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 3ej3_1_F DATA FIRST_RESID 1 DATA SEQUENCE PFIECHIATG LSVARKQQLI RDVIDVTNKS IGSDPKIINV LLVEHAEANM DATA SEQUENCE SISGRIHG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.404 177.300 0.174 0.000 1.155 1 P CA 0.000 63.157 63.100 0.096 0.000 0.800 1 P CB 0.000 31.734 31.700 0.056 0.000 0.726 2 F N 2.736 122.685 119.950 -0.002 0.000 2.445 2 F HA 0.585 5.112 4.527 -0.000 0.000 0.348 2 F C -1.314 174.482 175.800 -0.006 0.000 1.125 2 F CA -1.456 56.541 58.000 -0.005 0.000 0.983 2 F CB 0.826 39.824 39.000 -0.002 0.000 1.198 2 F HN 0.097 nan 8.300 nan 0.000 0.436 3 I N 4.936 125.352 120.570 -0.256 0.000 2.336 3 I HA 0.330 4.500 4.170 0.001 0.000 0.292 3 I C -0.235 175.523 176.117 -0.599 0.000 0.991 3 I CA -0.526 60.559 61.300 -0.359 0.000 1.227 3 I CB 1.311 39.226 38.000 -0.142 0.000 1.366 3 I HN 0.630 nan 8.210 nan 0.000 0.466 4 E N 5.297 125.127 120.200 -0.617 0.000 2.176 4 E HA 0.476 4.827 4.350 0.001 0.000 0.267 4 E C -1.602 174.772 176.600 -0.376 0.000 0.893 4 E CA -0.434 55.642 56.400 -0.540 0.000 0.761 4 E CB 1.533 30.889 29.700 -0.573 0.000 1.133 4 E HN 0.652 nan 8.360 nan 0.000 0.409 5 C N 4.848 123.943 119.300 -0.341 0.000 2.301 5 C HA 0.417 4.877 4.460 0.001 0.000 0.323 5 C C -0.647 174.187 174.990 -0.260 0.000 1.265 5 C CA -0.858 58.026 59.018 -0.223 0.000 1.503 5 C CB 0.029 27.698 27.740 -0.118 0.000 2.195 5 C HN 0.689 nan 8.230 nan 0.000 0.477 6 H N 4.306 123.403 119.070 0.045 0.000 2.597 6 H HA 0.597 5.153 4.556 -0.000 0.000 0.303 6 H C -0.051 175.358 175.328 0.136 0.000 1.057 6 H CA 0.212 56.355 56.048 0.159 0.000 1.261 6 H CB 1.081 30.929 29.762 0.143 0.000 1.397 6 H HN 0.759 nan 8.280 nan 0.000 0.461 7 I N -0.699 120.005 120.570 0.224 0.000 3.145 7 I HA 0.763 4.934 4.170 0.001 0.000 0.313 7 I C -0.115 176.077 176.117 0.125 0.000 1.122 7 I CA -1.502 59.875 61.300 0.129 0.000 0.987 7 I CB 1.877 39.905 38.000 0.047 0.000 1.236 7 I HN 0.389 nan 8.210 nan 0.000 0.453 8 A N 1.891 124.756 122.820 0.076 0.000 2.425 8 A HA 0.488 4.808 4.320 0.001 0.000 0.242 8 A C 0.671 178.266 177.584 0.017 0.000 1.077 8 A CA 0.307 52.373 52.037 0.048 0.000 0.781 8 A CB -0.163 18.852 19.000 0.025 0.000 1.020 8 A HN 0.918 nan 8.150 nan 0.000 0.494 9 T N -0.979 113.577 114.554 0.002 0.000 2.734 9 T HA 0.472 4.823 4.350 0.001 0.000 0.314 9 T C 1.183 175.880 174.700 -0.005 0.000 1.057 9 T CA 0.472 62.565 62.100 -0.013 0.000 1.047 9 T CB 1.058 69.916 68.868 -0.016 0.000 0.991 9 T HN 2.359 nan 8.240 nan 0.000 0.540 10 G N 0.186 108.981 108.800 -0.008 0.000 2.380 10 G HA2 -0.121 3.840 3.960 0.001 0.000 0.197 10 G HA3 -0.121 3.840 3.960 0.001 0.000 0.197 10 G C 0.050 174.948 174.900 -0.003 0.000 1.001 10 G CA -0.295 44.803 45.100 -0.003 0.000 0.668 10 G HN 0.838 nan 8.290 nan 0.000 0.483 11 L N 2.915 124.134 121.223 -0.006 0.000 2.456 11 L HA 0.437 4.777 4.340 0.001 0.000 0.272 11 L C 1.577 178.443 176.870 -0.007 0.000 1.189 11 L CA 0.342 55.179 54.840 -0.006 0.000 0.846 11 L CB 0.996 43.051 42.059 -0.007 0.000 1.111 11 L HN 0.532 nan 8.230 nan 0.000 0.475 12 S N 1.820 117.517 115.700 -0.005 0.000 2.600 12 S HA 0.132 4.603 4.470 0.001 0.000 0.265 12 S C 1.210 175.806 174.600 -0.007 0.000 1.325 12 S CA -0.929 57.268 58.200 -0.005 0.000 1.002 12 S CB 1.474 64.672 63.200 -0.003 0.000 0.921 12 S HN 0.347 nan 8.310 nan 0.000 0.554 13 V N 2.025 121.935 119.914 -0.007 0.000 2.282 13 V HA -0.236 3.884 4.120 0.001 0.000 0.249 13 V C 2.994 179.085 176.094 -0.006 0.000 1.057 13 V CA 2.519 64.815 62.300 -0.007 0.000 1.032 13 V CB -1.845 29.974 31.823 -0.006 0.000 0.645 13 V HN 1.031 nan 8.190 nan 0.000 0.447 14 A N -0.360 122.458 122.820 -0.004 0.000 1.902 14 A HA -0.207 4.114 4.320 0.001 0.000 0.217 14 A C 2.345 179.927 177.584 -0.004 0.000 1.181 14 A CA 1.563 53.598 52.037 -0.004 0.000 0.623 14 A CB -0.463 18.536 19.000 -0.003 0.000 0.818 14 A HN 0.417 nan 8.150 nan 0.000 0.443 15 R N -0.004 120.494 120.500 -0.004 0.000 2.115 15 R HA -0.052 4.289 4.340 0.001 0.000 0.230 15 R C 1.969 178.265 176.300 -0.006 0.000 1.111 15 R CA 1.376 57.473 56.100 -0.004 0.000 0.976 15 R CB -0.451 29.847 30.300 -0.003 0.000 0.870 15 R HN 0.595 nan 8.270 nan 0.000 0.445 16 K N 0.720 121.115 120.400 -0.008 0.000 2.057 16 K HA -0.131 4.189 4.320 0.001 0.000 0.206 16 K C 2.211 178.806 176.600 -0.009 0.000 1.050 16 K CA 1.192 57.473 56.287 -0.011 0.000 0.935 16 K CB -0.033 32.459 32.500 -0.014 0.000 0.715 16 K HN 0.261 nan 8.250 nan 0.000 0.439 17 Q N 0.741 120.537 119.800 -0.006 0.000 2.084 17 Q HA -0.244 4.097 4.340 0.001 0.000 0.202 17 Q C 2.289 178.287 176.000 -0.004 0.000 0.978 17 Q CA 1.581 57.381 55.803 -0.004 0.000 0.844 17 Q CB -0.088 28.648 28.738 -0.003 0.000 0.898 17 Q HN 0.344 nan 8.270 nan 0.000 0.426 18 Q N 0.530 120.328 119.800 -0.004 0.000 2.061 18 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 18 Q C 2.088 178.086 176.000 -0.004 0.000 0.984 18 Q CA 1.364 57.166 55.803 -0.003 0.000 0.846 18 Q CB -0.145 28.591 28.738 -0.003 0.000 0.902 18 Q HN 0.321 nan 8.270 nan 0.000 0.421 19 L N 0.625 121.844 121.223 -0.006 0.000 2.046 19 L HA -0.151 4.189 4.340 0.001 0.000 0.208 19 L C 2.054 178.918 176.870 -0.010 0.000 1.077 19 L CA 1.663 56.498 54.840 -0.009 0.000 0.747 19 L CB -0.540 41.512 42.059 -0.012 0.000 0.896 19 L HN 0.386 nan 8.230 nan 0.000 0.432 20 I N -0.784 119.781 120.570 -0.008 0.000 2.179 20 I HA -0.317 3.853 4.170 0.001 0.000 0.242 20 I C 2.658 178.774 176.117 -0.001 0.000 1.088 20 I CA 1.281 62.578 61.300 -0.005 0.000 1.357 20 I CB -0.342 37.657 38.000 -0.001 0.000 1.051 20 I HN 0.255 nan 8.210 nan 0.000 0.409 21 R N 0.573 121.072 120.500 -0.001 0.000 2.091 21 R HA -0.189 4.152 4.340 0.001 0.000 0.238 21 R C 1.906 178.205 176.300 -0.000 0.000 1.136 21 R CA 1.760 57.860 56.100 0.001 0.000 0.959 21 R CB -0.451 29.849 30.300 0.000 0.000 0.856 21 R HN 0.384 nan 8.270 nan 0.000 0.437 22 D N 0.089 120.488 120.400 -0.002 0.000 2.117 22 D HA -0.105 4.535 4.640 0.001 0.000 0.198 22 D C 2.008 178.305 176.300 -0.004 0.000 0.982 22 D CA 0.899 54.897 54.000 -0.003 0.000 0.828 22 D CB -0.246 40.551 40.800 -0.004 0.000 0.967 22 D HN -0.019 nan 8.370 nan 0.000 0.464 23 V N 1.232 121.142 119.914 -0.007 0.000 2.287 23 V HA -0.242 3.879 4.120 0.001 0.000 0.248 23 V C 2.517 178.608 176.094 -0.003 0.000 1.053 23 V CA 1.211 63.505 62.300 -0.010 0.000 1.027 23 V CB -0.398 31.414 31.823 -0.018 0.000 0.646 23 V HN 0.191 nan 8.190 nan 0.000 0.447 24 I N 0.250 120.821 120.570 0.002 0.000 2.127 24 I HA -0.287 3.883 4.170 0.001 0.000 0.241 24 I C 2.376 178.496 176.117 0.005 0.000 1.075 24 I CA 2.265 63.569 61.300 0.007 0.000 1.334 24 I CB -0.479 37.527 38.000 0.009 0.000 1.040 24 I HN 0.393 nan 8.210 nan 0.000 0.405 25 D N 0.525 120.927 120.400 0.003 0.000 2.092 25 D HA -0.174 4.467 4.640 0.001 0.000 0.193 25 D C 2.189 178.490 176.300 0.001 0.000 0.994 25 D CA 1.325 55.327 54.000 0.002 0.000 0.828 25 D CB 0.028 40.829 40.800 0.001 0.000 0.963 25 D HN 0.041 nan 8.370 nan 0.000 0.450 26 V N 0.008 119.922 119.914 -0.001 0.000 2.332 26 V HA -0.269 3.851 4.120 0.001 0.000 0.248 26 V C 2.473 178.567 176.094 -0.001 0.000 1.055 26 V CA 2.193 64.492 62.300 -0.002 0.000 1.038 26 V CB -0.744 31.076 31.823 -0.004 0.000 0.651 26 V HN 0.367 nan 8.190 nan 0.000 0.450 27 T N -0.076 114.478 114.554 0.000 0.000 2.708 27 T HA -0.216 4.134 4.350 0.001 0.000 0.266 27 T C 1.903 176.606 174.700 0.005 0.000 1.037 27 T CA 1.717 63.819 62.100 0.003 0.000 1.146 27 T CB -0.524 68.347 68.868 0.005 0.000 0.865 27 T HN 0.599 nan 8.240 nan 0.000 0.435 28 N N 0.936 119.640 118.700 0.006 0.000 2.104 28 N HA -0.175 4.565 4.740 0.001 0.000 0.190 28 N C 1.485 176.998 175.510 0.004 0.000 1.024 28 N CA 1.085 54.139 53.050 0.006 0.000 0.853 28 N CB 0.013 38.504 38.487 0.006 0.000 1.008 28 N HN 0.182 nan 8.380 nan 0.000 0.424 29 K N 0.544 120.946 120.400 0.003 0.000 2.432 29 K HA 0.017 4.337 4.320 0.001 0.000 0.196 29 K C 2.024 178.625 176.600 0.002 0.000 1.038 29 K CA 0.732 57.020 56.287 0.002 0.000 0.986 29 K CB 0.074 32.575 32.500 0.002 0.000 0.782 29 K HN 0.401 nan 8.250 nan 0.000 0.485 30 S N 0.335 116.036 115.700 0.002 0.000 2.468 30 S HA 0.057 4.528 4.470 0.001 0.000 0.226 30 S C 1.833 176.435 174.600 0.003 0.000 1.051 30 S CA 0.074 58.275 58.200 0.002 0.000 0.943 30 S CB -0.245 62.955 63.200 0.001 0.000 0.810 30 S HN 0.376 nan 8.310 nan 0.000 0.509 31 I N -3.040 117.532 120.570 0.004 0.000 4.240 31 I HA 0.640 4.811 4.170 0.001 0.000 0.331 31 I C 1.253 177.374 176.117 0.007 0.000 1.381 31 I CA 0.117 61.420 61.300 0.006 0.000 1.136 31 I CB 0.507 38.511 38.000 0.007 0.000 1.137 31 I HN 0.394 nan 8.210 nan 0.000 0.411 32 G N 1.521 110.325 108.800 0.006 0.000 2.176 32 G HA2 -0.271 3.690 3.960 0.001 0.000 0.253 32 G HA3 -0.271 3.690 3.960 0.001 0.000 0.253 32 G C 0.298 175.202 174.900 0.008 0.000 0.979 32 G CA 0.295 45.399 45.100 0.006 0.000 0.641 32 G HN 0.478 nan 8.290 nan 0.000 0.530 33 S N 1.090 116.796 115.700 0.010 0.000 2.552 33 S HA 0.326 4.797 4.470 0.001 0.000 0.289 33 S C 0.375 174.981 174.600 0.011 0.000 1.304 33 S CA 0.115 58.322 58.200 0.012 0.000 1.063 33 S CB 1.180 64.390 63.200 0.016 0.000 0.848 33 S HN 0.464 nan 8.310 nan 0.000 0.499 34 D N 2.938 123.344 120.400 0.010 0.000 2.487 34 D HA 0.066 4.707 4.640 0.001 0.000 0.243 34 D C -1.536 174.771 176.300 0.011 0.000 1.154 34 D CA -1.758 52.247 54.000 0.009 0.000 0.876 34 D CB 0.848 41.653 40.800 0.008 0.000 1.161 34 D HN 0.113 nan 8.370 nan 0.000 0.478 35 P HA -0.161 nan 4.420 nan 0.000 0.217 35 P C 0.760 178.067 177.300 0.012 0.000 1.148 35 P CA 1.486 64.593 63.100 0.011 0.000 0.828 35 P CB 0.175 31.880 31.700 0.008 0.000 0.783 36 K N -0.544 119.862 120.400 0.009 0.000 2.515 36 K HA -0.022 4.299 4.320 0.001 0.000 0.196 36 K C 1.508 178.113 176.600 0.008 0.000 1.038 36 K CA 0.841 57.133 56.287 0.007 0.000 0.967 36 K CB -0.383 32.120 32.500 0.004 0.000 0.780 36 K HN 0.372 nan 8.250 nan 0.000 0.483 37 I N -2.780 117.798 120.570 0.013 0.000 4.009 37 I HA 0.273 4.444 4.170 0.001 0.000 0.331 37 I C -0.154 175.980 176.117 0.029 0.000 1.462 37 I CA -0.490 60.819 61.300 0.015 0.000 1.117 37 I CB 0.485 38.493 38.000 0.013 0.000 1.091 37 I HN -0.181 nan 8.210 nan 0.000 0.410 38 I N 2.868 123.458 120.570 0.033 0.000 2.331 38 I HA 0.344 4.514 4.170 0.001 0.000 0.292 38 I C -0.519 175.639 176.117 0.067 0.000 0.998 38 I CA -0.275 61.055 61.300 0.051 0.000 1.267 38 I CB 0.953 38.975 38.000 0.038 0.000 1.386 38 I HN 0.228 nan 8.210 nan 0.000 0.476 39 N N 6.116 124.889 118.700 0.121 0.000 2.321 39 N HA 0.571 5.312 4.740 0.001 0.000 0.299 39 N C -1.150 174.519 175.510 0.265 0.000 1.048 39 N CA -0.437 52.712 53.050 0.166 0.000 0.836 39 N CB 2.986 41.556 38.487 0.139 0.000 1.269 39 N HN 0.156 nan 8.380 nan 0.000 0.486 40 V N 1.982 122.012 119.914 0.193 0.000 2.709 40 V HA 0.480 4.600 4.120 0.001 0.000 0.308 40 V C -0.759 175.423 176.094 0.148 0.000 1.062 40 V CA -0.827 61.549 62.300 0.127 0.000 0.901 40 V CB 2.243 34.090 31.823 0.041 0.000 1.003 40 V HN 0.476 nan 8.190 nan 0.000 0.425 41 L N 5.090 126.371 121.223 0.097 0.000 2.376 41 L HA 0.709 5.049 4.340 0.001 0.000 0.275 41 L C -1.284 175.551 176.870 -0.058 0.000 0.987 41 L CA -0.401 54.485 54.840 0.076 0.000 0.828 41 L CB 1.591 43.779 42.059 0.216 0.000 1.249 41 L HN 0.605 nan 8.230 nan 0.000 0.409 42 L N 6.206 127.398 121.223 -0.051 0.000 2.275 42 L HA 0.665 5.005 4.340 0.001 0.000 0.288 42 L C -0.934 175.872 176.870 -0.106 0.000 1.046 42 L CA -0.147 54.640 54.840 -0.089 0.000 0.805 42 L CB 1.602 43.627 42.059 -0.057 0.000 1.193 42 L HN 0.435 nan 8.230 nan 0.000 0.426 43 V N 4.708 124.527 119.914 -0.158 0.000 2.409 43 V HA 0.467 4.587 4.120 0.001 0.000 0.291 43 V C -0.252 175.670 176.094 -0.287 0.000 1.020 43 V CA -0.828 61.359 62.300 -0.188 0.000 0.848 43 V CB 1.526 33.288 31.823 -0.100 0.000 0.990 43 V HN 0.701 nan 8.190 nan 0.000 0.430 44 E N 4.247 124.230 120.200 -0.362 0.000 2.191 44 E HA 0.563 4.913 4.350 0.001 0.000 0.278 44 E C -1.074 175.219 176.600 -0.511 0.000 0.972 44 E CA -0.674 55.541 56.400 -0.308 0.000 0.804 44 E CB 1.436 31.049 29.700 -0.144 0.000 1.110 44 E HN 0.676 nan 8.360 nan 0.000 0.394 45 H N 0.267 119.349 119.070 0.020 0.000 2.768 45 H HA 0.391 4.947 4.556 0.001 0.000 0.371 45 H C -0.507 174.806 175.328 -0.025 0.000 1.151 45 H CA -0.969 55.082 56.048 0.005 0.000 1.165 45 H CB 1.799 31.567 29.762 0.011 0.000 1.722 45 H HN 0.624 nan 8.280 nan 0.000 0.543 46 A N 1.709 124.580 122.820 0.085 0.000 2.498 46 A HA 0.020 4.341 4.320 0.001 0.000 0.239 46 A C 1.381 178.931 177.584 -0.057 0.000 1.068 46 A CA -0.221 51.815 52.037 -0.001 0.000 0.766 46 A CB 0.319 19.310 19.000 -0.015 0.000 1.003 46 A HN 0.769 nan 8.150 nan 0.000 0.497 47 E N 1.940 122.039 120.200 -0.168 0.000 2.160 47 E HA -0.228 4.122 4.350 0.001 0.000 0.195 47 E C 2.199 178.553 176.600 -0.411 0.000 0.991 47 E CA 1.476 57.673 56.400 -0.338 0.000 0.810 47 E CB -0.340 28.996 29.700 -0.606 0.000 0.742 47 E HN 0.824 nan 8.360 nan 0.000 0.466 48 A N 1.426 124.040 122.820 -0.344 0.000 2.070 48 A HA -0.168 4.152 4.320 0.001 0.000 0.220 48 A C 1.587 179.131 177.584 -0.066 0.000 1.159 48 A CA 1.347 53.294 52.037 -0.150 0.000 0.656 48 A CB -0.354 18.613 19.000 -0.055 0.000 0.800 48 A HN 0.132 nan 8.150 nan 0.000 0.453 49 N N -1.072 117.586 118.700 -0.070 0.000 2.322 49 N HA 0.263 5.003 4.740 0.001 0.000 0.194 49 N C -0.299 175.156 175.510 -0.092 0.000 1.126 49 N CA 0.311 53.328 53.050 -0.054 0.000 0.845 49 N CB 0.244 38.718 38.487 -0.022 0.000 0.976 49 N HN 0.468 nan 8.380 nan 0.000 0.475 50 M N -0.626 118.922 119.600 -0.086 0.000 2.395 50 M HA 0.352 4.832 4.480 0.001 0.000 0.307 50 M C -0.781 175.494 176.300 -0.042 0.000 1.091 50 M CA -0.595 54.650 55.300 -0.092 0.000 0.919 50 M CB 2.411 34.963 32.600 -0.080 0.000 1.662 50 M HN -0.226 nan 8.290 nan 0.000 0.440 51 S N 3.727 119.400 115.700 -0.044 0.000 2.647 51 S HA 0.661 5.131 4.470 0.001 0.000 0.300 51 S C -1.091 173.495 174.600 -0.022 0.000 1.129 51 S CA -0.726 57.464 58.200 -0.016 0.000 1.029 51 S CB 0.786 63.977 63.200 -0.015 0.000 1.007 51 S HN 0.595 nan 8.310 nan 0.000 0.484 52 I N 3.553 124.119 120.570 -0.005 0.000 2.412 52 I HA 0.364 4.534 4.170 0.001 0.000 0.296 52 I C 0.742 176.858 176.117 -0.002 0.000 0.987 52 I CA -0.204 61.093 61.300 -0.006 0.000 1.180 52 I CB 1.181 39.182 38.000 0.003 0.000 1.340 52 I HN 0.871 nan 8.210 nan 0.000 0.455 53 S N 4.275 119.971 115.700 -0.006 0.000 3.614 53 S HA -0.210 4.260 4.470 0.001 0.000 0.360 53 S C 1.243 175.840 174.600 -0.004 0.000 1.023 53 S CA 0.898 59.095 58.200 -0.005 0.000 1.114 53 S CB -1.444 61.755 63.200 -0.001 0.000 0.907 53 S HN 1.381 nan 8.310 nan 0.000 0.470 54 G N 0.085 108.881 108.800 -0.006 0.000 2.166 54 G HA2 -0.352 3.608 3.960 0.001 0.000 0.260 54 G HA3 -0.352 3.608 3.960 0.001 0.000 0.260 54 G C 0.005 174.905 174.900 -0.000 0.000 0.986 54 G CA 0.579 45.676 45.100 -0.005 0.000 0.683 54 G HN 0.734 nan 8.290 nan 0.000 0.527 55 R N -0.121 120.382 120.500 0.004 0.000 2.389 55 R HA 0.389 4.729 4.340 0.001 0.000 0.295 55 R C 0.352 176.665 176.300 0.023 0.000 1.075 55 R CA -0.382 55.725 56.100 0.011 0.000 1.005 55 R CB 0.621 30.930 30.300 0.016 0.000 0.987 55 R HN 0.145 nan 8.270 nan 0.000 0.452 56 I N 3.859 124.441 120.570 0.020 0.000 2.312 56 I HA 0.070 4.240 4.170 0.001 0.000 0.290 56 I C 0.852 176.998 176.117 0.049 0.000 1.008 56 I CA -0.462 60.859 61.300 0.035 0.000 1.226 56 I CB 0.607 38.618 38.000 0.018 0.000 1.371 56 I HN 0.517 nan 8.210 nan 0.000 0.468 57 H N 6.101 125.167 119.070 -0.006 0.000 3.094 57 H HA 0.217 4.773 4.556 0.001 0.000 0.320 57 H C 0.647 175.975 175.328 -0.001 0.000 1.000 57 H CA 1.735 57.781 56.048 -0.002 0.000 1.413 57 H CB 0.650 30.412 29.762 -0.000 0.000 1.405 57 H HN 0.888 nan 8.280 nan 0.000 0.586 58 G N 0.000 108.484 108.800 -0.527 0.000 5.446 58 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 58 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 58 G CA 0.000 44.908 45.100 -0.320 0.000 0.502 58 G HN 0.000 nan 8.290 nan 0.000 0.925