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 5pti_1_A 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 4.210 4.340 -0.216 0.000 0.208 1 R C 0.000 176.173 176.300 -0.212 0.000 0.893 1 R CA 0.000 55.977 56.100 -0.204 0.000 0.921 1 R CB 0.000 30.146 30.300 -0.257 0.000 0.687 2 P HA 0.135 4.445 4.420 -0.184 0.000 0.268 2 P C -0.294 176.775 177.300 -0.385 0.000 1.205 2 P CA -0.226 62.648 63.100 -0.377 0.000 0.771 2 P CB 0.596 31.883 31.700 -0.687 0.000 0.858 3 D N 0.652 120.951 120.400 -0.169 0.000 2.218 3 D HA -0.224 4.373 4.640 -0.072 0.000 0.204 3 D C 1.417 177.704 176.300 -0.021 0.000 0.976 3 D CA 1.108 55.071 54.000 -0.062 0.000 0.853 3 D CB -0.221 40.579 40.800 0.000 0.000 0.939 3 D HN 0.196 nan 8.370 nan 0.000 0.481 4 F N -0.158 119.814 119.950 0.036 0.000 2.333 4 F HA -0.138 4.407 4.527 0.030 0.000 0.300 4 F C 0.718 176.579 175.800 0.101 0.000 1.083 4 F CA -0.417 57.611 58.000 0.046 0.000 1.395 4 F CB -1.201 37.815 39.000 0.026 0.000 1.056 4 F HN -0.639 nan 8.300 nan 0.000 0.529 5 c N 0.834 119.250 118.600 -0.307 0.000 2.437 5 c HA 0.009 4.690 4.570 0.185 0.000 0.283 5 c C 1.158 175.376 174.090 0.213 0.000 1.424 5 c CA -1.123 55.203 56.329 -0.004 0.000 1.782 5 c CB -1.279 41.069 42.510 -0.270 0.000 1.833 5 c HN -0.146 nan 8.230 nan 0.000 0.532 6 L N 0.221 121.521 121.223 0.127 0.000 2.567 6 L HA 0.164 4.607 4.340 0.171 0.000 0.225 6 L C 0.325 177.274 176.870 0.132 0.000 1.119 6 L CA -0.173 54.748 54.840 0.135 0.000 0.871 6 L CB -0.446 41.658 42.059 0.075 0.000 1.036 6 L HN -0.234 nan 8.230 nan 0.000 0.459 7 E N 1.693 121.983 120.200 0.149 0.000 2.366 7 E HA 0.243 4.638 4.350 0.076 0.000 0.266 7 E C -2.045 174.611 176.600 0.094 0.000 1.051 7 E CA -2.210 54.253 56.400 0.105 0.000 0.884 7 E CB 0.164 29.909 29.700 0.075 0.000 1.006 7 E HN -0.302 nan 8.360 nan 0.000 0.417 8 P HA 0.184 4.582 4.420 -0.037 0.000 0.272 8 P C -2.162 175.021 177.300 -0.195 0.000 1.230 8 P CA -1.416 61.646 63.100 -0.063 0.000 0.788 8 P CB -0.054 31.609 31.700 -0.061 0.000 0.949 9 P HA -0.066 3.974 4.420 -0.634 0.000 0.268 9 P C -1.049 175.997 177.300 -0.423 0.000 1.205 9 P CA 0.496 63.039 63.100 -0.928 0.000 0.771 9 P CB 0.369 30.837 31.700 -2.053 0.000 0.858 10 Y N 4.159 124.228 120.300 -0.384 0.000 2.338 10 Y HA 0.218 4.733 4.550 -0.059 0.000 0.328 10 Y C 0.383 176.432 175.900 0.248 0.000 0.965 10 Y CA -0.864 57.206 58.100 -0.050 0.000 1.208 10 Y CB 0.789 39.237 38.460 -0.019 0.000 1.132 10 Y HN -0.283 nan 8.280 nan 0.000 0.469 11 T N 7.133 121.615 114.554 -0.120 0.000 2.857 11 T HA 0.014 4.593 4.350 0.383 0.000 0.266 11 T C 0.598 175.129 174.700 -0.281 0.000 1.048 11 T CA 0.190 62.292 62.100 0.003 0.000 1.139 11 T CB 0.437 69.278 68.868 -0.046 0.000 0.874 11 T HN 0.240 nan 8.240 nan 0.000 0.455 12 G N -0.074 108.231 108.800 -0.824 0.000 2.757 12 G HA2 -0.091 3.070 3.960 -1.332 0.000 0.638 12 G HA3 -0.091 3.632 3.960 -0.394 0.000 0.638 12 G C -2.254 172.462 174.900 -0.307 0.000 1.344 12 G CA -0.916 43.741 45.100 -0.737 0.000 0.855 12 G HN -0.659 nan 8.290 nan 0.000 0.537 13 P HA 0.117 4.480 4.420 -0.096 0.000 0.249 13 P C 0.106 177.352 177.300 -0.090 0.000 1.229 13 P CA -0.250 62.800 63.100 -0.084 0.000 0.788 13 P CB 0.316 32.005 31.700 -0.018 0.000 1.072 14 c N 2.167 120.692 118.600 -0.124 0.000 2.534 14 c HA 0.251 4.761 4.570 -0.100 0.000 0.385 14 c C 1.674 175.670 174.090 -0.157 0.000 1.264 14 c CA -0.806 55.441 56.329 -0.137 0.000 2.342 14 c CB 0.898 43.313 42.510 -0.159 0.000 2.564 14 c HN -0.127 nan 8.230 nan 0.000 0.603 15 K N 2.049 122.371 120.400 -0.129 0.000 2.498 15 K HA 0.200 4.451 4.320 -0.115 0.000 0.207 15 K C 0.462 176.990 176.600 -0.120 0.000 1.033 15 K CA -0.231 55.989 56.287 -0.113 0.000 1.138 15 K CB -0.738 31.715 32.500 -0.079 0.000 0.860 15 K HN 0.295 nan 8.250 nan 0.000 0.490 16 A N 2.239 124.962 122.820 -0.160 0.000 2.296 16 A HA 0.212 4.462 4.320 -0.116 0.000 0.264 16 A C 0.135 177.624 177.584 -0.159 0.000 1.097 16 A CA -0.326 51.617 52.037 -0.156 0.000 0.811 16 A CB 0.684 19.571 19.000 -0.189 0.000 1.072 16 A HN 0.019 nan 8.150 nan 0.000 0.495 17 R N 0.428 120.851 120.500 -0.128 0.000 2.443 17 R HA 0.183 4.442 4.340 -0.134 0.000 0.287 17 R C -1.255 174.980 176.300 -0.109 0.000 1.425 17 R CA -0.082 55.948 56.100 -0.115 0.000 1.300 17 R CB 0.317 30.568 30.300 -0.082 0.000 1.129 17 R HN 0.285 nan 8.270 nan 0.000 0.577 18 I N 4.175 124.667 120.570 -0.130 0.000 2.330 18 I HA 0.115 4.246 4.170 -0.065 0.000 0.289 18 I C 0.531 176.574 176.117 -0.124 0.000 1.001 18 I CA -0.457 60.792 61.300 -0.085 0.000 1.193 18 I CB 1.728 39.714 38.000 -0.023 0.000 1.345 18 I HN 0.515 8.619 8.210 -0.177 0.000 0.461 19 I N 10.228 130.729 120.570 -0.115 0.000 2.396 19 I HA 0.558 4.580 4.170 -0.247 0.000 0.289 19 I C -0.152 175.857 176.117 -0.181 0.000 1.056 19 I CA -1.208 59.986 61.300 -0.175 0.000 1.365 19 I CB -1.396 36.527 38.000 -0.128 0.000 1.407 19 I HN 0.211 nan 8.210 nan 0.000 0.509 20 R N 4.105 124.409 120.500 -0.326 0.000 2.912 20 R HA 0.435 4.765 4.340 -0.017 0.000 0.262 20 R C -1.715 174.580 176.300 -0.007 0.000 1.057 20 R CA -3.141 52.858 56.100 -0.167 0.000 0.981 20 R CB 4.358 34.491 30.300 -0.278 0.000 1.201 20 R HN 0.471 8.429 8.270 -0.521 0.000 0.484 21 Y N -2.256 118.263 120.300 0.365 0.000 2.387 21 Y HA 0.609 5.647 4.550 0.502 -0.186 0.330 21 Y C -0.349 176.037 175.900 0.810 0.000 1.133 21 Y CA -0.893 57.511 58.100 0.507 0.000 1.152 21 Y CB 3.017 41.677 38.460 0.333 0.000 1.215 21 Y HN 0.495 9.090 8.280 0.525 0.000 0.466 22 F N -2.205 118.141 119.950 0.661 0.000 2.599 22 F HA 0.644 5.681 4.527 0.647 -0.121 0.311 22 F C -2.543 173.506 175.800 0.416 0.000 1.076 22 F CA -3.000 55.300 58.000 0.499 0.000 0.937 22 F CB 3.621 42.674 39.000 0.088 0.000 1.282 22 F HN 0.824 9.477 8.300 0.588 0.000 0.460 23 Y N 2.764 123.180 120.300 0.194 0.000 2.365 23 Y HA -0.091 4.351 4.550 -0.179 0.000 0.340 23 Y C -1.707 174.121 175.900 -0.119 0.000 1.016 23 Y CA 0.295 58.358 58.100 -0.063 0.000 1.196 23 Y CB 1.310 39.804 38.460 0.056 0.000 1.167 23 Y HN 0.365 9.488 8.280 0.722 -0.411 0.509 24 N N 7.649 125.847 118.700 -0.836 0.000 2.558 24 N HA 0.076 4.777 4.740 -0.065 0.000 0.233 24 N C 1.003 176.098 175.510 -0.691 0.000 1.038 24 N CA -0.209 52.527 53.050 -0.522 0.000 0.934 24 N CB 0.173 38.370 38.487 -0.484 0.000 1.175 24 N HN 0.164 7.875 8.380 -0.936 0.108 0.512 25 A N 6.774 129.342 122.820 -0.420 0.000 2.067 25 A HA -0.213 3.742 4.320 -0.609 0.000 0.219 25 A C 1.363 178.871 177.584 -0.128 0.000 1.158 25 A CA 0.714 52.610 52.037 -0.235 0.000 0.661 25 A CB -0.037 19.042 19.000 0.132 0.000 0.801 25 A HN 0.157 nan 8.150 nan 0.000 0.452 26 K N -0.116 120.222 120.400 -0.103 0.000 2.103 26 K HA -0.078 4.223 4.320 -0.031 0.000 0.204 26 K C 1.652 178.201 176.600 -0.084 0.000 1.052 26 K CA 0.247 56.499 56.287 -0.058 0.000 0.945 26 K CB 0.054 32.540 32.500 -0.022 0.000 0.722 26 K HN 0.140 nan 8.250 nan 0.000 0.443 27 A N -0.061 122.672 122.820 -0.144 0.000 2.147 27 A HA 0.246 4.517 4.320 -0.082 0.000 0.211 27 A C 1.285 178.774 177.584 -0.158 0.000 1.160 27 A CA 0.640 52.597 52.037 -0.133 0.000 0.781 27 A CB -0.148 18.765 19.000 -0.146 0.000 0.842 27 A HN 0.489 nan 8.150 nan 0.000 0.475 28 G N -0.620 108.027 108.800 -0.256 0.000 2.221 28 G HA2 -0.197 3.687 3.960 -0.127 0.000 0.265 28 G HA3 -0.197 3.742 3.960 -0.035 0.000 0.265 28 G C -0.830 173.980 174.900 -0.150 0.000 1.041 28 G CA 0.020 45.011 45.100 -0.182 0.000 0.807 28 G HN -0.036 nan 8.290 nan 0.000 0.502 29 L N -0.857 120.164 121.223 -0.336 0.000 2.415 29 L HA 0.397 4.703 4.340 -0.057 0.000 0.256 29 L C 0.353 177.045 176.870 -0.296 0.000 1.010 29 L CA -0.967 53.763 54.840 -0.183 0.000 0.826 29 L CB 1.775 43.750 42.059 -0.140 0.000 1.405 29 L HN -0.626 nan 8.230 nan 0.000 0.410 30 c N 2.856 121.391 118.600 -0.109 0.000 2.435 30 c HA 0.519 5.003 4.570 -0.143 0.000 0.375 30 c C -0.539 173.562 174.090 0.019 0.000 1.281 30 c CA -0.869 55.421 56.329 -0.065 0.000 1.963 30 c CB -0.443 42.050 42.510 -0.027 0.000 2.490 30 c HN 0.326 nan 8.230 nan 0.000 0.557 31 Q N 1.670 121.411 119.800 -0.098 0.000 2.484 31 Q HA 0.349 4.771 4.340 0.137 0.000 0.285 31 Q C -0.372 175.711 176.000 0.138 0.000 1.097 31 Q CA -0.792 55.005 55.803 -0.009 0.000 0.802 31 Q CB 3.048 31.688 28.738 -0.165 0.000 1.444 31 Q HN 0.938 8.946 8.270 -0.436 0.000 0.429 32 T N -0.629 113.964 114.554 0.065 0.000 2.899 32 T HA 0.876 5.107 4.350 -0.197 0.000 0.284 32 T C -0.659 174.282 174.700 0.402 0.000 1.004 32 T CA -0.974 61.130 62.100 0.008 0.000 1.043 32 T CB 1.148 69.872 68.868 -0.239 0.000 1.013 32 T HN 0.126 nan 8.240 nan 0.000 0.518 33 F N 0.391 120.412 119.950 0.118 0.000 2.711 33 F HA 0.263 4.822 4.527 0.053 0.000 0.313 33 F C -1.867 173.954 175.800 0.034 0.000 1.141 33 F CA -1.253 56.788 58.000 0.069 0.000 0.941 33 F CB 1.137 40.119 39.000 -0.030 0.000 1.349 33 F HN 0.157 8.502 8.300 0.075 0.000 0.464 34 V N 3.364 123.228 119.914 -0.083 0.000 2.348 34 V HA 0.235 4.198 4.120 -0.261 0.000 0.270 34 V C -1.660 174.304 176.094 -0.216 0.000 1.037 34 V CA -0.622 61.562 62.300 -0.195 0.000 0.872 34 V CB -0.371 31.415 31.823 -0.062 0.000 1.002 34 V HN 0.168 nan 8.190 nan 0.000 0.464 35 Y N 7.655 127.647 120.300 -0.513 0.000 2.308 35 Y HA 0.145 4.605 4.550 -0.150 0.000 0.329 35 Y C 1.531 177.331 175.900 -0.167 0.000 1.111 35 Y CA -1.515 56.395 58.100 -0.317 0.000 1.179 35 Y CB 2.058 40.280 38.460 -0.396 0.000 1.201 35 Y HN 0.853 8.832 8.280 -0.313 0.113 0.483 36 G N 7.446 115.903 108.800 -0.572 0.000 2.813 36 G HA2 -0.110 3.635 3.960 -0.358 0.000 0.209 36 G HA3 -0.110 3.649 3.960 -0.335 0.000 0.209 36 G C -0.509 173.989 174.900 -0.671 0.000 1.150 36 G CA -0.198 44.599 45.100 -0.505 0.000 0.785 36 G HN 0.626 nan 8.290 nan 0.000 0.535 37 G N -1.760 106.250 108.800 -1.317 0.000 2.195 37 G HA2 -0.266 3.188 3.960 -0.843 0.000 0.224 37 G HA3 -0.266 3.434 3.960 -0.434 0.000 0.224 37 G C 0.153 174.823 174.900 -0.384 0.000 0.990 37 G CA -0.598 44.009 45.100 -0.821 0.000 0.639 37 G HN -0.007 6.568 8.290 -2.775 0.050 0.514 38 c N -0.980 117.454 118.600 -0.275 0.000 3.173 38 c HA 0.539 5.177 4.570 0.115 0.000 0.310 38 c C 0.208 174.435 174.090 0.229 0.000 1.306 38 c CA -1.427 54.936 56.329 0.056 0.000 1.426 38 c CB 0.834 43.348 42.510 0.006 0.000 1.800 38 c HN -0.443 nan 8.230 nan 0.000 0.470 39 R N -0.182 120.462 120.500 0.240 0.000 3.423 39 R HA -0.224 4.220 4.340 0.173 0.000 0.271 39 R C -0.565 175.953 176.300 0.364 0.000 1.093 39 R CA -0.235 56.020 56.100 0.259 0.000 0.730 39 R CB -1.044 29.418 30.300 0.269 0.000 1.190 39 R HN 0.379 nan 8.270 nan 0.000 0.437 40 A N 1.190 124.192 122.820 0.302 0.000 2.520 40 A HA -0.075 4.366 4.320 0.201 0.000 0.235 40 A C 0.551 178.161 177.584 0.043 0.000 1.065 40 A CA -0.044 52.051 52.037 0.096 0.000 0.764 40 A CB 0.529 19.376 19.000 -0.255 0.000 1.002 40 A HN -0.007 nan 8.150 nan 0.000 0.502 41 K N 0.191 120.599 120.400 0.014 0.000 2.288 41 K HA 0.401 4.649 4.320 -0.120 0.000 0.234 41 K C 1.003 177.482 176.600 -0.202 0.000 1.037 41 K CA -0.840 55.386 56.287 -0.103 0.000 0.914 41 K CB 0.962 33.386 32.500 -0.126 0.000 1.197 41 K HN 0.642 nan 8.250 nan 0.000 0.471 42 R N 0.500 120.826 120.500 -0.290 0.000 2.119 42 R HA -0.085 3.926 4.340 -0.548 0.000 0.222 42 R C 0.456 176.492 176.300 -0.441 0.000 1.088 42 R CA 0.215 55.980 56.100 -0.558 0.000 0.984 42 R CB 0.178 29.831 30.300 -1.079 0.000 0.884 42 R HN 0.083 nan 8.270 nan 0.000 0.447 43 N N 2.041 120.696 118.700 -0.075 0.000 3.124 43 N HA -0.012 4.854 4.740 0.211 0.000 0.284 43 N C -1.164 174.364 175.510 0.030 0.000 1.209 43 N CA -0.232 52.913 53.050 0.158 0.000 1.149 43 N CB -0.315 38.393 38.487 0.369 0.000 1.434 43 N HN -0.020 nan 8.380 nan 0.000 0.529 44 N N 2.217 120.699 118.700 -0.364 0.000 2.616 44 N HA 0.063 5.025 4.740 0.370 0.000 0.281 44 N C -2.303 172.927 175.510 -0.468 0.000 1.145 44 N CA 0.095 53.087 53.050 -0.097 0.000 0.919 44 N CB 1.062 39.497 38.487 -0.085 0.000 1.509 44 N HN -0.428 nan 8.380 nan 0.000 0.537 45 F N 2.099 122.206 119.950 0.261 0.000 2.588 45 F HA 0.388 4.994 4.527 0.131 0.000 0.314 45 F C 1.100 177.028 175.800 0.213 0.000 1.069 45 F CA -0.762 57.357 58.000 0.199 0.000 0.931 45 F CB 2.602 41.734 39.000 0.221 0.000 1.260 45 F HN 0.577 9.117 8.300 0.572 0.103 0.465 46 K N 0.881 121.482 120.400 0.335 0.000 2.361 46 K HA 0.159 4.626 4.320 0.246 0.000 0.196 46 K C 0.467 177.242 176.600 0.292 0.000 1.039 46 K CA 0.118 56.556 56.287 0.253 0.000 1.001 46 K CB 0.131 32.722 32.500 0.152 0.000 0.795 46 K HN 0.147 nan 8.250 nan 0.000 0.495 47 S N -0.927 114.929 115.700 0.261 0.000 2.564 47 S HA 0.357 4.920 4.470 0.154 0.000 0.274 47 S C 0.844 175.321 174.600 -0.205 0.000 1.124 47 S CA -0.664 57.590 58.200 0.090 0.000 0.869 47 S CB 0.974 64.191 63.200 0.028 0.000 1.105 47 S HN -0.425 nan 8.310 nan 0.000 0.472 48 A N 1.978 124.417 122.820 -0.636 0.000 1.972 48 A HA -0.228 3.517 4.320 -0.958 0.000 0.219 48 A C 1.495 178.828 177.584 -0.419 0.000 1.169 48 A CA 0.861 52.372 52.037 -0.877 0.000 0.635 48 A CB -0.565 17.853 19.000 -0.969 0.000 0.810 48 A HN 0.506 nan 8.150 nan 0.000 0.446 49 E N 0.411 120.454 120.200 -0.261 0.000 2.047 49 E HA -0.131 4.120 4.350 -0.165 0.000 0.191 49 E C 1.509 177.999 176.600 -0.183 0.000 0.987 49 E CA 1.424 57.718 56.400 -0.177 0.000 0.799 49 E CB -0.457 29.179 29.700 -0.106 0.000 0.752 49 E HN 0.615 nan 8.360 nan 0.000 0.449 50 D N -1.150 119.160 120.400 -0.150 0.000 2.144 50 D HA -0.208 4.391 4.640 -0.069 0.000 0.200 50 D C 1.324 177.357 176.300 -0.445 0.000 0.978 50 D CA 0.541 54.465 54.000 -0.127 0.000 0.833 50 D CB 0.035 40.877 40.800 0.070 0.000 0.961 50 D HN 0.188 nan 8.370 nan 0.000 0.470 51 c N -0.270 117.895 118.600 -0.725 0.000 2.413 51 c HA -0.261 2.534 4.570 -2.960 0.000 0.277 51 c C 2.232 175.918 174.090 -0.673 0.000 1.228 51 c CA 0.778 56.337 56.329 -1.282 0.000 1.731 51 c CB -0.825 41.258 42.510 -0.711 0.000 2.042 51 c HN 0.302 nan 8.230 nan 0.000 0.468 52 M N 0.418 119.780 119.600 -0.397 0.000 2.117 52 M HA -0.188 4.166 4.480 -0.211 0.000 0.262 52 M C 2.636 178.792 176.300 -0.240 0.000 1.065 52 M CA 1.128 56.277 55.300 -0.251 0.000 1.114 52 M CB -0.738 31.759 32.600 -0.171 0.000 1.361 52 M HN 0.191 nan 8.290 nan 0.000 0.408 53 R N 0.071 120.442 120.500 -0.216 0.000 2.096 53 R HA -0.141 4.123 4.340 -0.127 0.000 0.235 53 R C 1.489 177.698 176.300 -0.152 0.000 1.127 53 R CA 1.703 57.713 56.100 -0.151 0.000 0.968 53 R CB -0.044 30.193 30.300 -0.106 0.000 0.861 53 R HN 0.299 nan 8.270 nan 0.000 0.440 54 T N 0.403 114.841 114.554 -0.193 0.000 2.894 54 T HA -0.038 4.290 4.350 -0.036 0.000 0.258 54 T C 1.417 175.980 174.700 -0.229 0.000 1.043 54 T CA 0.771 62.806 62.100 -0.109 0.000 1.141 54 T CB 0.315 69.240 68.868 0.094 0.000 0.873 54 T HN -0.100 nan 8.240 nan 0.000 0.449 55 c N -1.153 117.207 118.600 -0.400 0.000 3.188 55 c HA 0.444 4.678 4.570 -0.560 0.000 0.315 55 c C 1.490 175.053 174.090 -0.878 0.000 1.285 55 c CA -2.041 53.884 56.329 -0.674 0.000 1.729 55 c CB -0.645 41.354 42.510 -0.850 0.000 2.257 55 c HN -0.180 nan 8.230 nan 0.000 0.645 56 G N -0.171 108.295 108.800 -0.556 0.000 2.510 56 G HA2 0.146 3.767 3.960 -0.565 0.000 0.280 56 G HA3 0.146 4.020 3.960 -0.143 0.000 0.280 56 G C -0.820 173.967 174.900 -0.189 0.000 1.386 56 G CA 0.182 45.072 45.100 -0.349 0.000 1.047 56 G HN -0.186 nan 8.290 nan 0.000 0.527 57 G N -1.433 107.322 108.800 -0.075 0.000 2.791 57 G HA2 0.104 4.034 3.960 -0.050 0.000 0.158 57 G HA3 0.104 4.048 3.960 -0.026 0.000 0.158 57 G C -1.197 173.698 174.900 -0.009 0.000 1.193 57 G CA 0.157 45.234 45.100 -0.039 0.000 1.032 57 G HN 0.068 nan 8.290 nan 0.000 0.557 58 A N 0.000 122.820 122.820 -0.000 0.000 2.254 58 A HA 0.000 4.324 4.320 0.007 0.000 0.244 58 A CA 0.000 52.038 52.037 0.002 0.000 0.836 58 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486