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 2h3j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSALQPSRSY RITGYSPAIS NGYRQRLFSM GLLPGAALRV VRIAPLGDPI DATA SEQUENCE QVETRQTSLA LRRKDLALLT LVPLD 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 0.001 0.000 0.000 1 M C 0.000 176.300 176.300 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 32.601 32.600 0.001 0.000 0.000 2 S N 4.393 120.094 115.700 0.001 0.000 2.328 2 S HA 0.300 4.771 4.470 0.001 0.000 0.204 2 S C -0.456 174.145 174.600 0.002 0.000 1.475 2 S CA -0.211 57.989 58.200 0.001 0.000 1.148 2 S CB -0.505 62.695 63.200 0.000 0.000 1.077 2 S HN 0.251 8.561 8.310 0.001 0.000 0.479 3 A N 3.304 126.126 122.820 0.003 0.000 6.702 3 A HA -0.223 4.101 4.320 0.007 0.000 0.279 3 A C -2.032 175.555 177.584 0.006 0.000 2.141 3 A CA 0.865 52.905 52.037 0.006 0.000 0.658 3 A CB -0.307 18.697 19.000 0.007 0.000 1.332 3 A HN 0.204 8.355 8.150 0.003 0.000 0.388 4 L N 0.408 121.635 121.223 0.008 0.000 2.573 4 L HA 0.223 4.566 4.340 0.005 0.000 0.260 4 L C -1.004 175.872 176.870 0.010 0.000 0.997 4 L CA 0.221 55.065 54.840 0.007 0.000 0.890 4 L CB 1.374 43.437 42.059 0.007 0.000 1.179 4 L HN 0.393 8.629 8.230 0.011 0.000 0.439 5 Q N 1.784 121.588 119.800 0.008 0.000 2.448 5 Q HA -0.289 4.055 4.340 0.006 0.000 0.357 5 Q C -2.378 173.629 176.000 0.012 0.000 1.443 5 Q CA -0.184 55.624 55.803 0.008 0.000 0.996 5 Q CB -1.306 27.437 28.738 0.008 0.000 1.180 5 Q HN 0.410 8.683 8.270 0.006 0.000 0.338 6 P HA 0.230 4.855 4.420 0.023 -0.191 0.281 6 P C -0.631 176.673 177.300 0.008 0.000 1.286 6 P CA -0.577 62.531 63.100 0.013 0.000 0.772 6 P CB 0.739 32.443 31.700 0.006 0.000 0.862 7 S N 4.089 119.799 115.700 0.017 0.000 2.412 7 S HA -0.097 4.373 4.470 -0.000 0.000 0.223 7 S C -0.578 174.009 174.600 -0.021 0.000 1.048 7 S CA 0.543 58.748 58.200 0.008 0.000 0.954 7 S CB 1.232 64.449 63.200 0.028 0.000 0.840 7 S HN 0.589 8.919 8.310 0.034 0.000 0.503 8 R N -0.199 120.287 120.500 -0.024 0.000 2.739 8 R HA 0.237 4.491 4.340 -0.144 0.000 0.271 8 R C -2.419 173.794 176.300 -0.145 0.000 1.010 8 R CA -0.751 55.261 56.100 -0.147 0.000 0.897 8 R CB 3.909 34.031 30.300 -0.297 0.000 1.236 8 R HN -0.301 7.988 8.270 0.032 0.000 0.466 9 S N 0.163 115.714 115.700 -0.247 0.000 2.502 9 S HA 0.712 5.331 4.470 0.018 -0.138 0.304 9 S C -1.678 172.762 174.600 -0.267 0.000 1.097 9 S CA -0.357 57.763 58.200 -0.134 0.000 1.045 9 S CB 2.034 65.197 63.200 -0.063 0.000 1.019 9 S HN 0.165 8.306 8.310 -0.282 0.000 0.481 10 Y N 3.170 123.461 120.300 -0.016 0.000 2.335 10 Y HA 0.238 4.778 4.550 -0.018 0.000 0.338 10 Y C -0.775 175.110 175.900 -0.024 0.000 0.977 10 Y CA -0.968 57.121 58.100 -0.019 0.000 1.114 10 Y CB 1.774 40.222 38.460 -0.019 0.000 1.182 10 Y HN 1.022 9.467 8.280 0.275 0.000 0.463 11 R N 1.415 121.972 120.500 0.094 0.000 2.532 11 R HA 0.390 4.853 4.340 0.035 -0.103 0.272 11 R C -0.549 175.769 176.300 0.030 0.000 1.032 11 R CA -1.141 54.984 56.100 0.041 0.000 1.089 11 R CB 2.651 32.956 30.300 0.009 0.000 1.098 11 R HN 1.034 9.244 8.270 0.072 0.104 0.526 12 I N 1.362 121.926 120.570 -0.010 0.000 2.287 12 I HA 0.145 4.398 4.170 -0.044 -0.109 0.290 12 I C -0.184 175.891 176.117 -0.071 0.000 1.069 12 I CA -0.056 61.211 61.300 -0.054 0.000 1.237 12 I CB -0.579 37.364 38.000 -0.095 0.000 1.418 12 I HN 0.830 8.915 8.210 -0.012 0.117 0.481 13 T N 8.628 123.148 114.554 -0.057 0.000 3.088 13 T HA 0.008 4.336 4.350 -0.037 0.000 0.259 13 T C -0.423 174.232 174.700 -0.075 0.000 1.122 13 T CA 0.680 62.752 62.100 -0.046 0.000 1.095 13 T CB 0.477 69.335 68.868 -0.018 0.000 0.930 13 T HN 0.246 8.460 8.240 -0.043 0.000 0.508 14 G N -1.510 107.201 108.800 -0.149 0.000 2.351 14 G HA2 -0.117 3.630 3.960 -0.355 0.000 0.279 14 G HA3 -0.117 3.794 3.960 -0.082 0.000 0.279 14 G C -3.052 171.662 174.900 -0.309 0.000 1.297 14 G CA 0.053 45.017 45.100 -0.228 0.000 0.886 14 G HN -0.942 7.210 8.290 -0.155 0.045 0.493 15 Y N -1.101 119.215 120.300 0.028 0.000 2.376 15 Y HA 0.298 4.947 4.550 0.021 -0.086 0.325 15 Y C 0.849 176.757 175.900 0.015 0.000 1.199 15 Y CA -0.719 57.395 58.100 0.024 0.000 1.206 15 Y CB 2.167 40.647 38.460 0.033 0.000 1.229 15 Y HN 0.142 8.500 8.280 0.129 0.000 0.480 16 S N 1.105 116.902 115.700 0.160 0.000 2.600 16 S HA 0.482 4.990 4.470 0.063 0.000 0.265 16 S C 0.071 174.721 174.600 0.084 0.000 1.325 16 S CA -2.539 55.712 58.200 0.085 0.000 1.002 16 S CB -0.127 63.102 63.200 0.048 0.000 0.921 16 S HN 0.115 8.403 8.310 0.180 0.129 0.554 17 P HA 0.000 4.449 4.420 0.048 0.000 0.233 17 P C -0.931 176.390 177.300 0.036 0.000 1.167 17 P CA 0.910 64.036 63.100 0.043 0.000 0.770 17 P CB -0.210 31.509 31.700 0.031 0.000 0.837 18 A N -3.710 119.130 122.820 0.033 0.000 2.251 18 A HA 0.060 4.394 4.320 0.024 0.000 0.209 18 A C -0.264 177.339 177.584 0.032 0.000 1.187 18 A CA -0.527 51.524 52.037 0.024 0.000 0.823 18 A CB 0.198 19.203 19.000 0.009 0.000 0.846 18 A HN 0.041 8.147 8.150 0.034 0.065 0.486 19 I N -0.646 119.951 120.570 0.046 0.000 2.587 19 I HA -0.190 4.009 4.170 0.050 0.000 0.284 19 I C -2.003 174.163 176.117 0.082 0.000 1.134 19 I CA 1.047 62.385 61.300 0.063 0.000 1.410 19 I CB 0.304 38.344 38.000 0.067 0.000 1.392 19 I HN -0.866 7.306 8.210 0.054 0.070 0.545 20 S N 8.014 123.809 115.700 0.158 0.000 2.595 20 S HA 0.189 4.702 4.470 0.072 0.000 0.281 20 S C -0.980 173.710 174.600 0.150 0.000 1.117 20 S CA -1.030 57.250 58.200 0.133 0.000 0.873 20 S CB 3.493 66.762 63.200 0.115 0.000 1.108 20 S HN -0.112 8.344 8.310 0.244 0.000 0.477 21 N N 1.969 120.689 118.700 0.032 0.000 2.758 21 N HA -0.265 4.444 4.740 -0.051 0.000 0.248 21 N C -0.223 175.206 175.510 -0.134 0.000 1.076 21 N CA 0.517 53.533 53.050 -0.057 0.000 0.696 21 N CB -0.554 37.882 38.487 -0.085 0.000 0.979 21 N HN 0.491 8.885 8.380 0.023 0.000 0.550 22 G N -5.488 103.267 108.800 -0.075 0.000 2.160 22 G HA2 -0.427 3.488 3.960 -0.076 0.000 0.251 22 G HA3 -0.427 3.467 3.960 -0.111 0.000 0.251 22 G C 0.785 175.636 174.900 -0.082 0.000 1.008 22 G CA 0.681 45.726 45.100 -0.092 0.000 0.724 22 G HN 0.046 8.314 8.290 -0.037 0.000 0.514 23 Y N 0.300 120.573 120.300 -0.045 0.000 2.421 23 Y HA -0.359 4.187 4.550 -0.006 0.000 0.292 23 Y C 1.294 177.167 175.900 -0.044 0.000 1.136 23 Y CA 2.593 60.678 58.100 -0.024 0.000 1.255 23 Y CB -0.171 38.285 38.460 -0.006 0.000 0.991 23 Y HN -0.514 7.784 8.280 0.094 0.038 0.552 24 R N -1.045 119.458 120.500 0.006 0.000 2.105 24 R HA -0.488 3.694 4.340 -0.263 0.000 0.239 24 R C 2.071 178.353 176.300 -0.030 0.000 1.135 24 R CA 4.215 60.193 56.100 -0.204 0.000 0.967 24 R CB -0.638 29.388 30.300 -0.456 0.000 0.861 24 R HN 0.622 8.852 8.270 -0.016 0.030 0.442 25 Q N -2.013 117.782 119.800 -0.007 0.000 2.119 25 Q HA -0.307 4.076 4.340 0.071 0.000 0.201 25 Q C 2.185 178.265 176.000 0.133 0.000 0.972 25 Q CA 3.529 59.363 55.803 0.052 0.000 0.847 25 Q CB -0.293 28.439 28.738 -0.010 0.000 0.903 25 Q HN -0.377 7.749 8.270 -0.039 0.120 0.433 26 R N 0.586 121.157 120.500 0.118 0.000 2.075 26 R HA -0.216 4.189 4.340 0.109 0.000 0.232 26 R C 2.531 178.942 176.300 0.183 0.000 1.126 26 R CA 2.427 58.616 56.100 0.148 0.000 0.963 26 R CB -0.640 29.782 30.300 0.203 0.000 0.858 26 R HN -0.706 7.522 8.270 0.092 0.097 0.435 27 L N -1.344 120.013 121.223 0.225 0.000 2.056 27 L HA -0.354 4.098 4.340 0.186 0.000 0.207 27 L C 2.215 179.236 176.870 0.251 0.000 1.078 27 L CA 3.176 58.161 54.840 0.242 0.000 0.749 27 L CB -0.329 41.938 42.059 0.346 0.000 0.901 27 L HN 0.253 8.546 8.230 0.226 0.073 0.433 28 F N 0.768 120.792 119.950 0.124 0.000 2.134 28 F HA -0.389 4.220 4.527 0.136 0.000 0.299 28 F C 1.537 177.379 175.800 0.069 0.000 1.097 28 F CA 3.304 61.367 58.000 0.103 0.000 1.264 28 F CB 0.099 39.140 39.000 0.068 0.000 1.001 28 F HN 0.421 8.834 8.300 0.375 0.112 0.479 29 S N -0.774 115.020 115.700 0.156 0.000 2.382 29 S HA -0.330 4.151 4.470 0.019 0.000 0.228 29 S C 1.454 176.048 174.600 -0.011 0.000 1.027 29 S CA 3.294 61.525 58.200 0.052 0.000 0.991 29 S CB -0.116 63.137 63.200 0.088 0.000 0.823 29 S HN -0.243 8.219 8.310 0.254 0.000 0.469 30 M N -1.675 117.938 119.600 0.021 0.000 2.558 30 M HA -0.028 4.453 4.480 0.001 0.000 0.255 30 M C 0.622 176.904 176.300 -0.030 0.000 1.113 30 M CA 0.735 56.039 55.300 0.008 0.000 1.097 30 M CB 0.882 33.508 32.600 0.044 0.000 1.426 30 M HN -0.567 7.634 8.290 0.071 0.132 0.488 31 G N -1.333 107.420 108.800 -0.079 0.000 2.140 31 G HA2 -0.342 3.477 3.960 -0.234 0.000 0.211 31 G HA3 -0.342 3.559 3.960 -0.098 0.000 0.211 31 G C -1.016 173.854 174.900 -0.050 0.000 1.013 31 G CA -0.195 44.833 45.100 -0.120 0.000 0.705 31 G HN -0.394 7.660 8.290 -0.087 0.183 0.508 32 L N 2.254 123.491 121.223 0.024 0.000 2.283 32 L HA 0.349 4.693 4.340 0.007 0.000 0.281 32 L C -1.413 175.528 176.870 0.119 0.000 1.033 32 L CA -0.809 54.066 54.840 0.058 0.000 0.848 32 L CB -0.628 41.486 42.059 0.091 0.000 1.226 32 L HN 0.283 8.435 8.230 0.051 0.109 0.429 33 L N -1.911 119.329 121.223 0.029 0.000 2.376 33 L HA 0.834 5.205 4.340 0.050 0.000 0.258 33 L C -2.293 174.516 176.870 -0.102 0.000 1.013 33 L CA -3.552 51.313 54.840 0.041 0.000 0.822 33 L CB 0.869 43.047 42.059 0.197 0.000 1.388 33 L HN -0.289 7.936 8.230 -0.009 0.000 0.413 34 P HA 0.023 4.554 4.420 -0.164 -0.209 0.268 34 P C 0.196 177.473 177.300 -0.037 0.000 1.204 34 P CA 0.269 63.295 63.100 -0.123 0.000 0.768 34 P CB -0.082 31.562 31.700 -0.094 0.000 0.842 35 G N 3.045 111.823 108.800 -0.035 0.000 2.253 35 G HA2 -0.309 3.645 3.960 -0.010 0.000 0.209 35 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.209 35 G C -0.792 174.101 174.900 -0.012 0.000 0.997 35 G CA -0.283 44.809 45.100 -0.013 0.000 0.640 35 G HN 0.676 8.935 8.290 -0.051 0.000 0.496 36 A N 0.059 122.866 122.820 -0.020 0.000 2.240 36 A HA 0.241 4.555 4.320 -0.010 0.000 0.292 36 A C -2.362 175.217 177.584 -0.008 0.000 1.121 36 A CA -0.770 51.258 52.037 -0.015 0.000 0.851 36 A CB 1.576 20.564 19.000 -0.020 0.000 1.167 36 A HN -0.703 7.362 8.150 -0.033 0.065 0.503 37 A N -2.012 120.808 122.820 0.001 0.000 2.549 37 A HA 0.680 5.145 4.320 0.026 -0.130 0.297 37 A C -2.200 175.400 177.584 0.026 0.000 1.061 37 A CA -0.607 51.439 52.037 0.017 0.000 0.690 37 A CB 3.128 22.134 19.000 0.009 0.000 1.287 37 A HN 0.115 8.264 8.150 -0.002 0.000 0.402 38 L N 0.209 121.467 121.223 0.058 0.000 2.362 38 L HA 0.617 5.123 4.340 0.038 -0.144 0.275 38 L C -1.414 175.514 176.870 0.097 0.000 0.998 38 L CA -1.353 53.525 54.840 0.063 0.000 0.820 38 L CB 3.561 45.654 42.059 0.057 0.000 1.270 38 L HN 0.933 9.094 8.230 0.086 0.119 0.415 39 R N 3.295 123.834 120.500 0.064 0.000 2.207 39 R HA 0.192 4.576 4.340 0.074 0.000 0.334 39 R C -0.952 175.393 176.300 0.076 0.000 1.013 39 R CA -1.283 54.855 56.100 0.064 0.000 0.858 39 R CB 1.945 32.262 30.300 0.029 0.000 1.094 39 R HN 0.802 8.990 8.270 0.043 0.108 0.457 40 V N 7.676 127.660 119.914 0.117 0.000 2.540 40 V HA -0.303 3.869 4.120 0.086 0.000 0.297 40 V C -1.806 174.321 176.094 0.055 0.000 1.024 40 V CA 1.505 63.868 62.300 0.105 0.000 1.105 40 V CB 0.823 32.746 31.823 0.167 0.000 0.938 40 V HN 0.021 8.296 8.190 0.141 0.000 0.482 41 V N 8.967 128.901 119.914 0.035 0.000 2.521 41 V HA 0.127 4.419 4.120 0.022 -0.159 0.239 41 V C 0.016 176.121 176.094 0.018 0.000 1.053 41 V CA 0.762 63.075 62.300 0.021 0.000 1.073 41 V CB 1.146 32.976 31.823 0.012 0.000 0.746 41 V HN 0.876 8.987 8.190 0.030 0.097 0.476 42 R N -6.408 114.099 120.500 0.012 0.000 3.231 42 R HA 0.097 4.443 4.340 0.011 0.000 0.279 42 R C -2.973 173.322 176.300 -0.007 0.000 0.990 42 R CA -0.453 55.650 56.100 0.006 0.000 0.879 42 R CB 0.944 31.247 30.300 0.005 0.000 1.289 42 R HN -0.415 7.860 8.270 0.008 0.000 0.529 43 I N -0.032 120.531 120.570 -0.013 0.000 2.530 43 I HA 0.241 4.397 4.170 -0.023 0.000 0.297 43 I C -0.797 175.311 176.117 -0.015 0.000 1.011 43 I CA -2.029 59.258 61.300 -0.022 0.000 1.107 43 I CB 1.762 39.739 38.000 -0.037 0.000 1.285 43 I HN 0.287 8.493 8.210 -0.008 0.000 0.436 44 A N 6.891 129.702 122.820 -0.015 0.000 2.450 44 A HA 0.208 4.523 4.320 -0.008 0.000 0.255 44 A C -0.522 177.055 177.584 -0.012 0.000 1.096 44 A CA -1.726 50.305 52.037 -0.011 0.000 0.778 44 A CB -0.390 18.604 19.000 -0.010 0.000 1.031 44 A HN 0.066 8.206 8.150 -0.017 0.000 0.494 45 P HA -0.152 4.262 4.420 -0.010 0.000 0.226 45 P C 0.411 177.706 177.300 -0.009 0.000 1.153 45 P CA 1.233 64.327 63.100 -0.009 0.000 0.777 45 P CB 0.150 31.846 31.700 -0.005 0.000 0.794 46 L N -2.512 118.706 121.223 -0.008 0.000 2.043 46 L HA -0.269 4.067 4.340 -0.007 0.000 0.212 46 L C 1.052 177.916 176.870 -0.010 0.000 1.075 46 L CA 2.045 56.880 54.840 -0.008 0.000 0.752 46 L CB -0.698 41.357 42.059 -0.007 0.000 0.891 46 L HN -0.124 8.059 8.230 -0.008 0.042 0.432 47 G N -3.993 104.799 108.800 -0.013 0.000 4.262 47 G HA2 -0.038 3.912 3.960 -0.016 0.000 0.140 47 G HA3 -0.038 3.913 3.960 -0.015 0.000 0.140 47 G C -2.198 172.689 174.900 -0.022 0.000 1.200 47 G CA 0.127 45.217 45.100 -0.016 0.000 1.048 47 G HN -0.474 7.797 8.290 -0.014 0.010 0.358 48 D N 0.265 120.652 120.400 -0.022 0.000 2.625 48 D HA 0.204 4.826 4.640 -0.029 0.000 0.203 48 D C -3.020 173.266 176.300 -0.023 0.000 1.230 48 D CA -0.841 53.143 54.000 -0.027 0.000 0.784 48 D CB 0.707 41.487 40.800 -0.034 0.000 1.936 48 D HN -0.229 8.130 8.370 -0.018 0.000 0.522 49 P HA 0.716 5.245 4.420 -0.023 -0.123 0.332 49 P C -1.521 175.760 177.300 -0.031 0.000 1.256 49 P CA -1.752 61.334 63.100 -0.023 0.000 0.819 49 P CB 3.034 34.724 31.700 -0.016 0.000 1.377 50 I N -1.761 118.791 120.570 -0.030 0.000 2.576 50 I HA 0.053 4.200 4.170 -0.040 0.000 0.279 50 I C -1.676 174.428 176.117 -0.023 0.000 1.114 50 I CA -0.258 61.020 61.300 -0.036 0.000 1.076 50 I CB 1.786 39.754 38.000 -0.054 0.000 1.212 50 I HN -0.169 8.027 8.210 -0.024 0.000 0.472 51 Q N 8.013 127.803 119.800 -0.015 0.000 2.294 51 Q HA 0.675 5.178 4.340 -0.006 -0.166 0.257 51 Q C -0.426 175.575 176.000 0.001 0.000 0.955 51 Q CA -1.129 54.671 55.803 -0.006 0.000 0.936 51 Q CB 0.507 29.244 28.738 -0.003 0.000 1.188 51 Q HN 0.294 8.555 8.270 -0.017 0.000 0.420 52 V N -1.801 118.116 119.914 0.004 0.000 3.182 52 V HA 0.946 5.303 4.120 0.024 -0.222 0.308 52 V C -1.629 174.473 176.094 0.013 0.000 1.240 52 V CA -3.172 59.137 62.300 0.015 0.000 1.063 52 V CB 4.323 36.157 31.823 0.019 0.000 1.076 52 V HN 1.032 9.222 8.190 0.000 0.000 0.446 53 E N -1.524 118.686 120.200 0.018 0.000 2.277 53 E HA 0.608 5.090 4.350 0.007 -0.127 0.266 53 E C -0.138 176.469 176.600 0.011 0.000 0.901 53 E CA -2.112 54.295 56.400 0.011 0.000 0.782 53 E CB 4.158 33.865 29.700 0.011 0.000 1.228 53 E HN 0.512 8.836 8.360 0.027 0.053 0.424 54 T N 0.472 115.029 114.554 0.005 0.000 2.989 54 T HA 0.467 4.820 4.350 0.006 0.000 0.250 54 T C 0.604 175.303 174.700 -0.000 0.000 0.981 54 T CA -0.309 61.792 62.100 0.002 0.000 0.980 54 T CB 2.169 71.035 68.868 -0.003 0.000 1.133 54 T HN 0.244 8.485 8.240 0.003 0.000 0.489 55 R N -1.869 118.630 120.500 -0.001 0.000 2.380 55 R HA 0.045 4.384 4.340 -0.002 0.000 0.030 55 R C -1.285 175.014 176.300 -0.002 0.000 0.818 55 R CA 1.750 57.849 56.100 -0.002 0.000 3.287 55 R CB 1.233 31.531 30.300 -0.004 0.000 0.949 55 R HN 0.010 8.785 8.270 -0.000 -0.506 0.552 56 Q N -3.106 116.693 119.800 -0.003 0.000 2.040 56 Q HA 0.226 4.565 4.340 -0.002 0.000 0.212 56 Q C -1.106 174.892 176.000 -0.002 0.000 0.766 56 Q CA -0.137 55.665 55.803 -0.003 0.000 0.967 56 Q CB 3.093 31.829 28.738 -0.003 0.000 1.202 56 Q HN 0.185 8.453 8.270 -0.004 0.000 0.446 57 T N 0.463 115.016 114.554 -0.002 0.000 2.993 57 T HA 0.194 4.542 4.350 -0.002 0.000 0.312 57 T C -1.649 173.050 174.700 -0.001 0.000 1.115 57 T CA -1.324 60.774 62.100 -0.003 0.000 1.027 57 T CB 1.460 70.325 68.868 -0.005 0.000 1.116 57 T HN -0.305 8.098 8.240 -0.002 -0.164 0.464 58 S N 7.460 123.159 115.700 -0.001 0.000 2.584 58 S HA 0.529 5.169 4.470 0.002 -0.168 0.273 58 S C -0.820 173.779 174.600 -0.001 0.000 1.311 58 S CA -0.597 57.604 58.200 0.000 0.000 1.034 58 S CB 1.037 64.237 63.200 0.001 0.000 0.939 58 S HN 0.177 8.486 8.310 -0.001 0.000 0.513 59 L N 1.751 122.973 121.223 -0.001 0.000 2.370 59 L HA 0.380 4.718 4.340 -0.004 0.000 0.266 59 L C -2.287 174.580 176.870 -0.005 0.000 1.002 59 L CA -0.843 53.995 54.840 -0.003 0.000 0.818 59 L CB 3.511 45.567 42.059 -0.004 0.000 1.325 59 L HN 0.870 8.977 8.230 0.001 0.124 0.418 60 A N 2.146 124.963 122.820 -0.006 0.000 2.475 60 A HA 1.046 5.671 4.320 -0.012 -0.312 0.301 60 A C -1.444 176.134 177.584 -0.010 0.000 1.059 60 A CA -1.216 50.816 52.037 -0.009 0.000 0.710 60 A CB 2.610 21.606 19.000 -0.007 0.000 1.288 60 A HN 0.019 8.166 8.150 -0.005 0.000 0.408 61 L N -3.896 117.317 121.223 -0.015 0.000 2.963 61 L HA 0.337 4.671 4.340 -0.010 0.000 0.273 61 L C -1.993 174.863 176.870 -0.023 0.000 1.078 61 L CA -0.639 54.191 54.840 -0.016 0.000 0.970 61 L CB 2.258 44.307 42.059 -0.017 0.000 1.564 61 L HN -0.357 7.862 8.230 -0.019 0.000 0.381 62 R N -2.311 118.173 120.500 -0.026 0.000 2.875 62 R HA 0.472 4.864 4.340 -0.030 -0.070 0.251 62 R C 1.829 178.103 176.300 -0.043 0.000 1.123 62 R CA -2.310 53.771 56.100 -0.031 0.000 1.064 62 R CB 2.314 32.599 30.300 -0.026 0.000 1.205 62 R HN 0.032 8.288 8.270 -0.024 0.000 0.503 63 R N 1.407 121.880 120.500 -0.044 0.000 2.096 63 R HA -0.319 3.987 4.340 -0.057 0.000 0.235 63 R C 1.887 178.153 176.300 -0.057 0.000 1.127 63 R CA 3.693 59.763 56.100 -0.050 0.000 0.968 63 R CB -0.437 29.837 30.300 -0.043 0.000 0.861 63 R HN 0.888 9.580 8.270 -0.037 -0.444 0.440 64 K N -1.794 118.571 120.400 -0.058 0.000 2.155 64 K HA -0.230 4.045 4.320 -0.076 0.000 0.203 64 K C 0.699 177.228 176.600 -0.118 0.000 1.052 64 K CA 2.722 58.961 56.287 -0.080 0.000 0.948 64 K CB -0.785 31.674 32.500 -0.069 0.000 0.728 64 K HN 0.051 8.255 8.250 -0.048 0.018 0.448 65 D N -1.822 118.520 120.400 -0.097 0.000 2.162 65 D HA -0.078 4.462 4.640 -0.166 0.000 0.203 65 D C 2.393 178.649 176.300 -0.073 0.000 0.967 65 D CA 2.344 56.283 54.000 -0.101 0.000 0.840 65 D CB 0.220 40.989 40.800 -0.052 0.000 0.972 65 D HN -0.612 7.630 8.370 -0.070 0.085 0.482 66 L N 0.360 121.546 121.223 -0.062 0.000 2.131 66 L HA -0.200 4.112 4.340 -0.046 0.000 0.210 66 L C 1.484 178.322 176.870 -0.052 0.000 1.092 66 L CA 2.536 57.343 54.840 -0.056 0.000 0.759 66 L CB -0.122 41.898 42.059 -0.066 0.000 0.903 66 L HN 0.094 8.221 8.230 -0.061 0.067 0.435 67 A N -1.759 121.023 122.820 -0.063 0.000 2.216 67 A HA -0.173 4.122 4.320 -0.042 0.000 0.214 67 A C 0.904 178.460 177.584 -0.047 0.000 1.160 67 A CA 2.183 54.187 52.037 -0.055 0.000 0.725 67 A CB -0.859 18.103 19.000 -0.063 0.000 0.784 67 A HN -0.018 7.952 8.150 -0.074 0.135 0.472 68 L N -4.211 116.980 121.223 -0.053 0.000 2.567 68 L HA 0.170 4.507 4.340 -0.004 0.000 0.225 68 L C -0.432 176.496 176.870 0.096 0.000 1.119 68 L CA -0.250 54.588 54.840 -0.003 0.000 0.871 68 L CB -0.075 41.949 42.059 -0.058 0.000 1.036 68 L HN -0.591 7.413 8.230 -0.070 0.184 0.459 69 L N -2.249 118.995 121.223 0.036 0.000 2.333 69 L HA 0.330 4.770 4.340 0.023 -0.086 0.269 69 L C -0.674 176.187 176.870 -0.015 0.000 1.010 69 L CA -1.499 53.343 54.840 0.004 0.000 0.818 69 L CB 3.700 45.735 42.059 -0.040 0.000 1.306 69 L HN -0.355 7.676 8.230 -0.002 0.198 0.430 70 T N 4.446 118.979 114.554 -0.034 0.000 2.770 70 T HA 0.271 4.613 4.350 -0.013 0.000 0.283 70 T C -1.266 173.417 174.700 -0.028 0.000 0.988 70 T CA -0.346 61.741 62.100 -0.021 0.000 0.957 70 T CB 1.077 69.942 68.868 -0.004 0.000 0.930 70 T HN 0.781 8.867 8.240 -0.070 0.112 0.443 71 L N 6.832 128.050 121.223 -0.008 0.000 2.334 71 L HA 0.743 5.244 4.340 0.011 -0.154 0.275 71 L C -0.828 176.079 176.870 0.061 0.000 1.036 71 L CA -1.295 53.559 54.840 0.024 0.000 0.807 71 L CB 2.151 44.225 42.059 0.024 0.000 1.231 71 L HN 0.407 8.632 8.230 -0.009 0.000 0.438 72 V N -1.008 118.952 119.914 0.076 0.000 2.443 72 V HA 0.645 4.813 4.120 0.080 0.000 0.293 72 V C -2.628 173.510 176.094 0.073 0.000 1.021 72 V CA -3.658 58.683 62.300 0.069 0.000 0.848 72 V CB 1.817 33.656 31.823 0.026 0.000 0.998 72 V HN 0.846 8.960 8.190 0.067 0.116 0.424 73 P HA 0.171 4.568 4.420 -0.244 -0.124 0.274 73 P C 0.173 177.392 177.300 -0.134 0.000 1.246 73 P CA -0.962 62.053 63.100 -0.142 0.000 0.795 73 P CB 1.113 32.671 31.700 -0.236 0.000 1.006 74 L N -0.657 120.449 121.223 -0.196 0.000 2.012 74 L HA -0.351 3.937 4.340 -0.086 0.000 0.210 74 L C 0.419 177.229 176.870 -0.100 0.000 1.073 74 L CA 2.128 56.893 54.840 -0.125 0.000 0.748 74 L CB 0.074 42.054 42.059 -0.131 0.000 0.891 74 L HN 0.308 8.356 8.230 -0.302 0.000 0.431 75 D N 0.000 120.324 120.400 -0.126 0.000 6.856 75 D HA 0.000 4.604 4.640 -0.060 0.000 0.175 75 D CA 0.000 53.950 54.000 -0.083 0.000 0.868 75 D CB 0.000 40.759 40.800 -0.069 0.000 0.688 75 D HN 0.000 8.258 8.370 -0.186 0.000 0.683