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 1dtx_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRRKLcILHR NPGRcYDKIP AFYYNQKKKQ cERFDWSGcG GNSNRFKTIE DATA SEQUENCE EcRRTcIG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.205 177.300 -0.158 0.000 1.155 2 P CA 0.000 62.952 63.100 -0.247 0.000 0.800 2 P CB 0.000 31.446 31.700 -0.424 0.000 0.726 3 R N -0.329 120.061 120.500 -0.184 0.000 2.115 3 R HA 0.081 4.420 4.340 -0.002 0.000 0.230 3 R C 0.636 176.889 176.300 -0.078 0.000 1.111 3 R CA 0.863 56.893 56.100 -0.115 0.000 0.976 3 R CB 0.003 30.233 30.300 -0.117 0.000 0.870 3 R HN 0.260 nan 8.270 nan 0.000 0.445 4 R N 0.016 120.468 120.500 -0.080 0.000 2.892 4 R HA 0.261 4.600 4.340 -0.002 0.000 0.265 4 R C 0.512 176.808 176.300 -0.007 0.000 1.025 4 R CA -0.617 55.467 56.100 -0.026 0.000 0.982 4 R CB 0.898 31.201 30.300 0.005 0.000 1.185 4 R HN -0.073 nan 8.270 nan 0.000 0.484 5 K N 0.917 121.325 120.400 0.013 0.000 2.217 5 K HA -0.070 4.249 4.320 -0.002 0.000 0.202 5 K C 1.736 178.365 176.600 0.049 0.000 1.051 5 K CA 1.017 57.320 56.287 0.028 0.000 0.952 5 K CB -0.124 32.390 32.500 0.023 0.000 0.736 5 K HN 0.253 nan 8.250 nan 0.000 0.453 6 L N -0.858 120.399 121.223 0.056 0.000 2.265 6 L HA -0.088 4.251 4.340 -0.002 0.000 0.215 6 L C 1.983 178.928 176.870 0.125 0.000 1.117 6 L CA 1.378 56.262 54.840 0.074 0.000 0.782 6 L CB -1.340 40.756 42.059 0.060 0.000 0.914 6 L HN -0.022 nan 8.230 nan 0.000 0.441 7 c N 0.858 119.539 118.600 0.135 0.000 2.432 7 c HA 0.026 4.594 4.570 -0.002 0.000 0.282 7 c C 2.673 176.936 174.090 0.289 0.000 1.388 7 c CA 0.736 57.186 56.329 0.201 0.000 1.777 7 c CB -1.183 41.296 42.510 -0.053 0.000 1.882 7 c HN 0.817 nan 8.230 nan 0.000 0.520 8 I N -1.285 119.394 120.570 0.182 0.000 3.251 8 I HA 0.145 4.314 4.170 -0.002 0.000 0.277 8 I C 0.514 176.710 176.117 0.133 0.000 1.268 8 I CA 0.404 61.804 61.300 0.165 0.000 1.449 8 I CB -0.362 37.707 38.000 0.114 0.000 1.083 8 I HN 0.075 nan 8.210 nan 0.000 0.464 9 L N 2.463 123.757 121.223 0.119 0.000 2.485 9 L HA 0.069 4.408 4.340 -0.002 0.000 0.275 9 L C 0.883 177.799 176.870 0.076 0.000 1.207 9 L CA 0.105 54.999 54.840 0.090 0.000 0.855 9 L CB -0.187 41.909 42.059 0.062 0.000 1.114 9 L HN 0.271 nan 8.230 nan 0.000 0.485 10 H N 4.720 123.787 119.070 -0.004 0.000 2.848 10 H HA 0.051 4.604 4.556 -0.006 0.000 0.341 10 H C 0.132 175.361 175.328 -0.166 0.000 1.060 10 H CA -0.213 55.801 56.048 -0.055 0.000 1.444 10 H CB 0.633 30.363 29.762 -0.053 0.000 1.446 10 H HN 0.497 nan 8.280 nan 0.000 0.583 11 R N 3.380 123.476 120.500 -0.674 0.000 2.585 11 R HA -0.101 4.237 4.340 -0.002 0.000 0.275 11 R C -0.665 175.435 176.300 -0.334 0.000 1.018 11 R CA 0.313 55.894 56.100 -0.865 0.000 1.072 11 R CB 0.022 29.464 30.300 -1.430 0.000 0.953 11 R HN 0.667 nan 8.270 nan 0.000 0.419 12 N N 4.892 123.455 118.700 -0.228 0.000 2.519 12 N HA 0.254 4.993 4.740 -0.002 0.000 0.291 12 N C -2.357 173.340 175.510 0.311 0.000 1.107 12 N CA -1.723 51.363 53.050 0.060 0.000 0.904 12 N CB 1.950 40.483 38.487 0.077 0.000 1.500 12 N HN 0.223 nan 8.380 nan 0.000 0.510 13 P HA 0.191 nan 4.420 nan 0.000 0.225 13 P C 0.496 177.900 177.300 0.173 0.000 1.156 13 P CA 1.011 64.322 63.100 0.352 0.000 0.787 13 P CB 0.025 31.834 31.700 0.182 0.000 0.802 14 G N 1.101 109.972 108.800 0.119 0.000 2.660 14 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.247 14 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.247 14 G C 0.091 174.932 174.900 -0.098 0.000 1.328 14 G CA -0.097 45.012 45.100 0.014 0.000 0.884 14 G HN 0.457 nan 8.290 nan 0.000 0.531 15 R N -1.286 119.112 120.500 -0.170 0.000 2.565 15 R HA 0.528 4.867 4.340 -0.002 0.000 0.347 15 R C 0.793 176.846 176.300 -0.411 0.000 1.010 15 R CA 0.221 56.184 56.100 -0.228 0.000 1.126 15 R CB -0.463 29.742 30.300 -0.158 0.000 1.331 15 R HN 0.530 nan 8.270 nan 0.000 0.552 16 c N 0.194 118.526 118.600 -0.445 0.000 2.517 16 c HA 0.319 4.888 4.570 -0.002 0.000 0.357 16 c C 0.692 174.445 174.090 -0.561 0.000 1.485 16 c CA -0.385 55.608 56.329 -0.560 0.000 2.148 16 c CB 0.301 42.557 42.510 -0.423 0.000 2.019 16 c HN 0.475 nan 8.230 nan 0.000 0.576 17 Y N -0.598 119.609 120.300 -0.155 0.000 2.507 17 Y HA 0.224 4.774 4.550 0.002 0.000 0.254 17 Y C 0.945 176.765 175.900 -0.133 0.000 1.171 17 Y CA -0.199 57.827 58.100 -0.123 0.000 1.238 17 Y CB -0.611 37.797 38.460 -0.088 0.000 1.148 17 Y HN 0.574 nan 8.280 nan 0.000 0.525 18 D N 1.405 121.761 120.400 -0.074 0.000 2.414 18 D HA 0.432 5.071 4.640 -0.002 0.000 0.251 18 D C 0.009 176.241 176.300 -0.113 0.000 1.252 18 D CA 0.186 54.126 54.000 -0.100 0.000 0.999 18 D CB 0.864 41.567 40.800 -0.162 0.000 1.093 18 D HN 0.075 nan 8.370 nan 0.000 0.515 19 K N 1.339 121.683 120.400 -0.092 0.000 2.803 19 K HA 0.380 4.699 4.320 -0.002 0.000 0.229 19 K C -0.473 176.081 176.600 -0.077 0.000 1.084 19 K CA -0.420 55.814 56.287 -0.088 0.000 1.063 19 K CB -0.442 32.026 32.500 -0.055 0.000 1.254 19 K HN 0.424 nan 8.250 nan 0.000 0.551 20 I N 3.175 123.698 120.570 -0.079 0.000 2.304 20 I HA 0.299 4.467 4.170 -0.002 0.000 0.291 20 I C -2.398 173.663 176.117 -0.094 0.000 1.018 20 I CA -2.419 58.868 61.300 -0.023 0.000 1.260 20 I CB 1.795 39.859 38.000 0.106 0.000 1.390 20 I HN 0.296 nan 8.210 nan 0.000 0.475 21 P HA 0.289 nan 4.420 nan 0.000 0.271 21 P C -0.647 176.512 177.300 -0.235 0.000 1.226 21 P CA 0.031 63.021 63.100 -0.184 0.000 0.765 21 P CB 1.122 32.754 31.700 -0.113 0.000 0.835 22 A N 2.857 125.423 122.820 -0.422 0.000 2.567 22 A HA 0.840 5.159 4.320 -0.002 0.000 0.289 22 A C -1.634 175.670 177.584 -0.466 0.000 1.177 22 A CA -0.491 51.350 52.037 -0.326 0.000 0.694 22 A CB 0.957 19.790 19.000 -0.279 0.000 1.292 22 A HN 0.306 nan 8.150 nan 0.000 0.425 23 F N -0.409 119.793 119.950 0.421 0.000 2.561 23 F HA 0.719 5.243 4.527 -0.006 0.000 0.321 23 F C -0.216 176.008 175.800 0.708 0.000 1.065 23 F CA -0.290 58.020 58.000 0.517 0.000 0.934 23 F CB 1.984 41.164 39.000 0.300 0.000 1.215 23 F HN 0.710 nan 8.300 nan 0.000 0.471 24 Y N -0.547 120.049 120.300 0.494 0.000 2.615 24 Y HA 0.586 5.133 4.550 -0.006 0.000 0.341 24 Y C -1.892 174.180 175.900 0.286 0.000 1.089 24 Y CA -2.055 56.232 58.100 0.312 0.000 1.049 24 Y CB 1.029 39.334 38.460 -0.258 0.000 1.296 24 Y HN 0.605 nan 8.280 nan 0.000 0.470 25 Y N 3.179 123.499 120.300 0.033 0.000 2.365 25 Y HA 0.316 4.863 4.550 -0.004 0.000 0.340 25 Y C -0.235 175.541 175.900 -0.206 0.000 1.016 25 Y CA -0.319 57.697 58.100 -0.140 0.000 1.196 25 Y CB 0.611 39.074 38.460 0.004 0.000 1.167 25 Y HN 0.781 nan 8.280 nan 0.000 0.509 26 N N 5.420 123.542 118.700 -0.964 0.000 2.521 26 N HA 0.018 4.757 4.740 -0.002 0.000 0.236 26 N C 0.716 175.747 175.510 -0.799 0.000 1.067 26 N CA -0.022 52.643 53.050 -0.642 0.000 0.939 26 N CB 1.094 39.285 38.487 -0.492 0.000 1.201 26 N HN 0.887 nan 8.380 nan 0.000 0.511 27 Q N 2.600 122.127 119.800 -0.456 0.000 2.061 27 Q HA -0.193 4.145 4.340 -0.002 0.000 0.204 27 Q C 1.758 177.681 176.000 -0.128 0.000 0.984 27 Q CA 1.997 57.699 55.803 -0.169 0.000 0.846 27 Q CB -0.197 28.583 28.738 0.070 0.000 0.902 27 Q HN 0.434 nan 8.270 nan 0.000 0.421 28 K N 0.085 120.424 120.400 -0.102 0.000 2.097 28 K HA -0.115 4.204 4.320 -0.002 0.000 0.206 28 K C 1.744 178.298 176.600 -0.076 0.000 1.049 28 K CA 1.803 58.056 56.287 -0.056 0.000 0.933 28 K CB -0.267 32.217 32.500 -0.027 0.000 0.717 28 K HN 0.528 nan 8.250 nan 0.000 0.442 29 K N -0.371 119.948 120.400 -0.136 0.000 2.352 29 K HA 0.204 4.523 4.320 -0.002 0.000 0.194 29 K C -0.090 176.428 176.600 -0.135 0.000 1.038 29 K CA 0.178 56.393 56.287 -0.120 0.000 1.023 29 K CB 0.411 32.831 32.500 -0.133 0.000 0.840 29 K HN 0.182 nan 8.250 nan 0.000 0.519 30 K N 1.678 121.949 120.400 -0.214 0.000 3.125 30 K HA -0.204 4.115 4.320 -0.002 0.000 0.268 30 K C -0.726 175.810 176.600 -0.107 0.000 1.078 30 K CA 0.839 57.051 56.287 -0.126 0.000 0.775 30 K CB -1.918 30.595 32.500 0.022 0.000 1.253 30 K HN 0.531 nan 8.250 nan 0.000 0.486 31 Q N -1.767 117.833 119.800 -0.332 0.000 2.482 31 Q HA 0.496 4.835 4.340 -0.002 0.000 0.286 31 Q C -0.825 175.009 176.000 -0.277 0.000 1.007 31 Q CA -1.080 54.622 55.803 -0.167 0.000 0.801 31 Q CB 1.574 30.238 28.738 -0.123 0.000 1.455 31 Q HN 0.160 nan 8.270 nan 0.000 0.398 32 c N 1.426 119.971 118.600 -0.092 0.000 2.527 32 c HA 0.515 5.083 4.570 -0.002 0.000 0.396 32 c C -0.081 173.976 174.090 -0.056 0.000 1.289 32 c CA 0.059 56.340 56.329 -0.080 0.000 2.047 32 c CB -0.472 42.030 42.510 -0.013 0.000 2.568 32 c HN 0.709 nan 8.230 nan 0.000 0.573 33 E N 0.805 120.930 120.200 -0.125 0.000 2.392 33 E HA 0.428 4.777 4.350 -0.002 0.000 0.269 33 E C -0.713 176.045 176.600 0.263 0.000 0.924 33 E CA -0.816 55.599 56.400 0.024 0.000 0.784 33 E CB 1.560 31.168 29.700 -0.154 0.000 1.292 33 E HN 0.420 nan 8.360 nan 0.000 0.447 34 R N 0.594 121.237 120.500 0.238 0.000 2.531 34 R HA 0.605 4.944 4.340 -0.002 0.000 0.273 34 R C -0.521 175.990 176.300 0.353 0.000 1.070 34 R CA -0.221 55.900 56.100 0.036 0.000 1.112 34 R CB -0.106 30.205 30.300 0.018 0.000 1.049 34 R HN 0.545 nan 8.270 nan 0.000 0.508 35 F N -1.827 118.101 119.950 -0.036 0.000 2.741 35 F HA 0.510 5.032 4.527 -0.008 0.000 0.311 35 F C -1.574 174.212 175.800 -0.024 0.000 1.149 35 F CA -1.316 56.693 58.000 0.015 0.000 0.930 35 F CB 1.690 40.708 39.000 0.031 0.000 1.312 35 F HN 0.381 nan 8.300 nan 0.000 0.450 36 D N 2.075 122.292 120.400 -0.305 0.000 2.329 36 D HA 0.098 4.737 4.640 -0.002 0.000 0.232 36 D C -1.573 174.491 176.300 -0.393 0.000 1.088 36 D CA 0.247 54.053 54.000 -0.324 0.000 0.835 36 D CB 1.553 42.278 40.800 -0.126 0.000 1.078 36 D HN 0.642 nan 8.370 nan 0.000 0.495 37 W N 2.565 123.466 121.300 -0.666 0.000 2.316 37 W HA 0.135 4.800 4.660 0.008 0.000 0.311 37 W C 1.466 177.862 176.519 -0.206 0.000 1.217 37 W CA -0.709 56.370 57.345 -0.443 0.000 1.199 37 W CB 1.048 30.260 29.460 -0.414 0.000 1.202 37 W HN 0.289 nan 8.180 nan 0.000 0.528 38 S N 3.379 118.651 115.700 -0.714 0.000 2.522 38 S HA 0.153 4.622 4.470 -0.002 0.000 0.227 38 S C 1.495 175.555 174.600 -0.899 0.000 0.986 38 S CA 0.792 58.607 58.200 -0.642 0.000 0.929 38 S CB -0.246 62.683 63.200 -0.451 0.000 0.769 38 S HN 1.606 nan 8.310 nan 0.000 0.529 39 G N -0.028 107.723 108.800 -1.749 0.000 2.195 39 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.224 39 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.224 39 G C 0.250 174.466 174.900 -1.140 0.000 0.990 39 G CA 0.029 44.312 45.100 -1.362 0.000 0.639 39 G HN 1.760 nan 8.290 nan 0.000 0.514 40 c N -2.264 115.756 118.600 -0.966 0.000 3.312 40 c HA 0.991 5.560 4.570 -0.002 0.000 0.332 40 c C 1.179 175.237 174.090 -0.054 0.000 1.340 40 c CA 0.447 56.635 56.329 -0.234 0.000 1.265 40 c CB 1.493 43.908 42.510 -0.159 0.000 1.563 40 c HN 2.662 nan 8.230 nan 0.000 0.471 41 G N 0.510 109.398 108.800 0.147 0.000 2.642 41 G HA2 0.547 4.506 3.960 -0.002 0.000 0.231 41 G HA3 0.547 4.506 3.960 -0.002 0.000 0.231 41 G C 0.875 175.999 174.900 0.373 0.000 1.338 41 G CA 1.019 46.215 45.100 0.161 0.000 0.883 41 G HN 3.477 nan 8.290 nan 0.000 0.570 42 G N -1.175 107.790 108.800 0.274 0.000 2.627 42 G HA2 0.454 4.413 3.960 -0.002 0.000 0.214 42 G HA3 0.454 4.413 3.960 -0.002 0.000 0.214 42 G C -0.366 174.615 174.900 0.136 0.000 1.331 42 G CA 0.691 45.971 45.100 0.300 0.000 0.891 42 G HN 3.012 nan 8.290 nan 0.000 0.539 43 N N -2.783 115.954 118.700 0.062 0.000 3.157 43 N HA 0.652 5.391 4.740 -0.002 0.000 0.291 43 N C 0.738 176.206 175.510 -0.070 0.000 1.515 43 N CA 0.346 53.398 53.050 0.003 0.000 0.807 43 N CB 0.857 39.352 38.487 0.013 0.000 1.672 43 N HN 1.262 nan 8.380 nan 0.000 0.592 44 S N -1.985 113.666 115.700 -0.081 0.000 2.603 44 S HA 0.047 4.516 4.470 -0.002 0.000 0.220 44 S C 0.417 174.895 174.600 -0.204 0.000 0.967 44 S CA -0.126 57.983 58.200 -0.152 0.000 0.920 44 S CB -0.817 62.321 63.200 -0.104 0.000 0.773 44 S HN 0.608 nan 8.310 nan 0.000 0.529 45 N N 2.806 121.439 118.700 -0.112 0.000 3.050 45 N HA 0.180 4.919 4.740 -0.002 0.000 0.289 45 N C -0.523 174.913 175.510 -0.124 0.000 1.209 45 N CA 0.033 53.063 53.050 -0.033 0.000 1.154 45 N CB -0.508 38.040 38.487 0.101 0.000 1.444 45 N HN 0.460 nan 8.380 nan 0.000 0.529 46 R N 2.006 122.199 120.500 -0.513 0.000 2.536 46 R HA 0.324 4.662 4.340 -0.002 0.000 0.269 46 R C -1.695 174.165 176.300 -0.733 0.000 1.113 46 R CA -0.462 55.493 56.100 -0.241 0.000 0.948 46 R CB 0.663 30.800 30.300 -0.271 0.000 1.237 46 R HN 0.066 nan 8.270 nan 0.000 0.441 47 F N 1.882 121.967 119.950 0.225 0.000 2.588 47 F HA 0.411 4.941 4.527 0.005 0.000 0.314 47 F C 1.099 177.025 175.800 0.208 0.000 1.069 47 F CA -0.849 57.254 58.000 0.171 0.000 0.931 47 F CB 2.186 41.310 39.000 0.207 0.000 1.260 47 F HN 0.465 nan 8.300 nan 0.000 0.465 48 K N -0.300 120.271 120.400 0.285 0.000 2.167 48 K HA 0.034 4.352 4.320 -0.002 0.000 0.203 48 K C 0.457 177.284 176.600 0.377 0.000 1.052 48 K CA 1.118 57.550 56.287 0.241 0.000 0.956 48 K CB 0.156 32.739 32.500 0.139 0.000 0.735 48 K HN 0.742 nan 8.250 nan 0.000 0.451 49 T N -2.943 111.821 114.554 0.350 0.000 2.906 49 T HA 0.257 4.606 4.350 -0.002 0.000 0.295 49 T C 0.725 175.324 174.700 -0.169 0.000 1.061 49 T CA -0.906 61.288 62.100 0.157 0.000 1.000 49 T CB 1.534 70.432 68.868 0.050 0.000 1.103 49 T HN -0.045 nan 8.240 nan 0.000 0.486 50 I N 1.063 121.167 120.570 -0.777 0.000 2.361 50 I HA -0.012 4.157 4.170 -0.002 0.000 0.251 50 I C 2.036 177.918 176.117 -0.391 0.000 1.133 50 I CA 1.652 62.420 61.300 -0.887 0.000 1.413 50 I CB -0.311 37.138 38.000 -0.918 0.000 1.073 50 I HN 0.828 nan 8.210 nan 0.000 0.424 51 E N 0.422 120.468 120.200 -0.256 0.000 2.051 51 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 51 E C 2.162 178.663 176.600 -0.165 0.000 0.991 51 E CA 1.215 57.513 56.400 -0.171 0.000 0.799 51 E CB -0.301 29.335 29.700 -0.105 0.000 0.748 51 E HN 0.388 nan 8.360 nan 0.000 0.449 52 E N 0.179 120.304 120.200 -0.124 0.000 2.058 52 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 52 E C 2.191 178.545 176.600 -0.411 0.000 0.997 52 E CA 0.960 57.295 56.400 -0.107 0.000 0.801 52 E CB -0.649 29.117 29.700 0.110 0.000 0.746 52 E HN 0.336 nan 8.360 nan 0.000 0.450 53 c N 0.941 119.222 118.600 -0.531 0.000 2.413 53 c HA -0.117 4.452 4.570 -0.002 0.000 0.277 53 c C 2.751 176.471 174.090 -0.617 0.000 1.228 53 c CA 1.030 56.757 56.329 -1.004 0.000 1.731 53 c CB -0.808 41.459 42.510 -0.405 0.000 2.042 53 c HN 0.384 nan 8.230 nan 0.000 0.468 54 R N -0.001 120.288 120.500 -0.353 0.000 2.080 54 R HA -0.119 4.219 4.340 -0.002 0.000 0.236 54 R C 2.653 178.811 176.300 -0.237 0.000 1.137 54 R CA 1.791 57.746 56.100 -0.243 0.000 0.943 54 R CB -0.511 29.682 30.300 -0.178 0.000 0.846 54 R HN 0.589 nan 8.270 nan 0.000 0.431 55 R N -0.121 120.249 120.500 -0.216 0.000 2.083 55 R HA -0.118 4.220 4.340 -0.002 0.000 0.237 55 R C 2.357 178.546 176.300 -0.185 0.000 1.137 55 R CA 2.112 58.111 56.100 -0.169 0.000 0.951 55 R CB -0.484 29.739 30.300 -0.127 0.000 0.851 55 R HN 0.322 nan 8.270 nan 0.000 0.434 56 T N -0.371 114.032 114.554 -0.251 0.000 2.737 56 T HA -0.140 4.209 4.350 -0.002 0.000 0.265 56 T C 2.000 176.555 174.700 -0.241 0.000 1.038 56 T CA 1.343 63.314 62.100 -0.216 0.000 1.144 56 T CB -0.159 68.603 68.868 -0.177 0.000 0.866 56 T HN 0.363 nan 8.240 nan 0.000 0.434 57 c N -0.641 117.739 118.600 -0.366 0.000 2.820 57 c HA 0.487 5.056 4.570 -0.002 0.000 0.323 57 c C 2.439 176.237 174.090 -0.487 0.000 1.279 57 c CA -0.509 55.531 56.329 -0.481 0.000 1.790 57 c CB -0.597 41.462 42.510 -0.752 0.000 2.328 57 c HN 0.494 nan 8.230 nan 0.000 0.579 58 I N 0.028 120.396 120.570 -0.335 0.000 3.136 58 I HA 0.394 4.563 4.170 -0.002 0.000 0.262 58 I C 1.367 177.395 176.117 -0.148 0.000 1.132 58 I CA 1.364 62.534 61.300 -0.216 0.000 1.450 58 I CB -0.231 37.692 38.000 -0.129 0.000 1.315 58 I HN 0.432 nan 8.210 nan 0.000 0.460 59 G N 0.000 108.715 108.800 -0.141 0.000 5.446 59 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 59 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 59 G CA 0.000 45.036 45.100 -0.106 0.000 0.502 59 G HN 0.000 nan 8.290 nan 0.000 0.925