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 2kge_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATLLTTDDL RRALVESAGE TDGTDLSGDF LDLRFEDIGY DSLALMETAA DATA SEQUENCE RLESRYGVSI PDDVAGRVDT PRELLDLING ALAEAA 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 0.004 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 A N 0.776 123.604 122.820 0.012 0.000 6.702 2 A HA -0.090 4.243 4.320 0.022 0.000 0.279 2 A C -1.131 176.464 177.584 0.017 0.000 2.141 2 A CA 0.361 52.405 52.037 0.012 0.000 0.658 2 A CB -0.419 18.580 19.000 -0.003 0.000 1.332 2 A HN -0.093 8.066 8.150 0.016 0.000 0.388 3 T N 1.044 115.605 114.554 0.013 0.000 2.930 3 T HA 0.208 4.571 4.350 0.021 0.000 0.313 3 T C -0.859 173.783 174.700 -0.096 0.000 1.019 3 T CA -0.203 61.906 62.100 0.015 0.000 1.004 3 T CB -0.279 68.668 68.868 0.132 0.000 0.987 3 T HN 0.168 8.411 8.240 0.004 0.000 0.456 4 L N 4.462 125.630 121.223 -0.092 0.000 2.358 4 L HA 0.260 4.480 4.340 -0.200 0.000 0.268 4 L C -0.389 176.388 176.870 -0.155 0.000 1.032 4 L CA -1.849 52.906 54.840 -0.141 0.000 0.805 4 L CB 2.073 44.082 42.059 -0.083 0.000 1.253 4 L HN 0.211 8.414 8.230 -0.045 0.000 0.452 5 L N 0.799 121.918 121.223 -0.173 0.000 2.305 5 L HA -0.019 4.382 4.340 -0.101 -0.122 0.281 5 L C 0.254 177.099 176.870 -0.041 0.000 1.085 5 L CA -0.207 54.566 54.840 -0.113 0.000 0.813 5 L CB -0.081 41.912 42.059 -0.110 0.000 1.157 5 L HN 0.554 9.151 8.230 -0.173 -0.471 0.436 6 T N 0.593 115.150 114.554 0.005 0.000 2.867 6 T HA 0.267 4.614 4.350 -0.005 0.000 0.286 6 T C 1.139 175.875 174.700 0.061 0.000 1.022 6 T CA -1.134 60.978 62.100 0.021 0.000 0.933 6 T CB 1.452 70.341 68.868 0.034 0.000 1.280 6 T HN 0.873 9.585 8.240 0.023 -0.458 0.566 7 T N -4.050 110.552 114.554 0.080 0.000 2.951 7 T HA -0.181 4.279 4.350 0.184 0.000 0.268 7 T C 1.564 176.434 174.700 0.284 0.000 1.073 7 T CA 4.133 66.351 62.100 0.197 0.000 1.134 7 T CB -0.734 68.232 68.868 0.164 0.000 0.884 7 T HN 0.238 8.510 8.240 0.053 0.000 0.479 8 D N 2.632 123.124 120.400 0.153 0.000 2.137 8 D HA -0.211 4.487 4.640 0.098 0.000 0.202 8 D C 1.478 177.845 176.300 0.111 0.000 0.970 8 D CA 4.808 58.874 54.000 0.110 0.000 0.837 8 D CB -0.109 40.735 40.800 0.073 0.000 0.981 8 D HN -0.681 7.728 8.370 0.114 0.029 0.475 9 D N 0.204 120.677 120.400 0.120 0.000 2.092 9 D HA -0.299 4.417 4.640 0.126 0.000 0.193 9 D C 1.992 178.381 176.300 0.148 0.000 0.994 9 D CA 3.627 57.705 54.000 0.130 0.000 0.828 9 D CB 0.155 41.028 40.800 0.122 0.000 0.963 9 D HN -0.807 7.628 8.370 0.110 0.000 0.450 10 L N -0.751 120.586 121.223 0.191 0.000 2.093 10 L HA -0.210 4.241 4.340 0.185 0.000 0.208 10 L C 0.935 177.936 176.870 0.218 0.000 1.085 10 L CA 2.396 57.386 54.840 0.249 0.000 0.755 10 L CB -0.163 42.093 42.059 0.328 0.000 0.904 10 L HN -0.609 7.735 8.230 0.191 0.000 0.435 11 R N -1.021 119.568 120.500 0.148 0.000 2.083 11 R HA -0.468 3.505 4.340 -0.611 0.000 0.237 11 R C 2.060 178.306 176.300 -0.091 0.000 1.137 11 R CA 3.806 59.770 56.100 -0.227 0.000 0.951 11 R CB -0.359 29.796 30.300 -0.241 0.000 0.851 11 R HN -0.557 7.871 8.270 0.263 0.000 0.434 12 R N -2.397 118.104 120.500 0.003 0.000 2.091 12 R HA -0.324 4.016 4.340 0.001 0.000 0.238 12 R C 2.117 178.442 176.300 0.041 0.000 1.136 12 R CA 3.420 59.533 56.100 0.021 0.000 0.959 12 R CB -0.377 29.949 30.300 0.043 0.000 0.856 12 R HN -0.014 8.279 8.270 0.038 0.000 0.437 13 A N 0.132 122.995 122.820 0.071 0.000 1.865 13 A HA -0.308 4.059 4.320 0.078 0.000 0.217 13 A C 2.091 179.734 177.584 0.099 0.000 1.191 13 A CA 3.138 55.228 52.037 0.088 0.000 0.623 13 A CB -0.622 18.445 19.000 0.112 0.000 0.826 13 A HN -0.636 7.474 8.150 0.085 0.091 0.444 14 L N -1.516 119.768 121.223 0.102 0.000 1.989 14 L HA -0.312 4.204 4.340 0.294 0.000 0.211 14 L C 2.720 179.703 176.870 0.187 0.000 1.071 14 L CA 3.510 58.458 54.840 0.181 0.000 0.749 14 L CB -0.524 41.560 42.059 0.042 0.000 0.890 14 L HN -0.462 7.813 8.230 0.075 0.000 0.431 15 V N 0.253 120.210 119.914 0.072 0.000 2.255 15 V HA -0.498 3.665 4.120 0.071 0.000 0.247 15 V C 2.498 178.619 176.094 0.045 0.000 1.051 15 V CA 4.583 66.912 62.300 0.048 0.000 1.018 15 V CB -0.443 31.378 31.823 -0.003 0.000 0.641 15 V HN 0.213 8.412 8.190 0.014 0.000 0.445 16 E N -1.293 118.930 120.200 0.038 0.000 2.110 16 E HA -0.279 4.211 4.350 0.018 -0.129 0.193 16 E C 2.716 179.332 176.600 0.027 0.000 0.988 16 E CA 2.268 58.685 56.400 0.028 0.000 0.804 16 E CB -0.585 29.132 29.700 0.028 0.000 0.745 16 E HN 0.319 8.591 8.360 0.039 0.111 0.458 17 S N -1.355 114.372 115.700 0.046 0.000 2.387 17 S HA -0.243 4.236 4.470 0.016 0.000 0.226 17 S C 1.502 176.097 174.600 -0.009 0.000 1.026 17 S CA 2.259 60.477 58.200 0.030 0.000 0.972 17 S CB 0.026 63.263 63.200 0.062 0.000 0.814 17 S HN -0.296 8.043 8.310 0.070 0.013 0.477 18 A N -1.041 121.776 122.820 -0.006 0.000 1.968 18 A HA -0.004 4.227 4.320 -0.148 0.000 0.217 18 A C 0.653 178.209 177.584 -0.047 0.000 1.169 18 A CA 1.506 53.496 52.037 -0.078 0.000 0.638 18 A CB 0.617 19.571 19.000 -0.077 0.000 0.812 18 A HN -0.193 7.990 8.150 0.054 0.000 0.446 19 G N -1.176 107.615 108.800 -0.015 0.000 1.924 19 G HA2 -0.105 3.847 3.960 -0.014 0.000 0.077 19 G HA3 -0.105 3.955 3.960 -0.019 -0.111 0.077 19 G C -2.340 172.559 174.900 -0.003 0.000 1.448 19 G CA 0.186 45.278 45.100 -0.013 0.000 1.087 19 G HN -0.240 8.051 8.290 0.002 0.000 0.304 20 E N 2.809 123.008 120.200 -0.002 0.000 2.639 20 E HA 0.382 4.734 4.350 0.003 0.000 0.378 20 E C -1.907 174.694 176.600 0.001 0.000 1.002 20 E CA 0.016 56.417 56.400 0.000 0.000 0.747 20 E CB 2.011 31.710 29.700 -0.002 0.000 1.571 20 E HN 0.631 9.492 8.360 -0.005 -0.504 0.382 21 T N -1.258 113.298 114.554 0.004 0.000 3.795 21 T HA -0.379 3.974 4.350 0.006 0.000 0.370 21 T C 0.342 175.046 174.700 0.006 0.000 0.761 21 T CA 0.804 62.906 62.100 0.003 0.000 1.923 21 T CB -1.577 67.289 68.868 -0.003 0.000 1.795 21 T HN 0.224 8.467 8.240 0.006 0.000 0.762 22 D N 3.246 123.652 120.400 0.009 0.000 2.504 22 D HA -0.095 4.545 4.640 0.001 0.000 0.243 22 D C 0.641 176.949 176.300 0.013 0.000 1.203 22 D CA 0.506 54.508 54.000 0.004 0.000 0.847 22 D CB -1.396 39.398 40.800 -0.009 0.000 0.973 22 D HN -0.009 8.368 8.370 0.013 0.000 0.490 23 G N -1.766 107.045 108.800 0.019 0.000 2.195 23 G HA2 -0.302 3.670 3.960 0.019 0.000 0.224 23 G HA3 -0.302 3.675 3.960 0.027 0.000 0.224 23 G C -0.739 174.187 174.900 0.043 0.000 0.990 23 G CA -0.112 45.004 45.100 0.026 0.000 0.639 23 G HN -0.325 7.852 8.290 0.014 0.121 0.514 24 T N -0.261 114.327 114.554 0.057 0.000 3.182 24 T HA -0.099 4.326 4.350 0.125 0.000 0.274 24 T C -1.104 173.604 174.700 0.012 0.000 0.997 24 T CA -0.290 61.863 62.100 0.087 0.000 1.082 24 T CB -0.964 67.995 68.868 0.152 0.000 1.005 24 T HN -0.229 8.025 8.240 0.046 0.014 0.688 25 D N 6.222 126.619 120.400 -0.005 0.000 2.443 25 D HA 0.142 4.752 4.640 -0.049 0.000 0.221 25 D C -0.877 175.373 176.300 -0.083 0.000 1.097 25 D CA 0.067 54.044 54.000 -0.038 0.000 0.865 25 D CB 0.453 41.245 40.800 -0.013 0.000 1.034 25 D HN -0.336 8.044 8.370 0.017 0.000 0.511 26 L N 2.241 123.353 121.223 -0.185 0.000 2.910 26 L HA 0.319 4.543 4.340 -0.193 0.000 0.252 26 L C -0.219 176.535 176.870 -0.193 0.000 1.195 26 L CA -1.428 53.196 54.840 -0.360 0.000 1.003 26 L CB -0.685 40.758 42.059 -1.026 0.000 1.328 26 L HN 0.120 8.243 8.230 -0.179 0.000 0.540 27 S N 0.689 116.344 115.700 -0.075 0.000 2.546 27 S HA -0.125 4.333 4.470 -0.019 0.000 0.290 27 S C 0.854 175.485 174.600 0.051 0.000 1.262 27 S CA 1.673 59.866 58.200 -0.012 0.000 1.083 27 S CB 0.053 63.248 63.200 -0.009 0.000 0.859 27 S HN -0.292 7.883 8.310 -0.073 0.091 0.495 28 G N 7.051 115.897 108.800 0.078 0.000 2.527 28 G HA2 -0.425 3.580 3.960 0.076 0.000 0.262 28 G HA3 -0.425 3.578 3.960 0.071 0.000 0.262 28 G C -1.845 173.161 174.900 0.176 0.000 1.153 28 G CA 0.010 45.167 45.100 0.096 0.000 0.954 28 G HN 0.275 8.601 8.290 0.061 0.000 0.552 29 D N 2.755 123.233 120.400 0.131 0.000 2.177 29 D HA 0.094 4.787 4.640 0.089 0.000 0.247 29 D C -0.644 175.758 176.300 0.170 0.000 1.063 29 D CA -0.605 53.453 54.000 0.097 0.000 0.867 29 D CB 1.108 41.905 40.800 -0.006 0.000 1.168 29 D HN 0.103 8.524 8.370 0.086 0.000 0.445 30 F N -0.197 119.715 119.950 -0.063 0.000 2.837 30 F HA 0.312 4.786 4.527 -0.088 0.000 0.328 30 F C -1.485 174.236 175.800 -0.132 0.000 1.173 30 F CA -1.997 55.947 58.000 -0.094 0.000 1.160 30 F CB -0.509 38.435 39.000 -0.094 0.000 1.115 30 F HN 0.030 8.128 8.300 -0.337 0.000 0.512 31 L N 2.433 123.423 121.223 -0.388 0.000 2.240 31 L HA -0.162 3.963 4.340 -0.475 -0.070 0.211 31 L C 0.823 177.559 176.870 -0.223 0.000 1.106 31 L CA 2.460 57.076 54.840 -0.372 0.000 0.793 31 L CB -0.145 41.719 42.059 -0.325 0.000 0.927 31 L HN -0.717 7.566 8.230 -0.301 -0.233 0.446 32 D N -2.101 118.207 120.400 -0.152 0.000 2.358 32 D HA 0.043 4.614 4.640 -0.115 0.000 0.224 32 D C -0.568 175.672 176.300 -0.100 0.000 1.123 32 D CA -0.396 53.538 54.000 -0.109 0.000 0.833 32 D CB 0.228 40.982 40.800 -0.076 0.000 0.946 32 D HN -0.496 7.762 8.370 -0.132 0.033 0.505 33 L N -2.994 118.153 121.223 -0.127 0.000 2.569 33 L HA 0.146 4.435 4.340 -0.085 0.000 0.247 33 L C -0.752 175.994 176.870 -0.208 0.000 1.135 33 L CA -0.842 53.922 54.840 -0.127 0.000 0.812 33 L CB 1.660 43.660 42.059 -0.098 0.000 1.431 33 L HN -0.968 7.059 8.230 -0.152 0.112 0.499 34 R N -4.706 115.674 120.500 -0.200 0.000 2.795 34 R HA 0.388 4.697 4.340 -0.301 -0.149 0.275 34 R C 1.003 177.174 176.300 -0.216 0.000 0.981 34 R CA -1.399 54.573 56.100 -0.214 0.000 0.917 34 R CB 3.029 33.288 30.300 -0.068 0.000 1.202 34 R HN -0.251 7.935 8.270 -0.141 0.000 0.469 35 F N 1.249 121.205 119.950 0.009 0.000 2.146 35 F HA -0.288 4.217 4.527 -0.036 0.000 0.298 35 F C 1.927 177.788 175.800 0.101 0.000 1.096 35 F CA 4.135 62.152 58.000 0.029 0.000 1.275 35 F CB -0.091 38.935 39.000 0.043 0.000 1.008 35 F HN 0.935 9.084 8.300 -0.082 0.101 0.480 36 E N 0.138 120.481 120.200 0.239 0.000 2.110 36 E HA -0.355 4.108 4.350 0.188 0.000 0.193 36 E C 2.271 178.947 176.600 0.128 0.000 0.988 36 E CA 2.839 59.339 56.400 0.167 0.000 0.804 36 E CB -0.749 29.018 29.700 0.112 0.000 0.745 36 E HN 0.137 8.628 8.360 0.218 0.000 0.458 37 D N -1.210 119.243 120.400 0.088 0.000 2.218 37 D HA -0.224 4.447 4.640 0.052 0.000 0.204 37 D C 1.092 177.440 176.300 0.080 0.000 0.976 37 D CA 2.351 56.385 54.000 0.056 0.000 0.853 37 D CB -0.080 40.727 40.800 0.011 0.000 0.939 37 D HN 0.333 8.656 8.370 0.072 0.090 0.481 38 I N -9.119 111.529 120.570 0.130 0.000 3.941 38 I HA 0.361 4.613 4.170 0.136 0.000 0.335 38 I C -0.280 176.047 176.117 0.351 0.000 1.402 38 I CA -1.047 60.370 61.300 0.194 0.000 1.112 38 I CB 0.087 38.162 38.000 0.126 0.000 1.043 38 I HN -0.995 7.150 8.210 0.140 0.149 0.395 39 G N -0.182 108.785 108.800 0.279 0.000 2.289 39 G HA2 -0.404 3.643 3.960 0.144 0.000 0.280 39 G HA3 -0.404 3.635 3.960 0.130 0.000 0.280 39 G C -0.909 174.119 174.900 0.212 0.000 1.089 39 G CA 0.448 45.669 45.100 0.200 0.000 0.939 39 G HN -0.503 7.723 8.290 0.224 0.199 0.499 40 Y N -0.783 119.589 120.300 0.121 0.000 2.429 40 Y HA 0.111 4.691 4.550 0.049 0.000 0.342 40 Y C -1.131 174.793 175.900 0.040 0.000 1.004 40 Y CA -0.710 57.443 58.100 0.088 0.000 1.075 40 Y CB 2.162 40.715 38.460 0.156 0.000 1.214 40 Y HN -0.024 8.434 8.280 0.474 0.106 0.455 41 D N 2.271 122.716 120.400 0.074 0.000 2.385 41 D HA 0.311 4.984 4.640 0.054 0.000 0.254 41 D C 0.694 176.988 176.300 -0.010 0.000 1.053 41 D CA -0.653 53.365 54.000 0.029 0.000 0.992 41 D CB 3.361 44.155 40.800 -0.009 0.000 1.145 41 D HN 0.230 8.587 8.370 -0.021 0.000 0.523 42 S N 0.049 115.733 115.700 -0.027 0.000 2.423 42 S HA -0.225 4.175 4.470 -0.117 0.000 0.231 42 S C 2.071 176.640 174.600 -0.053 0.000 1.014 42 S CA 2.610 60.773 58.200 -0.061 0.000 0.965 42 S CB -0.256 62.922 63.200 -0.036 0.000 0.785 42 S HN 0.386 8.691 8.310 -0.008 0.000 0.495 43 L N 1.621 122.823 121.223 -0.036 0.000 2.042 43 L HA -0.253 4.070 4.340 -0.028 0.000 0.210 43 L C 1.242 178.090 176.870 -0.037 0.000 1.076 43 L CA 2.603 57.422 54.840 -0.034 0.000 0.749 43 L CB -0.545 41.494 42.059 -0.033 0.000 0.893 43 L HN -0.063 8.121 8.230 -0.029 0.028 0.432 44 A N -2.471 120.322 122.820 -0.045 0.000 2.016 44 A HA -0.175 4.122 4.320 -0.038 0.000 0.217 44 A C 2.189 179.780 177.584 0.012 0.000 1.162 44 A CA 2.330 54.347 52.037 -0.033 0.000 0.662 44 A CB -0.604 18.328 19.000 -0.114 0.000 0.812 44 A HN -0.602 7.512 8.150 -0.050 0.006 0.450 45 L N -1.183 120.015 121.223 -0.041 0.000 2.093 45 L HA -0.339 3.940 4.340 -0.102 0.000 0.208 45 L C 2.219 179.056 176.870 -0.055 0.000 1.085 45 L CA 2.649 57.420 54.840 -0.115 0.000 0.755 45 L CB -0.558 41.336 42.059 -0.275 0.000 0.904 45 L HN -0.640 7.417 8.230 -0.059 0.138 0.435 46 M N -1.526 118.051 119.600 -0.039 0.000 2.065 46 M HA -0.459 4.011 4.480 -0.017 0.000 0.259 46 M C 2.387 178.686 176.300 -0.001 0.000 1.069 46 M CA 2.490 57.779 55.300 -0.018 0.000 1.110 46 M CB -1.668 30.922 32.600 -0.016 0.000 1.328 46 M HN 0.259 8.522 8.290 -0.046 0.000 0.405 47 E N -1.019 119.181 120.200 0.000 0.000 2.085 47 E HA -0.302 4.054 4.350 0.010 0.000 0.194 47 E C 2.917 179.535 176.600 0.031 0.000 0.994 47 E CA 3.052 59.459 56.400 0.012 0.000 0.801 47 E CB -0.613 29.090 29.700 0.004 0.000 0.743 47 E HN -0.560 7.795 8.360 -0.008 0.000 0.453 48 T N 1.666 116.245 114.554 0.042 0.000 2.622 48 T HA -0.328 4.070 4.350 0.080 0.000 0.266 48 T C 1.774 176.510 174.700 0.061 0.000 1.047 48 T CA 4.338 66.478 62.100 0.066 0.000 1.159 48 T CB -0.263 68.650 68.868 0.075 0.000 0.863 48 T HN 0.093 8.171 8.240 0.033 0.183 0.422 49 A N 0.306 123.151 122.820 0.041 0.000 1.858 49 A HA -0.282 4.075 4.320 0.061 0.000 0.216 49 A C 1.773 179.389 177.584 0.055 0.000 1.190 49 A CA 2.994 55.059 52.037 0.047 0.000 0.617 49 A CB -0.829 18.186 19.000 0.025 0.000 0.827 49 A HN 0.137 8.299 8.150 0.021 0.000 0.443 50 A N -0.962 121.881 122.820 0.038 0.000 1.917 50 A HA -0.342 4.139 4.320 0.034 -0.140 0.219 50 A C 1.840 179.449 177.584 0.042 0.000 1.182 50 A CA 2.994 55.051 52.037 0.035 0.000 0.633 50 A CB -0.798 18.215 19.000 0.021 0.000 0.819 50 A HN 0.549 8.607 8.150 0.028 0.108 0.448 51 R N -2.235 118.293 120.500 0.047 0.000 2.092 51 R HA -0.245 4.112 4.340 0.027 0.000 0.231 51 R C 2.437 178.777 176.300 0.067 0.000 1.119 51 R CA 3.195 59.322 56.100 0.045 0.000 0.970 51 R CB -0.054 30.274 30.300 0.046 0.000 0.864 51 R HN -0.536 7.746 8.270 0.047 0.016 0.440 52 L N -1.692 119.601 121.223 0.117 0.000 2.127 52 L HA -0.228 4.253 4.340 0.235 0.000 0.203 52 L C 1.705 178.725 176.870 0.251 0.000 1.080 52 L CA 2.497 57.474 54.840 0.229 0.000 0.768 52 L CB -0.211 41.996 42.059 0.246 0.000 0.924 52 L HN -0.400 7.781 8.230 0.104 0.111 0.444 53 E N 0.471 120.760 120.200 0.149 0.000 2.070 53 E HA -0.456 3.980 4.350 0.143 0.000 0.197 53 E C 2.919 179.570 176.600 0.086 0.000 1.004 53 E CA 3.690 60.160 56.400 0.116 0.000 0.805 53 E CB -0.302 29.438 29.700 0.068 0.000 0.744 53 E HN 0.663 8.975 8.360 0.115 0.116 0.451 54 S N -1.774 113.954 115.700 0.047 0.000 2.382 54 S HA -0.285 4.193 4.470 0.013 0.000 0.228 54 S C 1.078 175.659 174.600 -0.032 0.000 1.027 54 S CA 3.760 61.965 58.200 0.009 0.000 0.991 54 S CB -0.083 63.117 63.200 -0.000 0.000 0.823 54 S HN -0.032 8.308 8.310 0.050 0.000 0.469 55 R N -0.027 120.421 120.500 -0.087 0.000 2.062 55 R HA -0.175 4.048 4.340 -0.195 0.000 0.229 55 R C 1.576 177.691 176.300 -0.308 0.000 1.128 55 R CA 2.306 58.246 56.100 -0.267 0.000 0.960 55 R CB 0.112 30.120 30.300 -0.487 0.000 0.855 55 R HN -0.731 7.425 8.270 -0.039 0.091 0.432 56 Y N -4.616 115.691 120.300 0.012 0.000 2.523 56 Y HA -0.074 4.482 4.550 0.011 0.000 0.279 56 Y C 0.171 176.076 175.900 0.009 0.000 1.139 56 Y CA 0.343 58.450 58.100 0.011 0.000 1.296 56 Y CB 0.504 38.972 38.460 0.014 0.000 1.045 56 Y HN -0.328 7.975 8.280 0.039 0.000 0.538 57 G N -0.320 108.545 108.800 0.108 0.000 2.212 57 G HA2 -0.258 3.728 3.960 0.044 0.000 0.255 57 G HA3 -0.258 3.736 3.960 0.057 0.000 0.255 57 G C -0.428 174.517 174.900 0.074 0.000 1.062 57 G CA -0.044 45.097 45.100 0.068 0.000 0.815 57 G HN -0.242 8.055 8.290 0.085 0.044 0.497 58 V N -3.477 116.491 119.914 0.090 0.000 3.234 58 V HA 0.456 4.607 4.120 0.052 0.000 0.317 58 V C -1.739 174.384 176.094 0.049 0.000 1.147 58 V CA -2.386 59.954 62.300 0.066 0.000 1.037 58 V CB 2.436 34.299 31.823 0.066 0.000 1.148 58 V HN -0.406 7.851 8.190 0.112 0.000 0.455 59 S N -0.774 114.948 115.700 0.035 0.000 2.689 59 S HA 0.323 5.034 4.470 0.029 -0.224 0.274 59 S C -1.531 173.082 174.600 0.021 0.000 1.176 59 S CA -0.846 57.370 58.200 0.027 0.000 1.014 59 S CB 2.121 65.334 63.200 0.021 0.000 1.071 59 S HN -0.251 8.078 8.310 0.031 0.000 0.478 60 I N 4.627 125.208 120.570 0.019 0.000 2.436 60 I HA 0.353 4.530 4.170 0.012 0.000 0.289 60 I C -2.429 173.695 176.117 0.011 0.000 1.010 60 I CA -2.901 58.408 61.300 0.014 0.000 1.098 60 I CB 1.864 39.873 38.000 0.015 0.000 1.266 60 I HN 0.769 9.456 8.210 0.022 -0.463 0.434 61 P HA 0.054 4.478 4.420 0.006 0.000 0.264 61 P C -0.317 176.985 177.300 0.003 0.000 1.183 61 P CA -0.119 62.984 63.100 0.006 0.000 0.763 61 P CB 0.692 32.395 31.700 0.005 0.000 0.807 62 D N 2.953 123.354 120.400 0.002 0.000 2.149 62 D HA -0.365 4.273 4.640 -0.004 0.000 0.198 62 D C 1.511 177.809 176.300 -0.004 0.000 0.990 62 D CA 4.231 58.229 54.000 -0.002 0.000 0.839 62 D CB -0.074 40.725 40.800 -0.003 0.000 0.948 62 D HN 0.401 8.772 8.370 0.002 0.000 0.460 63 D N -3.269 117.131 120.400 -0.001 0.000 2.218 63 D HA -0.216 4.424 4.640 -0.001 0.000 0.204 63 D C 0.842 177.143 176.300 0.002 0.000 0.976 63 D CA 2.531 56.531 54.000 0.000 0.000 0.853 63 D CB -0.566 40.235 40.800 0.002 0.000 0.939 63 D HN 0.353 8.711 8.370 0.000 0.012 0.481 64 V N -0.045 119.870 119.914 0.003 0.000 2.725 64 V HA -0.133 3.992 4.120 0.008 0.000 0.247 64 V C 1.784 177.880 176.094 0.004 0.000 1.058 64 V CA 1.089 63.393 62.300 0.006 0.000 1.080 64 V CB 0.263 32.090 31.823 0.007 0.000 0.713 64 V HN -0.517 7.517 8.190 0.002 0.158 0.465 65 A N 1.316 124.134 122.820 -0.003 0.000 1.877 65 A HA -0.202 4.113 4.320 -0.008 0.000 0.216 65 A C 0.787 178.349 177.584 -0.036 0.000 1.186 65 A CA 2.577 54.605 52.037 -0.015 0.000 0.620 65 A CB -0.134 18.856 19.000 -0.017 0.000 0.822 65 A HN 0.233 8.304 8.150 -0.002 0.078 0.443 66 G N -4.750 104.032 108.800 -0.031 0.000 3.574 66 G HA2 0.048 3.964 3.960 -0.074 0.000 0.262 66 G HA3 0.048 3.989 3.960 -0.031 0.000 0.262 66 G C -1.217 173.676 174.900 -0.012 0.000 1.231 66 G CA -0.445 44.632 45.100 -0.038 0.000 1.608 66 G HN -0.175 8.103 8.290 -0.020 0.000 0.628 67 R N 0.101 120.602 120.500 0.002 0.000 2.582 67 R HA 0.152 4.508 4.340 0.027 0.000 0.285 67 R C -0.490 175.845 176.300 0.059 0.000 0.940 67 R CA -0.255 55.861 56.100 0.026 0.000 1.072 67 R CB 2.329 32.642 30.300 0.021 0.000 1.527 67 R HN -0.285 7.870 8.270 -0.005 0.113 0.538 68 V N -0.154 119.806 119.914 0.078 0.000 2.508 68 V HA -0.039 4.157 4.120 0.127 0.000 0.281 68 V C -0.718 175.563 176.094 0.311 0.000 1.041 68 V CA 0.229 62.633 62.300 0.172 0.000 1.016 68 V CB 0.619 32.579 31.823 0.228 0.000 0.984 68 V HN -0.817 7.395 8.190 0.037 0.000 0.478 69 D N 4.783 125.322 120.400 0.232 0.000 2.277 69 D HA 0.037 4.863 4.640 0.310 0.000 0.209 69 D C -0.545 175.807 176.300 0.087 0.000 0.970 69 D CA 1.471 55.601 54.000 0.216 0.000 0.874 69 D CB 0.955 41.809 40.800 0.091 0.000 0.982 69 D HN 0.487 8.944 8.370 0.145 0.000 0.504 70 T N -5.917 108.626 114.554 -0.019 0.000 2.855 70 T HA 0.689 4.876 4.350 -0.465 -0.116 0.281 70 T C -1.587 172.910 174.700 -0.338 0.000 1.007 70 T CA -3.904 58.030 62.100 -0.277 0.000 1.009 70 T CB 2.248 71.020 68.868 -0.159 0.000 0.983 70 T HN -0.575 7.705 8.240 0.067 0.000 0.455 71 P HA -0.223 4.258 4.420 0.102 0.000 0.219 71 P C 0.738 177.938 177.300 -0.168 0.000 1.146 71 P CA 2.316 65.233 63.100 -0.306 0.000 0.808 71 P CB -0.006 31.544 31.700 -0.249 0.000 0.779 72 R N -2.117 118.240 120.500 -0.239 0.000 2.083 72 R HA -0.444 3.742 4.340 -0.257 0.000 0.237 72 R C 1.386 177.630 176.300 -0.093 0.000 1.137 72 R CA 3.878 59.862 56.100 -0.193 0.000 0.951 72 R CB -0.412 29.785 30.300 -0.171 0.000 0.851 72 R HN -0.459 7.616 8.270 -0.281 0.026 0.434 73 E N -1.433 118.744 120.200 -0.039 0.000 2.274 73 E HA -0.215 4.125 4.350 -0.017 0.000 0.194 73 E C 2.494 179.121 176.600 0.046 0.000 0.996 73 E CA 2.074 58.477 56.400 0.007 0.000 0.840 73 E CB -0.691 29.025 29.700 0.026 0.000 0.772 73 E HN -0.534 7.704 8.360 -0.049 0.092 0.491 74 L N 1.105 122.392 121.223 0.106 0.000 2.027 74 L HA -0.288 4.113 4.340 0.101 0.000 0.206 74 L C 1.439 178.343 176.870 0.058 0.000 1.074 74 L CA 3.032 57.949 54.840 0.128 0.000 0.745 74 L CB -0.094 42.129 42.059 0.272 0.000 0.898 74 L HN -0.665 7.516 8.230 0.125 0.124 0.433 75 L N -0.419 120.816 121.223 0.020 0.000 2.017 75 L HA -0.446 3.891 4.340 -0.005 0.000 0.208 75 L C 0.983 177.830 176.870 -0.039 0.000 1.073 75 L CA 3.601 58.424 54.840 -0.027 0.000 0.745 75 L CB -0.566 41.432 42.059 -0.102 0.000 0.894 75 L HN 0.159 8.396 8.230 0.012 0.000 0.432 76 D N -0.967 119.408 120.400 -0.041 0.000 2.104 76 D HA -0.365 4.246 4.640 -0.048 0.000 0.194 76 D C 2.533 178.819 176.300 -0.024 0.000 0.994 76 D CA 3.973 57.950 54.000 -0.038 0.000 0.830 76 D CB 0.348 41.127 40.800 -0.035 0.000 0.959 76 D HN 0.120 8.351 8.370 -0.046 0.111 0.452 77 L N 0.034 121.252 121.223 -0.008 0.000 1.994 77 L HA -0.346 3.992 4.340 -0.004 0.000 0.208 77 L C 1.567 178.431 176.870 -0.010 0.000 1.071 77 L CA 3.045 57.884 54.840 -0.002 0.000 0.745 77 L CB -0.181 41.887 42.059 0.014 0.000 0.892 77 L HN -0.085 8.028 8.230 0.001 0.118 0.431 78 I N -1.127 119.436 120.570 -0.012 0.000 2.252 78 I HA -0.643 3.519 4.170 -0.014 0.000 0.245 78 I C 1.959 178.041 176.117 -0.059 0.000 1.102 78 I CA 4.399 65.683 61.300 -0.027 0.000 1.385 78 I CB -0.617 37.368 38.000 -0.026 0.000 1.064 78 I HN 0.091 8.299 8.210 -0.003 0.000 0.414 79 N N -0.088 118.571 118.700 -0.068 0.000 2.289 79 N HA -0.261 4.412 4.740 -0.111 0.000 0.184 79 N C 2.704 178.181 175.510 -0.055 0.000 1.016 79 N CA 3.031 56.033 53.050 -0.080 0.000 0.872 79 N CB -0.708 37.734 38.487 -0.076 0.000 0.973 79 N HN 0.458 8.804 8.380 -0.057 0.000 0.433 80 G N -0.258 108.519 108.800 -0.038 0.000 2.404 80 G HA2 -0.210 3.734 3.960 -0.026 0.000 0.215 80 G HA3 -0.210 3.738 3.960 -0.020 0.000 0.215 80 G C 0.592 175.479 174.900 -0.021 0.000 1.174 80 G CA 1.701 46.786 45.100 -0.026 0.000 0.780 80 G HN 0.104 8.250 8.290 -0.036 0.122 0.537 81 A N 1.367 124.176 122.820 -0.019 0.000 1.969 81 A HA -0.296 4.022 4.320 -0.004 0.000 0.218 81 A C 1.973 179.549 177.584 -0.012 0.000 1.169 81 A CA 2.468 54.500 52.037 -0.009 0.000 0.635 81 A CB -0.323 18.677 19.000 -0.001 0.000 0.810 81 A HN -0.359 7.703 8.150 -0.021 0.076 0.445 82 L N -3.034 118.168 121.223 -0.035 0.000 2.083 82 L HA -0.340 3.988 4.340 -0.020 0.000 0.209 82 L C 2.483 179.338 176.870 -0.026 0.000 1.083 82 L CA 2.707 57.521 54.840 -0.044 0.000 0.752 82 L CB -0.305 41.686 42.059 -0.112 0.000 0.899 82 L HN 0.265 8.275 8.230 -0.048 0.191 0.433 83 A N -2.670 120.134 122.820 -0.027 0.000 2.067 83 A HA -0.122 4.188 4.320 -0.017 0.000 0.217 83 A C 1.188 178.767 177.584 -0.008 0.000 1.156 83 A CA 2.053 54.080 52.037 -0.018 0.000 0.683 83 A CB -0.207 18.780 19.000 -0.021 0.000 0.808 83 A HN -0.291 7.732 8.150 -0.033 0.108 0.455 84 E N -2.355 117.842 120.200 -0.006 0.000 2.427 84 E HA -0.040 4.310 4.350 -0.001 0.000 0.196 84 E C -0.147 176.456 176.600 0.006 0.000 1.028 84 E CA 0.198 56.598 56.400 0.000 0.000 0.864 84 E CB 0.212 29.913 29.700 0.001 0.000 0.813 84 E HN -0.168 8.029 8.360 -0.009 0.158 0.514 85 A N -0.652 122.172 122.820 0.008 0.000 2.298 85 A HA 0.164 4.494 4.320 0.016 0.000 0.302 85 A C -1.838 175.755 177.584 0.014 0.000 1.177 85 A CA -0.573 51.473 52.037 0.016 0.000 0.912 85 A CB 1.537 20.554 19.000 0.028 0.000 1.331 85 A HN -0.830 7.139 8.150 0.004 0.183 0.504 86 A N 0.000 122.831 122.820 0.019 0.000 2.254 86 A HA 0.000 4.328 4.320 0.013 0.000 0.244 86 A CA 0.000 52.047 52.037 0.016 0.000 0.836 86 A CB 0.000 19.007 19.000 0.012 0.000 0.831 86 A HN 0.000 8.164 8.150 0.024 0.000 0.486