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 2bjc_3_B DATA FIRST_RESID 101 DATA SEQUENCE MKPVTLYDVA EYAGVSVATV SRVVNQASHV SAKTREKVEA AMAELNYIPN DATA SEQUENCE RCAQQLAGKQ SL 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 101 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 101 M C 0.000 176.297 176.300 -0.005 0.000 1.140 101 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 101 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 102 K N 1.491 121.888 120.400 -0.006 0.000 2.436 102 K HA 0.143 4.462 4.320 -0.002 0.000 0.275 102 K C -1.795 174.809 176.600 0.006 0.000 0.999 102 K CA -0.701 55.584 56.287 -0.002 0.000 0.980 102 K CB -0.588 31.907 32.500 -0.009 0.000 0.919 102 K HN -0.031 8.213 8.250 -0.010 0.000 0.484 103 P HA 0.008 4.434 4.420 0.009 0.000 0.286 103 P C -0.733 176.592 177.300 0.043 0.000 1.293 103 P CA -0.723 62.387 63.100 0.016 0.000 0.770 103 P CB 0.650 32.353 31.700 0.005 0.000 1.206 104 V N -3.428 116.517 119.914 0.053 0.000 2.872 104 V HA -0.088 4.207 4.120 0.081 -0.125 0.307 104 V C 0.876 177.100 176.094 0.217 0.000 1.072 104 V CA 0.709 63.074 62.300 0.109 0.000 1.148 104 V CB -0.405 31.487 31.823 0.115 0.000 0.954 104 V HN 0.344 8.552 8.190 0.030 0.000 0.490 105 T N -2.385 112.332 114.554 0.272 0.000 2.754 105 T HA 0.470 5.179 4.350 0.599 0.000 0.296 105 T C 0.645 175.438 174.700 0.155 0.000 1.205 105 T CA -0.857 61.471 62.100 0.379 0.000 1.009 105 T CB 3.229 72.281 68.868 0.307 0.000 1.368 105 T HN -0.278 8.264 8.240 0.181 -0.193 0.509 106 L N -1.909 119.346 121.223 0.054 0.000 2.201 106 L HA -0.048 3.880 4.340 -0.687 0.000 0.212 106 L C 1.518 178.277 176.870 -0.184 0.000 1.105 106 L CA 3.038 57.693 54.840 -0.309 0.000 0.775 106 L CB -0.955 40.945 42.059 -0.264 0.000 0.913 106 L HN 0.335 8.719 8.230 0.256 0.000 0.440 107 Y N -1.913 118.357 120.300 -0.051 0.000 2.224 107 Y HA -0.483 4.051 4.550 -0.026 0.000 0.289 107 Y C 2.187 178.073 175.900 -0.024 0.000 1.146 107 Y CA 4.030 62.115 58.100 -0.025 0.000 1.182 107 Y CB -0.736 37.725 38.460 0.001 0.000 0.983 107 Y HN -0.125 8.290 8.280 0.276 0.030 0.524 108 D N -0.656 119.824 120.400 0.133 0.000 2.077 108 D HA -0.301 4.395 4.640 0.093 0.000 0.196 108 D C 2.199 178.506 176.300 0.012 0.000 0.986 108 D CA 4.030 58.066 54.000 0.061 0.000 0.829 108 D CB 0.144 40.959 40.800 0.025 0.000 0.983 108 D HN -0.458 7.897 8.370 0.156 0.109 0.453 109 V N -2.144 117.717 119.914 -0.088 0.000 2.626 109 V HA -0.196 3.898 4.120 -0.044 0.000 0.252 109 V C 1.279 177.364 176.094 -0.015 0.000 1.067 109 V CA 3.069 65.313 62.300 -0.093 0.000 1.081 109 V CB -0.935 30.745 31.823 -0.239 0.000 0.686 109 V HN -0.434 7.676 8.190 -0.134 0.000 0.468 110 A N 0.642 123.429 122.820 -0.055 0.000 1.968 110 A HA -0.266 4.026 4.320 -0.048 0.000 0.217 110 A C 1.667 179.268 177.584 0.028 0.000 1.169 110 A CA 3.373 55.386 52.037 -0.040 0.000 0.638 110 A CB -0.635 18.305 19.000 -0.099 0.000 0.812 110 A HN 0.353 8.241 8.150 -0.086 0.211 0.446 111 E N -0.182 120.062 120.200 0.073 0.000 2.072 111 E HA -0.233 4.159 4.350 0.070 0.000 0.190 111 E C 2.457 179.134 176.600 0.129 0.000 0.982 111 E CA 2.505 58.964 56.400 0.099 0.000 0.803 111 E CB -0.177 29.596 29.700 0.122 0.000 0.755 111 E HN -0.294 7.895 8.360 0.071 0.214 0.453 112 Y N 0.312 120.607 120.300 -0.008 0.000 2.089 112 Y HA -0.399 4.150 4.550 -0.002 0.000 0.282 112 Y C 1.829 177.720 175.900 -0.015 0.000 1.139 112 Y CA 3.009 61.104 58.100 -0.009 0.000 1.123 112 Y CB 0.109 38.562 38.460 -0.012 0.000 0.980 112 Y HN 0.035 8.297 8.280 0.264 0.176 0.493 113 A N -5.834 117.073 122.820 0.144 0.000 2.076 113 A HA -0.275 4.065 4.320 0.032 0.000 0.220 113 A C -0.371 177.214 177.584 0.001 0.000 1.160 113 A CA 1.118 53.183 52.037 0.047 0.000 0.653 113 A CB 0.409 19.431 19.000 0.037 0.000 0.801 113 A HN -0.002 8.155 8.150 0.209 0.119 0.455 114 G N -3.938 104.866 108.800 0.007 0.000 2.248 114 G HA2 -0.268 3.680 3.960 -0.019 0.000 0.252 114 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.252 114 G C -0.387 174.510 174.900 -0.007 0.000 1.085 114 G CA -0.002 45.094 45.100 -0.006 0.000 0.845 114 G HN -0.614 7.541 8.290 0.032 0.154 0.494 115 V N -7.997 111.914 119.914 -0.006 0.000 3.149 115 V HA 0.895 5.007 4.120 -0.014 0.000 0.310 115 V C -1.965 174.115 176.094 -0.024 0.000 1.353 115 V CA -2.530 59.760 62.300 -0.017 0.000 1.040 115 V CB 2.553 34.361 31.823 -0.024 0.000 1.136 115 V HN -0.121 7.960 8.190 0.001 0.109 0.477 116 S N -1.466 114.209 115.700 -0.041 0.000 2.766 116 S HA 0.395 4.835 4.470 -0.050 0.000 0.307 116 S C 1.100 175.630 174.600 -0.117 0.000 1.121 116 S CA -1.272 56.890 58.200 -0.062 0.000 0.980 116 S CB 2.652 65.824 63.200 -0.047 0.000 1.159 116 S HN -0.198 8.089 8.310 -0.038 0.000 0.546 117 V N -5.140 114.661 119.914 -0.188 0.000 2.970 117 V HA 0.187 4.139 4.120 -0.280 0.000 0.260 117 V C 1.510 177.498 176.094 -0.176 0.000 1.100 117 V CA 1.647 63.779 62.300 -0.279 0.000 1.122 117 V CB -1.041 30.462 31.823 -0.532 0.000 0.721 117 V HN 0.392 8.476 8.190 -0.178 0.000 0.483 118 A N -0.140 122.610 122.820 -0.116 0.000 1.929 118 A HA -0.201 4.076 4.320 -0.072 0.000 0.216 118 A C 1.688 179.240 177.584 -0.053 0.000 1.176 118 A CA 3.411 55.405 52.037 -0.070 0.000 0.628 118 A CB -0.494 18.480 19.000 -0.043 0.000 0.816 118 A HN -0.299 7.732 8.150 -0.109 0.054 0.444 119 T N 1.767 116.288 114.554 -0.056 0.000 2.770 119 T HA -0.307 4.032 4.350 -0.018 0.000 0.263 119 T C 1.951 176.620 174.700 -0.053 0.000 1.039 119 T CA 4.100 66.177 62.100 -0.039 0.000 1.142 119 T CB -0.326 68.520 68.868 -0.036 0.000 0.868 119 T HN -0.693 7.404 8.240 -0.066 0.104 0.435 120 V N 2.852 122.711 119.914 -0.090 0.000 2.343 120 V HA -0.503 3.557 4.120 -0.101 0.000 0.247 120 V C 1.912 177.951 176.094 -0.092 0.000 1.051 120 V CA 4.681 66.909 62.300 -0.120 0.000 1.036 120 V CB -1.098 30.601 31.823 -0.207 0.000 0.654 120 V HN -0.374 7.754 8.190 -0.104 0.000 0.451 121 S N -1.214 114.436 115.700 -0.084 0.000 2.419 121 S HA -0.361 4.097 4.470 -0.020 0.000 0.235 121 S C 2.078 176.665 174.600 -0.021 0.000 1.019 121 S CA 3.938 62.112 58.200 -0.043 0.000 0.982 121 S CB -0.344 62.827 63.200 -0.050 0.000 0.789 121 S HN 0.074 8.214 8.310 -0.106 0.106 0.490 122 R N 0.534 121.021 120.500 -0.023 0.000 2.062 122 R HA -0.244 4.089 4.340 -0.011 0.000 0.231 122 R C 2.128 178.430 176.300 0.004 0.000 1.136 122 R CA 2.348 58.445 56.100 -0.005 0.000 0.948 122 R CB -0.642 29.666 30.300 0.013 0.000 0.845 122 R HN -0.784 7.344 8.270 -0.033 0.122 0.430 123 V N -0.072 119.842 119.914 -0.001 0.000 2.343 123 V HA -0.337 3.872 4.120 0.015 -0.079 0.247 123 V C 2.440 178.549 176.094 0.025 0.000 1.051 123 V CA 3.694 65.999 62.300 0.009 0.000 1.036 123 V CB -0.740 31.081 31.823 -0.004 0.000 0.654 123 V HN -0.452 7.661 8.190 -0.014 0.068 0.451 124 V N -1.598 118.334 119.914 0.030 0.000 2.490 124 V HA -0.295 3.892 4.120 0.112 0.000 0.250 124 V C 0.706 176.831 176.094 0.051 0.000 1.061 124 V CA 3.222 65.568 62.300 0.078 0.000 1.064 124 V CB -0.771 31.120 31.823 0.114 0.000 0.670 124 V HN 0.651 8.728 8.190 0.004 0.116 0.461 125 N N -3.241 115.475 118.700 0.026 0.000 2.295 125 N HA 0.166 4.915 4.740 0.015 0.000 0.221 125 N C -1.123 174.392 175.510 0.009 0.000 1.129 125 N CA -0.086 52.971 53.050 0.012 0.000 0.836 125 N CB 0.565 39.049 38.487 -0.005 0.000 1.040 125 N HN -0.346 7.802 8.380 0.018 0.243 0.494 126 Q N -5.009 114.802 119.800 0.018 0.000 2.461 126 Q HA -0.408 3.988 4.340 0.022 -0.043 0.298 126 Q C -0.420 175.593 176.000 0.021 0.000 1.399 126 Q CA 0.497 56.312 55.803 0.019 0.000 0.778 126 Q CB -3.514 25.233 28.738 0.015 0.000 1.130 126 Q HN -0.104 7.978 8.270 0.025 0.203 0.407 127 A N 0.470 123.304 122.820 0.023 0.000 4.905 127 A HA -0.612 3.754 4.320 0.029 -0.029 0.366 127 A C 1.447 179.064 177.584 0.056 0.000 1.613 127 A CA 2.784 54.842 52.037 0.034 0.000 0.721 127 A CB -0.819 18.201 19.000 0.032 0.000 1.500 127 A HN -0.579 7.432 8.150 0.021 0.152 0.431 128 S N -2.901 112.842 115.700 0.072 0.000 1.906 128 S HA -0.288 4.243 4.470 0.102 0.000 0.229 128 S C 0.093 174.857 174.600 0.272 0.000 1.003 128 S CA 2.807 61.082 58.200 0.125 0.000 1.559 128 S CB -0.647 62.597 63.200 0.073 0.000 2.023 128 S HN 0.601 8.943 8.310 0.054 0.000 0.555 129 H N -0.190 118.877 119.070 -0.006 0.000 2.549 129 H HA 0.148 4.701 4.556 -0.006 0.000 0.253 129 H C -1.730 173.592 175.328 -0.010 0.000 1.170 129 H CA -0.308 55.735 56.048 -0.007 0.000 0.943 129 H CB 1.781 31.538 29.762 -0.008 0.000 1.849 129 H HN -0.192 8.049 8.280 0.182 0.148 0.603 130 V N 1.110 121.070 119.914 0.078 0.000 2.638 130 V HA 0.147 4.282 4.120 0.025 0.000 0.306 130 V C -0.907 175.195 176.094 0.013 0.000 1.052 130 V CA -1.426 60.894 62.300 0.033 0.000 0.885 130 V CB 2.951 34.791 31.823 0.027 0.000 0.999 130 V HN -0.442 7.728 8.190 0.082 0.069 0.424 131 S N 6.638 122.338 115.700 -0.001 0.000 2.568 131 S HA -0.008 4.456 4.470 -0.010 0.000 0.282 131 S C 1.133 175.733 174.600 0.000 0.000 1.338 131 S CA -0.017 58.180 58.200 -0.006 0.000 1.045 131 S CB 1.025 64.219 63.200 -0.010 0.000 0.873 131 S HN 0.178 8.486 8.310 -0.003 0.000 0.516 132 A N 4.472 127.292 122.820 0.000 0.000 1.892 132 A HA -0.311 4.013 4.320 0.007 0.000 0.218 132 A C 2.047 179.633 177.584 0.003 0.000 1.188 132 A CA 3.584 55.623 52.037 0.003 0.000 0.631 132 A CB -0.527 18.474 19.000 0.002 0.000 0.822 132 A HN 0.741 8.890 8.150 -0.003 0.000 0.447 133 K N -2.385 118.015 120.400 0.000 0.000 2.097 133 K HA -0.220 4.101 4.320 0.002 0.000 0.206 133 K C 2.288 178.889 176.600 0.001 0.000 1.049 133 K CA 2.720 59.007 56.287 -0.000 0.000 0.933 133 K CB -0.913 31.585 32.500 -0.003 0.000 0.717 133 K HN 0.165 8.414 8.250 -0.002 0.000 0.442 134 T N 2.061 116.614 114.554 -0.001 0.000 2.777 134 T HA -0.274 4.075 4.350 -0.003 0.000 0.266 134 T C 1.625 176.326 174.700 0.001 0.000 1.040 134 T CA 4.542 66.641 62.100 -0.002 0.000 1.141 134 T CB -0.710 68.155 68.868 -0.004 0.000 0.868 134 T HN -0.731 7.407 8.240 -0.002 0.100 0.444 135 R N 1.726 122.229 120.500 0.005 0.000 2.103 135 R HA -0.448 3.896 4.340 0.006 0.000 0.242 135 R C 1.869 178.175 176.300 0.011 0.000 1.142 135 R CA 3.615 59.720 56.100 0.008 0.000 0.960 135 R CB -0.546 29.761 30.300 0.012 0.000 0.858 135 R HN 0.493 8.766 8.270 0.005 0.000 0.439 136 E N -1.653 118.555 120.200 0.012 0.000 2.107 136 E HA -0.244 4.117 4.350 0.020 0.000 0.191 136 E C 2.109 178.721 176.600 0.020 0.000 0.982 136 E CA 2.680 59.090 56.400 0.016 0.000 0.809 136 E CB -0.302 29.406 29.700 0.014 0.000 0.756 136 E HN -0.455 7.901 8.360 0.009 0.010 0.459 137 K N 0.581 120.990 120.400 0.014 0.000 2.044 137 K HA -0.278 4.053 4.320 0.018 0.000 0.210 137 K C 2.633 179.250 176.600 0.030 0.000 1.049 137 K CA 3.400 59.697 56.287 0.017 0.000 0.927 137 K CB 0.205 32.708 32.500 0.005 0.000 0.713 137 K HN -0.107 7.954 8.250 0.009 0.194 0.443 138 V N -3.960 115.962 119.914 0.013 0.000 2.649 138 V HA 0.008 4.136 4.120 0.014 0.000 0.248 138 V C 1.796 177.891 176.094 0.002 0.000 1.054 138 V CA 2.486 64.784 62.300 -0.003 0.000 1.073 138 V CB -0.452 31.345 31.823 -0.044 0.000 0.699 138 V HN 0.070 8.248 8.190 0.006 0.016 0.463 139 E N 1.668 121.878 120.200 0.017 0.000 2.110 139 E HA -0.374 3.998 4.350 0.036 0.000 0.193 139 E C 2.149 178.777 176.600 0.046 0.000 0.988 139 E CA 3.673 60.093 56.400 0.033 0.000 0.804 139 E CB -0.327 29.393 29.700 0.033 0.000 0.745 139 E HN -0.138 8.232 8.360 0.016 0.000 0.458 140 A N -1.407 121.446 122.820 0.055 0.000 1.902 140 A HA -0.222 4.137 4.320 0.066 0.000 0.217 140 A C 1.745 179.400 177.584 0.117 0.000 1.181 140 A CA 3.061 55.146 52.037 0.079 0.000 0.623 140 A CB -0.890 18.157 19.000 0.078 0.000 0.818 140 A HN 0.264 8.440 8.150 0.047 0.002 0.443 141 A N -1.209 121.696 122.820 0.142 0.000 1.877 141 A HA -0.374 4.176 4.320 0.384 0.000 0.216 141 A C 1.816 179.367 177.584 -0.055 0.000 1.186 141 A CA 2.815 54.952 52.037 0.167 0.000 0.620 141 A CB -0.652 18.476 19.000 0.213 0.000 0.822 141 A HN -0.702 7.433 8.150 0.113 0.082 0.443 142 M N -1.630 117.961 119.600 -0.015 0.000 2.108 142 M HA -0.536 3.961 4.480 0.028 0.000 0.261 142 M C 2.456 178.789 176.300 0.055 0.000 1.066 142 M CA 4.277 59.600 55.300 0.039 0.000 1.107 142 M CB -0.134 32.533 32.600 0.112 0.000 1.356 142 M HN 0.381 8.490 8.290 0.002 0.182 0.406 143 A N -0.918 121.926 122.820 0.040 0.000 1.858 143 A HA -0.320 4.024 4.320 0.040 0.000 0.216 143 A C 1.906 179.495 177.584 0.008 0.000 1.190 143 A CA 2.853 54.910 52.037 0.034 0.000 0.617 143 A CB -0.877 18.149 19.000 0.043 0.000 0.827 143 A HN -0.069 8.001 8.150 0.044 0.106 0.443 144 E N -1.840 118.354 120.200 -0.010 0.000 2.038 144 E HA -0.300 4.059 4.350 0.015 0.000 0.195 144 E C 2.215 178.760 176.600 -0.090 0.000 1.000 144 E CA 2.280 58.661 56.400 -0.031 0.000 0.803 144 E CB 0.123 29.818 29.700 -0.008 0.000 0.750 144 E HN -0.601 7.763 8.360 0.007 0.000 0.448 145 L N -4.887 116.230 121.223 -0.176 0.000 2.313 145 L HA -0.069 4.189 4.340 -0.137 0.000 0.214 145 L C 0.337 177.183 176.870 -0.039 0.000 1.119 145 L CA 0.921 55.676 54.840 -0.141 0.000 0.809 145 L CB 0.407 42.344 42.059 -0.205 0.000 0.933 145 L HN -0.706 7.382 8.230 -0.237 0.000 0.449 146 N N -2.784 115.913 118.700 -0.006 0.000 2.825 146 N HA -0.400 4.371 4.740 0.023 -0.017 0.253 146 N C -1.493 174.043 175.510 0.043 0.000 1.097 146 N CA 0.527 53.586 53.050 0.016 0.000 0.673 146 N CB -1.326 37.158 38.487 -0.005 0.000 0.923 146 N HN -0.348 7.879 8.380 -0.013 0.145 0.561 147 Y N 1.697 121.970 120.300 -0.045 0.000 2.442 147 Y HA -0.158 4.372 4.550 -0.034 0.000 0.330 147 Y C -1.661 174.228 175.900 -0.019 0.000 1.129 147 Y CA 1.374 59.454 58.100 -0.033 0.000 1.365 147 Y CB 0.494 38.934 38.460 -0.033 0.000 1.233 147 Y HN 0.340 8.597 8.280 0.171 0.125 0.529 148 I N 7.314 127.405 120.570 -0.798 0.000 2.548 148 I HA 0.347 4.123 4.170 -0.657 0.000 0.287 148 I C -2.165 173.465 176.117 -0.813 0.000 1.103 148 I CA -3.334 57.551 61.300 -0.692 0.000 1.049 148 I CB 2.588 40.415 38.000 -0.290 0.000 1.232 148 I HN -0.044 7.806 8.210 -0.600 0.000 0.429 149 P HA 0.131 4.401 4.420 -0.249 0.000 0.277 149 P C -1.748 175.464 177.300 -0.147 0.000 1.271 149 P CA -1.062 61.843 63.100 -0.326 0.000 0.795 149 P CB 0.744 32.368 31.700 -0.127 0.000 1.101 150 N N 0.518 119.189 118.700 -0.049 0.000 2.417 150 N HA 0.127 4.839 4.740 -0.047 0.000 0.274 150 N C 0.569 176.071 175.510 -0.014 0.000 0.987 150 N CA -0.929 52.104 53.050 -0.028 0.000 0.912 150 N CB 2.234 40.720 38.487 -0.001 0.000 1.177 150 N HN 0.251 8.629 8.380 -0.004 0.000 0.490 151 R N 5.363 125.851 120.500 -0.020 0.000 2.159 151 R HA -0.269 4.201 4.340 -0.012 -0.137 0.237 151 R C 1.737 178.035 176.300 -0.003 0.000 1.131 151 R CA 3.011 59.103 56.100 -0.013 0.000 0.982 151 R CB -0.550 29.741 30.300 -0.016 0.000 0.868 151 R HN 0.609 8.862 8.270 -0.029 0.000 0.453 152 C N -1.085 118.215 119.300 -0.001 0.000 2.518 152 C HA -0.092 4.369 4.460 0.002 0.000 0.279 152 C C 1.878 176.874 174.990 0.010 0.000 1.279 152 C CA 2.671 61.691 59.018 0.004 0.000 1.703 152 C CB -1.756 25.986 27.740 0.004 0.000 2.072 152 C HN 0.238 8.430 8.230 -0.003 0.036 0.487 153 A N -0.702 122.128 122.820 0.017 0.000 1.948 153 A HA -0.319 4.017 4.320 0.027 0.000 0.220 153 A C 2.413 180.012 177.584 0.024 0.000 1.177 153 A CA 3.151 55.205 52.037 0.028 0.000 0.636 153 A CB -0.757 18.270 19.000 0.044 0.000 0.815 153 A HN 0.304 8.464 8.150 0.015 0.000 0.449 154 Q N -2.453 117.358 119.800 0.019 0.000 2.046 154 Q HA -0.386 3.966 4.340 0.020 0.000 0.200 154 Q C 3.072 179.077 176.000 0.008 0.000 0.975 154 Q CA 2.976 58.788 55.803 0.016 0.000 0.836 154 Q CB -0.120 28.625 28.738 0.012 0.000 0.896 154 Q HN -0.223 8.046 8.270 0.017 0.011 0.428 155 Q N -0.311 119.493 119.800 0.006 0.000 2.020 155 Q HA -0.278 4.062 4.340 0.001 0.000 0.202 155 Q C 2.718 178.720 176.000 0.004 0.000 0.982 155 Q CA 2.171 57.976 55.803 0.003 0.000 0.838 155 Q CB -0.526 28.213 28.738 0.002 0.000 0.899 155 Q HN -0.267 7.827 8.270 0.006 0.180 0.423 156 L N -1.103 120.125 121.223 0.007 0.000 1.955 156 L HA -0.343 4.000 4.340 0.006 0.000 0.213 156 L C 2.355 179.230 176.870 0.008 0.000 1.072 156 L CA 2.769 57.614 54.840 0.008 0.000 0.755 156 L CB -0.528 41.538 42.059 0.012 0.000 0.888 156 L HN 0.557 8.677 8.230 0.008 0.116 0.432 157 A N -2.104 120.722 122.820 0.011 0.000 2.024 157 A HA -0.215 4.110 4.320 0.009 0.000 0.220 157 A C 1.807 179.392 177.584 0.002 0.000 1.164 157 A CA 2.644 54.686 52.037 0.009 0.000 0.643 157 A CB -0.665 18.342 19.000 0.012 0.000 0.806 157 A HN -0.160 7.999 8.150 0.014 0.000 0.451 158 G N -4.859 103.942 108.800 0.001 0.000 2.813 158 G HA2 -0.096 3.928 3.960 -0.004 0.000 0.209 158 G HA3 -0.096 3.859 3.960 -0.008 0.000 0.209 158 G C -0.048 174.849 174.900 -0.005 0.000 1.150 158 G CA -0.068 45.029 45.100 -0.004 0.000 0.785 158 G HN -0.426 7.655 8.290 0.004 0.212 0.535 159 K N 0.802 121.201 120.400 -0.002 0.000 3.129 159 K HA 0.260 4.578 4.320 -0.003 0.000 0.224 159 K C -0.139 176.460 176.600 -0.001 0.000 1.249 159 K CA -1.113 55.173 56.287 -0.002 0.000 1.177 159 K CB -0.858 31.642 32.500 -0.000 0.000 1.393 159 K HN -0.456 7.589 8.250 0.000 0.206 0.459 160 Q N -0.144 119.654 119.800 -0.003 0.000 1.917 160 Q HA -0.247 4.093 4.340 -0.000 0.000 0.205 160 Q C 1.087 177.086 176.000 -0.002 0.000 0.988 160 Q CA 2.353 58.154 55.803 -0.003 0.000 0.851 160 Q CB 0.010 28.745 28.738 -0.005 0.000 0.916 160 Q HN -0.408 7.786 8.270 -0.005 0.072 0.424 161 S N -1.297 114.401 115.700 -0.004 0.000 2.660 161 S HA -0.034 4.435 4.470 -0.002 0.000 0.227 161 S C -0.592 174.006 174.600 -0.003 0.000 0.948 161 S CA 0.683 58.881 58.200 -0.003 0.000 0.948 161 S CB -0.287 62.910 63.200 -0.004 0.000 0.779 161 S HN 0.180 8.487 8.310 -0.006 0.000 0.487 162 L N 0.000 121.221 121.223 -0.003 0.000 0.000 162 L HA 0.000 4.339 4.340 -0.002 0.000 0.000 162 L CA 0.000 54.839 54.840 -0.002 0.000 0.000 162 L CB 0.000 42.057 42.059 -0.003 0.000 0.000 162 L HN 0.000 8.138 8.230 -0.003 0.090 0.000