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 1irh_1_A DATA FIRST_RESID 1 DATA SEQUENCE EFHGPSWcLT PADRGLcRAN ENRFYYNSVI GKcRPFKYSG cGGNENNFTS DATA SEQUENCE KQEcLRAcKK G 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 E HA 0.000 4.186 4.350 -0.274 0.000 0.291 1 E C 0.000 176.347 176.600 -0.422 0.000 1.382 1 E CA 0.000 56.185 56.400 -0.359 0.000 0.976 1 E CB 0.000 29.340 29.700 -0.601 0.000 0.812 2 F N 1.816 121.774 119.950 0.014 0.000 2.371 2 F HA 0.232 4.779 4.527 0.033 0.000 0.329 2 F C 1.034 176.880 175.800 0.076 0.000 1.107 2 F CA -0.620 57.396 58.000 0.027 0.000 1.137 2 F CB 0.880 39.871 39.000 -0.016 0.000 1.214 2 F HN -0.326 7.948 8.300 -0.043 0.000 0.536 3 H N 1.610 120.776 119.070 0.160 0.000 2.353 3 H HA -0.153 4.440 4.556 0.061 0.000 0.300 3 H C 0.366 175.740 175.328 0.076 0.000 1.090 3 H CA -0.106 55.995 56.048 0.088 0.000 1.327 3 H CB 0.544 30.355 29.762 0.080 0.000 1.383 3 H HN 0.268 8.778 8.280 0.383 0.000 0.508 4 G N -0.347 108.451 108.800 -0.003 0.000 3.026 4 G HA2 -0.202 3.702 3.960 -0.094 0.000 0.252 4 G HA3 -0.202 3.678 3.960 -0.133 0.000 0.252 4 G C -1.670 173.102 174.900 -0.212 0.000 1.070 4 G CA 0.060 45.084 45.100 -0.127 0.000 1.183 4 G HN 0.150 8.509 8.290 0.127 0.007 0.571 5 P HA 0.092 4.513 4.420 0.002 0.000 0.310 5 P C -0.708 176.524 177.300 -0.113 0.000 1.309 5 P CA -0.696 62.335 63.100 -0.114 0.000 0.753 5 P CB 0.861 32.403 31.700 -0.265 0.000 1.491 6 S N -2.323 113.391 115.700 0.023 0.000 2.941 6 S HA 0.195 4.659 4.470 -0.010 0.000 0.248 6 S C -1.025 173.705 174.600 0.216 0.000 0.962 6 S CA -0.384 57.868 58.200 0.086 0.000 1.092 6 S CB 0.781 64.066 63.200 0.142 0.000 1.113 6 S HN 0.261 8.713 8.310 0.236 0.000 0.512 7 W N -3.892 117.407 121.300 -0.001 0.000 0.970 7 W HA 0.275 4.940 4.660 0.009 0.000 0.175 7 W C -2.542 173.994 176.519 0.028 0.000 0.710 7 W CA -1.808 55.542 57.345 0.007 0.000 0.916 7 W CB -1.677 27.779 29.460 -0.006 0.000 0.793 7 W HN -0.572 7.259 8.180 -0.582 0.000 0.389 8 c N 0.229 118.587 118.600 -0.404 0.000 2.964 8 c HA 0.193 4.661 4.570 -0.170 0.000 0.358 8 c C -0.257 173.767 174.090 -0.111 0.000 1.289 8 c CA -0.199 55.913 56.329 -0.362 0.000 1.856 8 c CB 0.205 42.269 42.510 -0.743 0.000 2.488 8 c HN -0.371 7.582 8.230 -0.462 0.000 0.604 9 L N -3.147 118.023 121.223 -0.087 0.000 2.857 9 L HA 0.233 4.622 4.340 0.081 0.000 0.249 9 L C -0.450 176.467 176.870 0.078 0.000 1.172 9 L CA -0.299 54.553 54.840 0.020 0.000 0.980 9 L CB 0.126 42.162 42.059 -0.039 0.000 1.299 9 L HN -0.447 7.690 8.230 -0.156 0.000 0.535 10 T N 1.456 116.069 114.554 0.098 0.000 2.899 10 T HA 0.152 4.539 4.350 0.062 0.000 0.295 10 T C -1.710 173.061 174.700 0.119 0.000 1.033 10 T CA -2.147 60.008 62.100 0.092 0.000 1.084 10 T CB 0.940 69.862 68.868 0.089 0.000 0.979 10 T HN -0.622 7.605 8.240 0.088 0.065 0.532 11 P HA -0.040 4.390 4.420 0.017 0.000 0.268 11 P C -1.350 175.729 177.300 -0.368 0.000 1.205 11 P CA -0.723 62.328 63.100 -0.083 0.000 0.771 11 P CB 0.656 32.315 31.700 -0.069 0.000 0.858 12 A N 2.411 124.599 122.820 -1.053 0.000 2.526 12 A HA -0.233 3.345 4.320 -1.237 0.000 0.267 12 A C -0.329 176.913 177.584 -0.569 0.000 1.095 12 A CA 0.468 51.659 52.037 -1.410 0.000 0.775 12 A CB -0.012 17.504 19.000 -2.473 0.000 1.036 12 A HN 0.072 7.480 8.150 -1.238 0.000 0.510 13 D N 3.461 123.731 120.400 -0.218 0.000 2.389 13 D HA -0.238 4.408 4.640 0.009 0.000 0.263 13 D C -0.983 175.494 176.300 0.296 0.000 1.255 13 D CA 0.908 54.954 54.000 0.076 0.000 0.914 13 D CB 0.734 41.654 40.800 0.200 0.000 1.116 13 D HN 0.011 8.247 8.370 -0.224 0.000 0.502 14 R N 5.553 126.151 120.500 0.163 0.000 2.674 14 R HA 0.187 4.691 4.340 0.274 0.000 0.270 14 R C -1.356 174.977 176.300 0.056 0.000 1.492 14 R CA -0.588 55.630 56.100 0.198 0.000 1.624 14 R CB 0.040 30.481 30.300 0.236 0.000 1.307 14 R HN 0.022 8.327 8.270 0.059 0.000 0.683 15 G N 1.306 110.111 108.800 0.008 0.000 3.967 15 G HA2 0.119 4.061 3.960 -0.030 0.000 0.275 15 G HA3 0.119 4.075 3.960 -0.007 0.000 0.275 15 G C -2.536 172.341 174.900 -0.039 0.000 3.717 15 G CA 0.870 45.958 45.100 -0.020 0.000 0.565 15 G HN 0.115 8.410 8.290 0.008 0.000 0.255 16 L N 0.985 122.160 121.223 -0.079 0.000 2.266 16 L HA 0.322 4.632 4.340 -0.050 0.000 0.126 16 L C -0.142 176.670 176.870 -0.096 0.000 1.492 16 L CA 0.949 55.743 54.840 -0.078 0.000 1.007 16 L CB 1.711 43.720 42.059 -0.083 0.000 1.974 16 L HN -0.423 7.742 8.230 -0.108 0.000 0.473 17 c N -0.229 118.284 118.600 -0.144 0.000 2.820 17 c HA 0.001 4.517 4.570 -0.091 0.000 0.287 17 c C -0.394 173.626 174.090 -0.118 0.000 1.664 17 c CA 0.608 56.861 56.329 -0.127 0.000 2.071 17 c CB 0.443 42.855 42.510 -0.164 0.000 2.008 17 c HN 0.091 8.200 8.230 -0.202 0.000 0.619 18 R N 0.600 121.040 120.500 -0.101 0.000 2.738 18 R HA 0.021 4.310 4.340 -0.085 0.000 0.280 18 R C -1.974 174.277 176.300 -0.083 0.000 1.456 18 R CA -0.390 55.661 56.100 -0.082 0.000 1.612 18 R CB -0.903 29.363 30.300 -0.058 0.000 1.286 18 R HN 0.319 8.532 8.270 -0.095 0.000 0.660 19 A N 1.258 124.012 122.820 -0.109 0.000 2.374 19 A HA 0.288 4.566 4.320 -0.069 0.000 0.305 19 A C -1.334 176.189 177.584 -0.101 0.000 1.053 19 A CA -0.842 51.139 52.037 -0.093 0.000 0.726 19 A CB 2.794 21.736 19.000 -0.096 0.000 1.229 19 A HN -0.417 7.647 8.150 -0.145 0.000 0.431 20 N N 2.392 121.047 118.700 -0.074 0.000 2.968 20 N HA -0.038 4.650 4.740 -0.086 0.000 0.271 20 N C -0.899 174.566 175.510 -0.075 0.000 1.174 20 N CA -0.851 52.154 53.050 -0.074 0.000 1.096 20 N CB -1.254 37.201 38.487 -0.052 0.000 1.403 20 N HN 0.317 8.661 8.380 -0.059 0.000 0.522 21 E N 2.005 122.150 120.200 -0.093 0.000 3.601 21 E HA 0.075 4.396 4.350 -0.049 0.000 0.273 21 E C -1.066 175.457 176.600 -0.129 0.000 1.368 21 E CA -0.727 55.628 56.400 -0.075 0.000 1.286 21 E CB 1.598 31.281 29.700 -0.028 0.000 1.383 21 E HN -0.068 8.188 8.360 -0.116 0.034 0.746 22 N N -1.888 116.730 118.700 -0.136 0.000 2.732 22 N HA 0.103 4.806 4.740 -0.289 -0.136 0.235 22 N C -1.054 174.322 175.510 -0.223 0.000 1.466 22 N CA -0.529 52.394 53.050 -0.212 0.000 0.751 22 N CB 0.495 38.908 38.487 -0.124 0.000 1.317 22 N HN 0.082 8.415 8.380 -0.078 0.000 0.525 23 R N -0.956 119.322 120.500 -0.370 0.000 2.528 23 R HA 0.435 4.921 4.340 0.097 -0.088 0.271 23 R C -1.475 174.890 176.300 0.109 0.000 1.056 23 R CA -1.921 54.117 56.100 -0.104 0.000 1.117 23 R CB 1.702 31.855 30.300 -0.244 0.000 1.085 23 R HN -0.444 7.432 8.270 -0.657 0.000 0.530 24 F N 0.839 121.001 119.950 0.354 0.000 2.375 24 F HA -0.047 4.714 4.527 0.390 0.000 0.362 24 F C -1.424 174.728 175.800 0.587 0.000 1.129 24 F CA -0.154 58.102 58.000 0.427 0.000 1.154 24 F CB -0.117 39.063 39.000 0.300 0.000 1.205 24 F HN 0.468 9.066 8.300 0.691 0.116 0.513 25 Y N 8.490 129.071 120.300 0.469 0.000 2.313 25 Y HA 0.113 4.801 4.550 0.230 0.000 0.332 25 Y C -2.334 173.696 175.900 0.217 0.000 1.071 25 Y CA -2.539 55.667 58.100 0.177 0.000 1.169 25 Y CB 2.091 40.315 38.460 -0.394 0.000 1.192 25 Y HN 0.241 8.831 8.280 0.662 0.088 0.487 26 Y N 10.308 130.469 120.300 -0.233 0.000 2.531 26 Y HA -0.087 4.327 4.550 -0.226 0.000 0.347 26 Y C -1.516 173.893 175.900 -0.818 0.000 1.024 26 Y CA 0.670 58.552 58.100 -0.363 0.000 1.306 26 Y CB -0.071 38.323 38.460 -0.111 0.000 1.149 26 Y HN -0.405 8.274 8.280 0.381 -0.170 0.527 27 N N 6.919 124.989 118.700 -1.050 0.000 2.470 27 N HA -0.027 4.189 4.740 -0.874 0.000 0.268 27 N C 0.285 175.420 175.510 -0.626 0.000 1.136 27 N CA 0.351 52.926 53.050 -0.792 0.000 0.961 27 N CB 1.655 39.843 38.487 -0.498 0.000 1.067 27 N HN -0.499 7.352 8.380 -0.882 0.000 0.468 28 S N 3.374 118.895 115.700 -0.298 0.000 2.603 28 S HA -0.098 4.329 4.470 -0.072 0.000 0.220 28 S C 0.093 174.622 174.600 -0.119 0.000 0.967 28 S CA 2.263 60.390 58.200 -0.122 0.000 0.920 28 S CB -0.103 63.092 63.200 -0.008 0.000 0.773 28 S HN 0.498 8.672 8.310 -0.227 0.000 0.529 29 V N 0.758 120.579 119.914 -0.155 0.000 2.599 29 V HA -0.259 3.820 4.120 -0.070 0.000 0.237 29 V C 0.743 176.764 176.094 -0.122 0.000 1.081 29 V CA 2.010 64.249 62.300 -0.103 0.000 1.107 29 V CB 0.270 32.046 31.823 -0.078 0.000 0.808 29 V HN -0.329 7.653 8.190 -0.210 0.082 0.486 30 I N -5.365 115.106 120.570 -0.165 0.000 3.035 30 I HA 0.183 4.289 4.170 -0.106 0.000 0.271 30 I C 1.010 177.003 176.117 -0.207 0.000 1.190 30 I CA -0.017 61.192 61.300 -0.151 0.000 1.472 30 I CB 0.506 38.426 38.000 -0.134 0.000 1.116 30 I HN -0.284 7.810 8.210 -0.194 0.000 0.443 31 G N -0.497 108.084 108.800 -0.365 0.000 2.317 31 G HA2 -0.300 3.277 3.960 -0.767 0.000 0.227 31 G HA3 -0.300 3.508 3.960 -0.252 0.000 0.227 31 G C -0.777 173.765 174.900 -0.596 0.000 1.042 31 G CA -0.065 44.732 45.100 -0.505 0.000 0.623 31 G HN -0.417 7.622 8.290 -0.419 0.000 0.509 32 K N 0.229 120.422 120.400 -0.346 0.000 2.382 32 K HA 0.046 4.277 4.320 -0.149 0.000 0.275 32 K C -0.102 176.345 176.600 -0.255 0.000 1.009 32 K CA -0.083 56.074 56.287 -0.216 0.000 0.970 32 K CB 0.850 33.283 32.500 -0.112 0.000 0.934 32 K HN -0.349 7.642 8.250 -0.269 0.098 0.479 33 c N 3.286 121.839 118.600 -0.078 0.000 2.520 33 c HA 0.191 4.881 4.570 -0.084 -0.170 0.369 33 c C 0.649 174.857 174.090 0.198 0.000 1.244 33 c CA -0.093 56.278 56.329 0.070 0.000 1.677 33 c CB -2.016 40.640 42.510 0.244 0.000 2.324 33 c HN 0.456 8.674 8.230 -0.020 0.000 0.557 34 R N 8.034 128.571 120.500 0.062 0.000 2.234 34 R HA 0.366 4.757 4.340 0.084 0.000 0.324 34 R C -2.019 174.348 176.300 0.112 0.000 1.054 34 R CA -3.041 53.110 56.100 0.085 0.000 0.912 34 R CB 0.591 30.915 30.300 0.040 0.000 1.030 34 R HN 0.026 8.242 8.270 -0.090 0.000 0.455 35 P HA 0.251 4.595 4.420 -0.460 -0.201 0.268 35 P C -1.141 176.194 177.300 0.058 0.000 1.204 35 P CA -0.150 62.736 63.100 -0.357 0.000 0.768 35 P CB 0.275 31.532 31.700 -0.737 0.000 0.842 36 F N 1.420 121.310 119.950 -0.100 0.000 2.599 36 F HA 0.441 4.955 4.527 -0.022 0.000 0.311 36 F C -1.867 173.937 175.800 0.007 0.000 1.076 36 F CA -2.522 55.470 58.000 -0.013 0.000 0.937 36 F CB 2.816 41.842 39.000 0.044 0.000 1.282 36 F HN 0.804 9.099 8.300 0.166 0.105 0.460 37 K N 3.915 124.211 120.400 -0.174 0.000 2.166 37 K HA -0.103 4.318 4.320 -0.268 -0.262 0.273 37 K C -0.868 175.547 176.600 -0.307 0.000 1.095 37 K CA -0.313 55.831 56.287 -0.238 0.000 0.985 37 K CB -0.777 31.674 32.500 -0.082 0.000 1.172 37 K HN 0.194 8.461 8.250 0.028 0.000 0.401 38 Y N 7.405 127.258 120.300 -0.746 0.000 2.425 38 Y HA -0.070 4.281 4.550 -0.332 0.000 0.331 38 Y C 1.156 176.942 175.900 -0.189 0.000 1.157 38 Y CA -0.472 57.322 58.100 -0.511 0.000 1.372 38 Y CB 1.280 39.396 38.460 -0.573 0.000 1.253 38 Y HN -0.446 7.487 8.280 -0.578 0.000 0.536 39 S N 6.632 121.980 115.700 -0.587 0.000 2.348 39 S HA -0.242 4.182 4.470 -0.272 -0.117 0.221 39 S C 0.546 174.813 174.600 -0.556 0.000 1.033 39 S CA 3.737 61.659 58.200 -0.464 0.000 1.010 39 S CB 0.734 63.714 63.200 -0.367 0.000 0.891 39 S HN 0.440 8.442 8.310 -0.512 0.000 0.442 40 G N -3.858 104.345 108.800 -0.995 0.000 2.061 40 G HA2 -0.193 3.582 3.960 -0.309 0.000 0.059 40 G HA3 -0.193 3.604 3.960 -0.272 0.000 0.059 40 G C -2.638 172.082 174.900 -0.300 0.000 1.013 40 G CA -0.656 44.153 45.100 -0.485 0.000 1.185 40 G HN -0.188 7.027 8.290 -1.792 0.000 0.410 41 c N 3.069 121.586 118.600 -0.137 0.000 2.641 41 c HA -0.030 4.546 4.570 0.010 0.000 0.412 41 c C 0.533 174.598 174.090 -0.041 0.000 1.312 41 c CA -1.180 55.122 56.329 -0.046 0.000 1.838 41 c CB -1.213 41.272 42.510 -0.043 0.000 2.682 41 c HN 0.020 8.172 8.230 -0.130 0.000 0.627 42 G N 0.751 109.567 108.800 0.025 0.000 2.757 42 G HA2 -0.228 3.759 3.960 0.044 0.000 0.686 42 G HA3 -0.228 3.739 3.960 0.011 0.000 0.686 42 G C -1.538 173.432 174.900 0.116 0.000 1.452 42 G CA -0.402 44.723 45.100 0.042 0.000 0.922 42 G HN 0.280 8.594 8.290 0.039 0.000 0.588 43 G N -0.495 108.379 108.800 0.123 0.000 2.334 43 G HA2 -0.158 4.187 3.960 0.145 0.000 0.315 43 G HA3 -0.158 4.039 3.960 0.357 -0.023 0.315 43 G C -1.821 173.151 174.900 0.121 0.000 1.284 43 G CA -0.374 44.840 45.100 0.189 0.000 0.985 43 G HN 0.218 8.554 8.290 0.078 0.000 0.504 44 N N 0.864 119.624 118.700 0.101 0.000 2.328 44 N HA 0.026 4.798 4.740 0.054 0.000 0.277 44 N C -0.477 175.034 175.510 0.003 0.000 1.286 44 N CA -0.236 52.847 53.050 0.054 0.000 0.949 44 N CB 0.354 38.879 38.487 0.064 0.000 1.136 44 N HN 0.109 8.565 8.380 0.127 0.000 0.550 45 E N -1.428 118.767 120.200 -0.009 0.000 2.499 45 E HA 0.151 4.415 4.350 -0.143 0.000 0.207 45 E C -1.132 175.387 176.600 -0.134 0.000 1.034 45 E CA 0.551 56.879 56.400 -0.121 0.000 1.098 45 E CB -0.325 29.237 29.700 -0.230 0.000 1.148 45 E HN 0.288 8.686 8.360 0.062 0.000 0.447 46 N N -0.712 117.911 118.700 -0.128 0.000 2.338 46 N HA 0.024 4.505 4.740 -0.432 0.000 0.251 46 N C -1.466 173.688 175.510 -0.594 0.000 1.199 46 N CA -0.750 52.127 53.050 -0.288 0.000 0.879 46 N CB 0.186 38.743 38.487 0.117 0.000 1.159 46 N HN -0.200 8.047 8.380 -0.087 0.081 0.514 47 N N 1.742 120.109 118.700 -0.554 0.000 2.555 47 N HA 0.036 4.664 4.740 -0.186 0.000 0.244 47 N C -1.222 174.066 175.510 -0.370 0.000 1.114 47 N CA -0.035 52.768 53.050 -0.412 0.000 0.963 47 N CB -0.532 37.628 38.487 -0.545 0.000 1.276 47 N HN -0.121 7.914 8.380 -0.462 0.068 0.510 48 F N 2.097 122.156 119.950 0.181 0.000 2.371 48 F HA 0.177 4.776 4.527 0.121 0.000 0.329 48 F C 1.082 177.020 175.800 0.230 0.000 1.107 48 F CA -0.182 57.927 58.000 0.182 0.000 1.137 48 F CB 1.386 40.515 39.000 0.215 0.000 1.214 48 F HN -0.485 7.896 8.300 0.134 0.000 0.536 49 T N 1.066 115.838 114.554 0.363 0.000 3.015 49 T HA -0.001 4.552 4.350 0.338 0.000 0.250 49 T C -0.820 174.049 174.700 0.282 0.000 1.057 49 T CA 0.159 62.443 62.100 0.305 0.000 1.066 49 T CB 0.049 69.022 68.868 0.174 0.000 0.959 49 T HN 0.630 9.073 8.240 0.339 0.000 0.488 50 S N 0.264 116.001 115.700 0.061 0.000 2.823 50 S HA 0.187 4.426 4.470 -0.385 0.000 0.316 50 S C -0.772 173.386 174.600 -0.736 0.000 1.116 50 S CA -0.969 57.037 58.200 -0.323 0.000 0.911 50 S CB 2.484 65.595 63.200 -0.148 0.000 1.276 50 S HN -0.749 7.643 8.310 0.137 0.000 0.565 51 K N -0.717 119.227 120.400 -0.761 0.000 2.350 51 K HA 0.117 4.056 4.320 -0.634 0.000 0.196 51 K C 1.933 178.349 176.600 -0.307 0.000 1.084 51 K CA 1.266 57.183 56.287 -0.617 0.000 0.967 51 K CB 0.437 32.594 32.500 -0.571 0.000 0.950 51 K HN 0.282 8.188 8.250 -0.573 0.000 0.512 52 Q N -0.521 119.137 119.800 -0.238 0.000 2.224 52 Q HA -0.272 3.987 4.340 -0.135 0.000 0.203 52 Q C 1.942 177.847 176.000 -0.158 0.000 0.970 52 Q CA 3.474 59.184 55.803 -0.155 0.000 0.865 52 Q CB -0.260 28.411 28.738 -0.113 0.000 0.922 52 Q HN 0.398 8.517 8.270 -0.253 0.000 0.445 53 E N -0.810 119.284 120.200 -0.177 0.000 2.122 53 E HA -0.179 4.097 4.350 -0.122 0.000 0.190 53 E C 1.475 177.841 176.600 -0.391 0.000 0.977 53 E CA 2.577 58.871 56.400 -0.175 0.000 0.820 53 E CB 0.001 29.664 29.700 -0.063 0.000 0.770 53 E HN -0.110 8.115 8.360 -0.185 0.024 0.462 54 c N -0.076 118.206 118.600 -0.530 0.000 2.432 54 c HA -0.286 3.180 4.570 -1.840 0.000 0.277 54 c C 1.945 175.763 174.090 -0.453 0.000 1.249 54 c CA 2.978 58.798 56.329 -0.849 0.000 1.725 54 c CB -1.613 40.648 42.510 -0.415 0.000 2.028 54 c HN -0.097 7.906 8.230 -0.378 0.000 0.477 55 L N -1.144 119.936 121.223 -0.238 0.000 2.072 55 L HA -0.338 3.964 4.340 -0.064 0.000 0.205 55 L C 2.130 178.906 176.870 -0.157 0.000 1.079 55 L CA 2.913 57.675 54.840 -0.130 0.000 0.752 55 L CB -0.416 41.595 42.059 -0.080 0.000 0.906 55 L HN -0.319 7.775 8.230 -0.226 0.000 0.436 56 R N -1.836 118.572 120.500 -0.154 0.000 2.293 56 R HA -0.321 3.968 4.340 -0.084 0.000 0.219 56 R C 1.799 178.029 176.300 -0.117 0.000 1.091 56 R CA 2.679 58.712 56.100 -0.110 0.000 1.004 56 R CB -0.462 29.785 30.300 -0.088 0.000 0.865 56 R HN -0.430 7.739 8.270 -0.167 0.000 0.469 57 A N -0.772 121.935 122.820 -0.188 0.000 1.941 57 A HA -0.030 4.269 4.320 -0.034 0.000 0.214 57 A C 1.480 178.939 177.584 -0.208 0.000 1.368 57 A CA 1.785 53.743 52.037 -0.131 0.000 0.651 57 A CB -0.488 18.424 19.000 -0.146 0.000 1.064 57 A HN -0.311 7.502 8.150 -0.273 0.174 0.492 58 c N -2.154 116.213 118.600 -0.389 0.000 2.450 58 c HA -0.112 4.141 4.570 -0.529 0.000 0.279 58 c C 2.159 175.967 174.090 -0.470 0.000 1.335 58 c CA 1.946 57.925 56.329 -0.583 0.000 1.749 58 c CB -1.023 40.822 42.510 -1.108 0.000 1.963 58 c HN -0.250 7.705 8.230 -0.459 0.000 0.501 59 K N -1.387 118.823 120.400 -0.317 0.000 2.128 59 K HA -0.107 4.099 4.320 -0.190 0.000 0.202 59 K C -0.054 176.474 176.600 -0.120 0.000 1.050 59 K CA 0.609 56.791 56.287 -0.174 0.000 0.966 59 K CB 1.329 33.785 32.500 -0.074 0.000 0.759 59 K HN -0.249 7.820 8.250 -0.302 0.000 0.454 60 K N -0.782 119.555 120.400 -0.105 0.000 5.728 60 K HA -0.295 4.136 4.320 -0.051 -0.142 0.427 60 K C -1.314 175.271 176.600 -0.025 0.000 1.056 60 K CA 0.912 57.166 56.287 -0.054 0.000 1.274 60 K CB -1.168 31.309 32.500 -0.038 0.000 1.831 60 K HN 0.028 8.027 8.250 -0.131 0.173 0.384 61 G N 0.000 108.785 108.800 -0.025 0.000 5.446 61 G HA2 0.000 nan 3.960 nan 0.000 0.244 61 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 61 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 61 G HN 0.000 8.269 8.290 -0.036 0.000 0.925