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 2gmg_1_A DATA FIRST_RESID 1 DATA SEQUENCE AHHHHHHGSA TRREKIIELL LEGDYSPSEL ARILDMRGKG SKKVILEDLK DATA SEQUENCE VISKIAKREG MVLLIKPAQC RKCGFVFKAE INIPSRCPKC KSEWIEEPRF DATA SEQUENCE KLERK 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 4.378 4.320 0.097 0.000 0.244 1 A C 0.000 177.665 177.584 0.135 0.000 1.274 1 A CA 0.000 52.103 52.037 0.110 0.000 0.836 1 A CB 0.000 19.072 19.000 0.120 0.000 0.831 2 H N 0.251 119.350 119.070 0.048 0.000 2.466 2 H HA 0.342 4.970 4.556 0.119 0.000 0.338 2 H C -1.124 174.222 175.328 0.031 0.000 1.091 2 H CA 0.033 56.127 56.048 0.077 0.000 1.207 2 H CB 0.704 30.506 29.762 0.067 0.000 1.466 2 H HN -0.059 8.334 8.280 0.188 0.000 0.493 3 H N 2.882 122.014 119.070 0.103 0.000 2.469 3 H HA 0.237 4.892 4.556 0.165 0.000 0.342 3 H C -0.336 175.097 175.328 0.175 0.000 1.115 3 H CA -0.207 55.924 56.048 0.138 0.000 1.204 3 H CB 1.377 31.195 29.762 0.094 0.000 1.492 3 H HN 0.245 8.605 8.280 0.133 0.000 0.499 4 H N 3.519 122.705 119.070 0.193 0.000 2.488 4 H HA 0.282 4.938 4.556 0.166 0.000 0.322 4 H C -0.403 175.024 175.328 0.166 0.000 1.078 4 H CA 0.123 56.263 56.048 0.153 0.000 1.260 4 H CB 1.061 30.867 29.762 0.074 0.000 1.425 4 H HN 0.312 8.778 8.280 0.309 0.000 0.471 5 H N 4.307 123.407 119.070 0.049 0.000 2.469 5 H HA 0.256 4.901 4.556 0.148 0.000 0.342 5 H C -0.284 175.063 175.328 0.032 0.000 1.115 5 H CA -0.294 55.796 56.048 0.070 0.000 1.204 5 H CB 1.593 31.359 29.762 0.007 0.000 1.492 5 H HN 0.298 8.606 8.280 0.046 0.000 0.499 6 H N 3.328 122.426 119.070 0.046 0.000 2.489 6 H HA 0.242 4.875 4.556 0.130 0.000 0.322 6 H C -0.567 174.783 175.328 0.036 0.000 1.091 6 H CA -0.108 55.980 56.048 0.067 0.000 1.291 6 H CB 0.755 30.527 29.762 0.017 0.000 1.436 6 H HN 0.209 8.551 8.280 0.104 0.000 0.480 7 H N 4.410 123.555 119.070 0.126 0.000 2.476 7 H HA 0.086 4.701 4.556 0.098 0.000 0.328 7 H C -0.148 175.228 175.328 0.080 0.000 1.073 7 H CA -0.114 55.987 56.048 0.087 0.000 1.229 7 H CB 1.188 30.975 29.762 0.042 0.000 1.432 7 H HN 0.295 8.712 8.280 0.227 0.000 0.477 8 G N 2.415 111.311 108.800 0.161 0.000 2.667 8 G HA2 0.398 4.425 3.960 0.111 0.000 0.310 8 G HA3 0.398 4.403 3.960 0.075 0.000 0.310 8 G C -0.112 174.854 174.900 0.110 0.000 1.259 8 G CA -0.692 44.475 45.100 0.113 0.000 1.019 8 G HN 0.008 8.354 8.290 0.094 0.000 0.496 9 S N -1.415 114.325 115.700 0.067 0.000 2.425 9 S HA -0.137 4.365 4.470 0.053 0.000 0.225 9 S C 1.966 176.588 174.600 0.037 0.000 1.024 9 S CA 1.607 59.836 58.200 0.048 0.000 0.951 9 S CB 0.361 63.579 63.200 0.031 0.000 0.796 9 S HN 0.254 8.598 8.310 0.057 0.000 0.498 10 A N 0.915 123.754 122.820 0.031 0.000 1.930 10 A HA -0.077 4.252 4.320 0.016 0.000 0.215 10 A C 1.792 179.388 177.584 0.021 0.000 1.176 10 A CA 2.604 54.653 52.037 0.020 0.000 0.632 10 A CB -0.529 18.479 19.000 0.014 0.000 0.819 10 A HN -0.042 8.129 8.150 0.033 0.000 0.445 11 T N -4.565 110.006 114.554 0.028 0.000 2.851 11 T HA -0.304 4.053 4.350 0.010 0.000 0.262 11 T C 1.742 176.472 174.700 0.049 0.000 1.043 11 T CA 1.826 63.938 62.100 0.020 0.000 1.140 11 T CB -0.251 68.608 68.868 -0.016 0.000 0.872 11 T HN -0.449 7.811 8.240 0.034 0.000 0.446 12 R N 0.963 121.524 120.500 0.102 0.000 2.117 12 R HA -0.366 4.082 4.340 0.180 0.000 0.243 12 R C 2.408 178.737 176.300 0.048 0.000 1.143 12 R CA 3.412 59.585 56.100 0.121 0.000 0.968 12 R CB -0.097 30.275 30.300 0.119 0.000 0.863 12 R HN -0.583 7.753 8.270 0.109 0.000 0.444 13 R N -2.154 118.362 120.500 0.028 0.000 2.090 13 R HA -0.210 4.127 4.340 -0.005 0.000 0.228 13 R C 2.278 178.581 176.300 0.004 0.000 1.110 13 R CA 3.094 59.197 56.100 0.005 0.000 0.973 13 R CB -0.241 30.059 30.300 0.000 0.000 0.869 13 R HN -0.512 7.778 8.270 0.033 0.000 0.440 14 E N -0.817 119.389 120.200 0.011 0.000 2.153 14 E HA -0.264 4.089 4.350 0.005 0.000 0.194 14 E C 1.773 178.378 176.600 0.008 0.000 0.988 14 E CA 2.442 58.846 56.400 0.008 0.000 0.811 14 E CB -0.274 29.431 29.700 0.007 0.000 0.746 14 E HN -0.528 7.766 8.360 0.017 0.077 0.466 15 K N -2.510 117.899 120.400 0.016 0.000 2.103 15 K HA -0.185 4.281 4.320 0.008 -0.141 0.204 15 K C 1.923 178.522 176.600 -0.003 0.000 1.052 15 K CA 2.843 59.138 56.287 0.013 0.000 0.945 15 K CB 0.351 32.877 32.500 0.042 0.000 0.722 15 K HN -0.377 7.889 8.250 0.026 0.000 0.443 16 I N -1.269 119.297 120.570 -0.007 0.000 2.163 16 I HA -0.490 3.664 4.170 -0.027 0.000 0.243 16 I C 1.488 177.603 176.117 -0.003 0.000 1.085 16 I CA 4.443 65.733 61.300 -0.017 0.000 1.347 16 I CB 0.245 38.228 38.000 -0.029 0.000 1.044 16 I HN -0.777 7.346 8.210 -0.000 0.087 0.408 17 I N -6.844 113.727 120.570 0.001 0.000 3.334 17 I HA -0.239 3.942 4.170 0.017 0.000 0.282 17 I C 0.226 176.353 176.117 0.016 0.000 1.313 17 I CA 1.845 63.151 61.300 0.011 0.000 1.396 17 I CB -1.092 36.912 38.000 0.007 0.000 1.054 17 I HN -0.776 7.433 8.210 -0.002 0.000 0.495 18 E N -1.249 118.957 120.200 0.011 0.000 2.162 18 E HA -0.033 4.325 4.350 0.013 0.000 0.193 18 E C 1.161 177.771 176.600 0.016 0.000 0.953 18 E CA 1.742 58.148 56.400 0.010 0.000 0.849 18 E CB 1.258 30.959 29.700 0.002 0.000 0.810 18 E HN -0.668 7.494 8.360 0.006 0.201 0.470 19 L N -4.922 116.307 121.223 0.009 0.000 2.162 19 L HA 0.148 4.504 4.340 0.027 0.000 0.205 19 L C 1.467 178.389 176.870 0.086 0.000 1.086 19 L CA 2.516 57.368 54.840 0.019 0.000 0.778 19 L CB 0.068 42.088 42.059 -0.066 0.000 0.928 19 L HN -0.725 7.504 8.230 -0.002 0.000 0.446 20 L N -0.955 120.318 121.223 0.084 0.000 2.465 20 L HA -0.217 4.335 4.340 0.179 -0.104 0.224 20 L C 2.265 179.193 176.870 0.096 0.000 1.145 20 L CA 1.907 56.819 54.840 0.120 0.000 0.834 20 L CB -0.502 41.620 42.059 0.105 0.000 0.944 20 L HN -0.828 7.433 8.230 0.051 0.000 0.451 21 L N -5.058 116.207 121.223 0.069 0.000 2.375 21 L HA -0.103 4.269 4.340 0.053 0.000 0.215 21 L C 0.958 177.859 176.870 0.051 0.000 1.108 21 L CA 1.652 56.524 54.840 0.053 0.000 0.830 21 L CB 0.212 42.294 42.059 0.039 0.000 0.959 21 L HN -0.060 8.163 8.230 0.061 0.044 0.457 22 E N -3.049 117.189 120.200 0.063 0.000 2.307 22 E HA 0.070 4.446 4.350 0.045 0.000 0.195 22 E C 0.371 177.012 176.600 0.069 0.000 0.975 22 E CA 0.431 56.867 56.400 0.060 0.000 0.878 22 E CB 1.847 31.584 29.700 0.062 0.000 0.845 22 E HN -0.667 7.738 8.360 0.075 0.000 0.488 23 G N -2.290 106.571 108.800 0.101 0.000 2.782 23 G HA2 0.203 4.183 3.960 0.033 0.000 0.304 23 G HA3 0.203 4.215 3.960 0.087 0.000 0.304 23 G C -3.356 171.597 174.900 0.089 0.000 1.315 23 G CA -0.310 44.836 45.100 0.077 0.000 0.791 23 G HN -0.774 7.590 8.290 0.124 0.000 0.519 24 D N -1.091 119.303 120.400 -0.009 0.000 2.502 24 D HA 0.224 4.927 4.640 0.105 0.000 0.249 24 D C -1.463 174.758 176.300 -0.133 0.000 1.092 24 D CA -0.807 53.193 54.000 0.001 0.000 0.839 24 D CB 1.875 42.662 40.800 -0.023 0.000 1.264 24 D HN -0.073 8.234 8.370 -0.106 0.000 0.511 25 Y N 2.085 122.422 120.300 0.062 0.000 2.492 25 Y HA 0.134 4.712 4.550 0.047 0.000 0.346 25 Y C -0.510 175.445 175.900 0.092 0.000 0.997 25 Y CA -0.672 57.464 58.100 0.061 0.000 1.025 25 Y CB 3.912 42.400 38.460 0.048 0.000 1.263 25 Y HN -0.087 8.341 8.280 0.246 0.000 0.454 26 S N 2.990 118.822 115.700 0.219 0.000 2.603 26 S HA 0.383 4.963 4.470 0.185 0.000 0.268 26 S C -0.551 174.159 174.600 0.183 0.000 1.317 26 S CA -1.461 56.846 58.200 0.178 0.000 1.012 26 S CB -0.069 63.201 63.200 0.117 0.000 0.926 26 S HN 0.110 8.708 8.310 0.206 -0.164 0.539 27 P HA -0.212 4.261 4.420 0.088 0.000 0.215 27 P C 0.762 178.102 177.300 0.067 0.000 1.157 27 P CA 2.498 65.662 63.100 0.106 0.000 0.874 27 P CB 0.155 31.917 31.700 0.104 0.000 0.790 28 S N -4.293 111.448 115.700 0.068 0.000 2.399 28 S HA -0.322 4.167 4.470 0.032 0.000 0.231 28 S C 1.848 176.483 174.600 0.059 0.000 1.022 28 S CA 3.462 61.693 58.200 0.051 0.000 0.983 28 S CB -0.034 63.196 63.200 0.049 0.000 0.803 28 S HN -0.078 8.278 8.310 0.077 0.000 0.480 29 E N 2.310 122.573 120.200 0.104 0.000 2.152 29 E HA -0.255 4.171 4.350 0.126 0.000 0.192 29 E C 1.912 178.542 176.600 0.050 0.000 0.983 29 E CA 2.726 59.217 56.400 0.153 0.000 0.818 29 E CB -0.200 29.699 29.700 0.332 0.000 0.758 29 E HN -0.695 7.636 8.360 0.121 0.101 0.467 30 L N -3.628 117.620 121.223 0.042 0.000 2.633 30 L HA -0.235 4.037 4.340 -0.114 0.000 0.235 30 L C -0.106 176.734 176.870 -0.051 0.000 1.163 30 L CA 1.626 56.445 54.840 -0.035 0.000 0.859 30 L CB -0.026 42.033 42.059 0.001 0.000 0.973 30 L HN -0.042 8.251 8.230 0.106 0.000 0.451 31 A N -3.644 119.159 122.820 -0.029 0.000 2.085 31 A HA 0.022 4.314 4.320 -0.046 0.000 0.208 31 A C 0.810 178.371 177.584 -0.039 0.000 1.191 31 A CA 0.840 52.856 52.037 -0.034 0.000 0.799 31 A CB 0.273 19.263 19.000 -0.015 0.000 0.877 31 A HN -0.734 7.244 8.150 -0.003 0.171 0.473 32 R N -0.632 119.851 120.500 -0.029 0.000 2.075 32 R HA -0.192 4.137 4.340 -0.019 0.000 0.232 32 R C 1.365 177.632 176.300 -0.054 0.000 1.126 32 R CA 1.971 58.057 56.100 -0.025 0.000 0.963 32 R CB -0.003 30.304 30.300 0.011 0.000 0.858 32 R HN -0.585 7.575 8.270 -0.015 0.101 0.435 33 I N 0.952 121.462 120.570 -0.100 0.000 2.268 33 I HA -0.143 3.970 4.170 -0.096 0.000 0.298 33 I C -1.202 174.850 176.117 -0.107 0.000 1.185 33 I CA 0.176 61.400 61.300 -0.127 0.000 1.548 33 I CB -1.341 36.514 38.000 -0.242 0.000 1.492 33 I HN -0.700 7.437 8.210 -0.122 0.000 0.711 34 L N 3.560 124.729 121.223 -0.089 0.000 2.900 34 L HA 0.038 4.309 4.340 -0.116 0.000 0.308 34 L C -2.033 174.777 176.870 -0.099 0.000 0.787 34 L CA 0.049 54.823 54.840 -0.110 0.000 1.125 34 L CB 1.265 43.247 42.059 -0.128 0.000 1.754 34 L HN -0.516 7.669 8.230 -0.076 0.000 0.352 35 D N 0.741 121.066 120.400 -0.125 0.000 2.303 35 D HA 0.328 4.925 4.640 -0.072 0.000 0.236 35 D C -0.507 175.746 176.300 -0.078 0.000 1.068 35 D CA 0.056 53.998 54.000 -0.095 0.000 0.830 35 D CB 0.761 41.495 40.800 -0.110 0.000 1.109 35 D HN 0.061 8.328 8.370 -0.171 0.000 0.496 36 M N 3.047 122.615 119.600 -0.052 0.000 2.334 36 M HA -0.069 4.385 4.480 -0.042 0.000 0.266 36 M C 1.103 177.384 176.300 -0.033 0.000 1.082 36 M CA 1.094 56.370 55.300 -0.039 0.000 1.141 36 M CB 0.871 33.455 32.600 -0.027 0.000 1.380 36 M HN 0.451 8.713 8.290 -0.046 0.000 0.440 37 R N -3.603 116.879 120.500 -0.031 0.000 1.227 37 R HA -0.429 3.898 4.340 -0.022 0.000 0.022 37 R C 0.235 176.525 176.300 -0.017 0.000 0.961 37 R CA 1.770 57.856 56.100 -0.023 0.000 1.953 37 R CB -1.413 28.872 30.300 -0.024 0.000 0.169 37 R HN 0.202 8.452 8.270 -0.033 0.000 0.722 38 G N -2.083 106.707 108.800 -0.016 0.000 3.382 38 G HA2 0.228 4.182 3.960 -0.011 0.000 0.183 38 G HA3 0.228 4.181 3.960 -0.012 0.000 0.183 38 G C -1.823 173.069 174.900 -0.013 0.000 1.246 38 G CA -0.044 45.049 45.100 -0.013 0.000 0.828 38 G HN -0.128 8.117 8.290 -0.019 0.034 0.728 39 K N 0.241 120.634 120.400 -0.012 0.000 2.259 39 K HA 0.160 4.473 4.320 -0.012 0.000 0.252 39 K C -0.308 176.284 176.600 -0.013 0.000 0.936 39 K CA -0.326 55.954 56.287 -0.012 0.000 0.810 39 K CB 0.744 33.237 32.500 -0.011 0.000 1.143 39 K HN 0.042 8.285 8.250 -0.011 0.000 0.427 40 G N 3.532 112.324 108.800 -0.013 0.000 2.403 40 G HA2 -0.073 3.879 3.960 -0.013 0.000 0.393 40 G HA3 -0.073 3.878 3.960 -0.014 0.000 0.393 40 G C -0.613 174.278 174.900 -0.015 0.000 1.106 40 G CA -0.279 44.813 45.100 -0.014 0.000 1.305 40 G HN 0.387 8.669 8.290 -0.013 0.000 0.628 41 S N -0.035 115.657 115.700 -0.013 0.000 2.727 41 S HA 0.021 4.479 4.470 -0.020 0.000 0.249 41 S C 0.602 175.196 174.600 -0.010 0.000 1.079 41 S CA 0.459 58.650 58.200 -0.014 0.000 0.912 41 S CB 1.015 64.208 63.200 -0.012 0.000 0.861 41 S HN -0.051 8.252 8.310 -0.011 0.000 0.484 42 K N 2.770 123.167 120.400 -0.004 0.000 2.007 42 K HA -0.193 4.135 4.320 0.013 0.000 0.206 42 K C 2.204 178.802 176.600 -0.003 0.000 1.047 42 K CA 3.161 59.451 56.287 0.004 0.000 0.937 42 K CB -0.175 32.330 32.500 0.008 0.000 0.718 42 K HN 0.197 8.445 8.250 -0.005 0.000 0.438 43 K N -1.542 118.854 120.400 -0.007 0.000 2.155 43 K HA -0.228 4.088 4.320 -0.007 0.000 0.203 43 K C 2.015 178.604 176.600 -0.019 0.000 1.052 43 K CA 3.262 59.543 56.287 -0.010 0.000 0.948 43 K CB -0.416 32.078 32.500 -0.009 0.000 0.728 43 K HN -0.004 8.241 8.250 -0.008 0.000 0.448 44 V N -1.166 118.735 119.914 -0.021 0.000 2.307 44 V HA -0.314 3.793 4.120 -0.022 0.000 0.245 44 V C 1.979 178.051 176.094 -0.037 0.000 1.045 44 V CA 2.392 64.677 62.300 -0.025 0.000 1.024 44 V CB -0.581 31.229 31.823 -0.022 0.000 0.651 44 V HN -0.249 7.930 8.190 -0.017 0.000 0.449 45 I N -0.491 120.053 120.570 -0.044 0.000 2.353 45 I HA -0.341 3.932 4.170 -0.067 -0.143 0.248 45 I C 1.791 177.840 176.117 -0.113 0.000 1.119 45 I CA 2.839 64.097 61.300 -0.069 0.000 1.417 45 I CB 0.351 38.318 38.000 -0.055 0.000 1.078 45 I HN -0.791 7.399 8.210 -0.034 0.000 0.421 46 L N -1.691 119.478 121.223 -0.091 0.000 2.093 46 L HA -0.342 3.884 4.340 -0.189 0.000 0.208 46 L C 2.596 179.416 176.870 -0.083 0.000 1.085 46 L CA 2.838 57.617 54.840 -0.102 0.000 0.755 46 L CB -1.296 40.746 42.059 -0.028 0.000 0.904 46 L HN -0.618 7.578 8.230 -0.056 0.000 0.435 47 E N -1.102 119.066 120.200 -0.055 0.000 2.216 47 E HA -0.283 4.047 4.350 -0.034 0.000 0.192 47 E C 2.311 178.882 176.600 -0.049 0.000 0.988 47 E CA 2.706 59.081 56.400 -0.040 0.000 0.834 47 E CB -0.216 29.468 29.700 -0.025 0.000 0.772 47 E HN -0.612 7.720 8.360 -0.047 0.000 0.479 48 D N 0.296 120.658 120.400 -0.064 0.000 2.178 48 D HA -0.197 4.415 4.640 -0.047 0.000 0.202 48 D C 2.423 178.669 176.300 -0.089 0.000 0.974 48 D CA 3.325 57.286 54.000 -0.066 0.000 0.841 48 D CB -0.014 40.747 40.800 -0.066 0.000 0.953 48 D HN -0.601 7.730 8.370 -0.066 0.000 0.478 49 L N -1.231 119.905 121.223 -0.145 0.000 2.093 49 L HA -0.334 3.893 4.340 -0.188 0.000 0.208 49 L C 1.775 178.583 176.870 -0.103 0.000 1.085 49 L CA 2.980 57.703 54.840 -0.195 0.000 0.755 49 L CB -0.151 41.669 42.059 -0.400 0.000 0.904 49 L HN -0.353 7.781 8.230 -0.159 0.000 0.435 50 K N -1.161 119.199 120.400 -0.068 0.000 2.097 50 K HA -0.296 4.015 4.320 -0.016 0.000 0.206 50 K C 2.483 179.071 176.600 -0.021 0.000 1.049 50 K CA 3.129 59.399 56.287 -0.028 0.000 0.933 50 K CB -0.252 32.237 32.500 -0.018 0.000 0.717 50 K HN -0.651 7.553 8.250 -0.077 0.000 0.442 51 V N -1.001 118.896 119.914 -0.028 0.000 2.407 51 V HA -0.364 3.749 4.120 -0.012 0.000 0.245 51 V C 1.802 177.885 176.094 -0.018 0.000 1.041 51 V CA 3.000 65.289 62.300 -0.019 0.000 1.040 51 V CB 0.021 31.833 31.823 -0.018 0.000 0.671 51 V HN -0.839 7.328 8.190 -0.038 0.000 0.455 52 I N 0.084 120.636 120.570 -0.029 0.000 2.252 52 I HA -0.547 3.614 4.170 -0.015 0.000 0.245 52 I C 1.814 177.925 176.117 -0.010 0.000 1.102 52 I CA 4.373 65.659 61.300 -0.024 0.000 1.385 52 I CB -0.109 37.866 38.000 -0.042 0.000 1.064 52 I HN -0.322 7.862 8.210 -0.044 0.000 0.414 53 S N -0.783 114.911 115.700 -0.009 0.000 2.400 53 S HA -0.353 4.129 4.470 0.021 0.000 0.232 53 S C 1.323 175.931 174.600 0.014 0.000 1.025 53 S CA 3.224 61.431 58.200 0.012 0.000 0.993 53 S CB -0.344 62.867 63.200 0.020 0.000 0.808 53 S HN 0.046 8.235 8.310 -0.024 0.106 0.478 54 K N -1.614 118.791 120.400 0.007 0.000 2.116 54 K HA -0.124 4.202 4.320 0.011 0.000 0.203 54 K C 1.787 178.391 176.600 0.007 0.000 1.052 54 K CA 2.384 58.675 56.287 0.008 0.000 0.952 54 K CB 0.425 32.928 32.500 0.005 0.000 0.729 54 K HN -0.345 7.881 8.250 0.002 0.025 0.446 55 I N -3.996 116.577 120.570 0.005 0.000 2.480 55 I HA -0.098 4.075 4.170 0.005 0.000 0.251 55 I C 1.325 177.447 176.117 0.008 0.000 1.124 55 I CA 2.120 63.423 61.300 0.005 0.000 1.444 55 I CB -0.266 37.736 38.000 0.002 0.000 1.098 55 I HN -0.850 7.361 8.210 0.002 0.000 0.428 56 A N 0.818 123.644 122.820 0.010 0.000 1.972 56 A HA -0.282 4.243 4.320 0.014 -0.197 0.219 56 A C 1.678 179.273 177.584 0.018 0.000 1.169 56 A CA 3.121 55.167 52.037 0.015 0.000 0.635 56 A CB -0.586 18.427 19.000 0.020 0.000 0.810 56 A HN 0.337 8.492 8.150 0.008 0.000 0.446 57 K N -4.011 116.399 120.400 0.017 0.000 2.243 57 K HA -0.098 4.372 4.320 0.019 -0.139 0.201 57 K C 2.518 179.126 176.600 0.013 0.000 1.051 57 K CA 2.269 58.566 56.287 0.017 0.000 0.970 57 K CB -0.096 32.415 32.500 0.018 0.000 0.755 57 K HN 0.064 8.271 8.250 0.015 0.052 0.465 58 R N -1.510 118.997 120.500 0.011 0.000 2.153 58 R HA -0.185 4.161 4.340 0.009 0.000 0.218 58 R C 1.783 178.088 176.300 0.009 0.000 1.072 58 R CA 2.270 58.376 56.100 0.009 0.000 0.990 58 R CB 0.136 30.441 30.300 0.008 0.000 0.889 58 R HN -0.206 8.071 8.270 0.011 0.000 0.452 59 E N -1.474 118.732 120.200 0.010 0.000 2.476 59 E HA -0.012 4.343 4.350 0.008 0.000 0.191 59 E C 0.138 176.744 176.600 0.011 0.000 1.064 59 E CA -0.162 56.243 56.400 0.010 0.000 0.866 59 E CB -0.416 29.290 29.700 0.010 0.000 0.952 59 E HN -0.539 7.827 8.360 0.011 0.000 0.492 60 G N -0.718 108.089 108.800 0.012 0.000 2.221 60 G HA2 -0.464 3.503 3.960 0.012 0.000 0.265 60 G HA3 -0.464 3.503 3.960 0.011 0.000 0.265 60 G C -1.236 173.673 174.900 0.014 0.000 1.041 60 G CA 0.313 45.420 45.100 0.012 0.000 0.807 60 G HN -0.327 7.779 8.290 0.011 0.190 0.502 61 M N -1.074 118.536 119.600 0.017 0.000 2.436 61 M HA 0.450 4.942 4.480 0.020 0.000 0.331 61 M C -1.697 174.619 176.300 0.026 0.000 1.135 61 M CA -0.373 54.940 55.300 0.021 0.000 0.987 61 M CB 4.185 36.798 32.600 0.022 0.000 1.687 61 M HN -0.466 7.834 8.290 0.017 0.000 0.445 62 V N -0.796 119.135 119.914 0.028 0.000 2.417 62 V HA 0.472 4.613 4.120 0.034 0.000 0.291 62 V C -2.089 174.032 176.094 0.044 0.000 1.024 62 V CA -1.361 60.959 62.300 0.033 0.000 0.861 62 V CB 1.481 33.320 31.823 0.026 0.000 0.985 62 V HN 0.233 8.439 8.190 0.027 0.000 0.436 63 L N 6.135 127.393 121.223 0.059 0.000 2.264 63 L HA 0.600 5.201 4.340 0.085 -0.210 0.289 63 L C -0.016 176.900 176.870 0.078 0.000 1.044 63 L CA -0.897 53.995 54.840 0.088 0.000 0.807 63 L CB 1.155 43.290 42.059 0.127 0.000 1.192 63 L HN 0.296 8.560 8.230 0.056 0.000 0.425 64 L N 6.371 127.631 121.223 0.061 0.000 2.287 64 L HA 0.324 4.674 4.340 0.017 0.000 0.287 64 L C -1.568 175.290 176.870 -0.020 0.000 1.022 64 L CA -0.529 54.323 54.840 0.020 0.000 0.814 64 L CB 1.780 43.844 42.059 0.008 0.000 1.217 64 L HN 0.170 8.442 8.230 0.070 0.000 0.420 65 I N 3.151 123.677 120.570 -0.073 0.000 2.378 65 I HA 0.533 4.798 4.170 -0.345 -0.302 0.291 65 I C -0.170 175.846 176.117 -0.169 0.000 0.992 65 I CA -1.613 59.547 61.300 -0.233 0.000 1.154 65 I CB 1.496 39.316 38.000 -0.300 0.000 1.315 65 I HN 0.133 8.320 8.210 -0.039 0.000 0.448 66 K N 8.519 128.802 120.400 -0.193 0.000 2.276 66 K HA 0.271 4.541 4.320 -0.085 0.000 0.283 66 K C -2.178 174.360 176.600 -0.104 0.000 1.044 66 K CA -2.134 54.082 56.287 -0.118 0.000 0.944 66 K CB 0.617 33.057 32.500 -0.099 0.000 1.012 66 K HN -0.074 8.012 8.250 -0.274 0.000 0.472 67 P HA -0.084 4.325 4.420 -0.018 0.000 0.267 67 P C -1.587 175.715 177.300 0.004 0.000 1.209 67 P CA 0.188 63.277 63.100 -0.018 0.000 0.763 67 P CB 0.520 32.218 31.700 -0.005 0.000 0.816 68 A N 5.345 128.179 122.820 0.023 0.000 2.462 68 A HA -0.014 4.404 4.320 0.018 -0.088 0.243 68 A C -1.020 176.636 177.584 0.120 0.000 1.076 68 A CA 0.092 52.153 52.037 0.041 0.000 0.773 68 A CB 0.926 19.933 19.000 0.012 0.000 1.010 68 A HN 0.158 8.319 8.150 0.018 0.000 0.493 69 Q N -0.651 119.217 119.800 0.114 0.000 2.421 69 Q HA 0.336 4.860 4.340 0.306 0.000 0.280 69 Q C -1.504 174.609 176.000 0.188 0.000 1.085 69 Q CA -2.100 53.815 55.803 0.187 0.000 0.807 69 Q CB 3.686 32.493 28.738 0.115 0.000 1.405 69 Q HN -0.063 8.252 8.270 0.075 0.000 0.419 70 C N 3.363 122.837 119.300 0.290 0.000 2.373 70 C HA 0.322 5.121 4.460 0.208 -0.214 0.354 70 C C 0.831 175.934 174.990 0.189 0.000 1.249 70 C CA -0.402 58.770 59.018 0.258 0.000 1.784 70 C CB 1.348 29.304 27.740 0.360 0.000 2.408 70 C HN 0.425 8.902 8.230 0.413 0.000 0.542 71 R N 7.565 128.155 120.500 0.151 0.000 2.275 71 R HA -0.101 4.279 4.340 0.067 0.000 0.199 71 R C 1.078 177.400 176.300 0.036 0.000 0.989 71 R CA 1.973 58.120 56.100 0.078 0.000 1.016 71 R CB 0.287 30.621 30.300 0.057 0.000 0.918 71 R HN 0.263 8.643 8.270 0.184 0.000 0.473 72 K N -1.918 118.527 120.400 0.075 0.000 2.141 72 K HA -0.086 4.221 4.320 -0.023 0.000 0.202 72 K C 1.158 177.794 176.600 0.060 0.000 1.045 72 K CA 2.246 58.558 56.287 0.042 0.000 0.971 72 K CB 0.547 33.100 32.500 0.089 0.000 0.795 72 K HN 0.315 8.588 8.250 0.137 0.059 0.459 73 C N -3.859 115.505 119.300 0.107 0.000 2.674 73 C HA 0.321 4.829 4.460 0.081 0.000 0.276 73 C C 1.217 176.283 174.990 0.127 0.000 1.300 73 C CA -0.407 58.679 59.018 0.113 0.000 1.732 73 C CB 2.516 30.336 27.740 0.133 0.000 2.076 73 C HN -0.123 8.192 8.230 0.140 0.000 0.548 74 G N 0.669 109.548 108.800 0.132 0.000 2.234 74 G HA2 -0.408 3.597 3.960 0.075 0.000 0.235 74 G HA3 -0.408 3.597 3.960 0.075 0.000 0.235 74 G C -0.359 174.613 174.900 0.120 0.000 0.997 74 G CA -0.370 44.791 45.100 0.101 0.000 0.623 74 G HN -0.457 7.914 8.290 0.134 0.000 0.514 75 F N 3.227 123.205 119.950 0.047 0.000 2.623 75 F HA -0.185 4.331 4.527 -0.020 0.000 0.383 75 F C -0.819 175.019 175.800 0.064 0.000 1.077 75 F CA 0.642 58.654 58.000 0.020 0.000 1.268 75 F CB 0.971 39.974 39.000 0.004 0.000 1.053 75 F HN -0.735 7.668 8.300 0.329 0.095 0.571 76 V N 6.251 125.998 119.914 -0.279 0.000 2.370 76 V HA 0.011 4.191 4.120 0.100 0.000 0.283 76 V C -1.087 174.921 176.094 -0.143 0.000 1.023 76 V CA -0.499 61.738 62.300 -0.104 0.000 0.857 76 V CB 0.570 32.313 31.823 -0.134 0.000 0.985 76 V HN -0.043 7.712 8.190 -0.725 0.000 0.443 77 F N 7.785 127.748 119.950 0.022 0.000 2.397 77 F HA 0.116 4.693 4.527 0.082 0.000 0.331 77 F C -0.142 175.664 175.800 0.011 0.000 1.090 77 F CA -0.687 57.347 58.000 0.056 0.000 1.065 77 F CB 2.486 41.542 39.000 0.093 0.000 1.184 77 F HN -0.271 8.262 8.300 0.388 0.000 0.499 78 K N 1.919 122.424 120.400 0.175 0.000 2.436 78 K HA -0.102 4.248 4.320 0.049 0.000 0.275 78 K C -0.542 176.117 176.600 0.097 0.000 0.999 78 K CA 0.275 56.619 56.287 0.095 0.000 0.980 78 K CB 0.487 33.030 32.500 0.071 0.000 0.919 78 K HN 0.268 8.621 8.250 0.172 0.000 0.484 79 A N 3.887 126.732 122.820 0.042 0.000 2.553 79 A HA -0.157 4.161 4.320 -0.003 0.000 0.258 79 A C -0.834 176.768 177.584 0.030 0.000 1.069 79 A CA 1.060 53.102 52.037 0.009 0.000 0.767 79 A CB -0.171 18.813 19.000 -0.027 0.000 0.997 79 A HN 0.313 8.479 8.150 0.026 0.000 0.512 80 E N 2.570 122.789 120.200 0.031 0.000 2.359 80 E HA 0.169 4.561 4.350 0.071 0.000 0.266 80 E C -0.776 175.886 176.600 0.104 0.000 0.920 80 E CA -0.576 55.863 56.400 0.064 0.000 0.788 80 E CB 2.290 32.027 29.700 0.062 0.000 1.279 80 E HN -0.061 8.300 8.360 0.001 0.000 0.438 81 I N -1.059 119.590 120.570 0.131 0.000 4.169 81 I HA 0.150 4.523 4.170 0.339 0.000 0.230 81 I C -0.160 176.036 176.117 0.131 0.000 1.009 81 I CA 0.329 61.744 61.300 0.192 0.000 1.554 81 I CB 0.071 38.160 38.000 0.148 0.000 1.437 81 I HN 0.078 8.346 8.210 0.097 0.000 0.458 82 N N 0.185 118.930 118.700 0.075 0.000 2.412 82 N HA -0.017 4.748 4.740 0.043 0.000 0.254 82 N C -1.528 174.001 175.510 0.032 0.000 1.232 82 N CA 0.831 53.908 53.050 0.044 0.000 0.880 82 N CB 0.488 38.992 38.487 0.028 0.000 1.076 82 N HN -0.051 8.371 8.380 0.069 0.000 0.458 83 I N 4.503 125.082 120.570 0.015 0.000 2.353 83 I HA 0.165 4.327 4.170 -0.013 0.000 0.293 83 I C -2.090 174.006 176.117 -0.035 0.000 0.992 83 I CA -2.433 58.860 61.300 -0.011 0.000 1.268 83 I CB 1.258 39.252 38.000 -0.009 0.000 1.387 83 I HN 0.086 8.305 8.210 0.014 0.000 0.478 84 P HA 0.247 4.638 4.420 -0.048 0.000 0.275 84 P C -0.570 176.678 177.300 -0.088 0.000 1.227 84 P CA -0.483 62.572 63.100 -0.074 0.000 0.781 84 P CB 0.546 32.183 31.700 -0.106 0.000 0.906 85 S N 1.189 116.847 115.700 -0.070 0.000 2.470 85 S HA -0.044 4.375 4.470 -0.085 0.000 0.225 85 S C 0.048 174.596 174.600 -0.087 0.000 1.006 85 S CA 1.216 59.370 58.200 -0.076 0.000 0.934 85 S CB 0.321 63.486 63.200 -0.059 0.000 0.778 85 S HN 0.306 8.584 8.310 -0.054 0.000 0.517 86 R N -2.527 117.926 120.500 -0.079 0.000 2.668 86 R HA 0.090 4.384 4.340 -0.076 0.000 0.272 86 R C -1.267 174.992 176.300 -0.068 0.000 1.019 86 R CA -1.133 54.926 56.100 -0.067 0.000 0.894 86 R CB 3.053 33.329 30.300 -0.040 0.000 1.228 86 R HN -0.538 7.636 8.270 -0.074 0.052 0.460 87 C N 4.817 124.089 119.300 -0.047 0.000 2.629 87 C HA 0.129 4.542 4.460 -0.080 0.000 0.410 87 C C 0.085 175.133 174.990 0.098 0.000 1.339 87 C CA -0.809 58.222 59.018 0.022 0.000 1.810 87 C CB 1.139 28.940 27.740 0.102 0.000 2.549 87 C HN 0.657 8.865 8.230 -0.038 0.000 0.589 88 P HA -0.076 4.381 4.420 0.061 0.000 0.223 88 P C -0.187 177.140 177.300 0.045 0.000 1.151 88 P CA 1.252 64.414 63.100 0.104 0.000 0.787 88 P CB 0.186 31.967 31.700 0.135 0.000 0.788 89 K N -1.819 118.597 120.400 0.026 0.000 2.108 89 K HA -0.078 4.177 4.320 -0.109 0.000 0.204 89 K C 0.672 177.202 176.600 -0.116 0.000 1.036 89 K CA 1.414 57.625 56.287 -0.127 0.000 0.965 89 K CB 0.358 32.623 32.500 -0.391 0.000 0.804 89 K HN 0.462 8.752 8.250 0.139 0.043 0.454 90 C N -2.684 116.572 119.300 -0.074 0.000 1.709 90 C HA 0.166 4.588 4.460 -0.062 0.000 0.096 90 C C -0.319 174.671 174.990 0.000 0.000 2.842 90 C CA -1.486 57.507 59.018 -0.042 0.000 1.887 90 C CB 1.845 29.566 27.740 -0.030 0.000 2.592 90 C HN -0.186 8.021 8.230 -0.038 0.000 0.275 91 K N -1.731 118.681 120.400 0.020 0.000 2.603 91 K HA 0.130 4.454 4.320 0.008 0.000 0.216 91 K C -0.485 176.128 176.600 0.023 0.000 1.562 91 K CA -0.192 56.105 56.287 0.016 0.000 1.012 91 K CB 1.551 34.059 32.500 0.014 0.000 1.280 91 K HN 0.188 8.459 8.250 0.035 0.000 0.620 92 S N 1.631 117.363 115.700 0.054 0.000 2.549 92 S HA 0.053 4.578 4.470 0.091 0.000 0.286 92 S C 0.088 174.697 174.600 0.015 0.000 1.314 92 S CA 0.431 58.682 58.200 0.084 0.000 1.062 92 S CB 0.783 64.082 63.200 0.165 0.000 0.865 92 S HN -0.175 8.175 8.310 0.065 0.000 0.498 93 E N 2.664 122.823 120.200 -0.069 0.000 2.463 93 E HA 0.076 4.337 4.350 -0.149 0.000 0.193 93 E C -0.468 175.956 176.600 -0.293 0.000 1.041 93 E CA -0.205 56.068 56.400 -0.211 0.000 0.879 93 E CB 0.541 30.066 29.700 -0.292 0.000 0.997 93 E HN 0.391 8.718 8.360 -0.055 0.000 0.478 94 W N -0.058 121.235 121.300 -0.012 0.000 2.228 94 W HA 0.145 4.800 4.660 -0.008 0.000 0.364 94 W C -1.682 174.833 176.519 -0.006 0.000 0.917 94 W CA -1.183 56.160 57.345 -0.004 0.000 1.513 94 W CB -0.649 28.816 29.460 0.009 0.000 1.494 94 W HN -0.145 8.044 8.180 0.154 0.083 0.346 95 I N 1.576 122.224 120.570 0.130 0.000 2.465 95 I HA 0.495 4.911 4.170 0.086 -0.195 0.291 95 I C -0.334 175.827 176.117 0.073 0.000 1.014 95 I CA -1.888 59.444 61.300 0.054 0.000 1.093 95 I CB 2.357 40.308 38.000 -0.081 0.000 1.267 95 I HN -0.505 7.741 8.210 0.060 0.000 0.431 96 E N 6.943 127.187 120.200 0.073 0.000 2.259 96 E HA 0.060 4.457 4.350 0.078 0.000 0.281 96 E C -0.767 175.850 176.600 0.028 0.000 1.027 96 E CA -0.743 55.694 56.400 0.062 0.000 0.838 96 E CB 1.676 31.411 29.700 0.058 0.000 1.066 96 E HN 0.165 8.570 8.360 0.075 0.000 0.401 97 E N 5.067 125.284 120.200 0.029 0.000 2.344 97 E HA 0.063 4.422 4.350 0.014 0.000 0.270 97 E C -1.233 175.361 176.600 -0.010 0.000 1.021 97 E CA -2.125 54.288 56.400 0.021 0.000 0.887 97 E CB 0.492 30.219 29.700 0.045 0.000 0.997 97 E HN 0.207 8.591 8.360 0.041 0.000 0.429 98 P HA -0.030 4.415 4.420 -0.153 -0.117 0.270 98 P C -1.028 176.117 177.300 -0.258 0.000 1.223 98 P CA -0.141 62.843 63.100 -0.193 0.000 0.785 98 P CB 0.849 32.366 31.700 -0.305 0.000 0.923 99 R N -1.118 119.203 120.500 -0.299 0.000 2.393 99 R HA 0.243 4.540 4.340 -0.071 0.000 0.310 99 R C -1.072 175.045 176.300 -0.305 0.000 0.968 99 R CA -0.795 55.191 56.100 -0.189 0.000 0.867 99 R CB 2.525 32.773 30.300 -0.087 0.000 1.124 99 R HN -0.008 8.078 8.270 -0.306 0.000 0.450 100 F N 3.950 123.920 119.950 0.034 0.000 2.427 100 F HA 0.467 5.138 4.527 0.028 -0.127 0.346 100 F C -0.635 175.189 175.800 0.040 0.000 1.120 100 F CA -0.702 57.319 58.000 0.035 0.000 1.033 100 F CB 1.546 40.569 39.000 0.038 0.000 1.126 100 F HN 0.316 8.730 8.300 0.189 0.000 0.462 101 K N 1.316 121.825 120.400 0.182 0.000 2.469 101 K HA 0.490 4.885 4.320 0.126 0.000 0.254 101 K C -1.960 174.702 176.600 0.104 0.000 0.939 101 K CA -1.464 54.892 56.287 0.116 0.000 0.812 101 K CB 5.173 37.711 32.500 0.062 0.000 1.301 101 K HN -0.113 8.244 8.250 0.179 0.000 0.433 102 L N 1.919 123.191 121.223 0.081 0.000 2.333 102 L HA 0.350 4.728 4.340 0.065 0.000 0.280 102 L C -1.305 175.592 176.870 0.046 0.000 1.004 102 L CA -0.502 54.375 54.840 0.062 0.000 0.820 102 L CB 2.520 44.612 42.059 0.056 0.000 1.247 102 L HN 0.056 8.334 8.230 0.079 0.000 0.416 103 E N 3.555 123.778 120.200 0.038 0.000 2.187 103 E HA 0.337 4.703 4.350 0.027 0.000 0.268 103 E C -1.637 174.978 176.600 0.024 0.000 0.896 103 E CA -1.050 55.367 56.400 0.028 0.000 0.766 103 E CB 3.656 33.370 29.700 0.024 0.000 1.142 103 E HN 0.173 8.557 8.360 0.041 0.000 0.408 104 R N 3.422 123.935 120.500 0.020 0.000 2.207 104 R HA 0.121 4.471 4.340 0.017 0.000 0.334 104 R C -0.239 176.070 176.300 0.014 0.000 1.013 104 R CA -0.085 56.025 56.100 0.017 0.000 0.858 104 R CB 0.894 31.203 30.300 0.016 0.000 1.094 104 R HN 0.408 8.691 8.270 0.020 0.000 0.457 105 K N 0.000 120.408 120.400 0.013 0.000 2.780 105 K HA 0.000 4.326 4.320 0.010 0.000 0.191 105 K CA 0.000 56.293 56.287 0.010 0.000 0.838 105 K CB 0.000 32.506 32.500 0.010 0.000 1.064 105 K HN 0.000 8.258 8.250 0.014 0.000 0.543