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 1uxd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLDEIARLA GVSRTTASYV INGKAKQYRV SDKTVEKVMA VVREHNYHPN DATA SEQUENCE AVAAGLRLQ 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 4.208 4.480 -0.453 0.000 0.227 1 M C 0.000 175.538 176.300 -1.269 0.000 1.140 1 M CA 0.000 54.938 55.300 -0.604 0.000 0.988 1 M CB 0.000 32.291 32.600 -0.514 0.000 1.302 2 K N 0.003 119.961 120.400 -0.737 0.000 2.339 2 K HA -0.221 3.860 4.320 -0.399 0.000 0.260 2 K C 1.450 177.760 176.600 -0.483 0.000 0.989 2 K CA 0.479 56.452 56.287 -0.524 0.000 0.888 2 K CB 0.429 32.829 32.500 -0.166 0.000 0.983 2 K HN -0.368 7.812 8.250 -0.416 -0.180 0.515 3 L N 0.146 121.281 121.223 -0.147 0.000 2.043 3 L HA -0.445 3.863 4.340 -0.054 0.000 0.212 3 L C 1.270 178.060 176.870 -0.133 0.000 1.075 3 L CA 3.719 58.514 54.840 -0.075 0.000 0.752 3 L CB 0.044 42.106 42.059 0.006 0.000 0.891 3 L HN 0.652 8.890 8.230 0.014 0.000 0.432 4 D N -2.523 117.801 120.400 -0.127 0.000 2.108 4 D HA -0.391 4.188 4.640 -0.102 0.000 0.190 4 D C 1.474 177.687 176.300 -0.146 0.000 0.995 4 D CA 4.379 58.308 54.000 -0.119 0.000 0.834 4 D CB -0.488 40.252 40.800 -0.100 0.000 0.967 4 D HN 0.090 8.386 8.370 -0.108 0.009 0.446 5 E N -1.441 118.645 120.200 -0.190 0.000 2.085 5 E HA -0.301 3.951 4.350 -0.162 0.000 0.194 5 E C 2.447 178.913 176.600 -0.225 0.000 0.994 5 E CA 2.701 58.973 56.400 -0.213 0.000 0.801 5 E CB -0.635 28.903 29.700 -0.270 0.000 0.743 5 E HN 0.280 8.516 8.360 -0.207 0.000 0.453 6 I N 0.106 120.520 120.570 -0.260 0.000 2.454 6 I HA -0.421 3.639 4.170 -0.184 0.000 0.254 6 I C 2.325 178.378 176.117 -0.107 0.000 1.156 6 I CA 3.460 64.649 61.300 -0.185 0.000 1.433 6 I CB -0.651 37.242 38.000 -0.178 0.000 1.082 6 I HN -0.353 7.672 8.210 -0.309 0.000 0.432 7 A N 0.195 122.947 122.820 -0.114 0.000 1.874 7 A HA -0.205 4.063 4.320 -0.087 0.000 0.214 7 A C 1.520 179.057 177.584 -0.078 0.000 1.189 7 A CA 3.216 55.196 52.037 -0.095 0.000 0.615 7 A CB -0.297 18.638 19.000 -0.109 0.000 0.830 7 A HN -0.134 7.790 8.150 -0.136 0.145 0.443 8 R N -1.323 119.127 120.500 -0.083 0.000 2.092 8 R HA -0.238 4.069 4.340 -0.056 0.000 0.231 8 R C 2.651 178.921 176.300 -0.051 0.000 1.119 8 R CA 2.707 58.768 56.100 -0.065 0.000 0.970 8 R CB -0.471 29.787 30.300 -0.070 0.000 0.864 8 R HN -0.439 7.771 8.270 -0.100 0.000 0.440 9 L N -1.176 120.012 121.223 -0.059 0.000 2.109 9 L HA -0.206 4.125 4.340 -0.016 0.000 0.207 9 L C 1.509 178.380 176.870 0.002 0.000 1.086 9 L CA 2.220 57.046 54.840 -0.023 0.000 0.760 9 L CB 0.058 42.100 42.059 -0.028 0.000 0.910 9 L HN 0.346 8.414 8.230 -0.088 0.109 0.437 10 A N -2.577 120.239 122.820 -0.007 0.000 1.874 10 A HA -0.058 4.274 4.320 0.019 0.000 0.214 10 A C 0.260 177.840 177.584 -0.007 0.000 1.189 10 A CA 1.057 53.096 52.037 0.003 0.000 0.615 10 A CB 1.662 20.661 19.000 -0.001 0.000 0.830 10 A HN -0.585 7.547 8.150 -0.029 0.000 0.443 11 G N -3.080 105.707 108.800 -0.022 0.000 2.338 11 G HA2 -0.106 3.838 3.960 -0.026 0.000 0.115 11 G HA3 -0.106 3.845 3.960 -0.014 0.000 0.115 11 G C -1.062 173.819 174.900 -0.031 0.000 1.053 11 G CA -0.152 44.934 45.100 -0.023 0.000 0.733 11 G HN -0.317 7.841 8.290 -0.033 0.113 0.482 12 V N -5.275 114.610 119.914 -0.049 0.000 3.703 12 V HA 0.885 4.972 4.120 -0.054 0.000 0.306 12 V C -1.976 174.063 176.094 -0.092 0.000 1.407 12 V CA -2.933 59.326 62.300 -0.069 0.000 0.974 12 V CB 2.138 33.911 31.823 -0.083 0.000 1.188 12 V HN -0.048 7.993 8.190 -0.055 0.117 0.477 13 S N -0.213 115.407 115.700 -0.133 0.000 2.704 13 S HA 0.351 4.758 4.470 -0.106 0.000 0.305 13 S C 0.939 175.433 174.600 -0.175 0.000 1.107 13 S CA -1.736 56.381 58.200 -0.139 0.000 0.993 13 S CB 2.639 65.755 63.200 -0.140 0.000 1.110 13 S HN -0.079 8.132 8.310 -0.165 0.000 0.534 14 R N 2.134 122.546 120.500 -0.146 0.000 2.170 14 R HA -0.265 4.000 4.340 -0.125 0.000 0.242 14 R C 0.352 176.533 176.300 -0.197 0.000 1.145 14 R CA 3.877 59.893 56.100 -0.139 0.000 0.984 14 R CB -0.429 29.811 30.300 -0.099 0.000 0.869 14 R HN 0.606 8.804 8.270 -0.120 0.000 0.455 15 T N -3.902 110.481 114.554 -0.286 0.000 3.021 15 T HA 0.110 4.261 4.350 -0.333 0.000 0.245 15 T C 0.934 175.016 174.700 -1.030 0.000 1.028 15 T CA 3.007 64.831 62.100 -0.461 0.000 1.139 15 T CB -0.438 68.214 68.868 -0.361 0.000 0.884 15 T HN -0.287 7.769 8.240 -0.257 0.031 0.457 16 T N 4.688 118.678 114.554 -0.940 0.000 2.720 16 T HA -0.305 2.719 4.350 -2.211 0.000 0.268 16 T C 1.361 175.701 174.700 -0.599 0.000 1.037 16 T CA 3.928 65.392 62.100 -1.060 0.000 1.144 16 T CB -1.000 67.630 68.868 -0.396 0.000 0.864 16 T HN -0.276 7.619 8.240 -0.576 0.000 0.444 17 A N 0.286 122.894 122.820 -0.353 0.000 1.929 17 A HA -0.279 3.985 4.320 -0.093 0.000 0.216 17 A C 1.638 179.154 177.584 -0.113 0.000 1.176 17 A CA 3.135 55.078 52.037 -0.157 0.000 0.628 17 A CB -0.941 17.989 19.000 -0.117 0.000 0.816 17 A HN 0.208 8.139 8.150 -0.349 0.009 0.444 18 S N -0.619 114.968 115.700 -0.189 0.000 2.402 18 S HA -0.286 4.190 4.470 0.010 0.000 0.233 18 S C 2.260 176.926 174.600 0.110 0.000 1.030 18 S CA 3.549 61.716 58.200 -0.055 0.000 1.003 18 S CB -0.303 62.827 63.200 -0.116 0.000 0.813 18 S HN -0.467 7.560 8.310 -0.302 0.101 0.477 19 Y N -0.060 120.217 120.300 -0.039 0.000 2.114 19 Y HA -0.279 4.394 4.550 0.205 0.000 0.284 19 Y C 2.209 178.182 175.900 0.121 0.000 1.143 19 Y CA 2.095 60.248 58.100 0.090 0.000 1.135 19 Y CB -1.373 37.145 38.460 0.096 0.000 0.980 19 Y HN -0.315 7.664 8.280 -0.282 0.131 0.499 20 V N -1.949 118.110 119.914 0.243 0.000 2.626 20 V HA -0.309 3.906 4.120 0.160 0.000 0.252 20 V C 1.706 177.862 176.094 0.104 0.000 1.067 20 V CA 2.355 64.743 62.300 0.146 0.000 1.081 20 V CB -0.883 30.996 31.823 0.092 0.000 0.686 20 V HN -0.757 7.470 8.190 0.191 0.078 0.468 21 I N -2.095 118.532 120.570 0.095 0.000 2.252 21 I HA -0.443 3.743 4.170 0.026 0.000 0.245 21 I C 1.461 177.617 176.117 0.065 0.000 1.102 21 I CA 3.193 64.531 61.300 0.063 0.000 1.385 21 I CB -0.471 37.585 38.000 0.093 0.000 1.064 21 I HN -0.350 7.819 8.210 0.100 0.101 0.414 22 N N -1.975 116.792 118.700 0.111 0.000 2.412 22 N HA -0.075 4.722 4.740 0.096 0.000 0.184 22 N C 0.586 176.165 175.510 0.116 0.000 1.101 22 N CA 0.860 53.979 53.050 0.114 0.000 0.881 22 N CB 0.765 39.336 38.487 0.139 0.000 0.969 22 N HN -0.647 7.817 8.380 0.141 0.000 0.459 23 G N -1.546 107.328 108.800 0.123 0.000 2.248 23 G HA2 -0.368 3.653 3.960 0.102 0.000 0.263 23 G HA3 -0.368 3.643 3.960 0.084 0.000 0.263 23 G C -0.307 174.649 174.900 0.093 0.000 1.082 23 G CA 0.493 45.654 45.100 0.101 0.000 0.863 23 G HN -0.412 7.792 8.290 0.134 0.166 0.495 24 K N -1.495 118.995 120.400 0.150 0.000 2.374 24 K HA 0.266 4.574 4.320 -0.020 0.000 0.202 24 K C 0.155 176.816 176.600 0.101 0.000 1.040 24 K CA -1.685 54.660 56.287 0.097 0.000 1.085 24 K CB 0.062 32.726 32.500 0.274 0.000 0.873 24 K HN 0.434 8.708 8.250 0.213 0.105 0.539 25 A N 0.057 122.986 122.820 0.182 0.000 1.894 25 A HA -0.479 4.028 4.320 0.312 0.000 0.220 25 A C 1.679 179.292 177.584 0.049 0.000 1.237 25 A CA 3.936 56.082 52.037 0.182 0.000 0.660 25 A CB -0.533 18.556 19.000 0.149 0.000 0.835 25 A HN -0.264 7.940 8.150 0.183 0.056 0.461 26 K N -2.245 118.151 120.400 -0.006 0.000 2.103 26 K HA -0.293 4.014 4.320 -0.022 0.000 0.207 26 K C 2.065 178.578 176.600 -0.145 0.000 1.048 26 K CA 2.800 59.057 56.287 -0.051 0.000 0.930 26 K CB -0.627 31.847 32.500 -0.044 0.000 0.716 26 K HN 0.270 8.526 8.250 0.010 0.000 0.444 27 Q N -2.826 116.809 119.800 -0.275 0.000 2.181 27 Q HA -0.277 3.852 4.340 -0.351 0.000 0.205 27 Q C 1.184 176.797 176.000 -0.645 0.000 0.980 27 Q CA 2.303 57.800 55.803 -0.509 0.000 0.862 27 Q CB 0.160 28.401 28.738 -0.829 0.000 0.905 27 Q HN -0.339 7.693 8.270 -0.232 0.099 0.429 28 Y N -1.359 118.753 120.300 -0.313 0.000 2.612 28 Y HA -0.031 4.301 4.550 -0.363 0.000 0.221 28 Y C 0.281 176.062 175.900 -0.199 0.000 0.991 28 Y CA 0.629 58.466 58.100 -0.438 0.000 1.165 28 Y CB 1.290 39.009 38.460 -1.234 0.000 1.043 28 Y HN -0.618 7.305 8.280 -0.379 0.129 0.474 29 R N -3.266 117.279 120.500 0.075 0.000 2.452 29 R HA 0.137 4.506 4.340 0.048 0.000 0.361 29 R C -1.555 174.820 176.300 0.126 0.000 0.918 29 R CA 0.011 56.166 56.100 0.090 0.000 1.080 29 R CB 0.248 30.607 30.300 0.099 0.000 1.471 29 R HN 0.122 8.455 8.270 0.105 0.000 0.633 30 V N -3.259 116.738 119.914 0.139 0.000 2.771 30 V HA 0.365 4.552 4.120 0.112 0.000 0.355 30 V C -0.099 176.052 176.094 0.095 0.000 1.289 30 V CA -1.597 60.787 62.300 0.141 0.000 1.231 30 V CB 0.917 32.872 31.823 0.220 0.000 1.396 30 V HN -0.613 7.650 8.190 0.120 0.000 0.628 31 S N 0.482 116.218 115.700 0.061 0.000 2.434 31 S HA -0.379 4.109 4.470 0.029 0.000 0.243 31 S C 0.635 175.259 174.600 0.039 0.000 1.045 31 S CA 2.826 61.048 58.200 0.037 0.000 1.019 31 S CB -0.102 63.110 63.200 0.021 0.000 0.811 31 S HN 0.488 8.831 8.310 0.056 0.000 0.485 32 D N -4.093 116.334 120.400 0.044 0.000 1.769 32 D HA 0.007 4.671 4.640 0.040 0.000 0.521 32 D C 0.762 177.086 176.300 0.041 0.000 0.976 32 D CA 1.362 55.385 54.000 0.039 0.000 1.053 32 D CB 0.066 40.883 40.800 0.028 0.000 1.746 32 D HN -0.205 8.145 8.370 0.050 0.050 0.532 33 K N -0.231 120.193 120.400 0.040 0.000 2.049 33 K HA -0.265 4.073 4.320 0.030 0.000 0.219 33 K C 1.743 178.367 176.600 0.040 0.000 1.056 33 K CA 2.994 59.303 56.287 0.037 0.000 0.946 33 K CB -0.312 32.212 32.500 0.040 0.000 0.723 33 K HN 0.034 8.308 8.250 0.040 0.000 0.453 34 T N -3.217 111.370 114.554 0.054 0.000 3.057 34 T HA -0.014 4.359 4.350 0.039 0.000 0.254 34 T C 1.025 175.760 174.700 0.058 0.000 1.094 34 T CA 1.509 63.641 62.100 0.054 0.000 1.088 34 T CB -0.388 68.520 68.868 0.066 0.000 0.934 34 T HN -0.418 7.861 8.240 0.066 0.000 0.497 35 V N 2.504 122.456 119.914 0.064 0.000 2.215 35 V HA -0.574 3.590 4.120 0.073 0.000 0.246 35 V C 1.513 177.635 176.094 0.046 0.000 1.047 35 V CA 4.667 67.004 62.300 0.061 0.000 0.999 35 V CB -0.912 30.944 31.823 0.055 0.000 0.635 35 V HN -0.277 7.842 8.190 0.064 0.110 0.450 36 E N -2.289 117.933 120.200 0.037 0.000 2.171 36 E HA -0.399 3.968 4.350 0.028 0.000 0.197 36 E C 2.706 179.321 176.600 0.026 0.000 0.997 36 E CA 2.895 59.312 56.400 0.028 0.000 0.810 36 E CB -1.037 28.677 29.700 0.023 0.000 0.738 36 E HN -0.357 8.025 8.360 0.036 0.000 0.467 37 K N -0.459 119.958 120.400 0.027 0.000 1.985 37 K HA -0.289 4.042 4.320 0.018 0.000 0.210 37 K C 1.873 178.487 176.600 0.024 0.000 1.047 37 K CA 2.837 59.137 56.287 0.022 0.000 0.932 37 K CB 0.125 32.638 32.500 0.022 0.000 0.716 37 K HN -0.667 7.516 8.250 0.031 0.086 0.439 38 V N -1.085 118.846 119.914 0.029 0.000 2.599 38 V HA -0.200 3.934 4.120 0.023 0.000 0.245 38 V C 2.137 178.254 176.094 0.038 0.000 1.046 38 V CA 2.842 65.159 62.300 0.028 0.000 1.065 38 V CB -0.046 31.791 31.823 0.023 0.000 0.703 38 V HN 0.541 8.618 8.190 0.034 0.133 0.464 39 M N -0.600 119.026 119.600 0.042 0.000 2.159 39 M HA -0.336 4.169 4.480 0.043 0.000 0.263 39 M C 1.984 178.304 176.300 0.033 0.000 1.063 39 M CA 3.288 58.613 55.300 0.042 0.000 1.110 39 M CB -1.386 31.242 32.600 0.047 0.000 1.374 39 M HN 0.855 9.057 8.290 0.044 0.114 0.411 40 A N -1.447 121.389 122.820 0.027 0.000 1.978 40 A HA -0.227 4.098 4.320 0.008 0.000 0.220 40 A C 1.826 179.412 177.584 0.002 0.000 1.170 40 A CA 2.935 54.979 52.037 0.011 0.000 0.636 40 A CB -0.956 18.049 19.000 0.008 0.000 0.810 40 A HN -0.353 7.803 8.150 0.028 0.010 0.448 41 V N -1.686 118.250 119.914 0.037 0.000 2.426 41 V HA -0.263 3.879 4.120 0.038 0.000 0.242 41 V C 1.555 177.748 176.094 0.166 0.000 1.036 41 V CA 3.095 65.460 62.300 0.109 0.000 1.044 41 V CB 0.706 32.609 31.823 0.133 0.000 0.688 41 V HN -0.723 7.355 8.190 0.042 0.137 0.462 42 V N 1.344 121.316 119.914 0.096 0.000 2.332 42 V HA -0.543 3.647 4.120 0.116 0.000 0.248 42 V C 1.992 178.101 176.094 0.025 0.000 1.055 42 V CA 4.476 66.816 62.300 0.066 0.000 1.038 42 V CB -0.842 30.989 31.823 0.014 0.000 0.651 42 V HN 0.309 8.540 8.190 0.068 0.000 0.450 43 R N -3.963 116.550 120.500 0.021 0.000 2.200 43 R HA -0.163 4.219 4.340 0.069 0.000 0.208 43 R C 1.600 177.906 176.300 0.009 0.000 1.033 43 R CA 2.086 58.211 56.100 0.042 0.000 1.000 43 R CB -0.129 30.204 30.300 0.055 0.000 0.906 43 R HN 0.159 8.338 8.270 0.025 0.106 0.462 44 E N -1.553 118.603 120.200 -0.073 0.000 2.046 44 E HA -0.182 4.081 4.350 -0.145 0.000 0.190 44 E C 1.202 177.622 176.600 -0.299 0.000 0.982 44 E CA 2.219 58.479 56.400 -0.233 0.000 0.800 44 E CB -0.345 29.126 29.700 -0.381 0.000 0.756 44 E HN -0.527 7.652 8.360 -0.049 0.152 0.449 45 H N -4.080 115.007 119.070 0.029 0.000 2.551 45 H HA 0.034 4.610 4.556 0.033 0.000 0.266 45 H C -0.399 174.989 175.328 0.100 0.000 0.964 45 H CA 0.835 56.908 56.048 0.041 0.000 1.180 45 H CB 0.521 30.281 29.762 -0.002 0.000 1.408 45 H HN -0.281 7.943 8.280 -0.093 0.000 0.563 46 N N -3.185 115.625 118.700 0.184 0.000 2.776 46 N HA -0.368 4.541 4.740 0.281 0.000 0.249 46 N C -1.529 174.134 175.510 0.255 0.000 1.111 46 N CA 0.786 53.982 53.050 0.243 0.000 0.711 46 N CB -0.939 37.685 38.487 0.228 0.000 1.065 46 N HN -0.449 7.838 8.380 0.122 0.166 0.556 47 Y N 0.536 120.785 120.300 -0.084 0.000 2.402 47 Y HA -0.121 4.438 4.550 0.014 0.000 0.333 47 Y C -1.552 174.085 175.900 -0.438 0.000 1.076 47 Y CA 1.070 59.098 58.100 -0.121 0.000 1.299 47 Y CB 0.141 38.554 38.460 -0.078 0.000 1.197 47 Y HN -0.571 7.792 8.280 0.178 0.024 0.517 48 H N 5.888 124.764 119.070 -0.323 0.000 2.980 48 H HA 0.373 4.862 4.556 -0.111 0.000 0.367 48 H C -1.819 173.324 175.328 -0.308 0.000 1.206 48 H CA -2.934 52.987 56.048 -0.210 0.000 1.126 48 H CB 2.382 32.084 29.762 -0.100 0.000 1.838 48 H HN -0.093 7.914 8.280 -0.456 0.000 0.552 49 P HA -0.046 4.299 4.420 -0.125 0.000 0.272 49 P C -0.888 176.382 177.300 -0.050 0.000 1.240 49 P CA -0.469 62.591 63.100 -0.067 0.000 0.791 49 P CB 0.609 32.307 31.700 -0.003 0.000 0.978 50 N N -0.880 117.792 118.700 -0.048 0.000 2.381 50 N HA -0.101 4.616 4.740 -0.039 0.000 0.254 50 N C 0.205 175.706 175.510 -0.015 0.000 1.264 50 N CA -0.327 52.704 53.050 -0.032 0.000 0.942 50 N CB 0.630 39.102 38.487 -0.025 0.000 1.190 50 N HN -0.035 8.317 8.380 -0.047 0.000 0.495 51 A N 0.904 123.716 122.820 -0.014 0.000 2.429 51 A HA -0.116 4.198 4.320 -0.010 0.000 0.242 51 A C -1.431 176.151 177.584 -0.004 0.000 1.088 51 A CA 0.260 52.292 52.037 -0.009 0.000 0.784 51 A CB 0.315 19.309 19.000 -0.010 0.000 1.038 51 A HN 0.077 8.217 8.150 -0.016 0.000 0.501 52 V N -1.869 118.044 119.914 -0.002 0.000 3.865 52 V HA -0.343 3.778 4.120 0.000 0.000 0.463 52 V C -1.415 174.682 176.094 0.005 0.000 0.682 52 V CA 0.453 62.754 62.300 0.001 0.000 1.913 52 V CB -0.366 31.458 31.823 0.001 0.000 2.326 52 V HN -0.173 8.014 8.190 -0.004 0.000 0.496 53 A N 4.545 127.369 122.820 0.006 0.000 2.414 53 A HA 0.395 4.724 4.320 0.014 0.000 0.306 53 A C -0.817 176.773 177.584 0.010 0.000 1.054 53 A CA -0.656 51.387 52.037 0.011 0.000 0.724 53 A CB 1.965 20.974 19.000 0.015 0.000 1.267 53 A HN -0.168 7.984 8.150 0.004 0.000 0.418 54 A N 1.190 124.017 122.820 0.012 0.000 2.537 54 A HA -0.068 4.257 4.320 0.007 0.000 0.260 54 A C 0.072 177.659 177.584 0.006 0.000 1.082 54 A CA 0.622 52.664 52.037 0.009 0.000 0.765 54 A CB -0.268 18.739 19.000 0.011 0.000 1.019 54 A HN 0.258 8.418 8.150 0.016 0.000 0.507 55 G N 1.259 110.061 108.800 0.003 0.000 3.583 55 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.233 55 G HA3 -0.039 3.922 3.960 0.001 0.000 0.233 55 G C -0.782 174.118 174.900 -0.001 0.000 3.737 55 G CA -0.347 44.753 45.100 -0.000 0.000 0.625 55 G HN -0.090 8.201 8.290 0.002 0.000 0.309 56 L N -1.393 119.829 121.223 -0.001 0.000 2.095 56 L HA 0.052 4.391 4.340 -0.002 0.000 0.204 56 L C 0.592 177.461 176.870 -0.003 0.000 1.080 56 L CA 2.093 56.931 54.840 -0.002 0.000 0.759 56 L CB 0.314 42.372 42.059 -0.001 0.000 0.914 56 L HN -0.428 7.802 8.230 -0.001 0.000 0.439 57 R N 0.269 120.766 120.500 -0.004 0.000 2.055 57 R HA 0.004 4.341 4.340 -0.004 0.000 0.226 57 R C 0.742 177.039 176.300 -0.006 0.000 1.135 57 R CA 1.381 57.478 56.100 -0.005 0.000 0.959 57 R CB -0.810 29.486 30.300 -0.006 0.000 0.854 57 R HN 0.061 8.329 8.270 -0.004 0.000 0.431 58 L N -2.222 118.997 121.223 -0.007 0.000 3.833 58 L HA -0.339 3.996 4.340 -0.009 0.000 0.447 58 L C -0.906 175.959 176.870 -0.008 0.000 1.213 58 L CA 1.216 56.051 54.840 -0.007 0.000 0.801 58 L CB -1.590 40.466 42.059 -0.005 0.000 1.676 58 L HN 0.053 8.279 8.230 -0.007 0.000 0.883 59 Q N 0.000 119.795 119.800 -0.009 0.000 0.000 59 Q HA 0.000 4.334 4.340 -0.010 0.000 0.000 59 Q CA 0.000 55.798 55.803 -0.009 0.000 0.000 59 Q CB 0.000 28.733 28.738 -0.009 0.000 0.000 59 Q HN 0.000 8.257 8.270 -0.009 0.008 0.000