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 1l1m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKPVTLYDVA EYAGVSYQTV SRVVNQASHV SAKTREKVEA AMAELNYIPN DATA SEQUENCE RCAQQLAGKQ SL 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 M HA 0.000 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 1.960 122.365 120.400 0.008 0.000 3.939 2 K HA -0.089 4.238 4.320 0.011 0.000 0.281 2 K C -2.054 174.558 176.600 0.021 0.000 0.981 2 K CA 0.023 56.317 56.287 0.012 0.000 0.833 2 K CB -1.561 30.944 32.500 0.008 0.000 1.501 2 K HN 0.072 8.326 8.250 0.006 0.000 0.445 3 P HA 0.054 4.500 4.420 0.044 0.000 0.277 3 P C -2.018 175.327 177.300 0.074 0.000 1.271 3 P CA -0.879 62.250 63.100 0.048 0.000 0.795 3 P CB 0.950 32.678 31.700 0.047 0.000 1.101 4 V N -0.256 119.738 119.914 0.133 0.000 2.540 4 V HA 0.140 4.323 4.120 0.106 0.000 0.302 4 V C -0.588 175.671 176.094 0.274 0.000 1.035 4 V CA -1.148 61.256 62.300 0.174 0.000 0.873 4 V CB 2.893 34.835 31.823 0.199 0.000 0.992 4 V HN -0.107 8.170 8.190 0.144 0.000 0.428 5 T N 1.377 116.028 114.554 0.163 0.000 2.847 5 T HA 0.405 5.195 4.350 0.300 -0.261 0.279 5 T C 1.248 175.939 174.700 -0.014 0.000 0.984 5 T CA -2.588 59.628 62.100 0.193 0.000 0.988 5 T CB 2.596 71.565 68.868 0.169 0.000 1.040 5 T HN -0.037 8.543 8.240 0.103 -0.278 0.528 6 L N -0.038 121.208 121.223 0.038 0.000 2.552 6 L HA -0.034 3.752 4.340 -0.924 0.000 0.227 6 L C 1.051 177.858 176.870 -0.105 0.000 1.146 6 L CA 2.240 56.918 54.840 -0.269 0.000 0.858 6 L CB -0.025 42.042 42.059 0.014 0.000 0.969 6 L HN 0.487 8.885 8.230 0.280 0.000 0.451 7 Y N -1.149 119.129 120.300 -0.036 0.000 2.286 7 Y HA -0.362 4.238 4.550 0.083 0.000 0.293 7 Y C 1.777 177.661 175.900 -0.026 0.000 1.124 7 Y CA 3.941 62.041 58.100 -0.000 0.000 1.178 7 Y CB -0.203 38.227 38.460 -0.050 0.000 1.010 7 Y HN -0.835 7.582 8.280 0.363 0.081 0.536 8 D N -0.341 120.116 120.400 0.096 0.000 2.117 8 D HA -0.279 4.410 4.640 0.082 0.000 0.197 8 D C 2.222 178.529 176.300 0.012 0.000 0.987 8 D CA 4.222 58.249 54.000 0.046 0.000 0.829 8 D CB -0.033 40.778 40.800 0.017 0.000 0.961 8 D HN -0.469 7.862 8.370 0.101 0.100 0.460 9 V N -0.372 119.477 119.914 -0.108 0.000 2.343 9 V HA -0.414 3.674 4.120 -0.053 0.000 0.247 9 V C 1.949 178.036 176.094 -0.011 0.000 1.051 9 V CA 4.179 66.411 62.300 -0.112 0.000 1.036 9 V CB -0.719 30.907 31.823 -0.328 0.000 0.654 9 V HN -0.709 7.359 8.190 -0.202 0.000 0.451 10 A N -0.376 122.423 122.820 -0.035 0.000 1.877 10 A HA -0.343 3.966 4.320 -0.019 0.000 0.216 10 A C 1.585 179.190 177.584 0.035 0.000 1.186 10 A CA 3.261 55.293 52.037 -0.008 0.000 0.620 10 A CB -0.722 18.265 19.000 -0.022 0.000 0.822 10 A HN -0.559 7.548 8.150 -0.072 0.000 0.443 11 E N -0.456 119.782 120.200 0.064 0.000 2.085 11 E HA -0.388 3.993 4.350 0.053 0.000 0.194 11 E C 2.219 178.869 176.600 0.083 0.000 0.994 11 E CA 2.804 59.249 56.400 0.074 0.000 0.801 11 E CB -0.036 29.720 29.700 0.093 0.000 0.743 11 E HN -0.247 8.151 8.360 0.065 0.000 0.453 12 Y N -0.492 119.804 120.300 -0.007 0.000 2.220 12 Y HA -0.322 4.228 4.550 -0.001 0.000 0.291 12 Y C 1.174 177.069 175.900 -0.008 0.000 1.129 12 Y CA 2.578 60.674 58.100 -0.006 0.000 1.161 12 Y CB 0.276 38.731 38.460 -0.008 0.000 0.997 12 Y HN -0.365 8.042 8.280 0.212 0.000 0.522 13 A N -4.162 118.709 122.820 0.084 0.000 2.067 13 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 13 A C 0.360 177.913 177.584 -0.052 0.000 1.158 13 A CA 0.991 53.034 52.037 0.011 0.000 0.661 13 A CB 0.536 19.560 19.000 0.040 0.000 0.801 13 A HN -0.282 7.957 8.150 0.149 0.000 0.452 14 G N -3.496 105.277 108.800 -0.045 0.000 2.132 14 G HA2 -0.231 3.705 3.960 -0.040 0.000 0.228 14 G HA3 -0.231 3.691 3.960 -0.064 0.000 0.228 14 G C -0.480 174.406 174.900 -0.023 0.000 1.000 14 G CA 0.009 45.082 45.100 -0.045 0.000 0.693 14 G HN -0.419 7.717 8.290 -0.019 0.143 0.515 15 V N -5.382 114.524 119.914 -0.013 0.000 3.158 15 V HA 0.434 4.546 4.120 -0.013 0.000 0.315 15 V C -1.527 174.563 176.094 -0.006 0.000 1.148 15 V CA -3.016 59.276 62.300 -0.014 0.000 1.042 15 V CB 3.081 34.891 31.823 -0.022 0.000 1.101 15 V HN -0.573 7.582 8.190 -0.008 0.030 0.448 16 S N -0.323 115.371 115.700 -0.011 0.000 2.585 16 S HA 0.112 4.606 4.470 0.040 0.000 0.273 16 S C 0.992 175.572 174.600 -0.033 0.000 1.339 16 S CA -0.249 57.954 58.200 0.005 0.000 1.028 16 S CB 0.732 63.932 63.200 -0.001 0.000 0.906 16 S HN -0.127 8.173 8.310 -0.018 0.000 0.528 17 Y N 3.044 123.236 120.300 -0.180 0.000 2.403 17 Y HA -0.297 4.082 4.550 -0.285 0.000 0.291 17 Y C 1.162 176.913 175.900 -0.248 0.000 1.143 17 Y CA 2.588 60.494 58.100 -0.324 0.000 1.257 17 Y CB -0.559 37.474 38.460 -0.711 0.000 0.984 17 Y HN 0.373 8.764 8.280 0.185 0.000 0.550 18 Q N -2.004 117.373 119.800 -0.705 0.000 2.230 18 Q HA -0.203 3.571 4.340 -0.944 0.000 0.202 18 Q C 2.131 177.934 176.000 -0.328 0.000 0.963 18 Q CA 3.115 58.530 55.803 -0.646 0.000 0.866 18 Q CB -0.630 27.879 28.738 -0.380 0.000 0.931 18 Q HN 0.344 8.367 8.270 -0.349 0.037 0.452 19 T N 1.727 116.153 114.554 -0.212 0.000 2.881 19 T HA -0.307 3.981 4.350 -0.103 0.000 0.270 19 T C 1.253 175.877 174.700 -0.126 0.000 1.068 19 T CA 4.703 66.728 62.100 -0.125 0.000 1.131 19 T CB -0.683 68.140 68.868 -0.075 0.000 0.871 19 T HN -0.275 7.692 8.240 -0.196 0.156 0.479 20 V N 1.093 120.908 119.914 -0.164 0.000 2.323 20 V HA -0.387 3.684 4.120 -0.082 0.000 0.244 20 V C 1.373 177.395 176.094 -0.121 0.000 1.041 20 V CA 4.277 66.502 62.300 -0.126 0.000 1.025 20 V CB -0.599 31.140 31.823 -0.140 0.000 0.656 20 V HN -0.850 7.074 8.190 -0.215 0.138 0.451 21 S N -0.699 114.882 115.700 -0.199 0.000 2.392 21 S HA -0.467 3.944 4.470 -0.099 0.000 0.232 21 S C 1.835 176.365 174.600 -0.117 0.000 1.041 21 S CA 3.659 61.763 58.200 -0.161 0.000 1.026 21 S CB -0.200 62.849 63.200 -0.252 0.000 0.845 21 S HN -0.607 7.516 8.310 -0.311 0.000 0.465 22 R N -0.011 120.412 120.500 -0.129 0.000 2.075 22 R HA -0.303 3.963 4.340 -0.122 0.000 0.230 22 R C 2.766 179.016 176.300 -0.083 0.000 1.140 22 R CA 2.424 58.457 56.100 -0.111 0.000 0.928 22 R CB -0.529 29.710 30.300 -0.103 0.000 0.834 22 R HN -0.386 7.687 8.270 -0.157 0.103 0.429 23 V N -0.446 119.431 119.914 -0.063 0.000 2.392 23 V HA -0.352 3.744 4.120 -0.038 0.000 0.249 23 V C 1.733 177.813 176.094 -0.023 0.000 1.059 23 V CA 3.505 65.783 62.300 -0.036 0.000 1.051 23 V CB -0.216 31.595 31.823 -0.020 0.000 0.658 23 V HN -0.395 7.753 8.190 -0.069 0.000 0.455 24 V N -4.235 115.668 119.914 -0.018 0.000 2.548 24 V HA -0.448 3.684 4.120 0.019 0.000 0.249 24 V C 0.654 176.740 176.094 -0.013 0.000 1.055 24 V CA 2.524 64.826 62.300 0.004 0.000 1.065 24 V CB 0.119 31.961 31.823 0.032 0.000 0.681 24 V HN 0.061 8.214 8.190 -0.032 0.018 0.462 25 N N -2.496 116.183 118.700 -0.036 0.000 3.170 25 N HA 0.185 4.907 4.740 -0.029 0.000 0.235 25 N C 0.032 175.505 175.510 -0.062 0.000 1.037 25 N CA 0.764 53.789 53.050 -0.042 0.000 1.160 25 N CB 1.869 40.331 38.487 -0.042 0.000 1.606 25 N HN -0.297 7.950 8.380 -0.049 0.103 0.580 26 Q N 1.120 120.865 119.800 -0.091 0.000 2.553 26 Q HA 0.134 4.404 4.340 -0.116 0.000 0.221 26 Q C -0.386 175.522 176.000 -0.152 0.000 1.219 26 Q CA -1.311 54.411 55.803 -0.136 0.000 0.955 26 Q CB -1.792 26.834 28.738 -0.186 0.000 1.399 26 Q HN -0.455 7.760 8.270 -0.092 0.000 0.551 27 A N 3.096 125.852 122.820 -0.107 0.000 2.178 27 A HA -0.219 4.058 4.320 -0.073 0.000 0.218 27 A C -0.515 177.007 177.584 -0.104 0.000 1.157 27 A CA 1.480 53.466 52.037 -0.084 0.000 0.689 27 A CB 0.162 19.132 19.000 -0.050 0.000 0.787 27 A HN -0.396 7.703 8.150 -0.086 0.000 0.465 28 S N -2.547 113.045 115.700 -0.181 0.000 2.579 28 S HA -0.237 4.196 4.470 -0.062 0.000 0.275 28 S C -0.958 173.479 174.600 -0.271 0.000 1.345 28 S CA 0.361 58.437 58.200 -0.207 0.000 1.031 28 S CB 0.608 63.634 63.200 -0.290 0.000 0.892 28 S HN -0.507 7.606 8.310 -0.201 0.076 0.529 29 H N -4.790 114.270 119.070 -0.017 0.000 2.899 29 H HA -0.290 4.257 4.556 -0.016 0.000 0.282 29 H C -1.233 174.082 175.328 -0.021 0.000 1.198 29 H CA 0.702 56.739 56.048 -0.019 0.000 1.140 29 H CB -1.852 27.898 29.762 -0.021 0.000 1.317 29 H HN 0.353 8.756 8.280 0.206 0.000 0.375 30 V N 1.081 121.025 119.914 0.050 0.000 2.380 30 V HA 0.229 4.362 4.120 0.021 0.000 0.286 30 V C -0.690 175.412 176.094 0.013 0.000 1.015 30 V CA -1.402 60.907 62.300 0.014 0.000 0.834 30 V CB 0.282 32.093 31.823 -0.022 0.000 1.009 30 V HN -0.671 7.500 8.190 0.034 0.040 0.428 31 S N 8.286 123.995 115.700 0.015 0.000 2.579 31 S HA 0.006 4.483 4.470 0.012 0.000 0.275 31 S C 0.928 175.531 174.600 0.005 0.000 1.345 31 S CA -0.407 57.799 58.200 0.010 0.000 1.031 31 S CB 0.529 63.735 63.200 0.009 0.000 0.892 31 S HN 0.251 8.571 8.310 0.018 0.000 0.529 32 A N 3.611 126.434 122.820 0.005 0.000 1.940 32 A HA -0.298 4.023 4.320 0.003 0.000 0.219 32 A C 1.974 179.560 177.584 0.004 0.000 1.176 32 A CA 3.373 55.413 52.037 0.004 0.000 0.631 32 A CB -0.691 18.311 19.000 0.004 0.000 0.814 32 A HN 0.681 8.834 8.150 0.005 0.000 0.446 33 K N -1.955 118.447 120.400 0.003 0.000 2.001 33 K HA -0.263 4.059 4.320 0.003 0.000 0.214 33 K C 1.989 178.590 176.600 0.002 0.000 1.050 33 K CA 3.201 59.489 56.287 0.002 0.000 0.934 33 K CB -0.716 31.784 32.500 -0.000 0.000 0.718 33 K HN 0.286 8.527 8.250 0.003 0.011 0.443 34 T N -1.374 113.180 114.554 -0.000 0.000 2.821 34 T HA -0.370 3.978 4.350 -0.004 0.000 0.267 34 T C 1.775 176.475 174.700 -0.000 0.000 1.046 34 T CA 3.834 65.933 62.100 -0.002 0.000 1.139 34 T CB -0.302 68.563 68.868 -0.005 0.000 0.871 34 T HN -0.464 7.777 8.240 0.000 0.000 0.454 35 R N 1.806 122.306 120.500 0.000 0.000 2.083 35 R HA -0.477 3.861 4.340 -0.002 0.000 0.237 35 R C 2.150 178.456 176.300 0.010 0.000 1.137 35 R CA 3.925 60.026 56.100 0.002 0.000 0.951 35 R CB -0.077 30.223 30.300 -0.000 0.000 0.851 35 R HN 0.141 8.411 8.270 0.000 0.000 0.434 36 E N -2.042 118.165 120.200 0.011 0.000 2.077 36 E HA -0.260 4.101 4.350 0.019 0.000 0.193 36 E C 2.537 179.153 176.600 0.026 0.000 0.989 36 E CA 2.978 59.389 56.400 0.018 0.000 0.800 36 E CB -0.442 29.267 29.700 0.015 0.000 0.746 36 E HN 0.256 8.512 8.360 0.008 0.108 0.452 37 K N -0.593 119.821 120.400 0.023 0.000 2.057 37 K HA -0.259 4.087 4.320 0.043 0.000 0.207 37 K C 2.672 179.302 176.600 0.050 0.000 1.049 37 K CA 3.172 59.479 56.287 0.034 0.000 0.931 37 K CB -0.044 32.465 32.500 0.015 0.000 0.714 37 K HN -0.640 7.619 8.250 0.015 0.000 0.440 38 V N -0.239 119.694 119.914 0.032 0.000 2.358 38 V HA -0.402 3.740 4.120 0.036 0.000 0.246 38 V C 2.110 178.231 176.094 0.045 0.000 1.047 38 V CA 3.851 66.169 62.300 0.030 0.000 1.035 38 V CB -0.699 31.128 31.823 0.005 0.000 0.658 38 V HN -0.089 8.113 8.190 0.019 0.000 0.452 39 E N -0.845 119.381 120.200 0.042 0.000 2.077 39 E HA -0.346 4.039 4.350 0.059 0.000 0.193 39 E C 2.159 178.792 176.600 0.055 0.000 0.989 39 E CA 2.931 59.360 56.400 0.049 0.000 0.800 39 E CB -0.138 29.583 29.700 0.035 0.000 0.746 39 E HN -0.255 8.124 8.360 0.032 0.000 0.452 40 A N -1.879 120.975 122.820 0.058 0.000 1.930 40 A HA -0.136 4.215 4.320 0.051 0.000 0.217 40 A C 1.902 179.531 177.584 0.074 0.000 1.175 40 A CA 2.584 54.660 52.037 0.065 0.000 0.627 40 A CB -0.541 18.503 19.000 0.075 0.000 0.815 40 A HN -0.150 8.033 8.150 0.054 0.000 0.443 41 A N -1.385 121.496 122.820 0.102 0.000 1.972 41 A HA -0.304 4.075 4.320 0.098 0.000 0.219 41 A C 1.901 179.488 177.584 0.005 0.000 1.169 41 A CA 2.866 54.962 52.037 0.097 0.000 0.635 41 A CB -0.905 18.202 19.000 0.178 0.000 0.810 41 A HN -0.103 8.026 8.150 0.102 0.082 0.446 42 M N -3.005 116.628 119.600 0.055 0.000 2.279 42 M HA -0.476 4.094 4.480 0.150 0.000 0.264 42 M C 1.545 177.892 176.300 0.080 0.000 1.062 42 M CA 4.083 59.455 55.300 0.120 0.000 1.099 42 M CB -0.180 32.529 32.600 0.181 0.000 1.394 42 M HN -0.390 7.818 8.290 0.067 0.122 0.426 43 A N -2.037 120.800 122.820 0.028 0.000 1.997 43 A HA -0.058 4.272 4.320 0.016 0.000 0.212 43 A C 1.511 179.067 177.584 -0.046 0.000 1.178 43 A CA 2.059 54.099 52.037 0.004 0.000 0.698 43 A CB -0.557 18.449 19.000 0.010 0.000 0.842 43 A HN -0.235 7.774 8.150 0.028 0.159 0.458 44 E N -0.907 119.228 120.200 -0.108 0.000 2.031 44 E HA -0.248 4.004 4.350 -0.164 0.000 0.193 44 E C 1.827 178.265 176.600 -0.271 0.000 0.994 44 E CA 2.064 58.315 56.400 -0.248 0.000 0.800 44 E CB 0.255 29.634 29.700 -0.536 0.000 0.752 44 E HN -0.478 7.739 8.360 -0.080 0.095 0.447 45 L N -4.199 116.870 121.223 -0.257 0.000 2.418 45 L HA 0.018 4.246 4.340 -0.187 0.000 0.218 45 L C 0.252 177.097 176.870 -0.043 0.000 1.125 45 L CA -0.639 54.105 54.840 -0.161 0.000 0.835 45 L CB -0.282 41.700 42.059 -0.129 0.000 0.953 45 L HN -0.213 7.870 8.230 -0.245 0.000 0.454 46 N N -4.250 114.444 118.700 -0.010 0.000 2.753 46 N HA -0.442 4.389 4.740 0.031 -0.073 0.252 46 N C -1.094 174.479 175.510 0.105 0.000 1.071 46 N CA 0.661 53.730 53.050 0.032 0.000 0.690 46 N CB -1.404 37.088 38.487 0.007 0.000 0.906 46 N HN -0.450 7.746 8.380 -0.034 0.164 0.552 47 Y N -0.173 120.113 120.300 -0.024 0.000 2.815 47 Y HA -0.172 4.379 4.550 0.001 0.000 0.346 47 Y C -0.891 175.011 175.900 0.002 0.000 1.267 47 Y CA 0.309 58.407 58.100 -0.004 0.000 1.604 47 Y CB 0.243 38.705 38.460 0.004 0.000 1.218 47 Y HN -0.062 8.227 8.280 0.205 0.115 0.527 48 I N 9.686 130.334 120.570 0.130 0.000 2.502 48 I HA 0.210 4.261 4.170 -0.199 0.000 0.276 48 I C -2.011 174.080 176.117 -0.044 0.000 1.057 48 I CA -3.742 57.519 61.300 -0.065 0.000 1.163 48 I CB 1.430 39.430 38.000 -0.000 0.000 1.288 48 I HN -0.463 7.945 8.210 0.330 0.000 0.479 49 P HA -0.156 4.364 4.420 0.166 0.000 0.263 49 P C -1.248 176.080 177.300 0.047 0.000 1.162 49 P CA 0.272 63.327 63.100 -0.075 0.000 0.758 49 P CB 0.367 31.950 31.700 -0.196 0.000 0.773 50 N N 3.873 122.648 118.700 0.126 0.000 2.399 50 N HA -0.276 4.506 4.740 0.071 0.000 0.284 50 N C 1.356 176.895 175.510 0.050 0.000 1.283 50 N CA 0.985 54.086 53.050 0.086 0.000 0.972 50 N CB -0.927 37.620 38.487 0.099 0.000 1.328 50 N HN 0.362 8.867 8.380 0.209 0.000 0.486 51 R N 4.055 124.570 120.500 0.026 0.000 2.127 51 R HA -0.434 3.911 4.340 0.008 0.000 0.238 51 R C 1.341 177.652 176.300 0.017 0.000 1.134 51 R CA 3.905 60.013 56.100 0.013 0.000 0.975 51 R CB -0.319 29.983 30.300 0.004 0.000 0.865 51 R HN 0.127 8.411 8.270 0.023 0.000 0.447 52 C N -1.451 117.861 119.300 0.020 0.000 2.576 52 C HA -0.120 4.348 4.460 0.013 0.000 0.281 52 C C 2.313 177.317 174.990 0.024 0.000 1.292 52 C CA 2.390 61.418 59.018 0.017 0.000 1.697 52 C CB -1.583 26.164 27.740 0.011 0.000 2.109 52 C HN 0.015 8.236 8.230 0.022 0.023 0.497 53 A N -0.013 122.827 122.820 0.032 0.000 1.930 53 A HA -0.213 4.126 4.320 0.032 0.000 0.217 53 A C 2.310 179.930 177.584 0.060 0.000 1.175 53 A CA 2.930 54.992 52.037 0.042 0.000 0.627 53 A CB -0.653 18.374 19.000 0.045 0.000 0.815 53 A HN 0.123 8.292 8.150 0.032 0.000 0.443 54 Q N -2.209 117.632 119.800 0.068 0.000 2.049 54 Q HA -0.332 4.061 4.340 0.090 0.000 0.198 54 Q C 2.458 178.486 176.000 0.047 0.000 0.971 54 Q CA 3.411 59.256 55.803 0.071 0.000 0.833 54 Q CB -0.104 28.678 28.738 0.073 0.000 0.896 54 Q HN 0.402 8.600 8.270 0.065 0.110 0.434 55 Q N -0.482 119.338 119.800 0.033 0.000 2.135 55 Q HA -0.288 4.064 4.340 0.020 0.000 0.204 55 Q C 2.655 178.669 176.000 0.024 0.000 0.981 55 Q CA 2.753 58.570 55.803 0.022 0.000 0.856 55 Q CB -0.307 28.440 28.738 0.015 0.000 0.902 55 Q HN -0.590 7.699 8.270 0.032 0.000 0.425 56 L N -0.666 120.574 121.223 0.027 0.000 1.961 56 L HA -0.288 4.064 4.340 0.021 0.000 0.209 56 L C 1.713 178.602 176.870 0.032 0.000 1.075 56 L CA 2.207 57.063 54.840 0.026 0.000 0.749 56 L CB -0.333 41.741 42.059 0.026 0.000 0.890 56 L HN -0.563 7.671 8.230 0.030 0.014 0.433 57 A N -3.651 119.195 122.820 0.044 0.000 1.986 57 A HA -0.207 4.142 4.320 0.049 0.000 0.220 57 A C 0.652 178.263 177.584 0.046 0.000 1.171 57 A CA 1.639 53.708 52.037 0.053 0.000 0.640 57 A CB 0.637 19.684 19.000 0.079 0.000 0.811 57 A HN 0.054 8.233 8.150 0.049 0.000 0.451 58 G N -4.628 104.196 108.800 0.040 0.000 2.441 58 G HA2 -0.189 3.786 3.960 0.025 0.000 0.139 58 G HA3 -0.189 3.789 3.960 0.030 0.000 0.139 58 G C -1.427 173.492 174.900 0.030 0.000 1.067 58 G CA -0.473 44.646 45.100 0.031 0.000 0.766 58 G HN -0.334 7.955 8.290 0.041 0.025 0.484 59 K N -0.242 120.177 120.400 0.033 0.000 3.200 59 K HA 0.306 4.639 4.320 0.021 0.000 0.179 59 K C -1.055 175.557 176.600 0.021 0.000 1.153 59 K CA -1.040 55.265 56.287 0.029 0.000 0.836 59 K CB 0.528 33.055 32.500 0.045 0.000 1.051 59 K HN -0.059 8.117 8.250 0.035 0.094 0.594 60 Q N 2.130 121.938 119.800 0.013 0.000 2.020 60 Q HA -0.181 4.163 4.340 0.007 0.000 0.198 60 Q C -0.671 175.326 176.000 -0.005 0.000 0.974 60 Q CA 2.019 57.825 55.803 0.005 0.000 0.829 60 Q CB 0.151 28.891 28.738 0.003 0.000 0.894 60 Q HN 0.185 8.462 8.270 0.013 0.000 0.433 61 S N -2.494 113.202 115.700 -0.005 0.000 3.484 61 S HA -0.159 4.306 4.470 -0.009 0.000 0.384 61 S C -0.425 174.164 174.600 -0.018 0.000 0.932 61 S CA 0.482 58.675 58.200 -0.012 0.000 1.293 61 S CB -0.964 62.226 63.200 -0.017 0.000 0.919 61 S HN 0.189 8.499 8.310 -0.001 0.000 0.540 62 L N 0.000 121.215 121.223 -0.014 0.000 2.949 62 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 62 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 62 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 62 L HN 0.000 8.224 8.230 -0.010 0.000 0.502