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 1ocd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 3.949 3.960 -0.018 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 D N -1.933 118.475 120.400 0.013 0.000 2.648 2 D HA 0.200 4.848 4.640 0.013 0.000 0.244 2 D C -1.120 175.216 176.300 0.061 0.000 1.244 2 D CA -0.183 53.833 54.000 0.027 0.000 0.772 2 D CB 3.780 44.599 40.800 0.031 0.000 1.379 2 D HN -0.352 8.026 8.370 0.014 0.000 0.428 3 V N -0.582 119.369 119.914 0.063 0.000 2.784 3 V HA -0.135 4.093 4.120 0.178 0.000 0.231 3 V C 1.093 177.267 176.094 0.133 0.000 1.128 3 V CA 1.565 63.936 62.300 0.119 0.000 1.178 3 V CB 1.248 33.108 31.823 0.061 0.000 0.943 3 V HN 0.007 8.220 8.190 0.039 0.000 0.500 4 E N -0.349 119.888 120.200 0.063 0.000 2.204 4 E HA -0.353 4.017 4.350 0.032 0.000 0.195 4 E C 1.946 178.537 176.600 -0.015 0.000 0.990 4 E CA 3.134 59.550 56.400 0.025 0.000 0.821 4 E CB -0.411 29.298 29.700 0.015 0.000 0.750 4 E HN 0.249 8.637 8.360 0.047 0.000 0.477 5 K N -0.989 119.411 120.400 -0.000 0.000 1.965 5 K HA -0.216 4.090 4.320 -0.022 0.000 0.214 5 K C 2.211 178.772 176.600 -0.065 0.000 1.046 5 K CA 3.489 59.766 56.287 -0.017 0.000 0.944 5 K CB -0.644 31.861 32.500 0.009 0.000 0.726 5 K HN 0.014 8.252 8.250 0.022 0.025 0.441 6 G N -3.192 105.586 108.800 -0.036 0.000 2.559 6 G HA2 -0.206 3.704 3.960 -0.085 0.000 0.216 6 G HA3 -0.206 4.040 3.960 0.093 -0.230 0.216 6 G C 1.082 175.493 174.900 -0.815 0.000 1.126 6 G CA 1.557 46.579 45.100 -0.130 0.000 0.778 6 G HN 0.290 8.605 8.290 0.041 0.000 0.543 7 K N 0.717 120.727 120.400 -0.649 0.000 2.155 7 K HA -0.254 2.850 4.320 -2.026 0.000 0.203 7 K C 1.328 177.671 176.600 -0.430 0.000 1.052 7 K CA 2.878 58.675 56.287 -0.815 0.000 0.948 7 K CB -0.182 32.248 32.500 -0.117 0.000 0.728 7 K HN 0.032 8.035 8.250 -0.230 0.109 0.448 8 K N -0.955 119.296 120.400 -0.248 0.000 2.242 8 K HA -0.112 4.143 4.320 -0.109 0.000 0.200 8 K C 2.519 179.045 176.600 -0.124 0.000 1.050 8 K CA 2.497 58.704 56.287 -0.133 0.000 0.981 8 K CB 0.365 32.821 32.500 -0.074 0.000 0.795 8 K HN -0.459 7.534 8.250 -0.218 0.127 0.477 9 I N -1.030 119.459 120.570 -0.135 0.000 2.394 9 I HA -0.353 4.027 4.170 -0.032 -0.229 0.251 9 I C 1.745 177.824 176.117 -0.063 0.000 1.136 9 I CA 2.743 64.006 61.300 -0.061 0.000 1.425 9 I CB -0.801 37.189 38.000 -0.016 0.000 1.079 9 I HN -0.214 7.812 8.210 -0.175 0.079 0.425 10 F N 1.808 121.569 119.950 -0.315 0.000 2.123 10 F HA -0.181 4.268 4.527 -0.130 0.000 0.289 10 F C 1.283 176.992 175.800 -0.152 0.000 1.099 10 F CA 3.202 61.067 58.000 -0.225 0.000 1.234 10 F CB 1.101 39.925 39.000 -0.293 0.000 1.034 10 F HN -0.285 7.742 8.300 -0.252 0.121 0.479 11 V N -4.077 115.778 119.914 -0.098 0.000 3.241 11 V HA -0.304 3.707 4.120 -0.182 0.000 0.269 11 V C 0.916 176.919 176.094 -0.152 0.000 1.151 11 V CA 1.915 64.145 62.300 -0.117 0.000 1.158 11 V CB -1.170 30.654 31.823 0.001 0.000 0.764 11 V HN -0.517 7.644 8.190 -0.049 0.000 0.508 12 Q N -3.266 116.443 119.800 -0.151 0.000 2.390 12 Q HA -0.036 4.258 4.340 -0.077 0.000 0.216 12 Q C 0.925 176.861 176.000 -0.108 0.000 0.916 12 Q CA 1.315 57.061 55.803 -0.096 0.000 0.911 12 Q CB 0.739 29.447 28.738 -0.050 0.000 1.035 12 Q HN -0.432 7.664 8.270 -0.158 0.079 0.541 13 K N -1.588 118.707 120.400 -0.175 0.000 2.266 13 K HA 0.218 4.505 4.320 -0.055 0.000 0.209 13 K C 0.610 176.861 176.600 -0.582 0.000 1.065 13 K CA 0.437 56.592 56.287 -0.221 0.000 0.946 13 K CB 1.993 34.486 32.500 -0.011 0.000 1.069 13 K HN -0.400 7.727 8.250 -0.205 0.000 0.472 14 C N -0.996 117.889 119.300 -0.692 0.000 2.306 14 C HA 0.221 4.302 4.460 -0.633 0.000 0.341 14 C C 0.469 174.928 174.990 -0.884 0.000 1.381 14 C CA -1.997 56.569 59.018 -0.753 0.000 1.784 14 C CB -2.334 25.002 27.740 -0.672 0.000 2.555 14 C HN -0.247 7.609 8.230 -0.623 0.000 0.565 15 A N 0.786 123.235 122.820 -0.618 0.000 1.997 15 A HA -0.062 4.040 4.320 -0.567 -0.122 0.212 15 A C 0.656 178.102 177.584 -0.230 0.000 1.178 15 A CA 2.113 53.890 52.037 -0.435 0.000 0.698 15 A CB 0.153 19.000 19.000 -0.255 0.000 0.842 15 A HN -0.166 7.613 8.150 -0.481 0.082 0.458 16 Q N -3.461 116.219 119.800 -0.201 0.000 2.403 16 Q HA -0.092 4.192 4.340 -0.093 0.000 0.203 16 Q C -0.190 175.736 176.000 -0.123 0.000 0.932 16 Q CA 1.631 57.361 55.803 -0.121 0.000 0.945 16 Q CB 0.179 28.866 28.738 -0.086 0.000 1.045 16 Q HN 0.154 8.283 8.270 -0.234 0.000 0.511 17 C N -4.567 114.626 119.300 -0.179 0.000 3.882 17 C HA 0.334 4.828 4.460 -0.143 -0.120 0.340 17 C C -0.841 173.927 174.990 -0.370 0.000 1.563 17 C CA -0.140 58.751 59.018 -0.211 0.000 1.870 17 C CB 1.128 28.750 27.740 -0.197 0.000 2.795 17 C HN -0.102 7.923 8.230 -0.233 0.066 0.692 18 H N 1.078 120.063 119.070 -0.142 0.000 3.078 18 H HA 0.592 5.383 4.556 0.076 -0.189 0.319 18 H C -1.128 174.333 175.328 0.221 0.000 0.995 18 H CA -0.888 55.180 56.048 0.033 0.000 1.417 18 H CB 2.394 32.183 29.762 0.044 0.000 1.598 18 H HN -0.514 7.660 8.280 -0.176 0.000 0.515 19 T N 2.483 117.195 114.554 0.263 0.000 2.799 19 T HA 0.261 4.807 4.350 0.326 0.000 0.286 19 T C -1.299 173.532 174.700 0.219 0.000 0.973 19 T CA -1.163 61.083 62.100 0.242 0.000 1.035 19 T CB 1.126 70.025 68.868 0.052 0.000 0.932 19 T HN 0.421 8.742 8.240 0.134 0.000 0.469 20 V N 4.940 124.975 119.914 0.202 0.000 3.415 20 V HA 0.351 4.430 4.120 -0.069 0.000 0.204 20 V C 0.479 176.549 176.094 -0.040 0.000 1.365 20 V CA 0.939 63.214 62.300 -0.041 0.000 1.310 20 V CB 1.758 33.374 31.823 -0.344 0.000 1.231 20 V HN 0.528 8.916 8.190 0.330 0.000 0.538 21 E N 0.504 120.729 120.200 0.041 0.000 2.447 21 E HA -0.122 4.213 4.350 -0.024 0.000 0.195 21 E C 0.988 177.610 176.600 0.036 0.000 1.028 21 E CA 1.953 58.371 56.400 0.030 0.000 0.876 21 E CB -0.135 29.619 29.700 0.091 0.000 0.885 21 E HN 0.265 8.712 8.360 0.145 0.000 0.500 22 K N -1.865 118.569 120.400 0.057 0.000 2.166 22 K HA -0.039 4.297 4.320 0.026 0.000 0.201 22 K C 0.221 176.817 176.600 -0.006 0.000 1.052 22 K CA 1.406 57.711 56.287 0.031 0.000 0.969 22 K CB 0.581 33.108 32.500 0.044 0.000 0.761 22 K HN -0.080 8.179 8.250 0.096 0.049 0.459 23 G N -3.715 105.072 108.800 -0.021 0.000 0.000 23 G HA2 -0.022 3.903 3.960 -0.059 0.000 0.000 23 G HA3 -0.022 3.904 3.960 -0.057 0.000 0.000 23 G C -0.673 174.174 174.900 -0.088 0.000 0.000 23 G CA 0.149 45.215 45.100 -0.057 0.000 0.000 23 G HN -0.256 8.031 8.290 -0.005 0.000 0.000 24 G N 0.044 108.796 108.800 -0.080 0.000 2.141 24 G HA2 -0.163 3.965 3.960 -0.052 0.000 0.195 24 G HA3 -0.163 3.722 3.960 -0.124 0.000 0.195 24 G C -1.107 173.672 174.900 -0.202 0.000 1.012 24 G CA -0.241 44.796 45.100 -0.105 0.000 0.696 24 G HN -0.095 8.165 8.290 -0.051 0.000 0.508 25 K N -1.675 118.586 120.400 -0.232 0.000 2.148 25 K HA 0.147 4.136 4.320 -0.553 0.000 0.239 25 K C 0.023 176.296 176.600 -0.546 0.000 1.018 25 K CA -1.291 54.752 56.287 -0.408 0.000 0.923 25 K CB 1.009 33.370 32.500 -0.232 0.000 1.117 25 K HN -0.407 7.750 8.250 -0.155 0.000 0.477 26 H N -0.047 118.789 119.070 -0.389 0.000 2.768 26 H HA 0.112 4.310 4.556 -0.784 -0.113 0.228 26 H C -0.386 174.605 175.328 -0.561 0.000 1.812 26 H CA -0.569 54.975 56.048 -0.839 0.000 1.273 26 H CB -2.353 26.426 29.762 -1.639 0.000 1.631 26 H HN 0.343 8.206 8.280 -0.695 0.000 0.526 27 K N 1.303 121.558 120.400 -0.243 0.000 2.990 27 K HA -0.172 4.087 4.320 -0.101 0.000 0.348 27 K C 0.961 177.519 176.600 -0.070 0.000 1.055 27 K CA 0.603 56.816 56.287 -0.124 0.000 1.075 27 K CB 0.558 33.004 32.500 -0.090 0.000 0.940 27 K HN -0.375 7.651 8.250 -0.243 0.078 0.452 28 T N -2.343 112.192 114.554 -0.031 0.000 2.869 28 T HA -0.212 4.165 4.350 0.045 0.000 0.270 28 T C 0.069 174.805 174.700 0.060 0.000 1.082 28 T CA 2.551 64.661 62.100 0.017 0.000 1.123 28 T CB -0.035 68.831 68.868 -0.005 0.000 0.856 28 T HN 0.117 8.332 8.240 -0.042 0.000 0.499 29 G N -2.083 106.716 108.800 -0.002 0.000 2.725 29 G HA2 0.400 4.508 3.960 0.246 0.000 0.288 29 G HA3 0.400 4.311 3.960 -0.156 -0.045 0.288 29 G C -3.376 171.510 174.900 -0.022 0.000 1.399 29 G CA -2.422 42.691 45.100 0.022 0.000 0.859 29 G HN -0.798 7.406 8.290 -0.064 0.047 0.479 30 P HA 0.194 4.725 4.420 0.185 0.000 0.276 30 P C -0.816 176.507 177.300 0.037 0.000 1.230 30 P CA -1.132 62.146 63.100 0.297 0.000 0.776 30 P CB 0.798 32.911 31.700 0.690 0.000 0.888 31 N N 2.617 121.362 118.700 0.075 0.000 2.290 31 N HA -0.220 4.799 4.740 0.190 -0.165 0.269 31 N C -0.440 175.218 175.510 0.247 0.000 1.295 31 N CA 0.378 53.511 53.050 0.138 0.000 0.932 31 N CB 0.410 38.897 38.487 -0.001 0.000 1.128 31 N HN 0.148 8.519 8.380 -0.016 0.000 0.532 32 L N -2.774 118.532 121.223 0.138 0.000 3.141 32 L HA 0.292 4.616 4.340 -0.027 0.000 0.263 32 L C 0.210 177.101 176.870 0.035 0.000 1.312 32 L CA -1.696 53.141 54.840 -0.005 0.000 1.012 32 L CB -1.610 40.341 42.059 -0.181 0.000 1.408 32 L HN -0.345 7.942 8.230 0.096 0.000 0.559 33 H N 0.371 119.437 119.070 -0.007 0.000 2.556 33 H HA -0.059 4.485 4.556 -0.019 0.000 0.268 33 H C 0.347 175.701 175.328 0.042 0.000 0.996 33 H CA 0.557 56.607 56.048 0.004 0.000 1.157 33 H CB 0.098 29.867 29.762 0.011 0.000 1.355 33 H HN -0.208 8.161 8.280 0.214 0.039 0.597 34 G N -2.294 106.589 108.800 0.137 0.000 2.944 34 G HA2 0.108 4.121 3.960 0.087 0.000 0.220 34 G HA3 0.108 4.228 3.960 0.211 -0.032 0.220 34 G C -1.019 173.977 174.900 0.159 0.000 1.100 34 G CA -0.502 44.684 45.100 0.143 0.000 0.780 34 G HN -0.270 7.998 8.290 0.100 0.081 0.539 35 L N 0.053 121.222 121.223 -0.089 0.000 2.424 35 L HA -0.364 3.741 4.340 -0.391 0.000 0.274 35 L C 0.323 177.033 176.870 -0.267 0.000 1.284 35 L CA 1.402 55.960 54.840 -0.470 0.000 0.819 35 L CB 0.362 41.805 42.059 -1.026 0.000 1.081 35 L HN -0.846 7.194 8.230 -0.119 0.118 0.577 36 F N -5.050 115.004 119.950 0.173 0.000 2.139 36 F HA -0.344 4.246 4.527 0.105 0.000 0.120 36 F C 0.493 176.335 175.800 0.070 0.000 1.078 36 F CA 0.753 58.812 58.000 0.097 0.000 0.705 36 F CB -1.987 37.034 39.000 0.036 0.000 0.565 36 F HN -0.183 7.030 8.300 -1.812 0.000 0.773 37 G N -3.031 105.861 108.800 0.153 0.000 4.541 37 G HA2 -0.020 4.012 3.960 0.120 0.000 0.246 37 G HA3 -0.020 4.027 3.960 0.111 -0.020 0.246 37 G C -0.165 174.767 174.900 0.053 0.000 1.034 37 G CA 0.312 45.478 45.100 0.110 0.000 0.818 37 G HN 0.126 8.489 8.290 0.107 -0.009 0.359 38 R N -1.915 118.597 120.500 0.020 0.000 2.808 38 R HA -0.426 3.885 4.340 -0.048 0.000 0.239 38 R C -1.334 174.938 176.300 -0.047 0.000 0.762 38 R CA 1.843 57.928 56.100 -0.024 0.000 1.729 38 R CB -1.088 29.210 30.300 -0.003 0.000 1.223 38 R HN 0.325 8.611 8.270 0.027 0.000 0.569 39 K N -0.569 119.826 120.400 -0.008 0.000 2.183 39 K HA 0.083 4.397 4.320 -0.010 0.000 0.274 39 K C -0.530 176.107 176.600 0.061 0.000 1.009 39 K CA -0.451 55.842 56.287 0.009 0.000 0.888 39 K CB 1.040 33.551 32.500 0.019 0.000 1.078 39 K HN -0.393 7.757 8.250 0.015 0.109 0.459 40 T N 0.539 115.136 114.554 0.072 0.000 3.082 40 T HA 0.027 4.674 4.350 0.495 0.000 0.235 40 T C 0.876 175.808 174.700 0.387 0.000 0.991 40 T CA 0.454 62.726 62.100 0.287 0.000 1.220 40 T CB 0.917 69.844 68.868 0.099 0.000 0.909 40 T HN 0.098 8.358 8.240 0.032 0.000 0.424 41 G N 2.251 111.248 108.800 0.329 0.000 2.734 41 G HA2 -0.119 4.337 3.960 0.787 0.000 0.287 41 G HA3 -0.119 4.244 3.960 0.400 -0.163 0.287 41 G C 0.035 175.148 174.900 0.355 0.000 0.728 41 G CA -0.151 45.239 45.100 0.483 0.000 1.999 41 G HN -0.076 8.353 8.290 0.232 0.000 0.535 42 Q N 5.628 125.671 119.800 0.405 0.000 1.353 42 Q HA -0.231 4.150 4.340 0.068 0.000 0.634 42 Q C -0.279 175.768 176.000 0.079 0.000 0.941 42 Q CA 1.825 57.727 55.803 0.165 0.000 0.895 42 Q CB -0.088 28.752 28.738 0.170 0.000 0.930 42 Q HN -0.217 8.401 8.270 0.607 0.016 0.338 43 A N 0.215 123.068 122.820 0.056 0.000 2.736 43 A HA 0.472 4.787 4.320 -0.008 0.000 0.335 43 A C -1.420 176.050 177.584 -0.190 0.000 1.446 43 A CA -2.777 49.256 52.037 -0.005 0.000 1.028 43 A CB 0.240 19.300 19.000 0.101 0.000 1.154 43 A HN 0.283 8.513 8.150 0.133 0.000 0.507 44 P HA -0.236 3.790 4.420 -0.657 0.000 0.221 44 P C 0.748 177.890 177.300 -0.264 0.000 1.141 44 P CA 1.927 64.834 63.100 -0.322 0.000 0.794 44 P CB -0.210 31.434 31.700 -0.093 0.000 0.764 45 G N -3.647 105.042 108.800 -0.185 0.000 2.499 45 G HA2 -0.203 3.694 3.960 -0.105 0.000 0.221 45 G HA3 -0.203 3.680 3.960 -0.128 0.000 0.221 45 G C 0.200 174.983 174.900 -0.195 0.000 1.109 45 G CA 0.572 45.581 45.100 -0.151 0.000 0.749 45 G HN -0.123 8.013 8.290 -0.144 0.068 0.568 46 F N 0.517 120.110 119.950 -0.594 0.000 1.986 46 F HA -0.181 3.900 4.527 -0.742 0.000 0.299 46 F C 0.281 175.909 175.800 -0.287 0.000 1.365 46 F CA 1.421 59.035 58.000 -0.644 0.000 1.170 46 F CB 0.356 38.941 39.000 -0.691 0.000 0.939 46 F HN -0.377 7.651 8.300 -0.359 0.057 0.511 47 T N -2.259 111.847 114.554 -0.746 0.000 3.594 47 T HA -0.025 4.171 4.350 -0.258 0.000 0.315 47 T C -1.475 173.062 174.700 -0.271 0.000 0.912 47 T CA -0.941 60.837 62.100 -0.536 0.000 0.985 47 T CB 0.180 68.640 68.868 -0.680 0.000 1.201 47 T HN -0.169 7.392 8.240 -1.132 0.000 0.569 48 Y N 0.513 120.613 120.300 -0.333 0.000 2.914 48 Y HA -0.157 4.310 4.550 -0.139 0.000 0.348 48 Y C 0.587 176.438 175.900 -0.082 0.000 1.278 48 Y CA -0.366 57.654 58.100 -0.132 0.000 1.491 48 Y CB -0.318 38.147 38.460 0.008 0.000 1.334 48 Y HN -0.501 7.623 8.280 -0.260 0.000 0.650 49 T N -0.984 113.647 114.554 0.130 0.000 3.051 49 T HA -0.142 4.227 4.350 0.032 0.000 0.356 49 T C 0.871 175.616 174.700 0.076 0.000 1.204 49 T CA -0.096 62.041 62.100 0.062 0.000 0.990 49 T CB 1.078 69.966 68.868 0.033 0.000 1.628 49 T HN 0.166 8.480 8.240 0.122 0.000 0.550 50 D N 2.024 122.450 120.400 0.043 0.000 3.134 50 D HA 0.057 4.729 4.640 0.052 0.000 0.248 50 D C -1.163 175.164 176.300 0.046 0.000 1.273 50 D CA 0.943 54.968 54.000 0.041 0.000 0.904 50 D CB -1.393 39.417 40.800 0.018 0.000 1.089 50 D HN 0.482 8.867 8.370 0.024 0.000 0.478 51 A N -1.641 121.229 122.820 0.082 0.000 1.547 51 A HA -0.032 4.326 4.320 0.064 0.000 0.206 51 A C -1.418 176.262 177.584 0.159 0.000 1.773 51 A CA 1.749 53.836 52.037 0.082 0.000 1.530 51 A CB 0.301 19.314 19.000 0.021 0.000 1.435 51 A HN -0.413 7.729 8.150 0.118 0.079 0.420 52 N N -0.850 117.969 118.700 0.199 0.000 2.270 52 N HA -0.369 4.551 4.740 0.300 0.000 0.181 52 N C 1.506 177.273 175.510 0.429 0.000 1.016 52 N CA 2.080 55.271 53.050 0.234 0.000 0.870 52 N CB 0.044 38.522 38.487 -0.015 0.000 0.979 52 N HN -0.085 8.392 8.380 0.161 0.000 0.431 53 K N -1.476 119.211 120.400 0.478 0.000 2.015 53 K HA -0.438 4.223 4.320 0.569 0.000 0.220 53 K C 0.515 177.296 176.600 0.302 0.000 1.055 53 K CA 3.779 60.336 56.287 0.451 0.000 0.951 53 K CB -0.024 32.600 32.500 0.207 0.000 0.725 53 K HN -0.634 7.800 8.250 0.337 0.018 0.449 54 N N -6.032 112.785 118.700 0.196 0.000 2.553 54 N HA 0.018 4.842 4.740 0.140 0.000 0.298 54 N C -1.075 174.505 175.510 0.116 0.000 1.596 54 N CA -0.846 52.284 53.050 0.133 0.000 0.910 54 N CB -0.587 37.948 38.487 0.080 0.000 1.336 54 N HN 0.006 8.490 8.380 0.174 0.000 0.497 55 K N -0.317 120.175 120.400 0.153 0.000 2.643 55 K HA -0.158 4.210 4.320 0.091 0.006 0.289 55 K C 0.538 177.172 176.600 0.057 0.000 1.110 55 K CA 1.514 57.868 56.287 0.112 0.000 0.890 55 K CB 0.349 32.949 32.500 0.167 0.000 1.010 55 K HN -0.690 7.509 8.250 0.218 0.182 0.478 56 G N -4.182 104.627 108.800 0.014 0.000 4.417 56 G HA2 0.263 4.211 3.960 -0.019 0.000 0.221 56 G HA3 0.263 4.212 3.960 -0.017 0.000 0.221 56 G C -1.082 173.763 174.900 -0.092 0.000 1.003 56 G CA -0.281 44.803 45.100 -0.027 0.000 0.832 56 G HN 0.303 8.601 8.290 0.013 0.000 0.356 57 I N -4.364 116.107 120.570 -0.165 0.000 3.950 57 I HA 0.522 4.570 4.170 -0.203 0.000 0.217 57 I C -2.195 173.655 176.117 -0.444 0.000 1.498 57 I CA -0.829 60.293 61.300 -0.296 0.000 0.801 57 I CB 0.854 38.614 38.000 -0.400 0.000 1.804 57 I HN -0.641 7.489 8.210 -0.133 0.000 0.837 58 T N -2.259 111.891 114.554 -0.673 0.000 2.590 58 T HA 0.247 4.268 4.350 -0.547 0.000 0.282 58 T C -1.938 172.142 174.700 -1.033 0.000 0.989 58 T CA -1.116 60.607 62.100 -0.629 0.000 1.091 58 T CB 2.201 70.918 68.868 -0.251 0.000 1.460 58 T HN -0.216 7.592 8.240 -0.719 0.000 0.499 59 W N -1.221 120.020 121.300 -0.098 0.000 1.023 59 W HA 0.176 4.733 4.660 -0.171 0.000 0.305 59 W C -1.516 174.933 176.519 -0.116 0.000 0.850 59 W CA -0.917 56.295 57.345 -0.222 0.000 1.790 59 W CB 0.543 29.724 29.460 -0.465 0.000 1.654 59 W HN 0.159 8.286 8.180 -0.088 0.000 0.495 60 K N 1.674 122.231 120.400 0.262 0.000 3.290 60 K HA -0.085 4.645 4.320 0.684 0.000 0.271 60 K C 0.669 177.461 176.600 0.319 0.000 1.071 60 K CA 1.134 57.646 56.287 0.374 0.000 1.609 60 K CB 0.959 33.585 32.500 0.211 0.000 2.191 60 K HN -0.087 8.244 8.250 0.136 0.000 0.698 61 E N -1.280 119.049 120.200 0.216 0.000 2.025 61 E HA -0.270 4.207 4.350 0.211 0.000 0.198 61 E C 1.685 178.386 176.600 0.170 0.000 0.955 61 E CA 3.055 59.564 56.400 0.182 0.000 0.862 61 E CB -0.590 29.184 29.700 0.124 0.000 0.837 61 E HN 0.235 8.699 8.360 0.172 0.000 0.488 62 E N 0.007 120.282 120.200 0.126 0.000 2.200 62 E HA -0.325 4.093 4.350 0.114 0.000 0.211 62 E C 1.708 178.400 176.600 0.153 0.000 1.048 62 E CA 3.328 59.797 56.400 0.116 0.000 0.851 62 E CB -0.585 29.161 29.700 0.077 0.000 0.747 62 E HN 0.580 9.003 8.360 0.105 0.000 0.462 63 T N -2.286 112.360 114.554 0.152 0.000 2.732 63 T HA -0.244 4.189 4.350 0.140 0.000 0.261 63 T C 1.790 176.783 174.700 0.488 0.000 1.040 63 T CA 3.368 65.579 62.100 0.185 0.000 1.145 63 T CB -0.790 68.048 68.868 -0.050 0.000 0.866 63 T HN 0.002 8.301 8.240 0.129 0.018 0.427 64 L N 1.035 122.516 121.223 0.430 0.000 2.056 64 L HA -0.173 4.351 4.340 0.307 0.000 0.202 64 L C 2.302 179.320 176.870 0.245 0.000 1.086 64 L CA 2.588 57.613 54.840 0.309 0.000 0.758 64 L CB -0.516 41.645 42.059 0.170 0.000 0.912 64 L HN -0.852 7.403 8.230 0.338 0.178 0.446 65 M N -2.085 117.638 119.600 0.205 0.000 2.164 65 M HA -0.647 3.923 4.480 0.150 0.000 0.251 65 M C 1.275 177.680 176.300 0.175 0.000 1.087 65 M CA 3.569 58.968 55.300 0.166 0.000 1.071 65 M CB -0.275 32.408 32.600 0.138 0.000 1.347 65 M HN 0.029 8.371 8.290 0.212 0.075 0.399 66 E N -3.146 117.180 120.200 0.210 0.000 2.014 66 E HA -0.314 4.128 4.350 0.154 0.000 0.190 66 E C 2.179 178.931 176.600 0.253 0.000 0.980 66 E CA 2.668 59.191 56.400 0.204 0.000 0.807 66 E CB -0.328 29.498 29.700 0.211 0.000 0.770 66 E HN -0.810 7.658 8.360 0.233 0.032 0.451 67 Y N 1.424 121.834 120.300 0.183 0.000 1.977 67 Y HA -0.414 4.272 4.550 0.226 0.000 0.264 67 Y C 2.515 178.456 175.900 0.068 0.000 1.167 67 Y CA 3.087 61.256 58.100 0.115 0.000 1.102 67 Y CB -0.265 38.124 38.460 -0.118 0.000 0.948 67 Y HN -0.685 7.871 8.280 0.460 0.000 0.489 68 L N -2.558 118.906 121.223 0.401 0.000 2.058 68 L HA -0.609 3.902 4.340 0.286 0.000 0.226 68 L C 2.257 179.270 176.870 0.238 0.000 1.089 68 L CA 3.020 58.024 54.840 0.273 0.000 0.799 68 L CB -0.355 41.804 42.059 0.166 0.000 0.900 68 L HN -0.256 8.161 8.230 0.312 0.000 0.442 69 E N -3.795 116.510 120.200 0.176 0.000 2.068 69 E HA -0.363 4.043 4.350 0.095 0.000 0.207 69 E C -0.358 176.301 176.600 0.097 0.000 1.032 69 E CA 2.861 59.329 56.400 0.113 0.000 0.839 69 E CB 0.459 30.214 29.700 0.091 0.000 0.758 69 E HN -0.388 8.083 8.360 0.179 -0.004 0.457 70 N N -5.760 112.996 118.700 0.093 0.000 2.503 70 N HA 0.416 5.200 4.740 0.073 0.000 0.287 70 N C -2.542 172.950 175.510 -0.030 0.000 1.096 70 N CA -1.990 51.090 53.050 0.050 0.000 0.936 70 N CB 1.317 39.812 38.487 0.013 0.000 1.570 70 N HN -0.495 7.947 8.380 0.104 0.000 0.504 71 P HA -0.310 3.283 4.420 -1.377 0.000 0.205 71 P C 0.902 178.038 177.300 -0.273 0.000 1.181 71 P CA 2.352 65.218 63.100 -0.390 0.000 0.933 71 P CB 0.555 32.301 31.700 0.078 0.000 0.775 72 K N -5.057 115.278 120.400 -0.108 0.000 2.259 72 K HA -0.424 3.944 4.320 -0.156 -0.142 0.206 72 K C 1.321 177.831 176.600 -0.150 0.000 1.044 72 K CA 2.652 58.866 56.287 -0.122 0.000 0.931 72 K CB -0.302 32.157 32.500 -0.067 0.000 0.726 72 K HN 0.183 8.409 8.250 -0.040 0.000 0.467 73 K N -2.464 117.879 120.400 -0.095 0.000 2.020 73 K HA -0.275 4.013 4.320 -0.054 0.000 0.212 73 K C 2.278 178.848 176.600 -0.051 0.000 1.050 73 K CA 2.526 58.782 56.287 -0.052 0.000 0.929 73 K CB -0.346 32.152 32.500 -0.003 0.000 0.714 73 K HN -0.772 7.288 8.250 -0.084 0.140 0.443 74 Y N -3.367 116.838 120.300 -0.158 0.000 2.274 74 Y HA -0.215 4.339 4.550 0.006 0.000 0.290 74 Y C -0.644 175.235 175.900 -0.035 0.000 1.145 74 Y CA 1.516 59.587 58.100 -0.048 0.000 1.203 74 Y CB 0.757 39.250 38.460 0.055 0.000 0.984 74 Y HN -0.566 7.748 8.280 0.056 0.000 0.533 75 I N -3.545 116.351 120.570 -1.124 0.000 2.594 75 I HA 0.351 4.179 4.170 -0.571 0.000 0.272 75 I C -2.452 173.365 176.117 -0.499 0.000 1.225 75 I CA -3.719 57.009 61.300 -0.953 0.000 1.084 75 I CB 0.969 38.075 38.000 -1.490 0.000 1.324 75 I HN -0.862 6.790 8.210 -0.761 0.101 0.481 76 P HA -0.043 4.257 4.420 -0.133 0.040 0.228 76 P C -0.053 177.176 177.300 -0.118 0.000 1.151 76 P CA 1.292 64.300 63.100 -0.154 0.000 0.770 76 P CB 0.305 31.940 31.700 -0.108 0.000 0.786 77 G N -4.243 104.471 108.800 -0.143 0.000 3.026 77 G HA2 -0.092 3.832 3.960 -0.060 0.000 0.208 77 G HA3 -0.092 3.818 3.960 -0.084 0.000 0.208 77 G C -0.572 174.293 174.900 -0.057 0.000 1.169 77 G CA -0.588 44.461 45.100 -0.085 0.000 0.788 77 G HN 0.094 8.178 8.290 -0.206 0.082 0.533 78 T N 0.260 114.777 114.554 -0.062 0.000 2.698 78 T HA -0.041 4.332 4.350 0.039 0.000 0.295 78 T C 0.015 174.729 174.700 0.024 0.000 1.007 78 T CA -0.156 61.957 62.100 0.021 0.000 0.980 78 T CB 1.123 70.057 68.868 0.110 0.000 1.036 78 T HN -0.543 7.430 8.240 -0.113 0.199 0.526 79 K N 1.206 121.629 120.400 0.040 0.000 2.646 79 K HA 0.189 4.519 4.320 0.017 0.000 0.206 79 K C -1.177 175.450 176.600 0.045 0.000 1.069 79 K CA -0.442 55.858 56.287 0.023 0.000 1.067 79 K CB -0.117 32.378 32.500 -0.008 0.000 0.807 79 K HN 0.334 8.618 8.250 0.057 0.000 0.482 80 M N -2.999 116.653 119.600 0.087 0.000 2.572 80 M HA 0.344 4.883 4.480 0.098 0.000 0.299 80 M C -2.488 173.900 176.300 0.147 0.000 1.205 80 M CA -0.013 55.361 55.300 0.124 0.000 0.876 80 M CB 3.301 36.004 32.600 0.171 0.000 1.728 80 M HN -0.727 7.558 8.290 0.098 0.064 0.458 81 I N 0.517 121.186 120.570 0.165 0.000 2.752 81 I HA 0.267 4.539 4.170 0.170 0.000 0.295 81 I C -1.819 174.463 176.117 0.276 0.000 1.219 81 I CA -0.007 61.396 61.300 0.171 0.000 1.030 81 I CB 3.244 41.300 38.000 0.094 0.000 1.259 81 I HN 0.108 8.415 8.210 0.162 0.000 0.423 82 F N 7.925 127.917 119.950 0.070 0.000 3.075 82 F HA -0.013 4.539 4.527 0.042 0.000 0.327 82 F C -1.909 173.925 175.800 0.056 0.000 1.038 82 F CA 0.301 58.337 58.000 0.059 0.000 1.285 82 F CB 1.336 40.378 39.000 0.071 0.000 1.570 82 F HN -0.041 8.387 8.300 0.213 0.000 0.762 83 A N 8.064 130.496 122.820 -0.648 0.000 3.079 83 A HA 0.517 4.654 4.320 -0.305 0.000 0.315 83 A C -1.363 175.765 177.584 -0.759 0.000 1.334 83 A CA -0.993 50.741 52.037 -0.505 0.000 1.048 83 A CB -0.699 18.160 19.000 -0.234 0.000 1.156 83 A HN 0.407 8.250 8.150 -0.511 0.000 0.523 84 G N 0.676 108.738 108.800 -1.229 0.000 2.764 84 G HA2 0.041 3.731 3.960 -0.450 0.000 0.218 84 G HA3 0.041 3.646 3.960 -0.591 0.000 0.218 84 G C 0.040 174.896 174.900 -0.072 0.000 1.304 84 G CA -0.104 44.625 45.100 -0.618 0.000 0.847 84 G HN -0.219 7.124 8.290 -1.578 0.000 0.610 85 I N 0.217 120.902 120.570 0.190 0.000 3.078 85 I HA -0.099 4.130 4.170 0.099 0.000 0.296 85 I C -0.786 175.400 176.117 0.115 0.000 1.195 85 I CA -0.334 61.059 61.300 0.155 0.000 1.542 85 I CB -2.066 36.052 38.000 0.197 0.000 1.414 85 I HN -0.216 8.303 8.210 0.516 0.000 0.598 86 K N 0.507 120.937 120.400 0.049 0.000 2.400 86 K HA -0.137 4.233 4.320 0.085 0.000 0.194 86 K C 0.792 177.419 176.600 0.044 0.000 1.033 86 K CA 0.695 57.011 56.287 0.048 0.000 1.021 86 K CB 0.237 32.739 32.500 0.003 0.000 0.808 86 K HN -0.271 7.890 8.250 -0.002 0.088 0.505 87 K N -1.776 118.646 120.400 0.036 0.000 1.994 87 K HA -0.222 4.112 4.320 0.023 0.000 0.229 87 K C 0.604 177.230 176.600 0.044 0.000 1.007 87 K CA 2.235 58.542 56.287 0.033 0.000 1.072 87 K CB 0.226 32.744 32.500 0.030 0.000 0.735 87 K HN -0.131 8.090 8.250 0.034 0.049 0.461 88 K N -6.114 114.316 120.400 0.050 0.000 2.977 88 K HA -0.011 4.349 4.320 0.066 0.000 0.272 88 K C 0.350 176.982 176.600 0.054 0.000 2.836 88 K CA 1.054 57.374 56.287 0.055 0.000 1.566 88 K CB -0.394 32.133 32.500 0.045 0.000 3.066 88 K HN -0.386 7.893 8.250 0.048 0.000 0.372 89 T N 0.460 115.040 114.554 0.043 0.000 2.565 89 T HA -0.388 3.986 4.350 0.040 0.000 0.265 89 T C 1.728 176.456 174.700 0.046 0.000 1.082 89 T CA 3.650 65.774 62.100 0.040 0.000 1.173 89 T CB -1.076 67.810 68.868 0.030 0.000 0.864 89 T HN 0.051 8.313 8.240 0.038 0.000 0.425 90 E N 0.378 120.606 120.200 0.045 0.000 2.097 90 E HA -0.358 4.273 4.350 0.042 -0.256 0.196 90 E C 2.487 179.129 176.600 0.070 0.000 1.000 90 E CA 3.474 59.904 56.400 0.050 0.000 0.804 90 E CB -0.463 29.266 29.700 0.047 0.000 0.740 90 E HN 0.369 8.753 8.360 0.040 0.000 0.454 91 R N -1.910 118.637 120.500 0.080 0.000 2.136 91 R HA -0.451 3.957 4.340 0.113 0.000 0.242 91 R C 2.434 178.798 176.300 0.107 0.000 1.131 91 R CA 3.212 59.373 56.100 0.101 0.000 0.937 91 R CB -0.640 29.721 30.300 0.101 0.000 0.863 91 R HN 0.057 8.296 8.270 0.072 0.074 0.435 92 E N -1.245 119.009 120.200 0.091 0.000 2.049 92 E HA -0.412 4.000 4.350 0.103 0.000 0.198 92 E C 2.256 178.910 176.600 0.090 0.000 1.007 92 E CA 3.072 59.524 56.400 0.088 0.000 0.809 92 E CB -0.207 29.531 29.700 0.062 0.000 0.749 92 E HN -0.355 8.053 8.360 0.079 0.000 0.450 93 D N -0.458 119.989 120.400 0.078 0.000 2.133 93 D HA -0.362 4.320 4.640 0.070 0.000 0.192 93 D C 2.554 178.940 176.300 0.144 0.000 1.001 93 D CA 2.986 57.035 54.000 0.082 0.000 0.844 93 D CB -0.581 40.251 40.800 0.053 0.000 0.944 93 D HN -0.679 7.673 8.370 0.066 0.058 0.447 94 L N -0.322 120.995 121.223 0.156 0.000 1.990 94 L HA -0.409 4.096 4.340 0.274 0.000 0.213 94 L C 1.981 179.053 176.870 0.336 0.000 1.072 94 L CA 3.129 58.123 54.840 0.256 0.000 0.755 94 L CB 0.021 42.202 42.059 0.203 0.000 0.889 94 L HN -0.325 7.891 8.230 0.122 0.087 0.432 95 I N -1.734 118.990 120.570 0.256 0.000 2.036 95 I HA -0.661 3.869 4.170 0.601 0.000 0.231 95 I C 1.423 177.564 176.117 0.041 0.000 1.044 95 I CA 4.573 66.088 61.300 0.358 0.000 1.315 95 I CB -0.272 37.937 38.000 0.347 0.000 1.051 95 I HN -0.541 7.791 8.210 0.203 0.000 0.391 96 A N -0.890 121.873 122.820 -0.095 0.000 1.882 96 A HA -0.490 3.561 4.320 -0.448 0.000 0.220 96 A C 1.666 179.124 177.584 -0.210 0.000 1.253 96 A CA 3.258 55.151 52.037 -0.240 0.000 0.664 96 A CB -1.448 17.495 19.000 -0.095 0.000 0.838 96 A HN -0.529 7.619 8.150 -0.003 0.000 0.460 97 Y N -0.471 119.755 120.300 -0.125 0.000 1.997 97 Y HA -0.483 4.045 4.550 -0.099 -0.037 0.265 97 Y C 2.182 177.996 175.900 -0.144 0.000 1.193 97 Y CA 2.999 61.036 58.100 -0.105 0.000 1.106 97 Y CB -0.589 37.841 38.460 -0.050 0.000 0.940 97 Y HN -0.561 7.811 8.280 0.153 0.000 0.494 98 L N -1.523 119.106 121.223 -0.991 0.000 2.021 98 L HA -0.492 2.856 4.340 -1.654 0.000 0.215 98 L C 2.247 178.904 176.870 -0.355 0.000 1.074 98 L CA 2.418 56.704 54.840 -0.923 0.000 0.760 98 L CB -1.321 40.617 42.059 -0.200 0.000 0.889 98 L HN -0.291 7.837 8.230 -0.169 0.000 0.433 99 K N -0.972 119.143 120.400 -0.475 0.000 2.071 99 K HA -0.392 3.640 4.320 -0.480 0.000 0.217 99 K C 1.839 178.260 176.600 -0.297 0.000 1.054 99 K CA 3.174 59.043 56.287 -0.697 0.000 0.937 99 K CB -0.319 31.535 32.500 -1.076 0.000 0.719 99 K HN 0.064 7.840 8.250 -0.657 0.079 0.454 100 K N -4.424 115.784 120.400 -0.320 0.000 2.367 100 K HA 0.005 4.226 4.320 -0.164 0.000 0.194 100 K C 1.502 177.958 176.600 -0.240 0.000 1.027 100 K CA 0.626 56.783 56.287 -0.216 0.000 1.075 100 K CB 0.743 33.143 32.500 -0.168 0.000 0.845 100 K HN -0.566 7.463 8.250 -0.378 -0.006 0.529 101 A N 0.850 123.427 122.820 -0.404 0.000 1.840 101 A HA -0.034 4.130 4.320 -0.259 0.000 0.214 101 A C 1.556 178.968 177.584 -0.288 0.000 1.198 101 A CA 3.079 54.862 52.037 -0.424 0.000 0.608 101 A CB -0.187 18.228 19.000 -0.975 0.000 0.839 101 A HN 0.016 7.668 8.150 -0.529 0.180 0.443 102 T N -2.370 112.005 114.554 -0.299 0.000 3.215 102 T HA -0.090 4.284 4.350 -0.194 -0.140 0.254 102 T C -0.102 174.508 174.700 -0.150 0.000 1.149 102 T CA 0.896 62.874 62.100 -0.203 0.000 1.042 102 T CB -0.460 68.299 68.868 -0.181 0.000 0.966 102 T HN -0.371 7.648 8.240 -0.369 0.000 0.534 103 N N -0.620 118.000 118.700 -0.132 0.000 2.383 103 N HA 0.027 4.725 4.740 -0.070 0.000 0.192 103 N C 0.179 175.635 175.510 -0.089 0.000 1.141 103 N CA -0.265 52.731 53.050 -0.090 0.000 0.851 103 N CB 0.633 39.072 38.487 -0.080 0.000 0.976 103 N HN -0.710 7.415 8.380 -0.164 0.157 0.465 104 E N 0.000 120.138 120.200 -0.104 0.000 2.725 104 E HA 0.000 4.309 4.350 -0.069 0.000 0.291 104 E CA 0.000 56.351 56.400 -0.082 0.000 0.976 104 E CB 0.000 29.649 29.700 -0.084 0.000 0.812 104 E HN 0.000 8.193 8.360 -0.125 0.093 0.440