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 2k1r_20_B DATA FIRST_RESID 74 DATA SEQUENCE MPKHEFSVDM TCGGCAEAVS RVLNKLGGVK YDIDLPNKKV CIESEHSMDT DATA SEQUENCE LLATLKKTGK TVSYLGLE 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 74 M HA 0.000 4.499 4.480 0.032 0.000 0.227 74 M C 0.000 176.317 176.300 0.029 0.000 1.140 74 M CA 0.000 55.323 55.300 0.038 0.000 0.988 74 M CB 0.000 32.612 32.600 0.021 0.000 1.302 75 P HA 0.057 4.445 4.420 -0.054 0.000 0.279 75 P C -1.359 175.887 177.300 -0.092 0.000 1.239 75 P CA -0.768 62.289 63.100 -0.072 0.000 0.789 75 P CB 0.846 32.457 31.700 -0.149 0.000 0.933 76 K N 2.254 122.605 120.400 -0.082 0.000 2.383 76 K HA 0.097 4.673 4.320 0.076 -0.210 0.286 76 K C -0.264 176.274 176.600 -0.102 0.000 1.051 76 K CA 0.043 56.317 56.287 -0.021 0.000 0.974 76 K CB 0.241 32.742 32.500 0.003 0.000 0.968 76 K HN 0.380 8.587 8.250 -0.073 0.000 0.475 77 H N 4.562 123.676 119.070 0.075 0.000 2.529 77 H HA 0.720 5.461 4.556 0.027 -0.169 0.348 77 H C -0.508 174.768 175.328 -0.087 0.000 1.152 77 H CA -1.386 54.660 56.048 -0.004 0.000 1.202 77 H CB 3.597 33.320 29.762 -0.064 0.000 1.562 77 H HN 0.840 9.289 8.280 0.282 0.000 0.515 78 E N 0.893 121.033 120.200 -0.100 0.000 2.151 78 E HA 0.382 4.755 4.350 0.038 0.000 0.275 78 E C -1.352 175.084 176.600 -0.274 0.000 0.936 78 E CA -0.911 55.420 56.400 -0.115 0.000 0.777 78 E CB 2.115 31.745 29.700 -0.117 0.000 1.108 78 E HN 0.546 8.739 8.360 -0.115 0.099 0.401 79 F N 4.017 124.052 119.950 0.142 0.000 2.563 79 F HA 0.630 5.375 4.527 0.144 -0.132 0.316 79 F C -1.097 174.737 175.800 0.056 0.000 1.076 79 F CA -1.450 56.622 58.000 0.119 0.000 0.921 79 F CB 4.347 43.409 39.000 0.104 0.000 1.209 79 F HN 0.797 9.275 8.300 0.297 0.000 0.462 80 S N -0.245 115.593 115.700 0.230 0.000 2.570 80 S HA 0.947 5.624 4.470 0.115 -0.137 0.286 80 S C -1.660 172.996 174.600 0.094 0.000 1.099 80 S CA -0.949 57.325 58.200 0.124 0.000 0.913 80 S CB 3.008 66.252 63.200 0.074 0.000 1.085 80 S HN 0.733 9.196 8.310 0.255 0.000 0.480 81 V N -3.227 116.722 119.914 0.058 0.000 3.165 81 V HA 0.607 4.904 4.120 0.032 -0.158 0.309 81 V C -1.526 174.582 176.094 0.022 0.000 1.267 81 V CA -3.444 58.875 62.300 0.032 0.000 1.067 81 V CB 3.190 35.021 31.823 0.014 0.000 1.082 81 V HN 0.669 8.891 8.190 0.054 0.000 0.451 82 D N -1.281 119.126 120.400 0.012 0.000 2.347 82 D HA -0.078 4.569 4.640 0.012 0.000 0.215 82 D C -0.104 176.201 176.300 0.009 0.000 0.976 82 D CA 2.400 56.406 54.000 0.010 0.000 0.884 82 D CB -0.136 40.667 40.800 0.004 0.000 0.915 82 D HN 0.309 8.683 8.370 0.007 0.000 0.526 83 M N -3.148 116.457 119.600 0.009 0.000 2.233 83 M HA 0.291 4.774 4.480 0.006 0.000 0.355 83 M C -1.350 174.958 176.300 0.013 0.000 1.191 83 M CA 0.274 55.579 55.300 0.009 0.000 1.101 83 M CB 1.657 34.260 32.600 0.005 0.000 1.592 83 M HN -0.718 7.512 8.290 0.010 0.066 0.461 84 T N 1.689 116.250 114.554 0.012 0.000 3.308 84 T HA 0.184 4.704 4.350 0.016 -0.160 0.270 84 T C -1.198 173.510 174.700 0.013 0.000 0.992 84 T CA 0.020 62.128 62.100 0.013 0.000 0.931 84 T CB -0.862 68.013 68.868 0.011 0.000 1.142 84 T HN 0.181 8.427 8.240 0.009 0.000 0.525 85 C N 0.304 119.612 119.300 0.014 0.000 2.686 85 C HA 0.291 4.759 4.460 0.013 0.000 0.318 85 C C 0.770 175.769 174.990 0.016 0.000 1.160 85 C CA -1.294 57.732 59.018 0.013 0.000 1.396 85 C CB 2.645 30.391 27.740 0.009 0.000 1.924 85 C HN -0.470 7.695 8.230 0.014 0.073 0.471 86 G N 4.017 112.828 108.800 0.017 0.000 2.511 86 G HA2 -0.123 3.853 3.960 0.026 0.000 0.217 86 G HA3 -0.123 3.849 3.960 0.020 0.000 0.217 86 G C 0.358 175.270 174.900 0.019 0.000 1.133 86 G CA 1.626 46.738 45.100 0.021 0.000 0.792 86 G HN 0.646 8.945 8.290 0.015 0.000 0.539 87 G N 1.161 109.969 108.800 0.013 0.000 2.404 87 G HA2 -0.147 3.820 3.960 0.012 0.000 0.214 87 G HA3 -0.147 3.818 3.960 0.008 0.000 0.214 87 G C 0.785 175.690 174.900 0.008 0.000 1.189 87 G CA 1.551 46.657 45.100 0.010 0.000 0.789 87 G HN -0.479 7.785 8.290 0.012 0.034 0.533 88 C N 2.222 121.525 119.300 0.005 0.000 2.413 88 C HA -0.472 3.985 4.460 -0.005 0.000 0.276 88 C C 1.548 176.538 174.990 0.001 0.000 1.248 88 C CA 4.858 63.876 59.018 -0.000 0.000 1.742 88 C CB -0.722 27.018 27.740 -0.001 0.000 2.017 88 C HN -0.599 7.635 8.230 0.006 0.000 0.481 89 A N -0.408 122.419 122.820 0.013 0.000 1.908 89 A HA -0.256 4.073 4.320 0.016 0.000 0.218 89 A C 1.866 179.471 177.584 0.035 0.000 1.181 89 A CA 3.339 55.391 52.037 0.026 0.000 0.627 89 A CB -0.810 18.215 19.000 0.042 0.000 0.818 89 A HN 0.109 8.269 8.150 0.016 0.000 0.445 90 E N -1.169 119.051 120.200 0.033 0.000 2.106 90 E HA -0.293 4.092 4.350 0.058 0.000 0.192 90 E C 2.093 178.706 176.600 0.022 0.000 0.984 90 E CA 2.409 58.831 56.400 0.037 0.000 0.806 90 E CB -0.423 29.294 29.700 0.029 0.000 0.750 90 E HN -0.540 7.836 8.360 0.027 0.000 0.458 91 A N -0.032 122.791 122.820 0.005 0.000 1.877 91 A HA -0.239 4.078 4.320 -0.006 0.000 0.216 91 A C 2.134 179.701 177.584 -0.029 0.000 1.186 91 A CA 3.259 55.291 52.037 -0.010 0.000 0.620 91 A CB -0.765 18.227 19.000 -0.014 0.000 0.822 91 A HN -0.059 8.095 8.150 0.006 0.000 0.443 92 V N -0.562 119.326 119.914 -0.044 0.000 2.287 92 V HA -0.585 3.468 4.120 -0.113 0.000 0.248 92 V C 2.047 178.070 176.094 -0.119 0.000 1.053 92 V CA 4.519 66.759 62.300 -0.099 0.000 1.027 92 V CB -0.274 31.478 31.823 -0.117 0.000 0.646 92 V HN 0.402 8.575 8.190 -0.029 0.000 0.447 93 S N -0.688 114.997 115.700 -0.025 0.000 2.382 93 S HA -0.326 4.187 4.470 0.073 0.000 0.228 93 S C 2.425 177.075 174.600 0.085 0.000 1.027 93 S CA 3.094 61.353 58.200 0.099 0.000 0.991 93 S CB -0.392 62.939 63.200 0.219 0.000 0.823 93 S HN 0.095 8.411 8.310 0.010 0.000 0.469 94 R N 0.747 121.269 120.500 0.037 0.000 2.090 94 R HA -0.286 4.078 4.340 0.040 0.000 0.228 94 R C 2.255 178.552 176.300 -0.005 0.000 1.110 94 R CA 3.046 59.160 56.100 0.023 0.000 0.973 94 R CB -0.042 30.266 30.300 0.013 0.000 0.869 94 R HN -0.150 8.137 8.270 0.027 0.000 0.440 95 V N -0.393 119.500 119.914 -0.036 0.000 2.453 95 V HA -0.310 3.781 4.120 -0.047 0.000 0.247 95 V C 2.403 178.451 176.094 -0.078 0.000 1.048 95 V CA 3.539 65.802 62.300 -0.061 0.000 1.049 95 V CB -0.184 31.591 31.823 -0.080 0.000 0.672 95 V HN 0.169 8.335 8.190 -0.040 0.000 0.457 96 L N -0.566 120.596 121.223 -0.103 0.000 2.141 96 L HA -0.365 3.901 4.340 -0.124 0.000 0.209 96 L C 1.776 178.650 176.870 0.008 0.000 1.094 96 L CA 3.014 57.792 54.840 -0.103 0.000 0.763 96 L CB -0.816 41.088 42.059 -0.258 0.000 0.908 96 L HN 0.433 8.589 8.230 -0.123 0.000 0.437 97 N N -1.465 117.265 118.700 0.050 0.000 2.430 97 N HA -0.308 4.492 4.740 0.099 0.000 0.186 97 N C 1.014 176.542 175.510 0.031 0.000 1.032 97 N CA 2.463 55.553 53.050 0.067 0.000 0.893 97 N CB -0.003 38.525 38.487 0.069 0.000 0.957 97 N HN -0.374 8.035 8.380 0.047 0.000 0.442 98 K N -1.644 118.755 120.400 -0.001 0.000 2.063 98 K HA -0.263 4.053 4.320 -0.007 0.000 0.208 98 K C 1.600 178.190 176.600 -0.017 0.000 1.048 98 K CA 1.964 58.241 56.287 -0.017 0.000 0.928 98 K CB -0.136 32.338 32.500 -0.043 0.000 0.713 98 K HN -0.680 7.406 8.250 -0.015 0.155 0.442 99 L N -2.779 118.426 121.223 -0.029 0.000 2.072 99 L HA -0.251 4.060 4.340 -0.049 0.000 0.205 99 L C 1.752 178.697 176.870 0.125 0.000 1.079 99 L CA 1.445 56.279 54.840 -0.009 0.000 0.752 99 L CB 0.402 42.398 42.059 -0.104 0.000 0.906 99 L HN -0.451 7.661 8.230 -0.034 0.097 0.436 100 G N -2.615 106.251 108.800 0.109 0.000 2.779 100 G HA2 -0.397 3.621 3.960 0.097 0.000 0.230 100 G HA3 -0.397 3.618 3.960 0.093 0.000 0.230 100 G C 0.389 175.366 174.900 0.128 0.000 1.243 100 G CA 0.740 45.906 45.100 0.109 0.000 0.769 100 G HN -0.206 8.077 8.290 0.086 0.058 0.516 101 G N 3.023 111.921 108.800 0.163 0.000 3.102 101 G HA2 0.120 4.123 3.960 0.071 0.000 0.264 101 G HA3 0.120 4.113 3.960 0.054 0.000 0.264 101 G C -2.081 172.917 174.900 0.165 0.000 0.788 101 G CA -0.252 44.916 45.100 0.114 0.000 2.029 101 G HN -0.164 8.173 8.290 0.226 0.089 0.608 102 V N -3.328 116.691 119.914 0.175 0.000 2.697 102 V HA 0.521 4.782 4.120 0.236 0.000 0.300 102 V C -2.118 174.121 176.094 0.243 0.000 1.115 102 V CA -2.385 60.067 62.300 0.255 0.000 0.912 102 V CB 2.244 34.255 31.823 0.315 0.000 1.024 102 V HN -0.409 7.818 8.190 0.144 0.049 0.431 103 K N 7.942 128.476 120.400 0.222 0.000 2.244 103 K HA 0.495 4.753 4.320 -0.102 0.000 0.260 103 K C -1.951 174.777 176.600 0.213 0.000 0.951 103 K CA -1.460 54.876 56.287 0.081 0.000 0.826 103 K CB 2.993 35.529 32.500 0.061 0.000 1.108 103 K HN 0.757 9.147 8.250 0.233 0.000 0.433 104 Y N -1.742 118.595 120.300 0.062 0.000 2.558 104 Y HA 0.891 5.717 4.550 0.087 -0.225 0.333 104 Y C -1.897 174.036 175.900 0.056 0.000 1.125 104 Y CA -2.630 55.512 58.100 0.071 0.000 1.039 104 Y CB 2.207 40.712 38.460 0.075 0.000 1.331 104 Y HN 0.175 8.191 8.280 -0.439 0.000 0.456 105 D N 0.919 121.449 120.400 0.215 0.000 2.252 105 D HA 0.359 5.062 4.640 0.106 0.000 0.245 105 D C -1.709 174.700 176.300 0.183 0.000 1.009 105 D CA -0.543 53.546 54.000 0.148 0.000 0.870 105 D CB 3.334 44.190 40.800 0.092 0.000 1.251 105 D HN 0.183 8.706 8.370 0.256 0.000 0.460 106 I N 0.673 121.329 120.570 0.143 0.000 2.465 106 I HA 0.387 4.784 4.170 0.124 -0.152 0.291 106 I C -1.215 174.950 176.117 0.079 0.000 1.014 106 I CA -1.252 60.120 61.300 0.121 0.000 1.093 106 I CB 2.658 40.734 38.000 0.126 0.000 1.267 106 I HN 0.188 8.467 8.210 0.114 0.000 0.431 107 D N 6.702 127.143 120.400 0.067 0.000 2.481 107 D HA 0.268 4.934 4.640 0.044 0.000 0.246 107 D C -0.604 175.721 176.300 0.041 0.000 1.109 107 D CA -1.294 52.735 54.000 0.049 0.000 0.845 107 D CB 2.339 43.165 40.800 0.044 0.000 1.160 107 D HN 0.342 8.756 8.370 0.074 0.000 0.534 108 L N 4.324 125.567 121.223 0.034 0.000 2.162 108 L HA 0.299 4.657 4.340 0.030 0.000 0.205 108 L C -0.328 176.555 176.870 0.023 0.000 1.086 108 L CA 2.038 56.895 54.840 0.028 0.000 0.778 108 L CB -2.851 39.223 42.059 0.025 0.000 0.928 108 L HN 0.532 8.782 8.230 0.033 0.000 0.446 109 P HA -0.193 4.236 4.420 0.014 0.000 0.215 109 P C 1.744 179.054 177.300 0.017 0.000 1.157 109 P CA 2.912 66.022 63.100 0.016 0.000 0.863 109 P CB -0.127 31.582 31.700 0.014 0.000 0.787 110 N N -3.356 115.356 118.700 0.019 0.000 2.446 110 N HA -0.152 4.597 4.740 0.015 0.000 0.179 110 N C -0.562 174.963 175.510 0.025 0.000 1.054 110 N CA 0.867 53.928 53.050 0.019 0.000 0.905 110 N CB 0.988 39.486 38.487 0.019 0.000 0.973 110 N HN -0.044 8.713 8.380 0.022 -0.365 0.448 111 K N -6.251 114.167 120.400 0.030 0.000 3.251 111 K HA -0.473 3.925 4.320 0.032 -0.059 0.282 111 K C -2.502 174.126 176.600 0.047 0.000 1.201 111 K CA 0.626 56.933 56.287 0.033 0.000 0.827 111 K CB -3.268 29.248 32.500 0.026 0.000 1.286 111 K HN -0.425 7.806 8.250 0.029 0.037 0.503 112 K N -0.497 119.936 120.400 0.056 0.000 2.221 112 K HA 0.710 5.240 4.320 0.093 -0.154 0.258 112 K C -2.055 174.604 176.600 0.099 0.000 0.944 112 K CA -1.469 54.865 56.287 0.079 0.000 0.823 112 K CB 3.776 36.312 32.500 0.061 0.000 1.113 112 K HN -0.551 7.728 8.250 0.049 0.000 0.431 113 V N 1.643 121.640 119.914 0.138 0.000 2.448 113 V HA 0.887 5.281 4.120 0.149 -0.184 0.295 113 V C -1.651 174.586 176.094 0.239 0.000 1.025 113 V CA -3.357 59.039 62.300 0.161 0.000 0.859 113 V CB 1.341 33.217 31.823 0.089 0.000 0.988 113 V HN 1.119 9.302 8.190 0.172 0.110 0.431 114 C N 7.459 126.893 119.300 0.225 0.000 2.258 114 C HA 0.492 5.253 4.460 0.227 -0.165 0.321 114 C C -0.057 175.097 174.990 0.273 0.000 1.168 114 C CA -0.895 58.255 59.018 0.220 0.000 1.531 114 C CB 0.206 28.030 27.740 0.140 0.000 2.095 114 C HN 0.402 8.758 8.230 0.209 0.000 0.449 115 I N 7.145 127.925 120.570 0.350 0.000 2.498 115 I HA 0.866 5.470 4.170 0.354 -0.222 0.301 115 I C -1.493 174.811 176.117 0.312 0.000 0.984 115 I CA -0.944 60.574 61.300 0.363 0.000 1.204 115 I CB 2.448 40.690 38.000 0.403 0.000 1.362 115 I HN 0.679 9.132 8.210 0.404 0.000 0.471 116 E N 4.881 125.233 120.200 0.252 0.000 2.293 116 E HA 0.549 5.071 4.350 0.287 0.000 0.270 116 E C -1.977 174.738 176.600 0.193 0.000 0.879 116 E CA -1.436 55.094 56.400 0.218 0.000 0.756 116 E CB 3.675 33.456 29.700 0.135 0.000 1.208 116 E HN 0.725 9.240 8.360 0.259 0.000 0.428 117 S N 1.892 117.701 115.700 0.182 0.000 2.550 117 S HA 0.264 4.809 4.470 0.126 0.000 0.270 117 S C 0.001 174.646 174.600 0.076 0.000 1.145 117 S CA -1.875 56.414 58.200 0.148 0.000 0.852 117 S CB 2.345 65.672 63.200 0.211 0.000 1.119 117 S HN 0.467 8.902 8.310 0.209 0.000 0.465 118 E N 2.898 123.076 120.200 -0.037 0.000 2.515 118 E HA -0.114 4.199 4.350 -0.061 0.000 0.201 118 E C 0.241 176.714 176.600 -0.212 0.000 1.071 118 E CA 1.146 57.459 56.400 -0.146 0.000 0.880 118 E CB -0.024 29.541 29.700 -0.226 0.000 0.828 118 E HN 0.199 8.535 8.360 -0.040 0.000 0.540 119 H N -0.319 118.777 119.070 0.043 0.000 2.544 119 H HA 0.171 4.738 4.556 0.017 0.000 0.342 119 H C -0.422 174.923 175.328 0.028 0.000 1.185 119 H CA -0.480 55.582 56.048 0.024 0.000 1.264 119 H CB 2.100 31.864 29.762 0.004 0.000 1.607 119 H HN -0.598 7.638 8.280 0.075 0.089 0.550 120 S N 0.488 116.276 115.700 0.147 0.000 2.593 120 S HA 0.155 4.673 4.470 0.080 0.000 0.269 120 S C 0.862 175.457 174.600 -0.007 0.000 1.334 120 S CA 0.124 58.363 58.200 0.065 0.000 1.015 120 S CB 1.022 64.243 63.200 0.036 0.000 0.912 120 S HN 0.366 8.776 8.310 0.168 0.000 0.541 121 M N 3.105 122.655 119.600 -0.084 0.000 2.149 121 M HA -0.335 3.997 4.480 -0.247 0.000 0.261 121 M C 0.803 177.011 176.300 -0.155 0.000 1.064 121 M CA 4.275 59.444 55.300 -0.219 0.000 1.102 121 M CB -0.273 32.096 32.600 -0.387 0.000 1.369 121 M HN 0.553 8.816 8.290 -0.044 0.000 0.408 122 D N -4.709 115.626 120.400 -0.108 0.000 2.224 122 D HA -0.215 4.366 4.640 -0.098 0.000 0.205 122 D C 1.965 178.203 176.300 -0.103 0.000 0.965 122 D CA 3.179 57.123 54.000 -0.092 0.000 0.852 122 D CB -1.033 39.731 40.800 -0.060 0.000 0.947 122 D HN 0.453 8.772 8.370 -0.084 0.000 0.494 123 T N 3.273 117.770 114.554 -0.095 0.000 2.777 123 T HA -0.210 4.067 4.350 -0.122 0.000 0.266 123 T C 1.851 176.444 174.700 -0.179 0.000 1.040 123 T CA 4.148 66.174 62.100 -0.123 0.000 1.141 123 T CB -0.200 68.611 68.868 -0.096 0.000 0.868 123 T HN -0.828 7.252 8.240 -0.069 0.119 0.444 124 L N 0.990 122.098 121.223 -0.190 0.000 1.994 124 L HA -0.376 3.804 4.340 -0.267 0.000 0.208 124 L C 1.930 178.571 176.870 -0.381 0.000 1.071 124 L CA 3.371 58.033 54.840 -0.297 0.000 0.745 124 L CB -0.537 41.318 42.059 -0.340 0.000 0.892 124 L HN -0.179 7.966 8.230 -0.143 0.000 0.431 125 L N -2.061 118.956 121.223 -0.344 0.000 2.012 125 L HA -0.492 3.628 4.340 -0.367 0.000 0.210 125 L C 2.012 178.768 176.870 -0.190 0.000 1.073 125 L CA 3.264 57.940 54.840 -0.274 0.000 0.748 125 L CB -0.656 41.315 42.059 -0.147 0.000 0.891 125 L HN 0.078 8.137 8.230 -0.284 0.000 0.431 126 A N -2.710 120.018 122.820 -0.153 0.000 1.933 126 A HA -0.322 3.939 4.320 -0.099 0.000 0.218 126 A C 2.065 179.569 177.584 -0.132 0.000 1.175 126 A CA 3.147 55.112 52.037 -0.120 0.000 0.628 126 A CB -0.776 18.164 19.000 -0.101 0.000 0.814 126 A HN -0.121 7.940 8.150 -0.149 0.000 0.444 127 T N 0.786 115.240 114.554 -0.167 0.000 2.770 127 T HA -0.255 4.013 4.350 -0.138 0.000 0.263 127 T C 2.326 176.925 174.700 -0.170 0.000 1.039 127 T CA 4.001 66.001 62.100 -0.167 0.000 1.142 127 T CB -0.070 68.683 68.868 -0.192 0.000 0.868 127 T HN -0.656 7.457 8.240 -0.190 0.014 0.435 128 L N 1.886 122.979 121.223 -0.217 0.000 2.042 128 L HA -0.366 3.852 4.340 -0.205 0.000 0.210 128 L C 2.399 179.182 176.870 -0.145 0.000 1.076 128 L CA 3.209 57.920 54.840 -0.213 0.000 0.749 128 L CB -0.474 41.403 42.059 -0.302 0.000 0.893 128 L HN 0.431 8.504 8.230 -0.262 0.000 0.432 129 K N -1.427 118.898 120.400 -0.126 0.000 2.218 129 K HA -0.327 3.950 4.320 -0.073 0.000 0.205 129 K C 2.509 179.066 176.600 -0.071 0.000 1.046 129 K CA 2.946 59.182 56.287 -0.085 0.000 0.933 129 K CB -0.411 32.045 32.500 -0.074 0.000 0.728 129 K HN -0.233 7.930 8.250 -0.146 0.000 0.454 130 K N -1.338 119.015 120.400 -0.078 0.000 2.074 130 K HA -0.257 4.030 4.320 -0.054 0.000 0.209 130 K C 2.418 178.984 176.600 -0.055 0.000 1.048 130 K CA 2.526 58.775 56.287 -0.064 0.000 0.926 130 K CB -0.181 32.277 32.500 -0.070 0.000 0.713 130 K HN -0.601 7.562 8.250 -0.095 0.030 0.444 131 T N -1.376 113.140 114.554 -0.064 0.000 3.139 131 T HA -0.155 4.166 4.350 -0.048 0.000 0.267 131 T C 0.171 174.847 174.700 -0.040 0.000 1.164 131 T CA 1.174 63.241 62.100 -0.054 0.000 1.075 131 T CB -0.524 68.303 68.868 -0.068 0.000 0.904 131 T HN -0.434 7.758 8.240 -0.080 0.000 0.540 132 G N -0.120 108.658 108.800 -0.037 0.000 2.212 132 G HA2 -0.388 3.557 3.960 -0.025 0.000 0.255 132 G HA3 -0.388 3.558 3.960 -0.023 0.000 0.255 132 G C -0.939 173.947 174.900 -0.024 0.000 1.062 132 G CA 0.289 45.373 45.100 -0.027 0.000 0.815 132 G HN -0.575 7.583 8.290 -0.041 0.107 0.497 133 K N -0.996 119.387 120.400 -0.028 0.000 2.422 133 K HA 0.357 4.796 4.320 -0.014 -0.127 0.251 133 K C -0.312 176.277 176.600 -0.018 0.000 0.933 133 K CA -1.638 54.637 56.287 -0.021 0.000 0.798 133 K CB 2.605 35.092 32.500 -0.022 0.000 1.238 133 K HN -0.618 7.610 8.250 -0.036 0.000 0.428 134 T N 7.270 121.820 114.554 -0.007 0.000 2.775 134 T HA -0.131 4.217 4.350 -0.002 0.000 0.281 134 T C -0.792 173.916 174.700 0.012 0.000 0.908 134 T CA 1.161 63.262 62.100 0.001 0.000 1.123 134 T CB -0.081 68.791 68.868 0.006 0.000 0.879 134 T HN 0.534 9.195 8.240 -0.004 -0.424 0.547 135 V N 8.026 127.947 119.914 0.012 0.000 2.483 135 V HA 0.443 4.748 4.120 0.044 -0.158 0.295 135 V C -1.282 174.861 176.094 0.082 0.000 1.035 135 V CA -2.189 60.130 62.300 0.033 0.000 0.896 135 V CB 1.471 33.283 31.823 -0.017 0.000 0.986 135 V HN 0.169 8.360 8.190 0.001 0.000 0.447 136 S N 8.197 123.981 115.700 0.140 0.000 2.541 136 S HA 0.385 4.974 4.470 0.197 0.000 0.280 136 S C -2.085 172.703 174.600 0.314 0.000 1.112 136 S CA -1.043 57.271 58.200 0.190 0.000 0.925 136 S CB 3.121 66.388 63.200 0.112 0.000 1.067 136 S HN 0.358 8.751 8.310 0.138 0.000 0.479 137 Y N 6.625 127.038 120.300 0.188 0.000 2.346 137 Y HA -0.048 4.608 4.550 -0.019 -0.117 0.330 137 Y C -0.587 175.288 175.900 -0.042 0.000 1.178 137 Y CA 0.312 58.439 58.100 0.045 0.000 1.331 137 Y CB 0.642 39.116 38.460 0.023 0.000 1.253 137 Y HN 0.444 8.971 8.280 0.412 0.000 0.529 138 L N 3.269 124.157 121.223 -0.558 0.000 2.625 138 L HA 0.350 4.373 4.340 -0.527 0.000 0.295 138 L C -2.049 174.506 176.870 -0.525 0.000 1.368 138 L CA -0.680 53.868 54.840 -0.487 0.000 0.685 138 L CB 0.197 42.141 42.059 -0.192 0.000 1.012 138 L HN 0.751 8.630 8.230 -0.584 0.000 0.523 139 G N -1.961 106.329 108.800 -0.850 0.000 2.282 139 G HA2 -0.055 3.686 3.960 -0.365 0.000 0.274 139 G HA3 -0.055 3.928 3.960 -0.289 -0.196 0.274 139 G C -2.864 171.865 174.900 -0.286 0.000 1.718 139 G CA -0.059 44.767 45.100 -0.455 0.000 0.927 139 G HN -0.745 6.540 8.290 -1.675 0.000 0.733 140 L N 1.815 122.959 121.223 -0.131 0.000 2.334 140 L HA 0.780 5.213 4.340 -0.066 -0.133 0.273 140 L C -1.162 175.661 176.870 -0.080 0.000 1.013 140 L CA -2.284 52.523 54.840 -0.055 0.000 0.816 140 L CB 3.523 45.589 42.059 0.010 0.000 1.278 140 L HN -0.079 8.060 8.230 -0.152 0.000 0.431 141 E N 0.000 120.145 120.200 -0.091 0.000 0.000 141 E HA 0.000 4.318 4.350 -0.054 0.000 0.000 141 E CA 0.000 56.361 56.400 -0.064 0.000 0.000 141 E CB 0.000 29.666 29.700 -0.057 0.000 0.000 141 E HN 0.000 8.279 8.360 -0.135 0.000 0.000