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 1onj_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEcHNQQSSQ TPTTKTcSGE TNcYKKWWSD HRGTIIERGc GcPKVKPGVN DATA SEQUENCE LNccTTDRcN N 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.858 176.870 -0.020 0.000 1.165 1 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 1 L CB 0.000 42.062 42.059 0.005 0.000 0.961 2 E N 4.063 124.241 120.200 -0.038 0.000 2.166 2 E HA 0.695 5.044 4.350 -0.001 0.000 0.275 2 E C -1.540 175.004 176.600 -0.092 0.000 0.941 2 E CA -0.483 55.876 56.400 -0.070 0.000 0.784 2 E CB 1.248 30.895 29.700 -0.088 0.000 1.115 2 E HN 0.759 nan 8.360 nan 0.000 0.399 3 c N 3.642 122.178 118.600 -0.107 0.000 2.712 3 c HA 0.421 4.990 4.570 -0.001 0.000 0.308 3 c C -0.316 173.678 174.090 -0.161 0.000 1.201 3 c CA -0.916 55.348 56.329 -0.109 0.000 1.554 3 c CB 1.153 43.630 42.510 -0.055 0.000 2.117 3 c HN 0.780 nan 8.230 nan 0.000 0.480 4 H N 2.920 121.947 119.070 -0.072 0.000 2.707 4 H HA 0.151 4.706 4.556 -0.001 0.000 0.359 4 H C 0.409 175.672 175.328 -0.108 0.000 1.113 4 H CA 0.921 56.921 56.048 -0.079 0.000 1.422 4 H CB 0.935 30.648 29.762 -0.082 0.000 1.443 4 H HN 0.835 nan 8.280 nan 0.000 0.591 5 N N 1.183 119.908 118.700 0.043 0.000 2.081 5 N HA -0.088 4.652 4.740 -0.001 0.000 0.230 5 N C 0.001 175.510 175.510 -0.002 0.000 1.351 5 N CA -0.344 52.695 53.050 -0.018 0.000 0.840 5 N CB 0.669 39.144 38.487 -0.021 0.000 1.189 5 N HN 0.552 nan 8.380 nan 0.000 0.503 6 Q N 0.920 120.730 119.800 0.017 0.000 2.368 6 Q HA 0.226 4.565 4.340 -0.001 0.000 0.237 6 Q C -0.784 175.201 176.000 -0.024 0.000 0.987 6 Q CA 0.167 55.969 55.803 -0.002 0.000 0.896 6 Q CB 1.078 29.814 28.738 -0.002 0.000 1.241 6 Q HN 0.244 nan 8.270 nan 0.000 0.485 7 Q N 0.911 120.697 119.800 -0.024 0.000 2.230 7 Q HA 0.308 4.647 4.340 -0.001 0.000 0.248 7 Q C 0.245 176.207 176.000 -0.062 0.000 0.915 7 Q CA -0.298 55.485 55.803 -0.033 0.000 0.900 7 Q CB 1.403 30.130 28.738 -0.019 0.000 1.229 7 Q HN 0.963 nan 8.270 nan 0.000 0.439 8 S N 0.931 116.581 115.700 -0.082 0.000 4.136 8 S HA -0.303 4.167 4.470 -0.001 0.000 0.539 8 S C 0.876 175.407 174.600 -0.114 0.000 1.754 8 S CA 1.695 59.828 58.200 -0.111 0.000 4.093 8 S CB -1.122 62.009 63.200 -0.117 0.000 1.066 8 S HN 0.768 nan 8.310 nan 0.000 0.491 9 S N 2.733 118.371 115.700 -0.103 0.000 2.614 9 S HA 0.203 4.673 4.470 -0.001 0.000 0.230 9 S C 0.476 175.029 174.600 -0.079 0.000 0.952 9 S CA -0.128 58.013 58.200 -0.098 0.000 0.949 9 S CB 0.058 63.203 63.200 -0.092 0.000 0.786 9 S HN 0.398 nan 8.310 nan 0.000 0.478 10 Q N 1.537 121.297 119.800 -0.068 0.000 2.492 10 Q HA 0.126 4.465 4.340 -0.001 0.000 0.238 10 Q C 0.047 176.018 176.000 -0.049 0.000 1.045 10 Q CA 0.248 56.021 55.803 -0.050 0.000 0.934 10 Q CB 0.178 28.894 28.738 -0.037 0.000 1.276 10 Q HN 0.135 nan 8.270 nan 0.000 0.521 11 T N 3.569 118.102 114.554 -0.034 0.000 2.905 11 T HA 0.061 4.411 4.350 -0.001 0.000 0.299 11 T C -2.231 172.459 174.700 -0.017 0.000 1.024 11 T CA -0.817 61.267 62.100 -0.027 0.000 1.151 11 T CB -0.053 68.805 68.868 -0.016 0.000 0.987 11 T HN 0.326 nan 8.240 nan 0.000 0.535 12 P HA 0.188 nan 4.420 nan 0.000 0.265 12 P C -0.181 177.174 177.300 0.092 0.000 1.193 12 P CA -0.109 63.010 63.100 0.031 0.000 0.765 12 P CB 0.438 32.145 31.700 0.012 0.000 0.823 13 T N -1.134 113.506 114.554 0.143 0.000 2.883 13 T HA 0.801 5.151 4.350 -0.001 0.000 0.301 13 T C -0.629 174.104 174.700 0.054 0.000 1.158 13 T CA -0.719 61.425 62.100 0.072 0.000 1.007 13 T CB 1.706 70.592 68.868 0.030 0.000 1.186 13 T HN 0.424 nan 8.240 nan 0.000 0.499 14 T N -1.344 113.179 114.554 -0.051 0.000 2.883 14 T HA 0.831 5.180 4.350 -0.001 0.000 0.296 14 T C -1.181 173.471 174.700 -0.080 0.000 1.117 14 T CA -1.099 60.919 62.100 -0.137 0.000 1.006 14 T CB 2.066 70.769 68.868 -0.276 0.000 1.191 14 T HN 1.147 nan 8.240 nan 0.000 0.508 15 K N -0.146 120.207 120.400 -0.079 0.000 2.443 15 K HA 0.668 4.988 4.320 -0.001 0.000 0.251 15 K C -1.300 175.272 176.600 -0.047 0.000 0.972 15 K CA -0.877 55.383 56.287 -0.046 0.000 0.833 15 K CB 1.950 34.436 32.500 -0.024 0.000 1.317 15 K HN 0.497 nan 8.250 nan 0.000 0.441 16 T N 1.766 116.302 114.554 -0.030 0.000 2.738 16 T HA 0.236 4.586 4.350 -0.001 0.000 0.298 16 T C 0.032 174.726 174.700 -0.010 0.000 0.962 16 T CA -0.528 61.558 62.100 -0.025 0.000 0.972 16 T CB -0.051 68.805 68.868 -0.020 0.000 0.928 16 T HN 0.582 nan 8.240 nan 0.000 0.474 17 c N 3.132 121.729 118.600 -0.005 0.000 2.727 17 c HA 0.285 4.854 4.570 -0.001 0.000 0.401 17 c C 1.531 175.627 174.090 0.010 0.000 1.294 17 c CA -0.723 55.612 56.329 0.010 0.000 2.134 17 c CB -0.290 42.231 42.510 0.018 0.000 2.724 17 c HN 0.931 nan 8.230 nan 0.000 0.677 18 S N 0.248 115.958 115.700 0.016 0.000 2.257 18 S HA 0.568 5.037 4.470 -0.001 0.000 0.191 18 S C 0.619 175.229 174.600 0.016 0.000 1.386 18 S CA 0.100 58.308 58.200 0.013 0.000 1.233 18 S CB 0.184 63.392 63.200 0.013 0.000 1.138 18 S HN 1.699 nan 8.310 nan 0.000 0.483 19 G N 1.040 109.849 108.800 0.016 0.000 2.481 19 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.200 19 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.200 19 G C -0.230 174.683 174.900 0.021 0.000 1.012 19 G CA -0.616 44.493 45.100 0.017 0.000 0.676 19 G HN 0.551 nan 8.290 nan 0.000 0.488 20 E N 1.318 121.535 120.200 0.029 0.000 2.437 20 E HA 0.430 4.779 4.350 -0.001 0.000 0.263 20 E C 1.318 177.939 176.600 0.034 0.000 1.030 20 E CA 1.041 57.463 56.400 0.038 0.000 0.934 20 E CB 0.781 30.515 29.700 0.056 0.000 0.943 20 E HN 0.476 nan 8.360 nan 0.000 0.444 21 T N -1.401 113.175 114.554 0.037 0.000 3.182 21 T HA 0.323 4.672 4.350 -0.001 0.000 0.277 21 T C -0.071 174.655 174.700 0.043 0.000 1.013 21 T CA -0.557 61.563 62.100 0.033 0.000 0.900 21 T CB -0.215 68.669 68.868 0.026 0.000 1.098 21 T HN 0.248 nan 8.240 nan 0.000 0.543 22 N N -0.530 118.205 118.700 0.060 0.000 2.357 22 N HA 0.682 5.422 4.740 -0.001 0.000 0.284 22 N C -1.561 174.011 175.510 0.104 0.000 1.236 22 N CA -0.609 52.489 53.050 0.080 0.000 0.774 22 N CB 1.976 40.519 38.487 0.094 0.000 1.534 22 N HN 0.174 nan 8.380 nan 0.000 0.478 23 c N 1.120 119.786 118.600 0.110 0.000 2.667 23 c HA 0.719 5.288 4.570 -0.001 0.000 0.323 23 c C -1.168 173.030 174.090 0.180 0.000 1.214 23 c CA -0.771 55.617 56.329 0.099 0.000 1.721 23 c CB 0.055 42.592 42.510 0.044 0.000 2.275 23 c HN 0.808 nan 8.230 nan 0.000 0.491 24 Y N -0.119 120.232 120.300 0.085 0.000 2.553 24 Y HA 0.791 5.341 4.550 -0.001 0.000 0.347 24 Y C -0.879 175.106 175.900 0.141 0.000 1.019 24 Y CA -1.208 56.957 58.100 0.109 0.000 1.032 24 Y CB 1.197 39.714 38.460 0.095 0.000 1.284 24 Y HN 0.637 nan 8.280 nan 0.000 0.466 25 K N 3.175 123.776 120.400 0.336 0.000 2.541 25 K HA 0.446 4.765 4.320 -0.001 0.000 0.250 25 K C -1.914 175.048 176.600 0.604 0.000 0.950 25 K CA -0.826 55.654 56.287 0.323 0.000 0.805 25 K CB 1.339 33.973 32.500 0.222 0.000 1.166 25 K HN 0.906 nan 8.250 nan 0.000 0.430 26 K N 2.931 123.700 120.400 0.614 0.000 2.378 26 K HA 0.616 4.935 4.320 -0.001 0.000 0.252 26 K C -1.342 175.669 176.600 0.685 0.000 0.931 26 K CA -0.927 55.697 56.287 0.562 0.000 0.794 26 K CB 1.406 34.171 32.500 0.443 0.000 1.181 26 K HN 0.592 nan 8.250 nan 0.000 0.425 27 W N 1.489 122.965 121.300 0.294 0.000 3.213 27 W HA 0.707 5.367 4.660 -0.001 0.000 0.318 27 W C -2.025 174.718 176.519 0.373 0.000 1.248 27 W CA -0.754 56.724 57.345 0.220 0.000 1.187 27 W CB 0.658 30.143 29.460 0.042 0.000 1.403 27 W HN 0.924 nan 8.180 nan 0.000 0.556 28 W N 0.734 122.137 121.300 0.171 0.000 2.895 28 W HA 0.838 5.497 4.660 -0.000 0.000 0.377 28 W C -1.791 174.791 176.519 0.106 0.000 1.191 28 W CA -1.270 56.112 57.345 0.061 0.000 1.179 28 W CB 0.732 30.192 29.460 -0.000 0.000 1.469 28 W HN 0.463 nan 8.180 nan 0.000 0.577 29 S N 1.250 117.054 115.700 0.172 0.000 2.568 29 S HA 0.598 5.067 4.470 -0.001 0.000 0.293 29 S C -1.063 173.613 174.600 0.126 0.000 1.089 29 S CA -0.604 57.610 58.200 0.023 0.000 0.945 29 S CB 1.856 65.094 63.200 0.063 0.000 1.077 29 S HN 0.569 nan 8.310 nan 0.000 0.485 30 D N -0.613 119.807 120.400 0.033 0.000 2.801 30 D HA 0.190 4.829 4.640 -0.001 0.000 0.277 30 D C 0.956 177.296 176.300 0.066 0.000 1.125 30 D CA -0.563 53.504 54.000 0.111 0.000 1.102 30 D CB -0.397 40.481 40.800 0.130 0.000 1.400 30 D HN 0.626 nan 8.370 nan 0.000 0.601 31 H N -0.413 118.682 119.070 0.040 0.000 2.518 31 H HA 0.061 4.617 4.556 -0.001 0.000 0.289 31 H C 1.208 176.542 175.328 0.011 0.000 1.051 31 H CA 1.097 57.160 56.048 0.026 0.000 1.280 31 H CB 0.106 29.884 29.762 0.026 0.000 1.380 31 H HN 0.273 nan 8.280 nan 0.000 0.566 32 R N 0.371 120.525 120.500 -0.577 0.000 2.254 32 R HA 0.233 4.572 4.340 -0.001 0.000 0.195 32 R C 0.543 176.720 176.300 -0.206 0.000 0.957 32 R CA 0.659 56.492 56.100 -0.445 0.000 1.024 32 R CB 0.704 30.718 30.300 -0.476 0.000 0.952 32 R HN 0.619 nan 8.270 nan 0.000 0.484 33 G N -1.422 107.286 108.800 -0.154 0.000 2.250 33 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.252 33 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.252 33 G C -1.088 173.740 174.900 -0.119 0.000 1.325 33 G CA -0.661 44.377 45.100 -0.103 0.000 1.091 33 G HN 0.011 nan 8.290 nan 0.000 0.476 34 T N 1.065 115.554 114.554 -0.108 0.000 2.832 34 T HA 0.579 4.928 4.350 -0.001 0.000 0.296 34 T C 0.395 174.960 174.700 -0.226 0.000 0.968 34 T CA 0.363 62.387 62.100 -0.126 0.000 1.107 34 T CB 0.617 69.452 68.868 -0.055 0.000 0.916 34 T HN 0.512 nan 8.240 nan 0.000 0.517 35 I N 3.883 124.214 120.570 -0.399 0.000 2.404 35 I HA 0.513 4.682 4.170 -0.001 0.000 0.293 35 I C -0.329 175.550 176.117 -0.397 0.000 0.992 35 I CA -0.799 60.185 61.300 -0.528 0.000 1.149 35 I CB 1.454 38.840 38.000 -1.022 0.000 1.315 35 I HN 0.434 nan 8.210 nan 0.000 0.446 36 I N 5.299 125.744 120.570 -0.208 0.000 2.533 36 I HA 0.376 4.546 4.170 -0.001 0.000 0.290 36 I C -0.535 175.594 176.117 0.020 0.000 1.056 36 I CA -0.528 60.755 61.300 -0.028 0.000 1.057 36 I CB 2.273 40.236 38.000 -0.061 0.000 1.240 36 I HN 0.595 nan 8.210 nan 0.000 0.423 37 E N 6.710 127.007 120.200 0.162 0.000 2.199 37 E HA 0.636 4.985 4.350 -0.001 0.000 0.269 37 E C -1.235 175.427 176.600 0.103 0.000 0.899 37 E CA -0.731 55.779 56.400 0.183 0.000 0.772 37 E CB 1.798 31.708 29.700 0.350 0.000 1.155 37 E HN 0.538 nan 8.360 nan 0.000 0.408 38 R N 2.116 122.564 120.500 -0.086 0.000 2.725 38 R HA 0.765 5.104 4.340 -0.001 0.000 0.277 38 R C -0.516 175.460 176.300 -0.539 0.000 0.987 38 R CA -0.813 55.066 56.100 -0.369 0.000 0.901 38 R CB 2.356 32.559 30.300 -0.162 0.000 1.207 38 R HN 0.711 nan 8.270 nan 0.000 0.463 39 G N 0.385 108.630 108.800 -0.925 0.000 2.341 39 G HA2 0.268 4.227 3.960 -0.001 0.000 0.299 39 G HA3 0.268 4.227 3.960 -0.001 0.000 0.299 39 G C -1.346 173.409 174.900 -0.241 0.000 1.274 39 G CA -0.638 44.184 45.100 -0.463 0.000 0.853 39 G HN 0.605 nan 8.290 nan 0.000 0.493 40 c N 0.379 119.027 118.600 0.079 0.000 2.405 40 c HA 0.936 5.506 4.570 -0.001 0.000 0.365 40 c C 1.213 175.494 174.090 0.318 0.000 1.233 40 c CA 1.196 57.618 56.329 0.155 0.000 2.230 40 c CB 0.026 42.592 42.510 0.094 0.000 2.443 40 c HN 2.325 nan 8.230 nan 0.000 0.556 41 G N 0.449 109.394 108.800 0.241 0.000 2.582 41 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.222 41 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.222 41 G C -0.749 174.271 174.900 0.200 0.000 1.311 41 G CA -0.053 45.156 45.100 0.182 0.000 0.915 41 G HN 1.387 nan 8.290 nan 0.000 0.528 42 c N 2.885 121.514 118.600 0.047 0.000 3.362 42 c HA 0.637 5.206 4.570 -0.001 0.000 0.276 42 c C -1.548 172.475 174.090 -0.110 0.000 1.102 42 c CA -0.527 55.798 56.329 -0.006 0.000 1.361 42 c CB -0.552 41.981 42.510 0.038 0.000 1.822 42 c HN 0.888 nan 8.230 nan 0.000 0.538 43 P HA 0.257 nan 4.420 nan 0.000 0.274 43 P C -0.886 176.313 177.300 -0.168 0.000 1.237 43 P CA -0.102 62.854 63.100 -0.241 0.000 0.793 43 P CB 0.877 32.340 31.700 -0.395 0.000 0.977 44 K N 1.129 121.453 120.400 -0.126 0.000 2.298 44 K HA 0.334 4.654 4.320 -0.001 0.000 0.280 44 K C -0.328 176.201 176.600 -0.118 0.000 1.032 44 K CA -0.405 55.822 56.287 -0.100 0.000 0.958 44 K CB 0.158 32.610 32.500 -0.079 0.000 0.978 44 K HN 0.376 nan 8.250 nan 0.000 0.472 45 V N 0.425 120.271 119.914 -0.113 0.000 3.019 45 V HA 0.613 4.732 4.120 -0.001 0.000 0.317 45 V C -0.506 175.508 176.094 -0.135 0.000 1.094 45 V CA -1.258 60.963 62.300 -0.132 0.000 1.000 45 V CB 1.567 33.314 31.823 -0.128 0.000 1.060 45 V HN 0.689 nan 8.190 nan 0.000 0.443 46 K N 2.773 123.070 120.400 -0.172 0.000 2.350 46 K HA 0.452 4.772 4.320 -0.001 0.000 0.279 46 K C -2.549 173.955 176.600 -0.161 0.000 1.027 46 K CA -1.460 54.725 56.287 -0.170 0.000 0.969 46 K CB 0.313 32.679 32.500 -0.224 0.000 0.954 46 K HN 0.649 nan 8.250 nan 0.000 0.474 47 P HA 0.067 nan 4.420 nan 0.000 0.265 47 P C 0.122 177.351 177.300 -0.120 0.000 1.187 47 P CA 0.871 63.907 63.100 -0.107 0.000 0.766 47 P CB 0.676 32.327 31.700 -0.082 0.000 0.820 48 G N 0.437 109.173 108.800 -0.108 0.000 2.176 48 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.232 48 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.232 48 G C -0.000 174.832 174.900 -0.113 0.000 0.986 48 G CA -0.191 44.850 45.100 -0.097 0.000 0.643 48 G HN 0.530 nan 8.290 nan 0.000 0.522 49 V N 1.774 121.596 119.914 -0.153 0.000 2.617 49 V HA 0.469 4.588 4.120 -0.001 0.000 0.298 49 V C 0.246 176.194 176.094 -0.243 0.000 1.048 49 V CA -1.111 61.095 62.300 -0.157 0.000 0.964 49 V CB 1.679 33.392 31.823 -0.185 0.000 1.004 49 V HN 0.323 nan 8.190 nan 0.000 0.466 50 N N 3.010 121.446 118.700 -0.441 0.000 2.499 50 N HA 0.555 5.294 4.740 -0.001 0.000 0.281 50 N C -0.976 174.100 175.510 -0.724 0.000 1.098 50 N CA -0.347 52.206 53.050 -0.828 0.000 0.979 50 N CB 2.159 39.577 38.487 -1.782 0.000 1.121 50 N HN 0.459 nan 8.380 nan 0.000 0.466 51 L N 2.396 123.347 121.223 -0.454 0.000 2.455 51 L HA 0.489 4.828 4.340 -0.001 0.000 0.264 51 L C -1.576 175.328 176.870 0.057 0.000 0.968 51 L CA -0.574 54.203 54.840 -0.105 0.000 0.827 51 L CB 1.891 43.925 42.059 -0.040 0.000 1.317 51 L HN 0.356 nan 8.230 nan 0.000 0.407 52 N N 3.376 122.236 118.700 0.266 0.000 2.399 52 N HA 0.522 5.262 4.740 -0.001 0.000 0.284 52 N C -1.649 174.000 175.510 0.231 0.000 1.025 52 N CA -0.224 52.985 53.050 0.264 0.000 0.885 52 N CB 1.915 40.620 38.487 0.363 0.000 1.339 52 N HN 0.567 nan 8.380 nan 0.000 0.487 53 c N 2.254 120.951 118.600 0.163 0.000 2.301 53 c HA 0.673 5.243 4.570 -0.001 0.000 0.323 53 c C 0.753 174.912 174.090 0.115 0.000 1.265 53 c CA -0.980 55.441 56.329 0.154 0.000 1.503 53 c CB -0.985 41.594 42.510 0.116 0.000 2.195 53 c HN 0.837 nan 8.230 nan 0.000 0.477 54 c N 1.715 120.381 118.600 0.110 0.000 2.822 54 c HA 0.916 5.485 4.570 -0.001 0.000 0.341 54 c C 1.052 175.182 174.090 0.066 0.000 1.301 54 c CA -0.318 56.059 56.329 0.080 0.000 1.706 54 c CB 0.978 43.533 42.510 0.076 0.000 2.178 54 c HN 0.844 nan 8.230 nan 0.000 0.481 55 T N -2.479 112.105 114.554 0.050 0.000 3.200 55 T HA 0.376 4.725 4.350 -0.001 0.000 0.284 55 T C 0.236 174.954 174.700 0.030 0.000 1.009 55 T CA 0.445 62.569 62.100 0.040 0.000 0.907 55 T CB -0.772 68.117 68.868 0.034 0.000 1.120 55 T HN 1.193 nan 8.240 nan 0.000 0.534 56 T N -1.385 113.186 114.554 0.029 0.000 2.916 56 T HA 0.544 4.894 4.350 -0.001 0.000 0.292 56 T C -1.109 173.599 174.700 0.013 0.000 1.055 56 T CA -0.805 61.307 62.100 0.019 0.000 1.009 56 T CB 1.456 70.335 68.868 0.019 0.000 1.118 56 T HN -0.082 nan 8.240 nan 0.000 0.497 57 D N 1.496 121.897 120.400 0.001 0.000 2.586 57 D HA 0.080 4.719 4.640 -0.001 0.000 0.234 57 D C 0.888 177.179 176.300 -0.015 0.000 1.132 57 D CA 0.754 54.743 54.000 -0.018 0.000 0.860 57 D CB 0.131 40.916 40.800 -0.024 0.000 1.159 57 D HN 0.683 nan 8.370 nan 0.000 0.490 58 R N 0.835 121.306 120.500 -0.047 0.000 3.741 58 R HA -0.240 4.099 4.340 -0.001 0.000 0.292 58 R C 1.309 177.680 176.300 0.118 0.000 1.176 58 R CA 0.822 56.910 56.100 -0.021 0.000 0.794 58 R CB -2.689 27.579 30.300 -0.053 0.000 1.213 58 R HN 0.680 nan 8.270 nan 0.000 0.494 59 c N -0.461 118.183 118.600 0.073 0.000 2.500 59 c HA 0.068 4.638 4.570 -0.001 0.000 0.273 59 c C 1.529 175.662 174.090 0.072 0.000 1.428 59 c CA 0.247 56.616 56.329 0.067 0.000 1.766 59 c CB -0.566 41.974 42.510 0.050 0.000 1.817 59 c HN 0.587 nan 8.230 nan 0.000 0.543 60 N N 1.265 120.024 118.700 0.098 0.000 2.376 60 N HA 0.078 4.817 4.740 -0.001 0.000 0.249 60 N C -0.360 175.147 175.510 -0.006 0.000 1.140 60 N CA -0.100 52.983 53.050 0.055 0.000 0.870 60 N CB -0.791 37.718 38.487 0.036 0.000 1.124 60 N HN 0.568 nan 8.380 nan 0.000 0.505 61 N N 0.000 118.663 118.700 -0.062 0.000 1.763 61 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 61 N CA 0.000 52.834 53.050 -0.359 0.000 0.885 61 N CB 0.000 38.181 38.487 -0.511 0.000 1.341 61 N HN 0.000 nan 8.380 nan 0.000 0.667