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 4gat_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKNGEQNGPT TCTNCFTQTT PLWRRNPEGQ PLCNACGLFL KLHGVVRPLS DATA SEQUENCE LKTDVIKKRN RNSANS 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 4.471 4.480 -0.014 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 K N 3.480 123.872 120.400 -0.014 0.000 2.245 2 K HA -0.084 4.227 4.320 -0.015 0.000 0.281 2 K C -1.011 175.581 176.600 -0.013 0.000 1.079 2 K CA 0.681 56.960 56.287 -0.013 0.000 1.000 2 K CB -0.671 31.823 32.500 -0.010 0.000 1.038 2 K HN 0.289 8.532 8.250 -0.012 0.000 0.430 3 N N 2.818 121.509 118.700 -0.016 0.000 1.863 3 N HA 0.035 4.768 4.740 -0.012 0.000 0.241 3 N C -0.937 174.561 175.510 -0.020 0.000 1.395 3 N CA -0.107 52.933 53.050 -0.016 0.000 0.765 3 N CB 1.766 40.244 38.487 -0.016 0.000 1.120 3 N HN -0.004 8.364 8.380 -0.019 0.000 0.510 4 G N 0.576 109.361 108.800 -0.025 0.000 2.393 4 G HA2 -0.367 3.570 3.960 -0.039 0.000 0.299 4 G HA3 -0.367 3.576 3.960 -0.028 0.000 0.299 4 G C -0.611 174.265 174.900 -0.039 0.000 0.990 4 G CA 1.254 46.335 45.100 -0.033 0.000 1.118 4 G HN -0.476 7.800 8.290 -0.024 0.000 0.513 5 E N -2.377 117.798 120.200 -0.041 0.000 3.011 5 E HA 0.223 4.542 4.350 -0.051 0.000 0.315 5 E C -0.751 175.822 176.600 -0.046 0.000 1.176 5 E CA -0.780 55.594 56.400 -0.042 0.000 0.819 5 E CB 0.767 30.450 29.700 -0.027 0.000 1.508 5 E HN -0.213 8.136 8.360 -0.038 -0.012 0.381 6 Q N 0.648 120.410 119.800 -0.063 0.000 2.197 6 Q HA -0.341 3.969 4.340 -0.048 0.000 0.211 6 Q C 0.421 176.395 176.000 -0.043 0.000 0.993 6 Q CA 2.698 58.467 55.803 -0.057 0.000 0.883 6 Q CB -0.152 28.538 28.738 -0.079 0.000 0.916 6 Q HN 0.574 8.796 8.270 -0.080 0.000 0.418 7 N N -6.306 112.367 118.700 -0.044 0.000 2.354 7 N HA -0.005 4.723 4.740 -0.020 0.000 0.253 7 N C -0.547 174.948 175.510 -0.024 0.000 1.096 7 N CA 0.302 53.336 53.050 -0.027 0.000 0.820 7 N CB 3.338 41.813 38.487 -0.020 0.000 1.610 7 N HN -0.133 8.204 8.380 -0.057 0.009 0.501 8 G N 0.231 109.009 108.800 -0.036 0.000 4.444 8 G HA2 -0.113 3.829 3.960 -0.030 0.000 0.158 8 G HA3 -0.113 3.837 3.960 -0.016 0.000 0.158 8 G C -2.876 171.998 174.900 -0.043 0.000 1.789 8 G CA 0.426 45.508 45.100 -0.030 0.000 0.886 8 G HN -0.164 8.095 8.290 -0.053 0.000 0.284 9 P HA 0.255 4.652 4.420 -0.038 0.000 0.294 9 P C -1.395 175.832 177.300 -0.122 0.000 1.389 9 P CA -1.120 61.954 63.100 -0.043 0.000 0.875 9 P CB -0.120 31.589 31.700 0.016 0.000 1.018 10 T N 8.259 122.658 114.554 -0.258 0.000 2.738 10 T HA -0.127 4.172 4.350 -0.380 -0.177 0.277 10 T C -0.411 173.961 174.700 -0.546 0.000 0.981 10 T CA 2.552 64.342 62.100 -0.516 0.000 1.211 10 T CB 0.187 68.522 68.868 -0.889 0.000 0.932 10 T HN 0.228 8.330 8.240 -0.231 0.000 0.522 11 T N 6.720 121.106 114.554 -0.280 0.000 2.856 11 T HA 0.233 4.691 4.350 0.181 0.000 0.283 11 T C -1.160 173.559 174.700 0.031 0.000 1.008 11 T CA -0.606 61.489 62.100 -0.009 0.000 0.997 11 T CB 2.548 71.451 68.868 0.058 0.000 0.992 11 T HN -0.491 7.609 8.240 -0.234 0.000 0.454 12 C N 7.288 126.723 119.300 0.225 0.000 2.619 12 C HA 0.003 4.576 4.460 0.189 0.000 0.389 12 C C 1.693 176.540 174.990 -0.239 0.000 1.314 12 C CA -0.155 58.930 59.018 0.111 0.000 1.678 12 C CB -1.137 26.680 27.740 0.130 0.000 2.398 12 C HN 0.746 9.190 8.230 0.358 0.000 0.582 13 T N 9.708 124.129 114.554 -0.222 0.000 3.098 13 T HA -0.223 3.808 4.350 -0.531 0.000 0.266 13 T C 0.200 174.640 174.700 -0.433 0.000 1.145 13 T CA 2.905 64.786 62.100 -0.366 0.000 1.092 13 T CB -0.336 68.430 68.868 -0.171 0.000 0.908 13 T HN 0.314 8.494 8.240 -0.101 0.000 0.526 14 N N 0.806 119.322 118.700 -0.306 0.000 2.482 14 N HA 0.044 4.687 4.740 -0.161 0.000 0.179 14 N C 0.140 175.541 175.510 -0.181 0.000 1.039 14 N CA 1.041 53.976 53.050 -0.192 0.000 0.884 14 N CB 1.342 39.785 38.487 -0.074 0.000 1.113 14 N HN 0.122 8.287 8.380 -0.220 0.084 0.440 15 C N -4.575 114.620 119.300 -0.175 0.000 3.642 15 C HA 0.445 4.993 4.460 0.147 0.000 0.305 15 C C -0.303 174.798 174.990 0.185 0.000 1.492 15 C CA -1.404 57.635 59.018 0.035 0.000 1.809 15 C CB 0.630 28.385 27.740 0.025 0.000 2.639 15 C HN -0.867 7.252 8.230 -0.186 0.000 0.672 16 F N -2.862 117.128 119.950 0.066 0.000 2.987 16 F HA -0.456 4.188 4.527 0.095 -0.061 0.309 16 F C -0.058 175.799 175.800 0.094 0.000 0.724 16 F CA 1.643 59.690 58.000 0.078 0.000 1.079 16 F CB -2.734 36.294 39.000 0.046 0.000 1.432 16 F HN 0.372 8.241 8.300 -0.558 0.096 0.351 17 T N 0.563 115.234 114.554 0.195 0.000 2.916 17 T HA -0.110 4.318 4.350 0.130 0.000 0.303 17 T C 0.682 175.495 174.700 0.189 0.000 1.025 17 T CA 1.240 63.418 62.100 0.130 0.000 1.142 17 T CB 1.009 69.886 68.868 0.016 0.000 0.947 17 T HN -0.754 7.486 8.240 0.132 0.080 0.544 18 Q N 5.695 125.597 119.800 0.169 0.000 2.352 18 Q HA 0.183 4.787 4.340 0.439 0.000 0.212 18 Q C -0.289 175.802 176.000 0.151 0.000 0.888 18 Q CA 0.715 56.668 55.803 0.250 0.000 0.934 18 Q CB 0.870 29.718 28.738 0.183 0.000 1.093 18 Q HN 0.290 8.634 8.270 0.122 0.000 0.523 19 T N 2.542 117.107 114.554 0.018 0.000 2.749 19 T HA 0.197 4.536 4.350 -0.018 0.000 0.287 19 T C -1.620 172.960 174.700 -0.200 0.000 0.970 19 T CA 0.262 62.330 62.100 -0.054 0.000 0.980 19 T CB 0.431 69.282 68.868 -0.028 0.000 0.924 19 T HN -0.537 7.674 8.240 0.018 0.041 0.456 20 T N 5.260 119.637 114.554 -0.295 0.000 2.957 20 T HA 0.312 4.490 4.350 -0.287 0.000 0.336 20 T C -2.118 172.377 174.700 -0.341 0.000 1.462 20 T CA -2.852 58.998 62.100 -0.416 0.000 1.073 20 T CB 2.205 70.592 68.868 -0.803 0.000 1.319 20 T HN 0.033 8.144 8.240 -0.215 0.000 0.485 21 P HA 0.186 4.543 4.420 -0.105 0.000 0.235 21 P C -1.398 175.815 177.300 -0.144 0.000 1.177 21 P CA 0.233 63.247 63.100 -0.144 0.000 0.785 21 P CB 0.677 32.321 31.700 -0.093 0.000 0.885 22 L N -1.717 119.371 121.223 -0.226 0.000 2.543 22 L HA 0.361 4.672 4.340 -0.049 0.000 0.265 22 L C -2.380 174.374 176.870 -0.193 0.000 0.945 22 L CA 0.274 55.036 54.840 -0.130 0.000 0.869 22 L CB 2.269 44.296 42.059 -0.053 0.000 1.294 22 L HN -0.842 7.168 8.230 -0.305 0.036 0.405 23 W N 6.450 127.753 121.300 0.004 0.000 2.335 23 W HA 0.083 4.743 4.660 -0.000 0.000 0.306 23 W C -0.585 175.934 176.519 0.001 0.000 1.216 23 W CA -0.028 57.317 57.345 0.001 0.000 1.237 23 W CB 0.680 30.139 29.460 -0.002 0.000 1.243 23 W HN 0.143 8.441 8.180 0.196 0.000 0.493 24 R N 2.056 122.699 120.500 0.238 0.000 2.810 24 R HA 0.478 4.892 4.340 0.122 0.000 0.245 24 R C -1.328 175.062 176.300 0.149 0.000 1.168 24 R CA -2.177 54.010 56.100 0.144 0.000 1.096 24 R CB 2.900 33.250 30.300 0.084 0.000 1.259 24 R HN 0.650 8.873 8.270 0.228 0.184 0.518 25 R N -3.058 117.498 120.500 0.093 0.000 2.774 25 R HA 0.503 5.077 4.340 0.076 -0.189 0.272 25 R C -1.529 174.800 176.300 0.047 0.000 1.000 25 R CA -1.599 54.542 56.100 0.068 0.000 0.906 25 R CB 2.555 32.884 30.300 0.048 0.000 1.227 25 R HN 0.168 8.483 8.270 0.076 0.000 0.468 26 N N -0.067 118.654 118.700 0.034 0.000 2.518 26 N HA 0.383 5.143 4.740 0.033 0.000 0.283 26 N C -0.497 175.025 175.510 0.020 0.000 1.119 26 N CA -2.078 50.989 53.050 0.028 0.000 0.983 26 N CB 2.385 40.884 38.487 0.020 0.000 1.139 26 N HN 0.794 9.055 8.380 0.029 0.137 0.465 27 P HA -0.190 4.237 4.420 0.013 0.000 0.222 27 P C -0.581 176.725 177.300 0.010 0.000 1.139 27 P CA 1.863 64.971 63.100 0.013 0.000 0.790 27 P CB -0.050 31.657 31.700 0.012 0.000 0.757 28 E N -4.476 115.729 120.200 0.010 0.000 2.463 28 E HA -0.006 4.347 4.350 0.005 0.000 0.193 28 E C 0.787 177.389 176.600 0.002 0.000 1.041 28 E CA -0.439 55.964 56.400 0.006 0.000 0.879 28 E CB -0.078 29.626 29.700 0.006 0.000 0.997 28 E HN -0.646 7.824 8.360 0.012 -0.103 0.478 29 G N -0.866 107.936 108.800 0.004 0.000 2.159 29 G HA2 -0.424 3.536 3.960 0.001 0.000 0.256 29 G HA3 -0.424 3.533 3.960 -0.004 0.000 0.256 29 G C -0.524 174.373 174.900 -0.005 0.000 0.977 29 G CA 0.307 45.406 45.100 -0.001 0.000 0.652 29 G HN 0.555 8.666 8.290 0.008 0.183 0.531 30 Q N 0.424 120.223 119.800 -0.002 0.000 2.267 30 Q HA 0.338 4.666 4.340 -0.020 0.000 0.255 30 Q C -2.100 173.900 176.000 -0.000 0.000 0.923 30 Q CA -3.299 52.498 55.803 -0.010 0.000 0.925 30 Q CB 0.207 28.938 28.738 -0.012 0.000 1.195 30 Q HN -0.498 7.715 8.270 0.002 0.058 0.417 31 P HA 0.070 4.517 4.420 0.044 0.000 0.275 31 P C -1.812 175.536 177.300 0.080 0.000 1.227 31 P CA 0.112 63.226 63.100 0.022 0.000 0.781 31 P CB 0.741 32.407 31.700 -0.057 0.000 0.906 32 L N 0.097 121.420 121.223 0.166 0.000 2.327 32 L HA 0.590 5.008 4.340 0.129 0.000 0.258 32 L C 0.523 177.559 176.870 0.278 0.000 1.024 32 L CA -2.117 52.824 54.840 0.167 0.000 0.825 32 L CB 4.568 46.683 42.059 0.093 0.000 1.386 32 L HN 0.925 9.159 8.230 0.191 0.111 0.417 33 C N -0.773 118.598 119.300 0.119 0.000 1.719 33 C HA 0.162 4.437 4.460 -0.308 0.000 0.292 33 C C 1.218 176.129 174.990 -0.132 0.000 3.002 33 C CA -0.540 58.379 59.018 -0.165 0.000 1.822 33 C CB 0.717 28.265 27.740 -0.319 0.000 2.192 33 C HN 0.300 8.572 8.230 0.069 0.000 0.323 34 N N 2.605 121.181 118.700 -0.207 0.000 2.176 34 N HA -0.188 4.559 4.740 -0.082 -0.056 0.187 34 N C 2.011 177.502 175.510 -0.032 0.000 1.043 34 N CA 2.830 55.814 53.050 -0.111 0.000 0.851 34 N CB -1.530 36.873 38.487 -0.139 0.000 1.018 34 N HN -0.083 8.117 8.380 -0.300 0.000 0.436 35 A N 0.497 123.299 122.820 -0.031 0.000 1.902 35 A HA -0.184 4.175 4.320 0.065 0.000 0.217 35 A C 2.259 179.891 177.584 0.080 0.000 1.181 35 A CA 2.800 54.857 52.037 0.033 0.000 0.623 35 A CB -0.775 18.227 19.000 0.003 0.000 0.818 35 A HN 0.177 8.285 8.150 -0.071 0.000 0.443 36 C N -2.697 116.625 119.300 0.037 0.000 2.413 36 C HA -0.391 4.113 4.460 0.074 0.000 0.277 36 C C 2.647 177.700 174.990 0.105 0.000 1.228 36 C CA 4.588 63.645 59.018 0.064 0.000 1.731 36 C CB -1.678 26.077 27.740 0.025 0.000 2.042 36 C HN -0.281 7.946 8.230 -0.004 0.000 0.468 37 G N -0.946 107.900 108.800 0.076 0.000 2.418 37 G HA2 -0.300 3.705 3.960 0.076 0.000 0.217 37 G HA3 -0.300 3.699 3.960 0.065 0.000 0.217 37 G C 1.280 176.230 174.900 0.083 0.000 1.158 37 G CA 2.012 47.157 45.100 0.076 0.000 0.771 37 G HN -0.425 7.897 8.290 0.055 0.000 0.545 38 L N 1.054 122.329 121.223 0.086 0.000 2.056 38 L HA -0.272 4.097 4.340 0.048 0.000 0.207 38 L C 1.965 178.910 176.870 0.125 0.000 1.078 38 L CA 2.588 57.477 54.840 0.081 0.000 0.749 38 L CB 0.018 42.120 42.059 0.072 0.000 0.901 38 L HN -0.402 7.874 8.230 0.076 0.000 0.433 39 F N 0.232 120.222 119.950 0.068 0.000 2.118 39 F HA -0.250 4.437 4.527 0.266 0.000 0.293 39 F C 1.435 177.342 175.800 0.180 0.000 1.102 39 F CA 3.940 62.017 58.000 0.128 0.000 1.247 39 F CB 0.675 39.650 39.000 -0.041 0.000 1.017 39 F HN 0.498 8.841 8.300 0.277 0.122 0.475 40 L N 0.481 121.941 121.223 0.395 0.000 2.012 40 L HA -0.415 4.162 4.340 0.394 0.000 0.210 40 L C 1.474 178.423 176.870 0.131 0.000 1.073 40 L CA 3.898 58.906 54.840 0.281 0.000 0.748 40 L CB -0.208 41.958 42.059 0.179 0.000 0.891 40 L HN 0.502 8.843 8.230 0.360 0.105 0.431 41 K N -1.674 118.775 120.400 0.081 0.000 2.026 41 K HA -0.310 4.024 4.320 0.024 0.000 0.208 41 K C 2.063 178.639 176.600 -0.040 0.000 1.048 41 K CA 2.934 59.233 56.287 0.021 0.000 0.929 41 K CB -0.176 32.334 32.500 0.016 0.000 0.713 41 K HN -0.721 7.588 8.250 0.100 0.000 0.439 42 L N -3.556 117.614 121.223 -0.089 0.000 2.093 42 L HA -0.256 3.959 4.340 -0.208 0.000 0.208 42 L C 2.293 178.901 176.870 -0.437 0.000 1.085 42 L CA 2.235 56.919 54.840 -0.259 0.000 0.755 42 L CB 0.222 42.081 42.059 -0.334 0.000 0.904 42 L HN -0.651 7.556 8.230 -0.039 0.000 0.435 43 H N -3.605 115.242 119.070 -0.371 0.000 2.451 43 H HA 0.081 4.486 4.556 -0.251 0.000 0.294 43 H C 1.149 176.430 175.328 -0.078 0.000 1.028 43 H CA 1.121 57.002 56.048 -0.279 0.000 1.349 43 H CB 0.761 30.277 29.762 -0.409 0.000 1.444 43 H HN 0.237 8.353 8.280 -0.098 0.106 0.538 44 G N -0.630 108.221 108.800 0.085 0.000 2.168 44 G HA2 -0.432 3.611 3.960 0.064 0.000 0.257 44 G HA3 -0.432 3.545 3.960 0.029 0.000 0.257 44 G C -1.259 173.698 174.900 0.095 0.000 0.997 44 G CA 1.061 46.201 45.100 0.067 0.000 0.708 44 G HN 0.493 8.717 8.290 0.095 0.123 0.520 45 V N -4.845 115.162 119.914 0.155 0.000 3.007 45 V HA 0.332 4.508 4.120 0.092 0.000 0.311 45 V C -0.379 175.799 176.094 0.141 0.000 1.120 45 V CA -2.716 59.663 62.300 0.131 0.000 0.980 45 V CB 2.760 34.662 31.823 0.132 0.000 1.033 45 V HN -0.813 7.474 8.190 0.226 0.038 0.429 46 V N 0.876 120.844 119.914 0.089 0.000 3.388 46 V HA -0.176 3.979 4.120 0.059 0.000 0.301 46 V C -0.206 175.918 176.094 0.049 0.000 1.160 46 V CA 1.045 63.381 62.300 0.061 0.000 1.277 46 V CB 0.221 32.066 31.823 0.037 0.000 1.018 46 V HN 0.133 8.366 8.190 0.073 0.000 0.504 47 R N 2.908 123.402 120.500 -0.009 0.000 2.515 47 R HA 0.361 4.660 4.340 -0.067 0.000 0.278 47 R C -2.700 173.532 176.300 -0.115 0.000 1.107 47 R CA -2.282 53.761 56.100 -0.096 0.000 0.945 47 R CB 2.682 32.831 30.300 -0.252 0.000 1.219 47 R HN 0.226 8.490 8.270 -0.010 0.000 0.434 48 P HA -0.081 4.306 4.420 -0.054 0.000 0.247 48 P C -0.164 177.068 177.300 -0.113 0.000 1.147 48 P CA 0.134 63.183 63.100 -0.085 0.000 0.964 48 P CB -0.083 31.571 31.700 -0.076 0.000 0.944 49 L N 4.441 125.615 121.223 -0.082 0.000 2.551 49 L HA -0.402 3.862 4.340 -0.126 0.000 0.230 49 L C 1.587 178.416 176.870 -0.068 0.000 1.163 49 L CA 1.697 56.489 54.840 -0.079 0.000 0.826 49 L CB -0.734 41.311 42.059 -0.022 0.000 0.943 49 L HN 0.121 8.318 8.230 -0.054 0.000 0.452 50 S N -1.484 114.179 115.700 -0.062 0.000 2.500 50 S HA -0.263 4.186 4.470 -0.034 0.000 0.239 50 S C 0.949 175.510 174.600 -0.066 0.000 0.989 50 S CA 2.154 60.325 58.200 -0.050 0.000 0.951 50 S CB -0.682 62.493 63.200 -0.042 0.000 0.759 50 S HN -0.155 8.007 8.310 -0.062 0.110 0.523 51 L N -1.168 119.994 121.223 -0.102 0.000 2.395 51 L HA -0.074 4.214 4.340 -0.086 0.000 0.218 51 L C 0.783 177.597 176.870 -0.093 0.000 1.130 51 L CA 0.458 55.231 54.840 -0.112 0.000 0.826 51 L CB 0.117 42.067 42.059 -0.182 0.000 0.941 51 L HN -0.395 7.689 8.230 -0.126 0.071 0.451 52 K N 0.127 120.477 120.400 -0.083 0.000 2.494 52 K HA -0.210 4.068 4.320 -0.069 0.000 0.273 52 K C 0.113 176.689 176.600 -0.039 0.000 0.970 52 K CA 1.051 57.303 56.287 -0.058 0.000 0.963 52 K CB 0.362 32.842 32.500 -0.033 0.000 0.913 52 K HN -0.341 7.672 8.250 -0.086 0.185 0.502 53 T N 1.623 116.157 114.554 -0.033 0.000 2.916 53 T HA 0.167 4.505 4.350 -0.020 0.000 0.305 53 T C -1.426 173.262 174.700 -0.019 0.000 1.119 53 T CA -1.595 60.491 62.100 -0.024 0.000 1.008 53 T CB 1.686 70.538 68.868 -0.027 0.000 1.129 53 T HN -0.305 7.913 8.240 -0.036 0.000 0.480 54 D N 2.080 122.472 120.400 -0.012 0.000 2.339 54 D HA 0.075 4.710 4.640 -0.008 0.000 0.217 54 D C -0.464 175.828 176.300 -0.013 0.000 1.050 54 D CA 0.830 54.825 54.000 -0.008 0.000 0.856 54 D CB 0.281 41.081 40.800 -0.001 0.000 0.922 54 D HN 0.124 8.487 8.370 -0.012 0.000 0.518 55 V N 0.811 120.715 119.914 -0.016 0.000 2.417 55 V HA 0.118 4.229 4.120 -0.015 0.000 0.291 55 V C -1.263 174.819 176.094 -0.021 0.000 1.024 55 V CA -0.605 61.685 62.300 -0.016 0.000 0.861 55 V CB 1.556 33.371 31.823 -0.013 0.000 0.985 55 V HN -0.186 7.916 8.190 -0.017 0.078 0.436 56 I N 6.537 127.093 120.570 -0.023 0.000 2.406 56 I HA 0.130 4.285 4.170 -0.026 0.000 0.290 56 I C -1.104 175.001 176.117 -0.020 0.000 0.999 56 I CA -1.182 60.103 61.300 -0.026 0.000 1.124 56 I CB 1.990 39.968 38.000 -0.037 0.000 1.289 56 I HN 0.058 8.255 8.210 -0.021 0.000 0.441 57 K N 7.358 127.748 120.400 -0.017 0.000 2.412 57 K HA -0.087 4.226 4.320 -0.011 0.000 0.284 57 K C -0.394 176.198 176.600 -0.013 0.000 1.046 57 K CA 0.233 56.512 56.287 -0.012 0.000 0.999 57 K CB 0.566 33.061 32.500 -0.009 0.000 0.941 57 K HN 0.222 8.461 8.250 -0.017 0.000 0.474 58 K N 4.126 124.519 120.400 -0.011 0.000 2.297 58 K HA 0.049 4.360 4.320 -0.014 0.000 0.286 58 K C -0.038 176.557 176.600 -0.008 0.000 1.053 58 K CA 0.030 56.310 56.287 -0.011 0.000 0.940 58 K CB 0.709 33.203 32.500 -0.010 0.000 1.019 58 K HN 0.235 8.479 8.250 -0.010 0.000 0.475 59 R N 2.681 123.176 120.500 -0.009 0.000 2.607 59 R HA 0.213 4.550 4.340 -0.005 0.000 0.261 59 R C -0.206 176.092 176.300 -0.005 0.000 1.051 59 R CA -0.871 55.225 56.100 -0.006 0.000 1.110 59 R CB 1.109 31.406 30.300 -0.005 0.000 1.158 59 R HN 0.296 8.560 8.270 -0.011 0.000 0.543 60 N N 0.745 119.443 118.700 -0.003 0.000 2.285 60 N HA -0.009 4.729 4.740 -0.003 0.000 0.278 60 N C -0.721 174.788 175.510 -0.003 0.000 1.289 60 N CA -0.243 52.805 53.050 -0.003 0.000 0.934 60 N CB 0.115 38.601 38.487 -0.002 0.000 1.048 60 N HN 0.156 8.534 8.380 -0.003 0.000 0.499 61 R N -0.677 119.822 120.500 -0.002 0.000 2.548 61 R HA 0.075 4.413 4.340 -0.002 0.000 0.280 61 R C -0.951 175.349 176.300 -0.001 0.000 1.061 61 R CA -0.411 55.688 56.100 -0.002 0.000 0.915 61 R CB 1.620 31.919 30.300 -0.002 0.000 1.210 61 R HN -0.238 8.031 8.270 -0.001 0.000 0.442 62 N N 2.720 121.419 118.700 -0.001 0.000 2.535 62 N HA -0.091 4.649 4.740 -0.000 0.000 0.203 62 N C -0.913 174.597 175.510 -0.000 0.000 1.301 62 N CA 0.263 53.313 53.050 -0.001 0.000 0.859 62 N CB -0.150 38.336 38.487 -0.001 0.000 1.055 62 N HN 0.330 8.709 8.380 -0.001 0.000 0.457 63 S N -0.679 115.021 115.700 -0.000 0.000 2.655 63 S HA 0.053 4.523 4.470 0.001 0.000 0.265 63 S C -0.650 173.950 174.600 0.001 0.000 1.240 63 S CA -0.014 58.186 58.200 0.000 0.000 0.986 63 S CB 1.163 64.363 63.200 0.001 0.000 0.985 63 S HN -0.610 7.513 8.310 -0.000 0.187 0.562 64 A N 2.490 125.310 122.820 0.001 0.000 3.276 64 A HA 0.119 4.440 4.320 0.001 0.000 0.118 64 A C -1.137 176.447 177.584 0.001 0.000 1.367 64 A CA 0.741 52.779 52.037 0.001 0.000 1.698 64 A CB -0.646 18.354 19.000 0.001 0.000 1.577 64 A HN 0.443 8.594 8.150 0.001 0.000 0.692 65 N N -1.963 116.738 118.700 0.001 0.000 2.595 65 N HA 0.053 4.794 4.740 0.002 0.000 0.345 65 N C -1.820 173.691 175.510 0.001 0.000 0.571 65 N CA 0.240 53.291 53.050 0.001 0.000 1.467 65 N CB 0.258 38.746 38.487 0.001 0.000 1.701 65 N HN 0.295 8.676 8.380 0.001 0.000 1.779 66 S N 0.000 115.701 115.700 0.001 0.000 2.498 66 S HA 0.000 4.470 4.470 0.001 0.000 0.327 66 S CA 0.000 58.200 58.200 0.001 0.000 1.107 66 S CB 0.000 63.201 63.200 0.001 0.000 0.593 66 S HN 0.000 8.311 8.310 0.001 0.000 0.517