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 2k6n_1_A DATA FIRST_RESID 10 DATA SEQUENCE MLAKLCKTIY PLADLLARPL PEGVDPLKLE IYLTDEDFEF ALDMTRDEYN DATA SEQUENCE ALPAWKQVNL KKAKGLF 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 10 M HA 0.000 4.488 4.480 0.013 0.000 0.227 10 M C 0.000 176.308 176.300 0.013 0.000 1.140 10 M CA 0.000 55.307 55.300 0.012 0.000 0.988 10 M CB 0.000 32.607 32.600 0.011 0.000 1.302 11 L N 0.184 121.414 121.223 0.012 0.000 2.102 11 L HA -0.097 4.251 4.340 0.013 0.000 0.202 11 L C 1.803 178.680 176.870 0.012 0.000 1.076 11 L CA 1.871 56.718 54.840 0.012 0.000 0.761 11 L CB -0.769 41.296 42.059 0.010 0.000 0.921 11 L HN -0.232 8.004 8.230 0.010 0.000 0.444 12 A N -0.752 122.074 122.820 0.011 0.000 1.930 12 A HA -0.117 4.209 4.320 0.010 0.000 0.217 12 A C 0.462 178.053 177.584 0.012 0.000 1.175 12 A CA 1.520 53.563 52.037 0.010 0.000 0.627 12 A CB 0.139 19.145 19.000 0.009 0.000 0.815 12 A HN -0.150 8.006 8.150 0.010 0.000 0.443 13 K N -1.699 118.709 120.400 0.013 0.000 2.156 13 K HA 0.129 4.458 4.320 0.015 0.000 0.254 13 K C -1.605 175.006 176.600 0.018 0.000 0.950 13 K CA -1.071 55.225 56.287 0.015 0.000 0.849 13 K CB 1.135 33.643 32.500 0.014 0.000 1.100 13 K HN -0.494 7.763 8.250 0.012 0.000 0.434 14 L N 1.741 122.976 121.223 0.020 0.000 2.280 14 L HA 0.198 4.553 4.340 0.025 0.000 0.287 14 L C 0.278 177.165 176.870 0.029 0.000 1.023 14 L CA -0.951 53.904 54.840 0.025 0.000 0.819 14 L CB 0.791 42.865 42.059 0.026 0.000 1.212 14 L HN 0.158 8.400 8.230 0.020 0.000 0.420 15 C N 6.612 125.931 119.300 0.032 0.000 2.322 15 C HA 0.006 4.486 4.460 0.033 0.000 0.343 15 C C -0.495 174.525 174.990 0.049 0.000 1.190 15 C CA -0.190 58.850 59.018 0.036 0.000 1.704 15 C CB -0.194 27.566 27.740 0.033 0.000 2.293 15 C HN 0.616 8.865 8.230 0.031 0.000 0.523 16 K N 7.837 128.267 120.400 0.050 0.000 2.273 16 K HA 0.068 4.426 4.320 0.064 0.000 0.287 16 K C -0.675 175.970 176.600 0.076 0.000 1.089 16 K CA -0.326 55.998 56.287 0.062 0.000 0.909 16 K CB 0.217 32.751 32.500 0.057 0.000 1.123 16 K HN 0.202 8.478 8.250 0.043 0.000 0.473 17 T N 3.622 118.238 114.554 0.104 0.000 2.792 17 T HA 0.160 4.571 4.350 0.100 0.000 0.280 17 T C -1.037 173.784 174.700 0.203 0.000 0.990 17 T CA -0.962 61.218 62.100 0.134 0.000 0.960 17 T CB 0.831 69.778 68.868 0.131 0.000 0.939 17 T HN 0.114 8.421 8.240 0.111 0.000 0.439 18 I N 6.581 127.255 120.570 0.174 0.000 2.472 18 I HA 0.019 4.393 4.170 0.152 -0.113 0.290 18 I C 0.049 176.350 176.117 0.306 0.000 1.016 18 I CA -1.739 59.676 61.300 0.192 0.000 1.348 18 I CB 0.621 38.697 38.000 0.126 0.000 1.417 18 I HN 0.238 8.524 8.210 0.127 0.000 0.521 19 Y N 7.677 127.908 120.300 -0.114 0.000 2.299 19 Y HA 0.233 4.703 4.550 -0.133 0.000 0.326 19 Y C -1.712 174.103 175.900 -0.143 0.000 1.164 19 Y CA -4.078 53.910 58.100 -0.187 0.000 1.234 19 Y CB 0.155 38.391 38.460 -0.373 0.000 1.219 19 Y HN -0.213 8.144 8.280 0.128 0.000 0.497 20 P HA 0.036 4.455 4.420 -0.001 0.000 0.257 20 P C 0.299 177.602 177.300 0.006 0.000 1.189 20 P CA 0.173 63.269 63.100 -0.007 0.000 0.780 20 P CB 0.049 31.724 31.700 -0.041 0.000 0.772 21 L N 3.668 124.911 121.223 0.034 0.000 2.054 21 L HA -0.502 3.909 4.340 0.104 -0.008 0.220 21 L C 1.785 178.694 176.870 0.064 0.000 1.081 21 L CA 3.858 58.743 54.840 0.075 0.000 0.780 21 L CB -1.858 40.266 42.059 0.108 0.000 0.893 21 L HN -0.243 8.070 8.230 0.033 -0.063 0.438 22 A N -2.201 120.638 122.820 0.033 0.000 1.845 22 A HA -0.280 4.075 4.320 0.059 0.000 0.215 22 A C 1.714 179.309 177.584 0.018 0.000 1.195 22 A CA 3.264 55.319 52.037 0.030 0.000 0.616 22 A CB -1.405 17.596 19.000 0.002 0.000 0.832 22 A HN 0.105 8.252 8.150 0.007 0.008 0.443 23 D N -2.804 117.592 120.400 -0.005 0.000 2.280 23 D HA -0.221 4.410 4.640 -0.016 0.000 0.206 23 D C 0.798 177.091 176.300 -0.011 0.000 0.988 23 D CA 2.839 56.828 54.000 -0.018 0.000 0.886 23 D CB -0.215 40.559 40.800 -0.044 0.000 0.914 23 D HN 0.196 8.558 8.370 -0.014 0.000 0.473 24 L N -7.704 113.520 121.223 0.001 0.000 2.717 24 L HA 0.426 4.768 4.340 0.003 0.000 0.239 24 L C 1.506 178.413 176.870 0.062 0.000 1.086 24 L CA 0.248 55.094 54.840 0.010 0.000 0.897 24 L CB 0.312 42.332 42.059 -0.064 0.000 1.214 24 L HN -0.827 7.234 8.230 0.010 0.175 0.508 25 L N -0.429 120.839 121.223 0.075 0.000 2.450 25 L HA -0.253 4.152 4.340 0.108 0.000 0.224 25 L C -0.660 176.251 176.870 0.069 0.000 1.149 25 L CA 1.007 55.902 54.840 0.090 0.000 0.816 25 L CB -0.106 42.015 42.059 0.104 0.000 0.932 25 L HN 0.229 8.288 8.230 0.064 0.210 0.449 26 A N -5.921 116.929 122.820 0.051 0.000 2.130 26 A HA 0.019 4.363 4.320 0.040 0.000 0.228 26 A C -2.162 175.438 177.584 0.027 0.000 2.820 26 A CA 0.053 52.114 52.037 0.040 0.000 1.926 26 A CB -0.537 18.488 19.000 0.043 0.000 0.309 26 A HN -0.832 7.273 8.150 0.044 0.072 0.825 27 R N -0.434 120.077 120.500 0.020 0.000 2.643 27 R HA 0.403 4.748 4.340 0.008 0.000 0.269 27 R C -2.924 173.376 176.300 0.001 0.000 1.037 27 R CA -2.960 53.145 56.100 0.007 0.000 0.894 27 R CB 1.866 32.166 30.300 0.001 0.000 1.238 27 R HN -0.351 7.933 8.270 0.023 0.000 0.459 28 P HA -0.117 4.302 4.420 -0.003 0.000 0.180 28 P C -1.105 176.185 177.300 -0.016 0.000 1.169 28 P CA 0.405 63.501 63.100 -0.008 0.000 1.228 28 P CB -1.658 30.035 31.700 -0.011 0.000 1.668 29 L N 0.458 121.675 121.223 -0.010 0.000 2.464 29 L HA 0.170 4.525 4.340 -0.033 -0.035 0.264 29 L C -0.964 175.903 176.870 -0.005 0.000 1.199 29 L CA -2.281 52.549 54.840 -0.016 0.000 0.818 29 L CB -2.020 40.031 42.059 -0.013 0.000 1.102 29 L HN -0.210 7.996 8.230 -0.002 0.024 0.473 30 P HA 0.032 4.440 4.420 -0.019 0.000 0.310 30 P C -0.785 176.562 177.300 0.078 0.000 1.309 30 P CA -0.148 62.963 63.100 0.019 0.000 0.753 30 P CB 0.872 32.551 31.700 -0.036 0.000 1.491 31 E N -0.915 119.355 120.200 0.117 0.000 2.256 31 E HA -0.087 4.299 4.350 0.060 0.000 0.198 31 E C 1.478 178.145 176.600 0.113 0.000 0.908 31 E CA 1.144 57.598 56.400 0.090 0.000 0.915 31 E CB 0.602 30.336 29.700 0.057 0.000 0.890 31 E HN 0.246 8.682 8.360 0.127 0.000 0.484 32 G N -0.438 108.501 108.800 0.230 0.000 2.517 32 G HA2 -0.271 3.724 3.960 0.057 0.000 0.222 32 G HA3 -0.271 3.830 3.960 0.235 0.000 0.222 32 G C 0.091 174.872 174.900 -0.197 0.000 1.109 32 G CA 0.996 46.152 45.100 0.094 0.000 0.746 32 G HN 0.081 8.565 8.290 0.324 0.000 0.576 33 V N 3.221 123.013 119.914 -0.203 0.000 2.397 33 V HA -0.198 3.664 4.120 -0.430 0.000 0.262 33 V C -1.401 174.733 176.094 0.065 0.000 1.047 33 V CA 0.160 62.275 62.300 -0.309 0.000 1.003 33 V CB 0.562 32.124 31.823 -0.434 0.000 1.037 33 V HN -0.483 7.762 8.190 0.151 0.036 0.480 34 D N 8.565 129.087 120.400 0.203 0.000 2.264 34 D HA 0.289 4.950 4.640 0.035 0.000 0.250 34 D C -0.680 175.648 176.300 0.047 0.000 1.113 34 D CA -2.460 51.581 54.000 0.068 0.000 0.871 34 D CB 0.428 41.220 40.800 -0.014 0.000 1.167 34 D HN -0.441 8.140 8.370 0.352 0.000 0.447 35 P HA -0.054 4.356 4.420 -0.018 0.000 0.218 35 P C 0.749 177.901 177.300 -0.246 0.000 1.152 35 P CA 1.872 64.929 63.100 -0.072 0.000 0.826 35 P CB 0.495 32.171 31.700 -0.040 0.000 0.790 36 L N -7.234 113.834 121.223 -0.259 0.000 2.261 36 L HA -0.069 4.062 4.340 -0.349 0.000 0.216 36 L C -0.500 175.815 176.870 -0.925 0.000 1.114 36 L CA 1.902 56.505 54.840 -0.394 0.000 0.777 36 L CB -1.149 40.788 42.059 -0.204 0.000 0.910 36 L HN -0.145 7.987 8.230 -0.163 0.000 0.440 37 K N -3.542 116.384 120.400 -0.790 0.000 2.651 37 K HA 0.145 3.143 4.320 -2.202 0.000 0.259 37 K C -1.683 174.564 176.600 -0.589 0.000 1.017 37 K CA -0.579 55.129 56.287 -0.965 0.000 0.897 37 K CB 1.783 34.087 32.500 -0.327 0.000 1.262 37 K HN -1.085 6.848 8.250 -0.466 0.038 0.460 38 L N 2.966 123.855 121.223 -0.556 0.000 2.375 38 L HA 0.157 3.286 4.340 -2.018 0.000 0.215 38 L C 1.574 177.803 176.870 -1.068 0.000 1.108 38 L CA 2.129 56.329 54.840 -1.067 0.000 0.830 38 L CB 0.238 42.073 42.059 -0.372 0.000 0.959 38 L HN 0.604 8.608 8.230 -0.377 0.000 0.457 39 E N -1.342 118.621 120.200 -0.396 0.000 2.510 39 E HA -0.251 3.562 4.350 -0.895 0.000 0.202 39 E C 0.296 176.713 176.600 -0.304 0.000 1.072 39 E CA 2.231 58.389 56.400 -0.403 0.000 0.883 39 E CB -0.953 28.861 29.700 0.191 0.000 0.818 39 E HN 0.500 8.846 8.360 -0.024 0.000 0.548 40 I N -7.569 112.802 120.570 -0.332 0.000 3.883 40 I HA 0.167 4.349 4.170 0.019 0.000 0.326 40 I C -1.054 174.990 176.117 -0.123 0.000 1.283 40 I CA -0.386 60.834 61.300 -0.134 0.000 1.161 40 I CB 0.023 37.977 38.000 -0.077 0.000 1.012 40 I HN -0.789 7.029 8.210 -0.510 0.085 0.421 41 Y N -5.758 114.440 120.300 -0.169 0.000 2.738 41 Y HA 0.387 4.835 4.550 -0.170 0.000 0.249 41 Y C -2.703 173.086 175.900 -0.185 0.000 1.157 41 Y CA -3.948 54.023 58.100 -0.214 0.000 1.189 41 Y CB -0.544 37.695 38.460 -0.368 0.000 1.262 41 Y HN -0.463 7.346 8.280 -0.690 0.058 0.554 42 L N -5.719 115.499 121.223 -0.009 0.000 2.385 42 L HA 0.447 4.847 4.340 0.101 0.000 0.273 42 L C -0.884 176.002 176.870 0.027 0.000 0.990 42 L CA -1.167 53.650 54.840 -0.039 0.000 0.821 42 L CB 2.504 44.428 42.059 -0.226 0.000 1.279 42 L HN -1.084 7.007 8.230 -0.230 0.000 0.412 43 T N 1.054 115.687 114.554 0.132 0.000 2.882 43 T HA 0.043 4.551 4.350 0.264 0.000 0.287 43 T C 0.957 175.812 174.700 0.258 0.000 1.014 43 T CA -1.369 60.855 62.100 0.205 0.000 1.049 43 T CB 2.177 71.121 68.868 0.127 0.000 1.001 43 T HN 0.005 8.308 8.240 0.106 0.000 0.525 44 D N 5.125 125.664 120.400 0.231 0.000 2.345 44 D HA -0.392 4.347 4.640 0.166 0.000 0.190 44 D C 1.393 177.787 176.300 0.156 0.000 1.024 44 D CA 3.641 57.735 54.000 0.158 0.000 0.893 44 D CB -0.742 40.090 40.800 0.052 0.000 0.907 44 D HN 0.494 8.978 8.370 0.190 0.000 0.452 45 E N -0.188 120.087 120.200 0.126 0.000 2.028 45 E HA -0.332 4.080 4.350 0.104 0.000 0.191 45 E C 2.131 178.817 176.600 0.143 0.000 0.988 45 E CA 2.734 59.200 56.400 0.109 0.000 0.799 45 E CB -0.303 29.437 29.700 0.067 0.000 0.755 45 E HN -0.593 7.811 8.360 0.114 0.024 0.447 46 D N -0.445 120.033 120.400 0.130 0.000 2.144 46 D HA -0.204 4.515 4.640 0.131 0.000 0.200 46 D C 2.319 178.697 176.300 0.129 0.000 0.978 46 D CA 2.778 56.850 54.000 0.119 0.000 0.833 46 D CB -0.059 40.786 40.800 0.075 0.000 0.961 46 D HN -0.187 8.187 8.370 0.120 0.068 0.470 47 F N 0.205 120.177 119.950 0.036 0.000 2.134 47 F HA -0.304 4.191 4.527 -0.052 0.000 0.299 47 F C 2.514 178.280 175.800 -0.056 0.000 1.097 47 F CA 3.520 61.493 58.000 -0.045 0.000 1.264 47 F CB 0.137 39.076 39.000 -0.102 0.000 1.001 47 F HN 0.687 8.925 8.300 0.255 0.214 0.479 48 E N -0.109 120.221 120.200 0.217 0.000 2.072 48 E HA -0.350 4.039 4.350 0.065 0.000 0.191 48 E C 2.629 179.308 176.600 0.133 0.000 0.985 48 E CA 3.382 59.859 56.400 0.127 0.000 0.801 48 E CB -0.052 29.717 29.700 0.116 0.000 0.750 48 E HN 0.605 8.875 8.360 0.228 0.227 0.452 49 F N -2.401 117.574 119.950 0.041 0.000 2.664 49 F HA -0.131 4.411 4.527 0.025 0.000 0.296 49 F C -0.439 175.378 175.800 0.028 0.000 1.125 49 F CA 1.742 59.760 58.000 0.029 0.000 1.444 49 F CB 0.650 39.666 39.000 0.027 0.000 1.114 49 F HN -0.230 8.259 8.300 0.314 0.000 0.576 50 A N -2.087 120.824 122.820 0.151 0.000 1.963 50 A HA 0.094 4.471 4.320 0.095 0.000 0.207 50 A C -0.205 177.397 177.584 0.031 0.000 1.243 50 A CA 1.579 53.664 52.037 0.081 0.000 0.728 50 A CB 1.074 20.105 19.000 0.052 0.000 0.895 50 A HN 0.030 8.050 8.150 0.171 0.233 0.467 51 L N -6.119 115.132 121.223 0.046 0.000 2.920 51 L HA 0.205 4.578 4.340 0.054 0.000 0.257 51 L C -1.298 175.566 176.870 -0.011 0.000 1.150 51 L CA -0.123 54.742 54.840 0.042 0.000 0.959 51 L CB 2.356 44.450 42.059 0.057 0.000 1.321 51 L HN 0.036 8.184 8.230 0.085 0.132 0.555 52 D N -5.221 115.174 120.400 -0.008 0.000 3.079 52 D HA -0.365 4.386 4.640 -0.019 -0.122 0.214 52 D C -0.490 175.753 176.300 -0.095 0.000 1.145 52 D CA 2.122 56.099 54.000 -0.038 0.000 0.958 52 D CB -1.420 39.355 40.800 -0.041 0.000 1.117 52 D HN 0.238 8.474 8.370 0.034 0.155 0.416 53 M N -2.933 116.539 119.600 -0.212 0.000 2.642 53 M HA 0.261 4.583 4.480 -0.264 0.000 0.274 53 M C -1.828 174.111 176.300 -0.602 0.000 1.052 53 M CA -1.169 53.865 55.300 -0.443 0.000 0.955 53 M CB 3.704 35.782 32.600 -0.869 0.000 1.638 53 M HN -0.737 7.410 8.290 -0.133 0.064 0.539 54 T N -6.031 107.974 114.554 -0.915 0.000 2.906 54 T HA 0.279 4.029 4.350 -1.000 0.000 0.295 54 T C 0.521 174.335 174.700 -1.477 0.000 1.075 54 T CA -2.458 59.029 62.100 -1.022 0.000 1.005 54 T CB 3.156 71.772 68.868 -0.420 0.000 1.136 54 T HN -0.327 7.439 8.240 -0.789 0.000 0.498 55 R N 2.048 121.852 120.500 -1.160 0.000 2.152 55 R HA -0.300 3.773 4.340 -0.446 0.000 0.232 55 R C 0.393 176.569 176.300 -0.206 0.000 1.117 55 R CA 3.763 59.614 56.100 -0.415 0.000 0.981 55 R CB 0.060 30.468 30.300 0.179 0.000 0.870 55 R HN 0.643 8.504 8.270 -0.682 0.000 0.451 56 D N -4.167 116.106 120.400 -0.210 0.000 2.350 56 D HA 0.013 4.616 4.640 -0.062 0.000 0.213 56 D C 0.151 176.384 176.300 -0.112 0.000 1.031 56 D CA 1.685 55.619 54.000 -0.110 0.000 0.861 56 D CB -0.563 40.190 40.800 -0.078 0.000 0.926 56 D HN -0.392 7.787 8.370 -0.269 0.029 0.520 57 E N -0.215 119.877 120.200 -0.180 0.000 2.094 57 E HA -0.086 4.223 4.350 -0.069 0.000 0.193 57 E C 1.778 178.391 176.600 0.022 0.000 0.950 57 E CA 2.098 58.439 56.400 -0.097 0.000 0.842 57 E CB 0.687 30.299 29.700 -0.146 0.000 0.816 57 E HN -0.489 7.467 8.360 -0.323 0.210 0.465 58 Y N -2.250 117.896 120.300 -0.257 0.000 2.274 58 Y HA -0.225 4.232 4.550 -0.155 0.000 0.290 58 Y C 1.391 177.228 175.900 -0.105 0.000 1.145 58 Y CA 2.669 60.666 58.100 -0.171 0.000 1.203 58 Y CB -0.239 38.138 38.460 -0.139 0.000 0.984 58 Y HN 0.192 8.386 8.280 -0.143 0.000 0.533 59 N N -2.690 116.045 118.700 0.059 0.000 2.192 59 N HA -0.311 4.464 4.740 0.058 0.000 0.188 59 N C 0.481 175.992 175.510 0.002 0.000 1.013 59 N CA 2.342 55.411 53.050 0.032 0.000 0.863 59 N CB 0.300 38.794 38.487 0.011 0.000 0.990 59 N HN -0.593 7.770 8.380 0.008 0.022 0.430 60 A N -2.517 120.294 122.820 -0.014 0.000 2.055 60 A HA 0.138 4.445 4.320 -0.022 0.000 0.205 60 A C 0.316 177.868 177.584 -0.054 0.000 1.235 60 A CA 0.051 52.071 52.037 -0.028 0.000 0.822 60 A CB 1.328 20.312 19.000 -0.026 0.000 0.903 60 A HN -0.542 7.454 8.150 -0.010 0.147 0.473 61 L N 0.020 121.198 121.223 -0.076 0.000 2.473 61 L HA -0.096 4.176 4.340 -0.114 0.000 0.265 61 L C -2.234 174.522 176.870 -0.190 0.000 1.243 61 L CA -0.502 54.252 54.840 -0.143 0.000 0.822 61 L CB -0.387 41.553 42.059 -0.197 0.000 1.101 61 L HN -0.589 7.539 8.230 -0.047 0.073 0.507 62 P HA -0.102 4.250 4.420 -0.113 0.000 0.270 62 P C -0.632 176.506 177.300 -0.271 0.000 1.221 62 P CA 0.012 62.986 63.100 -0.210 0.000 0.788 62 P CB 0.574 32.115 31.700 -0.264 0.000 0.904 63 A N -0.742 121.988 122.820 -0.150 0.000 2.081 63 A HA -0.012 4.358 4.320 -0.192 -0.165 0.214 63 A C 1.350 178.847 177.584 -0.145 0.000 1.158 63 A CA 2.199 54.155 52.037 -0.135 0.000 0.724 63 A CB 0.045 19.029 19.000 -0.026 0.000 0.826 63 A HN 0.375 8.488 8.150 -0.062 0.000 0.463 64 W N -2.591 118.605 121.300 -0.174 0.000 2.580 64 W HA 0.030 4.580 4.660 -0.184 0.000 0.287 64 W C 0.515 176.912 176.519 -0.204 0.000 1.175 64 W CA 2.096 59.339 57.345 -0.170 0.000 1.409 64 W CB -0.054 29.341 29.460 -0.109 0.000 1.101 64 W HN -0.211 7.980 8.180 0.019 0.000 0.558 65 K N 0.856 120.169 120.400 -1.811 0.000 2.057 65 K HA -0.456 2.184 4.320 -2.800 0.000 0.207 65 K C 1.713 177.682 176.600 -1.052 0.000 1.049 65 K CA 4.353 59.532 56.287 -1.847 0.000 0.931 65 K CB -0.460 31.342 32.500 -1.163 0.000 0.714 65 K HN 0.137 7.573 8.250 -1.357 0.000 0.440 66 Q N -2.356 116.890 119.800 -0.924 0.000 2.084 66 Q HA -0.333 3.069 4.340 -1.564 0.000 0.202 66 Q C 1.843 177.396 176.000 -0.745 0.000 0.978 66 Q CA 2.924 58.005 55.803 -1.203 0.000 0.844 66 Q CB -0.628 27.348 28.738 -1.270 0.000 0.898 66 Q HN -0.593 7.189 8.270 -0.812 0.000 0.426 67 V N 1.504 121.051 119.914 -0.612 0.000 2.358 67 V HA -0.481 3.206 4.120 -0.722 0.000 0.246 67 V C 1.760 177.664 176.094 -0.318 0.000 1.047 67 V CA 2.800 64.767 62.300 -0.555 0.000 1.035 67 V CB -0.647 30.873 31.823 -0.506 0.000 0.658 67 V HN -0.695 7.057 8.190 -0.593 0.082 0.452 68 N N -0.137 118.350 118.700 -0.355 0.000 2.096 68 N HA -0.354 4.442 4.740 0.093 0.000 0.195 68 N C 2.649 178.092 175.510 -0.111 0.000 1.017 68 N CA 3.181 56.111 53.050 -0.200 0.000 0.870 68 N CB -0.163 37.940 38.487 -0.639 0.000 1.024 68 N HN 0.576 8.388 8.380 -0.587 0.215 0.434 69 L N -1.305 119.834 121.223 -0.140 0.000 2.044 69 L HA -0.227 4.109 4.340 -0.007 0.000 0.205 69 L C 1.698 178.591 176.870 0.038 0.000 1.075 69 L CA 2.549 57.387 54.840 -0.004 0.000 0.747 69 L CB -0.869 41.262 42.059 0.120 0.000 0.903 69 L HN -0.556 7.508 8.230 -0.256 0.012 0.435 70 K N -0.200 120.220 120.400 0.033 0.000 2.059 70 K HA -0.454 3.937 4.320 0.118 0.000 0.212 70 K C 2.779 179.433 176.600 0.089 0.000 1.050 70 K CA 3.998 60.331 56.287 0.077 0.000 0.927 70 K CB -0.365 32.153 32.500 0.030 0.000 0.714 70 K HN -0.665 7.502 8.250 -0.022 0.070 0.447 71 K N -2.128 118.310 120.400 0.063 0.000 2.097 71 K HA -0.301 4.086 4.320 0.113 0.000 0.206 71 K C 2.550 179.189 176.600 0.064 0.000 1.049 71 K CA 2.695 59.033 56.287 0.084 0.000 0.933 71 K CB -0.240 32.310 32.500 0.084 0.000 0.717 71 K HN -0.396 7.862 8.250 0.011 -0.001 0.442 72 A N -0.551 122.297 122.820 0.047 0.000 1.940 72 A HA -0.163 4.179 4.320 0.036 0.000 0.219 72 A C 1.725 179.326 177.584 0.029 0.000 1.176 72 A CA 2.648 54.706 52.037 0.034 0.000 0.631 72 A CB -0.492 18.521 19.000 0.021 0.000 0.814 72 A HN -0.583 7.474 8.150 0.038 0.116 0.446 73 K N -3.036 117.385 120.400 0.035 0.000 2.284 73 K HA 0.010 4.334 4.320 0.007 0.000 0.198 73 K C 0.382 177.012 176.600 0.049 0.000 1.048 73 K CA -0.060 56.243 56.287 0.028 0.000 0.987 73 K CB 1.071 33.585 32.500 0.024 0.000 0.800 73 K HN -0.119 8.056 8.250 0.046 0.103 0.486 74 G N -2.823 106.019 108.800 0.070 0.000 2.135 74 G HA2 -0.320 3.691 3.960 0.085 0.000 0.183 74 G HA3 -0.320 3.681 3.960 0.069 0.000 0.183 74 G C -0.366 174.595 174.900 0.103 0.000 1.004 74 G CA 0.236 45.385 45.100 0.081 0.000 0.677 74 G HN -0.005 8.129 8.290 0.075 0.202 0.512 75 L N -0.958 120.341 121.223 0.127 0.000 1.984 75 L HA -0.015 4.398 4.340 0.122 0.000 0.207 75 L C 0.459 177.438 176.870 0.181 0.000 1.111 75 L CA 1.525 56.453 54.840 0.146 0.000 0.770 75 L CB 0.549 42.693 42.059 0.143 0.000 0.900 75 L HN -0.257 7.952 8.230 0.124 0.095 0.441 76 F N 0.000 119.956 119.950 0.010 0.000 2.286 76 F HA 0.000 4.521 4.527 -0.010 0.000 0.279 76 F CA 0.000 58.006 58.000 0.009 0.000 1.383 76 F CB 0.000 39.011 39.000 0.019 0.000 1.145 76 F HN 0.000 8.575 8.300 0.458 0.000 0.574