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 1m42_1_A DATA FIRST_RESID 1 DATA SEQUENCE HPKLVSSTPA EGSEGAAPAK IELHFSENLV TQFSGAKLVM TAMPGMEHSP DATA SEQUENCE MAVKAAVSGG GDPKTMVITP ASPLTAGTYK VDWRAVSSDT HPITGSVTFK DATA SEQUENCE VK 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 H HA 0.000 4.577 4.556 0.035 0.000 0.296 1 H C 0.000 175.353 175.328 0.042 0.000 0.993 1 H CA 0.000 56.072 56.048 0.041 0.000 1.023 1 H CB 0.000 29.791 29.762 0.048 0.000 1.292 2 P HA 0.100 4.557 4.420 0.063 0.000 0.289 2 P C -0.904 176.443 177.300 0.080 0.000 1.299 2 P CA -0.286 62.853 63.100 0.064 0.000 0.766 2 P CB 0.888 32.591 31.700 0.005 0.000 1.226 3 K N -6.502 113.913 120.400 0.026 0.000 1.789 3 K HA -0.381 3.875 4.320 -0.107 0.000 0.500 3 K C -0.356 176.290 176.600 0.078 0.000 1.852 3 K CA 0.638 56.907 56.287 -0.030 0.000 0.769 3 K CB -1.669 30.798 32.500 -0.056 0.000 1.303 3 K HN -0.030 8.290 8.250 0.011 -0.063 0.656 4 L N 1.993 123.249 121.223 0.054 0.000 2.477 4 L HA -0.226 4.415 4.340 0.502 0.000 0.272 4 L C 0.392 177.384 176.870 0.203 0.000 1.157 4 L CA 1.682 56.663 54.840 0.236 0.000 0.889 4 L CB -0.615 41.568 42.059 0.207 0.000 1.158 4 L HN 0.106 8.320 8.230 -0.026 0.000 0.473 5 V N 6.774 126.810 119.914 0.203 0.000 3.103 5 V HA 0.010 4.201 4.120 0.118 0.000 0.229 5 V C -0.349 175.811 176.094 0.110 0.000 1.304 5 V CA 0.316 62.698 62.300 0.137 0.000 1.298 5 V CB 1.931 33.830 31.823 0.127 0.000 1.093 5 V HN 0.557 8.903 8.190 0.260 0.000 0.489 6 S N -0.811 114.957 115.700 0.114 0.000 2.667 6 S HA 0.367 4.869 4.470 0.054 0.000 0.292 6 S C -1.996 172.577 174.600 -0.046 0.000 1.126 6 S CA -0.976 57.268 58.200 0.073 0.000 0.881 6 S CB 2.168 65.445 63.200 0.129 0.000 1.132 6 S HN -0.155 8.243 8.310 0.146 0.000 0.492 7 S N 0.711 116.326 115.700 -0.140 0.000 2.643 7 S HA 0.184 4.316 4.470 -0.680 -0.070 0.270 7 S C -1.888 172.548 174.600 -0.274 0.000 1.166 7 S CA -0.247 57.749 58.200 -0.341 0.000 0.815 7 S CB 2.637 65.731 63.200 -0.177 0.000 1.139 7 S HN 0.136 8.411 8.310 -0.059 0.000 0.472 8 T N 1.160 115.531 114.554 -0.305 0.000 3.298 8 T HA 0.508 4.789 4.350 -0.115 0.000 0.318 8 T C -1.137 173.460 174.700 -0.172 0.000 1.165 8 T CA -1.124 60.874 62.100 -0.170 0.000 1.557 8 T CB 0.446 69.241 68.868 -0.121 0.000 0.898 8 T HN 0.695 8.581 8.240 -0.397 0.115 0.585 9 P HA 0.200 4.531 4.420 -0.148 0.000 0.201 9 P C -0.948 176.246 177.300 -0.178 0.000 1.189 9 P CA 0.789 63.814 63.100 -0.125 0.000 0.889 9 P CB 1.060 32.742 31.700 -0.030 0.000 0.725 10 A N -4.172 118.574 122.820 -0.124 0.000 2.317 10 A HA 0.077 4.312 4.320 -0.143 0.000 0.225 10 A C -1.416 176.179 177.584 0.017 0.000 2.493 10 A CA 0.073 52.019 52.037 -0.151 0.000 1.840 10 A CB -0.415 18.282 19.000 -0.504 0.000 0.584 10 A HN -0.335 7.790 8.150 -0.042 0.000 0.821 11 E N 1.366 121.590 120.200 0.040 0.000 2.351 11 E HA -0.353 4.065 4.350 0.114 0.000 0.241 11 E C 0.681 177.332 176.600 0.085 0.000 1.243 11 E CA 1.361 57.809 56.400 0.080 0.000 0.963 11 E CB -1.564 28.175 29.700 0.064 0.000 1.042 11 E HN -0.010 8.357 8.360 0.011 0.000 0.468 12 G N 4.653 113.527 108.800 0.124 0.000 2.283 12 G HA2 -0.437 3.669 3.960 0.140 0.000 0.280 12 G HA3 -0.437 3.576 3.960 0.088 0.000 0.280 12 G C -0.238 174.729 174.900 0.111 0.000 1.029 12 G CA 0.590 45.761 45.100 0.117 0.000 0.840 12 G HN 0.442 8.831 8.290 0.164 0.000 0.505 13 S N 1.393 117.168 115.700 0.126 0.000 2.465 13 S HA -0.196 4.312 4.470 0.063 0.000 0.280 13 S C -0.927 173.763 174.600 0.150 0.000 1.232 13 S CA 1.233 59.490 58.200 0.096 0.000 1.066 13 S CB 0.391 63.608 63.200 0.029 0.000 0.929 13 S HN 0.027 8.284 8.310 0.144 0.139 0.494 14 E N 6.770 127.033 120.200 0.106 0.000 2.145 14 E HA 0.226 4.866 4.350 0.147 -0.202 0.262 14 E C -0.445 176.204 176.600 0.082 0.000 0.883 14 E CA -0.647 55.817 56.400 0.107 0.000 0.748 14 E CB 1.291 31.040 29.700 0.081 0.000 1.140 14 E HN 0.530 8.936 8.360 0.077 0.000 0.417 15 G N 3.436 112.292 108.800 0.094 0.000 4.366 15 G HA2 -0.048 3.946 3.960 0.056 0.000 0.194 15 G HA3 -0.048 3.942 3.960 0.049 0.000 0.194 15 G C -2.189 172.753 174.900 0.069 0.000 1.275 15 G CA 1.241 46.380 45.100 0.065 0.000 0.847 15 G HN 0.819 9.076 8.290 0.131 0.112 0.299 16 A N -0.108 122.757 122.820 0.075 0.000 2.589 16 A HA 0.351 4.706 4.320 0.058 0.000 0.296 16 A C -1.874 175.738 177.584 0.047 0.000 1.062 16 A CA -0.494 51.574 52.037 0.051 0.000 0.686 16 A CB 1.882 20.891 19.000 0.015 0.000 1.282 16 A HN -0.646 7.555 8.150 0.086 0.000 0.404 17 A N 1.473 124.310 122.820 0.030 0.000 2.584 17 A HA -0.006 4.347 4.320 0.054 0.000 0.239 17 A C -1.539 175.959 177.584 -0.143 0.000 1.043 17 A CA -0.687 51.329 52.037 -0.034 0.000 0.756 17 A CB -0.419 18.545 19.000 -0.060 0.000 0.963 17 A HN 0.166 8.335 8.150 0.032 0.000 0.511 18 P HA -0.007 4.288 4.420 -0.209 0.000 0.271 18 P C -0.630 176.556 177.300 -0.190 0.000 1.216 18 P CA -0.467 62.461 63.100 -0.286 0.000 0.776 18 P CB 1.299 32.728 31.700 -0.452 0.000 0.881 19 A N 3.141 125.881 122.820 -0.132 0.000 1.902 19 A HA -0.224 4.047 4.320 -0.081 0.000 0.217 19 A C -0.706 176.823 177.584 -0.093 0.000 1.181 19 A CA 1.808 53.789 52.037 -0.093 0.000 0.623 19 A CB 0.087 19.045 19.000 -0.071 0.000 0.818 19 A HN 0.377 8.452 8.150 -0.124 0.000 0.443 20 K N -5.941 114.393 120.400 -0.110 0.000 2.578 20 K HA 0.338 4.675 4.320 -0.088 -0.070 0.287 20 K C -2.064 174.458 176.600 -0.130 0.000 1.010 20 K CA -1.428 54.800 56.287 -0.099 0.000 0.889 20 K CB 3.055 35.511 32.500 -0.073 0.000 1.514 20 K HN -0.917 7.240 8.250 -0.130 0.015 0.424 21 I N 1.020 121.520 120.570 -0.116 0.000 2.420 21 I HA 0.199 4.419 4.170 -0.160 -0.146 0.282 21 I C -1.793 174.229 176.117 -0.159 0.000 1.019 21 I CA -0.427 60.792 61.300 -0.134 0.000 1.130 21 I CB 2.918 40.864 38.000 -0.090 0.000 1.262 21 I HN 0.813 8.863 8.210 -0.089 0.106 0.454 22 E N 8.012 128.079 120.200 -0.221 0.000 2.216 22 E HA 0.630 5.000 4.350 -0.248 -0.168 0.279 22 E C -1.075 175.194 176.600 -0.552 0.000 0.997 22 E CA -1.178 55.023 56.400 -0.333 0.000 0.817 22 E CB 2.666 32.192 29.700 -0.290 0.000 1.096 22 E HN 0.703 8.826 8.360 -0.211 0.110 0.393 23 L N 2.896 123.742 121.223 -0.629 0.000 2.439 23 L HA 0.362 4.328 4.340 -0.622 0.000 0.270 23 L C -1.901 174.497 176.870 -0.786 0.000 0.972 23 L CA -0.629 53.788 54.840 -0.704 0.000 0.836 23 L CB 2.561 44.207 42.059 -0.688 0.000 1.255 23 L HN 0.931 8.777 8.230 -0.479 0.097 0.404 24 H N 2.105 120.855 119.070 -0.534 0.000 2.708 24 H HA 0.442 4.669 4.556 -0.549 0.000 0.320 24 H C -0.897 174.315 175.328 -0.193 0.000 0.991 24 H CA -2.258 53.536 56.048 -0.424 0.000 1.243 24 H CB 2.027 31.671 29.762 -0.197 0.000 1.446 24 H HN 1.044 9.001 8.280 -0.385 0.091 0.502 25 F N 2.848 122.815 119.950 0.028 0.000 2.422 25 F HA 0.388 5.056 4.527 -0.005 -0.145 0.333 25 F C -0.080 175.721 175.800 0.002 0.000 1.095 25 F CA -2.642 55.353 58.000 -0.007 0.000 1.038 25 F CB 0.726 39.701 39.000 -0.041 0.000 1.156 25 F HN 0.367 8.421 8.300 -0.411 0.000 0.483 26 S N 2.226 118.047 115.700 0.201 0.000 2.371 26 S HA -0.208 4.311 4.470 0.082 0.000 0.224 26 S C -0.009 174.644 174.600 0.089 0.000 1.029 26 S CA 2.324 60.590 58.200 0.109 0.000 0.978 26 S CB 0.619 63.873 63.200 0.090 0.000 0.833 26 S HN 0.667 8.994 8.310 0.217 0.114 0.466 27 E N 0.423 120.676 120.200 0.088 0.000 2.316 27 E HA -0.055 4.310 4.350 0.025 0.000 0.275 27 E C -0.675 175.979 176.600 0.091 0.000 1.029 27 E CA -0.348 56.078 56.400 0.043 0.000 0.871 27 E CB 0.943 30.622 29.700 -0.035 0.000 1.022 27 E HN -0.475 7.952 8.360 0.111 0.000 0.418 28 N N 7.577 126.313 118.700 0.061 0.000 2.971 28 N HA -0.103 4.704 4.740 0.112 0.000 0.294 28 N C -0.317 175.231 175.510 0.062 0.000 1.210 28 N CA -0.502 52.592 53.050 0.074 0.000 1.157 28 N CB -0.801 37.713 38.487 0.044 0.000 1.450 28 N HN 0.340 8.741 8.380 0.035 0.000 0.527 29 L N -2.543 118.723 121.223 0.071 0.000 2.540 29 L HA 0.202 4.563 4.340 0.036 0.000 0.215 29 L C 0.101 177.046 176.870 0.124 0.000 1.204 29 L CA -0.210 54.659 54.840 0.049 0.000 0.841 29 L CB 1.099 43.122 42.059 -0.060 0.000 1.420 29 L HN -0.238 7.997 8.230 0.119 0.067 0.519 30 V N -4.131 115.864 119.914 0.134 0.000 5.198 30 V HA -0.409 3.905 4.120 0.181 -0.085 0.348 30 V C 0.104 176.274 176.094 0.128 0.000 0.661 30 V CA 1.004 63.398 62.300 0.157 0.000 1.358 30 V CB -2.276 29.651 31.823 0.174 0.000 1.628 30 V HN 0.321 8.463 8.190 0.108 0.113 0.466 31 T N 6.462 121.120 114.554 0.174 0.000 2.671 31 T HA -0.158 4.246 4.350 0.090 0.000 0.250 31 T C 0.173 174.877 174.700 0.007 0.000 1.068 31 T CA 2.535 64.717 62.100 0.136 0.000 1.177 31 T CB 0.154 69.176 68.868 0.257 0.000 0.876 31 T HN 0.101 8.494 8.240 0.255 0.000 0.405 32 Q N -1.363 118.350 119.800 -0.145 0.000 2.601 32 Q HA 0.173 4.389 4.340 -0.206 0.000 0.284 32 Q C -1.652 173.886 176.000 -0.769 0.000 0.736 32 Q CA 0.553 56.091 55.803 -0.442 0.000 1.048 32 Q CB -0.058 28.382 28.738 -0.496 0.000 1.438 32 Q HN -0.071 8.241 8.270 0.071 0.000 0.370 33 F N -1.877 118.100 119.950 0.045 0.000 2.856 33 F HA 0.328 4.881 4.527 0.044 0.000 0.333 33 F C -0.267 175.571 175.800 0.064 0.000 1.200 33 F CA 0.023 58.051 58.000 0.047 0.000 1.128 33 F CB 0.957 39.981 39.000 0.040 0.000 1.172 33 F HN -0.217 8.146 8.300 0.105 0.000 0.511 34 S N -0.122 115.682 115.700 0.173 0.000 2.664 34 S HA 0.690 5.400 4.470 0.197 -0.122 0.304 34 S C -1.252 173.432 174.600 0.140 0.000 1.099 34 S CA -1.357 56.947 58.200 0.174 0.000 1.003 34 S CB 2.031 65.338 63.200 0.178 0.000 1.092 34 S HN -0.625 7.743 8.310 0.097 0.000 0.525 35 G N -0.272 108.628 108.800 0.165 0.000 2.559 35 G HA2 0.208 4.238 3.960 0.117 0.000 0.291 35 G HA3 0.208 4.242 3.960 0.123 0.000 0.291 35 G C -3.228 171.786 174.900 0.190 0.000 1.424 35 G CA 0.605 45.791 45.100 0.144 0.000 0.786 35 G HN 0.133 8.548 8.290 0.208 0.000 0.485 36 A N -1.430 121.489 122.820 0.165 0.000 2.612 36 A HA 0.787 5.346 4.320 0.228 -0.102 0.293 36 A C -2.534 175.136 177.584 0.144 0.000 1.075 36 A CA -0.376 51.781 52.037 0.199 0.000 0.680 36 A CB 3.250 22.393 19.000 0.238 0.000 1.279 36 A HN 0.104 8.330 8.150 0.127 0.000 0.411 37 K N -2.096 118.390 120.400 0.144 0.000 2.499 37 K HA 0.423 4.809 4.320 0.109 0.000 0.277 37 K C -2.579 174.102 176.600 0.136 0.000 1.025 37 K CA -1.385 54.973 56.287 0.118 0.000 0.900 37 K CB 4.529 37.083 32.500 0.090 0.000 1.494 37 K HN 0.593 8.944 8.250 0.168 0.000 0.442 38 L N 1.241 122.543 121.223 0.132 0.000 2.409 38 L HA 0.606 5.209 4.340 0.184 -0.153 0.272 38 L C -2.391 174.561 176.870 0.137 0.000 0.980 38 L CA -1.002 53.938 54.840 0.166 0.000 0.826 38 L CB 3.278 45.456 42.059 0.198 0.000 1.268 38 L HN 0.507 8.805 8.230 0.113 0.000 0.407 39 V N 1.020 121.002 119.914 0.113 0.000 2.495 39 V HA 0.644 4.949 4.120 0.053 -0.153 0.298 39 V C -1.883 174.206 176.094 -0.009 0.000 1.031 39 V CA -2.980 59.349 62.300 0.047 0.000 0.871 39 V CB 2.980 34.810 31.823 0.012 0.000 0.988 39 V HN 1.139 9.295 8.190 0.122 0.106 0.432 40 M N 8.066 127.615 119.600 -0.085 0.000 3.011 40 M HA 0.230 4.294 4.480 -0.694 0.000 0.292 40 M C -0.728 175.327 176.300 -0.409 0.000 1.440 40 M CA -0.230 54.830 55.300 -0.401 0.000 1.552 40 M CB -0.568 31.839 32.600 -0.322 0.000 1.187 40 M HN 0.916 9.073 8.290 -0.033 0.113 0.520 41 T N 9.170 123.485 114.554 -0.398 0.000 4.099 41 T HA -0.048 4.110 4.350 -0.321 0.000 0.223 41 T C -0.775 173.693 174.700 -0.388 0.000 0.968 41 T CA 0.409 62.302 62.100 -0.346 0.000 0.966 41 T CB -2.026 66.686 68.868 -0.261 0.000 1.328 41 T HN 0.104 8.085 8.240 -0.366 0.040 0.783 42 A N 3.201 125.771 122.820 -0.417 0.000 1.845 42 A HA -0.113 4.146 4.320 -0.425 -0.194 0.215 42 A C -0.353 177.089 177.584 -0.236 0.000 1.195 42 A CA 2.024 53.843 52.037 -0.365 0.000 0.616 42 A CB 0.509 19.309 19.000 -0.332 0.000 0.832 42 A HN -0.127 7.672 8.150 -0.430 0.094 0.443 43 M N -3.655 115.823 119.600 -0.204 0.000 2.274 43 M HA 0.287 4.685 4.480 -0.137 0.000 0.272 43 M C -2.309 173.903 176.300 -0.147 0.000 1.053 43 M CA -1.681 53.531 55.300 -0.147 0.000 0.978 43 M CB 3.018 35.554 32.600 -0.107 0.000 1.836 43 M HN -0.337 7.822 8.290 -0.218 0.000 0.484 44 P HA 0.293 4.617 4.420 -0.161 0.000 0.246 44 P C -0.093 177.179 177.300 -0.047 0.000 1.686 44 P CA -0.237 62.796 63.100 -0.112 0.000 0.867 44 P CB -1.569 30.093 31.700 -0.063 0.000 1.733 45 G N 2.135 110.902 108.800 -0.054 0.000 2.414 45 G HA2 -0.188 3.756 3.960 -0.026 0.000 0.215 45 G HA3 -0.188 3.748 3.960 -0.039 0.000 0.215 45 G C -0.159 174.727 174.900 -0.022 0.000 1.188 45 G CA 0.942 46.022 45.100 -0.034 0.000 0.783 45 G HN 0.053 8.196 8.290 -0.076 0.101 0.537 46 M N 0.976 120.559 119.600 -0.027 0.000 2.497 46 M HA 0.125 4.600 4.480 -0.009 0.000 0.336 46 M C -0.869 175.430 176.300 -0.002 0.000 1.378 46 M CA -1.639 53.652 55.300 -0.015 0.000 1.375 46 M CB -1.312 31.276 32.600 -0.020 0.000 1.337 46 M HN -0.245 8.020 8.290 -0.042 0.000 0.461 47 E N 5.140 125.350 120.200 0.017 0.000 1.906 47 E HA -0.503 3.880 4.350 0.054 0.000 0.168 47 E C -1.180 175.483 176.600 0.106 0.000 1.352 47 E CA 1.286 57.715 56.400 0.048 0.000 0.615 47 E CB -1.756 27.960 29.700 0.027 0.000 1.036 47 E HN 0.606 8.972 8.360 0.010 0.000 0.294 48 H N -2.921 116.128 119.070 -0.034 0.000 2.770 48 H HA -0.289 4.239 4.556 -0.047 0.000 0.309 48 H C -0.888 174.416 175.328 -0.041 0.000 1.206 48 H CA 1.071 57.095 56.048 -0.040 0.000 1.147 48 H CB -1.253 28.488 29.762 -0.034 0.000 1.422 48 H HN -0.227 8.095 8.280 0.070 0.000 0.420 49 S N 1.222 116.907 115.700 -0.025 0.000 2.642 49 S HA 0.269 4.743 4.470 0.005 0.000 0.309 49 S C -1.529 173.015 174.600 -0.094 0.000 1.125 49 S CA -0.778 57.402 58.200 -0.033 0.000 1.055 49 S CB 0.473 63.659 63.200 -0.023 0.000 1.157 49 S HN -0.236 8.031 8.310 -0.028 0.027 0.513 50 P HA -0.018 4.415 4.420 -0.180 -0.121 0.275 50 P C -1.328 175.925 177.300 -0.079 0.000 1.266 50 P CA -0.734 62.287 63.100 -0.133 0.000 0.793 50 P CB 0.943 32.565 31.700 -0.131 0.000 1.074 51 M N 0.451 120.002 119.600 -0.081 0.000 2.190 51 M HA 0.185 4.651 4.480 -0.024 0.000 0.312 51 M C -0.583 175.712 176.300 -0.008 0.000 0.990 51 M CA -0.597 54.680 55.300 -0.038 0.000 0.927 51 M CB 3.070 35.646 32.600 -0.040 0.000 1.571 51 M HN -0.320 7.898 8.290 -0.121 0.000 0.427 52 A N 5.981 128.808 122.820 0.012 0.000 2.492 52 A HA 0.068 4.553 4.320 0.045 -0.138 0.254 52 A C -0.829 176.786 177.584 0.051 0.000 1.091 52 A CA 0.210 52.269 52.037 0.036 0.000 0.768 52 A CB 0.284 19.305 19.000 0.034 0.000 1.028 52 A HN 0.365 8.519 8.150 0.008 0.000 0.498 53 V N 5.535 125.496 119.914 0.077 0.000 2.975 53 V HA 0.310 4.473 4.120 0.071 0.000 0.318 53 V C -0.653 175.485 176.094 0.073 0.000 1.077 53 V CA -2.075 60.276 62.300 0.086 0.000 1.000 53 V CB 3.511 35.414 31.823 0.133 0.000 1.066 53 V HN 0.532 8.777 8.190 0.091 0.000 0.452 54 K N 3.462 123.898 120.400 0.061 0.000 2.349 54 K HA 0.055 4.403 4.320 0.047 0.000 0.289 54 K C -1.632 174.998 176.600 0.050 0.000 1.064 54 K CA -0.031 56.285 56.287 0.049 0.000 0.947 54 K CB -0.136 32.386 32.500 0.038 0.000 1.007 54 K HN 0.374 8.660 8.250 0.060 0.000 0.478 55 A N 3.615 126.466 122.820 0.052 0.000 2.498 55 A HA 0.540 5.070 4.320 0.037 -0.187 0.298 55 A C -2.063 175.546 177.584 0.041 0.000 1.075 55 A CA -1.135 50.931 52.037 0.048 0.000 0.714 55 A CB 3.517 22.557 19.000 0.066 0.000 1.299 55 A HN 0.221 8.402 8.150 0.053 0.000 0.407 56 A N 1.150 123.988 122.820 0.030 0.000 2.317 56 A HA 0.508 4.844 4.320 0.028 0.000 0.327 56 A C -1.833 175.765 177.584 0.024 0.000 1.178 56 A CA -1.410 50.641 52.037 0.024 0.000 0.817 56 A CB 2.659 21.666 19.000 0.013 0.000 1.189 56 A HN 0.839 8.898 8.150 0.025 0.107 0.489 57 V N 2.446 122.377 119.914 0.028 0.000 2.350 57 V HA 0.171 4.304 4.120 0.021 0.000 0.276 57 V C -1.308 174.792 176.094 0.010 0.000 1.028 57 V CA -1.668 60.648 62.300 0.026 0.000 0.860 57 V CB 0.621 32.474 31.823 0.050 0.000 0.990 57 V HN 0.327 8.534 8.190 0.028 0.000 0.453 58 S N 8.137 123.834 115.700 -0.005 0.000 2.759 58 S HA 0.412 4.877 4.470 -0.010 0.000 0.310 58 S C -1.816 172.768 174.600 -0.026 0.000 1.123 58 S CA -1.215 56.976 58.200 -0.014 0.000 0.959 58 S CB 2.681 65.871 63.200 -0.018 0.000 1.172 58 S HN 0.778 8.970 8.310 -0.012 0.110 0.539 59 G N -1.210 107.571 108.800 -0.030 0.000 2.533 59 G HA2 0.627 4.713 3.960 -0.063 0.000 0.304 59 G HA3 0.627 4.563 3.960 -0.041 0.000 0.304 59 G C -1.243 173.631 174.900 -0.043 0.000 1.263 59 G CA -1.470 43.603 45.100 -0.045 0.000 0.964 59 G HN -0.051 8.224 8.290 -0.025 0.000 0.479 60 G N -0.619 108.150 108.800 -0.053 0.000 2.570 60 G HA2 -0.005 3.930 3.960 -0.043 0.000 0.276 60 G HA3 -0.005 3.919 3.960 -0.061 0.000 0.276 60 G C 0.483 175.353 174.900 -0.050 0.000 1.346 60 G CA -0.772 44.297 45.100 -0.051 0.000 1.034 60 G HN 0.381 8.520 8.290 -0.066 0.112 0.512 61 G N -1.491 107.279 108.800 -0.050 0.000 2.553 61 G HA2 -0.240 3.700 3.960 -0.035 0.000 0.218 61 G HA3 -0.240 3.694 3.960 -0.045 0.000 0.218 61 G C -0.357 174.518 174.900 -0.041 0.000 1.195 61 G CA 1.159 46.234 45.100 -0.043 0.000 0.779 61 G HN 0.106 8.364 8.290 -0.054 0.000 0.577 62 D N 0.952 121.321 120.400 -0.053 0.000 2.348 62 D HA 0.241 4.863 4.640 -0.031 0.000 0.253 62 D C -1.041 175.235 176.300 -0.040 0.000 1.161 62 D CA -2.403 51.570 54.000 -0.044 0.000 0.876 62 D CB 0.148 40.914 40.800 -0.056 0.000 1.160 62 D HN -0.304 8.025 8.370 -0.068 0.000 0.459 63 P HA -0.114 4.299 4.420 -0.012 0.000 0.236 63 P C -0.951 176.361 177.300 0.020 0.000 1.172 63 P CA 0.883 63.984 63.100 0.001 0.000 0.759 63 P CB 0.542 32.254 31.700 0.020 0.000 0.843 64 K N -5.835 114.567 120.400 0.004 0.000 2.418 64 K HA -0.144 4.283 4.320 0.179 0.000 0.195 64 K C -0.438 176.034 176.600 -0.214 0.000 1.035 64 K CA 1.041 57.342 56.287 0.023 0.000 1.003 64 K CB -0.055 32.469 32.500 0.040 0.000 0.793 64 K HN -0.431 7.728 8.250 -0.014 0.083 0.494 65 T N 4.069 118.506 114.554 -0.194 0.000 2.874 65 T HA 0.544 4.922 4.350 -0.222 -0.161 0.321 65 T C -1.514 173.065 174.700 -0.201 0.000 1.075 65 T CA 0.942 62.923 62.100 -0.198 0.000 0.966 65 T CB 0.555 69.339 68.868 -0.140 0.000 1.001 65 T HN -0.093 7.919 8.240 -0.116 0.159 0.476 66 M N 8.418 127.811 119.600 -0.346 0.000 2.274 66 M HA 0.132 4.634 4.480 -0.139 -0.106 0.344 66 M C -1.932 174.261 176.300 -0.177 0.000 1.161 66 M CA 0.272 55.432 55.300 -0.233 0.000 1.126 66 M CB 2.537 34.979 32.600 -0.264 0.000 1.522 66 M HN 0.992 8.930 8.290 -0.585 0.000 0.461 67 V N 4.793 124.645 119.914 -0.105 0.000 2.462 67 V HA 0.382 4.613 4.120 -0.110 -0.177 0.288 67 V C -1.582 174.479 176.094 -0.055 0.000 1.020 67 V CA -0.622 61.628 62.300 -0.083 0.000 0.857 67 V CB 1.450 33.240 31.823 -0.055 0.000 1.013 67 V HN 1.032 9.065 8.190 -0.078 0.110 0.431 68 I N 9.857 130.396 120.570 -0.052 0.000 2.342 68 I HA 0.470 4.801 4.170 -0.002 -0.161 0.291 68 I C -0.623 175.480 176.117 -0.023 0.000 1.010 68 I CA -1.675 59.616 61.300 -0.015 0.000 1.308 68 I CB 1.272 39.282 38.000 0.016 0.000 1.400 68 I HN 1.192 9.248 8.210 -0.078 0.106 0.488 69 T N 8.068 122.615 114.554 -0.011 0.000 2.772 69 T HA 0.529 4.861 4.350 -0.030 0.000 0.288 69 T C -2.125 172.575 174.700 -0.000 0.000 0.994 69 T CA -3.198 58.892 62.100 -0.015 0.000 0.951 69 T CB 0.311 69.171 68.868 -0.015 0.000 0.933 69 T HN 0.918 9.157 8.240 -0.001 0.000 0.447 70 P HA -0.102 4.336 4.420 0.030 0.000 0.267 70 P C -1.315 175.989 177.300 0.007 0.000 1.205 70 P CA -0.438 62.669 63.100 0.011 0.000 0.765 70 P CB 0.479 32.180 31.700 0.002 0.000 0.828 71 A N 5.383 128.213 122.820 0.017 0.000 1.943 71 A HA 0.060 4.384 4.320 0.007 0.000 0.213 71 A C 0.577 178.169 177.584 0.013 0.000 1.181 71 A CA 0.383 52.427 52.037 0.013 0.000 0.653 71 A CB 0.853 19.863 19.000 0.018 0.000 0.833 71 A HN 0.597 8.649 8.150 0.027 0.114 0.451 72 S N -0.319 115.393 115.700 0.021 0.000 2.537 72 S HA 0.269 4.750 4.470 0.019 0.000 0.275 72 S C -2.336 172.271 174.600 0.013 0.000 1.272 72 S CA -2.750 55.463 58.200 0.023 0.000 1.050 72 S CB 0.638 63.861 63.200 0.037 0.000 0.961 72 S HN -0.632 7.695 8.310 0.028 0.000 0.496 73 P HA 0.007 4.418 4.420 -0.015 0.000 0.266 73 P C -1.287 176.007 177.300 -0.009 0.000 1.215 73 P CA -0.173 62.924 63.100 -0.004 0.000 0.763 73 P CB 0.468 32.169 31.700 0.001 0.000 0.806 74 L N 4.872 126.064 121.223 -0.052 0.000 2.433 74 L HA -0.042 4.234 4.340 -0.106 0.000 0.275 74 L C 0.526 177.352 176.870 -0.072 0.000 1.128 74 L CA -0.273 54.486 54.840 -0.135 0.000 0.875 74 L CB -0.571 41.324 42.059 -0.274 0.000 1.171 74 L HN 0.044 8.241 8.230 -0.055 0.000 0.463 75 T N 4.595 119.166 114.554 0.030 0.000 2.770 75 T HA -0.021 4.361 4.350 0.053 0.000 0.281 75 T C -0.358 174.440 174.700 0.163 0.000 0.981 75 T CA -1.359 60.797 62.100 0.094 0.000 0.955 75 T CB 1.926 70.860 68.868 0.109 0.000 1.060 75 T HN -0.147 8.147 8.240 0.090 0.000 0.531 76 A N -0.238 122.670 122.820 0.147 0.000 2.520 76 A HA -0.242 4.206 4.320 0.170 -0.026 0.235 76 A C -0.439 177.286 177.584 0.236 0.000 1.065 76 A CA 0.970 53.107 52.037 0.167 0.000 0.764 76 A CB 0.304 19.359 19.000 0.091 0.000 1.002 76 A HN 0.083 8.298 8.150 0.108 0.000 0.502 77 G N 1.881 110.809 108.800 0.212 0.000 2.347 77 G HA2 -0.073 3.862 3.960 -0.041 0.000 0.224 77 G HA3 -0.073 3.812 3.960 -0.124 0.000 0.224 77 G C -3.108 171.774 174.900 -0.030 0.000 1.318 77 G CA -0.201 44.910 45.100 0.018 0.000 1.016 77 G HN 0.551 8.848 8.290 0.192 0.109 0.469 78 T N 2.156 116.484 114.554 -0.376 0.000 2.933 78 T HA 0.667 5.081 4.350 -0.113 -0.131 0.305 78 T C -1.598 172.690 174.700 -0.686 0.000 1.092 78 T CA -0.226 61.683 62.100 -0.318 0.000 1.008 78 T CB 3.062 71.805 68.868 -0.208 0.000 1.102 78 T HN -0.018 7.783 8.240 -0.731 0.000 0.469 79 Y N 1.692 121.615 120.300 -0.628 0.000 2.519 79 Y HA 0.121 4.647 4.550 -0.423 -0.229 0.336 79 Y C -2.552 172.972 175.900 -0.626 0.000 1.089 79 Y CA -0.723 56.926 58.100 -0.752 0.000 1.025 79 Y CB 4.927 42.613 38.460 -1.290 0.000 1.318 79 Y HN 1.042 9.022 8.280 -0.501 0.000 0.452 80 K N 2.503 122.844 120.400 -0.099 0.000 2.413 80 K HA 0.708 5.280 4.320 0.130 -0.175 0.257 80 K C -1.623 175.085 176.600 0.181 0.000 0.946 80 K CA -1.925 54.401 56.287 0.064 0.000 0.823 80 K CB 4.017 36.528 32.500 0.018 0.000 1.109 80 K HN 0.954 9.165 8.250 -0.065 0.000 0.427 81 V N 8.275 128.371 119.914 0.303 0.000 2.488 81 V HA 0.068 4.463 4.120 0.246 -0.127 0.277 81 V C -1.217 174.985 176.094 0.181 0.000 1.046 81 V CA 0.651 63.115 62.300 0.274 0.000 0.986 81 V CB 0.331 32.349 31.823 0.325 0.000 0.989 81 V HN 1.054 9.459 8.190 0.359 0.000 0.475 82 D N 7.982 128.457 120.400 0.126 0.000 2.349 82 D HA 0.481 5.196 4.640 -0.094 -0.131 0.232 82 D C -0.911 175.461 176.300 0.120 0.000 1.071 82 D CA -0.215 53.798 54.000 0.022 0.000 0.832 82 D CB 2.007 42.807 40.800 0.000 0.000 1.086 82 D HN 0.538 8.890 8.370 0.149 0.108 0.504 83 W N 0.344 121.697 121.300 0.088 0.000 2.627 83 W HA 0.448 5.164 4.660 0.093 0.000 0.339 83 W C -2.364 174.211 176.519 0.093 0.000 1.058 83 W CA -2.260 55.144 57.345 0.098 0.000 1.223 83 W CB 2.766 32.297 29.460 0.118 0.000 1.389 83 W HN 0.992 8.780 8.180 -0.452 0.120 0.541 84 R N 0.064 120.881 120.500 0.528 0.000 2.629 84 R HA 0.437 4.968 4.340 0.319 0.000 0.275 84 R C -1.558 174.973 176.300 0.386 0.000 1.719 84 R CA -0.905 55.413 56.100 0.364 0.000 1.472 84 R CB 1.459 31.872 30.300 0.188 0.000 1.237 84 R HN 0.936 9.498 8.270 0.488 0.000 0.589 85 A N 4.461 127.565 122.820 0.473 0.000 2.327 85 A HA 0.457 4.916 4.320 0.231 0.000 0.283 85 A C -2.001 175.655 177.584 0.120 0.000 1.127 85 A CA -1.632 50.531 52.037 0.210 0.000 0.810 85 A CB 2.290 21.236 19.000 -0.090 0.000 1.066 85 A HN 0.699 9.314 8.150 0.776 0.000 0.492 86 V N 1.096 121.068 119.914 0.097 0.000 3.087 86 V HA 0.127 4.282 4.120 0.060 0.000 0.306 86 V C -1.214 174.927 176.094 0.078 0.000 1.187 86 V CA -1.086 61.268 62.300 0.090 0.000 0.999 86 V CB 4.383 36.292 31.823 0.143 0.000 1.049 86 V HN 0.056 8.318 8.190 0.121 0.000 0.431 87 S N 1.267 116.984 115.700 0.028 0.000 2.758 87 S HA 0.263 4.856 4.470 0.064 -0.084 0.292 87 S C -0.058 174.562 174.600 0.034 0.000 1.131 87 S CA -1.926 56.290 58.200 0.026 0.000 0.997 87 S CB 1.282 64.451 63.200 -0.051 0.000 1.111 87 S HN 0.106 8.421 8.310 0.007 0.000 0.552 88 S N 1.153 116.885 115.700 0.053 0.000 2.351 88 S HA -0.202 4.276 4.470 0.013 0.000 0.220 88 S C 1.108 175.649 174.600 -0.099 0.000 1.035 88 S CA 3.071 61.276 58.200 0.008 0.000 1.031 88 S CB 0.224 63.460 63.200 0.059 0.000 0.928 88 S HN 0.569 8.912 8.310 0.054 0.000 0.433 89 D N -0.667 119.700 120.400 -0.056 0.000 2.078 89 D HA -0.077 4.533 4.640 -0.050 0.000 0.193 89 D C 0.543 176.804 176.300 -0.065 0.000 0.990 89 D CA 2.019 55.988 54.000 -0.052 0.000 0.827 89 D CB 0.452 41.233 40.800 -0.031 0.000 0.975 89 D HN 0.199 8.552 8.370 -0.030 0.000 0.451 90 T N -5.891 108.636 114.554 -0.045 0.000 2.677 90 T HA -0.109 4.208 4.350 -0.055 0.000 0.268 90 T C -2.339 172.399 174.700 0.064 0.000 2.083 90 T CA -0.026 62.066 62.100 -0.013 0.000 0.938 90 T CB 0.298 69.168 68.868 0.004 0.000 2.230 90 T HN -0.541 7.675 8.240 -0.040 0.000 0.408 91 H N 1.149 120.195 119.070 -0.041 0.000 3.194 91 H HA -0.101 4.441 4.556 -0.023 0.000 0.347 91 H C -2.179 173.135 175.328 -0.024 0.000 1.106 91 H CA -0.967 55.064 56.048 -0.029 0.000 1.110 91 H CB -0.737 29.008 29.762 -0.028 0.000 1.586 91 H HN 0.064 8.400 8.280 0.094 0.000 0.391 92 P HA 0.100 4.687 4.420 0.129 -0.089 0.272 92 P C -1.321 176.127 177.300 0.247 0.000 1.240 92 P CA -0.138 63.061 63.100 0.164 0.000 0.791 92 P CB 0.956 32.712 31.700 0.093 0.000 0.978 93 I N -5.261 115.428 120.570 0.197 0.000 2.439 93 I HA 0.469 4.751 4.170 0.186 0.000 0.283 93 I C -1.457 174.868 176.117 0.346 0.000 1.023 93 I CA -1.419 60.034 61.300 0.255 0.000 1.100 93 I CB 1.639 39.795 38.000 0.260 0.000 1.238 93 I HN 0.697 8.901 8.210 0.170 0.108 0.445 94 T N 5.472 120.077 114.554 0.084 0.000 2.895 94 T HA 0.813 5.263 4.350 -0.065 -0.140 0.283 94 T C -0.640 173.720 174.700 -0.567 0.000 1.014 94 T CA -2.744 59.270 62.100 -0.143 0.000 1.037 94 T CB 1.544 70.363 68.868 -0.082 0.000 1.006 94 T HN -0.003 8.252 8.240 0.024 0.000 0.468 95 G N 3.867 111.999 108.800 -1.114 0.000 2.495 95 G HA2 0.178 3.693 3.960 -0.743 0.000 0.294 95 G HA3 0.178 2.830 3.960 -2.180 0.000 0.294 95 G C -2.822 171.312 174.900 -1.276 0.000 1.397 95 G CA 0.375 44.625 45.100 -1.417 0.000 0.790 95 G HN 0.549 8.265 8.290 -0.957 0.000 0.486 96 S N -1.201 114.050 115.700 -0.749 0.000 2.588 96 S HA 0.654 5.079 4.470 -0.272 -0.118 0.269 96 S C -1.418 173.202 174.600 0.034 0.000 1.157 96 S CA -0.456 57.580 58.200 -0.274 0.000 0.824 96 S CB 3.945 67.062 63.200 -0.139 0.000 1.126 96 S HN 0.024 7.997 8.310 -0.561 0.000 0.464 97 V N 0.796 120.815 119.914 0.176 0.000 2.760 97 V HA 0.307 4.535 4.120 0.179 0.000 0.309 97 V C -1.592 174.657 176.094 0.259 0.000 1.077 97 V CA -1.200 61.234 62.300 0.224 0.000 0.910 97 V CB 4.031 36.014 31.823 0.267 0.000 1.008 97 V HN 0.978 9.172 8.190 0.185 0.107 0.424 98 T N 6.556 121.249 114.554 0.231 0.000 2.888 98 T HA 0.853 5.477 4.350 0.198 -0.155 0.284 98 T C -1.720 173.187 174.700 0.346 0.000 1.017 98 T CA -2.002 60.228 62.100 0.218 0.000 1.022 98 T CB 1.296 70.223 68.868 0.098 0.000 1.013 98 T HN 0.136 8.491 8.240 0.190 0.000 0.465 99 F N 2.744 122.750 119.950 0.092 0.000 2.713 99 F HA 0.479 5.095 4.527 0.066 -0.049 0.311 99 F C -3.492 172.383 175.800 0.126 0.000 1.141 99 F CA -1.547 56.507 58.000 0.089 0.000 0.939 99 F CB 2.900 41.943 39.000 0.072 0.000 1.325 99 F HN 0.905 9.180 8.300 -0.040 0.000 0.453 100 K N -0.795 119.768 120.400 0.272 0.000 2.316 100 K HA 0.495 4.992 4.320 0.098 -0.118 0.251 100 K C -1.435 175.320 176.600 0.259 0.000 0.934 100 K CA -1.313 55.077 56.287 0.172 0.000 0.802 100 K CB 3.983 36.543 32.500 0.099 0.000 1.171 100 K HN 0.730 9.071 8.250 0.337 0.111 0.426 101 V N 4.798 124.856 119.914 0.240 0.000 2.378 101 V HA 0.318 4.632 4.120 0.183 -0.085 0.288 101 V C -0.753 175.422 176.094 0.135 0.000 1.016 101 V CA -1.810 60.612 62.300 0.203 0.000 0.840 101 V CB 0.841 32.793 31.823 0.214 0.000 0.994 101 V HN 0.788 9.001 8.190 0.225 0.112 0.431 102 K N 0.000 120.457 120.400 0.095 0.000 2.780 102 K HA 0.000 4.357 4.320 0.062 0.000 0.191 102 K CA 0.000 56.326 56.287 0.066 0.000 0.838 102 K CB 0.000 32.530 32.500 0.050 0.000 1.064 102 K HN 0.000 8.146 8.250 0.092 0.159 0.543