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 1cse_1_I DATA FIRST_RESID 8 DATA SEQUENCE KSFPEVVGKT VDQAREYFTL HYPQYNVYFL PEGSPVTLDL RYNRVRVFYN DATA SEQUENCE PGTNVVNHVP HVG 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 8 K HA 0.000 4.320 4.320 0.000 0.000 0.191 8 K C 0.000 176.376 176.600 -0.373 0.000 0.988 8 K CA 0.000 56.114 56.287 -0.289 0.000 0.838 8 K CB 0.000 32.311 32.500 -0.315 0.000 1.064 9 S N 2.159 117.580 115.700 -0.465 0.000 2.570 9 S HA 0.755 5.224 4.470 -0.002 0.000 0.286 9 S C -1.523 172.744 174.600 -0.555 0.000 1.099 9 S CA -0.608 57.379 58.200 -0.354 0.000 0.913 9 S CB 0.615 63.746 63.200 -0.116 0.000 1.085 9 S HN 0.411 8.721 8.310 0.000 0.000 0.480 10 F N 3.348 123.297 119.950 -0.002 0.000 2.530 10 F HA 0.375 4.900 4.527 -0.003 0.000 0.318 10 F C -1.680 174.110 175.800 -0.016 0.000 1.356 10 F CA -1.593 56.413 58.000 0.011 0.000 1.135 10 F CB 1.263 40.296 39.000 0.055 0.000 1.315 10 F HN 0.402 8.702 8.300 0.000 0.000 0.549 11 P HA -0.131 4.289 4.420 0.000 0.000 0.226 11 P C 0.742 178.045 177.300 0.005 0.000 1.153 11 P CA 1.161 64.281 63.100 0.034 0.000 0.777 11 P CB 0.327 32.034 31.700 0.011 0.000 0.794 12 E N -0.068 120.132 120.200 -0.001 0.000 2.204 12 E HA -0.095 4.254 4.350 -0.002 0.000 0.195 12 E C 1.980 178.465 176.600 -0.192 0.000 0.990 12 E CA 0.702 57.052 56.400 -0.084 0.000 0.821 12 E CB -1.340 28.292 29.700 -0.113 0.000 0.750 12 E HN 0.105 8.465 8.360 0.000 0.000 0.477 13 V N 0.713 120.515 119.914 -0.187 0.000 3.041 13 V HA -0.052 4.067 4.120 -0.002 0.000 0.260 13 V C 0.737 176.791 176.094 -0.066 0.000 1.105 13 V CA 0.394 62.564 62.300 -0.217 0.000 1.125 13 V CB -0.095 31.669 31.823 -0.099 0.000 0.730 13 V HN 0.057 8.247 8.190 0.000 0.000 0.479 14 V N 1.220 121.116 119.914 -0.031 0.000 2.572 14 V HA 0.492 4.611 4.120 -0.002 0.000 0.291 14 V C 1.481 177.561 176.094 -0.023 0.000 1.039 14 V CA 1.074 63.370 62.300 -0.007 0.000 1.055 14 V CB 0.073 31.890 31.823 -0.011 0.000 0.969 14 V HN 0.597 8.787 8.190 0.000 0.000 0.482 15 G N 3.849 112.643 108.800 -0.009 0.000 2.199 15 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.254 15 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.254 15 G C 0.270 175.162 174.900 -0.014 0.000 0.982 15 G CA 0.185 45.277 45.100 -0.013 0.000 0.632 15 G HN 0.622 8.912 8.290 0.000 0.000 0.529 16 K N 1.291 121.679 120.400 -0.019 0.000 2.168 16 K HA 0.505 4.824 4.320 -0.002 0.000 0.258 16 K C 1.135 177.740 176.600 0.008 0.000 1.010 16 K CA 0.291 56.566 56.287 -0.020 0.000 0.929 16 K CB 0.601 33.073 32.500 -0.046 0.000 0.998 16 K HN 0.358 8.608 8.250 0.000 0.000 0.479 17 T N -2.201 112.348 114.554 -0.008 0.000 2.868 17 T HA 0.057 4.406 4.350 -0.002 0.000 0.292 17 T C 1.458 176.136 174.700 -0.037 0.000 1.028 17 T CA -0.873 61.216 62.100 -0.018 0.000 1.059 17 T CB 0.935 69.781 68.868 -0.038 0.000 0.991 17 T HN 0.206 8.446 8.240 0.000 0.000 0.531 18 V N 1.523 121.379 119.914 -0.097 0.000 2.324 18 V HA -0.149 3.970 4.120 -0.002 0.000 0.250 18 V C 2.447 178.377 176.094 -0.273 0.000 1.060 18 V CA 2.205 64.377 62.300 -0.214 0.000 1.042 18 V CB -0.778 30.759 31.823 -0.476 0.000 0.650 18 V HN 0.881 9.071 8.190 0.000 0.000 0.450 19 D N -0.812 119.464 120.400 -0.206 0.000 2.183 19 D HA -0.112 4.527 4.640 -0.002 0.000 0.203 19 D C 2.359 178.593 176.300 -0.111 0.000 0.969 19 D CA 0.783 54.668 54.000 -0.191 0.000 0.842 19 D CB -0.158 40.562 40.800 -0.133 0.000 0.957 19 D HN 0.522 8.892 8.370 0.000 0.000 0.484 20 Q N 0.257 120.018 119.800 -0.066 0.000 2.135 20 Q HA -0.099 4.240 4.340 -0.002 0.000 0.204 20 Q C 2.125 178.137 176.000 0.020 0.000 0.981 20 Q CA 1.546 57.335 55.803 -0.023 0.000 0.856 20 Q CB -0.065 28.658 28.738 -0.025 0.000 0.902 20 Q HN 0.219 8.489 8.270 0.000 0.000 0.425 21 A N 0.858 123.710 122.820 0.053 0.000 1.897 21 A HA -0.175 4.144 4.320 -0.002 0.000 0.215 21 A C 2.009 179.832 177.584 0.399 0.000 1.181 21 A CA 1.338 53.519 52.037 0.239 0.000 0.620 21 A CB -0.414 18.850 19.000 0.440 0.000 0.821 21 A HN 0.169 8.319 8.150 0.000 0.000 0.443 22 R N 0.209 120.760 120.500 0.084 0.000 2.096 22 R HA -0.217 4.122 4.340 -0.002 0.000 0.240 22 R C 2.164 178.520 176.300 0.092 0.000 1.139 22 R CA 2.207 58.281 56.100 -0.043 0.000 0.952 22 R CB -0.440 29.634 30.300 -0.376 0.000 0.854 22 R HN 0.718 8.988 8.270 0.000 0.000 0.436 23 E N -1.231 118.985 120.200 0.027 0.000 2.058 23 E HA -0.278 4.071 4.350 -0.002 0.000 0.194 23 E C 1.820 178.413 176.600 -0.012 0.000 0.997 23 E CA 1.555 57.961 56.400 0.010 0.000 0.801 23 E CB -0.331 29.366 29.700 -0.006 0.000 0.746 23 E HN 0.500 8.860 8.360 0.000 0.000 0.450 24 Y N 0.104 120.306 120.300 -0.162 0.000 2.097 24 Y HA -0.250 4.300 4.550 0.000 0.000 0.282 24 Y C 1.886 177.569 175.900 -0.361 0.000 1.152 24 Y CA 2.129 59.993 58.100 -0.393 0.000 1.136 24 Y CB -0.594 37.647 38.460 -0.364 0.000 0.975 24 Y HN 0.060 8.340 8.280 0.000 0.000 0.498 25 F N -0.368 119.622 119.950 0.067 0.000 2.171 25 F HA -0.218 4.308 4.527 -0.003 0.000 0.300 25 F C 2.480 178.272 175.800 -0.014 0.000 1.090 25 F CA 1.908 59.937 58.000 0.047 0.000 1.293 25 F CB -0.876 38.173 39.000 0.082 0.000 1.013 25 F HN -0.042 8.258 8.300 0.000 0.000 0.486 26 T N 0.652 115.290 114.554 0.140 0.000 2.746 26 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 26 T C 2.102 176.799 174.700 -0.004 0.000 1.039 26 T CA 1.245 63.383 62.100 0.063 0.000 1.142 26 T CB -0.430 68.460 68.868 0.037 0.000 0.866 26 T HN 0.156 8.396 8.240 0.000 0.000 0.444 27 L N -0.292 120.873 121.223 -0.096 0.000 2.044 27 L HA -0.047 4.292 4.340 -0.002 0.000 0.205 27 L C 2.543 179.439 176.870 0.044 0.000 1.075 27 L CA 1.220 56.026 54.840 -0.057 0.000 0.747 27 L CB -0.435 41.587 42.059 -0.061 0.000 0.903 27 L HN 0.284 8.514 8.230 0.000 0.000 0.435 28 H N -2.528 116.342 119.070 -0.333 0.000 2.553 28 H HA 0.142 4.697 4.556 -0.002 0.000 0.276 28 H C -0.129 174.776 175.328 -0.704 0.000 0.979 28 H CA 0.093 55.791 56.048 -0.584 0.000 1.268 28 H CB 0.235 29.422 29.762 -0.959 0.000 1.450 28 H HN 0.221 8.501 8.280 0.000 0.000 0.527 29 Y N 0.582 120.910 120.300 0.046 0.000 2.473 29 Y HA 0.269 4.818 4.550 -0.001 0.000 0.345 29 Y C -1.823 174.141 175.900 0.107 0.000 0.932 29 Y CA -1.980 56.210 58.100 0.150 0.000 1.124 29 Y CB 1.269 39.970 38.460 0.402 0.000 1.162 29 Y HN 0.072 8.352 8.280 0.000 0.000 0.629 30 P HA -0.180 4.240 4.420 0.000 0.000 0.231 30 P C 1.205 178.527 177.300 0.037 0.000 1.158 30 P CA 1.148 64.286 63.100 0.064 0.000 0.763 30 P CB 0.349 32.059 31.700 0.017 0.000 0.805 31 Q N -1.239 118.561 119.800 0.000 0.000 2.424 31 Q HA -0.060 4.279 4.340 -0.002 0.000 0.204 31 Q C -0.014 175.945 176.000 -0.067 0.000 0.933 31 Q CA 0.460 56.212 55.803 -0.085 0.000 0.929 31 Q CB -0.571 28.054 28.738 -0.188 0.000 1.037 31 Q HN 0.290 8.560 8.270 0.000 0.000 0.511 32 Y N 1.661 122.028 120.300 0.111 0.000 2.323 32 Y HA 0.260 4.812 4.550 0.002 0.000 0.331 32 Y C 0.278 176.145 175.900 -0.055 0.000 1.092 32 Y CA -0.940 57.188 58.100 0.047 0.000 1.150 32 Y CB 1.112 39.594 38.460 0.037 0.000 1.200 32 Y HN 0.064 8.344 8.280 0.000 0.000 0.472 33 N N 2.787 121.556 118.700 0.117 0.000 2.448 33 N HA 0.193 4.932 4.740 -0.002 0.000 0.250 33 N C -1.503 173.830 175.510 -0.295 0.000 1.136 33 N CA -0.197 52.802 53.050 -0.086 0.000 0.953 33 N CB 0.478 38.980 38.487 0.026 0.000 1.251 33 N HN 0.331 8.710 8.380 0.000 0.000 0.502 34 V N 5.026 124.665 119.914 -0.459 0.000 2.427 34 V HA 0.375 4.494 4.120 -0.002 0.000 0.286 34 V C -1.253 174.420 176.094 -0.703 0.000 1.034 34 V CA -0.360 61.584 62.300 -0.594 0.000 0.893 34 V CB 0.685 32.140 31.823 -0.614 0.000 0.982 34 V HN 0.476 8.666 8.190 0.000 0.000 0.452 35 Y N 5.503 125.591 120.300 -0.354 0.000 2.364 35 Y HA 0.568 5.117 4.550 -0.001 0.000 0.340 35 Y C -0.390 175.271 175.900 -0.398 0.000 0.975 35 Y CA -0.706 57.258 58.100 -0.226 0.000 1.089 35 Y CB 1.902 40.240 38.460 -0.203 0.000 1.192 35 Y HN 0.561 8.841 8.280 0.000 0.000 0.454 36 F N 4.612 124.567 119.950 0.010 0.000 2.388 36 F HA 0.496 5.022 4.527 -0.002 0.000 0.358 36 F C -0.736 175.183 175.800 0.197 0.000 1.122 36 F CA -0.572 57.472 58.000 0.073 0.000 1.056 36 F CB 0.710 39.753 39.000 0.072 0.000 1.155 36 F HN 0.136 8.436 8.300 0.000 0.000 0.461 37 L N 4.910 126.203 121.223 0.116 0.000 2.333 37 L HA 0.569 4.908 4.340 -0.002 0.000 0.263 37 L C -2.500 174.145 176.870 -0.374 0.000 1.014 37 L CA -2.509 52.327 54.840 -0.006 0.000 0.820 37 L CB 2.026 44.024 42.059 -0.101 0.000 1.352 37 L HN 0.229 8.459 8.230 0.000 0.000 0.421 38 P HA 0.105 4.525 4.420 0.000 0.000 0.271 38 P C -0.274 176.949 177.300 -0.128 0.000 1.216 38 P CA -0.272 62.458 63.100 -0.616 0.000 0.776 38 P CB 0.623 32.140 31.700 -0.304 0.000 0.881 39 E N 1.697 121.837 120.200 -0.101 0.000 2.452 39 E HA 0.148 4.497 4.350 -0.002 0.000 0.261 39 E C 1.111 177.647 176.600 -0.107 0.000 0.987 39 E CA 0.980 57.374 56.400 -0.010 0.000 0.926 39 E CB -0.399 29.332 29.700 0.052 0.000 0.934 39 E HN 0.771 9.131 8.360 0.000 0.000 0.452 40 G N 2.960 111.607 108.800 -0.256 0.000 2.241 40 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.244 40 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.244 40 G C 0.253 175.079 174.900 -0.122 0.000 0.998 40 G CA 0.173 45.158 45.100 -0.192 0.000 0.621 40 G HN 0.593 8.883 8.290 0.000 0.000 0.519 41 S N 3.286 118.964 115.700 -0.036 0.000 2.552 41 S HA 0.437 4.906 4.470 -0.002 0.000 0.289 41 S C -1.403 173.214 174.600 0.028 0.000 1.304 41 S CA 0.007 58.228 58.200 0.034 0.000 1.063 41 S CB 1.060 64.333 63.200 0.122 0.000 0.848 41 S HN 0.514 8.824 8.310 0.000 0.000 0.499 42 P HA 0.323 4.743 4.420 0.000 0.000 0.275 42 P C -0.650 176.662 177.300 0.020 0.000 1.227 42 P CA -0.371 62.728 63.100 -0.002 0.000 0.781 42 P CB 0.580 32.272 31.700 -0.013 0.000 0.906 43 V N -0.871 119.054 119.914 0.019 0.000 3.160 43 V HA 0.673 4.792 4.120 -0.002 0.000 0.310 43 V C 0.073 176.164 176.094 -0.005 0.000 1.181 43 V CA -1.033 61.275 62.300 0.013 0.000 1.047 43 V CB 1.114 32.977 31.823 0.067 0.000 1.068 43 V HN 0.659 8.849 8.190 0.000 0.000 0.441 44 T N 0.281 114.824 114.554 -0.019 0.000 2.940 44 T HA 0.419 4.768 4.350 -0.002 0.000 0.309 44 T C 0.247 174.946 174.700 -0.002 0.000 1.056 44 T CA -0.105 61.986 62.100 -0.015 0.000 1.137 44 T CB 0.221 69.074 68.868 -0.025 0.000 0.976 44 T HN 0.745 8.985 8.240 0.000 0.000 0.547 45 L N 2.422 123.643 121.223 -0.002 0.000 3.141 45 L HA 0.304 4.643 4.340 -0.002 0.000 0.263 45 L C 0.127 177.000 176.870 0.005 0.000 1.312 45 L CA -0.830 54.011 54.840 0.001 0.000 1.012 45 L CB -0.416 41.639 42.059 -0.008 0.000 1.408 45 L HN 0.781 9.011 8.230 0.000 0.000 0.559 46 D N 0.254 120.660 120.400 0.010 0.000 2.387 46 D HA 0.449 5.088 4.640 -0.002 0.000 0.255 46 D C -0.277 176.048 176.300 0.041 0.000 1.081 46 D CA -0.501 53.511 54.000 0.020 0.000 0.994 46 D CB 1.677 42.487 40.800 0.017 0.000 1.127 46 D HN -0.053 8.317 8.370 0.000 0.000 0.513 47 L N 0.216 121.477 121.223 0.064 0.000 2.318 47 L HA 0.433 4.772 4.340 -0.002 0.000 0.277 47 L C 0.020 176.996 176.870 0.175 0.000 1.008 47 L CA -0.576 54.340 54.840 0.127 0.000 0.846 47 L CB 0.943 43.109 42.059 0.177 0.000 1.220 47 L HN 0.155 8.385 8.230 0.000 0.000 0.423 48 R N 2.896 123.516 120.500 0.199 0.000 2.388 48 R HA 0.255 4.594 4.340 -0.002 0.000 0.314 48 R C -0.467 176.029 176.300 0.328 0.000 0.959 48 R CA -0.764 55.465 56.100 0.214 0.000 0.851 48 R CB 1.422 31.803 30.300 0.134 0.000 1.168 48 R HN 0.440 8.710 8.270 0.000 0.000 0.472 49 Y N 1.368 121.720 120.300 0.086 0.000 2.578 49 Y HA -0.075 4.473 4.550 -0.003 0.000 0.297 49 Y C 1.561 177.592 175.900 0.217 0.000 1.176 49 Y CA 0.642 58.815 58.100 0.122 0.000 1.315 49 Y CB -0.390 38.135 38.460 0.109 0.000 1.031 49 Y HN 0.629 8.909 8.280 0.000 0.000 0.524 50 N N -0.955 117.956 118.700 0.351 0.000 2.205 50 N HA 0.064 4.803 4.740 -0.002 0.000 0.201 50 N C 0.657 176.384 175.510 0.362 0.000 1.128 50 N CA -0.268 53.016 53.050 0.391 0.000 0.867 50 N CB 0.413 39.042 38.487 0.238 0.000 0.996 50 N HN -0.017 8.363 8.380 0.000 0.000 0.503 51 R N 1.073 121.700 120.500 0.212 0.000 2.407 51 R HA 0.467 4.806 4.340 -0.002 0.000 0.303 51 R C -1.494 174.788 176.300 -0.030 0.000 0.981 51 R CA -0.539 55.631 56.100 0.118 0.000 0.905 51 R CB 1.485 31.872 30.300 0.145 0.000 1.099 51 R HN -0.048 8.222 8.270 0.000 0.000 0.459 52 V N 5.025 124.848 119.914 -0.152 0.000 2.443 52 V HA 0.422 4.541 4.120 -0.002 0.000 0.293 52 V C -0.391 175.504 176.094 -0.331 0.000 1.021 52 V CA -0.866 61.253 62.300 -0.301 0.000 0.848 52 V CB 1.573 33.003 31.823 -0.654 0.000 0.998 52 V HN 0.775 8.965 8.190 0.000 0.000 0.424 53 R N 3.084 123.440 120.500 -0.240 0.000 2.254 53 R HA 0.676 5.015 4.340 -0.002 0.000 0.318 53 R C -0.967 174.962 176.300 -0.619 0.000 1.031 53 R CA -0.416 55.428 56.100 -0.426 0.000 0.905 53 R CB 1.758 31.816 30.300 -0.404 0.000 1.050 53 R HN 0.544 8.814 8.270 0.000 0.000 0.456 54 V N 5.168 124.599 119.914 -0.804 0.000 2.378 54 V HA 0.363 4.482 4.120 -0.002 0.000 0.288 54 V C -0.622 175.178 176.094 -0.489 0.000 1.016 54 V CA -0.693 61.226 62.300 -0.635 0.000 0.840 54 V CB 0.798 32.062 31.823 -0.930 0.000 0.994 54 V HN 0.534 8.724 8.190 0.000 0.000 0.431 55 F N 5.389 125.340 119.950 0.003 0.000 2.404 55 F HA 0.713 5.239 4.527 -0.001 0.000 0.339 55 F C 0.038 175.966 175.800 0.213 0.000 1.105 55 F CA -0.514 57.510 58.000 0.041 0.000 1.087 55 F CB 1.246 40.209 39.000 -0.061 0.000 1.143 55 F HN 0.610 8.910 8.300 0.000 0.000 0.491 56 Y N -0.276 120.213 120.300 0.315 0.000 2.609 56 Y HA 0.446 4.994 4.550 -0.002 0.000 0.342 56 Y C -1.192 174.836 175.900 0.213 0.000 1.058 56 Y CA -1.927 56.320 58.100 0.246 0.000 1.055 56 Y CB 1.087 39.676 38.460 0.215 0.000 1.292 56 Y HN 0.592 8.872 8.280 0.000 0.000 0.476 57 N N 3.783 122.680 118.700 0.327 0.000 2.469 57 N HA 0.359 5.098 4.740 -0.002 0.000 0.239 57 N C -2.694 172.988 175.510 0.286 0.000 1.053 57 N CA -2.014 51.159 53.050 0.205 0.000 0.937 57 N CB 0.757 39.329 38.487 0.141 0.000 1.163 57 N HN 0.357 8.737 8.380 0.000 0.000 0.509 58 P HA 0.124 4.544 4.420 0.000 0.000 0.271 58 P C 0.856 178.255 177.300 0.166 0.000 1.216 58 P CA 0.551 63.823 63.100 0.287 0.000 0.776 58 P CB 1.143 32.944 31.700 0.168 0.000 0.881 59 G N 2.432 111.319 108.800 0.146 0.000 2.417 59 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.233 59 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.233 59 G C 1.079 176.024 174.900 0.074 0.000 1.103 59 G CA 0.796 45.949 45.100 0.088 0.000 0.647 59 G HN 0.692 8.982 8.290 0.000 0.000 0.512 60 T N -1.618 112.990 114.554 0.091 0.000 3.054 60 T HA 0.180 4.529 4.350 -0.002 0.000 0.259 60 T C 1.228 175.968 174.700 0.066 0.000 1.092 60 T CA 1.098 63.239 62.100 0.068 0.000 1.121 60 T CB -0.132 68.773 68.868 0.061 0.000 0.912 60 T HN 0.900 9.140 8.240 0.000 0.000 0.489 61 N N 0.734 119.498 118.700 0.107 0.000 2.721 61 N HA -0.114 4.625 4.740 -0.002 0.000 0.249 61 N C -0.950 174.594 175.510 0.058 0.000 1.072 61 N CA 0.452 53.542 53.050 0.067 0.000 0.710 61 N CB -1.799 36.674 38.487 -0.023 0.000 0.993 61 N HN 0.469 8.849 8.380 0.000 0.000 0.547 62 V N 0.071 120.063 119.914 0.130 0.000 2.715 62 V HA 0.389 4.508 4.120 -0.002 0.000 0.310 62 V C 0.631 176.833 176.094 0.181 0.000 1.054 62 V CA -0.953 61.409 62.300 0.104 0.000 0.928 62 V CB 2.407 34.266 31.823 0.059 0.000 1.007 62 V HN -0.045 8.145 8.190 0.000 0.000 0.437 63 V N 4.302 124.312 119.914 0.160 0.000 2.381 63 V HA 0.110 4.229 4.120 -0.002 0.000 0.257 63 V C 0.998 177.148 176.094 0.093 0.000 1.057 63 V CA 0.286 62.702 62.300 0.194 0.000 1.013 63 V CB -0.409 31.540 31.823 0.208 0.000 1.069 63 V HN 1.082 9.272 8.190 0.000 0.000 0.484 64 N N 2.383 121.123 118.700 0.067 0.000 2.204 64 N HA 0.163 4.902 4.740 -0.002 0.000 0.219 64 N C 0.029 175.276 175.510 -0.438 0.000 1.151 64 N CA -0.535 52.429 53.050 -0.144 0.000 0.867 64 N CB 0.303 38.684 38.487 -0.178 0.000 1.043 64 N HN 0.739 9.119 8.380 0.000 0.000 0.516 65 H N -0.680 118.433 119.070 0.071 0.000 2.717 65 H HA 0.362 4.917 4.556 -0.002 0.000 0.366 65 H C -0.949 174.384 175.328 0.009 0.000 1.132 65 H CA -1.005 55.064 56.048 0.035 0.000 1.180 65 H CB 2.166 31.973 29.762 0.075 0.000 1.678 65 H HN -0.147 8.133 8.280 0.000 0.000 0.537 66 V N 4.806 124.761 119.914 0.069 0.000 2.439 66 V HA 0.131 4.250 4.120 -0.002 0.000 0.271 66 V C -2.033 173.993 176.094 -0.115 0.000 1.040 66 V CA -1.291 61.006 62.300 -0.004 0.000 1.002 66 V CB 0.059 31.863 31.823 -0.031 0.000 1.000 66 V HN 0.633 8.823 8.190 0.000 0.000 0.477 67 P HA 0.420 4.840 4.420 0.000 0.000 0.280 67 P C -1.017 176.349 177.300 0.110 0.000 1.244 67 P CA -0.191 62.915 63.100 0.010 0.000 0.784 67 P CB 0.511 32.257 31.700 0.077 0.000 0.913 68 H N -0.860 118.298 119.070 0.147 0.000 2.731 68 H HA 0.506 5.061 4.556 -0.002 0.000 0.368 68 H C -0.289 175.059 175.328 0.033 0.000 1.168 68 H CA -1.395 54.696 56.048 0.072 0.000 1.181 68 H CB 0.330 30.092 29.762 0.001 0.000 1.743 68 H HN 0.008 8.288 8.280 0.000 0.000 0.547 69 V N 1.311 121.288 119.914 0.105 0.000 2.740 69 V HA 0.472 4.591 4.120 -0.002 0.000 0.303 69 V C 0.918 176.984 176.094 -0.046 0.000 1.054 69 V CA 1.619 63.891 62.300 -0.048 0.000 1.106 69 V CB 0.611 32.337 31.823 -0.162 0.000 0.957 69 V HN 1.167 9.357 8.190 0.000 0.000 0.486 70 G N 0.000 108.801 108.800 0.002 0.000 5.446 70 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 70 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 70 G CA 0.000 45.119 45.100 0.032 0.000 0.502 70 G HN 0.000 8.290 8.290 0.000 0.000 0.925