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 1nor_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEcHNQQSSQ PPTTKTcSGE TNcYKKWWSD HRGTIIERGc GcPKVKPGVN DATA SEQUENCE LNccRTDRcN N 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 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 1 L C 0.000 176.855 176.870 -0.025 0.000 1.165 1 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 1 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 2 E N 6.134 126.309 120.200 -0.043 0.000 2.115 2 E HA 0.655 5.138 4.350 -0.062 -0.170 0.282 2 E C -1.101 175.435 176.600 -0.107 0.000 0.987 2 E CA -0.981 55.376 56.400 -0.071 0.000 0.797 2 E CB 1.533 31.186 29.700 -0.078 0.000 1.086 2 E HN -0.059 8.432 8.360 -0.040 -0.155 0.397 3 c N 5.347 123.879 118.600 -0.113 0.000 3.044 3 c HA 0.362 4.921 4.570 -0.185 -0.100 0.315 3 c C -0.914 173.075 174.090 -0.169 0.000 1.320 3 c CA -1.067 55.180 56.329 -0.137 0.000 1.582 3 c CB 4.237 46.715 42.510 -0.053 0.000 2.039 3 c HN 0.764 8.942 8.230 -0.087 0.000 0.466 4 H N 0.125 119.169 119.070 -0.044 0.000 2.671 4 H HA 0.312 5.055 4.556 -0.039 -0.211 0.372 4 H C -0.024 175.271 175.328 -0.056 0.000 1.227 4 H CA 1.417 57.436 56.048 -0.048 0.000 1.426 4 H CB 1.142 30.871 29.762 -0.055 0.000 1.480 4 H HN 0.055 8.575 8.280 -0.026 -0.256 0.611 5 N N -2.302 116.455 118.700 0.095 0.000 2.372 5 N HA 0.201 4.944 4.740 0.004 0.000 0.242 5 N C -0.507 175.013 175.510 0.018 0.000 1.124 5 N CA 0.170 53.237 53.050 0.028 0.000 0.824 5 N CB 3.482 41.978 38.487 0.016 0.000 1.468 5 N HN 0.090 8.555 8.380 0.142 0.000 0.470 6 Q N -1.253 118.564 119.800 0.027 0.000 2.379 6 Q HA -0.315 4.023 4.340 -0.004 0.000 0.320 6 Q C -1.367 174.618 176.000 -0.025 0.000 1.153 6 Q CA 1.006 56.806 55.803 -0.005 0.000 0.993 6 Q CB 0.085 28.811 28.738 -0.020 0.000 1.265 6 Q HN -0.609 7.696 8.270 0.058 0.000 0.423 7 Q N -1.508 118.273 119.800 -0.031 0.000 2.456 7 Q HA 0.220 4.536 4.340 -0.040 0.000 0.283 7 Q C -0.537 175.428 176.000 -0.058 0.000 1.084 7 Q CA -1.136 54.645 55.803 -0.036 0.000 0.801 7 Q CB 3.648 32.379 28.738 -0.011 0.000 1.434 7 Q HN -0.510 7.908 8.270 -0.028 -0.164 0.419 8 S N 1.722 117.374 115.700 -0.079 0.000 4.159 8 S HA -0.433 4.044 4.470 -0.134 -0.087 0.541 8 S C -0.295 174.246 174.600 -0.099 0.000 1.865 8 S CA 2.310 60.447 58.200 -0.104 0.000 4.249 8 S CB -0.800 62.344 63.200 -0.094 0.000 0.215 8 S HN 0.646 8.746 8.310 -0.073 0.166 0.455 9 S N 1.466 117.117 115.700 -0.081 0.000 2.941 9 S HA 0.132 4.546 4.470 -0.094 0.000 0.248 9 S C -0.689 173.872 174.600 -0.064 0.000 0.962 9 S CA -0.971 57.182 58.200 -0.079 0.000 1.092 9 S CB 1.596 64.754 63.200 -0.070 0.000 1.113 9 S HN -0.065 8.203 8.310 -0.070 0.000 0.512 10 Q N 2.961 122.725 119.800 -0.060 0.000 2.526 10 Q HA 0.132 4.451 4.340 -0.036 0.000 0.207 10 Q C -1.902 174.070 176.000 -0.047 0.000 1.078 10 Q CA -0.413 55.364 55.803 -0.043 0.000 1.041 10 Q CB 0.147 28.867 28.738 -0.031 0.000 1.228 10 Q HN -0.599 7.632 8.270 -0.065 0.000 0.603 11 P HA 0.208 4.608 4.420 -0.033 0.000 0.277 11 P C -2.218 175.074 177.300 -0.013 0.000 1.271 11 P CA -1.917 61.169 63.100 -0.023 0.000 0.795 11 P CB -0.696 30.997 31.700 -0.011 0.000 1.101 12 P HA 0.023 4.464 4.420 0.035 0.000 0.256 12 P C -1.516 175.849 177.300 0.108 0.000 1.688 12 P CA -0.298 62.835 63.100 0.055 0.000 1.162 12 P CB -1.335 30.395 31.700 0.050 0.000 1.870 13 T N 2.920 117.550 114.554 0.126 0.000 2.855 13 T HA 0.192 4.572 4.350 0.050 0.000 0.281 13 T C -1.088 173.665 174.700 0.088 0.000 1.007 13 T CA -1.837 60.311 62.100 0.080 0.000 1.009 13 T CB 2.310 71.202 68.868 0.040 0.000 0.983 13 T HN -0.077 8.209 8.240 0.121 0.026 0.455 14 T N 2.600 117.151 114.554 -0.004 0.000 2.888 14 T HA 0.768 5.233 4.350 -0.089 -0.168 0.288 14 T C -0.914 173.755 174.700 -0.052 0.000 1.063 14 T CA -1.572 60.478 62.100 -0.083 0.000 1.010 14 T CB 3.151 71.907 68.868 -0.187 0.000 1.214 14 T HN 0.079 8.316 8.240 -0.005 0.000 0.533 15 K N -0.241 120.122 120.400 -0.062 0.000 2.587 15 K HA 0.332 4.633 4.320 -0.032 0.000 0.276 15 K C -2.163 174.413 176.600 -0.039 0.000 0.956 15 K CA -0.191 56.073 56.287 -0.037 0.000 0.857 15 K CB 4.517 37.005 32.500 -0.020 0.000 1.431 15 K HN 0.613 8.809 8.250 -0.089 0.000 0.420 16 T N 3.945 118.484 114.554 -0.026 0.000 2.806 16 T HA 0.495 4.971 4.350 -0.027 -0.141 0.290 16 T C -0.114 174.580 174.700 -0.010 0.000 0.966 16 T CA 0.036 62.123 62.100 -0.021 0.000 1.060 16 T CB 0.566 69.424 68.868 -0.018 0.000 0.927 16 T HN 0.059 8.287 8.240 -0.022 0.000 0.485 17 c N 7.061 125.657 118.600 -0.006 0.000 2.364 17 c HA 0.210 4.784 4.570 0.006 0.000 0.356 17 c C -0.206 173.888 174.090 0.007 0.000 1.201 17 c CA -0.959 55.373 56.329 0.005 0.000 2.227 17 c CB 1.258 43.775 42.510 0.013 0.000 2.387 17 c HN 0.488 8.603 8.230 -0.009 0.110 0.546 18 S N 1.832 117.538 115.700 0.011 0.000 2.473 18 S HA 0.117 4.592 4.470 0.008 0.000 0.307 18 S C 0.751 175.360 174.600 0.015 0.000 1.094 18 S CA -0.127 58.079 58.200 0.011 0.000 1.070 18 S CB 0.831 64.036 63.200 0.009 0.000 1.019 18 S HN 0.328 8.646 8.310 0.014 0.000 0.480 19 G N 7.973 116.781 108.800 0.014 0.000 2.990 19 G HA2 -0.433 3.535 3.960 0.013 0.000 0.225 19 G HA3 -0.433 3.537 3.960 0.016 0.000 0.225 19 G C -0.686 174.226 174.900 0.020 0.000 1.304 19 G CA 0.648 45.757 45.100 0.015 0.000 0.816 19 G HN 0.627 8.923 8.290 0.011 0.000 0.528 20 E N 3.477 123.693 120.200 0.025 0.000 2.223 20 E HA 0.033 4.403 4.350 0.033 0.000 0.282 20 E C -1.077 175.541 176.600 0.031 0.000 1.046 20 E CA -0.304 56.116 56.400 0.034 0.000 0.857 20 E CB 0.379 30.108 29.700 0.048 0.000 1.055 20 E HN -0.281 7.985 8.360 0.025 0.109 0.409 21 T N 4.724 119.298 114.554 0.032 0.000 3.275 21 T HA 0.135 4.499 4.350 0.023 0.000 0.265 21 T C -1.396 173.327 174.700 0.038 0.000 0.978 21 T CA -1.482 60.635 62.100 0.028 0.000 0.923 21 T CB -0.559 68.322 68.868 0.021 0.000 1.126 21 T HN 0.062 8.322 8.240 0.033 0.000 0.538 22 N N -1.522 117.211 118.700 0.054 0.000 2.494 22 N HA 0.169 4.947 4.740 0.064 0.000 0.270 22 N C -1.978 173.593 175.510 0.103 0.000 1.285 22 N CA -0.588 52.507 53.050 0.075 0.000 0.812 22 N CB 4.051 42.588 38.487 0.084 0.000 1.557 22 N HN -0.609 7.764 8.380 0.056 0.040 0.487 23 c N -2.137 116.536 118.600 0.122 0.000 3.086 23 c HA 0.696 5.515 4.570 0.149 -0.161 0.311 23 c C -2.128 172.083 174.090 0.202 0.000 1.260 23 c CA -1.134 55.267 56.329 0.121 0.000 1.426 23 c CB 2.871 45.402 42.510 0.034 0.000 1.826 23 c HN 0.692 8.991 8.230 0.115 0.000 0.474 24 Y N -3.455 116.896 120.300 0.085 0.000 2.615 24 Y HA 1.012 5.751 4.550 0.115 -0.120 0.341 24 Y C -2.869 173.120 175.900 0.148 0.000 1.089 24 Y CA -2.258 55.909 58.100 0.111 0.000 1.049 24 Y CB 3.597 42.114 38.460 0.094 0.000 1.296 24 Y HN 1.017 9.205 8.280 -0.153 0.000 0.470 25 K N -1.730 118.859 120.400 0.315 0.000 2.427 25 K HA 0.617 5.111 4.320 0.099 -0.115 0.252 25 K C -1.392 175.579 176.600 0.618 0.000 0.931 25 K CA -1.584 54.892 56.287 0.314 0.000 0.793 25 K CB 3.325 35.956 32.500 0.217 0.000 1.211 25 K HN 0.865 9.373 8.250 0.430 0.000 0.426 26 K N 0.580 121.321 120.400 0.569 0.000 2.427 26 K HA 0.907 5.568 4.320 0.260 -0.184 0.252 26 K C -2.049 174.931 176.600 0.633 0.000 0.931 26 K CA -1.438 55.147 56.287 0.497 0.000 0.793 26 K CB 3.555 36.289 32.500 0.390 0.000 1.211 26 K HN 0.994 9.491 8.250 0.412 0.000 0.426 27 W N -1.388 120.049 121.300 0.228 0.000 3.137 27 W HA 0.902 5.737 4.660 0.009 -0.169 0.324 27 W C -3.067 173.632 176.519 0.299 0.000 1.253 27 W CA -0.931 56.493 57.345 0.131 0.000 1.183 27 W CB 3.784 33.246 29.460 0.004 0.000 1.424 27 W HN 0.712 8.661 8.180 -0.201 0.110 0.566 28 W N -3.196 118.179 121.300 0.125 0.000 3.800 28 W HA 0.518 5.147 4.660 -0.053 0.000 0.299 28 W C -2.445 174.129 176.519 0.091 0.000 1.231 28 W CA -0.245 57.113 57.345 0.022 0.000 1.232 28 W CB 1.925 31.368 29.460 -0.028 0.000 1.291 28 W HN 0.624 8.751 8.180 -0.090 0.000 0.514 29 S N 5.854 121.670 115.700 0.192 0.000 2.586 29 S HA 0.131 4.710 4.470 0.003 -0.107 0.274 29 S C -0.558 174.158 174.600 0.193 0.000 1.281 29 S CA -0.263 58.002 58.200 0.108 0.000 1.035 29 S CB 0.965 64.231 63.200 0.109 0.000 0.962 29 S HN 0.121 8.572 8.310 0.235 0.000 0.512 30 D N 4.037 124.518 120.400 0.135 0.000 2.668 30 D HA 0.251 5.057 4.640 0.277 0.000 0.249 30 D C 1.260 177.675 176.300 0.191 0.000 1.150 30 D CA -1.240 52.886 54.000 0.210 0.000 1.090 30 D CB 0.042 40.957 40.800 0.191 0.000 1.244 30 D HN 0.334 8.627 8.370 0.066 0.116 0.636 31 H N -1.984 117.127 119.070 0.068 0.000 2.257 31 H HA -0.232 4.351 4.556 0.046 0.000 0.292 31 H C 0.832 176.180 175.328 0.033 0.000 1.075 31 H CA 2.667 58.743 56.048 0.046 0.000 1.212 31 H CB 0.370 30.156 29.762 0.040 0.000 1.354 31 H HN 0.077 8.582 8.280 0.376 0.000 0.497 32 R N -1.437 119.161 120.500 0.162 0.000 2.782 32 R HA 0.174 4.546 4.340 0.055 0.000 0.293 32 R C -1.627 174.703 176.300 0.049 0.000 1.333 32 R CA -0.248 55.899 56.100 0.079 0.000 1.479 32 R CB 0.234 30.576 30.300 0.071 0.000 1.306 32 R HN -0.278 8.196 8.270 0.197 -0.086 0.654 33 G N -0.773 108.051 108.800 0.040 0.000 2.488 33 G HA2 0.079 4.034 3.960 -0.008 0.000 0.301 33 G HA3 0.079 4.097 3.960 -0.006 -0.063 0.301 33 G C -2.634 172.249 174.900 -0.028 0.000 1.339 33 G CA 0.705 45.805 45.100 -0.001 0.000 0.803 33 G HN -0.691 7.617 8.290 0.056 0.016 0.482 34 T N 0.675 115.178 114.554 -0.085 0.000 3.109 34 T HA 0.346 4.735 4.350 -0.164 -0.137 0.311 34 T C -1.195 173.345 174.700 -0.267 0.000 1.011 34 T CA 0.169 62.185 62.100 -0.141 0.000 1.026 34 T CB 2.165 70.999 68.868 -0.056 0.000 1.047 34 T HN -0.030 8.159 8.240 -0.085 0.000 0.448 35 I N 8.181 128.412 120.570 -0.565 0.000 2.353 35 I HA 0.060 3.955 4.170 -0.458 0.000 0.293 35 I C -1.631 174.136 176.117 -0.583 0.000 0.992 35 I CA -0.232 60.612 61.300 -0.761 0.000 1.268 35 I CB 1.649 38.809 38.000 -1.401 0.000 1.387 35 I HN 0.769 8.550 8.210 -0.715 0.000 0.478 36 I N 5.896 126.289 120.570 -0.296 0.000 2.730 36 I HA 0.587 4.939 4.170 0.052 -0.151 0.298 36 I C -1.171 174.931 176.117 -0.025 0.000 1.089 36 I CA -1.192 60.065 61.300 -0.073 0.000 1.041 36 I CB 4.134 42.098 38.000 -0.060 0.000 1.235 36 I HN -0.227 7.821 8.210 -0.270 0.000 0.423 37 E N 4.961 125.216 120.200 0.092 0.000 2.354 37 E HA 0.435 4.804 4.350 0.031 0.000 0.283 37 E C -2.593 174.046 176.600 0.065 0.000 0.938 37 E CA -0.828 55.624 56.400 0.086 0.000 0.777 37 E CB 4.284 34.078 29.700 0.157 0.000 1.222 37 E HN 0.990 9.460 8.360 0.183 0.000 0.423 38 R N 3.440 123.916 120.500 -0.041 0.000 2.888 38 R HA 0.926 5.219 4.340 -0.275 -0.117 0.264 38 R C -0.497 175.623 176.300 -0.300 0.000 1.045 38 R CA -1.762 54.226 56.100 -0.186 0.000 0.962 38 R CB 4.207 34.448 30.300 -0.098 0.000 1.210 38 R HN 0.204 8.457 8.270 -0.028 0.000 0.479 39 G N -1.655 106.825 108.800 -0.534 0.000 2.342 39 G HA2 0.112 3.966 3.960 -0.177 0.000 0.297 39 G HA3 0.112 3.865 3.960 -0.345 0.000 0.297 39 G C -3.025 171.679 174.900 -0.326 0.000 1.313 39 G CA 0.055 44.928 45.100 -0.379 0.000 0.830 39 G HN -0.065 7.837 8.290 -0.647 0.000 0.506 40 c N 1.391 119.964 118.600 -0.046 0.000 2.382 40 c HA 0.653 5.365 4.570 0.065 -0.102 0.363 40 c C 0.432 174.696 174.090 0.290 0.000 1.213 40 c CA -0.442 55.940 56.329 0.087 0.000 2.363 40 c CB 1.092 43.639 42.510 0.062 0.000 2.397 40 c HN 0.360 8.585 8.230 -0.008 0.000 0.573 41 G N 3.196 112.158 108.800 0.269 0.000 2.472 41 G HA2 -0.194 3.999 3.960 0.137 0.000 0.205 41 G HA3 -0.194 3.898 3.960 0.218 0.000 0.205 41 G C -3.085 171.970 174.900 0.258 0.000 1.270 41 G CA -0.083 45.157 45.100 0.233 0.000 0.974 41 G HN 0.498 8.767 8.290 0.194 0.138 0.542 42 c N 2.965 121.566 118.600 0.002 0.000 3.226 42 c HA 0.509 4.940 4.570 -0.232 0.000 0.365 42 c C -2.164 171.761 174.090 -0.275 0.000 1.027 42 c CA -2.635 53.609 56.329 -0.142 0.000 1.319 42 c CB 0.504 43.007 42.510 -0.011 0.000 1.718 42 c HN 0.178 8.391 8.230 -0.027 0.000 0.554 43 P HA 0.218 4.487 4.420 -0.251 0.000 0.289 43 P C -1.516 175.643 177.300 -0.234 0.000 1.299 43 P CA -0.874 61.998 63.100 -0.379 0.000 0.766 43 P CB 0.950 32.353 31.700 -0.495 0.000 1.226 44 K N -0.332 119.970 120.400 -0.164 0.000 2.249 44 K HA 0.010 4.271 4.320 -0.099 0.000 0.280 44 K C -0.486 176.047 176.600 -0.112 0.000 1.033 44 K CA -0.789 55.430 56.287 -0.113 0.000 0.946 44 K CB 0.712 33.160 32.500 -0.086 0.000 1.005 44 K HN 0.017 8.172 8.250 -0.157 0.000 0.469 45 V N 3.990 123.850 119.914 -0.090 0.000 2.415 45 V HA -0.022 4.040 4.120 -0.097 0.000 0.267 45 V C -0.803 175.241 176.094 -0.084 0.000 1.042 45 V CA 0.012 62.260 62.300 -0.086 0.000 1.000 45 V CB 0.134 31.916 31.823 -0.067 0.000 1.015 45 V HN 0.157 8.300 8.190 -0.078 0.000 0.478 46 K N 10.030 130.372 120.400 -0.097 0.000 2.098 46 K HA 0.486 4.757 4.320 -0.082 0.000 0.258 46 K C -1.852 174.689 176.600 -0.099 0.000 0.973 46 K CA -2.816 53.414 56.287 -0.096 0.000 0.898 46 K CB 0.873 33.308 32.500 -0.108 0.000 1.057 46 K HN 0.228 8.415 8.250 -0.106 0.000 0.447 47 P HA 0.060 4.435 4.420 -0.076 0.000 0.276 47 P C 0.186 177.432 177.300 -0.089 0.000 1.230 47 P CA 0.487 63.541 63.100 -0.077 0.000 0.776 47 P CB -0.202 31.463 31.700 -0.059 0.000 0.888 48 G N 2.169 110.919 108.800 -0.084 0.000 2.279 48 G HA2 -0.321 3.606 3.960 -0.055 0.000 0.223 48 G HA3 -0.321 3.584 3.960 -0.091 0.000 0.223 48 G C -1.060 173.781 174.900 -0.097 0.000 1.015 48 G CA -0.214 44.837 45.100 -0.081 0.000 0.621 48 G HN 0.457 8.700 8.290 -0.078 0.000 0.506 49 V N 2.115 121.948 119.914 -0.135 0.000 2.581 49 V HA 0.036 4.115 4.120 -0.070 0.000 0.303 49 V C -1.344 174.625 176.094 -0.209 0.000 1.041 49 V CA -1.011 61.205 62.300 -0.142 0.000 0.907 49 V CB 1.643 33.348 31.823 -0.196 0.000 0.994 49 V HN -0.692 7.324 8.190 -0.135 0.093 0.442 50 N N 5.997 124.485 118.700 -0.354 0.000 2.472 50 N HA 0.121 4.541 4.740 -0.534 0.000 0.277 50 N C -1.409 173.664 175.510 -0.729 0.000 1.081 50 N CA -0.895 51.699 53.050 -0.760 0.000 0.973 50 N CB 0.700 38.196 38.487 -1.651 0.000 1.105 50 N HN 0.118 8.345 8.380 -0.255 0.000 0.470 51 L N 2.864 123.782 121.223 -0.508 0.000 2.472 51 L HA 0.588 5.119 4.340 -0.045 -0.218 0.260 51 L C -1.969 174.908 176.870 0.011 0.000 0.963 51 L CA -0.402 54.347 54.840 -0.152 0.000 0.829 51 L CB 4.134 46.167 42.059 -0.044 0.000 1.348 51 L HN 0.227 8.192 8.230 -0.442 0.000 0.408 52 N N 2.859 121.709 118.700 0.250 0.000 2.336 52 N HA 0.169 5.015 4.740 0.177 0.000 0.290 52 N C -2.287 173.382 175.510 0.265 0.000 1.058 52 N CA -0.937 52.275 53.050 0.270 0.000 0.865 52 N CB 3.288 42.017 38.487 0.404 0.000 1.581 52 N HN 0.681 9.181 8.380 0.365 0.098 0.480 53 c N 2.651 121.359 118.600 0.180 0.000 2.376 53 c HA 0.575 5.294 4.570 0.247 0.000 0.335 53 c C -0.366 173.804 174.090 0.134 0.000 1.229 53 c CA -0.198 56.234 56.329 0.172 0.000 1.867 53 c CB 1.148 43.722 42.510 0.106 0.000 2.319 53 c HN 0.392 8.706 8.230 0.140 0.000 0.515 54 c N 1.912 120.589 118.600 0.130 0.000 3.311 54 c HA 0.350 4.967 4.570 0.079 0.000 0.325 54 c C -1.457 172.681 174.090 0.080 0.000 1.352 54 c CA -1.535 54.850 56.329 0.093 0.000 1.308 54 c CB 3.045 45.608 42.510 0.088 0.000 1.619 54 c HN 0.867 9.190 8.230 0.155 0.000 0.469 55 R N -1.585 118.950 120.500 0.058 0.000 2.613 55 R HA 0.226 4.598 4.340 0.053 0.000 0.361 55 R C -1.067 175.254 176.300 0.035 0.000 1.072 55 R CA -0.772 55.356 56.100 0.047 0.000 1.089 55 R CB 0.636 30.959 30.300 0.038 0.000 1.343 55 R HN 0.372 8.674 8.270 0.053 0.000 0.571 56 T N -0.750 113.826 114.554 0.037 0.000 2.902 56 T HA 0.109 4.470 4.350 0.018 0.000 0.283 56 T C -0.680 174.030 174.700 0.017 0.000 1.009 56 T CA -1.420 60.696 62.100 0.025 0.000 1.051 56 T CB 1.468 70.353 68.868 0.028 0.000 0.999 56 T HN -0.754 7.441 8.240 0.047 0.073 0.474 57 D N 2.641 123.041 120.400 0.000 0.000 2.455 57 D HA -0.278 4.410 4.640 -0.028 -0.065 0.241 57 D C 0.639 176.920 176.300 -0.032 0.000 1.138 57 D CA 1.952 55.937 54.000 -0.025 0.000 0.877 57 D CB 0.323 41.101 40.800 -0.036 0.000 1.187 57 D HN 0.234 8.605 8.370 0.001 0.000 0.451 58 R N -1.201 119.251 120.500 -0.080 0.000 3.610 58 R HA -0.493 3.951 4.340 -0.152 -0.195 0.274 58 R C 0.112 176.482 176.300 0.117 0.000 1.123 58 R CA 1.387 57.431 56.100 -0.094 0.000 0.747 58 R CB -2.570 27.555 30.300 -0.293 0.000 1.149 58 R HN 0.170 8.383 8.270 -0.095 0.000 0.471 59 c N -4.780 113.861 118.600 0.068 0.000 2.481 59 c HA -0.038 4.571 4.570 0.066 0.000 0.275 59 c C 0.193 174.331 174.090 0.080 0.000 1.419 59 c CA -0.212 56.159 56.329 0.071 0.000 1.773 59 c CB 0.169 42.713 42.510 0.057 0.000 1.862 59 c HN -0.288 7.928 8.230 0.036 0.035 0.530 60 N N 2.247 121.004 118.700 0.094 0.000 3.083 60 N HA -0.060 4.714 4.740 0.056 0.000 0.260 60 N C -1.649 173.897 175.510 0.059 0.000 1.163 60 N CA -1.267 51.819 53.050 0.061 0.000 1.060 60 N CB -1.806 36.681 38.487 0.001 0.000 1.345 60 N HN -0.027 8.365 8.380 0.096 0.045 0.515 61 N N 0.000 118.679 118.700 -0.034 0.000 1.763 61 N HA 0.000 4.573 4.740 -0.278 0.000 0.220 61 N CA 0.000 52.912 53.050 -0.230 0.000 0.885 61 N CB 0.000 38.261 38.487 -0.376 0.000 1.341 61 N HN 0.000 8.324 8.380 -0.036 0.035 0.667