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 2k6m_1_S 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 4.487 4.480 0.012 0.000 0.227 10 M C 0.000 176.306 176.300 0.011 0.000 1.140 10 M CA 0.000 55.306 55.300 0.011 0.000 0.988 10 M CB 0.000 32.606 32.600 0.010 0.000 1.302 11 L N -0.426 120.802 121.223 0.009 0.000 2.249 11 L HA 0.038 4.384 4.340 0.009 0.000 0.207 11 L C 1.460 178.335 176.870 0.009 0.000 1.090 11 L CA 1.278 56.123 54.840 0.009 0.000 0.802 11 L CB -0.190 41.873 42.059 0.008 0.000 0.947 11 L HN -0.147 8.088 8.230 0.008 0.000 0.453 12 A N -0.830 121.995 122.820 0.008 0.000 1.911 12 A HA 0.014 4.338 4.320 0.008 0.000 0.212 12 A C 0.392 177.981 177.584 0.009 0.000 1.189 12 A CA 1.103 53.144 52.037 0.008 0.000 0.639 12 A CB 0.438 19.442 19.000 0.007 0.000 0.839 12 A HN -0.214 7.941 8.150 0.008 0.000 0.449 13 K N -1.121 119.285 120.400 0.010 0.000 2.259 13 K HA 0.234 4.561 4.320 0.011 0.000 0.252 13 K C -1.837 174.771 176.600 0.013 0.000 0.936 13 K CA -0.998 55.296 56.287 0.011 0.000 0.810 13 K CB 1.642 34.149 32.500 0.011 0.000 1.143 13 K HN -0.410 7.846 8.250 0.010 0.000 0.427 14 L N -0.614 120.618 121.223 0.015 0.000 2.421 14 L HA 0.056 4.406 4.340 0.017 0.000 0.263 14 L C 0.898 177.780 176.870 0.020 0.000 1.122 14 L CA -0.205 54.645 54.840 0.018 0.000 0.804 14 L CB 0.968 43.038 42.059 0.019 0.000 1.150 14 L HN 0.031 8.270 8.230 0.015 0.000 0.457 15 C N 2.429 121.743 119.300 0.023 0.000 2.442 15 C HA 0.168 4.644 4.460 0.027 0.000 0.335 15 C C -1.044 173.966 174.990 0.032 0.000 1.134 15 C CA -0.652 58.382 59.018 0.027 0.000 1.344 15 C CB 0.246 28.000 27.740 0.025 0.000 1.956 15 C HN 0.162 8.405 8.230 0.022 0.000 0.438 16 K N 5.760 126.182 120.400 0.037 0.000 2.221 16 K HA 0.274 4.617 4.320 0.039 0.000 0.243 16 K C -0.924 175.710 176.600 0.055 0.000 0.968 16 K CA -0.608 55.704 56.287 0.042 0.000 0.846 16 K CB 1.579 34.104 32.500 0.041 0.000 1.141 16 K HN 0.114 8.386 8.250 0.036 0.000 0.434 17 T N -0.032 114.563 114.554 0.070 0.000 2.881 17 T HA 0.139 4.542 4.350 0.088 0.000 0.290 17 T C -0.879 173.902 174.700 0.134 0.000 1.000 17 T CA -0.616 61.549 62.100 0.109 0.000 0.978 17 T CB 0.997 69.952 68.868 0.145 0.000 0.997 17 T HN 0.069 8.343 8.240 0.056 0.000 0.443 18 I N 5.300 125.953 120.570 0.138 0.000 2.532 18 I HA 0.055 4.279 4.170 0.090 0.000 0.292 18 I C -0.381 175.910 176.117 0.290 0.000 1.014 18 I CA -1.257 60.130 61.300 0.146 0.000 1.340 18 I CB 0.603 38.662 38.000 0.098 0.000 1.422 18 I HN 0.159 8.435 8.210 0.111 0.000 0.528 19 Y N 7.671 127.906 120.300 -0.108 0.000 2.334 19 Y HA 0.280 4.745 4.550 -0.141 0.000 0.328 19 Y C -1.893 173.907 175.900 -0.167 0.000 1.130 19 Y CA -3.965 54.019 58.100 -0.194 0.000 1.163 19 Y CB 0.673 38.900 38.460 -0.388 0.000 1.207 19 Y HN -0.113 8.235 8.280 0.113 0.000 0.471 20 P HA -0.043 4.356 4.420 -0.035 0.000 0.255 20 P C 0.596 177.874 177.300 -0.035 0.000 1.173 20 P CA 0.264 63.337 63.100 -0.046 0.000 0.780 20 P CB 0.033 31.685 31.700 -0.080 0.000 0.758 21 L N 2.735 123.952 121.223 -0.011 0.000 2.103 21 L HA -0.466 3.982 4.340 0.052 -0.077 0.215 21 L C 1.604 178.487 176.870 0.021 0.000 1.080 21 L CA 3.218 58.072 54.840 0.023 0.000 0.764 21 L CB -1.174 40.903 42.059 0.031 0.000 0.890 21 L HN -0.001 8.220 8.230 -0.015 0.000 0.435 22 A N -1.965 120.851 122.820 -0.007 0.000 1.865 22 A HA -0.365 3.966 4.320 0.018 0.000 0.217 22 A C 2.389 179.969 177.584 -0.007 0.000 1.191 22 A CA 2.901 54.936 52.037 -0.003 0.000 0.623 22 A CB -1.124 17.864 19.000 -0.021 0.000 0.826 22 A HN 0.014 8.127 8.150 -0.025 0.022 0.444 23 D N -0.392 119.987 120.400 -0.036 0.000 2.133 23 D HA -0.277 4.413 4.640 -0.041 -0.074 0.195 23 D C 2.142 178.423 176.300 -0.032 0.000 0.997 23 D CA 3.791 57.761 54.000 -0.050 0.000 0.840 23 D CB -0.094 40.651 40.800 -0.092 0.000 0.947 23 D HN -0.295 8.046 8.370 -0.048 0.000 0.452 24 L N -6.098 115.110 121.223 -0.026 0.000 2.492 24 L HA 0.073 4.447 4.340 0.056 0.000 0.223 24 L C 0.570 177.497 176.870 0.096 0.000 1.132 24 L CA 1.374 56.251 54.840 0.061 0.000 0.850 24 L CB -0.012 42.163 42.059 0.192 0.000 0.966 24 L HN -0.832 7.293 8.230 -0.040 0.081 0.454 25 L N -1.172 120.092 121.223 0.069 0.000 2.912 25 L HA 0.185 4.580 4.340 0.091 0.000 0.240 25 L C -0.692 176.212 176.870 0.056 0.000 1.262 25 L CA -1.551 53.335 54.840 0.076 0.000 1.058 25 L CB -0.857 41.255 42.059 0.088 0.000 1.383 25 L HN -0.318 7.746 8.230 0.045 0.193 0.512 26 A N -1.340 121.505 122.820 0.042 0.000 3.952 26 A HA -0.143 4.194 4.320 0.029 0.000 0.215 26 A C -1.577 176.017 177.584 0.017 0.000 1.243 26 A CA 0.619 52.674 52.037 0.031 0.000 0.859 26 A CB -2.007 17.014 19.000 0.036 0.000 0.970 26 A HN -0.355 7.733 8.150 0.043 0.087 0.538 27 R N -0.828 119.675 120.500 0.006 0.000 2.566 27 R HA 0.302 4.640 4.340 -0.004 0.000 0.271 27 R C -3.038 173.251 176.300 -0.018 0.000 1.071 27 R CA -2.726 53.370 56.100 -0.007 0.000 0.915 27 R CB 1.913 32.205 30.300 -0.013 0.000 1.228 27 R HN -0.608 7.667 8.270 0.008 0.000 0.449 28 P HA -0.158 4.251 4.420 -0.019 0.000 0.170 28 P C -1.280 175.995 177.300 -0.041 0.000 0.837 28 P CA 0.799 63.883 63.100 -0.026 0.000 1.279 28 P CB -0.646 31.037 31.700 -0.028 0.000 1.424 29 L N -0.203 120.998 121.223 -0.036 0.000 2.453 29 L HA 0.349 4.914 4.340 -0.076 -0.271 0.261 29 L C -0.446 176.400 176.870 -0.041 0.000 1.179 29 L CA -3.214 51.596 54.840 -0.052 0.000 0.813 29 L CB -0.667 41.363 42.059 -0.048 0.000 1.110 29 L HN -0.709 7.504 8.230 -0.024 0.003 0.466 30 P HA 0.152 4.547 4.420 -0.042 0.000 0.333 30 P C -0.819 176.514 177.300 0.055 0.000 1.315 30 P CA -0.620 62.465 63.100 -0.025 0.000 0.746 30 P CB 1.056 32.681 31.700 -0.126 0.000 1.575 31 E N -0.258 119.994 120.200 0.088 0.000 2.127 31 E HA -0.158 4.229 4.350 0.062 0.000 0.191 31 E C 1.360 178.042 176.600 0.136 0.000 0.964 31 E CA 1.182 57.636 56.400 0.089 0.000 0.832 31 E CB 0.096 29.830 29.700 0.058 0.000 0.790 31 E HN 0.300 8.701 8.360 0.069 0.000 0.465 32 G N -0.780 108.187 108.800 0.278 0.000 2.517 32 G HA2 -0.258 3.741 3.960 0.065 0.000 0.222 32 G HA3 -0.258 3.876 3.960 0.290 0.000 0.222 32 G C -0.050 174.766 174.900 -0.141 0.000 1.109 32 G CA 0.957 46.145 45.100 0.146 0.000 0.746 32 G HN 0.128 8.623 8.290 0.343 0.000 0.576 33 V N 2.761 122.666 119.914 -0.014 0.000 2.397 33 V HA -0.221 3.771 4.120 -0.214 0.000 0.262 33 V C -1.529 174.659 176.094 0.157 0.000 1.047 33 V CA 0.121 62.349 62.300 -0.121 0.000 1.003 33 V CB 0.605 32.252 31.823 -0.294 0.000 1.037 33 V HN -0.496 7.825 8.190 0.283 0.039 0.480 34 D N 9.100 129.658 120.400 0.264 0.000 2.295 34 D HA 0.278 4.952 4.640 0.056 0.000 0.248 34 D C -0.339 175.972 176.300 0.020 0.000 1.154 34 D CA -2.050 52.002 54.000 0.086 0.000 0.857 34 D CB 0.642 41.445 40.800 0.006 0.000 1.117 34 D HN -0.271 8.339 8.370 0.400 0.000 0.468 35 P HA -0.212 4.147 4.420 -0.101 0.000 0.216 35 P C -0.016 177.088 177.300 -0.326 0.000 1.150 35 P CA 1.984 65.009 63.100 -0.125 0.000 0.837 35 P CB 0.385 32.047 31.700 -0.064 0.000 0.786 36 L N -9.671 111.409 121.223 -0.238 0.000 2.395 36 L HA 0.093 4.287 4.340 -0.244 0.000 0.218 36 L C -0.344 176.309 176.870 -0.360 0.000 1.130 36 L CA 0.947 55.649 54.840 -0.231 0.000 0.826 36 L CB -0.814 41.221 42.059 -0.039 0.000 0.941 36 L HN -0.295 7.837 8.230 -0.133 0.018 0.451 37 K N -1.647 118.502 120.400 -0.418 0.000 2.756 37 K HA 0.198 4.509 4.320 -0.015 0.000 0.218 37 K C -1.379 174.832 176.600 -0.648 0.000 1.057 37 K CA -1.254 54.855 56.287 -0.296 0.000 1.056 37 K CB 0.677 33.138 32.500 -0.065 0.000 1.235 37 K HN -0.649 7.231 8.250 -0.348 0.161 0.547 38 L N 1.337 122.037 121.223 -0.872 0.000 2.130 38 L HA -0.121 2.369 4.340 -3.082 0.000 0.200 38 L C 1.570 177.801 176.870 -1.065 0.000 1.075 38 L CA 2.336 56.316 54.840 -1.432 0.000 0.768 38 L CB 0.121 41.832 42.059 -0.581 0.000 0.933 38 L HN 0.081 7.688 8.230 -1.038 0.000 0.451 39 E N 0.055 120.078 120.200 -0.295 0.000 2.233 39 E HA -0.435 3.481 4.350 -0.723 0.000 0.199 39 E C 1.450 177.749 176.600 -0.501 0.000 1.004 39 E CA 2.804 58.959 56.400 -0.408 0.000 0.819 39 E CB -1.231 28.566 29.700 0.162 0.000 0.738 39 E HN 0.402 8.869 8.360 0.180 0.000 0.478 40 I N -4.872 115.530 120.570 -0.280 0.000 2.928 40 I HA -0.156 4.057 4.170 0.073 0.000 0.266 40 I C -0.038 176.010 176.117 -0.115 0.000 1.234 40 I CA 1.645 62.881 61.300 -0.107 0.000 1.483 40 I CB -0.224 37.739 38.000 -0.061 0.000 1.097 40 I HN -0.421 7.560 8.210 -0.307 0.045 0.455 41 Y N -4.947 115.248 120.300 -0.176 0.000 2.751 41 Y HA 0.420 4.864 4.550 -0.175 0.000 0.289 41 Y C -2.268 173.521 175.900 -0.186 0.000 1.110 41 Y CA -4.031 53.944 58.100 -0.208 0.000 1.251 41 Y CB -1.306 36.963 38.460 -0.318 0.000 1.178 41 Y HN 0.139 7.819 8.280 -0.711 0.173 0.540 42 L N -4.310 116.894 121.223 -0.033 0.000 2.439 42 L HA 0.603 4.975 4.340 0.053 0.000 0.270 42 L C -0.767 176.086 176.870 -0.028 0.000 0.972 42 L CA -0.823 53.973 54.840 -0.073 0.000 0.836 42 L CB 2.463 44.397 42.059 -0.209 0.000 1.255 42 L HN -1.086 6.945 8.230 -0.216 0.069 0.404 43 T N -1.115 113.495 114.554 0.093 0.000 2.856 43 T HA -0.047 4.431 4.350 0.214 0.000 0.306 43 T C 1.190 176.034 174.700 0.240 0.000 1.062 43 T CA -0.751 61.450 62.100 0.169 0.000 1.083 43 T CB 1.299 70.229 68.868 0.104 0.000 0.984 43 T HN -0.150 8.134 8.240 0.074 0.000 0.542 44 D N 0.700 121.240 120.400 0.233 0.000 2.286 44 D HA -0.558 4.207 4.640 0.208 0.000 0.195 44 D C 1.561 177.959 176.300 0.165 0.000 1.012 44 D CA 3.674 57.779 54.000 0.175 0.000 0.901 44 D CB -0.618 40.219 40.800 0.061 0.000 0.903 44 D HN 0.680 9.165 8.370 0.191 0.000 0.451 45 E N 0.926 121.204 120.200 0.130 0.000 2.015 45 E HA -0.356 4.065 4.350 0.119 0.000 0.191 45 E C 1.625 178.318 176.600 0.155 0.000 0.991 45 E CA 3.172 59.640 56.400 0.113 0.000 0.802 45 E CB -0.528 29.205 29.700 0.055 0.000 0.759 45 E HN -0.192 8.201 8.360 0.114 0.035 0.447 46 D N -0.519 119.954 120.400 0.122 0.000 2.178 46 D HA -0.202 4.513 4.640 0.125 0.000 0.202 46 D C 2.325 178.715 176.300 0.151 0.000 0.974 46 D CA 2.561 56.630 54.000 0.115 0.000 0.841 46 D CB -0.225 40.605 40.800 0.050 0.000 0.953 46 D HN -0.364 8.006 8.370 0.102 0.061 0.478 47 F N 0.349 120.326 119.950 0.045 0.000 2.163 47 F HA -0.198 4.307 4.527 -0.037 0.000 0.297 47 F C 2.356 178.122 175.800 -0.056 0.000 1.094 47 F CA 3.047 61.026 58.000 -0.036 0.000 1.290 47 F CB 0.380 39.326 39.000 -0.089 0.000 1.017 47 F HN 0.664 8.897 8.300 0.263 0.225 0.483 48 E N -0.951 119.383 120.200 0.223 0.000 2.216 48 E HA -0.252 4.140 4.350 0.044 -0.015 0.192 48 E C 2.598 179.279 176.600 0.135 0.000 0.988 48 E CA 2.629 59.098 56.400 0.116 0.000 0.834 48 E CB 0.071 29.824 29.700 0.088 0.000 0.772 48 E HN 0.718 9.001 8.360 0.238 0.220 0.479 49 F N 0.455 120.434 119.950 0.049 0.000 2.317 49 F HA -0.184 4.360 4.527 0.029 0.000 0.293 49 F C -0.305 175.518 175.800 0.040 0.000 1.085 49 F CA 3.007 61.029 58.000 0.036 0.000 1.390 49 F CB 1.084 40.104 39.000 0.033 0.000 1.077 49 F HN 0.104 8.386 8.300 0.328 0.214 0.517 50 A N -3.867 119.083 122.820 0.216 0.000 2.140 50 A HA 0.007 4.394 4.320 0.111 0.000 0.209 50 A C -0.321 177.319 177.584 0.093 0.000 1.181 50 A CA 1.472 53.592 52.037 0.139 0.000 0.824 50 A CB 0.845 19.937 19.000 0.152 0.000 0.879 50 A HN 0.053 8.246 8.150 0.250 0.107 0.480 51 L N -6.175 115.109 121.223 0.102 0.000 3.128 51 L HA 0.156 4.559 4.340 0.106 0.000 0.277 51 L C -1.017 175.857 176.870 0.007 0.000 1.171 51 L CA -0.142 54.751 54.840 0.088 0.000 1.008 51 L CB 2.502 44.638 42.059 0.128 0.000 1.442 51 L HN -0.206 7.997 8.230 0.130 0.106 0.584 52 D N -3.952 116.449 120.400 0.003 0.000 3.077 52 D HA -0.350 4.405 4.640 -0.019 -0.125 0.217 52 D C -0.559 175.676 176.300 -0.108 0.000 1.162 52 D CA 2.244 56.223 54.000 -0.036 0.000 0.943 52 D CB -1.234 39.547 40.800 -0.031 0.000 1.122 52 D HN -0.249 8.047 8.370 0.047 0.101 0.413 53 M N -2.601 116.852 119.600 -0.244 0.000 2.812 53 M HA 0.232 4.530 4.480 -0.303 0.000 0.285 53 M C -1.812 174.071 176.300 -0.696 0.000 1.216 53 M CA -1.490 53.512 55.300 -0.498 0.000 0.749 53 M CB 4.135 36.178 32.600 -0.928 0.000 1.756 53 M HN -0.508 7.615 8.290 -0.169 0.065 0.439 54 T N -2.146 111.843 114.554 -0.940 0.000 2.906 54 T HA 0.268 3.930 4.350 -1.147 0.000 0.295 54 T C 0.830 174.721 174.700 -1.347 0.000 1.075 54 T CA -3.392 58.082 62.100 -1.044 0.000 1.005 54 T CB 2.017 70.648 68.868 -0.395 0.000 1.136 54 T HN -0.085 7.701 8.240 -0.757 0.000 0.498 55 R N 4.538 124.436 120.500 -1.002 0.000 2.170 55 R HA -0.263 3.974 4.340 -0.171 0.000 0.242 55 R C 0.389 176.594 176.300 -0.158 0.000 1.145 55 R CA 3.262 59.217 56.100 -0.243 0.000 0.984 55 R CB -0.157 30.288 30.300 0.242 0.000 0.869 55 R HN 0.587 8.533 8.270 -0.540 0.000 0.455 56 D N -3.089 117.199 120.400 -0.186 0.000 2.349 56 D HA 0.023 4.631 4.640 -0.053 0.000 0.215 56 D C 0.665 176.901 176.300 -0.107 0.000 1.016 56 D CA 2.002 55.941 54.000 -0.100 0.000 0.870 56 D CB 0.206 40.962 40.800 -0.073 0.000 0.917 56 D HN -0.705 7.479 8.370 -0.244 0.040 0.524 57 E N 0.284 120.377 120.200 -0.179 0.000 2.094 57 E HA -0.053 4.256 4.350 -0.067 0.000 0.193 57 E C 1.765 178.382 176.600 0.028 0.000 0.950 57 E CA 1.427 57.768 56.400 -0.099 0.000 0.842 57 E CB 0.427 30.033 29.700 -0.157 0.000 0.816 57 E HN -0.024 7.933 8.360 -0.322 0.210 0.465 58 Y N -2.489 117.657 120.300 -0.257 0.000 2.333 58 Y HA -0.182 4.276 4.550 -0.154 0.000 0.290 58 Y C 1.326 177.166 175.900 -0.101 0.000 1.144 58 Y CA 2.351 60.349 58.100 -0.169 0.000 1.228 58 Y CB -0.262 38.117 38.460 -0.135 0.000 0.985 58 Y HN 0.056 8.237 8.280 -0.164 0.000 0.542 59 N N -2.225 116.514 118.700 0.065 0.000 2.258 59 N HA -0.251 4.525 4.740 0.060 0.000 0.187 59 N C 0.685 176.197 175.510 0.005 0.000 1.012 59 N CA 2.406 55.478 53.050 0.036 0.000 0.870 59 N CB 0.102 38.599 38.487 0.018 0.000 0.977 59 N HN -0.566 7.798 8.380 0.017 0.026 0.434 60 A N -2.685 120.128 122.820 -0.011 0.000 2.035 60 A HA 0.100 4.407 4.320 -0.021 0.000 0.208 60 A C 0.406 177.959 177.584 -0.053 0.000 1.206 60 A CA 0.076 52.097 52.037 -0.026 0.000 0.773 60 A CB 1.160 20.145 19.000 -0.025 0.000 0.878 60 A HN -0.584 7.414 8.150 -0.005 0.149 0.469 61 L N 0.130 121.307 121.223 -0.076 0.000 2.479 61 L HA -0.082 4.185 4.340 -0.120 0.000 0.270 61 L C -1.978 174.778 176.870 -0.189 0.000 1.236 61 L CA -0.506 54.245 54.840 -0.148 0.000 0.823 61 L CB -0.151 41.776 42.059 -0.220 0.000 1.098 61 L HN -0.765 7.368 8.230 -0.045 0.070 0.500 62 P HA -0.110 4.248 4.420 -0.102 0.000 0.271 62 P C -0.551 176.600 177.300 -0.248 0.000 1.233 62 P CA -0.020 62.965 63.100 -0.191 0.000 0.795 62 P CB 0.589 32.157 31.700 -0.219 0.000 0.936 63 A N -1.211 121.528 122.820 -0.134 0.000 2.081 63 A HA -0.017 4.364 4.320 -0.181 -0.170 0.214 63 A C 1.419 178.924 177.584 -0.130 0.000 1.158 63 A CA 2.235 54.196 52.037 -0.126 0.000 0.724 63 A CB 0.026 19.007 19.000 -0.031 0.000 0.826 63 A HN 0.361 8.480 8.150 -0.051 0.000 0.463 64 W N -2.619 118.581 121.300 -0.166 0.000 2.580 64 W HA 0.029 4.585 4.660 -0.174 0.000 0.287 64 W C 0.489 176.893 176.519 -0.191 0.000 1.175 64 W CA 2.125 59.373 57.345 -0.161 0.000 1.409 64 W CB -0.073 29.323 29.460 -0.107 0.000 1.101 64 W HN -0.198 8.005 8.180 0.039 0.000 0.558 65 K N 0.733 120.090 120.400 -1.739 0.000 2.057 65 K HA -0.454 2.233 4.320 -2.722 0.000 0.207 65 K C 1.753 177.732 176.600 -1.034 0.000 1.049 65 K CA 4.462 59.675 56.287 -1.790 0.000 0.931 65 K CB -0.498 31.321 32.500 -1.134 0.000 0.714 65 K HN 0.116 7.589 8.250 -1.295 0.000 0.440 66 Q N -2.338 116.920 119.800 -0.905 0.000 2.084 66 Q HA -0.345 3.027 4.340 -1.612 0.000 0.202 66 Q C 1.806 177.387 176.000 -0.698 0.000 0.978 66 Q CA 2.889 57.986 55.803 -1.176 0.000 0.844 66 Q CB -0.637 27.391 28.738 -1.184 0.000 0.898 66 Q HN -0.649 7.148 8.270 -0.788 0.000 0.426 67 V N 1.268 120.852 119.914 -0.550 0.000 2.358 67 V HA -0.478 3.289 4.120 -0.588 0.000 0.246 67 V C 1.845 177.779 176.094 -0.266 0.000 1.047 67 V CA 3.390 65.414 62.300 -0.460 0.000 1.035 67 V CB -0.720 30.864 31.823 -0.398 0.000 0.658 67 V HN -0.685 7.097 8.190 -0.541 0.084 0.452 68 N N 0.102 118.608 118.700 -0.324 0.000 2.096 68 N HA -0.361 4.445 4.740 0.111 0.000 0.195 68 N C 2.773 178.226 175.510 -0.094 0.000 1.017 68 N CA 3.251 56.189 53.050 -0.186 0.000 0.870 68 N CB -0.200 37.897 38.487 -0.650 0.000 1.024 68 N HN 0.591 8.425 8.380 -0.553 0.215 0.434 69 L N -1.339 119.810 121.223 -0.123 0.000 2.044 69 L HA -0.243 4.102 4.340 0.009 0.000 0.205 69 L C 1.734 178.643 176.870 0.065 0.000 1.075 69 L CA 2.735 57.584 54.840 0.015 0.000 0.747 69 L CB -0.862 41.279 42.059 0.136 0.000 0.903 69 L HN -0.556 7.518 8.230 -0.240 0.011 0.435 70 K N -0.023 120.419 120.400 0.069 0.000 2.015 70 K HA -0.413 4.004 4.320 0.161 0.000 0.216 70 K C 2.759 179.432 176.600 0.122 0.000 1.052 70 K CA 3.803 60.161 56.287 0.118 0.000 0.937 70 K CB -0.523 32.028 32.500 0.084 0.000 0.719 70 K HN -0.685 7.515 8.250 0.021 0.063 0.446 71 K N -2.223 118.230 120.400 0.089 0.000 2.209 71 K HA -0.292 4.112 4.320 0.140 0.000 0.204 71 K C 2.533 179.185 176.600 0.086 0.000 1.048 71 K CA 2.763 59.114 56.287 0.108 0.000 0.940 71 K CB -0.129 32.431 32.500 0.101 0.000 0.729 71 K HN -0.299 7.969 8.250 0.030 0.000 0.451 72 A N -1.066 121.795 122.820 0.069 0.000 1.929 72 A HA -0.105 4.249 4.320 0.056 0.000 0.216 72 A C 1.659 179.275 177.584 0.052 0.000 1.176 72 A CA 2.500 54.571 52.037 0.056 0.000 0.628 72 A CB -0.352 18.674 19.000 0.042 0.000 0.816 72 A HN -0.578 7.469 8.150 0.060 0.139 0.444 73 K N -2.873 117.565 120.400 0.063 0.000 2.284 73 K HA -0.011 4.331 4.320 0.036 0.000 0.198 73 K C 0.859 177.504 176.600 0.073 0.000 1.048 73 K CA -0.446 55.875 56.287 0.058 0.000 0.987 73 K CB 0.985 33.522 32.500 0.062 0.000 0.800 73 K HN 0.005 8.200 8.250 0.075 0.100 0.486 74 G N -1.963 106.893 108.800 0.094 0.000 2.184 74 G HA2 -0.239 3.779 3.960 0.098 0.000 0.206 74 G HA3 -0.239 3.771 3.960 0.084 0.000 0.206 74 G C -0.018 174.956 174.900 0.122 0.000 0.995 74 G CA 0.055 45.214 45.100 0.099 0.000 0.651 74 G HN 0.056 8.217 8.290 0.102 0.190 0.511 75 L N -0.445 120.868 121.223 0.151 0.000 1.913 75 L HA -0.149 4.277 4.340 0.142 0.000 0.217 75 L C 0.810 177.800 176.870 0.200 0.000 1.086 75 L CA 2.221 57.166 54.840 0.174 0.000 0.772 75 L CB 0.354 42.530 42.059 0.196 0.000 0.887 75 L HN -0.702 7.616 8.230 0.146 0.000 0.432 76 F N 0.000 119.972 119.950 0.036 0.000 2.286 76 F HA 0.000 4.536 4.527 0.015 0.000 0.279 76 F CA 0.000 58.017 58.000 0.029 0.000 1.383 76 F CB 0.000 39.017 39.000 0.028 0.000 1.145 76 F HN 0.000 8.595 8.300 0.491 0.000 0.574