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 2dsm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVENPMVINN WHDKLTETDV QIDFYGDEVT PVDDYVIDGG EIILRENLER DATA SEQUENCE YLREQLGFEF KNAQLEHHHH HH 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 4.469 4.480 -0.018 0.000 0.000 1 M C 0.000 176.288 176.300 -0.020 0.000 0.000 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.000 1 M CB 0.000 32.593 32.600 -0.012 0.000 0.000 2 V N 1.261 121.161 119.914 -0.024 0.000 3.158 2 V HA 0.797 4.901 4.120 -0.025 0.000 0.315 2 V C -1.620 174.458 176.094 -0.026 0.000 1.148 2 V CA -0.781 61.502 62.300 -0.028 0.000 1.042 2 V CB 2.545 34.345 31.823 -0.038 0.000 1.101 2 V HN 0.607 8.783 8.190 -0.025 0.000 0.448 3 E N 1.524 121.707 120.200 -0.028 0.000 2.299 3 E HA 0.371 4.708 4.350 -0.022 0.000 0.265 3 E C -2.251 174.330 176.600 -0.031 0.000 0.911 3 E CA -1.202 55.183 56.400 -0.025 0.000 0.789 3 E CB 2.599 32.287 29.700 -0.021 0.000 1.246 3 E HN 0.613 8.954 8.360 -0.031 0.000 0.427 4 N N 0.175 118.859 118.700 -0.027 0.000 2.599 4 N HA 0.153 4.872 4.740 -0.035 0.000 0.283 4 N C -1.952 173.544 175.510 -0.023 0.000 1.160 4 N CA -1.787 51.245 53.050 -0.030 0.000 0.869 4 N CB 0.541 39.009 38.487 -0.032 0.000 1.448 4 N HN -0.102 8.265 8.380 -0.022 0.000 0.535 5 P HA -0.092 4.319 4.420 -0.016 0.000 0.218 5 P C -0.782 176.508 177.300 -0.017 0.000 1.148 5 P CA 1.414 64.503 63.100 -0.019 0.000 0.822 5 P CB 0.403 32.091 31.700 -0.019 0.000 0.784 6 M N -6.242 113.346 119.600 -0.020 0.000 2.575 6 M HA 0.294 4.766 4.480 -0.014 0.000 0.284 6 M C -2.419 173.869 176.300 -0.020 0.000 1.253 6 M CA -0.921 54.369 55.300 -0.017 0.000 0.861 6 M CB 3.052 35.642 32.600 -0.017 0.000 1.733 6 M HN -0.794 7.466 8.290 -0.024 0.015 0.462 7 V N 2.679 122.584 119.914 -0.015 0.000 2.341 7 V HA -0.012 4.099 4.120 -0.015 0.000 0.248 7 V C -0.390 175.693 176.094 -0.017 0.000 1.107 7 V CA 0.121 62.413 62.300 -0.013 0.000 1.069 7 V CB -1.152 30.668 31.823 -0.006 0.000 1.177 7 V HN 0.117 8.300 8.190 -0.012 0.000 0.492 8 I N 3.471 124.024 120.570 -0.027 0.000 2.677 8 I HA 0.245 4.399 4.170 -0.028 0.000 0.305 8 I C -0.644 175.452 176.117 -0.034 0.000 0.988 8 I CA -1.075 60.203 61.300 -0.036 0.000 1.260 8 I CB 1.363 39.329 38.000 -0.056 0.000 1.410 8 I HN -0.478 7.713 8.210 -0.032 0.000 0.523 9 N N 3.844 122.526 118.700 -0.031 0.000 2.439 9 N HA -0.055 4.686 4.740 0.001 0.000 0.243 9 N C -0.786 174.691 175.510 -0.054 0.000 1.088 9 N CA -0.003 53.036 53.050 -0.017 0.000 0.940 9 N CB 0.031 38.519 38.487 0.002 0.000 1.180 9 N HN 0.220 8.582 8.380 -0.030 0.000 0.505 10 N N 6.025 124.686 118.700 -0.065 0.000 2.447 10 N HA 0.082 4.612 4.740 -0.351 0.000 0.271 10 N C 0.489 175.993 175.510 -0.011 0.000 1.226 10 N CA -0.493 52.445 53.050 -0.187 0.000 0.980 10 N CB 0.736 39.094 38.487 -0.215 0.000 1.206 10 N HN -0.123 8.246 8.380 -0.018 0.000 0.558 11 W N -0.828 120.502 121.300 0.050 0.000 2.338 11 W HA -0.251 4.438 4.660 0.049 0.000 0.304 11 W C 1.084 177.680 176.519 0.128 0.000 1.212 11 W CA 1.045 58.425 57.345 0.059 0.000 1.264 11 W CB -0.698 28.781 29.460 0.032 0.000 1.142 11 W HN 0.243 8.096 8.180 -0.546 0.000 0.512 12 H N -3.567 115.624 119.070 0.201 0.000 1.919 12 H HA -0.319 4.287 4.556 0.083 0.000 0.090 12 H C -0.681 174.722 175.328 0.124 0.000 0.609 12 H CA 2.373 58.491 56.048 0.116 0.000 1.845 12 H CB -0.873 28.932 29.762 0.072 0.000 2.174 12 H HN -0.202 8.208 8.280 0.232 0.009 0.951 13 D N 1.631 122.240 120.400 0.349 0.000 2.964 13 D HA 0.295 5.031 4.640 0.160 0.000 0.234 13 D C -1.437 174.943 176.300 0.132 0.000 1.223 13 D CA -0.149 53.974 54.000 0.205 0.000 0.889 13 D CB 2.614 43.537 40.800 0.205 0.000 1.609 13 D HN 0.017 8.611 8.370 0.372 0.000 0.523 14 K N 2.324 122.769 120.400 0.075 0.000 2.523 14 K HA 0.479 4.820 4.320 0.035 0.000 0.257 14 K C -1.587 175.011 176.600 -0.004 0.000 0.932 14 K CA -0.247 56.058 56.287 0.029 0.000 0.812 14 K CB 1.657 34.162 32.500 0.007 0.000 1.326 14 K HN 0.080 8.368 8.250 0.063 0.000 0.433 15 L N 1.178 122.395 121.223 -0.010 0.000 2.309 15 L HA 0.571 4.896 4.340 -0.025 0.000 0.261 15 L C -1.087 175.767 176.870 -0.027 0.000 1.021 15 L CA -1.392 53.437 54.840 -0.019 0.000 0.823 15 L CB 1.947 44.000 42.059 -0.009 0.000 1.366 15 L HN -0.000 8.227 8.230 -0.004 0.000 0.423 16 T N -1.540 112.996 114.554 -0.030 0.000 2.875 16 T HA 0.159 4.488 4.350 -0.035 0.000 0.284 16 T C -0.188 174.496 174.700 -0.026 0.000 0.995 16 T CA -0.735 61.346 62.100 -0.032 0.000 1.060 16 T CB 1.023 69.869 68.868 -0.036 0.000 0.967 16 T HN -0.100 8.123 8.240 -0.029 0.000 0.476 17 E N 4.691 124.874 120.200 -0.028 0.000 2.351 17 E HA -0.034 4.302 4.350 -0.024 0.000 0.266 17 E C 0.577 177.162 176.600 -0.024 0.000 1.031 17 E CA 0.216 56.600 56.400 -0.026 0.000 0.911 17 E CB -0.007 29.674 29.700 -0.031 0.000 0.986 17 E HN 0.259 8.601 8.360 -0.030 0.000 0.446 18 T N 4.886 119.428 114.554 -0.021 0.000 2.588 18 T HA -0.228 4.111 4.350 -0.018 0.000 0.261 18 T C 0.609 175.298 174.700 -0.018 0.000 1.069 18 T CA 2.654 64.744 62.100 -0.018 0.000 1.172 18 T CB 0.283 69.142 68.868 -0.015 0.000 0.863 18 T HN 0.235 8.463 8.240 -0.020 0.000 0.408 19 D N -1.874 118.514 120.400 -0.020 0.000 2.651 19 D HA 0.092 4.720 4.640 -0.020 0.000 0.280 19 D C -1.574 174.707 176.300 -0.031 0.000 1.496 19 D CA -0.252 53.736 54.000 -0.021 0.000 0.792 19 D CB 0.344 41.136 40.800 -0.013 0.000 1.144 19 D HN -0.329 8.028 8.370 -0.020 0.000 0.470 20 V N 1.432 121.325 119.914 -0.036 0.000 2.470 20 V HA -0.074 4.013 4.120 -0.054 0.000 0.276 20 V C -0.370 175.684 176.094 -0.067 0.000 1.040 20 V CA 0.400 62.670 62.300 -0.050 0.000 1.008 20 V CB 0.260 32.057 31.823 -0.043 0.000 0.990 20 V HN -0.601 7.570 8.190 -0.031 0.000 0.477 21 Q N 6.803 126.542 119.800 -0.101 0.000 2.235 21 Q HA 0.203 4.488 4.340 -0.093 0.000 0.250 21 Q C -1.467 174.448 176.000 -0.143 0.000 0.909 21 Q CA -0.972 54.753 55.803 -0.130 0.000 0.910 21 Q CB 1.678 30.297 28.738 -0.197 0.000 1.223 21 Q HN 0.211 8.414 8.270 -0.112 0.000 0.432 22 I N 1.695 122.199 120.570 -0.110 0.000 2.562 22 I HA 0.127 4.237 4.170 -0.099 0.000 0.301 22 I C -0.953 175.117 176.117 -0.078 0.000 1.003 22 I CA -1.507 59.739 61.300 -0.090 0.000 1.127 22 I CB 2.269 40.232 38.000 -0.061 0.000 1.304 22 I HN 0.242 8.398 8.210 -0.090 0.000 0.446 23 D N 1.947 122.320 120.400 -0.044 0.000 2.398 23 D HA -0.119 4.627 4.640 0.004 -0.103 0.247 23 D C 0.777 177.115 176.300 0.063 0.000 1.227 23 D CA -0.522 53.494 54.000 0.026 0.000 0.980 23 D CB 0.876 41.729 40.800 0.088 0.000 1.106 23 D HN -0.225 8.121 8.370 -0.040 0.000 0.493 24 F N 0.805 120.711 119.950 -0.073 0.000 2.161 24 F HA -0.330 4.105 4.527 -0.154 0.000 0.300 24 F C 0.236 175.934 175.800 -0.171 0.000 1.089 24 F CA 2.856 60.748 58.000 -0.181 0.000 1.282 24 F CB 0.485 39.242 39.000 -0.404 0.000 1.010 24 F HN 0.452 8.785 8.300 0.194 0.084 0.485 25 Y N -3.111 117.173 120.300 -0.027 0.000 2.544 25 Y HA -0.045 4.405 4.550 -0.166 0.000 0.286 25 Y C 0.100 175.935 175.900 -0.109 0.000 1.141 25 Y CA 0.637 58.694 58.100 -0.072 0.000 1.299 25 Y CB 0.283 38.773 38.460 0.050 0.000 1.030 25 Y HN -0.611 8.191 8.280 0.428 -0.265 0.543 26 G N -1.409 107.400 108.800 0.015 0.000 2.255 26 G HA2 -0.447 3.483 3.960 -0.049 0.000 0.239 26 G HA3 -0.447 3.482 3.960 -0.051 0.000 0.239 26 G C -0.643 174.262 174.900 0.008 0.000 1.083 26 G CA -0.019 45.066 45.100 -0.024 0.000 0.826 26 G HN -0.500 7.750 8.290 0.031 0.059 0.493 27 D N 0.776 121.192 120.400 0.026 0.000 2.373 27 D HA 0.071 4.717 4.640 0.009 0.000 0.265 27 D C -0.502 175.790 176.300 -0.012 0.000 1.316 27 D CA 0.879 54.885 54.000 0.011 0.000 1.005 27 D CB 1.832 42.642 40.800 0.016 0.000 0.936 27 D HN 0.204 9.006 8.370 0.047 -0.404 0.299 28 E N -2.168 118.019 120.200 -0.022 0.000 3.127 28 E HA 0.038 4.356 4.350 -0.053 0.000 0.338 28 E C -1.935 174.629 176.600 -0.060 0.000 1.049 28 E CA -0.087 56.287 56.400 -0.043 0.000 0.864 28 E CB 2.541 32.221 29.700 -0.033 0.000 1.247 28 E HN -0.103 8.249 8.360 -0.014 0.000 0.452 29 V N 7.891 127.740 119.914 -0.108 0.000 2.294 29 V HA 0.301 4.359 4.120 -0.102 0.000 0.272 29 V C -1.433 174.580 176.094 -0.135 0.000 1.027 29 V CA -0.985 61.219 62.300 -0.160 0.000 0.823 29 V CB 0.703 32.306 31.823 -0.367 0.000 1.030 29 V HN 0.464 8.584 8.190 -0.117 0.000 0.457 30 T N 3.690 118.205 114.554 -0.066 0.000 2.881 30 T HA 0.399 4.721 4.350 -0.047 0.000 0.278 30 T C -0.253 174.442 174.700 -0.008 0.000 0.982 30 T CA -3.511 58.567 62.100 -0.037 0.000 0.989 30 T CB 0.159 69.017 68.868 -0.016 0.000 1.058 30 T HN -0.072 8.142 8.240 -0.044 0.000 0.529 31 P HA -0.014 4.440 4.420 0.055 0.000 0.234 31 P C -1.035 176.290 177.300 0.042 0.000 1.167 31 P CA 1.454 64.575 63.100 0.033 0.000 0.763 31 P CB -0.044 31.669 31.700 0.021 0.000 0.835 32 V N -4.122 115.810 119.914 0.031 0.000 3.043 32 V HA 0.073 4.213 4.120 0.034 0.000 0.357 32 V C -1.539 174.578 176.094 0.038 0.000 1.372 32 V CA -0.753 61.566 62.300 0.031 0.000 1.214 32 V CB -0.294 31.540 31.823 0.018 0.000 1.224 32 V HN -0.617 7.505 8.190 0.020 0.079 0.507 33 D N 0.648 121.084 120.400 0.060 0.000 2.646 33 D HA 0.106 4.780 4.640 0.055 0.000 0.245 33 D C -1.441 174.945 176.300 0.144 0.000 1.099 33 D CA -1.071 52.973 54.000 0.074 0.000 0.849 33 D CB 2.622 43.450 40.800 0.048 0.000 1.448 33 D HN -0.553 7.775 8.370 0.071 0.085 0.489 34 D N 4.102 124.574 120.400 0.120 0.000 2.277 34 D HA 0.306 5.019 4.640 0.122 0.000 0.249 34 D C -1.044 175.374 176.300 0.197 0.000 1.134 34 D CA -0.085 53.988 54.000 0.122 0.000 0.863 34 D CB 1.084 41.914 40.800 0.050 0.000 1.143 34 D HN 0.181 8.601 8.370 0.083 0.000 0.458 35 Y N -0.983 119.320 120.300 0.005 0.000 2.677 35 Y HA 0.498 5.184 4.550 0.009 -0.131 0.334 35 Y C -2.287 173.618 175.900 0.007 0.000 1.154 35 Y CA -1.988 56.117 58.100 0.007 0.000 1.070 35 Y CB 2.599 41.063 38.460 0.007 0.000 1.294 35 Y HN -0.014 8.290 8.280 0.040 0.000 0.475 36 V N 0.570 120.475 119.914 -0.015 0.000 2.760 36 V HA 0.317 4.256 4.120 -0.301 0.000 0.309 36 V C -1.399 174.709 176.094 0.024 0.000 1.077 36 V CA -1.230 61.004 62.300 -0.111 0.000 0.910 36 V CB 3.899 35.706 31.823 -0.027 0.000 1.008 36 V HN 0.831 9.137 8.190 0.194 0.000 0.424 37 I N 5.852 126.408 120.570 -0.022 0.000 2.304 37 I HA 0.319 4.756 4.170 0.105 -0.203 0.291 37 I C -0.708 175.436 176.117 0.045 0.000 1.018 37 I CA -0.722 60.613 61.300 0.057 0.000 1.260 37 I CB 1.020 39.061 38.000 0.068 0.000 1.390 37 I HN 0.363 8.498 8.210 -0.127 0.000 0.475 38 D N 8.250 128.698 120.400 0.079 0.000 2.494 38 D HA 0.069 4.804 4.640 0.158 0.000 0.217 38 D C 0.623 177.000 176.300 0.129 0.000 1.153 38 D CA -1.251 52.841 54.000 0.152 0.000 0.954 38 D CB -0.562 40.399 40.800 0.268 0.000 1.034 38 D HN 0.193 8.595 8.370 0.054 0.000 0.518 39 G N 6.101 114.952 108.800 0.084 0.000 2.396 39 G HA2 -0.311 3.650 3.960 0.003 0.000 0.242 39 G HA3 -0.311 3.653 3.960 0.059 0.031 0.242 39 G C -0.323 174.591 174.900 0.024 0.000 1.069 39 G CA 0.844 45.970 45.100 0.043 0.000 0.633 39 G HN 0.031 8.352 8.290 0.051 0.000 0.517 40 G N -1.004 107.820 108.800 0.041 0.000 4.142 40 G HA2 -0.087 3.894 3.960 0.035 0.000 0.200 40 G HA3 -0.087 3.895 3.960 0.036 0.000 0.200 40 G C -1.059 173.872 174.900 0.051 0.000 0.811 40 G CA -0.096 45.028 45.100 0.040 0.000 0.855 40 G HN -0.532 7.670 8.290 0.054 0.120 0.455 41 E N 1.470 121.698 120.200 0.046 0.000 2.313 41 E HA 0.144 4.528 4.350 0.057 0.000 0.272 41 E C -1.296 175.318 176.600 0.023 0.000 1.038 41 E CA -1.651 54.768 56.400 0.031 0.000 0.863 41 E CB 1.474 31.163 29.700 -0.018 0.000 1.060 41 E HN -0.675 7.715 8.360 0.049 0.000 0.402 42 I N 3.493 124.091 120.570 0.046 0.000 2.342 42 I HA -0.086 4.203 4.170 0.199 0.000 0.291 42 I C -1.117 175.031 176.117 0.052 0.000 1.010 42 I CA 0.106 61.466 61.300 0.100 0.000 1.308 42 I CB 1.020 39.041 38.000 0.035 0.000 1.400 42 I HN 0.237 8.478 8.210 0.052 0.000 0.488 43 I N 6.050 126.681 120.570 0.101 0.000 2.499 43 I HA 0.333 4.563 4.170 0.099 0.000 0.288 43 I C -1.572 174.644 176.117 0.165 0.000 1.048 43 I CA -1.710 59.635 61.300 0.076 0.000 1.062 43 I CB 3.543 41.514 38.000 -0.048 0.000 1.238 43 I HN 0.565 8.894 8.210 0.197 0.000 0.426 44 L N 6.130 127.435 121.223 0.137 0.000 2.453 44 L HA -0.094 4.352 4.340 0.177 0.000 0.272 44 L C 0.589 177.515 176.870 0.094 0.000 1.182 44 L CA 0.715 55.626 54.840 0.119 0.000 0.858 44 L CB 1.086 43.181 42.059 0.060 0.000 1.120 44 L HN 0.470 8.940 8.230 0.141 -0.155 0.474 45 R N 2.976 123.535 120.500 0.097 0.000 2.211 45 R HA -0.416 3.964 4.340 0.066 0.000 0.240 45 R C 2.319 178.638 176.300 0.033 0.000 1.144 45 R CA 2.621 58.758 56.100 0.062 0.000 0.992 45 R CB -0.514 29.817 30.300 0.052 0.000 0.869 45 R HN 0.159 8.505 8.270 0.126 0.000 0.462 46 E N -2.305 117.903 120.200 0.014 0.000 2.086 46 E HA -0.143 4.203 4.350 -0.007 0.000 0.190 46 E C 1.375 177.942 176.600 -0.054 0.000 0.975 46 E CA 2.431 58.821 56.400 -0.017 0.000 0.813 46 E CB -0.152 29.534 29.700 -0.025 0.000 0.768 46 E HN 0.352 8.667 8.360 0.022 0.058 0.457 47 N N -0.861 117.783 118.700 -0.093 0.000 2.398 47 N HA -0.014 4.564 4.740 -0.270 0.000 0.188 47 N C 1.615 177.098 175.510 -0.045 0.000 1.122 47 N CA 0.910 53.819 53.050 -0.235 0.000 0.866 47 N CB 0.024 38.176 38.487 -0.559 0.000 0.970 47 N HN -0.459 7.887 8.380 -0.056 0.000 0.462 48 L N 1.152 122.403 121.223 0.046 0.000 2.046 48 L HA -0.338 4.119 4.340 0.195 0.000 0.208 48 L C 0.797 177.752 176.870 0.141 0.000 1.077 48 L CA 3.820 58.737 54.840 0.129 0.000 0.747 48 L CB -0.179 41.938 42.059 0.097 0.000 0.896 48 L HN -0.230 7.898 8.230 0.023 0.117 0.432 49 E N -1.384 118.861 120.200 0.076 0.000 2.070 49 E HA -0.459 3.931 4.350 0.067 0.000 0.197 49 E C 2.141 178.788 176.600 0.079 0.000 1.004 49 E CA 3.555 59.994 56.400 0.064 0.000 0.805 49 E CB -0.694 29.025 29.700 0.032 0.000 0.744 49 E HN 0.105 8.493 8.360 0.046 0.000 0.451 50 R N -1.562 118.988 120.500 0.083 0.000 2.073 50 R HA -0.279 4.107 4.340 0.077 0.000 0.234 50 R C 2.127 178.540 176.300 0.188 0.000 1.134 50 R CA 2.745 58.913 56.100 0.114 0.000 0.952 50 R CB -0.712 29.644 30.300 0.093 0.000 0.850 50 R HN -0.453 7.845 8.270 0.048 0.000 0.433 51 Y N 0.779 121.169 120.300 0.150 0.000 2.242 51 Y HA -0.283 4.351 4.550 0.140 0.000 0.291 51 Y C 2.064 177.986 175.900 0.037 0.000 1.137 51 Y CA 3.595 61.776 58.100 0.135 0.000 1.181 51 Y CB 0.087 38.660 38.460 0.189 0.000 0.989 51 Y HN -0.518 7.912 8.280 0.369 0.071 0.527 52 L N -2.041 119.266 121.223 0.139 0.000 2.093 52 L HA -0.376 4.044 4.340 0.024 -0.065 0.208 52 L C 2.098 178.948 176.870 -0.032 0.000 1.085 52 L CA 3.036 57.904 54.840 0.047 0.000 0.755 52 L CB -0.427 41.688 42.059 0.093 0.000 0.904 52 L HN 0.562 8.817 8.230 0.216 0.104 0.435 53 R N -2.481 118.014 120.500 -0.008 0.000 2.189 53 R HA -0.212 4.115 4.340 -0.023 0.000 0.218 53 R C 1.392 177.653 176.300 -0.065 0.000 1.074 53 R CA 2.298 58.385 56.100 -0.023 0.000 0.991 53 R CB 0.113 30.416 30.300 0.005 0.000 0.883 53 R HN -0.420 7.869 8.270 0.032 0.000 0.457 54 E N -1.344 118.786 120.200 -0.117 0.000 2.030 54 E HA -0.091 4.191 4.350 -0.113 0.000 0.189 54 E C 1.085 177.530 176.600 -0.259 0.000 0.974 54 E CA 2.030 58.322 56.400 -0.179 0.000 0.807 54 E CB 0.190 29.757 29.700 -0.222 0.000 0.771 54 E HN -0.600 7.556 8.360 -0.105 0.141 0.451 55 Q N -2.266 117.284 119.800 -0.415 0.000 2.385 55 Q HA 0.014 4.175 4.340 -0.299 0.000 0.195 55 Q C 0.838 176.672 176.000 -0.277 0.000 0.977 55 Q CA 0.114 55.681 55.803 -0.393 0.000 0.856 55 Q CB 1.703 30.073 28.738 -0.613 0.000 0.986 55 Q HN 0.050 7.891 8.270 -0.527 0.113 0.558 56 L N -1.293 119.793 121.223 -0.229 0.000 3.829 56 L HA -0.297 4.035 4.340 -0.014 0.000 0.440 56 L C -0.250 176.338 176.870 -0.469 0.000 1.192 56 L CA 0.251 54.999 54.840 -0.153 0.000 0.848 56 L CB -0.567 41.450 42.059 -0.071 0.000 1.744 56 L HN -0.125 7.955 8.230 -0.251 0.000 0.920 57 G N -3.239 105.243 108.800 -0.529 0.000 3.528 57 G HA2 0.195 3.580 3.960 -0.959 0.000 0.266 57 G HA3 0.195 3.953 3.960 -0.337 0.000 0.266 57 G C -0.914 173.484 174.900 -0.837 0.000 1.004 57 G CA -0.559 44.109 45.100 -0.720 0.000 0.853 57 G HN -0.554 7.744 8.290 -0.305 -0.192 0.501 58 F N -3.712 116.134 119.950 -0.173 0.000 2.120 58 F HA -0.467 4.052 4.527 -0.149 -0.082 0.303 58 F C -0.584 175.056 175.800 -0.266 0.000 0.129 58 F CA 0.228 58.064 58.000 -0.273 0.000 0.873 58 F CB -1.368 37.334 39.000 -0.497 0.000 3.943 58 F HN -0.570 7.982 8.300 -0.167 -0.353 0.241 59 E N 2.895 123.044 120.200 -0.085 0.000 2.101 59 E HA 0.097 4.428 4.350 -0.031 0.000 0.260 59 E C -1.380 175.151 176.600 -0.116 0.000 0.897 59 E CA -0.823 55.534 56.400 -0.072 0.000 0.744 59 E CB -0.238 29.457 29.700 -0.008 0.000 1.140 59 E HN 0.072 8.401 8.360 -0.052 0.000 0.419 60 F N 6.160 126.150 119.950 0.068 0.000 2.371 60 F HA 0.180 4.755 4.527 0.079 0.000 0.363 60 F C 0.141 175.960 175.800 0.031 0.000 1.122 60 F CA -0.797 57.235 58.000 0.053 0.000 1.129 60 F CB 0.377 39.389 39.000 0.020 0.000 1.173 60 F HN 0.192 8.547 8.300 0.092 0.000 0.489 61 K N 4.817 125.354 120.400 0.229 0.000 2.238 61 K HA 0.268 4.657 4.320 0.115 0.000 0.239 61 K C -1.233 175.434 176.600 0.111 0.000 0.987 61 K CA -1.219 55.147 56.287 0.132 0.000 0.857 61 K CB 1.865 34.419 32.500 0.090 0.000 1.154 61 K HN 0.483 8.880 8.250 0.244 0.000 0.439 62 N N 0.002 118.741 118.700 0.066 0.000 3.157 62 N HA 0.216 4.982 4.740 0.043 0.000 0.291 62 N C -0.148 175.377 175.510 0.025 0.000 1.515 62 N CA -0.258 52.814 53.050 0.037 0.000 0.807 62 N CB 1.345 39.838 38.487 0.010 0.000 1.672 62 N HN -0.069 8.346 8.380 0.059 0.000 0.592 63 A N -0.146 122.676 122.820 0.004 0.000 1.972 63 A HA -0.145 4.197 4.320 0.038 0.000 0.219 63 A C 1.081 178.667 177.584 0.005 0.000 1.169 63 A CA 1.817 53.861 52.037 0.011 0.000 0.635 63 A CB 0.239 19.228 19.000 -0.018 0.000 0.810 63 A HN 0.382 8.522 8.150 -0.015 0.000 0.446 64 Q N -4.770 115.023 119.800 -0.013 0.000 2.905 64 Q HA -0.290 4.045 4.340 -0.008 0.000 0.188 64 Q C 0.356 176.349 176.000 -0.012 0.000 2.676 64 Q CA 1.723 57.523 55.803 -0.006 0.000 0.553 64 Q CB -1.122 27.623 28.738 0.011 0.000 0.513 64 Q HN 0.206 8.439 8.270 -0.025 0.022 0.638 65 L N 0.791 122.010 121.223 -0.007 0.000 2.042 65 L HA -0.099 4.245 4.340 0.007 0.000 0.210 65 L C 0.081 176.930 176.870 -0.036 0.000 1.076 65 L CA 2.219 57.057 54.840 -0.002 0.000 0.749 65 L CB -0.281 41.796 42.059 0.030 0.000 0.893 65 L HN 0.024 8.127 8.230 0.005 0.130 0.432 66 E N -1.514 118.618 120.200 -0.113 0.000 2.414 66 E HA -0.229 3.906 4.350 -0.357 0.000 0.173 66 E C -0.940 175.551 176.600 -0.182 0.000 1.551 66 E CA 0.253 56.532 56.400 -0.202 0.000 0.661 66 E CB -1.216 28.432 29.700 -0.087 0.000 1.108 66 E HN 0.027 8.300 8.360 -0.117 0.016 0.365 67 H N -1.682 117.334 119.070 -0.090 0.000 2.975 67 H HA -0.062 4.363 4.556 -0.220 0.000 0.303 67 H C 0.197 175.445 175.328 -0.134 0.000 1.023 67 H CA -0.547 55.404 56.048 -0.163 0.000 1.473 67 H CB 0.002 29.673 29.762 -0.152 0.000 1.498 67 H HN -0.126 7.731 8.280 -0.705 0.000 0.549 68 H N 6.068 125.217 119.070 0.131 0.000 3.195 68 H HA -0.021 4.767 4.556 0.145 -0.145 0.241 68 H C -1.058 174.440 175.328 0.284 0.000 1.823 68 H CA -1.440 54.714 56.048 0.176 0.000 1.466 68 H CB -2.454 27.420 29.762 0.186 0.000 1.819 68 H HN 0.434 8.397 8.280 -0.529 0.000 0.575 69 H N 1.164 120.405 119.070 0.285 0.000 1.452 69 H HA -0.469 4.243 4.556 0.260 0.000 0.090 69 H C 0.407 175.936 175.328 0.335 0.000 0.987 69 H CA 2.919 59.130 56.048 0.272 0.000 1.901 69 H CB -0.809 29.077 29.762 0.206 0.000 2.257 69 H HN 0.448 8.644 8.280 -0.029 0.066 0.961 70 H N -2.504 116.796 119.070 0.383 0.000 3.640 70 H HA 0.189 4.904 4.556 0.265 0.000 0.240 70 H C 1.095 176.633 175.328 0.350 0.000 1.003 70 H CA 0.273 56.492 56.048 0.285 0.000 1.082 70 H CB 1.271 31.135 29.762 0.170 0.000 1.327 70 H HN -0.253 8.360 8.280 0.556 0.000 0.692 71 H N -1.403 117.788 119.070 0.202 0.000 4.843 71 H HA -0.360 4.245 4.556 0.082 0.000 0.075 71 H C -1.272 174.117 175.328 0.102 0.000 0.584 71 H CA 2.103 58.204 56.048 0.088 0.000 1.038 71 H CB -0.699 29.060 29.762 -0.005 0.000 0.452 71 H HN 0.305 8.797 8.280 0.355 0.000 0.765 72 H N 0.000 119.115 119.070 0.075 0.000 2.539 72 H HA 0.000 4.585 4.556 0.048 0.000 0.296 72 H CA 0.000 56.079 56.048 0.052 0.000 1.023 72 H CB 0.000 29.790 29.762 0.047 0.000 1.292 72 H HN 0.000 8.236 8.280 0.081 0.092 0.496