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 1new_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADVVTYENKK GNVTFDHKAH AEKLGCDACH EGTPAKIAID KKSAHKDACK DATA SEQUENCE TCHKSNNGPT KCGGCHIK 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 A HA 0.000 4.337 4.320 0.028 0.000 0.244 1 A C 0.000 177.688 177.584 0.173 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.028 19.000 0.046 0.000 0.831 2 D N -1.123 119.374 120.400 0.161 0.000 2.183 2 D HA -0.189 4.588 4.640 0.228 0.000 0.203 2 D C -0.188 176.232 176.300 0.199 0.000 0.969 2 D CA 2.731 56.841 54.000 0.183 0.000 0.842 2 D CB 0.442 41.307 40.800 0.108 0.000 0.957 2 D HN 0.036 8.472 8.370 0.110 0.000 0.484 3 V N -3.321 116.684 119.914 0.151 0.000 2.823 3 V HA 0.245 4.595 4.120 0.209 -0.104 0.312 3 V C -1.455 174.706 176.094 0.112 0.000 1.072 3 V CA -1.041 61.349 62.300 0.150 0.000 0.937 3 V CB 3.415 35.298 31.823 0.099 0.000 1.013 3 V HN -0.731 7.499 8.190 0.116 0.029 0.430 4 V N 5.415 125.407 119.914 0.130 0.000 3.181 4 V HA 0.376 4.469 4.120 -0.045 0.000 0.308 4 V C -1.779 174.317 176.094 0.004 0.000 1.214 4 V CA -1.450 60.858 62.300 0.013 0.000 1.053 4 V CB 4.539 36.348 31.823 -0.022 0.000 1.069 4 V HN 1.041 9.256 8.190 0.208 0.099 0.441 5 T N 2.492 116.958 114.554 -0.148 0.000 2.933 5 T HA 0.541 5.051 4.350 0.032 -0.141 0.305 5 T C -1.424 173.111 174.700 -0.275 0.000 1.092 5 T CA -0.403 61.637 62.100 -0.100 0.000 1.008 5 T CB 2.080 70.915 68.868 -0.054 0.000 1.102 5 T HN -0.126 7.955 8.240 -0.265 0.000 0.469 6 Y N 4.653 124.827 120.300 -0.210 0.000 2.332 6 Y HA 0.187 4.625 4.550 -0.187 0.000 0.326 6 Y C -1.495 174.380 175.900 -0.040 0.000 0.978 6 Y CA -1.094 56.899 58.100 -0.179 0.000 1.205 6 Y CB 3.182 41.497 38.460 -0.242 0.000 1.131 6 Y HN 1.104 9.451 8.280 0.111 0.000 0.462 7 E N 5.069 125.317 120.200 0.080 0.000 2.289 7 E HA 0.075 4.486 4.350 0.102 0.000 0.278 7 E C -1.650 175.027 176.600 0.127 0.000 1.032 7 E CA 0.159 56.611 56.400 0.087 0.000 0.854 7 E CB 1.209 30.927 29.700 0.029 0.000 1.046 7 E HN 0.329 8.682 8.360 -0.013 0.000 0.409 8 N N 2.250 121.036 118.700 0.143 0.000 2.494 8 N HA 0.116 4.921 4.740 0.109 0.000 0.270 8 N C -0.114 175.450 175.510 0.090 0.000 1.285 8 N CA -0.856 52.277 53.050 0.139 0.000 0.812 8 N CB 2.487 41.106 38.487 0.221 0.000 1.557 8 N HN -0.009 8.457 8.380 0.143 0.000 0.487 9 K N 0.739 121.165 120.400 0.044 0.000 2.097 9 K HA -0.314 4.019 4.320 0.021 0.000 0.206 9 K C 0.817 177.411 176.600 -0.009 0.000 1.049 9 K CA 2.446 58.741 56.287 0.014 0.000 0.933 9 K CB 0.029 32.528 32.500 -0.002 0.000 0.717 9 K HN 0.522 8.797 8.250 0.041 0.000 0.442 10 K N -2.466 117.900 120.400 -0.058 0.000 2.525 10 K HA -0.041 4.218 4.320 -0.103 0.000 0.192 10 K C -0.266 176.285 176.600 -0.082 0.000 1.029 10 K CA -0.669 55.526 56.287 -0.152 0.000 1.029 10 K CB -0.244 32.029 32.500 -0.378 0.000 0.814 10 K HN -0.306 7.903 8.250 -0.054 0.008 0.503 11 G N -2.347 106.498 108.800 0.075 0.000 2.528 11 G HA2 -0.216 3.928 3.960 0.105 0.000 0.681 11 G HA3 -0.216 3.865 3.960 0.171 -0.018 0.681 11 G C -2.247 172.817 174.900 0.274 0.000 1.340 11 G CA -0.709 44.488 45.100 0.161 0.000 0.855 11 G HN -0.410 7.720 8.290 0.078 0.206 0.649 12 N N 1.483 120.286 118.700 0.170 0.000 2.525 12 N HA 0.203 5.159 4.740 0.171 -0.114 0.271 12 N C -0.604 174.977 175.510 0.118 0.000 1.194 12 N CA -0.112 53.025 53.050 0.144 0.000 0.964 12 N CB 1.975 40.515 38.487 0.088 0.000 1.126 12 N HN 0.450 8.906 8.380 0.126 0.000 0.452 13 V N -2.870 117.109 119.914 0.109 0.000 2.495 13 V HA 0.661 4.993 4.120 0.030 -0.194 0.298 13 V C -0.660 175.549 176.094 0.192 0.000 1.031 13 V CA -2.763 59.589 62.300 0.087 0.000 0.871 13 V CB 1.807 33.637 31.823 0.012 0.000 0.988 13 V HN 0.857 9.028 8.190 0.150 0.109 0.432 14 T N 9.043 123.698 114.554 0.168 0.000 2.884 14 T HA 0.027 4.590 4.350 0.192 -0.097 0.298 14 T C -0.659 174.288 174.700 0.412 0.000 0.998 14 T CA 1.978 64.207 62.100 0.215 0.000 1.124 14 T CB 0.351 69.290 68.868 0.119 0.000 0.931 14 T HN 0.414 8.717 8.240 0.105 0.000 0.531 15 F N 4.378 124.408 119.950 0.133 0.000 2.436 15 F HA 0.095 4.769 4.527 0.246 0.000 0.340 15 F C -1.744 174.186 175.800 0.217 0.000 1.113 15 F CA -1.297 56.824 58.000 0.201 0.000 1.022 15 F CB 3.018 42.138 39.000 0.200 0.000 1.128 15 F HN 0.599 9.038 8.300 0.406 0.104 0.466 16 D N 3.983 124.684 120.400 0.501 0.000 2.185 16 D HA 0.246 5.066 4.640 0.301 0.000 0.247 16 D C -0.299 176.320 176.300 0.532 0.000 1.027 16 D CA 0.283 54.525 54.000 0.404 0.000 0.861 16 D CB 3.170 44.054 40.800 0.141 0.000 1.202 16 D HN -0.168 8.616 8.370 0.689 0.000 0.453 17 H N 5.542 124.764 119.070 0.253 0.000 2.317 17 H HA 0.132 4.799 4.556 0.186 0.000 0.291 17 H C 1.122 176.546 175.328 0.160 0.000 0.999 17 H CA 2.369 58.537 56.048 0.200 0.000 1.336 17 H CB 3.150 33.021 29.762 0.183 0.000 1.485 17 H HN 0.967 9.364 8.280 0.358 0.098 0.597 18 K N 0.662 121.131 120.400 0.115 0.000 1.984 18 K HA -0.360 3.940 4.320 -0.034 0.000 0.209 18 K C 1.564 178.201 176.600 0.061 0.000 1.046 18 K CA 3.867 60.178 56.287 0.039 0.000 0.934 18 K CB 0.006 32.542 32.500 0.060 0.000 0.717 18 K HN 0.347 8.593 8.250 0.219 0.137 0.438 19 A N -2.638 120.234 122.820 0.087 0.000 1.940 19 A HA -0.313 4.027 4.320 0.034 0.000 0.219 19 A C 2.354 179.978 177.584 0.066 0.000 1.176 19 A CA 2.883 54.952 52.037 0.052 0.000 0.631 19 A CB -0.931 18.085 19.000 0.026 0.000 0.814 19 A HN -0.412 7.803 8.150 0.109 0.000 0.446 20 H N -1.982 117.105 119.070 0.029 0.000 2.299 20 H HA -0.284 4.277 4.556 0.009 0.000 0.302 20 H C 2.178 177.496 175.328 -0.018 0.000 1.078 20 H CA 3.370 59.423 56.048 0.009 0.000 1.323 20 H CB 0.034 29.805 29.762 0.014 0.000 1.381 20 H HN -0.268 8.153 8.280 0.260 0.015 0.498 21 A N -0.982 121.891 122.820 0.089 0.000 1.958 21 A HA -0.429 3.891 4.320 -0.000 0.000 0.221 21 A C 2.481 180.073 177.584 0.014 0.000 1.178 21 A CA 3.103 55.145 52.037 0.008 0.000 0.642 21 A CB -1.115 17.848 19.000 -0.061 0.000 0.816 21 A HN 0.173 8.220 8.150 0.088 0.156 0.453 22 E N -2.049 118.164 120.200 0.021 0.000 2.171 22 E HA -0.355 3.999 4.350 0.006 0.000 0.197 22 E C 2.031 178.638 176.600 0.012 0.000 0.997 22 E CA 2.506 58.914 56.400 0.013 0.000 0.810 22 E CB -0.161 29.547 29.700 0.012 0.000 0.738 22 E HN 0.086 8.457 8.360 0.031 0.008 0.467 23 K N -3.277 117.136 120.400 0.021 0.000 2.141 23 K HA -0.110 4.214 4.320 0.006 0.000 0.202 23 K C 2.073 178.680 176.600 0.010 0.000 1.045 23 K CA 1.685 57.981 56.287 0.015 0.000 0.971 23 K CB 0.754 33.264 32.500 0.017 0.000 0.795 23 K HN -0.261 7.878 8.250 0.038 0.133 0.459 24 L N -2.632 118.602 121.223 0.019 0.000 2.023 24 L HA -0.165 4.169 4.340 -0.010 0.000 0.205 24 L C 1.383 178.249 176.870 -0.006 0.000 1.073 24 L CA 1.632 56.472 54.840 -0.000 0.000 0.745 24 L CB 0.599 42.653 42.059 -0.008 0.000 0.900 24 L HN -0.003 8.150 8.230 0.043 0.103 0.435 25 G N -4.366 104.432 108.800 -0.003 0.000 2.248 25 G HA2 -0.408 3.547 3.960 -0.008 0.000 0.252 25 G HA3 -0.408 3.549 3.960 -0.004 0.000 0.252 25 G C 0.219 175.121 174.900 0.003 0.000 1.085 25 G CA -0.077 45.020 45.100 -0.004 0.000 0.845 25 G HN 0.017 8.174 8.290 -0.001 0.133 0.494 26 C N -3.800 115.507 119.300 0.012 0.000 5.885 26 C HA -0.513 4.013 4.460 0.110 0.000 0.328 26 C C 0.754 175.806 174.990 0.103 0.000 2.433 26 C CA 1.441 60.502 59.018 0.071 0.000 2.197 26 C CB -1.771 25.991 27.740 0.037 0.000 3.236 26 C HN 0.347 8.575 8.230 -0.004 0.000 0.260 27 D N 3.994 124.430 120.400 0.059 0.000 2.662 27 D HA -0.136 4.610 4.640 0.092 -0.051 0.228 27 D C -0.526 175.784 176.300 0.018 0.000 1.093 27 D CA 1.909 55.941 54.000 0.052 0.000 1.075 27 D CB -1.585 39.232 40.800 0.029 0.000 1.122 27 D HN -0.087 8.246 8.370 0.034 0.057 0.475 28 A N -0.057 122.764 122.820 0.002 0.000 1.519 28 A HA 0.151 4.449 4.320 -0.036 0.000 0.210 28 A C 0.488 178.021 177.584 -0.086 0.000 1.889 28 A CA 1.305 53.318 52.037 -0.041 0.000 1.478 28 A CB 0.374 19.346 19.000 -0.048 0.000 1.432 28 A HN 0.156 8.330 8.150 0.025 -0.009 0.340 29 C N -0.682 118.541 119.300 -0.128 0.000 2.522 29 C HA 0.005 4.334 4.460 -0.217 0.000 0.280 29 C C 0.776 175.622 174.990 -0.239 0.000 1.303 29 C CA 1.138 60.011 59.018 -0.241 0.000 1.709 29 C CB 0.290 27.806 27.740 -0.373 0.000 2.071 29 C HN -0.483 7.693 8.230 -0.090 0.000 0.492 30 H N -1.483 117.576 119.070 -0.019 0.000 2.497 30 H HA 0.174 4.733 4.556 0.005 0.000 0.331 30 H C -0.917 174.406 175.328 -0.008 0.000 1.457 30 H CA -0.168 55.880 56.048 -0.001 0.000 1.459 30 H CB 1.782 31.553 29.762 0.014 0.000 1.728 30 H HN -0.149 8.144 8.280 0.022 0.000 0.691 31 E N -1.581 118.712 120.200 0.155 0.000 2.412 31 E HA 0.125 4.659 4.350 0.063 -0.147 0.279 31 E C -0.161 176.473 176.600 0.057 0.000 0.984 31 E CA -0.556 55.889 56.400 0.075 0.000 0.788 31 E CB 3.283 33.010 29.700 0.045 0.000 1.277 31 E HN 0.065 8.544 8.360 0.199 0.000 0.455 32 G N 4.832 113.650 108.800 0.029 0.000 2.144 32 G HA2 -0.354 3.610 3.960 0.007 0.000 0.251 32 G HA3 -0.354 3.615 3.960 0.015 0.000 0.251 32 G C -0.774 174.129 174.900 0.005 0.000 0.780 32 G CA 1.380 46.489 45.100 0.014 0.000 1.183 32 G HN 0.333 8.699 8.290 0.026 -0.060 0.345 33 T N 0.785 115.331 114.554 -0.014 0.000 2.422 33 T HA -0.261 4.062 4.350 -0.045 0.000 0.524 33 T C -1.859 172.801 174.700 -0.067 0.000 0.835 33 T CA -0.141 61.938 62.100 -0.035 0.000 2.787 33 T CB -0.393 68.464 68.868 -0.018 0.000 1.749 33 T HN -0.012 8.218 8.240 -0.015 0.000 0.524 34 P HA -0.145 4.093 4.420 -0.302 0.000 0.275 34 P C -1.383 175.778 177.300 -0.230 0.000 1.228 34 P CA -0.060 62.793 63.100 -0.411 0.000 0.786 34 P CB 0.840 32.013 31.700 -0.879 0.000 0.927 35 A N 1.535 124.288 122.820 -0.112 0.000 2.536 35 A HA 0.184 4.501 4.320 -0.004 0.000 0.293 35 A C -2.346 175.321 177.584 0.138 0.000 1.119 35 A CA -0.791 51.258 52.037 0.020 0.000 0.654 35 A CB 1.772 20.790 19.000 0.029 0.000 1.291 35 A HN -0.200 7.923 8.150 -0.045 0.000 0.439 36 K N -0.650 119.813 120.400 0.105 0.000 2.250 36 K HA -0.145 4.259 4.320 0.140 0.000 0.277 36 K C -0.433 176.240 176.600 0.122 0.000 1.091 36 K CA 0.537 56.894 56.287 0.117 0.000 1.046 36 K CB -1.579 30.965 32.500 0.073 0.000 0.982 36 K HN 0.069 8.360 8.250 0.067 0.000 0.429 37 I N 3.958 124.619 120.570 0.152 0.000 2.752 37 I HA -0.089 4.136 4.170 0.093 0.000 0.287 37 I C 1.341 177.502 176.117 0.075 0.000 1.188 37 I CA 0.096 61.454 61.300 0.098 0.000 1.427 37 I CB 0.658 38.688 38.000 0.049 0.000 1.365 37 I HN -0.200 8.133 8.210 0.206 0.000 0.585 38 A N 8.154 131.004 122.820 0.050 0.000 3.030 38 A HA -0.044 4.304 4.320 0.046 0.000 0.273 38 A C -0.784 176.814 177.584 0.024 0.000 1.841 38 A CA -0.346 51.714 52.037 0.038 0.000 1.479 38 A CB -1.384 17.632 19.000 0.027 0.000 1.048 38 A HN 0.332 8.508 8.150 0.044 0.000 0.612 39 I N 2.462 123.051 120.570 0.031 0.000 2.668 39 I HA -0.172 3.990 4.170 -0.013 0.000 0.285 39 I C -0.689 175.403 176.117 -0.041 0.000 1.168 39 I CA 0.756 62.049 61.300 -0.012 0.000 1.424 39 I CB -0.904 37.077 38.000 -0.032 0.000 1.377 39 I HN -0.239 7.961 8.210 0.062 0.046 0.560 40 D N 6.949 127.319 120.400 -0.051 0.000 2.738 40 D HA -0.006 4.593 4.640 -0.068 0.000 0.308 40 D C -1.677 174.582 176.300 -0.069 0.000 1.311 40 D CA -0.816 53.151 54.000 -0.054 0.000 0.799 40 D CB 1.384 42.168 40.800 -0.027 0.000 1.332 40 D HN -0.277 8.068 8.370 -0.042 0.000 0.441 41 K N -1.475 118.866 120.400 -0.097 0.000 2.836 41 K HA -0.161 4.019 4.320 -0.234 0.000 0.236 41 K C -0.750 175.793 176.600 -0.096 0.000 1.015 41 K CA 0.489 56.672 56.287 -0.173 0.000 1.194 41 K CB -0.912 31.448 32.500 -0.233 0.000 1.002 41 K HN 0.282 8.482 8.250 -0.082 0.000 0.479 42 K N -1.307 119.071 120.400 -0.038 0.000 2.309 42 K HA 0.066 4.389 4.320 0.004 0.000 0.210 42 K C 0.831 177.442 176.600 0.019 0.000 1.114 42 K CA 1.232 57.516 56.287 -0.004 0.000 0.912 42 K CB 0.711 33.208 32.500 -0.004 0.000 1.198 42 K HN 0.066 8.559 8.250 -0.034 -0.264 0.471 43 S N -0.624 115.081 115.700 0.008 0.000 2.343 43 S HA -0.150 4.327 4.470 0.011 0.000 0.219 43 S C 1.938 176.553 174.600 0.025 0.000 1.033 43 S CA 2.368 60.574 58.200 0.009 0.000 1.014 43 S CB 0.423 63.622 63.200 -0.003 0.000 0.915 43 S HN 0.173 8.962 8.310 -0.004 -0.481 0.435 44 A N 1.834 124.671 122.820 0.028 0.000 1.903 44 A HA -0.336 3.978 4.320 -0.010 0.000 0.219 44 A C 1.615 179.288 177.584 0.149 0.000 1.191 44 A CA 2.923 54.995 52.037 0.057 0.000 0.638 44 A CB -0.789 18.255 19.000 0.073 0.000 0.823 44 A HN -0.024 8.129 8.150 0.005 0.000 0.451 45 H N -4.875 114.187 119.070 -0.013 0.000 2.539 45 H HA 0.009 4.569 4.556 0.006 0.000 0.267 45 H C 0.306 175.633 175.328 -0.001 0.000 0.982 45 H CA 0.132 56.181 56.048 0.002 0.000 1.146 45 H CB 0.427 30.198 29.762 0.016 0.000 1.382 45 H HN 0.139 8.519 8.280 0.216 0.030 0.577 46 K N -0.019 120.431 120.400 0.085 0.000 2.879 46 K HA 0.007 4.347 4.320 0.033 0.000 0.287 46 K C 0.249 176.853 176.600 0.008 0.000 0.988 46 K CA -0.685 55.623 56.287 0.035 0.000 1.528 46 K CB 0.802 33.319 32.500 0.027 0.000 2.046 46 K HN -0.376 7.720 8.250 0.082 0.203 0.785 47 D N -2.305 118.092 120.400 -0.006 0.000 2.269 47 D HA -0.112 4.517 4.640 -0.019 0.000 0.208 47 D C 1.264 177.541 176.300 -0.037 0.000 0.963 47 D CA 2.613 56.600 54.000 -0.022 0.000 0.864 47 D CB 0.033 40.816 40.800 -0.028 0.000 0.936 47 D HN 0.130 8.498 8.370 -0.004 0.000 0.505 48 A N -0.090 122.706 122.820 -0.039 0.000 1.870 48 A HA -0.317 3.944 4.320 -0.099 0.000 0.219 48 A C 0.721 178.258 177.584 -0.080 0.000 1.224 48 A CA 2.788 54.781 52.037 -0.074 0.000 0.650 48 A CB -0.389 18.574 19.000 -0.063 0.000 0.836 48 A HN -0.373 7.732 8.150 -0.023 0.032 0.454 49 C N -3.002 116.277 119.300 -0.035 0.000 2.463 49 C HA 0.050 4.566 4.460 0.094 0.000 0.322 49 C C 1.178 176.236 174.990 0.114 0.000 1.556 49 C CA 0.759 59.788 59.018 0.018 0.000 2.225 49 C CB 1.338 29.023 27.740 -0.091 0.000 1.995 49 C HN -0.111 8.009 8.230 -0.018 0.099 0.678 50 K N -0.167 120.239 120.400 0.009 0.000 2.942 50 K HA -0.197 4.135 4.320 0.020 0.000 0.249 50 K C -0.360 176.255 176.600 0.027 0.000 0.911 50 K CA 1.973 58.256 56.287 -0.006 0.000 1.100 50 K CB -1.821 30.605 32.500 -0.124 0.000 0.952 50 K HN -0.285 7.942 8.250 -0.038 0.000 0.467 51 T N 1.080 115.660 114.554 0.043 0.000 3.272 51 T HA 0.098 4.446 4.350 -0.004 0.000 0.247 51 T C 0.293 174.962 174.700 -0.053 0.000 0.990 51 T CA 3.560 65.656 62.100 -0.008 0.000 1.213 51 T CB 1.382 70.231 68.868 -0.032 0.000 1.124 51 T HN 0.123 8.300 8.240 0.081 0.112 0.401 52 C N 2.976 122.173 119.300 -0.173 0.000 2.842 52 C HA 0.089 4.421 4.460 -0.214 0.000 0.472 52 C C -0.195 174.374 174.990 -0.703 0.000 1.272 52 C CA 0.543 59.349 59.018 -0.353 0.000 1.549 52 C CB -2.988 24.544 27.740 -0.347 0.000 1.870 52 C HN 0.436 8.583 8.230 -0.138 0.000 0.613 53 H N -0.612 118.444 119.070 -0.022 0.000 3.329 53 H HA 0.088 4.641 4.556 -0.005 0.000 0.234 53 H C 1.114 176.432 175.328 -0.017 0.000 0.957 53 H CA 0.856 56.895 56.048 -0.015 0.000 1.066 53 H CB 1.555 31.305 29.762 -0.021 0.000 1.435 53 H HN 0.262 8.385 8.280 -0.086 0.106 0.513 54 K N 0.459 120.896 120.400 0.063 0.000 2.211 54 K HA -0.181 4.164 4.320 0.042 0.000 0.204 54 K C 0.952 177.558 176.600 0.010 0.000 1.047 54 K CA 2.837 59.143 56.287 0.032 0.000 0.935 54 K CB 0.025 32.534 32.500 0.016 0.000 0.728 54 K HN -0.638 7.644 8.250 0.053 0.000 0.452 55 S N -2.734 112.960 115.700 -0.010 0.000 2.622 55 S HA 0.080 4.545 4.470 -0.009 0.000 0.236 55 S C -1.242 173.349 174.600 -0.016 0.000 0.956 55 S CA -0.299 57.892 58.200 -0.016 0.000 0.971 55 S CB -0.223 62.961 63.200 -0.027 0.000 0.782 55 S HN -0.052 8.215 8.310 -0.024 0.028 0.468 56 N N 0.914 119.613 118.700 -0.000 0.000 2.831 56 N HA 0.249 4.988 4.740 -0.001 0.000 0.276 56 N C -2.350 173.176 175.510 0.027 0.000 1.416 56 N CA -0.756 52.299 53.050 0.008 0.000 0.799 56 N CB 2.176 40.665 38.487 0.004 0.000 1.554 56 N HN -0.241 7.980 8.380 0.016 0.168 0.541 57 N N -1.846 116.869 118.700 0.025 0.000 2.413 57 N HA -0.085 4.667 4.740 0.020 0.000 0.266 57 N C 0.199 175.731 175.510 0.037 0.000 1.238 57 N CA 0.071 53.135 53.050 0.023 0.000 0.972 57 N CB 0.744 39.237 38.487 0.011 0.000 1.210 57 N HN 0.058 8.450 8.380 0.020 0.000 0.547 58 G N -1.748 107.065 108.800 0.022 0.000 2.650 58 G HA2 -0.230 3.733 3.960 0.004 0.000 0.264 58 G HA3 -0.230 3.738 3.960 0.012 0.000 0.264 58 G C -2.429 172.476 174.900 0.008 0.000 1.263 58 G CA -0.472 44.635 45.100 0.013 0.000 0.960 58 G HN 0.234 8.533 8.290 0.015 0.000 0.548 59 P HA 0.144 4.540 4.420 -0.041 0.000 0.276 59 P C -1.330 175.964 177.300 -0.010 0.000 1.230 59 P CA 0.142 63.209 63.100 -0.054 0.000 0.776 59 P CB 0.499 32.087 31.700 -0.187 0.000 0.888 60 T N 0.384 114.931 114.554 -0.011 0.000 3.694 60 T HA -0.020 4.337 4.350 0.011 0.000 0.309 60 T C 0.521 175.219 174.700 -0.004 0.000 0.869 60 T CA 1.120 63.224 62.100 0.007 0.000 1.060 60 T CB 0.608 69.492 68.868 0.027 0.000 1.119 60 T HN 0.052 8.279 8.240 -0.021 0.000 0.576 61 K N 4.207 124.606 120.400 -0.002 0.000 3.277 61 K HA 0.049 4.369 4.320 -0.000 0.000 0.291 61 K C 0.708 177.308 176.600 0.001 0.000 0.994 61 K CA -0.192 56.096 56.287 -0.000 0.000 1.147 61 K CB -1.727 30.775 32.500 0.003 0.000 1.185 61 K HN 0.190 8.440 8.250 -0.000 0.000 0.422 62 C N 0.137 119.433 119.300 -0.006 0.000 5.885 62 C HA -0.432 4.018 4.460 -0.017 0.000 0.328 62 C C 1.202 176.210 174.990 0.031 0.000 2.433 62 C CA 2.073 61.091 59.018 0.001 0.000 2.197 62 C CB -1.617 26.123 27.740 0.001 0.000 3.236 62 C HN 0.860 8.976 8.230 -0.014 0.106 0.260 63 G N 2.318 111.137 108.800 0.031 0.000 2.726 63 G HA2 -0.101 3.906 3.960 0.079 0.000 0.283 63 G HA3 -0.101 3.880 3.960 0.035 0.000 0.283 63 G C -1.351 173.568 174.900 0.032 0.000 0.689 63 G CA 0.726 45.854 45.100 0.046 0.000 2.087 63 G HN 0.086 8.335 8.290 0.018 0.052 0.546 64 G N 2.916 111.734 108.800 0.029 0.000 2.485 64 G HA2 0.255 4.209 3.960 -0.011 0.000 0.192 64 G HA3 0.255 4.187 3.960 -0.047 0.000 0.192 64 G C 0.108 174.987 174.900 -0.034 0.000 1.368 64 G CA 0.070 45.160 45.100 -0.016 0.000 0.685 64 G HN -0.116 8.172 8.290 0.060 0.039 0.608 65 C N 0.516 119.764 119.300 -0.087 0.000 2.436 65 C HA -0.182 4.202 4.460 -0.126 0.000 0.277 65 C C 0.703 175.639 174.990 -0.090 0.000 1.241 65 C CA 2.023 60.949 59.018 -0.153 0.000 1.721 65 C CB -0.694 26.866 27.740 -0.299 0.000 2.043 65 C HN 0.174 8.347 8.230 -0.095 0.000 0.472 66 H N -0.796 118.291 119.070 0.028 0.000 2.955 66 H HA 0.002 4.766 4.556 0.065 -0.169 0.290 66 H C -0.840 174.507 175.328 0.032 0.000 1.047 66 H CA 0.455 56.531 56.048 0.046 0.000 1.484 66 H CB -0.685 29.109 29.762 0.052 0.000 1.501 66 H HN -0.083 8.234 8.280 0.060 0.000 0.521 67 I N 4.127 124.780 120.570 0.139 0.000 2.412 67 I HA 0.164 4.380 4.170 0.077 0.000 0.296 67 I C -0.426 175.740 176.117 0.083 0.000 0.987 67 I CA -2.590 58.763 61.300 0.087 0.000 1.180 67 I CB 1.323 39.358 38.000 0.058 0.000 1.340 67 I HN 0.665 8.844 8.210 0.134 0.111 0.455 68 K N 0.000 120.435 120.400 0.059 0.000 0.000 68 K HA 0.000 4.340 4.320 0.034 0.000 0.000 68 K CA 0.000 56.313 56.287 0.044 0.000 0.000 68 K CB 0.000 32.522 32.500 0.037 0.000 0.000 68 K HN 0.000 8.282 8.250 0.053 0.000 0.000