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 3gmo_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHASMAEP KTVYWDRDM 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 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1 I C 0.000 176.205 176.117 0.147 0.000 1.063 1 I CA 0.000 61.334 61.300 0.056 0.000 1.566 1 I CB 0.000 38.015 38.000 0.025 0.000 1.214 2 Q N 4.977 124.880 119.800 0.172 0.000 2.354 2 Q HA 0.463 4.790 4.340 -0.021 0.000 0.244 2 Q C -1.101 175.040 176.000 0.234 0.000 0.969 2 Q CA -0.334 55.623 55.803 0.257 0.000 0.885 2 Q CB 0.995 29.856 28.738 0.205 0.000 1.241 2 Q HN 0.343 8.613 8.270 0.000 0.000 0.461 3 K N 1.217 121.802 120.400 0.308 0.000 2.397 3 K HA 0.343 4.651 4.320 -0.021 0.000 0.253 3 K C -1.028 175.699 176.600 0.213 0.000 0.932 3 K CA -0.540 55.879 56.287 0.220 0.000 0.795 3 K CB 2.033 34.655 32.500 0.203 0.000 1.159 3 K HN 0.460 8.710 8.250 0.000 0.000 0.424 4 T N 4.748 119.389 114.554 0.145 0.000 2.851 4 T HA 0.172 4.509 4.350 -0.021 0.000 0.298 4 T C -2.214 172.518 174.700 0.053 0.000 0.977 4 T CA -1.167 60.993 62.100 0.099 0.000 1.126 4 T CB 0.463 69.384 68.868 0.088 0.000 0.916 4 T HN 0.338 8.578 8.240 0.000 0.000 0.529 5 P HA 0.087 4.507 4.420 0.000 0.000 0.271 5 P C -0.626 176.688 177.300 0.023 0.000 1.216 5 P CA -0.348 62.749 63.100 -0.005 0.000 0.771 5 P CB 0.637 32.203 31.700 -0.224 0.000 0.864 6 Q N 2.497 122.330 119.800 0.055 0.000 2.230 6 Q HA 0.549 4.876 4.340 -0.021 0.000 0.253 6 Q C -1.082 174.938 176.000 0.033 0.000 0.919 6 Q CA -0.664 55.163 55.803 0.040 0.000 0.908 6 Q CB 0.677 29.438 28.738 0.038 0.000 1.245 6 Q HN 0.399 8.669 8.270 0.000 0.000 0.437 7 I N 3.083 123.682 120.570 0.049 0.000 2.499 7 I HA 0.306 4.464 4.170 -0.021 0.000 0.288 7 I C -0.923 175.267 176.117 0.122 0.000 1.048 7 I CA -0.586 60.755 61.300 0.067 0.000 1.062 7 I CB 2.197 40.221 38.000 0.040 0.000 1.238 7 I HN 0.602 8.812 8.210 0.000 0.000 0.426 8 Q N 5.003 124.923 119.800 0.200 0.000 2.356 8 Q HA 0.743 5.070 4.340 -0.021 0.000 0.270 8 Q C -1.439 174.787 176.000 0.377 0.000 1.058 8 Q CA -0.900 55.073 55.803 0.284 0.000 0.802 8 Q CB 3.659 32.572 28.738 0.292 0.000 1.303 8 Q HN 0.377 8.647 8.270 0.000 0.000 0.444 9 V N 3.064 123.202 119.914 0.374 0.000 2.577 9 V HA 0.618 4.725 4.120 -0.021 0.000 0.303 9 V C -1.381 174.958 176.094 0.408 0.000 1.042 9 V CA -0.781 61.672 62.300 0.254 0.000 0.872 9 V CB 0.804 32.742 31.823 0.192 0.000 0.998 9 V HN 0.744 8.934 8.190 0.000 0.000 0.423 10 Y N 1.240 121.569 120.300 0.049 0.000 2.624 10 Y HA 0.790 5.326 4.550 -0.022 0.000 0.334 10 Y C -0.430 175.432 175.900 -0.063 0.000 1.155 10 Y CA -1.348 56.809 58.100 0.096 0.000 1.046 10 Y CB 1.064 39.572 38.460 0.079 0.000 1.316 10 Y HN 0.356 8.636 8.280 0.000 0.000 0.457 11 S N 1.120 116.899 115.700 0.133 0.000 2.617 11 S HA 0.379 4.837 4.470 -0.021 0.000 0.283 11 S C 0.848 175.467 174.600 0.032 0.000 1.189 11 S CA -0.826 57.386 58.200 0.020 0.000 1.036 11 S CB 1.710 65.052 63.200 0.238 0.000 1.014 11 S HN 0.793 9.103 8.310 0.000 0.000 0.522 12 R N 1.150 121.597 120.500 -0.087 0.000 2.073 12 R HA 0.047 4.374 4.340 -0.021 0.000 0.229 12 R C 0.178 176.287 176.300 -0.319 0.000 1.120 12 R CA 1.603 57.557 56.100 -0.244 0.000 0.967 12 R CB -0.145 29.902 30.300 -0.421 0.000 0.862 12 R HN 0.698 8.968 8.270 0.000 0.000 0.436 13 H N -0.849 118.263 119.070 0.070 0.000 2.710 13 H HA 0.396 4.940 4.556 -0.021 0.000 0.361 13 H C -2.349 173.031 175.328 0.086 0.000 1.175 13 H CA -2.833 53.250 56.048 0.057 0.000 1.206 13 H CB 1.143 30.922 29.762 0.027 0.000 1.750 13 H HN -0.067 8.213 8.280 0.000 0.000 0.553 14 P HA 0.026 4.446 4.420 0.000 0.000 0.264 14 P C -2.458 174.940 177.300 0.162 0.000 1.193 14 P CA -0.892 62.305 63.100 0.162 0.000 0.763 14 P CB -0.341 31.427 31.700 0.112 0.000 0.810 15 P HA 0.120 4.540 4.420 0.000 0.000 0.275 15 P C -0.483 176.899 177.300 0.136 0.000 1.276 15 P CA 0.313 63.547 63.100 0.223 0.000 0.782 15 P CB 0.312 32.329 31.700 0.528 0.000 0.851 16 E N 3.643 123.875 120.200 0.053 0.000 2.199 16 E HA 0.220 4.558 4.350 -0.021 0.000 0.265 16 E C -0.566 176.035 176.600 0.002 0.000 0.882 16 E CA -0.884 55.535 56.400 0.031 0.000 0.759 16 E CB 0.776 30.482 29.700 0.010 0.000 1.148 16 E HN 0.212 8.572 8.360 0.000 0.000 0.412 17 N N 2.441 121.156 118.700 0.025 0.000 2.458 17 N HA 0.111 4.838 4.740 -0.021 0.000 0.258 17 N C 0.825 176.327 175.510 -0.013 0.000 1.219 17 N CA 1.580 54.641 53.050 0.018 0.000 0.902 17 N CB 1.168 39.680 38.487 0.042 0.000 1.076 17 N HN 0.914 9.294 8.380 0.000 0.000 0.455 18 G N 1.076 109.857 108.800 -0.032 0.000 2.179 18 G HA2 -0.297 3.650 3.960 -0.021 0.000 0.260 18 G HA3 -0.297 3.650 3.960 -0.021 0.000 0.260 18 G C 0.235 175.097 174.900 -0.063 0.000 0.977 18 G CA 0.348 45.427 45.100 -0.036 0.000 0.641 18 G HN 0.606 8.896 8.290 0.000 0.000 0.533 19 K N 1.302 121.645 120.400 -0.094 0.000 2.265 19 K HA 0.536 4.844 4.320 -0.021 0.000 0.267 19 K C -2.489 174.016 176.600 -0.158 0.000 0.994 19 K CA -2.290 53.935 56.287 -0.103 0.000 0.860 19 K CB 1.638 34.087 32.500 -0.085 0.000 1.099 19 K HN -0.022 8.228 8.250 0.000 0.000 0.448 20 P HA 0.056 4.476 4.420 0.000 0.000 0.267 20 P C -0.887 176.342 177.300 -0.118 0.000 1.200 20 P CA -0.066 62.956 63.100 -0.130 0.000 0.772 20 P CB 0.603 32.263 31.700 -0.066 0.000 0.855 21 N N 1.397 120.038 118.700 -0.099 0.000 3.364 21 N HA 0.471 5.199 4.740 -0.021 0.000 0.294 21 N C -1.786 173.868 175.510 0.240 0.000 1.562 21 N CA -0.467 52.621 53.050 0.064 0.000 0.862 21 N CB 1.002 39.414 38.487 -0.125 0.000 1.691 21 N HN 0.119 8.499 8.380 0.000 0.000 0.572 22 I N 1.504 122.253 120.570 0.298 0.000 2.533 22 I HA 0.379 4.536 4.170 -0.021 0.000 0.290 22 I C -0.961 175.096 176.117 -0.099 0.000 1.056 22 I CA -0.790 60.592 61.300 0.137 0.000 1.057 22 I CB 2.306 40.325 38.000 0.032 0.000 1.240 22 I HN 0.325 8.535 8.210 0.000 0.000 0.423 23 L N 7.037 127.951 121.223 -0.516 0.000 2.307 23 L HA 0.543 4.870 4.340 -0.021 0.000 0.284 23 L C -0.668 175.843 176.870 -0.598 0.000 1.023 23 L CA -0.101 54.149 54.840 -0.984 0.000 0.810 23 L CB 1.045 42.031 42.059 -1.788 0.000 1.231 23 L HN 0.470 8.700 8.230 0.000 0.000 0.423 24 N N 3.093 121.392 118.700 -0.669 0.000 2.405 24 N HA 0.408 5.135 4.740 -0.021 0.000 0.299 24 N C -1.325 173.863 175.510 -0.537 0.000 1.075 24 N CA -0.321 52.348 53.050 -0.635 0.000 0.884 24 N CB 1.876 39.680 38.487 -1.137 0.000 1.194 24 N HN 0.603 8.983 8.380 0.000 0.000 0.491 25 c N 3.526 121.983 118.600 -0.238 0.000 2.344 25 c HA 0.441 4.999 4.570 -0.021 0.000 0.326 25 c C -1.084 173.094 174.090 0.148 0.000 1.201 25 c CA -0.741 55.563 56.329 -0.043 0.000 1.410 25 c CB -1.230 41.250 42.510 -0.051 0.000 2.070 25 c HN 0.659 8.889 8.230 0.000 0.000 0.445 26 Y N 5.527 125.905 120.300 0.131 0.000 2.331 26 Y HA 0.696 5.233 4.550 -0.020 0.000 0.338 26 Y C -0.616 175.396 175.900 0.186 0.000 0.992 26 Y CA -0.612 57.610 58.100 0.203 0.000 1.121 26 Y CB 1.382 40.046 38.460 0.340 0.000 1.184 26 Y HN 0.530 8.810 8.280 0.000 0.000 0.469 27 V N 6.427 126.345 119.914 0.005 0.000 2.487 27 V HA 0.645 4.752 4.120 -0.021 0.000 0.298 27 V C -0.272 175.852 176.094 0.049 0.000 1.028 27 V CA -0.342 61.963 62.300 0.008 0.000 0.860 27 V CB 1.645 33.479 31.823 0.019 0.000 0.991 27 V HN 0.919 9.109 8.190 0.000 0.000 0.427 28 T N 0.830 115.414 114.554 0.051 0.000 2.812 28 T HA 0.555 4.893 4.350 -0.021 0.000 0.294 28 T C -0.382 174.416 174.700 0.163 0.000 1.159 28 T CA -0.596 61.525 62.100 0.035 0.000 1.008 28 T CB 1.992 70.721 68.868 -0.232 0.000 1.289 28 T HN 0.405 8.645 8.240 0.000 0.000 0.514 29 Q N -0.557 119.273 119.800 0.049 0.000 2.503 29 Q HA -0.135 4.192 4.340 -0.021 0.000 0.267 29 Q C -0.603 175.471 176.000 0.124 0.000 1.030 29 Q CA 0.778 56.614 55.803 0.056 0.000 1.041 29 Q CB -2.380 26.393 28.738 0.059 0.000 1.406 29 Q HN 0.809 9.079 8.270 0.000 0.000 0.524 30 F N -1.267 118.725 119.950 0.071 0.000 2.507 30 F HA 0.817 5.326 4.527 -0.030 0.000 0.327 30 F C -0.046 175.922 175.800 0.280 0.000 1.068 30 F CA -1.304 56.700 58.000 0.007 0.000 0.965 30 F CB 1.430 40.220 39.000 -0.349 0.000 1.192 30 F HN 0.061 8.361 8.300 0.000 0.000 0.476 31 H N 1.748 121.049 119.070 0.386 0.000 3.087 31 H HA 0.460 5.006 4.556 -0.017 0.000 0.348 31 H C -3.166 172.437 175.328 0.460 0.000 1.092 31 H CA -1.641 54.661 56.048 0.423 0.000 1.285 31 H CB 2.850 32.786 29.762 0.291 0.000 1.875 31 H HN 0.507 8.787 8.280 0.000 0.000 0.512 32 P HA 0.201 4.621 4.420 0.000 0.000 0.282 32 P C -2.336 174.896 177.300 -0.113 0.000 1.287 32 P CA -1.563 61.201 63.100 -0.560 0.000 0.792 32 P CB 1.043 32.513 31.700 -0.384 0.000 1.163 33 P HA -0.079 4.341 4.420 0.000 0.000 0.229 33 P C 0.668 177.965 177.300 -0.005 0.000 1.160 33 P CA 1.073 63.842 63.100 -0.550 0.000 0.777 33 P CB -0.251 30.623 31.700 -1.377 0.000 0.814 34 H N 0.922 119.941 119.070 -0.085 0.000 2.929 34 H HA 0.322 4.870 4.556 -0.014 0.000 0.317 34 H C -0.450 174.873 175.328 -0.007 0.000 1.031 34 H CA 0.367 56.377 56.048 -0.062 0.000 1.466 34 H CB 0.159 29.857 29.762 -0.107 0.000 1.482 34 H HN 0.028 8.308 8.280 0.000 0.000 0.561 35 I N 3.899 124.086 120.570 -0.638 0.000 3.066 35 I HA 0.213 4.370 4.170 -0.021 0.000 0.307 35 I C -1.439 174.402 176.117 -0.460 0.000 1.366 35 I CA -0.649 60.375 61.300 -0.459 0.000 0.972 35 I CB 2.524 40.233 38.000 -0.486 0.000 1.307 35 I HN 0.622 8.832 8.210 0.000 0.000 0.470 36 E N 5.529 125.547 120.200 -0.303 0.000 2.234 36 E HA 0.627 4.964 4.350 -0.021 0.000 0.266 36 E C -1.470 175.032 176.600 -0.164 0.000 0.877 36 E CA -0.597 55.680 56.400 -0.205 0.000 0.758 36 E CB 2.865 32.481 29.700 -0.139 0.000 1.170 36 E HN 0.346 8.706 8.360 0.000 0.000 0.415 37 I N 2.204 122.695 120.570 -0.131 0.000 2.582 37 I HA 0.271 4.428 4.170 -0.021 0.000 0.292 37 I C -0.597 175.470 176.117 -0.082 0.000 1.066 37 I CA -0.591 60.643 61.300 -0.109 0.000 1.053 37 I CB 2.031 39.968 38.000 -0.105 0.000 1.241 37 I HN 0.331 8.541 8.210 0.000 0.000 0.421 38 Q N 5.733 125.488 119.800 -0.076 0.000 2.397 38 Q HA 0.661 4.988 4.340 -0.021 0.000 0.275 38 Q C -1.280 174.676 176.000 -0.074 0.000 1.090 38 Q CA -0.874 54.889 55.803 -0.067 0.000 0.809 38 Q CB 3.448 32.153 28.738 -0.056 0.000 1.362 38 Q HN 0.528 8.798 8.270 0.000 0.000 0.431 39 M N 2.497 122.054 119.600 -0.072 0.000 2.472 39 M HA 0.538 5.005 4.480 -0.021 0.000 0.331 39 M C -0.972 175.297 176.300 -0.052 0.000 1.170 39 M CA -0.539 54.716 55.300 -0.075 0.000 1.009 39 M CB 1.230 33.775 32.600 -0.092 0.000 1.672 39 M HN 0.330 8.620 8.290 0.000 0.000 0.453 40 L N 2.081 123.271 121.223 -0.056 0.000 2.362 40 L HA 0.616 4.943 4.340 -0.021 0.000 0.271 40 L C -0.548 176.295 176.870 -0.044 0.000 1.002 40 L CA -0.806 54.001 54.840 -0.055 0.000 0.818 40 L CB 2.090 44.090 42.059 -0.098 0.000 1.298 40 L HN 0.631 8.861 8.230 0.000 0.000 0.420 41 K N 2.958 123.316 120.400 -0.071 0.000 2.413 41 K HA 0.307 4.614 4.320 -0.021 0.000 0.257 41 K C -0.375 176.127 176.600 -0.162 0.000 0.946 41 K CA -0.487 55.661 56.287 -0.232 0.000 0.823 41 K CB 0.812 33.233 32.500 -0.132 0.000 1.109 41 K HN 0.642 8.892 8.250 0.000 0.000 0.427 42 N N 3.147 121.743 118.700 -0.174 0.000 2.721 42 N HA -0.219 4.508 4.740 -0.021 0.000 0.249 42 N C 0.498 176.013 175.510 0.009 0.000 1.072 42 N CA 1.547 54.568 53.050 -0.048 0.000 0.710 42 N CB -1.246 37.208 38.487 -0.056 0.000 0.993 42 N HN 1.115 9.495 8.380 0.000 0.000 0.547 43 G N -1.501 107.320 108.800 0.034 0.000 2.179 43 G HA2 -0.353 3.594 3.960 -0.021 0.000 0.260 43 G HA3 -0.353 3.594 3.960 -0.021 0.000 0.260 43 G C 0.001 174.909 174.900 0.012 0.000 0.977 43 G CA 0.892 46.025 45.100 0.054 0.000 0.641 43 G HN 0.529 8.819 8.290 0.000 0.000 0.533 44 K N 0.389 120.783 120.400 -0.009 0.000 2.221 44 K HA 0.457 4.764 4.320 -0.021 0.000 0.258 44 K C 0.347 176.937 176.600 -0.017 0.000 0.944 44 K CA -0.834 55.447 56.287 -0.010 0.000 0.823 44 K CB 1.706 34.201 32.500 -0.008 0.000 1.113 44 K HN 0.160 8.410 8.250 0.000 0.000 0.431 45 K N 3.837 124.227 120.400 -0.016 0.000 2.472 45 K HA 0.005 4.312 4.320 -0.021 0.000 0.280 45 K C -0.480 176.112 176.600 -0.013 0.000 1.028 45 K CA 0.101 56.376 56.287 -0.020 0.000 1.045 45 K CB 0.208 32.697 32.500 -0.020 0.000 0.902 45 K HN 0.493 8.743 8.250 0.000 0.000 0.478 46 I N 8.290 128.852 120.570 -0.013 0.000 2.441 46 I HA 0.074 4.231 4.170 -0.021 0.000 0.287 46 I C -1.192 174.914 176.117 -0.018 0.000 1.049 46 I CA -1.853 59.445 61.300 -0.002 0.000 1.381 46 I CB 1.295 39.301 38.000 0.010 0.000 1.409 46 I HN 0.677 8.887 8.210 0.000 0.000 0.523 47 P HA -0.022 4.398 4.420 0.000 0.000 0.222 47 P C 0.682 177.963 177.300 -0.032 0.000 1.157 47 P CA 0.913 64.001 63.100 -0.020 0.000 0.816 47 P CB 0.220 31.913 31.700 -0.012 0.000 0.813 48 K N 0.194 120.572 120.400 -0.036 0.000 2.627 48 K HA 0.200 4.508 4.320 -0.021 0.000 0.212 48 K C -0.130 176.413 176.600 -0.095 0.000 1.041 48 K CA -0.277 55.978 56.287 -0.053 0.000 1.205 48 K CB -0.098 32.377 32.500 -0.041 0.000 0.936 48 K HN -0.041 8.209 8.250 0.000 0.000 0.489 49 V N 2.154 122.007 119.914 -0.102 0.000 2.655 49 V HA -0.014 4.094 4.120 -0.021 0.000 0.300 49 V C 0.626 176.605 176.094 -0.191 0.000 1.044 49 V CA 0.148 62.352 62.300 -0.160 0.000 1.095 49 V CB 0.834 32.583 31.823 -0.124 0.000 0.952 49 V HN 0.247 8.437 8.190 0.000 0.000 0.485 50 E N 4.473 124.467 120.200 -0.342 0.000 2.204 50 E HA 0.525 4.862 4.350 -0.021 0.000 0.276 50 E C -0.774 175.725 176.600 -0.169 0.000 0.974 50 E CA -0.584 55.645 56.400 -0.284 0.000 0.815 50 E CB 1.881 31.316 29.700 -0.441 0.000 1.119 50 E HN 0.452 8.812 8.360 0.000 0.000 0.393 51 M N 1.189 120.769 119.600 -0.035 0.000 2.465 51 M HA 0.232 4.699 4.480 -0.021 0.000 0.316 51 M C 0.338 176.691 176.300 0.088 0.000 1.121 51 M CA -0.851 54.473 55.300 0.040 0.000 0.934 51 M CB 1.619 34.234 32.600 0.025 0.000 1.692 51 M HN 0.435 8.725 8.290 0.000 0.000 0.444 52 S N 0.909 116.689 115.700 0.133 0.000 2.596 52 S HA 0.233 4.690 4.470 -0.021 0.000 0.260 52 S C -0.173 174.487 174.600 0.099 0.000 1.336 52 S CA -0.554 57.722 58.200 0.127 0.000 0.993 52 S CB 0.533 63.835 63.200 0.169 0.000 0.923 52 S HN 0.599 8.909 8.310 0.000 0.000 0.567 53 D N 0.877 121.324 120.400 0.079 0.000 2.399 53 D HA 0.117 4.744 4.640 -0.021 0.000 0.241 53 D C 0.205 176.539 176.300 0.056 0.000 1.133 53 D CA 0.173 54.208 54.000 0.059 0.000 0.890 53 D CB 0.423 41.247 40.800 0.040 0.000 1.201 53 D HN 0.598 8.968 8.370 0.000 0.000 0.432 54 M N 1.339 120.978 119.600 0.064 0.000 2.248 54 M HA 0.090 4.557 4.480 -0.021 0.000 0.337 54 M C 0.214 176.501 176.300 -0.020 0.000 1.121 54 M CA 0.704 56.041 55.300 0.061 0.000 1.155 54 M CB 0.607 33.291 32.600 0.139 0.000 1.514 54 M HN 0.296 8.586 8.290 0.000 0.000 0.452 55 S N 2.620 118.174 115.700 -0.243 0.000 2.705 55 S HA 0.860 5.318 4.470 -0.021 0.000 0.280 55 S C -1.651 172.588 174.600 -0.602 0.000 1.174 55 S CA -0.802 57.117 58.200 -0.468 0.000 0.823 55 S CB 1.257 64.079 63.200 -0.630 0.000 1.162 55 S HN 0.611 8.921 8.310 0.000 0.000 0.487 56 F N -0.367 119.261 119.950 -0.537 0.000 2.626 56 F HA 0.860 5.376 4.527 -0.019 0.000 0.311 56 F C -0.259 175.478 175.800 -0.106 0.000 1.088 56 F CA -0.845 56.880 58.000 -0.459 0.000 0.949 56 F CB 0.977 39.540 39.000 -0.728 0.000 1.322 56 F HN 0.390 8.690 8.300 0.000 0.000 0.461 57 S N 0.778 116.620 115.700 0.238 0.000 2.713 57 S HA 0.276 4.733 4.470 -0.021 0.000 0.277 57 S C 1.051 175.609 174.600 -0.069 0.000 1.168 57 S CA -0.768 57.501 58.200 0.114 0.000 0.994 57 S CB 1.432 64.677 63.200 0.075 0.000 1.054 57 S HN 0.825 9.135 8.310 0.000 0.000 0.555 58 K N 0.951 121.257 120.400 -0.156 0.000 2.113 58 K HA -0.191 4.116 4.320 -0.021 0.000 0.208 58 K C 1.045 177.401 176.600 -0.406 0.000 1.047 58 K CA 1.860 57.971 56.287 -0.295 0.000 0.928 58 K CB -0.240 32.151 32.500 -0.181 0.000 0.716 58 K HN 0.681 8.931 8.250 0.000 0.000 0.446 59 D N -1.851 118.426 120.400 -0.204 0.000 2.352 59 D HA -0.148 4.480 4.640 -0.021 0.000 0.232 59 D C -0.136 176.183 176.300 0.032 0.000 1.055 59 D CA 0.310 54.256 54.000 -0.090 0.000 0.891 59 D CB -0.449 40.353 40.800 0.004 0.000 0.897 59 D HN 0.492 8.862 8.370 0.000 0.000 0.529 60 W N -0.157 121.104 121.300 -0.065 0.000 1.446 60 W HA -0.297 4.351 4.660 -0.020 0.000 0.238 60 W C 0.525 176.794 176.519 -0.417 0.000 0.976 60 W CA 0.601 57.779 57.345 -0.278 0.000 0.404 60 W CB -2.424 26.835 29.460 -0.335 0.000 1.980 60 W HN 0.198 8.378 8.180 0.000 0.000 1.274 61 S N 0.849 116.510 115.700 -0.064 0.000 2.585 61 S HA 0.541 4.998 4.470 -0.021 0.000 0.273 61 S C -0.174 174.257 174.600 -0.282 0.000 1.339 61 S CA -0.560 57.572 58.200 -0.114 0.000 1.028 61 S CB 0.785 63.977 63.200 -0.013 0.000 0.906 61 S HN 0.065 8.375 8.310 0.000 0.000 0.528 62 F N 1.575 121.312 119.950 -0.354 0.000 2.370 62 F HA 0.551 5.070 4.527 -0.014 0.000 0.324 62 F C 0.303 175.687 175.800 -0.694 0.000 1.116 62 F CA -0.434 57.201 58.000 -0.608 0.000 1.123 62 F CB 0.747 39.166 39.000 -0.967 0.000 1.238 62 F HN 0.762 9.062 8.300 0.000 0.000 0.536 63 Y N 0.472 120.674 120.300 -0.164 0.000 2.588 63 Y HA 0.833 5.374 4.550 -0.015 0.000 0.343 63 Y C -1.535 174.501 175.900 0.226 0.000 1.065 63 Y CA -1.891 56.210 58.100 0.001 0.000 1.038 63 Y CB 1.431 39.846 38.460 -0.075 0.000 1.297 63 Y HN 0.608 8.888 8.280 0.000 0.000 0.467 64 I N 2.123 122.978 120.570 0.476 0.000 2.918 64 I HA 0.532 4.690 4.170 -0.021 0.000 0.301 64 I C -2.236 174.143 176.117 0.435 0.000 1.312 64 I CA -1.249 60.291 61.300 0.399 0.000 1.007 64 I CB 2.393 40.573 38.000 0.301 0.000 1.281 64 I HN 0.806 9.016 8.210 0.000 0.000 0.440 65 L N 6.323 127.783 121.223 0.394 0.000 2.325 65 L HA 0.864 5.191 4.340 -0.021 0.000 0.281 65 L C -0.644 176.352 176.870 0.212 0.000 1.004 65 L CA -0.009 55.043 54.840 0.352 0.000 0.823 65 L CB 1.338 43.573 42.059 0.294 0.000 1.236 65 L HN 0.635 8.865 8.230 0.000 0.000 0.415 66 A N 4.582 127.487 122.820 0.142 0.000 2.325 66 A HA 0.840 5.147 4.320 -0.021 0.000 0.333 66 A C -1.031 176.586 177.584 0.054 0.000 1.155 66 A CA -0.353 51.718 52.037 0.057 0.000 0.814 66 A CB 0.597 19.590 19.000 -0.013 0.000 1.206 66 A HN 0.949 9.099 8.150 0.000 0.000 0.482 67 H N -0.707 118.304 119.070 -0.100 0.000 3.037 67 H HA 0.803 5.346 4.556 -0.022 0.000 0.355 67 H C -1.720 173.526 175.328 -0.137 0.000 1.263 67 H CA -0.234 55.716 56.048 -0.163 0.000 1.129 67 H CB 1.466 31.132 29.762 -0.160 0.000 1.861 67 H HN 0.685 8.965 8.280 0.000 0.000 0.546 68 T N 0.517 114.990 114.554 -0.135 0.000 2.932 68 T HA 0.234 4.571 4.350 -0.021 0.000 0.318 68 T C -1.135 173.538 174.700 -0.044 0.000 1.265 68 T CA -0.648 61.365 62.100 -0.145 0.000 1.036 68 T CB 1.676 70.455 68.868 -0.149 0.000 1.209 68 T HN 0.672 8.912 8.240 0.000 0.000 0.484 69 E N 2.198 122.409 120.200 0.017 0.000 2.413 69 E HA 0.464 4.801 4.350 -0.021 0.000 0.263 69 E C -0.634 176.050 176.600 0.140 0.000 1.015 69 E CA 0.034 56.485 56.400 0.086 0.000 0.916 69 E CB 0.431 30.168 29.700 0.062 0.000 0.947 69 E HN 0.440 8.800 8.360 0.000 0.000 0.440 70 F N -1.342 118.510 119.950 -0.163 0.000 2.693 70 F HA 0.467 4.982 4.527 -0.020 0.000 0.309 70 F C -1.324 174.367 175.800 -0.183 0.000 1.129 70 F CA -1.163 56.698 58.000 -0.232 0.000 0.948 70 F CB 1.288 39.938 39.000 -0.585 0.000 1.315 70 F HN 0.096 8.396 8.300 0.000 0.000 0.447 71 T N 4.276 118.640 114.554 -0.316 0.000 2.892 71 T HA 0.478 4.816 4.350 -0.021 0.000 0.311 71 T C -2.886 171.595 174.700 -0.365 0.000 1.033 71 T CA -1.152 60.710 62.100 -0.398 0.000 0.991 71 T CB 1.308 70.098 68.868 -0.131 0.000 0.981 71 T HN 0.424 8.664 8.240 0.000 0.000 0.457 72 P HA 0.367 4.787 4.420 0.000 0.000 0.271 72 P C -0.226 177.110 177.300 0.059 0.000 1.218 72 P CA -0.153 62.867 63.100 -0.133 0.000 0.780 72 P CB 0.712 32.372 31.700 -0.067 0.000 0.901 73 T N -2.454 112.223 114.554 0.206 0.000 2.792 73 T HA 0.293 4.631 4.350 -0.021 0.000 0.303 73 T C 0.174 174.975 174.700 0.169 0.000 1.310 73 T CA -0.725 61.460 62.100 0.142 0.000 1.007 73 T CB 1.255 70.187 68.868 0.106 0.000 1.335 73 T HN 0.185 8.425 8.240 0.000 0.000 0.504 74 E N 1.140 121.406 120.200 0.110 0.000 2.359 74 E HA 0.134 4.471 4.350 -0.021 0.000 0.187 74 E C 1.073 177.721 176.600 0.079 0.000 1.081 74 E CA 0.356 56.813 56.400 0.096 0.000 0.929 74 E CB -0.071 29.667 29.700 0.063 0.000 1.086 74 E HN 0.847 9.207 8.360 0.000 0.000 0.462 75 T N -3.316 111.290 114.554 0.086 0.000 3.091 75 T HA 0.172 4.509 4.350 -0.021 0.000 0.277 75 T C 0.171 174.908 174.700 0.062 0.000 0.996 75 T CA -0.495 61.642 62.100 0.062 0.000 0.897 75 T CB 0.644 69.538 68.868 0.044 0.000 1.109 75 T HN -0.194 8.046 8.240 0.000 0.000 0.534 76 D N 2.548 123.011 120.400 0.105 0.000 2.619 76 D HA 0.452 5.079 4.640 -0.021 0.000 0.241 76 D C -0.280 176.061 176.300 0.068 0.000 1.087 76 D CA -0.174 53.848 54.000 0.036 0.000 0.851 76 D CB 2.379 43.206 40.800 0.045 0.000 1.474 76 D HN 0.393 8.763 8.370 0.000 0.000 0.478 77 T N -1.198 113.322 114.554 -0.056 0.000 2.945 77 T HA 0.705 5.043 4.350 -0.021 0.000 0.286 77 T C -0.751 173.811 174.700 -0.231 0.000 1.025 77 T CA -0.503 61.657 62.100 0.100 0.000 1.039 77 T CB 1.102 70.115 68.868 0.241 0.000 1.068 77 T HN 0.253 8.493 8.240 0.000 0.000 0.497 78 Y N -0.390 120.135 120.300 0.376 0.000 2.524 78 Y HA 0.739 5.276 4.550 -0.022 0.000 0.347 78 Y C 0.175 176.073 175.900 -0.003 0.000 1.005 78 Y CA -0.921 57.273 58.100 0.156 0.000 1.025 78 Y CB 2.472 40.972 38.460 0.067 0.000 1.275 78 Y HN 1.217 9.497 8.280 0.000 0.000 0.460 79 A N 0.525 123.295 122.820 -0.084 0.000 2.599 79 A HA 0.730 5.037 4.320 -0.021 0.000 0.290 79 A C -1.951 175.517 177.584 -0.194 0.000 1.101 79 A CA -0.753 51.079 52.037 -0.341 0.000 0.674 79 A CB 1.311 19.699 19.000 -1.020 0.000 1.277 79 A HN 0.839 8.989 8.150 0.000 0.000 0.419 80 c N 0.633 119.128 118.600 -0.175 0.000 2.396 80 c HA 0.850 5.407 4.570 -0.021 0.000 0.321 80 c C -0.183 173.846 174.090 -0.101 0.000 1.233 80 c CA -0.410 55.853 56.329 -0.110 0.000 1.440 80 c CB 0.458 42.929 42.510 -0.066 0.000 2.110 80 c HN 0.941 9.171 8.230 0.000 0.000 0.473 81 R N 4.422 124.868 120.500 -0.089 0.000 2.562 81 R HA 0.849 5.176 4.340 -0.021 0.000 0.298 81 R C -1.814 174.445 176.300 -0.068 0.000 0.961 81 R CA -0.374 55.685 56.100 -0.068 0.000 0.881 81 R CB 1.654 31.918 30.300 -0.060 0.000 1.159 81 R HN 0.603 8.873 8.270 0.000 0.000 0.450 82 V N 4.470 124.347 119.914 -0.062 0.000 2.638 82 V HA 0.394 4.501 4.120 -0.021 0.000 0.306 82 V C -0.725 175.332 176.094 -0.061 0.000 1.052 82 V CA -0.905 61.342 62.300 -0.089 0.000 0.885 82 V CB 2.010 33.762 31.823 -0.118 0.000 0.999 82 V HN 0.743 8.933 8.190 0.000 0.000 0.424 83 K N 4.339 124.698 120.400 -0.069 0.000 2.235 83 K HA 0.618 4.925 4.320 -0.021 0.000 0.266 83 K C -0.940 175.651 176.600 -0.014 0.000 0.980 83 K CA -0.671 55.595 56.287 -0.035 0.000 0.849 83 K CB 1.681 34.157 32.500 -0.040 0.000 1.098 83 K HN 0.809 9.059 8.250 0.000 0.000 0.445 84 H N 0.441 119.456 119.070 -0.092 0.000 3.046 84 H HA 0.205 4.748 4.556 -0.022 0.000 0.361 84 H C -0.181 175.134 175.328 -0.021 0.000 1.235 84 H CA -0.178 55.816 56.048 -0.090 0.000 1.146 84 H CB 2.224 31.904 29.762 -0.136 0.000 1.859 84 H HN 0.630 8.910 8.280 0.000 0.000 0.548 85 A N 2.060 124.547 122.820 -0.556 0.000 2.070 85 A HA -0.147 4.161 4.320 -0.021 0.000 0.220 85 A C 2.088 179.616 177.584 -0.093 0.000 1.159 85 A CA 1.768 53.648 52.037 -0.261 0.000 0.656 85 A CB -0.632 18.215 19.000 -0.255 0.000 0.800 85 A HN 0.672 8.822 8.150 0.000 0.000 0.453 86 S N -1.083 114.637 115.700 0.032 0.000 2.474 86 S HA 0.130 4.587 4.470 -0.021 0.000 0.235 86 S C 0.690 175.365 174.600 0.124 0.000 0.997 86 S CA 0.503 58.808 58.200 0.175 0.000 0.949 86 S CB -0.383 63.035 63.200 0.363 0.000 0.766 86 S HN 0.482 8.792 8.310 0.000 0.000 0.517 87 M N 0.404 120.065 119.600 0.102 0.000 2.393 87 M HA 0.589 5.056 4.480 -0.021 0.000 0.316 87 M C 0.892 177.214 176.300 0.037 0.000 1.087 87 M CA -0.371 54.969 55.300 0.067 0.000 0.937 87 M CB 2.114 34.757 32.600 0.071 0.000 1.668 87 M HN 0.094 8.384 8.290 0.000 0.000 0.438 88 A N 1.569 124.407 122.820 0.030 0.000 2.015 88 A HA 0.032 4.339 4.320 -0.021 0.000 0.219 88 A C 0.583 178.177 177.584 0.016 0.000 1.163 88 A CA 1.258 53.306 52.037 0.018 0.000 0.646 88 A CB 0.051 19.061 19.000 0.017 0.000 0.806 88 A HN 0.770 8.920 8.150 0.000 0.000 0.448 89 E N -0.639 119.573 120.200 0.021 0.000 2.312 89 E HA 0.447 4.784 4.350 -0.021 0.000 0.267 89 E C -2.932 173.680 176.600 0.019 0.000 0.894 89 E CA -2.443 53.967 56.400 0.018 0.000 0.773 89 E CB 0.674 30.387 29.700 0.021 0.000 1.241 89 E HN -0.021 8.339 8.360 0.000 0.000 0.432 90 P HA 0.038 4.458 4.420 0.000 0.000 0.267 90 P C -0.514 176.796 177.300 0.016 0.000 1.200 90 P CA 0.128 63.233 63.100 0.008 0.000 0.772 90 P CB 0.585 32.286 31.700 0.001 0.000 0.855 91 K N 1.475 121.881 120.400 0.010 0.000 2.274 91 K HA 0.452 4.759 4.320 -0.021 0.000 0.262 91 K C -1.055 175.552 176.600 0.011 0.000 0.961 91 K CA -0.352 55.946 56.287 0.019 0.000 0.833 91 K CB 0.750 33.260 32.500 0.017 0.000 1.102 91 K HN 0.342 8.592 8.250 0.000 0.000 0.436 92 T N 2.858 117.433 114.554 0.034 0.000 2.792 92 T HA 0.339 4.676 4.350 -0.021 0.000 0.280 92 T C -1.030 173.704 174.700 0.057 0.000 0.990 92 T CA -0.603 61.508 62.100 0.018 0.000 0.960 92 T CB 1.492 70.386 68.868 0.043 0.000 0.939 92 T HN 0.285 8.525 8.240 0.000 0.000 0.439 93 V N 3.996 123.917 119.914 0.011 0.000 2.409 93 V HA 0.390 4.497 4.120 -0.021 0.000 0.291 93 V C -0.977 175.126 176.094 0.016 0.000 1.020 93 V CA -0.962 61.382 62.300 0.074 0.000 0.848 93 V CB 0.977 32.847 31.823 0.079 0.000 0.990 93 V HN 0.794 8.984 8.190 0.000 0.000 0.430 94 Y N 2.658 123.024 120.300 0.109 0.000 2.309 94 Y HA 0.274 4.812 4.550 -0.020 0.000 0.327 94 Y C 0.181 176.214 175.900 0.222 0.000 1.172 94 Y CA -0.066 58.127 58.100 0.155 0.000 1.280 94 Y CB 0.832 39.358 38.460 0.110 0.000 1.234 94 Y HN 0.763 9.043 8.280 0.000 0.000 0.512 95 W N 5.469 126.865 121.300 0.161 0.000 2.223 95 W HA 0.052 4.700 4.660 -0.021 0.000 0.334 95 W C 0.817 177.455 176.519 0.197 0.000 1.334 95 W CA -0.935 56.501 57.345 0.152 0.000 1.246 95 W CB 0.480 30.033 29.460 0.154 0.000 1.184 95 W HN 0.658 8.838 8.180 0.000 0.000 0.563 96 D N 4.230 124.465 120.400 -0.274 0.000 2.328 96 D HA -0.066 4.561 4.640 -0.021 0.000 0.226 96 D C 0.858 176.784 176.300 -0.623 0.000 1.066 96 D CA 0.217 54.032 54.000 -0.309 0.000 0.861 96 D CB -0.117 40.605 40.800 -0.131 0.000 0.912 96 D HN 0.702 9.072 8.370 0.000 0.000 0.521 97 R N -1.295 118.278 120.500 -1.544 0.000 3.840 97 R HA -0.153 4.175 4.340 -0.021 0.000 0.464 97 R C -0.111 175.649 176.300 -0.900 0.000 0.986 97 R CA 1.475 56.517 56.100 -1.763 0.000 1.305 97 R CB -1.872 28.004 30.300 -0.707 0.000 1.950 97 R HN 0.232 8.502 8.270 0.000 0.000 0.526 98 D N -0.353 119.723 120.400 -0.540 0.000 2.602 98 D HA 0.218 4.846 4.640 -0.021 0.000 0.284 98 D C 1.049 177.424 176.300 0.124 0.000 1.065 98 D CA 0.367 54.305 54.000 -0.104 0.000 0.923 98 D CB 0.073 40.824 40.800 -0.081 0.000 1.373 98 D HN 0.053 8.423 8.370 0.000 0.000 0.492 99 M N 0.000 119.707 119.600 0.179 0.000 2.572 99 M HA 0.000 4.467 4.480 -0.021 0.000 0.227 99 M CA 0.000 55.501 55.300 0.335 0.000 0.988 99 M CB 0.000 32.809 32.600 0.347 0.000 1.302 99 M HN 0.000 8.290 8.290 0.000 0.000 0.411