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 1bqz_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKQDYYEILG VSKTAEEREI RKAYKRLAMK YHPDRNQGDK EAEAKFKEIK DATA SEQUENCE EAYEVLTDSQ KRAAYDQYGH AAFEQGG 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 4.310 4.320 -0.016 0.000 0.000 1 A C 0.000 177.574 177.584 -0.017 0.000 0.000 1 A CA 0.000 52.028 52.037 -0.016 0.000 0.000 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.000 2 K N 0.390 120.783 120.400 -0.012 0.000 2.273 2 K HA 0.003 4.317 4.320 -0.012 0.000 0.240 2 K C 0.110 176.683 176.600 -0.045 0.000 1.056 2 K CA -0.364 55.916 56.287 -0.012 0.000 0.910 2 K CB 0.362 32.878 32.500 0.028 0.000 1.196 2 K HN -0.046 8.199 8.250 -0.008 0.000 0.509 3 Q N -1.286 118.469 119.800 -0.075 0.000 3.156 3 Q HA 0.149 4.434 4.340 -0.092 0.000 0.301 3 Q C -1.864 174.001 176.000 -0.226 0.000 1.026 3 Q CA -0.740 54.991 55.803 -0.119 0.000 0.827 3 Q CB 2.656 31.329 28.738 -0.108 0.000 1.490 3 Q HN 0.064 8.294 8.270 -0.068 0.000 0.492 4 D N -0.868 119.384 120.400 -0.247 0.000 2.473 4 D HA 0.342 4.579 4.640 -0.672 0.000 0.253 4 D C 0.028 176.135 176.300 -0.322 0.000 1.233 4 D CA -0.908 52.876 54.000 -0.359 0.000 0.908 4 D CB 0.142 40.896 40.800 -0.077 0.000 1.170 4 D HN 0.186 8.461 8.370 -0.160 0.000 0.558 5 Y N 2.406 122.690 120.300 -0.027 0.000 2.030 5 Y HA -0.583 3.854 4.550 -0.187 0.000 0.272 5 Y C 1.158 176.946 175.900 -0.187 0.000 1.185 5 Y CA 4.324 62.284 58.100 -0.234 0.000 1.120 5 Y CB -1.103 37.064 38.460 -0.487 0.000 0.955 5 Y HN 0.344 7.220 8.280 -2.339 0.000 0.495 6 Y N -3.148 117.365 120.300 0.355 0.000 2.283 6 Y HA -0.399 4.268 4.550 0.202 0.004 0.285 6 Y C 1.560 177.537 175.900 0.128 0.000 1.176 6 Y CA 2.333 60.565 58.100 0.221 0.000 1.229 6 Y CB -1.213 37.394 38.460 0.245 0.000 0.975 6 Y HN -0.188 8.021 8.280 -0.118 0.000 0.537 7 E N -0.773 119.549 120.200 0.202 0.000 2.190 7 E HA -0.181 4.242 4.350 0.123 0.000 0.191 7 E C 2.697 179.334 176.600 0.062 0.000 0.978 7 E CA 1.395 57.859 56.400 0.107 0.000 0.839 7 E CB -0.071 29.663 29.700 0.056 0.000 0.787 7 E HN 0.077 8.349 8.360 0.174 0.193 0.473 8 I N 0.667 121.251 120.570 0.023 0.000 2.069 8 I HA -0.416 3.751 4.170 -0.005 0.000 0.237 8 I C 0.841 176.983 176.117 0.041 0.000 1.053 8 I CA 3.905 65.204 61.300 -0.001 0.000 1.311 8 I CB 0.499 38.464 38.000 -0.059 0.000 1.030 8 I HN 0.321 8.275 8.210 0.006 0.260 0.398 9 L N -3.500 117.759 121.223 0.059 0.000 2.805 9 L HA 0.059 4.474 4.340 0.124 0.000 0.237 9 L C -0.280 176.665 176.870 0.124 0.000 1.252 9 L CA -0.856 54.051 54.840 0.112 0.000 1.064 9 L CB -1.333 40.814 42.059 0.147 0.000 1.361 9 L HN -0.390 7.870 8.230 0.049 0.000 0.474 10 G N -0.982 107.884 108.800 0.109 0.000 2.337 10 G HA2 -0.436 3.583 3.960 0.098 0.000 0.290 10 G HA3 -0.436 3.580 3.960 0.093 0.000 0.290 10 G C -0.325 174.652 174.900 0.129 0.000 1.003 10 G CA 1.167 46.331 45.100 0.106 0.000 0.825 10 G HN -0.365 7.793 8.290 0.095 0.189 0.509 11 V N 0.618 120.633 119.914 0.169 0.000 2.408 11 V HA -0.086 4.138 4.120 0.173 0.000 0.267 11 V C -0.556 175.692 176.094 0.257 0.000 1.047 11 V CA -1.018 61.410 62.300 0.215 0.000 0.937 11 V CB -0.192 31.785 31.823 0.256 0.000 0.999 11 V HN -0.199 7.999 8.190 0.168 0.092 0.472 12 S N 6.824 122.630 115.700 0.176 0.000 2.554 12 S HA -0.223 4.318 4.470 0.118 0.000 0.290 12 S C 1.328 176.008 174.600 0.134 0.000 1.309 12 S CA 0.571 58.849 58.200 0.131 0.000 1.047 12 S CB 1.113 64.361 63.200 0.080 0.000 0.828 12 S HN 0.099 8.495 8.310 0.143 0.000 0.509 13 K N 3.216 123.614 120.400 -0.003 0.000 2.304 13 K HA -0.278 3.552 4.320 -0.817 0.000 0.204 13 K C 0.280 176.547 176.600 -0.554 0.000 1.044 13 K CA 2.330 58.320 56.287 -0.494 0.000 0.932 13 K CB -0.372 31.927 32.500 -0.335 0.000 0.735 13 K HN 0.481 8.747 8.250 0.026 0.000 0.468 14 T N -5.714 108.764 114.554 -0.128 0.000 3.380 14 T HA 0.229 4.574 4.350 -0.009 0.000 0.289 14 T C -0.239 174.506 174.700 0.076 0.000 1.012 14 T CA -2.595 59.493 62.100 -0.021 0.000 0.944 14 T CB 0.843 69.686 68.868 -0.041 0.000 1.172 14 T HN -0.790 7.366 8.240 -0.052 0.053 0.502 15 A N 2.643 125.548 122.820 0.142 0.000 2.269 15 A HA -0.129 4.246 4.320 0.092 0.000 0.283 15 A C -1.278 176.376 177.584 0.115 0.000 1.613 15 A CA 1.314 53.428 52.037 0.129 0.000 0.933 15 A CB 0.610 19.713 19.000 0.170 0.000 1.368 15 A HN 0.829 8.915 8.150 0.198 0.182 0.606 16 E N -3.099 117.163 120.200 0.103 0.000 2.417 16 E HA 0.247 4.640 4.350 0.070 0.000 0.200 16 E C 0.601 177.238 176.600 0.061 0.000 0.791 16 E CA -0.704 55.739 56.400 0.071 0.000 0.911 16 E CB 2.543 32.270 29.700 0.046 0.000 1.936 16 E HN 0.011 8.740 8.360 0.108 -0.304 0.395 17 E N 0.032 120.243 120.200 0.019 0.000 2.140 17 E HA -0.075 4.251 4.350 -0.040 0.000 0.191 17 E C 1.264 177.867 176.600 0.005 0.000 0.973 17 E CA 2.848 59.234 56.400 -0.023 0.000 0.829 17 E CB 0.326 29.986 29.700 -0.066 0.000 0.781 17 E HN 0.444 8.811 8.360 0.013 0.000 0.466 18 R N -0.620 119.891 120.500 0.018 0.000 2.196 18 R HA -0.435 3.915 4.340 0.017 0.000 0.227 18 R C 1.841 178.176 176.300 0.059 0.000 1.108 18 R CA 3.818 59.935 56.100 0.029 0.000 0.884 18 R CB -1.795 28.523 30.300 0.029 0.000 0.839 18 R HN 0.317 8.596 8.270 0.016 0.000 0.431 19 E N -1.169 119.075 120.200 0.074 0.000 2.233 19 E HA -0.315 4.087 4.350 0.087 0.000 0.199 19 E C 2.520 179.205 176.600 0.141 0.000 1.004 19 E CA 2.597 59.056 56.400 0.099 0.000 0.819 19 E CB -1.188 28.574 29.700 0.104 0.000 0.738 19 E HN 0.509 8.909 8.360 0.067 0.000 0.478 20 I N 0.615 121.276 120.570 0.151 0.000 2.252 20 I HA -0.339 4.031 4.170 0.333 0.000 0.245 20 I C 1.174 177.456 176.117 0.275 0.000 1.102 20 I CA 3.931 65.389 61.300 0.262 0.000 1.385 20 I CB 0.019 38.119 38.000 0.168 0.000 1.064 20 I HN -0.433 7.696 8.210 0.111 0.148 0.414 21 R N -1.706 118.873 120.500 0.131 0.000 2.210 21 R HA -0.011 4.442 4.340 0.189 0.000 0.203 21 R C 1.707 178.072 176.300 0.108 0.000 1.010 21 R CA 1.271 57.442 56.100 0.118 0.000 1.008 21 R CB -0.447 29.868 30.300 0.025 0.000 0.923 21 R HN 0.406 8.501 8.270 0.077 0.220 0.469 22 K N 0.790 121.249 120.400 0.098 0.000 2.099 22 K HA -0.064 4.280 4.320 0.040 0.000 0.203 22 K C 1.576 178.230 176.600 0.090 0.000 1.047 22 K CA 1.427 57.755 56.287 0.068 0.000 0.963 22 K CB -0.086 32.447 32.500 0.054 0.000 0.759 22 K HN 0.464 8.528 8.250 0.103 0.248 0.451 23 A N -1.594 121.305 122.820 0.131 0.000 2.015 23 A HA -0.159 4.223 4.320 0.103 0.000 0.219 23 A C 1.819 179.531 177.584 0.214 0.000 1.163 23 A CA 2.629 54.751 52.037 0.142 0.000 0.646 23 A CB -0.628 18.459 19.000 0.144 0.000 0.806 23 A HN 0.466 8.550 8.150 0.139 0.149 0.448 24 Y N -0.793 119.553 120.300 0.076 0.000 2.262 24 Y HA -0.191 4.391 4.550 0.054 0.000 0.295 24 Y C 0.728 176.643 175.900 0.024 0.000 1.121 24 Y CA 0.771 58.909 58.100 0.063 0.000 1.144 24 Y CB 0.679 39.205 38.460 0.111 0.000 1.043 24 Y HN -0.664 7.790 8.280 0.333 0.027 0.528 25 K N -0.963 119.389 120.400 -0.081 0.000 2.442 25 K HA -0.285 3.791 4.320 -0.406 0.000 0.198 25 K C 2.621 179.134 176.600 -0.145 0.000 1.042 25 K CA 2.531 58.687 56.287 -0.218 0.000 0.958 25 K CB -0.875 31.558 32.500 -0.112 0.000 0.766 25 K HN -0.486 7.816 8.250 0.087 0.000 0.474 26 R N -1.676 118.790 120.500 -0.057 0.000 2.055 26 R HA -0.154 4.137 4.340 -0.083 0.000 0.226 26 R C 2.267 178.512 176.300 -0.093 0.000 1.135 26 R CA 2.964 59.028 56.100 -0.060 0.000 0.959 26 R CB 0.007 30.305 30.300 -0.002 0.000 0.854 26 R HN -0.392 7.790 8.270 0.011 0.095 0.431 27 L N -3.791 117.422 121.223 -0.017 0.000 2.240 27 L HA 0.041 4.331 4.340 -0.084 0.000 0.211 27 L C 1.579 178.435 176.870 -0.023 0.000 1.106 27 L CA 2.821 57.670 54.840 0.016 0.000 0.793 27 L CB -0.598 41.581 42.059 0.199 0.000 0.927 27 L HN -0.832 7.427 8.230 0.049 0.000 0.446 28 A N -0.778 121.959 122.820 -0.137 0.000 1.930 28 A HA -0.180 3.909 4.320 -0.386 0.000 0.215 28 A C 1.443 178.795 177.584 -0.387 0.000 1.176 28 A CA 2.931 54.748 52.037 -0.366 0.000 0.632 28 A CB -0.363 18.192 19.000 -0.742 0.000 0.819 28 A HN 0.684 8.634 8.150 -0.116 0.130 0.445 29 M N -3.653 115.728 119.600 -0.365 0.000 2.374 29 M HA -0.200 4.072 4.480 -0.346 0.000 0.264 29 M C 1.282 177.058 176.300 -0.873 0.000 1.067 29 M CA 2.519 57.554 55.300 -0.441 0.000 1.103 29 M CB -0.391 32.044 32.600 -0.275 0.000 1.402 29 M HN -0.510 7.482 8.290 -0.302 0.117 0.444 30 K N -3.164 116.861 120.400 -0.625 0.000 2.361 30 K HA -0.105 3.804 4.320 -0.686 0.000 0.196 30 K C 0.701 176.930 176.600 -0.619 0.000 1.039 30 K CA 1.407 57.298 56.287 -0.660 0.000 1.001 30 K CB 0.414 32.615 32.500 -0.498 0.000 0.795 30 K HN -0.470 7.383 8.250 -0.430 0.139 0.495 31 Y N -3.372 116.725 120.300 -0.338 0.000 2.467 31 Y HA 0.188 4.922 4.550 0.030 -0.167 0.250 31 Y C 0.345 176.239 175.900 -0.009 0.000 1.155 31 Y CA -0.898 57.129 58.100 -0.121 0.000 1.249 31 Y CB 0.344 38.667 38.460 -0.228 0.000 1.146 31 Y HN -0.888 6.996 8.280 -0.352 0.185 0.524 32 H N 1.034 120.050 119.070 -0.090 0.000 1.630 32 H HA 0.054 4.572 4.556 -0.139 -0.045 0.327 32 H C -0.560 174.774 175.328 0.011 0.000 2.222 32 H CA -1.470 54.525 56.048 -0.088 0.000 1.270 32 H CB -2.150 27.548 29.762 -0.108 0.000 1.587 32 H HN -0.351 7.715 8.280 -0.265 0.055 0.398 33 P HA -0.056 4.349 4.420 -0.024 0.000 0.237 33 P C -1.838 175.329 177.300 -0.222 0.000 1.701 33 P CA 0.745 63.732 63.100 -0.188 0.000 0.955 33 P CB -1.971 29.602 31.700 -0.211 0.000 1.937 34 D N 1.057 121.473 120.400 0.027 0.000 2.514 34 D HA 0.011 4.663 4.640 0.019 0.000 0.249 34 D C 0.294 176.675 176.300 0.135 0.000 1.036 34 D CA 0.607 54.675 54.000 0.113 0.000 0.911 34 D CB 1.905 42.914 40.800 0.349 0.000 1.145 34 D HN 0.478 8.874 8.370 0.204 0.096 0.495 35 R N -3.522 117.099 120.500 0.202 0.000 2.646 35 R HA 0.184 4.604 4.340 0.134 0.000 0.226 35 R C 1.172 177.579 176.300 0.178 0.000 0.928 35 R CA 0.286 56.499 56.100 0.189 0.000 1.010 35 R CB 0.281 30.743 30.300 0.270 0.000 1.516 35 R HN -0.648 7.780 8.270 0.264 0.000 0.621 36 N N 1.752 120.588 118.700 0.226 0.000 2.242 36 N HA -0.369 4.651 4.740 0.222 -0.147 0.191 36 N C 1.618 177.197 175.510 0.115 0.000 1.005 36 N CA 3.181 56.354 53.050 0.205 0.000 0.877 36 N CB -0.279 38.351 38.487 0.238 0.000 0.983 36 N HN -0.504 8.042 8.380 0.276 0.000 0.439 37 Q N -3.149 116.704 119.800 0.088 0.000 2.466 37 Q HA -0.026 4.342 4.340 0.048 0.000 0.210 37 Q C 0.460 176.488 176.000 0.047 0.000 0.961 37 Q CA 1.058 56.893 55.803 0.053 0.000 0.953 37 Q CB -0.723 28.037 28.738 0.035 0.000 1.011 37 Q HN 0.102 8.385 8.270 0.095 0.044 0.516 38 G N -0.647 108.189 108.800 0.059 0.000 4.596 38 G HA2 0.146 4.126 3.960 0.034 0.000 0.276 38 G HA3 0.146 4.135 3.960 0.049 0.000 0.276 38 G C -1.825 173.101 174.900 0.043 0.000 1.013 38 G CA 0.248 45.376 45.100 0.046 0.000 0.778 38 G HN 0.302 8.422 8.290 0.079 0.218 0.389 39 D N -0.799 119.627 120.400 0.043 0.000 2.342 39 D HA 0.122 4.763 4.640 0.002 0.000 0.154 39 D C -1.365 174.932 176.300 -0.006 0.000 1.159 39 D CA 0.561 54.570 54.000 0.016 0.000 1.206 39 D CB 1.542 42.358 40.800 0.028 0.000 1.872 39 D HN -0.812 7.590 8.370 0.053 0.000 0.617 40 K N 3.222 123.603 120.400 -0.031 0.000 2.361 40 K HA -0.100 4.185 4.320 -0.058 0.000 0.196 40 K C 1.511 178.016 176.600 -0.159 0.000 1.039 40 K CA 1.868 58.111 56.287 -0.073 0.000 1.001 40 K CB 0.550 33.026 32.500 -0.041 0.000 0.795 40 K HN 0.298 8.534 8.250 -0.024 0.000 0.495 41 E N -0.711 119.414 120.200 -0.125 0.000 2.253 41 E HA -0.344 3.928 4.350 -0.131 0.000 0.202 41 E C 0.934 177.386 176.600 -0.245 0.000 1.014 41 E CA 2.510 58.821 56.400 -0.147 0.000 0.823 41 E CB -0.903 28.738 29.700 -0.099 0.000 0.736 41 E HN 0.538 8.813 8.360 -0.083 0.036 0.478 42 A N -2.355 120.272 122.820 -0.322 0.000 2.132 42 A HA 0.043 4.109 4.320 -0.424 0.000 0.213 42 A C 1.324 178.197 177.584 -1.184 0.000 1.154 42 A CA 0.597 52.310 52.037 -0.541 0.000 0.753 42 A CB -0.180 18.575 19.000 -0.408 0.000 0.826 42 A HN -0.454 7.507 8.150 -0.241 0.044 0.469 43 E N 0.623 120.215 120.200 -1.014 0.000 2.035 43 E HA -0.465 2.736 4.350 -1.914 0.000 0.204 43 E C 1.999 178.040 176.600 -0.931 0.000 1.025 43 E CA 3.401 59.082 56.400 -1.198 0.000 0.835 43 E CB -0.307 29.172 29.700 -0.369 0.000 0.764 43 E HN 0.503 8.308 8.360 -0.564 0.217 0.457 44 A N -1.001 121.535 122.820 -0.473 0.000 1.915 44 A HA -0.401 3.821 4.320 -0.163 0.000 0.220 44 A C 1.717 179.157 177.584 -0.241 0.000 1.198 44 A CA 3.443 55.325 52.037 -0.259 0.000 0.647 44 A CB -1.248 17.637 19.000 -0.193 0.000 0.825 44 A HN 0.206 8.118 8.150 -0.397 0.000 0.456 45 K N -1.301 118.902 120.400 -0.329 0.000 2.228 45 K HA -0.313 3.947 4.320 -0.099 0.000 0.205 45 K C 2.546 179.226 176.600 0.133 0.000 1.045 45 K CA 2.891 59.100 56.287 -0.131 0.000 0.931 45 K CB -0.367 32.039 32.500 -0.158 0.000 0.727 45 K HN -0.407 7.583 8.250 -0.439 -0.003 0.458 46 F N -2.606 117.349 119.950 0.008 0.000 2.113 46 F HA -0.216 4.553 4.527 0.404 0.000 0.297 46 F C 1.770 177.542 175.800 -0.046 0.000 1.103 46 F CA 1.181 59.288 58.000 0.179 0.000 1.248 46 F CB -1.026 38.104 39.000 0.217 0.000 0.999 46 F HN 0.667 8.528 8.300 -0.408 0.194 0.475 47 K N -0.490 119.984 120.400 0.123 0.000 2.314 47 K HA -0.147 4.105 4.320 -0.115 0.000 0.198 47 K C 2.097 178.584 176.600 -0.188 0.000 1.045 47 K CA 2.263 58.513 56.287 -0.061 0.000 0.988 47 K CB -0.802 31.704 32.500 0.008 0.000 0.783 47 K HN -0.269 7.982 8.250 0.125 0.074 0.484 48 E N 0.359 120.474 120.200 -0.142 0.000 2.171 48 E HA -0.289 3.986 4.350 -0.124 0.000 0.197 48 E C 2.592 179.055 176.600 -0.228 0.000 0.997 48 E CA 3.278 59.590 56.400 -0.148 0.000 0.810 48 E CB -0.482 29.152 29.700 -0.109 0.000 0.738 48 E HN 0.629 8.788 8.360 -0.092 0.146 0.467 49 I N -1.333 119.038 120.570 -0.331 0.000 2.235 49 I HA -0.312 3.665 4.170 -0.321 0.000 0.241 49 I C 1.934 177.566 176.117 -0.808 0.000 1.085 49 I CA 2.896 63.902 61.300 -0.489 0.000 1.378 49 I CB 0.324 37.989 38.000 -0.558 0.000 1.076 49 I HN -0.631 7.390 8.210 -0.284 0.019 0.415 50 K N 0.991 120.758 120.400 -1.056 0.000 2.044 50 K HA -0.453 2.907 4.320 -1.600 0.000 0.210 50 K C 2.022 178.016 176.600 -1.011 0.000 1.049 50 K CA 3.752 59.358 56.287 -1.135 0.000 0.927 50 K CB -0.334 31.878 32.500 -0.481 0.000 0.713 50 K HN -0.431 7.142 8.250 -1.051 0.046 0.443 51 E N -0.665 119.224 120.200 -0.517 0.000 2.187 51 E HA -0.359 3.854 4.350 -0.228 0.000 0.199 51 E C 1.818 178.180 176.600 -0.396 0.000 1.004 51 E CA 2.742 58.944 56.400 -0.330 0.000 0.813 51 E CB -0.597 28.978 29.700 -0.208 0.000 0.736 51 E HN 0.575 8.551 8.360 -0.420 0.132 0.468 52 A N -0.827 121.704 122.820 -0.481 0.000 2.104 52 A HA -0.368 3.780 4.320 -0.287 0.000 0.223 52 A C 1.973 179.355 177.584 -0.337 0.000 1.164 52 A CA 2.800 54.608 52.037 -0.381 0.000 0.659 52 A CB -0.947 17.853 19.000 -0.333 0.000 0.808 52 A HN -0.151 7.534 8.150 -0.526 0.150 0.465 53 Y N -2.859 117.318 120.300 -0.205 0.000 2.114 53 Y HA -0.428 4.030 4.550 -0.155 0.000 0.284 53 Y C 2.794 178.562 175.900 -0.221 0.000 1.143 53 Y CA 0.992 58.989 58.100 -0.172 0.000 1.135 53 Y CB -1.285 37.114 38.460 -0.102 0.000 0.980 53 Y HN 0.431 8.061 8.280 -0.802 0.169 0.499 54 E N -1.802 118.361 120.200 -0.062 0.000 2.233 54 E HA -0.353 3.950 4.350 -0.078 0.000 0.199 54 E C 0.926 177.339 176.600 -0.311 0.000 1.004 54 E CA 2.698 59.009 56.400 -0.148 0.000 0.819 54 E CB -0.654 28.948 29.700 -0.163 0.000 0.738 54 E HN -0.132 8.197 8.360 -0.052 0.000 0.478 55 V N -2.067 117.535 119.914 -0.520 0.000 2.436 55 V HA -0.149 3.325 4.120 -1.077 0.000 0.240 55 V C 1.215 177.007 176.094 -0.503 0.000 1.040 55 V CA 2.220 63.959 62.300 -0.934 0.000 1.052 55 V CB 0.792 31.650 31.823 -1.608 0.000 0.707 55 V HN -0.814 6.940 8.190 -0.460 0.160 0.469 56 L N -4.640 116.374 121.223 -0.347 0.000 2.416 56 L HA 0.211 4.598 4.340 0.078 0.000 0.216 56 L C 0.540 177.422 176.870 0.020 0.000 1.098 56 L CA 1.495 56.303 54.840 -0.054 0.000 0.840 56 L CB 0.273 42.301 42.059 -0.051 0.000 0.981 56 L HN 0.183 8.070 8.230 -0.385 0.112 0.462 57 T N -1.909 112.643 114.554 -0.003 0.000 3.406 57 T HA -0.028 4.320 4.350 -0.003 0.000 0.244 57 T C -1.065 173.626 174.700 -0.014 0.000 0.949 57 T CA 0.003 62.099 62.100 -0.006 0.000 0.926 57 T CB 0.016 68.871 68.868 -0.022 0.000 1.089 57 T HN 0.039 8.114 8.240 -0.019 0.153 0.604 58 D N 0.740 121.136 120.400 -0.007 0.000 2.764 58 D HA 0.094 4.733 4.640 -0.002 0.000 0.227 58 D C 0.006 176.320 176.300 0.024 0.000 1.347 58 D CA -0.101 53.899 54.000 -0.001 0.000 0.953 58 D CB 2.691 43.480 40.800 -0.018 0.000 1.476 58 D HN -1.001 7.254 8.370 0.002 0.116 0.585 59 S N 5.231 120.944 115.700 0.022 0.000 2.389 59 S HA -0.497 3.994 4.470 0.035 0.000 0.231 59 S C 1.311 175.936 174.600 0.042 0.000 1.052 59 S CA 3.984 62.202 58.200 0.030 0.000 1.053 59 S CB 0.274 63.484 63.200 0.017 0.000 0.886 59 S HN 0.578 8.896 8.310 0.013 0.000 0.456 60 Q N -0.693 119.131 119.800 0.040 0.000 2.187 60 Q HA -0.222 4.145 4.340 0.044 0.000 0.199 60 Q C 2.052 178.116 176.000 0.106 0.000 0.957 60 Q CA 2.890 58.725 55.803 0.054 0.000 0.857 60 Q CB -0.100 28.661 28.738 0.038 0.000 0.929 60 Q HN 0.219 8.497 8.270 0.029 0.009 0.453 61 K N -0.659 119.805 120.400 0.107 0.000 2.044 61 K HA -0.182 4.379 4.320 0.402 0.000 0.204 61 K C 2.374 179.121 176.600 0.245 0.000 1.049 61 K CA 2.366 58.763 56.287 0.183 0.000 0.945 61 K CB -0.256 32.206 32.500 -0.063 0.000 0.724 61 K HN -0.218 7.970 8.250 0.058 0.097 0.440 62 R N -1.403 119.193 120.500 0.161 0.000 2.189 62 R HA 0.052 4.700 4.340 0.485 -0.016 0.218 62 R C 2.571 178.997 176.300 0.210 0.000 1.074 62 R CA 2.596 58.863 56.100 0.278 0.000 0.991 62 R CB -0.533 29.886 30.300 0.199 0.000 0.883 62 R HN 0.595 8.804 8.270 0.093 0.117 0.457 63 A N -2.457 120.445 122.820 0.138 0.000 2.081 63 A HA 0.070 4.513 4.320 0.039 -0.100 0.214 63 A C 0.003 177.634 177.584 0.079 0.000 1.158 63 A CA 1.408 53.488 52.037 0.071 0.000 0.724 63 A CB -0.239 18.785 19.000 0.041 0.000 0.826 63 A HN -0.481 7.713 8.150 0.130 0.034 0.463 64 A N -1.620 121.279 122.820 0.132 0.000 1.887 64 A HA 0.077 4.416 4.320 0.032 0.000 0.210 64 A C 1.697 179.321 177.584 0.066 0.000 1.221 64 A CA 2.003 54.081 52.037 0.069 0.000 0.635 64 A CB 0.363 19.389 19.000 0.043 0.000 0.881 64 A HN -0.514 7.606 8.150 0.184 0.140 0.456 65 Y N -2.681 117.671 120.300 0.087 0.000 2.352 65 Y HA -0.334 4.219 4.550 0.005 0.000 0.292 65 Y C 2.485 178.625 175.900 0.400 0.000 1.136 65 Y CA 3.122 61.323 58.100 0.168 0.000 1.227 65 Y CB -0.497 37.996 38.460 0.055 0.000 0.991 65 Y HN 0.504 8.996 8.280 0.549 0.118 0.545 66 D N -1.523 119.053 120.400 0.294 0.000 2.190 66 D HA -0.334 3.962 4.640 -0.572 0.000 0.200 66 D C 1.113 177.507 176.300 0.156 0.000 0.992 66 D CA 2.917 56.872 54.000 -0.074 0.000 0.854 66 D CB -1.418 39.309 40.800 -0.121 0.000 0.936 66 D HN -0.073 8.446 8.370 0.296 0.029 0.462 67 Q N -3.466 116.476 119.800 0.236 0.000 2.159 67 Q HA 0.154 4.720 4.340 0.376 0.000 0.217 67 Q C -0.846 175.391 176.000 0.394 0.000 0.818 67 Q CA -1.792 54.209 55.803 0.329 0.000 1.008 67 Q CB 0.866 29.761 28.738 0.261 0.000 1.148 67 Q HN -0.732 7.630 8.270 0.191 0.023 0.491 68 Y N -1.643 118.741 120.300 0.140 0.000 3.396 68 Y HA -0.466 4.092 4.550 0.013 0.000 0.214 68 Y C -0.285 175.620 175.900 0.009 0.000 1.203 68 Y CA 1.607 59.748 58.100 0.068 0.000 1.401 68 Y CB -1.930 36.600 38.460 0.116 0.000 1.409 68 Y HN 0.048 8.371 8.280 0.467 0.237 0.594 69 G N -2.438 106.407 108.800 0.076 0.000 2.603 69 G HA2 -0.293 3.707 3.960 0.066 0.000 0.686 69 G HA3 -0.293 3.736 3.960 0.115 0.000 0.686 69 G C -1.363 173.661 174.900 0.206 0.000 1.286 69 G CA -0.755 44.412 45.100 0.112 0.000 0.871 69 G HN -0.675 7.635 8.290 0.057 0.014 0.568 70 H N -3.618 115.486 119.070 0.057 0.000 2.556 70 H HA -0.064 4.560 4.556 0.113 0.000 0.268 70 H C 0.805 176.201 175.328 0.113 0.000 0.996 70 H CA 0.272 56.373 56.048 0.089 0.000 1.157 70 H CB -0.176 29.615 29.762 0.048 0.000 1.355 70 H HN 0.354 8.986 8.280 0.587 0.000 0.597 71 A N -0.014 122.622 122.820 -0.306 0.000 1.970 71 A HA -0.186 3.851 4.320 -0.471 0.000 0.216 71 A C 0.626 178.155 177.584 -0.092 0.000 1.170 71 A CA 1.689 53.545 52.037 -0.301 0.000 0.645 71 A CB -1.087 17.802 19.000 -0.184 0.000 0.816 71 A HN 0.174 8.173 8.150 -0.088 0.098 0.447 72 A N -3.358 119.478 122.820 0.027 0.000 2.070 72 A HA -0.349 3.921 4.320 -0.083 0.000 0.220 72 A C -0.059 177.433 177.584 -0.154 0.000 1.159 72 A CA 2.780 54.812 52.037 -0.009 0.000 0.656 72 A CB -0.134 18.957 19.000 0.152 0.000 0.800 72 A HN -0.272 7.931 8.150 0.088 0.000 0.453 73 F N -5.422 114.510 119.950 -0.031 0.000 2.699 73 F HA 0.033 4.550 4.527 -0.016 0.000 0.295 73 F C 0.184 175.966 175.800 -0.029 0.000 1.052 73 F CA 0.444 58.433 58.000 -0.017 0.000 1.239 73 F CB 1.907 40.912 39.000 0.008 0.000 1.018 73 F HN -0.678 7.741 8.300 0.259 0.036 0.627 74 E N -3.756 116.513 120.200 0.115 0.000 3.395 74 E HA -0.385 4.000 4.350 -0.055 -0.068 0.254 74 E C -1.156 175.516 176.600 0.121 0.000 1.446 74 E CA 0.672 57.094 56.400 0.037 0.000 2.083 74 E CB -1.286 28.408 29.700 -0.010 0.000 2.051 74 E HN -0.001 8.302 8.360 0.107 0.121 0.502 75 Q N 2.233 122.087 119.800 0.090 0.000 2.263 75 Q HA -0.064 4.334 4.340 0.097 0.000 0.289 75 Q C 0.150 176.209 176.000 0.098 0.000 1.061 75 Q CA 0.736 56.593 55.803 0.089 0.000 0.927 75 Q CB 0.321 29.095 28.738 0.060 0.000 1.154 75 Q HN 0.127 8.433 8.270 0.059 0.000 0.378 76 G N 3.165 112.019 108.800 0.089 0.000 2.570 76 G HA2 0.078 4.111 3.960 0.121 0.000 0.209 76 G HA3 0.078 4.076 3.960 0.064 0.000 0.209 76 G C -1.245 173.688 174.900 0.056 0.000 1.168 76 G CA -0.085 45.066 45.100 0.084 0.000 0.831 76 G HN 0.330 8.668 8.290 0.079 0.000 0.564 77 G N 0.000 108.824 108.800 0.040 0.000 0.000 77 G HA2 0.000 nan 3.960 nan 0.000 0.000 77 G HA3 0.000 3.977 3.960 0.029 0.000 0.000 77 G CA 0.000 45.117 45.100 0.029 0.000 0.000 77 G HN 0.000 8.314 8.290 0.040 0.000 0.000