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 2l0q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIPLSNIEER VKKIIVEQLG VDEAEVKNEA SFVDDLGADS LDTVELVMAL DATA SEQUENCE EEEFDTEIPD EEAEKITTVQ AAIDYVNSHQ 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 3.979 3.960 0.032 0.000 0.244 1 G C 0.000 174.929 174.900 0.049 0.000 0.946 1 G CA 0.000 45.123 45.100 0.039 0.000 0.502 2 I N 1.757 122.368 120.570 0.068 0.000 2.404 2 I HA 0.371 4.580 4.170 0.065 0.000 0.293 2 I C -2.143 174.018 176.117 0.074 0.000 0.992 2 I CA -4.330 57.018 61.300 0.081 0.000 1.149 2 I CB 0.829 38.908 38.000 0.132 0.000 1.315 2 I HN -0.064 8.319 8.210 0.072 -0.130 0.446 3 P HA 0.222 4.668 4.420 0.043 0.000 0.271 3 P C 1.056 178.395 177.300 0.065 0.000 1.216 3 P CA -0.779 62.352 63.100 0.052 0.000 0.776 3 P CB 0.801 32.525 31.700 0.041 0.000 0.881 4 L N 0.594 121.849 121.223 0.053 0.000 2.187 4 L HA -0.334 4.046 4.340 0.067 0.000 0.213 4 L C 1.467 178.373 176.870 0.061 0.000 1.100 4 L CA 3.042 57.916 54.840 0.056 0.000 0.765 4 L CB -0.924 41.158 42.059 0.039 0.000 0.904 4 L HN 0.142 8.397 8.230 0.043 0.000 0.437 5 S N -0.112 115.619 115.700 0.051 0.000 2.423 5 S HA -0.300 4.196 4.470 0.044 0.000 0.231 5 S C 1.942 176.577 174.600 0.057 0.000 1.014 5 S CA 3.776 62.004 58.200 0.047 0.000 0.965 5 S CB -0.802 62.419 63.200 0.035 0.000 0.785 5 S HN 0.039 8.336 8.310 0.045 0.040 0.495 6 N N 1.853 120.596 118.700 0.072 0.000 2.197 6 N HA -0.115 4.658 4.740 0.056 0.000 0.184 6 N C 1.604 177.196 175.510 0.137 0.000 1.030 6 N CA 3.040 56.138 53.050 0.080 0.000 0.851 6 N CB 0.435 38.966 38.487 0.073 0.000 1.003 6 N HN -0.224 8.038 8.380 0.073 0.161 0.430 7 I N 0.931 121.620 120.570 0.199 0.000 2.264 7 I HA -0.608 3.918 4.170 0.593 0.000 0.248 7 I C 1.639 177.883 176.117 0.212 0.000 1.111 7 I CA 4.490 65.979 61.300 0.315 0.000 1.382 7 I CB -0.243 37.876 38.000 0.198 0.000 1.060 7 I HN -0.527 7.781 8.210 0.164 0.000 0.418 8 E N -1.343 118.932 120.200 0.125 0.000 2.038 8 E HA -0.445 3.958 4.350 0.087 0.000 0.195 8 E C 2.373 179.028 176.600 0.091 0.000 1.000 8 E CA 3.752 60.207 56.400 0.091 0.000 0.803 8 E CB -0.606 29.132 29.700 0.064 0.000 0.750 8 E HN -0.133 8.283 8.360 0.109 0.010 0.448 9 E N -0.937 119.311 120.200 0.079 0.000 2.110 9 E HA -0.365 4.015 4.350 0.050 0.000 0.193 9 E C 2.450 179.090 176.600 0.067 0.000 0.988 9 E CA 2.847 59.282 56.400 0.059 0.000 0.804 9 E CB -0.252 29.472 29.700 0.039 0.000 0.745 9 E HN -0.715 7.692 8.360 0.077 0.000 0.458 10 R N -0.968 119.592 120.500 0.100 0.000 2.075 10 R HA -0.277 4.075 4.340 0.021 0.000 0.230 10 R C 2.429 178.824 176.300 0.159 0.000 1.140 10 R CA 2.840 58.998 56.100 0.098 0.000 0.928 10 R CB -0.291 30.068 30.300 0.099 0.000 0.834 10 R HN -0.003 8.259 8.270 0.122 0.082 0.429 11 V N -0.535 119.530 119.914 0.252 0.000 2.282 11 V HA -0.578 3.680 4.120 0.231 0.000 0.249 11 V C 1.852 178.006 176.094 0.100 0.000 1.057 11 V CA 4.683 67.097 62.300 0.190 0.000 1.032 11 V CB -0.457 31.450 31.823 0.140 0.000 0.645 11 V HN 0.483 8.753 8.190 0.309 0.106 0.447 12 K N -1.602 118.849 120.400 0.085 0.000 2.063 12 K HA -0.358 3.995 4.320 0.054 0.000 0.208 12 K C 1.967 178.587 176.600 0.034 0.000 1.048 12 K CA 3.150 59.470 56.287 0.055 0.000 0.928 12 K CB -0.747 31.783 32.500 0.051 0.000 0.713 12 K HN -0.354 7.955 8.250 0.098 0.000 0.442 13 K N -0.484 119.937 120.400 0.034 0.000 2.020 13 K HA -0.366 3.960 4.320 0.010 0.000 0.212 13 K C 2.191 178.793 176.600 0.003 0.000 1.050 13 K CA 3.470 59.765 56.287 0.014 0.000 0.929 13 K CB -0.281 32.224 32.500 0.008 0.000 0.714 13 K HN -0.311 7.787 8.250 0.048 0.181 0.443 14 I N -0.777 119.798 120.570 0.008 0.000 2.127 14 I HA -0.520 3.638 4.170 -0.020 0.000 0.241 14 I C 1.999 178.093 176.117 -0.039 0.000 1.075 14 I CA 4.758 66.050 61.300 -0.013 0.000 1.334 14 I CB 0.076 38.076 38.000 -0.000 0.000 1.040 14 I HN -0.468 7.760 8.210 0.030 0.000 0.405 15 I N -0.846 119.697 120.570 -0.044 0.000 2.315 15 I HA -0.556 3.533 4.170 -0.134 0.000 0.251 15 I C 2.382 178.473 176.117 -0.043 0.000 1.125 15 I CA 4.318 65.575 61.300 -0.073 0.000 1.392 15 I CB -0.633 37.341 38.000 -0.043 0.000 1.065 15 I HN -0.339 7.860 8.210 -0.018 0.000 0.424 16 V N 0.426 120.328 119.914 -0.020 0.000 2.488 16 V HA -0.480 3.635 4.120 -0.009 0.000 0.246 16 V C 1.706 177.789 176.094 -0.018 0.000 1.046 16 V CA 4.326 66.619 62.300 -0.012 0.000 1.053 16 V CB -0.053 31.769 31.823 -0.002 0.000 0.679 16 V HN -0.167 7.878 8.190 -0.012 0.138 0.458 17 E N -1.304 118.882 120.200 -0.023 0.000 2.208 17 E HA -0.246 4.092 4.350 -0.019 0.000 0.193 17 E C 2.108 178.689 176.600 -0.032 0.000 0.988 17 E CA 2.636 59.021 56.400 -0.024 0.000 0.828 17 E CB -0.310 29.376 29.700 -0.024 0.000 0.763 17 E HN -0.430 7.818 8.360 -0.023 0.098 0.478 18 Q N -2.350 117.423 119.800 -0.045 0.000 2.089 18 Q HA -0.104 4.207 4.340 -0.048 0.000 0.195 18 Q C 1.941 177.913 176.000 -0.046 0.000 0.963 18 Q CA 1.625 57.395 55.803 -0.056 0.000 0.834 18 Q CB 0.387 29.071 28.738 -0.091 0.000 0.906 18 Q HN 0.021 8.232 8.270 -0.049 0.030 0.452 19 L N -2.885 118.312 121.223 -0.044 0.000 2.116 19 L HA -0.043 4.280 4.340 -0.027 0.000 0.200 19 L C 1.370 178.230 176.870 -0.016 0.000 1.084 19 L CA 1.408 56.231 54.840 -0.027 0.000 0.766 19 L CB 0.555 42.601 42.059 -0.021 0.000 0.930 19 L HN -0.225 7.975 8.230 -0.049 0.000 0.453 20 G N -3.379 105.413 108.800 -0.013 0.000 2.148 20 G HA2 -0.266 3.808 3.960 -0.009 0.000 0.157 20 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.157 20 G C -0.721 174.178 174.900 -0.002 0.000 1.012 20 G CA -0.312 44.783 45.100 -0.008 0.000 0.677 20 G HN -0.260 8.021 8.290 -0.015 0.000 0.506 21 V N -3.697 116.218 119.914 0.001 0.000 3.369 21 V HA 0.479 4.602 4.120 0.006 0.000 0.301 21 V C -1.055 175.044 176.094 0.009 0.000 1.184 21 V CA -2.935 59.369 62.300 0.006 0.000 1.013 21 V CB 1.463 33.293 31.823 0.011 0.000 1.230 21 V HN -0.626 7.564 8.190 -0.001 0.000 0.464 22 D N 0.641 121.048 120.400 0.012 0.000 2.317 22 D HA 0.123 4.770 4.640 0.011 0.000 0.252 22 D C 0.736 177.047 176.300 0.019 0.000 1.174 22 D CA 0.094 54.102 54.000 0.013 0.000 0.866 22 D CB 1.460 42.267 40.800 0.013 0.000 1.127 22 D HN 0.057 8.434 8.370 0.012 0.000 0.467 23 E N 6.619 126.831 120.200 0.020 0.000 2.219 23 E HA -0.380 3.989 4.350 0.030 0.000 0.198 23 E C 0.143 176.761 176.600 0.030 0.000 0.998 23 E CA 2.146 58.562 56.400 0.027 0.000 0.818 23 E CB -0.847 28.869 29.700 0.027 0.000 0.741 23 E HN 0.513 8.882 8.360 0.016 0.000 0.477 24 A N -0.611 122.223 122.820 0.024 0.000 1.858 24 A HA -0.294 4.041 4.320 0.024 0.000 0.216 24 A C 1.539 179.137 177.584 0.024 0.000 1.190 24 A CA 2.718 54.769 52.037 0.023 0.000 0.617 24 A CB -0.327 18.683 19.000 0.018 0.000 0.827 24 A HN -0.307 8.147 8.150 0.020 -0.292 0.443 25 E N -3.142 117.071 120.200 0.023 0.000 2.171 25 E HA -0.285 4.077 4.350 0.020 0.000 0.197 25 E C 0.747 177.366 176.600 0.031 0.000 0.997 25 E CA 1.473 57.887 56.400 0.023 0.000 0.810 25 E CB -0.156 29.557 29.700 0.022 0.000 0.738 25 E HN -0.328 8.044 8.360 0.021 0.000 0.467 26 V N 0.349 120.286 119.914 0.039 0.000 2.400 26 V HA -0.271 3.885 4.120 0.061 0.000 0.263 26 V C -0.287 175.837 176.094 0.050 0.000 1.026 26 V CA 0.387 62.721 62.300 0.056 0.000 1.077 26 V CB -1.405 30.460 31.823 0.070 0.000 1.054 26 V HN -0.804 7.278 8.190 0.036 0.129 0.477 27 K N 7.095 127.520 120.400 0.041 0.000 2.237 27 K HA -0.009 4.326 4.320 0.026 0.000 0.270 27 K C -0.174 176.442 176.600 0.027 0.000 1.015 27 K CA -0.330 55.974 56.287 0.027 0.000 0.949 27 K CB 0.733 33.242 32.500 0.015 0.000 0.976 27 K HN -0.334 7.941 8.250 0.041 0.000 0.472 28 N N 1.335 120.047 118.700 0.020 0.000 2.171 28 N HA -0.237 4.521 4.740 0.030 0.000 0.184 28 N C 1.161 176.663 175.510 -0.013 0.000 1.021 28 N CA 3.304 56.362 53.050 0.014 0.000 0.854 28 N CB 0.329 38.825 38.487 0.015 0.000 0.994 28 N HN 0.264 8.654 8.380 0.018 0.000 0.426 29 E N -2.746 117.445 120.200 -0.016 0.000 2.208 29 E HA -0.214 4.113 4.350 -0.037 0.000 0.193 29 E C -0.107 176.463 176.600 -0.050 0.000 0.988 29 E CA 0.969 57.350 56.400 -0.031 0.000 0.828 29 E CB -0.145 29.543 29.700 -0.021 0.000 0.763 29 E HN 0.101 8.457 8.360 -0.006 0.000 0.478 30 A N -1.246 121.550 122.820 -0.039 0.000 2.327 30 A HA -0.041 4.249 4.320 -0.049 0.000 0.255 30 A C -0.456 177.062 177.584 -0.110 0.000 1.099 30 A CA 0.167 52.175 52.037 -0.048 0.000 0.801 30 A CB 0.917 19.911 19.000 -0.011 0.000 1.062 30 A HN -0.420 7.591 8.150 -0.020 0.127 0.496 31 S N -2.560 113.063 115.700 -0.129 0.000 2.748 31 S HA 0.107 4.362 4.470 -0.496 -0.083 0.299 31 S C 0.902 175.423 174.600 -0.131 0.000 1.119 31 S CA -1.615 56.416 58.200 -0.282 0.000 0.997 31 S CB 1.011 64.075 63.200 -0.226 0.000 1.223 31 S HN -0.126 8.138 8.310 -0.076 0.000 0.541 32 F N -0.434 119.514 119.950 -0.003 0.000 2.569 32 F HA 0.043 4.569 4.527 -0.001 0.000 0.295 32 F C 1.309 177.108 175.800 -0.002 0.000 1.115 32 F CA 1.645 59.643 58.000 -0.003 0.000 1.450 32 F CB -0.168 38.828 39.000 -0.006 0.000 1.107 32 F HN -0.291 7.724 8.300 -0.476 0.000 0.563 33 V N -5.808 114.184 119.914 0.129 0.000 3.219 33 V HA -0.119 4.165 4.120 0.085 -0.114 0.240 33 V C 0.654 176.769 176.094 0.034 0.000 1.222 33 V CA 2.086 64.432 62.300 0.076 0.000 1.181 33 V CB 0.699 32.559 31.823 0.061 0.000 0.941 33 V HN -0.637 7.556 8.190 0.059 0.032 0.471 34 D N 0.578 120.981 120.400 0.006 0.000 2.120 34 D HA -0.372 4.266 4.640 -0.005 0.000 0.191 34 D C 1.183 177.486 176.300 0.004 0.000 0.994 34 D CA 3.878 57.874 54.000 -0.007 0.000 0.838 34 D CB 0.099 40.879 40.800 -0.033 0.000 0.976 34 D HN 0.180 8.543 8.370 -0.012 0.000 0.447 35 D N -2.989 117.416 120.400 0.007 0.000 2.290 35 D HA -0.047 4.599 4.640 0.011 0.000 0.224 35 D C 1.995 178.314 176.300 0.032 0.000 0.967 35 D CA 1.978 55.987 54.000 0.015 0.000 0.893 35 D CB 0.570 41.377 40.800 0.012 0.000 1.037 35 D HN -0.150 8.220 8.370 -0.001 0.000 0.477 36 L N -1.416 119.839 121.223 0.054 0.000 2.081 36 L HA -0.240 4.134 4.340 0.056 0.000 0.212 36 L C 1.231 178.132 176.870 0.051 0.000 1.080 36 L CA 1.847 56.727 54.840 0.067 0.000 0.754 36 L CB 0.126 42.255 42.059 0.117 0.000 0.893 36 L HN -0.711 7.555 8.230 0.060 0.000 0.433 37 G N -5.136 103.693 108.800 0.049 0.000 2.147 37 G HA2 -0.369 3.758 3.960 0.031 0.000 0.244 37 G HA3 -0.369 3.608 3.960 0.028 0.000 0.244 37 G C -0.628 174.296 174.900 0.039 0.000 1.005 37 G CA -0.286 44.836 45.100 0.036 0.000 0.713 37 G HN -0.584 7.612 8.290 0.053 0.125 0.515 38 A N -0.741 122.113 122.820 0.056 0.000 2.251 38 A HA 0.159 4.499 4.320 0.033 0.000 0.278 38 A C -1.249 176.362 177.584 0.046 0.000 1.206 38 A CA -0.522 51.544 52.037 0.049 0.000 0.822 38 A CB 1.431 20.466 19.000 0.059 0.000 1.187 38 A HN -0.570 7.592 8.150 0.077 0.034 0.504 39 D N -2.917 117.504 120.400 0.035 0.000 2.506 39 D HA 0.225 4.884 4.640 0.033 0.000 0.254 39 D C 0.876 177.197 176.300 0.036 0.000 1.089 39 D CA -0.755 53.263 54.000 0.030 0.000 1.050 39 D CB 2.881 43.691 40.800 0.017 0.000 1.221 39 D HN -0.236 8.150 8.370 0.026 0.000 0.589 40 S N 0.026 115.744 115.700 0.029 0.000 2.402 40 S HA -0.352 4.146 4.470 0.046 0.000 0.233 40 S C 2.107 176.718 174.600 0.018 0.000 1.030 40 S CA 3.288 61.506 58.200 0.030 0.000 1.003 40 S CB 0.131 63.343 63.200 0.021 0.000 0.813 40 S HN 0.275 8.600 8.310 0.024 0.000 0.477 41 L N 1.019 122.246 121.223 0.007 0.000 2.046 41 L HA -0.236 4.098 4.340 -0.009 0.000 0.208 41 L C 1.433 178.288 176.870 -0.025 0.000 1.077 41 L CA 3.062 57.897 54.840 -0.008 0.000 0.747 41 L CB -0.491 41.562 42.059 -0.010 0.000 0.896 41 L HN -0.035 8.173 8.230 0.009 0.028 0.432 42 D N -2.181 118.205 120.400 -0.023 0.000 2.087 42 D HA -0.328 4.261 4.640 -0.085 0.000 0.192 42 D C 1.946 178.175 176.300 -0.119 0.000 0.993 42 D CA 3.175 57.135 54.000 -0.067 0.000 0.828 42 D CB -0.232 40.546 40.800 -0.037 0.000 0.968 42 D HN -0.391 7.883 8.370 -0.003 0.094 0.448 43 T N -1.038 113.505 114.554 -0.020 0.000 2.607 43 T HA -0.461 3.869 4.350 -0.033 0.000 0.267 43 T C 2.314 176.997 174.700 -0.028 0.000 1.049 43 T CA 4.162 66.289 62.100 0.045 0.000 1.162 43 T CB -0.204 68.788 68.868 0.206 0.000 0.863 43 T HN -0.759 7.508 8.240 0.044 0.000 0.424 44 V N 2.019 121.925 119.914 -0.012 0.000 2.380 44 V HA -0.617 3.494 4.120 -0.015 0.000 0.251 44 V C 2.019 178.080 176.094 -0.054 0.000 1.063 44 V CA 4.380 66.665 62.300 -0.024 0.000 1.055 44 V CB -0.402 31.412 31.823 -0.015 0.000 0.657 44 V HN -0.271 7.921 8.190 0.005 0.000 0.455 45 E N -0.347 119.808 120.200 -0.075 0.000 2.058 45 E HA -0.275 4.038 4.350 -0.062 0.000 0.194 45 E C 2.677 179.210 176.600 -0.112 0.000 0.997 45 E CA 3.431 59.779 56.400 -0.086 0.000 0.801 45 E CB -0.246 29.398 29.700 -0.093 0.000 0.746 45 E HN -0.360 7.857 8.360 -0.073 0.100 0.450 46 L N -1.705 119.406 121.223 -0.186 0.000 2.093 46 L HA -0.471 3.765 4.340 -0.173 0.000 0.208 46 L C 1.985 178.787 176.870 -0.113 0.000 1.085 46 L CA 2.970 57.682 54.840 -0.213 0.000 0.755 46 L CB -0.620 41.154 42.059 -0.475 0.000 0.904 46 L HN -0.284 7.733 8.230 -0.227 0.077 0.435 47 V N -0.460 119.401 119.914 -0.088 0.000 2.233 47 V HA -0.668 3.404 4.120 -0.080 0.000 0.247 47 V C 2.090 178.147 176.094 -0.063 0.000 1.050 47 V CA 4.738 66.996 62.300 -0.070 0.000 1.010 47 V CB -0.437 31.354 31.823 -0.053 0.000 0.637 47 V HN -0.159 7.897 8.190 -0.093 0.078 0.444 48 M N -2.586 116.983 119.600 -0.051 0.000 2.108 48 M HA -0.457 4.002 4.480 -0.036 0.000 0.261 48 M C 2.244 178.531 176.300 -0.023 0.000 1.066 48 M CA 3.615 58.894 55.300 -0.036 0.000 1.107 48 M CB -0.884 31.696 32.600 -0.032 0.000 1.356 48 M HN -0.297 7.961 8.290 -0.052 0.000 0.406 49 A N -0.111 122.694 122.820 -0.026 0.000 1.940 49 A HA -0.234 4.262 4.320 -0.009 -0.182 0.219 49 A C 2.160 179.771 177.584 0.045 0.000 1.176 49 A CA 2.791 54.825 52.037 -0.005 0.000 0.631 49 A CB -0.712 18.276 19.000 -0.021 0.000 0.814 49 A HN -0.234 7.890 8.150 -0.043 0.000 0.446 50 L N -1.938 119.314 121.223 0.049 0.000 2.005 50 L HA -0.429 4.099 4.340 0.313 0.000 0.207 50 L C 2.399 179.337 176.870 0.114 0.000 1.072 50 L CA 3.024 57.941 54.840 0.127 0.000 0.744 50 L CB -0.002 42.052 42.059 -0.008 0.000 0.895 50 L HN -0.148 7.961 8.230 -0.001 0.120 0.433 51 E N -2.995 117.215 120.200 0.018 0.000 2.409 51 E HA -0.283 4.303 4.350 0.027 -0.220 0.198 51 E C 2.528 179.146 176.600 0.030 0.000 1.024 51 E CA 2.400 58.807 56.400 0.012 0.000 0.861 51 E CB -0.839 28.844 29.700 -0.029 0.000 0.788 51 E HN -0.223 8.125 8.360 -0.021 0.000 0.521 52 E N -0.792 119.425 120.200 0.028 0.000 2.099 52 E HA -0.061 4.294 4.350 0.008 0.000 0.191 52 E C 1.327 177.929 176.600 0.005 0.000 0.962 52 E CA 1.925 58.331 56.400 0.011 0.000 0.826 52 E CB 0.360 30.058 29.700 -0.003 0.000 0.788 52 E HN -0.343 7.854 8.360 0.031 0.181 0.461 53 E N -1.410 118.794 120.200 0.007 0.000 2.030 53 E HA -0.076 4.222 4.350 -0.086 0.000 0.189 53 E C 2.110 178.647 176.600 -0.106 0.000 0.974 53 E CA 2.329 58.684 56.400 -0.076 0.000 0.807 53 E CB 0.439 30.064 29.700 -0.125 0.000 0.771 53 E HN 0.139 8.404 8.360 0.038 0.118 0.451 54 F N -2.550 117.398 119.950 -0.003 0.000 2.699 54 F HA -0.197 4.341 4.527 0.019 0.000 0.298 54 F C -0.139 175.672 175.800 0.018 0.000 1.154 54 F CA 1.543 59.550 58.000 0.013 0.000 1.457 54 F CB 0.276 39.286 39.000 0.018 0.000 1.106 54 F HN -0.443 8.010 8.300 0.254 0.000 0.585 55 D N -3.385 117.102 120.400 0.145 0.000 2.751 55 D HA -0.380 4.523 4.640 0.063 -0.225 0.233 55 D C -0.409 175.958 176.300 0.111 0.000 1.149 55 D CA 0.895 54.952 54.000 0.094 0.000 0.682 55 D CB -0.904 39.936 40.800 0.067 0.000 1.068 55 D HN -0.500 7.945 8.370 0.115 -0.006 0.429 56 T N -4.501 110.122 114.554 0.114 0.000 2.902 56 T HA 0.139 4.569 4.350 0.134 0.000 0.280 56 T C -0.126 174.588 174.700 0.023 0.000 0.992 56 T CA -1.103 61.048 62.100 0.085 0.000 1.015 56 T CB 1.967 70.852 68.868 0.028 0.000 1.044 56 T HN -0.798 7.505 8.240 0.127 0.013 0.520 57 E N 2.475 122.700 120.200 0.042 0.000 1.932 57 E HA 0.072 4.428 4.350 0.011 0.000 0.259 57 E C -0.680 175.881 176.600 -0.066 0.000 1.099 57 E CA -0.534 55.880 56.400 0.023 0.000 0.970 57 E CB -0.570 29.185 29.700 0.092 0.000 1.143 57 E HN 0.271 8.698 8.360 0.112 0.000 0.441 58 I N 4.900 125.383 120.570 -0.145 0.000 2.523 58 I HA 0.246 4.238 4.170 -0.297 0.000 0.281 58 I C -1.823 174.225 176.117 -0.114 0.000 1.126 58 I CA -4.222 56.937 61.300 -0.234 0.000 1.187 58 I CB -1.279 36.520 38.000 -0.335 0.000 1.478 58 I HN -0.456 7.692 8.210 -0.103 0.000 0.522 59 P HA 0.208 4.614 4.420 -0.024 0.000 0.288 59 P C 0.058 177.342 177.300 -0.027 0.000 1.291 59 P CA -0.971 62.113 63.100 -0.026 0.000 0.766 59 P CB 1.112 32.812 31.700 0.001 0.000 1.242 60 D N -1.435 118.959 120.400 -0.011 0.000 2.116 60 D HA -0.399 4.234 4.640 -0.012 0.000 0.193 60 D C 2.074 178.373 176.300 -0.003 0.000 0.998 60 D CA 4.097 58.093 54.000 -0.007 0.000 0.836 60 D CB -0.533 40.267 40.800 -0.001 0.000 0.951 60 D HN 0.223 8.590 8.370 -0.006 0.000 0.449 61 E N -1.523 118.681 120.200 0.007 0.000 2.012 61 E HA -0.334 4.025 4.350 0.016 0.000 0.197 61 E C 2.098 178.709 176.600 0.019 0.000 1.007 61 E CA 3.177 59.587 56.400 0.017 0.000 0.816 61 E CB -0.722 28.996 29.700 0.029 0.000 0.762 61 E HN 0.367 8.732 8.360 0.008 0.000 0.451 62 E N -1.032 119.180 120.200 0.020 0.000 2.267 62 E HA -0.241 4.157 4.350 0.080 0.000 0.197 62 E C 1.792 178.363 176.600 -0.048 0.000 0.998 62 E CA 2.214 58.623 56.400 0.014 0.000 0.830 62 E CB -1.303 28.383 29.700 -0.023 0.000 0.751 62 E HN 0.165 8.539 8.360 0.022 0.000 0.491 63 A N -2.216 120.576 122.820 -0.047 0.000 2.016 63 A HA -0.141 4.141 4.320 -0.064 0.000 0.217 63 A C 0.461 178.043 177.584 -0.005 0.000 1.162 63 A CA 2.311 54.324 52.037 -0.040 0.000 0.662 63 A CB -0.402 18.577 19.000 -0.035 0.000 0.812 63 A HN -0.136 7.838 8.150 -0.034 0.156 0.450 64 E N -3.186 117.016 120.200 0.003 0.000 2.216 64 E HA -0.144 4.214 4.350 0.013 0.000 0.192 64 E C 1.540 178.147 176.600 0.013 0.000 0.988 64 E CA 1.335 57.742 56.400 0.011 0.000 0.834 64 E CB 0.314 30.020 29.700 0.010 0.000 0.772 64 E HN -0.336 7.875 8.360 0.001 0.149 0.479 65 K N -4.174 116.237 120.400 0.018 0.000 2.186 65 K HA -0.058 4.270 4.320 0.013 0.000 0.202 65 K C 1.332 177.943 176.600 0.018 0.000 1.052 65 K CA 1.385 57.686 56.287 0.023 0.000 0.965 65 K CB 0.859 33.386 32.500 0.046 0.000 0.746 65 K HN -0.609 7.652 8.250 0.019 0.000 0.457 66 I N 1.079 121.661 120.570 0.020 0.000 2.224 66 I HA 0.078 4.257 4.170 0.014 0.000 0.293 66 I C -1.117 175.033 176.117 0.056 0.000 1.155 66 I CA -1.130 60.184 61.300 0.022 0.000 1.297 66 I CB -2.870 35.124 38.000 -0.011 0.000 1.487 66 I HN -0.422 7.795 8.210 0.012 0.000 0.564 67 T N 3.058 117.603 114.554 -0.015 0.000 3.145 67 T HA 0.185 4.655 4.350 0.201 0.000 0.281 67 T C -1.248 173.205 174.700 -0.412 0.000 1.003 67 T CA -1.521 60.575 62.100 -0.008 0.000 0.901 67 T CB 0.707 69.579 68.868 0.006 0.000 1.112 67 T HN -0.417 7.786 8.240 -0.060 0.000 0.535 68 T N -4.978 109.194 114.554 -0.637 0.000 2.896 68 T HA 0.513 4.033 4.350 -1.383 0.000 0.297 68 T C -0.132 173.989 174.700 -0.966 0.000 1.108 68 T CA -2.817 58.701 62.100 -0.970 0.000 1.004 68 T CB 3.569 72.186 68.868 -0.419 0.000 1.159 68 T HN -0.948 7.029 8.240 -0.340 0.060 0.499 69 V N 3.259 122.677 119.914 -0.828 0.000 2.219 69 V HA -0.609 3.627 4.120 0.192 0.000 0.248 69 V C 1.215 177.273 176.094 -0.061 0.000 1.053 69 V CA 5.176 67.387 62.300 -0.147 0.000 1.009 69 V CB -0.187 31.650 31.823 0.024 0.000 0.636 69 V HN -0.049 7.642 8.190 -0.831 0.000 0.445 70 Q N -0.777 118.968 119.800 -0.091 0.000 2.112 70 Q HA -0.415 3.915 4.340 -0.016 0.000 0.206 70 Q C 2.112 178.093 176.000 -0.033 0.000 0.987 70 Q CA 3.180 58.956 55.803 -0.046 0.000 0.858 70 Q CB -0.669 28.037 28.738 -0.052 0.000 0.905 70 Q HN -0.208 7.985 8.270 -0.130 0.000 0.420 71 A N -1.385 121.395 122.820 -0.067 0.000 1.877 71 A HA -0.327 3.993 4.320 -0.000 0.000 0.216 71 A C 1.617 179.225 177.584 0.041 0.000 1.186 71 A CA 2.867 54.892 52.037 -0.020 0.000 0.620 71 A CB -0.810 18.157 19.000 -0.054 0.000 0.822 71 A HN -0.525 7.461 8.150 -0.134 0.084 0.443 72 A N -0.568 122.281 122.820 0.047 0.000 1.845 72 A HA -0.374 3.985 4.320 0.065 0.000 0.215 72 A C 1.444 179.057 177.584 0.048 0.000 1.195 72 A CA 3.088 55.180 52.037 0.091 0.000 0.616 72 A CB -0.403 18.741 19.000 0.240 0.000 0.832 72 A HN 0.198 8.277 8.150 -0.001 0.071 0.443 73 I N -2.239 118.358 120.570 0.045 0.000 2.315 73 I HA -0.498 3.654 4.170 -0.030 0.000 0.251 73 I C 1.253 177.374 176.117 0.007 0.000 1.125 73 I CA 2.935 64.240 61.300 0.009 0.000 1.392 73 I CB -0.010 38.007 38.000 0.028 0.000 1.065 73 I HN 0.371 8.622 8.210 0.069 0.000 0.424 74 D N -0.291 120.126 120.400 0.029 0.000 2.097 74 D HA -0.311 4.337 4.640 0.015 0.000 0.197 74 D C 1.941 178.275 176.300 0.058 0.000 0.984 74 D CA 3.154 57.172 54.000 0.030 0.000 0.826 74 D CB -0.088 40.724 40.800 0.021 0.000 0.973 74 D HN -0.418 7.863 8.370 0.032 0.108 0.460 75 Y N 0.760 121.031 120.300 -0.048 0.000 2.049 75 Y HA -0.421 4.136 4.550 0.011 0.000 0.277 75 Y C 2.159 178.010 175.900 -0.082 0.000 1.143 75 Y CA 3.544 61.600 58.100 -0.074 0.000 1.115 75 Y CB 0.161 38.520 38.460 -0.168 0.000 0.975 75 Y HN -0.433 7.948 8.280 0.169 0.000 0.487 76 V N -2.395 117.582 119.914 0.106 0.000 2.252 76 V HA -0.547 3.539 4.120 -0.056 0.000 0.249 76 V C 2.345 178.406 176.094 -0.055 0.000 1.056 76 V CA 4.153 66.373 62.300 -0.134 0.000 1.022 76 V CB -0.978 30.468 31.823 -0.629 0.000 0.641 76 V HN -0.276 7.950 8.190 0.059 0.000 0.445 77 N N -1.917 116.756 118.700 -0.044 0.000 2.205 77 N HA -0.308 4.432 4.740 -0.000 0.000 0.186 77 N C 1.251 176.779 175.510 0.029 0.000 1.015 77 N CA 2.954 56.003 53.050 -0.001 0.000 0.862 77 N CB -0.077 38.410 38.487 0.001 0.000 0.986 77 N HN -0.392 7.954 8.380 -0.056 0.000 0.429 78 S N -1.866 113.868 115.700 0.057 0.000 2.446 78 S HA -0.112 4.347 4.470 -0.019 0.000 0.225 78 S C 0.898 175.499 174.600 0.001 0.000 1.016 78 S CA 1.966 60.181 58.200 0.025 0.000 0.943 78 S CB 0.352 63.555 63.200 0.004 0.000 0.786 78 S HN -0.348 7.873 8.310 0.073 0.133 0.508 79 H N 1.523 120.563 119.070 -0.050 0.000 2.483 79 H HA 0.249 4.792 4.556 -0.021 0.000 0.224 79 H C -1.092 174.260 175.328 0.040 0.000 1.690 79 H CA -1.489 54.560 56.048 0.002 0.000 1.217 79 H CB -1.810 28.002 29.762 0.084 0.000 1.619 79 H HN -0.293 8.014 8.280 0.292 0.148 0.528 80 Q N 0.000 119.853 119.800 0.089 0.000 2.315 80 Q HA 0.000 4.422 4.340 0.136 0.000 0.214 80 Q CA 0.000 55.861 55.803 0.096 0.000 1.022 80 Q CB 0.000 28.774 28.738 0.060 0.000 1.108 80 Q HN 0.000 8.233 8.270 0.029 0.054 0.481