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 1bh4_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGEScVWIPc ISAALGcScK NKVcYRNGIP 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 c HA 0.000 4.540 4.570 -0.050 0.000 0.325 1 c C 0.000 174.120 174.090 0.051 0.000 1.270 1 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 1 c CB 0.000 42.554 42.510 0.074 0.000 2.134 2 G N -0.915 107.988 108.800 0.172 0.000 2.736 2 G HA2 0.112 4.129 3.960 0.095 0.000 0.152 2 G HA3 0.112 4.152 3.960 0.134 0.000 0.152 2 G C -2.218 172.833 174.900 0.251 0.000 1.537 2 G CA 0.798 45.992 45.100 0.158 0.000 0.861 2 G HN -0.369 8.126 8.290 0.343 0.000 0.736 3 E N -1.587 118.761 120.200 0.246 0.000 2.154 3 E HA 0.054 4.554 4.350 0.249 0.000 0.253 3 E C -1.795 174.802 176.600 -0.005 0.000 1.475 3 E CA -0.444 56.050 56.400 0.156 0.000 0.933 3 E CB 1.470 31.237 29.700 0.112 0.000 1.511 3 E HN -0.138 8.339 8.360 0.196 0.000 0.467 4 S N 0.678 116.351 115.700 -0.043 0.000 2.554 4 S HA -0.184 4.349 4.470 -0.112 -0.131 0.290 4 S C 0.129 174.730 174.600 0.001 0.000 1.309 4 S CA 1.712 59.880 58.200 -0.052 0.000 1.047 4 S CB 0.422 63.608 63.200 -0.024 0.000 0.828 4 S HN 0.286 8.584 8.310 -0.020 0.000 0.509 5 c N 1.693 120.290 118.600 -0.004 0.000 2.778 5 c HA 0.397 5.096 4.570 0.050 -0.099 0.252 5 c C 0.674 174.785 174.090 0.036 0.000 1.693 5 c CA -2.843 53.501 56.329 0.024 0.000 1.724 5 c CB -1.405 41.106 42.510 0.002 0.000 3.153 5 c HN 0.335 8.546 8.230 -0.031 0.000 0.493 6 V N 1.799 121.752 119.914 0.065 0.000 2.244 6 V HA -0.312 3.832 4.120 0.040 0.000 0.244 6 V C 1.552 177.724 176.094 0.130 0.000 1.042 6 V CA 2.552 64.904 62.300 0.086 0.000 1.006 6 V CB 0.051 31.940 31.823 0.110 0.000 0.641 6 V HN -0.422 7.739 8.190 0.064 0.067 0.446 7 W N -0.055 121.237 121.300 -0.014 0.000 2.378 7 W HA -0.166 4.488 4.660 -0.009 0.000 0.313 7 W C -0.240 176.274 176.519 -0.008 0.000 1.197 7 W CA 1.469 58.809 57.345 -0.009 0.000 1.304 7 W CB 0.489 29.945 29.460 -0.007 0.000 1.148 7 W HN -0.349 8.031 8.180 0.333 0.000 0.494 8 I N -8.660 111.988 120.570 0.130 0.000 2.828 8 I HA 0.387 4.517 4.170 -0.066 0.000 0.302 8 I C -3.181 172.954 176.117 0.030 0.000 1.101 8 I CA -4.361 56.958 61.300 0.032 0.000 1.031 8 I CB 0.523 38.586 38.000 0.105 0.000 1.231 8 I HN -0.899 7.448 8.210 0.229 0.000 0.427 9 P HA 0.179 4.602 4.420 0.006 0.000 0.274 9 P C -0.238 177.075 177.300 0.022 0.000 1.256 9 P CA -0.692 62.411 63.100 0.006 0.000 0.795 9 P CB 0.590 32.285 31.700 -0.008 0.000 1.038 10 c N -1.686 116.927 118.600 0.022 0.000 2.411 10 c HA 0.170 4.762 4.570 0.036 0.000 0.358 10 c C 0.505 174.610 174.090 0.024 0.000 1.349 10 c CA -0.732 55.615 56.329 0.030 0.000 2.326 10 c CB -0.448 42.084 42.510 0.036 0.000 2.166 10 c HN 0.047 8.287 8.230 0.016 0.000 0.609 11 I N -2.365 118.221 120.570 0.027 0.000 3.809 11 I HA 0.227 4.408 4.170 0.017 0.000 0.245 11 I C 2.022 178.152 176.117 0.021 0.000 1.119 11 I CA 0.863 62.176 61.300 0.021 0.000 1.597 11 I CB 0.092 38.105 38.000 0.021 0.000 1.605 11 I HN 0.005 8.234 8.210 0.032 0.000 0.441 12 S N 2.448 118.162 115.700 0.024 0.000 2.368 12 S HA -0.200 4.281 4.470 0.018 0.000 0.225 12 S C 1.006 175.622 174.600 0.027 0.000 1.030 12 S CA 2.761 60.974 58.200 0.022 0.000 0.999 12 S CB -0.276 62.937 63.200 0.022 0.000 0.844 12 S HN -0.032 8.293 8.310 0.025 0.000 0.459 13 A N -2.592 120.250 122.820 0.035 0.000 2.276 13 A HA 0.033 4.379 4.320 0.044 0.000 0.212 13 A C -0.725 176.882 177.584 0.039 0.000 1.230 13 A CA 0.609 52.674 52.037 0.046 0.000 0.844 13 A CB -0.982 18.059 19.000 0.069 0.000 0.860 13 A HN 0.093 8.266 8.150 0.037 0.000 0.486 14 A N -1.951 120.886 122.820 0.028 0.000 1.887 14 A HA -0.101 4.231 4.320 0.021 0.000 0.210 14 A C 1.296 178.891 177.584 0.018 0.000 1.221 14 A CA 1.956 54.005 52.037 0.021 0.000 0.635 14 A CB 0.434 19.443 19.000 0.016 0.000 0.881 14 A HN -0.590 7.351 8.150 0.026 0.225 0.456 15 L N -3.792 117.441 121.223 0.016 0.000 1.982 15 L HA -0.138 4.209 4.340 0.011 0.000 0.206 15 L C 1.907 178.787 176.870 0.015 0.000 1.078 15 L CA 2.579 57.427 54.840 0.013 0.000 0.749 15 L CB -0.517 41.548 42.059 0.011 0.000 0.894 15 L HN -0.851 7.389 8.230 0.017 0.000 0.436 16 G N -2.658 106.153 108.800 0.017 0.000 2.637 16 G HA2 -0.197 3.771 3.960 0.014 0.000 0.215 16 G HA3 -0.197 3.773 3.960 0.017 0.000 0.215 16 G C 0.158 175.073 174.900 0.024 0.000 1.289 16 G CA 0.819 45.929 45.100 0.018 0.000 0.816 16 G HN -0.406 7.894 8.290 0.017 0.000 0.580 17 c N -0.553 118.067 118.600 0.032 0.000 2.705 17 c HA -0.145 4.452 4.570 0.045 0.000 0.311 17 c C -0.680 173.436 174.090 0.043 0.000 1.576 17 c CA -0.134 56.223 56.329 0.047 0.000 2.161 17 c CB -0.018 42.534 42.510 0.070 0.000 2.032 17 c HN -0.039 8.210 8.230 0.032 0.000 0.616 18 S N -1.528 114.203 115.700 0.052 0.000 2.546 18 S HA 0.168 4.654 4.470 0.026 0.000 0.272 18 S C -1.507 173.109 174.600 0.027 0.000 1.140 18 S CA -0.339 57.880 58.200 0.033 0.000 0.920 18 S CB 3.434 66.649 63.200 0.025 0.000 1.083 18 S HN 0.044 8.290 8.310 0.073 0.107 0.476 19 c N 5.534 124.140 118.600 0.011 0.000 2.442 19 c HA 0.150 4.921 4.570 -0.022 -0.214 0.362 19 c C -0.714 173.363 174.090 -0.022 0.000 1.242 19 c CA -0.971 55.351 56.329 -0.011 0.000 1.741 19 c CB -1.099 41.405 42.510 -0.011 0.000 2.378 19 c HN 0.552 8.788 8.230 0.011 0.000 0.549 20 K N 9.501 129.876 120.400 -0.041 0.000 2.525 20 K HA 0.096 4.398 4.320 -0.030 0.000 0.254 20 K C -1.629 174.932 176.600 -0.065 0.000 0.934 20 K CA -0.458 55.806 56.287 -0.038 0.000 0.802 20 K CB 2.093 34.583 32.500 -0.017 0.000 1.295 20 K HN 0.398 8.609 8.250 -0.064 0.000 0.433 21 N N 4.734 123.403 118.700 -0.051 0.000 2.642 21 N HA -0.259 4.456 4.740 -0.041 0.000 0.269 21 N C -0.926 174.531 175.510 -0.089 0.000 1.073 21 N CA 1.162 54.179 53.050 -0.056 0.000 0.748 21 N CB -0.706 37.752 38.487 -0.048 0.000 0.894 21 N HN 0.508 8.866 8.380 -0.037 0.000 0.548 22 K N -7.200 113.156 120.400 -0.073 0.000 3.100 22 K HA -0.444 3.843 4.320 -0.055 0.000 0.261 22 K C -2.154 174.352 176.600 -0.155 0.000 0.920 22 K CA 1.510 57.750 56.287 -0.079 0.000 0.683 22 K CB -1.792 30.679 32.500 -0.048 0.000 1.349 22 K HN 0.216 8.434 8.250 -0.052 0.000 0.473 23 V N -2.879 116.902 119.914 -0.222 0.000 2.891 23 V HA 0.202 4.156 4.120 -0.417 -0.084 0.304 23 V C -2.221 173.684 176.094 -0.314 0.000 1.171 23 V CA -0.721 61.302 62.300 -0.461 0.000 0.943 23 V CB 4.219 35.569 31.823 -0.789 0.000 1.037 23 V HN -0.834 7.239 8.190 -0.166 0.018 0.427 24 c N 9.006 127.493 118.600 -0.188 0.000 2.687 24 c HA 0.272 4.849 4.570 0.011 0.000 0.490 24 c C -1.300 172.950 174.090 0.266 0.000 1.265 24 c CA -0.850 55.503 56.329 0.040 0.000 1.569 24 c CB -2.927 39.626 42.510 0.071 0.000 2.080 24 c HN 0.282 8.257 8.230 -0.199 0.135 0.618 25 Y N -0.583 119.722 120.300 0.010 0.000 2.458 25 Y HA 0.226 4.844 4.550 0.008 -0.064 0.322 25 Y C 0.770 176.674 175.900 0.006 0.000 1.259 25 Y CA -2.973 55.132 58.100 0.008 0.000 1.302 25 Y CB 1.660 40.124 38.460 0.007 0.000 1.314 25 Y HN -0.735 7.485 8.280 0.033 0.079 0.509 26 R N 1.006 121.604 120.500 0.164 0.000 3.541 26 R HA 0.045 4.431 4.340 0.077 0.000 0.277 26 R C -0.662 175.685 176.300 0.079 0.000 1.539 26 R CA -0.663 55.488 56.100 0.084 0.000 1.338 26 R CB -0.364 29.960 30.300 0.041 0.000 1.343 26 R HN -0.127 8.221 8.270 0.131 0.000 0.623 27 N N -2.739 116.030 118.700 0.114 0.000 2.735 27 N HA -0.234 4.569 4.740 0.105 0.000 0.248 27 N C -0.777 174.779 175.510 0.078 0.000 1.083 27 N CA 1.050 54.154 53.050 0.090 0.000 0.703 27 N CB -0.661 37.857 38.487 0.052 0.000 1.005 27 N HN 0.382 8.724 8.380 0.158 0.132 0.550 28 G N -4.774 104.082 108.800 0.093 0.000 3.845 28 G HA2 -0.171 3.822 3.960 0.055 0.000 0.198 28 G HA3 -0.171 3.805 3.960 0.026 0.000 0.198 28 G C -1.985 172.906 174.900 -0.015 0.000 0.890 28 G CA 0.555 45.682 45.100 0.044 0.000 0.885 28 G HN -0.020 8.341 8.290 0.139 0.013 0.407 29 I N 3.076 123.612 120.570 -0.056 0.000 2.441 29 I HA 0.501 4.565 4.170 -0.177 0.000 0.295 29 I C -1.890 173.948 176.117 -0.464 0.000 0.994 29 I CA -4.073 57.120 61.300 -0.179 0.000 1.144 29 I CB 1.912 39.850 38.000 -0.104 0.000 1.314 29 I HN -0.467 7.740 8.210 -0.006 0.000 0.445 30 P HA 0.000 2.693 4.420 -2.821 0.034 0.216 30 P CA 0.000 62.391 63.100 -1.182 0.000 0.800 30 P CB 0.000 31.269 31.700 -0.718 0.000 0.726