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 1haf_1_A DATA FIRST_RESID 1 DATA SEQUENCE SHLVKcAEKE KTFcVNGGEc FMVKDLSNPS RYLcKcQPGF TGARcTENVP DATA SEQUENCE MKVQNQEKAE ELY 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 S HA 0.000 4.481 4.470 0.018 0.000 0.327 1 S C 0.000 174.617 174.600 0.028 0.000 1.055 1 S CA 0.000 58.212 58.200 0.020 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 H N 2.673 121.734 119.070 -0.016 0.000 2.551 2 H HA 0.134 4.671 4.556 -0.032 0.000 0.358 2 H C -1.057 174.268 175.328 -0.006 0.000 1.151 2 H CA -0.502 55.536 56.048 -0.018 0.000 1.374 2 H CB 2.380 32.135 29.762 -0.011 0.000 1.473 2 H HN -0.552 7.828 8.280 0.166 0.000 0.574 3 L N 4.855 126.109 121.223 0.053 0.000 2.375 3 L HA 0.124 4.705 4.340 0.129 -0.163 0.276 3 L C -0.945 176.121 176.870 0.326 0.000 1.162 3 L CA -0.430 54.462 54.840 0.086 0.000 0.991 3 L CB -0.736 41.168 42.059 -0.258 0.000 1.315 3 L HN 0.299 8.328 8.230 -0.335 0.000 0.431 4 V N 4.692 124.805 119.914 0.331 0.000 2.546 4 V HA 0.125 4.431 4.120 0.311 0.000 0.284 4 V C -1.020 175.285 176.094 0.352 0.000 1.050 4 V CA -2.399 60.081 62.300 0.299 0.000 0.981 4 V CB 2.762 34.672 31.823 0.145 0.000 0.990 4 V HN 0.118 8.457 8.190 0.248 0.000 0.474 5 K N 7.584 128.165 120.400 0.301 0.000 2.448 5 K HA -0.213 4.128 4.320 -0.195 -0.138 0.278 5 K C -0.400 176.198 176.600 -0.004 0.000 1.009 5 K CA 0.730 57.032 56.287 0.025 0.000 0.995 5 K CB 0.018 32.490 32.500 -0.047 0.000 0.917 5 K HN 0.070 8.494 8.250 0.290 0.000 0.481 6 c N 5.830 124.392 118.600 -0.064 0.000 2.642 6 c HA -0.216 4.395 4.570 0.069 0.000 0.420 6 c C 0.439 174.521 174.090 -0.013 0.000 1.349 6 c CA 0.697 57.031 56.329 0.008 0.000 1.821 6 c CB -1.456 41.061 42.510 0.011 0.000 2.637 6 c HN -0.100 7.905 8.230 -0.199 0.106 0.605 7 A N 4.283 127.112 122.820 0.014 0.000 2.429 7 A HA -0.043 4.274 4.320 -0.004 0.000 0.242 7 A C 0.762 178.342 177.584 -0.006 0.000 1.088 7 A CA -0.218 51.822 52.037 0.004 0.000 0.784 7 A CB 1.043 20.051 19.000 0.013 0.000 1.038 7 A HN 0.269 8.442 8.150 0.039 0.000 0.501 8 E N 1.907 122.101 120.200 -0.011 0.000 2.097 8 E HA -0.473 3.861 4.350 -0.027 0.000 0.196 8 E C 1.515 178.109 176.600 -0.011 0.000 1.000 8 E CA 2.826 59.216 56.400 -0.017 0.000 0.804 8 E CB -0.458 29.233 29.700 -0.015 0.000 0.740 8 E HN 0.510 8.864 8.360 -0.009 0.000 0.454 9 K N -4.555 115.844 120.400 -0.001 0.000 2.211 9 K HA -0.265 4.056 4.320 0.002 0.000 0.204 9 K C 1.027 177.634 176.600 0.011 0.000 1.047 9 K CA 2.143 58.434 56.287 0.006 0.000 0.935 9 K CB -0.567 31.941 32.500 0.013 0.000 0.728 9 K HN 0.030 8.281 8.250 0.002 0.000 0.452 10 E N -2.890 117.317 120.200 0.011 0.000 2.447 10 E HA 0.017 4.364 4.350 -0.005 0.000 0.204 10 E C 1.554 178.140 176.600 -0.022 0.000 0.977 10 E CA 0.392 56.792 56.400 0.001 0.000 0.950 10 E CB 1.203 30.936 29.700 0.055 0.000 0.975 10 E HN -0.291 7.917 8.360 0.010 0.158 0.496 11 K N 0.150 120.533 120.400 -0.028 0.000 2.280 11 K HA -0.218 4.064 4.320 -0.064 0.000 0.202 11 K C 1.554 178.120 176.600 -0.057 0.000 1.047 11 K CA 3.224 59.478 56.287 -0.056 0.000 0.942 11 K CB -0.669 31.786 32.500 -0.075 0.000 0.739 11 K HN 0.236 8.362 8.250 -0.023 0.111 0.457 12 T N -1.078 113.450 114.554 -0.043 0.000 3.085 12 T HA -0.126 4.175 4.350 -0.083 0.000 0.263 12 T C 0.926 175.578 174.700 -0.080 0.000 1.127 12 T CA 1.661 63.724 62.100 -0.062 0.000 1.103 12 T CB -0.676 68.165 68.868 -0.046 0.000 0.921 12 T HN -0.426 7.749 8.240 -0.028 0.048 0.510 13 F N 4.805 124.622 119.950 -0.220 0.000 2.184 13 F HA -0.360 4.020 4.527 -0.244 0.000 0.301 13 F C -1.181 174.481 175.800 -0.231 0.000 1.076 13 F CA 3.309 61.132 58.000 -0.296 0.000 1.295 13 F CB 0.359 39.002 39.000 -0.594 0.000 1.026 13 F HN -0.319 7.830 8.300 0.048 0.180 0.494 14 c N -1.811 116.639 118.600 -0.250 0.000 2.346 14 c HA 0.519 5.054 4.570 -0.366 -0.185 0.326 14 c C -0.625 173.342 174.090 -0.206 0.000 1.224 14 c CA -1.412 54.761 56.329 -0.260 0.000 1.408 14 c CB 0.831 43.262 42.510 -0.132 0.000 2.089 14 c HN -0.864 7.259 8.230 -0.111 0.040 0.456 15 V N 2.398 122.173 119.914 -0.232 0.000 3.503 15 V HA 0.262 4.269 4.120 -0.188 0.000 0.294 15 V C 0.161 176.059 176.094 -0.327 0.000 1.102 15 V CA -2.088 60.077 62.300 -0.224 0.000 0.979 15 V CB 1.293 33.005 31.823 -0.187 0.000 1.240 15 V HN 0.532 8.571 8.190 -0.251 0.000 0.444 16 N N 0.032 118.520 118.700 -0.353 0.000 2.725 16 N HA -0.307 4.216 4.740 -0.360 0.000 0.251 16 N C 0.044 175.269 175.510 -0.476 0.000 1.031 16 N CA 0.905 53.627 53.050 -0.546 0.000 0.720 16 N CB -2.282 35.475 38.487 -1.216 0.000 0.930 16 N HN 0.664 8.896 8.380 -0.248 0.000 0.543 17 G N -7.676 100.966 108.800 -0.264 0.000 2.168 17 G HA2 -0.363 3.519 3.960 -0.131 0.000 0.257 17 G HA3 -0.363 3.508 3.960 -0.149 0.000 0.257 17 G C 0.005 174.809 174.900 -0.161 0.000 0.997 17 G CA 0.098 45.093 45.100 -0.174 0.000 0.708 17 G HN 0.131 8.289 8.290 -0.220 0.000 0.520 18 G N -0.508 108.174 108.800 -0.197 0.000 2.335 18 G HA2 -0.166 3.733 3.960 -0.102 0.000 0.268 18 G HA3 -0.166 3.755 3.960 -0.148 -0.050 0.268 18 G C -0.531 174.310 174.900 -0.099 0.000 1.228 18 G CA -0.428 44.592 45.100 -0.134 0.000 0.968 18 G HN -0.489 7.468 8.290 -0.251 0.182 0.459 19 E N 5.247 125.417 120.200 -0.050 0.000 1.858 19 E HA -0.036 4.190 4.350 -0.206 0.000 0.267 19 E C -1.410 175.034 176.600 -0.260 0.000 1.215 19 E CA -1.002 55.318 56.400 -0.134 0.000 0.952 19 E CB -0.137 29.590 29.700 0.043 0.000 1.058 19 E HN -0.177 8.188 8.360 0.009 0.000 0.407 20 c N 5.430 123.835 118.600 -0.326 0.000 2.576 20 c HA -0.045 4.535 4.570 0.017 0.000 0.401 20 c C -1.076 172.727 174.090 -0.479 0.000 1.314 20 c CA 0.298 56.507 56.329 -0.199 0.000 1.855 20 c CB -0.951 41.510 42.510 -0.083 0.000 2.537 20 c HN 0.233 8.299 8.230 -0.274 0.000 0.578 21 F N 7.088 127.125 119.950 0.145 0.000 2.631 21 F HA 0.665 5.390 4.527 0.114 -0.130 0.328 21 F C -1.495 174.400 175.800 0.159 0.000 1.067 21 F CA -1.949 56.127 58.000 0.127 0.000 0.969 21 F CB 4.557 43.612 39.000 0.091 0.000 1.332 21 F HN 0.518 8.900 8.300 0.297 0.096 0.490 22 M N -0.532 119.243 119.600 0.291 0.000 2.386 22 M HA 0.491 5.134 4.480 0.036 -0.141 0.293 22 M C -2.016 174.325 176.300 0.069 0.000 1.120 22 M CA -0.973 54.385 55.300 0.097 0.000 0.909 22 M CB 4.926 37.532 32.600 0.011 0.000 1.661 22 M HN 0.650 9.144 8.290 0.340 0.000 0.452 23 V N 6.272 126.181 119.914 -0.009 0.000 2.326 23 V HA 0.051 4.325 4.120 0.032 -0.135 0.249 23 V C -0.642 175.446 176.094 -0.010 0.000 1.114 23 V CA -0.541 61.759 62.300 -0.000 0.000 1.028 23 V CB -1.712 30.098 31.823 -0.022 0.000 1.170 23 V HN 0.514 8.657 8.190 -0.079 0.000 0.494 24 K N 8.664 129.083 120.400 0.031 0.000 2.237 24 K HA -0.176 4.141 4.320 -0.004 0.000 0.283 24 K C -1.565 175.044 176.600 0.016 0.000 1.080 24 K CA -0.749 55.552 56.287 0.023 0.000 0.965 24 K CB -1.063 31.469 32.500 0.053 0.000 1.098 24 K HN 0.529 8.822 8.250 0.072 0.000 0.434 25 D N 1.827 122.222 120.400 -0.008 0.000 2.717 25 D HA 0.045 4.684 4.640 -0.002 0.000 0.223 25 D C -0.556 175.731 176.300 -0.021 0.000 1.240 25 D CA -0.755 53.239 54.000 -0.009 0.000 0.801 25 D CB 2.692 43.487 40.800 -0.008 0.000 1.556 25 D HN -0.511 7.844 8.370 -0.024 0.000 0.462 26 L N 2.630 123.843 121.223 -0.017 0.000 2.437 26 L HA 0.054 4.379 4.340 -0.024 0.000 0.243 26 L C -0.597 176.261 176.870 -0.021 0.000 1.346 26 L CA 1.133 55.961 54.840 -0.020 0.000 1.233 26 L CB -1.546 40.505 42.059 -0.014 0.000 1.436 26 L HN 0.434 8.657 8.230 -0.011 0.000 0.416 27 S N 1.151 116.834 115.700 -0.027 0.000 4.074 27 S HA 0.099 4.555 4.470 -0.023 0.000 0.220 27 S C 0.002 174.580 174.600 -0.036 0.000 1.164 27 S CA -0.405 57.778 58.200 -0.027 0.000 1.020 27 S CB 1.029 64.216 63.200 -0.022 0.000 1.299 27 S HN 0.230 8.463 8.310 -0.034 0.057 0.509 28 N N 4.152 122.823 118.700 -0.048 0.000 2.482 28 N HA 0.185 4.892 4.740 -0.056 0.000 0.260 28 N C -0.757 174.703 175.510 -0.083 0.000 1.236 28 N CA -0.662 52.348 53.050 -0.067 0.000 0.938 28 N CB -0.124 38.312 38.487 -0.084 0.000 1.128 28 N HN -0.643 7.875 8.380 -0.047 -0.166 0.448 29 P HA -0.072 4.303 4.420 -0.075 0.000 0.212 29 P C -0.794 176.411 177.300 -0.159 0.000 1.180 29 P CA 1.148 64.187 63.100 -0.103 0.000 0.906 29 P CB 0.171 31.817 31.700 -0.089 0.000 0.782 30 S N -5.136 110.404 115.700 -0.268 0.000 2.631 30 S HA 0.052 4.348 4.470 -0.362 -0.043 0.159 30 S C -1.817 172.295 174.600 -0.813 0.000 0.896 30 S CA -0.074 57.845 58.200 -0.468 0.000 1.022 30 S CB 0.624 63.554 63.200 -0.451 0.000 1.722 30 S HN -0.411 7.744 8.310 -0.258 0.000 0.520 31 R N 1.003 121.212 120.500 -0.485 0.000 2.449 31 R HA -0.017 4.076 4.340 -0.413 0.000 0.296 31 R C -0.998 175.039 176.300 -0.437 0.000 1.047 31 R CA 0.523 56.383 56.100 -0.399 0.000 1.018 31 R CB 0.317 30.520 30.300 -0.161 0.000 0.962 31 R HN -0.166 8.267 8.270 -0.310 -0.348 0.428 32 Y N 2.502 122.738 120.300 -0.107 0.000 2.354 32 Y HA 0.525 5.179 4.550 -0.053 -0.136 0.322 32 Y C 0.091 176.041 175.900 0.084 0.000 1.253 32 Y CA -0.859 57.207 58.100 -0.057 0.000 1.272 32 Y CB 1.772 40.098 38.460 -0.224 0.000 1.255 32 Y HN 0.071 8.237 8.280 -0.190 0.000 0.500 33 L N 1.222 122.641 121.223 0.326 0.000 2.555 33 L HA 0.328 4.810 4.340 0.237 0.000 0.264 33 L C -2.485 174.597 176.870 0.354 0.000 0.972 33 L CA -0.315 54.689 54.840 0.273 0.000 0.876 33 L CB 2.872 45.041 42.059 0.183 0.000 1.216 33 L HN 0.653 9.022 8.230 0.389 0.095 0.415 34 c N 6.838 125.614 118.600 0.294 0.000 2.281 34 c HA 0.305 5.223 4.570 0.293 -0.172 0.323 34 c C 0.145 174.368 174.090 0.222 0.000 1.270 34 c CA -1.912 54.571 56.329 0.257 0.000 1.559 34 c CB 0.333 42.945 42.510 0.170 0.000 2.239 34 c HN 0.411 8.792 8.230 0.252 0.000 0.488 35 K N 5.561 126.136 120.400 0.293 0.000 2.111 35 K HA 0.130 4.544 4.320 0.157 0.000 0.249 35 K C -0.579 176.106 176.600 0.141 0.000 1.157 35 K CA -0.708 55.708 56.287 0.216 0.000 1.048 35 K CB -1.458 31.210 32.500 0.281 0.000 1.498 35 K HN 0.540 9.051 8.250 0.435 0.000 0.344 36 c N 3.008 121.669 118.600 0.101 0.000 2.580 36 c HA -0.060 4.517 4.570 0.010 0.000 0.371 36 c C 0.242 174.384 174.090 0.088 0.000 1.308 36 c CA 0.639 57.005 56.329 0.061 0.000 2.428 36 c CB 0.297 42.847 42.510 0.067 0.000 2.529 36 c HN -0.125 8.148 8.230 0.109 0.022 0.657 37 Q N 1.354 121.199 119.800 0.076 0.000 2.394 37 Q HA 0.192 4.594 4.340 0.104 0.000 0.248 37 Q C -1.810 174.348 176.000 0.264 0.000 0.992 37 Q CA -2.186 53.706 55.803 0.148 0.000 0.888 37 Q CB -0.301 28.501 28.738 0.108 0.000 1.257 37 Q HN 0.394 8.645 8.270 -0.031 0.000 0.462 38 P HA -0.168 4.312 4.420 0.101 0.000 0.269 38 P C -0.363 176.990 177.300 0.090 0.000 1.252 38 P CA 0.511 63.680 63.100 0.116 0.000 0.780 38 P CB -0.450 31.289 31.700 0.066 0.000 0.829 39 G N 1.900 110.715 108.800 0.024 0.000 2.327 39 G HA2 -0.276 3.599 3.960 -0.141 0.000 0.159 39 G HA3 -0.276 3.536 3.960 -0.247 0.000 0.159 39 G C -2.160 172.431 174.900 -0.515 0.000 1.056 39 G CA -0.168 44.818 45.100 -0.190 0.000 0.751 39 G HN 0.071 8.399 8.290 0.064 0.000 0.488 40 F N -0.972 118.972 119.950 -0.010 0.000 2.599 40 F HA 0.883 5.559 4.527 -0.018 -0.160 0.311 40 F C -1.248 174.545 175.800 -0.013 0.000 1.076 40 F CA -1.171 56.820 58.000 -0.015 0.000 0.937 40 F CB 4.608 43.597 39.000 -0.019 0.000 1.282 40 F HN -0.743 7.627 8.300 0.118 0.000 0.460 41 T N 1.205 115.847 114.554 0.147 0.000 2.843 41 T HA 0.212 4.609 4.350 0.080 0.000 0.302 41 T C -1.737 173.003 174.700 0.068 0.000 1.232 41 T CA -1.023 61.123 62.100 0.077 0.000 1.009 41 T CB 2.844 71.726 68.868 0.024 0.000 1.254 41 T HN 0.814 9.165 8.240 0.185 0.000 0.504 42 G N 0.641 109.463 108.800 0.036 0.000 2.629 42 G HA2 -0.237 3.728 3.960 0.009 0.000 0.686 42 G HA3 -0.237 3.724 3.960 0.002 0.000 0.686 42 G C 0.099 174.994 174.900 -0.010 0.000 1.232 42 G CA -0.606 44.500 45.100 0.010 0.000 0.803 42 G HN -0.398 7.913 8.290 0.035 0.000 0.638 43 A N 1.215 124.017 122.820 -0.030 0.000 1.917 43 A HA -0.234 4.097 4.320 0.019 0.000 0.219 43 A C 0.173 177.649 177.584 -0.180 0.000 1.182 43 A CA 2.312 54.322 52.037 -0.044 0.000 0.633 43 A CB -0.069 18.917 19.000 -0.024 0.000 0.819 43 A HN 0.392 8.528 8.150 -0.023 0.000 0.448 44 R N -6.271 114.069 120.500 -0.266 0.000 2.359 44 R HA 0.211 4.278 4.340 -0.610 -0.093 0.231 44 R C -0.536 175.632 176.300 -0.220 0.000 0.913 44 R CA -1.028 54.831 56.100 -0.402 0.000 1.075 44 R CB -0.319 29.717 30.300 -0.440 0.000 1.087 44 R HN 0.037 8.185 8.270 -0.189 0.009 0.515 45 c N -2.917 115.626 118.600 -0.095 0.000 4.167 45 c HA -0.256 4.417 4.570 0.093 -0.047 0.302 45 c C 0.102 174.205 174.090 0.021 0.000 1.384 45 c CA 0.400 56.731 56.329 0.002 0.000 2.041 45 c CB -2.934 39.553 42.510 -0.037 0.000 1.303 45 c HN 0.127 8.103 8.230 -0.073 0.210 0.718 46 T N -3.122 111.454 114.554 0.037 0.000 2.939 46 T HA -0.159 4.190 4.350 -0.001 0.000 0.254 46 T C 0.110 174.914 174.700 0.173 0.000 1.041 46 T CA 1.659 63.787 62.100 0.047 0.000 1.142 46 T CB 0.832 69.689 68.868 -0.018 0.000 0.874 46 T HN -0.331 7.915 8.240 0.009 0.000 0.452 47 E N 2.814 123.104 120.200 0.152 0.000 2.229 47 E HA 0.100 4.498 4.350 0.080 0.000 0.283 47 E C -1.104 175.528 176.600 0.054 0.000 1.030 47 E CA -1.048 55.408 56.400 0.094 0.000 0.836 47 E CB 0.359 30.075 29.700 0.028 0.000 1.068 47 E HN -0.519 7.908 8.360 0.112 0.000 0.401 48 N N 3.726 122.364 118.700 -0.103 0.000 2.525 48 N HA 0.022 4.196 4.740 -1.183 -0.144 0.271 48 N C -0.601 174.710 175.510 -0.332 0.000 1.194 48 N CA 0.007 52.730 53.050 -0.544 0.000 0.964 48 N CB 1.039 39.236 38.487 -0.483 0.000 1.126 48 N HN 0.281 8.651 8.380 -0.016 0.000 0.452 49 V N -2.974 116.713 119.914 -0.379 0.000 3.074 49 V HA 0.526 4.550 4.120 -0.160 0.000 0.314 49 V C -2.534 173.438 176.094 -0.203 0.000 1.117 49 V CA -3.978 58.194 62.300 -0.213 0.000 1.014 49 V CB 1.244 32.979 31.823 -0.146 0.000 1.057 49 V HN 0.009 7.741 8.190 -0.583 0.109 0.438 50 P HA -0.022 4.331 4.420 -0.112 0.000 0.256 50 P C -1.102 176.136 177.300 -0.104 0.000 1.189 50 P CA 0.656 63.692 63.100 -0.107 0.000 0.808 50 P CB -0.231 31.425 31.700 -0.073 0.000 0.793 51 M N 3.790 123.322 119.600 -0.113 0.000 2.299 51 M HA -0.102 4.331 4.480 -0.078 0.000 0.264 51 M C 0.323 176.585 176.300 -0.064 0.000 1.095 51 M CA 2.362 57.608 55.300 -0.089 0.000 1.165 51 M CB 0.568 33.111 32.600 -0.096 0.000 1.349 51 M HN 0.421 8.635 8.290 -0.127 0.000 0.446 52 K N -0.915 119.443 120.400 -0.068 0.000 2.642 52 K HA 0.405 4.696 4.320 -0.048 0.000 0.273 52 K C 0.143 176.712 176.600 -0.052 0.000 1.029 52 K CA -1.116 55.137 56.287 -0.057 0.000 1.071 52 K CB 1.626 34.087 32.500 -0.065 0.000 1.451 52 K HN -0.795 7.406 8.250 -0.082 0.000 0.559 53 V N -2.334 117.553 119.914 -0.045 0.000 2.052 53 V HA 0.075 4.172 4.120 -0.038 0.000 0.281 53 V C -1.488 174.581 176.094 -0.041 0.000 1.668 53 V CA -1.793 60.484 62.300 -0.038 0.000 1.621 53 V CB -2.547 29.259 31.823 -0.029 0.000 1.488 53 V HN 0.158 8.448 8.190 -0.044 -0.127 0.513 54 Q N 5.113 124.882 119.800 -0.051 0.000 2.828 54 Q HA -0.294 4.013 4.340 -0.056 0.000 0.234 54 Q C -0.820 175.154 176.000 -0.043 0.000 1.348 54 Q CA 1.325 57.095 55.803 -0.055 0.000 0.878 54 Q CB -1.886 26.808 28.738 -0.073 0.000 1.721 54 Q HN -0.037 8.122 8.270 -0.056 0.078 0.550 55 N N -2.710 115.970 118.700 -0.034 0.000 2.403 55 N HA -0.027 4.699 4.740 -0.024 0.000 0.321 55 N C 0.774 176.273 175.510 -0.019 0.000 0.721 55 N CA 0.796 53.831 53.050 -0.025 0.000 0.574 55 N CB 0.640 39.112 38.487 -0.024 0.000 2.381 55 N HN -0.053 8.440 8.380 -0.034 -0.134 1.152 56 Q N 2.319 122.107 119.800 -0.020 0.000 3.184 56 Q HA 0.025 4.359 4.340 -0.010 0.000 0.288 56 Q C -0.406 175.586 176.000 -0.013 0.000 1.412 56 Q CA -0.110 55.685 55.803 -0.014 0.000 0.991 56 Q CB -1.404 27.326 28.738 -0.014 0.000 1.688 56 Q HN -0.165 8.091 8.270 -0.024 0.000 0.554 57 E N 0.072 120.267 120.200 -0.009 0.000 2.204 57 E HA -0.282 4.062 4.350 -0.011 0.000 0.195 57 E C 1.093 177.699 176.600 0.011 0.000 0.990 57 E CA 1.882 58.281 56.400 -0.002 0.000 0.821 57 E CB -0.186 29.515 29.700 0.003 0.000 0.750 57 E HN -0.421 7.870 8.360 -0.009 0.063 0.477 58 K N -3.583 116.823 120.400 0.009 0.000 2.097 58 K HA -0.141 4.192 4.320 0.021 0.000 0.206 58 K C 0.440 177.049 176.600 0.016 0.000 1.049 58 K CA 0.486 56.782 56.287 0.015 0.000 0.933 58 K CB -0.313 32.193 32.500 0.009 0.000 0.717 58 K HN 0.204 8.432 8.250 0.004 0.025 0.442 59 A N -0.717 122.107 122.820 0.007 0.000 2.448 59 A HA 0.043 4.368 4.320 0.008 0.000 0.239 59 A C 0.813 178.402 177.584 0.008 0.000 1.080 59 A CA 0.017 52.057 52.037 0.005 0.000 0.779 59 A CB 0.583 19.580 19.000 -0.005 0.000 1.026 59 A HN -0.781 7.263 8.150 0.001 0.107 0.499 60 E N 1.599 121.806 120.200 0.012 0.000 2.424 60 E HA -0.113 4.263 4.350 0.043 0.000 0.237 60 E C -0.407 176.188 176.600 -0.008 0.000 1.381 60 E CA 0.731 57.144 56.400 0.021 0.000 1.587 60 E CB -2.662 27.056 29.700 0.030 0.000 1.398 60 E HN 0.517 8.883 8.360 0.010 0.000 0.439 61 E N -1.170 119.010 120.200 -0.033 0.000 2.170 61 E HA -0.202 4.115 4.350 -0.055 0.000 0.191 61 E C 0.916 177.435 176.600 -0.136 0.000 0.981 61 E CA 1.349 57.710 56.400 -0.066 0.000 0.830 61 E CB -0.120 29.545 29.700 -0.058 0.000 0.775 61 E HN 0.006 8.238 8.360 -0.025 0.113 0.470 62 L N -2.044 119.075 121.223 -0.173 0.000 2.023 62 L HA -0.202 3.878 4.340 -0.434 0.000 0.205 62 L C 0.274 176.681 176.870 -0.773 0.000 1.073 62 L CA 1.748 56.335 54.840 -0.422 0.000 0.745 62 L CB 0.804 42.706 42.059 -0.262 0.000 0.900 62 L HN -0.473 7.702 8.230 -0.092 0.000 0.435 63 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 63 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 63 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 63 Y CB 0.000 38.460 38.460 0.001 0.000 1.050 63 Y HN 0.000 8.279 8.280 -0.001 0.000 0.758