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 2fva_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKKETIDKVS DIVKEKLALG ADVVVTADSE FSKLGADSLD TVEIVMNLEE DATA SEQUENCE EFGINVDEDK AQDISTIQQA ADVIEGLLEK KA 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 A HA 0.000 4.312 4.320 -0.014 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 K N -0.330 120.070 120.400 -0.000 0.000 2.237 2 K HA 0.169 4.493 4.320 0.007 0.000 0.270 2 K C 1.587 178.199 176.600 0.020 0.000 1.015 2 K CA -1.031 55.262 56.287 0.009 0.000 0.949 2 K CB 0.827 33.333 32.500 0.011 0.000 0.976 2 K HN 0.862 9.793 8.250 -0.009 -0.686 0.472 3 K N 3.758 124.170 120.400 0.020 0.000 2.097 3 K HA -0.425 3.907 4.320 0.020 0.000 0.206 3 K C 1.957 178.580 176.600 0.039 0.000 1.049 3 K CA 4.499 60.800 56.287 0.023 0.000 0.933 3 K CB -0.466 32.043 32.500 0.016 0.000 0.717 3 K HN 0.643 8.902 8.250 0.015 0.000 0.442 4 E N -2.124 118.103 120.200 0.045 0.000 2.058 4 E HA -0.297 4.086 4.350 0.055 0.000 0.194 4 E C 2.111 178.777 176.600 0.111 0.000 0.997 4 E CA 3.139 59.578 56.400 0.065 0.000 0.801 4 E CB -0.722 29.016 29.700 0.063 0.000 0.746 4 E HN 0.191 8.562 8.360 0.036 0.011 0.450 5 T N 1.741 116.364 114.554 0.115 0.000 2.777 5 T HA -0.278 4.272 4.350 0.334 0.000 0.266 5 T C 1.791 176.598 174.700 0.179 0.000 1.040 5 T CA 5.043 67.250 62.100 0.178 0.000 1.141 5 T CB -0.445 68.447 68.868 0.039 0.000 0.868 5 T HN -0.246 8.039 8.240 0.074 0.000 0.444 6 I N 2.356 122.984 120.570 0.096 0.000 2.226 6 I HA -0.608 3.613 4.170 0.084 0.000 0.245 6 I C 1.226 177.387 176.117 0.073 0.000 1.100 6 I CA 4.634 65.978 61.300 0.073 0.000 1.374 6 I CB -0.426 37.593 38.000 0.031 0.000 1.057 6 I HN 0.120 8.371 8.210 0.068 0.000 0.413 7 D N -0.123 120.315 120.400 0.064 0.000 2.144 7 D HA -0.205 4.450 4.640 0.025 0.000 0.199 7 D C 2.787 179.122 176.300 0.058 0.000 0.984 7 D CA 3.048 57.075 54.000 0.045 0.000 0.834 7 D CB -0.674 40.146 40.800 0.034 0.000 0.955 7 D HN 0.319 8.618 8.370 0.063 0.108 0.465 8 K N -0.515 119.946 120.400 0.102 0.000 2.025 8 K HA -0.210 4.112 4.320 0.005 0.000 0.207 8 K C 2.286 178.949 176.600 0.104 0.000 1.049 8 K CA 2.574 58.906 56.287 0.074 0.000 0.933 8 K CB 0.003 32.568 32.500 0.109 0.000 0.714 8 K HN -0.641 7.585 8.250 0.137 0.106 0.438 9 V N -0.808 119.243 119.914 0.228 0.000 2.295 9 V HA -0.439 3.862 4.120 0.302 0.000 0.246 9 V C 2.064 178.266 176.094 0.179 0.000 1.049 9 V CA 4.386 66.844 62.300 0.264 0.000 1.024 9 V CB -0.612 31.393 31.823 0.304 0.000 0.648 9 V HN 0.222 8.574 8.190 0.269 0.000 0.447 10 S N -0.972 114.777 115.700 0.083 0.000 2.399 10 S HA -0.355 4.100 4.470 -0.025 0.000 0.231 10 S C 1.817 176.435 174.600 0.031 0.000 1.022 10 S CA 3.429 61.636 58.200 0.012 0.000 0.983 10 S CB -0.597 62.583 63.200 -0.034 0.000 0.803 10 S HN 0.159 8.516 8.310 0.078 0.000 0.480 11 D N 2.911 123.331 120.400 0.033 0.000 2.144 11 D HA -0.195 4.450 4.640 0.009 0.000 0.199 11 D C 2.071 178.384 176.300 0.021 0.000 0.984 11 D CA 2.995 57.004 54.000 0.015 0.000 0.834 11 D CB -0.458 40.340 40.800 -0.003 0.000 0.955 11 D HN -0.477 7.798 8.370 0.042 0.120 0.465 12 I N -0.014 120.581 120.570 0.041 0.000 2.208 12 I HA -0.443 3.733 4.170 0.009 0.000 0.245 12 I C 1.804 177.961 176.117 0.067 0.000 1.097 12 I CA 3.176 64.502 61.300 0.045 0.000 1.363 12 I CB -0.109 37.934 38.000 0.072 0.000 1.051 12 I HN -0.499 7.639 8.210 0.057 0.106 0.413 13 V N -1.504 118.474 119.914 0.107 0.000 2.343 13 V HA -0.522 3.672 4.120 0.123 0.000 0.247 13 V C 2.608 178.737 176.094 0.057 0.000 1.051 13 V CA 4.187 66.554 62.300 0.110 0.000 1.036 13 V CB -0.925 30.980 31.823 0.137 0.000 0.654 13 V HN -0.782 7.485 8.190 0.128 0.000 0.451 14 K N -0.006 120.416 120.400 0.036 0.000 2.097 14 K HA -0.300 4.030 4.320 0.018 0.000 0.206 14 K C 2.779 179.388 176.600 0.015 0.000 1.049 14 K CA 3.354 59.653 56.287 0.019 0.000 0.933 14 K CB -0.399 32.106 32.500 0.008 0.000 0.717 14 K HN -0.638 7.634 8.250 0.036 0.000 0.442 15 E N -2.141 118.068 120.200 0.014 0.000 2.333 15 E HA -0.236 4.115 4.350 0.002 0.000 0.198 15 E C 1.211 177.817 176.600 0.010 0.000 1.007 15 E CA 2.070 58.474 56.400 0.006 0.000 0.845 15 E CB -0.520 29.180 29.700 -0.001 0.000 0.766 15 E HN -0.262 8.014 8.360 0.018 0.094 0.507 16 K N -2.222 118.190 120.400 0.019 0.000 2.057 16 K HA -0.186 4.143 4.320 0.015 0.000 0.207 16 K C 1.442 178.050 176.600 0.014 0.000 1.049 16 K CA 2.092 58.390 56.287 0.019 0.000 0.931 16 K CB 0.420 32.938 32.500 0.031 0.000 0.714 16 K HN -0.321 7.764 8.250 0.027 0.181 0.440 17 L N -8.336 112.895 121.223 0.014 0.000 3.267 17 L HA 0.393 4.738 4.340 0.009 0.000 0.289 17 L C -0.874 176.000 176.870 0.007 0.000 1.260 17 L CA -0.825 54.021 54.840 0.010 0.000 1.034 17 L CB 0.106 42.173 42.059 0.012 0.000 1.413 17 L HN -0.674 7.566 8.230 0.017 0.000 0.594 18 A N -1.354 121.470 122.820 0.006 0.000 1.977 18 A HA -0.308 4.013 4.320 0.001 0.000 0.256 18 A C -1.630 175.956 177.584 0.002 0.000 1.365 18 A CA 0.830 52.868 52.037 0.003 0.000 0.721 18 A CB -0.845 18.156 19.000 0.001 0.000 1.192 18 A HN -0.281 7.685 8.150 0.007 0.188 0.289 19 L N 3.230 124.454 121.223 0.003 0.000 2.177 19 L HA 0.109 4.449 4.340 0.000 0.000 0.255 19 L C 0.385 177.254 176.870 -0.001 0.000 1.065 19 L CA -0.621 54.220 54.840 0.001 0.000 0.982 19 L CB 2.594 44.654 42.059 0.003 0.000 1.559 19 L HN -0.306 7.832 8.230 0.003 0.094 0.492 20 G N -3.679 105.119 108.800 -0.003 0.000 2.175 20 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.244 20 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.244 20 G C -0.494 174.404 174.900 -0.004 0.000 0.982 20 G CA 0.492 45.590 45.100 -0.004 0.000 0.641 20 G HN 0.226 8.514 8.290 -0.003 0.000 0.527 21 A N 0.231 123.049 122.820 -0.003 0.000 1.849 21 A HA -0.087 4.231 4.320 -0.003 0.000 0.214 21 A C -0.053 177.529 177.584 -0.004 0.000 1.269 21 A CA 2.307 54.342 52.037 -0.003 0.000 0.605 21 A CB 0.206 19.204 19.000 -0.003 0.000 0.937 21 A HN 0.045 8.131 8.150 -0.003 0.062 0.461 22 D N -1.981 118.417 120.400 -0.003 0.000 2.538 22 D HA 0.123 4.760 4.640 -0.004 0.000 0.231 22 D C -1.322 174.975 176.300 -0.005 0.000 1.229 22 D CA -0.107 53.891 54.000 -0.004 0.000 0.828 22 D CB 0.732 41.531 40.800 -0.003 0.000 1.035 22 D HN 0.182 8.550 8.370 -0.003 0.000 0.495 23 V N 0.959 120.870 119.914 -0.005 0.000 2.459 23 V HA 0.126 4.242 4.120 -0.007 0.000 0.295 23 V C -0.922 175.166 176.094 -0.010 0.000 1.029 23 V CA -0.924 61.371 62.300 -0.007 0.000 0.874 23 V CB 1.986 33.805 31.823 -0.007 0.000 0.985 23 V HN -0.678 7.436 8.190 -0.005 0.073 0.438 24 V N 6.713 126.620 119.914 -0.012 0.000 2.614 24 V HA 0.001 4.113 4.120 -0.012 0.000 0.291 24 V C -0.862 175.220 176.094 -0.020 0.000 1.049 24 V CA 0.363 62.654 62.300 -0.014 0.000 1.038 24 V CB 0.849 32.664 31.823 -0.014 0.000 0.980 24 V HN 0.223 8.406 8.190 -0.011 0.000 0.481 25 V N 9.876 129.777 119.914 -0.022 0.000 2.435 25 V HA 0.359 4.456 4.120 -0.037 0.000 0.290 25 V C -1.305 174.768 176.094 -0.036 0.000 1.030 25 V CA -0.722 61.560 62.300 -0.031 0.000 0.881 25 V CB 1.091 32.899 31.823 -0.025 0.000 0.983 25 V HN 0.213 8.393 8.190 -0.017 0.000 0.445 26 T N 6.479 121.001 114.554 -0.054 0.000 2.906 26 T HA 0.191 4.515 4.350 -0.042 0.000 0.295 26 T C -1.010 173.640 174.700 -0.084 0.000 1.075 26 T CA -1.631 60.436 62.100 -0.056 0.000 1.005 26 T CB 2.606 71.444 68.868 -0.050 0.000 1.136 26 T HN -0.289 7.911 8.240 -0.066 0.000 0.498 27 A N 0.197 122.974 122.820 -0.071 0.000 1.984 27 A HA -0.041 4.208 4.320 -0.119 0.000 0.214 27 A C 0.665 178.188 177.584 -0.102 0.000 1.173 27 A CA 1.866 53.850 52.037 -0.088 0.000 0.673 27 A CB 0.383 19.354 19.000 -0.048 0.000 0.830 27 A HN 0.383 8.502 8.150 -0.051 0.000 0.453 28 D N -3.492 116.864 120.400 -0.073 0.000 2.363 28 D HA -0.037 4.570 4.640 -0.055 0.000 0.226 28 D C 0.086 176.339 176.300 -0.077 0.000 1.020 28 D CA 1.204 55.167 54.000 -0.061 0.000 0.892 28 D CB -0.428 40.350 40.800 -0.037 0.000 0.900 28 D HN 0.113 8.448 8.370 -0.059 0.000 0.531 29 S N 0.225 115.860 115.700 -0.109 0.000 2.494 29 S HA -0.048 4.377 4.470 -0.076 0.000 0.312 29 S C 0.082 174.576 174.600 -0.177 0.000 1.121 29 S CA -0.218 57.913 58.200 -0.114 0.000 1.068 29 S CB -0.368 62.767 63.200 -0.108 0.000 1.141 29 S HN -0.517 7.640 8.310 -0.118 0.083 0.527 30 E N 7.472 127.608 120.200 -0.107 0.000 2.537 30 E HA -0.238 4.058 4.350 -0.089 0.000 0.269 30 E C 0.525 177.063 176.600 -0.105 0.000 1.038 30 E CA 1.062 57.418 56.400 -0.074 0.000 0.977 30 E CB 0.276 29.990 29.700 0.023 0.000 0.973 30 E HN -0.229 8.093 8.360 -0.064 0.000 0.456 31 F N 2.052 122.009 119.950 0.011 0.000 2.126 31 F HA -0.243 4.292 4.527 0.013 0.000 0.299 31 F C 1.749 177.555 175.800 0.009 0.000 1.096 31 F CA 2.823 60.830 58.000 0.012 0.000 1.255 31 F CB 0.087 39.095 39.000 0.014 0.000 0.997 31 F HN 0.229 8.682 8.300 0.254 0.000 0.479 32 S N -0.505 115.309 115.700 0.191 0.000 2.558 32 S HA -0.171 4.364 4.470 0.109 0.000 0.288 32 S C -0.698 173.939 174.600 0.061 0.000 1.318 32 S CA 0.921 59.185 58.200 0.107 0.000 1.056 32 S CB 0.374 63.621 63.200 0.080 0.000 0.853 32 S HN -0.377 8.054 8.310 0.215 0.008 0.505 33 K N 5.554 125.983 120.400 0.049 0.000 2.551 33 K HA 0.166 4.498 4.320 0.020 0.000 0.269 33 K C -2.228 174.386 176.600 0.024 0.000 0.949 33 K CA -0.968 55.336 56.287 0.029 0.000 0.849 33 K CB 2.275 34.791 32.500 0.026 0.000 1.411 33 K HN 0.193 8.475 8.250 0.054 0.000 0.432 34 L N 2.569 123.801 121.223 0.016 0.000 2.499 34 L HA -0.024 4.432 4.340 0.014 -0.108 0.273 34 L C 0.218 177.096 176.870 0.013 0.000 1.195 34 L CA 1.334 56.182 54.840 0.013 0.000 0.882 34 L CB -0.038 42.027 42.059 0.009 0.000 1.133 34 L HN 0.173 8.411 8.230 0.012 0.000 0.483 35 G N 4.239 113.047 108.800 0.013 0.000 2.648 35 G HA2 -0.205 3.761 3.960 0.010 0.000 0.317 35 G HA3 -0.205 3.762 3.960 0.013 0.000 0.317 35 G C -0.498 174.410 174.900 0.014 0.000 1.216 35 G CA -0.673 44.434 45.100 0.012 0.000 1.210 35 G HN -0.334 8.040 8.290 0.013 -0.077 0.583 36 A N 6.014 128.841 122.820 0.011 0.000 2.617 36 A HA -0.444 3.882 4.320 0.009 0.000 0.236 36 A C -0.343 177.248 177.584 0.013 0.000 0.514 36 A CA 1.839 53.883 52.037 0.011 0.000 1.126 36 A CB -0.542 18.464 19.000 0.011 0.000 1.393 36 A HN 0.441 8.597 8.150 0.010 0.000 0.693 37 D N -0.481 119.929 120.400 0.017 0.000 2.837 37 D HA -0.420 4.236 4.640 0.026 0.000 0.230 37 D C -0.067 176.244 176.300 0.018 0.000 1.152 37 D CA 1.283 55.295 54.000 0.020 0.000 0.736 37 D CB -1.708 39.102 40.800 0.018 0.000 1.084 37 D HN 0.476 8.711 8.370 0.018 0.146 0.429 38 S N -1.724 113.985 115.700 0.016 0.000 2.603 38 S HA -0.086 4.390 4.470 0.010 0.000 0.268 38 S C -0.734 173.874 174.600 0.013 0.000 1.317 38 S CA 0.034 58.241 58.200 0.012 0.000 1.012 38 S CB 1.188 64.395 63.200 0.010 0.000 0.926 38 S HN -0.195 8.106 8.310 0.017 0.020 0.539 39 L N 1.379 122.606 121.223 0.007 0.000 2.331 39 L HA 0.073 4.415 4.340 0.003 0.000 0.278 39 L C -0.592 176.277 176.870 -0.002 0.000 1.106 39 L CA 0.366 55.207 54.840 0.001 0.000 0.824 39 L CB -0.299 41.758 42.059 -0.004 0.000 1.142 39 L HN 0.087 8.320 8.230 0.005 0.000 0.443 40 D N 2.959 123.355 120.400 -0.007 0.000 2.692 40 D HA 0.290 4.925 4.640 -0.008 0.000 0.290 40 D C 0.157 176.438 176.300 -0.031 0.000 1.455 40 D CA -0.071 53.923 54.000 -0.010 0.000 0.796 40 D CB 1.204 42.007 40.800 0.005 0.000 1.131 40 D HN 0.212 8.576 8.370 -0.009 0.000 0.467 41 T N 1.492 116.019 114.554 -0.045 0.000 2.746 41 T HA -0.320 3.963 4.350 -0.112 0.000 0.267 41 T C 1.040 175.707 174.700 -0.055 0.000 1.039 41 T CA 4.446 66.502 62.100 -0.073 0.000 1.142 41 T CB 0.031 68.857 68.868 -0.070 0.000 0.866 41 T HN -0.100 8.119 8.240 -0.035 0.000 0.444 42 V N 1.719 121.612 119.914 -0.035 0.000 2.343 42 V HA -0.388 3.716 4.120 -0.026 0.000 0.247 42 V C 1.995 178.076 176.094 -0.020 0.000 1.051 42 V CA 4.322 66.607 62.300 -0.025 0.000 1.036 42 V CB -0.473 31.339 31.823 -0.017 0.000 0.654 42 V HN 0.022 8.194 8.190 -0.030 0.000 0.451 43 E N -0.590 119.600 120.200 -0.018 0.000 2.072 43 E HA -0.210 4.135 4.350 -0.009 0.000 0.190 43 E C 2.767 179.359 176.600 -0.012 0.000 0.982 43 E CA 2.976 59.370 56.400 -0.011 0.000 0.803 43 E CB -0.247 29.450 29.700 -0.005 0.000 0.755 43 E HN -0.076 8.273 8.360 -0.018 0.000 0.453 44 I N 0.275 120.831 120.570 -0.024 0.000 2.202 44 I HA -0.331 3.838 4.170 -0.001 0.000 0.242 44 I C 1.773 177.871 176.117 -0.031 0.000 1.091 44 I CA 3.282 64.565 61.300 -0.028 0.000 1.368 44 I CB -0.650 37.306 38.000 -0.074 0.000 1.058 44 I HN 0.660 8.729 8.210 -0.031 0.122 0.410 45 V N 1.541 121.426 119.914 -0.048 0.000 2.343 45 V HA -0.444 3.654 4.120 -0.037 0.000 0.247 45 V C 1.950 178.046 176.094 0.003 0.000 1.051 45 V CA 4.134 66.415 62.300 -0.032 0.000 1.036 45 V CB -0.412 31.386 31.823 -0.042 0.000 0.654 45 V HN 0.430 8.465 8.190 -0.059 0.119 0.451 46 M N -1.395 118.204 119.600 -0.002 0.000 2.159 46 M HA -0.298 4.189 4.480 0.012 0.000 0.263 46 M C 2.615 178.921 176.300 0.011 0.000 1.063 46 M CA 2.047 57.351 55.300 0.006 0.000 1.110 46 M CB -1.747 30.852 32.600 -0.001 0.000 1.374 46 M HN -0.623 7.660 8.290 -0.011 0.000 0.411 47 N N 0.777 119.480 118.700 0.005 0.000 2.084 47 N HA -0.311 4.419 4.740 -0.017 0.000 0.190 47 N C 2.519 178.026 175.510 -0.005 0.000 1.030 47 N CA 3.233 56.280 53.050 -0.006 0.000 0.849 47 N CB 0.322 38.808 38.487 -0.003 0.000 1.012 47 N HN -0.435 7.854 8.380 0.002 0.092 0.423 48 L N -0.875 120.379 121.223 0.053 0.000 2.027 48 L HA -0.369 4.010 4.340 0.066 0.000 0.206 48 L C 1.848 178.862 176.870 0.239 0.000 1.074 48 L CA 3.534 58.475 54.840 0.168 0.000 0.745 48 L CB -0.063 42.153 42.059 0.263 0.000 0.898 48 L HN -0.190 8.070 8.230 0.051 0.000 0.433 49 E N -0.728 119.561 120.200 0.149 0.000 2.110 49 E HA -0.396 4.062 4.350 0.181 0.000 0.193 49 E C 2.574 179.228 176.600 0.089 0.000 0.988 49 E CA 3.325 59.803 56.400 0.129 0.000 0.804 49 E CB -0.122 29.618 29.700 0.068 0.000 0.745 49 E HN 0.064 8.485 8.360 0.101 0.000 0.458 50 E N -0.798 119.425 120.200 0.039 0.000 2.072 50 E HA -0.261 4.099 4.350 0.017 0.000 0.191 50 E C 1.745 178.332 176.600 -0.022 0.000 0.985 50 E CA 2.720 59.125 56.400 0.008 0.000 0.801 50 E CB 0.001 29.697 29.700 -0.008 0.000 0.750 50 E HN 0.317 8.566 8.360 0.034 0.131 0.452 51 E N -1.028 119.122 120.200 -0.084 0.000 2.015 51 E HA -0.244 4.016 4.350 -0.151 0.000 0.191 51 E C 2.537 179.019 176.600 -0.198 0.000 0.991 51 E CA 2.340 58.615 56.400 -0.208 0.000 0.802 51 E CB 0.146 29.606 29.700 -0.401 0.000 0.759 51 E HN -0.118 8.085 8.360 -0.073 0.114 0.447 52 F N -3.224 116.732 119.950 0.010 0.000 2.171 52 F HA -0.241 4.292 4.527 0.010 0.000 0.300 52 F C 0.929 176.733 175.800 0.006 0.000 1.090 52 F CA 1.614 59.620 58.000 0.009 0.000 1.293 52 F CB 0.564 39.571 39.000 0.010 0.000 1.013 52 F HN -0.042 8.152 8.300 -0.178 0.000 0.486 53 G N -0.892 108.012 108.800 0.173 0.000 2.171 53 G HA2 -0.288 3.759 3.960 0.068 0.000 0.238 53 G HA3 -0.288 3.720 3.960 0.082 0.000 0.238 53 G C -0.632 174.325 174.900 0.095 0.000 1.039 53 G CA -0.036 45.123 45.100 0.099 0.000 0.759 53 G HN -0.232 8.032 8.290 0.164 0.124 0.501 54 I N -5.598 115.041 120.570 0.114 0.000 4.011 54 I HA 0.261 4.461 4.170 0.050 0.000 0.258 54 I C -1.799 174.345 176.117 0.046 0.000 1.393 54 I CA -2.485 58.855 61.300 0.067 0.000 1.045 54 I CB 1.634 39.664 38.000 0.050 0.000 1.523 54 I HN -0.928 7.378 8.210 0.160 0.000 0.613 55 N N -1.386 117.330 118.700 0.025 0.000 2.690 55 N HA 0.172 5.171 4.740 0.021 -0.247 0.255 55 N C -1.849 173.666 175.510 0.008 0.000 1.195 55 N CA -1.066 51.994 53.050 0.017 0.000 0.790 55 N CB 1.003 39.496 38.487 0.010 0.000 1.216 55 N HN 0.227 8.616 8.380 0.016 0.000 0.528 56 V N 1.884 121.804 119.914 0.010 0.000 2.407 56 V HA 0.027 4.143 4.120 -0.007 0.000 0.278 56 V C -1.164 174.927 176.094 -0.005 0.000 1.037 56 V CA -0.784 61.516 62.300 -0.001 0.000 0.900 56 V CB 1.194 33.018 31.823 0.001 0.000 0.983 56 V HN -0.009 8.339 8.190 0.020 -0.147 0.459 57 D N 8.215 128.610 120.400 -0.009 0.000 2.329 57 D HA 0.158 4.793 4.640 -0.008 0.000 0.246 57 D C 0.785 177.075 176.300 -0.015 0.000 1.111 57 D CA -0.736 53.258 54.000 -0.010 0.000 0.941 57 D CB 1.473 42.267 40.800 -0.010 0.000 1.169 57 D HN 0.236 8.600 8.370 -0.011 0.000 0.441 58 E N 0.529 120.720 120.200 -0.015 0.000 2.153 58 E HA -0.276 4.059 4.350 -0.025 0.000 0.194 58 E C -0.072 176.515 176.600 -0.021 0.000 0.988 58 E CA 2.776 59.164 56.400 -0.020 0.000 0.811 58 E CB -0.442 29.248 29.700 -0.017 0.000 0.746 58 E HN 0.364 8.717 8.360 -0.012 0.000 0.466 59 D N -4.355 116.035 120.400 -0.017 0.000 2.264 59 D HA -0.164 4.706 4.640 -0.015 -0.240 0.208 59 D C 1.634 177.924 176.300 -0.018 0.000 0.966 59 D CA 1.837 55.828 54.000 -0.015 0.000 0.864 59 D CB -0.325 40.468 40.800 -0.012 0.000 0.933 59 D HN 0.074 8.414 8.370 -0.014 0.022 0.499 60 K N -1.235 119.153 120.400 -0.020 0.000 2.284 60 K HA 0.007 4.315 4.320 -0.019 0.000 0.198 60 K C 0.199 176.779 176.600 -0.033 0.000 1.048 60 K CA 0.774 57.047 56.287 -0.023 0.000 0.987 60 K CB 0.929 33.416 32.500 -0.021 0.000 0.800 60 K HN -0.528 7.543 8.250 -0.020 0.167 0.486 61 A N -1.016 121.779 122.820 -0.041 0.000 3.012 61 A HA 0.356 4.629 4.320 -0.077 0.000 0.295 61 A C -0.648 176.897 177.584 -0.064 0.000 1.338 61 A CA 0.039 52.037 52.037 -0.065 0.000 0.981 61 A CB -1.020 17.939 19.000 -0.069 0.000 1.091 61 A HN -0.600 7.422 8.150 -0.034 0.108 0.602 62 Q N -2.304 117.468 119.800 -0.047 0.000 2.422 62 Q HA 0.000 4.314 4.340 -0.044 0.000 0.255 62 Q C -0.311 175.670 176.000 -0.032 0.000 0.864 62 Q CA 0.618 56.398 55.803 -0.038 0.000 0.968 62 Q CB 1.244 29.967 28.738 -0.025 0.000 1.130 62 Q HN -0.311 7.854 8.270 -0.039 0.081 0.556 63 D N 0.007 120.392 120.400 -0.026 0.000 2.945 63 D HA 0.117 4.752 4.640 -0.009 0.000 0.369 63 D C -1.243 175.054 176.300 -0.005 0.000 1.294 63 D CA -0.377 53.616 54.000 -0.012 0.000 0.778 63 D CB 0.675 41.472 40.800 -0.005 0.000 1.188 63 D HN 0.031 8.384 8.370 -0.027 0.000 0.479 64 I N 0.389 120.949 120.570 -0.016 0.000 2.395 64 I HA 0.060 4.239 4.170 0.015 0.000 0.289 64 I C 0.413 176.569 176.117 0.065 0.000 1.023 64 I CA -0.894 60.410 61.300 0.007 0.000 1.350 64 I CB 0.526 38.506 38.000 -0.033 0.000 1.409 64 I HN -0.257 7.927 8.210 -0.043 0.000 0.507 65 S N 5.747 121.498 115.700 0.086 0.000 2.647 65 S HA -0.154 4.374 4.470 0.097 0.000 0.251 65 S C 0.590 175.322 174.600 0.219 0.000 1.320 65 S CA 0.818 59.086 58.200 0.113 0.000 0.968 65 S CB 0.794 64.038 63.200 0.074 0.000 1.005 65 S HN 0.230 8.578 8.310 0.064 0.000 0.576 66 T N -0.103 114.546 114.554 0.158 0.000 2.575 66 T HA -0.193 4.258 4.350 0.167 0.000 0.380 66 T C 1.279 176.061 174.700 0.137 0.000 1.057 66 T CA 0.989 63.155 62.100 0.110 0.000 1.062 66 T CB 0.797 69.654 68.868 -0.018 0.000 1.089 66 T HN -0.032 8.266 8.240 0.097 0.000 0.529 67 I N 1.384 121.793 120.570 -0.268 0.000 2.208 67 I HA -0.532 3.619 4.170 -0.032 0.000 0.245 67 I C 1.990 178.123 176.117 0.027 0.000 1.097 67 I CA 4.470 65.634 61.300 -0.227 0.000 1.363 67 I CB -0.299 37.443 38.000 -0.429 0.000 1.051 67 I HN 0.266 8.221 8.210 -0.425 0.000 0.413 68 Q N -1.850 117.943 119.800 -0.012 0.000 2.062 68 Q HA -0.496 3.847 4.340 0.005 0.000 0.209 68 Q C 2.694 178.720 176.000 0.043 0.000 0.996 68 Q CA 3.781 59.592 55.803 0.012 0.000 0.859 68 Q CB -0.881 27.857 28.738 -0.000 0.000 0.920 68 Q HN -0.460 7.768 8.270 -0.057 0.008 0.415 69 Q N -0.984 118.858 119.800 0.069 0.000 2.079 69 Q HA -0.241 4.123 4.340 0.040 0.000 0.200 69 Q C 1.803 177.853 176.000 0.083 0.000 0.974 69 Q CA 2.517 58.361 55.803 0.068 0.000 0.840 69 Q CB -0.804 27.979 28.738 0.075 0.000 0.898 69 Q HN -0.483 7.832 8.270 0.075 0.000 0.430 70 A N -0.095 122.824 122.820 0.165 0.000 1.883 70 A HA -0.447 3.932 4.320 0.099 0.000 0.217 70 A C 1.584 179.220 177.584 0.087 0.000 1.186 70 A CA 3.247 55.385 52.037 0.169 0.000 0.624 70 A CB -0.797 18.446 19.000 0.405 0.000 0.822 70 A HN -0.404 7.811 8.150 0.234 0.075 0.444 71 A N -2.437 120.434 122.820 0.085 0.000 1.902 71 A HA -0.391 3.924 4.320 -0.007 0.000 0.217 71 A C 1.434 178.995 177.584 -0.039 0.000 1.181 71 A CA 3.101 55.148 52.037 0.016 0.000 0.623 71 A CB -0.678 18.343 19.000 0.034 0.000 0.818 71 A HN 0.353 8.572 8.150 0.114 0.000 0.443 72 D N -1.092 119.300 120.400 -0.012 0.000 2.117 72 D HA -0.245 4.537 4.640 -0.034 -0.162 0.197 72 D C 2.248 178.522 176.300 -0.043 0.000 0.987 72 D CA 2.850 56.835 54.000 -0.026 0.000 0.829 72 D CB 0.181 40.977 40.800 -0.007 0.000 0.961 72 D HN -0.649 7.653 8.370 0.014 0.076 0.460 73 V N -0.075 119.819 119.914 -0.033 0.000 2.343 73 V HA -0.447 3.650 4.120 -0.037 0.000 0.247 73 V C 2.126 178.169 176.094 -0.086 0.000 1.051 73 V CA 4.283 66.556 62.300 -0.044 0.000 1.036 73 V CB -0.312 31.496 31.823 -0.025 0.000 0.654 73 V HN 0.085 8.268 8.190 -0.011 0.000 0.451 74 I N -0.007 120.482 120.570 -0.134 0.000 2.226 74 I HA -0.627 3.417 4.170 -0.210 0.000 0.245 74 I C 1.598 177.557 176.117 -0.264 0.000 1.100 74 I CA 4.511 65.655 61.300 -0.260 0.000 1.374 74 I CB -0.293 37.415 38.000 -0.487 0.000 1.057 74 I HN -0.049 8.097 8.210 -0.107 0.000 0.413 75 E N -0.487 119.587 120.200 -0.209 0.000 2.114 75 E HA -0.449 3.792 4.350 -0.182 0.000 0.199 75 E C 2.738 179.275 176.600 -0.106 0.000 1.008 75 E CA 3.289 59.598 56.400 -0.151 0.000 0.810 75 E CB -0.520 29.123 29.700 -0.095 0.000 0.739 75 E HN -0.037 8.215 8.360 -0.180 0.000 0.456 76 G N -1.417 107.332 108.800 -0.086 0.000 2.402 76 G HA2 -0.195 3.736 3.960 -0.048 0.000 0.216 76 G HA3 -0.195 3.736 3.960 -0.049 0.000 0.216 76 G C 0.952 175.816 174.900 -0.060 0.000 1.162 76 G CA 1.473 46.538 45.100 -0.059 0.000 0.777 76 G HN -0.757 7.379 8.290 -0.089 0.101 0.539 77 L N 1.602 122.778 121.223 -0.077 0.000 2.083 77 L HA -0.381 3.934 4.340 -0.042 0.000 0.209 77 L C 1.975 178.810 176.870 -0.059 0.000 1.083 77 L CA 2.502 57.304 54.840 -0.063 0.000 0.752 77 L CB -0.080 41.937 42.059 -0.070 0.000 0.899 77 L HN -0.665 7.424 8.230 -0.095 0.083 0.433 78 L N -4.056 117.111 121.223 -0.093 0.000 2.191 78 L HA -0.318 3.999 4.340 -0.037 0.000 0.212 78 L C 1.678 178.528 176.870 -0.034 0.000 1.103 78 L CA 2.442 57.242 54.840 -0.066 0.000 0.769 78 L CB -0.203 41.794 42.059 -0.104 0.000 0.908 78 L HN 0.234 8.268 8.230 -0.137 0.114 0.438 79 E N -2.731 117.447 120.200 -0.038 0.000 2.206 79 E HA -0.018 4.323 4.350 -0.016 0.000 0.195 79 E C 0.498 177.087 176.600 -0.018 0.000 0.935 79 E CA 0.947 57.333 56.400 -0.023 0.000 0.875 79 E CB 0.750 30.435 29.700 -0.025 0.000 0.841 79 E HN -0.647 7.534 8.360 -0.052 0.148 0.477 80 K N -0.452 119.935 120.400 -0.022 0.000 3.551 80 K HA 0.144 4.456 4.320 -0.013 0.000 0.224 80 K C 0.370 176.963 176.600 -0.013 0.000 1.133 80 K CA -0.805 55.472 56.287 -0.017 0.000 1.644 80 K CB 0.775 33.263 32.500 -0.019 0.000 2.278 80 K HN 0.315 8.415 8.250 -0.031 0.132 0.616 81 K N -2.772 117.621 120.400 -0.013 0.000 2.848 81 K HA 0.072 4.389 4.320 -0.006 0.000 0.263 81 K C -1.590 175.005 176.600 -0.009 0.000 2.232 81 K CA -0.126 56.157 56.287 -0.008 0.000 1.223 81 K CB 2.005 34.502 32.500 -0.005 0.000 2.521 81 K HN -0.154 8.087 8.250 -0.015 0.000 0.364 82 A N 0.000 122.815 122.820 -0.008 0.000 2.254 82 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 82 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 82 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 82 A HN 0.000 8.145 8.150 -0.008 0.000 0.486