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 1c01_8_A DATA FIRST_RESID 1 DATA SEQUENCE SAFTVWSGPG cNNRAERYSK cGcSAIHQKG GYDFSYTGQT AALYNQAGcS DATA SEQUENCE GVAHTRFGSS ARAcNPFGWK SIFIQc 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 4.292 4.470 -0.297 0.000 0.000 1 S C 0.000 174.511 174.600 -0.148 0.000 0.000 1 S CA 0.000 58.065 58.200 -0.225 0.000 0.000 1 S CB 0.000 63.100 63.200 -0.166 0.000 0.000 2 A N 1.054 123.729 122.820 -0.243 0.000 2.488 2 A HA 0.243 4.730 4.320 0.065 -0.127 0.295 2 A C -2.819 174.784 177.584 0.032 0.000 1.045 2 A CA -0.211 51.794 52.037 -0.053 0.000 0.703 2 A CB 3.150 22.106 19.000 -0.074 0.000 1.271 2 A HN 0.068 7.913 8.150 -0.508 0.000 0.400 3 F N 5.483 125.509 119.950 0.125 0.000 2.351 3 F HA 0.293 5.032 4.527 0.352 0.000 0.362 3 F C -1.219 174.674 175.800 0.155 0.000 1.131 3 F CA -1.219 56.926 58.000 0.242 0.000 1.187 3 F CB 0.854 39.972 39.000 0.196 0.000 1.434 3 F HN 0.417 8.955 8.300 0.397 0.000 0.553 4 T N 9.950 124.399 114.554 -0.176 0.000 2.898 4 T HA 0.021 4.175 4.350 -0.327 0.000 0.301 4 T C -0.818 173.589 174.700 -0.487 0.000 1.049 4 T CA 1.773 63.657 62.100 -0.359 0.000 1.095 4 T CB 0.696 69.360 68.868 -0.339 0.000 0.976 4 T HN 0.239 8.333 8.240 -0.106 0.083 0.539 5 V N -4.281 115.250 119.914 -0.638 0.000 3.178 5 V HA 0.767 5.131 4.120 0.079 -0.196 0.302 5 V C -2.583 173.226 176.094 -0.474 0.000 1.262 5 V CA -2.620 59.531 62.300 -0.248 0.000 1.030 5 V CB 3.778 35.686 31.823 0.141 0.000 1.074 5 V HN 0.798 8.501 8.190 -0.813 0.000 0.438 6 W N -0.198 121.141 121.300 0.065 0.000 2.962 6 W HA 0.879 5.927 4.660 0.033 -0.368 0.341 6 W C 1.131 177.671 176.519 0.035 0.000 1.155 6 W CA -1.548 55.819 57.345 0.035 0.000 1.165 6 W CB 4.955 34.421 29.460 0.010 0.000 1.435 6 W HN 0.680 9.060 8.180 0.482 0.090 0.546 7 S N -1.128 114.714 115.700 0.236 0.000 2.368 7 S HA -0.244 4.293 4.470 0.112 0.000 0.225 7 S C -0.402 174.264 174.600 0.110 0.000 1.030 7 S CA 2.510 60.792 58.200 0.137 0.000 0.999 7 S CB 0.148 63.412 63.200 0.107 0.000 0.844 7 S HN 0.192 8.660 8.310 0.254 -0.006 0.459 8 G N -1.426 107.450 108.800 0.127 0.000 2.335 8 G HA2 -0.059 4.059 3.960 0.067 0.000 0.592 8 G HA3 -0.059 3.928 3.960 0.046 0.000 0.592 8 G C -2.796 172.127 174.900 0.039 0.000 1.442 8 G CA -0.874 44.266 45.100 0.067 0.000 0.976 8 G HN -0.719 7.677 8.290 0.176 0.000 0.652 9 P HA 0.064 4.488 4.420 0.006 0.000 0.216 9 P C -0.775 176.515 177.300 -0.016 0.000 1.154 9 P CA 0.989 64.087 63.100 -0.005 0.000 0.857 9 P CB 1.200 32.890 31.700 -0.017 0.000 0.787 10 G N -3.004 105.761 108.800 -0.059 0.000 3.134 10 G HA2 0.230 4.251 3.960 -0.079 0.000 0.158 10 G HA3 0.230 4.095 3.960 -0.159 0.000 0.158 10 G C -1.597 173.193 174.900 -0.183 0.000 1.334 10 G CA -1.007 44.024 45.100 -0.116 0.000 1.001 10 G HN -0.422 7.826 8.290 -0.070 0.000 0.600 11 c N -2.922 115.399 118.600 -0.466 0.000 2.352 11 c HA 0.143 4.107 4.570 -1.010 0.000 0.321 11 c C -1.373 171.779 174.090 -1.563 0.000 1.407 11 c CA -2.076 53.486 56.329 -1.277 0.000 1.783 11 c CB -2.024 39.697 42.510 -1.315 0.000 2.698 11 c HN 0.135 8.118 8.230 -0.410 0.000 0.555 12 N N 0.580 118.819 118.700 -0.769 0.000 2.711 12 N HA 0.087 4.527 4.740 -0.499 0.000 0.263 12 N C -1.551 173.880 175.510 -0.132 0.000 1.667 12 N CA 0.026 52.815 53.050 -0.434 0.000 0.785 12 N CB 0.673 38.993 38.487 -0.278 0.000 1.231 12 N HN -0.250 7.763 8.380 -0.465 0.088 0.503 13 N N -2.464 116.273 118.700 0.063 0.000 2.648 13 N HA -0.052 4.742 4.740 0.092 0.000 0.373 13 N C -0.969 174.703 175.510 0.271 0.000 0.821 13 N CA 0.527 53.670 53.050 0.155 0.000 1.805 13 N CB 0.131 38.679 38.487 0.101 0.000 0.793 13 N HN -0.322 8.166 8.380 0.180 0.000 1.770 14 R N 4.069 124.750 120.500 0.302 0.000 2.408 14 R HA 0.132 4.545 4.340 0.122 0.000 0.308 14 R C -1.578 174.769 176.300 0.080 0.000 1.210 14 R CA -1.731 54.471 56.100 0.170 0.000 1.115 14 R CB -0.668 29.694 30.300 0.103 0.000 1.127 14 R HN -0.273 8.181 8.270 0.307 0.000 0.523 15 A N 6.387 129.244 122.820 0.061 0.000 2.484 15 A HA -0.104 3.784 4.320 -0.721 0.000 0.268 15 A C -0.880 176.514 177.584 -0.317 0.000 1.114 15 A CA 0.717 52.619 52.037 -0.224 0.000 0.780 15 A CB 0.259 19.273 19.000 0.024 0.000 1.061 15 A HN 0.180 8.415 8.150 0.141 0.000 0.505 16 E N 4.739 124.616 120.200 -0.539 0.000 2.390 16 E HA 0.252 4.414 4.350 -0.314 0.000 0.277 16 E C -2.648 173.657 176.600 -0.492 0.000 0.939 16 E CA -1.575 54.585 56.400 -0.401 0.000 0.769 16 E CB 4.570 34.101 29.700 -0.282 0.000 1.251 16 E HN 0.032 7.836 8.360 -0.926 0.000 0.450 17 R N 1.488 121.717 120.500 -0.453 0.000 2.680 17 R HA 0.218 4.382 4.340 -0.293 0.000 0.269 17 R C -1.758 174.285 176.300 -0.430 0.000 1.026 17 R CA -0.634 55.249 56.100 -0.361 0.000 0.889 17 R CB 3.423 33.570 30.300 -0.255 0.000 1.241 17 R HN 0.206 8.206 8.270 -0.451 0.000 0.463 18 Y N 2.797 123.117 120.300 0.033 0.000 2.686 18 Y HA 0.233 4.803 4.550 0.035 0.000 0.331 18 Y C -0.661 175.271 175.900 0.054 0.000 0.996 18 Y CA -0.594 57.547 58.100 0.068 0.000 1.293 18 Y CB 0.397 38.941 38.460 0.140 0.000 1.092 18 Y HN 0.128 8.394 8.280 0.153 0.106 0.524 19 S N 2.466 118.221 115.700 0.092 0.000 2.514 19 S HA 0.029 4.644 4.470 0.050 -0.115 0.223 19 S C -0.224 174.384 174.600 0.013 0.000 1.046 19 S CA 0.002 58.223 58.200 0.034 0.000 0.914 19 S CB 1.159 64.344 63.200 -0.024 0.000 0.807 19 S HN 0.132 8.464 8.310 0.036 0.000 0.497 20 K N 2.838 123.252 120.400 0.024 0.000 2.518 20 K HA -0.141 4.168 4.320 -0.018 0.000 0.276 20 K C -0.212 176.365 176.600 -0.038 0.000 0.974 20 K CA 0.246 56.533 56.287 -0.001 0.000 0.986 20 K CB 0.180 32.695 32.500 0.025 0.000 0.901 20 K HN -0.161 8.117 8.250 0.046 0.000 0.497 21 c N 1.509 120.069 118.600 -0.068 0.000 2.705 21 c HA -0.240 4.328 4.570 -0.196 -0.116 0.365 21 c C 0.812 174.814 174.090 -0.148 0.000 1.353 21 c CA 0.773 57.019 56.329 -0.138 0.000 2.339 21 c CB -0.109 42.338 42.510 -0.105 0.000 2.576 21 c HN -0.143 8.056 8.230 -0.050 0.000 0.716 22 G N 3.349 111.986 108.800 -0.271 0.000 2.796 22 G HA2 -0.319 3.657 3.960 0.027 0.000 0.226 22 G HA3 -0.319 3.644 3.960 0.005 0.000 0.226 22 G C -1.777 173.063 174.900 -0.101 0.000 1.381 22 G CA -0.382 44.657 45.100 -0.102 0.000 0.867 22 G HN 0.172 8.195 8.290 -0.446 0.000 0.552 23 c N -0.437 118.206 118.600 0.072 0.000 2.365 23 c HA 0.757 5.466 4.570 -0.061 -0.175 0.351 23 c C 0.195 174.253 174.090 -0.053 0.000 1.240 23 c CA -2.930 53.391 56.329 -0.014 0.000 2.062 23 c CB 1.366 43.849 42.510 -0.045 0.000 2.387 23 c HN 0.404 8.720 8.230 0.144 0.000 0.537 24 S N 2.279 117.912 115.700 -0.112 0.000 2.526 24 S HA 0.177 4.626 4.470 -0.035 0.000 0.293 24 S C -1.027 173.385 174.600 -0.312 0.000 1.092 24 S CA -1.229 56.899 58.200 -0.120 0.000 0.980 24 S CB 2.775 65.983 63.200 0.013 0.000 1.048 24 S HN -0.073 8.141 8.310 -0.159 0.000 0.483 25 A N 4.306 126.997 122.820 -0.215 0.000 2.404 25 A HA 0.171 4.471 4.320 -0.299 -0.160 0.273 25 A C -0.860 176.344 177.584 -0.634 0.000 1.144 25 A CA -0.617 51.231 52.037 -0.315 0.000 0.806 25 A CB 0.249 19.180 19.000 -0.114 0.000 1.080 25 A HN 0.320 8.435 8.150 -0.059 0.000 0.509 26 I N 3.465 123.652 120.570 -0.639 0.000 2.662 26 I HA -0.211 3.605 4.170 -0.589 0.000 0.291 26 I C -0.382 175.477 176.117 -0.431 0.000 1.046 26 I CA 0.294 61.334 61.300 -0.434 0.000 1.361 26 I CB 0.810 38.847 38.000 0.061 0.000 1.429 26 I HN -0.368 7.577 8.210 -0.442 0.000 0.558 27 H N 0.065 119.306 119.070 0.285 0.000 3.622 27 H HA 0.130 4.782 4.556 0.158 0.000 0.259 27 H C -0.120 175.295 175.328 0.146 0.000 1.145 27 H CA 0.113 56.276 56.048 0.191 0.000 1.178 27 H CB 2.125 31.989 29.762 0.171 0.000 1.542 27 H HN 0.181 8.702 8.280 0.401 0.000 0.586 28 Q N 0.590 120.552 119.800 0.270 0.000 2.678 28 Q HA -0.003 4.418 4.340 0.135 0.000 0.222 28 Q C -0.566 175.446 176.000 0.019 0.000 1.281 28 Q CA -0.415 55.484 55.803 0.161 0.000 0.994 28 Q CB -1.448 27.397 28.738 0.179 0.000 1.452 28 Q HN 0.105 8.598 8.270 0.372 0.000 0.570 29 K N 4.896 125.256 120.400 -0.066 0.000 2.751 29 K HA -0.006 3.936 4.320 -0.630 0.000 0.252 29 K C -0.698 175.836 176.600 -0.110 0.000 1.277 29 K CA -0.109 56.021 56.287 -0.262 0.000 1.226 29 K CB -1.355 31.038 32.500 -0.180 0.000 1.658 29 K HN -0.212 8.015 8.250 0.014 0.032 0.303 30 G N -1.245 107.542 108.800 -0.021 0.000 2.645 30 G HA2 0.232 4.208 3.960 0.027 0.000 0.208 30 G HA3 0.232 4.425 3.960 0.114 -0.164 0.208 30 G C -1.744 173.226 174.900 0.117 0.000 1.264 30 G CA -0.198 44.941 45.100 0.065 0.000 0.586 30 G HN -0.362 7.857 8.290 -0.009 0.066 0.952 31 G N -2.649 106.300 108.800 0.249 0.000 2.623 31 G HA2 0.554 4.803 3.960 0.148 0.000 0.290 31 G HA3 0.554 4.608 3.960 0.131 -0.016 0.290 31 G C -3.114 172.100 174.900 0.524 0.000 1.437 31 G CA -0.163 45.088 45.100 0.252 0.000 0.798 31 G HN -0.687 7.789 8.290 0.310 0.000 0.488 32 Y N -5.777 114.721 120.300 0.330 0.000 2.424 32 Y HA 0.442 5.262 4.550 0.285 -0.099 0.323 32 Y C -3.155 172.834 175.900 0.148 0.000 1.174 32 Y CA -1.590 56.605 58.100 0.158 0.000 1.060 32 Y CB 2.393 40.693 38.460 -0.267 0.000 1.314 32 Y HN -0.262 7.748 8.280 -0.258 0.115 0.439 33 D N 4.317 124.901 120.400 0.306 0.000 2.460 33 D HA 0.319 5.242 4.640 0.187 -0.170 0.232 33 D C -1.395 174.994 176.300 0.148 0.000 1.079 33 D CA -2.266 51.875 54.000 0.235 0.000 0.864 33 D CB 1.620 42.636 40.800 0.361 0.000 1.048 33 D HN -0.127 8.333 8.370 0.337 0.112 0.523 34 F N 8.037 128.033 119.950 0.076 0.000 2.382 34 F HA 0.360 5.086 4.527 0.065 -0.160 0.331 34 F C -0.954 174.937 175.800 0.153 0.000 1.121 34 F CA -0.355 57.708 58.000 0.104 0.000 1.183 34 F CB 2.406 41.473 39.000 0.111 0.000 1.207 34 F HN 0.264 8.706 8.300 0.391 0.093 0.555 35 S N 5.820 120.948 115.700 -0.954 0.000 2.673 35 S HA 0.139 4.474 4.470 -0.225 0.000 0.256 35 S C -1.827 172.334 174.600 -0.732 0.000 1.141 35 S CA -0.912 56.962 58.200 -0.543 0.000 1.109 35 S CB 1.194 64.236 63.200 -0.263 0.000 1.101 35 S HN -0.022 7.263 8.310 -1.709 0.000 0.471 36 Y N 9.267 129.276 120.300 -0.485 0.000 2.442 36 Y HA -0.075 4.376 4.550 -0.165 0.000 0.330 36 Y C -0.106 175.750 175.900 -0.073 0.000 1.129 36 Y CA 0.872 58.896 58.100 -0.126 0.000 1.365 36 Y CB 0.883 39.472 38.460 0.215 0.000 1.233 36 Y HN -0.335 8.047 8.280 -0.006 -0.106 0.529 37 T N 5.239 119.382 114.554 -0.684 0.000 3.954 37 T HA 0.143 4.345 4.350 -0.247 0.000 0.226 37 T C -0.129 174.231 174.700 -0.567 0.000 1.049 37 T CA -1.097 60.744 62.100 -0.432 0.000 1.481 37 T CB 0.407 69.127 68.868 -0.247 0.000 0.853 37 T HN 0.473 8.164 8.240 -0.916 0.000 0.632 38 G N 0.283 108.462 108.800 -1.035 0.000 2.284 38 G HA2 -0.442 3.425 3.960 -0.156 0.000 0.247 38 G HA3 -0.442 3.369 3.960 -0.250 0.000 0.247 38 G C -0.615 173.991 174.900 -0.490 0.000 1.012 38 G CA 0.412 45.197 45.100 -0.526 0.000 0.618 38 G HN 0.343 7.562 8.290 -1.785 0.000 0.521 39 Q N 2.162 121.589 119.800 -0.622 0.000 2.278 39 Q HA 0.193 4.505 4.340 -0.047 0.000 0.257 39 Q C -0.713 175.346 176.000 0.098 0.000 0.928 39 Q CA -1.255 54.440 55.803 -0.181 0.000 0.932 39 Q CB 0.757 29.414 28.738 -0.136 0.000 1.221 39 Q HN -0.305 7.381 8.270 -0.773 0.121 0.434 40 T N 5.108 119.857 114.554 0.325 0.000 2.874 40 T HA 0.288 5.219 4.350 0.735 -0.141 0.281 40 T C -1.281 173.580 174.700 0.269 0.000 0.994 40 T CA 0.139 62.512 62.100 0.455 0.000 1.015 40 T CB 1.602 70.661 68.868 0.317 0.000 1.028 40 T HN 0.302 8.676 8.240 0.223 0.000 0.523 41 A N 0.018 122.942 122.820 0.173 0.000 2.437 41 A HA 1.098 5.601 4.320 0.011 -0.176 0.292 41 A C -2.024 175.564 177.584 0.007 0.000 1.173 41 A CA -2.271 49.764 52.037 -0.003 0.000 0.785 41 A CB 3.696 22.515 19.000 -0.303 0.000 1.351 41 A HN -0.109 8.142 8.150 0.168 0.000 0.431 42 A N -2.245 120.563 122.820 -0.020 0.000 2.513 42 A HA 0.340 4.732 4.320 -0.124 -0.146 0.296 42 A C -2.723 174.760 177.584 -0.169 0.000 1.052 42 A CA -0.109 51.909 52.037 -0.031 0.000 0.714 42 A CB 3.199 22.323 19.000 0.207 0.000 1.279 42 A HN 0.139 8.242 8.150 -0.077 0.000 0.397 43 L N 2.603 123.536 121.223 -0.483 0.000 2.257 43 L HA 0.334 4.408 4.340 -0.652 -0.125 0.290 43 L C -0.697 175.877 176.870 -0.492 0.000 1.044 43 L CA -1.132 53.232 54.840 -0.794 0.000 0.810 43 L CB 0.101 40.961 42.059 -2.000 0.000 1.193 43 L HN -0.008 7.831 8.230 -0.483 0.101 0.425 44 Y N 4.347 124.466 120.300 -0.301 0.000 2.341 44 Y HA 0.116 4.795 4.550 -0.063 -0.167 0.340 44 Y C 0.291 176.181 175.900 -0.016 0.000 0.997 44 Y CA -0.230 57.805 58.100 -0.110 0.000 1.149 44 Y CB 1.060 39.459 38.460 -0.103 0.000 1.171 44 Y HN 0.140 8.420 8.280 0.000 0.000 0.494 45 N N 2.090 120.874 118.700 0.140 0.000 2.571 45 N HA -0.207 4.620 4.740 0.144 0.000 0.189 45 N C -1.195 174.365 175.510 0.084 0.000 1.154 45 N CA 1.126 54.248 53.050 0.120 0.000 0.907 45 N CB 0.593 39.119 38.487 0.064 0.000 0.977 45 N HN 0.082 8.503 8.380 0.068 0.000 0.449 46 Q N -2.241 117.628 119.800 0.116 0.000 2.312 46 Q HA 0.148 4.522 4.340 0.056 0.000 0.263 46 Q C -1.451 174.585 176.000 0.059 0.000 0.995 46 Q CA -1.601 54.252 55.803 0.083 0.000 0.853 46 Q CB 2.194 30.990 28.738 0.097 0.000 1.300 46 Q HN -0.561 7.717 8.270 0.178 0.098 0.448 47 A N 2.393 125.230 122.820 0.029 0.000 2.540 47 A HA -0.158 4.157 4.320 -0.007 0.000 0.239 47 A C 0.593 178.165 177.584 -0.020 0.000 1.061 47 A CA 1.327 53.367 52.037 0.004 0.000 0.758 47 A CB 0.391 19.401 19.000 0.017 0.000 0.991 47 A HN 0.341 8.510 8.150 0.031 0.000 0.502 48 G N 0.537 109.309 108.800 -0.047 0.000 2.356 48 G HA2 -0.397 3.515 3.960 -0.080 0.000 0.296 48 G HA3 -0.397 3.532 3.960 -0.052 0.000 0.296 48 G C 0.429 175.240 174.900 -0.149 0.000 1.022 48 G CA 0.106 45.161 45.100 -0.076 0.000 0.961 48 G HN 0.372 8.633 8.290 -0.049 0.000 0.510 49 c N -6.117 112.355 118.600 -0.213 0.000 3.860 49 c HA -0.417 3.927 4.570 -0.376 0.000 0.292 49 c C 0.793 174.700 174.090 -0.306 0.000 1.445 49 c CA -1.264 54.744 56.329 -0.535 0.000 2.040 49 c CB -3.184 38.655 42.510 -1.119 0.000 1.314 49 c HN -0.143 7.998 8.230 -0.134 0.009 0.678 50 S N 2.228 117.875 115.700 -0.088 0.000 2.815 50 S HA 0.124 4.551 4.470 -0.071 0.000 0.254 50 S C -0.042 174.580 174.600 0.036 0.000 1.197 50 S CA 1.337 59.515 58.200 -0.036 0.000 1.216 50 S CB -1.204 61.982 63.200 -0.023 0.000 0.871 50 S HN -0.083 8.174 8.310 -0.050 0.023 0.473 51 G N -0.022 108.852 108.800 0.123 0.000 3.206 51 G HA2 0.123 4.131 3.960 0.080 0.000 0.146 51 G HA3 0.123 4.167 3.960 0.141 0.000 0.146 51 G C -2.559 172.480 174.900 0.232 0.000 1.214 51 G CA 0.413 45.603 45.100 0.150 0.000 1.297 51 G HN -0.843 7.410 8.290 0.142 0.122 0.659 52 V N -1.230 118.755 119.914 0.118 0.000 2.962 52 V HA 0.171 4.282 4.120 -0.015 0.000 0.313 52 V C -0.654 174.992 176.094 -0.746 0.000 1.099 52 V CA -1.605 60.605 62.300 -0.150 0.000 0.971 52 V CB 4.230 35.993 31.823 -0.098 0.000 1.028 52 V HN -0.186 8.055 8.190 0.084 0.000 0.430 53 A N 3.398 125.521 122.820 -1.163 0.000 2.261 53 A HA 0.072 3.495 4.320 -1.697 -0.121 0.275 53 A C -1.364 175.971 177.584 -0.416 0.000 1.246 53 A CA 1.167 52.518 52.037 -1.144 0.000 0.810 53 A CB 0.679 19.224 19.000 -0.759 0.000 1.168 53 A HN 0.385 8.049 8.150 -0.810 0.000 0.506 54 H N -2.478 116.354 119.070 -0.397 0.000 2.192 54 H HA 0.182 4.671 4.556 -0.112 0.000 0.176 54 H C -0.982 174.260 175.328 -0.144 0.000 0.901 54 H CA 0.672 56.633 56.048 -0.145 0.000 0.923 54 H CB 3.236 33.078 29.762 0.133 0.000 1.057 54 H HN 0.005 8.058 8.280 -0.378 0.000 0.394 55 T N 3.410 117.821 114.554 -0.239 0.000 2.949 55 T HA 0.140 4.299 4.350 -0.318 0.000 0.300 55 T C -1.578 172.907 174.700 -0.359 0.000 0.988 55 T CA -0.367 61.547 62.100 -0.310 0.000 0.993 55 T CB 1.640 70.414 68.868 -0.157 0.000 0.984 55 T HN -0.534 7.493 8.240 -0.356 0.000 0.442 56 R N 6.069 126.352 120.500 -0.362 0.000 2.536 56 R HA 0.303 4.728 4.340 -0.101 -0.146 0.279 56 R C -0.569 175.483 176.300 -0.413 0.000 1.001 56 R CA -1.047 54.915 56.100 -0.231 0.000 1.027 56 R CB 1.436 31.643 30.300 -0.155 0.000 1.096 56 R HN 0.326 8.381 8.270 -0.359 0.000 0.502 57 F N 0.640 120.377 119.950 -0.354 0.000 2.553 57 F HA 0.194 4.598 4.527 -0.205 0.000 0.335 57 F C -0.288 175.454 175.800 -0.097 0.000 1.148 57 F CA -0.538 57.232 58.000 -0.383 0.000 0.963 57 F CB 2.418 40.752 39.000 -1.110 0.000 1.217 57 F HN -0.146 8.053 8.300 0.010 0.107 0.441 58 G N 0.730 109.569 108.800 0.065 0.000 3.453 58 G HA2 -0.027 3.890 3.960 -0.073 0.000 0.263 58 G HA3 -0.027 3.769 3.960 -0.274 0.000 0.263 58 G C -1.680 172.949 174.900 -0.451 0.000 1.060 58 G CA -0.553 44.430 45.100 -0.196 0.000 0.793 58 G HN 0.343 8.617 8.290 -0.025 0.000 0.532 59 S N -2.842 112.954 115.700 0.161 0.000 2.548 59 S HA 0.097 4.691 4.470 0.206 0.000 0.278 59 S C -0.909 173.995 174.600 0.506 0.000 1.150 59 S CA -1.188 57.152 58.200 0.233 0.000 0.907 59 S CB 2.424 65.665 63.200 0.068 0.000 1.108 59 S HN -0.804 7.660 8.310 0.382 0.076 0.459 60 S N 2.928 118.870 115.700 0.403 0.000 3.074 60 S HA -0.203 4.553 4.470 0.312 -0.099 0.359 60 S C -0.105 174.724 174.600 0.381 0.000 1.207 60 S CA 1.750 60.146 58.200 0.327 0.000 1.061 60 S CB -0.195 63.096 63.200 0.151 0.000 0.769 60 S HN 0.276 8.784 8.310 0.330 0.000 0.512 61 A N 6.470 129.610 122.820 0.533 0.000 2.508 61 A HA 0.228 4.746 4.320 0.330 0.000 0.336 61 A C -0.975 176.808 177.584 0.332 0.000 1.360 61 A CA -1.405 50.908 52.037 0.461 0.000 0.841 61 A CB 1.081 20.517 19.000 0.726 0.000 1.136 61 A HN -0.571 7.892 8.150 0.697 0.105 0.489 62 R N 4.975 125.592 120.500 0.194 0.000 3.206 62 R HA -0.172 4.385 4.340 0.123 -0.143 0.209 62 R C -0.856 175.450 176.300 0.011 0.000 1.632 62 R CA -0.232 55.928 56.100 0.099 0.000 1.234 62 R CB -2.182 28.153 30.300 0.060 0.000 1.270 62 R HN 0.457 8.833 8.270 0.175 0.000 0.665 63 A N 2.087 124.869 122.820 -0.065 0.000 2.264 63 A HA 0.203 4.442 4.320 -0.134 0.000 0.304 63 A C -0.861 176.526 177.584 -0.329 0.000 1.100 63 A CA -0.759 51.118 52.037 -0.266 0.000 0.839 63 A CB 2.371 21.007 19.000 -0.608 0.000 1.121 63 A HN -0.144 7.965 8.150 -0.006 0.037 0.496 64 c N 0.029 118.468 118.600 -0.268 0.000 3.327 64 c HA 0.182 4.642 4.570 -0.184 0.000 0.192 64 c C -1.724 172.305 174.090 -0.103 0.000 1.603 64 c CA -0.967 55.245 56.329 -0.196 0.000 1.222 64 c CB -1.575 40.809 42.510 -0.211 0.000 1.981 64 c HN 0.356 8.458 8.230 -0.214 0.000 0.563 65 N N 0.686 119.346 118.700 -0.067 0.000 2.396 65 N HA 0.507 5.294 4.740 0.028 -0.030 0.275 65 N C -2.558 173.064 175.510 0.186 0.000 1.218 65 N CA -1.540 51.542 53.050 0.053 0.000 0.812 65 N CB 4.108 42.639 38.487 0.073 0.000 1.592 65 N HN -0.351 7.919 8.380 -0.183 0.000 0.480 66 P HA 0.114 4.453 4.420 -0.135 0.000 0.275 66 P C -1.624 175.736 177.300 0.100 0.000 1.270 66 P CA -0.227 62.863 63.100 -0.017 0.000 0.791 66 P CB 0.524 32.184 31.700 -0.067 0.000 1.089 67 F N -2.681 117.294 119.950 0.042 0.000 3.413 67 F HA 0.115 4.483 4.527 -0.264 0.000 0.328 67 F C -1.557 174.009 175.800 -0.390 0.000 1.209 67 F CA -2.383 55.456 58.000 -0.268 0.000 0.930 67 F CB 0.296 39.031 39.000 -0.442 0.000 1.559 67 F HN -0.410 7.612 8.300 -0.465 0.000 0.523 68 G N -1.471 107.160 108.800 -0.283 0.000 4.165 68 G HA2 0.209 4.143 3.960 -0.043 0.000 0.287 68 G HA3 0.209 3.922 3.960 -0.412 0.000 0.287 68 G C -1.797 172.874 174.900 -0.382 0.000 1.019 68 G CA -0.156 44.769 45.100 -0.292 0.000 0.806 68 G HN 0.134 7.790 8.290 -1.057 0.000 0.447 69 W N -1.498 119.715 121.300 -0.144 0.000 2.332 69 W HA -0.005 4.501 4.660 -0.255 0.000 0.351 69 W C -1.499 174.930 176.519 -0.149 0.000 1.195 69 W CA -1.814 55.323 57.345 -0.347 0.000 1.334 69 W CB 0.860 29.879 29.460 -0.736 0.000 1.206 69 W HN -0.546 7.325 8.180 -0.515 0.000 0.637 70 K N -2.026 118.424 120.400 0.084 0.000 2.214 70 K HA 0.198 4.545 4.320 0.045 0.000 0.201 70 K C 0.602 177.155 176.600 -0.077 0.000 1.049 70 K CA 0.406 56.707 56.287 0.024 0.000 0.978 70 K CB 2.292 34.809 32.500 0.028 0.000 0.842 70 K HN 0.057 8.371 8.250 0.106 0.000 0.474 71 S N -3.839 111.801 115.700 -0.100 0.000 2.776 71 S HA 0.539 5.006 4.470 -0.307 -0.181 0.292 71 S C -1.796 172.641 174.600 -0.271 0.000 1.187 71 S CA -1.309 56.766 58.200 -0.209 0.000 0.834 71 S CB 3.847 66.960 63.200 -0.144 0.000 1.199 71 S HN -0.182 8.108 8.310 -0.034 0.000 0.514 72 I N -0.348 120.035 120.570 -0.311 0.000 2.571 72 I HA 0.500 4.673 4.170 -0.272 -0.167 0.286 72 I C -2.218 173.805 176.117 -0.157 0.000 1.134 72 I CA -0.785 60.312 61.300 -0.339 0.000 1.052 72 I CB 3.633 41.212 38.000 -0.702 0.000 1.237 72 I HN 0.193 8.222 8.210 -0.301 0.000 0.435 73 F N 10.862 130.713 119.950 -0.165 0.000 2.438 73 F HA 0.097 4.651 4.527 -0.162 -0.125 0.360 73 F C -2.662 173.102 175.800 -0.061 0.000 1.118 73 F CA -0.510 57.410 58.000 -0.133 0.000 1.164 73 F CB 0.459 39.371 39.000 -0.148 0.000 1.131 73 F HN 0.499 8.914 8.300 0.192 0.000 0.527 74 I N 7.673 127.864 120.570 -0.631 0.000 2.460 74 I HA 0.272 4.293 4.170 -0.249 0.000 0.298 74 I C -0.795 174.917 176.117 -0.676 0.000 0.989 74 I CA -2.987 58.055 61.300 -0.430 0.000 1.173 74 I CB 1.940 39.845 38.000 -0.159 0.000 1.338 74 I HN 0.398 8.153 8.210 -0.571 0.112 0.456 75 Q N 4.072 123.638 119.800 -0.390 0.000 2.306 75 Q HA 0.139 4.234 4.340 -0.409 0.000 0.241 75 Q C -0.447 175.450 176.000 -0.171 0.000 0.948 75 Q CA -0.458 55.179 55.803 -0.277 0.000 0.886 75 Q CB 0.593 29.290 28.738 -0.068 0.000 1.227 75 Q HN -0.205 7.950 8.270 -0.193 0.000 0.457 76 c N 0.000 118.528 118.600 -0.120 0.000 2.653 76 c HA 0.000 4.516 4.570 -0.090 0.000 0.325 76 c CA 0.000 56.282 56.329 -0.078 0.000 1.963 76 c CB 0.000 42.483 42.510 -0.045 0.000 2.134 76 c HN 0.000 8.170 8.230 -0.100 0.000 0.568