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 2k2p_1_A DATA FIRST_RESID 22 DATA SEQUENCE AGLSFHVEDM TCGHCAGVIK GAIEKTVPGA AVHADPASRT VVVGGVSDAA DATA SEQUENCE HIAEIITAAG YTPE 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 22 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 22 A C 0.000 177.584 177.584 -0.000 0.000 1.274 22 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 22 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 23 G N -1.907 106.885 108.800 -0.013 0.000 2.782 23 G HA2 0.474 4.636 3.960 0.004 0.000 0.280 23 G HA3 0.474 4.425 3.960 -0.015 0.000 0.280 23 G C -1.332 173.537 174.900 -0.051 0.000 1.526 23 G CA 0.175 45.266 45.100 -0.015 0.000 1.083 23 G HN -0.062 8.214 8.290 -0.023 0.000 0.552 24 L N 3.968 125.154 121.223 -0.061 0.000 2.466 24 L HA 0.285 4.484 4.340 -0.235 0.000 0.257 24 L C -0.756 175.974 176.870 -0.234 0.000 1.189 24 L CA -0.015 54.703 54.840 -0.204 0.000 0.813 24 L CB 1.394 43.319 42.059 -0.225 0.000 1.118 24 L HN -0.044 8.182 8.230 -0.007 0.000 0.471 25 S N -0.937 114.495 115.700 -0.446 0.000 2.706 25 S HA 0.166 4.750 4.470 -0.119 -0.186 0.270 25 S C -1.412 172.959 174.600 -0.383 0.000 1.163 25 S CA -0.729 57.310 58.200 -0.268 0.000 1.042 25 S CB 1.747 64.868 63.200 -0.131 0.000 1.079 25 S HN -0.055 7.856 8.310 -0.665 0.000 0.474 26 F N 3.849 123.813 119.950 0.022 0.000 2.402 26 F HA 0.247 4.767 4.527 -0.012 0.000 0.355 26 F C -0.874 174.933 175.800 0.012 0.000 1.123 26 F CA -1.116 56.881 58.000 -0.006 0.000 1.021 26 F CB 2.334 41.315 39.000 -0.032 0.000 1.160 26 F HN 0.477 8.869 8.300 0.153 0.000 0.451 27 H N 2.878 122.030 119.070 0.137 0.000 3.109 27 H HA 0.317 5.094 4.556 0.073 -0.178 0.266 27 H C -0.073 175.316 175.328 0.101 0.000 1.334 27 H CA -1.531 54.569 56.048 0.087 0.000 1.456 27 H CB -1.151 28.639 29.762 0.046 0.000 1.587 27 H HN 0.612 8.942 8.280 0.082 0.000 0.500 28 V N 7.174 127.151 119.914 0.105 0.000 2.287 28 V HA -0.064 4.090 4.120 0.056 0.000 0.246 28 V C 0.604 176.771 176.094 0.121 0.000 1.165 28 V CA -0.075 62.278 62.300 0.088 0.000 1.088 28 V CB -1.226 30.639 31.823 0.069 0.000 1.242 28 V HN -0.073 8.192 8.190 0.125 0.000 0.497 29 E N 6.163 126.450 120.200 0.146 0.000 2.478 29 E HA -0.243 4.184 4.350 0.127 0.000 0.198 29 E C -0.150 176.514 176.600 0.105 0.000 1.046 29 E CA 1.861 58.344 56.400 0.138 0.000 0.870 29 E CB -0.506 29.293 29.700 0.165 0.000 0.818 29 E HN -0.141 8.305 8.360 0.143 0.000 0.527 30 D N -0.968 119.501 120.400 0.115 0.000 2.305 30 D HA -0.038 4.654 4.640 0.087 0.000 0.206 30 D C -0.607 175.777 176.300 0.140 0.000 0.974 30 D CA 0.594 54.662 54.000 0.114 0.000 0.871 30 D CB 0.737 41.604 40.800 0.112 0.000 0.947 30 D HN 0.004 8.388 8.370 0.126 0.062 0.516 31 M N 0.515 120.203 119.600 0.146 0.000 2.435 31 M HA -0.057 4.537 4.480 0.190 0.000 0.338 31 M C -1.472 174.874 176.300 0.077 0.000 1.628 31 M CA 1.084 56.454 55.300 0.116 0.000 1.215 31 M CB -0.144 32.470 32.600 0.024 0.000 1.905 31 M HN -0.763 7.450 8.290 0.136 0.158 0.457 32 T N 4.225 118.830 114.554 0.085 0.000 2.792 32 T HA 0.409 4.785 4.350 0.043 0.000 0.280 32 T C -0.714 174.011 174.700 0.042 0.000 0.990 32 T CA -1.312 60.823 62.100 0.058 0.000 0.960 32 T CB 1.610 70.516 68.868 0.063 0.000 0.939 32 T HN -0.042 8.271 8.240 0.121 0.000 0.439 33 C N 2.853 122.153 119.300 0.001 0.000 0.168 33 C HA -0.364 4.052 4.460 -0.073 0.000 0.017 33 C C 1.317 176.253 174.990 -0.089 0.000 0.171 33 C CA 0.055 59.035 59.018 -0.064 0.000 0.499 33 C CB 0.716 28.400 27.740 -0.093 0.000 3.212 33 C HN 0.722 8.954 8.230 0.004 0.000 1.118 34 G N -1.134 107.559 108.800 -0.178 0.000 2.625 34 G HA2 -0.188 3.723 3.960 -0.083 0.000 0.214 34 G HA3 -0.188 3.676 3.960 -0.161 0.000 0.214 34 G C 0.199 175.046 174.900 -0.088 0.000 1.132 34 G CA 1.109 46.125 45.100 -0.141 0.000 0.782 34 G HN 0.566 8.717 8.290 -0.231 0.000 0.538 35 H N 1.011 120.085 119.070 0.007 0.000 2.363 35 H HA -0.197 4.364 4.556 0.008 0.000 0.301 35 H C 2.326 177.669 175.328 0.025 0.000 1.074 35 H CA 2.372 58.429 56.048 0.015 0.000 1.354 35 H CB 0.231 30.008 29.762 0.023 0.000 1.397 35 H HN -0.714 7.325 8.280 -0.310 0.054 0.516 36 C N -1.432 117.956 119.300 0.146 0.000 2.485 36 C HA -0.076 4.501 4.460 0.196 0.000 0.278 36 C C 1.289 176.245 174.990 -0.057 0.000 1.356 36 C CA 2.645 61.739 59.018 0.126 0.000 1.747 36 C CB 0.577 28.428 27.740 0.186 0.000 2.001 36 C HN -0.509 7.795 8.230 0.124 0.000 0.501 37 A N -0.796 121.986 122.820 -0.062 0.000 1.968 37 A HA -0.107 4.100 4.320 -0.189 0.000 0.217 37 A C 1.229 178.754 177.584 -0.098 0.000 1.169 37 A CA 2.598 54.568 52.037 -0.111 0.000 0.638 37 A CB -0.811 18.154 19.000 -0.059 0.000 0.812 37 A HN 0.014 8.153 8.150 -0.019 0.000 0.446 38 G N -1.603 107.169 108.800 -0.045 0.000 2.418 38 G HA2 -0.291 3.644 3.960 -0.041 0.000 0.217 38 G HA3 -0.291 3.734 3.960 0.005 -0.063 0.217 38 G C 0.965 175.848 174.900 -0.028 0.000 1.158 38 G CA 1.930 47.015 45.100 -0.026 0.000 0.771 38 G HN -0.406 7.752 8.290 -0.018 0.121 0.545 39 V N 1.745 121.650 119.914 -0.015 0.000 2.515 39 V HA -0.385 3.743 4.120 0.012 0.000 0.250 39 V C 1.400 177.468 176.094 -0.042 0.000 1.058 39 V CA 2.494 64.796 62.300 0.004 0.000 1.064 39 V CB 0.036 31.905 31.823 0.077 0.000 0.675 39 V HN -0.860 7.330 8.190 0.000 0.000 0.461 40 I N 0.103 120.580 120.570 -0.154 0.000 2.202 40 I HA -0.582 3.488 4.170 -0.166 0.000 0.242 40 I C 1.628 177.686 176.117 -0.099 0.000 1.091 40 I CA 4.044 65.224 61.300 -0.200 0.000 1.368 40 I CB -0.491 37.292 38.000 -0.362 0.000 1.058 40 I HN -0.801 7.272 8.210 -0.199 0.018 0.410 41 K N -0.371 119.983 120.400 -0.078 0.000 2.032 41 K HA -0.439 3.865 4.320 -0.028 0.000 0.209 41 K C 2.766 179.350 176.600 -0.026 0.000 1.048 41 K CA 3.929 60.192 56.287 -0.041 0.000 0.927 41 K CB -0.408 32.065 32.500 -0.045 0.000 0.712 41 K HN -0.247 7.946 8.250 -0.095 0.000 0.441 42 G N -3.035 105.750 108.800 -0.024 0.000 2.422 42 G HA2 -0.193 3.762 3.960 -0.008 0.000 0.218 42 G HA3 -0.193 3.762 3.960 -0.007 0.000 0.218 42 G C 0.863 175.758 174.900 -0.008 0.000 1.140 42 G CA 1.637 46.730 45.100 -0.011 0.000 0.775 42 G HN -0.084 8.188 8.290 -0.031 0.000 0.545 43 A N 2.135 124.947 122.820 -0.014 0.000 1.858 43 A HA -0.323 3.993 4.320 -0.006 0.000 0.216 43 A C 1.764 179.338 177.584 -0.018 0.000 1.190 43 A CA 2.864 54.893 52.037 -0.014 0.000 0.617 43 A CB -0.310 18.680 19.000 -0.016 0.000 0.827 43 A HN -0.411 7.615 8.150 -0.022 0.111 0.443 44 I N -2.393 118.164 120.570 -0.021 0.000 2.286 44 I HA -0.560 3.599 4.170 -0.018 0.000 0.245 44 I C 1.822 177.950 176.117 0.018 0.000 1.104 44 I CA 4.260 65.556 61.300 -0.007 0.000 1.397 44 I CB -0.100 37.898 38.000 -0.003 0.000 1.072 44 I HN -0.548 7.645 8.210 -0.028 0.000 0.417 45 E N 0.399 120.607 120.200 0.013 0.000 2.110 45 E HA -0.375 3.992 4.350 0.028 0.000 0.193 45 E C 1.719 178.330 176.600 0.019 0.000 0.988 45 E CA 3.014 59.425 56.400 0.018 0.000 0.804 45 E CB -0.029 29.677 29.700 0.009 0.000 0.745 45 E HN -0.186 8.176 8.360 0.003 0.000 0.458 46 K N -2.645 117.763 120.400 0.013 0.000 2.116 46 K HA -0.139 4.190 4.320 0.014 0.000 0.203 46 K C 2.290 178.904 176.600 0.023 0.000 1.052 46 K CA 1.939 58.235 56.287 0.014 0.000 0.952 46 K CB -0.166 32.339 32.500 0.008 0.000 0.729 46 K HN -0.633 7.622 8.250 0.008 0.000 0.446 47 T N 0.299 114.869 114.554 0.026 0.000 2.812 47 T HA -0.185 4.189 4.350 0.040 0.000 0.264 47 T C 0.442 175.190 174.700 0.081 0.000 1.042 47 T CA 3.433 65.560 62.100 0.045 0.000 1.140 47 T CB 0.787 69.670 68.868 0.024 0.000 0.870 47 T HN -0.617 7.633 8.240 0.018 0.000 0.445 48 V N 2.601 122.561 119.914 0.077 0.000 2.289 48 V HA 0.382 4.550 4.120 0.080 0.000 0.272 48 V C -2.605 173.518 176.094 0.048 0.000 1.026 48 V CA -3.347 59.002 62.300 0.081 0.000 0.807 48 V CB 1.249 33.142 31.823 0.116 0.000 1.044 48 V HN -0.354 7.871 8.190 0.058 0.000 0.443 49 P HA -0.038 4.395 4.420 0.022 0.000 0.263 49 P C 0.213 177.526 177.300 0.021 0.000 1.247 49 P CA 0.761 63.875 63.100 0.023 0.000 0.876 49 P CB -0.848 30.863 31.700 0.017 0.000 0.928 50 G N 3.579 112.393 108.800 0.024 0.000 2.227 50 G HA2 -0.286 3.685 3.960 0.020 0.000 0.168 50 G HA3 -0.286 3.685 3.960 0.019 0.000 0.168 50 G C -1.461 173.458 174.900 0.031 0.000 1.006 50 G CA -0.264 44.849 45.100 0.023 0.000 0.684 50 G HN 0.114 8.419 8.290 0.025 0.000 0.489 51 A N 1.394 124.239 122.820 0.041 0.000 2.376 51 A HA 0.540 5.066 4.320 0.056 -0.172 0.298 51 A C -1.066 176.546 177.584 0.048 0.000 1.271 51 A CA -1.233 50.836 52.037 0.054 0.000 0.926 51 A CB 0.376 19.418 19.000 0.070 0.000 1.141 51 A HN -0.640 7.534 8.150 0.041 0.000 0.539 52 A N 7.275 130.124 122.820 0.048 0.000 2.544 52 A HA 0.146 4.489 4.320 0.038 0.000 0.301 52 A C -0.731 176.892 177.584 0.066 0.000 1.368 52 A CA -0.944 51.122 52.037 0.048 0.000 1.045 52 A CB -0.119 18.908 19.000 0.045 0.000 1.129 52 A HN 0.134 8.357 8.150 0.048 -0.043 0.540 53 V N 1.713 121.661 119.914 0.057 0.000 2.498 53 V HA 0.561 4.939 4.120 0.089 -0.205 0.279 53 V C -1.271 174.879 176.094 0.092 0.000 1.048 53 V CA -1.219 61.121 62.300 0.067 0.000 0.967 53 V CB 0.281 32.123 31.823 0.032 0.000 0.988 53 V HN -0.357 7.857 8.190 0.039 0.000 0.473 54 H N 6.908 125.986 119.070 0.013 0.000 3.108 54 H HA 0.249 4.803 4.556 -0.004 0.000 0.301 54 H C -1.407 173.923 175.328 0.002 0.000 1.139 54 H CA -0.922 55.128 56.048 0.003 0.000 1.552 54 H CB 3.107 32.871 29.762 0.004 0.000 1.663 54 H HN 0.363 8.745 8.280 0.170 0.000 0.517 55 A N 8.357 131.273 122.820 0.159 0.000 2.279 55 A HA 0.253 4.835 4.320 0.101 -0.202 0.306 55 A C -1.714 175.962 177.584 0.154 0.000 1.300 55 A CA -1.548 50.551 52.037 0.102 0.000 0.925 55 A CB 0.436 19.428 19.000 -0.014 0.000 1.152 55 A HN 0.354 8.538 8.150 0.056 0.000 0.544 56 D N 5.631 126.123 120.400 0.153 0.000 2.303 56 D HA 0.475 5.223 4.640 0.180 0.000 0.236 56 D C -0.827 175.508 176.300 0.058 0.000 1.068 56 D CA -3.224 50.856 54.000 0.133 0.000 0.830 56 D CB 3.294 44.132 40.800 0.063 0.000 1.109 56 D HN -0.189 8.246 8.370 0.108 0.000 0.496 57 P HA -0.038 4.396 4.420 0.023 0.000 0.217 57 P C -0.245 177.070 177.300 0.024 0.000 1.150 57 P CA 1.622 64.736 63.100 0.022 0.000 0.832 57 P CB 0.612 32.314 31.700 0.003 0.000 0.787 58 A N -3.780 119.053 122.820 0.021 0.000 1.930 58 A HA -0.022 4.306 4.320 0.014 0.000 0.215 58 A C 1.638 179.229 177.584 0.011 0.000 1.176 58 A CA 2.148 54.193 52.037 0.014 0.000 0.632 58 A CB -0.053 18.952 19.000 0.010 0.000 0.819 58 A HN -0.401 7.878 8.150 0.026 -0.113 0.445 59 S N -2.978 112.728 115.700 0.010 0.000 2.503 59 S HA -0.100 4.369 4.470 -0.003 0.000 0.217 59 S C 0.308 174.925 174.600 0.028 0.000 0.999 59 S CA 0.600 58.803 58.200 0.004 0.000 0.914 59 S CB 0.679 63.868 63.200 -0.019 0.000 0.782 59 S HN -0.397 8.187 8.310 0.014 -0.266 0.520 60 R N -3.263 117.262 120.500 0.042 0.000 3.651 60 R HA -0.381 4.057 4.340 0.056 -0.064 0.292 60 R C -1.830 174.524 176.300 0.090 0.000 1.161 60 R CA 1.121 57.261 56.100 0.066 0.000 0.787 60 R CB -3.114 27.236 30.300 0.084 0.000 1.249 60 R HN -0.203 7.952 8.270 0.034 0.135 0.476 61 T N -0.855 113.741 114.554 0.070 0.000 2.824 61 T HA 0.394 4.990 4.350 0.125 -0.171 0.282 61 T C -1.195 173.553 174.700 0.080 0.000 0.993 61 T CA -0.358 61.792 62.100 0.082 0.000 0.967 61 T CB 2.724 71.618 68.868 0.043 0.000 0.960 61 T HN -0.772 7.499 8.240 0.050 0.000 0.441 62 V N 8.695 128.680 119.914 0.119 0.000 2.311 62 V HA 0.248 4.631 4.120 0.110 -0.197 0.275 62 V C -0.987 175.207 176.094 0.165 0.000 1.022 62 V CA -0.969 61.413 62.300 0.136 0.000 0.830 62 V CB 0.185 32.086 31.823 0.129 0.000 1.012 62 V HN 0.724 9.008 8.190 0.156 0.000 0.452 63 V N 5.881 125.860 119.914 0.109 0.000 2.481 63 V HA 0.711 5.063 4.120 0.049 -0.203 0.286 63 V C -1.257 174.899 176.094 0.103 0.000 1.042 63 V CA -2.373 59.970 62.300 0.072 0.000 0.928 63 V CB 1.515 33.346 31.823 0.014 0.000 0.986 63 V HN 0.330 8.586 8.190 0.110 0.000 0.462 64 V N 0.222 120.196 119.914 0.099 0.000 2.419 64 V HA 0.809 5.142 4.120 0.092 -0.158 0.287 64 V C -0.543 175.592 176.094 0.068 0.000 1.017 64 V CA -2.830 59.532 62.300 0.103 0.000 0.844 64 V CB 1.660 33.576 31.823 0.155 0.000 1.011 64 V HN -0.056 8.177 8.190 0.072 0.000 0.429 65 G N 4.457 113.288 108.800 0.052 0.000 2.451 65 G HA2 0.445 4.420 3.960 0.025 0.000 0.303 65 G HA3 0.445 4.423 3.960 0.030 0.000 0.303 65 G C -0.295 174.625 174.900 0.034 0.000 1.166 65 G CA -1.646 43.475 45.100 0.034 0.000 0.884 65 G HN -0.051 8.214 8.290 0.057 0.060 0.514 66 G N 0.465 109.279 108.800 0.024 0.000 2.179 66 G HA2 -0.389 3.580 3.960 0.014 0.000 0.260 66 G HA3 -0.389 3.584 3.960 0.021 0.000 0.260 66 G C -0.787 174.127 174.900 0.023 0.000 0.977 66 G CA 0.400 45.513 45.100 0.021 0.000 0.641 66 G HN -0.175 8.126 8.290 0.018 0.000 0.533 67 V N -4.142 115.792 119.914 0.033 0.000 2.680 67 V HA 0.426 4.561 4.120 0.025 0.000 0.309 67 V C -1.670 174.446 176.094 0.038 0.000 1.052 67 V CA -2.178 60.146 62.300 0.039 0.000 0.908 67 V CB 2.743 34.609 31.823 0.071 0.000 1.001 67 V HN -0.861 7.285 8.190 0.035 0.066 0.431 68 S N 0.848 116.566 115.700 0.031 0.000 2.505 68 S HA 0.038 4.523 4.470 0.024 0.000 0.216 68 S C -0.173 174.457 174.600 0.050 0.000 1.018 68 S CA 0.752 58.970 58.200 0.029 0.000 0.911 68 S CB 0.670 63.879 63.200 0.015 0.000 0.818 68 S HN 0.173 8.497 8.310 0.023 0.000 0.497 69 D N 3.913 124.352 120.400 0.065 0.000 2.545 69 D HA 0.032 4.718 4.640 0.077 0.000 0.227 69 D C -0.260 176.141 176.300 0.168 0.000 1.150 69 D CA -0.219 53.839 54.000 0.096 0.000 1.046 69 D CB -1.287 39.549 40.800 0.060 0.000 1.098 69 D HN 0.062 8.463 8.370 0.053 0.000 0.502 70 A N 2.963 125.880 122.820 0.161 0.000 1.902 70 A HA -0.322 4.212 4.320 0.357 0.000 0.217 70 A C 1.110 178.847 177.584 0.255 0.000 1.181 70 A CA 3.343 55.532 52.037 0.253 0.000 0.623 70 A CB -0.226 18.876 19.000 0.169 0.000 0.818 70 A HN -0.138 8.043 8.150 0.114 0.037 0.443 71 A N -2.467 120.452 122.820 0.164 0.000 1.898 71 A HA -0.373 4.008 4.320 0.101 0.000 0.216 71 A C 1.257 178.897 177.584 0.094 0.000 1.181 71 A CA 2.589 54.694 52.037 0.114 0.000 0.620 71 A CB -1.131 17.923 19.000 0.090 0.000 0.819 71 A HN 0.279 8.514 8.150 0.142 0.000 0.442 72 H N -0.099 118.993 119.070 0.037 0.000 2.293 72 H HA -0.224 4.336 4.556 0.006 0.000 0.300 72 H C 2.274 177.600 175.328 -0.004 0.000 1.082 72 H CA 3.555 59.613 56.048 0.017 0.000 1.308 72 H CB 0.014 29.791 29.762 0.024 0.000 1.375 72 H HN -0.236 8.183 8.280 0.231 0.000 0.495 73 I N -1.811 118.806 120.570 0.078 0.000 2.208 73 I HA -0.509 3.634 4.170 -0.045 0.000 0.245 73 I C 1.974 177.944 176.117 -0.245 0.000 1.097 73 I CA 2.534 63.817 61.300 -0.027 0.000 1.363 73 I CB -1.485 36.605 38.000 0.149 0.000 1.051 73 I HN -0.236 8.103 8.210 0.214 0.000 0.413 74 A N -0.773 121.895 122.820 -0.254 0.000 1.940 74 A HA -0.352 3.558 4.320 -0.684 0.000 0.219 74 A C 2.391 179.834 177.584 -0.234 0.000 1.176 74 A CA 3.479 55.298 52.037 -0.363 0.000 0.631 74 A CB -0.943 17.962 19.000 -0.159 0.000 0.814 74 A HN -0.055 8.040 8.150 -0.071 0.012 0.446 75 E N -1.692 118.401 120.200 -0.178 0.000 2.077 75 E HA -0.305 3.975 4.350 -0.117 0.000 0.193 75 E C 2.556 179.055 176.600 -0.169 0.000 0.989 75 E CA 2.674 58.981 56.400 -0.156 0.000 0.800 75 E CB -0.356 29.249 29.700 -0.159 0.000 0.746 75 E HN -0.601 7.559 8.360 -0.160 0.104 0.452 76 I N -0.532 119.908 120.570 -0.216 0.000 2.163 76 I HA -0.438 3.643 4.170 -0.150 0.000 0.240 76 I C 2.112 178.157 176.117 -0.119 0.000 1.081 76 I CA 4.017 65.215 61.300 -0.170 0.000 1.353 76 I CB 0.018 37.913 38.000 -0.175 0.000 1.054 76 I HN -0.789 7.174 8.210 -0.261 0.091 0.407 77 I N -0.943 119.533 120.570 -0.157 0.000 2.546 77 I HA -0.420 3.711 4.170 -0.064 0.000 0.255 77 I C 1.301 177.395 176.117 -0.039 0.000 1.163 77 I CA 3.120 64.351 61.300 -0.116 0.000 1.457 77 I CB 0.176 38.038 38.000 -0.230 0.000 1.092 77 I HN -0.313 7.765 8.210 -0.219 0.000 0.434 78 T N 1.680 116.181 114.554 -0.087 0.000 2.985 78 T HA -0.124 4.497 4.350 -0.020 -0.283 0.266 78 T C 0.991 175.668 174.700 -0.038 0.000 1.076 78 T CA 2.992 65.061 62.100 -0.053 0.000 1.135 78 T CB -0.039 68.783 68.868 -0.076 0.000 0.890 78 T HN -0.440 7.715 8.240 -0.143 0.000 0.480 79 A N 0.026 122.818 122.820 -0.046 0.000 2.015 79 A HA -0.105 4.192 4.320 -0.038 0.000 0.219 79 A C 1.141 178.720 177.584 -0.009 0.000 1.163 79 A CA 2.208 54.224 52.037 -0.036 0.000 0.646 79 A CB -0.824 18.147 19.000 -0.048 0.000 0.806 79 A HN -0.515 7.506 8.150 -0.068 0.088 0.448 80 A N -3.592 119.247 122.820 0.032 0.000 2.206 80 A HA -0.021 4.341 4.320 0.070 0.000 0.211 80 A C -0.071 177.563 177.584 0.084 0.000 1.158 80 A CA 0.082 52.185 52.037 0.110 0.000 0.761 80 A CB 0.174 19.290 19.000 0.193 0.000 0.801 80 A HN -0.305 7.728 8.150 0.023 0.131 0.473 81 G N -3.584 105.207 108.800 -0.016 0.000 2.140 81 G HA2 -0.313 3.624 3.960 -0.127 0.000 0.211 81 G HA3 -0.313 3.499 3.960 -0.246 0.000 0.211 81 G C -0.946 173.741 174.900 -0.354 0.000 1.013 81 G CA -0.102 44.889 45.100 -0.183 0.000 0.705 81 G HN -0.446 7.645 8.290 0.007 0.203 0.508 82 Y N -1.617 118.652 120.300 -0.053 0.000 2.562 82 Y HA 0.205 4.733 4.550 -0.036 0.000 0.343 82 Y C -1.202 174.654 175.900 -0.073 0.000 1.025 82 Y CA -2.360 55.709 58.100 -0.052 0.000 1.082 82 Y CB 3.094 41.525 38.460 -0.049 0.000 1.264 82 Y HN -0.690 7.666 8.280 0.126 0.000 0.478 83 T N 0.678 115.286 114.554 0.090 0.000 2.723 83 T HA 0.240 4.581 4.350 -0.015 0.000 0.297 83 T C -1.154 173.533 174.700 -0.022 0.000 0.925 83 T CA -2.450 59.656 62.100 0.009 0.000 1.030 83 T CB -0.170 68.698 68.868 0.001 0.000 0.905 83 T HN 0.391 8.715 8.240 0.140 0.000 0.502 84 P HA 0.173 4.497 4.420 -0.160 0.000 0.244 84 P C -1.429 175.917 177.300 0.078 0.000 1.769 84 P CA -0.799 62.212 63.100 -0.148 0.000 1.102 84 P CB -0.380 31.062 31.700 -0.430 0.000 1.937 85 E N 0.000 120.208 120.200 0.014 0.000 2.725 85 E HA 0.000 4.319 4.350 -0.051 0.000 0.291 85 E CA 0.000 56.309 56.400 -0.151 0.000 0.976 85 E CB 0.000 29.319 29.700 -0.635 0.000 0.812 85 E HN 0.000 8.312 8.360 -0.034 0.027 0.440