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 2khr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMSTNPFD DDNGAFFVLV NDEDQHSLWP VFADIPAGWR VVHGEASRAA DATA SEQUENCE CLDYVEKNWT DLRPKSLRDA MVED 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 0.000 1 G HA3 0.000 3.975 3.960 0.024 0.000 0.000 1 G C 0.000 174.923 174.900 0.039 0.000 0.000 1 G CA 0.000 45.115 45.100 0.026 0.000 0.000 2 S N 1.944 117.671 115.700 0.046 0.000 2.451 2 S HA 0.208 4.714 4.470 0.059 0.000 0.301 2 S C -0.794 173.865 174.600 0.097 0.000 1.116 2 S CA -0.114 58.119 58.200 0.056 0.000 1.093 2 S CB 1.161 64.377 63.200 0.028 0.000 1.017 2 S HN 0.032 8.366 8.310 0.039 0.000 0.482 3 H N 4.669 123.737 119.070 -0.003 0.000 2.594 3 H HA 0.125 4.678 4.556 -0.005 0.000 0.279 3 H C 0.045 175.368 175.328 -0.008 0.000 1.042 3 H CA -0.504 55.542 56.048 -0.005 0.000 1.177 3 H CB 0.371 30.131 29.762 -0.003 0.000 1.524 3 H HN 0.460 8.834 8.280 0.156 0.000 0.537 4 M N 2.245 121.809 119.600 -0.059 0.000 2.574 4 M HA -0.074 4.347 4.480 -0.100 0.000 0.349 4 M C -0.472 175.740 176.300 -0.148 0.000 1.735 4 M CA 0.272 55.516 55.300 -0.094 0.000 1.178 4 M CB -0.495 32.083 32.600 -0.037 0.000 2.070 4 M HN -0.186 8.034 8.290 0.009 0.075 0.460 5 S N 8.988 124.564 115.700 -0.207 0.000 2.835 5 S HA 0.267 4.635 4.470 -0.170 0.000 0.286 5 S C 0.258 174.777 174.600 -0.136 0.000 1.194 5 S CA -0.334 57.751 58.200 -0.192 0.000 1.031 5 S CB -1.041 62.011 63.200 -0.246 0.000 1.216 5 S HN 0.509 8.683 8.310 -0.226 0.000 0.502 6 T N 2.686 117.181 114.554 -0.099 0.000 2.978 6 T HA -0.053 4.255 4.350 -0.069 0.000 0.262 6 T C -0.107 174.548 174.700 -0.075 0.000 1.063 6 T CA 1.189 63.246 62.100 -0.071 0.000 1.140 6 T CB 0.314 69.156 68.868 -0.043 0.000 0.886 6 T HN -0.102 8.084 8.240 -0.091 0.000 0.470 7 N N 0.879 119.526 118.700 -0.088 0.000 2.626 7 N HA 0.337 5.035 4.740 -0.070 0.000 0.242 7 N C -1.509 173.898 175.510 -0.171 0.000 1.005 7 N CA -0.926 52.070 53.050 -0.090 0.000 0.905 7 N CB 1.213 39.675 38.487 -0.041 0.000 1.128 7 N HN -0.029 8.298 8.380 -0.088 0.000 0.512 8 P HA 0.112 4.349 4.420 -0.306 0.000 0.252 8 P C -1.105 175.861 177.300 -0.558 0.000 1.218 8 P CA 0.062 62.857 63.100 -0.508 0.000 0.807 8 P CB 0.651 31.903 31.700 -0.746 0.000 1.072 9 F N -0.748 119.175 119.950 -0.045 0.000 2.311 9 F HA 0.207 4.682 4.527 -0.087 0.000 0.371 9 F C -0.213 175.551 175.800 -0.060 0.000 1.083 9 F CA -1.532 56.429 58.000 -0.066 0.000 1.113 9 F CB -0.336 38.626 39.000 -0.064 0.000 1.349 9 F HN -0.587 7.514 8.300 -0.254 0.046 0.470 10 D N 4.520 124.961 120.400 0.069 0.000 2.091 10 D HA -0.153 4.499 4.640 0.021 0.000 0.199 10 D C -0.541 175.770 176.300 0.019 0.000 0.980 10 D CA 1.450 55.464 54.000 0.023 0.000 0.831 10 D CB 0.755 41.549 40.800 -0.010 0.000 0.987 10 D HN 0.556 8.950 8.370 0.041 0.000 0.460 11 D N -2.572 117.830 120.400 0.003 0.000 2.803 11 D HA 0.032 4.663 4.640 -0.015 0.000 0.218 11 D C -1.945 174.326 176.300 -0.049 0.000 1.245 11 D CA -0.464 53.521 54.000 -0.026 0.000 0.821 11 D CB 2.273 43.045 40.800 -0.046 0.000 1.626 11 D HN -0.376 7.994 8.370 -0.000 0.000 0.487 12 D N 2.324 122.691 120.400 -0.054 0.000 2.325 12 D HA 0.041 4.648 4.640 -0.055 0.000 0.251 12 D C -0.637 175.626 176.300 -0.061 0.000 1.196 12 D CA 0.057 54.025 54.000 -0.054 0.000 0.866 12 D CB 0.921 41.689 40.800 -0.054 0.000 1.101 12 D HN 0.009 8.350 8.370 -0.049 0.000 0.476 13 N N 4.231 122.867 118.700 -0.107 0.000 2.523 13 N HA -0.090 4.571 4.740 -0.131 0.000 0.209 13 N C 0.227 175.685 175.510 -0.087 0.000 1.039 13 N CA 0.580 53.535 53.050 -0.158 0.000 1.002 13 N CB 1.160 39.426 38.487 -0.369 0.000 1.270 13 N HN 0.476 8.789 8.380 -0.112 0.000 0.481 14 G N -0.872 107.882 108.800 -0.077 0.000 3.302 14 G HA2 0.176 4.097 3.960 -0.065 0.000 0.170 14 G HA3 0.176 4.099 3.960 -0.062 0.000 0.170 14 G C -2.118 172.700 174.900 -0.136 0.000 1.119 14 G CA -0.654 44.404 45.100 -0.070 0.000 0.826 14 G HN -0.042 8.190 8.290 -0.095 0.000 0.646 15 A N -0.751 121.931 122.820 -0.230 0.000 2.409 15 A HA 0.099 3.816 4.320 -1.004 0.000 0.246 15 A C -1.549 175.833 177.584 -0.337 0.000 1.099 15 A CA 0.532 52.265 52.037 -0.508 0.000 0.789 15 A CB 0.829 19.680 19.000 -0.248 0.000 1.053 15 A HN 0.161 8.232 8.150 -0.133 0.000 0.503 16 F N -6.386 113.648 119.950 0.140 0.000 2.641 16 F HA 0.631 5.465 4.527 0.156 -0.213 0.308 16 F C -2.561 173.438 175.800 0.333 0.000 1.105 16 F CA -3.027 55.076 58.000 0.171 0.000 0.964 16 F CB 2.886 41.916 39.000 0.051 0.000 1.294 16 F HN -0.377 7.424 8.300 -0.833 0.000 0.442 17 F N -1.509 118.610 119.950 0.282 0.000 2.579 17 F HA 0.374 5.001 4.527 0.166 0.000 0.324 17 F C -1.043 174.911 175.800 0.256 0.000 1.058 17 F CA -2.075 56.053 58.000 0.214 0.000 0.944 17 F CB 4.798 43.885 39.000 0.145 0.000 1.245 17 F HN 0.865 9.420 8.300 0.620 0.117 0.477 18 V N 2.479 122.587 119.914 0.325 0.000 2.322 18 V HA 0.079 4.520 4.120 0.305 -0.138 0.258 18 V C -1.871 174.417 176.094 0.323 0.000 1.074 18 V CA 0.127 62.617 62.300 0.316 0.000 0.909 18 V CB -0.154 31.864 31.823 0.324 0.000 1.090 18 V HN 0.767 9.053 8.190 0.159 0.000 0.486 19 L N 9.360 130.767 121.223 0.307 0.000 2.313 19 L HA 0.686 5.329 4.340 0.258 -0.148 0.283 19 L C -2.064 174.915 176.870 0.181 0.000 1.013 19 L CA -1.525 53.455 54.840 0.233 0.000 0.816 19 L CB 3.265 45.404 42.059 0.133 0.000 1.236 19 L HN 0.355 8.777 8.230 0.319 0.000 0.419 20 V N 6.029 126.056 119.914 0.188 0.000 2.588 20 V HA 0.278 4.467 4.120 0.114 0.000 0.304 20 V C -2.064 174.117 176.094 0.145 0.000 1.042 20 V CA -1.309 61.081 62.300 0.150 0.000 0.877 20 V CB 2.835 34.758 31.823 0.167 0.000 0.996 20 V HN 0.588 8.917 8.190 0.232 0.000 0.425 21 N N 4.736 123.493 118.700 0.094 0.000 2.518 21 N HA 0.213 5.127 4.740 0.122 -0.101 0.284 21 N C 0.371 175.918 175.510 0.062 0.000 1.230 21 N CA -1.255 51.847 53.050 0.086 0.000 0.941 21 N CB 2.062 40.581 38.487 0.053 0.000 1.219 21 N HN -0.006 8.414 8.380 0.065 0.000 0.560 22 D N -1.076 119.349 120.400 0.041 0.000 2.263 22 D HA -0.157 4.506 4.640 0.039 0.000 0.208 22 D C 0.875 177.197 176.300 0.038 0.000 0.971 22 D CA 2.396 56.415 54.000 0.032 0.000 0.867 22 D CB 0.146 40.952 40.800 0.011 0.000 0.929 22 D HN 0.138 8.528 8.370 0.033 0.000 0.492 23 E N -2.448 117.772 120.200 0.033 0.000 2.465 23 E HA 0.149 4.522 4.350 0.038 0.000 0.195 23 E C -0.991 175.630 176.600 0.036 0.000 1.028 23 E CA -0.379 56.041 56.400 0.033 0.000 0.899 23 E CB 0.661 30.375 29.700 0.023 0.000 1.032 23 E HN -0.353 8.273 8.360 0.029 -0.249 0.468 24 D N -1.145 119.281 120.400 0.043 0.000 2.650 24 D HA 0.198 4.848 4.640 0.016 0.000 0.255 24 D C -1.217 175.128 176.300 0.074 0.000 1.135 24 D CA -1.291 52.730 54.000 0.035 0.000 1.099 24 D CB 1.971 42.783 40.800 0.020 0.000 1.273 24 D HN -0.508 7.703 8.370 0.051 0.190 0.628 25 Q N -0.922 118.912 119.800 0.056 0.000 2.577 25 Q HA 0.167 4.637 4.340 0.216 0.000 0.242 25 Q C -0.478 175.652 176.000 0.217 0.000 0.818 25 Q CA -0.157 55.744 55.803 0.163 0.000 0.962 25 Q CB 2.656 31.503 28.738 0.181 0.000 1.272 25 Q HN 0.348 8.605 8.270 -0.020 0.000 0.593 26 H N -3.485 115.542 119.070 -0.071 0.000 3.155 26 H HA 0.255 4.841 4.556 0.050 0.000 0.328 26 H C -2.460 172.856 175.328 -0.020 0.000 1.059 26 H CA -0.240 55.794 56.048 -0.024 0.000 1.378 26 H CB 1.701 31.438 29.762 -0.042 0.000 1.998 26 H HN -0.466 7.748 8.280 -0.207 -0.059 0.480 27 S N 2.172 117.901 115.700 0.048 0.000 2.541 27 S HA 0.182 4.630 4.470 -0.036 0.000 0.271 27 S C -1.859 172.857 174.600 0.193 0.000 1.133 27 S CA -0.513 57.732 58.200 0.075 0.000 0.876 27 S CB 3.306 66.590 63.200 0.140 0.000 1.105 27 S HN 0.026 8.428 8.310 0.153 0.000 0.470 28 L N 3.990 125.311 121.223 0.163 0.000 2.257 28 L HA 0.374 5.023 4.340 0.234 -0.168 0.290 28 L C -0.699 176.367 176.870 0.326 0.000 1.044 28 L CA -0.845 54.091 54.840 0.159 0.000 0.810 28 L CB 0.050 42.054 42.059 -0.092 0.000 1.193 28 L HN 0.374 8.661 8.230 0.095 0.000 0.425 29 W N 8.474 129.891 121.300 0.195 0.000 2.329 29 W HA 0.396 5.232 4.660 0.294 0.000 0.312 29 W C -2.744 173.915 176.519 0.234 0.000 1.054 29 W CA -3.233 54.244 57.345 0.221 0.000 1.245 29 W CB 3.065 32.609 29.460 0.139 0.000 1.255 29 W HN 0.974 9.353 8.180 0.511 0.107 0.436 30 P HA 0.035 4.661 4.420 0.121 -0.134 0.271 30 P C -0.833 176.361 177.300 -0.177 0.000 1.220 30 P CA -0.272 62.766 63.100 -0.104 0.000 0.768 30 P CB 0.320 31.939 31.700 -0.135 0.000 0.848 31 V N 4.252 124.161 119.914 -0.008 0.000 2.157 31 V HA -0.333 3.741 4.120 -0.078 0.000 0.241 31 V C -1.398 174.734 176.094 0.062 0.000 1.349 31 V CA 1.204 63.486 62.300 -0.030 0.000 1.319 31 V CB -1.757 30.040 31.823 -0.043 0.000 1.421 31 V HN 0.517 8.604 8.190 0.055 0.136 0.501 32 F N 5.762 125.607 119.950 -0.176 0.000 2.596 32 F HA 0.099 4.564 4.527 -0.103 0.000 0.397 32 F C -1.243 174.478 175.800 -0.132 0.000 0.823 32 F CA 0.299 58.216 58.000 -0.138 0.000 0.955 32 F CB 2.978 41.898 39.000 -0.133 0.000 1.061 32 F HN -0.123 8.105 8.300 -0.063 0.034 0.604 33 A N 0.405 123.167 122.820 -0.096 0.000 2.264 33 A HA 0.159 4.427 4.320 -0.087 0.000 0.304 33 A C -2.096 175.557 177.584 0.114 0.000 1.100 33 A CA -0.716 51.286 52.037 -0.059 0.000 0.839 33 A CB 0.867 19.782 19.000 -0.143 0.000 1.121 33 A HN -0.607 7.441 8.150 -0.169 0.000 0.496 34 D N -2.208 118.297 120.400 0.175 0.000 2.210 34 D HA 0.027 4.705 4.640 0.064 0.000 0.249 34 D C -1.192 175.220 176.300 0.187 0.000 1.062 34 D CA -0.367 53.710 54.000 0.128 0.000 0.891 34 D CB 0.794 41.614 40.800 0.032 0.000 1.186 34 D HN -0.091 8.373 8.370 0.156 0.000 0.432 35 I N 2.145 122.695 120.570 -0.034 0.000 2.352 35 I HA 0.174 4.065 4.170 -0.465 0.000 0.290 35 I C -0.290 175.680 176.117 -0.245 0.000 1.036 35 I CA -2.576 58.508 61.300 -0.361 0.000 1.336 35 I CB 0.246 37.778 38.000 -0.780 0.000 1.407 35 I HN 0.268 8.431 8.210 -0.078 0.000 0.497 36 P HA 0.129 4.577 4.420 0.046 0.000 0.214 36 P C -0.943 176.533 177.300 0.293 0.000 1.110 36 P CA 0.125 63.249 63.100 0.040 0.000 0.659 36 P CB 0.765 32.462 31.700 -0.004 0.000 0.803 37 A N -2.432 120.582 122.820 0.323 0.000 2.609 37 A HA 0.072 4.579 4.320 0.312 0.000 0.291 37 A C -0.571 177.088 177.584 0.126 0.000 1.096 37 A CA -0.424 51.766 52.037 0.254 0.000 0.684 37 A CB 1.416 20.468 19.000 0.087 0.000 1.282 37 A HN -0.393 7.875 8.150 0.197 0.000 0.412 38 G N -1.114 107.607 108.800 -0.132 0.000 2.176 38 G HA2 -0.147 3.706 3.960 -0.179 0.000 0.252 38 G HA3 -0.147 3.790 3.960 -0.039 0.000 0.252 38 G C -1.385 173.486 174.900 -0.049 0.000 1.024 38 G CA 0.077 45.108 45.100 -0.115 0.000 0.755 38 G HN 0.356 8.473 8.290 -0.290 0.000 0.507 39 W N -4.090 117.185 121.300 -0.042 0.000 2.703 39 W HA 0.532 5.265 4.660 -0.044 -0.100 0.359 39 W C -1.856 174.662 176.519 -0.001 0.000 1.168 39 W CA -3.254 54.066 57.345 -0.043 0.000 1.177 39 W CB 2.035 31.442 29.460 -0.089 0.000 1.434 39 W HN -0.914 6.784 8.180 -0.803 0.000 0.618 40 R N -0.585 120.192 120.500 0.460 0.000 2.515 40 R HA 0.218 4.735 4.340 0.296 0.000 0.278 40 R C -2.508 174.045 176.300 0.421 0.000 1.107 40 R CA -1.004 55.306 56.100 0.349 0.000 0.945 40 R CB 2.829 33.229 30.300 0.167 0.000 1.219 40 R HN 0.094 8.652 8.270 0.480 0.000 0.434 41 V N 8.123 128.309 119.914 0.454 0.000 2.408 41 V HA 0.184 4.668 4.120 0.371 -0.141 0.267 41 V C -0.199 176.064 176.094 0.282 0.000 1.047 41 V CA 0.635 63.163 62.300 0.380 0.000 0.937 41 V CB 0.538 32.615 31.823 0.423 0.000 0.999 41 V HN 0.572 9.051 8.190 0.482 0.000 0.472 42 V N 6.949 127.028 119.914 0.274 0.000 3.125 42 V HA -0.044 4.216 4.120 0.233 0.000 0.249 42 V C -0.856 175.398 176.094 0.266 0.000 1.113 42 V CA 0.363 62.822 62.300 0.266 0.000 1.106 42 V CB 0.665 32.672 31.823 0.307 0.000 0.768 42 V HN 0.500 8.865 8.190 0.292 0.000 0.468 43 H N -2.386 116.724 119.070 0.066 0.000 3.121 43 H HA 0.116 4.606 4.556 -0.111 0.000 0.337 43 H C -1.740 173.413 175.328 -0.291 0.000 1.198 43 H CA -0.360 55.633 56.048 -0.092 0.000 1.274 43 H CB 3.378 33.069 29.762 -0.118 0.000 1.954 43 H HN -0.881 7.539 8.280 0.233 0.000 0.531 44 G N 1.298 109.492 108.800 -1.010 0.000 2.509 44 G HA2 0.026 2.358 3.960 -2.712 0.000 0.269 44 G HA3 0.026 3.241 3.960 -1.241 0.000 0.269 44 G C -1.131 172.977 174.900 -1.321 0.000 1.416 44 G CA -1.352 42.785 45.100 -1.605 0.000 1.052 44 G HN 0.071 7.769 8.290 -0.986 0.000 0.542 45 E N -1.846 117.706 120.200 -1.080 0.000 1.985 45 E HA 0.066 4.470 4.350 -0.270 -0.216 0.268 45 E C -0.868 175.558 176.600 -0.290 0.000 1.219 45 E CA -0.371 55.773 56.400 -0.427 0.000 0.942 45 E CB -1.177 28.414 29.700 -0.181 0.000 1.045 45 E HN -0.015 7.615 8.360 -1.216 0.000 0.413 46 A N 5.510 128.261 122.820 -0.115 0.000 2.485 46 A HA 0.246 4.563 4.320 -0.006 0.000 0.292 46 A C -0.820 176.940 177.584 0.294 0.000 1.147 46 A CA -1.537 50.532 52.037 0.053 0.000 0.750 46 A CB 1.868 20.937 19.000 0.114 0.000 1.331 46 A HN -0.240 7.891 8.150 -0.032 0.000 0.419 47 S N 0.087 115.918 115.700 0.217 0.000 2.953 47 S HA -0.249 4.388 4.470 0.279 0.000 0.348 47 S C 1.260 175.983 174.600 0.206 0.000 1.215 47 S CA 1.356 59.694 58.200 0.231 0.000 1.019 47 S CB 0.489 63.757 63.200 0.114 0.000 0.726 47 S HN 0.199 8.590 8.310 0.136 0.000 0.503 48 R N 5.839 126.409 120.500 0.117 0.000 2.096 48 R HA -0.364 3.423 4.340 -0.922 0.000 0.240 48 R C 1.768 177.940 176.300 -0.214 0.000 1.139 48 R CA 3.509 59.340 56.100 -0.448 0.000 0.952 48 R CB -0.206 29.746 30.300 -0.579 0.000 0.854 48 R HN 0.585 9.047 8.270 0.319 0.000 0.436 49 A N -3.681 119.086 122.820 -0.088 0.000 1.972 49 A HA -0.152 4.123 4.320 -0.075 0.000 0.219 49 A C 2.010 179.585 177.584 -0.015 0.000 1.169 49 A CA 2.839 54.845 52.037 -0.051 0.000 0.635 49 A CB -1.111 17.876 19.000 -0.021 0.000 0.810 49 A HN 0.527 8.650 8.150 -0.044 0.000 0.446 50 A N -1.278 121.551 122.820 0.015 0.000 1.930 50 A HA -0.244 4.095 4.320 0.032 0.000 0.215 50 A C 1.705 179.326 177.584 0.062 0.000 1.176 50 A CA 2.540 54.600 52.037 0.038 0.000 0.632 50 A CB -0.739 18.290 19.000 0.048 0.000 0.819 50 A HN -0.416 7.617 8.150 0.025 0.132 0.445 51 C N -1.291 118.053 119.300 0.074 0.000 2.446 51 C HA -0.378 4.189 4.460 0.179 0.000 0.277 51 C C 1.784 176.834 174.990 0.101 0.000 1.275 51 C CA 5.775 64.871 59.018 0.131 0.000 1.727 51 C CB -0.175 27.648 27.740 0.139 0.000 2.010 51 C HN 0.058 8.320 8.230 0.053 0.000 0.486 52 L N -0.535 120.687 121.223 -0.001 0.000 2.017 52 L HA -0.361 3.988 4.340 0.015 0.000 0.208 52 L C 1.901 178.790 176.870 0.032 0.000 1.073 52 L CA 3.261 58.097 54.840 -0.005 0.000 0.745 52 L CB -1.467 40.548 42.059 -0.072 0.000 0.894 52 L HN 0.240 8.431 8.230 -0.064 0.000 0.432 53 D N -0.528 119.893 120.400 0.034 0.000 2.092 53 D HA -0.374 4.279 4.640 0.022 0.000 0.193 53 D C 1.882 178.220 176.300 0.064 0.000 0.994 53 D CA 3.473 57.497 54.000 0.041 0.000 0.828 53 D CB -0.013 40.811 40.800 0.041 0.000 0.963 53 D HN -0.241 8.034 8.370 0.020 0.107 0.450 54 Y N 0.121 120.400 120.300 -0.035 0.000 2.081 54 Y HA -0.428 4.093 4.550 -0.050 0.000 0.280 54 Y C 1.926 177.811 175.900 -0.026 0.000 1.163 54 Y CA 3.463 61.535 58.100 -0.047 0.000 1.135 54 Y CB 0.185 38.587 38.460 -0.096 0.000 0.970 54 Y HN -0.160 8.125 8.280 0.192 0.110 0.498 55 V N -4.764 115.135 119.914 -0.025 0.000 2.427 55 V HA -0.477 3.489 4.120 -0.256 0.000 0.248 55 V C 1.961 177.906 176.094 -0.250 0.000 1.051 55 V CA 3.436 65.662 62.300 -0.122 0.000 1.048 55 V CB -0.223 31.688 31.823 0.147 0.000 0.666 55 V HN -0.103 8.173 8.190 0.144 0.000 0.456 56 E N 0.484 120.618 120.200 -0.109 0.000 2.152 56 E HA -0.223 4.072 4.350 -0.092 0.000 0.192 56 E C 2.635 179.211 176.600 -0.040 0.000 0.983 56 E CA 2.661 59.028 56.400 -0.055 0.000 0.818 56 E CB -0.544 29.169 29.700 0.022 0.000 0.758 56 E HN -0.053 8.288 8.360 -0.031 0.000 0.467 57 K N 0.007 120.355 120.400 -0.085 0.000 2.032 57 K HA -0.403 3.885 4.320 -0.053 0.000 0.209 57 K C 2.250 178.766 176.600 -0.140 0.000 1.048 57 K CA 4.253 60.482 56.287 -0.096 0.000 0.927 57 K CB -0.283 32.158 32.500 -0.099 0.000 0.712 57 K HN 0.520 8.538 8.250 -0.084 0.181 0.441 58 N N -0.018 118.537 118.700 -0.242 0.000 2.244 58 N HA -0.196 4.659 4.740 -0.197 -0.233 0.183 58 N C 1.914 177.362 175.510 -0.104 0.000 1.016 58 N CA 2.475 55.392 53.050 -0.222 0.000 0.866 58 N CB 0.217 38.501 38.487 -0.338 0.000 0.980 58 N HN -0.090 8.089 8.380 -0.334 0.000 0.430 59 W N 0.096 121.195 121.300 -0.334 0.000 2.425 59 W HA -0.162 4.353 4.660 -0.241 0.000 0.277 59 W C 0.187 176.612 176.519 -0.155 0.000 1.231 59 W CA 2.734 59.905 57.345 -0.290 0.000 1.248 59 W CB 0.344 29.525 29.460 -0.466 0.000 1.117 59 W HN -0.006 8.025 8.180 -0.071 0.107 0.568 60 T N -1.346 113.144 114.554 -0.107 0.000 2.901 60 T HA -0.079 4.139 4.350 -0.220 0.000 0.252 60 T C -0.742 173.862 174.700 -0.160 0.000 1.035 60 T CA 3.051 65.062 62.100 -0.148 0.000 1.142 60 T CB 0.801 69.636 68.868 -0.055 0.000 0.869 60 T HN -0.599 7.490 8.240 -0.032 0.132 0.442 61 D N 1.692 122.017 120.400 -0.126 0.000 2.471 61 D HA 0.169 4.740 4.640 -0.114 0.000 0.245 61 D C -1.120 175.113 176.300 -0.112 0.000 1.116 61 D CA -1.077 52.857 54.000 -0.109 0.000 0.853 61 D CB 1.312 42.066 40.800 -0.077 0.000 1.123 61 D HN 0.381 8.565 8.370 -0.112 0.119 0.540 62 L N 4.924 126.080 121.223 -0.111 0.000 2.382 62 L HA -0.023 4.382 4.340 -0.097 -0.123 0.259 62 L C 0.100 176.932 176.870 -0.063 0.000 1.291 62 L CA -0.078 54.706 54.840 -0.092 0.000 1.176 62 L CB -2.555 39.449 42.059 -0.091 0.000 1.373 62 L HN 0.562 8.723 8.230 -0.116 0.000 0.426 63 R N 2.454 122.916 120.500 -0.063 0.000 2.797 63 R HA 0.345 4.671 4.340 -0.022 0.000 0.274 63 R C -2.355 173.928 176.300 -0.029 0.000 1.652 63 R CA -2.791 53.288 56.100 -0.035 0.000 1.175 63 R CB 1.705 31.988 30.300 -0.028 0.000 1.283 63 R HN -0.075 8.095 8.270 -0.087 0.047 0.513 64 P HA 0.029 4.450 4.420 0.002 0.000 0.271 64 P C -0.336 177.028 177.300 0.107 0.000 1.216 64 P CA -0.612 62.517 63.100 0.048 0.000 0.776 64 P CB 0.527 32.269 31.700 0.071 0.000 0.881 65 K N 4.972 125.503 120.400 0.218 0.000 2.155 65 K HA 0.014 4.397 4.320 0.104 0.000 0.240 65 K C -0.780 175.879 176.600 0.099 0.000 1.193 65 K CA -0.391 55.991 56.287 0.158 0.000 1.104 65 K CB -1.553 31.063 32.500 0.193 0.000 1.558 65 K HN -0.127 8.355 8.250 0.388 0.000 0.313 66 S N 1.469 117.214 115.700 0.075 0.000 3.393 66 S HA -0.235 4.263 4.470 0.047 0.000 0.655 66 S C 0.247 174.886 174.600 0.065 0.000 0.634 66 S CA 0.881 59.113 58.200 0.055 0.000 1.428 66 S CB -0.242 62.980 63.200 0.037 0.000 0.998 66 S HN 0.165 8.469 8.310 0.071 0.048 0.915 67 L N 0.171 121.433 121.223 0.066 0.000 2.529 67 L HA 0.233 4.624 4.340 0.086 0.000 0.223 67 L C -0.349 176.555 176.870 0.056 0.000 1.113 67 L CA 0.274 55.157 54.840 0.072 0.000 0.861 67 L CB 0.058 42.161 42.059 0.074 0.000 1.012 67 L HN 0.056 8.321 8.230 0.058 0.000 0.461 68 R N 0.824 121.350 120.500 0.044 0.000 2.486 68 R HA 0.033 4.395 4.340 0.037 0.000 0.286 68 R C -0.819 175.501 176.300 0.033 0.000 0.999 68 R CA -0.359 55.763 56.100 0.036 0.000 0.993 68 R CB 1.447 31.764 30.300 0.028 0.000 1.084 68 R HN -0.528 7.727 8.270 0.043 0.040 0.487 69 D N 0.468 120.886 120.400 0.030 0.000 3.187 69 D HA -0.265 4.391 4.640 0.026 0.000 0.244 69 D C -1.484 174.833 176.300 0.029 0.000 1.114 69 D CA 0.907 54.923 54.000 0.026 0.000 0.920 69 D CB -0.202 40.611 40.800 0.021 0.000 0.970 69 D HN 0.533 8.921 8.370 0.030 0.000 0.418 70 A N 1.130 123.970 122.820 0.035 0.000 2.425 70 A HA 0.137 4.475 4.320 0.031 0.000 0.201 70 A C -0.817 176.790 177.584 0.039 0.000 1.431 70 A CA 0.644 52.704 52.037 0.038 0.000 1.066 70 A CB 0.653 19.683 19.000 0.050 0.000 1.318 70 A HN 0.375 8.547 8.150 0.037 0.000 0.534 71 M N -1.068 118.556 119.600 0.040 0.000 2.433 71 M HA 0.522 5.024 4.480 0.037 0.000 0.290 71 M C -2.009 174.310 176.300 0.033 0.000 1.173 71 M CA -0.724 54.600 55.300 0.040 0.000 0.905 71 M CB 2.294 34.926 32.600 0.052 0.000 1.692 71 M HN -0.561 7.753 8.290 0.039 0.000 0.462 72 V N 3.764 123.696 119.914 0.029 0.000 2.320 72 V HA 0.180 4.314 4.120 0.023 0.000 0.265 72 V C -0.035 176.074 176.094 0.024 0.000 1.048 72 V CA -0.162 62.152 62.300 0.024 0.000 0.865 72 V CB 0.129 31.965 31.823 0.020 0.000 1.043 72 V HN 0.372 8.580 8.190 0.030 0.000 0.474 73 E N 7.647 127.861 120.200 0.023 0.000 1.775 73 E HA -0.063 4.301 4.350 0.024 0.000 0.266 73 E C -0.708 175.903 176.600 0.017 0.000 1.191 73 E CA -0.043 56.369 56.400 0.021 0.000 1.048 73 E CB -0.862 28.850 29.700 0.020 0.000 1.081 73 E HN 0.522 8.896 8.360 0.023 0.000 0.434 74 D N 0.000 120.410 120.400 0.017 0.000 0.000 74 D HA 0.000 4.648 4.640 0.013 0.000 0.000 74 D CA 0.000 54.008 54.000 0.014 0.000 0.000 74 D CB 0.000 40.808 40.800 0.013 0.000 0.000 74 D HN 0.000 8.359 8.370 0.019 0.023 0.000