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 1sxe_1_A DATA FIRST_RESID 105 DATA SEQUENCE GSHMEEKHMP PPNMTTNERR VIVPADPTLW STDHVRQWLE WAVKEYGLPD DATA SEQUENCE VNILLFQNID GKELCKMTKD DFQRLTPSYN ADILLSHLHY LRETPLP 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 105 G HA2 0.000 nan 3.960 nan 0.000 0.244 105 G HA3 0.000 3.984 3.960 0.040 0.000 0.244 105 G C 0.000 174.945 174.900 0.075 0.000 0.946 105 G CA 0.000 45.129 45.100 0.048 0.000 0.502 106 S N 3.583 119.339 115.700 0.093 0.000 2.718 106 S HA 0.238 4.785 4.470 0.129 0.000 0.294 106 S C -1.186 173.511 174.600 0.162 0.000 1.157 106 S CA -0.100 58.169 58.200 0.115 0.000 1.121 106 S CB 0.326 63.572 63.200 0.076 0.000 1.015 106 S HN -0.141 8.220 8.310 0.085 0.000 0.479 107 H N 5.810 124.916 119.070 0.059 0.000 2.806 107 H HA 0.160 4.729 4.556 0.022 0.000 0.367 107 H C -0.462 174.869 175.328 0.005 0.000 1.136 107 H CA 0.348 56.413 56.048 0.028 0.000 1.178 107 H CB 2.011 31.782 29.762 0.016 0.000 1.718 107 H HN 0.210 8.623 8.280 0.222 0.000 0.540 108 M N 5.275 124.551 119.600 -0.540 0.000 2.298 108 M HA -0.248 3.997 4.480 -0.391 0.000 0.196 108 M C -0.295 175.853 176.300 -0.252 0.000 0.531 108 M CA 0.098 55.172 55.300 -0.376 0.000 0.459 108 M CB -0.267 32.175 32.600 -0.264 0.000 1.279 108 M HN 0.582 8.370 8.290 -0.836 0.000 0.915 109 E N 1.814 121.939 120.200 -0.125 0.000 2.160 109 E HA -0.378 4.096 4.350 0.207 0.000 0.195 109 E C 0.681 177.273 176.600 -0.014 0.000 0.991 109 E CA 2.510 58.930 56.400 0.034 0.000 0.810 109 E CB -0.166 29.573 29.700 0.065 0.000 0.742 109 E HN 0.545 8.826 8.360 -0.131 0.000 0.466 110 E N -4.439 115.711 120.200 -0.084 0.000 2.418 110 E HA -0.158 4.177 4.350 -0.025 0.000 0.197 110 E C 1.837 178.379 176.600 -0.097 0.000 1.026 110 E CA 1.550 57.911 56.400 -0.066 0.000 0.862 110 E CB -0.974 28.687 29.700 -0.065 0.000 0.799 110 E HN 0.341 8.605 8.360 -0.110 0.030 0.518 111 K N 0.085 120.359 120.400 -0.209 0.000 2.296 111 K HA -0.169 4.079 4.320 -0.119 0.000 0.200 111 K C 0.617 177.106 176.600 -0.185 0.000 1.048 111 K CA 0.457 56.615 56.287 -0.215 0.000 0.966 111 K CB -0.234 32.098 32.500 -0.279 0.000 0.754 111 K HN -0.410 7.484 8.250 -0.279 0.189 0.466 112 H N -3.271 115.800 119.070 0.002 0.000 2.555 112 H HA -0.106 4.461 4.556 0.018 0.000 0.269 112 H C -0.287 175.047 175.328 0.009 0.000 0.988 112 H CA 0.603 56.657 56.048 0.010 0.000 1.178 112 H CB 0.063 29.829 29.762 0.008 0.000 1.373 112 H HN -0.669 7.379 8.280 -0.327 0.035 0.588 113 M N 0.015 119.659 119.600 0.073 0.000 2.061 113 M HA 0.271 4.774 4.480 0.037 0.000 0.346 113 M C -2.379 173.942 176.300 0.034 0.000 1.112 113 M CA -2.201 53.118 55.300 0.031 0.000 1.021 113 M CB 0.673 33.266 32.600 -0.012 0.000 1.530 113 M HN -0.924 7.192 8.290 0.026 0.189 0.437 114 P HA 0.139 4.613 4.420 0.091 0.000 0.268 114 P C -2.495 174.911 177.300 0.177 0.000 1.205 114 P CA -1.291 61.884 63.100 0.125 0.000 0.771 114 P CB -0.635 31.175 31.700 0.183 0.000 0.858 115 P HA 0.041 4.523 4.420 0.103 0.000 0.267 115 P C -2.033 175.388 177.300 0.202 0.000 1.200 115 P CA -1.083 62.094 63.100 0.128 0.000 0.772 115 P CB -0.519 31.221 31.700 0.066 0.000 0.855 116 P HA -0.268 4.312 4.420 0.267 0.000 0.261 116 P C -0.932 176.343 177.300 -0.040 0.000 1.173 116 P CA 0.319 63.495 63.100 0.128 0.000 0.760 116 P CB 0.205 31.961 31.700 0.094 0.000 0.783 117 N N 5.140 123.714 118.700 -0.211 0.000 1.971 117 N HA -0.056 4.638 4.740 -0.077 0.000 0.231 117 N C -0.437 175.031 175.510 -0.071 0.000 1.062 117 N CA 0.314 53.280 53.050 -0.140 0.000 1.093 117 N CB 0.767 39.142 38.487 -0.187 0.000 1.429 117 N HN 0.058 8.186 8.380 -0.419 0.000 0.556 118 M N 0.327 119.893 119.600 -0.055 0.000 2.247 118 M HA 0.166 4.637 4.480 -0.016 0.000 0.326 118 M C 0.135 176.425 176.300 -0.016 0.000 1.134 118 M CA -0.238 55.051 55.300 -0.019 0.000 1.136 118 M CB -0.518 32.085 32.600 0.005 0.000 1.454 118 M HN -0.153 8.096 8.290 -0.068 0.000 0.467 119 T N 1.192 115.741 114.554 -0.008 0.000 3.148 119 T HA 0.009 4.353 4.350 -0.009 0.000 0.253 119 T C 0.757 175.459 174.700 0.002 0.000 1.134 119 T CA 1.710 63.806 62.100 -0.005 0.000 1.051 119 T CB 0.050 68.915 68.868 -0.005 0.000 0.959 119 T HN 0.308 8.544 8.240 -0.006 0.000 0.525 120 T N 2.312 116.871 114.554 0.009 0.000 3.308 120 T HA -0.151 4.207 4.350 0.013 0.000 0.255 120 T C 0.274 174.994 174.700 0.034 0.000 1.162 120 T CA 1.800 63.911 62.100 0.018 0.000 1.031 120 T CB -1.245 67.635 68.868 0.020 0.000 0.973 120 T HN 0.125 8.303 8.240 0.006 0.065 0.544 121 N N -0.954 117.760 118.700 0.023 0.000 2.467 121 N HA -0.065 4.868 4.740 0.052 -0.162 0.184 121 N C 0.455 175.981 175.510 0.026 0.000 1.106 121 N CA 0.332 53.397 53.050 0.025 0.000 0.892 121 N CB 0.545 39.025 38.487 -0.012 0.000 0.969 121 N HN -0.621 7.616 8.380 0.010 0.149 0.454 122 E N -0.110 120.103 120.200 0.022 0.000 3.414 122 E HA -0.506 3.855 4.350 0.018 0.000 0.386 122 E C 0.057 176.665 176.600 0.014 0.000 1.447 122 E CA 2.746 59.160 56.400 0.023 0.000 1.430 122 E CB -1.377 28.348 29.700 0.041 0.000 1.533 122 E HN -0.284 8.012 8.360 0.017 0.075 0.423 123 R N 1.286 121.798 120.500 0.021 0.000 2.569 123 R HA 0.068 4.402 4.340 -0.010 0.000 0.422 123 R C -0.266 176.033 176.300 -0.003 0.000 0.980 123 R CA -0.401 55.702 56.100 0.005 0.000 1.164 123 R CB 1.084 31.393 30.300 0.015 0.000 1.520 123 R HN -0.018 8.276 8.270 0.039 0.000 0.567 124 R N -0.259 120.248 120.500 0.012 0.000 2.583 124 R HA 0.074 4.437 4.340 0.039 0.000 0.212 124 R C -0.760 175.497 176.300 -0.073 0.000 1.350 124 R CA -1.947 54.167 56.100 0.024 0.000 0.985 124 R CB 1.185 31.549 30.300 0.105 0.000 2.068 124 R HN -0.068 8.030 8.270 0.018 0.183 0.516 125 V N -0.003 119.870 119.914 -0.068 0.000 2.694 125 V HA -0.221 3.752 4.120 -0.244 0.000 0.306 125 V C 0.777 176.805 176.094 -0.110 0.000 1.054 125 V CA 0.916 63.128 62.300 -0.147 0.000 1.161 125 V CB 0.145 31.910 31.823 -0.096 0.000 0.916 125 V HN 0.113 8.339 8.190 0.059 0.000 0.490 126 I N 7.822 128.339 120.570 -0.089 0.000 2.933 126 I HA -0.187 4.098 4.170 -0.057 -0.149 0.308 126 I C -1.151 174.893 176.117 -0.122 0.000 1.122 126 I CA -0.386 60.877 61.300 -0.061 0.000 2.449 126 I CB -3.081 34.913 38.000 -0.010 0.000 1.646 126 I HN 0.729 8.881 8.210 -0.097 0.000 1.133 127 V N -2.275 117.554 119.914 -0.143 0.000 2.841 127 V HA 0.645 4.646 4.120 -0.198 0.000 0.310 127 V C -2.500 173.671 176.094 0.128 0.000 1.090 127 V CA -4.398 57.800 62.300 -0.169 0.000 0.930 127 V CB 2.662 34.007 31.823 -0.796 0.000 1.014 127 V HN 0.440 8.514 8.190 -0.096 0.059 0.425 128 P HA -0.093 4.396 4.420 0.115 0.000 0.265 128 P C -0.304 177.181 177.300 0.309 0.000 1.193 128 P CA 0.124 63.355 63.100 0.219 0.000 0.765 128 P CB -0.064 31.721 31.700 0.142 0.000 0.823 129 A N 0.585 123.490 122.820 0.141 0.000 2.207 129 A HA -0.249 4.163 4.320 0.153 0.000 0.205 129 A C -0.908 176.649 177.584 -0.046 0.000 1.310 129 A CA 1.118 53.200 52.037 0.074 0.000 0.926 129 A CB -0.479 18.527 19.000 0.010 0.000 0.778 129 A HN 0.222 8.429 8.150 0.094 0.000 0.497 130 D N -2.679 117.665 120.400 -0.092 0.000 2.421 130 D HA 0.276 4.755 4.640 -0.268 0.000 0.254 130 D C -2.161 173.824 176.300 -0.525 0.000 1.238 130 D CA -2.976 50.877 54.000 -0.245 0.000 0.919 130 D CB 1.864 42.572 40.800 -0.153 0.000 1.152 130 D HN -0.242 7.948 8.370 0.006 0.183 0.552 131 P HA 0.085 2.489 4.420 -3.361 0.000 0.299 131 P C -1.263 175.562 177.300 -0.791 0.000 1.515 131 P CA 0.616 62.674 63.100 -1.736 0.000 0.770 131 P CB -1.446 29.240 31.700 -1.691 0.000 1.614 132 T N -6.908 107.372 114.554 -0.457 0.000 3.033 132 T HA -0.052 4.294 4.350 -0.175 -0.101 0.248 132 T C 0.460 175.105 174.700 -0.093 0.000 1.040 132 T CA 1.046 63.022 62.100 -0.206 0.000 1.133 132 T CB 1.181 69.966 68.868 -0.139 0.000 0.895 132 T HN -0.194 7.622 8.240 -0.434 0.164 0.465 133 L N -2.062 119.120 121.223 -0.069 0.000 2.607 133 L HA 0.285 4.657 4.340 0.052 0.000 0.228 133 L C -0.718 176.268 176.870 0.194 0.000 1.123 133 L CA -0.524 54.346 54.840 0.050 0.000 0.890 133 L CB -0.057 42.022 42.059 0.033 0.000 1.103 133 L HN -0.912 7.235 8.230 -0.139 0.000 0.468 134 W N 0.288 121.590 121.300 0.004 0.000 2.505 134 W HA -0.188 4.468 4.660 -0.007 0.000 0.332 134 W C -0.184 176.405 176.519 0.117 0.000 1.434 134 W CA 0.328 57.703 57.345 0.050 0.000 1.320 134 W CB -1.475 28.038 29.460 0.087 0.000 1.363 134 W HN -0.543 7.646 8.180 0.080 0.039 0.565 135 S N 4.725 120.653 115.700 0.381 0.000 2.589 135 S HA -0.068 4.550 4.470 0.247 0.000 0.265 135 S C 0.903 175.687 174.600 0.307 0.000 1.342 135 S CA 0.965 59.371 58.200 0.343 0.000 1.005 135 S CB 1.149 64.613 63.200 0.440 0.000 0.909 135 S HN 0.092 8.583 8.310 0.303 0.000 0.555 136 T N -2.584 112.098 114.554 0.213 0.000 2.653 136 T HA -0.392 4.211 4.350 0.176 -0.147 0.267 136 T C 1.904 176.690 174.700 0.143 0.000 1.037 136 T CA 3.985 66.184 62.100 0.165 0.000 1.159 136 T CB -0.030 68.910 68.868 0.120 0.000 0.859 136 T HN 0.215 8.570 8.240 0.191 0.000 0.449 137 D N -0.523 119.926 120.400 0.082 0.000 2.162 137 D HA -0.224 4.425 4.640 0.015 0.000 0.203 137 D C 1.383 177.643 176.300 -0.066 0.000 0.967 137 D CA 2.978 56.961 54.000 -0.029 0.000 0.840 137 D CB -0.108 40.605 40.800 -0.145 0.000 0.972 137 D HN 0.521 8.937 8.370 0.104 0.016 0.482 138 H N -0.375 118.743 119.070 0.081 0.000 2.545 138 H HA -0.130 4.414 4.556 -0.020 0.000 0.282 138 H C 1.815 177.182 175.328 0.064 0.000 1.020 138 H CA 2.871 58.935 56.048 0.028 0.000 1.243 138 H CB -0.158 29.612 29.762 0.013 0.000 1.377 138 H HN 0.042 8.317 8.280 0.125 0.081 0.581 139 V N 0.498 120.591 119.914 0.299 0.000 2.500 139 V HA -0.268 4.162 4.120 0.516 0.000 0.243 139 V C 0.986 177.268 176.094 0.315 0.000 1.039 139 V CA 3.526 66.067 62.300 0.403 0.000 1.053 139 V CB -0.416 31.661 31.823 0.423 0.000 0.695 139 V HN -0.137 8.133 8.190 0.253 0.072 0.463 140 R N -0.551 120.078 120.500 0.215 0.000 2.148 140 R HA -0.306 4.142 4.340 0.179 0.000 0.227 140 R C 2.389 178.755 176.300 0.110 0.000 1.103 140 R CA 2.863 59.057 56.100 0.158 0.000 0.983 140 R CB -0.559 29.813 30.300 0.121 0.000 0.874 140 R HN -0.709 7.679 8.270 0.196 0.000 0.451 141 Q N 0.566 120.417 119.800 0.087 0.000 1.942 141 Q HA -0.276 4.076 4.340 0.020 0.000 0.203 141 Q C 1.318 177.399 176.000 0.134 0.000 0.987 141 Q CA 3.713 59.545 55.803 0.049 0.000 0.844 141 Q CB -0.305 28.420 28.738 -0.021 0.000 0.911 141 Q HN 0.149 8.416 8.270 0.087 0.055 0.423 142 W N 0.779 122.067 121.300 -0.019 0.000 2.333 142 W HA -0.420 4.460 4.660 0.367 0.000 0.316 142 W C 2.102 178.684 176.519 0.105 0.000 1.215 142 W CA 3.637 61.036 57.345 0.089 0.000 1.278 142 W CB -0.043 29.305 29.460 -0.185 0.000 1.154 142 W HN -0.741 7.551 8.180 0.186 0.000 0.486 143 L N -2.450 118.921 121.223 0.247 0.000 2.064 143 L HA -0.592 3.676 4.340 -0.119 0.000 0.216 143 L C 2.051 178.808 176.870 -0.188 0.000 1.077 143 L CA 4.029 58.871 54.840 0.002 0.000 0.766 143 L CB -0.346 41.789 42.059 0.126 0.000 0.890 143 L HN 0.167 8.713 8.230 0.528 0.000 0.435 144 E N -1.449 118.709 120.200 -0.071 0.000 2.016 144 E HA -0.344 3.961 4.350 -0.075 0.000 0.190 144 E C 2.223 178.744 176.600 -0.133 0.000 0.985 144 E CA 2.794 59.154 56.400 -0.067 0.000 0.802 144 E CB -0.090 29.612 29.700 0.004 0.000 0.762 144 E HN -0.264 7.894 8.360 0.016 0.211 0.448 145 W N 0.013 121.121 121.300 -0.320 0.000 2.560 145 W HA -0.313 4.162 4.660 -0.308 0.000 0.252 145 W C 0.746 176.863 176.519 -0.670 0.000 1.242 145 W CA 2.180 59.283 57.345 -0.404 0.000 1.242 145 W CB 0.086 29.351 29.460 -0.326 0.000 1.136 145 W HN 0.538 8.773 8.180 0.091 0.000 0.625 146 A N 0.584 122.779 122.820 -1.042 0.000 1.901 146 A HA -0.140 3.030 4.320 -1.917 0.000 0.210 146 A C 1.588 178.695 177.584 -0.794 0.000 1.208 146 A CA 2.618 53.825 52.037 -1.383 0.000 0.644 146 A CB -0.640 17.343 19.000 -1.696 0.000 0.863 146 A HN -0.023 7.477 8.150 -0.673 0.246 0.454 147 V N -1.230 118.401 119.914 -0.471 0.000 2.453 147 V HA -0.482 3.534 4.120 -0.173 0.000 0.252 147 V C 2.506 178.412 176.094 -0.314 0.000 1.068 147 V CA 4.084 66.223 62.300 -0.267 0.000 1.070 147 V CB -0.997 30.730 31.823 -0.159 0.000 0.664 147 V HN -0.501 7.425 8.190 -0.440 0.000 0.461 148 K N -1.460 118.683 120.400 -0.428 0.000 2.062 148 K HA -0.205 3.979 4.320 -0.227 0.000 0.205 148 K C 1.610 177.869 176.600 -0.568 0.000 1.051 148 K CA 2.253 58.316 56.287 -0.373 0.000 0.941 148 K CB -0.474 31.899 32.500 -0.212 0.000 0.719 148 K HN -0.542 7.360 8.250 -0.495 0.051 0.440 149 E N -2.641 116.910 120.200 -1.081 0.000 2.230 149 E HA -0.149 3.735 4.350 -0.777 0.000 0.192 149 E C 1.509 177.673 176.600 -0.728 0.000 0.987 149 E CA 1.886 57.609 56.400 -1.129 0.000 0.841 149 E CB 0.987 29.564 29.700 -1.870 0.000 0.783 149 E HN -0.322 7.043 8.360 -1.494 0.099 0.481 150 Y N -4.103 115.987 120.300 -0.349 0.000 2.467 150 Y HA 0.124 4.587 4.550 -0.145 0.000 0.250 150 Y C -0.299 175.543 175.900 -0.097 0.000 1.155 150 Y CA -1.285 56.703 58.100 -0.187 0.000 1.249 150 Y CB 0.469 38.833 38.460 -0.160 0.000 1.146 150 Y HN -0.506 7.398 8.280 -0.626 0.000 0.524 151 G N 0.542 109.325 108.800 -0.029 0.000 2.353 151 G HA2 -0.358 3.581 3.960 -0.036 0.000 0.294 151 G HA3 -0.358 3.616 3.960 0.023 0.000 0.294 151 G C -0.239 174.698 174.900 0.063 0.000 1.077 151 G CA 0.441 45.543 45.100 0.004 0.000 1.098 151 G HN -0.655 7.495 8.290 -0.153 0.047 0.511 152 L N 0.377 121.616 121.223 0.027 0.000 2.287 152 L HA 0.287 4.697 4.340 0.117 0.000 0.280 152 L C -1.574 175.308 176.870 0.021 0.000 1.055 152 L CA -2.420 52.446 54.840 0.043 0.000 0.863 152 L CB -0.266 41.792 42.059 -0.003 0.000 1.245 152 L HN -0.650 7.559 8.230 -0.034 0.000 0.432 153 P HA -0.019 4.418 4.420 0.029 0.000 0.216 153 P C 0.101 177.417 177.300 0.028 0.000 1.156 153 P CA 0.760 63.889 63.100 0.047 0.000 0.855 153 P CB 0.596 32.345 31.700 0.081 0.000 0.786 154 D N 0.929 121.336 120.400 0.012 0.000 2.688 154 D HA 0.089 4.735 4.640 0.011 0.000 0.228 154 D C -1.525 174.754 176.300 -0.036 0.000 1.116 154 D CA 0.691 54.679 54.000 -0.021 0.000 1.023 154 D CB -1.050 39.715 40.800 -0.058 0.000 1.100 154 D HN 0.133 8.526 8.370 0.039 0.000 0.487 155 V N -0.264 119.655 119.914 0.009 0.000 2.524 155 V HA 0.135 4.299 4.120 0.074 0.000 0.297 155 V C -1.108 175.040 176.094 0.089 0.000 1.035 155 V CA -1.835 60.496 62.300 0.051 0.000 0.867 155 V CB 2.498 34.335 31.823 0.023 0.000 1.004 155 V HN -0.342 7.798 8.190 0.015 0.059 0.426 156 N N 8.434 127.221 118.700 0.145 0.000 3.034 156 N HA 0.150 4.949 4.740 0.097 0.000 0.265 156 N C 0.738 176.400 175.510 0.255 0.000 1.166 156 N CA -0.913 52.222 53.050 0.142 0.000 1.081 156 N CB -0.438 38.103 38.487 0.089 0.000 1.378 156 N HN -0.052 8.430 8.380 0.170 0.000 0.520 157 I N -1.329 119.372 120.570 0.218 0.000 2.315 157 I HA -0.347 4.095 4.170 0.454 0.000 0.248 157 I C 1.218 177.516 176.117 0.300 0.000 1.117 157 I CA 3.118 64.589 61.300 0.285 0.000 1.404 157 I CB -0.064 38.005 38.000 0.115 0.000 1.071 157 I HN -0.682 7.579 8.210 0.135 0.030 0.419 158 L N -5.379 115.941 121.223 0.162 0.000 2.721 158 L HA -0.046 4.361 4.340 0.112 0.000 0.241 158 L C 0.160 177.076 176.870 0.075 0.000 1.168 158 L CA 1.949 56.853 54.840 0.106 0.000 0.866 158 L CB -1.177 40.916 42.059 0.057 0.000 0.996 158 L HN -0.333 7.972 8.230 0.125 0.000 0.451 159 L N -3.202 118.066 121.223 0.076 0.000 2.513 159 L HA 0.042 4.327 4.340 -0.091 0.000 0.222 159 L C 1.035 177.773 176.870 -0.220 0.000 1.096 159 L CA 1.319 56.085 54.840 -0.124 0.000 0.857 159 L CB 0.246 42.142 42.059 -0.272 0.000 1.026 159 L HN -0.648 7.568 8.230 0.210 0.140 0.469 160 F N -2.550 117.410 119.950 0.015 0.000 2.749 160 F HA -0.062 4.462 4.527 -0.006 0.000 0.300 160 F C 1.575 177.403 175.800 0.047 0.000 1.103 160 F CA 0.803 58.818 58.000 0.025 0.000 1.342 160 F CB -0.503 38.533 39.000 0.061 0.000 1.098 160 F HN 0.044 8.437 8.300 0.404 0.150 0.586 161 Q N -0.958 118.954 119.800 0.186 0.000 2.268 161 Q HA -0.350 4.076 4.340 0.143 0.000 0.210 161 Q C 0.419 176.474 176.000 0.093 0.000 0.988 161 Q CA 3.235 59.111 55.803 0.123 0.000 0.883 161 Q CB -0.606 28.175 28.738 0.072 0.000 0.911 161 Q HN -0.063 8.252 8.270 0.173 0.059 0.430 162 N N -4.497 114.243 118.700 0.067 0.000 2.236 162 N HA 0.092 4.862 4.740 0.049 0.000 0.196 162 N C -0.728 174.821 175.510 0.066 0.000 1.114 162 N CA -0.335 52.743 53.050 0.046 0.000 0.859 162 N CB 1.055 39.546 38.487 0.007 0.000 0.982 162 N HN -0.149 8.213 8.380 0.053 0.050 0.493 163 I N 0.632 121.269 120.570 0.110 0.000 2.336 163 I HA -0.002 4.223 4.170 0.091 0.000 0.292 163 I C -1.146 175.080 176.117 0.182 0.000 0.991 163 I CA -0.296 61.085 61.300 0.135 0.000 1.227 163 I CB 0.809 38.917 38.000 0.179 0.000 1.366 163 I HN 0.082 8.155 8.210 0.140 0.220 0.466 164 D N 6.778 127.271 120.400 0.155 0.000 2.588 164 D HA 0.125 4.911 4.640 0.243 0.000 0.268 164 D C 0.552 176.957 176.300 0.175 0.000 1.176 164 D CA -1.686 52.428 54.000 0.190 0.000 1.080 164 D CB 1.774 42.669 40.800 0.159 0.000 1.186 164 D HN 0.073 8.513 8.370 0.117 0.000 0.619 165 G N -2.577 106.331 108.800 0.180 0.000 2.450 165 G HA2 -0.379 3.638 3.960 0.055 0.000 0.220 165 G HA3 -0.379 3.599 3.960 0.009 -0.012 0.220 165 G C 1.287 176.184 174.900 -0.005 0.000 1.130 165 G CA 2.346 47.482 45.100 0.059 0.000 0.760 165 G HN 0.804 9.134 8.290 0.221 0.094 0.557 166 K N 0.123 120.538 120.400 0.024 0.000 2.283 166 K HA -0.169 4.138 4.320 -0.020 0.000 0.202 166 K C 1.345 177.954 176.600 0.015 0.000 1.048 166 K CA 2.343 58.634 56.287 0.006 0.000 0.948 166 K CB -0.410 32.101 32.500 0.018 0.000 0.742 166 K HN -0.061 8.588 8.250 0.055 -0.365 0.458 167 E N -2.070 118.153 120.200 0.039 0.000 2.364 167 E HA 0.008 4.373 4.350 0.025 0.000 0.196 167 E C 1.225 177.855 176.600 0.049 0.000 0.990 167 E CA 1.193 57.617 56.400 0.039 0.000 0.886 167 E CB 0.789 30.517 29.700 0.047 0.000 0.866 167 E HN -0.511 7.719 8.360 0.058 0.165 0.493 168 L N -1.052 120.214 121.223 0.071 0.000 2.354 168 L HA 0.040 4.444 4.340 0.107 0.000 0.212 168 L C 0.589 177.506 176.870 0.080 0.000 1.091 168 L CA 1.819 56.724 54.840 0.108 0.000 0.828 168 L CB 0.267 42.428 42.059 0.171 0.000 0.973 168 L HN -0.304 7.862 8.230 0.071 0.107 0.461 169 C N -2.084 117.210 119.300 -0.009 0.000 2.432 169 C HA -0.307 4.116 4.460 -0.062 0.000 0.282 169 C C 0.823 175.818 174.990 0.009 0.000 1.388 169 C CA 1.553 60.546 59.018 -0.042 0.000 1.777 169 C CB 0.442 28.124 27.740 -0.096 0.000 1.882 169 C HN 0.113 8.221 8.230 -0.022 0.109 0.520 170 K N -1.645 118.771 120.400 0.028 0.000 1.991 170 K HA -0.165 4.169 4.320 0.024 0.000 0.207 170 K C 0.324 176.968 176.600 0.072 0.000 1.045 170 K CA 1.039 57.347 56.287 0.036 0.000 0.937 170 K CB 0.035 32.550 32.500 0.024 0.000 0.720 170 K HN -0.625 7.485 8.250 0.029 0.157 0.438 171 M N -0.924 118.738 119.600 0.103 0.000 2.186 171 M HA -0.337 4.340 4.480 0.099 -0.137 0.408 171 M C 0.439 176.888 176.300 0.248 0.000 1.260 171 M CA 1.262 56.666 55.300 0.173 0.000 0.784 171 M CB -0.990 31.737 32.600 0.211 0.000 1.899 171 M HN -0.567 7.769 8.290 0.076 0.000 0.513 172 T N 0.216 114.896 114.554 0.209 0.000 2.922 172 T HA 0.465 4.893 4.350 0.130 0.000 0.281 172 T C 0.722 175.562 174.700 0.233 0.000 1.005 172 T CA -1.784 60.415 62.100 0.165 0.000 0.982 172 T CB 2.622 71.542 68.868 0.086 0.000 1.158 172 T HN 0.750 9.525 8.240 0.165 -0.436 0.566 173 K N -3.092 117.374 120.400 0.109 0.000 2.211 173 K HA -0.324 4.041 4.320 0.076 0.000 0.204 173 K C 1.379 178.065 176.600 0.143 0.000 1.047 173 K CA 3.341 59.681 56.287 0.087 0.000 0.935 173 K CB -0.569 31.930 32.500 -0.001 0.000 0.728 173 K HN 0.325 8.606 8.250 0.052 0.000 0.452 174 D N -1.699 118.772 120.400 0.118 0.000 2.149 174 D HA -0.182 4.508 4.640 0.084 0.000 0.201 174 D C 0.584 176.956 176.300 0.120 0.000 0.972 174 D CA 2.654 56.712 54.000 0.097 0.000 0.835 174 D CB 0.265 41.101 40.800 0.060 0.000 0.966 174 D HN -0.580 7.832 8.370 0.095 0.015 0.476 175 D N -1.653 118.835 120.400 0.146 0.000 2.178 175 D HA -0.206 4.453 4.640 0.032 0.000 0.202 175 D C 2.720 179.075 176.300 0.091 0.000 0.974 175 D CA 3.005 57.054 54.000 0.083 0.000 0.841 175 D CB 0.109 40.938 40.800 0.049 0.000 0.953 175 D HN -0.643 7.729 8.370 0.170 0.101 0.478 176 F N -0.695 119.331 119.950 0.127 0.000 2.259 176 F HA -0.217 4.505 4.527 0.324 0.000 0.298 176 F C 1.224 177.102 175.800 0.130 0.000 1.088 176 F CA 3.629 61.751 58.000 0.203 0.000 1.358 176 F CB -0.277 38.832 39.000 0.183 0.000 1.040 176 F HN -0.721 7.882 8.300 0.534 0.018 0.505 177 Q N -4.349 115.598 119.800 0.245 0.000 2.541 177 Q HA -0.221 4.325 4.340 0.135 -0.125 0.215 177 Q C 0.558 176.607 176.000 0.083 0.000 0.977 177 Q CA 1.771 57.657 55.803 0.137 0.000 0.934 177 Q CB -0.546 28.250 28.738 0.097 0.000 0.988 177 Q HN -0.247 8.033 8.270 0.244 0.137 0.521 178 R N -4.298 116.239 120.500 0.061 0.000 2.362 178 R HA 0.064 4.413 4.340 0.015 0.000 0.227 178 R C 0.044 176.330 176.300 -0.023 0.000 0.905 178 R CA 1.094 57.199 56.100 0.008 0.000 1.067 178 R CB 0.354 30.645 30.300 -0.016 0.000 1.078 178 R HN -0.563 7.678 8.270 0.077 0.075 0.516 179 L N -3.863 117.361 121.223 0.002 0.000 2.806 179 L HA 0.295 4.595 4.340 -0.067 0.000 0.242 179 L C -1.244 175.697 176.870 0.118 0.000 1.068 179 L CA 0.424 55.245 54.840 -0.031 0.000 0.923 179 L CB 2.273 44.157 42.059 -0.291 0.000 1.364 179 L HN -0.306 7.788 8.230 0.070 0.178 0.511 180 T N -1.499 113.173 114.554 0.196 0.000 3.337 180 T HA 0.330 4.747 4.350 0.111 0.000 0.321 180 T C -2.543 172.234 174.700 0.128 0.000 0.852 180 T CA -1.399 60.812 62.100 0.185 0.000 1.242 180 T CB 1.651 70.701 68.868 0.303 0.000 0.979 180 T HN 0.251 8.503 8.240 0.203 0.109 0.508 181 P HA 0.355 4.818 4.420 0.071 0.000 0.323 181 P C -0.006 177.272 177.300 -0.036 0.000 1.309 181 P CA -0.914 62.206 63.100 0.033 0.000 0.739 181 P CB 1.301 33.020 31.700 0.032 0.000 1.454 182 S N -1.635 114.068 115.700 0.004 0.000 3.938 182 S HA -0.436 4.078 4.470 0.073 0.000 0.624 182 S C 1.291 175.898 174.600 0.013 0.000 2.186 182 S CA 2.135 60.357 58.200 0.037 0.000 4.144 182 S CB -1.629 61.630 63.200 0.098 0.000 0.230 182 S HN 0.228 8.557 8.310 0.031 0.000 0.755 183 Y N -0.699 119.608 120.300 0.012 0.000 2.509 183 Y HA -0.132 4.406 4.550 -0.021 0.000 0.293 183 Y C 1.347 177.242 175.900 -0.009 0.000 1.133 183 Y CA 1.495 59.590 58.100 -0.008 0.000 1.283 183 Y CB -0.712 37.742 38.460 -0.010 0.000 1.001 183 Y HN 0.125 8.545 8.280 0.233 0.000 0.555 184 N N 2.002 120.385 118.700 -0.528 0.000 2.171 184 N HA -0.322 4.264 4.740 -0.256 0.000 0.184 184 N C 1.560 176.991 175.510 -0.131 0.000 1.021 184 N CA 3.768 56.610 53.050 -0.348 0.000 0.854 184 N CB -0.726 37.523 38.487 -0.396 0.000 0.994 184 N HN -0.425 7.487 8.380 -0.676 0.062 0.426 185 A N 0.158 122.929 122.820 -0.083 0.000 1.873 185 A HA -0.428 3.884 4.320 -0.014 0.000 0.218 185 A C 1.349 178.791 177.584 -0.237 0.000 1.193 185 A CA 3.684 55.680 52.037 -0.069 0.000 0.629 185 A CB -0.756 18.282 19.000 0.064 0.000 0.826 185 A HN -0.711 7.380 8.150 -0.098 0.000 0.447 186 D N -1.254 119.063 120.400 -0.138 0.000 2.097 186 D HA -0.266 4.255 4.640 -0.200 0.000 0.195 186 D C 2.232 178.431 176.300 -0.169 0.000 0.989 186 D CA 3.273 57.183 54.000 -0.151 0.000 0.827 186 D CB 0.145 40.899 40.800 -0.077 0.000 0.966 186 D HN -0.791 7.531 8.370 -0.080 0.000 0.456 187 I N 0.050 120.555 120.570 -0.109 0.000 2.091 187 I HA -0.608 3.444 4.170 -0.197 0.000 0.239 187 I C 2.145 178.253 176.117 -0.015 0.000 1.061 187 I CA 3.671 64.909 61.300 -0.103 0.000 1.317 187 I CB -0.077 37.913 38.000 -0.017 0.000 1.031 187 I HN -0.098 8.075 8.210 -0.062 0.000 0.401 188 L N -2.020 119.210 121.223 0.012 0.000 1.989 188 L HA -0.395 4.314 4.340 0.614 0.000 0.211 188 L C 3.003 179.876 176.870 0.005 0.000 1.071 188 L CA 3.087 58.038 54.840 0.186 0.000 0.749 188 L CB -0.492 41.576 42.059 0.015 0.000 0.890 188 L HN -0.211 7.981 8.230 -0.064 0.000 0.431 189 L N -1.692 119.288 121.223 -0.406 0.000 2.027 189 L HA -0.382 3.766 4.340 -0.321 0.000 0.206 189 L C 1.711 178.502 176.870 -0.130 0.000 1.074 189 L CA 3.179 57.790 54.840 -0.380 0.000 0.745 189 L CB -0.546 41.196 42.059 -0.528 0.000 0.898 189 L HN 0.218 8.125 8.230 -0.538 0.000 0.433 190 S N -2.289 113.306 115.700 -0.175 0.000 2.440 190 S HA -0.314 4.085 4.470 -0.118 0.000 0.238 190 S C 1.803 176.448 174.600 0.075 0.000 1.010 190 S CA 2.840 60.998 58.200 -0.071 0.000 0.972 190 S CB -0.486 62.579 63.200 -0.224 0.000 0.774 190 S HN 0.009 8.173 8.310 -0.243 0.000 0.501 191 H N 0.997 120.131 119.070 0.108 0.000 2.415 191 H HA -0.137 4.509 4.556 0.149 0.000 0.297 191 H C 2.060 177.445 175.328 0.095 0.000 1.048 191 H CA 2.865 58.995 56.048 0.138 0.000 1.365 191 H CB 0.393 30.289 29.762 0.224 0.000 1.421 191 H HN -0.783 7.368 8.280 0.038 0.152 0.533 192 L N 0.041 121.332 121.223 0.113 0.000 2.027 192 L HA -0.374 3.850 4.340 -0.193 0.000 0.206 192 L C 1.057 177.916 176.870 -0.018 0.000 1.074 192 L CA 3.249 58.046 54.840 -0.071 0.000 0.745 192 L CB 0.180 42.178 42.059 -0.102 0.000 0.898 192 L HN -0.130 8.074 8.230 0.119 0.097 0.433 193 H N -3.569 115.465 119.070 -0.060 0.000 2.495 193 H HA -0.301 4.203 4.556 -0.088 0.000 0.287 193 H C 0.376 175.705 175.328 0.002 0.000 1.033 193 H CA 2.304 58.323 56.048 -0.048 0.000 1.307 193 H CB 0.232 29.973 29.762 -0.035 0.000 1.401 193 H HN 0.200 8.667 8.280 0.310 0.000 0.555 194 Y N -1.628 118.394 120.300 -0.464 0.000 2.397 194 Y HA -0.190 4.039 4.550 -0.534 0.000 0.292 194 Y C 1.440 177.238 175.900 -0.170 0.000 1.115 194 Y CA 1.589 59.442 58.100 -0.411 0.000 1.208 194 Y CB 0.785 39.072 38.460 -0.290 0.000 1.046 194 Y HN -0.961 7.195 8.280 0.033 0.143 0.552 195 L N 0.429 121.563 121.223 -0.149 0.000 2.042 195 L HA -0.461 3.760 4.340 -0.198 0.000 0.210 195 L C 1.510 178.238 176.870 -0.235 0.000 1.076 195 L CA 3.201 57.940 54.840 -0.168 0.000 0.749 195 L CB -0.193 41.850 42.059 -0.027 0.000 0.893 195 L HN -0.073 8.097 8.230 0.028 0.078 0.432 196 R N -6.064 114.297 120.500 -0.232 0.000 2.313 196 R HA 0.022 4.466 4.340 -0.193 -0.220 0.199 196 R C 0.964 177.144 176.300 -0.199 0.000 0.958 196 R CA 0.433 56.408 56.100 -0.208 0.000 1.047 196 R CB -0.634 29.548 30.300 -0.196 0.000 0.955 196 R HN -0.475 7.658 8.270 -0.213 0.009 0.481 197 E N 0.575 120.612 120.200 -0.272 0.000 2.265 197 E HA -0.140 4.105 4.350 -0.175 0.000 0.196 197 E C 0.124 176.595 176.600 -0.215 0.000 0.996 197 E CA 1.683 57.932 56.400 -0.251 0.000 0.832 197 E CB 0.377 29.872 29.700 -0.342 0.000 0.756 197 E HN -0.365 7.582 8.360 -0.342 0.207 0.491 198 T N -2.132 112.282 114.554 -0.233 0.000 3.401 198 T HA 0.345 4.619 4.350 -0.126 0.000 0.341 198 T C -2.251 172.377 174.700 -0.119 0.000 1.674 198 T CA -3.487 58.517 62.100 -0.160 0.000 1.600 198 T CB 0.645 69.413 68.868 -0.165 0.000 0.974 198 T HN -0.608 7.429 8.240 -0.282 0.033 0.672 199 P HA 0.019 4.546 4.420 -0.101 -0.168 0.274 199 P C -1.127 176.138 177.300 -0.057 0.000 1.256 199 P CA -1.132 61.915 63.100 -0.089 0.000 0.795 199 P CB 1.136 32.782 31.700 -0.090 0.000 1.038 200 L N -2.857 118.339 121.223 -0.045 0.000 2.367 200 L HA 0.276 4.603 4.340 -0.022 0.000 0.275 200 L C -1.827 175.026 176.870 -0.029 0.000 1.129 200 L CA -3.162 51.663 54.840 -0.026 0.000 0.839 200 L CB -2.051 40.003 42.059 -0.009 0.000 1.133 200 L HN 0.054 8.252 8.230 -0.054 0.000 0.453 201 P HA 0.000 4.405 4.420 -0.026 0.000 0.216 201 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 201 P CB 0.000 31.689 31.700 -0.019 0.000 0.726