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 1l9l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRDYRTcLTI VQKLKKMVDK PTQRSVSNAA TRVcRTGRSR WRDVcRNFMR DATA SEQUENCE RYQSRVIQGL VAGETAQQIc EDLR 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 4.002 3.960 0.071 0.000 0.000 1 G C 0.000 174.972 174.900 0.119 0.000 0.000 1 G CA 0.000 45.153 45.100 0.087 0.000 0.000 2 R N 1.157 121.727 120.500 0.117 0.000 2.148 2 R HA -0.121 4.285 4.340 0.111 0.000 0.227 2 R C 0.011 176.397 176.300 0.144 0.000 1.103 2 R CA 2.389 58.563 56.100 0.123 0.000 0.983 2 R CB -0.282 30.087 30.300 0.115 0.000 0.874 2 R HN 0.079 8.414 8.270 0.109 0.000 0.451 3 D N -0.629 119.885 120.400 0.189 0.000 2.123 3 D HA -0.284 4.549 4.640 0.321 0.000 0.196 3 D C 1.442 177.837 176.300 0.158 0.000 0.992 3 D CA 3.513 57.663 54.000 0.249 0.000 0.833 3 D CB -0.937 40.021 40.800 0.263 0.000 0.954 3 D HN 0.104 8.550 8.370 0.181 0.033 0.455 4 Y N 0.142 120.451 120.300 0.015 0.000 2.165 4 Y HA -0.430 4.101 4.550 -0.032 0.000 0.286 4 Y C 1.493 177.359 175.900 -0.056 0.000 1.155 4 Y CA 3.716 61.802 58.100 -0.024 0.000 1.164 4 Y CB -0.070 38.383 38.460 -0.012 0.000 0.978 4 Y HN -0.756 7.687 8.280 0.272 0.000 0.513 5 R N -2.673 117.806 120.500 -0.035 0.000 2.075 5 R HA -0.385 3.814 4.340 -0.235 0.000 0.232 5 R C 2.563 178.759 176.300 -0.174 0.000 1.126 5 R CA 3.721 59.742 56.100 -0.132 0.000 0.963 5 R CB -0.388 29.906 30.300 -0.010 0.000 0.858 5 R HN -0.484 7.855 8.270 0.114 0.000 0.435 6 T N 2.863 117.328 114.554 -0.149 0.000 2.684 6 T HA -0.438 3.953 4.350 0.068 0.000 0.267 6 T C 1.530 175.897 174.700 -0.555 0.000 1.036 6 T CA 4.886 66.853 62.100 -0.221 0.000 1.148 6 T CB -0.112 68.580 68.868 -0.293 0.000 0.863 6 T HN -0.227 7.963 8.240 -0.084 0.000 0.436 7 c N 2.848 120.987 118.600 -0.768 0.000 2.413 7 c HA -0.437 3.607 4.570 -0.878 0.000 0.276 7 c C 1.696 175.581 174.090 -0.341 0.000 1.236 7 c CA 4.410 60.368 56.329 -0.618 0.000 1.735 7 c CB -1.637 40.735 42.510 -0.229 0.000 2.031 7 c HN -0.060 7.803 8.230 -0.611 0.000 0.474 8 L N -1.718 119.281 121.223 -0.373 0.000 2.046 8 L HA -0.394 3.794 4.340 -0.254 0.000 0.208 8 L C 2.648 179.402 176.870 -0.194 0.000 1.077 8 L CA 3.149 57.811 54.840 -0.296 0.000 0.747 8 L CB -0.259 41.576 42.059 -0.373 0.000 0.896 8 L HN -0.283 7.676 8.230 -0.451 0.000 0.432 9 T N 2.112 116.555 114.554 -0.186 0.000 2.746 9 T HA -0.434 3.818 4.350 -0.164 0.000 0.267 9 T C 2.120 176.785 174.700 -0.057 0.000 1.039 9 T CA 5.221 67.232 62.100 -0.147 0.000 1.142 9 T CB -0.119 68.622 68.868 -0.211 0.000 0.866 9 T HN -0.504 7.610 8.240 -0.211 0.000 0.444 10 I N 1.453 122.015 120.570 -0.014 0.000 2.226 10 I HA -0.532 3.714 4.170 0.126 0.000 0.245 10 I C 1.483 177.608 176.117 0.013 0.000 1.100 10 I CA 4.446 65.773 61.300 0.045 0.000 1.374 10 I CB -0.472 37.533 38.000 0.008 0.000 1.057 10 I HN -0.141 8.027 8.210 -0.071 0.000 0.413 11 V N 0.590 120.487 119.914 -0.029 0.000 2.282 11 V HA -0.565 3.563 4.120 0.012 0.000 0.249 11 V C 2.404 178.489 176.094 -0.016 0.000 1.057 11 V CA 4.414 66.706 62.300 -0.014 0.000 1.032 11 V CB -1.108 30.696 31.823 -0.031 0.000 0.645 11 V HN -0.084 8.064 8.190 -0.069 0.000 0.447 12 Q N -1.521 118.255 119.800 -0.040 0.000 2.096 12 Q HA -0.348 3.971 4.340 -0.035 0.000 0.204 12 Q C 2.782 178.768 176.000 -0.023 0.000 0.982 12 Q CA 2.821 58.601 55.803 -0.039 0.000 0.850 12 Q CB -0.750 27.949 28.738 -0.064 0.000 0.901 12 Q HN -0.479 7.756 8.270 -0.059 0.000 0.422 13 K N -0.198 120.195 120.400 -0.013 0.000 2.026 13 K HA -0.278 4.038 4.320 -0.007 0.000 0.208 13 K C 2.769 179.381 176.600 0.020 0.000 1.048 13 K CA 3.100 59.392 56.287 0.008 0.000 0.929 13 K CB -0.078 32.448 32.500 0.044 0.000 0.713 13 K HN -0.483 7.758 8.250 -0.015 0.000 0.439 14 L N -2.041 119.200 121.223 0.029 0.000 2.131 14 L HA -0.315 4.046 4.340 0.036 0.000 0.210 14 L C 1.874 178.756 176.870 0.019 0.000 1.092 14 L CA 2.786 57.645 54.840 0.031 0.000 0.759 14 L CB -0.264 41.820 42.059 0.041 0.000 0.903 14 L HN -0.079 8.169 8.230 0.030 0.000 0.435 15 K N -4.032 116.374 120.400 0.010 0.000 2.209 15 K HA -0.326 3.999 4.320 0.009 0.000 0.204 15 K C 1.211 177.813 176.600 0.004 0.000 1.048 15 K CA 2.880 59.171 56.287 0.006 0.000 0.940 15 K CB -0.201 32.299 32.500 -0.001 0.000 0.729 15 K HN -0.442 7.812 8.250 0.007 0.000 0.451 16 K N -3.937 116.465 120.400 0.002 0.000 2.361 16 K HA -0.087 4.233 4.320 -0.001 0.000 0.196 16 K C 1.313 177.917 176.600 0.006 0.000 1.039 16 K CA 1.211 57.498 56.287 0.000 0.000 1.001 16 K CB 0.091 32.588 32.500 -0.005 0.000 0.795 16 K HN -0.794 7.431 8.250 0.002 0.026 0.495 17 M N -1.869 117.738 119.600 0.012 0.000 2.388 17 M HA -0.129 4.359 4.480 0.014 0.000 0.265 17 M C 0.176 176.485 176.300 0.014 0.000 1.088 17 M CA 2.034 57.343 55.300 0.015 0.000 1.134 17 M CB 1.030 33.644 32.600 0.023 0.000 1.384 17 M HN -0.721 7.427 8.290 0.013 0.150 0.447 18 V N -4.110 115.812 119.914 0.013 0.000 2.975 18 V HA 0.176 4.303 4.120 0.012 0.000 0.318 18 V C -1.460 174.640 176.094 0.009 0.000 1.077 18 V CA -2.245 60.062 62.300 0.012 0.000 1.000 18 V CB 1.980 33.812 31.823 0.015 0.000 1.066 18 V HN -0.810 7.388 8.190 0.013 0.000 0.452 19 D N 2.571 122.976 120.400 0.008 0.000 2.397 19 D HA -0.085 4.558 4.640 0.006 0.000 0.262 19 D C 0.274 176.578 176.300 0.007 0.000 1.323 19 D CA 0.712 54.716 54.000 0.006 0.000 0.999 19 D CB 0.610 41.413 40.800 0.006 0.000 0.971 19 D HN 0.088 8.464 8.370 0.009 0.000 0.338 20 K N 0.422 120.826 120.400 0.007 0.000 2.349 20 K HA 0.193 4.517 4.320 0.007 0.000 0.288 20 K C -1.663 174.943 176.600 0.010 0.000 1.058 20 K CA -2.203 54.088 56.287 0.008 0.000 0.953 20 K CB 0.572 33.077 32.500 0.007 0.000 0.997 20 K HN -0.030 8.224 8.250 0.007 0.000 0.477 21 P HA 0.363 4.792 4.420 0.014 0.000 0.277 21 P C -0.892 176.416 177.300 0.013 0.000 1.354 21 P CA -0.578 62.530 63.100 0.013 0.000 0.891 21 P CB -0.660 31.049 31.700 0.014 0.000 1.058 22 T N 1.150 115.712 114.554 0.014 0.000 2.888 22 T HA 0.335 4.693 4.350 0.013 0.000 0.288 22 T C 0.250 174.958 174.700 0.015 0.000 1.063 22 T CA -2.796 59.312 62.100 0.013 0.000 1.010 22 T CB 3.051 71.925 68.868 0.011 0.000 1.214 22 T HN -0.015 8.233 8.240 0.014 0.000 0.533 23 Q N 1.782 121.591 119.800 0.014 0.000 2.077 23 Q HA -0.395 3.955 4.340 0.017 0.000 0.206 23 Q C 2.196 178.205 176.000 0.014 0.000 0.989 23 Q CA 4.349 60.161 55.803 0.015 0.000 0.853 23 Q CB -0.353 28.393 28.738 0.012 0.000 0.907 23 Q HN 0.582 8.860 8.270 0.013 0.000 0.418 24 R N -2.322 118.185 120.500 0.012 0.000 2.066 24 R HA -0.302 4.045 4.340 0.011 0.000 0.232 24 R C 2.076 178.384 176.300 0.013 0.000 1.131 24 R CA 3.201 59.308 56.100 0.012 0.000 0.955 24 R CB -0.309 29.996 30.300 0.009 0.000 0.851 24 R HN 0.082 8.359 8.270 0.011 0.000 0.432 25 S N 0.114 115.822 115.700 0.013 0.000 2.368 25 S HA -0.249 4.229 4.470 0.014 0.000 0.225 25 S C 2.402 177.013 174.600 0.018 0.000 1.030 25 S CA 3.163 61.371 58.200 0.014 0.000 0.999 25 S CB -0.042 63.165 63.200 0.013 0.000 0.844 25 S HN -0.594 7.724 8.310 0.013 0.000 0.459 26 V N 2.723 122.649 119.914 0.020 0.000 2.358 26 V HA -0.386 3.750 4.120 0.027 0.000 0.246 26 V C 2.096 178.207 176.094 0.028 0.000 1.047 26 V CA 3.246 65.561 62.300 0.026 0.000 1.035 26 V CB -0.897 30.943 31.823 0.028 0.000 0.658 26 V HN -0.042 8.160 8.190 0.019 0.000 0.452 27 S N 0.463 116.177 115.700 0.024 0.000 2.368 27 S HA -0.353 4.133 4.470 0.028 0.000 0.225 27 S C 2.144 176.757 174.600 0.022 0.000 1.030 27 S CA 4.055 62.269 58.200 0.023 0.000 0.999 27 S CB -0.433 62.778 63.200 0.018 0.000 0.844 27 S HN -0.232 8.091 8.310 0.022 0.000 0.459 28 N N 1.422 120.133 118.700 0.019 0.000 2.120 28 N HA -0.298 4.451 4.740 0.016 0.000 0.188 28 N C 1.914 177.437 175.510 0.022 0.000 1.024 28 N CA 2.761 55.821 53.050 0.018 0.000 0.852 28 N CB -0.211 38.285 38.487 0.015 0.000 1.003 28 N HN -0.450 7.941 8.380 0.018 0.000 0.424 29 A N -0.543 122.292 122.820 0.025 0.000 1.933 29 A HA -0.304 4.032 4.320 0.028 0.000 0.218 29 A C 1.333 178.939 177.584 0.037 0.000 1.175 29 A CA 2.752 54.807 52.037 0.030 0.000 0.628 29 A CB -0.475 18.543 19.000 0.030 0.000 0.814 29 A HN -0.368 7.796 8.150 0.024 0.000 0.444 30 A N -2.830 120.014 122.820 0.039 0.000 2.015 30 A HA -0.291 4.063 4.320 0.057 0.000 0.219 30 A C 1.526 179.132 177.584 0.037 0.000 1.163 30 A CA 2.603 54.668 52.037 0.047 0.000 0.646 30 A CB -0.471 18.560 19.000 0.052 0.000 0.806 30 A HN -0.252 7.812 8.150 0.036 0.107 0.448 31 T N -6.036 108.534 114.554 0.027 0.000 3.035 31 T HA -0.277 4.082 4.350 0.016 0.000 0.268 31 T C 1.005 175.716 174.700 0.019 0.000 1.109 31 T CA 2.144 64.255 62.100 0.018 0.000 1.119 31 T CB 0.283 69.159 68.868 0.013 0.000 0.900 31 T HN -0.632 7.604 8.240 0.026 0.020 0.503 32 R N 0.245 120.761 120.500 0.026 0.000 2.225 32 R HA 0.088 4.442 4.340 0.024 0.000 0.194 32 R C 2.296 178.621 176.300 0.042 0.000 0.957 32 R CA 1.844 57.962 56.100 0.030 0.000 1.042 32 R CB 0.213 30.530 30.300 0.029 0.000 1.004 32 R HN -0.558 7.566 8.270 0.030 0.163 0.509 33 V N 2.503 122.449 119.914 0.053 0.000 2.392 33 V HA -0.326 3.848 4.120 0.090 0.000 0.249 33 V C 0.778 176.929 176.094 0.095 0.000 1.059 33 V CA 3.142 65.492 62.300 0.085 0.000 1.051 33 V CB -0.235 31.646 31.823 0.097 0.000 0.658 33 V HN -0.485 7.734 8.190 0.049 0.000 0.455 34 c N -4.402 114.216 118.600 0.029 0.000 2.539 34 c HA -0.109 4.413 4.570 -0.080 0.000 0.271 34 c C 0.920 174.996 174.090 -0.023 0.000 1.412 34 c CA 0.398 56.694 56.329 -0.055 0.000 1.729 34 c CB -2.710 39.719 42.510 -0.134 0.000 1.739 34 c HN 0.259 8.483 8.230 0.020 0.018 0.570 35 R N -1.802 118.715 120.500 0.028 0.000 2.317 35 R HA 0.040 4.390 4.340 0.017 0.000 0.208 35 R C 0.253 176.594 176.300 0.068 0.000 0.914 35 R CA 0.086 56.205 56.100 0.033 0.000 1.060 35 R CB 0.050 30.365 30.300 0.026 0.000 1.015 35 R HN -0.478 7.743 8.270 0.038 0.073 0.498 36 T N 3.884 118.508 114.554 0.116 0.000 2.758 36 T HA 0.067 4.475 4.350 0.098 0.000 0.285 36 T C -1.632 173.206 174.700 0.230 0.000 0.981 36 T CA 0.451 62.631 62.100 0.134 0.000 0.965 36 T CB 0.962 69.897 68.868 0.112 0.000 0.927 36 T HN -0.871 7.383 8.240 0.131 0.065 0.448 37 G N 3.157 112.062 108.800 0.175 0.000 2.353 37 G HA2 -0.192 3.847 3.960 0.133 0.000 0.424 37 G HA3 -0.192 3.985 3.960 0.363 0.000 0.424 37 G C -2.090 172.901 174.900 0.152 0.000 1.320 37 G CA -0.805 44.419 45.100 0.206 0.000 0.995 37 G HN -0.186 8.176 8.290 0.120 0.000 0.580 38 R N 0.538 121.124 120.500 0.144 0.000 2.649 38 R HA 0.198 4.585 4.340 0.079 0.000 0.270 38 R C 1.241 177.611 176.300 0.117 0.000 1.105 38 R CA -0.810 55.353 56.100 0.105 0.000 1.193 38 R CB 0.774 31.124 30.300 0.083 0.000 1.120 38 R HN 0.216 8.574 8.270 0.146 0.000 0.561 39 S N 2.622 118.366 115.700 0.073 0.000 2.383 39 S HA -0.358 4.137 4.470 0.040 0.000 0.229 39 S C 1.900 176.532 174.600 0.054 0.000 1.030 39 S CA 3.883 62.113 58.200 0.051 0.000 1.002 39 S CB -0.245 62.975 63.200 0.034 0.000 0.829 39 S HN 0.407 8.754 8.310 0.062 0.000 0.467 40 R N 2.101 122.650 120.500 0.081 0.000 2.080 40 R HA -0.267 4.106 4.340 0.055 0.000 0.236 40 R C 1.969 178.340 176.300 0.120 0.000 1.137 40 R CA 3.587 59.740 56.100 0.088 0.000 0.943 40 R CB -0.533 29.827 30.300 0.101 0.000 0.846 40 R HN 0.136 8.457 8.270 0.084 0.000 0.431 41 W N -1.209 120.094 121.300 0.005 0.000 2.358 41 W HA -0.326 4.334 4.660 0.000 0.000 0.303 41 W C 1.634 178.158 176.519 0.009 0.000 1.208 41 W CA 2.336 59.681 57.345 0.001 0.000 1.274 41 W CB -0.013 29.441 29.460 -0.009 0.000 1.138 41 W HN -0.662 7.700 8.180 0.303 0.000 0.515 42 R N -1.453 118.958 120.500 -0.148 0.000 2.103 42 R HA -0.454 3.771 4.340 -0.390 -0.119 0.242 42 R C 2.600 178.733 176.300 -0.278 0.000 1.142 42 R CA 3.841 59.789 56.100 -0.253 0.000 0.960 42 R CB -0.494 29.768 30.300 -0.065 0.000 0.858 42 R HN -0.356 7.951 8.270 0.062 0.000 0.439 43 D N -0.714 119.586 120.400 -0.167 0.000 2.084 43 D HA -0.164 4.411 4.640 -0.108 0.000 0.196 43 D C 2.500 178.702 176.300 -0.163 0.000 0.985 43 D CA 3.217 57.143 54.000 -0.122 0.000 0.826 43 D CB -0.394 40.373 40.800 -0.054 0.000 0.978 43 D HN -0.464 7.833 8.370 -0.108 0.009 0.456 44 V N 0.435 120.233 119.914 -0.193 0.000 2.324 44 V HA -0.583 3.495 4.120 -0.070 0.000 0.250 44 V C 1.810 177.712 176.094 -0.320 0.000 1.060 44 V CA 4.679 66.869 62.300 -0.184 0.000 1.042 44 V CB -0.046 31.725 31.823 -0.086 0.000 0.650 44 V HN -0.288 7.806 8.190 -0.160 0.000 0.450 45 c N -0.901 117.244 118.600 -0.759 0.000 2.432 45 c HA -0.421 3.746 4.570 -0.671 0.000 0.277 45 c C 1.639 175.588 174.090 -0.235 0.000 1.249 45 c CA 3.774 59.666 56.329 -0.728 0.000 1.725 45 c CB -1.883 39.895 42.510 -1.220 0.000 2.028 45 c HN 0.109 7.759 8.230 -0.968 0.000 0.477 46 R N -0.129 120.239 120.500 -0.220 0.000 2.073 46 R HA -0.417 3.879 4.340 -0.075 0.000 0.234 46 R C 2.072 178.349 176.300 -0.038 0.000 1.134 46 R CA 3.616 59.657 56.100 -0.098 0.000 0.952 46 R CB -0.155 30.087 30.300 -0.097 0.000 0.850 46 R HN -0.124 7.967 8.270 -0.298 0.000 0.433 47 N N -1.328 117.352 118.700 -0.033 0.000 2.166 47 N HA -0.281 4.440 4.740 -0.031 0.000 0.186 47 N C 2.241 177.772 175.510 0.036 0.000 1.019 47 N CA 2.827 55.873 53.050 -0.006 0.000 0.856 47 N CB -0.489 37.999 38.487 0.002 0.000 0.993 47 N HN -0.327 8.014 8.380 -0.064 0.000 0.426 48 F N 2.745 122.687 119.950 -0.013 0.000 2.075 48 F HA -0.351 4.312 4.527 0.226 0.000 0.297 48 F C 1.306 177.180 175.800 0.123 0.000 1.113 48 F CA 3.641 61.713 58.000 0.120 0.000 1.218 48 F CB 0.441 39.485 39.000 0.073 0.000 0.984 48 F HN -0.425 7.995 8.300 0.200 0.000 0.472 49 M N -2.367 117.353 119.600 0.201 0.000 2.159 49 M HA -0.415 4.139 4.480 0.122 0.000 0.263 49 M C 2.425 178.692 176.300 -0.056 0.000 1.063 49 M CA 1.907 57.266 55.300 0.097 0.000 1.110 49 M CB -1.333 31.343 32.600 0.127 0.000 1.374 49 M HN -0.064 8.376 8.290 0.250 0.000 0.411 50 R N -2.054 118.400 120.500 -0.076 0.000 2.127 50 R HA -0.314 3.975 4.340 -0.085 0.000 0.238 50 R C 1.551 177.728 176.300 -0.206 0.000 1.134 50 R CA 2.874 58.907 56.100 -0.112 0.000 0.975 50 R CB -0.057 30.188 30.300 -0.092 0.000 0.865 50 R HN -0.468 7.763 8.270 -0.046 0.011 0.447 51 R N -4.153 116.138 120.500 -0.349 0.000 2.080 51 R HA -0.104 3.950 4.340 -0.477 0.000 0.222 51 R C 1.675 177.566 176.300 -0.681 0.000 1.107 51 R CA 2.742 58.465 56.100 -0.629 0.000 0.980 51 R CB 0.564 30.261 30.300 -1.005 0.000 0.879 51 R HN -0.728 7.238 8.270 -0.319 0.112 0.439 52 Y N -5.857 114.206 120.300 -0.395 0.000 2.527 52 Y HA 0.196 4.591 4.550 -0.258 0.000 0.247 52 Y C 0.538 176.325 175.900 -0.188 0.000 1.138 52 Y CA -0.265 57.608 58.100 -0.379 0.000 1.228 52 Y CB 0.257 38.254 38.460 -0.772 0.000 1.252 52 Y HN -0.275 7.752 8.280 -0.421 0.000 0.531 53 Q N 2.315 122.110 119.800 -0.008 0.000 2.152 53 Q HA -0.410 3.993 4.340 0.106 0.000 0.206 53 Q C 2.084 178.115 176.000 0.051 0.000 0.985 53 Q CA 3.093 58.927 55.803 0.052 0.000 0.863 53 Q CB -1.302 27.453 28.738 0.027 0.000 0.904 53 Q HN -0.417 7.811 8.270 -0.069 0.000 0.422 54 S N -0.053 115.660 115.700 0.023 0.000 2.370 54 S HA -0.377 4.108 4.470 0.025 0.000 0.226 54 S C 1.832 176.459 174.600 0.046 0.000 1.033 54 S CA 3.459 61.675 58.200 0.026 0.000 1.011 54 S CB -0.768 62.437 63.200 0.008 0.000 0.852 54 S HN 0.267 8.558 8.310 0.000 0.019 0.457 55 R N 1.092 121.631 120.500 0.065 0.000 2.090 55 R HA -0.158 4.218 4.340 0.061 0.000 0.228 55 R C 2.441 178.792 176.300 0.085 0.000 1.110 55 R CA 2.211 58.357 56.100 0.077 0.000 0.973 55 R CB -0.771 29.588 30.300 0.100 0.000 0.869 55 R HN -0.689 7.612 8.270 0.069 0.011 0.440 56 V N 0.466 120.447 119.914 0.112 0.000 2.295 56 V HA -0.444 3.743 4.120 0.112 0.000 0.246 56 V C 1.847 177.990 176.094 0.080 0.000 1.049 56 V CA 4.263 66.634 62.300 0.118 0.000 1.024 56 V CB -0.567 31.367 31.823 0.185 0.000 0.648 56 V HN -0.714 7.551 8.190 0.124 0.000 0.447 57 I N -0.788 119.824 120.570 0.070 0.000 2.179 57 I HA -0.636 3.564 4.170 0.050 0.000 0.242 57 I C 1.629 177.771 176.117 0.041 0.000 1.088 57 I CA 4.532 65.863 61.300 0.051 0.000 1.357 57 I CB -0.523 37.502 38.000 0.042 0.000 1.051 57 I HN -0.093 8.162 8.210 0.075 0.000 0.409 58 Q N 0.517 120.341 119.800 0.040 0.000 2.077 58 Q HA -0.474 3.883 4.340 0.028 0.000 0.206 58 Q C 2.671 178.691 176.000 0.034 0.000 0.989 58 Q CA 3.570 59.393 55.803 0.034 0.000 0.853 58 Q CB -0.310 28.449 28.738 0.034 0.000 0.907 58 Q HN -0.279 8.018 8.270 0.044 0.000 0.418 59 G N -1.333 107.492 108.800 0.041 0.000 2.402 59 G HA2 -0.297 3.762 3.960 0.034 0.000 0.216 59 G HA3 -0.297 3.689 3.960 0.042 0.000 0.216 59 G C 1.189 176.108 174.900 0.031 0.000 1.162 59 G CA 1.756 46.879 45.100 0.037 0.000 0.777 59 G HN -0.331 7.978 8.290 0.048 0.009 0.539 60 L N 1.632 122.875 121.223 0.033 0.000 2.046 60 L HA -0.378 3.976 4.340 0.024 0.000 0.208 60 L C 3.024 179.908 176.870 0.022 0.000 1.077 60 L CA 2.936 57.792 54.840 0.027 0.000 0.747 60 L CB -0.134 41.943 42.059 0.030 0.000 0.896 60 L HN -0.394 7.860 8.230 0.040 0.000 0.432 61 V N -1.909 118.019 119.914 0.023 0.000 2.490 61 V HA -0.352 3.937 4.120 0.017 -0.158 0.250 61 V C 1.039 177.143 176.094 0.017 0.000 1.061 61 V CA 3.324 65.636 62.300 0.019 0.000 1.064 61 V CB 0.085 31.919 31.823 0.019 0.000 0.670 61 V HN -0.266 7.940 8.190 0.027 0.000 0.461 62 A N -4.373 118.459 122.820 0.019 0.000 2.206 62 A HA 0.015 4.344 4.320 0.015 0.000 0.211 62 A C 0.412 178.005 177.584 0.015 0.000 1.158 62 A CA 0.183 52.230 52.037 0.017 0.000 0.761 62 A CB 0.274 19.285 19.000 0.019 0.000 0.801 62 A HN -0.575 7.481 8.150 0.022 0.108 0.473 63 G N -1.090 107.719 108.800 0.015 0.000 2.198 63 G HA2 -0.390 3.577 3.960 0.012 0.000 0.260 63 G HA3 -0.390 3.576 3.960 0.011 0.000 0.260 63 G C 0.071 174.979 174.900 0.013 0.000 1.025 63 G CA 0.470 45.578 45.100 0.013 0.000 0.769 63 G HN -0.503 7.611 8.290 0.016 0.186 0.507 64 E N -0.410 119.800 120.200 0.016 0.000 2.390 64 E HA 0.022 4.493 4.350 0.017 -0.111 0.261 64 E C 0.786 177.395 176.600 0.014 0.000 1.076 64 E CA 0.049 56.460 56.400 0.018 0.000 0.905 64 E CB 1.099 30.814 29.700 0.024 0.000 0.984 64 E HN -0.660 7.678 8.360 0.018 0.033 0.427 65 T N -0.516 114.046 114.554 0.014 0.000 2.813 65 T HA 0.003 4.356 4.350 0.004 0.000 0.297 65 T C 0.874 175.578 174.700 0.006 0.000 1.036 65 T CA -0.810 61.295 62.100 0.008 0.000 1.044 65 T CB 1.334 70.208 68.868 0.011 0.000 0.993 65 T HN -0.020 8.517 8.240 0.016 -0.287 0.535 66 A N 1.476 124.291 122.820 -0.009 0.000 1.917 66 A HA -0.436 3.870 4.320 -0.024 0.000 0.219 66 A C 2.453 180.026 177.584 -0.018 0.000 1.182 66 A CA 3.687 55.707 52.037 -0.029 0.000 0.633 66 A CB -0.815 18.147 19.000 -0.062 0.000 0.819 66 A HN 0.937 9.080 8.150 -0.012 0.000 0.448 67 Q N -2.904 116.901 119.800 0.009 0.000 2.124 67 Q HA -0.356 4.038 4.340 0.089 0.000 0.202 67 Q C 2.476 178.526 176.000 0.084 0.000 0.977 67 Q CA 3.473 59.318 55.803 0.069 0.000 0.850 67 Q CB -0.549 28.238 28.738 0.082 0.000 0.901 67 Q HN 0.247 8.521 8.270 0.006 0.000 0.429 68 Q N -1.135 118.697 119.800 0.054 0.000 2.050 68 Q HA -0.369 4.004 4.340 0.055 0.000 0.202 68 Q C 2.841 178.874 176.000 0.054 0.000 0.980 68 Q CA 3.087 58.920 55.803 0.050 0.000 0.840 68 Q CB 0.133 28.892 28.738 0.034 0.000 0.898 68 Q HN -0.768 7.526 8.270 0.040 0.000 0.424 69 I N 0.011 120.608 120.570 0.045 0.000 2.208 69 I HA -0.293 4.056 4.170 0.051 -0.148 0.245 69 I C 1.424 177.582 176.117 0.068 0.000 1.097 69 I CA 3.275 64.605 61.300 0.050 0.000 1.363 69 I CB 0.244 38.268 38.000 0.040 0.000 1.051 69 I HN -0.247 7.984 8.210 0.035 0.000 0.413 70 c N -4.518 114.127 118.600 0.076 0.000 2.697 70 c HA 0.142 4.769 4.570 0.094 0.000 0.267 70 c C 1.291 175.524 174.090 0.238 0.000 1.278 70 c CA -0.958 55.441 56.329 0.118 0.000 1.708 70 c CB -2.256 40.239 42.510 -0.024 0.000 1.860 70 c HN -0.279 7.967 8.230 0.064 0.022 0.589 71 E N 2.491 122.792 120.200 0.168 0.000 2.118 71 E HA -0.355 4.091 4.350 0.159 0.000 0.195 71 E C 1.706 178.346 176.600 0.067 0.000 0.992 71 E CA 3.468 59.943 56.400 0.125 0.000 0.804 71 E CB -0.390 29.355 29.700 0.075 0.000 0.741 71 E HN -0.558 7.805 8.360 0.126 0.073 0.458 72 D N -1.601 118.839 120.400 0.065 0.000 2.309 72 D HA -0.144 4.513 4.640 0.029 0.000 0.212 72 D C 1.389 177.710 176.300 0.034 0.000 0.968 72 D CA 2.228 56.253 54.000 0.043 0.000 0.882 72 D CB -0.251 40.581 40.800 0.054 0.000 0.918 72 D HN 0.227 8.641 8.370 0.074 0.000 0.503 73 L N -3.733 117.525 121.223 0.059 0.000 2.567 73 L HA 0.065 4.428 4.340 0.038 0.000 0.225 73 L C 0.122 176.972 176.870 -0.034 0.000 1.119 73 L CA -0.241 54.636 54.840 0.062 0.000 0.871 73 L CB -0.056 42.070 42.059 0.112 0.000 1.036 73 L HN -0.650 7.593 8.230 0.101 0.048 0.459 74 R N 0.000 120.373 120.500 -0.212 0.000 0.000 74 R HA 0.000 3.539 4.340 -1.335 0.000 0.000 74 R CA 0.000 55.675 56.100 -0.709 0.000 0.000 74 R CB 0.000 29.887 30.300 -0.688 0.000 0.000 74 R HN 0.000 8.037 8.270 -0.100 0.173 0.000