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 2cem_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.310 177.300 0.016 0.000 1.155 101 P CA 0.000 63.118 63.100 0.030 0.000 0.800 101 P CB 0.000 31.720 31.700 0.034 0.000 0.726 102 Q N 0.774 120.588 119.800 0.024 0.000 2.333 102 Q HA 0.658 5.006 4.340 0.014 0.000 0.268 102 Q C -1.163 174.856 176.000 0.031 0.000 1.007 102 Q CA -0.621 55.197 55.803 0.025 0.000 0.810 102 Q CB 1.015 29.773 28.738 0.034 0.000 1.264 102 Q HN 0.380 8.650 8.270 -0.000 0.000 0.452 103 I N 4.082 124.665 120.570 0.022 0.000 2.339 103 I HA 0.279 4.457 4.170 0.014 0.000 0.290 103 I C 0.518 176.650 176.117 0.026 0.000 0.994 103 I CA -0.720 60.596 61.300 0.026 0.000 1.191 103 I CB 1.727 39.732 38.000 0.009 0.000 1.343 103 I HN 0.689 8.899 8.210 -0.000 0.000 0.458 104 T N 3.629 118.220 114.554 0.061 0.000 2.816 104 T HA 0.459 4.817 4.350 0.014 0.000 0.282 104 T C 0.454 175.130 174.700 -0.040 0.000 0.993 104 T CA -0.599 61.528 62.100 0.045 0.000 0.994 104 T CB 1.297 70.315 68.868 0.250 0.000 1.025 104 T HN 0.477 8.717 8.240 -0.000 0.000 0.529 105 L N -0.200 120.875 121.223 -0.245 0.000 2.965 105 L HA 0.330 4.678 4.340 0.014 0.000 0.254 105 L C 0.949 177.642 176.870 -0.295 0.000 1.220 105 L CA -0.560 54.129 54.840 -0.253 0.000 1.023 105 L CB -0.257 41.635 42.059 -0.278 0.000 1.355 105 L HN 0.758 8.988 8.230 -0.000 0.000 0.545 106 W N 0.553 121.847 121.300 -0.011 0.000 2.465 106 W HA -0.009 4.659 4.660 0.014 0.000 0.268 106 W C 1.126 177.639 176.519 -0.011 0.000 1.242 106 W CA 0.279 57.617 57.345 -0.011 0.000 1.248 106 W CB 0.036 29.492 29.460 -0.008 0.000 1.118 106 W HN 0.219 8.399 8.180 -0.000 0.000 0.587 107 Q N -0.664 119.231 119.800 0.157 0.000 2.496 107 Q HA 0.415 4.764 4.340 0.014 0.000 0.286 107 Q C -0.306 175.713 176.000 0.033 0.000 1.103 107 Q CA -1.261 54.595 55.803 0.089 0.000 0.813 107 Q CB 1.704 30.496 28.738 0.090 0.000 1.444 107 Q HN -0.178 8.092 8.270 -0.000 0.000 0.443 108 R N 2.101 122.612 120.500 0.018 0.000 2.522 108 R HA 0.078 4.426 4.340 0.014 0.000 0.284 108 R C -1.933 174.368 176.300 0.002 0.000 1.032 108 R CA -0.939 55.160 56.100 -0.001 0.000 1.049 108 R CB 0.007 30.306 30.300 -0.002 0.000 0.956 108 R HN 0.295 8.566 8.270 -0.000 0.000 0.422 109 P HA 0.038 4.458 4.420 -0.000 0.000 0.237 109 P C -0.747 176.550 177.300 -0.006 0.000 1.788 109 P CA 0.235 63.331 63.100 -0.007 0.000 1.061 109 P CB 0.090 31.778 31.700 -0.020 0.000 1.967 110 L N 2.805 124.029 121.223 0.001 0.000 2.305 110 L HA 0.437 4.785 4.340 0.014 0.000 0.281 110 L C 0.919 177.791 176.870 0.004 0.000 1.085 110 L CA -0.708 54.132 54.840 0.001 0.000 0.813 110 L CB 1.454 43.514 42.059 0.003 0.000 1.157 110 L HN 0.110 8.340 8.230 -0.000 0.000 0.436 111 V N -0.564 119.351 119.914 0.002 0.000 3.141 111 V HA 0.616 4.744 4.120 0.014 0.000 0.312 111 V C -0.154 175.943 176.094 0.007 0.000 1.157 111 V CA -0.673 61.630 62.300 0.006 0.000 1.041 111 V CB 1.947 33.772 31.823 0.004 0.000 1.071 111 V HN 0.616 8.806 8.190 -0.000 0.000 0.441 112 T N 3.655 118.216 114.554 0.011 0.000 2.845 112 T HA 0.724 5.082 4.350 0.014 0.000 0.288 112 T C -0.059 174.649 174.700 0.013 0.000 0.980 112 T CA 0.019 62.126 62.100 0.010 0.000 1.071 112 T CB 0.621 69.496 68.868 0.012 0.000 0.941 112 T HN 0.926 9.166 8.240 -0.000 0.000 0.487 113 I N -0.288 120.287 120.570 0.008 0.000 3.002 113 I HA 0.799 4.977 4.170 0.014 0.000 0.310 113 I C -0.792 175.328 176.117 0.005 0.000 1.087 113 I CA -1.329 59.977 61.300 0.010 0.000 1.017 113 I CB 2.363 40.366 38.000 0.005 0.000 1.226 113 I HN 0.384 8.594 8.210 -0.000 0.000 0.443 114 K N 4.206 124.609 120.400 0.005 0.000 2.471 114 K HA 0.708 5.037 4.320 0.014 0.000 0.252 114 K C -1.984 174.613 176.600 -0.006 0.000 0.938 114 K CA -0.642 55.644 56.287 -0.001 0.000 0.796 114 K CB 2.353 34.854 32.500 0.001 0.000 1.161 114 K HN 0.832 9.082 8.250 -0.000 0.000 0.425 115 I N 2.722 123.283 120.570 -0.015 0.000 2.644 115 I HA 0.374 4.552 4.170 0.014 0.000 0.291 115 I C 0.264 176.362 176.117 -0.033 0.000 1.180 115 I CA 0.072 61.357 61.300 -0.024 0.000 1.040 115 I CB 1.891 39.872 38.000 -0.032 0.000 1.255 115 I HN 0.890 9.100 8.210 -0.000 0.000 0.422 116 G N 4.548 113.327 108.800 -0.035 0.000 2.249 116 G HA2 -0.141 3.828 3.960 0.014 0.000 0.273 116 G HA3 -0.141 3.828 3.960 0.014 0.000 0.273 116 G C 1.027 175.911 174.900 -0.026 0.000 1.036 116 G CA 0.462 45.539 45.100 -0.037 0.000 0.824 116 G HN 2.095 10.385 8.290 -0.000 0.000 0.504 117 G N -2.298 106.490 108.800 -0.019 0.000 2.168 117 G HA2 -0.209 3.759 3.960 0.014 0.000 0.263 117 G HA3 -0.209 3.759 3.960 0.014 0.000 0.263 117 G C 0.177 175.069 174.900 -0.013 0.000 0.977 117 G CA 1.224 46.316 45.100 -0.014 0.000 0.659 117 G HN 1.179 9.469 8.290 -0.000 0.000 0.533 118 Q N -0.546 119.244 119.800 -0.017 0.000 2.377 118 Q HA 0.661 5.009 4.340 0.014 0.000 0.271 118 Q C 0.345 176.337 176.000 -0.013 0.000 1.077 118 Q CA -0.660 55.133 55.803 -0.015 0.000 0.820 118 Q CB 1.970 30.696 28.738 -0.020 0.000 1.347 118 Q HN 0.367 8.637 8.270 -0.000 0.000 0.444 119 L N 1.555 122.772 121.223 -0.009 0.000 2.334 119 L HA 0.522 4.871 4.340 0.014 0.000 0.277 119 L C 0.185 177.050 176.870 -0.008 0.000 1.075 119 L CA -0.231 54.605 54.840 -0.006 0.000 0.804 119 L CB 0.713 42.770 42.059 -0.003 0.000 1.174 119 L HN 0.358 8.588 8.230 -0.000 0.000 0.438 120 K N 1.544 121.940 120.400 -0.007 0.000 2.533 120 K HA 0.433 4.761 4.320 0.014 0.000 0.272 120 K C -1.338 175.259 176.600 -0.005 0.000 0.985 120 K CA -0.993 55.288 56.287 -0.009 0.000 0.876 120 K CB 2.385 34.877 32.500 -0.013 0.000 1.452 120 K HN 0.333 8.583 8.250 -0.000 0.000 0.439 121 E N 0.919 121.116 120.200 -0.006 0.000 2.175 121 E HA 0.583 4.941 4.350 0.014 0.000 0.278 121 E C -1.102 175.495 176.600 -0.006 0.000 0.969 121 E CA -0.475 55.923 56.400 -0.003 0.000 0.796 121 E CB 1.921 31.620 29.700 -0.003 0.000 1.104 121 E HN 0.660 9.020 8.360 -0.000 0.000 0.395 122 A N 2.570 125.387 122.820 -0.005 0.000 2.515 122 A HA 0.579 4.907 4.320 0.014 0.000 0.296 122 A C -1.426 176.153 177.584 -0.009 0.000 1.094 122 A CA -0.725 51.308 52.037 -0.008 0.000 0.718 122 A CB 1.232 20.227 19.000 -0.008 0.000 1.307 122 A HN 0.425 8.575 8.150 -0.000 0.000 0.408 123 L N 1.465 122.681 121.223 -0.012 0.000 2.264 123 L HA 0.491 4.839 4.340 0.014 0.000 0.289 123 L C -0.680 176.180 176.870 -0.017 0.000 1.044 123 L CA -0.223 54.608 54.840 -0.015 0.000 0.807 123 L CB 0.591 42.639 42.059 -0.017 0.000 1.192 123 L HN 0.584 8.814 8.230 -0.000 0.000 0.425 124 L N 5.187 126.398 121.223 -0.019 0.000 2.407 124 L HA 0.225 4.573 4.340 0.014 0.000 0.282 124 L C -0.300 176.555 176.870 -0.026 0.000 1.110 124 L CA 0.058 54.884 54.840 -0.023 0.000 0.863 124 L CB 0.156 42.199 42.059 -0.026 0.000 1.207 124 L HN 0.586 8.816 8.230 -0.000 0.000 0.454 125 D N 2.203 122.588 120.400 -0.025 0.000 2.461 125 D HA 0.101 4.749 4.640 0.014 0.000 0.240 125 D C 1.223 177.507 176.300 -0.025 0.000 1.094 125 D CA -0.301 53.683 54.000 -0.027 0.000 0.868 125 D CB 1.551 42.335 40.800 -0.027 0.000 1.062 125 D HN 0.581 8.951 8.370 -0.000 0.000 0.530 126 T N -0.249 114.289 114.554 -0.026 0.000 3.035 126 T HA 0.000 4.359 4.350 0.014 0.000 0.268 126 T C 1.698 176.385 174.700 -0.021 0.000 1.109 126 T CA 0.725 62.813 62.100 -0.021 0.000 1.119 126 T CB 0.086 68.943 68.868 -0.018 0.000 0.900 126 T HN 0.293 8.533 8.240 -0.000 0.000 0.503 127 G N 0.712 109.495 108.800 -0.028 0.000 2.920 127 G HA2 0.479 4.448 3.960 0.014 0.000 0.208 127 G HA3 0.479 4.448 3.960 0.014 0.000 0.208 127 G C 0.469 175.350 174.900 -0.032 0.000 1.159 127 G CA 0.043 45.125 45.100 -0.031 0.000 0.784 127 G HN 0.821 9.111 8.290 -0.000 0.000 0.535 128 A N 0.485 123.288 122.820 -0.028 0.000 2.276 128 A HA 0.520 4.849 4.320 0.014 0.000 0.316 128 A C 0.724 178.297 177.584 -0.018 0.000 1.229 128 A CA -0.502 51.519 52.037 -0.028 0.000 0.851 128 A CB 0.810 19.794 19.000 -0.026 0.000 1.165 128 A HN 0.078 8.228 8.150 -0.000 0.000 0.513 129 D N 1.058 121.448 120.400 -0.016 0.000 2.149 129 D HA -0.044 4.604 4.640 0.014 0.000 0.201 129 D C 0.010 176.310 176.300 0.000 0.000 0.972 129 D CA 1.384 55.381 54.000 -0.006 0.000 0.835 129 D CB 0.282 41.081 40.800 -0.002 0.000 0.966 129 D HN 0.627 8.997 8.370 -0.000 0.000 0.476 130 D N -0.301 120.099 120.400 -0.000 0.000 2.525 130 D HA 0.286 4.935 4.640 0.014 0.000 0.249 130 D C -0.322 175.980 176.300 0.005 0.000 1.072 130 D CA -0.322 53.683 54.000 0.008 0.000 1.067 130 D CB 1.439 42.248 40.800 0.016 0.000 1.282 130 D HN -0.274 8.096 8.370 -0.000 0.000 0.587 131 T N 0.526 115.088 114.554 0.013 0.000 2.758 131 T HA 0.491 4.849 4.350 0.014 0.000 0.285 131 T C -0.343 174.366 174.700 0.015 0.000 0.981 131 T CA -0.502 61.605 62.100 0.010 0.000 0.965 131 T CB 1.029 69.906 68.868 0.015 0.000 0.927 131 T HN 0.040 8.280 8.240 -0.000 0.000 0.448 132 V N 5.207 125.123 119.914 0.005 0.000 2.638 132 V HA 0.560 4.688 4.120 0.014 0.000 0.306 132 V C -0.515 175.576 176.094 -0.005 0.000 1.052 132 V CA -0.859 61.444 62.300 0.004 0.000 0.885 132 V CB 1.818 33.639 31.823 -0.002 0.000 0.999 132 V HN 0.727 8.917 8.190 -0.000 0.000 0.424 133 L N 2.642 123.862 121.223 -0.006 0.000 2.319 133 L HA 0.609 4.958 4.340 0.014 0.000 0.267 133 L C 0.261 177.117 176.870 -0.024 0.000 1.011 133 L CA -0.851 53.979 54.840 -0.017 0.000 0.818 133 L CB 2.224 44.270 42.059 -0.023 0.000 1.316 133 L HN 0.592 8.822 8.230 -0.000 0.000 0.432 134 E N 0.541 120.726 120.200 -0.026 0.000 2.422 134 E HA -0.010 4.348 4.350 0.014 0.000 0.260 134 E C -0.403 176.174 176.600 -0.038 0.000 1.108 134 E CA -0.261 56.122 56.400 -0.029 0.000 0.943 134 E CB 0.457 30.142 29.700 -0.025 0.000 0.961 134 E HN 0.336 8.696 8.360 -0.000 0.000 0.443 135 E N 2.466 122.642 120.200 -0.040 0.000 2.900 135 E HA -0.107 4.251 4.350 0.014 0.000 0.259 135 E C -0.689 175.879 176.600 -0.053 0.000 0.918 135 E CA 1.068 57.438 56.400 -0.049 0.000 0.960 135 E CB 0.011 29.685 29.700 -0.043 0.000 0.908 135 E HN 0.459 8.819 8.360 -0.000 0.000 0.511 136 M N 0.876 120.434 119.600 -0.070 0.000 3.147 136 M HA 0.463 4.951 4.480 0.014 0.000 0.276 136 M C -1.186 175.049 176.300 -0.108 0.000 1.211 136 M CA -0.933 54.319 55.300 -0.079 0.000 0.820 136 M CB 1.403 33.952 32.600 -0.085 0.000 1.621 136 M HN 0.114 8.404 8.290 -0.000 0.000 0.507 137 S N 1.266 116.899 115.700 -0.112 0.000 2.451 137 S HA 0.855 5.333 4.470 0.014 0.000 0.301 137 S C -0.863 173.607 174.600 -0.216 0.000 1.116 137 S CA -0.749 57.373 58.200 -0.129 0.000 1.093 137 S CB 1.071 64.231 63.200 -0.067 0.000 1.017 137 S HN 0.504 8.814 8.310 -0.000 0.000 0.482 138 L N 2.877 123.885 121.223 -0.359 0.000 2.371 138 L HA 0.568 4.916 4.340 0.014 0.000 0.262 138 L C -2.454 174.256 176.870 -0.267 0.000 1.006 138 L CA -2.330 52.220 54.840 -0.484 0.000 0.818 138 L CB 1.994 43.410 42.059 -1.072 0.000 1.354 138 L HN 0.402 8.632 8.230 -0.000 0.000 0.415 139 P HA 0.458 4.878 4.420 -0.000 0.000 0.274 139 P C 0.009 177.420 177.300 0.186 0.000 1.237 139 P CA 0.209 63.335 63.100 0.043 0.000 0.793 139 P CB 0.881 32.595 31.700 0.024 0.000 0.977 140 G N 0.694 109.606 108.800 0.186 0.000 2.681 140 G HA2 -0.176 3.792 3.960 0.014 0.000 0.220 140 G HA3 -0.176 3.792 3.960 0.014 0.000 0.220 140 G C -0.807 174.252 174.900 0.265 0.000 1.353 140 G CA -0.779 44.444 45.100 0.205 0.000 0.872 140 G HN 0.659 8.950 8.290 -0.000 0.000 0.557 141 R N -0.162 120.432 120.500 0.158 0.000 2.536 141 R HA 0.604 4.952 4.340 0.014 0.000 0.279 141 R C 0.329 176.633 176.300 0.007 0.000 1.001 141 R CA -0.195 55.936 56.100 0.053 0.000 1.027 141 R CB 1.064 31.329 30.300 -0.059 0.000 1.096 141 R HN 0.725 8.995 8.270 -0.000 0.000 0.502 142 W N 0.928 122.069 121.300 -0.265 0.000 2.799 142 W HA 0.574 5.237 4.660 0.006 0.000 0.349 142 W C -1.076 175.285 176.519 -0.262 0.000 1.100 142 W CA -0.991 56.054 57.345 -0.500 0.000 1.174 142 W CB 0.696 29.576 29.460 -0.967 0.000 1.427 142 W HN 0.134 8.314 8.180 -0.000 0.000 0.547 143 K N 2.017 122.442 120.400 0.042 0.000 2.281 143 K HA 0.512 4.840 4.320 0.014 0.000 0.242 143 K C -2.437 174.303 176.600 0.233 0.000 0.971 143 K CA -2.098 54.182 56.287 -0.011 0.000 0.834 143 K CB 2.127 34.617 32.500 -0.016 0.000 1.181 143 K HN 0.198 8.448 8.250 -0.000 0.000 0.435 144 P HA 0.314 4.734 4.420 -0.000 0.000 0.282 144 P C -1.010 176.373 177.300 0.138 0.000 1.249 144 P CA -0.373 62.870 63.100 0.237 0.000 0.806 144 P CB 1.289 33.076 31.700 0.145 0.000 0.984 145 K N 1.946 122.425 120.400 0.132 0.000 2.562 145 K HA 0.502 4.830 4.320 0.014 0.000 0.267 145 K C -1.264 175.396 176.600 0.100 0.000 0.938 145 K CA -0.672 55.673 56.287 0.096 0.000 0.840 145 K CB 1.476 34.026 32.500 0.084 0.000 1.390 145 K HN 0.298 8.548 8.250 -0.000 0.000 0.428 146 M N 5.385 125.054 119.600 0.115 0.000 2.243 146 M HA 0.429 4.918 4.480 0.014 0.000 0.324 146 M C -0.431 176.011 176.300 0.236 0.000 1.031 146 M CA -0.715 54.690 55.300 0.175 0.000 0.949 146 M CB 0.855 33.548 32.600 0.156 0.000 1.615 146 M HN 0.586 8.876 8.290 -0.000 0.000 0.430 147 I N -0.161 120.529 120.570 0.199 0.000 2.474 147 I HA 0.927 5.105 4.170 0.014 0.000 0.294 147 I C 0.118 176.157 176.117 -0.130 0.000 1.005 147 I CA -0.827 60.519 61.300 0.077 0.000 1.113 147 I CB 2.108 40.114 38.000 0.010 0.000 1.289 147 I HN 0.651 8.861 8.210 -0.000 0.000 0.436 148 G N 3.177 111.672 108.800 -0.508 0.000 2.379 148 G HA2 0.689 4.657 3.960 0.014 0.000 0.327 148 G HA3 0.689 4.657 3.960 0.014 0.000 0.327 148 G C -0.385 174.164 174.900 -0.585 0.000 1.145 148 G CA -0.533 43.822 45.100 -1.241 0.000 0.905 148 G HN 1.045 9.335 8.290 -0.000 0.000 0.466 149 G N 0.384 108.910 108.800 -0.457 0.000 3.251 149 G HA2 0.437 4.405 3.960 0.014 0.000 0.248 149 G HA3 0.437 4.405 3.960 0.014 0.000 0.248 149 G C 0.858 175.645 174.900 -0.188 0.000 1.320 149 G CA -0.606 44.349 45.100 -0.241 0.000 0.982 149 G HN 0.372 8.662 8.290 -0.000 0.000 0.575 150 I N 0.930 121.432 120.570 -0.113 0.000 2.208 150 I HA -0.097 4.081 4.170 0.014 0.000 0.245 150 I C 2.596 178.680 176.117 -0.056 0.000 1.097 150 I CA 2.119 63.374 61.300 -0.075 0.000 1.363 150 I CB -0.944 37.024 38.000 -0.053 0.000 1.051 150 I HN 0.536 8.746 8.210 -0.000 0.000 0.413 151 G N -0.755 108.016 108.800 -0.049 0.000 3.189 151 G HA2 0.457 4.426 3.960 0.014 0.000 0.225 151 G HA3 0.457 4.426 3.960 0.014 0.000 0.225 151 G C 0.697 175.599 174.900 0.004 0.000 1.159 151 G CA 0.609 45.698 45.100 -0.018 0.000 0.763 151 G HN 0.669 8.959 8.290 -0.000 0.000 0.549 152 G N -0.739 108.046 108.800 -0.024 0.000 2.278 152 G HA2 0.229 4.197 3.960 0.014 0.000 0.265 152 G HA3 0.229 4.197 3.960 0.014 0.000 0.265 152 G C -1.344 173.544 174.900 -0.020 0.000 1.329 152 G CA -1.076 44.070 45.100 0.077 0.000 1.017 152 G HN 0.138 8.428 8.290 -0.000 0.000 0.472 153 F N 0.630 120.581 119.950 0.001 0.000 2.556 153 F HA 0.851 5.385 4.527 0.011 0.000 0.327 153 F C 0.853 176.654 175.800 0.002 0.000 1.059 153 F CA -0.680 57.322 58.000 0.002 0.000 0.953 153 F CB 1.965 40.968 39.000 0.005 0.000 1.227 153 F HN 0.641 8.941 8.300 -0.000 0.000 0.478 154 I N -0.496 120.184 120.570 0.183 0.000 2.769 154 I HA 0.553 4.731 4.170 0.014 0.000 0.298 154 I C -1.061 175.116 176.117 0.101 0.000 1.128 154 I CA -1.146 60.217 61.300 0.104 0.000 1.031 154 I CB 2.097 40.123 38.000 0.044 0.000 1.235 154 I HN 0.290 8.500 8.210 -0.000 0.000 0.423 155 K N 4.650 125.092 120.400 0.070 0.000 2.205 155 K HA 0.622 4.950 4.320 0.014 0.000 0.279 155 K C -0.881 175.731 176.600 0.020 0.000 1.027 155 K CA -0.213 56.110 56.287 0.060 0.000 0.932 155 K CB 1.537 34.070 32.500 0.055 0.000 1.032 155 K HN 0.732 8.982 8.250 -0.000 0.000 0.466 156 V N 1.094 121.019 119.914 0.017 0.000 3.141 156 V HA 0.659 4.787 4.120 0.014 0.000 0.312 156 V C -0.671 175.374 176.094 -0.082 0.000 1.157 156 V CA -1.237 61.040 62.300 -0.038 0.000 1.041 156 V CB 1.799 33.619 31.823 -0.004 0.000 1.071 156 V HN 0.712 8.902 8.190 -0.000 0.000 0.441 157 R N 1.515 121.889 120.500 -0.210 0.000 2.294 157 R HA 0.497 4.846 4.340 0.014 0.000 0.319 157 R C -0.743 175.493 176.300 -0.107 0.000 0.984 157 R CA -0.437 55.445 56.100 -0.362 0.000 0.861 157 R CB 1.847 31.544 30.300 -1.004 0.000 1.104 157 R HN 0.893 9.163 8.270 -0.000 0.000 0.451 158 Q N 3.379 123.180 119.800 0.001 0.000 2.303 158 Q HA 0.226 4.574 4.340 0.014 0.000 0.257 158 Q C -1.460 174.484 176.000 -0.093 0.000 0.941 158 Q CA -0.463 55.351 55.803 0.019 0.000 0.931 158 Q CB 0.757 29.532 28.738 0.062 0.000 1.215 158 Q HN 0.501 8.771 8.270 -0.000 0.000 0.437 159 Y N 2.195 122.561 120.300 0.110 0.000 2.377 159 Y HA 0.352 4.909 4.550 0.011 0.000 0.339 159 Y C -0.164 175.779 175.900 0.071 0.000 1.011 159 Y CA -0.742 57.422 58.100 0.106 0.000 1.093 159 Y CB 1.582 40.089 38.460 0.077 0.000 1.201 159 Y HN 0.583 8.863 8.280 -0.000 0.000 0.455 160 D N 1.463 121.976 120.400 0.189 0.000 2.272 160 D HA 0.181 4.829 4.640 0.014 0.000 0.247 160 D C -0.392 175.974 176.300 0.110 0.000 0.990 160 D CA -0.553 53.520 54.000 0.121 0.000 0.931 160 D CB 1.561 42.408 40.800 0.077 0.000 1.195 160 D HN 0.596 8.966 8.370 -0.000 0.000 0.477 161 Q N 0.020 119.867 119.800 0.077 0.000 2.451 161 Q HA -0.169 4.179 4.340 0.014 0.000 0.305 161 Q C -0.835 175.201 176.000 0.060 0.000 1.345 161 Q CA 0.311 56.151 55.803 0.060 0.000 0.854 161 Q CB -0.588 28.182 28.738 0.053 0.000 1.162 161 Q HN 0.336 8.606 8.270 -0.000 0.000 0.440 162 I N 1.391 121.998 120.570 0.062 0.000 2.353 162 I HA 0.187 4.365 4.170 0.014 0.000 0.293 162 I C 0.398 176.530 176.117 0.027 0.000 0.992 162 I CA -0.720 60.606 61.300 0.043 0.000 1.268 162 I CB 1.065 39.090 38.000 0.042 0.000 1.387 162 I HN 0.227 8.437 8.210 -0.000 0.000 0.478 163 L N 8.343 129.575 121.223 0.015 0.000 2.367 163 L HA 0.469 4.817 4.340 0.014 0.000 0.275 163 L C -0.503 176.371 176.870 0.007 0.000 1.129 163 L CA 0.506 55.353 54.840 0.012 0.000 0.839 163 L CB 0.429 42.492 42.059 0.008 0.000 1.133 163 L HN 0.548 8.778 8.230 -0.000 0.000 0.453 164 I N 3.969 124.547 120.570 0.013 0.000 2.692 164 I HA 0.381 4.559 4.170 0.014 0.000 0.293 164 I C -1.306 174.824 176.117 0.021 0.000 1.200 164 I CA -0.462 60.844 61.300 0.011 0.000 1.036 164 I CB 1.829 39.835 38.000 0.011 0.000 1.258 164 I HN 0.721 8.931 8.210 -0.000 0.000 0.421 165 E N 7.300 127.513 120.200 0.021 0.000 2.166 165 E HA 0.585 4.943 4.350 0.014 0.000 0.275 165 E C -1.436 175.189 176.600 0.042 0.000 0.941 165 E CA -0.717 55.704 56.400 0.035 0.000 0.784 165 E CB 1.727 31.442 29.700 0.025 0.000 1.115 165 E HN 0.500 8.860 8.360 -0.000 0.000 0.399 166 I N 3.887 124.498 120.570 0.068 0.000 2.411 166 I HA 0.179 4.357 4.170 0.014 0.000 0.284 166 I C -0.175 176.001 176.117 0.098 0.000 1.012 166 I CA -0.792 60.541 61.300 0.055 0.000 1.119 166 I CB 1.417 39.433 38.000 0.026 0.000 1.261 166 I HN 0.740 8.950 8.210 -0.000 0.000 0.448 167 C N 5.131 124.479 119.300 0.079 0.000 4.274 167 C HA -0.172 4.297 4.460 0.014 0.000 0.297 167 C C 1.652 176.755 174.990 0.188 0.000 1.446 167 C CA 0.792 59.878 59.018 0.113 0.000 2.016 167 C CB -2.413 25.384 27.740 0.094 0.000 1.273 167 C HN 1.316 9.546 8.230 -0.000 0.000 0.782 168 G N -1.513 107.356 108.800 0.115 0.000 2.225 168 G HA2 -0.259 3.709 3.960 0.014 0.000 0.254 168 G HA3 -0.259 3.709 3.960 0.014 0.000 0.254 168 G C -0.265 174.639 174.900 0.008 0.000 0.988 168 G CA 0.629 45.758 45.100 0.050 0.000 0.625 168 G HN 0.844 9.134 8.290 -0.000 0.000 0.527 169 H N 1.605 120.676 119.070 0.003 0.000 2.723 169 H HA 0.504 5.068 4.556 0.014 0.000 0.294 169 H C 0.616 175.946 175.328 0.003 0.000 1.079 169 H CA 0.044 56.094 56.048 0.003 0.000 1.411 169 H CB 0.685 30.449 29.762 0.004 0.000 1.439 169 H HN 0.275 8.555 8.280 -0.000 0.000 0.474 170 K N 2.454 122.891 120.400 0.061 0.000 2.368 170 K HA 0.558 4.886 4.320 0.014 0.000 0.282 170 K C -0.294 176.339 176.600 0.054 0.000 1.035 170 K CA -0.306 56.007 56.287 0.043 0.000 0.973 170 K CB 0.969 33.477 32.500 0.013 0.000 0.957 170 K HN 0.626 8.876 8.250 -0.000 0.000 0.474 171 A N 3.550 126.397 122.820 0.045 0.000 2.515 171 A HA 0.749 5.077 4.320 0.014 0.000 0.296 171 A C -1.029 176.573 177.584 0.030 0.000 1.094 171 A CA -0.856 51.205 52.037 0.039 0.000 0.718 171 A CB 1.100 20.125 19.000 0.040 0.000 1.307 171 A HN 0.680 8.830 8.150 -0.000 0.000 0.408 172 I N 1.184 121.772 120.570 0.029 0.000 2.497 172 I HA 0.608 4.786 4.170 0.014 0.000 0.284 172 I C 0.372 176.508 176.117 0.032 0.000 1.060 172 I CA -0.091 61.226 61.300 0.029 0.000 1.071 172 I CB 1.877 39.892 38.000 0.026 0.000 1.216 172 I HN 0.964 9.174 8.210 -0.000 0.000 0.442 173 G N 3.207 112.029 108.800 0.037 0.000 2.570 173 G HA2 0.373 4.342 3.960 0.014 0.000 0.310 173 G HA3 0.373 4.342 3.960 0.014 0.000 0.310 173 G C -1.184 173.749 174.900 0.056 0.000 1.266 173 G CA -0.414 44.711 45.100 0.042 0.000 0.825 173 G HN 0.245 8.535 8.290 -0.000 0.000 0.483 174 T N 0.582 115.170 114.554 0.057 0.000 2.814 174 T HA 0.492 4.850 4.350 0.014 0.000 0.297 174 T C -0.216 174.529 174.700 0.076 0.000 0.956 174 T CA 0.099 62.245 62.100 0.075 0.000 1.123 174 T CB 1.125 70.032 68.868 0.064 0.000 0.902 174 T HN 0.492 8.732 8.240 -0.000 0.000 0.528 175 V N 5.314 125.293 119.914 0.109 0.000 2.588 175 V HA 0.450 4.578 4.120 0.014 0.000 0.304 175 V C -0.136 176.045 176.094 0.146 0.000 1.042 175 V CA -0.923 61.435 62.300 0.096 0.000 0.877 175 V CB 1.686 33.548 31.823 0.066 0.000 0.996 175 V HN 0.725 8.915 8.190 -0.000 0.000 0.425 176 L N 4.683 125.964 121.223 0.096 0.000 2.334 176 L HA 0.744 5.092 4.340 0.014 0.000 0.275 176 L C -0.713 176.198 176.870 0.069 0.000 1.036 176 L CA -0.845 54.051 54.840 0.092 0.000 0.807 176 L CB 1.901 43.990 42.059 0.050 0.000 1.231 176 L HN 0.333 8.563 8.230 -0.000 0.000 0.438 177 V N 1.409 121.361 119.914 0.063 0.000 2.531 177 V HA 0.923 5.051 4.120 0.014 0.000 0.301 177 V C 0.227 176.292 176.094 -0.048 0.000 1.034 177 V CA -0.252 62.054 62.300 0.010 0.000 0.865 177 V CB 1.447 33.287 31.823 0.029 0.000 0.995 177 V HN 1.020 9.210 8.190 -0.000 0.000 0.424 178 G N 4.697 113.470 108.800 -0.045 0.000 2.427 178 G HA2 0.472 4.440 3.960 0.014 0.000 0.306 178 G HA3 0.472 4.440 3.960 0.014 0.000 0.306 178 G C -3.043 171.835 174.900 -0.036 0.000 1.280 178 G CA -0.494 44.574 45.100 -0.054 0.000 0.837 178 G HN 0.399 8.689 8.290 -0.000 0.000 0.482 179 P HA 0.159 4.579 4.420 -0.000 0.000 0.238 179 P C 0.238 177.529 177.300 -0.016 0.000 1.714 179 P CA 0.419 63.507 63.100 -0.019 0.000 0.908 179 P CB -0.303 31.389 31.700 -0.013 0.000 1.893 180 T N 1.101 115.644 114.554 -0.019 0.000 2.889 180 T HA 0.291 4.649 4.350 0.014 0.000 0.291 180 T C -1.410 173.279 174.700 -0.018 0.000 0.995 180 T CA -1.801 60.288 62.100 -0.019 0.000 1.092 180 T CB 0.744 69.601 68.868 -0.020 0.000 0.954 180 T HN -0.042 8.198 8.240 -0.000 0.000 0.506 181 P HA 0.074 4.494 4.420 -0.000 0.000 0.220 181 P C -0.180 177.111 177.300 -0.016 0.000 1.148 181 P CA 0.560 63.651 63.100 -0.016 0.000 0.803 181 P CB 0.050 31.740 31.700 -0.017 0.000 0.782 182 V N -5.528 114.376 119.914 -0.017 0.000 3.178 182 V HA 0.490 4.618 4.120 0.014 0.000 0.302 182 V C -1.170 174.914 176.094 -0.017 0.000 1.262 182 V CA -1.402 60.888 62.300 -0.016 0.000 1.030 182 V CB 1.863 33.676 31.823 -0.016 0.000 1.074 182 V HN -0.289 7.901 8.190 -0.000 0.000 0.438 183 N N 2.121 120.812 118.700 -0.015 0.000 2.475 183 N HA 0.541 5.290 4.740 0.014 0.000 0.267 183 N C -0.743 174.758 175.510 -0.014 0.000 1.169 183 N CA 0.268 53.309 53.050 -0.015 0.000 0.947 183 N CB 0.913 39.392 38.487 -0.014 0.000 1.061 183 N HN 0.742 9.122 8.380 -0.000 0.000 0.466 184 I N 3.019 123.580 120.570 -0.014 0.000 2.436 184 I HA 0.309 4.487 4.170 0.014 0.000 0.289 184 I C -0.366 175.744 176.117 -0.011 0.000 1.010 184 I CA -0.764 60.527 61.300 -0.015 0.000 1.098 184 I CB 1.822 39.811 38.000 -0.019 0.000 1.266 184 I HN 0.141 8.351 8.210 -0.000 0.000 0.434 185 I N 5.255 125.818 120.570 -0.012 0.000 2.307 185 I HA 0.393 4.571 4.170 0.014 0.000 0.289 185 I C 0.805 176.915 176.117 -0.011 0.000 1.021 185 I CA -0.020 61.275 61.300 -0.009 0.000 1.224 185 I CB 0.689 38.682 38.000 -0.011 0.000 1.376 185 I HN 0.628 8.838 8.210 -0.000 0.000 0.470 186 G N 5.619 114.414 108.800 -0.007 0.000 2.557 186 G HA2 0.384 4.352 3.960 0.014 0.000 0.302 186 G HA3 0.384 4.352 3.960 0.014 0.000 0.302 186 G C 0.876 175.773 174.900 -0.006 0.000 1.311 186 G CA -0.533 44.562 45.100 -0.008 0.000 1.030 186 G HN 0.572 8.862 8.290 -0.000 0.000 0.509 187 R N 0.151 120.647 120.500 -0.006 0.000 2.159 187 R HA -0.146 4.202 4.340 0.014 0.000 0.237 187 R C 2.404 178.705 176.300 0.001 0.000 1.131 187 R CA 1.478 57.575 56.100 -0.004 0.000 0.982 187 R CB -0.184 30.114 30.300 -0.003 0.000 0.868 187 R HN 0.713 8.983 8.270 -0.000 0.000 0.453 188 N N 1.248 119.951 118.700 0.005 0.000 2.149 188 N HA -0.198 4.550 4.740 0.014 0.000 0.188 188 N C 1.566 177.083 175.510 0.011 0.000 1.019 188 N CA 1.491 54.548 53.050 0.011 0.000 0.857 188 N CB -0.271 38.226 38.487 0.017 0.000 0.997 188 N HN 0.302 8.682 8.380 -0.000 0.000 0.426 189 L N -0.120 121.108 121.223 0.008 0.000 2.408 189 L HA 0.204 4.552 4.340 0.014 0.000 0.215 189 L C 2.455 179.323 176.870 -0.003 0.000 1.081 189 L CA 0.036 54.880 54.840 0.007 0.000 0.840 189 L CB -0.150 41.914 42.059 0.009 0.000 1.002 189 L HN 0.009 8.239 8.230 -0.000 0.000 0.468 190 L N 0.146 121.363 121.223 -0.010 0.000 2.083 190 L HA -0.168 4.180 4.340 0.014 0.000 0.209 190 L C 2.803 179.661 176.870 -0.020 0.000 1.083 190 L CA 1.877 56.704 54.840 -0.023 0.000 0.752 190 L CB -0.949 41.096 42.059 -0.022 0.000 0.899 190 L HN 0.439 8.669 8.230 -0.000 0.000 0.433 191 T N -3.635 110.914 114.554 -0.008 0.000 2.867 191 T HA -0.206 4.152 4.350 0.014 0.000 0.268 191 T C 1.778 176.479 174.700 0.002 0.000 1.057 191 T CA 0.830 62.928 62.100 -0.003 0.000 1.136 191 T CB -0.229 68.640 68.868 0.002 0.000 0.874 191 T HN 0.345 8.585 8.240 -0.000 0.000 0.466 192 Q N 0.841 120.646 119.800 0.007 0.000 2.167 192 Q HA 0.062 4.411 4.340 0.014 0.000 0.202 192 Q C 2.309 178.325 176.000 0.026 0.000 0.970 192 Q CA 1.364 57.178 55.803 0.019 0.000 0.855 192 Q CB -0.372 28.380 28.738 0.024 0.000 0.911 192 Q HN 0.855 9.125 8.270 -0.000 0.000 0.438 193 I N -4.342 116.231 120.570 0.005 0.000 3.793 193 I HA 0.342 4.521 4.170 0.014 0.000 0.315 193 I C 0.822 176.916 176.117 -0.039 0.000 1.275 193 I CA 0.528 61.823 61.300 -0.009 0.000 1.214 193 I CB 0.070 38.006 38.000 -0.107 0.000 1.018 193 I HN 0.119 8.329 8.210 -0.000 0.000 0.439 194 G N 1.556 110.345 108.800 -0.019 0.000 2.182 194 G HA2 -0.295 3.673 3.960 0.014 0.000 0.248 194 G HA3 -0.295 3.673 3.960 0.014 0.000 0.248 194 G C 0.160 175.037 174.900 -0.038 0.000 1.042 194 G CA 0.079 45.169 45.100 -0.016 0.000 0.775 194 G HN 0.591 8.881 8.290 -0.000 0.000 0.501 195 C N 1.784 121.054 119.300 -0.050 0.000 2.527 195 C HA 0.850 5.318 4.460 0.014 0.000 0.396 195 C C 1.154 176.128 174.990 -0.026 0.000 1.289 195 C CA 0.806 59.794 59.018 -0.050 0.000 2.047 195 C CB -0.141 27.564 27.740 -0.059 0.000 2.568 195 C HN 1.127 9.357 8.230 -0.000 0.000 0.573 196 T N 4.385 118.928 114.554 -0.019 0.000 2.865 196 T HA 0.618 4.976 4.350 0.014 0.000 0.294 196 T C -0.923 173.780 174.700 0.005 0.000 1.119 196 T CA -0.811 61.284 62.100 -0.008 0.000 1.007 196 T CB 0.984 69.845 68.868 -0.011 0.000 1.225 196 T HN 0.609 8.849 8.240 -0.000 0.000 0.515 197 L N 1.873 123.110 121.223 0.023 0.000 2.309 197 L HA 0.588 4.936 4.340 0.014 0.000 0.282 197 L C -0.104 176.810 176.870 0.072 0.000 1.036 197 L CA -0.886 53.992 54.840 0.063 0.000 0.806 197 L CB 1.185 43.304 42.059 0.099 0.000 1.220 197 L HN 0.695 8.925 8.230 -0.000 0.000 0.429 198 N N 3.687 122.451 118.700 0.107 0.000 2.235 198 N HA 0.679 5.427 4.740 0.014 0.000 0.293 198 N C -1.244 174.383 175.510 0.195 0.000 1.083 198 N CA -0.330 52.752 53.050 0.052 0.000 0.801 198 N CB 3.004 41.497 38.487 0.009 0.000 1.559 198 N HN 0.440 8.820 8.380 -0.000 0.000 0.472 199 F N 0.000 119.940 119.950 -0.016 0.000 2.286 199 F HA 0.000 4.535 4.527 0.014 0.000 0.279 199 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 199 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 199 F HN 0.000 8.300 8.300 -0.000 0.000 0.574