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 1un6_1_C DATA FIRST_RESID 104 DATA SEQUENCE MYVCHFENCG KAFKKHNQLK VHQFSHTQQL PYECPHEGCD KRFSLPSRLK DATA SEQUENCE RHEKVHAGYP CKKDDSCSFV GKTWTLYLKH VAECHQD 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 104 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 104 M C 0.000 176.073 176.300 -0.378 0.000 1.140 104 M CA 0.000 55.182 55.300 -0.196 0.000 0.988 104 M CB 0.000 32.558 32.600 -0.071 0.000 1.302 105 Y N 0.628 120.995 120.300 0.111 0.000 2.326 105 Y HA 0.718 5.268 4.550 -0.000 0.000 0.331 105 Y C -0.113 175.867 175.900 0.133 0.000 0.962 105 Y CA -0.728 57.453 58.100 0.135 0.000 1.167 105 Y CB 1.774 40.353 38.460 0.199 0.000 1.148 105 Y HN 0.330 8.610 8.280 -0.000 0.000 0.463 106 V N 3.313 123.331 119.914 0.175 0.000 2.604 106 V HA 0.466 4.586 4.120 -0.000 0.000 0.305 106 V C -0.088 175.916 176.094 -0.150 0.000 1.043 106 V CA -1.146 61.185 62.300 0.051 0.000 0.888 106 V CB 1.531 33.372 31.823 0.029 0.000 0.995 106 V HN 0.996 9.186 8.190 -0.000 0.000 0.429 107 C N 2.784 122.038 119.300 -0.075 0.000 2.351 107 C HA 0.657 5.117 4.460 -0.000 0.000 0.359 107 C C 0.675 175.479 174.990 -0.310 0.000 1.193 107 C CA -0.439 58.483 59.018 -0.160 0.000 2.270 107 C CB 0.365 28.211 27.740 0.176 0.000 2.369 107 C HN 0.941 9.171 8.230 -0.000 0.000 0.553 108 H N 0.052 119.198 119.070 0.127 0.000 2.767 108 H HA 0.128 4.684 4.556 -0.000 0.000 0.260 108 H C 1.038 176.387 175.328 0.035 0.000 1.172 108 H CA -0.371 55.719 56.048 0.069 0.000 1.048 108 H CB -0.443 29.344 29.762 0.041 0.000 1.697 108 H HN 0.780 9.060 8.280 -0.000 0.000 0.606 109 F N 2.729 122.644 119.950 -0.058 0.000 2.077 109 F HA -0.326 4.202 4.527 0.000 0.000 0.292 109 F C 0.749 176.488 175.800 -0.101 0.000 1.120 109 F CA 2.225 60.126 58.000 -0.165 0.000 1.246 109 F CB 0.314 38.984 39.000 -0.550 0.000 0.941 109 F HN 0.154 8.454 8.300 -0.000 0.000 0.514 110 E N -0.330 119.777 120.200 -0.155 0.000 4.230 110 E HA 0.140 4.489 4.350 -0.000 0.000 0.218 110 E C -0.580 176.025 176.600 0.009 0.000 1.140 110 E CA -0.015 56.283 56.400 -0.171 0.000 1.405 110 E CB -0.315 29.273 29.700 -0.186 0.000 1.193 110 E HN 0.416 8.776 8.360 -0.000 0.000 0.423 111 N N -0.555 118.175 118.700 0.051 0.000 2.776 111 N HA -0.258 4.482 4.740 -0.000 0.000 0.250 111 N C 1.000 176.580 175.510 0.117 0.000 1.112 111 N CA 0.890 53.994 53.050 0.090 0.000 0.733 111 N CB -2.302 36.214 38.487 0.049 0.000 1.097 111 N HN 0.468 8.848 8.380 -0.000 0.000 0.558 112 C N -0.333 119.050 119.300 0.139 0.000 2.396 112 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 112 C C 2.445 177.520 174.990 0.143 0.000 1.231 112 C CA 2.739 61.865 59.018 0.180 0.000 1.775 112 C CB -1.327 26.546 27.740 0.221 0.000 2.036 112 C HN 0.927 9.157 8.230 -0.000 0.000 0.484 113 G N -0.261 108.611 108.800 0.120 0.000 3.444 113 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.222 113 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.222 113 G C 0.297 175.199 174.900 0.003 0.000 1.358 113 G CA 0.425 45.567 45.100 0.071 0.000 0.880 113 G HN 0.619 8.909 8.290 -0.000 0.000 0.555 114 K N 1.925 122.305 120.400 -0.032 0.000 2.441 114 K HA 0.182 4.501 4.320 -0.000 0.000 0.256 114 K C 0.529 176.902 176.600 -0.379 0.000 1.051 114 K CA 1.130 57.264 56.287 -0.255 0.000 1.154 114 K CB -0.348 31.978 32.500 -0.291 0.000 0.768 114 K HN 1.340 9.590 8.250 -0.000 0.000 0.482 115 A N 4.977 127.510 122.820 -0.478 0.000 2.288 115 A HA 0.683 5.003 4.320 -0.000 0.000 0.320 115 A C -0.848 176.434 177.584 -0.504 0.000 1.217 115 A CA -0.658 51.179 52.037 -0.333 0.000 0.840 115 A CB 0.390 19.298 19.000 -0.153 0.000 1.179 115 A HN 0.433 8.583 8.150 -0.000 0.000 0.504 116 F N 1.129 121.129 119.950 0.082 0.000 2.522 116 F HA 0.473 5.000 4.527 -0.000 0.000 0.324 116 F C 1.289 177.200 175.800 0.186 0.000 1.077 116 F CA -0.766 57.296 58.000 0.104 0.000 0.944 116 F CB 2.447 41.508 39.000 0.102 0.000 1.175 116 F HN 0.754 9.054 8.300 -0.000 0.000 0.468 117 K N 1.249 121.857 120.400 0.346 0.000 2.031 117 K HA 0.046 4.366 4.320 -0.000 0.000 0.205 117 K C -0.171 176.681 176.600 0.419 0.000 1.049 117 K CA 1.264 57.721 56.287 0.284 0.000 0.939 117 K CB 0.213 32.820 32.500 0.178 0.000 0.717 117 K HN 0.531 8.781 8.250 -0.000 0.000 0.438 118 K N 0.881 121.463 120.400 0.304 0.000 2.221 118 K HA 0.104 4.424 4.320 -0.000 0.000 0.258 118 K C 0.376 176.895 176.600 -0.134 0.000 0.944 118 K CA -0.525 55.842 56.287 0.134 0.000 0.823 118 K CB 1.277 33.778 32.500 0.002 0.000 1.113 118 K HN 0.279 8.529 8.250 -0.000 0.000 0.431 119 H N 1.815 120.467 119.070 -0.697 0.000 2.568 119 H HA -0.036 4.520 4.556 -0.000 0.000 0.281 119 H C 0.323 175.454 175.328 -0.328 0.000 1.028 119 H CA 0.808 56.386 56.048 -0.784 0.000 1.199 119 H CB 0.159 29.268 29.762 -1.089 0.000 1.352 119 H HN 0.486 8.766 8.280 -0.000 0.000 0.605 120 N N 1.133 119.537 118.700 -0.492 0.000 2.251 120 N HA -0.096 4.644 4.740 -0.000 0.000 0.181 120 N C 2.001 177.390 175.510 -0.201 0.000 1.019 120 N CA 0.823 53.706 53.050 -0.279 0.000 0.862 120 N CB -0.001 38.342 38.487 -0.241 0.000 0.992 120 N HN 0.589 8.969 8.380 -0.000 0.000 0.429 121 Q N 0.573 120.226 119.800 -0.244 0.000 2.135 121 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 121 Q C 1.954 177.493 176.000 -0.768 0.000 0.981 121 Q CA 0.942 56.518 55.803 -0.377 0.000 0.856 121 Q CB -0.224 28.365 28.738 -0.248 0.000 0.902 121 Q HN 0.213 8.483 8.270 -0.000 0.000 0.425 122 L N 1.529 122.387 121.223 -0.609 0.000 1.948 122 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 122 L C 2.437 179.169 176.870 -0.231 0.000 1.074 122 L CA 2.095 56.656 54.840 -0.465 0.000 0.753 122 L CB -0.649 41.389 42.059 -0.034 0.000 0.888 122 L HN 0.066 8.296 8.230 -0.000 0.000 0.432 123 K N -0.797 119.506 120.400 -0.161 0.000 2.052 123 K HA -0.226 4.093 4.320 -0.000 0.000 0.215 123 K C 1.854 178.351 176.600 -0.173 0.000 1.053 123 K CA 2.627 58.820 56.287 -0.158 0.000 0.934 123 K CB -0.412 31.964 32.500 -0.207 0.000 0.717 123 K HN 0.315 8.566 8.250 -0.000 0.000 0.450 124 V N 0.895 120.722 119.914 -0.147 0.000 2.282 124 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 124 V C 2.397 178.484 176.094 -0.011 0.000 1.057 124 V CA 2.434 64.702 62.300 -0.053 0.000 1.032 124 V CB -0.920 30.904 31.823 0.003 0.000 0.645 124 V HN 0.557 8.747 8.190 -0.000 0.000 0.447 125 H N 0.037 118.995 119.070 -0.187 0.000 2.543 125 H HA -0.125 4.431 4.556 -0.000 0.000 0.286 125 H C 2.000 177.327 175.328 -0.001 0.000 1.037 125 H CA 1.270 57.259 56.048 -0.098 0.000 1.250 125 H CB -0.109 29.544 29.762 -0.180 0.000 1.373 125 H HN 0.369 8.649 8.280 -0.000 0.000 0.580 126 Q N -0.698 119.027 119.800 -0.125 0.000 2.515 126 Q HA 0.031 4.371 4.340 -0.000 0.000 0.212 126 Q C 1.626 177.573 176.000 -0.089 0.000 0.970 126 Q CA 0.321 56.038 55.803 -0.144 0.000 0.941 126 Q CB -0.561 28.132 28.738 -0.075 0.000 0.998 126 Q HN 0.664 8.934 8.270 -0.000 0.000 0.518 127 F N -0.307 119.496 119.950 -0.245 0.000 2.084 127 F HA -0.267 4.259 4.527 -0.000 0.000 0.296 127 F C 2.121 177.770 175.800 -0.251 0.000 1.111 127 F CA 0.883 58.767 58.000 -0.192 0.000 1.224 127 F CB 0.053 38.977 39.000 -0.126 0.000 0.991 127 F HN 0.270 8.570 8.300 -0.000 0.000 0.471 128 S N 0.350 115.853 115.700 -0.327 0.000 2.378 128 S HA -0.244 4.226 4.470 -0.000 0.000 0.221 128 S C 0.843 175.129 174.600 -0.524 0.000 1.037 128 S CA 0.914 58.793 58.200 -0.535 0.000 1.069 128 S CB -1.355 61.461 63.200 -0.641 0.000 1.006 128 S HN 0.370 8.680 8.310 -0.000 0.000 0.423 129 H N 3.099 121.838 119.070 -0.551 0.000 2.913 129 H HA 0.204 4.760 4.556 -0.000 0.000 0.365 129 H C 1.874 176.907 175.328 -0.492 0.000 1.155 129 H CA 1.295 56.804 56.048 -0.900 0.000 1.417 129 H CB -0.272 28.291 29.762 -1.998 0.000 1.386 129 H HN 0.845 9.125 8.280 -0.000 0.000 0.614 130 T N 0.094 114.562 114.554 -0.143 0.000 13.928 130 T HA -0.350 4.000 4.350 -0.000 0.000 0.416 130 T C 0.848 175.567 174.700 0.030 0.000 1.443 130 T CA 2.005 64.132 62.100 0.046 0.000 2.321 130 T CB -0.438 68.477 68.868 0.078 0.000 2.747 130 T HN 0.658 8.898 8.240 -0.000 0.000 0.336 131 Q N -0.444 119.404 119.800 0.081 0.000 1.835 131 Q HA 0.192 4.532 4.340 -0.000 0.000 0.166 131 Q C 0.089 176.195 176.000 0.177 0.000 0.676 131 Q CA 0.549 56.456 55.803 0.174 0.000 0.752 131 Q CB -0.159 28.647 28.738 0.113 0.000 1.193 131 Q HN 0.886 9.156 8.270 -0.000 0.000 0.372 132 Q N 1.547 121.377 119.800 0.051 0.000 2.368 132 Q HA -0.005 4.335 4.340 -0.000 0.000 0.331 132 Q C -0.139 175.769 176.000 -0.154 0.000 1.086 132 Q CA 0.543 56.323 55.803 -0.038 0.000 1.031 132 Q CB 0.268 28.984 28.738 -0.038 0.000 1.125 132 Q HN 0.240 8.510 8.270 -0.000 0.000 0.389 133 L N 6.737 127.799 121.223 -0.268 0.000 2.500 133 L HA -0.009 4.331 4.340 -0.000 0.000 0.272 133 L C -1.000 175.707 176.870 -0.272 0.000 1.149 133 L CA -1.137 53.439 54.840 -0.440 0.000 0.897 133 L CB 0.302 42.118 42.059 -0.404 0.000 1.178 133 L HN 0.584 8.814 8.230 -0.000 0.000 0.473 134 P HA -0.246 4.174 4.420 -0.000 0.000 0.214 134 P C 0.045 177.127 177.300 -0.364 0.000 1.169 134 P CA 1.475 64.360 63.100 -0.358 0.000 0.908 134 P CB -0.067 31.331 31.700 -0.502 0.000 0.791 135 Y N 0.744 121.021 120.300 -0.039 0.000 2.496 135 Y HA 0.212 4.762 4.550 0.000 0.000 0.334 135 Y C 1.394 177.351 175.900 0.095 0.000 1.080 135 Y CA 0.103 58.219 58.100 0.028 0.000 1.355 135 Y CB -0.193 38.291 38.460 0.041 0.000 1.193 135 Y HN 0.069 8.349 8.280 -0.000 0.000 0.523 136 E N 1.933 122.257 120.200 0.205 0.000 2.232 136 E HA 0.462 4.812 4.350 -0.000 0.000 0.264 136 E C -1.184 175.543 176.600 0.211 0.000 0.973 136 E CA -0.926 55.574 56.400 0.167 0.000 0.849 136 E CB 1.526 31.271 29.700 0.075 0.000 1.198 136 E HN 0.700 9.060 8.360 -0.000 0.000 0.407 137 C N 3.879 123.304 119.300 0.208 0.000 2.295 137 C HA 0.486 4.946 4.460 -0.000 0.000 0.331 137 C C -1.054 174.006 174.990 0.117 0.000 1.280 137 C CA -1.692 57.456 59.018 0.216 0.000 1.746 137 C CB 0.419 28.366 27.740 0.344 0.000 2.328 137 C HN 0.691 8.921 8.230 -0.000 0.000 0.521 138 P HA -0.053 4.367 4.420 -0.000 0.000 0.224 138 P C 0.229 177.512 177.300 -0.028 0.000 1.157 138 P CA 0.760 63.872 63.100 0.020 0.000 0.799 138 P CB -0.156 31.553 31.700 0.015 0.000 0.809 139 H N 1.475 120.441 119.070 -0.173 0.000 2.948 139 H HA 0.062 4.618 4.556 0.000 0.000 0.351 139 H C 0.335 175.563 175.328 -0.167 0.000 1.079 139 H CA 0.062 55.932 56.048 -0.297 0.000 1.407 139 H CB 0.283 29.535 29.762 -0.850 0.000 1.373 139 H HN -0.093 8.187 8.280 -0.000 0.000 0.605 140 E N 2.877 122.695 120.200 -0.636 0.000 2.465 140 E HA 0.131 4.481 4.350 -0.000 0.000 0.260 140 E C 0.650 177.178 176.600 -0.120 0.000 0.980 140 E CA 0.877 57.080 56.400 -0.329 0.000 0.927 140 E CB -0.148 29.341 29.700 -0.352 0.000 0.934 140 E HN 0.887 9.247 8.360 -0.000 0.000 0.459 141 G N 3.824 112.604 108.800 -0.034 0.000 2.371 141 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.299 141 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.299 141 G C 0.010 174.971 174.900 0.103 0.000 1.014 141 G CA 0.312 45.432 45.100 0.033 0.000 1.097 141 G HN 0.756 9.046 8.290 -0.000 0.000 0.512 142 C N 1.578 120.946 119.300 0.113 0.000 3.164 142 C HA 0.416 4.876 4.460 -0.000 0.000 0.250 142 C C 0.799 175.866 174.990 0.128 0.000 1.151 142 C CA -0.813 58.313 59.018 0.180 0.000 1.449 142 C CB -0.307 27.608 27.740 0.291 0.000 1.825 142 C HN 0.530 8.760 8.230 -0.000 0.000 0.478 143 D N 2.191 122.637 120.400 0.077 0.000 2.387 143 D HA -0.074 4.566 4.640 -0.000 0.000 0.257 143 D C 0.608 176.910 176.300 0.003 0.000 1.198 143 D CA 0.673 54.694 54.000 0.035 0.000 0.945 143 D CB 0.317 41.126 40.800 0.014 0.000 0.907 143 D HN 0.637 9.007 8.370 -0.000 0.000 0.518 144 K N 1.000 121.416 120.400 0.027 0.000 2.218 144 K HA 0.269 4.589 4.320 -0.000 0.000 0.276 144 K C 0.110 176.639 176.600 -0.118 0.000 1.022 144 K CA -0.300 55.924 56.287 -0.105 0.000 0.946 144 K CB 1.013 33.448 32.500 -0.108 0.000 1.000 144 K HN -0.125 8.125 8.250 -0.000 0.000 0.468 145 R N 2.376 122.636 120.500 -0.399 0.000 2.854 145 R HA 0.526 4.866 4.340 -0.000 0.000 0.271 145 R C -1.102 174.765 176.300 -0.721 0.000 0.994 145 R CA -0.763 55.169 56.100 -0.281 0.000 0.945 145 R CB 1.152 31.338 30.300 -0.190 0.000 1.194 145 R HN 0.389 8.659 8.270 -0.000 0.000 0.476 146 F N -1.571 118.336 119.950 -0.072 0.000 2.692 146 F HA 0.336 4.863 4.527 -0.000 0.000 0.320 146 F C 1.033 176.785 175.800 -0.078 0.000 1.123 146 F CA -0.787 57.169 58.000 -0.074 0.000 0.961 146 F CB 1.781 40.757 39.000 -0.039 0.000 1.383 146 F HN 0.405 8.705 8.300 -0.000 0.000 0.483 147 S N 0.119 115.884 115.700 0.107 0.000 2.325 147 S HA 0.152 4.622 4.470 -0.000 0.000 0.214 147 S C 0.267 174.982 174.600 0.193 0.000 1.031 147 S CA 0.724 58.924 58.200 -0.000 0.000 0.972 147 S CB -0.053 63.155 63.200 0.012 0.000 0.908 147 S HN 0.249 8.559 8.310 -0.000 0.000 0.453 148 L N 1.036 122.355 121.223 0.160 0.000 2.335 148 L HA 0.421 4.761 4.340 -0.000 0.000 0.268 148 L C -1.711 174.959 176.870 -0.333 0.000 1.016 148 L CA -1.948 52.934 54.840 0.070 0.000 0.805 148 L CB 0.172 42.225 42.059 -0.009 0.000 1.311 148 L HN -0.086 8.143 8.230 -0.000 0.000 0.456 149 P HA -0.063 4.357 4.420 -0.000 0.000 0.226 149 P C 1.268 178.275 177.300 -0.488 0.000 1.161 149 P CA 1.142 63.620 63.100 -1.037 0.000 0.804 149 P CB 0.332 31.466 31.700 -0.943 0.000 0.829 150 S N 1.065 116.580 115.700 -0.308 0.000 2.368 150 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 150 S C 2.332 176.812 174.600 -0.200 0.000 1.030 150 S CA 0.793 58.869 58.200 -0.207 0.000 0.999 150 S CB -1.257 61.861 63.200 -0.136 0.000 0.844 150 S HN 0.038 8.348 8.310 -0.000 0.000 0.459 151 R N 0.287 120.680 120.500 -0.179 0.000 2.152 151 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 151 R C 2.244 178.328 176.300 -0.360 0.000 1.117 151 R CA 1.296 57.307 56.100 -0.149 0.000 0.981 151 R CB -0.356 29.940 30.300 -0.006 0.000 0.870 151 R HN 0.520 8.790 8.270 -0.000 0.000 0.451 152 L N 0.885 121.831 121.223 -0.462 0.000 2.084 152 L HA -0.021 4.319 4.340 -0.000 0.000 0.202 152 L C 2.025 178.673 176.870 -0.370 0.000 1.074 152 L CA 1.706 56.159 54.840 -0.644 0.000 0.757 152 L CB -0.588 41.201 42.059 -0.449 0.000 0.918 152 L HN -0.077 8.153 8.230 -0.000 0.000 0.444 153 K N 0.308 120.541 120.400 -0.278 0.000 2.107 153 K HA -0.280 4.040 4.320 -0.000 0.000 0.211 153 K C 2.405 178.899 176.600 -0.177 0.000 1.049 153 K CA 2.025 58.194 56.287 -0.198 0.000 0.927 153 K CB -0.345 32.049 32.500 -0.177 0.000 0.714 153 K HN 0.402 8.652 8.250 -0.000 0.000 0.452 154 R N -0.378 120.016 120.500 -0.177 0.000 2.115 154 R HA -0.158 4.181 4.340 -0.000 0.000 0.226 154 R C 2.313 178.543 176.300 -0.118 0.000 1.100 154 R CA 1.599 57.618 56.100 -0.134 0.000 0.980 154 R CB -0.250 29.985 30.300 -0.107 0.000 0.875 154 R HN 0.307 8.577 8.270 -0.000 0.000 0.445 155 H N 0.701 119.611 119.070 -0.266 0.000 2.357 155 H HA -0.004 4.552 4.556 -0.000 0.000 0.301 155 H C 1.306 176.553 175.328 -0.136 0.000 1.082 155 H CA 1.977 57.893 56.048 -0.219 0.000 1.342 155 H CB 0.016 29.502 29.762 -0.459 0.000 1.389 155 H HN 0.308 8.588 8.280 -0.000 0.000 0.511 156 E N 0.441 120.440 120.200 -0.334 0.000 2.331 156 E HA -0.171 4.178 4.350 -0.000 0.000 0.199 156 E C 1.745 178.184 176.600 -0.267 0.000 1.008 156 E CA 0.741 56.984 56.400 -0.261 0.000 0.843 156 E CB -0.014 29.613 29.700 -0.122 0.000 0.761 156 E HN 0.520 8.880 8.360 -0.000 0.000 0.507 157 K N 0.389 120.630 120.400 -0.265 0.000 2.442 157 K HA -0.097 4.223 4.320 -0.000 0.000 0.198 157 K C 1.815 178.183 176.600 -0.387 0.000 1.044 157 K CA 0.323 56.442 56.287 -0.280 0.000 0.948 157 K CB 0.136 32.520 32.500 -0.193 0.000 0.762 157 K HN -0.036 8.214 8.250 -0.000 0.000 0.472 158 V N 0.938 120.617 119.914 -0.392 0.000 2.227 158 V HA -0.249 3.871 4.120 -0.000 0.000 0.238 158 V C 1.858 177.676 176.094 -0.460 0.000 1.039 158 V CA 1.575 63.630 62.300 -0.409 0.000 0.990 158 V CB -0.508 30.941 31.823 -0.623 0.000 0.635 158 V HN 0.419 8.609 8.190 -0.000 0.000 0.453 159 H N 0.280 119.117 119.070 -0.390 0.000 2.539 159 H HA -0.118 4.438 4.556 0.000 0.000 0.292 159 H C 2.134 177.280 175.328 -0.304 0.000 1.069 159 H CA 1.302 57.086 56.048 -0.440 0.000 1.244 159 H CB -0.477 28.860 29.762 -0.708 0.000 1.365 159 H HN 0.494 8.774 8.280 -0.000 0.000 0.575 160 A N 0.382 123.060 122.820 -0.237 0.000 1.855 160 A HA 0.169 4.489 4.320 -0.000 0.000 0.215 160 A C 2.146 179.568 177.584 -0.270 0.000 1.191 160 A CA 1.977 53.867 52.037 -0.244 0.000 0.613 160 A CB -0.348 18.471 19.000 -0.302 0.000 0.829 160 A HN 0.561 8.711 8.150 -0.000 0.000 0.442 161 G N -3.822 104.725 108.800 -0.421 0.000 1.927 161 G HA2 0.282 4.242 3.960 -0.000 0.000 0.076 161 G HA3 0.282 4.242 3.960 -0.000 0.000 0.076 161 G C -0.300 174.423 174.900 -0.295 0.000 0.850 161 G CA 0.197 45.114 45.100 -0.305 0.000 1.089 161 G HN 0.774 9.064 8.290 -0.000 0.000 0.317 162 Y N 0.814 121.076 120.300 -0.063 0.000 3.144 162 Y HA -0.033 4.517 4.550 0.000 0.000 0.171 162 Y C -2.507 173.344 175.900 -0.080 0.000 2.221 162 Y CA -0.396 57.669 58.100 -0.059 0.000 1.349 162 Y CB -2.474 36.015 38.460 0.049 0.000 1.753 162 Y HN 0.475 8.755 8.280 -0.000 0.000 0.387 163 P HA 0.281 4.701 4.420 -0.000 0.000 0.280 163 P C 0.328 177.694 177.300 0.110 0.000 1.244 163 P CA -0.073 63.041 63.100 0.023 0.000 0.784 163 P CB 1.581 33.272 31.700 -0.015 0.000 0.913 164 C N 5.094 124.560 119.300 0.277 0.000 2.566 164 C HA 0.198 4.658 4.460 -0.000 0.000 0.393 164 C C 1.147 176.286 174.990 0.249 0.000 1.309 164 C CA -0.026 59.261 59.018 0.448 0.000 1.801 164 C CB -1.497 26.609 27.740 0.610 0.000 2.493 164 C HN 0.503 8.733 8.230 -0.000 0.000 0.575 165 K N 3.837 124.356 120.400 0.198 0.000 2.758 165 K HA 0.118 4.438 4.320 -0.000 0.000 0.208 165 K C 0.851 177.490 176.600 0.064 0.000 1.091 165 K CA -0.110 56.239 56.287 0.103 0.000 1.059 165 K CB 0.445 32.984 32.500 0.066 0.000 0.801 165 K HN 0.458 8.708 8.250 -0.000 0.000 0.470 166 K N 1.373 121.794 120.400 0.034 0.000 2.444 166 K HA 0.034 4.353 4.320 -0.000 0.000 0.193 166 K C -0.500 176.004 176.600 -0.161 0.000 1.024 166 K CA 0.408 56.621 56.287 -0.122 0.000 1.077 166 K CB 0.305 32.581 32.500 -0.373 0.000 0.833 166 K HN 0.152 8.402 8.250 -0.000 0.000 0.517 167 D N -1.830 118.534 120.400 -0.060 0.000 2.898 167 D HA -0.034 4.606 4.640 -0.000 0.000 0.254 167 D C -0.637 175.683 176.300 0.033 0.000 1.107 167 D CA -0.183 53.804 54.000 -0.022 0.000 0.729 167 D CB 0.591 41.370 40.800 -0.036 0.000 1.734 167 D HN -0.194 8.176 8.370 -0.000 0.000 0.452 168 D N 0.452 120.872 120.400 0.033 0.000 2.084 168 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 168 D C 2.012 178.348 176.300 0.061 0.000 0.990 168 D CA 2.309 56.334 54.000 0.043 0.000 0.826 168 D CB -0.466 40.353 40.800 0.031 0.000 0.971 168 D HN 0.447 8.817 8.370 -0.000 0.000 0.453 169 S N -0.498 115.240 115.700 0.063 0.000 2.400 169 S HA -0.232 4.238 4.470 -0.000 0.000 0.234 169 S C 1.312 175.977 174.600 0.109 0.000 1.049 169 S CA 0.810 59.056 58.200 0.076 0.000 1.039 169 S CB -0.860 62.386 63.200 0.076 0.000 0.856 169 S HN 0.387 8.697 8.310 -0.000 0.000 0.465 170 C N 2.983 122.372 119.300 0.148 0.000 2.369 170 C HA 0.745 5.205 4.460 -0.000 0.000 0.358 170 C C 0.781 175.882 174.990 0.185 0.000 1.274 170 C CA -0.202 58.945 59.018 0.216 0.000 1.935 170 C CB 0.477 28.435 27.740 0.362 0.000 2.431 170 C HN 0.598 8.828 8.230 -0.000 0.000 0.545 171 S N 4.831 120.636 115.700 0.176 0.000 2.617 171 S HA 0.249 4.719 4.470 -0.000 0.000 0.237 171 S C -0.576 174.096 174.600 0.121 0.000 1.142 171 S CA -0.421 57.853 58.200 0.123 0.000 1.167 171 S CB -0.252 62.993 63.200 0.076 0.000 1.068 171 S HN 0.732 9.042 8.310 -0.000 0.000 0.470 172 F N 2.013 121.961 119.950 -0.004 0.000 2.382 172 F HA 0.666 5.194 4.527 0.000 0.000 0.331 172 F C -0.489 175.269 175.800 -0.070 0.000 1.121 172 F CA -0.561 57.364 58.000 -0.125 0.000 1.183 172 F CB 1.026 39.732 39.000 -0.491 0.000 1.207 172 F HN 0.083 8.383 8.300 -0.000 0.000 0.555 173 V N 5.049 124.267 119.914 -1.160 0.000 2.555 173 V HA 0.397 4.517 4.120 -0.000 0.000 0.283 173 V C 0.212 175.700 176.094 -1.009 0.000 1.020 173 V CA -0.593 61.264 62.300 -0.738 0.000 0.883 173 V CB 0.878 32.498 31.823 -0.339 0.000 1.030 173 V HN 1.102 9.292 8.190 -0.000 0.000 0.448 174 G N 2.427 110.800 108.800 -0.713 0.000 2.507 174 G HA2 0.456 4.416 3.960 -0.000 0.000 0.271 174 G HA3 0.456 4.416 3.960 -0.000 0.000 0.271 174 G C 0.432 175.367 174.900 0.058 0.000 1.189 174 G CA -0.341 44.634 45.100 -0.207 0.000 0.859 174 G HN 0.614 8.904 8.290 -0.000 0.000 0.542 175 K N -0.911 119.549 120.400 0.099 0.000 2.361 175 K HA 0.162 4.482 4.320 -0.000 0.000 0.196 175 K C 1.307 178.088 176.600 0.302 0.000 1.039 175 K CA 0.794 57.170 56.287 0.148 0.000 1.001 175 K CB 0.363 32.904 32.500 0.070 0.000 0.795 175 K HN 0.706 8.956 8.250 -0.000 0.000 0.495 176 T N -4.947 109.736 114.554 0.216 0.000 2.883 176 T HA 0.120 4.470 4.350 -0.000 0.000 0.301 176 T C 0.265 174.716 174.700 -0.415 0.000 1.158 176 T CA -1.008 61.100 62.100 0.013 0.000 1.007 176 T CB 0.567 69.461 68.868 0.044 0.000 1.186 176 T HN 0.231 8.471 8.240 -0.000 0.000 0.499 177 W N 1.793 122.511 121.300 -0.969 0.000 2.335 177 W HA -0.220 4.439 4.660 -0.002 0.000 0.311 177 W C 1.475 177.881 176.519 -0.188 0.000 1.213 177 W CA 2.147 59.072 57.345 -0.700 0.000 1.274 177 W CB -0.865 28.322 29.460 -0.455 0.000 1.148 177 W HN 0.778 8.958 8.180 -0.000 0.000 0.498 178 T N 2.317 116.796 114.554 -0.126 0.000 2.635 178 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 178 T C 1.972 176.560 174.700 -0.187 0.000 1.040 178 T CA 2.212 64.215 62.100 -0.162 0.000 1.156 178 T CB -0.761 68.090 68.868 -0.028 0.000 0.863 178 T HN 0.139 8.379 8.240 -0.000 0.000 0.430 179 L N -0.129 121.047 121.223 -0.079 0.000 2.046 179 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 179 L C 2.448 179.340 176.870 0.035 0.000 1.077 179 L CA 1.835 56.679 54.840 0.007 0.000 0.747 179 L CB -0.765 41.358 42.059 0.106 0.000 0.896 179 L HN 0.362 8.592 8.230 -0.000 0.000 0.432 180 Y N 0.875 121.135 120.300 -0.068 0.000 2.256 180 Y HA -0.223 4.326 4.550 -0.001 0.000 0.288 180 Y C 2.296 178.096 175.900 -0.166 0.000 1.155 180 Y CA 1.360 59.471 58.100 0.019 0.000 1.203 180 Y CB -0.242 38.163 38.460 -0.093 0.000 0.980 180 Y HN 0.016 8.296 8.280 -0.000 0.000 0.530 181 L N 0.072 120.895 121.223 -0.665 0.000 2.044 181 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 181 L C 2.448 179.035 176.870 -0.472 0.000 1.075 181 L CA 1.622 56.028 54.840 -0.722 0.000 0.747 181 L CB -0.549 41.134 42.059 -0.627 0.000 0.903 181 L HN 0.144 8.374 8.230 -0.000 0.000 0.435 182 K N -0.838 119.372 120.400 -0.316 0.000 2.103 182 K HA -0.264 4.056 4.320 -0.000 0.000 0.207 182 K C 2.044 178.469 176.600 -0.291 0.000 1.048 182 K CA 1.626 57.770 56.287 -0.239 0.000 0.930 182 K CB -0.390 32.019 32.500 -0.152 0.000 0.716 182 K HN 0.265 8.515 8.250 -0.000 0.000 0.444 183 H N 1.133 119.938 119.070 -0.441 0.000 2.265 183 H HA -0.140 4.416 4.556 0.001 0.000 0.295 183 H C 1.808 176.849 175.328 -0.478 0.000 1.084 183 H CA 2.064 57.757 56.048 -0.592 0.000 1.261 183 H CB -0.426 28.805 29.762 -0.886 0.000 1.360 183 H HN -0.097 8.183 8.280 -0.000 0.000 0.487 184 V N 0.889 120.458 119.914 -0.575 0.000 2.568 184 V HA -0.257 3.863 4.120 -0.000 0.000 0.253 184 V C 2.719 178.608 176.094 -0.342 0.000 1.072 184 V CA 1.549 63.596 62.300 -0.421 0.000 1.084 184 V CB -1.328 30.267 31.823 -0.380 0.000 0.676 184 V HN 0.726 8.916 8.190 -0.000 0.000 0.469 185 A N 0.394 123.015 122.820 -0.332 0.000 2.019 185 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 185 A C 2.135 179.579 177.584 -0.233 0.000 1.164 185 A CA 2.011 53.904 52.037 -0.240 0.000 0.644 185 A CB -0.195 18.679 19.000 -0.209 0.000 0.805 185 A HN 0.819 8.969 8.150 -0.000 0.000 0.449 186 E N -2.527 117.486 120.200 -0.313 0.000 2.378 186 E HA 0.010 4.360 4.350 -0.000 0.000 0.200 186 E C 1.840 178.216 176.600 -0.374 0.000 0.882 186 E CA 0.523 56.750 56.400 -0.288 0.000 1.061 186 E CB -0.528 29.022 29.700 -0.249 0.000 1.049 186 E HN 0.339 8.699 8.360 -0.000 0.000 0.494 187 C N 1.712 120.652 119.300 -0.600 0.000 2.410 187 C HA -0.034 4.425 4.460 -0.000 0.000 0.281 187 C C 0.686 175.152 174.990 -0.873 0.000 1.318 187 C CA 0.544 59.083 59.018 -0.799 0.000 1.776 187 C CB -1.185 25.841 27.740 -1.191 0.000 1.942 187 C HN 0.388 8.618 8.230 -0.000 0.000 0.508 188 H N 0.305 119.207 119.070 -0.280 0.000 2.854 188 H HA 0.370 4.926 4.556 -0.001 0.000 0.275 188 H C -0.604 174.638 175.328 -0.145 0.000 1.198 188 H CA -0.040 55.901 56.048 -0.179 0.000 1.489 188 H CB 0.273 29.938 29.762 -0.162 0.000 1.519 188 H HN 0.419 8.699 8.280 -0.000 0.000 0.503 189 Q N 2.335 122.108 119.800 -0.045 0.000 2.337 189 Q HA 0.316 4.656 4.340 -0.000 0.000 0.266 189 Q C -0.036 175.949 176.000 -0.025 0.000 1.023 189 Q CA -0.443 55.331 55.803 -0.048 0.000 0.829 189 Q CB 2.573 31.266 28.738 -0.074 0.000 1.306 189 Q HN 0.652 8.922 8.270 -0.000 0.000 0.449 190 D N 0.000 120.387 120.400 -0.022 0.000 6.856 190 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 190 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 190 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 190 D HN 0.000 8.370 8.370 -0.000 0.000 0.683