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 2ida_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTMGCRHVAG IRTVTPSALG CEECLKIGSP WVHLRICRTC GHVGCCDDSP DATA SEQUENCE HKHATRHFHA TGHPIIEGYD PPEGWGWCYV DEVMFDLSDR MTPHNGPIPR DATA SEQUENCE YV 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 4.514 4.480 0.056 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.663 32.600 0.105 0.000 1.302 2 T N 1.547 116.171 114.554 0.116 0.000 2.982 2 T HA 0.282 4.662 4.350 0.049 0.000 0.321 2 T C -1.511 173.228 174.700 0.066 0.000 1.229 2 T CA -0.479 61.676 62.100 0.091 0.000 1.044 2 T CB 2.536 71.471 68.868 0.112 0.000 1.184 2 T HN -0.461 8.070 8.240 0.162 -0.194 0.477 3 M N 3.654 123.256 119.600 0.003 0.000 2.327 3 M HA -0.123 4.327 4.480 -0.050 0.000 0.353 3 M C 0.753 176.969 176.300 -0.140 0.000 1.539 3 M CA 0.435 55.703 55.300 -0.054 0.000 1.039 3 M CB 0.170 32.739 32.600 -0.051 0.000 1.967 3 M HN 0.345 8.637 8.290 0.003 0.000 0.459 4 G N 3.440 112.086 108.800 -0.258 0.000 2.354 4 G HA2 0.024 3.483 3.960 -0.835 0.000 0.266 4 G HA3 0.024 3.583 3.960 -0.669 0.000 0.266 4 G C -0.309 174.378 174.900 -0.355 0.000 1.242 4 G CA -0.795 43.972 45.100 -0.555 0.000 0.923 4 G HN 0.132 8.307 8.290 -0.191 0.000 0.476 5 C N 3.264 122.373 119.300 -0.318 0.000 2.758 5 C HA 0.108 4.478 4.460 -0.151 0.000 0.371 5 C C 1.790 176.669 174.990 -0.186 0.000 1.342 5 C CA -2.045 56.866 59.018 -0.179 0.000 2.257 5 C CB 1.515 29.213 27.740 -0.070 0.000 2.621 5 C HN 0.227 8.231 8.230 -0.377 0.000 0.730 6 R N 2.562 122.948 120.500 -0.190 0.000 2.211 6 R HA -0.415 3.841 4.340 -0.141 0.000 0.240 6 R C 1.382 177.588 176.300 -0.156 0.000 1.144 6 R CA 2.569 58.558 56.100 -0.185 0.000 0.992 6 R CB -1.189 28.989 30.300 -0.203 0.000 0.869 6 R HN 0.702 8.860 8.270 -0.188 0.000 0.462 7 H N 0.529 119.567 119.070 -0.053 0.000 2.421 7 H HA -0.162 4.403 4.556 0.015 0.000 0.298 7 H C 2.140 177.453 175.328 -0.023 0.000 1.087 7 H CA 2.567 58.609 56.048 -0.009 0.000 1.330 7 H CB -0.304 29.478 29.762 0.033 0.000 1.388 7 H HN -0.304 7.803 8.280 -0.213 0.045 0.526 8 V N -0.409 119.500 119.914 -0.009 0.000 2.626 8 V HA -0.377 3.771 4.120 0.046 0.000 0.252 8 V C 1.180 177.257 176.094 -0.027 0.000 1.067 8 V CA 3.423 65.679 62.300 -0.074 0.000 1.081 8 V CB -0.689 30.908 31.823 -0.378 0.000 0.686 8 V HN 0.228 8.216 8.190 -0.091 0.147 0.468 9 A N -0.584 122.211 122.820 -0.041 0.000 2.172 9 A HA -0.123 4.177 4.320 -0.032 0.000 0.216 9 A C 0.495 178.080 177.584 0.002 0.000 1.154 9 A CA 1.752 53.772 52.037 -0.028 0.000 0.701 9 A CB -0.438 18.536 19.000 -0.043 0.000 0.789 9 A HN -0.458 7.512 8.150 -0.060 0.144 0.465 10 G N -2.830 105.987 108.800 0.029 0.000 3.324 10 G HA2 0.254 4.228 3.960 0.025 0.000 0.251 10 G HA3 0.254 4.247 3.960 0.056 0.000 0.251 10 G C -0.812 174.114 174.900 0.044 0.000 1.072 10 G CA -0.673 44.451 45.100 0.040 0.000 0.787 10 G HN -0.418 7.714 8.290 0.042 0.184 0.537 11 I N -2.964 117.635 120.570 0.050 0.000 2.498 11 I HA 0.290 4.476 4.170 0.027 0.000 0.301 11 I C -2.123 174.010 176.117 0.027 0.000 0.984 11 I CA -0.543 60.784 61.300 0.045 0.000 1.204 11 I CB 1.755 39.807 38.000 0.087 0.000 1.362 11 I HN -0.711 7.360 8.210 0.050 0.169 0.471 12 R N 3.072 123.575 120.500 0.005 0.000 2.987 12 R HA 0.441 4.784 4.340 0.005 0.000 0.248 12 R C -0.467 175.821 176.300 -0.020 0.000 1.264 12 R CA -2.070 54.028 56.100 -0.004 0.000 1.026 12 R CB 1.647 31.941 30.300 -0.011 0.000 1.286 12 R HN 0.426 8.692 8.270 -0.007 0.000 0.483 13 T N 4.040 118.580 114.554 -0.024 0.000 2.749 13 T HA 0.049 4.369 4.350 -0.051 0.000 0.295 13 T C -0.838 173.830 174.700 -0.054 0.000 0.936 13 T CA 0.474 62.549 62.100 -0.041 0.000 1.060 13 T CB 0.250 69.099 68.868 -0.032 0.000 0.904 13 T HN 0.243 8.473 8.240 -0.017 0.000 0.500 14 V N 2.394 122.259 119.914 -0.082 0.000 3.240 14 V HA 0.419 4.500 4.120 -0.065 0.000 0.306 14 V C -1.771 174.257 176.094 -0.109 0.000 1.227 14 V CA -3.168 59.079 62.300 -0.088 0.000 1.047 14 V CB 2.550 34.312 31.823 -0.100 0.000 1.203 14 V HN 0.139 8.269 8.190 -0.100 0.000 0.471 15 T N -0.014 114.479 114.554 -0.102 0.000 2.812 15 T HA 0.557 4.833 4.350 -0.123 0.000 0.282 15 T C -1.786 172.834 174.700 -0.133 0.000 0.990 15 T CA -2.185 59.851 62.100 -0.106 0.000 0.960 15 T CB 1.341 70.174 68.868 -0.058 0.000 0.948 15 T HN 0.025 8.215 8.240 -0.082 0.000 0.438 16 P HA 0.307 4.857 4.420 -0.263 -0.287 0.269 16 P C -0.377 176.855 177.300 -0.113 0.000 1.209 16 P CA -0.618 62.352 63.100 -0.217 0.000 0.776 16 P CB 0.771 32.314 31.700 -0.262 0.000 0.876 17 S N 0.949 116.566 115.700 -0.137 0.000 2.425 17 S HA -0.208 4.243 4.470 -0.033 0.000 0.225 17 S C -0.394 174.160 174.600 -0.077 0.000 1.024 17 S CA 1.176 59.322 58.200 -0.090 0.000 0.951 17 S CB 0.218 63.347 63.200 -0.117 0.000 0.796 17 S HN 0.322 8.508 8.310 -0.208 0.000 0.498 18 A N -1.011 121.748 122.820 -0.103 0.000 2.525 18 A HA 0.226 4.539 4.320 -0.012 0.000 0.291 18 A C -1.652 175.937 177.584 0.008 0.000 1.268 18 A CA -0.447 51.562 52.037 -0.046 0.000 0.712 18 A CB 1.264 20.220 19.000 -0.074 0.000 1.320 18 A HN -0.784 7.274 8.150 -0.153 0.000 0.456 19 L N -1.956 119.291 121.223 0.041 0.000 2.611 19 L HA 0.179 4.588 4.340 0.115 0.000 0.229 19 L C -0.043 176.857 176.870 0.049 0.000 1.137 19 L CA 0.299 55.190 54.840 0.085 0.000 0.901 19 L CB -0.139 41.981 42.059 0.103 0.000 1.098 19 L HN 0.100 8.355 8.230 0.043 0.000 0.456 20 G N -4.043 104.693 108.800 -0.107 0.000 2.435 20 G HA2 -0.022 3.620 3.960 -0.531 0.000 0.296 20 G HA3 -0.022 3.416 3.960 -0.871 0.000 0.296 20 G C -2.287 172.252 174.900 -0.602 0.000 1.240 20 G CA -0.553 44.216 45.100 -0.552 0.000 0.872 20 G HN -0.670 7.466 8.290 -0.090 0.100 0.480 21 C N 3.240 121.957 119.300 -0.971 0.000 2.667 21 C HA -0.102 4.117 4.460 -0.401 0.000 0.392 21 C C 0.734 175.533 174.990 -0.318 0.000 1.332 21 C CA 0.329 59.032 59.018 -0.526 0.000 1.594 21 C CB -0.305 27.149 27.740 -0.475 0.000 2.345 21 C HN 0.227 7.293 8.230 -1.941 0.000 0.594 22 E N 7.744 127.773 120.200 -0.285 0.000 2.118 22 E HA -0.473 3.810 4.350 -0.111 0.000 0.195 22 E C 1.512 178.018 176.600 -0.156 0.000 0.992 22 E CA 3.979 60.276 56.400 -0.172 0.000 0.804 22 E CB -0.257 29.349 29.700 -0.157 0.000 0.741 22 E HN 0.694 8.859 8.360 -0.324 0.000 0.458 23 E N -1.730 118.255 120.200 -0.359 0.000 2.072 23 E HA -0.197 4.064 4.350 -0.148 0.000 0.191 23 E C 2.376 178.833 176.600 -0.239 0.000 0.985 23 E CA 2.623 58.812 56.400 -0.352 0.000 0.801 23 E CB -0.283 28.962 29.700 -0.759 0.000 0.750 23 E HN 0.175 8.188 8.360 -0.558 0.013 0.452 24 C N -0.492 118.621 119.300 -0.312 0.000 2.435 24 C HA -0.315 4.062 4.460 -0.139 0.000 0.279 24 C C 1.753 176.765 174.990 0.038 0.000 1.321 24 C CA 4.194 63.136 59.018 -0.127 0.000 1.752 24 C CB -0.109 27.636 27.740 0.009 0.000 1.959 24 C HN -0.515 7.472 8.230 -0.405 0.000 0.500 25 L N -3.024 118.240 121.223 0.068 0.000 2.275 25 L HA -0.233 4.196 4.340 0.148 0.000 0.215 25 L C 1.944 178.846 176.870 0.054 0.000 1.119 25 L CA 2.415 57.319 54.840 0.106 0.000 0.790 25 L CB -0.956 41.173 42.059 0.116 0.000 0.919 25 L HN 0.243 8.376 8.230 0.011 0.103 0.443 26 K N 0.479 120.896 120.400 0.029 0.000 2.288 26 K HA -0.149 4.193 4.320 0.036 0.000 0.201 26 K C 0.477 177.099 176.600 0.037 0.000 1.048 26 K CA 2.605 58.912 56.287 0.033 0.000 0.956 26 K CB 0.048 32.568 32.500 0.033 0.000 0.746 26 K HN -0.296 7.796 8.250 0.004 0.161 0.461 27 I N -9.320 111.273 120.570 0.039 0.000 4.147 27 I HA 0.436 4.623 4.170 0.028 0.000 0.329 27 I C -0.155 175.969 176.117 0.011 0.000 1.424 27 I CA -1.420 59.900 61.300 0.034 0.000 1.127 27 I CB 0.685 38.719 38.000 0.056 0.000 1.128 27 I HN -0.698 7.386 8.210 0.040 0.151 0.417 28 G N 2.241 111.047 108.800 0.009 0.000 2.323 28 G HA2 -0.443 3.514 3.960 -0.004 0.000 0.292 28 G HA3 -0.443 3.503 3.960 -0.023 0.000 0.292 28 G C -0.355 174.485 174.900 -0.099 0.000 1.040 28 G CA 0.893 45.978 45.100 -0.025 0.000 0.942 28 G HN -0.495 7.616 8.290 0.028 0.196 0.506 29 S N 0.633 116.275 115.700 -0.096 0.000 2.537 29 S HA 0.412 4.752 4.470 -0.217 0.000 0.301 29 S C -1.774 172.630 174.600 -0.326 0.000 1.092 29 S CA -2.657 55.445 58.200 -0.164 0.000 1.048 29 S CB 1.992 65.181 63.200 -0.018 0.000 1.053 29 S HN -0.092 8.097 8.310 -0.028 0.104 0.501 30 P HA 0.126 3.478 4.420 -1.779 0.000 0.274 30 P C -1.528 175.631 177.300 -0.235 0.000 1.256 30 P CA -0.395 62.162 63.100 -0.904 0.000 0.795 30 P CB 0.815 32.032 31.700 -0.806 0.000 1.038 31 W N -5.037 116.251 121.300 -0.020 0.000 2.992 31 W HA 0.245 4.896 4.660 -0.014 0.000 0.342 31 W C -1.967 174.550 176.519 -0.003 0.000 1.176 31 W CA -1.308 56.044 57.345 0.011 0.000 1.118 31 W CB 1.231 30.708 29.460 0.029 0.000 1.457 31 W HN -0.247 7.534 8.180 -0.666 0.000 0.573 32 V N 0.195 120.268 119.914 0.265 0.000 2.391 32 V HA 0.062 4.118 4.120 -0.108 0.000 0.237 32 V C 0.307 176.294 176.094 -0.179 0.000 1.046 32 V CA 2.048 64.341 62.300 -0.012 0.000 1.053 32 V CB 0.824 32.643 31.823 -0.006 0.000 0.704 32 V HN -0.271 8.100 8.190 0.302 0.000 0.475 33 H N -5.050 114.202 119.070 0.303 0.000 2.985 33 H HA 0.330 5.188 4.556 0.284 -0.132 0.360 33 H C -1.824 173.551 175.328 0.079 0.000 1.221 33 H CA -1.110 55.068 56.048 0.217 0.000 1.121 33 H CB 4.447 34.302 29.762 0.155 0.000 1.854 33 H HN -0.697 7.721 8.280 0.231 0.000 0.551 34 L N -0.624 120.679 121.223 0.133 0.000 2.365 34 L HA 0.552 4.989 4.340 -0.094 -0.153 0.273 34 L C -0.699 176.173 176.870 0.004 0.000 1.000 34 L CA -0.838 53.971 54.840 -0.052 0.000 0.819 34 L CB 2.794 44.725 42.059 -0.212 0.000 1.284 34 L HN 0.461 8.822 8.230 0.218 0.000 0.418 35 R N 1.486 121.980 120.500 -0.011 0.000 2.439 35 R HA 0.664 5.159 4.340 -0.086 -0.207 0.310 35 R C -1.408 174.857 176.300 -0.059 0.000 0.955 35 R CA -1.373 54.712 56.100 -0.024 0.000 0.853 35 R CB 2.698 33.036 30.300 0.065 0.000 1.171 35 R HN 1.079 9.221 8.270 -0.018 0.118 0.449 36 I N 3.856 124.353 120.570 -0.122 0.000 2.441 36 I HA 0.504 4.755 4.170 -0.150 -0.170 0.295 36 I C -1.408 174.635 176.117 -0.123 0.000 0.994 36 I CA -2.557 58.642 61.300 -0.167 0.000 1.144 36 I CB 3.681 41.487 38.000 -0.324 0.000 1.314 36 I HN 0.899 9.016 8.210 -0.155 0.000 0.445 37 C N 9.191 128.449 119.300 -0.071 0.000 2.676 37 C HA 0.135 4.814 4.460 0.027 -0.203 0.416 37 C C 1.008 175.946 174.990 -0.087 0.000 1.299 37 C CA 0.149 59.153 59.018 -0.022 0.000 2.048 37 C CB -0.729 27.022 27.740 0.018 0.000 2.713 37 C HN 0.171 8.354 8.230 -0.079 0.000 0.624 38 R N 0.351 120.814 120.500 -0.061 0.000 2.423 38 R HA 0.140 4.426 4.340 -0.090 0.000 0.248 38 R C 0.217 176.472 176.300 -0.075 0.000 1.019 38 R CA 0.348 56.411 56.100 -0.062 0.000 1.119 38 R CB -1.193 29.103 30.300 -0.007 0.000 1.176 38 R HN -0.053 8.205 8.270 -0.020 0.000 0.526 39 T N -1.977 112.496 114.554 -0.136 0.000 3.400 39 T HA 0.231 4.506 4.350 -0.124 0.000 0.228 39 T C 0.568 175.156 174.700 -0.185 0.000 0.992 39 T CA 2.113 64.092 62.100 -0.201 0.000 1.222 39 T CB 0.863 69.481 68.868 -0.417 0.000 1.236 39 T HN 0.007 8.031 8.240 -0.140 0.132 0.357 40 C N -0.302 118.860 119.300 -0.230 0.000 2.563 40 C HA 0.341 4.782 4.460 -0.032 0.000 0.268 40 C C 1.631 176.626 174.990 0.008 0.000 1.365 40 C CA -1.052 57.940 59.018 -0.044 0.000 1.754 40 C CB 0.330 28.148 27.740 0.130 0.000 1.932 40 C HN -0.014 7.995 8.230 -0.370 0.000 0.536 41 G N 2.186 110.960 108.800 -0.043 0.000 2.148 41 G HA2 -0.393 3.478 3.960 -0.148 0.000 0.254 41 G HA3 -0.393 3.671 3.960 -0.078 -0.151 0.254 41 G C -1.486 173.376 174.900 -0.064 0.000 0.981 41 G CA 0.571 45.621 45.100 -0.084 0.000 0.670 41 G HN 0.036 8.238 8.290 -0.078 0.041 0.528 42 H N 0.975 119.983 119.070 -0.104 0.000 2.487 42 H HA 0.401 5.014 4.556 -0.084 -0.108 0.333 42 H C -0.612 174.593 175.328 -0.206 0.000 1.114 42 H CA 0.681 56.656 56.048 -0.122 0.000 1.310 42 H CB 1.706 31.422 29.762 -0.077 0.000 1.462 42 H HN -0.835 7.460 8.280 0.106 0.049 0.516 43 V N 3.120 122.821 119.914 -0.355 0.000 3.109 43 V HA 0.168 4.279 4.120 -0.194 -0.108 0.317 43 V C -0.598 175.455 176.094 -0.068 0.000 1.074 43 V CA -0.824 61.337 62.300 -0.232 0.000 1.033 43 V CB 2.006 33.671 31.823 -0.263 0.000 1.111 43 V HN 0.437 8.759 8.190 -0.692 -0.547 0.458 44 G N -0.905 107.877 108.800 -0.029 0.000 2.655 44 G HA2 0.374 4.548 3.960 0.356 0.000 0.296 44 G HA3 0.374 4.443 3.960 0.180 0.000 0.296 44 G C -2.309 172.613 174.900 0.036 0.000 1.485 44 G CA 0.123 45.324 45.100 0.167 0.000 0.869 44 G HN -0.383 7.849 8.290 -0.095 0.000 0.540 45 C N 1.004 120.338 119.300 0.057 0.000 2.652 45 C HA 0.840 5.530 4.460 0.008 -0.226 0.412 45 C C 1.370 176.443 174.990 0.139 0.000 1.294 45 C CA -2.211 56.848 59.018 0.068 0.000 2.127 45 C CB 1.770 29.576 27.740 0.110 0.000 2.691 45 C HN -0.043 8.243 8.230 0.093 0.000 0.615 46 C N 2.039 121.427 119.300 0.146 0.000 2.758 46 C HA -0.006 4.546 4.460 0.154 0.000 0.371 46 C C 1.909 176.981 174.990 0.137 0.000 1.342 46 C CA -0.427 58.677 59.018 0.144 0.000 2.257 46 C CB 2.148 29.969 27.740 0.135 0.000 2.621 46 C HN 0.098 8.422 8.230 0.156 0.000 0.730 47 D N -0.269 120.198 120.400 0.113 0.000 2.312 47 D HA -0.354 4.352 4.640 0.110 0.000 0.211 47 D C 0.077 176.424 176.300 0.078 0.000 0.964 47 D CA 1.987 56.044 54.000 0.096 0.000 0.877 47 D CB -0.606 40.244 40.800 0.084 0.000 0.924 47 D HN 0.471 8.903 8.370 0.104 0.000 0.515 48 D N -2.319 118.124 120.400 0.071 0.000 2.219 48 D HA -0.115 4.555 4.640 0.050 0.000 0.205 48 D C -0.100 176.255 176.300 0.091 0.000 0.970 48 D CA 1.139 55.181 54.000 0.071 0.000 0.851 48 D CB 0.369 41.217 40.800 0.080 0.000 0.943 48 D HN 0.003 8.375 8.370 0.067 0.039 0.488 49 S N -0.117 115.654 115.700 0.118 0.000 2.565 49 S HA 0.257 4.794 4.470 0.112 0.000 0.274 49 S C -0.894 173.785 174.600 0.131 0.000 1.309 49 S CA -2.606 55.674 58.200 0.133 0.000 1.043 49 S CB 0.275 63.580 63.200 0.175 0.000 0.939 49 S HN -0.579 7.656 8.310 0.129 0.153 0.504 50 P HA -0.159 4.301 4.420 0.067 0.000 0.225 50 P C -0.220 177.145 177.300 0.108 0.000 1.148 50 P CA 1.631 64.783 63.100 0.086 0.000 0.779 50 P CB 0.427 32.160 31.700 0.055 0.000 0.780 51 H N -2.310 116.806 119.070 0.077 0.000 2.403 51 H HA -0.066 4.534 4.556 0.073 0.000 0.298 51 H C -0.283 175.115 175.328 0.116 0.000 1.059 51 H CA 0.611 56.713 56.048 0.090 0.000 1.363 51 H CB 0.417 30.239 29.762 0.100 0.000 1.410 51 H HN -0.090 8.297 8.280 0.262 0.051 0.528 52 K N -2.906 117.664 120.400 0.283 0.000 3.451 52 K HA -0.414 4.186 4.320 0.188 -0.168 0.273 52 K C -0.629 176.135 176.600 0.274 0.000 0.944 52 K CA 0.697 57.114 56.287 0.216 0.000 0.734 52 K CB -2.518 30.065 32.500 0.139 0.000 1.437 52 K HN -0.422 7.984 8.250 0.260 0.000 0.454 53 H N 0.102 119.280 119.070 0.180 0.000 2.403 53 H HA -0.216 4.469 4.556 0.215 0.000 0.298 53 H C 0.743 176.171 175.328 0.166 0.000 1.059 53 H CA 3.298 59.445 56.048 0.165 0.000 1.363 53 H CB 1.061 30.858 29.762 0.059 0.000 1.410 53 H HN -0.524 7.953 8.280 0.329 0.000 0.528 54 A N -1.679 121.214 122.820 0.121 0.000 1.930 54 A HA -0.285 4.052 4.320 0.027 0.000 0.217 54 A C 1.782 179.422 177.584 0.094 0.000 1.175 54 A CA 3.557 55.658 52.037 0.106 0.000 0.627 54 A CB -0.418 18.703 19.000 0.202 0.000 0.815 54 A HN 0.250 8.512 8.150 0.186 0.000 0.443 55 T N -2.531 112.050 114.554 0.045 0.000 2.809 55 T HA -0.306 3.865 4.350 -0.298 0.000 0.260 55 T C 1.702 176.427 174.700 0.043 0.000 1.039 55 T CA 3.424 65.490 62.100 -0.055 0.000 1.141 55 T CB -0.522 68.334 68.868 -0.020 0.000 0.869 55 T HN -0.022 8.274 8.240 0.093 0.000 0.437 56 R N 1.030 121.568 120.500 0.063 0.000 2.096 56 R HA -0.327 4.046 4.340 0.055 0.000 0.235 56 R C 2.369 178.691 176.300 0.038 0.000 1.127 56 R CA 3.561 59.700 56.100 0.064 0.000 0.968 56 R CB -0.243 30.114 30.300 0.096 0.000 0.861 56 R HN -0.792 7.527 8.270 0.081 0.000 0.440 57 H N 0.241 119.250 119.070 -0.100 0.000 2.353 57 H HA -0.297 4.164 4.556 -0.157 0.000 0.300 57 H C 1.822 177.117 175.328 -0.055 0.000 1.090 57 H CA 3.731 59.692 56.048 -0.144 0.000 1.327 57 H CB 0.171 29.771 29.762 -0.270 0.000 1.383 57 H HN -0.055 8.257 8.280 0.053 0.000 0.508 58 F N 1.464 121.404 119.950 -0.017 0.000 2.095 58 F HA -0.461 4.076 4.527 0.017 0.000 0.298 58 F C 1.331 177.057 175.800 -0.124 0.000 1.104 58 F CA 2.718 60.679 58.000 -0.065 0.000 1.232 58 F CB -0.406 38.467 39.000 -0.211 0.000 0.987 58 F HN -0.225 8.158 8.300 0.268 0.078 0.475 59 H N 0.070 118.819 119.070 -0.536 0.000 2.423 59 H HA -0.258 3.761 4.556 -0.895 0.000 0.297 59 H C 1.125 176.197 175.328 -0.427 0.000 1.075 59 H CA 3.086 58.782 56.048 -0.588 0.000 1.342 59 H CB 0.400 29.967 29.762 -0.325 0.000 1.395 59 H HN -0.247 7.996 8.280 -0.060 0.000 0.530 60 A N -0.957 121.613 122.820 -0.417 0.000 1.930 60 A HA -0.146 3.908 4.320 -0.444 0.000 0.215 60 A C 0.973 178.261 177.584 -0.493 0.000 1.176 60 A CA 2.248 54.029 52.037 -0.426 0.000 0.632 60 A CB 0.419 19.239 19.000 -0.300 0.000 0.819 60 A HN -0.095 7.750 8.150 -0.286 0.133 0.445 61 T N -6.627 107.559 114.554 -0.614 0.000 3.018 61 T HA 0.046 4.076 4.350 -0.532 0.000 0.246 61 T C 0.903 175.211 174.700 -0.654 0.000 1.026 61 T CA -0.235 61.445 62.100 -0.701 0.000 1.081 61 T CB 1.673 69.913 68.868 -1.047 0.000 0.970 61 T HN -0.270 7.594 8.240 -0.627 0.000 0.475 62 G N 3.022 111.503 108.800 -0.532 0.000 2.325 62 G HA2 -0.338 3.443 3.960 -0.378 0.000 0.248 62 G HA3 -0.338 3.480 3.960 -0.237 0.000 0.248 62 G C -0.865 174.072 174.900 0.061 0.000 1.108 62 G CA 0.109 45.040 45.100 -0.282 0.000 0.881 62 G HN -0.042 7.810 8.290 -0.548 0.109 0.494 63 H N -0.504 118.768 119.070 0.338 0.000 2.697 63 H HA 0.277 4.981 4.556 0.246 0.000 0.270 63 H C -1.446 174.171 175.328 0.481 0.000 1.188 63 H CA -4.082 52.182 56.048 0.359 0.000 1.322 63 H CB 1.047 30.992 29.762 0.305 0.000 1.405 63 H HN -0.406 8.041 8.280 0.279 0.000 0.502 64 P HA -0.047 4.056 4.420 -0.529 0.000 0.231 64 P C -1.547 175.761 177.300 0.012 0.000 1.168 64 P CA 1.130 64.241 63.100 0.018 0.000 0.779 64 P CB 0.873 32.520 31.700 -0.089 0.000 0.844 65 I N -1.955 118.671 120.570 0.093 0.000 2.339 65 I HA 0.773 5.212 4.170 0.009 -0.264 0.290 65 I C -1.166 174.992 176.117 0.069 0.000 0.994 65 I CA -1.116 60.227 61.300 0.072 0.000 1.191 65 I CB 1.403 39.495 38.000 0.154 0.000 1.343 65 I HN -0.549 7.710 8.210 0.154 0.043 0.458 66 I N 2.636 123.212 120.570 0.009 0.000 2.892 66 I HA 0.823 5.136 4.170 -0.013 -0.151 0.306 66 I C -2.397 173.637 176.117 -0.139 0.000 1.078 66 I CA -2.923 58.366 61.300 -0.019 0.000 1.032 66 I CB 4.204 42.233 38.000 0.049 0.000 1.229 66 I HN 0.851 9.047 8.210 -0.025 0.000 0.435 67 E N 1.379 121.424 120.200 -0.258 0.000 2.256 67 E HA 0.748 4.864 4.350 -0.701 -0.186 0.267 67 E C -0.150 176.055 176.600 -0.658 0.000 0.892 67 E CA -3.256 52.829 56.400 -0.525 0.000 0.775 67 E CB 4.687 34.164 29.700 -0.372 0.000 1.207 67 E HN 0.943 9.065 8.360 -0.196 0.120 0.420 68 G N 4.558 112.584 108.800 -1.291 0.000 2.389 68 G HA2 0.011 3.888 3.960 -0.451 0.000 0.287 68 G HA3 0.011 3.357 3.960 -1.023 0.000 0.287 68 G C -1.249 173.457 174.900 -0.323 0.000 1.126 68 G CA 0.582 45.196 45.100 -0.810 0.000 1.073 68 G HN 0.247 7.264 8.290 -2.122 0.000 0.429 69 Y N 7.703 127.836 120.300 -0.279 0.000 2.343 69 Y HA -0.043 4.389 4.550 -0.195 0.000 0.294 69 Y C -0.027 175.816 175.900 -0.094 0.000 1.122 69 Y CA 1.532 59.521 58.100 -0.184 0.000 1.173 69 Y CB 1.110 39.468 38.460 -0.171 0.000 1.077 69 Y HN -0.171 8.094 8.280 -0.025 0.000 0.542 70 D N -0.203 120.169 120.400 -0.048 0.000 2.097 70 D HA -0.132 4.442 4.640 -0.109 0.000 0.195 70 D C -1.164 175.150 176.300 0.024 0.000 0.989 70 D CA 1.928 55.924 54.000 -0.007 0.000 0.827 70 D CB -0.287 40.621 40.800 0.180 0.000 0.966 70 D HN -0.491 7.895 8.370 0.026 0.000 0.456 71 P HA 0.386 4.826 4.420 0.034 0.000 0.253 71 P C -2.275 175.006 177.300 -0.032 0.000 1.667 71 P CA -2.725 60.394 63.100 0.031 0.000 1.118 71 P CB -0.221 31.512 31.700 0.055 0.000 1.595 72 P HA 0.304 4.838 4.420 -0.114 -0.183 0.238 72 P C -0.500 176.776 177.300 -0.039 0.000 1.714 72 P CA -0.533 62.523 63.100 -0.073 0.000 0.908 72 P CB -0.941 30.726 31.700 -0.055 0.000 1.893 73 E N 0.505 120.695 120.200 -0.017 0.000 2.106 73 E HA -0.212 4.189 4.350 0.085 0.000 0.192 73 E C 0.236 176.873 176.600 0.061 0.000 0.984 73 E CA 1.659 58.117 56.400 0.097 0.000 0.806 73 E CB 0.535 30.439 29.700 0.341 0.000 0.750 73 E HN 0.150 8.388 8.360 -0.045 0.094 0.458 74 G N -2.761 105.984 108.800 -0.092 0.000 2.754 74 G HA2 -0.266 3.610 3.960 -0.139 0.000 0.215 74 G HA3 -0.266 3.698 3.960 0.006 0.000 0.215 74 G C -1.968 172.942 174.900 0.016 0.000 1.121 74 G CA -0.657 44.402 45.100 -0.069 0.000 0.954 74 G HN -0.163 7.949 8.290 -0.297 0.000 0.511 75 W N -2.804 118.451 121.300 -0.074 0.000 3.031 75 W HA 0.801 5.536 4.660 -0.157 -0.169 0.337 75 W C -2.700 173.652 176.519 -0.279 0.000 1.187 75 W CA -3.399 53.852 57.345 -0.155 0.000 1.166 75 W CB 2.268 31.663 29.460 -0.108 0.000 1.437 75 W HN -0.662 7.088 8.180 -0.717 0.000 0.551 76 G N -1.779 106.865 108.800 -0.261 0.000 2.544 76 G HA2 0.502 4.485 3.960 -0.292 0.000 0.313 76 G HA3 0.502 3.785 3.960 -1.127 0.000 0.313 76 G C -3.045 171.564 174.900 -0.484 0.000 1.316 76 G CA -0.934 43.811 45.100 -0.593 0.000 0.944 76 G HN 0.866 8.800 8.290 -0.396 0.118 0.489 77 W N 6.578 127.766 121.300 -0.186 0.000 2.391 77 W HA 0.604 5.326 4.660 -0.180 -0.171 0.311 77 W C -2.352 174.011 176.519 -0.261 0.000 1.087 77 W CA -2.211 55.024 57.345 -0.184 0.000 1.209 77 W CB 2.334 31.722 29.460 -0.119 0.000 1.273 77 W HN 0.951 9.130 8.180 0.171 0.104 0.482 78 C N 9.269 128.265 119.300 -0.506 0.000 2.239 78 C HA 0.624 5.223 4.460 -0.191 -0.253 0.323 78 C C 1.006 175.719 174.990 -0.462 0.000 1.205 78 C CA -2.407 56.424 59.018 -0.312 0.000 1.584 78 C CB -0.842 26.870 27.740 -0.047 0.000 2.201 78 C HN 0.621 8.397 8.230 -0.757 0.000 0.475 79 Y N 6.990 127.155 120.300 -0.224 0.000 2.081 79 Y HA -0.459 4.236 4.550 0.241 0.000 0.280 79 Y C 1.069 176.902 175.900 -0.111 0.000 1.163 79 Y CA 3.935 61.944 58.100 -0.152 0.000 1.135 79 Y CB -0.325 37.725 38.460 -0.684 0.000 0.970 79 Y HN 1.002 8.986 8.280 -0.322 0.103 0.498 80 V N -5.923 114.016 119.914 0.040 0.000 2.759 80 V HA -0.273 3.969 4.120 0.202 0.000 0.256 80 V C 0.258 176.393 176.094 0.068 0.000 1.080 80 V CA 1.989 64.368 62.300 0.131 0.000 1.101 80 V CB -0.229 31.704 31.823 0.184 0.000 0.698 80 V HN -0.117 8.037 8.190 -0.061 0.000 0.477 81 D N 0.167 120.551 120.400 -0.028 0.000 2.324 81 D HA 0.052 4.691 4.640 -0.002 0.000 0.212 81 D C -0.047 176.150 176.300 -0.172 0.000 0.984 81 D CA 0.863 54.826 54.000 -0.062 0.000 0.885 81 D CB 1.167 41.935 40.800 -0.054 0.000 0.996 81 D HN -0.500 7.659 8.370 -0.090 0.156 0.505 82 E N -5.483 114.506 120.200 -0.352 0.000 3.286 82 E HA -0.477 3.405 4.350 -0.781 0.000 0.292 82 E C -0.986 175.075 176.600 -0.898 0.000 0.928 82 E CA 1.065 57.125 56.400 -0.566 0.000 0.982 82 E CB -1.269 28.363 29.700 -0.114 0.000 1.500 82 E HN 0.475 8.428 8.360 -0.362 0.189 0.441 83 V N -5.950 113.514 119.914 -0.750 0.000 2.532 83 V HA 0.293 4.144 4.120 -0.448 0.000 0.295 83 V C -1.492 174.263 176.094 -0.564 0.000 1.041 83 V CA -1.168 60.831 62.300 -0.502 0.000 0.926 83 V CB 1.639 33.363 31.823 -0.165 0.000 0.992 83 V HN -0.906 6.871 8.190 -0.601 0.053 0.457 84 M N 6.613 126.015 119.600 -0.329 0.000 2.044 84 M HA 0.719 5.288 4.480 -0.185 -0.200 0.333 84 M C -1.138 175.169 176.300 0.012 0.000 1.004 84 M CA -1.364 53.857 55.300 -0.132 0.000 0.954 84 M CB 1.208 33.817 32.600 0.015 0.000 1.468 84 M HN 0.258 8.396 8.290 -0.253 0.000 0.414 85 F N 2.836 122.812 119.950 0.043 0.000 2.525 85 F HA 0.804 5.348 4.527 0.028 0.000 0.346 85 F C -1.907 173.971 175.800 0.130 0.000 1.072 85 F CA -3.240 54.792 58.000 0.053 0.000 1.033 85 F CB 2.105 41.115 39.000 0.017 0.000 1.324 85 F HN 0.934 8.909 8.300 -0.542 0.000 0.491 86 D N -1.842 118.763 120.400 0.341 0.000 2.210 86 D HA 0.058 4.804 4.640 0.177 0.000 0.249 86 D C -0.826 175.618 176.300 0.240 0.000 1.078 86 D CA -0.369 53.763 54.000 0.221 0.000 0.875 86 D CB 1.377 42.280 40.800 0.171 0.000 1.175 86 D HN 0.174 8.808 8.370 0.439 0.000 0.440 87 L N 1.320 122.618 121.223 0.125 0.000 3.186 87 L HA 0.383 4.806 4.340 0.138 0.000 0.317 87 L C -0.099 176.800 176.870 0.048 0.000 1.296 87 L CA -1.218 53.676 54.840 0.090 0.000 0.870 87 L CB 0.397 42.468 42.059 0.021 0.000 1.302 87 L HN 0.435 8.620 8.230 0.105 0.107 0.590 88 S N 0.116 115.855 115.700 0.065 0.000 2.382 88 S HA -0.297 4.197 4.470 0.041 0.000 0.228 88 S C 0.540 175.160 174.600 0.034 0.000 1.027 88 S CA 2.653 60.882 58.200 0.049 0.000 0.991 88 S CB 0.123 63.358 63.200 0.059 0.000 0.823 88 S HN 0.107 8.470 8.310 0.088 0.000 0.469 89 D N -2.078 118.344 120.400 0.037 0.000 2.389 89 D HA 0.084 4.738 4.640 0.023 0.000 0.206 89 D C -0.253 176.059 176.300 0.020 0.000 1.055 89 D CA 1.194 55.210 54.000 0.026 0.000 0.856 89 D CB 0.367 41.183 40.800 0.027 0.000 0.957 89 D HN 0.267 8.647 8.370 0.048 0.019 0.509 90 R N -2.805 117.710 120.500 0.023 0.000 2.362 90 R HA 0.120 4.466 4.340 0.009 0.000 0.227 90 R C 0.149 176.446 176.300 -0.005 0.000 0.905 90 R CA -0.586 55.523 56.100 0.014 0.000 1.067 90 R CB 0.978 31.298 30.300 0.033 0.000 1.078 90 R HN -0.871 7.259 8.270 0.033 0.160 0.516 91 M N -1.609 117.986 119.600 -0.009 0.000 2.240 91 M HA -0.061 4.810 4.480 -0.058 -0.427 0.346 91 M C 0.085 176.377 176.300 -0.014 0.000 1.236 91 M CA 0.803 56.087 55.300 -0.027 0.000 0.986 91 M CB 0.063 32.651 32.600 -0.019 0.000 1.786 91 M HN -0.628 7.602 8.290 0.003 0.061 0.457 92 T N 5.830 120.370 114.554 -0.025 0.000 2.853 92 T HA 0.162 4.481 4.350 -0.051 0.000 0.298 92 T C -1.623 173.136 174.700 0.097 0.000 0.978 92 T CA -0.196 61.887 62.100 -0.028 0.000 1.152 92 T CB -0.386 68.373 68.868 -0.183 0.000 0.914 92 T HN 0.334 8.975 8.240 -0.052 -0.432 0.539 93 P HA 0.046 4.489 4.420 0.039 0.000 0.270 93 P C -0.791 176.598 177.300 0.148 0.000 1.223 93 P CA -0.459 62.661 63.100 0.033 0.000 0.785 93 P CB 0.625 32.281 31.700 -0.072 0.000 0.923 94 H N 0.792 119.941 119.070 0.132 0.000 2.646 94 H HA 0.382 5.131 4.556 0.322 0.000 0.325 94 H C 0.405 175.802 175.328 0.115 0.000 1.075 94 H CA -0.457 55.671 56.048 0.134 0.000 1.421 94 H CB 0.231 29.975 29.762 -0.029 0.000 1.461 94 H HN 0.172 8.343 8.280 -0.182 0.000 0.525 95 N N 3.936 122.790 118.700 0.256 0.000 2.336 95 N HA -0.037 4.739 4.740 0.060 0.000 0.189 95 N C -0.769 174.829 175.510 0.148 0.000 1.113 95 N CA -0.048 53.084 53.050 0.136 0.000 0.858 95 N CB 0.577 39.128 38.487 0.107 0.000 0.970 95 N HN 0.301 8.931 8.380 0.416 0.000 0.471 96 G N 0.078 109.003 108.800 0.210 0.000 2.317 96 G HA2 0.028 4.080 3.960 0.153 0.000 0.293 96 G HA3 0.028 4.046 3.960 0.096 0.000 0.293 96 G C -3.364 171.570 174.900 0.056 0.000 1.287 96 G CA -0.155 45.028 45.100 0.139 0.000 0.850 96 G HN -0.487 7.889 8.290 0.280 0.081 0.515 97 P HA 0.268 4.600 4.420 -0.148 0.000 0.291 97 P C -1.342 175.929 177.300 -0.050 0.000 1.340 97 P CA -0.877 62.177 63.100 -0.076 0.000 0.799 97 P CB 0.276 31.935 31.700 -0.068 0.000 0.917 98 I N 6.344 126.867 120.570 -0.079 0.000 2.452 98 I HA 0.245 4.612 4.170 0.084 -0.147 0.287 98 I C -1.344 174.764 176.117 -0.015 0.000 1.079 98 I CA -2.723 58.579 61.300 0.004 0.000 1.387 98 I CB 0.531 38.500 38.000 -0.052 0.000 1.404 98 I HN 0.090 8.214 8.210 -0.143 0.000 0.522 99 P HA 0.008 4.207 4.420 -0.368 0.000 0.273 99 P C -1.786 175.119 177.300 -0.658 0.000 1.319 99 P CA -0.624 62.219 63.100 -0.429 0.000 0.885 99 P CB -0.074 31.228 31.700 -0.664 0.000 1.015 100 R N 4.349 124.596 120.500 -0.421 0.000 2.248 100 R HA 0.002 4.196 4.340 -0.245 0.000 0.337 100 R C -0.502 175.527 176.300 -0.452 0.000 1.085 100 R CA -0.883 55.021 56.100 -0.327 0.000 0.934 100 R CB -0.817 29.407 30.300 -0.128 0.000 1.034 100 R HN -0.052 8.036 8.270 -0.304 0.000 0.465 101 Y N 5.879 125.951 120.300 -0.381 0.000 2.301 101 Y HA -0.140 4.247 4.550 -0.270 0.000 0.295 101 Y C 0.592 176.358 175.900 -0.223 0.000 1.119 101 Y CA 1.498 59.396 58.100 -0.337 0.000 1.162 101 Y CB 0.100 38.277 38.460 -0.471 0.000 1.046 101 Y HN 0.395 8.358 8.280 -0.529 0.000 0.538 102 V N 0.000 119.877 119.914 -0.062 0.000 2.409 102 V HA 0.000 4.095 4.120 -0.041 0.000 0.244 102 V CA 0.000 62.264 62.300 -0.061 0.000 1.235 102 V CB 0.000 31.767 31.823 -0.093 0.000 1.184 102 V HN 0.000 8.127 8.190 -0.104 0.000 0.556