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 1nh5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KDGYPVDSKG cKLScVANNY cDNQcKMKKA SGGHcYAMSc YcEGLPENAK DATA SEQUENCE VSDSATNIcG 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 K HA 0.000 4.278 4.320 -0.070 0.000 0.191 1 K C 0.000 176.519 176.600 -0.135 0.000 0.988 1 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 1 K CB 0.000 32.452 32.500 -0.079 0.000 1.064 2 D N 0.136 120.417 120.400 -0.197 0.000 2.857 2 D HA 0.517 5.027 4.640 -0.368 -0.091 0.227 2 D C -0.969 174.947 176.300 -0.640 0.000 1.192 2 D CA -0.923 52.844 54.000 -0.387 0.000 0.857 2 D CB 3.957 44.590 40.800 -0.279 0.000 1.645 2 D HN -0.029 8.241 8.370 -0.167 0.000 0.482 3 G N -2.234 105.932 108.800 -1.057 0.000 2.368 3 G HA2 0.040 2.993 3.960 -1.679 0.000 0.269 3 G HA3 0.040 3.717 3.960 -0.676 -0.123 0.269 3 G C -2.657 171.734 174.900 -0.849 0.000 1.291 3 G CA 0.496 44.914 45.100 -1.138 0.000 0.903 3 G HN 0.765 8.434 8.290 -1.034 0.000 0.483 4 Y N -1.294 118.896 120.300 -0.183 0.000 2.367 4 Y HA 0.699 5.356 4.550 -0.097 -0.166 0.342 4 Y C -1.406 174.451 175.900 -0.073 0.000 0.979 4 Y CA -3.146 54.901 58.100 -0.089 0.000 1.161 4 Y CB 0.338 38.790 38.460 -0.013 0.000 1.155 4 Y HN 0.249 8.116 8.280 -0.512 0.106 0.503 5 P HA 0.120 4.546 4.420 0.010 0.000 0.276 5 P C -1.375 175.955 177.300 0.050 0.000 1.235 5 P CA -0.617 62.499 63.100 0.026 0.000 0.772 5 P CB 0.451 32.150 31.700 -0.002 0.000 0.871 6 V N 0.417 120.353 119.914 0.037 0.000 2.686 6 V HA 0.348 4.486 4.120 0.031 0.000 0.306 6 V C -1.952 174.152 176.094 0.018 0.000 1.065 6 V CA -2.109 60.209 62.300 0.031 0.000 0.894 6 V CB 3.040 34.885 31.823 0.036 0.000 1.004 6 V HN -0.287 7.919 8.190 0.027 0.000 0.424 7 D N 2.788 123.196 120.400 0.014 0.000 2.085 7 D HA -0.025 4.620 4.640 0.008 0.000 0.083 7 D C 0.468 176.772 176.300 0.008 0.000 1.492 7 D CA 0.754 54.759 54.000 0.009 0.000 1.029 7 D CB -0.444 40.359 40.800 0.005 0.000 2.898 7 D HN -0.176 8.203 8.370 0.015 0.000 0.207 8 S N 0.110 115.815 115.700 0.007 0.000 2.395 8 S HA -0.101 4.372 4.470 0.005 0.000 0.225 8 S C 1.208 175.813 174.600 0.009 0.000 1.027 8 S CA 1.943 60.147 58.200 0.006 0.000 0.965 8 S CB 0.102 63.305 63.200 0.005 0.000 0.812 8 S HN -0.061 8.254 8.310 0.008 0.000 0.482 9 K N -0.358 120.050 120.400 0.012 0.000 2.366 9 K HA 0.028 4.357 4.320 0.014 0.000 0.198 9 K C 0.796 177.404 176.600 0.012 0.000 1.044 9 K CA 0.867 57.163 56.287 0.015 0.000 0.973 9 K CB 0.397 32.910 32.500 0.022 0.000 0.767 9 K HN -0.049 8.209 8.250 0.013 0.000 0.475 10 G N 0.772 109.579 108.800 0.011 0.000 5.347 10 G HA2 -0.348 3.617 3.960 0.008 0.000 0.299 10 G HA3 -0.348 3.616 3.960 0.006 0.000 0.299 10 G C -0.513 174.392 174.900 0.007 0.000 1.492 10 G CA 0.822 45.927 45.100 0.008 0.000 0.991 10 G HN 0.155 8.310 8.290 0.011 0.142 0.749 11 c N 5.797 124.399 118.600 0.004 0.000 2.621 11 c HA 0.261 4.829 4.570 -0.003 0.000 0.272 11 c C -0.972 173.114 174.090 -0.007 0.000 1.119 11 c CA -1.047 55.280 56.329 -0.003 0.000 1.593 11 c CB -2.121 40.384 42.510 -0.008 0.000 1.749 11 c HN 0.025 8.231 8.230 0.005 0.027 0.420 12 K N 0.678 121.078 120.400 -0.000 0.000 0.937 12 K HA -0.363 3.966 4.320 0.014 0.000 0.807 12 K C -2.009 174.600 176.600 0.015 0.000 2.012 12 K CA 1.005 57.288 56.287 -0.006 0.000 1.378 12 K CB 0.030 32.492 32.500 -0.063 0.000 2.580 12 K HN 0.146 8.402 8.250 0.011 0.000 0.292 13 L N -5.391 115.848 121.223 0.026 0.000 2.464 13 L HA 0.366 4.730 4.340 0.039 0.000 0.266 13 L C -0.617 176.275 176.870 0.037 0.000 0.965 13 L CA -1.938 52.933 54.840 0.051 0.000 0.833 13 L CB 2.754 44.871 42.059 0.096 0.000 1.296 13 L HN -0.259 7.986 8.230 0.024 0.000 0.405 14 S N 0.990 116.699 115.700 0.014 0.000 3.900 14 S HA 0.127 4.737 4.470 -0.037 -0.163 0.248 14 S C 0.557 175.114 174.600 -0.071 0.000 1.310 14 S CA -1.106 57.074 58.200 -0.033 0.000 0.915 14 S CB -1.035 62.133 63.200 -0.053 0.000 1.588 14 S HN -0.170 8.152 8.310 0.020 0.000 0.472 15 c N 2.701 121.292 118.600 -0.014 0.000 2.657 15 c HA 0.015 4.558 4.570 -0.045 0.000 0.420 15 c C 0.667 174.638 174.090 -0.199 0.000 1.323 15 c CA -0.882 55.426 56.329 -0.035 0.000 1.894 15 c CB 0.389 42.980 42.510 0.134 0.000 2.681 15 c HN 0.057 8.277 8.230 0.031 0.028 0.613 16 V N 1.993 121.649 119.914 -0.430 0.000 3.471 16 V HA -0.146 3.844 4.120 -0.216 0.000 0.258 16 V C -0.260 175.760 176.094 -0.123 0.000 1.192 16 V CA 1.619 63.734 62.300 -0.308 0.000 1.116 16 V CB 0.179 31.735 31.823 -0.445 0.000 0.792 16 V HN 0.336 8.038 8.190 -0.813 0.000 0.459 17 A N -2.802 120.002 122.820 -0.027 0.000 2.601 17 A HA 0.206 4.556 4.320 0.050 0.000 0.291 17 A C -1.373 176.302 177.584 0.151 0.000 1.075 17 A CA -0.761 51.319 52.037 0.071 0.000 0.671 17 A CB 1.727 20.777 19.000 0.084 0.000 1.277 17 A HN -0.814 7.293 8.150 -0.003 0.041 0.417 18 N N 0.215 119.004 118.700 0.149 0.000 2.142 18 N HA -0.334 4.616 4.740 0.202 -0.089 0.186 18 N C 1.259 176.871 175.510 0.171 0.000 1.023 18 N CA 3.349 56.511 53.050 0.186 0.000 0.852 18 N CB -0.168 38.435 38.487 0.194 0.000 0.998 18 N HN 0.371 8.827 8.380 0.126 0.000 0.424 19 N N -1.000 117.789 118.700 0.148 0.000 2.223 19 N HA -0.283 4.516 4.740 0.099 0.000 0.185 19 N C 1.580 177.168 175.510 0.131 0.000 1.016 19 N CA 3.318 56.440 53.050 0.120 0.000 0.863 19 N CB -1.091 37.456 38.487 0.099 0.000 0.983 19 N HN 0.543 9.006 8.380 0.138 0.000 0.429 20 Y N 0.595 120.922 120.300 0.045 0.000 2.352 20 Y HA -0.215 4.353 4.550 0.031 0.000 0.292 20 Y C 1.047 176.972 175.900 0.041 0.000 1.136 20 Y CA 2.897 61.019 58.100 0.037 0.000 1.227 20 Y CB -0.122 38.357 38.460 0.032 0.000 0.991 20 Y HN -0.357 7.979 8.280 0.303 0.125 0.545 21 c N -0.103 118.642 118.600 0.242 0.000 2.518 21 c HA -0.296 4.379 4.570 0.175 0.000 0.279 21 c C 1.314 175.458 174.090 0.090 0.000 1.279 21 c CA 2.207 58.636 56.329 0.165 0.000 1.703 21 c CB -0.803 41.807 42.510 0.166 0.000 2.072 21 c HN -0.336 7.942 8.230 0.252 0.103 0.487 22 D N 1.502 121.961 120.400 0.099 0.000 2.117 22 D HA -0.313 4.379 4.640 0.087 0.000 0.197 22 D C 1.739 178.059 176.300 0.034 0.000 0.987 22 D CA 3.915 57.961 54.000 0.078 0.000 0.829 22 D CB 0.253 41.106 40.800 0.088 0.000 0.961 22 D HN 0.293 8.559 8.370 0.124 0.178 0.460 23 N N -1.653 117.053 118.700 0.010 0.000 2.223 23 N HA -0.378 4.358 4.740 -0.007 0.000 0.185 23 N C 2.327 177.815 175.510 -0.036 0.000 1.016 23 N CA 2.968 56.005 53.050 -0.022 0.000 0.863 23 N CB -0.070 38.384 38.487 -0.055 0.000 0.983 23 N HN -0.065 8.322 8.380 0.016 0.003 0.429 24 Q N 0.391 120.167 119.800 -0.041 0.000 2.302 24 Q HA -0.014 4.294 4.340 -0.052 0.000 0.202 24 Q C 1.505 177.499 176.000 -0.010 0.000 0.936 24 Q CA 2.413 58.192 55.803 -0.040 0.000 0.886 24 Q CB 0.420 29.125 28.738 -0.054 0.000 0.986 24 Q HN -0.146 7.962 8.270 -0.030 0.144 0.487 25 c N -0.942 117.662 118.600 0.007 0.000 2.489 25 c HA -0.210 4.363 4.570 0.005 0.000 0.279 25 c C 2.081 176.171 174.090 0.000 0.000 1.266 25 c CA 2.333 58.668 56.329 0.009 0.000 1.707 25 c CB -0.911 41.613 42.510 0.023 0.000 2.059 25 c HN 0.155 8.284 8.230 0.017 0.111 0.481 26 K N 0.822 121.225 120.400 0.005 0.000 2.365 26 K HA -0.123 4.410 4.320 0.002 -0.212 0.199 26 K C 1.229 177.827 176.600 -0.004 0.000 1.045 26 K CA 2.116 58.405 56.287 0.003 0.000 0.962 26 K CB -0.691 31.815 32.500 0.011 0.000 0.759 26 K HN 0.213 8.468 8.250 0.009 0.000 0.469 27 M N -5.284 114.311 119.600 -0.008 0.000 2.374 27 M HA -0.096 4.378 4.480 -0.009 0.000 0.264 27 M C 0.697 176.991 176.300 -0.010 0.000 1.067 27 M CA 2.175 57.469 55.300 -0.011 0.000 1.103 27 M CB 0.312 32.903 32.600 -0.017 0.000 1.402 27 M HN -0.596 7.638 8.290 -0.009 0.051 0.444 28 K N -3.215 117.178 120.400 -0.010 0.000 3.179 28 K HA -0.028 4.286 4.320 -0.010 0.000 0.217 28 K C 1.075 177.667 176.600 -0.012 0.000 2.086 28 K CA 0.518 56.799 56.287 -0.011 0.000 1.488 28 K CB 1.213 33.707 32.500 -0.010 0.000 2.388 28 K HN -0.492 7.707 8.250 -0.010 0.046 0.586 29 K N -1.091 119.301 120.400 -0.013 0.000 2.057 29 K HA -0.175 4.134 4.320 -0.017 0.000 0.207 29 K C 0.004 176.589 176.600 -0.025 0.000 1.049 29 K CA 1.814 58.090 56.287 -0.018 0.000 0.931 29 K CB 0.950 33.440 32.500 -0.016 0.000 0.714 29 K HN -0.129 8.115 8.250 -0.011 0.000 0.440 30 A N -5.545 117.261 122.820 -0.022 0.000 2.533 30 A HA 0.504 4.928 4.320 -0.033 -0.124 0.293 30 A C -0.225 177.350 177.584 -0.015 0.000 1.228 30 A CA -1.021 51.000 52.037 -0.028 0.000 0.689 30 A CB 2.559 21.534 19.000 -0.042 0.000 1.303 30 A HN -0.325 7.800 8.150 -0.015 0.016 0.444 31 S N -0.755 114.937 115.700 -0.013 0.000 2.458 31 S HA -0.008 4.460 4.470 -0.003 0.000 0.223 31 S C 0.497 175.103 174.600 0.009 0.000 1.019 31 S CA 1.833 60.031 58.200 -0.003 0.000 0.937 31 S CB 1.082 64.281 63.200 -0.003 0.000 0.788 31 S HN 0.159 8.457 8.310 -0.021 0.000 0.511 32 G N -0.712 108.097 108.800 0.015 0.000 2.650 32 G HA2 0.388 4.417 3.960 0.035 0.000 0.310 32 G HA3 0.388 4.377 3.960 0.049 0.000 0.310 32 G C -2.745 172.187 174.900 0.052 0.000 1.270 32 G CA 0.123 45.245 45.100 0.038 0.000 0.810 32 G HN -0.446 7.847 8.290 0.004 0.000 0.493 33 G N -2.623 106.238 108.800 0.102 0.000 2.466 33 G HA2 0.513 4.749 3.960 0.167 0.000 0.291 33 G HA3 0.513 4.540 3.960 0.112 0.000 0.291 33 G C -2.910 172.147 174.900 0.261 0.000 1.460 33 G CA 0.807 46.000 45.100 0.155 0.000 0.791 33 G HN -0.185 8.415 8.290 0.111 -0.244 0.505 34 H N -3.660 115.534 119.070 0.207 0.000 2.943 34 H HA 0.408 5.057 4.556 0.155 0.000 0.323 34 H C -2.353 173.128 175.328 0.255 0.000 1.296 34 H CA -1.972 54.193 56.048 0.195 0.000 1.155 34 H CB 3.077 32.936 29.762 0.161 0.000 1.882 34 H HN 0.387 8.877 8.280 0.350 0.000 0.553 35 c N 1.684 120.217 118.600 -0.110 0.000 2.223 35 c HA 0.271 4.947 4.570 -0.005 -0.109 0.324 35 c C -1.551 172.435 174.090 -0.174 0.000 1.196 35 c CA -0.614 55.674 56.329 -0.068 0.000 1.628 35 c CB -1.326 41.226 42.510 0.070 0.000 2.229 35 c HN 0.152 8.897 8.230 0.226 -0.379 0.486 36 Y N 9.271 129.411 120.300 -0.267 0.000 2.331 36 Y HA 0.097 4.619 4.550 -0.048 0.000 0.338 36 Y C -0.665 175.248 175.900 0.022 0.000 0.976 36 Y CA -0.657 57.377 58.100 -0.110 0.000 1.137 36 Y CB 2.910 41.301 38.460 -0.115 0.000 1.172 36 Y HN 0.706 9.055 8.280 0.115 0.000 0.478 37 A N 8.807 131.479 122.820 -0.247 0.000 2.511 37 A HA -0.418 3.794 4.320 -0.181 0.000 0.297 37 A C -0.551 177.009 177.584 -0.040 0.000 1.476 37 A CA 0.862 52.811 52.037 -0.147 0.000 0.757 37 A CB -1.514 17.422 19.000 -0.106 0.000 1.072 37 A HN 0.989 8.882 8.150 -0.429 0.000 0.413 38 M N -5.266 114.310 119.600 -0.041 0.000 2.302 38 M HA -0.548 4.053 4.480 -0.039 -0.145 0.200 38 M C -2.327 173.950 176.300 -0.038 0.000 0.366 38 M CA 0.959 56.234 55.300 -0.041 0.000 0.440 38 M CB -1.246 31.318 32.600 -0.060 0.000 1.475 38 M HN 0.239 8.506 8.290 -0.050 -0.007 0.905 39 S N -3.142 112.566 115.700 0.014 0.000 2.543 39 S HA 0.499 5.131 4.470 -0.029 -0.180 0.271 39 S C -1.744 172.987 174.600 0.219 0.000 1.148 39 S CA -0.463 57.730 58.200 -0.013 0.000 0.914 39 S CB 3.450 66.408 63.200 -0.403 0.000 1.096 39 S HN -0.456 7.779 8.310 0.081 0.123 0.471 40 c N 7.849 126.581 118.600 0.220 0.000 2.573 40 c HA 0.082 4.764 4.570 0.188 0.000 0.369 40 c C -0.389 173.907 174.090 0.344 0.000 1.205 40 c CA -0.136 56.335 56.329 0.237 0.000 1.535 40 c CB -2.039 40.573 42.510 0.170 0.000 2.159 40 c HN 0.691 9.008 8.230 0.146 0.000 0.558 41 Y N 10.216 130.596 120.300 0.134 0.000 2.640 41 Y HA -0.029 4.518 4.550 -0.212 -0.124 0.355 41 Y C -1.341 174.527 175.900 -0.054 0.000 1.088 41 Y CA 0.120 58.171 58.100 -0.081 0.000 1.443 41 Y CB -0.103 38.234 38.460 -0.204 0.000 1.224 41 Y HN 0.308 8.761 8.280 0.288 0.000 0.516 42 c N 8.350 126.805 118.600 -0.242 0.000 2.459 42 c HA 0.040 4.677 4.570 -0.023 -0.082 0.374 42 c C -1.330 172.593 174.090 -0.278 0.000 1.241 42 c CA -0.783 55.456 56.329 -0.150 0.000 2.352 42 c CB 1.143 43.599 42.510 -0.089 0.000 2.490 42 c HN 0.979 9.039 8.230 -0.283 0.000 0.583 43 E N 0.593 120.722 120.200 -0.117 0.000 2.241 43 E HA 0.182 4.526 4.350 -0.189 -0.107 0.263 43 E C -0.253 176.312 176.600 -0.058 0.000 0.882 43 E CA -0.815 55.532 56.400 -0.089 0.000 0.769 43 E CB 3.228 32.953 29.700 0.041 0.000 1.185 43 E HN 0.778 9.013 8.360 -0.051 0.095 0.415 44 G N 4.433 113.189 108.800 -0.074 0.000 2.643 44 G HA2 -0.429 3.528 3.960 -0.047 0.000 0.280 44 G HA3 -0.429 3.514 3.960 -0.029 0.000 0.280 44 G C -1.441 173.428 174.900 -0.053 0.000 1.120 44 G CA 0.343 45.413 45.100 -0.049 0.000 1.165 44 G HN 0.852 9.369 8.290 -0.104 -0.290 0.540 45 L N 2.085 123.266 121.223 -0.070 0.000 2.375 45 L HA 0.388 4.699 4.340 -0.049 0.000 0.268 45 L C -1.298 175.545 176.870 -0.044 0.000 1.058 45 L CA -2.435 52.370 54.840 -0.059 0.000 0.803 45 L CB 0.780 42.793 42.059 -0.076 0.000 1.212 45 L HN -0.064 8.113 8.230 -0.088 0.000 0.451 46 P HA 0.171 4.575 4.420 -0.026 0.000 0.274 46 P C 0.026 177.308 177.300 -0.029 0.000 1.231 46 P CA -1.230 61.853 63.100 -0.028 0.000 0.790 46 P CB 0.732 32.419 31.700 -0.021 0.000 0.951 47 E N 0.416 120.601 120.200 -0.025 0.000 2.268 47 E HA -0.428 3.904 4.350 -0.031 0.000 0.195 47 E C 0.007 176.593 176.600 -0.022 0.000 0.995 47 E CA 2.680 59.065 56.400 -0.025 0.000 0.836 47 E CB -0.565 29.122 29.700 -0.020 0.000 0.763 47 E HN 0.483 8.830 8.360 -0.021 0.000 0.491 48 N N -2.298 116.391 118.700 -0.019 0.000 2.244 48 N HA -0.192 4.540 4.740 -0.014 0.000 0.183 48 N C -0.155 175.344 175.510 -0.017 0.000 1.016 48 N CA 0.864 53.904 53.050 -0.015 0.000 0.866 48 N CB -0.656 37.823 38.487 -0.013 0.000 0.980 48 N HN -0.190 8.142 8.380 -0.019 0.037 0.430 49 A N 2.096 124.903 122.820 -0.022 0.000 2.807 49 A HA 0.120 4.430 4.320 -0.017 0.000 0.307 49 A C -1.043 176.523 177.584 -0.031 0.000 1.532 49 A CA -1.025 50.998 52.037 -0.024 0.000 1.215 49 A CB -0.443 18.541 19.000 -0.027 0.000 1.127 49 A HN -0.544 7.468 8.150 -0.025 0.123 0.543 50 K N 5.009 125.396 120.400 -0.023 0.000 2.380 50 K HA -0.132 4.169 4.320 -0.032 0.000 0.267 50 K C -1.122 175.462 176.600 -0.027 0.000 0.990 50 K CA 0.284 56.556 56.287 -0.024 0.000 0.946 50 K CB 0.656 33.148 32.500 -0.013 0.000 0.937 50 K HN -0.627 7.614 8.250 -0.016 0.000 0.491 51 V N -4.595 115.296 119.914 -0.039 0.000 3.130 51 V HA 0.777 5.027 4.120 -0.010 -0.136 0.310 51 V C -1.254 174.832 176.094 -0.014 0.000 1.158 51 V CA -2.860 59.414 62.300 -0.044 0.000 1.029 51 V CB 4.005 35.748 31.823 -0.133 0.000 1.057 51 V HN -0.385 7.779 8.190 -0.043 0.000 0.436 52 S N 0.203 115.933 115.700 0.049 0.000 2.608 52 S HA 0.310 4.812 4.470 0.053 0.000 0.291 52 S C -0.289 174.333 174.600 0.036 0.000 1.146 52 S CA -1.898 56.366 58.200 0.106 0.000 1.043 52 S CB 1.540 64.871 63.200 0.218 0.000 1.037 52 S HN 0.023 8.398 8.310 0.107 0.000 0.520 53 D N 1.934 122.363 120.400 0.048 0.000 2.740 53 D HA 0.235 4.825 4.640 -0.084 0.000 0.301 53 D C -0.200 176.193 176.300 0.156 0.000 1.408 53 D CA -0.210 53.811 54.000 0.036 0.000 0.808 53 D CB -0.436 40.349 40.800 -0.025 0.000 1.128 53 D HN 0.317 8.720 8.370 0.054 0.000 0.465 54 S N -1.152 114.672 115.700 0.207 0.000 2.484 54 S HA 0.135 4.669 4.470 0.108 0.000 0.242 54 S C -0.043 174.643 174.600 0.143 0.000 1.158 54 S CA -0.742 57.539 58.200 0.136 0.000 1.162 54 S CB 0.355 63.608 63.200 0.089 0.000 0.850 54 S HN 0.009 8.477 8.310 0.264 0.000 0.477 55 A N 1.162 124.106 122.820 0.206 0.000 2.578 55 A HA -0.318 4.119 4.320 0.196 0.000 0.298 55 A C -0.673 176.947 177.584 0.059 0.000 1.472 55 A CA 1.310 53.435 52.037 0.147 0.000 0.734 55 A CB -1.664 17.408 19.000 0.120 0.000 1.091 55 A HN -0.175 8.107 8.150 0.328 0.065 0.426 56 T N -2.467 112.087 114.554 -0.000 0.000 3.860 56 T HA -0.394 3.880 4.350 -0.127 0.000 0.378 56 T C -0.100 174.592 174.700 -0.012 0.000 0.761 56 T CA 1.082 63.144 62.100 -0.064 0.000 2.004 56 T CB -1.263 67.559 68.868 -0.077 0.000 1.778 56 T HN 0.291 8.533 8.240 0.005 0.000 0.801 57 N N -0.689 118.021 118.700 0.016 0.000 2.354 57 N HA -0.163 4.587 4.740 0.015 0.000 0.179 57 N C -0.076 175.438 175.510 0.007 0.000 1.021 57 N CA 1.766 54.828 53.050 0.019 0.000 0.887 57 N CB 0.242 38.750 38.487 0.035 0.000 0.974 57 N HN 0.275 8.681 8.380 0.042 0.000 0.437 58 I N -1.027 119.542 120.570 -0.000 0.000 2.662 58 I HA 0.026 4.196 4.170 0.000 0.000 0.291 58 I C 0.239 176.340 176.117 -0.026 0.000 1.046 58 I CA -0.647 60.649 61.300 -0.008 0.000 1.361 58 I CB 0.863 38.862 38.000 -0.002 0.000 1.429 58 I HN -0.780 7.422 8.210 0.001 0.009 0.558 59 c N 4.578 123.167 118.600 -0.019 0.000 3.305 59 c HA 0.158 4.715 4.570 -0.021 0.000 0.566 59 c C 0.778 174.851 174.090 -0.028 0.000 1.178 59 c CA -2.210 54.107 56.329 -0.020 0.000 1.317 59 c CB -3.166 39.337 42.510 -0.011 0.000 1.634 59 c HN 0.447 8.671 8.230 -0.012 0.000 0.643 60 G N 0.000 108.772 108.800 -0.047 0.000 5.446 60 G HA2 0.000 nan 3.960 nan 0.000 0.244 60 G HA3 0.000 3.909 3.960 -0.085 0.000 0.244 60 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 60 G HN 0.000 8.186 8.290 -0.057 0.070 0.925