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 2dal_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGSA ASSALKGLIQ QFTTITGASE SVGKHMLEAC NNNLEMAVTM DATA SEQUENCE FLDGGGSGPS SG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -0.076 115.624 115.700 0.000 0.000 3.349 2 S HA -0.118 4.352 4.470 0.000 0.000 0.437 2 S C -1.428 173.172 174.600 0.000 0.000 0.771 2 S CA 0.563 58.763 58.200 0.000 0.000 1.354 2 S CB 0.205 63.406 63.200 0.000 0.000 1.126 2 S HN -0.176 8.134 8.310 0.000 0.000 0.687 3 S N 1.923 117.623 115.700 0.000 0.000 2.652 3 S HA 0.115 4.585 4.470 -0.000 0.000 0.273 3 S C -0.286 174.313 174.600 -0.000 0.000 1.172 3 S CA -0.679 57.521 58.200 -0.000 0.000 1.009 3 S CB 1.660 64.860 63.200 -0.000 0.000 1.094 3 S HN -0.282 8.028 8.310 0.000 0.000 0.471 4 G N 2.712 111.512 108.800 -0.000 0.000 2.594 4 G HA2 0.052 4.011 3.960 -0.000 0.000 0.243 4 G HA3 0.052 4.011 3.960 -0.001 0.000 0.243 4 G C -0.365 174.535 174.900 -0.001 0.000 1.229 4 G CA -0.216 44.884 45.100 -0.001 0.000 0.843 4 G HN 0.190 8.480 8.290 -0.000 0.000 0.578 5 S N -0.369 115.330 115.700 -0.001 0.000 3.624 5 S HA -0.018 4.451 4.470 -0.001 0.000 0.244 5 S C -0.149 174.450 174.600 -0.001 0.000 1.115 5 S CA -0.024 58.176 58.200 -0.001 0.000 0.820 5 S CB 1.403 64.602 63.200 -0.001 0.000 0.964 5 S HN 0.074 8.383 8.310 -0.001 0.000 0.508 6 S N 1.806 117.505 115.700 -0.002 0.000 3.215 6 S HA -0.076 4.393 4.470 -0.002 0.000 0.857 6 S C 0.593 175.192 174.600 -0.002 0.000 1.076 6 S CA 0.918 59.116 58.200 -0.002 0.000 1.173 6 S CB 0.263 63.462 63.200 -0.003 0.000 0.827 6 S HN -0.094 8.216 8.310 -0.001 0.000 0.258 7 G N 3.912 112.711 108.800 -0.003 0.000 2.593 7 G HA2 0.046 4.004 3.960 -0.002 0.000 0.212 7 G HA3 0.046 4.004 3.960 -0.002 0.000 0.212 7 G C -0.282 174.616 174.900 -0.003 0.000 1.934 7 G CA 0.025 45.123 45.100 -0.003 0.000 0.861 7 G HN 0.164 8.452 8.290 -0.003 0.000 0.629 8 G N -0.489 108.308 108.800 -0.004 0.000 2.432 8 G HA2 0.088 4.046 3.960 -0.004 0.000 0.257 8 G HA3 0.088 4.045 3.960 -0.005 0.000 0.257 8 G C -0.546 174.351 174.900 -0.005 0.000 1.238 8 G CA -0.424 44.673 45.100 -0.005 0.000 0.838 8 G HN -0.120 8.168 8.290 -0.004 0.000 0.547 9 S N 1.435 117.132 115.700 -0.005 0.000 2.426 9 S HA 0.050 4.517 4.470 -0.006 0.000 0.236 9 S C -0.972 173.624 174.600 -0.007 0.000 1.368 9 S CA -0.195 58.001 58.200 -0.006 0.000 1.154 9 S CB -0.233 62.964 63.200 -0.005 0.000 1.037 9 S HN 0.259 8.566 8.310 -0.005 0.000 0.481 10 A N 4.647 127.462 122.820 -0.008 0.000 2.667 10 A HA 0.022 4.337 4.320 -0.009 0.000 0.291 10 A C -1.505 176.072 177.584 -0.012 0.000 1.123 10 A CA 0.532 52.563 52.037 -0.009 0.000 0.832 10 A CB 0.334 19.328 19.000 -0.010 0.000 1.396 10 A HN 0.096 8.241 8.150 -0.009 0.000 0.401 11 A N 2.550 125.363 122.820 -0.011 0.000 1.758 11 A HA -0.153 4.160 4.320 -0.012 0.000 0.226 11 A C -1.414 176.161 177.584 -0.015 0.000 1.327 11 A CA 0.474 52.502 52.037 -0.014 0.000 0.681 11 A CB -0.249 18.741 19.000 -0.017 0.000 1.173 11 A HN 0.144 8.288 8.150 -0.010 0.000 0.234 12 S N 1.473 117.165 115.700 -0.012 0.000 3.624 12 S HA 0.025 4.486 4.470 -0.015 0.000 0.244 12 S C 1.184 175.778 174.600 -0.011 0.000 1.115 12 S CA 0.064 58.256 58.200 -0.012 0.000 0.820 12 S CB 0.853 64.048 63.200 -0.010 0.000 0.964 12 S HN 0.059 8.363 8.310 -0.010 0.000 0.508 13 S N 3.714 119.409 115.700 -0.008 0.000 2.359 13 S HA -0.279 4.188 4.470 -0.005 0.000 0.222 13 S C 1.633 176.229 174.600 -0.006 0.000 1.038 13 S CA 2.958 61.155 58.200 -0.006 0.000 1.051 13 S CB -0.123 63.075 63.200 -0.004 0.000 0.944 13 S HN 0.200 8.506 8.310 -0.007 0.000 0.433 14 A N 0.833 123.649 122.820 -0.007 0.000 1.873 14 A HA -0.173 4.144 4.320 -0.004 0.000 0.218 14 A C 1.850 179.428 177.584 -0.010 0.000 1.193 14 A CA 2.765 54.797 52.037 -0.007 0.000 0.629 14 A CB -1.042 17.953 19.000 -0.008 0.000 0.826 14 A HN 0.088 8.234 8.150 -0.008 0.000 0.447 15 L N -0.765 120.448 121.223 -0.016 0.000 1.991 15 L HA -0.366 3.956 4.340 -0.029 0.000 0.221 15 L C 1.856 178.713 176.870 -0.020 0.000 1.079 15 L CA 1.855 56.681 54.840 -0.025 0.000 0.778 15 L CB -0.922 41.119 42.059 -0.030 0.000 0.893 15 L HN -0.365 7.855 8.230 -0.016 0.000 0.437 16 K N -1.465 118.926 120.400 -0.014 0.000 2.034 16 K HA -0.495 3.820 4.320 -0.009 0.000 0.214 16 K C 2.034 178.634 176.600 0.001 0.000 1.051 16 K CA 3.847 60.130 56.287 -0.007 0.000 0.931 16 K CB -0.424 32.073 32.500 -0.004 0.000 0.715 16 K HN 0.435 8.569 8.250 -0.013 0.107 0.446 17 G N -1.600 107.201 108.800 0.002 0.000 2.681 17 G HA2 -0.428 3.537 3.960 0.009 0.000 0.220 17 G HA3 -0.428 3.564 3.960 0.006 -0.028 0.220 17 G C 1.532 176.441 174.900 0.016 0.000 1.210 17 G CA 2.299 47.403 45.100 0.008 0.000 0.783 17 G HN -0.241 7.986 8.290 -0.001 0.063 0.609 18 L N 1.542 122.772 121.223 0.012 0.000 1.989 18 L HA -0.445 3.917 4.340 0.037 0.000 0.211 18 L C 2.193 179.091 176.870 0.047 0.000 1.071 18 L CA 2.908 57.763 54.840 0.025 0.000 0.749 18 L CB -0.212 41.849 42.059 0.003 0.000 0.890 18 L HN -0.733 7.498 8.230 0.002 0.000 0.431 19 I N -0.950 119.629 120.570 0.015 0.000 2.145 19 I HA -0.705 3.469 4.170 0.006 0.000 0.244 19 I C 2.060 178.230 176.117 0.087 0.000 1.075 19 I CA 4.281 65.597 61.300 0.027 0.000 1.332 19 I CB -0.731 37.262 38.000 -0.012 0.000 1.033 19 I HN 0.343 8.500 8.210 -0.008 0.047 0.410 20 Q N -1.074 118.757 119.800 0.051 0.000 2.061 20 Q HA -0.389 3.976 4.340 0.040 0.000 0.204 20 Q C 2.816 178.847 176.000 0.052 0.000 0.984 20 Q CA 3.749 59.577 55.803 0.043 0.000 0.846 20 Q CB -0.201 28.552 28.738 0.024 0.000 0.902 20 Q HN 0.570 8.678 8.270 0.032 0.181 0.421 21 Q N -1.962 117.874 119.800 0.061 0.000 2.124 21 Q HA -0.283 4.075 4.340 0.030 0.000 0.202 21 Q C 2.536 178.579 176.000 0.072 0.000 0.977 21 Q CA 2.833 58.670 55.803 0.056 0.000 0.850 21 Q CB -0.458 28.315 28.738 0.059 0.000 0.901 21 Q HN -0.683 7.537 8.270 0.058 0.085 0.429 22 F N 2.084 122.005 119.950 -0.048 0.000 2.098 22 F HA -0.224 4.265 4.527 -0.063 0.000 0.294 22 F C 1.745 177.481 175.800 -0.108 0.000 1.107 22 F CA 3.607 61.558 58.000 -0.081 0.000 1.234 22 F CB 0.603 39.540 39.000 -0.105 0.000 1.002 22 F HN 0.446 8.778 8.300 0.240 0.112 0.472 23 T N -1.440 113.181 114.554 0.112 0.000 2.977 23 T HA -0.370 4.135 4.350 -0.057 -0.189 0.271 23 T C 1.534 176.195 174.700 -0.066 0.000 1.105 23 T CA 3.316 65.418 62.100 0.003 0.000 1.116 23 T CB -0.315 68.589 68.868 0.059 0.000 0.878 23 T HN 0.771 9.024 8.240 0.217 0.118 0.509 24 T N 2.799 117.322 114.554 -0.053 0.000 2.925 24 T HA -0.112 4.213 4.350 -0.041 0.000 0.245 24 T C 0.943 175.595 174.700 -0.079 0.000 1.025 24 T CA 2.914 64.985 62.100 -0.048 0.000 1.149 24 T CB 0.155 69.012 68.868 -0.018 0.000 0.866 24 T HN -0.365 7.707 8.240 -0.023 0.154 0.437 25 I N 0.072 120.581 120.570 -0.102 0.000 2.090 25 I HA -0.392 3.739 4.170 -0.065 0.000 0.236 25 I C 1.621 177.644 176.117 -0.157 0.000 1.064 25 I CA 3.163 64.398 61.300 -0.109 0.000 1.324 25 I CB 0.327 38.272 38.000 -0.092 0.000 1.044 25 I HN 0.281 8.313 8.210 -0.087 0.126 0.399 26 T N -3.167 111.189 114.554 -0.329 0.000 2.668 26 T HA -0.239 4.038 4.350 -0.122 0.000 0.262 26 T C 1.232 175.826 174.700 -0.176 0.000 1.045 26 T CA 1.977 63.888 62.100 -0.316 0.000 1.152 26 T CB 0.995 69.332 68.868 -0.885 0.000 0.864 26 T HN 0.008 7.947 8.240 -0.501 0.000 0.419 27 G N 0.127 108.786 108.800 -0.236 0.000 2.164 27 G HA2 -0.194 3.891 3.960 -0.085 0.000 0.154 27 G HA3 -0.194 3.733 3.960 -0.054 0.000 0.154 27 G C -0.629 174.217 174.900 -0.090 0.000 1.014 27 G CA -0.480 44.556 45.100 -0.107 0.000 0.683 27 G HN -0.605 7.404 8.290 -0.356 0.068 0.500 28 A N -0.274 122.431 122.820 -0.192 0.000 2.249 28 A HA 0.228 4.532 4.320 -0.026 0.000 0.281 28 A C -1.013 176.566 177.584 -0.008 0.000 1.127 28 A CA -0.871 51.106 52.037 -0.100 0.000 0.833 28 A CB 1.245 20.106 19.000 -0.232 0.000 1.140 28 A HN -0.289 7.626 8.150 -0.392 0.000 0.502 29 S N -1.597 114.117 115.700 0.023 0.000 2.645 29 S HA -0.005 4.477 4.470 0.021 0.000 0.266 29 S C 1.303 175.928 174.600 0.042 0.000 1.258 29 S CA -0.144 58.073 58.200 0.028 0.000 0.990 29 S CB 0.868 64.081 63.200 0.020 0.000 0.967 29 S HN 0.097 8.424 8.310 0.027 0.000 0.556 30 E N 2.438 122.653 120.200 0.026 0.000 2.017 30 E HA -0.404 3.963 4.350 0.028 0.000 0.193 30 E C 1.955 178.553 176.600 -0.005 0.000 0.997 30 E CA 4.329 60.738 56.400 0.015 0.000 0.804 30 E CB -0.301 29.404 29.700 0.008 0.000 0.757 30 E HN 0.624 8.995 8.360 0.019 0.000 0.448 31 S N -1.665 114.035 115.700 -0.000 0.000 2.389 31 S HA -0.345 4.124 4.470 -0.003 0.000 0.231 31 S C 1.822 176.421 174.600 -0.002 0.000 1.052 31 S CA 3.429 61.628 58.200 -0.001 0.000 1.053 31 S CB -0.443 62.758 63.200 0.001 0.000 0.886 31 S HN 0.303 8.615 8.310 0.004 0.000 0.456 32 V N 1.886 121.799 119.914 -0.002 0.000 2.270 32 V HA -0.289 3.838 4.120 0.011 0.000 0.245 32 V C 1.931 177.949 176.094 -0.127 0.000 1.043 32 V CA 3.304 65.602 62.300 -0.003 0.000 1.014 32 V CB -0.562 31.284 31.823 0.040 0.000 0.645 32 V HN -0.446 7.661 8.190 0.009 0.088 0.447 33 G N -1.826 106.868 108.800 -0.176 0.000 2.479 33 G HA2 -0.385 2.640 3.960 -1.558 0.000 0.220 33 G HA3 -0.385 3.426 3.960 -0.248 0.000 0.220 33 G C 1.248 175.906 174.900 -0.404 0.000 1.115 33 G CA 2.206 46.974 45.100 -0.554 0.000 0.757 33 G HN 0.299 8.523 8.290 -0.018 0.055 0.560 34 K N 1.216 121.510 120.400 -0.178 0.000 2.167 34 K HA -0.217 4.019 4.320 -0.139 0.000 0.203 34 K C 1.613 178.154 176.600 -0.099 0.000 1.052 34 K CA 2.437 58.654 56.287 -0.116 0.000 0.956 34 K CB 0.115 32.584 32.500 -0.051 0.000 0.735 34 K HN 0.430 8.378 8.250 -0.108 0.237 0.451 35 H N 0.890 119.865 119.070 -0.159 0.000 2.403 35 H HA -0.045 4.681 4.556 -0.086 -0.223 0.298 35 H C 2.516 177.755 175.328 -0.147 0.000 1.059 35 H CA 3.134 59.114 56.048 -0.114 0.000 1.363 35 H CB 0.409 30.132 29.762 -0.065 0.000 1.410 35 H HN -0.288 7.889 8.280 0.027 0.119 0.528 36 M N -2.619 116.872 119.600 -0.181 0.000 2.156 36 M HA -0.287 4.133 4.480 -0.100 0.000 0.264 36 M C 2.011 178.133 176.300 -0.297 0.000 1.067 36 M CA 2.685 57.825 55.300 -0.268 0.000 1.131 36 M CB -0.015 32.222 32.600 -0.605 0.000 1.368 36 M HN 0.295 8.339 8.290 -0.235 0.105 0.416 37 L N -3.105 117.907 121.223 -0.351 0.000 2.395 37 L HA -0.203 4.020 4.340 -0.195 0.000 0.218 37 L C 1.783 178.553 176.870 -0.167 0.000 1.130 37 L CA 2.093 56.793 54.840 -0.233 0.000 0.826 37 L CB -0.443 41.483 42.059 -0.222 0.000 0.941 37 L HN 0.011 7.879 8.230 -0.418 0.112 0.451 38 E N -1.075 119.010 120.200 -0.193 0.000 2.285 38 E HA -0.150 4.125 4.350 -0.126 0.000 0.194 38 E C 0.804 177.299 176.600 -0.175 0.000 0.997 38 E CA 2.139 58.436 56.400 -0.171 0.000 0.845 38 E CB 0.099 29.687 29.700 -0.186 0.000 0.782 38 E HN -0.359 7.716 8.360 -0.227 0.149 0.491 39 A N -2.701 119.998 122.820 -0.201 0.000 2.465 39 A HA 0.136 4.374 4.320 -0.137 0.000 0.255 39 A C -0.141 177.389 177.584 -0.089 0.000 1.274 39 A CA 0.548 52.492 52.037 -0.154 0.000 0.920 39 A CB 0.121 19.009 19.000 -0.187 0.000 1.033 39 A HN -0.517 7.348 8.150 -0.225 0.149 0.516 40 C N -1.827 117.421 119.300 -0.087 0.000 3.101 40 C HA 0.164 4.603 4.460 -0.034 0.000 0.253 40 C C -0.967 173.996 174.990 -0.046 0.000 1.754 40 C CA -0.754 58.234 59.018 -0.051 0.000 1.756 40 C CB 0.874 28.591 27.740 -0.039 0.000 3.227 40 C HN -0.660 7.306 8.230 -0.110 0.198 0.483 41 N N 0.066 118.734 118.700 -0.054 0.000 2.710 41 N HA -0.309 4.402 4.740 -0.048 0.000 0.249 41 N C -0.907 174.578 175.510 -0.042 0.000 1.059 41 N CA 1.616 54.639 53.050 -0.044 0.000 0.720 41 N CB -1.205 37.265 38.487 -0.029 0.000 0.983 41 N HN 0.166 8.453 8.380 -0.064 0.054 0.544 42 N N -7.607 111.058 118.700 -0.058 0.000 2.771 42 N HA -0.479 4.289 4.740 -0.076 -0.073 0.249 42 N C -1.937 173.553 175.510 -0.035 0.000 1.069 42 N CA 1.571 54.588 53.050 -0.054 0.000 0.688 42 N CB -1.950 36.513 38.487 -0.041 0.000 0.928 42 N HN 0.781 9.003 8.380 -0.076 0.113 0.551 43 N N -1.651 117.030 118.700 -0.033 0.000 2.573 43 N HA 0.160 4.900 4.740 -0.000 0.000 0.262 43 N C -0.167 175.352 175.510 0.015 0.000 1.029 43 N CA -1.872 51.175 53.050 -0.005 0.000 0.882 43 N CB 1.550 40.038 38.487 0.001 0.000 1.204 43 N HN -0.706 7.581 8.380 -0.048 0.064 0.519 44 L N 7.105 128.351 121.223 0.038 0.000 1.970 44 L HA -0.354 4.058 4.340 0.120 0.000 0.212 44 L C 0.898 177.844 176.870 0.127 0.000 1.071 44 L CA 3.934 58.835 54.840 0.103 0.000 0.751 44 L CB 0.021 42.145 42.059 0.108 0.000 0.889 44 L HN 0.700 8.947 8.230 0.029 0.000 0.432 45 E N -2.033 118.217 120.200 0.084 0.000 2.136 45 E HA -0.474 3.924 4.350 0.081 0.000 0.208 45 E C 2.349 179.002 176.600 0.088 0.000 1.035 45 E CA 3.370 59.816 56.400 0.076 0.000 0.838 45 E CB -0.534 29.195 29.700 0.048 0.000 0.748 45 E HN -0.122 8.288 8.360 0.062 -0.012 0.459 46 M N -1.316 118.328 119.600 0.073 0.000 2.098 46 M HA -0.265 4.255 4.480 0.067 0.000 0.262 46 M C 2.166 178.534 176.300 0.113 0.000 1.072 46 M CA 2.528 57.871 55.300 0.070 0.000 1.133 46 M CB -0.276 32.346 32.600 0.037 0.000 1.344 46 M HN -0.283 8.315 8.290 0.055 -0.275 0.414 47 A N 1.110 123.997 122.820 0.110 0.000 1.892 47 A HA -0.279 4.101 4.320 0.100 0.000 0.218 47 A C 2.292 180.141 177.584 0.441 0.000 1.188 47 A CA 3.239 55.369 52.037 0.154 0.000 0.631 47 A CB -0.809 18.151 19.000 -0.066 0.000 0.822 47 A HN 0.761 8.835 8.150 0.069 0.118 0.447 48 V N -1.384 118.787 119.914 0.429 0.000 2.237 48 V HA -0.584 3.803 4.120 0.445 0.000 0.245 48 V C 2.331 178.584 176.094 0.264 0.000 1.046 48 V CA 5.366 67.880 62.300 0.357 0.000 1.007 48 V CB -0.622 31.313 31.823 0.186 0.000 0.638 48 V HN 1.112 9.367 8.190 0.324 0.130 0.445 49 T N 1.835 116.493 114.554 0.173 0.000 2.778 49 T HA -0.362 4.045 4.350 0.094 0.000 0.269 49 T C 2.467 177.241 174.700 0.124 0.000 1.050 49 T CA 4.554 66.724 62.100 0.116 0.000 1.137 49 T CB -0.429 68.488 68.868 0.081 0.000 0.860 49 T HN 0.057 8.281 8.240 0.154 0.108 0.468 50 M N 1.390 121.092 119.600 0.169 0.000 2.081 50 M HA -0.351 4.190 4.480 0.102 0.000 0.261 50 M C 1.470 177.892 176.300 0.203 0.000 1.075 50 M CA 3.843 59.238 55.300 0.158 0.000 1.133 50 M CB -0.293 32.398 32.600 0.153 0.000 1.330 50 M HN 0.666 8.847 8.290 0.195 0.227 0.414 51 F N 1.128 121.183 119.950 0.175 0.000 2.134 51 F HA -0.311 4.316 4.527 0.167 0.000 0.299 51 F C 0.477 176.332 175.800 0.093 0.000 1.097 51 F CA 3.353 61.467 58.000 0.190 0.000 1.264 51 F CB 0.115 39.349 39.000 0.391 0.000 1.001 51 F HN 0.366 8.859 8.300 0.532 0.126 0.479 52 L N -3.078 118.201 121.223 0.092 0.000 1.955 52 L HA -0.450 3.781 4.340 -0.182 0.000 0.213 52 L C 1.735 178.535 176.870 -0.117 0.000 1.072 52 L CA 2.334 57.139 54.840 -0.060 0.000 0.755 52 L CB 0.012 42.100 42.059 0.050 0.000 0.888 52 L HN 0.271 8.552 8.230 0.295 0.126 0.432 53 D N -2.382 117.997 120.400 -0.035 0.000 2.116 53 D HA -0.176 4.441 4.640 -0.038 0.000 0.193 53 D C 1.902 178.160 176.300 -0.071 0.000 0.998 53 D CA 1.871 55.850 54.000 -0.036 0.000 0.836 53 D CB 0.331 41.131 40.800 -0.000 0.000 0.951 53 D HN -0.655 7.726 8.370 0.019 0.000 0.449 54 G N -1.735 107.019 108.800 -0.077 0.000 3.101 54 G HA2 -0.007 3.914 3.960 -0.065 0.000 0.272 54 G HA3 -0.007 3.928 3.960 -0.041 0.000 0.272 54 G C -1.349 173.420 174.900 -0.218 0.000 0.801 54 G CA -0.306 44.739 45.100 -0.091 0.000 1.978 54 G HN -0.016 8.140 8.290 -0.040 0.110 0.591 55 G N 1.703 110.374 108.800 -0.216 0.000 2.607 55 G HA2 -0.223 3.632 3.960 -0.175 0.000 0.613 55 G HA3 -0.223 3.522 3.960 -0.358 0.000 0.613 55 G C -0.811 173.900 174.900 -0.314 0.000 1.099 55 G CA -0.371 44.565 45.100 -0.274 0.000 1.280 55 G HN -0.546 7.617 8.290 -0.150 0.037 0.573 56 G N 0.397 109.090 108.800 -0.179 0.000 3.205 56 G HA2 0.177 4.038 3.960 -0.164 0.000 0.343 56 G HA3 0.177 4.075 3.960 -0.103 0.000 0.343 56 G C -0.900 173.947 174.900 -0.087 0.000 1.305 56 G CA -0.143 44.876 45.100 -0.134 0.000 1.120 56 G HN 0.110 8.321 8.290 -0.132 0.000 0.472 57 S N 4.472 120.122 115.700 -0.082 0.000 2.481 57 S HA 0.153 4.601 4.470 -0.038 0.000 0.262 57 S C 0.027 174.611 174.600 -0.028 0.000 1.061 57 S CA 0.619 58.791 58.200 -0.047 0.000 1.039 57 S CB 1.013 64.187 63.200 -0.043 0.000 1.170 57 S HN -0.024 8.224 8.310 -0.104 0.000 0.437 58 G N 4.724 113.514 108.800 -0.015 0.000 2.508 58 G HA2 0.362 4.327 3.960 0.009 0.000 0.278 58 G HA3 0.362 4.321 3.960 -0.001 0.000 0.278 58 G C -0.509 174.392 174.900 0.001 0.000 1.389 58 G CA -0.886 44.213 45.100 -0.001 0.000 1.050 58 G HN 0.109 8.389 8.290 -0.017 0.000 0.522 59 P HA -0.023 4.400 4.420 0.005 0.000 0.217 59 P C -0.358 176.943 177.300 0.000 0.000 1.154 59 P CA 0.409 63.511 63.100 0.004 0.000 0.841 59 P CB 0.714 32.418 31.700 0.006 0.000 0.790 60 S N -1.536 114.164 115.700 -0.001 0.000 2.357 60 S HA 0.130 4.598 4.470 -0.003 0.000 0.209 60 S C -1.789 172.809 174.600 -0.003 0.000 0.981 60 S CA 0.256 58.455 58.200 -0.002 0.000 1.106 60 S CB -0.071 63.129 63.200 -0.001 0.000 1.266 60 S HN -0.295 8.015 8.310 -0.001 0.000 0.410 61 S N 3.221 118.918 115.700 -0.005 0.000 2.541 61 S HA 0.414 4.881 4.470 -0.005 0.000 0.271 61 S C -0.581 174.015 174.600 -0.007 0.000 1.133 61 S CA -0.194 58.003 58.200 -0.006 0.000 0.876 61 S CB 1.938 65.134 63.200 -0.006 0.000 1.105 61 S HN 0.114 8.420 8.310 -0.006 0.000 0.470 62 G N 0.000 108.796 108.800 -0.006 0.000 0.000 62 G HA2 0.000 nan 3.960 nan 0.000 0.000 62 G HA3 0.000 3.956 3.960 -0.007 0.000 0.000 62 G CA 0.000 45.096 45.100 -0.007 0.000 0.000 62 G HN 0.000 8.287 8.290 -0.005 0.000 0.000