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 1nkd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKQEKTALN MARFIRSQTL TLLEKLNELA DAADEQADIC ESLHDHADEL DATA SEQUENCE YRSCLARFG 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 4.469 4.480 -0.018 0.000 0.227 1 M C 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 T N -2.290 112.202 114.554 -0.103 0.000 2.813 2 T HA 0.158 4.467 4.350 -0.068 0.000 0.297 2 T C 0.818 175.459 174.700 -0.100 0.000 1.036 2 T CA -0.443 61.598 62.100 -0.099 0.000 1.044 2 T CB 1.524 70.322 68.868 -0.116 0.000 0.993 2 T HN 0.426 8.877 8.240 -0.138 -0.294 0.535 3 K N 1.622 121.977 120.400 -0.073 0.000 2.097 3 K HA -0.242 4.047 4.320 -0.053 0.000 0.206 3 K C 2.644 179.196 176.600 -0.080 0.000 1.049 3 K CA 3.187 59.436 56.287 -0.062 0.000 0.933 3 K CB -0.790 31.685 32.500 -0.042 0.000 0.717 3 K HN 0.561 8.773 8.250 -0.063 0.000 0.442 4 Q N -1.914 117.825 119.800 -0.101 0.000 2.119 4 Q HA -0.281 4.010 4.340 -0.081 0.000 0.201 4 Q C 2.328 178.217 176.000 -0.184 0.000 0.972 4 Q CA 3.721 59.456 55.803 -0.114 0.000 0.847 4 Q CB -0.361 28.313 28.738 -0.106 0.000 0.903 4 Q HN 0.293 8.504 8.270 -0.097 0.000 0.433 5 E N -0.134 119.878 120.200 -0.313 0.000 2.110 5 E HA -0.369 3.521 4.350 -0.767 0.000 0.193 5 E C 1.989 178.429 176.600 -0.266 0.000 0.988 5 E CA 2.958 58.999 56.400 -0.598 0.000 0.804 5 E CB -0.265 28.889 29.700 -0.910 0.000 0.745 5 E HN -0.420 7.772 8.360 -0.280 0.000 0.458 6 K N -0.301 120.025 120.400 -0.123 0.000 2.057 6 K HA -0.310 4.036 4.320 0.043 0.000 0.207 6 K C 2.113 178.725 176.600 0.020 0.000 1.049 6 K CA 3.191 59.474 56.287 -0.007 0.000 0.931 6 K CB -0.140 32.356 32.500 -0.008 0.000 0.714 6 K HN -0.358 7.808 8.250 -0.140 0.000 0.440 7 T N 1.176 115.723 114.554 -0.010 0.000 2.684 7 T HA -0.397 3.960 4.350 0.012 0.000 0.267 7 T C 1.758 176.487 174.700 0.049 0.000 1.036 7 T CA 4.478 66.583 62.100 0.009 0.000 1.148 7 T CB -0.400 68.461 68.868 -0.013 0.000 0.863 7 T HN -0.449 7.767 8.240 -0.039 0.000 0.436 8 A N 1.219 124.072 122.820 0.054 0.000 1.902 8 A HA -0.202 4.187 4.320 0.116 0.000 0.217 8 A C 2.002 179.718 177.584 0.220 0.000 1.181 8 A CA 2.979 55.096 52.037 0.135 0.000 0.623 8 A CB -0.856 18.237 19.000 0.156 0.000 0.818 8 A HN -0.631 7.521 8.150 0.004 0.000 0.443 9 L N -1.196 120.187 121.223 0.267 0.000 2.017 9 L HA -0.394 4.142 4.340 0.326 0.000 0.208 9 L C 1.489 178.520 176.870 0.268 0.000 1.073 9 L CA 3.232 58.256 54.840 0.307 0.000 0.745 9 L CB -0.228 42.019 42.059 0.314 0.000 0.894 9 L HN -0.140 8.227 8.230 0.229 0.000 0.432 10 N N -0.634 118.177 118.700 0.185 0.000 2.120 10 N HA -0.364 4.474 4.740 0.163 0.000 0.188 10 N C 2.680 178.283 175.510 0.154 0.000 1.024 10 N CA 3.039 56.175 53.050 0.145 0.000 0.852 10 N CB -0.423 38.111 38.487 0.079 0.000 1.003 10 N HN -0.161 8.313 8.380 0.155 0.000 0.424 11 M N -0.447 119.241 119.600 0.147 0.000 2.175 11 M HA -0.315 4.283 4.480 0.197 0.000 0.264 11 M C 1.676 178.103 176.300 0.211 0.000 1.063 11 M CA 4.106 59.513 55.300 0.178 0.000 1.119 11 M CB -0.090 32.587 32.600 0.127 0.000 1.377 11 M HN -0.249 8.120 8.290 0.132 0.000 0.415 12 A N -1.062 121.881 122.820 0.204 0.000 1.902 12 A HA -0.405 4.003 4.320 0.146 0.000 0.217 12 A C 1.368 179.034 177.584 0.137 0.000 1.181 12 A CA 3.342 55.499 52.037 0.200 0.000 0.623 12 A CB -0.804 18.359 19.000 0.272 0.000 0.818 12 A HN 0.136 8.414 8.150 0.215 0.000 0.443 13 R N -0.913 119.652 120.500 0.108 0.000 2.073 13 R HA -0.338 3.590 4.340 -0.686 0.000 0.234 13 R C 1.974 178.222 176.300 -0.086 0.000 1.134 13 R CA 3.203 59.150 56.100 -0.256 0.000 0.952 13 R CB -0.030 30.158 30.300 -0.188 0.000 0.850 13 R HN -0.418 7.987 8.270 0.225 0.000 0.433 14 F N 0.764 120.667 119.950 -0.079 0.000 2.102 14 F HA -0.225 4.266 4.527 -0.060 0.000 0.298 14 F C 1.993 177.768 175.800 -0.042 0.000 1.105 14 F CA 2.917 60.887 58.000 -0.050 0.000 1.239 14 F CB 0.050 39.038 39.000 -0.020 0.000 0.991 14 F HN -0.497 7.946 8.300 0.239 0.000 0.474 15 I N -1.272 119.244 120.570 -0.090 0.000 2.226 15 I HA -0.647 3.325 4.170 -0.330 0.000 0.245 15 I C 1.564 177.577 176.117 -0.173 0.000 1.100 15 I CA 4.194 65.384 61.300 -0.184 0.000 1.374 15 I CB -0.365 37.611 38.000 -0.040 0.000 1.057 15 I HN -0.004 8.264 8.210 0.097 0.000 0.413 16 R N -0.062 120.365 120.500 -0.123 0.000 2.091 16 R HA -0.415 3.903 4.340 -0.036 0.000 0.238 16 R C 2.117 178.385 176.300 -0.054 0.000 1.136 16 R CA 3.796 59.847 56.100 -0.081 0.000 0.959 16 R CB -0.018 30.194 30.300 -0.146 0.000 0.856 16 R HN -0.247 7.959 8.270 -0.107 0.000 0.437 17 S N -0.837 114.773 115.700 -0.151 0.000 2.368 17 S HA -0.198 4.213 4.470 -0.098 0.000 0.224 17 S C 2.614 177.091 174.600 -0.205 0.000 1.029 17 S CA 3.160 61.270 58.200 -0.150 0.000 0.988 17 S CB -0.922 62.203 63.200 -0.126 0.000 0.838 17 S HN -0.361 7.839 8.310 -0.184 0.000 0.462 18 Q N 1.869 121.460 119.800 -0.348 0.000 2.084 18 Q HA -0.226 3.936 4.340 -0.297 0.000 0.202 18 Q C 2.562 178.447 176.000 -0.191 0.000 0.978 18 Q CA 2.714 58.314 55.803 -0.338 0.000 0.844 18 Q CB -0.363 28.048 28.738 -0.545 0.000 0.898 18 Q HN 0.052 8.052 8.270 -0.450 0.000 0.426 19 T N 0.415 114.892 114.554 -0.129 0.000 2.833 19 T HA -0.290 4.018 4.350 -0.069 0.000 0.269 19 T C 1.730 176.377 174.700 -0.088 0.000 1.054 19 T CA 3.783 65.853 62.100 -0.049 0.000 1.135 19 T CB -0.308 68.582 68.868 0.036 0.000 0.869 19 T HN -0.032 8.125 8.240 -0.139 0.000 0.466 20 L N 1.595 122.721 121.223 -0.161 0.000 2.056 20 L HA -0.218 3.790 4.340 -0.552 0.000 0.207 20 L C 1.332 178.075 176.870 -0.212 0.000 1.078 20 L CA 3.459 58.080 54.840 -0.366 0.000 0.749 20 L CB -0.574 41.249 42.059 -0.395 0.000 0.901 20 L HN -0.594 7.587 8.230 -0.082 0.000 0.433 21 T N 1.591 116.053 114.554 -0.153 0.000 2.684 21 T HA -0.375 3.912 4.350 -0.105 0.000 0.267 21 T C 1.921 176.564 174.700 -0.096 0.000 1.036 21 T CA 5.225 67.258 62.100 -0.112 0.000 1.148 21 T CB -0.406 68.402 68.868 -0.100 0.000 0.863 21 T HN -0.427 7.721 8.240 -0.153 0.000 0.436 22 L N 0.926 122.092 121.223 -0.095 0.000 2.046 22 L HA -0.204 4.100 4.340 -0.060 0.000 0.208 22 L C 1.124 177.955 176.870 -0.066 0.000 1.077 22 L CA 2.958 57.756 54.840 -0.070 0.000 0.747 22 L CB -0.428 41.593 42.059 -0.063 0.000 0.896 22 L HN -0.384 7.782 8.230 -0.107 0.000 0.432 23 L N -0.740 120.432 121.223 -0.086 0.000 2.012 23 L HA -0.429 3.878 4.340 -0.054 0.000 0.210 23 L C 1.517 178.342 176.870 -0.074 0.000 1.073 23 L CA 3.375 58.167 54.840 -0.081 0.000 0.748 23 L CB -0.571 41.413 42.059 -0.124 0.000 0.891 23 L HN -0.156 8.010 8.230 -0.106 0.000 0.431 24 E N -1.088 119.059 120.200 -0.088 0.000 2.058 24 E HA -0.555 3.756 4.350 -0.064 0.000 0.194 24 E C 2.474 179.045 176.600 -0.049 0.000 0.997 24 E CA 3.689 60.048 56.400 -0.068 0.000 0.801 24 E CB -0.322 29.334 29.700 -0.073 0.000 0.746 24 E HN -0.232 8.063 8.360 -0.109 0.000 0.450 25 K N -0.702 119.670 120.400 -0.047 0.000 2.057 25 K HA -0.249 4.053 4.320 -0.031 0.000 0.207 25 K C 2.684 179.267 176.600 -0.028 0.000 1.049 25 K CA 3.119 59.386 56.287 -0.034 0.000 0.931 25 K CB 0.058 32.538 32.500 -0.034 0.000 0.714 25 K HN -0.611 7.607 8.250 -0.054 0.000 0.440 26 L N -1.919 119.286 121.223 -0.029 0.000 2.056 26 L HA -0.427 3.902 4.340 -0.018 0.000 0.207 26 L C 1.891 178.749 176.870 -0.020 0.000 1.078 26 L CA 2.640 57.467 54.840 -0.022 0.000 0.749 26 L CB -0.342 41.705 42.059 -0.020 0.000 0.901 26 L HN -0.110 8.099 8.230 -0.035 0.000 0.433 27 N N -1.763 116.922 118.700 -0.024 0.000 2.166 27 N HA -0.351 4.379 4.740 -0.017 0.000 0.186 27 N C 2.342 177.841 175.510 -0.018 0.000 1.019 27 N CA 3.135 56.173 53.050 -0.021 0.000 0.856 27 N CB 0.102 38.573 38.487 -0.026 0.000 0.993 27 N HN -0.160 8.202 8.380 -0.030 0.000 0.426 28 E N -0.197 119.991 120.200 -0.020 0.000 2.204 28 E HA -0.230 4.111 4.350 -0.016 0.000 0.195 28 E C 0.997 177.589 176.600 -0.013 0.000 0.990 28 E CA 2.011 58.401 56.400 -0.017 0.000 0.821 28 E CB -0.050 29.640 29.700 -0.018 0.000 0.750 28 E HN -0.499 7.847 8.360 -0.024 0.000 0.477 29 L N -3.369 117.846 121.223 -0.013 0.000 2.552 29 L HA -0.137 4.197 4.340 -0.009 0.000 0.227 29 L C -0.717 176.148 176.870 -0.008 0.000 1.146 29 L CA 0.081 54.915 54.840 -0.010 0.000 0.858 29 L CB -0.270 41.783 42.059 -0.010 0.000 0.969 29 L HN -0.768 7.427 8.230 -0.015 0.026 0.451 30 A N -2.839 119.976 122.820 -0.009 0.000 5.585 30 A HA -0.552 3.764 4.320 -0.007 0.000 0.295 30 A C 1.150 178.731 177.584 -0.005 0.000 1.985 30 A CA 2.116 54.149 52.037 -0.007 0.000 0.716 30 A CB -1.575 17.422 19.000 -0.006 0.000 1.237 30 A HN -0.606 7.379 8.150 -0.010 0.159 0.371 31 D N 3.184 123.581 120.400 -0.004 0.000 2.221 31 D HA -0.276 4.363 4.640 -0.003 0.000 0.204 31 D C 1.676 177.975 176.300 -0.003 0.000 0.982 31 D CA 2.618 56.617 54.000 -0.003 0.000 0.857 31 D CB -0.533 40.265 40.800 -0.002 0.000 0.934 31 D HN 0.301 8.668 8.370 -0.004 0.000 0.475 32 A N -1.352 121.466 122.820 -0.003 0.000 2.172 32 A HA -0.093 4.225 4.320 -0.003 0.000 0.216 32 A C 0.060 177.642 177.584 -0.003 0.000 1.154 32 A CA 1.918 53.953 52.037 -0.003 0.000 0.701 32 A CB -0.339 18.659 19.000 -0.004 0.000 0.789 32 A HN -0.497 7.617 8.150 -0.004 0.034 0.465 33 A N -3.567 119.250 122.820 -0.004 0.000 2.568 33 A HA 0.467 4.931 4.320 -0.003 -0.146 0.287 33 A C -0.800 176.782 177.584 -0.003 0.000 0.967 33 A CA -1.037 50.998 52.037 -0.004 0.000 1.004 33 A CB 0.698 19.694 19.000 -0.007 0.000 1.233 33 A HN -0.507 7.578 8.150 -0.004 0.062 0.513 34 D N 0.346 120.744 120.400 -0.002 0.000 2.092 34 D HA -0.408 4.231 4.640 -0.002 0.000 0.193 34 D C 1.339 177.640 176.300 0.001 0.000 0.994 34 D CA 3.733 57.732 54.000 -0.001 0.000 0.828 34 D CB -0.844 39.955 40.800 -0.001 0.000 0.963 34 D HN -0.590 7.779 8.370 -0.002 0.000 0.450 35 E N 0.983 121.184 120.200 0.002 0.000 2.110 35 E HA -0.425 3.928 4.350 0.005 0.000 0.193 35 E C 1.807 178.411 176.600 0.005 0.000 0.988 35 E CA 3.206 59.608 56.400 0.004 0.000 0.804 35 E CB -0.451 29.252 29.700 0.004 0.000 0.745 35 E HN 0.386 8.747 8.360 0.001 0.000 0.458 36 Q N -1.023 118.778 119.800 0.003 0.000 2.079 36 Q HA -0.277 4.066 4.340 0.005 0.000 0.200 36 Q C 2.530 178.531 176.000 0.002 0.000 0.974 36 Q CA 2.901 58.705 55.803 0.003 0.000 0.840 36 Q CB -0.896 27.841 28.738 -0.001 0.000 0.898 36 Q HN 0.018 8.273 8.270 0.002 0.016 0.430 37 A N 0.270 123.089 122.820 -0.000 0.000 1.902 37 A HA -0.351 3.966 4.320 -0.005 0.000 0.217 37 A C 2.024 179.611 177.584 0.006 0.000 1.181 37 A CA 3.174 55.210 52.037 -0.002 0.000 0.623 37 A CB -0.905 18.092 19.000 -0.006 0.000 0.818 37 A HN 0.118 8.267 8.150 -0.001 0.000 0.443 38 D N -0.789 119.617 120.400 0.009 0.000 2.117 38 D HA -0.228 4.422 4.640 0.017 0.000 0.197 38 D C 2.522 178.835 176.300 0.023 0.000 0.987 38 D CA 3.503 57.512 54.000 0.015 0.000 0.829 38 D CB -0.331 40.477 40.800 0.012 0.000 0.961 38 D HN -0.534 7.840 8.370 0.007 0.000 0.460 39 I N -0.119 120.463 120.570 0.020 0.000 2.226 39 I HA -0.487 3.702 4.170 0.032 0.000 0.245 39 I C 1.768 177.905 176.117 0.034 0.000 1.100 39 I CA 4.031 65.348 61.300 0.027 0.000 1.374 39 I CB -0.024 37.989 38.000 0.022 0.000 1.057 39 I HN -0.385 7.835 8.210 0.016 0.000 0.413 40 C N -0.212 119.102 119.300 0.024 0.000 2.435 40 C HA -0.419 4.056 4.460 0.025 0.000 0.279 40 C C 1.731 176.752 174.990 0.052 0.000 1.321 40 C CA 3.515 62.549 59.018 0.026 0.000 1.752 40 C CB -2.084 25.658 27.740 0.004 0.000 1.959 40 C HN 0.034 8.274 8.230 0.017 0.000 0.500 41 E N 1.366 121.596 120.200 0.051 0.000 2.051 41 E HA -0.478 3.927 4.350 0.090 0.000 0.192 41 E C 1.640 178.304 176.600 0.107 0.000 0.991 41 E CA 3.489 59.936 56.400 0.078 0.000 0.799 41 E CB -0.282 29.450 29.700 0.052 0.000 0.748 41 E HN -0.094 8.288 8.360 0.036 0.000 0.449 42 S N -0.178 115.574 115.700 0.086 0.000 2.368 42 S HA -0.303 4.239 4.470 0.119 0.000 0.225 42 S C 2.042 176.723 174.600 0.135 0.000 1.030 42 S CA 2.964 61.230 58.200 0.110 0.000 0.999 42 S CB -0.184 63.066 63.200 0.083 0.000 0.844 42 S HN -0.858 7.493 8.310 0.068 0.000 0.459 43 L N 1.837 123.107 121.223 0.079 0.000 2.012 43 L HA -0.367 3.952 4.340 -0.035 0.000 0.210 43 L C 0.962 177.820 176.870 -0.019 0.000 1.073 43 L CA 3.017 57.861 54.840 0.006 0.000 0.748 43 L CB -0.243 41.816 42.059 0.000 0.000 0.891 43 L HN -0.387 7.814 8.230 0.072 0.072 0.431 44 H N -0.146 118.906 119.070 -0.031 0.000 2.353 44 H HA -0.284 4.233 4.556 -0.065 0.000 0.300 44 H C 1.824 177.151 175.328 -0.002 0.000 1.090 44 H CA 3.402 59.428 56.048 -0.036 0.000 1.327 44 H CB -0.242 29.502 29.762 -0.030 0.000 1.383 44 H HN 0.057 8.431 8.280 0.157 0.000 0.508 45 D N -1.701 118.641 120.400 -0.098 0.000 2.144 45 D HA -0.301 4.220 4.640 -0.197 0.000 0.199 45 D C 2.206 178.504 176.300 -0.003 0.000 0.984 45 D CA 3.474 57.428 54.000 -0.077 0.000 0.834 45 D CB -0.663 40.181 40.800 0.072 0.000 0.955 45 D HN -0.488 7.916 8.370 0.058 0.000 0.465 46 H N -0.327 118.692 119.070 -0.085 0.000 2.423 46 H HA -0.153 4.375 4.556 -0.048 0.000 0.297 46 H C 2.140 177.432 175.328 -0.059 0.000 1.075 46 H CA 2.902 58.916 56.048 -0.056 0.000 1.342 46 H CB 0.273 30.019 29.762 -0.027 0.000 1.395 46 H HN -0.299 8.068 8.280 0.162 0.011 0.530 47 A N -0.679 121.985 122.820 -0.259 0.000 1.930 47 A HA -0.328 3.898 4.320 -0.155 0.000 0.217 47 A C 1.792 179.321 177.584 -0.090 0.000 1.175 47 A CA 3.182 55.118 52.037 -0.169 0.000 0.627 47 A CB -0.721 18.188 19.000 -0.153 0.000 0.815 47 A HN 0.020 8.008 8.150 -0.270 0.000 0.443 48 D N -1.573 118.723 120.400 -0.174 0.000 2.117 48 D HA -0.340 4.294 4.640 -0.011 0.000 0.197 48 D C 1.613 177.927 176.300 0.022 0.000 0.987 48 D CA 3.577 57.528 54.000 -0.082 0.000 0.829 48 D CB 0.222 40.903 40.800 -0.199 0.000 0.961 48 D HN -0.212 7.985 8.370 -0.287 0.000 0.460 49 E N -0.155 120.051 120.200 0.010 0.000 2.077 49 E HA -0.347 4.011 4.350 0.013 0.000 0.193 49 E C 2.150 178.775 176.600 0.041 0.000 0.989 49 E CA 2.888 59.308 56.400 0.034 0.000 0.800 49 E CB 0.078 29.823 29.700 0.075 0.000 0.746 49 E HN -0.600 7.754 8.360 -0.011 0.000 0.452 50 L N -0.272 120.993 121.223 0.071 0.000 2.017 50 L HA -0.370 3.990 4.340 0.033 0.000 0.208 50 L C 1.393 178.281 176.870 0.031 0.000 1.073 50 L CA 3.163 58.032 54.840 0.049 0.000 0.745 50 L CB -0.517 41.571 42.059 0.048 0.000 0.894 50 L HN -0.461 7.816 8.230 0.080 0.000 0.432 51 Y N -0.524 119.750 120.300 -0.043 0.000 2.128 51 Y HA -0.530 4.003 4.550 -0.027 0.000 0.284 51 Y C 1.541 177.409 175.900 -0.054 0.000 1.154 51 Y CA 3.645 61.723 58.100 -0.037 0.000 1.149 51 Y CB -0.190 38.256 38.460 -0.024 0.000 0.976 51 Y HN -0.292 8.097 8.280 0.181 0.000 0.505 52 R N -2.834 117.563 120.500 -0.172 0.000 2.091 52 R HA -0.516 3.592 4.340 -0.387 0.000 0.238 52 R C 2.434 178.580 176.300 -0.256 0.000 1.136 52 R CA 4.011 59.962 56.100 -0.248 0.000 0.959 52 R CB -0.477 29.769 30.300 -0.089 0.000 0.856 52 R HN -0.057 8.222 8.270 0.015 0.000 0.437 53 S N -0.171 115.414 115.700 -0.191 0.000 2.368 53 S HA -0.207 4.153 4.470 -0.183 0.000 0.225 53 S C 2.171 176.564 174.600 -0.346 0.000 1.030 53 S CA 3.412 61.487 58.200 -0.209 0.000 0.999 53 S CB -0.201 62.919 63.200 -0.132 0.000 0.844 53 S HN -0.337 7.891 8.310 -0.136 0.000 0.459 54 C N 2.176 121.226 119.300 -0.417 0.000 2.432 54 C HA -0.266 3.525 4.460 -1.115 0.000 0.277 54 C C 2.083 176.697 174.990 -0.626 0.000 1.249 54 C CA 4.276 62.864 59.018 -0.717 0.000 1.725 54 C CB -1.664 25.836 27.740 -0.400 0.000 2.028 54 C HN -0.088 7.956 8.230 -0.311 0.000 0.477 55 L N 0.616 121.553 121.223 -0.477 0.000 2.042 55 L HA -0.363 3.828 4.340 -0.249 0.000 0.210 55 L C 1.289 178.018 176.870 -0.235 0.000 1.076 55 L CA 3.393 58.020 54.840 -0.354 0.000 0.749 55 L CB -0.438 41.316 42.059 -0.508 0.000 0.893 55 L HN -0.002 7.903 8.230 -0.542 0.000 0.432 56 A N -2.478 120.194 122.820 -0.247 0.000 1.968 56 A HA -0.227 4.022 4.320 -0.120 0.000 0.217 56 A C 1.686 179.183 177.584 -0.144 0.000 1.169 56 A CA 2.366 54.307 52.037 -0.160 0.000 0.638 56 A CB -0.577 18.336 19.000 -0.144 0.000 0.812 56 A HN -0.364 7.613 8.150 -0.288 0.000 0.446 57 R N -3.019 117.334 120.500 -0.245 0.000 2.100 57 R HA -0.191 4.096 4.340 -0.088 0.000 0.220 57 R C 1.839 178.146 176.300 0.012 0.000 1.091 57 R CA 2.175 58.171 56.100 -0.174 0.000 0.986 57 R CB 0.679 30.793 30.300 -0.311 0.000 0.888 57 R HN -0.559 7.499 8.270 -0.352 0.000 0.444 58 F N -4.210 115.718 119.950 -0.037 0.000 2.473 58 F HA 0.091 4.607 4.527 -0.019 0.000 0.294 58 F C 0.435 176.221 175.800 -0.025 0.000 1.103 58 F CA -0.192 57.792 58.000 -0.026 0.000 1.442 58 F CB 0.121 39.108 39.000 -0.022 0.000 1.097 58 F HN -0.228 7.906 8.300 -0.277 0.000 0.547 59 G N 0.000 108.871 108.800 0.118 0.000 0.000 59 G HA2 0.000 nan 3.960 nan 0.000 0.000 59 G HA3 0.000 nan 3.960 nan 0.000 0.000 59 G CA 0.000 45.139 45.100 0.065 0.000 0.000 59 G HN 0.000 8.278 8.290 0.056 0.046 0.000