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 2jxd_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFGLFSKYR TPNcSQYRLP GcPRHFNPVc GSDMSTYANE cTLcMKIREG DATA SEQUENCE GHNIKIIRNG Pc 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 P HA 0.000 4.445 4.420 0.042 0.000 0.216 1 P C 0.000 177.340 177.300 0.067 0.000 1.155 1 P CA 0.000 63.127 63.100 0.044 0.000 0.800 1 P CB 0.000 31.729 31.700 0.048 0.000 0.726 2 Q N 0.649 120.502 119.800 0.088 0.000 2.348 2 Q HA 0.025 4.437 4.340 0.120 0.000 0.251 2 Q C 0.753 176.890 176.000 0.228 0.000 1.113 2 Q CA 0.098 55.978 55.803 0.129 0.000 0.902 2 Q CB 0.011 28.812 28.738 0.105 0.000 1.333 2 Q HN 0.126 8.443 8.270 0.078 0.000 0.457 3 F N 6.113 126.083 119.950 0.033 0.000 2.563 3 F HA -0.495 4.053 4.527 0.035 0.000 0.667 3 F C -1.104 174.730 175.800 0.057 0.000 0.490 3 F CA 1.628 59.652 58.000 0.041 0.000 0.776 3 F CB -0.319 38.705 39.000 0.040 0.000 1.646 3 F HN 0.430 8.857 8.300 0.210 0.000 0.262 4 G N -2.071 106.741 108.800 0.020 0.000 2.331 4 G HA2 -0.113 3.851 3.960 0.007 0.000 0.402 4 G HA3 -0.113 3.740 3.960 -0.178 0.000 0.402 4 G C -2.553 172.399 174.900 0.086 0.000 1.275 4 G CA -0.656 44.421 45.100 -0.039 0.000 1.003 4 G HN -0.334 7.968 8.290 0.186 0.100 0.500 5 L N -6.906 114.387 121.223 0.117 0.000 3.217 5 L HA 0.541 5.153 4.340 0.234 -0.132 0.288 5 L C -0.034 176.960 176.870 0.206 0.000 1.202 5 L CA 0.668 55.634 54.840 0.210 0.000 1.027 5 L CB 0.415 42.617 42.059 0.239 0.000 1.427 5 L HN -0.024 8.263 8.230 0.095 0.000 0.600 6 F N 1.496 121.432 119.950 -0.023 0.000 2.664 6 F HA -0.112 4.378 4.527 -0.061 0.000 0.296 6 F C -0.611 175.163 175.800 -0.044 0.000 1.125 6 F CA 1.374 59.341 58.000 -0.055 0.000 1.444 6 F CB 0.418 39.370 39.000 -0.080 0.000 1.114 6 F HN -0.008 8.415 8.300 0.206 0.000 0.576 7 S N -0.087 115.643 115.700 0.049 0.000 2.473 7 S HA 0.064 4.533 4.470 -0.001 0.000 0.312 7 S C 0.007 174.665 174.600 0.097 0.000 1.087 7 S CA 0.378 58.616 58.200 0.063 0.000 1.077 7 S CB -0.619 62.680 63.200 0.164 0.000 1.065 7 S HN -0.290 8.023 8.310 0.069 0.038 0.510 8 K N 2.795 123.185 120.400 -0.017 0.000 9.671 8 K HA -0.383 3.902 4.320 -0.058 0.000 0.509 8 K C -0.812 175.807 176.600 0.031 0.000 0.371 8 K CA 2.242 58.532 56.287 0.005 0.000 1.956 8 K CB -0.860 31.687 32.500 0.078 0.000 0.711 8 K HN 0.547 8.732 8.250 -0.109 0.000 1.081 9 Y N -2.698 117.605 120.300 0.004 0.000 2.961 9 Y HA 0.011 4.724 4.550 0.001 -0.162 0.391 9 Y C -1.710 174.231 175.900 0.068 0.000 1.385 9 Y CA -0.776 57.335 58.100 0.018 0.000 1.106 9 Y CB 1.637 40.104 38.460 0.012 0.000 2.965 9 Y HN -0.107 8.241 8.280 0.213 0.060 0.351 10 R N 2.779 123.470 120.500 0.317 0.000 2.239 10 R HA 0.346 4.816 4.340 0.217 0.000 0.332 10 R C -0.970 175.362 176.300 0.054 0.000 0.988 10 R CA -1.795 54.398 56.100 0.156 0.000 0.859 10 R CB 0.604 30.973 30.300 0.115 0.000 1.148 10 R HN 0.379 8.733 8.270 0.140 0.000 0.482 11 T N 4.715 119.323 114.554 0.090 0.000 2.851 11 T HA 0.309 4.672 4.350 0.022 0.000 0.298 11 T C -1.196 173.520 174.700 0.026 0.000 0.977 11 T CA -2.632 59.495 62.100 0.045 0.000 1.126 11 T CB 0.282 69.179 68.868 0.049 0.000 0.916 11 T HN -0.275 8.051 8.240 0.143 0.000 0.529 12 P HA 0.094 4.526 4.420 0.019 0.000 0.274 12 P C -0.979 176.325 177.300 0.006 0.000 1.231 12 P CA -0.638 62.466 63.100 0.007 0.000 0.790 12 P CB 1.319 33.013 31.700 -0.010 0.000 0.951 13 N N 0.959 119.666 118.700 0.012 0.000 2.801 13 N HA 0.073 4.806 4.740 -0.011 0.000 0.235 13 N C -0.645 174.860 175.510 -0.008 0.000 1.069 13 N CA -0.343 52.704 53.050 -0.005 0.000 0.946 13 N CB 0.235 38.715 38.487 -0.011 0.000 1.212 13 N HN 0.226 8.619 8.380 0.022 0.000 0.509 14 c N 4.924 123.526 118.600 0.004 0.000 2.262 14 c HA 0.031 4.614 4.570 0.020 0.000 0.413 14 c C -0.294 173.783 174.090 -0.022 0.000 1.019 14 c CA -0.680 55.663 56.329 0.023 0.000 1.320 14 c CB -2.879 39.674 42.510 0.071 0.000 1.657 14 c HN 0.356 8.587 8.230 0.001 0.000 0.510 15 S N 6.238 121.894 115.700 -0.073 0.000 2.741 15 S HA 0.206 4.648 4.470 -0.048 0.000 0.247 15 S C -1.041 173.489 174.600 -0.116 0.000 1.050 15 S CA -0.145 58.011 58.200 -0.073 0.000 1.025 15 S CB -0.141 63.021 63.200 -0.063 0.000 0.897 15 S HN 0.143 8.356 8.310 -0.106 0.034 0.508 16 Q N -0.781 118.913 119.800 -0.177 0.000 2.878 16 Q HA 0.150 4.397 4.340 -0.156 0.000 0.341 16 Q C -1.493 174.394 176.000 -0.188 0.000 0.824 16 Q CA -0.800 54.844 55.803 -0.266 0.000 0.811 16 Q CB 0.878 29.326 28.738 -0.484 0.000 1.364 16 Q HN -0.681 7.414 8.270 -0.145 0.088 0.514 17 Y N -4.422 115.888 120.300 0.017 0.000 4.134 17 Y HA -0.254 4.324 4.550 0.045 0.000 0.234 17 Y C -1.041 174.862 175.900 0.005 0.000 1.200 17 Y CA 0.218 58.332 58.100 0.023 0.000 1.958 17 Y CB -1.717 36.751 38.460 0.013 0.000 1.605 17 Y HN 0.328 8.448 8.280 -0.266 0.000 0.690 18 R N 0.420 120.985 120.500 0.107 0.000 4.138 18 R HA 0.028 4.404 4.340 0.059 0.000 0.206 18 R C -1.454 174.878 176.300 0.054 0.000 1.667 18 R CA -0.468 55.667 56.100 0.058 0.000 1.481 18 R CB -1.978 28.332 30.300 0.017 0.000 1.388 18 R HN -0.030 8.267 8.270 0.067 0.013 0.776 19 L N 3.654 124.916 121.223 0.064 0.000 2.358 19 L HA 0.545 4.909 4.340 0.040 0.000 0.268 19 L C -0.754 176.131 176.870 0.026 0.000 1.032 19 L CA -2.704 52.163 54.840 0.045 0.000 0.805 19 L CB 0.146 42.236 42.059 0.052 0.000 1.253 19 L HN -0.275 7.943 8.230 0.082 0.061 0.452 20 P HA 0.034 4.459 4.420 0.009 0.000 0.233 20 P C -0.558 176.746 177.300 0.006 0.000 1.167 20 P CA 0.949 64.055 63.100 0.010 0.000 0.770 20 P CB 0.963 32.668 31.700 0.009 0.000 0.837 21 G N -2.477 106.327 108.800 0.005 0.000 3.000 21 G HA2 0.020 3.974 3.960 -0.009 0.000 0.170 21 G HA3 0.020 3.977 3.960 -0.004 0.000 0.170 21 G C -2.775 172.116 174.900 -0.015 0.000 1.160 21 G CA -0.213 44.883 45.100 -0.005 0.000 0.945 21 G HN -0.622 7.607 8.290 0.012 0.069 0.593 22 c N 0.913 119.494 118.600 -0.031 0.000 2.620 22 c HA 0.425 4.970 4.570 -0.041 0.000 0.356 22 c C -2.237 171.815 174.090 -0.063 0.000 1.082 22 c CA -1.644 54.645 56.329 -0.066 0.000 1.293 22 c CB 0.938 43.364 42.510 -0.140 0.000 1.836 22 c HN -0.041 8.173 8.230 -0.025 0.000 0.453 23 P HA 0.286 4.710 4.420 0.006 0.000 0.287 23 P C -0.704 176.625 177.300 0.049 0.000 1.279 23 P CA -0.250 62.861 63.100 0.018 0.000 0.867 23 P CB 1.386 33.116 31.700 0.050 0.000 1.127 24 R N -2.185 118.358 120.500 0.072 0.000 3.777 24 R HA -0.278 4.155 4.340 0.155 0.000 0.525 24 R C -1.012 175.308 176.300 0.035 0.000 0.241 24 R CA 0.671 56.866 56.100 0.158 0.000 1.635 24 R CB -0.385 30.092 30.300 0.295 0.000 1.033 24 R HN 0.232 8.540 8.270 0.064 0.000 0.552 25 H N -0.274 118.917 119.070 0.202 0.000 2.840 25 H HA 0.201 4.714 4.556 -0.071 0.000 0.340 25 H C -1.458 174.001 175.328 0.218 0.000 1.004 25 H CA -0.532 55.567 56.048 0.084 0.000 1.288 25 H CB 1.037 30.813 29.762 0.023 0.000 1.607 25 H HN 0.168 8.646 8.280 0.330 0.000 0.522 26 F N 2.390 122.376 119.950 0.060 0.000 2.654 26 F HA 0.213 4.772 4.527 0.053 0.000 0.314 26 F C -2.578 173.234 175.800 0.020 0.000 1.116 26 F CA -1.423 56.597 58.000 0.033 0.000 1.017 26 F CB 1.611 40.614 39.000 0.005 0.000 1.285 26 F HN -0.145 7.954 8.300 -0.335 0.000 0.448 27 N N 1.845 120.600 118.700 0.093 0.000 2.790 27 N HA 0.402 5.092 4.740 -0.083 0.000 0.256 27 N C -2.068 173.503 175.510 0.102 0.000 1.409 27 N CA -2.133 50.935 53.050 0.031 0.000 0.799 27 N CB 0.731 39.233 38.487 0.025 0.000 1.170 27 N HN 0.082 8.561 8.380 0.165 0.000 0.507 28 P HA -0.152 4.346 4.420 0.131 0.000 0.215 28 P C -0.984 176.380 177.300 0.108 0.000 1.153 28 P CA 1.426 64.612 63.100 0.142 0.000 0.853 28 P CB 0.678 32.488 31.700 0.184 0.000 0.788 29 V N -7.490 112.497 119.914 0.122 0.000 3.096 29 V HA 0.333 4.505 4.120 0.086 0.000 0.319 29 V C -1.350 174.831 176.094 0.146 0.000 1.082 29 V CA -3.035 59.339 62.300 0.123 0.000 1.022 29 V CB 1.562 33.456 31.823 0.117 0.000 1.103 29 V HN 0.099 8.271 8.190 0.130 0.096 0.455 30 c N -0.270 118.392 118.600 0.104 0.000 2.417 30 c HA 0.527 5.081 4.570 -0.026 0.000 0.324 30 c C 0.013 174.145 174.090 0.071 0.000 1.240 30 c CA -1.182 55.165 56.329 0.031 0.000 1.632 30 c CB 2.101 44.608 42.510 -0.006 0.000 2.241 30 c HN 0.636 8.914 8.230 0.080 0.000 0.499 31 G N 1.652 110.413 108.800 -0.065 0.000 2.356 31 G HA2 0.381 4.560 3.960 0.364 0.000 0.298 31 G HA3 0.381 4.278 3.960 -0.351 -0.147 0.298 31 G C 0.396 175.302 174.900 0.010 0.000 1.145 31 G CA -0.959 44.154 45.100 0.022 0.000 0.850 31 G HN -0.162 7.991 8.290 -0.228 0.000 0.487 32 S N 5.999 121.746 115.700 0.079 0.000 2.423 32 S HA -0.281 4.239 4.470 0.084 0.000 0.231 32 S C 0.589 175.243 174.600 0.091 0.000 1.014 32 S CA 3.104 61.359 58.200 0.091 0.000 0.965 32 S CB 0.249 63.529 63.200 0.134 0.000 0.785 32 S HN -0.026 8.357 8.310 0.121 0.000 0.495 33 D N 1.421 121.890 120.400 0.116 0.000 2.323 33 D HA 0.079 4.794 4.640 0.127 0.000 0.239 33 D C -1.655 174.656 176.300 0.019 0.000 1.129 33 D CA 0.444 54.513 54.000 0.115 0.000 0.865 33 D CB -0.083 40.838 40.800 0.202 0.000 0.913 33 D HN -0.275 8.170 8.370 0.163 0.022 0.517 34 M N -1.168 118.410 119.600 -0.036 0.000 3.044 34 M HA -0.415 4.011 4.480 -0.089 0.000 0.177 34 M C -2.312 173.882 176.300 -0.176 0.000 1.219 34 M CA 0.868 56.117 55.300 -0.084 0.000 0.764 34 M CB -1.845 30.732 32.600 -0.038 0.000 1.242 34 M HN -0.678 7.398 8.290 -0.016 0.204 0.731 35 S N 0.779 116.264 115.700 -0.359 0.000 2.599 35 S HA 0.278 4.537 4.470 -0.351 0.000 0.269 35 S C -1.775 172.282 174.600 -0.904 0.000 1.135 35 S CA -0.025 57.825 58.200 -0.583 0.000 1.027 35 S CB 2.770 65.568 63.200 -0.669 0.000 1.129 35 S HN -0.451 7.639 8.310 -0.366 0.000 0.458 36 T N 7.465 121.738 114.554 -0.468 0.000 2.752 36 T HA 0.101 4.394 4.350 -0.277 -0.109 0.295 36 T C -0.805 173.787 174.700 -0.180 0.000 0.923 36 T CA 0.784 62.710 62.100 -0.290 0.000 1.112 36 T CB 0.220 69.015 68.868 -0.121 0.000 0.884 36 T HN 0.314 8.369 8.240 -0.308 0.000 0.525 37 Y N 0.893 121.163 120.300 -0.050 0.000 2.900 37 Y HA 0.254 4.990 4.550 -0.107 -0.250 0.318 37 Y C -2.595 173.234 175.900 -0.119 0.000 1.457 37 Y CA -3.591 54.453 58.100 -0.094 0.000 1.082 37 Y CB 1.308 39.711 38.460 -0.096 0.000 1.419 37 Y HN 0.703 9.007 8.280 0.224 0.110 0.459 38 A N -1.594 121.189 122.820 -0.061 0.000 0.895 38 A HA 0.011 4.181 4.320 -0.249 0.000 0.184 38 A C -2.579 174.649 177.584 -0.594 0.000 1.103 38 A CA 1.062 52.961 52.037 -0.230 0.000 0.872 38 A CB -0.237 18.742 19.000 -0.035 0.000 0.421 38 A HN 0.430 8.571 8.150 -0.113 -0.059 0.445 39 N N 0.013 118.324 118.700 -0.648 0.000 3.576 39 N HA -0.038 3.783 4.740 -1.532 0.000 0.264 39 N C -1.089 174.129 175.510 -0.486 0.000 1.356 39 N CA -0.449 52.057 53.050 -0.906 0.000 0.797 39 N CB 1.108 39.006 38.487 -0.983 0.000 1.568 39 N HN -1.038 7.137 8.380 -0.460 -0.071 0.405 40 E N 0.162 120.158 120.200 -0.341 0.000 2.338 40 E HA -0.162 4.154 4.350 -0.056 0.000 0.197 40 E C -0.146 176.375 176.600 -0.132 0.000 1.007 40 E CA 1.824 58.151 56.400 -0.123 0.000 0.849 40 E CB -0.270 29.415 29.700 -0.026 0.000 0.774 40 E HN 0.540 8.663 8.360 -0.395 0.000 0.506 41 c N -4.375 114.114 118.600 -0.186 0.000 3.364 41 c HA 0.375 4.889 4.570 -0.094 0.000 0.340 41 c C 0.632 174.652 174.090 -0.117 0.000 1.336 41 c CA -0.741 55.509 56.329 -0.131 0.000 1.778 41 c CB 0.871 43.308 42.510 -0.121 0.000 2.398 41 c HN 0.163 8.540 8.230 -0.271 -0.310 0.667 42 T N -0.361 114.089 114.554 -0.173 0.000 2.898 42 T HA -0.003 4.338 4.350 -0.015 0.000 0.241 42 T C 1.181 175.757 174.700 -0.207 0.000 1.024 42 T CA 2.760 64.800 62.100 -0.100 0.000 1.174 42 T CB 0.658 69.498 68.868 -0.046 0.000 0.873 42 T HN -0.422 7.781 8.240 -0.260 -0.119 0.422 43 L N 1.134 122.141 121.223 -0.360 0.000 2.130 43 L HA 0.061 4.029 4.340 -0.619 0.000 0.200 43 L C 2.042 178.770 176.870 -0.237 0.000 1.075 43 L CA 2.714 57.283 54.840 -0.451 0.000 0.768 43 L CB 0.484 42.267 42.059 -0.460 0.000 0.933 43 L HN 0.092 8.096 8.230 -0.336 0.024 0.451 44 c N -1.627 116.878 118.600 -0.159 0.000 2.432 44 c HA -0.282 4.247 4.570 -0.069 0.000 0.282 44 c C 2.502 176.554 174.090 -0.063 0.000 1.388 44 c CA 4.075 60.360 56.329 -0.073 0.000 1.777 44 c CB -1.908 40.601 42.510 -0.002 0.000 1.882 44 c HN 0.227 8.346 8.230 -0.185 0.000 0.520 45 M N 0.919 120.472 119.600 -0.078 0.000 2.077 45 M HA -0.299 4.157 4.480 -0.041 0.000 0.261 45 M C 1.600 177.870 176.300 -0.050 0.000 1.070 45 M CA 2.601 57.868 55.300 -0.055 0.000 1.125 45 M CB -0.415 32.152 32.600 -0.054 0.000 1.339 45 M HN -0.512 7.702 8.290 -0.104 0.013 0.409 46 K N -0.674 119.687 120.400 -0.066 0.000 2.063 46 K HA -0.276 3.999 4.320 -0.023 0.031 0.208 46 K C 2.998 179.571 176.600 -0.044 0.000 1.048 46 K CA 3.034 59.292 56.287 -0.047 0.000 0.928 46 K CB -0.436 32.027 32.500 -0.062 0.000 0.713 46 K HN -0.737 7.404 8.250 -0.092 0.054 0.442 47 I N -0.647 119.881 120.570 -0.069 0.000 2.439 47 I HA -0.228 4.030 4.170 -0.033 -0.108 0.251 47 I C 1.261 177.367 176.117 -0.017 0.000 1.139 47 I CA 2.543 63.815 61.300 -0.046 0.000 1.438 47 I CB 0.068 38.026 38.000 -0.070 0.000 1.085 47 I HN 0.685 8.604 8.210 -0.098 0.233 0.427 48 R N -1.571 118.915 120.500 -0.022 0.000 2.090 48 R HA -0.151 4.185 4.340 -0.008 0.000 0.228 48 R C 1.185 177.481 176.300 -0.007 0.000 1.110 48 R CA 2.270 58.362 56.100 -0.012 0.000 0.973 48 R CB 0.538 30.830 30.300 -0.014 0.000 0.869 48 R HN -0.494 7.757 8.270 -0.032 0.000 0.440 49 E N -3.107 117.085 120.200 -0.013 0.000 2.722 49 E HA 0.011 4.356 4.350 -0.009 0.000 0.111 49 E C -1.187 175.395 176.600 -0.031 0.000 0.812 49 E CA -0.273 56.118 56.400 -0.016 0.000 1.457 49 E CB -0.816 28.876 29.700 -0.012 0.000 0.924 49 E HN -0.480 7.868 8.360 -0.020 0.000 0.405 50 G N -0.557 108.224 108.800 -0.031 0.000 2.484 50 G HA2 -0.114 3.827 3.960 -0.033 0.000 0.218 50 G HA3 -0.114 3.936 3.960 -0.026 -0.105 0.218 50 G C -0.571 174.300 174.900 -0.049 0.000 1.130 50 G CA 0.863 45.943 45.100 -0.033 0.000 0.784 50 G HN 0.137 8.292 8.290 -0.028 0.118 0.543 51 G N -1.296 107.469 108.800 -0.059 0.000 2.553 51 G HA2 0.293 4.134 3.960 -0.197 0.000 0.190 51 G HA3 0.293 4.203 3.960 -0.083 0.000 0.190 51 G C -1.503 173.241 174.900 -0.260 0.000 1.217 51 G CA 0.084 45.094 45.100 -0.150 0.000 0.654 51 G HN -0.005 8.152 8.290 -0.031 0.114 0.727 52 H N -2.420 116.662 119.070 0.020 0.000 2.950 52 H HA 0.168 4.733 4.556 0.015 0.000 0.272 52 H C -2.032 173.300 175.328 0.008 0.000 1.495 52 H CA -1.081 54.978 56.048 0.019 0.000 1.183 52 H CB 3.991 33.773 29.762 0.033 0.000 1.867 52 H HN -0.646 7.674 8.280 0.066 0.000 0.597 53 N N 2.101 120.904 118.700 0.172 0.000 2.508 53 N HA -0.029 4.918 4.740 0.054 -0.175 0.253 53 N C -0.133 175.422 175.510 0.075 0.000 1.145 53 N CA -0.494 52.603 53.050 0.079 0.000 0.973 53 N CB -0.122 38.392 38.487 0.045 0.000 1.305 53 N HN 0.193 8.688 8.380 0.192 0.000 0.506 54 I N 5.736 126.342 120.570 0.061 0.000 2.826 54 I HA -0.354 3.881 4.170 0.109 0.000 0.295 54 I C -0.338 175.796 176.117 0.028 0.000 1.213 54 I CA 1.346 62.676 61.300 0.051 0.000 1.436 54 I CB -0.475 37.503 38.000 -0.036 0.000 1.348 54 I HN -0.348 7.874 8.210 0.041 0.013 0.570 55 K N 6.849 127.277 120.400 0.046 0.000 2.394 55 K HA 0.323 4.645 4.320 0.003 0.000 0.260 55 K C -0.856 175.714 176.600 -0.050 0.000 0.967 55 K CA -2.565 53.730 56.287 0.013 0.000 0.855 55 K CB 0.435 32.985 32.500 0.083 0.000 1.101 55 K HN -0.282 8.015 8.250 0.078 0.000 0.433 56 I N 0.769 121.286 120.570 -0.089 0.000 2.634 56 I HA 0.149 4.392 4.170 0.052 -0.042 0.284 56 I C -0.924 174.970 176.117 -0.370 0.000 1.124 56 I CA 0.503 61.752 61.300 -0.086 0.000 1.417 56 I CB 0.637 38.627 38.000 -0.016 0.000 1.396 56 I HN -0.142 8.024 8.210 -0.074 0.000 0.571 57 I N 3.809 124.199 120.570 -0.301 0.000 2.406 57 I HA -0.194 3.265 4.170 -1.185 0.000 0.249 57 I C -0.548 175.377 176.117 -0.321 0.000 1.122 57 I CA 1.331 62.348 61.300 -0.472 0.000 1.431 57 I CB 0.792 38.738 38.000 -0.090 0.000 1.087 57 I HN 0.443 8.460 8.210 -0.104 0.130 0.424 58 R N -1.014 119.397 120.500 -0.149 0.000 2.532 58 R HA 0.241 4.539 4.340 -0.069 0.000 0.297 58 R C -0.788 175.492 176.300 -0.034 0.000 0.984 58 R CA -1.846 54.217 56.100 -0.063 0.000 0.884 58 R CB 2.328 32.623 30.300 -0.008 0.000 1.182 58 R HN -0.870 7.318 8.270 -0.110 0.016 0.442 59 N N 3.062 121.752 118.700 -0.017 0.000 2.521 59 N HA -0.120 4.622 4.740 0.004 0.000 0.188 59 N C -1.261 174.272 175.510 0.037 0.000 1.146 59 N CA 0.402 53.458 53.050 0.011 0.000 0.893 59 N CB 0.267 38.766 38.487 0.019 0.000 0.975 59 N HN 0.493 8.866 8.380 -0.013 0.000 0.451 60 G N -1.014 107.809 108.800 0.038 0.000 2.706 60 G HA2 0.234 4.232 3.960 0.062 0.000 0.307 60 G HA3 0.234 4.221 3.960 0.045 0.000 0.307 60 G C -3.115 171.812 174.900 0.045 0.000 1.307 60 G CA -1.175 43.954 45.100 0.049 0.000 0.790 60 G HN -0.643 7.562 8.290 0.027 0.101 0.503 61 P HA -0.048 4.399 4.420 0.047 0.000 0.264 61 P C -0.872 176.446 177.300 0.030 0.000 1.179 61 P CA 0.395 63.519 63.100 0.041 0.000 0.763 61 P CB 0.245 31.968 31.700 0.038 0.000 0.806 62 c N 0.000 118.615 118.600 0.024 0.000 0.000 62 c HA 0.000 4.580 4.570 0.017 0.000 0.000 62 c CA 0.000 56.338 56.329 0.015 0.000 0.000 62 c CB 0.000 42.513 42.510 0.005 0.000 0.000 62 c HN 0.000 8.246 8.230 0.027 0.000 0.000