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 1vna_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEGYLVKKSD GcKYDcFWLG KNEHcNTEcK AKNQGGSYGY cYAFAcWcEG DATA SEQUENCE LPESTPTYPL PNKSc 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 K HA 0.000 4.351 4.320 0.051 0.000 0.191 1 K C 0.000 176.645 176.600 0.076 0.000 0.988 1 K CA 0.000 56.316 56.287 0.048 0.000 0.838 1 K CB 0.000 32.517 32.500 0.028 0.000 1.064 2 E N -0.384 119.868 120.200 0.087 0.000 2.313 2 E HA 0.234 4.867 4.350 0.295 -0.106 0.272 2 E C 0.064 176.565 176.600 -0.164 0.000 1.038 2 E CA -0.552 55.909 56.400 0.101 0.000 0.863 2 E CB 0.741 30.574 29.700 0.221 0.000 1.060 2 E HN 0.069 8.471 8.360 0.071 0.000 0.402 3 G N 0.707 109.278 108.800 -0.381 0.000 2.770 3 G HA2 0.171 4.001 3.960 -0.217 0.000 0.298 3 G HA3 0.171 4.046 3.960 -0.141 0.000 0.298 3 G C -1.930 172.725 174.900 -0.408 0.000 1.534 3 G CA 0.134 45.060 45.100 -0.291 0.000 1.046 3 G HN 0.233 8.211 8.290 -0.520 0.000 0.548 4 Y N 5.151 125.142 120.300 -0.515 0.000 2.683 4 Y HA -0.196 4.039 4.550 -0.525 0.000 0.355 4 Y C 0.157 175.956 175.900 -0.169 0.000 1.199 4 Y CA -0.474 57.365 58.100 -0.435 0.000 1.654 4 Y CB -1.292 36.922 38.460 -0.410 0.000 1.361 4 Y HN 0.167 8.232 8.280 -0.359 0.000 0.493 5 L N 4.836 126.135 121.223 0.127 0.000 2.628 5 L HA -0.227 4.187 4.340 0.122 0.000 0.292 5 L C -1.072 175.891 176.870 0.155 0.000 1.250 5 L CA 1.590 56.527 54.840 0.162 0.000 0.892 5 L CB -0.012 42.193 42.059 0.243 0.000 1.138 5 L HN -0.324 7.965 8.230 0.098 0.000 0.502 6 V N 1.162 121.135 119.914 0.099 0.000 3.204 6 V HA 0.089 4.188 4.120 -0.044 -0.006 0.316 6 V C -0.845 175.155 176.094 -0.157 0.000 1.160 6 V CA -2.526 59.770 62.300 -0.007 0.000 1.044 6 V CB 1.901 33.749 31.823 0.040 0.000 1.136 6 V HN -0.181 8.064 8.190 0.093 0.000 0.455 7 K N 1.723 121.990 120.400 -0.222 0.000 2.127 7 K HA -0.034 3.761 4.320 -0.874 0.000 0.261 7 K C 0.581 177.027 176.600 -0.257 0.000 1.129 7 K CA -0.573 55.464 56.287 -0.416 0.000 0.993 7 K CB -0.566 31.782 32.500 -0.253 0.000 1.410 7 K HN -0.083 8.089 8.250 -0.131 0.000 0.380 8 K N 6.272 126.511 120.400 -0.267 0.000 2.097 8 K HA -0.447 3.824 4.320 -0.082 0.000 0.214 8 K C 0.790 177.328 176.600 -0.102 0.000 1.052 8 K CA 2.905 59.113 56.287 -0.132 0.000 0.932 8 K CB -0.183 32.250 32.500 -0.111 0.000 0.716 8 K HN -0.151 7.868 8.250 -0.386 0.000 0.455 9 S N -1.954 113.670 115.700 -0.126 0.000 2.427 9 S HA -0.236 4.198 4.470 -0.060 0.000 0.231 9 S C 0.082 174.649 174.600 -0.056 0.000 1.045 9 S CA 2.173 60.325 58.200 -0.079 0.000 1.154 9 S CB -0.069 63.082 63.200 -0.083 0.000 1.093 9 S HN 0.239 8.433 8.310 -0.185 0.006 0.422 10 D N -3.014 117.352 120.400 -0.057 0.000 4.219 10 D HA 0.014 4.641 4.640 -0.022 0.000 0.164 10 D C -1.609 174.677 176.300 -0.023 0.000 1.175 10 D CA 0.048 54.030 54.000 -0.030 0.000 1.344 10 D CB -1.711 39.077 40.800 -0.021 0.000 1.172 10 D HN -0.522 7.801 8.370 -0.078 0.000 0.848 11 G N -1.818 106.963 108.800 -0.031 0.000 2.851 11 G HA2 0.296 4.251 3.960 -0.009 0.000 0.208 11 G HA3 0.296 4.238 3.960 -0.031 0.000 0.208 11 G C -2.445 172.454 174.900 -0.001 0.000 1.894 11 G CA -0.391 44.697 45.100 -0.019 0.000 0.732 11 G HN -0.581 7.678 8.290 -0.051 0.000 0.802 12 c N -1.240 117.345 118.600 -0.025 0.000 3.312 12 c HA 0.474 5.063 4.570 0.031 0.000 0.368 12 c C -0.837 173.166 174.090 -0.144 0.000 2.465 12 c CA -2.327 53.978 56.329 -0.040 0.000 1.359 12 c CB 3.575 46.061 42.510 -0.040 0.000 2.896 12 c HN -0.155 8.051 8.230 -0.041 0.000 0.470 13 K N 1.279 121.480 120.400 -0.330 0.000 2.580 13 K HA -0.332 3.686 4.320 -0.503 0.000 0.278 13 K C -1.088 175.462 176.600 -0.083 0.000 0.960 13 K CA 1.052 57.098 56.287 -0.401 0.000 0.988 13 K CB -0.061 32.104 32.500 -0.559 0.000 0.887 13 K HN 0.424 8.451 8.250 -0.372 0.000 0.509 14 Y N 3.286 123.488 120.300 -0.162 0.000 2.393 14 Y HA -0.088 4.436 4.550 -0.043 0.000 0.338 14 Y C -1.155 174.733 175.900 -0.020 0.000 1.029 14 Y CA -1.257 56.811 58.100 -0.054 0.000 1.239 14 Y CB 0.396 38.854 38.460 -0.004 0.000 1.170 14 Y HN 0.024 8.236 8.280 0.036 0.090 0.515 15 D N 6.440 126.978 120.400 0.230 0.000 2.388 15 D HA 0.683 5.610 4.640 0.095 -0.230 0.254 15 D C -0.800 175.500 176.300 0.001 0.000 1.111 15 D CA -1.527 52.527 54.000 0.090 0.000 0.993 15 D CB 2.781 43.626 40.800 0.074 0.000 1.118 15 D HN -0.089 8.524 8.370 0.404 0.000 0.502 16 c N -1.670 117.012 118.600 0.137 0.000 3.680 16 c HA 0.183 4.777 4.570 0.041 0.000 0.341 16 c C -2.238 172.093 174.090 0.402 0.000 3.788 16 c CA -1.520 54.909 56.329 0.167 0.000 1.552 16 c CB 1.764 44.364 42.510 0.150 0.000 4.276 16 c HN -0.001 8.383 8.230 0.256 0.000 0.531 17 F N 0.017 120.128 119.950 0.269 0.000 1.928 17 F HA 0.158 4.945 4.527 0.434 0.000 0.221 17 F C -1.257 174.835 175.800 0.487 0.000 1.265 17 F CA -0.085 58.142 58.000 0.378 0.000 1.270 17 F CB 0.498 39.636 39.000 0.229 0.000 1.955 17 F HN -0.141 8.390 8.300 0.385 0.000 0.147 18 W N 2.882 123.806 121.300 -0.626 0.000 2.264 18 W HA 0.050 4.156 4.660 -0.922 0.000 0.331 18 W C -1.026 175.342 176.519 -0.253 0.000 1.364 18 W CA 0.095 57.057 57.345 -0.638 0.000 1.253 18 W CB 0.786 30.031 29.460 -0.358 0.000 1.215 18 W HN -0.268 8.066 8.180 0.257 0.000 0.561 19 L N 5.969 126.694 121.223 -0.830 0.000 2.436 19 L HA -0.158 3.974 4.340 -0.348 0.000 0.265 19 L C 0.146 176.701 176.870 -0.525 0.000 1.168 19 L CA 0.172 54.650 54.840 -0.603 0.000 0.815 19 L CB 0.111 41.757 42.059 -0.690 0.000 1.109 19 L HN -0.115 7.316 8.230 -1.332 0.000 0.462 20 G N 0.758 109.408 108.800 -0.249 0.000 2.428 20 G HA2 -0.161 3.725 3.960 -0.123 0.000 0.202 20 G HA3 -0.161 3.688 3.960 -0.184 0.000 0.202 20 G C -1.457 173.448 174.900 0.008 0.000 1.247 20 G CA -0.862 44.156 45.100 -0.138 0.000 1.020 20 G HN 0.199 8.390 8.290 -0.166 0.000 0.529 21 K N 1.989 122.414 120.400 0.042 0.000 2.472 21 K HA -0.220 4.163 4.320 0.105 0.000 0.280 21 K C -0.999 175.668 176.600 0.112 0.000 1.028 21 K CA 0.647 56.986 56.287 0.088 0.000 1.045 21 K CB -0.501 32.045 32.500 0.077 0.000 0.902 21 K HN 0.128 8.391 8.250 0.021 0.000 0.478 22 N N 5.288 124.059 118.700 0.119 0.000 2.493 22 N HA 0.021 4.851 4.740 0.151 0.000 0.275 22 N C -0.375 175.219 175.510 0.140 0.000 1.186 22 N CA 0.031 53.161 53.050 0.133 0.000 0.978 22 N CB 1.451 40.007 38.487 0.115 0.000 1.184 22 N HN 0.264 8.714 8.380 0.118 0.000 0.487 23 E N 0.715 121.017 120.200 0.169 0.000 2.033 23 E HA -0.149 4.305 4.350 0.174 0.000 0.194 23 E C 1.407 178.170 176.600 0.272 0.000 0.960 23 E CA 2.815 59.342 56.400 0.211 0.000 0.842 23 E CB 0.446 30.279 29.700 0.221 0.000 0.816 23 E HN 0.311 8.774 8.360 0.171 0.000 0.468 24 H N -0.704 118.401 119.070 0.058 0.000 2.512 24 H HA 0.044 4.631 4.556 0.052 0.000 0.279 24 H C 2.503 177.860 175.328 0.047 0.000 0.999 24 H CA 1.413 57.493 56.048 0.053 0.000 1.283 24 H CB -0.438 29.359 29.762 0.058 0.000 1.421 24 H HN 0.093 8.574 8.280 0.336 0.000 0.554 25 c N -0.070 118.619 118.600 0.149 0.000 2.468 25 c HA -0.166 4.450 4.570 0.076 0.000 0.277 25 c C 0.828 174.964 174.090 0.077 0.000 1.400 25 c CA 1.547 57.921 56.329 0.075 0.000 1.770 25 c CB -1.183 41.338 42.510 0.018 0.000 1.905 25 c HN 0.081 8.377 8.230 0.159 0.030 0.519 26 N N -1.626 117.124 118.700 0.082 0.000 2.207 26 N HA -0.216 4.561 4.740 0.062 0.000 0.182 26 N C 1.323 176.853 175.510 0.034 0.000 1.020 26 N CA 3.006 56.093 53.050 0.061 0.000 0.858 26 N CB -0.431 38.095 38.487 0.065 0.000 0.991 26 N HN 0.008 8.313 8.380 0.104 0.137 0.427 27 T N 1.761 116.326 114.554 0.018 0.000 2.985 27 T HA -0.184 4.159 4.350 -0.012 0.000 0.266 27 T C 1.456 176.157 174.700 0.001 0.000 1.076 27 T CA 3.928 66.018 62.100 -0.015 0.000 1.135 27 T CB -0.328 68.494 68.868 -0.077 0.000 0.890 27 T HN -0.646 7.611 8.240 0.027 0.000 0.480 28 E N -0.580 119.637 120.200 0.028 0.000 2.347 28 E HA -0.177 4.197 4.350 0.040 0.000 0.196 28 E C 0.708 177.341 176.600 0.055 0.000 1.008 28 E CA 2.306 58.738 56.400 0.054 0.000 0.852 28 E CB 0.191 29.954 29.700 0.105 0.000 0.783 28 E HN -0.423 7.851 8.360 0.040 0.110 0.505 29 c N -1.823 116.806 118.600 0.049 0.000 2.513 29 c HA -0.020 4.581 4.570 0.052 0.000 0.292 29 c C 0.777 174.886 174.090 0.031 0.000 1.359 29 c CA 1.246 57.603 56.329 0.047 0.000 1.778 29 c CB 0.492 43.034 42.510 0.053 0.000 2.180 29 c HN -0.720 7.385 8.230 0.046 0.152 0.509 30 K N 0.647 121.058 120.400 0.018 0.000 2.525 30 K HA -0.029 4.470 4.320 0.004 -0.177 0.192 30 K C -0.334 176.268 176.600 0.003 0.000 1.029 30 K CA 0.432 56.721 56.287 0.003 0.000 1.029 30 K CB 0.003 32.495 32.500 -0.013 0.000 0.814 30 K HN -0.461 7.800 8.250 0.019 0.000 0.503 31 A N -0.024 122.801 122.820 0.009 0.000 2.547 31 A HA -0.107 4.212 4.320 -0.001 0.000 0.233 31 A C 0.452 178.041 177.584 0.008 0.000 1.067 31 A CA 0.857 52.898 52.037 0.006 0.000 0.763 31 A CB 0.648 19.655 19.000 0.013 0.000 1.007 31 A HN -0.610 7.459 8.150 0.016 0.091 0.506 32 K N -0.486 119.917 120.400 0.005 0.000 2.504 32 K HA -0.197 4.126 4.320 0.006 0.000 0.195 32 K C -0.425 176.180 176.600 0.009 0.000 1.036 32 K CA 1.690 57.980 56.287 0.006 0.000 0.984 32 K CB -0.539 31.963 32.500 0.003 0.000 0.788 32 K HN 0.442 8.693 8.250 0.002 0.000 0.488 33 N N -4.814 113.893 118.700 0.011 0.000 2.314 33 N HA -0.023 4.724 4.740 0.012 0.000 0.200 33 N C -0.385 175.135 175.510 0.017 0.000 1.135 33 N CA -0.085 52.972 53.050 0.013 0.000 0.835 33 N CB -1.333 37.163 38.487 0.014 0.000 0.989 33 N HN -0.271 8.048 8.380 0.011 0.068 0.478 34 Q N -2.079 117.732 119.800 0.019 0.000 2.577 34 Q HA 0.136 4.489 4.340 0.023 0.000 0.242 34 Q C -0.166 175.848 176.000 0.024 0.000 0.818 34 Q CA 0.415 56.232 55.803 0.023 0.000 0.962 34 Q CB 3.285 32.041 28.738 0.029 0.000 1.272 34 Q HN -0.614 7.562 8.270 0.017 0.104 0.593 35 G N 0.333 109.146 108.800 0.022 0.000 2.303 35 G HA2 -0.333 3.638 3.960 0.019 0.000 0.260 35 G HA3 -0.333 3.641 3.960 0.023 0.000 0.260 35 G C -0.921 173.999 174.900 0.034 0.000 1.106 35 G CA 0.261 45.374 45.100 0.023 0.000 0.900 35 G HN -0.510 7.791 8.290 0.019 0.000 0.495 36 G N -1.706 107.115 108.800 0.035 0.000 2.542 36 G HA2 0.503 4.505 3.960 0.071 0.000 0.311 36 G HA3 0.503 4.501 3.960 0.063 0.000 0.311 36 G C -1.259 173.665 174.900 0.040 0.000 1.298 36 G CA -0.972 44.161 45.100 0.056 0.000 0.973 36 G HN -0.615 7.691 8.290 0.027 0.000 0.487 37 S N 1.632 117.371 115.700 0.066 0.000 2.651 37 S HA 0.345 4.760 4.470 -0.091 0.000 0.246 37 S C -0.803 173.668 174.600 -0.214 0.000 1.039 37 S CA -0.172 57.997 58.200 -0.052 0.000 1.013 37 S CB 0.504 63.690 63.200 -0.024 0.000 0.861 37 S HN 0.474 8.863 8.310 0.133 0.000 0.485 38 Y N -0.852 119.465 120.300 0.028 0.000 2.641 38 Y HA -0.023 4.559 4.550 0.052 0.000 0.333 38 Y C -1.948 173.958 175.900 0.010 0.000 1.174 38 Y CA 0.393 58.514 58.100 0.036 0.000 1.057 38 Y CB 3.711 42.194 38.460 0.037 0.000 1.322 38 Y HN -0.700 7.580 8.280 0.121 0.073 0.457 39 G N -0.036 108.883 108.800 0.197 0.000 2.169 39 G HA2 0.113 4.077 3.960 -0.162 0.000 0.286 39 G HA3 0.113 4.096 3.960 0.039 0.000 0.286 39 G C -2.912 172.014 174.900 0.042 0.000 1.742 39 G CA 0.622 45.721 45.100 -0.001 0.000 0.904 39 G HN -0.028 8.473 8.290 0.351 0.000 0.735 40 Y N -0.695 119.710 120.300 0.175 0.000 3.071 40 Y HA 0.582 5.191 4.550 0.098 0.000 0.301 40 Y C -2.593 173.409 175.900 0.170 0.000 1.657 40 Y CA -3.060 55.114 58.100 0.123 0.000 1.078 40 Y CB 1.185 39.685 38.460 0.067 0.000 1.465 40 Y HN -0.465 7.315 8.280 -0.833 0.000 0.496 41 c N -0.269 118.639 118.600 0.514 0.000 2.322 41 c HA 0.637 5.708 4.570 0.411 -0.254 0.324 41 c C -0.478 173.857 174.090 0.407 0.000 1.249 41 c CA -1.502 55.055 56.329 0.380 0.000 1.453 41 c CB 0.400 43.009 42.510 0.164 0.000 2.145 41 c HN 0.489 8.989 8.230 0.451 0.000 0.466 42 Y N 9.059 129.595 120.300 0.394 0.000 2.632 42 Y HA -0.018 4.602 4.550 0.117 0.000 0.336 42 Y C -0.649 175.289 175.900 0.064 0.000 1.237 42 Y CA -0.783 57.468 58.100 0.251 0.000 1.595 42 Y CB -1.041 37.690 38.460 0.452 0.000 1.508 42 Y HN 0.275 8.992 8.280 0.728 0.000 0.480 43 A N 8.831 131.357 122.820 -0.490 0.000 1.485 43 A HA -0.335 3.456 4.320 -0.881 0.000 0.220 43 A C -1.899 175.071 177.584 -1.023 0.000 0.519 43 A CA 2.296 53.852 52.037 -0.802 0.000 1.115 43 A CB -1.260 17.284 19.000 -0.760 0.000 1.457 43 A HN 0.048 7.958 8.150 -0.353 0.029 0.718 44 F N -4.380 115.538 119.950 -0.053 0.000 2.965 44 F HA 0.107 4.645 4.527 0.019 0.000 0.321 44 F C -1.805 174.017 175.800 0.037 0.000 1.274 44 F CA -1.024 56.979 58.000 0.006 0.000 0.929 44 F CB 2.301 41.299 39.000 -0.004 0.000 1.528 44 F HN -0.368 7.793 8.300 -0.081 0.090 0.494 45 A N -0.498 122.471 122.820 0.248 0.000 2.291 45 A HA 0.323 4.826 4.320 0.074 -0.138 0.311 45 A C -1.401 176.421 177.584 0.397 0.000 1.224 45 A CA -2.150 50.012 52.037 0.208 0.000 0.821 45 A CB 1.196 20.212 19.000 0.026 0.000 1.172 45 A HN -0.727 7.468 8.150 0.252 0.105 0.494 46 c N 6.117 124.870 118.600 0.254 0.000 2.551 46 c HA 0.087 4.929 4.570 0.224 -0.138 0.378 46 c C -0.524 173.763 174.090 0.329 0.000 1.101 46 c CA 1.062 57.529 56.329 0.230 0.000 1.360 46 c CB -2.237 40.313 42.510 0.066 0.000 1.895 46 c HN 0.285 8.602 8.230 0.145 0.000 0.540 47 W N 4.502 125.868 121.300 0.109 0.000 2.218 47 W HA -0.039 4.537 4.660 -0.139 0.000 0.326 47 W C -1.837 174.506 176.519 -0.293 0.000 1.276 47 W CA -0.447 56.774 57.345 -0.206 0.000 1.210 47 W CB 1.692 30.839 29.460 -0.521 0.000 1.143 47 W HN -0.095 8.345 8.180 0.433 0.000 0.563 48 c N 7.585 126.203 118.600 0.030 0.000 2.547 48 c HA 0.187 4.802 4.570 0.076 0.000 0.313 48 c C -2.215 171.973 174.090 0.163 0.000 1.191 48 c CA -0.867 55.513 56.329 0.086 0.000 1.474 48 c CB 3.198 45.724 42.510 0.026 0.000 2.081 48 c HN 0.203 8.179 8.230 -0.423 0.000 0.476 49 E N 3.730 124.025 120.200 0.159 0.000 2.176 49 E HA 0.555 5.190 4.350 0.175 -0.180 0.267 49 E C -0.203 176.468 176.600 0.118 0.000 0.893 49 E CA -1.746 54.748 56.400 0.155 0.000 0.761 49 E CB 2.838 32.611 29.700 0.122 0.000 1.133 49 E HN -0.266 8.173 8.360 0.132 0.000 0.409 50 G N 5.134 113.987 108.800 0.088 0.000 2.367 50 G HA2 -0.251 3.749 3.960 0.067 0.000 0.181 50 G HA3 -0.251 3.756 3.960 0.079 0.000 0.181 50 G C -1.163 173.766 174.900 0.048 0.000 1.000 50 G CA -0.256 44.886 45.100 0.071 0.000 0.693 50 G HN 0.379 8.718 8.290 0.082 0.000 0.480 51 L N 2.969 124.217 121.223 0.040 0.000 2.660 51 L HA 0.039 4.396 4.340 0.027 0.000 0.272 51 L C -0.885 175.997 176.870 0.022 0.000 1.194 51 L CA -1.928 52.928 54.840 0.025 0.000 0.945 51 L CB -1.920 40.146 42.059 0.012 0.000 1.212 51 L HN -0.084 8.174 8.230 0.046 0.000 0.490 52 P HA -0.006 4.425 4.420 0.018 0.000 0.278 52 P C 0.608 177.915 177.300 0.012 0.000 1.270 52 P CA -0.493 62.617 63.100 0.017 0.000 0.800 52 P CB 0.751 32.460 31.700 0.015 0.000 1.142 53 E N -2.066 118.139 120.200 0.009 0.000 2.371 53 E HA -0.105 4.248 4.350 0.005 0.000 0.194 53 E C 0.669 177.271 176.600 0.004 0.000 1.012 53 E CA 1.500 57.903 56.400 0.006 0.000 0.860 53 E CB -0.313 29.390 29.700 0.005 0.000 0.811 53 E HN 0.297 8.663 8.360 0.010 0.000 0.502 54 S N -2.543 113.160 115.700 0.006 0.000 2.605 54 S HA 0.059 4.531 4.470 0.002 0.000 0.217 54 S C -0.581 174.023 174.600 0.006 0.000 0.958 54 S CA -0.256 57.947 58.200 0.005 0.000 0.919 54 S CB -0.070 63.133 63.200 0.005 0.000 0.780 54 S HN -0.402 7.867 8.310 0.007 0.045 0.507 55 T N 4.955 119.513 114.554 0.007 0.000 2.832 55 T HA 0.394 4.750 4.350 0.011 0.000 0.313 55 T C -2.129 172.577 174.700 0.009 0.000 1.035 55 T CA -2.506 59.600 62.100 0.010 0.000 0.950 55 T CB 0.179 69.055 68.868 0.014 0.000 0.984 55 T HN -0.727 7.438 8.240 0.007 0.080 0.486 56 P HA -0.038 4.383 4.420 0.002 0.000 0.268 56 P C -0.855 176.456 177.300 0.018 0.000 1.204 56 P CA 0.138 63.243 63.100 0.007 0.000 0.768 56 P CB 0.314 32.017 31.700 0.005 0.000 0.842 57 T N 1.415 115.982 114.554 0.023 0.000 2.733 57 T HA 0.191 4.582 4.350 0.069 0.000 0.312 57 T C -0.871 173.882 174.700 0.089 0.000 1.590 57 T CA -0.857 61.277 62.100 0.057 0.000 1.005 57 T CB 2.587 71.479 68.868 0.040 0.000 1.528 57 T HN -0.044 8.202 8.240 0.010 0.000 0.496 58 Y N 4.572 124.862 120.300 -0.018 0.000 3.032 58 Y HA -0.195 4.346 4.550 -0.015 0.000 0.344 58 Y C -0.771 175.117 175.900 -0.020 0.000 1.273 58 Y CA 0.875 58.966 58.100 -0.015 0.000 1.588 58 Y CB -0.159 38.300 38.460 -0.002 0.000 1.209 58 Y HN 0.277 8.708 8.280 0.252 0.000 0.597 59 P HA 0.025 3.388 4.420 -1.761 0.000 0.306 59 P C -1.858 175.289 177.300 -0.254 0.000 1.301 59 P CA -0.408 62.246 63.100 -0.743 0.000 0.744 59 P CB 1.204 32.563 31.700 -0.569 0.000 1.400 60 L N -3.402 117.703 121.223 -0.197 0.000 2.354 60 L HA 0.472 4.792 4.340 -0.034 0.000 0.269 60 L C -1.510 175.321 176.870 -0.065 0.000 1.005 60 L CA -2.997 51.805 54.840 -0.063 0.000 0.819 60 L CB 2.092 44.148 42.059 -0.004 0.000 1.311 60 L HN -0.063 8.003 8.230 -0.273 0.000 0.423 61 P HA 0.005 4.400 4.420 -0.042 0.000 0.234 61 P C -1.407 175.875 177.300 -0.029 0.000 1.167 61 P CA 1.694 64.773 63.100 -0.035 0.000 0.763 61 P CB 0.503 32.189 31.700 -0.023 0.000 0.835 62 N N -3.267 115.418 118.700 -0.025 0.000 3.419 62 N HA 0.006 4.734 4.740 -0.019 0.000 0.224 62 N C -0.181 175.319 175.510 -0.018 0.000 1.114 62 N CA 0.360 53.399 53.050 -0.018 0.000 1.144 62 N CB 0.283 38.763 38.487 -0.011 0.000 1.459 62 N HN -0.463 7.823 8.380 -0.025 0.079 0.632 63 K N 1.503 121.898 120.400 -0.008 0.000 2.485 63 K HA -0.030 4.292 4.320 0.002 0.000 0.277 63 K C -0.674 175.919 176.600 -0.011 0.000 0.990 63 K CA 0.468 56.757 56.287 0.003 0.000 0.994 63 K CB 0.425 32.941 32.500 0.026 0.000 0.906 63 K HN 0.049 8.297 8.250 -0.004 0.000 0.488 64 S N 1.371 117.068 115.700 -0.006 0.000 2.526 64 S HA 0.099 4.527 4.470 -0.071 0.000 0.245 64 S C 0.325 174.933 174.600 0.013 0.000 1.103 64 S CA -0.920 57.264 58.200 -0.027 0.000 1.095 64 S CB -0.441 62.744 63.200 -0.025 0.000 0.826 64 S HN 0.052 8.365 8.310 0.005 0.000 0.468 65 c N 0.000 118.644 118.600 0.074 0.000 0.000 65 c HA 0.000 4.625 4.570 0.092 0.000 0.000 65 c CA 0.000 56.416 56.329 0.144 0.000 0.000 65 c CB 0.000 42.651 42.510 0.235 0.000 0.000 65 c HN 0.000 8.206 8.230 0.078 0.071 0.000