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 1yuu_19_B DATA FIRST_RESID 1 DATA SEQUENCE MAAEPLTELE ESIETVVTTF FTFARQEGRK DSLSVNEFKE LVTQQLPHLL DATA SEQUENCE KDVGSLDEKM KSLDVNQDSE LKFNEYWRLI GELAKEIRKK KDLKIRKK 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 4.448 4.480 -0.053 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 A N 0.078 122.869 122.820 -0.047 0.000 4.437 2 A HA -0.078 4.220 4.320 -0.036 0.000 0.210 2 A C -1.033 176.529 177.584 -0.038 0.000 1.087 2 A CA -0.419 51.596 52.037 -0.037 0.000 0.889 2 A CB -1.250 17.734 19.000 -0.026 0.000 0.954 2 A HN 0.395 8.509 8.150 -0.061 0.000 0.432 3 A N 0.643 123.435 122.820 -0.047 0.000 1.463 3 A HA -0.177 4.114 4.320 -0.048 0.000 0.231 3 A C -0.770 176.798 177.584 -0.027 0.000 1.159 3 A CA 0.824 52.837 52.037 -0.039 0.000 0.916 3 A CB -0.175 18.806 19.000 -0.031 0.000 1.047 3 A HN 0.054 8.170 8.150 -0.058 0.000 0.190 4 E N 3.468 123.652 120.200 -0.026 0.000 2.283 4 E HA 0.097 4.437 4.350 -0.017 0.000 0.271 4 E C -1.264 175.327 176.600 -0.015 0.000 1.031 4 E CA -2.293 54.095 56.400 -0.019 0.000 0.868 4 E CB 0.589 30.278 29.700 -0.018 0.000 1.094 4 E HN 0.186 8.528 8.360 -0.031 0.000 0.401 5 P HA 0.074 4.490 4.420 -0.007 0.000 0.274 5 P C -1.808 175.488 177.300 -0.007 0.000 1.246 5 P CA -0.125 62.970 63.100 -0.008 0.000 0.795 5 P CB 1.003 32.699 31.700 -0.006 0.000 1.006 6 L N -1.970 119.251 121.223 -0.004 0.000 2.393 6 L HA 0.355 4.856 4.340 -0.005 -0.164 0.260 6 L C -0.181 176.688 176.870 -0.001 0.000 1.002 6 L CA -0.835 54.003 54.840 -0.003 0.000 0.818 6 L CB 3.292 45.350 42.059 -0.002 0.000 1.369 6 L HN -0.287 7.941 8.230 -0.003 0.000 0.412 7 T N 1.213 115.767 114.554 -0.002 0.000 2.914 7 T HA -0.033 4.316 4.350 -0.001 0.000 0.240 7 T C 0.063 174.764 174.700 0.001 0.000 1.025 7 T CA 1.858 63.958 62.100 -0.001 0.000 1.198 7 T CB 1.089 69.955 68.868 -0.003 0.000 0.892 7 T HN 0.622 9.319 8.240 -0.003 -0.459 0.417 8 E N -3.355 116.846 120.200 0.001 0.000 2.967 8 E HA -0.141 4.212 4.350 0.005 0.000 0.287 8 E C 0.252 176.854 176.600 0.004 0.000 1.132 8 E CA 1.169 57.571 56.400 0.003 0.000 2.067 8 E CB -0.474 29.227 29.700 0.001 0.000 2.121 8 E HN -0.206 8.220 8.360 0.000 -0.066 1.046 9 L N 1.416 122.639 121.223 0.000 0.000 2.012 9 L HA -0.326 4.015 4.340 0.002 0.000 0.210 9 L C 1.631 178.501 176.870 0.000 0.000 1.073 9 L CA 3.923 58.762 54.840 -0.001 0.000 0.748 9 L CB -0.442 41.612 42.059 -0.008 0.000 0.891 9 L HN 0.266 8.495 8.230 -0.002 0.000 0.431 10 E N -1.278 118.921 120.200 -0.002 0.000 2.070 10 E HA -0.388 3.961 4.350 -0.001 0.000 0.197 10 E C 2.131 178.735 176.600 0.006 0.000 1.004 10 E CA 3.331 59.731 56.400 -0.000 0.000 0.805 10 E CB -0.854 28.844 29.700 -0.003 0.000 0.744 10 E HN 0.433 8.791 8.360 -0.003 0.000 0.451 11 E N -1.500 118.704 120.200 0.007 0.000 2.058 11 E HA -0.254 4.102 4.350 0.011 0.000 0.194 11 E C 2.621 179.233 176.600 0.020 0.000 0.997 11 E CA 2.940 59.347 56.400 0.012 0.000 0.801 11 E CB -0.517 29.190 29.700 0.011 0.000 0.746 11 E HN 0.199 8.586 8.360 0.005 -0.024 0.450 12 S N 0.130 115.842 115.700 0.020 0.000 2.356 12 S HA -0.286 4.203 4.470 0.032 0.000 0.223 12 S C 2.142 176.767 174.600 0.041 0.000 1.032 12 S CA 3.967 62.184 58.200 0.029 0.000 1.005 12 S CB -0.316 62.897 63.200 0.022 0.000 0.867 12 S HN 0.351 8.490 8.310 0.014 0.180 0.449 13 I N -1.982 118.608 120.570 0.035 0.000 2.361 13 I HA -0.369 3.845 4.170 0.073 0.000 0.251 13 I C 1.407 177.560 176.117 0.059 0.000 1.133 13 I CA 3.013 64.344 61.300 0.051 0.000 1.413 13 I CB -0.729 37.290 38.000 0.031 0.000 1.073 13 I HN 0.053 8.276 8.210 0.021 0.000 0.424 14 E N 0.628 120.849 120.200 0.035 0.000 2.017 14 E HA -0.374 3.982 4.350 0.011 0.000 0.193 14 E C 2.364 178.984 176.600 0.034 0.000 0.997 14 E CA 3.137 59.550 56.400 0.022 0.000 0.804 14 E CB -0.590 29.116 29.700 0.011 0.000 0.757 14 E HN -0.208 8.076 8.360 0.026 0.091 0.448 15 T N 1.081 115.662 114.554 0.044 0.000 2.699 15 T HA -0.373 4.006 4.350 0.047 0.000 0.268 15 T C 2.034 176.782 174.700 0.080 0.000 1.036 15 T CA 4.698 66.831 62.100 0.054 0.000 1.147 15 T CB -0.159 68.738 68.868 0.049 0.000 0.862 15 T HN 0.143 8.406 8.240 0.038 0.000 0.446 16 V N -1.046 118.933 119.914 0.108 0.000 2.379 16 V HA -0.331 3.894 4.120 0.174 0.000 0.245 16 V C 1.102 177.328 176.094 0.219 0.000 1.044 16 V CA 4.276 66.685 62.300 0.183 0.000 1.036 16 V CB -1.088 30.863 31.823 0.213 0.000 0.664 16 V HN -0.653 7.579 8.190 0.096 0.015 0.453 17 V N 0.974 120.948 119.914 0.099 0.000 2.231 17 V HA -0.550 3.253 4.120 -0.529 0.000 0.248 17 V C 1.925 177.796 176.094 -0.372 0.000 1.054 17 V CA 4.904 67.053 62.300 -0.252 0.000 1.015 17 V CB -0.712 31.031 31.823 -0.133 0.000 0.638 17 V HN -0.700 7.460 8.190 0.095 0.088 0.444 18 T N 0.000 114.501 114.554 -0.089 0.000 2.684 18 T HA -0.456 3.958 4.350 0.107 0.000 0.267 18 T C 1.934 176.679 174.700 0.075 0.000 1.036 18 T CA 5.041 67.161 62.100 0.033 0.000 1.148 18 T CB -0.366 68.539 68.868 0.062 0.000 0.863 18 T HN 0.367 8.566 8.240 -0.039 0.017 0.436 19 T N 3.775 118.391 114.554 0.103 0.000 2.720 19 T HA -0.352 4.119 4.350 0.201 0.000 0.268 19 T C 1.833 176.696 174.700 0.271 0.000 1.037 19 T CA 4.665 66.875 62.100 0.183 0.000 1.144 19 T CB 0.088 69.047 68.868 0.152 0.000 0.864 19 T HN -0.092 8.201 8.240 0.089 0.000 0.444 20 F N 1.590 121.557 119.950 0.029 0.000 2.146 20 F HA -0.343 4.107 4.527 -0.129 0.000 0.298 20 F C 0.802 176.593 175.800 -0.015 0.000 1.096 20 F CA 1.698 59.603 58.000 -0.160 0.000 1.275 20 F CB -1.340 37.263 39.000 -0.662 0.000 1.008 20 F HN 0.118 8.581 8.300 0.273 0.000 0.480 21 F N 2.614 122.435 119.950 -0.215 0.000 2.095 21 F HA -0.370 4.135 4.527 -0.035 0.000 0.298 21 F C 1.848 177.616 175.800 -0.054 0.000 1.104 21 F CA 2.155 60.059 58.000 -0.159 0.000 1.232 21 F CB 0.221 39.060 39.000 -0.268 0.000 0.987 21 F HN 0.415 8.442 8.300 -0.276 0.106 0.475 22 T N -2.079 112.423 114.554 -0.086 0.000 2.881 22 T HA -0.452 3.649 4.350 -0.414 0.000 0.270 22 T C 1.425 175.845 174.700 -0.468 0.000 1.068 22 T CA 2.966 64.903 62.100 -0.273 0.000 1.131 22 T CB -0.234 68.550 68.868 -0.141 0.000 0.871 22 T HN 0.295 8.576 8.240 0.068 0.000 0.479 23 F N 0.307 120.219 119.950 -0.063 0.000 2.179 23 F HA -0.174 4.322 4.527 -0.052 0.000 0.292 23 F C 1.681 177.450 175.800 -0.052 0.000 1.089 23 F CA 2.648 60.616 58.000 -0.054 0.000 1.295 23 F CB 0.175 39.143 39.000 -0.053 0.000 1.041 23 F HN -0.790 7.462 8.300 0.149 0.137 0.487 24 A N -0.028 122.814 122.820 0.036 0.000 2.024 24 A HA -0.254 4.187 4.320 0.072 -0.078 0.220 24 A C 2.254 179.829 177.584 -0.016 0.000 1.164 24 A CA 2.568 54.648 52.037 0.072 0.000 0.643 24 A CB -0.785 18.373 19.000 0.263 0.000 0.806 24 A HN 0.612 8.645 8.150 0.107 0.182 0.451 25 R N -2.830 117.559 120.500 -0.184 0.000 2.133 25 R HA -0.445 3.753 4.340 -0.236 0.000 0.247 25 R C 1.492 177.713 176.300 -0.132 0.000 1.151 25 R CA 2.431 58.390 56.100 -0.235 0.000 0.971 25 R CB -0.565 29.522 30.300 -0.355 0.000 0.866 25 R HN -0.144 7.941 8.270 -0.257 0.032 0.447 26 Q N -1.614 118.116 119.800 -0.117 0.000 1.917 26 Q HA -0.177 4.079 4.340 -0.140 0.000 0.205 26 Q C 1.699 177.669 176.000 -0.049 0.000 0.988 26 Q CA 2.476 58.218 55.803 -0.101 0.000 0.851 26 Q CB 0.318 29.009 28.738 -0.077 0.000 0.916 26 Q HN -0.246 7.786 8.270 -0.138 0.155 0.424 27 E N -2.343 117.850 120.200 -0.011 0.000 2.048 27 E HA -0.008 4.338 4.350 -0.007 0.000 0.193 27 E C 0.683 177.288 176.600 0.008 0.000 0.956 27 E CA 0.177 56.578 56.400 0.002 0.000 0.846 27 E CB 0.781 30.494 29.700 0.021 0.000 0.827 27 E HN 0.051 8.806 8.360 0.004 -0.393 0.466 28 G N -0.978 107.837 108.800 0.025 0.000 2.448 28 G HA2 0.057 4.032 3.960 0.026 0.000 0.285 28 G HA3 0.057 4.043 3.960 0.044 0.000 0.285 28 G C -1.478 173.447 174.900 0.042 0.000 1.176 28 G CA -0.855 44.266 45.100 0.034 0.000 0.852 28 G HN -0.191 8.120 8.290 0.034 0.000 0.530 29 R N 1.002 121.530 120.500 0.047 0.000 2.022 29 R HA -0.316 4.065 4.340 0.068 0.000 0.334 29 R C 0.644 177.007 176.300 0.105 0.000 1.184 29 R CA 0.449 56.595 56.100 0.076 0.000 1.126 29 R CB 0.114 30.469 30.300 0.092 0.000 3.163 29 R HN 0.356 8.649 8.270 0.038 0.000 0.498 30 K N 2.535 122.993 120.400 0.096 0.000 2.280 30 K HA -0.310 4.194 4.320 0.009 -0.178 0.202 30 K C -0.191 176.606 176.600 0.329 0.000 1.047 30 K CA 2.491 58.828 56.287 0.084 0.000 0.942 30 K CB -0.333 32.132 32.500 -0.058 0.000 0.739 30 K HN 0.312 8.604 8.250 0.069 0.000 0.457 31 D N -2.996 117.654 120.400 0.417 0.000 2.234 31 D HA -0.060 5.124 4.640 0.906 0.000 0.205 31 D C 0.106 176.712 176.300 0.509 0.000 0.962 31 D CA 1.484 55.846 54.000 0.603 0.000 0.855 31 D CB -0.094 40.955 40.800 0.414 0.000 0.951 31 D HN -0.059 8.460 8.370 0.294 0.028 0.500 32 S N -2.074 113.808 115.700 0.303 0.000 2.565 32 S HA 0.031 4.806 4.470 0.231 -0.167 0.274 32 S C -0.364 174.328 174.600 0.154 0.000 1.309 32 S CA -0.474 57.856 58.200 0.216 0.000 1.043 32 S CB 1.451 64.749 63.200 0.163 0.000 0.939 32 S HN -0.309 7.999 8.310 0.249 0.151 0.504 33 L N 2.904 124.183 121.223 0.095 0.000 2.260 33 L HA 0.386 4.889 4.340 0.071 -0.120 0.289 33 L C -0.153 176.843 176.870 0.209 0.000 1.057 33 L CA -1.056 53.837 54.840 0.089 0.000 0.811 33 L CB -1.462 40.549 42.059 -0.080 0.000 1.184 33 L HN -0.202 8.093 8.230 0.109 0.000 0.429 34 S N 3.098 118.904 115.700 0.176 0.000 2.738 34 S HA 0.345 5.038 4.470 0.169 -0.121 0.284 34 S C -0.806 173.908 174.600 0.191 0.000 1.146 34 S CA -2.126 56.173 58.200 0.164 0.000 0.997 34 S CB 2.279 65.543 63.200 0.107 0.000 1.081 34 S HN 0.902 9.717 8.310 0.141 -0.420 0.553 35 V N 3.028 123.020 119.914 0.131 0.000 2.800 35 V HA 0.142 4.365 4.120 0.172 0.000 0.365 35 V C -1.662 174.492 176.094 0.101 0.000 1.527 35 V CA -1.279 61.090 62.300 0.115 0.000 1.623 35 V CB -1.606 30.242 31.823 0.042 0.000 1.407 35 V HN 0.478 8.725 8.190 0.095 0.000 0.527 36 N N 1.759 120.531 118.700 0.120 0.000 2.605 36 N HA 0.110 4.920 4.740 0.117 0.000 0.265 36 N C -1.640 173.950 175.510 0.132 0.000 1.625 36 N CA 0.612 53.729 53.050 0.111 0.000 0.862 36 N CB 1.120 39.652 38.487 0.075 0.000 1.415 36 N HN -0.362 7.988 8.380 0.143 0.116 0.513 37 E N -1.652 118.655 120.200 0.178 0.000 2.768 37 E HA -0.100 4.392 4.350 0.236 0.000 0.267 37 E C -0.319 176.403 176.600 0.204 0.000 1.138 37 E CA 0.717 57.234 56.400 0.196 0.000 1.914 37 E CB 1.011 30.792 29.700 0.135 0.000 2.770 37 E HN -0.484 7.999 8.360 0.205 0.000 1.037 38 F N 1.385 121.392 119.950 0.096 0.000 2.069 38 F HA -0.369 4.212 4.527 0.089 0.000 0.298 38 F C 1.006 176.837 175.800 0.051 0.000 1.113 38 F CA 3.957 62.004 58.000 0.078 0.000 1.214 38 F CB 0.517 39.558 39.000 0.068 0.000 0.978 38 F HN 0.574 9.063 8.300 0.316 0.000 0.474 39 K N -1.078 119.511 120.400 0.316 0.000 2.026 39 K HA -0.486 3.960 4.320 0.209 0.000 0.208 39 K C 1.898 178.571 176.600 0.122 0.000 1.048 39 K CA 4.270 60.670 56.287 0.190 0.000 0.929 39 K CB -0.412 32.156 32.500 0.114 0.000 0.713 39 K HN 0.087 8.506 8.250 0.282 0.000 0.439 40 E N -1.669 118.603 120.200 0.120 0.000 2.136 40 E HA -0.365 4.019 4.350 0.058 0.000 0.208 40 E C 2.552 179.079 176.600 -0.121 0.000 1.035 40 E CA 3.308 59.748 56.400 0.067 0.000 0.838 40 E CB -0.649 29.202 29.700 0.252 0.000 0.748 40 E HN 0.068 8.523 8.360 0.158 0.000 0.459 41 L N -1.935 119.197 121.223 -0.151 0.000 2.012 41 L HA -0.319 3.757 4.340 -0.645 -0.123 0.210 41 L C 1.671 178.457 176.870 -0.141 0.000 1.073 41 L CA 3.673 58.332 54.840 -0.301 0.000 0.748 41 L CB 0.012 41.938 42.059 -0.222 0.000 0.891 41 L HN -0.298 7.780 8.230 0.002 0.154 0.431 42 V N -5.236 114.682 119.914 0.007 0.000 2.283 42 V HA -0.406 3.728 4.120 0.024 0.000 0.243 42 V C 2.003 178.098 176.094 0.001 0.000 1.039 42 V CA 3.643 65.965 62.300 0.037 0.000 1.016 42 V CB -0.539 31.349 31.823 0.108 0.000 0.650 42 V HN -0.715 7.417 8.190 0.074 0.103 0.449 43 T N 1.404 115.962 114.554 0.007 0.000 2.665 43 T HA -0.359 3.995 4.350 0.005 0.000 0.268 43 T C 1.401 176.090 174.700 -0.018 0.000 1.035 43 T CA 4.252 66.352 62.100 0.001 0.000 1.151 43 T CB -0.205 68.674 68.868 0.017 0.000 0.862 43 T HN 0.079 8.336 8.240 0.029 0.000 0.438 44 Q N -0.201 119.566 119.800 -0.056 0.000 2.013 44 Q HA -0.153 4.168 4.340 -0.031 0.000 0.195 44 Q C 1.947 177.901 176.000 -0.078 0.000 0.974 44 Q CA 2.454 58.214 55.803 -0.072 0.000 0.826 44 Q CB 0.549 29.207 28.738 -0.134 0.000 0.895 44 Q HN 0.028 8.140 8.270 -0.080 0.111 0.448 45 Q N -2.785 116.939 119.800 -0.127 0.000 2.123 45 Q HA -0.154 4.141 4.340 -0.075 0.000 0.196 45 Q C 2.091 178.070 176.000 -0.036 0.000 0.958 45 Q CA 1.855 57.599 55.803 -0.098 0.000 0.841 45 Q CB 0.406 29.049 28.738 -0.158 0.000 0.915 45 Q HN -0.263 7.896 8.270 -0.185 0.000 0.455 46 L N -1.382 119.828 121.223 -0.021 0.000 2.034 46 L HA -0.187 4.160 4.340 0.012 0.000 0.217 46 L C 0.954 177.848 176.870 0.040 0.000 1.077 46 L CA 3.552 58.400 54.840 0.013 0.000 0.769 46 L CB -2.389 39.683 42.059 0.022 0.000 0.890 46 L HN -0.635 7.572 8.230 -0.038 0.000 0.435 47 P HA 0.045 4.478 4.420 0.022 0.000 0.224 47 P C -0.052 177.293 177.300 0.074 0.000 1.157 47 P CA 1.503 64.631 63.100 0.047 0.000 0.799 47 P CB -0.052 31.676 31.700 0.046 0.000 0.809 48 H N -2.794 116.276 119.070 -0.001 0.000 2.370 48 H HA -0.075 4.481 4.556 0.000 0.000 0.304 48 H C 1.259 176.588 175.328 0.002 0.000 1.055 48 H CA 1.164 57.213 56.048 0.001 0.000 1.373 48 H CB 0.806 30.569 29.762 0.001 0.000 1.423 48 H HN -0.397 7.967 8.280 0.193 0.032 0.533 49 L N -1.297 120.046 121.223 0.199 0.000 2.026 49 L HA -0.296 4.170 4.340 0.210 0.000 0.231 49 L C -0.404 176.491 176.870 0.041 0.000 1.095 49 L CA 2.280 57.202 54.840 0.137 0.000 0.810 49 L CB 0.315 42.429 42.059 0.091 0.000 0.909 49 L HN -0.227 8.132 8.230 0.216 0.000 0.444 50 L N -2.152 119.079 121.223 0.012 0.000 2.255 50 L HA 0.003 4.331 4.340 -0.020 0.000 0.289 50 L C -1.434 175.405 176.870 -0.052 0.000 1.046 50 L CA -1.101 53.730 54.840 -0.016 0.000 0.816 50 L CB 0.166 42.226 42.059 0.001 0.000 1.197 50 L HN -0.401 7.844 8.230 0.025 0.000 0.427 51 K N 4.198 124.546 120.400 -0.086 0.000 2.380 51 K HA -0.101 4.148 4.320 -0.118 0.000 0.267 51 K C -0.031 176.533 176.600 -0.061 0.000 0.990 51 K CA 0.330 56.558 56.287 -0.098 0.000 0.946 51 K CB 0.580 33.013 32.500 -0.112 0.000 0.937 51 K HN 0.162 8.365 8.250 -0.078 0.000 0.491 52 D N -1.625 118.742 120.400 -0.055 0.000 3.729 52 D HA -0.175 4.443 4.640 -0.037 0.000 0.242 52 D C -0.040 176.242 176.300 -0.029 0.000 1.091 52 D CA 0.177 54.153 54.000 -0.040 0.000 1.096 52 D CB -0.089 40.686 40.800 -0.041 0.000 0.901 52 D HN 0.151 8.483 8.370 -0.062 0.000 0.416 53 V N -1.296 118.606 119.914 -0.020 0.000 3.331 53 V HA 0.331 4.455 4.120 0.006 0.000 0.332 53 V C -0.919 175.175 176.094 -0.000 0.000 1.341 53 V CA -0.659 61.639 62.300 -0.003 0.000 1.218 53 V CB -0.492 31.331 31.823 0.000 0.000 1.152 53 V HN -0.158 8.017 8.190 -0.025 0.000 0.445 54 G N 1.467 110.260 108.800 -0.011 0.000 2.797 54 G HA2 0.221 4.180 3.960 -0.000 0.000 0.211 54 G HA3 0.221 4.173 3.960 -0.012 0.000 0.211 54 G C -0.760 174.131 174.900 -0.015 0.000 1.236 54 G CA 0.695 45.790 45.100 -0.009 0.000 0.833 54 G HN 0.497 9.069 8.290 -0.019 -0.294 0.624 55 S N 3.907 119.591 115.700 -0.027 0.000 3.122 55 S HA 0.199 4.852 4.470 -0.032 -0.203 0.249 55 S C 1.194 175.758 174.600 -0.059 0.000 1.334 55 S CA -1.430 56.747 58.200 -0.038 0.000 1.251 55 S CB -1.730 61.446 63.200 -0.039 0.000 1.034 55 S HN 0.175 9.025 8.310 -0.028 -0.556 0.478 56 L N 3.246 124.435 121.223 -0.057 0.000 2.042 56 L HA -0.263 4.012 4.340 -0.108 0.000 0.210 56 L C 0.309 177.080 176.870 -0.165 0.000 1.076 56 L CA 3.459 58.238 54.840 -0.101 0.000 0.749 56 L CB -0.488 41.544 42.059 -0.044 0.000 0.893 56 L HN -0.182 7.926 8.230 -0.032 0.103 0.432 57 D N -2.881 117.449 120.400 -0.117 0.000 2.347 57 D HA -0.545 4.022 4.640 -0.122 0.000 0.189 57 D C 1.444 177.668 176.300 -0.127 0.000 1.020 57 D CA 3.179 57.113 54.000 -0.111 0.000 0.875 57 D CB -1.455 39.307 40.800 -0.063 0.000 0.928 57 D HN 0.278 8.593 8.370 -0.073 0.011 0.454 58 E N 0.159 120.294 120.200 -0.109 0.000 2.033 58 E HA -0.460 3.836 4.350 -0.090 0.000 0.199 58 E C 2.343 178.858 176.600 -0.143 0.000 1.011 58 E CA 2.787 59.124 56.400 -0.105 0.000 0.815 58 E CB 0.019 29.669 29.700 -0.083 0.000 0.755 58 E HN -0.363 7.839 8.360 -0.092 0.103 0.451 59 K N -1.080 119.211 120.400 -0.180 0.000 2.002 59 K HA -0.311 3.901 4.320 -0.179 0.000 0.209 59 K C 2.522 178.931 176.600 -0.319 0.000 1.048 59 K CA 2.924 59.074 56.287 -0.229 0.000 0.930 59 K CB -0.282 32.072 32.500 -0.244 0.000 0.714 59 K HN -0.199 7.843 8.250 -0.177 0.102 0.438 60 M N -0.220 119.114 119.600 -0.443 0.000 2.073 60 M HA -0.435 3.611 4.480 -0.723 0.000 0.258 60 M C 1.482 177.626 176.300 -0.260 0.000 1.070 60 M CA 3.214 58.209 55.300 -0.509 0.000 1.103 60 M CB -0.323 31.972 32.600 -0.508 0.000 1.321 60 M HN 0.343 8.272 8.290 -0.414 0.112 0.405 61 K N -2.573 117.719 120.400 -0.181 0.000 2.147 61 K HA -0.341 3.923 4.320 -0.094 0.000 0.205 61 K C 2.158 178.694 176.600 -0.107 0.000 1.049 61 K CA 3.084 59.303 56.287 -0.114 0.000 0.936 61 K CB -0.418 32.028 32.500 -0.089 0.000 0.722 61 K HN 0.230 8.258 8.250 -0.185 0.111 0.446 62 S N -0.887 114.736 115.700 -0.129 0.000 2.335 62 S HA -0.213 4.202 4.470 -0.091 0.000 0.217 62 S C 2.395 176.920 174.600 -0.125 0.000 1.032 62 S CA 2.654 60.785 58.200 -0.115 0.000 0.985 62 S CB -0.121 63.008 63.200 -0.118 0.000 0.896 62 S HN -0.746 7.343 8.310 -0.156 0.127 0.445 63 L N 0.953 122.077 121.223 -0.164 0.000 2.043 63 L HA -0.362 3.876 4.340 -0.170 0.000 0.212 63 L C 2.630 179.434 176.870 -0.111 0.000 1.075 63 L CA 3.019 57.761 54.840 -0.163 0.000 0.752 63 L CB -0.182 41.754 42.059 -0.205 0.000 0.891 63 L HN 0.328 8.328 8.230 -0.202 0.109 0.432 64 D N -1.573 118.774 120.400 -0.089 0.000 2.393 64 D HA -0.241 4.521 4.640 -0.015 -0.131 0.220 64 D C 2.173 178.454 176.300 -0.031 0.000 0.974 64 D CA 2.426 56.402 54.000 -0.041 0.000 0.931 64 D CB -0.438 40.342 40.800 -0.033 0.000 0.889 64 D HN 0.297 8.585 8.370 -0.119 0.010 0.512 65 V N -3.982 115.903 119.914 -0.047 0.000 2.571 65 V HA -0.512 3.581 4.120 -0.046 0.000 0.264 65 V C 0.510 176.590 176.094 -0.023 0.000 1.121 65 V CA 2.750 65.025 62.300 -0.041 0.000 1.127 65 V CB -0.754 31.041 31.823 -0.048 0.000 0.695 65 V HN -0.163 7.852 8.190 -0.068 0.135 0.477 66 N N 0.673 119.366 118.700 -0.011 0.000 2.137 66 N HA -0.238 4.502 4.740 -0.000 0.000 0.190 66 N C -0.314 175.195 175.510 -0.003 0.000 1.017 66 N CA 0.896 53.946 53.050 0.000 0.000 0.859 66 N CB 0.131 38.626 38.487 0.014 0.000 1.002 66 N HN 0.064 8.350 8.380 -0.009 0.087 0.428 67 Q N -4.552 115.243 119.800 -0.007 0.000 2.456 67 Q HA -0.348 4.153 4.340 -0.013 -0.169 0.325 67 Q C -1.212 174.790 176.000 0.003 0.000 1.453 67 Q CA 0.565 56.363 55.803 -0.008 0.000 0.848 67 Q CB -2.097 26.631 28.738 -0.016 0.000 1.123 67 Q HN 0.075 8.197 8.270 -0.008 0.142 0.374 68 D N -2.350 118.058 120.400 0.014 0.000 2.474 68 D HA 0.118 4.769 4.640 0.019 0.000 0.213 68 D C 0.664 176.982 176.300 0.031 0.000 1.120 68 D CA -0.818 53.196 54.000 0.024 0.000 0.836 68 D CB 0.846 41.665 40.800 0.032 0.000 1.019 68 D HN 0.103 8.962 8.370 0.014 -0.480 0.507 69 S N -1.901 113.817 115.700 0.031 0.000 2.372 69 S HA -0.353 4.134 4.470 0.029 0.000 0.257 69 S C -1.823 172.818 174.600 0.068 0.000 1.282 69 S CA 2.550 60.774 58.200 0.040 0.000 1.305 69 S CB -0.338 62.884 63.200 0.036 0.000 1.614 69 S HN 0.428 9.229 8.310 0.023 -0.477 0.631 70 E N -0.214 120.033 120.200 0.079 0.000 2.216 70 E HA 0.346 4.899 4.350 0.127 -0.128 0.260 70 E C -1.419 175.256 176.600 0.124 0.000 0.880 70 E CA -1.495 54.971 56.400 0.110 0.000 0.765 70 E CB 2.730 32.493 29.700 0.106 0.000 1.174 70 E HN 0.171 8.953 8.360 0.065 -0.384 0.417 71 L N 5.560 126.882 121.223 0.165 0.000 2.342 71 L HA 0.122 4.811 4.340 0.128 -0.273 0.285 71 L C -0.571 176.397 176.870 0.163 0.000 1.095 71 L CA -0.657 54.286 54.840 0.172 0.000 0.843 71 L CB -1.695 40.545 42.059 0.301 0.000 1.201 71 L HN 0.615 8.855 8.230 0.195 0.107 0.445 72 K N 5.127 125.625 120.400 0.164 0.000 2.155 72 K HA 0.123 4.627 4.320 0.307 0.000 0.237 72 K C -0.162 176.602 176.600 0.274 0.000 1.040 72 K CA -1.013 55.419 56.287 0.242 0.000 0.912 72 K CB 1.897 34.516 32.500 0.198 0.000 1.137 72 K HN 0.378 9.142 8.250 0.132 -0.434 0.498 73 F N -0.262 119.800 119.950 0.187 0.000 2.705 73 F HA 0.071 4.782 4.527 0.308 0.000 0.355 73 F C -0.470 175.440 175.800 0.183 0.000 1.172 73 F CA 0.565 58.703 58.000 0.229 0.000 1.332 73 F CB -1.333 37.789 39.000 0.203 0.000 1.621 73 F HN 0.241 8.933 8.300 0.654 0.000 0.605 74 N N -0.652 118.209 118.700 0.268 0.000 2.600 74 N HA 0.037 4.939 4.740 0.270 0.000 0.246 74 N C -1.550 174.000 175.510 0.068 0.000 1.454 74 N CA 0.560 53.744 53.050 0.224 0.000 1.120 74 N CB 0.156 38.805 38.487 0.270 0.000 1.478 74 N HN -0.027 8.354 8.380 0.225 0.135 0.541 75 E N 2.719 122.933 120.200 0.023 0.000 2.057 75 E HA -0.111 4.160 4.350 -0.133 0.000 0.191 75 E C 1.032 177.515 176.600 -0.196 0.000 0.959 75 E CA 2.699 59.053 56.400 -0.077 0.000 0.828 75 E CB 0.399 30.097 29.700 -0.002 0.000 0.800 75 E HN 0.487 8.781 8.360 0.075 0.111 0.460 76 Y N 1.336 121.522 120.300 -0.191 0.000 2.193 76 Y HA -0.434 4.040 4.550 -0.128 0.000 0.285 76 Y C 1.264 176.935 175.900 -0.381 0.000 1.166 76 Y CA 3.417 61.327 58.100 -0.318 0.000 1.181 76 Y CB -0.082 37.974 38.460 -0.674 0.000 0.976 76 Y HN -0.546 7.750 8.280 0.026 0.000 0.520 77 W N -0.811 120.240 121.300 -0.414 0.000 2.275 77 W HA -0.513 3.980 4.660 -0.279 0.000 0.321 77 W C 1.606 177.926 176.519 -0.332 0.000 1.269 77 W CA 2.175 59.346 57.345 -0.291 0.000 1.274 77 W CB -0.558 28.859 29.460 -0.071 0.000 1.141 77 W HN -0.003 8.084 8.180 -0.134 0.012 0.493 78 R N -2.851 116.895 120.500 -1.256 0.000 2.153 78 R HA -0.514 3.166 4.340 -1.100 0.000 0.252 78 R C 2.463 178.457 176.300 -0.511 0.000 1.158 78 R CA 2.310 57.859 56.100 -0.919 0.000 0.975 78 R CB -1.558 28.380 30.300 -0.602 0.000 0.871 78 R HN 0.068 7.658 8.270 -0.927 0.123 0.450 79 L N -0.002 120.898 121.223 -0.538 0.000 2.012 79 L HA -0.293 3.933 4.340 -0.191 0.000 0.210 79 L C 1.780 178.542 176.870 -0.179 0.000 1.073 79 L CA 3.547 58.191 54.840 -0.327 0.000 0.748 79 L CB -0.224 41.602 42.059 -0.389 0.000 0.891 79 L HN 0.032 7.685 8.230 -0.769 0.115 0.431 80 I N -2.829 117.649 120.570 -0.153 0.000 2.394 80 I HA -0.506 3.700 4.170 0.060 0.000 0.251 80 I C 1.795 178.033 176.117 0.203 0.000 1.136 80 I CA 3.296 64.643 61.300 0.080 0.000 1.425 80 I CB -0.952 37.166 38.000 0.196 0.000 1.079 80 I HN 0.251 8.172 8.210 -0.315 0.100 0.425 81 G N 0.322 109.345 108.800 0.372 0.000 2.574 81 G HA2 -0.429 3.961 3.960 0.716 0.000 0.220 81 G HA3 -0.429 3.865 3.960 0.438 -0.071 0.220 81 G C 1.107 176.127 174.900 0.200 0.000 1.173 81 G CA 2.312 47.714 45.100 0.504 0.000 0.772 81 G HN 0.034 8.255 8.290 0.093 0.124 0.585 82 E N 1.413 121.655 120.200 0.070 0.000 2.014 82 E HA -0.130 4.322 4.350 0.040 -0.078 0.190 82 E C 2.814 179.437 176.600 0.038 0.000 0.980 82 E CA 1.902 58.320 56.400 0.029 0.000 0.807 82 E CB 0.089 29.774 29.700 -0.026 0.000 0.770 82 E HN -0.125 8.055 8.360 0.003 0.183 0.451 83 L N -0.114 121.129 121.223 0.034 0.000 2.011 83 L HA -0.456 3.904 4.340 0.033 0.000 0.225 83 L C 2.072 178.969 176.870 0.045 0.000 1.084 83 L CA 3.642 58.506 54.840 0.040 0.000 0.791 83 L CB -0.907 41.180 42.059 0.047 0.000 0.898 83 L HN 0.549 8.684 8.230 0.018 0.105 0.440 84 A N -4.158 118.695 122.820 0.055 0.000 2.019 84 A HA -0.301 4.042 4.320 0.040 0.000 0.219 84 A C 1.622 179.230 177.584 0.039 0.000 1.164 84 A CA 2.822 54.887 52.037 0.046 0.000 0.644 84 A CB -0.763 18.266 19.000 0.048 0.000 0.805 84 A HN -0.562 7.629 8.150 0.069 0.000 0.449 85 K N -2.143 118.283 120.400 0.044 0.000 2.044 85 K HA -0.165 4.174 4.320 0.031 0.000 0.204 85 K C 2.203 178.820 176.600 0.029 0.000 1.045 85 K CA 2.610 58.919 56.287 0.036 0.000 0.951 85 K CB 0.316 32.843 32.500 0.045 0.000 0.738 85 K HN -0.176 7.953 8.250 0.054 0.153 0.443 86 E N -0.566 119.651 120.200 0.028 0.000 2.097 86 E HA -0.417 3.944 4.350 0.019 0.000 0.196 86 E C 1.974 178.591 176.600 0.028 0.000 1.000 86 E CA 2.382 58.796 56.400 0.024 0.000 0.804 86 E CB -0.615 29.098 29.700 0.021 0.000 0.740 86 E HN 0.055 8.316 8.360 0.031 0.117 0.454 87 I N -1.688 118.901 120.570 0.032 0.000 2.248 87 I HA -0.359 3.834 4.170 0.039 0.000 0.248 87 I C 1.767 177.899 176.117 0.026 0.000 1.107 87 I CA 2.643 63.963 61.300 0.032 0.000 1.373 87 I CB 0.420 38.439 38.000 0.031 0.000 1.055 87 I HN -0.247 7.984 8.210 0.034 0.000 0.418 88 R N -1.268 119.246 120.500 0.023 0.000 2.127 88 R HA -0.087 4.263 4.340 0.016 0.000 0.217 88 R C -0.074 176.236 176.300 0.017 0.000 1.074 88 R CA 0.845 56.956 56.100 0.018 0.000 0.991 88 R CB 0.845 31.156 30.300 0.017 0.000 0.895 88 R HN -0.446 7.696 8.270 0.024 0.143 0.450 89 K N -2.426 117.985 120.400 0.018 0.000 2.110 89 K HA -0.032 4.295 4.320 0.013 0.000 0.263 89 K C -0.551 176.057 176.600 0.013 0.000 0.975 89 K CA -0.251 56.044 56.287 0.014 0.000 0.895 89 K CB 1.415 33.924 32.500 0.014 0.000 1.060 89 K HN -0.270 7.795 8.250 0.020 0.197 0.448 90 K N 2.471 122.877 120.400 0.010 0.000 2.020 90 K HA -0.080 4.247 4.320 0.012 0.000 0.206 90 K C 0.860 177.462 176.600 0.005 0.000 1.038 90 K CA 1.874 58.167 56.287 0.009 0.000 0.947 90 K CB 0.729 33.233 32.500 0.007 0.000 0.744 90 K HN 0.489 9.035 8.250 0.009 -0.290 0.442 91 K N -7.624 112.777 120.400 0.002 0.000 2.524 91 K HA 0.057 4.375 4.320 -0.004 0.000 0.181 91 K C -1.659 174.939 176.600 -0.003 0.000 1.665 91 K CA 0.195 56.481 56.287 -0.002 0.000 1.037 91 K CB 0.720 33.218 32.500 -0.004 0.000 1.476 91 K HN -0.448 7.804 8.250 0.003 0.000 0.583 92 D N 1.022 121.422 120.400 -0.000 0.000 3.134 92 D HA 0.158 4.797 4.640 -0.001 0.000 0.248 92 D C -0.619 175.681 176.300 -0.000 0.000 1.273 92 D CA -0.282 53.718 54.000 0.000 0.000 0.904 92 D CB -1.783 39.019 40.800 0.002 0.000 1.089 92 D HN 0.341 8.712 8.370 0.002 0.000 0.478 93 L N 0.061 121.282 121.223 -0.004 0.000 2.630 93 L HA 0.282 4.621 4.340 -0.002 0.000 0.180 93 L C -1.142 175.723 176.870 -0.008 0.000 1.221 93 L CA 1.018 55.855 54.840 -0.005 0.000 0.853 93 L CB 1.774 43.827 42.059 -0.010 0.000 1.172 93 L HN -0.081 8.065 8.230 -0.006 0.080 0.508 94 K N -2.796 117.598 120.400 -0.011 0.000 2.685 94 K HA 0.057 4.371 4.320 -0.009 0.000 0.290 94 K C -1.635 174.957 176.600 -0.014 0.000 1.018 94 K CA -0.470 55.810 56.287 -0.012 0.000 0.860 94 K CB 1.812 34.303 32.500 -0.015 0.000 1.498 94 K HN -0.168 8.074 8.250 -0.013 0.000 0.390 95 I N -0.175 120.387 120.570 -0.013 0.000 2.814 95 I HA 0.314 4.474 4.170 -0.017 0.000 0.329 95 I C -2.292 173.817 176.117 -0.014 0.000 1.451 95 I CA 0.101 61.393 61.300 -0.014 0.000 0.830 95 I CB 1.057 39.050 38.000 -0.012 0.000 1.945 95 I HN 0.498 8.701 8.210 -0.012 0.000 0.572 96 R N 2.394 122.885 120.500 -0.015 0.000 2.687 96 R HA 0.319 4.650 4.340 -0.015 0.000 0.265 96 R C -2.668 173.622 176.300 -0.016 0.000 1.048 96 R CA -0.344 55.747 56.100 -0.014 0.000 0.884 96 R CB 2.388 32.681 30.300 -0.011 0.000 1.258 96 R HN -0.160 8.100 8.270 -0.016 0.000 0.469 97 K N 2.741 123.131 120.400 -0.017 0.000 2.622 97 K HA 0.219 4.529 4.320 -0.016 0.000 0.263 97 K C -2.420 174.170 176.600 -0.016 0.000 0.947 97 K CA -0.235 56.042 56.287 -0.018 0.000 0.885 97 K CB 2.376 34.862 32.500 -0.023 0.000 1.362 97 K HN -0.106 8.134 8.250 -0.016 0.000 0.413 98 K N 0.000 120.391 120.400 -0.015 0.000 2.780 98 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 98 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 98 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 98 K HN 0.000 8.241 8.250 -0.015 0.000 0.543