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 1kvi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPSMGVNSV TISVEGMTCN SCVWTIEQQI GKVNGVHHIK VSLEEKNATI DATA SEQUENCE IYDPKLQTPK TLQEAIDDMG FDAVIHNPD 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 4.474 4.480 -0.010 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 D N 0.571 120.961 120.400 -0.016 0.000 3.118 2 D HA 0.226 4.855 4.640 -0.019 0.000 0.286 2 D C -1.527 174.757 176.300 -0.027 0.000 1.255 2 D CA -0.668 53.320 54.000 -0.020 0.000 0.748 2 D CB 0.060 40.849 40.800 -0.018 0.000 1.332 2 D HN -0.028 8.332 8.370 -0.016 0.000 0.575 3 P HA 0.042 4.438 4.420 -0.039 0.000 0.242 3 P C -0.796 176.471 177.300 -0.056 0.000 1.197 3 P CA 0.138 63.215 63.100 -0.039 0.000 0.765 3 P CB 0.606 32.287 31.700 -0.033 0.000 0.936 4 S N -1.997 113.673 115.700 -0.051 0.000 3.706 4 S HA -0.309 4.130 4.470 -0.052 0.000 0.363 4 S C -0.668 173.881 174.600 -0.084 0.000 0.999 4 S CA 0.732 58.892 58.200 -0.067 0.000 1.143 4 S CB -0.855 62.294 63.200 -0.085 0.000 0.902 4 S HN -0.264 7.933 8.310 -0.039 0.090 0.476 5 M N -2.709 116.859 119.600 -0.052 0.000 2.732 5 M HA -0.198 4.273 4.480 -0.014 0.000 0.207 5 M C -1.028 175.248 176.300 -0.040 0.000 0.513 5 M CA 0.216 55.495 55.300 -0.034 0.000 0.652 5 M CB -0.566 32.015 32.600 -0.031 0.000 2.410 5 M HN 0.113 8.380 8.290 -0.038 0.000 0.660 6 G N -3.346 105.423 108.800 -0.051 0.000 2.334 6 G HA2 -0.349 3.576 3.960 -0.058 0.000 0.279 6 G HA3 -0.349 3.594 3.960 -0.029 0.000 0.279 6 G C -1.302 173.547 174.900 -0.084 0.000 0.918 6 G CA 0.580 45.648 45.100 -0.052 0.000 1.314 6 G HN 0.174 8.334 8.290 -0.048 0.101 0.463 7 V N -1.522 118.296 119.914 -0.160 0.000 3.181 7 V HA 0.433 4.517 4.120 -0.228 -0.101 0.308 7 V C -2.090 173.793 176.094 -0.351 0.000 1.214 7 V CA -2.365 59.771 62.300 -0.274 0.000 1.053 7 V CB 3.733 35.291 31.823 -0.442 0.000 1.069 7 V HN -0.659 7.441 8.190 -0.151 0.000 0.441 8 N N -0.140 118.203 118.700 -0.595 0.000 2.455 8 N HA 0.257 4.801 4.740 -0.327 0.000 0.278 8 N C -2.019 173.116 175.510 -0.625 0.000 1.291 8 N CA -1.066 51.611 53.050 -0.621 0.000 0.780 8 N CB 4.900 42.920 38.487 -0.779 0.000 1.520 8 N HN 0.018 7.958 8.380 -0.734 0.000 0.486 9 S N 0.041 115.659 115.700 -0.137 0.000 2.521 9 S HA 0.254 4.931 4.470 0.189 -0.093 0.295 9 S C -1.438 173.379 174.600 0.362 0.000 1.098 9 S CA -1.175 57.113 58.200 0.147 0.000 0.999 9 S CB 1.587 64.821 63.200 0.056 0.000 1.034 9 S HN 0.066 8.334 8.310 -0.070 0.000 0.483 10 V N 6.761 126.903 119.914 0.381 0.000 2.531 10 V HA 0.322 4.541 4.120 0.165 0.000 0.301 10 V C -1.882 174.264 176.094 0.086 0.000 1.034 10 V CA -1.406 61.002 62.300 0.179 0.000 0.865 10 V CB 3.785 35.603 31.823 -0.008 0.000 0.995 10 V HN 0.989 9.302 8.190 0.382 0.106 0.424 11 T N 6.850 121.444 114.554 0.068 0.000 2.859 11 T HA 0.626 5.128 4.350 0.029 -0.135 0.281 11 T C -1.130 173.593 174.700 0.039 0.000 1.005 11 T CA -1.132 60.997 62.100 0.047 0.000 1.025 11 T CB 1.627 70.531 68.868 0.061 0.000 0.977 11 T HN 0.292 8.751 8.240 0.078 -0.172 0.458 12 I N -1.387 119.184 120.570 0.002 0.000 2.865 12 I HA 0.850 5.115 4.170 -0.016 -0.104 0.302 12 I C -2.696 173.393 176.117 -0.046 0.000 1.140 12 I CA -2.155 59.130 61.300 -0.024 0.000 1.021 12 I CB 3.845 41.819 38.000 -0.043 0.000 1.233 12 I HN 0.593 8.796 8.210 -0.013 0.000 0.427 13 S N 0.776 116.432 115.700 -0.074 0.000 2.713 13 S HA 0.418 4.946 4.470 -0.057 -0.092 0.283 13 S C -1.239 173.326 174.600 -0.057 0.000 1.161 13 S CA -1.081 57.075 58.200 -0.074 0.000 0.999 13 S CB 1.586 64.714 63.200 -0.120 0.000 1.039 13 S HN 0.807 8.933 8.310 -0.095 0.127 0.548 14 V N -0.304 119.584 119.914 -0.043 0.000 2.971 14 V HA 0.217 4.335 4.120 -0.002 0.000 0.309 14 V C -2.017 174.078 176.094 0.002 0.000 1.130 14 V CA -1.174 61.117 62.300 -0.016 0.000 0.964 14 V CB 3.742 35.544 31.823 -0.035 0.000 1.029 14 V HN 0.467 8.530 8.190 -0.043 0.101 0.427 15 E N 3.530 123.745 120.200 0.026 0.000 2.835 15 E HA 0.177 4.542 4.350 0.024 0.000 0.183 15 E C -1.259 175.367 176.600 0.045 0.000 0.934 15 E CA -0.315 56.101 56.400 0.026 0.000 1.324 15 E CB 1.944 31.648 29.700 0.008 0.000 1.038 15 E HN -0.087 8.428 8.360 0.044 -0.129 0.481 16 G N -0.675 108.174 108.800 0.082 0.000 3.446 16 G HA2 0.292 4.288 3.960 0.061 0.000 0.314 16 G HA3 0.292 4.639 3.960 0.061 -0.351 0.314 16 G C -1.741 173.274 174.900 0.192 0.000 1.539 16 G CA 0.036 45.190 45.100 0.090 0.000 0.848 16 G HN -0.148 8.156 8.290 0.102 0.047 0.488 17 M N 0.307 120.015 119.600 0.181 0.000 2.508 17 M HA 0.438 5.197 4.480 0.466 0.000 0.275 17 M C -1.604 174.811 176.300 0.190 0.000 1.251 17 M CA -0.214 55.248 55.300 0.270 0.000 1.433 17 M CB 3.165 35.885 32.600 0.199 0.000 1.688 17 M HN -0.271 8.093 8.290 0.124 0.000 0.777 18 T N -2.955 111.710 114.554 0.184 0.000 3.785 18 T HA 0.023 4.434 4.350 0.102 0.000 0.210 18 T C -1.022 173.753 174.700 0.126 0.000 0.600 18 T CA 0.395 62.574 62.100 0.131 0.000 1.026 18 T CB -0.086 68.855 68.868 0.121 0.000 0.743 18 T HN 0.092 8.456 8.240 0.206 0.000 0.328 19 C N 4.369 123.753 119.300 0.140 0.000 2.486 19 C HA 0.335 4.839 4.460 0.073 0.000 0.348 19 C C 1.157 176.237 174.990 0.150 0.000 1.203 19 C CA -1.518 57.562 59.018 0.104 0.000 1.911 19 C CB 3.768 31.552 27.740 0.073 0.000 2.340 19 C HN -0.064 8.266 8.230 0.168 0.000 0.511 20 N N 3.619 122.352 118.700 0.055 0.000 2.096 20 N HA -0.491 4.410 4.740 0.268 0.000 0.195 20 N C 0.955 176.641 175.510 0.293 0.000 1.017 20 N CA 3.135 56.216 53.050 0.053 0.000 0.870 20 N CB -1.380 36.840 38.487 -0.444 0.000 1.024 20 N HN 0.519 8.879 8.380 -0.033 0.000 0.434 21 S N -1.173 114.610 115.700 0.138 0.000 2.441 21 S HA -0.330 4.223 4.470 0.139 0.000 0.242 21 S C 2.263 176.944 174.600 0.134 0.000 1.018 21 S CA 2.569 60.855 58.200 0.143 0.000 0.988 21 S CB -0.702 62.562 63.200 0.108 0.000 0.778 21 S HN 0.104 8.449 8.310 0.066 0.005 0.498 22 C N 2.033 121.425 119.300 0.154 0.000 3.617 22 C HA -0.423 4.024 4.460 -0.021 0.000 0.295 22 C C 1.348 176.064 174.990 -0.457 0.000 1.224 22 C CA 5.122 64.094 59.018 -0.077 0.000 1.817 22 C CB -0.102 27.717 27.740 0.131 0.000 2.043 22 C HN 0.676 8.841 8.230 0.218 0.196 0.427 23 V N -0.839 118.898 119.914 -0.295 0.000 2.453 23 V HA -0.293 3.493 4.120 -0.557 0.000 0.247 23 V C 1.715 177.602 176.094 -0.344 0.000 1.048 23 V CA 2.828 64.853 62.300 -0.459 0.000 1.049 23 V CB -0.165 31.305 31.823 -0.588 0.000 0.672 23 V HN -0.080 8.059 8.190 -0.084 0.000 0.457 24 W N -1.774 119.441 121.300 -0.142 0.000 2.355 24 W HA -0.245 4.373 4.660 -0.069 0.000 0.309 24 W C 1.885 178.352 176.519 -0.087 0.000 1.206 24 W CA 4.436 61.729 57.345 -0.086 0.000 1.284 24 W CB -0.798 28.629 29.460 -0.055 0.000 1.145 24 W HN -0.194 8.180 8.180 0.322 0.000 0.502 25 T N 0.922 115.554 114.554 0.129 0.000 2.788 25 T HA -0.330 4.067 4.350 0.078 0.000 0.268 25 T C 1.900 176.585 174.700 -0.024 0.000 1.044 25 T CA 4.578 66.710 62.100 0.053 0.000 1.139 25 T CB -0.680 68.221 68.868 0.056 0.000 0.867 25 T HN -0.639 7.581 8.240 0.159 0.116 0.454 26 I N 1.606 122.093 120.570 -0.139 0.000 2.252 26 I HA -0.514 3.598 4.170 -0.097 0.000 0.245 26 I C 1.615 177.665 176.117 -0.112 0.000 1.102 26 I CA 4.494 65.693 61.300 -0.168 0.000 1.385 26 I CB -0.227 37.549 38.000 -0.374 0.000 1.064 26 I HN -0.629 7.370 8.210 -0.208 0.086 0.414 27 E N -0.989 119.131 120.200 -0.132 0.000 2.204 27 E HA -0.314 3.981 4.350 -0.092 0.000 0.194 27 E C 2.739 179.326 176.600 -0.022 0.000 0.989 27 E CA 2.777 59.121 56.400 -0.094 0.000 0.824 27 E CB -0.659 28.948 29.700 -0.156 0.000 0.756 27 E HN 0.526 8.584 8.360 -0.174 0.197 0.477 28 Q N -0.783 119.020 119.800 0.005 0.000 2.046 28 Q HA -0.302 4.062 4.340 0.040 0.000 0.200 28 Q C 2.416 178.427 176.000 0.017 0.000 0.975 28 Q CA 3.393 59.214 55.803 0.030 0.000 0.836 28 Q CB 0.024 28.791 28.738 0.048 0.000 0.896 28 Q HN -0.119 8.024 8.270 0.002 0.128 0.428 29 Q N -0.819 118.987 119.800 0.009 0.000 1.990 29 Q HA -0.267 4.082 4.340 0.015 0.000 0.200 29 Q C 3.191 179.195 176.000 0.006 0.000 0.980 29 Q CA 3.090 58.900 55.803 0.010 0.000 0.832 29 Q CB -0.003 28.742 28.738 0.012 0.000 0.897 29 Q HN -0.642 7.631 8.270 0.004 0.000 0.427 30 I N -0.907 119.660 120.570 -0.004 0.000 2.399 30 I HA -0.392 3.777 4.170 -0.002 0.000 0.254 30 I C 0.718 176.844 176.117 0.014 0.000 1.146 30 I CA 2.628 63.927 61.300 -0.003 0.000 1.412 30 I CB 0.100 38.087 38.000 -0.022 0.000 1.076 30 I HN -0.153 8.048 8.210 -0.015 0.000 0.432 31 G N -3.858 104.952 108.800 0.016 0.000 2.603 31 G HA2 -0.075 3.909 3.960 0.038 0.000 0.214 31 G HA3 -0.075 3.904 3.960 0.031 0.000 0.214 31 G C -0.101 174.806 174.900 0.013 0.000 1.140 31 G CA 0.683 45.799 45.100 0.026 0.000 0.800 31 G HN -0.465 7.702 8.290 0.009 0.129 0.533 32 K N -0.715 119.692 120.400 0.011 0.000 2.397 32 K HA 0.055 4.374 4.320 -0.000 0.000 0.202 32 K C 0.117 176.720 176.600 0.004 0.000 1.022 32 K CA -0.241 56.049 56.287 0.006 0.000 1.141 32 K CB 0.227 32.733 32.500 0.010 0.000 0.857 32 K HN -0.338 7.740 8.250 0.013 0.179 0.514 33 V N -1.703 118.215 119.914 0.008 0.000 2.788 33 V HA -0.220 3.904 4.120 0.007 0.000 0.251 33 V C -0.441 175.657 176.094 0.007 0.000 1.068 33 V CA 1.634 63.939 62.300 0.008 0.000 1.090 33 V CB 0.751 32.580 31.823 0.011 0.000 0.710 33 V HN -0.106 7.912 8.190 0.011 0.178 0.467 34 N N -2.163 116.540 118.700 0.005 0.000 3.704 34 N HA 0.034 4.769 4.740 -0.008 0.000 0.346 34 N C 0.140 175.632 175.510 -0.031 0.000 1.289 34 N CA 0.183 53.231 53.050 -0.003 0.000 0.660 34 N CB 0.677 39.175 38.487 0.019 0.000 3.327 34 N HN -0.783 7.600 8.380 0.005 0.000 0.479 35 G N 2.333 111.109 108.800 -0.041 0.000 3.414 35 G HA2 -0.013 3.847 3.960 -0.166 0.000 0.258 35 G HA3 -0.013 3.864 3.960 -0.137 0.000 0.258 35 G C -0.630 174.161 174.900 -0.181 0.000 1.348 35 G CA -0.217 44.801 45.100 -0.137 0.000 1.319 35 G HN 0.248 8.532 8.290 -0.009 0.000 0.555 36 V N 1.337 121.211 119.914 -0.066 0.000 2.450 36 V HA -0.292 3.910 4.120 0.136 0.000 0.281 36 V C 0.247 176.291 176.094 -0.083 0.000 1.019 36 V CA -0.154 62.157 62.300 0.018 0.000 1.062 36 V CB -0.851 31.003 31.823 0.053 0.000 0.979 36 V HN -0.630 7.425 8.190 -0.039 0.111 0.477 37 H N 7.829 126.814 119.070 -0.141 0.000 2.524 37 H HA -0.153 4.275 4.556 -0.214 0.000 0.301 37 H C -0.001 175.194 175.328 -0.220 0.000 1.033 37 H CA 2.450 58.316 56.048 -0.303 0.000 1.179 37 H CB 0.530 29.914 29.762 -0.631 0.000 1.446 37 H HN 0.321 8.800 8.280 0.332 0.000 0.617 38 H N -5.235 113.940 119.070 0.176 0.000 2.908 38 H HA 0.301 4.900 4.556 0.071 0.000 0.350 38 H C -1.367 174.000 175.328 0.066 0.000 1.217 38 H CA -1.478 54.623 56.048 0.089 0.000 1.168 38 H CB 2.918 32.724 29.762 0.073 0.000 1.891 38 H HN -0.269 7.742 8.280 -0.449 0.000 0.566 39 I N -8.009 112.694 120.570 0.222 0.000 3.229 39 I HA 0.856 5.220 4.170 0.113 -0.126 0.313 39 I C -2.250 173.875 176.117 0.014 0.000 1.317 39 I CA -1.876 59.482 61.300 0.097 0.000 0.940 39 I CB 4.514 42.548 38.000 0.057 0.000 1.315 39 I HN 0.244 8.573 8.210 0.198 0.000 0.484 40 K N -1.104 119.265 120.400 -0.051 0.000 2.598 40 K HA 0.331 4.608 4.320 -0.072 0.000 0.271 40 K C -2.683 173.804 176.600 -0.188 0.000 0.947 40 K CA -0.343 55.890 56.287 -0.090 0.000 0.854 40 K CB 4.632 37.101 32.500 -0.052 0.000 1.401 40 K HN 0.411 8.627 8.250 -0.058 0.000 0.415 41 V N -2.017 117.719 119.914 -0.298 0.000 2.960 41 V HA 0.655 4.690 4.120 -0.316 -0.104 0.315 41 V C -1.398 174.552 176.094 -0.240 0.000 1.087 41 V CA -2.378 59.671 62.300 -0.418 0.000 0.982 41 V CB 3.158 34.401 31.823 -0.968 0.000 1.039 41 V HN 0.131 8.172 8.190 -0.250 0.000 0.437 42 S N 2.253 117.847 115.700 -0.177 0.000 2.381 42 S HA 0.379 4.864 4.470 0.024 0.000 0.193 42 S C 0.576 175.164 174.600 -0.019 0.000 1.287 42 S CA -0.968 57.208 58.200 -0.041 0.000 1.199 42 S CB 0.675 63.860 63.200 -0.024 0.000 1.214 42 S HN 0.068 8.253 8.310 -0.209 0.000 0.444 43 L N 4.455 125.696 121.223 0.030 0.000 2.189 43 L HA -0.289 4.059 4.340 0.015 0.000 0.214 43 L C 1.723 178.619 176.870 0.044 0.000 1.097 43 L CA 2.868 57.739 54.840 0.051 0.000 0.764 43 L CB -0.640 41.504 42.059 0.141 0.000 0.900 43 L HN 0.356 8.638 8.230 0.088 0.000 0.436 44 E N 0.685 120.914 120.200 0.048 0.000 2.097 44 E HA -0.333 4.040 4.350 0.039 0.000 0.196 44 E C 1.345 177.958 176.600 0.022 0.000 1.000 44 E CA 2.727 59.149 56.400 0.036 0.000 0.804 44 E CB -0.444 29.277 29.700 0.036 0.000 0.740 44 E HN 0.344 8.699 8.360 0.060 0.042 0.454 45 E N -3.925 116.282 120.200 0.013 0.000 2.548 45 E HA 0.150 4.507 4.350 0.012 0.000 0.206 45 E C -1.423 175.176 176.600 -0.001 0.000 1.005 45 E CA -1.115 55.290 56.400 0.008 0.000 0.951 45 E CB 0.788 30.492 29.700 0.007 0.000 1.035 45 E HN -0.547 7.721 8.360 0.009 0.097 0.470 46 K N -1.596 118.801 120.400 -0.005 0.000 4.007 46 K HA -0.407 3.903 4.320 -0.017 0.000 0.279 46 K C -1.767 174.812 176.600 -0.036 0.000 0.919 46 K CA 1.142 57.420 56.287 -0.016 0.000 0.800 46 K CB -1.616 30.882 32.500 -0.004 0.000 1.572 46 K HN -0.204 7.825 8.250 0.003 0.223 0.443 47 N N -3.976 114.689 118.700 -0.060 0.000 3.373 47 N HA 0.385 5.230 4.740 -0.068 -0.146 0.275 47 N C -2.865 172.578 175.510 -0.112 0.000 1.489 47 N CA -0.308 52.701 53.050 -0.068 0.000 0.872 47 N CB 2.745 41.213 38.487 -0.032 0.000 1.555 47 N HN -0.623 7.714 8.380 -0.073 0.000 0.500 48 A N -4.394 118.366 122.820 -0.100 0.000 2.555 48 A HA 0.375 4.704 4.320 -0.153 -0.100 0.297 48 A C -2.434 175.104 177.584 -0.076 0.000 1.060 48 A CA 0.171 52.128 52.037 -0.133 0.000 0.710 48 A CB 3.422 22.302 19.000 -0.200 0.000 1.282 48 A HN 0.735 8.845 8.150 -0.068 0.000 0.399 49 T N 3.908 118.425 114.554 -0.061 0.000 2.794 49 T HA 0.596 4.948 4.350 0.004 0.000 0.280 49 T C -1.487 173.220 174.700 0.012 0.000 0.987 49 T CA -1.640 60.453 62.100 -0.013 0.000 0.993 49 T CB 1.279 70.139 68.868 -0.013 0.000 0.939 49 T HN 0.360 8.550 8.240 -0.082 0.000 0.449 50 I N 3.634 124.239 120.570 0.060 0.000 2.894 50 I HA 0.693 5.060 4.170 0.129 -0.119 0.302 50 I C -2.841 173.408 176.117 0.221 0.000 1.188 50 I CA -2.098 59.272 61.300 0.116 0.000 1.014 50 I CB 3.810 41.846 38.000 0.061 0.000 1.242 50 I HN 0.414 8.663 8.210 0.065 0.000 0.430 51 I N -1.529 119.203 120.570 0.270 0.000 3.474 51 I HA 0.805 5.275 4.170 0.366 -0.081 0.294 51 I C -1.235 175.145 176.117 0.439 0.000 1.185 51 I CA -3.276 58.203 61.300 0.298 0.000 1.003 51 I CB 2.683 40.746 38.000 0.104 0.000 1.327 51 I HN -0.218 8.146 8.210 0.257 0.000 0.541 52 Y N -7.265 113.083 120.300 0.080 0.000 2.393 52 Y HA 0.206 4.828 4.550 0.119 0.000 0.320 52 Y C -2.620 173.339 175.900 0.099 0.000 1.241 52 Y CA -1.637 56.520 58.100 0.095 0.000 1.122 52 Y CB 1.467 39.955 38.460 0.047 0.000 1.322 52 Y HN 0.348 8.423 8.280 -0.341 0.000 0.441 53 D N 3.771 124.241 120.400 0.117 0.000 2.358 53 D HA 0.351 4.982 4.640 -0.015 0.000 0.258 53 D C 0.030 176.360 176.300 0.050 0.000 1.223 53 D CA -1.796 52.235 54.000 0.051 0.000 0.886 53 D CB 0.915 41.775 40.800 0.101 0.000 1.120 53 D HN 0.330 8.808 8.370 0.181 0.000 0.482 54 P HA 0.057 4.757 4.420 0.158 -0.186 0.222 54 P C 0.167 177.494 177.300 0.045 0.000 1.153 54 P CA 1.446 64.576 63.100 0.051 0.000 0.798 54 P CB 0.396 32.092 31.700 -0.007 0.000 0.796 55 K N -4.534 115.879 120.400 0.021 0.000 2.439 55 K HA -0.136 4.195 4.320 0.018 0.000 0.197 55 K C 0.602 177.219 176.600 0.027 0.000 1.041 55 K CA 2.191 58.490 56.287 0.020 0.000 0.970 55 K CB -0.289 32.218 32.500 0.011 0.000 0.773 55 K HN 0.044 8.271 8.250 0.006 0.027 0.479 56 L N -3.707 117.540 121.223 0.039 0.000 2.730 56 L HA 0.244 4.599 4.340 0.025 0.000 0.236 56 L C 0.063 176.965 176.870 0.052 0.000 1.061 56 L CA 0.171 55.032 54.840 0.035 0.000 0.898 56 L CB 1.798 43.872 42.059 0.025 0.000 1.270 56 L HN -0.624 7.457 8.230 0.049 0.178 0.500 57 Q N -5.178 114.674 119.800 0.087 0.000 3.348 57 Q HA 0.298 4.681 4.340 0.070 0.000 0.330 57 Q C -1.385 174.708 176.000 0.155 0.000 0.928 57 Q CA -1.645 54.222 55.803 0.106 0.000 0.823 57 Q CB 3.518 32.331 28.738 0.125 0.000 1.774 57 Q HN 0.194 8.402 8.270 0.099 0.121 0.433 58 T N -4.096 110.556 114.554 0.165 0.000 2.658 58 T HA 0.343 4.901 4.350 0.347 0.000 0.305 58 T C -2.220 172.453 174.700 -0.046 0.000 1.551 58 T CA -1.495 60.711 62.100 0.177 0.000 0.985 58 T CB -0.445 68.477 68.868 0.091 0.000 1.731 58 T HN -0.194 8.112 8.240 0.111 0.000 0.486 59 P HA 0.013 4.049 4.420 -0.639 0.000 0.226 59 P C 1.113 178.315 177.300 -0.164 0.000 1.153 59 P CA 1.649 64.573 63.100 -0.292 0.000 0.777 59 P CB 0.399 32.022 31.700 -0.129 0.000 0.794 60 K N -1.517 118.836 120.400 -0.079 0.000 2.025 60 K HA -0.223 4.069 4.320 -0.047 0.000 0.207 60 K C 2.189 178.753 176.600 -0.059 0.000 1.049 60 K CA 3.834 60.091 56.287 -0.051 0.000 0.933 60 K CB -0.612 31.876 32.500 -0.020 0.000 0.714 60 K HN 0.228 8.405 8.250 -0.044 0.046 0.438 61 T N 1.401 115.920 114.554 -0.058 0.000 2.699 61 T HA -0.295 4.038 4.350 -0.028 0.000 0.268 61 T C 1.814 176.471 174.700 -0.071 0.000 1.036 61 T CA 4.697 66.769 62.100 -0.048 0.000 1.147 61 T CB -0.486 68.362 68.868 -0.033 0.000 0.862 61 T HN -0.480 7.731 8.240 -0.049 0.000 0.446 62 L N -0.996 120.149 121.223 -0.129 0.000 2.042 62 L HA -0.458 3.818 4.340 -0.106 0.000 0.210 62 L C 1.882 178.702 176.870 -0.083 0.000 1.076 62 L CA 4.599 59.359 54.840 -0.132 0.000 0.749 62 L CB -0.802 41.117 42.059 -0.233 0.000 0.893 62 L HN -0.498 7.623 8.230 -0.179 0.002 0.432 63 Q N -1.431 118.322 119.800 -0.078 0.000 2.061 63 Q HA -0.498 3.816 4.340 -0.043 0.000 0.204 63 Q C 2.322 178.305 176.000 -0.028 0.000 0.984 63 Q CA 3.746 59.521 55.803 -0.047 0.000 0.846 63 Q CB -0.450 28.263 28.738 -0.042 0.000 0.902 63 Q HN -0.458 7.663 8.270 -0.096 0.091 0.421 64 E N -1.025 119.159 120.200 -0.027 0.000 2.150 64 E HA -0.308 4.037 4.350 -0.008 0.000 0.193 64 E C 2.130 178.727 176.600 -0.005 0.000 0.985 64 E CA 2.347 58.739 56.400 -0.012 0.000 0.814 64 E CB 0.093 29.786 29.700 -0.012 0.000 0.752 64 E HN -0.228 8.036 8.360 -0.035 0.075 0.466 65 A N -0.019 122.794 122.820 -0.013 0.000 1.851 65 A HA -0.306 4.019 4.320 0.007 0.000 0.216 65 A C 2.020 179.618 177.584 0.022 0.000 1.195 65 A CA 3.270 55.307 52.037 -0.000 0.000 0.622 65 A CB -0.613 18.375 19.000 -0.021 0.000 0.831 65 A HN 0.307 8.217 8.150 -0.028 0.223 0.444 66 I N -2.042 118.538 120.570 0.016 0.000 2.163 66 I HA -0.516 3.707 4.170 0.088 0.000 0.243 66 I C 1.701 177.847 176.117 0.050 0.000 1.085 66 I CA 3.857 65.186 61.300 0.049 0.000 1.347 66 I CB -0.225 37.789 38.000 0.024 0.000 1.044 66 I HN -0.431 7.776 8.210 -0.006 0.000 0.408 67 D N -2.218 118.195 120.400 0.022 0.000 2.309 67 D HA -0.261 4.386 4.640 0.010 0.000 0.212 67 D C 0.919 177.230 176.300 0.019 0.000 0.968 67 D CA 2.623 56.631 54.000 0.014 0.000 0.882 67 D CB -0.141 40.661 40.800 0.003 0.000 0.918 67 D HN -0.647 7.729 8.370 0.010 0.000 0.503 68 D N -1.554 118.864 120.400 0.030 0.000 2.162 68 D HA -0.094 4.559 4.640 0.021 0.000 0.205 68 D C 1.218 177.549 176.300 0.052 0.000 0.964 68 D CA 1.765 55.785 54.000 0.034 0.000 0.847 68 D CB 0.577 41.397 40.800 0.034 0.000 0.988 68 D HN -0.403 7.787 8.370 0.033 0.200 0.480 69 M N -2.483 117.175 119.600 0.097 0.000 2.224 69 M HA -0.012 4.538 4.480 0.117 0.000 0.253 69 M C 1.589 177.903 176.300 0.023 0.000 1.115 69 M CA 1.974 57.362 55.300 0.147 0.000 1.168 69 M CB 1.343 34.180 32.600 0.396 0.000 1.288 69 M HN -0.462 7.892 8.290 0.106 0.000 0.446 70 G N -4.248 104.574 108.800 0.036 0.000 2.901 70 G HA2 -0.239 3.696 3.960 -0.043 0.000 0.194 70 G HA3 -0.239 3.610 3.960 -0.185 0.000 0.194 70 G C -1.147 173.692 174.900 -0.102 0.000 1.020 70 G CA -0.244 44.801 45.100 -0.092 0.000 0.787 70 G HN -0.517 7.868 8.290 0.159 0.000 0.477 71 F N 2.428 122.371 119.950 -0.011 0.000 2.433 71 F HA -0.248 4.274 4.527 -0.009 0.000 0.398 71 F C 0.494 176.280 175.800 -0.023 0.000 1.002 71 F CA -0.484 57.507 58.000 -0.015 0.000 1.053 71 F CB -0.849 38.141 39.000 -0.017 0.000 0.928 71 F HN -0.494 7.828 8.300 0.037 0.000 0.529 72 D N 2.211 122.659 120.400 0.080 0.000 2.483 72 D HA -0.204 4.450 4.640 0.024 0.000 0.261 72 D C -1.215 175.114 176.300 0.048 0.000 1.318 72 D CA 0.482 54.507 54.000 0.041 0.000 1.201 72 D CB -1.376 39.431 40.800 0.011 0.000 1.127 72 D HN 0.179 8.565 8.370 0.027 0.000 0.519 73 A N 2.133 124.981 122.820 0.046 0.000 2.342 73 A HA 0.454 4.898 4.320 -0.000 -0.125 0.323 73 A C -1.549 176.023 177.584 -0.021 0.000 1.125 73 A CA -1.405 50.638 52.037 0.009 0.000 0.785 73 A CB 2.876 21.884 19.000 0.014 0.000 1.221 73 A HN -0.084 8.087 8.150 0.055 0.012 0.463 74 V N 2.845 122.729 119.914 -0.050 0.000 2.581 74 V HA 0.388 4.479 4.120 -0.049 0.000 0.303 74 V C -1.705 174.341 176.094 -0.081 0.000 1.041 74 V CA -2.477 59.782 62.300 -0.069 0.000 0.907 74 V CB 3.817 35.580 31.823 -0.100 0.000 0.994 74 V HN -0.134 8.020 8.190 -0.059 0.000 0.442 75 I N 7.200 127.738 120.570 -0.052 0.000 2.970 75 I HA 0.091 4.383 4.170 -0.012 -0.130 0.310 75 I C -0.019 176.117 176.117 0.031 0.000 1.010 75 I CA 0.021 61.312 61.300 -0.015 0.000 1.228 75 I CB 1.277 39.272 38.000 -0.008 0.000 1.433 75 I HN 0.341 8.525 8.210 -0.043 0.000 0.573 76 H N 1.652 120.716 119.070 -0.011 0.000 3.230 76 H HA 0.096 4.649 4.556 -0.005 0.000 0.259 76 H C -0.955 174.374 175.328 0.002 0.000 1.195 76 H CA -0.955 55.090 56.048 -0.004 0.000 1.112 76 H CB 1.314 31.073 29.762 -0.005 0.000 1.638 76 H HN 0.200 8.565 8.280 0.142 0.000 0.624 77 N N 0.621 119.394 118.700 0.122 0.000 2.372 77 N HA 0.338 5.102 4.740 0.041 0.000 0.285 77 N C -0.813 174.729 175.510 0.054 0.000 1.008 77 N CA -1.824 51.265 53.050 0.066 0.000 0.880 77 N CB 0.274 38.804 38.487 0.072 0.000 1.239 77 N HN -0.187 8.258 8.380 0.109 0.000 0.484 78 P HA 0.135 4.575 4.420 0.034 0.000 0.218 78 P C -0.959 176.364 177.300 0.038 0.000 1.152 78 P CA 1.624 64.745 63.100 0.034 0.000 0.826 78 P CB 0.628 32.343 31.700 0.024 0.000 0.790 79 D N 0.000 120.430 120.400 0.049 0.000 6.856 79 D HA 0.000 4.681 4.640 0.068 0.000 0.175 79 D CA 0.000 54.041 54.000 0.068 0.000 0.868 79 D CB 0.000 40.829 40.800 0.048 0.000 0.688 79 D HN 0.000 8.398 8.370 0.046 0.000 0.683