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 1p0r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEVVCNDRL GKKVRVKCNT DDTIGDLKKL IAAQTGTRWN KIVLKKWYTI DATA SEQUENCE FKDHVSLGDY EIHDGMNLEL YYQ 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 4.483 4.480 0.005 0.000 0.000 1 M C 0.000 176.308 176.300 0.013 0.000 0.000 1 M CA 0.000 55.305 55.300 0.008 0.000 0.000 1 M CB 0.000 32.605 32.600 0.009 0.000 0.000 2 I N 2.881 123.459 120.570 0.012 0.000 2.534 2 I HA 0.323 4.508 4.170 0.025 0.000 0.286 2 I C -2.467 173.661 176.117 0.019 0.000 1.094 2 I CA -0.305 61.005 61.300 0.017 0.000 1.055 2 I CB 3.657 41.662 38.000 0.008 0.000 1.225 2 I HN 0.389 8.605 8.210 0.010 0.000 0.435 3 E N 8.293 128.507 120.200 0.023 0.000 2.266 3 E HA 0.081 4.442 4.350 0.019 0.000 0.277 3 E C -1.661 174.952 176.600 0.022 0.000 1.018 3 E CA -0.582 55.831 56.400 0.021 0.000 0.840 3 E CB 1.423 31.135 29.700 0.020 0.000 1.082 3 E HN 0.353 8.731 8.360 0.029 0.000 0.395 4 V N -0.635 119.290 119.914 0.019 0.000 2.524 4 V HA 0.654 4.951 4.120 0.014 -0.168 0.297 4 V C -1.311 174.785 176.094 0.004 0.000 1.035 4 V CA -1.854 60.456 62.300 0.018 0.000 0.867 4 V CB 2.109 33.955 31.823 0.038 0.000 1.004 4 V HN -0.100 8.101 8.190 0.019 0.000 0.426 5 V N 6.496 126.403 119.914 -0.012 0.000 2.455 5 V HA 0.031 4.142 4.120 -0.016 0.000 0.273 5 V C -1.157 174.906 176.094 -0.053 0.000 1.045 5 V CA -0.341 61.943 62.300 -0.027 0.000 0.976 5 V CB 0.299 32.102 31.823 -0.034 0.000 0.993 5 V HN 0.303 8.486 8.190 -0.012 0.000 0.475 6 C N 8.364 127.635 119.300 -0.048 0.000 2.145 6 C HA 0.080 4.473 4.460 -0.113 0.000 0.374 6 C C -1.321 173.608 174.990 -0.102 0.000 1.035 6 C CA -1.208 57.761 59.018 -0.081 0.000 1.431 6 C CB -1.374 26.338 27.740 -0.047 0.000 1.789 6 C HN 0.223 8.437 8.230 -0.028 0.000 0.483 7 N N 5.259 123.873 118.700 -0.143 0.000 2.416 7 N HA -0.166 4.519 4.740 -0.092 0.000 0.265 7 N C -1.993 173.405 175.510 -0.187 0.000 1.195 7 N CA 0.435 53.401 53.050 -0.140 0.000 0.943 7 N CB 1.037 39.433 38.487 -0.152 0.000 1.115 7 N HN -0.523 7.760 8.380 -0.162 0.000 0.481 8 D N 7.326 127.655 120.400 -0.117 0.000 2.435 8 D HA 0.138 4.741 4.640 -0.313 -0.151 0.230 8 D C 0.201 176.456 176.300 -0.075 0.000 1.215 8 D CA 0.614 54.539 54.000 -0.126 0.000 0.947 8 D CB -0.530 40.320 40.800 0.083 0.000 1.048 8 D HN -0.122 8.211 8.370 -0.061 0.000 0.512 9 R N 6.791 127.216 120.500 -0.126 0.000 2.139 9 R HA -0.323 4.013 4.340 -0.008 0.000 0.243 9 R C 1.407 177.741 176.300 0.056 0.000 1.145 9 R CA 2.711 58.809 56.100 -0.003 0.000 0.976 9 R CB -0.156 30.214 30.300 0.117 0.000 0.866 9 R HN 0.061 8.177 8.270 -0.257 0.000 0.449 10 L N -2.830 118.440 121.223 0.078 0.000 2.043 10 L HA -0.150 4.265 4.340 0.126 0.000 0.212 10 L C 0.614 177.546 176.870 0.104 0.000 1.075 10 L CA 1.985 56.911 54.840 0.144 0.000 0.752 10 L CB 0.617 42.864 42.059 0.312 0.000 0.891 10 L HN -0.626 7.584 8.230 0.012 0.027 0.432 11 G N -4.071 104.787 108.800 0.097 0.000 3.268 11 G HA2 -0.156 3.830 3.960 0.043 0.000 0.233 11 G HA3 -0.156 3.838 3.960 0.056 0.000 0.233 11 G C -1.930 173.005 174.900 0.059 0.000 3.485 11 G CA -0.412 44.725 45.100 0.061 0.000 0.718 11 G HN -0.675 7.588 8.290 0.112 0.093 0.371 12 K N -1.659 118.775 120.400 0.055 0.000 2.711 12 K HA 0.208 4.547 4.320 0.031 0.000 0.294 12 K C -2.675 173.941 176.600 0.028 0.000 1.037 12 K CA -0.775 55.540 56.287 0.048 0.000 0.858 12 K CB 3.532 36.078 32.500 0.077 0.000 1.521 12 K HN -0.115 8.161 8.250 0.045 0.000 0.386 13 K N 0.760 121.172 120.400 0.019 0.000 2.579 13 K HA 0.271 4.625 4.320 -0.009 -0.040 0.250 13 K C -1.211 175.394 176.600 0.009 0.000 0.952 13 K CA -0.883 55.405 56.287 0.003 0.000 0.857 13 K CB 1.361 33.857 32.500 -0.005 0.000 1.123 13 K HN 0.147 8.410 8.250 0.022 0.000 0.433 14 V N 6.811 126.729 119.914 0.007 0.000 2.419 14 V HA 0.150 4.278 4.120 0.013 0.000 0.287 14 V C -1.408 174.688 176.094 0.003 0.000 1.017 14 V CA -1.556 60.752 62.300 0.014 0.000 0.844 14 V CB 2.409 34.253 31.823 0.036 0.000 1.011 14 V HN 0.209 8.466 8.190 -0.004 -0.069 0.429 15 R N 6.723 127.224 120.500 0.002 0.000 2.490 15 R HA 0.019 4.354 4.340 -0.008 0.000 0.278 15 R C -0.457 175.848 176.300 0.008 0.000 1.069 15 R CA -0.326 55.774 56.100 -0.001 0.000 1.080 15 R CB 0.566 30.865 30.300 -0.001 0.000 1.030 15 R HN 0.147 8.419 8.270 0.003 0.000 0.491 16 V N 1.779 121.699 119.914 0.009 0.000 3.046 16 V HA 0.336 4.467 4.120 0.018 0.000 0.316 16 V C -1.446 174.658 176.094 0.017 0.000 1.104 16 V CA -2.492 59.818 62.300 0.017 0.000 1.006 16 V CB 2.312 34.149 31.823 0.024 0.000 1.058 16 V HN 0.191 8.384 8.190 0.005 0.000 0.440 17 K N 3.100 123.511 120.400 0.019 0.000 2.507 17 K HA 0.254 4.584 4.320 0.017 0.000 0.252 17 K C -1.538 175.073 176.600 0.018 0.000 0.943 17 K CA -0.490 55.807 56.287 0.017 0.000 0.808 17 K CB 1.718 34.227 32.500 0.014 0.000 1.142 17 K HN 0.223 8.485 8.250 0.020 0.000 0.426 18 C N 4.032 123.342 119.300 0.017 0.000 3.436 18 C HA 0.406 4.874 4.460 0.013 0.000 0.347 18 C C -2.739 172.257 174.990 0.010 0.000 4.346 18 C CA -2.586 56.441 59.018 0.015 0.000 1.422 18 C CB 1.960 29.712 27.740 0.021 0.000 4.900 18 C HN 0.427 8.668 8.230 0.018 0.000 0.490 19 N N -3.283 115.421 118.700 0.006 0.000 2.961 19 N HA 0.042 4.902 4.740 0.002 -0.119 0.245 19 N C -0.550 174.953 175.510 -0.011 0.000 1.404 19 N CA -0.472 52.577 53.050 -0.001 0.000 0.880 19 N CB 1.228 39.714 38.487 -0.002 0.000 1.461 19 N HN 0.047 8.430 8.380 0.006 0.000 0.510 20 T N -2.302 112.241 114.554 -0.019 0.000 2.699 20 T HA -0.412 3.905 4.350 -0.054 0.000 0.268 20 T C 0.729 175.405 174.700 -0.041 0.000 1.036 20 T CA 3.904 65.981 62.100 -0.040 0.000 1.147 20 T CB 0.018 68.862 68.868 -0.040 0.000 0.862 20 T HN 0.290 8.523 8.240 -0.012 0.000 0.446 21 D N -1.310 119.074 120.400 -0.028 0.000 2.190 21 D HA -0.222 4.400 4.640 -0.030 0.000 0.200 21 D C 0.467 176.752 176.300 -0.024 0.000 0.992 21 D CA 2.597 56.582 54.000 -0.026 0.000 0.854 21 D CB 0.090 40.879 40.800 -0.018 0.000 0.936 21 D HN -0.141 8.212 8.370 -0.021 0.005 0.462 22 D N -4.435 115.954 120.400 -0.018 0.000 2.362 22 D HA -0.151 4.480 4.640 -0.015 0.000 0.238 22 D C -0.601 175.690 176.300 -0.014 0.000 1.212 22 D CA 1.670 55.662 54.000 -0.013 0.000 0.902 22 D CB 1.494 42.293 40.800 -0.002 0.000 1.180 22 D HN -0.618 7.771 8.370 -0.015 -0.028 0.445 23 T N -4.807 109.739 114.554 -0.013 0.000 2.905 23 T HA 0.289 4.732 4.350 0.001 -0.092 0.283 23 T C 0.998 175.699 174.700 0.002 0.000 1.031 23 T CA -2.957 59.137 62.100 -0.010 0.000 1.002 23 T CB 3.694 72.539 68.868 -0.038 0.000 1.200 23 T HN -0.565 7.665 8.240 -0.016 0.000 0.560 24 I N 0.200 120.773 120.570 0.004 0.000 2.202 24 I HA -0.272 3.900 4.170 0.003 0.000 0.242 24 I C 1.758 177.878 176.117 0.006 0.000 1.091 24 I CA 2.023 63.324 61.300 0.002 0.000 1.368 24 I CB -0.981 37.013 38.000 -0.010 0.000 1.058 24 I HN 0.625 8.841 8.210 0.011 0.000 0.410 25 G N -0.599 108.179 108.800 -0.037 0.000 2.440 25 G HA2 -0.386 3.531 3.960 -0.071 0.000 0.218 25 G HA3 -0.386 3.790 3.960 -0.115 -0.285 0.218 25 G C 1.169 176.036 174.900 -0.055 0.000 1.154 25 G CA 2.252 47.308 45.100 -0.073 0.000 0.767 25 G HN -0.196 8.273 8.290 -0.053 -0.210 0.552 26 D N 2.497 122.875 120.400 -0.037 0.000 2.097 26 D HA -0.231 4.392 4.640 -0.028 0.000 0.195 26 D C 2.391 178.702 176.300 0.018 0.000 0.989 26 D CA 3.758 57.748 54.000 -0.017 0.000 0.827 26 D CB 0.028 40.819 40.800 -0.015 0.000 0.966 26 D HN -0.732 7.607 8.370 -0.040 0.007 0.456 27 L N -0.073 121.169 121.223 0.031 0.000 2.042 27 L HA -0.467 3.904 4.340 0.051 0.000 0.210 27 L C 1.991 178.911 176.870 0.084 0.000 1.076 27 L CA 3.447 58.322 54.840 0.058 0.000 0.749 27 L CB -0.165 41.937 42.059 0.071 0.000 0.893 27 L HN -0.221 8.022 8.230 0.021 0.000 0.432 28 K N -2.323 118.135 120.400 0.096 0.000 2.063 28 K HA -0.430 3.987 4.320 0.161 0.000 0.208 28 K C 2.487 179.214 176.600 0.212 0.000 1.048 28 K CA 3.611 59.994 56.287 0.160 0.000 0.928 28 K CB -0.480 32.125 32.500 0.175 0.000 0.713 28 K HN 0.111 8.404 8.250 0.071 0.000 0.442 29 K N -0.619 119.868 120.400 0.146 0.000 2.155 29 K HA -0.165 4.356 4.320 0.335 0.000 0.203 29 K C 2.543 179.223 176.600 0.132 0.000 1.052 29 K CA 1.687 58.078 56.287 0.173 0.000 0.948 29 K CB -0.678 31.859 32.500 0.062 0.000 0.728 29 K HN -0.639 7.564 8.250 0.072 0.091 0.448 30 L N -1.501 119.777 121.223 0.091 0.000 2.012 30 L HA -0.291 4.084 4.340 0.058 0.000 0.210 30 L C 1.349 178.264 176.870 0.075 0.000 1.073 30 L CA 3.597 58.478 54.840 0.069 0.000 0.748 30 L CB -0.011 42.080 42.059 0.054 0.000 0.891 30 L HN -0.196 7.955 8.230 0.082 0.128 0.431 31 I N -3.852 116.772 120.570 0.091 0.000 2.339 31 I HA -0.468 3.742 4.170 0.067 0.000 0.245 31 I C 1.349 177.518 176.117 0.088 0.000 1.096 31 I CA 3.059 64.411 61.300 0.086 0.000 1.408 31 I CB 0.428 38.486 38.000 0.096 0.000 1.092 31 I HN -0.801 7.470 8.210 0.102 0.000 0.423 32 A N -0.092 122.804 122.820 0.125 0.000 1.940 32 A HA -0.219 4.115 4.320 0.023 0.000 0.219 32 A C 0.259 177.889 177.584 0.076 0.000 1.176 32 A CA 2.565 54.657 52.037 0.093 0.000 0.631 32 A CB -0.284 18.834 19.000 0.197 0.000 0.814 32 A HN -0.122 8.128 8.150 0.166 0.000 0.446 33 A N -5.863 117.023 122.820 0.109 0.000 2.988 33 A HA 0.134 4.497 4.320 0.070 0.000 0.288 33 A C -0.359 177.255 177.584 0.049 0.000 1.385 33 A CA 0.202 52.288 52.037 0.081 0.000 1.001 33 A CB -1.036 18.021 19.000 0.095 0.000 1.071 33 A HN -0.097 8.002 8.150 0.132 0.130 0.608 34 Q N -2.595 117.226 119.800 0.035 0.000 2.299 34 Q HA 0.114 4.466 4.340 0.020 0.000 0.170 34 Q C 1.135 177.139 176.000 0.007 0.000 0.664 34 Q CA 1.378 57.195 55.803 0.023 0.000 0.895 34 Q CB 2.134 30.890 28.738 0.030 0.000 1.203 34 Q HN -0.437 7.752 8.270 0.032 0.099 0.382 35 T N -2.239 112.318 114.554 0.004 0.000 3.037 35 T HA 0.093 4.431 4.350 -0.020 0.000 0.252 35 T C 0.876 175.542 174.700 -0.056 0.000 1.073 35 T CA 0.718 62.806 62.100 -0.020 0.000 1.091 35 T CB 1.736 70.599 68.868 -0.007 0.000 0.935 35 T HN -0.027 8.224 8.240 0.018 0.000 0.488 36 G N 3.806 112.573 108.800 -0.055 0.000 2.370 36 G HA2 -0.241 3.818 3.960 -0.089 0.000 0.268 36 G HA3 -0.241 3.663 3.960 -0.094 0.000 0.268 36 G C -0.260 174.543 174.900 -0.162 0.000 1.122 36 G CA 0.564 45.606 45.100 -0.097 0.000 0.963 36 G HN -0.561 7.714 8.290 -0.025 0.000 0.500 37 T N -4.849 109.613 114.554 -0.154 0.000 3.228 37 T HA 0.036 4.192 4.350 -0.323 0.000 0.278 37 T C -0.701 173.902 174.700 -0.162 0.000 1.014 37 T CA -1.916 60.051 62.100 -0.220 0.000 0.904 37 T CB 0.150 68.891 68.868 -0.211 0.000 1.110 37 T HN -0.110 8.078 8.240 -0.087 0.000 0.541 38 R N -1.699 118.631 120.500 -0.282 0.000 3.777 38 R HA -0.358 3.429 4.340 -0.922 0.000 0.525 38 R C -1.348 174.754 176.300 -0.331 0.000 0.241 38 R CA 1.341 57.108 56.100 -0.556 0.000 1.635 38 R CB -0.747 29.270 30.300 -0.473 0.000 1.033 38 R HN -0.130 7.910 8.270 -0.271 0.067 0.552 39 W N -6.593 114.730 121.300 0.040 0.000 2.252 39 W HA 0.333 5.022 4.660 0.049 0.000 0.338 39 W C -1.383 175.156 176.519 0.034 0.000 0.914 39 W CA -1.142 56.227 57.345 0.039 0.000 1.754 39 W CB -0.132 29.345 29.460 0.028 0.000 1.135 39 W HN 0.140 7.612 8.180 -1.181 0.000 0.531 40 N N 1.656 120.541 118.700 0.308 0.000 2.782 40 N HA -0.080 4.855 4.740 0.324 0.000 0.244 40 N C 0.744 176.329 175.510 0.126 0.000 1.029 40 N CA 1.097 54.314 53.050 0.279 0.000 0.999 40 N CB 0.434 39.102 38.487 0.301 0.000 1.634 40 N HN -0.265 8.114 8.380 -0.002 0.000 0.478 41 K N -0.164 120.266 120.400 0.051 0.000 2.148 41 K HA -0.144 4.209 4.320 0.056 0.000 0.204 41 K C 0.686 177.341 176.600 0.092 0.000 1.050 41 K CA 1.175 57.492 56.287 0.051 0.000 0.942 41 K CB -0.097 32.411 32.500 0.013 0.000 0.724 41 K HN -0.363 7.877 8.250 -0.017 0.000 0.446 42 I N -0.478 120.160 120.570 0.114 0.000 2.710 42 I HA -0.222 4.080 4.170 0.220 0.000 0.286 42 I C -0.253 175.897 176.117 0.056 0.000 1.181 42 I CA 0.714 62.101 61.300 0.145 0.000 1.430 42 I CB 0.750 38.864 38.000 0.189 0.000 1.367 42 I HN -0.257 7.983 8.210 0.084 0.021 0.577 43 V N 10.419 130.330 119.914 -0.004 0.000 2.247 43 V HA 0.125 4.244 4.120 -0.000 0.000 0.262 43 V C -1.722 174.264 176.094 -0.181 0.000 1.096 43 V CA -0.947 61.343 62.300 -0.017 0.000 0.895 43 V CB -0.522 31.398 31.823 0.162 0.000 1.141 43 V HN 0.624 8.794 8.190 -0.034 0.000 0.478 44 L N 8.626 129.732 121.223 -0.194 0.000 2.315 44 L HA 0.294 4.553 4.340 -0.368 -0.139 0.278 44 L C -1.420 175.089 176.870 -0.601 0.000 1.088 44 L CA -0.759 53.888 54.840 -0.321 0.000 0.899 44 L CB -0.368 41.593 42.059 -0.163 0.000 1.277 44 L HN -0.068 8.096 8.230 -0.111 0.000 0.431 45 K N 2.153 122.179 120.400 -0.622 0.000 2.541 45 K HA 0.369 3.785 4.320 -1.506 0.000 0.250 45 K C -1.601 174.691 176.600 -0.512 0.000 0.950 45 K CA -1.411 54.416 56.287 -0.766 0.000 0.805 45 K CB 3.287 35.612 32.500 -0.293 0.000 1.166 45 K HN -0.129 7.816 8.250 -0.508 0.000 0.430 46 K N 5.217 125.280 120.400 -0.561 0.000 2.315 46 K HA -0.061 4.159 4.320 -0.167 0.000 0.291 46 K C 0.493 177.215 176.600 0.204 0.000 1.074 46 K CA 0.623 56.863 56.287 -0.078 0.000 0.936 46 K CB -0.552 32.085 32.500 0.227 0.000 1.049 46 K HN 0.474 7.999 8.250 -1.208 0.000 0.471 47 W N 5.103 126.424 121.300 0.035 0.000 0.513 47 W HA -0.455 4.461 4.660 0.038 -0.233 0.215 47 W C -1.064 175.586 176.519 0.219 0.000 0.928 47 W CA 2.365 59.762 57.345 0.087 0.000 0.473 47 W CB -0.591 28.936 29.460 0.110 0.000 1.889 47 W HN 0.358 8.629 8.180 -0.082 -0.140 0.736 48 Y N -2.692 117.788 120.300 0.300 0.000 2.835 48 Y HA 0.061 4.680 4.550 0.115 0.000 0.260 48 Y C -2.055 173.921 175.900 0.128 0.000 0.927 48 Y CA -0.358 57.840 58.100 0.164 0.000 1.405 48 Y CB 0.978 39.531 38.460 0.154 0.000 1.146 48 Y HN -0.041 8.474 8.280 0.503 0.066 0.486 49 T N 3.135 117.778 114.554 0.148 0.000 2.921 49 T HA 0.105 4.543 4.350 0.147 0.000 0.297 49 T C -1.521 173.241 174.700 0.105 0.000 1.013 49 T CA -1.095 61.112 62.100 0.178 0.000 0.990 49 T CB 3.154 72.260 68.868 0.397 0.000 1.023 49 T HN -0.492 7.786 8.240 0.064 0.000 0.447 50 I N 4.878 125.518 120.570 0.116 0.000 2.483 50 I HA -0.081 4.097 4.170 0.013 0.000 0.291 50 I C -1.689 174.577 176.117 0.248 0.000 1.112 50 I CA -0.397 60.963 61.300 0.101 0.000 1.350 50 I CB -0.106 37.933 38.000 0.065 0.000 1.419 50 I HN 0.302 8.578 8.210 0.110 0.000 0.523 51 F N 11.050 130.899 119.950 -0.169 0.000 2.464 51 F HA 0.015 4.269 4.527 -0.456 0.000 0.353 51 F C -0.594 175.143 175.800 -0.106 0.000 1.191 51 F CA -2.522 55.301 58.000 -0.296 0.000 1.147 51 F CB -0.877 37.885 39.000 -0.396 0.000 1.294 51 F HN -0.126 8.252 8.300 0.129 0.000 0.583 52 K N 3.561 124.030 120.400 0.116 0.000 2.130 52 K HA 0.191 4.574 4.320 0.106 0.000 0.268 52 K C -0.096 176.557 176.600 0.089 0.000 0.983 52 K CA -1.295 55.063 56.287 0.118 0.000 0.893 52 K CB 1.188 33.777 32.500 0.149 0.000 1.066 52 K HN -0.568 7.756 8.250 0.125 0.000 0.450 53 D N 1.179 121.601 120.400 0.037 0.000 2.190 53 D HA -0.317 4.367 4.640 -0.046 -0.072 0.200 53 D C 0.543 176.780 176.300 -0.104 0.000 0.992 53 D CA 2.399 56.358 54.000 -0.069 0.000 0.854 53 D CB 0.187 40.885 40.800 -0.171 0.000 0.936 53 D HN 0.487 8.886 8.370 0.048 0.000 0.462 54 H N -0.374 118.707 119.070 0.018 0.000 3.680 54 H HA -0.003 4.554 4.556 0.002 0.000 0.204 54 H C -0.520 174.820 175.328 0.021 0.000 1.738 54 H CA 0.280 56.336 56.048 0.013 0.000 1.409 54 H CB -1.788 27.981 29.762 0.011 0.000 1.730 54 H HN -0.042 8.313 8.280 0.157 0.019 0.684 55 V N -3.730 116.230 119.914 0.077 0.000 3.121 55 V HA 0.397 4.535 4.120 0.029 0.000 0.308 55 V C -1.613 174.477 176.094 -0.007 0.000 1.492 55 V CA -1.865 60.463 62.300 0.047 0.000 1.034 55 V CB 2.693 34.589 31.823 0.121 0.000 1.066 55 V HN -0.145 7.984 8.190 0.026 0.076 0.472 56 S N 0.108 115.762 115.700 -0.077 0.000 2.606 56 S HA 0.235 4.870 4.470 -0.045 -0.192 0.156 56 S C -0.953 173.540 174.600 -0.178 0.000 1.308 56 S CA -0.374 57.774 58.200 -0.087 0.000 1.228 56 S CB 0.008 63.168 63.200 -0.067 0.000 1.568 56 S HN -0.078 8.146 8.310 -0.144 0.000 0.397 57 L N -0.617 120.451 121.223 -0.259 0.000 3.826 57 L HA -0.389 3.529 4.340 -0.702 0.000 0.566 57 L C -0.700 175.856 176.870 -0.522 0.000 1.217 57 L CA 0.801 55.381 54.840 -0.432 0.000 0.823 57 L CB -1.389 40.587 42.059 -0.140 0.000 1.381 57 L HN 0.014 8.185 8.230 -0.099 0.000 0.825 58 G N -1.548 106.772 108.800 -0.800 0.000 3.355 58 G HA2 0.017 3.776 3.960 -0.335 0.000 0.198 58 G HA3 0.017 3.794 3.960 -0.305 0.000 0.198 58 G C 0.323 174.956 174.900 -0.446 0.000 1.540 58 G CA 0.490 45.315 45.100 -0.458 0.000 0.796 58 G HN -0.352 7.155 8.290 -1.305 0.000 0.900 59 D N 1.771 121.862 120.400 -0.515 0.000 2.218 59 D HA -0.156 4.410 4.640 -0.124 0.000 0.204 59 D C -0.117 176.117 176.300 -0.110 0.000 0.976 59 D CA 2.049 55.914 54.000 -0.225 0.000 0.853 59 D CB -0.246 40.513 40.800 -0.067 0.000 0.939 59 D HN 0.361 8.363 8.370 -0.613 0.000 0.481 60 Y N -6.955 113.319 120.300 -0.043 0.000 2.708 60 Y HA 0.264 4.875 4.550 0.103 0.000 0.287 60 Y C -1.532 174.404 175.900 0.061 0.000 1.145 60 Y CA -2.645 55.481 58.100 0.043 0.000 1.249 60 Y CB -1.376 37.121 38.460 0.061 0.000 1.152 60 Y HN -0.807 6.585 8.280 -1.422 0.035 0.532 61 E N 0.870 121.046 120.200 -0.039 0.000 2.811 61 E HA -0.420 3.940 4.350 0.016 0.000 0.150 61 E C -2.527 174.044 176.600 -0.048 0.000 1.823 61 E CA 0.617 57.048 56.400 0.051 0.000 0.661 61 E CB -0.917 28.908 29.700 0.208 0.000 1.086 61 E HN -0.287 7.810 8.360 -0.145 0.175 0.354 62 I N 2.760 123.222 120.570 -0.181 0.000 2.460 62 I HA 0.171 4.037 4.170 -0.506 0.000 0.298 62 I C -0.673 175.317 176.117 -0.212 0.000 0.989 62 I CA -1.705 59.407 61.300 -0.314 0.000 1.173 62 I CB 1.457 39.342 38.000 -0.191 0.000 1.338 62 I HN -0.069 8.032 8.210 -0.182 0.000 0.456 63 H N 3.528 122.623 119.070 0.042 0.000 2.894 63 H HA 0.348 4.911 4.556 0.012 0.000 0.368 63 H C -1.069 174.276 175.328 0.028 0.000 1.181 63 H CA -2.311 53.755 56.048 0.028 0.000 1.146 63 H CB 3.069 32.853 29.762 0.038 0.000 1.839 63 H HN -0.046 7.811 8.280 -0.705 0.000 0.557 64 D N -0.776 119.706 120.400 0.137 0.000 2.600 64 D HA -0.157 4.514 4.640 0.052 0.000 0.226 64 D C -0.034 176.314 176.300 0.081 0.000 1.119 64 D CA 0.016 54.062 54.000 0.076 0.000 1.051 64 D CB -2.412 38.419 40.800 0.053 0.000 1.106 64 D HN 0.214 8.675 8.370 0.151 0.000 0.491 65 G N 0.981 109.831 108.800 0.083 0.000 2.327 65 G HA2 -0.227 3.762 3.960 0.049 0.000 0.234 65 G HA3 -0.227 3.774 3.960 0.070 0.000 0.234 65 G C -1.895 173.068 174.900 0.104 0.000 1.884 65 G CA -0.040 45.104 45.100 0.074 0.000 1.132 65 G HN -0.128 8.161 8.290 0.072 0.044 0.633 66 M N -2.776 116.868 119.600 0.074 0.000 2.618 66 M HA 0.326 4.865 4.480 0.098 0.000 0.281 66 M C -2.317 173.985 176.300 0.003 0.000 1.267 66 M CA -0.799 54.546 55.300 0.074 0.000 0.845 66 M CB 2.911 35.566 32.600 0.091 0.000 1.732 66 M HN -0.611 7.705 8.290 0.044 0.000 0.461 67 N N 0.286 118.962 118.700 -0.040 0.000 2.456 67 N HA 0.360 5.171 4.740 -0.077 -0.118 0.296 67 N C -0.984 174.435 175.510 -0.152 0.000 1.102 67 N CA -0.392 52.597 53.050 -0.102 0.000 0.924 67 N CB 2.159 40.562 38.487 -0.140 0.000 1.186 67 N HN 0.080 8.441 8.380 -0.032 0.000 0.492 68 L N 1.829 122.953 121.223 -0.165 0.000 2.401 68 L HA 0.311 4.517 4.340 -0.224 0.000 0.266 68 L C -1.852 174.833 176.870 -0.308 0.000 0.991 68 L CA -0.681 54.033 54.840 -0.210 0.000 0.818 68 L CB 3.541 45.519 42.059 -0.134 0.000 1.321 68 L HN 0.386 8.528 8.230 -0.147 0.000 0.413 69 E N 1.249 121.211 120.200 -0.397 0.000 2.316 69 E HA 0.049 4.093 4.350 -0.508 0.000 0.275 69 E C -1.354 174.775 176.600 -0.784 0.000 1.029 69 E CA 0.517 56.561 56.400 -0.594 0.000 0.871 69 E CB 1.001 30.341 29.700 -0.600 0.000 1.022 69 E HN -0.088 8.059 8.360 -0.355 0.000 0.418 70 L N 5.385 126.125 121.223 -0.806 0.000 2.401 70 L HA 0.580 4.707 4.340 -0.686 -0.199 0.263 70 L C -1.891 174.501 176.870 -0.797 0.000 1.004 70 L CA -1.408 52.986 54.840 -0.744 0.000 0.881 70 L CB 1.936 43.666 42.059 -0.549 0.000 1.219 70 L HN -0.071 7.749 8.230 -0.684 0.000 0.441 71 Y N 4.617 124.710 120.300 -0.347 0.000 2.320 71 Y HA 0.220 4.623 4.550 -0.245 0.000 0.334 71 Y C -1.223 174.515 175.900 -0.270 0.000 1.055 71 Y CA -1.569 56.376 58.100 -0.258 0.000 1.143 71 Y CB 1.259 39.656 38.460 -0.105 0.000 1.193 71 Y HN 0.096 7.971 8.280 -0.675 0.000 0.477 72 Y N 2.607 122.977 120.300 0.118 0.000 2.331 72 Y HA 0.156 4.727 4.550 0.036 0.000 0.338 72 Y C -0.714 175.213 175.900 0.045 0.000 0.976 72 Y CA -0.458 57.672 58.100 0.050 0.000 1.137 72 Y CB 1.097 39.566 38.460 0.015 0.000 1.172 72 Y HN 0.339 8.680 8.280 0.102 0.000 0.478 73 Q N 0.000 119.921 119.800 0.202 0.000 2.315 73 Q HA 0.000 4.397 4.340 0.096 0.000 0.214 73 Q CA 0.000 55.867 55.803 0.106 0.000 1.022 73 Q CB 0.000 28.785 28.738 0.078 0.000 1.108 73 Q HN 0.000 8.404 8.270 0.223 0.000 0.481