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 1ipg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMGSSTSGL KTTKIKFYYK DDIFALMLKG DTTYKELRSK IAPRIDTDNF DATA SEQUENCE KLQTKLFDGS GEEIKTDSQV SNIIQAKLKI SVHDI 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.903 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 A N 0.035 122.859 122.820 0.006 0.000 1.524 2 A HA -0.303 4.020 4.320 0.006 0.000 0.196 2 A C -0.319 177.268 177.584 0.006 0.000 1.263 2 A CA 0.701 52.741 52.037 0.006 0.000 0.624 2 A CB -0.921 18.082 19.000 0.005 0.000 1.151 2 A HN 0.301 8.455 8.150 0.007 0.000 0.179 3 M N 2.541 122.145 119.600 0.006 0.000 4.445 3 M HA 0.170 4.653 4.480 0.005 0.000 0.516 3 M C 0.286 176.589 176.300 0.006 0.000 2.177 3 M CA -0.307 54.997 55.300 0.006 0.000 0.440 3 M CB -0.379 32.224 32.600 0.006 0.000 1.599 3 M HN -0.005 8.289 8.290 0.006 0.000 0.571 4 G N 1.378 110.181 108.800 0.006 0.000 2.253 4 G HA2 -0.308 3.655 3.960 0.006 0.000 0.251 4 G HA3 -0.308 3.656 3.960 0.006 0.000 0.251 4 G C -0.764 174.140 174.900 0.007 0.000 0.998 4 G CA 0.532 45.636 45.100 0.006 0.000 0.621 4 G HN 0.413 8.706 8.290 0.006 0.000 0.524 5 S N -2.638 113.066 115.700 0.007 0.000 5.361 5 S HA -0.056 4.419 4.470 0.009 0.000 0.140 5 S C -0.802 173.804 174.600 0.009 0.000 1.100 5 S CA 0.064 58.269 58.200 0.009 0.000 1.373 5 S CB 0.682 63.887 63.200 0.009 0.000 1.803 5 S HN -0.517 7.687 8.310 0.007 0.110 0.495 6 S N 3.234 118.940 115.700 0.009 0.000 3.275 6 S HA -0.291 4.185 4.470 0.009 0.000 0.385 6 S C -0.556 174.050 174.600 0.011 0.000 0.887 6 S CA 0.527 58.733 58.200 0.009 0.000 1.346 6 S CB -1.179 62.026 63.200 0.008 0.000 0.955 6 S HN 0.086 8.401 8.310 0.009 0.000 0.587 7 T N -4.521 110.040 114.554 0.012 0.000 3.247 7 T HA -0.372 3.987 4.350 0.015 0.000 0.434 7 T C 0.001 174.710 174.700 0.014 0.000 0.770 7 T CA 0.202 62.310 62.100 0.014 0.000 2.236 7 T CB 0.548 69.424 68.868 0.014 0.000 1.678 7 T HN -0.097 8.150 8.240 0.012 0.000 0.645 8 S N 1.206 116.914 115.700 0.014 0.000 2.369 8 S HA -0.312 4.165 4.470 0.012 0.000 0.225 8 S C 1.635 176.244 174.600 0.014 0.000 1.043 8 S CA 2.190 60.398 58.200 0.013 0.000 1.074 8 S CB 0.190 63.398 63.200 0.014 0.000 0.962 8 S HN -0.129 8.190 8.310 0.014 0.000 0.433 9 G N -0.621 108.189 108.800 0.017 0.000 2.985 9 G HA2 -0.042 3.928 3.960 0.016 0.000 0.282 9 G HA3 -0.042 3.930 3.960 0.020 0.000 0.282 9 G C -0.993 173.918 174.900 0.018 0.000 0.791 9 G CA -0.899 44.211 45.100 0.018 0.000 1.934 9 G HN 0.034 8.335 8.290 0.018 0.000 0.563 10 L N 0.675 121.907 121.223 0.015 0.000 6.667 10 L HA -0.449 3.898 4.340 0.013 0.000 0.054 10 L C -0.220 176.660 176.870 0.017 0.000 1.557 10 L CA 1.637 56.486 54.840 0.014 0.000 1.756 10 L CB -0.946 41.122 42.059 0.014 0.000 2.627 10 L HN -0.443 7.761 8.230 0.013 0.034 1.029 11 K N -2.650 117.760 120.400 0.017 0.000 2.760 11 K HA 0.123 4.455 4.320 0.019 0.000 0.285 11 K C -0.389 176.225 176.600 0.024 0.000 1.016 11 K CA -1.109 55.190 56.287 0.019 0.000 1.087 11 K CB 0.396 32.907 32.500 0.018 0.000 1.427 11 K HN 0.005 8.265 8.250 0.016 0.000 0.524 12 T N 0.756 115.326 114.554 0.027 0.000 2.905 12 T HA -0.277 4.324 4.350 0.037 -0.229 0.299 12 T C 0.581 175.303 174.700 0.037 0.000 1.024 12 T CA 1.504 63.625 62.100 0.035 0.000 1.151 12 T CB 0.010 68.900 68.868 0.037 0.000 0.987 12 T HN -0.146 8.109 8.240 0.025 0.000 0.535 13 T N 7.380 121.961 114.554 0.044 0.000 2.794 13 T HA -0.025 4.344 4.350 0.032 0.000 0.296 13 T C -0.914 173.817 174.700 0.051 0.000 0.949 13 T CA 1.362 63.486 62.100 0.041 0.000 1.101 13 T CB 1.001 69.894 68.868 0.041 0.000 0.905 13 T HN 0.107 8.376 8.240 0.048 0.000 0.516 14 K N 9.263 129.686 120.400 0.039 0.000 2.273 14 K HA 0.193 4.689 4.320 0.066 -0.136 0.287 14 K C -0.841 175.776 176.600 0.028 0.000 1.089 14 K CA -0.315 55.999 56.287 0.045 0.000 0.909 14 K CB 0.397 32.918 32.500 0.034 0.000 1.123 14 K HN 0.442 8.709 8.250 0.030 0.000 0.473 15 I N 6.845 127.441 120.570 0.043 0.000 2.382 15 I HA 0.200 4.320 4.170 -0.083 0.000 0.285 15 I C -1.379 174.687 176.117 -0.086 0.000 1.007 15 I CA -1.328 59.934 61.300 -0.062 0.000 1.142 15 I CB 1.189 39.119 38.000 -0.117 0.000 1.289 15 I HN 0.441 8.712 8.210 0.102 0.000 0.453 16 K N 7.353 127.691 120.400 -0.102 0.000 2.310 16 K HA 0.333 4.828 4.320 -0.097 -0.233 0.290 16 K C -0.206 176.259 176.600 -0.225 0.000 1.077 16 K CA -0.927 55.292 56.287 -0.112 0.000 0.922 16 K CB 0.322 32.804 32.500 -0.029 0.000 1.057 16 K HN 0.463 8.673 8.250 -0.067 0.000 0.479 17 F N 4.271 123.854 119.950 -0.611 0.000 2.378 17 F HA 0.050 4.581 4.527 -0.151 -0.094 0.319 17 F C 0.540 176.063 175.800 -0.462 0.000 1.155 17 F CA -0.053 57.570 58.000 -0.628 0.000 1.157 17 F CB 1.939 40.029 39.000 -1.517 0.000 1.252 17 F HN 0.102 8.068 8.300 -0.393 0.098 0.550 18 Y N -0.974 119.263 120.300 -0.105 0.000 2.584 18 Y HA 0.138 4.672 4.550 -0.028 0.000 0.358 18 Y C -0.587 175.368 175.900 0.093 0.000 1.028 18 Y CA -1.367 56.716 58.100 -0.027 0.000 1.148 18 Y CB 0.039 38.459 38.460 -0.066 0.000 1.126 18 Y HN 0.251 8.655 8.280 0.318 0.066 0.658 19 Y N 5.633 126.048 120.300 0.191 0.000 2.531 19 Y HA 0.165 4.960 4.550 0.097 -0.187 0.347 19 Y C -0.622 175.324 175.900 0.077 0.000 1.024 19 Y CA -0.845 57.356 58.100 0.169 0.000 1.306 19 Y CB -0.358 38.266 38.460 0.272 0.000 1.149 19 Y HN -0.362 8.194 8.280 0.461 0.000 0.527 20 K N 5.907 126.076 120.400 -0.384 0.000 1.939 20 K HA -0.447 3.729 4.320 -0.240 0.000 0.165 20 K C -0.715 175.816 176.600 -0.114 0.000 1.508 20 K CA 1.969 58.058 56.287 -0.330 0.000 0.525 20 K CB -1.396 30.778 32.500 -0.543 0.000 0.615 20 K HN -0.181 7.875 8.250 -0.325 0.000 0.888 21 D N 1.114 121.458 120.400 -0.093 0.000 2.349 21 D HA 0.069 4.714 4.640 0.007 0.000 0.215 21 D C -0.282 176.010 176.300 -0.015 0.000 1.016 21 D CA 0.787 54.773 54.000 -0.024 0.000 0.870 21 D CB -0.055 40.732 40.800 -0.022 0.000 0.917 21 D HN 0.084 8.374 8.370 -0.134 0.000 0.524 22 D N -0.925 119.471 120.400 -0.007 0.000 2.229 22 D HA 0.188 4.834 4.640 0.010 0.000 0.249 22 D C -1.711 174.623 176.300 0.058 0.000 1.027 22 D CA -0.046 53.978 54.000 0.040 0.000 0.923 22 D CB 2.167 43.024 40.800 0.095 0.000 1.174 22 D HN -0.313 7.971 8.370 -0.040 0.062 0.443 23 I N -1.066 119.505 120.570 0.002 0.000 2.769 23 I HA 0.129 4.298 4.170 -0.155 -0.092 0.298 23 I C -1.156 174.990 176.117 0.049 0.000 1.128 23 I CA -0.964 60.234 61.300 -0.170 0.000 1.031 23 I CB 3.534 41.144 38.000 -0.650 0.000 1.235 23 I HN -0.051 8.163 8.210 0.007 0.000 0.423 24 F N 3.204 123.125 119.950 -0.048 0.000 2.922 24 F HA 0.572 5.081 4.527 -0.031 0.000 0.345 24 F C -2.404 173.449 175.800 0.088 0.000 1.209 24 F CA -2.549 55.451 58.000 -0.001 0.000 1.018 24 F CB 1.713 40.699 39.000 -0.023 0.000 1.472 24 F HN -0.166 7.634 8.300 -0.833 0.000 0.521 25 A N -2.249 120.734 122.820 0.271 0.000 2.520 25 A HA 0.735 5.395 4.320 0.172 -0.236 0.298 25 A C -2.649 175.110 177.584 0.291 0.000 1.051 25 A CA -0.933 51.226 52.037 0.204 0.000 0.690 25 A CB 2.664 21.727 19.000 0.104 0.000 1.281 25 A HN 0.004 8.389 8.150 0.393 0.000 0.402 26 L N 0.028 121.449 121.223 0.330 0.000 2.362 26 L HA 0.529 4.986 4.340 0.194 0.000 0.271 26 L C -1.295 175.686 176.870 0.185 0.000 1.002 26 L CA -1.126 53.876 54.840 0.269 0.000 0.818 26 L CB 4.324 46.608 42.059 0.375 0.000 1.298 26 L HN 0.156 8.595 8.230 0.347 0.000 0.420 27 M N 3.361 123.036 119.600 0.124 0.000 2.047 27 M HA 0.398 5.194 4.480 0.090 -0.262 0.342 27 M C -1.201 175.149 176.300 0.082 0.000 1.058 27 M CA -1.732 53.621 55.300 0.089 0.000 0.991 27 M CB 0.273 32.910 32.600 0.063 0.000 1.474 27 M HN 0.142 8.497 8.290 0.108 0.000 0.419 28 L N 3.536 124.811 121.223 0.087 0.000 2.281 28 L HA 0.267 4.652 4.340 0.075 0.000 0.285 28 L C 0.877 177.780 176.870 0.055 0.000 1.074 28 L CA -1.476 53.410 54.840 0.077 0.000 0.817 28 L CB -0.758 41.355 42.059 0.090 0.000 1.168 28 L HN 0.021 8.305 8.230 0.091 0.000 0.434 29 K N 3.923 124.350 120.400 0.046 0.000 2.525 29 K HA -0.262 4.078 4.320 0.034 0.000 0.192 29 K C 0.359 176.980 176.600 0.035 0.000 1.029 29 K CA 1.149 57.457 56.287 0.036 0.000 1.029 29 K CB 0.484 33.001 32.500 0.029 0.000 0.814 29 K HN 0.574 8.852 8.250 0.046 0.000 0.503 30 G N -3.008 105.817 108.800 0.041 0.000 2.253 30 G HA2 -0.285 3.699 3.960 0.041 0.000 0.209 30 G HA3 -0.285 3.694 3.960 0.032 0.000 0.209 30 G C -1.492 173.432 174.900 0.040 0.000 0.997 30 G CA 0.418 45.541 45.100 0.038 0.000 0.640 30 G HN -0.490 7.742 8.290 0.048 0.087 0.496 31 D N -2.516 117.908 120.400 0.039 0.000 2.392 31 D HA 0.131 4.793 4.640 0.037 0.000 0.206 31 D C -0.441 175.887 176.300 0.047 0.000 1.046 31 D CA -0.389 53.633 54.000 0.038 0.000 0.865 31 D CB -0.323 40.495 40.800 0.030 0.000 0.969 31 D HN 0.024 8.346 8.370 0.038 0.071 0.509 32 T N 1.811 116.397 114.554 0.054 0.000 2.867 32 T HA -0.203 4.178 4.350 0.051 0.000 0.290 32 T C -0.599 174.147 174.700 0.077 0.000 1.025 32 T CA 1.714 63.852 62.100 0.064 0.000 1.146 32 T CB 0.200 69.117 68.868 0.082 0.000 1.024 32 T HN -0.430 7.841 8.240 0.052 0.000 0.519 33 T N 1.477 116.076 114.554 0.074 0.000 2.876 33 T HA 0.203 4.620 4.350 0.111 0.000 0.277 33 T C 0.013 174.796 174.700 0.138 0.000 0.997 33 T CA -3.157 59.004 62.100 0.102 0.000 0.966 33 T CB 2.473 71.392 68.868 0.084 0.000 1.312 33 T HN -0.486 7.787 8.240 0.055 0.000 0.598 34 Y N 1.196 121.528 120.300 0.053 0.000 2.286 34 Y HA -0.214 4.389 4.550 0.088 0.000 0.293 34 Y C 1.645 177.575 175.900 0.050 0.000 1.124 34 Y CA 3.432 61.568 58.100 0.061 0.000 1.178 34 Y CB 0.538 39.023 38.460 0.042 0.000 1.010 34 Y HN 0.098 8.816 8.280 0.259 -0.283 0.536 35 K N -1.729 118.639 120.400 -0.053 0.000 2.103 35 K HA -0.338 3.800 4.320 -0.304 0.000 0.204 35 K C 2.107 178.639 176.600 -0.114 0.000 1.052 35 K CA 3.505 59.707 56.287 -0.141 0.000 0.945 35 K CB -0.311 32.187 32.500 -0.004 0.000 0.722 35 K HN -0.003 8.322 8.250 0.124 0.000 0.443 36 E N 0.206 120.380 120.200 -0.044 0.000 2.051 36 E HA -0.290 4.044 4.350 -0.028 0.000 0.192 36 E C 2.179 178.752 176.600 -0.044 0.000 0.991 36 E CA 3.013 59.397 56.400 -0.026 0.000 0.799 36 E CB -0.301 29.404 29.700 0.008 0.000 0.748 36 E HN -0.489 7.868 8.360 -0.005 0.000 0.449 37 L N -1.205 119.992 121.223 -0.043 0.000 2.046 37 L HA -0.357 3.978 4.340 -0.008 0.000 0.208 37 L C 1.748 178.571 176.870 -0.079 0.000 1.077 37 L CA 2.855 57.678 54.840 -0.030 0.000 0.747 37 L CB -0.182 41.912 42.059 0.059 0.000 0.896 37 L HN -0.276 7.935 8.230 -0.031 0.000 0.432 38 R N -1.653 118.742 120.500 -0.175 0.000 2.091 38 R HA -0.433 3.952 4.340 0.075 0.000 0.238 38 R C 2.456 178.798 176.300 0.070 0.000 1.136 38 R CA 3.877 59.923 56.100 -0.088 0.000 0.959 38 R CB -0.270 29.830 30.300 -0.335 0.000 0.856 38 R HN -0.169 7.836 8.270 -0.289 0.091 0.437 39 S N -3.010 112.673 115.700 -0.027 0.000 2.522 39 S HA -0.056 4.414 4.470 0.000 0.000 0.227 39 S C 0.853 175.404 174.600 -0.082 0.000 0.986 39 S CA 2.223 60.405 58.200 -0.030 0.000 0.929 39 S CB -0.198 62.979 63.200 -0.039 0.000 0.769 39 S HN -0.224 7.957 8.310 -0.067 0.088 0.529 40 K N -0.472 119.868 120.400 -0.100 0.000 2.356 40 K HA -0.084 4.152 4.320 -0.140 0.000 0.195 40 K C 0.854 177.284 176.600 -0.283 0.000 1.037 40 K CA 2.110 58.306 56.287 -0.152 0.000 1.014 40 K CB 0.702 33.140 32.500 -0.104 0.000 0.815 40 K HN -0.498 7.514 8.250 -0.078 0.191 0.507 41 I N -2.104 118.275 120.570 -0.318 0.000 3.172 41 I HA -0.071 3.653 4.170 -0.744 0.000 0.278 41 I C 0.575 176.180 176.117 -0.854 0.000 1.174 41 I CA 1.213 62.149 61.300 -0.607 0.000 1.445 41 I CB 1.075 38.805 38.000 -0.450 0.000 1.175 41 I HN -0.298 7.664 8.210 -0.170 0.147 0.447 42 A N 0.376 122.802 122.820 -0.655 0.000 1.896 42 A HA -0.173 3.456 4.320 -1.284 -0.079 0.220 42 A C -0.945 176.324 177.584 -0.526 0.000 1.206 42 A CA 4.799 56.449 52.037 -0.646 0.000 0.647 42 A CB -2.611 16.357 19.000 -0.054 0.000 0.828 42 A HN 0.002 8.011 8.150 -0.236 0.000 0.455 43 P HA -0.051 4.215 4.420 -0.257 0.000 0.222 43 P C 0.604 177.657 177.300 -0.411 0.000 1.153 43 P CA 1.883 64.793 63.100 -0.316 0.000 0.798 43 P CB -0.522 31.040 31.700 -0.229 0.000 0.796 44 R N -4.685 115.464 120.500 -0.584 0.000 2.313 44 R HA -0.071 3.940 4.340 -0.549 0.000 0.199 44 R C 0.500 176.307 176.300 -0.822 0.000 0.958 44 R CA 0.606 56.257 56.100 -0.748 0.000 1.047 44 R CB -0.244 29.368 30.300 -1.146 0.000 0.955 44 R HN -0.739 7.023 8.270 -0.614 0.139 0.481 45 I N -2.082 117.986 120.570 -0.837 0.000 3.339 45 I HA -0.031 3.492 4.170 -1.078 0.000 0.285 45 I C -0.751 175.075 176.117 -0.486 0.000 1.201 45 I CA 1.384 62.094 61.300 -0.984 0.000 1.434 45 I CB 0.875 38.016 38.000 -1.432 0.000 1.152 45 I HN -0.192 7.340 8.210 -0.790 0.204 0.443 46 D N -6.000 114.176 120.400 -0.374 0.000 2.926 46 D HA -0.253 4.288 4.640 -0.165 0.000 0.199 46 D C -0.955 175.267 176.300 -0.130 0.000 0.996 46 D CA 1.736 55.629 54.000 -0.177 0.000 1.001 46 D CB -1.188 39.572 40.800 -0.065 0.000 1.060 46 D HN -0.176 7.922 8.370 -0.454 0.000 0.444 47 T N -2.412 112.022 114.554 -0.201 0.000 2.812 47 T HA 0.272 4.612 4.350 -0.016 0.000 0.294 47 T C -2.113 172.586 174.700 -0.001 0.000 1.159 47 T CA -2.049 60.018 62.100 -0.056 0.000 1.008 47 T CB 1.595 70.484 68.868 0.035 0.000 1.289 47 T HN -0.806 7.150 8.240 -0.381 0.056 0.514 48 D N -0.364 120.117 120.400 0.136 0.000 2.441 48 D HA 0.111 4.936 4.640 0.308 0.000 0.210 48 D C -1.110 175.378 176.300 0.313 0.000 1.102 48 D CA 0.148 54.290 54.000 0.238 0.000 0.840 48 D CB 1.189 42.049 40.800 0.101 0.000 0.990 48 D HN 0.246 8.683 8.370 0.112 0.000 0.505 49 N N 1.323 120.213 118.700 0.318 0.000 2.524 49 N HA 0.304 4.997 4.740 -0.078 0.000 0.261 49 N C -2.065 173.638 175.510 0.321 0.000 0.998 49 N CA -0.086 53.053 53.050 0.148 0.000 0.915 49 N CB 2.165 40.706 38.487 0.091 0.000 1.187 49 N HN -0.302 8.251 8.380 0.288 0.000 0.507 50 F N -0.757 119.218 119.950 0.042 0.000 2.715 50 F HA 0.755 5.553 4.527 0.156 -0.177 0.318 50 F C -2.004 173.884 175.800 0.146 0.000 1.141 50 F CA -2.557 55.502 58.000 0.097 0.000 0.950 50 F CB 3.312 42.309 39.000 -0.006 0.000 1.374 50 F HN -0.094 7.697 8.300 -0.849 0.000 0.477 51 K N -1.629 118.975 120.400 0.340 0.000 2.371 51 K HA 0.406 4.810 4.320 0.141 0.000 0.251 51 K C -1.533 175.309 176.600 0.403 0.000 0.934 51 K CA -1.284 55.163 56.287 0.267 0.000 0.798 51 K CB 3.142 35.784 32.500 0.237 0.000 1.204 51 K HN 0.231 8.779 8.250 0.497 0.000 0.427 52 L N 2.860 124.303 121.223 0.367 0.000 2.341 52 L HA 0.884 5.752 4.340 0.446 -0.261 0.278 52 L C -0.586 176.455 176.870 0.285 0.000 1.005 52 L CA -1.324 53.761 54.840 0.409 0.000 0.818 52 L CB 1.781 44.144 42.059 0.507 0.000 1.259 52 L HN 0.591 9.011 8.230 0.318 0.000 0.418 53 Q N -0.885 119.048 119.800 0.222 0.000 2.587 53 Q HA 0.570 5.205 4.340 0.105 -0.232 0.293 53 Q C -0.084 175.937 176.000 0.035 0.000 1.083 53 Q CA -2.516 53.358 55.803 0.118 0.000 0.792 53 Q CB 4.285 33.091 28.738 0.114 0.000 1.484 53 Q HN 0.177 8.590 8.270 0.238 0.000 0.446 54 T N 0.842 115.393 114.554 -0.005 0.000 3.455 54 T HA -0.066 4.237 4.350 -0.078 0.000 0.286 54 T C -0.226 174.422 174.700 -0.087 0.000 1.157 54 T CA 0.452 62.520 62.100 -0.053 0.000 1.090 54 T CB -0.795 68.051 68.868 -0.037 0.000 1.112 54 T HN 0.242 8.285 8.240 0.004 0.199 0.779 55 K N 6.311 126.630 120.400 -0.135 0.000 2.364 55 K HA -0.348 3.857 4.320 -0.192 0.000 0.265 55 K C -1.057 175.436 176.600 -0.179 0.000 1.189 55 K CA 1.595 57.750 56.287 -0.219 0.000 1.224 55 K CB -0.264 31.986 32.500 -0.417 0.000 0.813 55 K HN 0.065 8.205 8.250 -0.137 0.029 0.490 56 L N 2.192 123.322 121.223 -0.155 0.000 2.292 56 L HA -0.194 4.144 4.340 -0.004 0.000 0.196 56 L C -0.084 176.805 176.870 0.031 0.000 1.246 56 L CA 2.260 57.066 54.840 -0.057 0.000 0.864 56 L CB 0.803 42.803 42.059 -0.097 0.000 1.044 56 L HN 0.189 8.309 8.230 -0.185 0.000 0.504 57 F N -7.190 112.705 119.950 -0.091 0.000 2.460 57 F HA 0.042 4.504 4.527 -0.108 0.000 0.386 57 F C 0.344 176.108 175.800 -0.059 0.000 0.812 57 F CA -0.010 57.941 58.000 -0.082 0.000 0.961 57 F CB 0.820 39.786 39.000 -0.056 0.000 1.034 57 F HN -0.308 7.647 8.300 -0.576 0.000 0.620 58 D N 1.602 121.202 120.400 -1.334 0.000 2.137 58 D HA -0.171 4.321 4.640 -0.246 0.000 0.202 58 D C 0.372 176.477 176.300 -0.325 0.000 0.970 58 D CA 1.317 54.903 54.000 -0.690 0.000 0.837 58 D CB 0.069 40.350 40.800 -0.866 0.000 0.981 58 D HN 0.083 7.006 8.370 -2.411 0.000 0.475 59 G N -1.142 107.459 108.800 -0.332 0.000 4.213 59 G HA2 0.008 3.914 3.960 -0.089 0.000 0.206 59 G HA3 0.008 3.902 3.960 -0.109 0.000 0.206 59 G C -1.505 173.336 174.900 -0.099 0.000 1.421 59 G CA -0.084 44.931 45.100 -0.142 0.000 0.997 59 G HN 0.073 8.080 8.290 -0.472 0.000 0.456 60 S N -1.631 113.988 115.700 -0.135 0.000 2.661 60 S HA 0.212 4.635 4.470 -0.078 0.000 0.268 60 S C -1.476 173.062 174.600 -0.103 0.000 1.162 60 S CA -0.468 57.691 58.200 -0.067 0.000 0.817 60 S CB 2.245 65.480 63.200 0.059 0.000 1.141 60 S HN -0.916 7.273 8.310 -0.200 0.000 0.477 61 G N -1.366 107.398 108.800 -0.060 0.000 3.195 61 G HA2 0.282 4.200 3.960 -0.071 0.000 0.217 61 G HA3 0.282 4.296 3.960 -0.052 -0.085 0.217 61 G C -1.758 173.126 174.900 -0.026 0.000 1.166 61 G CA -0.564 44.503 45.100 -0.055 0.000 0.812 61 G HN 0.006 8.342 8.290 -0.031 -0.064 0.617 62 E N 0.271 120.459 120.200 -0.020 0.000 2.868 62 E HA -0.366 3.973 4.350 -0.019 0.000 0.246 62 E C -0.417 176.184 176.600 0.002 0.000 0.962 62 E CA 0.634 57.026 56.400 -0.014 0.000 0.955 62 E CB 0.642 30.334 29.700 -0.013 0.000 0.903 62 E HN -0.325 8.021 8.360 -0.022 0.000 0.524 63 E N 5.837 126.038 120.200 0.002 0.000 1.881 63 E HA -0.212 4.278 4.350 0.068 -0.100 0.264 63 E C -0.311 176.300 176.600 0.018 0.000 1.243 63 E CA -0.295 56.124 56.400 0.031 0.000 0.965 63 E CB -0.337 29.374 29.700 0.018 0.000 1.055 63 E HN 0.305 8.658 8.360 -0.012 0.000 0.412 64 I N 7.685 128.295 120.570 0.066 0.000 3.015 64 I HA -0.419 3.750 4.170 -0.001 0.000 0.309 64 I C -1.128 174.929 176.117 -0.099 0.000 1.229 64 I CA 2.070 63.407 61.300 0.061 0.000 1.430 64 I CB 0.235 38.366 38.000 0.219 0.000 1.347 64 I HN -0.140 8.125 8.210 0.091 0.000 0.544 65 K N 3.602 123.714 120.400 -0.480 0.000 2.603 65 K HA 0.157 3.121 4.320 -2.260 0.000 0.195 65 K C -1.619 174.240 176.600 -1.235 0.000 1.213 65 K CA -0.438 55.125 56.287 -1.206 0.000 1.084 65 K CB 1.666 33.864 32.500 -0.504 0.000 0.981 65 K HN 0.135 8.195 8.250 -0.316 0.000 0.577 66 T N -5.387 108.755 114.554 -0.686 0.000 2.932 66 T HA 0.198 4.403 4.350 -0.241 0.000 0.318 66 T C -0.193 174.515 174.700 0.012 0.000 1.265 66 T CA -1.867 60.080 62.100 -0.254 0.000 1.036 66 T CB 3.201 71.977 68.868 -0.153 0.000 1.209 66 T HN -0.743 7.220 8.240 -0.461 0.000 0.484 67 D N 4.170 124.632 120.400 0.104 0.000 2.280 67 D HA -0.379 4.466 4.640 0.194 -0.088 0.206 67 D C 1.881 178.230 176.300 0.082 0.000 0.988 67 D CA 3.631 57.709 54.000 0.130 0.000 0.886 67 D CB -0.319 40.539 40.800 0.097 0.000 0.914 67 D HN 0.517 8.940 8.370 0.089 0.000 0.473 68 S N -2.515 113.210 115.700 0.041 0.000 2.388 68 S HA -0.131 4.360 4.470 0.034 0.000 0.223 68 S C 1.559 176.177 174.600 0.029 0.000 1.034 68 S CA 2.604 60.821 58.200 0.027 0.000 0.963 68 S CB -0.274 62.930 63.200 0.006 0.000 0.827 68 S HN -0.051 8.218 8.310 0.019 0.053 0.481 69 Q N 1.468 121.277 119.800 0.015 0.000 2.124 69 Q HA -0.321 4.025 4.340 0.011 0.000 0.202 69 Q C 2.389 178.430 176.000 0.069 0.000 0.977 69 Q CA 3.138 58.954 55.803 0.021 0.000 0.850 69 Q CB 0.142 28.873 28.738 -0.013 0.000 0.901 69 Q HN -0.702 7.476 8.270 -0.009 0.086 0.429 70 V N 0.690 120.677 119.914 0.122 0.000 2.323 70 V HA -0.471 3.745 4.120 0.159 0.000 0.244 70 V C 1.927 178.082 176.094 0.103 0.000 1.041 70 V CA 4.285 66.678 62.300 0.156 0.000 1.025 70 V CB -0.267 31.691 31.823 0.224 0.000 0.656 70 V HN -0.103 8.158 8.190 0.130 0.008 0.451 71 S N -1.027 114.725 115.700 0.086 0.000 2.469 71 S HA -0.363 4.146 4.470 0.066 0.000 0.238 71 S C 1.575 176.202 174.600 0.044 0.000 0.998 71 S CA 3.664 61.901 58.200 0.062 0.000 0.957 71 S CB -0.340 62.891 63.200 0.053 0.000 0.764 71 S HN -0.209 8.157 8.310 0.093 0.000 0.514 72 N N 2.098 120.822 118.700 0.040 0.000 2.251 72 N HA -0.158 4.594 4.740 0.020 0.000 0.181 72 N C 1.766 177.288 175.510 0.019 0.000 1.019 72 N CA 2.878 55.943 53.050 0.024 0.000 0.862 72 N CB 0.106 38.603 38.487 0.017 0.000 0.992 72 N HN -0.205 8.025 8.380 0.049 0.180 0.429 73 I N 0.093 120.677 120.570 0.023 0.000 2.916 73 I HA -0.372 3.792 4.170 -0.011 0.000 0.267 73 I C 1.554 177.677 176.117 0.010 0.000 1.263 73 I CA 3.376 64.677 61.300 0.003 0.000 1.471 73 I CB -0.072 37.925 38.000 -0.006 0.000 1.089 73 I HN -0.077 8.075 8.210 0.038 0.081 0.468 74 I N -0.766 119.823 120.570 0.032 0.000 2.400 74 I HA -0.428 3.766 4.170 0.039 0.000 0.248 74 I C 0.658 176.790 176.117 0.026 0.000 1.109 74 I CA 2.838 64.161 61.300 0.038 0.000 1.425 74 I CB 0.229 38.261 38.000 0.053 0.000 1.094 74 I HN -0.231 7.902 8.210 0.039 0.100 0.425 75 Q N -3.156 116.658 119.800 0.023 0.000 2.389 75 Q HA -0.154 4.197 4.340 0.018 0.000 0.204 75 Q C 0.911 176.917 176.000 0.011 0.000 0.944 75 Q CA 1.857 57.670 55.803 0.017 0.000 0.908 75 Q CB 1.115 29.863 28.738 0.016 0.000 1.002 75 Q HN -0.467 7.729 8.270 0.025 0.089 0.493 76 A N -2.593 120.231 122.820 0.007 0.000 2.469 76 A HA 0.195 4.516 4.320 0.002 0.000 0.245 76 A C -1.756 175.825 177.584 -0.005 0.000 1.221 76 A CA -0.400 51.637 52.037 0.001 0.000 0.946 76 A CB 0.811 19.810 19.000 -0.001 0.000 1.049 76 A HN -0.233 7.879 8.150 0.009 0.043 0.529 77 K N -1.176 119.221 120.400 -0.005 0.000 5.294 77 K HA -0.392 4.005 4.320 -0.016 -0.087 0.344 77 K C -1.758 174.822 176.600 -0.034 0.000 0.909 77 K CA 0.608 56.886 56.287 -0.015 0.000 1.081 77 K CB -1.564 30.933 32.500 -0.005 0.000 1.814 77 K HN -0.657 7.428 8.250 0.002 0.166 0.407 78 L N 2.017 123.205 121.223 -0.058 0.000 2.317 78 L HA 0.096 4.401 4.340 -0.058 0.000 0.281 78 L C -0.157 176.629 176.870 -0.139 0.000 1.024 78 L CA -1.756 53.037 54.840 -0.079 0.000 0.810 78 L CB 1.633 43.649 42.059 -0.071 0.000 1.240 78 L HN -0.293 7.902 8.230 -0.059 0.000 0.427 79 K N 2.445 122.768 120.400 -0.128 0.000 2.412 79 K HA -0.182 4.132 4.320 -0.131 -0.073 0.281 79 K C -0.778 175.671 176.600 -0.251 0.000 1.027 79 K CA 0.876 57.072 56.287 -0.152 0.000 0.989 79 K CB -0.015 32.400 32.500 -0.142 0.000 0.935 79 K HN 0.282 8.474 8.250 -0.098 0.000 0.475 80 I N 3.904 124.237 120.570 -0.396 0.000 2.488 80 I HA 0.522 4.760 4.170 -0.256 -0.222 0.299 80 I C 0.263 176.319 176.117 -0.102 0.000 0.984 80 I CA -1.713 59.336 61.300 -0.419 0.000 1.250 80 I CB 1.853 39.160 38.000 -1.154 0.000 1.389 80 I HN 0.084 7.898 8.210 -0.492 0.101 0.488 81 S N 5.159 120.874 115.700 0.025 0.000 2.454 81 S HA 0.257 4.903 4.470 0.170 -0.073 0.306 81 S C -1.566 173.151 174.600 0.196 0.000 1.100 81 S CA -1.089 57.171 58.200 0.100 0.000 1.087 81 S CB 1.637 64.865 63.200 0.048 0.000 1.019 81 S HN 0.182 8.404 8.310 0.029 0.105 0.480 82 V N 5.766 125.801 119.914 0.201 0.000 2.417 82 V HA 0.848 5.515 4.120 0.449 -0.278 0.291 82 V C -0.036 176.184 176.094 0.209 0.000 1.024 82 V CA -1.656 60.873 62.300 0.382 0.000 0.861 82 V CB 1.717 33.895 31.823 0.591 0.000 0.985 82 V HN 0.222 8.371 8.190 0.196 0.159 0.436 83 H N 6.792 126.153 119.070 0.485 0.000 2.670 83 H HA 0.361 5.096 4.556 0.298 0.000 0.361 83 H C -1.450 174.174 175.328 0.494 0.000 1.169 83 H CA -1.327 54.948 56.048 0.378 0.000 1.198 83 H CB 4.261 34.154 29.762 0.218 0.000 1.700 83 H HN 0.675 9.286 8.280 0.551 0.000 0.542 84 D N 1.592 122.302 120.400 0.516 0.000 2.225 84 D HA 0.197 5.161 4.640 0.541 0.000 0.248 84 D C -0.306 176.167 176.300 0.289 0.000 1.096 84 D CA 0.276 54.545 54.000 0.448 0.000 0.863 84 D CB 0.717 41.724 40.800 0.345 0.000 1.156 84 D HN 0.219 8.817 8.370 0.379 0.000 0.450 85 I N 0.000 120.720 120.570 0.249 0.000 2.984 85 I HA 0.000 4.250 4.170 0.133 0.000 0.288 85 I CA 0.000 61.392 61.300 0.153 0.000 1.566 85 I CB 0.000 38.075 38.000 0.125 0.000 1.214 85 I HN 0.000 8.384 8.210 0.291 0.000 0.494