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 1ka7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDAVAVYHGK ISRETGEKLL LATGLDGSYL LRDSESVPGV YCLCVLYHGY DATA SEQUENCE IYTYRVSQTE TGSWSAETAP GVHKRYFRKI KNLISAFQKP DQGIVIPLQY DATA SEQUENCE PVEKKSS 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 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 D N 0.898 121.267 120.400 -0.050 0.000 3.133 2 D HA -0.169 4.397 4.640 -0.124 0.000 0.239 2 D C -1.280 174.966 176.300 -0.089 0.000 1.136 2 D CA 0.352 54.299 54.000 -0.090 0.000 0.898 2 D CB 0.037 40.790 40.800 -0.079 0.000 0.959 2 D HN -0.087 8.254 8.370 -0.049 0.000 0.415 3 A N 0.225 122.994 122.820 -0.086 0.000 2.391 3 A HA 0.120 4.411 4.320 -0.049 0.000 0.316 3 A C -1.043 176.488 177.584 -0.088 0.000 1.381 3 A CA -0.177 51.820 52.037 -0.067 0.000 0.998 3 A CB 0.582 19.553 19.000 -0.049 0.000 1.147 3 A HN -0.073 8.024 8.150 -0.088 0.000 0.545 4 V N 4.650 124.513 119.914 -0.085 0.000 2.257 4 V HA 0.153 4.209 4.120 -0.108 0.000 0.269 4 V C -0.346 175.739 176.094 -0.015 0.000 1.040 4 V CA -0.723 61.523 62.300 -0.091 0.000 0.813 4 V CB -0.088 31.631 31.823 -0.174 0.000 1.065 4 V HN 0.365 8.516 8.190 -0.065 0.000 0.457 5 A N 6.943 129.749 122.820 -0.024 0.000 2.123 5 A HA -0.043 4.283 4.320 0.010 0.000 0.214 5 A C 0.065 177.629 177.584 -0.032 0.000 1.152 5 A CA 1.889 53.919 52.037 -0.012 0.000 0.728 5 A CB 0.136 19.124 19.000 -0.019 0.000 0.814 5 A HN 0.502 8.627 8.150 -0.041 0.000 0.464 6 V N -8.922 110.957 119.914 -0.057 0.000 3.573 6 V HA -0.155 3.863 4.120 -0.171 0.000 0.270 6 V C -1.060 174.934 176.094 -0.167 0.000 1.221 6 V CA -0.007 62.211 62.300 -0.138 0.000 1.163 6 V CB -0.720 31.008 31.823 -0.159 0.000 0.847 6 V HN -0.504 7.611 8.190 -0.046 0.047 0.468 7 Y N 1.986 122.159 120.300 -0.211 0.000 2.676 7 Y HA 0.242 4.864 4.550 -0.294 -0.248 0.338 7 Y C 0.210 176.047 175.900 -0.105 0.000 1.057 7 Y CA -1.790 56.199 58.100 -0.186 0.000 1.314 7 Y CB -0.679 37.750 38.460 -0.052 0.000 1.164 7 Y HN -0.787 7.443 8.280 0.071 0.093 0.509 8 H N 2.499 121.456 119.070 -0.189 0.000 2.545 8 H HA -0.163 4.325 4.556 -0.114 0.000 0.282 8 H C 0.401 175.532 175.328 -0.328 0.000 1.020 8 H CA 0.499 56.432 56.048 -0.192 0.000 1.243 8 H CB 0.344 30.031 29.762 -0.125 0.000 1.377 8 H HN -0.199 7.381 8.280 -1.166 0.000 0.581 9 G N -0.127 108.361 108.800 -0.520 0.000 2.460 9 G HA2 -0.340 3.037 3.960 -0.972 0.000 0.207 9 G HA3 -0.340 3.465 3.960 -0.259 0.000 0.207 9 G C -2.615 172.079 174.900 -0.344 0.000 1.170 9 G CA -0.589 44.165 45.100 -0.578 0.000 1.151 9 G HN -0.548 7.115 8.290 -0.934 0.066 0.575 10 K N 3.302 123.619 120.400 -0.139 0.000 2.265 10 K HA 0.247 4.551 4.320 -0.028 0.000 0.267 10 K C -0.797 175.760 176.600 -0.071 0.000 0.994 10 K CA -0.911 55.342 56.287 -0.057 0.000 0.860 10 K CB 0.418 32.910 32.500 -0.013 0.000 1.099 10 K HN -0.022 8.160 8.250 -0.114 0.000 0.448 11 I N 1.037 121.563 120.570 -0.073 0.000 2.865 11 I HA 0.317 4.429 4.170 -0.096 0.000 0.302 11 I C -1.892 174.190 176.117 -0.058 0.000 1.140 11 I CA -2.451 58.784 61.300 -0.108 0.000 1.021 11 I CB 3.387 41.244 38.000 -0.238 0.000 1.233 11 I HN 0.150 8.339 8.210 -0.034 0.000 0.427 12 S N 0.473 116.141 115.700 -0.054 0.000 2.596 12 S HA 0.032 4.898 4.470 -0.016 -0.405 0.260 12 S C 1.336 175.921 174.600 -0.024 0.000 1.336 12 S CA -0.453 57.730 58.200 -0.029 0.000 0.993 12 S CB 2.045 65.228 63.200 -0.029 0.000 0.923 12 S HN 0.119 8.390 8.310 -0.065 0.000 0.567 13 R N 3.751 124.247 120.500 -0.008 0.000 2.081 13 R HA -0.320 4.026 4.340 0.010 0.000 0.235 13 R C 2.156 178.450 176.300 -0.010 0.000 1.131 13 R CA 3.718 59.818 56.100 0.000 0.000 0.960 13 R CB 0.135 30.439 30.300 0.006 0.000 0.856 13 R HN 0.831 9.098 8.270 -0.005 0.000 0.436 14 E N -2.241 117.949 120.200 -0.017 0.000 2.153 14 E HA -0.261 4.078 4.350 -0.018 0.000 0.194 14 E C 1.734 178.313 176.600 -0.034 0.000 0.988 14 E CA 3.121 59.507 56.400 -0.023 0.000 0.811 14 E CB -0.321 29.365 29.700 -0.023 0.000 0.746 14 E HN -0.258 8.092 8.360 -0.016 0.000 0.466 15 T N 1.157 115.682 114.554 -0.048 0.000 2.701 15 T HA -0.295 4.014 4.350 -0.069 0.000 0.263 15 T C 1.984 176.638 174.700 -0.077 0.000 1.040 15 T CA 4.536 66.590 62.100 -0.076 0.000 1.147 15 T CB -0.288 68.512 68.868 -0.113 0.000 0.865 15 T HN -0.815 7.263 8.240 -0.045 0.135 0.426 16 G N 0.508 109.273 108.800 -0.059 0.000 2.422 16 G HA2 -0.302 3.638 3.960 -0.034 0.000 0.218 16 G HA3 -0.302 3.671 3.960 0.022 0.000 0.218 16 G C 0.904 175.813 174.900 0.015 0.000 1.146 16 G CA 1.818 46.910 45.100 -0.014 0.000 0.769 16 G HN -0.314 7.944 8.290 -0.052 0.000 0.547 17 E N 1.966 122.169 120.200 0.004 0.000 2.017 17 E HA -0.372 3.991 4.350 0.022 0.000 0.193 17 E C 2.515 179.112 176.600 -0.007 0.000 0.997 17 E CA 3.536 59.938 56.400 0.004 0.000 0.804 17 E CB 0.036 29.731 29.700 -0.009 0.000 0.757 17 E HN -0.337 8.003 8.360 -0.006 0.015 0.448 18 K N -0.953 119.434 120.400 -0.021 0.000 2.211 18 K HA -0.272 4.031 4.320 -0.029 0.000 0.203 18 K C 2.414 178.999 176.600 -0.025 0.000 1.050 18 K CA 2.655 58.925 56.287 -0.028 0.000 0.945 18 K CB -0.484 31.996 32.500 -0.034 0.000 0.732 18 K HN -0.598 7.637 8.250 -0.025 0.000 0.451 19 L N -0.312 120.898 121.223 -0.022 0.000 2.017 19 L HA -0.360 3.964 4.340 -0.027 0.000 0.208 19 L C 2.123 178.996 176.870 0.004 0.000 1.073 19 L CA 3.176 58.007 54.840 -0.016 0.000 0.745 19 L CB 0.014 42.060 42.059 -0.020 0.000 0.894 19 L HN -0.230 7.872 8.230 -0.026 0.113 0.432 20 L N -3.043 118.195 121.223 0.026 0.000 2.240 20 L HA -0.214 4.148 4.340 0.038 0.000 0.211 20 L C 2.622 179.498 176.870 0.010 0.000 1.106 20 L CA 2.098 56.962 54.840 0.040 0.000 0.793 20 L CB 0.063 42.175 42.059 0.090 0.000 0.927 20 L HN -0.681 7.567 8.230 0.031 0.000 0.446 21 L N -1.817 119.403 121.223 -0.005 0.000 2.217 21 L HA -0.345 3.979 4.340 -0.026 0.000 0.211 21 L C 1.290 178.137 176.870 -0.039 0.000 1.107 21 L CA 2.515 57.340 54.840 -0.026 0.000 0.783 21 L CB -0.210 41.829 42.059 -0.033 0.000 0.919 21 L HN -0.421 7.699 8.230 -0.002 0.109 0.442 22 A N -2.025 120.773 122.820 -0.038 0.000 1.873 22 A HA -0.227 4.065 4.320 -0.046 0.000 0.215 22 A C 1.998 179.544 177.584 -0.064 0.000 1.186 22 A CA 3.018 55.027 52.037 -0.047 0.000 0.616 22 A CB -0.422 18.554 19.000 -0.041 0.000 0.823 22 A HN -0.191 7.817 8.150 -0.029 0.125 0.442 23 T N -2.791 111.719 114.554 -0.074 0.000 2.803 23 T HA -0.312 3.954 4.350 -0.140 0.000 0.269 23 T C 1.709 176.328 174.700 -0.135 0.000 1.052 23 T CA 1.508 63.532 62.100 -0.126 0.000 1.136 23 T CB -0.265 68.514 68.868 -0.148 0.000 0.864 23 T HN -0.761 7.446 8.240 -0.055 0.000 0.467 24 G N 2.844 111.587 108.800 -0.095 0.000 2.323 24 G HA2 -0.397 3.516 3.960 -0.078 0.000 0.292 24 G HA3 -0.397 3.510 3.960 -0.088 0.000 0.292 24 G C -1.345 173.491 174.900 -0.107 0.000 1.040 24 G CA 0.664 45.710 45.100 -0.091 0.000 0.942 24 G HN -0.152 7.972 8.290 -0.073 0.121 0.506 25 L N -0.937 120.224 121.223 -0.103 0.000 2.482 25 L HA 0.133 4.421 4.340 -0.086 0.000 0.269 25 L C -1.184 175.667 176.870 -0.033 0.000 0.967 25 L CA -1.331 53.457 54.840 -0.085 0.000 0.851 25 L CB 2.402 44.374 42.059 -0.146 0.000 1.242 25 L HN -0.593 7.586 8.230 -0.084 0.000 0.404 26 D N 4.193 124.532 120.400 -0.102 0.000 2.450 26 D HA -0.141 4.534 4.640 -0.232 -0.174 0.247 26 D C 1.327 177.727 176.300 0.167 0.000 1.162 26 D CA 1.760 55.630 54.000 -0.216 0.000 0.879 26 D CB 0.063 40.474 40.800 -0.648 0.000 1.163 26 D HN 0.226 8.520 8.370 -0.127 0.000 0.472 27 G N 4.551 113.634 108.800 0.472 0.000 2.184 27 G HA2 -0.393 3.899 3.960 0.555 0.000 0.206 27 G HA3 -0.393 3.818 3.960 0.419 0.000 0.206 27 G C -0.332 174.805 174.900 0.394 0.000 0.995 27 G CA -0.220 45.178 45.100 0.497 0.000 0.651 27 G HN -0.003 8.572 8.290 0.475 0.000 0.511 28 S N 2.969 118.867 115.700 0.330 0.000 2.510 28 S HA 0.567 5.493 4.470 0.352 -0.245 0.279 28 S C -0.752 174.050 174.600 0.338 0.000 1.284 28 S CA 0.703 59.080 58.200 0.294 0.000 1.059 28 S CB 0.612 63.901 63.200 0.147 0.000 0.901 28 S HN -0.733 7.683 8.310 0.274 0.058 0.491 29 Y N 2.225 122.632 120.300 0.179 0.000 2.602 29 Y HA 1.209 6.177 4.550 0.193 -0.303 0.342 29 Y C -2.567 173.413 175.900 0.134 0.000 1.029 29 Y CA -3.201 55.000 58.100 0.169 0.000 1.080 29 Y CB 3.554 42.110 38.460 0.160 0.000 1.284 29 Y HN 0.106 8.556 8.280 0.284 0.000 0.485 30 L N -6.605 114.660 121.223 0.069 0.000 2.540 30 L HA 0.380 4.492 4.340 -0.380 0.000 0.256 30 L C -2.302 174.618 176.870 0.084 0.000 1.001 30 L CA -0.571 54.222 54.840 -0.080 0.000 0.843 30 L CB 3.594 45.711 42.059 0.097 0.000 1.436 30 L HN -0.246 8.180 8.230 0.327 0.000 0.410 31 L N 1.104 122.273 121.223 -0.091 0.000 2.295 31 L HA 0.413 4.898 4.340 0.242 0.000 0.281 31 L C -1.132 175.832 176.870 0.156 0.000 1.018 31 L CA -0.818 54.101 54.840 0.130 0.000 0.841 31 L CB -0.006 42.164 42.059 0.184 0.000 1.218 31 L HN 0.152 8.169 8.230 -0.354 0.000 0.424 32 R N 1.909 122.627 120.500 0.364 0.000 2.740 32 R HA 0.707 5.355 4.340 0.275 -0.144 0.282 32 R C -1.493 175.042 176.300 0.392 0.000 0.969 32 R CA -2.642 53.685 56.100 0.379 0.000 0.918 32 R CB 3.356 33.887 30.300 0.385 0.000 1.175 32 R HN -0.004 8.478 8.270 0.354 0.000 0.464 33 D N 1.359 121.934 120.400 0.293 0.000 2.389 33 D HA -0.002 4.835 4.640 0.329 0.000 0.247 33 D C -0.172 176.218 176.300 0.149 0.000 1.128 33 D CA 1.085 55.241 54.000 0.260 0.000 0.884 33 D CB 1.290 42.208 40.800 0.198 0.000 1.194 33 D HN -0.168 8.282 8.370 0.134 0.000 0.441 34 S N 3.649 119.418 115.700 0.115 0.000 2.498 34 S HA -0.099 4.431 4.470 0.101 0.000 0.281 34 S C 0.471 175.105 174.600 0.057 0.000 1.265 34 S CA 0.417 58.669 58.200 0.087 0.000 1.071 34 S CB 0.906 64.152 63.200 0.076 0.000 0.894 34 S HN -0.083 8.285 8.310 0.097 0.000 0.491 35 E N 7.470 127.700 120.200 0.051 0.000 2.416 35 E HA -0.028 4.340 4.350 0.031 0.000 0.189 35 E C 0.035 176.652 176.600 0.029 0.000 1.091 35 E CA 1.098 57.518 56.400 0.034 0.000 0.889 35 E CB -0.189 29.526 29.700 0.026 0.000 1.015 35 E HN 0.628 9.023 8.360 0.057 0.000 0.479 36 S N -1.878 113.842 115.700 0.033 0.000 2.769 36 S HA 0.078 4.562 4.470 0.023 0.000 0.258 36 S C -0.661 173.955 174.600 0.027 0.000 1.080 36 S CA 0.349 58.566 58.200 0.029 0.000 0.943 36 S CB 1.437 64.656 63.200 0.032 0.000 0.893 36 S HN -0.527 7.688 8.310 0.041 0.119 0.490 37 V N 3.943 123.876 119.914 0.031 0.000 2.357 37 V HA 0.421 4.554 4.120 0.021 0.000 0.281 37 V C -2.352 173.749 176.094 0.011 0.000 1.015 37 V CA -3.282 59.033 62.300 0.025 0.000 0.827 37 V CB 1.407 33.252 31.823 0.037 0.000 1.018 37 V HN -0.612 7.601 8.190 0.038 0.000 0.432 38 P HA -0.028 4.386 4.420 -0.011 0.000 0.269 38 P C 1.118 178.397 177.300 -0.036 0.000 1.209 38 P CA 0.477 63.570 63.100 -0.011 0.000 0.776 38 P CB 0.176 31.876 31.700 -0.001 0.000 0.876 39 G N 0.285 109.037 108.800 -0.080 0.000 2.184 39 G HA2 -0.426 3.444 3.960 -0.151 0.000 0.264 39 G HA3 -0.426 3.497 3.960 -0.061 0.000 0.264 39 G C -0.945 173.828 174.900 -0.212 0.000 0.975 39 G CA 0.410 45.435 45.100 -0.125 0.000 0.642 39 G HN 0.563 8.807 8.290 -0.075 0.000 0.536 40 V N 0.743 120.540 119.914 -0.194 0.000 2.495 40 V HA 0.230 4.310 4.120 -0.067 0.000 0.298 40 V C -1.545 174.457 176.094 -0.154 0.000 1.031 40 V CA -0.917 61.313 62.300 -0.116 0.000 0.871 40 V CB 1.884 33.730 31.823 0.039 0.000 0.988 40 V HN -0.831 7.204 8.190 -0.132 0.076 0.432 41 Y N 4.258 124.660 120.300 0.170 0.000 2.392 41 Y HA 0.319 5.003 4.550 0.224 0.000 0.323 41 Y C -0.174 175.839 175.900 0.187 0.000 1.291 41 Y CA -0.999 57.206 58.100 0.173 0.000 1.345 41 Y CB 2.096 40.602 38.460 0.078 0.000 1.320 41 Y HN 0.043 8.521 8.280 0.331 0.000 0.518 42 C N -1.213 118.314 119.300 0.379 0.000 2.522 42 C HA 0.556 5.401 4.460 0.297 -0.207 0.344 42 C C -1.645 173.529 174.990 0.307 0.000 1.104 42 C CA -0.755 58.443 59.018 0.300 0.000 1.317 42 C CB 2.478 30.357 27.740 0.233 0.000 1.896 42 C HN 0.382 8.876 8.230 0.440 0.000 0.443 43 L N 6.907 128.324 121.223 0.324 0.000 2.265 43 L HA 1.004 5.797 4.340 0.345 -0.246 0.288 43 L C -1.542 175.574 176.870 0.410 0.000 1.058 43 L CA -1.045 54.008 54.840 0.355 0.000 0.809 43 L CB 2.401 44.640 42.059 0.299 0.000 1.179 43 L HN 0.529 8.961 8.230 0.336 0.000 0.429 44 C N 7.114 126.635 119.300 0.369 0.000 2.379 44 C HA 0.945 5.861 4.460 0.325 -0.261 0.323 44 C C -0.919 174.299 174.990 0.381 0.000 1.262 44 C CA -3.555 55.660 59.018 0.329 0.000 1.581 44 C CB 1.191 29.065 27.740 0.224 0.000 2.221 44 C HN 0.052 8.496 8.230 0.356 0.000 0.497 45 V N 1.802 121.968 119.914 0.420 0.000 2.448 45 V HA 0.746 5.372 4.120 0.413 -0.258 0.295 45 V C -1.155 175.204 176.094 0.441 0.000 1.025 45 V CA -2.084 60.473 62.300 0.428 0.000 0.859 45 V CB 1.742 33.804 31.823 0.400 0.000 0.988 45 V HN 0.367 8.820 8.190 0.439 0.000 0.431 46 L N 7.822 129.276 121.223 0.384 0.000 2.315 46 L HA 0.102 4.629 4.340 0.312 0.000 0.283 46 L C -2.563 174.567 176.870 0.433 0.000 1.089 46 L CA -0.373 54.663 54.840 0.326 0.000 0.833 46 L CB 0.340 42.501 42.059 0.170 0.000 1.170 46 L HN -0.015 8.421 8.230 0.344 0.000 0.442 47 Y N 6.611 127.075 120.300 0.275 0.000 2.441 47 Y HA 0.614 5.542 4.550 0.127 -0.301 0.334 47 Y C -0.338 175.779 175.900 0.362 0.000 1.061 47 Y CA -0.926 57.333 58.100 0.265 0.000 1.032 47 Y CB 3.368 42.023 38.460 0.325 0.000 1.266 47 Y HN 0.099 8.685 8.280 0.509 0.000 0.441 48 H N 5.080 124.263 119.070 0.188 0.000 2.820 48 H HA -0.332 4.284 4.556 0.100 0.000 0.295 48 H C 0.277 175.673 175.328 0.113 0.000 1.187 48 H CA 1.433 57.600 56.048 0.199 0.000 1.144 48 H CB -1.065 28.912 29.762 0.359 0.000 1.354 48 H HN 1.123 9.259 8.280 -0.240 0.000 0.395 49 G N -4.294 104.546 108.800 0.067 0.000 2.257 49 G HA2 -0.506 3.398 3.960 -0.094 0.000 0.267 49 G HA3 -0.506 3.324 3.960 -0.217 0.000 0.267 49 G C -0.839 173.928 174.900 -0.222 0.000 0.984 49 G CA 0.556 45.584 45.100 -0.120 0.000 0.626 49 G HN 0.474 8.767 8.290 0.042 0.022 0.540 50 Y N 0.667 121.013 120.300 0.076 0.000 2.328 50 Y HA 0.049 4.564 4.550 -0.059 0.000 0.337 50 Y C -1.050 174.822 175.900 -0.047 0.000 1.008 50 Y CA -1.017 57.055 58.100 -0.048 0.000 1.129 50 Y CB 1.172 39.527 38.460 -0.175 0.000 1.185 50 Y HN -0.521 7.726 8.280 0.303 0.216 0.476 51 I N 4.787 125.401 120.570 0.073 0.000 2.347 51 I HA -0.120 4.289 4.170 0.191 -0.125 0.294 51 I C -0.900 175.215 176.117 -0.003 0.000 1.090 51 I CA -0.435 60.920 61.300 0.091 0.000 1.314 51 I CB -0.571 37.474 38.000 0.074 0.000 1.423 51 I HN 0.765 9.008 8.210 0.055 0.000 0.503 52 Y N 10.185 130.537 120.300 0.086 0.000 2.486 52 Y HA -0.014 4.452 4.550 -0.139 0.000 0.348 52 Y C -0.525 175.184 175.900 -0.318 0.000 1.000 52 Y CA 0.220 58.245 58.100 -0.124 0.000 1.253 52 Y CB 0.074 38.498 38.460 -0.059 0.000 1.140 52 Y HN 0.219 8.743 8.280 0.407 0.000 0.526 53 T N 6.432 120.834 114.554 -0.254 0.000 2.837 53 T HA 0.148 4.597 4.350 -0.022 -0.113 0.285 53 T C -1.123 173.350 174.700 -0.378 0.000 0.984 53 T CA 0.294 62.286 62.100 -0.179 0.000 1.049 53 T CB 1.006 69.856 68.868 -0.031 0.000 0.947 53 T HN 0.264 8.372 8.240 -0.220 0.000 0.472 54 Y N 4.508 124.931 120.300 0.205 0.000 2.361 54 Y HA 0.148 4.806 4.550 0.180 0.000 0.337 54 Y C -1.538 174.481 175.900 0.197 0.000 0.965 54 Y CA -1.342 56.877 58.100 0.199 0.000 1.091 54 Y CB 2.820 41.414 38.460 0.223 0.000 1.182 54 Y HN 0.344 8.759 8.280 0.225 0.000 0.450 55 R N 3.451 124.141 120.500 0.315 0.000 2.298 55 R HA 0.127 4.763 4.340 0.253 -0.144 0.310 55 R C -1.138 175.334 176.300 0.287 0.000 1.068 55 R CA 0.429 56.686 56.100 0.261 0.000 0.957 55 R CB 0.663 31.081 30.300 0.196 0.000 1.003 55 R HN 0.552 9.003 8.270 0.302 0.000 0.454 56 V N 5.805 125.904 119.914 0.310 0.000 2.376 56 V HA 0.318 4.626 4.120 0.312 0.000 0.287 56 V C -1.532 174.834 176.094 0.454 0.000 1.015 56 V CA -0.386 62.121 62.300 0.344 0.000 0.834 56 V CB 0.770 32.758 31.823 0.275 0.000 1.001 56 V HN 0.316 8.697 8.190 0.318 0.000 0.428 57 S N 5.758 121.691 115.700 0.389 0.000 2.549 57 S HA 0.466 5.226 4.470 0.484 0.000 0.280 57 S C -1.210 173.469 174.600 0.131 0.000 1.109 57 S CA -1.458 56.933 58.200 0.318 0.000 0.905 57 S CB 3.019 66.316 63.200 0.162 0.000 1.081 57 S HN -0.287 8.217 8.310 0.324 0.000 0.477 58 Q N 3.800 123.424 119.800 -0.294 0.000 2.288 58 Q HA 0.052 4.145 4.340 -0.576 -0.098 0.254 58 Q C 0.563 176.357 176.000 -0.342 0.000 0.932 58 Q CA -0.095 55.268 55.803 -0.733 0.000 0.902 58 Q CB 1.191 28.920 28.738 -1.681 0.000 1.203 58 Q HN 0.397 8.512 8.270 -0.258 0.000 0.415 59 T N 3.445 117.854 114.554 -0.240 0.000 2.766 59 T HA 0.014 4.307 4.350 -0.094 0.000 0.295 59 T C 1.986 176.578 174.700 -0.180 0.000 1.024 59 T CA -0.704 61.309 62.100 -0.146 0.000 1.018 59 T CB 1.172 69.978 68.868 -0.104 0.000 1.002 59 T HN 0.433 8.530 8.240 -0.237 0.000 0.532 60 E N 1.283 121.405 120.200 -0.130 0.000 2.338 60 E HA -0.172 4.106 4.350 -0.120 0.000 0.197 60 E C -0.082 176.441 176.600 -0.128 0.000 1.007 60 E CA 2.531 58.860 56.400 -0.118 0.000 0.849 60 E CB -1.042 28.607 29.700 -0.085 0.000 0.774 60 E HN 0.606 8.903 8.360 -0.105 0.000 0.506 61 T N -1.791 112.670 114.554 -0.154 0.000 3.113 61 T HA -0.047 4.227 4.350 -0.127 0.000 0.256 61 T C 0.966 175.577 174.700 -0.149 0.000 1.131 61 T CA -0.242 61.765 62.100 -0.156 0.000 1.074 61 T CB 0.036 68.780 68.868 -0.207 0.000 0.944 61 T HN -0.624 7.461 8.240 -0.168 0.055 0.516 62 G N 1.749 110.440 108.800 -0.180 0.000 2.175 62 G HA2 -0.358 3.463 3.960 -0.232 0.000 0.244 62 G HA3 -0.358 3.528 3.960 -0.123 0.000 0.244 62 G C -0.731 174.045 174.900 -0.206 0.000 0.982 62 G CA 0.009 44.997 45.100 -0.187 0.000 0.641 62 G HN -0.256 7.732 8.290 -0.202 0.181 0.527 63 S N 0.017 115.610 115.700 -0.179 0.000 2.562 63 S HA 0.185 4.743 4.470 0.026 -0.072 0.275 63 S C -0.430 174.131 174.600 -0.063 0.000 1.281 63 S CA -1.026 57.137 58.200 -0.062 0.000 1.045 63 S CB 1.980 65.148 63.200 -0.054 0.000 0.962 63 S HN -0.814 7.308 8.310 -0.193 0.072 0.503 64 W N 3.519 124.902 121.300 0.140 0.000 2.351 64 W HA 0.059 4.800 4.660 0.135 0.000 0.311 64 W C -0.782 175.879 176.519 0.236 0.000 1.168 64 W CA 0.524 57.971 57.345 0.170 0.000 1.200 64 W CB 1.283 30.829 29.460 0.143 0.000 1.221 64 W HN -0.051 8.274 8.180 0.405 0.098 0.519 65 S N 0.503 116.476 115.700 0.455 0.000 2.636 65 S HA 0.353 5.052 4.470 0.381 0.000 0.268 65 S C -2.531 172.250 174.600 0.302 0.000 1.159 65 S CA -1.065 57.320 58.200 0.309 0.000 0.815 65 S CB 2.847 66.120 63.200 0.122 0.000 1.130 65 S HN -0.259 8.321 8.310 0.451 0.000 0.471 66 A N -1.020 121.964 122.820 0.272 0.000 2.309 66 A HA 0.402 4.967 4.320 0.272 -0.082 0.317 66 A C -0.955 176.747 177.584 0.197 0.000 1.134 66 A CA -1.981 50.220 52.037 0.272 0.000 0.866 66 A CB 2.403 21.621 19.000 0.363 0.000 1.329 66 A HN 0.372 8.679 8.150 0.262 0.000 0.477 67 E N -0.817 119.504 120.200 0.201 0.000 2.398 67 E HA -0.033 4.392 4.350 0.125 0.000 0.263 67 E C -0.993 175.682 176.600 0.126 0.000 1.046 67 E CA 0.662 57.154 56.400 0.153 0.000 0.908 67 E CB 0.805 30.604 29.700 0.165 0.000 0.963 67 E HN -0.025 8.478 8.360 0.238 0.000 0.431 68 T N 4.640 119.245 114.554 0.085 0.000 2.876 68 T HA 0.207 4.592 4.350 0.057 0.000 0.289 68 T C -1.324 173.412 174.700 0.060 0.000 1.014 68 T CA -1.160 60.974 62.100 0.057 0.000 0.986 68 T CB 2.223 71.104 68.868 0.022 0.000 1.021 68 T HN 0.016 8.303 8.240 0.080 0.000 0.458 69 A N 4.416 127.269 122.820 0.055 0.000 2.425 69 A HA 0.195 4.550 4.320 0.059 0.000 0.242 69 A C -1.151 176.459 177.584 0.044 0.000 1.077 69 A CA -1.957 50.111 52.037 0.051 0.000 0.781 69 A CB -0.554 18.472 19.000 0.044 0.000 1.020 69 A HN 0.198 8.376 8.150 0.047 0.000 0.494 70 P HA -0.229 4.216 4.420 0.041 0.000 0.263 70 P C -0.544 176.779 177.300 0.038 0.000 1.345 70 P CA 0.806 63.929 63.100 0.038 0.000 1.119 70 P CB -1.771 29.947 31.700 0.031 0.000 1.363 71 G N 2.757 111.591 108.800 0.056 0.000 2.370 71 G HA2 -0.192 3.815 3.960 0.078 0.000 0.174 71 G HA3 -0.192 3.786 3.960 0.030 0.000 0.174 71 G C -1.457 173.479 174.900 0.062 0.000 1.002 71 G CA -0.279 44.856 45.100 0.058 0.000 0.730 71 G HN -0.002 8.328 8.290 0.067 0.000 0.497 72 V N 1.175 121.139 119.914 0.082 0.000 2.581 72 V HA 0.148 4.257 4.120 -0.019 0.000 0.303 72 V C -0.841 175.385 176.094 0.221 0.000 1.041 72 V CA -1.030 61.310 62.300 0.067 0.000 0.907 72 V CB 1.365 33.191 31.823 0.005 0.000 0.994 72 V HN -0.384 7.851 8.190 0.075 0.000 0.442 73 H N 4.873 123.902 119.070 -0.068 0.000 2.517 73 H HA 0.203 4.710 4.556 -0.082 0.000 0.317 73 H C -0.714 174.531 175.328 -0.138 0.000 1.080 73 H CA -0.781 55.214 56.048 -0.089 0.000 1.301 73 H CB 0.758 30.476 29.762 -0.074 0.000 1.425 73 H HN 0.092 8.392 8.280 0.033 0.000 0.471 74 K N 3.924 124.259 120.400 -0.109 0.000 2.244 74 K HA 0.231 4.455 4.320 -0.160 0.000 0.260 74 K C -0.678 175.626 176.600 -0.494 0.000 0.951 74 K CA -1.375 54.767 56.287 -0.242 0.000 0.826 74 K CB 1.231 33.593 32.500 -0.231 0.000 1.108 74 K HN 0.239 8.402 8.250 -0.146 0.000 0.433 75 R N 3.418 123.655 120.500 -0.438 0.000 2.459 75 R HA 0.049 4.095 4.340 -0.490 0.000 0.281 75 R C -1.060 174.665 176.300 -0.958 0.000 1.050 75 R CA -0.345 55.425 56.100 -0.549 0.000 1.055 75 R CB 0.706 30.839 30.300 -0.277 0.000 1.045 75 R HN 0.116 8.220 8.270 -0.275 0.000 0.495 76 Y N -1.004 118.991 120.300 -0.508 0.000 2.376 76 Y HA 0.049 4.234 4.550 -0.609 0.000 0.325 76 Y C -0.400 175.143 175.900 -0.594 0.000 1.199 76 Y CA -0.517 57.262 58.100 -0.534 0.000 1.206 76 Y CB 1.464 39.794 38.460 -0.216 0.000 1.229 76 Y HN -0.178 7.925 8.280 -0.293 0.000 0.480 77 F N 0.002 120.102 119.950 0.250 0.000 2.712 77 F HA 0.463 5.073 4.527 0.138 0.000 0.367 77 F C -0.102 175.816 175.800 0.196 0.000 1.132 77 F CA -1.793 56.312 58.000 0.176 0.000 1.066 77 F CB 2.658 41.732 39.000 0.123 0.000 1.416 77 F HN 0.453 8.771 8.300 0.030 0.000 0.515 78 R N -0.401 120.331 120.500 0.387 0.000 2.690 78 R HA 0.132 4.657 4.340 0.309 0.000 0.419 78 R C -1.551 174.927 176.300 0.297 0.000 1.090 78 R CA -0.480 55.796 56.100 0.295 0.000 1.064 78 R CB 0.302 30.708 30.300 0.177 0.000 1.391 78 R HN 0.434 8.932 8.270 0.380 0.000 0.586 79 K N -2.772 117.812 120.400 0.306 0.000 2.639 79 K HA 0.020 4.350 4.320 0.016 0.000 0.279 79 K C -1.868 174.441 176.600 -0.485 0.000 0.976 79 K CA -0.458 55.806 56.287 -0.039 0.000 0.861 79 K CB 2.012 34.459 32.500 -0.088 0.000 1.436 79 K HN -0.877 7.622 8.250 0.414 0.000 0.400 80 I N 2.816 122.773 120.570 -1.023 0.000 2.333 80 I HA -0.271 3.099 4.170 -1.333 0.000 0.246 80 I C 1.182 176.876 176.117 -0.705 0.000 1.106 80 I CA 1.974 62.534 61.300 -1.234 0.000 1.411 80 I CB 0.428 37.498 38.000 -1.550 0.000 1.082 80 I HN 0.644 8.330 8.210 -0.874 0.000 0.420 81 K N -1.252 118.834 120.400 -0.523 0.000 2.217 81 K HA -0.179 3.918 4.320 -0.373 0.000 0.202 81 K C 1.814 178.197 176.600 -0.362 0.000 1.051 81 K CA 2.796 58.858 56.287 -0.375 0.000 0.952 81 K CB -1.044 31.296 32.500 -0.266 0.000 0.736 81 K HN 0.081 8.030 8.250 -0.502 0.000 0.453 82 N N -0.448 118.037 118.700 -0.357 0.000 2.272 82 N HA -0.231 4.339 4.740 -0.284 0.000 0.185 82 N C 1.069 176.210 175.510 -0.616 0.000 1.014 82 N CA 2.050 54.884 53.050 -0.361 0.000 0.870 82 N CB -0.638 37.705 38.487 -0.240 0.000 0.975 82 N HN 0.136 8.288 8.380 -0.342 0.023 0.433 83 L N -0.493 120.281 121.223 -0.749 0.000 2.131 83 L HA -0.267 3.023 4.340 -1.749 0.000 0.210 83 L C 1.367 177.689 176.870 -0.914 0.000 1.092 83 L CA 2.891 57.068 54.840 -1.105 0.000 0.759 83 L CB -0.002 41.529 42.059 -0.881 0.000 0.903 83 L HN -0.800 6.931 8.230 -0.597 0.141 0.435 84 I N -1.872 118.337 120.570 -0.601 0.000 2.202 84 I HA -0.623 3.244 4.170 -0.505 0.000 0.242 84 I C 1.824 177.767 176.117 -0.290 0.000 1.091 84 I CA 4.070 65.105 61.300 -0.441 0.000 1.368 84 I CB -0.360 37.449 38.000 -0.319 0.000 1.058 84 I HN -0.332 7.422 8.210 -0.535 0.135 0.410 85 S N -0.525 115.015 115.700 -0.266 0.000 2.399 85 S HA -0.272 4.440 4.470 -0.131 -0.322 0.231 85 S C 1.867 176.381 174.600 -0.143 0.000 1.022 85 S CA 2.823 60.919 58.200 -0.174 0.000 0.983 85 S CB 0.173 63.279 63.200 -0.157 0.000 0.803 85 S HN -0.675 7.451 8.310 -0.306 0.000 0.480 86 A N 0.488 123.176 122.820 -0.221 0.000 2.016 86 A HA -0.013 4.285 4.320 -0.036 0.000 0.217 86 A C 1.608 179.266 177.584 0.122 0.000 1.162 86 A CA 2.377 54.358 52.037 -0.093 0.000 0.662 86 A CB -0.033 18.791 19.000 -0.294 0.000 0.812 86 A HN -0.337 7.566 8.150 -0.384 0.017 0.450 87 F N -2.545 117.257 119.950 -0.248 0.000 2.780 87 F HA -0.035 4.405 4.527 -0.145 0.000 0.299 87 F C 0.719 176.409 175.800 -0.184 0.000 1.146 87 F CA -0.900 56.978 58.000 -0.203 0.000 1.428 87 F CB -0.405 38.440 39.000 -0.258 0.000 1.115 87 F HN -0.366 7.811 8.300 0.009 0.129 0.583 88 Q N -2.339 117.461 119.800 0.000 0.000 2.387 88 Q HA -0.109 4.202 4.340 -0.049 0.000 0.211 88 Q C -0.514 175.461 176.000 -0.042 0.000 0.952 88 Q CA 0.452 56.230 55.803 -0.041 0.000 0.957 88 Q CB -0.408 28.299 28.738 -0.051 0.000 1.002 88 Q HN -0.430 7.660 8.270 -0.008 0.175 0.502 89 K N 0.605 120.974 120.400 -0.050 0.000 2.281 89 K HA 0.369 4.664 4.320 -0.041 0.000 0.272 89 K C -2.359 174.191 176.600 -0.083 0.000 1.048 89 K CA -2.949 53.304 56.287 -0.055 0.000 0.898 89 K CB 0.145 32.619 32.500 -0.043 0.000 1.128 89 K HN -0.608 7.477 8.250 -0.050 0.136 0.460 90 P HA -0.050 4.317 4.420 -0.088 0.000 0.265 90 P C -0.115 177.135 177.300 -0.083 0.000 1.193 90 P CA 0.827 63.884 63.100 -0.072 0.000 0.765 90 P CB 0.120 31.795 31.700 -0.042 0.000 0.823 91 D N -0.543 119.795 120.400 -0.104 0.000 2.983 91 D HA -0.376 4.193 4.640 -0.119 0.000 0.225 91 D C -0.836 175.397 176.300 -0.113 0.000 1.174 91 D CA 1.963 55.901 54.000 -0.104 0.000 0.831 91 D CB -0.901 39.856 40.800 -0.071 0.000 1.104 91 D HN 0.453 8.753 8.370 -0.118 0.000 0.421 92 Q N -4.358 115.360 119.800 -0.137 0.000 1.989 92 Q HA 0.129 4.391 4.340 -0.130 0.000 0.215 92 Q C -1.421 174.458 176.000 -0.202 0.000 0.809 92 Q CA -0.339 55.383 55.803 -0.135 0.000 1.024 92 Q CB 1.546 30.234 28.738 -0.083 0.000 1.236 92 Q HN -0.239 7.892 8.270 -0.151 0.048 0.429 93 G N -0.975 107.642 108.800 -0.305 0.000 2.607 93 G HA2 0.418 3.999 3.960 -0.632 0.000 0.162 93 G HA3 0.418 4.069 3.960 -0.515 0.000 0.162 93 G C -1.481 172.995 174.900 -0.706 0.000 1.583 93 G CA 0.115 44.880 45.100 -0.559 0.000 0.779 93 G HN -0.295 7.833 8.290 -0.270 0.000 0.747 94 I N -3.067 117.155 120.570 -0.580 0.000 3.580 94 I HA 0.444 4.266 4.170 -0.580 0.000 0.296 94 I C 0.085 175.970 176.117 -0.387 0.000 1.146 94 I CA -2.019 58.944 61.300 -0.561 0.000 1.051 94 I CB 2.211 39.809 38.000 -0.671 0.000 1.364 94 I HN -0.390 7.548 8.210 -0.454 0.000 0.482 95 V N -0.191 119.506 119.914 -0.362 0.000 2.688 95 V HA -0.251 3.670 4.120 -0.332 0.000 0.256 95 V C -0.051 175.768 176.094 -0.459 0.000 1.084 95 V CA 2.422 64.491 62.300 -0.384 0.000 1.103 95 V CB 0.732 32.249 31.823 -0.510 0.000 0.688 95 V HN 0.033 8.003 8.190 -0.367 0.000 0.480 96 I N -5.010 115.325 120.570 -0.391 0.000 2.735 96 I HA 0.217 4.210 4.170 -0.296 0.000 0.287 96 I C -2.893 173.117 176.117 -0.178 0.000 1.452 96 I CA -3.443 57.650 61.300 -0.346 0.000 1.061 96 I CB 2.979 40.620 38.000 -0.598 0.000 1.383 96 I HN -0.618 7.336 8.210 -0.327 0.059 0.425 97 P HA 0.109 4.701 4.420 -0.106 -0.235 0.264 97 P C -0.466 176.813 177.300 -0.034 0.000 1.229 97 P CA -0.781 62.270 63.100 -0.082 0.000 0.780 97 P CB -0.066 31.597 31.700 -0.063 0.000 0.808 98 L N 2.656 123.833 121.223 -0.077 0.000 2.693 98 L HA -0.438 3.918 4.340 0.025 0.000 0.292 98 L C 0.504 177.397 176.870 0.038 0.000 1.243 98 L CA 1.389 56.169 54.840 -0.098 0.000 0.903 98 L CB -0.917 40.799 42.059 -0.571 0.000 1.160 98 L HN 0.123 8.293 8.230 -0.101 0.000 0.496 99 Q N 3.412 123.328 119.800 0.193 0.000 2.546 99 Q HA 0.153 4.534 4.340 0.068 0.000 0.226 99 Q C -0.723 175.367 176.000 0.150 0.000 0.769 99 Q CA 0.577 56.466 55.803 0.144 0.000 0.954 99 Q CB 3.287 32.110 28.738 0.141 0.000 1.319 99 Q HN -0.060 8.399 8.270 0.316 0.000 0.534 100 Y N 1.882 122.307 120.300 0.207 0.000 2.464 100 Y HA 0.424 5.030 4.550 0.094 0.000 0.326 100 Y C -2.422 173.513 175.900 0.059 0.000 0.969 100 Y CA -3.229 54.945 58.100 0.123 0.000 1.270 100 Y CB 1.421 39.930 38.460 0.081 0.000 1.103 100 Y HN -0.690 7.844 8.280 0.422 0.000 0.491 101 P HA 0.199 4.217 4.420 -0.912 -0.145 0.276 101 P C -0.963 176.266 177.300 -0.119 0.000 1.230 101 P CA -0.651 62.273 63.100 -0.295 0.000 0.776 101 P CB 0.952 32.521 31.700 -0.218 0.000 0.888 102 V N 5.298 125.078 119.914 -0.223 0.000 2.220 102 V HA 0.179 4.291 4.120 -0.014 0.000 0.265 102 V C -1.415 174.645 176.094 -0.056 0.000 1.078 102 V CA -1.096 61.163 62.300 -0.069 0.000 0.872 102 V CB -1.245 30.569 31.823 -0.015 0.000 1.121 102 V HN 0.494 8.420 8.190 -0.440 0.000 0.460 103 E N 4.697 124.867 120.200 -0.050 0.000 2.319 103 E HA 0.142 4.450 4.350 -0.069 0.000 0.268 103 E C -0.449 176.172 176.600 0.035 0.000 1.050 103 E CA -1.097 55.285 56.400 -0.031 0.000 0.878 103 E CB 1.347 31.019 29.700 -0.046 0.000 1.066 103 E HN -0.346 7.990 8.360 -0.039 0.000 0.406 104 K N 3.397 123.838 120.400 0.067 0.000 2.229 104 K HA 0.030 4.378 4.320 0.046 0.000 0.247 104 K C -0.774 175.844 176.600 0.029 0.000 1.117 104 K CA -0.323 56.000 56.287 0.060 0.000 1.036 104 K CB -1.282 31.269 32.500 0.084 0.000 1.654 104 K HN 0.495 8.784 8.250 0.064 0.000 0.405 105 K N 1.969 122.379 120.400 0.018 0.000 3.114 105 K HA 0.172 4.498 4.320 0.011 0.000 0.265 105 K C -0.731 175.875 176.600 0.009 0.000 2.535 105 K CA 0.026 56.320 56.287 0.012 0.000 1.519 105 K CB 1.771 34.277 32.500 0.011 0.000 2.789 105 K HN -0.205 8.056 8.250 0.018 0.000 0.450 106 S N 2.087 117.793 115.700 0.011 0.000 2.513 106 S HA 0.287 4.762 4.470 0.010 0.000 0.299 106 S C -0.328 174.284 174.600 0.019 0.000 1.087 106 S CA -0.444 57.763 58.200 0.012 0.000 1.012 106 S CB 2.188 65.395 63.200 0.011 0.000 1.044 106 S HN -0.058 8.559 8.310 0.011 -0.301 0.485 107 S N 0.000 115.711 115.700 0.019 0.000 2.498 107 S HA 0.000 4.487 4.470 0.028 0.000 0.327 107 S CA 0.000 58.216 58.200 0.026 0.000 1.107 107 S CB 0.000 63.207 63.200 0.012 0.000 0.593 107 S HN 0.000 8.318 8.310 0.014 0.000 0.517