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 1ks0_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIPVKYGNAD GEYcKFPFLF NGKEYNScTD TGRSDGFLWc STTYNFEKDG DATA SEQUENCE KYGFcPHEA 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 4.295 4.340 -0.076 0.000 0.208 1 R C 0.000 176.267 176.300 -0.056 0.000 0.893 1 R CA 0.000 56.055 56.100 -0.076 0.000 0.921 1 R CB 0.000 30.232 30.300 -0.114 0.000 0.687 2 I N 0.390 120.934 120.570 -0.044 0.000 5.071 2 I HA -0.142 4.011 4.170 -0.028 0.000 0.126 2 I C -2.184 173.903 176.117 -0.050 0.000 1.290 2 I CA 0.229 61.505 61.300 -0.039 0.000 2.644 2 I CB 0.030 38.006 38.000 -0.040 0.000 2.208 2 I HN 0.363 8.547 8.210 -0.043 0.000 0.322 3 P HA 0.178 4.565 4.420 -0.054 0.000 0.268 3 P C -2.064 175.200 177.300 -0.060 0.000 1.329 3 P CA -0.159 62.903 63.100 -0.063 0.000 0.899 3 P CB 0.623 32.269 31.700 -0.090 0.000 1.378 4 V N -1.907 117.957 119.914 -0.083 0.000 2.709 4 V HA 0.318 4.535 4.120 -0.078 -0.144 0.308 4 V C -1.231 174.770 176.094 -0.155 0.000 1.062 4 V CA -1.514 60.720 62.300 -0.110 0.000 0.901 4 V CB 3.176 34.911 31.823 -0.146 0.000 1.003 4 V HN -0.520 7.547 8.190 -0.078 0.076 0.425 5 K N 4.120 124.396 120.400 -0.208 0.000 2.720 5 K HA 0.305 4.468 4.320 -0.262 0.000 0.231 5 K C -0.633 175.781 176.600 -0.309 0.000 1.638 5 K CA -1.191 54.890 56.287 -0.344 0.000 0.935 5 K CB 2.457 34.589 32.500 -0.614 0.000 1.982 5 K HN -0.176 7.982 8.250 -0.155 0.000 0.400 6 Y N -0.664 119.633 120.300 -0.004 0.000 2.457 6 Y HA -0.114 4.417 4.550 -0.032 0.000 0.341 6 Y C 0.412 176.183 175.900 -0.216 0.000 1.240 6 Y CA 2.114 60.214 58.100 -0.001 0.000 1.437 6 Y CB 0.236 38.832 38.460 0.227 0.000 1.328 6 Y HN -0.198 7.728 8.280 -0.589 0.000 0.588 7 G N 1.125 109.867 108.800 -0.098 0.000 2.342 7 G HA2 -0.371 3.360 3.960 -0.382 0.000 0.220 7 G HA3 -0.371 3.070 3.960 -0.866 0.000 0.220 7 G C -1.113 173.520 174.900 -0.446 0.000 1.243 7 G CA -0.246 44.558 45.100 -0.492 0.000 1.083 7 G HN -0.105 8.218 8.290 0.055 0.000 0.500 8 N N 0.698 118.990 118.700 -0.680 0.000 2.251 8 N HA 0.003 4.590 4.740 -0.256 0.000 0.217 8 N C -0.102 175.219 175.510 -0.314 0.000 1.124 8 N CA -0.412 52.407 53.050 -0.386 0.000 0.843 8 N CB 0.526 38.825 38.487 -0.312 0.000 1.024 8 N HN 0.084 7.728 8.380 -1.227 0.000 0.501 9 A N 0.958 123.570 122.820 -0.346 0.000 1.922 9 A HA -0.028 4.297 4.320 -0.224 -0.139 0.216 9 A C -0.504 176.967 177.584 -0.187 0.000 1.370 9 A CA 0.607 52.491 52.037 -0.255 0.000 0.627 9 A CB 1.130 19.965 19.000 -0.275 0.000 1.060 9 A HN -0.540 7.271 8.150 -0.427 0.083 0.487 10 D N -1.305 118.986 120.400 -0.183 0.000 3.908 10 D HA -0.372 4.288 4.640 -0.148 -0.108 0.237 10 D C 0.491 176.725 176.300 -0.110 0.000 1.091 10 D CA 1.248 55.166 54.000 -0.138 0.000 1.147 10 D CB -1.585 39.148 40.800 -0.111 0.000 0.857 10 D HN -0.162 8.079 8.370 -0.215 0.000 0.410 11 G N 0.722 109.460 108.800 -0.102 0.000 2.238 11 G HA2 -0.398 3.530 3.960 -0.054 0.000 0.217 11 G HA3 -0.398 3.530 3.960 -0.055 0.000 0.217 11 G C -0.871 174.006 174.900 -0.040 0.000 0.996 11 G CA -0.122 44.940 45.100 -0.063 0.000 0.632 11 G HN 0.282 8.500 8.290 -0.119 0.000 0.503 12 E N -0.386 119.754 120.200 -0.100 0.000 2.369 12 E HA 0.076 4.369 4.350 -0.095 0.000 0.255 12 E C -1.396 175.130 176.600 -0.124 0.000 1.172 12 E CA -0.551 55.750 56.400 -0.166 0.000 0.932 12 E CB 1.743 31.268 29.700 -0.293 0.000 1.040 12 E HN -0.090 8.116 8.360 -0.133 0.074 0.454 13 Y N -5.097 115.110 120.300 -0.155 0.000 2.567 13 Y HA 0.202 4.640 4.550 -0.187 0.000 0.333 13 Y C -0.832 174.913 175.900 -0.259 0.000 1.106 13 Y CA -2.566 55.416 58.100 -0.196 0.000 1.157 13 Y CB 1.025 39.372 38.460 -0.188 0.000 1.277 13 Y HN -0.325 7.352 8.280 -1.005 0.000 0.490 14 c N 2.452 120.913 118.600 -0.233 0.000 2.555 14 c HA 0.003 4.468 4.570 -0.373 -0.118 0.385 14 c C -0.494 173.224 174.090 -0.620 0.000 1.296 14 c CA -0.192 55.837 56.329 -0.500 0.000 1.757 14 c CB -2.159 39.916 42.510 -0.724 0.000 2.445 14 c HN 0.719 8.844 8.230 -0.174 0.000 0.571 15 K N 6.574 126.780 120.400 -0.324 0.000 2.263 15 K HA 0.191 4.468 4.320 -0.072 0.000 0.282 15 K C -1.659 175.092 176.600 0.251 0.000 1.089 15 K CA -0.493 55.742 56.287 -0.086 0.000 0.907 15 K CB 1.000 33.457 32.500 -0.073 0.000 1.148 15 K HN 0.630 8.607 8.250 -0.276 0.108 0.470 16 F N 5.715 125.768 119.950 0.171 0.000 2.444 16 F HA 0.488 5.172 4.527 0.262 0.000 0.342 16 F C -1.184 174.705 175.800 0.149 0.000 1.121 16 F CA -5.042 53.068 58.000 0.184 0.000 0.997 16 F CB -0.299 38.781 39.000 0.133 0.000 1.130 16 F HN -0.296 8.036 8.300 0.053 0.000 0.454 17 P HA 0.565 5.404 4.420 0.349 -0.210 0.292 17 P C -1.831 175.686 177.300 0.360 0.000 1.283 17 P CA -1.104 62.173 63.100 0.295 0.000 0.835 17 P CB 1.470 33.227 31.700 0.095 0.000 1.017 18 F N -1.098 119.017 119.950 0.274 0.000 2.432 18 F HA 0.281 4.979 4.527 0.285 0.000 0.329 18 F C -2.051 173.933 175.800 0.307 0.000 1.076 18 F CA -2.702 55.461 58.000 0.272 0.000 1.018 18 F CB 1.602 40.732 39.000 0.216 0.000 1.201 18 F HN -0.379 8.097 8.300 0.292 0.000 0.489 19 L N 1.200 122.669 121.223 0.410 0.000 2.257 19 L HA 0.275 4.845 4.340 0.169 -0.129 0.290 19 L C -2.250 174.948 176.870 0.547 0.000 1.044 19 L CA -0.779 54.255 54.840 0.324 0.000 0.810 19 L CB 1.704 43.937 42.059 0.290 0.000 1.193 19 L HN 0.564 9.119 8.230 0.542 0.000 0.425 20 F N 8.416 128.526 119.950 0.267 0.000 2.430 20 F HA 0.376 5.221 4.527 0.531 0.000 0.362 20 F C -1.047 174.935 175.800 0.303 0.000 1.103 20 F CA -2.076 56.166 58.000 0.404 0.000 1.045 20 F CB 1.250 40.498 39.000 0.412 0.000 1.276 20 F HN 0.867 9.272 8.300 0.373 0.119 0.444 21 N N 6.217 124.923 118.700 0.010 0.000 2.714 21 N HA -0.327 4.385 4.740 -0.047 0.000 0.250 21 N C -0.290 175.217 175.510 -0.005 0.000 1.117 21 N CA 1.221 54.215 53.050 -0.094 0.000 0.719 21 N CB -0.805 37.504 38.487 -0.296 0.000 1.081 21 N HN 0.810 9.289 8.380 0.166 0.000 0.557 22 G N -7.475 101.361 108.800 0.060 0.000 2.179 22 G HA2 -0.435 3.551 3.960 0.043 0.000 0.220 22 G HA3 -0.435 3.531 3.960 0.009 0.000 0.220 22 G C -1.395 173.509 174.900 0.006 0.000 0.990 22 G CA -0.309 44.810 45.100 0.032 0.000 0.646 22 G HN -0.047 8.282 8.290 0.120 0.033 0.517 23 K N 1.782 122.196 120.400 0.024 0.000 2.323 23 K HA 0.282 4.514 4.320 -0.147 0.000 0.259 23 K C -1.437 175.047 176.600 -0.194 0.000 0.947 23 K CA -1.465 54.751 56.287 -0.119 0.000 0.819 23 K CB 1.637 34.035 32.500 -0.172 0.000 1.109 23 K HN -0.329 7.799 8.250 0.108 0.187 0.429 24 E N 6.815 126.849 120.200 -0.278 0.000 2.229 24 E HA 0.629 5.164 4.350 -0.202 -0.306 0.283 24 E C -0.722 175.565 176.600 -0.522 0.000 1.030 24 E CA -0.718 55.517 56.400 -0.276 0.000 0.836 24 E CB 1.071 30.693 29.700 -0.131 0.000 1.068 24 E HN 0.433 8.646 8.360 -0.245 0.000 0.401 25 Y N 3.876 123.799 120.300 -0.628 0.000 2.352 25 Y HA 0.134 4.435 4.550 -0.415 0.000 0.339 25 Y C -0.441 175.164 175.900 -0.492 0.000 0.992 25 Y CA -0.420 57.312 58.100 -0.613 0.000 1.100 25 Y CB 2.097 40.027 38.460 -0.883 0.000 1.192 25 Y HN 0.281 8.204 8.280 -0.595 0.000 0.458 26 N N 1.849 120.348 118.700 -0.335 0.000 2.276 26 N HA 0.007 4.506 4.740 -0.401 0.000 0.212 26 N C -1.573 173.292 175.510 -1.075 0.000 1.127 26 N CA 0.056 52.812 53.050 -0.489 0.000 0.834 26 N CB 0.737 39.092 38.487 -0.220 0.000 1.014 26 N HN 0.570 8.784 8.380 -0.276 0.000 0.491 27 S N -2.852 112.221 115.700 -1.045 0.000 2.724 27 S HA 0.148 3.736 4.470 -1.470 0.000 0.278 27 S C -2.076 172.332 174.600 -0.321 0.000 1.190 27 S CA -1.202 56.480 58.200 -0.864 0.000 0.860 27 S CB 2.164 65.174 63.200 -0.317 0.000 1.206 27 S HN -0.681 7.169 8.310 -0.602 0.099 0.507 28 c N 0.464 119.017 118.600 -0.078 0.000 2.514 28 c HA 0.381 5.030 4.570 -0.138 -0.162 0.392 28 c C 0.235 174.227 174.090 -0.164 0.000 1.294 28 c CA -0.146 56.136 56.329 -0.078 0.000 1.957 28 c CB -0.918 41.614 42.510 0.036 0.000 2.541 28 c HN 0.279 8.491 8.230 -0.031 0.000 0.569 29 T N 2.728 117.034 114.554 -0.413 0.000 2.930 29 T HA 0.324 4.583 4.350 -0.151 0.000 0.290 29 T C -0.874 173.659 174.700 -0.279 0.000 1.052 29 T CA -2.195 59.684 62.100 -0.368 0.000 1.017 29 T CB 1.619 70.099 68.868 -0.645 0.000 1.137 29 T HN 0.354 8.182 8.240 -0.686 0.000 0.511 30 D N 3.121 123.505 120.400 -0.026 0.000 2.402 30 D HA 0.368 5.400 4.640 0.315 -0.202 0.216 30 D C 0.193 176.629 176.300 0.227 0.000 1.128 30 D CA -0.453 53.646 54.000 0.165 0.000 0.833 30 D CB 0.036 40.909 40.800 0.121 0.000 0.971 30 D HN 0.226 8.587 8.370 -0.015 0.000 0.503 31 T N 2.388 117.046 114.554 0.173 0.000 2.928 31 T HA -0.222 4.292 4.350 0.273 0.000 0.305 31 T C 0.870 175.880 174.700 0.517 0.000 1.035 31 T CA 2.477 64.768 62.100 0.319 0.000 1.145 31 T CB 0.114 69.193 68.868 0.352 0.000 0.963 31 T HN -0.693 7.445 8.240 -0.026 0.086 0.545 32 G N 4.797 113.865 108.800 0.446 0.000 2.267 32 G HA2 -0.437 3.722 3.960 0.332 0.000 0.257 32 G HA3 -0.437 3.864 3.960 0.568 0.000 0.257 32 G C -0.730 174.295 174.900 0.208 0.000 0.998 32 G CA 0.648 45.986 45.100 0.396 0.000 0.620 32 G HN 0.397 8.897 8.290 0.349 0.000 0.529 33 R N 1.438 122.068 120.500 0.216 0.000 2.215 33 R HA 0.285 4.689 4.340 0.108 0.000 0.337 33 R C 0.080 176.442 176.300 0.104 0.000 1.010 33 R CA -2.253 53.939 56.100 0.154 0.000 0.871 33 R CB -0.969 29.477 30.300 0.244 0.000 1.134 33 R HN -0.418 7.799 8.270 0.297 0.231 0.477 34 S N 3.442 119.181 115.700 0.066 0.000 2.607 34 S HA -0.082 4.408 4.470 0.032 0.000 0.224 34 S C -0.144 174.437 174.600 -0.031 0.000 0.969 34 S CA 1.987 60.203 58.200 0.026 0.000 0.927 34 S CB 0.081 63.297 63.200 0.027 0.000 0.772 34 S HN 0.525 8.876 8.310 0.070 0.000 0.533 35 D N -1.022 119.345 120.400 -0.055 0.000 2.350 35 D HA 0.075 4.596 4.640 -0.199 0.000 0.213 35 D C 0.937 176.972 176.300 -0.441 0.000 1.031 35 D CA -0.001 53.864 54.000 -0.224 0.000 0.861 35 D CB -0.262 40.450 40.800 -0.147 0.000 0.926 35 D HN -0.292 7.983 8.370 0.011 0.102 0.520 36 G N 0.602 109.268 108.800 -0.223 0.000 2.160 36 G HA2 -0.370 3.552 3.960 -0.063 0.000 0.251 36 G HA3 -0.370 3.446 3.960 -0.240 0.000 0.251 36 G C -0.805 173.972 174.900 -0.206 0.000 1.008 36 G CA 0.430 45.414 45.100 -0.194 0.000 0.724 36 G HN -0.535 7.539 8.290 -0.087 0.164 0.514 37 F N 0.823 120.758 119.950 -0.024 0.000 2.411 37 F HA 0.060 4.540 4.527 -0.079 0.000 0.350 37 F C -0.432 175.465 175.800 0.162 0.000 1.114 37 F CA -0.994 56.961 58.000 -0.075 0.000 1.135 37 F CB 0.543 39.252 39.000 -0.485 0.000 1.120 37 F HN -0.646 7.615 8.300 -0.013 0.031 0.495 38 L N 0.911 122.368 121.223 0.389 0.000 2.367 38 L HA 0.309 4.942 4.340 0.238 -0.150 0.275 38 L C -0.301 176.867 176.870 0.495 0.000 1.129 38 L CA -0.680 54.351 54.840 0.318 0.000 0.839 38 L CB -0.976 41.200 42.059 0.195 0.000 1.133 38 L HN 0.398 8.844 8.230 0.361 0.000 0.453 39 W N -0.637 120.747 121.300 0.141 0.000 3.040 39 W HA 0.727 5.559 4.660 0.114 -0.104 0.344 39 W C -2.583 173.799 176.519 -0.228 0.000 1.201 39 W CA -2.287 55.067 57.345 0.015 0.000 1.119 39 W CB 2.481 31.893 29.460 -0.079 0.000 1.478 39 W HN 0.794 8.796 8.180 -0.117 0.108 0.586 40 c N -5.694 112.754 118.600 -0.253 0.000 3.318 40 c HA 0.474 3.995 4.570 -1.749 0.000 0.322 40 c C -2.186 171.525 174.090 -0.632 0.000 1.398 40 c CA -1.794 54.048 56.329 -0.811 0.000 1.339 40 c CB 3.099 45.451 42.510 -0.264 0.000 1.668 40 c HN 0.266 8.544 8.230 0.081 0.000 0.462 41 S N -1.990 113.113 115.700 -0.994 0.000 2.664 41 S HA 0.488 4.996 4.470 -0.123 -0.112 0.304 41 S C 0.415 174.871 174.600 -0.239 0.000 1.099 41 S CA -2.233 55.755 58.200 -0.353 0.000 1.003 41 S CB 2.028 65.171 63.200 -0.094 0.000 1.092 41 S HN 0.418 7.710 8.310 -1.697 0.000 0.525 42 T N 6.523 120.976 114.554 -0.167 0.000 3.132 42 T HA 0.465 4.673 4.350 -0.382 -0.088 0.274 42 T C -0.555 174.003 174.700 -0.238 0.000 1.011 42 T CA -0.193 61.720 62.100 -0.311 0.000 0.899 42 T CB 0.661 69.277 68.868 -0.419 0.000 1.089 42 T HN 0.027 8.230 8.240 -0.062 0.000 0.543 43 T N -1.149 113.356 114.554 -0.082 0.000 2.742 43 T HA 0.380 4.595 4.350 -0.225 0.000 0.282 43 T C -1.014 173.704 174.700 0.030 0.000 1.025 43 T CA -2.104 59.953 62.100 -0.071 0.000 1.020 43 T CB 2.533 71.431 68.868 0.050 0.000 1.317 43 T HN -0.650 7.513 8.240 0.008 0.082 0.538 44 Y N -0.840 119.568 120.300 0.180 0.000 2.174 44 Y HA -0.112 4.575 4.550 0.229 0.000 0.273 44 Y C 0.693 176.760 175.900 0.279 0.000 1.087 44 Y CA 2.780 61.006 58.100 0.210 0.000 1.078 44 Y CB 0.441 38.989 38.460 0.146 0.000 1.010 44 Y HN 0.360 8.696 8.280 0.093 0.000 0.478 45 N N -1.848 117.106 118.700 0.424 0.000 2.415 45 N HA 0.017 5.002 4.740 0.408 0.000 0.246 45 N C 0.398 176.132 175.510 0.373 0.000 1.078 45 N CA -0.859 52.408 53.050 0.361 0.000 0.942 45 N CB 0.480 39.109 38.487 0.237 0.000 1.140 45 N HN -0.138 8.491 8.380 0.414 0.000 0.501 46 F N 7.857 128.033 119.950 0.376 0.000 2.161 46 F HA -0.246 4.448 4.527 0.278 0.000 0.300 46 F C 1.125 177.082 175.800 0.262 0.000 1.089 46 F CA 2.875 61.091 58.000 0.360 0.000 1.282 46 F CB 0.563 39.909 39.000 0.577 0.000 1.010 46 F HN 0.034 8.776 8.300 0.737 0.000 0.485 47 E N -1.442 118.799 120.200 0.068 0.000 2.051 47 E HA -0.370 3.792 4.350 -0.315 0.000 0.192 47 E C 0.740 177.259 176.600 -0.136 0.000 0.991 47 E CA 2.778 59.110 56.400 -0.113 0.000 0.799 47 E CB -0.264 29.465 29.700 0.047 0.000 0.748 47 E HN 0.312 8.860 8.360 0.338 0.016 0.449 48 K N -4.609 115.775 120.400 -0.027 0.000 2.057 48 K HA -0.179 4.123 4.320 -0.031 0.000 0.206 48 K C 1.655 178.230 176.600 -0.043 0.000 1.050 48 K CA 1.779 58.055 56.287 -0.019 0.000 0.935 48 K CB -0.273 32.247 32.500 0.033 0.000 0.715 48 K HN -0.515 7.762 8.250 0.044 0.000 0.439 49 D N -1.311 119.071 120.400 -0.030 0.000 2.146 49 D HA -0.062 4.567 4.640 -0.018 0.000 0.209 49 D C 1.133 177.375 176.300 -0.096 0.000 0.973 49 D CA 1.733 55.717 54.000 -0.028 0.000 0.860 49 D CB 1.257 42.077 40.800 0.033 0.000 1.015 49 D HN -0.614 7.761 8.370 0.008 0.000 0.465 50 G N -1.431 107.240 108.800 -0.214 0.000 2.157 50 G HA2 -0.438 3.048 3.960 -0.934 0.000 0.239 50 G HA3 -0.438 3.392 3.960 -0.217 0.000 0.239 50 G C -0.952 174.010 174.900 0.103 0.000 0.982 50 G CA -0.155 44.753 45.100 -0.319 0.000 0.650 50 G HN -0.074 7.999 8.290 -0.218 0.086 0.527 51 K N 1.710 122.204 120.400 0.158 0.000 2.312 51 K HA 0.078 4.575 4.320 0.020 -0.166 0.287 51 K C -1.039 175.745 176.600 0.306 0.000 1.062 51 K CA 0.173 56.538 56.287 0.130 0.000 0.934 51 K CB -0.080 32.422 32.500 0.004 0.000 1.027 51 K HN -0.393 7.869 8.250 0.102 0.049 0.478 52 Y N 0.634 120.959 120.300 0.042 0.000 2.744 52 Y HA 0.919 5.546 4.550 -0.093 -0.133 0.330 52 Y C -2.179 173.581 175.900 -0.234 0.000 1.263 52 Y CA -2.550 55.499 58.100 -0.085 0.000 1.065 52 Y CB 3.656 42.014 38.460 -0.171 0.000 1.306 52 Y HN 0.411 8.810 8.280 -0.314 -0.308 0.459 53 G N -3.516 105.163 108.800 -0.200 0.000 2.547 53 G HA2 0.212 3.952 3.960 -0.647 0.000 0.291 53 G HA3 0.212 3.953 3.960 -0.307 0.034 0.291 53 G C -3.190 171.571 174.900 -0.232 0.000 1.471 53 G CA 0.409 45.282 45.100 -0.378 0.000 0.798 53 G HN -0.403 7.916 8.290 0.048 0.000 0.504 54 F N -1.218 118.809 119.950 0.128 0.000 2.404 54 F HA 0.536 5.335 4.527 0.225 -0.137 0.345 54 F C 0.504 176.353 175.800 0.081 0.000 1.110 54 F CA -2.314 55.784 58.000 0.164 0.000 1.130 54 F CB 1.259 40.372 39.000 0.188 0.000 1.129 54 F HN -0.272 7.844 8.300 -0.138 0.101 0.500 55 c N 3.804 122.576 118.600 0.286 0.000 2.555 55 c HA 0.445 5.245 4.570 0.076 -0.184 0.385 55 c C -0.061 174.137 174.090 0.179 0.000 1.296 55 c CA -2.220 54.202 56.329 0.156 0.000 1.757 55 c CB -1.220 41.367 42.510 0.129 0.000 2.445 55 c HN 0.130 8.574 8.230 0.357 0.000 0.571 56 P HA 0.080 4.602 4.420 0.170 0.000 0.226 56 P C -1.260 176.144 177.300 0.173 0.000 1.783 56 P CA -0.047 63.123 63.100 0.117 0.000 0.980 56 P CB -1.803 29.899 31.700 0.003 0.000 1.967 57 H N 2.781 121.904 119.070 0.088 0.000 2.298 57 H HA -0.185 4.407 4.556 0.060 0.000 0.318 57 H C -0.321 175.048 175.328 0.069 0.000 1.064 57 H CA 0.426 56.519 56.048 0.074 0.000 1.415 57 H CB 0.925 30.735 29.762 0.081 0.000 1.453 57 H HN -0.025 8.364 8.280 0.290 0.065 0.546 58 E N -0.310 119.957 120.200 0.111 0.000 2.250 58 E HA 0.093 4.439 4.350 -0.007 0.000 0.269 58 E C -0.689 175.960 176.600 0.081 0.000 1.018 58 E CA -0.521 55.889 56.400 0.017 0.000 0.873 58 E CB 0.729 30.395 29.700 -0.056 0.000 1.134 58 E HN 0.035 8.503 8.360 0.180 0.000 0.403 59 A N 0.000 122.856 122.820 0.060 0.000 0.000 59 A HA 0.000 4.387 4.320 0.112 0.000 0.000 59 A CA 0.000 52.084 52.037 0.079 0.000 0.000 59 A CB 0.000 19.038 19.000 0.064 0.000 0.000 59 A HN 0.000 8.170 8.150 0.034 0.000 0.000