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 2orc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQRITLKDY AMRFGQTKTA KDLGVYQSAI NKAIHAGRKI FLTINADGSV DATA SEQUENCE YAEEVKPFPS NKKTTA 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 M HA 0.000 4.472 4.480 -0.013 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 E N -1.547 118.648 120.200 -0.008 0.000 3.611 2 E HA -0.405 3.940 4.350 -0.008 0.000 0.238 2 E C -0.272 176.327 176.600 -0.003 0.000 1.468 2 E CA 1.533 57.928 56.400 -0.008 0.000 2.235 2 E CB -0.478 29.213 29.700 -0.014 0.000 2.090 2 E HN 0.358 8.713 8.360 -0.009 0.000 0.483 3 Q N 1.020 120.815 119.800 -0.008 0.000 3.041 3 Q HA 0.129 4.473 4.340 0.006 0.000 0.372 3 Q C -1.072 174.905 176.000 -0.040 0.000 1.241 3 Q CA -1.066 54.730 55.803 -0.013 0.000 1.010 3 Q CB -0.719 28.010 28.738 -0.014 0.000 1.467 3 Q HN 0.129 8.392 8.270 -0.012 0.000 0.462 4 R N 2.266 122.760 120.500 -0.011 0.000 3.688 4 R HA -0.126 4.406 4.340 0.014 -0.184 0.194 4 R C -0.854 175.464 176.300 0.031 0.000 1.677 4 R CA 0.043 56.151 56.100 0.012 0.000 1.351 4 R CB -1.582 28.729 30.300 0.018 0.000 1.338 4 R HN -0.582 7.618 8.270 -0.003 0.068 0.731 5 I N 3.824 124.373 120.570 -0.035 0.000 2.764 5 I HA 0.060 4.294 4.170 0.106 0.000 0.294 5 I C 0.436 176.639 176.117 0.143 0.000 1.045 5 I CA -1.022 60.301 61.300 0.038 0.000 1.340 5 I CB 0.924 38.883 38.000 -0.068 0.000 1.436 5 I HN 0.021 8.097 8.210 -0.151 0.043 0.567 6 T N 0.528 115.244 114.554 0.269 0.000 2.681 6 T HA -0.153 4.570 4.350 0.354 -0.161 0.333 6 T C 0.660 175.455 174.700 0.159 0.000 1.049 6 T CA 0.626 62.881 62.100 0.258 0.000 1.002 6 T CB 0.660 69.671 68.868 0.238 0.000 1.161 6 T HN -0.059 8.338 8.240 0.262 0.000 0.519 7 L N -1.601 119.649 121.223 0.046 0.000 2.253 7 L HA 0.115 4.582 4.340 0.213 0.000 0.205 7 L C 1.246 178.207 176.870 0.153 0.000 1.078 7 L CA 2.290 57.204 54.840 0.123 0.000 0.805 7 L CB 0.644 42.723 42.059 0.033 0.000 0.963 7 L HN 0.021 8.190 8.230 -0.102 0.000 0.459 8 K N -0.531 119.927 120.400 0.098 0.000 2.017 8 K HA -0.284 4.095 4.320 0.098 0.000 0.207 8 K C 1.825 178.509 176.600 0.141 0.000 1.035 8 K CA 2.426 58.774 56.287 0.102 0.000 0.947 8 K CB -1.251 31.288 32.500 0.064 0.000 0.749 8 K HN -0.406 7.870 8.250 0.043 0.000 0.443 9 D N -0.216 120.276 120.400 0.152 0.000 2.160 9 D HA -0.343 4.373 4.640 0.127 0.000 0.189 9 D C 1.947 178.390 176.300 0.238 0.000 1.003 9 D CA 4.055 58.157 54.000 0.169 0.000 0.846 9 D CB -0.187 40.720 40.800 0.179 0.000 0.949 9 D HN -0.277 8.175 8.370 0.137 0.000 0.446 10 Y N -0.444 119.938 120.300 0.138 0.000 2.030 10 Y HA -0.544 4.149 4.550 0.238 0.000 0.272 10 Y C 1.449 177.484 175.900 0.224 0.000 1.185 10 Y CA 2.980 61.198 58.100 0.197 0.000 1.120 10 Y CB -0.537 38.018 38.460 0.158 0.000 0.955 10 Y HN -0.526 7.979 8.280 0.376 0.000 0.495 11 A N -3.131 119.740 122.820 0.084 0.000 1.948 11 A HA -0.342 3.890 4.320 -0.147 0.000 0.220 11 A C 1.302 178.894 177.584 0.014 0.000 1.177 11 A CA 2.501 54.523 52.037 -0.026 0.000 0.636 11 A CB -0.933 18.090 19.000 0.038 0.000 0.815 11 A HN -0.327 7.953 8.150 0.217 0.000 0.449 12 M N -3.376 116.255 119.600 0.052 0.000 2.175 12 M HA -0.301 4.192 4.480 0.022 0.000 0.264 12 M C 1.846 178.144 176.300 -0.004 0.000 1.063 12 M CA 2.641 57.960 55.300 0.032 0.000 1.119 12 M CB 0.017 32.649 32.600 0.053 0.000 1.377 12 M HN -0.533 7.691 8.290 0.090 0.120 0.415 13 R N -3.144 117.355 120.500 -0.001 0.000 2.193 13 R HA -0.107 4.157 4.340 -0.127 0.000 0.213 13 R C 0.851 176.948 176.300 -0.338 0.000 1.055 13 R CA 2.008 58.028 56.100 -0.133 0.000 0.995 13 R CB 0.570 30.833 30.300 -0.062 0.000 0.893 13 R HN -0.314 7.882 8.270 0.066 0.113 0.459 14 F N -2.940 116.913 119.950 -0.162 0.000 2.480 14 F HA 0.069 4.523 4.527 -0.121 0.000 0.258 14 F C -0.240 175.477 175.800 -0.139 0.000 0.941 14 F CA 1.352 59.241 58.000 -0.185 0.000 1.085 14 F CB 2.080 40.853 39.000 -0.379 0.000 1.222 14 F HN -0.364 7.824 8.300 0.028 0.129 0.724 15 G N -4.924 103.919 108.800 0.072 0.000 2.377 15 G HA2 -0.070 3.897 3.960 0.007 0.000 0.297 15 G HA3 -0.070 3.904 3.960 0.024 0.000 0.297 15 G C -2.001 172.892 174.900 -0.012 0.000 1.547 15 G CA 0.156 45.266 45.100 0.016 0.000 0.833 15 G HN -0.966 7.351 8.290 0.045 0.000 0.583 16 Q N 0.159 119.954 119.800 -0.009 0.000 2.172 16 Q HA -0.193 4.145 4.340 -0.003 0.000 0.200 16 Q C 1.405 177.398 176.000 -0.012 0.000 0.964 16 Q CA 2.793 58.591 55.803 -0.008 0.000 0.855 16 Q CB 0.217 28.950 28.738 -0.009 0.000 0.918 16 Q HN 0.499 8.765 8.270 -0.006 0.000 0.444 17 T N -0.775 113.771 114.554 -0.014 0.000 3.023 17 T HA -0.142 4.200 4.350 -0.012 0.000 0.266 17 T C 1.672 176.353 174.700 -0.031 0.000 1.093 17 T CA 3.353 65.444 62.100 -0.016 0.000 1.129 17 T CB -1.098 67.763 68.868 -0.011 0.000 0.899 17 T HN 0.237 8.452 8.240 -0.010 0.018 0.491 18 K N 2.334 122.710 120.400 -0.041 0.000 2.021 18 K HA -0.092 4.189 4.320 -0.066 0.000 0.205 18 K C 1.731 178.263 176.600 -0.113 0.000 1.047 18 K CA 3.232 59.473 56.287 -0.077 0.000 0.943 18 K CB -0.468 31.988 32.500 -0.074 0.000 0.725 18 K HN -0.297 7.807 8.250 -0.030 0.128 0.439 19 T N 0.632 115.111 114.554 -0.126 0.000 2.849 19 T HA -0.301 4.104 4.350 -0.096 -0.112 0.270 19 T C 1.296 175.979 174.700 -0.029 0.000 1.066 19 T CA 4.645 66.694 62.100 -0.085 0.000 1.130 19 T CB -0.275 68.557 68.868 -0.060 0.000 0.864 19 T HN -0.397 7.773 8.240 -0.116 0.000 0.481 20 A N 1.165 123.967 122.820 -0.030 0.000 1.854 20 A HA -0.239 4.077 4.320 -0.007 0.000 0.214 20 A C 1.425 178.974 177.584 -0.058 0.000 1.192 20 A CA 3.110 55.133 52.037 -0.024 0.000 0.611 20 A CB -0.665 18.329 19.000 -0.010 0.000 0.832 20 A HN -0.572 7.435 8.150 -0.035 0.123 0.442 21 K N -3.885 116.478 120.400 -0.061 0.000 2.515 21 K HA -0.183 4.086 4.320 -0.085 0.000 0.196 21 K C 1.345 177.898 176.600 -0.077 0.000 1.038 21 K CA 1.537 57.781 56.287 -0.073 0.000 0.967 21 K CB -0.806 31.658 32.500 -0.060 0.000 0.780 21 K HN -0.494 7.724 8.250 -0.052 0.000 0.483 22 D N -1.180 119.176 120.400 -0.073 0.000 2.137 22 D HA -0.084 4.516 4.640 -0.066 0.000 0.202 22 D C 1.540 177.792 176.300 -0.079 0.000 0.970 22 D CA 2.544 56.505 54.000 -0.065 0.000 0.837 22 D CB 0.448 41.224 40.800 -0.040 0.000 0.981 22 D HN -0.402 7.739 8.370 -0.068 0.188 0.475 23 L N -2.963 118.197 121.223 -0.104 0.000 2.240 23 L HA 0.011 4.245 4.340 -0.177 0.000 0.211 23 L C 1.329 178.094 176.870 -0.175 0.000 1.106 23 L CA 0.971 55.704 54.840 -0.177 0.000 0.793 23 L CB 0.819 42.721 42.059 -0.261 0.000 0.927 23 L HN -0.718 7.460 8.230 -0.087 0.000 0.446 24 G N -1.729 106.981 108.800 -0.150 0.000 2.270 24 G HA2 -0.326 3.543 3.960 -0.152 0.000 0.224 24 G HA3 -0.326 3.546 3.960 -0.148 0.000 0.224 24 G C -0.849 173.926 174.900 -0.208 0.000 1.079 24 G CA 0.208 45.211 45.100 -0.161 0.000 0.807 24 G HN -0.345 7.867 8.290 -0.130 0.000 0.492 25 V N -2.331 117.463 119.914 -0.200 0.000 3.164 25 V HA 0.364 4.295 4.120 -0.315 0.000 0.313 25 V C -1.539 174.404 176.094 -0.252 0.000 1.188 25 V CA -2.298 59.874 62.300 -0.214 0.000 1.058 25 V CB 1.874 33.677 31.823 -0.034 0.000 1.110 25 V HN -0.834 7.262 8.190 -0.157 0.000 0.453 26 Y N -1.020 119.289 120.300 0.016 0.000 2.326 26 Y HA -0.026 4.527 4.550 0.005 0.000 0.333 26 Y C 1.695 177.606 175.900 0.018 0.000 1.240 26 Y CA 0.020 58.128 58.100 0.014 0.000 1.365 26 Y CB 0.687 39.157 38.460 0.017 0.000 1.289 26 Y HN -0.179 8.214 8.280 0.188 0.000 0.548 27 Q N 0.073 119.967 119.800 0.156 0.000 2.224 27 Q HA -0.308 4.071 4.340 0.065 0.000 0.203 27 Q C 1.858 177.912 176.000 0.091 0.000 0.970 27 Q CA 3.150 59.005 55.803 0.088 0.000 0.865 27 Q CB -0.105 28.667 28.738 0.057 0.000 0.922 27 Q HN 0.698 9.071 8.270 0.171 0.000 0.445 28 S N 0.037 115.804 115.700 0.113 0.000 2.345 28 S HA -0.181 4.315 4.470 0.044 0.000 0.219 28 S C 1.659 176.309 174.600 0.083 0.000 1.031 28 S CA 2.652 60.894 58.200 0.070 0.000 0.984 28 S CB -0.652 62.573 63.200 0.042 0.000 0.874 28 S HN 0.017 8.395 8.310 0.158 0.027 0.451 29 A N 1.137 124.033 122.820 0.127 0.000 2.131 29 A HA -0.160 4.212 4.320 0.088 0.000 0.220 29 A C 2.341 180.006 177.584 0.136 0.000 1.158 29 A CA 2.521 54.638 52.037 0.133 0.000 0.665 29 A CB -1.000 18.127 19.000 0.212 0.000 0.795 29 A HN 0.270 8.525 8.150 0.175 0.000 0.460 30 I N -0.713 119.935 120.570 0.130 0.000 2.188 30 I HA -0.393 3.875 4.170 0.163 0.000 0.237 30 I C 1.386 177.556 176.117 0.088 0.000 1.073 30 I CA 1.839 63.212 61.300 0.121 0.000 1.359 30 I CB -0.636 37.421 38.000 0.095 0.000 1.083 30 I HN -0.553 7.556 8.210 0.127 0.178 0.412 31 N N -1.956 116.781 118.700 0.062 0.000 2.503 31 N HA -0.376 4.394 4.740 0.050 0.000 0.189 31 N C 2.080 177.648 175.510 0.096 0.000 1.048 31 N CA 3.300 56.380 53.050 0.049 0.000 0.905 31 N CB 0.012 38.491 38.487 -0.013 0.000 0.951 31 N HN -0.403 8.010 8.380 0.055 0.000 0.446 32 K N -0.384 120.060 120.400 0.073 0.000 2.202 32 K HA -0.084 4.284 4.320 0.079 0.000 0.201 32 K C 1.020 177.636 176.600 0.027 0.000 1.051 32 K CA 2.530 58.852 56.287 0.058 0.000 0.977 32 K CB 0.146 32.668 32.500 0.036 0.000 0.792 32 K HN -0.455 7.663 8.250 0.069 0.174 0.469 33 A N -1.382 121.447 122.820 0.015 0.000 2.206 33 A HA -0.067 4.192 4.320 -0.101 0.000 0.211 33 A C 1.189 178.758 177.584 -0.024 0.000 1.158 33 A CA 2.357 54.361 52.037 -0.054 0.000 0.761 33 A CB -0.321 18.631 19.000 -0.080 0.000 0.801 33 A HN -0.390 7.708 8.150 0.046 0.080 0.473 34 I N -4.344 116.251 120.570 0.040 0.000 3.673 34 I HA -0.039 4.145 4.170 0.022 0.000 0.281 34 I C 0.560 176.738 176.117 0.101 0.000 1.182 34 I CA 1.548 62.883 61.300 0.059 0.000 1.391 34 I CB 0.959 39.011 38.000 0.086 0.000 1.383 34 I HN -0.355 7.803 8.210 0.066 0.091 0.456 35 H N -0.155 118.914 119.070 -0.001 0.000 2.546 35 H HA -0.123 4.434 4.556 0.002 0.000 0.277 35 H C -0.042 175.280 175.328 -0.010 0.000 1.004 35 H CA 1.623 57.671 56.048 -0.001 0.000 1.231 35 H CB 1.166 30.930 29.762 0.003 0.000 1.382 35 H HN -0.261 8.012 8.280 0.206 0.131 0.580 36 A N -0.671 122.154 122.820 0.008 0.000 1.909 36 A HA -0.025 4.257 4.320 -0.064 0.000 0.215 36 A C -0.258 177.282 177.584 -0.073 0.000 1.392 36 A CA 1.281 53.289 52.037 -0.048 0.000 0.599 36 A CB 0.906 19.888 19.000 -0.030 0.000 1.029 36 A HN -0.468 7.652 8.150 0.048 0.059 0.480 37 G N -2.309 106.455 108.800 -0.060 0.000 4.504 37 G HA2 0.025 3.952 3.960 -0.054 0.000 0.229 37 G HA3 0.025 3.951 3.960 -0.056 0.000 0.229 37 G C -1.071 173.792 174.900 -0.062 0.000 3.132 37 G CA -0.267 44.798 45.100 -0.058 0.000 0.731 37 G HN 0.211 8.467 8.290 -0.058 0.000 0.253 38 R N 0.109 120.560 120.500 -0.082 0.000 2.524 38 R HA 0.217 4.497 4.340 -0.100 0.000 0.236 38 R C -1.115 175.106 176.300 -0.131 0.000 1.240 38 R CA -0.927 55.105 56.100 -0.115 0.000 1.111 38 R CB 0.873 31.076 30.300 -0.162 0.000 1.436 38 R HN 0.062 8.286 8.270 -0.077 0.000 0.573 39 K N -0.698 119.587 120.400 -0.192 0.000 2.803 39 K HA 0.283 4.422 4.320 -0.301 0.000 0.229 39 K C -2.182 174.025 176.600 -0.656 0.000 1.084 39 K CA -0.282 55.828 56.287 -0.295 0.000 1.063 39 K CB 0.007 32.476 32.500 -0.051 0.000 1.254 39 K HN 0.285 8.419 8.250 -0.194 0.000 0.551 40 I N 0.240 120.266 120.570 -0.907 0.000 3.133 40 I HA 0.244 4.007 4.170 -0.679 0.000 0.311 40 I C -1.539 173.693 176.117 -1.475 0.000 1.072 40 I CA -1.588 59.167 61.300 -0.908 0.000 1.015 40 I CB 4.545 42.356 38.000 -0.315 0.000 1.233 40 I HN -0.076 7.725 8.210 -0.681 0.000 0.473 41 F N -0.791 119.190 119.950 0.052 0.000 2.787 41 F HA 0.261 4.936 4.527 0.033 -0.128 0.340 41 F C -0.841 174.963 175.800 0.006 0.000 1.232 41 F CA -0.786 57.232 58.000 0.029 0.000 1.051 41 F CB 2.244 41.257 39.000 0.021 0.000 1.330 41 F HN -0.320 7.812 8.300 -0.099 0.108 0.522 42 L N 4.041 125.316 121.223 0.086 0.000 2.290 42 L HA 0.177 4.712 4.340 0.033 -0.175 0.284 42 L C -0.341 176.521 176.870 -0.015 0.000 1.078 42 L CA 0.181 55.024 54.840 0.004 0.000 0.815 42 L CB 0.868 42.875 42.059 -0.086 0.000 1.162 42 L HN 0.324 8.587 8.230 0.055 0.000 0.435 43 T N 6.872 121.476 114.554 0.084 0.000 2.747 43 T HA 0.048 4.550 4.350 0.020 -0.140 0.301 43 T C -0.608 174.111 174.700 0.032 0.000 0.952 43 T CA 0.485 62.629 62.100 0.074 0.000 0.983 43 T CB -0.191 68.785 68.868 0.181 0.000 0.930 43 T HN -0.038 8.191 8.240 0.153 0.102 0.494 44 I N 6.837 127.374 120.570 -0.055 0.000 2.365 44 I HA -0.003 4.244 4.170 -0.029 -0.095 0.291 44 I C 0.223 176.322 176.117 -0.030 0.000 1.004 44 I CA -0.512 60.756 61.300 -0.054 0.000 1.311 44 I CB 1.060 38.993 38.000 -0.111 0.000 1.401 44 I HN -0.129 7.916 8.210 -0.095 0.108 0.491 45 N N 6.085 124.768 118.700 -0.028 0.000 2.417 45 N HA -0.293 4.421 4.740 -0.044 0.000 0.187 45 N C 0.219 175.720 175.510 -0.014 0.000 1.027 45 N CA 2.393 55.424 53.050 -0.032 0.000 0.891 45 N CB 0.078 38.545 38.487 -0.034 0.000 0.956 45 N HN 0.684 9.050 8.380 -0.024 0.000 0.442 46 A N -4.822 117.996 122.820 -0.002 0.000 3.708 46 A HA -0.304 4.040 4.320 0.040 0.000 0.244 46 A C -0.544 177.054 177.584 0.024 0.000 0.973 46 A CA 1.850 53.900 52.037 0.022 0.000 1.599 46 A CB -1.817 17.195 19.000 0.019 0.000 0.936 46 A HN 0.160 8.238 8.150 -0.008 0.067 0.804 47 D N -0.178 120.227 120.400 0.008 0.000 2.349 47 D HA 0.040 4.689 4.640 0.015 0.000 0.224 47 D C 1.032 177.335 176.300 0.006 0.000 1.029 47 D CA 1.137 55.141 54.000 0.008 0.000 0.879 47 D CB -0.410 40.388 40.800 -0.003 0.000 0.906 47 D HN -0.079 8.162 8.370 -0.002 0.128 0.528 48 G N -2.536 106.266 108.800 0.003 0.000 2.192 48 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.193 48 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.193 48 G C -0.533 174.356 174.900 -0.019 0.000 0.999 48 G CA -0.301 44.792 45.100 -0.010 0.000 0.659 48 G HN -0.383 7.834 8.290 0.005 0.076 0.503 49 S N -0.536 115.155 115.700 -0.015 0.000 2.633 49 S HA 0.070 4.533 4.470 -0.013 0.000 0.257 49 S C -0.909 173.687 174.600 -0.007 0.000 1.265 49 S CA -0.447 57.746 58.200 -0.012 0.000 0.980 49 S CB 1.033 64.224 63.200 -0.015 0.000 1.017 49 S HN -0.468 7.783 8.310 -0.013 0.052 0.577 50 V N -0.412 119.513 119.914 0.018 0.000 2.852 50 V HA 0.096 4.217 4.120 0.001 0.000 0.300 50 V C -2.015 174.152 176.094 0.121 0.000 1.205 50 V CA -0.007 62.310 62.300 0.028 0.000 0.940 50 V CB 3.143 34.964 31.823 -0.003 0.000 1.047 50 V HN -0.052 8.155 8.190 0.029 0.000 0.429 51 Y N 7.180 127.443 120.300 -0.063 0.000 2.748 51 Y HA 0.081 4.604 4.550 -0.044 0.000 0.359 51 Y C -1.194 174.692 175.900 -0.023 0.000 1.030 51 Y CA -1.893 56.183 58.100 -0.041 0.000 1.169 51 Y CB 0.319 38.763 38.460 -0.027 0.000 1.127 51 Y HN 0.250 8.605 8.280 0.125 0.000 0.644 52 A N 6.124 128.836 122.820 -0.180 0.000 2.584 52 A HA -0.160 4.135 4.320 -0.041 0.000 0.239 52 A C -1.211 176.275 177.584 -0.164 0.000 1.043 52 A CA 1.101 53.057 52.037 -0.135 0.000 0.756 52 A CB 0.349 19.217 19.000 -0.221 0.000 0.963 52 A HN 0.181 8.234 8.150 -0.163 0.000 0.511 53 E N 4.033 124.225 120.200 -0.014 0.000 2.873 53 E HA 0.126 4.435 4.350 -0.068 0.000 0.232 53 E C -1.353 175.301 176.600 0.091 0.000 1.123 53 E CA -0.818 55.593 56.400 0.018 0.000 0.809 53 E CB 1.623 31.378 29.700 0.092 0.000 1.366 53 E HN -0.097 8.292 8.360 0.048 0.000 0.400 54 E N 4.924 125.165 120.200 0.068 0.000 2.366 54 E HA -0.037 4.261 4.350 -0.087 0.000 0.266 54 E C -1.925 174.692 176.600 0.029 0.000 1.051 54 E CA -0.325 56.072 56.400 -0.004 0.000 0.884 54 E CB 1.455 31.129 29.700 -0.043 0.000 1.006 54 E HN 0.333 8.745 8.360 0.088 0.000 0.417 55 V N 3.911 123.840 119.914 0.025 0.000 2.467 55 V HA 0.214 4.370 4.120 0.061 0.000 0.260 55 V C -0.905 175.210 176.094 0.035 0.000 0.963 55 V CA -1.511 60.835 62.300 0.077 0.000 0.856 55 V CB -0.701 31.245 31.823 0.205 0.000 1.087 55 V HN -0.299 7.862 8.190 -0.049 0.000 0.467 56 K N 1.476 121.888 120.400 0.021 0.000 2.622 56 K HA -0.318 4.010 4.320 0.015 0.000 0.591 56 K C -2.228 174.404 176.600 0.055 0.000 2.573 56 K CA 1.272 57.577 56.287 0.030 0.000 1.991 56 K CB -1.944 30.580 32.500 0.041 0.000 2.708 56 K HN 0.094 8.612 8.250 0.019 -0.257 0.211 57 P HA -0.051 4.527 4.420 -0.126 -0.234 0.213 57 P C -0.371 176.992 177.300 0.106 0.000 1.169 57 P CA 0.730 63.802 63.100 -0.047 0.000 0.885 57 P CB 0.391 32.007 31.700 -0.140 0.000 0.779 58 F N -4.458 115.448 119.950 -0.074 0.000 2.086 58 F HA -0.267 4.328 4.527 -0.032 -0.087 0.393 58 F C -2.801 172.972 175.800 -0.046 0.000 1.154 58 F CA -1.190 56.782 58.000 -0.047 0.000 1.298 58 F CB -1.840 37.134 39.000 -0.044 0.000 2.015 58 F HN -0.369 8.017 8.300 0.096 -0.028 0.739 59 P HA 0.268 4.731 4.420 0.071 0.000 0.267 59 P C -1.816 175.465 177.300 -0.031 0.000 1.205 59 P CA 0.067 63.118 63.100 -0.082 0.000 0.765 59 P CB 0.877 32.520 31.700 -0.094 0.000 0.828 60 S N 2.492 118.217 115.700 0.042 0.000 2.730 60 S HA 0.348 4.820 4.470 0.002 0.000 0.284 60 S C -0.908 173.702 174.600 0.017 0.000 1.153 60 S CA -0.661 57.555 58.200 0.026 0.000 0.995 60 S CB 1.281 64.513 63.200 0.053 0.000 1.058 60 S HN 0.152 8.514 8.310 0.086 0.000 0.552 61 N N -0.412 118.296 118.700 0.013 0.000 2.457 61 N HA 0.438 5.186 4.740 0.013 0.000 0.290 61 N C -1.976 173.543 175.510 0.016 0.000 1.232 61 N CA -0.995 52.062 53.050 0.013 0.000 0.852 61 N CB 1.849 40.341 38.487 0.009 0.000 1.313 61 N HN 0.289 8.676 8.380 0.012 0.000 0.522 62 K N -1.669 118.740 120.400 0.015 0.000 2.809 62 K HA 0.039 4.368 4.320 0.014 0.000 0.204 62 K C -1.493 175.114 176.600 0.013 0.000 1.547 62 K CA 0.670 56.966 56.287 0.015 0.000 0.718 62 K CB 0.433 32.943 32.500 0.017 0.000 1.307 62 K HN 0.294 8.553 8.250 0.014 0.000 0.440 63 K N 1.976 122.383 120.400 0.012 0.000 2.155 63 K HA 0.077 4.403 4.320 0.010 0.000 0.240 63 K C -0.638 175.967 176.600 0.009 0.000 1.193 63 K CA 0.602 56.895 56.287 0.010 0.000 1.104 63 K CB -0.858 31.647 32.500 0.009 0.000 1.558 63 K HN 0.188 8.445 8.250 0.012 0.000 0.313 64 T N 3.733 118.293 114.554 0.009 0.000 3.451 64 T HA 0.072 4.427 4.350 0.008 0.000 0.201 64 T C 1.057 175.762 174.700 0.008 0.000 0.965 64 T CA 0.924 63.029 62.100 0.008 0.000 1.088 64 T CB 0.333 69.206 68.868 0.009 0.000 1.251 64 T HN 0.215 8.428 8.240 0.010 0.033 0.325 65 T N 1.505 116.064 114.554 0.008 0.000 3.194 65 T HA 0.065 4.419 4.350 0.007 0.000 0.251 65 T C 0.255 174.960 174.700 0.008 0.000 1.132 65 T CA 0.240 62.344 62.100 0.007 0.000 1.028 65 T CB -0.318 68.554 68.868 0.007 0.000 0.976 65 T HN 0.110 8.355 8.240 0.009 0.000 0.535 66 A N 0.000 122.825 122.820 0.009 0.000 2.254 66 A HA 0.000 4.325 4.320 0.009 0.000 0.244 66 A CA 0.000 52.043 52.037 0.009 0.000 0.836 66 A CB 0.000 19.007 19.000 0.011 0.000 0.831 66 A HN 0.000 8.143 8.150 0.009 0.012 0.486