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 1j8c_12_A DATA FIRST_RESID 1 DATA SEQUENCE MAENGESSGP PRPSRGPAAA QGSAAAPAEP KIIKVTVKTP KEKEEFAVPE DATA SEQUENCE NSSVQQFKEA ISKRFKSQTD QLVLIFAGKI LKDQDTLIQH GIHDGLTVHL DATA SEQUENCE VIK 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 A N 2.023 124.843 122.820 -0.000 0.000 2.290 2 A HA 0.244 4.564 4.320 -0.000 0.000 0.310 2 A C -1.166 176.418 177.584 -0.000 0.000 1.202 2 A CA -0.423 51.614 52.037 -0.000 0.000 0.837 2 A CB 0.719 19.719 19.000 -0.000 0.000 1.139 2 A HN -0.100 8.050 8.150 -0.000 0.000 0.509 3 E N 1.254 121.454 120.200 -0.000 0.000 2.217 3 E HA -0.170 4.180 4.350 0.000 0.000 0.279 3 E C -0.437 176.164 176.600 0.000 0.000 1.068 3 E CA -0.552 55.848 56.400 0.000 0.000 0.882 3 E CB 0.434 30.134 29.700 0.000 0.000 1.039 3 E HN 0.255 8.615 8.360 -0.000 0.000 0.418 4 N N 5.167 123.867 118.700 0.000 0.000 2.427 4 N HA -0.187 4.553 4.740 0.000 0.000 0.269 4 N C -0.228 175.282 175.510 0.000 0.000 1.235 4 N CA 0.952 54.002 53.050 0.000 0.000 0.934 4 N CB 0.068 38.555 38.487 0.000 0.000 1.121 4 N HN 0.271 8.651 8.380 0.000 0.000 0.480 5 G N 4.315 113.115 108.800 0.000 0.000 2.667 5 G HA2 -0.154 3.806 3.960 0.000 0.000 0.081 5 G HA3 -0.154 3.806 3.960 0.000 0.000 0.081 5 G C -1.415 173.485 174.900 0.000 0.000 1.105 5 G CA -0.058 45.042 45.100 0.000 0.000 1.326 5 G HN 0.247 8.537 8.290 0.000 0.000 0.603 6 E N 1.296 121.496 120.200 0.000 0.000 2.410 6 E HA -0.038 4.312 4.350 0.000 0.000 0.255 6 E C -0.720 175.880 176.600 0.000 0.000 1.194 6 E CA -0.113 56.287 56.400 0.000 0.000 0.955 6 E CB 0.928 30.628 29.700 0.000 0.000 0.988 6 E HN 0.011 8.371 8.360 0.000 0.000 0.461 7 S N 0.072 115.772 115.700 0.000 0.000 2.560 7 S HA 0.113 4.583 4.470 -0.000 0.000 0.227 7 S C -0.588 174.012 174.600 -0.000 0.000 1.280 7 S CA -0.459 57.741 58.200 -0.000 0.000 1.260 7 S CB -0.422 62.778 63.200 -0.000 0.000 1.002 7 S HN 0.188 8.498 8.310 0.000 0.000 0.509 8 S N 2.803 118.503 115.700 -0.000 0.000 2.457 8 S HA 0.251 4.721 4.470 -0.000 0.000 0.237 8 S C -0.329 174.271 174.600 -0.000 0.000 1.213 8 S CA -0.300 57.900 58.200 -0.000 0.000 1.218 8 S CB 0.141 63.341 63.200 -0.000 0.000 0.922 8 S HN -0.299 7.946 8.310 -0.000 0.064 0.488 9 G N 1.918 110.718 108.800 -0.000 0.000 2.641 9 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 9 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 9 G C -2.586 172.314 174.900 -0.000 0.000 1.315 9 G CA -0.789 44.310 45.100 -0.000 0.000 0.907 9 G HN -0.170 8.059 8.290 -0.000 0.061 0.572 10 P HA 0.297 4.717 4.420 -0.000 0.000 0.274 10 P C -2.305 174.995 177.300 -0.000 0.000 1.256 10 P CA -1.446 61.654 63.100 -0.000 0.000 0.795 10 P CB -0.134 31.566 31.700 -0.000 0.000 1.038 11 P HA 0.110 4.530 4.420 -0.000 0.000 0.276 11 P C -0.254 177.046 177.300 -0.000 0.000 1.235 11 P CA -0.510 62.590 63.100 -0.000 0.000 0.772 11 P CB 1.090 32.790 31.700 0.000 0.000 0.871 12 R N 1.779 122.279 120.500 -0.000 0.000 2.062 12 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 12 R C -0.693 175.607 176.300 -0.000 0.000 1.136 12 R CA 3.113 59.212 56.100 -0.000 0.000 0.948 12 R CB -1.437 28.863 30.300 -0.000 0.000 0.845 12 R HN 0.264 8.534 8.270 -0.000 0.000 0.430 13 P HA 0.088 4.508 4.420 0.000 0.000 0.235 13 P C -1.032 176.268 177.300 0.000 0.000 1.765 13 P CA -0.506 62.594 63.100 0.000 0.000 1.034 13 P CB -1.852 29.848 31.700 0.000 0.000 1.984 14 S N 1.809 117.509 115.700 -0.000 0.000 2.580 14 S HA -0.208 4.262 4.470 0.000 0.000 0.266 14 S C 1.125 175.725 174.600 0.000 0.000 1.354 14 S CA -0.248 57.952 58.200 0.000 0.000 1.008 14 S CB 0.969 64.169 63.200 -0.000 0.000 0.898 14 S HN -0.036 8.216 8.310 -0.000 0.058 0.555 15 R N 0.248 120.748 120.500 0.000 0.000 2.081 15 R HA -0.122 4.218 4.340 0.001 0.000 0.235 15 R C 0.658 176.959 176.300 0.000 0.000 1.131 15 R CA 1.096 57.197 56.100 0.001 0.000 0.960 15 R CB -0.022 30.279 30.300 0.001 0.000 0.856 15 R HN 0.284 8.554 8.270 0.000 0.000 0.436 16 G N -0.792 108.008 108.800 0.000 0.000 2.644 16 G HA2 0.231 4.190 3.960 -0.000 0.000 0.300 16 G HA3 0.231 4.190 3.960 -0.000 0.000 0.300 16 G C -1.685 173.215 174.900 -0.001 0.000 1.395 16 G CA -1.587 43.513 45.100 -0.000 0.000 0.964 16 G HN -0.384 7.906 8.290 -0.000 0.000 0.511 17 P HA -0.044 4.375 4.420 -0.001 0.000 0.222 17 P C 0.297 177.596 177.300 -0.001 0.000 1.153 17 P CA 0.376 63.475 63.100 -0.001 0.000 0.798 17 P CB 0.677 32.377 31.700 -0.001 0.000 0.796 18 A N 0.726 123.545 122.820 -0.002 0.000 3.117 18 A HA 0.104 4.423 4.320 -0.002 0.000 0.255 18 A C -0.887 176.696 177.584 -0.002 0.000 1.583 18 A CA -1.061 50.975 52.037 -0.002 0.000 1.234 18 A CB -1.715 17.283 19.000 -0.003 0.000 1.076 18 A HN 0.062 8.188 8.150 -0.001 0.024 0.653 19 A N -0.163 122.656 122.820 -0.002 0.000 2.279 19 A HA 0.217 4.537 4.320 -0.002 0.000 0.303 19 A C -1.038 176.545 177.584 -0.002 0.000 1.108 19 A CA -0.275 51.761 52.037 -0.001 0.000 0.830 19 A CB 1.240 20.240 19.000 -0.001 0.000 1.106 19 A HN -0.584 7.478 8.150 -0.001 0.087 0.493 20 A N 0.157 122.976 122.820 -0.002 0.000 2.355 20 A HA 0.223 4.542 4.320 -0.002 0.000 0.317 20 A C -0.446 177.137 177.584 -0.001 0.000 1.094 20 A CA -0.308 51.728 52.037 -0.002 0.000 0.764 20 A CB 1.113 20.112 19.000 -0.002 0.000 1.230 20 A HN 0.148 8.297 8.150 -0.002 0.000 0.448 21 Q N 1.431 121.231 119.800 -0.001 0.000 2.387 21 Q HA -0.053 4.287 4.340 -0.001 0.000 0.212 21 Q C 0.421 176.421 176.000 -0.001 0.000 0.925 21 Q CA 0.044 55.846 55.803 -0.001 0.000 0.901 21 Q CB 0.453 29.191 28.738 -0.001 0.000 1.020 21 Q HN 0.506 8.775 8.270 -0.001 0.000 0.545 22 G N 0.106 108.905 108.800 -0.001 0.000 2.510 22 G HA2 0.043 4.002 3.960 -0.001 0.000 0.280 22 G HA3 0.043 4.002 3.960 -0.001 0.000 0.280 22 G C -0.764 174.136 174.900 -0.001 0.000 1.386 22 G CA -0.785 44.314 45.100 -0.001 0.000 1.047 22 G HN -0.192 8.097 8.290 -0.001 0.000 0.527 23 S N 0.893 116.592 115.700 -0.001 0.000 2.564 23 S HA -0.003 4.466 4.470 -0.001 0.000 0.278 23 S C 0.250 174.849 174.600 -0.002 0.000 1.333 23 S CA -0.003 58.196 58.200 -0.001 0.000 1.048 23 S CB 0.565 63.764 63.200 -0.001 0.000 0.900 23 S HN 0.065 8.374 8.310 -0.001 0.000 0.505 24 A N 5.374 128.192 122.820 -0.002 0.000 2.272 24 A HA 0.202 4.521 4.320 -0.002 0.000 0.275 24 A C -1.215 176.367 177.584 -0.002 0.000 1.096 24 A CA 0.059 52.094 52.037 -0.002 0.000 0.822 24 A CB 0.904 19.903 19.000 -0.002 0.000 1.088 24 A HN 0.185 8.334 8.150 -0.002 0.000 0.495 25 A N -0.239 122.579 122.820 -0.003 0.000 1.878 25 A HA 0.655 4.973 4.320 -0.002 0.000 0.201 25 A C 0.251 177.833 177.584 -0.003 0.000 1.831 25 A CA 1.158 53.194 52.037 -0.003 0.000 1.050 25 A CB 0.557 19.555 19.000 -0.003 0.000 1.063 25 A HN 1.016 9.164 8.150 -0.003 0.000 0.588 26 A N 1.524 124.342 122.820 -0.004 0.000 2.745 26 A HA 0.249 4.566 4.320 -0.005 0.000 0.301 26 A C -2.761 174.819 177.584 -0.006 0.000 1.188 26 A CA -0.888 51.146 52.037 -0.005 0.000 0.746 26 A CB -0.137 18.860 19.000 -0.005 0.000 1.207 26 A HN -0.042 8.105 8.150 -0.004 0.000 0.432 27 P HA 0.038 4.454 4.420 -0.006 0.000 0.275 27 P C -1.298 175.997 177.300 -0.008 0.000 1.227 27 P CA -0.300 62.796 63.100 -0.006 0.000 0.781 27 P CB 0.981 32.678 31.700 -0.006 0.000 0.906 28 A N 2.600 125.415 122.820 -0.010 0.000 2.277 28 A HA 0.170 4.481 4.320 -0.014 0.000 0.318 28 A C -1.225 176.351 177.584 -0.013 0.000 1.339 28 A CA -0.214 51.815 52.037 -0.013 0.000 0.875 28 A CB 0.654 19.645 19.000 -0.014 0.000 1.158 28 A HN 0.160 8.305 8.150 -0.009 0.000 0.514 29 E N 1.512 121.704 120.200 -0.014 0.000 2.063 29 E HA 0.060 4.402 4.350 -0.014 0.000 0.261 29 E C -2.240 174.352 176.600 -0.013 0.000 1.078 29 E CA 0.809 57.202 56.400 -0.013 0.000 1.828 29 E CB 0.686 30.381 29.700 -0.009 0.000 3.457 29 E HN 0.353 8.704 8.360 -0.014 0.000 1.008 30 P HA 0.132 4.545 4.420 -0.010 0.000 0.249 30 P C -1.008 176.284 177.300 -0.014 0.000 1.593 30 P CA -0.362 62.732 63.100 -0.011 0.000 0.896 30 P CB -1.045 30.650 31.700 -0.008 0.000 1.581 31 K N 1.284 121.672 120.400 -0.019 0.000 2.408 31 K HA -0.123 4.186 4.320 -0.017 0.000 0.231 31 K C -1.081 175.504 176.600 -0.024 0.000 1.261 31 K CA -0.269 56.005 56.287 -0.021 0.000 1.193 31 K CB -1.424 31.059 32.500 -0.028 0.000 1.431 31 K HN -0.772 7.347 8.250 -0.020 0.119 0.243 32 I N 1.170 121.728 120.570 -0.019 0.000 2.818 32 I HA -0.301 4.100 4.170 -0.026 -0.247 0.285 32 I C 0.719 176.822 176.117 -0.022 0.000 1.160 32 I CA 0.467 61.754 61.300 -0.021 0.000 1.370 32 I CB -1.849 36.143 38.000 -0.014 0.000 1.440 32 I HN 0.384 8.523 8.210 -0.015 0.061 0.555 33 I N 3.641 124.189 120.570 -0.036 0.000 2.488 33 I HA 0.368 4.531 4.170 -0.012 0.000 0.299 33 I C -1.563 174.536 176.117 -0.030 0.000 0.984 33 I CA -1.532 59.751 61.300 -0.029 0.000 1.250 33 I CB 2.302 40.275 38.000 -0.045 0.000 1.389 33 I HN -0.220 7.961 8.210 -0.049 0.000 0.488 34 K N 3.714 124.113 120.400 -0.002 0.000 2.143 34 K HA 0.319 4.876 4.320 0.014 -0.229 0.272 34 K C -1.074 175.541 176.600 0.025 0.000 1.001 34 K CA -0.188 56.109 56.287 0.016 0.000 0.915 34 K CB 1.377 33.897 32.500 0.033 0.000 1.047 34 K HN 0.248 8.504 8.250 0.010 0.000 0.458 35 V N 4.394 124.338 119.914 0.050 0.000 2.409 35 V HA 0.218 4.383 4.120 0.075 0.000 0.290 35 V C -1.199 175.016 176.094 0.202 0.000 1.017 35 V CA -0.900 61.447 62.300 0.078 0.000 0.841 35 V CB 2.531 34.291 31.823 -0.105 0.000 1.003 35 V HN 0.346 8.789 8.190 0.081 -0.205 0.426 36 T N 10.933 125.595 114.554 0.180 0.000 2.747 36 T HA 0.162 4.641 4.350 0.215 0.000 0.301 36 T C -1.377 173.441 174.700 0.197 0.000 0.952 36 T CA 0.692 62.905 62.100 0.188 0.000 0.983 36 T CB -0.350 68.596 68.868 0.129 0.000 0.930 36 T HN 0.348 8.680 8.240 0.153 0.000 0.494 37 V N 7.977 128.036 119.914 0.242 0.000 2.432 37 V HA 0.002 4.206 4.120 0.139 0.000 0.275 37 V C -1.320 174.841 176.094 0.113 0.000 1.043 37 V CA -0.168 62.235 62.300 0.171 0.000 0.925 37 V CB 0.855 32.785 31.823 0.179 0.000 0.985 37 V HN 0.038 8.417 8.190 0.316 0.000 0.466 38 K N 7.616 128.014 120.400 -0.002 0.000 2.307 38 K HA 0.488 4.805 4.320 -0.005 0.000 0.263 38 K C -1.174 175.342 176.600 -0.140 0.000 0.973 38 K CA -1.274 54.959 56.287 -0.089 0.000 0.846 38 K CB 2.153 34.492 32.500 -0.268 0.000 1.100 38 K HN -0.213 8.025 8.250 -0.021 0.000 0.438 39 T N 0.948 115.463 114.554 -0.065 0.000 2.930 39 T HA 0.540 4.783 4.350 -0.178 0.000 0.290 39 T C -1.522 173.148 174.700 -0.049 0.000 1.052 39 T CA -3.369 58.657 62.100 -0.123 0.000 1.017 39 T CB 1.152 69.882 68.868 -0.229 0.000 1.137 39 T HN 0.388 8.647 8.240 0.031 0.000 0.511 40 P HA 0.149 4.567 4.420 -0.002 0.000 0.232 40 P C -1.188 176.128 177.300 0.026 0.000 1.738 40 P CA 0.468 63.562 63.100 -0.009 0.000 0.948 40 P CB -1.051 30.640 31.700 -0.014 0.000 1.943 41 K N -1.249 119.186 120.400 0.058 0.000 2.256 41 K HA 0.027 4.385 4.320 0.064 0.000 0.130 41 K C -1.556 175.106 176.600 0.104 0.000 2.157 41 K CA 0.686 57.027 56.287 0.090 0.000 1.240 41 K CB 1.993 34.577 32.500 0.139 0.000 2.378 41 K HN 0.574 8.779 8.250 0.054 0.077 0.491 42 E N -2.976 117.310 120.200 0.144 0.000 2.357 42 E HA 0.280 4.678 4.350 0.079 0.000 0.264 42 E C -2.579 174.113 176.600 0.154 0.000 1.164 42 E CA -0.631 55.843 56.400 0.124 0.000 0.893 42 E CB 3.030 32.795 29.700 0.108 0.000 1.619 42 E HN -0.654 7.811 8.360 0.174 0.000 0.464 43 K N -0.893 119.584 120.400 0.128 0.000 2.535 43 K HA 0.651 5.227 4.320 0.184 -0.146 0.250 43 K C -1.296 175.394 176.600 0.149 0.000 0.948 43 K CA -0.721 55.652 56.287 0.142 0.000 0.796 43 K CB 2.687 35.236 32.500 0.082 0.000 1.216 43 K HN 0.116 8.421 8.250 0.091 0.000 0.432 44 E N 4.327 124.667 120.200 0.233 0.000 2.275 44 E HA 0.214 4.643 4.350 0.131 0.000 0.270 44 E C -1.472 175.353 176.600 0.374 0.000 0.882 44 E CA -0.719 55.823 56.400 0.237 0.000 0.758 44 E CB 3.569 33.415 29.700 0.244 0.000 1.195 44 E HN -0.018 8.525 8.360 0.304 0.000 0.419 45 E N 4.661 125.013 120.200 0.254 0.000 2.283 45 E HA 0.432 5.200 4.350 0.372 -0.195 0.271 45 E C -1.131 175.676 176.600 0.345 0.000 1.031 45 E CA -1.060 55.522 56.400 0.304 0.000 0.868 45 E CB 1.415 31.200 29.700 0.141 0.000 1.094 45 E HN 0.284 8.724 8.360 0.134 0.000 0.401 46 F N 3.118 123.148 119.950 0.133 0.000 2.532 46 F HA 0.163 4.765 4.527 0.125 0.000 0.321 46 F C -1.746 174.060 175.800 0.010 0.000 1.089 46 F CA -0.947 57.133 58.000 0.132 0.000 0.926 46 F CB 3.852 43.070 39.000 0.363 0.000 1.168 46 F HN 0.765 9.246 8.300 0.500 0.119 0.459 47 A N 3.720 126.586 122.820 0.076 0.000 2.249 47 A HA 0.331 4.656 4.320 0.008 0.000 0.314 47 A C -1.166 176.431 177.584 0.021 0.000 1.290 47 A CA -1.228 50.821 52.037 0.020 0.000 0.893 47 A CB 0.697 19.689 19.000 -0.014 0.000 1.165 47 A HN 0.229 8.375 8.150 -0.006 0.000 0.530 48 V N -0.592 119.302 119.914 -0.033 0.000 2.769 48 V HA 0.553 4.680 4.120 0.012 0.000 0.312 48 V C -1.947 174.124 176.094 -0.039 0.000 1.061 48 V CA -4.220 58.054 62.300 -0.042 0.000 0.931 48 V CB 2.539 34.265 31.823 -0.162 0.000 1.010 48 V HN -0.038 8.116 8.190 -0.060 0.000 0.433 49 P HA 0.130 4.540 4.420 -0.017 0.000 0.228 49 P C -0.758 176.526 177.300 -0.028 0.000 1.748 49 P CA -0.752 62.338 63.100 -0.017 0.000 0.909 49 P CB -1.719 29.980 31.700 -0.003 0.000 1.882 50 E N 0.563 120.736 120.200 -0.046 0.000 4.088 50 E HA -0.667 3.641 4.350 -0.069 0.000 0.202 50 E C 0.556 177.127 176.600 -0.048 0.000 1.260 50 E CA 3.458 59.825 56.400 -0.054 0.000 2.208 50 E CB -1.533 28.142 29.700 -0.041 0.000 1.870 50 E HN 0.295 8.533 8.360 -0.055 0.090 0.304 51 N N 0.734 119.416 118.700 -0.030 0.000 2.322 51 N HA -0.340 4.386 4.740 -0.024 0.000 0.189 51 N C 0.328 175.831 175.510 -0.012 0.000 1.012 51 N CA 1.826 54.864 53.050 -0.020 0.000 0.880 51 N CB -0.006 38.475 38.487 -0.010 0.000 0.967 51 N HN 0.050 8.390 8.380 -0.026 0.024 0.439 52 S N 0.065 115.757 115.700 -0.013 0.000 2.711 52 S HA -0.155 4.336 4.470 0.035 0.000 0.335 52 S C -0.464 174.143 174.600 0.011 0.000 1.175 52 S CA 0.959 59.166 58.200 0.011 0.000 1.372 52 S CB -0.604 62.597 63.200 0.001 0.000 1.337 52 S HN -0.196 8.040 8.310 -0.023 0.060 0.572 53 S N 5.457 121.175 115.700 0.031 0.000 2.617 53 S HA -0.079 4.396 4.470 0.009 0.000 0.255 53 S C 1.064 175.723 174.600 0.099 0.000 1.318 53 S CA 0.677 58.898 58.200 0.035 0.000 0.978 53 S CB 0.715 63.930 63.200 0.026 0.000 0.961 53 S HN -0.228 8.101 8.310 0.031 0.000 0.582 54 V N 1.207 121.179 119.914 0.097 0.000 2.427 54 V HA -0.394 3.909 4.120 0.306 0.000 0.248 54 V C 1.693 177.847 176.094 0.100 0.000 1.051 54 V CA 4.922 67.316 62.300 0.157 0.000 1.048 54 V CB -0.184 31.697 31.823 0.097 0.000 0.666 54 V HN 0.670 8.893 8.190 0.055 0.000 0.456 55 Q N -0.297 119.538 119.800 0.057 0.000 2.077 55 Q HA -0.422 3.926 4.340 0.013 0.000 0.206 55 Q C 2.109 178.133 176.000 0.040 0.000 0.989 55 Q CA 3.877 59.698 55.803 0.031 0.000 0.853 55 Q CB -0.733 28.020 28.738 0.024 0.000 0.907 55 Q HN 0.119 8.418 8.270 0.049 0.000 0.418 56 Q N -1.367 118.477 119.800 0.072 0.000 2.062 56 Q HA -0.221 4.154 4.340 0.057 0.000 0.196 56 Q C 2.081 178.160 176.000 0.131 0.000 0.967 56 Q CA 2.872 58.727 55.803 0.086 0.000 0.832 56 Q CB -0.548 28.246 28.738 0.094 0.000 0.899 56 Q HN -0.434 7.883 8.270 0.078 0.000 0.442 57 F N 1.276 121.223 119.950 -0.004 0.000 2.075 57 F HA -0.325 4.205 4.527 0.005 0.000 0.297 57 F C 1.003 176.764 175.800 -0.066 0.000 1.113 57 F CA 2.616 60.602 58.000 -0.023 0.000 1.218 57 F CB 0.052 39.037 39.000 -0.026 0.000 0.984 57 F HN -0.033 8.437 8.300 0.283 0.000 0.472 58 K N -2.230 118.029 120.400 -0.235 0.000 2.211 58 K HA -0.412 3.560 4.320 -0.579 0.000 0.204 58 K C 2.347 178.798 176.600 -0.248 0.000 1.047 58 K CA 2.974 59.054 56.287 -0.344 0.000 0.935 58 K CB -0.872 31.542 32.500 -0.143 0.000 0.728 58 K HN 0.521 8.650 8.250 0.023 0.134 0.452 59 E N -1.304 118.817 120.200 -0.131 0.000 2.299 59 E HA -0.172 4.131 4.350 -0.078 0.000 0.193 59 E C 1.078 177.639 176.600 -0.066 0.000 0.998 59 E CA 1.971 58.326 56.400 -0.075 0.000 0.851 59 E CB -0.065 29.621 29.700 -0.022 0.000 0.795 59 E HN -0.573 7.612 8.360 -0.079 0.128 0.492 60 A N 0.078 122.850 122.820 -0.080 0.000 1.898 60 A HA -0.252 4.101 4.320 0.056 0.000 0.216 60 A C 1.662 179.226 177.584 -0.033 0.000 1.181 60 A CA 3.057 55.095 52.037 0.001 0.000 0.620 60 A CB -0.584 18.474 19.000 0.097 0.000 0.819 60 A HN -0.426 7.502 8.150 -0.109 0.156 0.442 61 I N -2.362 118.071 120.570 -0.228 0.000 2.286 61 I HA -0.588 3.587 4.170 0.009 0.000 0.248 61 I C 1.838 177.975 176.117 0.032 0.000 1.115 61 I CA 3.618 64.846 61.300 -0.120 0.000 1.392 61 I CB -0.246 37.541 38.000 -0.356 0.000 1.065 61 I HN -0.463 7.496 8.210 -0.418 0.000 0.418 62 S N 0.347 116.023 115.700 -0.040 0.000 2.365 62 S HA -0.441 4.087 4.470 -0.004 -0.061 0.225 62 S C 1.603 176.231 174.600 0.046 0.000 1.039 62 S CA 3.222 61.421 58.200 -0.002 0.000 1.033 62 S CB 0.040 63.221 63.200 -0.031 0.000 0.887 62 S HN -0.431 7.805 8.310 -0.104 0.011 0.447 63 K N 0.813 121.240 120.400 0.045 0.000 2.001 63 K HA -0.198 4.147 4.320 0.043 0.000 0.208 63 K C 2.275 178.921 176.600 0.076 0.000 1.048 63 K CA 2.073 58.393 56.287 0.055 0.000 0.932 63 K CB -0.181 32.350 32.500 0.051 0.000 0.715 63 K HN -0.738 7.530 8.250 0.029 0.000 0.437 64 R N -2.646 117.917 120.500 0.106 0.000 2.057 64 R HA -0.127 4.249 4.340 0.059 0.000 0.229 64 R C 1.956 178.307 176.300 0.084 0.000 1.136 64 R CA 2.226 58.385 56.100 0.098 0.000 0.952 64 R CB 0.018 30.424 30.300 0.177 0.000 0.848 64 R HN -0.583 7.758 8.270 0.118 0.000 0.430 65 F N -1.040 118.937 119.950 0.044 0.000 2.186 65 F HA -0.180 4.372 4.527 0.042 0.000 0.299 65 F C 0.141 175.942 175.800 0.001 0.000 1.090 65 F CA 1.976 59.987 58.000 0.018 0.000 1.307 65 F CB 0.840 39.822 39.000 -0.031 0.000 1.019 65 F HN -0.156 8.209 8.300 0.286 0.107 0.489 66 K N -2.064 118.465 120.400 0.215 0.000 5.422 66 K HA -0.348 4.164 4.320 0.078 -0.145 0.441 66 K C -1.337 175.323 176.600 0.100 0.000 1.132 66 K CA 0.826 57.184 56.287 0.117 0.000 1.304 66 K CB -2.126 30.430 32.500 0.094 0.000 1.710 66 K HN -0.410 7.838 8.250 0.195 0.118 0.405 67 S N 0.209 115.937 115.700 0.045 0.000 5.096 67 S HA -0.035 4.440 4.470 0.008 0.000 0.162 67 S C -1.564 173.018 174.600 -0.030 0.000 1.106 67 S CA 0.585 58.782 58.200 -0.005 0.000 1.330 67 S CB 1.757 64.919 63.200 -0.064 0.000 1.881 67 S HN 0.200 8.531 8.310 0.035 0.000 0.584 68 Q N -1.643 118.125 119.800 -0.053 0.000 2.919 68 Q HA 0.097 4.416 4.340 -0.035 0.000 0.323 68 Q C -1.833 174.126 176.000 -0.068 0.000 0.829 68 Q CA 0.520 56.292 55.803 -0.053 0.000 0.803 68 Q CB 2.484 31.187 28.738 -0.059 0.000 1.423 68 Q HN -0.532 7.697 8.270 -0.068 0.000 0.478 69 T N -0.948 113.569 114.554 -0.061 0.000 3.545 69 T HA 0.168 4.462 4.350 -0.094 0.000 0.274 69 T C -0.621 174.043 174.700 -0.061 0.000 0.989 69 T CA 0.541 62.599 62.100 -0.069 0.000 1.129 69 T CB 1.232 70.071 68.868 -0.048 0.000 1.165 69 T HN 0.171 8.382 8.240 -0.049 0.000 0.436 70 D N 1.520 121.893 120.400 -0.044 0.000 2.095 70 D HA -0.232 4.388 4.640 -0.033 0.000 0.192 70 D C 1.578 177.854 176.300 -0.040 0.000 0.990 70 D CA 3.058 57.036 54.000 -0.036 0.000 0.836 70 D CB -0.369 40.415 40.800 -0.027 0.000 0.979 70 D HN 0.117 8.464 8.370 -0.038 0.000 0.447 71 Q N -2.198 117.578 119.800 -0.041 0.000 2.226 71 Q HA -0.240 4.080 4.340 -0.033 0.000 0.204 71 Q C 1.369 177.335 176.000 -0.056 0.000 0.975 71 Q CA 1.391 57.169 55.803 -0.041 0.000 0.866 71 Q CB 0.195 28.910 28.738 -0.039 0.000 0.915 71 Q HN -0.045 8.202 8.270 -0.038 0.000 0.440 72 L N -0.523 120.655 121.223 -0.076 0.000 2.827 72 L HA -0.226 4.041 4.340 -0.121 0.000 0.280 72 L C -1.430 175.385 176.870 -0.091 0.000 1.122 72 L CA 0.515 55.290 54.840 -0.108 0.000 1.044 72 L CB -0.651 41.325 42.059 -0.138 0.000 1.402 72 L HN -0.410 7.655 8.230 -0.072 0.121 0.467 73 V N 4.814 124.686 119.914 -0.070 0.000 2.823 73 V HA 0.155 4.253 4.120 -0.035 0.000 0.312 73 V C -1.906 174.177 176.094 -0.018 0.000 1.072 73 V CA -1.829 60.450 62.300 -0.036 0.000 0.937 73 V CB 4.128 35.941 31.823 -0.017 0.000 1.013 73 V HN -0.293 7.855 8.190 -0.070 0.000 0.430 74 L N 3.727 124.963 121.223 0.021 0.000 2.346 74 L HA 0.695 5.212 4.340 0.046 -0.150 0.276 74 L C -0.762 176.182 176.870 0.123 0.000 1.006 74 L CA -1.131 53.749 54.840 0.066 0.000 0.817 74 L CB 2.796 44.906 42.059 0.085 0.000 1.272 74 L HN -0.206 8.041 8.230 0.029 0.000 0.421 75 I N 2.874 123.527 120.570 0.139 0.000 2.294 75 I HA 0.090 4.487 4.170 0.130 -0.149 0.295 75 I C -0.383 175.852 176.117 0.196 0.000 1.098 75 I CA -2.081 59.303 61.300 0.141 0.000 1.277 75 I CB -1.242 36.810 38.000 0.087 0.000 1.434 75 I HN 0.778 8.967 8.210 0.142 0.105 0.498 76 F N 10.467 130.465 119.950 0.080 0.000 2.651 76 F HA -0.101 4.486 4.527 0.099 0.000 0.347 76 F C -0.750 175.094 175.800 0.075 0.000 1.284 76 F CA -1.387 56.669 58.000 0.094 0.000 1.175 76 F CB -0.651 38.424 39.000 0.126 0.000 1.542 76 F HN -0.341 8.236 8.300 0.351 -0.067 0.661 77 A N 4.229 126.871 122.820 -0.297 0.000 2.783 77 A HA -0.343 3.847 4.320 -0.217 0.000 0.292 77 A C -0.955 176.535 177.584 -0.157 0.000 1.495 77 A CA 1.036 52.887 52.037 -0.310 0.000 0.787 77 A CB -1.995 16.651 19.000 -0.590 0.000 1.017 77 A HN 0.422 8.462 8.150 -0.144 0.023 0.516 78 G N -4.461 104.307 108.800 -0.054 0.000 2.792 78 G HA2 -0.245 3.706 3.960 -0.016 0.000 0.201 78 G HA3 -0.245 3.708 3.960 -0.013 0.000 0.201 78 G C 0.071 175.009 174.900 0.063 0.000 1.322 78 G CA -0.324 44.774 45.100 -0.004 0.000 0.910 78 G HN -0.155 8.100 8.290 -0.029 0.017 0.535 79 K N 1.811 122.296 120.400 0.141 0.000 2.343 79 K HA -0.088 4.299 4.320 0.110 0.000 0.250 79 K C -0.259 176.443 176.600 0.169 0.000 1.087 79 K CA 0.567 56.965 56.287 0.185 0.000 0.853 79 K CB 0.706 33.425 32.500 0.366 0.000 1.133 79 K HN -0.397 7.889 8.250 0.146 0.051 0.509 80 I N -4.258 116.388 120.570 0.127 0.000 2.460 80 I HA 0.194 4.522 4.170 0.107 -0.093 0.277 80 I C -0.496 175.679 176.117 0.097 0.000 1.057 80 I CA -1.327 60.030 61.300 0.096 0.000 1.179 80 I CB -0.097 37.926 38.000 0.038 0.000 1.329 80 I HN 0.066 8.329 8.210 0.088 0.000 0.478 81 L N 8.501 129.819 121.223 0.157 0.000 2.449 81 L HA -0.080 4.287 4.340 0.044 0.000 0.266 81 L C -1.433 175.481 176.870 0.073 0.000 1.321 81 L CA 0.736 55.643 54.840 0.112 0.000 1.194 81 L CB -1.449 40.729 42.059 0.199 0.000 1.384 81 L HN 0.729 9.088 8.230 0.213 -0.001 0.438 82 K N 2.532 122.955 120.400 0.038 0.000 1.961 82 K HA 0.254 4.589 4.320 0.024 0.000 0.247 82 K C 0.003 176.613 176.600 0.015 0.000 0.976 82 K CA -1.441 54.859 56.287 0.022 0.000 0.828 82 K CB 2.928 35.434 32.500 0.009 0.000 1.585 82 K HN 0.078 8.481 8.250 0.023 -0.139 0.537 83 D N -1.562 118.841 120.400 0.005 0.000 2.348 83 D HA -0.182 4.466 4.640 0.013 0.000 0.216 83 D C 1.195 177.491 176.300 -0.007 0.000 0.970 83 D CA 2.012 56.015 54.000 0.004 0.000 0.889 83 D CB -0.981 39.818 40.800 -0.001 0.000 0.912 83 D HN 0.338 8.707 8.370 -0.001 0.000 0.524 84 Q N -1.909 117.883 119.800 -0.013 0.000 2.181 84 Q HA -0.183 4.143 4.340 -0.022 0.000 0.205 84 Q C -0.001 175.977 176.000 -0.037 0.000 0.980 84 Q CA 2.188 57.976 55.803 -0.026 0.000 0.862 84 Q CB 0.453 29.172 28.738 -0.031 0.000 0.905 84 Q HN 0.110 8.324 8.270 -0.010 0.050 0.429 85 D N -4.999 115.379 120.400 -0.038 0.000 2.645 85 D HA 0.161 4.776 4.640 -0.041 0.000 0.228 85 D C -1.312 174.972 176.300 -0.026 0.000 1.148 85 D CA -1.808 52.166 54.000 -0.045 0.000 0.860 85 D CB 2.980 43.726 40.800 -0.090 0.000 1.548 85 D HN -0.638 7.696 8.370 -0.027 0.020 0.460 86 T N -0.416 114.124 114.554 -0.024 0.000 2.918 86 T HA 0.045 4.388 4.350 -0.011 0.000 0.302 86 T C 0.917 175.589 174.700 -0.045 0.000 1.045 86 T CA 0.230 62.315 62.100 -0.025 0.000 1.114 86 T CB 0.530 69.380 68.868 -0.030 0.000 0.965 86 T HN 0.080 8.306 8.240 -0.023 0.000 0.540 87 L N 4.215 125.411 121.223 -0.045 0.000 2.012 87 L HA -0.226 4.066 4.340 -0.080 0.000 0.210 87 L C 1.314 178.109 176.870 -0.125 0.000 1.073 87 L CA 3.390 58.179 54.840 -0.086 0.000 0.748 87 L CB 0.210 42.201 42.059 -0.113 0.000 0.891 87 L HN 0.546 8.762 8.230 -0.023 0.000 0.431 88 I N -7.944 112.556 120.570 -0.116 0.000 3.001 88 I HA -0.047 4.208 4.170 -0.152 -0.176 0.268 88 I C 0.951 176.955 176.117 -0.189 0.000 1.267 88 I CA 1.682 62.895 61.300 -0.144 0.000 1.472 88 I CB -0.437 37.497 38.000 -0.110 0.000 1.089 88 I HN -0.035 8.119 8.210 -0.094 0.000 0.468 89 Q N -1.494 118.228 119.800 -0.130 0.000 2.424 89 Q HA -0.105 4.160 4.340 -0.125 0.000 0.204 89 Q C 0.297 176.267 176.000 -0.051 0.000 0.933 89 Q CA 1.440 57.188 55.803 -0.092 0.000 0.929 89 Q CB 0.491 29.215 28.738 -0.022 0.000 1.037 89 Q HN -0.237 7.780 8.270 -0.096 0.195 0.511 90 H N -4.526 114.387 119.070 -0.261 0.000 1.876 90 H HA 0.041 4.536 4.556 -0.101 0.000 0.124 90 H C 0.430 175.246 175.328 -0.853 0.000 0.939 90 H CA 1.022 56.877 56.048 -0.321 0.000 0.511 90 H CB 2.231 31.853 29.762 -0.235 0.000 0.417 90 H HN -0.596 7.555 8.280 -0.151 0.038 0.269 91 G N 0.018 108.481 108.800 -0.561 0.000 2.446 91 G HA2 -0.192 3.006 3.960 -1.270 0.000 0.217 91 G HA3 -0.192 3.596 3.960 -0.287 0.000 0.217 91 G C 0.204 174.866 174.900 -0.397 0.000 1.168 91 G CA 1.506 46.188 45.100 -0.696 0.000 0.771 91 G HN -0.535 7.594 8.290 -0.269 0.000 0.551 92 I N -2.811 117.680 120.570 -0.131 0.000 2.686 92 I HA 0.232 4.530 4.170 0.213 0.000 0.295 92 I C -1.728 174.483 176.117 0.156 0.000 1.114 92 I CA -2.288 59.066 61.300 0.091 0.000 1.038 92 I CB 2.068 40.070 38.000 0.003 0.000 1.238 92 I HN 0.026 8.019 8.210 -0.171 0.115 0.420 93 H N 1.742 120.802 119.070 -0.016 0.000 2.615 93 H HA 0.163 4.690 4.556 -0.049 0.000 0.275 93 H C -0.770 174.549 175.328 -0.014 0.000 0.981 93 H CA 0.745 56.779 56.048 -0.023 0.000 1.252 93 H CB 2.385 32.148 29.762 0.002 0.000 1.447 93 H HN 0.564 9.050 8.280 0.343 0.000 0.498 94 D N -6.707 113.776 120.400 0.139 0.000 3.941 94 D HA -0.009 4.654 4.640 0.038 0.000 0.254 94 D C -0.892 175.444 176.300 0.059 0.000 1.536 94 D CA 0.098 54.139 54.000 0.067 0.000 0.788 94 D CB 0.191 41.029 40.800 0.063 0.000 1.432 94 D HN -0.405 8.067 8.370 0.170 0.000 0.733 95 G N -1.479 107.363 108.800 0.069 0.000 2.766 95 G HA2 -0.291 3.813 3.960 0.059 0.000 0.208 95 G HA3 -0.291 3.700 3.960 0.052 0.000 0.208 95 G C -1.893 173.057 174.900 0.082 0.000 0.991 95 G CA -0.001 45.138 45.100 0.064 0.000 1.212 95 G HN -0.370 7.969 8.290 0.083 0.000 0.617 96 L N 0.593 121.886 121.223 0.116 0.000 2.341 96 L HA 0.499 4.896 4.340 0.096 0.000 0.267 96 L C -1.442 175.517 176.870 0.148 0.000 1.022 96 L CA -1.876 53.049 54.840 0.142 0.000 0.844 96 L CB 3.374 45.587 42.059 0.256 0.000 1.436 96 L HN -0.556 7.745 8.230 0.119 0.000 0.483 97 T N 0.058 114.696 114.554 0.140 0.000 2.893 97 T HA 0.510 5.083 4.350 0.142 -0.137 0.291 97 T C -1.487 173.312 174.700 0.164 0.000 1.028 97 T CA -0.490 61.689 62.100 0.132 0.000 0.995 97 T CB 1.532 70.449 68.868 0.082 0.000 1.051 97 T HN -0.189 8.119 8.240 0.113 0.000 0.470 98 V N 2.448 122.469 119.914 0.178 0.000 3.049 98 V HA 0.312 4.551 4.120 0.200 0.000 0.309 98 V C -2.843 173.346 176.094 0.159 0.000 1.148 98 V CA -2.543 59.885 62.300 0.213 0.000 0.990 98 V CB 3.485 35.486 31.823 0.297 0.000 1.039 98 V HN -0.053 8.228 8.190 0.151 0.000 0.430 99 H N 4.177 123.282 119.070 0.059 0.000 2.487 99 H HA 0.230 4.802 4.556 0.026 0.000 0.333 99 H C -1.562 173.773 175.328 0.011 0.000 1.114 99 H CA 0.247 56.311 56.048 0.027 0.000 1.310 99 H CB 2.677 32.445 29.762 0.010 0.000 1.462 99 H HN -0.197 8.259 8.280 0.294 0.000 0.516 100 L N 5.318 126.528 121.223 -0.021 0.000 2.257 100 L HA 0.202 4.519 4.340 -0.040 0.000 0.290 100 L C -1.751 175.105 176.870 -0.022 0.000 1.044 100 L CA -0.407 54.399 54.840 -0.056 0.000 0.810 100 L CB 1.023 42.980 42.059 -0.171 0.000 1.193 100 L HN -0.149 7.991 8.230 -0.150 0.000 0.425 101 V N 8.508 128.414 119.914 -0.012 0.000 2.623 101 V HA 0.284 4.398 4.120 -0.011 0.000 0.304 101 V C -1.757 174.318 176.094 -0.031 0.000 1.054 101 V CA -1.249 61.047 62.300 -0.007 0.000 0.882 101 V CB 4.032 35.872 31.823 0.028 0.000 1.002 101 V HN 1.010 9.086 8.190 -0.014 0.105 0.424 102 I N 1.824 122.370 120.570 -0.041 0.000 2.359 102 I HA 0.571 4.945 4.170 -0.047 -0.233 0.294 102 I C -0.830 175.270 176.117 -0.028 0.000 0.987 102 I CA -2.208 59.066 61.300 -0.044 0.000 1.225 102 I CB 1.864 39.829 38.000 -0.059 0.000 1.366 102 I HN -0.038 8.148 8.210 -0.040 0.000 0.466 103 K N 0.000 120.386 120.400 -0.024 0.000 2.780 103 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 103 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 103 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 103 K HN 0.000 8.234 8.250 -0.027 0.000 0.543