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 2k5f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLSELKAGD RAEVTSVAAE PAVRRRLMDL GLVRGAKLKV LRFAPLGDPI DATA SEQUENCE EVNCNGMLLT MRRNEAEGIT VHILAGDEGH PHGWPGFRRR HRFGKRALEH DATA SEQUENCE HHHHH 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 4.489 4.480 0.015 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 K N 3.670 124.081 120.400 0.019 0.000 2.202 2 K HA 0.556 5.107 4.320 0.017 -0.221 0.264 2 K C 1.716 178.341 176.600 0.041 0.000 1.010 2 K CA -1.097 55.204 56.287 0.023 0.000 0.940 2 K CB 0.574 33.085 32.500 0.019 0.000 0.983 2 K HN 0.785 9.530 8.250 0.014 -0.487 0.475 3 L N 4.137 125.385 121.223 0.042 0.000 2.141 3 L HA -0.155 4.213 4.340 0.046 0.000 0.209 3 L C 1.290 178.211 176.870 0.086 0.000 1.094 3 L CA 2.321 57.191 54.840 0.050 0.000 0.763 3 L CB 0.107 42.188 42.059 0.035 0.000 0.908 3 L HN 0.550 8.800 8.230 0.033 0.000 0.437 4 S N -3.786 111.970 115.700 0.094 0.000 2.515 4 S HA -0.147 4.468 4.470 0.242 0.000 0.231 4 S C 0.530 175.209 174.600 0.132 0.000 0.987 4 S CA 1.893 60.181 58.200 0.146 0.000 0.936 4 S CB -0.366 62.888 63.200 0.090 0.000 0.766 4 S HN -0.660 7.669 8.310 0.065 0.020 0.528 5 E N 0.072 120.324 120.200 0.087 0.000 2.489 5 E HA 0.006 4.381 4.350 0.042 0.000 0.193 5 E C -0.182 176.471 176.600 0.088 0.000 1.057 5 E CA -0.610 55.828 56.400 0.062 0.000 0.866 5 E CB 0.312 30.034 29.700 0.036 0.000 0.916 5 E HN -0.640 7.558 8.360 0.073 0.207 0.500 6 L N -1.819 119.485 121.223 0.135 0.000 2.482 6 L HA -0.089 4.301 4.340 0.084 0.000 0.242 6 L C -0.199 176.809 176.870 0.229 0.000 1.210 6 L CA 0.101 55.021 54.840 0.132 0.000 0.819 6 L CB 1.019 43.130 42.059 0.087 0.000 1.203 6 L HN -0.920 7.320 8.230 0.151 0.081 0.495 7 K N -1.116 119.385 120.400 0.168 0.000 2.295 7 K HA 0.229 4.745 4.320 0.327 0.000 0.239 7 K C -0.808 175.885 176.600 0.156 0.000 0.991 7 K CA -1.662 54.752 56.287 0.211 0.000 0.845 7 K CB 2.189 34.755 32.500 0.110 0.000 1.197 7 K HN -0.353 8.097 8.250 0.096 -0.142 0.441 8 A N 1.529 124.474 122.820 0.209 0.000 2.489 8 A HA -0.224 4.129 4.320 -0.121 -0.106 0.289 8 A C 0.796 178.387 177.584 0.011 0.000 1.216 8 A CA 1.121 53.186 52.037 0.046 0.000 0.883 8 A CB -1.886 17.186 19.000 0.120 0.000 1.110 8 A HN 0.417 8.757 8.150 0.317 0.000 0.523 9 G N 3.932 112.712 108.800 -0.033 0.000 2.192 9 G HA2 -0.351 3.590 3.960 -0.032 0.000 0.193 9 G HA3 -0.351 3.605 3.960 -0.006 0.000 0.193 9 G C -0.787 174.104 174.900 -0.015 0.000 0.999 9 G CA -0.369 44.718 45.100 -0.021 0.000 0.659 9 G HN 0.801 8.938 8.290 -0.079 0.106 0.503 10 D N 1.866 122.258 120.400 -0.013 0.000 2.360 10 D HA 0.112 4.750 4.640 -0.003 0.000 0.242 10 D C -1.298 174.992 176.300 -0.016 0.000 1.184 10 D CA 0.118 54.115 54.000 -0.006 0.000 0.930 10 D CB 1.375 42.181 40.800 0.010 0.000 1.161 10 D HN -0.130 8.090 8.370 -0.017 0.140 0.447 11 R N -1.704 118.789 120.500 -0.013 0.000 2.476 11 R HA 0.563 5.049 4.340 -0.012 -0.154 0.305 11 R C -1.313 174.984 176.300 -0.004 0.000 0.965 11 R CA -1.024 55.070 56.100 -0.010 0.000 0.867 11 R CB 1.736 32.031 30.300 -0.008 0.000 1.176 11 R HN 0.219 8.481 8.270 -0.013 0.000 0.447 12 A N 3.018 125.842 122.820 0.007 0.000 2.566 12 A HA 0.865 5.333 4.320 0.025 -0.133 0.292 12 A C -2.803 174.809 177.584 0.046 0.000 1.112 12 A CA -1.734 50.318 52.037 0.025 0.000 0.707 12 A CB 4.531 23.545 19.000 0.023 0.000 1.302 12 A HN 0.892 9.043 8.150 0.003 0.000 0.409 13 E N 0.711 120.962 120.200 0.085 0.000 2.176 13 E HA 0.896 5.494 4.350 0.052 -0.217 0.267 13 E C -0.194 176.459 176.600 0.088 0.000 0.893 13 E CA -2.954 53.494 56.400 0.081 0.000 0.761 13 E CB 3.819 33.575 29.700 0.093 0.000 1.133 13 E HN 0.616 8.937 8.360 0.119 0.111 0.409 14 V N 7.900 127.847 119.914 0.055 0.000 2.529 14 V HA -0.209 3.945 4.120 0.055 0.000 0.292 14 V C 0.135 176.258 176.094 0.050 0.000 1.028 14 V CA 1.639 63.968 62.300 0.048 0.000 1.074 14 V CB -0.162 31.676 31.823 0.025 0.000 0.958 14 V HN 0.673 8.886 8.190 0.040 0.000 0.481 15 T N 5.335 119.924 114.554 0.059 0.000 3.042 15 T HA 0.125 4.497 4.350 0.037 0.000 0.245 15 T C -0.095 174.616 174.700 0.017 0.000 1.029 15 T CA 0.813 62.941 62.100 0.046 0.000 1.120 15 T CB 1.209 70.124 68.868 0.079 0.000 0.917 15 T HN 0.617 8.897 8.240 0.067 0.000 0.467 16 S N -0.474 115.235 115.700 0.014 0.000 2.543 16 S HA 0.321 4.787 4.470 -0.007 0.000 0.274 16 S C -2.796 171.802 174.600 -0.003 0.000 1.149 16 S CA -0.531 57.667 58.200 -0.004 0.000 0.866 16 S CB 1.113 64.303 63.200 -0.017 0.000 1.111 16 S HN -0.584 7.740 8.310 0.025 0.000 0.457 17 V N 4.386 124.295 119.914 -0.008 0.000 2.407 17 V HA 0.133 4.250 4.120 -0.004 0.000 0.291 17 V C -1.979 174.107 176.094 -0.012 0.000 1.018 17 V CA -1.045 61.251 62.300 -0.007 0.000 0.842 17 V CB 1.887 33.707 31.823 -0.005 0.000 0.996 17 V HN 0.411 8.594 8.190 -0.012 0.000 0.426 18 A N 8.457 131.269 122.820 -0.013 0.000 2.444 18 A HA 0.357 4.667 4.320 -0.017 0.000 0.332 18 A C -2.325 175.252 177.584 -0.011 0.000 1.430 18 A CA -0.846 51.182 52.037 -0.016 0.000 0.975 18 A CB -0.322 18.666 19.000 -0.021 0.000 1.147 18 A HN 0.690 8.721 8.150 -0.011 0.112 0.524 19 A N 2.207 125.021 122.820 -0.010 0.000 2.515 19 A HA 0.341 4.657 4.320 -0.006 0.000 0.299 19 A C -1.908 175.672 177.584 -0.006 0.000 1.179 19 A CA -0.684 51.349 52.037 -0.006 0.000 0.656 19 A CB 1.747 20.745 19.000 -0.004 0.000 1.306 19 A HN -0.150 7.993 8.150 -0.011 0.000 0.459 20 E N -0.208 119.990 120.200 -0.004 0.000 2.481 20 E HA 0.023 4.371 4.350 -0.004 0.000 0.263 20 E C 0.655 177.254 176.600 -0.003 0.000 0.992 20 E CA -1.234 55.165 56.400 -0.003 0.000 0.938 20 E CB 0.031 29.730 29.700 -0.001 0.000 0.933 20 E HN 0.171 8.530 8.360 -0.003 0.000 0.453 21 P HA -0.172 4.247 4.420 -0.001 0.000 0.216 21 P C 0.326 177.627 177.300 0.002 0.000 1.150 21 P CA 2.351 65.451 63.100 0.001 0.000 0.837 21 P CB 0.187 31.890 31.700 0.005 0.000 0.786 22 A N -2.284 120.537 122.820 0.003 0.000 1.968 22 A HA -0.255 4.069 4.320 0.005 0.000 0.217 22 A C 1.624 179.209 177.584 0.001 0.000 1.169 22 A CA 2.964 55.003 52.037 0.003 0.000 0.638 22 A CB -0.596 18.406 19.000 0.003 0.000 0.812 22 A HN -0.703 7.616 8.150 0.002 -0.168 0.446 23 V N -0.110 119.804 119.914 0.000 0.000 2.323 23 V HA -0.426 3.694 4.120 -0.000 0.000 0.244 23 V C 1.584 177.677 176.094 -0.002 0.000 1.041 23 V CA 3.959 66.259 62.300 -0.001 0.000 1.025 23 V CB -0.174 31.648 31.823 -0.000 0.000 0.656 23 V HN -0.576 7.509 8.190 -0.000 0.105 0.451 24 R N -0.432 120.067 120.500 -0.003 0.000 2.091 24 R HA -0.464 3.874 4.340 -0.005 0.000 0.238 24 R C 2.013 178.310 176.300 -0.006 0.000 1.136 24 R CA 4.049 60.146 56.100 -0.005 0.000 0.959 24 R CB -0.069 30.227 30.300 -0.008 0.000 0.856 24 R HN 0.526 8.687 8.270 -0.003 0.108 0.437 25 R N -1.295 119.202 120.500 -0.004 0.000 2.080 25 R HA -0.298 4.038 4.340 -0.007 0.000 0.236 25 R C 1.952 178.250 176.300 -0.003 0.000 1.137 25 R CA 2.709 58.807 56.100 -0.004 0.000 0.943 25 R CB -0.645 29.655 30.300 0.000 0.000 0.846 25 R HN -0.390 7.879 8.270 -0.003 0.000 0.431 26 R N -0.344 120.155 120.500 -0.002 0.000 2.083 26 R HA -0.292 4.048 4.340 -0.001 0.000 0.237 26 R C 2.594 178.892 176.300 -0.003 0.000 1.137 26 R CA 3.277 59.376 56.100 -0.002 0.000 0.951 26 R CB -0.447 29.853 30.300 -0.001 0.000 0.851 26 R HN -0.103 7.991 8.270 -0.001 0.175 0.434 27 L N -1.643 119.578 121.223 -0.003 0.000 2.056 27 L HA -0.360 3.978 4.340 -0.004 0.000 0.207 27 L C 2.439 179.306 176.870 -0.005 0.000 1.078 27 L CA 2.988 57.825 54.840 -0.004 0.000 0.749 27 L CB -0.130 41.927 42.059 -0.003 0.000 0.901 27 L HN 0.289 8.517 8.230 -0.003 0.000 0.433 28 M N -1.435 118.161 119.600 -0.006 0.000 2.254 28 M HA -0.385 4.130 4.480 -0.006 -0.039 0.265 28 M C 2.162 178.458 176.300 -0.006 0.000 1.066 28 M CA 3.579 58.874 55.300 -0.007 0.000 1.123 28 M CB -0.165 32.430 32.600 -0.010 0.000 1.388 28 M HN -0.031 8.173 8.290 -0.006 0.082 0.425 29 D N -1.068 119.329 120.400 -0.005 0.000 2.178 29 D HA -0.203 4.434 4.640 -0.005 0.000 0.201 29 D C 1.949 178.246 176.300 -0.004 0.000 0.980 29 D CA 2.732 56.729 54.000 -0.004 0.000 0.842 29 D CB -0.105 40.694 40.800 -0.003 0.000 0.948 29 D HN 0.220 8.477 8.370 -0.005 0.110 0.472 30 L N -2.605 118.615 121.223 -0.005 0.000 2.044 30 L HA -0.190 4.147 4.340 -0.005 0.000 0.205 30 L C 1.450 178.317 176.870 -0.005 0.000 1.075 30 L CA 1.776 56.613 54.840 -0.005 0.000 0.747 30 L CB 0.588 42.644 42.059 -0.006 0.000 0.903 30 L HN -0.474 7.637 8.230 -0.004 0.117 0.435 31 G N -5.620 103.177 108.800 -0.005 0.000 3.288 31 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.219 31 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.219 31 G C -1.419 173.479 174.900 -0.004 0.000 0.944 31 G CA -0.382 44.715 45.100 -0.005 0.000 0.854 31 G HN -0.334 7.885 8.290 -0.005 0.068 0.632 32 L N 3.855 125.076 121.223 -0.004 0.000 2.395 32 L HA 0.145 4.484 4.340 -0.001 0.000 0.268 32 L C -1.050 175.819 176.870 -0.002 0.000 1.223 32 L CA 0.327 55.165 54.840 -0.003 0.000 1.093 32 L CB -0.786 41.271 42.059 -0.003 0.000 1.349 32 L HN -0.052 8.096 8.230 -0.005 0.079 0.427 33 V N -1.690 118.223 119.914 -0.001 0.000 3.184 33 V HA 0.473 4.590 4.120 -0.005 0.000 0.308 33 V C -1.225 174.869 176.094 0.001 0.000 1.243 33 V CA -4.048 58.251 62.300 -0.003 0.000 1.058 33 V CB 3.195 35.014 31.823 -0.006 0.000 1.183 33 V HN -0.601 7.564 8.190 -0.000 0.025 0.471 34 R N 1.988 122.488 120.500 -0.001 0.000 2.404 34 R HA -0.448 4.111 4.340 0.009 -0.213 0.315 34 R C 0.988 177.290 176.300 0.004 0.000 1.032 34 R CA 1.234 57.336 56.100 0.003 0.000 0.992 34 R CB -0.650 29.648 30.300 -0.003 0.000 0.959 34 R HN 0.403 8.670 8.270 -0.006 0.000 0.428 35 G N 5.798 114.604 108.800 0.011 0.000 2.184 35 G HA2 -0.355 3.847 3.960 0.013 0.000 0.206 35 G HA3 -0.355 3.608 3.960 0.005 0.000 0.206 35 G C -1.865 173.042 174.900 0.012 0.000 0.995 35 G CA -0.359 44.747 45.100 0.010 0.000 0.651 35 G HN 0.835 9.136 8.290 0.018 0.000 0.511 36 A N 1.148 123.975 122.820 0.012 0.000 2.409 36 A HA -0.071 4.253 4.320 0.006 0.000 0.267 36 A C -1.224 176.369 177.584 0.015 0.000 1.127 36 A CA -0.082 51.961 52.037 0.010 0.000 0.795 36 A CB 0.495 19.499 19.000 0.006 0.000 1.061 36 A HN -0.359 7.643 8.150 0.012 0.155 0.502 37 K N 5.018 125.425 120.400 0.011 0.000 2.211 37 K HA 0.727 5.225 4.320 0.021 -0.166 0.275 37 K C -0.821 175.781 176.600 0.003 0.000 1.024 37 K CA -0.742 55.553 56.287 0.013 0.000 0.887 37 K CB 1.281 33.788 32.500 0.012 0.000 1.084 37 K HN -0.110 8.396 8.250 0.007 -0.251 0.463 38 L N -1.871 119.353 121.223 0.001 0.000 2.409 38 L HA 1.023 5.557 4.340 -0.014 -0.203 0.262 38 L C -2.255 174.603 176.870 -0.019 0.000 0.992 38 L CA -2.017 52.816 54.840 -0.012 0.000 0.817 38 L CB 4.313 46.363 42.059 -0.015 0.000 1.350 38 L HN 0.872 9.107 8.230 0.008 0.000 0.411 39 K N 1.649 122.030 120.400 -0.031 0.000 2.274 39 K HA 0.663 5.160 4.320 -0.035 -0.198 0.262 39 K C -0.692 175.864 176.600 -0.073 0.000 0.961 39 K CA -2.172 54.090 56.287 -0.042 0.000 0.833 39 K CB 3.268 35.747 32.500 -0.036 0.000 1.102 39 K HN 0.582 8.706 8.250 -0.032 0.107 0.436 40 V N 8.131 127.988 119.914 -0.095 0.000 2.390 40 V HA -0.233 3.772 4.120 -0.191 0.000 0.260 40 V C 0.001 175.980 176.094 -0.190 0.000 1.043 40 V CA 1.634 63.826 62.300 -0.180 0.000 1.047 40 V CB -1.119 30.569 31.823 -0.226 0.000 1.066 40 V HN 0.108 8.255 8.190 -0.072 0.000 0.481 41 L N 8.898 130.013 121.223 -0.181 0.000 1.993 41 L HA -0.095 4.186 4.340 -0.098 0.000 0.206 41 L C 0.508 177.277 176.870 -0.168 0.000 1.074 41 L CA 2.523 57.281 54.840 -0.136 0.000 0.746 41 L CB 0.416 42.415 42.059 -0.099 0.000 0.896 41 L HN 0.254 8.377 8.230 -0.178 0.000 0.435 42 R N -6.899 113.456 120.500 -0.241 0.000 2.664 42 R HA 0.163 4.378 4.340 -0.209 0.000 0.266 42 R C -2.137 173.966 176.300 -0.328 0.000 1.046 42 R CA -1.149 54.820 56.100 -0.219 0.000 0.885 42 R CB 4.308 34.571 30.300 -0.062 0.000 1.254 42 R HN -0.700 7.416 8.270 -0.257 0.000 0.465 43 F N -0.450 119.499 119.950 -0.001 0.000 2.377 43 F HA 0.332 4.858 4.527 -0.001 0.000 0.328 43 F C 0.699 176.498 175.800 -0.001 0.000 1.094 43 F CA -0.393 57.606 58.000 -0.002 0.000 1.093 43 F CB 1.189 40.188 39.000 -0.002 0.000 1.214 43 F HN 0.116 8.485 8.300 0.116 0.000 0.518 44 A N 1.108 124.034 122.820 0.178 0.000 2.492 44 A HA -0.004 4.359 4.320 0.071 0.000 0.236 44 A C -1.321 176.321 177.584 0.096 0.000 1.078 44 A CA -1.220 50.877 52.037 0.100 0.000 0.773 44 A CB -0.757 18.286 19.000 0.072 0.000 1.023 44 A HN 0.329 8.593 8.150 0.191 0.000 0.504 45 P HA -0.166 4.285 4.420 0.052 0.000 0.240 45 P C -1.305 176.014 177.300 0.032 0.000 1.186 45 P CA 1.471 64.599 63.100 0.045 0.000 0.755 45 P CB -0.054 31.665 31.700 0.031 0.000 0.870 46 L N -5.505 115.739 121.223 0.035 0.000 2.815 46 L HA 0.224 4.568 4.340 0.008 0.000 0.241 46 L C 0.305 177.179 176.870 0.007 0.000 1.047 46 L CA 0.126 54.975 54.840 0.016 0.000 0.939 46 L CB 1.198 43.266 42.059 0.015 0.000 1.490 46 L HN -0.347 7.760 8.230 0.051 0.153 0.510 47 G N -3.406 105.412 108.800 0.030 0.000 3.465 47 G HA2 -0.129 3.813 3.960 -0.030 0.000 0.219 47 G HA3 -0.129 3.817 3.960 -0.023 0.000 0.219 47 G C -2.429 172.512 174.900 0.069 0.000 0.984 47 G CA -0.273 44.832 45.100 0.009 0.000 0.864 47 G HN -0.162 8.162 8.290 0.056 0.000 0.485 48 D N -0.966 119.477 120.400 0.071 0.000 2.837 48 D HA 0.262 4.969 4.640 0.113 0.000 0.220 48 D C -2.261 174.074 176.300 0.058 0.000 1.236 48 D CA -2.447 51.599 54.000 0.076 0.000 0.838 48 D CB 1.709 42.537 40.800 0.047 0.000 1.647 48 D HN -0.531 7.871 8.370 0.053 0.000 0.486 49 P HA 0.206 4.666 4.420 0.067 0.000 0.317 49 P C -1.763 175.587 177.300 0.084 0.000 1.307 49 P CA -0.589 62.548 63.100 0.061 0.000 0.749 49 P CB 2.187 33.907 31.700 0.033 0.000 1.377 50 I N -3.276 117.327 120.570 0.056 0.000 2.474 50 I HA 0.313 4.580 4.170 -0.011 -0.103 0.294 50 I C -1.312 174.764 176.117 -0.068 0.000 1.005 50 I CA -0.871 60.425 61.300 -0.008 0.000 1.113 50 I CB 2.549 40.550 38.000 0.001 0.000 1.289 50 I HN 0.234 8.470 8.210 0.043 0.000 0.436 51 E N 6.440 126.566 120.200 -0.123 0.000 2.109 51 E HA 0.402 4.832 4.350 -0.067 -0.120 0.278 51 E C -0.950 175.570 176.600 -0.134 0.000 0.954 51 E CA -1.072 55.267 56.400 -0.100 0.000 0.779 51 E CB 1.238 30.891 29.700 -0.078 0.000 1.093 51 E HN 0.733 8.988 8.360 -0.176 0.000 0.401 52 V N 0.200 120.057 119.914 -0.095 0.000 2.604 52 V HA 0.525 4.702 4.120 -0.117 -0.127 0.305 52 V C -2.047 174.012 176.094 -0.059 0.000 1.043 52 V CA -2.798 59.447 62.300 -0.091 0.000 0.888 52 V CB 2.755 34.532 31.823 -0.077 0.000 0.995 52 V HN 0.689 8.837 8.190 -0.070 0.000 0.429 53 N N 4.653 123.320 118.700 -0.055 0.000 2.469 53 N HA 0.207 5.070 4.740 -0.033 -0.143 0.239 53 N C -1.514 173.979 175.510 -0.028 0.000 1.053 53 N CA -0.624 52.404 53.050 -0.037 0.000 0.937 53 N CB 1.274 39.740 38.487 -0.035 0.000 1.163 53 N HN 0.826 9.066 8.380 -0.065 0.101 0.509 54 C N 7.680 126.967 119.300 -0.022 0.000 2.264 54 C HA 0.318 4.921 4.460 -0.014 -0.151 0.324 54 C C -0.496 174.487 174.990 -0.011 0.000 1.267 54 C CA -1.656 57.353 59.018 -0.015 0.000 1.618 54 C CB 1.442 29.174 27.740 -0.013 0.000 2.278 54 C HN 1.030 9.160 8.230 -0.023 0.087 0.499 55 N N 9.999 128.694 118.700 -0.008 0.000 2.721 55 N HA -0.366 4.372 4.740 -0.004 0.000 0.249 55 N C -0.606 174.900 175.510 -0.007 0.000 1.072 55 N CA 1.474 54.520 53.050 -0.006 0.000 0.710 55 N CB -2.084 36.401 38.487 -0.004 0.000 0.993 55 N HN 0.984 9.360 8.380 -0.007 0.000 0.547 56 G N -6.603 102.191 108.800 -0.010 0.000 2.258 56 G HA2 -0.465 3.488 3.960 -0.011 0.000 0.233 56 G HA3 -0.465 3.490 3.960 -0.008 0.000 0.233 56 G C -0.920 173.973 174.900 -0.011 0.000 1.006 56 G CA 0.071 45.165 45.100 -0.010 0.000 0.620 56 G HN 0.161 8.421 8.290 -0.011 0.023 0.511 57 M N 2.239 121.832 119.600 -0.012 0.000 2.209 57 M HA 0.059 4.532 4.480 -0.012 0.000 0.355 57 M C -1.408 174.882 176.300 -0.017 0.000 1.171 57 M CA -0.361 54.932 55.300 -0.012 0.000 1.069 57 M CB 1.604 34.198 32.600 -0.010 0.000 1.622 57 M HN -0.247 7.839 8.290 -0.011 0.197 0.459 58 L N 4.102 125.315 121.223 -0.018 0.000 2.342 58 L HA 0.089 4.554 4.340 -0.028 -0.142 0.285 58 L C -0.487 176.370 176.870 -0.021 0.000 1.095 58 L CA 0.201 55.027 54.840 -0.023 0.000 0.843 58 L CB -1.132 40.914 42.059 -0.023 0.000 1.201 58 L HN 0.451 8.672 8.230 -0.015 0.000 0.445 59 L N 6.343 127.552 121.223 -0.024 0.000 2.282 59 L HA 0.409 4.740 4.340 -0.016 0.000 0.288 59 L C -0.659 176.196 176.870 -0.024 0.000 1.033 59 L CA -1.062 53.766 54.840 -0.020 0.000 0.807 59 L CB 0.884 42.933 42.059 -0.017 0.000 1.209 59 L HN 1.014 9.126 8.230 -0.029 0.100 0.423 60 T N 6.958 121.502 114.554 -0.017 0.000 2.758 60 T HA 0.645 5.143 4.350 -0.023 -0.162 0.285 60 T C -0.691 174.004 174.700 -0.007 0.000 0.981 60 T CA -0.217 61.873 62.100 -0.015 0.000 0.965 60 T CB 0.811 69.672 68.868 -0.011 0.000 0.927 60 T HN 0.325 8.557 8.240 -0.013 0.000 0.448 61 M N 5.105 124.702 119.600 -0.005 0.000 2.716 61 M HA 0.433 4.916 4.480 0.004 0.000 0.278 61 M C -2.201 174.108 176.300 0.015 0.000 1.281 61 M CA -1.565 53.738 55.300 0.004 0.000 0.814 61 M CB 2.571 35.172 32.600 0.002 0.000 1.719 61 M HN 0.378 8.663 8.290 -0.009 0.000 0.457 62 R N -1.111 119.400 120.500 0.019 0.000 2.500 62 R HA 0.379 4.826 4.340 0.033 -0.087 0.275 62 R C 1.259 177.583 176.300 0.039 0.000 1.051 62 R CA -1.943 54.173 56.100 0.028 0.000 1.088 62 R CB 0.038 30.350 30.300 0.020 0.000 1.063 62 R HN 0.890 9.664 8.270 0.014 -0.495 0.511 63 R N 2.315 122.848 120.500 0.054 0.000 2.105 63 R HA -0.440 3.958 4.340 0.097 0.000 0.239 63 R C 1.516 177.842 176.300 0.044 0.000 1.135 63 R CA 4.443 60.586 56.100 0.070 0.000 0.967 63 R CB -0.013 30.331 30.300 0.073 0.000 0.861 63 R HN 0.757 9.557 8.270 0.053 -0.499 0.442 64 N N -2.620 116.097 118.700 0.028 0.000 2.309 64 N HA -0.275 4.474 4.740 0.014 0.000 0.182 64 N C 1.986 177.505 175.510 0.015 0.000 1.018 64 N CA 2.978 56.038 53.050 0.016 0.000 0.876 64 N CB -0.849 37.644 38.487 0.010 0.000 0.972 64 N HN 0.306 8.692 8.380 0.027 0.011 0.434 65 E N 0.796 121.006 120.200 0.017 0.000 2.107 65 E HA -0.304 4.051 4.350 0.008 0.000 0.191 65 E C 1.700 178.310 176.600 0.016 0.000 0.982 65 E CA 2.320 58.727 56.400 0.013 0.000 0.809 65 E CB -0.182 29.525 29.700 0.012 0.000 0.756 65 E HN -0.472 7.767 8.360 0.021 0.134 0.459 66 A N -1.175 121.661 122.820 0.028 0.000 2.015 66 A HA -0.181 4.155 4.320 0.027 0.000 0.219 66 A C 2.411 180.013 177.584 0.031 0.000 1.163 66 A CA 2.623 54.681 52.037 0.036 0.000 0.646 66 A CB -0.905 18.133 19.000 0.063 0.000 0.806 66 A HN -0.371 7.709 8.150 0.034 0.090 0.448 67 E N -1.608 118.607 120.200 0.025 0.000 2.077 67 E HA -0.267 4.093 4.350 0.015 0.000 0.193 67 E C 1.900 178.501 176.600 0.002 0.000 0.989 67 E CA 2.171 58.579 56.400 0.012 0.000 0.800 67 E CB -0.148 29.556 29.700 0.006 0.000 0.746 67 E HN -0.351 7.912 8.360 0.027 0.113 0.452 68 G N -2.845 105.956 108.800 0.001 0.000 2.509 68 G HA2 -0.172 3.781 3.960 -0.012 0.000 0.218 68 G HA3 -0.172 3.988 3.960 -0.005 -0.203 0.218 68 G C -0.796 174.101 174.900 -0.005 0.000 1.124 68 G CA 0.462 45.559 45.100 -0.006 0.000 0.776 68 G HN -0.524 7.683 8.290 0.005 0.086 0.547 69 I N 1.585 122.158 120.570 0.004 0.000 2.342 69 I HA 0.193 4.484 4.170 0.003 -0.120 0.291 69 I C -0.996 175.128 176.117 0.013 0.000 1.010 69 I CA -0.289 61.015 61.300 0.008 0.000 1.308 69 I CB 0.753 38.761 38.000 0.013 0.000 1.400 69 I HN -0.961 7.064 8.210 0.009 0.190 0.488 70 T N 9.527 124.088 114.554 0.013 0.000 2.767 70 T HA 0.823 5.431 4.350 0.024 -0.244 0.284 70 T C -0.304 174.428 174.700 0.054 0.000 0.973 70 T CA -0.459 61.656 62.100 0.025 0.000 0.996 70 T CB 0.379 69.253 68.868 0.009 0.000 0.927 70 T HN 0.685 8.930 8.240 0.008 0.000 0.456 71 V N 0.308 120.267 119.914 0.074 0.000 3.046 71 V HA 0.604 4.889 4.120 0.102 -0.104 0.316 71 V C -1.893 174.298 176.094 0.161 0.000 1.104 71 V CA -3.675 58.685 62.300 0.099 0.000 1.006 71 V CB 3.127 34.989 31.823 0.064 0.000 1.058 71 V HN 0.541 8.771 8.190 0.066 0.000 0.440 72 H N 3.012 122.128 119.070 0.076 0.000 2.466 72 H HA 0.286 4.909 4.556 0.112 0.000 0.338 72 H C -0.848 174.502 175.328 0.036 0.000 1.091 72 H CA -1.184 54.915 56.048 0.085 0.000 1.207 72 H CB 2.893 32.720 29.762 0.108 0.000 1.466 72 H HN 0.617 8.914 8.280 0.216 0.112 0.493 73 I N 6.507 126.828 120.570 -0.415 0.000 2.533 73 I HA -0.170 4.058 4.170 -0.108 -0.122 0.284 73 I C 0.675 176.683 176.117 -0.181 0.000 1.109 73 I CA -0.336 60.817 61.300 -0.246 0.000 1.412 73 I CB -0.829 37.029 38.000 -0.238 0.000 1.396 73 I HN 0.685 8.514 8.210 -0.635 0.000 0.543 74 L N 8.939 130.139 121.223 -0.038 0.000 2.939 74 L HA 0.005 4.386 4.340 0.068 0.000 0.239 74 L C -1.291 175.571 176.870 -0.015 0.000 1.325 74 L CA -0.392 54.457 54.840 0.016 0.000 1.170 74 L CB -2.279 39.798 42.059 0.031 0.000 1.538 74 L HN 0.273 8.380 8.230 -0.029 0.105 0.452 75 A N -0.133 122.656 122.820 -0.053 0.000 2.611 75 A HA 0.269 4.571 4.320 -0.031 0.000 0.282 75 A C 0.191 177.729 177.584 -0.076 0.000 1.114 75 A CA 0.207 52.213 52.037 -0.051 0.000 0.800 75 A CB 1.413 20.385 19.000 -0.046 0.000 1.325 75 A HN -0.710 7.260 8.150 -0.097 0.121 0.411 76 G N 2.942 111.707 108.800 -0.058 0.000 3.101 76 G HA2 0.001 3.891 3.960 -0.116 0.000 0.272 76 G HA3 0.001 3.925 3.960 -0.059 0.000 0.272 76 G C -1.164 173.691 174.900 -0.075 0.000 0.801 76 G CA -0.244 44.809 45.100 -0.078 0.000 1.978 76 G HN 0.432 8.701 8.290 -0.036 0.000 0.591 77 D N 1.816 122.167 120.400 -0.081 0.000 2.466 77 D HA 0.127 4.739 4.640 -0.048 0.000 0.262 77 D C -0.162 176.092 176.300 -0.077 0.000 1.177 77 D CA -0.401 53.562 54.000 -0.062 0.000 1.035 77 D CB 2.038 42.811 40.800 -0.046 0.000 1.105 77 D HN -0.429 7.833 8.370 -0.094 0.052 0.551 78 E N -1.043 119.127 120.200 -0.050 0.000 3.262 78 E HA 0.098 4.402 4.350 -0.076 0.000 0.257 78 E C -0.183 176.407 176.600 -0.017 0.000 1.195 78 E CA -0.846 55.528 56.400 -0.043 0.000 1.160 78 E CB 0.823 30.511 29.700 -0.020 0.000 1.416 78 E HN 0.073 8.412 8.360 -0.035 0.000 0.630 79 G N -0.686 108.123 108.800 0.015 0.000 2.356 79 G HA2 -0.228 3.766 3.960 0.057 0.000 0.233 79 G HA3 -0.228 3.752 3.960 0.034 0.000 0.233 79 G C -1.186 173.787 174.900 0.122 0.000 1.105 79 G CA -0.103 45.028 45.100 0.051 0.000 0.861 79 G HN 0.166 8.466 8.290 0.016 0.000 0.493 80 H N -2.130 116.935 119.070 -0.008 0.000 3.101 80 H HA -0.195 4.380 4.556 0.031 0.000 0.350 80 H C -1.075 174.232 175.328 -0.036 0.000 1.157 80 H CA -0.399 55.654 56.048 0.007 0.000 1.141 80 H CB -0.043 29.735 29.762 0.027 0.000 1.595 80 H HN -0.050 8.289 8.280 0.098 0.000 0.406 81 P HA 0.042 4.331 4.420 -0.218 0.000 0.251 81 P C -1.417 175.580 177.300 -0.506 0.000 1.223 81 P CA 0.756 63.645 63.100 -0.351 0.000 0.796 81 P CB 0.951 32.391 31.700 -0.432 0.000 1.068 82 H N -1.432 117.476 119.070 -0.270 0.000 2.466 82 H HA 0.181 4.657 4.556 -0.134 0.000 0.338 82 H C -1.013 174.245 175.328 -0.116 0.000 1.091 82 H CA -0.353 55.582 56.048 -0.188 0.000 1.207 82 H CB 2.251 31.911 29.762 -0.171 0.000 1.466 82 H HN -0.489 7.465 8.280 -0.452 0.056 0.493 83 G N 1.521 110.465 108.800 0.241 0.000 3.157 83 G HA2 -0.055 4.125 3.960 0.367 0.000 0.206 83 G HA3 -0.055 4.163 3.960 0.430 0.000 0.206 83 G C -0.978 174.166 174.900 0.406 0.000 1.903 83 G CA -0.336 44.987 45.100 0.371 0.000 0.771 83 G HN 0.127 8.582 8.290 0.275 0.000 0.750 84 W N 2.639 124.087 121.300 0.247 0.000 2.251 84 W HA 0.312 5.056 4.660 0.140 0.000 0.329 84 W C -1.346 175.282 176.519 0.182 0.000 1.234 84 W CA -2.269 55.178 57.345 0.169 0.000 1.228 84 W CB 0.093 29.613 29.460 0.101 0.000 1.135 84 W HN -0.169 8.451 8.180 0.733 0.000 0.576 85 P HA 0.009 4.554 4.420 0.208 0.000 0.263 85 P C -1.034 176.353 177.300 0.145 0.000 1.601 85 P CA -0.395 62.806 63.100 0.169 0.000 1.161 85 P CB -0.881 30.852 31.700 0.054 0.000 1.730 86 G N 0.747 109.587 108.800 0.067 0.000 5.070 86 G HA2 0.215 4.376 3.960 -0.019 0.000 0.249 86 G HA3 0.215 4.061 3.960 -0.190 0.000 0.249 86 G C -1.780 172.931 174.900 -0.315 0.000 0.931 86 G CA 0.696 45.722 45.100 -0.123 0.000 0.753 86 G HN -0.356 8.034 8.290 0.166 0.000 0.320 87 F N -1.383 118.629 119.950 0.103 0.000 2.637 87 F HA 0.366 4.933 4.527 0.066 0.000 0.284 87 F C 0.779 176.612 175.800 0.055 0.000 1.105 87 F CA 0.748 58.797 58.000 0.081 0.000 1.356 87 F CB 0.740 39.808 39.000 0.113 0.000 1.096 87 F HN -0.207 8.236 8.300 0.237 0.000 0.616 88 R N -1.326 119.305 120.500 0.218 0.000 2.195 88 R HA 0.138 4.551 4.340 0.121 0.000 0.197 88 R C 0.284 176.635 176.300 0.084 0.000 0.990 88 R CA 0.356 56.532 56.100 0.128 0.000 1.048 88 R CB 0.433 30.792 30.300 0.099 0.000 0.997 88 R HN -0.159 8.249 8.270 0.229 0.000 0.502 89 R N 0.801 121.348 120.500 0.080 0.000 2.502 89 R HA 0.158 4.535 4.340 0.062 0.000 0.298 89 R C -1.801 174.539 176.300 0.066 0.000 1.018 89 R CA -0.181 55.958 56.100 0.065 0.000 0.899 89 R CB 1.216 31.547 30.300 0.053 0.000 1.181 89 R HN -0.414 7.913 8.270 0.096 0.000 0.444 90 R N 7.620 128.162 120.500 0.069 0.000 2.468 90 R HA 0.288 4.663 4.340 0.058 0.000 0.302 90 R C -1.500 174.867 176.300 0.111 0.000 1.041 90 R CA 0.271 56.406 56.100 0.057 0.000 0.899 90 R CB 0.819 31.116 30.300 -0.006 0.000 1.167 90 R HN 0.394 8.708 8.270 0.074 0.000 0.483 91 H N 4.303 123.387 119.070 0.022 0.000 2.924 91 H HA 0.217 4.788 4.556 0.025 0.000 0.333 91 H C -1.253 174.104 175.328 0.049 0.000 0.979 91 H CA 0.582 56.650 56.048 0.033 0.000 1.326 91 H CB 1.256 31.041 29.762 0.038 0.000 1.600 91 H HN 0.222 8.599 8.280 0.161 0.000 0.520 92 R N 7.171 127.494 120.500 -0.296 0.000 2.566 92 R HA 0.041 4.356 4.340 -0.041 0.000 0.271 92 R C -1.773 174.420 176.300 -0.179 0.000 1.071 92 R CA -0.140 55.875 56.100 -0.143 0.000 0.915 92 R CB 1.997 32.278 30.300 -0.033 0.000 1.228 92 R HN 0.168 8.204 8.270 -0.390 0.000 0.449 93 F N 4.130 123.971 119.950 -0.182 0.000 2.557 93 F HA -0.049 4.384 4.527 -0.156 0.000 0.384 93 F C -0.754 174.997 175.800 -0.081 0.000 1.057 93 F CA 0.732 58.660 58.000 -0.120 0.000 1.169 93 F CB 0.440 39.413 39.000 -0.047 0.000 1.070 93 F HN 0.417 8.809 8.300 0.154 0.000 0.554 94 G N 3.518 111.982 108.800 -0.559 0.000 2.428 94 G HA2 -0.059 3.672 3.960 -0.383 0.000 0.305 94 G HA3 -0.059 3.771 3.960 -0.217 0.000 0.305 94 G C -2.521 172.154 174.900 -0.376 0.000 1.260 94 G CA -0.180 44.686 45.100 -0.390 0.000 0.853 94 G HN -0.013 7.873 8.290 -0.672 0.000 0.480 95 K N -2.368 117.899 120.400 -0.221 0.000 3.761 95 K HA -0.245 4.004 4.320 -0.118 0.000 0.608 95 K C -1.065 175.440 176.600 -0.158 0.000 2.573 95 K CA 0.046 56.235 56.287 -0.164 0.000 1.978 95 K CB 1.018 33.425 32.500 -0.154 0.000 2.706 95 K HN -0.178 7.970 8.250 -0.171 0.000 0.171 96 R N 1.417 121.861 120.500 -0.094 0.000 2.435 96 R HA -0.097 4.207 4.340 -0.060 0.000 0.325 96 R C -0.450 175.816 176.300 -0.058 0.000 1.149 96 R CA -0.070 55.994 56.100 -0.059 0.000 0.995 96 R CB -1.057 29.232 30.300 -0.018 0.000 1.008 96 R HN 0.278 8.502 8.270 -0.078 0.000 0.470 97 A N 4.573 127.343 122.820 -0.083 0.000 1.908 97 A HA -0.231 4.033 4.320 -0.093 0.000 0.218 97 A C 0.361 177.949 177.584 0.006 0.000 1.181 97 A CA 1.994 53.991 52.037 -0.066 0.000 0.627 97 A CB 0.169 19.123 19.000 -0.076 0.000 0.818 97 A HN -0.118 7.968 8.150 -0.106 0.000 0.445 98 L N -4.443 116.807 121.223 0.045 0.000 2.415 98 L HA 0.131 4.535 4.340 0.108 0.000 0.269 98 L C -0.760 176.181 176.870 0.118 0.000 1.244 98 L CA -1.253 53.654 54.840 0.111 0.000 1.113 98 L CB -1.570 40.587 42.059 0.163 0.000 1.352 98 L HN -0.686 7.565 8.230 0.035 0.000 0.433 99 E N 5.681 125.930 120.200 0.082 0.000 1.852 99 E HA -0.106 4.270 4.350 0.044 0.000 0.276 99 E C -1.120 175.554 176.600 0.124 0.000 1.163 99 E CA 0.325 56.763 56.400 0.064 0.000 1.117 99 E CB -0.663 29.053 29.700 0.027 0.000 1.124 99 E HN 0.217 8.589 8.360 0.064 0.026 0.458 100 H N 3.721 122.775 119.070 -0.027 0.000 1.829 100 H HA 0.016 4.517 4.556 -0.092 0.000 0.119 100 H C -0.917 174.311 175.328 -0.166 0.000 0.952 100 H CA 0.900 56.871 56.048 -0.128 0.000 0.460 100 H CB 1.658 31.282 29.762 -0.229 0.000 0.358 100 H HN -0.098 8.209 8.280 0.111 0.040 0.238 101 H N 2.823 121.932 119.070 0.065 0.000 2.969 101 H HA 0.284 4.842 4.556 0.003 0.000 0.269 101 H C -1.488 173.866 175.328 0.044 0.000 1.223 101 H CA 0.157 56.237 56.048 0.053 0.000 1.400 101 H CB -0.615 29.222 29.762 0.124 0.000 1.500 101 H HN -0.320 8.088 8.280 0.214 0.000 0.486 102 H N 4.504 123.503 119.070 -0.117 0.000 2.927 102 H HA 0.176 4.653 4.556 -0.132 0.000 0.255 102 H C 0.038 175.188 175.328 -0.296 0.000 0.974 102 H CA 0.583 56.468 56.048 -0.271 0.000 1.199 102 H CB 1.593 31.063 29.762 -0.486 0.000 1.447 102 H HN 0.093 8.354 8.280 -0.030 0.000 0.467 103 H N -1.966 117.140 119.070 0.061 0.000 2.622 103 H HA 0.098 4.562 4.556 -0.154 0.000 0.269 103 H C -0.581 174.700 175.328 -0.078 0.000 0.977 103 H CA 0.155 56.173 56.048 -0.049 0.000 1.179 103 H CB 0.773 30.522 29.762 -0.021 0.000 1.458 103 H HN 0.004 8.264 8.280 -0.033 0.000 0.531 104 H N -0.956 118.202 119.070 0.146 0.000 2.481 104 H HA 0.131 4.778 4.556 0.152 0.000 0.333 104 H C -0.307 175.125 175.328 0.173 0.000 1.066 104 H CA -0.497 55.660 56.048 0.183 0.000 1.209 104 H CB 0.751 30.695 29.762 0.304 0.000 1.445 104 H HN -0.407 8.009 8.280 0.327 0.060 0.488 105 H N 0.000 119.124 119.070 0.090 0.000 2.539 105 H HA 0.000 4.568 4.556 0.021 0.000 0.296 105 H CA 0.000 56.070 56.048 0.036 0.000 1.023 105 H CB 0.000 29.778 29.762 0.027 0.000 1.292 105 H HN 0.000 8.398 8.280 0.197 0.000 0.496