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 2nbt_1_B DATA FIRST_RESID 1 DATA SEQUENCE RTcLISPSST PQTcPNGQDI cFLKAQcDKF cSIRGPVIEQ GcVATcPQFR DATA SEQUENCE SNYRSLLccT TDNcNH 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 R HA 0.000 4.344 4.340 0.007 0.000 0.208 1 R C 0.000 176.306 176.300 0.010 0.000 0.893 1 R CA 0.000 56.104 56.100 0.006 0.000 0.921 1 R CB 0.000 30.303 30.300 0.005 0.000 0.687 2 T N -3.161 111.399 114.554 0.010 0.000 2.627 2 T HA 0.336 4.643 4.350 0.020 0.055 0.294 2 T C -1.571 173.137 174.700 0.013 0.000 1.230 2 T CA -0.993 61.115 62.100 0.013 0.000 1.084 2 T CB 1.032 69.904 68.868 0.007 0.000 1.693 2 T HN -0.355 7.890 8.240 0.008 0.000 0.465 3 c N -1.154 117.452 118.600 0.010 0.000 3.336 3 c HA 0.400 5.187 4.570 0.013 -0.209 0.291 3 c C -1.270 172.813 174.090 -0.011 0.000 1.363 3 c CA -0.281 56.054 56.329 0.009 0.000 1.737 3 c CB -0.156 42.366 42.510 0.020 0.000 2.274 3 c HN 0.263 8.498 8.230 0.009 0.000 0.663 4 L N -0.249 120.961 121.223 -0.022 0.000 2.518 4 L HA 0.241 4.542 4.340 -0.066 0.000 0.262 4 L C -1.813 175.031 176.870 -0.045 0.000 0.982 4 L CA -0.009 54.800 54.840 -0.052 0.000 0.873 4 L CB 1.890 43.908 42.059 -0.067 0.000 1.198 4 L HN -0.395 7.826 8.230 -0.014 0.000 0.427 5 I N 3.302 123.848 120.570 -0.039 0.000 2.917 5 I HA 0.028 4.182 4.170 -0.028 0.000 0.292 5 I C -0.707 175.395 176.117 -0.024 0.000 1.510 5 I CA 0.575 61.859 61.300 -0.027 0.000 0.858 5 I CB 0.232 38.224 38.000 -0.014 0.000 1.862 5 I HN 0.076 8.263 8.210 -0.039 0.000 0.615 6 S N 2.603 118.282 115.700 -0.036 0.000 6.009 6 S HA 0.082 4.546 4.470 -0.010 0.000 0.104 6 S C -1.245 173.341 174.600 -0.024 0.000 1.171 6 S CA 0.781 58.969 58.200 -0.020 0.000 1.364 6 S CB -0.156 63.040 63.200 -0.007 0.000 1.747 6 S HN -0.348 7.929 8.310 -0.055 0.000 0.498 7 P HA -0.022 4.422 4.420 0.040 0.000 0.196 7 P C 0.367 177.622 177.300 -0.075 0.000 1.105 7 P CA 1.252 64.317 63.100 -0.059 0.000 0.866 7 P CB -0.063 31.472 31.700 -0.276 0.000 0.706 8 S N -2.768 112.835 115.700 -0.161 0.000 2.593 8 S HA -0.121 4.329 4.470 -0.034 0.000 0.217 8 S C -0.620 173.940 174.600 -0.066 0.000 0.966 8 S CA 0.290 58.441 58.200 -0.082 0.000 0.914 8 S CB 0.690 63.833 63.200 -0.096 0.000 0.776 8 S HN -0.165 7.949 8.310 -0.328 0.000 0.523 9 S N 0.326 115.980 115.700 -0.076 0.000 3.667 9 S HA -0.206 4.235 4.470 -0.048 0.000 0.405 9 S C -0.793 173.781 174.600 -0.043 0.000 0.913 9 S CA 1.232 59.402 58.200 -0.049 0.000 1.288 9 S CB -0.678 62.505 63.200 -0.029 0.000 0.905 9 S HN 0.077 8.263 8.310 -0.104 0.062 0.550 10 T N -4.660 109.862 114.554 -0.054 0.000 3.516 10 T HA 0.408 4.742 4.350 -0.026 0.000 0.245 10 T C -2.446 172.237 174.700 -0.029 0.000 1.077 10 T CA -2.817 59.260 62.100 -0.037 0.000 1.222 10 T CB 0.408 69.250 68.868 -0.043 0.000 1.045 10 T HN -0.104 8.090 8.240 -0.076 0.000 0.585 11 P HA 0.173 4.649 4.420 -0.014 -0.065 0.274 11 P C -1.023 176.276 177.300 -0.002 0.000 1.237 11 P CA 0.022 63.114 63.100 -0.013 0.000 0.793 11 P CB 1.701 33.394 31.700 -0.011 0.000 0.977 12 Q N -0.024 119.780 119.800 0.007 0.000 1.778 12 Q HA 0.077 4.424 4.340 0.012 0.000 0.170 12 Q C -1.165 174.852 176.000 0.028 0.000 0.765 12 Q CA 1.127 56.940 55.803 0.016 0.000 0.842 12 Q CB 1.592 30.340 28.738 0.016 0.000 1.226 12 Q HN 0.550 8.825 8.270 0.010 0.000 0.387 13 T N 0.269 114.840 114.554 0.030 0.000 3.057 13 T HA 0.042 4.426 4.350 0.057 0.000 0.312 13 T C -0.893 173.824 174.700 0.028 0.000 1.227 13 T CA -0.895 61.230 62.100 0.041 0.000 0.929 13 T CB 0.938 69.833 68.868 0.045 0.000 1.986 13 T HN -0.146 8.108 8.240 0.023 0.000 0.579 14 c N -4.731 113.884 118.600 0.026 0.000 2.158 14 c HA 0.241 5.019 4.570 0.011 -0.200 0.324 14 c C -2.838 171.256 174.090 0.008 0.000 0.779 14 c CA -2.822 53.515 56.329 0.013 0.000 0.553 14 c CB -1.443 41.073 42.510 0.011 0.000 1.373 14 c HN -0.063 8.187 8.230 0.032 0.000 0.782 15 P HA 0.080 4.500 4.420 -0.000 0.000 0.267 15 P C -0.763 176.537 177.300 -0.000 0.000 1.209 15 P CA -0.201 62.902 63.100 0.005 0.000 0.763 15 P CB 0.814 32.521 31.700 0.012 0.000 0.816 16 N N 2.773 121.469 118.700 -0.007 0.000 2.463 16 N HA -0.026 4.711 4.740 -0.005 0.000 0.181 16 N C 0.752 176.259 175.510 -0.005 0.000 1.078 16 N CA 1.531 54.576 53.050 -0.007 0.000 0.902 16 N CB 0.377 38.857 38.487 -0.013 0.000 0.970 16 N HN 0.431 8.804 8.380 -0.012 0.000 0.451 17 G N -1.236 107.562 108.800 -0.004 0.000 2.610 17 G HA2 0.105 4.064 3.960 -0.002 0.000 0.171 17 G HA3 0.105 4.062 3.960 -0.004 0.000 0.171 17 G C -1.499 173.402 174.900 0.002 0.000 1.281 17 G CA -0.125 44.974 45.100 -0.002 0.000 0.691 17 G HN -0.103 8.139 8.290 -0.004 0.046 0.691 18 Q N 1.118 120.920 119.800 0.003 0.000 2.222 18 Q HA 0.153 4.498 4.340 0.008 0.000 0.252 18 Q C -1.255 174.753 176.000 0.013 0.000 0.926 18 Q CA -0.547 55.261 55.803 0.008 0.000 0.899 18 Q CB 1.297 30.040 28.738 0.008 0.000 1.250 18 Q HN -0.138 8.131 8.270 -0.000 0.000 0.441 19 D N 2.143 122.553 120.400 0.017 0.000 2.338 19 D HA 0.037 4.690 4.640 0.022 0.000 0.255 19 D C -1.264 175.056 176.300 0.034 0.000 1.237 19 D CA 0.851 54.864 54.000 0.023 0.000 0.883 19 D CB 0.292 41.105 40.800 0.022 0.000 1.087 19 D HN 0.222 8.601 8.370 0.015 0.000 0.485 20 I N 1.493 122.089 120.570 0.043 0.000 2.534 20 I HA 0.105 4.317 4.170 0.070 0.000 0.286 20 I C -2.183 173.992 176.117 0.097 0.000 1.094 20 I CA -1.146 60.194 61.300 0.068 0.000 1.055 20 I CB 3.530 41.566 38.000 0.059 0.000 1.225 20 I HN -0.314 7.919 8.210 0.038 0.000 0.435 21 c N 7.042 125.709 118.600 0.113 0.000 2.466 21 c HA 0.308 4.958 4.570 0.132 0.000 0.379 21 c C -1.290 172.939 174.090 0.231 0.000 1.251 21 c CA -0.066 56.346 56.329 0.138 0.000 2.263 21 c CB 0.934 43.499 42.510 0.092 0.000 2.511 21 c HN 0.629 8.918 8.230 0.099 0.000 0.573 22 F N 6.417 126.383 119.950 0.026 0.000 2.604 22 F HA 0.463 5.122 4.527 0.035 -0.112 0.316 22 F C -3.189 172.613 175.800 0.003 0.000 1.136 22 F CA -0.880 57.130 58.000 0.016 0.000 0.989 22 F CB 3.917 42.916 39.000 -0.002 0.000 1.258 22 F HN 0.072 8.534 8.300 0.271 0.000 0.451 23 L N 5.944 126.649 121.223 -0.863 0.000 2.365 23 L HA 0.462 4.624 4.340 -0.441 -0.087 0.273 23 L C -2.516 173.780 176.870 -0.957 0.000 1.000 23 L CA -0.851 53.582 54.840 -0.679 0.000 0.819 23 L CB 4.164 46.053 42.059 -0.284 0.000 1.284 23 L HN 0.022 7.797 8.230 -0.759 0.000 0.418 24 K N 4.248 124.307 120.400 -0.569 0.000 2.450 24 K HA 0.342 4.472 4.320 -0.317 0.000 0.257 24 K C -2.366 174.161 176.600 -0.122 0.000 0.953 24 K CA -1.145 54.967 56.287 -0.291 0.000 0.844 24 K CB 3.051 35.549 32.500 -0.004 0.000 1.103 24 K HN 1.255 9.171 8.250 -0.337 0.131 0.429 25 A N 7.384 130.158 122.820 -0.077 0.000 2.431 25 A HA 0.880 5.336 4.320 -0.063 -0.174 0.318 25 A C -2.151 175.386 177.584 -0.078 0.000 1.330 25 A CA -1.645 50.357 52.037 -0.059 0.000 0.804 25 A CB 1.815 20.794 19.000 -0.035 0.000 1.135 25 A HN 0.225 8.354 8.150 -0.034 0.000 0.483 26 Q N 0.390 120.116 119.800 -0.125 0.000 2.707 26 Q HA 0.404 4.662 4.340 -0.138 0.000 0.307 26 Q C -1.388 174.536 176.000 -0.128 0.000 0.934 26 Q CA -1.579 54.118 55.803 -0.176 0.000 0.753 26 Q CB 3.438 31.945 28.738 -0.385 0.000 1.478 26 Q HN -0.291 7.915 8.270 -0.106 0.000 0.458 27 c N 0.332 118.860 118.600 -0.121 0.000 2.644 27 c HA 0.286 4.821 4.570 -0.058 0.000 0.417 27 c C -0.387 173.639 174.090 -0.107 0.000 1.304 27 c CA -0.850 55.429 56.329 -0.083 0.000 2.035 27 c CB -0.642 41.831 42.510 -0.061 0.000 2.673 27 c HN 0.439 8.587 8.230 -0.138 0.000 0.602 28 D N 4.625 124.967 120.400 -0.097 0.000 2.549 28 D HA 0.113 4.663 4.640 -0.151 0.000 0.251 28 D C -1.196 174.968 176.300 -0.226 0.000 1.153 28 D CA -0.449 53.467 54.000 -0.140 0.000 0.861 28 D CB 2.568 43.305 40.800 -0.106 0.000 1.207 28 D HN 0.219 8.549 8.370 -0.066 0.000 0.543 29 K N 5.567 125.759 120.400 -0.346 0.000 7.188 29 K HA -0.352 3.511 4.320 -0.761 0.000 0.734 29 K C -0.447 175.723 176.600 -0.716 0.000 2.514 29 K CA 0.752 56.559 56.287 -0.801 0.000 1.818 29 K CB 0.018 31.925 32.500 -0.990 0.000 2.025 29 K HN 0.523 8.611 8.250 -0.270 0.000 0.292 30 F N -2.752 117.186 119.950 -0.019 0.000 2.568 30 F HA -0.387 4.131 4.527 -0.015 0.000 0.650 30 F C 0.620 176.408 175.800 -0.020 0.000 0.492 30 F CA 1.281 59.271 58.000 -0.017 0.000 0.801 30 F CB -1.835 37.156 39.000 -0.014 0.000 1.661 30 F HN 0.200 8.221 8.300 -0.465 0.000 0.261 31 c N -2.390 116.278 118.600 0.113 0.000 4.167 31 c HA -0.399 4.184 4.570 0.023 0.000 0.293 31 c C -0.392 173.740 174.090 0.071 0.000 1.489 31 c CA 1.028 57.387 56.329 0.050 0.000 2.041 31 c CB -2.262 40.253 42.510 0.007 0.000 1.287 31 c HN 0.090 8.249 8.230 0.063 0.109 0.791 32 S N -2.643 113.125 115.700 0.114 0.000 3.004 32 S HA 0.037 4.534 4.470 0.046 0.000 0.244 32 S C -0.444 174.190 174.600 0.057 0.000 0.870 32 S CA 0.854 59.095 58.200 0.069 0.000 1.267 32 S CB 1.073 64.309 63.200 0.060 0.000 1.208 32 S HN 0.276 8.654 8.310 0.188 0.045 0.624 33 I N -0.616 120.007 120.570 0.089 0.000 4.770 33 I HA -0.059 4.112 4.170 0.002 0.000 0.327 33 I C 0.131 176.281 176.117 0.054 0.000 1.271 33 I CA 1.058 62.382 61.300 0.039 0.000 1.320 33 I CB 1.417 39.410 38.000 -0.011 0.000 1.319 33 I HN 0.065 8.359 8.210 0.140 0.000 0.462 34 R N 0.090 120.642 120.500 0.088 0.000 2.487 34 R HA 0.118 4.486 4.340 0.046 0.000 0.272 34 R C 0.543 176.867 176.300 0.040 0.000 0.928 34 R CA -0.253 55.885 56.100 0.063 0.000 1.077 34 R CB 1.164 31.517 30.300 0.089 0.000 1.265 34 R HN -0.080 8.261 8.270 0.119 0.000 0.537 35 G N 1.442 110.265 108.800 0.039 0.000 2.660 35 G HA2 -0.175 3.797 3.960 0.019 0.000 0.215 35 G HA3 -0.175 3.795 3.960 0.015 0.000 0.215 35 G C -2.334 172.572 174.900 0.009 0.000 1.345 35 G CA -0.933 44.179 45.100 0.020 0.000 0.877 35 G HN -0.176 8.147 8.290 0.054 0.000 0.549 36 P HA 0.210 4.613 4.420 -0.028 0.000 0.275 36 P C -1.548 175.742 177.300 -0.017 0.000 1.228 36 P CA -0.159 62.931 63.100 -0.017 0.000 0.786 36 P CB 0.579 32.270 31.700 -0.015 0.000 0.927 37 V N 2.173 122.068 119.914 -0.031 0.000 3.046 37 V HA 0.320 4.431 4.120 -0.016 0.000 0.316 37 V C -1.466 174.608 176.094 -0.033 0.000 1.104 37 V CA -1.704 60.580 62.300 -0.026 0.000 1.006 37 V CB 3.450 35.255 31.823 -0.031 0.000 1.058 37 V HN 0.216 8.257 8.190 -0.046 0.122 0.440 38 I N 1.655 122.210 120.570 -0.026 0.000 2.498 38 I HA 0.303 4.565 4.170 -0.042 -0.117 0.290 38 I C -1.493 174.610 176.117 -0.023 0.000 1.032 38 I CA -1.208 60.073 61.300 -0.030 0.000 1.073 38 I CB 2.694 40.680 38.000 -0.023 0.000 1.251 38 I HN 0.056 8.255 8.210 -0.018 0.000 0.426 39 E N 7.628 127.811 120.200 -0.028 0.000 2.331 39 E HA 0.386 4.740 4.350 0.007 0.000 0.275 39 E C -2.253 174.345 176.600 -0.002 0.000 0.895 39 E CA -1.707 54.695 56.400 0.003 0.000 0.753 39 E CB 4.082 33.799 29.700 0.029 0.000 1.216 39 E HN 0.777 9.002 8.360 -0.050 0.105 0.434 40 Q N 0.992 120.812 119.800 0.033 0.000 2.553 40 Q HA 0.747 5.203 4.340 0.004 -0.114 0.293 40 Q C -1.531 174.547 176.000 0.131 0.000 1.038 40 Q CA -1.373 54.459 55.803 0.048 0.000 0.777 40 Q CB 4.144 32.882 28.738 -0.000 0.000 1.487 40 Q HN 0.225 8.519 8.270 0.039 0.000 0.426 41 G N -1.592 107.320 108.800 0.185 0.000 2.470 41 G HA2 0.093 4.302 3.960 0.097 0.000 0.145 41 G HA3 0.093 4.132 3.960 0.133 0.000 0.145 41 G C -2.880 172.131 174.900 0.186 0.000 1.223 41 G CA 0.754 45.945 45.100 0.152 0.000 1.058 41 G HN 0.180 8.590 8.290 0.199 0.000 0.469 42 c N -0.285 118.380 118.600 0.107 0.000 2.802 42 c HA 0.822 5.458 4.570 0.110 0.000 0.307 42 c C -1.677 172.371 174.090 -0.070 0.000 1.222 42 c CA -2.450 53.911 56.329 0.054 0.000 1.580 42 c CB 2.481 45.010 42.510 0.032 0.000 2.119 42 c HN -0.012 8.261 8.230 0.070 0.000 0.479 43 V N 2.150 121.979 119.914 -0.141 0.000 3.181 43 V HA 0.183 4.188 4.120 -0.192 0.000 0.307 43 V C 0.062 176.069 176.094 -0.145 0.000 1.310 43 V CA -1.975 60.182 62.300 -0.237 0.000 1.067 43 V CB 2.562 34.048 31.823 -0.560 0.000 1.081 43 V HN 0.127 8.271 8.190 -0.077 0.000 0.453 44 A N 0.169 122.907 122.820 -0.136 0.000 1.952 44 A HA -0.119 4.166 4.320 -0.058 0.000 0.206 44 A C 0.118 177.667 177.584 -0.059 0.000 1.213 44 A CA 1.887 53.877 52.037 -0.079 0.000 0.690 44 A CB -0.135 18.820 19.000 -0.074 0.000 0.854 44 A HN 0.142 8.195 8.150 -0.162 0.000 0.485 45 T N -0.669 113.852 114.554 -0.055 0.000 2.841 45 T HA 0.038 4.388 4.350 -0.000 0.000 0.283 45 T C -0.827 173.871 174.700 -0.002 0.000 1.000 45 T CA -0.768 61.323 62.100 -0.015 0.000 0.977 45 T CB 1.501 70.367 68.868 -0.005 0.000 0.979 45 T HN -0.374 7.825 8.240 -0.068 0.000 0.446 46 c N 6.689 125.324 118.600 0.058 0.000 2.601 46 c HA 0.080 4.737 4.570 0.144 0.000 0.405 46 c C -0.702 173.463 174.090 0.124 0.000 1.441 46 c CA -2.145 54.267 56.329 0.138 0.000 1.555 46 c CB -0.920 41.725 42.510 0.225 0.000 2.450 46 c HN 0.360 8.630 8.230 0.066 0.000 0.614 47 P HA 0.120 4.571 4.420 0.052 0.000 0.272 47 P C -0.327 177.061 177.300 0.146 0.000 1.240 47 P CA -0.425 62.717 63.100 0.069 0.000 0.791 47 P CB 0.610 32.320 31.700 0.016 0.000 0.978 48 Q N -0.677 119.189 119.800 0.110 0.000 2.417 48 Q HA -0.242 4.195 4.340 0.162 0.000 0.183 48 Q C -0.640 175.485 176.000 0.208 0.000 0.908 48 Q CA 0.176 56.064 55.803 0.142 0.000 0.994 48 Q CB -2.622 26.156 28.738 0.067 0.000 1.557 48 Q HN 0.267 8.577 8.270 0.067 0.000 0.382 49 F N 0.172 120.059 119.950 -0.105 0.000 1.376 49 F HA -0.484 3.871 4.527 -0.287 0.000 0.066 49 F C -0.083 175.543 175.800 -0.290 0.000 0.132 49 F CA 2.402 60.270 58.000 -0.220 0.000 0.283 49 F CB -0.245 38.663 39.000 -0.154 0.000 0.714 49 F HN 0.435 8.910 8.300 0.466 0.106 0.665 50 R N -2.258 118.128 120.500 -0.191 0.000 2.736 50 R HA 0.100 4.419 4.340 -0.035 0.000 0.250 50 R C -0.631 175.655 176.300 -0.022 0.000 1.098 50 R CA -0.150 55.858 56.100 -0.153 0.000 0.978 50 R CB 1.139 31.241 30.300 -0.330 0.000 1.263 50 R HN 0.017 8.217 8.270 -0.118 0.000 0.460 51 S N 4.323 120.057 115.700 0.057 0.000 2.720 51 S HA -0.048 4.474 4.470 0.086 0.000 0.222 51 S C 0.195 174.874 174.600 0.131 0.000 0.958 51 S CA 1.478 59.729 58.200 0.086 0.000 0.943 51 S CB -0.033 63.204 63.200 0.062 0.000 0.779 51 S HN 0.453 8.792 8.310 0.050 0.000 0.526 52 N N 0.035 118.867 118.700 0.220 0.000 2.338 52 N HA 0.125 4.949 4.740 0.139 0.000 0.251 52 N C -1.757 173.945 175.510 0.320 0.000 1.199 52 N CA -0.204 52.981 53.050 0.226 0.000 0.879 52 N CB 0.341 38.941 38.487 0.188 0.000 1.159 52 N HN -0.358 8.060 8.380 0.247 0.110 0.514 53 Y N -1.920 118.381 120.300 0.002 0.000 2.719 53 Y HA 0.074 4.610 4.550 -0.024 0.000 0.335 53 Y C 0.192 176.085 175.900 -0.012 0.000 1.198 53 Y CA -0.610 57.478 58.100 -0.020 0.000 1.274 53 Y CB 1.316 39.746 38.460 -0.049 0.000 1.500 53 Y HN -0.891 7.566 8.280 0.402 0.064 0.616 54 R N -0.540 120.030 120.500 0.117 0.000 2.419 54 R HA 0.234 4.610 4.340 0.060 0.000 0.235 54 R C -1.115 175.224 176.300 0.065 0.000 0.899 54 R CA -0.158 55.977 56.100 0.058 0.000 1.048 54 R CB 1.835 32.136 30.300 0.003 0.000 1.182 54 R HN 0.311 8.649 8.270 0.113 0.000 0.544 55 S N -1.001 114.752 115.700 0.087 0.000 2.400 55 S HA -0.033 4.484 4.470 0.079 0.000 0.329 55 S C -2.745 171.868 174.600 0.021 0.000 0.795 55 S CA 0.203 58.438 58.200 0.059 0.000 0.823 55 S CB 0.792 64.007 63.200 0.025 0.000 1.155 55 S HN -0.291 8.101 8.310 0.137 0.000 0.473 56 L N 6.742 127.983 121.223 0.029 0.000 2.333 56 L HA 0.505 4.858 4.340 -0.260 -0.168 0.280 56 L C -1.822 175.103 176.870 0.091 0.000 1.004 56 L CA -1.540 53.207 54.840 -0.156 0.000 0.820 56 L CB 2.084 43.778 42.059 -0.609 0.000 1.247 56 L HN 0.140 8.441 8.230 0.118 0.000 0.416 57 L N 6.968 128.175 121.223 -0.027 0.000 2.345 57 L HA 0.336 4.802 4.340 0.209 0.000 0.274 57 L C -2.057 174.894 176.870 0.134 0.000 0.999 57 L CA -0.876 54.029 54.840 0.108 0.000 0.849 57 L CB 1.301 43.368 42.059 0.014 0.000 1.220 57 L HN -0.196 7.902 8.230 -0.220 0.000 0.422 58 c N 6.583 125.398 118.600 0.358 0.000 2.376 58 c HA 0.377 5.230 4.570 0.221 -0.151 0.335 58 c C -0.047 174.139 174.090 0.160 0.000 1.229 58 c CA -0.927 55.584 56.329 0.303 0.000 1.867 58 c CB 0.017 42.892 42.510 0.609 0.000 2.319 58 c HN 0.399 8.922 8.230 0.488 0.000 0.515 59 c N 6.106 124.782 118.600 0.127 0.000 3.270 59 c HA 0.140 4.744 4.570 0.057 0.000 0.369 59 c C 0.343 174.475 174.090 0.070 0.000 1.326 59 c CA -0.230 56.145 56.329 0.077 0.000 1.846 59 c CB 1.135 43.684 42.510 0.066 0.000 2.534 59 c HN 0.693 9.011 8.230 0.147 0.000 0.649 60 T N -0.164 114.446 114.554 0.094 0.000 4.881 60 T HA -0.435 3.967 4.350 0.087 0.000 0.318 60 T C -1.463 173.268 174.700 0.051 0.000 1.054 60 T CA 1.531 63.676 62.100 0.076 0.000 2.138 60 T CB -1.846 67.060 68.868 0.063 0.000 2.039 60 T HN 0.039 8.355 8.240 0.127 0.000 0.926 61 T N -5.313 109.270 114.554 0.050 0.000 2.821 61 T HA 0.145 4.581 4.350 0.032 -0.067 0.306 61 T C -2.353 172.369 174.700 0.037 0.000 1.313 61 T CA -1.804 60.318 62.100 0.036 0.000 1.012 61 T CB 2.481 71.367 68.868 0.030 0.000 1.298 61 T HN -0.827 7.386 8.240 0.059 0.062 0.502 62 D N -0.028 120.389 120.400 0.029 0.000 2.217 62 D HA 0.032 4.690 4.640 0.029 0.000 0.248 62 D C -0.266 176.047 176.300 0.022 0.000 1.008 62 D CA -0.899 53.116 54.000 0.025 0.000 0.914 62 D CB 1.640 42.453 40.800 0.020 0.000 1.182 62 D HN -0.082 8.304 8.370 0.025 0.000 0.451 63 N N -0.787 117.924 118.700 0.018 0.000 2.738 63 N HA -0.457 4.464 4.740 0.003 -0.179 0.249 63 N C -0.799 174.727 175.510 0.027 0.000 1.047 63 N CA 0.740 53.798 53.050 0.014 0.000 0.707 63 N CB -1.494 37.000 38.487 0.013 0.000 0.937 63 N HN 0.439 8.829 8.380 0.016 0.000 0.545 64 c N -4.998 113.621 118.600 0.031 0.000 2.976 64 c HA 0.182 4.778 4.570 0.045 0.000 0.274 64 c C -1.226 172.894 174.090 0.050 0.000 1.487 64 c CA -2.792 53.562 56.329 0.041 0.000 1.789 64 c CB -0.791 41.740 42.510 0.035 0.000 2.771 64 c HN 0.188 8.435 8.230 0.027 0.000 0.551 65 N N 1.567 120.296 118.700 0.048 0.000 2.240 65 N HA 0.165 4.946 4.740 0.069 0.000 0.302 65 N C -1.884 173.679 175.510 0.088 0.000 1.106 65 N CA 0.130 53.214 53.050 0.058 0.000 0.778 65 N CB 2.302 40.805 38.487 0.028 0.000 1.431 65 N HN -0.417 7.918 8.380 0.031 0.064 0.479 66 H N 0.000 119.075 119.070 0.008 0.000 2.539 66 H HA 0.000 4.560 4.556 0.007 0.000 0.296 66 H CA 0.000 56.052 56.048 0.007 0.000 1.023 66 H CB 0.000 29.765 29.762 0.006 0.000 1.292 66 H HN 0.000 8.366 8.280 0.143 0.000 0.496