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 2yqk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIEK CWTEDEVKRF VKGLRQYGKN FFRIRKELLP NKETGELITF DATA SEQUENCE YYYWKKTSGP SSG 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 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 3.146 118.845 115.700 -0.000 0.000 2.409 2 S HA 0.194 4.664 4.470 -0.001 0.000 0.308 2 S C -0.494 174.106 174.600 -0.000 0.000 1.080 2 S CA -0.312 57.887 58.200 -0.001 0.000 1.081 2 S CB 0.099 63.299 63.200 -0.000 0.000 1.009 2 S HN -0.144 8.166 8.310 -0.000 0.000 0.502 3 S N 5.285 120.984 115.700 -0.001 0.000 2.593 3 S HA 0.286 4.756 4.470 -0.000 0.000 0.297 3 S C -0.536 174.064 174.600 -0.001 0.000 1.112 3 S CA -0.112 58.088 58.200 -0.001 0.000 1.043 3 S CB 1.032 64.231 63.200 -0.000 0.000 1.054 3 S HN 0.277 8.587 8.310 -0.001 0.000 0.516 4 G N 2.331 111.131 108.800 -0.001 0.000 2.818 4 G HA2 0.283 4.242 3.960 -0.001 0.000 0.286 4 G HA3 0.283 4.242 3.960 -0.001 0.000 0.286 4 G C -1.740 173.160 174.900 -0.001 0.000 1.364 4 G CA 0.143 45.242 45.100 -0.001 0.000 0.938 4 G HN 0.138 8.428 8.290 -0.000 0.000 0.490 5 S N -2.020 113.679 115.700 -0.001 0.000 2.806 5 S HA 0.246 4.716 4.470 -0.000 0.000 0.306 5 S C -1.523 173.077 174.600 -0.001 0.000 1.167 5 S CA -0.304 57.896 58.200 -0.001 0.000 0.847 5 S CB 0.895 64.094 63.200 -0.001 0.000 1.216 5 S HN -0.226 8.083 8.310 -0.001 0.000 0.532 6 S N -0.423 115.276 115.700 -0.000 0.000 2.570 6 S HA 0.645 5.114 4.470 -0.001 0.000 0.286 6 S C -1.606 172.994 174.600 0.001 0.000 1.143 6 S CA -0.461 57.739 58.200 0.000 0.000 0.921 6 S CB 0.479 63.680 63.200 0.002 0.000 1.108 6 S HN 0.487 8.797 8.310 0.000 0.000 0.456 7 G N 4.409 113.209 108.800 0.001 0.000 3.100 7 G HA2 0.251 4.212 3.960 0.002 0.000 0.174 7 G HA3 0.251 4.211 3.960 0.000 0.000 0.174 7 G C -1.851 173.050 174.900 0.002 0.000 1.136 7 G CA -0.198 44.903 45.100 0.001 0.000 0.881 7 G HN -0.049 8.241 8.290 -0.000 0.000 0.616 8 I N 2.233 122.803 120.570 0.001 0.000 2.347 8 I HA 0.036 4.209 4.170 0.005 0.000 0.294 8 I C -0.181 175.935 176.117 -0.001 0.000 1.090 8 I CA 0.715 62.017 61.300 0.002 0.000 1.314 8 I CB 0.275 38.276 38.000 0.001 0.000 1.423 8 I HN -0.013 8.197 8.210 -0.000 0.000 0.503 9 E N 8.313 128.513 120.200 0.001 0.000 2.239 9 E HA 0.287 4.632 4.350 -0.008 0.000 0.261 9 E C -0.999 175.599 176.600 -0.003 0.000 1.016 9 E CA -1.026 55.372 56.400 -0.003 0.000 0.882 9 E CB 1.941 31.641 29.700 -0.001 0.000 1.190 9 E HN 0.143 8.506 8.360 0.005 0.000 0.415 10 K N 0.313 120.705 120.400 -0.012 0.000 2.371 10 K HA 0.176 4.494 4.320 -0.003 0.000 0.251 10 K C -1.014 175.572 176.600 -0.024 0.000 0.934 10 K CA -0.411 55.864 56.287 -0.019 0.000 0.798 10 K CB 1.012 33.487 32.500 -0.043 0.000 1.204 10 K HN 0.392 8.631 8.250 -0.018 0.000 0.427 11 C N 0.992 120.291 119.300 -0.001 0.000 3.003 11 C HA 0.207 4.646 4.460 -0.035 0.000 0.499 11 C C -1.377 173.578 174.990 -0.059 0.000 1.327 11 C CA -0.458 58.579 59.018 0.032 0.000 2.544 11 C CB 1.802 29.641 27.740 0.165 0.000 3.143 11 C HN 0.386 8.627 8.230 0.019 0.000 0.510 12 W N -1.051 120.176 121.300 -0.122 0.000 3.274 12 W HA 0.270 4.978 4.660 -0.209 -0.173 0.327 12 W C -0.242 176.202 176.519 -0.125 0.000 1.172 12 W CA -0.963 56.268 57.345 -0.190 0.000 1.217 12 W CB 3.023 32.278 29.460 -0.342 0.000 1.376 12 W HN -0.720 7.571 8.180 0.184 0.000 0.507 13 T N 0.661 115.251 114.554 0.059 0.000 2.849 13 T HA 0.212 4.589 4.350 0.045 0.000 0.276 13 T C 0.785 175.536 174.700 0.086 0.000 0.971 13 T CA -1.466 60.660 62.100 0.043 0.000 0.949 13 T CB 2.300 71.157 68.868 -0.017 0.000 1.093 13 T HN 0.082 8.593 8.240 -0.036 -0.292 0.545 14 E N 0.980 121.218 120.200 0.064 0.000 2.072 14 E HA -0.224 4.180 4.350 0.090 0.000 0.190 14 E C 2.074 178.718 176.600 0.073 0.000 0.982 14 E CA 3.587 60.031 56.400 0.073 0.000 0.803 14 E CB -0.361 29.373 29.700 0.057 0.000 0.755 14 E HN 0.635 9.022 8.360 0.045 0.000 0.453 15 D N -0.652 119.779 120.400 0.053 0.000 2.097 15 D HA -0.256 4.416 4.640 0.053 0.000 0.195 15 D C 2.351 178.697 176.300 0.076 0.000 0.989 15 D CA 3.784 57.814 54.000 0.050 0.000 0.827 15 D CB -0.413 40.401 40.800 0.024 0.000 0.966 15 D HN 0.237 8.630 8.370 0.038 0.000 0.456 16 E N -0.058 120.190 120.200 0.081 0.000 2.058 16 E HA -0.375 4.045 4.350 0.118 0.000 0.194 16 E C 2.550 179.291 176.600 0.234 0.000 0.997 16 E CA 2.887 59.378 56.400 0.152 0.000 0.801 16 E CB -0.035 29.726 29.700 0.101 0.000 0.746 16 E HN -0.759 7.631 8.360 0.049 0.000 0.450 17 V N 0.070 120.085 119.914 0.169 0.000 2.255 17 V HA -0.519 3.562 4.120 -0.065 0.000 0.247 17 V C 1.547 177.738 176.094 0.162 0.000 1.051 17 V CA 4.558 66.913 62.300 0.090 0.000 1.018 17 V CB -0.584 31.296 31.823 0.096 0.000 0.641 17 V HN -0.540 7.750 8.190 0.166 0.000 0.445 18 K N -0.566 119.911 120.400 0.128 0.000 2.020 18 K HA -0.450 3.930 4.320 0.102 0.000 0.212 18 K C 2.381 179.045 176.600 0.106 0.000 1.050 18 K CA 3.896 60.246 56.287 0.105 0.000 0.929 18 K CB -0.263 32.284 32.500 0.079 0.000 0.714 18 K HN -0.186 8.133 8.250 0.114 0.000 0.443 19 R N -2.038 118.532 120.500 0.117 0.000 2.083 19 R HA -0.347 4.038 4.340 0.076 0.000 0.237 19 R C 2.293 178.667 176.300 0.123 0.000 1.137 19 R CA 3.291 59.456 56.100 0.108 0.000 0.951 19 R CB -0.124 30.242 30.300 0.109 0.000 0.851 19 R HN -0.290 8.051 8.270 0.117 0.000 0.434 20 F N 1.305 121.269 119.950 0.023 0.000 2.043 20 F HA -0.419 4.119 4.527 0.019 0.000 0.297 20 F C 1.623 177.386 175.800 -0.061 0.000 1.121 20 F CA 3.580 61.571 58.000 -0.014 0.000 1.199 20 F CB 0.014 38.970 39.000 -0.073 0.000 0.968 20 F HN 0.063 8.547 8.300 0.307 0.000 0.478 21 V N -0.890 119.048 119.914 0.041 0.000 2.287 21 V HA -0.623 3.305 4.120 -0.320 0.000 0.248 21 V C 1.869 177.883 176.094 -0.133 0.000 1.053 21 V CA 4.362 66.585 62.300 -0.128 0.000 1.027 21 V CB -0.887 30.928 31.823 -0.013 0.000 0.646 21 V HN 0.103 8.439 8.190 0.243 0.000 0.447 22 K N -0.178 120.194 120.400 -0.046 0.000 2.113 22 K HA -0.374 3.924 4.320 -0.037 0.000 0.208 22 K C 2.622 179.191 176.600 -0.052 0.000 1.047 22 K CA 3.622 59.888 56.287 -0.035 0.000 0.928 22 K CB -0.320 32.181 32.500 0.002 0.000 0.716 22 K HN 0.081 8.332 8.250 0.002 0.000 0.446 23 G N -1.715 107.058 108.800 -0.046 0.000 2.394 23 G HA2 -0.186 3.878 3.960 0.175 0.000 0.215 23 G HA3 -0.186 3.810 3.960 0.060 0.000 0.215 23 G C 1.137 176.018 174.900 -0.032 0.000 1.165 23 G CA 1.646 46.775 45.100 0.049 0.000 0.784 23 G HN 0.192 8.343 8.290 -0.064 0.100 0.535 24 L N 1.494 122.566 121.223 -0.251 0.000 2.201 24 L HA -0.053 4.298 4.340 -0.228 -0.148 0.212 24 L C 1.564 178.340 176.870 -0.158 0.000 1.105 24 L CA 1.659 56.327 54.840 -0.286 0.000 0.775 24 L CB -0.204 41.527 42.059 -0.547 0.000 0.913 24 L HN -0.004 7.926 8.230 -0.376 0.075 0.440 25 R N -2.100 118.325 120.500 -0.126 0.000 2.112 25 R HA -0.121 4.186 4.340 -0.055 0.000 0.216 25 R C 2.051 178.299 176.300 -0.087 0.000 1.080 25 R CA 2.429 58.483 56.100 -0.076 0.000 0.996 25 R CB -0.016 30.253 30.300 -0.052 0.000 0.902 25 R HN 0.047 8.203 8.270 -0.143 0.028 0.449 26 Q N -2.028 117.699 119.800 -0.123 0.000 1.994 26 Q HA -0.196 4.030 4.340 -0.190 0.000 0.198 26 Q C 1.786 177.621 176.000 -0.275 0.000 0.976 26 Q CA 2.629 58.295 55.803 -0.229 0.000 0.828 26 Q CB 0.665 29.200 28.738 -0.338 0.000 0.894 26 Q HN -0.223 7.877 8.270 -0.106 0.106 0.432 27 Y N -2.950 117.298 120.300 -0.086 0.000 2.170 27 Y HA -0.183 4.324 4.550 -0.072 0.000 0.280 27 Y C 1.069 176.898 175.900 -0.117 0.000 1.097 27 Y CA 1.257 59.302 58.100 -0.092 0.000 1.087 27 Y CB 0.990 39.393 38.460 -0.095 0.000 1.016 27 Y HN -0.146 8.016 8.280 -0.021 0.105 0.485 28 G N -4.059 104.753 108.800 0.021 0.000 2.130 28 G HA2 -0.186 3.906 3.960 -0.111 0.000 0.151 28 G HA3 -0.186 3.729 3.960 -0.075 0.000 0.151 28 G C -1.564 173.174 174.900 -0.270 0.000 1.173 28 G CA -0.484 44.553 45.100 -0.104 0.000 1.278 28 G HN -0.603 7.720 8.290 0.055 0.000 0.479 29 K N 3.563 123.792 120.400 -0.285 0.000 2.184 29 K HA 0.117 3.940 4.320 -0.828 0.000 0.259 29 K C -1.125 175.211 176.600 -0.440 0.000 1.119 29 K CA -1.042 54.955 56.287 -0.483 0.000 0.991 29 K CB -1.452 30.875 32.500 -0.288 0.000 1.522 29 K HN 0.258 8.402 8.250 -0.175 0.000 0.405 30 N N 2.691 121.039 118.700 -0.587 0.000 2.776 30 N HA 0.020 4.621 4.740 -0.232 0.000 0.215 30 N C -0.163 175.223 175.510 -0.207 0.000 1.347 30 N CA 0.306 53.170 53.050 -0.311 0.000 1.323 30 N CB 0.087 38.460 38.487 -0.189 0.000 1.547 30 N HN -0.393 7.461 8.380 -0.877 0.000 0.582 31 F N -0.234 119.684 119.950 -0.053 0.000 2.192 31 F HA -0.373 4.099 4.527 -0.091 0.000 0.301 31 F C 1.813 177.614 175.800 0.002 0.000 1.079 31 F CA 2.197 60.166 58.000 -0.051 0.000 1.303 31 F CB -0.726 38.255 39.000 -0.032 0.000 1.024 31 F HN -0.026 7.679 8.300 -0.991 0.000 0.494 32 F N -0.456 119.541 119.950 0.079 0.000 2.120 32 F HA -0.427 4.144 4.527 0.074 0.000 0.300 32 F C 1.950 177.737 175.800 -0.021 0.000 1.095 32 F CA 3.800 61.820 58.000 0.034 0.000 1.249 32 F CB -0.128 38.871 39.000 -0.001 0.000 0.995 32 F HN -0.073 8.343 8.300 0.245 0.031 0.480 33 R N -2.261 118.323 120.500 0.140 0.000 2.105 33 R HA -0.217 4.141 4.340 0.029 0.000 0.214 33 R C 2.217 178.440 176.300 -0.129 0.000 1.091 33 R CA 2.335 58.416 56.100 -0.032 0.000 1.007 33 R CB 0.481 30.686 30.300 -0.159 0.000 0.912 33 R HN -0.464 7.900 8.270 0.097 -0.035 0.450 34 I N 0.340 120.798 120.570 -0.187 0.000 2.194 34 I HA -0.630 3.312 4.170 -0.381 0.000 0.246 34 I C 1.702 177.811 176.117 -0.014 0.000 1.093 34 I CA 4.168 65.359 61.300 -0.181 0.000 1.355 34 I CB -0.223 37.738 38.000 -0.065 0.000 1.046 34 I HN 0.371 8.484 8.210 -0.161 0.000 0.413 35 R N -1.312 119.223 120.500 0.058 0.000 2.090 35 R HA -0.287 4.107 4.340 0.090 0.000 0.228 35 R C 1.209 177.536 176.300 0.044 0.000 1.110 35 R CA 2.901 59.046 56.100 0.075 0.000 0.973 35 R CB -0.199 30.154 30.300 0.088 0.000 0.869 35 R HN 0.090 8.288 8.270 0.086 0.124 0.440 36 K N -2.987 117.438 120.400 0.042 0.000 2.209 36 K HA -0.175 4.169 4.320 0.040 0.000 0.204 36 K C 1.492 178.101 176.600 0.015 0.000 1.048 36 K CA 2.343 58.651 56.287 0.036 0.000 0.940 36 K CB -0.076 32.454 32.500 0.050 0.000 0.729 36 K HN -0.457 7.741 8.250 0.054 0.085 0.451 37 E N -3.531 116.669 120.200 0.001 0.000 2.340 37 E HA -0.028 4.332 4.350 0.016 0.000 0.198 37 E C 1.182 177.803 176.600 0.034 0.000 0.961 37 E CA 1.196 57.603 56.400 0.013 0.000 0.905 37 E CB 0.739 30.441 29.700 0.004 0.000 0.884 37 E HN -0.458 7.750 8.360 -0.014 0.143 0.491 38 L N -1.335 119.913 121.223 0.041 0.000 2.117 38 L HA -0.069 4.307 4.340 0.059 0.000 0.200 38 L C 0.037 176.931 176.870 0.040 0.000 1.110 38 L CA 1.989 56.864 54.840 0.058 0.000 0.774 38 L CB 1.154 43.266 42.059 0.087 0.000 0.934 38 L HN -0.222 7.835 8.230 0.033 0.192 0.456 39 L N -5.097 116.151 121.223 0.041 0.000 2.599 39 L HA 0.446 4.778 4.340 -0.013 0.000 0.241 39 L C -1.112 175.754 176.870 -0.007 0.000 1.207 39 L CA -2.888 51.953 54.840 0.002 0.000 0.987 39 L CB 0.036 42.084 42.059 -0.019 0.000 1.318 39 L HN -0.147 8.120 8.230 0.061 0.000 0.458 40 P HA -0.039 4.420 4.420 0.012 -0.031 0.226 40 P C 0.056 177.346 177.300 -0.017 0.000 1.153 40 P CA 1.759 64.859 63.100 0.001 0.000 0.777 40 P CB 0.374 32.078 31.700 0.007 0.000 0.794 41 N N -4.090 114.588 118.700 -0.036 0.000 2.376 41 N HA -0.061 4.656 4.740 -0.038 0.000 0.177 41 N C 0.105 175.570 175.510 -0.075 0.000 1.024 41 N CA 0.694 53.714 53.050 -0.051 0.000 0.893 41 N CB 0.242 38.693 38.487 -0.059 0.000 0.980 41 N HN 0.186 8.491 8.380 -0.038 0.052 0.439 42 K N 0.099 120.441 120.400 -0.096 0.000 2.273 42 K HA 0.076 4.302 4.320 -0.156 0.000 0.240 42 K C -0.895 175.655 176.600 -0.084 0.000 1.056 42 K CA -0.624 55.582 56.287 -0.134 0.000 0.910 42 K CB 0.525 32.901 32.500 -0.207 0.000 1.196 42 K HN -0.707 7.386 8.250 -0.085 0.106 0.509 43 E N -1.168 118.981 120.200 -0.084 0.000 2.195 43 E HA 0.238 4.561 4.350 -0.045 0.000 0.271 43 E C 0.987 177.574 176.600 -0.021 0.000 0.923 43 E CA -1.041 55.331 56.400 -0.047 0.000 0.790 43 E CB 2.233 31.908 29.700 -0.041 0.000 1.155 43 E HN 0.120 8.407 8.360 -0.121 0.000 0.402 44 T N 1.300 115.832 114.554 -0.038 0.000 2.737 44 T HA -0.377 3.964 4.350 -0.014 0.000 0.269 44 T C 1.859 176.573 174.700 0.023 0.000 1.040 44 T CA 3.999 66.076 62.100 -0.037 0.000 1.142 44 T CB -0.578 68.199 68.868 -0.152 0.000 0.861 44 T HN 0.538 8.742 8.240 -0.059 0.000 0.456 45 G N 0.371 109.188 108.800 0.029 0.000 2.476 45 G HA2 -0.311 3.701 3.960 0.087 0.000 0.218 45 G HA3 -0.311 3.684 3.960 0.058 0.000 0.218 45 G C 1.500 176.474 174.900 0.123 0.000 1.164 45 G CA 2.037 47.181 45.100 0.072 0.000 0.768 45 G HN 0.293 8.568 8.290 0.003 0.017 0.560 46 E N 1.118 121.396 120.200 0.131 0.000 2.085 46 E HA -0.309 4.206 4.350 0.275 0.000 0.194 46 E C 2.665 179.490 176.600 0.375 0.000 0.994 46 E CA 2.531 59.094 56.400 0.272 0.000 0.801 46 E CB -0.834 28.974 29.700 0.179 0.000 0.743 46 E HN -0.457 7.947 8.360 0.073 0.000 0.453 47 L N -0.374 121.000 121.223 0.251 0.000 1.994 47 L HA -0.309 4.093 4.340 0.104 0.000 0.208 47 L C 2.086 178.941 176.870 -0.025 0.000 1.071 47 L CA 3.393 58.295 54.840 0.105 0.000 0.745 47 L CB -0.084 41.989 42.059 0.023 0.000 0.892 47 L HN -0.880 7.373 8.230 0.182 0.086 0.431 48 I N -1.197 119.387 120.570 0.023 0.000 2.091 48 I HA -0.685 3.508 4.170 0.038 0.000 0.239 48 I C 1.850 178.119 176.117 0.253 0.000 1.061 48 I CA 4.555 65.930 61.300 0.125 0.000 1.317 48 I CB -0.494 37.647 38.000 0.235 0.000 1.031 48 I HN 0.261 8.505 8.210 0.056 0.000 0.401 49 T N 1.698 116.414 114.554 0.270 0.000 2.684 49 T HA -0.422 4.158 4.350 0.384 0.000 0.267 49 T C 1.573 176.411 174.700 0.229 0.000 1.036 49 T CA 4.750 67.021 62.100 0.286 0.000 1.148 49 T CB -0.481 68.509 68.868 0.204 0.000 0.863 49 T HN -0.035 8.339 8.240 0.224 0.000 0.436 50 F N 2.981 122.891 119.950 -0.068 0.000 2.095 50 F HA -0.433 3.926 4.527 -0.279 0.000 0.298 50 F C 1.244 176.956 175.800 -0.147 0.000 1.104 50 F CA 3.583 61.383 58.000 -0.334 0.000 1.232 50 F CB -0.020 38.398 39.000 -0.970 0.000 0.987 50 F HN -0.167 8.268 8.300 0.226 0.000 0.475 51 Y N -0.158 120.016 120.300 -0.209 0.000 2.145 51 Y HA -0.539 3.995 4.550 -0.025 0.000 0.286 51 Y C 1.693 177.625 175.900 0.054 0.000 1.145 51 Y CA 3.120 61.191 58.100 -0.047 0.000 1.148 51 Y CB -0.437 38.013 38.460 -0.017 0.000 0.981 51 Y HN 0.321 8.657 8.280 0.092 0.000 0.507 52 Y N -2.289 117.981 120.300 -0.051 0.000 2.165 52 Y HA -0.530 3.838 4.550 -0.303 0.000 0.286 52 Y C 2.302 178.137 175.900 -0.108 0.000 1.155 52 Y CA 4.354 62.373 58.100 -0.136 0.000 1.164 52 Y CB -0.508 37.951 38.460 -0.002 0.000 0.978 52 Y HN -0.029 8.324 8.280 0.121 0.000 0.513 53 Y N -0.833 119.465 120.300 -0.003 0.000 2.263 53 Y HA -0.453 4.063 4.550 -0.058 0.000 0.292 53 Y C 1.646 177.449 175.900 -0.161 0.000 1.130 53 Y CA 3.365 61.412 58.100 -0.088 0.000 1.179 53 Y CB 0.401 38.800 38.460 -0.101 0.000 0.998 53 Y HN -0.122 8.307 8.280 0.248 0.000 0.532 54 W N -1.374 119.745 121.300 -0.302 0.000 2.425 54 W HA -0.337 4.134 4.660 -0.314 0.000 0.277 54 W C 0.803 177.183 176.519 -0.232 0.000 1.231 54 W CA 3.090 60.222 57.345 -0.354 0.000 1.248 54 W CB 0.469 29.605 29.460 -0.539 0.000 1.117 54 W HN 0.115 8.090 8.180 -0.040 0.181 0.568 55 K N -3.524 116.780 120.400 -0.159 0.000 2.167 55 K HA -0.195 3.904 4.320 -0.369 0.000 0.203 55 K C 0.063 176.472 176.600 -0.319 0.000 1.052 55 K CA 0.715 56.832 56.287 -0.283 0.000 0.956 55 K CB 0.656 32.967 32.500 -0.316 0.000 0.735 55 K HN -0.345 7.719 8.250 -0.093 0.131 0.451 56 K N -2.673 117.546 120.400 -0.301 0.000 5.393 56 K HA -0.270 3.841 4.320 -0.348 0.000 0.381 56 K C -0.450 176.027 176.600 -0.206 0.000 1.015 56 K CA 0.301 56.405 56.287 -0.305 0.000 1.190 56 K CB -1.627 30.667 32.500 -0.343 0.000 1.752 56 K HN -0.552 7.438 8.250 -0.276 0.095 0.409 57 T N 0.492 114.955 114.554 -0.150 0.000 2.849 57 T HA -0.386 3.915 4.350 -0.081 0.000 0.270 57 T C 1.619 176.258 174.700 -0.101 0.000 1.066 57 T CA 2.809 64.851 62.100 -0.096 0.000 1.130 57 T CB 0.233 69.064 68.868 -0.062 0.000 0.864 57 T HN 0.554 8.704 8.240 -0.149 0.000 0.481 58 S N 1.199 116.823 115.700 -0.126 0.000 2.338 58 S HA -0.145 4.273 4.470 -0.087 0.000 0.218 58 S C 0.612 175.148 174.600 -0.107 0.000 1.032 58 S CA 0.375 58.510 58.200 -0.109 0.000 0.999 58 S CB 0.433 63.561 63.200 -0.121 0.000 0.905 58 S HN -0.047 8.136 8.310 -0.157 0.034 0.439 59 G N 2.308 111.027 108.800 -0.135 0.000 2.760 59 G HA2 -0.137 3.731 3.960 -0.155 0.000 0.246 59 G HA3 -0.137 3.759 3.960 -0.107 0.000 0.246 59 G C -2.837 171.997 174.900 -0.109 0.000 1.359 59 G CA -0.769 44.255 45.100 -0.127 0.000 0.861 59 G HN -0.449 7.741 8.290 -0.166 0.000 0.541 60 P HA 0.173 4.543 4.420 -0.083 0.000 0.271 60 P C -1.342 175.920 177.300 -0.063 0.000 1.216 60 P CA -0.057 62.995 63.100 -0.079 0.000 0.771 60 P CB 0.490 32.147 31.700 -0.073 0.000 0.864 61 S N 3.236 118.902 115.700 -0.055 0.000 2.726 61 S HA 0.199 4.643 4.470 -0.043 0.000 0.308 61 S C -0.542 174.036 174.600 -0.037 0.000 1.115 61 S CA -1.471 56.702 58.200 -0.045 0.000 0.965 61 S CB 2.008 65.182 63.200 -0.044 0.000 1.145 61 S HN -0.349 7.926 8.310 -0.057 0.000 0.532 62 S N -0.088 115.593 115.700 -0.031 0.000 2.560 62 S HA -0.016 4.439 4.470 -0.025 0.000 0.276 62 S C 0.017 174.602 174.600 -0.024 0.000 1.350 62 S CA -0.153 58.032 58.200 -0.025 0.000 1.024 62 S CB 0.505 63.692 63.200 -0.022 0.000 0.864 62 S HN -0.055 8.237 8.310 -0.030 0.000 0.536 63 G N 0.000 108.787 108.800 -0.021 0.000 5.446 63 G HA2 0.000 nan 3.960 nan 0.000 0.244 63 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 63 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 63 G HN 0.000 8.278 8.290 -0.020 0.000 0.925