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 2kcm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGKVVSYLA AKKYGFIQGD DGESYFLHFS ELLDKKDEGK LVKGSMVHFD DATA SEQUENCE PTPTPKGLAA KAISLPLEHH HHHH 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 4.056 4.480 -0.706 0.000 0.000 1 M C 0.000 175.700 176.300 -1.000 0.000 0.000 1 M CA 0.000 54.911 55.300 -0.649 0.000 0.000 1 M CB 0.000 32.406 32.600 -0.323 0.000 0.000 2 K N 1.500 121.565 120.400 -0.557 0.000 2.118 2 K HA 0.251 4.216 4.320 -0.591 0.000 0.254 2 K C -0.654 175.852 176.600 -0.156 0.000 0.961 2 K CA -0.964 55.073 56.287 -0.416 0.000 0.876 2 K CB 2.165 34.554 32.500 -0.186 0.000 1.077 2 K HN -0.313 7.735 8.250 -0.337 0.000 0.440 3 G N -1.237 107.587 108.800 0.041 0.000 2.489 3 G HA2 0.390 4.452 3.960 0.170 0.000 0.305 3 G HA3 0.390 4.609 3.960 0.432 0.000 0.305 3 G C -2.779 172.242 174.900 0.202 0.000 1.311 3 G CA 0.642 45.884 45.100 0.238 0.000 0.813 3 G HN -0.280 8.009 8.290 -0.002 0.000 0.480 4 K N -1.323 119.185 120.400 0.179 0.000 2.371 4 K HA 0.500 4.883 4.320 0.105 0.000 0.251 4 K C -1.987 174.672 176.600 0.100 0.000 0.934 4 K CA -1.089 55.269 56.287 0.117 0.000 0.798 4 K CB 4.754 37.306 32.500 0.088 0.000 1.204 4 K HN -0.081 8.287 8.250 0.198 0.000 0.427 5 V N 4.793 124.744 119.914 0.061 0.000 2.408 5 V HA 0.021 4.160 4.120 0.032 0.000 0.267 5 V C -1.259 174.865 176.094 0.052 0.000 1.047 5 V CA -0.138 62.183 62.300 0.035 0.000 0.937 5 V CB 0.973 32.789 31.823 -0.011 0.000 0.999 5 V HN -0.052 8.171 8.190 0.055 0.000 0.472 6 V N 9.186 129.149 119.914 0.082 0.000 2.992 6 V HA 0.203 4.342 4.120 0.032 0.000 0.250 6 V C -1.097 175.013 176.094 0.026 0.000 1.090 6 V CA -0.265 62.064 62.300 0.048 0.000 1.101 6 V CB 0.805 32.651 31.823 0.039 0.000 0.743 6 V HN -0.061 8.206 8.190 0.129 0.000 0.468 7 S N -2.811 112.918 115.700 0.048 0.000 2.547 7 S HA 0.151 4.637 4.470 0.026 0.000 0.270 7 S C -2.676 171.965 174.600 0.068 0.000 1.150 7 S CA -0.180 58.035 58.200 0.026 0.000 0.850 7 S CB 1.937 65.119 63.200 -0.030 0.000 1.118 7 S HN -0.701 7.659 8.310 0.084 0.000 0.461 8 Y N 4.071 124.310 120.300 -0.102 0.000 2.287 8 Y HA 0.251 4.683 4.550 -0.196 0.000 0.321 8 Y C -2.196 173.644 175.900 -0.101 0.000 1.173 8 Y CA -0.034 57.985 58.100 -0.134 0.000 1.124 8 Y CB 1.651 40.042 38.460 -0.116 0.000 1.201 8 Y HN 0.225 8.536 8.280 0.052 0.000 0.421 9 L N 8.536 129.340 121.223 -0.697 0.000 2.319 9 L HA 0.384 4.496 4.340 -0.381 0.000 0.281 9 L C -0.412 176.050 176.870 -0.680 0.000 1.005 9 L CA -1.325 53.204 54.840 -0.517 0.000 0.828 9 L CB 1.175 43.086 42.059 -0.247 0.000 1.227 9 L HN -0.052 7.787 8.230 -0.650 0.000 0.415 10 A N 5.546 128.037 122.820 -0.548 0.000 1.930 10 A HA -0.254 3.821 4.320 -0.409 0.000 0.217 10 A C 1.783 179.312 177.584 -0.091 0.000 1.175 10 A CA 3.017 54.880 52.037 -0.290 0.000 0.627 10 A CB -0.344 18.633 19.000 -0.037 0.000 0.815 10 A HN 0.739 8.645 8.150 -0.407 0.000 0.443 11 A N -0.939 121.831 122.820 -0.084 0.000 1.933 11 A HA -0.240 4.085 4.320 0.008 0.000 0.218 11 A C 1.026 178.601 177.584 -0.016 0.000 1.175 11 A CA 2.700 54.723 52.037 -0.024 0.000 0.628 11 A CB -0.785 18.198 19.000 -0.028 0.000 0.814 11 A HN 0.285 8.364 8.150 -0.117 0.000 0.444 12 K N -2.408 117.961 120.400 -0.051 0.000 2.410 12 K HA -0.024 4.305 4.320 0.016 0.000 0.200 12 K C -0.676 175.916 176.600 -0.014 0.000 1.023 12 K CA -0.707 55.577 56.287 -0.006 0.000 1.149 12 K CB -0.549 31.967 32.500 0.026 0.000 0.859 12 K HN -0.202 7.973 8.250 -0.107 0.011 0.514 13 K N -4.790 115.570 120.400 -0.067 0.000 2.872 13 K HA -0.518 3.651 4.320 -0.252 0.000 0.243 13 K C -1.983 174.485 176.600 -0.219 0.000 0.919 13 K CA 1.665 57.871 56.287 -0.135 0.000 0.682 13 K CB -2.081 30.485 32.500 0.110 0.000 1.258 13 K HN -0.121 7.857 8.250 -0.063 0.234 0.485 14 Y N -1.716 118.406 120.300 -0.298 0.000 2.361 14 Y HA 0.463 5.076 4.550 -0.224 -0.197 0.328 14 Y C -1.478 174.331 175.900 -0.152 0.000 1.044 14 Y CA -1.384 56.594 58.100 -0.203 0.000 1.085 14 Y CB 3.079 41.483 38.460 -0.092 0.000 1.194 14 Y HN -0.982 7.150 8.280 -0.147 0.060 0.438 15 G N 5.671 114.008 108.800 -0.771 0.000 2.971 15 G HA2 0.531 4.202 3.960 -0.482 0.000 0.235 15 G HA3 0.531 4.419 3.960 -0.120 0.000 0.235 15 G C -2.665 171.770 174.900 -0.775 0.000 1.351 15 G CA -1.905 42.860 45.100 -0.558 0.000 1.039 15 G HN -0.306 7.672 8.290 -0.520 0.000 0.563 16 F N -0.591 119.078 119.950 -0.469 0.000 2.588 16 F HA 0.458 4.704 4.527 -0.468 0.000 0.314 16 F C -2.411 173.259 175.800 -0.218 0.000 1.134 16 F CA -0.524 57.245 58.000 -0.385 0.000 0.961 16 F CB 4.523 43.342 39.000 -0.303 0.000 1.239 16 F HN 0.362 8.512 8.300 -0.091 0.095 0.448 17 I N 5.176 125.532 120.570 -0.357 0.000 2.533 17 I HA 0.351 4.680 4.170 0.054 -0.127 0.290 17 I C -2.596 173.531 176.117 0.017 0.000 1.056 17 I CA -1.095 60.145 61.300 -0.100 0.000 1.057 17 I CB 4.310 42.127 38.000 -0.306 0.000 1.240 17 I HN 0.069 7.687 8.210 -0.986 0.000 0.423 18 Q N 7.134 127.058 119.800 0.208 0.000 2.340 18 Q HA 0.398 4.880 4.340 0.237 0.000 0.259 18 Q C -0.462 175.687 176.000 0.248 0.000 0.964 18 Q CA -2.410 53.537 55.803 0.240 0.000 0.900 18 Q CB 1.677 30.549 28.738 0.223 0.000 1.228 18 Q HN 0.357 8.744 8.270 0.195 0.000 0.449 19 G N 5.850 114.824 108.800 0.290 0.000 2.606 19 G HA2 -0.118 4.121 3.960 0.466 0.000 0.252 19 G HA3 -0.118 4.206 3.960 0.466 -0.085 0.252 19 G C -0.268 174.754 174.900 0.203 0.000 1.206 19 G CA -0.601 44.727 45.100 0.379 0.000 0.861 19 G HN 0.077 8.387 8.290 0.197 0.098 0.561 20 D N 1.111 121.609 120.400 0.162 0.000 2.144 20 D HA -0.202 4.491 4.640 0.089 0.000 0.200 20 D C 0.661 177.010 176.300 0.081 0.000 0.978 20 D CA 2.411 56.469 54.000 0.096 0.000 0.833 20 D CB 0.072 40.910 40.800 0.063 0.000 0.961 20 D HN -0.016 8.459 8.370 0.176 0.000 0.470 21 D N -2.297 118.157 120.400 0.090 0.000 2.328 21 D HA 0.062 4.733 4.640 0.052 0.000 0.226 21 D C 0.453 176.789 176.300 0.060 0.000 1.066 21 D CA -0.021 54.019 54.000 0.066 0.000 0.861 21 D CB -0.642 40.197 40.800 0.064 0.000 0.912 21 D HN -0.097 8.330 8.370 0.118 0.014 0.521 22 G N -0.657 108.188 108.800 0.074 0.000 2.132 22 G HA2 -0.406 3.600 3.960 0.077 0.000 0.234 22 G HA3 -0.406 3.582 3.960 0.048 0.000 0.234 22 G C -1.208 173.709 174.900 0.028 0.000 0.989 22 G CA -0.006 45.130 45.100 0.060 0.000 0.676 22 G HN -0.524 7.600 8.290 0.097 0.224 0.522 23 E N 0.364 120.572 120.200 0.014 0.000 2.130 23 E HA 0.142 4.400 4.350 -0.155 0.000 0.284 23 E C -0.508 175.827 176.600 -0.442 0.000 1.018 23 E CA -1.492 54.807 56.400 -0.168 0.000 0.817 23 E CB 0.794 30.429 29.700 -0.109 0.000 1.078 23 E HN -0.347 8.025 8.360 0.083 0.037 0.396 24 S N 3.998 119.412 115.700 -0.476 0.000 2.632 24 S HA 0.432 4.843 4.470 -0.462 -0.218 0.267 24 S C -0.776 173.199 174.600 -1.041 0.000 1.276 24 S CA -0.404 57.424 58.200 -0.619 0.000 0.998 24 S CB 1.589 64.515 63.200 -0.457 0.000 0.953 24 S HN 0.162 8.290 8.310 -0.304 0.000 0.547 25 Y N -2.125 117.891 120.300 -0.472 0.000 2.562 25 Y HA 0.157 4.711 4.550 0.007 0.000 0.345 25 Y C -1.311 174.374 175.900 -0.359 0.000 1.045 25 Y CA -0.896 57.037 58.100 -0.279 0.000 1.028 25 Y CB 3.580 41.761 38.460 -0.465 0.000 1.297 25 Y HN -0.668 7.138 8.280 -0.790 0.000 0.463 26 F N -0.606 119.329 119.950 -0.024 0.000 2.399 26 F HA 0.140 4.784 4.527 0.195 0.000 0.334 26 F C -0.609 175.260 175.800 0.116 0.000 1.097 26 F CA -0.543 57.528 58.000 0.119 0.000 1.076 26 F CB 2.072 41.159 39.000 0.145 0.000 1.162 26 F HN 0.296 8.935 8.300 0.564 0.000 0.495 27 L N 1.494 122.908 121.223 0.319 0.000 2.313 27 L HA 0.446 5.028 4.340 0.133 -0.162 0.283 27 L C -1.111 175.985 176.870 0.376 0.000 1.013 27 L CA -1.159 53.801 54.840 0.200 0.000 0.816 27 L CB 1.608 43.666 42.059 -0.001 0.000 1.236 27 L HN 0.672 9.077 8.230 0.291 0.000 0.419 28 H N 0.787 119.873 119.070 0.026 0.000 2.980 28 H HA 0.491 5.028 4.556 -0.031 0.000 0.367 28 H C 1.308 176.608 175.328 -0.047 0.000 1.206 28 H CA -1.065 54.990 56.048 0.011 0.000 1.126 28 H CB 3.910 33.739 29.762 0.111 0.000 1.838 28 H HN -0.313 8.278 8.280 0.234 -0.171 0.552 29 F N 3.071 123.127 119.950 0.177 0.000 2.186 29 F HA -0.297 4.301 4.527 0.118 0.000 0.299 29 F C 1.654 177.530 175.800 0.126 0.000 1.090 29 F CA 3.924 62.000 58.000 0.126 0.000 1.307 29 F CB -0.022 39.032 39.000 0.089 0.000 1.019 29 F HN 0.696 9.091 8.300 0.159 0.000 0.489 30 S N -2.727 113.169 115.700 0.327 0.000 2.469 30 S HA -0.295 4.288 4.470 0.188 0.000 0.238 30 S C 0.996 175.692 174.600 0.160 0.000 0.998 30 S CA 2.534 60.860 58.200 0.210 0.000 0.957 30 S CB -0.784 62.523 63.200 0.178 0.000 0.764 30 S HN 0.277 8.798 8.310 0.378 0.015 0.514 31 E N -0.667 119.633 120.200 0.166 0.000 2.400 31 E HA 0.077 4.487 4.350 0.100 0.000 0.195 31 E C -0.551 176.111 176.600 0.103 0.000 1.012 31 E CA -0.175 56.295 56.400 0.116 0.000 0.875 31 E CB 0.970 30.736 29.700 0.110 0.000 0.859 31 E HN -0.602 7.692 8.360 0.205 0.189 0.498 32 L N -1.141 120.154 121.223 0.120 0.000 2.371 32 L HA -0.091 4.295 4.340 0.076 0.000 0.272 32 L C 0.506 177.443 176.870 0.112 0.000 1.124 32 L CA -0.333 54.571 54.840 0.107 0.000 0.816 32 L CB 0.533 42.672 42.059 0.133 0.000 1.129 32 L HN -0.660 7.495 8.230 0.155 0.168 0.448 33 L N 2.147 123.422 121.223 0.086 0.000 2.046 33 L HA -0.209 4.174 4.340 0.071 0.000 0.208 33 L C 0.589 177.506 176.870 0.079 0.000 1.077 33 L CA 2.010 56.895 54.840 0.074 0.000 0.747 33 L CB 0.284 42.378 42.059 0.058 0.000 0.896 33 L HN 0.531 8.806 8.230 0.075 0.000 0.432 34 D N -5.913 114.541 120.400 0.090 0.000 2.645 34 D HA 0.119 4.807 4.640 0.081 0.000 0.228 34 D C -0.664 175.715 176.300 0.132 0.000 1.148 34 D CA -1.464 52.590 54.000 0.090 0.000 0.860 34 D CB 2.360 43.198 40.800 0.065 0.000 1.548 34 D HN -0.803 7.687 8.370 0.091 -0.065 0.460 35 K N 1.070 121.542 120.400 0.120 0.000 2.097 35 K HA -0.248 4.253 4.320 0.302 0.000 0.205 35 K C 1.804 178.500 176.600 0.160 0.000 1.050 35 K CA 2.882 59.263 56.287 0.157 0.000 0.938 35 K CB 0.012 32.521 32.500 0.015 0.000 0.718 35 K HN 0.189 8.487 8.250 0.080 0.000 0.442 36 K N -0.037 120.421 120.400 0.097 0.000 2.097 36 K HA -0.225 4.147 4.320 0.086 0.000 0.206 36 K C 1.404 178.057 176.600 0.089 0.000 1.049 36 K CA 3.569 59.906 56.287 0.084 0.000 0.933 36 K CB -0.525 32.008 32.500 0.054 0.000 0.717 36 K HN 0.065 8.485 8.250 0.075 -0.125 0.442 37 D N -2.708 117.742 120.400 0.083 0.000 2.393 37 D HA -0.243 4.425 4.640 0.046 0.000 0.220 37 D C 0.709 177.036 176.300 0.044 0.000 0.974 37 D CA 2.610 56.645 54.000 0.058 0.000 0.931 37 D CB -1.439 39.395 40.800 0.056 0.000 0.889 37 D HN 0.260 8.593 8.370 0.085 0.089 0.512 38 E N -2.673 117.588 120.200 0.102 0.000 2.107 38 E HA -0.161 4.176 4.350 -0.022 0.000 0.191 38 E C 2.606 179.243 176.600 0.062 0.000 0.982 38 E CA 1.633 58.092 56.400 0.099 0.000 0.809 38 E CB -0.192 29.704 29.700 0.327 0.000 0.756 38 E HN -0.517 7.707 8.360 0.149 0.225 0.459 39 G N -0.767 108.085 108.800 0.085 0.000 2.813 39 G HA2 -0.042 3.969 3.960 0.084 0.000 0.209 39 G HA3 -0.042 3.961 3.960 0.071 0.000 0.209 39 G C 0.354 175.267 174.900 0.022 0.000 1.150 39 G CA 0.388 45.528 45.100 0.065 0.000 0.785 39 G HN 0.139 8.369 8.290 0.100 0.120 0.535 40 K N -1.230 119.175 120.400 0.009 0.000 2.404 40 K HA 0.047 4.375 4.320 0.014 0.000 0.194 40 K C -0.070 176.510 176.600 -0.034 0.000 1.023 40 K CA -0.634 55.656 56.287 0.004 0.000 1.094 40 K CB -0.100 32.415 32.500 0.024 0.000 0.841 40 K HN -0.596 7.469 8.250 0.016 0.195 0.523 41 L N -0.688 120.479 121.223 -0.094 0.000 2.452 41 L HA -0.105 4.158 4.340 -0.130 0.000 0.267 41 L C -0.648 176.144 176.870 -0.130 0.000 1.188 41 L CA 0.167 54.907 54.840 -0.167 0.000 0.821 41 L CB 0.576 42.401 42.059 -0.389 0.000 1.102 41 L HN -0.848 7.151 8.230 -0.092 0.176 0.470 42 V N 2.510 122.357 119.914 -0.113 0.000 2.384 42 V HA 0.138 4.191 4.120 -0.111 0.000 0.287 42 V C -1.425 174.626 176.094 -0.071 0.000 1.020 42 V CA -1.098 61.147 62.300 -0.091 0.000 0.850 42 V CB 1.335 33.123 31.823 -0.058 0.000 0.987 42 V HN 0.178 8.302 8.190 -0.110 0.000 0.436 43 K N 8.326 128.696 120.400 -0.052 0.000 2.172 43 K HA -0.016 4.295 4.320 -0.015 0.000 0.276 43 K C 0.396 176.990 176.600 -0.010 0.000 1.013 43 K CA 0.162 56.439 56.287 -0.016 0.000 0.913 43 K CB 0.346 32.855 32.500 0.015 0.000 1.055 43 K HN 0.448 8.663 8.250 -0.058 0.000 0.461 44 G N 6.614 115.415 108.800 0.002 0.000 2.149 44 G HA2 -0.343 3.624 3.960 0.011 0.000 0.235 44 G HA3 -0.343 3.619 3.960 0.003 0.000 0.235 44 G C -0.961 173.946 174.900 0.011 0.000 1.018 44 G CA 0.211 45.315 45.100 0.007 0.000 0.728 44 G HN 0.629 8.923 8.290 0.007 0.000 0.508 45 S N -1.115 114.593 115.700 0.013 0.000 2.973 45 S HA 0.216 4.701 4.470 0.026 0.000 0.317 45 S C -1.663 172.958 174.600 0.034 0.000 1.196 45 S CA -1.263 56.951 58.200 0.023 0.000 0.894 45 S CB 1.598 64.811 63.200 0.023 0.000 1.292 45 S HN -0.395 7.920 8.310 0.009 0.000 0.614 46 M N 1.566 121.190 119.600 0.041 0.000 2.274 46 M HA 0.074 4.592 4.480 0.064 0.000 0.344 46 M C 0.026 176.363 176.300 0.061 0.000 1.161 46 M CA 0.205 55.537 55.300 0.054 0.000 1.126 46 M CB 0.899 33.527 32.600 0.047 0.000 1.522 46 M HN 0.032 8.345 8.290 0.039 0.000 0.461 47 V N -4.954 115.015 119.914 0.092 0.000 3.102 47 V HA 0.438 4.611 4.120 0.089 0.000 0.312 47 V C -2.459 173.737 176.094 0.170 0.000 1.135 47 V CA -2.635 59.735 62.300 0.117 0.000 1.022 47 V CB 3.523 35.406 31.823 0.100 0.000 1.056 47 V HN -0.453 7.802 8.190 0.109 0.000 0.436 48 H N 2.330 121.443 119.070 0.072 0.000 2.539 48 H HA 0.490 4.971 4.556 -0.124 0.000 0.332 48 H C -2.028 173.339 175.328 0.065 0.000 1.031 48 H CA -1.343 54.695 56.048 -0.016 0.000 1.206 48 H CB 3.031 32.761 29.762 -0.054 0.000 1.446 48 H HN -0.318 8.088 8.280 0.209 0.000 0.496 49 F N 2.889 122.534 119.950 -0.508 0.000 2.645 49 F HA 0.551 5.012 4.527 -0.111 0.000 0.310 49 F C -3.024 172.523 175.800 -0.422 0.000 1.102 49 F CA -1.952 55.860 58.000 -0.314 0.000 0.952 49 F CB 2.319 41.159 39.000 -0.267 0.000 1.326 49 F HN -0.390 7.149 8.300 -1.267 0.000 0.456 50 D N 0.403 120.733 120.400 -0.116 0.000 2.217 50 D HA 0.532 4.959 4.640 -0.354 0.000 0.248 50 D C -1.649 174.630 176.300 -0.033 0.000 1.008 50 D CA -2.050 51.850 54.000 -0.166 0.000 0.914 50 D CB 2.488 43.266 40.800 -0.036 0.000 1.182 50 D HN -0.274 8.143 8.370 0.079 0.000 0.451 51 P HA 0.023 4.517 4.420 0.123 0.000 0.272 51 P C -0.833 176.524 177.300 0.094 0.000 1.223 51 P CA -0.089 63.050 63.100 0.065 0.000 0.784 51 P CB 1.284 33.024 31.700 0.066 0.000 0.923 52 T N 0.860 115.501 114.554 0.145 0.000 3.105 52 T HA 0.448 4.837 4.350 0.064 0.000 0.321 52 T C -1.784 172.965 174.700 0.083 0.000 1.135 52 T CA -2.590 59.565 62.100 0.091 0.000 1.053 52 T CB 2.329 71.244 68.868 0.077 0.000 1.133 52 T HN -0.444 7.935 8.240 0.232 0.000 0.463 53 P HA 0.023 4.576 4.420 0.032 -0.114 0.209 53 P C -0.472 176.818 177.300 -0.017 0.000 1.203 53 P CA 0.845 63.957 63.100 0.020 0.000 0.916 53 P CB 0.404 32.111 31.700 0.011 0.000 0.763 54 T N -5.721 108.816 114.554 -0.028 0.000 0.541 54 T HA -0.251 4.070 4.350 -0.049 0.000 0.774 54 T C -1.187 173.467 174.700 -0.076 0.000 0.992 54 T CA -0.160 61.904 62.100 -0.060 0.000 4.077 54 T CB -0.738 68.074 68.868 -0.095 0.000 2.303 54 T HN -0.444 7.787 8.240 -0.014 0.000 0.398 55 P HA -0.163 4.222 4.420 -0.058 0.000 0.217 55 P C 0.297 177.533 177.300 -0.106 0.000 1.151 55 P CA 2.000 65.053 63.100 -0.078 0.000 0.849 55 P CB -0.044 31.611 31.700 -0.075 0.000 0.787 56 K N -4.817 115.485 120.400 -0.164 0.000 2.057 56 K HA -0.168 4.034 4.320 -0.197 0.000 0.207 56 K C 1.437 177.932 176.600 -0.175 0.000 1.049 56 K CA 0.970 57.119 56.287 -0.230 0.000 0.931 56 K CB 0.354 32.595 32.500 -0.433 0.000 0.714 56 K HN 0.089 8.212 8.250 -0.175 0.022 0.440 57 G N -3.309 105.409 108.800 -0.137 0.000 2.698 57 G HA2 -0.280 3.653 3.960 -0.045 0.000 0.200 57 G HA3 -0.280 3.643 3.960 -0.060 0.000 0.200 57 G C -2.225 172.652 174.900 -0.038 0.000 2.083 57 G CA -0.320 44.739 45.100 -0.069 0.000 1.629 57 G HN -0.538 7.574 8.290 -0.142 0.092 0.565 58 L N 4.324 125.524 121.223 -0.038 0.000 2.275 58 L HA 0.264 4.652 4.340 0.081 0.000 0.288 58 L C -1.150 175.801 176.870 0.135 0.000 1.046 58 L CA -0.580 54.292 54.840 0.053 0.000 0.805 58 L CB -0.213 41.853 42.059 0.013 0.000 1.193 58 L HN -0.038 8.149 8.230 -0.071 0.000 0.426 59 A N 2.251 125.221 122.820 0.250 0.000 2.605 59 A HA 0.212 4.800 4.320 0.318 -0.077 0.294 59 A C -2.672 175.072 177.584 0.267 0.000 1.062 59 A CA -0.438 51.735 52.037 0.227 0.000 0.682 59 A CB 3.624 22.638 19.000 0.024 0.000 1.278 59 A HN -0.125 8.217 8.150 0.321 0.000 0.410 60 A N 0.060 122.980 122.820 0.167 0.000 2.294 60 A HA 0.889 5.452 4.320 0.139 -0.159 0.330 60 A C -1.231 176.409 177.584 0.093 0.000 1.133 60 A CA -1.838 50.250 52.037 0.085 0.000 0.836 60 A CB 2.446 21.372 19.000 -0.124 0.000 1.190 60 A HN -0.098 8.250 8.150 0.161 -0.101 0.492 61 K N -0.116 120.348 120.400 0.107 0.000 2.525 61 K HA 0.120 4.487 4.320 0.079 0.000 0.254 61 K C -1.429 175.226 176.600 0.092 0.000 0.934 61 K CA -0.269 56.069 56.287 0.085 0.000 0.802 61 K CB 3.431 35.971 32.500 0.066 0.000 1.295 61 K HN 0.049 8.386 8.250 0.145 0.000 0.433 62 A N 5.190 128.061 122.820 0.086 0.000 2.360 62 A HA -0.324 4.099 4.320 0.080 -0.055 0.289 62 A C -1.113 176.542 177.584 0.117 0.000 1.437 62 A CA 0.553 52.643 52.037 0.089 0.000 0.734 62 A CB -1.727 17.320 19.000 0.080 0.000 1.145 62 A HN 0.349 8.548 8.150 0.081 0.000 0.374 63 I N 0.042 120.675 120.570 0.105 0.000 2.648 63 I HA -0.025 4.364 4.170 0.171 -0.116 0.284 63 I C 0.017 176.202 176.117 0.113 0.000 1.153 63 I CA -0.533 60.837 61.300 0.116 0.000 1.426 63 I CB -1.074 36.954 38.000 0.047 0.000 1.381 63 I HN -0.468 7.793 8.210 0.086 0.000 0.571 64 S N 5.400 121.195 115.700 0.158 0.000 2.536 64 S HA 0.385 4.884 4.470 0.048 0.000 0.287 64 S C -2.320 172.318 174.600 0.064 0.000 1.101 64 S CA -2.035 56.216 58.200 0.086 0.000 0.950 64 S CB 2.252 65.467 63.200 0.026 0.000 1.056 64 S HN 0.858 9.200 8.310 0.224 0.102 0.481 65 L N 2.205 123.433 121.223 0.008 0.000 2.335 65 L HA 0.558 4.907 4.340 0.014 0.000 0.268 65 L C -1.402 175.425 176.870 -0.071 0.000 1.037 65 L CA -3.149 51.684 54.840 -0.011 0.000 0.895 65 L CB -0.771 41.280 42.059 -0.013 0.000 1.266 65 L HN 0.242 8.472 8.230 0.000 0.000 0.439 66 P HA 0.008 4.335 4.420 -0.155 0.000 0.245 66 P C -0.710 176.506 177.300 -0.139 0.000 1.212 66 P CA -0.284 62.744 63.100 -0.119 0.000 0.774 66 P CB 0.090 31.737 31.700 -0.088 0.000 0.999 67 L N -0.320 120.837 121.223 -0.111 0.000 2.436 67 L HA 0.066 4.356 4.340 -0.083 0.000 0.265 67 L C 0.389 177.087 176.870 -0.287 0.000 1.168 67 L CA -0.162 54.615 54.840 -0.105 0.000 0.815 67 L CB 0.152 42.252 42.059 0.069 0.000 1.109 67 L HN -0.500 7.593 8.230 -0.072 0.094 0.462 68 E N 0.607 120.603 120.200 -0.340 0.000 2.653 68 E HA -0.290 3.871 4.350 -0.315 0.000 0.264 68 E C 0.113 176.413 176.600 -0.500 0.000 0.949 68 E CA 0.968 57.124 56.400 -0.407 0.000 0.953 68 E CB 0.224 29.711 29.700 -0.355 0.000 0.925 68 E HN 0.180 8.391 8.360 -0.250 0.000 0.475 69 H N 1.002 119.928 119.070 -0.240 0.000 2.357 69 H HA -0.181 4.226 4.556 -0.249 0.000 0.301 69 H C 0.197 175.223 175.328 -0.503 0.000 1.082 69 H CA 2.724 58.572 56.048 -0.333 0.000 1.342 69 H CB 0.651 30.214 29.762 -0.333 0.000 1.389 69 H HN 0.173 8.302 8.280 -0.251 0.000 0.511 70 H N -2.100 116.957 119.070 -0.022 0.000 2.718 70 H HA 0.192 4.776 4.556 0.047 0.000 0.295 70 H C -0.630 174.573 175.328 -0.210 0.000 1.051 70 H CA -0.650 55.359 56.048 -0.066 0.000 1.260 70 H CB -0.584 29.124 29.762 -0.089 0.000 1.403 70 H HN -0.300 7.968 8.280 -0.021 0.000 0.488 71 H N 2.168 121.265 119.070 0.045 0.000 2.357 71 H HA -0.206 4.409 4.556 0.099 0.000 0.301 71 H C -0.739 174.632 175.328 0.071 0.000 1.082 71 H CA 2.330 58.421 56.048 0.072 0.000 1.342 71 H CB 0.692 30.504 29.762 0.084 0.000 1.389 71 H HN 0.357 8.808 8.280 0.285 0.000 0.511 72 H N -1.295 117.840 119.070 0.110 0.000 2.580 72 H HA 0.005 4.670 4.556 0.182 0.000 0.322 72 H C -0.381 174.909 175.328 -0.063 0.000 1.082 72 H CA 0.034 56.138 56.048 0.094 0.000 1.383 72 H CB 0.636 30.459 29.762 0.101 0.000 1.450 72 H HN -0.213 8.262 8.280 0.324 0.000 0.505 73 H N 5.206 124.071 119.070 -0.341 0.000 2.529 73 H HA 0.384 4.980 4.556 0.066 0.000 0.348 73 H C -1.124 174.155 175.328 -0.082 0.000 1.152 73 H CA -0.865 55.117 56.048 -0.109 0.000 1.202 73 H CB 1.792 31.477 29.762 -0.128 0.000 1.562 73 H HN 0.294 8.269 8.280 -0.508 0.000 0.515 74 H N 0.000 119.112 119.070 0.070 0.000 0.000 74 H HA 0.000 4.598 4.556 0.069 0.000 0.000 74 H CA 0.000 56.099 56.048 0.085 0.000 0.000 74 H CB 0.000 29.854 29.762 0.153 0.000 0.000 74 H HN 0.000 8.201 8.280 -0.132 0.000 0.000