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 2a24_1_A DATA FIRST_RESID 6 DATA SEQUENCE KTFLSRHSMD MKFTYCDDRI TELIGYHPEE LLGRSAYEFY HALDSENMTK DATA SEQUENCE SHQNLCTKGQ VVSGQYRMLA KHGGYVWLET QGTVIYNPRN LQPQCIMCVN DATA SEQUENCE YVLSEIE 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 6 K HA 0.000 4.368 4.320 0.081 0.000 0.191 6 K C 0.000 176.667 176.600 0.112 0.000 0.988 6 K CA 0.000 56.340 56.287 0.088 0.000 0.838 6 K CB 0.000 32.543 32.500 0.072 0.000 1.064 7 T N -1.944 112.669 114.554 0.099 0.000 2.864 7 T HA 0.960 5.489 4.350 0.072 -0.136 0.289 7 T C -1.708 173.077 174.700 0.142 0.000 1.082 7 T CA -1.782 60.362 62.100 0.073 0.000 1.009 7 T CB 2.611 71.479 68.868 0.001 0.000 1.234 7 T HN -0.020 8.274 8.240 0.090 0.000 0.526 8 F N 1.219 121.126 119.950 -0.072 0.000 2.588 8 F HA 0.364 4.878 4.527 -0.021 0.000 0.314 8 F C -2.938 172.841 175.800 -0.035 0.000 1.134 8 F CA -0.741 57.241 58.000 -0.031 0.000 0.961 8 F CB 3.653 42.658 39.000 0.010 0.000 1.239 8 F HN 0.391 8.701 8.300 0.017 0.000 0.448 9 L N 8.915 129.728 121.223 -0.684 0.000 2.260 9 L HA 0.333 4.494 4.340 -0.488 -0.113 0.289 9 L C -1.860 174.369 176.870 -1.069 0.000 1.057 9 L CA -0.146 54.304 54.840 -0.649 0.000 0.811 9 L CB 0.905 42.806 42.059 -0.263 0.000 1.184 9 L HN 0.447 8.468 8.230 -0.348 0.000 0.429 10 S N 6.563 121.809 115.700 -0.757 0.000 2.498 10 S HA 0.328 4.517 4.470 -0.470 0.000 0.317 10 S C -1.696 172.801 174.600 -0.172 0.000 1.090 10 S CA -0.979 56.950 58.200 -0.451 0.000 1.089 10 S CB 1.889 65.036 63.200 -0.089 0.000 0.997 10 S HN 1.116 9.012 8.310 -0.517 0.104 0.470 11 R N 7.917 128.293 120.500 -0.208 0.000 2.255 11 R HA 0.756 5.271 4.340 -0.031 -0.194 0.326 11 R C -0.894 175.195 176.300 -0.352 0.000 0.986 11 R CA -2.139 53.888 56.100 -0.122 0.000 0.847 11 R CB 1.593 31.905 30.300 0.021 0.000 1.111 11 R HN 0.596 8.742 8.270 -0.208 0.000 0.452 12 H N 5.712 124.684 119.070 -0.164 0.000 2.589 12 H HA 1.143 5.875 4.556 -0.221 -0.309 0.351 12 H C -0.595 174.677 175.328 -0.094 0.000 1.074 12 H CA -1.408 54.527 56.048 -0.188 0.000 1.203 12 H CB 3.879 33.496 29.762 -0.243 0.000 1.558 12 H HN 0.475 8.797 8.280 0.071 0.000 0.522 13 S N 2.788 118.497 115.700 0.014 0.000 2.651 13 S HA 0.394 4.877 4.470 0.021 0.000 0.279 13 S C -0.777 173.831 174.600 0.014 0.000 1.148 13 S CA -0.657 57.551 58.200 0.013 0.000 0.837 13 S CB 3.927 67.125 63.200 -0.003 0.000 1.138 13 S HN -0.146 8.150 8.310 -0.024 0.000 0.478 14 M N -1.230 118.378 119.600 0.013 0.000 7.319 14 M HA -0.478 4.007 4.480 0.009 0.000 0.282 14 M C -1.046 175.272 176.300 0.030 0.000 0.480 14 M CA 3.460 58.768 55.300 0.013 0.000 1.311 14 M CB -1.360 31.242 32.600 0.002 0.000 0.421 14 M HN 1.006 9.299 8.290 0.006 0.000 0.424 15 D N -0.869 119.540 120.400 0.014 0.000 2.434 15 D HA 0.030 4.690 4.640 0.034 0.000 0.232 15 D C -0.130 176.180 176.300 0.016 0.000 1.166 15 D CA -0.022 53.985 54.000 0.012 0.000 0.830 15 D CB 0.042 40.824 40.800 -0.029 0.000 0.960 15 D HN 0.093 8.465 8.370 0.003 0.000 0.497 16 M N -3.008 116.598 119.600 0.011 0.000 2.818 16 M HA -0.439 4.053 4.480 0.020 0.000 0.194 16 M C -1.729 174.597 176.300 0.044 0.000 0.586 16 M CA 1.270 56.555 55.300 -0.025 0.000 0.664 16 M CB -1.449 30.967 32.600 -0.305 0.000 2.418 16 M HN -0.715 7.379 8.290 0.034 0.217 0.517 17 K N -2.320 118.071 120.400 -0.014 0.000 2.118 17 K HA 0.136 4.415 4.320 -0.069 0.000 0.240 17 K C -0.850 175.649 176.600 -0.169 0.000 1.035 17 K CA -0.302 55.958 56.287 -0.045 0.000 0.899 17 K CB 0.626 33.123 32.500 -0.005 0.000 1.085 17 K HN -0.659 7.549 8.250 -0.007 0.038 0.498 18 F N 0.233 120.068 119.950 -0.191 0.000 2.439 18 F HA 0.429 4.842 4.527 -0.509 -0.192 0.356 18 F C 1.239 176.972 175.800 -0.111 0.000 1.161 18 F CA -0.120 57.729 58.000 -0.252 0.000 1.151 18 F CB -0.876 38.041 39.000 -0.139 0.000 1.222 18 F HN -0.326 8.137 8.300 0.272 0.000 0.558 19 T N 6.433 120.982 114.554 -0.009 0.000 2.978 19 T HA -0.096 4.298 4.350 0.073 0.000 0.262 19 T C -0.298 174.520 174.700 0.198 0.000 1.063 19 T CA 1.868 64.009 62.100 0.069 0.000 1.140 19 T CB 0.782 69.667 68.868 0.028 0.000 0.886 19 T HN 0.558 8.594 8.240 -0.173 0.099 0.470 20 Y N -0.289 120.025 120.300 0.023 0.000 2.521 20 Y HA 0.204 4.803 4.550 0.082 0.000 0.328 20 Y C -2.791 173.181 175.900 0.119 0.000 1.151 20 Y CA 0.391 58.526 58.100 0.060 0.000 1.054 20 Y CB 3.008 41.478 38.460 0.016 0.000 1.338 20 Y HN -0.771 7.548 8.280 0.101 0.021 0.453 21 C N 5.626 124.615 119.300 -0.519 0.000 2.482 21 C HA 0.622 5.169 4.460 -0.053 -0.119 0.317 21 C C -1.137 173.580 174.990 -0.454 0.000 1.197 21 C CA -2.280 56.621 59.018 -0.194 0.000 1.432 21 C CB 3.875 31.718 27.740 0.172 0.000 2.062 21 C HN 0.461 8.221 8.230 -0.784 0.000 0.471 22 D N 3.182 123.515 120.400 -0.113 0.000 2.423 22 D HA -0.087 4.438 4.640 -0.191 0.000 0.238 22 D C 0.642 176.994 176.300 0.087 0.000 1.142 22 D CA 1.347 55.334 54.000 -0.021 0.000 0.884 22 D CB 2.391 43.243 40.800 0.086 0.000 1.199 22 D HN -0.035 8.255 8.370 -0.133 0.000 0.438 23 D N 5.072 125.469 120.400 -0.005 0.000 2.265 23 D HA -0.323 4.232 4.640 -0.141 0.000 0.208 23 D C 1.146 177.422 176.300 -0.040 0.000 0.977 23 D CA 2.375 56.340 54.000 -0.059 0.000 0.871 23 D CB 0.215 40.991 40.800 -0.040 0.000 0.925 23 D HN 0.468 8.839 8.370 0.001 0.000 0.485 24 R N -2.037 118.495 120.500 0.054 0.000 2.328 24 R HA -0.199 4.302 4.340 -0.006 -0.164 0.207 24 R C 2.602 178.835 176.300 -0.111 0.000 1.056 24 R CA 1.827 57.945 56.100 0.029 0.000 1.016 24 R CB -0.440 29.933 30.300 0.123 0.000 0.872 24 R HN 0.003 8.689 8.270 0.127 -0.340 0.471 25 I N 1.249 121.677 120.570 -0.236 0.000 2.546 25 I HA -0.301 3.354 4.170 -0.857 0.000 0.255 25 I C 0.092 176.024 176.117 -0.307 0.000 1.163 25 I CA 2.819 63.778 61.300 -0.569 0.000 1.457 25 I CB 0.217 37.825 38.000 -0.653 0.000 1.092 25 I HN 0.021 8.007 8.210 -0.071 0.181 0.434 26 T N -0.634 113.795 114.554 -0.208 0.000 3.072 26 T HA -0.194 4.066 4.350 -0.150 0.000 0.266 26 T C 1.436 176.070 174.700 -0.110 0.000 1.127 26 T CA 3.307 65.314 62.100 -0.154 0.000 1.107 26 T CB -0.686 68.088 68.868 -0.157 0.000 0.910 26 T HN -0.469 7.629 8.240 -0.196 0.024 0.513 27 E N -0.306 119.832 120.200 -0.104 0.000 2.474 27 E HA 0.061 4.381 4.350 -0.049 0.000 0.195 27 E C 0.199 176.766 176.600 -0.056 0.000 1.039 27 E CA 0.628 56.991 56.400 -0.062 0.000 0.881 27 E CB 0.090 29.766 29.700 -0.040 0.000 0.970 27 E HN -0.549 7.556 8.360 -0.128 0.178 0.486 28 L N -2.950 118.216 121.223 -0.096 0.000 2.666 28 L HA 0.131 4.456 4.340 -0.024 0.000 0.184 28 L C 0.453 177.281 176.870 -0.070 0.000 1.092 28 L CA 0.959 55.755 54.840 -0.073 0.000 0.857 28 L CB 1.972 43.965 42.059 -0.110 0.000 1.281 28 L HN -0.586 7.371 8.230 -0.145 0.186 0.489 29 I N -4.927 115.563 120.570 -0.133 0.000 2.585 29 I HA -0.214 3.889 4.170 -0.112 0.000 0.254 29 I C 0.477 176.497 176.117 -0.161 0.000 1.129 29 I CA 2.025 63.250 61.300 -0.126 0.000 1.455 29 I CB 1.362 39.299 38.000 -0.106 0.000 1.111 29 I HN 0.067 8.157 8.210 -0.200 0.000 0.433 30 G N -3.040 105.670 108.800 -0.150 0.000 2.254 30 G HA2 -0.403 3.649 3.960 -0.109 0.000 0.225 30 G HA3 -0.403 3.457 3.960 -0.168 0.000 0.225 30 G C -0.701 174.071 174.900 -0.212 0.000 1.003 30 G CA -0.045 44.957 45.100 -0.162 0.000 0.622 30 G HN -0.475 7.724 8.290 -0.151 0.000 0.507 31 Y N 0.689 120.849 120.300 -0.233 0.000 2.465 31 Y HA -0.241 4.190 4.550 -0.200 0.000 0.331 31 Y C -0.110 175.675 175.900 -0.192 0.000 1.102 31 Y CA 0.602 58.549 58.100 -0.256 0.000 1.358 31 Y CB 0.464 38.657 38.460 -0.444 0.000 1.213 31 Y HN -0.433 7.685 8.280 -0.129 0.085 0.525 32 H N 7.417 126.476 119.070 -0.018 0.000 2.886 32 H HA -0.017 4.508 4.556 -0.051 0.000 0.329 32 H C -0.071 175.223 175.328 -0.056 0.000 1.044 32 H CA -0.426 55.598 56.048 -0.040 0.000 1.456 32 H CB 1.260 31.006 29.762 -0.028 0.000 1.464 32 H HN 0.268 8.652 8.280 0.174 0.000 0.573 33 P HA -0.335 4.000 4.420 -0.142 0.000 0.217 33 P C 1.220 178.525 177.300 0.008 0.000 1.158 33 P CA 2.674 65.691 63.100 -0.139 0.000 0.887 33 P CB 0.206 31.780 31.700 -0.210 0.000 0.792 34 E N -6.032 114.285 120.200 0.194 0.000 2.347 34 E HA -0.242 4.201 4.350 0.154 0.000 0.196 34 E C 0.698 177.364 176.600 0.111 0.000 1.008 34 E CA 1.307 57.821 56.400 0.188 0.000 0.852 34 E CB -1.135 28.704 29.700 0.232 0.000 0.783 34 E HN -0.031 8.549 8.360 0.368 0.000 0.505 35 E N -3.027 117.236 120.200 0.105 0.000 2.216 35 E HA -0.147 4.219 4.350 0.027 0.000 0.192 35 E C 1.783 178.347 176.600 -0.060 0.000 0.988 35 E CA 1.520 57.939 56.400 0.033 0.000 0.834 35 E CB 0.558 30.307 29.700 0.081 0.000 0.772 35 E HN -0.062 8.222 8.360 0.179 0.183 0.479 36 L N -2.196 118.945 121.223 -0.138 0.000 2.418 36 L HA -0.078 4.091 4.340 -0.285 0.000 0.218 36 L C -0.013 176.844 176.870 -0.022 0.000 1.125 36 L CA 0.782 55.477 54.840 -0.243 0.000 0.835 36 L CB 0.268 41.957 42.059 -0.616 0.000 0.953 36 L HN -0.791 7.353 8.230 -0.107 0.022 0.454 37 L N -1.164 120.079 121.223 0.034 0.000 2.565 37 L HA -0.251 4.395 4.340 0.132 -0.227 0.275 37 L C 1.036 177.946 176.870 0.066 0.000 1.137 37 L CA 0.816 55.711 54.840 0.092 0.000 0.915 37 L CB -1.738 40.390 42.059 0.115 0.000 1.232 37 L HN -0.783 7.295 8.230 0.020 0.164 0.473 38 G N 3.219 112.062 108.800 0.071 0.000 2.195 38 G HA2 -0.324 3.661 3.960 0.042 0.000 0.224 38 G HA3 -0.324 3.658 3.960 0.037 0.000 0.224 38 G C -1.333 173.589 174.900 0.037 0.000 0.990 38 G CA -0.409 44.718 45.100 0.046 0.000 0.639 38 G HN 0.097 8.445 8.290 0.096 0.000 0.514 39 R N -0.009 120.520 120.500 0.048 0.000 2.598 39 R HA 0.159 4.513 4.340 0.025 0.000 0.279 39 R C -0.736 175.592 176.300 0.047 0.000 0.984 39 R CA -1.357 54.768 56.100 0.042 0.000 0.999 39 R CB 1.993 32.313 30.300 0.034 0.000 1.114 39 R HN -0.440 7.701 8.270 0.062 0.166 0.493 40 S N 2.637 118.334 115.700 -0.005 0.000 2.516 40 S HA 0.082 4.510 4.470 -0.070 0.000 0.282 40 S C 1.410 175.839 174.600 -0.285 0.000 1.286 40 S CA 0.184 58.331 58.200 -0.088 0.000 1.066 40 S CB 0.428 63.579 63.200 -0.082 0.000 0.884 40 S HN -0.304 8.149 8.310 0.001 -0.143 0.491 41 A N 7.288 129.836 122.820 -0.452 0.000 2.014 41 A HA -0.114 3.338 4.320 -1.446 0.000 0.218 41 A C 1.040 177.581 177.584 -1.738 0.000 1.163 41 A CA 2.492 53.843 52.037 -1.143 0.000 0.652 41 A CB -0.378 18.108 19.000 -0.856 0.000 0.808 41 A HN 0.497 8.481 8.150 -0.276 0.000 0.449 42 Y N -3.178 116.460 120.300 -1.102 0.000 2.403 42 Y HA -0.379 3.804 4.550 -0.611 0.000 0.291 42 Y C 2.557 178.200 175.900 -0.428 0.000 1.143 42 Y CA 3.743 61.461 58.100 -0.637 0.000 1.257 42 Y CB -0.357 37.941 38.460 -0.269 0.000 0.984 42 Y HN 0.252 8.235 8.280 -0.453 0.025 0.550 43 E N -0.042 119.964 120.200 -0.324 0.000 2.110 43 E HA -0.294 4.046 4.350 -0.017 0.000 0.193 43 E C 0.707 177.293 176.600 -0.023 0.000 0.988 43 E CA 2.450 58.788 56.400 -0.104 0.000 0.804 43 E CB 0.163 29.864 29.700 0.002 0.000 0.745 43 E HN -0.399 7.542 8.360 -0.440 0.156 0.458 44 F N -8.571 111.318 119.950 -0.101 0.000 2.805 44 F HA 0.323 4.858 4.527 0.014 0.000 0.317 44 F C -1.072 174.725 175.800 -0.006 0.000 1.146 44 F CA -3.094 54.883 58.000 -0.038 0.000 1.265 44 F CB -0.300 38.661 39.000 -0.066 0.000 0.992 44 F HN -0.696 6.919 8.300 -1.116 0.015 0.511 45 Y N 5.503 125.550 120.300 -0.422 0.000 3.028 45 Y HA 0.124 4.162 4.550 -0.853 0.000 0.381 45 Y C -0.676 174.842 175.900 -0.637 0.000 1.139 45 Y CA -1.487 56.177 58.100 -0.726 0.000 2.013 45 Y CB -2.487 35.437 38.460 -0.892 0.000 2.146 45 Y HN -0.756 7.186 8.280 -0.260 0.182 0.412 46 H N -2.554 116.593 119.070 0.128 0.000 1.456 46 H HA -0.560 4.188 4.556 0.320 0.000 0.090 46 H C -0.948 174.455 175.328 0.125 0.000 1.131 46 H CA 0.517 56.646 56.048 0.134 0.000 1.900 46 H CB -1.387 28.333 29.762 -0.070 0.000 2.256 46 H HN 0.364 8.653 8.280 0.171 0.094 0.960 47 A N -1.439 121.516 122.820 0.226 0.000 2.042 47 A HA 0.167 4.566 4.320 0.131 0.000 0.204 47 A C 0.882 178.484 177.584 0.030 0.000 1.712 47 A CA 1.320 53.431 52.037 0.122 0.000 0.890 47 A CB 1.338 20.429 19.000 0.153 0.000 1.176 47 A HN -0.015 8.415 8.150 0.170 -0.179 0.573 48 L N -5.893 115.299 121.223 -0.052 0.000 2.585 48 L HA 0.182 4.508 4.340 -0.023 0.000 0.226 48 L C -0.089 176.742 176.870 -0.066 0.000 1.113 48 L CA 1.355 56.159 54.840 -0.060 0.000 0.876 48 L CB 0.166 42.170 42.059 -0.091 0.000 1.072 48 L HN -0.399 7.749 8.230 -0.136 0.000 0.468 49 D N -2.164 118.194 120.400 -0.070 0.000 2.463 49 D HA 0.167 4.763 4.640 -0.074 0.000 0.224 49 D C 1.280 177.619 176.300 0.065 0.000 1.174 49 D CA -0.187 53.775 54.000 -0.063 0.000 0.829 49 D CB -0.255 40.385 40.800 -0.266 0.000 0.993 49 D HN -0.041 8.242 8.370 -0.056 0.054 0.497 50 S N 1.139 116.841 115.700 0.004 0.000 2.395 50 S HA -0.206 4.221 4.470 -0.266 -0.116 0.225 50 S C 1.325 175.855 174.600 -0.117 0.000 1.027 50 S CA 4.034 62.168 58.200 -0.110 0.000 0.965 50 S CB 0.414 63.587 63.200 -0.045 0.000 0.812 50 S HN -0.217 8.013 8.310 0.005 0.082 0.482 51 E N 0.466 120.641 120.200 -0.041 0.000 2.085 51 E HA -0.422 3.930 4.350 0.002 0.000 0.194 51 E C 1.596 178.170 176.600 -0.043 0.000 0.994 51 E CA 4.003 60.391 56.400 -0.020 0.000 0.801 51 E CB -0.670 29.029 29.700 -0.002 0.000 0.743 51 E HN 0.278 8.624 8.360 -0.022 0.000 0.453 52 N N -1.308 117.361 118.700 -0.051 0.000 2.104 52 N HA -0.317 4.414 4.740 -0.016 0.000 0.190 52 N C 1.764 177.216 175.510 -0.098 0.000 1.024 52 N CA 3.718 56.742 53.050 -0.043 0.000 0.853 52 N CB -0.387 38.090 38.487 -0.016 0.000 1.008 52 N HN 0.248 8.596 8.380 -0.044 0.006 0.424 53 M N -0.386 119.070 119.600 -0.240 0.000 2.099 53 M HA -0.198 4.057 4.480 -0.374 0.000 0.262 53 M C 2.405 178.539 176.300 -0.277 0.000 1.067 53 M CA 2.848 57.878 55.300 -0.451 0.000 1.124 53 M CB -0.941 31.030 32.600 -1.048 0.000 1.353 53 M HN -0.723 7.325 8.290 -0.238 0.100 0.410 54 T N 2.435 116.886 114.554 -0.171 0.000 2.708 54 T HA -0.330 4.119 4.350 0.165 0.000 0.266 54 T C 2.287 177.027 174.700 0.066 0.000 1.037 54 T CA 4.639 66.774 62.100 0.058 0.000 1.146 54 T CB -0.513 68.440 68.868 0.142 0.000 0.865 54 T HN -0.085 8.030 8.240 -0.208 0.000 0.435 55 K N 1.699 122.109 120.400 0.016 0.000 2.032 55 K HA -0.281 4.050 4.320 0.019 0.000 0.209 55 K C 2.708 179.316 176.600 0.013 0.000 1.048 55 K CA 2.840 59.135 56.287 0.014 0.000 0.927 55 K CB -0.521 31.983 32.500 0.007 0.000 0.712 55 K HN 0.243 8.487 8.250 -0.009 0.000 0.441 56 S N 0.096 115.800 115.700 0.008 0.000 2.383 56 S HA -0.268 4.213 4.470 0.019 0.000 0.227 56 S C 1.790 176.414 174.600 0.040 0.000 1.026 56 S CA 4.232 62.443 58.200 0.018 0.000 0.981 56 S CB -0.101 63.109 63.200 0.017 0.000 0.818 56 S HN -0.147 8.155 8.310 -0.012 0.000 0.472 57 H N 3.819 122.848 119.070 -0.067 0.000 2.293 57 H HA -0.475 4.041 4.556 -0.066 0.000 0.300 57 H C 1.791 177.111 175.328 -0.013 0.000 1.082 57 H CA 3.875 59.891 56.048 -0.052 0.000 1.308 57 H CB 0.345 30.079 29.762 -0.046 0.000 1.375 57 H HN 0.240 8.377 8.280 0.086 0.195 0.495 58 Q N -1.092 118.613 119.800 -0.157 0.000 2.096 58 Q HA -0.434 3.689 4.340 -0.361 0.000 0.204 58 Q C 1.878 177.806 176.000 -0.120 0.000 0.982 58 Q CA 3.018 58.699 55.803 -0.202 0.000 0.850 58 Q CB -0.022 28.666 28.738 -0.083 0.000 0.901 58 Q HN 0.098 8.366 8.270 -0.002 0.000 0.422 59 N N -1.294 117.372 118.700 -0.056 0.000 2.106 59 N HA -0.277 4.447 4.740 -0.025 0.000 0.188 59 N C 3.039 178.537 175.510 -0.020 0.000 1.029 59 N CA 2.472 55.506 53.050 -0.026 0.000 0.848 59 N CB -0.094 38.391 38.487 -0.004 0.000 1.007 59 N HN -0.596 7.756 8.380 -0.036 0.007 0.423 60 L N 1.755 122.969 121.223 -0.016 0.000 2.012 60 L HA -0.334 4.021 4.340 0.025 0.000 0.210 60 L C 1.174 178.046 176.870 0.003 0.000 1.073 60 L CA 2.961 57.807 54.840 0.009 0.000 0.748 60 L CB -0.371 41.709 42.059 0.036 0.000 0.891 60 L HN 0.308 8.417 8.230 -0.016 0.111 0.431 61 C N -5.913 113.350 119.300 -0.061 0.000 2.419 61 C HA -0.208 4.242 4.460 -0.017 0.000 0.283 61 C C 0.817 175.814 174.990 0.012 0.000 1.373 61 C CA 2.625 61.610 59.018 -0.055 0.000 1.781 61 C CB -0.691 26.945 27.740 -0.174 0.000 1.886 61 C HN 0.092 8.243 8.230 -0.131 0.000 0.520 62 T N -4.076 110.479 114.554 0.003 0.000 3.092 62 T HA 0.164 4.541 4.350 0.045 0.000 0.258 62 T C -0.182 174.536 174.700 0.030 0.000 1.031 62 T CA 0.706 62.819 62.100 0.022 0.000 0.925 62 T CB 0.204 69.071 68.868 -0.001 0.000 1.036 62 T HN -0.339 7.723 8.240 -0.021 0.165 0.544 63 K N -0.150 120.273 120.400 0.038 0.000 2.443 63 K HA 0.211 4.545 4.320 0.023 0.000 0.200 63 K C 1.388 178.020 176.600 0.054 0.000 1.278 63 K CA -0.231 56.077 56.287 0.035 0.000 0.925 63 K CB 2.226 34.741 32.500 0.026 0.000 1.225 63 K HN -0.293 7.789 8.250 0.041 0.192 0.514 64 G N 0.391 109.244 108.800 0.089 0.000 2.850 64 G HA2 -0.331 3.754 3.960 0.209 0.000 0.207 64 G HA3 -0.331 3.693 3.960 0.106 0.000 0.207 64 G C -2.630 172.326 174.900 0.093 0.000 1.302 64 G CA 0.442 45.618 45.100 0.127 0.000 0.832 64 G HN 0.590 8.821 8.290 0.082 0.108 0.543 65 Q N 1.966 121.805 119.800 0.065 0.000 2.285 65 Q HA 0.930 5.565 4.340 0.062 -0.257 0.269 65 Q C -1.664 174.366 176.000 0.050 0.000 1.030 65 Q CA -1.237 54.601 55.803 0.058 0.000 0.788 65 Q CB 3.195 31.967 28.738 0.056 0.000 1.266 65 Q HN -0.633 7.605 8.270 0.055 0.065 0.438 66 V N 5.580 125.526 119.914 0.053 0.000 3.087 66 V HA 0.404 4.550 4.120 0.044 0.000 0.306 66 V C -3.164 172.968 176.094 0.064 0.000 1.187 66 V CA -2.012 60.318 62.300 0.050 0.000 0.999 66 V CB 4.425 36.272 31.823 0.041 0.000 1.049 66 V HN 0.712 8.936 8.190 0.057 0.000 0.431 67 V N 5.964 125.915 119.914 0.062 0.000 2.370 67 V HA 0.213 4.396 4.120 0.105 0.000 0.283 67 V C -0.964 175.175 176.094 0.074 0.000 1.023 67 V CA -0.514 61.834 62.300 0.079 0.000 0.857 67 V CB 0.939 32.800 31.823 0.062 0.000 0.985 67 V HN 0.273 8.492 8.190 0.049 0.000 0.443 68 S N 8.369 124.127 115.700 0.095 0.000 2.499 68 S HA 0.190 4.715 4.470 0.091 0.000 0.279 68 S C 0.044 174.688 174.600 0.073 0.000 1.219 68 S CA -0.311 57.954 58.200 0.108 0.000 1.062 68 S CB 1.455 64.765 63.200 0.183 0.000 0.978 68 S HN 0.754 9.032 8.310 0.112 0.099 0.489 69 G N 1.507 110.348 108.800 0.068 0.000 2.667 69 G HA2 -0.088 3.889 3.960 0.029 0.000 0.250 69 G HA3 -0.088 3.911 3.960 0.064 0.000 0.250 69 G C -0.680 174.199 174.900 -0.034 0.000 1.212 69 G CA -0.482 44.642 45.100 0.040 0.000 0.874 69 G HN 0.316 8.656 8.290 0.084 0.000 0.561 70 Q N 0.358 120.161 119.800 0.005 0.000 2.247 70 Q HA -0.184 4.150 4.340 -0.270 -0.157 0.288 70 Q C -0.466 175.497 176.000 -0.061 0.000 1.079 70 Q CA 1.222 57.013 55.803 -0.020 0.000 0.932 70 Q CB -0.063 28.850 28.738 0.292 0.000 1.133 70 Q HN 0.259 8.567 8.270 0.064 0.000 0.377 71 Y N 0.300 120.480 120.300 -0.201 0.000 2.630 71 Y HA 0.436 4.566 4.550 -0.700 0.000 0.337 71 Y C -1.314 174.046 175.900 -0.900 0.000 1.051 71 Y CA -3.647 54.094 58.100 -0.598 0.000 1.121 71 Y CB 2.268 40.420 38.460 -0.513 0.000 1.299 71 Y HN 0.260 7.957 8.280 -0.973 0.000 0.498 72 R N 0.532 120.546 120.500 -0.811 0.000 2.612 72 R HA 0.009 3.997 4.340 -0.746 -0.096 0.273 72 R C -0.690 175.477 176.300 -0.222 0.000 1.376 72 R CA -0.137 55.573 56.100 -0.650 0.000 1.171 72 R CB -0.676 29.188 30.300 -0.726 0.000 1.151 72 R HN 0.186 8.122 8.270 -0.809 -0.151 0.560 73 M N 5.666 125.302 119.600 0.060 0.000 2.227 73 M HA -0.102 4.660 4.480 0.470 0.000 0.349 73 M C -0.888 175.589 176.300 0.294 0.000 1.443 73 M CA -1.368 54.131 55.300 0.332 0.000 1.110 73 M CB 0.705 33.559 32.600 0.423 0.000 1.773 73 M HN 0.449 8.659 8.290 0.033 0.100 0.463 74 L N 8.456 129.915 121.223 0.393 0.000 2.418 74 L HA 0.270 4.710 4.340 -0.209 -0.225 0.274 74 L C -0.998 175.876 176.870 0.006 0.000 1.135 74 L CA -0.243 54.656 54.840 0.099 0.000 0.870 74 L CB 0.631 42.819 42.059 0.214 0.000 1.154 74 L HN 0.154 8.774 8.230 0.650 0.000 0.462 75 A N 7.090 129.761 122.820 -0.249 0.000 2.257 75 A HA 0.087 4.290 4.320 -0.196 0.000 0.290 75 A C -0.079 177.250 177.584 -0.426 0.000 1.201 75 A CA -1.178 50.638 52.037 -0.368 0.000 0.863 75 A CB 1.752 20.328 19.000 -0.708 0.000 1.256 75 A HN 0.725 8.522 8.150 -0.399 0.114 0.506 76 K N -0.984 119.064 120.400 -0.587 0.000 2.505 76 K HA -0.141 3.675 4.320 -0.841 0.000 0.192 76 K C -0.167 176.209 176.600 -0.373 0.000 1.025 76 K CA 1.788 57.631 56.287 -0.739 0.000 1.086 76 K CB -0.001 31.891 32.500 -1.013 0.000 0.840 76 K HN 0.403 8.333 8.250 -0.533 0.000 0.514 77 H N -6.699 112.226 119.070 -0.240 0.000 2.777 77 H HA 0.283 4.743 4.556 -0.161 0.000 0.244 77 H C -0.139 175.099 175.328 -0.150 0.000 1.185 77 H CA -1.327 54.619 56.048 -0.171 0.000 0.945 77 H CB -1.608 28.068 29.762 -0.144 0.000 1.994 77 H HN -0.455 7.209 8.280 -0.857 0.103 0.638 78 G N -0.726 107.907 108.800 -0.279 0.000 2.221 78 G HA2 -0.417 3.350 3.960 -0.322 0.000 0.265 78 G HA3 -0.417 3.453 3.960 -0.150 0.000 0.265 78 G C -1.069 173.581 174.900 -0.416 0.000 1.041 78 G CA 0.390 45.319 45.100 -0.284 0.000 0.807 78 G HN -0.413 7.689 8.290 -0.314 0.000 0.502 79 G N -2.701 105.764 108.800 -0.558 0.000 2.434 79 G HA2 0.207 4.040 3.960 -0.212 0.000 0.330 79 G HA3 0.207 3.983 3.960 -0.307 0.000 0.330 79 G C -2.088 172.503 174.900 -0.514 0.000 1.155 79 G CA -1.494 43.366 45.100 -0.401 0.000 0.917 79 G HN -0.738 7.100 8.290 -0.718 0.021 0.493 80 Y N -0.232 120.068 120.300 -0.000 0.000 2.555 80 Y HA 0.394 5.040 4.550 -0.046 -0.124 0.326 80 Y C -0.027 175.862 175.900 -0.019 0.000 0.984 80 Y CA -1.870 56.206 58.100 -0.039 0.000 1.298 80 Y CB 0.894 39.306 38.460 -0.080 0.000 1.094 80 Y HN 0.443 8.774 8.280 0.086 0.000 0.500 81 V N 2.882 122.865 119.914 0.115 0.000 2.470 81 V HA -0.082 4.323 4.120 0.194 -0.168 0.276 81 V C -0.021 176.132 176.094 0.099 0.000 1.040 81 V CA 0.231 62.612 62.300 0.135 0.000 1.008 81 V CB 0.284 32.169 31.823 0.104 0.000 0.990 81 V HN 0.956 9.110 8.190 0.085 0.086 0.477 82 W N 9.182 130.518 121.300 0.061 0.000 2.290 82 W HA 0.177 5.091 4.660 -0.001 -0.255 0.408 82 W C -1.838 174.655 176.519 -0.043 0.000 0.966 82 W CA 0.121 57.469 57.345 0.004 0.000 1.579 82 W CB -0.833 28.628 29.460 0.002 0.000 1.662 82 W HN 0.360 8.803 8.180 0.439 0.000 0.341 83 L N 1.869 123.093 121.223 0.002 0.000 2.354 83 L HA 0.470 4.843 4.340 0.056 0.000 0.269 83 L C -1.988 174.702 176.870 -0.300 0.000 1.005 83 L CA -1.536 53.272 54.840 -0.054 0.000 0.819 83 L CB 4.424 46.491 42.059 0.013 0.000 1.311 83 L HN -0.381 7.771 8.230 -0.130 0.000 0.423 84 E N 1.730 121.875 120.200 -0.092 0.000 2.214 84 E HA 0.340 4.526 4.350 -0.273 0.000 0.274 84 E C -1.406 175.232 176.600 0.063 0.000 0.977 84 E CA -0.939 55.416 56.400 -0.075 0.000 0.827 84 E CB 3.017 32.756 29.700 0.065 0.000 1.130 84 E HN 0.128 8.518 8.360 0.050 0.000 0.394 85 T N 6.128 120.717 114.554 0.058 0.000 2.971 85 T HA 0.530 5.139 4.350 0.113 -0.191 0.304 85 T C -2.143 172.659 174.700 0.170 0.000 1.038 85 T CA -0.490 61.690 62.100 0.134 0.000 1.007 85 T CB 2.859 71.828 68.868 0.168 0.000 1.055 85 T HN 0.326 8.564 8.240 -0.003 0.000 0.451 86 Q N 7.605 127.516 119.800 0.185 0.000 2.307 86 Q HA 0.526 5.086 4.340 0.151 -0.129 0.262 86 Q C -1.489 174.559 176.000 0.081 0.000 0.961 86 Q CA -1.605 54.301 55.803 0.172 0.000 0.882 86 Q CB 3.362 32.272 28.738 0.286 0.000 1.264 86 Q HN 0.737 9.074 8.270 0.112 0.000 0.446 87 G N 4.904 113.743 108.800 0.066 0.000 2.388 87 G HA2 0.687 4.831 3.960 0.021 0.000 0.330 87 G HA3 0.687 4.663 3.960 0.027 0.000 0.330 87 G C -2.421 172.508 174.900 0.048 0.000 1.142 87 G CA -1.235 43.887 45.100 0.038 0.000 0.908 87 G HN 1.030 9.366 8.290 0.075 0.000 0.473 88 T N 5.569 120.148 114.554 0.042 0.000 2.965 88 T HA 0.638 5.252 4.350 0.066 -0.225 0.306 88 T C -0.830 173.904 174.700 0.056 0.000 0.991 88 T CA -0.703 61.431 62.100 0.056 0.000 1.001 88 T CB 2.202 71.102 68.868 0.055 0.000 0.984 88 T HN 0.536 8.675 8.240 0.030 0.119 0.446 89 V N 8.858 128.815 119.914 0.072 0.000 2.427 89 V HA -0.025 4.223 4.120 0.008 -0.123 0.268 89 V C -0.582 175.565 176.094 0.088 0.000 1.046 89 V CA 0.813 63.137 62.300 0.040 0.000 0.970 89 V CB -0.163 31.662 31.823 0.003 0.000 1.001 89 V HN 0.961 9.098 8.190 0.090 0.107 0.476 90 I N 8.658 129.249 120.570 0.034 0.000 2.472 90 I HA 0.151 4.434 4.170 0.188 0.000 0.290 90 I C -1.751 174.388 176.117 0.037 0.000 1.016 90 I CA -1.627 59.729 61.300 0.094 0.000 1.348 90 I CB 2.797 40.830 38.000 0.054 0.000 1.417 90 I HN 0.512 8.719 8.210 -0.004 0.000 0.521 91 Y N 5.872 126.178 120.300 0.010 0.000 2.420 91 Y HA 0.149 4.826 4.550 0.010 -0.121 0.334 91 Y C -0.377 175.527 175.900 0.007 0.000 1.094 91 Y CA -1.272 56.833 58.100 0.009 0.000 1.126 91 Y CB 1.776 40.240 38.460 0.006 0.000 1.217 91 Y HN -0.049 8.449 8.280 0.364 0.000 0.462 92 N N 2.153 120.930 118.700 0.129 0.000 2.458 92 N HA 0.292 5.068 4.740 0.059 0.000 0.270 92 N C -1.259 174.304 175.510 0.089 0.000 1.102 92 N CA -2.082 51.014 53.050 0.077 0.000 0.967 92 N CB 1.845 40.355 38.487 0.039 0.000 1.078 92 N HN 0.747 9.070 8.380 0.100 0.116 0.471 93 P HA 0.160 4.612 4.420 0.052 0.000 0.245 93 P C -0.621 176.700 177.300 0.034 0.000 1.212 93 P CA 0.548 63.676 63.100 0.047 0.000 0.774 93 P CB 0.066 31.787 31.700 0.035 0.000 0.999 94 R N -0.693 119.827 120.500 0.033 0.000 2.072 94 R HA -0.043 4.309 4.340 0.020 0.000 0.214 94 R C 1.686 178.001 176.300 0.026 0.000 1.168 94 R CA 1.529 57.643 56.100 0.024 0.000 1.020 94 R CB 1.257 31.568 30.300 0.018 0.000 0.914 94 R HN -0.087 8.402 8.270 0.038 -0.196 0.449 95 N N -2.584 116.135 118.700 0.031 0.000 2.280 95 N HA 0.008 4.763 4.740 0.026 0.000 0.192 95 N C -0.916 174.624 175.510 0.049 0.000 1.109 95 N CA 0.302 53.371 53.050 0.032 0.000 0.855 95 N CB 1.213 39.715 38.487 0.025 0.000 0.974 95 N HN -0.153 8.649 8.380 0.033 -0.403 0.482 96 L N -2.910 118.354 121.223 0.069 0.000 3.634 96 L HA -0.393 4.196 4.340 0.133 -0.169 0.647 96 L C -1.546 175.420 176.870 0.160 0.000 1.199 96 L CA 0.743 55.648 54.840 0.108 0.000 1.027 96 L CB -2.647 39.451 42.059 0.065 0.000 1.511 96 L HN -0.365 7.843 8.230 0.062 0.060 0.855 97 Q N -1.819 118.090 119.800 0.182 0.000 2.522 97 Q HA 0.533 4.994 4.340 0.203 0.000 0.285 97 Q C -2.847 173.101 176.000 -0.087 0.000 0.982 97 Q CA -3.047 52.825 55.803 0.115 0.000 0.805 97 Q CB 1.322 30.082 28.738 0.036 0.000 1.457 97 Q HN -0.480 7.889 8.270 0.164 0.000 0.394 98 P HA -0.092 3.754 4.420 -1.141 -0.110 0.262 98 P C -1.260 175.876 177.300 -0.272 0.000 1.199 98 P CA 0.608 63.333 63.100 -0.625 0.000 0.763 98 P CB 0.106 31.518 31.700 -0.480 0.000 0.790 99 Q N 4.567 124.234 119.800 -0.221 0.000 1.994 99 Q HA 0.160 4.454 4.340 -0.075 0.000 0.197 99 Q C -0.579 175.376 176.000 -0.076 0.000 0.981 99 Q CA 1.172 56.916 55.803 -0.098 0.000 0.838 99 Q CB 2.206 30.915 28.738 -0.049 0.000 0.904 99 Q HN 0.879 8.868 8.270 -0.290 0.107 0.460 100 C N -4.786 114.476 119.300 -0.062 0.000 2.888 100 C HA 0.158 4.603 4.460 -0.025 0.000 0.308 100 C C -1.577 173.402 174.990 -0.018 0.000 1.213 100 C CA -1.026 57.975 59.018 -0.029 0.000 1.461 100 C CB 4.494 32.228 27.740 -0.010 0.000 1.934 100 C HN -0.724 7.467 8.230 -0.065 0.000 0.474 101 I N 1.908 122.485 120.570 0.011 0.000 2.325 101 I HA 0.062 4.357 4.170 0.013 -0.117 0.291 101 I C -0.790 175.347 176.117 0.034 0.000 1.019 101 I CA -0.229 61.087 61.300 0.026 0.000 1.302 101 I CB 0.617 38.643 38.000 0.044 0.000 1.401 101 I HN 1.037 9.153 8.210 0.026 0.109 0.485 102 M N 8.267 127.879 119.600 0.020 0.000 2.151 102 M HA 0.290 4.768 4.480 -0.004 0.000 0.349 102 M C -0.734 175.560 176.300 -0.009 0.000 1.284 102 M CA -0.184 55.118 55.300 0.003 0.000 1.173 102 M CB 0.319 32.921 32.600 0.004 0.000 1.469 102 M HN 1.044 9.234 8.290 0.022 0.114 0.439 103 C N 6.142 125.428 119.300 -0.023 0.000 2.255 103 C HA 0.508 5.156 4.460 -0.021 -0.201 0.326 103 C C -0.941 173.973 174.990 -0.125 0.000 1.258 103 C CA -1.593 57.402 59.018 -0.038 0.000 1.676 103 C CB -0.046 27.692 27.740 -0.004 0.000 2.314 103 C HN 1.156 9.378 8.230 -0.014 0.000 0.509 104 V N 7.620 127.446 119.914 -0.147 0.000 2.334 104 V HA 0.141 4.212 4.120 -0.308 -0.136 0.267 104 V C -1.230 174.589 176.094 -0.459 0.000 1.040 104 V CA -0.257 61.853 62.300 -0.316 0.000 0.866 104 V CB -0.155 31.465 31.823 -0.338 0.000 1.019 104 V HN 1.249 9.286 8.190 -0.082 0.103 0.468 105 N N 6.975 125.504 118.700 -0.285 0.000 2.499 105 N HA 0.285 5.129 4.740 -0.065 -0.143 0.281 105 N C -1.332 174.025 175.510 -0.255 0.000 1.098 105 N CA -1.008 51.985 53.050 -0.096 0.000 0.979 105 N CB 2.563 41.259 38.487 0.348 0.000 1.121 105 N HN 0.725 8.857 8.380 -0.235 0.106 0.466 106 Y N 3.693 124.050 120.300 0.094 0.000 2.334 106 Y HA 0.101 4.699 4.550 0.081 0.000 0.336 106 Y C -0.543 175.393 175.900 0.061 0.000 0.960 106 Y CA -1.258 56.883 58.100 0.068 0.000 1.164 106 Y CB 1.575 40.058 38.460 0.037 0.000 1.155 106 Y HN 1.177 9.417 8.280 0.118 0.111 0.478 107 V N 4.603 124.635 119.914 0.197 0.000 2.439 107 V HA -0.114 4.082 4.120 0.127 0.000 0.271 107 V C -0.987 175.181 176.094 0.123 0.000 1.040 107 V CA 1.506 63.888 62.300 0.137 0.000 1.002 107 V CB -0.856 31.030 31.823 0.106 0.000 1.000 107 V HN 0.081 8.387 8.190 0.194 0.000 0.477 108 L N 6.969 128.257 121.223 0.107 0.000 2.920 108 L HA 0.210 4.590 4.340 0.067 0.000 0.168 108 L C 0.307 177.217 176.870 0.066 0.000 1.141 108 L CA 0.335 55.222 54.840 0.078 0.000 0.859 108 L CB 1.191 43.291 42.059 0.068 0.000 1.398 108 L HN 0.423 8.723 8.230 0.115 0.000 0.517 109 S N -1.602 114.153 115.700 0.092 0.000 2.719 109 S HA 0.199 4.693 4.470 0.040 0.000 0.285 109 S C -1.236 173.434 174.600 0.118 0.000 1.137 109 S CA -0.169 58.081 58.200 0.084 0.000 1.012 109 S CB 1.140 64.387 63.200 0.078 0.000 1.134 109 S HN -0.588 7.798 8.310 0.125 0.000 0.544 110 E N 0.553 120.821 120.200 0.112 0.000 3.837 110 E HA 0.215 4.627 4.350 0.103 0.000 0.280 110 E C -0.747 175.965 176.600 0.186 0.000 1.282 110 E CA -0.827 55.645 56.400 0.120 0.000 1.431 110 E CB 0.583 30.333 29.700 0.084 0.000 1.509 110 E HN 0.116 8.524 8.360 0.080 0.000 0.728 111 I N -1.809 118.860 120.570 0.165 0.000 2.331 111 I HA 0.000 4.412 4.170 0.216 -0.112 0.292 111 I C 0.322 176.573 176.117 0.224 0.000 0.998 111 I CA -0.835 60.581 61.300 0.193 0.000 1.267 111 I CB 0.362 38.461 38.000 0.164 0.000 1.386 111 I HN 0.123 8.410 8.210 0.128 0.000 0.476 112 E N 0.000 120.382 120.200 0.304 0.000 2.725 112 E HA 0.000 4.508 4.350 0.264 0.000 0.291 112 E CA 0.000 56.591 56.400 0.319 0.000 0.976 112 E CB 0.000 29.980 29.700 0.467 0.000 0.812 112 E HN 0.000 8.419 8.360 0.330 0.139 0.440