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 2cp9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSSK ELLMKLRRKT GYSFVNCKKA LETCGGDLKQ AEIWLHKEAQ DATA SEQUENCE KEGWSKAASG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 0.548 116.248 115.700 0.001 0.000 2.607 2 S HA 0.848 5.318 4.470 -0.000 0.000 0.273 2 S C -0.774 173.826 174.600 -0.000 0.000 1.148 2 S CA -0.867 57.334 58.200 0.000 0.000 0.833 2 S CB 2.802 66.002 63.200 -0.000 0.000 1.130 2 S HN 0.656 8.967 8.310 0.002 0.000 0.470 3 S N -0.211 115.488 115.700 -0.001 0.000 2.625 3 S HA 0.678 5.147 4.470 -0.001 0.000 0.271 3 S C -0.661 173.937 174.600 -0.002 0.000 1.161 3 S CA -0.914 57.285 58.200 -0.001 0.000 0.820 3 S CB 1.876 65.076 63.200 -0.001 0.000 1.137 3 S HN 0.431 8.740 8.310 -0.001 0.000 0.470 4 G N 0.697 109.495 108.800 -0.003 0.000 2.754 4 G HA2 0.129 4.087 3.960 -0.004 0.000 0.210 4 G HA3 0.129 4.086 3.960 -0.005 0.000 0.210 4 G C -0.452 174.445 174.900 -0.004 0.000 2.092 4 G CA -0.308 44.790 45.100 -0.004 0.000 0.766 4 G HN 0.039 8.327 8.290 -0.003 0.000 0.745 5 S N 3.147 118.844 115.700 -0.005 0.000 2.519 5 S HA -0.105 4.362 4.470 -0.006 0.000 0.320 5 S C -0.573 174.024 174.600 -0.006 0.000 1.179 5 S CA 0.559 58.755 58.200 -0.006 0.000 1.173 5 S CB -0.260 62.936 63.200 -0.007 0.000 1.224 5 S HN -0.135 8.171 8.310 -0.006 0.000 0.542 6 S N 4.270 119.967 115.700 -0.005 0.000 2.555 6 S HA -0.161 4.306 4.470 -0.005 0.000 0.293 6 S C 0.628 175.224 174.600 -0.007 0.000 1.248 6 S CA 1.030 59.226 58.200 -0.005 0.000 1.096 6 S CB -0.013 63.184 63.200 -0.005 0.000 0.881 6 S HN 0.013 8.320 8.310 -0.005 0.000 0.498 7 G N 4.398 113.194 108.800 -0.007 0.000 2.491 7 G HA2 -0.110 3.844 3.960 -0.010 0.000 0.232 7 G HA3 -0.110 3.844 3.960 -0.010 0.000 0.232 7 G C -1.796 173.098 174.900 -0.010 0.000 1.609 7 G CA -0.254 44.840 45.100 -0.010 0.000 0.880 7 G HN 0.396 8.682 8.290 -0.007 0.000 0.515 8 S N -0.647 115.048 115.700 -0.009 0.000 2.542 8 S HA 0.122 4.586 4.470 -0.011 0.000 0.276 8 S C -0.982 173.615 174.600 -0.005 0.000 1.148 8 S CA -0.860 57.335 58.200 -0.008 0.000 0.886 8 S CB 0.844 64.040 63.200 -0.005 0.000 1.109 8 S HN -0.384 7.921 8.310 -0.008 0.000 0.458 9 S N 5.011 120.709 115.700 -0.005 0.000 2.516 9 S HA 0.274 4.744 4.470 -0.000 0.000 0.268 9 S C -0.444 174.164 174.600 0.013 0.000 1.251 9 S CA -0.396 57.803 58.200 -0.001 0.000 1.153 9 S CB 0.522 63.715 63.200 -0.012 0.000 1.009 9 S HN 0.344 8.650 8.310 -0.007 0.000 0.479 10 K N 4.447 124.860 120.400 0.021 0.000 2.225 10 K HA -0.086 4.269 4.320 0.060 0.000 0.204 10 K C 1.179 177.808 176.600 0.049 0.000 1.047 10 K CA 1.374 57.687 56.287 0.043 0.000 0.970 10 K CB 0.989 33.510 32.500 0.035 0.000 0.939 10 K HN 0.266 8.524 8.250 0.015 0.000 0.472 11 E N 0.693 120.912 120.200 0.032 0.000 2.097 11 E HA -0.292 4.080 4.350 0.037 0.000 0.196 11 E C 2.194 178.808 176.600 0.023 0.000 1.000 11 E CA 3.451 59.868 56.400 0.029 0.000 0.804 11 E CB -0.677 29.033 29.700 0.018 0.000 0.740 11 E HN 0.403 8.776 8.360 0.023 0.000 0.454 12 L N -1.842 119.390 121.223 0.015 0.000 2.179 12 L HA -0.109 4.232 4.340 0.002 0.000 0.208 12 L C 2.184 179.053 176.870 -0.002 0.000 1.096 12 L CA 2.690 57.532 54.840 0.003 0.000 0.779 12 L CB -0.908 41.148 42.059 -0.005 0.000 0.922 12 L HN -0.168 8.059 8.230 0.014 0.011 0.443 13 L N 0.386 121.619 121.223 0.016 0.000 2.056 13 L HA -0.361 3.968 4.340 -0.018 0.000 0.207 13 L C 1.424 178.286 176.870 -0.013 0.000 1.078 13 L CA 3.150 58.001 54.840 0.018 0.000 0.749 13 L CB -0.244 41.868 42.059 0.089 0.000 0.901 13 L HN -0.212 7.926 8.230 0.028 0.108 0.433 14 M N -2.635 117.001 119.600 0.059 0.000 2.175 14 M HA -0.483 4.048 4.480 0.085 0.000 0.264 14 M C 2.265 178.545 176.300 -0.033 0.000 1.063 14 M CA 4.075 59.414 55.300 0.065 0.000 1.119 14 M CB -0.143 32.536 32.600 0.132 0.000 1.377 14 M HN 0.202 8.540 8.290 0.081 0.000 0.415 15 K N -0.576 119.813 120.400 -0.018 0.000 2.031 15 K HA -0.266 4.043 4.320 -0.017 0.000 0.205 15 K C 2.428 179.000 176.600 -0.048 0.000 1.049 15 K CA 2.981 59.254 56.287 -0.023 0.000 0.939 15 K CB -0.070 32.427 32.500 -0.006 0.000 0.717 15 K HN -0.803 7.448 8.250 0.000 0.000 0.438 16 L N -1.169 120.020 121.223 -0.056 0.000 2.353 16 L HA -0.263 4.060 4.340 -0.029 0.000 0.220 16 L C 1.478 178.285 176.870 -0.104 0.000 1.133 16 L CA 2.087 56.893 54.840 -0.056 0.000 0.798 16 L CB -0.366 41.666 42.059 -0.045 0.000 0.922 16 L HN 0.125 8.327 8.230 -0.046 0.000 0.445 17 R N -1.183 119.192 120.500 -0.207 0.000 2.066 17 R HA -0.248 3.882 4.340 -0.350 0.000 0.232 17 R C 1.518 177.691 176.300 -0.211 0.000 1.131 17 R CA 2.963 58.846 56.100 -0.360 0.000 0.955 17 R CB -0.370 29.463 30.300 -0.778 0.000 0.851 17 R HN -0.416 7.565 8.270 -0.194 0.172 0.432 18 R N -3.491 116.928 120.500 -0.136 0.000 2.127 18 R HA -0.090 4.203 4.340 -0.079 0.000 0.217 18 R C 2.088 178.364 176.300 -0.040 0.000 1.074 18 R CA 1.630 57.686 56.100 -0.073 0.000 0.991 18 R CB -0.501 29.774 30.300 -0.042 0.000 0.895 18 R HN -0.634 7.558 8.270 -0.130 0.000 0.450 19 K N -1.950 118.434 120.400 -0.027 0.000 1.969 19 K HA -0.197 4.132 4.320 0.016 0.000 0.216 19 K C 1.773 178.396 176.600 0.039 0.000 1.048 19 K CA 2.410 58.704 56.287 0.011 0.000 0.948 19 K CB -0.010 32.500 32.500 0.017 0.000 0.726 19 K HN -0.100 8.124 8.250 -0.042 0.000 0.442 20 T N -5.388 109.193 114.554 0.045 0.000 2.770 20 T HA -0.082 4.389 4.350 0.202 0.000 0.258 20 T C 1.253 175.937 174.700 -0.028 0.000 1.039 20 T CA 1.412 63.572 62.100 0.100 0.000 1.143 20 T CB 1.484 70.450 68.868 0.164 0.000 0.866 20 T HN -0.538 7.713 8.240 0.019 0.000 0.428 21 G N 0.319 109.071 108.800 -0.080 0.000 2.231 21 G HA2 -0.270 3.707 3.960 -0.118 0.000 0.206 21 G HA3 -0.270 3.575 3.960 -0.192 0.000 0.206 21 G C -0.466 174.323 174.900 -0.185 0.000 0.996 21 G CA -0.529 44.477 45.100 -0.157 0.000 0.645 21 G HN -0.606 7.657 8.290 -0.045 0.000 0.498 22 Y N 1.272 121.549 120.300 -0.038 0.000 2.457 22 Y HA -0.102 4.422 4.550 -0.042 0.000 0.341 22 Y C 0.324 176.155 175.900 -0.114 0.000 1.240 22 Y CA -0.212 57.851 58.100 -0.062 0.000 1.437 22 Y CB -0.020 38.407 38.460 -0.055 0.000 1.328 22 Y HN -0.451 7.763 8.280 -0.003 0.064 0.588 23 S N 0.484 116.240 115.700 0.094 0.000 2.563 23 S HA -0.186 4.338 4.470 0.090 0.000 0.269 23 S C 0.941 175.569 174.600 0.047 0.000 1.364 23 S CA 1.293 59.540 58.200 0.078 0.000 1.010 23 S CB 0.389 63.643 63.200 0.089 0.000 0.877 23 S HN 0.255 8.643 8.310 0.131 0.000 0.549 24 F N 1.930 121.884 119.950 0.006 0.000 2.069 24 F HA -0.311 4.220 4.527 0.006 0.000 0.298 24 F C 2.081 177.869 175.800 -0.020 0.000 1.113 24 F CA 4.065 62.063 58.000 -0.003 0.000 1.214 24 F CB -0.660 38.335 39.000 -0.008 0.000 0.978 24 F HN 0.309 8.959 8.300 0.583 0.000 0.474 25 V N -3.898 116.121 119.914 0.173 0.000 2.370 25 V HA -0.508 3.647 4.120 0.058 0.000 0.252 25 V C 1.328 177.422 176.094 -0.000 0.000 1.068 25 V CA 3.669 66.005 62.300 0.060 0.000 1.061 25 V CB -1.028 30.812 31.823 0.027 0.000 0.656 25 V HN -0.030 8.290 8.190 0.216 0.000 0.455 26 N N 1.025 119.712 118.700 -0.021 0.000 2.047 26 N HA -0.188 4.495 4.740 -0.094 0.000 0.193 26 N C 2.318 177.793 175.510 -0.058 0.000 1.055 26 N CA 2.421 55.424 53.050 -0.078 0.000 0.847 26 N CB -1.028 37.372 38.487 -0.144 0.000 1.038 26 N HN -0.155 8.125 8.380 0.007 0.105 0.427 27 C N 1.060 120.340 119.300 -0.033 0.000 2.385 27 C HA -0.532 3.913 4.460 -0.026 0.000 0.275 27 C C 1.588 176.527 174.990 -0.084 0.000 1.199 27 C CA 5.427 64.418 59.018 -0.045 0.000 1.782 27 C CB -0.357 27.346 27.740 -0.062 0.000 2.068 27 C HN -0.316 7.905 8.230 -0.015 0.000 0.471 28 K N -0.567 119.799 120.400 -0.056 0.000 2.044 28 K HA -0.493 3.794 4.320 -0.055 0.000 0.210 28 K C 1.889 178.403 176.600 -0.144 0.000 1.049 28 K CA 3.688 59.936 56.287 -0.066 0.000 0.927 28 K CB -0.418 32.070 32.500 -0.020 0.000 0.713 28 K HN 0.016 8.246 8.250 -0.021 0.008 0.443 29 K N -1.429 118.861 120.400 -0.184 0.000 2.009 29 K HA -0.374 3.801 4.320 -0.242 0.000 0.210 29 K C 1.976 178.228 176.600 -0.580 0.000 1.049 29 K CA 3.399 59.498 56.287 -0.313 0.000 0.929 29 K CB -0.209 32.129 32.500 -0.269 0.000 0.714 29 K HN -0.194 7.882 8.250 -0.132 0.095 0.440 30 A N -0.887 121.522 122.820 -0.684 0.000 1.978 30 A HA -0.294 3.056 4.320 -1.616 0.000 0.220 30 A C 2.385 179.705 177.584 -0.440 0.000 1.170 30 A CA 3.014 54.560 52.037 -0.820 0.000 0.636 30 A CB -0.629 18.207 19.000 -0.273 0.000 0.810 30 A HN -0.575 7.302 8.150 -0.455 0.000 0.448 31 L N -2.385 118.678 121.223 -0.267 0.000 2.109 31 L HA -0.230 4.029 4.340 -0.136 0.000 0.207 31 L C 2.714 179.483 176.870 -0.168 0.000 1.086 31 L CA 2.657 57.397 54.840 -0.165 0.000 0.760 31 L CB -0.211 41.786 42.059 -0.104 0.000 0.910 31 L HN 0.357 8.328 8.230 -0.245 0.112 0.437 32 E N -1.088 118.991 120.200 -0.202 0.000 2.076 32 E HA -0.177 4.102 4.350 -0.118 0.000 0.190 32 E C 2.574 179.062 176.600 -0.187 0.000 0.979 32 E CA 2.701 59.003 56.400 -0.163 0.000 0.807 32 E CB -0.179 29.433 29.700 -0.146 0.000 0.761 32 E HN -0.139 7.980 8.360 -0.238 0.098 0.454 33 T N 0.951 115.323 114.554 -0.303 0.000 2.833 33 T HA -0.243 3.993 4.350 -0.189 0.000 0.269 33 T C 1.335 175.914 174.700 -0.202 0.000 1.054 33 T CA 3.177 65.102 62.100 -0.292 0.000 1.135 33 T CB 0.514 69.061 68.868 -0.535 0.000 0.869 33 T HN 0.345 8.340 8.240 -0.408 0.000 0.466 34 C N -0.679 118.494 119.300 -0.211 0.000 2.541 34 C HA 0.123 4.541 4.460 -0.070 0.000 0.284 34 C C 0.700 175.647 174.990 -0.073 0.000 1.341 34 C CA -0.617 58.337 59.018 -0.108 0.000 1.732 34 C CB 2.465 30.151 27.740 -0.089 0.000 2.126 34 C HN -0.453 7.593 8.230 -0.276 0.019 0.505 35 G N 0.335 109.084 108.800 -0.084 0.000 2.797 35 G HA2 -0.222 3.702 3.960 -0.062 0.000 0.192 35 G HA3 -0.222 3.712 3.960 -0.044 0.000 0.192 35 G C -0.183 174.690 174.900 -0.044 0.000 1.101 35 G CA -0.415 44.651 45.100 -0.058 0.000 0.930 35 G HN -0.158 7.942 8.290 -0.114 0.121 0.512 36 G N 0.942 109.711 108.800 -0.052 0.000 2.359 36 G HA2 -0.545 3.392 3.960 -0.040 0.000 0.298 36 G HA3 -0.545 3.398 3.960 -0.029 0.000 0.298 36 G C -0.992 173.893 174.900 -0.025 0.000 1.030 36 G CA 0.360 45.438 45.100 -0.036 0.000 1.149 36 G HN 0.216 8.348 8.290 -0.070 0.117 0.512 37 D N 0.530 120.914 120.400 -0.026 0.000 2.378 37 D HA 0.317 4.954 4.640 -0.005 0.000 0.265 37 D C -0.230 176.069 176.300 -0.001 0.000 1.229 37 D CA -1.047 52.947 54.000 -0.009 0.000 0.914 37 D CB 1.375 42.172 40.800 -0.005 0.000 1.140 37 D HN -0.628 7.718 8.370 -0.040 0.000 0.516 38 L N 2.528 123.752 121.223 0.001 0.000 2.082 38 L HA -0.571 3.770 4.340 0.002 0.000 0.223 38 L C 1.675 178.560 176.870 0.025 0.000 1.086 38 L CA 4.054 58.899 54.840 0.009 0.000 0.793 38 L CB -0.182 41.884 42.059 0.012 0.000 0.896 38 L HN 0.382 8.612 8.230 -0.001 0.000 0.441 39 K N -1.817 118.601 120.400 0.030 0.000 1.965 39 K HA -0.344 4.009 4.320 0.054 0.000 0.214 39 K C 1.975 178.610 176.600 0.058 0.000 1.046 39 K CA 3.651 59.965 56.287 0.045 0.000 0.944 39 K CB -0.764 31.760 32.500 0.039 0.000 0.726 39 K HN -0.001 8.257 8.250 0.023 0.005 0.441 40 Q N -3.157 116.672 119.800 0.048 0.000 2.508 40 Q HA -0.216 4.175 4.340 0.085 0.000 0.214 40 Q C 1.888 177.936 176.000 0.079 0.000 0.979 40 Q CA 2.520 58.362 55.803 0.064 0.000 0.911 40 Q CB -0.478 28.284 28.738 0.040 0.000 0.969 40 Q HN 0.285 8.576 8.270 0.034 0.000 0.504 41 A N -0.838 122.012 122.820 0.050 0.000 1.973 41 A HA 0.047 4.385 4.320 0.029 0.000 0.210 41 A C 0.847 178.476 177.584 0.075 0.000 1.200 41 A CA 1.984 54.044 52.037 0.038 0.000 0.707 41 A CB 0.297 19.287 19.000 -0.017 0.000 0.862 41 A HN 0.473 8.514 8.150 0.038 0.131 0.461 42 E N 0.082 120.311 120.200 0.047 0.000 2.107 42 E HA -0.277 4.022 4.350 -0.085 0.000 0.191 42 E C 2.315 178.897 176.600 -0.029 0.000 0.982 42 E CA 2.951 59.342 56.400 -0.015 0.000 0.809 42 E CB 0.213 29.948 29.700 0.058 0.000 0.756 42 E HN -0.001 8.195 8.360 0.051 0.195 0.459 43 I N -1.170 119.470 120.570 0.115 0.000 2.315 43 I HA -0.327 3.989 4.170 0.244 0.000 0.248 43 I C 1.519 177.727 176.117 0.150 0.000 1.117 43 I CA 3.881 65.279 61.300 0.164 0.000 1.404 43 I CB -0.062 38.021 38.000 0.138 0.000 1.071 43 I HN -0.328 7.951 8.210 0.115 0.000 0.419 44 W N 0.555 121.847 121.300 -0.014 0.000 2.309 44 W HA -0.449 4.210 4.660 -0.003 0.000 0.326 44 W C 1.124 177.629 176.519 -0.023 0.000 1.222 44 W CA 5.066 62.401 57.345 -0.015 0.000 1.237 44 W CB -0.181 29.268 29.460 -0.019 0.000 1.180 44 W HN -0.831 7.530 8.180 0.301 0.000 0.456 45 L N -2.837 118.613 121.223 0.377 0.000 2.011 45 L HA -0.725 3.769 4.340 0.256 0.000 0.225 45 L C 2.258 179.105 176.870 -0.039 0.000 1.084 45 L CA 3.760 58.678 54.840 0.130 0.000 0.791 45 L CB -0.679 41.367 42.059 -0.022 0.000 0.898 45 L HN -0.610 7.967 8.230 0.578 0.000 0.440 46 H N -2.438 116.708 119.070 0.125 0.000 2.319 46 H HA -0.289 4.402 4.556 0.224 0.000 0.297 46 H C 2.987 178.233 175.328 -0.138 0.000 1.097 46 H CA 1.993 58.094 56.048 0.089 0.000 1.285 46 H CB -0.808 29.018 29.762 0.107 0.000 1.368 46 H HN -0.672 7.484 8.280 -0.207 0.000 0.495 47 K N -0.584 119.765 120.400 -0.086 0.000 1.991 47 K HA -0.426 3.797 4.320 -0.162 0.000 0.212 47 K C 2.449 178.767 176.600 -0.471 0.000 1.049 47 K CA 3.874 60.014 56.287 -0.244 0.000 0.932 47 K CB -0.103 32.247 32.500 -0.250 0.000 0.717 47 K HN 0.004 8.164 8.250 -0.026 0.075 0.441 48 E N -1.687 118.065 120.200 -0.747 0.000 2.097 48 E HA -0.346 3.546 4.350 -0.763 0.000 0.196 48 E C 2.227 178.077 176.600 -1.251 0.000 1.000 48 E CA 2.649 58.476 56.400 -0.955 0.000 0.804 48 E CB -0.465 28.573 29.700 -1.103 0.000 0.740 48 E HN -0.099 7.772 8.360 -0.815 0.000 0.454 49 A N -0.790 121.163 122.820 -1.445 0.000 1.883 49 A HA -0.315 2.447 4.320 -2.597 0.000 0.217 49 A C 2.421 179.585 177.584 -0.700 0.000 1.186 49 A CA 3.250 54.451 52.037 -1.393 0.000 0.624 49 A CB -1.005 17.781 19.000 -0.357 0.000 0.822 49 A HN 0.160 7.700 8.150 -1.006 0.006 0.444 50 Q N -2.513 117.033 119.800 -0.423 0.000 2.112 50 Q HA -0.336 3.884 4.340 -0.201 0.000 0.206 50 Q C 1.973 177.801 176.000 -0.286 0.000 0.987 50 Q CA 2.579 58.222 55.803 -0.267 0.000 0.858 50 Q CB -0.091 28.534 28.738 -0.188 0.000 0.905 50 Q HN -0.391 7.578 8.270 -0.383 0.072 0.420 51 K N -2.385 117.801 120.400 -0.357 0.000 1.995 51 K HA -0.176 4.018 4.320 -0.209 0.000 0.207 51 K C 2.515 178.932 176.600 -0.304 0.000 1.041 51 K CA 2.003 58.117 56.287 -0.288 0.000 0.942 51 K CB 0.189 32.523 32.500 -0.278 0.000 0.731 51 K HN -0.621 7.363 8.250 -0.433 0.006 0.439 52 E N -2.756 117.174 120.200 -0.450 0.000 2.021 52 E HA -0.247 3.982 4.350 -0.203 0.000 0.200 52 E C 1.343 177.760 176.600 -0.306 0.000 1.015 52 E CA 1.878 58.050 56.400 -0.379 0.000 0.824 52 E CB 0.586 29.958 29.700 -0.547 0.000 0.762 52 E HN 0.104 8.110 8.360 -0.590 0.000 0.454 53 G N -2.281 106.246 108.800 -0.455 0.000 2.455 53 G HA2 -0.184 3.714 3.960 -0.191 0.000 0.169 53 G HA3 -0.184 3.709 3.960 -0.112 0.000 0.169 53 G C -0.119 174.774 174.900 -0.012 0.000 1.074 53 G CA -0.577 44.405 45.100 -0.196 0.000 0.796 53 G HN 0.001 7.714 8.290 -0.799 0.097 0.489 54 W N 0.208 121.530 121.300 0.036 0.000 2.353 54 W HA -0.257 4.435 4.660 0.053 0.000 0.319 54 W C 0.109 176.674 176.519 0.077 0.000 1.207 54 W CA 1.050 58.438 57.345 0.071 0.000 1.291 54 W CB -0.077 29.459 29.460 0.127 0.000 1.159 54 W HN -0.414 7.478 8.180 -0.481 0.000 0.478 55 S N -3.085 112.803 115.700 0.314 0.000 2.549 55 S HA 0.167 4.737 4.470 0.166 0.000 0.297 55 S C 0.965 175.622 174.600 0.095 0.000 1.115 55 S CA -1.592 56.719 58.200 0.185 0.000 1.059 55 S CB 2.016 65.326 63.200 0.182 0.000 1.046 55 S HN -0.464 8.044 8.310 0.329 0.000 0.506 56 K N 5.119 125.557 120.400 0.064 0.000 1.991 56 K HA -0.277 4.059 4.320 0.026 0.000 0.212 56 K C 0.717 177.328 176.600 0.018 0.000 1.049 56 K CA 1.326 57.633 56.287 0.032 0.000 0.932 56 K CB 0.047 32.563 32.500 0.026 0.000 0.717 56 K HN 0.435 8.726 8.250 0.069 0.000 0.441 57 A N -0.245 122.587 122.820 0.018 0.000 2.632 57 A HA -0.217 4.101 4.320 -0.003 0.000 0.229 57 A C -0.773 176.809 177.584 -0.004 0.000 1.047 57 A CA 0.284 52.323 52.037 0.004 0.000 0.754 57 A CB 0.485 19.486 19.000 0.002 0.000 0.969 57 A HN -0.093 8.072 8.150 0.025 0.000 0.509 58 A N 1.985 124.793 122.820 -0.019 0.000 2.404 58 A HA -0.011 4.287 4.320 -0.035 0.000 0.273 58 A C 0.253 177.813 177.584 -0.040 0.000 1.144 58 A CA -0.175 51.843 52.037 -0.032 0.000 0.806 58 A CB 0.310 19.289 19.000 -0.034 0.000 1.080 58 A HN 0.235 8.374 8.150 -0.019 0.000 0.509 59 S N 3.119 118.792 115.700 -0.044 0.000 2.338 59 S HA -0.184 4.255 4.470 -0.051 0.000 0.218 59 S C 0.608 175.165 174.600 -0.071 0.000 1.032 59 S CA 1.472 59.642 58.200 -0.050 0.000 0.999 59 S CB 0.293 63.473 63.200 -0.033 0.000 0.905 59 S HN 0.442 8.721 8.310 -0.051 0.000 0.439 60 G N -0.069 108.694 108.800 -0.061 0.000 2.299 60 G HA2 -0.077 3.854 3.960 -0.049 0.000 0.219 60 G HA3 -0.077 3.851 3.960 -0.054 0.000 0.219 60 G C -2.831 172.041 174.900 -0.048 0.000 2.786 60 G CA -0.771 44.297 45.100 -0.053 0.000 1.025 60 G HN -0.319 7.933 8.290 -0.064 0.000 0.582 61 P HA 0.065 4.447 4.420 -0.063 0.000 0.270 61 P C -1.110 176.167 177.300 -0.039 0.000 1.242 61 P CA -0.345 62.724 63.100 -0.053 0.000 0.768 61 P CB 0.354 32.021 31.700 -0.054 0.000 0.820 62 S N 3.371 119.050 115.700 -0.035 0.000 2.607 62 S HA 0.260 4.717 4.470 -0.022 0.000 0.303 62 S C -0.562 174.024 174.600 -0.023 0.000 1.086 62 S CA -0.881 57.304 58.200 -0.023 0.000 0.995 62 S CB 2.279 65.471 63.200 -0.014 0.000 1.084 62 S HN 0.127 8.412 8.310 -0.041 0.000 0.507 63 S N 2.167 117.857 115.700 -0.016 0.000 2.646 63 S HA 0.145 4.604 4.470 -0.019 0.000 0.276 63 S C 0.880 175.475 174.600 -0.009 0.000 1.222 63 S CA 0.412 58.603 58.200 -0.015 0.000 1.014 63 S CB 0.672 63.864 63.200 -0.013 0.000 0.991 63 S HN 0.227 8.528 8.310 -0.014 0.000 0.533 64 G N 0.000 108.795 108.800 -0.008 0.000 5.446 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 64 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 64 G HN 0.000 8.284 8.290 -0.010 0.000 0.925