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 1q6a_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMARMSPADK RKLLDELRSI YRTIVLEYFN TDAKVNERID EFVSKAFFAD DATA SEQUENCE ISVSQVLEIH VELMDTFSKQ LKLEGRSEDI LLDYRLTLID VIAHLCEMYR DATA SEQUENCE RSIPREV 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 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 M N 2.292 121.892 119.600 0.000 0.000 2.551 2 M HA 0.255 4.736 4.480 0.000 0.000 0.252 2 M C -1.195 175.106 176.300 0.001 0.000 1.219 2 M CA -0.763 54.538 55.300 0.000 0.000 0.978 2 M CB 0.267 32.867 32.600 0.001 0.000 1.533 2 M HN -0.035 8.255 8.290 0.000 0.000 0.474 3 A N 0.550 123.370 122.820 0.000 0.000 2.378 3 A HA -0.222 4.099 4.320 0.001 0.000 0.304 3 A C -0.177 177.408 177.584 0.001 0.000 0.981 3 A CA 0.905 52.942 52.037 0.000 0.000 1.200 3 A CB -0.358 18.642 19.000 0.000 0.000 0.776 3 A HN -0.206 7.844 8.150 0.000 0.100 0.414 4 R N 5.013 125.514 120.500 0.001 0.000 2.790 4 R HA 0.134 4.474 4.340 0.001 0.000 0.274 4 R C -0.711 175.590 176.300 0.002 0.000 1.334 4 R CA -0.435 55.666 56.100 0.001 0.000 1.543 4 R CB -0.630 29.671 30.300 0.002 0.000 1.154 4 R HN 0.461 8.731 8.270 0.001 0.000 0.601 5 M N 4.192 123.793 119.600 0.001 0.000 2.100 5 M HA -0.108 4.460 4.480 0.002 -0.086 0.254 5 M C -0.587 175.714 176.300 0.002 0.000 1.106 5 M CA 1.872 57.173 55.300 0.002 0.000 1.127 5 M CB 0.905 33.505 32.600 0.001 0.000 1.263 5 M HN 0.057 8.348 8.290 0.001 0.000 0.427 6 S N -3.334 112.367 115.700 0.001 0.000 3.614 6 S HA -0.268 4.202 4.470 0.000 0.000 0.757 6 S C -1.318 173.283 174.600 0.002 0.000 1.888 6 S CA 0.019 58.220 58.200 0.001 0.000 1.860 6 S CB -1.178 62.023 63.200 0.002 0.000 0.338 6 S HN -0.079 8.231 8.310 0.000 0.000 0.991 7 P HA -0.129 4.291 4.420 0.001 0.000 0.231 7 P C 0.235 177.538 177.300 0.005 0.000 1.158 7 P CA 1.796 64.897 63.100 0.002 0.000 0.763 7 P CB -0.222 31.479 31.700 0.002 0.000 0.805 8 A N -0.342 122.481 122.820 0.005 0.000 1.917 8 A HA -0.360 3.965 4.320 0.008 0.000 0.219 8 A C 1.817 179.405 177.584 0.006 0.000 1.182 8 A CA 3.167 55.208 52.037 0.006 0.000 0.633 8 A CB -1.026 17.977 19.000 0.006 0.000 0.819 8 A HN 0.177 8.237 8.150 0.004 0.093 0.448 9 D N -2.345 118.058 120.400 0.005 0.000 2.116 9 D HA -0.361 4.281 4.640 0.004 0.000 0.193 9 D C 2.428 178.732 176.300 0.006 0.000 0.998 9 D CA 3.882 57.885 54.000 0.005 0.000 0.836 9 D CB -0.461 40.343 40.800 0.006 0.000 0.951 9 D HN -0.516 7.848 8.370 0.005 0.009 0.449 10 K N -0.448 119.956 120.400 0.006 0.000 2.147 10 K HA -0.293 4.030 4.320 0.006 0.000 0.205 10 K C 2.593 179.197 176.600 0.006 0.000 1.049 10 K CA 2.532 58.822 56.287 0.005 0.000 0.936 10 K CB -0.138 32.364 32.500 0.003 0.000 0.722 10 K HN -0.390 7.769 8.250 0.006 0.095 0.446 11 R N -1.073 119.433 120.500 0.009 0.000 2.073 11 R HA -0.266 4.085 4.340 0.018 0.000 0.234 11 R C 2.482 178.791 176.300 0.016 0.000 1.134 11 R CA 2.362 58.471 56.100 0.015 0.000 0.952 11 R CB -0.647 29.662 30.300 0.015 0.000 0.850 11 R HN -0.371 7.769 8.270 0.009 0.134 0.433 12 K N 0.801 121.208 120.400 0.011 0.000 2.103 12 K HA -0.226 4.329 4.320 0.014 -0.227 0.207 12 K C 2.711 179.315 176.600 0.008 0.000 1.048 12 K CA 3.262 59.555 56.287 0.010 0.000 0.930 12 K CB -0.388 32.115 32.500 0.005 0.000 0.716 12 K HN 0.196 8.385 8.250 0.009 0.066 0.444 13 L N -1.948 119.275 121.223 0.001 0.000 2.083 13 L HA -0.321 4.009 4.340 -0.017 0.000 0.209 13 L C 1.584 178.447 176.870 -0.011 0.000 1.083 13 L CA 3.009 57.842 54.840 -0.011 0.000 0.752 13 L CB -0.168 41.884 42.059 -0.011 0.000 0.899 13 L HN 0.176 8.203 8.230 0.002 0.205 0.433 14 L N -2.149 119.076 121.223 0.005 0.000 2.095 14 L HA -0.401 3.939 4.340 -0.000 0.000 0.204 14 L C 2.143 179.048 176.870 0.058 0.000 1.080 14 L CA 2.889 57.742 54.840 0.023 0.000 0.759 14 L CB -0.959 41.121 42.059 0.034 0.000 0.914 14 L HN -0.567 7.521 8.230 0.008 0.146 0.439 15 D N -0.002 120.427 120.400 0.048 0.000 2.133 15 D HA -0.358 4.323 4.640 0.068 0.000 0.195 15 D C 2.737 179.079 176.300 0.070 0.000 0.997 15 D CA 3.907 57.941 54.000 0.057 0.000 0.840 15 D CB -0.658 40.163 40.800 0.036 0.000 0.947 15 D HN 0.531 8.730 8.370 0.034 0.191 0.452 16 E N -0.500 119.731 120.200 0.053 0.000 2.051 16 E HA -0.227 4.159 4.350 0.060 0.000 0.192 16 E C 2.554 179.222 176.600 0.114 0.000 0.991 16 E CA 2.284 58.720 56.400 0.061 0.000 0.799 16 E CB -0.610 29.105 29.700 0.026 0.000 0.748 16 E HN -0.337 8.039 8.360 0.034 0.004 0.449 17 L N -1.013 120.275 121.223 0.108 0.000 2.081 17 L HA -0.457 4.043 4.340 0.268 0.000 0.212 17 L C 2.254 179.358 176.870 0.391 0.000 1.080 17 L CA 3.698 58.671 54.840 0.221 0.000 0.754 17 L CB -0.693 41.388 42.059 0.036 0.000 0.893 17 L HN -0.431 7.761 8.230 0.053 0.070 0.433 18 R N -0.729 119.932 120.500 0.268 0.000 2.073 18 R HA -0.424 4.132 4.340 0.361 0.000 0.234 18 R C 2.372 178.802 176.300 0.216 0.000 1.134 18 R CA 3.808 60.066 56.100 0.263 0.000 0.952 18 R CB -0.398 29.999 30.300 0.162 0.000 0.850 18 R HN 0.465 8.627 8.270 0.186 0.219 0.433 19 S N -0.420 115.374 115.700 0.157 0.000 2.368 19 S HA -0.225 4.299 4.470 0.091 0.000 0.224 19 S C 2.380 177.067 174.600 0.144 0.000 1.029 19 S CA 3.360 61.629 58.200 0.116 0.000 0.988 19 S CB -0.076 63.171 63.200 0.078 0.000 0.838 19 S HN -0.455 7.861 8.310 0.140 0.078 0.462 20 I N 2.045 122.729 120.570 0.191 0.000 2.142 20 I HA -0.493 3.763 4.170 0.144 0.000 0.240 20 I C 1.690 177.951 176.117 0.240 0.000 1.078 20 I CA 4.272 65.697 61.300 0.209 0.000 1.343 20 I CB -0.054 38.105 38.000 0.265 0.000 1.046 20 I HN 0.724 8.933 8.210 0.196 0.119 0.405 21 Y N -0.111 120.260 120.300 0.119 0.000 2.114 21 Y HA -0.509 3.834 4.550 -0.345 0.000 0.282 21 Y C 1.579 177.446 175.900 -0.055 0.000 1.165 21 Y CA 1.849 59.891 58.100 -0.096 0.000 1.148 21 Y CB -0.540 37.911 38.460 -0.015 0.000 0.972 21 Y HN 0.573 9.009 8.280 0.490 0.138 0.504 22 R N -2.723 117.814 120.500 0.061 0.000 2.117 22 R HA -0.419 3.900 4.340 -0.036 0.000 0.243 22 R C 2.284 178.607 176.300 0.037 0.000 1.143 22 R CA 3.745 59.862 56.100 0.028 0.000 0.968 22 R CB -0.485 29.877 30.300 0.103 0.000 0.863 22 R HN -0.031 8.239 8.270 0.182 0.109 0.444 23 T N 1.213 115.801 114.554 0.057 0.000 2.867 23 T HA -0.233 4.150 4.350 0.055 0.000 0.268 23 T C 1.341 176.052 174.700 0.018 0.000 1.057 23 T CA 4.211 66.340 62.100 0.048 0.000 1.136 23 T CB -0.551 68.353 68.868 0.059 0.000 0.874 23 T HN -0.373 7.781 8.240 0.089 0.139 0.466 24 I N 1.769 122.338 120.570 -0.001 0.000 2.113 24 I HA -0.437 3.732 4.170 -0.001 0.000 0.238 24 I C 1.528 177.597 176.117 -0.081 0.000 1.070 24 I CA 2.567 63.848 61.300 -0.031 0.000 1.332 24 I CB -1.536 36.439 38.000 -0.042 0.000 1.044 24 I HN -0.113 7.967 8.210 0.029 0.147 0.402 25 V N -1.588 118.165 119.914 -0.268 0.000 2.568 25 V HA -0.371 3.475 4.120 -0.456 0.000 0.253 25 V C 1.806 177.774 176.094 -0.209 0.000 1.072 25 V CA 4.528 66.547 62.300 -0.469 0.000 1.084 25 V CB -0.580 30.652 31.823 -0.983 0.000 0.676 25 V HN -0.435 7.567 8.190 -0.315 0.000 0.469 26 L N -3.824 117.358 121.223 -0.068 0.000 2.095 26 L HA -0.260 4.122 4.340 0.071 0.000 0.204 26 L C 1.170 178.085 176.870 0.074 0.000 1.080 26 L CA 2.205 57.073 54.840 0.047 0.000 0.759 26 L CB 0.378 42.485 42.059 0.079 0.000 0.914 26 L HN -0.690 7.359 8.230 -0.074 0.137 0.439 27 E N -4.313 115.921 120.200 0.058 0.000 2.481 27 E HA -0.002 4.381 4.350 0.056 0.000 0.198 27 E C 2.430 179.056 176.600 0.042 0.000 1.027 27 E CA 0.329 56.760 56.400 0.051 0.000 0.900 27 E CB 0.748 30.465 29.700 0.028 0.000 0.993 27 E HN 0.155 8.334 8.360 0.037 0.203 0.482 28 Y N 3.000 123.233 120.300 -0.111 0.000 2.114 28 Y HA -0.350 4.045 4.550 -0.258 0.000 0.282 28 Y C -0.022 175.671 175.900 -0.344 0.000 1.165 28 Y CA 3.917 61.863 58.100 -0.257 0.000 1.148 28 Y CB 0.080 38.339 38.460 -0.335 0.000 0.972 28 Y HN 0.717 8.934 8.280 0.137 0.146 0.504 29 F N -4.477 115.416 119.950 -0.095 0.000 2.663 29 F HA 0.075 4.434 4.527 -0.280 0.000 0.299 29 F C -0.550 175.196 175.800 -0.090 0.000 1.143 29 F CA -0.071 57.841 58.000 -0.146 0.000 1.387 29 F CB -0.789 38.190 39.000 -0.036 0.000 1.019 29 F HN -0.029 8.450 8.300 0.299 0.000 0.523 30 N N 0.222 118.935 118.700 0.023 0.000 2.229 30 N HA -0.155 4.617 4.740 0.055 0.000 0.242 30 N C 0.273 175.780 175.510 -0.006 0.000 1.327 30 N CA 0.500 53.563 53.050 0.021 0.000 0.896 30 N CB 0.505 38.993 38.487 0.002 0.000 1.129 30 N HN -0.286 7.834 8.380 -0.035 0.240 0.490 31 T N -7.982 106.571 114.554 -0.002 0.000 3.026 31 T HA 0.152 4.493 4.350 -0.014 0.000 0.245 31 T C -0.405 174.284 174.700 -0.018 0.000 1.004 31 T CA 0.974 63.069 62.100 -0.009 0.000 1.069 31 T CB 0.883 69.753 68.868 0.004 0.000 1.005 31 T HN -0.173 8.071 8.240 0.006 0.000 0.472 32 D N -0.623 119.770 120.400 -0.013 0.000 2.516 32 D HA 0.076 4.705 4.640 -0.020 0.000 0.241 32 D C -0.762 175.530 176.300 -0.013 0.000 1.246 32 D CA -0.322 53.670 54.000 -0.014 0.000 0.808 32 D CB 1.531 42.327 40.800 -0.007 0.000 1.147 32 D HN -0.200 8.176 8.370 -0.007 -0.009 0.527 33 A N 0.835 123.648 122.820 -0.011 0.000 2.540 33 A HA -0.096 4.223 4.320 -0.001 0.000 0.239 33 A C 0.227 177.802 177.584 -0.014 0.000 1.061 33 A CA 0.916 52.949 52.037 -0.007 0.000 0.758 33 A CB 0.613 19.613 19.000 -0.000 0.000 0.991 33 A HN -0.051 8.237 8.150 -0.011 -0.144 0.502 34 K N 3.698 124.094 120.400 -0.007 0.000 2.278 34 K HA -0.077 4.234 4.320 -0.014 0.000 0.237 34 K C -0.283 176.311 176.600 -0.009 0.000 1.229 34 K CA -0.081 56.201 56.287 -0.008 0.000 1.155 34 K CB -2.653 29.846 32.500 -0.001 0.000 1.590 34 K HN 0.189 8.439 8.250 -0.001 0.000 0.290 35 V N 2.301 122.202 119.914 -0.021 0.000 2.490 35 V HA -0.444 3.669 4.120 -0.011 0.000 0.250 35 V C 1.288 177.358 176.094 -0.041 0.000 1.061 35 V CA 3.017 65.302 62.300 -0.025 0.000 1.064 35 V CB -0.343 31.462 31.823 -0.030 0.000 0.670 35 V HN -0.210 7.913 8.190 -0.030 0.049 0.461 36 N N -0.367 118.308 118.700 -0.040 0.000 2.061 36 N HA -0.407 4.288 4.740 -0.075 0.000 0.193 36 N C 1.871 177.376 175.510 -0.009 0.000 1.030 36 N CA 3.769 56.799 53.050 -0.034 0.000 0.856 36 N CB -0.604 37.880 38.487 -0.004 0.000 1.023 36 N HN 0.385 8.729 8.380 -0.035 0.016 0.424 37 E N -1.098 119.103 120.200 0.002 0.000 2.153 37 E HA -0.290 4.072 4.350 0.021 0.000 0.194 37 E C 2.693 179.307 176.600 0.023 0.000 0.988 37 E CA 2.945 59.354 56.400 0.015 0.000 0.811 37 E CB -0.822 28.885 29.700 0.013 0.000 0.746 37 E HN -0.434 7.925 8.360 -0.002 0.000 0.466 38 R N -0.494 120.016 120.500 0.016 0.000 2.057 38 R HA -0.169 4.200 4.340 0.048 0.000 0.229 38 R C 2.682 179.010 176.300 0.048 0.000 1.136 38 R CA 1.952 58.072 56.100 0.034 0.000 0.952 38 R CB -0.241 30.072 30.300 0.022 0.000 0.848 38 R HN -0.689 7.462 8.270 0.004 0.122 0.430 39 I N 0.071 120.634 120.570 -0.010 0.000 2.361 39 I HA -0.498 3.653 4.170 -0.033 0.000 0.251 39 I C 1.615 177.769 176.117 0.063 0.000 1.133 39 I CA 4.097 65.374 61.300 -0.038 0.000 1.413 39 I CB -0.596 37.267 38.000 -0.227 0.000 1.073 39 I HN 0.956 8.997 8.210 -0.037 0.146 0.424 40 D N 0.715 121.146 120.400 0.052 0.000 2.097 40 D HA -0.346 4.345 4.640 0.084 0.000 0.195 40 D C 1.946 178.302 176.300 0.093 0.000 0.989 40 D CA 3.858 57.902 54.000 0.074 0.000 0.827 40 D CB -0.280 40.552 40.800 0.054 0.000 0.966 40 D HN 0.348 8.511 8.370 0.026 0.222 0.456 41 E N 0.427 120.679 120.200 0.087 0.000 2.110 41 E HA -0.302 4.072 4.350 0.040 0.000 0.193 41 E C 2.073 178.727 176.600 0.091 0.000 0.988 41 E CA 2.989 59.432 56.400 0.071 0.000 0.804 41 E CB -0.245 29.493 29.700 0.063 0.000 0.745 41 E HN -0.710 7.697 8.360 0.078 0.000 0.458 42 F N 0.537 120.486 119.950 -0.003 0.000 2.084 42 F HA -0.384 4.141 4.527 -0.003 0.000 0.296 42 F C 1.485 177.284 175.800 -0.002 0.000 1.111 42 F CA 4.107 62.097 58.000 -0.015 0.000 1.224 42 F CB 0.274 39.239 39.000 -0.058 0.000 0.991 42 F HN -0.577 7.782 8.300 0.261 0.097 0.471 43 V N -1.197 118.858 119.914 0.234 0.000 2.490 43 V HA -0.612 3.583 4.120 0.125 0.000 0.250 43 V C 1.929 178.091 176.094 0.112 0.000 1.061 43 V CA 4.980 67.359 62.300 0.131 0.000 1.064 43 V CB -0.118 31.772 31.823 0.111 0.000 0.670 43 V HN 0.716 8.955 8.190 0.279 0.118 0.461 44 S N 1.308 117.085 115.700 0.127 0.000 2.362 44 S HA -0.216 4.464 4.470 0.349 0.000 0.221 44 S C 1.802 176.517 174.600 0.192 0.000 1.032 44 S CA 3.776 62.104 58.200 0.214 0.000 0.973 44 S CB -0.253 63.037 63.200 0.149 0.000 0.849 44 S HN 0.423 8.578 8.310 0.107 0.219 0.465 45 K N 2.671 123.088 120.400 0.027 0.000 2.057 45 K HA -0.278 4.054 4.320 0.020 0.000 0.207 45 K C 2.197 178.782 176.600 -0.026 0.000 1.049 45 K CA 3.351 59.622 56.287 -0.028 0.000 0.931 45 K CB -0.169 32.249 32.500 -0.136 0.000 0.714 45 K HN 0.291 8.413 8.250 -0.011 0.121 0.440 46 A N -0.707 122.027 122.820 -0.144 0.000 1.877 46 A HA -0.270 3.959 4.320 -0.152 0.000 0.216 46 A C 1.100 178.762 177.584 0.130 0.000 1.186 46 A CA 3.338 55.311 52.037 -0.107 0.000 0.620 46 A CB -0.677 18.193 19.000 -0.216 0.000 0.822 46 A HN 0.304 8.309 8.150 -0.242 0.000 0.443 47 F N -0.041 119.967 119.950 0.096 0.000 2.206 47 F HA -0.165 4.553 4.527 0.317 0.000 0.298 47 F C 1.937 177.819 175.800 0.137 0.000 1.090 47 F CA 1.237 59.365 58.000 0.214 0.000 1.323 47 F CB 0.296 39.442 39.000 0.244 0.000 1.028 47 F HN -0.667 7.811 8.300 0.296 0.000 0.492 48 F N 1.777 121.546 119.950 -0.302 0.000 2.113 48 F HA -0.329 3.805 4.527 -0.655 0.000 0.297 48 F C 1.192 176.819 175.800 -0.289 0.000 1.103 48 F CA 3.107 60.870 58.000 -0.395 0.000 1.248 48 F CB 0.582 39.479 39.000 -0.172 0.000 0.999 48 F HN 0.384 8.622 8.300 0.234 0.202 0.475 49 A N -1.763 121.102 122.820 0.074 0.000 2.416 49 A HA 0.003 4.345 4.320 0.038 0.000 0.252 49 A C -1.867 175.681 177.584 -0.059 0.000 1.353 49 A CA -0.801 51.247 52.037 0.018 0.000 0.996 49 A CB -1.526 17.491 19.000 0.027 0.000 0.961 49 A HN 0.334 8.422 8.150 0.118 0.133 0.523 50 D N -1.974 118.340 120.400 -0.143 0.000 2.859 50 D HA -0.431 4.150 4.640 -0.098 0.000 0.215 50 D C -0.885 175.397 176.300 -0.029 0.000 1.253 50 D CA 1.180 55.118 54.000 -0.104 0.000 0.673 50 D CB -1.428 39.295 40.800 -0.129 0.000 0.941 50 D HN -0.730 7.359 8.370 -0.263 0.124 0.394 51 I N -1.188 119.393 120.570 0.017 0.000 2.577 51 I HA 0.062 4.236 4.170 0.006 0.000 0.300 51 I C -0.533 175.620 176.117 0.060 0.000 0.990 51 I CA -0.246 61.069 61.300 0.025 0.000 1.283 51 I CB 1.393 39.393 38.000 0.000 0.000 1.411 51 I HN 0.044 8.299 8.210 0.047 -0.017 0.515 52 S N 1.046 116.773 115.700 0.045 0.000 2.617 52 S HA 0.130 4.639 4.470 0.065 0.000 0.283 52 S C 1.498 176.144 174.600 0.076 0.000 1.189 52 S CA -2.005 56.230 58.200 0.057 0.000 1.036 52 S CB 1.715 64.936 63.200 0.034 0.000 1.014 52 S HN -0.018 8.310 8.310 0.031 0.000 0.522 53 V N 4.216 124.185 119.914 0.091 0.000 2.380 53 V HA -0.423 3.762 4.120 0.107 0.000 0.251 53 V C 1.346 177.485 176.094 0.074 0.000 1.063 53 V CA 3.388 65.743 62.300 0.092 0.000 1.055 53 V CB -0.025 31.850 31.823 0.087 0.000 0.657 53 V HN 0.600 8.844 8.190 0.090 0.000 0.455 54 S N -1.648 114.089 115.700 0.063 0.000 2.383 54 S HA -0.436 4.072 4.470 0.063 0.000 0.229 54 S C 2.101 176.745 174.600 0.073 0.000 1.030 54 S CA 3.135 61.373 58.200 0.062 0.000 1.002 54 S CB -0.460 62.770 63.200 0.050 0.000 0.829 54 S HN -0.405 7.926 8.310 0.057 0.013 0.467 55 Q N 1.552 121.393 119.800 0.068 0.000 2.061 55 Q HA -0.209 4.173 4.340 0.070 0.000 0.204 55 Q C 2.701 178.764 176.000 0.105 0.000 0.984 55 Q CA 2.799 58.646 55.803 0.072 0.000 0.846 55 Q CB -0.665 28.102 28.738 0.048 0.000 0.902 55 Q HN -0.442 7.746 8.270 0.060 0.117 0.421 56 V N 0.241 120.223 119.914 0.113 0.000 2.490 56 V HA -0.427 3.819 4.120 0.209 0.000 0.250 56 V C 2.153 178.352 176.094 0.175 0.000 1.061 56 V CA 3.564 65.960 62.300 0.160 0.000 1.064 56 V CB -0.456 31.460 31.823 0.155 0.000 0.670 56 V HN -0.722 7.524 8.190 0.093 0.000 0.461 57 L N -1.195 120.110 121.223 0.137 0.000 2.042 57 L HA -0.469 3.966 4.340 0.159 0.000 0.210 57 L C 2.369 179.366 176.870 0.212 0.000 1.076 57 L CA 3.428 58.363 54.840 0.158 0.000 0.749 57 L CB -1.160 40.963 42.059 0.106 0.000 0.893 57 L HN -0.453 7.732 8.230 0.108 0.110 0.432 58 E N -0.372 119.927 120.200 0.165 0.000 2.046 58 E HA -0.311 4.120 4.350 0.135 0.000 0.190 58 E C 2.578 179.286 176.600 0.179 0.000 0.982 58 E CA 3.178 59.666 56.400 0.147 0.000 0.800 58 E CB -0.105 29.660 29.700 0.107 0.000 0.756 58 E HN -0.489 7.853 8.360 0.139 0.102 0.449 59 I N -0.447 120.253 120.570 0.216 0.000 2.335 59 I HA -0.409 3.885 4.170 0.206 0.000 0.251 59 I C 2.189 178.509 176.117 0.339 0.000 1.129 59 I CA 4.027 65.488 61.300 0.268 0.000 1.402 59 I CB -0.258 37.940 38.000 0.329 0.000 1.069 59 I HN -0.114 8.216 8.210 0.200 0.000 0.424 60 H N 0.863 120.106 119.070 0.288 0.000 2.299 60 H HA -0.254 4.547 4.556 0.408 0.000 0.302 60 H C 1.976 177.416 175.328 0.188 0.000 1.078 60 H CA 4.489 60.718 56.048 0.302 0.000 1.323 60 H CB 0.039 29.953 29.762 0.253 0.000 1.381 60 H HN -0.120 8.287 8.280 0.415 0.121 0.498 61 V N -0.246 119.745 119.914 0.127 0.000 2.278 61 V HA -0.673 3.441 4.120 -0.010 0.000 0.251 61 V C 2.065 178.165 176.094 0.010 0.000 1.062 61 V CA 4.642 66.966 62.300 0.039 0.000 1.038 61 V CB -0.333 31.549 31.823 0.098 0.000 0.646 61 V HN 0.124 8.422 8.190 0.271 0.054 0.447 62 E N -0.733 119.502 120.200 0.058 0.000 2.077 62 E HA -0.368 4.005 4.350 0.038 0.000 0.193 62 E C 2.452 179.079 176.600 0.044 0.000 0.989 62 E CA 3.110 59.541 56.400 0.052 0.000 0.800 62 E CB 0.109 29.855 29.700 0.077 0.000 0.746 62 E HN 0.170 8.477 8.360 0.098 0.111 0.452 63 L N 0.896 122.156 121.223 0.062 0.000 1.988 63 L HA -0.303 4.098 4.340 0.101 0.000 0.207 63 L C 1.861 178.836 176.870 0.176 0.000 1.071 63 L CA 3.473 58.378 54.840 0.108 0.000 0.744 63 L CB 0.030 42.129 42.059 0.066 0.000 0.893 63 L HN 0.211 8.300 8.230 0.084 0.191 0.433 64 M N -2.682 116.889 119.600 -0.049 0.000 2.195 64 M HA -0.453 4.081 4.480 0.091 0.000 0.260 64 M C 2.822 179.154 176.300 0.053 0.000 1.066 64 M CA 2.191 57.466 55.300 -0.042 0.000 1.089 64 M CB -1.952 30.465 32.600 -0.305 0.000 1.377 64 M HN 0.919 8.939 8.290 -0.234 0.129 0.411 65 D N -0.362 120.051 120.400 0.022 0.000 2.097 65 D HA -0.198 4.452 4.640 0.016 0.000 0.197 65 D C 2.338 178.651 176.300 0.022 0.000 0.984 65 D CA 3.512 57.524 54.000 0.021 0.000 0.826 65 D CB -0.071 40.736 40.800 0.012 0.000 0.973 65 D HN -0.021 8.131 8.370 -0.001 0.218 0.460 66 T N 2.458 117.018 114.554 0.009 0.000 2.652 66 T HA -0.355 3.947 4.350 -0.080 0.000 0.267 66 T C 2.389 177.018 174.700 -0.119 0.000 1.039 66 T CA 4.597 66.646 62.100 -0.086 0.000 1.153 66 T CB -0.177 68.590 68.868 -0.169 0.000 0.863 66 T HN 0.012 8.079 8.240 0.028 0.191 0.428 67 F N 0.796 120.737 119.950 -0.015 0.000 2.216 67 F HA -0.155 4.540 4.527 0.014 -0.160 0.300 67 F C 2.362 178.149 175.800 -0.022 0.000 1.085 67 F CA 3.408 61.412 58.000 0.007 0.000 1.326 67 F CB -0.686 38.361 39.000 0.078 0.000 1.027 67 F HN 0.634 8.982 8.300 0.257 0.106 0.497 68 S N -0.571 115.206 115.700 0.128 0.000 2.359 68 S HA -0.352 4.141 4.470 0.038 0.000 0.224 68 S C 2.050 176.661 174.600 0.019 0.000 1.035 68 S CA 3.776 62.005 58.200 0.048 0.000 1.018 68 S CB -0.594 62.620 63.200 0.023 0.000 0.876 68 S HN -0.283 7.983 8.310 0.135 0.125 0.448 69 K N -0.348 120.052 120.400 -0.001 0.000 2.147 69 K HA -0.379 3.933 4.320 -0.013 0.000 0.205 69 K C 2.465 179.052 176.600 -0.022 0.000 1.049 69 K CA 3.091 59.367 56.287 -0.019 0.000 0.936 69 K CB -0.393 32.086 32.500 -0.036 0.000 0.722 69 K HN -0.620 7.628 8.250 -0.003 0.000 0.446 70 Q N -0.063 119.721 119.800 -0.026 0.000 1.941 70 Q HA -0.327 3.988 4.340 -0.040 0.000 0.201 70 Q C 2.476 178.485 176.000 0.015 0.000 0.982 70 Q CA 3.246 59.037 55.803 -0.020 0.000 0.839 70 Q CB 0.119 28.836 28.738 -0.034 0.000 0.904 70 Q HN -0.634 7.484 8.270 -0.028 0.136 0.427 71 L N -1.207 120.043 121.223 0.045 0.000 2.064 71 L HA -0.424 3.934 4.340 0.031 0.000 0.216 71 L C 2.324 179.197 176.870 0.004 0.000 1.077 71 L CA 2.965 57.819 54.840 0.025 0.000 0.766 71 L CB -1.336 40.727 42.059 0.006 0.000 0.890 71 L HN 0.343 8.620 8.230 0.079 0.000 0.435 72 K N -1.877 118.523 120.400 -0.001 0.000 2.074 72 K HA -0.314 4.001 4.320 -0.009 0.000 0.209 72 K C 3.301 179.897 176.600 -0.007 0.000 1.048 72 K CA 3.245 59.528 56.287 -0.007 0.000 0.926 72 K CB -0.306 32.190 32.500 -0.008 0.000 0.713 72 K HN -0.647 7.600 8.250 0.002 0.005 0.444 73 L N -1.234 119.985 121.223 -0.007 0.000 2.217 73 L HA -0.219 4.116 4.340 -0.008 0.000 0.211 73 L C 1.629 178.498 176.870 -0.003 0.000 1.107 73 L CA 2.261 57.097 54.840 -0.007 0.000 0.783 73 L CB -0.233 41.819 42.059 -0.012 0.000 0.919 73 L HN 0.009 8.135 8.230 -0.007 0.100 0.442 74 E N -2.906 117.295 120.200 0.002 0.000 2.481 74 E HA -0.014 4.339 4.350 0.006 0.000 0.195 74 E C 1.323 177.923 176.600 -0.001 0.000 1.047 74 E CA -0.726 55.677 56.400 0.006 0.000 0.867 74 E CB -0.592 29.119 29.700 0.018 0.000 0.858 74 E HN -0.132 8.077 8.360 0.004 0.154 0.513 75 G N -0.439 108.358 108.800 -0.004 0.000 2.361 75 G HA2 -0.412 3.542 3.960 -0.009 0.000 0.294 75 G HA3 -0.412 3.543 3.960 -0.007 0.000 0.294 75 G C -0.378 174.515 174.900 -0.011 0.000 1.004 75 G CA 1.291 46.386 45.100 -0.008 0.000 0.870 75 G HN -0.265 7.833 8.290 -0.004 0.189 0.510 76 R N -0.992 119.500 120.500 -0.013 0.000 1.222 76 R HA 0.046 4.374 4.340 -0.019 0.000 0.089 76 R C 0.006 176.288 176.300 -0.030 0.000 1.314 76 R CA -0.509 55.578 56.100 -0.021 0.000 2.025 76 R CB 0.808 31.095 30.300 -0.021 0.000 0.991 76 R HN -0.466 7.772 8.270 -0.010 0.026 0.686 77 S N -0.626 115.048 115.700 -0.044 0.000 2.511 77 S HA 0.202 4.646 4.470 -0.044 0.000 0.233 77 S C -0.628 173.923 174.600 -0.080 0.000 1.104 77 S CA -0.350 57.818 58.200 -0.053 0.000 1.129 77 S CB 0.509 63.678 63.200 -0.051 0.000 1.159 77 S HN -0.315 7.965 8.310 -0.050 0.000 0.451 78 E N 5.592 125.745 120.200 -0.078 0.000 2.462 78 E HA -0.569 3.703 4.350 -0.129 0.000 0.215 78 E C 0.560 177.064 176.600 -0.160 0.000 1.091 78 E CA 2.621 58.952 56.400 -0.114 0.000 0.871 78 E CB -0.265 29.387 29.700 -0.081 0.000 0.774 78 E HN 0.628 8.953 8.360 -0.057 0.000 0.519 79 D N -0.376 119.949 120.400 -0.125 0.000 2.157 79 D HA -0.381 4.196 4.640 -0.104 0.000 0.191 79 D C 2.078 178.259 176.300 -0.197 0.000 1.004 79 D CA 3.046 56.970 54.000 -0.127 0.000 0.854 79 D CB -0.667 40.077 40.800 -0.094 0.000 0.936 79 D HN -0.644 7.498 8.370 -0.096 0.169 0.446 80 I N -0.640 119.783 120.570 -0.246 0.000 2.163 80 I HA -0.311 3.970 4.170 -0.278 -0.278 0.243 80 I C 2.290 177.926 176.117 -0.802 0.000 1.085 80 I CA 3.032 64.115 61.300 -0.363 0.000 1.347 80 I CB 0.167 38.002 38.000 -0.274 0.000 1.044 80 I HN -0.456 7.634 8.210 -0.196 0.002 0.408 81 L N -0.964 119.762 121.223 -0.828 0.000 2.275 81 L HA -0.172 2.695 4.340 -2.456 0.000 0.215 81 L C 1.309 177.848 176.870 -0.552 0.000 1.119 81 L CA 2.466 56.648 54.840 -1.097 0.000 0.790 81 L CB -0.135 41.636 42.059 -0.480 0.000 0.919 81 L HN -0.120 7.727 8.230 -0.502 0.082 0.443 82 L N -2.435 118.597 121.223 -0.317 0.000 2.478 82 L HA 0.013 4.304 4.340 -0.082 0.000 0.223 82 L C 0.332 177.167 176.870 -0.058 0.000 1.140 82 L CA 1.842 56.604 54.840 -0.130 0.000 0.842 82 L CB -0.283 41.721 42.059 -0.092 0.000 0.953 82 L HN 0.424 8.192 8.230 -0.324 0.267 0.452 83 D N -2.373 117.976 120.400 -0.085 0.000 2.379 83 D HA -0.006 4.683 4.640 0.082 0.000 0.208 83 D C 1.391 177.858 176.300 0.279 0.000 1.065 83 D CA 1.195 55.243 54.000 0.080 0.000 0.848 83 D CB -0.252 40.587 40.800 0.065 0.000 0.949 83 D HN -0.355 7.676 8.370 -0.251 0.189 0.509 84 Y N 0.332 120.667 120.300 0.057 0.000 2.483 84 Y HA -0.238 4.355 4.550 0.071 0.000 0.291 84 Y C 1.609 177.567 175.900 0.096 0.000 1.143 84 Y CA 0.270 58.409 58.100 0.065 0.000 1.289 84 Y CB -1.083 37.373 38.460 -0.007 0.000 0.983 84 Y HN -0.887 7.228 8.280 0.015 0.174 0.556 85 R N -1.349 119.308 120.500 0.260 0.000 2.117 85 R HA -0.340 4.043 4.340 0.072 0.000 0.243 85 R C 1.590 177.902 176.300 0.020 0.000 1.143 85 R CA 2.992 59.161 56.100 0.116 0.000 0.968 85 R CB -1.091 29.272 30.300 0.104 0.000 0.863 85 R HN -0.084 8.281 8.270 0.239 0.048 0.444 86 L N -1.482 119.789 121.223 0.080 0.000 2.046 86 L HA -0.291 4.067 4.340 0.031 0.000 0.208 86 L C 2.293 179.120 176.870 -0.072 0.000 1.077 86 L CA 3.224 58.094 54.840 0.050 0.000 0.747 86 L CB -0.838 41.314 42.059 0.154 0.000 0.896 86 L HN -0.238 8.067 8.230 0.148 0.014 0.432 87 T N 1.482 115.942 114.554 -0.157 0.000 2.684 87 T HA -0.414 3.462 4.350 -0.791 0.000 0.267 87 T C 2.056 176.584 174.700 -0.288 0.000 1.036 87 T CA 4.031 65.852 62.100 -0.466 0.000 1.148 87 T CB -0.790 67.747 68.868 -0.551 0.000 0.863 87 T HN -0.763 7.379 8.240 -0.014 0.089 0.436 88 L N 2.860 123.958 121.223 -0.208 0.000 2.013 88 L HA -0.279 3.939 4.340 -0.204 0.000 0.212 88 L C 2.093 178.812 176.870 -0.250 0.000 1.073 88 L CA 3.620 58.269 54.840 -0.319 0.000 0.753 88 L CB -0.333 41.176 42.059 -0.917 0.000 0.890 88 L HN -0.059 8.080 8.230 -0.153 0.000 0.432 89 I N -2.414 118.045 120.570 -0.185 0.000 2.361 89 I HA -0.542 3.568 4.170 -0.100 0.000 0.251 89 I C 2.141 178.206 176.117 -0.087 0.000 1.133 89 I CA 4.046 65.281 61.300 -0.108 0.000 1.413 89 I CB -0.744 37.220 38.000 -0.060 0.000 1.073 89 I HN 0.162 8.264 8.210 -0.180 0.000 0.424 90 D N 0.770 121.104 120.400 -0.110 0.000 2.123 90 D HA -0.194 4.449 4.640 0.005 0.000 0.200 90 D C 2.523 178.786 176.300 -0.063 0.000 0.976 90 D CA 3.225 57.189 54.000 -0.059 0.000 0.831 90 D CB -0.101 40.642 40.800 -0.095 0.000 0.974 90 D HN 0.073 8.135 8.370 -0.148 0.220 0.469 91 V N 0.525 120.312 119.914 -0.212 0.000 2.233 91 V HA -0.494 3.455 4.120 -0.284 0.000 0.247 91 V C 1.715 177.747 176.094 -0.103 0.000 1.050 91 V CA 4.660 66.791 62.300 -0.282 0.000 1.010 91 V CB -0.190 31.262 31.823 -0.618 0.000 0.637 91 V HN 0.356 8.263 8.190 -0.269 0.121 0.444 92 I N -4.419 116.095 120.570 -0.093 0.000 2.286 92 I HA -0.470 3.719 4.170 0.032 0.000 0.248 92 I C 1.401 177.509 176.117 -0.015 0.000 1.115 92 I CA 3.750 65.041 61.300 -0.015 0.000 1.392 92 I CB -1.092 36.900 38.000 -0.014 0.000 1.065 92 I HN -0.519 7.601 8.210 -0.151 0.000 0.418 93 A N -0.234 122.573 122.820 -0.021 0.000 1.972 93 A HA -0.363 3.938 4.320 -0.032 0.000 0.219 93 A C 2.155 179.704 177.584 -0.059 0.000 1.169 93 A CA 2.961 54.980 52.037 -0.031 0.000 0.635 93 A CB -1.178 17.807 19.000 -0.026 0.000 0.810 93 A HN -0.125 7.930 8.150 -0.034 0.075 0.446 94 H N -0.106 118.907 119.070 -0.095 0.000 2.284 94 H HA -0.192 4.315 4.556 -0.081 0.000 0.304 94 H C 2.461 177.704 175.328 -0.143 0.000 1.069 94 H CA 4.346 60.337 56.048 -0.095 0.000 1.327 94 H CB 0.852 30.567 29.762 -0.080 0.000 1.387 94 H HN -0.225 7.979 8.280 0.109 0.142 0.498 95 L N -2.269 118.939 121.223 -0.024 0.000 2.079 95 L HA -0.387 3.834 4.340 -0.198 0.000 0.210 95 L C 1.559 178.066 176.870 -0.606 0.000 1.081 95 L CA 3.845 58.534 54.840 -0.251 0.000 0.752 95 L CB -0.856 41.092 42.059 -0.185 0.000 0.896 95 L HN -0.275 7.987 8.230 0.053 0.000 0.433 96 C N -0.970 118.098 119.300 -0.386 0.000 2.425 96 C HA -0.370 3.861 4.460 -0.382 0.000 0.277 96 C C 2.264 177.144 174.990 -0.184 0.000 1.280 96 C CA 4.340 63.201 59.018 -0.262 0.000 1.744 96 C CB -2.286 25.444 27.740 -0.016 0.000 1.989 96 C HN 0.259 8.358 8.230 -0.202 0.010 0.491 97 E N -0.415 119.672 120.200 -0.189 0.000 2.160 97 E HA -0.348 3.935 4.350 -0.112 0.000 0.195 97 E C 2.170 178.674 176.600 -0.160 0.000 0.991 97 E CA 3.189 59.491 56.400 -0.163 0.000 0.810 97 E CB -0.627 28.933 29.700 -0.233 0.000 0.742 97 E HN -0.315 7.819 8.360 -0.195 0.109 0.466 98 M N -1.511 117.947 119.600 -0.236 0.000 2.175 98 M HA -0.226 4.158 4.480 -0.159 0.000 0.264 98 M C 1.878 178.068 176.300 -0.183 0.000 1.063 98 M CA 3.182 58.345 55.300 -0.229 0.000 1.119 98 M CB -0.672 31.757 32.600 -0.286 0.000 1.377 98 M HN -0.915 7.070 8.290 -0.294 0.129 0.415 99 Y N -1.486 118.706 120.300 -0.180 0.000 2.128 99 Y HA -0.414 3.957 4.550 -0.299 0.000 0.284 99 Y C 3.136 178.954 175.900 -0.136 0.000 1.154 99 Y CA 1.260 59.247 58.100 -0.188 0.000 1.149 99 Y CB -1.189 37.209 38.460 -0.103 0.000 0.976 99 Y HN -0.489 7.431 8.280 -0.425 0.106 0.505 100 R N -0.301 120.242 120.500 0.072 0.000 2.083 100 R HA -0.396 3.959 4.340 0.026 0.000 0.237 100 R C 2.366 178.657 176.300 -0.015 0.000 1.137 100 R CA 3.453 59.563 56.100 0.016 0.000 0.951 100 R CB -0.157 30.140 30.300 -0.006 0.000 0.851 100 R HN -0.245 8.063 8.270 0.063 0.000 0.434 101 R N -5.006 115.470 120.500 -0.039 0.000 2.241 101 R HA -0.177 4.141 4.340 -0.037 0.000 0.224 101 R C 0.553 176.825 176.300 -0.046 0.000 1.101 101 R CA 2.025 58.097 56.100 -0.046 0.000 0.995 101 R CB -0.102 30.161 30.300 -0.061 0.000 0.870 101 R HN -0.643 7.525 8.270 -0.052 0.071 0.463 102 S N -2.628 113.038 115.700 -0.056 0.000 2.660 102 S HA -0.008 4.431 4.470 -0.052 0.000 0.227 102 S C -0.560 174.021 174.600 -0.031 0.000 0.948 102 S CA 0.484 58.648 58.200 -0.061 0.000 0.948 102 S CB 0.347 63.469 63.200 -0.131 0.000 0.779 102 S HN -0.469 7.629 8.310 -0.050 0.182 0.487 103 I N 3.443 124.000 120.570 -0.022 0.000 2.307 103 I HA 0.259 4.420 4.170 -0.015 0.000 0.287 103 I C -1.270 174.839 176.117 -0.012 0.000 1.054 103 I CA -2.930 58.361 61.300 -0.015 0.000 1.218 103 I CB 0.186 38.179 38.000 -0.012 0.000 1.398 103 I HN -0.533 7.482 8.210 -0.023 0.181 0.475 104 P HA 0.190 4.606 4.420 -0.007 0.000 0.220 104 P C -1.149 176.147 177.300 -0.006 0.000 1.778 104 P CA -1.333 61.763 63.100 -0.007 0.000 0.912 104 P CB -1.579 30.119 31.700 -0.003 0.000 1.861 105 R N 0.090 120.585 120.500 -0.008 0.000 2.223 105 R HA -0.324 4.012 4.340 -0.008 0.000 0.256 105 R C 0.102 176.398 176.300 -0.006 0.000 1.013 105 R CA 0.710 56.806 56.100 -0.007 0.000 0.970 105 R CB -1.117 29.180 30.300 -0.007 0.000 2.597 105 R HN -0.366 7.810 8.270 -0.009 0.089 0.514 106 E N 3.747 123.943 120.200 -0.007 0.000 2.152 106 E HA -0.219 4.128 4.350 -0.006 0.000 0.192 106 E C 0.297 176.894 176.600 -0.006 0.000 0.983 106 E CA 1.067 57.463 56.400 -0.007 0.000 0.818 106 E CB 0.198 29.893 29.700 -0.008 0.000 0.758 106 E HN 0.215 8.570 8.360 -0.008 0.000 0.467 107 V N 0.000 119.910 119.914 -0.006 0.000 2.409 107 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 107 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 107 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 107 V HN 0.000 8.168 8.190 -0.007 0.018 0.556