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 1chc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATVAERCPI CLEDPSNYSM ALPCLHAFCY VCITRWIRQN PTCPLCKVPV DATA SEQUENCE ESVVHTIESD SEFGDQLI 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 4.468 4.480 -0.020 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 A N 2.703 125.509 122.820 -0.024 0.000 2.399 2 A HA 0.459 4.769 4.320 -0.018 0.000 0.327 2 A C -0.217 177.350 177.584 -0.029 0.000 1.367 2 A CA 0.170 52.193 52.037 -0.023 0.000 0.842 2 A CB 0.184 19.170 19.000 -0.023 0.000 1.142 2 A HN 0.329 8.463 8.150 -0.028 0.000 0.495 3 T N 0.719 115.259 114.554 -0.023 0.000 3.315 3 T HA 0.180 4.506 4.350 -0.040 0.000 0.275 3 T C -0.349 174.347 174.700 -0.008 0.000 1.598 3 T CA -0.190 61.895 62.100 -0.024 0.000 1.368 3 T CB -1.304 67.553 68.868 -0.018 0.000 1.079 3 T HN 0.263 8.493 8.240 -0.017 0.000 0.703 4 V N 1.304 121.213 119.914 -0.009 0.000 3.113 4 V HA 0.335 4.469 4.120 0.022 0.000 0.316 4 V C -0.849 175.261 176.094 0.028 0.000 1.125 4 V CA -1.499 60.808 62.300 0.011 0.000 1.026 4 V CB 1.884 33.709 31.823 0.003 0.000 1.080 4 V HN -0.427 7.690 8.190 -0.022 0.059 0.444 5 A N 2.302 125.157 122.820 0.058 0.000 2.609 5 A HA -0.021 4.424 4.320 0.208 0.000 0.235 5 A C -0.615 177.008 177.584 0.065 0.000 1.092 5 A CA 0.901 53.001 52.037 0.106 0.000 0.780 5 A CB 0.600 19.642 19.000 0.071 0.000 1.031 5 A HN 0.231 8.409 8.150 0.047 0.000 0.515 6 E N -0.566 119.699 120.200 0.108 0.000 3.385 6 E HA 0.070 4.394 4.350 -0.043 0.000 0.206 6 E C -1.003 175.586 176.600 -0.018 0.000 0.997 6 E CA -1.204 55.194 56.400 -0.002 0.000 1.278 6 E CB 0.311 29.967 29.700 -0.072 0.000 1.165 6 E HN 0.090 8.585 8.360 0.225 0.000 0.452 7 R N -1.349 119.154 120.500 0.005 0.000 1.291 7 R HA -0.414 3.937 4.340 0.019 0.000 0.170 7 R C -0.946 175.351 176.300 -0.005 0.000 0.455 7 R CA 0.534 56.635 56.100 0.002 0.000 0.296 7 R CB -1.595 28.701 30.300 -0.007 0.000 1.675 7 R HN -0.028 8.187 8.270 0.018 0.065 0.581 8 C N -0.267 119.048 119.300 0.025 0.000 0.810 8 C HA -0.130 4.390 4.460 0.101 0.000 0.531 8 C C 0.556 175.583 174.990 0.062 0.000 1.254 8 C CA -0.460 58.608 59.018 0.083 0.000 1.950 8 C CB -1.561 26.260 27.740 0.135 0.000 3.471 8 C HN 0.319 8.575 8.230 0.044 0.000 0.578 9 P HA -0.250 4.134 4.420 -0.060 0.000 0.229 9 P C -0.582 176.642 177.300 -0.127 0.000 1.147 9 P CA 1.763 64.827 63.100 -0.059 0.000 0.766 9 P CB 0.276 31.918 31.700 -0.098 0.000 0.775 10 I N -4.911 115.674 120.570 0.025 0.000 3.366 10 I HA -0.043 4.279 4.170 0.254 0.000 0.267 10 I C 0.163 176.394 176.117 0.189 0.000 1.149 10 I CA 0.680 62.072 61.300 0.152 0.000 1.436 10 I CB 0.528 38.624 38.000 0.161 0.000 1.379 10 I HN -0.466 7.681 8.210 0.117 0.133 0.460 11 C N -0.577 118.805 119.300 0.136 0.000 2.370 11 C HA 0.119 4.643 4.460 0.107 0.000 0.348 11 C C -0.425 174.610 174.990 0.076 0.000 1.477 11 C CA -0.604 58.476 59.018 0.103 0.000 2.302 11 C CB 0.278 28.071 27.740 0.088 0.000 2.220 11 C HN -0.226 8.086 8.230 0.137 0.000 0.625 12 L N 1.224 122.487 121.223 0.067 0.000 3.573 12 L HA -0.280 4.084 4.340 0.041 0.000 0.578 12 L C -1.406 175.484 176.870 0.033 0.000 1.299 12 L CA 0.490 55.357 54.840 0.044 0.000 0.914 12 L CB -0.988 41.093 42.059 0.038 0.000 1.563 12 L HN -0.087 8.192 8.230 0.081 0.000 0.860 13 E N 1.330 121.548 120.200 0.029 0.000 3.385 13 E HA 0.189 4.549 4.350 0.017 0.000 0.206 13 E C -1.454 175.150 176.600 0.007 0.000 0.997 13 E CA -1.311 55.100 56.400 0.019 0.000 1.278 13 E CB 1.216 30.929 29.700 0.022 0.000 1.165 13 E HN -0.159 8.222 8.360 0.034 0.000 0.452 14 D N -2.391 118.012 120.400 0.006 0.000 4.847 14 D HA -0.169 4.473 4.640 0.003 0.000 0.237 14 D C -1.625 174.656 176.300 -0.032 0.000 1.164 14 D CA 0.369 54.365 54.000 -0.006 0.000 1.196 14 D CB -0.101 40.693 40.800 -0.010 0.000 0.717 14 D HN -0.110 8.183 8.370 0.014 0.085 0.348 15 P HA 0.151 4.539 4.420 -0.055 0.000 0.226 15 P C 0.370 177.443 177.300 -0.377 0.000 1.758 15 P CA -0.781 62.259 63.100 -0.099 0.000 0.896 15 P CB -0.078 31.638 31.700 0.027 0.000 1.784 16 S N 3.990 119.533 115.700 -0.263 0.000 2.433 16 S HA -0.486 3.851 4.470 -0.221 0.000 0.276 16 S C -0.122 174.183 174.600 -0.492 0.000 1.122 16 S CA 2.778 60.806 58.200 -0.287 0.000 1.277 16 S CB -0.010 63.107 63.200 -0.138 0.000 1.198 16 S HN 0.299 8.398 8.310 -0.144 0.125 0.440 17 N N -1.486 116.990 118.700 -0.374 0.000 2.379 17 N HA 0.161 4.759 4.740 -0.236 0.000 0.260 17 N C -1.774 173.455 175.510 -0.468 0.000 1.254 17 N CA -0.238 52.637 53.050 -0.292 0.000 0.958 17 N CB 1.345 39.790 38.487 -0.069 0.000 1.208 17 N HN 0.005 8.241 8.380 -0.241 0.000 0.532 18 Y N -3.564 116.790 120.300 0.089 0.000 2.492 18 Y HA 0.647 5.530 4.550 0.155 -0.240 0.346 18 Y C -0.874 175.149 175.900 0.205 0.000 0.997 18 Y CA -1.373 56.805 58.100 0.129 0.000 1.025 18 Y CB 4.283 42.784 38.460 0.068 0.000 1.263 18 Y HN 0.176 8.496 8.280 0.068 0.000 0.454 19 S N 1.032 117.027 115.700 0.492 0.000 2.733 19 S HA 0.574 5.484 4.470 0.469 -0.158 0.307 19 S C -0.669 174.175 174.600 0.408 0.000 1.127 19 S CA -1.024 57.453 58.200 0.462 0.000 1.097 19 S CB 1.853 65.329 63.200 0.461 0.000 1.003 19 S HN 1.032 9.675 8.310 0.555 0.000 0.477 20 M N 7.150 126.924 119.600 0.291 0.000 2.157 20 M HA 0.486 5.291 4.480 0.277 -0.158 0.354 20 M C -1.024 175.419 176.300 0.237 0.000 1.170 20 M CA -0.743 54.695 55.300 0.230 0.000 1.060 20 M CB 2.458 35.113 32.600 0.091 0.000 1.615 20 M HN 0.700 9.143 8.290 0.254 0.000 0.460 21 A N 4.967 127.977 122.820 0.316 0.000 2.309 21 A HA 0.474 5.019 4.320 0.160 -0.130 0.290 21 A C -1.663 176.010 177.584 0.149 0.000 1.206 21 A CA -0.871 51.296 52.037 0.218 0.000 0.850 21 A CB 1.042 20.180 19.000 0.229 0.000 1.118 21 A HN 0.703 9.131 8.150 0.464 0.000 0.523 22 L N 1.989 123.268 121.223 0.094 0.000 2.358 22 L HA 0.502 5.021 4.340 0.033 -0.159 0.268 22 L C -1.006 175.891 176.870 0.045 0.000 1.032 22 L CA -3.442 51.428 54.840 0.051 0.000 0.805 22 L CB 0.554 42.636 42.059 0.038 0.000 1.253 22 L HN 0.854 9.141 8.230 0.095 0.000 0.452 23 P HA 0.158 4.580 4.420 0.004 0.000 0.243 23 P C -1.492 175.798 177.300 -0.017 0.000 1.668 23 P CA 0.611 63.714 63.100 0.005 0.000 0.898 23 P CB -1.658 30.044 31.700 0.003 0.000 1.637 24 C N -4.491 114.800 119.300 -0.015 0.000 2.976 24 C HA 0.250 4.634 4.460 -0.128 0.000 0.274 24 C C 0.396 175.267 174.990 -0.198 0.000 1.487 24 C CA -2.449 56.510 59.018 -0.100 0.000 1.789 24 C CB 0.094 27.822 27.740 -0.021 0.000 2.771 24 C HN -0.698 7.442 8.230 0.023 0.104 0.551 25 L N -2.538 118.635 121.223 -0.084 0.000 5.477 25 L HA -0.342 4.063 4.340 0.022 -0.052 0.521 25 L C -1.806 174.999 176.870 -0.109 0.000 1.193 25 L CA 0.560 55.364 54.840 -0.061 0.000 0.586 25 L CB -2.185 39.827 42.059 -0.078 0.000 1.541 25 L HN -0.523 7.601 8.230 -0.043 0.081 0.629 26 H N 0.911 119.995 119.070 0.024 0.000 2.562 26 H HA 0.126 4.553 4.556 -0.215 0.000 0.314 26 H C -1.065 174.131 175.328 -0.219 0.000 1.079 26 H CA -0.644 55.309 56.048 -0.159 0.000 1.349 26 H CB 1.891 31.563 29.762 -0.151 0.000 1.432 26 H HN -0.733 7.633 8.280 0.171 0.016 0.479 27 A N 5.908 128.584 122.820 -0.241 0.000 2.294 27 A HA 0.365 4.948 4.320 0.124 -0.189 0.316 27 A C -1.820 175.723 177.584 -0.068 0.000 1.359 27 A CA -1.324 50.633 52.037 -0.133 0.000 0.956 27 A CB 0.750 19.439 19.000 -0.518 0.000 1.155 27 A HN 0.086 8.315 8.150 -0.269 -0.240 0.544 28 F N 2.879 122.990 119.950 0.269 0.000 2.410 28 F HA 0.194 4.823 4.527 0.171 0.000 0.324 28 F C 0.318 176.269 175.800 0.253 0.000 1.093 28 F CA -0.872 57.254 58.000 0.209 0.000 1.028 28 F CB 2.474 41.537 39.000 0.105 0.000 1.309 28 F HN 0.237 8.876 8.300 0.565 0.000 0.499 29 C N -1.026 118.449 119.300 0.292 0.000 2.801 29 C HA 0.139 4.841 4.460 -0.053 -0.274 0.376 29 C C 1.032 176.170 174.990 0.248 0.000 1.323 29 C CA 0.936 60.029 59.018 0.124 0.000 2.170 29 C CB 0.141 27.927 27.740 0.077 0.000 2.650 29 C HN 0.323 8.725 8.230 0.287 0.000 0.736 30 Y N 2.869 123.200 120.300 0.051 0.000 2.895 30 Y HA -0.277 4.354 4.550 0.134 0.000 0.334 30 Y C 0.440 176.388 175.900 0.079 0.000 1.261 30 Y CA -0.064 58.085 58.100 0.082 0.000 1.560 30 Y CB 0.189 38.670 38.460 0.035 0.000 1.253 30 Y HN 0.223 8.617 8.280 0.189 0.000 0.582 31 V N 5.192 125.135 119.914 0.048 0.000 4.288 31 V HA -0.484 3.634 4.120 -0.002 0.000 0.203 31 V C -0.186 175.859 176.094 -0.083 0.000 0.611 31 V CA 1.651 63.857 62.300 -0.158 0.000 0.871 31 V CB -1.458 29.974 31.823 -0.652 0.000 0.883 31 V HN 0.211 8.695 8.190 0.490 0.000 0.957 32 C N 0.419 119.738 119.300 0.032 0.000 2.541 32 C HA -0.284 4.185 4.460 0.015 0.000 0.282 32 C C 1.657 176.649 174.990 0.003 0.000 1.263 32 C CA 4.052 63.095 59.018 0.041 0.000 1.709 32 C CB -0.973 26.837 27.740 0.115 0.000 2.097 32 C HN -0.283 7.982 8.230 0.120 0.037 0.480 33 I N -0.221 120.300 120.570 -0.081 0.000 2.182 33 I HA -0.579 3.383 4.170 -0.346 0.000 0.248 33 I C 0.753 176.784 176.117 -0.143 0.000 1.073 33 I CA 2.960 64.046 61.300 -0.357 0.000 1.335 33 I CB -0.574 36.805 38.000 -1.035 0.000 1.031 33 I HN 0.317 8.532 8.210 0.009 0.000 0.420 34 T N 0.731 115.234 114.554 -0.086 0.000 2.624 34 T HA -0.481 3.851 4.350 -0.031 0.000 0.268 34 T C 2.081 176.779 174.700 -0.003 0.000 1.041 34 T CA 4.821 66.899 62.100 -0.036 0.000 1.159 34 T CB -0.831 68.011 68.868 -0.044 0.000 0.863 34 T HN 0.192 8.370 8.240 -0.076 0.017 0.434 35 R N -0.221 120.277 120.500 -0.003 0.000 2.094 35 R HA -0.309 4.021 4.340 -0.016 0.000 0.239 35 R C 2.075 178.400 176.300 0.041 0.000 1.137 35 R CA 2.428 58.532 56.100 0.007 0.000 0.943 35 R CB -1.097 29.208 30.300 0.008 0.000 0.850 35 R HN -0.429 7.829 8.270 -0.020 0.000 0.433 36 W N 0.052 121.290 121.300 -0.103 0.000 2.304 36 W HA -0.318 4.299 4.660 -0.072 0.000 0.328 36 W C 2.021 178.485 176.519 -0.092 0.000 1.242 36 W CA 2.636 59.921 57.345 -0.100 0.000 1.243 36 W CB -0.030 29.345 29.460 -0.142 0.000 1.170 36 W HN -0.912 7.310 8.180 0.177 0.064 0.460 37 I N -4.932 115.843 120.570 0.342 0.000 2.151 37 I HA -0.513 4.071 4.170 0.338 -0.212 0.243 37 I C 2.219 178.372 176.117 0.061 0.000 1.080 37 I CA 2.776 64.205 61.300 0.214 0.000 1.339 37 I CB -0.641 37.422 38.000 0.105 0.000 1.039 37 I HN -0.140 8.237 8.210 0.280 0.000 0.409 38 R N -0.978 119.535 120.500 0.022 0.000 2.185 38 R HA -0.360 3.979 4.340 -0.001 0.000 0.247 38 R C 1.623 177.900 176.300 -0.038 0.000 1.159 38 R CA 2.770 58.864 56.100 -0.010 0.000 0.988 38 R CB -0.116 30.173 30.300 -0.018 0.000 0.871 38 R HN -0.208 8.080 8.270 0.030 0.000 0.458 39 Q N -2.421 117.332 119.800 -0.079 0.000 2.387 39 Q HA -0.010 4.276 4.340 -0.089 0.000 0.208 39 Q C 0.198 176.114 176.000 -0.140 0.000 0.935 39 Q CA 1.293 57.022 55.803 -0.122 0.000 0.891 39 Q CB 1.752 30.382 28.738 -0.180 0.000 1.007 39 Q HN -0.485 7.694 8.270 -0.085 0.040 0.548 40 N N 0.384 118.968 118.700 -0.194 0.000 2.904 40 N HA 0.455 5.144 4.740 -0.086 0.000 0.257 40 N C -1.981 173.585 175.510 0.093 0.000 1.363 40 N CA -2.394 50.569 53.050 -0.144 0.000 0.856 40 N CB 1.038 39.252 38.487 -0.456 0.000 1.166 40 N HN 0.152 8.394 8.380 -0.230 0.000 0.499 41 P HA -0.075 4.455 4.420 0.129 -0.033 0.287 41 P C -0.920 176.470 177.300 0.149 0.000 1.282 41 P CA 0.401 63.569 63.100 0.114 0.000 0.804 41 P CB 0.602 32.338 31.700 0.060 0.000 1.323 42 T N -9.399 105.217 114.554 0.104 0.000 2.964 42 T HA -0.561 3.914 4.350 0.078 -0.078 0.458 42 T C 0.006 174.772 174.700 0.110 0.000 0.776 42 T CA -0.036 62.122 62.100 0.096 0.000 2.376 42 T CB -1.303 67.617 68.868 0.086 0.000 1.655 42 T HN -0.106 8.183 8.240 0.082 0.000 0.574 43 C N 5.900 125.246 119.300 0.078 0.000 1.080 43 C HA -0.265 4.160 4.460 -0.058 0.000 0.499 43 C C 0.024 174.979 174.990 -0.058 0.000 1.360 43 C CA 0.397 59.422 59.018 0.012 0.000 1.836 43 C CB -0.050 27.752 27.740 0.103 0.000 3.287 43 C HN 0.234 8.511 8.230 0.077 0.000 0.549 44 P HA -0.207 4.085 4.420 -0.213 0.000 0.221 44 P C -0.732 176.433 177.300 -0.225 0.000 1.145 44 P CA 2.166 64.986 63.100 -0.467 0.000 0.795 44 P CB 0.039 30.915 31.700 -1.373 0.000 0.775 45 L N -3.575 117.550 121.223 -0.162 0.000 2.362 45 L HA 0.127 4.355 4.340 -0.187 0.000 0.204 45 L C -0.057 176.761 176.870 -0.087 0.000 1.060 45 L CA 1.061 55.774 54.840 -0.211 0.000 0.827 45 L CB 1.482 43.209 42.059 -0.552 0.000 1.027 45 L HN -0.520 7.581 8.230 -0.112 0.062 0.474 46 C N -3.603 115.717 119.300 0.035 0.000 3.025 46 C HA 0.359 4.862 4.460 0.071 0.000 0.240 46 C C -0.041 175.006 174.990 0.094 0.000 2.061 46 C CA -2.066 57.019 59.018 0.111 0.000 1.571 46 C CB 0.677 28.571 27.740 0.256 0.000 3.075 46 C HN -0.531 7.732 8.230 0.056 0.000 0.479 47 K N 0.539 120.981 120.400 0.070 0.000 3.882 47 K HA -0.364 4.206 4.320 0.077 -0.204 0.273 47 K C -1.089 175.553 176.600 0.069 0.000 0.791 47 K CA 1.102 57.431 56.287 0.070 0.000 0.620 47 K CB -2.573 29.963 32.500 0.061 0.000 1.788 47 K HN 0.194 8.475 8.250 0.052 0.000 0.431 48 V N -6.546 113.415 119.914 0.078 0.000 2.581 48 V HA 0.490 4.643 4.120 0.055 0.000 0.303 48 V C -1.215 174.916 176.094 0.062 0.000 1.041 48 V CA -4.353 57.987 62.300 0.066 0.000 0.907 48 V CB 1.449 33.315 31.823 0.072 0.000 0.994 48 V HN -0.630 7.666 8.190 0.090 -0.051 0.442 49 P HA 0.130 4.580 4.420 0.050 0.000 0.230 49 P C -0.431 176.895 177.300 0.043 0.000 1.791 49 P CA -0.883 62.244 63.100 0.045 0.000 1.020 49 P CB -2.142 29.579 31.700 0.036 0.000 1.977 50 V N 1.400 121.344 119.914 0.050 0.000 3.020 50 V HA -0.514 3.772 4.120 0.053 -0.135 0.266 50 V C 0.488 176.606 176.094 0.040 0.000 1.583 50 V CA 1.571 63.900 62.300 0.048 0.000 1.531 50 V CB 0.022 31.871 31.823 0.044 0.000 0.913 50 V HN 0.011 8.177 8.190 0.056 0.058 0.530 51 E N 7.193 127.418 120.200 0.041 0.000 2.307 51 E HA 0.060 4.429 4.350 0.032 0.000 0.192 51 E C -0.486 176.139 176.600 0.042 0.000 0.967 51 E CA -0.189 56.232 56.400 0.036 0.000 1.042 51 E CB 2.064 31.782 29.700 0.031 0.000 1.126 51 E HN 0.577 8.965 8.360 0.046 0.000 0.484 52 S N -1.183 114.547 115.700 0.049 0.000 2.667 52 S HA 0.400 4.909 4.470 0.064 0.000 0.292 52 S C -2.486 172.166 174.600 0.085 0.000 1.126 52 S CA -0.477 57.761 58.200 0.063 0.000 0.881 52 S CB 3.028 66.259 63.200 0.053 0.000 1.132 52 S HN -0.465 7.874 8.310 0.048 0.000 0.492 53 V N -1.161 118.823 119.914 0.117 0.000 2.638 53 V HA 1.031 5.502 4.120 0.156 -0.257 0.306 53 V C -1.261 174.952 176.094 0.198 0.000 1.052 53 V CA -2.269 60.134 62.300 0.172 0.000 0.885 53 V CB 2.236 34.182 31.823 0.204 0.000 0.999 53 V HN 0.155 8.417 8.190 0.121 0.000 0.424 54 V N 4.368 124.370 119.914 0.146 0.000 2.555 54 V HA 0.497 4.506 4.120 -0.185 0.000 0.302 54 V C -1.949 174.180 176.094 0.059 0.000 1.038 54 V CA -2.634 59.652 62.300 -0.023 0.000 0.887 54 V CB 2.886 34.677 31.823 -0.052 0.000 0.991 54 V HN 0.299 8.582 8.190 0.154 0.000 0.434 55 H N 6.137 125.259 119.070 0.086 0.000 2.632 55 H HA 0.650 5.466 4.556 0.071 -0.218 0.258 55 H C -0.181 175.114 175.328 -0.056 0.000 1.278 55 H CA -3.233 52.811 56.048 -0.006 0.000 1.352 55 H CB -0.228 29.387 29.762 -0.245 0.000 1.418 55 H HN 0.389 7.988 8.280 -1.135 0.000 0.513 56 T N 6.756 121.312 114.554 0.003 0.000 3.766 56 T HA 0.017 4.342 4.350 -0.042 0.000 0.327 56 T C -0.791 173.926 174.700 0.029 0.000 1.595 56 T CA 1.039 63.133 62.100 -0.011 0.000 1.204 56 T CB -1.379 67.482 68.868 -0.011 0.000 1.245 56 T HN 0.522 8.795 8.240 0.055 0.000 0.875 57 I N 3.873 124.443 120.570 -0.001 0.000 3.076 57 I HA 0.214 4.403 4.170 0.032 0.000 0.313 57 I C -0.193 175.915 176.117 -0.015 0.000 1.053 57 I CA -1.509 59.785 61.300 -0.010 0.000 1.048 57 I CB 1.529 39.475 38.000 -0.090 0.000 1.264 57 I HN -0.631 7.510 8.210 -0.023 0.056 0.498 58 E N 0.619 120.812 120.200 -0.013 0.000 2.390 58 E HA 0.216 4.561 4.350 -0.009 0.000 0.249 58 E C -0.637 175.952 176.600 -0.017 0.000 0.981 58 E CA -1.352 55.042 56.400 -0.010 0.000 0.860 58 E CB 0.883 30.582 29.700 -0.002 0.000 1.278 58 E HN -0.140 8.212 8.360 -0.013 0.000 0.416 59 S N 1.955 117.648 115.700 -0.012 0.000 3.636 59 S HA -0.368 4.097 4.470 -0.008 0.000 0.142 59 S C -1.492 173.098 174.600 -0.017 0.000 0.328 59 S CA 0.731 58.923 58.200 -0.012 0.000 1.415 59 S CB -1.001 62.192 63.200 -0.012 0.000 1.171 59 S HN 0.249 8.555 8.310 -0.008 0.000 0.260 60 D N 2.074 122.465 120.400 -0.014 0.000 2.414 60 D HA 0.064 4.691 4.640 -0.021 0.000 0.241 60 D C -1.091 175.209 176.300 -0.001 0.000 1.008 60 D CA -1.180 52.811 54.000 -0.014 0.000 1.001 60 D CB 1.791 42.580 40.800 -0.019 0.000 1.277 60 D HN -0.681 7.683 8.370 -0.010 0.000 0.538 61 S N -2.462 113.240 115.700 0.004 0.000 4.497 61 S HA -0.067 4.432 4.470 0.048 0.000 0.084 61 S C -1.281 173.317 174.600 -0.004 0.000 0.845 61 S CA -0.490 57.723 58.200 0.021 0.000 0.865 61 S CB -0.093 63.118 63.200 0.017 0.000 0.636 61 S HN 0.161 8.469 8.310 -0.003 0.000 0.773 62 E N 2.135 122.330 120.200 -0.008 0.000 2.285 62 E HA 0.694 4.947 4.350 -0.161 0.000 0.254 62 E C -0.109 176.475 176.600 -0.027 0.000 1.011 62 E CA -0.631 55.673 56.400 -0.161 0.000 0.873 62 E CB 0.552 29.998 29.700 -0.423 0.000 1.229 62 E HN 0.199 8.590 8.360 0.051 0.000 0.422 63 F N -3.193 116.762 119.950 0.010 0.000 2.182 63 F HA -0.303 4.229 4.527 0.008 0.000 0.318 63 F C -0.442 175.363 175.800 0.007 0.000 0.140 63 F CA 0.237 58.242 58.000 0.009 0.000 0.912 63 F CB -0.377 38.629 39.000 0.010 0.000 4.133 63 F HN 0.320 8.271 8.300 -0.583 0.000 0.139 64 G N -0.759 108.186 108.800 0.242 0.000 2.894 64 G HA2 0.034 4.050 3.960 0.095 0.000 0.202 64 G HA3 0.034 4.053 3.960 0.099 0.000 0.202 64 G C -1.076 173.882 174.900 0.097 0.000 1.130 64 G CA 0.510 45.683 45.100 0.122 0.000 0.820 64 G HN 0.308 8.790 8.290 0.319 0.000 0.647 65 D N -1.182 119.268 120.400 0.084 0.000 2.568 65 D HA 0.175 4.835 4.640 0.033 0.000 0.219 65 D C -0.093 176.203 176.300 -0.007 0.000 1.239 65 D CA -0.402 53.618 54.000 0.034 0.000 1.096 65 D CB 1.366 42.178 40.800 0.020 0.000 1.198 65 D HN -0.453 7.979 8.370 0.103 0.000 0.620 66 Q N -1.684 118.089 119.800 -0.045 0.000 2.442 66 Q HA 0.045 4.287 4.340 -0.163 0.000 0.228 66 Q C -0.152 175.761 176.000 -0.144 0.000 0.902 66 Q CA 1.046 56.782 55.803 -0.112 0.000 0.933 66 Q CB 1.290 29.981 28.738 -0.077 0.000 1.071 66 Q HN 0.514 8.768 8.270 -0.028 0.000 0.562 67 L N -1.678 119.497 121.223 -0.080 0.000 2.600 67 L HA 0.172 4.454 4.340 -0.097 0.000 0.213 67 L C -0.008 176.845 176.870 -0.028 0.000 1.045 67 L CA 0.375 55.175 54.840 -0.066 0.000 0.863 67 L CB 1.664 43.697 42.059 -0.043 0.000 1.189 67 L HN -0.220 7.980 8.230 -0.050 0.000 0.484 68 I N 0.000 120.567 120.570 -0.005 0.000 0.000 68 I HA 0.000 4.187 4.170 0.029 0.000 0.000 68 I CA 0.000 61.313 61.300 0.022 0.000 0.000 68 I CB 0.000 38.009 38.000 0.015 0.000 0.000 68 I HN 0.000 8.203 8.210 -0.011 0.000 0.000