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 2kxg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPGPAIGEVI GISVNDPRVK EIAEFALKQH AEQNLILAGV DAGQIIKGIP DATA SEQUENCE HWDNYYNLIL SAKHSPHEFS KFYNVVVLEK ASDNSLKLVA FVPLF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 1 G C 0.000 174.895 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 P HA 0.736 5.155 4.420 -0.002 0.000 0.273 2 P C -0.152 177.144 177.300 -0.006 0.000 1.250 2 P CA 0.367 63.464 63.100 -0.005 0.000 0.793 2 P CB 1.631 33.328 31.700 -0.005 0.000 1.011 3 G N -0.665 108.134 108.800 -0.002 0.000 2.329 3 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.234 3 G HA3 -0.066 3.891 3.960 -0.004 0.000 0.234 3 G C -2.352 172.548 174.900 0.000 0.000 2.693 3 G CA -0.670 44.429 45.100 -0.002 0.000 1.036 3 G HN 0.102 8.392 8.290 0.000 0.000 0.602 4 P HA 0.275 4.696 4.420 0.002 0.000 0.278 4 P C -1.130 176.171 177.300 0.003 0.000 1.258 4 P CA -0.723 62.379 63.100 0.003 0.000 0.811 4 P CB 1.356 33.058 31.700 0.004 0.000 1.063 5 A N -0.385 122.437 122.820 0.002 0.000 2.568 5 A HA 0.088 4.409 4.320 0.003 0.000 0.287 5 A C -0.674 176.911 177.584 0.003 0.000 0.967 5 A CA -0.003 52.035 52.037 0.002 0.000 1.004 5 A CB 0.247 19.248 19.000 0.001 0.000 1.233 5 A HN 0.043 8.194 8.150 0.002 0.000 0.513 6 I N -2.374 118.198 120.570 0.003 0.000 4.317 6 I HA 0.128 4.300 4.170 0.003 0.000 0.289 6 I C 0.755 176.874 176.117 0.004 0.000 1.164 6 I CA 0.251 61.553 61.300 0.003 0.000 1.312 6 I CB 1.162 39.164 38.000 0.003 0.000 1.569 6 I HN -0.162 8.050 8.210 0.003 0.000 0.450 7 G N 0.462 109.265 108.800 0.004 0.000 2.659 7 G HA2 0.268 4.231 3.960 0.005 0.000 0.296 7 G HA3 0.268 4.231 3.960 0.005 0.000 0.296 7 G C -1.877 173.027 174.900 0.006 0.000 1.369 7 G CA 0.028 45.131 45.100 0.005 0.000 0.937 7 G HN -0.488 7.804 8.290 0.004 0.000 0.485 8 E N 0.400 120.604 120.200 0.007 0.000 2.304 8 E HA 0.156 4.512 4.350 0.010 0.000 0.277 8 E C -1.170 175.436 176.600 0.010 0.000 0.898 8 E CA -0.304 56.102 56.400 0.010 0.000 0.764 8 E CB 2.717 32.424 29.700 0.011 0.000 1.216 8 E HN 0.088 8.452 8.360 0.007 0.000 0.419 9 V N 2.212 122.133 119.914 0.011 0.000 2.547 9 V HA 0.215 4.340 4.120 0.009 0.000 0.299 9 V C -0.225 175.877 176.094 0.014 0.000 1.040 9 V CA -0.503 61.804 62.300 0.011 0.000 0.913 9 V CB 1.192 33.020 31.823 0.008 0.000 0.992 9 V HN 0.115 8.313 8.190 0.012 0.000 0.449 10 I N 1.197 121.775 120.570 0.013 0.000 2.910 10 I HA 0.422 4.605 4.170 0.021 0.000 0.310 10 I C -0.322 175.802 176.117 0.012 0.000 1.043 10 I CA -0.608 60.702 61.300 0.016 0.000 1.053 10 I CB 2.121 40.131 38.000 0.017 0.000 1.242 10 I HN -0.130 8.086 8.210 0.010 0.000 0.452 11 G N 0.561 109.370 108.800 0.014 0.000 2.574 11 G HA2 0.224 4.166 3.960 0.000 0.000 0.248 11 G HA3 0.224 4.325 3.960 0.008 -0.136 0.248 11 G C -0.961 173.945 174.900 0.010 0.000 1.422 11 G CA -1.098 44.006 45.100 0.007 0.000 1.051 11 G HN -0.099 8.203 8.290 0.019 0.000 0.560 12 I N -3.203 117.375 120.570 0.012 0.000 2.676 12 I HA 0.269 4.451 4.170 0.021 0.000 0.309 12 I C -0.320 175.815 176.117 0.029 0.000 0.990 12 I CA -1.675 59.639 61.300 0.023 0.000 1.168 12 I CB 1.457 39.477 38.000 0.033 0.000 1.343 12 I HN -0.380 7.723 8.210 0.010 0.114 0.482 13 S N 1.810 117.529 115.700 0.033 0.000 2.592 13 S HA 0.130 4.614 4.470 0.024 0.000 0.271 13 S C 1.666 176.288 174.600 0.036 0.000 1.326 13 S CA -0.748 57.470 58.200 0.030 0.000 1.024 13 S CB 1.480 64.698 63.200 0.028 0.000 0.921 13 S HN -0.020 8.311 8.310 0.034 0.000 0.527 14 V N 4.974 124.904 119.914 0.027 0.000 2.759 14 V HA -0.335 3.803 4.120 0.030 0.000 0.256 14 V C 0.306 176.418 176.094 0.031 0.000 1.080 14 V CA 2.104 64.419 62.300 0.025 0.000 1.101 14 V CB 0.456 32.287 31.823 0.013 0.000 0.698 14 V HN 0.492 8.694 8.190 0.021 0.000 0.477 15 N N -3.246 115.473 118.700 0.031 0.000 2.192 15 N HA -0.245 4.511 4.740 0.027 0.000 0.188 15 N C 0.044 175.580 175.510 0.044 0.000 1.013 15 N CA 1.691 54.760 53.050 0.032 0.000 0.863 15 N CB -0.625 37.880 38.487 0.029 0.000 0.990 15 N HN -0.379 7.980 8.380 0.028 0.038 0.430 16 D N 1.127 121.561 120.400 0.056 0.000 2.426 16 D HA 0.109 4.796 4.640 0.079 0.000 0.261 16 D C -0.337 176.010 176.300 0.079 0.000 1.245 16 D CA -1.562 52.486 54.000 0.080 0.000 0.917 16 D CB 1.304 42.166 40.800 0.104 0.000 1.123 16 D HN -0.692 7.576 8.370 0.053 0.134 0.508 17 P HA -0.135 4.314 4.420 0.050 0.000 0.219 17 P C 1.414 178.752 177.300 0.063 0.000 1.146 17 P CA 1.895 65.036 63.100 0.069 0.000 0.808 17 P CB 0.396 32.144 31.700 0.079 0.000 0.779 18 R N -1.956 118.603 120.500 0.099 0.000 2.075 18 R HA -0.090 4.413 4.340 -0.023 -0.177 0.226 18 R C 2.496 178.740 176.300 -0.094 0.000 1.114 18 R CA 2.735 58.853 56.100 0.030 0.000 0.972 18 R CB -0.532 29.882 30.300 0.189 0.000 0.869 18 R HN -0.547 7.936 8.270 0.142 -0.128 0.437 19 V N 0.370 120.332 119.914 0.080 0.000 2.427 19 V HA -0.433 3.745 4.120 0.096 0.000 0.248 19 V C 1.599 177.695 176.094 0.003 0.000 1.051 19 V CA 4.348 66.708 62.300 0.099 0.000 1.048 19 V CB -0.542 31.392 31.823 0.185 0.000 0.666 19 V HN 0.167 8.783 8.190 0.153 -0.334 0.456 20 K N -1.591 118.815 120.400 0.010 0.000 2.097 20 K HA -0.277 4.046 4.320 0.005 0.000 0.205 20 K C 1.796 178.388 176.600 -0.013 0.000 1.050 20 K CA 3.179 59.467 56.287 0.003 0.000 0.938 20 K CB -0.898 31.611 32.500 0.014 0.000 0.718 20 K HN 0.051 8.319 8.250 0.030 0.000 0.442 21 E N -0.021 120.158 120.200 -0.035 0.000 2.112 21 E HA -0.145 4.440 4.350 0.006 -0.231 0.190 21 E C 2.334 178.902 176.600 -0.053 0.000 0.979 21 E CA 2.068 58.448 56.400 -0.032 0.000 0.814 21 E CB -0.253 29.419 29.700 -0.046 0.000 0.762 21 E HN -0.671 7.665 8.360 -0.040 0.000 0.460 22 I N 0.285 120.748 120.570 -0.179 0.000 2.353 22 I HA -0.429 3.605 4.170 -0.227 0.000 0.248 22 I C 1.824 177.900 176.117 -0.069 0.000 1.119 22 I CA 3.232 64.382 61.300 -0.248 0.000 1.417 22 I CB -0.127 37.482 38.000 -0.653 0.000 1.078 22 I HN -0.086 7.994 8.210 -0.217 0.000 0.421 23 A N -0.448 122.346 122.820 -0.044 0.000 1.855 23 A HA -0.304 4.018 4.320 0.002 0.000 0.215 23 A C 1.524 179.125 177.584 0.029 0.000 1.191 23 A CA 3.466 55.504 52.037 -0.000 0.000 0.613 23 A CB -1.002 17.995 19.000 -0.006 0.000 0.829 23 A HN 0.140 8.148 8.150 -0.066 0.102 0.442 24 E N -1.361 118.855 120.200 0.027 0.000 2.097 24 E HA -0.408 3.944 4.350 0.003 0.000 0.196 24 E C 2.145 178.771 176.600 0.043 0.000 1.000 24 E CA 2.433 58.847 56.400 0.024 0.000 0.804 24 E CB -0.552 29.159 29.700 0.018 0.000 0.740 24 E HN -0.468 7.901 8.360 0.015 0.000 0.454 25 F N 0.967 120.886 119.950 -0.052 0.000 2.171 25 F HA -0.365 4.141 4.527 -0.036 0.000 0.300 25 F C 0.951 176.741 175.800 -0.017 0.000 1.090 25 F CA 3.059 61.032 58.000 -0.045 0.000 1.293 25 F CB -0.125 38.830 39.000 -0.075 0.000 1.013 25 F HN -0.374 8.038 8.300 0.192 0.004 0.486 26 A N -1.261 121.691 122.820 0.221 0.000 1.883 26 A HA -0.370 4.106 4.320 0.261 0.000 0.217 26 A C 1.507 179.172 177.584 0.136 0.000 1.186 26 A CA 3.107 55.252 52.037 0.180 0.000 0.624 26 A CB -0.702 18.361 19.000 0.105 0.000 0.822 26 A HN -0.701 7.437 8.150 0.191 0.126 0.444 27 L N -2.340 118.927 121.223 0.075 0.000 2.056 27 L HA -0.245 4.195 4.340 0.166 0.000 0.207 27 L C 1.008 177.855 176.870 -0.039 0.000 1.078 27 L CA 2.738 57.613 54.840 0.057 0.000 0.749 27 L CB -0.172 41.892 42.059 0.007 0.000 0.901 27 L HN -0.677 7.584 8.230 0.052 0.000 0.433 28 K N -3.840 116.480 120.400 -0.133 0.000 2.365 28 K HA -0.236 3.987 4.320 -0.162 0.000 0.199 28 K C 1.679 178.107 176.600 -0.286 0.000 1.045 28 K CA 1.895 58.048 56.287 -0.222 0.000 0.962 28 K CB -0.252 32.077 32.500 -0.286 0.000 0.759 28 K HN -0.431 7.743 8.250 -0.127 0.000 0.469 29 Q N -0.931 118.697 119.800 -0.286 0.000 2.204 29 Q HA -0.140 4.018 4.340 -0.303 0.000 0.198 29 Q C -0.046 175.905 176.000 -0.083 0.000 0.946 29 Q CA 1.410 57.078 55.803 -0.224 0.000 0.859 29 Q CB 1.111 29.782 28.738 -0.113 0.000 0.946 29 Q HN -0.440 7.551 8.270 -0.219 0.147 0.474 30 H N 0.278 119.312 119.070 -0.060 0.000 2.488 30 H HA 0.012 4.526 4.556 -0.070 0.000 0.322 30 H C -1.758 173.450 175.328 -0.200 0.000 1.078 30 H CA -0.387 55.612 56.048 -0.081 0.000 1.260 30 H CB 1.061 30.838 29.762 0.025 0.000 1.425 30 H HN -0.681 7.674 8.280 0.124 0.000 0.471 31 A N 5.631 128.393 122.820 -0.096 0.000 3.224 31 A HA 0.106 4.339 4.320 -0.146 0.000 0.198 31 A C 0.132 177.663 177.584 -0.089 0.000 1.080 31 A CA 0.383 52.354 52.037 -0.109 0.000 1.184 31 A CB 0.709 19.640 19.000 -0.115 0.000 1.277 31 A HN 0.524 8.538 8.150 -0.226 0.000 0.680 32 E N 0.768 120.930 120.200 -0.063 0.000 2.110 32 E HA -0.311 3.994 4.350 -0.075 0.000 0.193 32 E C 0.225 176.818 176.600 -0.013 0.000 0.988 32 E CA 2.506 58.878 56.400 -0.048 0.000 0.804 32 E CB -0.156 29.535 29.700 -0.016 0.000 0.745 32 E HN 0.531 8.896 8.360 0.008 0.000 0.458 33 Q N -3.583 116.220 119.800 0.006 0.000 2.198 33 Q HA 0.170 4.530 4.340 0.033 0.000 0.209 33 Q C -1.111 174.953 176.000 0.107 0.000 0.848 33 Q CA -1.871 53.964 55.803 0.053 0.000 0.974 33 Q CB -0.333 28.454 28.738 0.082 0.000 1.115 33 Q HN -0.179 8.071 8.270 -0.012 0.013 0.494 34 N N 0.024 118.736 118.700 0.020 0.000 2.537 34 N HA -0.426 4.275 4.740 -0.066 0.000 0.286 34 N C -1.971 173.512 175.510 -0.044 0.000 1.245 34 N CA 0.587 53.632 53.050 -0.009 0.000 0.704 34 N CB -0.498 38.001 38.487 0.020 0.000 0.910 34 N HN -0.451 7.717 8.380 -0.023 0.199 0.542 35 L N -3.289 117.779 121.223 -0.257 0.000 2.286 35 L HA 0.486 4.126 4.340 -1.167 0.000 0.265 35 L C -1.427 175.188 176.870 -0.424 0.000 1.012 35 L CA -1.861 52.576 54.840 -0.673 0.000 0.818 35 L CB 3.078 44.716 42.059 -0.702 0.000 1.337 35 L HN -0.511 7.585 8.230 -0.224 0.000 0.438 36 I N -1.243 119.073 120.570 -0.424 0.000 2.418 36 I HA 0.268 4.324 4.170 -0.189 0.000 0.287 36 I C -1.758 174.246 176.117 -0.188 0.000 1.008 36 I CA -1.178 59.984 61.300 -0.230 0.000 1.104 36 I CB 2.128 40.035 38.000 -0.154 0.000 1.264 36 I HN -0.136 7.725 8.210 -0.582 0.000 0.438 37 L N 6.891 128.032 121.223 -0.137 0.000 2.260 37 L HA 0.160 4.526 4.340 -0.113 -0.093 0.289 37 L C -0.177 176.658 176.870 -0.058 0.000 1.057 37 L CA -0.521 54.261 54.840 -0.097 0.000 0.811 37 L CB 1.343 43.359 42.059 -0.071 0.000 1.184 37 L HN 0.349 8.505 8.230 -0.124 0.000 0.429 38 A N 6.399 129.197 122.820 -0.035 0.000 2.015 38 A HA -0.063 4.241 4.320 -0.026 0.000 0.219 38 A C -0.227 177.344 177.584 -0.021 0.000 1.163 38 A CA 1.288 53.312 52.037 -0.021 0.000 0.646 38 A CB 0.585 19.583 19.000 -0.003 0.000 0.806 38 A HN 0.622 8.664 8.150 -0.025 0.094 0.448 39 G N -4.450 104.334 108.800 -0.026 0.000 2.321 39 G HA2 -0.086 3.857 3.960 -0.028 0.000 0.298 39 G HA3 -0.086 3.860 3.960 -0.023 0.000 0.298 39 G C -3.015 171.858 174.900 -0.046 0.000 1.385 39 G CA -0.318 44.765 45.100 -0.029 0.000 0.856 39 G HN -0.679 7.571 8.290 -0.028 0.024 0.584 40 V N 0.323 120.211 119.914 -0.043 0.000 2.530 40 V HA -0.150 3.922 4.120 -0.080 0.000 0.282 40 V C -1.170 174.878 176.094 -0.076 0.000 1.048 40 V CA 1.427 63.691 62.300 -0.060 0.000 0.997 40 V CB 0.963 32.767 31.823 -0.033 0.000 0.987 40 V HN 0.281 8.453 8.190 -0.030 0.000 0.477 41 D N 8.174 128.489 120.400 -0.141 0.000 2.943 41 D HA 0.279 4.870 4.640 -0.081 0.000 0.282 41 D C -0.670 175.572 176.300 -0.097 0.000 1.148 41 D CA 0.617 54.523 54.000 -0.157 0.000 1.006 41 D CB 2.301 42.855 40.800 -0.409 0.000 1.168 41 D HN 0.082 8.346 8.370 -0.176 0.000 0.450 42 A N -2.531 120.213 122.820 -0.126 0.000 2.527 42 A HA 0.423 4.730 4.320 -0.021 0.000 0.293 42 A C -2.130 175.429 177.584 -0.042 0.000 1.117 42 A CA -1.157 50.849 52.037 -0.052 0.000 0.723 42 A CB 2.557 21.547 19.000 -0.018 0.000 1.313 42 A HN 0.200 8.118 8.150 -0.206 0.109 0.411 43 G N -3.449 105.345 108.800 -0.010 0.000 2.692 43 G HA2 0.649 4.606 3.960 -0.005 0.000 0.291 43 G HA3 0.649 4.624 3.960 0.025 0.000 0.291 43 G C -2.917 171.980 174.900 -0.005 0.000 1.423 43 G CA -0.089 45.013 45.100 0.003 0.000 0.843 43 G HN 0.008 8.297 8.290 -0.001 0.000 0.486 44 Q N -1.869 117.919 119.800 -0.019 0.000 2.391 44 Q HA 0.358 4.667 4.340 -0.051 0.000 0.279 44 Q C -2.306 173.611 176.000 -0.138 0.000 1.028 44 Q CA -0.566 55.204 55.803 -0.055 0.000 0.836 44 Q CB 4.860 33.576 28.738 -0.036 0.000 1.414 44 Q HN 0.440 8.633 8.270 -0.001 0.077 0.397 45 I N 1.482 121.936 120.570 -0.193 0.000 2.499 45 I HA 0.525 4.564 4.170 -0.440 -0.133 0.288 45 I C -0.656 175.357 176.117 -0.174 0.000 1.048 45 I CA -0.791 60.298 61.300 -0.351 0.000 1.062 45 I CB 2.871 40.530 38.000 -0.567 0.000 1.238 45 I HN 0.252 8.384 8.210 -0.131 0.000 0.426 46 I N 9.533 130.041 120.570 -0.103 0.000 2.328 46 I HA 0.229 4.385 4.170 -0.022 0.000 0.287 46 I C -1.768 174.352 176.117 0.005 0.000 1.012 46 I CA -0.559 60.736 61.300 -0.007 0.000 1.195 46 I CB 0.367 38.413 38.000 0.077 0.000 1.350 46 I HN 0.917 8.955 8.210 -0.112 0.104 0.464 47 K N 6.475 126.869 120.400 -0.010 0.000 2.482 47 K HA 0.361 4.684 4.320 0.006 0.000 0.257 47 K C -1.224 175.377 176.600 0.002 0.000 0.969 47 K CA -0.581 55.708 56.287 0.002 0.000 0.842 47 K CB 1.398 33.907 32.500 0.014 0.000 1.359 47 K HN 0.121 8.361 8.250 -0.016 0.000 0.441 48 G N 0.877 109.679 108.800 0.005 0.000 2.482 48 G HA2 0.108 4.070 3.960 0.002 0.000 0.184 48 G HA3 0.108 4.066 3.960 -0.005 0.000 0.184 48 G C -0.704 174.203 174.900 0.012 0.000 1.331 48 G CA 0.342 45.444 45.100 0.003 0.000 0.668 48 G HN 0.089 8.385 8.290 0.010 0.000 0.631 49 I N 3.517 124.098 120.570 0.018 0.000 2.420 49 I HA 0.367 4.550 4.170 0.020 0.000 0.282 49 I C -2.141 174.013 176.117 0.061 0.000 1.019 49 I CA -2.790 58.527 61.300 0.029 0.000 1.130 49 I CB 1.879 39.894 38.000 0.024 0.000 1.262 49 I HN -0.207 8.010 8.210 0.013 0.000 0.454 50 P HA 0.240 4.765 4.420 0.174 0.000 0.292 50 P C -1.550 175.846 177.300 0.160 0.000 1.326 50 P CA -0.265 62.921 63.100 0.144 0.000 0.787 50 P CB 0.393 32.183 31.700 0.149 0.000 0.903 51 H N 1.842 120.999 119.070 0.145 0.000 2.567 51 H HA 0.127 4.751 4.556 0.113 0.000 0.267 51 H C -0.838 174.660 175.328 0.285 0.000 1.148 51 H CA -0.953 55.183 56.048 0.146 0.000 1.031 51 H CB 0.646 30.460 29.762 0.087 0.000 1.691 51 H HN 0.343 8.803 8.280 0.300 0.000 0.588 52 W N -3.280 118.109 121.300 0.149 0.000 3.382 52 W HA -0.252 4.467 4.660 0.098 0.000 0.323 52 W C -2.147 174.423 176.519 0.085 0.000 1.237 52 W CA -0.107 57.301 57.345 0.105 0.000 0.652 52 W CB -1.566 27.949 29.460 0.092 0.000 2.310 52 W HN -0.104 8.308 8.180 0.527 0.084 1.304 53 D N -2.978 117.520 120.400 0.163 0.000 2.623 53 D HA 0.221 5.105 4.640 -0.054 -0.276 0.252 53 D C 0.171 176.508 176.300 0.061 0.000 1.294 53 D CA -0.886 53.133 54.000 0.032 0.000 0.824 53 D CB 0.854 41.667 40.800 0.022 0.000 1.070 53 D HN -0.131 8.365 8.370 0.254 0.026 0.487 54 N N 0.183 118.946 118.700 0.105 0.000 2.345 54 N HA -0.223 4.590 4.740 0.121 0.000 0.243 54 N C -1.132 174.570 175.510 0.320 0.000 1.246 54 N CA 1.517 54.671 53.050 0.173 0.000 0.863 54 N CB 0.608 39.224 38.487 0.214 0.000 1.096 54 N HN -0.750 7.720 8.380 0.089 -0.037 0.446 55 Y N 2.263 122.588 120.300 0.042 0.000 2.320 55 Y HA 0.229 4.846 4.550 0.113 0.000 0.334 55 Y C -0.525 175.376 175.900 0.002 0.000 1.055 55 Y CA -1.820 56.316 58.100 0.059 0.000 1.143 55 Y CB 1.273 39.738 38.460 0.008 0.000 1.193 55 Y HN -0.382 8.016 8.280 0.197 0.000 0.477 56 Y N 3.613 123.885 120.300 -0.047 0.000 2.429 56 Y HA 0.391 5.043 4.550 -0.022 -0.115 0.342 56 Y C -1.409 174.419 175.900 -0.120 0.000 1.004 56 Y CA -1.448 56.611 58.100 -0.069 0.000 1.075 56 Y CB 3.801 42.214 38.460 -0.077 0.000 1.214 56 Y HN 1.244 9.525 8.280 0.172 0.102 0.455 57 N N 2.880 121.594 118.700 0.023 0.000 2.500 57 N HA 0.581 5.471 4.740 -0.041 -0.175 0.291 57 N C -2.329 173.174 175.510 -0.011 0.000 1.092 57 N CA -0.294 52.742 53.050 -0.023 0.000 0.890 57 N CB 3.404 41.864 38.487 -0.045 0.000 1.466 57 N HN 0.752 9.037 8.380 0.002 0.096 0.507 58 L N 3.511 124.718 121.223 -0.027 0.000 2.409 58 L HA 0.716 5.038 4.340 -0.030 0.000 0.255 58 L C -1.950 174.867 176.870 -0.088 0.000 1.027 58 L CA -0.856 53.961 54.840 -0.039 0.000 0.834 58 L CB 4.864 46.916 42.059 -0.012 0.000 1.426 58 L HN 0.193 8.396 8.230 -0.044 0.000 0.411 59 I N -1.942 118.557 120.570 -0.118 0.000 2.433 59 I HA 1.051 5.424 4.170 -0.166 -0.302 0.292 59 I C -0.785 175.141 176.117 -0.319 0.000 1.001 59 I CA -2.602 58.575 61.300 -0.205 0.000 1.119 59 I CB 0.684 38.559 38.000 -0.209 0.000 1.289 59 I HN 0.296 8.327 8.210 -0.102 0.117 0.438 60 L N 4.645 125.691 121.223 -0.295 0.000 2.341 60 L HA 0.696 4.925 4.340 -0.329 -0.087 0.254 60 L C -1.230 175.531 176.870 -0.181 0.000 1.040 60 L CA -1.330 53.356 54.840 -0.256 0.000 0.837 60 L CB 3.081 45.068 42.059 -0.120 0.000 1.425 60 L HN 0.382 8.494 8.230 -0.197 0.000 0.414 61 S N 0.059 115.702 115.700 -0.095 0.000 2.508 61 S HA 0.803 5.640 4.470 0.193 -0.251 0.284 61 S C -1.178 173.488 174.600 0.110 0.000 1.192 61 S CA -0.329 57.919 58.200 0.081 0.000 1.070 61 S CB 1.224 64.469 63.200 0.075 0.000 1.004 61 S HN 0.050 8.293 8.310 -0.112 0.000 0.493 62 A N 4.239 127.202 122.820 0.238 0.000 2.547 62 A HA 0.754 5.227 4.320 -0.021 -0.165 0.297 62 A C -2.445 175.204 177.584 0.109 0.000 1.056 62 A CA -0.595 51.463 52.037 0.034 0.000 0.688 62 A CB 3.710 22.506 19.000 -0.339 0.000 1.282 62 A HN 0.634 9.061 8.150 0.462 0.000 0.400 63 K N 1.651 122.048 120.400 -0.005 0.000 2.509 63 K HA 0.612 5.012 4.320 0.134 0.000 0.266 63 K C -0.514 176.056 176.600 -0.051 0.000 0.987 63 K CA -1.735 54.582 56.287 0.050 0.000 0.868 63 K CB 2.159 34.712 32.500 0.088 0.000 1.421 63 K HN 0.578 8.789 8.250 -0.065 0.000 0.444 64 H N -1.125 117.972 119.070 0.044 0.000 2.575 64 H HA 0.176 4.738 4.556 0.009 0.000 0.267 64 H C -0.512 174.838 175.328 0.036 0.000 0.966 64 H CA 1.404 57.470 56.048 0.031 0.000 1.165 64 H CB 1.006 30.794 29.762 0.042 0.000 1.433 64 H HN 0.618 9.065 8.280 0.279 0.000 0.544 65 S N -3.073 112.714 115.700 0.146 0.000 2.537 65 S HA 0.354 4.882 4.470 0.097 0.000 0.271 65 S C -1.381 173.290 174.600 0.118 0.000 1.148 65 S CA -2.949 55.323 58.200 0.121 0.000 0.868 65 S CB 1.834 65.113 63.200 0.131 0.000 1.115 65 S HN -0.766 7.584 8.310 0.145 0.047 0.461 66 P HA -0.094 4.357 4.420 0.051 0.000 0.221 66 P C -0.622 176.742 177.300 0.107 0.000 1.150 66 P CA 1.564 64.728 63.100 0.107 0.000 0.800 66 P CB 0.122 31.902 31.700 0.133 0.000 0.787 67 H N -2.531 116.560 119.070 0.034 0.000 2.536 67 H HA 0.155 4.726 4.556 0.026 0.000 0.276 67 H C -0.318 175.058 175.328 0.080 0.000 1.019 67 H CA -0.254 55.819 56.048 0.043 0.000 1.159 67 H CB 0.047 29.834 29.762 0.042 0.000 1.373 67 H HN 0.174 8.631 8.280 0.343 0.029 0.584 68 E N -1.233 119.076 120.200 0.181 0.000 2.378 68 E HA 0.132 4.661 4.350 0.298 0.000 0.265 68 E C -1.112 175.616 176.600 0.213 0.000 0.932 68 E CA -1.373 55.165 56.400 0.231 0.000 0.795 68 E CB 3.049 32.874 29.700 0.208 0.000 1.296 68 E HN -0.698 7.565 8.360 0.149 0.186 0.438 69 F N 0.283 120.251 119.950 0.030 0.000 2.485 69 F HA -0.116 4.418 4.527 0.012 0.000 0.327 69 F C -0.233 175.572 175.800 0.009 0.000 1.203 69 F CA 0.507 58.514 58.000 0.011 0.000 1.295 69 F CB 1.016 40.014 39.000 -0.004 0.000 1.191 69 F HN -0.021 8.654 8.300 0.624 0.000 0.588 70 S N 1.916 117.709 115.700 0.155 0.000 2.451 70 S HA 0.086 4.760 4.470 0.129 -0.126 0.301 70 S C -1.103 173.577 174.600 0.133 0.000 1.116 70 S CA -0.556 57.720 58.200 0.128 0.000 1.093 70 S CB 1.257 64.514 63.200 0.095 0.000 1.017 70 S HN 0.043 8.413 8.310 0.101 0.000 0.482 71 K N 3.341 123.780 120.400 0.064 0.000 2.280 71 K HA 0.425 4.740 4.320 -0.007 0.000 0.234 71 K C -1.695 174.942 176.600 0.062 0.000 1.028 71 K CA -2.679 53.526 56.287 -0.136 0.000 0.882 71 K CB 2.047 33.971 32.500 -0.960 0.000 1.194 71 K HN 0.247 8.585 8.250 0.146 0.000 0.458 72 F N -1.451 118.321 119.950 -0.296 0.000 2.375 72 F HA 0.566 5.302 4.527 0.023 -0.195 0.333 72 F C 0.188 175.763 175.800 -0.375 0.000 1.104 72 F CA -1.494 56.415 58.000 -0.153 0.000 1.149 72 F CB 1.561 40.529 39.000 -0.055 0.000 1.190 72 F HN 0.295 8.655 8.300 0.100 0.000 0.533 73 Y N -0.066 120.270 120.300 0.059 0.000 2.470 73 Y HA 0.174 4.929 4.550 0.075 -0.160 0.341 73 Y C -1.823 173.943 175.900 -0.223 0.000 1.021 73 Y CA -1.079 56.986 58.100 -0.059 0.000 1.025 73 Y CB 3.702 42.064 38.460 -0.163 0.000 1.266 73 Y HN 0.359 8.682 8.280 0.072 0.000 0.448 74 N N 2.660 121.302 118.700 -0.098 0.000 2.444 74 N HA 0.638 5.500 4.740 -0.127 -0.198 0.262 74 N C -1.291 174.071 175.510 -0.248 0.000 0.974 74 N CA -1.084 51.884 53.050 -0.137 0.000 0.933 74 N CB 2.566 41.019 38.487 -0.057 0.000 1.137 74 N HN 0.486 8.831 8.380 -0.059 0.000 0.498 75 V N 2.004 121.765 119.914 -0.256 0.000 2.680 75 V HA 0.688 4.769 4.120 -0.249 -0.110 0.309 75 V C -2.151 173.868 176.094 -0.124 0.000 1.052 75 V CA -2.646 59.508 62.300 -0.244 0.000 0.908 75 V CB 2.771 34.415 31.823 -0.299 0.000 1.001 75 V HN 0.599 8.666 8.190 -0.205 0.000 0.431 76 V N 4.538 124.393 119.914 -0.098 0.000 2.394 76 V HA 0.397 4.567 4.120 -0.128 -0.127 0.282 76 V C -0.464 175.559 176.094 -0.118 0.000 1.031 76 V CA -1.522 60.702 62.300 -0.127 0.000 0.881 76 V CB 0.364 32.092 31.823 -0.159 0.000 0.982 76 V HN 0.082 8.224 8.190 -0.080 0.000 0.451 77 V N 3.451 123.286 119.914 -0.133 0.000 2.823 77 V HA 0.688 4.854 4.120 -0.067 -0.086 0.312 77 V C -2.497 173.508 176.094 -0.149 0.000 1.072 77 V CA -2.975 59.267 62.300 -0.097 0.000 0.937 77 V CB 3.490 35.285 31.823 -0.046 0.000 1.013 77 V HN 1.143 9.144 8.190 -0.125 0.114 0.430 78 L N 3.966 125.124 121.223 -0.107 0.000 2.356 78 L HA 0.587 5.023 4.340 0.161 0.000 0.277 78 L C -2.393 174.420 176.870 -0.094 0.000 0.996 78 L CA -1.856 52.997 54.840 0.021 0.000 0.822 78 L CB 3.627 45.775 42.059 0.147 0.000 1.256 78 L HN 0.818 8.875 8.230 -0.099 0.114 0.413 79 E N 6.721 126.870 120.200 -0.086 0.000 2.227 79 E HA 0.183 4.296 4.350 -0.395 0.000 0.282 79 E C -1.577 174.883 176.600 -0.234 0.000 1.015 79 E CA -0.724 55.500 56.400 -0.295 0.000 0.823 79 E CB 1.875 31.309 29.700 -0.443 0.000 1.081 79 E HN 0.277 8.684 8.360 0.079 0.000 0.396 80 K N 5.531 125.768 120.400 -0.272 0.000 2.397 80 K HA 0.573 5.035 4.320 -0.124 -0.216 0.253 80 K C -1.103 175.404 176.600 -0.156 0.000 0.932 80 K CA -1.720 54.465 56.287 -0.170 0.000 0.795 80 K CB 3.278 35.704 32.500 -0.123 0.000 1.159 80 K HN -0.029 8.017 8.250 -0.341 0.000 0.424 81 A N 6.825 129.610 122.820 -0.058 0.000 1.943 81 A HA 0.052 4.409 4.320 0.062 0.000 0.213 81 A C 0.907 178.515 177.584 0.040 0.000 1.181 81 A CA 2.203 54.276 52.037 0.061 0.000 0.653 81 A CB 0.105 19.245 19.000 0.234 0.000 0.833 81 A HN 0.565 8.692 8.150 -0.038 0.000 0.451 82 S N -1.564 114.138 115.700 0.002 0.000 2.370 82 S HA -0.278 4.197 4.470 0.009 0.000 0.226 82 S C 0.686 175.283 174.600 -0.005 0.000 1.033 82 S CA 3.149 61.347 58.200 -0.004 0.000 1.011 82 S CB -0.128 63.058 63.200 -0.024 0.000 0.852 82 S HN 0.359 8.660 8.310 -0.016 0.000 0.457 83 D N -1.405 118.982 120.400 -0.022 0.000 2.348 83 D HA 0.045 4.680 4.640 -0.008 0.000 0.211 83 D C -1.366 174.922 176.300 -0.019 0.000 0.998 83 D CA 0.053 54.040 54.000 -0.022 0.000 0.873 83 D CB 0.229 41.007 40.800 -0.037 0.000 0.925 83 D HN 0.121 8.468 8.370 -0.038 0.000 0.524 84 N N -2.463 116.226 118.700 -0.019 0.000 2.756 84 N HA -0.328 4.424 4.740 0.019 0.000 0.248 84 N C -1.228 174.257 175.510 -0.041 0.000 1.062 84 N CA 1.239 54.287 53.050 -0.003 0.000 0.696 84 N CB -0.942 37.560 38.487 0.026 0.000 0.946 84 N HN -0.575 7.604 8.380 -0.018 0.190 0.548 85 S N -5.567 110.060 115.700 -0.122 0.000 2.714 85 S HA 0.229 4.606 4.470 -0.155 0.000 0.280 85 S C -2.334 172.018 174.600 -0.414 0.000 1.200 85 S CA -0.673 57.407 58.200 -0.200 0.000 0.900 85 S CB 1.488 64.620 63.200 -0.114 0.000 1.235 85 S HN -0.245 7.980 8.310 -0.143 0.000 0.512 86 L N -0.756 120.006 121.223 -0.769 0.000 2.335 86 L HA 0.283 4.201 4.340 -0.704 0.000 0.268 86 L C -0.301 175.692 176.870 -1.461 0.000 1.016 86 L CA -1.736 52.440 54.840 -1.108 0.000 0.805 86 L CB 1.969 43.324 42.059 -1.173 0.000 1.311 86 L HN 0.111 7.871 8.230 -0.783 0.000 0.456 87 K N -0.894 118.995 120.400 -0.851 0.000 2.523 87 K HA 0.298 4.663 4.320 -0.124 -0.119 0.257 87 K C -2.325 174.281 176.600 0.009 0.000 0.932 87 K CA -1.136 54.978 56.287 -0.287 0.000 0.812 87 K CB 4.460 36.882 32.500 -0.130 0.000 1.326 87 K HN 0.293 8.165 8.250 -0.631 0.000 0.433 88 L N 4.791 126.166 121.223 0.253 0.000 2.265 88 L HA 0.258 4.690 4.340 0.152 0.000 0.289 88 L C -0.810 176.140 176.870 0.133 0.000 1.033 88 L CA -0.676 54.290 54.840 0.210 0.000 0.814 88 L CB -0.041 42.190 42.059 0.287 0.000 1.203 88 L HN 0.201 8.989 8.230 0.374 -0.333 0.423 89 V N 7.367 127.315 119.914 0.057 0.000 2.283 89 V HA -0.238 3.912 4.120 0.050 0.000 0.243 89 V C 0.201 176.351 176.094 0.092 0.000 1.039 89 V CA 2.635 64.954 62.300 0.033 0.000 1.016 89 V CB 0.605 32.378 31.823 -0.082 0.000 0.650 89 V HN 0.849 8.957 8.190 0.015 0.091 0.449 90 A N -5.278 117.605 122.820 0.104 0.000 2.608 90 A HA 0.140 4.625 4.320 0.275 0.000 0.292 90 A C -3.014 174.639 177.584 0.116 0.000 1.066 90 A CA -0.287 51.846 52.037 0.160 0.000 0.676 90 A CB 2.239 21.296 19.000 0.095 0.000 1.277 90 A HN -0.641 7.545 8.150 0.060 0.000 0.413 91 F N 1.123 120.984 119.950 -0.149 0.000 2.477 91 F HA 0.265 4.697 4.527 -0.159 0.000 0.335 91 F C -2.240 173.446 175.800 -0.190 0.000 1.130 91 F CA -1.041 56.760 58.000 -0.331 0.000 0.948 91 F CB 3.344 41.763 39.000 -0.969 0.000 1.154 91 F HN -0.008 8.373 8.300 0.134 0.000 0.439 92 V N 6.015 125.866 119.914 -0.105 0.000 2.709 92 V HA 0.513 4.748 4.120 0.191 0.000 0.308 92 V C -2.508 173.652 176.094 0.111 0.000 1.062 92 V CA -4.691 57.650 62.300 0.069 0.000 0.901 92 V CB 3.326 35.151 31.823 0.003 0.000 1.003 92 V HN 0.276 8.182 8.190 -0.474 0.000 0.425 93 P HA 0.160 4.893 4.420 0.522 0.000 0.285 93 P C -1.895 175.429 177.300 0.040 0.000 1.259 93 P CA -0.712 62.553 63.100 0.276 0.000 0.794 93 P CB 1.003 32.803 31.700 0.166 0.000 0.940 94 L N 3.022 124.280 121.223 0.059 0.000 3.034 94 L HA 0.215 4.572 4.340 0.028 0.000 0.245 94 L C -1.712 175.246 176.870 0.147 0.000 1.295 94 L CA -0.326 54.560 54.840 0.077 0.000 1.068 94 L CB 0.016 42.159 42.059 0.140 0.000 1.426 94 L HN 0.327 8.451 8.230 -0.033 0.086 0.531 95 F N 0.000 119.871 119.950 -0.132 0.000 2.286 95 F HA 0.000 4.470 4.527 -0.095 0.000 0.279 95 F CA 0.000 57.935 58.000 -0.108 0.000 1.383 95 F CB 0.000 38.917 39.000 -0.139 0.000 1.145 95 F HN 0.000 8.108 8.300 -0.196 0.075 0.574