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 1jv8_23_A DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGAcRA KRNNFKSAED DATA SEQUENCE cMRTcGGA 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 4.231 4.340 -0.181 0.000 0.208 1 R C 0.000 176.185 176.300 -0.192 0.000 0.893 1 R CA 0.000 55.998 56.100 -0.171 0.000 0.921 1 R CB 0.000 30.182 30.300 -0.196 0.000 0.687 2 P HA 0.128 4.454 4.420 -0.158 0.000 0.274 2 P C -1.328 175.721 177.300 -0.418 0.000 1.256 2 P CA -0.636 62.235 63.100 -0.381 0.000 0.795 2 P CB 1.053 32.283 31.700 -0.782 0.000 1.038 3 D N -2.802 117.448 120.400 -0.249 0.000 2.327 3 D HA -0.088 4.480 4.640 -0.121 0.000 0.205 3 D C 1.224 177.462 176.300 -0.104 0.000 0.989 3 D CA 1.195 55.117 54.000 -0.129 0.000 0.873 3 D CB 0.398 41.187 40.800 -0.018 0.000 0.955 3 D HN 0.167 8.467 8.370 -0.117 0.000 0.515 4 F N -2.916 117.063 119.950 0.049 0.000 2.365 4 F HA -0.203 4.338 4.527 0.023 0.000 0.300 4 F C 0.246 176.124 175.800 0.131 0.000 1.090 4 F CA 1.389 59.421 58.000 0.053 0.000 1.408 4 F CB -1.220 37.799 39.000 0.032 0.000 1.060 4 F HN -0.491 7.725 8.300 -0.140 0.000 0.534 5 c N -1.882 116.439 118.600 -0.466 0.000 2.495 5 c HA -0.055 4.788 4.570 0.455 0.000 0.275 5 c C 1.012 175.279 174.090 0.295 0.000 1.392 5 c CA 0.990 57.353 56.329 0.056 0.000 1.766 5 c CB -0.912 41.370 42.510 -0.380 0.000 1.933 5 c HN 0.001 7.524 8.230 -1.112 0.040 0.519 6 L N -3.417 117.870 121.223 0.107 0.000 2.418 6 L HA -0.066 4.390 4.340 0.193 0.000 0.218 6 L C 0.891 177.826 176.870 0.108 0.000 1.125 6 L CA 0.847 55.766 54.840 0.130 0.000 0.835 6 L CB -0.166 41.923 42.059 0.050 0.000 0.953 6 L HN -0.628 7.417 8.230 -0.050 0.155 0.454 7 E N -1.049 119.213 120.200 0.105 0.000 2.345 7 E HA 0.205 4.581 4.350 0.043 0.000 0.259 7 E C -2.114 174.515 176.600 0.048 0.000 1.117 7 E CA -2.220 54.218 56.400 0.064 0.000 0.913 7 E CB 0.934 30.667 29.700 0.055 0.000 1.057 7 E HN -0.787 7.494 8.360 0.114 0.147 0.432 8 P HA 0.157 4.459 4.420 -0.196 0.000 0.274 8 P C -2.019 175.090 177.300 -0.318 0.000 1.256 8 P CA -1.522 61.474 63.100 -0.173 0.000 0.795 8 P CB -0.348 31.274 31.700 -0.131 0.000 1.038 9 P HA 0.038 4.061 4.420 -0.907 -0.147 0.274 9 P C -1.213 175.823 177.300 -0.441 0.000 1.237 9 P CA -0.870 61.641 63.100 -0.981 0.000 0.793 9 P CB 0.976 31.587 31.700 -1.815 0.000 0.977 10 Y N 1.345 121.348 120.300 -0.495 0.000 2.712 10 Y HA 0.184 4.683 4.550 -0.085 0.000 0.328 10 Y C -0.187 175.840 175.900 0.212 0.000 0.995 10 Y CA -1.472 56.574 58.100 -0.089 0.000 1.283 10 Y CB 0.697 39.122 38.460 -0.058 0.000 1.092 10 Y HN 0.176 8.128 8.280 -0.546 0.000 0.519 11 T N 8.730 123.279 114.554 -0.010 0.000 2.929 11 T HA -0.243 4.535 4.350 0.391 -0.193 0.271 11 T C -0.370 174.250 174.700 -0.133 0.000 1.085 11 T CA 2.733 64.892 62.100 0.098 0.000 1.125 11 T CB 0.559 69.427 68.868 -0.000 0.000 0.874 11 T HN 0.185 8.360 8.240 -0.108 0.000 0.494 12 G N -1.735 106.702 108.800 -0.606 0.000 2.915 12 G HA2 -0.290 3.077 3.960 -0.990 0.000 0.337 12 G HA3 -0.290 3.533 3.960 -0.228 0.000 0.337 12 G C -2.166 172.572 174.900 -0.270 0.000 1.477 12 G CA -0.724 44.043 45.100 -0.555 0.000 0.916 12 G HN -0.537 7.090 8.290 -1.037 0.040 0.550 13 P HA -0.027 4.326 4.420 -0.111 0.000 0.196 13 P C -0.484 176.755 177.300 -0.101 0.000 1.130 13 P CA 0.084 63.121 63.100 -0.105 0.000 0.860 13 P CB 0.763 32.432 31.700 -0.053 0.000 0.705 14 c N -1.162 117.390 118.600 -0.079 0.000 0.168 14 c HA -0.251 4.277 4.570 -0.070 0.000 0.017 14 c C 0.902 174.939 174.090 -0.089 0.000 0.171 14 c CA 1.126 57.401 56.329 -0.091 0.000 0.499 14 c CB -0.094 42.329 42.510 -0.144 0.000 3.212 14 c HN 0.044 8.241 8.230 -0.055 0.000 1.118 15 K N 1.831 122.176 120.400 -0.091 0.000 2.520 15 K HA 0.139 4.415 4.320 -0.072 0.000 0.206 15 K C -0.534 176.014 176.600 -0.086 0.000 1.122 15 K CA -0.045 56.196 56.287 -0.077 0.000 1.045 15 K CB 0.551 33.016 32.500 -0.058 0.000 0.932 15 K HN 0.417 8.607 8.250 -0.100 0.000 0.571 16 A N 0.270 123.020 122.820 -0.116 0.000 2.298 16 A HA 0.389 4.654 4.320 -0.091 0.000 0.302 16 A C -1.734 175.771 177.584 -0.132 0.000 1.177 16 A CA -0.704 51.262 52.037 -0.119 0.000 0.912 16 A CB 1.280 20.194 19.000 -0.144 0.000 1.331 16 A HN -0.078 7.989 8.150 -0.139 0.000 0.504 17 R N -1.581 118.846 120.500 -0.122 0.000 2.984 17 R HA 0.262 4.620 4.340 -0.131 -0.096 0.252 17 R C -1.778 174.456 176.300 -0.110 0.000 1.842 17 R CA -0.398 55.633 56.100 -0.115 0.000 1.389 17 R CB -0.439 29.812 30.300 -0.081 0.000 1.454 17 R HN 0.110 8.315 8.270 -0.108 0.000 0.578 18 I N 2.638 123.129 120.570 -0.132 0.000 2.664 18 I HA 0.100 4.226 4.170 -0.074 0.000 0.308 18 I C -0.949 175.076 176.117 -0.153 0.000 0.984 18 I CA -1.348 59.896 61.300 -0.093 0.000 1.213 18 I CB 2.928 40.910 38.000 -0.030 0.000 1.379 18 I HN 0.173 8.276 8.210 -0.179 0.000 0.501 19 I N 4.652 125.128 120.570 -0.156 0.000 2.316 19 I HA 0.324 4.487 4.170 -0.340 -0.197 0.286 19 I C -0.393 175.514 176.117 -0.350 0.000 1.107 19 I CA -1.802 59.336 61.300 -0.270 0.000 1.219 19 I CB -2.016 35.873 38.000 -0.185 0.000 1.455 19 I HN 0.255 8.407 8.210 -0.096 0.000 0.498 20 R N 3.391 123.553 120.500 -0.563 0.000 2.531 20 R HA 0.216 4.530 4.340 -0.043 0.000 0.260 20 R C -0.915 175.301 176.300 -0.141 0.000 1.144 20 R CA -2.868 53.042 56.100 -0.316 0.000 1.171 20 R CB 1.831 31.874 30.300 -0.429 0.000 1.199 20 R HN -0.208 7.525 8.270 -0.895 0.000 0.594 21 Y N -3.886 116.661 120.300 0.412 0.000 2.487 21 Y HA 0.831 5.920 4.550 0.530 -0.222 0.337 21 Y C -0.346 176.120 175.900 0.943 0.000 1.076 21 Y CA -1.256 57.200 58.100 0.593 0.000 1.115 21 Y CB 3.600 42.301 38.460 0.401 0.000 1.235 21 Y HN 0.995 9.527 8.280 0.641 0.134 0.468 22 F N -3.615 116.797 119.950 0.769 0.000 2.686 22 F HA 0.558 5.679 4.527 0.990 0.000 0.311 22 F C -2.847 173.276 175.800 0.538 0.000 1.128 22 F CA -1.980 56.410 58.000 0.649 0.000 0.946 22 F CB 3.344 42.405 39.000 0.101 0.000 1.336 22 F HN 0.546 9.117 8.300 0.451 0.000 0.457 23 Y N 3.105 123.622 120.300 0.363 0.000 2.383 23 Y HA 0.207 4.820 4.550 -0.163 -0.161 0.344 23 Y C -1.358 174.578 175.900 0.059 0.000 0.986 23 Y CA -0.669 57.448 58.100 0.028 0.000 1.175 23 Y CB 0.575 39.117 38.460 0.137 0.000 1.152 23 Y HN 0.200 9.076 8.280 0.993 0.000 0.511 24 N N 8.138 126.418 118.700 -0.700 0.000 2.521 24 N HA 0.022 4.912 4.740 0.250 0.000 0.236 24 N C 0.030 175.234 175.510 -0.509 0.000 1.067 24 N CA -1.818 51.077 53.050 -0.258 0.000 0.939 24 N CB 0.417 38.782 38.487 -0.204 0.000 1.201 24 N HN -0.091 7.771 8.380 -0.864 0.000 0.511 25 A N 5.949 128.584 122.820 -0.309 0.000 2.084 25 A HA -0.177 3.987 4.320 -0.261 0.000 0.221 25 A C 0.831 178.341 177.584 -0.124 0.000 1.161 25 A CA 2.671 54.597 52.037 -0.184 0.000 0.653 25 A CB -0.372 18.650 19.000 0.036 0.000 0.802 25 A HN 0.384 8.484 8.150 -0.082 0.000 0.457 26 K N -3.848 116.496 120.400 -0.094 0.000 2.361 26 K HA -0.061 4.239 4.320 -0.033 0.000 0.196 26 K C 0.636 177.192 176.600 -0.074 0.000 1.039 26 K CA 1.266 57.523 56.287 -0.050 0.000 1.001 26 K CB 0.344 32.839 32.500 -0.007 0.000 0.795 26 K HN -0.637 7.705 8.250 -0.077 -0.139 0.495 27 A N -2.479 120.257 122.820 -0.139 0.000 2.063 27 A HA 0.149 4.424 4.320 -0.075 0.000 0.211 27 A C 0.688 178.184 177.584 -0.147 0.000 1.177 27 A CA 0.577 52.536 52.037 -0.130 0.000 0.759 27 A CB 1.060 19.963 19.000 -0.161 0.000 0.857 27 A HN 0.155 8.002 8.150 -0.203 0.181 0.468 28 G N -2.917 105.741 108.800 -0.236 0.000 2.195 28 G HA2 -0.339 3.587 3.960 -0.057 0.000 0.246 28 G HA3 -0.339 3.593 3.960 -0.048 0.000 0.246 28 G C -1.325 173.529 174.900 -0.076 0.000 0.984 28 G CA 0.338 45.368 45.100 -0.116 0.000 0.633 28 G HN 0.261 8.330 8.290 -0.369 0.000 0.525 29 L N -8.886 112.205 121.223 -0.221 0.000 2.834 29 L HA 0.703 5.328 4.340 0.166 -0.185 0.236 29 L C -1.464 175.292 176.870 -0.190 0.000 1.457 29 L CA -2.454 52.350 54.840 -0.059 0.000 1.512 29 L CB 2.198 44.233 42.059 -0.041 0.000 1.761 29 L HN -0.925 7.031 8.230 -0.329 0.076 0.515 30 c N -1.643 116.898 118.600 -0.098 0.000 2.614 30 c HA 0.874 5.414 4.570 -0.351 -0.181 0.320 30 c C -0.761 173.224 174.090 -0.175 0.000 1.200 30 c CA -0.936 55.295 56.329 -0.164 0.000 1.700 30 c CB 2.067 44.592 42.510 0.024 0.000 2.275 30 c HN 0.055 8.259 8.230 -0.042 0.000 0.492 31 Q N -0.533 119.024 119.800 -0.405 0.000 2.683 31 Q HA 0.521 4.873 4.340 0.020 0.000 0.302 31 Q C -1.658 174.370 176.000 0.046 0.000 1.042 31 Q CA -1.771 53.945 55.803 -0.146 0.000 0.773 31 Q CB 4.510 33.135 28.738 -0.189 0.000 1.508 31 Q HN 0.866 8.610 8.270 -0.877 0.000 0.459 32 T N -2.163 112.439 114.554 0.080 0.000 2.875 32 T HA 0.949 5.450 4.350 -0.163 -0.249 0.284 32 T C -0.561 174.344 174.700 0.341 0.000 0.995 32 T CA -2.014 60.078 62.100 -0.013 0.000 1.060 32 T CB 1.354 70.056 68.868 -0.277 0.000 0.967 32 T HN 0.074 8.358 8.240 0.072 0.000 0.476 33 F N 0.834 120.866 119.950 0.138 0.000 2.613 33 F HA 0.434 4.992 4.527 0.050 0.000 0.314 33 F C -2.383 173.436 175.800 0.032 0.000 1.075 33 F CA -2.522 55.516 58.000 0.064 0.000 0.945 33 F CB 2.833 41.796 39.000 -0.061 0.000 1.310 33 F HN 0.727 9.015 8.300 -0.020 0.000 0.467 34 V N 2.253 122.149 119.914 -0.031 0.000 2.364 34 V HA 0.016 4.183 4.120 -0.203 -0.169 0.252 34 V C -0.700 175.329 176.094 -0.108 0.000 1.075 34 V CA 0.949 63.172 62.300 -0.128 0.000 1.033 34 V CB -1.015 30.794 31.823 -0.023 0.000 1.116 34 V HN 0.480 8.758 8.190 0.147 0.000 0.488 35 Y N 9.261 129.240 120.300 -0.534 0.000 2.346 35 Y HA 0.079 4.675 4.550 0.077 0.000 0.330 35 Y C -0.491 175.352 175.900 -0.096 0.000 1.178 35 Y CA -1.345 56.596 58.100 -0.266 0.000 1.331 35 Y CB 1.730 39.949 38.460 -0.401 0.000 1.253 35 Y HN 1.007 8.933 8.280 -0.411 0.108 0.529 36 G N 3.126 111.695 108.800 -0.385 0.000 3.026 36 G HA2 -0.195 3.569 3.960 -0.327 0.000 0.208 36 G HA3 -0.195 3.707 3.960 -0.289 -0.115 0.208 36 G C -1.428 172.977 174.900 -0.824 0.000 1.169 36 G CA -0.683 44.135 45.100 -0.470 0.000 0.788 36 G HN 0.548 8.857 8.290 0.121 0.053 0.533 37 A N -3.366 118.283 122.820 -1.951 0.000 3.396 37 A HA -0.223 3.352 4.320 -1.242 0.000 0.267 37 A C -0.881 176.386 177.584 -0.528 0.000 1.139 37 A CA 1.181 52.474 52.037 -1.240 0.000 1.115 37 A CB -1.890 16.821 19.000 -0.481 0.000 1.133 37 A HN 0.250 6.179 8.150 -3.550 0.091 0.920 38 c N -4.872 113.510 118.600 -0.363 0.000 3.340 38 c HA 0.255 4.928 4.570 0.172 0.000 0.333 38 c C -1.025 173.246 174.090 0.302 0.000 1.464 38 c CA -2.479 53.907 56.329 0.096 0.000 1.337 38 c CB 1.075 43.584 42.510 -0.002 0.000 1.740 38 c HN -0.458 7.303 8.230 -0.639 0.085 0.450 39 R N -1.713 118.932 120.500 0.241 0.000 3.387 39 R HA -0.421 4.018 4.340 0.165 0.000 0.254 39 R C -1.157 175.358 176.300 0.358 0.000 1.006 39 R CA 0.956 57.217 56.100 0.269 0.000 0.677 39 R CB -1.496 29.016 30.300 0.353 0.000 1.063 39 R HN 0.392 8.763 8.270 0.167 0.000 0.453 40 A N -3.076 119.924 122.820 0.301 0.000 2.363 40 A HA 0.014 4.492 4.320 0.264 0.000 0.270 40 A C -0.670 176.893 177.584 -0.035 0.000 1.121 40 A CA 0.141 52.264 52.037 0.143 0.000 0.800 40 A CB 0.851 19.800 19.000 -0.085 0.000 1.052 40 A HN -0.174 8.139 8.150 0.281 0.005 0.493 41 K N 1.645 121.977 120.400 -0.113 0.000 2.642 41 K HA 0.160 4.377 4.320 -0.171 0.000 0.273 41 K C 0.302 176.726 176.600 -0.293 0.000 1.029 41 K CA -0.955 55.216 56.287 -0.193 0.000 1.071 41 K CB 0.869 33.243 32.500 -0.210 0.000 1.451 41 K HN 0.042 8.246 8.250 -0.075 0.000 0.559 42 R N -2.525 117.766 120.500 -0.350 0.000 2.285 42 R HA -0.201 3.781 4.340 -0.596 0.000 0.213 42 R C 0.564 176.513 176.300 -0.584 0.000 1.068 42 R CA 1.557 57.275 56.100 -0.638 0.000 1.004 42 R CB -0.153 29.429 30.300 -1.197 0.000 0.873 42 R HN 0.162 8.272 8.270 -0.267 0.000 0.467 43 N N -1.010 117.514 118.700 -0.293 0.000 3.250 43 N HA -0.062 4.670 4.740 -0.013 0.000 0.307 43 N C -1.852 173.361 175.510 -0.495 0.000 1.355 43 N CA -0.308 52.619 53.050 -0.205 0.000 1.192 43 N CB -0.822 37.673 38.487 0.014 0.000 1.478 43 N HN -0.089 8.103 8.380 -0.218 0.056 0.543 44 N N 0.168 118.359 118.700 -0.849 0.000 2.976 44 N HA 0.064 5.049 4.740 0.266 -0.086 0.220 44 N C -1.942 173.315 175.510 -0.422 0.000 1.428 44 N CA -0.127 52.738 53.050 -0.308 0.000 0.748 44 N CB 0.250 38.585 38.487 -0.253 0.000 1.484 44 N HN -0.744 6.709 8.380 -1.418 0.076 0.578 45 F N 1.104 121.239 119.950 0.309 0.000 2.377 45 F HA 0.165 4.761 4.527 0.116 0.000 0.328 45 F C 0.826 176.782 175.800 0.259 0.000 1.094 45 F CA -1.631 56.498 58.000 0.216 0.000 1.093 45 F CB 1.607 40.741 39.000 0.223 0.000 1.214 45 F HN 0.846 9.107 8.300 0.131 0.118 0.518 46 K N 1.891 122.491 120.400 0.334 0.000 2.296 46 K HA -0.257 4.217 4.320 0.257 0.000 0.200 46 K C -0.860 175.949 176.600 0.348 0.000 1.048 46 K CA 1.718 58.171 56.287 0.278 0.000 0.966 46 K CB 0.411 33.008 32.500 0.161 0.000 0.754 46 K HN 0.791 9.216 8.250 0.292 0.000 0.466 47 S N -5.336 110.466 115.700 0.170 0.000 2.618 47 S HA 0.091 4.242 4.470 -0.532 0.000 0.277 47 S C -0.903 173.225 174.600 -0.786 0.000 1.138 47 S CA -1.481 56.501 58.200 -0.364 0.000 0.844 47 S CB 3.018 66.116 63.200 -0.170 0.000 1.127 47 S HN -0.847 7.560 8.310 0.213 0.030 0.474 48 A N 0.962 122.958 122.820 -1.373 0.000 2.067 48 A HA -0.186 3.805 4.320 -0.548 0.000 0.219 48 A C 1.898 179.270 177.584 -0.353 0.000 1.158 48 A CA 2.511 54.098 52.037 -0.750 0.000 0.661 48 A CB -0.663 18.000 19.000 -0.562 0.000 0.801 48 A HN 0.726 7.946 8.150 -1.550 0.000 0.452 49 E N -2.178 117.843 120.200 -0.298 0.000 2.208 49 E HA -0.229 4.023 4.350 -0.162 0.000 0.193 49 E C 2.370 178.867 176.600 -0.171 0.000 0.988 49 E CA 3.178 59.468 56.400 -0.183 0.000 0.828 49 E CB -0.388 29.231 29.700 -0.135 0.000 0.763 49 E HN 0.399 8.511 8.360 -0.349 0.039 0.478 50 D N -0.651 119.649 120.400 -0.165 0.000 2.213 50 D HA -0.061 4.524 4.640 -0.092 0.000 0.205 50 D C 0.467 176.507 176.300 -0.433 0.000 0.961 50 D CA 2.914 56.837 54.000 -0.128 0.000 0.853 50 D CB 0.219 41.059 40.800 0.066 0.000 0.967 50 D HN -0.596 7.538 8.370 -0.171 0.133 0.496 51 c N -1.016 117.191 118.600 -0.655 0.000 2.486 51 c HA -0.262 2.540 4.570 -2.946 0.000 0.279 51 c C 1.661 175.395 174.090 -0.593 0.000 1.302 51 c CA 2.217 57.754 56.329 -1.322 0.000 1.720 51 c CB -0.697 41.423 42.510 -0.650 0.000 2.030 51 c HN -0.706 7.302 8.230 -0.370 0.000 0.490 52 M N -0.700 118.709 119.600 -0.319 0.000 2.099 52 M HA -0.305 4.139 4.480 -0.132 -0.044 0.262 52 M C 1.395 177.582 176.300 -0.187 0.000 1.067 52 M CA 3.770 58.959 55.300 -0.184 0.000 1.124 52 M CB 0.187 32.711 32.600 -0.126 0.000 1.353 52 M HN -0.048 8.065 8.290 -0.294 0.000 0.410 53 R N -2.768 117.625 120.500 -0.179 0.000 2.152 53 R HA -0.235 4.043 4.340 -0.103 0.000 0.232 53 R C 1.931 178.156 176.300 -0.126 0.000 1.117 53 R CA 1.993 58.017 56.100 -0.127 0.000 0.981 53 R CB 0.160 30.399 30.300 -0.102 0.000 0.870 53 R HN -0.531 7.622 8.270 -0.194 0.000 0.451 54 T N -0.778 113.669 114.554 -0.178 0.000 2.732 54 T HA -0.200 4.146 4.350 -0.007 0.000 0.261 54 T C 0.200 174.839 174.700 -0.101 0.000 1.040 54 T CA 4.286 66.339 62.100 -0.079 0.000 1.145 54 T CB 0.715 69.532 68.868 -0.086 0.000 0.866 54 T HN -0.482 7.474 8.240 -0.276 0.118 0.427 55 c N -4.001 114.444 118.600 -0.258 0.000 2.553 55 c HA 0.385 4.752 4.570 -0.338 0.000 0.447 55 c C 0.906 174.747 174.090 -0.414 0.000 1.351 55 c CA 0.528 56.595 56.329 -0.436 0.000 2.354 55 c CB 2.340 44.357 42.510 -0.823 0.000 2.905 55 c HN -0.228 7.812 8.230 -0.317 0.000 0.554 56 G N 0.499 109.106 108.800 -0.322 0.000 5.452 56 G HA2 -0.414 3.513 3.960 -0.083 0.000 0.310 56 G HA3 -0.414 3.420 3.960 -0.125 0.051 0.310 56 G C -1.126 173.767 174.900 -0.011 0.000 1.392 56 G CA 0.869 45.886 45.100 -0.139 0.000 0.942 56 G HN -0.445 7.610 8.290 -0.319 0.044 0.776 57 G N 0.961 109.710 108.800 -0.086 0.000 2.548 57 G HA2 -0.363 3.674 3.960 0.128 0.000 0.208 57 G HA3 -0.363 4.102 3.960 0.575 -0.160 0.208 57 G C -1.657 173.305 174.900 0.104 0.000 1.308 57 G CA -0.738 44.471 45.100 0.182 0.000 0.924 57 G HN -0.265 7.877 8.290 -0.186 0.036 0.540 58 A N 0.000 122.891 122.820 0.118 0.000 2.254 58 A HA 0.000 4.346 4.320 0.043 0.000 0.244 58 A CA 0.000 52.068 52.037 0.051 0.000 0.836 58 A CB 0.000 19.020 19.000 0.034 0.000 0.831 58 A HN 0.000 8.253 8.150 0.172 0.000 0.486