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 2dig_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMPS RKFADGEVVR GRWPGSSLYY EVEILSHDST SQLYTVKYKD DATA SEQUENCE GTELELKEND IKSGPSSG 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N -0.345 115.353 115.700 -0.003 0.000 3.628 2 S HA -0.268 4.201 4.470 -0.002 0.000 0.373 2 S C -0.970 173.628 174.600 -0.003 0.000 0.968 2 S CA 0.534 58.733 58.200 -0.002 0.000 1.215 2 S CB 0.155 63.353 63.200 -0.002 0.000 0.912 2 S HN 0.214 8.523 8.310 -0.002 0.000 0.495 3 S N -0.033 115.664 115.700 -0.004 0.000 2.537 3 S HA 0.088 4.555 4.470 -0.004 0.000 0.270 3 S C -0.412 174.185 174.600 -0.006 0.000 1.142 3 S CA -0.011 58.186 58.200 -0.004 0.000 0.870 3 S CB 1.208 64.405 63.200 -0.005 0.000 1.112 3 S HN -0.544 7.763 8.310 -0.004 0.000 0.466 4 G N 4.687 113.484 108.800 -0.006 0.000 3.532 4 G HA2 -0.228 3.726 3.960 -0.010 0.000 0.196 4 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.196 4 G C -0.856 174.040 174.900 -0.007 0.000 2.074 4 G CA 0.079 45.174 45.100 -0.008 0.000 1.323 4 G HN 0.369 8.656 8.290 -0.005 0.000 0.439 5 S N 4.448 120.145 115.700 -0.005 0.000 2.494 5 S HA 0.089 4.557 4.470 -0.004 0.000 0.312 5 S C -0.834 173.765 174.600 -0.002 0.000 1.121 5 S CA 0.627 58.825 58.200 -0.003 0.000 1.068 5 S CB -0.117 63.083 63.200 -0.001 0.000 1.141 5 S HN 0.075 8.382 8.310 -0.004 0.000 0.527 6 S N 5.275 120.974 115.700 -0.002 0.000 2.603 6 S HA 0.172 4.642 4.470 -0.000 0.000 0.274 6 S C -0.255 174.344 174.600 -0.001 0.000 1.168 6 S CA 0.179 58.378 58.200 -0.001 0.000 0.963 6 S CB 1.915 65.113 63.200 -0.002 0.000 1.078 6 S HN 0.045 8.353 8.310 -0.003 0.000 0.477 7 G N 5.995 114.796 108.800 0.001 0.000 3.076 7 G HA2 -0.234 3.727 3.960 0.002 0.000 0.256 7 G HA3 -0.234 3.727 3.960 0.001 0.000 0.256 7 G C -0.965 173.937 174.900 0.004 0.000 1.589 7 G CA 0.064 45.165 45.100 0.002 0.000 1.044 7 G HN 0.227 8.518 8.290 0.001 0.000 0.563 8 M N 2.689 122.292 119.600 0.004 0.000 2.528 8 M HA 0.419 4.904 4.480 0.009 0.000 0.321 8 M C -2.464 173.841 176.300 0.009 0.000 1.153 8 M CA -3.485 51.820 55.300 0.008 0.000 0.951 8 M CB 0.444 33.049 32.600 0.010 0.000 1.705 8 M HN 0.032 8.324 8.290 0.003 0.000 0.451 9 P HA 0.118 4.546 4.420 0.013 0.000 0.268 9 P C -1.063 176.248 177.300 0.018 0.000 1.282 9 P CA -0.082 63.029 63.100 0.018 0.000 0.880 9 P CB -0.684 31.034 31.700 0.030 0.000 0.971 10 S N 4.100 119.801 115.700 0.002 0.000 2.498 10 S HA -0.109 4.359 4.470 -0.003 0.000 0.281 10 S C -0.061 174.527 174.600 -0.021 0.000 1.265 10 S CA 0.196 58.389 58.200 -0.011 0.000 1.071 10 S CB 0.708 63.892 63.200 -0.028 0.000 0.894 10 S HN 0.021 8.329 8.310 -0.002 0.000 0.491 11 R N 5.822 126.313 120.500 -0.015 0.000 2.312 11 R HA 0.066 4.386 4.340 -0.032 0.000 0.311 11 R C 0.188 176.399 176.300 -0.147 0.000 1.004 11 R CA -0.282 55.800 56.100 -0.029 0.000 0.902 11 R CB 0.765 31.102 30.300 0.062 0.000 1.073 11 R HN 0.228 8.498 8.270 0.001 0.000 0.457 12 K N 4.087 124.301 120.400 -0.310 0.000 2.184 12 K HA -0.330 3.668 4.320 -0.537 0.000 0.210 12 K C -0.613 175.428 176.600 -0.930 0.000 1.048 12 K CA 2.281 58.135 56.287 -0.722 0.000 0.931 12 K CB 0.329 32.183 32.500 -1.077 0.000 0.718 12 K HN 0.549 8.660 8.250 -0.231 0.000 0.465 13 F N -4.523 115.380 119.950 -0.079 0.000 2.588 13 F HA 0.144 4.639 4.527 -0.053 0.000 0.314 13 F C -1.594 174.223 175.800 0.027 0.000 1.069 13 F CA -1.948 56.023 58.000 -0.048 0.000 0.931 13 F CB 2.795 41.733 39.000 -0.104 0.000 1.260 13 F HN -0.683 7.487 8.300 -0.181 0.022 0.465 14 A N -0.198 122.748 122.820 0.209 0.000 2.261 14 A HA 0.192 4.590 4.320 0.130 0.000 0.323 14 A C -1.028 176.637 177.584 0.136 0.000 1.107 14 A CA -1.581 50.539 52.037 0.138 0.000 0.883 14 A CB 1.305 20.356 19.000 0.084 0.000 1.251 14 A HN 0.008 8.290 8.150 0.219 0.000 0.502 15 D N -1.724 118.737 120.400 0.101 0.000 2.343 15 D HA -0.268 4.430 4.640 0.097 0.000 0.255 15 D C 0.435 176.770 176.300 0.058 0.000 1.187 15 D CA 0.061 54.111 54.000 0.082 0.000 0.875 15 D CB -0.427 40.412 40.800 0.065 0.000 1.136 15 D HN -0.214 8.209 8.370 0.088 0.000 0.469 16 G N 5.238 114.067 108.800 0.048 0.000 2.299 16 G HA2 -0.498 3.668 3.960 0.022 0.000 0.237 16 G HA3 -0.498 3.480 3.960 0.030 0.000 0.237 16 G C -0.330 174.585 174.900 0.025 0.000 1.027 16 G CA -0.055 45.063 45.100 0.030 0.000 0.619 16 G HN 0.369 8.583 8.290 0.052 0.107 0.513 17 E N 1.668 121.892 120.200 0.039 0.000 2.534 17 E HA -0.190 4.179 4.350 0.032 0.000 0.264 17 E C -0.617 175.987 176.600 0.006 0.000 0.981 17 E CA 0.710 57.132 56.400 0.037 0.000 0.948 17 E CB 0.632 30.377 29.700 0.074 0.000 0.934 17 E HN -0.376 7.915 8.360 0.056 0.102 0.459 18 V N 6.966 126.881 119.914 0.001 0.000 2.334 18 V HA 0.163 4.405 4.120 -0.039 -0.144 0.267 18 V C -0.341 175.735 176.094 -0.031 0.000 1.040 18 V CA -0.437 61.851 62.300 -0.020 0.000 0.866 18 V CB -0.214 31.606 31.823 -0.006 0.000 1.019 18 V HN 0.105 8.302 8.190 0.013 0.000 0.468 19 V N 1.563 121.428 119.914 -0.082 0.000 3.204 19 V HA 0.434 4.523 4.120 -0.051 0.000 0.316 19 V C -1.754 174.280 176.094 -0.099 0.000 1.160 19 V CA -3.144 59.092 62.300 -0.107 0.000 1.044 19 V CB 3.041 34.718 31.823 -0.243 0.000 1.136 19 V HN 0.244 8.366 8.190 -0.112 0.000 0.455 20 R N -0.861 119.591 120.500 -0.079 0.000 2.207 20 R HA 0.731 5.330 4.340 0.042 -0.233 0.334 20 R C -0.067 176.273 176.300 0.066 0.000 1.013 20 R CA -2.457 53.648 56.100 0.008 0.000 0.858 20 R CB 0.312 30.611 30.300 -0.002 0.000 1.094 20 R HN 0.742 8.956 8.270 -0.093 0.000 0.457 21 G N 1.629 110.503 108.800 0.123 0.000 2.416 21 G HA2 0.514 4.551 3.960 0.128 0.000 0.329 21 G HA3 0.514 4.500 3.960 0.043 0.000 0.329 21 G C -2.579 172.507 174.900 0.310 0.000 1.173 21 G CA -1.591 43.603 45.100 0.158 0.000 0.929 21 G HN 0.890 9.252 8.290 0.121 0.000 0.475 22 R N 6.355 126.972 120.500 0.194 0.000 2.248 22 R HA 0.111 4.497 4.340 -0.122 -0.119 0.337 22 R C -0.429 175.977 176.300 0.177 0.000 1.106 22 R CA -1.036 55.040 56.100 -0.040 0.000 0.959 22 R CB 0.728 30.785 30.300 -0.405 0.000 1.075 22 R HN -0.171 8.212 8.270 0.189 0.000 0.480 23 W N 9.502 130.912 121.300 0.183 0.000 2.231 23 W HA -0.001 4.779 4.660 0.199 0.000 0.341 23 W C -2.073 174.468 176.519 0.036 0.000 1.298 23 W CA -1.554 55.876 57.345 0.141 0.000 1.266 23 W CB 0.519 30.017 29.460 0.063 0.000 1.172 23 W HN -0.302 8.243 8.180 0.610 0.000 0.568 24 P HA -0.111 4.293 4.420 -0.026 0.000 0.269 24 P C -0.869 176.530 177.300 0.167 0.000 1.252 24 P CA 0.735 63.771 63.100 -0.107 0.000 0.780 24 P CB -0.489 31.038 31.700 -0.289 0.000 0.829 25 G N 5.718 114.623 108.800 0.175 0.000 2.349 25 G HA2 -0.244 3.779 3.960 0.104 0.000 0.213 25 G HA3 -0.244 3.845 3.960 0.214 0.000 0.213 25 G C 0.449 175.453 174.900 0.174 0.000 1.044 25 G CA 0.220 45.426 45.100 0.177 0.000 0.633 25 G HN 0.193 8.548 8.290 0.109 0.000 0.506 26 S N 2.343 118.210 115.700 0.278 0.000 2.470 26 S HA -0.103 4.417 4.470 0.084 0.000 0.225 26 S C 0.851 175.511 174.600 0.100 0.000 1.006 26 S CA 0.752 59.047 58.200 0.159 0.000 0.934 26 S CB 0.569 63.864 63.200 0.158 0.000 0.778 26 S HN -0.211 8.338 8.310 0.533 0.080 0.517 27 S N -0.727 115.021 115.700 0.079 0.000 3.533 27 S HA -0.321 4.095 4.470 -0.090 0.000 0.347 27 S C -1.261 173.245 174.600 -0.157 0.000 1.101 27 S CA 1.740 59.910 58.200 -0.051 0.000 1.009 27 S CB -2.205 60.977 63.200 -0.030 0.000 0.916 27 S HN -0.465 7.898 8.310 0.143 0.033 0.496 28 L N -0.824 120.315 121.223 -0.139 0.000 2.408 28 L HA 0.296 4.440 4.340 -0.327 0.000 0.268 28 L C -1.511 175.081 176.870 -0.464 0.000 0.986 28 L CA -1.249 53.398 54.840 -0.322 0.000 0.820 28 L CB 3.891 45.764 42.059 -0.310 0.000 1.303 28 L HN -0.833 7.396 8.230 0.038 0.024 0.411 29 Y N 0.788 120.916 120.300 -0.286 0.000 2.393 29 Y HA 0.026 4.685 4.550 -0.001 -0.110 0.338 29 Y C 0.331 176.020 175.900 -0.351 0.000 1.029 29 Y CA 0.169 58.162 58.100 -0.178 0.000 1.239 29 Y CB -0.065 38.336 38.460 -0.099 0.000 1.170 29 Y HN 0.155 8.305 8.280 -0.216 0.000 0.515 30 Y N 2.057 122.521 120.300 0.273 0.000 2.598 30 Y HA 0.143 4.794 4.550 0.168 0.000 0.340 30 Y C -1.308 174.676 175.900 0.141 0.000 1.038 30 Y CA -1.994 56.238 58.100 0.220 0.000 1.100 30 Y CB 4.097 42.748 38.460 0.317 0.000 1.281 30 Y HN 0.781 9.196 8.280 0.409 0.110 0.488 31 E N 2.003 122.366 120.200 0.272 0.000 2.159 31 E HA 0.018 4.411 4.350 0.071 0.000 0.272 31 E C -0.560 176.065 176.600 0.042 0.000 1.138 31 E CA 0.426 56.897 56.400 0.118 0.000 0.915 31 E CB -0.598 29.161 29.700 0.098 0.000 1.028 31 E HN 0.280 8.839 8.360 0.332 0.000 0.423 32 V N 0.328 120.197 119.914 -0.075 0.000 3.074 32 V HA 0.797 4.892 4.120 -0.216 -0.105 0.314 32 V C -2.557 173.443 176.094 -0.157 0.000 1.117 32 V CA -3.161 59.001 62.300 -0.230 0.000 1.014 32 V CB 4.205 35.714 31.823 -0.523 0.000 1.057 32 V HN 0.617 8.773 8.190 -0.058 0.000 0.438 33 E N 0.581 120.694 120.200 -0.145 0.000 2.202 33 E HA 0.554 5.008 4.350 -0.072 -0.148 0.272 33 E C -0.514 176.038 176.600 -0.080 0.000 0.951 33 E CA -2.863 53.488 56.400 -0.083 0.000 0.813 33 E CB 3.673 33.350 29.700 -0.039 0.000 1.151 33 E HN 0.058 8.314 8.360 -0.174 0.000 0.398 34 I N 3.158 123.703 120.570 -0.041 0.000 2.396 34 I HA -0.106 4.058 4.170 -0.009 0.000 0.289 34 I C -0.155 175.983 176.117 0.035 0.000 1.056 34 I CA -0.111 61.193 61.300 0.006 0.000 1.365 34 I CB -1.549 36.485 38.000 0.057 0.000 1.407 34 I HN 0.216 8.408 8.210 -0.030 0.000 0.509 35 L N 7.878 129.126 121.223 0.042 0.000 2.435 35 L HA 0.332 4.691 4.340 0.032 0.000 0.195 35 L C 0.406 177.305 176.870 0.048 0.000 1.072 35 L CA 0.744 55.606 54.840 0.037 0.000 0.833 35 L CB 0.992 43.065 42.059 0.022 0.000 1.081 35 L HN 0.691 8.949 8.230 0.046 0.000 0.485 36 S N -4.295 111.440 115.700 0.057 0.000 2.671 36 S HA 0.207 4.705 4.470 0.046 0.000 0.277 36 S C -2.330 172.285 174.600 0.025 0.000 1.165 36 S CA -0.460 57.761 58.200 0.035 0.000 0.822 36 S CB 2.519 65.714 63.200 -0.009 0.000 1.150 36 S HN -0.454 7.896 8.310 0.067 0.000 0.479 37 H N 1.991 120.930 119.070 -0.218 0.000 3.108 37 H HA 0.308 4.403 4.556 -0.769 0.000 0.329 37 H C -1.891 173.195 175.328 -0.403 0.000 0.978 37 H CA -0.110 55.587 56.048 -0.586 0.000 1.413 37 H CB 1.952 31.230 29.762 -0.807 0.000 1.670 37 H HN 0.260 8.502 8.280 -0.063 0.000 0.512 38 D N 7.685 127.761 120.400 -0.539 0.000 2.280 38 D HA 0.254 4.633 4.640 -0.434 0.000 0.243 38 D C -0.884 175.100 176.300 -0.527 0.000 1.129 38 D CA 0.277 54.008 54.000 -0.448 0.000 0.848 38 D CB 1.472 42.157 40.800 -0.193 0.000 1.107 38 D HN 0.586 8.651 8.370 -0.333 0.105 0.471 39 S N 3.529 118.920 115.700 -0.514 0.000 2.425 39 S HA -0.178 4.165 4.470 -0.213 0.000 0.225 39 S C 2.178 176.716 174.600 -0.104 0.000 1.024 39 S CA 3.344 61.376 58.200 -0.280 0.000 0.951 39 S CB -0.020 63.052 63.200 -0.213 0.000 0.796 39 S HN 0.519 8.547 8.310 -0.471 0.000 0.498 40 T N 4.635 119.124 114.554 -0.108 0.000 2.620 40 T HA -0.261 4.064 4.350 -0.043 0.000 0.267 40 T C 0.429 175.116 174.700 -0.023 0.000 1.044 40 T CA 3.907 65.974 62.100 -0.055 0.000 1.161 40 T CB 0.117 68.951 68.868 -0.056 0.000 0.862 40 T HN 0.078 8.228 8.240 -0.149 0.000 0.438 41 S N -2.299 113.390 115.700 -0.018 0.000 2.754 41 S HA 0.171 4.655 4.470 0.023 0.000 0.247 41 S C -1.300 173.336 174.600 0.061 0.000 1.031 41 S CA -0.247 57.964 58.200 0.018 0.000 1.014 41 S CB -0.414 62.793 63.200 0.012 0.000 0.918 41 S HN -0.082 8.201 8.310 -0.045 0.000 0.519 42 Q N -2.656 117.191 119.800 0.078 0.000 2.435 42 Q HA -0.456 4.146 4.340 0.280 -0.094 0.286 42 Q C -1.598 174.564 176.000 0.270 0.000 1.229 42 Q CA 1.242 57.175 55.803 0.216 0.000 0.884 42 Q CB -2.720 26.158 28.738 0.232 0.000 1.245 42 Q HN -0.362 7.711 8.270 0.026 0.213 0.488 43 L N -1.584 119.723 121.223 0.140 0.000 2.264 43 L HA 0.051 4.531 4.340 0.234 0.000 0.289 43 L C -1.310 175.647 176.870 0.145 0.000 1.044 43 L CA -0.895 54.040 54.840 0.159 0.000 0.807 43 L CB 0.659 42.755 42.059 0.061 0.000 1.192 43 L HN -0.547 7.686 8.230 0.041 0.021 0.425 44 Y N 4.802 125.173 120.300 0.117 0.000 2.313 44 Y HA 0.189 4.943 4.550 0.180 -0.096 0.332 44 Y C 0.043 175.959 175.900 0.026 0.000 1.071 44 Y CA -0.374 57.789 58.100 0.106 0.000 1.169 44 Y CB 1.689 40.184 38.460 0.058 0.000 1.192 44 Y HN 1.000 9.456 8.280 0.488 0.117 0.487 45 T N 6.988 121.613 114.554 0.119 0.000 2.762 45 T HA 0.631 5.279 4.350 0.045 -0.271 0.303 45 T C -0.694 174.030 174.700 0.039 0.000 0.977 45 T CA 0.130 62.263 62.100 0.055 0.000 0.961 45 T CB 0.028 68.909 68.868 0.022 0.000 0.944 45 T HN 0.572 8.747 8.240 0.093 0.121 0.481 46 V N 2.023 121.935 119.914 -0.004 0.000 2.881 46 V HA 1.022 5.258 4.120 -0.054 -0.148 0.316 46 V C -2.138 173.900 176.094 -0.093 0.000 1.070 46 V CA -3.678 58.572 62.300 -0.082 0.000 0.976 46 V CB 2.982 34.689 31.823 -0.193 0.000 1.038 46 V HN -0.048 8.143 8.190 0.002 0.000 0.446 47 K N 0.497 120.826 120.400 -0.119 0.000 2.270 47 K HA 0.803 5.395 4.320 0.064 -0.234 0.255 47 K C -0.633 175.902 176.600 -0.108 0.000 0.936 47 K CA -2.143 54.123 56.287 -0.034 0.000 0.809 47 K CB 3.967 36.475 32.500 0.015 0.000 1.131 47 K HN 0.121 8.293 8.250 -0.129 0.000 0.427 48 Y N 2.691 123.045 120.300 0.089 0.000 2.458 48 Y HA 0.210 4.819 4.550 0.098 0.000 0.322 48 Y C 1.948 177.882 175.900 0.057 0.000 1.259 48 Y CA -0.268 57.891 58.100 0.098 0.000 1.302 48 Y CB 2.031 40.587 38.460 0.160 0.000 1.314 48 Y HN 0.511 8.907 8.280 0.376 0.109 0.509 49 K N -0.581 119.946 120.400 0.211 0.000 2.152 49 K HA -0.335 4.036 4.320 0.085 0.000 0.206 49 K C 0.164 176.817 176.600 0.088 0.000 1.048 49 K CA 2.528 58.881 56.287 0.110 0.000 0.933 49 K CB -0.314 32.234 32.500 0.080 0.000 0.721 49 K HN 0.467 8.875 8.250 0.263 0.000 0.447 50 D N -1.839 118.618 120.400 0.095 0.000 2.504 50 D HA 0.002 4.659 4.640 0.028 0.000 0.243 50 D C -0.706 175.643 176.300 0.082 0.000 1.203 50 D CA -1.055 52.974 54.000 0.048 0.000 0.847 50 D CB -0.653 40.136 40.800 -0.019 0.000 0.973 50 D HN -0.434 7.998 8.370 0.134 0.018 0.490 51 G N 0.113 108.976 108.800 0.105 0.000 2.372 51 G HA2 -0.380 3.640 3.960 0.100 0.000 0.290 51 G HA3 -0.380 3.622 3.960 0.071 0.000 0.290 51 G C -0.801 174.177 174.900 0.130 0.000 0.965 51 G CA 1.010 46.171 45.100 0.101 0.000 1.263 51 G HN -0.528 7.697 8.290 0.106 0.129 0.498 52 T N 1.921 116.606 114.554 0.218 0.000 2.848 52 T HA 0.223 4.672 4.350 0.165 0.000 0.285 52 T C -1.499 173.377 174.700 0.293 0.000 0.995 52 T CA -0.319 61.932 62.100 0.252 0.000 0.970 52 T CB 2.565 71.626 68.868 0.321 0.000 0.976 52 T HN -0.717 7.687 8.240 0.273 0.000 0.441 53 E N 6.311 126.607 120.200 0.159 0.000 2.166 53 E HA 0.881 5.553 4.350 0.133 -0.243 0.275 53 E C -1.083 175.547 176.600 0.049 0.000 0.941 53 E CA -0.828 55.636 56.400 0.107 0.000 0.784 53 E CB 2.136 31.869 29.700 0.055 0.000 1.115 53 E HN 0.259 8.687 8.360 0.114 0.000 0.399 54 L N 2.881 124.130 121.223 0.043 0.000 2.397 54 L HA 0.425 4.715 4.340 -0.084 0.000 0.251 54 L C -1.408 175.451 176.870 -0.018 0.000 1.064 54 L CA -1.544 53.268 54.840 -0.047 0.000 0.859 54 L CB 4.694 46.661 42.059 -0.153 0.000 1.468 54 L HN 0.077 8.350 8.230 0.072 0.000 0.411 55 E N 0.593 120.770 120.200 -0.039 0.000 2.102 55 E HA 0.562 5.165 4.350 0.038 -0.230 0.263 55 E C -0.973 175.639 176.600 0.019 0.000 0.894 55 E CA -0.947 55.458 56.400 0.007 0.000 0.746 55 E CB 0.868 30.569 29.700 0.001 0.000 1.129 55 E HN 0.116 8.425 8.360 -0.084 0.000 0.416 56 L N 4.871 126.133 121.223 0.065 0.000 2.322 56 L HA 0.340 4.703 4.340 0.039 0.000 0.281 56 L C -0.213 176.740 176.870 0.138 0.000 1.014 56 L CA -1.384 53.495 54.840 0.065 0.000 0.815 56 L CB 2.073 44.152 42.059 0.033 0.000 1.247 56 L HN 0.782 9.067 8.230 0.092 0.000 0.421 57 K N 3.333 123.806 120.400 0.122 0.000 2.397 57 K HA -0.095 4.598 4.320 0.242 -0.227 0.265 57 K C 1.401 178.087 176.600 0.144 0.000 0.982 57 K CA 0.430 56.819 56.287 0.169 0.000 0.931 57 K CB 0.391 32.961 32.500 0.117 0.000 0.943 57 K HN 0.526 8.826 8.250 0.083 0.000 0.501 58 E N 1.546 121.860 120.200 0.190 0.000 2.171 58 E HA -0.490 3.716 4.350 -0.239 0.000 0.197 58 E C 0.693 177.342 176.600 0.082 0.000 0.997 58 E CA 3.620 60.045 56.400 0.043 0.000 0.810 58 E CB -0.013 29.757 29.700 0.117 0.000 0.738 58 E HN -0.153 8.377 8.360 0.284 0.000 0.467 59 N N -2.173 116.580 118.700 0.089 0.000 2.207 59 N HA -0.266 4.524 4.740 0.082 0.000 0.182 59 N C 0.696 176.274 175.510 0.113 0.000 1.020 59 N CA 2.456 55.559 53.050 0.089 0.000 0.858 59 N CB -0.233 38.301 38.487 0.077 0.000 0.991 59 N HN 0.053 8.466 8.380 0.100 0.026 0.427 60 D N -1.239 119.224 120.400 0.106 0.000 2.182 60 D HA -0.201 4.545 4.640 0.177 0.000 0.201 60 D C 0.249 176.649 176.300 0.167 0.000 0.986 60 D CA 3.264 57.345 54.000 0.135 0.000 0.847 60 D CB 0.159 41.007 40.800 0.080 0.000 0.942 60 D HN -0.064 8.281 8.370 0.091 0.079 0.467 61 I N -1.641 118.946 120.570 0.029 0.000 2.428 61 I HA -0.021 4.241 4.170 -0.065 -0.131 0.289 61 I C -1.183 174.922 176.117 -0.021 0.000 1.019 61 I CA 0.451 61.667 61.300 -0.140 0.000 1.351 61 I CB 0.574 38.187 38.000 -0.646 0.000 1.412 61 I HN -0.729 7.460 8.210 0.011 0.028 0.513 62 K N 4.912 125.268 120.400 -0.074 0.000 2.477 62 K HA 0.422 4.824 4.320 0.138 0.000 0.255 62 K C -2.053 174.530 176.600 -0.028 0.000 0.952 62 K CA -1.345 54.926 56.287 -0.027 0.000 0.826 62 K CB 4.726 37.083 32.500 -0.238 0.000 1.331 62 K HN 0.935 9.122 8.250 -0.104 0.000 0.437 63 S N -0.220 115.515 115.700 0.057 0.000 2.638 63 S HA 0.353 4.823 4.470 0.000 0.000 0.302 63 S C -0.325 174.267 174.600 -0.013 0.000 1.096 63 S CA -1.756 56.468 58.200 0.041 0.000 0.953 63 S CB 1.320 64.604 63.200 0.140 0.000 1.107 63 S HN 0.130 8.489 8.310 0.080 0.000 0.503 64 G N 0.377 109.168 108.800 -0.015 0.000 3.217 64 G HA2 0.466 4.405 3.960 -0.036 0.000 0.213 64 G HA3 0.466 4.407 3.960 -0.032 0.000 0.213 64 G C -2.595 172.297 174.900 -0.014 0.000 1.294 64 G CA -0.958 44.127 45.100 -0.026 0.000 0.987 64 G HN 0.147 8.435 8.290 -0.004 0.000 0.584 65 P HA 0.191 4.604 4.420 -0.011 0.000 0.271 65 P C -0.857 176.440 177.300 -0.005 0.000 1.216 65 P CA -0.154 62.939 63.100 -0.011 0.000 0.771 65 P CB 0.874 32.567 31.700 -0.012 0.000 0.864 66 S N 1.965 117.663 115.700 -0.003 0.000 2.565 66 S HA -0.002 4.471 4.470 0.004 0.000 0.276 66 S C 0.426 175.027 174.600 0.001 0.000 1.326 66 S CA 0.290 58.491 58.200 0.001 0.000 1.045 66 S CB 0.715 63.917 63.200 0.002 0.000 0.918 66 S HN -0.033 8.274 8.310 -0.004 0.000 0.505 67 S N 2.753 118.454 115.700 0.003 0.000 2.547 67 S HA 0.246 4.717 4.470 0.002 0.000 0.281 67 S C -0.741 173.862 174.600 0.004 0.000 1.118 67 S CA -0.421 57.781 58.200 0.003 0.000 0.947 67 S CB 1.580 64.781 63.200 0.003 0.000 1.053 67 S HN 0.112 8.424 8.310 0.005 0.000 0.482 68 G N 0.000 108.802 108.800 0.004 0.000 0.000 68 G HA2 0.000 nan 3.960 nan 0.000 0.000 68 G HA3 0.000 3.963 3.960 0.005 0.000 0.000 68 G CA 0.000 45.103 45.100 0.004 0.000 0.000 68 G HN 0.000 8.292 8.290 0.003 0.000 0.000