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 2kl0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVTINGEQR EVQSASVAAL MTELDCTGGH FAVALNYDVV PRGKWDETPV DATA SEQUENCE TAGDEIEILT PRQGGLEHHH HHH 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 4.472 4.480 -0.013 0.000 0.000 1 M C 0.000 176.290 176.300 -0.017 0.000 0.000 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.000 1 M CB 0.000 32.593 32.600 -0.011 0.000 0.000 2 L N 2.067 123.280 121.223 -0.016 0.000 2.375 2 L HA 0.083 4.410 4.340 -0.022 0.000 0.271 2 L C -1.191 175.664 176.870 -0.024 0.000 1.107 2 L CA -0.376 54.452 54.840 -0.020 0.000 0.806 2 L CB 1.090 43.139 42.059 -0.017 0.000 1.146 2 L HN -0.398 7.823 8.230 -0.014 0.000 0.447 3 V N -4.140 115.755 119.914 -0.031 0.000 2.628 3 V HA 0.443 4.541 4.120 -0.037 0.000 0.306 3 V C -0.675 175.393 176.094 -0.042 0.000 1.045 3 V CA -2.692 59.584 62.300 -0.040 0.000 0.905 3 V CB 1.913 33.707 31.823 -0.048 0.000 0.997 3 V HN 0.744 8.915 8.190 -0.031 0.000 0.436 4 T N 7.780 122.306 114.554 -0.047 0.000 2.739 4 T HA 0.079 4.537 4.350 -0.037 -0.131 0.298 4 T C -1.186 173.477 174.700 -0.062 0.000 0.929 4 T CA 1.192 63.265 62.100 -0.046 0.000 1.014 4 T CB -0.731 68.112 68.868 -0.042 0.000 0.914 4 T HN 0.194 8.405 8.240 -0.048 0.000 0.509 5 I N 8.048 128.585 120.570 -0.055 0.000 2.330 5 I HA 0.356 4.709 4.170 -0.080 -0.230 0.289 5 I C -0.038 176.048 176.117 -0.051 0.000 1.001 5 I CA -0.860 60.402 61.300 -0.064 0.000 1.193 5 I CB 1.222 39.184 38.000 -0.064 0.000 1.345 5 I HN 1.051 9.130 8.210 -0.045 0.103 0.461 6 N N 9.075 127.743 118.700 -0.053 0.000 2.721 6 N HA -0.365 4.356 4.740 -0.033 0.000 0.249 6 N C -0.148 175.350 175.510 -0.021 0.000 1.072 6 N CA 1.172 54.203 53.050 -0.033 0.000 0.710 6 N CB -2.041 36.433 38.487 -0.023 0.000 0.993 6 N HN 0.947 9.285 8.380 -0.070 0.000 0.547 7 G N -5.787 102.998 108.800 -0.025 0.000 2.148 7 G HA2 -0.498 3.456 3.960 -0.010 0.000 0.254 7 G HA3 -0.498 3.461 3.960 -0.002 0.000 0.254 7 G C -1.341 173.552 174.900 -0.012 0.000 0.981 7 G CA 0.174 45.267 45.100 -0.011 0.000 0.670 7 G HN 0.513 8.762 8.290 -0.040 0.016 0.528 8 E N 0.264 120.452 120.200 -0.020 0.000 2.224 8 E HA 0.203 4.545 4.350 -0.013 0.000 0.265 8 E C -1.184 175.402 176.600 -0.023 0.000 0.878 8 E CA -1.603 54.786 56.400 -0.018 0.000 0.759 8 E CB 2.386 32.075 29.700 -0.018 0.000 1.164 8 E HN -0.081 8.068 8.360 -0.027 0.195 0.414 9 Q N 4.414 124.202 119.800 -0.019 0.000 2.304 9 Q HA 0.055 4.562 4.340 -0.025 -0.182 0.260 9 Q C -0.088 175.898 176.000 -0.023 0.000 0.965 9 Q CA 1.129 56.919 55.803 -0.021 0.000 0.898 9 Q CB 1.076 29.805 28.738 -0.016 0.000 1.196 9 Q HN 0.453 8.714 8.270 -0.015 0.000 0.402 10 R N 4.478 124.962 120.500 -0.028 0.000 2.668 10 R HA 0.248 4.574 4.340 -0.024 0.000 0.272 10 R C -2.535 173.747 176.300 -0.030 0.000 1.019 10 R CA -1.237 54.846 56.100 -0.029 0.000 0.894 10 R CB 3.963 34.242 30.300 -0.034 0.000 1.228 10 R HN 0.662 8.913 8.270 -0.031 0.000 0.460 11 E N 5.639 125.823 120.200 -0.026 0.000 2.156 11 E HA 0.164 4.498 4.350 -0.026 0.000 0.279 11 E C -1.295 175.288 176.600 -0.028 0.000 0.965 11 E CA -1.060 55.325 56.400 -0.025 0.000 0.789 11 E CB 1.171 30.859 29.700 -0.020 0.000 1.098 11 E HN 0.273 8.619 8.360 -0.024 0.000 0.397 12 V N 1.674 121.570 119.914 -0.031 0.000 3.040 12 V HA 0.369 4.470 4.120 -0.031 0.000 0.312 12 V C -0.791 175.287 176.094 -0.028 0.000 1.115 12 V CA -2.567 59.714 62.300 -0.033 0.000 0.998 12 V CB 2.770 34.568 31.823 -0.042 0.000 1.042 12 V HN 0.201 8.373 8.190 -0.031 0.000 0.433 13 Q N 0.391 120.176 119.800 -0.026 0.000 2.247 13 Q HA 0.187 4.516 4.340 -0.020 0.000 0.211 13 Q C 0.231 176.217 176.000 -0.022 0.000 0.861 13 Q CA 0.045 55.835 55.803 -0.021 0.000 0.949 13 Q CB 0.595 29.322 28.738 -0.018 0.000 1.115 13 Q HN 0.564 8.818 8.270 -0.028 0.000 0.507 14 S N 0.485 116.168 115.700 -0.028 0.000 2.560 14 S HA -0.179 4.278 4.470 -0.022 0.000 0.284 14 S C -0.262 174.323 174.600 -0.026 0.000 1.327 14 S CA 0.676 58.860 58.200 -0.028 0.000 1.055 14 S CB 0.648 63.825 63.200 -0.039 0.000 0.868 14 S HN -0.327 7.911 8.310 -0.032 0.053 0.506 15 A N 2.064 124.873 122.820 -0.018 0.000 2.348 15 A HA 0.123 4.432 4.320 -0.018 0.000 0.224 15 A C -1.057 176.519 177.584 -0.014 0.000 1.227 15 A CA 0.186 52.214 52.037 -0.015 0.000 0.885 15 A CB 0.684 19.680 19.000 -0.007 0.000 0.933 15 A HN 0.384 8.525 8.150 -0.014 0.000 0.506 16 S N -4.681 111.009 115.700 -0.018 0.000 2.596 16 S HA 0.285 4.858 4.470 -0.014 -0.112 0.270 16 S C 0.126 174.702 174.600 -0.040 0.000 1.155 16 S CA -1.002 57.190 58.200 -0.013 0.000 0.827 16 S CB 2.643 65.852 63.200 0.015 0.000 1.130 16 S HN -0.844 7.388 8.310 -0.023 0.065 0.467 17 V N 2.026 121.904 119.914 -0.059 0.000 2.358 17 V HA -0.458 3.551 4.120 -0.185 0.000 0.246 17 V C 0.990 177.017 176.094 -0.112 0.000 1.047 17 V CA 5.095 67.298 62.300 -0.161 0.000 1.035 17 V CB -0.333 31.313 31.823 -0.295 0.000 0.658 17 V HN -0.003 8.168 8.190 -0.031 0.000 0.452 18 A N -0.712 122.131 122.820 0.038 0.000 1.883 18 A HA -0.372 4.076 4.320 0.214 0.000 0.217 18 A C 1.394 179.005 177.584 0.046 0.000 1.186 18 A CA 3.068 55.183 52.037 0.130 0.000 0.624 18 A CB -1.027 18.081 19.000 0.181 0.000 0.822 18 A HN -0.543 7.656 8.150 0.081 0.000 0.444 19 A N -1.533 121.298 122.820 0.018 0.000 1.930 19 A HA -0.280 4.045 4.320 0.009 0.000 0.217 19 A C 1.644 179.211 177.584 -0.028 0.000 1.175 19 A CA 2.651 54.688 52.037 -0.001 0.000 0.627 19 A CB -0.558 18.441 19.000 -0.003 0.000 0.815 19 A HN -0.502 7.661 8.150 0.021 0.000 0.443 20 L N -0.152 121.039 121.223 -0.054 0.000 2.046 20 L HA -0.214 4.088 4.340 -0.064 0.000 0.208 20 L C 1.964 178.779 176.870 -0.092 0.000 1.077 20 L CA 2.569 57.362 54.840 -0.079 0.000 0.747 20 L CB -0.220 41.774 42.059 -0.107 0.000 0.896 20 L HN -0.073 8.049 8.230 -0.056 0.075 0.432 21 M N -2.535 116.999 119.600 -0.109 0.000 2.175 21 M HA -0.439 3.954 4.480 -0.144 0.000 0.264 21 M C 2.267 178.530 176.300 -0.063 0.000 1.063 21 M CA 4.323 59.555 55.300 -0.113 0.000 1.119 21 M CB -0.230 32.298 32.600 -0.119 0.000 1.377 21 M HN 0.287 8.508 8.290 -0.116 0.000 0.415 22 T N 1.128 115.665 114.554 -0.028 0.000 2.746 22 T HA -0.332 4.013 4.350 -0.009 0.000 0.267 22 T C 2.538 177.219 174.700 -0.031 0.000 1.039 22 T CA 5.086 67.177 62.100 -0.015 0.000 1.142 22 T CB -0.647 68.223 68.868 0.002 0.000 0.866 22 T HN -0.288 7.856 8.240 -0.018 0.084 0.444 23 E N 1.958 122.136 120.200 -0.037 0.000 2.153 23 E HA -0.188 4.144 4.350 -0.030 0.000 0.194 23 E C 1.577 178.147 176.600 -0.050 0.000 0.988 23 E CA 2.591 58.967 56.400 -0.039 0.000 0.811 23 E CB -0.264 29.413 29.700 -0.039 0.000 0.746 23 E HN -0.407 7.930 8.360 -0.038 0.000 0.466 24 L N -3.875 117.307 121.223 -0.067 0.000 2.591 24 L HA 0.019 4.317 4.340 -0.071 0.000 0.228 24 L C -1.072 175.742 176.870 -0.092 0.000 1.133 24 L CA -0.230 54.561 54.840 -0.083 0.000 0.880 24 L CB 0.214 42.210 42.059 -0.106 0.000 1.033 24 L HN -0.647 7.431 8.230 -0.072 0.108 0.450 25 D N -4.826 115.529 120.400 -0.076 0.000 2.882 25 D HA -0.322 4.286 4.640 -0.053 0.000 0.229 25 D C -0.037 176.191 176.300 -0.120 0.000 1.167 25 D CA 1.660 55.616 54.000 -0.074 0.000 0.759 25 D CB -2.400 38.363 40.800 -0.061 0.000 1.088 25 D HN -0.279 7.831 8.370 -0.062 0.223 0.425 26 C N -1.729 117.478 119.300 -0.155 0.000 2.450 26 C HA -0.321 3.914 4.460 -0.375 0.000 0.279 26 C C -0.455 174.414 174.990 -0.202 0.000 1.335 26 C CA 2.090 60.944 59.018 -0.273 0.000 1.749 26 C CB 0.582 28.151 27.740 -0.285 0.000 1.963 26 C HN 0.069 8.191 8.230 -0.128 0.031 0.501 27 T N -1.938 112.576 114.554 -0.067 0.000 0.541 27 T HA -0.269 4.117 4.350 0.061 0.000 0.774 27 T C -0.110 174.656 174.700 0.110 0.000 0.992 27 T CA 0.875 62.991 62.100 0.027 0.000 4.077 27 T CB -0.584 68.290 68.868 0.010 0.000 2.303 27 T HN -0.725 7.465 8.240 -0.058 0.015 0.398 28 G N -0.427 108.462 108.800 0.148 0.000 2.961 28 G HA2 -0.119 4.031 3.960 0.316 0.000 0.150 28 G HA3 -0.119 3.919 3.960 0.129 0.000 0.150 28 G C -0.462 174.592 174.900 0.257 0.000 1.864 28 G CA -0.115 45.108 45.100 0.205 0.000 0.992 28 G HN 0.194 8.548 8.290 0.107 0.000 0.458 29 G N -1.793 107.142 108.800 0.224 0.000 2.698 29 G HA2 -0.177 3.927 3.960 0.238 0.000 0.225 29 G HA3 -0.177 4.046 3.960 0.437 0.000 0.225 29 G C -0.015 175.037 174.900 0.254 0.000 1.345 29 G CA -0.327 44.955 45.100 0.303 0.000 0.871 29 G HN -0.405 7.976 8.290 0.150 0.000 0.540 30 H N -2.560 116.553 119.070 0.071 0.000 2.832 30 H HA 0.020 4.560 4.556 -0.026 0.000 0.297 30 H C -1.315 173.872 175.328 -0.236 0.000 1.103 30 H CA -1.041 54.946 56.048 -0.101 0.000 1.201 30 H CB -1.528 28.116 29.762 -0.196 0.000 1.291 30 H HN 0.227 8.793 8.280 0.478 0.000 0.614 31 F N -0.215 119.605 119.950 -0.216 0.000 2.425 31 F HA 0.329 4.826 4.527 -0.257 -0.125 0.331 31 F C -1.109 174.731 175.800 0.067 0.000 1.085 31 F CA -0.574 57.327 58.000 -0.165 0.000 1.028 31 F CB 2.545 41.457 39.000 -0.147 0.000 1.177 31 F HN -0.450 7.813 8.300 0.198 0.156 0.487 32 A N 0.451 123.401 122.820 0.217 0.000 2.485 32 A HA 0.509 5.095 4.320 0.444 0.000 0.292 32 A C -2.419 175.227 177.584 0.103 0.000 1.147 32 A CA -1.656 50.528 52.037 0.245 0.000 0.750 32 A CB 3.709 22.810 19.000 0.168 0.000 1.331 32 A HN 0.569 8.811 8.150 0.153 0.000 0.419 33 V N -6.345 113.601 119.914 0.053 0.000 3.074 33 V HA 0.907 5.085 4.120 -0.116 -0.128 0.314 33 V C -2.259 173.806 176.094 -0.048 0.000 1.117 33 V CA -3.126 59.100 62.300 -0.123 0.000 1.014 33 V CB 3.931 35.494 31.823 -0.434 0.000 1.057 33 V HN 0.370 8.684 8.190 0.205 0.000 0.438 34 A N 0.581 123.350 122.820 -0.085 0.000 2.398 34 A HA 0.750 5.247 4.320 -0.015 -0.186 0.301 34 A C -2.688 174.831 177.584 -0.109 0.000 1.041 34 A CA -1.407 50.594 52.037 -0.060 0.000 0.711 34 A CB 3.482 22.451 19.000 -0.051 0.000 1.240 34 A HN 0.168 8.244 8.150 -0.123 0.000 0.420 35 L N 3.012 124.186 121.223 -0.081 0.000 2.381 35 L HA 0.616 5.028 4.340 -0.140 -0.156 0.274 35 L C -0.451 176.369 176.870 -0.083 0.000 0.988 35 L CA -1.750 53.031 54.840 -0.099 0.000 0.824 35 L CB 3.195 45.218 42.059 -0.060 0.000 1.263 35 L HN 0.421 8.535 8.230 -0.035 0.094 0.410 36 N N 7.341 125.956 118.700 -0.140 0.000 2.727 36 N HA -0.409 4.282 4.740 -0.082 0.000 0.249 36 N C -1.126 174.430 175.510 0.076 0.000 1.048 36 N CA 1.030 54.053 53.050 -0.046 0.000 0.714 36 N CB -1.004 37.507 38.487 0.041 0.000 0.959 36 N HN 0.625 8.891 8.380 -0.191 0.000 0.544 37 Y N -8.974 111.328 120.300 0.004 0.000 3.125 37 Y HA -0.442 4.113 4.550 0.008 0.000 0.200 37 Y C -1.365 174.544 175.900 0.015 0.000 1.373 37 Y CA 1.448 59.553 58.100 0.008 0.000 1.180 37 Y CB -1.895 36.569 38.460 0.008 0.000 1.381 37 Y HN 0.092 8.036 8.280 -0.556 0.003 0.501 38 D N -1.222 119.229 120.400 0.085 0.000 2.966 38 D HA 0.120 4.815 4.640 0.093 0.000 0.222 38 D C -1.430 174.905 176.300 0.058 0.000 1.292 38 D CA -0.671 53.376 54.000 0.079 0.000 0.907 38 D CB 2.467 43.312 40.800 0.074 0.000 1.621 38 D HN -0.613 7.765 8.370 0.013 0.000 0.557 39 V N 5.285 125.242 119.914 0.072 0.000 2.585 39 V HA 0.109 4.465 4.120 0.075 -0.191 0.296 39 V C -0.500 175.663 176.094 0.115 0.000 1.035 39 V CA 0.839 63.191 62.300 0.087 0.000 1.084 39 V CB 0.664 32.542 31.823 0.092 0.000 0.953 39 V HN 0.199 8.434 8.190 0.075 0.000 0.483 40 V N 7.748 127.761 119.914 0.165 0.000 2.435 40 V HA 0.384 4.609 4.120 0.174 0.000 0.290 40 V C -1.761 174.582 176.094 0.415 0.000 1.030 40 V CA -3.038 59.407 62.300 0.243 0.000 0.881 40 V CB 1.388 33.343 31.823 0.220 0.000 0.983 40 V HN 0.042 8.324 8.190 0.153 0.000 0.445 41 P HA 0.256 4.712 4.420 0.060 0.000 0.274 41 P C -0.252 176.858 177.300 -0.316 0.000 1.237 41 P CA -0.849 62.279 63.100 0.047 0.000 0.793 41 P CB 0.994 32.686 31.700 -0.013 0.000 0.977 42 R N 0.416 120.425 120.500 -0.819 0.000 2.193 42 R HA -0.292 2.022 4.340 -3.377 0.000 0.229 42 R C 2.441 178.346 176.300 -0.658 0.000 1.110 42 R CA 2.925 58.094 56.100 -1.552 0.000 0.988 42 R CB -0.439 29.152 30.300 -1.181 0.000 0.871 42 R HN 0.457 8.400 8.270 -0.546 0.000 0.458 43 G N -1.880 106.717 108.800 -0.339 0.000 2.776 43 G HA2 -0.128 3.742 3.960 -0.150 0.000 0.209 43 G HA3 -0.128 3.763 3.960 -0.115 0.000 0.209 43 G C -0.341 174.526 174.900 -0.055 0.000 1.145 43 G CA 0.488 45.495 45.100 -0.154 0.000 0.791 43 G HN 0.324 8.388 8.290 -0.311 0.039 0.530 44 K N -2.370 118.028 120.400 -0.003 0.000 2.477 44 K HA 0.374 4.741 4.320 0.079 0.000 0.208 44 K C -0.766 175.999 176.600 0.275 0.000 1.117 44 K CA -0.971 55.389 56.287 0.120 0.000 1.039 44 K CB 0.897 33.472 32.500 0.126 0.000 0.937 44 K HN -0.299 7.699 8.250 -0.086 0.200 0.570 45 W N -0.180 121.121 121.300 0.000 0.000 2.355 45 W HA -0.272 4.385 4.660 -0.004 0.000 0.309 45 W C 1.987 178.503 176.519 -0.005 0.000 1.206 45 W CA 2.293 59.637 57.345 -0.003 0.000 1.284 45 W CB -0.377 29.081 29.460 -0.003 0.000 1.145 45 W HN -0.638 7.538 8.180 0.189 0.117 0.502 46 D N -2.979 117.562 120.400 0.236 0.000 2.269 46 D HA -0.114 4.598 4.640 0.120 0.000 0.208 46 D C 0.389 176.742 176.300 0.087 0.000 0.963 46 D CA 2.386 56.462 54.000 0.127 0.000 0.864 46 D CB -0.217 40.634 40.800 0.086 0.000 0.936 46 D HN 0.041 8.545 8.370 0.222 0.000 0.505 47 E N -3.151 117.104 120.200 0.092 0.000 2.474 47 E HA 0.130 4.508 4.350 0.047 0.000 0.195 47 E C -0.685 175.953 176.600 0.062 0.000 1.039 47 E CA 0.505 56.943 56.400 0.062 0.000 0.881 47 E CB 0.479 30.210 29.700 0.052 0.000 0.970 47 E HN 0.087 8.369 8.360 0.119 0.149 0.486 48 T N 3.339 117.941 114.554 0.081 0.000 2.832 48 T HA 0.405 4.782 4.350 0.045 0.000 0.313 48 T C -2.369 172.345 174.700 0.023 0.000 1.035 48 T CA -2.364 59.769 62.100 0.055 0.000 0.950 48 T CB 0.050 68.961 68.868 0.072 0.000 0.984 48 T HN -0.507 7.611 8.240 0.112 0.190 0.486 49 P HA 0.275 4.837 4.420 -0.001 -0.143 0.276 49 P C -1.178 176.112 177.300 -0.017 0.000 1.261 49 P CA -1.277 61.822 63.100 -0.001 0.000 0.800 49 P CB 1.064 32.766 31.700 0.003 0.000 1.066 50 V N 0.286 120.185 119.914 -0.025 0.000 2.459 50 V HA 0.138 4.233 4.120 -0.042 0.000 0.295 50 V C -0.069 176.008 176.094 -0.028 0.000 1.029 50 V CA -0.962 61.316 62.300 -0.037 0.000 0.874 50 V CB 1.778 33.571 31.823 -0.050 0.000 0.985 50 V HN -0.211 7.966 8.190 -0.021 0.000 0.438 51 T N 8.503 123.041 114.554 -0.028 0.000 2.779 51 T HA 0.211 4.550 4.350 -0.017 0.000 0.280 51 T C -1.330 173.356 174.700 -0.024 0.000 0.987 51 T CA -0.955 61.133 62.100 -0.020 0.000 0.966 51 T CB 1.712 70.572 68.868 -0.014 0.000 0.933 51 T HN -0.158 8.219 8.240 -0.033 -0.156 0.442 52 A N 6.532 129.340 122.820 -0.021 0.000 2.524 52 A HA -0.295 4.009 4.320 -0.027 0.000 0.271 52 A C -0.158 177.415 177.584 -0.019 0.000 1.097 52 A CA 1.785 53.809 52.037 -0.021 0.000 0.791 52 A CB -1.006 17.983 19.000 -0.017 0.000 1.028 52 A HN 0.759 8.899 8.150 -0.018 0.000 0.518 53 G N 4.062 112.848 108.800 -0.023 0.000 2.551 53 G HA2 -0.189 3.760 3.960 -0.017 0.000 0.186 53 G HA3 -0.189 3.763 3.960 -0.012 0.000 0.186 53 G C -0.617 174.268 174.900 -0.024 0.000 1.002 53 G CA -0.440 44.649 45.100 -0.018 0.000 0.723 53 G HN 0.078 8.351 8.290 -0.030 0.000 0.481 54 D N 2.991 123.371 120.400 -0.034 0.000 2.372 54 D HA 0.056 4.674 4.640 -0.037 0.000 0.243 54 D C -0.817 175.439 176.300 -0.074 0.000 1.121 54 D CA 0.588 54.560 54.000 -0.047 0.000 0.898 54 D CB 0.839 41.609 40.800 -0.050 0.000 1.202 54 D HN -0.130 8.221 8.370 -0.033 0.000 0.428 55 E N 0.388 120.523 120.200 -0.108 0.000 2.167 55 E HA 0.105 4.384 4.350 -0.119 0.000 0.284 55 E C -0.517 175.966 176.600 -0.194 0.000 1.016 55 E CA -0.108 56.196 56.400 -0.160 0.000 0.817 55 E CB 0.610 30.164 29.700 -0.243 0.000 1.080 55 E HN 0.150 8.448 8.360 -0.104 0.000 0.397 56 I N 5.912 126.388 120.570 -0.156 0.000 2.433 56 I HA 0.691 4.975 4.170 -0.171 -0.216 0.292 56 I C -1.323 174.709 176.117 -0.142 0.000 1.001 56 I CA -1.293 59.914 61.300 -0.155 0.000 1.119 56 I CB 3.119 41.037 38.000 -0.137 0.000 1.289 56 I HN 0.271 8.404 8.210 -0.129 0.000 0.438 57 E N 5.631 125.748 120.200 -0.139 0.000 2.272 57 E HA 0.656 5.105 4.350 -0.083 -0.149 0.269 57 E C -1.373 175.181 176.600 -0.076 0.000 0.877 57 E CA -1.638 54.704 56.400 -0.097 0.000 0.755 57 E CB 4.367 34.012 29.700 -0.090 0.000 1.192 57 E HN 0.030 8.301 8.360 -0.149 0.000 0.422 58 I N 3.253 123.794 120.570 -0.048 0.000 2.336 58 I HA 0.178 4.477 4.170 -0.036 -0.151 0.292 58 I C -0.624 175.513 176.117 0.035 0.000 0.991 58 I CA -0.630 60.660 61.300 -0.016 0.000 1.227 58 I CB 1.248 39.239 38.000 -0.015 0.000 1.366 58 I HN 0.669 9.280 8.210 -0.042 -0.427 0.466 59 L N 7.489 128.741 121.223 0.048 0.000 2.317 59 L HA 0.407 4.769 4.340 0.038 0.000 0.281 59 L C -0.889 175.989 176.870 0.013 0.000 1.024 59 L CA -1.075 53.789 54.840 0.040 0.000 0.810 59 L CB 2.238 44.318 42.059 0.034 0.000 1.240 59 L HN 0.098 8.251 8.230 0.046 0.104 0.427 60 T N 2.889 117.425 114.554 -0.030 0.000 3.327 60 T HA 0.528 4.579 4.350 -0.499 0.000 0.373 60 T C -1.945 172.716 174.700 -0.065 0.000 1.589 60 T CA -4.274 57.688 62.100 -0.230 0.000 1.497 60 T CB 0.624 69.368 68.868 -0.207 0.000 1.032 60 T HN 0.289 8.535 8.240 0.009 0.000 0.640 61 P HA 0.118 4.550 4.420 0.020 0.000 0.278 61 P C -1.320 176.010 177.300 0.049 0.000 1.238 61 P CA -0.652 62.467 63.100 0.032 0.000 0.794 61 P CB 0.883 32.601 31.700 0.029 0.000 0.955 62 R N 1.895 122.390 120.500 -0.009 0.000 2.254 62 R HA 0.065 4.299 4.340 -0.177 0.000 0.318 62 R C -0.739 175.523 176.300 -0.065 0.000 1.031 62 R CA 0.067 56.118 56.100 -0.080 0.000 0.905 62 R CB 0.519 30.782 30.300 -0.062 0.000 1.050 62 R HN 0.193 8.462 8.270 -0.001 0.000 0.456 63 Q N 4.550 124.288 119.800 -0.104 0.000 2.271 63 Q HA 0.199 4.536 4.340 -0.004 0.000 0.258 63 Q C -0.112 175.874 176.000 -0.024 0.000 0.936 63 Q CA -0.145 55.636 55.803 -0.036 0.000 0.909 63 Q CB 1.231 29.951 28.738 -0.031 0.000 1.253 63 Q HN 0.283 8.432 8.270 -0.201 0.000 0.440 64 G N 3.313 112.115 108.800 0.002 0.000 4.973 64 G HA2 0.067 4.026 3.960 -0.002 0.000 0.211 64 G HA3 0.067 4.008 3.960 -0.031 0.000 0.211 64 G C -0.966 173.900 174.900 -0.058 0.000 0.784 64 G CA 0.430 45.520 45.100 -0.017 0.000 0.657 64 G HN 0.272 8.568 8.290 0.011 0.000 0.480 65 G N 0.496 109.236 108.800 -0.101 0.000 2.338 65 G HA2 0.172 4.008 3.960 -0.206 0.000 0.295 65 G HA3 0.172 3.830 3.960 -0.502 0.000 0.295 65 G C -1.321 173.297 174.900 -0.471 0.000 1.132 65 G CA -0.561 44.337 45.100 -0.337 0.000 0.922 65 G HN -0.251 8.066 8.290 0.045 0.000 0.427 66 L N 1.654 122.704 121.223 -0.288 0.000 2.515 66 L HA 0.172 4.361 4.340 -0.252 0.000 0.223 66 L C 0.418 177.119 176.870 -0.282 0.000 1.079 66 L CA 0.738 55.431 54.840 -0.245 0.000 0.857 66 L CB 0.905 42.880 42.059 -0.140 0.000 1.050 66 L HN 0.174 8.280 8.230 -0.207 0.000 0.476 67 E N 0.119 120.170 120.200 -0.249 0.000 2.206 67 E HA -0.028 4.164 4.350 -0.265 0.000 0.244 67 E C -0.698 175.784 176.600 -0.197 0.000 1.055 67 E CA -1.007 55.272 56.400 -0.202 0.000 0.970 67 E CB -2.348 27.321 29.700 -0.051 0.000 1.256 67 E HN -0.114 8.114 8.360 -0.220 0.000 0.456 68 H N 2.066 121.019 119.070 -0.194 0.000 3.675 68 H HA -0.238 4.264 4.556 -0.091 0.000 0.277 68 H C -0.421 174.709 175.328 -0.330 0.000 0.717 68 H CA 0.419 56.362 56.048 -0.174 0.000 0.819 68 H CB -0.572 29.149 29.762 -0.068 0.000 1.377 68 H HN -0.103 7.792 8.280 -0.642 0.000 0.307 69 H N 2.393 121.386 119.070 -0.130 0.000 2.353 69 H HA -0.209 4.195 4.556 -0.253 0.000 0.300 69 H C 0.015 175.057 175.328 -0.477 0.000 1.090 69 H CA 2.159 58.023 56.048 -0.308 0.000 1.327 69 H CB 0.900 30.447 29.762 -0.359 0.000 1.383 69 H HN 0.203 8.505 8.280 0.038 0.000 0.508 70 H N -1.963 117.098 119.070 -0.015 0.000 2.467 70 H HA 0.136 4.689 4.556 -0.004 0.000 0.326 70 H C -0.831 174.357 175.328 -0.234 0.000 1.094 70 H CA -0.759 55.236 56.048 -0.088 0.000 1.253 70 H CB 0.737 30.447 29.762 -0.086 0.000 1.439 70 H HN -0.278 8.026 8.280 0.040 0.000 0.479 71 H N 1.822 120.937 119.070 0.076 0.000 2.646 71 H HA 0.079 4.697 4.556 0.103 0.000 0.325 71 H C 0.504 175.802 175.328 -0.050 0.000 1.075 71 H CA 0.206 56.291 56.048 0.061 0.000 1.421 71 H CB 0.941 30.774 29.762 0.117 0.000 1.461 71 H HN 0.307 8.753 8.280 0.277 0.000 0.525 72 H N 2.676 121.736 119.070 -0.016 0.000 2.357 72 H HA -0.163 4.335 4.556 -0.096 0.000 0.301 72 H C 0.469 175.697 175.328 -0.168 0.000 1.082 72 H CA 1.756 57.704 56.048 -0.166 0.000 1.342 72 H CB 0.194 29.748 29.762 -0.347 0.000 1.389 72 H HN 0.523 8.948 8.280 0.241 0.000 0.511 73 H N 0.000 119.187 119.070 0.195 0.000 2.539 73 H HA 0.000 4.612 4.556 0.093 0.000 0.296 73 H CA 0.000 56.115 56.048 0.111 0.000 1.023 73 H CB 0.000 29.814 29.762 0.087 0.000 1.292 73 H HN 0.000 8.256 8.280 -0.040 0.000 0.496