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 2k9q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELSNELKVE RIRLSLTAKS VAEEMGISRQ QLCNIEQSET APVVVKYIAF DATA SEQUENCE LRSKGVDLNA LFDRIIVNKL EHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 0.000 0.000 0.000 1 M C 0.000 176.301 176.300 0.001 0.000 0.000 1 M CA 0.000 55.300 55.300 0.001 0.000 0.000 1 M CB 0.000 32.600 32.600 0.000 0.000 0.000 2 E N 0.220 120.421 120.200 0.002 0.000 2.855 2 E HA 0.102 4.454 4.350 0.004 0.000 0.259 2 E C 0.636 177.238 176.600 0.003 0.000 1.390 2 E CA -0.492 55.910 56.400 0.003 0.000 1.069 2 E CB 0.917 30.619 29.700 0.003 0.000 1.172 2 E HN -0.290 8.071 8.360 0.002 0.000 0.668 3 L N 0.225 121.450 121.223 0.004 0.000 2.046 3 L HA -0.221 4.120 4.340 0.003 0.000 0.208 3 L C 1.360 178.231 176.870 0.002 0.000 1.077 3 L CA 2.903 57.745 54.840 0.003 0.000 0.747 3 L CB 0.071 42.133 42.059 0.006 0.000 0.896 3 L HN 0.270 8.503 8.230 0.005 0.000 0.432 4 S N -1.657 114.044 115.700 0.002 0.000 2.414 4 S HA -0.369 4.101 4.470 0.000 0.000 0.227 4 S C 1.435 176.035 174.600 -0.000 0.000 1.022 4 S CA 3.280 61.481 58.200 0.001 0.000 0.958 4 S CB -0.326 62.875 63.200 0.002 0.000 0.797 4 S HN 0.233 8.545 8.310 0.003 0.000 0.493 5 N N 1.184 119.885 118.700 0.000 0.000 2.084 5 N HA -0.262 4.478 4.740 -0.000 0.000 0.190 5 N C 1.796 177.305 175.510 -0.001 0.000 1.030 5 N CA 3.196 56.245 53.050 -0.000 0.000 0.849 5 N CB -0.128 38.360 38.487 0.000 0.000 1.012 5 N HN -0.111 8.193 8.380 0.001 0.077 0.423 6 E N -0.081 120.118 120.200 -0.002 0.000 2.150 6 E HA -0.321 4.027 4.350 -0.003 0.000 0.193 6 E C 2.062 178.659 176.600 -0.004 0.000 0.985 6 E CA 2.501 58.900 56.400 -0.003 0.000 0.814 6 E CB -0.712 28.986 29.700 -0.003 0.000 0.752 6 E HN -0.226 8.133 8.360 -0.001 0.000 0.466 7 L N 0.785 122.005 121.223 -0.004 0.000 2.131 7 L HA -0.244 4.278 4.340 -0.007 -0.187 0.210 7 L C 1.866 178.733 176.870 -0.005 0.000 1.092 7 L CA 3.216 58.053 54.840 -0.005 0.000 0.759 7 L CB -0.016 42.041 42.059 -0.004 0.000 0.903 7 L HN -0.602 7.534 8.230 -0.003 0.092 0.435 8 K N -1.514 118.884 120.400 -0.003 0.000 2.103 8 K HA -0.353 3.965 4.320 -0.003 0.000 0.204 8 K C 2.134 178.732 176.600 -0.003 0.000 1.052 8 K CA 3.652 59.937 56.287 -0.003 0.000 0.945 8 K CB -0.175 32.324 32.500 -0.002 0.000 0.722 8 K HN -0.514 7.615 8.250 -0.003 0.120 0.443 9 V N 0.066 119.978 119.914 -0.004 0.000 2.295 9 V HA -0.555 3.563 4.120 -0.003 0.000 0.246 9 V C 1.700 177.791 176.094 -0.005 0.000 1.049 9 V CA 4.627 66.925 62.300 -0.004 0.000 1.024 9 V CB -0.448 31.372 31.823 -0.004 0.000 0.648 9 V HN -0.344 7.750 8.190 -0.003 0.094 0.447 10 E N -0.753 119.444 120.200 -0.006 0.000 2.072 10 E HA -0.425 3.921 4.350 -0.007 0.000 0.191 10 E C 2.195 178.791 176.600 -0.007 0.000 0.985 10 E CA 3.204 59.599 56.400 -0.008 0.000 0.801 10 E CB -0.807 28.887 29.700 -0.010 0.000 0.750 10 E HN -0.172 8.184 8.360 -0.006 0.000 0.452 11 R N 0.249 120.745 120.500 -0.006 0.000 2.073 11 R HA -0.256 4.080 4.340 -0.006 0.000 0.234 11 R C 2.757 179.054 176.300 -0.004 0.000 1.134 11 R CA 3.079 59.176 56.100 -0.005 0.000 0.952 11 R CB 0.005 30.303 30.300 -0.004 0.000 0.850 11 R HN -0.764 7.502 8.270 -0.006 0.000 0.433 12 I N -1.269 119.298 120.570 -0.004 0.000 2.252 12 I HA -0.427 3.741 4.170 -0.003 0.000 0.245 12 I C 1.749 177.865 176.117 -0.003 0.000 1.102 12 I CA 3.117 64.415 61.300 -0.003 0.000 1.385 12 I CB -0.062 37.937 38.000 -0.002 0.000 1.064 12 I HN 0.129 8.229 8.210 -0.004 0.108 0.414 13 R N -0.064 120.434 120.500 -0.004 0.000 2.091 13 R HA -0.227 4.111 4.340 -0.003 0.000 0.238 13 R C 1.640 177.938 176.300 -0.004 0.000 1.136 13 R CA 3.109 59.206 56.100 -0.004 0.000 0.959 13 R CB 0.483 30.781 30.300 -0.004 0.000 0.856 13 R HN 0.137 8.284 8.270 -0.004 0.120 0.437 14 L N -4.172 117.048 121.223 -0.004 0.000 2.592 14 L HA 0.107 4.444 4.340 -0.004 0.000 0.227 14 L C -0.991 175.877 176.870 -0.003 0.000 1.127 14 L CA -0.446 54.392 54.840 -0.004 0.000 0.884 14 L CB 0.342 42.398 42.059 -0.005 0.000 1.065 14 L HN -0.271 7.956 8.230 -0.005 0.000 0.457 15 S N -0.512 115.186 115.700 -0.003 0.000 3.341 15 S HA -0.393 4.115 4.470 -0.002 -0.040 0.414 15 S C -1.103 173.495 174.600 -0.002 0.000 0.869 15 S CA 1.084 59.282 58.200 -0.003 0.000 1.349 15 S CB -1.594 61.605 63.200 -0.002 0.000 0.938 15 S HN -0.239 7.881 8.310 -0.003 0.188 0.615 16 L N 2.585 123.806 121.223 -0.003 0.000 2.322 16 L HA 0.335 4.674 4.340 -0.002 0.000 0.281 16 L C 0.112 176.981 176.870 -0.002 0.000 1.014 16 L CA -0.949 53.889 54.840 -0.003 0.000 0.815 16 L CB 1.421 43.478 42.059 -0.004 0.000 1.247 16 L HN -0.502 7.726 8.230 -0.003 0.000 0.421 17 T N -0.685 113.868 114.554 -0.001 0.000 2.899 17 T HA 0.152 4.502 4.350 -0.001 0.000 0.284 17 T C 0.935 175.634 174.700 -0.000 0.000 1.004 17 T CA -1.705 60.395 62.100 -0.001 0.000 1.043 17 T CB 2.787 71.655 68.868 -0.000 0.000 1.013 17 T HN 0.038 8.278 8.240 -0.001 0.000 0.518 18 A N 2.792 125.611 122.820 -0.000 0.000 1.929 18 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 18 A C 2.313 179.898 177.584 0.001 0.000 1.176 18 A CA 2.875 54.912 52.037 0.000 0.000 0.628 18 A CB -0.365 18.636 19.000 0.000 0.000 0.816 18 A HN 0.693 8.842 8.150 -0.000 0.000 0.444 19 K N -0.896 119.504 120.400 0.001 0.000 2.025 19 K HA -0.379 3.943 4.320 0.002 0.000 0.207 19 K C 2.013 178.614 176.600 0.002 0.000 1.049 19 K CA 3.585 59.873 56.287 0.001 0.000 0.933 19 K CB -0.344 32.157 32.500 0.001 0.000 0.714 19 K HN 0.107 8.358 8.250 0.001 0.000 0.438 20 S N -0.287 115.414 115.700 0.001 0.000 2.368 20 S HA -0.211 4.260 4.470 0.002 0.000 0.225 20 S C 2.205 176.806 174.600 0.001 0.000 1.030 20 S CA 3.434 61.635 58.200 0.001 0.000 0.999 20 S CB -0.423 62.778 63.200 0.001 0.000 0.844 20 S HN -0.150 8.160 8.310 0.001 0.000 0.459 21 V N 1.883 121.797 119.914 0.001 0.000 2.358 21 V HA -0.485 3.635 4.120 0.000 0.000 0.246 21 V C 1.322 177.417 176.094 0.002 0.000 1.047 21 V CA 4.173 66.473 62.300 0.000 0.000 1.035 21 V CB -0.259 31.564 31.823 -0.001 0.000 0.658 21 V HN -0.234 7.956 8.190 0.000 0.000 0.452 22 A N -0.161 122.660 122.820 0.002 0.000 1.902 22 A HA -0.373 3.950 4.320 0.004 0.000 0.217 22 A C 1.967 179.554 177.584 0.004 0.000 1.181 22 A CA 3.470 55.509 52.037 0.003 0.000 0.623 22 A CB -0.869 18.133 19.000 0.003 0.000 0.818 22 A HN 0.543 8.576 8.150 0.002 0.117 0.443 23 E N -2.312 117.891 120.200 0.004 0.000 2.072 23 E HA -0.393 3.960 4.350 0.005 0.000 0.191 23 E C 2.829 179.433 176.600 0.006 0.000 0.985 23 E CA 2.884 59.287 56.400 0.005 0.000 0.801 23 E CB -0.036 29.667 29.700 0.004 0.000 0.750 23 E HN -0.239 8.123 8.360 0.003 0.000 0.452 24 E N -1.224 118.979 120.200 0.005 0.000 2.072 24 E HA -0.234 4.120 4.350 0.007 0.000 0.191 24 E C 2.316 178.921 176.600 0.008 0.000 0.985 24 E CA 1.964 58.367 56.400 0.006 0.000 0.801 24 E CB -0.036 29.666 29.700 0.004 0.000 0.750 24 E HN -0.352 8.010 8.360 0.004 0.000 0.452 25 M N -3.530 116.074 119.600 0.007 0.000 2.175 25 M HA -0.176 4.310 4.480 0.010 0.000 0.264 25 M C 1.550 177.857 176.300 0.011 0.000 1.063 25 M CA 0.770 56.075 55.300 0.008 0.000 1.119 25 M CB 0.675 33.279 32.600 0.006 0.000 1.377 25 M HN 0.274 8.449 8.290 0.005 0.118 0.415 26 G N -0.631 108.174 108.800 0.010 0.000 2.140 26 G HA2 -0.319 3.646 3.960 0.009 0.000 0.211 26 G HA3 -0.319 3.648 3.960 0.012 0.000 0.211 26 G C -0.810 174.096 174.900 0.010 0.000 1.013 26 G CA 0.019 45.125 45.100 0.010 0.000 0.705 26 G HN 0.200 8.383 8.290 0.008 0.112 0.508 27 I N -6.434 114.141 120.570 0.008 0.000 3.002 27 I HA 0.429 4.604 4.170 0.008 0.000 0.310 27 I C -1.890 174.230 176.117 0.006 0.000 1.087 27 I CA -2.570 58.734 61.300 0.008 0.000 1.017 27 I CB 2.879 40.884 38.000 0.008 0.000 1.226 27 I HN -0.652 7.562 8.210 0.007 0.000 0.443 28 S N 1.567 117.270 115.700 0.005 0.000 2.593 28 S HA 0.100 4.572 4.470 0.004 0.000 0.269 28 S C 0.646 175.248 174.600 0.004 0.000 1.334 28 S CA -0.456 57.746 58.200 0.004 0.000 1.015 28 S CB 0.927 64.130 63.200 0.004 0.000 0.912 28 S HN 0.494 9.194 8.310 0.006 -0.386 0.541 29 R N 2.550 123.051 120.500 0.003 0.000 2.120 29 R HA -0.387 3.955 4.340 0.003 0.000 0.234 29 R C 1.956 178.257 176.300 0.003 0.000 1.123 29 R CA 3.867 59.968 56.100 0.003 0.000 0.975 29 R CB -0.311 29.990 30.300 0.002 0.000 0.866 29 R HN 0.615 8.887 8.270 0.003 0.000 0.446 30 Q N -1.680 118.122 119.800 0.003 0.000 2.096 30 Q HA -0.276 4.066 4.340 0.002 0.000 0.204 30 Q C 2.493 178.495 176.000 0.003 0.000 0.982 30 Q CA 3.612 59.416 55.803 0.003 0.000 0.850 30 Q CB -0.909 27.831 28.738 0.003 0.000 0.901 30 Q HN 0.447 8.704 8.270 0.003 0.014 0.422 31 Q N -1.262 118.541 119.800 0.004 0.000 2.124 31 Q HA -0.278 4.064 4.340 0.004 0.000 0.202 31 Q C 2.661 178.663 176.000 0.004 0.000 0.977 31 Q CA 2.736 58.541 55.803 0.004 0.000 0.850 31 Q CB -0.592 28.149 28.738 0.005 0.000 0.901 31 Q HN -0.568 7.610 8.270 0.004 0.093 0.429 32 L N 0.104 121.329 121.223 0.003 0.000 2.046 32 L HA -0.269 4.073 4.340 0.002 0.000 0.208 32 L C 1.537 178.408 176.870 0.002 0.000 1.077 32 L CA 3.135 57.976 54.840 0.002 0.000 0.747 32 L CB -0.267 41.793 42.059 0.002 0.000 0.896 32 L HN -0.633 7.502 8.230 0.003 0.097 0.432 33 C N -2.562 116.739 119.300 0.002 0.000 2.422 33 C HA -0.362 4.099 4.460 0.001 0.000 0.279 33 C C 1.694 176.686 174.990 0.002 0.000 1.305 33 C CA 4.029 63.048 59.018 0.002 0.000 1.757 33 C CB -1.569 26.172 27.740 0.002 0.000 1.962 33 C HN -0.068 8.085 8.230 0.002 0.079 0.499 34 N N -0.052 118.649 118.700 0.003 0.000 2.166 34 N HA -0.242 4.500 4.740 0.003 0.000 0.186 34 N C 1.066 176.578 175.510 0.003 0.000 1.019 34 N CA 2.676 55.728 53.050 0.003 0.000 0.856 34 N CB -0.117 38.372 38.487 0.004 0.000 0.993 34 N HN -0.645 7.618 8.380 0.003 0.118 0.426 35 I N -1.960 118.612 120.570 0.003 0.000 2.226 35 I HA -0.436 3.736 4.170 0.004 0.000 0.245 35 I C 2.451 178.570 176.117 0.002 0.000 1.100 35 I CA 3.338 64.640 61.300 0.003 0.000 1.374 35 I CB -0.015 37.986 38.000 0.002 0.000 1.057 35 I HN -0.812 7.299 8.210 0.003 0.101 0.413 36 E N -1.269 118.932 120.200 0.002 0.000 2.110 36 E HA -0.340 4.010 4.350 0.001 0.000 0.193 36 E C 0.765 177.366 176.600 0.002 0.000 0.988 36 E CA 2.583 58.983 56.400 0.001 0.000 0.804 36 E CB -0.050 29.651 29.700 0.001 0.000 0.745 36 E HN -0.733 7.554 8.360 0.001 0.074 0.458 37 Q N -3.474 116.328 119.800 0.002 0.000 2.365 37 Q HA -0.014 4.327 4.340 0.002 0.000 0.203 37 Q C -0.150 175.852 176.000 0.003 0.000 0.929 37 Q CA -0.470 55.334 55.803 0.003 0.000 0.948 37 Q CB 0.585 29.324 28.738 0.003 0.000 1.043 37 Q HN -0.558 7.610 8.270 0.002 0.103 0.505 38 S N 0.489 116.191 115.700 0.004 0.000 2.584 38 S HA -0.180 4.293 4.470 0.005 0.000 0.270 38 S C -0.334 174.270 174.600 0.006 0.000 1.346 38 S CA 0.345 58.548 58.200 0.005 0.000 1.018 38 S CB 0.821 64.025 63.200 0.006 0.000 0.899 38 S HN -0.526 7.566 8.310 0.004 0.220 0.542 39 E N 2.625 122.829 120.200 0.007 0.000 2.113 39 E HA 0.234 4.588 4.350 0.006 0.000 0.273 39 E C 0.202 176.807 176.600 0.009 0.000 0.924 39 E CA -1.150 55.254 56.400 0.007 0.000 0.764 39 E CB -0.130 29.574 29.700 0.007 0.000 1.104 39 E HN 0.068 8.432 8.360 0.007 0.000 0.406 40 T N 0.030 114.589 114.554 0.009 0.000 0.541 40 T HA -0.397 3.959 4.350 0.010 0.000 0.774 40 T C -0.922 173.786 174.700 0.014 0.000 0.992 40 T CA 0.710 62.817 62.100 0.011 0.000 4.077 40 T CB -0.554 68.322 68.868 0.012 0.000 2.303 40 T HN 0.188 8.433 8.240 0.008 0.000 0.398 41 A N -0.058 122.773 122.820 0.018 0.000 2.316 41 A HA 0.307 4.638 4.320 0.019 0.000 0.284 41 A C -1.645 175.955 177.584 0.027 0.000 1.115 41 A CA -2.077 49.973 52.037 0.022 0.000 0.812 41 A CB -0.181 18.834 19.000 0.026 0.000 1.064 41 A HN 0.113 8.273 8.150 0.018 0.000 0.489 42 P HA 0.167 4.603 4.420 0.026 0.000 0.274 42 P C 0.376 177.703 177.300 0.046 0.000 1.237 42 P CA -1.018 62.101 63.100 0.032 0.000 0.793 42 P CB 1.040 32.757 31.700 0.029 0.000 0.977 43 V N -1.100 118.840 119.914 0.044 0.000 2.594 43 V HA -0.347 3.814 4.120 0.069 0.000 0.253 43 V C 1.275 177.426 176.094 0.095 0.000 1.069 43 V CA 3.076 65.414 62.300 0.063 0.000 1.082 43 V CB -1.083 30.767 31.823 0.044 0.000 0.680 43 V HN 0.277 8.486 8.190 0.032 0.000 0.469 44 V N 1.039 120.995 119.914 0.069 0.000 2.295 44 V HA -0.367 3.792 4.120 0.065 0.000 0.246 44 V C 2.531 178.710 176.094 0.141 0.000 1.049 44 V CA 4.013 66.362 62.300 0.082 0.000 1.024 44 V CB -1.230 30.620 31.823 0.046 0.000 0.648 44 V HN 0.012 8.204 8.190 0.047 0.026 0.447 45 V N -0.063 119.916 119.914 0.109 0.000 2.358 45 V HA -0.458 3.736 4.120 0.123 0.000 0.246 45 V C 2.154 178.326 176.094 0.130 0.000 1.047 45 V CA 4.355 66.721 62.300 0.110 0.000 1.035 45 V CB -0.697 31.166 31.823 0.067 0.000 0.658 45 V HN -0.696 7.543 8.190 0.081 0.000 0.452 46 K N -0.034 120.440 120.400 0.122 0.000 2.057 46 K HA -0.399 3.982 4.320 0.102 0.000 0.207 46 K C 2.319 179.019 176.600 0.167 0.000 1.049 46 K CA 3.568 59.928 56.287 0.122 0.000 0.931 46 K CB -0.293 32.265 32.500 0.097 0.000 0.714 46 K HN -0.574 7.740 8.250 0.105 0.000 0.440 47 Y N 0.637 120.979 120.300 0.071 0.000 2.181 47 Y HA -0.399 4.189 4.550 0.064 0.000 0.288 47 Y C 1.758 177.744 175.900 0.144 0.000 1.146 47 Y CA 3.569 61.717 58.100 0.080 0.000 1.164 47 Y CB 0.125 38.607 38.460 0.036 0.000 0.982 47 Y HN -0.046 8.296 8.280 0.278 0.105 0.515 48 I N -1.661 119.116 120.570 0.345 0.000 2.226 48 I HA -0.675 3.679 4.170 0.307 0.000 0.245 48 I C 1.589 177.789 176.117 0.138 0.000 1.100 48 I CA 3.805 65.260 61.300 0.259 0.000 1.374 48 I CB -0.294 37.855 38.000 0.248 0.000 1.057 48 I HN -0.394 8.028 8.210 0.354 0.000 0.413 49 A N -0.159 122.733 122.820 0.119 0.000 1.978 49 A HA -0.318 4.032 4.320 0.051 0.000 0.220 49 A C 1.712 179.320 177.584 0.040 0.000 1.170 49 A CA 3.045 55.123 52.037 0.069 0.000 0.636 49 A CB -1.081 17.960 19.000 0.069 0.000 0.810 49 A HN 0.069 8.230 8.150 0.138 0.072 0.448 50 F N -0.882 119.004 119.950 -0.107 0.000 2.134 50 F HA -0.373 4.088 4.527 -0.110 0.000 0.299 50 F C 1.272 176.981 175.800 -0.151 0.000 1.097 50 F CA 3.929 61.831 58.000 -0.164 0.000 1.264 50 F CB 0.349 39.167 39.000 -0.303 0.000 1.001 50 F HN -0.571 7.704 8.300 0.163 0.122 0.479 51 L N -2.746 118.467 121.223 -0.016 0.000 2.046 51 L HA -0.404 3.914 4.340 -0.037 0.000 0.208 51 L C 2.286 179.115 176.870 -0.068 0.000 1.077 51 L CA 3.006 57.827 54.840 -0.030 0.000 0.747 51 L CB -1.079 41.010 42.059 0.050 0.000 0.896 51 L HN -0.823 7.332 8.230 0.015 0.084 0.432 52 R N -0.231 120.243 120.500 -0.043 0.000 2.096 52 R HA -0.326 4.003 4.340 -0.018 0.000 0.235 52 R C 2.868 179.104 176.300 -0.107 0.000 1.127 52 R CA 3.035 59.109 56.100 -0.042 0.000 0.968 52 R CB -0.483 29.812 30.300 -0.009 0.000 0.861 52 R HN -0.331 7.849 8.270 -0.010 0.084 0.440 53 S N -0.860 114.725 115.700 -0.190 0.000 2.465 53 S HA -0.179 4.189 4.470 -0.171 0.000 0.241 53 S C 0.824 175.273 174.600 -0.252 0.000 1.000 53 S CA 2.617 60.666 58.200 -0.253 0.000 0.964 53 S CB -0.341 62.606 63.200 -0.423 0.000 0.763 53 S HN -0.211 7.884 8.310 -0.201 0.094 0.512 54 K N -1.828 118.429 120.400 -0.239 0.000 2.417 54 K HA 0.063 4.277 4.320 -0.177 0.000 0.196 54 K C 0.388 176.934 176.600 -0.090 0.000 1.023 54 K CA -1.116 55.070 56.287 -0.168 0.000 1.122 54 K CB -0.034 32.380 32.500 -0.143 0.000 0.850 54 K HN -0.571 7.347 8.250 -0.235 0.191 0.521 55 G N -0.093 108.661 108.800 -0.077 0.000 2.136 55 G HA2 -0.356 3.583 3.960 -0.035 0.000 0.242 55 G HA3 -0.356 3.583 3.960 -0.036 0.000 0.242 55 G C -0.175 174.714 174.900 -0.019 0.000 0.989 55 G CA 0.365 45.441 45.100 -0.040 0.000 0.682 55 G HN 0.068 8.091 8.290 -0.095 0.211 0.522 56 V N 1.644 121.547 119.914 -0.017 0.000 2.572 56 V HA -0.109 4.015 4.120 0.007 0.000 0.291 56 V C 0.571 176.679 176.094 0.024 0.000 1.039 56 V CA 0.203 62.508 62.300 0.007 0.000 1.055 56 V CB 0.687 32.519 31.823 0.016 0.000 0.969 56 V HN -0.755 7.378 8.190 -0.036 0.036 0.482 57 D N 7.965 128.383 120.400 0.029 0.000 2.597 57 D HA -0.138 4.526 4.640 0.041 0.000 0.228 57 D C 0.434 176.773 176.300 0.066 0.000 1.120 57 D CA 0.099 54.124 54.000 0.042 0.000 1.083 57 D CB -1.764 39.057 40.800 0.036 0.000 1.116 57 D HN 0.235 8.619 8.370 0.023 0.000 0.487 58 L N 2.213 123.490 121.223 0.089 0.000 2.046 58 L HA -0.360 4.065 4.340 0.141 0.000 0.208 58 L C 0.234 177.248 176.870 0.240 0.000 1.077 58 L CA 3.298 58.236 54.840 0.163 0.000 0.747 58 L CB 0.068 42.235 42.059 0.180 0.000 0.896 58 L HN 0.347 8.573 8.230 0.071 0.047 0.432 59 N N -1.073 117.728 118.700 0.167 0.000 2.104 59 N HA -0.375 4.487 4.740 0.204 0.000 0.190 59 N C 1.325 176.931 175.510 0.161 0.000 1.024 59 N CA 2.978 56.127 53.050 0.163 0.000 0.853 59 N CB -1.517 37.020 38.487 0.083 0.000 1.008 59 N HN 0.221 8.670 8.380 0.115 0.000 0.424 60 A N -1.472 121.412 122.820 0.107 0.000 1.972 60 A HA -0.141 4.356 4.320 0.075 -0.132 0.219 60 A C 2.194 179.816 177.584 0.064 0.000 1.169 60 A CA 2.408 54.490 52.037 0.076 0.000 0.635 60 A CB -0.681 18.349 19.000 0.050 0.000 0.810 60 A HN -0.008 8.197 8.150 0.091 0.000 0.446 61 L N -0.925 120.330 121.223 0.054 0.000 2.017 61 L HA -0.377 3.925 4.340 -0.064 0.000 0.208 61 L C 1.801 178.604 176.870 -0.112 0.000 1.073 61 L CA 3.464 58.268 54.840 -0.060 0.000 0.745 61 L CB -0.130 41.852 42.059 -0.129 0.000 0.894 61 L HN -0.605 7.563 8.230 0.084 0.113 0.432 62 F N -2.592 117.369 119.950 0.018 0.000 2.186 62 F HA -0.407 4.129 4.527 0.016 0.000 0.299 62 F C 1.921 177.729 175.800 0.014 0.000 1.090 62 F CA 4.310 62.320 58.000 0.016 0.000 1.307 62 F CB -0.431 38.579 39.000 0.017 0.000 1.019 62 F HN -0.550 7.944 8.300 0.323 0.000 0.489 63 D N -1.202 119.312 120.400 0.189 0.000 2.149 63 D HA -0.310 4.399 4.640 0.115 0.000 0.198 63 D C 1.827 178.167 176.300 0.066 0.000 0.990 63 D CA 2.861 56.928 54.000 0.111 0.000 0.839 63 D CB -0.451 40.401 40.800 0.086 0.000 0.948 63 D HN -0.196 8.225 8.370 0.205 0.073 0.460 64 R N -1.641 118.882 120.500 0.038 0.000 2.075 64 R HA -0.218 4.127 4.340 0.007 0.000 0.232 64 R C 2.068 178.369 176.300 0.002 0.000 1.126 64 R CA 1.781 57.884 56.100 0.005 0.000 0.963 64 R CB -0.102 30.185 30.300 -0.021 0.000 0.858 64 R HN -0.545 7.640 8.270 0.039 0.108 0.435 65 I N -2.486 118.083 120.570 -0.002 0.000 2.226 65 I HA -0.307 3.853 4.170 -0.016 0.000 0.245 65 I C 1.117 177.253 176.117 0.032 0.000 1.100 65 I CA 1.630 62.930 61.300 0.001 0.000 1.374 65 I CB -0.457 37.538 38.000 -0.008 0.000 1.057 65 I HN -0.829 7.288 8.210 -0.009 0.088 0.413 66 I N -3.936 116.669 120.570 0.058 0.000 2.720 66 I HA 0.046 4.246 4.170 0.050 0.000 0.287 66 I C -0.543 175.599 176.117 0.040 0.000 1.090 66 I CA 0.018 61.351 61.300 0.055 0.000 1.384 66 I CB 0.535 38.578 38.000 0.070 0.000 1.420 66 I HN -0.610 7.648 8.210 0.079 0.000 0.575 67 V N -0.794 119.141 119.914 0.035 0.000 3.760 67 V HA -0.492 3.645 4.120 0.029 0.000 0.535 67 V C -0.858 175.252 176.094 0.026 0.000 0.682 67 V CA 0.402 62.721 62.300 0.032 0.000 2.097 67 V CB 0.606 32.451 31.823 0.037 0.000 2.497 67 V HN -0.125 8.086 8.190 0.035 0.000 0.518 68 N N 1.823 120.539 118.700 0.026 0.000 2.239 68 N HA -0.189 4.558 4.740 0.013 0.000 0.225 68 N C -0.397 175.116 175.510 0.006 0.000 1.283 68 N CA 0.936 53.996 53.050 0.018 0.000 0.868 68 N CB 0.396 38.901 38.487 0.029 0.000 1.098 68 N HN 0.016 8.415 8.380 0.031 0.000 0.436 69 K N -0.095 120.296 120.400 -0.014 0.000 2.307 69 K HA -0.206 4.099 4.320 -0.025 0.000 0.285 69 K C -0.309 176.244 176.600 -0.077 0.000 1.073 69 K CA 0.371 56.636 56.287 -0.037 0.000 0.996 69 K CB -0.653 31.820 32.500 -0.045 0.000 0.994 69 K HN 0.097 8.339 8.250 -0.012 0.000 0.452 70 L N 2.808 123.998 121.223 -0.055 0.000 2.290 70 L HA 0.345 4.583 4.340 -0.169 0.000 0.284 70 L C -0.445 176.346 176.870 -0.131 0.000 1.078 70 L CA 0.013 54.800 54.840 -0.087 0.000 0.815 70 L CB 0.407 42.484 42.059 0.030 0.000 1.162 70 L HN -0.215 8.003 8.230 -0.022 0.000 0.435 71 E N 2.906 122.922 120.200 -0.308 0.000 3.575 71 E HA -0.032 4.305 4.350 -0.022 0.000 0.263 71 E C -0.304 176.252 176.600 -0.072 0.000 1.230 71 E CA 0.291 56.606 56.400 -0.140 0.000 1.875 71 E CB -0.149 29.480 29.700 -0.119 0.000 1.961 71 E HN 0.386 8.314 8.360 -0.720 0.000 0.904 72 H N -1.351 117.759 119.070 0.066 0.000 2.696 72 H HA -0.335 4.277 4.556 0.094 0.000 0.312 72 H C -1.447 173.926 175.328 0.074 0.000 1.066 72 H CA 1.099 57.192 56.048 0.076 0.000 1.155 72 H CB -1.924 27.863 29.762 0.042 0.000 1.380 72 H HN 0.126 7.990 8.280 -0.694 0.000 0.388 73 H N 0.346 119.442 119.070 0.042 0.000 2.562 73 H HA 0.040 4.521 4.556 -0.126 0.000 0.314 73 H C 0.001 175.313 175.328 -0.027 0.000 1.079 73 H CA 0.553 56.568 56.048 -0.055 0.000 1.349 73 H CB 0.233 29.947 29.762 -0.079 0.000 1.432 73 H HN -0.491 7.831 8.280 0.158 0.053 0.479 74 H N 3.150 122.325 119.070 0.174 0.000 3.726 74 H HA 0.189 4.800 4.556 0.091 0.000 0.262 74 H C -1.182 174.168 175.328 0.037 0.000 1.181 74 H CA -0.639 55.467 56.048 0.097 0.000 1.143 74 H CB 0.818 30.597 29.762 0.029 0.000 1.627 74 H HN 0.426 8.340 8.280 -0.611 0.000 0.750 75 H N 2.965 121.813 119.070 -0.370 0.000 2.509 75 H HA 0.013 4.337 4.556 -0.387 0.000 0.360 75 H C -0.949 174.281 175.328 -0.164 0.000 1.398 75 H CA -0.269 55.571 56.048 -0.346 0.000 1.429 75 H CB 1.610 31.128 29.762 -0.406 0.000 1.611 75 H HN -0.427 7.642 8.280 -0.352 0.000 0.606 76 H N -0.604 117.788 119.070 -1.129 0.000 2.707 76 H HA -0.055 4.353 4.556 -0.248 0.000 0.359 76 H C -0.251 174.948 175.328 -0.216 0.000 1.113 76 H CA 0.515 56.240 56.048 -0.539 0.000 1.422 76 H CB 0.643 30.099 29.762 -0.509 0.000 1.443 76 H HN 0.196 6.602 8.280 -3.124 0.000 0.591 77 H N 0.000 119.092 119.070 0.037 0.000 0.000 77 H HA 0.000 4.555 4.556 -0.001 0.000 0.000 77 H CA 0.000 56.072 56.048 0.039 0.000 0.000 77 H CB 0.000 29.761 29.762 -0.002 0.000 0.000 77 H HN 0.000 8.484 8.280 0.341 0.000 0.000