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 2kjb_1_A DATA FIRST_RESID 9 DATA SEQUENCE NTDTLERVTE IFKALGDYNR IRIMELLSVS EASVGHISHQ LNLSQSNVSH DATA SEQUENCE QLKLLKSVHL VKAKRQGQSM IYSLDDIHVA TMLKQAIHHA NHPKE 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 9 N HA 0.000 4.743 4.740 0.005 0.000 0.220 9 N C 0.000 175.515 175.510 0.008 0.000 1.280 9 N CA 0.000 53.053 53.050 0.006 0.000 0.885 9 N CB 0.000 38.490 38.487 0.005 0.000 1.341 10 T N -4.181 110.378 114.554 0.008 0.000 3.516 10 T HA 0.140 4.498 4.350 0.013 0.000 0.300 10 T C -0.412 174.294 174.700 0.010 0.000 0.995 10 T CA -0.707 61.399 62.100 0.011 0.000 0.982 10 T CB 1.183 70.059 68.868 0.012 0.000 1.199 10 T HN -0.397 7.846 8.240 0.006 0.000 0.481 11 D N 1.138 121.542 120.400 0.007 0.000 2.213 11 D HA -0.047 4.594 4.640 0.002 0.000 0.205 11 D C 1.217 177.519 176.300 0.005 0.000 0.961 11 D CA 2.296 56.298 54.000 0.004 0.000 0.853 11 D CB 0.364 41.165 40.800 0.001 0.000 0.967 11 D HN 0.095 8.469 8.370 0.006 0.000 0.496 12 T N -0.641 113.918 114.554 0.008 0.000 2.852 12 T HA -0.101 4.252 4.350 0.006 0.000 0.256 12 T C 1.475 176.186 174.700 0.018 0.000 1.038 12 T CA 2.313 64.419 62.100 0.010 0.000 1.141 12 T CB -0.272 68.603 68.868 0.012 0.000 0.869 12 T HN -0.280 7.965 8.240 0.009 0.000 0.439 13 L N 0.633 121.870 121.223 0.024 0.000 2.027 13 L HA -0.269 4.100 4.340 0.048 0.000 0.206 13 L C 1.475 178.369 176.870 0.041 0.000 1.074 13 L CA 2.393 57.256 54.840 0.038 0.000 0.745 13 L CB -0.130 41.951 42.059 0.036 0.000 0.898 13 L HN -0.508 7.735 8.230 0.020 0.000 0.433 14 E N -1.896 118.320 120.200 0.028 0.000 2.236 14 E HA -0.480 3.889 4.350 0.032 0.000 0.205 14 E C 2.352 178.965 176.600 0.022 0.000 1.028 14 E CA 3.083 59.498 56.400 0.025 0.000 0.827 14 E CB -0.403 29.305 29.700 0.013 0.000 0.735 14 E HN -0.508 7.759 8.360 0.022 0.107 0.470 15 R N -2.220 118.287 120.500 0.012 0.000 2.075 15 R HA -0.253 4.079 4.340 -0.015 0.000 0.230 15 R C 2.542 178.837 176.300 -0.008 0.000 1.140 15 R CA 2.938 59.035 56.100 -0.006 0.000 0.928 15 R CB -0.798 29.494 30.300 -0.013 0.000 0.834 15 R HN -0.672 7.476 8.270 0.013 0.130 0.429 16 V N -1.586 118.337 119.914 0.015 0.000 2.636 16 V HA -0.400 3.664 4.120 -0.094 0.000 0.258 16 V C 1.657 177.819 176.094 0.115 0.000 1.092 16 V CA 3.157 65.474 62.300 0.028 0.000 1.110 16 V CB -1.079 30.829 31.823 0.143 0.000 0.685 16 V HN -0.558 7.648 8.190 0.027 0.000 0.481 17 T N 0.297 114.927 114.554 0.127 0.000 2.904 17 T HA -0.333 4.190 4.350 0.289 0.000 0.267 17 T C 1.841 176.602 174.700 0.102 0.000 1.059 17 T CA 4.295 66.493 62.100 0.164 0.000 1.137 17 T CB -0.418 68.510 68.868 0.100 0.000 0.879 17 T HN -0.135 8.004 8.240 0.083 0.151 0.467 18 E N 2.568 122.786 120.200 0.029 0.000 2.106 18 E HA -0.291 4.071 4.350 0.019 0.000 0.192 18 E C 2.223 178.801 176.600 -0.036 0.000 0.984 18 E CA 2.820 59.220 56.400 0.001 0.000 0.806 18 E CB -0.141 29.548 29.700 -0.018 0.000 0.750 18 E HN -0.177 8.074 8.360 0.019 0.121 0.458 19 I N -0.650 119.843 120.570 -0.127 0.000 2.058 19 I HA -0.547 3.523 4.170 -0.165 0.000 0.235 19 I C 2.055 178.042 176.117 -0.217 0.000 1.053 19 I CA 3.906 65.054 61.300 -0.254 0.000 1.313 19 I CB -0.179 37.519 38.000 -0.504 0.000 1.039 19 I HN -0.665 7.467 8.210 -0.130 0.000 0.396 20 F N -2.877 117.078 119.950 0.009 0.000 2.154 20 F HA -0.423 4.108 4.527 0.007 0.000 0.301 20 F C 2.813 178.613 175.800 -0.000 0.000 1.087 20 F CA 2.978 60.981 58.000 0.005 0.000 1.274 20 F CB -0.868 38.136 39.000 0.006 0.000 1.009 20 F HN -0.788 7.173 8.300 -0.566 0.000 0.485 21 K N -1.263 119.236 120.400 0.165 0.000 2.097 21 K HA -0.403 3.973 4.320 0.094 0.000 0.206 21 K C 1.035 177.665 176.600 0.049 0.000 1.049 21 K CA 2.369 58.711 56.287 0.091 0.000 0.933 21 K CB -0.027 32.513 32.500 0.067 0.000 0.717 21 K HN -0.288 8.048 8.250 0.162 0.011 0.442 22 A N -2.783 120.053 122.820 0.027 0.000 1.903 22 A HA -0.210 4.118 4.320 0.013 0.000 0.219 22 A C 0.997 178.588 177.584 0.011 0.000 1.191 22 A CA 1.707 53.751 52.037 0.011 0.000 0.638 22 A CB -0.229 18.767 19.000 -0.007 0.000 0.823 22 A HN -0.336 7.701 8.150 0.016 0.123 0.451 23 L N -3.677 117.559 121.223 0.021 0.000 2.517 23 L HA -0.388 3.951 4.340 -0.002 0.000 0.294 23 L C 0.051 176.906 176.870 -0.024 0.000 1.264 23 L CA 0.687 55.532 54.840 0.007 0.000 0.839 23 L CB 0.136 42.217 42.059 0.037 0.000 1.098 23 L HN -0.718 7.532 8.230 0.038 0.003 0.525 24 G N -0.686 108.070 108.800 -0.073 0.000 3.504 24 G HA2 0.096 3.996 3.960 -0.100 0.000 0.162 24 G HA3 0.096 4.010 3.960 -0.077 0.000 0.162 24 G C -1.472 173.275 174.900 -0.255 0.000 1.311 24 G CA -0.295 44.736 45.100 -0.115 0.000 1.322 24 G HN -0.055 8.187 8.290 -0.080 0.000 0.738 25 D N 1.305 121.572 120.400 -0.223 0.000 2.313 25 D HA 0.215 4.498 4.640 -0.596 0.000 0.247 25 D C 1.510 177.619 176.300 -0.319 0.000 1.094 25 D CA -0.282 53.516 54.000 -0.336 0.000 0.925 25 D CB 1.128 41.865 40.800 -0.105 0.000 1.188 25 D HN -0.163 8.132 8.370 -0.124 0.000 0.430 26 Y N 1.386 121.696 120.300 0.015 0.000 2.133 26 Y HA -0.372 4.190 4.550 0.020 0.000 0.287 26 Y C 1.259 177.166 175.900 0.011 0.000 1.134 26 Y CA 2.729 60.838 58.100 0.015 0.000 1.133 26 Y CB -0.321 38.145 38.460 0.011 0.000 0.987 26 Y HN 0.126 7.975 8.280 -0.717 0.000 0.502 27 N N -1.822 117.002 118.700 0.205 0.000 2.310 27 N HA -0.402 4.398 4.740 0.100 0.000 0.193 27 N C 2.017 177.562 175.510 0.059 0.000 1.001 27 N CA 3.086 56.199 53.050 0.106 0.000 0.890 27 N CB -1.222 37.312 38.487 0.079 0.000 0.972 27 N HN 0.354 8.908 8.380 0.290 0.000 0.445 28 R N 0.335 120.860 120.500 0.041 0.000 2.103 28 R HA -0.320 4.024 4.340 0.007 0.000 0.234 28 R C 2.371 178.687 176.300 0.027 0.000 1.132 28 R CA 3.293 59.404 56.100 0.017 0.000 0.925 28 R CB -0.206 30.094 30.300 -0.002 0.000 0.842 28 R HN -0.803 7.300 8.270 0.039 0.190 0.430 29 I N -1.886 118.710 120.570 0.043 0.000 2.143 29 I HA -0.520 3.672 4.170 0.037 0.000 0.245 29 I C 1.902 178.042 176.117 0.038 0.000 1.068 29 I CA 4.045 65.373 61.300 0.045 0.000 1.326 29 I CB -0.515 37.523 38.000 0.063 0.000 1.028 29 I HN -0.380 7.862 8.210 0.052 0.000 0.412 30 R N -1.251 119.274 120.500 0.042 0.000 2.132 30 R HA -0.412 3.945 4.340 0.029 0.000 0.233 30 R C 2.894 179.206 176.300 0.020 0.000 1.125 30 R CA 3.435 59.553 56.100 0.031 0.000 0.914 30 R CB -0.215 30.104 30.300 0.032 0.000 0.845 30 R HN -0.842 7.461 8.270 0.056 0.000 0.431 31 I N -0.361 120.217 120.570 0.013 0.000 2.145 31 I HA -0.610 3.560 4.170 -0.000 0.000 0.244 31 I C 2.096 178.215 176.117 0.003 0.000 1.075 31 I CA 3.834 65.134 61.300 -0.000 0.000 1.332 31 I CB -0.158 37.831 38.000 -0.018 0.000 1.033 31 I HN -0.317 7.903 8.210 0.017 0.000 0.410 32 M N -0.831 118.774 119.600 0.009 0.000 2.106 32 M HA -0.594 3.894 4.480 0.013 0.000 0.259 32 M C 2.052 178.363 176.300 0.020 0.000 1.068 32 M CA 4.244 59.553 55.300 0.015 0.000 1.100 32 M CB -0.287 32.326 32.600 0.021 0.000 1.351 32 M HN -0.008 8.287 8.290 0.011 0.002 0.404 33 E N -0.408 119.804 120.200 0.020 0.000 2.023 33 E HA -0.343 4.019 4.350 0.021 0.000 0.196 33 E C 3.089 179.700 176.600 0.018 0.000 1.003 33 E CA 3.030 59.441 56.400 0.020 0.000 0.809 33 E CB -0.025 29.686 29.700 0.019 0.000 0.755 33 E HN -0.324 7.936 8.360 0.021 0.112 0.449 34 L N 0.812 122.045 121.223 0.017 0.000 2.131 34 L HA -0.212 4.139 4.340 0.019 0.000 0.210 34 L C 1.509 178.392 176.870 0.022 0.000 1.092 34 L CA 2.689 57.540 54.840 0.019 0.000 0.759 34 L CB -0.118 41.951 42.059 0.018 0.000 0.903 34 L HN -0.532 7.708 8.230 0.016 0.000 0.435 35 L N -3.087 118.149 121.223 0.020 0.000 2.395 35 L HA 0.007 4.491 4.340 0.033 -0.125 0.218 35 L C 1.525 178.414 176.870 0.031 0.000 1.130 35 L CA 1.873 56.729 54.840 0.028 0.000 0.826 35 L CB -1.289 40.784 42.059 0.023 0.000 0.941 35 L HN 0.205 8.234 8.230 0.016 0.210 0.451 36 S N -2.655 113.061 115.700 0.026 0.000 2.660 36 S HA -0.061 4.426 4.470 0.028 0.000 0.227 36 S C -0.528 174.086 174.600 0.023 0.000 0.948 36 S CA 1.552 59.768 58.200 0.026 0.000 0.948 36 S CB -0.181 63.034 63.200 0.025 0.000 0.779 36 S HN -0.302 7.840 8.310 0.023 0.182 0.487 37 V N -0.257 119.671 119.914 0.023 0.000 3.889 37 V HA 0.188 4.319 4.120 0.018 0.000 0.184 37 V C -0.381 175.727 176.094 0.022 0.000 1.311 37 V CA -0.000 62.312 62.300 0.020 0.000 1.277 37 V CB 1.640 33.474 31.823 0.017 0.000 1.364 37 V HN -0.668 7.439 8.190 0.025 0.098 0.567 38 S N 0.589 116.305 115.700 0.026 0.000 2.568 38 S HA 0.235 4.721 4.470 0.027 0.000 0.302 38 S C -1.852 172.770 174.600 0.037 0.000 1.082 38 S CA -0.753 57.465 58.200 0.029 0.000 1.009 38 S CB 1.970 65.189 63.200 0.030 0.000 1.069 38 S HN -0.411 7.914 8.310 0.026 0.000 0.500 39 E N 2.077 122.300 120.200 0.039 0.000 2.158 39 E HA 0.179 4.563 4.350 0.057 0.000 0.271 39 E C -1.534 175.096 176.600 0.051 0.000 0.911 39 E CA -0.809 55.620 56.400 0.049 0.000 0.767 39 E CB 1.252 30.979 29.700 0.045 0.000 1.120 39 E HN 0.272 8.653 8.360 0.034 0.000 0.405 40 A N 3.851 126.708 122.820 0.062 0.000 2.475 40 A HA 0.390 4.736 4.320 0.043 0.000 0.281 40 A C -1.276 176.339 177.584 0.052 0.000 1.263 40 A CA -1.416 50.657 52.037 0.059 0.000 0.776 40 A CB 1.919 20.974 19.000 0.091 0.000 1.347 40 A HN 0.259 8.450 8.150 0.069 0.000 0.443 41 S N -1.235 114.466 115.700 0.003 0.000 2.633 41 S HA -0.064 4.415 4.470 0.015 0.000 0.257 41 S C 1.656 176.281 174.600 0.043 0.000 1.265 41 S CA -1.041 57.148 58.200 -0.018 0.000 0.980 41 S CB 0.672 63.759 63.200 -0.189 0.000 1.017 41 S HN 0.072 8.368 8.310 -0.023 0.000 0.577 42 V N -2.104 117.841 119.914 0.051 0.000 2.407 42 V HA -0.128 3.979 4.120 -0.020 0.000 0.245 42 V C 1.469 177.590 176.094 0.045 0.000 1.041 42 V CA 2.076 64.397 62.300 0.034 0.000 1.040 42 V CB -0.332 31.529 31.823 0.063 0.000 0.671 42 V HN 0.597 8.813 8.190 0.042 0.000 0.455 43 G N -1.630 107.218 108.800 0.079 0.000 2.547 43 G HA2 -0.266 3.762 3.960 0.115 0.000 0.214 43 G HA3 -0.266 3.787 3.960 0.156 0.000 0.214 43 G C 0.696 175.730 174.900 0.224 0.000 1.254 43 G CA 1.890 47.075 45.100 0.141 0.000 0.817 43 G HN -0.304 8.018 8.290 0.053 0.000 0.551 44 H N 1.802 120.900 119.070 0.048 0.000 2.322 44 H HA -0.426 4.166 4.556 0.059 0.000 0.282 44 H C 2.329 177.699 175.328 0.071 0.000 1.130 44 H CA 3.291 59.372 56.048 0.055 0.000 1.160 44 H CB -0.640 29.139 29.762 0.029 0.000 1.352 44 H HN -0.186 8.348 8.280 0.424 0.000 0.469 45 I N -2.525 118.155 120.570 0.184 0.000 2.208 45 I HA -0.473 3.750 4.170 0.088 0.000 0.245 45 I C 2.094 178.253 176.117 0.070 0.000 1.097 45 I CA 3.388 64.745 61.300 0.094 0.000 1.363 45 I CB -0.012 38.017 38.000 0.047 0.000 1.051 45 I HN -0.599 7.725 8.210 0.187 -0.002 0.413 46 S N -0.397 115.351 115.700 0.079 0.000 2.371 46 S HA -0.353 4.132 4.470 0.024 0.000 0.224 46 S C 1.730 176.366 174.600 0.059 0.000 1.029 46 S CA 3.413 61.646 58.200 0.055 0.000 0.978 46 S CB -0.488 62.747 63.200 0.057 0.000 0.833 46 S HN 0.441 8.692 8.310 0.096 0.117 0.466 47 H N 3.744 122.825 119.070 0.018 0.000 2.269 47 H HA -0.298 4.256 4.556 -0.003 0.000 0.299 47 H C 2.969 178.284 175.328 -0.022 0.000 1.058 47 H CA 4.550 60.594 56.048 -0.006 0.000 1.246 47 H CB 0.391 30.140 29.762 -0.022 0.000 1.376 47 H HN 0.052 8.349 8.280 0.232 0.122 0.503 48 Q N -1.259 118.619 119.800 0.131 0.000 2.112 48 Q HA -0.291 4.085 4.340 0.059 0.000 0.206 48 Q C 2.476 178.478 176.000 0.003 0.000 0.987 48 Q CA 2.756 58.590 55.803 0.052 0.000 0.858 48 Q CB -0.049 28.711 28.738 0.036 0.000 0.905 48 Q HN -0.180 8.197 8.270 0.179 0.000 0.420 49 L N -2.219 119.010 121.223 0.011 0.000 2.801 49 L HA -0.007 4.331 4.340 -0.004 0.000 0.250 49 L C -1.680 175.173 176.870 -0.028 0.000 1.222 49 L CA -0.689 54.149 54.840 -0.003 0.000 1.054 49 L CB -0.483 41.581 42.059 0.009 0.000 1.330 49 L HN -0.605 7.544 8.230 0.036 0.102 0.426 50 N N -1.909 116.753 118.700 -0.064 0.000 2.724 50 N HA -0.415 4.289 4.740 -0.156 -0.058 0.293 50 N C -1.148 174.325 175.510 -0.062 0.000 1.090 50 N CA 1.335 54.329 53.050 -0.093 0.000 0.793 50 N CB -1.949 36.495 38.487 -0.071 0.000 0.958 50 N HN -0.606 7.585 8.380 -0.071 0.146 0.575 51 L N -0.615 120.571 121.223 -0.061 0.000 2.505 51 L HA 0.228 4.551 4.340 -0.028 0.000 0.259 51 L C -1.676 175.180 176.870 -0.023 0.000 0.952 51 L CA -0.688 54.134 54.840 -0.030 0.000 0.840 51 L CB 4.806 46.859 42.059 -0.011 0.000 1.358 51 L HN 0.092 8.270 8.230 -0.086 0.000 0.409 52 S N 3.975 119.667 115.700 -0.014 0.000 2.437 52 S HA 0.165 4.633 4.470 -0.004 0.000 0.304 52 S C 1.230 175.838 174.600 0.013 0.000 1.167 52 S CA 0.332 58.530 58.200 -0.002 0.000 1.106 52 S CB 0.135 63.333 63.200 -0.005 0.000 1.099 52 S HN 0.401 8.703 8.310 -0.013 0.000 0.524 53 Q N 6.535 126.352 119.800 0.029 0.000 2.344 53 Q HA -0.490 3.868 4.340 0.030 0.000 0.212 53 Q C 1.469 177.491 176.000 0.037 0.000 0.991 53 Q CA 2.906 58.732 55.803 0.038 0.000 0.897 53 Q CB -0.654 28.118 28.738 0.057 0.000 0.915 53 Q HN 0.336 8.628 8.270 0.036 0.000 0.438 54 S N 0.231 115.949 115.700 0.030 0.000 2.387 54 S HA -0.289 4.206 4.470 0.042 0.000 0.230 54 S C 1.839 176.463 174.600 0.040 0.000 1.035 54 S CA 2.749 60.967 58.200 0.030 0.000 1.014 54 S CB -0.410 62.795 63.200 0.008 0.000 0.836 54 S HN 0.094 8.352 8.310 0.025 0.066 0.466 55 N N 0.072 118.788 118.700 0.027 0.000 2.220 55 N HA -0.108 4.654 4.740 0.038 0.000 0.182 55 N C 1.844 177.395 175.510 0.068 0.000 1.023 55 N CA 2.201 55.275 53.050 0.040 0.000 0.856 55 N CB 0.025 38.521 38.487 0.015 0.000 0.997 55 N HN -0.038 8.235 8.380 0.017 0.118 0.429 56 V N 0.100 120.031 119.914 0.028 0.000 2.244 56 V HA -0.583 3.520 4.120 -0.029 0.000 0.248 56 V C 1.925 178.019 176.094 -0.001 0.000 1.038 56 V CA 3.640 65.935 62.300 -0.009 0.000 1.026 56 V CB -1.466 30.340 31.823 -0.027 0.000 0.660 56 V HN -0.762 7.441 8.190 0.021 0.000 0.472 57 S N -1.183 114.527 115.700 0.016 0.000 2.409 57 S HA -0.545 3.929 4.470 0.007 0.000 0.237 57 S C 1.853 176.475 174.600 0.038 0.000 1.060 57 S CA 3.307 61.525 58.200 0.030 0.000 1.052 57 S CB -0.327 62.907 63.200 0.057 0.000 0.871 57 S HN -0.374 7.947 8.310 0.020 0.000 0.465 58 H N 0.369 119.435 119.070 -0.006 0.000 2.436 58 H HA -0.031 4.529 4.556 0.007 0.000 0.294 58 H C 2.002 177.325 175.328 -0.008 0.000 1.048 58 H CA 3.111 59.158 56.048 -0.001 0.000 1.353 58 H CB 0.259 30.020 29.762 -0.001 0.000 1.414 58 H HN -0.704 7.559 8.280 0.179 0.124 0.536 59 Q N -0.470 119.381 119.800 0.085 0.000 1.889 59 Q HA -0.351 4.025 4.340 0.060 0.000 0.211 59 Q C 2.351 178.341 176.000 -0.016 0.000 0.988 59 Q CA 3.198 59.019 55.803 0.030 0.000 0.861 59 Q CB 0.085 28.822 28.738 -0.000 0.000 0.922 59 Q HN 0.304 8.385 8.270 0.089 0.242 0.425 60 L N -1.792 119.398 121.223 -0.055 0.000 2.082 60 L HA -0.567 3.752 4.340 -0.035 0.000 0.223 60 L C 1.790 178.668 176.870 0.013 0.000 1.086 60 L CA 2.750 57.566 54.840 -0.039 0.000 0.793 60 L CB -0.992 41.003 42.059 -0.107 0.000 0.896 60 L HN -0.422 7.755 8.230 -0.088 0.000 0.441 61 K N -1.358 119.032 120.400 -0.017 0.000 2.030 61 K HA -0.486 3.825 4.320 -0.015 0.000 0.222 61 K C 2.182 178.761 176.600 -0.034 0.000 1.056 61 K CA 3.199 59.457 56.287 -0.048 0.000 0.957 61 K CB -0.251 32.147 32.500 -0.170 0.000 0.727 61 K HN -0.876 7.351 8.250 -0.033 0.003 0.452 62 L N -1.954 119.246 121.223 -0.039 0.000 1.915 62 L HA -0.360 3.971 4.340 -0.014 0.000 0.225 62 L C 1.845 178.720 176.870 0.008 0.000 1.084 62 L CA 3.079 57.912 54.840 -0.011 0.000 0.788 62 L CB -0.509 41.552 42.059 0.003 0.000 0.892 62 L HN -0.465 7.732 8.230 -0.055 0.000 0.434 63 L N -2.222 119.008 121.223 0.012 0.000 2.064 63 L HA -0.617 3.737 4.340 0.022 0.000 0.234 63 L C 2.638 179.525 176.870 0.028 0.000 1.103 63 L CA 3.450 58.303 54.840 0.021 0.000 0.824 63 L CB -0.988 41.083 42.059 0.019 0.000 0.919 63 L HN -0.188 8.047 8.230 0.007 0.000 0.447 64 K N -0.965 119.453 120.400 0.029 0.000 2.032 64 K HA -0.451 3.867 4.320 -0.004 0.000 0.218 64 K C 2.951 179.550 176.600 -0.002 0.000 1.054 64 K CA 3.265 59.558 56.287 0.011 0.000 0.941 64 K CB -0.481 32.037 32.500 0.030 0.000 0.720 64 K HN 0.255 8.538 8.250 0.036 -0.011 0.449 65 S N -2.672 113.040 115.700 0.020 0.000 2.440 65 S HA -0.207 4.294 4.470 0.052 0.000 0.238 65 S C 1.439 176.102 174.600 0.106 0.000 1.010 65 S CA 2.619 60.848 58.200 0.049 0.000 0.972 65 S CB -0.309 62.907 63.200 0.028 0.000 0.774 65 S HN -0.043 8.211 8.310 0.013 0.064 0.501 66 V N 0.017 119.981 119.914 0.084 0.000 3.041 66 V HA -0.163 4.008 4.120 0.086 0.000 0.260 66 V C -0.111 176.106 176.094 0.205 0.000 1.105 66 V CA 1.320 63.680 62.300 0.101 0.000 1.125 66 V CB 0.370 32.225 31.823 0.053 0.000 0.730 66 V HN -0.019 8.007 8.190 0.053 0.196 0.479 67 H N -5.296 113.772 119.070 -0.003 0.000 3.628 67 H HA -0.312 4.282 4.556 -0.003 -0.039 0.173 67 H C -0.194 175.133 175.328 -0.002 0.000 0.941 67 H CA 1.512 57.558 56.048 -0.004 0.000 1.224 67 H CB -1.967 27.789 29.762 -0.010 0.000 0.992 67 H HN -0.076 8.077 8.280 0.086 0.179 0.383 68 L N -2.717 118.550 121.223 0.074 0.000 2.005 68 L HA -0.228 4.141 4.340 0.048 0.000 0.207 68 L C -0.500 176.385 176.870 0.024 0.000 1.072 68 L CA 2.642 57.508 54.840 0.043 0.000 0.744 68 L CB 0.904 42.981 42.059 0.031 0.000 0.895 68 L HN -0.554 7.654 8.230 0.074 0.066 0.433 69 V N -10.610 109.315 119.914 0.018 0.000 2.975 69 V HA 0.123 4.258 4.120 0.026 0.000 0.318 69 V C -1.343 174.743 176.094 -0.013 0.000 1.077 69 V CA -2.040 60.276 62.300 0.026 0.000 1.000 69 V CB 1.447 33.315 31.823 0.075 0.000 1.066 69 V HN -0.920 7.281 8.190 0.019 0.000 0.452 70 K N 1.430 121.823 120.400 -0.012 0.000 2.502 70 K HA 0.334 4.591 4.320 -0.104 0.000 0.254 70 K C -1.360 175.190 176.600 -0.084 0.000 0.947 70 K CA -1.147 55.099 56.287 -0.068 0.000 0.834 70 K CB 3.077 35.532 32.500 -0.075 0.000 1.112 70 K HN -0.218 8.043 8.250 0.018 0.000 0.427 71 A N 5.128 127.853 122.820 -0.158 0.000 2.313 71 A HA 0.009 4.065 4.320 -0.440 0.000 0.261 71 A C -0.854 176.584 177.584 -0.243 0.000 1.090 71 A CA -0.066 51.772 52.037 -0.332 0.000 0.807 71 A CB 0.690 19.424 19.000 -0.444 0.000 1.055 71 A HN 0.298 8.363 8.150 -0.142 0.000 0.492 72 K N 0.201 120.437 120.400 -0.274 0.000 2.513 72 K HA 0.153 4.389 4.320 -0.140 0.000 0.251 72 K C -1.688 174.814 176.600 -0.163 0.000 0.939 72 K CA -0.503 55.682 56.287 -0.169 0.000 0.793 72 K CB 2.846 35.277 32.500 -0.115 0.000 1.241 72 K HN 0.009 8.018 8.250 -0.401 0.000 0.431 73 R N 1.910 122.339 120.500 -0.119 0.000 2.393 73 R HA 0.169 4.446 4.340 -0.106 0.000 0.310 73 R C -0.587 175.673 176.300 -0.067 0.000 0.968 73 R CA -0.318 55.725 56.100 -0.096 0.000 0.867 73 R CB 1.467 31.716 30.300 -0.085 0.000 1.124 73 R HN 0.325 8.533 8.270 -0.105 0.000 0.450 74 Q N 6.011 125.777 119.800 -0.057 0.000 2.795 74 Q HA 0.094 4.411 4.340 -0.039 0.000 0.220 74 Q C 0.168 176.147 176.000 -0.035 0.000 0.795 74 Q CA 0.160 55.938 55.803 -0.042 0.000 0.875 74 Q CB 0.849 29.564 28.738 -0.039 0.000 1.467 74 Q HN 0.698 8.932 8.270 -0.060 0.000 0.449 75 G N 6.255 115.036 108.800 -0.031 0.000 5.064 75 G HA2 -0.301 3.645 3.960 -0.023 0.000 0.277 75 G HA3 -0.301 3.644 3.960 -0.025 0.000 0.277 75 G C -1.131 173.753 174.900 -0.027 0.000 1.580 75 G CA 0.296 45.381 45.100 -0.026 0.000 1.109 75 G HN 0.363 8.634 8.290 -0.031 0.000 0.695 76 Q N 0.636 120.418 119.800 -0.029 0.000 1.682 76 Q HA 0.157 4.482 4.340 -0.026 0.000 0.146 76 Q C -0.089 175.892 176.000 -0.031 0.000 0.420 76 Q CA -0.607 55.180 55.803 -0.027 0.000 0.706 76 Q CB 1.784 30.508 28.738 -0.024 0.000 0.815 76 Q HN 0.326 8.577 8.270 -0.031 0.000 0.233 77 S N 0.232 115.915 115.700 -0.029 0.000 2.560 77 S HA -0.059 4.402 4.470 -0.014 0.000 0.276 77 S C -0.939 173.637 174.600 -0.040 0.000 1.350 77 S CA 0.000 58.187 58.200 -0.023 0.000 1.024 77 S CB 0.452 63.641 63.200 -0.019 0.000 0.864 77 S HN -0.029 8.264 8.310 -0.029 0.000 0.536 78 M N 1.827 121.398 119.600 -0.048 0.000 2.149 78 M HA 0.379 4.898 4.480 -0.135 -0.121 0.342 78 M C -0.443 175.773 176.300 -0.139 0.000 1.068 78 M CA -0.788 54.424 55.300 -0.146 0.000 0.991 78 M CB 1.237 33.680 32.600 -0.261 0.000 1.596 78 M HN -0.040 8.244 8.290 -0.009 0.000 0.439 79 I N 4.450 124.953 120.570 -0.111 0.000 2.312 79 I HA 0.075 4.344 4.170 0.165 0.000 0.291 79 I C -0.373 175.718 176.117 -0.044 0.000 1.031 79 I CA -0.712 60.596 61.300 0.013 0.000 1.293 79 I CB 0.460 38.469 38.000 0.016 0.000 1.403 79 I HN -0.241 7.900 8.210 -0.116 0.000 0.484 80 Y N 7.751 128.042 120.300 -0.015 0.000 2.330 80 Y HA -0.091 4.446 4.550 -0.022 0.000 0.341 80 Y C -0.269 175.623 175.900 -0.013 0.000 1.278 80 Y CA 0.094 58.184 58.100 -0.016 0.000 1.453 80 Y CB 1.111 39.563 38.460 -0.012 0.000 1.342 80 Y HN 0.194 8.962 8.280 0.814 0.000 0.590 81 S N -3.117 112.665 115.700 0.137 0.000 2.675 81 S HA 0.156 4.675 4.470 0.082 0.000 0.297 81 S C -1.257 173.371 174.600 0.046 0.000 1.035 81 S CA -0.383 57.861 58.200 0.073 0.000 0.852 81 S CB 1.552 64.774 63.200 0.037 0.000 1.051 81 S HN -0.211 8.185 8.310 0.142 0.000 0.451 82 L N 4.403 125.649 121.223 0.038 0.000 2.476 82 L HA -0.008 4.348 4.340 0.026 0.000 0.255 82 L C 0.058 176.933 176.870 0.008 0.000 1.218 82 L CA 0.783 55.638 54.840 0.025 0.000 0.819 82 L CB 0.590 42.666 42.059 0.028 0.000 1.119 82 L HN 0.762 9.016 8.230 0.041 0.000 0.485 83 D N -2.116 118.285 120.400 0.000 0.000 2.434 83 D HA 0.145 4.776 4.640 -0.014 0.000 0.288 83 D C -0.040 176.245 176.300 -0.024 0.000 1.083 83 D CA 0.915 54.906 54.000 -0.014 0.000 0.903 83 D CB 2.192 42.979 40.800 -0.021 0.000 1.476 83 D HN 0.553 8.926 8.370 0.005 0.000 0.502 84 D N 1.250 121.641 120.400 -0.016 0.000 2.500 84 D HA 0.282 4.868 4.640 -0.091 0.000 0.219 84 D C 0.913 177.220 176.300 0.012 0.000 1.137 84 D CA -0.865 53.114 54.000 -0.035 0.000 0.946 84 D CB -1.246 39.545 40.800 -0.014 0.000 1.022 84 D HN -0.066 8.303 8.370 -0.001 0.000 0.518 85 I N -0.576 119.996 120.570 0.004 0.000 2.761 85 I HA -0.467 3.734 4.170 0.051 0.000 0.266 85 I C 0.167 176.376 176.117 0.152 0.000 1.239 85 I CA 2.320 63.656 61.300 0.060 0.000 1.451 85 I CB -0.311 37.719 38.000 0.050 0.000 1.096 85 I HN -0.230 7.959 8.210 -0.035 0.000 0.465 86 H N 1.406 120.481 119.070 0.010 0.000 2.265 86 H HA -0.277 4.285 4.556 0.011 0.000 0.295 86 H C 2.539 177.874 175.328 0.011 0.000 1.084 86 H CA 2.568 58.622 56.048 0.010 0.000 1.261 86 H CB -0.856 28.909 29.762 0.006 0.000 1.360 86 H HN -0.093 8.159 8.280 0.094 0.084 0.487 87 V N -0.987 119.018 119.914 0.153 0.000 2.278 87 V HA -0.579 3.577 4.120 0.060 0.000 0.251 87 V C 1.776 177.907 176.094 0.061 0.000 1.062 87 V CA 4.256 66.603 62.300 0.077 0.000 1.038 87 V CB -1.006 30.852 31.823 0.057 0.000 0.646 87 V HN -0.508 7.783 8.190 0.169 0.000 0.447 88 A N -0.933 121.926 122.820 0.065 0.000 1.892 88 A HA -0.385 3.961 4.320 0.043 0.000 0.218 88 A C 2.052 179.665 177.584 0.048 0.000 1.188 88 A CA 3.175 55.242 52.037 0.051 0.000 0.631 88 A CB -0.684 18.345 19.000 0.049 0.000 0.822 88 A HN -0.169 8.024 8.150 0.075 0.003 0.447 89 T N 0.423 115.011 114.554 0.056 0.000 2.777 89 T HA -0.356 4.018 4.350 0.040 0.000 0.266 89 T C 1.944 176.661 174.700 0.029 0.000 1.040 89 T CA 4.286 66.411 62.100 0.041 0.000 1.141 89 T CB -0.432 68.461 68.868 0.040 0.000 0.868 89 T HN -0.198 8.017 8.240 0.077 0.071 0.444 90 M N 2.899 122.509 119.600 0.017 0.000 2.073 90 M HA -0.491 3.986 4.480 -0.005 0.000 0.258 90 M C 1.821 178.144 176.300 0.039 0.000 1.070 90 M CA 4.525 59.832 55.300 0.011 0.000 1.103 90 M CB -0.037 32.566 32.600 0.004 0.000 1.321 90 M HN 0.419 8.609 8.290 0.024 0.115 0.405 91 L N -1.434 119.815 121.223 0.044 0.000 2.012 91 L HA -0.479 3.896 4.340 0.059 0.000 0.210 91 L C 1.379 178.285 176.870 0.061 0.000 1.073 91 L CA 3.939 58.811 54.840 0.053 0.000 0.748 91 L CB -0.243 41.844 42.059 0.046 0.000 0.891 91 L HN 0.282 8.537 8.230 0.041 0.000 0.431 92 K N -1.561 118.870 120.400 0.052 0.000 2.113 92 K HA -0.508 3.834 4.320 0.037 0.000 0.208 92 K C 2.521 179.186 176.600 0.109 0.000 1.047 92 K CA 3.423 59.742 56.287 0.053 0.000 0.928 92 K CB -0.379 32.141 32.500 0.032 0.000 0.716 92 K HN -0.664 7.613 8.250 0.045 0.000 0.446 93 Q N -1.548 118.317 119.800 0.108 0.000 2.079 93 Q HA -0.355 4.102 4.340 0.195 0.000 0.200 93 Q C 2.311 178.407 176.000 0.160 0.000 0.974 93 Q CA 3.224 59.108 55.803 0.136 0.000 0.840 93 Q CB -0.037 28.741 28.738 0.066 0.000 0.898 93 Q HN -0.266 7.949 8.270 0.075 0.101 0.430 94 A N 0.272 123.168 122.820 0.126 0.000 1.883 94 A HA -0.270 4.141 4.320 0.151 0.000 0.217 94 A C 2.384 180.054 177.584 0.142 0.000 1.186 94 A CA 3.292 55.408 52.037 0.132 0.000 0.624 94 A CB -0.769 18.290 19.000 0.099 0.000 0.822 94 A HN -0.312 7.816 8.150 0.098 0.081 0.444 95 I N -4.381 116.265 120.570 0.127 0.000 2.546 95 I HA -0.413 3.816 4.170 0.099 0.000 0.255 95 I C 1.568 177.794 176.117 0.181 0.000 1.163 95 I CA 3.017 64.387 61.300 0.117 0.000 1.457 95 I CB -0.464 37.581 38.000 0.075 0.000 1.092 95 I HN -0.138 8.138 8.210 0.111 0.000 0.434 96 H N -0.457 118.661 119.070 0.079 0.000 2.462 96 H HA -0.179 4.417 4.556 0.067 0.000 0.292 96 H C 1.443 176.855 175.328 0.140 0.000 1.049 96 H CA 2.291 58.389 56.048 0.083 0.000 1.334 96 H CB 0.244 30.042 29.762 0.060 0.000 1.404 96 H HN -0.041 8.178 8.280 0.256 0.215 0.544 97 H N -0.755 118.373 119.070 0.097 0.000 2.497 97 H HA -0.038 4.485 4.556 -0.055 0.000 0.282 97 H C 1.187 176.539 175.328 0.040 0.000 1.003 97 H CA 0.511 56.566 56.048 0.011 0.000 1.307 97 H CB 0.610 30.372 29.762 0.000 0.000 1.437 97 H HN -0.121 8.213 8.280 0.303 0.128 0.544 98 A N 0.269 123.121 122.820 0.053 0.000 2.121 98 A HA -0.206 4.058 4.320 -0.093 0.000 0.204 98 A C -0.905 176.708 177.584 0.048 0.000 1.365 98 A CA 0.414 52.450 52.037 -0.002 0.000 1.070 98 A CB -1.949 17.082 19.000 0.052 0.000 0.756 98 A HN -0.363 7.774 8.150 0.138 0.096 0.521 99 N N -1.590 117.134 118.700 0.040 0.000 2.419 99 N HA 0.030 4.842 4.740 0.120 0.000 0.277 99 N C -1.289 174.260 175.510 0.065 0.000 1.006 99 N CA -0.352 52.753 53.050 0.092 0.000 0.923 99 N CB 1.505 40.059 38.487 0.111 0.000 1.140 99 N HN -0.084 8.081 8.380 0.011 0.222 0.488 100 H N 5.621 124.679 119.070 -0.019 0.000 3.224 100 H HA 0.218 4.748 4.556 -0.043 0.000 0.265 100 H C -0.826 174.500 175.328 -0.003 0.000 1.461 100 H CA -2.296 53.739 56.048 -0.023 0.000 1.509 100 H CB -0.424 29.327 29.762 -0.018 0.000 1.686 100 H HN 0.373 8.801 8.280 0.247 0.000 0.514 101 P HA -0.190 4.249 4.420 0.032 0.000 0.272 101 P C -1.282 176.032 177.300 0.023 0.000 1.424 101 P CA 0.435 63.543 63.100 0.013 0.000 0.786 101 P CB -1.423 30.272 31.700 -0.009 0.000 1.661 102 K N -2.157 118.280 120.400 0.062 0.000 1.410 102 K HA -0.458 3.905 4.320 0.072 0.000 0.826 102 K C -1.789 174.851 176.600 0.065 0.000 2.096 102 K CA 1.101 57.424 56.287 0.061 0.000 1.397 102 K CB -0.279 32.242 32.500 0.035 0.000 2.634 102 K HN 0.129 8.300 8.250 0.098 0.137 0.232 103 E N 0.000 120.231 120.200 0.052 0.000 2.725 103 E HA 0.000 4.373 4.350 0.038 0.000 0.291 103 E CA 0.000 56.429 56.400 0.049 0.000 0.976 103 E CB 0.000 29.715 29.700 0.025 0.000 0.812 103 E HN 0.000 8.385 8.360 0.042 0.000 0.440