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 2kb1_1_D DATA FIRST_RESID 1 DATA SEQUENCE SADHEREAQK AEEELQKVLE EASKKAVEAE RGAPGAALIS YPDAIWWSVE DATA SEQUENCE TATTVGYGDR YPVTEEGRKV AEQVMKAGIE VFALVTAALA TDFVRREEER DATA SEQUENCE RGH 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 S HA 0.000 4.485 4.470 0.025 0.000 0.327 1 S C 0.000 174.628 174.600 0.047 0.000 1.055 1 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1 S CB 0.000 63.209 63.200 0.015 0.000 0.593 2 A N 1.823 124.689 122.820 0.076 0.000 1.442 2 A HA -0.215 4.250 4.320 0.242 0.000 0.185 2 A C -0.153 177.494 177.584 0.105 0.000 1.221 2 A CA 0.007 52.154 52.037 0.183 0.000 0.594 2 A CB 0.240 19.362 19.000 0.204 0.000 1.144 2 A HN -0.193 7.994 8.150 0.062 0.000 0.160 3 D N 2.067 122.418 120.400 -0.081 0.000 2.264 3 D HA -0.261 4.321 4.640 -0.097 0.000 0.208 3 D C 1.133 177.304 176.300 -0.214 0.000 0.966 3 D CA 2.113 55.994 54.000 -0.199 0.000 0.864 3 D CB 0.187 40.812 40.800 -0.291 0.000 0.933 3 D HN 0.605 8.901 8.370 -0.122 0.000 0.499 4 H N -2.307 116.751 119.070 -0.019 0.000 2.357 4 H HA -0.172 4.374 4.556 -0.017 0.000 0.301 4 H C 2.550 177.870 175.328 -0.015 0.000 1.082 4 H CA 2.942 58.979 56.048 -0.018 0.000 1.342 4 H CB -0.457 29.291 29.762 -0.022 0.000 1.389 4 H HN 0.188 8.237 8.280 -0.319 0.040 0.511 5 E N -0.001 120.285 120.200 0.142 0.000 2.106 5 E HA -0.338 4.050 4.350 0.065 0.000 0.192 5 E C 2.454 179.071 176.600 0.029 0.000 0.984 5 E CA 2.950 59.391 56.400 0.070 0.000 0.806 5 E CB -0.472 29.263 29.700 0.058 0.000 0.750 5 E HN -0.415 8.065 8.360 0.201 0.000 0.458 6 R N -1.605 118.903 120.500 0.013 0.000 2.081 6 R HA -0.321 4.015 4.340 -0.007 0.000 0.235 6 R C 2.406 178.695 176.300 -0.018 0.000 1.131 6 R CA 3.745 59.839 56.100 -0.009 0.000 0.960 6 R CB -0.069 30.217 30.300 -0.023 0.000 0.856 6 R HN -0.636 7.564 8.270 0.018 0.080 0.436 7 E N -0.190 119.997 120.200 -0.021 0.000 2.072 7 E HA -0.262 4.069 4.350 -0.032 0.000 0.191 7 E C 2.064 178.651 176.600 -0.021 0.000 0.985 7 E CA 2.814 59.199 56.400 -0.025 0.000 0.801 7 E CB -0.022 29.661 29.700 -0.028 0.000 0.750 7 E HN -0.450 7.897 8.360 -0.023 0.000 0.452 8 A N -0.390 122.429 122.820 -0.003 0.000 1.898 8 A HA -0.323 3.983 4.320 -0.022 0.000 0.216 8 A C 1.795 179.355 177.584 -0.039 0.000 1.181 8 A CA 3.099 55.129 52.037 -0.011 0.000 0.620 8 A CB -0.580 18.434 19.000 0.023 0.000 0.819 8 A HN 0.108 8.268 8.150 0.016 0.000 0.442 9 Q N -1.539 118.247 119.800 -0.023 0.000 2.124 9 Q HA -0.312 4.006 4.340 -0.037 0.000 0.202 9 Q C 2.149 178.118 176.000 -0.051 0.000 0.977 9 Q CA 3.026 58.809 55.803 -0.032 0.000 0.850 9 Q CB -0.086 28.644 28.738 -0.014 0.000 0.901 9 Q HN 0.445 8.588 8.270 -0.007 0.123 0.429 10 K N -0.068 120.305 120.400 -0.045 0.000 2.097 10 K HA -0.304 3.991 4.320 -0.042 0.000 0.206 10 K C 1.922 178.480 176.600 -0.070 0.000 1.049 10 K CA 3.037 59.295 56.287 -0.048 0.000 0.933 10 K CB -0.125 32.352 32.500 -0.038 0.000 0.717 10 K HN -0.277 7.941 8.250 -0.035 0.011 0.442 11 A N -1.600 121.167 122.820 -0.088 0.000 1.940 11 A HA -0.242 4.020 4.320 -0.097 0.000 0.219 11 A C 2.079 179.555 177.584 -0.181 0.000 1.176 11 A CA 3.081 55.044 52.037 -0.123 0.000 0.631 11 A CB -0.783 18.137 19.000 -0.134 0.000 0.814 11 A HN -0.444 7.567 8.150 -0.076 0.094 0.446 12 E N -3.026 117.053 120.200 -0.203 0.000 2.150 12 E HA -0.313 3.811 4.350 -0.377 0.000 0.193 12 E C 2.203 178.718 176.600 -0.142 0.000 0.985 12 E CA 2.897 59.152 56.400 -0.241 0.000 0.814 12 E CB -0.635 28.950 29.700 -0.191 0.000 0.752 12 E HN -0.348 7.803 8.360 -0.164 0.111 0.466 13 E N 0.493 120.637 120.200 -0.094 0.000 2.077 13 E HA -0.325 3.997 4.350 -0.048 0.000 0.193 13 E C 1.983 178.550 176.600 -0.054 0.000 0.989 13 E CA 2.821 59.186 56.400 -0.058 0.000 0.800 13 E CB -0.179 29.497 29.700 -0.041 0.000 0.746 13 E HN -0.667 7.516 8.360 -0.091 0.122 0.452 14 E N -0.695 119.466 120.200 -0.065 0.000 2.150 14 E HA -0.279 4.051 4.350 -0.034 0.000 0.193 14 E C 2.235 178.802 176.600 -0.054 0.000 0.985 14 E CA 2.480 58.850 56.400 -0.051 0.000 0.814 14 E CB -0.049 29.619 29.700 -0.054 0.000 0.752 14 E HN -0.824 7.490 8.360 -0.078 0.000 0.466 15 L N -0.078 121.092 121.223 -0.089 0.000 2.046 15 L HA -0.385 3.915 4.340 -0.067 0.000 0.208 15 L C 1.740 178.585 176.870 -0.041 0.000 1.077 15 L CA 3.293 58.083 54.840 -0.083 0.000 0.747 15 L CB -0.251 41.717 42.059 -0.152 0.000 0.896 15 L HN -0.667 7.363 8.230 -0.120 0.128 0.432 16 Q N -2.203 117.575 119.800 -0.037 0.000 2.124 16 Q HA -0.428 3.910 4.340 -0.004 0.000 0.202 16 Q C 2.350 178.356 176.000 0.010 0.000 0.977 16 Q CA 3.461 59.259 55.803 -0.008 0.000 0.850 16 Q CB -0.385 28.350 28.738 -0.006 0.000 0.901 16 Q HN -0.537 7.701 8.270 -0.053 0.000 0.429 17 K N 0.533 120.935 120.400 0.003 0.000 2.057 17 K HA -0.271 4.064 4.320 0.024 0.000 0.207 17 K C 2.316 178.932 176.600 0.026 0.000 1.049 17 K CA 3.174 59.471 56.287 0.016 0.000 0.931 17 K CB -0.187 32.316 32.500 0.006 0.000 0.714 17 K HN -0.789 7.375 8.250 -0.010 0.080 0.440 18 V N -0.068 119.856 119.914 0.017 0.000 2.343 18 V HA -0.511 3.629 4.120 0.033 0.000 0.247 18 V C 1.873 177.997 176.094 0.049 0.000 1.051 18 V CA 4.131 66.448 62.300 0.028 0.000 1.036 18 V CB -0.043 31.788 31.823 0.015 0.000 0.654 18 V HN -0.509 7.682 8.190 0.002 0.000 0.451 19 L N -0.455 120.794 121.223 0.042 0.000 2.046 19 L HA -0.361 4.020 4.340 0.069 0.000 0.208 19 L C 2.747 179.680 176.870 0.105 0.000 1.077 19 L CA 3.151 58.030 54.840 0.065 0.000 0.747 19 L CB -0.614 41.469 42.059 0.040 0.000 0.896 19 L HN -0.445 7.799 8.230 0.024 0.000 0.432 20 E N -0.586 119.668 120.200 0.089 0.000 2.051 20 E HA -0.364 4.062 4.350 0.126 0.000 0.192 20 E C 2.936 179.600 176.600 0.106 0.000 0.991 20 E CA 3.254 59.716 56.400 0.103 0.000 0.799 20 E CB -0.216 29.532 29.700 0.080 0.000 0.748 20 E HN -0.454 7.947 8.360 0.067 0.000 0.449 21 E N -1.354 118.896 120.200 0.084 0.000 2.072 21 E HA -0.283 4.111 4.350 0.072 0.000 0.191 21 E C 2.453 179.111 176.600 0.096 0.000 0.985 21 E CA 2.301 58.747 56.400 0.076 0.000 0.801 21 E CB -0.320 29.413 29.700 0.056 0.000 0.750 21 E HN -0.471 7.931 8.360 0.070 0.000 0.452 22 A N -0.531 122.357 122.820 0.114 0.000 1.930 22 A HA -0.218 4.181 4.320 0.133 0.000 0.217 22 A C 2.144 179.855 177.584 0.211 0.000 1.175 22 A CA 3.104 55.234 52.037 0.155 0.000 0.627 22 A CB -0.739 18.360 19.000 0.166 0.000 0.815 22 A HN 0.711 8.799 8.150 0.101 0.123 0.443 23 S N -1.196 114.637 115.700 0.223 0.000 2.370 23 S HA -0.395 4.289 4.470 0.357 0.000 0.226 23 S C 1.952 176.666 174.600 0.191 0.000 1.033 23 S CA 3.229 61.585 58.200 0.261 0.000 1.011 23 S CB -0.492 62.857 63.200 0.249 0.000 0.852 23 S HN 0.368 8.666 8.310 0.188 0.125 0.457 24 K N 1.600 122.092 120.400 0.152 0.000 2.148 24 K HA -0.219 4.169 4.320 0.114 0.000 0.204 24 K C 2.368 178.999 176.600 0.053 0.000 1.050 24 K CA 2.606 58.952 56.287 0.098 0.000 0.942 24 K CB -0.145 32.395 32.500 0.067 0.000 0.724 24 K HN -0.727 7.612 8.250 0.149 0.000 0.446 25 K N -1.004 119.435 120.400 0.065 0.000 2.116 25 K HA -0.107 4.223 4.320 0.017 0.000 0.203 25 K C 2.271 178.880 176.600 0.014 0.000 1.052 25 K CA 2.991 59.301 56.287 0.039 0.000 0.952 25 K CB -0.012 32.522 32.500 0.056 0.000 0.729 25 K HN -0.683 7.502 8.250 0.094 0.122 0.446 26 A N 1.637 124.474 122.820 0.029 0.000 1.883 26 A HA -0.205 4.043 4.320 -0.121 0.000 0.217 26 A C 2.002 179.489 177.584 -0.162 0.000 1.186 26 A CA 3.179 55.149 52.037 -0.111 0.000 0.624 26 A CB -0.566 18.308 19.000 -0.210 0.000 0.822 26 A HN 0.563 8.588 8.150 0.100 0.185 0.444 27 V N -0.638 119.228 119.914 -0.081 0.000 2.295 27 V HA -0.395 3.815 4.120 -0.122 -0.163 0.246 27 V C 1.458 177.510 176.094 -0.070 0.000 1.049 27 V CA 4.176 66.434 62.300 -0.070 0.000 1.024 27 V CB 0.201 32.038 31.823 0.024 0.000 0.648 27 V HN -0.430 7.754 8.190 -0.010 0.000 0.447 28 E N -0.605 119.565 120.200 -0.051 0.000 2.072 28 E HA -0.377 3.940 4.350 -0.056 0.000 0.191 28 E C 0.971 177.539 176.600 -0.053 0.000 0.985 28 E CA 2.777 59.147 56.400 -0.050 0.000 0.801 28 E CB 0.152 29.829 29.700 -0.039 0.000 0.750 28 E HN -0.718 7.623 8.360 -0.032 0.000 0.452 29 A N -2.377 120.411 122.820 -0.055 0.000 1.902 29 A HA -0.207 4.091 4.320 -0.037 0.000 0.217 29 A C 2.267 179.805 177.584 -0.077 0.000 1.181 29 A CA 2.689 54.694 52.037 -0.053 0.000 0.623 29 A CB -0.034 18.940 19.000 -0.044 0.000 0.818 29 A HN 0.236 8.228 8.150 -0.051 0.128 0.443 30 E N -1.151 118.978 120.200 -0.118 0.000 2.153 30 E HA -0.228 4.038 4.350 -0.140 0.000 0.194 30 E C 0.642 177.182 176.600 -0.101 0.000 0.988 30 E CA 1.624 57.939 56.400 -0.141 0.000 0.811 30 E CB 0.490 30.065 29.700 -0.208 0.000 0.746 30 E HN -0.023 8.152 8.360 -0.133 0.106 0.466 31 R N -0.958 119.494 120.500 -0.081 0.000 2.442 31 R HA -0.238 4.064 4.340 -0.063 0.000 0.291 31 R C 0.347 176.618 176.300 -0.048 0.000 1.069 31 R CA 1.557 57.620 56.100 -0.062 0.000 1.022 31 R CB -0.146 30.121 30.300 -0.054 0.000 0.976 31 R HN -0.703 7.403 8.270 -0.082 0.115 0.443 32 G N 2.026 110.802 108.800 -0.041 0.000 2.213 32 G HA2 -0.310 3.635 3.960 -0.026 0.000 0.236 32 G HA3 -0.310 3.633 3.960 -0.028 0.000 0.236 32 G C -1.084 173.799 174.900 -0.027 0.000 0.991 32 G CA -0.389 44.693 45.100 -0.030 0.000 0.629 32 G HN 0.198 8.462 8.290 -0.043 0.000 0.517 33 A N 2.174 124.972 122.820 -0.036 0.000 2.304 33 A HA 0.492 4.984 4.320 -0.019 -0.184 0.301 33 A C -2.433 175.135 177.584 -0.026 0.000 1.132 33 A CA -2.607 49.413 52.037 -0.030 0.000 0.819 33 A CB 0.522 19.498 19.000 -0.041 0.000 1.094 33 A HN -0.520 7.520 8.150 -0.047 0.082 0.492 34 P HA 0.004 4.421 4.420 -0.006 0.000 0.276 34 P C 0.048 177.351 177.300 0.004 0.000 1.230 34 P CA 0.430 63.529 63.100 -0.002 0.000 0.776 34 P CB 0.304 32.010 31.700 0.009 0.000 0.888 35 G N 1.773 110.576 108.800 0.005 0.000 2.198 35 G HA2 -0.368 3.605 3.960 0.021 0.000 0.260 35 G HA3 -0.368 3.626 3.960 0.056 0.000 0.260 35 G C -0.471 174.408 174.900 -0.035 0.000 1.025 35 G CA 0.022 45.133 45.100 0.019 0.000 0.769 35 G HN 0.246 8.536 8.290 0.001 0.000 0.507 36 A N -1.794 120.984 122.820 -0.070 0.000 2.565 36 A HA -0.213 4.136 4.320 -0.177 -0.135 0.237 36 A C -0.484 176.994 177.584 -0.177 0.000 1.053 36 A CA 0.764 52.719 52.037 -0.137 0.000 0.755 36 A CB 0.348 19.283 19.000 -0.107 0.000 0.980 36 A HN -0.590 7.504 8.150 -0.048 0.028 0.506 37 A N 3.739 126.377 122.820 -0.304 0.000 2.066 37 A HA 0.196 4.407 4.320 -0.181 0.000 0.198 37 A C -1.081 176.350 177.584 -0.254 0.000 1.405 37 A CA 0.394 52.250 52.037 -0.301 0.000 0.973 37 A CB 1.722 20.388 19.000 -0.557 0.000 1.026 37 A HN 0.463 8.650 8.150 -0.370 -0.259 0.474 38 L N 1.547 122.580 121.223 -0.316 0.000 2.449 38 L HA 0.279 4.483 4.340 -0.226 0.000 0.255 38 L C -0.959 175.792 176.870 -0.199 0.000 1.167 38 L CA -1.040 53.624 54.840 -0.293 0.000 1.090 38 L CB -0.646 41.107 42.059 -0.510 0.000 1.385 38 L HN -0.771 7.438 8.230 -0.371 -0.201 0.411 39 I N -3.422 117.074 120.570 -0.124 0.000 3.956 39 I HA 0.235 4.356 4.170 -0.083 0.000 0.333 39 I C -0.451 175.649 176.117 -0.028 0.000 1.302 39 I CA -0.821 60.434 61.300 -0.075 0.000 1.122 39 I CB 0.564 38.528 38.000 -0.060 0.000 1.013 39 I HN -0.741 7.363 8.210 -0.113 0.038 0.405 40 S N 1.416 117.101 115.700 -0.025 0.000 2.580 40 S HA -0.169 4.316 4.470 0.026 0.000 0.274 40 S C -0.784 173.866 174.600 0.084 0.000 1.329 40 S CA 0.335 58.545 58.200 0.017 0.000 1.036 40 S CB 1.730 64.929 63.200 -0.003 0.000 0.919 40 S HN -0.645 7.571 8.310 -0.056 0.060 0.515 41 Y N 4.101 124.383 120.300 -0.030 0.000 2.333 41 Y HA 0.286 4.829 4.550 -0.013 0.000 0.287 41 Y C -0.098 175.798 175.900 -0.007 0.000 1.149 41 Y CA 1.252 59.342 58.100 -0.018 0.000 1.193 41 Y CB -1.738 36.709 38.460 -0.022 0.000 1.175 41 Y HN 0.294 8.649 8.280 0.124 0.000 0.518 42 P HA -0.109 3.718 4.420 -0.988 0.000 0.218 42 P C 0.061 177.150 177.300 -0.352 0.000 1.148 42 P CA 2.321 65.009 63.100 -0.687 0.000 0.822 42 P CB -0.842 30.562 31.700 -0.492 0.000 0.784 43 D N -3.748 116.536 120.400 -0.194 0.000 2.339 43 D HA 0.060 4.601 4.640 -0.166 0.000 0.217 43 D C 0.684 177.066 176.300 0.137 0.000 1.050 43 D CA 0.504 54.465 54.000 -0.066 0.000 0.856 43 D CB -0.848 39.926 40.800 -0.043 0.000 0.922 43 D HN 0.198 8.444 8.370 -0.165 0.025 0.518 44 A N 0.366 123.254 122.820 0.113 0.000 1.933 44 A HA -0.243 4.195 4.320 0.197 0.000 0.218 44 A C 1.268 179.075 177.584 0.373 0.000 1.175 44 A CA 3.256 55.424 52.037 0.219 0.000 0.628 44 A CB -0.161 18.956 19.000 0.194 0.000 0.814 44 A HN -0.078 7.870 8.150 0.017 0.212 0.444 45 I N -2.791 117.964 120.570 0.308 0.000 2.315 45 I HA -0.411 3.949 4.170 0.317 0.000 0.248 45 I C 0.660 177.042 176.117 0.443 0.000 1.117 45 I CA 2.512 64.023 61.300 0.352 0.000 1.404 45 I CB 0.026 38.210 38.000 0.307 0.000 1.071 45 I HN -0.449 7.869 8.210 0.197 0.010 0.419 46 W N -1.570 119.785 121.300 0.092 0.000 2.335 46 W HA -0.465 4.206 4.660 0.019 0.000 0.311 46 W C 1.801 178.378 176.519 0.097 0.000 1.213 46 W CA 2.196 59.578 57.345 0.063 0.000 1.274 46 W CB 0.114 29.602 29.460 0.046 0.000 1.148 46 W HN -0.417 8.042 8.180 0.613 0.089 0.498 47 W N -1.269 120.150 121.300 0.199 0.000 2.388 47 W HA -0.468 4.237 4.660 0.076 0.000 0.294 47 W C 1.412 177.969 176.519 0.063 0.000 1.212 47 W CA 3.343 60.748 57.345 0.100 0.000 1.271 47 W CB -0.197 29.320 29.460 0.094 0.000 1.126 47 W HN -0.310 8.233 8.180 0.605 0.000 0.535 48 S N -0.330 115.413 115.700 0.071 0.000 2.383 48 S HA -0.360 3.403 4.470 -1.178 0.000 0.227 48 S C 2.010 176.411 174.600 -0.332 0.000 1.026 48 S CA 3.692 61.687 58.200 -0.342 0.000 0.981 48 S CB -0.334 62.962 63.200 0.159 0.000 0.818 48 S HN -0.474 8.057 8.310 0.522 0.092 0.472 49 V N 1.257 121.055 119.914 -0.194 0.000 2.295 49 V HA -0.494 3.529 4.120 -0.161 0.000 0.246 49 V C 1.659 177.594 176.094 -0.266 0.000 1.049 49 V CA 4.361 66.527 62.300 -0.224 0.000 1.024 49 V CB -0.315 31.313 31.823 -0.325 0.000 0.648 49 V HN 0.330 8.267 8.190 -0.081 0.204 0.447 50 E N -2.792 117.217 120.200 -0.317 0.000 2.204 50 E HA -0.209 4.011 4.350 -0.217 0.000 0.194 50 E C 2.320 178.744 176.600 -0.294 0.000 0.989 50 E CA 2.333 58.571 56.400 -0.269 0.000 0.824 50 E CB -0.674 28.890 29.700 -0.227 0.000 0.756 50 E HN -0.685 7.480 8.360 -0.325 0.000 0.477 51 T N 2.762 117.017 114.554 -0.498 0.000 2.746 51 T HA -0.355 3.761 4.350 -0.390 0.000 0.267 51 T C 2.140 176.689 174.700 -0.252 0.000 1.039 51 T CA 4.282 66.085 62.100 -0.495 0.000 1.142 51 T CB -0.436 67.874 68.868 -0.930 0.000 0.866 51 T HN -0.497 7.235 8.240 -0.645 0.121 0.444 52 A N 0.292 122.990 122.820 -0.203 0.000 1.972 52 A HA -0.075 4.217 4.320 -0.047 0.000 0.219 52 A C 1.048 178.627 177.584 -0.007 0.000 1.169 52 A CA 2.539 54.537 52.037 -0.065 0.000 0.635 52 A CB -0.619 18.365 19.000 -0.026 0.000 0.810 52 A HN -0.269 7.725 8.150 -0.260 0.000 0.446 53 T N -5.018 109.496 114.554 -0.066 0.000 3.194 53 T HA -0.189 4.113 4.350 -0.080 0.000 0.251 53 T C -0.077 174.571 174.700 -0.086 0.000 1.132 53 T CA -0.157 61.893 62.100 -0.083 0.000 1.028 53 T CB -0.869 67.932 68.868 -0.111 0.000 0.976 53 T HN -0.673 7.368 8.240 -0.119 0.127 0.535 54 T N 0.503 115.015 114.554 -0.070 0.000 3.110 54 T HA -0.437 3.938 4.350 -0.052 -0.056 0.445 54 T C -0.511 174.161 174.700 -0.046 0.000 0.772 54 T CA 1.264 63.333 62.100 -0.052 0.000 2.271 54 T CB -1.445 67.403 68.868 -0.033 0.000 1.657 54 T HN -0.248 7.717 8.240 -0.076 0.230 0.594 55 V N -0.331 119.560 119.914 -0.039 0.000 3.154 55 V HA 0.304 4.414 4.120 -0.016 0.000 0.221 55 V C 1.403 177.514 176.094 0.027 0.000 1.504 55 V CA 0.079 62.376 62.300 -0.004 0.000 1.243 55 V CB 0.949 32.790 31.823 0.030 0.000 1.115 55 V HN -0.517 7.637 8.190 -0.060 0.000 0.481 56 G N 0.436 109.250 108.800 0.024 0.000 2.562 56 G HA2 -0.492 3.485 3.960 0.027 0.000 0.241 56 G HA3 -0.492 3.523 3.960 0.091 0.000 0.241 56 G C 0.124 175.141 174.900 0.195 0.000 1.120 56 G CA 1.738 46.885 45.100 0.077 0.000 0.673 56 G HN -0.453 7.817 8.290 -0.033 0.000 0.519 57 Y N 0.386 120.685 120.300 -0.002 0.000 2.728 57 Y HA -0.587 3.960 4.550 -0.005 0.000 0.481 57 Y C -0.122 175.800 175.900 0.037 0.000 1.108 57 Y CA 3.270 61.374 58.100 0.008 0.000 2.921 57 Y CB -0.538 37.923 38.460 0.002 0.000 1.016 57 Y HN 0.208 8.397 8.280 0.106 0.154 0.580 58 G N -2.187 106.778 108.800 0.275 0.000 2.925 58 G HA2 -0.189 3.873 3.960 0.171 0.000 0.224 58 G HA3 -0.189 3.854 3.960 0.139 0.000 0.224 58 G C -0.540 174.507 174.900 0.245 0.000 1.015 58 G CA -0.313 44.907 45.100 0.200 0.000 1.026 58 G HN -0.069 8.372 8.290 0.339 0.052 0.608 59 D N 0.995 121.564 120.400 0.281 0.000 2.214 59 D HA 0.096 4.867 4.640 0.218 0.000 0.217 59 D C 0.541 177.003 176.300 0.269 0.000 0.973 59 D CA 1.348 55.501 54.000 0.255 0.000 0.880 59 D CB 0.900 41.849 40.800 0.248 0.000 1.031 59 D HN -0.271 8.278 8.370 0.299 0.000 0.468 60 R N -2.723 117.983 120.500 0.344 0.000 2.906 60 R HA 0.301 4.794 4.340 0.255 0.000 0.258 60 R C -1.843 174.695 176.300 0.398 0.000 1.156 60 R CA -0.623 55.638 56.100 0.269 0.000 0.996 60 R CB 3.870 34.210 30.300 0.066 0.000 1.259 60 R HN -0.009 8.512 8.270 0.418 0.000 0.462 61 Y N -4.023 116.334 120.300 0.094 0.000 2.480 61 Y HA 0.401 5.094 4.550 0.238 0.000 0.329 61 Y C -3.172 172.734 175.900 0.011 0.000 1.127 61 Y CA -2.723 55.447 58.100 0.116 0.000 1.037 61 Y CB 0.407 38.926 38.460 0.099 0.000 1.320 61 Y HN 0.085 8.100 8.280 -0.443 0.000 0.446 62 P HA 0.014 4.626 4.420 -0.233 -0.333 0.274 62 P C -1.339 175.985 177.300 0.040 0.000 1.237 62 P CA -0.727 62.336 63.100 -0.063 0.000 0.793 62 P CB 1.235 32.955 31.700 0.032 0.000 0.977 63 V N -1.311 118.589 119.914 -0.023 0.000 5.049 63 V HA -0.000 4.188 4.120 0.114 0.000 0.272 63 V C 0.837 176.961 176.094 0.051 0.000 1.299 63 V CA -1.871 60.451 62.300 0.038 0.000 0.684 63 V CB 0.531 32.347 31.823 -0.011 0.000 1.251 63 V HN -0.221 8.051 8.190 -0.086 -0.134 0.380 64 T N -1.673 112.902 114.554 0.035 0.000 2.999 64 T HA 0.001 4.376 4.350 0.042 0.000 0.247 64 T C 1.339 176.050 174.700 0.019 0.000 1.012 64 T CA 3.454 65.574 62.100 0.033 0.000 1.048 64 T CB 0.684 69.572 68.868 0.034 0.000 1.020 64 T HN 0.300 8.556 8.240 0.026 0.000 0.478 65 E N 1.013 121.217 120.200 0.007 0.000 2.371 65 E HA -0.231 4.121 4.350 0.005 0.000 0.194 65 E C -0.585 176.011 176.600 -0.007 0.000 1.012 65 E CA 1.347 57.747 56.400 -0.000 0.000 0.860 65 E CB 0.063 29.760 29.700 -0.006 0.000 0.811 65 E HN 0.367 8.730 8.360 0.005 0.000 0.502 66 E N -1.652 118.539 120.200 -0.015 0.000 2.382 66 E HA -0.106 4.305 4.350 -0.030 -0.078 0.190 66 E C -0.018 176.582 176.600 -0.000 0.000 1.125 66 E CA -0.427 55.958 56.400 -0.025 0.000 0.929 66 E CB -1.817 27.846 29.700 -0.062 0.000 1.053 66 E HN -0.498 7.809 8.360 -0.013 0.045 0.475 67 G N -0.464 108.343 108.800 0.011 0.000 2.369 67 G HA2 -0.466 3.508 3.960 0.024 0.000 0.286 67 G HA3 -0.466 3.507 3.960 0.023 0.000 0.286 67 G C 0.239 175.163 174.900 0.040 0.000 0.938 67 G CA 0.424 45.538 45.100 0.024 0.000 1.271 67 G HN -0.269 7.851 8.290 0.007 0.175 0.488 68 R N 0.642 121.170 120.500 0.047 0.000 2.265 68 R HA -0.588 3.967 4.340 0.081 -0.167 0.268 68 R C 1.292 177.642 176.300 0.084 0.000 1.178 68 R CA 3.272 59.415 56.100 0.072 0.000 1.005 68 R CB -0.323 30.020 30.300 0.072 0.000 0.891 68 R HN -0.353 7.940 8.270 0.039 0.000 0.472 69 K N -1.970 118.469 120.400 0.065 0.000 2.286 69 K HA -0.328 4.031 4.320 0.065 0.000 0.203 69 K C 2.360 179.010 176.600 0.083 0.000 1.045 69 K CA 2.865 59.191 56.287 0.065 0.000 0.935 69 K CB -0.754 31.775 32.500 0.048 0.000 0.737 69 K HN -0.261 7.956 8.250 0.053 0.064 0.460 70 V N -0.259 119.709 119.914 0.091 0.000 2.295 70 V HA -0.417 3.764 4.120 0.102 0.000 0.246 70 V C 1.748 177.958 176.094 0.194 0.000 1.049 70 V CA 4.497 66.868 62.300 0.119 0.000 1.024 70 V CB -0.311 31.569 31.823 0.095 0.000 0.648 70 V HN 0.770 8.825 8.190 0.076 0.180 0.447 71 A N -1.285 121.679 122.820 0.241 0.000 1.929 71 A HA -0.335 4.284 4.320 0.497 0.000 0.216 71 A C 1.645 179.339 177.584 0.183 0.000 1.176 71 A CA 3.168 55.411 52.037 0.344 0.000 0.628 71 A CB -0.932 18.323 19.000 0.425 0.000 0.816 71 A HN -0.483 7.920 8.150 0.190 -0.139 0.444 72 E N -0.585 119.697 120.200 0.135 0.000 2.110 72 E HA -0.341 4.058 4.350 0.082 0.000 0.193 72 E C 1.991 178.634 176.600 0.071 0.000 0.988 72 E CA 2.906 59.359 56.400 0.089 0.000 0.804 72 E CB -0.254 29.491 29.700 0.074 0.000 0.745 72 E HN -0.097 8.346 8.360 0.138 0.000 0.458 73 Q N -0.848 118.999 119.800 0.078 0.000 2.084 73 Q HA -0.249 4.120 4.340 0.049 0.000 0.202 73 Q C 2.549 178.580 176.000 0.052 0.000 0.978 73 Q CA 3.182 59.022 55.803 0.061 0.000 0.844 73 Q CB -0.101 28.676 28.738 0.065 0.000 0.898 73 Q HN 0.003 8.213 8.270 0.094 0.116 0.426 74 V N -0.053 119.897 119.914 0.060 0.000 2.343 74 V HA -0.450 3.685 4.120 0.025 0.000 0.247 74 V C 2.085 178.180 176.094 0.002 0.000 1.051 74 V CA 3.987 66.300 62.300 0.023 0.000 1.036 74 V CB -0.592 31.226 31.823 -0.008 0.000 0.654 74 V HN -0.740 7.505 8.190 0.091 0.000 0.451 75 M N -0.807 118.796 119.600 0.005 0.000 2.080 75 M HA -0.431 4.041 4.480 -0.015 0.000 0.260 75 M C 2.571 178.886 176.300 0.026 0.000 1.068 75 M CA 4.244 59.546 55.300 0.004 0.000 1.109 75 M CB -0.243 32.365 32.600 0.013 0.000 1.342 75 M HN -0.604 7.698 8.290 0.021 0.000 0.405 76 K N -0.919 119.499 120.400 0.030 0.000 2.097 76 K HA -0.381 3.960 4.320 0.034 0.000 0.205 76 K C 1.751 178.370 176.600 0.031 0.000 1.050 76 K CA 3.196 59.502 56.287 0.032 0.000 0.938 76 K CB 0.012 32.530 32.500 0.030 0.000 0.718 76 K HN -0.493 7.777 8.250 0.032 0.000 0.442 77 A N -2.172 120.663 122.820 0.025 0.000 1.908 77 A HA -0.216 4.109 4.320 0.008 0.000 0.218 77 A C 1.996 179.589 177.584 0.014 0.000 1.181 77 A CA 2.959 55.004 52.037 0.013 0.000 0.627 77 A CB -0.723 18.282 19.000 0.008 0.000 0.818 77 A HN -0.254 7.833 8.150 0.026 0.078 0.445 78 G N -2.102 106.726 108.800 0.046 0.000 2.408 78 G HA2 -0.277 3.724 3.960 0.069 0.000 0.217 78 G HA3 -0.277 3.972 3.960 0.166 -0.189 0.217 78 G C 1.193 176.218 174.900 0.208 0.000 1.150 78 G CA 1.681 46.857 45.100 0.127 0.000 0.776 78 G HN -0.347 7.958 8.290 0.039 0.008 0.542 79 I N 2.138 122.788 120.570 0.133 0.000 2.226 79 I HA -0.588 3.686 4.170 0.173 0.000 0.245 79 I C 1.763 177.942 176.117 0.103 0.000 1.100 79 I CA 4.043 65.420 61.300 0.127 0.000 1.374 79 I CB -0.190 37.851 38.000 0.070 0.000 1.057 79 I HN -0.453 7.729 8.210 0.089 0.081 0.413 80 E N -0.340 119.892 120.200 0.054 0.000 2.038 80 E HA -0.386 3.983 4.350 0.032 0.000 0.195 80 E C 2.738 179.339 176.600 0.002 0.000 1.000 80 E CA 3.439 59.854 56.400 0.025 0.000 0.803 80 E CB -0.080 29.624 29.700 0.007 0.000 0.750 80 E HN -0.187 8.201 8.360 0.046 0.000 0.448 81 V N -2.653 117.229 119.914 -0.053 0.000 2.261 81 V HA -0.426 3.623 4.120 -0.119 0.000 0.246 81 V C 1.760 177.754 176.094 -0.166 0.000 1.047 81 V CA 3.756 65.959 62.300 -0.160 0.000 1.015 81 V CB -0.769 30.869 31.823 -0.307 0.000 0.642 81 V HN -0.692 7.471 8.190 -0.046 0.000 0.446 82 F N 0.038 119.983 119.950 -0.007 0.000 2.146 82 F HA -0.133 4.391 4.527 -0.006 0.000 0.298 82 F C 2.191 177.991 175.800 -0.001 0.000 1.096 82 F CA 3.028 61.024 58.000 -0.007 0.000 1.275 82 F CB -0.653 38.339 39.000 -0.013 0.000 1.008 82 F HN -0.369 7.929 8.300 -0.004 0.000 0.480 83 A N -1.190 121.739 122.820 0.180 0.000 1.933 83 A HA -0.220 4.166 4.320 0.109 0.000 0.218 83 A C 2.332 179.960 177.584 0.074 0.000 1.175 83 A CA 2.330 54.431 52.037 0.107 0.000 0.628 83 A CB -0.323 18.723 19.000 0.076 0.000 0.814 83 A HN 0.372 8.511 8.150 0.178 0.118 0.444 84 L N -0.500 120.753 121.223 0.049 0.000 2.046 84 L HA -0.324 4.035 4.340 0.032 0.000 0.208 84 L C 1.607 178.501 176.870 0.041 0.000 1.077 84 L CA 2.997 57.855 54.840 0.030 0.000 0.747 84 L CB 0.200 42.259 42.059 0.000 0.000 0.896 84 L HN -0.044 8.109 8.230 0.041 0.102 0.432 85 V N -2.226 117.717 119.914 0.049 0.000 2.794 85 V HA -0.545 3.603 4.120 0.046 0.000 0.260 85 V C 1.238 177.373 176.094 0.069 0.000 1.103 85 V CA 3.577 65.914 62.300 0.062 0.000 1.125 85 V CB -0.710 31.171 31.823 0.096 0.000 0.702 85 V HN -0.402 7.734 8.190 0.047 0.082 0.494 86 T N 2.397 116.993 114.554 0.070 0.000 2.918 86 T HA -0.445 3.944 4.350 0.066 0.000 0.271 86 T C 0.980 175.717 174.700 0.063 0.000 1.104 86 T CA 4.499 66.638 62.100 0.066 0.000 1.114 86 T CB -0.793 68.112 68.868 0.062 0.000 0.855 86 T HN -0.325 7.744 8.240 0.072 0.214 0.518 87 A N 1.454 124.311 122.820 0.062 0.000 1.835 87 A HA -0.351 4.010 4.320 0.068 0.000 0.215 87 A C 1.419 179.039 177.584 0.061 0.000 1.199 87 A CA 3.695 55.773 52.037 0.069 0.000 0.615 87 A CB -0.949 18.095 19.000 0.074 0.000 0.838 87 A HN 0.417 8.430 8.150 0.059 0.172 0.444 88 A N -1.771 121.089 122.820 0.067 0.000 1.940 88 A HA -0.254 4.038 4.320 -0.045 0.000 0.219 88 A C 2.003 179.562 177.584 -0.042 0.000 1.176 88 A CA 2.526 54.568 52.037 0.008 0.000 0.631 88 A CB -0.747 18.284 19.000 0.051 0.000 0.814 88 A HN -0.423 7.776 8.150 0.080 0.000 0.446 89 L N -3.216 118.012 121.223 0.009 0.000 2.027 89 L HA -0.224 4.455 4.340 0.002 -0.339 0.206 89 L C 2.973 179.866 176.870 0.039 0.000 1.074 89 L CA 2.371 57.222 54.840 0.019 0.000 0.745 89 L CB -0.202 41.883 42.059 0.044 0.000 0.898 89 L HN -0.577 7.661 8.230 0.034 0.013 0.433 90 A N -1.357 121.503 122.820 0.067 0.000 2.019 90 A HA -0.238 4.219 4.320 0.227 0.000 0.219 90 A C 1.618 179.238 177.584 0.059 0.000 1.164 90 A CA 2.966 55.094 52.037 0.152 0.000 0.644 90 A CB -0.699 18.391 19.000 0.149 0.000 0.805 90 A HN 0.690 8.747 8.150 0.059 0.129 0.449 91 T N -1.989 112.494 114.554 -0.117 0.000 3.148 91 T HA -0.072 3.960 4.350 -0.530 0.000 0.253 91 T C 0.767 175.222 174.700 -0.409 0.000 1.134 91 T CA 2.710 64.601 62.100 -0.348 0.000 1.051 91 T CB -0.501 68.198 68.868 -0.282 0.000 0.959 91 T HN -0.426 7.632 8.240 -0.066 0.143 0.525 92 D N 2.278 122.551 120.400 -0.212 0.000 2.097 92 D HA -0.264 4.281 4.640 -0.160 0.000 0.195 92 D C 1.630 177.852 176.300 -0.131 0.000 0.989 92 D CA 3.341 57.261 54.000 -0.133 0.000 0.827 92 D CB -0.324 40.466 40.800 -0.016 0.000 0.966 92 D HN 0.058 8.150 8.370 -0.103 0.216 0.456 93 F N -2.998 116.931 119.950 -0.036 0.000 2.234 93 F HA -0.236 4.274 4.527 -0.027 0.000 0.299 93 F C 1.442 177.224 175.800 -0.030 0.000 1.087 93 F CA 2.156 60.139 58.000 -0.028 0.000 1.340 93 F CB -0.888 38.100 39.000 -0.020 0.000 1.031 93 F HN -0.705 7.665 8.300 0.118 0.000 0.500 94 V N 2.148 121.319 119.914 -1.238 0.000 2.343 94 V HA -0.508 3.269 4.120 -0.571 0.000 0.247 94 V C 1.851 177.762 176.094 -0.306 0.000 1.051 94 V CA 4.278 66.106 62.300 -0.786 0.000 1.036 94 V CB -0.638 30.699 31.823 -0.810 0.000 0.654 94 V HN -0.254 6.797 8.190 -1.712 0.112 0.451 95 R N -2.340 117.997 120.500 -0.271 0.000 2.211 95 R HA -0.311 4.101 4.340 -0.148 -0.162 0.240 95 R C 2.009 178.254 176.300 -0.092 0.000 1.144 95 R CA 2.849 58.855 56.100 -0.157 0.000 0.992 95 R CB -0.615 29.599 30.300 -0.143 0.000 0.869 95 R HN -0.530 7.534 8.270 -0.344 0.000 0.462 96 R N -0.826 119.637 120.500 -0.062 0.000 2.117 96 R HA -0.346 3.985 4.340 -0.016 0.000 0.243 96 R C 1.785 178.070 176.300 -0.024 0.000 1.143 96 R CA 2.877 58.969 56.100 -0.014 0.000 0.968 96 R CB -1.038 29.289 30.300 0.046 0.000 0.863 96 R HN -0.283 7.767 8.270 -0.079 0.173 0.444 97 E N -0.346 119.835 120.200 -0.031 0.000 2.085 97 E HA -0.345 3.992 4.350 -0.022 0.000 0.194 97 E C 2.340 178.902 176.600 -0.064 0.000 0.994 97 E CA 3.261 59.639 56.400 -0.036 0.000 0.801 97 E CB -0.353 29.327 29.700 -0.033 0.000 0.743 97 E HN 0.100 8.421 8.360 -0.040 0.015 0.453 98 E N -1.346 118.810 120.200 -0.073 0.000 2.106 98 E HA -0.278 4.003 4.350 -0.114 0.000 0.192 98 E C 2.201 178.744 176.600 -0.095 0.000 0.984 98 E CA 2.931 59.277 56.400 -0.090 0.000 0.806 98 E CB -0.321 29.337 29.700 -0.070 0.000 0.750 98 E HN -0.507 7.721 8.360 -0.072 0.088 0.458 99 E N -0.152 120.010 120.200 -0.064 0.000 2.106 99 E HA -0.341 3.983 4.350 -0.043 0.000 0.192 99 E C 2.277 178.846 176.600 -0.051 0.000 0.984 99 E CA 2.517 58.889 56.400 -0.048 0.000 0.806 99 E CB 0.153 29.835 29.700 -0.030 0.000 0.750 99 E HN -0.365 7.884 8.360 -0.058 0.076 0.458 100 R N -1.400 119.069 120.500 -0.051 0.000 2.081 100 R HA -0.235 4.087 4.340 -0.029 0.000 0.235 100 R C 1.996 178.253 176.300 -0.072 0.000 1.131 100 R CA 2.510 58.583 56.100 -0.045 0.000 0.960 100 R CB -0.136 30.144 30.300 -0.032 0.000 0.856 100 R HN 0.152 8.191 8.270 -0.049 0.203 0.436 101 R N -2.490 117.931 120.500 -0.131 0.000 2.081 101 R HA -0.209 4.040 4.340 -0.153 0.000 0.235 101 R C 1.212 177.365 176.300 -0.246 0.000 1.131 101 R CA 1.512 57.476 56.100 -0.228 0.000 0.960 101 R CB 0.710 30.783 30.300 -0.378 0.000 0.856 101 R HN -0.581 7.611 8.270 -0.130 0.000 0.436 102 G N -3.029 105.656 108.800 -0.192 0.000 2.184 102 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.206 102 G HA3 -0.272 3.725 3.960 0.061 0.000 0.206 102 G C -1.149 173.784 174.900 0.055 0.000 0.995 102 G CA -0.137 44.946 45.100 -0.028 0.000 0.651 102 G HN -0.317 7.790 8.290 -0.180 0.075 0.511 103 H N 0.000 119.068 119.070 -0.004 0.000 2.539 103 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 103 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 103 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 103 H HN 0.000 7.921 8.280 -0.500 0.059 0.496