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 1wfh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQPS PPQRPNRCTV CRKRVGLTGF MCRCGTTFCG SHRYPEVHGC DATA SEQUENCE TFDFKSAGSG PSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 3.274 118.974 115.700 -0.001 0.000 2.423 2 S HA 0.417 4.886 4.470 -0.001 0.000 0.302 2 S C -0.420 174.179 174.600 -0.001 0.000 1.143 2 S CA 0.329 58.529 58.200 -0.001 0.000 1.080 2 S CB 0.472 63.671 63.200 -0.001 0.000 1.081 2 S HN 0.131 8.441 8.310 -0.001 0.000 0.522 3 S N 3.046 118.745 115.700 -0.001 0.000 2.697 3 S HA 0.166 4.635 4.470 -0.001 0.000 0.289 3 S C 0.421 175.020 174.600 -0.002 0.000 1.149 3 S CA -0.052 58.147 58.200 -0.001 0.000 0.850 3 S CB 1.557 64.756 63.200 -0.001 0.000 1.151 3 S HN -0.028 8.282 8.310 -0.001 0.000 0.491 4 G N -0.155 108.644 108.800 -0.002 0.000 2.647 4 G HA2 0.245 4.204 3.960 -0.002 0.000 0.212 4 G HA3 0.245 4.204 3.960 -0.002 0.000 0.212 4 G C -1.056 173.843 174.900 -0.002 0.000 1.540 4 G CA 0.281 45.380 45.100 -0.002 0.000 0.608 4 G HN 0.358 8.646 8.290 -0.002 0.000 1.094 5 S N 0.018 115.717 115.700 -0.002 0.000 2.579 5 S HA 0.168 4.637 4.470 -0.002 0.000 0.290 5 S C -1.324 173.275 174.600 -0.002 0.000 1.123 5 S CA -0.366 57.833 58.200 -0.002 0.000 0.894 5 S CB 0.949 64.147 63.200 -0.003 0.000 1.095 5 S HN -0.181 8.128 8.310 -0.002 0.000 0.450 6 S N 5.492 121.191 115.700 -0.002 0.000 2.520 6 S HA 0.425 4.894 4.470 -0.002 0.000 0.324 6 S C 0.219 174.818 174.600 -0.002 0.000 1.069 6 S CA -0.555 57.643 58.200 -0.002 0.000 1.121 6 S CB 0.436 63.635 63.200 -0.002 0.000 0.971 6 S HN 0.138 8.447 8.310 -0.002 0.000 0.463 7 G N 5.456 114.254 108.800 -0.002 0.000 2.384 7 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.113 7 G HA3 -0.040 3.918 3.960 -0.003 0.000 0.113 7 G C -2.066 172.833 174.900 -0.003 0.000 1.224 7 G CA 0.037 45.136 45.100 -0.002 0.000 1.126 7 G HN 0.303 8.592 8.290 -0.002 0.000 0.461 8 Q N -0.127 119.671 119.800 -0.003 0.000 2.352 8 Q HA 0.256 4.594 4.340 -0.003 0.000 0.270 8 Q C -2.667 173.330 176.000 -0.004 0.000 1.006 8 Q CA -2.442 53.359 55.803 -0.003 0.000 0.880 8 Q CB 0.710 29.446 28.738 -0.003 0.000 1.392 8 Q HN 0.170 8.438 8.270 -0.003 0.000 0.401 9 P HA 0.186 4.603 4.420 -0.005 0.000 0.252 9 P C -1.334 175.963 177.300 -0.005 0.000 1.694 9 P CA 0.228 63.325 63.100 -0.005 0.000 1.163 9 P CB -0.652 31.046 31.700 -0.004 0.000 1.934 10 S N 3.352 119.049 115.700 -0.006 0.000 2.130 10 S HA 0.283 4.750 4.470 -0.006 0.000 0.165 10 S C -1.875 172.721 174.600 -0.007 0.000 1.677 10 S CA -1.224 56.972 58.200 -0.006 0.000 1.227 10 S CB 0.983 64.180 63.200 -0.006 0.000 1.115 10 S HN -0.292 7.988 8.310 -0.005 0.027 0.452 11 P HA 0.239 4.654 4.420 -0.009 0.000 0.271 11 P C -2.056 175.238 177.300 -0.011 0.000 1.218 11 P CA -1.561 61.533 63.100 -0.009 0.000 0.780 11 P CB -0.215 31.479 31.700 -0.009 0.000 0.901 12 P HA 0.018 4.429 4.420 -0.014 0.000 0.259 12 P C -0.682 176.609 177.300 -0.016 0.000 1.635 12 P CA -0.153 62.938 63.100 -0.014 0.000 1.199 12 P CB -0.544 31.147 31.700 -0.015 0.000 1.850 13 Q N 4.107 123.898 119.800 -0.015 0.000 1.917 13 Q HA -0.242 4.089 4.340 -0.016 0.000 0.205 13 Q C 0.593 176.581 176.000 -0.020 0.000 0.988 13 Q CA 2.374 58.167 55.803 -0.016 0.000 0.851 13 Q CB 0.126 28.855 28.738 -0.015 0.000 0.916 13 Q HN 0.001 8.240 8.270 -0.014 0.022 0.424 14 R N -2.441 118.046 120.500 -0.022 0.000 2.795 14 R HA 0.382 4.705 4.340 -0.028 0.000 0.320 14 R C -2.503 173.780 176.300 -0.028 0.000 1.223 14 R CA -2.038 54.046 56.100 -0.026 0.000 1.305 14 R CB -0.035 30.248 30.300 -0.028 0.000 1.318 14 R HN -0.038 8.221 8.270 -0.020 0.000 0.636 15 P HA 0.034 4.440 4.420 -0.023 0.000 0.271 15 P C -1.368 175.911 177.300 -0.034 0.000 1.226 15 P CA -0.000 63.084 63.100 -0.026 0.000 0.765 15 P CB 0.496 32.183 31.700 -0.023 0.000 0.835 16 N N 4.076 122.755 118.700 -0.035 0.000 2.295 16 N HA 0.212 4.918 4.740 -0.057 0.000 0.293 16 N C -1.666 173.820 175.510 -0.040 0.000 1.040 16 N CA 0.080 53.102 53.050 -0.047 0.000 0.840 16 N CB 3.639 42.094 38.487 -0.052 0.000 1.468 16 N HN 0.248 8.611 8.380 -0.028 0.000 0.478 17 R N 0.945 121.414 120.500 -0.052 0.000 2.575 17 R HA 0.189 4.597 4.340 -0.015 -0.077 0.293 17 R C -0.967 175.301 176.300 -0.053 0.000 0.983 17 R CA -1.265 54.815 56.100 -0.034 0.000 0.887 17 R CB 3.459 33.746 30.300 -0.022 0.000 1.184 17 R HN 0.169 8.396 8.270 -0.071 0.000 0.445 18 C N 5.825 125.122 119.300 -0.005 0.000 2.523 18 C HA -0.066 4.559 4.460 -0.054 -0.197 0.406 18 C C 1.827 176.832 174.990 0.025 0.000 1.449 18 C CA 0.323 59.359 59.018 0.029 0.000 1.588 18 C CB -0.470 27.368 27.740 0.163 0.000 2.514 18 C HN 0.924 9.226 8.230 0.020 -0.059 0.606 19 T N 11.338 125.844 114.554 -0.081 0.000 3.227 19 T HA -0.085 4.253 4.350 -0.020 0.000 0.257 19 T C -0.592 174.225 174.700 0.194 0.000 1.162 19 T CA 3.075 65.170 62.100 -0.009 0.000 1.051 19 T CB -0.123 68.645 68.868 -0.168 0.000 0.953 19 T HN 0.519 8.560 8.240 -0.332 0.000 0.535 20 V N 0.274 120.357 119.914 0.282 0.000 3.013 20 V HA 0.008 4.215 4.120 0.145 0.000 0.238 20 V C -0.152 176.045 176.094 0.172 0.000 1.161 20 V CA 1.946 64.372 62.300 0.210 0.000 1.170 20 V CB 1.713 33.626 31.823 0.150 0.000 0.917 20 V HN -0.509 7.746 8.190 0.305 0.117 0.478 21 C N -5.415 114.035 119.300 0.250 0.000 3.785 21 C HA 0.426 4.974 4.460 0.147 0.000 0.312 21 C C -0.817 174.246 174.990 0.122 0.000 1.566 21 C CA -1.482 57.652 59.018 0.193 0.000 1.837 21 C CB 1.702 29.600 27.740 0.263 0.000 2.826 21 C HN -0.317 8.096 8.230 0.305 0.000 0.667 22 R N 0.009 120.574 120.500 0.109 0.000 3.188 22 R HA -0.432 3.955 4.340 0.042 -0.021 0.247 22 R C -0.802 175.528 176.300 0.050 0.000 0.918 22 R CA 0.697 56.832 56.100 0.058 0.000 0.629 22 R CB -3.250 27.073 30.300 0.038 0.000 1.087 22 R HN 0.486 8.734 8.270 0.138 0.104 0.462 23 K N -3.123 117.313 120.400 0.059 0.000 2.504 23 K HA -0.119 4.223 4.320 0.037 0.000 0.199 23 K C -0.606 176.010 176.600 0.026 0.000 1.028 23 K CA 0.151 56.463 56.287 0.041 0.000 1.164 23 K CB -0.135 32.388 32.500 0.039 0.000 0.877 23 K HN -0.251 8.048 8.250 0.081 0.000 0.508 24 R N -5.720 114.791 120.500 0.019 0.000 3.525 24 R HA -0.417 4.095 4.340 -0.002 -0.173 0.276 24 R C -0.803 175.501 176.300 0.006 0.000 1.116 24 R CA 0.415 56.519 56.100 0.006 0.000 0.745 24 R CB -2.989 27.313 30.300 0.005 0.000 1.185 24 R HN 0.044 8.212 8.270 0.021 0.115 0.454 25 V N -6.324 113.599 119.914 0.015 0.000 3.103 25 V HA -0.369 3.771 4.120 0.033 0.000 0.292 25 V C -0.532 175.563 176.094 0.003 0.000 1.269 25 V CA 1.427 63.741 62.300 0.023 0.000 1.370 25 V CB 0.558 32.406 31.823 0.043 0.000 0.945 25 V HN -0.356 7.834 8.190 0.020 0.012 0.521 26 G N 2.084 110.886 108.800 0.004 0.000 4.328 26 G HA2 -0.075 3.868 3.960 -0.029 0.000 0.133 26 G HA3 -0.075 3.876 3.960 -0.015 0.000 0.133 26 G C 1.494 176.381 174.900 -0.022 0.000 1.397 26 G CA 0.777 45.867 45.100 -0.017 0.000 1.001 26 G HN -0.223 8.079 8.290 0.020 0.000 0.325 27 L N 0.685 121.903 121.223 -0.009 0.000 2.034 27 L HA -0.195 4.134 4.340 -0.018 0.000 0.217 27 L C 1.177 178.037 176.870 -0.017 0.000 1.077 27 L CA 2.321 57.155 54.840 -0.010 0.000 0.769 27 L CB 0.049 42.110 42.059 0.004 0.000 0.890 27 L HN 0.149 8.378 8.230 -0.002 0.000 0.435 28 T N -3.243 111.317 114.554 0.010 0.000 3.487 28 T HA 0.079 4.391 4.350 -0.063 0.000 0.287 28 T C -1.030 173.714 174.700 0.073 0.000 1.004 28 T CA -0.871 61.243 62.100 0.024 0.000 0.977 28 T CB -0.313 68.626 68.868 0.118 0.000 1.180 28 T HN -0.404 7.852 8.240 0.028 0.000 0.490 29 G N -0.228 108.576 108.800 0.006 0.000 2.594 29 G HA2 -0.014 4.068 3.960 0.203 0.000 0.243 29 G HA3 -0.014 3.958 3.960 0.021 0.000 0.243 29 G C -0.941 173.940 174.900 -0.031 0.000 1.229 29 G CA 0.084 45.228 45.100 0.074 0.000 0.843 29 G HN -0.779 7.368 8.290 -0.030 0.125 0.578 30 F N 1.393 121.358 119.950 0.024 0.000 2.499 30 F HA 0.207 4.747 4.527 0.021 0.000 0.333 30 F C -1.050 174.784 175.800 0.056 0.000 1.138 30 F CA -1.121 56.903 58.000 0.040 0.000 0.945 30 F CB 3.551 42.581 39.000 0.049 0.000 1.181 30 F HN 0.217 8.726 8.300 0.348 0.000 0.435 31 M N 7.771 127.442 119.600 0.118 0.000 2.319 31 M HA 0.349 5.021 4.480 0.015 -0.182 0.343 31 M C -0.647 175.749 176.300 0.160 0.000 1.364 31 M CA -0.518 54.825 55.300 0.072 0.000 1.292 31 M CB -0.105 32.495 32.600 0.001 0.000 1.432 31 M HN 0.270 8.575 8.290 0.025 0.000 0.448 32 C N 6.149 125.601 119.300 0.254 0.000 2.867 32 C HA -0.171 4.489 4.460 0.333 0.000 0.385 32 C C 1.788 176.924 174.990 0.243 0.000 1.270 32 C CA 1.202 60.419 59.018 0.333 0.000 2.000 32 C CB 1.046 29.105 27.740 0.531 0.000 2.664 32 C HN 0.162 8.545 8.230 0.256 0.000 0.730 33 R N 1.727 122.393 120.500 0.276 0.000 2.073 33 R HA -0.209 4.260 4.340 0.215 0.000 0.229 33 R C 0.442 176.925 176.300 0.304 0.000 1.120 33 R CA 2.233 58.501 56.100 0.280 0.000 0.967 33 R CB -0.968 29.516 30.300 0.306 0.000 0.862 33 R HN 0.475 8.924 8.270 0.299 0.000 0.436 34 C N -4.794 114.717 119.300 0.352 0.000 2.398 34 C HA -0.121 4.318 4.460 -0.035 0.000 0.279 34 C C 0.816 175.811 174.990 0.008 0.000 1.250 34 C CA -0.492 58.619 59.018 0.156 0.000 1.786 34 C CB -0.841 27.044 27.740 0.242 0.000 2.018 34 C HN -0.064 8.414 8.230 0.414 0.000 0.494 35 G N 0.839 109.676 108.800 0.061 0.000 2.247 35 G HA2 -0.133 3.830 3.960 0.005 0.000 0.111 35 G HA3 -0.133 3.804 3.960 -0.038 0.000 0.111 35 G C -1.472 173.396 174.900 -0.054 0.000 1.045 35 G CA -0.653 44.443 45.100 -0.007 0.000 0.715 35 G HN -0.215 8.129 8.290 0.130 0.025 0.485 36 T N -3.362 111.144 114.554 -0.080 0.000 2.865 36 T HA 0.225 4.415 4.350 -0.266 0.000 0.294 36 T C -1.658 172.767 174.700 -0.457 0.000 1.119 36 T CA -2.465 59.449 62.100 -0.311 0.000 1.007 36 T CB 2.979 71.574 68.868 -0.455 0.000 1.225 36 T HN -0.787 7.461 8.240 0.012 0.000 0.515 37 T N 2.662 116.796 114.554 -0.700 0.000 2.807 37 T HA 0.510 4.854 4.350 -0.281 -0.163 0.279 37 T C -1.502 172.720 174.700 -0.796 0.000 0.993 37 T CA -0.393 61.398 62.100 -0.514 0.000 0.970 37 T CB 1.645 70.363 68.868 -0.250 0.000 0.950 37 T HN 0.122 7.931 8.240 -0.718 0.000 0.441 38 F N 2.785 122.761 119.950 0.044 0.000 2.691 38 F HA 0.511 5.079 4.527 0.069 0.000 0.334 38 F C -1.204 174.665 175.800 0.116 0.000 1.107 38 F CA -1.702 56.344 58.000 0.077 0.000 0.991 38 F CB 4.688 43.740 39.000 0.087 0.000 1.400 38 F HN 0.678 8.923 8.300 0.086 0.107 0.503 39 C N -2.432 117.056 119.300 0.313 0.000 2.351 39 C HA 0.488 5.056 4.460 0.179 0.000 0.359 39 C C 1.899 176.934 174.990 0.075 0.000 1.193 39 C CA -1.874 57.237 59.018 0.155 0.000 2.270 39 C CB 2.042 29.803 27.740 0.036 0.000 2.369 39 C HN 0.326 8.798 8.230 0.403 0.000 0.553 40 G N 0.364 109.189 108.800 0.041 0.000 2.532 40 G HA2 -0.414 3.318 3.960 -0.380 0.000 0.222 40 G HA3 -0.414 3.508 3.960 -0.064 0.000 0.222 40 G C 0.054 174.860 174.900 -0.157 0.000 1.102 40 G CA 2.448 47.468 45.100 -0.134 0.000 0.742 40 G HN 0.580 8.936 8.290 0.109 0.000 0.577 41 S N -1.581 114.050 115.700 -0.115 0.000 2.456 41 S HA -0.003 4.455 4.470 -0.019 0.000 0.224 41 S C 0.738 175.352 174.600 0.024 0.000 1.035 41 S CA 0.975 59.109 58.200 -0.109 0.000 0.940 41 S CB 0.709 63.749 63.200 -0.267 0.000 0.799 41 S HN -0.114 8.062 8.310 -0.117 0.064 0.508 42 H N -0.793 118.321 119.070 0.072 0.000 2.469 42 H HA 0.353 4.950 4.556 0.069 0.000 0.286 42 H C 0.229 175.573 175.328 0.028 0.000 1.106 42 H CA -1.008 55.084 56.048 0.073 0.000 1.055 42 H CB 0.480 30.317 29.762 0.125 0.000 1.618 42 H HN -0.015 8.128 8.280 -0.020 0.125 0.559 43 R N -0.849 119.669 120.500 0.030 0.000 2.148 43 R HA -0.153 4.320 4.340 0.222 0.000 0.223 43 R C -0.952 175.277 176.300 -0.118 0.000 1.088 43 R CA 1.436 57.495 56.100 -0.068 0.000 0.985 43 R CB -0.047 29.950 30.300 -0.504 0.000 0.880 43 R HN -0.678 7.480 8.270 -0.061 0.075 0.451 44 Y N -0.951 119.321 120.300 -0.046 0.000 2.480 44 Y HA -0.108 4.402 4.550 -0.066 0.000 0.338 44 Y C -0.463 175.282 175.900 -0.258 0.000 1.220 44 Y CA -1.575 56.464 58.100 -0.100 0.000 1.430 44 Y CB -0.667 37.727 38.460 -0.111 0.000 1.311 44 Y HN -0.544 7.670 8.280 -0.065 0.027 0.575 45 P HA -0.170 3.552 4.420 -1.164 0.000 0.216 45 P C 1.215 178.149 177.300 -0.609 0.000 1.153 45 P CA 2.156 64.929 63.100 -0.546 0.000 0.844 45 P CB 0.489 32.106 31.700 -0.139 0.000 0.787 46 E N -0.497 119.542 120.200 -0.268 0.000 2.118 46 E HA -0.260 3.976 4.350 -0.190 0.000 0.195 46 E C 2.270 178.734 176.600 -0.227 0.000 0.992 46 E CA 2.921 59.197 56.400 -0.207 0.000 0.804 46 E CB -1.500 28.116 29.700 -0.140 0.000 0.741 46 E HN 0.489 8.762 8.360 -0.146 0.000 0.458 47 V N 2.406 122.193 119.914 -0.213 0.000 2.287 47 V HA -0.374 3.676 4.120 -0.116 0.000 0.248 47 V C 1.103 177.070 176.094 -0.210 0.000 1.053 47 V CA 2.552 64.758 62.300 -0.157 0.000 1.027 47 V CB -0.161 31.645 31.823 -0.029 0.000 0.646 47 V HN 0.008 8.087 8.190 -0.167 0.011 0.447 48 H N -3.943 114.965 119.070 -0.271 0.000 2.550 48 H HA 0.234 4.671 4.556 -0.198 0.000 0.304 48 H C 0.480 175.734 175.328 -0.124 0.000 1.086 48 H CA -1.600 54.288 56.048 -0.268 0.000 1.089 48 H CB -1.062 28.346 29.762 -0.590 0.000 1.528 48 H HN -0.760 7.092 8.280 -0.714 0.000 0.539 49 G N 0.851 109.520 108.800 -0.220 0.000 2.247 49 G HA2 -0.535 3.345 3.960 -0.134 0.000 0.265 49 G HA3 -0.535 3.404 3.960 -0.036 0.000 0.265 49 G C -0.414 174.464 174.900 -0.036 0.000 0.861 49 G CA 0.888 45.920 45.100 -0.112 0.000 1.289 49 G HN -0.513 7.440 8.290 -0.245 0.191 0.403 50 C N 0.828 120.030 119.300 -0.164 0.000 2.409 50 C HA -0.174 4.473 4.460 0.312 0.000 0.398 50 C C 0.847 175.938 174.990 0.167 0.000 1.507 50 C CA 0.752 59.821 59.018 0.086 0.000 1.460 50 C CB -0.534 27.241 27.740 0.058 0.000 2.472 50 C HN -0.027 7.857 8.230 -0.376 0.121 0.614 51 T N 6.709 121.399 114.554 0.226 0.000 3.268 51 T HA 0.069 4.534 4.350 0.192 0.000 0.258 51 T C -0.773 174.078 174.700 0.253 0.000 0.966 51 T CA -2.376 59.844 62.100 0.200 0.000 0.952 51 T CB -0.459 68.490 68.868 0.135 0.000 1.132 51 T HN 0.048 8.450 8.240 0.271 0.000 0.536 52 F N 3.335 123.392 119.950 0.179 0.000 2.417 52 F HA -0.292 4.341 4.527 0.178 0.000 0.412 52 F C -0.640 175.319 175.800 0.264 0.000 0.964 52 F CA 1.019 59.143 58.000 0.207 0.000 1.081 52 F CB 0.398 39.517 39.000 0.197 0.000 0.909 52 F HN -0.585 7.899 8.300 0.430 0.075 0.522 53 D N 7.467 127.822 120.400 -0.075 0.000 2.365 53 D HA 0.001 4.617 4.640 -0.040 0.000 0.237 53 D C -0.944 175.340 176.300 -0.028 0.000 1.190 53 D CA 0.368 54.327 54.000 -0.069 0.000 0.867 53 D CB -0.050 40.668 40.800 -0.137 0.000 1.050 53 D HN -0.031 8.159 8.370 -0.300 0.000 0.491 54 F N 0.926 120.967 119.950 0.151 0.000 2.457 54 F HA 0.342 4.981 4.527 0.186 0.000 0.330 54 F C -0.336 175.526 175.800 0.103 0.000 1.069 54 F CA -1.916 56.210 58.000 0.210 0.000 1.009 54 F CB 1.297 40.503 39.000 0.343 0.000 1.276 54 F HN -0.589 7.508 8.300 -0.338 0.000 0.492 55 K N -3.044 117.497 120.400 0.235 0.000 3.010 55 K HA -0.430 3.957 4.320 0.113 0.000 0.255 55 K C -1.135 175.451 176.600 -0.024 0.000 0.929 55 K CA 1.292 57.641 56.287 0.103 0.000 0.687 55 K CB -2.121 30.468 32.500 0.147 0.000 1.304 55 K HN 0.448 8.908 8.250 0.349 0.000 0.479 56 S N -0.969 114.705 115.700 -0.042 0.000 2.525 56 S HA 0.061 4.484 4.470 -0.078 0.000 0.242 56 S C -1.060 173.515 174.600 -0.041 0.000 1.164 56 S CA 0.037 58.193 58.200 -0.073 0.000 1.154 56 S CB 0.683 63.812 63.200 -0.119 0.000 0.875 56 S HN -0.045 8.241 8.310 -0.005 0.021 0.482 57 A N 0.575 123.385 122.820 -0.016 0.000 2.500 57 A HA 0.119 4.428 4.320 -0.017 0.000 0.291 57 A C -0.523 177.063 177.584 0.002 0.000 1.048 57 A CA 0.537 52.568 52.037 -0.010 0.000 0.791 57 A CB 0.940 19.935 19.000 -0.008 0.000 1.309 57 A HN -0.434 7.646 8.150 -0.005 0.067 0.397 58 G N 1.192 109.992 108.800 -0.001 0.000 4.912 58 G HA2 0.186 4.152 3.960 0.009 0.000 0.307 58 G HA3 0.186 4.147 3.960 0.002 0.000 0.307 58 G C -1.255 173.647 174.900 0.003 0.000 1.381 58 G CA 0.081 45.183 45.100 0.004 0.000 1.057 58 G HN -0.003 8.283 8.290 -0.007 0.000 0.593 59 S N -0.158 115.544 115.700 0.003 0.000 2.596 59 S HA 0.136 4.607 4.470 0.003 0.000 0.270 59 S C 0.221 174.824 174.600 0.004 0.000 1.155 59 S CA -0.354 57.848 58.200 0.002 0.000 0.827 59 S CB 1.554 64.753 63.200 -0.002 0.000 1.130 59 S HN -0.327 7.985 8.310 0.005 0.000 0.467 60 G N 0.823 109.625 108.800 0.004 0.000 2.825 60 G HA2 -0.120 3.842 3.960 0.004 0.000 0.684 60 G HA3 -0.120 3.842 3.960 0.004 0.000 0.684 60 G C -2.473 172.432 174.900 0.008 0.000 1.528 60 G CA -0.805 44.298 45.100 0.005 0.000 0.963 60 G HN -0.004 8.288 8.290 0.003 0.000 0.577 61 P HA 0.126 4.552 4.420 0.011 0.000 0.271 61 P C -0.677 176.631 177.300 0.014 0.000 1.220 61 P CA -0.371 62.735 63.100 0.011 0.000 0.768 61 P CB 0.778 32.484 31.700 0.009 0.000 0.848 62 S N 3.001 118.711 115.700 0.017 0.000 2.606 62 S HA -0.021 4.464 4.470 0.025 0.000 0.257 62 S C 0.082 174.695 174.600 0.022 0.000 1.327 62 S CA 0.593 58.806 58.200 0.022 0.000 0.984 62 S CB 0.420 63.634 63.200 0.025 0.000 0.941 62 S HN 0.041 8.360 8.310 0.016 0.000 0.576 63 S N -1.817 113.899 115.700 0.026 0.000 2.627 63 S HA 0.441 4.923 4.470 0.021 0.000 0.268 63 S C -1.968 172.650 174.600 0.029 0.000 1.130 63 S CA -0.244 57.971 58.200 0.024 0.000 0.819 63 S CB 1.360 64.573 63.200 0.022 0.000 1.100 63 S HN 0.447 8.776 8.310 0.031 0.000 0.465 64 G N 0.000 108.815 108.800 0.026 0.000 5.446 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 64 G CA 0.000 45.116 45.100 0.027 0.000 0.502 64 G HN 0.000 8.303 8.290 0.022 0.000 0.925