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 1wq2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEEAKQKVVD FLNSXXXXXS KFYFNDFTDL FPDMKQREVK KILTALVNDE DATA SEQUENCE VLEYWSSGST TMYGLKGAGK 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 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.302 176.300 0.004 0.000 0.000 1 M CA 0.000 55.302 55.300 0.004 0.000 0.000 1 M CB 0.000 nan 32.600 nan 0.000 0.000 2 E N 1.167 121.366 120.200 -0.002 0.000 2.437 2 E HA 0.158 4.502 4.350 -0.010 0.000 0.263 2 E C 1.565 178.171 176.600 0.010 0.000 1.030 2 E CA -0.447 55.950 56.400 -0.003 0.000 0.934 2 E CB -0.041 nan 29.700 nan 0.000 0.943 2 E HN 0.818 nan 8.360 nan 0.000 0.444 3 E N 3.058 123.269 120.200 0.018 0.000 2.110 3 E HA -0.144 4.201 4.350 -0.010 0.000 0.193 3 E C 1.896 178.540 176.600 0.073 0.000 0.988 3 E CA 1.344 57.766 56.400 0.037 0.000 0.804 3 E CB 0.061 nan 29.700 nan 0.000 0.745 3 E HN 0.567 nan 8.360 nan 0.000 0.458 4 A N -1.266 121.599 122.820 0.074 0.000 2.014 4 A HA -0.157 4.366 4.320 0.340 0.000 0.218 4 A C 2.013 179.654 177.584 0.095 0.000 1.163 4 A CA 2.134 54.259 52.037 0.147 0.000 0.652 4 A CB -0.257 18.735 19.000 -0.012 0.000 0.808 4 A HN 0.162 8.329 8.150 0.030 0.000 0.449 5 K N -1.899 118.510 120.400 0.015 0.000 2.116 5 K HA -0.262 4.034 4.320 -0.040 0.000 0.203 5 K C 2.254 178.881 176.600 0.044 0.000 1.052 5 K CA 2.862 59.146 56.287 -0.005 0.000 0.952 5 K CB -0.174 32.307 32.500 -0.031 0.000 0.729 5 K HN -0.697 7.406 8.250 0.012 0.154 0.446 6 Q N -0.568 119.264 119.800 0.052 0.000 2.167 6 Q HA -0.278 4.092 4.340 0.051 0.000 0.202 6 Q C 1.652 177.702 176.000 0.083 0.000 0.970 6 Q CA 2.819 58.656 55.803 0.057 0.000 0.855 6 Q CB -0.495 28.268 28.738 0.043 0.000 0.911 6 Q HN -0.040 8.255 8.270 0.041 0.000 0.438 7 K N -0.577 119.889 120.400 0.110 0.000 2.097 7 K HA -0.268 4.091 4.320 0.065 0.000 0.206 7 K C 1.894 178.585 176.600 0.152 0.000 1.049 7 K CA 3.323 59.673 56.287 0.106 0.000 0.933 7 K CB -0.262 32.297 32.500 0.100 0.000 0.717 7 K HN -0.456 7.771 8.250 0.122 0.097 0.442 8 V N -0.467 119.568 119.914 0.203 0.000 2.453 8 V HA -0.316 3.980 4.120 0.294 0.000 0.247 8 V C 1.976 178.196 176.094 0.209 0.000 1.048 8 V CA 3.697 66.133 62.300 0.227 0.000 1.049 8 V CB -0.419 31.470 31.823 0.110 0.000 0.672 8 V HN -0.643 7.536 8.190 0.190 0.125 0.457 9 V N 1.101 121.095 119.914 0.133 0.000 2.358 9 V HA -0.462 3.729 4.120 0.118 0.000 0.246 9 V C 2.194 178.355 176.094 0.113 0.000 1.047 9 V CA 4.594 66.961 62.300 0.111 0.000 1.035 9 V CB -0.924 30.942 31.823 0.072 0.000 0.658 9 V HN -0.270 7.890 8.190 0.109 0.096 0.452 10 D N -0.244 120.221 120.400 0.109 0.000 2.144 10 D HA -0.189 4.487 4.640 0.059 0.000 0.200 10 D C 2.102 178.461 176.300 0.098 0.000 0.978 10 D CA 3.157 57.208 54.000 0.086 0.000 0.833 10 D CB -0.327 40.515 40.800 0.071 0.000 0.961 10 D HN -0.317 8.117 8.370 0.107 0.000 0.470 11 F N -0.048 119.889 119.950 -0.022 0.000 2.095 11 F HA -0.317 4.153 4.527 -0.096 0.000 0.298 11 F C 0.987 176.743 175.800 -0.074 0.000 1.104 11 F CA 3.301 61.250 58.000 -0.085 0.000 1.232 11 F CB 0.509 39.424 39.000 -0.142 0.000 0.987 11 F HN -0.631 7.835 8.300 0.278 0.000 0.475 12 L N -3.688 117.538 121.223 0.005 0.000 2.179 12 L HA -0.250 3.986 4.340 -0.172 0.000 0.208 12 L C 0.851 177.718 176.870 -0.005 0.000 1.096 12 L CA 1.014 55.842 54.840 -0.020 0.000 0.779 12 L CB 0.329 42.495 42.059 0.180 0.000 0.922 12 L HN -0.716 7.634 8.230 0.200 0.000 0.443 13 N N -0.829 117.882 118.700 0.019 0.000 2.671 13 N HA -0.013 4.745 4.740 0.029 0.000 0.274 13 N C -0.520 174.982 175.510 -0.013 0.000 1.188 13 N CA 0.430 53.492 53.050 0.019 0.000 1.065 13 N CB 0.330 38.838 38.487 0.036 0.000 1.415 13 N HN -0.469 7.939 8.380 0.047 0.000 0.511 21 K N 2.128 122.193 120.400 -0.558 0.000 2.274 21 K HA 0.572 4.886 4.320 -0.010 0.000 0.262 21 K C -1.520 174.609 176.600 -0.785 0.000 0.961 21 K CA -0.497 55.499 56.287 -0.486 0.000 0.833 21 K CB 1.016 nan 32.500 nan 0.000 1.102 21 K HN -0.086 nan 8.250 nan 0.000 0.436 22 F N 2.815 122.641 119.950 -0.208 0.000 2.467 22 F HA 0.262 4.838 4.527 -0.114 -0.117 0.336 22 F C -1.500 174.208 175.800 -0.153 0.000 1.123 22 F CA -1.572 56.323 58.000 -0.174 0.000 0.964 22 F CB 1.903 40.804 39.000 -0.164 0.000 1.136 22 F HN 0.273 8.538 8.300 -0.059 0.000 0.447 23 Y N 0.728 121.218 120.300 0.317 0.000 2.480 23 Y HA 0.444 5.384 4.550 0.402 -0.148 0.323 23 Y C 1.600 177.827 175.900 0.545 0.000 1.267 23 Y CA -1.365 56.962 58.100 0.379 0.000 1.336 23 Y CB 1.563 40.163 38.460 0.234 0.000 1.361 23 Y HN 0.525 9.409 8.280 0.430 -0.346 0.518 24 F N 2.291 122.614 119.950 0.622 0.000 2.120 24 F HA -0.419 4.422 4.527 0.523 0.000 0.300 24 F C 0.774 176.783 175.800 0.348 0.000 1.095 24 F CA 4.150 62.444 58.000 0.489 0.000 1.249 24 F CB 0.348 39.570 39.000 0.369 0.000 0.995 24 F HN 0.196 9.013 8.300 0.863 0.000 0.480 25 N N -2.868 115.933 118.700 0.169 0.000 2.459 25 N HA -0.201 4.401 4.740 -0.229 0.000 0.181 25 N C 1.494 176.977 175.510 -0.045 0.000 1.046 25 N CA 1.879 54.915 53.050 -0.024 0.000 0.904 25 N CB -0.569 37.968 38.487 0.083 0.000 0.964 25 N HN 0.108 8.727 8.380 0.398 0.000 0.444 26 D N -0.853 119.553 120.400 0.011 0.000 2.269 26 D HA -0.120 4.486 4.640 -0.057 0.000 0.208 26 D C 0.872 176.953 176.300 -0.364 0.000 0.963 26 D CA 2.892 56.823 54.000 -0.114 0.000 0.864 26 D CB 0.075 40.882 40.800 0.012 0.000 0.936 26 D HN -0.353 7.972 8.370 0.131 0.124 0.505 27 F N -2.449 117.385 119.950 -0.193 0.000 2.219 27 F HA -0.026 4.321 4.527 -0.301 0.000 0.294 27 F C 1.506 177.197 175.800 -0.182 0.000 1.086 27 F CA 2.988 60.839 58.000 -0.247 0.000 1.330 27 F CB 0.690 39.519 39.000 -0.285 0.000 1.047 27 F HN -0.914 7.201 8.300 -0.063 0.146 0.495 28 T N -3.312 111.142 114.554 -0.167 0.000 2.977 28 T HA -0.405 3.900 4.350 -0.076 0.000 0.271 28 T C 1.288 175.944 174.700 -0.073 0.000 1.105 28 T CA 3.380 65.383 62.100 -0.162 0.000 1.116 28 T CB -0.598 68.073 68.868 -0.328 0.000 0.878 28 T HN -0.418 7.615 8.240 -0.345 0.000 0.509 29 D N 0.044 120.375 120.400 -0.115 0.000 2.234 29 D HA -0.063 4.524 4.640 -0.089 0.000 0.205 29 D C 1.020 177.208 176.300 -0.186 0.000 0.962 29 D CA 2.303 56.229 54.000 -0.124 0.000 0.855 29 D CB 0.052 40.776 40.800 -0.126 0.000 0.951 29 D HN -0.690 7.547 8.370 -0.141 0.048 0.500 30 L N -3.215 117.842 121.223 -0.276 0.000 2.492 30 L HA -0.161 3.906 4.340 -0.456 0.000 0.223 30 L C 0.380 176.844 176.870 -0.676 0.000 1.132 30 L CA 1.368 55.898 54.840 -0.516 0.000 0.850 30 L CB 0.747 42.358 42.059 -0.748 0.000 0.966 30 L HN -0.719 7.223 8.230 -0.223 0.153 0.454 31 F N -2.855 116.999 119.950 -0.160 0.000 2.449 31 F HA 0.359 4.821 4.527 -0.107 0.000 0.344 31 F C -1.400 174.341 175.800 -0.099 0.000 1.180 31 F CA -3.063 54.865 58.000 -0.120 0.000 1.209 31 F CB 0.065 38.995 39.000 -0.117 0.000 1.440 31 F HN -0.639 7.554 8.300 0.038 0.131 0.526 32 P HA -0.112 4.302 4.420 -0.010 0.000 0.218 32 P C 0.516 177.826 177.300 0.017 0.000 1.149 32 P CA 1.095 64.192 63.100 -0.006 0.000 0.817 32 P CB 0.081 31.758 31.700 -0.039 0.000 0.785 33 D N -0.917 119.503 120.400 0.034 0.000 2.370 33 D HA 0.481 5.115 4.640 -0.010 0.000 0.230 33 D C 0.934 177.258 176.300 0.040 0.000 1.143 33 D CA 0.535 54.553 54.000 0.031 0.000 0.834 33 D CB -0.605 nan 40.800 nan 0.000 0.944 33 D HN 0.231 nan 8.370 nan 0.000 0.504 34 M N 0.443 120.073 119.600 0.051 0.000 2.602 34 M HA 0.150 4.624 4.480 -0.010 0.000 0.312 34 M C -0.348 175.956 176.300 0.007 0.000 1.181 34 M CA -0.696 54.617 55.300 0.021 0.000 0.910 34 M CB 0.697 nan 32.600 nan 0.000 1.723 34 M HN -0.382 nan 8.290 nan 0.000 0.459 35 K N 1.421 121.818 120.400 -0.005 0.000 2.098 35 K HA 0.287 4.602 4.320 -0.010 0.000 0.257 35 K C 0.611 177.225 176.600 0.023 0.000 0.999 35 K CA -1.115 55.178 56.287 0.009 0.000 0.924 35 K CB 0.583 nan 32.500 nan 0.000 1.028 35 K HN 0.037 nan 8.250 nan 0.000 0.466 36 Q N 0.689 120.526 119.800 0.062 0.000 2.181 36 Q HA -0.387 4.037 4.340 0.140 0.000 0.205 36 Q C 2.213 178.324 176.000 0.186 0.000 0.980 36 Q CA 3.202 59.098 55.803 0.155 0.000 0.862 36 Q CB 0.002 28.855 28.738 0.192 0.000 0.905 36 Q HN 0.447 8.750 8.270 0.056 0.000 0.429 37 R N -0.373 120.177 120.500 0.083 0.000 2.073 37 R HA -0.273 4.093 4.340 0.042 0.000 0.229 37 R C 2.445 178.751 176.300 0.010 0.000 1.120 37 R CA 2.740 58.864 56.100 0.041 0.000 0.967 37 R CB -0.441 29.867 30.300 0.014 0.000 0.862 37 R HN 0.280 8.550 8.270 0.057 0.034 0.436 38 E N 0.120 120.311 120.200 -0.014 0.000 2.051 38 E HA -0.146 4.198 4.350 -0.010 0.000 0.192 38 E C 2.549 179.077 176.600 -0.121 0.000 0.991 38 E CA 1.893 58.253 56.400 -0.068 0.000 0.799 38 E CB -0.565 nan 29.700 nan 0.000 0.748 38 E HN 0.523 nan 8.360 nan 0.000 0.449 39 V N 0.627 120.474 119.914 -0.111 0.000 2.427 39 V HA -0.501 3.385 4.120 -0.390 0.000 0.248 39 V C 1.945 178.010 176.094 -0.048 0.000 1.051 39 V CA 2.572 64.752 62.300 -0.199 0.000 1.048 39 V CB 0.168 31.850 31.823 -0.235 0.000 0.666 39 V HN -0.091 8.069 8.190 -0.049 0.000 0.456 40 K N -0.076 120.419 120.400 0.159 0.000 2.097 40 K HA -0.267 4.176 4.320 0.206 0.000 0.206 40 K C 2.039 178.591 176.600 -0.081 0.000 1.049 40 K CA 2.654 58.994 56.287 0.088 0.000 0.933 40 K CB -0.637 31.829 32.500 -0.057 0.000 0.717 40 K HN -0.562 7.809 8.250 0.202 0.000 0.442 41 K N -1.354 118.996 120.400 -0.084 0.000 2.057 41 K HA -0.328 3.935 4.320 -0.095 0.000 0.206 41 K C 2.215 178.731 176.600 -0.139 0.000 1.050 41 K CA 3.563 59.788 56.287 -0.102 0.000 0.935 41 K CB -0.135 32.316 32.500 -0.083 0.000 0.715 41 K HN -0.571 7.645 8.250 -0.056 0.000 0.439 42 I N -0.147 120.311 120.570 -0.187 0.000 2.179 42 I HA -0.468 3.594 4.170 -0.180 0.000 0.242 42 I C 1.989 177.959 176.117 -0.245 0.000 1.088 42 I CA 3.772 64.934 61.300 -0.229 0.000 1.357 42 I CB 0.051 37.847 38.000 -0.340 0.000 1.051 42 I HN -0.535 7.478 8.210 -0.193 0.081 0.409 43 L N -2.183 118.851 121.223 -0.315 0.000 2.093 43 L HA -0.386 3.713 4.340 -0.401 0.000 0.208 43 L C 2.393 179.127 176.870 -0.226 0.000 1.085 43 L CA 3.183 57.786 54.840 -0.396 0.000 0.755 43 L CB -0.447 41.160 42.059 -0.753 0.000 0.904 43 L HN -0.280 7.769 8.230 -0.303 0.000 0.435 44 T N 0.657 115.095 114.554 -0.193 0.000 2.821 44 T HA -0.354 3.868 4.350 -0.213 0.000 0.267 44 T C 1.620 176.260 174.700 -0.100 0.000 1.046 44 T CA 4.760 66.762 62.100 -0.162 0.000 1.139 44 T CB -0.304 68.478 68.868 -0.143 0.000 0.871 44 T HN -0.217 7.820 8.240 -0.191 0.088 0.454 45 A N 0.901 123.663 122.820 -0.098 0.000 2.015 45 A HA -0.076 4.368 4.320 -0.050 -0.154 0.219 45 A C 1.649 179.203 177.584 -0.050 0.000 1.163 45 A CA 2.751 54.748 52.037 -0.067 0.000 0.646 45 A CB -0.699 18.257 19.000 -0.073 0.000 0.806 45 A HN -0.292 7.679 8.150 -0.122 0.106 0.448 46 L N -2.988 118.196 121.223 -0.065 0.000 2.270 46 L HA -0.250 4.076 4.340 -0.022 0.000 0.210 46 L C 1.588 178.462 176.870 0.006 0.000 1.104 46 L CA 2.303 57.122 54.840 -0.035 0.000 0.804 46 L CB 0.049 42.072 42.059 -0.060 0.000 0.937 46 L HN -0.793 7.228 8.230 -0.100 0.149 0.450 47 V N 0.110 120.027 119.914 0.006 0.000 2.488 47 V HA -0.374 4.015 4.120 0.099 -0.210 0.246 47 V C 1.929 178.059 176.094 0.059 0.000 1.046 47 V CA 3.409 65.746 62.300 0.062 0.000 1.053 47 V CB -0.075 31.783 31.823 0.058 0.000 0.679 47 V HN -0.462 7.558 8.190 -0.034 0.150 0.458 48 N N 0.539 119.254 118.700 0.026 0.000 2.120 48 N HA -0.321 4.443 4.740 0.040 0.000 0.188 48 N C 1.263 176.789 175.510 0.026 0.000 1.024 48 N CA 2.942 56.007 53.050 0.026 0.000 0.852 48 N CB -0.051 38.439 38.487 0.005 0.000 1.003 48 N HN -0.241 8.139 8.380 -0.000 0.000 0.424 49 D N -1.977 118.434 120.400 0.019 0.000 2.363 49 D HA 0.044 4.695 4.640 0.017 0.000 0.220 49 D C -0.838 175.481 176.300 0.031 0.000 0.994 49 D CA 0.883 54.895 54.000 0.019 0.000 0.890 49 D CB -0.059 40.747 40.800 0.010 0.000 0.906 49 D HN -0.613 7.648 8.370 0.013 0.117 0.530 50 E N -6.673 113.554 120.200 0.045 0.000 2.868 50 E HA -0.448 4.025 4.350 0.077 -0.076 0.278 50 E C -0.367 176.269 176.600 0.061 0.000 1.009 50 E CA 1.339 57.775 56.400 0.060 0.000 0.856 50 E CB -2.468 27.264 29.700 0.053 0.000 1.428 50 E HN -0.393 7.808 8.360 0.044 0.186 0.423 51 V N -3.288 116.659 119.914 0.055 0.000 2.535 51 V HA -0.238 3.916 4.120 0.055 0.000 0.246 51 V C -0.571 175.572 176.094 0.081 0.000 1.045 51 V CA 2.852 65.186 62.300 0.057 0.000 1.058 51 V CB 1.123 32.969 31.823 0.039 0.000 0.689 51 V HN -0.196 7.976 8.190 0.045 0.045 0.461 52 L N -4.889 116.389 121.223 0.092 0.000 2.286 52 L HA 0.637 5.199 4.340 0.149 -0.133 0.265 52 L C -1.490 175.485 176.870 0.176 0.000 1.012 52 L CA -2.020 52.902 54.840 0.137 0.000 0.818 52 L CB 3.779 45.915 42.059 0.129 0.000 1.337 52 L HN -0.613 7.661 8.230 0.074 0.000 0.438 53 E N -3.298 117.041 120.200 0.232 0.000 2.290 53 E HA 0.318 4.834 4.350 0.276 0.000 0.274 53 E C -2.571 174.212 176.600 0.305 0.000 0.889 53 E CA -1.068 55.504 56.400 0.285 0.000 0.760 53 E CB 3.135 33.007 29.700 0.286 0.000 1.206 53 E HN 0.665 9.169 8.360 0.240 0.000 0.419 54 Y N 0.367 120.671 120.300 0.007 0.000 2.633 54 Y HA 1.090 5.373 4.550 -0.659 -0.128 0.339 54 Y C -1.978 173.918 175.900 -0.007 0.000 1.045 54 Y CA -2.401 55.484 58.100 -0.359 0.000 1.098 54 Y CB 3.586 41.478 38.460 -0.946 0.000 1.296 54 Y HN 0.135 8.691 8.280 0.460 0.000 0.494 55 W N -1.680 119.308 121.300 -0.519 0.000 3.005 55 W HA 0.285 4.497 4.660 -0.746 0.000 0.343 55 W C -2.778 173.567 176.519 -0.289 0.000 1.243 55 W CA -1.712 55.335 57.345 -0.497 0.000 1.186 55 W CB 0.714 30.022 29.460 -0.253 0.000 1.453 55 W HN 0.060 7.606 8.180 -1.055 0.000 0.575 56 S N 0.906 116.632 115.700 0.043 0.000 2.474 56 S HA 0.110 4.714 4.470 0.011 -0.127 0.276 56 S C -0.423 174.308 174.600 0.219 0.000 1.227 56 S CA 0.175 58.414 58.200 0.065 0.000 1.050 56 S CB -0.021 63.203 63.200 0.039 0.000 0.939 56 S HN -0.058 8.306 8.310 0.089 0.000 0.490 57 S N 9.587 125.401 115.700 0.190 0.000 2.789 57 S HA 0.378 5.020 4.470 0.287 0.000 0.286 57 S C -0.454 174.274 174.600 0.214 0.000 1.153 57 S CA -0.348 58.017 58.200 0.275 0.000 1.084 57 S CB 0.745 64.159 63.200 0.357 0.000 1.036 57 S HN 0.118 8.514 8.310 0.144 0.000 0.484 58 G N 6.494 115.385 108.800 0.151 0.000 2.543 58 G HA2 -0.386 3.619 3.960 0.075 0.000 0.286 58 G HA3 -0.386 3.619 3.960 0.075 0.000 0.286 58 G C -0.244 174.695 174.900 0.067 0.000 1.153 58 G CA 1.639 46.793 45.100 0.090 0.000 0.968 58 G HN 0.322 8.701 8.290 0.148 0.000 0.544 59 S N 2.437 118.163 115.700 0.044 0.000 2.574 59 S HA 0.117 4.612 4.470 0.042 0.000 0.242 59 S C -0.415 174.220 174.600 0.059 0.000 0.982 59 S CA -0.272 57.952 58.200 0.040 0.000 0.977 59 S CB 0.276 63.487 63.200 0.020 0.000 0.814 59 S HN 0.301 8.623 8.310 0.021 0.000 0.464 60 T N 1.400 116.011 114.554 0.094 0.000 2.606 60 T HA 0.388 4.808 4.350 0.116 0.000 0.280 60 T C -2.606 172.198 174.700 0.174 0.000 1.074 60 T CA -0.851 61.337 62.100 0.146 0.000 1.140 60 T CB 0.725 69.706 68.868 0.188 0.000 1.631 60 T HN -0.483 7.766 8.240 0.104 0.054 0.464 61 T N -0.996 113.709 114.554 0.253 0.000 2.900 61 T HA 0.508 5.005 4.350 0.022 -0.133 0.295 61 T C -2.188 172.604 174.700 0.154 0.000 1.044 61 T CA -1.482 60.699 62.100 0.134 0.000 0.995 61 T CB 3.112 72.059 68.868 0.131 0.000 1.072 61 T HN -0.070 8.392 8.240 0.370 0.000 0.473 62 M N 2.889 122.291 119.600 -0.331 0.000 2.456 62 M HA 0.536 5.109 4.480 -0.067 -0.133 0.324 62 M C -2.470 173.374 176.300 -0.760 0.000 1.124 62 M CA -0.894 54.114 55.300 -0.487 0.000 0.959 62 M CB 4.234 36.346 32.600 -0.814 0.000 1.692 62 M HN 0.316 8.246 8.290 -0.601 0.000 0.444 63 Y N 1.422 121.604 120.300 -0.196 0.000 2.524 63 Y HA 0.521 5.073 4.550 -0.218 -0.133 0.344 63 Y C -0.879 175.044 175.900 0.039 0.000 1.012 63 Y CA -2.022 56.021 58.100 -0.096 0.000 1.068 63 Y CB 4.121 42.552 38.460 -0.048 0.000 1.249 63 Y HN 0.337 8.840 8.280 0.371 0.000 0.468 64 G N -2.466 106.472 108.800 0.229 0.000 2.623 64 G HA2 0.226 4.358 3.960 0.287 0.000 0.290 64 G HA3 0.226 4.382 3.960 0.327 0.000 0.290 64 G C -2.769 172.280 174.900 0.248 0.000 1.437 64 G CA -0.667 44.600 45.100 0.278 0.000 0.798 64 G HN -0.021 8.389 8.290 0.201 0.000 0.488 65 L N -0.857 120.494 121.223 0.214 0.000 2.456 65 L HA -0.129 4.426 4.340 0.152 -0.124 0.272 65 L C 0.285 177.251 176.870 0.161 0.000 1.189 65 L CA -0.006 54.932 54.840 0.164 0.000 0.846 65 L CB 0.811 42.949 42.059 0.131 0.000 1.111 65 L HN 0.164 8.525 8.230 0.218 0.000 0.475 66 K N 4.018 124.500 120.400 0.136 0.000 2.477 66 K HA -0.570 3.947 4.320 0.148 -0.108 0.275 66 K C 0.751 177.413 176.600 0.105 0.000 1.054 66 K CA 1.493 57.854 56.287 0.123 0.000 1.135 66 K CB -0.544 32.012 32.500 0.093 0.000 0.854 66 K HN -0.038 8.180 8.250 0.123 0.106 0.484 67 G N 4.507 113.371 108.800 0.106 0.000 2.176 67 G HA2 -0.367 3.631 3.960 0.062 0.000 0.232 67 G HA3 -0.367 3.626 3.960 0.054 0.000 0.232 67 G C 0.044 174.993 174.900 0.081 0.000 0.986 67 G CA -0.075 45.069 45.100 0.074 0.000 0.643 67 G HN 0.343 9.043 8.290 0.117 -0.340 0.522 68 A N 0.427 123.329 122.820 0.137 0.000 1.940 68 A HA -0.274 4.119 4.320 0.122 0.000 0.219 68 A C 1.361 179.003 177.584 0.096 0.000 1.176 68 A CA 2.079 54.211 52.037 0.158 0.000 0.631 68 A CB 0.061 19.225 19.000 0.273 0.000 0.814 68 A HN -0.086 8.148 8.150 0.174 0.020 0.446 69 G N -0.511 108.305 108.800 0.026 0.000 2.403 69 G HA2 -0.287 3.494 3.960 -0.298 0.000 0.216 69 G HA3 -0.287 3.534 3.960 -0.232 0.000 0.216 69 G C 0.092 174.928 174.900 -0.107 0.000 1.154 69 G CA 0.510 45.507 45.100 -0.171 0.000 0.784 69 G HN -0.101 8.417 8.290 0.066 -0.188 0.538 70 K N 0.000 120.370 120.400 -0.050 0.000 2.780 70 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 70 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 70 K CB 0.000 nan 32.500 nan 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543