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 1ku6_1_B DATA FIRST_RESID 1 DATA SEQUENCE TMcYSHTTTS RAILTNcGEN ScYRKSRRHP PKMVLGRGcG cPPGDDNLEV DATA SEQUENCE KccTSPDKcN Y 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.668 174.700 -0.054 0.000 1.109 1 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 1 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 2 M N 1.491 121.045 119.600 -0.076 0.000 2.250 2 M HA 0.646 5.126 4.480 -0.000 0.000 0.344 2 M C -0.037 176.163 176.300 -0.167 0.000 1.150 2 M CA -0.467 54.763 55.300 -0.116 0.000 1.147 2 M CB 0.507 33.028 32.600 -0.131 0.000 1.498 2 M HN 0.975 nan 8.290 nan 0.000 0.461 3 c N 1.272 119.750 118.600 -0.204 0.000 3.291 3 c HA 0.606 5.176 4.570 -0.000 0.000 0.316 3 c C -0.636 173.275 174.090 -0.298 0.000 1.391 3 c CA -0.899 55.283 56.329 -0.244 0.000 1.394 3 c CB 2.006 44.445 42.510 -0.118 0.000 1.744 3 c HN 0.749 nan 8.230 nan 0.000 0.461 4 Y N 1.207 121.494 120.300 -0.021 0.000 2.301 4 Y HA 0.523 5.073 4.550 0.000 0.000 0.328 4 Y C 0.790 176.658 175.900 -0.053 0.000 1.242 4 Y CA 0.305 58.406 58.100 0.003 0.000 1.323 4 Y CB 1.066 39.556 38.460 0.051 0.000 1.266 4 Y HN 0.632 nan 8.280 nan 0.000 0.527 5 S N 2.293 118.097 115.700 0.173 0.000 2.546 5 S HA 0.775 5.245 4.470 -0.000 0.000 0.272 5 S C -1.576 173.104 174.600 0.132 0.000 1.140 5 S CA -0.443 57.772 58.200 0.024 0.000 0.920 5 S CB 0.837 64.035 63.200 -0.004 0.000 1.083 5 S HN 0.985 nan 8.310 nan 0.000 0.476 6 H N -0.997 118.065 119.070 -0.012 0.000 2.919 6 H HA 0.579 5.135 4.556 0.000 0.000 0.270 6 H C -0.587 174.750 175.328 0.016 0.000 1.412 6 H CA -0.446 55.603 56.048 0.003 0.000 1.261 6 H CB 0.312 30.070 29.762 -0.006 0.000 1.850 6 H HN 0.770 nan 8.280 nan 0.000 0.478 7 T N -2.423 112.193 114.554 0.104 0.000 2.819 7 T HA 0.328 4.678 4.350 -0.000 0.000 0.271 7 T C 1.177 175.980 174.700 0.171 0.000 0.986 7 T CA -0.118 62.021 62.100 0.064 0.000 0.989 7 T CB 0.817 69.718 68.868 0.055 0.000 1.396 7 T HN 1.079 nan 8.240 nan 0.000 0.597 8 T N -1.639 112.975 114.554 0.100 0.000 3.072 8 T HA 0.035 4.385 4.350 -0.000 0.000 0.266 8 T C 1.461 176.206 174.700 0.074 0.000 1.127 8 T CA 1.141 63.298 62.100 0.095 0.000 1.107 8 T CB -0.971 67.929 68.868 0.053 0.000 0.910 8 T HN 0.908 nan 8.240 nan 0.000 0.513 9 T N -0.900 113.697 114.554 0.072 0.000 3.145 9 T HA 0.415 4.765 4.350 -0.000 0.000 0.281 9 T C 0.364 175.090 174.700 0.043 0.000 1.003 9 T CA -0.192 61.935 62.100 0.045 0.000 0.901 9 T CB 0.014 68.901 68.868 0.032 0.000 1.112 9 T HN 0.473 nan 8.240 nan 0.000 0.535 10 S N 0.177 115.918 115.700 0.068 0.000 2.570 10 S HA 0.724 5.194 4.470 -0.000 0.000 0.286 10 S C -0.514 174.105 174.600 0.031 0.000 1.099 10 S CA -1.141 57.092 58.200 0.055 0.000 0.913 10 S CB 2.358 65.603 63.200 0.076 0.000 1.085 10 S HN 0.370 nan 8.310 nan 0.000 0.480 11 R N 0.434 120.934 120.500 0.001 0.000 2.641 11 R HA 0.546 4.886 4.340 -0.000 0.000 0.269 11 R C 0.203 176.486 176.300 -0.028 0.000 1.074 11 R CA -0.003 56.067 56.100 -0.050 0.000 1.133 11 R CB 0.350 30.633 30.300 -0.028 0.000 1.029 11 R HN 0.909 nan 8.270 nan 0.000 0.488 12 A N 5.214 127.967 122.820 -0.112 0.000 2.444 12 A HA 0.265 4.585 4.320 -0.000 0.000 0.273 12 A C 0.143 177.803 177.584 0.127 0.000 1.136 12 A CA -0.251 51.785 52.037 -0.002 0.000 0.799 12 A CB -0.346 18.555 19.000 -0.165 0.000 1.081 12 A HN 0.648 nan 8.150 nan 0.000 0.509 13 I N 0.952 121.626 120.570 0.173 0.000 2.822 13 I HA 0.598 4.768 4.170 -0.000 0.000 0.312 13 I C -0.477 175.730 176.117 0.149 0.000 1.011 13 I CA -1.181 60.199 61.300 0.132 0.000 1.105 13 I CB 1.447 39.493 38.000 0.078 0.000 1.291 13 I HN 0.476 nan 8.210 nan 0.000 0.474 14 L N 2.866 124.120 121.223 0.053 0.000 2.307 14 L HA 0.619 4.959 4.340 -0.000 0.000 0.284 14 L C -0.378 176.452 176.870 -0.067 0.000 1.023 14 L CA 0.444 55.236 54.840 -0.080 0.000 0.810 14 L CB 1.583 43.556 42.059 -0.143 0.000 1.231 14 L HN 0.867 nan 8.230 nan 0.000 0.423 15 T N 1.131 115.632 114.554 -0.088 0.000 2.906 15 T HA 0.372 4.722 4.350 -0.000 0.000 0.295 15 T C -0.660 173.999 174.700 -0.068 0.000 1.075 15 T CA -0.841 61.224 62.100 -0.058 0.000 1.005 15 T CB 1.308 70.155 68.868 -0.035 0.000 1.136 15 T HN 0.485 nan 8.240 nan 0.000 0.498 16 N N 0.118 118.791 118.700 -0.046 0.000 2.401 16 N HA 0.179 4.919 4.740 -0.000 0.000 0.255 16 N C 0.187 175.678 175.510 -0.031 0.000 1.110 16 N CA -0.583 52.442 53.050 -0.041 0.000 0.949 16 N CB 0.043 38.512 38.487 -0.030 0.000 1.110 16 N HN 0.668 nan 8.380 nan 0.000 0.490 17 c N 2.956 121.537 118.600 -0.033 0.000 2.697 17 c HA 0.435 5.005 4.570 -0.000 0.000 0.267 17 c C 1.578 175.661 174.090 -0.011 0.000 1.278 17 c CA 0.371 56.688 56.329 -0.019 0.000 1.708 17 c CB -1.780 40.718 42.510 -0.020 0.000 1.860 17 c HN 0.985 nan 8.230 nan 0.000 0.589 18 G N 2.235 111.026 108.800 -0.015 0.000 2.611 18 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.301 18 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.301 18 G C 0.004 174.899 174.900 -0.007 0.000 1.233 18 G CA 0.494 45.587 45.100 -0.010 0.000 0.993 18 G HN 0.718 nan 8.290 nan 0.000 0.553 19 E N 0.936 121.135 120.200 -0.002 0.000 2.561 19 E HA 0.583 4.933 4.350 -0.000 0.000 0.225 19 E C -0.149 176.454 176.600 0.006 0.000 1.035 19 E CA -0.722 55.678 56.400 0.000 0.000 0.904 19 E CB 0.702 30.402 29.700 0.000 0.000 1.291 19 E HN 0.412 nan 8.360 nan 0.000 0.444 20 N N 0.995 119.701 118.700 0.009 0.000 2.571 20 N HA 0.242 4.982 4.740 -0.000 0.000 0.273 20 N C -0.916 174.609 175.510 0.025 0.000 1.340 20 N CA -0.612 52.449 53.050 0.019 0.000 0.789 20 N CB 2.158 40.659 38.487 0.024 0.000 1.514 20 N HN 0.302 nan 8.380 nan 0.000 0.499 21 S N -0.376 115.347 115.700 0.039 0.000 2.645 21 S HA 0.627 5.097 4.470 -0.000 0.000 0.266 21 S C 0.012 174.653 174.600 0.069 0.000 1.258 21 S CA -0.550 57.680 58.200 0.049 0.000 0.990 21 S CB 0.505 63.738 63.200 0.056 0.000 0.967 21 S HN 0.570 nan 8.310 nan 0.000 0.556 22 c N 1.116 119.757 118.600 0.069 0.000 2.595 22 c HA 0.894 5.464 4.570 -0.000 0.000 0.338 22 c C -0.694 173.473 174.090 0.129 0.000 1.219 22 c CA -0.766 55.593 56.329 0.050 0.000 1.811 22 c CB 0.581 43.092 42.510 0.001 0.000 2.313 22 c HN 0.968 nan 8.230 nan 0.000 0.499 23 Y N -0.475 119.839 120.300 0.023 0.000 2.588 23 Y HA 0.798 5.348 4.550 -0.000 0.000 0.343 23 Y C -0.721 175.192 175.900 0.022 0.000 1.065 23 Y CA -1.324 56.786 58.100 0.017 0.000 1.038 23 Y CB 1.021 39.479 38.460 -0.003 0.000 1.297 23 Y HN 0.668 nan 8.280 nan 0.000 0.467 24 R N 3.165 123.818 120.500 0.254 0.000 2.451 24 R HA 0.440 4.780 4.340 -0.000 0.000 0.307 24 R C -1.729 174.698 176.300 0.211 0.000 0.965 24 R CA -0.828 55.367 56.100 0.159 0.000 0.865 24 R CB 1.305 31.662 30.300 0.096 0.000 1.174 24 R HN 0.913 nan 8.270 nan 0.000 0.455 25 K N 2.799 123.330 120.400 0.219 0.000 2.307 25 K HA 0.382 4.702 4.320 -0.000 0.000 0.263 25 K C -1.353 175.292 176.600 0.076 0.000 0.973 25 K CA -0.420 55.948 56.287 0.135 0.000 0.846 25 K CB 1.329 33.919 32.500 0.151 0.000 1.100 25 K HN 0.730 nan 8.250 nan 0.000 0.438 26 S N 2.728 118.449 115.700 0.035 0.000 2.651 26 S HA 0.445 4.915 4.470 -0.000 0.000 0.279 26 S C -0.844 173.748 174.600 -0.014 0.000 1.148 26 S CA -1.147 57.062 58.200 0.015 0.000 0.837 26 S CB 1.327 64.532 63.200 0.008 0.000 1.138 26 S HN 0.679 nan 8.310 nan 0.000 0.478 27 R N 0.532 121.021 120.500 -0.017 0.000 2.370 27 R HA 0.212 4.552 4.340 -0.000 0.000 0.309 27 R C 1.694 177.945 176.300 -0.081 0.000 1.059 27 R CA -0.281 55.797 56.100 -0.037 0.000 0.981 27 R CB 0.419 30.713 30.300 -0.010 0.000 0.972 27 R HN 0.860 nan 8.270 nan 0.000 0.437 28 R N 2.905 123.300 120.500 -0.176 0.000 2.148 28 R HA -0.074 4.266 4.340 -0.000 0.000 0.227 28 R C -0.103 175.973 176.300 -0.374 0.000 1.103 28 R CA 1.149 57.061 56.100 -0.314 0.000 0.983 28 R CB 0.152 30.174 30.300 -0.463 0.000 0.874 28 R HN 0.577 nan 8.270 nan 0.000 0.451 29 H N -0.178 118.895 119.070 0.005 0.000 2.621 29 H HA 0.380 4.936 4.556 -0.000 0.000 0.360 29 H C -2.412 172.917 175.328 0.003 0.000 1.163 29 H CA -3.126 52.925 56.048 0.004 0.000 1.194 29 H CB 1.316 31.080 29.762 0.003 0.000 1.649 29 H HN -0.021 nan 8.280 nan 0.000 0.532 30 P HA 0.017 nan 4.420 nan 0.000 0.266 30 P C -2.174 175.163 177.300 0.061 0.000 1.195 30 P CA -0.733 62.408 63.100 0.068 0.000 0.768 30 P CB -0.063 31.667 31.700 0.050 0.000 0.838 31 P HA 0.166 nan 4.420 nan 0.000 0.281 31 P C -0.638 176.674 177.300 0.020 0.000 1.252 31 P CA -0.227 62.887 63.100 0.024 0.000 0.778 31 P CB 0.844 32.552 31.700 0.014 0.000 0.895 32 K N 3.432 123.840 120.400 0.012 0.000 3.006 32 K HA 0.190 4.510 4.320 -0.000 0.000 0.262 32 K C 0.428 177.024 176.600 -0.007 0.000 1.289 32 K CA -0.315 55.973 56.287 0.001 0.000 1.245 32 K CB -0.174 32.326 32.500 -0.000 0.000 1.614 32 K HN 0.400 nan 8.250 nan 0.000 0.322 33 M N 1.117 120.715 119.600 -0.003 0.000 2.245 33 M HA 0.044 4.524 4.480 -0.000 0.000 0.344 33 M C 0.333 176.635 176.300 0.003 0.000 1.170 33 M CA -0.234 55.063 55.300 -0.006 0.000 1.135 33 M CB 0.179 32.779 32.600 0.000 0.000 1.574 33 M HN -0.102 nan 8.290 nan 0.000 0.452 34 V N 5.343 125.260 119.914 0.004 0.000 2.455 34 V HA 0.062 4.182 4.120 -0.000 0.000 0.273 34 V C 1.387 177.536 176.094 0.091 0.000 1.045 34 V CA -0.011 62.313 62.300 0.041 0.000 0.976 34 V CB 0.458 32.297 31.823 0.026 0.000 0.993 34 V HN 0.767 nan 8.190 nan 0.000 0.475 35 L N 4.321 125.596 121.223 0.087 0.000 2.554 35 L HA 0.499 4.839 4.340 -0.000 0.000 0.225 35 L C 0.974 177.897 176.870 0.089 0.000 1.104 35 L CA 0.594 55.484 54.840 0.085 0.000 0.866 35 L CB 0.110 42.196 42.059 0.044 0.000 1.047 35 L HN 0.847 nan 8.230 nan 0.000 0.468 36 G N 0.105 108.939 108.800 0.056 0.000 2.361 36 G HA2 0.374 4.334 3.960 -0.000 0.000 0.299 36 G HA3 0.374 4.334 3.960 -0.000 0.000 0.299 36 G C -1.557 173.109 174.900 -0.390 0.000 1.544 36 G CA -0.847 44.073 45.100 -0.299 0.000 0.860 36 G HN -0.078 nan 8.290 nan 0.000 0.610 37 R N -0.552 119.420 120.500 -0.879 0.000 2.740 37 R HA 0.845 5.185 4.340 -0.000 0.000 0.273 37 R C -0.008 175.799 176.300 -0.822 0.000 0.998 37 R CA -0.283 55.372 56.100 -0.741 0.000 0.900 37 R CB 2.485 32.611 30.300 -0.291 0.000 1.223 37 R HN 1.531 nan 8.270 nan 0.000 0.466 38 G N 0.306 108.368 108.800 -1.231 0.000 2.341 38 G HA2 0.260 4.220 3.960 -0.000 0.000 0.299 38 G HA3 0.260 4.220 3.960 -0.000 0.000 0.299 38 G C -1.260 173.393 174.900 -0.411 0.000 1.274 38 G CA -0.687 44.043 45.100 -0.617 0.000 0.853 38 G HN 0.616 nan 8.290 nan 0.000 0.493 39 c N 0.302 118.879 118.600 -0.038 0.000 2.534 39 c HA 0.921 5.491 4.570 -0.000 0.000 0.385 39 c C 1.235 175.471 174.090 0.243 0.000 1.264 39 c CA 1.098 57.469 56.329 0.069 0.000 2.342 39 c CB -0.036 42.500 42.510 0.044 0.000 2.564 39 c HN 2.343 nan 8.230 nan 0.000 0.603 40 G N 0.186 109.106 108.800 0.199 0.000 2.549 40 G HA2 0.029 3.989 3.960 -0.000 0.000 0.404 40 G HA3 0.029 3.989 3.960 -0.000 0.000 0.404 40 G C -0.872 174.146 174.900 0.197 0.000 1.292 40 G CA -0.090 45.110 45.100 0.168 0.000 0.935 40 G HN 1.330 nan 8.290 nan 0.000 0.512 41 c N 2.848 121.481 118.600 0.056 0.000 3.123 41 c HA 0.641 5.211 4.570 -0.000 0.000 0.284 41 c C -1.951 172.079 174.090 -0.099 0.000 1.076 41 c CA -0.823 55.509 56.329 0.005 0.000 1.416 41 c CB -0.237 42.292 42.510 0.031 0.000 1.841 41 c HN 0.806 nan 8.230 nan 0.000 0.501 42 P HA 0.333 nan 4.420 nan 0.000 0.280 42 P C -2.477 174.722 177.300 -0.169 0.000 1.244 42 P CA -0.774 62.183 63.100 -0.238 0.000 0.784 42 P CB 0.674 32.135 31.700 -0.399 0.000 0.913 43 P HA -0.006 nan 4.420 nan 0.000 0.264 43 P C 0.651 177.904 177.300 -0.079 0.000 1.183 43 P CA 0.371 63.425 63.100 -0.076 0.000 0.763 43 P CB 0.413 32.079 31.700 -0.056 0.000 0.807 44 G N 1.596 110.361 108.800 -0.059 0.000 2.684 44 G HA2 0.067 4.027 3.960 -0.000 0.000 0.255 44 G HA3 0.067 4.027 3.960 -0.000 0.000 0.255 44 G C 0.101 174.973 174.900 -0.047 0.000 1.219 44 G CA -0.076 44.992 45.100 -0.053 0.000 0.901 44 G HN 0.601 nan 8.290 nan 0.000 0.548 45 D N -1.834 118.539 120.400 -0.045 0.000 2.562 45 D HA 0.088 4.728 4.640 -0.000 0.000 0.246 45 D C 1.073 177.356 176.300 -0.028 0.000 1.347 45 D CA 0.841 54.820 54.000 -0.035 0.000 0.800 45 D CB 0.065 40.843 40.800 -0.037 0.000 1.111 45 D HN 0.509 nan 8.370 nan 0.000 0.508 46 D N -0.808 119.570 120.400 -0.037 0.000 2.462 46 D HA -0.352 4.288 4.640 -0.000 0.000 0.172 46 D C 0.747 177.012 176.300 -0.058 0.000 1.218 46 D CA 1.971 55.953 54.000 -0.030 0.000 1.131 46 D CB -1.604 39.203 40.800 0.012 0.000 1.155 46 D HN 0.306 nan 8.370 nan 0.000 0.443 47 N N -0.674 117.996 118.700 -0.050 0.000 2.482 47 N HA 0.290 5.030 4.740 -0.000 0.000 0.179 47 N C -0.184 175.270 175.510 -0.093 0.000 1.039 47 N CA 0.605 53.628 53.050 -0.046 0.000 0.884 47 N CB 0.452 38.941 38.487 0.003 0.000 1.113 47 N HN 0.431 nan 8.380 nan 0.000 0.440 48 L N 1.203 122.382 121.223 -0.073 0.000 2.305 48 L HA 0.447 4.787 4.340 -0.000 0.000 0.284 48 L C -0.295 176.533 176.870 -0.070 0.000 1.013 48 L CA -0.629 54.172 54.840 -0.066 0.000 0.819 48 L CB 1.984 44.015 42.059 -0.045 0.000 1.227 48 L HN 0.106 nan 8.230 nan 0.000 0.417 49 E N 2.465 122.624 120.200 -0.068 0.000 2.227 49 E HA 0.461 4.811 4.350 -0.000 0.000 0.282 49 E C -1.402 175.188 176.600 -0.016 0.000 1.015 49 E CA -0.558 55.812 56.400 -0.051 0.000 0.823 49 E CB 1.854 31.521 29.700 -0.055 0.000 1.081 49 E HN 0.318 nan 8.360 nan 0.000 0.396 50 V N 3.483 123.390 119.914 -0.011 0.000 2.409 50 V HA 0.451 4.571 4.120 -0.000 0.000 0.290 50 V C 0.019 176.134 176.094 0.036 0.000 1.017 50 V CA -0.621 61.688 62.300 0.015 0.000 0.841 50 V CB 1.115 32.915 31.823 -0.039 0.000 1.003 50 V HN 0.695 nan 8.190 nan 0.000 0.426 51 K N 2.534 122.977 120.400 0.071 0.000 2.182 51 K HA 0.760 5.080 4.320 -0.000 0.000 0.262 51 K C -0.662 175.999 176.600 0.103 0.000 0.957 51 K CA -0.390 55.939 56.287 0.069 0.000 0.842 51 K CB 1.484 34.022 32.500 0.063 0.000 1.099 51 K HN 0.804 nan 8.250 nan 0.000 0.438 52 c N 1.201 119.852 118.600 0.084 0.000 2.561 52 c HA 0.851 5.421 4.570 -0.000 0.000 0.319 52 c C 0.588 174.720 174.090 0.070 0.000 1.198 52 c CA -1.019 55.367 56.329 0.095 0.000 1.665 52 c CB 0.144 42.705 42.510 0.084 0.000 2.258 52 c HN 1.115 nan 8.230 nan 0.000 0.493 53 c N 0.065 118.706 118.600 0.069 0.000 3.235 53 c HA 0.883 5.453 4.570 -0.000 0.000 0.351 53 c C 0.646 174.760 174.090 0.040 0.000 1.520 53 c CA -0.309 56.050 56.329 0.051 0.000 1.474 53 c CB 1.003 43.544 42.510 0.052 0.000 2.019 53 c HN 0.798 nan 8.230 nan 0.000 0.446 54 T N 0.036 114.607 114.554 0.028 0.000 3.009 54 T HA 0.461 4.811 4.350 -0.000 0.000 0.267 54 T C 0.025 174.731 174.700 0.011 0.000 0.942 54 T CA 0.976 63.088 62.100 0.020 0.000 0.883 54 T CB -0.127 68.752 68.868 0.018 0.000 1.192 54 T HN 1.407 nan 8.240 nan 0.000 0.524 55 S N 1.187 116.895 115.700 0.012 0.000 2.686 55 S HA 0.535 5.005 4.470 -0.000 0.000 0.273 55 S C -3.327 171.278 174.600 0.008 0.000 1.060 55 S CA -1.202 57.001 58.200 0.004 0.000 0.845 55 S CB 1.030 64.230 63.200 0.001 0.000 1.086 55 S HN 0.050 nan 8.310 nan 0.000 0.461 56 P HA 0.548 nan 4.420 nan 0.000 0.301 56 P C -1.064 176.226 177.300 -0.017 0.000 1.309 56 P CA -0.398 62.697 63.100 -0.009 0.000 0.782 56 P CB 0.113 31.806 31.700 -0.011 0.000 1.282 57 D N 0.326 120.707 120.400 -0.032 0.000 2.622 57 D HA -0.094 4.546 4.640 -0.000 0.000 0.227 57 D C 0.612 176.878 176.300 -0.057 0.000 1.159 57 D CA 1.027 54.992 54.000 -0.060 0.000 0.865 57 D CB -0.041 40.719 40.800 -0.067 0.000 1.207 57 D HN 0.367 nan 8.370 nan 0.000 0.492 58 K N -0.089 120.238 120.400 -0.121 0.000 3.088 58 K HA -0.255 4.065 4.320 -0.000 0.000 0.273 58 K C 1.227 177.914 176.600 0.146 0.000 1.111 58 K CA 0.837 57.084 56.287 -0.066 0.000 0.803 58 K CB -2.603 29.900 32.500 0.005 0.000 1.226 58 K HN 0.660 nan 8.250 nan 0.000 0.485 59 c N -0.085 118.563 118.600 0.080 0.000 2.481 59 c HA 0.002 4.572 4.570 -0.000 0.000 0.275 59 c C 1.821 176.008 174.090 0.161 0.000 1.419 59 c CA 0.579 56.970 56.329 0.104 0.000 1.773 59 c CB -0.814 41.728 42.510 0.053 0.000 1.862 59 c HN 0.581 nan 8.230 nan 0.000 0.530 60 N N -0.085 118.727 118.700 0.187 0.000 2.449 60 N HA -0.053 4.687 4.740 -0.000 0.000 0.191 60 N C 0.280 175.940 175.510 0.250 0.000 1.161 60 N CA -0.243 52.914 53.050 0.179 0.000 0.863 60 N CB -0.987 37.553 38.487 0.089 0.000 0.980 60 N HN 0.769 nan 8.380 nan 0.000 0.458 61 Y N 0.000 120.411 120.300 0.185 0.000 2.660 61 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 61 Y CA 0.000 58.140 58.100 0.066 0.000 1.940 61 Y CB 0.000 38.516 38.460 0.094 0.000 1.050 61 Y HN 0.000 nan 8.280 nan 0.000 0.758