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 2ysj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAS GQFVNKLQEE VICPICLDIL QKPVTIDCGH NFCLKCITQI DATA SEQUENCE GETSCGFFKC PLC 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N 0.520 116.217 115.700 -0.005 0.000 2.776 2 S HA 0.368 4.838 4.470 -0.001 0.000 0.284 2 S C -1.232 173.367 174.600 -0.002 0.000 1.160 2 S CA 0.204 58.402 58.200 -0.004 0.000 1.051 2 S CB 0.774 63.970 63.200 -0.007 0.000 1.037 2 S HN 0.012 8.318 8.310 -0.007 0.000 0.485 3 S N 4.213 119.913 115.700 0.001 0.000 2.618 3 S HA 0.193 4.663 4.470 0.000 0.000 0.277 3 S C 0.516 175.117 174.600 0.002 0.000 1.138 3 S CA -0.963 57.238 58.200 0.001 0.000 0.844 3 S CB 1.877 65.079 63.200 0.004 0.000 1.127 3 S HN -0.248 8.063 8.310 0.002 0.000 0.474 4 G N 0.145 108.946 108.800 0.002 0.000 2.446 4 G HA2 -0.154 3.807 3.960 0.001 0.000 0.217 4 G HA3 -0.154 3.807 3.960 0.001 0.000 0.217 4 G C -0.171 174.730 174.900 0.002 0.000 1.168 4 G CA 0.742 45.843 45.100 0.001 0.000 0.771 4 G HN 0.202 8.493 8.290 0.001 0.000 0.551 5 S N 0.566 116.267 115.700 0.003 0.000 2.481 5 S HA -0.112 4.360 4.470 0.003 0.000 0.282 5 S C -0.539 174.063 174.600 0.004 0.000 1.243 5 S CA 0.036 58.239 58.200 0.004 0.000 1.078 5 S CB -0.233 62.970 63.200 0.005 0.000 0.916 5 S HN -0.471 7.841 8.310 0.003 0.000 0.495 6 S N 5.269 120.972 115.700 0.004 0.000 2.537 6 S HA 0.050 4.523 4.470 0.004 0.000 0.275 6 S C 1.213 175.816 174.600 0.005 0.000 1.272 6 S CA 0.172 58.375 58.200 0.004 0.000 1.050 6 S CB 0.610 63.812 63.200 0.003 0.000 0.961 6 S HN -0.055 8.257 8.310 0.003 0.000 0.496 7 G N 5.630 114.434 108.800 0.006 0.000 2.490 7 G HA2 -0.280 3.684 3.960 0.007 0.000 0.214 7 G HA3 -0.280 3.683 3.960 0.006 0.000 0.214 7 G C -0.684 174.221 174.900 0.008 0.000 1.151 7 G CA 0.095 45.199 45.100 0.007 0.000 0.684 7 G HN 0.632 8.926 8.290 0.006 0.000 0.518 8 M N 1.351 120.956 119.600 0.008 0.000 2.706 8 M HA 0.177 4.663 4.480 0.011 0.000 0.304 8 M C -1.512 174.795 176.300 0.012 0.000 1.217 8 M CA -0.831 54.474 55.300 0.010 0.000 0.922 8 M CB 2.420 35.025 32.600 0.008 0.000 1.637 8 M HN -0.653 7.561 8.290 0.007 0.081 0.492 9 A N -0.446 122.383 122.820 0.015 0.000 2.449 9 A HA 0.417 4.746 4.320 0.015 0.000 0.302 9 A C 0.040 177.636 177.584 0.019 0.000 1.048 9 A CA -0.902 51.146 52.037 0.018 0.000 0.708 9 A CB 1.921 20.936 19.000 0.026 0.000 1.274 9 A HN -0.033 8.126 8.150 0.015 0.000 0.410 10 S N 1.371 117.082 115.700 0.017 0.000 2.369 10 S HA -0.230 4.248 4.470 0.014 0.000 0.225 10 S C 0.779 175.392 174.600 0.022 0.000 1.043 10 S CA 1.615 59.825 58.200 0.017 0.000 1.074 10 S CB 0.155 63.364 63.200 0.015 0.000 0.962 10 S HN 0.318 8.637 8.310 0.016 0.000 0.433 11 G N 0.349 109.168 108.800 0.032 0.000 2.441 11 G HA2 -0.119 3.870 3.960 0.049 0.000 0.233 11 G HA3 -0.119 3.860 3.960 0.033 0.000 0.233 11 G C -1.884 173.049 174.900 0.055 0.000 1.703 11 G CA -0.538 44.587 45.100 0.042 0.000 1.020 11 G HN -0.320 7.989 8.290 0.032 0.000 0.600 12 Q N 1.003 120.846 119.800 0.072 0.000 2.271 12 Q HA 0.303 4.698 4.340 0.091 0.000 0.268 12 Q C -1.798 174.280 176.000 0.131 0.000 1.021 12 Q CA -0.761 55.091 55.803 0.083 0.000 0.802 12 Q CB 1.343 30.104 28.738 0.039 0.000 1.282 12 Q HN -0.164 8.149 8.270 0.071 0.000 0.431 13 F N 4.275 124.224 119.950 -0.002 0.000 2.477 13 F HA 0.255 4.781 4.527 -0.002 0.000 0.335 13 F C -0.826 174.973 175.800 -0.002 0.000 1.130 13 F CA -0.508 57.491 58.000 -0.002 0.000 0.948 13 F CB 1.507 40.506 39.000 -0.002 0.000 1.154 13 F HN 0.069 8.508 8.300 0.232 0.000 0.439 14 V N 3.702 123.295 119.914 -0.534 0.000 2.649 14 V HA 0.193 4.246 4.120 -0.112 0.000 0.292 14 V C -1.582 174.307 176.094 -0.341 0.000 1.055 14 V CA -0.189 61.914 62.300 -0.328 0.000 1.023 14 V CB 0.947 32.601 31.823 -0.282 0.000 0.992 14 V HN 0.248 7.987 8.190 -0.753 0.000 0.480 15 N N 4.110 122.792 118.700 -0.030 0.000 3.020 15 N HA 0.004 4.773 4.740 0.049 0.000 0.248 15 N C -1.655 173.885 175.510 0.050 0.000 1.480 15 N CA -0.666 52.437 53.050 0.088 0.000 0.874 15 N CB 1.812 40.476 38.487 0.295 0.000 1.433 15 N HN 0.132 8.505 8.380 -0.010 0.000 0.530 16 K N -0.381 120.052 120.400 0.056 0.000 2.164 16 K HA 0.274 4.607 4.320 0.022 0.000 0.258 16 K C -0.831 175.791 176.600 0.036 0.000 0.951 16 K CA -1.063 55.244 56.287 0.033 0.000 0.844 16 K CB 1.494 34.007 32.500 0.023 0.000 1.099 16 K HN 0.135 8.432 8.250 0.079 0.000 0.435 17 L N 3.381 124.620 121.223 0.025 0.000 2.361 17 L HA 0.055 4.411 4.340 0.026 0.000 0.278 17 L C -0.164 176.716 176.870 0.017 0.000 1.113 17 L CA 0.920 55.773 54.840 0.022 0.000 0.849 17 L CB 0.324 42.393 42.059 0.016 0.000 1.155 17 L HN 0.201 8.442 8.230 0.020 0.000 0.452 18 Q N 3.577 123.387 119.800 0.016 0.000 2.615 18 Q HA 0.219 4.565 4.340 0.010 0.000 0.298 18 Q C -1.575 174.429 176.000 0.007 0.000 1.023 18 Q CA -1.190 54.620 55.803 0.011 0.000 0.768 18 Q CB 2.785 31.531 28.738 0.013 0.000 1.500 18 Q HN 0.263 8.544 8.270 0.018 0.000 0.441 19 E N 0.745 120.947 120.200 0.004 0.000 2.202 19 E HA 0.235 4.584 4.350 -0.001 0.000 0.272 19 E C -1.021 175.577 176.600 -0.005 0.000 0.951 19 E CA -0.370 56.030 56.400 -0.001 0.000 0.813 19 E CB 0.779 30.479 29.700 -0.000 0.000 1.151 19 E HN 0.205 8.567 8.360 0.004 0.000 0.398 20 E N 1.103 121.297 120.200 -0.011 0.000 2.227 20 E HA 0.213 4.556 4.350 -0.013 0.000 0.268 20 E C -1.088 175.496 176.600 -0.027 0.000 0.907 20 E CA -0.855 55.535 56.400 -0.016 0.000 0.786 20 E CB 1.550 31.240 29.700 -0.018 0.000 1.191 20 E HN 0.171 8.524 8.360 -0.012 0.000 0.411 21 V N 2.728 122.624 119.914 -0.031 0.000 2.398 21 V HA 0.260 4.345 4.120 -0.057 0.000 0.286 21 V C -1.029 175.028 176.094 -0.063 0.000 1.026 21 V CA -0.592 61.678 62.300 -0.050 0.000 0.868 21 V CB 0.930 32.727 31.823 -0.043 0.000 0.982 21 V HN 0.268 8.443 8.190 -0.025 0.000 0.443 22 I N 4.796 125.311 120.570 -0.092 0.000 2.730 22 I HA 0.133 4.261 4.170 -0.071 0.000 0.298 22 I C -1.323 174.701 176.117 -0.156 0.000 1.089 22 I CA -1.992 59.252 61.300 -0.094 0.000 1.041 22 I CB 3.691 41.648 38.000 -0.072 0.000 1.235 22 I HN 0.015 8.160 8.210 -0.108 0.000 0.423 23 C N 6.351 125.577 119.300 -0.123 0.000 2.555 23 C HA 0.290 4.559 4.460 -0.318 0.000 0.385 23 C C -0.907 174.015 174.990 -0.114 0.000 1.296 23 C CA -2.721 56.207 59.018 -0.150 0.000 1.757 23 C CB 0.184 27.913 27.740 -0.018 0.000 2.445 23 C HN 0.146 8.332 8.230 -0.074 0.000 0.571 24 P HA 0.006 4.382 4.420 -0.074 0.000 0.239 24 P C -1.007 176.314 177.300 0.035 0.000 1.184 24 P CA 1.849 64.904 63.100 -0.076 0.000 0.760 24 P CB -0.117 31.515 31.700 -0.114 0.000 0.884 25 I N -1.095 119.533 120.570 0.097 0.000 2.522 25 I HA -0.179 4.052 4.170 0.102 0.000 0.240 25 I C 1.433 177.586 176.117 0.061 0.000 1.078 25 I CA 2.152 63.522 61.300 0.116 0.000 1.422 25 I CB 0.446 38.559 38.000 0.188 0.000 1.188 25 I HN -0.390 7.784 8.210 0.089 0.089 0.442 26 C N -4.684 114.649 119.300 0.056 0.000 2.594 26 C HA 0.177 4.654 4.460 0.028 0.000 0.265 26 C C 0.339 175.337 174.990 0.013 0.000 1.351 26 C CA -0.714 58.323 59.018 0.032 0.000 1.744 26 C CB 0.138 27.899 27.740 0.035 0.000 1.890 26 C HN 0.019 8.294 8.230 0.075 0.000 0.551 27 L N -0.316 120.909 121.223 0.003 0.000 3.548 27 L HA -0.386 4.073 4.340 -0.027 -0.134 0.443 27 L C -1.647 175.215 176.870 -0.014 0.000 1.286 27 L CA 1.281 56.113 54.840 -0.013 0.000 0.863 27 L CB -2.679 39.374 42.059 -0.010 0.000 1.734 27 L HN 0.099 8.202 8.230 0.008 0.132 0.873 28 D N -1.946 118.446 120.400 -0.013 0.000 2.661 28 D HA 0.206 4.837 4.640 -0.014 0.000 0.228 28 D C -0.604 175.687 176.300 -0.015 0.000 1.183 28 D CA -0.905 53.089 54.000 -0.011 0.000 0.844 28 D CB 3.298 44.097 40.800 -0.002 0.000 1.555 28 D HN -0.505 7.857 8.370 -0.012 0.000 0.453 29 I N 0.401 120.962 120.570 -0.015 0.000 2.821 29 I HA -0.257 3.898 4.170 -0.025 0.000 0.294 29 I C 0.297 176.410 176.117 -0.008 0.000 1.210 29 I CA 1.354 62.644 61.300 -0.016 0.000 1.430 29 I CB -0.105 37.886 38.000 -0.014 0.000 1.356 29 I HN 0.287 8.488 8.210 -0.014 0.000 0.563 30 L N 5.940 127.157 121.223 -0.010 0.000 2.268 30 L HA 0.269 4.617 4.340 0.013 0.000 0.289 30 L C -0.130 176.743 176.870 0.006 0.000 1.064 30 L CA -0.729 54.113 54.840 0.004 0.000 0.824 30 L CB -0.511 41.553 42.059 0.008 0.000 1.202 30 L HN 0.047 8.265 8.230 -0.021 0.000 0.433 31 Q N 2.884 122.689 119.800 0.009 0.000 2.047 31 Q HA -0.300 4.042 4.340 0.004 0.000 0.211 31 Q C 0.064 176.069 176.000 0.009 0.000 1.005 31 Q CA 2.208 58.016 55.803 0.007 0.000 0.866 31 Q CB 0.011 28.754 28.738 0.009 0.000 0.938 31 Q HN 0.456 8.732 8.270 0.011 0.000 0.414 32 K N -1.605 118.803 120.400 0.015 0.000 2.347 32 K HA 0.321 4.647 4.320 0.011 0.000 0.262 32 K C -2.350 174.263 176.600 0.022 0.000 1.052 32 K CA -2.358 53.938 56.287 0.015 0.000 0.946 32 K CB 0.458 32.967 32.500 0.016 0.000 1.220 32 K HN -0.215 8.046 8.250 0.019 0.000 0.450 33 P HA -0.006 4.429 4.420 0.025 0.000 0.268 33 P C -1.196 176.120 177.300 0.026 0.000 1.282 33 P CA -0.621 62.490 63.100 0.019 0.000 0.880 33 P CB -0.001 31.702 31.700 0.006 0.000 0.971 34 V N 7.931 127.873 119.914 0.047 0.000 2.320 34 V HA 0.147 4.278 4.120 0.018 0.000 0.265 34 V C -0.564 175.557 176.094 0.044 0.000 1.048 34 V CA -1.081 61.240 62.300 0.036 0.000 0.865 34 V CB -0.676 31.166 31.823 0.032 0.000 1.043 34 V HN -0.008 8.222 8.190 0.067 0.000 0.474 35 T N 9.116 123.681 114.554 0.019 0.000 2.834 35 T HA -0.078 4.500 4.350 0.050 -0.198 0.298 35 T C -0.316 174.365 174.700 -0.033 0.000 0.966 35 T CA 1.368 63.475 62.100 0.013 0.000 1.141 35 T CB 0.298 69.164 68.868 -0.004 0.000 0.905 35 T HN 0.034 8.279 8.240 0.009 0.000 0.535 36 I N 2.877 123.414 120.570 -0.055 0.000 2.664 36 I HA 0.277 4.335 4.170 -0.187 0.000 0.308 36 I C 1.117 177.152 176.117 -0.137 0.000 0.984 36 I CA -1.817 59.375 61.300 -0.181 0.000 1.213 36 I CB 1.283 39.025 38.000 -0.429 0.000 1.379 36 I HN 0.265 8.485 8.210 0.017 0.000 0.501 37 D N 2.818 123.131 120.400 -0.146 0.000 2.315 37 D HA -0.240 4.360 4.640 -0.067 0.000 0.211 37 D C 0.487 176.745 176.300 -0.070 0.000 0.977 37 D CA 2.527 56.476 54.000 -0.085 0.000 0.894 37 D CB -0.516 40.248 40.800 -0.060 0.000 0.910 37 D HN 0.532 8.792 8.370 -0.184 0.000 0.490 38 C N -4.840 114.407 119.300 -0.089 0.000 2.446 38 C HA 0.008 4.468 4.460 0.000 0.000 0.279 38 C C 0.866 175.783 174.990 -0.123 0.000 1.366 38 C CA -0.756 58.241 59.018 -0.035 0.000 1.763 38 C CB -0.269 27.503 27.740 0.053 0.000 1.929 38 C HN -0.098 7.964 8.230 -0.155 0.075 0.509 39 G N 1.749 110.462 108.800 -0.146 0.000 3.031 39 G HA2 -0.182 3.690 3.960 -0.148 0.000 0.198 39 G HA3 -0.182 3.557 3.960 -0.369 0.000 0.198 39 G C -0.473 174.302 174.900 -0.209 0.000 1.242 39 G CA -0.277 44.682 45.100 -0.236 0.000 0.878 39 G HN 0.238 8.326 8.290 -0.096 0.145 0.493 40 H N 2.173 121.292 119.070 0.081 0.000 2.581 40 H HA 0.069 4.633 4.556 0.014 0.000 0.369 40 H C -1.012 174.379 175.328 0.106 0.000 1.351 40 H CA -0.258 55.832 56.048 0.070 0.000 1.434 40 H CB 0.874 30.687 29.762 0.086 0.000 1.558 40 H HN -0.502 7.544 8.280 -0.391 0.000 0.608 41 N N -2.559 116.220 118.700 0.132 0.000 2.457 41 N HA 0.390 5.404 4.740 0.227 -0.137 0.290 41 N C -1.393 174.098 175.510 -0.032 0.000 1.232 41 N CA -0.766 52.356 53.050 0.119 0.000 0.852 41 N CB 4.069 42.571 38.487 0.025 0.000 1.313 41 N HN 0.114 8.516 8.380 0.037 0.000 0.522 42 F N -3.442 116.519 119.950 0.019 0.000 2.789 42 F HA 0.256 4.806 4.527 0.037 0.000 0.319 42 F C -1.872 173.941 175.800 0.021 0.000 1.168 42 F CA -0.676 57.344 58.000 0.033 0.000 0.934 42 F CB 4.366 43.404 39.000 0.064 0.000 1.375 42 F HN -0.487 7.961 8.300 0.247 0.000 0.480 43 C N -0.597 118.844 119.300 0.234 0.000 2.350 43 C HA 0.542 5.057 4.460 0.092 0.000 0.348 43 C C 0.768 175.831 174.990 0.122 0.000 1.260 43 C CA -2.450 56.644 59.018 0.128 0.000 1.966 43 C CB 1.788 29.580 27.740 0.087 0.000 2.380 43 C HN 0.219 8.634 8.230 0.308 0.000 0.535 44 L N 4.463 125.733 121.223 0.079 0.000 2.021 44 L HA -0.508 3.868 4.340 0.061 0.000 0.215 44 L C 1.150 178.053 176.870 0.056 0.000 1.074 44 L CA 3.829 58.704 54.840 0.059 0.000 0.760 44 L CB 0.054 42.136 42.059 0.038 0.000 0.889 44 L HN 0.639 8.908 8.230 0.065 0.000 0.433 45 K N -3.537 116.894 120.400 0.051 0.000 2.218 45 K HA -0.361 3.978 4.320 0.032 0.000 0.205 45 K C 1.348 177.978 176.600 0.051 0.000 1.046 45 K CA 2.931 59.244 56.287 0.043 0.000 0.933 45 K CB -0.863 31.659 32.500 0.037 0.000 0.728 45 K HN 0.008 8.286 8.250 0.050 0.001 0.454 46 C N -1.107 118.240 119.300 0.079 0.000 2.611 46 C HA 0.047 4.544 4.460 0.061 0.000 0.283 46 C C 1.528 176.561 174.990 0.071 0.000 1.340 46 C CA 2.537 61.608 59.018 0.089 0.000 1.716 46 C CB 0.011 27.851 27.740 0.167 0.000 2.134 46 C HN -0.097 8.013 8.230 0.096 0.177 0.526 47 I N 0.774 121.402 120.570 0.097 0.000 2.194 47 I HA -0.690 3.550 4.170 0.115 0.000 0.246 47 I C 1.793 177.943 176.117 0.056 0.000 1.093 47 I CA 4.910 66.261 61.300 0.085 0.000 1.355 47 I CB -0.490 37.550 38.000 0.066 0.000 1.046 47 I HN 0.564 8.748 8.210 0.130 0.104 0.413 48 T N -0.459 114.119 114.554 0.040 0.000 2.699 48 T HA -0.521 3.842 4.350 0.021 0.000 0.268 48 T C 2.217 176.923 174.700 0.010 0.000 1.036 48 T CA 4.843 66.957 62.100 0.023 0.000 1.147 48 T CB -0.244 68.636 68.868 0.020 0.000 0.862 48 T HN 0.346 8.495 8.240 0.047 0.119 0.446 49 Q N 0.468 120.271 119.800 0.005 0.000 1.990 49 Q HA -0.232 4.099 4.340 -0.014 0.000 0.200 49 Q C 2.730 178.705 176.000 -0.042 0.000 0.980 49 Q CA 2.946 58.739 55.803 -0.016 0.000 0.832 49 Q CB -0.230 28.498 28.738 -0.017 0.000 0.897 49 Q HN -0.545 7.632 8.270 0.015 0.102 0.427 50 I N -0.428 120.105 120.570 -0.062 0.000 2.151 50 I HA -0.559 3.496 4.170 -0.192 0.000 0.243 50 I C 1.965 178.027 176.117 -0.092 0.000 1.080 50 I CA 3.914 65.127 61.300 -0.144 0.000 1.339 50 I CB -0.452 37.402 38.000 -0.242 0.000 1.039 50 I HN -0.292 7.895 8.210 -0.038 0.000 0.409 51 G N -2.201 106.599 108.800 -0.001 0.000 2.469 51 G HA2 -0.424 3.560 3.960 0.040 0.000 0.219 51 G HA3 -0.424 3.554 3.960 0.029 0.000 0.219 51 G C 0.445 175.337 174.900 -0.013 0.000 1.150 51 G CA 2.392 47.502 45.100 0.016 0.000 0.763 51 G HN 0.382 8.688 8.290 0.027 0.000 0.561 52 E N -0.257 119.931 120.200 -0.019 0.000 2.008 52 E HA -0.256 4.088 4.350 -0.011 0.000 0.191 52 E C 1.946 178.527 176.600 -0.032 0.000 0.986 52 E CA 2.022 58.410 56.400 -0.019 0.000 0.807 52 E CB -0.154 29.537 29.700 -0.016 0.000 0.766 52 E HN -0.802 7.452 8.360 -0.018 0.096 0.450 53 T N -0.870 113.655 114.554 -0.049 0.000 2.685 53 T HA -0.278 4.048 4.350 -0.040 0.000 0.268 53 T C 0.555 175.216 174.700 -0.065 0.000 1.034 53 T CA 2.769 64.834 62.100 -0.058 0.000 1.149 53 T CB 0.572 69.392 68.868 -0.080 0.000 0.860 53 T HN -0.318 7.892 8.240 -0.051 0.000 0.449 54 S N -0.261 115.381 115.700 -0.097 0.000 2.530 54 S HA 0.242 4.679 4.470 -0.056 0.000 0.322 54 S C -1.327 173.241 174.600 -0.054 0.000 1.085 54 S CA -0.997 57.142 58.200 -0.102 0.000 1.096 54 S CB 1.422 64.473 63.200 -0.250 0.000 0.988 54 S HN 0.137 8.373 8.310 -0.111 0.007 0.466 55 C N 5.764 125.061 119.300 -0.005 0.000 2.513 55 C HA 0.055 4.521 4.460 0.011 0.000 0.292 55 C C 2.091 177.111 174.990 0.050 0.000 1.359 55 C CA 0.215 59.244 59.018 0.018 0.000 1.778 55 C CB -0.004 27.748 27.740 0.021 0.000 2.180 55 C HN 0.629 8.863 8.230 0.007 0.000 0.509 56 G N 1.172 110.024 108.800 0.087 0.000 2.866 56 G HA2 -0.272 3.753 3.960 0.108 0.000 0.207 56 G HA3 -0.272 3.800 3.960 0.188 0.000 0.207 56 G C 0.163 175.187 174.900 0.206 0.000 1.402 56 G CA 1.010 46.198 45.100 0.147 0.000 0.830 56 G HN 0.057 8.396 8.290 0.081 0.000 0.644 57 F N -0.673 119.297 119.950 0.033 0.000 2.461 57 F HA 0.081 4.654 4.527 0.076 0.000 0.337 57 F C -2.221 173.639 175.800 0.101 0.000 1.079 57 F CA -2.158 55.880 58.000 0.064 0.000 1.032 57 F CB 1.335 40.363 39.000 0.047 0.000 1.327 57 F HN -0.506 8.168 8.300 0.623 0.000 0.491 58 F N 1.794 121.391 119.950 -0.589 0.000 2.529 58 F HA 0.299 4.353 4.527 -0.788 0.000 0.320 58 F C -1.506 173.902 175.800 -0.654 0.000 1.118 58 F CA -0.998 56.601 58.000 -0.669 0.000 0.915 58 F CB 3.028 41.846 39.000 -0.302 0.000 1.161 58 F HN -0.130 8.253 8.300 0.137 0.000 0.445 59 K N 6.846 126.603 120.400 -1.072 0.000 2.159 59 K HA 0.097 4.404 4.320 -0.023 0.000 0.266 59 K C -1.590 174.789 176.600 -0.368 0.000 0.975 59 K CA -0.687 55.330 56.287 -0.450 0.000 0.865 59 K CB 1.487 33.775 32.500 -0.353 0.000 1.087 59 K HN 0.036 7.392 8.250 -1.490 0.000 0.446 60 C N 6.915 126.276 119.300 0.101 0.000 2.455 60 C HA 0.534 5.096 4.460 0.169 0.000 0.320 60 C C -1.011 174.087 174.990 0.180 0.000 1.226 60 C CA -3.240 55.925 59.018 0.245 0.000 1.569 60 C CB 0.507 28.522 27.740 0.458 0.000 2.200 60 C HN 0.607 8.938 8.230 0.168 0.000 0.491 61 P HA -0.066 4.401 4.420 0.078 0.000 0.217 61 P C -0.385 176.971 177.300 0.093 0.000 1.151 61 P CA 1.508 64.679 63.100 0.118 0.000 0.828 61 P CB 0.525 32.300 31.700 0.125 0.000 0.788 62 L N -2.689 118.582 121.223 0.080 0.000 2.027 62 L HA -0.151 4.136 4.340 -0.088 0.000 0.206 62 L C 1.318 178.233 176.870 0.075 0.000 1.074 62 L CA 0.603 55.384 54.840 -0.098 0.000 0.745 62 L CB -0.278 41.390 42.059 -0.652 0.000 0.898 62 L HN 0.005 8.347 8.230 0.188 0.000 0.433 63 C N 0.000 119.461 119.300 0.268 0.000 2.653 63 C HA 0.000 4.688 4.460 0.379 0.000 0.325 63 C CA 0.000 59.199 59.018 0.302 0.000 1.963 63 C CB 0.000 27.916 27.740 0.293 0.000 2.134 63 C HN 0.000 8.417 8.230 0.312 0.000 0.568