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 2das_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQPT AQQQLTKPAK ITCANCKKPL QKGQTAYQRK GSAHLFCSTT DATA SEQUENCE CLSSFSSGPS SG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -1.474 114.226 115.700 0.000 0.000 2.636 2 S HA 0.706 5.177 4.470 0.001 0.000 0.266 2 S C -1.539 173.061 174.600 0.001 0.000 1.147 2 S CA -0.590 57.611 58.200 0.001 0.000 0.815 2 S CB 1.254 64.455 63.200 0.001 0.000 1.119 2 S HN 0.509 8.819 8.310 0.000 0.000 0.470 3 S N -0.172 115.528 115.700 0.001 0.000 2.671 3 S HA 0.741 5.211 4.470 0.001 0.000 0.277 3 S C -1.770 172.830 174.600 0.001 0.000 1.165 3 S CA -0.742 57.458 58.200 0.001 0.000 0.822 3 S CB 2.190 65.391 63.200 0.001 0.000 1.150 3 S HN 0.520 8.830 8.310 0.001 0.000 0.479 4 G N 0.106 108.906 108.800 0.001 0.000 2.608 4 G HA2 0.372 4.333 3.960 0.001 0.000 0.291 4 G HA3 0.372 4.333 3.960 0.001 0.000 0.291 4 G C -1.366 173.535 174.900 0.001 0.000 1.425 4 G CA -0.270 44.831 45.100 0.001 0.000 0.787 4 G HN 0.423 8.714 8.290 0.001 0.000 0.484 5 S N -0.620 115.080 115.700 0.001 0.000 2.541 5 S HA 0.009 4.480 4.470 0.001 0.000 0.219 5 S C 0.540 175.141 174.600 0.001 0.000 1.025 5 S CA 0.257 58.458 58.200 0.001 0.000 0.917 5 S CB 0.693 63.894 63.200 0.001 0.000 0.859 5 S HN -0.026 8.284 8.310 0.001 0.000 0.584 6 S N 2.281 117.982 115.700 0.001 0.000 3.614 6 S HA -0.110 4.361 4.470 0.001 0.000 0.360 6 S C -0.835 173.766 174.600 0.001 0.000 1.023 6 S CA 0.203 58.404 58.200 0.001 0.000 1.114 6 S CB 0.084 63.285 63.200 0.001 0.000 0.907 6 S HN -0.033 8.278 8.310 0.001 0.000 0.470 7 G N -1.046 107.755 108.800 0.002 0.000 2.481 7 G HA2 0.200 4.161 3.960 0.002 0.000 0.315 7 G HA3 0.200 4.161 3.960 0.002 0.000 0.315 7 G C -1.874 173.027 174.900 0.002 0.000 1.231 7 G CA -0.213 44.888 45.100 0.002 0.000 0.968 7 G HN -0.272 8.012 8.290 0.002 0.006 0.482 8 Q N 0.833 120.634 119.800 0.002 0.000 2.798 8 Q HA 0.220 4.561 4.340 0.003 0.000 0.250 8 Q C -1.791 174.211 176.000 0.003 0.000 1.006 8 Q CA -2.473 53.332 55.803 0.003 0.000 0.759 8 Q CB 0.561 29.300 28.738 0.003 0.000 1.201 8 Q HN 0.274 8.545 8.270 0.002 0.000 0.486 9 P HA 0.069 4.491 4.420 0.003 0.000 0.269 9 P C -1.043 176.259 177.300 0.004 0.000 1.252 9 P CA -0.062 63.040 63.100 0.003 0.000 0.780 9 P CB 0.002 31.703 31.700 0.003 0.000 0.829 10 T N 4.880 119.436 114.554 0.004 0.000 2.881 10 T HA 0.152 4.505 4.350 0.005 0.000 0.290 10 T C -1.402 173.300 174.700 0.004 0.000 1.000 10 T CA 0.448 62.550 62.100 0.004 0.000 0.978 10 T CB 1.644 70.515 68.868 0.004 0.000 0.997 10 T HN 0.136 8.378 8.240 0.003 0.000 0.443 11 A N 5.182 128.004 122.820 0.004 0.000 2.508 11 A HA 0.061 4.384 4.320 0.004 0.000 0.297 11 A C -1.714 175.873 177.584 0.005 0.000 1.036 11 A CA 0.368 52.408 52.037 0.004 0.000 0.957 11 A CB 1.094 20.096 19.000 0.004 0.000 1.428 11 A HN 0.276 8.429 8.150 0.005 0.000 0.393 12 Q N 0.810 120.613 119.800 0.005 0.000 2.418 12 Q HA 0.275 4.618 4.340 0.006 0.000 0.282 12 Q C -1.251 174.752 176.000 0.005 0.000 1.044 12 Q CA -0.387 55.420 55.803 0.006 0.000 0.813 12 Q CB 3.123 31.865 28.738 0.007 0.000 1.428 12 Q HN 0.321 8.594 8.270 0.005 0.000 0.402 13 Q N -0.037 119.766 119.800 0.005 0.000 2.333 13 Q HA 0.472 4.815 4.340 0.004 0.000 0.267 13 Q C -1.294 174.709 176.000 0.005 0.000 1.012 13 Q CA -0.280 55.526 55.803 0.005 0.000 0.824 13 Q CB 1.017 29.757 28.738 0.004 0.000 1.290 13 Q HN 0.288 8.561 8.270 0.006 0.000 0.449 14 Q N 0.830 120.633 119.800 0.005 0.000 2.687 14 Q HA 0.155 4.498 4.340 0.005 0.000 0.295 14 Q C -1.459 174.544 176.000 0.004 0.000 0.920 14 Q CA -0.684 55.122 55.803 0.005 0.000 0.766 14 Q CB 0.612 29.354 28.738 0.007 0.000 1.467 14 Q HN 0.282 8.555 8.270 0.004 0.000 0.415 15 L N 1.685 122.909 121.223 0.003 0.000 2.477 15 L HA 0.036 4.377 4.340 0.001 0.000 0.272 15 L C 1.177 178.048 176.870 0.002 0.000 1.157 15 L CA 0.048 54.889 54.840 0.002 0.000 0.889 15 L CB -0.018 42.041 42.059 0.001 0.000 1.158 15 L HN 0.168 8.400 8.230 0.004 0.000 0.473 16 T N 2.268 116.823 114.554 0.001 0.000 2.624 16 T HA -0.231 4.120 4.350 0.001 0.000 0.268 16 T C 0.042 174.742 174.700 -0.000 0.000 1.041 16 T CA 2.041 64.141 62.100 0.000 0.000 1.159 16 T CB 0.337 69.204 68.868 -0.001 0.000 0.863 16 T HN 0.077 8.318 8.240 0.000 0.000 0.434 17 K N 0.713 121.112 120.400 -0.002 0.000 2.527 17 K HA 0.301 4.620 4.320 -0.002 0.000 0.260 17 K C -2.948 173.650 176.600 -0.004 0.000 0.937 17 K CA -2.728 53.557 56.287 -0.003 0.000 0.826 17 K CB 0.653 33.150 32.500 -0.005 0.000 1.359 17 K HN -0.668 7.581 8.250 -0.002 0.000 0.434 18 P HA 0.059 4.475 4.420 -0.007 0.000 0.272 18 P C -1.210 176.084 177.300 -0.010 0.000 1.230 18 P CA -0.426 62.669 63.100 -0.009 0.000 0.788 18 P CB 1.007 32.700 31.700 -0.012 0.000 0.949 19 A N 1.405 124.219 122.820 -0.010 0.000 1.901 19 A HA 0.015 4.329 4.320 -0.010 0.000 0.210 19 A C 0.804 178.380 177.584 -0.013 0.000 1.208 19 A CA 1.450 53.481 52.037 -0.010 0.000 0.644 19 A CB -0.170 18.825 19.000 -0.008 0.000 0.863 19 A HN 0.591 8.735 8.150 -0.010 0.000 0.454 20 K N -1.926 118.465 120.400 -0.015 0.000 2.303 20 K HA 0.232 4.542 4.320 -0.016 0.000 0.233 20 K C -1.248 175.338 176.600 -0.024 0.000 1.046 20 K CA -0.772 55.504 56.287 -0.017 0.000 0.895 20 K CB 1.363 33.854 32.500 -0.015 0.000 1.220 20 K HN -0.614 7.628 8.250 -0.014 0.000 0.470 21 I N 0.543 121.097 120.570 -0.027 0.000 2.530 21 I HA 0.279 4.423 4.170 -0.044 0.000 0.297 21 I C -0.920 175.171 176.117 -0.043 0.000 1.011 21 I CA -0.611 60.666 61.300 -0.039 0.000 1.107 21 I CB 1.780 39.756 38.000 -0.040 0.000 1.285 21 I HN 0.304 8.500 8.210 -0.023 0.000 0.436 22 T N 0.241 114.757 114.554 -0.063 0.000 2.864 22 T HA 0.401 4.889 4.350 -0.043 -0.164 0.299 22 T C -1.296 173.339 174.700 -0.108 0.000 1.166 22 T CA -2.521 59.541 62.100 -0.065 0.000 1.007 22 T CB 2.575 71.410 68.868 -0.055 0.000 1.219 22 T HN -0.169 8.025 8.240 -0.078 0.000 0.506 23 C N 1.783 121.033 119.300 -0.082 0.000 2.637 23 C HA -0.117 4.252 4.460 -0.152 0.000 0.418 23 C C 1.122 175.989 174.990 -0.206 0.000 1.319 23 C CA -0.419 58.536 59.018 -0.105 0.000 1.949 23 C CB 1.464 29.214 27.740 0.016 0.000 2.639 23 C HN 0.034 8.304 8.230 -0.045 -0.067 0.594 24 A N 6.867 129.414 122.820 -0.455 0.000 2.291 24 A HA -0.035 3.992 4.320 -0.488 0.000 0.220 24 A C -1.334 175.988 177.584 -0.436 0.000 1.262 24 A CA 1.299 52.935 52.037 -0.669 0.000 0.867 24 A CB -0.944 17.248 19.000 -1.347 0.000 0.888 24 A HN 0.140 7.913 8.150 -0.628 0.000 0.487 25 N N -3.279 115.390 118.700 -0.052 0.000 2.804 25 N HA 0.001 4.886 4.740 0.242 0.000 0.250 25 N C 0.837 176.401 175.510 0.091 0.000 1.024 25 N CA 1.593 54.724 53.050 0.135 0.000 0.995 25 N CB 1.720 40.332 38.487 0.209 0.000 1.690 25 N HN -0.701 7.531 8.380 -0.034 0.127 0.515 26 C N -2.885 116.451 119.300 0.060 0.000 2.735 26 C HA 0.395 4.882 4.460 0.044 0.000 0.271 26 C C -0.175 174.825 174.990 0.017 0.000 1.281 26 C CA -0.632 58.410 59.018 0.039 0.000 1.719 26 C CB 1.881 29.643 27.740 0.036 0.000 2.024 26 C HN -0.439 7.832 8.230 0.068 0.000 0.566 27 K N -1.295 119.102 120.400 -0.005 0.000 3.162 27 K HA -0.406 4.068 4.320 -0.049 -0.184 0.268 27 K C -1.057 175.535 176.600 -0.012 0.000 1.062 27 K CA 1.074 57.348 56.287 -0.023 0.000 0.769 27 K CB -3.382 29.109 32.500 -0.014 0.000 1.274 27 K HN -0.031 8.093 8.250 -0.011 0.119 0.478 28 K N -0.622 119.774 120.400 -0.007 0.000 2.138 28 K HA 0.367 4.687 4.320 -0.001 0.000 0.263 28 K C -1.945 174.651 176.600 -0.006 0.000 0.965 28 K CA -3.154 53.133 56.287 -0.001 0.000 0.868 28 K CB 1.461 33.967 32.500 0.011 0.000 1.083 28 K HN -0.410 7.836 8.250 -0.006 0.000 0.443 29 P HA 0.045 4.457 4.420 -0.013 0.000 0.266 29 P C -1.254 176.044 177.300 -0.003 0.000 1.419 29 P CA -0.366 62.730 63.100 -0.007 0.000 1.112 29 P CB -0.468 31.229 31.700 -0.005 0.000 1.438 30 L N 3.949 125.169 121.223 -0.005 0.000 2.530 30 L HA -0.171 4.175 4.340 0.009 0.000 0.273 30 L C 0.206 177.074 176.870 -0.003 0.000 1.141 30 L CA -0.174 54.667 54.840 0.001 0.000 0.905 30 L CB -0.663 41.396 42.059 0.000 0.000 1.202 30 L HN -0.245 7.978 8.230 -0.012 0.000 0.473 31 Q N 4.259 124.059 119.800 0.001 0.000 2.333 31 Q HA -0.175 4.163 4.340 -0.003 0.000 0.299 31 Q C 0.051 176.048 176.000 -0.005 0.000 1.067 31 Q CA 0.272 56.075 55.803 -0.002 0.000 0.943 31 Q CB 1.256 29.995 28.738 0.001 0.000 1.233 31 Q HN 0.219 8.493 8.270 0.005 0.000 0.401 32 K N 2.804 123.200 120.400 -0.007 0.000 2.430 32 K HA -0.298 4.015 4.320 -0.012 0.000 0.280 32 K C 0.261 176.855 176.600 -0.010 0.000 1.063 32 K CA 1.308 57.590 56.287 -0.010 0.000 1.071 32 K CB -0.647 31.848 32.500 -0.010 0.000 0.899 32 K HN 0.356 8.602 8.250 -0.006 0.000 0.473 33 G N 3.386 112.178 108.800 -0.014 0.000 3.031 33 G HA2 -0.308 3.641 3.960 -0.017 0.000 0.198 33 G HA3 -0.308 3.645 3.960 -0.011 0.000 0.198 33 G C -0.431 174.458 174.900 -0.018 0.000 1.242 33 G CA -0.329 44.762 45.100 -0.015 0.000 0.878 33 G HN 0.285 8.565 8.290 -0.016 0.000 0.493 34 Q N 2.147 121.940 119.800 -0.012 0.000 2.354 34 Q HA -0.206 4.130 4.340 -0.008 0.000 0.310 34 Q C 0.117 176.101 176.000 -0.028 0.000 1.104 34 Q CA 1.085 56.882 55.803 -0.009 0.000 0.968 34 Q CB 0.160 28.902 28.738 0.007 0.000 1.251 34 Q HN -0.281 7.984 8.270 -0.007 0.000 0.411 35 T N 3.054 117.580 114.554 -0.045 0.000 2.919 35 T HA -0.126 4.159 4.350 -0.109 0.000 0.302 35 T C -1.259 173.364 174.700 -0.128 0.000 1.031 35 T CA 0.693 62.725 62.100 -0.114 0.000 1.127 35 T CB 0.433 69.196 68.868 -0.175 0.000 0.952 35 T HN 0.071 8.294 8.240 -0.029 0.000 0.540 36 A N 4.128 126.846 122.820 -0.170 0.000 2.374 36 A HA 0.463 4.933 4.320 0.023 -0.136 0.317 36 A C -1.374 176.104 177.584 -0.178 0.000 1.094 36 A CA -1.286 50.698 52.037 -0.088 0.000 0.765 36 A CB 2.868 21.848 19.000 -0.034 0.000 1.268 36 A HN -0.040 8.004 8.150 -0.177 0.000 0.438 37 Y N -0.556 119.805 120.300 0.101 0.000 2.342 37 Y HA 0.073 4.683 4.550 0.100 0.000 0.334 37 Y C -1.267 174.748 175.900 0.191 0.000 1.067 37 Y CA -0.553 57.636 58.100 0.148 0.000 1.128 37 Y CB 2.418 40.989 38.460 0.184 0.000 1.200 37 Y HN -0.087 8.422 8.280 0.382 0.000 0.464 38 Q N 1.450 121.418 119.800 0.279 0.000 2.347 38 Q HA 0.624 5.281 4.340 0.233 -0.177 0.271 38 Q C -0.504 175.628 176.000 0.220 0.000 1.064 38 Q CA -1.409 54.520 55.803 0.210 0.000 0.800 38 Q CB 3.630 32.419 28.738 0.085 0.000 1.304 38 Q HN 0.256 8.668 8.270 0.237 0.000 0.438 39 R N 3.964 124.613 120.500 0.248 0.000 2.583 39 R HA 0.166 4.617 4.340 0.184 0.000 0.268 39 R C 0.131 176.505 176.300 0.124 0.000 1.101 39 R CA -0.484 55.736 56.100 0.200 0.000 1.180 39 R CB 0.974 31.424 30.300 0.251 0.000 1.128 39 R HN 0.429 8.870 8.270 0.286 0.000 0.568 40 K N 1.048 121.507 120.400 0.097 0.000 2.355 40 K HA -0.154 4.200 4.320 0.056 0.000 0.270 40 K C 0.717 177.349 176.600 0.053 0.000 1.003 40 K CA 0.763 57.088 56.287 0.064 0.000 0.957 40 K CB -0.039 32.493 32.500 0.053 0.000 0.939 40 K HN 0.208 8.519 8.250 0.102 0.000 0.482 41 G N 5.353 114.172 108.800 0.033 0.000 2.424 41 G HA2 -0.259 3.707 3.960 0.010 0.000 0.294 41 G HA3 -0.259 3.712 3.960 0.018 0.000 0.294 41 G C -1.349 173.559 174.900 0.013 0.000 0.939 41 G CA 0.847 45.958 45.100 0.018 0.000 1.143 41 G HN 0.519 8.827 8.290 0.030 0.000 0.507 42 S N -0.950 114.755 115.700 0.008 0.000 2.550 42 S HA 0.078 4.513 4.470 -0.058 0.000 0.270 42 S C -1.434 173.130 174.600 -0.061 0.000 1.145 42 S CA -1.015 57.171 58.200 -0.024 0.000 0.852 42 S CB 2.856 66.085 63.200 0.048 0.000 1.119 42 S HN -0.569 7.755 8.310 0.016 -0.005 0.465 43 A N 2.416 125.135 122.820 -0.167 0.000 2.965 43 A HA 0.253 4.526 4.320 -0.079 0.000 0.304 43 A C -1.341 176.153 177.584 -0.151 0.000 1.214 43 A CA -0.336 51.612 52.037 -0.148 0.000 0.977 43 A CB 0.264 19.179 19.000 -0.141 0.000 1.127 43 A HN 0.295 8.283 8.150 -0.270 0.000 0.572 44 H N -0.460 118.534 119.070 -0.126 0.000 2.529 44 H HA 0.336 4.705 4.556 -0.311 0.000 0.348 44 H C -1.839 173.196 175.328 -0.488 0.000 1.079 44 H CA -0.815 55.038 56.048 -0.325 0.000 1.198 44 H CB 2.841 32.386 29.762 -0.362 0.000 1.521 44 H HN -0.580 7.604 8.280 -0.036 0.074 0.514 45 L N 0.794 121.745 121.223 -0.453 0.000 2.365 45 L HA 0.878 5.291 4.340 -0.232 -0.212 0.267 45 L C -0.982 175.401 176.870 -0.812 0.000 1.033 45 L CA -1.569 53.020 54.840 -0.419 0.000 0.802 45 L CB 2.868 44.818 42.059 -0.181 0.000 1.267 45 L HN 0.442 8.444 8.230 -0.381 0.000 0.457 46 F N -6.256 113.710 119.950 0.026 0.000 2.626 46 F HA 0.463 4.951 4.527 -0.065 0.000 0.311 46 F C 0.619 176.479 175.800 0.100 0.000 1.088 46 F CA -0.778 57.231 58.000 0.017 0.000 0.949 46 F CB 3.922 42.931 39.000 0.014 0.000 1.322 46 F HN -0.268 8.098 8.300 0.110 0.000 0.461 47 C N -0.970 118.490 119.300 0.267 0.000 2.492 47 C HA 0.184 4.745 4.460 0.169 0.000 0.279 47 C C -0.153 174.987 174.990 0.250 0.000 1.335 47 C CA -0.882 58.252 59.018 0.194 0.000 1.734 47 C CB 0.908 28.713 27.740 0.109 0.000 2.027 47 C HN 0.084 8.473 8.230 0.266 0.000 0.496 48 S N -3.264 112.528 115.700 0.154 0.000 2.567 48 S HA 0.191 4.686 4.470 0.041 0.000 0.270 48 S C 0.030 174.429 174.600 -0.335 0.000 1.152 48 S CA -1.192 56.984 58.200 -0.041 0.000 0.835 48 S CB 2.923 66.123 63.200 -0.000 0.000 1.115 48 S HN -0.716 7.675 8.310 0.135 0.000 0.459 49 T N 0.345 114.516 114.554 -0.639 0.000 2.620 49 T HA -0.461 3.496 4.350 -0.655 0.000 0.267 49 T C 1.862 176.372 174.700 -0.316 0.000 1.044 49 T CA 3.886 65.661 62.100 -0.542 0.000 1.161 49 T CB -0.472 68.143 68.868 -0.422 0.000 0.862 49 T HN 0.334 8.126 8.240 -0.746 0.000 0.438 50 T N 2.410 116.840 114.554 -0.207 0.000 2.736 50 T HA -0.371 3.906 4.350 -0.121 0.000 0.265 50 T C 2.128 176.742 174.700 -0.143 0.000 1.031 50 T CA 3.370 65.389 62.100 -0.135 0.000 1.155 50 T CB -0.217 68.603 68.868 -0.080 0.000 0.849 50 T HN 0.176 8.299 8.240 -0.194 0.000 0.471 51 C N 0.553 119.751 119.300 -0.170 0.000 2.564 51 C HA -0.013 4.392 4.460 -0.091 0.000 0.281 51 C C 1.660 176.375 174.990 -0.458 0.000 1.314 51 C CA 3.253 62.167 59.018 -0.172 0.000 1.706 51 C CB -0.989 26.734 27.740 -0.028 0.000 2.109 51 C HN -0.073 7.925 8.230 -0.170 0.130 0.502 52 L N 0.786 121.537 121.223 -0.786 0.000 2.085 52 L HA -0.519 2.054 4.340 -2.946 0.000 0.218 52 L C 1.741 178.234 176.870 -0.629 0.000 1.080 52 L CA 3.962 58.047 54.840 -1.259 0.000 0.776 52 L CB -0.312 41.336 42.059 -0.686 0.000 0.891 52 L HN -0.291 7.610 8.230 -0.547 0.000 0.437 53 S N -3.265 112.226 115.700 -0.348 0.000 2.371 53 S HA -0.199 4.179 4.470 -0.153 0.000 0.221 53 S C 1.804 176.336 174.600 -0.113 0.000 1.036 53 S CA 3.009 61.100 58.200 -0.181 0.000 0.965 53 S CB -0.322 62.795 63.200 -0.139 0.000 0.845 53 S HN -0.044 8.047 8.310 -0.342 0.013 0.475 54 S N 3.037 118.676 115.700 -0.103 0.000 2.365 54 S HA -0.273 4.176 4.470 -0.034 0.000 0.225 54 S C 1.660 176.281 174.600 0.036 0.000 1.039 54 S CA 2.660 60.843 58.200 -0.030 0.000 1.033 54 S CB -0.325 62.868 63.200 -0.012 0.000 0.887 54 S HN -0.717 7.445 8.310 -0.144 0.062 0.447 55 F N 0.467 120.343 119.950 -0.124 0.000 2.063 55 F HA -0.298 4.276 4.527 0.028 -0.030 0.298 55 F C 0.529 176.327 175.800 -0.003 0.000 1.109 55 F CA 2.174 60.163 58.000 -0.018 0.000 1.212 55 F CB 0.003 39.044 39.000 0.067 0.000 0.973 55 F HN -0.155 8.169 8.300 0.054 0.009 0.480 56 S N -2.266 113.430 115.700 -0.007 0.000 3.225 56 S HA -0.169 4.246 4.470 -0.092 0.000 0.378 56 S C 0.340 174.863 174.600 -0.128 0.000 1.190 56 S CA 0.644 58.797 58.200 -0.079 0.000 1.104 56 S CB 0.514 63.695 63.200 -0.030 0.000 0.795 56 S HN -0.296 8.053 8.310 0.064 0.000 0.517 57 S N 6.599 122.188 115.700 -0.185 0.000 2.356 57 S HA -0.011 4.381 4.470 -0.130 0.000 0.219 57 S C 0.747 175.296 174.600 -0.085 0.000 1.036 57 S CA 0.878 58.991 58.200 -0.145 0.000 0.965 57 S CB 0.876 63.970 63.200 -0.176 0.000 0.864 57 S HN 0.155 8.326 8.310 -0.231 0.000 0.471 58 G N 2.079 110.836 108.800 -0.072 0.000 2.280 58 G HA2 -0.159 3.780 3.960 -0.036 0.000 0.277 58 G HA3 -0.159 3.776 3.960 -0.041 0.000 0.277 58 G C -2.977 171.902 174.900 -0.035 0.000 1.288 58 G CA -0.520 44.553 45.100 -0.044 0.000 1.075 58 G HN -0.279 7.961 8.290 -0.084 0.000 0.480 59 P HA 0.020 4.431 4.420 -0.016 0.000 0.259 59 P C -1.633 175.654 177.300 -0.021 0.000 1.635 59 P CA 0.091 63.179 63.100 -0.019 0.000 1.199 59 P CB -0.775 30.917 31.700 -0.014 0.000 1.850 60 S N 5.177 120.863 115.700 -0.024 0.000 2.259 60 S HA 0.127 4.585 4.470 -0.019 0.000 0.181 60 S C -0.243 174.347 174.600 -0.017 0.000 1.589 60 S CA -0.059 58.127 58.200 -0.023 0.000 1.234 60 S CB 0.222 63.401 63.200 -0.034 0.000 1.119 60 S HN -0.193 8.075 8.310 -0.026 0.027 0.458 61 S N 2.376 118.070 115.700 -0.011 0.000 3.486 61 S HA -0.209 4.259 4.470 -0.004 0.000 0.371 61 S C -0.109 174.489 174.600 -0.003 0.000 1.001 61 S CA 0.498 58.695 58.200 -0.006 0.000 1.164 61 S CB -0.659 62.539 63.200 -0.004 0.000 0.911 61 S HN 0.354 8.658 8.310 -0.010 0.000 0.472 62 G N 0.000 108.797 108.800 -0.004 0.000 0.000 62 G HA2 0.000 nan 3.960 nan 0.000 0.000 62 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 62 G CA 0.000 45.100 45.100 0.001 0.000 0.000 62 G HN 0.000 8.275 8.290 -0.007 0.011 0.000