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 1vmc_1_A DATA FIRST_RESID 8 DATA SEQUENCE RcPcRFFESH VARANVKHLK ILNTPNcALQ IVARLKNNNR QVcIDPKLKW DATA SEQUENCE IQEYLEKALN K 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 R HA 0.000 4.326 4.340 -0.023 0.000 0.208 8 R C 0.000 176.292 176.300 -0.013 0.000 0.893 8 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 8 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 9 c N 2.972 121.560 118.600 -0.020 0.000 2.466 9 c HA 0.262 4.838 4.570 0.010 0.000 0.379 9 c C -0.188 173.893 174.090 -0.015 0.000 1.251 9 c CA -1.840 54.487 56.329 -0.003 0.000 2.263 9 c CB 0.466 42.984 42.510 0.014 0.000 2.511 9 c HN 0.384 8.594 8.230 -0.034 0.000 0.573 10 P HA -0.127 4.289 4.420 -0.007 0.000 0.218 10 P C -1.350 175.925 177.300 -0.041 0.000 1.148 10 P CA 0.769 63.867 63.100 -0.002 0.000 0.822 10 P CB 0.319 32.034 31.700 0.025 0.000 0.784 11 c N -2.976 115.581 118.600 -0.072 0.000 2.455 11 c HA 0.248 4.677 4.570 -0.235 0.000 0.320 11 c C 0.188 174.022 174.090 -0.426 0.000 1.226 11 c CA -0.871 55.295 56.329 -0.273 0.000 1.569 11 c CB 1.555 43.848 42.510 -0.361 0.000 2.200 11 c HN -0.241 8.188 8.230 -0.006 -0.203 0.491 12 R N 2.235 122.442 120.500 -0.488 0.000 2.056 12 R HA -0.031 4.024 4.340 -0.474 0.000 0.215 12 R C -0.834 174.920 176.300 -0.910 0.000 1.205 12 R CA 1.176 56.921 56.100 -0.591 0.000 1.020 12 R CB 0.750 30.784 30.300 -0.443 0.000 0.911 12 R HN 0.463 8.501 8.270 -0.387 0.000 0.451 13 F N -1.843 117.849 119.950 -0.432 0.000 2.450 13 F HA 0.108 4.549 4.527 -0.144 0.000 0.332 13 F C -0.734 174.749 175.800 -0.527 0.000 1.093 13 F CA -1.175 56.637 58.000 -0.314 0.000 1.003 13 F CB 1.813 40.749 39.000 -0.108 0.000 1.151 13 F HN -0.600 7.566 8.300 -0.223 0.000 0.474 14 F N 1.347 121.416 119.950 0.198 0.000 2.450 14 F HA 0.097 4.813 4.527 0.107 -0.125 0.332 14 F C -0.450 175.431 175.800 0.135 0.000 1.093 14 F CA -1.415 56.659 58.000 0.122 0.000 1.003 14 F CB 2.377 41.416 39.000 0.066 0.000 1.151 14 F HN 0.127 8.728 8.300 0.501 0.000 0.474 15 E N 2.776 123.135 120.200 0.266 0.000 2.175 15 E HA 0.325 4.816 4.350 0.234 0.000 0.278 15 E C 0.011 176.722 176.600 0.185 0.000 0.969 15 E CA -0.747 55.785 56.400 0.219 0.000 0.796 15 E CB 1.581 31.388 29.700 0.178 0.000 1.104 15 E HN -0.030 8.478 8.360 0.247 0.000 0.395 16 S N 3.129 118.892 115.700 0.106 0.000 2.539 16 S HA 0.098 4.589 4.470 0.035 0.000 0.221 16 S C -0.139 174.318 174.600 -0.238 0.000 0.987 16 S CA 0.301 58.458 58.200 -0.072 0.000 0.929 16 S CB 0.350 63.437 63.200 -0.187 0.000 0.832 16 S HN 0.585 9.000 8.310 0.175 0.000 0.492 17 H N 0.992 120.126 119.070 0.108 0.000 2.503 17 H HA 0.218 4.816 4.556 0.070 0.000 0.296 17 H C -1.057 174.302 175.328 0.053 0.000 1.097 17 H CA -0.338 55.752 56.048 0.070 0.000 1.055 17 H CB -0.228 29.558 29.762 0.040 0.000 1.580 17 H HN 0.019 8.357 8.280 0.194 0.059 0.546 18 V N 1.330 121.337 119.914 0.155 0.000 2.667 18 V HA 0.054 4.191 4.120 0.028 0.000 0.308 18 V C -1.825 174.217 176.094 -0.086 0.000 1.048 18 V CA -1.301 61.047 62.300 0.080 0.000 0.928 18 V CB 2.352 34.273 31.823 0.163 0.000 1.004 18 V HN -0.453 7.769 8.190 0.183 0.078 0.444 19 A N 4.318 126.928 122.820 -0.349 0.000 2.386 19 A HA 0.390 3.919 4.320 -1.318 0.000 0.308 19 A C 0.133 177.070 177.584 -1.079 0.000 1.128 19 A CA -1.585 49.949 52.037 -0.837 0.000 0.789 19 A CB 2.313 21.029 19.000 -0.473 0.000 1.325 19 A HN -0.258 7.747 8.150 -0.241 0.000 0.437 20 R N -0.195 119.450 120.500 -1.424 0.000 2.081 20 R HA -0.277 3.482 4.340 -0.968 0.000 0.235 20 R C 1.840 177.895 176.300 -0.408 0.000 1.131 20 R CA 3.246 58.811 56.100 -0.891 0.000 0.960 20 R CB -0.275 29.736 30.300 -0.480 0.000 0.856 20 R HN 0.618 7.966 8.270 -1.537 0.000 0.436 21 A N -3.875 118.748 122.820 -0.328 0.000 2.084 21 A HA -0.207 4.030 4.320 -0.139 0.000 0.221 21 A C 0.433 177.918 177.584 -0.165 0.000 1.161 21 A CA 2.518 54.442 52.037 -0.187 0.000 0.653 21 A CB -0.820 18.089 19.000 -0.152 0.000 0.802 21 A HN 0.142 8.065 8.150 -0.380 0.000 0.457 22 N N -4.843 113.734 118.700 -0.205 0.000 2.299 22 N HA 0.123 4.799 4.740 -0.108 0.000 0.187 22 N C -1.123 174.307 175.510 -0.133 0.000 1.099 22 N CA -0.284 52.681 53.050 -0.142 0.000 0.867 22 N CB 1.511 39.921 38.487 -0.128 0.000 0.974 22 N HN -0.632 7.417 8.380 -0.291 0.157 0.477 23 V N 0.115 119.928 119.914 -0.168 0.000 2.547 23 V HA 0.440 4.703 4.120 -0.123 -0.216 0.299 23 V C -0.897 175.119 176.094 -0.130 0.000 1.040 23 V CA -0.734 61.487 62.300 -0.132 0.000 0.913 23 V CB 1.755 33.538 31.823 -0.066 0.000 0.992 23 V HN -0.187 7.662 8.190 -0.232 0.201 0.449 24 K N 4.231 124.529 120.400 -0.169 0.000 2.244 24 K HA -0.016 4.279 4.320 -0.041 0.000 0.200 24 K C -0.764 175.816 176.600 -0.032 0.000 1.052 24 K CA 0.503 56.733 56.287 -0.095 0.000 0.980 24 K CB 1.805 34.263 32.500 -0.071 0.000 0.838 24 K HN 0.121 8.225 8.250 -0.243 0.000 0.481 25 H N -7.231 111.826 119.070 -0.022 0.000 3.064 25 H HA 0.254 4.756 4.556 -0.090 0.000 0.352 25 H C -2.655 172.643 175.328 -0.049 0.000 1.260 25 H CA -1.899 54.127 56.048 -0.037 0.000 1.160 25 H CB 1.917 31.694 29.762 0.025 0.000 1.879 25 H HN -0.340 7.607 8.280 -0.555 0.000 0.544 26 L N 0.620 121.890 121.223 0.079 0.000 2.322 26 L HA 0.355 4.841 4.340 0.052 -0.114 0.281 26 L C -0.727 176.256 176.870 0.189 0.000 1.014 26 L CA -0.986 53.893 54.840 0.064 0.000 0.815 26 L CB 2.109 44.112 42.059 -0.094 0.000 1.247 26 L HN 0.333 8.594 8.230 0.052 0.000 0.421 27 K N 4.126 124.625 120.400 0.164 0.000 2.274 27 K HA 0.314 4.715 4.320 0.135 0.000 0.262 27 K C -1.590 175.066 176.600 0.094 0.000 0.961 27 K CA -1.221 55.148 56.287 0.136 0.000 0.833 27 K CB 2.133 34.714 32.500 0.135 0.000 1.102 27 K HN 0.617 8.947 8.250 0.133 0.000 0.436 28 I N 4.425 125.043 120.570 0.080 0.000 2.396 28 I HA 0.083 4.284 4.170 0.052 0.000 0.292 28 I C -0.385 175.759 176.117 0.045 0.000 0.999 28 I CA -2.249 59.085 61.300 0.056 0.000 1.310 28 I CB -0.259 37.770 38.000 0.048 0.000 1.404 28 I HN 0.425 8.686 8.210 0.085 0.000 0.496 29 L N 6.536 127.784 121.223 0.040 0.000 2.404 29 L HA 0.276 4.634 4.340 0.030 0.000 0.272 29 L C -1.419 175.466 176.870 0.025 0.000 0.980 29 L CA -0.843 54.017 54.840 0.034 0.000 0.836 29 L CB 2.403 44.488 42.059 0.043 0.000 1.238 29 L HN 0.180 8.435 8.230 0.041 0.000 0.408 30 N N 4.333 123.043 118.700 0.017 0.000 3.083 30 N HA 0.164 4.908 4.740 0.006 0.000 0.260 30 N C -0.910 174.605 175.510 0.009 0.000 1.163 30 N CA 0.010 53.065 53.050 0.009 0.000 1.060 30 N CB 0.603 39.092 38.487 0.004 0.000 1.345 30 N HN 0.498 8.888 8.380 0.016 0.000 0.515 31 T N 0.695 115.256 114.554 0.012 0.000 2.738 31 T HA 0.540 4.896 4.350 0.010 0.000 0.298 31 T C -0.843 173.861 174.700 0.006 0.000 0.962 31 T CA -3.416 58.691 62.100 0.012 0.000 0.972 31 T CB 0.596 69.475 68.868 0.020 0.000 0.928 31 T HN -0.335 7.914 8.240 0.017 0.000 0.474 32 P HA 0.015 4.433 4.420 -0.004 0.000 0.239 32 P C -0.895 176.405 177.300 -0.001 0.000 1.184 32 P CA 1.428 64.527 63.100 -0.001 0.000 0.760 32 P CB -0.378 31.321 31.700 -0.002 0.000 0.884 33 N N -3.784 114.918 118.700 0.003 0.000 2.356 33 N HA 0.014 4.754 4.740 0.001 0.000 0.178 33 N C -0.172 175.341 175.510 0.006 0.000 1.075 33 N CA 0.964 54.016 53.050 0.003 0.000 0.889 33 N CB 0.443 38.932 38.487 0.004 0.000 0.999 33 N HN 0.180 8.448 8.380 0.006 0.116 0.464 34 c N -2.327 116.280 118.600 0.011 0.000 3.911 34 c HA 0.237 4.816 4.570 0.015 0.000 0.318 34 c C -1.237 172.858 174.090 0.008 0.000 1.643 34 c CA -1.095 55.246 56.329 0.020 0.000 1.845 34 c CB 0.530 43.067 42.510 0.045 0.000 2.981 34 c HN -0.365 7.720 8.230 0.010 0.151 0.656 35 A N -0.040 122.779 122.820 -0.001 0.000 5.858 35 A HA -0.229 4.081 4.320 -0.016 0.000 0.227 35 A C -2.384 175.193 177.584 -0.011 0.000 2.391 35 A CA 0.524 52.551 52.037 -0.017 0.000 0.701 35 A CB -0.772 18.205 19.000 -0.039 0.000 0.868 35 A HN 0.189 8.262 8.150 0.002 0.078 0.333 36 L N 1.668 122.873 121.223 -0.029 0.000 2.290 36 L HA 0.397 4.888 4.340 -0.004 -0.153 0.284 36 L C -0.362 176.499 176.870 -0.015 0.000 1.078 36 L CA 0.141 54.968 54.840 -0.021 0.000 0.815 36 L CB 0.592 42.630 42.059 -0.036 0.000 1.162 36 L HN 0.139 8.341 8.230 -0.046 0.000 0.435 37 Q N 5.685 125.505 119.800 0.034 0.000 2.389 37 Q HA 0.309 4.699 4.340 0.084 0.000 0.277 37 Q C -1.763 174.296 176.000 0.099 0.000 1.082 37 Q CA -1.042 54.826 55.803 0.109 0.000 0.810 37 Q CB 4.889 33.753 28.738 0.211 0.000 1.374 37 Q HN 0.192 8.483 8.270 0.035 0.000 0.422 38 I N 1.658 122.302 120.570 0.124 0.000 2.465 38 I HA 0.738 5.145 4.170 0.072 -0.194 0.291 38 I C -1.568 174.612 176.117 0.105 0.000 1.014 38 I CA -1.333 60.017 61.300 0.084 0.000 1.093 38 I CB 3.100 41.118 38.000 0.029 0.000 1.267 38 I HN 0.456 8.776 8.210 0.182 0.000 0.431 39 V N 6.611 126.577 119.914 0.085 0.000 2.513 39 V HA 0.266 4.427 4.120 0.068 0.000 0.299 39 V C -2.128 174.006 176.094 0.066 0.000 1.035 39 V CA -1.357 60.987 62.300 0.073 0.000 0.889 39 V CB 2.570 34.432 31.823 0.065 0.000 0.988 39 V HN 0.191 8.432 8.190 0.084 0.000 0.440 40 A N 5.403 128.245 122.820 0.036 0.000 2.498 40 A HA 0.993 5.430 4.320 -0.063 -0.155 0.298 40 A C -2.137 175.395 177.584 -0.087 0.000 1.075 40 A CA -2.140 49.880 52.037 -0.028 0.000 0.714 40 A CB 4.157 23.179 19.000 0.037 0.000 1.299 40 A HN 1.065 9.239 8.150 0.040 0.000 0.407 41 R N -0.718 119.639 120.500 -0.239 0.000 2.514 41 R HA 0.658 5.068 4.340 -0.090 -0.124 0.301 41 R C -0.633 175.581 176.300 -0.144 0.000 0.962 41 R CA -2.121 53.871 56.100 -0.179 0.000 0.882 41 R CB 2.790 32.952 30.300 -0.230 0.000 1.143 41 R HN -0.091 7.920 8.270 -0.431 0.000 0.452 42 L N 3.349 124.525 121.223 -0.079 0.000 2.410 42 L HA 0.237 4.741 4.340 -0.073 -0.208 0.273 42 L C 0.841 177.671 176.870 -0.066 0.000 1.144 42 L CA 0.116 54.917 54.840 -0.065 0.000 0.863 42 L CB -0.274 41.761 42.059 -0.040 0.000 1.140 42 L HN 0.141 8.337 8.230 -0.057 0.000 0.463 43 K N 5.799 126.156 120.400 -0.071 0.000 2.097 43 K HA -0.410 3.881 4.320 -0.048 0.000 0.206 43 K C 1.127 177.705 176.600 -0.036 0.000 1.049 43 K CA 2.694 58.950 56.287 -0.052 0.000 0.933 43 K CB 0.004 32.471 32.500 -0.054 0.000 0.717 43 K HN 0.801 8.875 8.250 -0.082 0.128 0.442 44 N N -0.860 117.817 118.700 -0.038 0.000 1.997 44 N HA -0.241 4.483 4.740 -0.026 0.000 0.198 44 N C 1.225 176.723 175.510 -0.021 0.000 1.063 44 N CA 2.424 55.457 53.050 -0.029 0.000 0.860 44 N CB -0.351 38.118 38.487 -0.030 0.000 1.063 44 N HN -0.633 7.873 8.380 -0.046 -0.154 0.424 45 N N -2.597 116.091 118.700 -0.021 0.000 2.270 45 N HA 0.024 4.757 4.740 -0.012 0.000 0.198 45 N C -1.312 174.191 175.510 -0.012 0.000 1.117 45 N CA -0.321 52.721 53.050 -0.014 0.000 0.845 45 N CB -0.073 38.406 38.487 -0.014 0.000 0.980 45 N HN -0.020 8.345 8.380 -0.025 0.000 0.486 46 N N -3.984 114.706 118.700 -0.017 0.000 2.714 46 N HA -0.434 4.380 4.740 -0.022 -0.087 0.250 46 N C -0.876 174.629 175.510 -0.009 0.000 1.117 46 N CA 1.350 54.393 53.050 -0.012 0.000 0.719 46 N CB -1.583 36.907 38.487 0.005 0.000 1.081 46 N HN 0.227 8.424 8.380 -0.024 0.168 0.557 47 R N -2.101 118.389 120.500 -0.016 0.000 2.652 47 R HA -0.078 4.261 4.340 -0.002 0.000 0.272 47 R C -0.772 175.520 176.300 -0.013 0.000 1.162 47 R CA -0.179 55.915 56.100 -0.010 0.000 1.199 47 R CB 0.973 31.267 30.300 -0.010 0.000 1.166 47 R HN -0.453 7.776 8.270 -0.022 0.028 0.597 48 Q N 1.210 121.008 119.800 -0.003 0.000 2.368 48 Q HA 0.068 4.403 4.340 -0.008 0.000 0.263 48 Q C -1.370 174.630 176.000 -0.001 0.000 1.009 48 Q CA -0.411 55.392 55.803 0.000 0.000 0.818 48 Q CB 0.950 29.697 28.738 0.015 0.000 1.239 48 Q HN 0.206 8.476 8.270 -0.000 0.000 0.464 49 V N 6.204 126.117 119.914 -0.002 0.000 3.001 49 V HA 0.397 4.518 4.120 0.003 0.000 0.314 49 V C -2.082 174.021 176.094 0.015 0.000 1.099 49 V CA -1.684 60.621 62.300 0.008 0.000 0.989 49 V CB 4.985 36.818 31.823 0.017 0.000 1.040 49 V HN 0.908 9.092 8.190 -0.009 0.000 0.434 50 c N 2.696 121.299 118.600 0.004 0.000 2.319 50 c HA 0.279 4.871 4.570 0.038 0.000 0.335 50 c C -0.366 173.791 174.090 0.112 0.000 1.274 50 c CA -0.281 56.054 56.329 0.011 0.000 1.806 50 c CB 0.163 42.567 42.510 -0.176 0.000 2.329 50 c HN 0.653 8.879 8.230 -0.007 0.000 0.524 51 I N 3.186 123.861 120.570 0.176 0.000 2.441 51 I HA 0.332 4.757 4.170 0.216 -0.126 0.295 51 I C -1.171 175.091 176.117 0.242 0.000 0.994 51 I CA -2.641 58.782 61.300 0.205 0.000 1.144 51 I CB 1.265 39.366 38.000 0.168 0.000 1.314 51 I HN 0.046 8.349 8.210 0.155 0.000 0.445 52 D N 5.267 125.794 120.400 0.212 0.000 2.401 52 D HA 0.109 4.786 4.640 0.061 0.000 0.254 52 D C -0.499 175.767 176.300 -0.058 0.000 1.192 52 D CA -2.370 51.677 54.000 0.078 0.000 0.885 52 D CB 1.959 42.790 40.800 0.051 0.000 1.147 52 D HN -0.208 8.288 8.370 0.210 0.000 0.478 53 P HA -0.039 4.281 4.420 -0.167 0.000 0.251 53 P C -0.744 176.462 177.300 -0.156 0.000 1.251 53 P CA 0.302 63.315 63.100 -0.146 0.000 0.763 53 P CB -0.327 31.296 31.700 -0.128 0.000 1.067 54 K N -2.665 117.652 120.400 -0.139 0.000 2.374 54 K HA 0.081 4.334 4.320 -0.111 0.000 0.196 54 K C -0.013 176.522 176.600 -0.108 0.000 1.023 54 K CA -0.335 55.883 56.287 -0.114 0.000 1.103 54 K CB 0.680 33.124 32.500 -0.093 0.000 0.848 54 K HN -0.588 7.635 8.250 -0.126 -0.049 0.528 55 L N 0.481 121.615 121.223 -0.149 0.000 2.426 55 L HA -0.049 4.277 4.340 -0.024 0.000 0.271 55 L C 1.007 177.760 176.870 -0.194 0.000 1.169 55 L CA -0.092 54.670 54.840 -0.129 0.000 0.836 55 L CB 0.485 42.463 42.059 -0.135 0.000 1.112 55 L HN -0.793 7.282 8.230 -0.177 0.049 0.465 56 K N 2.415 122.793 120.400 -0.036 0.000 2.057 56 K HA -0.315 3.978 4.320 -0.046 0.000 0.206 56 K C 1.822 178.425 176.600 0.005 0.000 1.050 56 K CA 3.498 59.780 56.287 -0.008 0.000 0.935 56 K CB -0.018 32.520 32.500 0.063 0.000 0.715 56 K HN 0.487 8.766 8.250 0.048 0.000 0.439 57 W N -4.302 117.012 121.300 0.023 0.000 2.421 57 W HA -0.154 4.535 4.660 0.049 0.000 0.270 57 W C 0.966 177.527 176.519 0.071 0.000 1.233 57 W CA 0.842 58.212 57.345 0.042 0.000 1.226 57 W CB -1.189 28.287 29.460 0.026 0.000 1.121 57 W HN -0.215 8.182 8.180 0.361 0.000 0.579 58 I N 0.939 120.935 120.570 -0.957 0.000 2.202 58 I HA -0.600 2.993 4.170 -0.962 0.000 0.242 58 I C 1.937 177.904 176.117 -0.251 0.000 1.091 58 I CA 3.641 64.440 61.300 -0.835 0.000 1.368 58 I CB -0.562 36.928 38.000 -0.851 0.000 1.058 58 I HN -1.054 6.363 8.210 -1.083 0.143 0.410 59 Q N -0.216 119.472 119.800 -0.187 0.000 2.124 59 Q HA -0.385 3.909 4.340 -0.076 0.000 0.202 59 Q C 2.220 178.212 176.000 -0.013 0.000 0.977 59 Q CA 3.739 59.495 55.803 -0.077 0.000 0.850 59 Q CB -0.484 28.215 28.738 -0.065 0.000 0.901 59 Q HN -0.246 7.802 8.270 -0.241 0.078 0.429 60 E N -0.183 120.036 120.200 0.032 0.000 2.110 60 E HA -0.376 3.998 4.350 0.040 0.000 0.193 60 E C 2.182 178.842 176.600 0.100 0.000 0.988 60 E CA 2.974 59.420 56.400 0.076 0.000 0.804 60 E CB -0.093 29.686 29.700 0.132 0.000 0.745 60 E HN -0.342 8.027 8.360 0.023 0.005 0.458 61 Y N 0.994 121.312 120.300 0.030 0.000 2.181 61 Y HA -0.382 4.219 4.550 0.084 0.000 0.288 61 Y C 1.725 177.632 175.900 0.011 0.000 1.146 61 Y CA 3.431 61.561 58.100 0.050 0.000 1.164 61 Y CB 0.081 38.578 38.460 0.063 0.000 0.982 61 Y HN -0.402 7.929 8.280 0.232 0.088 0.515 62 L N -2.920 118.282 121.223 -0.035 0.000 2.156 62 L HA -0.455 3.781 4.340 -0.173 0.000 0.208 62 L C 2.102 178.901 176.870 -0.119 0.000 1.095 62 L CA 2.660 57.437 54.840 -0.105 0.000 0.770 62 L CB -0.354 41.687 42.059 -0.030 0.000 0.914 62 L HN -0.259 7.923 8.230 0.068 0.089 0.439 63 E N 0.174 120.327 120.200 -0.079 0.000 2.107 63 E HA -0.322 3.994 4.350 -0.057 0.000 0.191 63 E C 2.349 178.900 176.600 -0.082 0.000 0.982 63 E CA 3.338 59.702 56.400 -0.061 0.000 0.809 63 E CB -0.169 29.514 29.700 -0.028 0.000 0.756 63 E HN -0.007 8.197 8.360 -0.049 0.127 0.459 64 K N -2.179 118.155 120.400 -0.111 0.000 2.296 64 K HA -0.136 4.143 4.320 -0.069 0.000 0.200 64 K C 2.183 178.678 176.600 -0.175 0.000 1.048 64 K CA 2.222 58.440 56.287 -0.114 0.000 0.966 64 K CB -0.018 32.429 32.500 -0.088 0.000 0.754 64 K HN 0.023 8.206 8.250 -0.112 0.000 0.466 65 A N -1.894 120.764 122.820 -0.270 0.000 2.095 65 A HA -0.008 4.181 4.320 -0.218 0.000 0.212 65 A C 0.895 178.395 177.584 -0.141 0.000 1.162 65 A CA 1.882 53.765 52.037 -0.257 0.000 0.753 65 A CB -0.273 18.485 19.000 -0.404 0.000 0.840 65 A HN -0.428 7.395 8.150 -0.304 0.145 0.468 66 L N -1.587 119.567 121.223 -0.115 0.000 2.145 66 L HA -0.196 4.106 4.340 -0.063 0.000 0.201 66 L C 2.057 178.895 176.870 -0.054 0.000 1.075 66 L CA 2.148 56.946 54.840 -0.071 0.000 0.773 66 L CB 0.376 42.400 42.059 -0.059 0.000 0.936 66 L HN -0.263 7.790 8.230 -0.130 0.099 0.451 67 N N -2.052 116.616 118.700 -0.053 0.000 2.216 67 N HA -0.103 4.618 4.740 -0.031 0.000 0.183 67 N C 0.217 175.706 175.510 -0.036 0.000 1.017 67 N CA 1.643 54.670 53.050 -0.037 0.000 0.861 67 N CB 0.461 38.929 38.487 -0.031 0.000 0.986 67 N HN -0.594 7.749 8.380 -0.062 0.000 0.428 68 K N 0.000 120.373 120.400 -0.045 0.000 2.780 68 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 68 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 68 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 68 K HN 0.000 8.214 8.250 -0.060 0.000 0.543