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 2fce_1_A DATA FIRST_RESID 80 DATA SEQUENCE KAKTEDFVKA FQVFDKESTG KVSVGDLRYM LTGLGEKLTD AEVDELLKGV DATA SEQUENCE EVDSNGEIDY KKFIEDVLRQ 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 80 K HA 0.000 4.322 4.320 0.004 0.000 0.000 80 K C 0.000 176.604 176.600 0.006 0.000 0.000 80 K CA 0.000 56.292 56.287 0.008 0.000 0.000 80 K CB 0.000 32.511 32.500 0.019 0.000 0.000 81 A N 0.795 123.621 122.820 0.010 0.000 2.312 81 A HA 0.317 4.630 4.320 -0.012 0.000 0.328 81 A C -0.379 177.226 177.584 0.036 0.000 1.158 81 A CA -0.395 51.642 52.037 -0.000 0.000 0.821 81 A CB 0.827 19.803 19.000 -0.040 0.000 1.170 81 A HN 0.082 8.244 8.150 0.019 0.000 0.490 82 K N 0.314 120.734 120.400 0.035 0.000 2.168 82 K HA 0.158 4.521 4.320 0.070 0.000 0.239 82 K C 1.018 177.684 176.600 0.110 0.000 0.999 82 K CA -0.662 55.664 56.287 0.064 0.000 0.900 82 K CB 1.474 34.000 32.500 0.044 0.000 1.111 82 K HN 0.126 8.384 8.250 0.013 0.000 0.452 83 T N 3.244 117.876 114.554 0.129 0.000 2.778 83 T HA -0.422 4.090 4.350 0.270 0.000 0.269 83 T C 1.171 175.979 174.700 0.180 0.000 1.050 83 T CA 4.478 66.689 62.100 0.184 0.000 1.137 83 T CB -0.171 68.772 68.868 0.125 0.000 0.860 83 T HN 0.483 8.782 8.240 0.098 0.000 0.468 84 E N 0.003 120.271 120.200 0.112 0.000 2.130 84 E HA -0.418 3.993 4.350 0.102 0.000 0.196 84 E C 2.142 178.784 176.600 0.070 0.000 0.998 84 E CA 3.564 60.016 56.400 0.088 0.000 0.806 84 E CB -0.961 28.770 29.700 0.051 0.000 0.738 84 E HN 0.421 8.808 8.360 0.090 0.027 0.459 85 D N -0.422 119.995 120.400 0.028 0.000 2.097 85 D HA -0.234 4.359 4.640 -0.080 0.000 0.195 85 D C 2.502 178.750 176.300 -0.087 0.000 0.989 85 D CA 3.254 57.203 54.000 -0.084 0.000 0.827 85 D CB -0.178 40.510 40.800 -0.187 0.000 0.966 85 D HN -0.119 8.156 8.370 0.039 0.118 0.456 86 F N -0.546 119.452 119.950 0.081 0.000 2.187 86 F HA -0.140 4.461 4.527 0.123 0.000 0.295 86 F C 1.949 177.887 175.800 0.230 0.000 1.091 86 F CA 2.625 60.717 58.000 0.153 0.000 1.308 86 F CB 0.259 39.362 39.000 0.172 0.000 1.030 86 F HN -0.997 7.425 8.300 0.204 0.000 0.487 87 V N -0.292 119.857 119.914 0.392 0.000 2.261 87 V HA -0.703 3.696 4.120 0.466 0.000 0.246 87 V C 1.395 177.633 176.094 0.240 0.000 1.047 87 V CA 4.903 67.410 62.300 0.346 0.000 1.015 87 V CB -0.217 31.754 31.823 0.247 0.000 0.642 87 V HN 0.774 9.054 8.190 0.342 0.116 0.446 88 K N -1.355 119.131 120.400 0.143 0.000 2.152 88 K HA -0.411 3.954 4.320 0.075 0.000 0.206 88 K C 2.279 178.897 176.600 0.030 0.000 1.048 88 K CA 3.259 59.589 56.287 0.071 0.000 0.933 88 K CB -0.258 32.262 32.500 0.033 0.000 0.721 88 K HN -0.370 7.960 8.250 0.134 0.000 0.447 89 A N -0.205 122.614 122.820 -0.002 0.000 1.845 89 A HA -0.268 3.958 4.320 -0.156 0.000 0.215 89 A C 2.105 179.547 177.584 -0.236 0.000 1.195 89 A CA 2.977 54.909 52.037 -0.175 0.000 0.616 89 A CB -0.604 18.216 19.000 -0.300 0.000 0.832 89 A HN -0.787 7.281 8.150 0.051 0.112 0.443 90 F N -2.376 117.591 119.950 0.028 0.000 2.118 90 F HA -0.215 4.263 4.527 -0.081 0.000 0.293 90 F C 3.016 178.690 175.800 -0.211 0.000 1.102 90 F CA 2.923 60.844 58.000 -0.130 0.000 1.247 90 F CB -0.212 38.641 39.000 -0.245 0.000 1.017 90 F HN -0.807 7.580 8.300 0.145 0.000 0.475 91 Q N -2.045 117.726 119.800 -0.050 0.000 2.173 91 Q HA -0.335 4.046 4.340 -0.194 -0.158 0.208 91 Q C 1.731 177.748 176.000 0.028 0.000 0.989 91 Q CA 2.827 58.596 55.803 -0.056 0.000 0.872 91 Q CB -0.311 28.476 28.738 0.082 0.000 0.909 91 Q HN -0.445 7.863 8.270 0.063 0.000 0.420 92 V N -2.990 116.953 119.914 0.049 0.000 2.469 92 V HA -0.352 3.782 4.120 0.023 0.000 0.251 92 V C 1.248 177.375 176.094 0.054 0.000 1.064 92 V CA 2.564 64.888 62.300 0.040 0.000 1.066 92 V CB -0.190 31.651 31.823 0.029 0.000 0.667 92 V HN -0.766 7.440 8.190 0.047 0.012 0.461 93 F N -0.376 119.545 119.950 -0.048 0.000 2.134 93 F HA -0.302 4.208 4.527 -0.028 0.000 0.299 93 F C 0.240 176.022 175.800 -0.029 0.000 1.097 93 F CA 2.284 60.264 58.000 -0.033 0.000 1.264 93 F CB 0.669 39.659 39.000 -0.017 0.000 1.001 93 F HN -0.583 7.734 8.300 0.222 0.117 0.479 94 D N -0.051 120.438 120.400 0.149 0.000 2.479 94 D HA -0.125 4.585 4.640 0.116 0.000 0.253 94 D C 1.395 177.685 176.300 -0.017 0.000 1.278 94 D CA 0.842 54.885 54.000 0.072 0.000 1.145 94 D CB -1.557 39.280 40.800 0.061 0.000 1.118 94 D HN -0.560 7.825 8.370 0.167 0.086 0.513 95 K N 2.293 122.633 120.400 -0.100 0.000 2.057 95 K HA -0.211 4.062 4.320 -0.079 0.000 0.207 95 K C 1.034 177.611 176.600 -0.038 0.000 1.049 95 K CA 2.217 58.450 56.287 -0.090 0.000 0.931 95 K CB -0.129 32.283 32.500 -0.146 0.000 0.714 95 K HN 0.120 8.240 8.250 -0.183 0.021 0.440 96 E N -3.148 117.039 120.200 -0.022 0.000 2.403 96 E HA 0.105 4.453 4.350 -0.003 0.000 0.188 96 E C -1.140 175.475 176.600 0.026 0.000 1.056 96 E CA -1.085 55.316 56.400 0.002 0.000 0.892 96 E CB -1.347 28.356 29.700 0.004 0.000 1.049 96 E HN -0.197 8.146 8.360 -0.028 0.000 0.465 97 S N -1.473 114.249 115.700 0.036 0.000 3.336 97 S HA -0.290 4.226 4.470 0.078 0.000 0.362 97 S C 0.706 175.353 174.600 0.079 0.000 0.941 97 S CA 0.562 58.800 58.200 0.064 0.000 1.297 97 S CB -0.293 62.938 63.200 0.053 0.000 0.915 97 S HN -0.385 7.733 8.310 0.023 0.206 0.527 98 T N -0.979 113.630 114.554 0.092 0.000 3.031 98 T HA -0.056 4.337 4.350 0.072 0.000 0.254 98 T C 0.523 175.299 174.700 0.128 0.000 1.060 98 T CA -0.016 62.139 62.100 0.092 0.000 1.135 98 T CB 0.817 69.736 68.868 0.085 0.000 0.896 98 T HN -0.012 8.286 8.240 0.096 0.000 0.472 99 G N 0.744 109.666 108.800 0.203 0.000 2.159 99 G HA2 -0.274 4.006 3.960 0.534 0.000 0.227 99 G HA3 -0.274 3.802 3.960 0.193 0.000 0.227 99 G C -1.681 173.407 174.900 0.314 0.000 0.986 99 G CA -0.082 45.206 45.100 0.313 0.000 0.651 99 G HN -0.109 8.300 8.290 0.198 0.000 0.523 100 K N -1.269 119.281 120.400 0.250 0.000 2.435 100 K HA 0.820 5.371 4.320 0.194 -0.115 0.251 100 K C -1.620 175.089 176.600 0.182 0.000 0.954 100 K CA -1.086 55.316 56.287 0.191 0.000 0.820 100 K CB 4.039 36.600 32.500 0.101 0.000 1.292 100 K HN -0.884 7.450 8.250 0.208 0.042 0.436 101 V N -2.913 117.081 119.914 0.134 0.000 3.178 101 V HA 0.525 4.703 4.120 0.096 0.000 0.302 101 V C -2.299 173.810 176.094 0.024 0.000 1.262 101 V CA -2.276 60.071 62.300 0.078 0.000 1.030 101 V CB 4.249 36.104 31.823 0.054 0.000 1.074 101 V HN 0.694 8.952 8.190 0.112 0.000 0.438 102 S N 0.509 116.212 115.700 0.005 0.000 2.565 102 S HA 0.574 5.252 4.470 -0.012 -0.215 0.274 102 S C 1.370 175.951 174.600 -0.032 0.000 1.309 102 S CA -1.468 56.725 58.200 -0.013 0.000 1.043 102 S CB 1.432 64.629 63.200 -0.004 0.000 0.939 102 S HN 0.060 8.374 8.310 0.007 0.000 0.504 103 V N 5.001 124.886 119.914 -0.048 0.000 2.392 103 V HA -0.374 3.690 4.120 -0.093 0.000 0.249 103 V C 0.970 177.054 176.094 -0.017 0.000 1.059 103 V CA 3.368 65.628 62.300 -0.066 0.000 1.051 103 V CB 0.118 31.885 31.823 -0.093 0.000 0.658 103 V HN 0.240 8.401 8.190 -0.048 0.000 0.455 104 G N -3.382 105.415 108.800 -0.006 0.000 2.440 104 G HA2 -0.473 3.514 3.960 0.046 0.000 0.218 104 G HA3 -0.473 3.495 3.960 0.014 0.000 0.218 104 G C 0.713 175.642 174.900 0.049 0.000 1.154 104 G CA 2.175 47.291 45.100 0.027 0.000 0.767 104 G HN 0.343 8.616 8.290 -0.016 0.007 0.552 105 D N 1.729 122.125 120.400 -0.007 0.000 2.183 105 D HA -0.025 4.576 4.640 -0.065 0.000 0.205 105 D C 1.635 177.967 176.300 0.052 0.000 0.962 105 D CA 2.346 56.310 54.000 -0.060 0.000 0.849 105 D CB 0.528 41.201 40.800 -0.211 0.000 0.978 105 D HN -0.871 7.477 8.370 -0.025 0.007 0.488 106 L N 1.492 122.756 121.223 0.068 0.000 2.012 106 L HA -0.332 4.245 4.340 0.395 0.000 0.210 106 L C 1.605 178.672 176.870 0.328 0.000 1.073 106 L CA 3.145 58.101 54.840 0.193 0.000 0.748 106 L CB -0.092 41.950 42.059 -0.029 0.000 0.891 106 L HN 0.320 8.446 8.230 0.006 0.108 0.431 107 R N -2.642 117.975 120.500 0.196 0.000 2.148 107 R HA -0.364 4.128 4.340 0.254 0.000 0.227 107 R C 2.183 178.610 176.300 0.212 0.000 1.103 107 R CA 2.902 59.126 56.100 0.206 0.000 0.983 107 R CB -0.413 29.957 30.300 0.117 0.000 0.874 107 R HN -0.061 8.276 8.270 0.112 0.000 0.451 108 Y N 1.464 121.817 120.300 0.089 0.000 2.163 108 Y HA -0.311 4.267 4.550 0.046 0.000 0.288 108 Y C 2.119 178.045 175.900 0.043 0.000 1.136 108 Y CA 3.645 61.774 58.100 0.048 0.000 1.147 108 Y CB -0.050 38.413 38.460 0.006 0.000 0.987 108 Y HN -0.839 7.511 8.280 0.308 0.115 0.509 109 M N -1.825 117.928 119.600 0.255 0.000 2.117 109 M HA -0.466 4.039 4.480 0.042 0.000 0.262 109 M C 2.173 178.471 176.300 -0.003 0.000 1.065 109 M CA 3.907 59.219 55.300 0.020 0.000 1.114 109 M CB -0.019 32.421 32.600 -0.266 0.000 1.361 109 M HN -0.558 7.922 8.290 0.318 0.000 0.408 110 L N -0.491 120.875 121.223 0.238 0.000 2.042 110 L HA -0.378 4.186 4.340 0.373 0.000 0.210 110 L C 1.877 178.825 176.870 0.129 0.000 1.076 110 L CA 3.650 58.674 54.840 0.308 0.000 0.749 110 L CB -0.351 41.957 42.059 0.415 0.000 0.893 110 L HN -0.411 8.066 8.230 0.411 0.000 0.432 111 T N -1.298 113.280 114.554 0.040 0.000 2.833 111 T HA -0.247 4.374 4.350 -0.012 -0.278 0.269 111 T C 2.450 177.096 174.700 -0.090 0.000 1.054 111 T CA 3.728 65.794 62.100 -0.056 0.000 1.135 111 T CB -0.225 68.538 68.868 -0.175 0.000 0.869 111 T HN -0.463 7.808 8.240 0.055 0.002 0.466 112 G N 0.013 108.752 108.800 -0.103 0.000 2.777 112 G HA2 -0.016 3.889 3.960 -0.093 0.000 0.211 112 G HA3 -0.016 3.899 3.960 -0.076 0.000 0.211 112 G C -0.591 174.264 174.900 -0.075 0.000 1.149 112 G CA 0.552 45.600 45.100 -0.088 0.000 0.785 112 G HN -0.557 7.523 8.290 -0.089 0.157 0.536 113 L N 0.520 121.705 121.223 -0.062 0.000 2.628 113 L HA 0.184 4.437 4.340 -0.145 0.000 0.229 113 L C -0.057 176.757 176.870 -0.092 0.000 1.137 113 L CA -0.583 54.196 54.840 -0.103 0.000 0.909 113 L CB 0.777 42.795 42.059 -0.068 0.000 1.137 113 L HN -0.545 7.471 8.230 -0.024 0.199 0.470 114 G N -0.975 107.803 108.800 -0.037 0.000 2.173 114 G HA2 -0.326 3.619 3.960 -0.025 0.000 0.174 114 G HA3 -0.326 3.604 3.960 -0.051 0.000 0.174 114 G C -1.372 173.556 174.900 0.046 0.000 1.025 114 G CA -0.475 44.613 45.100 -0.020 0.000 0.706 114 G HN -0.652 7.553 8.290 -0.031 0.066 0.499 115 E N 0.741 120.980 120.200 0.066 0.000 2.129 115 E HA 0.223 4.637 4.350 0.107 0.000 0.268 115 E C -1.155 175.472 176.600 0.045 0.000 0.900 115 E CA -1.799 54.657 56.400 0.094 0.000 0.755 115 E CB 1.810 31.601 29.700 0.151 0.000 1.117 115 E HN -0.563 7.820 8.360 0.039 0.000 0.410 116 K N 5.727 126.150 120.400 0.037 0.000 3.122 116 K HA 0.224 4.550 4.320 0.010 0.000 0.193 116 K C -1.233 175.382 176.600 0.025 0.000 1.141 116 K CA -0.612 55.686 56.287 0.019 0.000 0.975 116 K CB -0.926 31.580 32.500 0.010 0.000 1.173 116 K HN 0.240 8.517 8.250 0.045 0.000 0.546 117 L N 0.605 121.850 121.223 0.037 0.000 2.357 117 L HA 0.122 4.482 4.340 0.034 0.000 0.273 117 L C -0.027 176.863 176.870 0.034 0.000 1.080 117 L CA -0.482 54.383 54.840 0.041 0.000 0.803 117 L CB 1.030 43.128 42.059 0.065 0.000 1.174 117 L HN -0.533 7.724 8.230 0.045 0.000 0.443 118 T N 1.001 115.573 114.554 0.030 0.000 2.855 118 T HA 0.164 4.526 4.350 0.020 0.000 0.281 118 T C 0.164 174.881 174.700 0.028 0.000 1.007 118 T CA -0.925 61.189 62.100 0.024 0.000 1.009 118 T CB 2.216 71.094 68.868 0.017 0.000 0.983 118 T HN -0.098 8.161 8.240 0.030 0.000 0.455 119 D N 6.522 126.936 120.400 0.024 0.000 2.254 119 D HA -0.451 4.205 4.640 0.027 0.000 0.201 119 D C 1.434 177.746 176.300 0.021 0.000 0.998 119 D CA 3.266 57.279 54.000 0.023 0.000 0.885 119 D CB 0.211 41.021 40.800 0.016 0.000 0.915 119 D HN 0.670 9.053 8.370 0.021 0.000 0.460 120 A N -1.175 121.657 122.820 0.019 0.000 1.858 120 A HA -0.290 4.038 4.320 0.013 0.000 0.216 120 A C 2.283 179.879 177.584 0.021 0.000 1.190 120 A CA 2.920 54.966 52.037 0.016 0.000 0.617 120 A CB -0.476 18.532 19.000 0.014 0.000 0.827 120 A HN 0.048 8.160 8.150 0.018 0.048 0.443 121 E N -1.323 118.892 120.200 0.026 0.000 2.076 121 E HA -0.190 4.177 4.350 0.027 0.000 0.190 121 E C 2.563 179.193 176.600 0.049 0.000 0.979 121 E CA 2.617 59.036 56.400 0.032 0.000 0.807 121 E CB 0.123 29.841 29.700 0.030 0.000 0.761 121 E HN -0.465 7.910 8.360 0.025 0.000 0.454 122 V N 0.193 120.142 119.914 0.059 0.000 2.407 122 V HA -0.469 3.733 4.120 0.137 0.000 0.248 122 V C 1.761 177.888 176.094 0.056 0.000 1.055 122 V CA 4.584 66.936 62.300 0.087 0.000 1.049 122 V CB -0.670 31.201 31.823 0.080 0.000 0.662 122 V HN 0.140 8.360 8.190 0.049 0.000 0.455 123 D N -0.814 119.605 120.400 0.031 0.000 2.144 123 D HA -0.291 4.349 4.640 -0.001 0.000 0.199 123 D C 1.930 178.240 176.300 0.016 0.000 0.984 123 D CA 3.849 57.856 54.000 0.012 0.000 0.834 123 D CB -0.019 40.786 40.800 0.009 0.000 0.955 123 D HN 0.107 8.367 8.370 0.030 0.128 0.465 124 E N -1.252 118.964 120.200 0.026 0.000 2.051 124 E HA -0.256 4.105 4.350 0.017 0.000 0.192 124 E C 2.915 179.539 176.600 0.040 0.000 0.991 124 E CA 2.605 59.020 56.400 0.026 0.000 0.799 124 E CB -0.446 29.269 29.700 0.026 0.000 0.748 124 E HN -0.682 7.598 8.360 0.029 0.097 0.449 125 L N 0.069 121.334 121.223 0.070 0.000 2.012 125 L HA -0.409 3.992 4.340 0.101 0.000 0.210 125 L C 2.369 179.301 176.870 0.103 0.000 1.073 125 L CA 3.033 57.946 54.840 0.123 0.000 0.748 125 L CB -0.185 42.005 42.059 0.219 0.000 0.891 125 L HN -0.255 8.018 8.230 0.072 0.000 0.431 126 L N -4.127 117.120 121.223 0.041 0.000 2.353 126 L HA -0.305 3.951 4.340 -0.140 0.000 0.220 126 L C 2.236 179.082 176.870 -0.039 0.000 1.133 126 L CA 1.929 56.730 54.840 -0.066 0.000 0.798 126 L CB -0.787 41.212 42.059 -0.100 0.000 0.922 126 L HN 0.280 8.542 8.230 0.053 0.000 0.445 127 K N -0.143 120.252 120.400 -0.008 0.000 2.360 127 K HA -0.236 4.075 4.320 -0.016 0.000 0.201 127 K C 1.062 177.656 176.600 -0.010 0.000 1.046 127 K CA 1.750 58.032 56.287 -0.009 0.000 0.940 127 K CB -0.402 32.100 32.500 0.002 0.000 0.748 127 K HN -0.393 7.681 8.250 0.009 0.181 0.465 128 G N -3.927 104.870 108.800 -0.004 0.000 2.944 128 G HA2 0.159 4.114 3.960 -0.008 0.000 0.220 128 G HA3 0.159 4.123 3.960 0.008 0.000 0.220 128 G C -0.973 173.918 174.900 -0.016 0.000 1.100 128 G CA -0.504 44.593 45.100 -0.004 0.000 0.780 128 G HN -0.598 7.639 8.290 0.006 0.056 0.539 129 V N 0.938 120.830 119.914 -0.037 0.000 2.637 129 V HA -0.108 3.986 4.120 -0.044 0.000 0.296 129 V C -0.570 175.483 176.094 -0.068 0.000 1.046 129 V CA 0.527 62.785 62.300 -0.070 0.000 1.066 129 V CB 1.324 33.046 31.823 -0.168 0.000 0.968 129 V HN -0.782 7.257 8.190 -0.042 0.126 0.483 130 E N 8.860 129.026 120.200 -0.058 0.000 2.035 130 E HA 0.212 4.535 4.350 -0.045 0.000 0.271 130 E C -1.021 175.546 176.600 -0.055 0.000 0.953 130 E CA -1.174 55.197 56.400 -0.048 0.000 0.777 130 E CB 0.570 30.249 29.700 -0.035 0.000 1.104 130 E HN 0.133 8.461 8.360 -0.053 0.000 0.408 131 V N 7.340 127.218 119.914 -0.059 0.000 2.953 131 V HA 0.001 4.084 4.120 -0.061 0.000 0.304 131 V C -0.377 175.695 176.094 -0.037 0.000 1.073 131 V CA -0.420 61.846 62.300 -0.056 0.000 1.064 131 V CB 1.030 32.815 31.823 -0.063 0.000 1.047 131 V HN 0.157 8.311 8.190 -0.059 0.000 0.478 132 D N 5.274 125.657 120.400 -0.030 0.000 2.529 132 D HA 0.190 4.818 4.640 -0.020 0.000 0.273 132 D C 1.350 177.640 176.300 -0.017 0.000 1.197 132 D CA -0.670 53.318 54.000 -0.020 0.000 1.070 132 D CB 1.480 42.272 40.800 -0.014 0.000 1.134 132 D HN -0.126 8.225 8.370 -0.031 0.000 0.590 133 S N -0.594 115.099 115.700 -0.012 0.000 2.603 133 S HA -0.128 4.335 4.470 -0.011 0.000 0.229 133 S C -0.137 174.459 174.600 -0.006 0.000 0.972 133 S CA 2.195 60.390 58.200 -0.009 0.000 0.935 133 S CB -0.062 63.134 63.200 -0.007 0.000 0.769 133 S HN 0.345 8.649 8.310 -0.010 0.000 0.536 134 N N -1.048 117.648 118.700 -0.005 0.000 2.250 134 N HA 0.064 4.804 4.740 -0.000 0.000 0.190 134 N C -0.295 175.214 175.510 -0.003 0.000 1.116 134 N CA -0.106 52.943 53.050 -0.001 0.000 0.881 134 N CB 0.666 39.155 38.487 0.004 0.000 1.006 134 N HN -0.539 7.754 8.380 -0.007 0.082 0.491 135 G N -0.987 107.807 108.800 -0.010 0.000 2.142 135 G HA2 -0.381 3.564 3.960 -0.025 0.000 0.225 135 G HA3 -0.381 3.572 3.960 -0.012 0.000 0.225 135 G C -1.862 173.029 174.900 -0.016 0.000 1.015 135 G CA 0.150 45.240 45.100 -0.016 0.000 0.716 135 G HN -0.588 7.584 8.290 -0.013 0.110 0.508 136 E N -1.815 118.377 120.200 -0.012 0.000 2.183 136 E HA 0.478 4.965 4.350 -0.001 -0.138 0.271 136 E C -1.245 175.342 176.600 -0.021 0.000 0.919 136 E CA -1.151 55.246 56.400 -0.005 0.000 0.781 136 E CB 2.328 32.036 29.700 0.014 0.000 1.140 136 E HN -0.519 7.834 8.360 -0.012 0.000 0.402 137 I N 1.704 122.258 120.570 -0.026 0.000 3.108 137 I HA 0.219 4.355 4.170 -0.056 0.000 0.312 137 I C -1.983 174.118 176.117 -0.027 0.000 1.095 137 I CA -1.657 59.611 61.300 -0.053 0.000 1.000 137 I CB 4.428 42.362 38.000 -0.110 0.000 1.229 137 I HN 0.852 8.945 8.210 -0.013 0.109 0.454 138 D N 1.725 122.089 120.400 -0.061 0.000 2.359 138 D HA 0.297 4.904 4.640 -0.056 0.000 0.230 138 D C 0.898 177.099 176.300 -0.165 0.000 1.118 138 D CA -1.214 52.721 54.000 -0.109 0.000 0.844 138 D CB 1.197 41.911 40.800 -0.144 0.000 1.059 138 D HN 0.275 8.599 8.370 -0.075 0.000 0.493 139 Y N 3.005 123.219 120.300 -0.143 0.000 2.333 139 Y HA -0.325 4.009 4.550 -0.359 0.000 0.290 139 Y C 0.891 176.668 175.900 -0.205 0.000 1.144 139 Y CA 2.177 60.095 58.100 -0.303 0.000 1.228 139 Y CB -0.464 37.729 38.460 -0.444 0.000 0.985 139 Y HN 0.275 8.665 8.280 0.185 0.000 0.542 140 K N -0.434 119.396 120.400 -0.950 0.000 2.155 140 K HA -0.276 3.857 4.320 -0.311 0.000 0.203 140 K C 2.443 178.884 176.600 -0.266 0.000 1.052 140 K CA 2.926 58.892 56.287 -0.535 0.000 0.948 140 K CB -0.344 31.772 32.500 -0.639 0.000 0.728 140 K HN -0.407 7.033 8.250 -1.498 -0.089 0.448 141 K N -0.758 119.505 120.400 -0.227 0.000 2.031 141 K HA -0.182 4.073 4.320 -0.109 0.000 0.205 141 K C 2.324 178.905 176.600 -0.031 0.000 1.049 141 K CA 2.466 58.689 56.287 -0.107 0.000 0.939 141 K CB -0.359 32.092 32.500 -0.081 0.000 0.717 141 K HN 0.039 8.446 8.250 -0.296 -0.334 0.438 142 F N 0.396 120.231 119.950 -0.192 0.000 2.325 142 F HA -0.226 4.218 4.527 -0.137 0.000 0.299 142 F C 1.667 177.347 175.800 -0.200 0.000 1.090 142 F CA 2.230 60.127 58.000 -0.171 0.000 1.392 142 F CB 0.269 39.166 39.000 -0.171 0.000 1.053 142 F HN -0.721 7.620 8.300 0.069 0.000 0.521 143 I N -1.605 118.787 120.570 -0.296 0.000 2.233 143 I HA -0.479 3.295 4.170 -0.661 0.000 0.243 143 I C 1.828 177.722 176.117 -0.373 0.000 1.093 143 I CA 2.274 63.298 61.300 -0.460 0.000 1.380 143 I CB -1.018 36.787 38.000 -0.324 0.000 1.067 143 I HN -0.653 7.433 8.210 -0.168 0.023 0.413 144 E N -1.030 119.033 120.200 -0.229 0.000 2.204 144 E HA -0.364 3.903 4.350 -0.137 0.000 0.195 144 E C 1.322 177.822 176.600 -0.167 0.000 0.990 144 E CA 3.226 59.531 56.400 -0.159 0.000 0.821 144 E CB -0.383 29.252 29.700 -0.108 0.000 0.750 144 E HN -0.432 7.811 8.360 -0.193 0.000 0.477 145 D N -3.370 116.909 120.400 -0.202 0.000 2.348 145 D HA -0.050 4.516 4.640 -0.124 0.000 0.211 145 D C 1.039 177.182 176.300 -0.262 0.000 0.998 145 D CA 1.659 55.552 54.000 -0.178 0.000 0.873 145 D CB 0.720 41.453 40.800 -0.112 0.000 0.925 145 D HN -0.626 7.485 8.370 -0.225 0.124 0.524 146 V N -0.701 118.971 119.914 -0.402 0.000 2.672 146 V HA -0.114 3.803 4.120 -0.338 0.000 0.242 146 V C 2.027 177.964 176.094 -0.262 0.000 1.059 146 V CA 2.413 64.468 62.300 -0.408 0.000 1.081 146 V CB 0.820 32.250 31.823 -0.654 0.000 0.752 146 V HN -0.385 7.353 8.190 -0.444 0.186 0.472 147 L N -0.597 120.465 121.223 -0.269 0.000 2.261 147 L HA -0.360 3.932 4.340 -0.079 0.000 0.216 147 L C 1.681 178.508 176.870 -0.072 0.000 1.114 147 L CA 2.808 57.568 54.840 -0.133 0.000 0.777 147 L CB -0.622 41.367 42.059 -0.117 0.000 0.910 147 L HN 0.496 8.407 8.230 -0.347 0.110 0.440 148 R N -3.313 117.132 120.500 -0.091 0.000 2.091 148 R HA -0.259 4.056 4.340 -0.041 0.000 0.238 148 R C 0.430 176.705 176.300 -0.041 0.000 1.136 148 R CA 1.989 58.055 56.100 -0.057 0.000 0.959 148 R CB 0.220 30.482 30.300 -0.065 0.000 0.856 148 R HN -0.171 7.971 8.270 -0.130 0.050 0.437 149 Q N 0.000 119.770 119.800 -0.050 0.000 2.315 149 Q HA 0.000 4.330 4.340 -0.017 0.000 0.214 149 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 149 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 149 Q HN 0.000 8.216 8.270 -0.077 0.008 0.481