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 1ld6_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY AGAcRAAAAR YFYNAKAGLc QTFAYGAcAA KRNNFKSAED DATA SEQUENCE cLRTcGGA 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 4.200 4.340 -0.233 0.000 0.208 1 R C 0.000 176.155 176.300 -0.242 0.000 0.893 1 R CA 0.000 55.970 56.100 -0.216 0.000 0.921 1 R CB 0.000 30.140 30.300 -0.267 0.000 0.687 2 P HA -0.046 4.201 4.420 -0.287 0.000 0.265 2 P C -0.275 176.692 177.300 -0.556 0.000 1.193 2 P CA -0.676 62.109 63.100 -0.524 0.000 0.765 2 P CB 0.640 31.739 31.700 -1.002 0.000 0.823 3 D N 3.181 123.407 120.400 -0.290 0.000 2.137 3 D HA -0.352 4.239 4.640 -0.081 0.000 0.189 3 D C 2.193 178.433 176.300 -0.099 0.000 0.998 3 D CA 3.396 57.331 54.000 -0.108 0.000 0.839 3 D CB -0.045 40.783 40.800 0.046 0.000 0.962 3 D HN 0.346 8.615 8.370 -0.167 0.000 0.446 4 F N -2.795 117.194 119.950 0.065 0.000 2.236 4 F HA -0.185 4.384 4.527 0.071 0.000 0.302 4 F C 1.895 177.776 175.800 0.135 0.000 1.073 4 F CA 1.942 59.991 58.000 0.083 0.000 1.336 4 F CB -1.856 37.184 39.000 0.066 0.000 1.040 4 F HN -0.205 8.202 8.300 0.178 0.000 0.507 5 c N -1.251 117.138 118.600 -0.351 0.000 2.409 5 c HA -0.265 4.454 4.570 0.248 0.000 0.284 5 c C 0.981 175.196 174.090 0.209 0.000 1.354 5 c CA 2.439 58.747 56.329 -0.034 0.000 1.787 5 c CB -2.137 40.161 42.510 -0.353 0.000 1.900 5 c HN -0.362 7.121 8.230 -1.005 0.144 0.520 6 L N -3.960 117.327 121.223 0.107 0.000 2.492 6 L HA -0.048 4.430 4.340 0.230 0.000 0.223 6 L C 0.536 177.482 176.870 0.126 0.000 1.132 6 L CA 0.378 55.306 54.840 0.146 0.000 0.850 6 L CB -0.180 41.925 42.059 0.077 0.000 0.966 6 L HN 0.020 8.069 8.230 -0.002 0.181 0.454 7 E N -0.060 120.225 120.200 0.142 0.000 2.220 7 E HA 0.067 4.466 4.350 0.083 0.000 0.272 7 E C -1.884 174.752 176.600 0.059 0.000 1.099 7 E CA -1.340 55.126 56.400 0.111 0.000 0.907 7 E CB -0.115 29.673 29.700 0.146 0.000 1.022 7 E HN -0.338 7.926 8.360 0.171 0.198 0.428 8 P HA 0.247 4.549 4.420 -0.196 0.000 0.282 8 P C -2.458 174.750 177.300 -0.154 0.000 1.259 8 P CA -2.247 60.783 63.100 -0.115 0.000 0.826 8 P CB 0.084 31.745 31.700 -0.065 0.000 1.064 9 P HA 0.111 4.457 4.420 -0.123 0.000 0.279 9 P C -1.117 176.130 177.300 -0.088 0.000 1.239 9 P CA -0.423 62.509 63.100 -0.279 0.000 0.789 9 P CB 0.841 32.186 31.700 -0.592 0.000 0.933 10 Y N -0.904 119.358 120.300 -0.062 0.000 2.316 10 Y HA 0.141 4.662 4.550 -0.047 0.000 0.331 10 Y C -1.376 174.511 175.900 -0.023 0.000 1.083 10 Y CA -2.064 56.013 58.100 -0.038 0.000 1.206 10 Y CB -0.026 38.420 38.460 -0.024 0.000 1.195 10 Y HN 0.035 8.341 8.280 0.043 0.000 0.497 11 A N 5.675 128.504 122.820 0.016 0.000 2.621 11 A HA 0.221 4.473 4.320 -0.114 0.000 0.329 11 A C -1.036 176.544 177.584 -0.008 0.000 1.458 11 A CA -0.426 51.579 52.037 -0.053 0.000 1.052 11 A CB -0.482 18.476 19.000 -0.071 0.000 1.142 11 A HN 0.463 8.650 8.150 0.062 0.000 0.523 12 G N 2.306 111.113 108.800 0.012 0.000 2.560 12 G HA2 0.154 4.134 3.960 0.032 0.000 0.212 12 G HA3 0.154 4.195 3.960 0.135 0.000 0.212 12 G C -1.474 173.425 174.900 -0.002 0.000 2.038 12 G CA 0.166 45.296 45.100 0.050 0.000 0.728 12 G HN 0.199 8.460 8.290 -0.049 0.000 0.784 13 A N -0.219 122.614 122.820 0.023 0.000 2.626 13 A HA 0.222 4.537 4.320 -0.008 0.000 0.293 13 A C -1.624 175.972 177.584 0.021 0.000 1.111 13 A CA 0.077 52.120 52.037 0.010 0.000 0.874 13 A CB -0.064 18.943 19.000 0.012 0.000 1.451 13 A HN -0.299 7.889 8.150 0.063 0.000 0.396 14 c N 0.718 119.322 118.600 0.006 0.000 3.146 14 c HA 0.305 4.881 4.570 0.011 0.000 0.405 14 c C -1.568 172.521 174.090 -0.003 0.000 1.012 14 c CA -1.370 54.961 56.329 0.002 0.000 1.217 14 c CB 3.174 45.681 42.510 -0.005 0.000 1.599 14 c HN 0.379 8.610 8.230 0.001 0.000 0.567 15 R N 2.136 122.637 120.500 0.001 0.000 2.298 15 R HA 0.047 4.397 4.340 0.017 0.000 0.310 15 R C -0.337 175.947 176.300 -0.027 0.000 1.068 15 R CA -0.021 56.080 56.100 0.000 0.000 0.957 15 R CB -0.232 30.070 30.300 0.004 0.000 1.003 15 R HN 0.436 8.708 8.270 0.003 0.000 0.454 16 A N 3.252 126.051 122.820 -0.034 0.000 2.594 16 A HA 0.174 4.450 4.320 -0.073 0.000 0.296 16 A C -2.120 175.423 177.584 -0.067 0.000 1.056 16 A CA 0.270 52.261 52.037 -0.077 0.000 0.693 16 A CB 1.384 20.298 19.000 -0.144 0.000 1.278 16 A HN 0.254 8.398 8.150 -0.010 0.000 0.408 17 A N 1.375 124.145 122.820 -0.084 0.000 3.066 17 A HA 0.182 4.478 4.320 -0.041 0.000 0.194 17 A C -0.910 176.629 177.584 -0.075 0.000 0.972 17 A CA 0.001 52.003 52.037 -0.058 0.000 1.183 17 A CB 0.373 19.355 19.000 -0.030 0.000 1.269 17 A HN 0.142 8.234 8.150 -0.098 0.000 0.567 18 A N -0.083 122.660 122.820 -0.128 0.000 2.346 18 A HA 0.118 4.395 4.320 -0.070 0.000 0.252 18 A C 0.871 178.406 177.584 -0.083 0.000 1.089 18 A CA -0.677 51.297 52.037 -0.106 0.000 0.797 18 A CB 0.678 19.593 19.000 -0.141 0.000 1.047 18 A HN -0.092 7.940 8.150 -0.196 0.000 0.494 19 A N 2.653 125.446 122.820 -0.045 0.000 2.810 19 A HA 0.079 4.325 4.320 -0.123 0.000 0.247 19 A C -0.930 176.634 177.584 -0.032 0.000 1.576 19 A CA -0.026 51.982 52.037 -0.048 0.000 1.294 19 A CB -1.089 17.935 19.000 0.040 0.000 0.976 19 A HN 0.338 8.473 8.150 -0.025 0.000 0.631 20 R N -2.570 117.916 120.500 -0.025 0.000 2.674 20 R HA 0.648 5.307 4.340 0.309 -0.133 0.266 20 R C -0.722 175.635 176.300 0.095 0.000 1.016 20 R CA -1.644 54.584 56.100 0.213 0.000 1.062 20 R CB 2.377 32.872 30.300 0.325 0.000 1.142 20 R HN -0.545 7.591 8.270 -0.034 0.113 0.517 21 Y N -4.546 115.983 120.300 0.381 0.000 2.581 21 Y HA 0.828 5.491 4.550 -0.195 -0.231 0.345 21 Y C -0.875 175.126 175.900 0.168 0.000 1.036 21 Y CA -1.944 56.202 58.100 0.077 0.000 1.042 21 Y CB 4.511 43.000 38.460 0.048 0.000 1.289 21 Y HN 0.431 9.110 8.280 0.664 0.000 0.471 22 F N -4.811 115.204 119.950 0.109 0.000 2.626 22 F HA 0.490 5.288 4.527 0.453 0.000 0.311 22 F C -3.005 172.889 175.800 0.156 0.000 1.088 22 F CA -2.110 55.984 58.000 0.156 0.000 0.949 22 F CB 2.372 41.303 39.000 -0.116 0.000 1.322 22 F HN 0.420 8.341 8.300 -0.631 0.000 0.461 23 Y N 1.148 121.714 120.300 0.443 0.000 2.301 23 Y HA 0.073 4.687 4.550 0.106 0.000 0.325 23 Y C -1.081 174.998 175.900 0.300 0.000 1.203 23 Y CA 0.281 58.523 58.100 0.237 0.000 1.255 23 Y CB 1.894 40.439 38.460 0.140 0.000 1.232 23 Y HN -0.263 8.601 8.280 0.730 -0.146 0.501 24 N N 5.967 124.296 118.700 -0.618 0.000 2.816 24 N HA 0.099 4.762 4.740 -0.129 0.000 0.236 24 N C -0.277 174.794 175.510 -0.731 0.000 1.076 24 N CA -2.125 50.675 53.050 -0.417 0.000 0.902 24 N CB -0.238 38.132 38.487 -0.195 0.000 1.149 24 N HN 0.368 8.060 8.380 -1.002 0.087 0.506 25 A N 5.301 127.848 122.820 -0.456 0.000 2.084 25 A HA -0.212 4.064 4.320 -0.074 0.000 0.221 25 A C 0.875 178.394 177.584 -0.108 0.000 1.161 25 A CA 2.686 54.633 52.037 -0.149 0.000 0.653 25 A CB -0.375 18.680 19.000 0.090 0.000 0.802 25 A HN 0.734 8.753 8.150 -0.218 0.000 0.457 26 K N -3.589 116.740 120.400 -0.119 0.000 2.444 26 K HA -0.007 4.290 4.320 -0.038 0.000 0.193 26 K C -0.338 176.214 176.600 -0.079 0.000 1.024 26 K CA 0.344 56.591 56.287 -0.066 0.000 1.077 26 K CB 0.533 33.008 32.500 -0.041 0.000 0.833 26 K HN -0.253 8.011 8.250 -0.139 -0.098 0.517 27 A N -3.887 118.848 122.820 -0.142 0.000 2.701 27 A HA 0.242 4.521 4.320 -0.068 0.000 0.241 27 A C 0.208 177.716 177.584 -0.127 0.000 1.231 27 A CA 0.081 52.051 52.037 -0.112 0.000 1.003 27 A CB 1.327 20.268 19.000 -0.098 0.000 1.281 27 A HN 0.210 8.061 8.150 -0.235 0.157 0.600 28 G N -1.137 107.541 108.800 -0.203 0.000 2.196 28 G HA2 -0.426 3.594 3.960 0.100 0.000 0.268 28 G HA3 -0.426 3.553 3.960 0.031 0.000 0.268 28 G C -1.312 173.578 174.900 -0.016 0.000 0.975 28 G CA 1.149 46.218 45.100 -0.052 0.000 0.648 28 G HN 0.289 8.402 8.290 -0.294 0.000 0.538 29 L N -3.236 117.886 121.223 -0.168 0.000 2.271 29 L HA 0.347 4.703 4.340 0.027 0.000 0.265 29 L C -1.486 175.301 176.870 -0.137 0.000 1.013 29 L CA -1.704 53.089 54.840 -0.078 0.000 0.820 29 L CB 3.349 45.369 42.059 -0.065 0.000 1.352 29 L HN -0.669 7.310 8.230 -0.240 0.107 0.443 30 c N -2.327 116.231 118.600 -0.069 0.000 2.380 30 c HA 0.799 5.446 4.570 -0.110 -0.143 0.393 30 c C -0.758 173.173 174.090 -0.264 0.000 1.284 30 c CA -1.825 54.433 56.329 -0.118 0.000 2.033 30 c CB 1.440 43.928 42.510 -0.038 0.000 2.165 30 c HN -0.062 8.140 8.230 -0.046 0.000 0.540 31 Q N -0.413 119.025 119.800 -0.604 0.000 2.309 31 Q HA 0.234 4.366 4.340 -0.345 0.000 0.273 31 Q C -1.063 174.430 176.000 -0.844 0.000 1.040 31 Q CA -0.417 54.946 55.803 -0.733 0.000 0.834 31 Q CB 4.342 32.522 28.738 -0.931 0.000 1.345 31 Q HN 0.446 8.268 8.270 -0.746 0.000 0.414 32 T N 7.880 122.160 114.554 -0.458 0.000 3.473 32 T HA 0.070 4.211 4.350 -0.755 -0.244 0.247 32 T C -1.051 173.581 174.700 -0.113 0.000 1.010 32 T CA -0.583 61.214 62.100 -0.506 0.000 0.940 32 T CB -0.255 68.312 68.868 -0.502 0.000 1.068 32 T HN 0.315 8.387 8.240 -0.280 0.000 0.604 33 F N -3.256 116.555 119.950 -0.232 0.000 2.182 33 F HA -0.399 4.376 4.527 0.413 0.000 0.320 33 F C -1.947 173.875 175.800 0.037 0.000 1.254 33 F CA 1.058 59.113 58.000 0.092 0.000 0.920 33 F CB -0.138 38.921 39.000 0.098 0.000 4.124 33 F HN -0.722 6.935 8.300 -0.852 0.131 0.152 34 A N -0.025 122.983 122.820 0.313 0.000 2.540 34 A HA 0.088 4.482 4.320 0.124 0.000 0.291 34 A C -1.832 175.897 177.584 0.242 0.000 1.083 34 A CA -0.415 51.733 52.037 0.184 0.000 0.650 34 A CB 1.385 20.457 19.000 0.120 0.000 1.292 34 A HN -0.062 8.345 8.150 0.428 0.000 0.435 35 Y N -2.527 117.805 120.300 0.054 0.000 3.328 35 Y HA -0.384 4.180 4.550 0.022 0.000 0.373 35 Y C 0.418 176.332 175.900 0.023 0.000 1.065 35 Y CA 0.685 58.804 58.100 0.033 0.000 1.265 35 Y CB 0.064 38.542 38.460 0.030 0.000 0.958 35 Y HN 0.452 8.758 8.280 0.043 0.000 0.567 36 G N 0.035 109.041 108.800 0.345 0.000 3.186 36 G HA2 -0.169 3.980 3.960 0.103 0.000 0.214 36 G HA3 -0.169 3.830 3.960 0.065 0.000 0.214 36 G C -1.337 173.570 174.900 0.012 0.000 1.222 36 G CA -0.612 44.556 45.100 0.112 0.000 0.921 36 G HN 0.254 8.838 8.290 0.491 0.000 0.504 37 A N 0.085 122.938 122.820 0.055 0.000 2.488 37 A HA -0.021 4.342 4.320 -0.148 -0.132 0.249 37 A C -0.466 177.052 177.584 -0.110 0.000 1.083 37 A CA 0.330 52.350 52.037 -0.029 0.000 0.768 37 A CB 0.410 19.485 19.000 0.126 0.000 1.017 37 A HN -0.625 7.484 8.150 0.160 0.137 0.496 38 c N 3.959 122.309 118.600 -0.416 0.000 2.534 38 c HA 0.024 4.440 4.570 -0.257 0.000 0.385 38 c C 0.263 174.193 174.090 -0.265 0.000 1.264 38 c CA 0.449 56.515 56.329 -0.437 0.000 2.342 38 c CB 1.172 43.240 42.510 -0.736 0.000 2.564 38 c HN -0.294 7.528 8.230 -0.680 0.000 0.603 39 A N 2.257 124.945 122.820 -0.220 0.000 2.488 39 A HA -0.126 4.060 4.320 -0.223 0.000 0.249 39 A C -0.882 176.781 177.584 0.132 0.000 1.083 39 A CA 0.247 52.188 52.037 -0.160 0.000 0.768 39 A CB 0.378 19.199 19.000 -0.298 0.000 1.017 39 A HN 0.064 8.082 8.150 -0.219 0.000 0.496 40 A N 4.428 127.433 122.820 0.307 0.000 2.322 40 A HA 0.090 4.573 4.320 0.272 0.000 0.269 40 A C -0.215 177.475 177.584 0.177 0.000 1.094 40 A CA -0.333 51.853 52.037 0.248 0.000 0.807 40 A CB 0.725 19.851 19.000 0.211 0.000 1.047 40 A HN 0.409 8.899 8.150 0.567 0.000 0.487 41 K N 1.610 122.087 120.400 0.128 0.000 1.965 41 K HA -0.213 4.135 4.320 0.046 0.000 0.214 41 K C 1.213 177.823 176.600 0.017 0.000 1.046 41 K CA 2.567 58.889 56.287 0.058 0.000 0.944 41 K CB 0.062 32.583 32.500 0.035 0.000 0.726 41 K HN 0.310 8.647 8.250 0.144 0.000 0.441 42 R N -5.338 115.178 120.500 0.027 0.000 2.090 42 R HA -0.015 4.214 4.340 -0.185 0.000 0.219 42 R C 0.632 176.966 176.300 0.057 0.000 1.100 42 R CA 0.714 56.787 56.100 -0.046 0.000 0.991 42 R CB 0.382 30.682 30.300 0.000 0.000 0.893 42 R HN 0.016 8.327 8.270 0.068 0.000 0.443 43 N N 0.846 119.672 118.700 0.210 0.000 3.027 43 N HA -0.170 4.838 4.740 0.448 0.000 0.309 43 N C -1.946 173.778 175.510 0.356 0.000 1.222 43 N CA 0.727 53.975 53.050 0.331 0.000 1.187 43 N CB -0.785 37.870 38.487 0.281 0.000 1.458 43 N HN 0.158 8.655 8.380 0.195 0.000 0.535 44 N N -0.970 117.835 118.700 0.177 0.000 2.655 44 N HA 0.229 5.472 4.740 0.549 -0.174 0.277 44 N C -1.820 173.694 175.510 0.007 0.000 1.177 44 N CA -0.735 52.478 53.050 0.272 0.000 0.882 44 N CB 0.939 39.569 38.487 0.239 0.000 1.481 44 N HN -0.338 7.927 8.380 -0.101 0.054 0.547 45 F N 1.896 122.042 119.950 0.327 0.000 2.450 45 F HA 0.205 4.850 4.527 0.198 0.000 0.332 45 F C 0.748 176.726 175.800 0.296 0.000 1.093 45 F CA -1.153 57.001 58.000 0.256 0.000 1.003 45 F CB 3.089 42.215 39.000 0.210 0.000 1.151 45 F HN 0.960 9.550 8.300 0.697 0.128 0.474 46 K N 2.521 123.136 120.400 0.359 0.000 2.360 46 K HA -0.236 4.247 4.320 0.272 0.000 0.201 46 K C -1.322 175.491 176.600 0.355 0.000 1.046 46 K CA 2.530 58.991 56.287 0.290 0.000 0.945 46 K CB 0.251 32.858 32.500 0.178 0.000 0.750 46 K HN 0.843 9.274 8.250 0.302 0.000 0.464 47 S N -5.665 110.216 115.700 0.301 0.000 2.537 47 S HA 0.065 4.555 4.470 0.033 0.000 0.270 47 S C -1.017 173.246 174.600 -0.561 0.000 1.142 47 S CA -1.205 56.952 58.200 -0.072 0.000 0.870 47 S CB 2.978 66.142 63.200 -0.060 0.000 1.112 47 S HN -0.864 7.599 8.310 0.349 0.056 0.466 48 A N 2.620 124.447 122.820 -1.655 0.000 1.940 48 A HA -0.197 3.651 4.320 -0.787 0.000 0.219 48 A C 1.735 179.029 177.584 -0.484 0.000 1.176 48 A CA 3.384 54.759 52.037 -1.103 0.000 0.631 48 A CB -0.495 17.893 19.000 -1.020 0.000 0.814 48 A HN 0.628 7.374 8.150 -2.340 0.000 0.446 49 E N -1.780 118.192 120.200 -0.379 0.000 2.110 49 E HA -0.310 3.919 4.350 -0.201 0.000 0.193 49 E C 1.800 178.280 176.600 -0.201 0.000 0.988 49 E CA 3.176 59.443 56.400 -0.222 0.000 0.804 49 E CB -0.480 29.130 29.700 -0.149 0.000 0.745 49 E HN 0.481 8.568 8.360 -0.435 0.012 0.458 50 D N -1.092 119.205 120.400 -0.172 0.000 2.097 50 D HA -0.214 4.394 4.640 -0.053 0.000 0.195 50 D C 1.903 177.927 176.300 -0.460 0.000 0.989 50 D CA 3.221 57.164 54.000 -0.095 0.000 0.827 50 D CB -0.288 40.609 40.800 0.162 0.000 0.966 50 D HN 0.023 8.169 8.370 -0.180 0.116 0.456 51 c N 0.540 118.724 118.600 -0.693 0.000 2.436 51 c HA -0.337 2.267 4.570 -3.277 0.000 0.277 51 c C 1.785 175.454 174.090 -0.703 0.000 1.241 51 c CA 2.729 58.283 56.329 -1.292 0.000 1.721 51 c CB -1.481 40.739 42.510 -0.484 0.000 2.043 51 c HN 0.018 7.949 8.230 -0.372 0.076 0.472 52 L N -0.175 120.826 121.223 -0.371 0.000 2.079 52 L HA -0.396 3.890 4.340 -0.170 -0.048 0.210 52 L C 2.719 179.452 176.870 -0.227 0.000 1.081 52 L CA 2.871 57.576 54.840 -0.225 0.000 0.752 52 L CB -0.757 41.210 42.059 -0.153 0.000 0.896 52 L HN 0.472 8.499 8.230 -0.339 0.000 0.433 53 R N -1.577 118.785 120.500 -0.229 0.000 2.070 53 R HA -0.269 4.000 4.340 -0.117 0.000 0.233 53 R C 1.752 177.962 176.300 -0.149 0.000 1.137 53 R CA 3.206 59.215 56.100 -0.151 0.000 0.945 53 R CB 0.425 30.664 30.300 -0.101 0.000 0.845 53 R HN -0.012 7.910 8.270 -0.258 0.194 0.430 54 T N -0.025 114.412 114.554 -0.196 0.000 2.735 54 T HA -0.189 4.145 4.350 -0.026 0.000 0.256 54 T C 1.356 175.930 174.700 -0.210 0.000 1.042 54 T CA 4.731 66.775 62.100 -0.093 0.000 1.147 54 T CB 0.649 69.614 68.868 0.162 0.000 0.865 54 T HN -0.452 7.605 8.240 -0.305 0.000 0.421 55 c N -0.800 117.571 118.600 -0.382 0.000 2.486 55 c HA -0.052 4.195 4.570 -0.539 0.000 0.279 55 c C 0.993 174.710 174.090 -0.622 0.000 1.302 55 c CA 1.237 57.225 56.329 -0.569 0.000 1.720 55 c CB -0.961 41.182 42.510 -0.611 0.000 2.030 55 c HN 0.150 7.960 8.230 -0.543 0.094 0.490 56 G N -1.949 106.626 108.800 -0.374 0.000 2.546 56 G HA2 -0.011 3.838 3.960 -0.184 0.000 0.239 56 G HA3 -0.011 3.887 3.960 -0.113 -0.006 0.239 56 G C -1.477 173.329 174.900 -0.156 0.000 1.476 56 G CA -0.566 44.413 45.100 -0.201 0.000 1.064 56 G HN -0.617 7.361 8.290 -0.343 0.107 0.561 57 G N -2.555 106.190 108.800 -0.092 0.000 3.638 57 G HA2 -0.151 3.767 3.960 -0.070 0.000 0.196 57 G HA3 -0.151 3.760 3.960 -0.082 0.000 0.196 57 G C -1.735 173.137 174.900 -0.046 0.000 1.315 57 G CA -0.043 45.014 45.100 -0.073 0.000 0.944 57 G HN -0.043 8.207 8.290 -0.067 0.000 0.434 58 A N 0.000 122.798 122.820 -0.037 0.000 2.254 58 A HA 0.000 4.307 4.320 -0.022 0.000 0.244 58 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 58 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 58 A HN 0.000 8.123 8.150 -0.045 0.000 0.486