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 2kt2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTHLKITGMT CDSCAAHVKE ALEKVPGVQS ALVSYPKGTA QLAIVPGTSP DATA SEQUENCE DALTAAVAGL GYKATLADA 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 M HA 0.000 4.525 4.480 0.075 0.000 0.000 1 M C 0.000 176.351 176.300 0.084 0.000 0.000 1 M CA 0.000 55.347 55.300 0.079 0.000 0.000 1 M CB 0.000 32.623 32.600 0.039 0.000 0.000 2 T N 2.492 117.064 114.554 0.031 0.000 3.781 2 T HA -0.022 4.334 4.350 0.010 0.000 0.286 2 T C -1.435 173.207 174.700 -0.096 0.000 1.277 2 T CA 0.225 62.313 62.100 -0.021 0.000 1.136 2 T CB -1.361 67.473 68.868 -0.056 0.000 1.202 2 T HN -0.050 8.198 8.240 0.013 0.000 0.884 3 H N 4.548 123.619 119.070 0.002 0.000 2.572 3 H HA 0.668 5.405 4.556 0.002 -0.180 0.359 3 H C -1.187 174.143 175.328 0.003 0.000 1.134 3 H CA -0.561 55.488 56.048 0.002 0.000 1.187 3 H CB 3.731 33.493 29.762 0.000 0.000 1.597 3 H HN -0.151 8.172 8.280 0.149 0.046 0.524 4 L N 1.385 122.686 121.223 0.131 0.000 2.370 4 L HA 0.386 4.867 4.340 0.071 -0.099 0.266 4 L C -2.137 174.779 176.870 0.077 0.000 1.002 4 L CA -0.951 53.935 54.840 0.077 0.000 0.818 4 L CB 5.130 47.214 42.059 0.041 0.000 1.325 4 L HN 0.745 9.055 8.230 0.133 0.000 0.418 5 K N 2.358 122.790 120.400 0.053 0.000 2.221 5 K HA 0.379 4.832 4.320 0.046 -0.105 0.258 5 K C -1.328 175.294 176.600 0.036 0.000 0.944 5 K CA -1.395 54.918 56.287 0.042 0.000 0.823 5 K CB 2.795 35.313 32.500 0.030 0.000 1.113 5 K HN 0.601 8.744 8.250 0.047 0.135 0.431 6 I N 7.639 128.227 120.570 0.031 0.000 2.365 6 I HA 0.126 4.312 4.170 0.027 0.000 0.291 6 I C -0.885 175.248 176.117 0.026 0.000 1.004 6 I CA -0.073 61.242 61.300 0.025 0.000 1.311 6 I CB 0.985 38.994 38.000 0.015 0.000 1.401 6 I HN 0.597 8.724 8.210 0.031 0.102 0.491 7 T N 6.204 120.779 114.554 0.035 0.000 2.864 7 T HA 0.345 4.714 4.350 0.031 0.000 0.299 7 T C -0.140 174.593 174.700 0.056 0.000 1.166 7 T CA -1.737 60.386 62.100 0.039 0.000 1.007 7 T CB 2.990 71.882 68.868 0.040 0.000 1.219 7 T HN 0.365 8.630 8.240 0.042 0.000 0.506 8 G N 1.038 109.871 108.800 0.055 0.000 2.708 8 G HA2 -0.389 3.610 3.960 0.064 0.000 0.229 8 G HA3 -0.389 3.636 3.960 0.107 0.000 0.229 8 G C -0.191 174.749 174.900 0.066 0.000 1.236 8 G CA 0.938 46.082 45.100 0.075 0.000 0.749 8 G HN 0.291 8.607 8.290 0.043 0.000 0.515 9 M N -0.123 119.501 119.600 0.040 0.000 2.066 9 M HA -0.028 4.465 4.480 0.022 0.000 0.203 9 M C -0.135 176.168 176.300 0.005 0.000 1.145 9 M CA 0.786 56.086 55.300 -0.001 0.000 1.084 9 M CB 1.062 33.601 32.600 -0.102 0.000 1.177 9 M HN -0.335 7.870 8.290 0.036 0.106 0.588 10 T N 0.141 114.693 114.554 -0.004 0.000 3.391 10 T HA 0.215 4.581 4.350 0.026 0.000 0.233 10 T C -0.542 174.183 174.700 0.041 0.000 0.960 10 T CA 0.904 63.016 62.100 0.019 0.000 1.342 10 T CB 1.729 70.608 68.868 0.019 0.000 1.124 10 T HN 0.042 8.266 8.240 -0.026 0.000 0.396 11 C N -4.603 114.716 119.300 0.032 0.000 3.241 11 C HA 0.163 4.673 4.460 0.084 0.000 0.354 11 C C -1.698 173.269 174.990 -0.039 0.000 1.462 11 C CA -0.752 58.319 59.018 0.089 0.000 1.169 11 C CB 0.611 28.540 27.740 0.315 0.000 1.618 11 C HN -0.506 7.720 8.230 -0.005 0.000 0.429 12 D N -0.190 120.145 120.400 -0.109 0.000 4.450 12 D HA -0.466 3.936 4.640 -0.396 0.000 0.209 12 D C 0.743 176.934 176.300 -0.182 0.000 0.603 12 D CA 2.975 56.753 54.000 -0.371 0.000 1.127 12 D CB -0.626 39.773 40.800 -0.669 0.000 0.621 12 D HN 0.310 8.760 8.370 0.133 0.000 0.431 13 S N 1.765 117.365 115.700 -0.167 0.000 2.419 13 S HA -0.277 4.133 4.470 -0.101 0.000 0.233 13 S C 2.200 176.744 174.600 -0.093 0.000 1.016 13 S CA 3.304 61.437 58.200 -0.111 0.000 0.974 13 S CB -0.299 62.842 63.200 -0.099 0.000 0.786 13 S HN 0.066 8.260 8.310 -0.194 0.000 0.492 14 C N 0.920 120.154 119.300 -0.109 0.000 2.446 14 C HA -0.299 4.037 4.460 -0.206 0.000 0.277 14 C C 1.852 176.757 174.990 -0.143 0.000 1.275 14 C CA 3.018 61.939 59.018 -0.162 0.000 1.727 14 C CB -1.388 26.257 27.740 -0.158 0.000 2.010 14 C HN 0.069 8.130 8.230 -0.106 0.106 0.486 15 A N -0.483 122.294 122.820 -0.072 0.000 2.066 15 A HA -0.223 4.071 4.320 -0.044 0.000 0.218 15 A C 1.629 179.206 177.584 -0.013 0.000 1.157 15 A CA 2.533 54.552 52.037 -0.029 0.000 0.670 15 A CB -0.912 18.107 19.000 0.032 0.000 0.804 15 A HN 0.205 8.214 8.150 -0.064 0.103 0.453 16 A N -0.720 122.091 122.820 -0.015 0.000 1.877 16 A HA -0.351 3.977 4.320 0.012 0.000 0.216 16 A C 1.508 179.139 177.584 0.079 0.000 1.186 16 A CA 3.183 55.227 52.037 0.013 0.000 0.620 16 A CB -1.033 17.960 19.000 -0.012 0.000 0.822 16 A HN -0.004 7.972 8.150 -0.042 0.148 0.443 17 H N -1.056 117.981 119.070 -0.055 0.000 2.428 17 H HA -0.249 4.314 4.556 0.011 0.000 0.296 17 H C 2.271 177.603 175.328 0.007 0.000 1.062 17 H CA 2.348 58.389 56.048 -0.012 0.000 1.350 17 H CB 0.524 30.289 29.762 0.005 0.000 1.403 17 H HN -0.699 7.636 8.280 0.091 0.000 0.533 18 V N 0.193 120.102 119.914 -0.008 0.000 2.295 18 V HA -0.587 3.503 4.120 -0.051 0.000 0.246 18 V C 1.180 177.266 176.094 -0.013 0.000 1.049 18 V CA 5.138 67.414 62.300 -0.039 0.000 1.024 18 V CB -0.266 31.529 31.823 -0.046 0.000 0.648 18 V HN -0.388 7.721 8.190 -0.019 0.069 0.447 19 K N -0.954 119.451 120.400 0.007 0.000 2.097 19 K HA -0.389 3.934 4.320 0.005 0.000 0.206 19 K C 2.008 178.620 176.600 0.019 0.000 1.049 19 K CA 3.490 59.785 56.287 0.012 0.000 0.933 19 K CB -0.321 32.189 32.500 0.018 0.000 0.717 19 K HN 0.145 8.294 8.250 0.011 0.108 0.442 20 E N -0.588 119.639 120.200 0.045 0.000 2.072 20 E HA -0.268 4.113 4.350 0.051 0.000 0.191 20 E C 2.200 178.816 176.600 0.028 0.000 0.985 20 E CA 3.169 59.608 56.400 0.065 0.000 0.801 20 E CB -0.069 29.729 29.700 0.163 0.000 0.750 20 E HN -0.148 8.062 8.360 0.063 0.188 0.452 21 A N -0.659 122.145 122.820 -0.028 0.000 1.969 21 A HA -0.257 4.033 4.320 -0.051 0.000 0.218 21 A C 2.349 179.917 177.584 -0.026 0.000 1.169 21 A CA 2.936 54.935 52.037 -0.063 0.000 0.635 21 A CB -0.494 18.426 19.000 -0.134 0.000 0.810 21 A HN 0.255 8.267 8.150 -0.044 0.112 0.445 22 L N -2.373 118.841 121.223 -0.016 0.000 2.027 22 L HA -0.377 3.957 4.340 -0.011 0.000 0.206 22 L C 2.918 179.785 176.870 -0.004 0.000 1.074 22 L CA 3.034 57.869 54.840 -0.009 0.000 0.745 22 L CB 0.014 42.069 42.059 -0.008 0.000 0.898 22 L HN -0.102 8.016 8.230 -0.016 0.102 0.433 23 E N -2.569 117.632 120.200 0.002 0.000 2.427 23 E HA -0.221 4.130 4.350 0.002 0.000 0.196 23 E C 0.993 177.597 176.600 0.007 0.000 1.028 23 E CA 1.853 58.256 56.400 0.005 0.000 0.864 23 E CB -0.153 29.554 29.700 0.011 0.000 0.813 23 E HN -0.169 8.120 8.360 0.005 0.074 0.514 24 K N -2.479 117.925 120.400 0.007 0.000 2.288 24 K HA -0.151 4.176 4.320 0.012 0.000 0.201 24 K C -0.232 176.369 176.600 0.002 0.000 1.048 24 K CA 1.231 57.522 56.287 0.008 0.000 0.956 24 K CB 0.326 32.831 32.500 0.008 0.000 0.746 24 K HN -0.476 7.617 8.250 0.005 0.159 0.461 25 V N 2.228 122.141 119.914 -0.002 0.000 2.432 25 V HA 0.176 4.295 4.120 -0.003 0.000 0.271 25 V C -0.804 175.289 176.094 -0.002 0.000 1.046 25 V CA -3.411 58.888 62.300 -0.003 0.000 0.945 25 V CB -0.161 31.658 31.823 -0.006 0.000 0.992 25 V HN -0.600 7.427 8.190 -0.003 0.161 0.471 26 P HA 0.023 4.443 4.420 -0.000 0.000 0.247 26 P C 0.020 177.318 177.300 -0.002 0.000 1.225 26 P CA 1.010 64.110 63.100 -0.001 0.000 0.768 26 P CB -0.042 31.658 31.700 -0.000 0.000 1.020 27 G N -0.552 108.246 108.800 -0.004 0.000 2.986 27 G HA2 0.016 3.974 3.960 -0.004 0.000 0.213 27 G HA3 0.016 3.973 3.960 -0.005 0.000 0.213 27 G C -1.444 173.452 174.900 -0.007 0.000 1.156 27 G CA -0.883 44.215 45.100 -0.005 0.000 0.763 27 G HN 0.182 8.357 8.290 -0.004 0.112 0.547 28 V N -0.503 119.407 119.914 -0.007 0.000 2.686 28 V HA -0.165 3.947 4.120 -0.012 0.000 0.295 28 V C -1.002 175.087 176.094 -0.009 0.000 1.055 28 V CA 1.558 63.852 62.300 -0.009 0.000 1.050 28 V CB 1.108 32.926 31.823 -0.008 0.000 0.984 28 V HN -0.683 7.448 8.190 -0.005 0.056 0.482 29 Q N 6.789 126.582 119.800 -0.012 0.000 2.581 29 Q HA 0.239 4.574 4.340 -0.008 0.000 0.222 29 Q C -0.026 175.967 176.000 -0.011 0.000 0.904 29 Q CA 1.102 56.898 55.803 -0.011 0.000 0.923 29 Q CB 1.995 30.726 28.738 -0.012 0.000 1.117 29 Q HN 0.857 9.014 8.270 -0.016 0.104 0.618 30 S N -0.796 114.894 115.700 -0.017 0.000 2.511 30 S HA 0.189 4.652 4.470 -0.011 0.000 0.233 30 S C -2.147 172.438 174.600 -0.025 0.000 1.104 30 S CA -0.141 58.048 58.200 -0.017 0.000 1.129 30 S CB 1.801 64.990 63.200 -0.018 0.000 1.159 30 S HN -0.216 8.082 8.310 -0.021 0.000 0.451 31 A N 5.796 128.605 122.820 -0.018 0.000 2.294 31 A HA 0.262 4.562 4.320 -0.034 0.000 0.316 31 A C -1.483 176.094 177.584 -0.013 0.000 1.359 31 A CA -0.920 51.105 52.037 -0.021 0.000 0.956 31 A CB 0.241 19.234 19.000 -0.013 0.000 1.155 31 A HN 0.685 8.828 8.150 -0.011 0.000 0.544 32 L N 1.967 123.178 121.223 -0.020 0.000 2.318 32 L HA 0.568 4.911 4.340 0.006 0.000 0.277 32 L C -1.404 175.468 176.870 0.004 0.000 1.008 32 L CA -0.924 53.914 54.840 -0.004 0.000 0.846 32 L CB 1.092 43.148 42.059 -0.004 0.000 1.220 32 L HN -0.157 8.050 8.230 -0.038 0.000 0.423 33 V N 4.744 124.672 119.914 0.023 0.000 2.465 33 V HA 0.098 4.237 4.120 0.032 0.000 0.279 33 V C 0.134 176.265 176.094 0.062 0.000 1.045 33 V CA -0.203 62.120 62.300 0.039 0.000 0.938 33 V CB 0.957 32.804 31.823 0.040 0.000 0.986 33 V HN 0.417 8.622 8.190 0.026 0.000 0.467 34 S N 8.543 124.279 115.700 0.059 0.000 2.464 34 S HA 0.319 4.817 4.470 0.048 0.000 0.313 34 S C 0.029 174.653 174.600 0.040 0.000 1.078 34 S CA -0.753 57.471 58.200 0.040 0.000 1.096 34 S CB -0.440 62.770 63.200 0.017 0.000 1.032 34 S HN 0.602 8.846 8.310 0.057 0.100 0.498 35 Y N 7.159 127.460 120.300 0.002 0.000 2.165 35 Y HA -0.205 4.340 4.550 -0.008 0.000 0.286 35 Y C -1.724 174.174 175.900 -0.003 0.000 1.155 35 Y CA 3.553 61.651 58.100 -0.005 0.000 1.164 35 Y CB -2.874 35.580 38.460 -0.009 0.000 0.978 35 Y HN 0.026 8.441 8.280 0.225 0.000 0.513 36 P HA -0.038 3.987 4.420 -0.658 0.000 0.237 36 P C -0.282 176.865 177.300 -0.254 0.000 1.178 36 P CA 0.831 63.542 63.100 -0.647 0.000 0.766 36 P CB -0.322 30.992 31.700 -0.643 0.000 0.876 37 K N -4.558 115.746 120.400 -0.160 0.000 2.313 37 K HA 0.105 4.376 4.320 -0.081 0.000 0.197 37 K C 1.233 177.811 176.600 -0.035 0.000 1.061 37 K CA 0.022 56.263 56.287 -0.077 0.000 0.980 37 K CB 1.533 34.005 32.500 -0.046 0.000 0.888 37 K HN -0.495 7.461 8.250 -0.162 0.197 0.502 38 G N 1.698 110.491 108.800 -0.012 0.000 2.137 38 G HA2 -0.416 3.565 3.960 0.035 0.000 0.237 38 G HA3 -0.416 3.550 3.960 0.010 0.000 0.237 38 G C -1.473 173.443 174.900 0.026 0.000 1.002 38 G CA 0.732 45.842 45.100 0.017 0.000 0.702 38 G HN 0.234 8.414 8.290 -0.019 0.099 0.515 39 T N -0.807 113.769 114.554 0.037 0.000 2.906 39 T HA 0.820 5.327 4.350 0.062 -0.120 0.295 39 T C -2.488 172.263 174.700 0.085 0.000 1.075 39 T CA -2.061 60.079 62.100 0.068 0.000 1.005 39 T CB 3.424 72.340 68.868 0.080 0.000 1.136 39 T HN -0.571 7.657 8.240 0.029 0.030 0.498 40 A N -0.257 122.623 122.820 0.099 0.000 2.343 40 A HA 0.385 4.732 4.320 0.044 0.000 0.316 40 A C -2.484 175.099 177.584 -0.003 0.000 1.104 40 A CA -1.622 50.446 52.037 0.050 0.000 0.768 40 A CB 2.971 21.985 19.000 0.023 0.000 1.213 40 A HN 1.087 9.196 8.150 0.117 0.111 0.456 41 Q N 6.083 125.833 119.800 -0.084 0.000 2.730 41 Q HA 0.426 4.392 4.340 -0.624 0.000 0.244 41 Q C -1.456 174.431 176.000 -0.188 0.000 1.176 41 Q CA -2.148 53.474 55.803 -0.301 0.000 1.024 41 Q CB 0.956 29.554 28.738 -0.233 0.000 1.215 41 Q HN 0.514 8.666 8.270 -0.030 0.101 0.542 42 L N -0.242 120.887 121.223 -0.158 0.000 2.264 42 L HA 0.644 5.102 4.340 -0.073 -0.162 0.289 42 L C -1.305 175.510 176.870 -0.090 0.000 1.044 42 L CA -2.486 52.300 54.840 -0.090 0.000 0.807 42 L CB -0.869 41.159 42.059 -0.052 0.000 1.192 42 L HN -0.449 7.674 8.230 -0.177 0.000 0.425 43 A N 4.582 127.362 122.820 -0.068 0.000 2.301 43 A HA 0.391 4.676 4.320 -0.059 0.000 0.298 43 A C -1.431 176.134 177.584 -0.033 0.000 1.185 43 A CA -1.139 50.867 52.037 -0.052 0.000 0.830 43 A CB 1.466 20.440 19.000 -0.043 0.000 1.112 43 A HN 0.896 8.892 8.150 -0.059 0.119 0.508 44 I N -2.926 117.628 120.570 -0.027 0.000 3.042 44 I HA 0.698 5.015 4.170 -0.016 -0.157 0.310 44 I C -1.403 174.707 176.117 -0.013 0.000 1.117 44 I CA -2.200 59.090 61.300 -0.018 0.000 1.003 44 I CB 3.580 41.570 38.000 -0.016 0.000 1.228 44 I HN -0.003 8.190 8.210 -0.029 0.000 0.443 45 V N 1.840 121.749 119.914 -0.009 0.000 2.924 45 V HA 0.183 4.299 4.120 -0.007 0.000 0.305 45 V C -0.775 175.316 176.094 -0.006 0.000 1.073 45 V CA -1.586 60.710 62.300 -0.007 0.000 1.098 45 V CB 1.849 33.669 31.823 -0.005 0.000 1.000 45 V HN 0.888 8.958 8.190 -0.009 0.114 0.484 46 P HA -0.005 4.413 4.420 -0.003 0.000 0.235 46 P C -1.316 175.983 177.300 -0.002 0.000 1.720 46 P CA 0.648 63.746 63.100 -0.003 0.000 1.003 46 P CB -1.771 29.927 31.700 -0.002 0.000 1.968 47 G N 0.488 109.286 108.800 -0.003 0.000 2.293 47 G HA2 0.064 4.023 3.960 -0.001 0.000 0.180 47 G HA3 0.064 4.023 3.960 -0.002 0.000 0.180 47 G C -0.333 174.566 174.900 -0.002 0.000 1.517 47 G CA 0.567 45.665 45.100 -0.002 0.000 0.645 47 G HN 0.524 8.739 8.290 -0.003 0.074 1.119 48 T N 3.643 118.195 114.554 -0.003 0.000 2.726 48 T HA 0.149 4.497 4.350 -0.003 0.000 0.294 48 T C -0.873 173.826 174.700 -0.002 0.000 1.013 48 T CA -0.438 61.660 62.100 -0.003 0.000 0.996 48 T CB 0.906 69.772 68.868 -0.005 0.000 1.016 48 T HN -0.625 7.613 8.240 -0.004 0.000 0.529 49 S N -0.567 115.132 115.700 -0.001 0.000 2.557 49 S HA 0.391 4.861 4.470 0.001 0.000 0.291 49 S C -1.357 173.244 174.600 0.001 0.000 1.116 49 S CA -3.127 55.074 58.200 0.000 0.000 0.992 49 S CB 1.467 64.668 63.200 0.001 0.000 1.028 49 S HN -0.227 8.082 8.310 -0.002 0.000 0.484 50 P HA -0.111 4.311 4.420 0.004 0.000 0.221 50 P C 0.417 177.723 177.300 0.009 0.000 1.150 50 P CA 1.857 64.960 63.100 0.006 0.000 0.800 50 P CB -0.174 31.532 31.700 0.010 0.000 0.787 51 D N -3.773 116.632 120.400 0.008 0.000 2.269 51 D HA -0.161 4.486 4.640 0.011 0.000 0.208 51 D C 1.289 177.593 176.300 0.006 0.000 0.963 51 D CA 2.815 56.820 54.000 0.008 0.000 0.864 51 D CB -1.129 39.675 40.800 0.007 0.000 0.936 51 D HN 0.617 8.966 8.370 0.007 0.026 0.505 52 A N -0.319 122.503 122.820 0.003 0.000 1.930 52 A HA -0.108 4.213 4.320 0.000 0.000 0.215 52 A C 2.163 179.747 177.584 0.001 0.000 1.176 52 A CA 2.624 54.661 52.037 0.001 0.000 0.632 52 A CB -0.188 18.811 19.000 -0.001 0.000 0.819 52 A HN -0.399 7.574 8.150 0.003 0.180 0.445 53 L N -2.456 118.768 121.223 0.002 0.000 2.072 53 L HA -0.349 3.991 4.340 -0.000 0.000 0.205 53 L C 2.230 179.106 176.870 0.010 0.000 1.079 53 L CA 3.157 57.999 54.840 0.003 0.000 0.752 53 L CB -0.470 41.590 42.059 0.002 0.000 0.906 53 L HN -0.397 7.750 8.230 0.003 0.085 0.436 54 T N 1.569 116.131 114.554 0.014 0.000 2.684 54 T HA -0.411 3.955 4.350 0.027 0.000 0.267 54 T C 1.546 176.257 174.700 0.018 0.000 1.036 54 T CA 4.829 66.941 62.100 0.020 0.000 1.148 54 T CB -0.815 68.065 68.868 0.020 0.000 0.863 54 T HN 0.065 8.312 8.240 0.011 0.000 0.436 55 A N 0.262 123.088 122.820 0.010 0.000 1.969 55 A HA -0.353 3.971 4.320 0.006 0.000 0.218 55 A C 1.438 179.021 177.584 -0.002 0.000 1.169 55 A CA 2.859 54.898 52.037 0.004 0.000 0.635 55 A CB -1.024 17.977 19.000 0.000 0.000 0.810 55 A HN -0.022 8.023 8.150 0.008 0.110 0.445 56 A N -0.527 122.292 122.820 -0.002 0.000 1.877 56 A HA -0.193 4.116 4.320 -0.019 0.000 0.216 56 A C 1.819 179.399 177.584 -0.005 0.000 1.186 56 A CA 2.847 54.878 52.037 -0.010 0.000 0.620 56 A CB -0.786 18.208 19.000 -0.010 0.000 0.822 56 A HN -0.223 7.726 8.150 0.001 0.202 0.443 57 V N -2.218 117.711 119.914 0.026 0.000 2.358 57 V HA -0.345 3.841 4.120 0.111 0.000 0.246 57 V C 1.773 177.913 176.094 0.077 0.000 1.047 57 V CA 3.478 65.830 62.300 0.086 0.000 1.035 57 V CB -0.192 31.693 31.823 0.104 0.000 0.658 57 V HN -0.058 8.146 8.190 0.023 0.000 0.452 58 A N -1.782 121.063 122.820 0.041 0.000 1.969 58 A HA -0.049 4.442 4.320 0.050 -0.141 0.218 58 A C 2.460 180.028 177.584 -0.027 0.000 1.169 58 A CA 2.424 54.474 52.037 0.023 0.000 0.635 58 A CB -0.335 18.677 19.000 0.020 0.000 0.810 58 A HN 0.283 8.454 8.150 0.035 0.000 0.445 59 G N -4.061 104.715 108.800 -0.041 0.000 3.088 59 G HA2 -0.030 3.894 3.960 -0.060 0.000 0.212 59 G HA3 -0.030 3.901 3.960 -0.048 0.000 0.212 59 G C -0.245 174.585 174.900 -0.118 0.000 1.173 59 G CA 0.495 45.556 45.100 -0.064 0.000 0.779 59 G HN 0.095 8.155 8.290 -0.024 0.216 0.540 60 L N -0.156 120.955 121.223 -0.187 0.000 2.700 60 L HA 0.242 4.435 4.340 -0.244 0.000 0.234 60 L C -0.386 176.083 176.870 -0.669 0.000 1.156 60 L CA -0.952 53.677 54.840 -0.351 0.000 0.946 60 L CB 0.148 42.020 42.059 -0.313 0.000 1.216 60 L HN -0.726 7.210 8.230 -0.139 0.211 0.493 61 G N -2.608 105.930 108.800 -0.438 0.000 2.194 61 G HA2 -0.323 3.520 3.960 -0.196 0.000 0.236 61 G HA3 -0.323 3.371 3.960 -0.444 0.000 0.236 61 G C -0.365 174.370 174.900 -0.276 0.000 0.987 61 G CA 0.241 45.115 45.100 -0.377 0.000 0.635 61 G HN -0.622 7.426 8.290 -0.262 0.085 0.520 62 Y N -0.990 119.318 120.300 0.013 0.000 2.719 62 Y HA 0.497 5.058 4.550 0.019 0.000 0.335 62 Y C -0.930 174.976 175.900 0.009 0.000 1.198 62 Y CA -2.542 55.566 58.100 0.014 0.000 1.274 62 Y CB 1.217 39.686 38.460 0.015 0.000 1.500 62 Y HN -0.808 7.117 8.280 -0.459 0.080 0.616 63 K N -0.652 119.871 120.400 0.204 0.000 2.482 63 K HA 0.361 4.732 4.320 0.085 0.000 0.251 63 K C -2.758 173.897 176.600 0.091 0.000 0.936 63 K CA -1.237 55.114 56.287 0.107 0.000 0.791 63 K CB 3.789 36.334 32.500 0.075 0.000 1.213 63 K HN -0.179 8.215 8.250 0.239 0.000 0.428 64 A N 4.901 127.762 122.820 0.068 0.000 2.356 64 A HA 0.996 5.505 4.320 0.052 -0.158 0.323 64 A C -1.177 176.430 177.584 0.038 0.000 1.119 64 A CA -1.608 50.460 52.037 0.052 0.000 0.790 64 A CB 3.154 22.184 19.000 0.050 0.000 1.273 64 A HN 0.447 8.633 8.150 0.060 0.000 0.452 65 T N -0.977 113.598 114.554 0.035 0.000 2.626 65 T HA 0.357 4.723 4.350 0.026 0.000 0.279 65 T C -1.821 172.898 174.700 0.032 0.000 0.983 65 T CA -2.143 59.974 62.100 0.029 0.000 1.059 65 T CB 2.537 71.420 68.868 0.025 0.000 1.396 65 T HN 0.631 8.785 8.240 0.037 0.108 0.519 66 L N -2.423 118.818 121.223 0.030 0.000 2.562 66 L HA 0.391 4.857 4.340 0.052 -0.095 0.266 66 L C -2.152 174.738 176.870 0.033 0.000 0.949 66 L CA -0.065 54.799 54.840 0.039 0.000 0.879 66 L CB 2.715 44.796 42.059 0.036 0.000 1.278 66 L HN 0.192 8.436 8.230 0.025 0.000 0.404 67 A N 4.773 127.618 122.820 0.041 0.000 2.500 67 A HA 0.073 4.399 4.320 0.009 0.000 0.291 67 A C -2.514 175.063 177.584 -0.012 0.000 1.048 67 A CA 0.046 52.089 52.037 0.010 0.000 0.791 67 A CB 2.015 21.009 19.000 -0.010 0.000 1.309 67 A HN 0.066 8.257 8.150 0.068 0.000 0.397 68 D N 3.331 123.715 120.400 -0.026 0.000 2.416 68 D HA -0.003 4.608 4.640 -0.048 0.000 0.240 68 D C -0.848 175.259 176.300 -0.321 0.000 1.250 68 D CA -0.041 53.899 54.000 -0.100 0.000 0.967 68 D CB -0.192 40.629 40.800 0.033 0.000 1.059 68 D HN 0.172 8.537 8.370 -0.008 0.000 0.512 69 A N 0.000 122.438 122.820 -0.637 0.000 2.254 69 A HA 0.000 4.122 4.320 -0.330 0.000 0.244 69 A CA 0.000 51.749 52.037 -0.481 0.000 0.836 69 A CB 0.000 18.858 19.000 -0.237 0.000 0.831 69 A HN 0.000 7.678 8.150 -0.786 0.000 0.486