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 1fh1_1_A DATA FIRST_RESID 5 DATA SEQUENCE LTLEIISAIN KLVXXXXXXX XXXXXXXXXX XXXXXXXXXX XLGLADVLWD DATA SEQUENCE LEQLXXXXXX XXXXXXXXXX XNIGDVVEAV RG 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 5 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 5 L C 0.000 176.870 176.870 -0.000 0.000 1.165 5 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 5 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 6 T N 1.256 115.810 114.554 -0.000 0.000 2.684 6 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 6 T C 2.094 176.794 174.700 -0.000 0.000 1.036 6 T CA 2.657 64.757 62.100 -0.000 0.000 1.148 6 T CB -0.590 68.278 68.868 -0.000 0.000 0.863 6 T HN -0.097 8.143 8.240 -0.000 0.000 0.436 7 L N -0.903 120.320 121.223 -0.000 0.000 2.012 7 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 7 L C 1.015 177.885 176.870 -0.000 0.000 1.073 7 L CA 2.658 57.498 54.840 -0.000 0.000 0.748 7 L CB -1.521 40.538 42.059 -0.000 0.000 0.891 7 L HN -0.281 7.949 8.230 -0.000 0.000 0.431 8 E N -3.384 116.816 120.200 -0.000 0.000 2.058 8 E HA -0.226 4.161 4.350 -0.000 -0.037 0.194 8 E C 2.052 178.652 176.600 -0.000 0.000 0.997 8 E CA 1.956 58.356 56.400 -0.000 0.000 0.801 8 E CB -0.666 29.034 29.700 -0.000 0.000 0.746 8 E HN -0.282 8.078 8.360 -0.000 0.000 0.450 9 I N -2.037 118.533 120.570 -0.000 0.000 2.290 9 I HA -0.368 3.802 4.170 -0.000 0.000 0.253 9 I C 1.258 177.375 176.117 -0.000 0.000 1.112 9 I CA 2.853 64.153 61.300 -0.000 0.000 1.377 9 I CB -1.172 36.828 38.000 -0.000 0.000 1.060 9 I HN 0.008 8.218 8.210 -0.000 0.000 0.428 10 I N -4.250 116.320 120.570 -0.000 0.000 2.163 10 I HA -0.340 3.680 4.170 -0.000 0.151 0.243 10 I C 2.171 178.288 176.117 -0.000 0.000 1.085 10 I CA 2.789 64.089 61.300 -0.000 0.000 1.347 10 I CB -0.408 37.592 38.000 -0.000 0.000 1.044 10 I HN -0.540 7.664 8.210 -0.000 0.006 0.408 11 S N -0.622 115.078 115.700 -0.000 0.000 2.359 11 S HA -0.328 4.142 4.470 -0.000 0.000 0.224 11 S C 1.939 176.539 174.600 -0.000 0.000 1.035 11 S CA 2.824 61.024 58.200 -0.000 0.000 1.018 11 S CB -1.035 62.165 63.200 -0.000 0.000 0.876 11 S HN -0.415 7.695 8.310 -0.000 0.200 0.448 12 A N -0.147 122.673 122.820 -0.000 0.000 1.883 12 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 12 A C 1.814 179.398 177.584 -0.000 0.000 1.186 12 A CA 2.424 54.462 52.037 -0.000 0.000 0.624 12 A CB -0.356 18.644 19.000 -0.000 0.000 0.822 12 A HN -0.076 7.975 8.150 -0.000 0.099 0.444 13 I N -2.232 118.338 120.570 -0.000 0.000 2.151 13 I HA -0.635 3.535 4.170 -0.000 0.000 0.236 13 I C 1.700 177.817 176.117 -0.000 0.000 1.000 13 I CA 3.025 64.325 61.300 -0.000 0.000 1.285 13 I CB -1.598 36.402 38.000 -0.000 0.000 0.994 13 I HN -0.263 7.821 8.210 -0.000 0.126 0.396 14 N N -0.472 118.228 118.700 -0.000 0.000 2.069 14 N HA -0.448 4.292 4.740 -0.000 0.000 0.191 14 N C 1.666 177.176 175.510 -0.000 0.000 1.031 14 N CA 2.417 55.467 53.050 -0.000 0.000 0.852 14 N CB -0.888 37.599 38.487 -0.000 0.000 1.018 14 N HN 0.319 8.699 8.380 -0.000 0.000 0.423 15 K N -1.799 118.601 120.400 -0.000 0.000 2.032 15 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 15 K C 1.803 178.403 176.600 -0.000 0.000 1.048 15 K CA 1.272 57.559 56.287 -0.000 0.000 0.927 15 K CB -1.316 31.184 32.500 -0.000 0.000 0.712 15 K HN -0.120 8.130 8.250 -0.000 0.000 0.441 16 L N -2.980 118.243 121.223 -0.000 0.000 2.012 16 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 16 L C 1.263 178.133 176.870 -0.000 0.000 1.073 16 L CA 1.537 56.377 54.840 -0.000 0.000 0.748 16 L CB -0.465 41.594 42.059 -0.000 0.000 0.891 16 L HN -0.469 7.761 8.230 -0.000 0.000 0.431 47 G N 0.560 109.360 108.800 -0.000 0.000 2.446 47 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 47 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 47 G C 1.509 176.409 174.900 -0.000 0.000 1.168 47 G CA 1.369 46.468 45.100 -0.000 0.000 0.771 47 G HN -0.020 8.270 8.290 -0.000 0.000 0.551 48 L N 0.241 121.464 121.223 -0.000 0.000 2.012 48 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 48 L C 2.225 179.095 176.870 -0.000 0.000 1.073 48 L CA 2.380 57.220 54.840 -0.000 0.000 0.748 48 L CB -0.912 41.147 42.059 -0.000 0.000 0.891 48 L HN -0.121 8.109 8.230 -0.000 0.000 0.431 49 A N -2.723 120.097 122.820 -0.000 0.000 1.883 49 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 49 A C 2.099 179.683 177.584 -0.000 0.000 1.186 49 A CA 2.560 54.597 52.037 -0.000 0.000 0.624 49 A CB -0.472 18.528 19.000 -0.000 0.000 0.822 49 A HN -0.066 8.084 8.150 -0.000 0.000 0.444 50 D N -2.660 117.740 120.400 -0.000 0.000 2.589 50 D HA -0.042 4.598 4.640 -0.000 0.000 0.262 50 D C 1.466 177.766 176.300 -0.000 0.000 1.410 50 D CA 1.170 55.170 54.000 -0.000 0.000 1.044 50 D CB 0.011 40.811 40.800 -0.000 0.000 1.016 50 D HN -0.244 8.126 8.370 -0.000 0.000 0.349 51 V N 0.370 120.284 119.914 -0.000 0.000 2.287 51 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 51 V C 2.201 178.295 176.094 -0.000 0.000 1.053 51 V CA 2.904 65.204 62.300 -0.000 0.000 1.027 51 V CB -0.389 31.434 31.823 -0.000 0.000 0.646 51 V HN -0.069 8.121 8.190 -0.000 0.000 0.447 52 L N -3.883 117.340 121.223 -0.000 0.000 2.012 52 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 52 L C 1.972 178.842 176.870 -0.000 0.000 1.073 52 L CA 3.122 57.962 54.840 -0.000 0.000 0.748 52 L CB -1.887 40.172 42.059 -0.000 0.000 0.891 52 L HN -0.431 7.799 8.230 -0.000 0.000 0.431 53 W N -1.889 119.411 121.300 -0.000 0.000 2.194 53 W HA -0.660 4.000 4.660 -0.000 0.000 0.325 53 W C 2.030 178.549 176.519 -0.000 0.000 1.247 53 W CA 2.441 59.786 57.345 -0.000 0.000 1.129 53 W CB -1.511 27.949 29.460 -0.000 0.000 1.146 53 W HN -0.139 7.951 8.180 -0.000 0.090 0.471 54 D N -1.531 118.869 120.400 -0.000 0.000 2.104 54 D HA -0.379 4.261 4.640 -0.000 0.000 0.194 54 D C 2.277 178.577 176.300 -0.000 0.000 0.994 54 D CA 2.472 56.472 54.000 -0.000 0.000 0.830 54 D CB -0.511 40.289 40.800 -0.000 0.000 0.959 54 D HN -0.487 7.883 8.370 -0.000 0.000 0.452 55 L N -1.202 120.021 121.223 -0.000 0.000 2.012 55 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 55 L C 2.250 179.120 176.870 -0.000 0.000 1.073 55 L CA 3.334 58.174 54.840 -0.000 0.000 0.748 55 L CB -1.561 40.498 42.059 -0.000 0.000 0.891 55 L HN 0.219 8.359 8.230 -0.000 0.090 0.431 56 E N -1.370 118.830 120.200 -0.000 0.000 2.058 56 E HA -0.351 3.999 4.350 -0.000 0.000 0.194 56 E C 2.001 178.601 176.600 -0.000 0.000 0.997 56 E CA 1.584 57.984 56.400 -0.000 0.000 0.801 56 E CB -0.365 29.335 29.700 -0.000 0.000 0.746 56 E HN 0.495 8.692 8.360 -0.000 0.163 0.450 57 Q N -1.952 117.848 119.800 -0.000 0.000 2.061 57 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 57 Q C 1.458 177.458 176.000 -0.000 0.000 0.984 57 Q CA 1.601 57.404 55.803 -0.000 0.000 0.846 57 Q CB -0.223 28.515 28.738 -0.000 0.000 0.902 57 Q HN -0.166 8.104 8.270 -0.000 0.000 0.421 77 I N 1.462 122.032 120.570 -0.000 0.000 2.163 77 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 77 I C 1.657 177.774 176.117 -0.000 0.000 1.085 77 I CA 2.330 63.630 61.300 -0.000 0.000 1.347 77 I CB -1.097 36.903 38.000 -0.000 0.000 1.044 77 I HN 0.169 8.379 8.210 -0.000 0.000 0.408 78 G N -0.904 107.896 108.800 -0.000 0.000 2.446 78 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.217 78 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.217 78 G C 0.928 175.828 174.900 -0.000 0.000 1.168 78 G CA 0.618 45.718 45.100 -0.000 0.000 0.771 78 G HN 0.036 8.326 8.290 -0.000 0.000 0.551 79 D N 0.500 120.900 120.400 -0.000 0.000 2.104 79 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 79 D C 0.559 176.859 176.300 -0.000 0.000 0.994 79 D CA 1.675 55.675 54.000 -0.000 0.000 0.830 79 D CB -0.217 40.583 40.800 -0.000 0.000 0.959 79 D HN -0.066 8.304 8.370 -0.000 0.000 0.452 80 V N -7.597 112.317 119.914 -0.000 0.000 6.069 80 V HA -0.244 3.876 4.120 -0.000 0.000 1.011 80 V C 0.569 176.663 176.094 -0.000 0.000 2.788 80 V CA 0.227 62.527 62.300 -0.000 0.000 5.231 80 V CB -1.196 30.627 31.823 -0.000 0.000 0.180 80 V HN -0.224 7.870 8.190 -0.000 0.096 0.698 81 V N 0.591 120.505 119.914 -0.000 0.000 2.287 81 V HA -0.456 3.664 4.120 -0.000 0.000 0.248 81 V C 0.724 176.818 176.094 -0.000 0.000 1.053 81 V CA 3.791 66.091 62.300 -0.000 0.000 1.027 81 V CB -0.768 31.055 31.823 -0.000 0.000 0.646 81 V HN 0.126 8.316 8.190 -0.000 0.000 0.447 82 E N -1.666 118.534 120.200 -0.000 0.000 2.444 82 E HA -0.535 3.815 4.350 -0.000 0.000 0.222 82 E C 1.682 178.282 176.600 -0.000 0.000 1.110 82 E CA 2.791 59.191 56.400 -0.000 0.000 0.873 82 E CB -1.467 28.233 29.700 -0.000 0.000 0.749 82 E HN 0.258 8.618 8.360 -0.000 0.000 0.478 83 A N -0.864 121.956 122.820 -0.000 0.000 1.883 83 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 83 A C 2.004 179.588 177.584 -0.000 0.000 1.186 83 A CA 2.615 54.652 52.037 -0.000 0.000 0.624 83 A CB -0.637 18.363 19.000 -0.000 0.000 0.822 83 A HN -0.393 7.520 8.150 -0.000 0.238 0.444 84 V N -1.465 118.449 119.914 -0.000 0.000 2.287 84 V HA -0.379 3.741 4.120 -0.000 0.000 0.248 84 V C 1.797 177.891 176.094 -0.000 0.000 1.053 84 V CA 2.852 65.152 62.300 -0.000 0.000 1.027 84 V CB -0.324 31.500 31.823 -0.000 0.000 0.646 84 V HN 0.620 8.685 8.190 -0.000 0.125 0.447 85 R N -0.315 120.185 120.500 -0.000 0.000 2.083 85 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 85 R C 1.745 178.045 176.300 -0.000 0.000 1.137 85 R CA 0.898 56.998 56.100 -0.000 0.000 0.951 85 R CB -0.475 29.825 30.300 -0.000 0.000 0.851 85 R HN 0.026 8.296 8.270 -0.000 0.000 0.434 86 G N 0.000 108.800 108.800 -0.000 0.000 5.446 86 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 86 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 86 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 86 G HN 0.000 8.290 8.290 -0.000 0.000 0.925