.562 38.000 -0.268 0.000 1.315 12 I HN -0.005 7.684 8.210 -0.867 0.000 0.451 13 Y N 9.060 129.293 120.300 -0.112 0.000 2.350 13 Y HA 0.092 4.733 4.550 0.152 0.000 0.340 13 Y C -2.261 173.690 175.900 0.084 0.000 1.006 13 Y CA -1.335 56.856 58.100 0.152 0.000 1.166 13 Y CB 1.737 40.459 38.460 0.436 0.000 1.168 13 Y HN 1.025 9.383 8.280 0.312 0.109 0.502 14 N N 8.392 126.690 118.700 -0.671 0.000 2.476 14 N HA 0.446 5.024 4.740 -0.269 0.000 0.257 14 N C -1.178 173.906 175.510 -0.710 0.000 0.970 14 N CA -4.422 48.347 53.050 -0.469 0.000 0.938 14 N CB 2.014 40.345 38.487 -0.261 0.000 1.144 14 N HN 0.286 8.282 8.380 -0.641 0.000 0.500 15 P HA -0.097 4.170 4.420 -0.255 0.000 0.219 15 P C 0.617 177.842 177.300 -0.126 0.000 1.146 15 P CA 2.074 65.051 63.100 -0.204 0.000 0.808 15 P CB 0.436 32.184 31.700 0.080 0.000 0.779 16 E N -3.548 116.581 120.200 -0.118 0.000 2.208 16 E HA -0.215 4.113 4.350 -0.036 0.000 0.193 16 E C 0.660 177.221 176.600 -0.065 0.000 0.988 16 E CA 2.130 58.492 56.400 -0.064 0.000 0.828 16 E CB -0.901 28.769 29.700 -0.049 0.000 0.763 16 E HN 0.507 8.758 8.360 -0.135 0.028 0.478 17 D N -2.811 117.523 120.400 -0.110 0.000 2.338 17 D HA 0.074 4.698 4.640 -0.026 0.000 0.208 17 D C 0.715 176.997 176.300 -0.030 0.000 0.997 17 D CA -0.169 53.795 54.000 -0.060 0.000 0.880 17 D CB 1.016 41.779 40.800 -0.062 0.000 0.980 17 D HN -0.522 7.605 8.370 -0.183 0.133 0.509 18 G N 0.015 108.757 108.800 -0.095 0.000 2.569 18 G HA2 -0.438 3.658 3.960 0.226 0.000 0.259 18 G HA3 -0.438 3.703 3.960 0.112 -0.114 0.259 18 G C -1.720 173.329 174.900 0.249 0.000 1.263 18 G CA 0.060 45.223 45.100 0.105 0.000 0.928 18 G HN -0.181 7.953 8.290 -0.261 0.000 0.572 19 D N -0.537 120.041 120.400 0.297 0.000 3.118 19 D HA 0.491 5.322 4.640 0.317 0.000 0.286 19 D C -0.954 175.483 176.300 0.228 0.000 1.255 19 D CA -1.965 52.245 54.000 0.349 0.000 0.748 19 D CB 0.020 41.176 40.800 0.593 0.000 1.332 19 D HN -0.083 8.300 8.370 0.224 0.121 0.575 20 P HA -0.119 4.447 4.420 0.090 -0.092 0.216 20 P C 1.044 178.403 177.300 0.097 0.000 1.150 20 P CA 2.092 65.254 63.100 0.103 0.000 0.843 20 P CB 0.355 32.100 31.700 0.076 0.000 0.787 21 D N -1.619 118.844 120.400 0.104 0.000 2.263 21 D HA -0.140 4.536 4.640 0.061 0.000 0.208 21 D C 0.784 177.135 176.300 0.084 0.000 0.971 21 D CA 2.096 56.143 54.000 0.079 0.000 0.867 21 D CB -0.640 40.203 40.800 0.073 0.000 0.929 21 D HN 0.430 8.854 8.370 0.120 0.018 0.492 22 N N -3.074 115.706 118.700 0.133 0.000 2.275 22 N HA 0.193 4.987 4.740 0.090 0.000 0.236 22 N C -0.163 175.443 175.510 0.160 0.000 1.154 22 N CA -0.514 52.625 53.050 0.148 0.000 0.866 22 N CB 0.557 39.167 38.487 0.205 0.000 1.093 22 N HN -0.523 7.801 8.380 0.169 0.157 0.515 23 G N -1.308 107.555 108.800 0.105 0.000 2.143 23 G HA2 -0.334 3.653 3.960 0.045 0.000 0.248 23 G HA3 -0.334 3.658 3.960 0.054 0.000 0.248 23 G C -0.672 174.248 174.900 0.033 0.000 0.991 23 G CA 0.348 45.485 45.100 0.062 0.000 0.689 23 G HN -0.265 7.910 8.290 0.095 0.172 0.522 24 V N 1.912 121.856 119.914 0.050 0.000 2.313 24 V HA 0.102 4.175 4.120 -0.077 0.000 0.278 24 V C -1.160 174.958 176.094 0.039 0.000 1.017 24 V CA -1.747 60.540 62.300 -0.022 0.000 0.823 24 V CB -0.194 31.556 31.823 -0.121 0.000 1.010 24 V HN -0.479 7.777 8.190 0.110 0.000 0.443 25 N N 9.150 127.859 118.700 0.016 0.000 2.503 25 N HA 0.177 4.940 4.740 0.038 0.000 0.267 25 N C -2.115 173.418 175.510 0.038 0.000 1.214 25 N CA -1.942 51.125 53.050 0.029 0.000 0.959 25 N CB -0.317 38.175 38.487 0.010 0.000 1.142 25 N HN 0.214 8.586 8.380 -0.012 0.000 0.455 26 P HA -0.375 4.073 4.420 0.019 -0.017 0.266 26 P C 0.633 177.942 177.300 0.016 0.000 1.195 26 P CA 1.032 64.144 63.100 0.019 0.000 0.768 26 P CB 0.203 31.909 31.700 0.010 0.000 0.838 27 G N 2.465 111.274 108.800 0.014 0.000 2.175 27 G HA2 -0.418 3.561 3.960 0.013 0.000 0.244 27 G HA3 -0.418 3.548 3.960 0.010 0.000 0.244 27 G C -0.639 174.279 174.900 0.030 0.000 0.982 27 G CA 0.019 45.129 45.100 0.016 0.000 0.641 27 G HN 0.879 9.072 8.290 0.003 0.099 0.527 28 T N 3.985 118.570 114.554 0.053 0.000 2.780 28 T HA -0.013 4.330 4.350 -0.010 0.000 0.294 28 T C -1.239 173.505 174.700 0.073 0.000 0.949 28 T CA 0.716 62.831 62.100 0.024 0.000 1.074 28 T CB 0.405 69.257 68.868 -0.027 0.000 0.910 28 T HN -0.606 7.628 8.240 0.073 0.050 0.501 29 D N 6.339 126.747 120.400 0.014 0.000 2.414 29 D HA -0.095 4.628 4.640 0.139 0.000 0.242 29 D C 1.489 177.732 176.300 -0.095 0.000 1.129 29 D CA -0.592 53.432 54.000 0.041 0.000 0.885 29 D CB 1.760 42.567 40.800 0.011 0.000 1.198 29 D HN 0.153 8.512 8.370 -0.017 0.000 0.437 30 F N 7.978 127.742 119.950 -0.309 0.000 2.115 30 F HA -0.426 3.494 4.527 -1.012 0.000 0.300 30 F C 0.995 176.426 175.800 -0.615 0.000 1.092 30 F CA 4.085 61.633 58.000 -0.754 0.000 1.245 30 F CB 0.561 38.817 39.000 -1.241 0.000 0.995 30 F HN 0.349 8.731 8.300 0.138 0.000 0.481 31 K N -2.669 117.526 120.400 -0.340 0.000 2.152 31 K HA -0.357 3.806 4.320 -0.262 0.000 0.206 31 K C 0.889 177.303 176.600 -0.311 0.000 1.048 31 K CA 2.527 58.651 56.287 -0.273 0.000 0.933 31 K CB -0.605 31.835 32.500 -0.100 0.000 0.721 31 K HN 0.202 8.327 8.250 -0.189 0.012 0.447 32 D N -2.914 117.308 120.400 -0.297 0.000 2.340 32 D HA -0.033 4.487 4.640 -0.201 0.000 0.220 32 D C 0.390 176.488 176.300 -0.336 0.000 1.039 32 D CA 0.443 54.292 54.000 -0.250 0.000 0.866 32 D CB 0.290 40.991 40.800 -0.166 0.000 0.913 32 D HN -0.500 7.576 8.370 -0.273 0.130 0.523 33 I N 2.385 122.628 120.570 -0.545 0.000 2.556 33 I HA -0.016 3.845 4.170 -0.514 0.000 0.284 33 I C -1.743 174.102 176.117 -0.452 0.000 1.114 33 I CA -1.658 59.257 61.300 -0.641 0.000 1.418 33 I CB 0.159 37.428 38.000 -1.219 0.000 1.394 33 I HN -0.555 7.071 8.210 -0.666 0.184 0.552 34 P HA -0.031 4.289 4.420 -0.166 0.000 0.262 34 P C -0.483 176.733 177.300 -0.140 0.000 1.182 34 P CA -0.032 62.968 63.100 -0.166 0.000 0.761 34 P CB 0.537 32.179 31.700 -0.096 0.000 0.795 35 D N 0.772 121.100 120.400 -0.120 0.000 2.403 35 D HA -0.262 4.300 4.640 -0.129 0.000 0.227 35 D C 0.154 176.442 176.300 -0.019 0.000 0.995 35 D CA 2.106 56.055 54.000 -0.085 0.000 0.928 35 D CB -0.281 40.474 40.800 -0.075 0.000 0.887 35 D HN 0.424 8.723 8.370 -0.117 0.000 0.529 36 D N -5.218 115.184 120.400 0.003 0.000 2.369 36 D HA -0.037 4.609 4.640 0.008 0.000 0.211 36 D C -0.455 175.874 176.300 0.048 0.000 1.077 36 D CA -0.892 53.117 54.000 0.016 0.000 0.842 36 D CB -0.897 39.903 40.800 0.001 0.000 0.947 36 D HN -0.186 8.098 8.370 -0.006 0.082 0.509 37 W N 2.585 123.794 121.300 -0.152 0.000 2.158 37 W HA -0.075 4.513 4.660 -0.120 0.000 0.339 37 W C -1.932 174.507 176.519 -0.133 0.000 1.294 37 W CA 2.287 59.536 57.345 -0.159 0.000 1.231 37 W CB 0.680 29.987 29.460 -0.254 0.000 1.143 37 W HN -0.454 7.653 8.180 0.161 0.169 0.571 38 V N -0.415 119.031 119.914 -0.780 0.000 3.074 38 V HA 0.272 4.230 4.120 -0.396 -0.075 0.314 38 V C -1.506 173.824 176.094 -1.273 0.000 1.117 38 V CA -3.565 58.316 62.300 -0.699 0.000 1.014 38 V CB 2.459 34.070 31.823 -0.353 0.000 1.057 38 V HN -0.356 7.244 8.190 -0.983 0.000 0.438 39 C N 3.681 122.598 119.300 -0.639 0.000 2.590 39 C HA 0.075 4.195 4.460 -0.566 0.000 0.411 39 C C 1.201 175.859 174.990 -0.554 0.000 1.420 39 C CA -1.505 57.236 59.018 -0.461 0.000 1.643 39 C CB -0.054 27.719 27.740 0.054 0.000 2.528 39 C HN 0.321 8.409 8.230 -0.237 0.000 0.606 40 P HA -0.149 4.051 4.420 -0.367 0.000 0.223 40 P C -0.764 176.348 177.300 -0.314 0.000 1.151 40 P CA 1.849 64.689 63.100 -0.433 0.000 0.787 40 P CB -0.127 31.373 31.700 -0.334 0.000 0.788 41 A N -1.558 121.056 122.820 -0.344 0.000 1.924 41 A HA -0.031 4.231 4.320 -0.097 0.000 0.211 41 A C 0.655 178.184 177.584 -0.092 0.000 1.198 41 A CA 1.154 53.106 52.037 -0.141 0.000 0.657 41 A CB 0.695 19.673 19.000 -0.035 0.000 0.852 41 A HN 0.090 7.902 8.150 -0.505 0.035 0.454 42 C N -5.888 113.354 119.300 -0.097 0.000 3.559 42 C HA 0.469 4.898 4.460 -0.053 0.000 0.314 42 C C 1.193 176.137 174.990 -0.077 0.000 1.419 42 C CA -1.060 57.920 59.018 -0.064 0.000 1.775 42 C CB 1.406 29.126 27.740 -0.035 0.000 2.430 42 C HN -0.360 7.797 8.230 -0.122 0.000 0.686 43 G N 1.967 110.694 108.800 -0.122 0.000 2.179 43 G HA2 -0.349 3.570 3.960 -0.191 0.000 0.260 43 G HA3 -0.349 3.550 3.960 -0.102 0.000 0.260 43 G C -0.619 174.231 174.900 -0.083 0.000 0.977 43 G CA 0.655 45.679 45.100 -0.128 0.000 0.641 43 G HN 0.212 8.306 8.290 -0.163 0.098 0.533 44 V N -2.065 117.831 119.914 -0.029 0.000 3.264 44 V HA 0.220 4.346 4.120 0.009 0.000 0.304 44 V C 0.359 176.501 176.094 0.079 0.000 1.086 44 V CA -1.806 60.511 62.300 0.028 0.000 1.090 44 V CB 0.014 31.867 31.823 0.050 0.000 1.112 44 V HN -1.047 7.084 8.190 -0.026 0.043 0.472 45 G N -1.890 106.973 108.800 0.106 0.000 2.606 45 G HA2 -0.011 3.993 3.960 0.074 0.000 0.252 45 G HA3 -0.011 4.018 3.960 0.115 0.000 0.252 45 G C 0.500 175.598 174.900 0.330 0.000 1.206 45 G CA -0.648 44.538 45.100 0.143 0.000 0.861 45 G HN 0.102 8.443 8.290 0.085 0.000 0.561 46 K N 0.980 121.554 120.400 0.291 0.000 2.211 46 K HA -0.369 4.216 4.320 0.442 0.000 0.204 46 K C 1.636 178.540 176.600 0.507 0.000 1.047 46 K CA 3.479 60.006 56.287 0.400 0.000 0.935 46 K CB -0.123 32.436 32.500 0.099 0.000 0.728 46 K HN 0.304 8.662 8.250 0.179 0.000 0.452 47 D N -4.683 115.909 120.400 0.320 0.000 2.378 47 D HA -0.192 4.613 4.640 0.276 0.000 0.222 47 D C 0.877 177.344 176.300 0.280 0.000 0.980 47 D CA 1.692 55.850 54.000 0.264 0.000 0.907 47 D CB -1.866 39.029 40.800 0.158 0.000 0.899 47 D HN 0.053 8.532 8.370 0.239 0.034 0.527 48 Q N -3.465 116.548 119.800 0.355 0.000 2.319 48 Q HA 0.125 4.551 4.340 0.143 0.000 0.202 48 Q C -1.180 174.921 176.000 0.168 0.000 0.896 48 Q CA -0.818 55.109 55.803 0.206 0.000 0.942 48 Q CB 0.657 29.466 28.738 0.119 0.000 1.083 48 Q HN -0.251 8.122 8.270 0.476 0.182 0.510 49 F N 0.379 120.456 119.950 0.211 0.000 2.378 49 F HA 0.447 5.292 4.527 0.144 -0.231 0.325 49 F C -0.088 175.786 175.800 0.124 0.000 1.097 49 F CA -0.238 57.864 58.000 0.170 0.000 1.079 49 F CB 2.150 41.260 39.000 0.184 0.000 1.240 49 F HN -0.405 8.176 8.300 0.769 0.181 0.519 50 E N -0.446 119.869 120.200 0.192 0.000 2.356 50 E HA 0.276 4.717 4.350 0.153 0.000 0.275 50 E C -2.075 174.397 176.600 -0.212 0.000 0.904 50 E CA -2.298 54.140 56.400 0.063 0.000 0.757 50 E CB 3.467 33.166 29.700 -0.002 0.000 1.232 50 E HN 0.489 8.928 8.360 0.131 0.000 0.442 51 E N 3.516 123.441 120.200 -0.458 0.000 2.414 51 E HA -0.146 2.813 4.350 -2.319 0.000 0.263 51 E C -0.570 175.714 176.600 -0.528 0.000 1.000 51 E CA 0.817 56.593 56.400 -1.041 0.000 0.914 51 E CB 0.740 30.076 29.700 -0.607 0.000 0.948 51 E HN 0.329 8.577 8.360 -0.187 0.000 0.444 52 V N 7.726 127.337 119.914 -0.505 0.000 2.368 52 V HA -0.044 3.957 4.120 -0.198 0.000 0.266 52 V C -1.043 174.931 176.094 -0.199 0.000 1.045 52 V CA -0.340 61.810 62.300 -0.251 0.000 0.899 52 V CB 0.363 32.076 31.823 -0.184 0.000 1.006 52 V HN 0.432 8.201 8.190 -0.701 0.000 0.470 53 E N 7.162 127.276 120.200 -0.143 0.000 2.259 53 E HA 0.003 4.289 4.350 -0.107 0.000 0.281 53 E C -0.701 175.856 176.600 -0.072 0.000 1.037 53 E CA -0.443 55.897 56.400 -0.100 0.000 0.854 53 E CB 0.775 30.429 29.700 -0.076 0.000 1.051 53 E HN 0.284 8.566 8.360 -0.131 0.000 0.409 54 E N 0.000 120.165 120.200 -0.058 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 29.677 29.700 -0.038 0.000 0.812 54 E HN 0.000 8.325 8.360 -0.058 0.000 0.440