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 1bf9_1_A DATA FIRST_RESID 45 DATA SEQUENCE SDGDQcASSP cQNGGScKDQ LQSYIcFcLP AFEGRNcETH K 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 45 S HA 0.000 4.474 4.470 0.006 0.000 0.327 45 S C 0.000 174.607 174.600 0.011 0.000 1.055 45 S CA 0.000 58.204 58.200 0.007 0.000 1.107 45 S CB 0.000 63.204 63.200 0.007 0.000 0.593 46 D N 2.304 122.711 120.400 0.012 0.000 5.167 46 D HA -0.276 4.375 4.640 0.018 0.000 0.237 46 D C -1.358 174.952 176.300 0.017 0.000 1.278 46 D CA 0.599 54.611 54.000 0.019 0.000 1.266 46 D CB 0.491 41.306 40.800 0.026 0.000 0.704 46 D HN 0.255 8.631 8.370 0.010 0.000 0.350 47 G N 2.030 110.836 108.800 0.011 0.000 4.494 47 G HA2 0.007 4.079 3.960 0.011 0.000 0.238 47 G HA3 0.007 3.967 3.960 0.000 0.000 0.238 47 G C -1.654 173.238 174.900 -0.013 0.000 3.102 47 G CA -0.076 45.026 45.100 0.003 0.000 0.616 47 G HN -0.266 8.030 8.290 0.009 0.000 0.237 48 D N 0.262 120.650 120.400 -0.019 0.000 2.504 48 D HA 0.178 4.794 4.640 -0.041 0.000 0.276 48 D C 1.405 177.651 176.300 -0.090 0.000 1.073 48 D CA 0.786 54.761 54.000 -0.041 0.000 0.905 48 D CB 1.759 42.544 40.800 -0.024 0.000 1.350 48 D HN -0.578 7.943 8.370 -0.005 -0.154 0.496 49 Q N 0.040 119.776 119.800 -0.107 0.000 2.118 49 Q HA -0.258 3.885 4.340 -0.328 0.000 0.211 49 Q C 2.146 177.919 176.000 -0.378 0.000 0.998 49 Q CA 2.522 58.139 55.803 -0.310 0.000 0.872 49 Q CB -0.223 28.362 28.738 -0.256 0.000 0.925 49 Q HN -0.253 8.137 8.270 -0.042 -0.145 0.414 50 c N -3.285 115.184 118.600 -0.218 0.000 2.389 50 c HA 0.020 4.463 4.570 -0.212 0.000 0.416 50 c C -0.187 173.835 174.090 -0.114 0.000 1.304 50 c CA -1.036 55.196 56.329 -0.162 0.000 1.675 50 c CB -3.556 38.909 42.510 -0.075 0.000 1.989 50 c HN 0.304 8.451 8.230 -0.137 0.001 0.591 51 A N 2.098 124.843 122.820 -0.125 0.000 2.147 51 A HA -0.027 4.255 4.320 -0.064 0.000 0.211 51 A C -0.125 177.413 177.584 -0.077 0.000 1.160 51 A CA 1.461 53.449 52.037 -0.082 0.000 0.781 51 A CB 0.365 19.321 19.000 -0.074 0.000 0.842 51 A HN 0.008 7.949 8.150 -0.168 0.108 0.475 52 S N -2.428 113.214 115.700 -0.097 0.000 2.941 52 S HA 0.026 4.461 4.470 -0.059 0.000 0.251 52 S C -0.881 173.672 174.600 -0.078 0.000 1.029 52 S CA -0.825 57.330 58.200 -0.076 0.000 1.062 52 S CB 0.403 63.560 63.200 -0.072 0.000 0.977 52 S HN -0.530 7.663 8.310 -0.133 0.037 0.552 53 S N -0.225 115.425 115.700 -0.085 0.000 3.477 53 S HA -0.219 4.211 4.470 -0.067 0.000 0.426 53 S C -1.471 173.084 174.600 -0.074 0.000 0.874 53 S CA -0.076 58.081 58.200 -0.072 0.000 1.341 53 S CB -0.306 62.861 63.200 -0.054 0.000 0.917 53 S HN 0.045 8.302 8.310 -0.089 0.000 0.607 54 P HA 0.064 4.450 4.420 -0.055 0.000 0.242 54 P C -1.121 176.193 177.300 0.022 0.000 1.197 54 P CA 0.436 63.490 63.100 -0.077 0.000 0.765 54 P CB 0.416 31.948 31.700 -0.280 0.000 0.936 55 c N -3.132 115.469 118.600 0.002 0.000 2.354 55 c HA 0.185 4.919 4.570 0.042 -0.140 0.381 55 c C -0.612 173.449 174.090 -0.049 0.000 1.240 55 c CA -1.936 54.398 56.329 0.008 0.000 2.089 55 c CB 2.156 44.677 42.510 0.018 0.000 2.234 55 c HN -0.320 7.801 8.230 -0.027 0.093 0.544 56 Q N -0.746 118.997 119.800 -0.094 0.000 2.587 56 Q HA 0.121 4.376 4.340 -0.143 0.000 0.293 56 Q C -0.990 174.803 176.000 -0.346 0.000 1.083 56 Q CA -0.850 54.851 55.803 -0.170 0.000 0.792 56 Q CB 3.642 32.300 28.738 -0.132 0.000 1.484 56 Q HN 0.215 8.434 8.270 -0.083 0.001 0.446 57 N N -0.566 117.844 118.700 -0.483 0.000 2.740 57 N HA -0.309 3.940 4.740 -0.818 0.000 0.248 57 N C -0.479 174.671 175.510 -0.600 0.000 1.062 57 N CA 0.788 53.273 53.050 -0.942 0.000 0.704 57 N CB -1.443 35.781 38.487 -2.106 0.000 0.968 57 N HN 0.674 8.844 8.380 -0.349 0.000 0.547 58 G N -7.138 101.483 108.800 -0.298 0.000 2.321 58 G HA2 -0.349 3.547 3.960 -0.107 0.000 0.287 58 G HA3 -0.349 3.542 3.960 -0.115 0.000 0.287 58 G C 0.275 175.110 174.900 -0.109 0.000 1.018 58 G CA 0.481 45.491 45.100 -0.150 0.000 0.855 58 G HN 0.064 8.200 8.290 -0.257 0.000 0.507 59 G N -0.616 108.105 108.800 -0.132 0.000 2.539 59 G HA2 0.034 3.998 3.960 0.007 0.000 0.258 59 G HA3 0.034 3.970 3.960 -0.040 0.000 0.258 59 G C -1.700 173.219 174.900 0.033 0.000 1.202 59 G CA -0.852 44.229 45.100 -0.032 0.000 0.851 59 G HN -0.524 7.513 8.290 -0.190 0.139 0.556 60 S N -0.858 114.909 115.700 0.112 0.000 2.624 60 S HA 0.048 4.559 4.470 0.069 0.000 0.263 60 S C -0.397 174.302 174.600 0.165 0.000 1.287 60 S CA 0.916 59.193 58.200 0.129 0.000 0.990 60 S CB 1.645 64.949 63.200 0.174 0.000 0.950 60 S HN -0.209 8.067 8.310 0.158 0.129 0.561 61 c N -1.063 117.619 118.600 0.136 0.000 2.407 61 c HA 0.424 5.114 4.570 0.200 0.000 0.328 61 c C -1.429 172.761 174.090 0.167 0.000 1.137 61 c CA -3.601 52.817 56.329 0.148 0.000 1.390 61 c CB 0.717 43.255 42.510 0.046 0.000 1.989 61 c HN 0.265 8.549 8.230 0.090 0.000 0.432 62 K N 3.544 124.108 120.400 0.272 0.000 2.118 62 K HA 0.147 4.548 4.320 0.134 0.000 0.254 62 K C -1.304 175.427 176.600 0.219 0.000 0.961 62 K CA -0.728 55.697 56.287 0.230 0.000 0.876 62 K CB 2.708 35.443 32.500 0.392 0.000 1.077 62 K HN -0.027 8.321 8.250 0.350 0.112 0.440 63 D N 3.663 124.154 120.400 0.152 0.000 2.349 63 D HA 0.260 5.029 4.640 0.214 0.000 0.232 63 D C -0.788 175.585 176.300 0.123 0.000 1.071 63 D CA -0.891 53.198 54.000 0.148 0.000 0.832 63 D CB 0.855 41.707 40.800 0.087 0.000 1.086 63 D HN 0.152 8.589 8.370 0.112 0.000 0.504 64 Q N 4.460 124.336 119.800 0.127 0.000 2.448 64 Q HA 0.231 4.617 4.340 0.076 0.000 0.192 64 Q C -0.449 175.588 176.000 0.063 0.000 1.001 64 Q CA -1.513 54.339 55.803 0.081 0.000 1.018 64 Q CB 1.239 30.012 28.738 0.058 0.000 1.290 64 Q HN -0.026 8.236 8.270 0.164 0.106 0.517 65 L N -2.925 118.323 121.223 0.042 0.000 2.477 65 L HA 0.038 4.401 4.340 0.038 0.000 0.220 65 L C 1.153 178.040 176.870 0.028 0.000 1.106 65 L CA 1.441 56.301 54.840 0.033 0.000 0.851 65 L CB 0.272 42.345 42.059 0.024 0.000 0.994 65 L HN 0.111 8.362 8.230 0.036 0.000 0.462 66 Q N -2.158 117.653 119.800 0.019 0.000 2.392 66 Q HA 0.084 4.429 4.340 0.009 0.000 0.219 66 Q C -0.184 175.819 176.000 0.005 0.000 0.895 66 Q CA 0.633 56.438 55.803 0.003 0.000 0.929 66 Q CB 1.636 30.363 28.738 -0.019 0.000 1.077 66 Q HN -0.000 8.241 8.270 0.017 0.039 0.532 67 S N -3.740 111.971 115.700 0.019 0.000 6.262 67 S HA -0.009 4.569 4.470 0.180 0.000 0.149 67 S C -2.292 172.418 174.600 0.184 0.000 1.426 67 S CA 0.295 58.532 58.200 0.061 0.000 0.943 67 S CB 0.081 63.162 63.200 -0.198 0.000 1.595 67 S HN -0.558 7.768 8.310 0.027 0.000 0.527 68 Y N -3.153 117.157 120.300 0.016 0.000 2.565 68 Y HA 0.303 5.012 4.550 0.045 -0.132 0.330 68 Y C -3.008 172.905 175.900 0.022 0.000 1.150 68 Y CA -1.313 56.806 58.100 0.031 0.000 1.055 68 Y CB 2.128 40.606 38.460 0.029 0.000 1.337 68 Y HN -0.285 7.558 8.280 -0.727 0.000 0.457 69 I N 0.764 121.415 120.570 0.136 0.000 2.410 69 I HA 0.338 4.450 4.170 -0.097 0.000 0.286 69 I C -1.183 174.989 176.117 0.091 0.000 1.009 69 I CA -2.042 59.259 61.300 0.001 0.000 1.111 69 I CB 2.557 40.510 38.000 -0.077 0.000 1.262 69 I HN -0.201 8.146 8.210 0.228 0.000 0.443 70 c N 9.537 128.178 118.600 0.068 0.000 2.601 70 c HA 0.142 4.919 4.570 0.276 -0.042 0.409 70 c C -0.164 173.919 174.090 -0.011 0.000 1.293 70 c CA 0.397 56.808 56.329 0.137 0.000 2.101 70 c CB -0.236 42.338 42.510 0.105 0.000 2.639 70 c HN -0.048 8.205 8.230 0.039 0.000 0.592 71 F N 2.470 122.442 119.950 0.037 0.000 2.359 71 F HA 0.188 4.739 4.527 0.039 0.000 0.355 71 F C 0.493 176.317 175.800 0.040 0.000 1.132 71 F CA -1.125 56.897 58.000 0.037 0.000 1.246 71 F CB -0.826 38.193 39.000 0.032 0.000 1.569 71 F HN 0.143 8.614 8.300 0.496 0.126 0.561 72 c N 2.669 121.337 118.600 0.114 0.000 2.835 72 c HA -0.091 4.526 4.570 0.079 0.000 0.340 72 c C -0.175 174.030 174.090 0.191 0.000 1.387 72 c CA 0.575 56.980 56.329 0.126 0.000 2.196 72 c CB 0.032 42.617 42.510 0.125 0.000 2.473 72 c HN -0.098 8.148 8.230 0.026 0.000 0.757 73 L N -1.388 119.999 121.223 0.273 0.000 2.440 73 L HA 0.398 4.844 4.340 0.177 0.000 0.262 73 L C 0.061 177.046 176.870 0.192 0.000 1.072 73 L CA -2.262 52.720 54.840 0.236 0.000 0.798 73 L CB -0.413 41.811 42.059 0.275 0.000 1.307 73 L HN 0.156 8.613 8.230 0.378 0.000 0.475 74 P HA -0.202 4.248 4.420 0.051 0.000 0.228 74 P C -0.307 176.973 177.300 -0.033 0.000 1.151 74 P CA 2.045 65.171 63.100 0.043 0.000 0.770 74 P CB -0.181 31.536 31.700 0.027 0.000 0.786 75 A N -4.261 118.495 122.820 -0.106 0.000 1.975 75 A HA -0.051 4.067 4.320 -0.337 0.000 0.215 75 A C -0.549 176.604 177.584 -0.718 0.000 1.170 75 A CA 1.106 52.838 52.037 -0.510 0.000 0.656 75 A CB 0.328 18.831 19.000 -0.829 0.000 0.821 75 A HN 0.110 8.202 8.150 0.025 0.073 0.449 76 F N -5.707 114.287 119.950 0.074 0.000 2.697 76 F HA 0.409 5.214 4.527 0.171 -0.175 0.386 76 F C -1.316 174.516 175.800 0.053 0.000 1.154 76 F CA -1.549 56.504 58.000 0.088 0.000 1.108 76 F CB 3.947 42.959 39.000 0.021 0.000 1.429 76 F HN -0.685 7.647 8.300 0.224 0.103 0.509 77 E N -0.830 119.521 120.200 0.252 0.000 2.400 77 E HA 0.152 4.562 4.350 0.100 0.000 0.285 77 E C -2.396 174.251 176.600 0.078 0.000 1.005 77 E CA -0.664 55.807 56.400 0.119 0.000 0.816 77 E CB 3.619 33.365 29.700 0.077 0.000 1.220 77 E HN -0.019 8.526 8.360 0.309 0.000 0.426 78 G N 3.707 112.520 108.800 0.021 0.000 2.362 78 G HA2 -0.166 3.781 3.960 -0.022 0.000 0.656 78 G HA3 -0.166 3.803 3.960 0.014 0.000 0.656 78 G C -0.163 174.710 174.900 -0.046 0.000 1.376 78 G CA -0.208 44.887 45.100 -0.007 0.000 0.971 78 G HN 0.150 8.441 8.290 0.001 0.000 0.636 79 R N 0.671 121.131 120.500 -0.066 0.000 2.241 79 R HA -0.247 4.006 4.340 -0.146 0.000 0.224 79 R C -0.334 175.941 176.300 -0.041 0.000 1.101 79 R CA 1.714 57.757 56.100 -0.095 0.000 0.995 79 R CB 0.263 30.496 30.300 -0.112 0.000 0.870 79 R HN 0.471 8.707 8.270 -0.058 0.000 0.463 80 N N -5.072 113.620 118.700 -0.013 0.000 2.305 80 N HA 0.042 4.802 4.740 0.033 0.000 0.248 80 N C -1.567 173.937 175.510 -0.009 0.000 1.290 80 N CA -0.707 52.350 53.050 0.012 0.000 0.873 80 N CB -0.060 38.444 38.487 0.028 0.000 1.261 80 N HN -0.163 8.155 8.380 -0.015 0.053 0.504 81 c N -3.162 115.438 118.600 0.000 0.000 4.320 81 c HA -0.288 4.337 4.570 0.092 0.000 0.281 81 c C 0.696 174.817 174.090 0.051 0.000 1.432 81 c CA 0.641 56.979 56.329 0.015 0.000 1.884 81 c CB -3.211 39.213 42.510 -0.143 0.000 1.378 81 c HN -0.305 7.808 8.230 0.003 0.118 0.771 82 E N -0.312 119.915 120.200 0.045 0.000 2.333 82 E HA -0.269 4.112 4.350 0.052 0.000 0.198 82 E C -0.129 176.536 176.600 0.108 0.000 1.007 82 E CA 1.980 58.416 56.400 0.060 0.000 0.845 82 E CB -0.022 29.699 29.700 0.036 0.000 0.766 82 E HN 0.141 8.448 8.360 0.027 0.069 0.507 83 T N 2.071 116.703 114.554 0.131 0.000 3.400 83 T HA 0.150 4.571 4.350 0.119 0.000 0.364 83 T C -1.657 173.198 174.700 0.259 0.000 1.636 83 T CA -1.255 60.933 62.100 0.146 0.000 1.211 83 T CB -1.682 67.240 68.868 0.090 0.000 1.180 83 T HN -0.595 7.654 8.240 0.118 0.061 0.730 84 H N 4.127 123.315 119.070 0.196 0.000 2.955 84 H HA -0.154 4.681 4.556 0.466 0.000 0.290 84 H C -0.215 175.132 175.328 0.031 0.000 1.047 84 H CA -0.600 55.610 56.048 0.271 0.000 1.484 84 H CB 0.259 30.236 29.762 0.357 0.000 1.501 84 H HN -0.178 8.315 8.280 0.354 0.000 0.521 85 K N 0.000 120.456 120.400 0.093 0.000 0.000 85 K HA 0.000 4.275 4.320 -0.074 0.000 0.000 85 K CA 0.000 56.221 56.287 -0.109 0.000 0.000 85 K CB 0.000 32.442 32.500 -0.096 0.000 0.000 85 K HN 0.000 8.337 8.250 0.145 0.000 0.000