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 2nln_1_A DATA FIRST_RESID 1 DATA SEQUENCE SITDILSAED IAAALQECQD PDTFEPQKFF QTSGLSKMSA SQVKDIFRFI DATA SEQUENCE DNDQSGYLDG DELKYFLQKF QSDARELTES ETKSLMDAAD NDGDGKIGAD DATA SEQUENCE EFQEMVHS 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 S HA 0.000 4.390 4.470 -0.133 0.000 0.327 1 S C 0.000 174.576 174.600 -0.040 0.000 1.055 1 S CA 0.000 58.138 58.200 -0.104 0.000 1.107 1 S CB 0.000 63.083 63.200 -0.195 0.000 0.593 2 I N -0.864 119.725 120.570 0.031 0.000 5.154 2 I HA 0.077 4.251 4.170 0.008 0.000 0.321 2 I C -0.268 175.920 176.117 0.118 0.000 1.120 2 I CA 1.508 62.858 61.300 0.085 0.000 1.524 2 I CB 1.482 39.618 38.000 0.226 0.000 1.880 2 I HN -0.194 8.034 8.210 0.031 0.000 0.588 3 T N -0.031 114.601 114.554 0.131 0.000 2.996 3 T HA -0.341 4.080 4.350 0.118 0.000 0.271 3 T C 1.430 176.164 174.700 0.057 0.000 1.126 3 T CA 3.071 65.232 62.100 0.102 0.000 1.103 3 T CB -0.502 68.420 68.868 0.090 0.000 0.870 3 T HN 0.225 8.548 8.240 0.138 0.000 0.528 4 D N 2.536 122.959 120.400 0.038 0.000 2.133 4 D HA -0.235 4.415 4.640 0.017 0.000 0.192 4 D C 0.237 176.553 176.300 0.026 0.000 1.001 4 D CA 2.674 56.687 54.000 0.022 0.000 0.844 4 D CB 0.349 41.154 40.800 0.008 0.000 0.944 4 D HN 0.276 8.607 8.370 0.036 0.061 0.447 5 I N -0.728 119.863 120.570 0.035 0.000 2.595 5 I HA 0.096 4.285 4.170 0.031 0.000 0.276 5 I C -1.947 174.200 176.117 0.051 0.000 1.109 5 I CA -0.497 60.825 61.300 0.036 0.000 1.084 5 I CB 0.521 38.538 38.000 0.029 0.000 1.206 5 I HN -0.632 7.601 8.210 0.039 0.000 0.486 6 L N 2.722 123.976 121.223 0.052 0.000 3.020 6 L HA 0.174 4.547 4.340 0.054 0.000 0.273 6 L C -1.864 175.028 176.870 0.036 0.000 1.018 6 L CA -0.041 54.834 54.840 0.058 0.000 0.950 6 L CB 4.423 46.543 42.059 0.102 0.000 1.510 6 L HN 0.010 8.266 8.230 0.043 0.000 0.404 7 S N 2.116 117.828 115.700 0.019 0.000 2.422 7 S HA 0.213 4.685 4.470 0.003 0.000 0.283 7 S C 0.169 174.755 174.600 -0.024 0.000 1.163 7 S CA 0.053 58.251 58.200 -0.004 0.000 1.054 7 S CB 0.680 63.871 63.200 -0.015 0.000 0.967 7 S HN 0.433 8.757 8.310 0.023 0.000 0.499 8 A N 7.549 130.362 122.820 -0.012 0.000 1.877 8 A HA -0.293 4.020 4.320 -0.011 0.000 0.216 8 A C 1.861 179.410 177.584 -0.057 0.000 1.186 8 A CA 3.330 55.356 52.037 -0.019 0.000 0.620 8 A CB -0.606 18.397 19.000 0.005 0.000 0.822 8 A HN 0.867 9.016 8.150 -0.002 0.000 0.443 9 E N -1.402 118.770 120.200 -0.046 0.000 2.028 9 E HA -0.296 4.024 4.350 -0.049 0.000 0.191 9 E C 2.365 178.912 176.600 -0.087 0.000 0.988 9 E CA 3.013 59.381 56.400 -0.054 0.000 0.799 9 E CB -1.016 28.664 29.700 -0.034 0.000 0.755 9 E HN 0.463 8.804 8.360 -0.031 0.000 0.447 10 D N -0.115 120.234 120.400 -0.084 0.000 2.228 10 D HA -0.244 4.344 4.640 -0.087 0.000 0.203 10 D C 2.497 178.685 176.300 -0.187 0.000 0.988 10 D CA 3.012 56.950 54.000 -0.103 0.000 0.864 10 D CB -0.575 40.181 40.800 -0.072 0.000 0.928 10 D HN 0.177 8.511 8.370 -0.060 0.000 0.469 11 I N 0.006 120.416 120.570 -0.267 0.000 2.142 11 I HA -0.422 3.348 4.170 -0.667 0.000 0.240 11 I C 1.807 177.589 176.117 -0.559 0.000 1.078 11 I CA 3.752 64.694 61.300 -0.596 0.000 1.343 11 I CB -0.092 37.503 38.000 -0.675 0.000 1.046 11 I HN -0.396 7.543 8.210 -0.193 0.155 0.405 12 A N -0.731 121.909 122.820 -0.300 0.000 1.865 12 A HA -0.406 3.824 4.320 -0.149 0.000 0.217 12 A C 1.767 179.277 177.584 -0.123 0.000 1.191 12 A CA 3.327 55.266 52.037 -0.163 0.000 0.623 12 A CB -1.351 17.604 19.000 -0.074 0.000 0.826 12 A HN -0.377 7.633 8.150 -0.233 0.000 0.444 13 A N -2.056 120.698 122.820 -0.110 0.000 1.858 13 A HA -0.344 3.947 4.320 -0.049 0.000 0.216 13 A C 1.853 179.385 177.584 -0.087 0.000 1.190 13 A CA 2.770 54.762 52.037 -0.075 0.000 0.617 13 A CB -0.728 18.236 19.000 -0.061 0.000 0.827 13 A HN -0.307 7.774 8.150 -0.115 0.000 0.443 14 A N -1.854 120.886 122.820 -0.134 0.000 1.903 14 A HA -0.333 3.932 4.320 -0.091 0.000 0.219 14 A C 1.607 179.125 177.584 -0.111 0.000 1.191 14 A CA 2.796 54.754 52.037 -0.133 0.000 0.638 14 A CB -0.542 18.348 19.000 -0.183 0.000 0.823 14 A HN 0.127 8.072 8.150 -0.149 0.116 0.451 15 L N -2.958 118.175 121.223 -0.149 0.000 2.034 15 L HA -0.226 4.131 4.340 0.028 0.000 0.203 15 L C 1.957 178.843 176.870 0.028 0.000 1.074 15 L CA 2.345 57.179 54.840 -0.011 0.000 0.748 15 L CB 0.360 42.473 42.059 0.091 0.000 0.905 15 L HN 0.160 8.041 8.230 -0.253 0.198 0.439 16 Q N -4.182 115.624 119.800 0.010 0.000 2.561 16 Q HA -0.226 4.146 4.340 0.054 0.000 0.217 16 Q C 1.953 177.963 176.000 0.017 0.000 0.980 16 Q CA 0.587 56.406 55.803 0.027 0.000 0.927 16 Q CB -1.278 27.470 28.738 0.016 0.000 0.980 16 Q HN 0.576 8.697 8.270 -0.031 0.130 0.525 17 E N -0.126 120.076 120.200 0.003 0.000 1.998 17 E HA -0.199 4.151 4.350 0.000 0.000 0.196 17 E C 0.804 177.415 176.600 0.018 0.000 1.003 17 E CA 2.471 58.873 56.400 0.004 0.000 0.829 17 E CB 0.127 29.823 29.700 -0.007 0.000 0.777 17 E HN -0.127 8.134 8.360 -0.007 0.094 0.460 18 C N -1.155 118.162 119.300 0.029 0.000 3.038 18 C HA 0.078 4.556 4.460 0.030 0.000 0.279 18 C C -0.228 174.792 174.990 0.050 0.000 1.276 18 C CA -1.236 57.805 59.018 0.038 0.000 1.697 18 C CB 0.096 27.864 27.740 0.046 0.000 2.032 18 C HN 0.187 8.434 8.230 0.029 0.000 0.636 19 Q N 0.610 120.446 119.800 0.059 0.000 2.342 19 Q HA -0.218 4.175 4.340 0.089 0.000 0.330 19 Q C -1.522 174.518 176.000 0.066 0.000 1.117 19 Q CA 1.933 57.783 55.803 0.078 0.000 1.010 19 Q CB 0.819 29.616 28.738 0.100 0.000 1.204 19 Q HN -0.554 7.684 8.270 0.052 0.063 0.400 20 D N 2.295 122.735 120.400 0.067 0.000 2.997 20 D HA 0.046 4.723 4.640 0.061 0.000 0.276 20 D C -2.449 173.876 176.300 0.041 0.000 1.141 20 D CA -0.870 53.161 54.000 0.051 0.000 0.727 20 D CB 1.875 42.693 40.800 0.030 0.000 1.306 20 D HN 0.058 8.476 8.370 0.080 0.000 0.439 21 P HA 0.176 4.745 4.420 0.036 -0.127 0.235 21 P C -1.523 175.765 177.300 -0.019 0.000 1.765 21 P CA 0.690 63.804 63.100 0.023 0.000 1.034 21 P CB -1.318 30.402 31.700 0.033 0.000 1.984 22 D N -1.299 119.068 120.400 -0.056 0.000 4.359 22 D HA -0.152 4.405 4.640 -0.138 0.000 0.179 22 D C -0.767 175.432 176.300 -0.168 0.000 0.415 22 D CA 1.635 55.569 54.000 -0.110 0.000 0.619 22 D CB 0.204 40.961 40.800 -0.071 0.000 1.635 22 D HN 0.438 8.729 8.370 -0.047 0.051 0.074 23 T N 1.875 116.356 114.554 -0.122 0.000 3.046 23 T HA 0.067 4.339 4.350 -0.129 0.000 0.242 23 T C -0.409 174.224 174.700 -0.112 0.000 1.018 23 T CA 1.047 63.088 62.100 -0.098 0.000 1.131 23 T CB 1.757 70.635 68.868 0.015 0.000 0.904 23 T HN -0.407 7.795 8.240 -0.064 0.000 0.459 24 F N -2.341 117.595 119.950 -0.023 0.000 3.034 24 F HA -0.080 4.412 4.527 -0.059 0.000 0.506 24 F C -1.167 174.597 175.800 -0.060 0.000 1.055 24 F CA -0.564 57.403 58.000 -0.056 0.000 1.710 24 F CB -1.733 37.221 39.000 -0.076 0.000 2.291 24 F HN -0.720 7.571 8.300 -0.016 0.000 0.770 25 E N 1.646 121.937 120.200 0.151 0.000 2.072 25 E HA -0.067 4.368 4.350 0.142 0.000 0.190 25 E C -0.631 175.999 176.600 0.051 0.000 0.982 25 E CA 3.792 60.284 56.400 0.153 0.000 0.803 25 E CB -0.963 28.879 29.700 0.238 0.000 0.755 25 E HN -0.445 8.218 8.360 0.119 -0.232 0.453 26 P HA 0.054 4.004 4.420 -0.785 0.000 0.214 26 P C 1.122 177.337 177.300 -1.808 0.000 1.152 26 P CA 2.419 65.123 63.100 -0.661 0.000 0.874 26 P CB -0.185 31.592 31.700 0.128 0.000 0.782 27 Q N -1.652 117.686 119.800 -0.770 0.000 2.135 27 Q HA -0.333 3.689 4.340 -0.530 0.000 0.204 27 Q C 2.267 177.939 176.000 -0.548 0.000 0.981 27 Q CA 3.746 59.176 55.803 -0.622 0.000 0.856 27 Q CB -1.232 27.203 28.738 -0.507 0.000 0.902 27 Q HN 0.492 8.631 8.270 -0.219 0.000 0.425 28 K N -2.129 118.047 120.400 -0.372 0.000 2.057 28 K HA -0.206 3.986 4.320 -0.214 0.000 0.206 28 K C 2.223 178.722 176.600 -0.167 0.000 1.050 28 K CA 2.490 58.653 56.287 -0.207 0.000 0.935 28 K CB -0.523 31.938 32.500 -0.066 0.000 0.715 28 K HN -0.776 7.298 8.250 -0.266 0.016 0.439 29 F N 1.166 120.852 119.950 -0.441 0.000 2.065 29 F HA -0.361 4.145 4.527 -0.161 -0.076 0.298 29 F C 2.028 177.757 175.800 -0.118 0.000 1.112 29 F CA 3.115 60.922 58.000 -0.320 0.000 1.212 29 F CB -0.085 38.610 39.000 -0.509 0.000 0.975 29 F HN -0.875 7.260 8.300 -0.274 0.000 0.476 30 F N -3.947 116.149 119.950 0.244 0.000 2.074 30 F HA -0.301 4.386 4.527 0.266 0.000 0.293 30 F C 2.844 178.693 175.800 0.080 0.000 1.116 30 F CA 0.940 59.051 58.000 0.185 0.000 1.212 30 F CB -1.601 37.514 39.000 0.192 0.000 0.998 30 F HN -0.094 7.748 8.300 -0.763 0.000 0.471 31 Q N -0.386 119.506 119.800 0.154 0.000 1.948 31 Q HA -0.292 4.093 4.340 0.074 0.000 0.205 31 Q C 2.776 178.780 176.000 0.006 0.000 0.992 31 Q CA 3.649 59.474 55.803 0.037 0.000 0.849 31 Q CB -0.232 28.454 28.738 -0.088 0.000 0.918 31 Q HN 0.555 8.760 8.270 0.070 0.107 0.421 32 T N -0.620 113.911 114.554 -0.038 0.000 2.624 32 T HA -0.401 3.924 4.350 -0.042 0.000 0.268 32 T C 0.727 175.409 174.700 -0.029 0.000 1.041 32 T CA 4.049 66.122 62.100 -0.044 0.000 1.159 32 T CB -0.223 68.606 68.868 -0.065 0.000 0.863 32 T HN -0.303 7.896 8.240 -0.068 0.000 0.434 33 S N -1.006 114.674 115.700 -0.034 0.000 2.341 33 S HA -0.051 4.394 4.470 -0.043 0.000 0.216 33 S C 1.534 176.146 174.600 0.021 0.000 1.034 33 S CA 2.240 60.419 58.200 -0.035 0.000 0.964 33 S CB 0.802 63.934 63.200 -0.113 0.000 0.882 33 S HN -0.608 7.680 8.310 -0.037 0.000 0.469 34 G N -0.248 108.602 108.800 0.084 0.000 2.688 34 G HA2 0.201 4.205 3.960 0.074 0.000 0.214 34 G HA3 0.201 4.252 3.960 0.153 0.000 0.214 34 G C 0.942 175.910 174.900 0.113 0.000 1.211 34 G CA 0.835 46.002 45.100 0.110 0.000 0.853 34 G HN 0.028 8.300 8.290 0.118 0.089 0.591 35 L N 1.529 122.853 121.223 0.167 0.000 2.064 35 L HA -0.368 4.068 4.340 0.161 0.000 0.216 35 L C 2.146 179.065 176.870 0.081 0.000 1.077 35 L CA 2.668 57.600 54.840 0.153 0.000 0.766 35 L CB -0.603 41.577 42.059 0.202 0.000 0.890 35 L HN 0.392 8.610 8.230 0.231 0.152 0.435 36 S N -0.411 115.321 115.700 0.052 0.000 2.414 36 S HA -0.349 4.123 4.470 0.004 0.000 0.241 36 S C 0.528 175.139 174.600 0.019 0.000 1.079 36 S CA 2.847 61.058 58.200 0.019 0.000 1.087 36 S CB 0.030 63.233 63.200 0.006 0.000 0.927 36 S HN -0.133 8.096 8.310 0.060 0.118 0.456 37 K N -3.034 117.384 120.400 0.030 0.000 3.320 37 K HA 0.212 4.544 4.320 0.020 0.000 0.194 37 K C -1.625 174.997 176.600 0.036 0.000 1.085 37 K CA -0.801 55.501 56.287 0.025 0.000 0.901 37 K CB 0.463 32.973 32.500 0.016 0.000 0.765 37 K HN -0.432 7.824 8.250 0.040 0.018 0.480 38 M N -0.243 119.388 119.600 0.052 0.000 2.535 38 M HA 0.229 4.737 4.480 0.047 0.000 0.314 38 M C -0.394 175.944 176.300 0.064 0.000 1.153 38 M CA -1.148 54.187 55.300 0.058 0.000 0.924 38 M CB 2.361 35.005 32.600 0.073 0.000 1.710 38 M HN -0.551 7.774 8.290 0.058 0.000 0.451 39 S N 1.669 117.402 115.700 0.056 0.000 2.617 39 S HA 0.026 4.536 4.470 0.067 0.000 0.259 39 S C 0.623 175.264 174.600 0.069 0.000 1.301 39 S CA -0.405 57.830 58.200 0.059 0.000 0.984 39 S CB 1.276 64.501 63.200 0.042 0.000 0.954 39 S HN 0.147 8.485 8.310 0.047 0.000 0.572 40 A N 1.898 124.758 122.820 0.067 0.000 1.902 40 A HA -0.248 4.126 4.320 0.089 0.000 0.217 40 A C 1.807 179.410 177.584 0.032 0.000 1.181 40 A CA 2.961 55.033 52.037 0.059 0.000 0.623 40 A CB -0.469 18.550 19.000 0.031 0.000 0.818 40 A HN 0.447 8.635 8.150 0.064 0.000 0.443 41 S N -1.200 114.511 115.700 0.018 0.000 2.369 41 S HA -0.370 4.095 4.470 -0.008 0.000 0.225 41 S C 2.022 176.625 174.600 0.005 0.000 1.043 41 S CA 3.414 61.616 58.200 0.004 0.000 1.074 41 S CB -0.560 62.643 63.200 0.005 0.000 0.962 41 S HN 0.033 8.356 8.310 0.021 0.000 0.433 42 Q N -0.144 119.665 119.800 0.015 0.000 2.248 42 Q HA -0.263 4.081 4.340 0.006 0.000 0.208 42 Q C 1.655 177.654 176.000 -0.002 0.000 0.984 42 Q CA 2.799 58.609 55.803 0.012 0.000 0.875 42 Q CB -1.319 27.435 28.738 0.026 0.000 0.910 42 Q HN 0.552 8.836 8.270 0.022 0.000 0.433 43 V N 0.853 120.774 119.914 0.012 0.000 2.469 43 V HA -0.588 3.514 4.120 -0.030 0.000 0.251 43 V C 1.745 177.782 176.094 -0.095 0.000 1.064 43 V CA 4.213 66.505 62.300 -0.014 0.000 1.066 43 V CB -0.664 31.220 31.823 0.102 0.000 0.667 43 V HN -0.299 7.752 8.190 0.031 0.158 0.461 44 K N -0.684 119.689 120.400 -0.045 0.000 2.032 44 K HA -0.414 3.870 4.320 -0.061 0.000 0.209 44 K C 2.337 178.967 176.600 0.050 0.000 1.048 44 K CA 3.912 60.189 56.287 -0.017 0.000 0.927 44 K CB -0.583 31.903 32.500 -0.022 0.000 0.712 44 K HN 0.337 8.421 8.250 -0.026 0.150 0.441 45 D N -1.006 119.388 120.400 -0.011 0.000 2.117 45 D HA -0.194 4.438 4.640 -0.012 0.000 0.198 45 D C 2.619 178.855 176.300 -0.106 0.000 0.982 45 D CA 2.974 56.955 54.000 -0.032 0.000 0.828 45 D CB 0.184 40.971 40.800 -0.023 0.000 0.967 45 D HN -0.707 7.567 8.370 -0.018 0.085 0.464 46 I N 0.764 121.235 120.570 -0.164 0.000 2.099 46 I HA -0.440 3.780 4.170 -0.237 -0.192 0.239 46 I C 2.053 177.831 176.117 -0.565 0.000 1.066 46 I CA 3.549 64.652 61.300 -0.329 0.000 1.324 46 I CB 0.096 37.904 38.000 -0.320 0.000 1.037 46 I HN -0.043 8.034 8.210 -0.119 0.062 0.401 47 F N 0.485 119.912 119.950 -0.872 0.000 2.127 47 F HA -0.536 3.042 4.527 -1.582 0.000 0.299 47 F C 0.700 176.250 175.800 -0.417 0.000 1.068 47 F CA 3.640 61.090 58.000 -0.917 0.000 1.263 47 F CB -0.194 38.452 39.000 -0.590 0.000 1.016 47 F HN 0.791 8.646 8.300 -0.534 0.125 0.491 48 R N -3.185 116.956 120.500 -0.599 0.000 2.249 48 R HA -0.389 3.432 4.340 -0.864 0.000 0.230 48 R C 1.451 177.504 176.300 -0.413 0.000 1.121 48 R CA 1.061 56.819 56.100 -0.569 0.000 0.997 48 R CB -1.415 28.721 30.300 -0.274 0.000 0.867 48 R HN -0.734 7.220 8.270 -0.291 0.142 0.465 49 F N -1.631 118.025 119.950 -0.490 0.000 2.025 49 F HA -0.363 3.965 4.527 -0.331 0.000 0.297 49 F C 0.738 176.459 175.800 -0.130 0.000 1.132 49 F CA 2.858 60.652 58.000 -0.343 0.000 1.191 49 F CB 0.451 39.194 39.000 -0.429 0.000 0.963 49 F HN 0.081 7.998 8.300 -0.319 0.192 0.481 50 I N -5.013 115.669 120.570 0.187 0.000 2.090 50 I HA -0.207 4.363 4.170 0.666 0.000 0.160 50 I C -0.086 176.056 176.117 0.043 0.000 1.436 50 I CA 0.291 61.770 61.300 0.298 0.000 0.540 50 I CB 0.211 38.387 38.000 0.293 0.000 1.912 50 I HN -0.935 7.361 8.210 0.143 0.000 1.138 51 D N -2.133 118.300 120.400 0.056 0.000 2.357 51 D HA -0.009 4.653 4.640 0.037 0.000 0.242 51 D C 0.211 176.398 176.300 -0.189 0.000 1.153 51 D CA 0.708 54.709 54.000 0.003 0.000 0.918 51 D CB 0.850 41.697 40.800 0.079 0.000 1.181 51 D HN -0.038 8.397 8.370 0.108 0.000 0.435 52 N N -0.699 117.924 118.700 -0.129 0.000 2.171 52 N HA -0.256 4.278 4.740 -0.344 0.000 0.184 52 N C -0.565 174.946 175.510 0.002 0.000 1.021 52 N CA 2.496 55.450 53.050 -0.159 0.000 0.854 52 N CB 0.687 39.132 38.487 -0.071 0.000 0.994 52 N HN 0.388 8.740 8.380 -0.047 0.000 0.426 53 D N -8.325 112.109 120.400 0.056 0.000 1.104 53 D HA -0.122 4.627 4.640 0.182 0.000 0.867 53 D C -0.169 176.153 176.300 0.036 0.000 0.379 53 D CA 0.505 54.564 54.000 0.098 0.000 1.365 53 D CB -0.294 40.554 40.800 0.079 0.000 1.172 53 D HN -0.426 7.963 8.370 0.032 0.000 0.391 54 Q N -1.190 118.626 119.800 0.026 0.000 2.005 54 Q HA -0.325 4.035 4.340 0.035 0.000 0.173 54 Q C -0.280 175.714 176.000 -0.011 0.000 2.929 54 Q CA 2.519 58.339 55.803 0.028 0.000 0.200 54 Q CB -1.077 27.700 28.738 0.065 0.000 0.211 54 Q HN 0.287 8.573 8.270 0.027 0.000 0.373 55 S N 0.237 115.897 115.700 -0.066 0.000 3.022 55 S HA 0.109 4.518 4.470 -0.101 0.000 0.247 55 S C -0.255 174.105 174.600 -0.400 0.000 0.845 55 S CA -0.070 58.049 58.200 -0.134 0.000 1.104 55 S CB 0.457 63.628 63.200 -0.048 0.000 1.228 55 S HN 0.075 8.251 8.310 -0.067 0.094 0.532 56 G N 0.039 108.571 108.800 -0.448 0.000 2.259 56 G HA2 -0.292 3.409 3.960 -0.432 0.000 0.217 56 G HA3 -0.292 2.897 3.960 -1.285 0.000 0.217 56 G C -1.569 172.810 174.900 -0.868 0.000 1.001 56 G CA 0.201 44.813 45.100 -0.814 0.000 0.627 56 G HN 0.187 8.336 8.290 -0.235 0.000 0.501 57 Y N -4.865 115.487 120.300 0.086 0.000 2.713 57 Y HA 0.202 4.840 4.550 0.147 0.000 0.335 57 Y C -2.484 173.483 175.900 0.111 0.000 1.222 57 Y CA -2.145 56.020 58.100 0.108 0.000 1.061 57 Y CB 0.971 39.474 38.460 0.072 0.000 1.314 57 Y HN -0.882 7.104 8.280 -0.371 0.072 0.453 58 L N -0.440 120.969 121.223 0.310 0.000 2.334 58 L HA 0.274 4.707 4.340 0.155 0.000 0.275 58 L C -0.548 176.414 176.870 0.154 0.000 1.036 58 L CA -1.004 53.955 54.840 0.198 0.000 0.807 58 L CB 1.255 43.430 42.059 0.193 0.000 1.231 58 L HN -0.050 8.394 8.230 0.356 0.000 0.438 59 D N -0.398 120.049 120.400 0.077 0.000 2.661 59 D HA 0.259 5.085 4.640 0.047 -0.158 0.228 59 D C 1.027 177.310 176.300 -0.029 0.000 1.183 59 D CA -1.133 52.889 54.000 0.036 0.000 0.844 59 D CB 3.879 44.706 40.800 0.044 0.000 1.555 59 D HN -0.087 8.311 8.370 0.045 0.000 0.453 60 G N 1.267 110.049 108.800 -0.030 0.000 2.606 60 G HA2 -0.466 3.456 3.960 -0.062 0.000 0.223 60 G HA3 -0.466 3.466 3.960 -0.045 0.000 0.223 60 G C 0.879 175.718 174.900 -0.102 0.000 1.106 60 G CA 2.435 47.500 45.100 -0.059 0.000 0.745 60 G HN 0.413 8.697 8.290 -0.012 0.000 0.597 61 D N 0.524 120.859 120.400 -0.108 0.000 2.091 61 D HA -0.202 4.361 4.640 -0.130 0.000 0.199 61 D C 1.915 177.988 176.300 -0.377 0.000 0.980 61 D CA 2.791 56.693 54.000 -0.163 0.000 0.831 61 D CB -0.176 40.563 40.800 -0.101 0.000 0.987 61 D HN -0.661 7.839 8.370 -0.074 -0.175 0.460 62 E N -0.805 119.173 120.200 -0.369 0.000 2.158 62 E HA -0.115 3.451 4.350 -1.306 0.000 0.191 62 E C 2.571 178.924 176.600 -0.410 0.000 0.982 62 E CA 1.009 57.054 56.400 -0.592 0.000 0.823 62 E CB -0.263 29.314 29.700 -0.204 0.000 0.766 62 E HN -0.230 7.932 8.360 -0.200 0.078 0.468 63 L N -1.407 119.690 121.223 -0.210 0.000 2.103 63 L HA -0.352 4.070 4.340 -0.064 -0.121 0.215 63 L C 2.489 179.270 176.870 -0.148 0.000 1.080 63 L CA 3.196 57.948 54.840 -0.147 0.000 0.764 63 L CB -0.961 41.004 42.059 -0.157 0.000 0.890 63 L HN 0.601 8.615 8.230 -0.179 0.108 0.435 64 K N -1.691 118.628 120.400 -0.135 0.000 2.209 64 K HA -0.305 4.064 4.320 0.082 0.000 0.204 64 K C 2.855 179.739 176.600 0.474 0.000 1.048 64 K CA 2.845 59.196 56.287 0.106 0.000 0.940 64 K CB -0.488 32.063 32.500 0.085 0.000 0.729 64 K HN -0.218 7.902 8.250 -0.221 -0.003 0.451 65 Y N -1.935 118.503 120.300 0.230 0.000 2.561 65 Y HA -0.207 4.433 4.550 0.150 0.000 0.291 65 Y C 1.115 177.167 175.900 0.253 0.000 1.141 65 Y CA -1.496 56.720 58.100 0.193 0.000 1.303 65 Y CB -1.574 36.950 38.460 0.106 0.000 1.015 65 Y HN 0.440 8.519 8.280 -0.061 0.164 0.547 66 F N -2.095 117.941 119.950 0.145 0.000 2.147 66 F HA -0.365 4.213 4.527 0.035 -0.030 0.301 66 F C 0.698 176.532 175.800 0.055 0.000 1.084 66 F CA 1.367 59.403 58.000 0.060 0.000 1.268 66 F CB -1.866 37.162 39.000 0.046 0.000 1.009 66 F HN -0.485 8.061 8.300 0.686 0.166 0.486 67 L N -3.232 117.687 121.223 -0.507 0.000 2.249 67 L HA -0.233 3.796 4.340 -0.519 0.000 0.207 67 L C 1.748 178.517 176.870 -0.168 0.000 1.090 67 L CA 1.246 55.779 54.840 -0.513 0.000 0.802 67 L CB -0.002 41.726 42.059 -0.551 0.000 0.947 67 L HN -0.793 7.445 8.230 0.070 0.034 0.453 68 Q N -1.729 118.051 119.800 -0.033 0.000 2.482 68 Q HA -0.216 4.195 4.340 -0.136 -0.152 0.209 68 Q C 2.396 178.365 176.000 -0.052 0.000 0.961 68 Q CA 2.164 57.932 55.803 -0.058 0.000 0.945 68 Q CB -0.521 28.204 28.738 -0.022 0.000 1.012 68 Q HN 0.082 8.248 8.270 0.091 0.159 0.515 69 K N -0.197 120.207 120.400 0.007 0.000 1.991 69 K HA -0.183 4.148 4.320 0.019 0.000 0.207 69 K C 1.113 177.729 176.600 0.027 0.000 1.045 69 K CA 2.579 58.883 56.287 0.028 0.000 0.937 69 K CB -0.487 32.039 32.500 0.044 0.000 0.720 69 K HN -0.369 7.694 8.250 0.015 0.196 0.438 70 F N -2.159 117.703 119.950 -0.147 0.000 2.383 70 F HA 0.215 4.676 4.527 -0.109 0.000 0.287 70 F C 1.905 177.632 175.800 -0.123 0.000 1.069 70 F CA 0.840 58.758 58.000 -0.137 0.000 1.402 70 F CB 0.390 39.285 39.000 -0.174 0.000 1.116 70 F HN -0.570 7.870 8.300 0.233 0.000 0.549 71 Q N 0.720 119.795 119.800 -1.208 0.000 2.425 71 Q HA -0.066 3.564 4.340 -1.183 0.000 0.204 71 Q C 0.157 175.876 176.000 -0.470 0.000 0.933 71 Q CA 0.803 55.948 55.803 -1.097 0.000 0.939 71 Q CB 0.493 28.603 28.738 -1.047 0.000 1.044 71 Q HN 0.118 7.943 8.270 -0.741 0.000 0.513 72 S N -2.313 113.202 115.700 -0.308 0.000 3.262 72 S HA -0.330 4.150 4.470 -0.153 -0.102 0.384 72 S C -0.960 173.541 174.600 -0.165 0.000 0.928 72 S CA 1.673 59.760 58.200 -0.188 0.000 1.224 72 S CB -1.946 61.162 63.200 -0.154 0.000 0.875 72 S HN 0.023 8.028 8.310 -0.296 0.128 0.462 73 D N -2.435 117.864 120.400 -0.168 0.000 2.682 73 D HA 0.006 4.590 4.640 -0.095 0.000 0.291 73 D C -1.515 174.736 176.300 -0.083 0.000 1.585 73 D CA -0.250 53.678 54.000 -0.119 0.000 0.845 73 D CB 1.145 41.867 40.800 -0.129 0.000 1.323 73 D HN -0.139 8.066 8.370 -0.202 0.044 0.438 74 A N -1.301 121.477 122.820 -0.069 0.000 2.433 74 A HA -0.174 4.131 4.320 -0.026 0.000 0.250 74 A C 0.756 178.366 177.584 0.043 0.000 1.113 74 A CA 1.624 53.658 52.037 -0.004 0.000 0.794 74 A CB 0.571 19.602 19.000 0.052 0.000 1.067 74 A HN -0.216 7.881 8.150 -0.088 0.000 0.510 75 R N -2.877 117.674 120.500 0.084 0.000 2.276 75 R HA -0.110 4.264 4.340 0.056 0.000 0.196 75 R C -0.079 176.289 176.300 0.113 0.000 0.961 75 R CA 0.386 56.536 56.100 0.083 0.000 1.024 75 R CB -0.244 30.104 30.300 0.080 0.000 0.940 75 R HN 0.133 8.467 8.270 0.107 0.000 0.480 76 E N -5.323 114.981 120.200 0.174 0.000 2.567 76 E HA -0.267 4.420 4.350 0.287 -0.164 0.295 76 E C -0.990 175.706 176.600 0.160 0.000 1.000 76 E CA -0.046 56.477 56.400 0.206 0.000 0.878 76 E CB -2.100 27.705 29.700 0.175 0.000 1.387 76 E HN 0.016 8.450 8.360 0.200 0.046 0.399 77 L N -4.435 116.908 121.223 0.200 0.000 4.130 77 L HA -0.429 4.011 4.340 0.167 0.000 0.472 77 L C 0.169 177.070 176.870 0.051 0.000 1.067 77 L CA 0.370 55.282 54.840 0.119 0.000 0.946 77 L CB -2.032 40.025 42.059 -0.004 0.000 1.844 77 L HN 0.371 8.780 8.230 0.299 0.000 1.041 78 T N -8.572 106.019 114.554 0.062 0.000 0.566 78 T HA -0.571 3.803 4.350 0.040 0.000 0.771 78 T C 0.993 175.698 174.700 0.009 0.000 0.991 78 T CA 0.803 62.923 62.100 0.034 0.000 4.057 78 T CB 0.414 69.297 68.868 0.025 0.000 2.293 78 T HN -0.745 7.497 8.240 0.087 0.050 0.398 79 E N -0.129 120.071 120.200 -0.001 0.000 2.047 79 E HA -0.298 4.043 4.350 -0.015 0.000 0.191 79 E C 0.837 177.415 176.600 -0.036 0.000 0.987 79 E CA 2.346 58.737 56.400 -0.016 0.000 0.799 79 E CB -0.303 29.389 29.700 -0.014 0.000 0.752 79 E HN 0.381 8.743 8.360 0.003 0.000 0.449 80 S N -2.098 113.578 115.700 -0.041 0.000 2.357 80 S HA -0.208 4.215 4.470 -0.078 0.000 0.221 80 S C 2.331 176.874 174.600 -0.095 0.000 1.031 80 S CA 2.578 60.736 58.200 -0.070 0.000 0.982 80 S CB -0.177 62.984 63.200 -0.065 0.000 0.853 80 S HN -0.564 7.730 8.310 -0.027 0.000 0.458 81 E N 1.403 121.562 120.200 -0.067 0.000 2.097 81 E HA -0.235 4.055 4.350 -0.101 0.000 0.196 81 E C 2.423 178.951 176.600 -0.121 0.000 1.000 81 E CA 2.696 59.049 56.400 -0.078 0.000 0.804 81 E CB -0.404 29.291 29.700 -0.008 0.000 0.740 81 E HN -0.501 7.838 8.360 -0.035 0.000 0.454 82 T N -2.025 112.460 114.554 -0.115 0.000 2.897 82 T HA -0.368 3.870 4.350 -0.187 0.000 0.271 82 T C 1.502 176.139 174.700 -0.106 0.000 1.084 82 T CA 3.602 65.623 62.100 -0.132 0.000 1.123 82 T CB -0.550 68.253 68.868 -0.109 0.000 0.865 82 T HN -0.419 7.771 8.240 -0.084 0.000 0.496 83 K N 1.936 122.266 120.400 -0.118 0.000 2.063 83 K HA -0.412 3.857 4.320 -0.086 0.000 0.208 83 K C 1.856 178.373 176.600 -0.138 0.000 1.048 83 K CA 3.846 60.057 56.287 -0.127 0.000 0.928 83 K CB -0.468 31.934 32.500 -0.164 0.000 0.713 83 K HN 0.177 8.179 8.250 -0.120 0.176 0.442 84 S N -0.629 114.945 115.700 -0.209 0.000 2.353 84 S HA -0.337 3.911 4.470 -0.369 0.000 0.222 84 S C 0.968 175.669 174.600 0.168 0.000 1.035 84 S CA 3.488 61.624 58.200 -0.108 0.000 1.025 84 S CB -0.067 63.096 63.200 -0.062 0.000 0.902 84 S HN -0.353 7.712 8.310 -0.226 0.108 0.440 85 L N -1.701 119.554 121.223 0.054 0.000 2.017 85 L HA -0.377 4.061 4.340 0.163 0.000 0.208 85 L C 2.656 179.569 176.870 0.071 0.000 1.073 85 L CA 2.749 57.634 54.840 0.076 0.000 0.745 85 L CB -0.143 41.891 42.059 -0.042 0.000 0.894 85 L HN -0.894 7.316 8.230 -0.033 0.000 0.432 86 M N 0.056 119.668 119.600 0.020 0.000 2.073 86 M HA -0.414 4.079 4.480 0.021 0.000 0.258 86 M C 2.372 178.697 176.300 0.041 0.000 1.070 86 M CA 3.833 59.144 55.300 0.017 0.000 1.103 86 M CB -0.642 31.950 32.600 -0.015 0.000 1.321 86 M HN 0.730 8.884 8.290 -0.017 0.125 0.405 87 D N -2.876 117.562 120.400 0.063 0.000 2.378 87 D HA -0.115 4.562 4.640 0.062 0.000 0.227 87 D C 0.770 177.135 176.300 0.108 0.000 1.012 87 D CA 1.905 55.965 54.000 0.100 0.000 0.905 87 D CB -0.880 40.017 40.800 0.161 0.000 0.895 87 D HN 0.295 8.574 8.370 0.051 0.122 0.532 88 A N -2.654 120.226 122.820 0.099 0.000 2.067 88 A HA -0.217 4.097 4.320 -0.009 0.000 0.219 88 A C -0.829 176.720 177.584 -0.059 0.000 1.158 88 A CA 2.066 54.117 52.037 0.022 0.000 0.661 88 A CB 0.146 19.196 19.000 0.084 0.000 0.801 88 A HN -0.136 7.824 8.150 0.103 0.251 0.452 89 A N -5.516 117.305 122.820 0.002 0.000 1.717 89 A HA 0.058 4.359 4.320 -0.031 0.000 0.130 89 A C -1.518 176.075 177.584 0.014 0.000 1.521 89 A CA 0.138 52.174 52.037 -0.002 0.000 2.623 89 A CB 0.744 19.762 19.000 0.030 0.000 2.723 89 A HN -0.783 7.353 8.150 0.032 0.034 1.296 90 D N 2.171 122.587 120.400 0.027 0.000 2.517 90 D HA 0.128 4.770 4.640 0.003 0.000 0.220 90 D C -1.177 175.128 176.300 0.008 0.000 1.158 90 D CA 0.129 54.135 54.000 0.010 0.000 0.992 90 D CB -0.746 40.054 40.800 0.000 0.000 1.058 90 D HN -0.365 8.034 8.370 0.048 0.000 0.516 91 N N 2.548 121.253 118.700 0.007 0.000 2.510 91 N HA -0.051 4.691 4.740 0.004 0.000 0.186 91 N C 1.353 176.862 175.510 -0.002 0.000 1.051 91 N CA 1.327 54.381 53.050 0.006 0.000 0.877 91 N CB 0.643 39.139 38.487 0.015 0.000 1.183 91 N HN -0.320 8.035 8.380 0.007 0.029 0.443 92 D N 0.632 121.031 120.400 -0.002 0.000 2.312 92 D HA -0.024 4.614 4.640 -0.004 0.000 0.211 92 D C 0.762 177.057 176.300 -0.010 0.000 0.964 92 D CA 1.215 55.212 54.000 -0.005 0.000 0.877 92 D CB 0.360 41.158 40.800 -0.003 0.000 0.924 92 D HN 0.174 8.545 8.370 0.001 0.000 0.515 93 G N -3.246 105.546 108.800 -0.014 0.000 5.569 93 G HA2 0.073 4.022 3.960 -0.019 0.000 0.192 93 G HA3 0.073 4.021 3.960 -0.020 0.000 0.192 93 G C -1.513 173.369 174.900 -0.031 0.000 0.708 93 G CA 0.554 45.642 45.100 -0.020 0.000 0.628 93 G HN -0.151 8.092 8.290 -0.013 0.039 0.345 94 D N 0.114 120.495 120.400 -0.031 0.000 1.675 94 D HA -0.026 4.580 4.640 -0.056 0.000 0.756 94 D C 0.643 176.922 176.300 -0.036 0.000 0.603 94 D CA 0.811 54.782 54.000 -0.048 0.000 1.278 94 D CB 0.581 41.340 40.800 -0.068 0.000 1.227 94 D HN -0.447 7.909 8.370 -0.023 0.000 0.412 95 G N 0.096 108.886 108.800 -0.018 0.000 2.200 95 G HA2 -0.457 3.517 3.960 -0.003 0.000 0.267 95 G HA3 -0.457 3.496 3.960 -0.012 0.000 0.267 95 G C -1.197 173.706 174.900 0.005 0.000 0.993 95 G CA 1.104 46.199 45.100 -0.008 0.000 0.701 95 G HN 0.307 8.588 8.290 -0.015 0.000 0.524 96 K N -0.819 119.586 120.400 0.007 0.000 2.208 96 K HA 0.691 5.157 4.320 0.061 -0.108 0.247 96 K C -2.159 174.493 176.600 0.087 0.000 0.953 96 K CA -2.631 53.683 56.287 0.045 0.000 0.837 96 K CB 2.653 35.157 32.500 0.007 0.000 1.131 96 K HN -0.701 7.479 8.250 -0.011 0.063 0.431 97 I N 2.042 122.707 120.570 0.157 0.000 2.495 97 I HA 0.249 4.531 4.170 0.187 0.000 0.277 97 I C -0.998 175.320 176.117 0.335 0.000 1.045 97 I CA -2.211 59.226 61.300 0.228 0.000 1.135 97 I CB -0.408 37.750 38.000 0.263 0.000 1.241 97 I HN 0.465 8.642 8.210 0.167 0.132 0.469 98 G N 3.095 112.061 108.800 0.276 0.000 2.491 98 G HA2 0.297 4.513 3.960 0.426 0.000 0.327 98 G HA3 0.297 4.358 3.960 0.169 0.000 0.327 98 G C -0.411 174.488 174.900 -0.001 0.000 1.189 98 G CA -1.801 43.441 45.100 0.237 0.000 0.956 98 G HN -0.206 8.201 8.290 0.196 0.000 0.491 99 A N 1.434 123.781 122.820 -0.787 0.000 1.892 99 A HA -0.463 3.202 4.320 -1.091 0.000 0.218 99 A C 1.139 178.546 177.584 -0.295 0.000 1.188 99 A CA 3.564 54.927 52.037 -1.124 0.000 0.631 99 A CB -0.355 17.678 19.000 -1.612 0.000 0.822 99 A HN 0.659 8.269 8.150 -0.900 0.000 0.447 100 D N -2.964 117.311 120.400 -0.207 0.000 2.092 100 D HA -0.347 4.243 4.640 -0.084 0.000 0.193 100 D C 1.887 178.189 176.300 0.003 0.000 0.994 100 D CA 4.026 57.978 54.000 -0.079 0.000 0.828 100 D CB -0.381 40.382 40.800 -0.062 0.000 0.963 100 D HN 0.033 8.244 8.370 -0.264 0.000 0.450 101 E N -0.497 119.725 120.200 0.036 0.000 2.051 101 E HA -0.296 4.075 4.350 0.036 0.000 0.192 101 E C 2.335 179.005 176.600 0.117 0.000 0.991 101 E CA 2.381 58.821 56.400 0.067 0.000 0.799 101 E CB -0.646 29.101 29.700 0.079 0.000 0.748 101 E HN -0.033 8.340 8.360 0.022 0.000 0.449 102 F N 1.870 121.842 119.950 0.037 0.000 2.091 102 F HA -0.282 4.309 4.527 0.106 0.000 0.299 102 F C 1.836 177.665 175.800 0.048 0.000 1.103 102 F CA 3.059 61.108 58.000 0.080 0.000 1.228 102 F CB 0.159 39.253 39.000 0.156 0.000 0.984 102 F HN 0.737 9.083 8.300 0.289 0.128 0.477 103 Q N -2.811 117.198 119.800 0.347 0.000 2.181 103 Q HA -0.513 4.024 4.340 0.329 0.000 0.205 103 Q C 2.369 178.448 176.000 0.133 0.000 0.980 103 Q CA 3.313 59.250 55.803 0.223 0.000 0.862 103 Q CB -0.412 28.375 28.738 0.082 0.000 0.905 103 Q HN 0.636 8.872 8.270 0.258 0.189 0.429 104 E N 0.180 120.428 120.200 0.080 0.000 2.110 104 E HA -0.320 4.085 4.350 0.093 0.000 0.193 104 E C 2.057 178.700 176.600 0.071 0.000 0.988 104 E CA 2.659 59.103 56.400 0.073 0.000 0.804 104 E CB -0.600 29.122 29.700 0.036 0.000 0.745 104 E HN -0.203 8.058 8.360 0.080 0.146 0.458 105 M N 0.140 119.733 119.600 -0.011 0.000 2.059 105 M HA -0.274 4.176 4.480 -0.050 0.000 0.259 105 M C 2.213 178.484 176.300 -0.049 0.000 1.072 105 M CA 2.759 58.012 55.300 -0.078 0.000 1.117 105 M CB -0.268 32.197 32.600 -0.225 0.000 1.320 105 M HN -0.682 7.502 8.290 -0.027 0.090 0.408 106 V N -2.470 117.427 119.914 -0.029 0.000 2.469 106 V HA -0.403 3.712 4.120 -0.009 0.000 0.251 106 V C 0.806 176.939 176.094 0.065 0.000 1.064 106 V CA 2.711 65.030 62.300 0.032 0.000 1.066 106 V CB -0.166 31.730 31.823 0.122 0.000 0.667 106 V HN -0.576 7.580 8.190 -0.056 0.000 0.461 107 H N -1.193 117.880 119.070 0.006 0.000 2.502 107 H HA -0.080 4.483 4.556 0.011 0.000 0.283 107 H C 0.749 176.073 175.328 -0.007 0.000 1.015 107 H CA 0.980 57.031 56.048 0.006 0.000 1.298 107 H CB 0.901 30.670 29.762 0.012 0.000 1.411 107 H HN -0.391 7.898 8.280 0.188 0.104 0.556 108 S N 0.000 115.705 115.700 0.008 0.000 2.498 108 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 108 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 108 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 108 S HN 0.000 8.106 8.310 0.064 0.242 0.517