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 1l6h_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGcNAGQLTV cTGAIAGGAR PTAAccSSLR AQQGcFcQFA KDPRYGRYVN DATA SEQUENCE SPNARKAVSS cGIALPTcH 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 4.354 4.320 0.057 0.000 0.000 1 A C 0.000 177.626 177.584 0.070 0.000 0.000 1 A CA 0.000 52.072 52.037 0.058 0.000 0.000 1 A CB 0.000 19.044 19.000 0.073 0.000 0.000 2 G N 0.539 109.413 108.800 0.124 0.000 2.564 2 G HA2 -0.342 3.748 3.960 0.215 0.000 0.309 2 G HA3 -0.342 3.817 3.960 0.331 0.000 0.309 2 G C -0.625 174.277 174.900 0.003 0.000 1.320 2 G CA 1.498 46.702 45.100 0.174 0.000 0.941 2 G HN 0.446 9.172 8.290 0.138 -0.354 0.543 3 c N -4.475 114.050 118.600 -0.123 0.000 3.628 3 c HA 0.169 4.652 4.570 -0.145 0.000 0.335 3 c C -0.542 173.322 174.090 -0.377 0.000 2.721 3 c CA -1.174 55.011 56.329 -0.240 0.000 1.484 3 c CB -0.740 41.594 42.510 -0.293 0.000 2.796 3 c HN 0.275 8.417 8.230 -0.147 0.000 0.449 4 N N 0.984 119.513 118.700 -0.285 0.000 2.454 4 N HA -0.117 4.447 4.740 -0.395 -0.061 0.177 4 N C 0.942 176.340 175.510 -0.185 0.000 1.049 4 N CA 1.611 54.470 53.050 -0.319 0.000 0.887 4 N CB 0.133 38.382 38.487 -0.397 0.000 1.095 4 N HN -0.055 8.249 8.380 -0.127 0.000 0.446 5 A N -0.636 122.082 122.820 -0.171 0.000 2.186 5 A HA -0.112 4.025 4.320 -0.305 0.000 0.219 5 A C 1.339 178.837 177.584 -0.143 0.000 1.159 5 A CA 2.539 54.448 52.037 -0.213 0.000 0.680 5 A CB -0.629 18.249 19.000 -0.203 0.000 0.787 5 A HN 0.291 8.371 8.150 -0.116 0.000 0.467 6 G N -3.565 105.157 108.800 -0.129 0.000 2.692 6 G HA2 -0.023 3.889 3.960 -0.080 0.000 0.209 6 G HA3 -0.023 3.878 3.960 -0.098 0.000 0.209 6 G C 0.946 175.793 174.900 -0.087 0.000 1.166 6 G CA 1.037 46.078 45.100 -0.099 0.000 0.844 6 G HN -0.243 7.873 8.290 -0.156 0.081 0.596 7 Q N 0.210 119.936 119.800 -0.123 0.000 2.008 7 Q HA 0.007 4.324 4.340 -0.038 0.000 0.196 7 Q C 2.158 178.149 176.000 -0.015 0.000 0.973 7 Q CA 2.046 57.808 55.803 -0.068 0.000 0.826 7 Q CB 0.397 29.078 28.738 -0.095 0.000 0.894 7 Q HN -0.769 7.387 8.270 -0.189 0.000 0.439 8 L N 0.558 121.760 121.223 -0.036 0.000 2.089 8 L HA -0.314 4.086 4.340 0.100 0.000 0.213 8 L C 1.930 178.833 176.870 0.054 0.000 1.079 8 L CA 2.893 57.757 54.840 0.039 0.000 0.758 8 L CB -0.862 41.201 42.059 0.007 0.000 0.891 8 L HN 0.057 8.145 8.230 -0.141 0.057 0.433 9 T N -0.190 114.374 114.554 0.016 0.000 2.718 9 T HA -0.493 3.898 4.350 0.069 0.000 0.266 9 T C 1.949 176.677 174.700 0.046 0.000 1.033 9 T CA 4.021 66.141 62.100 0.033 0.000 1.151 9 T CB -0.140 68.723 68.868 -0.009 0.000 0.853 9 T HN -0.364 7.853 8.240 -0.032 0.004 0.466 10 V N 0.412 120.346 119.914 0.034 0.000 2.302 10 V HA -0.245 3.893 4.120 0.031 0.000 0.243 10 V C 1.372 177.492 176.094 0.043 0.000 1.036 10 V CA 3.745 66.065 62.300 0.034 0.000 1.020 10 V CB 0.378 32.216 31.823 0.025 0.000 0.657 10 V HN -0.418 7.754 8.190 0.027 0.034 0.453 11 c N -1.107 117.525 118.600 0.054 0.000 2.514 11 c HA -0.103 4.491 4.570 0.040 0.000 0.289 11 c C 2.029 176.159 174.090 0.066 0.000 1.458 11 c CA 1.075 57.438 56.329 0.055 0.000 1.669 11 c CB -3.103 39.446 42.510 0.064 0.000 1.613 11 c HN -0.051 8.142 8.230 0.057 0.071 0.594 12 T N 3.319 117.921 114.554 0.080 0.000 2.929 12 T HA -0.397 4.023 4.350 0.117 0.000 0.271 12 T C 1.684 176.414 174.700 0.050 0.000 1.085 12 T CA 4.738 66.894 62.100 0.094 0.000 1.125 12 T CB -0.648 68.296 68.868 0.126 0.000 0.874 12 T HN 0.452 8.532 8.240 0.077 0.207 0.494 13 G N -0.192 108.629 108.800 0.037 0.000 2.469 13 G HA2 -0.379 3.591 3.960 0.016 0.000 0.220 13 G HA3 -0.379 3.592 3.960 0.017 0.000 0.220 13 G C 0.109 175.017 174.900 0.014 0.000 1.136 13 G CA 1.940 47.052 45.100 0.020 0.000 0.759 13 G HN -0.553 7.733 8.290 0.039 0.027 0.562 14 A N 2.266 125.098 122.820 0.020 0.000 1.832 14 A HA -0.125 4.200 4.320 0.008 0.000 0.214 14 A C 2.606 180.200 177.584 0.016 0.000 1.200 14 A CA 2.518 54.564 52.037 0.016 0.000 0.610 14 A CB -0.371 18.637 19.000 0.014 0.000 0.842 14 A HN -0.256 7.802 8.150 0.028 0.109 0.444 15 I N -2.595 117.994 120.570 0.032 0.000 2.916 15 I HA -0.257 3.927 4.170 0.023 0.000 0.267 15 I C 0.005 176.093 176.117 -0.048 0.000 1.263 15 I CA 2.533 63.842 61.300 0.016 0.000 1.471 15 I CB -0.260 37.785 38.000 0.075 0.000 1.089 15 I HN -0.660 7.581 8.210 0.051 0.000 0.468 16 A N -3.622 119.180 122.820 -0.029 0.000 2.535 16 A HA 0.244 4.516 4.320 -0.079 0.000 0.273 16 A C -0.340 177.228 177.584 -0.026 0.000 1.267 16 A CA -1.356 50.655 52.037 -0.044 0.000 0.940 16 A CB 0.344 19.327 19.000 -0.027 0.000 1.101 16 A HN -0.130 7.829 8.150 -0.002 0.189 0.521 17 G N -1.090 107.698 108.800 -0.019 0.000 2.385 17 G HA2 -0.337 3.616 3.960 -0.012 0.000 0.294 17 G HA3 -0.337 3.611 3.960 -0.020 0.000 0.294 17 G C -0.330 174.565 174.900 -0.009 0.000 1.070 17 G CA 0.521 45.612 45.100 -0.015 0.000 1.172 17 G HN -0.251 7.853 8.290 -0.016 0.177 0.516 18 G N -4.089 104.709 108.800 -0.004 0.000 4.398 18 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.224 18 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.224 18 G C -1.853 173.049 174.900 0.003 0.000 0.991 18 G CA 0.297 45.397 45.100 -0.001 0.000 1.262 18 G HN 0.164 8.389 8.290 -0.003 0.064 0.704 19 A N 0.607 123.429 122.820 0.003 0.000 2.618 19 A HA -0.078 4.226 4.320 0.009 0.021 0.293 19 A C -0.672 176.914 177.584 0.003 0.000 1.413 19 A CA 0.920 52.960 52.037 0.005 0.000 1.074 19 A CB -0.844 18.157 19.000 0.003 0.000 1.087 19 A HN -0.321 7.839 8.150 0.002 -0.008 0.553 20 R N 4.405 124.908 120.500 0.005 0.000 2.086 20 R HA 0.286 4.627 4.340 0.002 0.000 0.194 20 R C -0.028 176.275 176.300 0.004 0.000 1.312 20 R CA 1.967 58.069 56.100 0.003 0.000 1.145 20 R CB -1.438 28.864 30.300 0.003 0.000 1.050 20 R HN -0.173 8.082 8.270 0.007 0.019 0.479 21 P HA -0.035 4.388 4.420 0.005 0.000 0.229 21 P C 0.798 178.103 177.300 0.008 0.000 1.160 21 P CA 1.859 64.963 63.100 0.007 0.000 0.777 21 P CB -0.544 31.161 31.700 0.008 0.000 0.814 22 T N 0.140 114.700 114.554 0.009 0.000 3.155 22 T HA -0.250 4.109 4.350 0.014 0.000 0.264 22 T C 0.676 175.378 174.700 0.004 0.000 1.160 22 T CA 2.068 64.174 62.100 0.010 0.000 1.075 22 T CB -1.003 67.873 68.868 0.014 0.000 0.921 22 T HN 0.066 8.299 8.240 0.010 0.013 0.533 23 A N 1.365 124.186 122.820 0.002 0.000 1.940 23 A HA -0.243 4.074 4.320 -0.005 0.000 0.219 23 A C 1.054 178.636 177.584 -0.003 0.000 1.176 23 A CA 2.921 54.957 52.037 -0.002 0.000 0.631 23 A CB -0.691 18.308 19.000 -0.002 0.000 0.814 23 A HN -0.358 7.630 8.150 0.003 0.164 0.446 24 A N -3.532 119.289 122.820 0.001 0.000 1.930 24 A HA -0.267 4.053 4.320 0.000 0.000 0.217 24 A C 1.301 178.888 177.584 0.005 0.000 1.175 24 A CA 2.839 54.877 52.037 0.002 0.000 0.627 24 A CB -0.887 18.115 19.000 0.005 0.000 0.815 24 A HN -0.449 7.691 8.150 0.003 0.012 0.443 25 c N -1.116 117.489 118.600 0.008 0.000 2.413 25 c HA -0.342 4.241 4.570 0.021 0.000 0.277 25 c C 1.582 175.674 174.090 0.004 0.000 1.265 25 c CA 2.064 58.402 56.329 0.016 0.000 1.752 25 c CB -2.985 39.539 42.510 0.023 0.000 1.998 25 c HN 0.107 8.199 8.230 0.007 0.143 0.489 26 c N 1.120 119.713 118.600 -0.012 0.000 2.328 26 c HA -0.421 4.113 4.570 -0.059 0.000 0.276 26 c C 2.385 176.455 174.090 -0.034 0.000 1.173 26 c CA 4.359 60.667 56.329 -0.036 0.000 1.774 26 c CB -1.700 40.791 42.510 -0.032 0.000 2.009 26 c HN 0.541 8.553 8.230 -0.007 0.214 0.436 27 S N -0.791 114.898 115.700 -0.018 0.000 2.420 27 S HA -0.456 4.001 4.470 -0.021 0.000 0.237 27 S C 2.015 176.613 174.600 -0.003 0.000 1.023 27 S CA 3.326 61.517 58.200 -0.013 0.000 0.991 27 S CB -0.610 62.586 63.200 -0.006 0.000 0.792 27 S HN -0.264 8.039 8.310 -0.013 0.000 0.488 28 S N 3.052 118.757 115.700 0.009 0.000 2.368 28 S HA -0.283 4.204 4.470 0.028 0.000 0.225 28 S C 1.854 176.487 174.600 0.056 0.000 1.030 28 S CA 2.755 60.974 58.200 0.031 0.000 0.999 28 S CB -0.221 63.002 63.200 0.040 0.000 0.844 28 S HN -0.822 7.350 8.310 0.006 0.141 0.459 29 L N 1.367 122.609 121.223 0.031 0.000 2.093 29 L HA -0.108 4.642 4.340 0.247 -0.261 0.208 29 L C 1.806 178.650 176.870 -0.044 0.000 1.085 29 L CA 2.857 57.700 54.840 0.005 0.000 0.755 29 L CB -0.340 41.559 42.059 -0.267 0.000 0.904 29 L HN 0.117 8.251 8.230 -0.000 0.096 0.435 30 R N -1.662 118.805 120.500 -0.055 0.000 2.189 30 R HA -0.334 3.960 4.340 -0.076 0.000 0.223 30 R C 1.328 177.626 176.300 -0.004 0.000 1.092 30 R CA 2.586 58.659 56.100 -0.046 0.000 0.989 30 R CB -0.062 30.215 30.300 -0.038 0.000 0.876 30 R HN -0.072 8.082 8.270 -0.055 0.084 0.457 31 A N -3.034 119.798 122.820 0.020 0.000 2.132 31 A HA 0.037 4.369 4.320 0.020 0.000 0.213 31 A C 0.067 177.686 177.584 0.058 0.000 1.154 31 A CA 1.067 53.123 52.037 0.031 0.000 0.753 31 A CB 0.469 19.486 19.000 0.027 0.000 0.826 31 A HN -0.649 7.329 8.150 0.022 0.185 0.469 32 Q N -1.417 118.448 119.800 0.109 0.000 2.063 32 Q HA 0.109 4.511 4.340 0.103 0.000 0.245 32 Q C 0.707 176.885 176.000 0.297 0.000 0.828 32 Q CA -0.478 55.418 55.803 0.154 0.000 1.089 32 Q CB 1.022 29.831 28.738 0.119 0.000 1.232 32 Q HN -0.425 7.771 8.270 0.121 0.147 0.445 33 Q N 2.774 122.701 119.800 0.211 0.000 2.297 33 Q HA -0.355 4.171 4.340 0.292 -0.012 0.208 33 Q C 0.814 177.015 176.000 0.335 0.000 0.981 33 Q CA 3.011 58.954 55.803 0.232 0.000 0.876 33 Q CB -0.827 27.880 28.738 -0.051 0.000 0.921 33 Q HN 0.170 8.502 8.270 0.103 0.000 0.446 34 G N -1.018 107.898 108.800 0.193 0.000 2.469 34 G HA2 -0.349 3.670 3.960 0.099 0.000 0.219 34 G HA3 -0.349 3.662 3.960 0.085 0.000 0.219 34 G C 0.973 175.950 174.900 0.129 0.000 1.150 34 G CA 1.844 47.019 45.100 0.124 0.000 0.763 34 G HN 0.392 8.707 8.290 0.156 0.068 0.561 35 c N -1.109 117.553 118.600 0.104 0.000 2.481 35 c HA 0.126 4.713 4.570 0.028 0.000 0.275 35 c C 2.073 176.172 174.090 0.016 0.000 1.419 35 c CA -0.114 56.219 56.329 0.007 0.000 1.773 35 c CB -1.366 41.086 42.510 -0.097 0.000 1.862 35 c HN -0.418 7.877 8.230 0.124 0.010 0.530 36 F N 1.341 121.319 119.950 0.047 0.000 2.546 36 F HA -0.113 4.477 4.527 0.104 0.000 0.298 36 F C 1.682 177.594 175.800 0.188 0.000 1.120 36 F CA 2.715 60.772 58.000 0.096 0.000 1.456 36 F CB -1.482 37.539 39.000 0.036 0.000 1.088 36 F HN -0.140 8.283 8.300 0.474 0.161 0.572 37 c N -0.607 118.164 118.600 0.284 0.000 2.411 37 c HA -0.347 4.450 4.570 0.208 -0.102 0.279 37 c C 1.733 175.920 174.090 0.162 0.000 1.288 37 c CA 2.945 59.387 56.329 0.187 0.000 1.764 37 c CB -1.452 41.122 42.510 0.107 0.000 1.974 37 c HN -0.313 7.967 8.230 0.267 0.110 0.498 38 Q N -0.869 119.026 119.800 0.159 0.000 2.123 38 Q HA -0.174 4.216 4.340 0.084 0.000 0.199 38 Q C 2.679 178.799 176.000 0.200 0.000 0.966 38 Q CA 2.158 58.037 55.803 0.126 0.000 0.845 38 Q CB -0.613 28.173 28.738 0.080 0.000 0.907 38 Q HN -0.196 7.987 8.270 0.161 0.183 0.439 39 F N 2.499 122.506 119.950 0.095 0.000 2.126 39 F HA -0.385 4.245 4.527 0.172 0.000 0.299 39 F C 1.041 176.905 175.800 0.107 0.000 1.096 39 F CA 2.872 60.981 58.000 0.182 0.000 1.255 39 F CB -0.097 39.069 39.000 0.276 0.000 0.997 39 F HN -0.710 7.726 8.300 0.439 0.127 0.479 40 A N -2.315 120.627 122.820 0.202 0.000 2.125 40 A HA -0.190 3.985 4.320 -0.243 0.000 0.219 40 A C 0.514 177.952 177.584 -0.243 0.000 1.156 40 A CA 2.092 54.085 52.037 -0.073 0.000 0.671 40 A CB -0.790 18.282 19.000 0.120 0.000 0.794 40 A HN 0.209 8.607 8.150 0.416 0.001 0.459 41 K N -4.082 116.236 120.400 -0.137 0.000 2.504 41 K HA -0.173 4.074 4.320 -0.123 0.000 0.195 41 K C -0.459 176.003 176.600 -0.231 0.000 1.036 41 K CA 0.396 56.601 56.287 -0.138 0.000 0.984 41 K CB -0.048 32.424 32.500 -0.046 0.000 0.788 41 K HN -0.530 7.493 8.250 -0.028 0.210 0.488 42 D N -4.675 115.457 120.400 -0.446 0.000 2.708 42 D HA -0.238 4.092 4.640 -0.645 -0.077 0.236 42 D C -1.278 174.969 176.300 -0.090 0.000 1.146 42 D CA 1.245 54.952 54.000 -0.488 0.000 0.662 42 D CB -2.137 38.307 40.800 -0.592 0.000 1.059 42 D HN -0.201 7.599 8.370 -0.620 0.198 0.428 43 P HA -0.142 4.274 4.420 -0.006 0.000 0.216 43 P C 0.550 177.879 177.300 0.049 0.000 1.153 43 P CA 1.971 65.077 63.100 0.011 0.000 0.844 43 P CB 0.607 32.320 31.700 0.021 0.000 0.787 44 R N -7.194 113.360 120.500 0.091 0.000 2.504 44 R HA 0.203 4.597 4.340 0.090 0.000 0.341 44 R C 1.700 178.092 176.300 0.153 0.000 0.905 44 R CA 0.143 56.306 56.100 0.104 0.000 1.133 44 R CB 1.150 31.496 30.300 0.078 0.000 1.704 44 R HN -0.189 8.142 8.270 0.102 0.000 0.503 45 Y N 1.926 122.191 120.300 -0.057 0.000 2.193 45 Y HA -0.349 4.225 4.550 0.040 0.000 0.285 45 Y C 0.498 176.348 175.900 -0.083 0.000 1.166 45 Y CA 1.462 59.471 58.100 -0.153 0.000 1.181 45 Y CB -1.190 36.883 38.460 -0.646 0.000 0.976 45 Y HN 0.054 8.552 8.280 0.238 -0.075 0.520 46 G N -4.555 104.369 108.800 0.206 0.000 2.650 46 G HA2 -0.240 3.553 3.960 -0.278 0.000 0.214 46 G HA3 -0.240 3.865 3.960 0.242 0.000 0.214 46 G C 0.435 175.307 174.900 -0.047 0.000 1.136 46 G CA 0.413 45.547 45.100 0.057 0.000 0.789 46 G HN 0.160 8.723 8.290 0.457 0.001 0.536 47 R N -1.520 118.984 120.500 0.007 0.000 2.140 47 R HA -0.014 4.324 4.340 -0.003 0.000 0.213 47 R C 1.253 177.558 176.300 0.008 0.000 1.059 47 R CA 2.305 58.414 56.100 0.015 0.000 1.000 47 R CB 0.439 30.774 30.300 0.059 0.000 0.910 47 R HN -0.675 7.471 8.270 0.057 0.158 0.455 48 Y N 0.719 120.967 120.300 -0.088 0.000 2.226 48 Y HA -0.235 4.294 4.550 -0.035 0.000 0.275 48 Y C 1.109 176.940 175.900 -0.115 0.000 1.087 48 Y CA 2.534 60.596 58.100 -0.064 0.000 1.086 48 Y CB 0.538 38.997 38.460 -0.002 0.000 1.026 48 Y HN -0.290 7.901 8.280 0.073 0.133 0.484 49 V N -1.445 118.194 119.914 -0.458 0.000 2.222 49 V HA -0.555 3.353 4.120 -0.355 0.000 0.252 49 V C 1.217 177.017 176.094 -0.489 0.000 1.060 49 V CA 3.863 65.857 62.300 -0.510 0.000 1.027 49 V CB -0.049 31.134 31.823 -1.066 0.000 0.644 49 V HN -0.140 7.925 8.190 -0.080 0.078 0.448 50 N N -1.700 116.686 118.700 -0.524 0.000 2.602 50 N HA -0.090 4.499 4.740 -0.251 0.000 0.238 50 N C -1.977 173.389 175.510 -0.240 0.000 1.084 50 N CA 0.431 53.295 53.050 -0.310 0.000 0.952 50 N CB 0.037 38.395 38.487 -0.214 0.000 1.244 50 N HN -0.635 7.365 8.380 -0.605 0.017 0.512 51 S N 1.138 116.692 115.700 -0.243 0.000 5.058 51 S HA 0.303 4.703 4.470 -0.117 0.000 0.145 51 S C -1.828 172.691 174.600 -0.135 0.000 1.005 51 S CA 1.204 59.313 58.200 -0.153 0.000 1.316 51 S CB 0.726 63.849 63.200 -0.128 0.000 2.001 51 S HN -0.082 7.982 8.310 -0.297 0.067 0.729 52 P HA 0.034 4.410 4.420 -0.073 0.000 0.227 52 P C 0.322 177.576 177.300 -0.076 0.000 1.161 52 P CA 2.501 65.546 63.100 -0.092 0.000 0.788 52 P CB 0.243 31.891 31.700 -0.085 0.000 0.822 53 N N -2.688 115.958 118.700 -0.091 0.000 2.249 53 N HA 0.045 4.756 4.740 -0.049 0.000 0.239 53 N C 1.552 177.025 175.510 -0.061 0.000 1.185 53 N CA 1.313 54.324 53.050 -0.064 0.000 0.825 53 N CB 1.873 40.326 38.487 -0.056 0.000 1.372 53 N HN -0.435 7.847 8.380 -0.127 0.022 0.472 54 A N 2.257 125.026 122.820 -0.086 0.000 1.915 54 A HA -0.315 4.157 4.320 -0.044 -0.179 0.220 54 A C 2.308 179.862 177.584 -0.051 0.000 1.198 54 A CA 3.056 55.051 52.037 -0.070 0.000 0.647 54 A CB -0.656 18.275 19.000 -0.115 0.000 0.825 54 A HN 0.163 8.242 8.150 -0.118 0.000 0.456 55 R N -2.929 117.535 120.500 -0.060 0.000 2.190 55 R HA -0.327 3.991 4.340 -0.037 0.000 0.255 55 R C 1.889 178.172 176.300 -0.028 0.000 1.143 55 R CA 2.772 58.847 56.100 -0.041 0.000 0.965 55 R CB -0.203 30.072 30.300 -0.042 0.000 0.889 55 R HN -0.407 7.826 8.270 -0.083 -0.013 0.448 56 K N -5.054 115.330 120.400 -0.028 0.000 2.374 56 K HA 0.080 4.389 4.320 -0.017 0.000 0.202 56 K C -1.074 175.516 176.600 -0.017 0.000 1.040 56 K CA 0.031 56.306 56.287 -0.020 0.000 1.085 56 K CB 2.239 34.727 32.500 -0.019 0.000 0.873 56 K HN -0.203 7.886 8.250 -0.034 0.140 0.539 57 A N -1.095 121.713 122.820 -0.020 0.000 3.277 57 A HA 0.259 4.573 4.320 -0.010 0.000 0.281 57 A C -0.446 177.131 177.584 -0.013 0.000 1.179 57 A CA 0.118 52.146 52.037 -0.014 0.000 0.879 57 A CB 0.523 19.514 19.000 -0.015 0.000 1.374 57 A HN -0.187 7.804 8.150 -0.026 0.143 0.590 58 V N 1.930 121.840 119.914 -0.007 0.000 2.720 58 V HA -0.449 3.674 4.120 0.004 0.000 0.256 58 V C -0.069 176.038 176.094 0.022 0.000 1.082 58 V CA 2.447 64.753 62.300 0.010 0.000 1.101 58 V CB 0.284 32.118 31.823 0.018 0.000 0.693 58 V HN 0.282 8.467 8.190 -0.008 0.000 0.479 59 S N -3.679 112.026 115.700 0.008 0.000 4.156 59 S HA -0.202 4.269 4.470 0.001 0.000 0.626 59 S C -1.148 173.454 174.600 0.004 0.000 1.867 59 S CA 0.430 58.633 58.200 0.006 0.000 4.227 59 S CB -0.548 62.657 63.200 0.009 0.000 0.204 59 S HN -0.001 8.296 8.310 0.002 0.014 0.465 60 S N -0.236 115.467 115.700 0.005 0.000 4.237 60 S HA -0.171 4.302 4.470 0.005 0.000 0.399 60 S C 0.483 175.079 174.600 -0.007 0.000 0.913 60 S CA 0.130 58.331 58.200 0.001 0.000 1.039 60 S CB -0.548 62.653 63.200 0.002 0.000 0.751 60 S HN 0.256 8.573 8.310 0.012 0.000 0.561 61 c N 1.650 120.241 118.600 -0.015 0.000 2.403 61 c HA -0.174 4.385 4.570 -0.018 0.000 0.282 61 c C 1.363 175.434 174.090 -0.033 0.000 1.297 61 c CA 1.114 57.427 56.329 -0.027 0.000 1.785 61 c CB -1.169 41.313 42.510 -0.046 0.000 1.963 61 c HN 0.586 8.808 8.230 -0.014 0.000 0.507 62 G N -1.239 107.543 108.800 -0.030 0.000 2.213 62 G HA2 -0.162 3.793 3.960 -0.008 0.000 0.226 62 G HA3 -0.162 3.786 3.960 -0.019 0.000 0.226 62 G C -0.258 174.619 174.900 -0.039 0.000 0.992 62 G CA 0.255 45.341 45.100 -0.022 0.000 0.632 62 G HN -0.281 7.973 8.290 -0.027 0.020 0.511 63 I N -1.117 119.408 120.570 -0.076 0.000 3.684 63 I HA -0.004 4.109 4.170 -0.095 0.000 0.304 63 I C -0.363 175.664 176.117 -0.150 0.000 1.278 63 I CA -0.552 60.673 61.300 -0.125 0.000 1.272 63 I CB -0.470 37.421 38.000 -0.182 0.000 1.029 63 I HN -0.057 7.999 8.210 -0.081 0.106 0.458 64 A N -4.227 118.544 122.820 -0.081 0.000 2.931 64 A HA -0.175 4.110 4.320 0.024 0.049 0.208 64 A C -1.978 175.648 177.584 0.070 0.000 2.424 64 A CA 0.126 52.179 52.037 0.026 0.000 1.795 64 A CB -0.251 18.801 19.000 0.087 0.000 0.256 64 A HN -0.263 7.908 8.150 -0.085 -0.072 0.549 65 L N -4.161 117.072 121.223 0.016 0.000 3.159 65 L HA -0.177 4.195 4.340 0.053 0.000 0.681 65 L C -1.621 175.358 176.870 0.182 0.000 1.292 65 L CA -0.577 54.315 54.840 0.088 0.000 1.187 65 L CB -2.444 39.674 42.059 0.099 0.000 1.853 65 L HN -0.115 8.006 8.230 -0.084 0.059 0.893 66 P HA 0.035 4.495 4.420 0.020 -0.027 0.279 66 P C -0.375 177.052 177.300 0.211 0.000 1.451 66 P CA -0.508 62.557 63.100 -0.060 0.000 0.783 66 P CB -1.149 30.201 31.700 -0.582 0.000 1.490 67 T N 1.588 116.407 114.554 0.441 0.000 2.923 67 T HA -0.450 4.414 4.350 0.525 -0.198 0.309 67 T C 1.280 176.179 174.700 0.331 0.000 1.059 67 T CA 2.380 64.788 62.100 0.513 0.000 1.133 67 T CB 0.483 69.667 68.868 0.527 0.000 1.053 67 T HN -0.256 8.110 8.240 0.457 0.149 0.530 68 c N 9.586 128.296 118.600 0.184 0.000 2.329 68 c HA 0.103 4.632 4.570 -0.069 0.000 0.399 68 c C -0.043 174.031 174.090 -0.026 0.000 1.323 68 c CA -1.778 54.560 56.329 0.015 0.000 1.721 68 c CB -3.009 39.537 42.510 0.060 0.000 2.124 68 c HN 0.853 9.217 8.230 0.222 0.000 0.585 69 H N 0.000 119.095 119.070 0.041 0.000 2.539 69 H HA 0.000 4.563 4.556 0.011 0.000 0.296 69 H CA 0.000 56.061 56.048 0.022 0.000 1.023 69 H CB 0.000 29.777 29.762 0.026 0.000 1.292 69 H HN 0.000 7.975 8.280 -0.350 0.095 0.496