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 2cpw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRNR QQRPGTIKHG SALDVLLSMG FPRARAQKAL ASTGGRSVQT DATA SEQUENCE ACDWLFSHSG PSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -0.031 115.670 115.700 0.002 0.000 3.465 2 S HA -0.217 4.254 4.470 0.002 0.000 0.849 2 S C -1.052 173.549 174.600 0.002 0.000 1.200 2 S CA -0.177 58.023 58.200 0.002 0.000 0.947 2 S CB 0.441 63.642 63.200 0.002 0.000 0.609 2 S HN 0.236 8.547 8.310 0.001 0.000 0.300 3 S N 0.867 116.568 115.700 0.002 0.000 3.795 3 S HA -0.190 4.281 4.470 0.002 0.000 0.682 3 S C -1.296 173.305 174.600 0.002 0.000 1.792 3 S CA 0.739 58.940 58.200 0.002 0.000 1.892 3 S CB 0.424 63.625 63.200 0.002 0.000 0.343 3 S HN 0.207 8.518 8.310 0.002 0.000 1.341 4 G N -1.379 107.422 108.800 0.002 0.000 2.791 4 G HA2 0.169 4.130 3.960 0.002 0.000 0.158 4 G HA3 0.169 4.130 3.960 0.002 0.000 0.158 4 G C -1.935 172.967 174.900 0.003 0.000 1.193 4 G CA 0.191 45.292 45.100 0.002 0.000 1.032 4 G HN -0.282 8.010 8.290 0.003 0.000 0.557 5 S N -0.474 115.228 115.700 0.003 0.000 2.705 5 S HA 0.212 4.684 4.470 0.003 0.000 0.163 5 S C -1.060 173.542 174.600 0.003 0.000 0.785 5 S CA -0.227 57.975 58.200 0.003 0.000 0.990 5 S CB 0.244 63.446 63.200 0.003 0.000 1.526 5 S HN 0.533 8.844 8.310 0.003 0.000 0.434 6 S N 3.260 118.962 115.700 0.003 0.000 2.651 6 S HA 0.377 4.848 4.470 0.003 0.000 0.291 6 S C 0.519 175.121 174.600 0.004 0.000 1.141 6 S CA -0.300 57.902 58.200 0.003 0.000 1.027 6 S CB 0.958 64.160 63.200 0.003 0.000 1.043 6 S HN -0.153 8.159 8.310 0.003 0.000 0.530 7 G N 1.779 110.581 108.800 0.004 0.000 2.953 7 G HA2 -0.181 3.782 3.960 0.004 0.000 0.421 7 G HA3 -0.181 3.782 3.960 0.005 0.000 0.421 7 G C -0.854 174.049 174.900 0.005 0.000 1.531 7 G CA -0.222 44.881 45.100 0.004 0.000 0.971 7 G HN 0.075 8.366 8.290 0.003 0.000 0.558 8 R N 0.594 121.098 120.500 0.006 0.000 2.080 8 R HA -0.450 3.895 4.340 0.008 0.000 0.362 8 R C -1.637 174.667 176.300 0.007 0.000 1.156 8 R CA 0.641 56.746 56.100 0.007 0.000 0.964 8 R CB -0.235 30.069 30.300 0.007 0.000 2.865 8 R HN 0.231 8.505 8.270 0.006 0.000 0.490 9 N N 3.525 122.229 118.700 0.007 0.000 2.491 9 N HA 0.202 4.946 4.740 0.006 0.000 0.274 9 N C 0.604 176.119 175.510 0.007 0.000 1.023 9 N CA -0.266 52.788 53.050 0.006 0.000 0.902 9 N CB 1.569 40.059 38.487 0.005 0.000 1.267 9 N HN 0.360 8.745 8.380 0.007 0.000 0.503 10 R N 3.007 123.512 120.500 0.008 0.000 1.364 10 R HA -0.499 3.846 4.340 0.009 0.000 0.054 10 R C -0.692 175.614 176.300 0.011 0.000 0.950 10 R CA 1.664 57.770 56.100 0.009 0.000 1.972 10 R CB -0.862 29.444 30.300 0.009 0.000 0.282 10 R HN 0.636 8.910 8.270 0.008 0.000 0.723 11 Q N -1.015 118.792 119.800 0.011 0.000 3.050 11 Q HA -0.237 4.111 4.340 0.013 0.000 0.074 11 Q C -1.454 174.555 176.000 0.015 0.000 1.613 11 Q CA 0.957 56.768 55.803 0.013 0.000 0.348 11 Q CB -0.231 28.515 28.738 0.013 0.000 0.599 11 Q HN 0.026 8.224 8.270 0.010 0.079 0.321 12 Q N 3.663 123.472 119.800 0.016 0.000 3.300 12 Q HA 0.235 4.585 4.340 0.018 0.000 0.271 12 Q C -1.440 174.573 176.000 0.020 0.000 0.926 12 Q CA -0.289 55.525 55.803 0.018 0.000 0.788 12 Q CB 0.276 29.024 28.738 0.016 0.000 1.385 12 Q HN 0.172 8.452 8.270 0.017 0.000 0.424 13 R N 0.515 121.027 120.500 0.021 0.000 2.824 13 R HA 0.221 4.574 4.340 0.022 0.000 0.267 13 R C -2.351 173.960 176.300 0.019 0.000 1.035 13 R CA -0.458 55.655 56.100 0.022 0.000 0.887 13 R CB 1.849 32.166 30.300 0.028 0.000 1.262 13 R HN -0.122 8.160 8.270 0.019 0.000 0.487 14 P HA 0.112 4.540 4.420 0.014 0.000 0.226 14 P C -1.030 176.274 177.300 0.007 0.000 1.783 14 P CA -0.336 62.772 63.100 0.012 0.000 0.980 14 P CB -1.549 30.158 31.700 0.011 0.000 1.967 15 G N 0.782 109.589 108.800 0.010 0.000 2.484 15 G HA2 -0.228 3.738 3.960 0.009 0.000 0.685 15 G HA3 -0.228 3.735 3.960 0.004 0.000 0.685 15 G C -1.686 173.223 174.900 0.015 0.000 1.294 15 G CA -0.658 44.447 45.100 0.009 0.000 0.879 15 G HN -0.308 7.923 8.290 0.014 0.067 0.646 16 T N -1.304 113.260 114.554 0.016 0.000 2.971 16 T HA 0.164 4.532 4.350 0.031 0.000 0.252 16 T C 1.504 176.220 174.700 0.026 0.000 1.022 16 T CA 0.004 62.118 62.100 0.024 0.000 0.980 16 T CB 0.106 68.986 68.868 0.019 0.000 1.044 16 T HN -0.184 8.064 8.240 0.013 0.000 0.501 17 I N 0.324 120.905 120.570 0.017 0.000 2.179 17 I HA -0.201 3.980 4.170 0.019 0.000 0.242 17 I C -1.320 174.809 176.117 0.019 0.000 1.088 17 I CA 1.549 62.858 61.300 0.015 0.000 1.357 17 I CB 0.349 38.352 38.000 0.006 0.000 1.051 17 I HN -0.457 7.760 8.210 0.011 0.000 0.409 18 K N -0.096 120.305 120.400 0.001 0.000 2.292 18 K HA 0.133 4.450 4.320 -0.004 0.000 0.257 18 K C -1.341 175.240 176.600 -0.031 0.000 0.940 18 K CA -1.259 55.007 56.287 -0.035 0.000 0.811 18 K CB 1.120 33.569 32.500 -0.086 0.000 1.120 18 K HN -0.283 7.965 8.250 -0.004 0.000 0.428 19 H N 0.446 119.516 119.070 -0.000 0.000 2.707 19 H HA 0.034 4.590 4.556 -0.001 0.000 0.359 19 H C -0.317 175.010 175.328 -0.001 0.000 1.113 19 H CA -0.244 55.803 56.048 -0.001 0.000 1.422 19 H CB 0.792 30.552 29.762 -0.003 0.000 1.443 19 H HN -0.004 8.279 8.280 0.005 0.000 0.591 20 G N 0.621 109.464 108.800 0.072 0.000 2.532 20 G HA2 0.034 3.963 3.960 -0.051 0.000 0.291 20 G HA3 0.034 4.009 3.960 0.025 0.000 0.291 20 G C -1.772 173.178 174.900 0.083 0.000 1.349 20 G CA -0.641 44.470 45.100 0.019 0.000 1.038 20 G HN 0.212 8.577 8.290 0.125 0.000 0.518 21 S N -1.689 114.034 115.700 0.039 0.000 2.533 21 S HA 0.196 4.708 4.470 0.069 0.000 0.271 21 S C -0.053 174.552 174.600 0.009 0.000 1.143 21 S CA -0.126 58.099 58.200 0.042 0.000 0.891 21 S CB 2.798 66.019 63.200 0.035 0.000 1.105 21 S HN -0.156 8.163 8.310 0.014 0.000 0.468 22 A N 5.854 128.673 122.820 -0.002 0.000 2.009 22 A HA -0.300 4.005 4.320 -0.025 0.000 0.222 22 A C 1.729 179.289 177.584 -0.039 0.000 1.175 22 A CA 3.267 55.288 52.037 -0.027 0.000 0.651 22 A CB -0.379 18.597 19.000 -0.040 0.000 0.815 22 A HN 0.748 8.901 8.150 0.005 0.000 0.459 23 L N -2.689 118.516 121.223 -0.029 0.000 2.034 23 L HA 0.013 4.325 4.340 -0.047 0.000 0.203 23 L C 1.056 177.920 176.870 -0.009 0.000 1.074 23 L CA 2.895 57.718 54.840 -0.029 0.000 0.748 23 L CB -0.966 41.078 42.059 -0.026 0.000 0.905 23 L HN -0.324 7.878 8.230 -0.019 0.017 0.439 24 D N -1.972 118.425 120.400 -0.004 0.000 2.190 24 D HA -0.324 4.319 4.640 0.005 0.000 0.200 24 D C 2.212 178.520 176.300 0.013 0.000 0.992 24 D CA 3.618 57.619 54.000 0.002 0.000 0.854 24 D CB -0.066 40.726 40.800 -0.013 0.000 0.936 24 D HN 0.084 8.408 8.370 -0.006 0.043 0.462 25 V N 0.353 120.271 119.914 0.007 0.000 2.237 25 V HA -0.432 3.701 4.120 0.022 0.000 0.245 25 V C 2.152 178.264 176.094 0.030 0.000 1.046 25 V CA 4.085 66.393 62.300 0.013 0.000 1.007 25 V CB -0.882 30.940 31.823 -0.001 0.000 0.638 25 V HN 0.676 8.735 8.190 -0.002 0.130 0.445 26 L N -2.062 119.159 121.223 -0.003 0.000 2.081 26 L HA -0.427 3.895 4.340 -0.030 0.000 0.212 26 L C 2.811 179.783 176.870 0.170 0.000 1.080 26 L CA 3.282 58.122 54.840 0.001 0.000 0.754 26 L CB -0.536 41.440 42.059 -0.138 0.000 0.893 26 L HN -0.806 7.405 8.230 -0.031 0.000 0.433 27 L N -3.368 117.920 121.223 0.108 0.000 2.083 27 L HA -0.273 4.433 4.340 0.150 -0.276 0.209 27 L C 2.387 179.322 176.870 0.108 0.000 1.083 27 L CA 2.376 57.283 54.840 0.112 0.000 0.752 27 L CB -0.483 41.612 42.059 0.060 0.000 0.899 27 L HN 0.164 8.344 8.230 0.058 0.085 0.433 28 S N -1.950 113.804 115.700 0.090 0.000 2.402 28 S HA -0.254 4.250 4.470 0.057 0.000 0.229 28 S C 1.640 176.306 174.600 0.109 0.000 1.021 28 S CA 2.453 60.699 58.200 0.076 0.000 0.974 28 S CB -0.026 63.206 63.200 0.054 0.000 0.800 28 S HN -0.432 7.805 8.310 0.074 0.117 0.484 29 M N -1.582 118.127 119.600 0.181 0.000 2.374 29 M HA -0.154 4.433 4.480 0.177 0.000 0.264 29 M C 0.410 176.831 176.300 0.202 0.000 1.067 29 M CA 1.510 56.965 55.300 0.258 0.000 1.103 29 M CB 0.937 33.801 32.600 0.440 0.000 1.402 29 M HN -0.565 7.721 8.290 0.189 0.118 0.444 30 G N -3.346 105.554 108.800 0.167 0.000 2.155 30 G HA2 -0.257 3.707 3.960 0.007 0.000 0.135 30 G HA3 -0.257 3.649 3.960 -0.090 0.000 0.135 30 G C -0.806 174.004 174.900 -0.149 0.000 1.023 30 G CA -0.576 44.515 45.100 -0.016 0.000 0.688 30 G HN -0.724 7.545 8.290 0.219 0.153 0.499 31 F N 0.736 120.701 119.950 0.025 0.000 2.458 31 F HA 0.394 4.939 4.527 0.030 0.000 0.330 31 F C -1.941 173.869 175.800 0.016 0.000 1.082 31 F CA -2.698 55.316 58.000 0.023 0.000 0.995 31 F CB 1.674 40.684 39.000 0.016 0.000 1.170 31 F HN -0.261 8.272 8.300 0.389 0.000 0.478 32 P HA 0.202 4.671 4.420 0.082 0.000 0.280 32 P C 0.185 177.550 177.300 0.108 0.000 1.244 32 P CA -0.543 62.622 63.100 0.108 0.000 0.784 32 P CB 0.778 32.525 31.700 0.078 0.000 0.913 33 R N 6.038 126.580 120.500 0.069 0.000 2.140 33 R HA -0.611 3.755 4.340 0.043 0.000 0.250 33 R C 1.551 177.875 176.300 0.040 0.000 1.150 33 R CA 4.176 60.303 56.100 0.044 0.000 0.966 33 R CB -0.353 29.963 30.300 0.026 0.000 0.869 33 R HN 0.658 8.962 8.270 0.057 0.000 0.445 34 A N -1.169 121.681 122.820 0.049 0.000 1.849 34 A HA -0.228 4.111 4.320 0.031 0.000 0.217 34 A C 1.852 179.478 177.584 0.069 0.000 1.202 34 A CA 3.015 55.081 52.037 0.050 0.000 0.629 34 A CB -1.061 17.972 19.000 0.055 0.000 0.834 34 A HN 0.221 8.399 8.150 0.051 0.003 0.447 35 R N -0.666 119.901 120.500 0.111 0.000 2.136 35 R HA -0.360 4.093 4.340 0.188 0.000 0.242 35 R C 2.356 178.718 176.300 0.103 0.000 1.131 35 R CA 2.825 59.022 56.100 0.161 0.000 0.937 35 R CB -0.960 29.482 30.300 0.237 0.000 0.863 35 R HN 0.151 8.489 8.270 0.114 0.000 0.435 36 A N -1.387 121.464 122.820 0.052 0.000 1.908 36 A HA -0.453 3.807 4.320 -0.101 0.000 0.218 36 A C 1.843 179.376 177.584 -0.085 0.000 1.181 36 A CA 3.335 55.343 52.037 -0.047 0.000 0.627 36 A CB -0.845 18.132 19.000 -0.039 0.000 0.818 36 A HN -0.078 8.127 8.150 0.092 0.000 0.445 37 Q N -1.138 118.632 119.800 -0.049 0.000 1.975 37 Q HA -0.478 3.808 4.340 -0.090 0.000 0.205 37 Q C 2.598 178.513 176.000 -0.141 0.000 0.990 37 Q CA 3.730 59.487 55.803 -0.077 0.000 0.845 37 Q CB -0.320 28.397 28.738 -0.035 0.000 0.913 37 Q HN 0.672 8.728 8.270 -0.008 0.209 0.420 38 K N -0.477 119.867 120.400 -0.092 0.000 2.052 38 K HA -0.445 3.800 4.320 -0.125 0.000 0.215 38 K C 2.050 178.294 176.600 -0.593 0.000 1.053 38 K CA 3.052 59.252 56.287 -0.145 0.000 0.934 38 K CB -0.472 32.101 32.500 0.121 0.000 0.717 38 K HN 0.407 8.541 8.250 -0.014 0.108 0.450 39 A N -1.022 121.408 122.820 -0.651 0.000 1.841 39 A HA -0.356 2.272 4.320 -2.819 0.000 0.216 39 A C 1.858 178.992 177.584 -0.751 0.000 1.199 39 A CA 3.282 54.639 52.037 -1.133 0.000 0.621 39 A CB -0.636 18.199 19.000 -0.276 0.000 0.835 39 A HN -0.141 7.878 8.150 -0.218 0.000 0.445 40 L N -0.584 120.399 121.223 -0.400 0.000 1.976 40 L HA -0.506 3.679 4.340 -0.258 0.000 0.223 40 L C 3.268 179.958 176.870 -0.301 0.000 1.081 40 L CA 3.168 57.838 54.840 -0.283 0.000 0.784 40 L CB -0.337 41.615 42.059 -0.179 0.000 0.896 40 L HN 0.561 8.486 8.230 -0.300 0.125 0.438 41 A N -2.401 120.252 122.820 -0.279 0.000 1.870 41 A HA -0.444 3.861 4.320 -0.170 -0.087 0.219 41 A C 2.699 180.110 177.584 -0.288 0.000 1.224 41 A CA 2.759 54.657 52.037 -0.231 0.000 0.650 41 A CB -0.824 18.064 19.000 -0.187 0.000 0.836 41 A HN 0.461 8.349 8.150 -0.255 0.109 0.454 42 S N -0.494 114.935 115.700 -0.452 0.000 2.380 42 S HA -0.326 3.973 4.470 -0.284 0.000 0.229 42 S C 2.224 176.603 174.600 -0.367 0.000 1.050 42 S CA 2.812 60.724 58.200 -0.480 0.000 1.100 42 S CB 0.184 62.791 63.200 -0.989 0.000 0.984 42 S HN 0.099 8.070 8.310 -0.565 0.000 0.434 43 T N -4.301 109.992 114.554 -0.435 0.000 3.330 43 T HA 0.164 4.401 4.350 -0.188 0.000 0.249 43 T C 1.090 175.679 174.700 -0.184 0.000 0.980 43 T CA -0.762 61.184 62.100 -0.256 0.000 0.920 43 T CB -0.059 68.663 68.868 -0.243 0.000 1.065 43 T HN -0.130 7.645 8.240 -0.596 0.107 0.588 44 G N 2.353 111.047 108.800 -0.178 0.000 5.359 44 G HA2 -0.481 3.438 3.960 -0.117 0.000 0.333 44 G HA3 -0.481 3.419 3.960 -0.101 0.000 0.333 44 G C -0.918 173.906 174.900 -0.128 0.000 1.365 44 G CA 1.179 46.202 45.100 -0.128 0.000 1.008 44 G HN 0.676 8.643 8.290 -0.201 0.201 0.816 45 G N 1.439 110.171 108.800 -0.114 0.000 2.618 45 G HA2 -0.087 3.801 3.960 -0.120 0.000 0.234 45 G HA3 -0.087 3.816 3.960 -0.094 0.000 0.234 45 G C -1.356 173.500 174.900 -0.073 0.000 2.826 45 G CA -0.490 44.549 45.100 -0.101 0.000 0.836 45 G HN -0.082 8.126 8.290 -0.106 0.019 0.498 46 R N -0.140 120.318 120.500 -0.070 0.000 2.098 46 R HA 0.263 4.576 4.340 -0.045 0.000 0.203 46 R C -0.774 175.499 176.300 -0.045 0.000 1.166 46 R CA 0.451 56.521 56.100 -0.051 0.000 1.090 46 R CB 1.173 31.446 30.300 -0.044 0.000 0.992 46 R HN 0.062 8.284 8.270 -0.081 0.000 0.477 47 S N -1.442 114.228 115.700 -0.050 0.000 2.568 47 S HA 0.369 4.818 4.470 -0.036 0.000 0.302 47 S C 0.322 174.886 174.600 -0.061 0.000 1.082 47 S CA -1.088 57.087 58.200 -0.043 0.000 1.009 47 S CB 1.997 65.180 63.200 -0.029 0.000 1.069 47 S HN -0.396 7.880 8.310 -0.058 0.000 0.500 48 V N 1.073 120.953 119.914 -0.057 0.000 3.052 48 V HA -0.096 3.958 4.120 -0.110 0.000 0.254 48 V C 0.961 177.005 176.094 -0.084 0.000 1.100 48 V CA 2.215 64.464 62.300 -0.085 0.000 1.112 48 V CB 0.332 32.109 31.823 -0.078 0.000 0.738 48 V HN 0.451 8.616 8.190 -0.041 0.000 0.469 49 Q N 0.624 120.400 119.800 -0.040 0.000 2.046 49 Q HA -0.290 4.047 4.340 -0.005 0.000 0.200 49 Q C 1.866 177.865 176.000 -0.002 0.000 0.975 49 Q CA 3.806 59.604 55.803 -0.008 0.000 0.836 49 Q CB -0.952 27.794 28.738 0.014 0.000 0.896 49 Q HN 0.519 8.749 8.270 -0.030 0.022 0.428 50 T N -0.053 114.495 114.554 -0.009 0.000 2.720 50 T HA -0.362 4.010 4.350 0.036 0.000 0.268 50 T C 1.464 176.169 174.700 0.008 0.000 1.037 50 T CA 4.074 66.178 62.100 0.008 0.000 1.144 50 T CB -0.509 68.353 68.868 -0.009 0.000 0.864 50 T HN -0.013 8.216 8.240 -0.019 0.000 0.444 51 A N 1.712 124.498 122.820 -0.056 0.000 1.883 51 A HA -0.289 3.995 4.320 -0.061 0.000 0.217 51 A C 1.995 179.536 177.584 -0.071 0.000 1.186 51 A CA 3.166 55.156 52.037 -0.079 0.000 0.624 51 A CB -1.144 17.756 19.000 -0.166 0.000 0.822 51 A HN -0.511 7.591 8.150 -0.078 0.000 0.444 52 C N -1.301 117.878 119.300 -0.201 0.000 2.388 52 C HA -0.538 3.473 4.460 -0.747 0.000 0.277 52 C C 1.761 176.521 174.990 -0.383 0.000 1.210 52 C CA 5.888 64.629 59.018 -0.463 0.000 1.743 52 C CB -0.997 26.607 27.740 -0.228 0.000 2.047 52 C HN -0.217 7.914 8.230 -0.164 0.000 0.458 53 D N -0.411 120.009 120.400 0.032 0.000 2.149 53 D HA -0.361 4.527 4.640 0.413 0.000 0.194 53 D C 1.555 177.934 176.300 0.132 0.000 1.001 53 D CA 3.635 57.752 54.000 0.195 0.000 0.849 53 D CB -0.268 40.624 40.800 0.154 0.000 0.939 53 D HN -0.392 8.012 8.370 0.056 0.000 0.449 54 W N -0.242 121.002 121.300 -0.092 0.000 2.378 54 W HA -0.192 4.439 4.660 -0.049 0.000 0.313 54 W C 1.710 178.157 176.519 -0.121 0.000 1.197 54 W CA 2.986 60.277 57.345 -0.090 0.000 1.304 54 W CB 0.175 29.576 29.460 -0.098 0.000 1.148 54 W HN -0.281 7.943 8.180 0.221 0.089 0.494 55 L N -1.721 119.565 121.223 0.105 0.000 1.965 55 L HA -0.594 3.738 4.340 -0.012 0.000 0.226 55 L C 2.167 178.885 176.870 -0.253 0.000 1.083 55 L CA 4.100 58.855 54.840 -0.141 0.000 0.790 55 L CB -0.379 41.482 42.059 -0.330 0.000 0.898 55 L HN 0.258 8.407 8.230 0.177 0.186 0.439 56 F N -5.717 114.237 119.950 0.007 0.000 2.065 56 F HA -0.367 4.174 4.527 0.024 0.000 0.298 56 F C 0.777 176.529 175.800 -0.079 0.000 1.112 56 F CA 1.401 59.399 58.000 -0.004 0.000 1.212 56 F CB -0.452 38.566 39.000 0.031 0.000 0.975 56 F HN -0.353 7.389 8.300 -0.930 0.000 0.476 57 S N -0.649 115.087 115.700 0.059 0.000 2.596 57 S HA -0.202 4.295 4.470 0.045 0.000 0.298 57 S C -0.497 173.949 174.600 -0.256 0.000 1.255 57 S CA -0.163 57.993 58.200 -0.073 0.000 1.083 57 S CB 0.616 63.744 63.200 -0.120 0.000 0.837 57 S HN -0.346 7.916 8.310 0.098 0.107 0.499 58 H N 3.945 122.910 119.070 -0.176 0.000 3.091 58 H HA -0.058 4.359 4.556 -0.231 0.000 0.289 58 H C -0.986 174.184 175.328 -0.263 0.000 0.995 58 H CA 0.243 56.171 56.048 -0.200 0.000 1.461 58 H CB -0.031 29.668 29.762 -0.105 0.000 1.510 58 H HN 0.005 8.390 8.280 0.176 0.000 0.546 59 S N 3.140 118.567 115.700 -0.454 0.000 2.454 59 S HA 0.198 4.393 4.470 -0.459 0.000 0.306 59 S C -1.049 173.457 174.600 -0.156 0.000 1.100 59 S CA -0.327 57.617 58.200 -0.427 0.000 1.087 59 S CB 0.788 63.605 63.200 -0.639 0.000 1.019 59 S HN 0.161 8.229 8.310 -0.403 0.000 0.480 60 G N 3.115 111.865 108.800 -0.083 0.000 2.358 60 G HA2 -0.033 3.943 3.960 0.026 0.000 0.303 60 G HA3 -0.033 3.943 3.960 0.027 0.000 0.303 60 G C -3.265 171.645 174.900 0.017 0.000 1.537 60 G CA -0.360 44.743 45.100 0.005 0.000 0.928 60 G HN -0.069 8.151 8.290 -0.117 0.000 0.656 61 P HA 0.178 4.614 4.420 0.026 0.000 0.281 61 P C -0.603 176.720 177.300 0.038 0.000 1.286 61 P CA -0.512 62.606 63.100 0.031 0.000 0.772 61 P CB 0.534 32.251 31.700 0.029 0.000 0.862 62 S N 4.476 120.201 115.700 0.042 0.000 2.946 62 S HA -0.213 4.297 4.470 0.066 0.000 0.349 62 S C 0.414 175.033 174.600 0.033 0.000 1.189 62 S CA 0.551 58.780 58.200 0.048 0.000 1.285 62 S CB 0.264 63.492 63.200 0.047 0.000 1.010 62 S HN 0.182 8.514 8.310 0.036 0.000 0.538 63 S N 4.405 120.123 115.700 0.030 0.000 2.399 63 S HA 0.113 4.595 4.470 0.020 0.000 0.301 63 S C 0.222 174.832 174.600 0.015 0.000 1.093 63 S CA -0.167 58.046 58.200 0.021 0.000 1.077 63 S CB 0.324 63.535 63.200 0.019 0.000 0.980 63 S HN 0.020 8.351 8.310 0.036 0.000 0.494 64 G N 0.000 108.808 108.800 0.013 0.000 5.446 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 64 G CA 0.000 45.106 45.100 0.010 0.000 0.502 64 G HN 0.000 8.299 8.290 0.014 0.000 0.925