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 1cbw_1_I DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cMRTcGGA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.143 176.300 -0.261 0.000 0.893 1 R CA 0.000 55.975 56.100 -0.209 0.000 0.921 1 R CB 0.000 30.221 30.300 -0.132 0.000 0.687 2 P HA 0.100 nan 4.420 nan 0.000 0.264 2 P C 0.166 177.195 177.300 -0.452 0.000 1.179 2 P CA 0.414 63.203 63.100 -0.519 0.000 0.763 2 P CB 0.572 31.576 31.700 -1.160 0.000 0.806 3 D N 0.775 121.029 120.400 -0.243 0.000 2.264 3 D HA -0.115 4.527 4.640 0.004 0.000 0.208 3 D C 1.436 177.720 176.300 -0.026 0.000 0.966 3 D CA 0.838 54.776 54.000 -0.103 0.000 0.864 3 D CB -0.440 40.344 40.800 -0.026 0.000 0.933 3 D HN 0.487 nan 8.370 nan 0.000 0.499 4 F N -0.276 119.683 119.950 0.015 0.000 2.269 4 F HA -0.093 4.436 4.527 0.003 0.000 0.301 4 F C 1.723 177.562 175.800 0.065 0.000 1.082 4 F CA -0.058 57.955 58.000 0.022 0.000 1.360 4 F CB -1.489 37.514 39.000 0.005 0.000 1.041 4 F HN -0.067 nan 8.300 nan 0.000 0.512 5 c N 1.564 120.193 118.600 0.049 0.000 2.479 5 c HA 0.088 4.661 4.570 0.004 0.000 0.292 5 c C 2.101 176.341 174.090 0.251 0.000 1.497 5 c CA 0.448 56.873 56.329 0.161 0.000 1.714 5 c CB -2.363 40.034 42.510 -0.188 0.000 1.610 5 c HN 0.607 nan 8.230 nan 0.000 0.589 6 L N -0.947 120.387 121.223 0.185 0.000 2.966 6 L HA 0.228 4.570 4.340 0.004 0.000 0.262 6 L C 0.590 177.543 176.870 0.137 0.000 1.165 6 L CA 0.207 55.148 54.840 0.168 0.000 0.978 6 L CB -0.079 42.040 42.059 0.100 0.000 1.337 6 L HN 0.133 nan 8.230 nan 0.000 0.563 7 E N 3.084 123.368 120.200 0.140 0.000 2.259 7 E HA 0.248 4.600 4.350 0.004 0.000 0.281 7 E C -2.130 174.504 176.600 0.056 0.000 1.027 7 E CA -1.746 54.701 56.400 0.080 0.000 0.838 7 E CB 1.123 30.858 29.700 0.058 0.000 1.066 7 E HN -0.036 nan 8.360 nan 0.000 0.401 8 P HA 0.051 nan 4.420 nan 0.000 0.269 8 P C -2.406 174.744 177.300 -0.250 0.000 1.217 8 P CA -0.884 62.149 63.100 -0.111 0.000 0.783 8 P CB -0.371 31.276 31.700 -0.088 0.000 0.898 9 P HA 0.023 nan 4.420 nan 0.000 0.267 9 P C -1.153 175.902 177.300 -0.408 0.000 1.200 9 P CA 0.468 63.000 63.100 -0.947 0.000 0.772 9 P CB 0.189 30.784 31.700 -1.842 0.000 0.855 10 Y N 1.101 121.176 120.300 -0.375 0.000 2.338 10 Y HA 0.275 4.827 4.550 0.003 0.000 0.333 10 Y C 1.099 177.146 175.900 0.246 0.000 0.968 10 Y CA -0.183 57.887 58.100 -0.051 0.000 1.123 10 Y CB 1.637 40.067 38.460 -0.050 0.000 1.165 10 Y HN 0.258 nan 8.280 nan 0.000 0.452 11 T N 3.641 118.040 114.554 -0.260 0.000 2.937 11 T HA 0.347 4.699 4.350 0.004 0.000 0.260 11 T C 0.604 175.143 174.700 -0.268 0.000 1.051 11 T CA 1.136 63.190 62.100 -0.076 0.000 1.141 11 T CB -0.631 68.188 68.868 -0.082 0.000 0.879 11 T HN 1.208 nan 8.240 nan 0.000 0.459 12 G N 1.802 110.090 108.800 -0.854 0.000 2.746 12 G HA2 -0.110 3.853 3.960 0.004 0.000 0.685 12 G HA3 -0.110 3.853 3.960 0.004 0.000 0.685 12 G C -2.170 172.597 174.900 -0.222 0.000 1.350 12 G CA -0.282 44.523 45.100 -0.493 0.000 0.837 12 G HN 0.147 nan 8.290 nan 0.000 0.564 13 P HA 0.193 nan 4.420 nan 0.000 0.251 13 P C 0.897 178.157 177.300 -0.067 0.000 1.223 13 P CA 0.379 63.448 63.100 -0.052 0.000 0.796 13 P CB 0.165 31.865 31.700 0.001 0.000 1.068 14 c N 1.807 120.353 118.600 -0.090 0.000 2.657 14 c HA 0.197 4.770 4.570 0.004 0.000 0.404 14 c C 1.775 175.782 174.090 -0.138 0.000 1.291 14 c CA -0.157 56.104 56.329 -0.113 0.000 2.218 14 c CB 0.129 42.551 42.510 -0.146 0.000 2.687 14 c HN 0.175 nan 8.230 nan 0.000 0.634 15 K N 1.406 121.737 120.400 -0.116 0.000 2.446 15 K HA 0.212 4.535 4.320 0.004 0.000 0.203 15 K C 0.800 177.329 176.600 -0.119 0.000 1.027 15 K CA 0.052 56.275 56.287 -0.107 0.000 1.166 15 K CB -0.321 32.134 32.500 -0.074 0.000 0.869 15 K HN 0.735 nan 8.250 nan 0.000 0.504 16 A N 1.529 124.253 122.820 -0.161 0.000 2.296 16 A HA 0.414 4.737 4.320 0.004 0.000 0.276 16 A C 0.160 177.649 177.584 -0.158 0.000 1.356 16 A CA -0.173 51.770 52.037 -0.156 0.000 0.825 16 A CB 0.333 19.219 19.000 -0.190 0.000 1.308 16 A HN 0.288 nan 8.150 nan 0.000 0.515 17 R N -0.747 119.666 120.500 -0.144 0.000 2.928 17 R HA 0.406 4.749 4.340 0.004 0.000 0.248 17 R C -2.112 174.114 176.300 -0.123 0.000 1.796 17 R CA -0.221 55.801 56.100 -0.129 0.000 1.477 17 R CB -0.110 30.136 30.300 -0.091 0.000 1.484 17 R HN 0.494 nan 8.270 nan 0.000 0.623 18 I N 3.955 124.432 120.570 -0.154 0.000 2.336 18 I HA 0.298 4.471 4.170 0.004 0.000 0.292 18 I C 0.378 176.409 176.117 -0.144 0.000 0.991 18 I CA -0.729 60.504 61.300 -0.112 0.000 1.227 18 I CB 1.262 39.221 38.000 -0.068 0.000 1.366 18 I HN 0.325 nan 8.210 nan 0.000 0.466 19 I N 6.547 127.043 120.570 -0.124 0.000 2.588 19 I HA 0.321 4.494 4.170 0.004 0.000 0.283 19 I C 0.470 176.472 176.117 -0.191 0.000 1.119 19 I CA 0.013 61.201 61.300 -0.188 0.000 1.419 19 I CB -0.149 37.763 38.000 -0.145 0.000 1.394 19 I HN 0.523 nan 8.210 nan 0.000 0.562 20 R N 4.485 124.787 120.500 -0.331 0.000 2.734 20 R HA 0.462 4.805 4.340 0.004 0.000 0.271 20 R C -1.476 174.832 176.300 0.012 0.000 1.021 20 R CA -0.912 55.110 56.100 -0.130 0.000 0.893 20 R CB 1.922 32.102 30.300 -0.199 0.000 1.244 20 R HN 0.332 nan 8.270 nan 0.000 0.464 21 Y N 0.827 121.367 120.300 0.400 0.000 2.419 21 Y HA 0.583 5.135 4.550 0.005 0.000 0.328 21 Y C 0.322 176.641 175.900 0.698 0.000 1.162 21 Y CA -0.583 57.810 58.100 0.488 0.000 1.174 21 Y CB 1.192 39.834 38.460 0.303 0.000 1.228 21 Y HN 0.497 nan 8.280 nan 0.000 0.473 22 F N -0.209 120.074 119.950 0.556 0.000 2.626 22 F HA 0.543 5.071 4.527 0.003 0.000 0.311 22 F C -2.012 173.996 175.800 0.348 0.000 1.088 22 F CA -1.987 56.233 58.000 0.367 0.000 0.949 22 F CB 0.971 39.919 39.000 -0.086 0.000 1.322 22 F HN 0.401 nan 8.300 nan 0.000 0.461 23 Y N 3.251 123.619 120.300 0.113 0.000 2.350 23 Y HA 0.373 4.926 4.550 0.007 0.000 0.340 23 Y C -0.347 175.527 175.900 -0.042 0.000 1.006 23 Y CA -0.469 57.603 58.100 -0.046 0.000 1.166 23 Y CB 0.538 39.053 38.460 0.091 0.000 1.168 23 Y HN 0.780 nan 8.280 nan 0.000 0.502 24 N N 5.178 123.448 118.700 -0.716 0.000 2.500 24 N HA 0.178 4.921 4.740 0.004 0.000 0.236 24 N C 0.441 175.571 175.510 -0.633 0.000 1.022 24 N CA 0.494 53.308 53.050 -0.393 0.000 0.935 24 N CB 1.414 39.729 38.487 -0.286 0.000 1.147 24 N HN 0.950 nan 8.380 nan 0.000 0.512 25 A N 4.527 127.170 122.820 -0.294 0.000 2.019 25 A HA -0.145 4.177 4.320 0.004 0.000 0.219 25 A C 1.927 179.463 177.584 -0.080 0.000 1.164 25 A CA 1.290 53.266 52.037 -0.102 0.000 0.644 25 A CB -0.074 19.053 19.000 0.212 0.000 0.805 25 A HN 0.733 nan 8.150 nan 0.000 0.449 26 K N -0.343 120.015 120.400 -0.070 0.000 2.062 26 K HA 0.062 4.384 4.320 0.004 0.000 0.205 26 K C 2.191 178.753 176.600 -0.064 0.000 1.051 26 K CA 1.077 57.342 56.287 -0.037 0.000 0.941 26 K CB -0.244 32.248 32.500 -0.012 0.000 0.719 26 K HN 0.395 nan 8.250 nan 0.000 0.440 27 A N 0.563 123.312 122.820 -0.118 0.000 2.016 27 A HA 0.138 4.460 4.320 0.004 0.000 0.217 27 A C 1.745 179.246 177.584 -0.138 0.000 1.162 27 A CA 1.183 53.151 52.037 -0.116 0.000 0.662 27 A CB -0.456 18.464 19.000 -0.132 0.000 0.812 27 A HN 0.436 nan 8.150 nan 0.000 0.450 28 G N -1.967 106.694 108.800 -0.232 0.000 2.179 28 G HA2 -0.124 3.839 3.960 0.004 0.000 0.260 28 G HA3 -0.124 3.839 3.960 0.004 0.000 0.260 28 G C -0.005 174.790 174.900 -0.174 0.000 0.977 28 G CA 0.701 45.711 45.100 -0.150 0.000 0.641 28 G HN 1.459 nan 8.290 nan 0.000 0.533 29 L N -2.641 118.391 121.223 -0.318 0.000 2.277 29 L HA 0.923 5.266 4.340 0.004 0.000 0.254 29 L C 0.253 176.939 176.870 -0.307 0.000 1.044 29 L CA -2.447 52.275 54.840 -0.197 0.000 0.842 29 L CB 0.318 42.322 42.059 -0.093 0.000 1.422 29 L HN 0.135 nan 8.230 nan 0.000 0.422 30 c N 0.479 119.004 118.600 -0.125 0.000 2.452 30 c HA 0.724 5.297 4.570 0.004 0.000 0.379 30 c C 0.394 174.419 174.090 -0.109 0.000 1.275 30 c CA -0.121 56.136 56.329 -0.120 0.000 2.056 30 c CB 0.266 42.800 42.510 0.039 0.000 2.506 30 c HN 0.776 nan 8.230 nan 0.000 0.560 31 Q N 0.387 119.999 119.800 -0.313 0.000 2.416 31 Q HA 0.563 4.906 4.340 0.004 0.000 0.279 31 Q C -0.214 175.783 176.000 -0.005 0.000 1.101 31 Q CA -0.427 55.281 55.803 -0.160 0.000 0.830 31 Q CB 2.204 30.825 28.738 -0.196 0.000 1.402 31 Q HN 0.827 nan 8.270 nan 0.000 0.445 32 T N -1.080 113.493 114.554 0.031 0.000 2.909 32 T HA 0.694 5.047 4.350 0.004 0.000 0.286 32 T C -0.522 174.370 174.700 0.320 0.000 1.002 32 T CA -0.507 61.570 62.100 -0.038 0.000 1.074 32 T CB 0.413 69.132 68.868 -0.248 0.000 0.984 32 T HN 0.452 nan 8.240 nan 0.000 0.495 33 F N -0.239 119.777 119.950 0.109 0.000 2.662 33 F HA 0.749 5.279 4.527 0.004 0.000 0.312 33 F C -1.741 174.086 175.800 0.045 0.000 1.113 33 F CA -1.857 56.202 58.000 0.099 0.000 0.951 33 F CB 0.848 39.889 39.000 0.068 0.000 1.344 33 F HN 0.437 nan 8.300 nan 0.000 0.462 34 V N 3.196 123.012 119.914 -0.163 0.000 2.383 34 V HA 0.204 4.327 4.120 0.004 0.000 0.275 34 V C -1.101 174.812 176.094 -0.302 0.000 1.036 34 V CA -0.512 61.622 62.300 -0.276 0.000 0.889 34 V CB 0.651 32.407 31.823 -0.111 0.000 0.985 34 V HN 0.734 nan 8.190 nan 0.000 0.459 35 Y N 3.833 123.792 120.300 -0.568 0.000 2.326 35 Y HA 0.567 5.119 4.550 0.003 0.000 0.337 35 Y C 1.209 177.002 175.900 -0.179 0.000 1.023 35 Y CA -1.148 56.743 58.100 -0.348 0.000 1.143 35 Y CB 1.701 39.923 38.460 -0.396 0.000 1.183 35 Y HN 0.627 nan 8.280 nan 0.000 0.485 36 G N 2.605 111.189 108.800 -0.361 0.000 2.559 36 G HA2 0.241 4.204 3.960 0.004 0.000 0.216 36 G HA3 0.241 4.204 3.960 0.004 0.000 0.216 36 G C 1.040 175.567 174.900 -0.621 0.000 1.126 36 G CA 0.635 45.490 45.100 -0.409 0.000 0.778 36 G HN 1.548 nan 8.290 nan 0.000 0.543 37 G N -1.738 106.264 108.800 -1.331 0.000 2.541 37 G HA2 -0.178 3.784 3.960 0.004 0.000 0.201 37 G HA3 -0.178 3.784 3.960 0.004 0.000 0.201 37 G C 0.486 175.092 174.900 -0.490 0.000 1.026 37 G CA 0.352 44.909 45.100 -0.904 0.000 0.687 37 G HN 1.429 nan 8.290 nan 0.000 0.492 38 c N -1.201 117.256 118.600 -0.239 0.000 3.154 38 c HA 0.877 5.449 4.570 0.004 0.000 0.312 38 c C 0.915 175.167 174.090 0.270 0.000 1.349 38 c CA -0.075 56.306 56.329 0.086 0.000 1.518 38 c CB 1.455 43.979 42.510 0.023 0.000 1.934 38 c HN 1.146 nan 8.230 nan 0.000 0.462 39 R N -0.207 120.438 120.500 0.241 0.000 3.336 39 R HA -0.118 4.225 4.340 0.004 0.000 0.260 39 R C 0.435 176.942 176.300 0.346 0.000 1.032 39 R CA 0.845 57.094 56.100 0.249 0.000 0.693 39 R CB -2.119 28.337 30.300 0.261 0.000 1.134 39 R HN 1.358 nan 8.270 nan 0.000 0.433 40 A N 1.159 124.137 122.820 0.263 0.000 2.448 40 A HA 0.283 4.605 4.320 0.004 0.000 0.239 40 A C 0.701 178.277 177.584 -0.012 0.000 1.080 40 A CA 0.388 52.454 52.037 0.048 0.000 0.779 40 A CB 0.474 19.335 19.000 -0.231 0.000 1.026 40 A HN 0.351 nan 8.150 nan 0.000 0.499 41 K N -0.432 119.929 120.400 -0.064 0.000 2.267 41 K HA 0.404 4.727 4.320 0.004 0.000 0.236 41 K C 0.911 177.342 176.600 -0.282 0.000 1.030 41 K CA -0.756 55.430 56.287 -0.168 0.000 0.930 41 K CB 0.980 33.385 32.500 -0.158 0.000 1.182 41 K HN 0.628 nan 8.250 nan 0.000 0.474 42 R N 0.264 120.537 120.500 -0.380 0.000 2.153 42 R HA -0.013 4.330 4.340 0.004 0.000 0.218 42 R C 0.582 176.427 176.300 -0.760 0.000 1.072 42 R CA 0.522 56.201 56.100 -0.700 0.000 0.990 42 R CB -0.096 29.553 30.300 -1.086 0.000 0.889 42 R HN 0.290 nan 8.270 nan 0.000 0.452 43 N N 1.937 120.443 118.700 -0.325 0.000 3.124 43 N HA -0.036 4.706 4.740 0.004 0.000 0.284 43 N C -1.424 174.027 175.510 -0.099 0.000 1.209 43 N CA 0.043 53.085 53.050 -0.014 0.000 1.149 43 N CB -0.195 38.434 38.487 0.236 0.000 1.434 43 N HN 0.080 nan 8.380 nan 0.000 0.529 44 N N 2.657 121.105 118.700 -0.420 0.000 2.976 44 N HA 0.104 4.846 4.740 0.004 0.000 0.249 44 N C -1.874 173.411 175.510 -0.374 0.000 1.258 44 N CA -0.294 52.694 53.050 -0.102 0.000 0.864 44 N CB -0.394 38.030 38.487 -0.105 0.000 1.551 44 N HN -0.052 nan 8.380 nan 0.000 0.607 45 F N 1.428 121.530 119.950 0.253 0.000 2.483 45 F HA 0.516 5.045 4.527 0.003 0.000 0.329 45 F C 1.817 177.762 175.800 0.242 0.000 1.064 45 F CA -0.780 57.335 58.000 0.192 0.000 0.986 45 F CB 1.716 40.817 39.000 0.168 0.000 1.218 45 F HN 0.229 nan 8.300 nan 0.000 0.484 46 K N 0.060 120.672 120.400 0.353 0.000 2.426 46 K HA 0.122 4.444 4.320 0.004 0.000 0.193 46 K C -0.184 176.589 176.600 0.288 0.000 1.028 46 K CA 0.323 56.778 56.287 0.279 0.000 1.047 46 K CB 0.255 32.858 32.500 0.172 0.000 0.821 46 K HN 0.609 nan 8.250 nan 0.000 0.513 47 S N -2.297 113.510 115.700 0.177 0.000 2.565 47 S HA 0.469 4.941 4.470 0.004 0.000 0.269 47 S C 0.279 174.464 174.600 -0.691 0.000 1.153 47 S CA -0.520 57.543 58.200 -0.228 0.000 0.835 47 S CB 1.627 64.766 63.200 -0.102 0.000 1.122 47 S HN -0.036 nan 8.310 nan 0.000 0.462 48 A N 1.050 123.159 122.820 -1.185 0.000 2.015 48 A HA 0.044 4.367 4.320 0.004 0.000 0.219 48 A C 1.898 179.247 177.584 -0.392 0.000 1.163 48 A CA 1.599 53.138 52.037 -0.830 0.000 0.646 48 A CB -0.962 17.643 19.000 -0.659 0.000 0.806 48 A HN 0.963 nan 8.150 nan 0.000 0.448 49 E N 0.142 120.168 120.200 -0.289 0.000 2.031 49 E HA -0.244 4.109 4.350 0.004 0.000 0.193 49 E C 1.281 177.749 176.600 -0.220 0.000 0.994 49 E CA 1.433 57.719 56.400 -0.191 0.000 0.800 49 E CB -0.146 29.479 29.700 -0.127 0.000 0.752 49 E HN 0.527 nan 8.360 nan 0.000 0.447 50 D N 0.512 120.782 120.400 -0.216 0.000 2.156 50 D HA -0.235 4.408 4.640 0.004 0.000 0.190 50 D C 2.089 178.008 176.300 -0.636 0.000 0.998 50 D CA 1.552 55.408 54.000 -0.239 0.000 0.842 50 D CB -1.121 39.661 40.800 -0.031 0.000 0.974 50 D HN 0.307 nan 8.370 nan 0.000 0.447 51 c N 0.827 118.856 118.600 -0.951 0.000 2.391 51 c HA -0.209 4.363 4.570 0.004 0.000 0.276 51 c C 2.642 176.364 174.090 -0.614 0.000 1.217 51 c CA 0.939 56.449 56.329 -1.365 0.000 1.766 51 c CB -0.987 41.232 42.510 -0.485 0.000 2.046 51 c HN 0.262 nan 8.230 nan 0.000 0.475 52 M N 0.199 119.588 119.600 -0.351 0.000 2.132 52 M HA -0.042 4.440 4.480 0.004 0.000 0.263 52 M C 2.347 178.529 176.300 -0.196 0.000 1.065 52 M CA 1.510 56.694 55.300 -0.192 0.000 1.122 52 M CB -1.246 31.276 32.600 -0.130 0.000 1.365 52 M HN 0.483 nan 8.290 nan 0.000 0.411 53 R N -1.007 119.367 120.500 -0.210 0.000 2.189 53 R HA -0.029 4.314 4.340 0.004 0.000 0.218 53 R C 1.885 178.098 176.300 -0.146 0.000 1.074 53 R CA 1.262 57.273 56.100 -0.149 0.000 0.991 53 R CB -0.265 29.969 30.300 -0.111 0.000 0.883 53 R HN 0.384 nan 8.270 nan 0.000 0.457 54 T N -0.809 113.619 114.554 -0.209 0.000 2.953 54 T HA -0.005 4.347 4.350 0.004 0.000 0.247 54 T C 1.601 176.200 174.700 -0.169 0.000 1.029 54 T CA 0.622 62.657 62.100 -0.108 0.000 1.144 54 T CB 0.173 69.063 68.868 0.036 0.000 0.870 54 T HN 0.262 nan 8.240 nan 0.000 0.446 55 c N 2.006 120.435 118.600 -0.284 0.000 3.183 55 c HA 0.493 5.066 4.570 0.004 0.000 0.285 55 c C 1.610 175.237 174.090 -0.772 0.000 1.313 55 c CA -1.550 54.475 56.329 -0.507 0.000 1.711 55 c CB -1.045 41.184 42.510 -0.469 0.000 2.135 55 c HN 0.591 nan 8.230 nan 0.000 0.651 56 G N 0.275 108.845 108.800 -0.384 0.000 2.202 56 G HA2 0.368 4.330 3.960 0.004 0.000 0.251 56 G HA3 0.368 4.330 3.960 0.004 0.000 0.251 56 G C 1.171 175.967 174.900 -0.173 0.000 1.219 56 G CA 0.914 45.900 45.100 -0.190 0.000 0.943 56 G HN 1.078 nan 8.290 nan 0.000 0.465 57 G N 1.121 109.913 108.800 -0.014 0.000 2.196 57 G HA2 0.054 4.016 3.960 0.004 0.000 0.268 57 G HA3 0.054 4.016 3.960 0.004 0.000 0.268 57 G C 0.886 175.752 174.900 -0.056 0.000 0.975 57 G CA 1.034 46.147 45.100 0.022 0.000 0.648 57 G HN 1.848 nan 8.290 nan 0.000 0.538 58 A N 0.000 122.663 122.820 -0.262 0.000 2.254 58 A HA 0.000 4.323 4.320 0.004 0.000 0.244 58 A CA 0.000 51.892 52.037 -0.241 0.000 0.836 58 A CB 0.000 18.773 19.000 -0.379 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486