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 1tfs_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIcYSHKASL PRATKTcVEN TcYKMFIRTH REYISERGcG cPTAMWPYQT DATA SEQUENCE EccKGDRcNK 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 4.324 4.340 -0.027 0.000 0.208 1 R C 0.000 176.273 176.300 -0.045 0.000 0.893 1 R CA 0.000 56.082 56.100 -0.029 0.000 0.921 1 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 2 I N 7.255 127.791 120.570 -0.057 0.000 2.371 2 I HA 0.300 4.587 4.170 -0.082 -0.166 0.290 2 I C -1.900 174.152 176.117 -0.109 0.000 1.028 2 I CA -1.173 60.076 61.300 -0.086 0.000 1.345 2 I CB 1.121 39.065 38.000 -0.093 0.000 1.407 2 I HN 0.863 9.503 8.210 -0.051 -0.461 0.501 3 c N 6.954 125.479 118.600 -0.124 0.000 3.323 3 c HA 0.299 4.789 4.570 -0.132 0.000 0.324 3 c C -1.436 172.583 174.090 -0.118 0.000 1.428 3 c CA -0.731 55.531 56.329 -0.111 0.000 1.368 3 c CB 4.940 47.418 42.510 -0.054 0.000 1.731 3 c HN 1.033 9.194 8.230 -0.116 0.000 0.455 4 Y N 0.974 121.246 120.300 -0.047 0.000 2.301 4 Y HA 0.078 4.780 4.550 0.054 -0.120 0.328 4 Y C -0.212 175.599 175.900 -0.148 0.000 1.242 4 Y CA 1.924 60.016 58.100 -0.013 0.000 1.323 4 Y CB 1.294 39.789 38.460 0.059 0.000 1.266 4 Y HN 0.234 9.063 8.280 0.238 -0.406 0.527 5 S N -1.101 114.629 115.700 0.049 0.000 4.002 5 S HA 0.224 4.571 4.470 -0.304 -0.059 0.167 5 S C -1.299 173.027 174.600 -0.456 0.000 0.914 5 S CA -0.756 57.330 58.200 -0.190 0.000 1.110 5 S CB 1.916 65.067 63.200 -0.083 0.000 1.714 5 S HN 0.262 8.760 8.310 0.314 0.000 0.858 6 H N 0.792 119.866 119.070 0.006 0.000 2.657 6 H HA -0.211 4.355 4.556 0.018 0.000 0.274 6 H C -0.285 175.046 175.328 0.005 0.000 0.753 6 H CA 0.228 56.286 56.048 0.017 0.000 0.880 6 H CB -0.776 29.012 29.762 0.043 0.000 1.486 6 H HN 0.184 8.519 8.280 0.091 0.000 0.276 7 K N 4.004 124.437 120.400 0.055 0.000 2.211 7 K HA -0.223 4.253 4.320 -0.026 -0.172 0.203 7 K C -0.273 176.390 176.600 0.105 0.000 1.050 7 K CA 1.498 57.807 56.287 0.037 0.000 0.945 7 K CB -0.255 32.270 32.500 0.041 0.000 0.732 7 K HN 0.092 8.386 8.250 0.074 0.000 0.451 8 A N 0.082 122.993 122.820 0.151 0.000 2.457 8 A HA 0.015 4.422 4.320 0.144 0.000 0.298 8 A C -0.271 177.451 177.584 0.230 0.000 1.288 8 A CA -0.449 51.684 52.037 0.161 0.000 0.956 8 A CB -0.825 18.249 19.000 0.123 0.000 1.135 8 A HN -0.271 7.945 8.150 0.162 0.030 0.535 9 S N 6.425 122.263 115.700 0.230 0.000 3.864 9 S HA 0.050 4.813 4.470 0.309 -0.108 0.202 9 S C -0.947 173.822 174.600 0.282 0.000 1.402 9 S CA -0.266 58.093 58.200 0.265 0.000 1.072 9 S CB -1.136 62.220 63.200 0.261 0.000 1.383 9 S HN 0.519 8.959 8.310 0.216 0.000 0.458 10 L N 1.671 123.016 121.223 0.203 0.000 2.376 10 L HA 0.297 4.746 4.340 0.182 0.000 0.153 10 L C -2.729 174.167 176.870 0.043 0.000 1.272 10 L CA 1.087 56.010 54.840 0.139 0.000 1.005 10 L CB -0.802 41.321 42.059 0.107 0.000 2.027 10 L HN -0.083 8.179 8.230 0.193 0.084 0.495 11 P HA 0.117 4.498 4.420 -0.065 0.000 0.277 11 P C -1.393 175.727 177.300 -0.300 0.000 1.276 11 P CA -0.342 62.709 63.100 -0.080 0.000 0.788 11 P CB 0.633 32.312 31.700 -0.036 0.000 1.114 12 R N -3.536 116.757 120.500 -0.345 0.000 2.744 12 R HA 0.074 3.369 4.340 -1.741 0.000 0.279 12 R C -1.314 174.856 176.300 -0.217 0.000 0.977 12 R CA -0.889 54.828 56.100 -0.637 0.000 0.906 12 R CB 3.060 33.171 30.300 -0.315 0.000 1.197 12 R HN 0.067 8.231 8.270 -0.176 0.000 0.463 13 A N 1.411 124.220 122.820 -0.019 0.000 2.608 13 A HA 0.388 4.748 4.320 0.068 0.000 0.292 13 A C -2.585 175.151 177.584 0.253 0.000 1.066 13 A CA -0.236 51.879 52.037 0.130 0.000 0.676 13 A CB 2.657 21.716 19.000 0.098 0.000 1.277 13 A HN 0.109 8.286 8.150 0.045 0.000 0.413 14 T N -2.447 112.139 114.554 0.052 0.000 2.916 14 T HA 0.823 5.268 4.350 -0.002 -0.096 0.292 14 T C -1.254 173.417 174.700 -0.049 0.000 1.055 14 T CA -1.808 60.255 62.100 -0.062 0.000 1.009 14 T CB 2.893 71.587 68.868 -0.290 0.000 1.118 14 T HN -0.012 8.233 8.240 0.010 0.000 0.497 15 K N -0.780 119.581 120.400 -0.066 0.000 2.509 15 K HA 0.394 4.686 4.320 -0.048 0.000 0.266 15 K C -1.927 174.634 176.600 -0.066 0.000 0.987 15 K CA -1.556 54.699 56.287 -0.054 0.000 0.868 15 K CB 3.160 35.637 32.500 -0.038 0.000 1.421 15 K HN 0.977 9.175 8.250 -0.086 0.000 0.444 16 T N 1.979 116.502 114.554 -0.052 0.000 2.909 16 T HA 0.246 4.715 4.350 -0.055 -0.152 0.289 16 T C -0.709 173.966 174.700 -0.043 0.000 1.005 16 T CA -0.370 61.702 62.100 -0.048 0.000 1.084 16 T CB 0.256 69.101 68.868 -0.038 0.000 0.975 16 T HN 0.119 8.333 8.240 -0.043 0.000 0.509 17 c N 5.892 124.468 118.600 -0.040 0.000 3.173 17 c HA 0.256 4.808 4.570 -0.031 0.000 0.310 17 c C 0.141 174.216 174.090 -0.025 0.000 1.306 17 c CA -0.599 55.709 56.329 -0.035 0.000 1.426 17 c CB 2.474 44.956 42.510 -0.046 0.000 1.800 17 c HN 0.362 8.459 8.230 -0.041 0.108 0.470 18 V N 0.487 120.390 119.914 -0.017 0.000 2.488 18 V HA -0.141 3.972 4.120 -0.012 0.000 0.246 18 V C 0.384 176.474 176.094 -0.007 0.000 1.046 18 V CA 0.977 63.270 62.300 -0.011 0.000 1.053 18 V CB 0.299 32.118 31.823 -0.007 0.000 0.679 18 V HN 0.266 8.446 8.190 -0.017 0.000 0.458 19 E N -1.475 118.722 120.200 -0.006 0.000 2.481 19 E HA -0.180 4.174 4.350 0.006 0.000 0.263 19 E C -0.191 176.410 176.600 0.001 0.000 0.992 19 E CA 0.324 56.725 56.400 0.002 0.000 0.938 19 E CB 0.605 30.310 29.700 0.008 0.000 0.933 19 E HN -0.176 8.179 8.360 -0.009 0.000 0.453 20 N N 1.133 119.838 118.700 0.007 0.000 2.331 20 N HA -0.152 4.590 4.740 0.003 0.000 0.180 20 N C -0.183 175.335 175.510 0.013 0.000 1.019 20 N CA 1.940 54.995 53.050 0.008 0.000 0.881 20 N CB 0.663 39.156 38.487 0.009 0.000 0.972 20 N HN 0.310 8.696 8.380 0.010 0.000 0.435 21 T N -5.592 108.975 114.554 0.021 0.000 2.952 21 T HA 0.545 5.027 4.350 0.033 -0.112 0.286 21 T C -1.042 173.680 174.700 0.036 0.000 1.024 21 T CA -1.669 60.452 62.100 0.035 0.000 1.029 21 T CB 2.642 71.538 68.868 0.046 0.000 1.094 21 T HN -0.805 7.414 8.240 0.022 0.034 0.515 22 c N -0.488 118.142 118.600 0.051 0.000 3.173 22 c HA 0.860 5.418 4.570 -0.007 0.008 0.310 22 c C -1.993 172.169 174.090 0.120 0.000 1.306 22 c CA -0.861 55.485 56.329 0.028 0.000 1.426 22 c CB 3.876 46.379 42.510 -0.012 0.000 1.800 22 c HN 0.815 8.973 8.230 0.063 0.109 0.470 23 Y N -2.977 117.314 120.300 -0.014 0.000 2.549 23 Y HA 0.913 5.593 4.550 -0.006 -0.133 0.339 23 Y C -2.055 173.820 175.900 -0.043 0.000 1.053 23 Y CA -2.863 55.220 58.100 -0.027 0.000 1.105 23 Y CB 2.846 41.272 38.460 -0.057 0.000 1.258 23 Y HN 1.070 9.106 8.280 -0.204 0.121 0.478 24 K N -1.910 118.640 120.400 0.250 0.000 2.324 24 K HA 0.441 4.790 4.320 0.048 0.000 0.253 24 K C -1.862 174.799 176.600 0.102 0.000 0.932 24 K CA -1.502 54.862 56.287 0.128 0.000 0.799 24 K CB 3.130 35.685 32.500 0.091 0.000 1.154 24 K HN 0.951 9.354 8.250 0.255 0.000 0.425 25 M N 3.910 123.474 119.600 -0.061 0.000 2.321 25 M HA 0.699 5.011 4.480 -0.535 -0.153 0.315 25 M C -2.259 173.828 176.300 -0.356 0.000 1.052 25 M CA -1.184 53.900 55.300 -0.361 0.000 0.936 25 M CB 4.017 36.341 32.600 -0.459 0.000 1.639 25 M HN 0.832 8.974 8.290 -0.090 0.094 0.433 26 F N 1.558 121.401 119.950 -0.179 0.000 2.603 26 F HA 0.826 5.306 4.527 -0.282 -0.123 0.317 26 F C -1.968 173.830 175.800 -0.003 0.000 1.066 26 F CA -2.990 54.920 58.000 -0.151 0.000 0.941 26 F CB 2.905 41.845 39.000 -0.100 0.000 1.291 26 F HN 1.058 8.392 8.300 -1.610 0.000 0.472 27 I N 1.107 121.775 120.570 0.163 0.000 2.556 27 I HA -0.037 4.291 4.170 0.063 -0.120 0.284 27 I C 2.005 178.180 176.117 0.097 0.000 1.114 27 I CA 0.899 62.270 61.300 0.118 0.000 1.418 27 I CB 0.522 38.643 38.000 0.202 0.000 1.394 27 I HN 0.168 8.453 8.210 0.125 0.000 0.552 28 R N 8.744 129.182 120.500 -0.104 0.000 2.112 28 R HA -0.349 4.169 4.340 0.139 -0.095 0.242 28 R C 1.845 178.067 176.300 -0.130 0.000 1.137 28 R CA 3.427 59.469 56.100 -0.096 0.000 0.944 28 R CB -0.617 29.460 30.300 -0.372 0.000 0.857 28 R HN 0.915 9.045 8.270 -0.234 0.000 0.435 29 T N -3.199 111.143 114.554 -0.354 0.000 3.051 29 T HA -0.121 4.052 4.350 -0.296 0.000 0.269 29 T C 0.543 174.839 174.700 -0.672 0.000 1.127 29 T CA 2.245 64.023 62.100 -0.538 0.000 1.107 29 T CB -0.439 68.006 68.868 -0.706 0.000 0.898 29 T HN 0.345 8.353 8.240 -0.387 0.000 0.517 30 H N 2.006 121.148 119.070 0.119 0.000 2.380 30 H HA 0.307 4.921 4.556 0.098 0.000 0.231 30 H C -0.607 174.820 175.328 0.166 0.000 1.415 30 H CA -2.347 53.793 56.048 0.153 0.000 1.433 30 H CB 0.211 30.118 29.762 0.241 0.000 1.544 30 H HN -0.115 7.851 8.280 -0.186 0.203 0.503 31 R N 0.532 121.073 120.500 0.068 0.000 2.096 31 R HA -0.343 3.780 4.340 -0.361 0.000 0.240 31 R C 1.654 177.911 176.300 -0.071 0.000 1.139 31 R CA 2.578 58.579 56.100 -0.164 0.000 0.952 31 R CB -0.050 30.096 30.300 -0.256 0.000 0.854 31 R HN 0.026 8.308 8.270 0.019 0.000 0.436 32 E N -1.957 118.269 120.200 0.044 0.000 2.705 32 E HA 0.001 4.365 4.350 0.023 0.000 0.272 32 E C -1.145 175.582 176.600 0.213 0.000 1.528 32 E CA 0.418 56.864 56.400 0.077 0.000 1.750 32 E CB -1.738 27.994 29.700 0.054 0.000 1.439 32 E HN -0.072 8.320 8.360 0.063 0.006 0.449 33 Y N 0.632 120.986 120.300 0.089 0.000 2.389 33 Y HA 0.050 4.646 4.550 0.077 0.000 0.333 33 Y C -2.372 173.634 175.900 0.177 0.000 1.168 33 Y CA -1.743 56.431 58.100 0.122 0.000 1.383 33 Y CB 0.838 39.390 38.460 0.153 0.000 1.146 33 Y HN 0.048 8.340 8.280 0.207 0.112 0.503 34 I N 7.868 128.495 120.570 0.094 0.000 2.372 34 I HA 0.017 4.310 4.170 0.054 -0.091 0.298 34 I C 0.059 176.083 176.117 -0.154 0.000 1.137 34 I CA -0.476 60.822 61.300 -0.003 0.000 1.314 34 I CB -2.358 35.659 38.000 0.028 0.000 1.444 34 I HN 0.402 8.714 8.210 0.171 0.000 0.541 35 S N 8.382 123.823 115.700 -0.432 0.000 2.336 35 S HA -0.069 4.019 4.470 -0.637 0.000 0.216 35 S C -0.102 174.401 174.600 -0.161 0.000 1.032 35 S CA 2.924 60.798 58.200 -0.544 0.000 0.973 35 S CB 0.970 63.794 63.200 -0.626 0.000 0.888 35 S HN 0.650 8.660 8.310 -0.344 0.093 0.455 36 E N -1.508 118.519 120.200 -0.287 0.000 2.393 36 E HA 0.324 4.491 4.350 -0.305 0.000 0.265 36 E C -1.914 174.467 176.600 -0.365 0.000 0.941 36 E CA -1.298 54.895 56.400 -0.346 0.000 0.801 36 E CB 3.783 33.207 29.700 -0.461 0.000 1.313 36 E HN -0.211 7.828 8.360 -0.355 0.109 0.435 37 R N -2.296 117.914 120.500 -0.482 0.000 2.781 37 R HA 0.325 4.615 4.340 -0.204 -0.073 0.269 37 R C -1.089 174.893 176.300 -0.529 0.000 1.025 37 R CA -0.831 55.046 56.100 -0.373 0.000 0.914 37 R CB 5.059 35.180 30.300 -0.298 0.000 1.236 37 R HN 0.037 7.922 8.270 -0.642 0.000 0.465 38 G N -1.666 106.598 108.800 -0.893 0.000 2.550 38 G HA2 0.272 3.838 3.960 -0.657 0.000 0.293 38 G HA3 0.272 3.094 3.960 -1.896 0.000 0.293 38 G C -2.919 171.341 174.900 -1.067 0.000 1.402 38 G CA -0.072 44.287 45.100 -1.235 0.000 0.784 38 G HN 0.453 8.297 8.290 -0.744 0.000 0.482 39 c N 0.734 118.954 118.600 -0.632 0.000 2.351 39 c HA 0.171 4.618 4.570 -0.206 0.000 0.359 39 c C 1.144 175.207 174.090 -0.045 0.000 1.193 39 c CA -0.003 56.175 56.329 -0.252 0.000 2.270 39 c CB 1.494 43.923 42.510 -0.136 0.000 2.369 39 c HN 0.390 8.304 8.230 -0.525 0.000 0.553 40 G N 4.362 113.192 108.800 0.050 0.000 2.609 40 G HA2 -0.338 3.801 3.960 0.076 0.000 0.288 40 G HA3 -0.338 3.700 3.960 0.130 0.000 0.288 40 G C -2.410 172.626 174.900 0.226 0.000 1.211 40 G CA 0.893 46.069 45.100 0.127 0.000 0.963 40 G HN 0.546 8.761 8.290 0.008 0.080 0.541 41 c N 1.192 119.960 118.600 0.279 0.000 3.288 41 c HA 0.299 4.965 4.570 0.161 0.000 0.318 41 c C -2.287 171.706 174.090 -0.162 0.000 1.356 41 c CA -2.178 54.221 56.329 0.116 0.000 1.359 41 c CB 1.680 44.217 42.510 0.044 0.000 1.688 41 c HN -0.014 8.373 8.230 0.261 0.000 0.467 42 P HA -0.223 3.479 4.420 -1.197 0.000 0.272 42 P C -1.585 175.408 177.300 -0.512 0.000 1.161 42 P CA 1.121 63.798 63.100 -0.706 0.000 0.756 42 P CB 0.161 31.647 31.700 -0.357 0.000 0.761 43 T N 0.832 115.060 114.554 -0.543 0.000 3.841 43 T HA 0.027 4.290 4.350 -0.146 0.000 0.428 43 T C -2.057 172.512 174.700 -0.219 0.000 1.447 43 T CA 0.089 62.060 62.100 -0.216 0.000 1.135 43 T CB 2.391 71.254 68.868 -0.008 0.000 1.389 43 T HN -0.053 7.729 8.240 -0.763 0.000 0.461 44 A N 4.030 126.782 122.820 -0.113 0.000 2.489 44 A HA 0.098 4.393 4.320 -0.041 0.000 0.293 44 A C -2.536 175.075 177.584 0.045 0.000 1.004 44 A CA 0.103 52.102 52.037 -0.063 0.000 0.626 44 A CB 1.784 20.683 19.000 -0.169 0.000 1.345 44 A HN 0.150 8.259 8.150 -0.069 0.000 0.447 45 M N 0.029 119.724 119.600 0.159 0.000 2.464 45 M HA 0.261 4.826 4.480 0.141 0.000 0.308 45 M C -0.861 175.569 176.300 0.217 0.000 1.127 45 M CA -1.649 53.757 55.300 0.175 0.000 0.913 45 M CB 2.927 35.625 32.600 0.162 0.000 1.689 45 M HN 0.320 8.781 8.290 0.283 0.000 0.445 46 W N 5.767 127.069 121.300 0.003 0.000 2.231 46 W HA 0.064 4.760 4.660 -0.018 -0.047 0.341 46 W C -0.892 175.576 176.519 -0.085 0.000 1.298 46 W CA -0.908 56.420 57.345 -0.028 0.000 1.266 46 W CB -0.112 29.331 29.460 -0.028 0.000 1.172 46 W HN 0.426 8.803 8.180 0.327 0.000 0.568 47 P HA 0.152 3.636 4.420 -1.561 0.000 0.256 47 P C -2.082 174.963 177.300 -0.425 0.000 1.384 47 P CA -0.056 62.638 63.100 -0.677 0.000 0.879 47 P CB 0.049 31.450 31.700 -0.499 0.000 1.403 48 Y N 0.207 120.339 120.300 -0.280 0.000 2.326 48 Y HA 0.184 4.662 4.550 -0.364 -0.146 0.333 48 Y C 0.003 175.642 175.900 -0.435 0.000 1.240 48 Y CA 0.181 58.079 58.100 -0.337 0.000 1.365 48 Y CB 0.805 39.112 38.460 -0.253 0.000 1.289 48 Y HN 0.048 8.148 8.280 -0.006 0.175 0.548 49 Q N -0.102 119.390 119.800 -0.514 0.000 2.331 49 Q HA 0.405 4.500 4.340 -0.409 0.000 0.272 49 Q C -1.556 173.743 176.000 -1.168 0.000 1.062 49 Q CA -1.353 54.042 55.803 -0.681 0.000 0.806 49 Q CB 4.865 33.314 28.738 -0.481 0.000 1.312 49 Q HN 0.937 8.790 8.270 -0.695 0.000 0.431 50 T N 0.887 115.056 114.554 -0.641 0.000 2.925 50 T HA 0.727 4.939 4.350 -0.505 -0.165 0.285 50 T C -0.532 174.103 174.700 -0.108 0.000 1.021 50 T CA -2.025 59.802 62.100 -0.455 0.000 1.042 50 T CB 1.887 70.450 68.868 -0.508 0.000 1.037 50 T HN 0.212 8.192 8.240 -0.434 0.000 0.481 51 E N 1.027 121.275 120.200 0.081 0.000 2.314 51 E HA 0.438 4.840 4.350 0.087 0.000 0.272 51 E C -2.374 174.296 176.600 0.117 0.000 0.884 51 E CA -1.765 54.722 56.400 0.146 0.000 0.753 51 E CB 3.426 33.278 29.700 0.254 0.000 1.213 51 E HN 0.730 9.135 8.360 0.075 0.000 0.432 52 c N 0.904 119.555 118.600 0.085 0.000 2.345 52 c HA 0.867 5.658 4.570 0.153 -0.129 0.370 52 c C 0.206 174.345 174.090 0.081 0.000 1.209 52 c CA -1.036 55.352 56.329 0.099 0.000 2.133 52 c CB 1.198 43.749 42.510 0.068 0.000 2.293 52 c HN 0.488 8.755 8.230 0.061 0.000 0.544 53 c N -0.672 117.975 118.600 0.079 0.000 3.284 53 c HA 0.492 5.091 4.570 0.048 0.000 0.348 53 c C -2.859 171.261 174.090 0.050 0.000 1.448 53 c CA -1.541 54.823 56.329 0.058 0.000 1.223 53 c CB 2.176 44.722 42.510 0.061 0.000 1.588 53 c HN 0.977 9.263 8.230 0.093 0.000 0.451 54 K N 0.747 121.170 120.400 0.038 0.000 2.426 54 K HA 0.424 4.878 4.320 0.029 -0.118 0.251 54 K C -0.549 176.066 176.600 0.026 0.000 0.941 54 K CA -1.309 54.995 56.287 0.029 0.000 0.808 54 K CB 2.484 34.998 32.500 0.023 0.000 1.265 54 K HN 0.174 8.445 8.250 0.036 0.000 0.432 55 G N 0.367 109.178 108.800 0.019 0.000 2.640 55 G HA2 -0.236 3.729 3.960 0.009 0.000 0.686 55 G HA3 -0.236 3.735 3.960 0.019 0.000 0.686 55 G C -1.850 173.058 174.900 0.012 0.000 1.229 55 G CA -0.795 44.314 45.100 0.015 0.000 0.796 55 G HN -0.396 7.904 8.290 0.015 0.000 0.654 56 D N 3.046 123.446 120.400 -0.000 0.000 2.493 56 D HA -0.139 4.631 4.640 -0.027 -0.146 0.240 56 D C 0.635 176.931 176.300 -0.007 0.000 1.142 56 D CA 2.074 56.063 54.000 -0.018 0.000 0.872 56 D CB 0.114 40.897 40.800 -0.029 0.000 1.173 56 D HN 0.148 8.517 8.370 -0.001 0.000 0.467 57 R N -1.242 119.243 120.500 -0.025 0.000 3.610 57 R HA -0.525 3.966 4.340 0.036 -0.130 0.274 57 R C 0.027 176.423 176.300 0.159 0.000 1.123 57 R CA 1.305 57.423 56.100 0.029 0.000 0.747 57 R CB -3.048 27.198 30.300 -0.090 0.000 1.149 57 R HN 0.639 8.755 8.270 -0.069 0.113 0.471 58 c N -6.158 112.504 118.600 0.103 0.000 2.422 58 c HA -0.103 4.520 4.570 0.088 0.000 0.279 58 c C 1.438 175.599 174.090 0.119 0.000 1.305 58 c CA 0.152 56.538 56.329 0.095 0.000 1.757 58 c CB -0.227 42.320 42.510 0.062 0.000 1.962 58 c HN -0.178 7.963 8.230 0.064 0.128 0.499 59 N N 0.880 119.671 118.700 0.151 0.000 3.243 59 N HA -0.107 4.685 4.740 0.088 0.000 0.310 59 N C -0.554 175.021 175.510 0.107 0.000 1.313 59 N CA -0.613 52.512 53.050 0.125 0.000 1.204 59 N CB -1.753 36.789 38.487 0.092 0.000 1.483 59 N HN 0.064 8.515 8.380 0.158 0.024 0.553 60 K N 0.000 120.431 120.400 0.052 0.000 2.780 60 K HA 0.000 3.970 4.320 -0.584 0.000 0.191 60 K CA 0.000 56.187 56.287 -0.167 0.000 0.838 60 K CB 0.000 32.501 32.500 0.002 0.000 1.064 60 K HN 0.000 8.219 8.250 0.089 0.084 0.543