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 1d9k_1_B DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS cNQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GXYKASRPSQ ENFSLILELA TPSQTSVYFc ASGGQGRXXX DATA SEQUENCE XAEQFFGPGT RLTS 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 3 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 3 A C 0.000 177.573 177.584 -0.019 0.000 1.274 3 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 3 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 4 V N 1.689 121.608 119.914 0.008 0.000 2.567 4 V HA 0.697 4.817 4.120 -0.000 0.000 0.289 4 V C 0.439 176.572 176.094 0.064 0.000 1.049 4 V CA 0.050 62.375 62.300 0.041 0.000 0.969 4 V CB 1.808 33.666 31.823 0.059 0.000 0.995 4 V HN 0.815 9.005 8.190 -0.000 0.000 0.471 5 T N 4.633 119.226 114.554 0.065 0.000 2.824 5 T HA 0.424 4.774 4.350 -0.000 0.000 0.282 5 T C -0.624 174.132 174.700 0.093 0.000 0.993 5 T CA -0.610 61.536 62.100 0.075 0.000 0.967 5 T CB 1.357 70.262 68.868 0.062 0.000 0.960 5 T HN 0.616 8.856 8.240 -0.000 0.000 0.441 6 Q N 2.128 121.991 119.800 0.105 0.000 2.506 6 Q HA 0.317 4.656 4.340 -0.000 0.000 0.242 6 Q C 0.884 176.944 176.000 0.100 0.000 1.060 6 Q CA -0.353 55.526 55.803 0.128 0.000 0.826 6 Q CB 1.620 30.441 28.738 0.140 0.000 1.169 6 Q HN 0.709 8.979 8.270 -0.000 0.000 0.521 7 S N 3.040 118.796 115.700 0.094 0.000 2.452 7 S HA -0.125 4.345 4.470 -0.000 0.000 0.253 7 S C -1.382 173.251 174.600 0.056 0.000 1.061 7 S CA 1.401 59.643 58.200 0.069 0.000 1.273 7 S CB -0.574 62.664 63.200 0.064 0.000 1.191 7 S HN 0.539 8.849 8.310 -0.000 0.000 0.430 8 P HA 0.411 4.831 4.420 -0.000 0.000 0.297 8 P C -0.025 177.298 177.300 0.037 0.000 1.319 8 P CA -0.397 62.724 63.100 0.036 0.000 0.810 8 P CB 0.905 32.619 31.700 0.024 0.000 0.947 9 R N 1.549 122.066 120.500 0.029 0.000 2.119 9 R HA 0.049 4.388 4.340 -0.000 0.000 0.222 9 R C 0.134 176.442 176.300 0.013 0.000 1.088 9 R CA 0.768 56.880 56.100 0.020 0.000 0.984 9 R CB -0.040 30.272 30.300 0.019 0.000 0.884 9 R HN 0.468 8.738 8.270 -0.000 0.000 0.447 10 N N 1.225 119.933 118.700 0.014 0.000 2.483 10 N HA 0.130 4.869 4.740 -0.000 0.000 0.267 10 N C -1.463 174.052 175.510 0.008 0.000 0.998 10 N CA -0.157 52.900 53.050 0.011 0.000 0.918 10 N CB 0.986 39.479 38.487 0.010 0.000 1.215 10 N HN -0.207 8.173 8.380 -0.000 0.000 0.500 11 K N 1.834 122.239 120.400 0.008 0.000 2.318 11 K HA 0.651 4.971 4.320 -0.000 0.000 0.249 11 K C -1.153 175.444 176.600 -0.004 0.000 0.942 11 K CA -0.809 55.475 56.287 -0.005 0.000 0.808 11 K CB 2.367 34.855 32.500 -0.020 0.000 1.189 11 K HN 0.220 8.470 8.250 -0.000 0.000 0.428 12 V N 0.623 120.529 119.914 -0.013 0.000 3.078 12 V HA 0.823 4.943 4.120 -0.000 0.000 0.311 12 V C -1.096 174.983 176.094 -0.025 0.000 1.138 12 V CA -0.800 61.493 62.300 -0.012 0.000 1.007 12 V CB 2.018 33.837 31.823 -0.007 0.000 1.045 12 V HN 0.970 9.160 8.190 -0.000 0.000 0.432 13 A N 1.975 124.780 122.820 -0.025 0.000 2.608 13 A HA 0.824 5.144 4.320 -0.000 0.000 0.292 13 A C -1.542 176.024 177.584 -0.030 0.000 1.066 13 A CA -0.475 51.541 52.037 -0.035 0.000 0.676 13 A CB 1.655 20.622 19.000 -0.055 0.000 1.277 13 A HN 0.657 8.807 8.150 -0.000 0.000 0.413 14 V N 1.446 121.341 119.914 -0.032 0.000 2.644 14 V HA 0.431 4.551 4.120 -0.000 0.000 0.295 14 V C 0.714 176.787 176.094 -0.035 0.000 1.053 14 V CA -0.222 62.061 62.300 -0.028 0.000 0.987 14 V CB 1.701 33.509 31.823 -0.025 0.000 1.006 14 V HN 1.010 9.200 8.190 -0.000 0.000 0.472 15 T N 2.924 117.459 114.554 -0.031 0.000 2.946 15 T HA 0.308 4.658 4.350 -0.000 0.000 0.312 15 T C 1.174 175.849 174.700 -0.042 0.000 1.066 15 T CA 0.824 62.901 62.100 -0.037 0.000 1.138 15 T CB 0.271 69.122 68.868 -0.029 0.000 1.014 15 T HN 1.589 9.829 8.240 -0.000 0.000 0.544 16 G N 1.523 110.291 108.800 -0.053 0.000 2.176 16 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.252 16 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.252 16 G C 0.238 175.105 174.900 -0.055 0.000 1.024 16 G CA -0.214 44.854 45.100 -0.053 0.000 0.755 16 G HN 1.221 9.511 8.290 -0.000 0.000 0.507 17 G N -0.418 108.344 108.800 -0.063 0.000 2.557 17 G HA2 0.577 4.537 3.960 -0.000 0.000 0.310 17 G HA3 0.577 4.537 3.960 -0.000 0.000 0.310 17 G C 0.000 174.852 174.900 -0.080 0.000 1.328 17 G CA -0.508 44.555 45.100 -0.062 0.000 0.945 17 G HN 0.316 8.606 8.290 -0.000 0.000 0.494 18 K N 0.945 121.299 120.400 -0.077 0.000 2.527 18 K HA 0.257 4.577 4.320 -0.000 0.000 0.278 18 K C -0.763 175.779 176.600 -0.097 0.000 0.981 18 K CA 0.423 56.655 56.287 -0.091 0.000 1.009 18 K CB 0.853 33.309 32.500 -0.073 0.000 0.895 18 K HN 0.242 8.492 8.250 -0.000 0.000 0.493 19 V N 2.614 122.453 119.914 -0.126 0.000 2.882 19 V HA 0.171 4.291 4.120 -0.000 0.000 0.295 19 V C -0.982 175.007 176.094 -0.174 0.000 1.273 19 V CA -0.744 61.475 62.300 -0.134 0.000 0.949 19 V CB 2.629 34.368 31.823 -0.141 0.000 1.071 19 V HN 0.965 9.155 8.190 -0.000 0.000 0.432 20 T N 5.217 119.679 114.554 -0.152 0.000 2.932 20 T HA 0.834 5.184 4.350 -0.000 0.000 0.289 20 T C -1.236 173.354 174.700 -0.183 0.000 1.039 20 T CA -0.710 61.283 62.100 -0.179 0.000 1.024 20 T CB 1.981 70.778 68.868 -0.118 0.000 1.090 20 T HN 0.234 8.474 8.240 -0.000 0.000 0.496 21 L N 2.592 123.671 121.223 -0.241 0.000 2.376 21 L HA 0.605 4.945 4.340 -0.000 0.000 0.275 21 L C 0.237 177.123 176.870 0.026 0.000 0.987 21 L CA -0.530 54.209 54.840 -0.169 0.000 0.828 21 L CB 1.682 43.483 42.059 -0.430 0.000 1.249 21 L HN 0.968 9.198 8.230 -0.000 0.000 0.409 22 S N 2.015 117.805 115.700 0.150 0.000 2.593 22 S HA 0.802 5.272 4.470 -0.000 0.000 0.297 22 S C -0.446 174.326 174.600 0.287 0.000 1.112 22 S CA -0.626 57.702 58.200 0.213 0.000 1.043 22 S CB 1.914 65.184 63.200 0.116 0.000 1.054 22 S HN 0.656 8.966 8.310 -0.000 0.000 0.516 23 c N 2.149 120.902 118.600 0.255 0.000 2.779 23 c HA 0.870 5.440 4.570 -0.000 0.000 0.314 23 c C -0.899 173.271 174.090 0.133 0.000 1.231 23 c CA -0.345 56.079 56.329 0.159 0.000 1.652 23 c CB 1.488 44.022 42.510 0.039 0.000 2.198 23 c HN 1.088 9.318 8.230 -0.000 0.000 0.483 24 N N 1.647 120.404 118.700 0.094 0.000 2.308 24 N HA 0.568 5.308 4.740 -0.000 0.000 0.283 24 N C -1.860 173.685 175.510 0.058 0.000 1.105 24 N CA -0.272 52.826 53.050 0.079 0.000 0.840 24 N CB 1.738 40.267 38.487 0.069 0.000 1.633 24 N HN 0.751 9.131 8.380 -0.000 0.000 0.476 25 Q N 0.703 120.533 119.800 0.051 0.000 2.444 25 Q HA 0.415 4.755 4.340 -0.000 0.000 0.251 25 Q C -1.176 174.843 176.000 0.032 0.000 0.939 25 Q CA -0.789 55.037 55.803 0.040 0.000 0.740 25 Q CB 0.899 29.665 28.738 0.047 0.000 1.308 25 Q HN 0.327 8.597 8.270 -0.000 0.000 0.461 26 T N 3.479 118.044 114.554 0.018 0.000 2.916 26 T HA 0.212 4.561 4.350 -0.000 0.000 0.303 26 T C -0.329 174.374 174.700 0.004 0.000 1.025 26 T CA 0.389 62.494 62.100 0.007 0.000 1.142 26 T CB -0.076 68.791 68.868 -0.001 0.000 0.947 26 T HN 0.755 8.995 8.240 -0.000 0.000 0.544 27 N N 2.272 120.969 118.700 -0.004 0.000 2.799 27 N HA -0.140 4.599 4.740 -0.000 0.000 0.268 27 N C -0.780 174.720 175.510 -0.017 0.000 1.206 27 N CA -0.120 52.917 53.050 -0.021 0.000 0.721 27 N CB -1.023 37.460 38.487 -0.006 0.000 1.012 27 N HN 0.764 9.144 8.380 -0.000 0.000 0.526 28 N N 2.526 121.183 118.700 -0.072 0.000 2.347 28 N HA -0.121 4.619 4.740 -0.000 0.000 0.278 28 N C -1.002 174.399 175.510 -0.182 0.000 1.367 28 N CA 1.085 54.088 53.050 -0.079 0.000 0.898 28 N CB 0.093 38.535 38.487 -0.075 0.000 1.203 28 N HN 0.333 8.713 8.380 -0.000 0.000 0.491 29 H N 3.924 122.990 119.070 -0.006 0.000 2.736 29 H HA 0.201 4.757 4.556 -0.000 0.000 0.271 29 H C 0.724 176.050 175.328 -0.002 0.000 1.184 29 H CA -0.601 55.460 56.048 0.022 0.000 1.378 29 H CB 0.743 30.544 29.762 0.064 0.000 1.428 29 H HN 0.620 8.900 8.280 -0.000 0.000 0.500 30 N N 2.394 121.127 118.700 0.056 0.000 2.139 30 N HA -0.249 4.491 4.740 -0.000 0.000 0.193 30 N C 0.486 175.986 175.510 -0.017 0.000 0.975 30 N CA 1.608 54.670 53.050 0.019 0.000 0.893 30 N CB -0.104 38.397 38.487 0.023 0.000 1.073 30 N HN 0.723 9.103 8.380 -0.000 0.000 0.661 31 N N 0.063 118.755 118.700 -0.013 0.000 2.498 31 N HA 0.413 5.153 4.740 -0.000 0.000 0.287 31 N C -0.417 174.876 175.510 -0.361 0.000 1.097 31 N CA -0.325 52.625 53.050 -0.166 0.000 0.973 31 N CB 1.598 40.044 38.487 -0.068 0.000 1.153 31 N HN 0.109 8.489 8.380 -0.000 0.000 0.472 32 M N 0.875 120.112 119.600 -0.605 0.000 2.861 32 M HA 0.458 4.938 4.480 -0.000 0.000 0.294 32 M C -1.114 174.634 176.300 -0.920 0.000 1.185 32 M CA -0.707 54.227 55.300 -0.609 0.000 0.809 32 M CB 1.431 33.785 32.600 -0.411 0.000 1.722 32 M HN 0.602 8.892 8.290 -0.000 0.000 0.496 33 Y N -2.192 118.107 120.300 -0.001 0.000 3.068 33 Y HA 0.498 5.048 4.550 -0.000 0.000 0.302 33 Y C -1.496 174.486 175.900 0.136 0.000 1.610 33 Y CA -0.736 57.438 58.100 0.123 0.000 1.078 33 Y CB 1.366 39.838 38.460 0.020 0.000 1.418 33 Y HN 0.651 8.931 8.280 -0.000 0.000 0.525 34 W N 0.922 122.427 121.300 0.342 0.000 2.275 34 W HA 0.345 5.005 4.660 -0.000 0.000 0.285 34 W C -1.931 174.639 176.519 0.085 0.000 1.057 34 W CA -0.450 57.038 57.345 0.240 0.000 0.978 34 W CB 0.309 29.827 29.460 0.096 0.000 0.807 34 W HN 0.339 8.519 8.180 -0.000 0.000 0.254 35 Y N 1.340 121.985 120.300 0.575 0.000 2.496 35 Y HA 0.698 5.247 4.550 -0.000 0.000 0.325 35 Y C 0.731 176.778 175.900 0.245 0.000 1.271 35 Y CA -1.061 57.254 58.100 0.358 0.000 1.368 35 Y CB 1.190 39.856 38.460 0.344 0.000 1.415 35 Y HN 0.180 8.460 8.280 -0.000 0.000 0.527 36 R N 0.610 121.251 120.500 0.235 0.000 2.512 36 R HA 0.303 4.643 4.340 -0.000 0.000 0.291 36 R C -1.698 174.609 176.300 0.012 0.000 1.097 36 R CA -0.918 55.109 56.100 -0.121 0.000 0.940 36 R CB 1.186 31.253 30.300 -0.389 0.000 1.198 36 R HN 0.485 8.755 8.270 -0.000 0.000 0.429 37 Q N 2.441 122.266 119.800 0.041 0.000 2.293 37 Q HA 0.161 4.501 4.340 -0.000 0.000 0.263 37 Q C -1.002 175.022 176.000 0.040 0.000 1.002 37 Q CA 0.491 56.346 55.803 0.087 0.000 0.910 37 Q CB 1.382 30.220 28.738 0.167 0.000 1.185 37 Q HN 0.597 8.867 8.270 -0.000 0.000 0.401 38 D N 2.308 122.761 120.400 0.089 0.000 2.386 38 D HA 0.088 4.728 4.640 -0.000 0.000 0.247 38 D C -0.775 175.561 176.300 0.060 0.000 1.336 38 D CA -0.301 53.766 54.000 0.111 0.000 0.976 38 D CB 1.388 42.332 40.800 0.240 0.000 1.257 38 D HN 0.303 8.673 8.370 -0.000 0.000 0.570 39 T N 1.222 115.776 114.554 -0.001 0.000 2.640 39 T HA 0.338 4.688 4.350 -0.000 0.000 0.252 39 T C 1.244 175.858 174.700 -0.144 0.000 1.038 39 T CA 0.828 62.897 62.100 -0.051 0.000 1.307 39 T CB 0.296 69.142 68.868 -0.036 0.000 1.014 39 T HN 0.699 8.939 8.240 -0.000 0.000 0.523 40 G N 2.508 111.178 108.800 -0.216 0.000 3.967 40 G HA2 -0.032 3.927 3.960 -0.000 0.000 0.210 40 G HA3 -0.032 3.927 3.960 -0.000 0.000 0.210 40 G C -0.248 174.413 174.900 -0.397 0.000 1.127 40 G CA -0.700 44.159 45.100 -0.403 0.000 0.887 40 G HN 0.822 9.112 8.290 -0.000 0.000 0.367 41 H N 0.583 119.654 119.070 0.002 0.000 2.840 41 H HA 0.615 5.171 4.556 -0.000 0.000 0.340 41 H C 0.589 175.920 175.328 0.004 0.000 1.004 41 H CA -0.470 55.582 56.048 0.005 0.000 1.288 41 H CB 1.430 31.202 29.762 0.017 0.000 1.607 41 H HN 0.477 8.757 8.280 -0.000 0.000 0.522 42 G N 1.539 110.409 108.800 0.117 0.000 2.583 42 G HA2 0.104 4.064 3.960 -0.000 0.000 0.275 42 G HA3 0.104 4.064 3.960 -0.000 0.000 0.275 42 G C 1.108 176.054 174.900 0.077 0.000 1.342 42 G CA -0.549 44.581 45.100 0.051 0.000 1.030 42 G HN 0.484 8.774 8.290 -0.000 0.000 0.520 43 L N -0.616 120.616 121.223 0.015 0.000 2.353 43 L HA -0.282 4.058 4.340 -0.000 0.000 0.232 43 L C 1.828 178.863 176.870 0.274 0.000 1.132 43 L CA 2.372 57.249 54.840 0.063 0.000 0.857 43 L CB -1.244 40.734 42.059 -0.134 0.000 0.941 43 L HN 0.804 9.034 8.230 -0.000 0.000 0.451 44 R N -1.105 119.533 120.500 0.229 0.000 2.190 44 R HA -0.177 4.163 4.340 -0.000 0.000 0.331 44 R C -0.291 176.119 176.300 0.183 0.000 1.136 44 R CA 0.678 56.881 56.100 0.172 0.000 1.036 44 R CB -0.985 29.354 30.300 0.065 0.000 2.930 44 R HN 0.374 8.644 8.270 -0.000 0.000 0.501 45 L N 4.187 125.431 121.223 0.034 0.000 2.375 45 L HA 0.645 4.984 4.340 -0.000 0.000 0.271 45 L C -0.231 176.598 176.870 -0.069 0.000 1.107 45 L CA -0.372 54.321 54.840 -0.245 0.000 0.806 45 L CB 0.906 42.645 42.059 -0.533 0.000 1.146 45 L HN 0.467 8.697 8.230 -0.000 0.000 0.447 46 I N 3.920 124.457 120.570 -0.055 0.000 2.521 46 I HA 0.496 4.666 4.170 -0.000 0.000 0.277 46 I C -0.454 175.723 176.117 0.099 0.000 1.054 46 I CA -0.531 60.746 61.300 -0.038 0.000 1.117 46 I CB 0.414 38.159 38.000 -0.426 0.000 1.217 46 I HN 0.812 9.022 8.210 -0.000 0.000 0.469 47 H N 3.177 122.344 119.070 0.160 0.000 4.576 47 H HA -0.199 4.357 4.556 -0.000 0.000 0.248 47 H C -1.235 174.350 175.328 0.428 0.000 0.567 47 H CA 0.613 56.783 56.048 0.203 0.000 0.781 47 H CB -0.358 29.504 29.762 0.167 0.000 0.961 47 H HN 0.760 9.040 8.280 -0.000 0.000 0.393 48 Y N -2.871 117.621 120.300 0.320 0.000 2.879 48 Y HA 0.446 4.996 4.550 -0.000 0.000 0.385 48 Y C -1.326 174.441 175.900 -0.222 0.000 1.153 48 Y CA -0.483 57.684 58.100 0.111 0.000 1.245 48 Y CB 0.550 38.959 38.460 -0.085 0.000 1.472 48 Y HN 0.850 9.130 8.280 -0.000 0.000 0.490 49 S N 0.393 115.816 115.700 -0.462 0.000 2.568 49 S HA 0.571 5.040 4.470 -0.000 0.000 0.302 49 S C -0.816 173.549 174.600 -0.392 0.000 1.082 49 S CA -0.476 57.410 58.200 -0.523 0.000 1.009 49 S CB 1.310 64.150 63.200 -0.599 0.000 1.069 49 S HN 0.807 9.117 8.310 -0.000 0.000 0.500 50 Y N 2.156 122.368 120.300 -0.147 0.000 2.262 50 Y HA 0.356 4.906 4.550 -0.000 0.000 0.295 50 Y C 1.735 177.565 175.900 -0.116 0.000 1.121 50 Y CA 0.387 58.438 58.100 -0.082 0.000 1.144 50 Y CB 0.044 38.488 38.460 -0.027 0.000 1.043 50 Y HN 0.884 9.164 8.280 -0.000 0.000 0.528 51 G N -1.705 107.124 108.800 0.049 0.000 3.105 51 G HA2 0.466 4.426 3.960 -0.000 0.000 0.277 51 G HA3 0.466 4.426 3.960 -0.000 0.000 0.277 51 G C 0.542 175.411 174.900 -0.052 0.000 1.375 51 G CA -0.163 44.932 45.100 -0.008 0.000 0.962 51 G HN 0.175 8.465 8.290 -0.000 0.000 0.541 52 A N -0.627 122.176 122.820 -0.029 0.000 1.870 52 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 52 A C 2.347 179.931 177.584 0.000 0.000 1.224 52 A CA 2.901 54.929 52.037 -0.014 0.000 0.650 52 A CB -1.178 17.823 19.000 0.002 0.000 0.836 52 A HN 1.569 9.719 8.150 -0.000 0.000 0.454 53 G N -1.248 107.556 108.800 0.007 0.000 3.088 53 G HA2 0.331 4.291 3.960 -0.000 0.000 0.212 53 G HA3 0.331 4.291 3.960 -0.000 0.000 0.212 53 G C 0.663 175.571 174.900 0.013 0.000 1.173 53 G CA 0.939 46.050 45.100 0.018 0.000 0.779 53 G HN 0.849 9.139 8.290 -0.000 0.000 0.540 54 S N -0.444 115.251 115.700 -0.008 0.000 2.654 54 S HA 0.746 5.216 4.470 -0.000 0.000 0.283 54 S C -0.550 174.012 174.600 -0.065 0.000 1.180 54 S CA -0.280 57.903 58.200 -0.027 0.000 1.021 54 S CB 2.210 65.407 63.200 -0.004 0.000 1.018 54 S HN -0.066 8.244 8.310 -0.000 0.000 0.532 55 T N 2.719 117.216 114.554 -0.095 0.000 3.395 55 T HA 0.403 4.752 4.350 -0.000 0.000 0.330 55 T C -1.880 172.666 174.700 -0.256 0.000 1.076 55 T CA -0.762 61.277 62.100 -0.102 0.000 1.070 55 T CB 1.302 70.192 68.868 0.037 0.000 1.119 55 T HN 0.748 8.988 8.240 -0.000 0.000 0.462 56 E N 2.413 122.324 120.200 -0.483 0.000 2.266 56 E HA 0.432 4.782 4.350 -0.000 0.000 0.268 56 E C -0.550 175.677 176.600 -0.622 0.000 0.879 56 E CA -1.066 54.969 56.400 -0.608 0.000 0.762 56 E CB 2.121 31.276 29.700 -0.910 0.000 1.199 56 E HN 0.402 8.762 8.360 -0.000 0.000 0.422 57 K N 0.852 120.977 120.400 -0.458 0.000 2.397 57 K HA 0.238 4.557 4.320 -0.000 0.000 0.265 57 K C 0.597 177.158 176.600 -0.066 0.000 0.982 57 K CA 0.275 56.342 56.287 -0.366 0.000 0.931 57 K CB 0.525 32.905 32.500 -0.200 0.000 0.943 57 K HN 0.695 8.945 8.250 -0.000 0.000 0.501 58 G N 0.240 109.144 108.800 0.174 0.000 3.194 58 G HA2 0.044 4.004 3.960 -0.000 0.000 0.160 58 G HA3 0.044 4.004 3.960 -0.000 0.000 0.160 58 G C 0.013 175.011 174.900 0.163 0.000 1.267 58 G CA -0.200 45.064 45.100 0.273 0.000 0.962 58 G HN 0.579 8.869 8.290 -0.000 0.000 0.612 59 D N -0.398 120.073 120.400 0.118 0.000 2.338 59 D HA 0.073 4.712 4.640 -0.000 0.000 0.208 59 D C 1.324 177.661 176.300 0.062 0.000 0.997 59 D CA 0.609 54.654 54.000 0.074 0.000 0.880 59 D CB 0.999 41.828 40.800 0.049 0.000 0.980 59 D HN 0.190 8.560 8.370 -0.000 0.000 0.509 60 I N 2.320 122.927 120.570 0.061 0.000 3.517 60 I HA 0.153 4.323 4.170 -0.000 0.000 0.346 60 I C -2.254 173.928 176.117 0.110 0.000 1.510 60 I CA -1.552 59.778 61.300 0.050 0.000 1.090 60 I CB 0.364 38.353 38.000 -0.018 0.000 1.506 60 I HN -0.240 7.970 8.210 -0.000 0.000 0.477 61 P HA 0.002 4.422 4.420 -0.000 0.000 0.291 61 P C -0.575 176.890 177.300 0.275 0.000 1.287 61 P CA 0.252 63.544 63.100 0.321 0.000 0.767 61 P CB 0.122 31.943 31.700 0.201 0.000 1.290 62 D N -3.591 116.979 120.400 0.284 0.000 7.409 62 D HA 0.090 4.730 4.640 -0.000 0.000 0.261 62 D C 0.012 176.437 176.300 0.209 0.000 2.013 62 D CA 1.656 55.769 54.000 0.188 0.000 1.856 62 D CB -1.711 39.154 40.800 0.108 0.000 0.826 62 D HN 0.900 9.270 8.370 -0.000 0.000 0.520 66 K N 0.570 121.020 120.400 0.083 0.000 2.542 66 K HA 0.881 5.201 4.320 -0.000 0.000 0.259 66 K C -1.716 174.908 176.600 0.040 0.000 0.932 66 K CA -0.827 55.545 56.287 0.141 0.000 0.820 66 K CB 2.768 35.296 32.500 0.046 0.000 1.345 66 K HN 0.763 9.013 8.250 -0.000 0.000 0.432 67 A N 1.037 123.975 122.820 0.196 0.000 2.374 67 A HA 0.743 5.062 4.320 -0.000 0.000 0.317 67 A C -1.144 176.536 177.584 0.160 0.000 1.094 67 A CA -0.593 51.513 52.037 0.115 0.000 0.765 67 A CB 1.849 21.083 19.000 0.391 0.000 1.268 67 A HN 0.435 8.585 8.150 -0.000 0.000 0.438 68 S N 1.119 116.889 115.700 0.118 0.000 2.614 68 S HA 0.562 5.032 4.470 -0.000 0.000 0.288 68 S C -0.872 173.983 174.600 0.424 0.000 1.137 68 S CA -0.632 57.695 58.200 0.211 0.000 0.992 68 S CB 0.993 64.251 63.200 0.097 0.000 1.026 68 S HN 0.610 8.920 8.310 -0.000 0.000 0.486 69 R N 5.057 125.813 120.500 0.427 0.000 2.790 69 R HA 0.319 4.659 4.340 -0.000 0.000 0.274 69 R C -1.985 174.430 176.300 0.192 0.000 1.334 69 R CA -2.194 54.142 56.100 0.394 0.000 1.543 69 R CB 0.803 31.165 30.300 0.102 0.000 1.154 69 R HN 0.579 8.849 8.270 -0.000 0.000 0.601 70 P HA -0.115 4.305 4.420 -0.000 0.000 0.218 70 P C -0.334 177.013 177.300 0.079 0.000 1.146 70 P CA 1.098 64.263 63.100 0.107 0.000 0.813 70 P CB 0.331 32.089 31.700 0.097 0.000 0.778 71 S N -2.685 113.064 115.700 0.082 0.000 2.188 71 S HA 0.099 4.569 4.470 -0.000 0.000 0.261 71 S C 0.072 174.697 174.600 0.041 0.000 0.745 71 S CA -0.885 57.344 58.200 0.049 0.000 0.907 71 S CB -0.161 63.064 63.200 0.042 0.000 1.276 71 S HN 0.040 8.350 8.310 -0.000 0.000 0.393 72 Q N 2.346 122.155 119.800 0.015 0.000 2.163 72 Q HA -0.386 3.953 4.340 -0.000 0.000 0.450 72 Q C 1.616 177.634 176.000 0.030 0.000 0.743 72 Q CA 2.382 58.185 55.803 0.001 0.000 0.858 72 Q CB -1.149 27.590 28.738 0.001 0.000 3.440 72 Q HN 1.028 9.298 8.270 -0.000 0.000 0.898 73 E N -0.087 120.131 120.200 0.030 0.000 2.884 73 E HA -0.350 3.999 4.350 -0.000 0.000 0.222 73 E C 0.786 177.432 176.600 0.077 0.000 0.949 73 E CA 1.992 58.420 56.400 0.046 0.000 1.651 73 E CB -1.044 28.681 29.700 0.040 0.000 1.584 73 E HN 0.638 8.998 8.360 -0.000 0.000 0.443 74 N N 0.797 119.558 118.700 0.101 0.000 2.473 74 N HA 0.288 5.028 4.740 -0.000 0.000 0.291 74 N C -1.668 174.002 175.510 0.267 0.000 1.083 74 N CA -0.345 52.797 53.050 0.152 0.000 0.951 74 N CB 1.213 39.775 38.487 0.124 0.000 1.164 74 N HN 0.111 8.491 8.380 -0.000 0.000 0.480 75 F N 1.808 121.814 119.950 0.094 0.000 2.653 75 F HA 0.399 4.925 4.527 -0.000 0.000 0.327 75 F C -1.143 174.863 175.800 0.344 0.000 1.195 75 F CA -0.728 57.364 58.000 0.154 0.000 0.993 75 F CB 1.031 40.065 39.000 0.056 0.000 1.259 75 F HN 0.257 8.557 8.300 -0.000 0.000 0.478 76 S N 5.798 121.529 115.700 0.052 0.000 2.509 76 S HA 0.719 5.188 4.470 -0.000 0.000 0.297 76 S C -1.228 173.202 174.600 -0.283 0.000 1.118 76 S CA -0.616 57.583 58.200 -0.000 0.000 1.074 76 S CB 1.924 65.128 63.200 0.007 0.000 1.038 76 S HN 0.657 8.967 8.310 -0.000 0.000 0.498 77 L N 4.480 125.396 121.223 -0.512 0.000 2.298 77 L HA 0.597 4.937 4.340 -0.000 0.000 0.284 77 L C -1.078 175.476 176.870 -0.527 0.000 1.013 77 L CA -0.315 54.013 54.840 -0.854 0.000 0.824 77 L CB 0.332 41.244 42.059 -1.913 0.000 1.221 77 L HN 0.564 8.794 8.230 -0.000 0.000 0.418 78 I N 5.690 126.065 120.570 -0.324 0.000 2.428 78 I HA 0.298 4.468 4.170 -0.000 0.000 0.296 78 I C -0.690 175.295 176.117 -0.220 0.000 0.985 78 I CA -0.648 60.514 61.300 -0.231 0.000 1.260 78 I CB 1.566 39.483 38.000 -0.139 0.000 1.389 78 I HN 0.563 8.773 8.210 -0.000 0.000 0.484 79 L N 5.800 126.878 121.223 -0.241 0.000 2.433 79 L HA 0.318 4.658 4.340 -0.000 0.000 0.256 79 L C -0.183 176.567 176.870 -0.201 0.000 1.063 79 L CA -0.248 54.427 54.840 -0.276 0.000 0.922 79 L CB 0.661 42.508 42.059 -0.354 0.000 1.238 79 L HN 0.550 8.780 8.230 -0.000 0.000 0.466 80 E N 3.714 123.820 120.200 -0.157 0.000 2.223 80 E HA 0.402 4.752 4.350 -0.000 0.000 0.282 80 E C -0.625 175.904 176.600 -0.119 0.000 1.046 80 E CA -0.877 55.453 56.400 -0.115 0.000 0.857 80 E CB 1.270 30.920 29.700 -0.084 0.000 1.055 80 E HN 0.236 8.596 8.360 -0.000 0.000 0.409 81 L N 1.699 122.859 121.223 -0.105 0.000 2.878 81 L HA -0.191 4.148 4.340 -0.000 0.000 0.717 81 L C 0.001 176.798 176.870 -0.122 0.000 1.168 81 L CA 0.575 55.358 54.840 -0.095 0.000 1.349 81 L CB -1.804 40.206 42.059 -0.082 0.000 2.015 81 L HN 0.820 9.050 8.230 -0.000 0.000 0.935 82 A N 2.147 124.896 122.820 -0.118 0.000 2.407 82 A HA 0.747 5.066 4.320 -0.000 0.000 0.257 82 A C 0.643 178.163 177.584 -0.106 0.000 1.131 82 A CA 1.004 52.963 52.037 -0.130 0.000 0.803 82 A CB 0.303 19.241 19.000 -0.103 0.000 1.083 82 A HN 0.862 9.012 8.150 -0.000 0.000 0.512 83 T N -0.089 114.409 114.554 -0.092 0.000 3.393 83 T HA 0.405 4.755 4.350 -0.000 0.000 0.359 83 T C -2.601 172.081 174.700 -0.029 0.000 1.380 83 T CA -0.396 61.668 62.100 -0.060 0.000 1.132 83 T CB 1.777 70.602 68.868 -0.071 0.000 1.284 83 T HN 0.337 8.577 8.240 -0.000 0.000 0.477 84 P HA -0.085 4.335 4.420 -0.000 0.000 0.229 84 P C 1.490 178.804 177.300 0.024 0.000 1.150 84 P CA 0.739 63.844 63.100 0.007 0.000 0.765 84 P CB 0.066 31.770 31.700 0.005 0.000 0.783 85 S N -0.575 115.136 115.700 0.019 0.000 2.436 85 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 85 S C 1.154 175.799 174.600 0.076 0.000 1.014 85 S CA 0.348 58.572 58.200 0.039 0.000 0.950 85 S CB -0.882 62.333 63.200 0.025 0.000 0.784 85 S HN 0.289 8.599 8.310 -0.000 0.000 0.504 86 Q N 1.352 121.197 119.800 0.075 0.000 2.923 86 Q HA 0.334 4.674 4.340 -0.000 0.000 0.363 86 Q C -0.839 175.293 176.000 0.220 0.000 1.159 86 Q CA -0.235 55.682 55.803 0.190 0.000 1.073 86 Q CB 0.061 28.853 28.738 0.090 0.000 1.364 86 Q HN 0.249 8.519 8.270 -0.000 0.000 0.466 87 T N -0.157 114.487 114.554 0.151 0.000 3.316 87 T HA 0.144 4.493 4.350 -0.000 0.000 0.253 87 T C 0.460 175.217 174.700 0.095 0.000 0.995 87 T CA -0.162 62.014 62.100 0.126 0.000 1.031 87 T CB 0.168 69.077 68.868 0.069 0.000 1.125 87 T HN 0.516 8.756 8.240 -0.000 0.000 0.539 88 S N 0.060 115.800 115.700 0.066 0.000 2.638 88 S HA 0.711 5.181 4.470 -0.000 0.000 0.256 88 S C -0.121 174.420 174.600 -0.099 0.000 1.089 88 S CA -0.598 57.567 58.200 -0.058 0.000 1.020 88 S CB 0.541 63.653 63.200 -0.146 0.000 1.252 88 S HN 0.069 8.379 8.310 -0.000 0.000 0.542 89 V N 1.585 121.375 119.914 -0.207 0.000 2.384 89 V HA 0.443 4.562 4.120 -0.000 0.000 0.287 89 V C -1.630 174.282 176.094 -0.303 0.000 1.020 89 V CA -0.592 61.604 62.300 -0.173 0.000 0.850 89 V CB 0.599 32.340 31.823 -0.136 0.000 0.987 89 V HN 0.716 8.906 8.190 -0.000 0.000 0.436 90 Y N 4.465 124.758 120.300 -0.011 0.000 2.367 90 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 90 Y C -0.181 175.862 175.900 0.238 0.000 0.979 90 Y CA -0.479 57.720 58.100 0.165 0.000 1.161 90 Y CB 1.037 39.548 38.460 0.086 0.000 1.155 90 Y HN 0.511 8.791 8.280 -0.000 0.000 0.503 91 F N 2.855 123.134 119.950 0.548 0.000 2.427 91 F HA 0.458 4.985 4.527 -0.000 0.000 0.346 91 F C 0.104 176.170 175.800 0.443 0.000 1.120 91 F CA -0.789 57.481 58.000 0.450 0.000 1.033 91 F CB 0.962 40.143 39.000 0.301 0.000 1.126 91 F HN 0.493 8.793 8.300 -0.000 0.000 0.462 92 c N 4.208 122.981 118.600 0.289 0.000 2.366 92 c HA 0.965 5.535 4.570 -0.000 0.000 0.345 92 c C -0.455 173.658 174.090 0.038 0.000 1.209 92 c CA -0.175 55.971 56.329 -0.306 0.000 2.050 92 c CB 0.017 42.048 42.510 -0.798 0.000 2.359 92 c HN 0.961 9.191 8.230 -0.000 0.000 0.527 93 A N 3.499 126.312 122.820 -0.012 0.000 2.574 93 A HA 0.803 5.123 4.320 -0.000 0.000 0.297 93 A C -0.472 177.158 177.584 0.075 0.000 1.062 93 A CA 0.159 52.133 52.037 -0.105 0.000 0.686 93 A CB 1.360 19.949 19.000 -0.685 0.000 1.285 93 A HN 1.853 10.003 8.150 -0.000 0.000 0.403 94 S N 0.480 116.201 115.700 0.035 0.000 2.806 94 S HA 1.009 5.479 4.470 -0.000 0.000 0.315 94 S C 0.169 174.835 174.600 0.110 0.000 1.127 94 S CA 0.042 58.297 58.200 0.091 0.000 0.918 94 S CB 1.738 64.972 63.200 0.058 0.000 1.240 94 S HN 2.646 10.956 8.310 -0.000 0.000 0.552 95 G N -1.785 107.097 108.800 0.136 0.000 2.321 95 G HA2 0.531 4.491 3.960 -0.000 0.000 0.296 95 G HA3 0.531 4.491 3.960 -0.000 0.000 0.296 95 G C -0.150 174.961 174.900 0.351 0.000 1.287 95 G CA -0.046 45.137 45.100 0.138 0.000 0.846 95 G HN 1.949 10.239 8.290 -0.000 0.000 0.508 96 G N -0.856 108.143 108.800 0.333 0.000 4.755 96 G HA2 0.425 4.385 3.960 -0.000 0.000 0.220 96 G HA3 0.425 4.385 3.960 -0.000 0.000 0.220 96 G C -0.116 174.883 174.900 0.164 0.000 0.675 96 G CA 0.587 45.841 45.100 0.258 0.000 1.040 96 G HN 0.727 9.017 8.290 -0.000 0.000 0.727 97 Q N -0.213 119.669 119.800 0.136 0.000 2.605 97 Q HA 0.682 5.022 4.340 -0.000 0.000 0.296 97 Q C 0.581 176.610 176.000 0.048 0.000 1.056 97 Q CA -0.689 55.164 55.803 0.084 0.000 0.778 97 Q CB 0.999 29.793 28.738 0.093 0.000 1.497 97 Q HN 0.239 8.509 8.270 -0.000 0.000 0.443 98 G N 0.294 109.112 108.800 0.030 0.000 2.466 98 G HA2 0.236 4.196 3.960 -0.000 0.000 0.279 98 G HA3 0.236 4.196 3.960 -0.000 0.000 0.279 98 G C -0.170 174.730 174.900 0.000 0.000 1.410 98 G CA -0.047 45.061 45.100 0.013 0.000 1.065 98 G HN 0.595 8.885 8.290 -0.000 0.000 0.547 105 E N 1.457 121.540 120.200 -0.195 0.000 2.070 105 E HA 0.199 4.549 4.350 -0.000 0.000 0.282 105 E C -0.382 175.868 176.600 -0.583 0.000 1.104 105 E CA 0.073 56.253 56.400 -0.367 0.000 0.876 105 E CB 0.495 29.979 29.700 -0.359 0.000 1.055 105 E HN 0.618 8.978 8.360 -0.000 0.000 0.401 106 Q N 2.889 122.334 119.800 -0.593 0.000 2.230 106 Q HA 0.320 4.660 4.340 -0.000 0.000 0.253 106 Q C -0.797 174.699 176.000 -0.840 0.000 0.919 106 Q CA -0.457 54.948 55.803 -0.664 0.000 0.908 106 Q CB 1.346 29.669 28.738 -0.692 0.000 1.245 106 Q HN 0.415 8.685 8.270 -0.000 0.000 0.437 107 F N 1.901 121.608 119.950 -0.404 0.000 2.347 107 F HA 0.360 4.887 4.527 -0.000 0.000 0.366 107 F C -0.421 175.186 175.800 -0.322 0.000 1.107 107 F CA -0.696 57.131 58.000 -0.288 0.000 1.058 107 F CB 0.641 39.494 39.000 -0.245 0.000 1.236 107 F HN 0.414 8.714 8.300 -0.000 0.000 0.456 108 F N 1.601 121.564 119.950 0.023 0.000 2.399 108 F HA 0.501 5.027 4.527 -0.000 0.000 0.342 108 F C 1.199 177.055 175.800 0.093 0.000 1.106 108 F CA -0.326 57.665 58.000 -0.015 0.000 1.196 108 F CB 0.653 39.503 39.000 -0.250 0.000 1.163 108 F HN 0.512 8.812 8.300 -0.000 0.000 0.547 109 G N 2.124 111.142 108.800 0.364 0.000 2.553 109 G HA2 0.261 4.221 3.960 -0.000 0.000 0.278 109 G HA3 0.261 4.221 3.960 -0.000 0.000 0.278 109 G C -1.803 173.350 174.900 0.421 0.000 1.349 109 G CA -0.817 44.465 45.100 0.305 0.000 1.037 109 G HN 0.469 8.759 8.290 -0.000 0.000 0.508 110 P HA 0.176 4.596 4.420 -0.000 0.000 0.224 110 P C 0.749 178.210 177.300 0.268 0.000 1.157 110 P CA 1.308 64.587 63.100 0.298 0.000 0.799 110 P CB 0.389 32.183 31.700 0.157 0.000 0.809 111 G N -1.424 107.389 108.800 0.023 0.000 2.576 111 G HA2 0.034 3.994 3.960 -0.000 0.000 0.686 111 G HA3 0.034 3.994 3.960 -0.000 0.000 0.686 111 G C -1.199 173.567 174.900 -0.223 0.000 1.242 111 G CA -0.768 43.985 45.100 -0.578 0.000 0.819 111 G HN 0.082 8.372 8.290 -0.000 0.000 0.655 112 T N 1.016 115.455 114.554 -0.192 0.000 2.949 112 T HA 0.530 4.880 4.350 -0.000 0.000 0.300 112 T C 0.263 174.970 174.700 0.013 0.000 0.988 112 T CA -0.613 61.479 62.100 -0.013 0.000 0.993 112 T CB 1.289 70.216 68.868 0.099 0.000 0.984 112 T HN 0.755 8.995 8.240 -0.000 0.000 0.442 113 R N 3.331 123.832 120.500 0.003 0.000 2.265 113 R HA 0.569 4.909 4.340 -0.000 0.000 0.314 113 R C -1.026 175.318 176.300 0.073 0.000 1.053 113 R CA -0.619 55.498 56.100 0.029 0.000 0.931 113 R CB 0.312 30.615 30.300 0.005 0.000 1.024 113 R HN 0.356 8.626 8.270 -0.000 0.000 0.457 114 L N 3.978 125.282 121.223 0.134 0.000 2.333 114 L HA 0.511 4.851 4.340 -0.000 0.000 0.280 114 L C -1.098 175.828 176.870 0.094 0.000 1.004 114 L CA 0.093 55.006 54.840 0.122 0.000 0.820 114 L CB 2.240 44.413 42.059 0.191 0.000 1.247 114 L HN 0.721 8.951 8.230 -0.000 0.000 0.416 115 T N 1.729 116.311 114.554 0.048 0.000 2.930 115 T HA 0.570 4.920 4.350 -0.000 0.000 0.290 115 T C 0.014 174.724 174.700 0.018 0.000 1.052 115 T CA -0.134 61.986 62.100 0.034 0.000 1.017 115 T CB 1.362 70.242 68.868 0.021 0.000 1.137 115 T HN 0.866 9.106 8.240 -0.000 0.000 0.511 116 S N 0.000 115.697 115.700 -0.004 0.000 2.498 116 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 116 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 116 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 116 S HN 0.000 8.310 8.310 -0.000 0.000 0.517