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 1ifw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSPRNAN DNNQFYQQKQ RQALGEQLYK KVSAKTSNEE AAGKITGMIL DATA SEQUENCE DLPPQEVFPL LESDELFEQH YKEASAAYES FKKEQEQQTE QA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.940 3.960 -0.033 0.000 0.244 1 G C 0.000 174.880 174.900 -0.033 0.000 0.946 1 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 2 P HA 0.097 4.500 4.420 -0.030 0.000 0.247 2 P C -0.159 177.129 177.300 -0.020 0.000 1.225 2 P CA 0.311 63.394 63.100 -0.029 0.000 0.768 2 P CB 0.209 31.892 31.700 -0.030 0.000 1.020 3 L N -4.249 116.963 121.223 -0.019 0.000 2.062 3 L HA 0.117 4.449 4.340 -0.013 0.000 0.202 3 L C 1.048 177.910 176.870 -0.012 0.000 1.079 3 L CA 1.318 56.150 54.840 -0.014 0.000 0.755 3 L CB -0.611 41.440 42.059 -0.013 0.000 0.913 3 L HN -0.455 7.653 8.230 -0.021 0.110 0.445 4 G N -1.268 107.524 108.800 -0.013 0.000 3.820 4 G HA2 0.065 4.019 3.960 -0.009 0.000 0.293 4 G HA3 0.065 4.019 3.960 -0.010 0.000 0.293 4 G C -0.518 174.375 174.900 -0.012 0.000 1.152 4 G CA -0.899 44.195 45.100 -0.011 0.000 0.921 4 G HN -0.095 8.187 8.290 -0.014 0.000 0.544 5 S N 0.226 115.917 115.700 -0.014 0.000 2.457 5 S HA 0.300 4.762 4.470 -0.014 0.000 0.289 5 S C -0.767 173.826 174.600 -0.012 0.000 1.163 5 S CA -2.927 55.264 58.200 -0.015 0.000 1.078 5 S CB 0.723 63.910 63.200 -0.021 0.000 0.987 5 S HN -0.411 7.812 8.310 -0.015 0.078 0.482 6 P HA -0.080 4.337 4.420 -0.006 0.000 0.213 6 P C -0.640 176.656 177.300 -0.006 0.000 1.170 6 P CA 1.037 64.133 63.100 -0.006 0.000 0.893 6 P CB 0.198 31.895 31.700 -0.005 0.000 0.784 7 R N 0.769 121.265 120.500 -0.006 0.000 2.265 7 R HA 0.126 4.465 4.340 -0.003 0.000 0.314 7 R C -0.836 175.459 176.300 -0.008 0.000 1.053 7 R CA -0.525 55.572 56.100 -0.005 0.000 0.931 7 R CB 0.378 30.677 30.300 -0.002 0.000 1.024 7 R HN 0.027 8.292 8.270 -0.007 0.000 0.457 8 N N 2.106 120.803 118.700 -0.006 0.000 2.417 8 N HA 0.084 4.815 4.740 -0.016 0.000 0.300 8 N C -0.285 175.223 175.510 -0.002 0.000 1.102 8 N CA -0.396 52.649 53.050 -0.009 0.000 0.886 8 N CB 1.998 40.481 38.487 -0.007 0.000 1.203 8 N HN 0.283 8.661 8.380 -0.003 0.000 0.496 9 A N 3.133 125.950 122.820 -0.004 0.000 2.462 9 A HA 0.045 4.375 4.320 0.016 0.000 0.243 9 A C -0.084 177.510 177.584 0.017 0.000 1.076 9 A CA 0.130 52.173 52.037 0.010 0.000 0.773 9 A CB 0.324 19.330 19.000 0.011 0.000 1.010 9 A HN 0.488 8.629 8.150 -0.015 0.000 0.493 10 N N 0.386 119.101 118.700 0.025 0.000 2.132 10 N HA -0.140 4.610 4.740 0.017 0.000 0.187 10 N C -0.551 174.976 175.510 0.028 0.000 1.038 10 N CA 1.274 54.337 53.050 0.023 0.000 0.846 10 N CB 0.115 38.615 38.487 0.022 0.000 1.012 10 N HN 0.204 8.602 8.380 0.030 0.000 0.429 11 D N 0.091 120.516 120.400 0.040 0.000 2.277 11 D HA 0.031 4.693 4.640 0.037 0.000 0.249 11 D C -0.307 176.029 176.300 0.060 0.000 1.134 11 D CA 0.095 54.123 54.000 0.047 0.000 0.863 11 D CB 0.409 41.240 40.800 0.052 0.000 1.143 11 D HN -0.129 8.268 8.370 0.045 0.000 0.458 12 N N 3.654 122.385 118.700 0.053 0.000 2.807 12 N HA 0.002 4.774 4.740 0.054 0.000 0.259 12 N C -1.116 174.446 175.510 0.086 0.000 1.149 12 N CA -0.107 52.977 53.050 0.057 0.000 1.042 12 N CB 0.093 38.602 38.487 0.037 0.000 1.367 12 N HN 0.326 8.732 8.380 0.044 0.000 0.516 13 N N 2.957 121.733 118.700 0.128 0.000 2.558 13 N HA 0.103 4.937 4.740 0.156 0.000 0.233 13 N C 0.351 175.981 175.510 0.200 0.000 1.038 13 N CA -0.725 52.429 53.050 0.174 0.000 0.934 13 N CB 0.492 39.095 38.487 0.192 0.000 1.175 13 N HN -0.268 8.195 8.380 0.138 0.000 0.512 14 Q N 4.093 123.989 119.800 0.160 0.000 2.297 14 Q HA -0.131 4.237 4.340 0.047 0.000 0.204 14 Q C 0.753 176.771 176.000 0.029 0.000 0.962 14 Q CA 1.796 57.638 55.803 0.065 0.000 0.879 14 Q CB -0.099 28.632 28.738 -0.011 0.000 0.947 14 Q HN 0.326 8.697 8.270 0.168 0.000 0.462 15 F N 0.942 120.930 119.950 0.062 0.000 2.913 15 F HA -0.043 4.511 4.527 0.044 0.000 0.293 15 F C -0.902 174.934 175.800 0.060 0.000 1.223 15 F CA -0.117 57.910 58.000 0.046 0.000 1.393 15 F CB -1.765 37.242 39.000 0.011 0.000 1.102 15 F HN -0.269 8.384 8.300 0.406 -0.110 0.524 16 Y N 0.781 121.133 120.300 0.086 0.000 2.159 16 Y HA -0.199 4.402 4.550 0.084 0.000 0.285 16 Y C 0.667 176.600 175.900 0.054 0.000 1.106 16 Y CA 2.825 60.964 58.100 0.066 0.000 1.095 16 Y CB 1.159 39.640 38.460 0.035 0.000 1.015 16 Y HN -0.689 7.632 8.280 0.249 0.109 0.491 17 Q N -0.895 119.074 119.800 0.283 0.000 3.026 17 Q HA -0.010 4.451 4.340 0.202 0.000 0.258 17 Q C 0.490 176.561 176.000 0.119 0.000 1.388 17 Q CA -0.308 55.606 55.803 0.185 0.000 1.000 17 Q CB -1.724 27.103 28.738 0.147 0.000 1.634 17 Q HN 0.285 8.714 8.270 0.265 0.000 0.571 18 Q N 4.130 123.997 119.800 0.112 0.000 2.167 18 Q HA -0.419 3.984 4.340 0.104 0.000 0.202 18 Q C 1.363 177.422 176.000 0.100 0.000 0.970 18 Q CA 3.910 59.780 55.803 0.112 0.000 0.855 18 Q CB -0.074 28.742 28.738 0.130 0.000 0.911 18 Q HN -0.133 8.155 8.270 0.106 0.046 0.438 19 K N -2.519 117.932 120.400 0.085 0.000 2.211 19 K HA -0.272 4.082 4.320 0.057 0.000 0.203 19 K C 1.941 178.583 176.600 0.071 0.000 1.050 19 K CA 2.586 58.913 56.287 0.066 0.000 0.945 19 K CB -0.412 32.120 32.500 0.053 0.000 0.732 19 K HN 0.319 8.599 8.250 0.085 0.021 0.451 20 Q N -2.116 117.748 119.800 0.108 0.000 2.123 20 Q HA -0.167 4.209 4.340 0.059 0.000 0.196 20 Q C 1.873 178.045 176.000 0.287 0.000 0.958 20 Q CA 2.545 58.434 55.803 0.143 0.000 0.841 20 Q CB 0.554 29.407 28.738 0.191 0.000 0.915 20 Q HN -0.644 7.548 8.270 0.115 0.147 0.455 21 R N -0.210 120.474 120.500 0.307 0.000 2.097 21 R HA -0.424 4.308 4.340 0.653 0.000 0.236 21 R C 2.529 179.022 176.300 0.322 0.000 1.135 21 R CA 3.859 60.184 56.100 0.376 0.000 0.934 21 R CB -0.193 30.160 30.300 0.088 0.000 0.846 21 R HN -0.417 7.895 8.270 0.189 0.072 0.431 22 Q N -2.137 117.758 119.800 0.157 0.000 2.369 22 Q HA -0.198 4.209 4.340 0.112 0.000 0.206 22 Q C 2.011 178.028 176.000 0.027 0.000 0.963 22 Q CA 2.679 58.539 55.803 0.095 0.000 0.894 22 Q CB -0.421 28.357 28.738 0.068 0.000 0.965 22 Q HN -0.428 7.922 8.270 0.134 0.000 0.475 23 A N 1.231 124.041 122.820 -0.017 0.000 1.824 23 A HA -0.217 4.060 4.320 -0.070 0.000 0.215 23 A C 2.091 179.520 177.584 -0.258 0.000 1.209 23 A CA 2.949 54.915 52.037 -0.119 0.000 0.614 23 A CB -1.012 17.913 19.000 -0.127 0.000 0.852 23 A HN -0.553 7.460 8.150 0.039 0.161 0.447 24 L N -2.806 118.035 121.223 -0.638 0.000 2.131 24 L HA -0.256 3.769 4.340 -0.524 0.000 0.210 24 L C 2.592 179.238 176.870 -0.373 0.000 1.092 24 L CA 1.603 55.932 54.840 -0.852 0.000 0.759 24 L CB -1.317 39.416 42.059 -2.209 0.000 0.903 24 L HN -0.499 7.251 8.230 -0.799 0.000 0.435 25 G N -2.055 106.678 108.800 -0.111 0.000 2.418 25 G HA2 -0.350 3.727 3.960 0.195 0.000 0.217 25 G HA3 -0.350 3.721 3.960 0.185 0.000 0.217 25 G C 2.042 176.985 174.900 0.072 0.000 1.158 25 G CA 1.854 47.027 45.100 0.122 0.000 0.771 25 G HN -0.316 7.883 8.290 -0.118 0.020 0.545 26 E N 1.089 121.308 120.200 0.031 0.000 2.204 26 E HA -0.276 4.147 4.350 0.122 0.000 0.195 26 E C 1.913 178.552 176.600 0.065 0.000 0.990 26 E CA 3.212 59.654 56.400 0.071 0.000 0.821 26 E CB -0.522 29.205 29.700 0.044 0.000 0.750 26 E HN -0.169 7.997 8.360 -0.007 0.190 0.477 27 Q N -1.175 118.614 119.800 -0.018 0.000 2.170 27 Q HA -0.253 4.041 4.340 -0.077 0.000 0.203 27 Q C 2.682 178.674 176.000 -0.013 0.000 0.976 27 Q CA 2.875 58.643 55.803 -0.058 0.000 0.858 27 Q CB -0.361 28.308 28.738 -0.115 0.000 0.907 27 Q HN -0.659 7.417 8.270 -0.064 0.155 0.433 28 L N -0.480 120.806 121.223 0.103 0.000 2.012 28 L HA -0.312 4.264 4.340 0.394 0.000 0.210 28 L C 1.553 178.587 176.870 0.273 0.000 1.073 28 L CA 3.228 58.224 54.840 0.260 0.000 0.748 28 L CB -0.408 41.795 42.059 0.240 0.000 0.891 28 L HN -0.287 7.855 8.230 0.092 0.143 0.431 29 Y N -1.516 118.826 120.300 0.071 0.000 2.133 29 Y HA -0.260 4.332 4.550 0.070 0.000 0.287 29 Y C 1.847 177.752 175.900 0.009 0.000 1.134 29 Y CA 1.927 60.054 58.100 0.045 0.000 1.133 29 Y CB -0.086 38.383 38.460 0.016 0.000 0.987 29 Y HN -0.934 7.425 8.280 0.273 0.085 0.502 30 K N -2.078 118.198 120.400 -0.207 0.000 2.147 30 K HA -0.458 3.552 4.320 -0.516 0.000 0.205 30 K C 1.922 178.347 176.600 -0.292 0.000 1.049 30 K CA 3.276 59.371 56.287 -0.319 0.000 0.936 30 K CB -0.579 31.821 32.500 -0.166 0.000 0.722 30 K HN 0.068 8.324 8.250 0.011 0.000 0.446 31 K N -1.129 119.097 120.400 -0.291 0.000 2.147 31 K HA -0.220 3.840 4.320 -0.433 0.000 0.205 31 K C 1.568 177.928 176.600 -0.400 0.000 1.049 31 K CA 2.610 58.606 56.287 -0.485 0.000 0.936 31 K CB -0.083 31.831 32.500 -0.978 0.000 0.722 31 K HN -0.411 7.687 8.250 -0.213 0.024 0.446 32 V N -2.199 117.608 119.914 -0.178 0.000 2.346 32 V HA -0.287 3.798 4.120 -0.058 0.000 0.244 32 V C 1.722 177.790 176.094 -0.044 0.000 1.037 32 V CA 3.014 65.296 62.300 -0.029 0.000 1.029 32 V CB 0.463 32.353 31.823 0.112 0.000 0.663 32 V HN -0.679 7.303 8.190 -0.130 0.130 0.454 33 S N -0.725 114.843 115.700 -0.219 0.000 2.607 33 S HA -0.101 4.379 4.470 -0.038 -0.032 0.224 33 S C 1.410 175.929 174.600 -0.136 0.000 0.969 33 S CA 1.099 59.183 58.200 -0.193 0.000 0.927 33 S CB -0.264 62.672 63.200 -0.440 0.000 0.772 33 S HN -0.239 7.846 8.310 -0.375 0.000 0.533 34 A N 1.178 123.908 122.820 -0.150 0.000 2.131 34 A HA -0.179 4.059 4.320 -0.136 0.000 0.220 34 A C 0.345 177.883 177.584 -0.076 0.000 1.158 34 A CA 2.513 54.471 52.037 -0.132 0.000 0.665 34 A CB -0.602 18.294 19.000 -0.173 0.000 0.795 34 A HN -0.126 7.707 8.150 -0.179 0.209 0.460 35 K N -5.871 114.508 120.400 -0.034 0.000 2.353 35 K HA 0.106 4.409 4.320 -0.030 0.000 0.195 35 K C -0.044 176.560 176.600 0.007 0.000 1.031 35 K CA -0.042 56.237 56.287 -0.014 0.000 1.079 35 K CB 1.065 33.560 32.500 -0.009 0.000 0.857 35 K HN -0.243 7.938 8.250 -0.012 0.062 0.535 36 T N -1.154 113.412 114.554 0.019 0.000 2.843 36 T HA -0.019 4.340 4.350 0.015 0.000 0.337 36 T C -1.443 173.268 174.700 0.018 0.000 1.754 36 T CA -0.250 61.869 62.100 0.033 0.000 1.052 36 T CB 1.013 69.926 68.868 0.075 0.000 1.588 36 T HN -0.376 7.669 8.240 0.002 0.197 0.493 37 S N 3.299 119.012 115.700 0.021 0.000 2.699 37 S HA 0.064 4.521 4.470 -0.022 0.000 0.251 37 S C -0.658 173.980 174.600 0.063 0.000 1.179 37 S CA -0.466 57.745 58.200 0.019 0.000 1.200 37 S CB -0.078 63.136 63.200 0.024 0.000 0.848 37 S HN 0.265 8.591 8.310 0.027 0.000 0.472 38 N N 3.474 122.224 118.700 0.084 0.000 2.421 38 N HA -0.081 4.721 4.740 0.102 0.000 0.260 38 N C 0.349 175.938 175.510 0.131 0.000 1.173 38 N CA 0.610 53.728 53.050 0.112 0.000 0.960 38 N CB 0.032 38.612 38.487 0.155 0.000 1.273 38 N HN 0.062 8.386 8.380 0.082 0.106 0.497 39 E N 3.780 124.069 120.200 0.149 0.000 2.209 39 E HA -0.414 4.154 4.350 0.362 0.000 0.196 39 E C 0.739 177.412 176.600 0.120 0.000 0.993 39 E CA 3.198 59.712 56.400 0.190 0.000 0.819 39 E CB 0.148 29.919 29.700 0.119 0.000 0.745 39 E HN -0.157 8.275 8.360 0.121 0.000 0.477 40 E N -3.464 116.787 120.200 0.085 0.000 2.230 40 E HA -0.135 4.234 4.350 0.031 0.000 0.192 40 E C 0.765 177.370 176.600 0.009 0.000 0.987 40 E CA 1.815 58.248 56.400 0.054 0.000 0.841 40 E CB -0.523 29.226 29.700 0.082 0.000 0.783 40 E HN 0.159 8.544 8.360 0.094 0.032 0.481 41 A N 0.318 123.140 122.820 0.003 0.000 1.832 41 A HA -0.183 4.009 4.320 -0.214 0.000 0.214 41 A C 1.269 178.635 177.584 -0.363 0.000 1.242 41 A CA 2.726 54.639 52.037 -0.207 0.000 0.603 41 A CB -0.466 18.505 19.000 -0.050 0.000 0.902 41 A HN -0.687 7.349 8.150 0.064 0.153 0.455 42 A N -2.675 120.053 122.820 -0.153 0.000 2.024 42 A HA -0.363 3.868 4.320 -0.149 0.000 0.220 42 A C 1.885 179.573 177.584 0.173 0.000 1.164 42 A CA 2.811 54.840 52.037 -0.012 0.000 0.643 42 A CB -0.646 18.301 19.000 -0.088 0.000 0.806 42 A HN -0.191 7.931 8.150 -0.047 0.000 0.451 43 G N -3.308 105.592 108.800 0.166 0.000 2.443 43 G HA2 -0.306 3.656 3.960 0.003 0.000 0.219 43 G HA3 -0.306 3.760 3.960 -0.023 -0.121 0.219 43 G C 1.476 176.325 174.900 -0.086 0.000 1.131 43 G CA 1.760 46.871 45.100 0.018 0.000 0.775 43 G HN -0.299 8.066 8.290 0.168 0.026 0.547 44 K N 2.144 122.443 120.400 -0.168 0.000 1.991 44 K HA -0.168 3.947 4.320 -0.341 0.000 0.207 44 K C 2.436 178.901 176.600 -0.224 0.000 1.045 44 K CA 2.032 58.134 56.287 -0.309 0.000 0.937 44 K CB -0.250 31.967 32.500 -0.471 0.000 0.720 44 K HN -0.400 7.588 8.250 -0.162 0.164 0.438 45 I N -0.944 119.526 120.570 -0.165 0.000 2.286 45 I HA -0.428 3.699 4.170 -0.073 0.000 0.248 45 I C 1.791 177.906 176.117 -0.003 0.000 1.115 45 I CA 3.947 65.214 61.300 -0.054 0.000 1.392 45 I CB -0.293 37.746 38.000 0.064 0.000 1.065 45 I HN -0.579 7.498 8.210 -0.221 0.000 0.418 46 T N 1.739 116.317 114.554 0.039 0.000 2.699 46 T HA -0.450 3.961 4.350 0.102 0.000 0.268 46 T C 1.915 176.616 174.700 0.002 0.000 1.036 46 T CA 6.025 68.167 62.100 0.071 0.000 1.147 46 T CB -0.486 68.460 68.868 0.130 0.000 0.862 46 T HN 0.433 8.589 8.240 0.042 0.109 0.446 47 G N -0.661 108.115 108.800 -0.040 0.000 2.432 47 G HA2 -0.235 3.701 3.960 -0.040 0.000 0.219 47 G HA3 -0.235 3.680 3.960 -0.076 0.000 0.219 47 G C 0.465 175.341 174.900 -0.041 0.000 1.135 47 G CA 1.541 46.609 45.100 -0.052 0.000 0.767 47 G HN -0.618 7.629 8.290 -0.059 0.008 0.550 48 M N 0.262 119.836 119.600 -0.044 0.000 2.098 48 M HA -0.209 4.262 4.480 -0.015 0.000 0.262 48 M C 2.130 178.430 176.300 0.000 0.000 1.072 48 M CA 2.781 58.070 55.300 -0.019 0.000 1.133 48 M CB 0.303 32.890 32.600 -0.022 0.000 1.344 48 M HN -0.628 7.491 8.290 -0.056 0.138 0.414 49 I N -2.000 118.551 120.570 -0.032 0.000 3.334 49 I HA -0.202 3.885 4.170 -0.139 0.000 0.282 49 I C 1.707 177.765 176.117 -0.099 0.000 1.313 49 I CA 2.352 63.584 61.300 -0.115 0.000 1.396 49 I CB -0.951 36.932 38.000 -0.195 0.000 1.054 49 I HN 0.133 8.324 8.210 -0.031 0.000 0.495 50 L N -0.904 120.294 121.223 -0.041 0.000 2.650 50 L HA -0.185 4.146 4.340 -0.015 0.000 0.235 50 L C -0.086 176.768 176.870 -0.026 0.000 1.149 50 L CA 0.608 55.434 54.840 -0.023 0.000 0.887 50 L CB -1.677 40.374 42.059 -0.013 0.000 1.021 50 L HN -0.558 7.512 8.230 -0.030 0.142 0.441 51 D N -1.496 118.882 120.400 -0.036 0.000 2.269 51 D HA -0.112 4.526 4.640 -0.004 0.000 0.208 51 D C 0.133 176.413 176.300 -0.033 0.000 0.963 51 D CA 1.933 55.924 54.000 -0.015 0.000 0.864 51 D CB 0.555 41.372 40.800 0.029 0.000 0.936 51 D HN -0.684 7.544 8.370 -0.051 0.112 0.505 52 L N 0.674 121.850 121.223 -0.078 0.000 2.290 52 L HA 0.309 4.616 4.340 -0.055 0.000 0.284 52 L C -2.050 174.791 176.870 -0.049 0.000 1.078 52 L CA -2.598 52.198 54.840 -0.073 0.000 0.815 52 L CB -0.690 41.298 42.059 -0.117 0.000 1.162 52 L HN -0.762 7.368 8.230 -0.111 0.033 0.435 53 P HA 0.052 4.445 4.420 -0.045 0.000 0.271 53 P C -1.150 176.093 177.300 -0.094 0.000 1.228 53 P CA -0.681 62.377 63.100 -0.070 0.000 0.797 53 P CB -0.379 31.264 31.700 -0.094 0.000 0.914 54 P HA -0.336 4.099 4.420 0.025 0.000 0.213 54 P C 1.325 178.390 177.300 -0.393 0.000 1.176 54 P CA 3.097 66.126 63.100 -0.119 0.000 0.919 54 P CB 0.157 31.755 31.700 -0.171 0.000 0.791 55 Q N -4.247 115.147 119.800 -0.677 0.000 2.137 55 Q HA -0.260 2.409 4.340 -2.785 0.000 0.198 55 Q C 2.342 177.964 176.000 -0.630 0.000 0.960 55 Q CA 3.241 58.319 55.803 -1.209 0.000 0.847 55 Q CB -1.130 27.145 28.738 -0.772 0.000 0.915 55 Q HN 0.221 8.206 8.270 -0.475 0.000 0.448 56 E N -0.829 119.185 120.200 -0.310 0.000 2.333 56 E HA -0.202 4.071 4.350 -0.128 0.000 0.198 56 E C 1.681 178.247 176.600 -0.058 0.000 1.007 56 E CA 2.601 58.914 56.400 -0.144 0.000 0.845 56 E CB -0.830 28.809 29.700 -0.102 0.000 0.766 56 E HN 0.196 8.379 8.360 -0.295 0.000 0.507 57 V N -0.932 118.970 119.914 -0.020 0.000 2.878 57 V HA -0.189 3.944 4.120 0.022 0.000 0.250 57 V C 0.597 176.840 176.094 0.248 0.000 1.075 57 V CA 0.452 62.806 62.300 0.090 0.000 1.096 57 V CB 0.033 31.920 31.823 0.107 0.000 0.724 57 V HN -0.110 7.972 8.190 -0.093 0.052 0.467 58 F N 0.893 120.842 119.950 -0.002 0.000 2.043 58 F HA -0.120 4.415 4.527 0.013 0.000 0.297 58 F C -0.917 174.893 175.800 0.016 0.000 1.118 58 F CA 3.123 61.127 58.000 0.006 0.000 1.202 58 F CB -3.781 35.215 39.000 -0.006 0.000 0.965 58 F HN -0.478 7.894 8.300 0.315 0.117 0.482 59 P HA -0.223 4.267 4.420 0.116 0.000 0.219 59 P C -0.122 177.247 177.300 0.114 0.000 1.146 59 P CA 2.342 65.518 63.100 0.127 0.000 0.808 59 P CB -0.422 31.329 31.700 0.085 0.000 0.779 60 L N -3.650 117.648 121.223 0.125 0.000 2.102 60 L HA -0.047 4.373 4.340 0.134 0.000 0.202 60 L C 1.593 178.599 176.870 0.228 0.000 1.076 60 L CA 2.853 57.775 54.840 0.138 0.000 0.761 60 L CB 0.446 42.540 42.059 0.059 0.000 0.921 60 L HN -0.697 7.460 8.230 0.130 0.151 0.444 61 L N -6.052 115.307 121.223 0.227 0.000 2.549 61 L HA -0.171 4.457 4.340 0.480 0.000 0.230 61 L C 1.082 177.984 176.870 0.053 0.000 1.162 61 L CA 2.666 57.647 54.840 0.235 0.000 0.834 61 L CB -1.455 40.705 42.059 0.167 0.000 0.947 61 L HN 0.359 8.705 8.230 0.192 0.000 0.452 62 E N -5.181 115.055 120.200 0.059 0.000 2.460 62 E HA 0.107 4.426 4.350 -0.052 0.000 0.200 62 E C -0.125 176.483 176.600 0.013 0.000 1.011 62 E CA -0.751 55.649 56.400 0.000 0.000 0.912 62 E CB 0.417 30.121 29.700 0.006 0.000 0.953 62 E HN -0.407 7.942 8.360 0.103 0.074 0.494 63 S N -0.306 115.434 115.700 0.066 0.000 2.433 63 S HA 0.105 4.598 4.470 0.039 0.000 0.310 63 S C 0.106 174.767 174.600 0.102 0.000 1.097 63 S CA -2.057 56.186 58.200 0.072 0.000 1.103 63 S CB 1.548 64.800 63.200 0.087 0.000 0.992 63 S HN -0.584 7.670 8.310 0.110 0.122 0.469 64 D N 8.356 128.791 120.400 0.057 0.000 2.104 64 D HA -0.331 4.336 4.640 0.046 0.000 0.194 64 D C 1.484 177.870 176.300 0.144 0.000 0.994 64 D CA 4.046 58.088 54.000 0.070 0.000 0.830 64 D CB 0.204 41.019 40.800 0.025 0.000 0.959 64 D HN 0.685 9.073 8.370 0.030 0.000 0.452 65 E N -0.061 120.207 120.200 0.113 0.000 2.051 65 E HA -0.246 4.354 4.350 0.117 -0.180 0.192 65 E C 2.612 179.302 176.600 0.150 0.000 0.991 65 E CA 2.697 59.167 56.400 0.116 0.000 0.799 65 E CB -0.108 29.640 29.700 0.080 0.000 0.748 65 E HN -0.148 8.262 8.360 0.084 0.000 0.449 66 L N -1.469 119.849 121.223 0.158 0.000 2.191 66 L HA -0.283 4.148 4.340 0.152 0.000 0.212 66 L C 2.020 179.031 176.870 0.236 0.000 1.103 66 L CA 2.741 57.688 54.840 0.178 0.000 0.769 66 L CB -0.616 41.538 42.059 0.160 0.000 0.908 66 L HN -0.685 7.628 8.230 0.139 0.000 0.438 67 F N 0.911 120.930 119.950 0.115 0.000 2.118 67 F HA -0.385 4.240 4.527 0.165 0.000 0.293 67 F C 1.492 177.435 175.800 0.239 0.000 1.102 67 F CA 3.961 62.048 58.000 0.145 0.000 1.247 67 F CB 0.331 39.361 39.000 0.051 0.000 1.017 67 F HN -0.136 8.244 8.300 0.357 0.135 0.475 68 E N -0.759 119.680 120.200 0.398 0.000 2.108 68 E HA -0.559 4.129 4.350 0.563 0.000 0.203 68 E C 2.653 179.376 176.600 0.204 0.000 1.022 68 E CA 3.442 60.053 56.400 0.353 0.000 0.823 68 E CB -0.427 29.412 29.700 0.231 0.000 0.744 68 E HN 0.049 8.631 8.360 0.370 0.000 0.456 69 Q N -2.496 117.381 119.800 0.128 0.000 1.975 69 Q HA -0.337 4.010 4.340 0.011 0.000 0.205 69 Q C 2.420 178.404 176.000 -0.026 0.000 0.990 69 Q CA 3.231 59.052 55.803 0.030 0.000 0.845 69 Q CB -0.056 28.689 28.738 0.011 0.000 0.913 69 Q HN -0.733 7.626 8.270 0.149 0.000 0.420 70 H N -0.505 118.538 119.070 -0.045 0.000 2.293 70 H HA -0.252 4.256 4.556 -0.079 0.000 0.300 70 H C 2.493 177.741 175.328 -0.133 0.000 1.082 70 H CA 3.822 59.806 56.048 -0.108 0.000 1.308 70 H CB 0.601 30.263 29.762 -0.166 0.000 1.375 70 H HN -0.786 7.579 8.280 0.141 0.000 0.495 71 Y N -0.220 119.965 120.300 -0.191 0.000 2.574 71 Y HA -0.271 4.166 4.550 -0.189 0.000 0.294 71 Y C 1.095 176.993 175.900 -0.003 0.000 1.142 71 Y CA 1.748 59.743 58.100 -0.176 0.000 1.314 71 Y CB -0.674 37.653 38.460 -0.222 0.000 0.991 71 Y HN 0.904 9.053 8.280 -0.027 0.115 0.555 72 K N 0.438 120.733 120.400 -0.175 0.000 1.965 72 K HA -0.508 3.620 4.320 -0.320 0.000 0.214 72 K C 1.821 178.289 176.600 -0.219 0.000 1.046 72 K CA 4.037 60.192 56.287 -0.221 0.000 0.944 72 K CB -0.559 31.892 32.500 -0.082 0.000 0.726 72 K HN -0.129 7.901 8.250 -0.029 0.203 0.441 73 E N -1.731 118.387 120.200 -0.137 0.000 2.097 73 E HA -0.354 3.949 4.350 -0.080 0.000 0.196 73 E C 2.512 179.056 176.600 -0.092 0.000 1.000 73 E CA 2.979 59.322 56.400 -0.096 0.000 0.804 73 E CB -0.104 29.550 29.700 -0.076 0.000 0.740 73 E HN -0.653 7.634 8.360 -0.121 0.000 0.454 74 A N -2.533 120.217 122.820 -0.117 0.000 1.968 74 A HA -0.193 4.096 4.320 -0.051 0.000 0.217 74 A C 1.670 179.194 177.584 -0.101 0.000 1.169 74 A CA 2.405 54.390 52.037 -0.087 0.000 0.638 74 A CB -0.537 18.434 19.000 -0.049 0.000 0.812 74 A HN -0.639 7.426 8.150 -0.127 0.009 0.446 75 S N 0.028 115.540 115.700 -0.314 0.000 2.353 75 S HA -0.385 4.048 4.470 -0.062 0.000 0.222 75 S C 1.776 176.365 174.600 -0.018 0.000 1.035 75 S CA 3.056 61.082 58.200 -0.290 0.000 1.025 75 S CB -0.458 62.322 63.200 -0.699 0.000 0.902 75 S HN 0.012 7.818 8.310 -0.448 0.235 0.440 76 A N -0.414 122.373 122.820 -0.054 0.000 1.958 76 A HA -0.366 3.959 4.320 0.008 0.000 0.221 76 A C 1.551 179.187 177.584 0.087 0.000 1.178 76 A CA 2.954 54.997 52.037 0.011 0.000 0.642 76 A CB -0.737 18.259 19.000 -0.006 0.000 0.816 76 A HN -0.573 7.505 8.150 -0.120 0.000 0.453 77 A N -3.219 119.667 122.820 0.110 0.000 2.014 77 A HA -0.160 4.305 4.320 0.241 0.000 0.218 77 A C 1.099 178.867 177.584 0.306 0.000 1.163 77 A CA 2.199 54.367 52.037 0.217 0.000 0.652 77 A CB -0.734 18.369 19.000 0.172 0.000 0.808 77 A HN -0.407 7.667 8.150 0.053 0.107 0.449 78 Y N 0.820 121.174 120.300 0.091 0.000 2.040 78 Y HA -0.485 4.140 4.550 0.124 0.000 0.275 78 Y C 2.019 178.000 175.900 0.136 0.000 1.171 78 Y CA 2.327 60.495 58.100 0.114 0.000 1.123 78 Y CB -0.527 37.991 38.460 0.097 0.000 0.963 78 Y HN 0.062 8.323 8.280 0.243 0.165 0.493 79 E N -2.210 118.180 120.200 0.316 0.000 2.051 79 E HA -0.453 3.985 4.350 0.147 0.000 0.192 79 E C 2.994 179.694 176.600 0.167 0.000 0.991 79 E CA 3.510 60.011 56.400 0.168 0.000 0.799 79 E CB -0.358 29.380 29.700 0.064 0.000 0.748 79 E HN -0.514 7.999 8.360 0.255 0.000 0.449 80 S N 0.933 116.727 115.700 0.157 0.000 2.359 80 S HA -0.318 4.178 4.470 0.043 0.000 0.224 80 S C 2.389 177.032 174.600 0.072 0.000 1.035 80 S CA 3.903 62.156 58.200 0.088 0.000 1.018 80 S CB 0.056 63.297 63.200 0.068 0.000 0.876 80 S HN -0.793 7.617 8.310 0.167 0.000 0.448 81 F N 1.587 121.585 119.950 0.080 0.000 2.163 81 F HA -0.264 4.292 4.527 0.048 0.000 0.297 81 F C 0.870 176.721 175.800 0.086 0.000 1.094 81 F CA 3.823 61.863 58.000 0.067 0.000 1.290 81 F CB 0.240 39.270 39.000 0.049 0.000 1.017 81 F HN 0.506 8.953 8.300 0.435 0.114 0.483 82 K N -4.386 116.209 120.400 0.325 0.000 2.217 82 K HA -0.227 4.235 4.320 0.237 0.000 0.202 82 K C 2.287 178.980 176.600 0.154 0.000 1.051 82 K CA 1.671 58.112 56.287 0.256 0.000 0.952 82 K CB 0.002 32.715 32.500 0.355 0.000 0.736 82 K HN 0.023 8.396 8.250 0.383 0.107 0.453 83 K N -1.254 119.217 120.400 0.118 0.000 2.078 83 K HA 0.014 4.370 4.320 0.061 0.000 0.203 83 K C 2.194 178.811 176.600 0.028 0.000 1.043 83 K CA 2.156 58.480 56.287 0.062 0.000 0.960 83 K CB 0.963 33.490 32.500 0.045 0.000 0.761 83 K HN 0.010 8.124 8.250 0.139 0.220 0.448 84 E N 0.398 120.597 120.200 -0.003 0.000 2.351 84 E HA 0.063 4.395 4.350 -0.029 0.000 0.236 84 E C -0.847 175.715 176.600 -0.063 0.000 1.341 84 E CA -0.941 55.430 56.400 -0.048 0.000 1.579 84 E CB -1.403 28.241 29.700 -0.094 0.000 1.393 84 E HN -0.047 8.200 8.360 0.002 0.114 0.438 85 Q N -0.902 118.897 119.800 -0.002 0.000 2.938 85 Q HA 0.052 4.393 4.340 0.002 0.000 0.343 85 Q C 0.084 176.091 176.000 0.012 0.000 1.185 85 Q CA -0.330 55.486 55.803 0.022 0.000 0.939 85 Q CB -1.711 27.075 28.738 0.080 0.000 1.480 85 Q HN -0.352 7.827 8.270 0.023 0.104 0.442 86 E N 0.032 120.223 120.200 -0.015 0.000 2.511 86 E HA -0.233 4.119 4.350 0.002 0.000 0.196 86 E C 0.268 176.867 176.600 -0.002 0.000 1.066 86 E CA 1.476 57.871 56.400 -0.008 0.000 0.871 86 E CB -0.262 29.426 29.700 -0.020 0.000 0.863 86 E HN -0.367 7.875 8.360 -0.041 0.093 0.520 87 Q N -2.903 116.899 119.800 0.003 0.000 2.339 87 Q HA -0.131 4.215 4.340 0.009 0.000 0.205 87 Q C 0.714 176.732 176.000 0.031 0.000 0.925 87 Q CA 1.426 57.239 55.803 0.016 0.000 0.898 87 Q CB 0.365 29.117 28.738 0.023 0.000 1.013 87 Q HN -0.043 8.139 8.270 -0.001 0.087 0.504 88 Q N -2.129 117.696 119.800 0.041 0.000 2.444 88 Q HA -0.066 4.301 4.340 0.045 0.000 0.206 88 Q C 0.017 176.037 176.000 0.033 0.000 0.948 88 Q CA 0.782 56.612 55.803 0.045 0.000 0.946 88 Q CB 0.429 29.204 28.738 0.060 0.000 1.027 88 Q HN -0.712 7.584 8.270 0.043 0.000 0.513 89 T N 0.661 115.230 114.554 0.026 0.000 2.992 89 T HA -0.024 4.339 4.350 0.023 0.000 0.299 89 T C -0.439 174.271 174.700 0.017 0.000 1.027 89 T CA -0.346 61.766 62.100 0.021 0.000 1.001 89 T CB -0.616 68.262 68.868 0.016 0.000 1.005 89 T HN -0.483 7.701 8.240 0.024 0.071 0.599 90 E N 7.717 127.927 120.200 0.017 0.000 2.366 90 E HA -0.055 4.303 4.350 0.014 0.000 0.266 90 E C -0.008 176.599 176.600 0.012 0.000 1.015 90 E CA 0.769 57.178 56.400 0.014 0.000 0.906 90 E CB 0.517 30.226 29.700 0.015 0.000 0.979 90 E HN -0.084 8.288 8.360 0.020 0.000 0.443 91 Q N 3.987 123.792 119.800 0.010 0.000 2.256 91 Q HA 0.036 4.380 4.340 0.008 0.000 0.232 91 Q C -0.166 175.838 176.000 0.007 0.000 0.965 91 Q CA -0.353 55.455 55.803 0.008 0.000 0.908 91 Q CB 0.719 29.461 28.738 0.006 0.000 1.209 91 Q HN 0.142 8.418 8.270 0.010 0.000 0.489 92 A N 0.000 122.824 122.820 0.006 0.000 2.254 92 A HA 0.000 4.324 4.320 0.006 0.000 0.244 92 A CA 0.000 52.041 52.037 0.006 0.000 0.836 92 A CB 0.000 19.003 19.000 0.006 0.000 0.831 92 A HN 0.000 8.154 8.150 0.006 0.000 0.486