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 1ncv_1_A DATA FIRST_RESID 1 DATA SEQUENCE QPVGINTSTT ccYRFINKKI PKQRLESYRR TTSSHcPREA VIFKTKLDKE DATA SEQUENCE IcADPTQKWV QDFMKHLDKK TQTPKL 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 Q HA 0.000 4.344 4.340 0.007 0.000 0.000 1 Q C 0.000 175.983 176.000 -0.028 0.000 0.000 1 Q CA 0.000 55.800 55.803 -0.006 0.000 0.000 1 Q CB 0.000 28.741 28.738 0.005 0.000 0.000 2 P HA -0.235 4.172 4.420 -0.021 0.000 0.267 2 P C -0.041 177.236 177.300 -0.038 0.000 1.175 2 P CA 0.302 63.387 63.100 -0.025 0.000 0.763 2 P CB 0.394 32.084 31.700 -0.016 0.000 0.795 3 V N 0.389 120.284 119.914 -0.032 0.000 5.462 3 V HA -0.467 3.629 4.120 -0.040 0.000 0.148 3 V C 0.109 176.167 176.094 -0.060 0.000 0.736 3 V CA 1.559 63.836 62.300 -0.039 0.000 0.557 3 V CB -1.968 29.844 31.823 -0.018 0.000 0.162 3 V HN 0.286 8.463 8.190 -0.022 0.000 0.344 4 G N 1.416 110.144 108.800 -0.120 0.000 2.489 4 G HA2 0.208 4.144 3.960 -0.040 0.000 0.327 4 G HA3 0.208 4.067 3.960 -0.167 0.000 0.327 4 G C -1.772 173.088 174.900 -0.067 0.000 1.189 4 G CA -1.083 43.954 45.100 -0.105 0.000 0.962 4 G HN -0.107 8.085 8.290 -0.163 0.000 0.486 5 I N -1.016 119.589 120.570 0.058 0.000 3.237 5 I HA 0.284 4.557 4.170 0.171 0.000 0.308 5 I C -1.376 174.878 176.117 0.230 0.000 1.093 5 I CA -1.270 60.116 61.300 0.143 0.000 1.001 5 I CB 2.985 41.025 38.000 0.067 0.000 1.245 5 I HN 0.114 8.354 8.210 0.051 0.000 0.485 6 N N 0.741 119.528 118.700 0.146 0.000 6.968 6 N HA -0.180 4.574 4.740 0.023 0.000 0.426 6 N C -1.282 174.197 175.510 -0.051 0.000 0.956 6 N CA 0.627 53.705 53.050 0.046 0.000 1.301 6 N CB 0.303 38.814 38.487 0.040 0.000 0.825 6 N HN 0.216 8.669 8.380 0.122 0.000 0.255 7 T N 2.521 116.991 114.554 -0.140 0.000 3.285 7 T HA 0.119 4.318 4.350 -0.251 0.000 0.232 7 T C -0.636 173.791 174.700 -0.455 0.000 0.973 7 T CA -0.117 61.831 62.100 -0.252 0.000 1.023 7 T CB -1.080 67.703 68.868 -0.142 0.000 1.158 7 T HN 0.204 8.388 8.240 -0.093 0.000 0.590 8 S N 1.206 116.359 115.700 -0.912 0.000 3.853 8 S HA -0.123 2.418 4.470 -3.214 0.000 0.715 8 S C -0.596 173.756 174.600 -0.412 0.000 0.522 8 S CA 0.716 58.128 58.200 -1.313 0.000 1.297 8 S CB -0.066 62.752 63.200 -0.637 0.000 0.681 8 S HN -0.346 7.330 8.310 -0.823 0.140 0.915 9 T N 5.639 120.248 114.554 0.092 0.000 3.174 9 T HA 0.211 4.591 4.350 0.050 0.000 0.269 9 T C -0.929 173.869 174.700 0.163 0.000 1.017 9 T CA -0.082 62.104 62.100 0.144 0.000 0.899 9 T CB 0.406 69.344 68.868 0.117 0.000 1.077 9 T HN 0.416 8.951 8.240 0.492 0.000 0.552 10 T N -1.606 113.079 114.554 0.219 0.000 2.903 10 T HA 0.228 4.630 4.350 0.087 0.000 0.299 10 T C 0.674 175.441 174.700 0.112 0.000 1.093 10 T CA -1.941 60.236 62.100 0.128 0.000 1.002 10 T CB 2.556 71.479 68.868 0.093 0.000 1.127 10 T HN -0.776 7.673 8.240 0.349 0.000 0.488 11 c N 0.444 119.084 118.600 0.067 0.000 2.436 11 c HA -0.436 4.165 4.570 0.052 0.000 0.263 11 c C 1.019 175.161 174.090 0.087 0.000 1.053 11 c CA 3.059 59.423 56.329 0.059 0.000 1.928 11 c CB -1.490 41.032 42.510 0.020 0.000 2.345 11 c HN 0.775 9.032 8.230 0.046 0.000 0.457 12 c N -2.642 116.032 118.600 0.124 0.000 2.374 12 c HA -0.004 4.643 4.570 0.128 0.000 0.412 12 c C -0.966 173.265 174.090 0.234 0.000 1.421 12 c CA 0.669 57.090 56.329 0.153 0.000 2.484 12 c CB 1.452 44.052 42.510 0.150 0.000 2.598 12 c HN 0.460 9.037 8.230 0.127 -0.271 0.584 13 Y N 1.914 122.276 120.300 0.102 0.000 3.019 13 Y HA -0.411 4.188 4.550 0.082 0.000 0.227 13 Y C -2.044 173.876 175.900 0.034 0.000 0.974 13 Y CA 0.557 58.697 58.100 0.067 0.000 0.797 13 Y CB -2.067 36.407 38.460 0.024 0.000 1.009 13 Y HN 0.439 8.885 8.280 0.277 0.000 0.453 14 R N 1.939 122.640 120.500 0.335 0.000 2.799 14 R HA 0.170 4.592 4.340 0.137 0.000 0.270 14 R C -0.998 175.483 176.300 0.302 0.000 1.010 14 R CA -0.704 55.525 56.100 0.215 0.000 0.916 14 R CB 3.290 33.689 30.300 0.166 0.000 1.228 14 R HN -0.559 7.944 8.270 0.388 0.000 0.469 15 F N -5.135 114.877 119.950 0.103 0.000 2.317 15 F HA -0.340 4.222 4.527 0.059 0.000 0.668 15 F C -1.511 174.327 175.800 0.064 0.000 0.491 15 F CA 0.345 58.393 58.000 0.080 0.000 1.386 15 F CB -1.665 37.392 39.000 0.095 0.000 2.168 15 F HN 0.120 8.516 8.300 0.160 0.000 0.262 16 I N 3.428 123.710 120.570 -0.480 0.000 3.032 16 I HA -0.446 3.173 4.170 -0.919 0.000 0.216 16 I C -1.335 174.673 176.117 -0.183 0.000 0.886 16 I CA 1.283 62.261 61.300 -0.535 0.000 2.397 16 I CB -0.672 37.181 38.000 -0.245 0.000 0.752 16 I HN 0.211 7.939 8.210 -0.641 0.097 0.515 17 N N 0.021 118.719 118.700 -0.003 0.000 2.400 17 N HA 0.081 4.861 4.740 0.067 0.000 0.117 17 N C -0.899 174.571 175.510 -0.065 0.000 1.809 17 N CA -0.301 52.748 53.050 -0.002 0.000 1.267 17 N CB 0.635 39.106 38.487 -0.027 0.000 1.107 17 N HN -0.542 7.941 8.380 0.172 0.000 0.353 18 K N -0.339 119.962 120.400 -0.165 0.000 3.029 18 K HA 0.143 4.268 4.320 -0.325 0.000 0.169 18 K C -0.359 176.006 176.600 -0.392 0.000 1.090 18 K CA -0.210 55.924 56.287 -0.256 0.000 0.883 18 K CB 0.247 32.661 32.500 -0.144 0.000 1.080 18 K HN 0.161 8.323 8.250 -0.146 0.000 0.613 19 K N 2.938 122.920 120.400 -0.697 0.000 3.082 19 K HA 0.246 4.324 4.320 -0.404 0.000 0.203 19 K C -0.277 175.948 176.600 -0.625 0.000 1.177 19 K CA -1.195 54.703 56.287 -0.649 0.000 1.041 19 K CB -0.444 31.599 32.500 -0.762 0.000 1.312 19 K HN -0.094 7.556 8.250 -1.000 0.000 0.526 20 I N -1.349 118.977 120.570 -0.407 0.000 2.850 20 I HA -0.455 3.642 4.170 -0.121 0.000 0.221 20 I C -1.474 174.641 176.117 -0.002 0.000 0.864 20 I CA 2.802 64.002 61.300 -0.167 0.000 1.196 20 I CB -1.521 36.431 38.000 -0.079 0.000 0.926 20 I HN -0.025 7.970 8.210 -0.358 0.000 0.373 21 P HA 0.234 4.798 4.420 0.239 0.000 0.349 21 P C -0.846 176.560 177.300 0.176 0.000 1.211 21 P CA -0.805 62.377 63.100 0.137 0.000 0.787 21 P CB 2.361 34.117 31.700 0.094 0.000 1.483 22 K N -0.412 120.116 120.400 0.214 0.000 2.387 22 K HA -0.137 4.359 4.320 0.293 0.000 0.197 22 K C 1.131 177.791 176.600 0.101 0.000 1.127 22 K CA 0.234 56.645 56.287 0.206 0.000 0.950 22 K CB 0.196 32.755 32.500 0.098 0.000 1.017 22 K HN 0.213 8.595 8.250 0.219 0.000 0.519 23 Q N -1.129 118.715 119.800 0.073 0.000 2.466 23 Q HA -0.345 4.024 4.340 0.048 0.000 0.255 23 Q C -0.098 175.925 176.000 0.038 0.000 1.063 23 Q CA 2.450 58.281 55.803 0.047 0.000 0.982 23 Q CB -0.178 28.583 28.738 0.038 0.000 0.951 23 Q HN 0.185 8.516 8.270 0.102 0.000 0.556 24 R N -0.725 119.797 120.500 0.037 0.000 2.628 24 R HA 0.179 4.545 4.340 0.044 0.000 0.288 24 R C -1.513 174.821 176.300 0.056 0.000 0.980 24 R CA -0.578 55.547 56.100 0.041 0.000 0.891 24 R CB 1.299 31.615 30.300 0.028 0.000 1.188 24 R HN -0.206 8.082 8.270 0.029 0.000 0.450 25 L N 2.787 124.055 121.223 0.075 0.000 2.170 25 L HA 0.251 4.641 4.340 0.084 0.000 0.247 25 L C -1.205 175.720 176.870 0.093 0.000 1.078 25 L CA -1.600 53.299 54.840 0.099 0.000 0.936 25 L CB 2.433 44.587 42.059 0.159 0.000 1.528 25 L HN 0.261 8.530 8.230 0.066 0.000 0.455 26 E N -1.248 119.016 120.200 0.107 0.000 2.121 26 E HA 0.122 4.516 4.350 0.074 0.000 0.194 26 E C -0.247 176.427 176.600 0.124 0.000 0.940 26 E CA 1.169 57.625 56.400 0.094 0.000 0.884 26 E CB 2.018 31.767 29.700 0.082 0.000 0.874 26 E HN 0.583 9.017 8.360 0.124 0.000 0.471 27 S N -3.896 111.901 115.700 0.162 0.000 2.547 27 S HA 0.238 4.872 4.470 0.273 0.000 0.270 27 S C -2.557 172.218 174.600 0.293 0.000 1.150 27 S CA 0.102 58.427 58.200 0.208 0.000 0.850 27 S CB 2.762 66.021 63.200 0.099 0.000 1.118 27 S HN -0.697 7.707 8.310 0.157 0.000 0.461 28 Y N -1.129 119.194 120.300 0.037 0.000 2.406 28 Y HA 1.086 5.821 4.550 0.007 -0.181 0.340 28 Y C -1.816 174.069 175.900 -0.025 0.000 0.975 28 Y CA -2.803 55.301 58.100 0.008 0.000 1.056 28 Y CB 2.671 41.161 38.460 0.048 0.000 1.210 28 Y HN 0.096 8.517 8.280 0.234 0.000 0.448 29 R N 2.116 122.552 120.500 -0.107 0.000 2.599 29 R HA 0.506 4.657 4.340 -0.315 0.000 0.295 29 R C -1.089 175.150 176.300 -0.103 0.000 0.963 29 R CA -1.620 54.380 56.100 -0.166 0.000 0.883 29 R CB 3.250 33.500 30.300 -0.083 0.000 1.171 29 R HN 0.937 9.101 8.270 0.006 0.109 0.450 30 R N 2.514 122.948 120.500 -0.110 0.000 2.758 30 R HA 0.875 5.413 4.340 -0.037 -0.220 0.265 30 R C 0.586 176.860 176.300 -0.043 0.000 1.016 30 R CA -1.462 54.603 56.100 -0.058 0.000 1.040 30 R CB 2.310 32.575 30.300 -0.059 0.000 1.152 30 R HN 0.450 8.630 8.270 -0.149 0.000 0.503 31 T N -0.986 113.553 114.554 -0.024 0.000 2.797 31 T HA -0.327 4.011 4.350 -0.020 0.000 0.451 31 T C -0.304 174.394 174.700 -0.003 0.000 0.776 31 T CA 1.016 63.109 62.100 -0.011 0.000 2.987 31 T CB -1.623 67.238 68.868 -0.012 0.000 1.333 31 T HN 0.580 8.807 8.240 -0.022 0.000 0.423 32 T N 7.440 121.997 114.554 0.005 0.000 4.647 32 T HA -0.105 4.536 4.350 0.020 -0.278 0.224 32 T C -0.157 174.558 174.700 0.025 0.000 0.928 32 T CA 1.682 63.790 62.100 0.014 0.000 0.969 32 T CB -1.137 67.742 68.868 0.019 0.000 1.425 32 T HN -0.250 8.304 8.240 0.007 -0.310 1.045 33 S N 5.718 121.432 115.700 0.022 0.000 3.200 33 S HA 0.145 4.639 4.470 0.041 0.000 0.209 33 S C 1.186 175.819 174.600 0.055 0.000 0.869 33 S CA 1.555 59.775 58.200 0.033 0.000 0.820 33 S CB 0.963 64.172 63.200 0.015 0.000 0.834 33 S HN 0.412 8.639 8.310 0.014 0.091 0.622 34 S N 1.510 117.239 115.700 0.048 0.000 1.906 34 S HA -0.369 4.126 4.470 0.041 0.000 0.229 34 S C 0.112 174.780 174.600 0.113 0.000 1.003 34 S CA 2.521 60.758 58.200 0.062 0.000 1.559 34 S CB -1.877 61.356 63.200 0.056 0.000 2.023 34 S HN 0.566 8.893 8.310 0.029 0.000 0.555 35 H N 3.430 122.503 119.070 0.005 0.000 2.326 35 H HA 0.197 4.757 4.556 0.006 0.000 0.272 35 H C -0.162 175.172 175.328 0.010 0.000 0.949 35 H CA 0.684 56.737 56.048 0.007 0.000 1.175 35 H CB 1.633 31.400 29.762 0.008 0.000 1.462 35 H HN 0.294 8.499 8.280 0.152 0.167 0.514 36 c N -1.468 116.922 118.600 -0.350 0.000 2.531 36 c HA 0.554 4.925 4.570 -0.332 0.000 0.369 36 c C -0.597 173.418 174.090 -0.125 0.000 1.258 36 c CA -4.249 51.889 56.329 -0.318 0.000 1.876 36 c CB 0.776 43.100 42.510 -0.310 0.000 2.256 36 c HN -0.286 7.846 8.230 -0.163 0.000 0.510 37 P HA -0.397 4.001 4.420 -0.036 0.000 0.224 37 P C 0.507 177.795 177.300 -0.020 0.000 1.154 37 P CA 2.410 65.485 63.100 -0.042 0.000 0.868 37 P CB -0.068 31.612 31.700 -0.034 0.000 0.782 38 R N -3.067 117.420 120.500 -0.020 0.000 2.548 38 R HA -0.382 3.972 4.340 0.024 0.000 0.215 38 R C -0.241 176.075 176.300 0.026 0.000 0.867 38 R CA 1.938 58.042 56.100 0.007 0.000 0.801 38 R CB -0.841 29.457 30.300 -0.003 0.000 0.854 38 R HN 0.125 8.274 8.270 -0.045 0.094 0.429 39 E N -2.167 118.042 120.200 0.014 0.000 2.232 39 E HA 0.130 4.499 4.350 0.032 0.000 0.264 39 E C -1.306 175.299 176.600 0.009 0.000 0.973 39 E CA -1.144 55.267 56.400 0.017 0.000 0.849 39 E CB 2.253 31.958 29.700 0.009 0.000 1.198 39 E HN -0.495 7.798 8.360 0.002 0.067 0.407 40 A N -0.652 122.173 122.820 0.009 0.000 2.985 40 A HA 0.594 4.985 4.320 -0.020 -0.084 0.248 40 A C -2.140 175.436 177.584 -0.013 0.000 1.195 40 A CA -1.100 50.929 52.037 -0.012 0.000 0.798 40 A CB 2.762 21.752 19.000 -0.018 0.000 1.376 40 A HN 0.100 8.260 8.150 0.017 0.000 0.574 41 V N -0.718 119.188 119.914 -0.014 0.000 2.350 41 V HA 0.466 4.769 4.120 -0.020 -0.194 0.285 41 V C -1.349 174.781 176.094 0.060 0.000 1.014 41 V CA -0.495 61.798 62.300 -0.012 0.000 0.831 41 V CB 1.409 33.197 31.823 -0.059 0.000 1.000 41 V HN 0.099 8.140 8.190 -0.031 0.131 0.433 42 I N 7.636 128.240 120.570 0.058 0.000 2.359 42 I HA 0.528 4.907 4.170 0.200 -0.089 0.294 42 I C -1.475 174.752 176.117 0.182 0.000 0.987 42 I CA -1.178 60.206 61.300 0.140 0.000 1.225 42 I CB 2.280 40.331 38.000 0.087 0.000 1.366 42 I HN 1.113 9.224 8.210 0.016 0.108 0.466 43 F N 6.596 126.551 119.950 0.009 0.000 2.444 43 F HA 0.437 5.034 4.527 0.116 0.000 0.342 43 F C -0.984 174.834 175.800 0.030 0.000 1.121 43 F CA -1.984 56.030 58.000 0.022 0.000 0.997 43 F CB 2.230 41.162 39.000 -0.113 0.000 1.130 43 F HN 0.637 9.087 8.300 0.421 0.103 0.454 44 K N 5.982 126.514 120.400 0.221 0.000 2.316 44 K HA 0.689 5.324 4.320 0.116 -0.246 0.267 44 K C -1.186 175.491 176.600 0.128 0.000 1.025 44 K CA -1.702 54.670 56.287 0.141 0.000 0.896 44 K CB 1.551 34.123 32.500 0.120 0.000 1.124 44 K HN 0.807 9.202 8.250 0.240 0.000 0.451 45 T N 3.601 118.207 114.554 0.088 0.000 2.807 45 T HA 0.419 4.814 4.350 0.075 0.000 0.279 45 T C -0.268 174.451 174.700 0.032 0.000 0.993 45 T CA -3.047 59.087 62.100 0.057 0.000 0.970 45 T CB 2.107 70.988 68.868 0.021 0.000 0.950 45 T HN 0.944 9.120 8.240 0.080 0.111 0.441 46 K N 5.589 126.009 120.400 0.032 0.000 4.136 46 K HA -0.452 3.893 4.320 0.027 -0.009 0.271 46 K C -1.046 175.562 176.600 0.013 0.000 0.740 46 K CA 1.055 57.355 56.287 0.022 0.000 0.541 46 K CB -2.660 29.849 32.500 0.015 0.000 1.987 46 K HN 0.836 9.113 8.250 0.045 0.000 0.418 47 L N -4.721 116.511 121.223 0.015 0.000 1.383 47 L HA -0.344 4.005 4.340 0.015 0.000 0.678 47 L C -0.849 176.027 176.870 0.011 0.000 1.138 47 L CA 0.089 54.936 54.840 0.012 0.000 1.402 47 L CB -0.323 41.739 42.059 0.006 0.000 2.256 47 L HN 0.292 8.907 8.230 0.022 -0.371 1.027 48 D N -0.946 119.465 120.400 0.018 0.000 2.044 48 D HA -0.469 4.222 4.640 0.029 -0.034 0.063 48 D C -0.852 175.455 176.300 0.012 0.000 0.908 48 D CA 2.214 56.226 54.000 0.020 0.000 0.213 48 D CB 0.575 41.388 40.800 0.022 0.000 0.706 48 D HN -0.040 8.397 8.370 0.024 -0.053 0.240 49 K N -4.219 116.196 120.400 0.025 0.000 9.632 49 K HA -0.157 4.185 4.320 0.037 0.000 1.098 49 K C -3.233 173.401 176.600 0.058 0.000 1.044 49 K CA 0.140 56.446 56.287 0.033 0.000 0.776 49 K CB 1.404 33.910 32.500 0.010 0.000 1.326 49 K HN -0.002 8.267 8.250 0.032 0.000 0.535 50 E N 2.044 122.289 120.200 0.075 0.000 2.265 50 E HA 0.722 5.327 4.350 0.116 -0.185 0.262 50 E C -1.851 174.825 176.600 0.127 0.000 0.889 50 E CA -1.201 55.260 56.400 0.102 0.000 0.789 50 E CB 1.885 31.636 29.700 0.085 0.000 1.221 50 E HN 0.178 8.581 8.360 0.070 0.000 0.414 51 I N 3.917 124.569 120.570 0.137 0.000 2.693 51 I HA 0.444 4.763 4.170 0.249 0.000 0.303 51 I C -0.841 175.296 176.117 0.033 0.000 1.025 51 I CA -3.075 58.294 61.300 0.114 0.000 1.086 51 I CB 3.769 41.754 38.000 -0.025 0.000 1.268 51 I HN 0.759 8.950 8.210 0.156 0.113 0.440 52 c N 4.852 123.388 118.600 -0.105 0.000 2.627 52 c HA 0.192 4.751 4.570 -0.018 0.000 0.369 52 c C -1.451 172.336 174.090 -0.504 0.000 1.246 52 c CA -0.897 55.384 56.329 -0.080 0.000 1.663 52 c CB -2.299 40.348 42.510 0.228 0.000 1.778 52 c HN 0.840 9.042 8.230 -0.045 0.000 0.516 53 A N 2.606 125.093 122.820 -0.555 0.000 2.380 53 A HA 0.305 4.358 4.320 -0.445 0.000 0.315 53 A C -2.666 174.793 177.584 -0.209 0.000 1.101 53 A CA -1.332 50.373 52.037 -0.553 0.000 0.771 53 A CB 2.748 21.077 19.000 -1.118 0.000 1.287 53 A HN 0.668 8.577 8.150 -0.257 0.087 0.436 54 D N -0.218 120.087 120.400 -0.159 0.000 2.895 54 D HA 0.197 4.776 4.640 -0.102 0.000 0.320 54 D C -2.433 173.807 176.300 -0.100 0.000 1.249 54 D CA -1.939 51.999 54.000 -0.104 0.000 0.997 54 D CB 0.378 41.146 40.800 -0.052 0.000 1.430 54 D HN -0.092 8.197 8.370 -0.135 0.000 0.558 55 P HA -0.347 4.045 4.420 -0.046 0.000 0.224 55 P C -1.009 176.267 177.300 -0.040 0.000 1.015 55 P CA 1.888 64.960 63.100 -0.047 0.000 0.910 55 P CB -0.433 31.249 31.700 -0.031 0.000 0.849 56 T N -2.016 112.513 114.554 -0.043 0.000 5.601 56 T HA -0.215 4.127 4.350 -0.014 0.000 0.270 56 T C -1.433 173.250 174.700 -0.028 0.000 2.207 56 T CA 1.841 63.927 62.100 -0.024 0.000 3.784 56 T CB -0.425 68.436 68.868 -0.012 0.000 0.428 56 T HN -0.184 8.159 8.240 -0.055 -0.136 0.338 57 Q N 4.459 124.216 119.800 -0.072 0.000 2.673 57 Q HA 0.141 4.477 4.340 -0.006 0.000 0.224 57 Q C 0.642 176.451 176.000 -0.319 0.000 1.226 57 Q CA -1.347 54.378 55.803 -0.130 0.000 1.019 57 Q CB 0.137 28.805 28.738 -0.117 0.000 1.312 57 Q HN -0.469 7.750 8.270 -0.086 0.000 0.566 58 K N 4.802 125.138 120.400 -0.106 0.000 2.067 58 K HA -0.460 3.970 4.320 -0.013 -0.117 0.226 58 K C 1.250 177.842 176.600 -0.014 0.000 1.046 58 K CA 3.292 59.562 56.287 -0.027 0.000 0.967 58 K CB -2.212 30.333 32.500 0.076 0.000 0.749 58 K HN 0.232 8.392 8.250 -0.027 0.074 0.456 59 W N -1.371 119.974 121.300 0.075 0.000 2.325 59 W HA -0.247 4.482 4.660 0.115 0.000 0.299 59 W C 1.831 178.463 176.519 0.188 0.000 1.215 59 W CA 1.384 58.785 57.345 0.094 0.000 1.244 59 W CB -1.487 27.984 29.460 0.018 0.000 1.140 59 W HN -0.112 8.119 8.180 0.131 0.029 0.523 60 V N 1.994 121.415 119.914 -0.821 0.000 2.407 60 V HA -0.511 3.576 4.120 -0.054 0.000 0.245 60 V C 2.112 178.166 176.094 -0.068 0.000 1.041 60 V CA 4.029 66.009 62.300 -0.534 0.000 1.040 60 V CB -0.614 30.710 31.823 -0.831 0.000 0.671 60 V HN 0.333 7.564 8.190 -1.426 0.103 0.455 61 Q N 0.043 119.768 119.800 -0.125 0.000 2.047 61 Q HA -0.471 3.847 4.340 -0.037 0.000 0.211 61 Q C 2.678 178.707 176.000 0.049 0.000 1.005 61 Q CA 3.574 59.362 55.803 -0.024 0.000 0.866 61 Q CB -0.776 27.949 28.738 -0.021 0.000 0.938 61 Q HN -0.113 7.815 8.270 -0.244 0.195 0.414 62 D N -1.399 119.058 120.400 0.095 0.000 2.084 62 D HA -0.286 4.414 4.640 0.099 0.000 0.194 62 D C 1.869 178.311 176.300 0.236 0.000 0.990 62 D CA 3.620 57.711 54.000 0.151 0.000 0.826 62 D CB 0.041 40.933 40.800 0.154 0.000 0.971 62 D HN 0.032 8.444 8.370 0.075 0.003 0.453 63 F N 1.133 121.174 119.950 0.150 0.000 2.032 63 F HA -0.506 4.093 4.527 0.120 0.000 0.297 63 F C 1.218 177.007 175.800 -0.018 0.000 1.125 63 F CA 3.860 61.935 58.000 0.125 0.000 1.202 63 F CB -0.167 39.002 39.000 0.282 0.000 0.958 63 F HN -0.007 8.347 8.300 0.380 0.174 0.491 64 M N -2.232 117.353 119.600 -0.025 0.000 2.082 64 M HA -0.455 3.788 4.480 -0.396 0.000 0.258 64 M C 1.894 178.103 176.300 -0.151 0.000 1.069 64 M CA 2.748 57.942 55.300 -0.177 0.000 1.102 64 M CB -1.223 31.363 32.600 -0.024 0.000 1.336 64 M HN 0.272 8.699 8.290 0.228 0.000 0.404 65 K N -1.175 119.196 120.400 -0.050 0.000 2.439 65 K HA -0.328 3.971 4.320 -0.034 0.000 0.197 65 K C 2.154 178.759 176.600 0.009 0.000 1.041 65 K CA 2.739 59.015 56.287 -0.017 0.000 0.970 65 K CB -0.072 32.433 32.500 0.009 0.000 0.773 65 K HN -0.089 8.099 8.250 -0.003 0.061 0.479 66 H N 0.598 119.586 119.070 -0.137 0.000 2.506 66 H HA 0.026 4.528 4.556 -0.091 0.000 0.289 66 H C 1.050 176.246 175.328 -0.219 0.000 1.009 66 H CA 2.393 58.361 56.048 -0.132 0.000 1.303 66 H CB 1.119 30.841 29.762 -0.067 0.000 1.453 66 H HN 0.258 8.352 8.280 0.014 0.195 0.526 67 L N -0.768 120.279 121.223 -0.293 0.000 2.316 67 L HA 0.132 4.274 4.340 -0.330 0.000 0.207 67 L C 0.728 177.434 176.870 -0.273 0.000 1.070 67 L CA 0.554 55.096 54.840 -0.495 0.000 0.820 67 L CB 0.838 42.174 42.059 -1.205 0.000 0.992 67 L HN 0.183 8.209 8.230 -0.340 0.000 0.466 68 D N 0.873 121.159 120.400 -0.189 0.000 4.742 68 D HA -0.547 4.071 4.640 -0.036 0.000 0.284 68 D C 0.959 177.238 176.300 -0.035 0.000 1.470 68 D CA 3.544 57.501 54.000 -0.071 0.000 0.932 68 D CB -1.617 39.144 40.800 -0.064 0.000 0.901 68 D HN 0.322 8.445 8.370 -0.225 0.112 0.689 69 K N 1.316 121.690 120.400 -0.044 0.000 2.184 69 K HA -0.304 4.004 4.320 -0.019 0.000 0.210 69 K C 1.223 177.812 176.600 -0.018 0.000 1.048 69 K CA 2.139 58.410 56.287 -0.026 0.000 0.931 69 K CB 0.140 32.626 32.500 -0.023 0.000 0.718 69 K HN 0.271 8.461 8.250 -0.058 0.026 0.465 70 K N 1.058 121.440 120.400 -0.030 0.000 2.356 70 K HA 0.192 4.508 4.320 -0.008 0.000 0.243 70 K C -1.726 174.900 176.600 0.044 0.000 1.072 70 K CA -0.791 55.484 56.287 -0.019 0.000 1.014 70 K CB -0.388 32.071 32.500 -0.069 0.000 1.523 70 K HN -0.014 8.028 8.250 -0.057 0.174 0.455 71 T N 0.944 115.523 114.554 0.042 0.000 2.959 71 T HA -0.184 4.186 4.350 0.032 0.000 0.298 71 T C -1.717 172.991 174.700 0.014 0.000 1.740 71 T CA 0.192 62.318 62.100 0.043 0.000 1.007 71 T CB 0.260 69.160 68.868 0.054 0.000 2.076 71 T HN -0.214 8.038 8.240 0.019 0.000 0.542 72 Q N -0.322 119.478 119.800 0.000 0.000 3.274 72 Q HA 0.245 4.581 4.340 -0.007 0.000 0.240 72 Q C -0.468 175.523 176.000 -0.016 0.000 1.075 72 Q CA -0.812 54.987 55.803 -0.007 0.000 0.702 72 Q CB 0.945 29.680 28.738 -0.005 0.000 3.188 72 Q HN -0.038 8.230 8.270 -0.003 0.000 0.369 73 T N 0.251 114.796 114.554 -0.014 0.000 2.921 73 T HA 0.436 4.775 4.350 -0.019 0.000 0.297 73 T C -2.286 172.407 174.700 -0.013 0.000 1.013 73 T CA -1.786 60.305 62.100 -0.016 0.000 0.990 73 T CB 0.733 69.592 68.868 -0.015 0.000 1.023 73 T HN -0.071 8.163 8.240 -0.011 0.000 0.447 74 P HA -0.044 4.370 4.420 -0.010 0.000 0.276 74 P C -0.130 177.165 177.300 -0.008 0.000 1.300 74 P CA -0.530 62.564 63.100 -0.010 0.000 0.909 74 P CB 0.543 32.236 31.700 -0.011 0.000 1.036 75 K N -0.191 120.205 120.400 -0.007 0.000 2.450 75 K HA -0.302 4.015 4.320 -0.005 0.000 0.211 75 K C -0.690 175.907 176.600 -0.005 0.000 0.957 75 K CA 1.690 57.974 56.287 -0.006 0.000 0.914 75 K CB -0.203 32.293 32.500 -0.006 0.000 1.105 75 K HN 0.558 8.804 8.250 -0.008 0.000 0.505 76 L N 0.000 121.220 121.223 -0.005 0.000 2.949 76 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 76 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 76 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 76 L HN 0.000 8.226 8.230 -0.006 0.000 0.502