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 1wxt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLKM QVLYEFEARN PRELTVVQGE KLEVLDHSKR WWLVKNEAGR DATA SEQUENCE SGYIPSNILE PLSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.757 116.458 115.700 0.002 0.000 2.567 2 S HA 0.166 4.637 4.470 0.002 0.000 0.270 2 S C -1.035 173.566 174.600 0.001 0.000 1.152 2 S CA -0.682 57.519 58.200 0.001 0.000 0.835 2 S CB 2.296 65.497 63.200 0.001 0.000 1.115 2 S HN -0.153 8.158 8.310 0.002 0.000 0.459 3 S N 2.128 117.829 115.700 0.001 0.000 2.973 3 S HA -0.081 4.389 4.470 0.001 0.000 0.357 3 S C -0.183 174.417 174.600 0.001 0.000 1.159 3 S CA 1.033 59.233 58.200 0.001 0.000 1.423 3 S CB -0.275 62.925 63.200 0.001 0.000 1.115 3 S HN 0.288 8.599 8.310 0.001 0.000 0.563 4 G N 2.563 111.364 108.800 0.001 0.000 3.400 4 G HA2 0.144 4.104 3.960 0.001 0.000 0.167 4 G HA3 0.144 4.105 3.960 0.001 0.000 0.167 4 G C -1.629 173.272 174.900 0.001 0.000 1.196 4 G CA -0.233 44.867 45.100 0.001 0.000 1.174 4 G HN -0.272 8.019 8.290 0.001 0.000 0.681 5 S N 1.976 117.676 115.700 0.001 0.000 2.642 5 S HA -0.146 4.325 4.470 0.001 0.000 0.308 5 S C -0.072 174.529 174.600 0.001 0.000 1.255 5 S CA 0.279 58.480 58.200 0.001 0.000 1.057 5 S CB 0.742 63.943 63.200 0.002 0.000 0.785 5 S HN 0.144 8.455 8.310 0.001 0.000 0.500 6 S N 5.164 120.864 115.700 0.000 0.000 2.466 6 S HA 0.199 4.669 4.470 -0.001 0.000 0.313 6 S C 0.736 175.335 174.600 -0.003 0.000 1.078 6 S CA -0.382 57.818 58.200 -0.001 0.000 1.115 6 S CB -0.028 63.171 63.200 -0.002 0.000 1.006 6 S HN 0.181 8.491 8.310 0.000 0.000 0.487 7 G N 4.641 113.439 108.800 -0.003 0.000 2.948 7 G HA2 0.165 4.123 3.960 -0.003 0.000 0.174 7 G HA3 0.165 4.124 3.960 -0.002 0.000 0.174 7 G C -1.407 173.480 174.900 -0.022 0.000 1.839 7 G CA 0.064 45.160 45.100 -0.006 0.000 0.908 7 G HN 0.218 8.508 8.290 -0.000 0.000 0.419 8 L N -0.619 120.585 121.223 -0.031 0.000 2.434 8 L HA 0.429 4.747 4.340 -0.037 0.000 0.260 8 L C -2.001 174.862 176.870 -0.012 0.000 0.983 8 L CA -0.031 54.782 54.840 -0.046 0.000 0.820 8 L CB 2.800 44.779 42.059 -0.133 0.000 1.361 8 L HN 0.115 8.333 8.230 -0.019 0.000 0.410 9 K N 3.318 123.718 120.400 -0.001 0.000 2.422 9 K HA 0.301 4.710 4.320 0.025 -0.075 0.251 9 K C -1.408 175.204 176.600 0.020 0.000 0.933 9 K CA -0.553 55.742 56.287 0.014 0.000 0.798 9 K CB 3.274 35.777 32.500 0.006 0.000 1.238 9 K HN 0.179 8.424 8.250 -0.008 0.000 0.428 10 M N 0.460 120.076 119.600 0.026 0.000 2.575 10 M HA 0.449 4.926 4.480 -0.005 0.000 0.284 10 M C -2.396 173.897 176.300 -0.012 0.000 1.253 10 M CA -0.791 54.514 55.300 0.008 0.000 0.861 10 M CB 5.647 38.261 32.600 0.023 0.000 1.733 10 M HN 0.344 8.653 8.290 0.032 0.000 0.462 11 Q N -1.379 118.398 119.800 -0.039 0.000 2.240 11 Q HA 0.941 5.419 4.340 -0.030 -0.156 0.260 11 Q C -1.224 174.733 176.000 -0.071 0.000 1.018 11 Q CA -2.450 53.325 55.803 -0.048 0.000 0.898 11 Q CB 3.332 32.037 28.738 -0.056 0.000 1.301 11 Q HN 0.062 8.301 8.270 -0.051 0.000 0.469 12 V N 0.888 120.762 119.914 -0.066 0.000 2.364 12 V HA 0.401 4.715 4.120 -0.083 -0.244 0.272 12 V C 0.063 176.069 176.094 -0.146 0.000 1.036 12 V CA -0.507 61.747 62.300 -0.076 0.000 0.880 12 V CB 0.505 32.315 31.823 -0.022 0.000 0.991 12 V HN 0.051 8.211 8.190 -0.051 0.000 0.460 13 L N 9.192 130.275 121.223 -0.233 0.000 2.270 13 L HA -0.047 4.031 4.340 -0.437 0.000 0.210 13 L C -1.251 175.142 176.870 -0.796 0.000 1.104 13 L CA 0.890 55.416 54.840 -0.523 0.000 0.804 13 L CB 0.933 42.632 42.059 -0.600 0.000 0.937 13 L HN 0.386 8.374 8.230 -0.183 0.133 0.450 14 Y N -3.639 116.651 120.300 -0.015 0.000 2.479 14 Y HA 0.083 4.639 4.550 0.009 0.000 0.338 14 Y C -1.677 174.253 175.900 0.050 0.000 1.055 14 Y CA -2.047 56.060 58.100 0.011 0.000 1.023 14 Y CB 3.142 41.607 38.460 0.008 0.000 1.287 14 Y HN -1.017 7.225 8.280 -0.063 0.000 0.447 15 E N 4.036 124.359 120.200 0.205 0.000 2.415 15 E HA -0.243 4.303 4.350 0.151 -0.106 0.263 15 E C -1.622 175.112 176.600 0.222 0.000 0.995 15 E CA 0.546 57.045 56.400 0.165 0.000 0.915 15 E CB 0.716 30.478 29.700 0.103 0.000 0.951 15 E HN -0.002 8.478 8.360 0.201 0.000 0.449 16 F N 7.432 127.424 119.950 0.069 0.000 2.577 16 F HA 0.348 4.917 4.527 0.071 0.000 0.318 16 F C -2.291 173.556 175.800 0.079 0.000 1.065 16 F CA -1.330 56.716 58.000 0.076 0.000 0.929 16 F CB 4.139 43.191 39.000 0.086 0.000 1.237 16 F HN 0.557 9.031 8.300 0.289 0.000 0.468 17 E N 4.426 124.023 120.200 -1.005 0.000 2.187 17 E HA 0.187 4.396 4.350 -0.235 0.000 0.268 17 E C -1.918 174.220 176.600 -0.771 0.000 0.896 17 E CA -2.416 53.617 56.400 -0.611 0.000 0.766 17 E CB 2.694 32.173 29.700 -0.369 0.000 1.142 17 E HN 0.160 7.562 8.360 -1.598 0.000 0.408 18 A N 4.787 127.536 122.820 -0.119 0.000 2.302 18 A HA 0.139 4.662 4.320 0.338 0.000 0.285 18 A C -0.401 177.202 177.584 0.033 0.000 1.105 18 A CA -0.116 52.003 52.037 0.137 0.000 0.816 18 A CB 1.286 20.433 19.000 0.245 0.000 1.067 18 A HN -0.050 8.088 8.150 -0.020 0.000 0.489 19 R N 0.144 120.688 120.500 0.073 0.000 2.642 19 R HA 0.164 4.512 4.340 0.013 0.000 0.435 19 R C -1.948 174.376 176.300 0.041 0.000 1.046 19 R CA -0.362 55.757 56.100 0.032 0.000 1.103 19 R CB -0.759 29.549 30.300 0.014 0.000 1.425 19 R HN 0.590 8.947 8.270 0.145 0.000 0.586 20 N N -0.701 118.035 118.700 0.061 0.000 2.823 20 N HA 0.306 5.066 4.740 0.033 0.000 0.251 20 N C -1.953 173.593 175.510 0.060 0.000 1.392 20 N CA -1.899 51.180 53.050 0.049 0.000 0.864 20 N CB 0.398 38.909 38.487 0.039 0.000 1.481 20 N HN -0.597 7.835 8.380 0.086 0.000 0.508 21 P HA 0.022 4.465 4.420 0.039 0.000 0.234 21 P C -0.812 176.520 177.300 0.053 0.000 1.167 21 P CA 1.102 64.228 63.100 0.043 0.000 0.763 21 P CB 0.513 32.231 31.700 0.031 0.000 0.835 22 R N -5.892 114.660 120.500 0.086 0.000 2.206 22 R HA 0.011 4.396 4.340 0.074 0.000 0.198 22 R C -0.032 176.358 176.300 0.151 0.000 0.986 22 R CA 0.393 56.575 56.100 0.136 0.000 1.029 22 R CB 0.217 30.669 30.300 0.253 0.000 0.966 22 R HN -0.288 7.955 8.270 0.084 0.077 0.487 23 E N -0.754 119.547 120.200 0.168 0.000 2.283 23 E HA 0.078 4.674 4.350 0.256 -0.093 0.267 23 E C -1.046 175.662 176.600 0.179 0.000 1.045 23 E CA -0.646 55.888 56.400 0.223 0.000 0.884 23 E CB 2.184 32.061 29.700 0.294 0.000 1.106 23 E HN -0.730 7.708 8.360 0.139 0.005 0.408 24 L N 2.259 123.611 121.223 0.214 0.000 2.381 24 L HA 0.313 4.732 4.340 0.132 0.000 0.268 24 L C -1.048 175.969 176.870 0.245 0.000 0.997 24 L CA -1.055 53.887 54.840 0.169 0.000 0.818 24 L CB 3.374 45.493 42.059 0.099 0.000 1.310 24 L HN -0.300 8.090 8.230 0.265 0.000 0.416 25 T N 4.819 119.482 114.554 0.181 0.000 2.851 25 T HA 0.012 4.520 4.350 0.262 0.000 0.298 25 T C -0.545 174.254 174.700 0.165 0.000 0.977 25 T CA 0.904 63.112 62.100 0.181 0.000 1.126 25 T CB 0.259 69.180 68.868 0.090 0.000 0.916 25 T HN 0.035 8.352 8.240 0.128 0.000 0.529 26 V N 0.789 120.825 119.914 0.203 0.000 3.007 26 V HA 0.484 4.668 4.120 0.106 0.000 0.311 26 V C -1.928 174.242 176.094 0.126 0.000 1.120 26 V CA -2.714 59.673 62.300 0.146 0.000 0.980 26 V CB 3.478 35.388 31.823 0.145 0.000 1.033 26 V HN 0.257 8.611 8.190 0.274 0.000 0.429 27 V N -2.984 116.978 119.914 0.080 0.000 3.096 27 V HA 0.490 4.656 4.120 0.077 0.000 0.319 27 V C -1.518 174.602 176.094 0.044 0.000 1.103 27 V CA -3.808 58.530 62.300 0.063 0.000 1.016 27 V CB 2.075 33.922 31.823 0.041 0.000 1.090 27 V HN -0.323 8.064 8.190 0.066 -0.158 0.449 28 Q N 1.876 121.695 119.800 0.032 0.000 2.299 28 Q HA -0.328 4.131 4.340 -0.023 -0.133 0.246 28 Q C 0.918 176.905 176.000 -0.022 0.000 0.935 28 Q CA 0.366 56.165 55.803 -0.007 0.000 0.887 28 Q CB 0.890 29.623 28.738 -0.009 0.000 1.223 28 Q HN 0.196 8.491 8.270 0.041 0.000 0.439 29 G N 5.646 114.417 108.800 -0.049 0.000 2.160 29 G HA2 -0.510 3.416 3.960 -0.055 0.000 0.244 29 G HA3 -0.510 3.429 3.960 -0.034 0.000 0.244 29 G C -1.721 173.164 174.900 -0.024 0.000 1.022 29 G CA 0.056 45.131 45.100 -0.041 0.000 0.741 29 G HN 0.654 8.899 8.290 -0.075 0.000 0.508 30 E N -0.154 120.035 120.200 -0.019 0.000 2.202 30 E HA 0.162 4.509 4.350 -0.005 0.000 0.272 30 E C -1.277 175.318 176.600 -0.009 0.000 0.951 30 E CA -1.763 54.633 56.400 -0.006 0.000 0.813 30 E CB 2.269 31.974 29.700 0.008 0.000 1.151 30 E HN -0.342 7.977 8.360 -0.025 0.026 0.398 31 K N 3.261 123.659 120.400 -0.003 0.000 2.263 31 K HA 0.142 4.457 4.320 -0.008 0.000 0.272 31 K C -0.639 175.965 176.600 0.007 0.000 1.033 31 K CA -0.682 55.604 56.287 -0.002 0.000 0.884 31 K CB 0.160 32.658 32.500 -0.004 0.000 1.107 31 K HN 0.285 8.535 8.250 -0.000 0.000 0.460 32 L N 3.225 124.455 121.223 0.011 0.000 2.283 32 L HA 0.493 4.846 4.340 0.020 0.000 0.259 32 L C -1.942 174.945 176.870 0.028 0.000 1.027 32 L CA -1.635 53.218 54.840 0.022 0.000 0.828 32 L CB 4.692 46.770 42.059 0.032 0.000 1.380 32 L HN 0.124 8.358 8.230 0.007 0.000 0.425 33 E N 0.099 120.319 120.200 0.033 0.000 2.171 33 E HA 0.321 4.690 4.350 0.032 0.000 0.271 33 E C -1.145 175.488 176.600 0.056 0.000 0.916 33 E CA -1.554 54.867 56.400 0.035 0.000 0.774 33 E CB 2.764 32.477 29.700 0.022 0.000 1.128 33 E HN -0.203 8.175 8.360 0.031 0.000 0.403 34 V N 4.694 124.648 119.914 0.068 0.000 2.732 34 V HA -0.172 4.145 4.120 0.144 -0.110 0.297 34 V C -0.732 175.400 176.094 0.064 0.000 1.060 34 V CA 1.527 63.888 62.300 0.102 0.000 1.038 34 V CB 0.460 32.354 31.823 0.118 0.000 1.003 34 V HN 0.326 8.547 8.190 0.051 0.000 0.481 35 L N 4.488 125.759 121.223 0.079 0.000 2.638 35 L HA 0.258 4.625 4.340 0.044 0.000 0.195 35 L C -0.181 176.724 176.870 0.057 0.000 1.065 35 L CA 0.634 55.507 54.840 0.055 0.000 0.859 35 L CB 1.390 43.470 42.059 0.034 0.000 1.269 35 L HN 0.708 9.005 8.230 0.111 0.000 0.484 36 D N -0.849 119.584 120.400 0.054 0.000 2.420 36 D HA 0.230 4.829 4.640 -0.068 0.000 0.255 36 D C -1.351 174.859 176.300 -0.150 0.000 1.185 36 D CA -0.539 53.449 54.000 -0.020 0.000 0.904 36 D CB 0.843 41.669 40.800 0.043 0.000 1.102 36 D HN -0.792 7.631 8.370 0.089 0.000 0.534 37 H N 0.879 119.622 119.070 -0.545 0.000 2.539 37 H HA 0.314 3.844 4.556 -1.709 0.000 0.293 37 H C -1.162 173.628 175.328 -0.896 0.000 1.156 37 H CA -0.641 54.593 56.048 -1.358 0.000 1.012 37 H CB -0.300 28.235 29.762 -2.045 0.000 1.600 37 H HN 0.285 8.365 8.280 -0.334 0.000 0.538 38 S N -0.388 114.959 115.700 -0.588 0.000 2.541 38 S HA -0.080 4.139 4.470 -0.419 0.000 0.219 38 S C 0.339 174.857 174.600 -0.136 0.000 1.025 38 S CA 0.851 58.834 58.200 -0.362 0.000 0.917 38 S CB 0.695 63.733 63.200 -0.270 0.000 0.859 38 S HN -0.098 8.014 8.310 -0.420 -0.055 0.584 39 K N 1.052 121.421 120.400 -0.051 0.000 2.276 39 K HA -0.068 4.275 4.320 0.038 0.000 0.259 39 K C 0.661 177.375 176.600 0.191 0.000 1.001 39 K CA -0.040 56.281 56.287 0.057 0.000 0.927 39 K CB 0.743 33.272 32.500 0.048 0.000 0.969 39 K HN -0.140 8.067 8.250 -0.073 0.000 0.490 40 R N -0.913 119.716 120.500 0.215 0.000 2.165 40 R HA -0.322 4.158 4.340 0.234 0.000 0.254 40 R C 0.356 176.876 176.300 0.366 0.000 1.153 40 R CA 2.254 58.520 56.100 0.276 0.000 0.971 40 R CB -0.013 30.454 30.300 0.279 0.000 0.878 40 R HN 0.325 8.688 8.270 0.154 0.000 0.449 41 W N -3.729 117.669 121.300 0.164 0.000 2.417 41 W HA -0.092 4.685 4.660 0.196 0.000 0.317 41 W C -0.073 176.704 176.519 0.429 0.000 1.121 41 W CA -0.393 57.080 57.345 0.213 0.000 1.208 41 W CB 0.445 29.926 29.460 0.036 0.000 1.253 41 W HN -0.660 7.819 8.180 0.512 0.008 0.533 42 W N 2.037 123.459 121.300 0.203 0.000 2.375 42 W HA 0.237 5.240 4.660 0.217 -0.212 0.336 42 W C -1.030 175.653 176.519 0.274 0.000 1.160 42 W CA -2.494 54.971 57.345 0.201 0.000 1.266 42 W CB 1.202 30.721 29.460 0.098 0.000 1.195 42 W HN 0.199 8.668 8.180 0.483 0.000 0.599 43 L N 2.812 124.282 121.223 0.412 0.000 2.305 43 L HA 0.640 5.268 4.340 0.224 -0.154 0.284 43 L C -1.811 175.148 176.870 0.148 0.000 1.013 43 L CA -1.328 53.648 54.840 0.226 0.000 0.819 43 L CB 2.426 44.545 42.059 0.100 0.000 1.227 43 L HN 0.103 8.423 8.230 0.326 0.106 0.417 44 V N -0.484 119.493 119.914 0.103 0.000 3.158 44 V HA 1.027 5.360 4.120 0.085 -0.162 0.315 44 V C -2.217 173.896 176.094 0.033 0.000 1.148 44 V CA -3.848 58.500 62.300 0.080 0.000 1.042 44 V CB 3.732 35.611 31.823 0.095 0.000 1.101 44 V HN 0.347 8.591 8.190 0.090 0.000 0.448 45 K N -1.578 118.840 120.400 0.030 0.000 2.477 45 K HA 0.735 5.244 4.320 0.009 -0.184 0.255 45 K C -1.297 175.315 176.600 0.021 0.000 0.952 45 K CA -1.746 54.550 56.287 0.016 0.000 0.826 45 K CB 4.178 36.683 32.500 0.007 0.000 1.331 45 K HN -0.203 8.071 8.250 0.039 0.000 0.437 46 N N 2.777 121.487 118.700 0.018 0.000 2.518 46 N HA 0.336 5.089 4.740 0.021 0.000 0.284 46 N C 1.553 177.071 175.510 0.014 0.000 1.230 46 N CA -2.200 50.862 53.050 0.019 0.000 0.941 46 N CB 0.821 39.322 38.487 0.024 0.000 1.219 46 N HN 0.235 8.624 8.380 0.014 0.000 0.560 47 E N 0.634 120.841 120.200 0.013 0.000 2.085 47 E HA -0.298 4.057 4.350 0.009 0.000 0.194 47 E C 0.917 177.523 176.600 0.009 0.000 0.994 47 E CA 3.093 59.499 56.400 0.010 0.000 0.801 47 E CB -0.670 29.035 29.700 0.009 0.000 0.743 47 E HN 0.397 8.766 8.360 0.014 0.000 0.453 48 A N -3.732 119.094 122.820 0.010 0.000 2.032 48 A HA -0.164 4.161 4.320 0.008 0.000 0.221 48 A C 0.506 178.094 177.584 0.007 0.000 1.165 48 A CA 0.979 53.022 52.037 0.009 0.000 0.645 48 A CB -0.225 18.782 19.000 0.011 0.000 0.807 48 A HN -0.134 8.016 8.150 0.012 0.008 0.453 49 G N -4.477 104.326 108.800 0.006 0.000 2.184 49 G HA2 -0.313 3.648 3.960 0.003 0.000 0.206 49 G HA3 -0.313 3.648 3.960 0.002 0.000 0.206 49 G C -0.891 174.009 174.900 -0.000 0.000 0.995 49 G CA -0.610 44.492 45.100 0.003 0.000 0.651 49 G HN -0.376 7.889 8.290 0.008 0.030 0.511 50 R N 1.279 121.780 120.500 0.003 0.000 2.297 50 R HA 0.252 4.588 4.340 -0.007 0.000 0.308 50 R C -1.408 174.887 176.300 -0.007 0.000 1.029 50 R CA -0.899 55.200 56.100 -0.002 0.000 0.929 50 R CB 1.239 31.543 30.300 0.007 0.000 1.046 50 R HN 0.095 8.533 8.270 0.007 -0.163 0.461 51 S N 3.358 119.040 115.700 -0.030 0.000 2.478 51 S HA 0.800 5.418 4.470 -0.028 -0.165 0.312 51 S C -0.994 173.540 174.600 -0.109 0.000 1.094 51 S CA -1.554 56.613 58.200 -0.055 0.000 1.081 51 S CB 2.306 65.465 63.200 -0.068 0.000 1.007 51 S HN 0.257 8.546 8.310 -0.035 0.000 0.475 52 G N 1.081 109.826 108.800 -0.092 0.000 2.680 52 G HA2 0.527 4.455 3.960 -0.260 0.000 0.290 52 G HA3 0.527 4.571 3.960 -0.002 -0.085 0.290 52 G C -2.654 172.192 174.900 -0.090 0.000 1.355 52 G CA -0.589 44.437 45.100 -0.123 0.000 0.903 52 G HN -0.060 8.208 8.290 -0.036 0.000 0.474 53 Y N -0.914 119.480 120.300 0.158 0.000 2.319 53 Y HA 0.364 5.214 4.550 0.253 -0.148 0.328 53 Y C 0.187 176.293 175.900 0.343 0.000 1.133 53 Y CA 0.710 58.960 58.100 0.250 0.000 1.265 53 Y CB 1.121 39.695 38.460 0.190 0.000 1.218 53 Y HN -0.441 7.852 8.280 0.023 0.000 0.508 54 I N -5.919 114.953 120.570 0.504 0.000 2.827 54 I HA 0.653 4.814 4.170 -0.014 0.000 0.298 54 I C -2.631 173.257 176.117 -0.381 0.000 1.235 54 I CA -4.045 57.286 61.300 0.052 0.000 1.021 54 I CB 4.172 42.138 38.000 -0.056 0.000 1.259 54 I HN 0.960 9.497 8.210 0.545 0.000 0.427 55 P HA 0.257 3.677 4.420 -1.666 0.000 0.270 55 P C -0.057 176.807 177.300 -0.727 0.000 1.242 55 P CA 0.104 62.453 63.100 -1.251 0.000 0.768 55 P CB 0.256 31.258 31.700 -1.163 0.000 0.820 56 S N 4.306 119.541 115.700 -0.776 0.000 2.488 56 S HA -0.405 3.507 4.470 -0.932 0.000 0.246 56 S C 1.723 175.956 174.600 -0.612 0.000 0.992 56 S CA 2.308 59.944 58.200 -0.941 0.000 0.963 56 S CB -0.254 62.021 63.200 -1.542 0.000 0.754 56 S HN 0.673 8.509 8.310 -0.791 0.000 0.519 57 N N 0.494 118.916 118.700 -0.464 0.000 2.289 57 N HA -0.194 4.398 4.740 -0.247 0.000 0.184 57 N C 0.925 176.343 175.510 -0.153 0.000 1.016 57 N CA 2.341 55.228 53.050 -0.271 0.000 0.872 57 N CB -0.210 38.142 38.487 -0.224 0.000 0.973 57 N HN 0.219 8.198 8.380 -0.539 0.077 0.433 58 I N -7.636 112.824 120.570 -0.182 0.000 3.858 58 I HA 0.196 4.403 4.170 0.062 0.000 0.325 58 I C -1.609 174.412 176.117 -0.159 0.000 1.403 58 I CA -0.306 60.953 61.300 -0.067 0.000 1.169 58 I CB -0.146 37.852 38.000 -0.004 0.000 1.077 58 I HN -0.082 7.806 8.210 -0.298 0.143 0.403 59 L N 1.571 122.649 121.223 -0.242 0.000 2.356 59 L HA 0.855 5.369 4.340 -0.175 -0.279 0.277 59 L C -0.719 176.019 176.870 -0.220 0.000 0.996 59 L CA -1.326 53.368 54.840 -0.243 0.000 0.822 59 L CB 2.665 44.512 42.059 -0.354 0.000 1.256 59 L HN -0.500 7.368 8.230 -0.289 0.189 0.413 60 E N 3.104 123.212 120.200 -0.154 0.000 2.277 60 E HA 0.498 4.771 4.350 -0.128 0.000 0.266 60 E C -2.434 174.118 176.600 -0.080 0.000 0.901 60 E CA -3.698 52.630 56.400 -0.120 0.000 0.782 60 E CB 2.800 32.430 29.700 -0.116 0.000 1.228 60 E HN -0.317 7.963 8.360 -0.134 0.000 0.424 61 P HA -0.034 4.376 4.420 -0.018 0.000 0.264 61 P C -1.151 176.132 177.300 -0.030 0.000 1.537 61 P CA -0.285 62.797 63.100 -0.030 0.000 1.189 61 P CB -0.757 30.931 31.700 -0.020 0.000 1.687 62 L N 3.858 125.064 121.223 -0.029 0.000 2.919 62 L HA -0.390 4.166 4.340 -0.035 -0.237 0.289 62 L C 0.971 177.828 176.870 -0.021 0.000 1.050 62 L CA 1.035 55.859 54.840 -0.027 0.000 1.071 62 L CB -1.369 40.677 42.059 -0.021 0.000 1.499 62 L HN -0.353 7.861 8.230 -0.028 0.000 0.443 63 S N 3.125 118.811 115.700 -0.024 0.000 2.596 63 S HA -0.024 4.437 4.470 -0.016 0.000 0.260 63 S C -0.287 174.304 174.600 -0.016 0.000 1.336 63 S CA 1.171 59.360 58.200 -0.019 0.000 0.993 63 S CB 0.773 63.961 63.200 -0.020 0.000 0.923 63 S HN 0.171 8.463 8.310 -0.030 0.000 0.567 64 G N 0.696 109.489 108.800 -0.012 0.000 2.559 64 G HA2 0.139 4.093 3.960 -0.011 0.000 0.291 64 G HA3 0.139 4.094 3.960 -0.009 0.000 0.291 64 G C -2.528 172.367 174.900 -0.009 0.000 1.424 64 G CA 0.184 45.278 45.100 -0.010 0.000 0.786 64 G HN -0.210 8.073 8.290 -0.012 0.000 0.485 65 P HA 0.023 4.440 4.420 -0.006 0.000 0.234 65 P C -0.061 177.236 177.300 -0.005 0.000 1.167 65 P CA 0.015 63.111 63.100 -0.006 0.000 0.763 65 P CB 0.654 32.351 31.700 -0.006 0.000 0.835 66 S N -0.352 115.345 115.700 -0.005 0.000 2.642 66 S HA -0.204 4.263 4.470 -0.004 0.000 0.308 66 S C 0.362 174.960 174.600 -0.004 0.000 1.255 66 S CA -0.179 58.018 58.200 -0.004 0.000 1.057 66 S CB 0.666 63.863 63.200 -0.004 0.000 0.785 66 S HN -0.495 7.733 8.310 -0.006 0.079 0.500 67 S N 3.325 119.023 115.700 -0.003 0.000 2.592 67 S HA -0.138 4.330 4.470 -0.003 0.000 0.256 67 S C 0.460 175.058 174.600 -0.002 0.000 1.369 67 S CA 0.978 59.176 58.200 -0.002 0.000 0.984 67 S CB 0.410 63.609 63.200 -0.002 0.000 0.919 67 S HN 0.204 8.513 8.310 -0.003 0.000 0.576 68 G N 0.000 108.799 108.800 -0.002 0.000 0.000 68 G HA2 0.000 nan 3.960 nan 0.000 0.000 68 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 68 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 68 G HN 0.000 8.289 8.290 -0.002 0.000 0.000