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 1g6p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRGKVKWFDS KKGYGFITKD EGGDVFVHWS AIEMEGFKTL KEGQVVEFEI DATA SEQUENCE QEGKKGPQAA HVKVVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.552 4.480 0.120 0.000 0.227 1 M C 0.000 176.433 176.300 0.222 0.000 1.140 1 M CA 0.000 55.385 55.300 0.141 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 R N -5.085 115.587 120.500 0.287 0.000 2.634 2 R HA 0.458 4.929 4.340 0.035 -0.110 0.263 2 R C -2.345 173.976 176.300 0.035 0.000 1.060 2 R CA -1.138 55.029 56.100 0.112 0.000 0.898 2 R CB 3.141 33.453 30.300 0.019 0.000 1.253 2 R HN -0.787 7.671 8.270 0.313 0.000 0.461 3 G N -0.328 108.239 108.800 -0.388 0.000 3.187 3 G HA2 0.654 4.668 3.960 -0.085 0.000 0.175 3 G HA3 0.654 4.326 3.960 -0.669 -0.114 0.175 3 G C -2.135 172.579 174.900 -0.310 0.000 1.112 3 G CA -0.620 44.259 45.100 -0.368 0.000 0.821 3 G HN 0.609 8.451 8.290 -0.525 0.133 0.636 4 K N -1.236 118.983 120.400 -0.303 0.000 2.480 4 K HA 0.907 5.215 4.320 -0.197 -0.106 0.258 4 K C -1.486 174.990 176.600 -0.206 0.000 0.990 4 K CA -1.589 54.577 56.287 -0.203 0.000 0.857 4 K CB 5.326 37.755 32.500 -0.118 0.000 1.384 4 K HN 0.741 8.674 8.250 -0.335 0.116 0.446 5 V N 0.814 120.628 119.914 -0.165 0.000 2.604 5 V HA 0.283 4.353 4.120 -0.083 0.000 0.305 5 V C -1.303 174.694 176.094 -0.162 0.000 1.043 5 V CA -1.903 60.321 62.300 -0.127 0.000 0.888 5 V CB 1.590 33.341 31.823 -0.120 0.000 0.995 5 V HN 0.888 8.958 8.190 -0.160 0.024 0.429 6 K N 2.144 122.451 120.400 -0.155 0.000 2.474 6 K HA 0.490 4.648 4.320 -0.537 -0.159 0.202 6 K C -0.253 175.835 176.600 -0.854 0.000 1.248 6 K CA -0.190 55.815 56.287 -0.471 0.000 0.946 6 K CB 2.926 35.267 32.500 -0.265 0.000 1.102 6 K HN -0.097 8.144 8.250 -0.015 0.000 0.541 7 W N -2.226 119.154 121.300 0.132 0.000 3.624 7 W HA 0.103 4.808 4.660 0.074 0.000 0.312 7 W C -2.341 174.215 176.519 0.062 0.000 1.203 7 W CA -0.373 57.011 57.345 0.064 0.000 1.225 7 W CB 3.136 32.581 29.460 -0.025 0.000 1.321 7 W HN -0.230 8.042 8.180 0.153 0.000 0.506 8 F N 4.106 124.144 119.950 0.146 0.000 2.493 8 F HA 0.629 5.318 4.527 0.036 -0.140 0.329 8 F C -1.611 174.225 175.800 0.060 0.000 1.126 8 F CA -2.029 56.010 58.000 0.064 0.000 0.937 8 F CB 2.326 41.359 39.000 0.055 0.000 1.146 8 F HN 0.172 8.734 8.300 0.436 0.000 0.442 9 D N 5.832 125.950 120.400 -0.470 0.000 2.566 9 D HA 0.218 4.815 4.640 -0.072 0.000 0.254 9 D C -1.907 174.232 176.300 -0.268 0.000 1.090 9 D CA -0.904 52.970 54.000 -0.210 0.000 1.034 9 D CB 3.683 44.460 40.800 -0.037 0.000 1.434 9 D HN 0.884 8.658 8.370 -0.755 0.143 0.509 10 S N -2.439 113.229 115.700 -0.054 0.000 3.400 10 S HA -0.314 4.114 4.470 -0.069 0.000 0.854 10 S C 0.545 175.106 174.600 -0.065 0.000 1.167 10 S CA 0.668 58.823 58.200 -0.074 0.000 0.985 10 S CB 0.683 63.847 63.200 -0.060 0.000 0.666 10 S HN 0.014 8.325 8.310 0.002 0.000 0.276 11 K N 1.156 121.545 120.400 -0.017 0.000 2.362 11 K HA -0.218 4.176 4.320 0.124 0.000 0.200 11 K C 0.656 177.323 176.600 0.111 0.000 1.046 11 K CA 1.712 58.034 56.287 0.059 0.000 0.952 11 K CB 0.061 32.569 32.500 0.012 0.000 0.753 11 K HN 0.386 8.603 8.250 -0.056 0.000 0.466 12 K N -2.071 118.367 120.400 0.064 0.000 2.522 12 K HA 0.086 4.523 4.320 0.194 0.000 0.258 12 K C 0.542 177.265 176.600 0.205 0.000 0.981 12 K CA -0.595 55.786 56.287 0.157 0.000 1.491 12 K CB 1.295 33.869 32.500 0.122 0.000 2.722 12 K HN -0.894 7.298 8.250 -0.008 0.053 0.934 13 G N 0.316 109.277 108.800 0.269 0.000 3.727 13 G HA2 0.134 4.260 3.960 0.277 0.000 0.301 13 G HA3 0.134 4.346 3.960 0.294 -0.075 0.301 13 G C -1.487 173.498 174.900 0.143 0.000 1.128 13 G CA -0.486 44.752 45.100 0.230 0.000 1.545 13 G HN -0.333 8.089 8.290 0.356 0.082 0.555 14 Y N 4.071 124.178 120.300 -0.323 0.000 2.487 14 Y HA 0.019 4.706 4.550 -0.014 -0.146 0.337 14 Y C -1.528 174.173 175.900 -0.332 0.000 1.076 14 Y CA -1.551 56.428 58.100 -0.203 0.000 1.115 14 Y CB 3.180 41.548 38.460 -0.153 0.000 1.235 14 Y HN -0.445 7.534 8.280 -0.502 0.000 0.468 15 G N 1.752 110.119 108.800 -0.721 0.000 2.332 15 G HA2 -0.057 3.357 3.960 -0.910 0.000 0.265 15 G HA3 -0.057 3.932 3.960 -0.248 -0.177 0.265 15 G C -3.235 171.517 174.900 -0.247 0.000 1.329 15 G CA 0.312 45.062 45.100 -0.583 0.000 0.949 15 G HN -0.209 7.438 8.290 -1.071 0.000 0.476 16 F N -1.740 118.316 119.950 0.177 0.000 2.556 16 F HA 0.574 5.400 4.527 0.302 -0.118 0.314 16 F C -1.316 174.624 175.800 0.234 0.000 1.106 16 F CA -2.644 55.531 58.000 0.291 0.000 0.911 16 F CB 3.421 42.692 39.000 0.450 0.000 1.190 16 F HN 0.389 8.667 8.300 0.177 0.128 0.448 17 I N -0.860 119.951 120.570 0.401 0.000 3.067 17 I HA 0.330 4.586 4.170 0.142 0.000 0.312 17 I C -1.102 175.123 176.117 0.180 0.000 1.073 17 I CA -1.630 59.808 61.300 0.230 0.000 1.016 17 I CB 3.930 42.104 38.000 0.290 0.000 1.227 17 I HN 0.079 8.418 8.210 0.421 0.123 0.456 18 T N 5.151 119.746 114.554 0.068 0.000 2.840 18 T HA 0.599 5.175 4.350 0.103 -0.164 0.287 18 T C -1.083 173.690 174.700 0.120 0.000 0.991 18 T CA -0.767 61.378 62.100 0.075 0.000 0.964 18 T CB 1.886 70.761 68.868 0.011 0.000 0.954 18 T HN 1.057 9.150 8.240 -0.053 0.115 0.438 19 K N 6.205 126.761 120.400 0.260 0.000 2.382 19 K HA -0.043 4.663 4.320 0.644 0.000 0.275 19 K C 1.005 177.687 176.600 0.138 0.000 1.009 19 K CA 0.227 56.723 56.287 0.347 0.000 0.970 19 K CB 0.194 32.829 32.500 0.225 0.000 0.934 19 K HN -0.172 8.192 8.250 0.190 0.000 0.479 20 D N 4.954 125.429 120.400 0.124 0.000 1.456 20 D HA -0.473 4.174 4.640 0.011 0.000 0.624 20 D C -0.493 175.820 176.300 0.021 0.000 0.666 20 D CA 3.052 57.080 54.000 0.046 0.000 1.743 20 D CB -0.049 40.783 40.800 0.054 0.000 0.405 20 D HN 0.194 8.692 8.370 0.214 0.000 0.243 21 E N 0.242 120.456 120.200 0.023 0.000 2.685 21 E HA 0.129 4.481 4.350 0.004 0.000 0.208 21 E C -0.829 175.777 176.600 0.010 0.000 0.996 21 E CA -0.774 55.632 56.400 0.010 0.000 1.054 21 E CB -0.333 29.370 29.700 0.005 0.000 1.075 21 E HN 0.017 8.395 8.360 0.030 0.000 0.460 22 G N 0.109 108.920 108.800 0.019 0.000 3.223 22 G HA2 0.171 4.132 3.960 0.002 0.000 0.198 22 G HA3 0.171 4.138 3.960 0.011 0.000 0.198 22 G C -0.805 174.096 174.900 0.003 0.000 1.980 22 G CA 0.241 45.346 45.100 0.009 0.000 0.828 22 G HN 0.091 8.207 8.290 0.034 0.195 0.680 23 G N -1.213 107.586 108.800 -0.002 0.000 3.259 23 G HA2 0.064 4.021 3.960 -0.006 0.000 0.178 23 G HA3 0.064 4.003 3.960 -0.035 0.000 0.178 23 G C -2.726 172.169 174.900 -0.009 0.000 1.129 23 G CA -0.164 44.927 45.100 -0.014 0.000 0.816 23 G HN -0.050 8.242 8.290 0.002 0.000 0.634 24 D N -1.864 118.504 120.400 -0.053 0.000 2.342 24 D HA 0.681 5.504 4.640 0.021 -0.170 0.243 24 D C -0.964 175.190 176.300 -0.242 0.000 1.019 24 D CA -1.303 52.663 54.000 -0.057 0.000 0.864 24 D CB 3.192 43.987 40.800 -0.008 0.000 1.315 24 D HN -0.235 8.087 8.370 -0.080 0.000 0.468 25 V N -0.241 119.574 119.914 -0.165 0.000 3.302 25 V HA 0.239 3.902 4.120 -0.762 0.000 0.304 25 V C -1.367 174.614 176.094 -0.188 0.000 1.209 25 V CA -2.108 59.978 62.300 -0.357 0.000 1.032 25 V CB 3.805 35.598 31.823 -0.049 0.000 1.219 25 V HN 0.974 9.042 8.190 0.037 0.144 0.469 26 F N -1.187 118.851 119.950 0.145 0.000 2.620 26 F HA 0.622 5.574 4.527 0.509 -0.120 0.320 26 F C -1.569 174.338 175.800 0.179 0.000 1.069 26 F CA -2.415 55.733 58.000 0.247 0.000 0.953 26 F CB 3.890 42.981 39.000 0.152 0.000 1.322 26 F HN -0.457 7.775 8.300 -0.113 0.000 0.479 27 V N -5.197 114.923 119.914 0.344 0.000 3.012 27 V HA 0.517 4.919 4.120 0.220 -0.151 0.307 27 V C -1.774 174.503 176.094 0.305 0.000 1.166 27 V CA -2.159 60.282 62.300 0.235 0.000 0.974 27 V CB 3.634 35.588 31.823 0.218 0.000 1.040 27 V HN 0.356 8.728 8.190 0.303 0.000 0.428 28 H N 7.486 126.651 119.070 0.157 0.000 2.406 28 H HA 0.153 5.055 4.556 0.576 0.000 0.304 28 H C -0.413 175.046 175.328 0.217 0.000 1.042 28 H CA 1.468 57.630 56.048 0.188 0.000 1.360 28 H CB 2.548 32.154 29.762 -0.260 0.000 1.448 28 H HN 0.938 9.579 8.280 0.221 -0.228 0.553 29 W N -8.138 113.266 121.300 0.174 0.000 0.470 29 W HA 0.009 4.788 4.660 0.060 -0.083 0.131 29 W C -2.021 174.516 176.519 0.029 0.000 0.584 29 W CA 0.193 57.556 57.345 0.029 0.000 0.132 29 W CB -0.775 28.609 29.460 -0.126 0.000 0.625 29 W HN -0.051 8.130 8.180 0.000 0.000 0.301 30 S N 1.162 116.637 115.700 -0.376 0.000 2.588 30 S HA 0.182 4.699 4.470 0.078 0.000 0.245 30 S C -0.419 174.081 174.600 -0.166 0.000 1.021 30 S CA -0.499 57.517 58.200 -0.306 0.000 1.006 30 S CB -0.225 62.459 63.200 -0.860 0.000 0.830 30 S HN -0.027 7.892 8.310 -0.651 0.000 0.468 31 A N -0.635 122.158 122.820 -0.044 0.000 2.141 31 A HA 0.389 4.830 4.320 -0.087 -0.173 0.201 31 A C -1.856 175.789 177.584 0.102 0.000 1.344 31 A CA 0.197 52.234 52.037 -0.000 0.000 0.971 31 A CB 2.516 21.542 19.000 0.042 0.000 1.035 31 A HN -0.040 8.035 8.150 0.021 0.087 0.480 32 I N -3.598 117.072 120.570 0.167 0.000 2.802 32 I HA 0.338 4.775 4.170 0.181 -0.159 0.307 32 I C -1.754 174.498 176.117 0.226 0.000 1.232 32 I CA -1.183 60.249 61.300 0.220 0.000 1.060 32 I CB -0.927 37.282 38.000 0.348 0.000 1.866 32 I HN -0.444 7.868 8.210 0.171 0.000 0.568 33 E N 2.061 122.366 120.200 0.174 0.000 2.683 33 E HA 0.206 4.672 4.350 0.193 0.000 0.224 33 E C -1.777 174.904 176.600 0.135 0.000 1.046 33 E CA -0.860 55.644 56.400 0.172 0.000 0.811 33 E CB 0.101 29.914 29.700 0.188 0.000 1.296 33 E HN -0.519 7.854 8.360 0.139 0.070 0.421 34 M N 2.495 122.173 119.600 0.130 0.000 2.819 34 M HA 0.218 4.764 4.480 0.110 0.000 0.300 34 M C -1.319 175.046 176.300 0.108 0.000 1.237 34 M CA -0.839 54.529 55.300 0.113 0.000 0.813 34 M CB 2.410 35.073 32.600 0.105 0.000 1.755 34 M HN -0.272 8.102 8.290 0.140 0.000 0.484 35 E N -1.362 118.897 120.200 0.098 0.000 2.734 35 E HA 0.166 4.571 4.350 0.090 0.000 0.211 35 E C -0.918 175.736 176.600 0.090 0.000 0.991 35 E CA -0.387 56.066 56.400 0.088 0.000 1.065 35 E CB 0.717 30.459 29.700 0.071 0.000 1.047 35 E HN 0.243 8.660 8.360 0.095 0.000 0.470 36 G N 0.527 109.395 108.800 0.114 0.000 2.834 36 G HA2 0.114 4.131 3.960 0.094 0.000 0.204 36 G HA3 0.114 4.148 3.960 0.124 0.000 0.204 36 G C -1.334 173.697 174.900 0.218 0.000 1.176 36 G CA 0.032 45.209 45.100 0.128 0.000 0.818 36 G HN -0.130 8.171 8.290 0.121 0.061 0.638 37 F N 1.553 121.512 119.950 0.014 0.000 3.483 37 F HA 0.208 4.732 4.527 -0.005 0.000 0.393 37 F C -2.052 173.742 175.800 -0.010 0.000 1.240 37 F CA -0.245 57.752 58.000 -0.004 0.000 1.320 37 F CB 0.831 39.822 39.000 -0.015 0.000 1.965 37 F HN -0.382 8.042 8.300 0.208 0.000 0.715 38 K N 6.619 127.051 120.400 0.053 0.000 2.397 38 K HA 0.294 4.447 4.320 -0.278 0.000 0.253 38 K C -1.671 174.817 176.600 -0.187 0.000 0.932 38 K CA -0.426 55.790 56.287 -0.119 0.000 0.795 38 K CB 1.071 33.603 32.500 0.052 0.000 1.159 38 K HN -0.007 8.380 8.250 0.227 0.000 0.424 39 T N -0.763 113.489 114.554 -0.503 0.000 3.408 39 T HA -0.018 3.764 4.350 -0.947 0.000 0.274 39 T C -1.425 172.276 174.700 -1.665 0.000 0.839 39 T CA -0.754 60.796 62.100 -0.916 0.000 0.881 39 T CB 1.469 70.078 68.868 -0.432 0.000 1.210 39 T HN 0.032 7.955 8.240 -0.528 0.000 0.644 40 L N 0.051 120.742 121.223 -0.886 0.000 2.883 40 L HA -0.288 3.826 4.340 -0.377 0.000 0.559 40 L C 0.105 176.719 176.870 -0.427 0.000 1.001 40 L CA 1.004 55.510 54.840 -0.557 0.000 1.291 40 L CB -0.772 41.124 42.059 -0.271 0.000 1.557 40 L HN -0.150 7.656 8.230 -0.707 0.000 0.761 41 K N 3.090 123.333 120.400 -0.262 0.000 2.487 41 K HA -0.211 4.027 4.320 -0.138 0.000 0.192 41 K C -0.115 176.421 176.600 -0.106 0.000 1.027 41 K CA 0.658 56.854 56.287 -0.151 0.000 1.054 41 K CB 0.190 32.621 32.500 -0.115 0.000 0.824 41 K HN 0.146 8.237 8.250 -0.265 0.000 0.510 42 E N -7.194 112.943 120.200 -0.106 0.000 4.028 42 E HA -0.298 3.995 4.350 -0.095 0.000 0.343 42 E C -1.162 175.297 176.600 -0.235 0.000 0.700 42 E CA 1.048 57.364 56.400 -0.139 0.000 1.288 42 E CB -1.908 27.723 29.700 -0.117 0.000 1.677 42 E HN -0.131 8.082 8.360 -0.118 0.076 0.424 43 G N -4.663 104.030 108.800 -0.177 0.000 4.921 43 G HA2 0.141 4.115 3.960 -0.197 0.000 0.248 43 G HA3 0.141 4.008 3.960 -0.156 0.000 0.248 43 G C -1.260 173.562 174.900 -0.131 0.000 1.026 43 G CA 0.042 45.041 45.100 -0.168 0.000 0.825 43 G HN -0.077 8.040 8.290 -0.149 0.084 0.538 44 Q N -1.789 117.928 119.800 -0.138 0.000 3.177 44 Q HA 0.250 4.526 4.340 -0.106 0.000 0.339 44 Q C -2.327 173.587 176.000 -0.144 0.000 0.912 44 Q CA -1.840 53.887 55.803 -0.126 0.000 0.818 44 Q CB 3.942 32.603 28.738 -0.128 0.000 1.448 44 Q HN -0.782 7.397 8.270 -0.152 0.000 0.489 45 V N -0.276 119.552 119.914 -0.142 0.000 2.495 45 V HA 0.280 4.354 4.120 -0.196 -0.071 0.298 45 V C -1.492 174.488 176.094 -0.191 0.000 1.031 45 V CA -0.997 61.204 62.300 -0.164 0.000 0.871 45 V CB 2.086 33.840 31.823 -0.114 0.000 0.988 45 V HN -0.181 7.935 8.190 -0.124 0.000 0.432 46 V N 5.493 125.240 119.914 -0.279 0.000 3.177 46 V HA 0.147 4.229 4.120 -0.193 -0.078 0.319 46 V C -1.605 174.355 176.094 -0.223 0.000 1.125 46 V CA -2.414 59.724 62.300 -0.271 0.000 1.029 46 V CB 3.254 34.864 31.823 -0.354 0.000 1.119 46 V HN 0.334 8.178 8.190 -0.363 0.128 0.452 47 E N 3.309 123.452 120.200 -0.095 0.000 2.183 47 E HA 0.363 4.766 4.350 0.035 -0.033 0.250 47 E C -1.563 175.151 176.600 0.190 0.000 0.901 47 E CA -1.114 55.305 56.400 0.031 0.000 0.741 47 E CB 0.331 30.047 29.700 0.027 0.000 1.182 47 E HN -0.200 7.994 8.360 -0.080 0.118 0.425 48 F N 1.340 121.304 119.950 0.024 0.000 2.726 48 F HA 1.051 5.777 4.527 0.080 -0.151 0.324 48 F C -2.415 173.411 175.800 0.043 0.000 1.140 48 F CA -4.052 53.979 58.000 0.051 0.000 0.964 48 F CB 2.884 41.916 39.000 0.054 0.000 1.399 48 F HN -0.337 8.323 8.300 0.545 -0.033 0.491 49 E N -2.539 117.628 120.200 -0.054 0.000 2.369 49 E HA 0.304 4.492 4.350 -0.269 0.000 0.270 49 E C -1.970 174.384 176.600 -0.410 0.000 0.909 49 E CA -2.614 53.651 56.400 -0.224 0.000 0.775 49 E CB 4.067 33.753 29.700 -0.022 0.000 1.270 49 E HN -0.145 8.261 8.360 0.077 0.000 0.445 50 I N 1.496 121.850 120.570 -0.361 0.000 2.686 50 I HA 0.590 4.800 4.170 -0.281 -0.209 0.295 50 I C -0.877 175.134 176.117 -0.177 0.000 1.114 50 I CA -1.475 59.635 61.300 -0.316 0.000 1.038 50 I CB 3.100 40.849 38.000 -0.418 0.000 1.238 50 I HN 0.074 8.114 8.210 -0.283 0.000 0.420 51 Q N 3.950 123.670 119.800 -0.132 0.000 2.323 51 Q HA 0.370 4.658 4.340 -0.086 0.000 0.271 51 Q C -1.438 174.514 176.000 -0.079 0.000 1.048 51 Q CA -1.150 54.600 55.803 -0.089 0.000 0.792 51 Q CB 4.103 32.803 28.738 -0.064 0.000 1.280 51 Q HN 0.156 8.345 8.270 -0.135 0.000 0.441 52 E N 2.858 123.018 120.200 -0.068 0.000 2.187 52 E HA 0.208 4.526 4.350 -0.053 0.000 0.268 52 E C -1.413 175.164 176.600 -0.039 0.000 0.896 52 E CA -1.056 55.311 56.400 -0.055 0.000 0.766 52 E CB 1.197 30.860 29.700 -0.062 0.000 1.142 52 E HN 0.256 8.577 8.360 -0.065 0.000 0.408 53 G N 4.547 113.329 108.800 -0.029 0.000 3.364 53 G HA2 0.088 4.034 3.960 -0.023 0.000 0.191 53 G HA3 0.088 4.035 3.960 -0.022 0.000 0.191 53 G C 0.034 174.925 174.900 -0.015 0.000 1.352 53 G CA -0.000 45.087 45.100 -0.022 0.000 0.758 53 G HN 0.168 8.442 8.290 -0.027 0.000 0.730 54 K N -1.023 119.370 120.400 -0.012 0.000 2.211 54 K HA 0.023 4.339 4.320 -0.007 0.000 0.203 54 K C 0.812 177.411 176.600 -0.002 0.000 1.050 54 K CA 0.814 57.097 56.287 -0.007 0.000 0.945 54 K CB 0.033 32.529 32.500 -0.007 0.000 0.732 54 K HN -0.007 8.235 8.250 -0.014 0.000 0.451 55 K N -1.185 119.215 120.400 -0.000 0.000 3.862 55 K HA 0.208 4.537 4.320 0.015 0.000 0.243 55 K C 0.334 176.950 176.600 0.027 0.000 1.020 55 K CA -0.334 55.962 56.287 0.014 0.000 1.799 55 K CB -0.154 32.353 32.500 0.013 0.000 2.987 55 K HN -0.220 7.995 8.250 -0.006 0.031 0.818 56 G N 0.191 109.028 108.800 0.062 0.000 2.537 56 G HA2 0.264 4.233 3.960 0.016 0.000 0.323 56 G HA3 0.264 4.310 3.960 0.144 0.000 0.323 56 G C -2.431 172.471 174.900 0.002 0.000 1.207 56 G CA -1.453 43.682 45.100 0.058 0.000 0.976 56 G HN -0.159 8.179 8.290 0.080 0.000 0.487 57 P HA 0.026 4.542 4.420 -0.098 -0.155 0.276 57 P C -1.932 175.279 177.300 -0.148 0.000 1.243 57 P CA -0.595 62.425 63.100 -0.133 0.000 0.768 57 P CB 0.486 32.079 31.700 -0.178 0.000 0.856 58 Q N 4.250 123.999 119.800 -0.084 0.000 2.413 58 Q HA 0.433 4.889 4.340 -0.008 -0.121 0.276 58 Q C -1.585 174.374 176.000 -0.069 0.000 1.099 58 Q CA -2.183 53.606 55.803 -0.023 0.000 0.814 58 Q CB 4.762 33.531 28.738 0.052 0.000 1.379 58 Q HN -0.185 8.035 8.270 -0.084 0.000 0.436 59 A N 2.160 124.977 122.820 -0.004 0.000 2.488 59 A HA 0.450 4.916 4.320 -0.189 -0.259 0.249 59 A C -1.228 176.357 177.584 0.001 0.000 1.083 59 A CA 0.234 52.267 52.037 -0.006 0.000 0.768 59 A CB 0.780 19.927 19.000 0.245 0.000 1.017 59 A HN 0.443 8.644 8.150 0.085 0.000 0.496 60 A N 2.740 125.542 122.820 -0.029 0.000 2.070 60 A HA 0.205 4.466 4.320 -0.100 0.000 0.202 60 A C -0.941 176.560 177.584 -0.139 0.000 1.277 60 A CA 0.060 52.050 52.037 -0.078 0.000 0.872 60 A CB 2.274 21.232 19.000 -0.071 0.000 0.933 60 A HN 0.079 8.201 8.150 -0.047 0.000 0.475 61 H N -1.101 117.995 119.070 0.044 0.000 2.727 61 H HA 0.383 4.982 4.556 0.071 0.000 0.330 61 H C -2.335 173.085 175.328 0.154 0.000 0.986 61 H CA -0.165 55.931 56.048 0.078 0.000 1.251 61 H CB 2.533 32.328 29.762 0.055 0.000 1.493 61 H HN -0.679 7.687 8.280 0.144 0.000 0.515 62 V N 5.641 125.705 119.914 0.250 0.000 2.482 62 V HA 0.289 4.685 4.120 0.287 -0.104 0.295 62 V C -1.269 174.909 176.094 0.139 0.000 1.026 62 V CA -1.645 60.790 62.300 0.225 0.000 0.856 62 V CB 0.914 32.869 31.823 0.219 0.000 1.001 62 V HN 0.776 9.083 8.190 0.196 0.000 0.424 63 K N 6.492 126.947 120.400 0.092 0.000 2.312 63 K HA 0.478 4.811 4.320 0.022 0.000 0.236 63 K C -1.433 175.129 176.600 -0.063 0.000 1.079 63 K CA -2.051 54.250 56.287 0.023 0.000 0.900 63 K CB 2.871 35.396 32.500 0.042 0.000 1.297 63 K HN 0.312 8.525 8.250 0.109 0.103 0.498 64 V N 0.360 120.210 119.914 -0.107 0.000 2.769 64 V HA 0.100 4.110 4.120 -0.184 0.000 0.312 64 V C -1.650 174.377 176.094 -0.111 0.000 1.061 64 V CA -1.898 60.297 62.300 -0.175 0.000 0.931 64 V CB 2.236 33.848 31.823 -0.351 0.000 1.010 64 V HN 0.060 8.205 8.190 -0.075 0.000 0.433 65 V N 2.035 121.879 119.914 -0.116 0.000 3.203 65 V HA 0.511 4.602 4.120 -0.048 0.000 0.305 65 V C -2.652 173.396 176.094 -0.077 0.000 1.361 65 V CA -2.981 59.274 62.300 -0.075 0.000 1.066 65 V CB 3.393 35.178 31.823 -0.062 0.000 1.085 65 V HN 0.805 8.905 8.190 -0.150 0.000 0.456 66 E N 0.000 120.169 120.200 -0.052 0.000 2.725 66 E HA 0.000 4.312 4.350 -0.064 0.000 0.291 66 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 66 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 66 E HN 0.000 8.336 8.360 -0.039 0.000 0.440