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 1f40_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 3.630 3.960 -0.550 0.000 0.244 1 G C 0.000 174.496 174.900 -0.674 0.000 0.946 1 G CA 0.000 44.500 45.100 -1.001 0.000 0.502 2 V N 0.322 120.002 119.914 -0.391 0.000 2.735 2 V HA 0.939 5.223 4.120 -0.110 -0.230 0.310 2 V C -2.089 173.945 176.094 -0.100 0.000 1.061 2 V CA -2.939 59.269 62.300 -0.154 0.000 0.913 2 V CB 3.530 35.315 31.823 -0.063 0.000 1.005 2 V HN -0.034 7.937 8.190 -0.365 0.000 0.428 3 Q N 7.723 127.493 119.800 -0.051 0.000 2.333 3 Q HA 0.322 4.638 4.340 -0.040 0.000 0.267 3 Q C -1.977 174.014 176.000 -0.014 0.000 1.012 3 Q CA -1.575 54.209 55.803 -0.032 0.000 0.824 3 Q CB 3.064 31.789 28.738 -0.022 0.000 1.290 3 Q HN 0.456 8.708 8.270 -0.029 0.000 0.449 4 V N 8.168 128.074 119.914 -0.013 0.000 2.347 4 V HA 0.234 4.459 4.120 -0.011 -0.112 0.280 4 V C -0.941 175.154 176.094 0.001 0.000 1.021 4 V CA -0.739 61.556 62.300 -0.008 0.000 0.847 4 V CB 1.397 33.215 31.823 -0.008 0.000 0.990 4 V HN 0.452 8.633 8.190 -0.016 0.000 0.444 5 E N 9.208 129.412 120.200 0.007 0.000 2.165 5 E HA 0.414 4.769 4.350 0.008 0.000 0.266 5 E C -1.086 175.521 176.600 0.012 0.000 0.889 5 E CA -1.763 54.643 56.400 0.010 0.000 0.756 5 E CB 2.755 32.462 29.700 0.011 0.000 1.131 5 E HN 0.684 8.943 8.360 0.008 0.107 0.411 6 T N 6.607 121.169 114.554 0.013 0.000 2.884 6 T HA -0.148 4.315 4.350 0.014 -0.105 0.298 6 T C -0.615 174.092 174.700 0.013 0.000 0.998 6 T CA 1.852 63.960 62.100 0.014 0.000 1.124 6 T CB 0.506 69.384 68.868 0.017 0.000 0.931 6 T HN 0.476 8.724 8.240 0.013 0.000 0.531 7 I N 6.269 126.847 120.570 0.013 0.000 2.899 7 I HA 0.010 4.187 4.170 0.011 0.000 0.257 7 I C 0.026 176.149 176.117 0.010 0.000 1.115 7 I CA 1.074 62.382 61.300 0.012 0.000 1.451 7 I CB 1.255 39.265 38.000 0.015 0.000 1.251 7 I HN 1.012 9.112 8.210 0.014 0.118 0.456 8 S N -1.165 114.541 115.700 0.010 0.000 2.547 8 S HA 0.489 4.962 4.470 0.006 0.000 0.281 8 S C -2.539 172.063 174.600 0.004 0.000 1.118 8 S CA -2.405 55.799 58.200 0.007 0.000 0.947 8 S CB 1.354 64.558 63.200 0.007 0.000 1.053 8 S HN -0.284 7.920 8.310 0.012 0.112 0.482 9 P HA 0.024 4.446 4.420 0.003 0.000 0.272 9 P C -0.683 176.606 177.300 -0.019 0.000 1.223 9 P CA -0.260 62.838 63.100 -0.003 0.000 0.784 9 P CB 0.677 32.376 31.700 -0.001 0.000 0.923 10 G N 0.286 109.063 108.800 -0.037 0.000 2.606 10 G HA2 0.236 4.119 3.960 -0.063 0.000 0.262 10 G HA3 0.236 4.268 3.960 -0.109 -0.138 0.262 10 G C -0.838 174.007 174.900 -0.093 0.000 1.394 10 G CA -0.651 44.403 45.100 -0.077 0.000 1.044 10 G HN -0.045 8.229 8.290 -0.027 0.000 0.553 11 D N -1.847 118.468 120.400 -0.141 0.000 2.355 11 D HA -0.047 4.548 4.640 -0.074 0.000 0.218 11 D C 1.187 177.417 176.300 -0.116 0.000 1.004 11 D CA -0.790 53.141 54.000 -0.116 0.000 0.880 11 D CB -0.062 40.667 40.800 -0.119 0.000 0.911 11 D HN -0.292 7.967 8.370 -0.184 0.000 0.528 12 G N -1.221 107.474 108.800 -0.175 0.000 2.168 12 G HA2 -0.342 3.612 3.960 -0.010 0.000 0.263 12 G HA3 -0.342 3.624 3.960 0.010 0.000 0.263 12 G C 0.019 174.881 174.900 -0.063 0.000 0.977 12 G CA 1.080 46.136 45.100 -0.073 0.000 0.659 12 G HN -0.392 7.696 8.290 -0.239 0.058 0.533 13 R N -3.716 116.638 120.500 -0.244 0.000 2.646 13 R HA 0.184 4.624 4.340 0.167 0.000 0.226 13 R C -0.608 175.599 176.300 -0.155 0.000 0.928 13 R CA 0.081 56.141 56.100 -0.066 0.000 1.010 13 R CB 2.542 32.830 30.300 -0.019 0.000 1.516 13 R HN 0.082 8.472 8.270 -0.352 -0.331 0.621 14 T N 5.699 120.029 114.554 -0.373 0.000 3.029 14 T HA 0.228 4.532 4.350 -0.077 0.000 0.346 14 T C -1.789 172.692 174.700 -0.367 0.000 1.211 14 T CA 0.165 62.124 62.100 -0.236 0.000 1.009 14 T CB -0.634 68.137 68.868 -0.162 0.000 1.084 14 T HN -0.097 8.331 8.240 -0.455 -0.461 0.536 15 F N 6.740 126.681 119.950 -0.015 0.000 2.422 15 F HA 0.601 5.287 4.527 -0.017 -0.169 0.333 15 F C -1.271 174.516 175.800 -0.021 0.000 1.095 15 F CA -3.191 54.799 58.000 -0.016 0.000 1.038 15 F CB 1.241 40.235 39.000 -0.010 0.000 1.156 15 F HN -0.500 7.922 8.300 0.205 0.000 0.483 16 P HA 0.234 4.832 4.420 0.014 -0.170 0.271 16 P C -1.619 175.717 177.300 0.059 0.000 1.218 16 P CA -0.583 62.546 63.100 0.049 0.000 0.780 16 P CB 1.094 32.796 31.700 0.004 0.000 0.901 17 K N -0.276 120.138 120.400 0.024 0.000 2.340 17 K HA 0.224 4.565 4.320 0.035 0.000 0.244 17 K C -0.465 176.140 176.600 0.007 0.000 0.973 17 K CA -2.399 53.902 56.287 0.023 0.000 0.828 17 K CB 2.863 35.374 32.500 0.020 0.000 1.226 17 K HN 0.118 8.615 8.250 -0.000 -0.247 0.437 18 R N 0.838 121.347 120.500 0.015 0.000 2.537 18 R HA -0.602 3.907 4.340 0.021 -0.156 0.281 18 R C 1.336 177.636 176.300 0.000 0.000 0.988 18 R CA 2.378 58.487 56.100 0.014 0.000 1.077 18 R CB -0.362 29.949 30.300 0.019 0.000 0.932 18 R HN 0.313 8.595 8.270 0.020 0.000 0.409 19 G N 6.462 115.258 108.800 -0.006 0.000 2.213 19 G HA2 -0.471 3.483 3.960 -0.011 0.000 0.236 19 G HA3 -0.471 3.483 3.960 -0.011 0.000 0.236 19 G C -0.909 173.968 174.900 -0.038 0.000 0.991 19 G CA -0.406 44.684 45.100 -0.016 0.000 0.629 19 G HN 0.892 9.183 8.290 0.001 0.000 0.517 20 Q N 1.432 121.200 119.800 -0.054 0.000 2.259 20 Q HA 0.054 4.353 4.340 -0.069 0.000 0.246 20 Q C -0.720 175.193 176.000 -0.145 0.000 0.920 20 Q CA -0.202 55.552 55.803 -0.082 0.000 0.895 20 Q CB 1.674 30.367 28.738 -0.075 0.000 1.220 20 Q HN -0.270 7.899 8.270 -0.043 0.075 0.439 21 T N 5.727 120.192 114.554 -0.149 0.000 2.749 21 T HA 0.144 4.485 4.350 -0.276 -0.157 0.295 21 T C -0.511 174.034 174.700 -0.257 0.000 0.936 21 T CA 1.454 63.427 62.100 -0.212 0.000 1.060 21 T CB 0.101 68.882 68.868 -0.144 0.000 0.904 21 T HN 0.235 8.409 8.240 -0.111 0.000 0.500 22 C N 8.744 127.773 119.300 -0.451 0.000 2.369 22 C HA 0.208 4.650 4.460 -0.226 -0.118 0.358 22 C C -1.515 173.363 174.990 -0.187 0.000 1.274 22 C CA -0.117 58.679 59.018 -0.370 0.000 1.935 22 C CB 0.786 28.171 27.740 -0.591 0.000 2.431 22 C HN 0.967 8.784 8.230 -0.689 0.000 0.545 23 V N 7.016 126.891 119.914 -0.065 0.000 2.334 23 V HA 0.349 4.600 4.120 0.006 -0.127 0.281 23 V C -1.353 174.784 176.094 0.073 0.000 1.016 23 V CA -0.636 61.663 62.300 -0.002 0.000 0.832 23 V CB 0.093 31.890 31.823 -0.043 0.000 0.999 23 V HN 0.398 8.545 8.190 -0.071 0.000 0.439 24 V N 2.068 122.108 119.914 0.211 0.000 2.914 24 V HA 0.916 5.280 4.120 0.166 -0.144 0.314 24 V C -1.793 174.476 176.094 0.291 0.000 1.084 24 V CA -3.366 59.101 62.300 0.277 0.000 0.963 24 V CB 4.197 36.290 31.823 0.450 0.000 1.025 24 V HN 0.805 9.163 8.190 0.281 0.000 0.432 25 H N 2.346 121.575 119.070 0.266 0.000 2.499 25 H HA 0.869 5.565 4.556 0.234 0.000 0.340 25 H C -0.786 174.728 175.328 0.311 0.000 1.148 25 H CA -1.979 54.205 56.048 0.226 0.000 1.215 25 H CB 3.403 33.228 29.762 0.105 0.000 1.529 25 H HN 0.080 8.524 8.280 0.274 0.000 0.510 26 Y N -0.891 119.634 120.300 0.374 0.000 2.597 26 Y HA 1.104 6.061 4.550 0.263 -0.249 0.340 26 Y C -2.078 173.927 175.900 0.176 0.000 1.097 26 Y CA -2.334 55.953 58.100 0.313 0.000 1.037 26 Y CB 3.215 41.988 38.460 0.521 0.000 1.305 26 Y HN 0.768 9.120 8.280 0.121 0.000 0.463 27 T N 2.989 117.682 114.554 0.232 0.000 2.881 27 T HA 0.281 4.676 4.350 -0.126 -0.121 0.291 27 T C -1.589 173.097 174.700 -0.022 0.000 0.990 27 T CA -0.259 61.843 62.100 0.002 0.000 0.976 27 T CB 2.713 71.534 68.868 -0.079 0.000 0.970 27 T HN 0.593 9.037 8.240 0.340 0.000 0.438 28 G N 4.751 113.337 108.800 -0.357 0.000 2.343 28 G HA2 0.798 4.230 3.960 -1.131 0.000 0.319 28 G HA3 0.798 3.672 3.960 -1.810 0.000 0.319 28 G C -2.701 171.326 174.900 -1.454 0.000 1.126 28 G CA -1.423 42.926 45.100 -1.252 0.000 0.889 28 G HN 1.036 9.143 8.290 -0.305 0.000 0.457 29 M N 3.260 122.350 119.600 -0.849 0.000 2.572 29 M HA 0.743 5.239 4.480 -0.295 -0.193 0.299 29 M C -1.489 174.856 176.300 0.074 0.000 1.205 29 M CA -0.634 54.482 55.300 -0.306 0.000 0.876 29 M CB 5.221 37.722 32.600 -0.165 0.000 1.728 29 M HN 1.051 8.906 8.290 -0.725 0.000 0.458 30 L N -0.086 121.251 121.223 0.191 0.000 2.456 30 L HA 0.210 4.662 4.340 0.187 0.000 0.257 30 L C 1.656 178.573 176.870 0.077 0.000 1.162 30 L CA -0.908 54.028 54.840 0.160 0.000 0.808 30 L CB 0.615 42.758 42.059 0.139 0.000 1.136 30 L HN 0.519 8.851 8.230 0.169 0.000 0.466 31 E N 2.346 122.584 120.200 0.064 0.000 2.267 31 E HA -0.406 3.968 4.350 0.040 0.000 0.197 31 E C 0.216 176.835 176.600 0.031 0.000 0.998 31 E CA 3.080 59.506 56.400 0.044 0.000 0.830 31 E CB -0.096 29.629 29.700 0.043 0.000 0.751 31 E HN 0.796 9.198 8.360 0.070 0.000 0.491 32 D N -5.219 115.200 120.400 0.031 0.000 2.328 32 D HA -0.066 4.584 4.640 0.018 0.000 0.226 32 D C 0.816 177.125 176.300 0.015 0.000 1.066 32 D CA -0.388 53.625 54.000 0.022 0.000 0.861 32 D CB -1.169 39.644 40.800 0.022 0.000 0.912 32 D HN -0.611 7.743 8.370 0.040 0.040 0.521 33 G N -0.269 108.538 108.800 0.012 0.000 2.213 33 G HA2 -0.483 3.469 3.960 -0.014 0.000 0.236 33 G HA3 -0.483 3.474 3.960 -0.005 0.000 0.236 33 G C -0.756 174.138 174.900 -0.010 0.000 0.991 33 G CA -0.209 44.888 45.100 -0.005 0.000 0.629 33 G HN -0.029 8.202 8.290 0.019 0.070 0.517 34 K N 2.796 123.204 120.400 0.013 0.000 2.412 34 K HA -0.110 4.212 4.320 0.004 0.000 0.284 34 K C -0.675 175.932 176.600 0.012 0.000 1.046 34 K CA 0.176 56.475 56.287 0.020 0.000 0.999 34 K CB 0.651 33.179 32.500 0.046 0.000 0.941 34 K HN -0.495 7.981 8.250 0.025 -0.211 0.474 35 K N 7.135 127.512 120.400 -0.037 0.000 2.322 35 K HA -0.004 4.319 4.320 -0.248 -0.152 0.283 35 K C 0.285 176.866 176.600 -0.032 0.000 1.042 35 K CA 0.734 56.945 56.287 -0.126 0.000 0.958 35 K CB 0.370 32.799 32.500 -0.120 0.000 0.984 35 K HN 0.326 8.558 8.250 -0.029 0.000 0.473 36 F N 3.175 123.087 119.950 -0.063 0.000 2.717 36 F HA 0.302 4.800 4.527 -0.049 0.000 0.297 36 F C -0.523 175.253 175.800 -0.040 0.000 1.113 36 F CA -1.171 56.794 58.000 -0.058 0.000 1.319 36 F CB 0.955 39.908 39.000 -0.077 0.000 1.097 36 F HN 0.516 8.404 8.300 -0.687 0.000 0.595 37 D N -1.302 119.000 120.400 -0.163 0.000 2.728 37 D HA 0.191 4.817 4.640 -0.023 0.000 0.249 37 D C -2.728 173.472 176.300 -0.168 0.000 1.225 37 D CA 0.540 54.511 54.000 -0.048 0.000 0.748 37 D CB 2.577 43.474 40.800 0.162 0.000 1.326 37 D HN -0.740 7.321 8.370 -0.516 0.000 0.426 38 S N 0.875 116.442 115.700 -0.221 0.000 2.592 38 S HA 0.474 4.782 4.470 -0.552 -0.170 0.275 38 S C 0.716 175.064 174.600 -0.421 0.000 1.169 38 S CA -0.859 57.110 58.200 -0.384 0.000 0.958 38 S CB 1.169 64.225 63.200 -0.241 0.000 1.095 38 S HN 0.129 8.345 8.310 -0.156 0.000 0.471 39 S N 7.614 122.926 115.700 -0.647 0.000 2.461 39 S HA -0.030 4.345 4.470 -0.157 0.000 0.228 39 S C 1.522 176.040 174.600 -0.138 0.000 1.005 39 S CA 2.567 60.620 58.200 -0.246 0.000 0.942 39 S CB 0.062 63.241 63.200 -0.035 0.000 0.776 39 S HN 0.647 8.293 8.310 -1.107 0.000 0.514 40 R N 0.912 121.208 120.500 -0.339 0.000 2.096 40 R HA -0.247 3.597 4.340 -0.826 0.000 0.235 40 R C 2.532 178.696 176.300 -0.228 0.000 1.127 40 R CA 3.126 58.942 56.100 -0.472 0.000 0.968 40 R CB -0.183 29.875 30.300 -0.403 0.000 0.861 40 R HN -0.660 7.364 8.270 -0.350 0.036 0.440 41 D N -1.025 119.276 120.400 -0.165 0.000 2.219 41 D HA -0.136 4.449 4.640 -0.091 0.000 0.205 41 D C 0.938 177.203 176.300 -0.058 0.000 0.970 41 D CA 2.521 56.461 54.000 -0.099 0.000 0.851 41 D CB -0.722 40.026 40.800 -0.088 0.000 0.943 41 D HN -0.450 7.802 8.370 -0.191 0.003 0.488 42 R N -3.591 116.884 120.500 -0.042 0.000 2.276 42 R HA 0.072 4.415 4.340 0.004 0.000 0.196 42 R C 0.361 176.685 176.300 0.040 0.000 0.961 42 R CA -0.420 55.685 56.100 0.008 0.000 1.024 42 R CB 0.463 30.783 30.300 0.033 0.000 0.940 42 R HN -0.610 7.490 8.270 -0.069 0.129 0.480 43 N N -2.762 115.961 118.700 0.039 0.000 2.725 43 N HA -0.381 4.405 4.740 0.078 0.000 0.249 43 N C -1.530 174.089 175.510 0.181 0.000 1.103 43 N CA 1.454 54.559 53.050 0.093 0.000 0.707 43 N CB -0.897 37.615 38.487 0.043 0.000 1.043 43 N HN -0.110 8.076 8.380 -0.021 0.182 0.553 44 K N -0.522 120.021 120.400 0.240 0.000 2.541 44 K HA 0.400 4.789 4.320 0.115 0.000 0.250 44 K C -2.866 173.832 176.600 0.164 0.000 0.950 44 K CA -2.826 53.557 56.287 0.160 0.000 0.805 44 K CB 2.088 34.655 32.500 0.111 0.000 1.166 44 K HN -0.822 7.563 8.250 0.264 0.023 0.430 45 P HA -0.105 4.162 4.420 -0.393 -0.083 0.268 45 P C -1.571 175.820 177.300 0.152 0.000 1.208 45 P CA -0.045 62.950 63.100 -0.175 0.000 0.777 45 P CB 0.522 32.073 31.700 -0.249 0.000 0.875 46 F N 3.820 123.868 119.950 0.164 0.000 2.404 46 F HA 0.205 4.853 4.527 0.203 0.000 0.339 46 F C -1.655 174.290 175.800 0.241 0.000 1.105 46 F CA -1.081 57.077 58.000 0.264 0.000 1.087 46 F CB 3.015 42.313 39.000 0.498 0.000 1.143 46 F HN 0.671 9.242 8.300 0.452 0.000 0.491 47 K N 6.159 126.268 120.400 -0.484 0.000 2.221 47 K HA 0.842 5.300 4.320 -0.119 -0.210 0.258 47 K C -0.959 175.386 176.600 -0.425 0.000 0.944 47 K CA -1.585 54.511 56.287 -0.319 0.000 0.823 47 K CB 2.152 34.525 32.500 -0.211 0.000 1.113 47 K HN 0.129 7.991 8.250 -0.647 0.000 0.431 48 F N 0.364 120.158 119.950 -0.260 0.000 2.613 48 F HA 0.454 4.945 4.527 -0.223 -0.098 0.310 48 F C -2.710 173.068 175.800 -0.038 0.000 1.085 48 F CA -2.329 55.581 58.000 -0.151 0.000 0.945 48 F CB 3.312 42.322 39.000 0.017 0.000 1.298 48 F HN 0.479 8.673 8.300 -0.177 0.000 0.455 49 M N 2.395 121.986 119.600 -0.016 0.000 2.144 49 M HA 0.508 5.037 4.480 -0.236 -0.190 0.356 49 M C -1.050 175.275 176.300 0.043 0.000 1.217 49 M CA -1.098 54.147 55.300 -0.092 0.000 1.087 49 M CB 2.115 34.701 32.600 -0.024 0.000 1.609 49 M HN 0.219 8.876 8.290 0.103 -0.305 0.467 50 L N 6.991 128.165 121.223 -0.082 0.000 2.513 50 L HA -0.312 4.341 4.340 0.304 -0.130 0.272 50 L C 0.823 177.748 176.870 0.093 0.000 1.187 50 L CA 1.100 55.991 54.840 0.085 0.000 0.895 50 L CB 0.016 42.085 42.059 0.016 0.000 1.147 50 L HN 0.489 8.580 8.230 -0.232 0.000 0.483 51 G N 3.881 112.762 108.800 0.135 0.000 2.176 51 G HA2 -0.448 3.561 3.960 0.082 0.000 0.253 51 G HA3 -0.448 3.548 3.960 0.060 0.000 0.253 51 G C 0.081 175.023 174.900 0.071 0.000 0.979 51 G CA 0.806 45.956 45.100 0.084 0.000 0.641 51 G HN 0.260 8.946 8.290 0.201 -0.275 0.530 52 K N 0.312 120.766 120.400 0.090 0.000 2.487 52 K HA -0.067 4.280 4.320 0.046 0.000 0.192 52 K C 0.066 176.702 176.600 0.060 0.000 1.027 52 K CA -0.061 56.266 56.287 0.067 0.000 1.054 52 K CB 0.612 33.155 32.500 0.071 0.000 0.824 52 K HN -0.672 7.586 8.250 0.127 0.068 0.510 53 Q N -3.442 116.397 119.800 0.065 0.000 2.487 53 Q HA -0.354 4.100 4.340 0.025 -0.099 0.279 53 Q C -0.960 175.057 176.000 0.028 0.000 1.228 53 Q CA 1.174 56.997 55.803 0.034 0.000 0.873 53 Q CB -2.348 26.399 28.738 0.015 0.000 1.260 53 Q HN -0.199 8.254 8.270 0.088 -0.130 0.471 54 E N -3.805 116.425 120.200 0.050 0.000 2.526 54 E HA 0.103 4.468 4.350 0.025 0.000 0.208 54 E C -0.825 175.769 176.600 -0.011 0.000 0.997 54 E CA -0.027 56.397 56.400 0.039 0.000 0.961 54 E CB 0.485 30.229 29.700 0.074 0.000 1.030 54 E HN 0.474 8.888 8.360 0.090 0.000 0.483 55 V N -4.140 115.724 119.914 -0.083 0.000 3.158 55 V HA 0.306 4.261 4.120 -0.275 0.000 0.315 55 V C -0.871 175.081 176.094 -0.237 0.000 1.148 55 V CA -2.729 59.413 62.300 -0.265 0.000 1.042 55 V CB 2.868 34.370 31.823 -0.536 0.000 1.101 55 V HN -0.939 7.232 8.190 -0.032 0.000 0.448 56 I N -5.181 115.178 120.570 -0.352 0.000 2.779 56 I HA 0.105 4.117 4.170 -0.264 0.000 0.285 56 I C 0.623 176.663 176.117 -0.129 0.000 1.134 56 I CA -0.242 60.882 61.300 -0.292 0.000 1.398 56 I CB 0.569 38.294 38.000 -0.458 0.000 1.404 56 I HN -0.009 7.879 8.210 -0.536 0.000 0.587 57 R N 4.623 125.052 120.500 -0.118 0.000 2.105 57 R HA -0.407 3.909 4.340 -0.040 0.000 0.239 57 R C 1.779 178.143 176.300 0.106 0.000 1.135 57 R CA 3.181 59.241 56.100 -0.066 0.000 0.967 57 R CB -0.176 29.968 30.300 -0.259 0.000 0.861 57 R HN 0.811 8.975 8.270 -0.176 0.000 0.442 58 G N -3.344 105.587 108.800 0.219 0.000 2.471 58 G HA2 -0.220 3.985 3.960 0.408 0.000 0.219 58 G HA3 -0.220 3.912 3.960 0.286 0.000 0.219 58 G C 1.051 176.050 174.900 0.164 0.000 1.125 58 G CA 1.354 46.630 45.100 0.294 0.000 0.775 58 G HN 0.205 8.584 8.290 0.147 0.000 0.548 59 W N 1.610 122.818 121.300 -0.152 0.000 2.408 59 W HA -0.320 4.216 4.660 -0.207 0.000 0.311 59 W C 1.768 178.237 176.519 -0.084 0.000 1.190 59 W CA 3.971 61.174 57.345 -0.237 0.000 1.321 59 W CB -0.209 28.942 29.460 -0.514 0.000 1.143 59 W HN -0.284 7.920 8.180 0.247 0.124 0.501 60 E N -2.832 117.468 120.200 0.167 0.000 2.114 60 E HA -0.470 4.068 4.350 0.312 0.000 0.199 60 E C 2.736 179.424 176.600 0.146 0.000 1.008 60 E CA 3.449 59.964 56.400 0.192 0.000 0.810 60 E CB -0.936 28.841 29.700 0.129 0.000 0.739 60 E HN -0.510 7.928 8.360 0.130 0.000 0.456 61 E N -2.830 117.442 120.200 0.120 0.000 2.112 61 E HA -0.117 4.288 4.350 0.091 0.000 0.190 61 E C 2.271 178.905 176.600 0.057 0.000 0.979 61 E CA 2.010 58.472 56.400 0.103 0.000 0.814 61 E CB -0.047 29.748 29.700 0.159 0.000 0.762 61 E HN -0.412 8.018 8.360 0.131 0.009 0.460 62 G N -0.975 107.835 108.800 0.015 0.000 2.408 62 G HA2 -0.096 3.851 3.960 -0.021 0.000 0.213 62 G HA3 -0.096 3.857 3.960 -0.109 -0.058 0.213 62 G C 1.770 176.636 174.900 -0.057 0.000 1.177 62 G CA 1.402 46.473 45.100 -0.048 0.000 0.802 62 G HN -0.361 7.749 8.290 0.022 0.193 0.533 63 V N 2.813 122.681 119.914 -0.076 0.000 2.626 63 V HA -0.268 3.809 4.120 -0.071 0.000 0.252 63 V C 1.729 177.870 176.094 0.077 0.000 1.067 63 V CA 2.592 64.880 62.300 -0.019 0.000 1.081 63 V CB -0.910 30.952 31.823 0.065 0.000 0.686 63 V HN 0.345 8.479 8.190 -0.095 0.000 0.468 64 A N -1.880 120.999 122.820 0.098 0.000 2.125 64 A HA -0.280 4.110 4.320 0.118 0.000 0.219 64 A C 0.289 177.938 177.584 0.108 0.000 1.156 64 A CA 2.070 54.169 52.037 0.103 0.000 0.671 64 A CB -0.582 18.466 19.000 0.081 0.000 0.794 64 A HN -0.654 7.540 8.150 0.098 0.014 0.459 65 Q N -4.138 115.712 119.800 0.083 0.000 2.444 65 Q HA -0.138 4.212 4.340 0.018 0.000 0.206 65 Q C -0.040 176.097 176.000 0.229 0.000 0.948 65 Q CA -0.003 55.851 55.803 0.085 0.000 0.946 65 Q CB 0.360 29.116 28.738 0.030 0.000 1.027 65 Q HN -0.618 7.526 8.270 0.057 0.161 0.513 66 M N -0.853 118.889 119.600 0.236 0.000 2.404 66 M HA 0.202 4.789 4.480 0.179 0.000 0.338 66 M C -1.243 175.117 176.300 0.100 0.000 1.150 66 M CA -0.547 54.854 55.300 0.168 0.000 1.016 66 M CB 2.822 35.449 32.600 0.045 0.000 1.672 66 M HN -0.241 7.983 8.290 0.187 0.177 0.448 67 S N 1.004 116.597 115.700 -0.179 0.000 2.646 67 S HA 0.515 4.709 4.470 -0.795 -0.201 0.276 67 S C 0.234 174.672 174.600 -0.271 0.000 1.222 67 S CA -1.463 56.390 58.200 -0.578 0.000 1.014 67 S CB 1.307 64.007 63.200 -0.833 0.000 0.991 67 S HN 0.233 8.503 8.310 -0.067 0.000 0.533 68 V N 1.057 120.822 119.914 -0.248 0.000 2.617 68 V HA -0.612 3.447 4.120 -0.101 0.000 0.304 68 V C 0.632 176.659 176.094 -0.111 0.000 1.040 68 V CA 2.887 65.103 62.300 -0.139 0.000 1.149 68 V CB -0.514 31.236 31.823 -0.121 0.000 0.914 68 V HN 0.018 8.017 8.190 -0.319 0.000 0.487 69 G N 5.148 113.909 108.800 -0.066 0.000 2.213 69 G HA2 -0.461 3.485 3.960 -0.025 0.000 0.226 69 G HA3 -0.461 3.470 3.960 -0.049 0.000 0.226 69 G C -1.258 173.625 174.900 -0.028 0.000 0.992 69 G CA -0.421 44.654 45.100 -0.042 0.000 0.632 69 G HN 0.647 8.905 8.290 -0.054 0.000 0.511 70 Q N 1.349 121.127 119.800 -0.037 0.000 2.293 70 Q HA -0.031 4.503 4.340 -0.014 -0.203 0.251 70 Q C -1.772 174.229 176.000 0.001 0.000 0.930 70 Q CA 0.035 55.826 55.803 -0.019 0.000 0.893 70 Q CB 2.395 31.118 28.738 -0.024 0.000 1.215 70 Q HN -0.429 7.748 8.270 -0.056 0.059 0.425 71 R N 4.973 125.478 120.500 0.009 0.000 2.439 71 R HA 0.860 5.414 4.340 0.027 -0.198 0.310 71 R C -2.150 174.160 176.300 0.016 0.000 0.955 71 R CA -1.481 54.632 56.100 0.021 0.000 0.853 71 R CB 3.119 33.435 30.300 0.028 0.000 1.171 71 R HN 0.728 8.895 8.270 0.006 0.107 0.449 72 A N 5.920 128.748 122.820 0.014 0.000 2.556 72 A HA 0.721 5.222 4.320 0.015 -0.172 0.294 72 A C -2.998 174.597 177.584 0.019 0.000 1.091 72 A CA -1.399 50.644 52.037 0.011 0.000 0.704 72 A CB 4.686 23.685 19.000 -0.002 0.000 1.300 72 A HN 1.180 9.339 8.150 0.016 0.000 0.406 73 K N 1.262 121.677 120.400 0.025 0.000 2.240 73 K HA 0.883 5.473 4.320 0.066 -0.230 0.271 73 K C -1.519 175.106 176.600 0.041 0.000 1.018 73 K CA -1.759 54.554 56.287 0.044 0.000 0.874 73 K CB 2.475 34.997 32.500 0.037 0.000 1.098 73 K HN 0.711 8.867 8.250 0.019 0.106 0.458 74 L N 8.365 129.630 121.223 0.071 0.000 2.276 74 L HA 0.727 5.301 4.340 0.020 -0.222 0.286 74 L C -0.894 176.053 176.870 0.128 0.000 1.024 74 L CA -1.375 53.501 54.840 0.060 0.000 0.826 74 L CB 1.216 43.267 42.059 -0.013 0.000 1.211 74 L HN 0.966 9.162 8.230 0.120 0.106 0.422 75 T N 8.642 123.245 114.554 0.081 0.000 2.744 75 T HA 0.476 5.067 4.350 0.129 -0.164 0.291 75 T C -0.931 173.818 174.700 0.081 0.000 0.957 75 T CA 0.511 62.666 62.100 0.091 0.000 1.002 75 T CB 0.634 69.531 68.868 0.048 0.000 0.919 75 T HN 0.722 8.988 8.240 0.043 0.000 0.468 76 I N 8.475 129.129 120.570 0.140 0.000 2.389 76 I HA 0.478 4.816 4.170 0.046 -0.141 0.288 76 I C -0.786 175.400 176.117 0.115 0.000 0.999 76 I CA -1.541 59.838 61.300 0.131 0.000 1.129 76 I CB 2.585 40.740 38.000 0.258 0.000 1.288 76 I HN 0.878 9.197 8.210 0.182 0.000 0.444 77 S N 7.272 123.001 115.700 0.049 0.000 2.579 77 S HA 0.339 4.854 4.470 0.074 0.000 0.275 77 S C 0.105 174.794 174.600 0.147 0.000 1.345 77 S CA -1.213 57.033 58.200 0.077 0.000 1.031 77 S CB 0.032 63.248 63.200 0.028 0.000 0.892 77 S HN 0.383 8.664 8.310 -0.049 0.000 0.529 78 P HA -0.204 4.359 4.420 0.123 -0.070 0.216 78 P C 0.331 177.707 177.300 0.127 0.000 1.150 78 P CA 2.086 65.265 63.100 0.132 0.000 0.837 78 P CB 0.005 31.788 31.700 0.139 0.000 0.786 79 D N -4.012 116.491 120.400 0.172 0.000 2.350 79 D HA -0.241 4.445 4.640 0.076 0.000 0.216 79 D C -0.308 176.065 176.300 0.123 0.000 0.968 79 D CA 1.780 55.869 54.000 0.150 0.000 0.894 79 D CB -1.701 39.207 40.800 0.180 0.000 0.909 79 D HN 0.385 8.849 8.370 0.187 0.018 0.520 80 Y N -1.357 118.938 120.300 -0.008 0.000 2.524 80 Y HA 0.031 4.562 4.550 -0.032 0.000 0.266 80 Y C -1.863 173.992 175.900 -0.075 0.000 1.180 80 Y CA 0.203 58.288 58.100 -0.025 0.000 1.244 80 Y CB 0.713 39.177 38.460 0.008 0.000 1.125 80 Y HN -0.286 8.056 8.280 0.385 0.169 0.524 81 A N 0.354 123.168 122.820 -0.009 0.000 2.841 81 A HA 0.283 4.394 4.320 -0.348 0.000 0.188 81 A C -0.998 176.335 177.584 -0.419 0.000 1.149 81 A CA 0.149 52.041 52.037 -0.241 0.000 1.384 81 A CB 0.423 19.406 19.000 -0.027 0.000 1.874 81 A HN -0.372 7.607 8.150 0.029 0.188 0.643 82 Y N -0.273 120.036 120.300 0.015 0.000 2.458 82 Y HA 0.040 4.575 4.550 -0.025 0.000 0.256 82 Y C 1.162 177.027 175.900 -0.059 0.000 1.159 82 Y CA 0.031 58.116 58.100 -0.025 0.000 1.261 82 Y CB 0.349 38.791 38.460 -0.030 0.000 1.119 82 Y HN 0.191 8.488 8.280 0.028 0.000 0.524 83 G N 0.571 109.394 108.800 0.039 0.000 2.596 83 G HA2 -0.513 3.523 3.960 0.015 0.000 0.295 83 G HA3 -0.513 3.435 3.960 -0.019 0.000 0.295 83 G C -0.444 174.348 174.900 -0.179 0.000 1.240 83 G CA 0.864 45.951 45.100 -0.022 0.000 0.985 83 G HN -0.011 8.173 8.290 0.043 0.131 0.555 84 A N 1.327 124.003 122.820 -0.240 0.000 2.123 84 A HA 0.162 3.783 4.320 -1.165 0.000 0.214 84 A C 0.727 178.159 177.584 -0.254 0.000 1.152 84 A CA 2.292 54.037 52.037 -0.487 0.000 0.728 84 A CB -0.017 18.856 19.000 -0.211 0.000 0.814 84 A HN 0.393 8.477 8.150 -0.111 0.000 0.464 85 T N -2.388 112.095 114.554 -0.118 0.000 2.812 85 T HA -0.143 4.156 4.350 -0.085 0.000 0.264 85 T C 0.341 174.988 174.700 -0.088 0.000 1.042 85 T CA 2.201 64.252 62.100 -0.081 0.000 1.140 85 T CB 0.582 69.424 68.868 -0.042 0.000 0.870 85 T HN -0.623 7.547 8.240 -0.081 0.022 0.445 86 G N -0.004 108.772 108.800 -0.041 0.000 2.698 86 G HA2 -0.399 3.572 3.960 0.019 0.000 0.233 86 G HA3 -0.399 3.663 3.960 -0.096 -0.160 0.233 86 G C -2.015 172.781 174.900 -0.173 0.000 1.352 86 G CA -0.359 44.704 45.100 -0.062 0.000 0.879 86 G HN -0.446 7.741 8.290 0.005 0.106 0.567 87 H N 2.146 120.968 119.070 -0.414 0.000 2.638 87 H HA 0.447 4.753 4.556 -0.416 0.000 0.317 87 H C -1.518 173.638 175.328 -0.285 0.000 1.006 87 H CA -2.924 52.833 56.048 -0.485 0.000 1.222 87 H CB 2.052 31.336 29.762 -0.795 0.000 1.419 87 H HN -0.066 7.962 8.280 -0.234 0.112 0.489 88 P HA -0.063 4.278 4.420 -0.132 0.000 0.258 88 P C 0.671 177.924 177.300 -0.078 0.000 1.172 88 P CA 1.360 64.357 63.100 -0.172 0.000 0.762 88 P CB -0.000 31.585 31.700 -0.191 0.000 0.764 89 G N 4.187 112.951 108.800 -0.060 0.000 2.347 89 G HA2 -0.347 3.592 3.960 -0.036 0.000 0.247 89 G HA3 -0.347 3.600 3.960 -0.021 0.000 0.247 89 G C -0.527 174.350 174.900 -0.038 0.000 1.037 89 G CA 0.830 45.909 45.100 -0.035 0.000 0.622 89 G HN 0.415 8.662 8.290 -0.071 0.000 0.521 90 I N -0.904 119.635 120.570 -0.051 0.000 2.899 90 I HA 0.097 4.220 4.170 -0.078 0.000 0.257 90 I C -0.226 175.759 176.117 -0.220 0.000 1.115 90 I CA 0.691 61.920 61.300 -0.118 0.000 1.451 90 I CB 1.826 39.729 38.000 -0.161 0.000 1.251 90 I HN -0.124 7.992 8.210 -0.022 0.081 0.456 91 I N -0.799 119.612 120.570 -0.266 0.000 2.404 91 I HA 0.478 4.446 4.170 -0.338 0.000 0.293 91 I C -2.074 173.947 176.117 -0.160 0.000 0.992 91 I CA -4.213 56.906 61.300 -0.302 0.000 1.149 91 I CB 0.646 38.405 38.000 -0.402 0.000 1.315 91 I HN -0.357 7.727 8.210 -0.209 0.000 0.446 92 P HA 0.278 4.665 4.420 -0.055 0.000 0.272 92 P C -2.509 174.760 177.300 -0.052 0.000 1.240 92 P CA -1.461 61.606 63.100 -0.054 0.000 0.791 92 P CB -0.618 31.072 31.700 -0.018 0.000 0.978 93 P HA -0.258 4.033 4.420 -0.216 0.000 0.266 93 P C -0.734 176.534 177.300 -0.055 0.000 1.195 93 P CA 0.769 63.780 63.100 -0.148 0.000 0.768 93 P CB 0.347 31.971 31.700 -0.127 0.000 0.838 94 H N -4.084 115.010 119.070 0.040 0.000 2.899 94 H HA -0.498 4.133 4.556 0.053 -0.043 0.282 94 H C -1.206 174.150 175.328 0.047 0.000 1.198 94 H CA 1.356 57.430 56.048 0.044 0.000 1.140 94 H CB -2.443 27.337 29.762 0.031 0.000 1.317 94 H HN 0.583 8.503 8.280 -0.436 0.098 0.375 95 A N -0.582 122.296 122.820 0.097 0.000 2.366 95 A HA 0.097 4.469 4.320 0.086 0.000 0.272 95 A C -1.048 176.599 177.584 0.104 0.000 1.135 95 A CA 0.014 52.102 52.037 0.085 0.000 0.804 95 A CB 0.924 19.948 19.000 0.038 0.000 1.064 95 A HN -0.712 7.444 8.150 0.055 0.027 0.499 96 T N 4.975 119.589 114.554 0.099 0.000 2.832 96 T HA 0.076 4.635 4.350 0.120 -0.138 0.296 96 T C -0.630 174.147 174.700 0.127 0.000 0.968 96 T CA 1.581 63.746 62.100 0.108 0.000 1.107 96 T CB 0.500 69.417 68.868 0.083 0.000 0.916 96 T HN 0.130 8.423 8.240 0.087 0.000 0.517 97 L N 5.564 126.894 121.223 0.177 0.000 2.331 97 L HA 0.404 4.965 4.340 0.187 -0.108 0.275 97 L C -1.583 175.397 176.870 0.183 0.000 1.022 97 L CA -1.110 53.857 54.840 0.212 0.000 0.812 97 L CB 2.486 44.758 42.059 0.354 0.000 1.257 97 L HN 0.450 8.795 8.230 0.192 0.000 0.435 98 V N 1.146 121.093 119.914 0.054 0.000 2.407 98 V HA 0.484 4.849 4.120 0.141 -0.161 0.291 98 V C -1.564 174.483 176.094 -0.078 0.000 1.018 98 V CA -0.942 61.388 62.300 0.050 0.000 0.842 98 V CB 2.033 33.867 31.823 0.019 0.000 0.996 98 V HN 0.939 9.032 8.190 -0.000 0.097 0.426 99 F N 7.350 127.372 119.950 0.119 0.000 2.495 99 F HA 0.609 5.366 4.527 0.117 -0.159 0.327 99 F C -1.504 174.336 175.800 0.066 0.000 1.103 99 F CA -1.335 56.744 58.000 0.133 0.000 0.949 99 F CB 4.280 43.428 39.000 0.246 0.000 1.142 99 F HN 0.881 9.404 8.300 0.371 0.000 0.457 100 D N 3.593 124.138 120.400 0.241 0.000 2.373 100 D HA 0.420 5.254 4.640 0.110 -0.128 0.227 100 D C -1.515 174.914 176.300 0.214 0.000 1.091 100 D CA -1.285 52.804 54.000 0.149 0.000 0.840 100 D CB 1.290 42.137 40.800 0.079 0.000 1.060 100 D HN 0.707 9.217 8.370 0.234 0.000 0.502 101 V N 5.982 125.977 119.914 0.136 0.000 2.588 101 V HA 0.602 5.061 4.120 0.238 -0.196 0.304 101 V C -2.496 173.643 176.094 0.074 0.000 1.042 101 V CA -1.668 60.696 62.300 0.108 0.000 0.877 101 V CB 4.238 35.977 31.823 -0.139 0.000 0.996 101 V HN 0.867 9.107 8.190 0.084 0.000 0.425 102 E N 7.432 127.708 120.200 0.126 0.000 2.191 102 E HA 0.637 5.193 4.350 0.056 -0.172 0.263 102 E C -2.116 174.537 176.600 0.088 0.000 0.881 102 E CA -2.233 54.224 56.400 0.095 0.000 0.757 102 E CB 3.735 33.509 29.700 0.122 0.000 1.147 102 E HN 0.645 9.126 8.360 0.202 0.000 0.414 103 L N 8.105 129.351 121.223 0.039 0.000 2.295 103 L HA 0.184 4.558 4.340 0.056 0.000 0.288 103 L C -1.636 175.240 176.870 0.009 0.000 1.079 103 L CA -0.418 54.437 54.840 0.026 0.000 0.830 103 L CB 0.058 42.114 42.059 -0.006 0.000 1.200 103 L HN 0.824 9.066 8.230 0.020 0.000 0.438 104 L N 7.102 128.334 121.223 0.015 0.000 2.168 104 L HA -0.014 4.328 4.340 0.004 0.000 0.203 104 L C 0.505 177.360 176.870 -0.024 0.000 1.078 104 L CA 2.065 56.904 54.840 -0.002 0.000 0.780 104 L CB 0.456 42.508 42.059 -0.011 0.000 0.939 104 L HN 0.444 8.693 8.230 0.032 0.000 0.451 105 K N -3.416 116.964 120.400 -0.033 0.000 2.587 105 K HA 0.137 4.429 4.320 -0.046 0.000 0.276 105 K C -2.852 173.711 176.600 -0.061 0.000 0.956 105 K CA -0.595 55.665 56.287 -0.045 0.000 0.857 105 K CB 4.160 36.635 32.500 -0.042 0.000 1.431 105 K HN -0.771 7.463 8.250 -0.027 0.000 0.420 106 L N 2.459 123.643 121.223 -0.065 0.000 2.362 106 L HA 0.898 5.377 4.340 -0.099 -0.199 0.275 106 L C -0.430 176.399 176.870 -0.067 0.000 0.998 106 L CA -1.167 53.627 54.840 -0.078 0.000 0.820 106 L CB 2.548 44.564 42.059 -0.071 0.000 1.270 106 L HN 0.363 8.559 8.230 -0.058 0.000 0.415 107 E N 0.000 120.154 120.200 -0.077 0.000 2.725 107 E HA 0.000 4.319 4.350 -0.051 0.000 0.291 107 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 107 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 107 E HN 0.000 8.192 8.360 -0.098 0.110 0.440