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 2ksu_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAVPDKPVE VKGSQKTVMF PHAPHEKVEC VTCHHLVDGK ESYAKCGSSG DATA SEQUENCE CHDDLTAKKG EKSLYYVVHA RGELKHTSCL ACHSKVVAEK PELKKDLTGC DATA SEQUENCE AKSKCHP 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 4.043 4.320 -0.462 0.000 0.244 1 A C 0.000 177.394 177.584 -0.317 0.000 1.274 1 A CA 0.000 51.813 52.037 -0.373 0.000 0.836 1 A CB 0.000 18.725 19.000 -0.458 0.000 0.831 2 P HA 0.024 4.321 4.420 -0.205 0.000 0.269 2 P C -0.942 176.231 177.300 -0.212 0.000 1.217 2 P CA -0.451 62.483 63.100 -0.277 0.000 0.783 2 P CB 0.735 32.254 31.700 -0.301 0.000 0.898 3 A N 1.734 124.465 122.820 -0.148 0.000 2.451 3 A HA -0.045 4.211 4.320 -0.105 0.000 0.266 3 A C 0.026 177.530 177.584 -0.132 0.000 1.119 3 A CA -0.320 51.649 52.037 -0.114 0.000 0.786 3 A CB 0.260 19.212 19.000 -0.081 0.000 1.061 3 A HN -0.036 8.036 8.150 -0.129 0.000 0.503 4 V N 4.324 124.160 119.914 -0.129 0.000 2.509 4 V HA -0.006 3.950 4.120 -0.274 0.000 0.297 4 V C -1.310 174.698 176.094 -0.143 0.000 1.014 4 V CA -2.113 60.082 62.300 -0.175 0.000 1.127 4 V CB 0.955 32.719 31.823 -0.099 0.000 0.925 4 V HN 0.104 8.233 8.190 -0.101 0.000 0.480 5 P HA 0.180 4.570 4.420 -0.050 0.000 0.276 5 P C -0.969 176.326 177.300 -0.008 0.000 1.253 5 P CA -0.565 62.489 63.100 -0.077 0.000 0.766 5 P CB 0.807 32.483 31.700 -0.041 0.000 0.845 6 D N 0.590 120.994 120.400 0.007 0.000 2.363 6 D HA -0.211 4.448 4.640 0.032 0.000 0.226 6 D C -0.388 175.933 176.300 0.035 0.000 1.020 6 D CA 1.057 55.071 54.000 0.023 0.000 0.892 6 D CB 0.240 41.045 40.800 0.008 0.000 0.900 6 D HN 0.313 8.681 8.370 -0.004 0.000 0.531 7 K N -0.526 119.904 120.400 0.051 0.000 2.156 7 K HA 0.326 4.665 4.320 0.033 0.000 0.254 7 K C -2.329 174.327 176.600 0.095 0.000 0.950 7 K CA -3.161 53.158 56.287 0.053 0.000 0.849 7 K CB -0.053 32.473 32.500 0.042 0.000 1.100 7 K HN -0.672 7.528 8.250 0.050 0.079 0.434 8 P HA 0.245 4.823 4.420 0.027 -0.142 0.279 8 P C -0.821 176.536 177.300 0.094 0.000 1.239 8 P CA -0.826 62.300 63.100 0.043 0.000 0.789 8 P CB 0.793 32.486 31.700 -0.013 0.000 0.933 9 V N -0.831 119.169 119.914 0.144 0.000 2.435 9 V HA 0.318 4.504 4.120 0.111 0.000 0.290 9 V C -0.641 175.520 176.094 0.112 0.000 1.030 9 V CA -2.315 60.070 62.300 0.142 0.000 0.881 9 V CB 1.297 33.238 31.823 0.197 0.000 0.983 9 V HN 0.152 8.448 8.190 0.176 0.000 0.445 10 E N 5.424 125.672 120.200 0.080 0.000 2.360 10 E HA -0.096 4.290 4.350 0.060 0.000 0.269 10 E C -0.274 176.360 176.600 0.056 0.000 1.022 10 E CA 0.901 57.338 56.400 0.062 0.000 0.887 10 E CB 0.419 30.149 29.700 0.050 0.000 0.990 10 E HN 0.411 8.815 8.360 0.074 0.000 0.426 11 V N 6.119 126.059 119.914 0.043 0.000 2.294 11 V HA 0.107 4.246 4.120 0.032 0.000 0.258 11 V C -1.397 174.718 176.094 0.036 0.000 1.080 11 V CA -1.711 60.605 62.300 0.028 0.000 1.128 11 V CB -0.530 31.289 31.823 -0.007 0.000 1.323 11 V HN 1.030 9.124 8.190 0.040 0.120 0.498 12 K N 3.991 124.417 120.400 0.043 0.000 2.036 12 K HA -0.258 4.094 4.320 0.053 0.000 0.246 12 K C 0.397 177.030 176.600 0.056 0.000 1.148 12 K CA 0.545 56.861 56.287 0.049 0.000 1.200 12 K CB -1.813 30.713 32.500 0.044 0.000 0.964 12 K HN 0.017 8.293 8.250 0.043 0.000 0.364 13 G N 3.348 112.191 108.800 0.071 0.000 2.792 13 G HA2 -0.118 3.891 3.960 0.081 0.000 0.147 13 G HA3 -0.118 3.914 3.960 0.119 0.000 0.147 13 G C -0.590 174.358 174.900 0.080 0.000 1.838 13 G CA 0.181 45.334 45.100 0.089 0.000 0.980 13 G HN -0.183 8.157 8.290 0.077 -0.004 0.436 14 S N -0.872 114.881 115.700 0.087 0.000 2.325 14 S HA -0.178 4.320 4.470 0.046 0.000 0.214 14 S C 1.106 175.733 174.600 0.044 0.000 1.031 14 S CA 2.242 60.474 58.200 0.054 0.000 0.972 14 S CB 0.232 63.451 63.200 0.032 0.000 0.908 14 S HN 0.021 8.401 8.310 0.117 0.000 0.453 15 Q N -0.979 118.852 119.800 0.052 0.000 2.589 15 Q HA 0.022 4.384 4.340 0.037 0.000 0.216 15 Q C -0.157 175.880 176.000 0.062 0.000 0.774 15 Q CA 0.020 55.849 55.803 0.044 0.000 0.909 15 Q CB 0.437 29.191 28.738 0.026 0.000 1.283 15 Q HN -0.299 8.011 8.270 0.068 0.000 0.597 16 K N 1.758 122.209 120.400 0.085 0.000 2.414 16 K HA 0.003 4.378 4.320 0.091 0.000 0.272 16 K C -0.923 175.749 176.600 0.120 0.000 0.993 16 K CA 0.105 56.462 56.287 0.117 0.000 0.964 16 K CB 0.623 33.227 32.500 0.175 0.000 0.925 16 K HN -0.264 8.037 8.250 0.084 0.000 0.487 17 T N 1.862 116.475 114.554 0.098 0.000 2.795 17 T HA 0.053 4.445 4.350 0.070 0.000 0.282 17 T C -0.944 173.791 174.700 0.058 0.000 0.980 17 T CA -0.323 61.820 62.100 0.072 0.000 1.012 17 T CB 1.226 70.127 68.868 0.055 0.000 0.936 17 T HN 0.094 8.390 8.240 0.094 0.000 0.457 18 V N 5.531 125.465 119.914 0.033 0.000 2.577 18 V HA 0.215 4.328 4.120 -0.012 0.000 0.303 18 V C -1.513 174.590 176.094 0.016 0.000 1.042 18 V CA -1.586 60.709 62.300 -0.009 0.000 0.872 18 V CB 3.292 35.063 31.823 -0.087 0.000 0.998 18 V HN 0.399 8.613 8.190 0.039 0.000 0.423 19 M N 4.685 124.300 119.600 0.026 0.000 2.294 19 M HA 0.463 5.129 4.480 0.068 -0.145 0.335 19 M C -1.754 174.595 176.300 0.081 0.000 1.079 19 M CA -0.391 54.941 55.300 0.053 0.000 0.982 19 M CB 2.394 35.016 32.600 0.037 0.000 1.651 19 M HN 0.079 8.377 8.290 0.014 0.000 0.437 20 F N 4.514 124.422 119.950 -0.070 0.000 2.427 20 F HA 0.596 5.084 4.527 -0.066 0.000 0.346 20 F C -2.794 172.953 175.800 -0.087 0.000 1.120 20 F CA -2.963 54.971 58.000 -0.110 0.000 1.033 20 F CB 3.436 42.299 39.000 -0.228 0.000 1.126 20 F HN 0.222 8.644 8.300 0.205 0.000 0.462 21 P HA 0.286 4.525 4.420 -0.302 0.000 0.290 21 P C -0.807 175.966 177.300 -0.878 0.000 1.276 21 P CA -0.324 62.452 63.100 -0.540 0.000 0.808 21 P CB 1.961 33.514 31.700 -0.245 0.000 0.966 22 H N 4.269 123.111 119.070 -0.381 0.000 2.465 22 H HA -0.173 4.268 4.556 -0.192 0.000 0.289 22 H C 2.219 177.524 175.328 -0.039 0.000 1.022 22 H CA 3.978 59.939 56.048 -0.146 0.000 1.340 22 H CB 0.594 30.381 29.762 0.041 0.000 1.437 22 H HN 0.487 8.723 8.280 -0.074 0.000 0.539 23 A N 1.301 124.143 122.820 0.038 0.000 1.884 23 A HA -0.229 4.113 4.320 0.036 0.000 0.219 23 A C -0.830 176.728 177.584 -0.043 0.000 1.197 23 A CA 4.165 56.205 52.037 0.005 0.000 0.637 23 A CB -2.566 16.421 19.000 -0.022 0.000 0.827 23 A HN 0.595 8.753 8.150 0.013 0.000 0.450 24 P HA -0.110 4.179 4.420 -0.219 0.000 0.234 24 P C -0.829 176.186 177.300 -0.476 0.000 1.167 24 P CA 1.607 64.530 63.100 -0.295 0.000 0.763 24 P CB -0.217 31.268 31.700 -0.359 0.000 0.835 25 H N -3.406 115.650 119.070 -0.024 0.000 2.676 25 H HA 0.299 4.917 4.556 0.104 0.000 0.238 25 H C -1.012 174.407 175.328 0.152 0.000 1.276 25 H CA -0.833 55.274 56.048 0.098 0.000 0.983 25 H CB 0.149 30.034 29.762 0.204 0.000 2.000 25 H HN -0.077 8.027 8.280 0.022 0.190 0.584 26 E N -1.748 118.542 120.200 0.150 0.000 2.476 26 E HA 0.035 4.499 4.350 0.191 0.000 0.196 26 E C -0.095 176.566 176.600 0.101 0.000 1.029 26 E CA 0.654 57.135 56.400 0.136 0.000 0.896 26 E CB 0.484 30.234 29.700 0.084 0.000 1.012 26 E HN -0.520 7.879 8.360 0.065 0.000 0.475 27 K N -2.225 118.233 120.400 0.097 0.000 2.438 27 K HA 0.097 4.457 4.320 0.066 0.000 0.206 27 K C -1.506 175.150 176.600 0.094 0.000 1.081 27 K CA 0.083 56.413 56.287 0.072 0.000 1.053 27 K CB 0.959 33.480 32.500 0.035 0.000 0.908 27 K HN -0.111 8.136 8.250 0.107 0.068 0.556 28 V N 0.108 120.108 119.914 0.142 0.000 2.370 28 V HA 0.058 4.248 4.120 0.115 0.000 0.279 28 V C -0.335 175.862 176.094 0.171 0.000 1.029 28 V CA -1.455 60.937 62.300 0.154 0.000 0.870 28 V CB 0.289 32.232 31.823 0.200 0.000 0.984 28 V HN -0.412 7.885 8.190 0.179 0.000 0.451 29 E N 5.617 125.900 120.200 0.138 0.000 2.568 29 E HA -0.193 4.245 4.350 0.146 0.000 0.262 29 E C 1.367 178.084 176.600 0.194 0.000 0.961 29 E CA 0.984 57.473 56.400 0.149 0.000 0.945 29 E CB 1.063 30.835 29.700 0.120 0.000 0.924 29 E HN 0.179 8.606 8.360 0.111 0.000 0.467 30 C N 4.051 123.493 119.300 0.236 0.000 2.388 30 C HA -0.258 4.443 4.460 0.403 0.000 0.277 30 C C 2.567 177.695 174.990 0.231 0.000 1.210 30 C CA 2.242 61.456 59.018 0.327 0.000 1.743 30 C CB -0.896 27.102 27.740 0.430 0.000 2.047 30 C HN 0.721 9.082 8.230 0.219 0.000 0.458 31 V N 1.052 121.064 119.914 0.165 0.000 2.277 31 V HA -0.453 3.855 4.120 0.008 -0.183 0.255 31 V C 1.192 177.443 176.094 0.261 0.000 1.074 31 V CA 3.991 66.363 62.300 0.120 0.000 1.058 31 V CB -0.393 31.504 31.823 0.124 0.000 0.656 31 V HN -0.363 8.088 8.190 0.174 -0.156 0.449 32 T N -0.320 114.384 114.554 0.249 0.000 2.684 32 T HA -0.434 4.032 4.350 0.194 0.000 0.267 32 T C 1.170 176.017 174.700 0.244 0.000 1.032 32 T CA 4.040 66.273 62.100 0.222 0.000 1.155 32 T CB -0.687 68.245 68.868 0.107 0.000 0.857 32 T HN -0.208 8.075 8.240 0.188 0.070 0.457 33 C N -2.170 117.193 119.300 0.106 0.000 2.480 33 C HA 0.033 4.456 4.460 -0.061 0.000 0.304 33 C C 1.200 176.050 174.990 -0.233 0.000 1.399 33 C CA 0.587 59.539 59.018 -0.110 0.000 1.900 33 C CB 1.062 28.622 27.740 -0.301 0.000 2.194 33 C HN 0.331 8.509 8.230 0.118 0.122 0.550 34 H N 1.313 120.302 119.070 -0.134 0.000 2.970 34 H HA 0.144 4.455 4.556 -0.409 0.000 0.226 34 H C -0.344 174.732 175.328 -0.420 0.000 1.909 34 H CA -0.987 54.846 56.048 -0.358 0.000 1.388 34 H CB -2.101 27.375 29.762 -0.477 0.000 1.773 34 H HN 0.617 8.790 8.280 0.007 0.111 0.559 35 H N 1.709 120.584 119.070 -0.324 0.000 3.025 35 H HA -0.309 3.921 4.556 -0.690 -0.088 0.365 35 H C -0.629 174.508 175.328 -0.318 0.000 1.204 35 H CA 0.182 55.881 56.048 -0.581 0.000 1.406 35 H CB 0.117 29.342 29.762 -0.894 0.000 1.355 35 H HN -0.313 7.694 8.280 -0.367 0.053 0.610 36 L N -0.469 120.741 121.223 -0.021 0.000 2.439 36 L HA -0.037 4.259 4.340 -0.073 0.000 0.261 36 L C 0.236 177.176 176.870 0.116 0.000 1.153 36 L CA 0.244 55.086 54.840 0.002 0.000 0.808 36 L CB 0.402 42.459 42.059 -0.004 0.000 1.126 36 L HN -0.191 7.989 8.230 -0.082 0.000 0.460 37 V N 1.946 121.887 119.914 0.045 0.000 2.376 37 V HA 0.023 4.196 4.120 0.089 0.000 0.287 37 V C -0.563 175.544 176.094 0.022 0.000 1.015 37 V CA -0.449 61.884 62.300 0.055 0.000 0.834 37 V CB 1.664 33.508 31.823 0.035 0.000 1.001 37 V HN -0.232 7.960 8.190 0.003 0.000 0.428 38 D N 9.429 129.839 120.400 0.016 0.000 2.708 38 D HA -0.276 4.366 4.640 0.004 0.000 0.236 38 D C 0.212 176.518 176.300 0.010 0.000 1.146 38 D CA 0.546 54.551 54.000 0.008 0.000 0.662 38 D CB -0.555 40.249 40.800 0.006 0.000 1.059 38 D HN 0.793 9.171 8.370 0.014 0.000 0.428 39 G N -4.564 104.243 108.800 0.012 0.000 2.283 39 G HA2 -0.404 3.566 3.960 0.016 0.000 0.280 39 G HA3 -0.404 3.564 3.960 0.014 0.000 0.280 39 G C -1.458 173.452 174.900 0.016 0.000 1.029 39 G CA 0.193 45.301 45.100 0.014 0.000 0.840 39 G HN 0.154 8.449 8.290 0.012 0.002 0.505 40 K N 0.205 120.614 120.400 0.015 0.000 2.616 40 K HA 0.234 4.568 4.320 0.024 0.000 0.241 40 K C -0.821 175.790 176.600 0.018 0.000 0.961 40 K CA -1.377 54.922 56.287 0.019 0.000 0.942 40 K CB 1.583 34.093 32.500 0.016 0.000 1.153 40 K HN -0.365 7.748 8.250 0.013 0.144 0.452 41 E N 5.365 125.586 120.200 0.036 0.000 2.765 41 E HA -0.217 4.131 4.350 -0.004 0.000 0.256 41 E C -0.849 175.796 176.600 0.074 0.000 0.935 41 E CA 2.122 58.556 56.400 0.057 0.000 0.954 41 E CB 0.173 29.958 29.700 0.141 0.000 0.908 41 E HN 0.383 8.769 8.360 0.043 0.000 0.500 42 S N 2.915 118.596 115.700 -0.031 0.000 2.579 42 S HA 0.150 4.728 4.470 0.179 0.000 0.272 42 S C -1.268 173.212 174.600 -0.200 0.000 1.141 42 S CA -0.670 57.541 58.200 0.018 0.000 0.843 42 S CB 1.306 64.487 63.200 -0.033 0.000 1.122 42 S HN 0.120 8.300 8.310 -0.217 0.000 0.468 43 Y N 0.740 120.986 120.300 -0.090 0.000 2.624 43 Y HA 0.187 4.650 4.550 -0.145 0.000 0.302 43 Y C -0.742 175.114 175.900 -0.075 0.000 0.939 43 Y CA -0.611 57.401 58.100 -0.147 0.000 1.116 43 Y CB -0.026 38.283 38.460 -0.251 0.000 1.173 43 Y HN 0.168 8.573 8.280 0.208 0.000 0.631 44 A N 0.833 123.683 122.820 0.050 0.000 2.304 44 A HA 0.245 4.599 4.320 0.057 0.000 0.301 44 A C -0.582 177.038 177.584 0.059 0.000 1.132 44 A CA -0.682 51.383 52.037 0.046 0.000 0.819 44 A CB 1.321 20.331 19.000 0.015 0.000 1.094 44 A HN -0.225 7.922 8.150 -0.006 0.000 0.492 45 K N 1.463 121.902 120.400 0.064 0.000 2.591 45 K HA -0.243 4.137 4.320 0.100 0.000 0.280 45 K C 0.780 177.414 176.600 0.057 0.000 0.964 45 K CA 0.374 56.703 56.287 0.071 0.000 1.014 45 K CB 0.579 33.114 32.500 0.058 0.000 0.877 45 K HN 0.189 8.472 8.250 0.055 0.000 0.502 46 C N -1.685 117.647 119.300 0.053 0.000 2.398 46 C HA -0.296 4.202 4.460 0.063 0.000 0.279 46 C C 0.621 175.675 174.990 0.107 0.000 1.250 46 C CA 2.254 61.309 59.018 0.062 0.000 1.786 46 C CB -0.117 27.624 27.740 0.002 0.000 2.018 46 C HN 0.384 8.643 8.230 0.049 0.000 0.494 47 G N -4.936 103.905 108.800 0.069 0.000 4.649 47 G HA2 0.116 4.150 3.960 0.075 0.000 0.312 47 G HA3 0.116 4.284 3.960 0.061 -0.171 0.312 47 G C -1.596 173.321 174.900 0.030 0.000 1.403 47 G CA -1.045 44.091 45.100 0.060 0.000 1.248 47 G HN -0.306 8.003 8.290 0.056 0.014 0.581 48 S N -0.628 115.078 115.700 0.011 0.000 2.713 48 S HA 0.161 4.637 4.470 0.011 0.000 0.283 48 S C -0.868 173.722 174.600 -0.017 0.000 1.161 48 S CA -1.523 56.678 58.200 0.001 0.000 0.999 48 S CB 2.514 65.714 63.200 0.000 0.000 1.039 48 S HN -0.606 7.664 8.310 0.004 0.042 0.548 49 S N 0.588 116.281 115.700 -0.012 0.000 2.702 49 S HA -0.207 4.255 4.470 -0.012 0.000 0.314 49 S C 0.473 175.053 174.600 -0.033 0.000 1.244 49 S CA 1.866 60.056 58.200 -0.016 0.000 1.058 49 S CB 0.205 63.399 63.200 -0.010 0.000 0.783 49 S HN 0.088 8.395 8.310 -0.004 0.000 0.503 50 G N 5.421 114.199 108.800 -0.037 0.000 2.350 50 G HA2 -0.276 3.656 3.960 -0.047 0.000 0.298 50 G HA3 -0.276 3.658 3.960 -0.044 0.000 0.298 50 G C -0.990 173.848 174.900 -0.103 0.000 1.037 50 G CA 0.245 45.313 45.100 -0.053 0.000 1.074 50 G HN 0.450 8.724 8.290 -0.027 0.000 0.511 51 C N -2.190 117.030 119.300 -0.134 0.000 3.922 51 C HA 0.132 4.352 4.460 -0.400 0.000 0.322 51 C C -0.541 174.270 174.990 -0.298 0.000 4.831 51 C CA -1.412 57.430 59.018 -0.294 0.000 1.558 51 C CB 2.371 29.992 27.740 -0.199 0.000 5.557 51 C HN -0.635 7.543 8.230 -0.087 0.000 0.519 52 H N 1.074 120.166 119.070 0.035 0.000 2.788 52 H HA 0.176 4.761 4.556 0.049 0.000 0.254 52 H C -1.868 173.480 175.328 0.034 0.000 1.541 52 H CA -0.228 55.845 56.048 0.042 0.000 1.295 52 H CB -1.307 28.483 29.762 0.047 0.000 1.592 52 H HN 0.061 8.202 8.280 -0.232 0.000 0.545 53 D N 0.918 121.374 120.400 0.093 0.000 2.938 53 D HA 0.099 4.787 4.640 0.080 0.000 0.369 53 D C -2.066 174.269 176.300 0.058 0.000 1.301 53 D CA 0.426 54.467 54.000 0.067 0.000 0.805 53 D CB 1.070 41.892 40.800 0.037 0.000 1.161 53 D HN -0.537 7.871 8.370 0.063 0.000 0.474 54 D N -1.018 119.428 120.400 0.076 0.000 2.354 54 D HA 0.147 4.814 4.640 0.046 0.000 0.230 54 D C -1.428 174.915 176.300 0.071 0.000 1.361 54 D CA 0.977 55.013 54.000 0.060 0.000 0.992 54 D CB 1.691 42.521 40.800 0.050 0.000 1.409 54 D HN -0.405 8.028 8.370 0.105 0.000 0.573 55 L N 4.245 125.503 121.223 0.058 0.000 2.728 55 L HA 0.330 4.717 4.340 0.078 0.000 0.235 55 L C 0.140 177.021 176.870 0.018 0.000 1.197 55 L CA 0.096 54.969 54.840 0.054 0.000 0.992 55 L CB -0.209 41.886 42.059 0.060 0.000 1.263 55 L HN 0.393 8.652 8.230 0.049 0.000 0.484 56 T N -0.385 114.179 114.554 0.017 0.000 3.069 56 T HA -0.016 4.326 4.350 -0.013 0.000 0.252 56 T C -0.379 174.317 174.700 -0.006 0.000 1.053 56 T CA 1.455 63.555 62.100 -0.001 0.000 0.964 56 T CB 0.453 69.323 68.868 0.004 0.000 1.005 56 T HN -0.199 7.969 8.240 0.028 0.089 0.532 57 A N 1.247 124.071 122.820 0.006 0.000 1.901 57 A HA -0.061 4.256 4.320 -0.005 0.000 0.210 57 A C 0.364 177.941 177.584 -0.012 0.000 1.208 57 A CA 1.099 53.139 52.037 0.004 0.000 0.644 57 A CB 0.711 19.726 19.000 0.025 0.000 0.863 57 A HN -0.314 7.800 8.150 0.024 0.051 0.454 58 K N -6.437 113.959 120.400 -0.006 0.000 3.030 58 K HA -0.312 3.916 4.320 -0.155 0.000 0.384 58 K C -2.024 174.623 176.600 0.079 0.000 0.560 58 K CA 1.614 57.863 56.287 -0.064 0.000 1.690 58 K CB -1.055 31.370 32.500 -0.124 0.000 1.009 58 K HN -0.120 8.145 8.250 0.025 0.000 0.444 59 K N -0.045 120.384 120.400 0.049 0.000 2.565 59 K HA 0.076 4.444 4.320 0.080 0.000 0.249 59 K C -1.899 174.673 176.600 -0.047 0.000 0.958 59 K CA -0.354 55.938 56.287 0.009 0.000 0.806 59 K CB 1.235 33.709 32.500 -0.044 0.000 1.194 59 K HN -0.702 7.451 8.250 0.013 0.104 0.434 60 G N 4.049 112.804 108.800 -0.074 0.000 2.337 60 G HA2 0.001 3.896 3.960 -0.107 0.000 0.310 60 G HA3 0.001 3.954 3.960 -0.011 0.000 0.310 60 G C -0.475 174.466 174.900 0.067 0.000 1.534 60 G CA -0.271 44.804 45.100 -0.042 0.000 0.982 60 G HN -0.514 7.722 8.290 -0.090 0.000 0.672 61 E N -1.585 118.664 120.200 0.082 0.000 2.331 61 E HA -0.411 4.095 4.350 0.260 0.000 0.199 61 E C 0.239 176.991 176.600 0.254 0.000 1.008 61 E CA 1.602 58.116 56.400 0.189 0.000 0.843 61 E CB 0.133 29.907 29.700 0.123 0.000 0.761 61 E HN 0.291 8.671 8.360 0.032 0.000 0.507 62 K N -2.495 117.994 120.400 0.149 0.000 2.684 62 K HA 0.236 4.630 4.320 0.124 0.000 0.215 62 K C -0.751 175.944 176.600 0.158 0.000 1.073 62 K CA -1.081 55.282 56.287 0.126 0.000 1.197 62 K CB -0.704 31.829 32.500 0.055 0.000 0.955 62 K HN -0.136 8.121 8.250 0.097 0.051 0.473 63 S N -1.043 114.792 115.700 0.224 0.000 2.536 63 S HA 0.191 5.041 4.470 0.168 -0.279 0.287 63 S C -0.900 173.823 174.600 0.205 0.000 1.101 63 S CA -1.865 56.458 58.200 0.205 0.000 0.950 63 S CB 2.025 65.353 63.200 0.214 0.000 1.056 63 S HN -0.450 7.934 8.310 0.285 0.097 0.481 64 L N 6.978 128.309 121.223 0.181 0.000 2.978 64 L HA 0.249 4.591 4.340 0.004 0.000 0.239 64 L C -1.561 175.408 176.870 0.165 0.000 1.293 64 L CA -0.229 54.675 54.840 0.107 0.000 1.085 64 L CB -0.363 41.754 42.059 0.096 0.000 1.432 64 L HN 0.381 8.719 8.230 0.180 0.000 0.512 65 Y N -2.322 118.033 120.300 0.091 0.000 2.550 65 Y HA 0.020 4.697 4.550 0.211 0.000 0.275 65 Y C -0.733 175.299 175.900 0.220 0.000 1.148 65 Y CA 0.721 58.929 58.100 0.180 0.000 1.200 65 Y CB 2.072 40.631 38.460 0.165 0.000 1.299 65 Y HN -0.606 7.761 8.280 0.301 0.095 0.509 66 Y N 0.165 120.427 120.300 -0.063 0.000 2.490 66 Y HA -0.093 4.229 4.550 -0.381 0.000 0.281 66 Y C -1.040 174.760 175.900 -0.166 0.000 1.174 66 Y CA 1.468 59.467 58.100 -0.169 0.000 1.295 66 Y CB 0.486 38.955 38.460 0.015 0.000 1.062 66 Y HN 0.343 8.845 8.280 0.369 0.000 0.522 67 V N -10.296 109.494 119.914 -0.206 0.000 3.477 67 V HA 0.164 4.066 4.120 -0.364 0.000 0.297 67 V C -0.750 175.146 176.094 -0.330 0.000 1.433 67 V CA -0.326 61.789 62.300 -0.309 0.000 1.052 67 V CB 1.148 32.745 31.823 -0.378 0.000 0.895 67 V HN -0.489 7.579 8.190 -0.111 0.056 0.438 68 V N 0.844 120.559 119.914 -0.333 0.000 2.690 68 V HA -0.092 3.785 4.120 -0.405 0.000 0.240 68 V C 0.892 176.666 176.094 -0.535 0.000 1.078 68 V CA 2.867 64.903 62.300 -0.440 0.000 1.102 68 V CB 1.194 32.748 31.823 -0.449 0.000 0.800 68 V HN -0.998 6.856 8.190 -0.283 0.166 0.479 69 H N -0.543 118.322 119.070 -0.341 0.000 2.296 69 H HA -0.018 4.398 4.556 -0.232 0.000 0.328 69 H C -0.145 174.980 175.328 -0.338 0.000 1.162 69 H CA 1.368 57.231 56.048 -0.309 0.000 1.717 69 H CB 0.500 30.068 29.762 -0.323 0.000 1.514 69 H HN -0.833 7.261 8.280 -0.310 0.000 0.621 70 A N -0.855 121.790 122.820 -0.292 0.000 1.568 70 A HA -0.280 3.850 4.320 -0.317 0.000 0.305 70 A C -0.539 176.891 177.584 -0.257 0.000 1.089 70 A CA 0.591 52.392 52.037 -0.394 0.000 1.307 70 A CB -0.253 18.254 19.000 -0.823 0.000 0.871 70 A HN -0.055 7.894 8.150 -0.336 0.000 0.211 71 R N -0.216 120.192 120.500 -0.154 0.000 2.449 71 R HA -0.054 4.213 4.340 -0.121 0.000 0.262 71 R C -0.001 176.245 176.300 -0.090 0.000 1.006 71 R CA 0.021 56.058 56.100 -0.105 0.000 1.104 71 R CB -0.094 30.174 30.300 -0.054 0.000 1.206 71 R HN 0.017 8.213 8.270 -0.124 0.000 0.538 72 G N 0.491 109.223 108.800 -0.114 0.000 2.606 72 G HA2 0.126 4.056 3.960 -0.050 0.000 0.262 72 G HA3 0.126 4.050 3.960 -0.059 0.000 0.262 72 G C -1.568 173.285 174.900 -0.079 0.000 1.394 72 G CA -1.215 43.840 45.100 -0.075 0.000 1.044 72 G HN -0.457 7.635 8.290 -0.168 0.097 0.553 73 E N 0.386 120.558 120.200 -0.047 0.000 1.932 73 E HA 0.003 4.322 4.350 -0.053 0.000 0.275 73 E C -0.628 175.951 176.600 -0.036 0.000 1.159 73 E CA -0.039 56.337 56.400 -0.040 0.000 0.905 73 E CB -0.586 29.102 29.700 -0.018 0.000 1.059 73 E HN 0.078 8.423 8.360 -0.026 0.000 0.400 74 L N 6.234 127.418 121.223 -0.065 0.000 2.335 74 L HA 0.248 4.580 4.340 -0.013 0.000 0.268 74 L C 0.326 177.181 176.870 -0.025 0.000 1.016 74 L CA -1.193 53.615 54.840 -0.054 0.000 0.805 74 L CB 1.006 42.986 42.059 -0.132 0.000 1.311 74 L HN -0.192 7.987 8.230 -0.084 0.000 0.456 75 K N -1.514 118.882 120.400 -0.006 0.000 2.020 75 K HA -0.263 4.059 4.320 0.003 0.000 0.212 75 K C 0.973 177.597 176.600 0.041 0.000 1.050 75 K CA 1.993 58.280 56.287 0.000 0.000 0.929 75 K CB -0.048 32.433 32.500 -0.032 0.000 0.714 75 K HN 0.064 8.316 8.250 0.003 0.000 0.443 76 H N -5.385 113.623 119.070 -0.103 0.000 3.615 76 H HA 0.096 4.615 4.556 -0.061 0.000 0.194 76 H C -0.036 175.247 175.328 -0.075 0.000 1.592 76 H CA 0.172 56.172 56.048 -0.080 0.000 1.593 76 H CB 2.207 31.927 29.762 -0.070 0.000 0.736 76 H HN -0.580 7.730 8.280 0.050 0.000 0.787 77 T N 3.166 117.572 114.554 -0.246 0.000 2.934 77 T HA 0.326 4.569 4.350 -0.177 0.000 0.328 77 T C -1.226 173.387 174.700 -0.144 0.000 1.068 77 T CA -0.573 61.391 62.100 -0.226 0.000 1.018 77 T CB 0.375 69.051 68.868 -0.319 0.000 1.009 77 T HN 0.244 8.340 8.240 -0.241 0.000 0.471 78 S N 6.048 121.652 115.700 -0.159 0.000 2.596 78 S HA -0.028 4.321 4.470 -0.203 0.000 0.260 78 S C 1.088 175.554 174.600 -0.223 0.000 1.336 78 S CA -0.047 58.029 58.200 -0.206 0.000 0.993 78 S CB 0.412 63.463 63.200 -0.249 0.000 0.923 78 S HN 0.164 8.378 8.310 -0.160 0.000 0.567 79 C N 0.968 120.085 119.300 -0.305 0.000 2.491 79 C HA -0.274 3.968 4.460 -0.363 0.000 0.283 79 C C 2.020 176.789 174.990 -0.369 0.000 1.238 79 C CA 3.256 62.031 59.018 -0.405 0.000 1.735 79 C CB -1.465 25.963 27.740 -0.520 0.000 2.080 79 C HN 0.337 8.366 8.230 -0.335 0.000 0.463 80 L N -0.255 120.791 121.223 -0.295 0.000 2.270 80 L HA -0.370 3.911 4.340 -0.097 0.000 0.217 80 L C 2.738 179.568 176.870 -0.068 0.000 1.107 80 L CA 3.118 57.877 54.840 -0.136 0.000 0.772 80 L CB -1.358 40.655 42.059 -0.077 0.000 0.902 80 L HN -0.546 7.496 8.230 -0.313 0.000 0.439 81 A N -0.583 122.170 122.820 -0.111 0.000 1.821 81 A HA -0.305 3.977 4.320 -0.064 0.000 0.215 81 A C 2.454 180.025 177.584 -0.022 0.000 1.214 81 A CA 2.721 54.712 52.037 -0.076 0.000 0.608 81 A CB -1.175 17.757 19.000 -0.113 0.000 0.862 81 A HN -0.301 7.649 8.150 -0.166 0.100 0.448 82 C N 0.724 120.014 119.300 -0.017 0.000 2.359 82 C HA -0.461 4.010 4.460 0.018 0.000 0.277 82 C C 2.156 177.225 174.990 0.132 0.000 1.192 82 C CA 3.863 62.912 59.018 0.051 0.000 1.759 82 C CB -1.824 25.965 27.740 0.081 0.000 2.038 82 C HN -0.279 7.913 8.230 -0.063 0.000 0.448 83 H N -0.888 118.180 119.070 -0.004 0.000 2.444 83 H HA -0.516 4.050 4.556 0.016 0.000 0.294 83 H C 2.428 177.754 175.328 -0.004 0.000 1.125 83 H CA 2.652 58.703 56.048 0.006 0.000 1.230 83 H CB -0.548 29.220 29.762 0.011 0.000 1.361 83 H HN 0.103 8.536 8.280 0.255 0.000 0.508 84 S N -1.316 114.448 115.700 0.107 0.000 2.356 84 S HA -0.276 4.225 4.470 0.051 0.000 0.223 84 S C 1.749 176.365 174.600 0.028 0.000 1.032 84 S CA 3.001 61.229 58.200 0.048 0.000 1.005 84 S CB -0.170 63.041 63.200 0.019 0.000 0.867 84 S HN -0.025 8.170 8.310 0.094 0.171 0.449 85 K N 0.631 121.045 120.400 0.024 0.000 2.097 85 K HA -0.173 4.150 4.320 0.004 0.000 0.205 85 K C 3.117 179.720 176.600 0.005 0.000 1.050 85 K CA 2.417 58.710 56.287 0.010 0.000 0.938 85 K CB -0.167 32.337 32.500 0.006 0.000 0.718 85 K HN -0.062 8.115 8.250 0.031 0.091 0.442 86 V N 1.269 121.187 119.914 0.007 0.000 2.287 86 V HA -0.479 3.627 4.120 -0.023 0.000 0.248 86 V C 1.461 177.537 176.094 -0.029 0.000 1.053 86 V CA 4.211 66.496 62.300 -0.024 0.000 1.027 86 V CB -0.536 31.248 31.823 -0.065 0.000 0.646 86 V HN -0.117 8.000 8.190 0.031 0.091 0.447 87 V N -1.505 118.399 119.914 -0.017 0.000 2.794 87 V HA -0.346 3.759 4.120 -0.026 0.000 0.260 87 V C 0.481 176.569 176.094 -0.010 0.000 1.103 87 V CA 3.073 65.364 62.300 -0.014 0.000 1.125 87 V CB -1.401 30.424 31.823 0.003 0.000 0.702 87 V HN 0.245 8.434 8.190 -0.001 0.000 0.494 88 A N -2.680 120.136 122.820 -0.008 0.000 2.259 88 A HA -0.080 4.237 4.320 -0.005 0.000 0.208 88 A C 0.785 178.363 177.584 -0.011 0.000 1.201 88 A CA 1.770 53.803 52.037 -0.007 0.000 0.824 88 A CB -0.404 18.594 19.000 -0.004 0.000 0.838 88 A HN -0.329 7.613 8.150 -0.006 0.204 0.485 89 E N -1.994 118.196 120.200 -0.016 0.000 2.354 89 E HA 0.059 4.401 4.350 -0.015 0.000 0.203 89 E C -0.162 176.425 176.600 -0.021 0.000 0.841 89 E CA 0.678 57.066 56.400 -0.019 0.000 1.046 89 E CB 2.112 31.798 29.700 -0.024 0.000 1.040 89 E HN 0.164 8.300 8.360 -0.020 0.213 0.504 90 K N -0.052 120.333 120.400 -0.026 0.000 2.877 90 K HA 0.507 4.814 4.320 -0.021 0.000 0.176 90 K C -1.931 174.657 176.600 -0.021 0.000 1.075 90 K CA -3.211 53.061 56.287 -0.026 0.000 0.939 90 K CB 0.307 32.786 32.500 -0.035 0.000 1.237 90 K HN -0.659 7.573 8.250 -0.029 0.000 0.607 91 P HA -0.215 4.304 4.420 -0.007 -0.104 0.219 91 P C 0.595 177.890 177.300 -0.008 0.000 1.145 91 P CA 1.719 64.814 63.100 -0.009 0.000 0.813 91 P CB 0.309 32.005 31.700 -0.007 0.000 0.771 92 E N -3.680 116.513 120.200 -0.011 0.000 2.359 92 E HA 0.012 4.359 4.350 -0.006 0.000 0.187 92 E C -0.139 176.454 176.600 -0.012 0.000 1.081 92 E CA 0.994 57.389 56.400 -0.009 0.000 0.929 92 E CB -1.337 28.357 29.700 -0.010 0.000 1.086 92 E HN 0.565 8.871 8.360 -0.013 0.046 0.462 93 L N -2.869 118.345 121.223 -0.015 0.000 3.429 93 L HA 0.236 4.567 4.340 -0.015 0.000 0.311 93 L C -1.151 175.712 176.870 -0.012 0.000 1.274 93 L CA -0.960 53.868 54.840 -0.020 0.000 1.037 93 L CB 1.266 43.302 42.059 -0.038 0.000 1.433 93 L HN 0.305 8.347 8.230 -0.014 0.179 0.614 94 K N 1.405 121.804 120.400 -0.002 0.000 2.146 94 K HA -0.237 4.088 4.320 0.010 0.000 0.220 94 K C -0.784 175.828 176.600 0.020 0.000 1.227 94 K CA 1.855 58.148 56.287 0.009 0.000 1.185 94 K CB -1.594 30.911 32.500 0.009 0.000 1.333 94 K HN -0.672 7.576 8.250 -0.003 0.000 0.242 95 K N 1.228 121.644 120.400 0.026 0.000 2.442 95 K HA -0.118 4.416 4.320 0.055 -0.181 0.207 95 K C -1.516 175.113 176.600 0.048 0.000 2.678 95 K CA 1.201 57.513 56.287 0.042 0.000 1.378 95 K CB 0.155 32.675 32.500 0.033 0.000 2.933 95 K HN 0.152 8.382 8.250 0.019 0.031 0.377 96 D N -0.336 120.078 120.400 0.024 0.000 2.276 96 D HA -0.289 4.369 4.640 0.030 0.000 0.200 96 D C 1.621 177.939 176.300 0.030 0.000 1.004 96 D CA 3.503 57.514 54.000 0.018 0.000 0.898 96 D CB -0.220 40.574 40.800 -0.011 0.000 0.906 96 D HN -0.059 8.319 8.370 0.013 0.000 0.457 97 L N -7.643 113.595 121.223 0.024 0.000 2.609 97 L HA 0.172 4.588 4.340 0.127 0.000 0.230 97 L C 0.191 177.198 176.870 0.228 0.000 1.064 97 L CA 1.059 55.943 54.840 0.073 0.000 0.873 97 L CB 0.802 42.722 42.059 -0.232 0.000 1.139 97 L HN -0.890 7.318 8.230 0.012 0.029 0.490 98 T N -5.064 109.566 114.554 0.127 0.000 3.532 98 T HA 0.208 4.650 4.350 0.153 0.000 0.241 98 T C -0.437 174.325 174.700 0.104 0.000 1.238 98 T CA -0.849 61.325 62.100 0.124 0.000 1.405 98 T CB -0.189 68.735 68.868 0.094 0.000 0.971 98 T HN -0.261 7.990 8.240 0.078 0.036 0.640 99 G N 0.213 109.087 108.800 0.123 0.000 2.544 99 G HA2 0.436 4.451 3.960 0.092 0.000 0.313 99 G HA3 0.436 4.485 3.960 0.101 -0.029 0.313 99 G C -1.229 173.778 174.900 0.177 0.000 1.316 99 G CA -0.688 44.482 45.100 0.117 0.000 0.944 99 G HN -0.535 7.838 8.290 0.139 0.000 0.489 100 C N 1.739 121.123 119.300 0.140 0.000 2.446 100 C HA -0.045 4.555 4.460 0.235 0.000 0.279 100 C C 0.056 175.126 174.990 0.132 0.000 1.366 100 C CA -0.042 59.057 59.018 0.135 0.000 1.763 100 C CB -1.218 26.540 27.740 0.031 0.000 1.929 100 C HN 0.482 8.769 8.230 0.094 0.000 0.509 101 A N -3.976 118.914 122.820 0.118 0.000 2.583 101 A HA 0.211 4.816 4.320 0.174 -0.181 0.289 101 A C -1.869 175.773 177.584 0.097 0.000 1.151 101 A CA -1.491 50.613 52.037 0.112 0.000 0.695 101 A CB 2.108 21.139 19.000 0.052 0.000 1.290 101 A HN -0.771 7.423 8.150 0.097 0.014 0.419 102 K N -1.541 118.908 120.400 0.083 0.000 3.156 102 K HA -0.400 4.059 4.320 0.056 -0.105 0.266 102 K C -1.303 175.334 176.600 0.062 0.000 0.966 102 K CA 1.231 57.554 56.287 0.061 0.000 0.719 102 K CB -2.103 30.423 32.500 0.043 0.000 1.333 102 K HN 0.037 8.337 8.250 0.084 0.000 0.468 103 S N -4.281 111.466 115.700 0.078 0.000 2.851 103 S HA 0.219 4.720 4.470 0.051 0.000 0.317 103 S C -0.770 173.860 174.600 0.050 0.000 1.144 103 S CA -1.134 57.106 58.200 0.066 0.000 0.862 103 S CB 3.549 66.803 63.200 0.090 0.000 1.259 103 S HN -0.476 7.779 8.310 0.098 0.114 0.564 104 K N 0.030 120.454 120.400 0.040 0.000 2.444 104 K HA 0.028 4.361 4.320 0.022 0.000 0.193 104 K C -0.453 176.153 176.600 0.011 0.000 1.024 104 K CA 0.374 56.678 56.287 0.027 0.000 1.077 104 K CB -0.403 32.113 32.500 0.027 0.000 0.833 104 K HN 0.016 8.294 8.250 0.047 0.000 0.517 105 C N -3.503 115.786 119.300 -0.018 0.000 2.341 105 C HA 0.177 4.566 4.460 -0.120 0.000 0.372 105 C C -1.437 173.396 174.990 -0.262 0.000 1.430 105 C CA 0.377 59.298 59.018 -0.161 0.000 2.316 105 C CB 1.680 29.288 27.740 -0.220 0.000 2.416 105 C HN -0.044 8.123 8.230 0.016 0.073 0.583 106 H N -1.480 117.632 119.070 0.070 0.000 2.539 106 H HA 0.543 5.136 4.556 0.061 0.000 0.247 106 H C -2.151 173.206 175.328 0.049 0.000 1.363 106 H CA -3.144 52.941 56.048 0.063 0.000 1.371 106 H CB -0.173 29.633 29.762 0.074 0.000 1.438 106 H HN 0.167 8.482 8.280 0.058 0.000 0.523 107 P HA 0.000 4.563 4.420 0.071 -0.101 0.216 107 P CA 0.000 63.150 63.100 0.083 0.000 0.800 107 P CB 0.000 31.736 31.700 0.060 0.000 0.726