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 1j2n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPGGSPGGLQ KRHARVDVKY DRRELQRRLD VEKWIDGRLE ELYRGREADM DATA SEQUENCE PDEVNIDELL ELESEEERSR KIQGLLKSCT NPTENFVQEL LVKLRGLHK 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 P HA 0.244 4.663 4.420 -0.001 0.000 0.275 2 P C 0.023 177.322 177.300 -0.000 0.000 1.227 2 P CA -0.459 62.641 63.100 -0.000 0.000 0.781 2 P CB 0.685 32.385 31.700 -0.000 0.000 0.906 3 G N 1.247 110.046 108.800 -0.001 0.000 3.022 3 G HA2 0.082 4.042 3.960 -0.001 0.000 0.157 3 G HA3 0.082 4.041 3.960 -0.001 0.000 0.157 3 G C 0.114 175.013 174.900 -0.001 0.000 1.468 3 G CA -0.520 44.580 45.100 -0.001 0.000 1.058 3 G HN -0.009 8.281 8.290 -0.001 0.000 0.581 4 G N 0.184 108.983 108.800 -0.001 0.000 4.240 4 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.254 4 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.254 4 G C -0.794 174.106 174.900 -0.001 0.000 1.712 4 G CA -0.080 45.019 45.100 -0.001 0.000 1.374 4 G HN 0.208 8.497 8.290 -0.002 0.000 0.631 5 S N 3.846 119.546 115.700 -0.001 0.000 2.488 5 S HA 0.334 4.803 4.470 -0.001 0.000 0.310 5 S C -2.094 172.506 174.600 -0.000 0.000 1.093 5 S CA -2.083 56.117 58.200 -0.001 0.000 1.129 5 S CB 0.811 64.011 63.200 -0.000 0.000 0.989 5 S HN 0.066 8.376 8.310 -0.000 0.000 0.479 6 P HA 0.166 4.586 4.420 -0.000 0.000 0.276 6 P C -0.670 176.630 177.300 0.001 0.000 1.253 6 P CA -0.374 62.726 63.100 -0.000 0.000 0.766 6 P CB 0.229 31.928 31.700 -0.001 0.000 0.845 7 G N 2.021 110.822 108.800 0.001 0.000 2.703 7 G HA2 0.062 4.023 3.960 0.003 0.000 0.294 7 G HA3 0.062 4.023 3.960 0.002 0.000 0.294 7 G C -0.955 173.948 174.900 0.004 0.000 1.451 7 G CA 0.651 45.752 45.100 0.003 0.000 0.869 7 G HN -0.299 7.992 8.290 0.001 0.000 0.516 8 G N -0.375 108.428 108.800 0.005 0.000 2.308 8 G HA2 -0.242 3.722 3.960 0.006 0.000 0.221 8 G HA3 -0.242 3.721 3.960 0.005 0.000 0.221 8 G C -0.609 174.295 174.900 0.007 0.000 1.032 8 G CA -0.335 44.769 45.100 0.006 0.000 0.623 8 G HN -0.156 8.137 8.290 0.005 0.000 0.506 9 L N 2.963 124.190 121.223 0.006 0.000 2.282 9 L HA 0.123 4.468 4.340 0.007 0.000 0.287 9 L C -0.690 176.186 176.870 0.009 0.000 1.075 9 L CA 0.007 54.851 54.840 0.006 0.000 0.839 9 L CB -1.171 40.890 42.059 0.004 0.000 1.219 9 L HN -0.303 7.843 8.230 0.005 0.087 0.434 10 Q N 1.810 121.618 119.800 0.014 0.000 2.474 10 Q HA -0.304 4.052 4.340 0.028 0.000 0.282 10 Q C -0.430 175.582 176.000 0.019 0.000 1.323 10 Q CA 0.709 56.525 55.803 0.022 0.000 0.820 10 Q CB -1.098 27.653 28.738 0.022 0.000 0.914 10 Q HN 0.325 8.603 8.270 0.013 0.000 0.304 11 K N 1.516 121.927 120.400 0.019 0.000 2.186 11 K HA -0.074 4.253 4.320 0.011 0.000 0.202 11 K C 0.215 176.827 176.600 0.020 0.000 1.052 11 K CA 0.829 57.124 56.287 0.015 0.000 0.965 11 K CB 0.643 33.150 32.500 0.011 0.000 0.746 11 K HN 0.247 8.509 8.250 0.019 0.000 0.457 12 R N -2.991 117.529 120.500 0.033 0.000 2.752 12 R HA 0.140 4.510 4.340 0.049 0.000 0.277 12 R C -1.469 174.888 176.300 0.095 0.000 1.024 12 R CA -0.039 56.090 56.100 0.049 0.000 0.866 12 R CB 0.662 30.976 30.300 0.022 0.000 1.278 12 R HN -0.595 7.695 8.270 0.034 0.000 0.473 13 H N 0.241 119.296 119.070 -0.025 0.000 2.788 13 H HA 0.089 4.631 4.556 -0.024 0.000 0.262 13 H C -0.235 175.073 175.328 -0.033 0.000 0.968 13 H CA 0.831 56.863 56.048 -0.027 0.000 1.218 13 H CB 1.156 30.901 29.762 -0.028 0.000 1.443 13 H HN 0.295 8.662 8.280 0.146 0.000 0.478 14 A N -1.949 120.854 122.820 -0.029 0.000 2.370 14 A HA 0.105 4.337 4.320 -0.146 0.000 0.238 14 A C -0.917 176.615 177.584 -0.086 0.000 1.289 14 A CA 0.153 52.134 52.037 -0.093 0.000 0.885 14 A CB 0.095 19.059 19.000 -0.059 0.000 0.961 14 A HN -0.509 7.663 8.150 0.038 0.000 0.499 15 R N -1.841 118.616 120.500 -0.072 0.000 2.510 15 R HA 0.151 4.465 4.340 -0.044 0.000 0.287 15 R C -2.040 174.236 176.300 -0.040 0.000 1.084 15 R CA -0.273 55.800 56.100 -0.045 0.000 0.934 15 R CB 1.214 31.499 30.300 -0.025 0.000 1.201 15 R HN -0.641 7.494 8.270 -0.072 0.092 0.431 16 V N -2.155 117.740 119.914 -0.031 0.000 2.971 16 V HA 0.436 4.546 4.120 -0.016 0.000 0.309 16 V C -1.583 174.514 176.094 0.006 0.000 1.130 16 V CA -1.464 60.824 62.300 -0.020 0.000 0.964 16 V CB 3.150 34.946 31.823 -0.044 0.000 1.029 16 V HN -0.134 8.040 8.190 -0.025 0.000 0.427 17 D N 2.831 123.239 120.400 0.014 0.000 2.355 17 D HA -0.006 4.654 4.640 0.033 0.000 0.233 17 D C 0.104 176.433 176.300 0.050 0.000 0.997 17 D CA 0.763 54.782 54.000 0.030 0.000 0.920 17 D CB 0.535 41.350 40.800 0.025 0.000 1.063 17 D HN 0.124 8.499 8.370 0.008 0.000 0.465 18 V N 0.261 120.200 119.914 0.041 0.000 2.389 18 V HA -0.081 4.092 4.120 0.088 0.000 0.264 18 V C -0.218 175.900 176.094 0.039 0.000 1.049 18 V CA 0.862 63.197 62.300 0.059 0.000 0.932 18 V CB 0.246 32.094 31.823 0.042 0.000 1.011 18 V HN -0.195 8.011 8.190 0.028 0.000 0.475 19 K N 7.441 127.893 120.400 0.086 0.000 2.329 19 K HA 0.099 4.339 4.320 -0.133 0.000 0.198 19 K C -0.374 176.044 176.600 -0.303 0.000 1.085 19 K CA 0.945 57.185 56.287 -0.079 0.000 0.961 19 K CB 1.545 34.089 32.500 0.073 0.000 0.971 19 K HN 0.194 8.798 8.250 0.184 -0.244 0.502 20 Y N -1.837 118.500 120.300 0.061 0.000 2.753 20 Y HA 0.163 4.748 4.550 0.059 0.000 0.324 20 Y C -0.456 175.474 175.900 0.050 0.000 1.147 20 Y CA -1.462 56.674 58.100 0.061 0.000 1.173 20 Y CB 2.142 40.646 38.460 0.073 0.000 1.361 20 Y HN -0.647 8.117 8.280 0.428 -0.227 0.545 21 D N 1.967 122.503 120.400 0.225 0.000 3.110 21 D HA 0.132 4.836 4.640 0.107 0.000 0.254 21 D C -0.986 175.385 176.300 0.118 0.000 1.283 21 D CA -1.340 52.740 54.000 0.133 0.000 0.944 21 D CB -0.940 39.926 40.800 0.110 0.000 1.066 21 D HN 0.300 8.835 8.370 0.275 0.000 0.496 22 R N -0.481 120.094 120.500 0.125 0.000 2.710 22 R HA -0.214 4.167 4.340 0.069 0.000 0.301 22 R C -0.303 176.030 176.300 0.057 0.000 1.331 22 R CA 0.698 56.847 56.100 0.082 0.000 0.996 22 R CB -1.714 28.635 30.300 0.083 0.000 1.075 22 R HN -0.555 7.742 8.270 0.157 0.067 0.500 23 R N 3.580 124.107 120.500 0.046 0.000 2.747 23 R HA 0.060 4.417 4.340 0.029 0.000 0.272 23 R C -1.036 175.278 176.300 0.023 0.000 1.032 23 R CA -0.359 55.760 56.100 0.033 0.000 0.896 23 R CB 2.447 32.769 30.300 0.036 0.000 1.253 23 R HN -0.180 8.118 8.270 0.048 0.000 0.461 24 E N -2.610 117.600 120.200 0.016 0.000 3.871 24 E HA -0.456 3.898 4.350 0.007 0.000 0.251 24 E C -0.635 175.967 176.600 0.005 0.000 1.260 24 E CA 2.278 58.683 56.400 0.009 0.000 2.039 24 E CB -0.770 28.936 29.700 0.009 0.000 1.794 24 E HN 0.130 8.500 8.360 0.017 0.000 0.307 25 L N 2.668 123.893 121.223 0.003 0.000 2.385 25 L HA -0.002 4.334 4.340 -0.007 0.000 0.281 25 L C 0.896 177.763 176.870 -0.005 0.000 1.106 25 L CA -0.378 54.459 54.840 -0.005 0.000 0.856 25 L CB 0.199 42.253 42.059 -0.008 0.000 1.186 25 L HN -0.035 8.192 8.230 0.007 0.007 0.453 26 Q N 4.560 124.356 119.800 -0.007 0.000 2.297 26 Q HA -0.394 3.947 4.340 0.001 0.000 0.208 26 Q C 1.983 177.973 176.000 -0.017 0.000 0.981 26 Q CA 3.088 58.887 55.803 -0.006 0.000 0.876 26 Q CB -0.044 28.690 28.738 -0.007 0.000 0.921 26 Q HN 0.588 8.854 8.270 -0.008 0.000 0.446 27 R N -1.066 119.417 120.500 -0.028 0.000 2.096 27 R HA -0.374 3.932 4.340 -0.057 0.000 0.240 27 R C 2.490 178.755 176.300 -0.058 0.000 1.139 27 R CA 3.391 59.460 56.100 -0.051 0.000 0.952 27 R CB -0.519 29.746 30.300 -0.058 0.000 0.854 27 R HN 0.244 8.448 8.270 -0.025 0.050 0.436 28 R N -1.633 118.843 120.500 -0.040 0.000 2.096 28 R HA -0.266 4.021 4.340 -0.087 0.000 0.235 28 R C 2.320 178.605 176.300 -0.026 0.000 1.127 28 R CA 2.754 58.829 56.100 -0.042 0.000 0.968 28 R CB -0.731 29.574 30.300 0.008 0.000 0.861 28 R HN -0.609 7.646 8.270 -0.026 0.000 0.440 29 L N -1.906 119.317 121.223 -0.001 0.000 2.131 29 L HA -0.294 4.067 4.340 0.035 0.000 0.210 29 L C 1.016 177.896 176.870 0.017 0.000 1.092 29 L CA 3.017 57.868 54.840 0.018 0.000 0.759 29 L CB -0.232 41.838 42.059 0.019 0.000 0.903 29 L HN -0.403 7.730 8.230 -0.001 0.097 0.435 30 D N -1.018 119.380 120.400 -0.002 0.000 2.183 30 D HA -0.201 4.458 4.640 0.032 0.000 0.203 30 D C 2.296 178.620 176.300 0.041 0.000 0.969 30 D CA 4.023 58.029 54.000 0.010 0.000 0.842 30 D CB 0.027 40.809 40.800 -0.029 0.000 0.957 30 D HN -0.679 7.541 8.370 -0.019 0.139 0.484 31 V N 0.205 120.108 119.914 -0.019 0.000 2.343 31 V HA -0.581 3.573 4.120 0.057 0.000 0.247 31 V C 1.762 177.932 176.094 0.127 0.000 1.051 31 V CA 4.183 66.489 62.300 0.009 0.000 1.036 31 V CB -0.036 31.658 31.823 -0.216 0.000 0.654 31 V HN -0.889 7.139 8.190 -0.059 0.126 0.451 32 E N -0.922 119.302 120.200 0.041 0.000 2.051 32 E HA -0.388 4.026 4.350 0.108 0.000 0.192 32 E C 2.217 178.879 176.600 0.104 0.000 0.991 32 E CA 3.634 60.088 56.400 0.090 0.000 0.799 32 E CB -0.548 29.209 29.700 0.095 0.000 0.748 32 E HN -0.590 7.770 8.360 0.001 0.000 0.449 33 K N 0.501 120.962 120.400 0.102 0.000 2.057 33 K HA -0.264 4.094 4.320 0.063 0.000 0.207 33 K C 2.180 178.853 176.600 0.121 0.000 1.049 33 K CA 3.124 59.465 56.287 0.091 0.000 0.931 33 K CB -0.054 32.495 32.500 0.082 0.000 0.714 33 K HN -0.688 7.616 8.250 0.089 0.000 0.440 34 W N 0.070 121.355 121.300 -0.025 0.000 2.338 34 W HA -0.352 4.297 4.660 -0.017 0.000 0.304 34 W C 1.795 178.324 176.519 0.017 0.000 1.212 34 W CA 3.895 61.227 57.345 -0.021 0.000 1.264 34 W CB -0.081 29.343 29.460 -0.061 0.000 1.142 34 W HN 0.034 8.398 8.180 0.307 0.000 0.512 35 I N -0.878 119.603 120.570 -0.148 0.000 2.226 35 I HA -0.737 3.023 4.170 -0.684 0.000 0.245 35 I C 2.162 178.154 176.117 -0.208 0.000 1.100 35 I CA 4.652 65.765 61.300 -0.310 0.000 1.374 35 I CB -0.455 37.556 38.000 0.018 0.000 1.057 35 I HN 0.249 8.475 8.210 0.161 0.081 0.413 36 D N -0.525 119.826 120.400 -0.082 0.000 2.144 36 D HA -0.315 4.301 4.640 -0.041 0.000 0.199 36 D C 2.750 178.995 176.300 -0.091 0.000 0.984 36 D CA 3.671 57.638 54.000 -0.054 0.000 0.834 36 D CB -0.361 40.436 40.800 -0.006 0.000 0.955 36 D HN -0.222 8.134 8.370 -0.024 0.000 0.465 37 G N -0.263 108.470 108.800 -0.112 0.000 2.404 37 G HA2 -0.241 3.678 3.960 -0.069 0.000 0.213 37 G HA3 -0.241 3.678 3.960 -0.069 0.000 0.213 37 G C 1.173 175.959 174.900 -0.189 0.000 1.189 37 G CA 1.406 46.443 45.100 -0.106 0.000 0.796 37 G HN 0.032 8.168 8.290 -0.101 0.094 0.532 38 R N 2.263 122.548 120.500 -0.357 0.000 2.062 38 R HA -0.182 3.996 4.340 -0.271 0.000 0.231 38 R C 2.036 178.111 176.300 -0.376 0.000 1.136 38 R CA 1.746 57.600 56.100 -0.411 0.000 0.948 38 R CB -0.483 29.329 30.300 -0.813 0.000 0.845 38 R HN 0.385 8.248 8.270 -0.476 0.122 0.430 39 L N -1.217 119.781 121.223 -0.376 0.000 2.079 39 L HA -0.282 3.747 4.340 -0.519 0.000 0.210 39 L C 1.887 178.608 176.870 -0.250 0.000 1.081 39 L CA 3.515 58.154 54.840 -0.336 0.000 0.752 39 L CB -0.318 41.645 42.059 -0.159 0.000 0.896 39 L HN 0.467 8.338 8.230 -0.401 0.118 0.433 40 E N -3.656 116.458 120.200 -0.145 0.000 2.268 40 E HA -0.294 4.058 4.350 0.003 0.000 0.195 40 E C 1.912 178.453 176.600 -0.099 0.000 0.995 40 E CA 2.622 58.982 56.400 -0.066 0.000 0.836 40 E CB -0.424 29.247 29.700 -0.049 0.000 0.763 40 E HN -0.570 7.691 8.360 -0.153 0.008 0.491 41 E N -2.422 117.678 120.200 -0.168 0.000 2.364 41 E HA -0.023 4.271 4.350 -0.093 0.000 0.196 41 E C 1.697 178.159 176.600 -0.231 0.000 0.990 41 E CA 0.304 56.616 56.400 -0.148 0.000 0.886 41 E CB 0.602 30.229 29.700 -0.122 0.000 0.866 41 E HN -0.358 7.715 8.360 -0.206 0.164 0.493 42 L N -1.621 119.338 121.223 -0.440 0.000 2.275 42 L HA -0.325 3.782 4.340 -0.389 0.000 0.215 42 L C 0.055 176.537 176.870 -0.646 0.000 1.119 42 L CA 2.296 56.746 54.840 -0.650 0.000 0.790 42 L CB 0.248 41.661 42.059 -1.077 0.000 0.919 42 L HN 0.174 7.921 8.230 -0.466 0.204 0.443 43 Y N -5.428 114.837 120.300 -0.058 0.000 2.808 43 Y HA 0.113 4.637 4.550 -0.043 0.000 0.244 43 Y C -0.187 175.692 175.900 -0.035 0.000 1.033 43 Y CA -1.150 56.922 58.100 -0.047 0.000 1.415 43 Y CB 1.104 39.532 38.460 -0.053 0.000 1.420 43 Y HN -0.994 7.008 8.280 -0.407 0.034 0.484 44 R N 0.578 121.157 120.500 0.131 0.000 2.992 44 R HA -0.294 4.075 4.340 0.049 0.000 0.263 44 R C 0.027 176.360 176.300 0.055 0.000 0.902 44 R CA 0.405 56.540 56.100 0.058 0.000 0.667 44 R CB -1.789 28.521 30.300 0.017 0.000 1.504 44 R HN 0.040 8.412 8.270 0.170 0.000 0.489 45 G N -0.831 108.002 108.800 0.055 0.000 2.226 45 G HA2 -0.317 3.655 3.960 0.020 0.000 0.176 45 G HA3 -0.317 3.658 3.960 0.026 0.000 0.176 45 G C -0.986 173.931 174.900 0.029 0.000 1.042 45 G CA 0.037 45.155 45.100 0.031 0.000 0.732 45 G HN 0.341 8.670 8.290 0.065 0.000 0.494 46 R N -0.593 119.926 120.500 0.031 0.000 2.983 46 R HA 0.033 4.361 4.340 -0.021 0.000 0.290 46 R C -0.739 175.497 176.300 -0.107 0.000 1.327 46 R CA -0.579 55.516 56.100 -0.008 0.000 1.062 46 R CB 1.228 31.554 30.300 0.044 0.000 1.307 46 R HN -0.530 7.768 8.270 0.046 0.000 0.389 47 E N 4.040 124.164 120.200 -0.127 0.000 2.042 47 E HA -0.135 4.053 4.350 -0.271 0.000 0.189 47 E C 0.882 177.330 176.600 -0.254 0.000 0.974 47 E CA 0.925 57.203 56.400 -0.205 0.000 0.806 47 E CB 0.376 30.005 29.700 -0.119 0.000 0.769 47 E HN 0.383 8.694 8.360 -0.082 0.000 0.451 48 A N -0.571 122.153 122.820 -0.160 0.000 2.790 48 A HA -0.209 4.057 4.320 -0.092 0.000 0.277 48 A C -0.642 176.862 177.584 -0.134 0.000 1.435 48 A CA 1.010 52.965 52.037 -0.136 0.000 0.877 48 A CB -1.856 17.047 19.000 -0.162 0.000 1.007 48 A HN 0.018 8.099 8.150 -0.116 0.000 0.613 49 D N -4.633 115.692 120.400 -0.125 0.000 3.059 49 D HA -0.335 4.259 4.640 -0.077 0.000 0.213 49 D C -0.358 175.871 176.300 -0.119 0.000 1.144 49 D CA 1.229 55.174 54.000 -0.093 0.000 0.975 49 D CB -0.142 40.626 40.800 -0.054 0.000 1.125 49 D HN 0.255 8.505 8.370 -0.125 0.045 0.412 50 M N -4.296 115.180 119.600 -0.208 0.000 7.319 50 M HA -0.397 3.865 4.480 -0.364 0.000 0.158 50 M C -2.814 173.402 176.300 -0.139 0.000 0.480 50 M CA 1.723 56.882 55.300 -0.235 0.000 1.311 50 M CB -0.762 31.723 32.600 -0.192 0.000 0.421 50 M HN -0.043 7.910 8.290 -0.262 0.180 0.190 51 P HA 0.100 4.487 4.420 -0.053 0.000 0.274 51 P C -0.301 176.955 177.300 -0.073 0.000 1.231 51 P CA -0.551 62.504 63.100 -0.075 0.000 0.790 51 P CB 0.956 32.612 31.700 -0.072 0.000 0.951 52 D N -1.088 119.308 120.400 -0.007 0.000 2.265 52 D HA -0.262 4.483 4.640 0.176 0.000 0.208 52 D C -0.433 175.813 176.300 -0.091 0.000 0.977 52 D CA 2.631 56.678 54.000 0.077 0.000 0.871 52 D CB 0.428 41.324 40.800 0.159 0.000 0.925 52 D HN 0.489 8.863 8.370 0.007 0.000 0.485 53 E N -5.619 114.528 120.200 -0.087 0.000 2.408 53 E HA 0.054 4.292 4.350 -0.186 0.000 0.266 53 E C -2.222 174.331 176.600 -0.079 0.000 1.025 53 E CA -0.833 55.504 56.400 -0.105 0.000 0.881 53 E CB 3.428 33.110 29.700 -0.030 0.000 1.660 53 E HN -0.646 7.641 8.360 -0.055 0.041 0.458 54 V N -2.383 117.499 119.914 -0.054 0.000 3.273 54 V HA 0.020 4.134 4.120 -0.009 0.000 0.208 54 V C -1.080 175.059 176.094 0.075 0.000 1.464 54 V CA 1.327 63.630 62.300 0.005 0.000 1.270 54 V CB 1.618 33.446 31.823 0.009 0.000 1.161 54 V HN 0.156 8.307 8.190 -0.066 0.000 0.512 55 N N 2.375 121.044 118.700 -0.051 0.000 2.400 55 N HA -0.125 4.573 4.740 -0.070 0.000 0.267 55 N C 1.211 176.722 175.510 0.002 0.000 1.208 55 N CA 0.351 53.332 53.050 -0.115 0.000 0.951 55 N CB -0.400 37.891 38.487 -0.326 0.000 1.227 55 N HN -0.035 8.281 8.380 -0.106 0.000 0.488 56 I N 5.987 126.620 120.570 0.104 0.000 2.423 56 I HA -0.426 3.788 4.170 0.072 0.000 0.254 56 I C 0.816 176.958 176.117 0.041 0.000 1.151 56 I CA 1.884 63.236 61.300 0.088 0.000 1.421 56 I CB -1.227 36.857 38.000 0.139 0.000 1.079 56 I HN 0.113 8.442 8.210 0.199 0.000 0.431 57 D N -1.595 118.821 120.400 0.027 0.000 2.263 57 D HA -0.239 4.397 4.640 -0.007 0.000 0.208 57 D C 1.126 177.405 176.300 -0.036 0.000 0.971 57 D CA 3.207 57.200 54.000 -0.011 0.000 0.867 57 D CB -0.553 40.238 40.800 -0.016 0.000 0.929 57 D HN 0.278 8.636 8.370 0.043 0.038 0.492 58 E N -2.794 117.384 120.200 -0.037 0.000 2.158 58 E HA -0.118 4.207 4.350 -0.043 0.000 0.191 58 E C 1.162 177.752 176.600 -0.017 0.000 0.982 58 E CA 1.915 58.294 56.400 -0.036 0.000 0.823 58 E CB 0.185 29.859 29.700 -0.044 0.000 0.766 58 E HN -0.264 7.913 8.360 -0.038 0.160 0.468 59 L N -3.163 118.057 121.223 -0.004 0.000 2.388 59 L HA -0.003 4.339 4.340 0.003 0.000 0.209 59 L C 1.576 178.449 176.870 0.005 0.000 1.061 59 L CA 1.203 56.046 54.840 0.005 0.000 0.834 59 L CB 0.946 43.014 42.059 0.015 0.000 1.029 59 L HN -0.771 7.360 8.230 -0.001 0.099 0.473 60 L N -2.576 118.652 121.223 0.009 0.000 2.062 60 L HA -0.097 4.250 4.340 0.012 0.000 0.202 60 L C 0.111 176.977 176.870 -0.006 0.000 1.079 60 L CA 1.409 56.255 54.840 0.010 0.000 0.755 60 L CB 1.400 43.474 42.059 0.024 0.000 0.913 60 L HN 0.214 8.338 8.230 0.014 0.115 0.445 61 E N -3.666 116.522 120.200 -0.019 0.000 2.539 61 E HA -0.458 3.846 4.350 -0.077 0.000 0.253 61 E C -1.244 175.333 176.600 -0.037 0.000 1.145 61 E CA 0.916 57.286 56.400 -0.050 0.000 0.738 61 E CB -0.633 29.035 29.700 -0.054 0.000 1.308 61 E HN -0.368 7.986 8.360 -0.011 0.000 0.409 62 L N -2.929 118.286 121.223 -0.014 0.000 2.558 62 L HA 0.085 4.422 4.340 -0.005 0.000 0.260 62 L C -0.214 176.661 176.870 0.008 0.000 1.130 62 L CA -0.128 54.711 54.840 -0.002 0.000 1.049 62 L CB 1.704 43.767 42.059 0.006 0.000 1.758 62 L HN -0.352 7.848 8.230 -0.006 0.026 0.555 63 E N -2.240 117.969 120.200 0.016 0.000 2.364 63 E HA 0.154 4.521 4.350 0.029 0.000 0.203 63 E C 0.173 176.786 176.600 0.021 0.000 0.888 63 E CA -0.447 55.967 56.400 0.023 0.000 0.989 63 E CB 0.757 30.472 29.700 0.025 0.000 0.985 63 E HN -0.075 8.293 8.360 0.014 0.000 0.499 64 S N 0.617 116.328 115.700 0.018 0.000 2.573 64 S HA -0.142 4.337 4.470 0.015 0.000 0.277 64 S C 0.320 174.932 174.600 0.019 0.000 1.346 64 S CA 1.162 59.372 58.200 0.017 0.000 1.034 64 S CB 0.762 63.971 63.200 0.016 0.000 0.879 64 S HN -0.320 8.000 8.310 0.016 0.000 0.528 65 E N 5.041 125.251 120.200 0.018 0.000 2.290 65 E HA 0.114 4.478 4.350 0.023 0.000 0.197 65 E C 1.428 178.042 176.600 0.023 0.000 0.948 65 E CA 1.700 58.112 56.400 0.020 0.000 0.895 65 E CB 0.401 30.108 29.700 0.012 0.000 0.865 65 E HN 0.596 8.965 8.360 0.015 0.000 0.486 66 E N -0.573 119.639 120.200 0.020 0.000 2.160 66 E HA -0.315 4.049 4.350 0.023 0.000 0.195 66 E C 1.975 178.591 176.600 0.027 0.000 0.991 66 E CA 3.022 59.436 56.400 0.022 0.000 0.810 66 E CB -0.364 29.346 29.700 0.017 0.000 0.742 66 E HN 0.067 8.437 8.360 0.017 0.000 0.466 67 E N -2.015 118.201 120.200 0.027 0.000 2.158 67 E HA -0.316 4.051 4.350 0.028 0.000 0.191 67 E C 1.688 178.312 176.600 0.040 0.000 0.982 67 E CA 2.643 59.061 56.400 0.029 0.000 0.823 67 E CB -0.106 29.608 29.700 0.024 0.000 0.766 67 E HN -0.188 8.161 8.360 0.024 0.025 0.468 68 R N -0.920 119.606 120.500 0.043 0.000 2.105 68 R HA -0.280 4.098 4.340 0.063 0.000 0.239 68 R C 2.424 178.770 176.300 0.077 0.000 1.135 68 R CA 2.805 58.941 56.100 0.060 0.000 0.967 68 R CB -0.366 29.968 30.300 0.056 0.000 0.861 68 R HN -0.080 8.115 8.270 0.036 0.097 0.442 69 S N -2.326 113.414 115.700 0.066 0.000 2.402 69 S HA -0.316 4.215 4.470 0.101 0.000 0.229 69 S C 1.765 176.409 174.600 0.073 0.000 1.021 69 S CA 3.291 61.537 58.200 0.077 0.000 0.974 69 S CB -0.348 62.887 63.200 0.057 0.000 0.800 69 S HN -0.390 7.939 8.310 0.052 0.012 0.484 70 R N 1.849 122.383 120.500 0.057 0.000 2.090 70 R HA -0.155 4.213 4.340 0.047 0.000 0.228 70 R C 2.105 178.436 176.300 0.052 0.000 1.110 70 R CA 2.654 58.783 56.100 0.048 0.000 0.973 70 R CB -0.533 29.789 30.300 0.037 0.000 0.869 70 R HN -0.822 7.364 8.270 0.050 0.114 0.440 71 K N -0.711 119.723 120.400 0.058 0.000 2.211 71 K HA -0.208 4.139 4.320 0.045 0.000 0.203 71 K C 2.732 179.376 176.600 0.073 0.000 1.050 71 K CA 2.477 58.799 56.287 0.058 0.000 0.945 71 K CB -0.451 32.085 32.500 0.060 0.000 0.732 71 K HN -0.302 7.983 8.250 0.059 0.000 0.451 72 I N -0.404 120.228 120.570 0.103 0.000 2.353 72 I HA -0.462 3.785 4.170 0.128 0.000 0.248 72 I C 1.597 177.763 176.117 0.081 0.000 1.119 72 I CA 4.087 65.466 61.300 0.132 0.000 1.417 72 I CB -0.217 37.918 38.000 0.226 0.000 1.078 72 I HN -0.412 7.746 8.210 0.105 0.115 0.421 73 Q N 0.204 120.049 119.800 0.074 0.000 2.046 73 Q HA -0.264 4.107 4.340 0.052 0.000 0.200 73 Q C 3.178 179.198 176.000 0.034 0.000 0.975 73 Q CA 3.021 58.855 55.803 0.052 0.000 0.836 73 Q CB 0.087 28.856 28.738 0.051 0.000 0.896 73 Q HN -0.422 7.896 8.270 0.080 0.000 0.428 74 G N -2.010 106.810 108.800 0.033 0.000 2.432 74 G HA2 -0.240 3.732 3.960 0.020 0.000 0.219 74 G HA3 -0.240 3.734 3.960 0.024 0.000 0.219 74 G C 0.594 175.504 174.900 0.017 0.000 1.135 74 G CA 1.574 46.688 45.100 0.024 0.000 0.767 74 G HN -0.266 8.048 8.290 0.040 0.000 0.550 75 L N 1.198 122.432 121.223 0.019 0.000 2.005 75 L HA -0.162 4.181 4.340 0.006 0.000 0.207 75 L C 1.419 178.281 176.870 -0.014 0.000 1.072 75 L CA 2.337 57.180 54.840 0.004 0.000 0.744 75 L CB 0.145 42.209 42.059 0.009 0.000 0.895 75 L HN -0.634 7.508 8.230 0.030 0.106 0.433 76 L N -4.596 116.616 121.223 -0.018 0.000 2.627 76 L HA -0.101 4.224 4.340 -0.025 0.000 0.232 76 L C 1.246 178.118 176.870 0.004 0.000 1.150 76 L CA 0.299 55.127 54.840 -0.020 0.000 0.917 76 L CB -0.357 41.673 42.059 -0.048 0.000 1.104 76 L HN -0.202 8.023 8.230 -0.009 0.000 0.445 77 K N -0.930 119.474 120.400 0.006 0.000 2.211 77 K HA -0.311 4.019 4.320 0.016 0.000 0.204 77 K C 0.950 177.553 176.600 0.005 0.000 1.047 77 K CA 2.713 59.006 56.287 0.010 0.000 0.935 77 K CB -0.303 32.203 32.500 0.011 0.000 0.728 77 K HN -0.304 7.740 8.250 0.005 0.209 0.452 78 S N -3.414 112.283 115.700 -0.005 0.000 2.414 78 S HA -0.090 4.372 4.470 -0.012 0.000 0.227 78 S C 0.444 175.031 174.600 -0.021 0.000 1.022 78 S CA 1.516 59.706 58.200 -0.016 0.000 0.958 78 S CB 0.333 63.516 63.200 -0.027 0.000 0.797 78 S HN -0.252 8.027 8.310 -0.007 0.026 0.493 79 C N -1.688 117.607 119.300 -0.009 0.000 2.876 79 C HA -0.120 4.307 4.460 -0.055 0.000 0.276 79 C C 1.318 176.343 174.990 0.057 0.000 1.582 79 C CA 1.030 60.062 59.018 0.024 0.000 2.061 79 C CB 0.792 28.616 27.740 0.141 0.000 2.044 79 C HN -0.644 7.449 8.230 -0.004 0.135 0.647 80 T N -0.395 114.231 114.554 0.120 0.000 3.246 80 T HA -0.000 4.379 4.350 0.049 0.000 0.231 80 T C 0.557 175.295 174.700 0.063 0.000 0.986 80 T CA 0.806 62.954 62.100 0.080 0.000 1.340 80 T CB 0.152 69.080 68.868 0.100 0.000 1.063 80 T HN 0.202 8.581 8.240 0.231 0.000 0.427 81 N N 2.191 120.928 118.700 0.060 0.000 2.453 81 N HA 0.068 4.820 4.740 0.021 0.000 0.253 81 N C -1.173 174.349 175.510 0.021 0.000 1.252 81 N CA -0.499 52.563 53.050 0.020 0.000 0.917 81 N CB -0.567 37.907 38.487 -0.021 0.000 1.117 81 N HN -0.071 8.362 8.380 0.087 0.000 0.442 82 P HA 0.103 4.543 4.420 0.033 0.000 0.275 82 P C -0.614 176.713 177.300 0.044 0.000 1.266 82 P CA -0.626 62.495 63.100 0.035 0.000 0.793 82 P CB 1.076 32.800 31.700 0.041 0.000 1.074 83 T N -7.086 107.512 114.554 0.072 0.000 3.223 83 T HA 0.197 4.626 4.350 0.132 0.000 0.259 83 T C 1.056 175.885 174.700 0.214 0.000 1.015 83 T CA -0.800 61.388 62.100 0.147 0.000 0.908 83 T CB -0.118 68.833 68.868 0.139 0.000 1.054 83 T HN 0.054 8.335 8.240 0.069 0.000 0.567 84 E N 1.764 122.048 120.200 0.139 0.000 2.085 84 E HA -0.427 3.992 4.350 0.115 0.000 0.194 84 E C 1.349 178.035 176.600 0.142 0.000 0.994 84 E CA 3.233 59.705 56.400 0.120 0.000 0.801 84 E CB -0.451 29.296 29.700 0.078 0.000 0.743 84 E HN 0.387 8.729 8.360 0.103 0.079 0.453 85 N N -2.058 116.740 118.700 0.163 0.000 2.270 85 N HA -0.229 4.625 4.740 0.132 -0.034 0.181 85 N C 1.054 176.754 175.510 0.317 0.000 1.016 85 N CA 2.480 55.643 53.050 0.187 0.000 0.870 85 N CB -0.594 37.992 38.487 0.164 0.000 0.979 85 N HN 0.127 8.588 8.380 0.147 0.007 0.431 86 F N 2.299 122.381 119.950 0.220 0.000 2.163 86 F HA -0.109 4.891 4.527 0.788 0.000 0.297 86 F C 1.173 177.163 175.800 0.316 0.000 1.094 86 F CA 2.897 61.138 58.000 0.402 0.000 1.290 86 F CB 0.497 39.609 39.000 0.188 0.000 1.017 86 F HN -0.506 7.936 8.300 0.421 0.110 0.483 87 V N -1.396 118.693 119.914 0.293 0.000 2.490 87 V HA -0.468 3.704 4.120 0.087 0.000 0.250 87 V C 2.401 178.484 176.094 -0.018 0.000 1.061 87 V CA 4.301 66.672 62.300 0.118 0.000 1.064 87 V CB -0.846 31.077 31.823 0.167 0.000 0.670 87 V HN 0.858 9.163 8.190 0.391 0.120 0.461 88 Q N -0.207 119.594 119.800 0.002 0.000 2.036 88 Q HA -0.200 4.103 4.340 -0.061 0.000 0.195 88 Q C 2.476 178.372 176.000 -0.174 0.000 0.971 88 Q CA 3.184 58.952 55.803 -0.059 0.000 0.826 88 Q CB -0.254 28.479 28.738 -0.009 0.000 0.896 88 Q HN -0.418 7.880 8.270 0.076 0.019 0.449 89 E N 0.100 120.182 120.200 -0.196 0.000 2.204 89 E HA -0.282 3.833 4.350 -0.392 0.000 0.195 89 E C 2.782 178.848 176.600 -0.890 0.000 0.990 89 E CA 3.020 59.129 56.400 -0.486 0.000 0.821 89 E CB -0.524 28.962 29.700 -0.356 0.000 0.750 89 E HN -0.110 8.225 8.360 -0.041 0.000 0.477 90 L N -0.765 119.959 121.223 -0.832 0.000 2.162 90 L HA -0.092 3.605 4.340 -1.072 0.000 0.205 90 L C 1.166 177.774 176.870 -0.436 0.000 1.086 90 L CA 2.730 57.084 54.840 -0.810 0.000 0.778 90 L CB 0.169 41.786 42.059 -0.736 0.000 0.928 90 L HN -0.211 7.664 8.230 -0.549 0.026 0.446 91 L N -1.969 119.077 121.223 -0.295 0.000 2.240 91 L HA -0.219 4.033 4.340 -0.147 0.000 0.211 91 L C 1.194 177.958 176.870 -0.177 0.000 1.106 91 L CA 2.866 57.600 54.840 -0.176 0.000 0.793 91 L CB 0.278 42.273 42.059 -0.107 0.000 0.927 91 L HN -0.665 7.394 8.230 -0.285 0.000 0.446 92 V N -1.239 118.543 119.914 -0.221 0.000 2.878 92 V HA -0.263 3.774 4.120 -0.139 0.000 0.250 92 V C 0.832 176.793 176.094 -0.221 0.000 1.075 92 V CA 2.546 64.733 62.300 -0.188 0.000 1.096 92 V CB 0.036 31.750 31.823 -0.182 0.000 0.724 92 V HN 0.208 8.211 8.190 -0.269 0.025 0.467 93 K N -2.111 118.098 120.400 -0.320 0.000 2.186 93 K HA -0.076 4.088 4.320 -0.260 0.000 0.202 93 K C 0.917 177.376 176.600 -0.235 0.000 1.052 93 K CA 1.837 57.934 56.287 -0.316 0.000 0.965 93 K CB 0.468 32.668 32.500 -0.501 0.000 0.746 93 K HN -0.535 7.473 8.250 -0.403 0.000 0.457 94 L N -2.730 118.356 121.223 -0.228 0.000 2.546 94 L HA 0.149 4.411 4.340 -0.130 0.000 0.182 94 L C -0.021 176.787 176.870 -0.103 0.000 1.167 94 L CA -0.136 54.614 54.840 -0.149 0.000 0.845 94 L CB 1.405 43.373 42.059 -0.152 0.000 1.134 94 L HN -0.413 7.655 8.230 -0.271 0.000 0.500 95 R N -2.369 118.072 120.500 -0.098 0.000 3.333 95 R HA -0.353 3.954 4.340 -0.056 0.000 0.256 95 R C -1.172 175.108 176.300 -0.034 0.000 1.010 95 R CA 0.949 57.011 56.100 -0.063 0.000 0.680 95 R CB -1.146 29.112 30.300 -0.070 0.000 1.102 95 R HN -0.132 8.065 8.270 -0.121 0.000 0.440 96 G N -1.954 106.837 108.800 -0.016 0.000 3.141 96 G HA2 -0.058 3.910 3.960 0.013 0.000 0.140 96 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.140 96 G C -1.975 172.950 174.900 0.042 0.000 1.162 96 G CA -0.074 45.031 45.100 0.009 0.000 1.485 96 G HN -0.027 8.252 8.290 -0.018 0.000 0.713 97 L N 0.477 121.729 121.223 0.049 0.000 3.181 97 L HA -0.320 4.075 4.340 0.091 0.000 0.603 97 L C -1.023 175.954 176.870 0.178 0.000 1.006 97 L CA 0.188 55.089 54.840 0.101 0.000 1.280 97 L CB -0.306 41.819 42.059 0.109 0.000 1.439 97 L HN -0.008 8.237 8.230 0.025 0.000 0.722 98 H N 0.849 119.935 119.070 0.026 0.000 2.939 98 H HA -0.328 4.240 4.556 0.018 0.000 0.313 98 H C -1.315 174.023 175.328 0.017 0.000 0.949 98 H CA 0.396 56.457 56.048 0.022 0.000 1.000 98 H CB 0.206 29.986 29.762 0.029 0.000 1.600 98 H HN 0.170 8.512 8.280 0.104 0.000 0.344 99 K N 0.000 120.466 120.400 0.109 0.000 2.780 99 K HA 0.000 4.383 4.320 0.105 0.000 0.191 99 K CA 0.000 56.347 56.287 0.100 0.000 0.838 99 K CB 0.000 32.519 32.500 0.032 0.000 1.064 99 K HN 0.000 8.251 8.250 0.001 0.000 0.543