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 1msg_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASVATELRCQ CLQTLQGIHP KNIQSVNVKS PGPHCAQTEV IATLKNGRKA DATA SEQUENCE CLNPASPIVK KIIEKMLNSD KS 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 A HA 0.000 4.315 4.320 -0.009 0.000 0.000 1 A C 0.000 177.577 177.584 -0.011 0.000 0.000 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.000 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.000 2 S N 2.827 118.521 115.700 -0.011 0.000 2.646 2 S HA 0.166 4.629 4.470 -0.010 0.000 0.276 2 S C -0.277 174.314 174.600 -0.016 0.000 1.222 2 S CA -0.628 57.565 58.200 -0.011 0.000 1.014 2 S CB 0.875 64.070 63.200 -0.008 0.000 0.991 2 S HN -0.157 8.147 8.310 -0.010 0.000 0.533 3 V N 3.033 122.937 119.914 -0.016 0.000 2.326 3 V HA -0.024 4.079 4.120 -0.028 0.000 0.249 3 V C -0.363 175.720 176.094 -0.019 0.000 1.114 3 V CA 0.494 62.781 62.300 -0.022 0.000 1.028 3 V CB -1.044 30.767 31.823 -0.019 0.000 1.170 3 V HN 0.267 8.449 8.190 -0.013 0.000 0.494 4 A N 8.871 131.678 122.820 -0.022 0.000 2.282 4 A HA 0.516 4.830 4.320 -0.010 0.000 0.324 4 A C -0.417 177.155 177.584 -0.020 0.000 1.119 4 A CA -0.607 51.421 52.037 -0.016 0.000 0.880 4 A CB 1.247 20.240 19.000 -0.011 0.000 1.294 4 A HN 0.040 8.174 8.150 -0.027 0.000 0.493 5 T N -2.211 112.339 114.554 -0.006 0.000 3.389 5 T HA -0.009 4.336 4.350 -0.007 0.000 0.238 5 T C -1.694 173.018 174.700 0.019 0.000 1.178 5 T CA -0.520 61.584 62.100 0.005 0.000 1.117 5 T CB -1.297 67.583 68.868 0.020 0.000 1.177 5 T HN 0.123 8.362 8.240 -0.001 0.000 0.653 6 E N -0.363 119.838 120.200 0.001 0.000 2.639 6 E HA 0.207 4.594 4.350 0.062 0.000 0.378 6 E C -1.837 174.762 176.600 -0.002 0.000 1.002 6 E CA 0.137 56.550 56.400 0.023 0.000 0.747 6 E CB 0.610 30.322 29.700 0.021 0.000 1.571 6 E HN -0.645 7.631 8.360 -0.025 0.069 0.382 7 L N 0.449 121.663 121.223 -0.016 0.000 2.519 7 L HA 0.299 4.618 4.340 -0.035 0.000 0.194 7 L C 0.969 177.857 176.870 0.031 0.000 1.072 7 L CA 0.162 54.976 54.840 -0.042 0.000 0.845 7 L CB -0.584 41.377 42.059 -0.163 0.000 1.138 7 L HN 0.175 8.416 8.230 0.018 0.000 0.487 8 R N -0.766 119.806 120.500 0.121 0.000 2.112 8 R HA -0.324 4.093 4.340 0.128 0.000 0.242 8 R C 0.779 177.121 176.300 0.070 0.000 1.137 8 R CA 1.925 58.108 56.100 0.139 0.000 0.944 8 R CB -0.309 30.104 30.300 0.188 0.000 0.857 8 R HN -0.085 8.290 8.270 0.176 0.000 0.435 9 C N -4.315 115.022 119.300 0.062 0.000 2.775 9 C HA -0.108 4.371 4.460 0.031 0.000 0.391 9 C C -0.038 174.967 174.990 0.025 0.000 1.295 9 C CA 0.231 59.271 59.018 0.036 0.000 2.119 9 C CB -0.127 27.632 27.740 0.032 0.000 2.705 9 C HN 0.023 8.301 8.230 0.081 0.000 0.710 10 Q N -0.765 119.046 119.800 0.018 0.000 2.317 10 Q HA 0.096 4.444 4.340 0.013 0.000 0.220 10 Q C 0.418 176.424 176.000 0.010 0.000 0.873 10 Q CA -0.104 55.707 55.803 0.013 0.000 0.936 10 Q CB 1.200 29.945 28.738 0.011 0.000 1.105 10 Q HN 0.344 8.625 8.270 0.017 0.000 0.520 11 C N -1.249 118.057 119.300 0.011 0.000 2.012 11 C HA -0.212 4.253 4.460 0.008 0.000 0.398 11 C C 1.089 176.084 174.990 0.007 0.000 1.533 11 C CA -0.090 58.934 59.018 0.009 0.000 1.483 11 C CB -0.946 26.800 27.740 0.010 0.000 2.626 11 C HN 0.144 8.382 8.230 0.013 0.000 0.572 12 L N 3.096 124.323 121.223 0.007 0.000 1.982 12 L HA -0.108 4.235 4.340 0.005 0.000 0.206 12 L C 1.124 177.997 176.870 0.005 0.000 1.078 12 L CA 1.743 56.586 54.840 0.006 0.000 0.749 12 L CB 0.482 42.545 42.059 0.007 0.000 0.894 12 L HN 0.175 8.409 8.230 0.007 0.000 0.436 13 Q N -6.109 113.695 119.800 0.006 0.000 2.392 13 Q HA 0.138 4.481 4.340 0.005 0.000 0.246 13 Q C -1.761 174.243 176.000 0.006 0.000 0.705 13 Q CA -0.532 55.275 55.803 0.005 0.000 1.040 13 Q CB 1.870 30.611 28.738 0.005 0.000 1.404 13 Q HN -0.070 8.204 8.270 0.007 0.000 0.359 14 T N -5.576 108.982 114.554 0.007 0.000 1.396 14 T HA -0.485 4.050 4.350 0.007 -0.180 0.668 14 T C 0.086 174.790 174.700 0.008 0.000 0.967 14 T CA 1.141 63.246 62.100 0.007 0.000 3.555 14 T CB -0.926 67.946 68.868 0.007 0.000 1.989 14 T HN -0.250 7.995 8.240 0.007 0.000 0.356 15 L N 5.027 126.256 121.223 0.009 0.000 2.466 15 L HA -0.026 4.321 4.340 0.011 0.000 0.257 15 L C 0.242 177.119 176.870 0.011 0.000 1.189 15 L CA 0.320 55.166 54.840 0.011 0.000 0.813 15 L CB 0.960 43.028 42.059 0.015 0.000 1.118 15 L HN 0.820 8.953 8.230 0.010 0.103 0.471 16 Q N 0.443 120.251 119.800 0.012 0.000 2.963 16 Q HA -0.003 4.343 4.340 0.010 0.000 0.262 16 Q C -0.359 175.649 176.000 0.015 0.000 1.318 16 Q CA -0.648 55.162 55.803 0.012 0.000 1.089 16 Q CB -0.479 28.265 28.738 0.010 0.000 1.424 16 Q HN 0.350 8.628 8.270 0.013 0.000 0.560 17 G N 3.304 112.113 108.800 0.015 0.000 2.460 17 G HA2 -0.286 3.682 3.960 0.013 0.000 0.259 17 G HA3 -0.286 3.684 3.960 0.016 0.000 0.259 17 G C -0.558 174.359 174.900 0.030 0.000 0.959 17 G CA 0.398 45.509 45.100 0.017 0.000 1.330 17 G HN -0.291 7.959 8.290 0.012 0.047 0.451 18 I N 0.984 121.575 120.570 0.035 0.000 3.468 18 I HA -0.066 4.144 4.170 0.066 0.000 0.276 18 I C -1.603 174.573 176.117 0.098 0.000 1.182 18 I CA -2.393 58.946 61.300 0.066 0.000 0.881 18 I CB 1.092 39.130 38.000 0.064 0.000 1.609 18 I HN -0.585 7.640 8.210 0.026 0.000 0.780 19 H N 0.967 120.038 119.070 0.001 0.000 2.467 19 H HA 0.356 4.912 4.556 0.001 0.000 0.331 19 H C -1.134 174.194 175.328 0.001 0.000 1.120 19 H CA -1.935 54.113 56.048 0.001 0.000 1.270 19 H CB 0.374 30.137 29.762 0.001 0.000 1.466 19 H HN 0.067 8.497 8.280 0.250 0.000 0.504 20 P HA -0.022 4.231 4.420 -0.277 0.000 0.302 20 P C 0.398 177.262 177.300 -0.727 0.000 1.393 20 P CA 0.021 62.837 63.100 -0.473 0.000 0.818 20 P CB 0.977 32.524 31.700 -0.255 0.000 1.974 21 K N -3.343 116.812 120.400 -0.409 0.000 6.796 21 K HA -0.398 3.857 4.320 -0.109 0.000 0.469 21 K C 0.409 176.954 176.600 -0.092 0.000 0.368 21 K CA 2.494 58.661 56.287 -0.199 0.000 1.945 21 K CB -1.364 31.080 32.500 -0.094 0.000 0.693 21 K HN 0.498 8.579 8.250 -0.281 0.000 0.773 22 N N -3.254 115.389 118.700 -0.095 0.000 2.420 22 N HA -0.018 4.714 4.740 -0.013 0.000 0.185 22 N C -0.187 175.295 175.510 -0.047 0.000 1.033 22 N CA 0.836 53.867 53.050 -0.030 0.000 0.879 22 N CB 1.282 39.775 38.487 0.011 0.000 1.071 22 N HN 0.089 8.249 8.380 -0.176 0.114 0.437 23 I N 0.814 121.343 120.570 -0.069 0.000 3.022 23 I HA -0.395 3.891 4.170 -0.034 -0.136 0.290 23 I C -0.390 175.696 176.117 -0.053 0.000 1.212 23 I CA 1.739 63.006 61.300 -0.056 0.000 1.377 23 I CB -1.182 36.774 38.000 -0.073 0.000 1.417 23 I HN -0.373 7.780 8.210 -0.095 0.000 0.540 24 Q N 6.830 126.610 119.800 -0.033 0.000 2.378 24 Q HA -0.029 4.291 4.340 -0.033 0.000 0.229 24 Q C 0.074 176.061 176.000 -0.022 0.000 0.882 24 Q CA 0.232 56.018 55.803 -0.028 0.000 0.936 24 Q CB 2.264 30.991 28.738 -0.019 0.000 1.092 24 Q HN 0.209 8.464 8.270 -0.025 0.000 0.535 25 S N -6.203 109.485 115.700 -0.019 0.000 2.727 25 S HA 0.185 4.646 4.470 -0.015 0.000 0.278 25 S C -2.569 172.024 174.600 -0.012 0.000 1.186 25 S CA -0.699 57.493 58.200 -0.014 0.000 0.836 25 S CB 2.706 65.900 63.200 -0.010 0.000 1.186 25 S HN -0.499 7.799 8.310 -0.019 0.000 0.499 26 V N -0.562 119.346 119.914 -0.009 0.000 3.204 26 V HA 0.480 4.792 4.120 -0.006 -0.195 0.298 26 V C -2.145 173.947 176.094 -0.004 0.000 1.328 26 V CA -1.649 60.647 62.300 -0.007 0.000 1.035 26 V CB 4.024 35.843 31.823 -0.007 0.000 1.095 26 V HN 0.110 8.295 8.190 -0.009 0.000 0.442 27 N N 5.074 123.772 118.700 -0.002 0.000 2.238 27 N HA 0.343 5.082 4.740 -0.002 0.000 0.302 27 N C -2.355 173.155 175.510 -0.000 0.000 1.072 27 N CA -1.102 51.947 53.050 -0.001 0.000 0.792 27 N CB 2.856 41.343 38.487 -0.000 0.000 1.425 27 N HN 0.690 8.930 8.380 -0.002 0.139 0.478 28 V N 1.675 121.588 119.914 -0.000 0.000 2.525 28 V HA 0.414 4.692 4.120 0.001 -0.157 0.299 28 V C -1.482 174.612 176.094 0.000 0.000 1.034 28 V CA -2.502 59.799 62.300 0.000 0.000 0.863 28 V CB 1.776 33.599 31.823 -0.000 0.000 0.999 28 V HN 0.161 8.351 8.190 -0.001 0.000 0.423 29 K N 7.547 127.948 120.400 0.001 0.000 2.385 29 K HA 0.391 4.711 4.320 -0.000 0.000 0.248 29 K C -1.924 174.677 176.600 0.001 0.000 0.955 29 K CA -1.979 54.309 56.287 0.001 0.000 0.816 29 K CB 3.663 36.164 32.500 0.001 0.000 1.250 29 K HN -0.252 7.876 8.250 0.003 0.125 0.434 30 S N 1.511 117.211 115.700 -0.001 0.000 2.645 30 S HA 0.216 4.686 4.470 0.001 0.000 0.266 30 S C -0.801 173.799 174.600 -0.001 0.000 1.258 30 S CA -2.944 55.256 58.200 -0.001 0.000 0.990 30 S CB 0.556 63.754 63.200 -0.003 0.000 0.967 30 S HN 0.146 8.455 8.310 -0.002 0.000 0.556 31 P HA 0.177 4.760 4.420 0.005 -0.160 0.293 31 P C -1.084 176.210 177.300 -0.009 0.000 1.298 31 P CA -0.447 62.653 63.100 0.001 0.000 0.757 31 P CB 0.805 32.508 31.700 0.004 0.000 1.262 32 G N -2.452 106.339 108.800 -0.015 0.000 3.594 32 G HA2 0.006 3.951 3.960 -0.025 0.000 0.107 32 G HA3 0.006 3.944 3.960 -0.037 0.000 0.107 32 G C -2.183 172.684 174.900 -0.055 0.000 1.307 32 G CA 0.450 45.530 45.100 -0.032 0.000 1.089 32 G HN 0.289 8.574 8.290 -0.008 0.000 0.364 33 P HA 0.284 4.590 4.420 -0.191 0.000 0.323 33 P C 0.821 178.035 177.300 -0.143 0.000 1.319 33 P CA -0.921 62.051 63.100 -0.213 0.000 0.741 33 P CB 0.223 31.700 31.700 -0.373 0.000 1.545 34 H N -3.212 115.858 119.070 0.000 0.000 2.489 34 H HA -0.280 4.276 4.556 0.000 0.000 0.295 34 H C 0.432 175.760 175.328 0.000 0.000 1.082 34 H CA 2.146 58.194 56.048 0.000 0.000 1.295 34 H CB -1.036 28.726 29.762 0.000 0.000 1.380 34 H HN 0.089 7.799 8.280 -0.950 0.000 0.548 35 C N -5.048 114.436 119.300 0.307 0.000 2.429 35 C HA -0.095 4.602 4.460 0.156 -0.144 0.277 35 C C 0.502 175.542 174.990 0.083 0.000 1.262 35 C CA -0.419 58.702 59.018 0.172 0.000 1.733 35 C CB -0.434 27.387 27.740 0.135 0.000 2.010 35 C HN -0.279 8.066 8.230 0.255 0.037 0.483 36 A N 0.933 123.785 122.820 0.053 0.000 2.624 36 A HA -0.358 4.055 4.320 0.013 -0.085 0.302 36 A C -1.504 176.095 177.584 0.024 0.000 1.504 36 A CA 1.079 53.133 52.037 0.028 0.000 0.804 36 A CB -1.924 17.095 19.000 0.032 0.000 1.020 36 A HN -0.093 7.977 8.150 0.042 0.105 0.444 37 Q N -2.488 117.327 119.800 0.025 0.000 2.495 37 Q HA 0.250 4.599 4.340 0.015 0.000 0.287 37 Q C -0.742 175.266 176.000 0.014 0.000 1.078 37 Q CA -1.939 53.876 55.803 0.019 0.000 0.793 37 Q CB 2.495 31.247 28.738 0.022 0.000 1.459 37 Q HN -0.452 7.815 8.270 0.028 0.020 0.422 38 T N 1.494 116.055 114.554 0.011 0.000 2.887 38 T HA 0.004 4.439 4.350 0.006 -0.081 0.371 38 T C 0.251 174.956 174.700 0.009 0.000 1.126 38 T CA 0.768 62.873 62.100 0.008 0.000 1.043 38 T CB 0.622 69.493 68.868 0.006 0.000 1.362 38 T HN 0.158 8.404 8.240 0.010 0.000 0.525 39 E N -0.060 120.145 120.200 0.007 0.000 2.321 39 E HA 0.188 4.544 4.350 0.009 0.000 0.281 39 E C -1.828 174.775 176.600 0.005 0.000 0.910 39 E CA -0.629 55.775 56.400 0.007 0.000 0.770 39 E CB 3.546 33.250 29.700 0.007 0.000 1.225 39 E HN -0.089 8.274 8.360 0.005 0.000 0.417 40 V N 1.073 120.990 119.914 0.005 0.000 2.811 40 V HA 0.460 4.751 4.120 0.002 -0.170 0.266 40 V C -2.201 173.895 176.094 0.003 0.000 0.872 40 V CA -1.051 61.251 62.300 0.003 0.000 0.992 40 V CB -0.083 31.742 31.823 0.004 0.000 1.016 40 V HN 0.152 8.346 8.190 0.006 0.000 0.496 41 I N 4.724 125.296 120.570 0.003 0.000 2.304 41 I HA 0.663 5.025 4.170 0.004 -0.190 0.291 41 I C -1.165 174.952 176.117 -0.000 0.000 1.018 41 I CA -1.667 59.635 61.300 0.003 0.000 1.260 41 I CB 1.946 39.949 38.000 0.004 0.000 1.390 41 I HN 0.585 8.797 8.210 0.003 0.000 0.475 42 A N 10.255 133.074 122.820 -0.001 0.000 2.310 42 A HA 0.445 4.880 4.320 -0.007 -0.119 0.300 42 A C -0.480 177.101 177.584 -0.005 0.000 1.269 42 A CA -1.224 50.810 52.037 -0.005 0.000 0.909 42 A CB 1.205 20.201 19.000 -0.007 0.000 1.144 42 A HN 1.177 9.213 8.150 0.001 0.115 0.540 43 T N 8.569 123.119 114.554 -0.006 0.000 2.834 43 T HA -0.039 4.516 4.350 -0.002 -0.206 0.298 43 T C -0.347 174.349 174.700 -0.007 0.000 0.966 43 T CA 0.777 62.875 62.100 -0.005 0.000 1.141 43 T CB -0.148 68.717 68.868 -0.004 0.000 0.905 43 T HN 0.291 8.421 8.240 -0.007 0.107 0.535 44 L N 5.771 126.992 121.223 -0.004 0.000 2.464 44 L HA -0.001 4.334 4.340 -0.009 0.000 0.264 44 L C 1.387 178.254 176.870 -0.005 0.000 1.199 44 L CA 0.099 54.937 54.840 -0.004 0.000 0.818 44 L CB 0.956 43.017 42.059 0.003 0.000 1.102 44 L HN 0.715 8.778 8.230 -0.001 0.167 0.473 45 K N 3.168 123.564 120.400 -0.007 0.000 2.063 45 K HA -0.289 4.218 4.320 -0.009 -0.192 0.208 45 K C 1.085 177.685 176.600 -0.000 0.000 1.048 45 K CA 2.902 59.186 56.287 -0.005 0.000 0.928 45 K CB -0.401 32.096 32.500 -0.005 0.000 0.713 45 K HN 0.431 8.566 8.250 -0.008 0.110 0.442 46 N N -5.048 113.654 118.700 0.003 0.000 2.571 46 N HA -0.123 4.619 4.740 0.004 0.000 0.189 46 N C -0.615 174.897 175.510 0.003 0.000 1.154 46 N CA 0.196 53.249 53.050 0.005 0.000 0.907 46 N CB -0.291 38.201 38.487 0.007 0.000 0.977 46 N HN -0.267 8.107 8.380 0.005 0.009 0.449 47 G N -2.149 106.652 108.800 0.001 0.000 2.203 47 G HA2 -0.431 3.552 3.960 -0.000 0.000 0.231 47 G HA3 -0.431 3.530 3.960 0.001 0.000 0.231 47 G C -1.175 173.726 174.900 0.002 0.000 1.058 47 G CA -0.085 45.015 45.100 0.001 0.000 0.781 47 G HN 0.221 8.282 8.290 0.000 0.230 0.496 48 R N -1.440 119.061 120.500 0.003 0.000 2.893 48 R HA 0.321 4.663 4.340 0.004 0.000 0.223 48 R C -1.509 174.793 176.300 0.003 0.000 1.433 48 R CA -1.356 54.746 56.100 0.004 0.000 1.063 48 R CB 2.497 32.800 30.300 0.006 0.000 1.758 48 R HN -0.610 7.557 8.270 0.002 0.104 0.524 49 K N -3.524 116.879 120.400 0.004 0.000 2.551 49 K HA 0.690 5.233 4.320 0.002 -0.222 0.269 49 K C -1.569 175.034 176.600 0.006 0.000 0.949 49 K CA -1.215 55.074 56.287 0.004 0.000 0.849 49 K CB 3.052 35.554 32.500 0.004 0.000 1.411 49 K HN 0.148 8.401 8.250 0.006 0.000 0.432 50 A N -1.258 121.565 122.820 0.005 0.000 2.556 50 A HA 0.362 4.687 4.320 0.008 0.000 0.294 50 A C -2.882 174.706 177.584 0.006 0.000 1.091 50 A CA -1.693 50.348 52.037 0.007 0.000 0.704 50 A CB 3.466 22.471 19.000 0.009 0.000 1.300 50 A HN 0.148 8.269 8.150 0.003 0.031 0.406 51 C N 0.849 120.153 119.300 0.007 0.000 2.454 51 C HA 1.178 5.947 4.460 0.005 -0.307 0.336 51 C C -0.855 174.139 174.990 0.007 0.000 1.189 51 C CA -1.879 57.143 59.018 0.006 0.000 1.877 51 C CB 2.314 30.059 27.740 0.007 0.000 2.348 51 C HN 0.371 8.606 8.230 0.008 0.000 0.508 52 L N -1.171 120.055 121.223 0.006 0.000 2.303 52 L HA 0.680 5.153 4.340 0.008 -0.128 0.256 52 L C -1.455 175.418 176.870 0.006 0.000 1.034 52 L CA -2.717 52.127 54.840 0.007 0.000 0.832 52 L CB 1.784 43.846 42.059 0.006 0.000 1.403 52 L HN -0.043 8.190 8.230 0.005 0.000 0.419 53 N N 0.631 119.334 118.700 0.006 0.000 2.521 53 N HA 0.370 5.113 4.740 0.005 0.000 0.236 53 N C -0.340 175.173 175.510 0.005 0.000 1.067 53 N CA -1.631 51.422 53.050 0.005 0.000 0.939 53 N CB 0.712 39.202 38.487 0.006 0.000 1.201 53 N HN -0.223 8.161 8.380 0.007 0.000 0.511 54 P HA -0.134 4.288 4.420 0.003 0.000 0.220 54 P C -0.232 177.070 177.300 0.003 0.000 1.148 54 P CA 1.637 64.739 63.100 0.003 0.000 0.803 54 P CB 0.232 31.934 31.700 0.003 0.000 0.782 55 A N -3.532 119.290 122.820 0.004 0.000 1.972 55 A HA -0.106 4.216 4.320 0.003 0.000 0.219 55 A C 0.666 178.252 177.584 0.004 0.000 1.169 55 A CA 0.709 52.748 52.037 0.003 0.000 0.635 55 A CB -0.755 18.248 19.000 0.004 0.000 0.810 55 A HN -0.087 8.039 8.150 0.004 0.026 0.446 56 S N -1.138 114.565 115.700 0.004 0.000 2.568 56 S HA 0.125 4.598 4.470 0.004 0.000 0.282 56 S C -0.195 174.407 174.600 0.004 0.000 1.338 56 S CA -1.528 56.675 58.200 0.004 0.000 1.045 56 S CB 0.535 63.738 63.200 0.005 0.000 0.873 56 S HN -0.527 7.629 8.310 0.004 0.157 0.516 57 P HA 0.019 4.441 4.420 0.003 0.000 0.213 57 P C 1.094 178.396 177.300 0.004 0.000 1.169 57 P CA 2.167 65.269 63.100 0.004 0.000 0.885 57 P CB 0.295 31.997 31.700 0.004 0.000 0.779 58 I N -1.258 119.315 120.570 0.006 0.000 2.194 58 I HA -0.431 3.743 4.170 0.007 0.000 0.246 58 I C 1.934 178.055 176.117 0.007 0.000 1.093 58 I CA 3.043 64.347 61.300 0.007 0.000 1.355 58 I CB -0.337 37.668 38.000 0.009 0.000 1.046 58 I HN 0.037 8.251 8.210 0.006 0.000 0.413 59 V N -0.831 119.087 119.914 0.006 0.000 2.358 59 V HA -0.503 3.621 4.120 0.006 0.000 0.246 59 V C 1.570 177.666 176.094 0.003 0.000 1.047 59 V CA 3.847 66.150 62.300 0.005 0.000 1.035 59 V CB -0.575 31.251 31.823 0.006 0.000 0.658 59 V HN -0.180 8.012 8.190 0.006 0.002 0.452 60 K N -1.611 118.791 120.400 0.003 0.000 2.281 60 K HA -0.378 3.943 4.320 0.001 0.000 0.203 60 K C 1.911 178.511 176.600 0.001 0.000 1.046 60 K CA 3.143 59.431 56.287 0.002 0.000 0.938 60 K CB -0.402 32.099 32.500 0.002 0.000 0.737 60 K HN -0.290 7.774 8.250 0.004 0.189 0.458 61 K N -0.322 120.079 120.400 0.002 0.000 2.007 61 K HA -0.226 4.095 4.320 0.000 0.000 0.206 61 K C 1.965 178.564 176.600 -0.001 0.000 1.047 61 K CA 3.234 59.522 56.287 0.001 0.000 0.937 61 K CB -0.221 32.281 32.500 0.003 0.000 0.718 61 K HN -0.666 7.391 8.250 0.003 0.194 0.438 62 I N -0.039 120.531 120.570 -0.001 0.000 2.229 62 I HA -0.442 3.724 4.170 -0.007 0.000 0.250 62 I C 2.090 178.203 176.117 -0.007 0.000 1.096 62 I CA 3.686 64.983 61.300 -0.005 0.000 1.358 62 I CB -0.327 37.672 38.000 -0.002 0.000 1.047 62 I HN -0.454 7.680 8.210 0.002 0.077 0.422 63 I N -1.127 119.441 120.570 -0.004 0.000 2.193 63 I HA -0.570 3.596 4.170 -0.006 0.000 0.240 63 I C 1.878 177.991 176.117 -0.006 0.000 1.084 63 I CA 4.461 65.758 61.300 -0.005 0.000 1.365 63 I CB -0.268 37.730 38.000 -0.003 0.000 1.064 63 I HN -0.526 7.576 8.210 -0.002 0.107 0.410 64 E N -0.611 119.587 120.200 -0.004 0.000 2.077 64 E HA -0.443 3.905 4.350 -0.004 0.000 0.193 64 E C 2.345 178.941 176.600 -0.006 0.000 0.989 64 E CA 3.353 59.750 56.400 -0.004 0.000 0.800 64 E CB -0.204 29.494 29.700 -0.003 0.000 0.746 64 E HN -0.637 7.721 8.360 -0.003 0.000 0.452 65 K N -0.741 119.655 120.400 -0.007 0.000 2.025 65 K HA -0.280 4.035 4.320 -0.008 0.000 0.207 65 K C 2.321 178.912 176.600 -0.014 0.000 1.049 65 K CA 3.023 59.304 56.287 -0.010 0.000 0.933 65 K CB -0.011 32.483 32.500 -0.010 0.000 0.714 65 K HN 0.364 8.483 8.250 -0.006 0.128 0.438 66 M N -3.116 116.475 119.600 -0.016 0.000 2.149 66 M HA -0.282 4.183 4.480 -0.025 0.000 0.261 66 M C 1.825 178.116 176.300 -0.015 0.000 1.064 66 M CA 2.301 57.589 55.300 -0.019 0.000 1.102 66 M CB -0.252 32.337 32.600 -0.018 0.000 1.369 66 M HN -0.543 7.631 8.290 -0.014 0.107 0.408 67 L N -4.190 117.026 121.223 -0.011 0.000 2.141 67 L HA -0.288 4.047 4.340 -0.008 0.000 0.209 67 L C 0.947 177.813 176.870 -0.008 0.000 1.094 67 L CA 1.748 56.583 54.840 -0.008 0.000 0.763 67 L CB 0.114 42.169 42.059 -0.006 0.000 0.908 67 L HN -0.084 8.031 8.230 -0.010 0.109 0.437 68 N N -2.071 116.624 118.700 -0.009 0.000 2.141 68 N HA -0.147 4.589 4.740 -0.006 0.000 0.187 68 N C 0.230 175.735 175.510 -0.009 0.000 1.068 68 N CA 1.501 54.546 53.050 -0.008 0.000 0.906 68 N CB 1.006 39.489 38.487 -0.007 0.000 1.069 68 N HN -0.333 7.906 8.380 -0.009 0.135 0.461 69 S N -1.400 114.293 115.700 -0.011 0.000 3.578 69 S HA -0.223 4.239 4.470 -0.014 0.000 0.449 69 S C -1.362 173.233 174.600 -0.009 0.000 0.853 69 S CA 0.017 58.209 58.200 -0.012 0.000 1.348 69 S CB -0.448 62.743 63.200 -0.015 0.000 0.907 69 S HN 0.151 8.454 8.310 -0.011 0.000 0.627 70 D N 2.049 122.445 120.400 -0.007 0.000 2.539 70 D HA 0.200 4.837 4.640 -0.005 0.000 0.276 70 D C 0.623 176.921 176.300 -0.004 0.000 1.206 70 D CA -0.407 53.590 54.000 -0.005 0.000 1.081 70 D CB 0.703 41.500 40.800 -0.004 0.000 1.142 70 D HN -0.273 8.093 8.370 -0.007 0.000 0.595 71 K N -0.077 120.321 120.400 -0.003 0.000 2.025 71 K HA -0.113 4.205 4.320 -0.003 0.000 0.207 71 K C 0.273 176.872 176.600 -0.002 0.000 1.049 71 K CA 1.162 57.447 56.287 -0.002 0.000 0.933 71 K CB -0.442 32.057 32.500 -0.002 0.000 0.714 71 K HN 0.063 8.311 8.250 -0.003 0.000 0.438 72 S N 0.000 115.699 115.700 -0.001 0.000 2.498 72 S HA 0.000 4.470 4.470 0.000 0.000 0.327 72 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 72 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 72 S HN 0.000 8.309 8.310 -0.001 0.000 0.517