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 1zzv_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQVNIAPGSL DKALNQYAAH SGFTLSVDAS LTRGKQSNGL HGDYDVESGL DATA SEQUENCE QQLLDGSGLQ VKPLGNNSWT LEPAPAPKED 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 4.382 4.320 0.103 0.000 0.244 1 A C 0.000 177.629 177.584 0.076 0.000 1.274 1 A CA 0.000 52.113 52.037 0.127 0.000 0.836 1 A CB 0.000 19.067 19.000 0.111 0.000 0.831 2 Q N -2.465 117.374 119.800 0.064 0.000 2.309 2 Q HA 0.491 4.976 4.340 0.014 -0.137 0.273 2 Q C -1.984 173.950 176.000 -0.109 0.000 1.040 2 Q CA -0.871 54.932 55.803 0.001 0.000 0.834 2 Q CB 3.486 32.227 28.738 0.004 0.000 1.345 2 Q HN -0.561 7.768 8.270 0.097 0.000 0.414 3 V N 2.168 122.063 119.914 -0.032 0.000 2.841 3 V HA 0.297 4.215 4.120 -0.337 0.000 0.310 3 V C -2.041 174.094 176.094 0.068 0.000 1.090 3 V CA -1.346 60.892 62.300 -0.102 0.000 0.930 3 V CB 3.564 35.383 31.823 -0.007 0.000 1.014 3 V HN 0.215 8.434 8.190 0.047 0.000 0.425 4 N N 4.368 123.080 118.700 0.020 0.000 2.491 4 N HA 0.263 5.179 4.740 0.292 0.000 0.274 4 N C -1.760 173.764 175.510 0.023 0.000 1.023 4 N CA -0.983 52.133 53.050 0.110 0.000 0.902 4 N CB 1.984 40.510 38.487 0.065 0.000 1.267 4 N HN 0.209 8.523 8.380 -0.109 0.000 0.503 5 I N 0.850 121.444 120.570 0.040 0.000 2.969 5 I HA 0.358 4.536 4.170 0.013 0.000 0.307 5 I C -1.119 174.999 176.117 0.001 0.000 1.149 5 I CA -0.999 60.314 61.300 0.022 0.000 1.008 5 I CB 4.161 42.188 38.000 0.044 0.000 1.232 5 I HN 0.517 8.778 8.210 0.084 0.000 0.435 6 A N 1.622 124.440 122.820 -0.003 0.000 2.601 6 A HA 0.361 4.675 4.320 -0.010 0.000 0.291 6 A C -2.276 175.306 177.584 -0.004 0.000 1.075 6 A CA -1.576 50.454 52.037 -0.012 0.000 0.671 6 A CB 1.107 20.087 19.000 -0.033 0.000 1.277 6 A HN 0.193 8.348 8.150 0.007 0.000 0.417 7 P HA -0.218 4.517 4.420 -0.000 -0.315 0.263 7 P C -0.846 176.454 177.300 0.002 0.000 1.162 7 P CA 0.110 63.209 63.100 -0.002 0.000 0.758 7 P CB -0.272 31.426 31.700 -0.004 0.000 0.773 8 G N 3.137 111.941 108.800 0.005 0.000 4.169 8 G HA2 0.058 4.022 3.960 0.006 0.000 0.120 8 G HA3 0.058 4.026 3.960 0.012 0.000 0.120 8 G C -1.967 172.940 174.900 0.011 0.000 1.133 8 G CA 0.688 45.793 45.100 0.009 0.000 1.098 8 G HN 0.679 9.436 8.290 0.005 -0.465 0.379 9 S N -1.266 114.443 115.700 0.015 0.000 2.715 9 S HA 0.100 4.678 4.470 0.010 -0.102 0.290 9 S C -1.182 173.431 174.600 0.022 0.000 1.008 9 S CA -0.342 57.867 58.200 0.015 0.000 0.850 9 S CB 1.785 64.994 63.200 0.016 0.000 1.059 9 S HN -0.503 7.819 8.310 0.019 0.000 0.455 10 L N 3.448 124.681 121.223 0.017 0.000 2.042 10 L HA -0.303 4.048 4.340 0.018 0.000 0.210 10 L C 0.193 177.088 176.870 0.042 0.000 1.076 10 L CA 2.873 57.725 54.840 0.020 0.000 0.749 10 L CB 0.326 42.387 42.059 0.004 0.000 0.893 10 L HN 0.570 8.806 8.230 0.011 0.000 0.432 11 D N -1.842 118.582 120.400 0.041 0.000 2.103 11 D HA -0.441 4.238 4.640 0.065 0.000 0.190 11 D C 1.961 178.303 176.300 0.071 0.000 0.997 11 D CA 3.571 57.604 54.000 0.055 0.000 0.833 11 D CB -1.295 39.530 40.800 0.042 0.000 0.961 11 D HN -0.325 8.063 8.370 0.030 0.000 0.447 12 K N 0.255 120.689 120.400 0.057 0.000 2.211 12 K HA -0.156 4.201 4.320 0.063 0.000 0.203 12 K C 2.043 178.693 176.600 0.084 0.000 1.050 12 K CA 2.546 58.870 56.287 0.061 0.000 0.945 12 K CB -0.398 32.127 32.500 0.041 0.000 0.732 12 K HN -0.206 8.071 8.250 0.044 0.000 0.451 13 A N 1.158 124.030 122.820 0.087 0.000 1.855 13 A HA -0.308 4.075 4.320 0.105 0.000 0.215 13 A C 1.776 179.480 177.584 0.200 0.000 1.191 13 A CA 3.314 55.420 52.037 0.115 0.000 0.613 13 A CB -0.622 18.425 19.000 0.079 0.000 0.829 13 A HN -0.280 7.765 8.150 0.070 0.147 0.442 14 L N -2.416 118.929 121.223 0.203 0.000 2.079 14 L HA -0.528 4.076 4.340 0.439 0.000 0.210 14 L C 2.193 179.272 176.870 0.348 0.000 1.081 14 L CA 3.021 58.061 54.840 0.333 0.000 0.752 14 L CB -0.864 41.360 42.059 0.274 0.000 0.896 14 L HN 0.079 8.393 8.230 0.141 0.000 0.433 15 N N -1.317 117.509 118.700 0.211 0.000 2.084 15 N HA -0.389 4.436 4.740 0.141 0.000 0.190 15 N C 2.167 177.757 175.510 0.134 0.000 1.030 15 N CA 3.423 56.561 53.050 0.146 0.000 0.849 15 N CB -0.274 38.268 38.487 0.091 0.000 1.012 15 N HN -0.238 8.162 8.380 0.170 0.082 0.423 16 Q N -0.280 119.606 119.800 0.143 0.000 2.084 16 Q HA -0.322 4.056 4.340 0.063 0.000 0.202 16 Q C 2.489 178.583 176.000 0.157 0.000 0.978 16 Q CA 3.089 58.959 55.803 0.111 0.000 0.844 16 Q CB -0.102 28.689 28.738 0.088 0.000 0.898 16 Q HN -0.124 8.127 8.270 0.145 0.106 0.426 17 Y N 0.304 120.709 120.300 0.176 0.000 2.242 17 Y HA -0.400 4.281 4.550 0.220 0.000 0.291 17 Y C 2.305 178.307 175.900 0.170 0.000 1.137 17 Y CA 2.729 61.002 58.100 0.287 0.000 1.181 17 Y CB -0.101 38.673 38.460 0.524 0.000 0.989 17 Y HN -0.309 8.143 8.280 0.427 0.084 0.527 18 A N -0.243 122.726 122.820 0.248 0.000 1.917 18 A HA -0.501 2.981 4.320 -1.396 0.000 0.219 18 A C 0.947 178.199 177.584 -0.553 0.000 1.182 18 A CA 3.117 54.888 52.037 -0.444 0.000 0.633 18 A CB -0.925 17.989 19.000 -0.143 0.000 0.819 18 A HN 0.348 8.732 8.150 0.391 0.000 0.448 19 A N -3.719 118.982 122.820 -0.199 0.000 2.070 19 A HA -0.252 3.948 4.320 -0.200 0.000 0.220 19 A C 0.909 178.405 177.584 -0.147 0.000 1.159 19 A CA 2.225 54.166 52.037 -0.160 0.000 0.656 19 A CB -0.553 18.409 19.000 -0.063 0.000 0.800 19 A HN -0.292 7.809 8.150 -0.067 0.008 0.453 20 H N -0.735 118.200 119.070 -0.225 0.000 2.256 20 H HA -0.234 4.241 4.556 -0.135 0.000 0.299 20 H C 2.035 177.266 175.328 -0.163 0.000 1.071 20 H CA 2.471 58.416 56.048 -0.172 0.000 1.280 20 H CB 0.510 30.154 29.762 -0.197 0.000 1.370 20 H HN -0.404 7.694 8.280 -0.019 0.171 0.490 21 S N -4.332 111.170 115.700 -0.331 0.000 2.540 21 S HA 0.039 4.306 4.470 -0.338 0.000 0.218 21 S C 0.336 174.752 174.600 -0.306 0.000 0.977 21 S CA 0.541 58.586 58.200 -0.260 0.000 0.918 21 S CB 1.883 65.216 63.200 0.222 0.000 0.806 21 S HN -0.537 7.581 8.310 -0.319 0.000 0.496 22 G N 2.471 110.945 108.800 -0.544 0.000 2.298 22 G HA2 -0.313 3.448 3.960 -0.415 0.000 0.287 22 G HA3 -0.313 3.501 3.960 -0.244 0.000 0.287 22 G C -0.702 174.005 174.900 -0.322 0.000 1.075 22 G CA 0.774 45.634 45.100 -0.399 0.000 0.960 22 G HN -0.467 7.367 8.290 -0.676 0.050 0.502 23 F N -3.842 116.002 119.950 -0.177 0.000 2.461 23 F HA 0.402 4.831 4.527 -0.164 0.000 0.332 23 F C -0.592 175.069 175.800 -0.231 0.000 1.073 23 F CA -3.396 54.466 58.000 -0.231 0.000 1.017 23 F CB 1.276 40.054 39.000 -0.371 0.000 1.301 23 F HN -0.901 6.401 8.300 -1.663 0.000 0.492 24 T N 3.055 117.666 114.554 0.094 0.000 2.744 24 T HA 0.160 4.516 4.350 0.010 0.000 0.291 24 T C -1.234 173.498 174.700 0.054 0.000 0.957 24 T CA -0.172 61.951 62.100 0.038 0.000 1.002 24 T CB 0.743 69.623 68.868 0.021 0.000 0.919 24 T HN -0.009 8.286 8.240 0.091 0.000 0.468 25 L N 6.274 127.542 121.223 0.075 0.000 2.325 25 L HA 0.209 4.647 4.340 0.164 0.000 0.279 25 L C -0.187 176.747 176.870 0.107 0.000 1.054 25 L CA -1.021 53.897 54.840 0.130 0.000 0.804 25 L CB 1.502 43.663 42.059 0.170 0.000 1.200 25 L HN 0.467 8.727 8.230 0.051 0.000 0.436 26 S N 5.592 121.368 115.700 0.126 0.000 2.532 26 S HA 0.248 4.761 4.470 0.071 0.000 0.256 26 S C -2.380 172.275 174.600 0.091 0.000 1.298 26 S CA -0.980 57.274 58.200 0.090 0.000 1.166 26 S CB -0.387 62.858 63.200 0.075 0.000 1.022 26 S HN 0.067 8.481 8.310 0.172 0.000 0.480 27 V N 5.059 125.022 119.914 0.082 0.000 2.851 27 V HA 0.304 4.461 4.120 0.062 0.000 0.307 27 V C -2.035 174.091 176.094 0.054 0.000 1.129 27 V CA -0.877 61.466 62.300 0.073 0.000 0.932 27 V CB 3.822 35.703 31.823 0.096 0.000 1.024 27 V HN -0.038 8.197 8.190 0.075 0.000 0.426 28 D N 6.800 127.225 120.400 0.041 0.000 2.193 28 D HA 0.109 4.769 4.640 0.032 0.000 0.244 28 D C -0.237 176.081 176.300 0.030 0.000 1.064 28 D CA -1.458 52.561 54.000 0.032 0.000 0.845 28 D CB 1.676 42.490 40.800 0.024 0.000 1.148 28 D HN 0.112 8.505 8.370 0.039 0.000 0.464 29 A N 6.910 129.747 122.820 0.028 0.000 3.092 29 A HA -0.067 4.271 4.320 0.029 0.000 0.278 29 A C -0.751 176.845 177.584 0.019 0.000 1.956 29 A CA 0.708 52.760 52.037 0.025 0.000 1.501 29 A CB -1.781 17.233 19.000 0.024 0.000 0.977 29 A HN 0.761 8.928 8.150 0.028 0.000 0.607 30 S N 1.793 117.504 115.700 0.018 0.000 3.324 30 S HA -0.017 4.460 4.470 0.012 0.000 0.229 30 S C 1.959 176.566 174.600 0.012 0.000 1.043 30 S CA 1.349 59.557 58.200 0.013 0.000 1.107 30 S CB 0.942 64.149 63.200 0.012 0.000 1.057 30 S HN 0.447 8.724 8.310 0.021 0.046 0.418 31 L N 3.319 124.549 121.223 0.013 0.000 2.083 31 L HA -0.165 4.179 4.340 0.006 0.000 0.209 31 L C 0.974 177.849 176.870 0.008 0.000 1.083 31 L CA 2.871 57.717 54.840 0.009 0.000 0.752 31 L CB 0.246 42.310 42.059 0.010 0.000 0.899 31 L HN -0.637 7.602 8.230 0.016 0.000 0.433 32 T N -8.414 106.149 114.554 0.014 0.000 3.107 32 T HA -0.036 4.319 4.350 0.008 0.000 0.249 32 T C -0.559 174.149 174.700 0.014 0.000 1.096 32 T CA -0.651 61.457 62.100 0.014 0.000 1.012 32 T CB 0.196 69.079 68.868 0.025 0.000 0.977 32 T HN -0.611 7.632 8.240 0.019 0.008 0.527 33 R N 2.833 123.340 120.500 0.012 0.000 2.291 33 R HA -0.272 4.076 4.340 0.014 0.000 0.333 33 R C 0.482 176.786 176.300 0.008 0.000 1.082 33 R CA 0.078 56.185 56.100 0.011 0.000 0.948 33 R CB -0.989 29.317 30.300 0.011 0.000 1.009 33 R HN -0.830 7.221 8.270 0.012 0.226 0.460 34 G N 6.316 115.120 108.800 0.008 0.000 2.561 34 G HA2 -0.273 3.690 3.960 0.005 0.000 0.203 34 G HA3 -0.273 3.689 3.960 0.004 0.000 0.203 34 G C -1.203 173.699 174.900 0.003 0.000 1.101 34 G CA -0.271 44.832 45.100 0.005 0.000 0.711 34 G HN -0.063 8.233 8.290 0.010 0.000 0.511 35 K N 2.173 122.574 120.400 0.002 0.000 2.401 35 K HA -0.102 4.217 4.320 -0.002 0.000 0.278 35 K C -1.244 175.356 176.600 -0.000 0.000 1.018 35 K CA -0.270 56.016 56.287 -0.001 0.000 0.981 35 K CB 0.020 32.517 32.500 -0.005 0.000 0.933 35 K HN -0.339 7.856 8.250 0.003 0.057 0.477 36 Q N 2.782 122.580 119.800 -0.002 0.000 2.226 36 Q HA 0.158 4.499 4.340 0.002 0.000 0.256 36 Q C -1.778 174.219 176.000 -0.005 0.000 0.962 36 Q CA -0.370 55.432 55.803 -0.001 0.000 0.887 36 Q CB 2.670 31.407 28.738 -0.001 0.000 1.282 36 Q HN 0.428 8.696 8.270 -0.004 0.000 0.449 37 S N 1.140 116.837 115.700 -0.004 0.000 2.647 37 S HA 0.320 4.781 4.470 -0.014 0.000 0.300 37 S C 0.363 174.959 174.600 -0.007 0.000 1.129 37 S CA -1.375 56.819 58.200 -0.010 0.000 1.029 37 S CB 1.351 64.543 63.200 -0.013 0.000 1.007 37 S HN 0.139 8.449 8.310 -0.000 0.000 0.484 38 N N 7.363 126.058 118.700 -0.008 0.000 2.609 38 N HA -0.107 4.631 4.740 -0.003 0.000 0.190 38 N C -0.105 175.403 175.510 -0.003 0.000 1.157 38 N CA 0.978 54.025 53.050 -0.004 0.000 0.918 38 N CB 0.318 38.804 38.487 -0.002 0.000 0.978 38 N HN 0.717 9.091 8.380 -0.011 0.000 0.448 39 G N -1.872 106.924 108.800 -0.007 0.000 2.498 39 G HA2 -0.269 3.692 3.960 0.001 0.000 0.651 39 G HA3 -0.269 3.693 3.960 0.003 0.000 0.651 39 G C -2.405 172.489 174.900 -0.011 0.000 1.284 39 G CA -0.751 44.348 45.100 -0.002 0.000 0.950 39 G HN -0.824 7.374 8.290 -0.012 0.085 0.511 40 L N -0.634 120.594 121.223 0.008 0.000 2.676 40 L HA 0.431 4.755 4.340 -0.027 0.000 0.262 40 L C -2.762 174.183 176.870 0.124 0.000 0.932 40 L CA 0.838 55.666 54.840 -0.021 0.000 0.932 40 L CB 3.623 45.585 42.059 -0.162 0.000 1.355 40 L HN -0.072 8.043 8.230 0.029 0.133 0.421 41 H N 6.447 125.561 119.070 0.073 0.000 3.108 41 H HA 0.614 5.433 4.556 0.109 -0.197 0.301 41 H C -1.397 174.072 175.328 0.234 0.000 1.139 41 H CA -1.387 54.736 56.048 0.125 0.000 1.552 41 H CB 0.940 30.741 29.762 0.065 0.000 1.663 41 H HN 0.113 8.525 8.280 0.219 0.000 0.517 42 G N 4.383 113.285 108.800 0.170 0.000 2.561 42 G HA2 -0.018 3.810 3.960 -0.220 0.000 0.310 42 G HA3 -0.018 3.963 3.960 0.035 0.000 0.310 42 G C -2.718 172.133 174.900 -0.081 0.000 1.292 42 G CA 0.529 45.620 45.100 -0.014 0.000 0.811 42 G HN -0.475 7.999 8.290 0.306 0.000 0.482 43 D N 1.699 121.924 120.400 -0.292 0.000 2.551 43 D HA 0.026 4.722 4.640 -0.098 -0.114 0.223 43 D C -1.341 174.779 176.300 -0.300 0.000 1.144 43 D CA 0.758 54.628 54.000 -0.217 0.000 1.025 43 D CB -1.043 39.646 40.800 -0.186 0.000 1.085 43 D HN 0.123 8.280 8.370 -0.356 0.000 0.506 44 Y N 1.153 121.468 120.300 0.026 0.000 2.360 44 Y HA -0.014 4.573 4.550 0.062 0.000 0.337 44 Y C -1.341 174.644 175.900 0.140 0.000 1.039 44 Y CA -0.236 57.911 58.100 0.079 0.000 1.109 44 Y CB 2.343 40.867 38.460 0.108 0.000 1.201 44 Y HN -0.639 7.709 8.280 0.162 0.030 0.458 45 D N 0.452 121.030 120.400 0.297 0.000 2.564 45 D HA 0.081 5.009 4.640 0.333 -0.088 0.273 45 D C 1.343 177.856 176.300 0.355 0.000 1.192 45 D CA -1.439 52.740 54.000 0.298 0.000 1.080 45 D CB 2.194 43.104 40.800 0.185 0.000 1.160 45 D HN -0.108 8.412 8.370 0.250 0.000 0.607 46 V N -0.039 120.062 119.914 0.313 0.000 2.215 46 V HA -0.460 3.854 4.120 0.324 0.000 0.246 46 V C 1.654 177.751 176.094 0.005 0.000 1.047 46 V CA 3.954 66.393 62.300 0.231 0.000 0.999 46 V CB 0.199 32.151 31.823 0.214 0.000 0.635 46 V HN 0.167 8.525 8.190 0.280 0.000 0.450 47 E N -0.722 119.478 120.200 0.000 0.000 2.077 47 E HA -0.442 3.785 4.350 -0.206 0.000 0.193 47 E C 2.121 178.677 176.600 -0.073 0.000 0.989 47 E CA 3.372 59.717 56.400 -0.091 0.000 0.800 47 E CB -0.370 29.304 29.700 -0.043 0.000 0.746 47 E HN 0.563 8.957 8.360 0.056 0.000 0.452 48 S N -2.087 113.637 115.700 0.040 0.000 2.428 48 S HA -0.188 4.315 4.470 0.056 0.000 0.230 48 S C 2.068 176.742 174.600 0.122 0.000 1.014 48 S CA 2.970 61.237 58.200 0.112 0.000 0.957 48 S CB -0.704 62.615 63.200 0.198 0.000 0.784 48 S HN 0.005 8.364 8.310 0.081 0.000 0.499 49 G N 1.358 110.207 108.800 0.082 0.000 2.403 49 G HA2 -0.163 3.659 3.960 -0.230 0.000 0.216 49 G HA3 -0.163 3.856 3.960 0.098 0.000 0.216 49 G C 0.755 175.519 174.900 -0.227 0.000 1.154 49 G CA 1.744 46.812 45.100 -0.053 0.000 0.784 49 G HN -0.279 8.042 8.290 0.102 0.030 0.538 50 L N 1.163 122.187 121.223 -0.331 0.000 2.056 50 L HA -0.459 3.610 4.340 -0.451 0.000 0.207 50 L C 1.811 178.519 176.870 -0.270 0.000 1.078 50 L CA 2.567 57.152 54.840 -0.425 0.000 0.749 50 L CB -0.477 41.203 42.059 -0.631 0.000 0.901 50 L HN -0.728 7.311 8.230 -0.319 0.000 0.433 51 Q N -1.700 117.982 119.800 -0.196 0.000 2.096 51 Q HA -0.382 3.877 4.340 -0.136 0.000 0.204 51 Q C 3.062 178.995 176.000 -0.113 0.000 0.982 51 Q CA 3.164 58.889 55.803 -0.129 0.000 0.850 51 Q CB -0.217 28.477 28.738 -0.074 0.000 0.901 51 Q HN -0.581 7.577 8.270 -0.187 0.000 0.422 52 Q N -1.040 118.680 119.800 -0.133 0.000 2.123 52 Q HA -0.194 4.092 4.340 -0.089 0.000 0.199 52 Q C 2.756 178.669 176.000 -0.146 0.000 0.966 52 Q CA 2.235 57.950 55.803 -0.147 0.000 0.845 52 Q CB -0.032 28.541 28.738 -0.275 0.000 0.907 52 Q HN -0.611 7.571 8.270 -0.146 0.000 0.439 53 L N -1.252 119.870 121.223 -0.168 0.000 2.349 53 L HA -0.241 4.035 4.340 -0.108 0.000 0.220 53 L C 1.407 178.215 176.870 -0.103 0.000 1.130 53 L CA 2.015 56.777 54.840 -0.130 0.000 0.791 53 L CB -0.576 41.396 42.059 -0.146 0.000 0.918 53 L HN -0.247 7.780 8.230 -0.203 0.082 0.444 54 L N -3.971 117.187 121.223 -0.108 0.000 2.456 54 L HA -0.250 4.041 4.340 -0.082 0.000 0.224 54 L C 0.484 177.318 176.870 -0.059 0.000 1.148 54 L CA 0.465 55.255 54.840 -0.084 0.000 0.825 54 L CB -0.583 41.425 42.059 -0.085 0.000 0.937 54 L HN -1.001 6.990 8.230 -0.125 0.164 0.450 55 D N -1.157 119.209 120.400 -0.058 0.000 2.349 55 D HA -0.215 4.405 4.640 -0.034 0.000 0.266 55 D C 0.157 176.437 176.300 -0.032 0.000 1.293 55 D CA 1.501 55.477 54.000 -0.040 0.000 0.926 55 D CB 0.020 40.797 40.800 -0.038 0.000 1.090 55 D HN -0.296 7.844 8.370 -0.072 0.188 0.502 56 G N 5.088 113.872 108.800 -0.026 0.000 2.201 56 G HA2 -0.351 3.600 3.960 -0.016 0.000 0.212 56 G HA3 -0.351 3.598 3.960 -0.018 0.000 0.212 56 G C -0.780 174.108 174.900 -0.020 0.000 0.994 56 G CA -0.062 45.026 45.100 -0.020 0.000 0.644 56 G HN -0.108 8.167 8.290 -0.025 0.000 0.508 57 S N 0.112 115.796 115.700 -0.027 0.000 2.677 57 S HA 0.370 4.828 4.470 -0.020 0.000 0.304 57 S C -0.979 173.604 174.600 -0.028 0.000 1.108 57 S CA -0.793 57.391 58.200 -0.027 0.000 0.944 57 S CB 2.495 65.675 63.200 -0.034 0.000 1.127 57 S HN -0.479 7.641 8.310 -0.032 0.171 0.511 58 G N -0.186 108.598 108.800 -0.026 0.000 3.735 58 G HA2 0.303 4.246 3.960 -0.028 0.000 0.283 58 G HA3 0.303 4.251 3.960 -0.021 0.000 0.283 58 G C -1.358 173.524 174.900 -0.030 0.000 1.007 58 G CA -0.490 44.595 45.100 -0.026 0.000 0.821 58 G HN 0.361 8.637 8.290 -0.023 0.000 0.505 59 L N -1.720 119.481 121.223 -0.035 0.000 2.569 59 L HA 0.115 4.436 4.340 -0.032 0.000 0.247 59 L C -0.493 176.343 176.870 -0.057 0.000 1.135 59 L CA -0.649 54.168 54.840 -0.039 0.000 0.812 59 L CB 1.491 43.528 42.059 -0.035 0.000 1.431 59 L HN -0.628 7.514 8.230 -0.037 0.066 0.499 60 Q N -1.614 118.148 119.800 -0.064 0.000 2.275 60 Q HA 0.276 4.555 4.340 -0.102 0.000 0.266 60 Q C -1.803 174.129 176.000 -0.114 0.000 1.002 60 Q CA -1.204 54.546 55.803 -0.089 0.000 0.761 60 Q CB 3.182 31.877 28.738 -0.072 0.000 1.255 60 Q HN 0.001 8.239 8.270 -0.054 0.000 0.446 61 V N 5.557 125.363 119.914 -0.181 0.000 2.389 61 V HA -0.136 3.880 4.120 -0.174 0.000 0.264 61 V C -0.546 175.376 176.094 -0.288 0.000 1.049 61 V CA 0.209 62.354 62.300 -0.258 0.000 0.932 61 V CB 0.066 31.626 31.823 -0.437 0.000 1.011 61 V HN 0.318 8.392 8.190 -0.193 0.000 0.475 62 K N 9.156 129.446 120.400 -0.184 0.000 2.394 62 K HA 0.479 4.698 4.320 -0.168 0.000 0.260 62 K C -2.698 173.859 176.600 -0.071 0.000 0.967 62 K CA -4.157 52.051 56.287 -0.131 0.000 0.855 62 K CB 2.953 35.415 32.500 -0.064 0.000 1.101 62 K HN 0.337 8.516 8.250 -0.119 0.000 0.433 63 P HA -0.120 4.658 4.420 0.365 -0.138 0.260 63 P C -1.049 176.308 177.300 0.095 0.000 1.185 63 P CA 0.334 63.499 63.100 0.109 0.000 0.763 63 P CB 0.052 31.788 31.700 0.059 0.000 0.776 64 L N 3.904 125.208 121.223 0.135 0.000 2.005 64 L HA -0.130 4.246 4.340 0.060 0.000 0.207 64 L C 0.081 176.982 176.870 0.051 0.000 1.072 64 L CA 0.955 55.841 54.840 0.077 0.000 0.744 64 L CB 0.458 42.564 42.059 0.078 0.000 0.895 64 L HN 0.308 8.629 8.230 0.217 0.040 0.433 65 G N -6.097 102.733 108.800 0.050 0.000 2.473 65 G HA2 -0.043 3.936 3.960 0.032 0.000 0.298 65 G HA3 -0.043 3.933 3.960 0.026 0.000 0.298 65 G C -1.845 173.070 174.900 0.025 0.000 1.575 65 G CA -0.328 44.791 45.100 0.032 0.000 0.846 65 G HN -0.908 7.417 8.290 0.058 0.000 0.585 66 N N 0.600 119.314 118.700 0.023 0.000 3.921 66 N HA -0.381 4.372 4.740 0.021 0.000 0.220 66 N C -0.475 175.045 175.510 0.017 0.000 0.235 66 N CA 2.591 55.653 53.050 0.019 0.000 2.805 66 N CB -0.616 37.880 38.487 0.016 0.000 1.351 66 N HN 0.399 8.793 8.380 0.023 0.000 0.341 67 N N 1.239 119.936 118.700 -0.006 0.000 2.110 67 N HA 0.138 4.857 4.740 -0.036 0.000 0.230 67 N C -1.731 173.623 175.510 -0.260 0.000 1.353 67 N CA -0.290 52.724 53.050 -0.062 0.000 0.807 67 N CB 1.860 40.354 38.487 0.011 0.000 1.244 67 N HN 0.110 8.463 8.380 -0.007 0.024 0.504 68 S N -1.082 114.527 115.700 -0.152 0.000 2.745 68 S HA 0.482 4.695 4.470 -0.429 0.000 0.292 68 S C -1.212 173.355 174.600 -0.054 0.000 1.133 68 S CA -0.220 57.850 58.200 -0.216 0.000 0.998 68 S CB 2.223 65.401 63.200 -0.037 0.000 1.087 68 S HN -0.106 8.066 8.310 -0.042 0.113 0.551 69 W N -2.188 119.068 121.300 -0.073 0.000 3.029 69 W HA 0.327 5.010 4.660 -0.109 -0.088 0.339 69 W C -0.986 175.514 176.519 -0.031 0.000 1.198 69 W CA -1.359 55.932 57.345 -0.090 0.000 1.148 69 W CB 3.529 32.909 29.460 -0.134 0.000 1.451 69 W HN 0.588 8.788 8.180 0.033 0.000 0.564 70 T N 0.612 115.292 114.554 0.209 0.000 2.916 70 T HA 0.389 4.991 4.350 0.136 -0.171 0.305 70 T C -2.039 172.703 174.700 0.070 0.000 1.119 70 T CA -1.322 60.850 62.100 0.121 0.000 1.008 70 T CB 2.731 71.643 68.868 0.074 0.000 1.129 70 T HN 1.013 9.238 8.240 0.173 0.119 0.480 71 L N 6.942 128.199 121.223 0.057 0.000 2.268 71 L HA 0.322 4.660 4.340 -0.003 0.000 0.289 71 L C -1.048 175.825 176.870 0.006 0.000 1.064 71 L CA -0.873 53.980 54.840 0.021 0.000 0.824 71 L CB 0.727 42.804 42.059 0.030 0.000 1.202 71 L HN 0.364 8.635 8.230 0.067 0.000 0.433 72 E N 7.721 127.913 120.200 -0.014 0.000 2.152 72 E HA 0.317 4.664 4.350 -0.005 0.000 0.285 72 E C -2.036 174.553 176.600 -0.018 0.000 1.043 72 E CA -3.200 53.191 56.400 -0.015 0.000 0.839 72 E CB 1.942 31.628 29.700 -0.023 0.000 1.069 72 E HN -0.131 8.212 8.360 -0.028 0.000 0.399 73 P HA 0.062 4.475 4.420 -0.013 0.000 0.287 73 P C -1.786 175.506 177.300 -0.013 0.000 1.307 73 P CA -0.577 62.517 63.100 -0.011 0.000 0.777 73 P CB 0.245 31.942 31.700 -0.004 0.000 0.883 74 A N 4.718 127.528 122.820 -0.017 0.000 3.411 74 A HA 0.158 4.470 4.320 -0.013 0.000 0.238 74 A C -2.195 175.378 177.584 -0.019 0.000 1.140 74 A CA -1.033 50.994 52.037 -0.017 0.000 0.980 74 A CB 0.222 19.211 19.000 -0.019 0.000 1.371 74 A HN 0.029 8.167 8.150 -0.020 0.000 0.700 75 P HA 0.135 4.786 4.420 -0.020 -0.243 0.206 75 P C -0.591 176.700 177.300 -0.014 0.000 1.212 75 P CA 0.364 63.455 63.100 -0.016 0.000 0.919 75 P CB 0.689 32.381 31.700 -0.013 0.000 0.755 76 A N -2.432 120.381 122.820 -0.011 0.000 3.365 76 A HA 0.323 4.637 4.320 -0.011 0.000 0.258 76 A C -1.830 175.750 177.584 -0.008 0.000 0.964 76 A CA -1.057 50.974 52.037 -0.010 0.000 0.988 76 A CB -0.421 18.574 19.000 -0.009 0.000 1.193 76 A HN -0.286 7.858 8.150 -0.010 0.000 0.508 77 P HA 0.070 4.487 4.420 -0.006 0.000 0.251 77 P C -1.177 176.119 177.300 -0.006 0.000 1.223 77 P CA 0.294 63.390 63.100 -0.007 0.000 0.796 77 P CB 0.263 31.959 31.700 -0.007 0.000 1.068 78 K N -2.646 117.750 120.400 -0.007 0.000 2.663 78 K HA 0.101 4.418 4.320 -0.005 0.000 0.267 78 K C -0.881 175.715 176.600 -0.007 0.000 1.004 78 K CA -0.143 56.141 56.287 -0.006 0.000 0.947 78 K CB 0.226 32.723 32.500 -0.005 0.000 1.372 78 K HN -0.578 7.613 8.250 -0.008 0.054 0.411 79 E N 3.347 123.544 120.200 -0.006 0.000 2.422 79 E HA 0.050 4.396 4.350 -0.008 0.000 0.267 79 E C -0.725 175.871 176.600 -0.006 0.000 1.466 79 E CA -0.310 56.086 56.400 -0.007 0.000 1.767 79 E CB -1.529 28.167 29.700 -0.006 0.000 1.471 79 E HN 0.348 8.705 8.360 -0.006 0.000 0.446 80 D N 0.000 120.396 120.400 -0.006 0.000 6.856 80 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 80 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 80 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 80 D HN 0.000 8.255 8.370 -0.007 0.111 0.683