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 1jv9_1_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 4.223 4.340 -0.195 0.000 0.208 1 R C 0.000 176.178 176.300 -0.204 0.000 0.893 1 R CA 0.000 55.990 56.100 -0.183 0.000 0.921 1 R CB 0.000 30.173 30.300 -0.211 0.000 0.687 2 P HA 0.069 4.386 4.420 -0.171 0.000 0.273 2 P C -1.430 175.619 177.300 -0.417 0.000 1.250 2 P CA -0.567 62.300 63.100 -0.390 0.000 0.793 2 P CB 1.088 32.288 31.700 -0.834 0.000 1.011 3 D N -2.501 117.742 120.400 -0.263 0.000 2.355 3 D HA 0.032 4.598 4.640 -0.123 0.000 0.206 3 D C 1.473 177.719 176.300 -0.090 0.000 1.010 3 D CA 1.103 55.026 54.000 -0.129 0.000 0.875 3 D CB 0.363 41.155 40.800 -0.014 0.000 0.966 3 D HN 0.192 8.481 8.370 -0.135 0.000 0.512 4 F N -3.881 116.100 119.950 0.053 0.000 2.451 4 F HA -0.038 4.512 4.527 0.037 0.000 0.299 4 F C -0.390 175.490 175.800 0.132 0.000 1.101 4 F CA 1.060 59.097 58.000 0.061 0.000 1.436 4 F CB -1.359 37.663 39.000 0.037 0.000 1.074 4 F HN -0.492 7.705 8.300 -0.171 0.000 0.553 5 c N -1.560 116.848 118.600 -0.320 0.000 2.495 5 c HA -0.053 4.791 4.570 0.456 0.000 0.275 5 c C 1.069 175.357 174.090 0.330 0.000 1.392 5 c CA 0.694 57.089 56.329 0.110 0.000 1.766 5 c CB -0.783 41.543 42.510 -0.308 0.000 1.933 5 c HN -0.208 7.442 8.230 -0.890 0.046 0.519 6 L N -3.116 118.200 121.223 0.155 0.000 2.217 6 L HA -0.126 4.382 4.340 0.280 0.000 0.211 6 L C 0.804 177.763 176.870 0.148 0.000 1.107 6 L CA 1.348 56.299 54.840 0.186 0.000 0.783 6 L CB -0.212 41.898 42.059 0.085 0.000 0.919 6 L HN -0.735 7.344 8.230 -0.012 0.144 0.442 7 E N -1.452 118.828 120.200 0.132 0.000 2.371 7 E HA 0.095 4.485 4.350 0.067 0.000 0.257 7 E C -2.041 174.607 176.600 0.080 0.000 1.134 7 E CA -1.220 55.235 56.400 0.091 0.000 0.919 7 E CB 0.261 30.010 29.700 0.083 0.000 1.025 7 E HN -0.953 7.461 8.360 0.134 0.026 0.438 8 P HA 0.149 4.486 4.420 -0.139 0.000 0.274 8 P C -2.304 174.836 177.300 -0.266 0.000 1.256 8 P CA -1.508 61.512 63.100 -0.134 0.000 0.795 8 P CB -0.308 31.322 31.700 -0.117 0.000 1.038 9 P HA 0.035 4.158 4.420 -0.781 -0.171 0.275 9 P C -1.318 175.734 177.300 -0.412 0.000 1.266 9 P CA -0.747 61.798 63.100 -0.924 0.000 0.793 9 P CB 1.180 31.727 31.700 -1.922 0.000 1.074 10 Y N 0.072 120.100 120.300 -0.454 0.000 2.646 10 Y HA 0.200 4.704 4.550 -0.076 0.000 0.334 10 Y C -0.327 175.703 175.900 0.218 0.000 1.004 10 Y CA -1.004 57.056 58.100 -0.067 0.000 1.301 10 Y CB 0.934 39.376 38.460 -0.030 0.000 1.093 10 Y HN 0.178 8.146 8.280 -0.521 0.000 0.530 11 T N 8.990 123.495 114.554 -0.081 0.000 2.929 11 T HA -0.239 4.524 4.350 0.325 -0.218 0.271 11 T C -0.272 174.285 174.700 -0.238 0.000 1.085 11 T CA 2.645 64.760 62.100 0.027 0.000 1.125 11 T CB 0.549 69.395 68.868 -0.037 0.000 0.874 11 T HN 0.231 8.378 8.240 -0.155 0.000 0.494 12 G N -1.425 106.874 108.800 -0.836 0.000 2.907 12 G HA2 -0.292 2.914 3.960 -1.258 0.000 0.242 12 G HA3 -0.292 3.468 3.960 -0.334 0.000 0.242 12 G C -2.126 172.590 174.900 -0.307 0.000 1.448 12 G CA -0.778 43.875 45.100 -0.744 0.000 0.911 12 G HN -0.473 6.984 8.290 -1.321 0.040 0.553 13 P HA -0.003 4.354 4.420 -0.106 0.000 0.251 13 P C -0.488 176.749 177.300 -0.104 0.000 1.289 13 P CA -0.076 62.965 63.100 -0.099 0.000 0.676 13 P CB 0.762 32.438 31.700 -0.040 0.000 1.294 14 c N -1.784 116.768 118.600 -0.080 0.000 0.168 14 c HA -0.241 4.285 4.570 -0.074 0.000 0.017 14 c C 0.900 174.932 174.090 -0.096 0.000 0.171 14 c CA 1.236 57.508 56.329 -0.095 0.000 0.499 14 c CB -0.168 42.257 42.510 -0.142 0.000 3.212 14 c HN 0.208 8.404 8.230 -0.056 0.000 1.118 15 K N 0.778 121.120 120.400 -0.095 0.000 2.477 15 K HA 0.091 4.363 4.320 -0.079 0.000 0.208 15 K C -0.401 176.144 176.600 -0.092 0.000 1.117 15 K CA -0.464 55.774 56.287 -0.082 0.000 1.039 15 K CB 0.679 33.142 32.500 -0.061 0.000 0.937 15 K HN 0.380 8.571 8.250 -0.099 0.000 0.570 16 A N 0.375 123.121 122.820 -0.123 0.000 2.327 16 A HA 0.069 4.333 4.320 -0.095 0.000 0.255 16 A C -0.510 176.998 177.584 -0.128 0.000 1.099 16 A CA 0.237 52.198 52.037 -0.126 0.000 0.801 16 A CB 0.858 19.756 19.000 -0.171 0.000 1.062 16 A HN -0.140 7.923 8.150 -0.144 0.000 0.496 17 R N -0.927 119.511 120.500 -0.104 0.000 2.644 17 R HA 0.197 4.475 4.340 -0.104 0.000 0.271 17 R C -1.251 174.999 176.300 -0.084 0.000 1.687 17 R CA -0.399 55.646 56.100 -0.092 0.000 1.655 17 R CB -0.212 30.048 30.300 -0.067 0.000 1.285 17 R HN 0.250 8.465 8.270 -0.090 0.000 0.643 18 I N 1.501 122.017 120.570 -0.090 0.000 2.577 18 I HA 0.055 4.199 4.170 -0.043 0.000 0.300 18 I C -0.602 175.441 176.117 -0.124 0.000 0.990 18 I CA -0.891 60.378 61.300 -0.053 0.000 1.283 18 I CB 2.346 40.370 38.000 0.041 0.000 1.411 18 I HN -0.509 7.630 8.210 -0.119 0.000 0.515 19 I N 5.569 126.061 120.570 -0.130 0.000 2.257 19 I HA 0.166 4.293 4.170 -0.292 -0.133 0.290 19 I C -0.412 175.504 176.117 -0.335 0.000 1.137 19 I CA -1.576 59.578 61.300 -0.243 0.000 1.255 19 I CB -2.591 35.307 38.000 -0.170 0.000 1.485 19 I HN 0.308 8.475 8.210 -0.073 0.000 0.534 20 R N 3.124 123.316 120.500 -0.514 0.000 2.541 20 R HA 0.172 4.476 4.340 -0.060 0.000 0.263 20 R C -0.997 175.192 176.300 -0.185 0.000 1.112 20 R CA -2.670 53.221 56.100 -0.348 0.000 1.170 20 R CB 2.034 31.975 30.300 -0.598 0.000 1.167 20 R HN -0.377 7.452 8.270 -0.734 0.000 0.582 21 Y N -3.646 116.876 120.300 0.369 0.000 2.487 21 Y HA 0.812 5.882 4.550 0.516 -0.211 0.337 21 Y C -0.442 175.988 175.900 0.883 0.000 1.076 21 Y CA -1.351 57.083 58.100 0.556 0.000 1.115 21 Y CB 3.527 42.205 38.460 0.364 0.000 1.235 21 Y HN 0.846 9.366 8.280 0.591 0.114 0.468 22 F N -3.603 116.775 119.950 0.713 0.000 2.645 22 F HA 0.552 5.627 4.527 0.912 0.000 0.310 22 F C -2.782 173.303 175.800 0.475 0.000 1.102 22 F CA -2.035 56.318 58.000 0.588 0.000 0.952 22 F CB 3.242 42.278 39.000 0.060 0.000 1.326 22 F HN 0.854 9.414 8.300 0.433 0.000 0.456 23 Y N 3.237 123.722 120.300 0.308 0.000 2.436 23 Y HA 0.084 4.675 4.550 -0.170 -0.143 0.343 23 Y C -1.133 174.758 175.900 -0.016 0.000 1.008 23 Y CA -0.204 57.892 58.100 -0.007 0.000 1.241 23 Y CB 0.267 38.781 38.460 0.090 0.000 1.153 23 Y HN 0.423 9.269 8.280 0.942 0.000 0.521 24 N N 8.546 126.776 118.700 -0.784 0.000 2.482 24 N HA -0.008 4.808 4.740 0.128 0.000 0.242 24 N C -0.134 175.027 175.510 -0.582 0.000 1.100 24 N CA -1.555 51.263 53.050 -0.387 0.000 0.946 24 N CB 0.048 38.326 38.487 -0.347 0.000 1.227 24 N HN 0.289 8.054 8.380 -0.867 0.094 0.508 25 A N 6.390 128.980 122.820 -0.383 0.000 2.032 25 A HA -0.258 3.858 4.320 -0.340 0.000 0.221 25 A C 1.169 178.667 177.584 -0.143 0.000 1.165 25 A CA 2.776 54.675 52.037 -0.230 0.000 0.645 25 A CB -0.318 18.703 19.000 0.034 0.000 0.807 25 A HN 0.369 8.439 8.150 -0.132 0.000 0.453 26 K N -3.388 116.951 120.400 -0.102 0.000 2.296 26 K HA -0.146 4.153 4.320 -0.035 0.000 0.200 26 K C 0.889 177.440 176.600 -0.082 0.000 1.048 26 K CA 1.577 57.831 56.287 -0.055 0.000 0.966 26 K CB 0.367 32.860 32.500 -0.011 0.000 0.754 26 K HN -0.244 8.106 8.250 -0.083 -0.150 0.466 27 A N -3.427 119.303 122.820 -0.150 0.000 2.063 27 A HA 0.123 4.393 4.320 -0.084 0.000 0.211 27 A C 0.600 178.092 177.584 -0.154 0.000 1.177 27 A CA 0.561 52.515 52.037 -0.139 0.000 0.759 27 A CB 1.137 20.036 19.000 -0.169 0.000 0.857 27 A HN -0.028 7.980 8.150 -0.214 0.013 0.468 28 G N -2.942 105.714 108.800 -0.240 0.000 2.195 28 G HA2 -0.351 3.576 3.960 -0.056 0.000 0.246 28 G HA3 -0.351 3.579 3.960 -0.050 0.000 0.246 28 G C -1.324 173.523 174.900 -0.088 0.000 0.984 28 G CA 0.447 45.475 45.100 -0.121 0.000 0.633 28 G HN 0.372 8.445 8.290 -0.361 0.000 0.525 29 L N -7.336 113.739 121.223 -0.247 0.000 3.060 29 L HA 0.545 4.990 4.340 0.175 0.000 0.235 29 L C -1.688 175.039 176.870 -0.239 0.000 1.868 29 L CA -1.633 53.159 54.840 -0.080 0.000 1.901 29 L CB 1.508 43.535 42.059 -0.054 0.000 2.022 29 L HN -0.890 7.054 8.230 -0.340 0.082 0.554 30 c N -2.570 115.954 118.600 -0.126 0.000 2.562 30 c HA 0.779 5.281 4.570 -0.376 -0.158 0.332 30 c C -0.769 173.184 174.090 -0.228 0.000 1.201 30 c CA -1.100 55.111 56.329 -0.197 0.000 1.803 30 c CB 2.171 44.682 42.510 0.002 0.000 2.328 30 c HN 0.155 8.347 8.230 -0.063 0.000 0.500 31 Q N -0.993 118.530 119.800 -0.462 0.000 2.687 31 Q HA 0.477 4.808 4.340 -0.015 0.000 0.305 31 Q C -1.546 174.472 176.000 0.030 0.000 1.006 31 Q CA -1.633 54.046 55.803 -0.206 0.000 0.763 31 Q CB 4.467 33.029 28.738 -0.294 0.000 1.506 31 Q HN 1.013 8.652 8.270 -0.876 0.106 0.459 32 T N -1.578 113.027 114.554 0.086 0.000 2.875 32 T HA 1.012 5.480 4.350 -0.181 -0.226 0.284 32 T C -0.614 174.294 174.700 0.346 0.000 0.995 32 T CA -1.768 60.319 62.100 -0.021 0.000 1.060 32 T CB 1.332 70.021 68.868 -0.298 0.000 0.967 32 T HN 0.099 8.384 8.240 0.076 0.000 0.476 33 F N 0.578 120.603 119.950 0.125 0.000 2.643 33 F HA 0.361 4.921 4.527 0.054 0.000 0.314 33 F C -2.566 173.249 175.800 0.024 0.000 1.096 33 F CA -2.473 55.566 58.000 0.065 0.000 0.953 33 F CB 2.392 41.363 39.000 -0.048 0.000 1.345 33 F HN 0.797 8.974 8.300 -0.028 0.106 0.468 34 V N 0.929 120.816 119.914 -0.045 0.000 2.470 34 V HA 0.014 4.152 4.120 -0.205 -0.142 0.276 34 V C -1.076 174.930 176.094 -0.148 0.000 1.040 34 V CA 1.010 63.226 62.300 -0.140 0.000 1.008 34 V CB -0.506 31.307 31.823 -0.017 0.000 0.990 34 V HN 0.423 8.711 8.190 0.164 0.000 0.477 35 Y N 8.502 128.539 120.300 -0.437 0.000 2.387 35 Y HA 0.256 4.797 4.550 -0.015 0.000 0.330 35 Y C -0.791 175.049 175.900 -0.099 0.000 1.133 35 Y CA -2.126 55.826 58.100 -0.247 0.000 1.152 35 Y CB 3.147 41.386 38.460 -0.367 0.000 1.215 35 Y HN 0.557 8.709 8.280 -0.212 0.000 0.466 36 G N 2.242 110.761 108.800 -0.468 0.000 2.985 36 G HA2 -0.166 3.596 3.960 -0.330 0.000 0.209 36 G HA3 -0.166 3.696 3.960 -0.316 -0.091 0.209 36 G C -1.291 173.136 174.900 -0.788 0.000 1.165 36 G CA -0.798 44.009 45.100 -0.489 0.000 0.776 36 G HN 0.689 8.943 8.290 -0.059 0.000 0.541 37 A N -3.975 117.768 122.820 -1.794 0.000 3.153 37 A HA -0.303 3.375 4.320 -1.070 0.000 0.265 37 A C -0.934 176.379 177.584 -0.451 0.000 1.212 37 A CA 1.501 52.901 52.037 -1.061 0.000 1.018 37 A CB -2.235 16.504 19.000 -0.435 0.000 1.130 37 A HN 0.138 6.123 8.150 -3.487 0.073 0.873 38 c N -6.573 111.816 118.600 -0.351 0.000 3.239 38 c HA 0.207 4.815 4.570 0.064 0.000 0.317 38 c C -0.509 173.685 174.090 0.173 0.000 1.310 38 c CA -1.824 54.506 56.329 0.002 0.000 1.371 38 c CB 2.944 45.430 42.510 -0.040 0.000 1.714 38 c HN -0.597 7.207 8.230 -0.583 0.077 0.473 39 R N -2.095 118.510 120.500 0.175 0.000 3.416 39 R HA -0.427 3.983 4.340 0.116 0.000 0.263 39 R C -0.956 175.517 176.300 0.290 0.000 1.053 39 R CA 0.697 56.916 56.100 0.198 0.000 0.705 39 R CB -1.854 28.591 30.300 0.243 0.000 1.124 39 R HN 0.588 8.932 8.270 0.123 0.000 0.444 40 A N -3.776 119.235 122.820 0.317 0.000 2.425 40 A HA -0.070 4.531 4.320 0.468 0.000 0.242 40 A C -0.176 177.423 177.584 0.025 0.000 1.077 40 A CA 0.677 52.874 52.037 0.266 0.000 0.781 40 A CB 1.151 20.226 19.000 0.124 0.000 1.020 40 A HN -0.195 8.124 8.150 0.296 0.009 0.494 41 K N 1.117 121.481 120.400 -0.060 0.000 2.296 41 K HA 0.282 4.494 4.320 -0.181 0.000 0.243 41 K C 0.238 176.670 176.600 -0.281 0.000 1.082 41 K CA -1.261 54.918 56.287 -0.181 0.000 0.929 41 K CB 1.508 33.884 32.500 -0.207 0.000 1.353 41 K HN 0.005 8.250 8.250 -0.008 0.000 0.536 42 R N -2.238 118.046 120.500 -0.360 0.000 2.236 42 R HA -0.161 3.808 4.340 -0.619 0.000 0.208 42 R C 0.637 176.648 176.300 -0.482 0.000 1.036 42 R CA 1.620 57.340 56.100 -0.634 0.000 1.001 42 R CB -0.044 29.470 30.300 -1.311 0.000 0.896 42 R HN 0.194 8.287 8.270 -0.295 0.000 0.464 43 N N -0.968 117.603 118.700 -0.215 0.000 3.052 43 N HA -0.086 4.712 4.740 0.096 0.000 0.302 43 N C -1.753 173.550 175.510 -0.344 0.000 1.332 43 N CA -0.238 52.745 53.050 -0.112 0.000 1.129 43 N CB -0.810 37.703 38.487 0.043 0.000 1.436 43 N HN -0.087 8.147 8.380 -0.169 0.045 0.536 44 N N 0.171 118.460 118.700 -0.686 0.000 2.839 44 N HA 0.086 5.163 4.740 0.388 -0.104 0.230 44 N C -1.899 173.382 175.510 -0.381 0.000 1.388 44 N CA -0.160 52.769 53.050 -0.202 0.000 0.747 44 N CB 0.416 38.803 38.487 -0.167 0.000 1.411 44 N HN -0.728 6.822 8.380 -1.248 0.081 0.556 45 F N 1.907 122.039 119.950 0.304 0.000 2.385 45 F HA 0.119 4.721 4.527 0.124 0.000 0.336 45 F C 0.775 176.721 175.800 0.244 0.000 1.100 45 F CA -1.164 56.963 58.000 0.212 0.000 1.116 45 F CB 1.180 40.311 39.000 0.218 0.000 1.166 45 F HN 0.940 9.301 8.300 0.292 0.114 0.511 46 K N 2.314 122.890 120.400 0.293 0.000 2.211 46 K HA -0.337 4.117 4.320 0.223 0.000 0.203 46 K C -1.051 175.730 176.600 0.303 0.000 1.050 46 K CA 2.676 59.110 56.287 0.245 0.000 0.945 46 K CB 0.444 33.029 32.500 0.141 0.000 0.732 46 K HN 0.458 8.856 8.250 0.246 0.000 0.451 47 S N -6.661 109.113 115.700 0.122 0.000 2.588 47 S HA 0.072 4.143 4.470 -0.664 0.000 0.275 47 S C -0.656 173.555 174.600 -0.648 0.000 1.130 47 S CA -1.603 56.369 58.200 -0.379 0.000 0.855 47 S CB 3.209 66.300 63.200 -0.181 0.000 1.116 47 S HN -0.886 7.507 8.310 0.182 0.026 0.472 48 A N 1.768 123.867 122.820 -1.202 0.000 2.019 48 A HA -0.220 3.867 4.320 -0.387 0.000 0.219 48 A C 2.040 179.443 177.584 -0.302 0.000 1.164 48 A CA 2.933 54.605 52.037 -0.609 0.000 0.644 48 A CB -0.610 18.099 19.000 -0.485 0.000 0.805 48 A HN 0.742 7.949 8.150 -1.572 0.000 0.449 49 E N -1.806 118.235 120.200 -0.265 0.000 2.152 49 E HA -0.261 4.001 4.350 -0.148 0.000 0.192 49 E C 2.209 178.720 176.600 -0.148 0.000 0.983 49 E CA 3.214 59.516 56.400 -0.164 0.000 0.818 49 E CB -0.286 29.340 29.700 -0.124 0.000 0.758 49 E HN 0.359 8.495 8.360 -0.318 0.032 0.467 50 D N -0.339 119.986 120.400 -0.125 0.000 2.194 50 D HA -0.114 4.499 4.640 -0.045 0.000 0.204 50 D C 1.164 177.283 176.300 -0.302 0.000 0.964 50 D CA 2.431 56.393 54.000 -0.063 0.000 0.846 50 D CB 0.013 40.876 40.800 0.106 0.000 0.962 50 D HN -0.592 7.574 8.370 -0.133 0.124 0.490 51 c N -0.816 117.466 118.600 -0.529 0.000 2.466 51 c HA -0.271 2.382 4.570 -3.194 0.000 0.278 51 c C 1.370 175.060 174.090 -0.668 0.000 1.288 51 c CA 2.390 57.919 56.329 -1.334 0.000 1.722 51 c CB -1.321 40.800 42.510 -0.649 0.000 2.017 51 c HN -0.544 7.410 8.230 -0.279 0.109 0.488 52 M N 0.620 120.015 119.600 -0.343 0.000 2.156 52 M HA -0.292 4.116 4.480 -0.190 -0.042 0.264 52 M C 2.354 178.535 176.300 -0.197 0.000 1.067 52 M CA 3.657 58.830 55.300 -0.211 0.000 1.131 52 M CB 0.487 33.008 32.600 -0.133 0.000 1.368 52 M HN 0.147 8.261 8.290 -0.294 0.000 0.416 53 R N -1.302 119.093 120.500 -0.175 0.000 2.293 53 R HA -0.195 4.087 4.340 -0.097 0.000 0.219 53 R C 0.499 176.733 176.300 -0.110 0.000 1.091 53 R CA 2.797 58.827 56.100 -0.117 0.000 1.004 53 R CB -0.167 30.082 30.300 -0.085 0.000 0.865 53 R HN 0.003 8.047 8.270 -0.187 0.115 0.469 54 T N -1.339 113.115 114.554 -0.168 0.000 2.980 54 T HA -0.007 4.342 4.350 -0.002 0.000 0.239 54 T C 0.310 174.932 174.700 -0.131 0.000 1.011 54 T CA 3.991 66.046 62.100 -0.075 0.000 1.171 54 T CB 1.056 69.912 68.868 -0.020 0.000 0.873 54 T HN -0.739 7.158 8.240 -0.272 0.180 0.431 55 c N -1.823 116.602 118.600 -0.291 0.000 3.065 55 c HA 0.359 4.707 4.570 -0.369 0.000 0.285 55 c C 0.208 174.031 174.090 -0.445 0.000 1.257 55 c CA -0.650 55.410 56.329 -0.449 0.000 1.691 55 c CB 0.637 42.710 42.510 -0.729 0.000 2.089 55 c HN -0.264 7.740 8.230 -0.377 0.000 0.630 56 G N -0.360 108.254 108.800 -0.309 0.000 2.391 56 G HA2 -0.171 3.696 3.960 -0.156 0.000 0.234 56 G HA3 -0.171 3.754 3.960 -0.137 -0.047 0.234 56 G C -0.366 174.444 174.900 -0.149 0.000 1.284 56 G CA 1.224 46.213 45.100 -0.186 0.000 0.873 56 G HN -0.367 7.639 8.290 -0.291 0.110 0.549 57 G N 2.591 111.331 108.800 -0.101 0.000 2.812 57 G HA2 -0.141 3.784 3.960 -0.058 0.000 0.232 57 G HA3 -0.141 3.764 3.960 -0.093 0.000 0.232 57 G C -2.163 172.706 174.900 -0.052 0.000 2.283 57 G CA -0.415 44.639 45.100 -0.077 0.000 0.929 57 G HN 0.332 8.581 8.290 -0.069 0.000 0.471 58 A N 0.000 122.807 122.820 -0.022 0.000 2.254 58 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 58 A CA 0.000 52.037 52.037 0.001 0.000 0.836 58 A CB 0.000 19.024 19.000 0.041 0.000 0.831 58 A HN 0.000 8.140 8.150 -0.017 0.000 0.486