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 1jic_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATVKFKYKGE EKQVDISKIK KVWRVGKMIS FTYDEGGGKT GRGAVSEKDA DATA SEQUENCE PKELLQMLEK QK 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 4.305 4.320 -0.025 0.000 0.244 1 A C 0.000 177.566 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 T N -0.390 114.148 114.554 -0.026 0.000 2.907 2 T HA 0.280 4.735 4.350 -0.032 -0.124 0.284 2 T C -0.239 174.447 174.700 -0.022 0.000 1.004 2 T CA -1.083 61.002 62.100 -0.026 0.000 1.063 2 T CB 1.843 70.699 68.868 -0.020 0.000 0.992 2 T HN -0.412 7.815 8.240 -0.022 0.000 0.483 3 V N 4.207 124.112 119.914 -0.014 0.000 2.347 3 V HA 0.112 4.231 4.120 -0.001 0.000 0.280 3 V C -1.306 174.842 176.094 0.091 0.000 1.021 3 V CA -0.752 61.556 62.300 0.013 0.000 0.847 3 V CB 1.105 32.899 31.823 -0.048 0.000 0.990 3 V HN 0.760 8.939 8.190 -0.019 0.000 0.444 4 K N 8.847 129.287 120.400 0.067 0.000 2.250 4 K HA 0.235 4.718 4.320 -0.002 -0.164 0.280 4 K C -0.848 175.823 176.600 0.118 0.000 1.098 4 K CA -0.423 55.890 56.287 0.043 0.000 0.916 4 K CB -0.219 32.281 32.500 0.000 0.000 1.209 4 K HN 0.412 8.687 8.250 0.041 0.000 0.461 5 F N 3.152 123.118 119.950 0.027 0.000 2.458 5 F HA 0.450 5.012 4.527 0.060 0.000 0.336 5 F C -1.471 174.376 175.800 0.077 0.000 1.114 5 F CA -3.166 54.875 58.000 0.067 0.000 0.987 5 F CB 1.999 41.078 39.000 0.131 0.000 1.130 5 F HN 0.378 8.671 8.300 -0.011 0.000 0.458 6 K N 4.845 125.323 120.400 0.131 0.000 2.326 6 K HA -0.140 4.170 4.320 -0.016 0.000 0.275 6 K C -1.926 174.779 176.600 0.174 0.000 1.018 6 K CA -0.059 56.271 56.287 0.072 0.000 0.962 6 K CB 0.009 32.549 32.500 0.066 0.000 0.953 6 K HN 0.339 8.707 8.250 0.197 0.000 0.475 7 Y N 7.413 127.688 120.300 -0.041 0.000 2.837 7 Y HA 0.097 4.702 4.550 0.091 0.000 0.212 7 Y C 0.160 176.068 175.900 0.012 0.000 0.997 7 Y CA 1.246 59.348 58.100 0.004 0.000 1.530 7 Y CB 2.104 40.521 38.460 -0.072 0.000 1.272 7 Y HN -0.198 8.150 8.280 0.113 0.000 0.480 8 K N -1.061 119.367 120.400 0.046 0.000 4.224 8 K HA 0.221 4.507 4.320 -0.057 0.000 0.207 8 K C 0.350 176.965 176.600 0.025 0.000 1.175 8 K CA -0.331 55.946 56.287 -0.017 0.000 1.769 8 K CB 0.961 33.440 32.500 -0.035 0.000 2.478 8 K HN -0.111 8.283 8.250 0.239 0.000 0.507 9 G N 1.552 110.372 108.800 0.033 0.000 4.178 9 G HA2 0.138 4.108 3.960 0.016 0.000 0.287 9 G HA3 0.138 4.108 3.960 0.016 0.000 0.287 9 G C -1.825 173.089 174.900 0.024 0.000 1.293 9 G CA -0.005 45.109 45.100 0.023 0.000 1.393 9 G HN -0.140 8.176 8.290 0.042 0.000 0.623 10 E N -0.297 119.923 120.200 0.032 0.000 2.334 10 E HA 0.079 4.415 4.350 -0.023 0.000 0.280 10 E C -1.958 174.607 176.600 -0.058 0.000 0.899 10 E CA -0.140 56.256 56.400 -0.005 0.000 0.813 10 E CB 2.718 32.423 29.700 0.009 0.000 1.318 10 E HN -0.311 8.009 8.360 0.054 0.073 0.399 11 E N 6.138 126.280 120.200 -0.097 0.000 2.081 11 E HA 0.048 4.434 4.350 -0.179 -0.143 0.281 11 E C -0.622 175.830 176.600 -0.248 0.000 0.986 11 E CA -0.495 55.813 56.400 -0.154 0.000 0.796 11 E CB 0.705 30.357 29.700 -0.081 0.000 1.085 11 E HN 0.217 8.534 8.360 -0.072 0.000 0.398 12 K N 6.258 126.366 120.400 -0.486 0.000 2.211 12 K HA 0.243 4.356 4.320 -0.344 0.000 0.275 12 K C -1.166 175.209 176.600 -0.376 0.000 1.024 12 K CA -1.933 54.027 56.287 -0.544 0.000 0.887 12 K CB 1.255 33.200 32.500 -0.924 0.000 1.084 12 K HN 0.255 8.119 8.250 -0.643 0.000 0.463 13 Q N 5.649 125.340 119.800 -0.181 0.000 2.322 13 Q HA 0.186 4.663 4.340 -0.038 -0.160 0.256 13 Q C -1.165 174.812 176.000 -0.040 0.000 0.960 13 Q CA -0.393 55.367 55.803 -0.073 0.000 0.934 13 Q CB 0.848 29.549 28.738 -0.062 0.000 1.200 13 Q HN 0.360 8.523 8.270 -0.179 0.000 0.435 14 V N 8.410 128.331 119.914 0.012 0.000 2.656 14 V HA 0.336 4.421 4.120 -0.059 0.000 0.307 14 V C -2.046 174.025 176.094 -0.039 0.000 1.051 14 V CA -2.426 59.853 62.300 -0.034 0.000 0.893 14 V CB 3.751 35.522 31.823 -0.086 0.000 0.999 14 V HN 0.527 8.751 8.190 0.057 0.000 0.426 15 D N 7.991 128.370 120.400 -0.035 0.000 2.341 15 D HA 0.038 4.661 4.640 -0.029 0.000 0.245 15 D C -0.301 175.976 176.300 -0.038 0.000 1.106 15 D CA 1.351 55.335 54.000 -0.026 0.000 0.905 15 D CB 0.750 41.547 40.800 -0.005 0.000 1.202 15 D HN 0.311 8.663 8.370 -0.031 0.000 0.426 16 I N 2.878 123.420 120.570 -0.046 0.000 2.226 16 I HA -0.302 3.811 4.170 -0.095 0.000 0.245 16 I C 1.532 177.635 176.117 -0.024 0.000 1.100 16 I CA 3.357 64.623 61.300 -0.057 0.000 1.374 16 I CB 0.297 38.262 38.000 -0.060 0.000 1.057 16 I HN -0.294 7.893 8.210 -0.039 0.000 0.413 17 S N -0.350 115.347 115.700 -0.005 0.000 2.400 17 S HA -0.287 4.189 4.470 0.011 0.000 0.232 17 S C 0.826 175.448 174.600 0.037 0.000 1.025 17 S CA 2.356 60.564 58.200 0.013 0.000 0.993 17 S CB -0.350 62.858 63.200 0.013 0.000 0.808 17 S HN 0.332 8.636 8.310 -0.009 0.000 0.478 18 K N -0.872 119.558 120.400 0.051 0.000 2.525 18 K HA -0.041 4.336 4.320 0.095 0.000 0.192 18 K C -0.994 175.699 176.600 0.155 0.000 1.029 18 K CA 0.125 56.472 56.287 0.101 0.000 1.029 18 K CB -0.017 32.553 32.500 0.117 0.000 0.814 18 K HN -0.520 7.750 8.250 0.033 0.000 0.503 19 I N -0.375 120.264 120.570 0.115 0.000 2.347 19 I HA -0.224 4.123 4.170 0.295 0.000 0.294 19 I C -0.634 175.565 176.117 0.137 0.000 1.090 19 I CA 0.815 62.208 61.300 0.156 0.000 1.314 19 I CB -0.678 37.329 38.000 0.012 0.000 1.423 19 I HN -0.828 7.351 8.210 0.056 0.065 0.503 20 K N 8.180 128.684 120.400 0.173 0.000 2.044 20 K HA -0.146 4.236 4.320 0.102 0.000 0.204 20 K C 0.396 177.083 176.600 0.144 0.000 1.049 20 K CA 1.785 58.151 56.287 0.132 0.000 0.945 20 K CB 0.989 33.557 32.500 0.114 0.000 0.724 20 K HN 0.081 8.466 8.250 0.225 0.000 0.440 21 K N -1.790 118.740 120.400 0.216 0.000 2.507 21 K HA 0.219 4.660 4.320 0.201 0.000 0.251 21 K C -2.583 174.258 176.600 0.401 0.000 0.943 21 K CA -0.701 55.750 56.287 0.274 0.000 0.794 21 K CB 2.830 35.486 32.500 0.261 0.000 1.188 21 K HN -0.529 7.870 8.250 0.249 0.000 0.428 22 V N 4.668 124.774 119.914 0.320 0.000 2.604 22 V HA 0.494 4.725 4.120 0.184 0.000 0.305 22 V C -1.118 175.184 176.094 0.346 0.000 1.043 22 V CA -2.264 60.177 62.300 0.235 0.000 0.888 22 V CB 2.586 34.435 31.823 0.043 0.000 0.995 22 V HN 0.228 8.565 8.190 0.246 0.000 0.429 23 W N 5.880 127.221 121.300 0.068 0.000 3.097 23 W HA 0.440 5.119 4.660 0.031 0.000 0.335 23 W C -2.560 173.986 176.519 0.045 0.000 1.114 23 W CA -1.773 55.598 57.345 0.044 0.000 1.231 23 W CB 2.053 31.534 29.460 0.035 0.000 1.388 23 W HN 0.269 8.352 8.180 -0.163 0.000 0.485 24 R N 4.412 124.998 120.500 0.143 0.000 2.248 24 R HA -0.025 4.303 4.340 -0.019 0.000 0.337 24 R C -0.656 175.720 176.300 0.125 0.000 1.106 24 R CA -0.090 56.047 56.100 0.062 0.000 0.959 24 R CB -0.609 29.718 30.300 0.045 0.000 1.075 24 R HN 0.143 8.530 8.270 0.194 0.000 0.480 25 V N 4.803 124.780 119.914 0.104 0.000 2.407 25 V HA -0.145 4.108 4.120 0.221 0.000 0.245 25 V C -0.364 175.781 176.094 0.086 0.000 1.041 25 V CA 1.320 63.712 62.300 0.154 0.000 1.040 25 V CB 0.639 32.573 31.823 0.185 0.000 0.671 25 V HN 0.179 8.367 8.190 -0.003 0.000 0.455 26 G N -1.075 107.754 108.800 0.048 0.000 2.838 26 G HA2 -0.025 3.957 3.960 0.037 0.000 0.118 26 G HA3 -0.025 3.957 3.960 0.037 0.000 0.118 26 G C -0.956 173.956 174.900 0.020 0.000 1.028 26 G CA 0.645 45.767 45.100 0.035 0.000 1.360 26 G HN -0.740 7.568 8.290 0.031 0.000 0.575 27 K N -0.255 120.155 120.400 0.016 0.000 2.217 27 K HA -0.081 4.244 4.320 0.009 0.000 0.202 27 K C -0.029 176.571 176.600 0.001 0.000 1.051 27 K CA 1.303 57.596 56.287 0.009 0.000 0.952 27 K CB 0.315 32.821 32.500 0.009 0.000 0.736 27 K HN 0.159 8.421 8.250 0.020 0.000 0.453 28 M N -4.535 115.061 119.600 -0.007 0.000 2.777 28 M HA 0.156 4.624 4.480 -0.019 0.000 0.307 28 M C -1.659 174.607 176.300 -0.057 0.000 1.228 28 M CA -0.761 54.523 55.300 -0.028 0.000 0.871 28 M CB 4.571 37.150 32.600 -0.036 0.000 1.721 28 M HN -0.889 7.401 8.290 0.001 0.000 0.487 29 I N -0.078 120.442 120.570 -0.084 0.000 2.466 29 I HA 0.360 4.552 4.170 -0.178 -0.129 0.279 29 I C -1.222 174.763 176.117 -0.220 0.000 1.033 29 I CA -0.775 60.441 61.300 -0.141 0.000 1.123 29 I CB 1.488 39.441 38.000 -0.077 0.000 1.237 29 I HN 0.062 8.237 8.210 -0.058 0.000 0.460 30 S N 7.008 122.368 115.700 -0.567 0.000 2.554 30 S HA 0.391 4.678 4.470 -0.495 -0.114 0.278 30 S C -1.296 172.630 174.600 -1.123 0.000 1.242 30 S CA -1.063 56.646 58.200 -0.819 0.000 1.051 30 S CB 1.662 64.341 63.200 -0.868 0.000 0.986 30 S HN -0.251 7.657 8.310 -0.669 0.000 0.502 31 F N 0.579 120.060 119.950 -0.782 0.000 2.596 31 F HA 0.864 5.261 4.527 -0.475 -0.155 0.311 31 F C -1.905 173.830 175.800 -0.107 0.000 1.116 31 F CA -2.284 55.468 58.000 -0.414 0.000 0.957 31 F CB 3.558 42.428 39.000 -0.218 0.000 1.250 31 F HN 0.403 8.250 8.300 -0.755 0.000 0.444 32 T N 1.940 116.631 114.554 0.229 0.000 2.781 32 T HA 0.431 4.866 4.350 -0.076 -0.131 0.305 32 T C -0.540 174.276 174.700 0.194 0.000 1.001 32 T CA -1.418 60.755 62.100 0.123 0.000 0.950 32 T CB 0.258 69.228 68.868 0.170 0.000 0.955 32 T HN 0.529 9.004 8.240 0.392 0.000 0.471 33 Y N 3.675 124.058 120.300 0.140 0.000 2.323 33 Y HA 0.498 5.259 4.550 0.156 -0.118 0.331 33 Y C -2.252 173.702 175.900 0.091 0.000 1.092 33 Y CA -2.790 55.400 58.100 0.150 0.000 1.150 33 Y CB 1.562 40.146 38.460 0.206 0.000 1.200 33 Y HN 0.398 8.551 8.280 -0.211 0.000 0.472 34 D N 2.217 122.719 120.400 0.169 0.000 2.283 34 D HA 0.020 4.664 4.640 0.008 0.000 0.248 34 D C -0.225 176.181 176.300 0.177 0.000 1.072 34 D CA 0.615 54.673 54.000 0.097 0.000 0.929 34 D CB 2.795 43.639 40.800 0.074 0.000 1.182 34 D HN -0.306 8.198 8.370 0.223 0.000 0.433 35 E N 2.515 122.784 120.200 0.116 0.000 2.653 35 E HA 0.277 4.725 4.350 0.163 0.000 0.218 35 E C -0.503 176.144 176.600 0.080 0.000 0.911 35 E CA -0.405 56.078 56.400 0.138 0.000 1.355 35 E CB 2.492 32.306 29.700 0.190 0.000 1.314 35 E HN -0.219 8.176 8.360 0.059 0.000 0.686 36 G N 0.601 109.433 108.800 0.053 0.000 3.078 36 G HA2 0.135 4.118 3.960 0.039 0.000 0.131 36 G HA3 0.135 4.115 3.960 0.034 0.000 0.131 36 G C -0.966 173.951 174.900 0.027 0.000 1.219 36 G CA 0.566 45.688 45.100 0.037 0.000 1.319 36 G HN -0.776 7.700 8.290 0.048 -0.156 0.653 37 G N 1.286 110.098 108.800 0.020 0.000 3.343 37 G HA2 0.047 4.016 3.960 0.016 0.000 0.279 37 G HA3 0.047 4.014 3.960 0.013 0.000 0.279 37 G C -0.153 174.754 174.900 0.011 0.000 0.919 37 G CA -0.938 44.171 45.100 0.015 0.000 1.812 37 G HN 0.013 8.315 8.290 0.020 0.000 0.584 38 G N 2.389 111.196 108.800 0.012 0.000 2.333 38 G HA2 -0.359 3.606 3.960 0.009 0.000 0.296 38 G HA3 -0.359 3.604 3.960 0.006 0.000 0.296 38 G C -0.503 174.397 174.900 -0.000 0.000 1.059 38 G CA 0.279 45.383 45.100 0.007 0.000 1.050 38 G HN -0.463 7.784 8.290 0.017 0.054 0.508 39 K N 0.061 120.459 120.400 -0.003 0.000 2.705 39 K HA 0.220 4.529 4.320 -0.019 0.000 0.238 39 K C -1.423 175.152 176.600 -0.041 0.000 0.996 39 K CA -1.315 54.962 56.287 -0.016 0.000 1.007 39 K CB 0.979 33.474 32.500 -0.008 0.000 1.206 39 K HN -0.420 7.833 8.250 0.004 0.000 0.488 40 T N 4.783 119.297 114.554 -0.066 0.000 2.743 40 T HA 0.128 4.492 4.350 -0.138 -0.097 0.293 40 T C 0.455 175.013 174.700 -0.236 0.000 0.945 40 T CA -0.524 61.497 62.100 -0.132 0.000 1.030 40 T CB 0.784 69.604 68.868 -0.079 0.000 0.912 40 T HN 0.165 8.377 8.240 -0.047 0.000 0.483 41 G N 5.115 113.628 108.800 -0.478 0.000 2.395 41 G HA2 0.213 3.982 3.960 -0.318 0.000 0.283 41 G HA3 0.213 3.820 3.960 -0.792 -0.122 0.283 41 G C -2.667 171.735 174.900 -0.831 0.000 1.178 41 G CA -0.735 43.981 45.100 -0.640 0.000 0.837 41 G HN 0.126 8.093 8.290 -0.538 0.000 0.518 42 R N 2.981 123.232 120.500 -0.416 0.000 2.288 42 R HA 0.489 4.753 4.340 -0.368 -0.145 0.326 42 R C -0.153 175.949 176.300 -0.330 0.000 0.959 42 R CA -0.973 54.933 56.100 -0.324 0.000 0.834 42 R CB 1.230 31.440 30.300 -0.150 0.000 1.157 42 R HN 0.203 8.320 8.270 -0.255 0.000 0.470 43 G N 3.751 112.150 108.800 -0.669 0.000 2.601 43 G HA2 0.310 3.964 3.960 -0.511 0.000 0.317 43 G HA3 0.310 3.318 3.960 -1.586 0.000 0.317 43 G C -2.999 171.211 174.900 -1.150 0.000 1.246 43 G CA -1.794 42.689 45.100 -1.028 0.000 1.012 43 G HN 0.269 8.082 8.290 -0.795 0.000 0.494 44 A N -1.224 121.159 122.820 -0.728 0.000 2.574 44 A HA 0.677 4.976 4.320 -0.280 -0.148 0.297 44 A C -1.891 175.694 177.584 0.003 0.000 1.062 44 A CA -0.653 51.214 52.037 -0.284 0.000 0.686 44 A CB 3.416 22.306 19.000 -0.184 0.000 1.285 44 A HN 0.096 7.843 8.150 -0.671 0.000 0.403 45 V N 1.939 121.908 119.914 0.092 0.000 2.668 45 V HA 0.294 4.480 4.120 0.109 0.000 0.304 45 V C -1.586 174.528 176.094 0.034 0.000 1.071 45 V CA -1.535 60.825 62.300 0.100 0.000 0.894 45 V CB 4.054 35.951 31.823 0.124 0.000 1.008 45 V HN 0.264 8.485 8.190 0.053 0.000 0.425 46 S N 7.817 123.535 115.700 0.030 0.000 2.617 46 S HA 0.033 4.505 4.470 0.003 0.000 0.259 46 S C 0.967 175.569 174.600 0.005 0.000 1.301 46 S CA 0.719 58.927 58.200 0.012 0.000 0.984 46 S CB 0.980 64.191 63.200 0.017 0.000 0.954 46 S HN 0.305 8.784 8.310 0.049 -0.139 0.572 47 E N 2.856 123.057 120.200 0.001 0.000 2.028 47 E HA -0.293 4.053 4.350 -0.006 0.000 0.191 47 E C 1.901 178.501 176.600 -0.000 0.000 0.988 47 E CA 2.806 59.205 56.400 -0.001 0.000 0.799 47 E CB -0.203 29.498 29.700 0.001 0.000 0.755 47 E HN 0.156 8.518 8.360 0.003 0.000 0.447 48 K N -2.197 118.205 120.400 0.004 0.000 2.097 48 K HA -0.329 3.992 4.320 0.002 0.000 0.206 48 K C 1.234 177.838 176.600 0.006 0.000 1.049 48 K CA 2.693 58.983 56.287 0.004 0.000 0.933 48 K CB -0.332 32.171 32.500 0.006 0.000 0.717 48 K HN 0.054 8.307 8.250 0.005 0.000 0.442 49 D N -2.769 117.639 120.400 0.012 0.000 2.117 49 D HA -0.137 4.515 4.640 0.021 0.000 0.197 49 D C -0.003 176.304 176.300 0.012 0.000 0.987 49 D CA 1.304 55.316 54.000 0.020 0.000 0.829 49 D CB 0.138 40.960 40.800 0.036 0.000 0.961 49 D HN -0.482 7.895 8.370 0.013 0.000 0.460 50 A N 0.296 123.115 122.820 -0.002 0.000 2.444 50 A HA 0.088 4.392 4.320 -0.027 0.000 0.273 50 A C -1.315 176.256 177.584 -0.022 0.000 1.136 50 A CA -2.111 49.912 52.037 -0.023 0.000 0.799 50 A CB 0.376 19.351 19.000 -0.041 0.000 1.081 50 A HN -0.546 7.603 8.150 -0.000 0.000 0.509 51 P HA 0.060 4.473 4.420 -0.012 0.000 0.211 51 P C -0.413 176.875 177.300 -0.021 0.000 1.188 51 P CA 1.261 64.350 63.100 -0.018 0.000 0.904 51 P CB 0.870 32.560 31.700 -0.016 0.000 0.765 52 K N -3.429 116.955 120.400 -0.027 0.000 3.019 52 K HA 0.055 4.363 4.320 -0.021 0.000 0.192 52 K C 1.018 177.600 176.600 -0.030 0.000 1.680 52 K CA 0.678 56.951 56.287 -0.024 0.000 1.375 52 K CB 0.748 33.237 32.500 -0.018 0.000 1.968 52 K HN -0.414 7.816 8.250 -0.033 0.000 0.624 53 E N 0.342 120.519 120.200 -0.037 0.000 2.038 53 E HA -0.378 3.954 4.350 -0.030 0.000 0.195 53 E C 2.109 178.681 176.600 -0.047 0.000 1.000 53 E CA 3.035 59.411 56.400 -0.040 0.000 0.803 53 E CB -0.242 29.431 29.700 -0.045 0.000 0.750 53 E HN 0.139 8.477 8.360 -0.037 0.000 0.448 54 L N -2.080 119.103 121.223 -0.067 0.000 2.141 54 L HA -0.237 4.063 4.340 -0.066 0.000 0.209 54 L C 2.145 178.987 176.870 -0.047 0.000 1.094 54 L CA 2.260 57.056 54.840 -0.073 0.000 0.763 54 L CB -0.664 41.321 42.059 -0.124 0.000 0.908 54 L HN -0.275 7.909 8.230 -0.076 0.000 0.437 55 L N -2.695 118.505 121.223 -0.039 0.000 2.093 55 L HA -0.405 3.923 4.340 -0.020 0.000 0.208 55 L C 2.276 179.138 176.870 -0.014 0.000 1.085 55 L CA 2.181 57.007 54.840 -0.023 0.000 0.755 55 L CB -0.624 41.423 42.059 -0.020 0.000 0.904 55 L HN -0.532 7.671 8.230 -0.045 0.000 0.435 56 Q N -2.680 117.111 119.800 -0.016 0.000 2.124 56 Q HA -0.388 3.947 4.340 -0.007 0.000 0.202 56 Q C 2.515 178.511 176.000 -0.007 0.000 0.977 56 Q CA 2.797 58.594 55.803 -0.010 0.000 0.850 56 Q CB -0.026 28.705 28.738 -0.011 0.000 0.901 56 Q HN -0.646 7.611 8.270 -0.021 0.000 0.429 57 M N -1.640 117.955 119.600 -0.008 0.000 2.067 57 M HA -0.313 4.307 4.480 -0.002 -0.141 0.260 57 M C 2.244 178.547 176.300 0.004 0.000 1.069 57 M CA 3.606 58.904 55.300 -0.003 0.000 1.117 57 M CB 0.306 32.903 32.600 -0.005 0.000 1.334 57 M HN -0.653 7.628 8.290 -0.014 0.000 0.407 58 L N -5.083 116.144 121.223 0.007 0.000 2.291 58 L HA -0.182 4.170 4.340 0.019 0.000 0.214 58 L C 1.221 178.099 176.870 0.014 0.000 1.120 58 L CA 1.075 55.925 54.840 0.016 0.000 0.799 58 L CB -0.059 42.015 42.059 0.025 0.000 0.925 58 L HN -0.463 7.768 8.230 0.002 0.000 0.446 59 E N -2.908 117.298 120.200 0.009 0.000 3.388 59 E HA 0.113 4.469 4.350 0.010 0.000 0.214 59 E C -0.661 175.943 176.600 0.005 0.000 1.040 59 E CA -0.352 56.053 56.400 0.008 0.000 1.327 59 E CB 0.159 29.864 29.700 0.008 0.000 1.243 59 E HN -0.341 7.984 8.360 0.005 0.038 0.444 60 K N -1.282 119.121 120.400 0.005 0.000 3.179 60 K HA 0.130 4.453 4.320 0.004 0.000 0.217 60 K C 0.736 177.338 176.600 0.003 0.000 2.086 60 K CA 0.719 57.008 56.287 0.003 0.000 1.488 60 K CB 0.495 32.995 32.500 0.001 0.000 2.388 60 K HN -0.396 7.858 8.250 0.006 0.000 0.586 61 Q N -0.434 119.368 119.800 0.003 0.000 1.864 61 Q HA -0.119 4.223 4.340 0.002 0.000 0.219 61 Q C 0.797 176.800 176.000 0.005 0.000 0.975 61 Q CA 1.809 57.613 55.803 0.003 0.000 0.862 61 Q CB 1.022 29.761 28.738 0.002 0.000 0.913 61 Q HN -0.039 8.233 8.270 0.003 0.000 0.431 62 K N 0.000 120.404 120.400 0.007 0.000 0.000 62 K HA 0.000 4.325 4.320 0.008 0.000 0.000 62 K CA 0.000 56.292 56.287 0.008 0.000 0.000 62 K CB 0.000 32.504 32.500 0.007 0.000 0.000 62 K HN 0.000 8.254 8.250 0.007 0.000 0.000