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 1kbs_1_A DATA FIRST_RESID 1 DATA SEQUENCE RKcNKLVPLF YKTcPAGKNL cYKMFMVSNL TVPVKRGcID VcPKNSALVK DATA SEQUENCE YVccNTDRcN 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 4.353 4.340 0.021 0.000 0.208 1 R C 0.000 176.315 176.300 0.025 0.000 0.893 1 R CA 0.000 56.113 56.100 0.022 0.000 0.921 1 R CB 0.000 30.314 30.300 0.023 0.000 0.687 2 K N -2.960 117.457 120.400 0.029 0.000 2.556 2 K HA 0.369 4.711 4.320 0.027 -0.006 0.289 2 K C -2.708 173.913 176.600 0.035 0.000 1.040 2 K CA -1.515 54.792 56.287 0.032 0.000 0.894 2 K CB 3.154 35.678 32.500 0.041 0.000 1.547 2 K HN 0.027 8.294 8.250 0.029 0.000 0.417 3 c N -1.092 117.530 118.600 0.037 0.000 2.317 3 c HA 0.378 5.026 4.570 0.034 -0.058 0.306 3 c C 0.332 174.465 174.090 0.073 0.000 1.087 3 c CA -1.562 54.788 56.329 0.035 0.000 1.529 3 c CB -0.968 41.541 42.510 -0.001 0.000 1.880 3 c HN 0.450 8.610 8.230 0.035 0.090 0.417 4 N N 3.814 122.566 118.700 0.088 0.000 2.567 4 N HA -0.127 4.735 4.740 0.203 0.000 0.195 4 N C -0.822 174.794 175.510 0.176 0.000 1.242 4 N CA 0.625 53.761 53.050 0.142 0.000 0.884 4 N CB -0.528 38.011 38.487 0.086 0.000 1.007 4 N HN 0.105 8.524 8.380 0.065 0.000 0.450 5 K N -4.324 116.157 120.400 0.135 0.000 2.532 5 K HA 0.412 5.042 4.320 0.196 -0.192 0.265 5 K C -0.947 175.702 176.600 0.083 0.000 0.948 5 K CA -1.763 54.606 56.287 0.136 0.000 0.842 5 K CB 2.793 35.352 32.500 0.099 0.000 1.392 5 K HN -0.521 7.658 8.250 0.097 0.129 0.436 6 L N 0.410 121.694 121.223 0.102 0.000 2.769 6 L HA 0.239 4.512 4.340 -0.111 0.000 0.175 6 L C -1.118 175.758 176.870 0.009 0.000 1.099 6 L CA 1.260 56.084 54.840 -0.027 0.000 0.876 6 L CB 2.078 44.090 42.059 -0.078 0.000 1.498 6 L HN 0.392 8.681 8.230 0.196 0.059 0.499 7 V N -6.023 113.939 119.914 0.081 0.000 4.781 7 V HA 0.261 4.496 4.120 0.191 0.000 0.288 7 V C -1.082 175.145 176.094 0.222 0.000 1.442 7 V CA -2.553 59.803 62.300 0.094 0.000 0.846 7 V CB -1.222 30.431 31.823 -0.284 0.000 1.330 7 V HN -0.799 7.507 8.190 0.193 0.000 0.450 8 P HA 0.016 4.506 4.420 0.117 0.000 0.217 8 P C -0.456 176.962 177.300 0.197 0.000 1.151 8 P CA 2.490 65.695 63.100 0.175 0.000 0.828 8 P CB 0.228 32.009 31.700 0.136 0.000 0.788 9 L N -11.011 110.395 121.223 0.305 0.000 3.360 9 L HA 0.282 4.708 4.340 0.143 0.000 0.303 9 L C -1.272 175.713 176.870 0.191 0.000 1.218 9 L CA -0.389 54.555 54.840 0.174 0.000 1.059 9 L CB 0.335 42.425 42.059 0.051 0.000 1.468 9 L HN -0.613 7.898 8.230 0.503 0.021 0.614 10 F N 0.420 120.446 119.950 0.126 0.000 2.399 10 F HA 0.286 4.807 4.527 -0.010 0.000 0.328 10 F C -0.971 174.886 175.800 0.096 0.000 1.084 10 F CA -0.910 57.111 58.000 0.036 0.000 1.053 10 F CB 2.259 41.226 39.000 -0.055 0.000 1.209 10 F HN -0.898 7.742 8.300 0.567 0.000 0.502 11 Y N -3.599 116.787 120.300 0.144 0.000 2.552 11 Y HA 0.571 5.289 4.550 0.073 -0.125 0.337 11 Y C -1.719 174.217 175.900 0.060 0.000 1.094 11 Y CA -2.200 55.944 58.100 0.073 0.000 1.028 11 Y CB 3.088 41.567 38.460 0.031 0.000 1.321 11 Y HN 0.110 7.965 8.280 -0.708 0.000 0.456 12 K N -0.730 119.674 120.400 0.007 0.000 2.578 12 K HA 0.335 4.613 4.320 -0.070 0.000 0.287 12 K C -2.127 174.495 176.600 0.037 0.000 1.010 12 K CA -2.075 54.193 56.287 -0.032 0.000 0.889 12 K CB 4.357 36.824 32.500 -0.055 0.000 1.514 12 K HN 0.807 8.993 8.250 0.091 0.118 0.424 13 T N -1.358 113.209 114.554 0.022 0.000 2.940 13 T HA 0.184 4.554 4.350 0.033 0.000 0.288 13 T C -1.026 173.681 174.700 0.011 0.000 1.033 13 T CA -1.210 60.906 62.100 0.027 0.000 1.033 13 T CB 1.787 70.676 68.868 0.034 0.000 1.079 13 T HN -0.005 8.234 8.240 -0.001 0.000 0.496 14 c N 2.604 121.214 118.600 0.016 0.000 2.486 14 c HA 0.467 5.042 4.570 0.008 0.000 0.348 14 c C -1.162 172.936 174.090 0.014 0.000 1.203 14 c CA -2.658 53.679 56.329 0.013 0.000 1.911 14 c CB -0.116 42.404 42.510 0.017 0.000 2.340 14 c HN 0.533 8.775 8.230 0.021 0.000 0.511 15 P HA 0.057 4.484 4.420 0.011 0.000 0.330 15 P C -1.259 176.048 177.300 0.012 0.000 1.414 15 P CA -0.007 63.100 63.100 0.011 0.000 0.878 15 P CB 0.705 32.410 31.700 0.009 0.000 2.176 16 A N -3.368 119.458 122.820 0.011 0.000 2.630 16 A HA 0.079 4.406 4.320 0.012 0.000 0.287 16 A C -0.395 177.195 177.584 0.009 0.000 1.040 16 A CA -0.039 52.004 52.037 0.010 0.000 0.971 16 A CB 0.570 19.575 19.000 0.009 0.000 1.241 16 A HN 0.003 8.159 8.150 0.009 0.000 0.558 17 G N -1.927 106.879 108.800 0.010 0.000 3.159 17 G HA2 0.065 4.029 3.960 0.007 0.000 0.232 17 G HA3 0.065 4.030 3.960 0.008 0.000 0.232 17 G C -1.225 173.681 174.900 0.010 0.000 1.116 17 G CA -0.048 45.057 45.100 0.008 0.000 0.767 17 G HN -0.025 8.272 8.290 0.011 0.000 0.547 18 K N -1.807 118.600 120.400 0.013 0.000 2.435 18 K HA 0.183 4.511 4.320 0.014 0.000 0.251 18 K C -1.334 175.277 176.600 0.018 0.000 0.954 18 K CA -1.022 55.275 56.287 0.017 0.000 0.820 18 K CB 2.852 35.366 32.500 0.023 0.000 1.292 18 K HN -0.872 7.307 8.250 0.013 0.079 0.436 19 N N 0.616 119.327 118.700 0.019 0.000 2.433 19 N HA 0.036 4.787 4.740 0.018 0.000 0.213 19 N C 0.367 175.894 175.510 0.028 0.000 1.032 19 N CA 1.119 54.181 53.050 0.020 0.000 1.047 19 N CB 1.304 39.800 38.487 0.015 0.000 1.293 19 N HN -0.113 8.278 8.380 0.019 0.000 0.524 20 L N -6.744 114.501 121.223 0.037 0.000 2.793 20 L HA 0.339 4.703 4.340 0.041 0.000 0.242 20 L C -1.332 175.578 176.870 0.067 0.000 1.315 20 L CA -1.087 53.782 54.840 0.048 0.000 1.263 20 L CB 1.449 43.537 42.059 0.049 0.000 2.076 20 L HN -0.344 7.785 8.230 0.038 0.124 0.575 21 c N -2.745 115.906 118.600 0.084 0.000 3.082 21 c HA 0.510 5.188 4.570 0.148 -0.020 0.324 21 c C -2.400 171.758 174.090 0.113 0.000 1.210 21 c CA -0.924 55.458 56.329 0.089 0.000 1.366 21 c CB 2.282 44.796 42.510 0.008 0.000 1.756 21 c HN -0.287 7.987 8.230 0.073 0.000 0.485 22 Y N 0.137 120.341 120.300 -0.160 0.000 2.513 22 Y HA 0.701 5.354 4.550 -0.168 -0.203 0.340 22 Y C -2.628 173.043 175.900 -0.382 0.000 1.055 22 Y CA -3.101 54.856 58.100 -0.237 0.000 1.020 22 Y CB 2.529 40.824 38.460 -0.274 0.000 1.301 22 Y HN 0.855 9.157 8.280 0.037 0.000 0.453 23 K N 2.483 122.398 120.400 -0.809 0.000 2.248 23 K HA 0.267 3.944 4.320 -1.206 -0.082 0.281 23 K C -1.046 174.724 176.600 -1.384 0.000 1.054 23 K CA -1.188 54.353 56.287 -1.242 0.000 0.903 23 K CB 1.088 32.852 32.500 -1.226 0.000 1.077 23 K HN 0.114 7.991 8.250 -0.430 0.115 0.474 24 M N 6.248 125.054 119.600 -1.324 0.000 2.105 24 M HA 0.243 4.588 4.480 -0.498 -0.164 0.350 24 M C -1.588 174.388 176.300 -0.539 0.000 1.308 24 M CA 0.152 55.033 55.300 -0.698 0.000 1.108 24 M CB 0.791 33.164 32.600 -0.380 0.000 1.622 24 M HN 0.608 8.024 8.290 -1.311 0.088 0.468 25 F N 5.006 124.917 119.950 -0.064 0.000 2.746 25 F HA 0.664 5.155 4.527 -0.061 0.000 0.378 25 F C -0.304 175.506 175.800 0.016 0.000 1.165 25 F CA -2.421 55.558 58.000 -0.035 0.000 1.089 25 F CB 3.180 42.160 39.000 -0.033 0.000 1.439 25 F HN 0.640 8.802 8.300 -0.041 0.113 0.516 26 M N -3.492 116.244 119.600 0.227 0.000 2.631 26 M HA 0.448 5.201 4.480 0.132 -0.194 0.288 26 M C -0.650 175.701 176.300 0.085 0.000 1.260 26 M CA -0.209 55.167 55.300 0.127 0.000 0.842 26 M CB 4.382 37.033 32.600 0.086 0.000 1.743 26 M HN 0.334 8.754 8.290 0.215 0.000 0.461 27 V N -0.090 119.862 119.914 0.064 0.000 3.604 27 V HA 0.132 4.272 4.120 0.034 0.000 0.277 27 V C 0.502 176.611 176.094 0.025 0.000 1.399 27 V CA 1.150 63.475 62.300 0.042 0.000 1.034 27 V CB 0.501 32.353 31.823 0.048 0.000 0.824 27 V HN 0.465 8.696 8.190 0.067 0.000 0.439 28 S N -0.340 115.375 115.700 0.026 0.000 2.556 28 S HA -0.043 4.436 4.470 0.015 0.000 0.216 28 S C -0.301 174.305 174.600 0.010 0.000 0.970 28 S CA 1.027 59.237 58.200 0.017 0.000 0.912 28 S CB 0.106 63.318 63.200 0.020 0.000 0.790 28 S HN 0.076 8.406 8.310 0.033 0.000 0.504 29 N N 0.345 119.050 118.700 0.008 0.000 2.815 29 N HA 0.110 4.851 4.740 0.001 0.000 0.315 29 N C -1.399 174.104 175.510 -0.012 0.000 1.320 29 N CA -0.599 52.451 53.050 0.001 0.000 0.846 29 N CB 1.855 40.345 38.487 0.006 0.000 1.344 29 N HN -0.655 7.653 8.380 0.008 0.078 0.593 30 L N -1.967 119.246 121.223 -0.017 0.000 2.590 30 L HA 0.244 4.573 4.340 -0.018 0.000 0.227 30 L C 0.100 176.949 176.870 -0.035 0.000 1.099 30 L CA 0.771 55.599 54.840 -0.021 0.000 0.872 30 L CB 0.617 42.668 42.059 -0.014 0.000 1.088 30 L HN 0.358 8.579 8.230 -0.015 0.000 0.479 31 T N -3.722 110.804 114.554 -0.047 0.000 2.780 31 T HA 0.074 4.376 4.350 -0.080 0.000 0.263 31 T C -1.179 173.452 174.700 -0.115 0.000 0.993 31 T CA -1.367 60.685 62.100 -0.080 0.000 1.010 31 T CB 1.642 70.470 68.868 -0.067 0.000 1.642 31 T HN -0.647 7.474 8.240 -0.041 0.095 0.587 32 V N -4.828 114.962 119.914 -0.207 0.000 4.177 32 V HA 0.147 4.100 4.120 -0.279 0.000 0.162 32 V C -2.446 173.200 176.094 -0.746 0.000 1.439 32 V CA 0.490 62.569 62.300 -0.368 0.000 0.986 32 V CB -0.301 31.338 31.823 -0.307 0.000 1.049 32 V HN 0.078 8.150 8.190 -0.197 0.000 0.594 33 P HA 0.131 3.929 4.420 -1.036 0.000 0.279 33 P C -1.584 175.692 177.300 -0.040 0.000 1.239 33 P CA 0.229 63.061 63.100 -0.447 0.000 0.789 33 P CB 0.557 32.144 31.700 -0.188 0.000 0.933 34 V N 0.116 120.210 119.914 0.300 0.000 5.003 34 V HA 0.200 4.349 4.120 0.048 0.000 0.132 34 V C -0.880 175.228 176.094 0.024 0.000 1.227 34 V CA 0.478 62.886 62.300 0.181 0.000 1.094 34 V CB 2.047 33.997 31.823 0.212 0.000 1.358 34 V HN -0.016 8.565 8.190 0.651 0.000 0.637 35 K N -2.254 118.099 120.400 -0.077 0.000 2.454 35 K HA 0.357 4.494 4.320 -0.305 0.000 0.279 35 K C -2.596 173.657 176.600 -0.578 0.000 1.020 35 K CA -0.802 55.292 56.287 -0.322 0.000 0.850 35 K CB 4.796 37.112 32.500 -0.306 0.000 1.529 35 K HN -0.119 8.068 8.250 -0.106 0.000 0.390 36 R N -1.705 118.466 120.500 -0.548 0.000 2.733 36 R HA 0.450 4.301 4.340 -1.142 -0.196 0.272 36 R C -2.200 173.789 176.300 -0.519 0.000 1.029 36 R CA -1.432 54.239 56.100 -0.715 0.000 0.888 36 R CB 3.968 33.968 30.300 -0.499 0.000 1.251 36 R HN 0.131 8.149 8.270 -0.420 0.000 0.464 37 G N -1.401 107.078 108.800 -0.536 0.000 2.782 37 G HA2 0.355 4.238 3.960 -0.129 0.000 0.304 37 G HA3 0.355 4.301 3.960 -0.023 0.000 0.304 37 G C -3.102 171.787 174.900 -0.019 0.000 1.315 37 G CA -0.093 44.916 45.100 -0.151 0.000 0.791 37 G HN 0.114 7.875 8.290 -0.881 0.000 0.519 38 c N -1.192 117.457 118.600 0.082 0.000 2.574 38 c HA 0.446 5.178 4.570 0.085 -0.111 0.335 38 c C -0.171 174.024 174.090 0.176 0.000 1.493 38 c CA -0.235 56.157 56.329 0.105 0.000 2.217 38 c CB 0.811 43.353 42.510 0.053 0.000 2.056 38 c HN 0.207 8.478 8.230 0.067 0.000 0.607 39 I N -1.395 119.231 120.570 0.094 0.000 3.093 39 I HA 0.152 4.323 4.170 0.001 0.000 0.308 39 I C -1.564 174.564 176.117 0.019 0.000 1.303 39 I CA -0.412 60.907 61.300 0.032 0.000 0.975 39 I CB 4.334 42.344 38.000 0.017 0.000 1.286 39 I HN -0.040 8.160 8.210 0.072 0.053 0.459 40 D N 1.550 121.949 120.400 -0.002 0.000 2.482 40 D HA 0.118 4.761 4.640 0.006 0.000 0.251 40 D C -1.158 175.138 176.300 -0.006 0.000 1.073 40 D CA 0.854 54.853 54.000 -0.002 0.000 0.892 40 D CB 1.313 42.109 40.800 -0.007 0.000 1.202 40 D HN 0.045 8.404 8.370 -0.018 0.000 0.496 41 V N -3.458 116.446 119.914 -0.017 0.000 2.808 41 V HA 0.229 4.344 4.120 -0.007 0.000 0.308 41 V C -1.994 174.086 176.094 -0.022 0.000 1.099 41 V CA -1.200 61.089 62.300 -0.018 0.000 0.920 41 V CB 3.173 34.980 31.823 -0.028 0.000 1.014 41 V HN -0.671 7.503 8.190 -0.026 0.000 0.425 42 c N 6.431 125.028 118.600 -0.005 0.000 2.225 42 c HA 0.361 4.931 4.570 0.000 0.000 0.323 42 c C -0.936 173.145 174.090 -0.016 0.000 1.164 42 c CA -2.640 53.692 56.329 0.005 0.000 1.565 42 c CB -1.501 41.036 42.510 0.045 0.000 2.124 42 c HN 0.225 8.456 8.230 0.001 0.000 0.461 43 P HA 0.229 4.625 4.420 -0.040 0.000 0.290 43 P C -0.695 176.571 177.300 -0.057 0.000 1.352 43 P CA 0.106 63.170 63.100 -0.060 0.000 0.784 43 P CB 0.466 32.112 31.700 -0.090 0.000 1.871 44 K N -1.607 118.736 120.400 -0.095 0.000 2.502 44 K HA 0.142 4.442 4.320 -0.033 0.000 0.256 44 K C -1.077 175.439 176.600 -0.141 0.000 1.053 44 K CA -0.908 55.332 56.287 -0.077 0.000 1.002 44 K CB 1.385 33.848 32.500 -0.062 0.000 1.384 44 K HN -0.059 8.113 8.250 -0.131 0.000 0.537 45 N N -0.842 117.808 118.700 -0.083 0.000 2.229 45 N HA 0.314 4.956 4.740 -0.164 0.000 0.298 45 N C -1.303 174.178 175.510 -0.047 0.000 1.114 45 N CA -0.723 52.298 53.050 -0.049 0.000 0.776 45 N CB 1.551 40.089 38.487 0.085 0.000 1.501 45 N HN 0.015 8.364 8.380 -0.050 0.000 0.474 46 S N 0.559 116.238 115.700 -0.035 0.000 2.719 46 S HA 0.260 4.710 4.470 -0.033 0.000 0.285 46 S C -0.276 174.340 174.600 0.026 0.000 1.137 46 S CA -0.895 57.294 58.200 -0.018 0.000 1.012 46 S CB 1.115 64.297 63.200 -0.030 0.000 1.134 46 S HN 0.082 8.398 8.310 0.010 0.000 0.544 47 A N -0.040 122.793 122.820 0.022 0.000 2.415 47 A HA 0.298 4.643 4.320 0.041 0.000 0.248 47 A C -0.576 177.033 177.584 0.042 0.000 1.299 47 A CA 0.902 52.958 52.037 0.032 0.000 0.899 47 A CB -0.155 18.857 19.000 0.020 0.000 0.997 47 A HN 0.463 8.618 8.150 0.009 0.000 0.506 48 L N -4.108 117.147 121.223 0.054 0.000 2.624 48 L HA 0.202 4.573 4.340 0.052 0.000 0.222 48 L C -1.228 175.699 176.870 0.095 0.000 1.046 48 L CA 0.346 55.222 54.840 0.061 0.000 0.872 48 L CB 1.705 43.794 42.059 0.049 0.000 1.190 48 L HN -0.557 7.601 8.230 0.056 0.105 0.487 49 V N -7.021 112.972 119.914 0.132 0.000 2.735 49 V HA 0.599 4.991 4.120 0.176 -0.167 0.310 49 V C -1.718 174.524 176.094 0.248 0.000 1.061 49 V CA -3.574 58.848 62.300 0.202 0.000 0.913 49 V CB 3.228 35.209 31.823 0.264 0.000 1.005 49 V HN -0.572 7.689 8.190 0.117 0.000 0.428 50 K N 4.630 125.187 120.400 0.261 0.000 2.250 50 K HA 0.262 4.727 4.320 0.241 0.000 0.285 50 K C -0.851 175.923 176.600 0.290 0.000 1.097 50 K CA -2.227 54.227 56.287 0.278 0.000 0.913 50 K CB -1.181 31.520 32.500 0.335 0.000 1.179 50 K HN 0.269 8.531 8.250 0.250 0.139 0.462 51 Y N 5.629 126.005 120.300 0.126 0.000 2.585 51 Y HA -0.030 4.814 4.550 0.303 -0.112 0.354 51 Y C 0.594 176.575 175.900 0.136 0.000 1.024 51 Y CA 0.052 58.252 58.100 0.167 0.000 1.321 51 Y CB -0.332 38.167 38.460 0.065 0.000 1.151 51 Y HN -0.014 8.525 8.280 0.433 0.000 0.525 52 V N 3.628 123.627 119.914 0.142 0.000 2.184 52 V HA 0.392 4.602 4.120 0.150 0.000 0.262 52 V C -0.756 175.395 176.094 0.095 0.000 1.209 52 V CA -2.487 59.887 62.300 0.122 0.000 1.070 52 V CB -2.085 29.821 31.823 0.138 0.000 1.244 52 V HN 0.172 8.354 8.190 -0.013 0.000 0.477 53 c N 2.309 121.009 118.600 0.166 0.000 2.705 53 c HA 0.460 5.322 4.570 0.202 -0.172 0.382 53 c C 0.211 174.359 174.090 0.096 0.000 1.322 53 c CA -1.197 55.229 56.329 0.161 0.000 2.290 53 c CB 0.120 42.725 42.510 0.159 0.000 2.650 53 c HN 0.070 8.410 8.230 0.182 0.000 0.695 54 c N -3.728 114.919 118.600 0.077 0.000 3.275 54 c HA 0.340 4.943 4.570 0.055 0.000 0.345 54 c C -2.076 172.043 174.090 0.048 0.000 1.257 54 c CA -0.904 55.459 56.329 0.056 0.000 1.203 54 c CB 1.737 44.275 42.510 0.048 0.000 1.492 54 c HN 0.551 8.832 8.230 0.086 0.000 0.484 55 N N 0.186 118.909 118.700 0.039 0.000 2.235 55 N HA 0.271 5.134 4.740 0.034 -0.102 0.231 55 N C -0.611 174.916 175.510 0.028 0.000 1.177 55 N CA -0.201 52.869 53.050 0.033 0.000 0.874 55 N CB 0.667 39.171 38.487 0.029 0.000 1.097 55 N HN 0.239 8.642 8.380 0.038 0.000 0.518 56 T N -1.339 113.233 114.554 0.030 0.000 2.865 56 T HA 0.182 4.547 4.350 0.024 0.000 0.302 56 T C 0.726 175.442 174.700 0.026 0.000 1.078 56 T CA -0.426 61.690 62.100 0.026 0.000 0.942 56 T CB 1.431 70.315 68.868 0.027 0.000 1.387 56 T HN -0.768 7.432 8.240 0.033 0.059 0.557 57 D N -0.927 119.488 120.400 0.024 0.000 2.276 57 D HA -0.314 4.340 4.640 0.024 0.000 0.200 57 D C 1.049 177.367 176.300 0.031 0.000 1.004 57 D CA 4.245 58.260 54.000 0.025 0.000 0.898 57 D CB -0.299 40.515 40.800 0.023 0.000 0.906 57 D HN 0.438 8.821 8.370 0.022 0.000 0.457 58 R N -4.667 115.852 120.500 0.032 0.000 2.515 58 R HA 0.080 4.533 4.340 0.042 -0.088 0.294 58 R C -0.837 175.479 176.300 0.026 0.000 1.021 58 R CA -0.008 56.113 56.100 0.035 0.000 1.081 58 R CB -0.360 29.963 30.300 0.037 0.000 1.263 58 R HN -0.556 7.624 8.270 0.030 0.107 0.557 59 c N -6.647 111.969 118.600 0.027 0.000 3.292 59 c HA 0.344 4.926 4.570 0.021 0.000 0.171 59 c C -1.960 172.147 174.090 0.028 0.000 2.630 59 c CA -0.405 55.940 56.329 0.027 0.000 0.971 59 c CB 2.299 44.828 42.510 0.031 0.000 1.277 59 c HN 0.337 8.407 8.230 0.029 0.177 0.698 60 N N 0.000 118.716 118.700 0.027 0.000 1.763 60 N HA 0.000 4.745 4.740 0.024 0.010 0.220 60 N CA 0.000 53.065 53.050 0.024 0.000 0.885 60 N CB 0.000 38.502 38.487 0.024 0.000 1.341 60 N HN 0.000 8.277 8.380 0.027 0.120 0.667