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 2l0c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAPLQQKQVV VSNKREKPVN DRRSRQQEVS PAGTSMRYEA SFKPLNGGLE DATA SEQUENCE KTFRLQAQQY HALTVGDQGT LSYKGTRFVG FVSRTPDNEL EHHHHHH 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 M HA 0.000 4.471 4.480 -0.016 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 A N 3.101 125.905 122.820 -0.026 0.000 2.476 2 A HA 0.480 4.780 4.320 -0.034 0.000 0.280 2 A C -3.103 174.450 177.584 -0.052 0.000 1.081 2 A CA -1.181 50.835 52.037 -0.036 0.000 0.753 2 A CB 1.027 20.009 19.000 -0.030 0.000 1.248 2 A HN 0.265 8.399 8.150 -0.027 0.000 0.424 3 P HA 0.055 4.436 4.420 -0.065 0.000 0.274 3 P C -1.375 175.861 177.300 -0.106 0.000 1.237 3 P CA -1.034 62.022 63.100 -0.074 0.000 0.793 3 P CB 0.908 32.566 31.700 -0.069 0.000 0.977 4 L N 1.438 122.594 121.223 -0.112 0.000 2.433 4 L HA 0.008 4.250 4.340 -0.163 0.000 0.284 4 L C -0.834 175.920 176.870 -0.193 0.000 1.120 4 L CA -0.145 54.606 54.840 -0.148 0.000 0.879 4 L CB -0.286 41.698 42.059 -0.124 0.000 1.232 4 L HN 0.046 8.220 8.230 -0.093 0.000 0.454 5 Q N 6.697 126.315 119.800 -0.304 0.000 2.323 5 Q HA -0.004 4.178 4.340 -0.264 0.000 0.257 5 Q C -1.156 174.579 176.000 -0.441 0.000 1.022 5 Q CA -0.300 55.257 55.803 -0.411 0.000 0.919 5 Q CB 0.184 28.550 28.738 -0.620 0.000 1.220 5 Q HN 0.222 8.298 8.270 -0.323 0.000 0.427 6 Q N 4.401 124.075 119.800 -0.210 0.000 2.333 6 Q HA 1.021 5.667 4.340 -0.045 -0.333 0.268 6 Q C -0.652 175.353 176.000 0.009 0.000 1.007 6 Q CA -1.293 54.462 55.803 -0.079 0.000 0.810 6 Q CB 2.717 31.417 28.738 -0.064 0.000 1.264 6 Q HN 0.351 8.522 8.270 -0.166 0.000 0.452 7 K N 3.879 124.359 120.400 0.134 0.000 2.508 7 K HA 0.313 4.687 4.320 0.091 0.000 0.260 7 K C -1.960 174.744 176.600 0.174 0.000 0.949 7 K CA -1.641 54.738 56.287 0.153 0.000 0.834 7 K CB 3.512 36.137 32.500 0.208 0.000 1.365 7 K HN 0.096 8.481 8.250 0.224 0.000 0.437 8 Q N 3.200 123.080 119.800 0.133 0.000 2.296 8 Q HA 0.335 4.883 4.340 0.153 -0.116 0.262 8 Q C -0.462 175.647 176.000 0.182 0.000 0.981 8 Q CA 0.656 56.545 55.803 0.143 0.000 0.905 8 Q CB 0.290 29.087 28.738 0.099 0.000 1.186 8 Q HN 0.387 8.720 8.270 0.105 0.000 0.399 9 V N -1.858 118.207 119.914 0.252 0.000 3.158 9 V HA 0.720 5.026 4.120 0.194 -0.070 0.311 9 V C -2.307 173.951 176.094 0.274 0.000 1.181 9 V CA -3.376 59.081 62.300 0.262 0.000 1.054 9 V CB 3.628 35.644 31.823 0.322 0.000 1.085 9 V HN 0.994 9.265 8.190 0.303 0.100 0.446 10 V N 0.423 120.459 119.914 0.204 0.000 2.370 10 V HA 0.110 4.329 4.120 0.165 0.000 0.283 10 V C -1.125 175.010 176.094 0.067 0.000 1.023 10 V CA -1.208 61.175 62.300 0.138 0.000 0.857 10 V CB 1.173 33.040 31.823 0.073 0.000 0.985 10 V HN 0.516 8.705 8.190 0.177 0.108 0.443 11 V N 8.766 128.680 119.914 0.001 0.000 2.341 11 V HA 0.044 4.069 4.120 -0.447 -0.173 0.248 11 V C 0.513 176.509 176.094 -0.163 0.000 1.107 11 V CA 0.812 62.971 62.300 -0.236 0.000 1.069 11 V CB -1.947 29.695 31.823 -0.303 0.000 1.177 11 V HN 0.151 8.393 8.190 0.085 0.000 0.492 12 S N 10.270 125.870 115.700 -0.167 0.000 2.341 12 S HA -0.136 4.296 4.470 -0.064 0.000 0.216 12 S C -0.062 174.478 174.600 -0.100 0.000 1.034 12 S CA 1.966 60.106 58.200 -0.100 0.000 0.964 12 S CB 0.548 63.699 63.200 -0.082 0.000 0.882 12 S HN 0.547 8.722 8.310 -0.225 0.000 0.469 13 N N -0.679 117.943 118.700 -0.131 0.000 2.598 13 N HA 0.141 4.843 4.740 -0.064 0.000 0.263 13 N C -2.082 173.357 175.510 -0.118 0.000 1.254 13 N CA -0.659 52.334 53.050 -0.095 0.000 0.863 13 N CB 2.722 41.163 38.487 -0.077 0.000 1.586 13 N HN -0.733 7.537 8.380 -0.182 0.000 0.491 14 K N 0.203 120.553 120.400 -0.084 0.000 2.185 14 K HA 0.525 4.902 4.320 -0.175 -0.162 0.271 14 K C -0.595 175.927 176.600 -0.130 0.000 1.013 14 K CA -0.358 55.840 56.287 -0.148 0.000 0.943 14 K CB 1.145 33.500 32.500 -0.242 0.000 0.998 14 K HN 0.296 8.518 8.250 -0.047 0.000 0.468 15 R N 1.038 121.457 120.500 -0.136 0.000 2.836 15 R HA 0.185 4.476 4.340 -0.082 0.000 0.269 15 R C -2.499 173.750 176.300 -0.085 0.000 1.010 15 R CA -0.878 55.163 56.100 -0.099 0.000 0.930 15 R CB 4.464 34.701 30.300 -0.106 0.000 1.218 15 R HN 0.792 8.851 8.270 -0.166 0.112 0.473 16 E N 1.970 122.126 120.200 -0.073 0.000 2.432 16 E HA 0.182 4.551 4.350 -0.103 -0.080 0.272 16 E C -1.264 175.290 176.600 -0.077 0.000 0.937 16 E CA -0.415 55.935 56.400 -0.084 0.000 0.812 16 E CB 1.723 31.376 29.700 -0.078 0.000 1.377 16 E HN 0.385 8.705 8.360 -0.067 0.000 0.399 17 K N 5.853 126.207 120.400 -0.078 0.000 2.185 17 K HA 0.553 4.837 4.320 -0.059 0.000 0.269 17 K C -1.982 174.579 176.600 -0.066 0.000 0.987 17 K CA -3.572 52.676 56.287 -0.065 0.000 0.865 17 K CB -0.064 32.401 32.500 -0.059 0.000 1.090 17 K HN 0.889 9.549 8.250 -0.084 -0.460 0.450 18 P HA -0.089 4.292 4.420 -0.065 0.000 0.266 18 P C -1.452 175.819 177.300 -0.047 0.000 1.193 18 P CA 0.050 63.118 63.100 -0.054 0.000 0.770 18 P CB 0.369 32.043 31.700 -0.043 0.000 0.836 19 V N 2.161 122.047 119.914 -0.047 0.000 2.815 19 V HA 0.119 4.220 4.120 -0.032 0.000 0.314 19 V C -1.066 175.011 176.094 -0.028 0.000 1.064 19 V CA -1.023 61.255 62.300 -0.037 0.000 0.952 19 V CB 2.548 34.346 31.823 -0.041 0.000 1.020 19 V HN -0.011 8.148 8.190 -0.052 0.000 0.439 20 N N 2.674 121.362 118.700 -0.020 0.000 2.249 20 N HA 0.147 4.876 4.740 -0.017 0.000 0.296 20 N C -1.444 174.060 175.510 -0.010 0.000 1.051 20 N CA -0.723 52.317 53.050 -0.015 0.000 0.815 20 N CB 2.234 40.713 38.487 -0.013 0.000 1.487 20 N HN 0.148 8.518 8.380 -0.018 0.000 0.475 21 D N 2.820 123.215 120.400 -0.009 0.000 2.339 21 D HA 0.075 4.713 4.640 -0.003 0.000 0.245 21 D C 1.355 177.654 176.300 -0.002 0.000 1.115 21 D CA -0.478 53.519 54.000 -0.005 0.000 0.917 21 D CB 1.907 42.705 40.800 -0.005 0.000 1.192 21 D HN 0.286 8.650 8.370 -0.010 0.000 0.428 22 R N 2.350 122.851 120.500 0.002 0.000 2.189 22 R HA -0.224 4.118 4.340 0.003 0.000 0.218 22 R C 2.309 178.611 176.300 0.003 0.000 1.074 22 R CA 2.246 58.348 56.100 0.004 0.000 0.991 22 R CB 0.144 30.448 30.300 0.007 0.000 0.883 22 R HN 0.498 8.769 8.270 0.003 0.000 0.457 23 R N -0.951 119.550 120.500 0.002 0.000 2.237 23 R HA -0.223 4.118 4.340 0.002 0.000 0.219 23 R C 1.356 177.656 176.300 0.000 0.000 1.080 23 R CA 2.223 58.323 56.100 0.001 0.000 0.995 23 R CB -0.481 29.820 30.300 0.001 0.000 0.875 23 R HN 0.151 8.799 8.270 0.002 -0.377 0.462 24 S N -1.644 114.055 115.700 -0.001 0.000 2.402 24 S HA -0.181 4.288 4.470 -0.002 0.000 0.229 24 S C 0.069 174.668 174.600 -0.001 0.000 1.021 24 S CA 1.545 59.743 58.200 -0.002 0.000 0.974 24 S CB 0.336 63.534 63.200 -0.004 0.000 0.800 24 S HN -0.596 7.562 8.310 -0.001 0.151 0.484 25 R N -1.878 118.622 120.500 -0.000 0.000 3.525 25 R HA -0.377 3.963 4.340 0.001 0.000 0.276 25 R C -1.381 174.919 176.300 -0.001 0.000 1.116 25 R CA 0.614 56.714 56.100 0.000 0.000 0.745 25 R CB -1.926 28.375 30.300 0.001 0.000 1.185 25 R HN -0.728 7.419 8.270 0.000 0.123 0.454 26 Q N -1.859 117.940 119.800 -0.002 0.000 2.352 26 Q HA -0.050 4.289 4.340 -0.003 0.000 0.260 26 Q C 0.621 176.620 176.000 -0.002 0.000 0.976 26 Q CA 0.571 56.372 55.803 -0.003 0.000 0.881 26 Q CB 0.222 28.958 28.738 -0.004 0.000 1.235 26 Q HN 0.024 8.284 8.270 -0.002 0.009 0.419 27 Q N 1.946 121.745 119.800 -0.002 0.000 2.280 27 Q HA 0.138 4.477 4.340 -0.001 0.000 0.202 27 Q C -0.357 175.641 176.000 -0.003 0.000 0.903 27 Q CA 0.034 55.836 55.803 -0.002 0.000 0.948 27 Q CB 0.371 29.108 28.738 -0.002 0.000 1.058 27 Q HN 0.230 8.499 8.270 -0.003 0.000 0.493 28 E N -1.290 118.907 120.200 -0.004 0.000 2.446 28 E HA 0.075 4.422 4.350 -0.005 0.000 0.276 28 E C -0.714 175.882 176.600 -0.007 0.000 0.969 28 E CA -0.827 55.570 56.400 -0.006 0.000 0.800 28 E CB 2.270 31.967 29.700 -0.006 0.000 1.341 28 E HN -0.714 7.532 8.360 -0.004 0.111 0.460 29 V N 1.025 120.933 119.914 -0.009 0.000 2.222 29 V HA -0.169 3.945 4.120 -0.010 0.000 0.240 29 V C -0.455 175.632 176.094 -0.012 0.000 1.040 29 V CA 1.950 64.243 62.300 -0.011 0.000 0.988 29 V CB 0.008 31.823 31.823 -0.013 0.000 0.633 29 V HN 0.177 8.362 8.190 -0.008 0.000 0.452 30 S N -1.825 113.868 115.700 -0.012 0.000 3.312 30 S HA -0.176 4.286 4.470 -0.013 0.000 0.423 30 S C -2.150 172.441 174.600 -0.015 0.000 0.840 30 S CA -0.571 57.622 58.200 -0.013 0.000 1.357 30 S CB 0.234 63.428 63.200 -0.011 0.000 0.969 30 S HN 0.087 8.390 8.310 -0.012 0.000 0.641 31 P HA -0.115 4.291 4.420 -0.024 0.000 0.268 31 P C -0.798 176.488 177.300 -0.023 0.000 1.204 31 P CA 0.014 63.100 63.100 -0.023 0.000 0.768 31 P CB 0.503 32.187 31.700 -0.026 0.000 0.842 32 A N 4.387 127.192 122.820 -0.025 0.000 3.135 32 A HA 0.019 4.327 4.320 -0.020 0.000 0.253 32 A C 0.134 177.701 177.584 -0.029 0.000 1.638 32 A CA -0.923 51.100 52.037 -0.024 0.000 1.295 32 A CB -1.486 17.500 19.000 -0.023 0.000 1.106 32 A HN 0.070 8.204 8.150 -0.026 0.000 0.648 33 G N 2.217 111.000 108.800 -0.029 0.000 2.687 33 G HA2 -0.397 3.547 3.960 -0.028 0.000 0.303 33 G HA3 -0.397 3.545 3.960 -0.031 0.000 0.303 33 G C -0.503 174.372 174.900 -0.042 0.000 1.209 33 G CA 0.929 46.010 45.100 -0.032 0.000 0.968 33 G HN -0.025 8.169 8.290 -0.025 0.081 0.549 34 T N 0.731 115.254 114.554 -0.052 0.000 2.681 34 T HA 0.363 4.668 4.350 -0.075 0.000 0.296 34 T C -1.907 172.739 174.700 -0.091 0.000 1.157 34 T CA -1.037 61.019 62.100 -0.074 0.000 1.025 34 T CB 1.821 70.644 68.868 -0.076 0.000 1.441 34 T HN -0.191 8.021 8.240 -0.047 0.000 0.504 35 S N -0.850 114.767 115.700 -0.138 0.000 2.596 35 S HA 0.230 4.627 4.470 -0.121 0.000 0.270 35 S C -1.131 173.300 174.600 -0.281 0.000 1.155 35 S CA -0.556 57.547 58.200 -0.161 0.000 0.827 35 S CB 1.650 64.768 63.200 -0.136 0.000 1.130 35 S HN -0.144 8.069 8.310 -0.163 0.000 0.467 36 M N 1.366 120.806 119.600 -0.267 0.000 2.453 36 M HA 0.068 4.145 4.480 -0.672 0.000 0.239 36 M C -0.617 175.403 176.300 -0.467 0.000 1.151 36 M CA -0.082 54.971 55.300 -0.413 0.000 0.989 36 M CB 0.264 32.779 32.600 -0.142 0.000 1.548 36 M HN 0.165 8.353 8.290 -0.170 0.000 0.479 37 R N 1.288 121.587 120.500 -0.336 0.000 2.608 37 R HA 0.137 4.541 4.340 -0.087 -0.116 0.277 37 R C -0.853 175.297 176.300 -0.250 0.000 1.341 37 R CA -1.255 54.730 56.100 -0.192 0.000 1.199 37 R CB -2.007 28.238 30.300 -0.093 0.000 1.156 37 R HN -0.800 7.213 8.270 -0.287 0.085 0.558 38 Y N 2.946 123.182 120.300 -0.107 0.000 2.411 38 Y HA -0.122 4.306 4.550 -0.203 0.000 0.333 38 Y C 0.553 176.333 175.900 -0.202 0.000 1.186 38 Y CA 1.034 59.002 58.100 -0.220 0.000 1.381 38 Y CB 0.363 38.575 38.460 -0.414 0.000 1.273 38 Y HN -0.570 7.711 8.280 0.002 0.000 0.546 39 E N 1.691 121.846 120.200 -0.074 0.000 2.214 39 E HA 0.671 5.144 4.350 -0.039 -0.147 0.274 39 E C -1.326 175.187 176.600 -0.144 0.000 0.977 39 E CA -1.593 54.756 56.400 -0.084 0.000 0.827 39 E CB 3.462 33.108 29.700 -0.090 0.000 1.130 39 E HN 0.430 8.741 8.360 -0.081 0.000 0.394 40 A N 3.472 126.206 122.820 -0.145 0.000 2.331 40 A HA 0.562 4.727 4.320 -0.258 0.000 0.320 40 A C -1.875 175.432 177.584 -0.462 0.000 1.138 40 A CA -1.772 50.078 52.037 -0.312 0.000 0.790 40 A CB 2.830 21.595 19.000 -0.392 0.000 1.206 40 A HN 0.983 9.089 8.150 -0.073 0.000 0.470 41 S N 4.363 119.783 115.700 -0.466 0.000 2.430 41 S HA 0.302 4.735 4.470 -0.289 -0.137 0.289 41 S C -1.204 173.105 174.600 -0.485 0.000 1.143 41 S CA -0.322 57.657 58.200 -0.369 0.000 1.067 41 S CB 0.245 63.312 63.200 -0.223 0.000 0.964 41 S HN 0.352 8.426 8.310 -0.393 0.000 0.485 42 F N 6.768 126.646 119.950 -0.119 0.000 2.361 42 F HA 0.427 5.104 4.527 -0.055 -0.183 0.364 42 F C -0.401 175.363 175.800 -0.059 0.000 1.120 42 F CA -1.119 56.845 58.000 -0.061 0.000 1.102 42 F CB 1.307 40.320 39.000 0.023 0.000 1.183 42 F HN 0.908 9.074 8.300 -0.023 0.120 0.476 43 K N 4.096 124.555 120.400 0.098 0.000 2.211 43 K HA 0.466 4.804 4.320 0.030 0.000 0.275 43 K C -1.951 174.703 176.600 0.091 0.000 1.024 43 K CA -3.734 52.587 56.287 0.057 0.000 0.887 43 K CB 2.319 34.831 32.500 0.020 0.000 1.084 43 K HN 0.937 9.127 8.250 0.077 0.106 0.463 44 P HA 0.063 4.549 4.420 0.110 0.000 0.271 44 P C 0.463 177.806 177.300 0.072 0.000 1.220 44 P CA -0.168 62.982 63.100 0.083 0.000 0.768 44 P CB 0.674 32.415 31.700 0.068 0.000 0.848 45 L N 2.678 123.951 121.223 0.083 0.000 2.131 45 L HA -0.357 4.020 4.340 0.062 0.000 0.210 45 L C 0.476 177.377 176.870 0.053 0.000 1.092 45 L CA 2.104 56.985 54.840 0.067 0.000 0.759 45 L CB -0.570 41.533 42.059 0.072 0.000 0.903 45 L HN 0.170 8.460 8.230 0.101 0.000 0.435 46 N N -5.564 113.169 118.700 0.055 0.000 2.362 46 N HA -0.061 4.703 4.740 0.040 0.000 0.204 46 N C 0.157 175.689 175.510 0.038 0.000 1.166 46 N CA -0.065 53.012 53.050 0.045 0.000 0.831 46 N CB -0.124 38.393 38.487 0.049 0.000 1.008 46 N HN -0.530 7.857 8.380 0.066 0.033 0.472 47 G N 0.022 108.844 108.800 0.036 0.000 2.767 47 G HA2 -0.297 3.677 3.960 0.023 0.000 0.686 47 G HA3 -0.297 3.677 3.960 0.023 0.000 0.686 47 G C -1.538 173.377 174.900 0.026 0.000 1.213 47 G CA -0.062 45.054 45.100 0.027 0.000 0.803 47 G HN -0.571 7.620 8.290 0.040 0.123 0.603 48 G N 0.155 108.965 108.800 0.017 0.000 2.368 48 G HA2 -0.167 3.799 3.960 0.010 0.000 0.302 48 G HA3 -0.167 3.804 3.960 0.018 0.000 0.302 48 G C -1.658 173.241 174.900 -0.002 0.000 1.329 48 G CA -0.594 44.513 45.100 0.012 0.000 0.935 48 G HN -0.061 8.237 8.290 0.012 0.000 0.590 49 L N 0.712 121.928 121.223 -0.012 0.000 2.416 49 L HA 0.063 4.385 4.340 -0.030 0.000 0.272 49 L C 0.249 177.091 176.870 -0.047 0.000 1.161 49 L CA -0.133 54.688 54.840 -0.031 0.000 0.845 49 L CB 0.689 42.726 42.059 -0.036 0.000 1.119 49 L HN 0.092 8.318 8.230 -0.006 0.000 0.464 50 E N 1.872 122.035 120.200 -0.061 0.000 2.376 50 E HA -0.196 4.242 4.350 -0.047 -0.117 0.266 50 E C -0.352 176.162 176.600 -0.143 0.000 1.009 50 E CA 0.666 57.019 56.400 -0.079 0.000 0.902 50 E CB 0.704 30.351 29.700 -0.088 0.000 0.972 50 E HN 0.217 8.543 8.360 -0.057 0.000 0.439 51 K N 7.617 127.919 120.400 -0.164 0.000 2.262 51 K HA 0.105 4.164 4.320 -0.434 0.000 0.288 51 K C -0.844 175.447 176.600 -0.514 0.000 1.090 51 K CA -0.816 55.224 56.287 -0.411 0.000 0.918 51 K CB -0.151 32.089 32.500 -0.434 0.000 1.139 51 K HN 0.822 8.930 8.250 -0.068 0.101 0.462 52 T N 8.014 122.271 114.554 -0.495 0.000 2.794 52 T HA 0.293 4.691 4.350 -0.273 -0.212 0.304 52 T C -0.750 173.711 174.700 -0.398 0.000 0.973 52 T CA 0.658 62.546 62.100 -0.353 0.000 0.972 52 T CB -0.026 68.711 68.868 -0.219 0.000 0.952 52 T HN 0.020 8.001 8.240 -0.432 0.000 0.509 53 F N 6.959 126.896 119.950 -0.023 0.000 2.422 53 F HA 0.201 4.690 4.527 -0.064 0.000 0.333 53 F C -0.312 175.422 175.800 -0.110 0.000 1.095 53 F CA -1.331 56.614 58.000 -0.092 0.000 1.038 53 F CB 2.328 41.165 39.000 -0.271 0.000 1.156 53 F HN 0.395 8.676 8.300 -0.030 0.000 0.483 54 R N 2.560 123.129 120.500 0.115 0.000 2.308 54 R HA 0.008 4.355 4.340 0.012 0.000 0.305 54 R C -1.093 175.233 176.300 0.044 0.000 1.053 54 R CA -0.023 56.103 56.100 0.043 0.000 0.957 54 R CB 0.482 30.800 30.300 0.030 0.000 1.022 54 R HN 0.329 8.703 8.270 0.174 0.000 0.461 55 L N 3.139 124.394 121.223 0.052 0.000 2.301 55 L HA 0.544 5.043 4.340 0.088 -0.106 0.264 55 L C -1.134 175.809 176.870 0.122 0.000 1.016 55 L CA -2.051 52.848 54.840 0.097 0.000 0.821 55 L CB 4.340 46.485 42.059 0.144 0.000 1.346 55 L HN 0.720 8.857 8.230 0.038 0.116 0.429 56 Q N -1.294 118.595 119.800 0.147 0.000 2.249 56 Q HA 0.126 4.539 4.340 0.122 0.000 0.226 56 Q C 1.568 177.713 176.000 0.242 0.000 0.983 56 Q CA -1.555 54.342 55.803 0.155 0.000 0.930 56 Q CB 1.322 30.134 28.738 0.124 0.000 1.193 56 Q HN 0.429 9.191 8.270 0.148 -0.404 0.508 57 A N 1.717 124.690 122.820 0.254 0.000 1.902 57 A HA -0.356 4.202 4.320 0.398 0.000 0.217 57 A C 2.124 179.842 177.584 0.222 0.000 1.181 57 A CA 4.144 56.358 52.037 0.295 0.000 0.623 57 A CB -0.366 18.786 19.000 0.253 0.000 0.818 57 A HN 0.693 8.961 8.150 0.197 0.000 0.443 58 Q N -3.511 116.387 119.800 0.164 0.000 2.224 58 Q HA -0.386 4.023 4.340 0.115 0.000 0.203 58 Q C 1.814 177.928 176.000 0.191 0.000 0.970 58 Q CA 2.637 58.526 55.803 0.144 0.000 0.865 58 Q CB -0.371 28.429 28.738 0.103 0.000 0.922 58 Q HN 0.403 8.762 8.270 0.148 0.000 0.445 59 Q N -1.494 118.425 119.800 0.198 0.000 2.123 59 Q HA -0.174 4.273 4.340 0.179 0.000 0.196 59 Q C 2.697 178.825 176.000 0.213 0.000 0.958 59 Q CA 2.468 58.391 55.803 0.199 0.000 0.841 59 Q CB 0.005 28.861 28.738 0.197 0.000 0.915 59 Q HN -0.740 7.499 8.270 0.199 0.150 0.455 60 Y N 1.911 122.278 120.300 0.111 0.000 2.274 60 Y HA -0.396 4.175 4.550 0.035 0.000 0.290 60 Y C 1.653 177.587 175.900 0.056 0.000 1.145 60 Y CA 2.588 60.722 58.100 0.057 0.000 1.203 60 Y CB 0.059 38.535 38.460 0.027 0.000 0.984 60 Y HN 0.433 8.923 8.280 0.351 0.000 0.533 61 H N -0.473 118.545 119.070 -0.086 0.000 2.559 61 H HA -0.156 4.217 4.556 -0.305 0.000 0.273 61 H C 0.043 175.306 175.328 -0.108 0.000 1.000 61 H CA 2.077 58.032 56.048 -0.155 0.000 1.195 61 H CB 0.069 29.808 29.762 -0.038 0.000 1.368 61 H HN -0.442 7.971 8.280 0.259 0.022 0.592 62 A N -1.768 121.009 122.820 -0.072 0.000 2.147 62 A HA 0.024 4.284 4.320 -0.101 0.000 0.211 62 A C -1.126 176.434 177.584 -0.040 0.000 1.160 62 A CA 0.737 52.748 52.037 -0.043 0.000 0.781 62 A CB 1.241 20.291 19.000 0.084 0.000 0.842 62 A HN -0.151 7.792 8.150 0.014 0.215 0.475 63 L N -7.273 113.897 121.223 -0.087 0.000 2.283 63 L HA 0.447 4.826 4.340 0.065 0.000 0.259 63 L C -1.422 175.345 176.870 -0.171 0.000 1.027 63 L CA -1.929 52.896 54.840 -0.025 0.000 0.828 63 L CB 2.236 44.331 42.059 0.060 0.000 1.380 63 L HN -0.948 7.139 8.230 -0.171 0.040 0.425 64 T N 1.195 115.700 114.554 -0.082 0.000 2.841 64 T HA 0.242 4.469 4.350 -0.204 0.000 0.283 64 T C -0.546 174.100 174.700 -0.091 0.000 1.000 64 T CA -0.861 61.169 62.100 -0.118 0.000 0.977 64 T CB 2.013 70.844 68.868 -0.062 0.000 0.979 64 T HN 0.133 8.395 8.240 0.037 0.000 0.446 65 V N 5.819 125.667 119.914 -0.109 0.000 2.529 65 V HA -0.525 3.631 4.120 -0.104 -0.098 0.292 65 V C 1.464 177.535 176.094 -0.038 0.000 1.028 65 V CA 1.388 63.642 62.300 -0.077 0.000 1.074 65 V CB -0.843 30.949 31.823 -0.052 0.000 0.958 65 V HN 0.584 8.692 8.190 -0.137 0.000 0.481 66 G N 9.116 117.902 108.800 -0.023 0.000 2.232 66 G HA2 -0.350 3.613 3.960 0.006 0.000 0.226 66 G HA3 -0.350 3.611 3.960 0.003 0.000 0.226 66 G C -1.016 173.911 174.900 0.045 0.000 0.996 66 G CA -0.252 44.852 45.100 0.007 0.000 0.626 66 G HN 0.906 9.063 8.290 -0.042 0.107 0.509 67 D N 3.803 124.244 120.400 0.069 0.000 2.367 67 D HA -0.047 4.654 4.640 0.101 0.000 0.255 67 D C -0.269 176.169 176.300 0.230 0.000 1.300 67 D CA -0.423 53.660 54.000 0.139 0.000 0.959 67 D CB -0.076 40.831 40.800 0.178 0.000 1.064 67 D HN -0.511 7.799 8.370 0.039 0.084 0.509 68 Q N 4.728 124.630 119.800 0.170 0.000 2.289 68 Q HA 0.124 4.797 4.340 0.239 -0.190 0.273 68 Q C -0.030 176.094 176.000 0.206 0.000 1.029 68 Q CA 0.783 56.702 55.803 0.194 0.000 0.896 68 Q CB 0.541 29.351 28.738 0.120 0.000 1.182 68 Q HN -0.296 8.044 8.270 0.116 0.000 0.385 69 G N 2.213 111.180 108.800 0.279 0.000 2.606 69 G HA2 0.585 4.564 3.960 0.033 0.000 0.300 69 G HA3 0.585 4.520 3.960 -0.042 0.000 0.300 69 G C -2.272 172.679 174.900 0.084 0.000 1.360 69 G CA -0.007 45.149 45.100 0.094 0.000 0.783 69 G HN 0.249 8.769 8.290 0.383 0.000 0.484 70 T N 2.193 116.679 114.554 -0.114 0.000 2.869 70 T HA -0.020 4.491 4.350 0.061 -0.125 0.295 70 T C -1.699 172.989 174.700 -0.020 0.000 0.987 70 T CA 1.232 63.308 62.100 -0.039 0.000 1.109 70 T CB 1.029 69.848 68.868 -0.082 0.000 0.932 70 T HN 0.016 8.113 8.240 -0.238 0.000 0.518 71 L N 6.650 127.964 121.223 0.152 0.000 2.333 71 L HA 0.414 4.890 4.340 0.225 0.000 0.280 71 L C -2.291 174.700 176.870 0.201 0.000 1.004 71 L CA -1.203 53.774 54.840 0.227 0.000 0.820 71 L CB 3.555 45.773 42.059 0.265 0.000 1.247 71 L HN 0.863 9.080 8.230 0.174 0.118 0.416 72 S N 8.197 123.924 115.700 0.045 0.000 2.423 72 S HA 0.514 5.093 4.470 -0.068 -0.149 0.317 72 S C -1.221 173.336 174.600 -0.071 0.000 1.065 72 S CA -1.106 57.057 58.200 -0.062 0.000 1.111 72 S CB -0.303 62.803 63.200 -0.156 0.000 0.968 72 S HN 0.710 9.006 8.310 -0.023 0.000 0.474 73 Y N 1.740 121.944 120.300 -0.159 0.000 2.615 73 Y HA 0.655 5.124 4.550 -0.255 -0.072 0.341 73 Y C -2.428 173.429 175.900 -0.071 0.000 1.089 73 Y CA -2.707 55.305 58.100 -0.147 0.000 1.049 73 Y CB 3.192 41.625 38.460 -0.046 0.000 1.296 73 Y HN 0.726 8.837 8.280 -0.281 0.000 0.470 74 K N 1.473 121.875 120.400 0.004 0.000 2.530 74 K HA 0.321 4.549 4.320 -0.153 0.000 0.230 74 K C 0.148 176.795 176.600 0.078 0.000 1.002 74 K CA -0.988 55.272 56.287 -0.044 0.000 1.014 74 K CB 0.653 33.124 32.500 -0.048 0.000 1.286 74 K HN 0.511 8.816 8.250 0.091 0.000 0.480 75 G N 7.488 116.357 108.800 0.115 0.000 2.609 75 G HA2 -0.389 3.675 3.960 0.173 0.000 0.288 75 G HA3 -0.389 3.650 3.960 0.131 0.000 0.288 75 G C -0.554 174.545 174.900 0.331 0.000 1.211 75 G CA 1.616 46.831 45.100 0.191 0.000 0.963 75 G HN 0.719 9.369 8.290 0.000 -0.359 0.541 76 T N 1.508 116.212 114.554 0.250 0.000 3.069 76 T HA -0.035 4.524 4.350 0.349 0.000 0.252 76 T C -0.418 174.480 174.700 0.329 0.000 1.053 76 T CA -0.429 61.848 62.100 0.294 0.000 0.964 76 T CB 0.441 69.429 68.868 0.200 0.000 1.005 76 T HN 0.053 8.402 8.240 0.182 0.000 0.532 77 R N 3.800 124.438 120.500 0.230 0.000 2.196 77 R HA 0.152 4.591 4.340 0.164 0.000 0.340 77 R C -1.881 174.455 176.300 0.059 0.000 1.043 77 R CA -1.148 55.037 56.100 0.141 0.000 0.883 77 R CB 0.824 31.172 30.300 0.079 0.000 1.078 77 R HN -0.709 7.522 8.270 0.212 0.165 0.462 78 F N 7.747 127.518 119.950 -0.297 0.000 2.504 78 F HA -0.093 4.105 4.527 -0.548 0.000 0.369 78 F C -1.322 174.320 175.800 -0.263 0.000 1.082 78 F CA 1.335 58.986 58.000 -0.582 0.000 1.216 78 F CB 0.646 38.907 39.000 -1.231 0.000 1.108 78 F HN 0.475 8.786 8.300 0.018 0.000 0.554 79 V N 8.281 127.682 119.914 -0.854 0.000 2.599 79 V HA 0.339 4.212 4.120 -0.411 0.000 0.237 79 V C -0.543 174.995 176.094 -0.927 0.000 1.081 79 V CA 0.662 62.577 62.300 -0.642 0.000 1.107 79 V CB 1.295 32.906 31.823 -0.354 0.000 0.808 79 V HN 0.130 7.828 8.190 -0.820 0.000 0.486 80 G N -4.271 103.881 108.800 -1.081 0.000 2.601 80 G HA2 0.068 3.596 3.960 -0.719 0.000 0.291 80 G HA3 0.068 3.816 3.960 -0.352 0.000 0.291 80 G C -3.412 171.300 174.900 -0.314 0.000 1.456 80 G CA 0.221 44.913 45.100 -0.679 0.000 0.804 80 G HN -0.495 7.221 8.290 -0.956 0.000 0.499 81 F N 1.692 121.588 119.950 -0.090 0.000 2.458 81 F HA 0.572 5.084 4.527 -0.024 0.000 0.336 81 F C -1.445 174.377 175.800 0.037 0.000 1.114 81 F CA -1.815 56.211 58.000 0.042 0.000 0.987 81 F CB 3.329 42.473 39.000 0.241 0.000 1.130 81 F HN -0.002 8.436 8.300 0.230 0.000 0.458 82 V N 10.020 129.501 119.914 -0.722 0.000 2.275 82 V HA 0.194 4.094 4.120 -0.366 0.000 0.272 82 V C -1.573 174.042 176.094 -0.799 0.000 1.028 82 V CA -1.568 60.396 62.300 -0.560 0.000 0.810 82 V CB -0.008 31.638 31.823 -0.295 0.000 1.043 82 V HN 1.124 8.760 8.190 -0.754 0.101 0.453 83 S N 5.263 120.571 115.700 -0.654 0.000 2.562 83 S HA -0.062 4.134 4.470 -0.457 0.000 0.281 83 S C 0.712 175.197 174.600 -0.191 0.000 1.333 83 S CA 0.142 58.123 58.200 -0.365 0.000 1.052 83 S CB 0.674 63.831 63.200 -0.071 0.000 0.884 83 S HN 0.201 8.233 8.310 -0.462 0.000 0.506 84 R N 5.774 126.210 120.500 -0.106 0.000 2.066 84 R HA -0.133 4.160 4.340 -0.079 0.000 0.232 84 R C 0.751 177.023 176.300 -0.047 0.000 1.131 84 R CA 2.363 58.425 56.100 -0.063 0.000 0.955 84 R CB 0.350 30.636 30.300 -0.024 0.000 0.851 84 R HN 0.618 8.846 8.270 -0.070 0.000 0.432 85 T N 0.628 115.162 114.554 -0.032 0.000 3.155 85 T HA 0.383 4.708 4.350 -0.041 0.000 0.384 85 T C -2.380 172.296 174.700 -0.040 0.000 1.351 85 T CA -2.839 59.240 62.100 -0.035 0.000 1.198 85 T CB 0.394 69.249 68.868 -0.022 0.000 1.106 85 T HN -0.342 7.887 8.240 -0.019 0.000 0.564 86 P HA 0.016 4.420 4.420 -0.026 0.000 0.270 86 P C 0.547 177.806 177.300 -0.068 0.000 1.227 86 P CA -0.439 62.633 63.100 -0.047 0.000 0.788 86 P CB 0.792 32.462 31.700 -0.049 0.000 0.926 87 D N 0.906 121.270 120.400 -0.061 0.000 2.133 87 D HA -0.427 4.168 4.640 -0.074 0.000 0.195 87 D C 1.875 178.107 176.300 -0.114 0.000 0.997 87 D CA 3.780 57.735 54.000 -0.076 0.000 0.840 87 D CB 0.026 40.789 40.800 -0.063 0.000 0.947 87 D HN 0.654 8.998 8.370 -0.044 0.000 0.452 88 N N -3.507 115.122 118.700 -0.119 0.000 2.515 88 N HA -0.165 4.589 4.740 -0.184 -0.124 0.185 88 N C 0.866 176.183 175.510 -0.321 0.000 1.109 88 N CA 1.681 54.622 53.050 -0.181 0.000 0.903 88 N CB 0.164 38.583 38.487 -0.113 0.000 0.969 88 N HN -0.018 8.298 8.380 -0.086 0.012 0.450 89 E N -2.454 117.584 120.200 -0.270 0.000 2.478 89 E HA -0.146 3.951 4.350 -0.423 0.000 0.194 89 E C -0.091 176.235 176.600 -0.458 0.000 1.045 89 E CA 1.235 57.434 56.400 -0.335 0.000 0.868 89 E CB 0.182 29.799 29.700 -0.138 0.000 0.885 89 E HN -0.389 7.693 8.360 -0.179 0.171 0.505 90 L N -1.114 119.892 121.223 -0.363 0.000 2.515 90 L HA 0.139 4.362 4.340 -0.195 0.000 0.202 90 L C -0.169 176.547 176.870 -0.257 0.000 1.056 90 L CA 1.165 55.856 54.840 -0.248 0.000 0.847 90 L CB 2.274 44.269 42.059 -0.107 0.000 1.131 90 L HN -0.503 7.379 8.230 -0.281 0.180 0.484 91 E N -0.250 119.818 120.200 -0.221 0.000 1.791 91 E HA -0.014 4.335 4.350 -0.002 0.000 0.263 91 E C -0.850 175.644 176.600 -0.176 0.000 1.213 91 E CA -1.036 55.306 56.400 -0.098 0.000 0.991 91 E CB -1.201 28.476 29.700 -0.038 0.000 1.068 91 E HN 0.123 8.244 8.360 -0.207 0.115 0.417 92 H N 3.702 122.753 119.070 -0.031 0.000 2.505 92 H HA 0.159 4.528 4.556 -0.313 0.000 0.358 92 H C 0.612 175.947 175.328 0.012 0.000 1.304 92 H CA -0.032 55.942 56.048 -0.123 0.000 1.393 92 H CB 2.395 32.113 29.762 -0.073 0.000 1.591 92 H HN -0.594 7.729 8.280 0.071 0.000 0.595 93 H N -1.431 117.828 119.070 0.315 0.000 2.535 93 H HA -0.063 4.603 4.556 0.184 0.000 0.273 93 H C -0.341 175.197 175.328 0.350 0.000 0.983 93 H CA 1.437 57.635 56.048 0.250 0.000 1.238 93 H CB 0.553 30.423 29.762 0.179 0.000 1.412 93 H HN 0.352 8.693 8.280 0.101 0.000 0.562 94 H N -0.532 118.679 119.070 0.235 0.000 2.552 94 H HA 0.082 4.703 4.556 0.107 0.000 0.311 94 H C -0.719 174.685 175.328 0.128 0.000 1.071 94 H CA -0.524 55.595 56.048 0.117 0.000 1.307 94 H CB 0.226 29.987 29.762 -0.001 0.000 1.416 94 H HN -0.275 8.214 8.280 0.404 0.033 0.464 95 H N 2.312 121.358 119.070 -0.039 0.000 2.834 95 H HA 0.291 4.844 4.556 -0.005 0.000 0.369 95 H C -0.552 174.669 175.328 -0.179 0.000 1.174 95 H CA -0.498 55.519 56.048 -0.052 0.000 1.165 95 H CB 2.673 32.436 29.762 0.001 0.000 1.820 95 H HN 0.457 8.802 8.280 0.108 0.000 0.558 96 H N -0.679 118.479 119.070 0.147 0.000 2.681 96 H HA 0.076 4.687 4.556 0.092 0.000 0.268 96 H C -0.449 174.999 175.328 0.200 0.000 0.967 96 H CA 0.393 56.514 56.048 0.123 0.000 1.233 96 H CB 1.251 31.059 29.762 0.077 0.000 1.445 96 H HN 0.301 8.674 8.280 0.156 0.000 0.494 97 H N 0.000 119.218 119.070 0.247 0.000 2.539 97 H HA 0.000 4.645 4.556 0.148 0.000 0.296 97 H CA 0.000 56.169 56.048 0.202 0.000 1.023 97 H CB 0.000 29.849 29.762 0.144 0.000 1.292 97 H HN 0.000 8.510 8.280 0.383 0.000 0.496