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 2k3r_1_A DATA FIRST_RESID 15 DATA SEQUENCE KERIDILFSL AERVFPYSPE LAKRYVELAL LVQQKAKVKI PRKWKRRYCK DATA SEQUENCE KCHAFLVPGI NARVRLRQKR MPHIVVKCLE CGHIMRYPYI K 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 15 K HA 0.000 4.321 4.320 0.001 0.000 0.191 15 K C 0.000 176.609 176.600 0.015 0.000 0.988 15 K CA 0.000 56.292 56.287 0.008 0.000 0.838 15 K CB 0.000 32.504 32.500 0.006 0.000 1.064 16 E N 1.257 121.467 120.200 0.017 0.000 2.150 16 E HA -0.300 4.063 4.350 0.021 0.000 0.193 16 E C 1.894 178.520 176.600 0.043 0.000 0.985 16 E CA 2.488 58.902 56.400 0.025 0.000 0.814 16 E CB -0.101 29.611 29.700 0.020 0.000 0.752 16 E HN 0.228 8.596 8.360 0.013 0.000 0.466 17 R N -0.224 120.301 120.500 0.042 0.000 2.081 17 R HA -0.252 4.121 4.340 0.055 0.000 0.235 17 R C 2.250 178.602 176.300 0.087 0.000 1.131 17 R CA 3.165 59.298 56.100 0.055 0.000 0.960 17 R CB -0.409 29.915 30.300 0.040 0.000 0.856 17 R HN 0.135 8.405 8.270 0.031 0.019 0.436 18 I N -2.159 118.466 120.570 0.091 0.000 2.226 18 I HA -0.430 3.838 4.170 0.164 0.000 0.245 18 I C 1.512 177.763 176.117 0.222 0.000 1.100 18 I CA 3.971 65.364 61.300 0.154 0.000 1.374 18 I CB -0.623 37.453 38.000 0.127 0.000 1.057 18 I HN -0.420 7.829 8.210 0.064 0.000 0.413 19 D N 0.219 120.698 120.400 0.132 0.000 2.144 19 D HA -0.222 4.473 4.640 0.091 0.000 0.199 19 D C 2.327 178.742 176.300 0.191 0.000 0.984 19 D CA 3.214 57.285 54.000 0.119 0.000 0.834 19 D CB -0.557 40.266 40.800 0.038 0.000 0.955 19 D HN -0.729 7.605 8.370 0.086 0.088 0.465 20 I N -0.709 119.947 120.570 0.144 0.000 2.226 20 I HA -0.403 3.834 4.170 0.112 0.000 0.245 20 I C 2.130 178.344 176.117 0.162 0.000 1.100 20 I CA 2.700 64.076 61.300 0.127 0.000 1.374 20 I CB -0.872 37.179 38.000 0.085 0.000 1.057 20 I HN -0.083 8.194 8.210 0.112 0.000 0.413 21 L N -0.869 120.477 121.223 0.205 0.000 2.046 21 L HA -0.438 4.009 4.340 0.179 0.000 0.208 21 L C 2.372 179.454 176.870 0.354 0.000 1.077 21 L CA 3.197 58.185 54.840 0.245 0.000 0.747 21 L CB -0.478 41.729 42.059 0.247 0.000 0.896 21 L HN -0.479 7.865 8.230 0.190 0.000 0.432 22 F N 0.166 120.280 119.950 0.273 0.000 2.095 22 F HA -0.529 4.270 4.527 0.454 0.000 0.298 22 F C 1.825 177.699 175.800 0.124 0.000 1.104 22 F CA 3.816 61.963 58.000 0.245 0.000 1.232 22 F CB 0.057 39.088 39.000 0.053 0.000 0.987 22 F HN 0.455 8.966 8.300 0.536 0.109 0.475 23 S N 0.241 116.077 115.700 0.226 0.000 2.368 23 S HA -0.403 4.059 4.470 -0.013 0.000 0.225 23 S C 2.019 176.585 174.600 -0.057 0.000 1.030 23 S CA 3.288 61.518 58.200 0.049 0.000 0.999 23 S CB -0.028 63.231 63.200 0.098 0.000 0.844 23 S HN -0.305 8.199 8.310 0.324 0.000 0.459 24 L N 0.401 121.608 121.223 -0.027 0.000 2.046 24 L HA -0.344 3.901 4.340 -0.158 0.000 0.208 24 L C 1.786 178.536 176.870 -0.199 0.000 1.077 24 L CA 2.924 57.683 54.840 -0.135 0.000 0.747 24 L CB -0.334 41.644 42.059 -0.135 0.000 0.896 24 L HN -0.106 8.152 8.230 0.047 0.000 0.432 25 A N -1.716 121.065 122.820 -0.064 0.000 1.933 25 A HA -0.370 3.962 4.320 0.018 0.000 0.218 25 A C 1.974 179.487 177.584 -0.118 0.000 1.175 25 A CA 3.059 55.108 52.037 0.020 0.000 0.628 25 A CB -1.011 18.174 19.000 0.309 0.000 0.814 25 A HN 0.375 8.436 8.150 0.041 0.113 0.444 26 E N -1.258 118.767 120.200 -0.291 0.000 2.072 26 E HA -0.317 3.635 4.350 -0.664 0.000 0.191 26 E C 1.754 178.254 176.600 -0.167 0.000 0.985 26 E CA 2.660 58.813 56.400 -0.411 0.000 0.801 26 E CB -0.175 29.245 29.700 -0.467 0.000 0.750 26 E HN -0.271 7.827 8.360 -0.306 0.077 0.452 27 R N -1.908 118.510 120.500 -0.136 0.000 2.075 27 R HA -0.186 4.114 4.340 -0.068 0.000 0.232 27 R C 2.276 178.554 176.300 -0.037 0.000 1.126 27 R CA 2.653 58.698 56.100 -0.091 0.000 0.963 27 R CB 0.382 30.607 30.300 -0.124 0.000 0.858 27 R HN -0.615 7.558 8.270 -0.161 0.000 0.435 28 V N -0.614 119.262 119.914 -0.063 0.000 2.490 28 V HA -0.418 3.725 4.120 0.039 0.000 0.250 28 V C 0.559 176.792 176.094 0.232 0.000 1.061 28 V CA 2.917 65.249 62.300 0.052 0.000 1.064 28 V CB 0.027 31.823 31.823 -0.046 0.000 0.670 28 V HN -0.506 7.596 8.190 -0.147 0.000 0.461 29 F N 1.742 121.675 119.950 -0.027 0.000 2.043 29 F HA -0.165 4.386 4.527 0.040 0.000 0.297 29 F C -1.387 174.398 175.800 -0.025 0.000 1.121 29 F CA 4.399 62.375 58.000 -0.039 0.000 1.199 29 F CB -2.801 36.066 39.000 -0.222 0.000 0.968 29 F HN -0.379 7.909 8.300 0.182 0.122 0.478 30 P HA -0.313 3.881 4.420 -0.378 0.000 0.218 30 P C 0.448 177.706 177.300 -0.069 0.000 1.149 30 P CA 2.011 64.995 63.100 -0.193 0.000 0.817 30 P CB -0.596 31.042 31.700 -0.102 0.000 0.785 31 Y N 0.565 120.821 120.300 -0.073 0.000 2.145 31 Y HA -0.313 4.208 4.550 -0.048 0.000 0.286 31 Y C -0.629 175.253 175.900 -0.030 0.000 1.145 31 Y CA 2.082 60.158 58.100 -0.041 0.000 1.148 31 Y CB 0.802 39.253 38.460 -0.015 0.000 0.981 31 Y HN -0.748 7.513 8.280 0.187 0.131 0.507 32 S N -4.479 111.259 115.700 0.063 0.000 2.616 32 S HA 0.409 4.806 4.470 -0.121 0.000 0.276 32 S C -2.279 172.376 174.600 0.092 0.000 1.159 32 S CA -1.998 56.201 58.200 -0.003 0.000 1.000 32 S CB 1.145 64.383 63.200 0.063 0.000 1.117 32 S HN -0.116 8.222 8.310 0.219 0.104 0.464 33 P HA -0.135 4.362 4.420 0.129 0.000 0.216 33 P C 1.271 178.669 177.300 0.164 0.000 1.150 33 P CA 2.167 65.316 63.100 0.082 0.000 0.843 33 P CB 0.607 32.307 31.700 0.001 0.000 0.787 34 E N -2.273 117.994 120.200 0.112 0.000 2.072 34 E HA -0.276 4.248 4.350 0.108 -0.109 0.191 34 E C 2.620 179.304 176.600 0.140 0.000 0.985 34 E CA 3.291 59.756 56.400 0.109 0.000 0.801 34 E CB -0.293 29.446 29.700 0.066 0.000 0.750 34 E HN 0.364 8.753 8.360 0.068 0.012 0.452 35 L N -1.621 119.715 121.223 0.189 0.000 2.046 35 L HA -0.287 4.138 4.340 0.142 0.000 0.208 35 L C 1.972 179.070 176.870 0.380 0.000 1.077 35 L CA 2.492 57.486 54.840 0.257 0.000 0.747 35 L CB -0.328 41.959 42.059 0.381 0.000 0.896 35 L HN -0.741 7.600 8.230 0.185 0.000 0.432 36 A N -1.458 121.607 122.820 0.407 0.000 1.933 36 A HA -0.404 4.251 4.320 0.558 0.000 0.218 36 A C 1.439 179.243 177.584 0.366 0.000 1.175 36 A CA 3.379 55.693 52.037 0.462 0.000 0.628 36 A CB -0.973 18.340 19.000 0.521 0.000 0.814 36 A HN -0.013 8.270 8.150 0.343 0.073 0.444 37 K N -1.499 119.067 120.400 0.278 0.000 2.032 37 K HA -0.276 4.187 4.320 0.239 0.000 0.209 37 K C 2.265 178.939 176.600 0.124 0.000 1.048 37 K CA 3.079 59.490 56.287 0.206 0.000 0.927 37 K CB -0.382 32.219 32.500 0.169 0.000 0.712 37 K HN 0.170 8.471 8.250 0.268 0.110 0.441 38 R N -2.081 118.452 120.500 0.054 0.000 2.081 38 R HA -0.307 3.997 4.340 -0.061 0.000 0.235 38 R C 2.944 179.180 176.300 -0.107 0.000 1.131 38 R CA 3.392 59.442 56.100 -0.083 0.000 0.960 38 R CB -0.213 29.957 30.300 -0.216 0.000 0.856 38 R HN -0.725 7.591 8.270 0.076 0.000 0.436 39 Y N -0.784 119.558 120.300 0.071 0.000 2.181 39 Y HA -0.343 4.236 4.550 0.048 0.000 0.288 39 Y C 2.810 178.737 175.900 0.046 0.000 1.146 39 Y CA 3.557 61.698 58.100 0.069 0.000 1.164 39 Y CB -0.297 38.224 38.460 0.102 0.000 0.982 39 Y HN -0.324 7.963 8.280 0.142 0.078 0.515 40 V N -0.826 119.208 119.914 0.200 0.000 2.343 40 V HA -0.535 3.545 4.120 -0.066 0.000 0.247 40 V C 1.749 177.737 176.094 -0.177 0.000 1.051 40 V CA 4.277 66.557 62.300 -0.034 0.000 1.036 40 V CB -0.868 30.957 31.823 0.002 0.000 0.654 40 V HN 0.600 8.833 8.190 0.251 0.107 0.451 41 E N 0.527 120.688 120.200 -0.066 0.000 2.118 41 E HA -0.324 3.940 4.350 -0.142 0.000 0.195 41 E C 2.074 178.584 176.600 -0.150 0.000 0.992 41 E CA 2.857 59.185 56.400 -0.120 0.000 0.804 41 E CB -0.547 29.098 29.700 -0.093 0.000 0.741 41 E HN -0.441 7.923 8.360 0.006 0.000 0.458 42 L N -1.122 120.046 121.223 -0.092 0.000 2.046 42 L HA -0.276 4.017 4.340 -0.078 0.000 0.208 42 L C 1.285 178.103 176.870 -0.088 0.000 1.077 42 L CA 3.580 58.380 54.840 -0.066 0.000 0.747 42 L CB -0.820 41.242 42.059 0.004 0.000 0.896 42 L HN -0.543 7.661 8.230 -0.060 -0.010 0.432 43 A N -1.931 120.819 122.820 -0.117 0.000 1.898 43 A HA -0.249 4.048 4.320 -0.039 0.000 0.216 43 A C 2.298 179.648 177.584 -0.390 0.000 1.181 43 A CA 2.967 54.896 52.037 -0.180 0.000 0.620 43 A CB -0.919 18.010 19.000 -0.119 0.000 0.819 43 A HN -0.866 7.097 8.150 -0.107 0.123 0.442 44 L N -1.160 119.746 121.223 -0.528 0.000 2.046 44 L HA -0.264 3.759 4.340 -0.528 0.000 0.208 44 L C 2.224 178.940 176.870 -0.257 0.000 1.077 44 L CA 3.429 57.997 54.840 -0.452 0.000 0.747 44 L CB -0.596 41.213 42.059 -0.416 0.000 0.896 44 L HN 0.334 8.249 8.230 -0.526 0.000 0.432 45 L N -0.518 120.581 121.223 -0.206 0.000 2.046 45 L HA -0.384 3.872 4.340 -0.140 0.000 0.208 45 L C 1.426 178.231 176.870 -0.108 0.000 1.077 45 L CA 3.100 57.854 54.840 -0.144 0.000 0.747 45 L CB -0.582 41.401 42.059 -0.125 0.000 0.896 45 L HN 0.112 8.210 8.230 -0.219 0.000 0.432 46 V N -1.057 118.796 119.914 -0.103 0.000 2.343 46 V HA -0.661 3.430 4.120 -0.048 0.000 0.247 46 V C 1.490 177.544 176.094 -0.068 0.000 1.051 46 V CA 4.882 67.143 62.300 -0.065 0.000 1.036 46 V CB -0.423 31.377 31.823 -0.037 0.000 0.654 46 V HN 0.070 8.189 8.190 -0.119 0.000 0.451 47 Q N -0.530 119.206 119.800 -0.106 0.000 2.050 47 Q HA -0.434 3.874 4.340 -0.053 0.000 0.202 47 Q C 1.998 177.956 176.000 -0.068 0.000 0.980 47 Q CA 3.701 59.451 55.803 -0.088 0.000 0.840 47 Q CB -0.159 28.492 28.738 -0.145 0.000 0.898 47 Q HN -0.211 7.880 8.270 -0.156 0.086 0.424 48 Q N -2.114 117.637 119.800 -0.081 0.000 2.079 48 Q HA -0.262 4.050 4.340 -0.046 0.000 0.200 48 Q C 2.621 178.596 176.000 -0.042 0.000 0.974 48 Q CA 2.587 58.356 55.803 -0.057 0.000 0.840 48 Q CB -0.241 28.461 28.738 -0.060 0.000 0.898 48 Q HN -0.469 7.736 8.270 -0.109 0.000 0.430 49 K N -0.843 119.530 120.400 -0.046 0.000 2.057 49 K HA -0.205 4.097 4.320 -0.030 0.000 0.207 49 K C 1.904 178.490 176.600 -0.024 0.000 1.049 49 K CA 1.709 57.976 56.287 -0.033 0.000 0.931 49 K CB -0.276 32.203 32.500 -0.034 0.000 0.714 49 K HN -0.314 7.901 8.250 -0.058 0.000 0.440 50 A N -2.823 119.983 122.820 -0.024 0.000 2.168 50 A HA -0.072 4.240 4.320 -0.012 0.000 0.215 50 A C -0.711 176.864 177.584 -0.015 0.000 1.152 50 A CA 0.050 52.078 52.037 -0.016 0.000 0.716 50 A CB 0.037 19.029 19.000 -0.012 0.000 0.794 50 A HN -0.206 7.818 8.150 -0.031 0.108 0.465 51 K N -3.352 117.036 120.400 -0.020 0.000 3.148 51 K HA -0.312 4.036 4.320 -0.019 -0.038 0.267 51 K C -1.286 175.307 176.600 -0.012 0.000 0.996 51 K CA 0.665 56.943 56.287 -0.016 0.000 0.737 51 K CB -1.836 30.657 32.500 -0.012 0.000 1.308 51 K HN -0.690 7.422 8.250 -0.026 0.123 0.470 52 V N -5.896 114.010 119.914 -0.013 0.000 2.495 52 V HA 0.308 4.424 4.120 -0.007 0.000 0.298 52 V C -1.291 174.799 176.094 -0.008 0.000 1.031 52 V CA -1.841 60.453 62.300 -0.009 0.000 0.871 52 V CB 0.949 32.768 31.823 -0.006 0.000 0.988 52 V HN -0.632 7.547 8.190 -0.018 0.000 0.432 53 K N 6.449 126.846 120.400 -0.005 0.000 2.234 53 K HA 0.180 4.501 4.320 0.000 0.000 0.282 53 K C -1.077 175.520 176.600 -0.005 0.000 1.039 53 K CA -0.496 55.790 56.287 -0.001 0.000 0.928 53 K CB 0.540 33.040 32.500 0.001 0.000 1.039 53 K HN 0.182 8.429 8.250 -0.005 0.000 0.470 54 I N 3.532 124.101 120.570 -0.002 0.000 2.797 54 I HA 0.408 4.561 4.170 -0.027 0.000 0.307 54 I C -1.420 174.683 176.117 -0.023 0.000 1.033 54 I CA -3.529 57.759 61.300 -0.020 0.000 1.071 54 I CB -0.113 37.871 38.000 -0.026 0.000 1.255 54 I HN 0.106 8.321 8.210 0.008 0.000 0.445 55 P HA -0.100 4.308 4.420 -0.019 0.000 0.207 55 P C -0.203 177.080 177.300 -0.028 0.000 0.993 55 P CA 1.258 64.337 63.100 -0.036 0.000 0.885 55 P CB 0.415 32.083 31.700 -0.052 0.000 0.600 56 R N -4.753 115.716 120.500 -0.052 0.000 2.397 56 R HA 0.092 4.431 4.340 -0.001 0.000 0.241 56 R C 1.599 177.840 176.300 -0.098 0.000 0.914 56 R CA 0.781 56.857 56.100 -0.041 0.000 1.071 56 R CB 0.598 30.880 30.300 -0.030 0.000 1.116 56 R HN 0.108 8.337 8.270 -0.069 0.000 0.524 57 K N 0.460 120.745 120.400 -0.191 0.000 2.026 57 K HA -0.266 3.824 4.320 -0.384 0.000 0.208 57 K C 1.272 177.557 176.600 -0.524 0.000 1.048 57 K CA 3.219 59.255 56.287 -0.418 0.000 0.929 57 K CB -0.096 32.022 32.500 -0.638 0.000 0.713 57 K HN 0.115 8.211 8.250 -0.164 0.056 0.439 58 W N -4.086 117.106 121.300 -0.180 0.000 2.735 58 W HA -0.011 4.549 4.660 -0.166 0.000 0.264 58 W C 2.124 178.589 176.519 -0.090 0.000 1.233 58 W CA 1.390 58.641 57.345 -0.157 0.000 1.408 58 W CB 0.502 29.860 29.460 -0.171 0.000 1.038 58 W HN -0.359 7.800 8.180 -0.035 0.000 0.603 59 K N -0.825 119.695 120.400 0.200 0.000 2.057 59 K HA -0.268 4.199 4.320 0.245 0.000 0.207 59 K C 1.363 178.200 176.600 0.394 0.000 1.049 59 K CA 2.826 59.270 56.287 0.262 0.000 0.931 59 K CB -0.411 32.179 32.500 0.150 0.000 0.714 59 K HN 0.167 8.491 8.250 0.123 0.000 0.440 60 R N -5.372 115.244 120.500 0.194 0.000 2.334 60 R HA 0.097 4.514 4.340 0.128 0.000 0.216 60 R C 0.485 176.827 176.300 0.071 0.000 0.905 60 R CA -0.540 55.629 56.100 0.115 0.000 1.064 60 R CB 0.207 30.534 30.300 0.046 0.000 1.046 60 R HN -0.706 7.629 8.270 0.108 0.000 0.508 61 R N -1.362 119.182 120.500 0.074 0.000 2.865 61 R HA 0.283 4.588 4.340 -0.058 0.000 0.370 61 R C -1.785 174.564 176.300 0.082 0.000 1.168 61 R CA -0.909 55.113 56.100 -0.129 0.000 1.058 61 R CB 0.319 30.216 30.300 -0.672 0.000 1.419 61 R HN -0.753 7.441 8.270 0.183 0.185 0.580 62 Y N -6.073 114.265 120.300 0.063 0.000 2.625 62 Y HA 0.672 5.618 4.550 0.197 -0.278 0.338 62 Y C -1.908 174.046 175.900 0.089 0.000 1.123 62 Y CA -2.523 55.665 58.100 0.146 0.000 1.046 62 Y CB 1.899 40.481 38.460 0.204 0.000 1.299 62 Y HN -0.920 7.483 8.280 0.299 0.057 0.464 63 C N 1.442 120.757 119.300 0.026 0.000 2.534 63 C HA 0.105 4.454 4.460 -0.185 0.000 0.385 63 C C 1.144 175.892 174.990 -0.404 0.000 1.264 63 C CA -0.363 58.561 59.018 -0.156 0.000 2.342 63 C CB 2.185 29.945 27.740 0.032 0.000 2.564 63 C HN 0.260 8.722 8.230 0.260 -0.075 0.603 64 K N 4.738 124.929 120.400 -0.348 0.000 2.097 64 K HA -0.240 3.827 4.320 -0.422 0.000 0.206 64 K C 0.477 176.928 176.600 -0.249 0.000 1.049 64 K CA 2.971 59.076 56.287 -0.303 0.000 0.933 64 K CB 0.151 32.553 32.500 -0.162 0.000 0.717 64 K HN 0.719 8.822 8.250 -0.244 0.000 0.442 65 K N -5.499 114.803 120.400 -0.163 0.000 2.464 65 K HA 0.028 4.284 4.320 -0.107 0.000 0.206 65 K C 1.791 178.440 176.600 0.082 0.000 1.186 65 K CA 1.323 57.572 56.287 -0.063 0.000 0.990 65 K CB 0.574 33.102 32.500 0.047 0.000 1.003 65 K HN -0.223 7.966 8.250 -0.102 0.000 0.562 66 C N -0.453 118.888 119.300 0.068 0.000 2.457 66 C HA -0.085 4.504 4.460 0.216 0.000 0.278 66 C C -0.170 175.001 174.990 0.302 0.000 1.309 66 C CA 1.289 60.420 59.018 0.188 0.000 1.735 66 C CB -1.333 26.506 27.740 0.164 0.000 1.992 66 C HN 0.025 8.257 8.230 0.004 0.000 0.493 67 H N -5.069 114.123 119.070 0.203 0.000 2.882 67 H HA -0.396 4.386 4.556 0.377 0.000 0.314 67 H C -2.070 173.342 175.328 0.139 0.000 1.270 67 H CA 0.564 56.727 56.048 0.191 0.000 1.165 67 H CB -2.855 26.934 29.762 0.045 0.000 1.436 67 H HN -0.443 7.766 8.280 -0.078 0.025 0.431 68 A N -4.574 118.430 122.820 0.306 0.000 2.454 68 A HA 0.325 4.827 4.320 0.303 0.000 0.302 68 A C -2.438 175.405 177.584 0.432 0.000 1.079 68 A CA -2.200 50.039 52.037 0.337 0.000 0.731 68 A CB 2.739 21.940 19.000 0.335 0.000 1.299 68 A HN -0.643 7.763 8.150 0.308 -0.071 0.413 69 F N 1.527 121.560 119.950 0.139 0.000 2.538 69 F HA 0.169 5.083 4.527 0.262 -0.230 0.371 69 F C -0.190 175.580 175.800 -0.050 0.000 1.087 69 F CA 0.940 58.854 58.000 -0.144 0.000 1.250 69 F CB 0.684 39.030 39.000 -1.090 0.000 1.110 69 F HN 0.258 8.786 8.300 0.379 0.000 0.570 70 L N 7.938 129.425 121.223 0.439 0.000 2.259 70 L HA 0.125 4.745 4.340 0.467 0.000 0.288 70 L C -1.335 175.822 176.870 0.479 0.000 1.051 70 L CA -0.744 54.341 54.840 0.408 0.000 0.824 70 L CB -0.681 41.499 42.059 0.202 0.000 1.206 70 L HN 0.239 8.475 8.230 0.250 0.143 0.429 71 V N 5.388 125.645 119.914 0.573 0.000 2.760 71 V HA 0.312 4.589 4.120 0.263 0.000 0.309 71 V C -2.521 173.705 176.094 0.221 0.000 1.077 71 V CA -3.831 58.691 62.300 0.370 0.000 0.910 71 V CB 2.886 34.960 31.823 0.419 0.000 1.008 71 V HN -0.403 8.439 8.190 0.803 -0.171 0.424 72 P HA -0.267 4.319 4.420 0.044 -0.140 0.268 72 P C 0.125 177.428 177.300 0.004 0.000 1.205 72 P CA 0.506 63.632 63.100 0.043 0.000 0.771 72 P CB 0.023 31.734 31.700 0.018 0.000 0.858 73 G N 2.407 111.189 108.800 -0.030 0.000 2.234 73 G HA2 -0.427 3.499 3.960 -0.057 0.000 0.235 73 G HA3 -0.427 3.499 3.960 -0.057 0.000 0.235 73 G C -0.589 174.232 174.900 -0.131 0.000 0.997 73 G CA 0.358 45.419 45.100 -0.065 0.000 0.623 73 G HN 0.687 8.858 8.290 -0.020 0.106 0.514 74 I N -0.043 120.406 120.570 -0.201 0.000 3.578 74 I HA -0.032 3.927 4.170 -0.352 0.000 0.238 74 I C -0.692 175.143 176.117 -0.470 0.000 1.080 74 I CA 1.051 62.089 61.300 -0.437 0.000 1.538 74 I CB 0.960 38.492 38.000 -0.779 0.000 1.477 74 I HN -0.744 7.325 8.210 -0.134 0.061 0.464 75 N N -1.965 116.438 118.700 -0.496 0.000 2.236 75 N HA -0.031 4.592 4.740 -0.196 0.000 0.196 75 N C -1.458 174.042 175.510 -0.017 0.000 1.114 75 N CA -0.192 52.742 53.050 -0.193 0.000 0.859 75 N CB 1.691 40.211 38.487 0.055 0.000 0.982 75 N HN -0.513 7.551 8.380 -0.525 0.000 0.493 76 A N -1.824 120.987 122.820 -0.016 0.000 2.604 76 A HA 0.743 5.279 4.320 0.026 -0.201 0.295 76 A C -2.621 174.968 177.584 0.009 0.000 1.067 76 A CA -0.399 51.660 52.037 0.035 0.000 0.683 76 A CB 3.024 22.088 19.000 0.107 0.000 1.281 76 A HN -0.624 7.392 8.150 -0.078 0.087 0.407 77 R N 0.099 120.605 120.500 0.011 0.000 2.744 77 R HA 0.471 4.884 4.340 -0.003 -0.075 0.279 77 R C -2.592 173.717 176.300 0.014 0.000 0.977 77 R CA -1.651 54.450 56.100 0.001 0.000 0.906 77 R CB 4.688 34.980 30.300 -0.013 0.000 1.197 77 R HN 0.680 8.858 8.270 0.016 0.102 0.463 78 V N 3.769 123.689 119.914 0.010 0.000 2.540 78 V HA 0.891 5.288 4.120 0.027 -0.261 0.302 78 V C -1.647 174.455 176.094 0.013 0.000 1.035 78 V CA -2.791 59.519 62.300 0.016 0.000 0.873 78 V CB 3.106 34.934 31.823 0.008 0.000 0.992 78 V HN 0.309 8.500 8.190 0.002 0.000 0.428 79 R N 8.839 129.353 120.500 0.023 0.000 2.393 79 R HA 0.360 4.709 4.340 0.014 0.000 0.310 79 R C -2.033 174.287 176.300 0.035 0.000 0.968 79 R CA -1.558 54.556 56.100 0.024 0.000 0.867 79 R CB 2.320 32.635 30.300 0.026 0.000 1.124 79 R HN 0.623 8.913 8.270 0.033 0.000 0.450 80 L N 5.621 126.859 121.223 0.026 0.000 2.287 80 L HA 0.357 4.725 4.340 0.047 0.000 0.287 80 L C 0.026 176.922 176.870 0.044 0.000 1.022 80 L CA -0.402 54.457 54.840 0.033 0.000 0.814 80 L CB 0.602 42.666 42.059 0.008 0.000 1.217 80 L HN 0.464 8.704 8.230 0.017 0.000 0.420 81 R N 3.579 124.122 120.500 0.072 0.000 2.514 81 R HA 0.375 4.749 4.340 0.056 0.000 0.301 81 R C -1.187 175.158 176.300 0.076 0.000 0.962 81 R CA -1.345 54.801 56.100 0.077 0.000 0.882 81 R CB 2.209 32.569 30.300 0.100 0.000 1.143 81 R HN 0.364 8.691 8.270 0.094 0.000 0.452 82 Q N 2.710 122.546 119.800 0.059 0.000 2.394 82 Q HA 0.189 4.560 4.340 0.051 0.000 0.259 82 Q C -0.751 175.282 176.000 0.054 0.000 1.021 82 Q CA -0.346 55.487 55.803 0.050 0.000 0.805 82 Q CB 0.951 29.710 28.738 0.034 0.000 1.226 82 Q HN 0.241 8.542 8.270 0.051 0.000 0.476 83 K N 3.203 123.642 120.400 0.065 0.000 2.433 83 K HA 0.333 4.683 4.320 0.049 0.000 0.252 83 K C -1.144 175.483 176.600 0.046 0.000 1.015 83 K CA -1.301 55.024 56.287 0.063 0.000 0.860 83 K CB 2.162 34.720 32.500 0.097 0.000 1.359 83 K HN 0.103 8.395 8.250 0.070 0.000 0.452 84 R N 0.049 120.571 120.500 0.037 0.000 4.792 84 R HA -0.007 4.340 4.340 0.013 0.000 0.205 84 R C -0.905 175.409 176.300 0.024 0.000 1.875 84 R CA 0.249 56.362 56.100 0.022 0.000 1.588 84 R CB -0.001 30.310 30.300 0.018 0.000 1.401 84 R HN 0.057 8.352 8.270 0.042 0.000 0.834 85 M N 0.659 120.273 119.600 0.023 0.000 2.206 85 M HA 0.310 4.741 4.480 -0.082 0.000 0.272 85 M C -2.854 173.296 176.300 -0.250 0.000 1.012 85 M CA -3.653 51.607 55.300 -0.066 0.000 0.986 85 M CB 3.072 35.740 32.600 0.113 0.000 1.740 85 M HN -0.499 7.680 8.290 0.048 0.140 0.472 86 P HA 0.100 4.482 4.420 -0.063 0.000 0.268 86 P C -1.379 175.583 177.300 -0.564 0.000 1.205 86 P CA -0.281 62.707 63.100 -0.188 0.000 0.771 86 P CB 0.572 32.318 31.700 0.077 0.000 0.858 87 H N -0.151 118.993 119.070 0.124 0.000 2.996 87 H HA 0.472 5.124 4.556 0.160 0.000 0.368 87 H C -1.465 173.924 175.328 0.102 0.000 1.185 87 H CA -0.490 55.630 56.048 0.120 0.000 1.160 87 H CB 4.600 34.410 29.762 0.081 0.000 1.820 87 H HN -0.364 7.955 8.280 0.064 0.000 0.547 88 I N -3.326 117.393 120.570 0.247 0.000 2.608 88 I HA 1.029 5.449 4.170 0.122 -0.177 0.295 88 I C -2.268 173.942 176.117 0.155 0.000 1.049 88 I CA -2.358 59.035 61.300 0.155 0.000 1.063 88 I CB 3.511 41.566 38.000 0.092 0.000 1.248 88 I HN 0.449 8.846 8.210 0.313 0.000 0.424 89 V N -0.337 119.638 119.914 0.102 0.000 2.495 89 V HA 0.905 5.254 4.120 0.105 -0.166 0.298 89 V C -1.036 175.099 176.094 0.067 0.000 1.031 89 V CA -2.361 59.991 62.300 0.086 0.000 0.871 89 V CB 2.067 33.927 31.823 0.062 0.000 0.988 89 V HN 0.485 8.724 8.190 0.083 0.000 0.432 90 V N 7.915 127.873 119.914 0.073 0.000 2.495 90 V HA 0.803 5.184 4.120 0.047 -0.233 0.298 90 V C -0.759 175.370 176.094 0.058 0.000 1.031 90 V CA -1.677 60.659 62.300 0.061 0.000 0.871 90 V CB 3.122 34.986 31.823 0.068 0.000 0.988 90 V HN 1.340 9.459 8.190 0.086 0.122 0.432 91 K N 5.731 126.157 120.400 0.043 0.000 2.358 91 K HA 0.788 5.357 4.320 0.045 -0.222 0.260 91 K C -1.500 175.122 176.600 0.036 0.000 0.956 91 K CA -3.285 53.022 56.287 0.034 0.000 0.834 91 K CB 0.395 32.901 32.500 0.010 0.000 1.102 91 K HN 1.084 9.244 8.250 0.036 0.112 0.431 92 C N 6.429 125.759 119.300 0.049 0.000 2.322 92 C HA 0.573 5.207 4.460 0.065 -0.135 0.324 92 C C 0.739 175.753 174.990 0.041 0.000 1.284 92 C CA -2.204 56.853 59.018 0.066 0.000 1.606 92 C CB 0.897 28.701 27.740 0.106 0.000 2.251 92 C HN 0.210 8.471 8.230 0.052 0.000 0.502 93 L N 7.036 128.278 121.223 0.032 0.000 2.046 93 L HA -0.386 3.940 4.340 -0.023 0.000 0.208 93 L C 0.958 177.839 176.870 0.018 0.000 1.077 93 L CA 3.365 58.207 54.840 0.003 0.000 0.747 93 L CB -0.095 41.960 42.059 -0.007 0.000 0.896 93 L HN 1.201 9.339 8.230 0.041 0.117 0.432 94 E N -4.049 116.190 120.200 0.065 0.000 2.110 94 E HA -0.179 4.210 4.350 0.066 0.000 0.193 94 E C 1.696 178.343 176.600 0.078 0.000 0.988 94 E CA 1.859 58.309 56.400 0.082 0.000 0.804 94 E CB -0.473 29.305 29.700 0.130 0.000 0.745 94 E HN -0.144 8.254 8.360 0.088 0.015 0.458 95 C N -4.791 114.562 119.300 0.088 0.000 2.467 95 C HA -0.048 4.510 4.460 0.164 0.000 0.279 95 C C 0.743 175.709 174.990 -0.040 0.000 1.347 95 C CA -0.414 58.682 59.018 0.129 0.000 1.748 95 C CB 0.247 28.116 27.740 0.215 0.000 1.977 95 C HN -0.481 7.789 8.230 0.087 0.012 0.501 96 G N 0.334 109.057 108.800 -0.127 0.000 2.148 96 G HA2 -0.413 3.447 3.960 -0.165 0.000 0.254 96 G HA3 -0.413 3.348 3.960 -0.331 0.000 0.254 96 G C -1.015 173.563 174.900 -0.537 0.000 0.981 96 G CA 0.623 45.548 45.100 -0.292 0.000 0.670 96 G HN 0.223 8.289 8.290 -0.038 0.201 0.528 97 H N -0.465 118.620 119.070 0.025 0.000 2.569 97 H HA 0.248 4.815 4.556 0.017 0.000 0.357 97 H C -1.732 173.610 175.328 0.023 0.000 1.153 97 H CA -1.096 54.964 56.048 0.021 0.000 1.193 97 H CB 2.884 32.657 29.762 0.019 0.000 1.602 97 H HN -0.737 7.474 8.280 -0.074 0.024 0.523 98 I N 3.140 123.787 120.570 0.128 0.000 2.365 98 I HA 0.158 4.531 4.170 0.069 -0.163 0.291 98 I C -0.851 175.319 176.117 0.089 0.000 1.004 98 I CA -1.535 59.816 61.300 0.085 0.000 1.311 98 I CB 1.339 39.374 38.000 0.059 0.000 1.401 98 I HN 0.358 8.666 8.210 0.164 0.000 0.491 99 M N 9.783 129.431 119.600 0.081 0.000 2.364 99 M HA 0.350 4.870 4.480 0.066 0.000 0.334 99 M C -1.492 174.863 176.300 0.091 0.000 1.107 99 M CA -0.935 54.413 55.300 0.080 0.000 0.988 99 M CB 3.391 36.043 32.600 0.086 0.000 1.673 99 M HN 0.996 9.200 8.290 0.078 0.133 0.441 100 R N 1.099 121.648 120.500 0.082 0.000 2.407 100 R HA 0.337 4.889 4.340 0.120 -0.140 0.303 100 R C -0.949 175.442 176.300 0.152 0.000 0.981 100 R CA -0.813 55.347 56.100 0.100 0.000 0.905 100 R CB 1.418 31.741 30.300 0.038 0.000 1.099 100 R HN 0.237 8.543 8.270 0.059 0.000 0.459 101 Y N 6.505 126.857 120.300 0.087 0.000 2.426 101 Y HA 0.374 4.979 4.550 0.092 0.000 0.325 101 Y C -3.277 172.731 175.900 0.180 0.000 0.989 101 Y CA -2.845 55.319 58.100 0.106 0.000 1.284 101 Y CB 3.231 41.738 38.460 0.079 0.000 1.104 101 Y HN 0.579 9.029 8.280 0.283 0.000 0.481 102 P HA -0.011 4.726 4.420 0.529 0.000 0.268 102 P C -1.887 175.559 177.300 0.243 0.000 1.205 102 P CA -0.048 63.206 63.100 0.255 0.000 0.771 102 P CB 0.477 32.268 31.700 0.151 0.000 0.858 103 Y N 4.432 124.736 120.300 0.008 0.000 2.562 103 Y HA 0.142 4.741 4.550 0.081 0.000 0.345 103 Y C -2.181 173.674 175.900 -0.074 0.000 1.045 103 Y CA -1.142 56.975 58.100 0.029 0.000 1.028 103 Y CB 4.146 42.662 38.460 0.093 0.000 1.297 103 Y HN -0.039 8.253 8.280 0.020 0.000 0.463 104 I N 4.528 124.671 120.570 -0.711 0.000 2.498 104 I HA 0.203 4.222 4.170 -0.253 0.000 0.290 104 I C -1.726 174.052 176.117 -0.566 0.000 1.032 104 I CA -1.458 59.567 61.300 -0.459 0.000 1.073 104 I CB 1.746 39.570 38.000 -0.294 0.000 1.251 104 I HN 0.188 7.576 8.210 -1.370 0.000 0.426 105 K N 0.000 120.279 120.400 -0.202 0.000 2.780 105 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 105 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 105 K CB 0.000 32.442 32.500 -0.096 0.000 1.064 105 K HN 0.000 8.181 8.250 -0.116 0.000 0.543