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_A 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 -3.111 111.449 114.554 0.010 0.000 2.627 2 T HA 0.338 4.645 4.350 0.020 0.055 0.294 2 T C -1.557 173.151 174.700 0.013 0.000 1.230 2 T CA -1.014 61.094 62.100 0.013 0.000 1.084 2 T CB 1.036 69.908 68.868 0.007 0.000 1.693 2 T HN -0.354 7.891 8.240 0.008 0.000 0.465 3 c N -1.214 117.392 118.600 0.010 0.000 3.336 3 c HA 0.396 5.183 4.570 0.013 -0.209 0.291 3 c C -1.275 172.809 174.090 -0.010 0.000 1.363 3 c CA -0.274 56.060 56.329 0.009 0.000 1.737 3 c CB -0.119 42.403 42.510 0.020 0.000 2.274 3 c HN 0.259 8.494 8.230 0.009 0.000 0.663 4 L N -0.285 120.925 121.223 -0.022 0.000 2.471 4 L HA 0.240 4.540 4.340 -0.066 0.000 0.263 4 L C -1.792 175.051 176.870 -0.044 0.000 0.985 4 L CA -0.027 54.782 54.840 -0.052 0.000 0.868 4 L CB 1.912 43.931 42.059 -0.067 0.000 1.203 4 L HN -0.400 7.821 8.230 -0.014 0.000 0.429 5 I N 3.335 123.882 120.570 -0.039 0.000 2.917 5 I HA 0.030 4.183 4.170 -0.028 0.000 0.292 5 I C -0.719 175.383 176.117 -0.024 0.000 1.510 5 I CA 0.583 61.867 61.300 -0.027 0.000 0.858 5 I CB 0.273 38.264 38.000 -0.014 0.000 1.862 5 I HN 0.077 8.263 8.210 -0.039 0.000 0.615 6 S N 2.598 118.277 115.700 -0.036 0.000 6.541 6 S HA 0.083 4.547 4.470 -0.010 0.000 0.087 6 S C -1.247 173.339 174.600 -0.024 0.000 1.262 6 S CA 0.779 58.968 58.200 -0.020 0.000 1.323 6 S CB -0.151 63.045 63.200 -0.007 0.000 1.739 6 S HN -0.351 7.926 8.310 -0.055 0.000 0.531 7 P HA -0.027 4.417 4.420 0.039 0.000 0.196 7 P C 0.373 177.628 177.300 -0.075 0.000 1.105 7 P CA 1.243 64.308 63.100 -0.058 0.000 0.866 7 P CB -0.065 31.470 31.700 -0.275 0.000 0.706 8 S N -2.778 112.826 115.700 -0.161 0.000 2.593 8 S HA -0.123 4.326 4.470 -0.034 0.000 0.217 8 S C -0.619 173.942 174.600 -0.066 0.000 0.966 8 S CA 0.299 58.449 58.200 -0.083 0.000 0.914 8 S CB 0.682 63.823 63.200 -0.097 0.000 0.776 8 S HN -0.155 7.958 8.310 -0.329 0.000 0.523 9 S N 0.343 115.997 115.700 -0.077 0.000 3.667 9 S HA -0.202 4.239 4.470 -0.048 0.000 0.405 9 S C -0.803 173.772 174.600 -0.043 0.000 0.913 9 S CA 1.225 59.395 58.200 -0.049 0.000 1.288 9 S CB -0.662 62.521 63.200 -0.029 0.000 0.905 9 S HN 0.081 8.267 8.310 -0.104 0.061 0.550 10 T N -4.631 109.891 114.554 -0.055 0.000 3.624 10 T HA 0.408 4.743 4.350 -0.026 0.000 0.244 10 T C -2.450 172.233 174.700 -0.030 0.000 1.063 10 T CA -2.809 59.268 62.100 -0.037 0.000 1.252 10 T CB 0.412 69.254 68.868 -0.043 0.000 1.021 10 T HN -0.101 8.093 8.240 -0.076 0.000 0.590 11 P HA 0.173 4.649 4.420 -0.014 -0.065 0.274 11 P C -1.021 176.278 177.300 -0.002 0.000 1.237 11 P CA 0.020 63.113 63.100 -0.013 0.000 0.793 11 P CB 1.703 33.396 31.700 -0.011 0.000 0.977 12 Q N -0.029 119.776 119.800 0.007 0.000 1.778 12 Q HA 0.077 4.425 4.340 0.012 0.000 0.170 12 Q C -1.163 174.854 176.000 0.028 0.000 0.765 12 Q CA 1.118 56.931 55.803 0.016 0.000 0.842 12 Q CB 1.583 30.330 28.738 0.016 0.000 1.226 12 Q HN 0.548 8.823 8.270 0.010 0.000 0.387 13 T N 0.271 114.843 114.554 0.030 0.000 3.057 13 T HA 0.042 4.426 4.350 0.057 0.000 0.312 13 T C -0.871 173.846 174.700 0.028 0.000 1.227 13 T CA -0.919 61.206 62.100 0.041 0.000 0.929 13 T CB 0.931 69.825 68.868 0.045 0.000 1.986 13 T HN -0.143 8.110 8.240 0.022 0.000 0.579 14 c N -4.740 113.875 118.600 0.026 0.000 2.158 14 c HA 0.241 5.019 4.570 0.011 -0.202 0.324 14 c C -2.836 171.258 174.090 0.008 0.000 0.779 14 c CA -2.817 53.520 56.329 0.013 0.000 0.553 14 c CB -1.454 41.062 42.510 0.010 0.000 1.373 14 c HN -0.062 8.187 8.230 0.032 0.000 0.782 15 P HA 0.079 4.499 4.420 0.000 0.000 0.267 15 P C -0.764 176.536 177.300 -0.000 0.000 1.209 15 P CA -0.198 62.905 63.100 0.005 0.000 0.763 15 P CB 0.808 32.516 31.700 0.012 0.000 0.816 16 N N 2.796 121.492 118.700 -0.007 0.000 2.463 16 N HA -0.027 4.710 4.740 -0.005 0.000 0.181 16 N C 0.745 176.252 175.510 -0.005 0.000 1.078 16 N CA 1.527 54.573 53.050 -0.007 0.000 0.902 16 N CB 0.374 38.854 38.487 -0.013 0.000 0.970 16 N HN 0.430 8.803 8.380 -0.012 0.000 0.451 17 G N -1.230 107.567 108.800 -0.004 0.000 2.610 17 G HA2 0.106 4.065 3.960 -0.002 0.000 0.171 17 G HA3 0.106 4.064 3.960 -0.004 0.000 0.171 17 G C -1.489 173.412 174.900 0.002 0.000 1.281 17 G CA -0.126 44.973 45.100 -0.002 0.000 0.691 17 G HN -0.105 8.137 8.290 -0.004 0.046 0.691 18 Q N 1.079 120.881 119.800 0.003 0.000 2.222 18 Q HA 0.157 4.502 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 -0.569 55.239 55.803 0.008 0.000 0.899 18 Q CB 1.316 30.059 28.738 0.008 0.000 1.250 18 Q HN -0.136 8.134 8.270 -0.000 0.000 0.441 19 D N 2.070 122.480 120.400 0.017 0.000 2.338 19 D HA 0.042 4.696 4.640 0.022 0.000 0.255 19 D C -1.267 175.053 176.300 0.034 0.000 1.237 19 D CA 0.823 54.837 54.000 0.023 0.000 0.883 19 D CB 0.272 41.085 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 1.545 122.141 120.570 0.043 0.000 2.529 20 I HA 0.106 4.318 4.170 0.070 0.000 0.284 20 I C -2.170 174.006 176.117 0.097 0.000 1.088 20 I CA -1.161 60.180 61.300 0.068 0.000 1.062 20 I CB 3.462 41.498 38.000 0.060 0.000 1.218 20 I HN -0.313 7.920 8.210 0.038 0.000 0.442 21 c N 7.086 125.754 118.600 0.112 0.000 2.466 21 c HA 0.289 4.938 4.570 0.131 0.000 0.379 21 c C -1.265 172.963 174.090 0.230 0.000 1.251 21 c CA 0.041 56.452 56.329 0.137 0.000 2.263 21 c CB 0.888 43.453 42.510 0.091 0.000 2.511 21 c HN 0.627 8.915 8.230 0.097 0.000 0.573 22 F N 6.336 126.301 119.950 0.026 0.000 2.604 22 F HA 0.453 5.111 4.527 0.034 -0.111 0.316 22 F C -3.191 172.611 175.800 0.003 0.000 1.136 22 F CA -0.847 57.162 58.000 0.015 0.000 0.989 22 F CB 3.889 42.887 39.000 -0.003 0.000 1.258 22 F HN 0.054 8.514 8.300 0.267 0.000 0.451 23 L N 5.970 126.676 121.223 -0.861 0.000 2.365 23 L HA 0.452 4.617 4.340 -0.435 -0.086 0.273 23 L C -2.525 173.773 176.870 -0.953 0.000 1.000 23 L CA -0.845 53.591 54.840 -0.674 0.000 0.819 23 L CB 4.158 46.047 42.059 -0.282 0.000 1.284 23 L HN 0.027 7.802 8.230 -0.757 0.000 0.418 24 K N 4.287 124.347 120.400 -0.565 0.000 2.450 24 K HA 0.341 4.473 4.320 -0.314 0.000 0.257 24 K C -2.363 174.166 176.600 -0.118 0.000 0.953 24 K CA -1.154 54.961 56.287 -0.287 0.000 0.844 24 K CB 3.042 35.544 32.500 0.004 0.000 1.103 24 K HN 1.255 9.174 8.250 -0.332 0.132 0.429 25 A N 7.388 130.165 122.820 -0.073 0.000 2.431 25 A HA 0.890 5.349 4.320 -0.061 -0.176 0.318 25 A C -2.154 175.384 177.584 -0.075 0.000 1.330 25 A CA -1.660 50.343 52.037 -0.056 0.000 0.804 25 A CB 1.863 20.843 19.000 -0.033 0.000 1.135 25 A HN 0.222 8.354 8.150 -0.030 0.000 0.483 26 Q N 0.428 120.155 119.800 -0.122 0.000 2.707 26 Q HA 0.406 4.665 4.340 -0.136 0.000 0.307 26 Q C -1.432 174.492 176.000 -0.127 0.000 0.934 26 Q CA -1.538 54.160 55.803 -0.175 0.000 0.753 26 Q CB 3.437 31.945 28.738 -0.383 0.000 1.478 26 Q HN -0.273 7.935 8.270 -0.103 0.000 0.458 27 c N 0.319 118.847 118.600 -0.121 0.000 2.644 27 c HA 0.306 4.841 4.570 -0.058 0.000 0.417 27 c C -0.392 173.634 174.090 -0.107 0.000 1.304 27 c CA -0.921 55.358 56.329 -0.084 0.000 2.035 27 c CB -0.599 41.874 42.510 -0.062 0.000 2.673 27 c HN 0.435 8.582 8.230 -0.138 0.000 0.602 28 D N 4.636 124.977 120.400 -0.098 0.000 2.549 28 D HA 0.114 4.663 4.640 -0.151 0.000 0.251 28 D C -1.199 174.964 176.300 -0.228 0.000 1.153 28 D CA -0.446 53.469 54.000 -0.141 0.000 0.861 28 D CB 2.528 43.264 40.800 -0.106 0.000 1.207 28 D HN 0.223 8.553 8.370 -0.067 0.000 0.543 29 K N 5.585 125.776 120.400 -0.349 0.000 7.188 29 K HA -0.351 3.508 4.320 -0.768 0.000 0.734 29 K C -0.467 175.699 176.600 -0.724 0.000 2.514 29 K CA 0.745 56.547 56.287 -0.809 0.000 1.818 29 K CB 0.012 31.914 32.500 -0.997 0.000 2.025 29 K HN 0.523 8.610 8.250 -0.272 0.000 0.292 30 F N -2.765 117.173 119.950 -0.019 0.000 2.568 30 F HA -0.386 4.132 4.527 -0.015 0.000 0.650 30 F C 0.619 176.407 175.800 -0.020 0.000 0.492 30 F CA 1.270 59.260 58.000 -0.017 0.000 0.801 30 F CB -1.829 37.162 39.000 -0.014 0.000 1.661 30 F HN 0.197 8.219 8.300 -0.463 0.000 0.261 31 c N -2.319 116.348 118.600 0.111 0.000 4.167 31 c HA -0.399 4.184 4.570 0.022 0.000 0.293 31 c C -0.395 173.737 174.090 0.071 0.000 1.489 31 c CA 1.035 57.393 56.329 0.049 0.000 2.041 31 c CB -2.259 40.255 42.510 0.007 0.000 1.287 31 c HN 0.089 8.248 8.230 0.061 0.108 0.791 32 S N -2.645 113.123 115.700 0.114 0.000 3.004 32 S HA 0.035 4.533 4.470 0.046 0.000 0.244 32 S C -0.446 174.189 174.600 0.058 0.000 0.870 32 S CA 0.836 59.078 58.200 0.069 0.000 1.267 32 S CB 1.070 64.306 63.200 0.060 0.000 1.208 32 S HN 0.276 8.653 8.310 0.187 0.045 0.624 33 I N -0.617 120.006 120.570 0.089 0.000 4.770 33 I HA -0.058 4.113 4.170 0.003 0.000 0.327 33 I C 0.132 176.282 176.117 0.055 0.000 1.271 33 I CA 1.055 62.380 61.300 0.040 0.000 1.320 33 I CB 1.419 39.414 38.000 -0.007 0.000 1.319 33 I HN 0.068 8.362 8.210 0.140 0.000 0.462 34 R N 0.085 120.638 120.500 0.088 0.000 2.469 34 R HA 0.119 4.487 4.340 0.046 0.000 0.250 34 R C 0.551 176.875 176.300 0.040 0.000 0.909 34 R CA -0.248 55.890 56.100 0.063 0.000 1.050 34 R CB 1.176 31.529 30.300 0.089 0.000 1.256 34 R HN -0.077 8.265 8.270 0.119 0.000 0.550 35 G N 1.443 110.266 108.800 0.039 0.000 2.660 35 G HA2 -0.174 3.798 3.960 0.019 0.000 0.215 35 G HA3 -0.174 3.796 3.960 0.016 0.000 0.215 35 G C -2.341 172.564 174.900 0.009 0.000 1.345 35 G CA -0.933 44.179 45.100 0.020 0.000 0.877 35 G HN -0.174 8.148 8.290 0.054 0.000 0.549 36 P HA 0.212 4.615 4.420 -0.028 0.000 0.275 36 P C -1.540 175.749 177.300 -0.017 0.000 1.227 36 P CA -0.153 62.937 63.100 -0.017 0.000 0.781 36 P CB 0.578 32.269 31.700 -0.015 0.000 0.906 37 V N 2.272 122.168 119.914 -0.030 0.000 3.019 37 V HA 0.320 4.431 4.120 -0.015 0.000 0.317 37 V C -1.467 174.608 176.094 -0.032 0.000 1.094 37 V CA -1.703 60.582 62.300 -0.026 0.000 1.000 37 V CB 3.428 35.233 31.823 -0.030 0.000 1.060 37 V HN 0.272 8.313 8.190 -0.045 0.122 0.443 38 I N 1.727 122.282 120.570 -0.025 0.000 2.498 38 I HA 0.303 4.567 4.170 -0.040 -0.118 0.290 38 I C -1.490 174.614 176.117 -0.022 0.000 1.032 38 I CA -1.198 60.084 61.300 -0.029 0.000 1.073 38 I CB 2.655 40.641 38.000 -0.022 0.000 1.251 38 I HN 0.058 8.257 8.210 -0.017 0.000 0.426 39 E N 7.732 127.916 120.200 -0.026 0.000 2.331 39 E HA 0.387 4.742 4.350 0.008 0.000 0.275 39 E C -2.242 174.358 176.600 0.000 0.000 0.895 39 E CA -1.740 54.663 56.400 0.005 0.000 0.753 39 E CB 4.089 33.808 29.700 0.031 0.000 1.216 39 E HN 0.775 9.001 8.360 -0.048 0.106 0.434 40 Q N 0.938 120.759 119.800 0.035 0.000 2.615 40 Q HA 0.742 5.200 4.340 0.007 -0.114 0.298 40 Q C -1.538 174.541 176.000 0.132 0.000 1.023 40 Q CA -1.369 54.464 55.803 0.050 0.000 0.768 40 Q CB 4.141 32.879 28.738 0.001 0.000 1.500 40 Q HN 0.226 8.520 8.270 0.041 0.000 0.441 41 G N -1.619 107.293 108.800 0.187 0.000 2.470 41 G HA2 0.095 4.304 3.960 0.097 0.000 0.145 41 G HA3 0.095 4.134 3.960 0.133 0.000 0.145 41 G C -2.882 172.129 174.900 0.185 0.000 1.223 41 G CA 0.753 45.944 45.100 0.152 0.000 1.058 41 G HN 0.192 8.603 8.290 0.201 0.000 0.469 42 c N -0.294 118.370 118.600 0.106 0.000 2.802 42 c HA 0.826 5.462 4.570 0.110 0.000 0.307 42 c C -1.676 172.372 174.090 -0.070 0.000 1.222 42 c CA -2.475 53.887 56.329 0.054 0.000 1.580 42 c CB 2.512 45.041 42.510 0.032 0.000 2.119 42 c HN -0.011 8.261 8.230 0.070 0.000 0.479 43 V N 2.085 121.915 119.914 -0.139 0.000 3.181 43 V HA 0.182 4.187 4.120 -0.192 0.000 0.307 43 V C 0.061 176.069 176.094 -0.144 0.000 1.310 43 V CA -1.959 60.200 62.300 -0.235 0.000 1.067 43 V CB 2.583 34.071 31.823 -0.558 0.000 1.081 43 V HN 0.129 8.274 8.190 -0.074 0.000 0.453 44 A N 0.176 122.915 122.820 -0.135 0.000 1.952 44 A HA -0.121 4.164 4.320 -0.058 0.000 0.206 44 A C 0.122 177.671 177.584 -0.058 0.000 1.213 44 A CA 1.911 53.901 52.037 -0.078 0.000 0.690 44 A CB -0.132 18.823 19.000 -0.074 0.000 0.854 44 A HN 0.144 8.198 8.150 -0.161 0.000 0.485 45 T N -0.714 113.807 114.554 -0.054 0.000 2.841 45 T HA 0.038 4.389 4.350 0.001 0.000 0.283 45 T C -0.844 173.856 174.700 -0.001 0.000 1.000 45 T CA -0.769 61.322 62.100 -0.014 0.000 0.977 45 T CB 1.522 70.387 68.868 -0.005 0.000 0.979 45 T HN -0.376 7.823 8.240 -0.068 0.000 0.446 46 c N 6.757 125.393 118.600 0.059 0.000 2.601 46 c HA 0.077 4.734 4.570 0.146 0.000 0.405 46 c C -0.696 173.468 174.090 0.123 0.000 1.441 46 c CA -2.137 54.275 56.329 0.139 0.000 1.555 46 c CB -0.922 41.723 42.510 0.224 0.000 2.450 46 c HN 0.364 8.634 8.230 0.067 0.000 0.614 47 P HA 0.118 4.569 4.420 0.051 0.000 0.272 47 P C -0.326 177.061 177.300 0.144 0.000 1.240 47 P CA -0.423 62.718 63.100 0.068 0.000 0.791 47 P CB 0.606 32.316 31.700 0.015 0.000 0.978 48 Q N -0.701 119.165 119.800 0.109 0.000 2.634 48 Q HA -0.241 4.197 4.340 0.163 0.000 0.222 48 Q C -0.646 175.479 176.000 0.208 0.000 1.004 48 Q CA 0.170 56.059 55.803 0.142 0.000 0.965 48 Q CB -2.620 26.159 28.738 0.067 0.000 1.586 48 Q HN 0.267 8.577 8.270 0.067 0.000 0.409 49 F N 0.158 120.046 119.950 -0.105 0.000 1.376 49 F HA -0.484 3.870 4.527 -0.288 0.000 0.066 49 F C -0.090 175.537 175.800 -0.288 0.000 0.132 49 F CA 2.405 60.273 58.000 -0.220 0.000 0.283 49 F CB -0.248 38.660 39.000 -0.154 0.000 0.714 49 F HN 0.429 8.897 8.300 0.457 0.107 0.665 50 R N -2.246 118.143 120.500 -0.186 0.000 2.736 50 R HA 0.098 4.419 4.340 -0.032 0.000 0.250 50 R C -0.635 175.654 176.300 -0.018 0.000 1.098 50 R CA -0.143 55.868 56.100 -0.148 0.000 0.978 50 R CB 1.129 31.236 30.300 -0.321 0.000 1.263 50 R HN 0.017 8.220 8.270 -0.112 0.000 0.460 51 S N 4.326 120.062 115.700 0.059 0.000 2.720 51 S HA -0.049 4.474 4.470 0.087 0.000 0.222 51 S C 0.194 174.873 174.600 0.132 0.000 0.958 51 S CA 1.477 59.730 58.200 0.088 0.000 0.943 51 S CB -0.029 63.208 63.200 0.063 0.000 0.779 51 S HN 0.452 8.792 8.310 0.051 0.000 0.526 52 N N 0.037 118.870 118.700 0.222 0.000 2.338 52 N HA 0.127 4.950 4.740 0.139 0.000 0.251 52 N C -1.770 173.931 175.510 0.317 0.000 1.199 52 N CA -0.211 52.975 53.050 0.226 0.000 0.879 52 N CB 0.329 38.928 38.487 0.187 0.000 1.159 52 N HN -0.358 8.063 8.380 0.251 0.110 0.514 53 Y N -1.925 118.376 120.300 0.002 0.000 2.719 53 Y HA 0.075 4.611 4.550 -0.024 0.000 0.335 53 Y C 0.184 176.077 175.900 -0.012 0.000 1.198 53 Y CA -0.598 57.491 58.100 -0.019 0.000 1.274 53 Y CB 1.319 39.750 38.460 -0.048 0.000 1.500 53 Y HN -0.890 7.567 8.280 0.403 0.065 0.616 54 R N -0.556 120.016 120.500 0.119 0.000 2.419 54 R HA 0.235 4.611 4.340 0.060 0.000 0.235 54 R C -1.118 175.222 176.300 0.066 0.000 0.899 54 R CA -0.158 55.978 56.100 0.059 0.000 1.048 54 R CB 1.865 32.167 30.300 0.003 0.000 1.182 54 R HN 0.320 8.660 8.270 0.118 0.000 0.544 55 S N -0.985 114.768 115.700 0.088 0.000 2.400 55 S HA -0.032 4.485 4.470 0.079 0.000 0.329 55 S C -2.742 171.871 174.600 0.022 0.000 0.795 55 S CA 0.207 58.442 58.200 0.059 0.000 0.823 55 S CB 0.798 64.013 63.200 0.025 0.000 1.155 55 S HN -0.294 8.098 8.310 0.138 0.000 0.473 56 L N 6.765 128.005 121.223 0.029 0.000 2.333 56 L HA 0.509 4.862 4.340 -0.259 -0.169 0.280 56 L C -1.821 175.102 176.870 0.088 0.000 1.004 56 L CA -1.537 53.209 54.840 -0.156 0.000 0.820 56 L CB 2.086 43.782 42.059 -0.604 0.000 1.247 56 L HN 0.143 8.444 8.230 0.118 0.000 0.416 57 L N 6.982 128.187 121.223 -0.030 0.000 2.345 57 L HA 0.338 4.800 4.340 0.204 0.000 0.274 57 L C -2.057 174.890 176.870 0.129 0.000 0.999 57 L CA -0.873 54.029 54.840 0.103 0.000 0.849 57 L CB 1.296 43.362 42.059 0.012 0.000 1.220 57 L HN -0.199 7.898 8.230 -0.222 0.000 0.422 58 c N 6.569 125.380 118.600 0.351 0.000 2.376 58 c HA 0.372 5.221 4.570 0.216 -0.149 0.335 58 c C -0.059 174.126 174.090 0.158 0.000 1.229 58 c CA -0.913 55.595 56.329 0.299 0.000 1.867 58 c CB 0.029 42.901 42.510 0.603 0.000 2.319 58 c HN 0.402 8.921 8.230 0.481 0.000 0.515 59 c N 6.084 124.759 118.600 0.125 0.000 3.270 59 c HA 0.142 4.746 4.570 0.056 0.000 0.369 59 c C 0.334 174.466 174.090 0.070 0.000 1.326 59 c CA -0.235 56.139 56.329 0.076 0.000 1.846 59 c CB 1.146 43.695 42.510 0.065 0.000 2.534 59 c HN 0.703 9.020 8.230 0.144 0.000 0.649 60 T N -0.177 114.433 114.554 0.094 0.000 4.881 60 T HA -0.436 3.966 4.350 0.087 0.000 0.318 60 T C -1.461 173.269 174.700 0.051 0.000 1.054 60 T CA 1.533 63.679 62.100 0.075 0.000 2.138 60 T CB -1.851 67.055 68.868 0.063 0.000 2.039 60 T HN 0.037 8.352 8.240 0.126 0.000 0.926 61 T N -5.303 109.281 114.554 0.050 0.000 2.821 61 T HA 0.144 4.581 4.350 0.032 -0.068 0.306 61 T C -2.341 172.381 174.700 0.036 0.000 1.313 61 T CA -1.809 60.312 62.100 0.036 0.000 1.012 61 T CB 2.484 71.370 68.868 0.030 0.000 1.298 61 T HN -0.827 7.386 8.240 0.059 0.063 0.502 62 D N -0.018 120.399 120.400 0.029 0.000 2.181 62 D HA 0.033 4.691 4.640 0.029 0.000 0.248 62 D C -0.280 176.033 176.300 0.022 0.000 1.020 62 D CA -0.874 53.142 54.000 0.025 0.000 0.891 62 D CB 1.596 42.408 40.800 0.020 0.000 1.187 62 D HN -0.077 8.308 8.370 0.025 0.000 0.443 63 N N -0.748 117.962 118.700 0.017 0.000 2.738 63 N HA -0.452 4.468 4.740 0.003 -0.179 0.249 63 N C -0.796 174.730 175.510 0.026 0.000 1.047 63 N CA 0.742 53.800 53.050 0.014 0.000 0.707 63 N CB -1.488 37.007 38.487 0.013 0.000 0.937 63 N HN 0.441 8.831 8.380 0.016 0.000 0.545 64 c N -4.991 113.627 118.600 0.031 0.000 2.976 64 c HA 0.182 4.779 4.570 0.044 0.000 0.274 64 c C -1.221 172.899 174.090 0.049 0.000 1.487 64 c CA -2.787 53.566 56.329 0.040 0.000 1.789 64 c CB -0.812 41.719 42.510 0.035 0.000 2.771 64 c HN 0.191 8.437 8.230 0.027 0.000 0.551 65 N N 1.574 120.302 118.700 0.047 0.000 2.240 65 N HA 0.164 4.945 4.740 0.068 0.000 0.302 65 N C -1.890 173.672 175.510 0.087 0.000 1.106 65 N CA 0.131 53.215 53.050 0.057 0.000 0.778 65 N CB 2.309 40.812 38.487 0.027 0.000 1.431 65 N HN -0.425 7.910 8.380 0.031 0.063 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