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 2jzw_1_A DATA FIRST_RESID 12 DATA SEQUENCE NVKCFNCGKE GHTARNCRAP RKKGCWKCGK EGHQMKDCTE RQAN 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 12 N HA 0.000 4.723 4.740 -0.029 0.000 0.220 12 N C 0.000 175.492 175.510 -0.031 0.000 1.280 12 N CA 0.000 53.035 53.050 -0.026 0.000 0.885 12 N CB 0.000 38.467 38.487 -0.034 0.000 1.341 13 V N -1.655 118.217 119.914 -0.071 0.000 3.258 13 V HA 0.225 4.312 4.120 -0.055 0.000 0.299 13 V C -2.043 173.925 176.094 -0.209 0.000 1.376 13 V CA -1.046 61.193 62.300 -0.102 0.000 1.063 13 V CB 3.114 34.887 31.823 -0.082 0.000 1.103 13 V HN 0.204 8.341 8.190 -0.089 0.000 0.451 14 K N 2.116 122.326 120.400 -0.316 0.000 2.426 14 K HA 0.344 4.476 4.320 -0.398 -0.051 0.254 14 K C -1.433 174.672 176.600 -0.827 0.000 0.936 14 K CA -2.030 53.997 56.287 -0.433 0.000 0.801 14 K CB 0.645 32.976 32.500 -0.282 0.000 1.139 14 K HN 0.048 8.119 8.250 -0.298 0.000 0.424 15 C N 5.759 124.568 119.300 -0.819 0.000 2.642 15 C HA -0.079 3.675 4.460 -1.177 0.000 0.420 15 C C 0.828 175.221 174.990 -0.994 0.000 1.349 15 C CA 0.284 58.720 59.018 -0.970 0.000 1.821 15 C CB 0.185 27.519 27.740 -0.677 0.000 2.637 15 C HN 0.375 8.084 8.230 -0.670 0.119 0.605 16 F N 4.124 123.777 119.950 -0.495 0.000 2.335 16 F HA -0.124 4.139 4.527 -0.440 0.000 0.296 16 F C 0.614 175.868 175.800 -0.911 0.000 1.091 16 F CA 1.928 59.481 58.000 -0.745 0.000 1.399 16 F CB 0.085 38.406 39.000 -1.131 0.000 1.067 16 F HN 0.293 7.720 8.300 -1.454 0.000 0.520 17 N N -1.885 116.397 118.700 -0.698 0.000 2.396 17 N HA -0.155 4.346 4.740 -0.398 0.000 0.180 17 N C 0.258 175.652 175.510 -0.194 0.000 1.028 17 N CA 1.510 54.327 53.050 -0.388 0.000 0.893 17 N CB 0.579 38.939 38.487 -0.211 0.000 0.967 17 N HN -0.040 7.948 8.380 -0.653 0.000 0.440 18 C N -7.525 111.657 119.300 -0.197 0.000 4.673 18 C HA 0.242 4.653 4.460 -0.082 0.000 0.528 18 C C 0.021 174.933 174.990 -0.131 0.000 1.406 18 C CA 0.068 59.022 59.018 -0.107 0.000 2.438 18 C CB 1.372 29.096 27.740 -0.027 0.000 3.494 18 C HN -0.719 7.295 8.230 -0.295 0.039 0.537 19 G N 2.552 111.220 108.800 -0.220 0.000 2.561 19 G HA2 -0.313 3.569 3.960 -0.253 0.000 0.203 19 G HA3 -0.313 3.559 3.960 -0.147 0.000 0.203 19 G C -0.964 173.785 174.900 -0.251 0.000 1.101 19 G CA -0.058 44.911 45.100 -0.218 0.000 0.711 19 G HN -0.132 7.863 8.290 -0.310 0.109 0.511 20 K N 3.037 123.320 120.400 -0.196 0.000 2.527 20 K HA -0.197 4.040 4.320 -0.138 0.000 0.278 20 K C 0.141 176.509 176.600 -0.387 0.000 0.981 20 K CA 0.903 57.082 56.287 -0.181 0.000 1.009 20 K CB 0.490 32.992 32.500 0.004 0.000 0.895 20 K HN -0.387 7.724 8.250 -0.124 0.064 0.493 21 E N 1.082 121.123 120.200 -0.266 0.000 3.638 21 E HA -0.080 4.185 4.350 -0.363 -0.133 0.289 21 E C 2.033 178.476 176.600 -0.261 0.000 1.464 21 E CA 1.276 57.508 56.400 -0.280 0.000 1.396 21 E CB 0.500 30.109 29.700 -0.152 0.000 1.303 21 E HN 0.135 8.397 8.360 -0.162 0.000 0.785 22 G N -0.584 108.130 108.800 -0.143 0.000 2.435 22 G HA2 -0.380 3.566 3.960 -0.023 0.000 0.245 22 G HA3 -0.380 3.602 3.960 0.036 0.000 0.245 22 G C -0.712 174.193 174.900 0.009 0.000 1.073 22 G CA 1.204 46.286 45.100 -0.030 0.000 0.638 22 G HN 0.513 8.723 8.290 -0.132 0.000 0.521 23 H N -0.238 118.788 119.070 -0.074 0.000 2.931 23 H HA 0.412 4.946 4.556 -0.037 0.000 0.331 23 H C -2.290 172.974 175.328 -0.105 0.000 1.273 23 H CA -2.121 53.887 56.048 -0.066 0.000 1.171 23 H CB 1.767 31.492 29.762 -0.061 0.000 1.898 23 H HN -0.378 7.474 8.280 -0.528 0.111 0.562 24 T N -7.283 107.287 114.554 0.028 0.000 2.910 24 T HA 0.343 4.514 4.350 -0.298 0.000 0.287 24 T C 0.679 175.439 174.700 0.100 0.000 1.050 24 T CA -3.413 58.678 62.100 -0.015 0.000 1.011 24 T CB 3.922 72.897 68.868 0.179 0.000 1.195 24 T HN -0.351 7.994 8.240 0.175 0.000 0.540 25 A N 2.107 124.976 122.820 0.082 0.000 1.884 25 A HA -0.354 3.927 4.320 -0.064 0.000 0.219 25 A C 2.355 180.025 177.584 0.143 0.000 1.197 25 A CA 3.036 55.089 52.037 0.027 0.000 0.637 25 A CB -0.450 18.424 19.000 -0.210 0.000 0.827 25 A HN 0.658 8.933 8.150 0.208 0.000 0.450 26 R N -4.845 115.780 120.500 0.208 0.000 2.133 26 R HA -0.297 4.149 4.340 0.176 0.000 0.247 26 R C 0.757 177.123 176.300 0.110 0.000 1.151 26 R CA 2.449 58.649 56.100 0.167 0.000 0.971 26 R CB -0.927 29.469 30.300 0.160 0.000 0.866 26 R HN 0.135 8.564 8.270 0.265 0.000 0.447 27 N N -2.410 116.355 118.700 0.109 0.000 2.415 27 N HA 0.038 4.801 4.740 0.038 0.000 0.176 27 N C -0.037 175.460 175.510 -0.022 0.000 1.042 27 N CA 0.624 53.710 53.050 0.060 0.000 0.902 27 N CB 0.913 39.459 38.487 0.098 0.000 0.986 27 N HN -0.391 7.937 8.380 0.145 0.139 0.447 28 C N 2.586 121.896 119.300 0.018 0.000 2.657 28 C HA -0.123 4.107 4.460 -0.384 0.000 0.404 28 C C 0.198 175.149 174.990 -0.065 0.000 1.369 28 C CA 0.697 59.654 59.018 -0.101 0.000 1.665 28 C CB -1.299 26.469 27.740 0.046 0.000 2.453 28 C HN -0.236 7.949 8.230 0.121 0.118 0.599 29 R N 8.428 128.863 120.500 -0.108 0.000 4.164 29 R HA -0.013 4.312 4.340 -0.026 0.000 0.195 29 R C -1.052 175.223 176.300 -0.042 0.000 1.712 29 R CA -0.042 56.023 56.100 -0.057 0.000 1.457 29 R CB -1.648 28.613 30.300 -0.065 0.000 1.387 29 R HN 0.607 8.766 8.270 -0.186 0.000 0.785 30 A N 2.243 125.052 122.820 -0.017 0.000 2.566 30 A HA 0.424 4.739 4.320 -0.008 0.000 0.292 30 A C -2.948 174.651 177.584 0.024 0.000 1.112 30 A CA -2.729 49.305 52.037 -0.004 0.000 0.707 30 A CB 1.221 20.214 19.000 -0.013 0.000 1.302 30 A HN -0.407 7.687 8.150 -0.004 0.054 0.409 31 P HA 0.031 4.483 4.420 0.053 0.000 0.265 31 P C -1.158 176.190 177.300 0.081 0.000 1.222 31 P CA 0.058 63.188 63.100 0.050 0.000 0.767 31 P CB 0.219 31.942 31.700 0.039 0.000 0.801 32 R N 1.538 122.113 120.500 0.125 0.000 2.607 32 R HA 0.188 4.781 4.340 0.221 -0.120 0.261 32 R C -0.713 175.727 176.300 0.233 0.000 1.051 32 R CA -1.649 54.587 56.100 0.227 0.000 1.110 32 R CB 1.109 31.598 30.300 0.315 0.000 1.158 32 R HN 0.018 8.354 8.270 0.111 0.000 0.543 33 K N 0.338 120.956 120.400 0.364 0.000 2.098 33 K HA 0.160 4.571 4.320 0.152 0.000 0.244 33 K C -0.480 176.168 176.600 0.079 0.000 1.014 33 K CA -0.186 56.236 56.287 0.225 0.000 0.917 33 K CB 0.931 33.634 32.500 0.339 0.000 1.072 33 K HN 0.008 8.662 8.250 0.673 0.000 0.477 34 K N 0.004 120.400 120.400 -0.005 0.000 2.078 34 K HA -0.023 4.260 4.320 -0.061 0.000 0.203 34 K C -0.070 176.425 176.600 -0.174 0.000 1.043 34 K CA 0.725 56.969 56.287 -0.071 0.000 0.960 34 K CB 0.253 32.723 32.500 -0.050 0.000 0.761 34 K HN 0.268 8.526 8.250 0.013 0.000 0.448 35 G N -2.668 106.024 108.800 -0.180 0.000 2.531 35 G HA2 0.133 3.920 3.960 -0.288 0.000 0.313 35 G HA3 0.133 4.042 3.960 -0.210 -0.076 0.313 35 G C -1.146 173.540 174.900 -0.357 0.000 1.238 35 G CA -1.248 43.696 45.100 -0.260 0.000 0.994 35 G HN -0.744 7.480 8.290 -0.109 0.000 0.493 36 C N 1.051 120.135 119.300 -0.360 0.000 1.849 36 C HA -0.196 4.070 4.460 -0.323 0.000 0.424 36 C C 1.187 176.124 174.990 -0.089 0.000 1.528 36 C CA 1.136 59.996 59.018 -0.264 0.000 1.490 36 C CB -0.532 27.101 27.740 -0.178 0.000 2.760 36 C HN 0.018 7.925 8.230 -0.405 0.080 0.603 37 W N 7.004 128.307 121.300 0.005 0.000 2.338 37 W HA -0.234 4.452 4.660 0.043 0.000 0.304 37 W C 0.563 177.117 176.519 0.057 0.000 1.212 37 W CA 2.877 60.250 57.345 0.047 0.000 1.264 37 W CB -0.441 29.076 29.460 0.095 0.000 1.142 37 W HN 0.278 8.335 8.180 -0.205 0.000 0.512 38 K N -1.975 118.585 120.400 0.267 0.000 1.992 38 K HA -0.077 4.360 4.320 0.195 0.000 0.210 38 K C 1.377 178.056 176.600 0.133 0.000 1.036 38 K CA 1.741 58.140 56.287 0.186 0.000 0.946 38 K CB -0.016 32.577 32.500 0.156 0.000 0.742 38 K HN -0.186 8.211 8.250 0.245 0.000 0.442 39 C N -4.305 115.066 119.300 0.118 0.000 2.457 39 C HA 0.006 4.517 4.460 0.085 0.000 0.278 39 C C 1.613 176.647 174.990 0.073 0.000 1.309 39 C CA 0.718 59.795 59.018 0.098 0.000 1.735 39 C CB 0.519 28.335 27.740 0.126 0.000 1.992 39 C HN 0.002 8.310 8.230 0.131 0.000 0.493 40 G N 1.845 110.675 108.800 0.050 0.000 2.612 40 G HA2 -0.282 3.736 3.960 0.030 0.000 0.200 40 G HA3 -0.282 3.693 3.960 0.025 0.000 0.200 40 G C -1.082 173.785 174.900 -0.055 0.000 1.053 40 G CA -0.266 44.843 45.100 0.015 0.000 0.707 40 G HN -0.256 8.064 8.290 0.050 0.000 0.497 41 K N 1.288 121.645 120.400 -0.071 0.000 2.508 41 K HA -0.256 4.004 4.320 -0.100 0.000 0.273 41 K C -0.637 175.750 176.600 -0.355 0.000 0.964 41 K CA 1.016 57.207 56.287 -0.161 0.000 0.948 41 K CB 0.391 32.852 32.500 -0.064 0.000 0.917 41 K HN -0.642 7.606 8.250 -0.003 0.000 0.512 42 E N 0.463 120.467 120.200 -0.327 0.000 2.367 42 E HA 0.062 4.195 4.350 -0.362 0.000 0.204 42 E C 1.928 178.342 176.600 -0.311 0.000 0.840 42 E CA 1.007 57.220 56.400 -0.311 0.000 1.051 42 E CB 0.598 30.191 29.700 -0.179 0.000 1.051 42 E HN 0.328 8.554 8.360 -0.224 0.000 0.509 43 G N 1.398 110.056 108.800 -0.237 0.000 2.605 43 G HA2 -0.269 3.642 3.960 -0.081 0.000 0.222 43 G HA3 -0.269 3.666 3.960 -0.041 0.000 0.222 43 G C -1.061 173.801 174.900 -0.064 0.000 1.092 43 G CA 1.595 46.628 45.100 -0.111 0.000 0.730 43 G HN 0.475 8.640 8.290 -0.208 0.000 0.588 44 H N -5.618 113.407 119.070 -0.076 0.000 2.960 44 H HA 0.292 4.798 4.556 -0.084 0.000 0.323 44 H C -2.397 172.857 175.328 -0.124 0.000 1.326 44 H CA -2.073 53.923 56.048 -0.086 0.000 1.124 44 H CB 1.047 30.770 29.762 -0.065 0.000 1.853 44 H HN -0.807 6.948 8.280 -0.689 0.111 0.536 45 Q N -2.467 117.346 119.800 0.022 0.000 2.252 45 Q HA 0.365 4.545 4.340 -0.268 0.000 0.256 45 Q C 0.815 176.814 176.000 -0.002 0.000 1.020 45 Q CA -1.840 53.890 55.803 -0.121 0.000 0.913 45 Q CB 2.748 31.375 28.738 -0.186 0.000 1.286 45 Q HN 0.327 8.990 8.270 0.098 -0.334 0.480 46 M N 1.103 120.640 119.600 -0.105 0.000 2.080 46 M HA -0.292 4.224 4.480 0.059 0.000 0.260 46 M C 0.048 176.340 176.300 -0.014 0.000 1.068 46 M CA 3.624 58.919 55.300 -0.008 0.000 1.109 46 M CB -0.364 32.261 32.600 0.041 0.000 1.342 46 M HN 0.485 8.616 8.290 -0.264 0.000 0.405 47 K N -2.598 117.765 120.400 -0.062 0.000 2.020 47 K HA -0.241 4.050 4.320 -0.047 0.000 0.212 47 K C 1.357 177.939 176.600 -0.030 0.000 1.050 47 K CA 2.252 58.508 56.287 -0.051 0.000 0.929 47 K CB -0.586 31.876 32.500 -0.063 0.000 0.714 47 K HN -0.149 8.037 8.250 -0.106 0.000 0.443 48 D N -1.415 118.973 120.400 -0.019 0.000 2.104 48 D HA -0.155 4.466 4.640 -0.032 0.000 0.194 48 D C 0.244 176.503 176.300 -0.068 0.000 0.994 48 D CA 0.783 54.770 54.000 -0.022 0.000 0.830 48 D CB -0.066 40.749 40.800 0.025 0.000 0.959 48 D HN -0.197 8.161 8.370 -0.021 0.000 0.452 49 C N -0.041 119.227 119.300 -0.053 0.000 2.642 49 C HA -0.091 4.144 4.460 -0.375 0.000 0.420 49 C C -0.941 173.996 174.990 -0.088 0.000 1.349 49 C CA 1.378 60.305 59.018 -0.151 0.000 1.821 49 C CB 0.087 27.826 27.740 -0.002 0.000 2.637 49 C HN -0.276 7.983 8.230 0.049 0.000 0.605 50 T N 5.771 120.256 114.554 -0.115 0.000 3.604 50 T HA 0.205 4.602 4.350 -0.038 -0.070 0.305 50 T C -0.345 174.318 174.700 -0.060 0.000 0.978 50 T CA -1.205 60.856 62.100 -0.065 0.000 0.999 50 T CB 0.638 69.470 68.868 -0.060 0.000 1.204 50 T HN -0.158 7.969 8.240 -0.189 0.000 0.476 51 E N 2.129 122.291 120.200 -0.063 0.000 1.987 51 E HA -0.181 4.141 4.350 -0.048 0.000 0.200 51 E C 0.464 177.057 176.600 -0.011 0.000 0.990 51 E CA 2.099 58.477 56.400 -0.037 0.000 0.859 51 E CB 0.513 30.203 29.700 -0.017 0.000 0.805 51 E HN -0.269 8.123 8.360 -0.074 -0.077 0.499 52 R N -2.753 117.751 120.500 0.007 0.000 2.886 52 R HA 0.308 4.652 4.340 0.008 0.000 0.306 52 R C -1.027 175.287 176.300 0.023 0.000 1.300 52 R CA -0.546 55.562 56.100 0.014 0.000 1.441 52 R CB 0.281 30.592 30.300 0.018 0.000 1.328 52 R HN 0.238 8.518 8.270 0.017 0.000 0.629 53 Q N 1.224 121.036 119.800 0.020 0.000 3.181 53 Q HA 0.032 4.396 4.340 0.040 0.000 0.293 53 Q C -0.705 175.309 176.000 0.024 0.000 1.406 53 Q CA -0.384 55.436 55.803 0.028 0.000 1.026 53 Q CB -1.992 26.762 28.738 0.026 0.000 1.630 53 Q HN 0.204 8.480 8.270 0.010 0.000 0.553 54 A N 3.954 126.788 122.820 0.024 0.000 1.832 54 A HA -0.103 4.227 4.320 0.016 0.000 0.214 54 A C -0.683 176.915 177.584 0.024 0.000 1.204 54 A CA 1.541 53.590 52.037 0.020 0.000 0.606 54 A CB 0.583 19.594 19.000 0.018 0.000 0.849 54 A HN 0.152 8.260 8.150 0.026 0.058 0.445 55 N N 0.000 118.717 118.700 0.028 0.000 0.000 55 N HA 0.000 4.760 4.740 0.033 0.000 0.000 55 N CA 0.000 53.068 53.050 0.031 0.000 0.000 55 N CB 0.000 38.500 38.487 0.022 0.000 0.000 55 N HN 0.000 8.398 8.380 0.030 0.000 0.000