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 1klc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALDTNYcFSS TEKNccVRQL YIDFRKDLGW KWIHEPKGYH ANFcLGPcPY DATA SEQUENCE IWSLDTQYSK VLALYNQHNP GASAAPCcVP QALEPLPIVY YVGRKPKVEQ DATA SEQUENCE LSNMIVRScK cS 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 4.116 4.320 -0.341 0.000 0.244 1 A C 0.000 177.378 177.584 -0.343 0.000 1.274 1 A CA 0.000 51.787 52.037 -0.417 0.000 0.836 1 A CB 0.000 18.836 19.000 -0.274 0.000 0.831 2 L N 5.273 126.324 121.223 -0.286 0.000 2.657 2 L HA 0.349 4.712 4.340 0.038 0.000 0.239 2 L C -1.165 175.675 176.870 -0.050 0.000 1.215 2 L CA -1.036 53.739 54.840 -0.108 0.000 1.161 2 L CB -1.438 40.534 42.059 -0.145 0.000 1.436 2 L HN 0.347 8.387 8.230 -0.316 0.000 0.414 3 D N -0.827 119.559 120.400 -0.024 0.000 2.689 3 D HA 0.246 4.838 4.640 -0.080 0.000 0.255 3 D C 0.025 176.251 176.300 -0.124 0.000 1.113 3 D CA -1.658 52.300 54.000 -0.070 0.000 1.115 3 D CB 2.447 43.204 40.800 -0.073 0.000 1.334 3 D HN -0.649 7.687 8.370 0.028 0.050 0.621 4 T N -5.546 108.861 114.554 -0.246 0.000 3.194 4 T HA -0.143 3.778 4.350 -0.715 0.000 0.251 4 T C -0.095 174.357 174.700 -0.414 0.000 1.132 4 T CA 1.035 62.783 62.100 -0.587 0.000 1.028 4 T CB -0.486 67.943 68.868 -0.733 0.000 0.976 4 T HN 0.149 8.269 8.240 -0.200 0.000 0.535 5 N N 0.746 119.366 118.700 -0.132 0.000 2.499 5 N HA -0.006 4.741 4.740 0.011 0.000 0.182 5 N C 0.171 175.736 175.510 0.090 0.000 1.034 5 N CA 1.404 54.454 53.050 -0.000 0.000 0.882 5 N CB 0.978 39.473 38.487 0.014 0.000 1.125 5 N HN -0.336 8.100 8.380 -0.096 -0.113 0.436 6 Y N -0.123 120.167 120.300 -0.016 0.000 2.490 6 Y HA -0.028 4.544 4.550 0.037 0.000 0.285 6 Y C 0.663 176.607 175.900 0.073 0.000 1.117 6 Y CA 2.674 60.788 58.100 0.024 0.000 1.262 6 Y CB 0.902 39.357 38.460 -0.009 0.000 1.043 6 Y HN -0.690 7.865 8.280 0.167 -0.175 0.553 7 c N -2.160 116.430 118.600 -0.017 0.000 2.533 7 c HA 0.022 4.490 4.570 -0.170 0.000 0.272 7 c C 0.111 174.331 174.090 0.216 0.000 1.371 7 c CA 0.564 56.891 56.329 -0.002 0.000 1.758 7 c CB -1.036 41.523 42.510 0.081 0.000 1.972 7 c HN -0.830 7.402 8.230 0.055 0.031 0.522 8 F N -1.946 117.964 119.950 -0.066 0.000 2.777 8 F HA 0.113 4.624 4.527 -0.026 0.000 0.291 8 F C 0.208 175.971 175.800 -0.062 0.000 1.187 8 F CA -1.269 56.708 58.000 -0.038 0.000 1.406 8 F CB -1.907 37.091 39.000 -0.004 0.000 0.982 8 F HN 0.155 8.545 8.300 0.201 0.030 0.509 9 S N -0.803 114.923 115.700 0.042 0.000 3.248 9 S HA 0.156 4.628 4.470 0.003 0.000 0.173 9 S C 0.048 174.606 174.600 -0.071 0.000 0.749 9 S CA -0.270 57.913 58.200 -0.029 0.000 0.898 9 S CB 1.079 64.240 63.200 -0.064 0.000 1.027 9 S HN -0.255 7.934 8.310 -0.013 0.114 0.781 10 S N 1.027 116.649 115.700 -0.130 0.000 2.477 10 S HA 0.128 4.560 4.470 -0.063 0.000 0.261 10 S C -0.911 173.633 174.600 -0.094 0.000 1.197 10 S CA 0.263 58.404 58.200 -0.098 0.000 1.015 10 S CB 0.732 63.876 63.200 -0.094 0.000 1.077 10 S HN 0.029 8.212 8.310 -0.212 0.000 0.505 11 T N 0.696 115.209 114.554 -0.068 0.000 2.902 11 T HA 0.137 4.462 4.350 -0.042 0.000 0.283 11 T C -0.592 174.081 174.700 -0.044 0.000 1.009 11 T CA -0.214 61.858 62.100 -0.047 0.000 1.051 11 T CB 0.704 69.553 68.868 -0.031 0.000 0.999 11 T HN -0.012 8.194 8.240 -0.056 0.000 0.474 12 E N 2.905 123.090 120.200 -0.025 0.000 2.433 12 E HA 0.160 4.508 4.350 -0.003 0.000 0.278 12 E C -1.556 175.039 176.600 -0.009 0.000 0.976 12 E CA -1.243 55.156 56.400 -0.003 0.000 0.793 12 E CB 3.046 32.769 29.700 0.037 0.000 1.311 12 E HN -0.150 8.199 8.360 -0.017 0.000 0.460 13 K N -1.845 118.540 120.400 -0.025 0.000 2.631 13 K HA 0.019 4.321 4.320 -0.029 0.000 0.200 13 K C 0.535 177.101 176.600 -0.056 0.000 1.481 13 K CA 0.342 56.605 56.287 -0.041 0.000 1.087 13 K CB 1.468 33.936 32.500 -0.052 0.000 1.502 13 K HN 0.166 8.396 8.250 -0.032 0.000 0.560 14 N N 2.223 120.867 118.700 -0.093 0.000 2.216 14 N HA -0.198 4.492 4.740 -0.131 -0.029 0.258 14 N C -0.088 175.414 175.510 -0.013 0.000 1.262 14 N CA 1.628 54.600 53.050 -0.131 0.000 0.907 14 N CB 0.056 38.327 38.487 -0.360 0.000 0.977 14 N HN -0.381 7.932 8.380 -0.112 0.000 0.436 15 c N 3.109 121.754 118.600 0.074 0.000 2.612 15 c HA 0.022 4.762 4.570 0.066 -0.130 0.403 15 c C -0.574 173.661 174.090 0.242 0.000 1.056 15 c CA -0.141 56.293 56.329 0.174 0.000 1.256 15 c CB -2.921 39.764 42.510 0.291 0.000 1.741 15 c HN -0.033 8.194 8.230 -0.005 0.000 0.542 16 c N 9.733 128.399 118.600 0.110 0.000 2.364 16 c HA 0.376 5.061 4.570 0.192 0.000 0.324 16 c C -1.278 172.799 174.090 -0.023 0.000 1.234 16 c CA -1.032 55.367 56.329 0.117 0.000 1.417 16 c CB 2.344 44.934 42.510 0.134 0.000 2.101 16 c HN 0.267 8.489 8.230 0.024 0.023 0.466 17 V N 8.871 128.768 119.914 -0.028 0.000 2.540 17 V HA 0.113 4.318 4.120 -0.204 -0.207 0.297 17 V C -0.993 175.108 176.094 0.012 0.000 1.024 17 V CA 0.819 63.061 62.300 -0.097 0.000 1.105 17 V CB 0.934 32.697 31.823 -0.100 0.000 0.938 17 V HN 0.003 8.202 8.190 0.015 0.000 0.482 18 R N 6.404 126.902 120.500 -0.003 0.000 2.828 18 R HA 0.351 4.977 4.340 0.476 0.000 0.264 18 R C -1.434 175.331 176.300 0.774 0.000 1.022 18 R CA -2.219 54.118 56.100 0.394 0.000 1.021 18 R CB 3.653 34.126 30.300 0.289 0.000 1.163 18 R HN -0.070 7.973 8.270 -0.378 0.000 0.494 19 Q N 0.832 121.038 119.800 0.677 0.000 2.337 19 Q HA -0.070 4.975 4.340 0.803 -0.224 0.270 19 Q C -0.612 175.536 176.000 0.247 0.000 1.002 19 Q CA 1.138 57.233 55.803 0.487 0.000 0.888 19 Q CB 0.705 29.461 28.738 0.030 0.000 1.222 19 Q HN 0.290 8.828 8.270 0.446 0.000 0.400 20 L N 3.580 124.850 121.223 0.079 0.000 2.980 20 L HA 0.166 4.272 4.340 -0.390 0.000 0.314 20 L C -2.337 174.344 176.870 -0.315 0.000 1.303 20 L CA -0.810 53.852 54.840 -0.298 0.000 0.785 20 L CB 0.433 42.158 42.059 -0.556 0.000 1.190 20 L HN 0.040 8.374 8.230 0.173 0.000 0.567 21 Y N 2.330 122.420 120.300 -0.351 0.000 2.895 21 Y HA -0.132 4.245 4.550 -0.658 -0.221 0.334 21 Y C -0.745 174.849 175.900 -0.509 0.000 1.261 21 Y CA 1.173 58.969 58.100 -0.508 0.000 1.560 21 Y CB -0.023 38.164 38.460 -0.455 0.000 1.253 21 Y HN -0.505 7.760 8.280 -0.026 0.000 0.582 22 I N 8.118 127.983 120.570 -1.175 0.000 2.410 22 I HA 0.075 4.028 4.170 -0.362 0.000 0.286 22 I C -1.526 174.178 176.117 -0.688 0.000 1.009 22 I CA -1.176 59.696 61.300 -0.714 0.000 1.111 22 I CB 2.002 39.578 38.000 -0.707 0.000 1.262 22 I HN 0.169 7.252 8.210 -1.877 0.000 0.443 23 D N 8.213 128.536 120.400 -0.128 0.000 2.435 23 D HA 0.048 4.851 4.640 0.126 -0.087 0.230 23 D C 1.488 177.775 176.300 -0.023 0.000 1.215 23 D CA -1.249 52.801 54.000 0.083 0.000 0.947 23 D CB 0.082 41.012 40.800 0.216 0.000 1.048 23 D HN -0.229 8.296 8.370 -0.018 -0.166 0.512 24 F N 6.176 126.081 119.950 -0.075 0.000 2.083 24 F HA -0.675 3.688 4.527 -0.273 0.000 0.280 24 F C 1.377 177.161 175.800 -0.026 0.000 1.078 24 F CA 4.246 62.183 58.000 -0.105 0.000 1.335 24 F CB -0.216 38.769 39.000 -0.024 0.000 0.935 24 F HN -0.490 7.624 8.300 -0.310 0.000 0.498 25 R N -3.498 117.145 120.500 0.238 0.000 2.112 25 R HA -0.212 4.184 4.340 0.213 0.072 0.216 25 R C 2.572 178.933 176.300 0.102 0.000 1.080 25 R CA 2.199 58.403 56.100 0.175 0.000 0.996 25 R CB 0.067 30.459 30.300 0.154 0.000 0.902 25 R HN -0.367 8.217 8.270 0.257 -0.160 0.449 26 K N -1.014 119.430 120.400 0.074 0.000 2.002 26 K HA -0.250 4.095 4.320 0.042 0.000 0.209 26 K C 1.179 177.784 176.600 0.009 0.000 1.048 26 K CA 2.848 59.158 56.287 0.039 0.000 0.930 26 K CB -0.122 32.397 32.500 0.033 0.000 0.714 26 K HN -0.531 8.026 8.250 0.093 -0.251 0.438 27 D N -2.810 117.572 120.400 -0.030 0.000 2.320 27 D HA -0.075 4.534 4.640 -0.052 0.000 0.228 27 D C 1.539 177.796 176.300 -0.071 0.000 0.978 27 D CA 2.443 56.399 54.000 -0.074 0.000 0.905 27 D CB 0.947 41.658 40.800 -0.148 0.000 1.051 27 D HN -0.416 7.932 8.370 -0.037 0.000 0.471 28 L N -3.357 117.789 121.223 -0.129 0.000 2.446 28 L HA 0.183 4.493 4.340 -0.049 0.000 0.219 28 L C 1.215 178.171 176.870 0.143 0.000 1.116 28 L CA 0.179 54.954 54.840 -0.110 0.000 0.844 28 L CB 0.944 42.628 42.059 -0.625 0.000 0.970 28 L HN -0.462 7.659 8.230 -0.182 0.000 0.457 29 G N -2.173 106.718 108.800 0.153 0.000 2.180 29 G HA2 -0.341 3.810 3.960 0.182 0.000 0.263 29 G HA3 -0.341 3.736 3.960 0.196 0.000 0.263 29 G C 0.343 175.477 174.900 0.389 0.000 0.989 29 G CA 0.627 45.863 45.100 0.226 0.000 0.692 29 G HN -0.387 7.781 8.290 0.084 0.172 0.526 30 W N -0.795 120.631 121.300 0.210 0.000 2.493 30 W HA -0.247 4.602 4.660 0.315 0.000 0.337 30 W C -0.226 176.381 176.519 0.146 0.000 1.234 30 W CA 0.194 57.693 57.345 0.256 0.000 1.286 30 W CB -0.644 29.012 29.460 0.328 0.000 1.188 30 W HN -0.371 8.024 8.180 0.480 0.072 0.564 31 K N 3.174 123.773 120.400 0.331 0.000 2.360 31 K HA 0.143 4.564 4.320 0.168 0.000 0.196 31 K C 0.214 176.914 176.600 0.166 0.000 1.049 31 K CA 0.553 56.959 56.287 0.198 0.000 1.049 31 K CB 0.608 33.209 32.500 0.168 0.000 0.881 31 K HN 0.183 8.648 8.250 0.358 0.000 0.542 32 W N -2.654 118.637 121.300 -0.015 0.000 3.256 32 W HA 0.043 4.703 4.660 0.001 0.000 0.269 32 W C -2.205 174.311 176.519 -0.005 0.000 1.310 32 W CA -0.771 56.537 57.345 -0.063 0.000 1.673 32 W CB -0.042 29.273 29.460 -0.241 0.000 1.115 32 W HN -0.454 7.958 8.180 0.386 0.000 0.686 33 I N -0.616 119.516 120.570 -0.730 0.000 2.465 33 I HA -0.105 3.682 4.170 -0.638 0.000 0.291 33 I C -1.964 173.952 176.117 -0.335 0.000 1.014 33 I CA -1.254 59.552 61.300 -0.823 0.000 1.093 33 I CB 2.168 39.291 38.000 -1.461 0.000 1.267 33 I HN -0.801 7.062 8.210 -0.467 0.067 0.431 34 H N 7.685 126.610 119.070 -0.242 0.000 2.361 34 H HA 0.048 4.568 4.556 -0.061 0.000 0.308 34 H C -0.655 174.594 175.328 -0.132 0.000 1.053 34 H CA 0.921 56.913 56.048 -0.095 0.000 1.377 34 H CB 2.547 32.343 29.762 0.056 0.000 1.434 34 H HN 0.449 8.698 8.280 -0.051 0.000 0.548 35 E N -2.740 117.204 120.200 -0.426 0.000 2.343 35 E HA 0.541 4.659 4.350 -0.387 0.000 0.270 35 E C -2.791 173.648 176.600 -0.268 0.000 0.895 35 E CA -3.558 52.606 56.400 -0.393 0.000 0.767 35 E CB 3.673 33.181 29.700 -0.320 0.000 1.248 35 E HN -0.572 7.667 8.360 -0.202 0.000 0.440 36 P HA 0.150 4.530 4.420 -0.067 0.000 0.277 36 P C -0.912 176.461 177.300 0.121 0.000 1.271 36 P CA -0.911 62.200 63.100 0.019 0.000 0.795 36 P CB 1.287 33.078 31.700 0.151 0.000 1.101 37 K N -3.266 117.217 120.400 0.139 0.000 2.103 37 K HA -0.264 4.140 4.320 0.139 0.000 0.207 37 K C 0.869 177.720 176.600 0.419 0.000 1.048 37 K CA 2.856 59.271 56.287 0.214 0.000 0.930 37 K CB 0.519 33.112 32.500 0.156 0.000 0.716 37 K HN 0.124 8.431 8.250 0.095 0.000 0.444 38 G N -6.924 102.106 108.800 0.382 0.000 2.677 38 G HA2 0.243 4.138 3.960 -0.241 0.000 0.283 38 G HA3 0.243 4.105 3.960 -0.246 -0.050 0.283 38 G C -2.475 172.361 174.900 -0.106 0.000 1.221 38 G CA -0.490 44.584 45.100 -0.042 0.000 0.851 38 G HN -0.750 7.737 8.290 0.352 0.014 0.504 39 Y N -6.691 112.910 120.300 -1.165 0.000 2.972 39 Y HA 0.172 4.596 4.550 -0.209 0.000 0.387 39 Y C -2.843 172.598 175.900 -0.765 0.000 1.212 39 Y CA -1.474 56.270 58.100 -0.592 0.000 1.147 39 Y CB 0.481 38.788 38.460 -0.255 0.000 1.561 39 Y HN -0.484 6.534 8.280 -2.104 0.000 0.454 40 H N 0.288 119.129 119.070 -0.382 0.000 2.982 40 H HA 0.173 4.533 4.556 -0.327 0.000 0.261 40 H C -0.140 174.887 175.328 -0.502 0.000 1.603 40 H CA -1.251 54.601 56.048 -0.326 0.000 1.398 40 H CB -2.024 27.756 29.762 0.029 0.000 1.693 40 H HN 0.420 8.911 8.280 0.352 0.000 0.535 41 A N 2.618 124.802 122.820 -1.060 0.000 2.015 41 A HA -0.195 4.072 4.320 -0.088 0.000 0.219 41 A C -1.010 176.510 177.584 -0.107 0.000 1.163 41 A CA 1.137 52.815 52.037 -0.598 0.000 0.646 41 A CB 0.669 19.223 19.000 -0.743 0.000 0.806 41 A HN -0.552 6.705 8.150 -1.442 0.028 0.448 42 N N -5.512 113.159 118.700 -0.048 0.000 6.352 42 N HA -0.326 4.827 4.740 0.333 -0.213 0.401 42 N C -0.941 174.782 175.510 0.356 0.000 0.961 42 N CA 1.935 55.111 53.050 0.211 0.000 1.984 42 N CB -0.083 38.494 38.487 0.149 0.000 0.720 42 N HN -0.352 7.833 8.380 -0.155 0.102 0.534 43 F N -6.673 113.290 119.950 0.020 0.000 3.548 43 F HA 0.326 4.862 4.527 0.015 0.000 0.326 43 F C -2.628 173.193 175.800 0.036 0.000 1.036 43 F CA -1.149 56.862 58.000 0.019 0.000 0.820 43 F CB 0.465 39.471 39.000 0.010 0.000 1.590 43 F HN -0.205 8.409 8.300 0.525 0.000 0.460 44 c N -0.580 117.748 118.600 -0.453 0.000 2.712 44 c HA 0.485 4.734 4.570 -0.536 0.000 0.308 44 c C -1.354 172.398 174.090 -0.563 0.000 1.201 44 c CA -1.184 54.848 56.329 -0.495 0.000 1.554 44 c CB 2.715 45.131 42.510 -0.157 0.000 2.117 44 c HN 0.049 8.203 8.230 -0.126 0.000 0.480 45 L N 1.602 122.560 121.223 -0.442 0.000 2.424 45 L HA 0.242 4.489 4.340 -0.155 0.000 0.258 45 L C -0.952 175.853 176.870 -0.109 0.000 0.995 45 L CA -0.821 53.874 54.840 -0.242 0.000 0.821 45 L CB 4.485 46.395 42.059 -0.248 0.000 1.383 45 L HN -0.114 7.893 8.230 -0.372 0.000 0.410 46 G N -1.303 107.466 108.800 -0.051 0.000 2.722 46 G HA2 -0.281 3.664 3.960 -0.025 0.000 0.686 46 G HA3 -0.281 4.071 3.960 -0.046 -0.419 0.686 46 G C -2.657 172.230 174.900 -0.022 0.000 1.282 46 G CA -1.058 44.021 45.100 -0.035 0.000 0.817 46 G HN 0.100 8.370 8.290 -0.033 0.000 0.605 47 P HA 0.404 4.832 4.420 0.014 0.000 0.318 47 P C -1.554 175.721 177.300 -0.042 0.000 1.309 47 P CA -1.232 61.859 63.100 -0.014 0.000 0.736 47 P CB 1.154 32.845 31.700 -0.014 0.000 1.440 48 c N -7.864 110.706 118.600 -0.050 0.000 3.173 48 c HA 0.515 4.914 4.570 -0.285 0.000 0.310 48 c C -1.974 172.002 174.090 -0.190 0.000 1.306 48 c CA -3.137 53.123 56.329 -0.114 0.000 1.426 48 c CB 1.334 43.941 42.510 0.163 0.000 1.800 48 c HN -0.075 8.139 8.230 -0.028 0.000 0.470 49 P HA 0.097 4.140 4.420 -0.629 0.000 0.333 49 P C -0.441 176.659 177.300 -0.332 0.000 1.343 49 P CA -0.352 62.408 63.100 -0.567 0.000 0.761 49 P CB 1.127 32.384 31.700 -0.738 0.000 1.701 50 Y N -3.768 116.556 120.300 0.040 0.000 2.205 50 Y HA -0.023 4.556 4.550 0.048 0.000 0.292 50 Y C 1.404 177.371 175.900 0.111 0.000 1.119 50 Y CA 1.410 59.548 58.100 0.064 0.000 1.117 50 Y CB -0.782 37.708 38.460 0.050 0.000 1.037 50 Y HN -0.194 7.151 8.280 -1.558 0.000 0.510 51 I N -5.916 114.813 120.570 0.265 0.000 3.620 51 I HA -0.028 4.249 4.170 0.179 0.000 0.305 51 I C -0.057 176.226 176.117 0.277 0.000 1.243 51 I CA -0.194 61.241 61.300 0.224 0.000 1.196 51 I CB -1.161 36.962 38.000 0.205 0.000 1.004 51 I HN -0.588 7.772 8.210 0.251 0.000 0.487 52 W N 2.258 123.528 121.300 -0.051 0.000 1.438 52 W HA -0.063 4.550 4.660 -0.077 0.000 0.455 52 W C -1.047 175.445 176.519 -0.046 0.000 0.656 52 W CA -1.033 56.272 57.345 -0.067 0.000 2.049 52 W CB -1.251 28.157 29.460 -0.086 0.000 1.683 52 W HN -0.497 7.761 8.180 0.332 0.121 0.228 53 S N -0.719 114.925 115.700 -0.093 0.000 3.275 53 S HA -0.417 3.998 4.470 -0.091 0.000 0.385 53 S C -1.064 173.524 174.600 -0.021 0.000 0.887 53 S CA 0.307 58.440 58.200 -0.112 0.000 1.346 53 S CB -0.915 62.145 63.200 -0.233 0.000 0.955 53 S HN -0.049 8.155 8.310 -0.085 0.055 0.587 54 L N 1.284 122.521 121.223 0.024 0.000 2.367 54 L HA -0.063 4.308 4.340 0.051 0.000 0.275 54 L C 0.030 176.915 176.870 0.024 0.000 1.129 54 L CA 0.482 55.346 54.840 0.040 0.000 0.839 54 L CB 0.443 42.534 42.059 0.053 0.000 1.133 54 L HN -0.214 8.033 8.230 0.030 0.000 0.453 55 D N 4.969 125.387 120.400 0.030 0.000 2.232 55 D HA 0.037 4.686 4.640 0.014 0.000 0.220 55 D C 0.427 176.752 176.300 0.042 0.000 0.982 55 D CA 1.667 55.684 54.000 0.029 0.000 0.892 55 D CB 0.970 41.790 40.800 0.034 0.000 1.040 55 D HN 0.723 9.117 8.370 0.039 0.000 0.463 56 T N -1.957 112.636 114.554 0.065 0.000 2.881 56 T HA 0.187 4.575 4.350 0.062 0.000 0.278 56 T C 1.107 175.856 174.700 0.081 0.000 0.982 56 T CA -1.448 60.701 62.100 0.082 0.000 0.989 56 T CB 2.457 71.400 68.868 0.124 0.000 1.058 56 T HN -0.495 7.790 8.240 0.075 0.000 0.529 57 Q N 2.185 122.036 119.800 0.085 0.000 2.167 57 Q HA -0.191 4.180 4.340 0.051 0.000 0.202 57 Q C 1.136 177.190 176.000 0.090 0.000 0.970 57 Q CA 3.322 59.169 55.803 0.073 0.000 0.855 57 Q CB -0.220 28.558 28.738 0.067 0.000 0.911 57 Q HN 0.630 8.950 8.270 0.084 0.000 0.438 58 Y N -1.547 118.766 120.300 0.021 0.000 2.639 58 Y HA -0.227 4.332 4.550 0.015 0.000 0.297 58 Y C 0.661 176.585 175.900 0.040 0.000 1.151 58 Y CA 1.195 59.307 58.100 0.019 0.000 1.335 58 Y CB -0.368 38.094 38.460 0.003 0.000 0.994 58 Y HN -0.516 7.897 8.280 0.244 0.013 0.548 59 S N -0.929 114.690 115.700 -0.134 0.000 2.414 59 S HA -0.223 4.051 4.470 -0.325 0.000 0.227 59 S C 1.180 175.708 174.600 -0.119 0.000 1.022 59 S CA 3.422 61.519 58.200 -0.172 0.000 0.958 59 S CB 0.208 63.406 63.200 -0.003 0.000 0.797 59 S HN -0.230 7.891 8.310 0.033 0.209 0.493 60 K N 1.173 121.544 120.400 -0.049 0.000 2.166 60 K HA -0.039 4.335 4.320 0.090 0.000 0.201 60 K C 1.825 178.430 176.600 0.008 0.000 1.052 60 K CA 2.532 58.837 56.287 0.030 0.000 0.969 60 K CB -0.212 32.317 32.500 0.049 0.000 0.761 60 K HN -0.654 7.473 8.250 -0.035 0.102 0.459 61 V N 0.991 120.872 119.914 -0.054 0.000 2.229 61 V HA -0.364 3.754 4.120 -0.003 0.000 0.243 61 V C 1.902 177.975 176.094 -0.035 0.000 1.042 61 V CA 3.208 65.488 62.300 -0.032 0.000 1.000 61 V CB -0.469 31.350 31.823 -0.007 0.000 0.637 61 V HN -0.615 7.530 8.190 -0.074 0.000 0.446 62 L N -0.520 120.562 121.223 -0.236 0.000 2.042 62 L HA -0.374 4.011 4.340 0.075 0.000 0.210 62 L C 1.216 178.107 176.870 0.035 0.000 1.076 62 L CA 3.353 58.102 54.840 -0.152 0.000 0.749 62 L CB -0.555 41.127 42.059 -0.628 0.000 0.893 62 L HN -0.634 7.306 8.230 -0.485 0.000 0.432 63 A N -2.061 120.753 122.820 -0.011 0.000 1.958 63 A HA -0.337 4.024 4.320 0.069 0.000 0.221 63 A C 2.193 179.969 177.584 0.319 0.000 1.178 63 A CA 2.822 54.938 52.037 0.131 0.000 0.642 63 A CB -0.709 18.395 19.000 0.173 0.000 0.816 63 A HN -0.443 7.622 8.150 -0.132 0.006 0.453 64 L N -3.678 117.741 121.223 0.328 0.000 2.298 64 L HA -0.186 4.506 4.340 0.586 0.000 0.209 64 L C 1.476 178.565 176.870 0.365 0.000 1.084 64 L CA 1.873 56.958 54.840 0.409 0.000 0.816 64 L CB 0.128 42.291 42.059 0.173 0.000 0.967 64 L HN -0.491 7.739 8.230 0.212 0.127 0.460 65 Y N 0.694 121.061 120.300 0.113 0.000 2.241 65 Y HA -0.530 4.043 4.550 0.039 0.000 0.286 65 Y C 1.514 177.480 175.900 0.111 0.000 1.166 65 Y CA 3.841 61.986 58.100 0.074 0.000 1.203 65 Y CB 0.042 38.528 38.460 0.043 0.000 0.977 65 Y HN 0.032 8.378 8.280 0.291 0.108 0.529 66 N N -3.093 115.700 118.700 0.155 0.000 2.349 66 N HA -0.090 4.611 4.740 -0.064 0.000 0.180 66 N C 1.461 176.990 175.510 0.032 0.000 1.024 66 N CA 1.965 55.045 53.050 0.051 0.000 0.869 66 N CB 0.810 39.368 38.487 0.118 0.000 1.022 66 N HN -0.449 8.066 8.380 0.259 0.020 0.433 67 Q N -2.227 117.636 119.800 0.105 0.000 2.443 67 Q HA -0.200 4.140 4.340 -0.001 0.000 0.213 67 Q C 1.163 177.136 176.000 -0.044 0.000 0.982 67 Q CA 2.140 57.981 55.803 0.064 0.000 0.894 67 Q CB 0.019 28.907 28.738 0.249 0.000 0.947 67 Q HN -0.588 7.784 8.270 0.171 0.000 0.480 68 H N -3.157 115.901 119.070 -0.019 0.000 2.476 68 H HA -0.001 4.536 4.556 -0.033 0.000 0.292 68 H C 0.036 175.298 175.328 -0.110 0.000 1.019 68 H CA 1.191 57.200 56.048 -0.064 0.000 1.330 68 H CB 1.470 31.180 29.762 -0.087 0.000 1.451 68 H HN -0.150 8.145 8.280 0.155 0.078 0.535 69 N N 0.668 119.331 118.700 -0.062 0.000 2.420 69 N HA 0.256 4.946 4.740 -0.083 0.000 0.249 69 N C -2.394 173.067 175.510 -0.082 0.000 1.033 69 N CA -2.290 50.687 53.050 -0.123 0.000 0.944 69 N CB -0.025 38.293 38.487 -0.282 0.000 1.113 69 N HN -0.670 7.572 8.380 -0.099 0.079 0.502 70 P HA 0.025 4.421 4.420 -0.040 0.000 0.277 70 P C 0.165 177.446 177.300 -0.032 0.000 1.354 70 P CA 0.040 63.116 63.100 -0.040 0.000 0.891 70 P CB -0.734 30.945 31.700 -0.034 0.000 1.058 71 G N 3.829 112.614 108.800 -0.025 0.000 2.155 71 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.130 71 G HA3 -0.256 3.698 3.960 -0.011 0.000 0.130 71 G C -1.584 173.315 174.900 -0.001 0.000 1.027 71 G CA -0.306 44.787 45.100 -0.011 0.000 0.705 71 G HN 0.333 8.608 8.290 -0.026 0.000 0.496 72 A N 0.305 123.122 122.820 -0.005 0.000 2.303 72 A HA 0.380 4.727 4.320 0.046 0.000 0.320 72 A C -1.169 176.450 177.584 0.058 0.000 1.192 72 A CA -0.709 51.345 52.037 0.029 0.000 0.821 72 A CB 1.359 20.353 19.000 -0.010 0.000 1.188 72 A HN -0.681 7.458 8.150 -0.019 0.000 0.492 73 S N 2.488 118.234 115.700 0.076 0.000 2.573 73 S HA 0.117 4.622 4.470 0.060 0.000 0.244 73 S C 0.265 174.929 174.600 0.107 0.000 0.984 73 S CA 0.301 58.545 58.200 0.074 0.000 1.001 73 S CB -0.002 63.231 63.200 0.055 0.000 0.788 73 S HN 0.591 8.949 8.310 0.078 0.000 0.456 74 A N 1.378 124.297 122.820 0.165 0.000 2.370 74 A HA 0.138 4.544 4.320 0.143 0.000 0.238 74 A C -0.505 177.200 177.584 0.201 0.000 1.289 74 A CA -0.637 51.516 52.037 0.193 0.000 0.885 74 A CB -0.376 18.785 19.000 0.268 0.000 0.961 74 A HN -0.361 7.878 8.150 0.187 0.023 0.499 75 A N -0.205 122.708 122.820 0.155 0.000 2.377 75 A HA -0.088 4.316 4.320 0.141 0.000 0.274 75 A C -1.539 176.110 177.584 0.107 0.000 1.178 75 A CA -0.498 51.610 52.037 0.118 0.000 0.836 75 A CB -1.341 17.697 19.000 0.064 0.000 1.111 75 A HN -0.630 7.550 8.150 0.128 0.046 0.517 76 P HA -0.025 4.477 4.420 0.137 0.000 0.318 76 P C -1.613 175.740 177.300 0.087 0.000 1.309 76 P CA -0.797 62.351 63.100 0.079 0.000 0.736 76 P CB 0.855 32.569 31.700 0.023 0.000 1.440 77 C N -0.395 118.960 119.300 0.090 0.000 2.919 77 C HA 0.185 4.680 4.460 0.058 0.000 0.337 77 C C -0.149 174.878 174.990 0.061 0.000 1.039 77 C CA -0.429 58.632 59.018 0.072 0.000 1.373 77 C CB 0.050 27.838 27.740 0.080 0.000 1.843 77 C HN 0.027 8.318 8.230 0.101 0.000 0.493 78 c N 9.532 128.161 118.600 0.047 0.000 2.563 78 c HA 0.115 4.981 4.570 0.058 -0.261 0.411 78 c C -0.604 173.501 174.090 0.026 0.000 1.386 78 c CA 0.693 57.047 56.329 0.042 0.000 1.703 78 c CB -0.993 41.535 42.510 0.031 0.000 2.596 78 c HN 0.402 8.656 8.230 0.040 0.000 0.605 79 V N 2.762 122.693 119.914 0.028 0.000 3.181 79 V HA 0.518 4.657 4.120 0.031 0.000 0.308 79 V C -2.726 173.383 176.094 0.025 0.000 1.214 79 V CA -4.032 58.287 62.300 0.032 0.000 1.053 79 V CB 1.904 33.754 31.823 0.046 0.000 1.069 79 V HN -0.661 7.439 8.190 0.031 0.109 0.441 80 P HA 0.193 4.729 4.420 0.020 -0.104 0.273 80 P C -1.188 176.129 177.300 0.029 0.000 1.428 80 P CA -0.661 62.460 63.100 0.035 0.000 0.995 80 P CB -0.578 31.159 31.700 0.062 0.000 1.286 81 Q N 6.383 126.191 119.800 0.014 0.000 1.941 81 Q HA -0.261 4.090 4.340 0.019 0.000 0.201 81 Q C -0.288 175.720 176.000 0.014 0.000 0.982 81 Q CA 1.667 57.477 55.803 0.012 0.000 0.839 81 Q CB 0.374 29.110 28.738 -0.002 0.000 0.904 81 Q HN 0.278 8.550 8.270 0.005 0.000 0.427 82 A N -1.107 121.716 122.820 0.005 0.000 2.327 82 A HA 0.128 4.456 4.320 0.013 0.000 0.283 82 A C -1.528 176.068 177.584 0.021 0.000 1.127 82 A CA -0.296 51.746 52.037 0.009 0.000 0.810 82 A CB 1.046 20.044 19.000 -0.003 0.000 1.066 82 A HN -0.573 7.574 8.150 -0.004 0.000 0.492 83 L N 0.471 121.713 121.223 0.032 0.000 2.242 83 L HA 0.695 5.151 4.340 0.053 -0.084 0.261 83 L C -0.210 176.690 176.870 0.050 0.000 1.052 83 L CA -1.292 53.578 54.840 0.049 0.000 0.972 83 L CB 3.649 45.744 42.059 0.061 0.000 1.562 83 L HN 0.243 8.491 8.230 0.029 0.000 0.509 84 E N -1.913 118.328 120.200 0.067 0.000 2.413 84 E HA 0.435 4.816 4.350 0.051 0.000 0.277 84 E C -2.967 173.675 176.600 0.070 0.000 0.958 84 E CA -2.729 53.709 56.400 0.065 0.000 0.779 84 E CB 3.676 33.419 29.700 0.072 0.000 1.278 84 E HN -0.002 8.327 8.360 0.082 0.081 0.456 85 P HA 0.363 4.941 4.420 0.064 -0.119 0.312 85 P C -1.295 176.034 177.300 0.049 0.000 1.307 85 P CA -0.671 62.465 63.100 0.060 0.000 0.738 85 P CB 1.384 33.118 31.700 0.057 0.000 1.422 86 L N -4.202 117.051 121.223 0.049 0.000 2.849 86 L HA 0.476 4.835 4.340 0.032 0.000 0.256 86 L C -3.093 173.812 176.870 0.060 0.000 0.951 86 L CA -1.772 53.083 54.840 0.025 0.000 1.003 86 L CB 2.924 44.936 42.059 -0.077 0.000 1.408 86 L HN -0.008 8.164 8.230 0.066 0.097 0.463 87 P HA 0.435 5.132 4.420 0.053 -0.246 0.274 87 P C -1.218 176.102 177.300 0.033 0.000 1.291 87 P CA -0.765 62.365 63.100 0.049 0.000 0.815 87 P CB -0.370 31.356 31.700 0.043 0.000 0.897 88 I N -0.753 119.830 120.570 0.022 0.000 3.786 88 I HA 0.525 4.738 4.170 -0.074 -0.088 0.267 88 I C -2.084 173.978 176.117 -0.091 0.000 1.209 88 I CA -2.767 58.501 61.300 -0.054 0.000 1.157 88 I CB 3.872 41.803 38.000 -0.114 0.000 1.399 88 I HN -0.192 8.053 8.210 0.058 0.000 0.502 89 V N -2.810 117.018 119.914 -0.143 0.000 2.719 89 V HA 0.368 4.391 4.120 -0.435 -0.164 0.289 89 V C -1.484 174.494 176.094 -0.193 0.000 1.167 89 V CA -0.541 61.608 62.300 -0.250 0.000 0.929 89 V CB 1.591 33.331 31.823 -0.139 0.000 1.050 89 V HN -0.012 8.073 8.190 -0.175 0.000 0.448 90 Y N 3.519 123.710 120.300 -0.183 0.000 2.805 90 Y HA 0.464 4.994 4.550 -0.034 0.000 0.321 90 Y C -2.421 173.404 175.900 -0.126 0.000 1.203 90 Y CA -3.120 54.917 58.100 -0.105 0.000 1.165 90 Y CB 1.551 39.946 38.460 -0.108 0.000 1.371 90 Y HN 0.214 7.646 8.280 -1.415 0.000 0.564 91 Y N -2.662 117.762 120.300 0.206 0.000 2.425 91 Y HA 0.179 4.737 4.550 0.013 0.000 0.344 91 Y C -0.027 175.979 175.900 0.177 0.000 0.969 91 Y CA -0.772 57.387 58.100 0.099 0.000 1.052 91 Y CB 3.525 42.006 38.460 0.035 0.000 1.215 91 Y HN 0.123 8.708 8.280 0.509 0.000 0.451 92 V N 5.454 125.516 119.914 0.246 0.000 2.257 92 V HA 0.163 4.411 4.120 0.214 0.000 0.269 92 V C 0.475 176.661 176.094 0.154 0.000 1.040 92 V CA -1.753 60.665 62.300 0.197 0.000 0.813 92 V CB -1.894 30.021 31.823 0.153 0.000 1.065 92 V HN 0.326 8.601 8.190 0.142 0.000 0.457 93 G N 9.332 118.219 108.800 0.144 0.000 5.206 93 G HA2 -0.405 3.600 3.960 0.075 0.000 0.328 93 G HA3 -0.405 3.603 3.960 0.078 0.000 0.328 93 G C 0.394 175.363 174.900 0.115 0.000 1.382 93 G CA 1.413 46.572 45.100 0.098 0.000 0.994 93 G HN 0.164 8.546 8.290 0.154 0.000 0.800 94 R N 0.575 121.154 120.500 0.132 0.000 2.526 94 R HA 0.095 4.526 4.340 0.151 0.000 0.346 94 R C -0.611 175.812 176.300 0.205 0.000 0.926 94 R CA -0.376 55.814 56.100 0.149 0.000 1.147 94 R CB 2.729 33.073 30.300 0.073 0.000 1.629 94 R HN -0.086 8.229 8.270 0.112 0.022 0.516 95 K N 2.778 123.264 120.400 0.144 0.000 2.240 95 K HA 0.444 4.787 4.320 0.039 0.000 0.271 95 K C -2.201 174.314 176.600 -0.143 0.000 1.018 95 K CA -2.857 53.448 56.287 0.030 0.000 0.874 95 K CB 1.485 33.984 32.500 -0.002 0.000 1.098 95 K HN -0.555 7.773 8.250 0.130 0.000 0.458 96 P HA 0.379 4.088 4.420 -1.440 -0.153 0.280 96 P C -0.881 176.092 177.300 -0.545 0.000 1.244 96 P CA -0.821 61.720 63.100 -0.931 0.000 0.784 96 P CB 0.713 31.824 31.700 -0.982 0.000 0.913 97 K N 3.683 123.696 120.400 -0.646 0.000 2.535 97 K HA 0.289 4.388 4.320 -0.367 0.000 0.250 97 K C -1.673 174.486 176.600 -0.735 0.000 0.948 97 K CA -0.774 55.186 56.287 -0.546 0.000 0.796 97 K CB 3.300 35.547 32.500 -0.422 0.000 1.216 97 K HN 0.366 8.124 8.250 -0.821 0.000 0.432 98 V N 4.063 123.723 119.914 -0.424 0.000 2.509 98 V HA 0.062 4.052 4.120 -0.402 -0.112 0.284 98 V C -0.126 175.866 176.094 -0.171 0.000 1.047 98 V CA -1.434 60.678 62.300 -0.314 0.000 0.952 98 V CB 0.136 31.856 31.823 -0.172 0.000 0.988 98 V HN 0.339 8.349 8.190 -0.300 0.000 0.469 99 E N 5.831 126.012 120.200 -0.033 0.000 2.475 99 E HA 0.384 4.774 4.350 0.067 0.000 0.221 99 E C -1.920 174.749 176.600 0.115 0.000 0.793 99 E CA -2.573 53.899 56.400 0.119 0.000 0.922 99 E CB 3.655 33.567 29.700 0.353 0.000 1.778 99 E HN -0.309 8.035 8.360 -0.026 0.000 0.392 100 Q N -0.798 119.084 119.800 0.135 0.000 3.412 100 Q HA 0.350 4.874 4.340 0.095 -0.127 0.219 100 Q C -0.603 175.469 176.000 0.120 0.000 0.913 100 Q CA -1.117 54.748 55.803 0.104 0.000 0.722 100 Q CB 0.575 29.356 28.738 0.071 0.000 1.385 100 Q HN 0.301 8.666 8.270 0.158 0.000 0.461 101 L N 2.486 123.801 121.223 0.153 0.000 2.581 101 L HA -0.199 4.243 4.340 0.171 0.000 0.299 101 L C -0.192 176.744 176.870 0.110 0.000 1.261 101 L CA 1.357 56.295 54.840 0.164 0.000 0.866 101 L CB 0.641 42.836 42.059 0.226 0.000 1.113 101 L HN -0.214 8.117 8.230 0.168 0.000 0.514 102 S N 1.323 117.082 115.700 0.099 0.000 2.525 102 S HA 0.032 4.543 4.470 0.069 0.000 0.290 102 S C -0.441 174.206 174.600 0.078 0.000 1.152 102 S CA -0.372 57.873 58.200 0.075 0.000 1.072 102 S CB 1.262 64.498 63.200 0.060 0.000 1.027 102 S HN 0.076 8.449 8.310 0.105 0.000 0.500 103 N N -0.262 118.480 118.700 0.070 0.000 2.714 103 N HA -0.307 4.495 4.740 0.070 -0.019 0.250 103 N C -0.835 174.732 175.510 0.094 0.000 1.117 103 N CA 1.763 54.858 53.050 0.075 0.000 0.719 103 N CB -1.039 37.490 38.487 0.069 0.000 1.081 103 N HN 0.512 8.929 8.380 0.063 0.000 0.557 104 M N -1.845 117.806 119.600 0.086 0.000 2.571 104 M HA -0.025 4.518 4.480 0.106 0.000 0.235 104 M C -2.114 174.249 176.300 0.106 0.000 1.216 104 M CA -0.472 54.867 55.300 0.064 0.000 0.979 104 M CB -0.286 32.314 32.600 -0.001 0.000 1.616 104 M HN -0.236 8.070 8.290 0.075 0.029 0.469 105 I N -3.766 116.902 120.570 0.164 0.000 3.149 105 I HA 0.143 4.553 4.170 0.400 0.000 0.310 105 I C -2.272 173.934 176.117 0.148 0.000 1.343 105 I CA -1.246 60.203 61.300 0.249 0.000 0.955 105 I CB 4.736 42.878 38.000 0.237 0.000 1.309 105 I HN -0.498 7.677 8.210 0.122 0.108 0.478 106 V N 0.797 120.785 119.914 0.124 0.000 2.769 106 V HA 0.306 4.467 4.120 0.067 0.000 0.312 106 V C -1.190 174.921 176.094 0.028 0.000 1.058 106 V CA -1.157 61.185 62.300 0.071 0.000 0.952 106 V CB 2.053 33.921 31.823 0.076 0.000 1.019 106 V HN -0.047 8.226 8.190 0.139 0.000 0.445 107 R N 2.457 122.957 120.500 0.001 0.000 2.527 107 R HA 0.170 4.476 4.340 -0.056 0.000 0.402 107 R C -1.454 174.815 176.300 -0.051 0.000 0.933 107 R CA -0.868 55.214 56.100 -0.032 0.000 1.171 107 R CB 2.432 32.725 30.300 -0.011 0.000 1.612 107 R HN 0.487 8.762 8.270 0.008 0.000 0.546 108 S N -4.375 111.297 115.700 -0.047 0.000 2.779 108 S HA 0.073 4.500 4.470 -0.073 0.000 0.311 108 S C -2.150 172.429 174.600 -0.036 0.000 0.807 108 S CA -0.110 58.058 58.200 -0.053 0.000 0.761 108 S CB 0.212 63.383 63.200 -0.049 0.000 0.974 108 S HN -0.434 7.857 8.310 -0.031 0.000 0.518 109 c N 3.902 122.478 118.600 -0.040 0.000 2.551 109 c HA 0.781 5.490 4.570 -0.009 -0.144 0.377 109 c C -0.012 174.064 174.090 -0.023 0.000 1.622 109 c CA -1.008 55.308 56.329 -0.022 0.000 1.980 109 c CB 2.277 44.773 42.510 -0.024 0.000 1.946 109 c HN 0.474 8.673 8.230 -0.051 0.000 0.525 110 K N -2.419 117.980 120.400 -0.003 0.000 1.898 110 K HA 0.133 4.434 4.320 -0.031 0.000 0.251 110 K C -2.541 174.082 176.600 0.038 0.000 0.625 110 K CA -0.643 55.642 56.287 -0.002 0.000 0.463 110 K CB 0.842 33.338 32.500 -0.006 0.000 1.666 110 K HN 0.660 8.996 8.250 0.009 -0.080 0.513 111 c N 1.101 119.729 118.600 0.045 0.000 3.171 111 c HA 0.382 4.995 4.570 0.071 0.000 0.336 111 c C -1.304 172.832 174.090 0.075 0.000 1.035 111 c CA -0.059 56.311 56.329 0.069 0.000 1.361 111 c CB 0.116 42.678 42.510 0.087 0.000 1.804 111 c HN 0.443 8.693 8.230 0.033 0.000 0.535 112 S N 0.000 115.750 115.700 0.084 0.000 2.498 112 S HA 0.000 4.534 4.470 0.107 0.000 0.327 112 S CA 0.000 58.265 58.200 0.109 0.000 1.107 112 S CB 0.000 63.249 63.200 0.082 0.000 0.593 112 S HN 0.000 8.355 8.310 0.075 0.000 0.517