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 2gzu_9_A DATA FIRST_RESID 1 DATA SEQUENCE MIINNLKLIR EKKKISQSEL AALLEVSRQT INGIEKNKYN PSLQLALKIA DATA SEQUENCE YYLNTPLEDI FQWQPE 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 4.521 4.480 0.068 0.000 0.227 1 M C 0.000 176.367 176.300 0.111 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 I N 3.209 123.851 120.570 0.120 0.000 2.359 2 I HA 0.504 4.923 4.170 0.213 -0.122 0.294 2 I C -0.239 175.984 176.117 0.177 0.000 0.987 2 I CA -1.787 59.618 61.300 0.175 0.000 1.225 2 I CB 0.782 38.881 38.000 0.164 0.000 1.366 2 I HN 0.268 8.537 8.210 0.099 0.000 0.466 3 I N 8.362 129.051 120.570 0.199 0.000 2.354 3 I HA 0.063 4.298 4.170 0.110 0.000 0.286 3 I C -1.873 174.351 176.117 0.178 0.000 1.007 3 I CA -1.167 60.215 61.300 0.137 0.000 1.167 3 I CB 1.228 39.267 38.000 0.064 0.000 1.320 3 I HN 0.740 9.097 8.210 0.245 0.000 0.458 4 N N 8.380 127.161 118.700 0.135 0.000 2.430 4 N HA 0.163 4.889 4.740 -0.023 0.000 0.292 4 N C -1.161 174.286 175.510 -0.105 0.000 1.051 4 N CA -0.444 52.626 53.050 0.033 0.000 0.917 4 N CB 1.710 40.283 38.487 0.144 0.000 1.164 4 N HN 0.416 8.861 8.380 0.107 0.000 0.484 5 N N 5.922 124.465 118.700 -0.262 0.000 2.377 5 N HA 0.195 4.865 4.740 -0.117 0.000 0.259 5 N C -0.878 174.498 175.510 -0.223 0.000 1.332 5 N CA -0.635 52.303 53.050 -0.187 0.000 0.877 5 N CB 1.694 40.090 38.487 -0.152 0.000 1.299 5 N HN 0.362 8.446 8.380 -0.494 0.000 0.501 6 L N 1.786 122.834 121.223 -0.291 0.000 2.013 6 L HA -0.396 3.780 4.340 -0.274 0.000 0.212 6 L C 0.484 177.288 176.870 -0.111 0.000 1.073 6 L CA 4.521 59.224 54.840 -0.227 0.000 0.753 6 L CB -0.355 41.606 42.059 -0.164 0.000 0.890 6 L HN -0.111 8.153 8.230 -0.324 -0.228 0.432 7 K N -3.897 116.456 120.400 -0.079 0.000 2.097 7 K HA -0.357 3.938 4.320 -0.042 0.000 0.205 7 K C 1.889 178.459 176.600 -0.050 0.000 1.050 7 K CA 2.942 59.199 56.287 -0.049 0.000 0.938 7 K CB -0.897 31.583 32.500 -0.032 0.000 0.718 7 K HN 0.118 8.320 8.250 -0.080 0.000 0.442 8 L N 1.395 122.581 121.223 -0.061 0.000 2.012 8 L HA -0.185 4.131 4.340 -0.041 0.000 0.210 8 L C 2.007 178.845 176.870 -0.053 0.000 1.073 8 L CA 2.582 57.390 54.840 -0.053 0.000 0.748 8 L CB -1.100 40.924 42.059 -0.059 0.000 0.891 8 L HN -0.583 7.539 8.230 -0.071 0.065 0.431 9 I N -1.303 119.225 120.570 -0.069 0.000 2.286 9 I HA -0.490 3.651 4.170 -0.048 0.000 0.248 9 I C 2.033 178.127 176.117 -0.039 0.000 1.115 9 I CA 3.541 64.807 61.300 -0.057 0.000 1.392 9 I CB -0.557 37.401 38.000 -0.071 0.000 1.065 9 I HN 0.468 8.622 8.210 -0.093 0.000 0.418 10 R N -1.302 119.175 120.500 -0.039 0.000 2.096 10 R HA -0.454 3.874 4.340 -0.020 0.000 0.235 10 R C 2.474 178.760 176.300 -0.023 0.000 1.127 10 R CA 3.975 60.059 56.100 -0.026 0.000 0.968 10 R CB -0.321 29.963 30.300 -0.025 0.000 0.861 10 R HN -0.308 7.829 8.270 -0.050 0.103 0.440 11 E N -2.293 117.891 120.200 -0.026 0.000 2.152 11 E HA -0.231 4.108 4.350 -0.019 0.000 0.192 11 E C 1.068 177.655 176.600 -0.021 0.000 0.983 11 E CA 2.029 58.415 56.400 -0.022 0.000 0.818 11 E CB -0.151 29.536 29.700 -0.022 0.000 0.758 11 E HN -0.333 7.907 8.360 -0.031 0.101 0.467 12 K N -3.507 116.879 120.400 -0.024 0.000 2.152 12 K HA -0.242 4.066 4.320 -0.020 0.000 0.206 12 K C 1.044 177.634 176.600 -0.017 0.000 1.048 12 K CA 2.067 58.341 56.287 -0.021 0.000 0.933 12 K CB 0.203 32.689 32.500 -0.024 0.000 0.721 12 K HN -0.182 7.989 8.250 -0.028 0.062 0.447 13 K N -2.521 117.869 120.400 -0.017 0.000 2.642 13 K HA 0.237 4.549 4.320 -0.013 0.000 0.273 13 K C -1.607 174.985 176.600 -0.014 0.000 1.029 13 K CA -1.659 54.620 56.287 -0.014 0.000 1.071 13 K CB 1.324 33.817 32.500 -0.012 0.000 1.451 13 K HN -0.601 7.532 8.250 -0.019 0.106 0.559 14 K N -2.758 117.634 120.400 -0.013 0.000 3.098 14 K HA 0.333 4.772 4.320 -0.015 -0.127 0.170 14 K C -0.974 175.617 176.600 -0.014 0.000 1.106 14 K CA -0.755 55.524 56.287 -0.014 0.000 0.864 14 K CB -0.308 32.185 32.500 -0.013 0.000 1.047 14 K HN -0.045 8.197 8.250 -0.013 0.000 0.609 15 I N 3.049 123.610 120.570 -0.015 0.000 2.433 15 I HA 0.368 4.639 4.170 -0.018 -0.111 0.292 15 I C -1.427 174.679 176.117 -0.018 0.000 1.001 15 I CA -0.793 60.497 61.300 -0.017 0.000 1.119 15 I CB 2.782 40.773 38.000 -0.015 0.000 1.289 15 I HN -0.565 7.636 8.210 -0.015 0.000 0.438 16 S N 5.014 120.702 115.700 -0.019 0.000 2.738 16 S HA 0.325 4.785 4.470 -0.018 0.000 0.284 16 S C 0.547 175.134 174.600 -0.023 0.000 1.146 16 S CA -1.123 57.065 58.200 -0.019 0.000 0.997 16 S CB 1.433 64.622 63.200 -0.017 0.000 1.081 16 S HN 0.813 9.593 8.310 -0.021 -0.482 0.553 17 Q N 0.978 120.765 119.800 -0.022 0.000 2.170 17 Q HA -0.363 3.960 4.340 -0.028 0.000 0.203 17 Q C 1.442 177.424 176.000 -0.030 0.000 0.976 17 Q CA 3.801 59.588 55.803 -0.026 0.000 0.858 17 Q CB -0.954 27.770 28.738 -0.025 0.000 0.907 17 Q HN 0.725 8.983 8.270 -0.019 0.000 0.433 18 S N 1.197 116.881 115.700 -0.026 0.000 2.355 18 S HA -0.234 4.220 4.470 -0.026 0.000 0.222 18 S C 2.156 176.735 174.600 -0.036 0.000 1.031 18 S CA 3.150 61.334 58.200 -0.027 0.000 0.993 18 S CB -0.933 62.253 63.200 -0.022 0.000 0.859 18 S HN 0.315 8.601 8.310 -0.023 0.010 0.453 19 E N 2.168 122.345 120.200 -0.037 0.000 2.077 19 E HA -0.208 4.112 4.350 -0.050 0.000 0.193 19 E C 2.399 178.959 176.600 -0.067 0.000 0.989 19 E CA 2.864 59.234 56.400 -0.049 0.000 0.800 19 E CB -0.590 29.083 29.700 -0.044 0.000 0.746 19 E HN 0.134 8.475 8.360 -0.032 0.000 0.452 20 L N -1.026 120.164 121.223 -0.057 0.000 2.046 20 L HA -0.379 3.909 4.340 -0.087 0.000 0.208 20 L C 2.020 178.849 176.870 -0.069 0.000 1.077 20 L CA 2.997 57.800 54.840 -0.063 0.000 0.747 20 L CB -0.575 41.464 42.059 -0.033 0.000 0.896 20 L HN -0.432 7.772 8.230 -0.043 0.000 0.432 21 A N -1.101 121.687 122.820 -0.055 0.000 1.908 21 A HA -0.408 3.883 4.320 -0.048 0.000 0.218 21 A C 1.568 179.119 177.584 -0.056 0.000 1.181 21 A CA 3.113 55.120 52.037 -0.050 0.000 0.627 21 A CB -0.988 17.989 19.000 -0.039 0.000 0.818 21 A HN 0.320 8.338 8.150 -0.047 0.104 0.445 22 A N -1.339 121.444 122.820 -0.062 0.000 1.873 22 A HA -0.252 4.037 4.320 -0.050 0.000 0.215 22 A C 2.404 179.928 177.584 -0.101 0.000 1.186 22 A CA 2.625 54.623 52.037 -0.066 0.000 0.616 22 A CB -0.356 18.610 19.000 -0.057 0.000 0.823 22 A HN -0.448 7.668 8.150 -0.058 0.000 0.442 23 L N -1.373 119.760 121.223 -0.150 0.000 2.093 23 L HA -0.212 3.982 4.340 -0.243 0.000 0.208 23 L C 1.208 177.878 176.870 -0.333 0.000 1.085 23 L CA 2.569 57.245 54.840 -0.273 0.000 0.755 23 L CB 0.124 41.975 42.059 -0.346 0.000 0.904 23 L HN -0.110 8.042 8.230 -0.130 0.000 0.435 24 L N -6.275 114.823 121.223 -0.208 0.000 2.591 24 L HA 0.010 4.285 4.340 -0.108 0.000 0.228 24 L C -0.818 176.033 176.870 -0.031 0.000 1.133 24 L CA 0.078 54.861 54.840 -0.096 0.000 0.880 24 L CB 0.161 42.212 42.059 -0.014 0.000 1.033 24 L HN 0.005 8.033 8.230 -0.157 0.107 0.450 25 E N -6.913 113.257 120.200 -0.050 0.000 2.637 25 E HA -0.411 3.922 4.350 -0.028 0.000 0.265 25 E C -0.869 175.727 176.600 -0.006 0.000 1.073 25 E CA 0.878 57.266 56.400 -0.021 0.000 0.778 25 E CB -2.459 27.241 29.700 -0.000 0.000 1.362 25 E HN -0.503 7.606 8.360 -0.084 0.201 0.413 26 V N -7.362 112.543 119.914 -0.015 0.000 3.204 26 V HA 0.361 4.483 4.120 0.004 0.000 0.316 26 V C -0.953 175.131 176.094 -0.016 0.000 1.160 26 V CA -2.963 59.331 62.300 -0.010 0.000 1.044 26 V CB 2.429 34.240 31.823 -0.020 0.000 1.136 26 V HN -0.234 7.932 8.190 -0.030 0.007 0.455 27 S N -0.037 115.655 115.700 -0.014 0.000 2.585 27 S HA 0.215 4.680 4.470 -0.007 0.000 0.277 27 S C 0.779 175.359 174.600 -0.034 0.000 1.241 27 S CA -1.128 57.066 58.200 -0.010 0.000 1.041 27 S CB 1.553 64.763 63.200 0.017 0.000 0.987 27 S HN 0.191 8.496 8.310 -0.009 0.000 0.512 28 R N 3.685 124.170 120.500 -0.024 0.000 2.120 28 R HA -0.372 3.943 4.340 -0.043 0.000 0.234 28 R C 1.955 178.233 176.300 -0.037 0.000 1.123 28 R CA 3.701 59.783 56.100 -0.031 0.000 0.975 28 R CB -0.328 29.961 30.300 -0.018 0.000 0.866 28 R HN 0.597 8.859 8.270 -0.013 0.000 0.446 29 Q N -2.187 117.605 119.800 -0.013 0.000 2.226 29 Q HA -0.210 4.141 4.340 0.019 0.000 0.204 29 Q C 1.986 177.946 176.000 -0.066 0.000 0.975 29 Q CA 3.595 59.407 55.803 0.015 0.000 0.866 29 Q CB -0.663 28.121 28.738 0.077 0.000 0.915 29 Q HN 0.514 8.765 8.270 0.001 0.020 0.440 30 T N 2.749 117.182 114.554 -0.202 0.000 2.732 30 T HA -0.292 3.228 4.350 -1.382 0.000 0.261 30 T C 1.672 176.092 174.700 -0.467 0.000 1.040 30 T CA 4.822 66.532 62.100 -0.650 0.000 1.145 30 T CB -0.401 68.186 68.868 -0.469 0.000 0.866 30 T HN -0.456 7.579 8.240 -0.112 0.138 0.427 31 I N 1.011 121.448 120.570 -0.221 0.000 2.252 31 I HA -0.414 3.675 4.170 -0.136 0.000 0.245 31 I C 0.838 176.903 176.117 -0.087 0.000 1.102 31 I CA 1.989 63.212 61.300 -0.128 0.000 1.385 31 I CB 0.021 37.978 38.000 -0.072 0.000 1.064 31 I HN -0.805 7.303 8.210 -0.170 0.000 0.414 32 N N -0.391 118.269 118.700 -0.067 0.000 2.188 32 N HA -0.235 4.656 4.740 -0.018 -0.162 0.184 32 N C 2.330 177.836 175.510 -0.007 0.000 1.018 32 N CA 2.729 55.763 53.050 -0.026 0.000 0.858 32 N CB -0.207 38.275 38.487 -0.009 0.000 0.989 32 N HN 0.311 8.647 8.380 -0.074 0.000 0.426 33 G N -0.409 108.378 108.800 -0.022 0.000 2.422 33 G HA2 -0.223 3.803 3.960 0.109 0.000 0.218 33 G HA3 -0.223 3.884 3.960 0.128 -0.070 0.218 33 G C 1.354 176.299 174.900 0.075 0.000 1.140 33 G CA 1.924 47.065 45.100 0.069 0.000 0.775 33 G HN -0.139 7.915 8.290 -0.078 0.188 0.545 34 I N 1.296 121.854 120.570 -0.019 0.000 2.353 34 I HA -0.326 3.914 4.170 0.116 0.000 0.248 34 I C 2.745 178.897 176.117 0.060 0.000 1.119 34 I CA 1.598 62.926 61.300 0.046 0.000 1.417 34 I CB -1.028 36.984 38.000 0.021 0.000 1.078 34 I HN -0.050 7.982 8.210 -0.121 0.106 0.421 35 E N 0.627 120.841 120.200 0.023 0.000 2.118 35 E HA -0.305 4.049 4.350 0.007 0.000 0.195 35 E C 1.273 177.892 176.600 0.031 0.000 0.992 35 E CA 2.803 59.213 56.400 0.016 0.000 0.804 35 E CB -0.250 29.451 29.700 0.003 0.000 0.741 35 E HN -0.298 8.062 8.360 0.000 0.000 0.458 36 K N -4.655 115.772 120.400 0.045 0.000 2.399 36 K HA 0.174 4.518 4.320 0.041 0.000 0.204 36 K C -1.106 175.537 176.600 0.072 0.000 1.023 36 K CA -1.728 54.589 56.287 0.050 0.000 1.127 36 K CB -0.144 32.383 32.500 0.045 0.000 0.856 36 K HN -0.613 7.644 8.250 0.047 0.021 0.514 37 N N -3.298 115.459 118.700 0.095 0.000 2.701 37 N HA -0.445 4.440 4.740 0.154 -0.053 0.250 37 N C -0.308 175.273 175.510 0.119 0.000 1.046 37 N CA 1.410 54.535 53.050 0.125 0.000 0.733 37 N CB -2.456 36.107 38.487 0.126 0.000 0.973 37 N HN -0.139 8.069 8.380 0.090 0.226 0.541 38 K N -1.715 118.761 120.400 0.127 0.000 2.323 38 K HA -0.071 4.296 4.320 0.079 0.000 0.197 38 K C 0.311 176.992 176.600 0.135 0.000 1.043 38 K CA 0.986 57.338 56.287 0.108 0.000 0.997 38 K CB 0.295 32.852 32.500 0.094 0.000 0.807 38 K HN -0.045 8.280 8.250 0.139 0.009 0.497 39 Y N -0.620 119.701 120.300 0.035 0.000 2.544 39 Y HA -0.204 4.361 4.550 0.025 0.000 0.286 39 Y C -1.090 174.828 175.900 0.030 0.000 1.141 39 Y CA 0.639 58.758 58.100 0.031 0.000 1.299 39 Y CB 0.670 39.153 38.460 0.037 0.000 1.030 39 Y HN -0.593 7.834 8.280 0.294 0.029 0.543 40 N N -1.309 117.496 118.700 0.176 0.000 4.111 40 N HA -0.250 4.557 4.740 0.112 0.000 0.311 40 N C -2.931 172.683 175.510 0.172 0.000 2.201 40 N CA 0.219 53.340 53.050 0.118 0.000 2.853 40 N CB -0.125 38.381 38.487 0.031 0.000 0.348 40 N HN 0.022 8.396 8.380 0.182 0.115 0.660 41 P HA 0.013 4.545 4.420 0.185 0.000 0.263 41 P C -1.536 175.787 177.300 0.039 0.000 1.345 41 P CA 0.205 63.377 63.100 0.120 0.000 1.119 41 P CB -0.360 31.396 31.700 0.093 0.000 1.363 42 S N 4.696 120.460 115.700 0.106 0.000 2.481 42 S HA 0.040 4.516 4.470 0.010 0.000 0.276 42 S C 0.797 175.402 174.600 0.008 0.000 1.247 42 S CA -1.135 57.101 58.200 0.059 0.000 1.053 42 S CB 0.666 63.951 63.200 0.141 0.000 0.925 42 S HN -0.144 8.268 8.310 0.212 0.025 0.491 43 L N 7.777 128.958 121.223 -0.071 0.000 2.217 43 L HA -0.166 4.074 4.340 -0.166 0.000 0.211 43 L C 1.525 178.375 176.870 -0.033 0.000 1.107 43 L CA 2.877 57.644 54.840 -0.122 0.000 0.783 43 L CB -0.044 41.888 42.059 -0.211 0.000 0.919 43 L HN 0.560 8.747 8.230 -0.072 0.000 0.442 44 Q N -0.261 119.533 119.800 -0.009 0.000 2.050 44 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 44 Q C 2.145 178.175 176.000 0.051 0.000 0.980 44 Q CA 3.145 58.956 55.803 0.013 0.000 0.840 44 Q CB -0.214 28.531 28.738 0.013 0.000 0.898 44 Q HN 0.279 8.543 8.270 -0.010 0.000 0.424 45 L N -3.388 117.874 121.223 0.064 0.000 2.131 45 L HA -0.270 4.114 4.340 0.074 0.000 0.210 45 L C 2.316 179.246 176.870 0.100 0.000 1.092 45 L CA 2.547 57.431 54.840 0.073 0.000 0.759 45 L CB -1.721 40.370 42.059 0.054 0.000 0.903 45 L HN -0.087 8.180 8.230 0.062 0.000 0.435 46 A N -0.454 122.439 122.820 0.122 0.000 1.929 46 A HA -0.209 4.246 4.320 0.226 0.000 0.216 46 A C 2.338 180.055 177.584 0.222 0.000 1.176 46 A CA 3.003 55.171 52.037 0.220 0.000 0.628 46 A CB -0.654 18.523 19.000 0.294 0.000 0.816 46 A HN -0.422 7.652 8.150 0.088 0.129 0.444 47 L N -0.751 120.562 121.223 0.151 0.000 2.046 47 L HA -0.327 4.114 4.340 0.168 0.000 0.208 47 L C 1.440 178.409 176.870 0.167 0.000 1.077 47 L CA 3.228 58.149 54.840 0.135 0.000 0.747 47 L CB -0.582 41.509 42.059 0.053 0.000 0.896 47 L HN 0.358 8.445 8.230 0.101 0.203 0.432 48 K N -1.348 119.158 120.400 0.176 0.000 2.097 48 K HA -0.289 4.207 4.320 0.293 0.000 0.206 48 K C 2.417 179.233 176.600 0.360 0.000 1.049 48 K CA 3.227 59.687 56.287 0.288 0.000 0.933 48 K CB -0.624 32.057 32.500 0.300 0.000 0.717 48 K HN -0.426 7.908 8.250 0.140 0.000 0.442 49 I N 0.198 120.916 120.570 0.246 0.000 2.226 49 I HA -0.505 3.795 4.170 0.217 0.000 0.245 49 I C 1.835 178.058 176.117 0.177 0.000 1.100 49 I CA 3.500 64.919 61.300 0.199 0.000 1.374 49 I CB -0.619 37.461 38.000 0.133 0.000 1.057 49 I HN -0.694 7.638 8.210 0.204 0.000 0.413 50 A N -0.089 122.839 122.820 0.181 0.000 1.933 50 A HA -0.342 4.045 4.320 0.112 0.000 0.218 50 A C 1.444 179.109 177.584 0.134 0.000 1.175 50 A CA 3.092 55.221 52.037 0.153 0.000 0.628 50 A CB -0.860 18.257 19.000 0.195 0.000 0.814 50 A HN 0.128 8.300 8.150 0.205 0.101 0.444 51 Y N 0.034 120.330 120.300 -0.008 0.000 2.163 51 Y HA -0.403 4.089 4.550 -0.096 0.000 0.288 51 Y C 1.933 177.715 175.900 -0.198 0.000 1.136 51 Y CA 3.514 61.532 58.100 -0.136 0.000 1.147 51 Y CB 0.205 38.524 38.460 -0.234 0.000 0.987 51 Y HN 0.112 8.364 8.280 0.259 0.183 0.509 52 Y N -4.090 116.109 120.300 -0.168 0.000 2.314 52 Y HA -0.274 3.986 4.550 -0.485 0.000 0.293 52 Y C 1.484 177.294 175.900 -0.149 0.000 1.129 52 Y CA 3.570 61.519 58.100 -0.253 0.000 1.201 52 Y CB 0.182 38.568 38.460 -0.124 0.000 0.999 52 Y HN -0.307 8.023 8.280 0.084 0.000 0.541 53 L N -5.191 116.061 121.223 0.049 0.000 2.554 53 L HA -0.139 4.212 4.340 0.017 0.000 0.226 53 L C -0.209 176.652 176.870 -0.015 0.000 1.137 53 L CA 0.498 55.349 54.840 0.018 0.000 0.863 53 L CB -0.192 41.883 42.059 0.026 0.000 0.985 53 L HN 0.003 8.183 8.230 0.089 0.104 0.451 54 N N -1.179 117.493 118.700 -0.048 0.000 2.642 54 N HA -0.413 4.426 4.740 -0.040 -0.124 0.269 54 N C -1.653 173.857 175.510 0.001 0.000 1.073 54 N CA 0.906 53.929 53.050 -0.045 0.000 0.748 54 N CB -1.230 37.211 38.487 -0.076 0.000 0.894 54 N HN 0.150 8.344 8.380 -0.079 0.139 0.548 55 T N 2.615 117.186 114.554 0.028 0.000 2.916 55 T HA 0.353 4.718 4.350 0.024 0.000 0.298 55 T C -2.690 172.051 174.700 0.069 0.000 1.031 55 T CA -2.400 59.721 62.100 0.034 0.000 0.993 55 T CB 2.280 71.158 68.868 0.018 0.000 1.045 55 T HN 0.088 8.354 8.240 0.043 0.000 0.454 56 P HA 0.065 4.554 4.420 0.114 0.000 0.268 56 P C 0.130 177.525 177.300 0.158 0.000 1.205 56 P CA -0.356 62.809 63.100 0.107 0.000 0.771 56 P CB 0.705 32.458 31.700 0.087 0.000 0.858 57 L N 3.571 124.935 121.223 0.235 0.000 2.043 57 L HA -0.447 4.136 4.340 0.404 0.000 0.212 57 L C 1.910 179.065 176.870 0.475 0.000 1.075 57 L CA 3.961 59.035 54.840 0.390 0.000 0.752 57 L CB -0.612 41.670 42.059 0.371 0.000 0.891 57 L HN 0.318 8.671 8.230 0.205 0.000 0.432 58 E N -2.603 117.820 120.200 0.373 0.000 2.118 58 E HA -0.316 4.033 4.350 -0.152 -0.090 0.195 58 E C 1.399 177.985 176.600 -0.025 0.000 0.992 58 E CA 2.606 59.064 56.400 0.097 0.000 0.804 58 E CB -0.519 29.227 29.700 0.075 0.000 0.741 58 E HN 0.239 8.817 8.360 0.362 -0.001 0.458 59 D N -2.150 118.266 120.400 0.027 0.000 2.149 59 D HA -0.136 4.472 4.640 -0.053 0.000 0.201 59 D C 1.445 177.713 176.300 -0.053 0.000 0.972 59 D CA 2.102 56.088 54.000 -0.023 0.000 0.835 59 D CB 0.215 41.009 40.800 -0.010 0.000 0.966 59 D HN -0.567 7.730 8.370 0.077 0.119 0.476 60 I N -2.716 117.833 120.570 -0.036 0.000 2.233 60 I HA -0.358 3.675 4.170 -0.228 0.000 0.243 60 I C -0.451 175.454 176.117 -0.353 0.000 1.093 60 I CA 3.585 64.750 61.300 -0.225 0.000 1.380 60 I CB 0.750 38.584 38.000 -0.278 0.000 1.067 60 I HN -0.759 7.352 8.210 0.058 0.134 0.413 61 F N -3.878 116.130 119.950 0.097 0.000 2.532 61 F HA 0.709 5.503 4.527 0.083 -0.217 0.321 61 F C -1.545 174.221 175.800 -0.057 0.000 1.089 61 F CA -2.045 56.027 58.000 0.121 0.000 0.926 61 F CB 3.149 42.341 39.000 0.319 0.000 1.168 61 F HN 0.027 8.403 8.300 0.307 0.108 0.459 62 Q N -0.022 119.834 119.800 0.093 0.000 2.307 62 Q HA 0.418 4.408 4.340 -0.583 0.000 0.262 62 Q C -1.246 174.765 176.000 0.018 0.000 0.961 62 Q CA -1.159 54.531 55.803 -0.187 0.000 0.882 62 Q CB 1.912 30.555 28.738 -0.157 0.000 1.264 62 Q HN 0.666 8.927 8.270 0.169 0.110 0.446 63 W N 3.013 124.361 121.300 0.080 0.000 2.329 63 W HA 0.536 5.230 4.660 0.056 0.000 0.312 63 W C -0.826 175.713 176.519 0.034 0.000 1.054 63 W CA -2.454 54.921 57.345 0.050 0.000 1.245 63 W CB 0.864 30.338 29.460 0.024 0.000 1.255 63 W HN 0.368 7.926 8.180 -1.037 0.000 0.436 64 Q N 3.945 123.863 119.800 0.197 0.000 2.347 64 Q HA 0.454 4.854 4.340 0.100 0.000 0.262 64 Q C -1.292 174.786 176.000 0.131 0.000 0.980 64 Q CA -3.277 52.599 55.803 0.122 0.000 0.867 64 Q CB 1.604 30.384 28.738 0.070 0.000 1.242 64 Q HN 0.836 9.222 8.270 0.194 0.000 0.453 65 P HA 0.035 4.506 4.420 0.085 0.000 0.269 65 P C -1.646 175.689 177.300 0.057 0.000 1.601 65 P CA -0.078 63.074 63.100 0.087 0.000 0.831 65 P CB -0.777 30.973 31.700 0.083 0.000 1.688 66 E N 0.000 120.234 120.200 0.056 0.000 2.725 66 E HA 0.000 4.371 4.350 0.035 0.000 0.291 66 E CA 0.000 56.425 56.400 0.041 0.000 0.976 66 E CB 0.000 29.723 29.700 0.039 0.000 0.812 66 E HN 0.000 8.241 8.360 0.070 0.161 0.440