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 1ksm_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSPEELKGIF EKYAAKEGDP NQLSKEELKL LLQTEFPSLL KGMSTLDELF DATA SEQUENCE EELDKNGDGE VSFEEFQVLV KKISQ 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 K HA 0.000 4.362 4.320 0.071 0.000 0.000 1 K C 0.000 176.641 176.600 0.069 0.000 0.000 1 K CA 0.000 56.323 56.287 0.061 0.000 0.000 1 K CB 0.000 32.544 32.500 0.073 0.000 0.000 2 S N 2.878 118.607 115.700 0.048 0.000 2.614 2 S HA 0.269 4.768 4.470 0.049 0.000 0.265 2 S C 0.064 174.699 174.600 0.059 0.000 1.303 2 S CA -1.767 56.461 58.200 0.046 0.000 1.000 2 S CB 1.205 64.421 63.200 0.028 0.000 0.935 2 S HN -0.373 7.957 8.310 0.033 0.000 0.551 3 P HA -0.042 4.446 4.420 0.113 0.000 0.217 3 P C 1.188 178.512 177.300 0.040 0.000 1.154 3 P CA 1.720 64.867 63.100 0.078 0.000 0.841 3 P CB 0.429 32.173 31.700 0.074 0.000 0.788 4 E N -0.998 119.210 120.200 0.012 0.000 2.160 4 E HA -0.264 4.061 4.350 -0.041 0.000 0.195 4 E C 2.438 179.017 176.600 -0.034 0.000 0.991 4 E CA 3.375 59.763 56.400 -0.021 0.000 0.810 4 E CB -0.642 29.050 29.700 -0.013 0.000 0.742 4 E HN 0.455 8.826 8.360 0.019 0.000 0.466 5 E N -1.663 118.531 120.200 -0.010 0.000 2.150 5 E HA -0.208 4.132 4.350 -0.016 0.000 0.193 5 E C 2.225 178.812 176.600 -0.023 0.000 0.985 5 E CA 2.617 59.010 56.400 -0.011 0.000 0.814 5 E CB -0.479 29.222 29.700 0.002 0.000 0.752 5 E HN 0.458 8.813 8.360 0.007 0.010 0.466 6 L N -0.709 120.509 121.223 -0.008 0.000 2.046 6 L HA -0.370 3.975 4.340 0.008 0.000 0.208 6 L C 2.267 179.032 176.870 -0.176 0.000 1.077 6 L CA 3.188 58.023 54.840 -0.008 0.000 0.747 6 L CB -0.370 41.776 42.059 0.145 0.000 0.896 6 L HN -0.623 7.490 8.230 0.021 0.129 0.432 7 K N -0.755 119.464 120.400 -0.302 0.000 2.025 7 K HA -0.311 3.415 4.320 -0.989 0.000 0.207 7 K C 2.326 178.834 176.600 -0.154 0.000 1.049 7 K CA 3.734 59.717 56.287 -0.508 0.000 0.933 7 K CB -0.242 31.960 32.500 -0.498 0.000 0.714 7 K HN -0.476 7.653 8.250 -0.201 0.000 0.438 8 G N -1.082 107.666 108.800 -0.087 0.000 2.511 8 G HA2 -0.309 3.642 3.960 -0.014 0.000 0.216 8 G HA3 -0.309 3.640 3.960 -0.018 0.000 0.216 8 G C 1.483 176.400 174.900 0.029 0.000 1.218 8 G CA 2.110 47.199 45.100 -0.019 0.000 0.788 8 G HN -0.153 8.078 8.290 -0.097 0.000 0.560 9 I N 2.624 123.206 120.570 0.020 0.000 2.151 9 I HA -0.579 3.664 4.170 0.121 0.000 0.243 9 I C 1.432 177.585 176.117 0.059 0.000 1.080 9 I CA 3.424 64.754 61.300 0.049 0.000 1.339 9 I CB -0.041 37.940 38.000 -0.032 0.000 1.039 9 I HN 0.354 8.450 8.210 -0.007 0.110 0.409 10 F N 1.080 120.916 119.950 -0.189 0.000 2.043 10 F HA -0.566 3.823 4.527 -0.230 0.000 0.297 10 F C 1.485 177.242 175.800 -0.072 0.000 1.121 10 F CA 4.057 61.922 58.000 -0.225 0.000 1.199 10 F CB -0.178 38.553 39.000 -0.449 0.000 0.968 10 F HN 0.049 8.262 8.300 0.051 0.117 0.478 11 E N -0.182 120.055 120.200 0.060 0.000 2.153 11 E HA -0.449 3.717 4.350 -0.306 0.000 0.194 11 E C 2.435 178.999 176.600 -0.060 0.000 0.988 11 E CA 3.119 59.486 56.400 -0.055 0.000 0.811 11 E CB -0.316 29.442 29.700 0.097 0.000 0.746 11 E HN 0.287 8.723 8.360 0.302 0.105 0.466 12 K N -2.115 118.307 120.400 0.038 0.000 2.152 12 K HA -0.310 4.013 4.320 0.005 0.000 0.206 12 K C 1.282 177.907 176.600 0.041 0.000 1.048 12 K CA 2.905 59.230 56.287 0.063 0.000 0.933 12 K CB 0.065 32.643 32.500 0.129 0.000 0.721 12 K HN 0.162 8.247 8.250 0.073 0.208 0.447 13 Y N -4.004 116.202 120.300 -0.157 0.000 2.441 13 Y HA -0.128 4.365 4.550 -0.095 0.000 0.288 13 Y C 1.236 177.013 175.900 -0.205 0.000 1.118 13 Y CA 2.095 60.106 58.100 -0.147 0.000 1.215 13 Y CB 0.995 39.380 38.460 -0.125 0.000 1.118 13 Y HN -0.700 7.575 8.280 0.229 0.142 0.547 14 A N -1.477 121.216 122.820 -0.212 0.000 2.015 14 A HA -0.125 4.396 4.320 -0.215 -0.330 0.219 14 A C 2.060 179.553 177.584 -0.152 0.000 1.163 14 A CA 2.037 53.891 52.037 -0.304 0.000 0.646 14 A CB -0.700 17.866 19.000 -0.722 0.000 0.806 14 A HN 0.659 8.416 8.150 -0.340 0.189 0.448 15 A N -3.240 119.508 122.820 -0.120 0.000 2.072 15 A HA -0.079 4.205 4.320 -0.060 0.000 0.216 15 A C 0.524 178.067 177.584 -0.069 0.000 1.156 15 A CA 1.109 53.102 52.037 -0.073 0.000 0.701 15 A CB -0.278 18.688 19.000 -0.055 0.000 0.816 15 A HN 0.219 8.169 8.150 -0.124 0.126 0.458 16 K N -2.241 118.105 120.400 -0.090 0.000 1.977 16 K HA -0.277 3.982 4.320 -0.102 0.000 0.218 16 K C 0.602 177.163 176.600 -0.065 0.000 1.051 16 K CA 2.345 58.572 56.287 -0.101 0.000 0.953 16 K CB 0.138 32.542 32.500 -0.159 0.000 0.727 16 K HN -0.716 7.299 8.250 -0.099 0.175 0.445 17 E N -1.252 118.919 120.200 -0.049 0.000 2.176 17 E HA 0.060 4.394 4.350 -0.027 0.000 0.267 17 E C -0.691 175.901 176.600 -0.014 0.000 0.893 17 E CA -0.795 55.590 56.400 -0.025 0.000 0.761 17 E CB 1.896 31.588 29.700 -0.012 0.000 1.133 17 E HN -0.177 8.484 8.360 -0.049 -0.331 0.409 18 G N 2.820 111.615 108.800 -0.008 0.000 2.806 18 G HA2 -0.414 3.548 3.960 0.004 0.000 0.236 18 G HA3 -0.414 3.554 3.960 0.013 0.000 0.236 18 G C -1.783 173.114 174.900 -0.005 0.000 1.387 18 G CA -0.791 44.310 45.100 0.002 0.000 0.884 18 G HN 0.286 8.570 8.290 -0.010 0.000 0.560 19 D N -0.070 120.334 120.400 0.006 0.000 2.488 19 D HA 0.018 4.659 4.640 0.001 0.000 0.238 19 D C 0.200 176.498 176.300 -0.005 0.000 1.138 19 D CA -0.491 53.513 54.000 0.006 0.000 0.873 19 D CB 0.977 41.790 40.800 0.021 0.000 1.183 19 D HN 0.128 8.507 8.370 0.015 0.000 0.458 20 P HA 0.037 4.478 4.420 -0.112 -0.088 0.245 20 P C -0.812 176.503 177.300 0.025 0.000 1.212 20 P CA 0.695 63.765 63.100 -0.050 0.000 0.774 20 P CB 0.237 31.912 31.700 -0.043 0.000 0.999 21 N N -2.289 116.450 118.700 0.064 0.000 2.383 21 N HA -0.026 4.822 4.740 0.180 0.000 0.192 21 N C -1.326 174.267 175.510 0.138 0.000 1.141 21 N CA 0.518 53.640 53.050 0.121 0.000 0.851 21 N CB 1.044 39.579 38.487 0.080 0.000 0.976 21 N HN -0.416 8.147 8.380 0.041 -0.157 0.465 22 Q N -6.000 113.861 119.800 0.102 0.000 2.327 22 Q HA 0.140 4.575 4.340 0.158 0.000 0.265 22 Q C -2.534 173.507 176.000 0.069 0.000 0.993 22 Q CA -1.572 54.295 55.803 0.107 0.000 0.885 22 Q CB 2.621 31.407 28.738 0.080 0.000 1.379 22 Q HN -0.700 7.514 8.270 0.049 0.085 0.408 23 L N 2.120 123.410 121.223 0.111 0.000 2.399 23 L HA 0.532 5.068 4.340 0.022 -0.183 0.265 23 L C 0.253 177.205 176.870 0.138 0.000 1.089 23 L CA -0.450 54.448 54.840 0.098 0.000 0.802 23 L CB 1.862 44.030 42.059 0.182 0.000 1.180 23 L HN 0.430 8.818 8.230 0.161 -0.062 0.454 24 S N -1.903 113.904 115.700 0.178 0.000 2.697 24 S HA 0.356 5.073 4.470 0.411 0.000 0.289 24 S C 0.547 175.358 174.600 0.350 0.000 1.149 24 S CA -1.482 56.899 58.200 0.301 0.000 0.850 24 S CB 3.258 66.580 63.200 0.204 0.000 1.151 24 S HN -0.150 8.249 8.310 0.149 0.000 0.491 25 K N 3.492 124.147 120.400 0.424 0.000 1.991 25 K HA -0.402 4.181 4.320 0.439 0.000 0.212 25 K C 1.694 178.369 176.600 0.125 0.000 1.049 25 K CA 5.056 61.488 56.287 0.241 0.000 0.932 25 K CB -0.131 32.228 32.500 -0.235 0.000 0.717 25 K HN 0.656 9.182 8.250 0.460 0.000 0.441 26 E N -1.467 118.771 120.200 0.063 0.000 2.077 26 E HA -0.271 4.103 4.350 0.040 0.000 0.193 26 E C 2.277 178.928 176.600 0.086 0.000 0.989 26 E CA 3.601 60.031 56.400 0.050 0.000 0.800 26 E CB -0.501 29.210 29.700 0.018 0.000 0.746 26 E HN 0.434 8.815 8.360 0.034 0.000 0.452 27 E N -0.712 119.549 120.200 0.102 0.000 2.007 27 E HA -0.325 4.077 4.350 0.086 0.000 0.194 27 E C 2.491 179.201 176.600 0.183 0.000 0.999 27 E CA 3.140 59.608 56.400 0.114 0.000 0.811 27 E CB -0.255 29.494 29.700 0.082 0.000 0.762 27 E HN -0.019 8.344 8.360 0.107 0.061 0.450 28 L N -0.621 120.717 121.223 0.191 0.000 2.042 28 L HA -0.333 4.147 4.340 0.233 0.000 0.210 28 L C 1.527 178.516 176.870 0.198 0.000 1.076 28 L CA 2.372 57.343 54.840 0.218 0.000 0.749 28 L CB -0.444 41.755 42.059 0.233 0.000 0.893 28 L HN 0.565 8.781 8.230 0.193 0.130 0.432 29 K N -0.516 119.984 120.400 0.167 0.000 2.052 29 K HA -0.438 3.957 4.320 0.124 0.000 0.215 29 K C 2.417 179.112 176.600 0.158 0.000 1.053 29 K CA 3.552 59.920 56.287 0.135 0.000 0.934 29 K CB -0.349 32.209 32.500 0.096 0.000 0.717 29 K HN 0.193 8.418 8.250 0.162 0.122 0.450 30 L N -2.438 118.903 121.223 0.195 0.000 1.971 30 L HA -0.428 4.026 4.340 0.189 0.000 0.215 30 L C 2.022 179.135 176.870 0.406 0.000 1.072 30 L CA 2.799 57.803 54.840 0.274 0.000 0.758 30 L CB -0.473 41.716 42.059 0.217 0.000 0.889 30 L HN -0.635 7.702 8.230 0.177 0.000 0.433 31 L N -1.283 120.160 121.223 0.368 0.000 1.956 31 L HA -0.479 3.411 4.340 -0.751 0.000 0.216 31 L C 2.153 179.034 176.870 0.019 0.000 1.073 31 L CA 3.595 58.344 54.840 -0.151 0.000 0.762 31 L CB 0.018 41.957 42.059 -0.201 0.000 0.889 31 L HN -0.752 7.748 8.230 0.450 0.000 0.433 32 L N -5.428 115.868 121.223 0.120 0.000 2.270 32 L HA -0.506 3.936 4.340 0.171 0.000 0.217 32 L C 1.994 178.934 176.870 0.117 0.000 1.107 32 L CA 2.689 57.610 54.840 0.135 0.000 0.772 32 L CB -1.045 41.088 42.059 0.123 0.000 0.902 32 L HN 0.528 8.738 8.230 0.153 0.111 0.439 33 Q N -2.240 117.630 119.800 0.116 0.000 1.969 33 Q HA -0.293 4.102 4.340 0.091 0.000 0.198 33 Q C 1.698 177.745 176.000 0.077 0.000 0.978 33 Q CA 2.643 58.508 55.803 0.104 0.000 0.830 33 Q CB 0.096 28.907 28.738 0.121 0.000 0.896 33 Q HN -0.185 8.048 8.270 0.144 0.123 0.431 34 T N -1.837 112.767 114.554 0.083 0.000 2.814 34 T HA -0.124 4.243 4.350 0.028 0.000 0.254 34 T C 1.691 176.332 174.700 -0.098 0.000 1.037 34 T CA 2.335 64.454 62.100 0.031 0.000 1.143 34 T CB 0.470 69.410 68.868 0.120 0.000 0.866 34 T HN -0.301 8.027 8.240 0.147 0.000 0.431 35 E N 1.843 121.941 120.200 -0.170 0.000 2.035 35 E HA -0.275 3.809 4.350 -0.443 0.000 0.204 35 E C -0.107 176.108 176.600 -0.642 0.000 1.025 35 E CA 2.833 59.009 56.400 -0.374 0.000 0.835 35 E CB 0.431 30.021 29.700 -0.184 0.000 0.764 35 E HN 0.179 8.357 8.360 -0.147 0.094 0.457 36 F N -5.955 114.011 119.950 0.027 0.000 3.228 36 F HA 0.338 4.878 4.527 0.022 0.000 0.390 36 F C -1.709 174.102 175.800 0.018 0.000 1.235 36 F CA -2.979 55.032 58.000 0.020 0.000 1.236 36 F CB 1.666 40.670 39.000 0.007 0.000 1.855 36 F HN -0.695 7.549 8.300 0.088 0.109 0.647 37 P HA 0.106 4.710 4.420 0.104 -0.122 0.231 37 P C 0.862 178.223 177.300 0.101 0.000 1.168 37 P CA 0.796 63.962 63.100 0.109 0.000 0.779 37 P CB 0.609 32.354 31.700 0.075 0.000 0.844 38 S N -1.883 113.893 115.700 0.127 0.000 2.406 38 S HA -0.151 4.357 4.470 0.064 0.000 0.228 38 S C 1.281 175.913 174.600 0.053 0.000 1.020 38 S CA 2.708 60.959 58.200 0.084 0.000 0.965 38 S CB -0.235 63.020 63.200 0.091 0.000 0.798 38 S HN -0.030 8.356 8.310 0.184 0.035 0.488 39 L N 0.090 121.351 121.223 0.064 0.000 2.275 39 L HA -0.180 4.142 4.340 -0.029 0.000 0.215 39 L C 1.160 178.042 176.870 0.018 0.000 1.119 39 L CA 2.197 57.041 54.840 0.006 0.000 0.790 39 L CB -0.253 41.790 42.059 -0.026 0.000 0.919 39 L HN -0.725 7.468 8.230 0.133 0.117 0.443 40 L N -5.403 115.847 121.223 0.046 0.000 2.217 40 L HA -0.251 4.111 4.340 0.036 0.000 0.211 40 L C 1.436 178.322 176.870 0.028 0.000 1.107 40 L CA 1.760 56.625 54.840 0.041 0.000 0.783 40 L CB -0.352 41.740 42.059 0.054 0.000 0.919 40 L HN -0.939 7.169 8.230 0.068 0.163 0.442 41 K N -2.995 117.421 120.400 0.026 0.000 2.148 41 K HA -0.220 4.112 4.320 0.019 0.000 0.204 41 K C 1.386 177.991 176.600 0.008 0.000 1.050 41 K CA 0.976 57.274 56.287 0.018 0.000 0.942 41 K CB -0.116 32.396 32.500 0.019 0.000 0.724 41 K HN -0.717 7.408 8.250 0.032 0.144 0.446 42 G N -0.954 107.847 108.800 0.002 0.000 2.902 42 G HA2 -0.234 3.719 3.960 -0.011 0.000 0.240 42 G HA3 -0.234 3.716 3.960 -0.016 0.000 0.240 42 G C -0.393 174.505 174.900 -0.003 0.000 1.244 42 G CA -0.009 45.087 45.100 -0.008 0.000 0.862 42 G HN -0.755 7.417 8.290 0.002 0.120 0.603 43 M N -2.221 117.375 119.600 -0.007 0.000 2.686 43 M HA -0.154 4.326 4.480 0.000 0.000 0.246 43 M C 0.332 176.632 176.300 -0.000 0.000 1.096 43 M CA 1.366 56.664 55.300 -0.003 0.000 1.076 43 M CB 0.208 32.805 32.600 -0.005 0.000 1.504 43 M HN 0.042 8.325 8.290 -0.011 0.000 0.524 44 S N 1.332 117.030 115.700 -0.002 0.000 2.473 44 S HA 0.154 4.627 4.470 0.006 0.000 0.312 44 S C -0.302 174.306 174.600 0.014 0.000 1.087 44 S CA -1.014 57.188 58.200 0.003 0.000 1.077 44 S CB -0.180 63.016 63.200 -0.006 0.000 1.065 44 S HN -0.310 7.922 8.310 -0.007 0.074 0.510 45 T N 2.954 117.519 114.554 0.019 0.000 2.680 45 T HA -0.135 4.228 4.350 0.023 0.000 0.314 45 T C 1.283 176.007 174.700 0.041 0.000 1.045 45 T CA -0.607 61.508 62.100 0.025 0.000 1.025 45 T CB 0.991 69.871 68.868 0.020 0.000 1.000 45 T HN -0.105 8.145 8.240 0.017 0.000 0.535 46 L N 1.756 123.004 121.223 0.043 0.000 1.956 46 L HA -0.338 4.048 4.340 0.077 0.000 0.216 46 L C 1.644 178.571 176.870 0.095 0.000 1.073 46 L CA 3.455 58.333 54.840 0.064 0.000 0.762 46 L CB -1.660 40.424 42.059 0.042 0.000 0.889 46 L HN 0.469 8.718 8.230 0.032 0.000 0.433 47 D N -2.553 117.880 120.400 0.055 0.000 2.133 47 D HA -0.394 4.277 4.640 0.052 0.000 0.192 47 D C 2.722 179.106 176.300 0.141 0.000 1.001 47 D CA 4.247 58.290 54.000 0.072 0.000 0.844 47 D CB -0.440 40.371 40.800 0.018 0.000 0.944 47 D HN 0.192 8.575 8.370 0.022 0.000 0.447 48 E N -0.105 120.146 120.200 0.085 0.000 2.070 48 E HA -0.355 4.037 4.350 0.071 0.000 0.197 48 E C 2.686 179.333 176.600 0.078 0.000 1.004 48 E CA 3.139 59.581 56.400 0.070 0.000 0.805 48 E CB -0.056 29.667 29.700 0.038 0.000 0.744 48 E HN -0.758 7.585 8.360 0.059 0.053 0.451 49 L N 0.077 121.351 121.223 0.084 0.000 2.056 49 L HA -0.287 4.068 4.340 0.024 0.000 0.207 49 L C 2.075 179.005 176.870 0.100 0.000 1.078 49 L CA 3.538 58.417 54.840 0.066 0.000 0.749 49 L CB 0.162 42.254 42.059 0.055 0.000 0.901 49 L HN 0.546 8.628 8.230 0.083 0.198 0.433 50 F N 0.360 120.319 119.950 0.014 0.000 2.069 50 F HA -0.587 3.961 4.527 0.035 0.000 0.298 50 F C 1.723 177.536 175.800 0.021 0.000 1.113 50 F CA 4.355 62.370 58.000 0.025 0.000 1.214 50 F CB 0.054 39.070 39.000 0.027 0.000 0.978 50 F HN 0.701 8.996 8.300 0.304 0.187 0.474 51 E N -1.884 118.445 120.200 0.214 0.000 2.106 51 E HA -0.437 3.936 4.350 0.040 0.000 0.192 51 E C 1.543 178.141 176.600 -0.003 0.000 0.984 51 E CA 2.847 59.303 56.400 0.093 0.000 0.806 51 E CB -0.005 29.781 29.700 0.143 0.000 0.750 51 E HN 0.266 8.710 8.360 0.319 0.108 0.458 52 E N -1.169 119.036 120.200 0.009 0.000 2.031 52 E HA -0.266 4.076 4.350 -0.014 0.000 0.193 52 E C 2.044 178.613 176.600 -0.052 0.000 0.994 52 E CA 2.142 58.531 56.400 -0.018 0.000 0.800 52 E CB 0.093 29.786 29.700 -0.012 0.000 0.752 52 E HN -0.108 8.086 8.360 0.045 0.193 0.447 53 L N -3.346 117.835 121.223 -0.071 0.000 1.971 53 L HA -0.323 3.971 4.340 -0.077 0.000 0.215 53 L C 0.699 177.508 176.870 -0.102 0.000 1.072 53 L CA 2.608 57.395 54.840 -0.089 0.000 0.758 53 L CB 0.165 42.171 42.059 -0.088 0.000 0.889 53 L HN 0.125 8.196 8.230 -0.055 0.125 0.433 54 D N -3.301 116.999 120.400 -0.167 0.000 2.367 54 D HA -0.121 4.807 4.640 -0.123 -0.361 0.255 54 D C 0.028 176.275 176.300 -0.088 0.000 1.300 54 D CA 0.959 54.866 54.000 -0.155 0.000 0.959 54 D CB 0.131 40.775 40.800 -0.260 0.000 1.064 54 D HN -0.633 7.592 8.370 -0.241 0.000 0.509 55 K N 5.270 125.634 120.400 -0.059 0.000 2.387 55 K HA 0.086 4.385 4.320 -0.034 0.000 0.203 55 K C -0.620 175.963 176.600 -0.028 0.000 1.030 55 K CA -0.401 55.863 56.287 -0.038 0.000 1.099 55 K CB 0.205 32.684 32.500 -0.035 0.000 0.863 55 K HN -0.103 8.113 8.250 -0.056 0.000 0.529 56 N N -1.691 116.991 118.700 -0.030 0.000 2.571 56 N HA 0.033 4.764 4.740 -0.015 0.000 0.195 56 N C 0.139 175.641 175.510 -0.014 0.000 1.040 56 N CA 0.029 53.068 53.050 -0.018 0.000 0.890 56 N CB 0.778 39.256 38.487 -0.015 0.000 1.233 56 N HN -0.066 8.229 8.380 -0.042 0.061 0.435 57 G N -0.097 108.691 108.800 -0.020 0.000 2.455 57 G HA2 -0.215 3.891 3.960 -0.010 0.000 0.169 57 G HA3 -0.215 3.745 3.960 0.000 0.000 0.169 57 G C -0.997 173.903 174.900 -0.001 0.000 1.074 57 G CA 0.161 45.256 45.100 -0.008 0.000 0.796 57 G HN -0.516 8.063 8.290 -0.035 -0.311 0.489 58 D N 0.062 120.455 120.400 -0.011 0.000 2.470 58 D HA 0.078 4.726 4.640 0.013 0.000 0.238 58 D C 0.964 177.270 176.300 0.010 0.000 1.054 58 D CA -0.326 53.677 54.000 0.004 0.000 0.896 58 D CB 0.838 41.641 40.800 0.005 0.000 1.118 58 D HN -0.063 8.605 8.370 -0.032 -0.317 0.497 59 G N -1.535 107.249 108.800 -0.026 0.000 2.234 59 G HA2 -0.393 3.532 3.960 -0.059 0.000 0.235 59 G HA3 -0.393 3.609 3.960 0.070 0.000 0.235 59 G C -0.753 174.119 174.900 -0.046 0.000 0.997 59 G CA 0.274 45.365 45.100 -0.014 0.000 0.623 59 G HN -0.451 8.073 8.290 -0.067 -0.274 0.514 60 E N 0.237 120.422 120.200 -0.025 0.000 2.156 60 E HA 0.227 4.767 4.350 0.033 -0.170 0.279 60 E C -0.167 176.431 176.600 -0.005 0.000 0.965 60 E CA -2.482 53.925 56.400 0.013 0.000 0.789 60 E CB 0.534 30.266 29.700 0.054 0.000 1.098 60 E HN -0.263 8.010 8.360 -0.014 0.079 0.397 61 V N 6.380 126.309 119.914 0.025 0.000 2.525 61 V HA -0.056 4.392 4.120 0.012 -0.321 0.326 61 V C -0.715 175.520 176.094 0.234 0.000 1.477 61 V CA -0.479 61.864 62.300 0.072 0.000 1.579 61 V CB -1.587 30.268 31.823 0.053 0.000 1.489 61 V HN 0.030 8.184 8.190 0.051 0.066 0.541 62 S N 2.518 118.342 115.700 0.207 0.000 2.553 62 S HA -0.190 4.527 4.470 0.411 0.000 0.271 62 S C 0.541 175.343 174.600 0.337 0.000 1.362 62 S CA 0.078 58.454 58.200 0.294 0.000 1.010 62 S CB 0.582 63.890 63.200 0.180 0.000 0.865 62 S HN -0.435 7.960 8.310 0.130 -0.007 0.543 63 F N 2.602 122.565 119.950 0.022 0.000 2.225 63 F HA -0.490 3.935 4.527 -0.170 0.000 0.302 63 F C 1.226 177.020 175.800 -0.009 0.000 1.068 63 F CA 2.730 60.591 58.000 -0.232 0.000 1.327 63 F CB -0.068 38.525 39.000 -0.679 0.000 1.043 63 F HN 0.657 9.122 8.300 0.275 0.000 0.506 64 E N -2.058 118.162 120.200 0.034 0.000 2.023 64 E HA -0.392 3.886 4.350 -0.119 0.000 0.196 64 E C 1.765 178.340 176.600 -0.041 0.000 1.003 64 E CA 2.996 59.371 56.400 -0.042 0.000 0.809 64 E CB -1.225 28.477 29.700 0.005 0.000 0.755 64 E HN 0.406 8.804 8.360 0.111 0.028 0.449 65 E N -1.045 119.171 120.200 0.027 0.000 2.150 65 E HA -0.242 4.093 4.350 -0.026 0.000 0.193 65 E C 2.300 178.912 176.600 0.020 0.000 0.985 65 E CA 2.255 58.662 56.400 0.011 0.000 0.814 65 E CB -0.218 29.491 29.700 0.015 0.000 0.752 65 E HN -0.626 7.775 8.360 0.068 0.000 0.466 66 F N 2.169 122.078 119.950 -0.069 0.000 2.126 66 F HA -0.385 4.145 4.527 0.005 0.000 0.299 66 F C 1.496 177.187 175.800 -0.181 0.000 1.096 66 F CA 3.562 61.525 58.000 -0.062 0.000 1.255 66 F CB 0.247 39.265 39.000 0.030 0.000 0.997 66 F HN -0.251 8.097 8.300 0.257 0.106 0.479 67 Q N -2.785 116.971 119.800 -0.074 0.000 2.308 67 Q HA -0.387 3.875 4.340 -0.129 0.000 0.209 67 Q C 2.291 178.208 176.000 -0.138 0.000 0.985 67 Q CA 2.808 58.510 55.803 -0.169 0.000 0.881 67 Q CB -0.548 28.031 28.738 -0.264 0.000 0.917 67 Q HN 0.094 8.268 8.270 -0.161 0.000 0.443 68 V N -1.067 118.767 119.914 -0.133 0.000 2.548 68 V HA -0.357 3.698 4.120 -0.108 0.000 0.249 68 V C 1.818 177.813 176.094 -0.165 0.000 1.055 68 V CA 3.153 65.378 62.300 -0.126 0.000 1.065 68 V CB -0.315 31.447 31.823 -0.101 0.000 0.681 68 V HN -0.172 7.763 8.190 -0.114 0.187 0.462 69 L N 0.068 121.141 121.223 -0.251 0.000 2.131 69 L HA -0.174 4.024 4.340 -0.236 0.000 0.206 69 L C 1.756 178.460 176.870 -0.277 0.000 1.087 69 L CA 2.839 57.493 54.840 -0.310 0.000 0.767 69 L CB -0.024 41.739 42.059 -0.493 0.000 0.917 69 L HN 0.195 8.101 8.230 -0.296 0.146 0.441 70 V N -1.483 118.292 119.914 -0.233 0.000 2.546 70 V HA -0.525 3.511 4.120 -0.140 0.000 0.254 70 V C 1.152 177.165 176.094 -0.136 0.000 1.076 70 V CA 4.361 66.581 62.300 -0.132 0.000 1.087 70 V CB -0.674 31.131 31.823 -0.030 0.000 0.674 70 V HN -0.512 7.454 8.190 -0.236 0.082 0.470 71 K N -2.124 118.195 120.400 -0.135 0.000 2.025 71 K HA -0.221 4.044 4.320 -0.092 0.000 0.207 71 K C 1.936 178.460 176.600 -0.126 0.000 1.049 71 K CA 3.005 59.225 56.287 -0.111 0.000 0.933 71 K CB -0.139 32.304 32.500 -0.095 0.000 0.714 71 K HN -0.746 7.268 8.250 -0.145 0.149 0.438 72 K N -1.512 118.797 120.400 -0.153 0.000 2.148 72 K HA -0.189 4.057 4.320 -0.123 0.000 0.204 72 K C 2.267 178.743 176.600 -0.208 0.000 1.050 72 K CA 2.089 58.282 56.287 -0.156 0.000 0.942 72 K CB -0.297 32.113 32.500 -0.150 0.000 0.724 72 K HN -0.516 7.548 8.250 -0.165 0.087 0.446 73 I N -1.901 118.497 120.570 -0.287 0.000 3.001 73 I HA -0.201 3.679 4.170 -0.482 0.000 0.268 73 I C 1.071 177.017 176.117 -0.285 0.000 1.267 73 I CA 1.918 62.953 61.300 -0.442 0.000 1.472 73 I CB 0.105 37.670 38.000 -0.725 0.000 1.089 73 I HN 0.331 8.178 8.210 -0.275 0.198 0.468 74 S N -0.456 115.139 115.700 -0.176 0.000 2.404 74 S HA -0.100 4.314 4.470 -0.093 0.000 0.223 74 S C 0.397 174.945 174.600 -0.086 0.000 1.040 74 S CA 1.707 59.844 58.200 -0.105 0.000 0.957 74 S CB 0.808 63.963 63.200 -0.075 0.000 0.826 74 S HN -0.558 7.446 8.310 -0.167 0.207 0.491 75 Q N 0.000 119.745 119.800 -0.091 0.000 2.315 75 Q HA 0.000 4.307 4.340 -0.055 0.000 0.214 75 Q CA 0.000 55.761 55.803 -0.070 0.000 1.022 75 Q CB 0.000 28.698 28.738 -0.066 0.000 1.108 75 Q HN 0.000 8.207 8.270 -0.105 0.000 0.481