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 1aot_1_F DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KLGRKDAERQ LLSFGNPRGT FLIRESETTK GAYSLSIRDW DATA SEQUENCE DDMKGDHVKH YKIRKLDNGG YYITTRAQFE TLQQLVQHYS ERAAGLSSRL DATA SEQUENCE VVPSHK 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 4.477 4.470 0.012 0.000 0.327 1 S C 0.000 174.581 174.600 -0.031 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.209 63.200 0.015 0.000 0.593 2 I N -1.078 119.423 120.570 -0.115 0.000 3.225 2 I HA -0.023 4.180 4.170 0.054 0.000 0.189 2 I C 0.446 176.489 176.117 -0.124 0.000 1.391 2 I CA 0.393 61.641 61.300 -0.086 0.000 0.840 2 I CB 0.346 38.226 38.000 -0.200 0.000 1.702 2 I HN -0.552 7.547 8.210 -0.186 0.000 0.997 3 Q N 1.570 121.283 119.800 -0.146 0.000 2.197 3 Q HA -0.331 3.964 4.340 -0.076 0.000 0.211 3 Q C 0.113 175.937 176.000 -0.292 0.000 0.993 3 Q CA 2.125 57.776 55.803 -0.253 0.000 0.883 3 Q CB -0.492 27.923 28.738 -0.538 0.000 0.916 3 Q HN 0.215 8.573 8.270 0.147 0.000 0.418 4 A N -2.661 120.034 122.820 -0.208 0.000 2.750 4 A HA -0.259 4.285 4.320 0.210 -0.098 0.298 4 A C -1.513 175.898 177.584 -0.289 0.000 1.500 4 A CA 1.458 53.485 52.037 -0.016 0.000 0.891 4 A CB -1.794 17.226 19.000 0.033 0.000 0.972 4 A HN 0.151 8.094 8.150 -0.315 0.018 0.531 5 E N -7.476 112.469 120.200 -0.426 0.000 3.565 5 E HA 0.076 4.073 4.350 -0.589 0.000 0.178 5 E C -1.554 174.651 176.600 -0.658 0.000 1.028 5 E CA -0.462 55.606 56.400 -0.553 0.000 1.519 5 E CB 0.150 29.539 29.700 -0.518 0.000 1.134 5 E HN -0.050 7.971 8.360 -0.494 0.042 0.368 6 E N -1.752 118.207 120.200 -0.402 0.000 3.072 6 E HA 0.137 4.435 4.350 -0.088 0.000 0.281 6 E C -1.022 175.609 176.600 0.051 0.000 1.161 6 E CA 1.434 57.726 56.400 -0.179 0.000 2.012 6 E CB 2.254 31.868 29.700 -0.144 0.000 2.263 6 E HN -0.606 7.526 8.360 -0.381 0.000 1.016 7 W N -4.649 116.718 121.300 0.113 0.000 3.008 7 W HA 0.277 5.140 4.660 0.078 -0.157 0.355 7 W C -2.422 174.168 176.519 0.118 0.000 1.095 7 W CA -1.056 56.340 57.345 0.084 0.000 1.738 7 W CB 1.420 30.887 29.460 0.013 0.000 1.091 7 W HN -0.224 7.290 8.180 -1.110 0.000 0.574 8 Y N -2.000 118.016 120.300 -0.474 0.000 2.401 8 Y HA 0.127 4.761 4.550 -0.081 -0.133 0.330 8 Y C -2.763 173.137 175.900 0.000 0.000 1.071 8 Y CA -1.659 56.240 58.100 -0.335 0.000 1.049 8 Y CB 2.678 40.601 38.460 -0.894 0.000 1.239 8 Y HN -0.714 7.177 8.280 -0.557 0.054 0.437 9 F N 5.563 124.949 119.950 -0.939 0.000 2.437 9 F HA 0.160 4.327 4.527 -0.601 0.000 0.288 9 F C 0.332 175.519 175.800 -1.022 0.000 1.085 9 F CA -0.822 56.721 58.000 -0.761 0.000 1.430 9 F CB 1.938 40.710 39.000 -0.380 0.000 1.120 9 F HN 0.140 8.128 8.300 -0.342 0.107 0.556 10 G N -2.844 105.367 108.800 -0.982 0.000 2.272 10 G HA2 -0.103 3.597 3.960 -0.432 0.000 0.068 10 G HA3 -0.103 3.709 3.960 -0.247 0.000 0.068 10 G C -2.277 172.607 174.900 -0.027 0.000 1.073 10 G CA -0.081 44.740 45.100 -0.465 0.000 1.154 10 G HN -0.856 6.931 8.290 -0.838 0.000 0.429 11 K N 1.690 122.090 120.400 0.000 0.000 2.598 11 K HA 0.161 4.564 4.320 0.014 -0.074 0.226 11 K C -1.457 175.137 176.600 -0.009 0.000 1.156 11 K CA -0.776 55.514 56.287 0.006 0.000 1.122 11 K CB -1.004 31.494 32.500 -0.004 0.000 1.739 11 K HN 0.022 8.261 8.250 -0.019 0.000 0.472 12 L N 1.027 122.248 121.223 -0.004 0.000 2.365 12 L HA 0.260 4.595 4.340 -0.008 0.000 0.267 12 L C -0.972 175.879 176.870 -0.032 0.000 1.033 12 L CA -2.217 52.617 54.840 -0.011 0.000 0.802 12 L CB 3.242 45.302 42.059 0.001 0.000 1.267 12 L HN -0.639 7.597 8.230 0.009 -0.001 0.457 13 G N -2.062 106.708 108.800 -0.050 0.000 2.971 13 G HA2 0.287 4.198 3.960 -0.082 0.000 0.235 13 G HA3 0.287 4.197 3.960 -0.083 0.000 0.235 13 G C -0.691 174.119 174.900 -0.150 0.000 1.351 13 G CA -0.494 44.553 45.100 -0.088 0.000 1.039 13 G HN -0.074 8.192 8.290 -0.039 0.000 0.563 14 R N -3.135 117.218 120.500 -0.244 0.000 2.223 14 R HA -0.098 3.888 4.340 -0.591 0.000 0.198 14 R C 1.809 177.944 176.300 -0.274 0.000 0.984 14 R CA 1.711 57.508 56.100 -0.504 0.000 1.018 14 R CB 0.320 30.169 30.300 -0.751 0.000 0.945 14 R HN 0.199 8.346 8.270 -0.206 0.000 0.479 15 K N 0.216 120.528 120.400 -0.147 0.000 2.076 15 K HA -0.184 4.292 4.320 -0.052 -0.188 0.204 15 K C 1.695 178.282 176.600 -0.021 0.000 1.051 15 K CA 3.060 59.309 56.287 -0.064 0.000 0.949 15 K CB -0.400 32.070 32.500 -0.050 0.000 0.726 15 K HN 0.179 8.312 8.250 -0.143 0.032 0.443 16 D N -2.329 118.056 120.400 -0.024 0.000 2.194 16 D HA -0.139 4.514 4.640 0.022 0.000 0.204 16 D C 1.295 177.605 176.300 0.017 0.000 0.964 16 D CA 2.479 56.485 54.000 0.009 0.000 0.846 16 D CB -0.194 40.614 40.800 0.013 0.000 0.962 16 D HN 0.035 8.377 8.370 -0.047 0.000 0.490 17 A N -0.833 121.979 122.820 -0.013 0.000 1.898 17 A HA -0.295 3.965 4.320 -0.100 0.000 0.216 17 A C 1.645 179.252 177.584 0.039 0.000 1.181 17 A CA 3.029 55.049 52.037 -0.028 0.000 0.620 17 A CB -0.337 18.659 19.000 -0.006 0.000 0.819 17 A HN -0.666 7.442 8.150 -0.041 0.017 0.442 18 E N -2.707 117.559 120.200 0.110 0.000 2.072 18 E HA -0.373 4.023 4.350 0.076 0.000 0.191 18 E C 2.065 178.708 176.600 0.071 0.000 0.985 18 E CA 2.427 58.888 56.400 0.102 0.000 0.801 18 E CB -0.428 29.345 29.700 0.121 0.000 0.750 18 E HN -0.523 7.899 8.360 0.102 0.000 0.452 19 R N -1.921 118.618 120.500 0.064 0.000 2.297 19 R HA -0.050 4.338 4.340 0.080 0.000 0.197 19 R C 2.644 178.995 176.300 0.086 0.000 0.943 19 R CA 1.526 57.669 56.100 0.072 0.000 1.038 19 R CB -0.089 30.246 30.300 0.059 0.000 0.957 19 R HN -0.575 7.727 8.270 0.054 0.000 0.484 20 Q N -0.612 119.237 119.800 0.082 0.000 2.302 20 Q HA -0.129 4.297 4.340 0.143 0.000 0.202 20 Q C 1.582 177.654 176.000 0.121 0.000 0.936 20 Q CA 2.609 58.488 55.803 0.127 0.000 0.886 20 Q CB 0.290 29.125 28.738 0.162 0.000 0.986 20 Q HN 0.020 8.074 8.270 0.060 0.252 0.487 21 L N -0.473 120.788 121.223 0.063 0.000 2.200 21 L HA -0.064 4.313 4.340 0.062 0.000 0.200 21 L C 1.956 178.870 176.870 0.075 0.000 1.072 21 L CA 1.960 56.829 54.840 0.048 0.000 0.787 21 L CB 0.161 42.215 42.059 -0.009 0.000 0.957 21 L HN -0.440 7.816 8.230 0.043 0.000 0.459 22 L N -4.147 117.129 121.223 0.088 0.000 2.072 22 L HA -0.216 4.194 4.340 0.117 0.000 0.205 22 L C 1.256 178.204 176.870 0.131 0.000 1.079 22 L CA 2.158 57.065 54.840 0.113 0.000 0.752 22 L CB 0.055 42.186 42.059 0.120 0.000 0.906 22 L HN -0.683 7.593 8.230 0.078 0.000 0.436 23 S N -1.173 114.607 115.700 0.133 0.000 3.900 23 S HA -0.150 4.411 4.470 0.152 0.000 0.248 23 S C -0.882 173.877 174.600 0.264 0.000 1.310 23 S CA -0.396 57.902 58.200 0.163 0.000 0.915 23 S CB -0.831 62.447 63.200 0.129 0.000 1.588 23 S HN -0.787 7.484 8.310 0.116 0.109 0.472 24 F N 4.903 124.880 119.950 0.045 0.000 2.071 24 F HA -0.318 4.229 4.527 0.032 0.000 0.401 24 F C -1.237 174.600 175.800 0.061 0.000 1.162 24 F CA 0.771 58.795 58.000 0.041 0.000 1.315 24 F CB -0.054 38.965 39.000 0.030 0.000 2.060 24 F HN 0.024 8.467 8.300 0.288 0.030 0.735 25 G N 4.889 113.533 108.800 -0.260 0.000 3.858 25 G HA2 -0.017 3.792 3.960 -0.253 0.000 0.114 25 G HA3 -0.017 3.931 3.960 -0.020 0.000 0.114 25 G C -2.303 172.504 174.900 -0.155 0.000 1.120 25 G CA -0.087 44.905 45.100 -0.181 0.000 1.226 25 G HN 0.233 8.368 8.290 -0.258 0.000 0.471 26 N N -1.134 117.536 118.700 -0.049 0.000 2.927 26 N HA 0.535 5.242 4.740 -0.056 0.000 0.248 26 N C -2.986 172.533 175.510 0.015 0.000 1.443 26 N CA -0.758 52.280 53.050 -0.019 0.000 0.870 26 N CB 2.976 41.481 38.487 0.031 0.000 1.444 26 N HN -0.608 7.766 8.380 -0.010 0.000 0.519 27 P HA 0.273 4.705 4.420 0.021 0.000 0.329 27 P C -1.194 176.158 177.300 0.088 0.000 1.319 27 P CA -0.421 62.699 63.100 0.034 0.000 0.742 27 P CB 1.224 32.928 31.700 0.008 0.000 1.564 28 R N -3.752 116.820 120.500 0.121 0.000 2.649 28 R HA -0.238 4.287 4.340 0.157 -0.091 0.270 28 R C 1.320 177.730 176.300 0.185 0.000 1.105 28 R CA 0.240 56.441 56.100 0.168 0.000 1.193 28 R CB 0.350 30.777 30.300 0.211 0.000 1.120 28 R HN -0.117 8.215 8.270 0.104 0.000 0.561 29 G N -0.268 108.700 108.800 0.279 0.000 2.159 29 G HA2 -0.358 3.858 3.960 0.428 0.000 0.256 29 G HA3 -0.358 3.717 3.960 0.191 0.000 0.256 29 G C -0.889 174.246 174.900 0.393 0.000 0.977 29 G CA 0.644 45.939 45.100 0.325 0.000 0.652 29 G HN 0.454 8.928 8.290 0.307 0.000 0.531 30 T N 3.879 118.648 114.554 0.359 0.000 2.781 30 T HA 0.230 4.758 4.350 0.297 0.000 0.305 30 T C -1.963 172.945 174.700 0.347 0.000 1.001 30 T CA -0.041 62.239 62.100 0.301 0.000 0.950 30 T CB -0.002 68.953 68.868 0.146 0.000 0.955 30 T HN -0.763 7.570 8.240 0.261 0.064 0.471 31 F N 7.766 127.743 119.950 0.045 0.000 2.332 31 F HA 0.437 5.170 4.527 0.015 -0.197 0.368 31 F C -0.641 175.184 175.800 0.041 0.000 1.110 31 F CA -1.500 56.520 58.000 0.032 0.000 1.087 31 F CB 0.759 39.778 39.000 0.031 0.000 1.235 31 F HN 0.112 8.827 8.300 0.560 -0.079 0.470 32 L N -0.625 120.613 121.223 0.026 0.000 2.635 32 L HA 0.429 4.806 4.340 0.099 0.022 0.250 32 L C -1.191 175.671 176.870 -0.013 0.000 1.117 32 L CA -1.485 53.309 54.840 -0.077 0.000 0.834 32 L CB 1.828 43.511 42.059 -0.626 0.000 1.544 32 L HN 0.192 8.278 8.230 -0.106 0.080 0.511 33 I N -3.548 117.000 120.570 -0.037 0.000 3.264 33 I HA 0.687 4.979 4.170 0.072 -0.078 0.315 33 I C -1.224 174.906 176.117 0.022 0.000 1.154 33 I CA -1.631 59.712 61.300 0.071 0.000 0.962 33 I CB 4.291 42.429 38.000 0.231 0.000 1.265 33 I HN -0.082 8.069 8.210 -0.130 -0.020 0.463 34 R N -2.693 117.931 120.500 0.207 0.000 3.062 34 R HA 0.436 5.126 4.340 0.220 -0.218 0.279 34 R C -2.154 174.355 176.300 0.348 0.000 1.003 34 R CA -1.030 55.203 56.100 0.222 0.000 0.872 34 R CB 2.179 32.490 30.300 0.018 0.000 1.280 34 R HN 0.184 8.541 8.270 0.289 0.087 0.516 35 E N 0.583 120.864 120.200 0.135 0.000 2.344 35 E HA -0.040 4.292 4.350 -0.282 -0.151 0.270 35 E C -0.185 176.391 176.600 -0.040 0.000 1.021 35 E CA 0.092 56.425 56.400 -0.112 0.000 0.887 35 E CB 0.927 30.503 29.700 -0.207 0.000 0.997 35 E HN -0.262 8.225 8.360 0.108 -0.063 0.429 36 S N 5.155 120.835 115.700 -0.034 0.000 2.505 36 S HA -0.034 4.417 4.470 -0.032 0.000 0.276 36 S C 0.047 174.619 174.600 -0.046 0.000 1.274 36 S CA 0.602 58.785 58.200 -0.028 0.000 1.053 36 S CB 0.913 64.110 63.200 -0.004 0.000 0.919 36 S HN 0.137 8.282 8.310 -0.046 0.137 0.490 37 E N 4.296 124.466 120.200 -0.049 0.000 2.445 37 E HA -0.013 4.311 4.350 -0.044 0.000 0.189 37 E C 0.265 176.842 176.600 -0.037 0.000 1.069 37 E CA 0.790 57.163 56.400 -0.044 0.000 0.871 37 E CB -0.433 29.240 29.700 -0.046 0.000 0.991 37 E HN 0.499 8.825 8.360 -0.056 0.000 0.481 38 T N -1.564 112.969 114.554 -0.034 0.000 2.851 38 T HA -0.038 4.295 4.350 -0.029 0.000 0.262 38 T C 0.203 174.893 174.700 -0.016 0.000 1.043 38 T CA 2.030 64.115 62.100 -0.026 0.000 1.140 38 T CB 0.540 69.394 68.868 -0.024 0.000 0.872 38 T HN -0.333 7.775 8.240 -0.036 0.111 0.446 39 T N -0.026 114.520 114.554 -0.013 0.000 2.876 39 T HA 0.263 4.611 4.350 -0.003 0.000 0.277 39 T C 0.410 175.103 174.700 -0.013 0.000 0.997 39 T CA -1.977 60.119 62.100 -0.006 0.000 0.966 39 T CB 1.543 70.414 68.868 0.004 0.000 1.312 39 T HN -0.727 7.503 8.240 -0.017 0.000 0.598 40 K N -0.435 119.960 120.400 -0.008 0.000 2.144 40 K HA -0.264 4.049 4.320 -0.012 0.000 0.209 40 K C 0.169 176.755 176.600 -0.025 0.000 1.047 40 K CA 1.479 57.759 56.287 -0.012 0.000 0.927 40 K CB -0.041 32.455 32.500 -0.005 0.000 0.716 40 K HN 0.211 8.461 8.250 -0.001 0.000 0.454 41 G N -2.992 105.789 108.800 -0.032 0.000 3.405 41 G HA2 0.003 4.074 3.960 -0.069 0.000 0.237 41 G HA3 0.003 3.922 3.960 -0.069 0.000 0.237 41 G C -1.981 172.871 174.900 -0.081 0.000 3.921 41 G CA -0.668 44.393 45.100 -0.064 0.000 0.434 41 G HN -0.679 7.581 8.290 -0.021 0.017 0.286 42 A N 1.034 123.821 122.820 -0.056 0.000 2.529 42 A HA 0.582 4.908 4.320 0.010 0.000 0.269 42 A C -1.306 176.232 177.584 -0.076 0.000 1.509 42 A CA -1.209 50.816 52.037 -0.019 0.000 0.857 42 A CB 1.908 20.922 19.000 0.023 0.000 1.531 42 A HN -0.485 7.640 8.150 -0.041 0.000 0.541 43 Y N -1.753 118.564 120.300 0.028 0.000 2.772 43 Y HA 0.342 4.978 4.550 0.030 -0.068 0.324 43 Y C -0.972 174.927 175.900 -0.002 0.000 1.169 43 Y CA -0.671 57.431 58.100 0.003 0.000 1.198 43 Y CB 4.288 42.694 38.460 -0.090 0.000 1.402 43 Y HN -0.040 8.337 8.280 0.163 0.000 0.577 44 S N -3.059 112.854 115.700 0.355 0.000 2.587 44 S HA 0.135 4.913 4.470 0.153 -0.216 0.269 44 S C -1.988 172.698 174.600 0.142 0.000 1.154 44 S CA -0.596 57.713 58.200 0.181 0.000 0.824 44 S CB 1.797 65.075 63.200 0.129 0.000 1.118 44 S HN 0.067 8.703 8.310 0.544 0.000 0.462 45 L N 3.158 124.477 121.223 0.160 0.000 2.490 45 L HA 0.513 5.132 4.340 0.113 -0.212 0.256 45 L C -1.507 175.455 176.870 0.154 0.000 1.089 45 L CA -0.879 54.057 54.840 0.160 0.000 0.916 45 L CB 1.758 43.933 42.059 0.193 0.000 1.188 45 L HN -0.474 7.780 8.230 0.191 0.091 0.476 46 S N 5.660 121.388 115.700 0.047 0.000 2.584 46 S HA 0.087 4.709 4.470 0.028 -0.135 0.270 46 S C -0.830 173.577 174.600 -0.322 0.000 1.346 46 S CA 0.698 58.870 58.200 -0.046 0.000 1.018 46 S CB 0.739 63.922 63.200 -0.028 0.000 0.899 46 S HN 0.057 8.374 8.310 0.012 0.000 0.542 47 I N -6.291 113.932 120.570 -0.579 0.000 2.865 47 I HA 0.755 4.492 4.170 -1.053 -0.199 0.302 47 I C -1.870 173.914 176.117 -0.555 0.000 1.140 47 I CA -2.400 58.275 61.300 -1.042 0.000 1.021 47 I CB 4.809 41.617 38.000 -1.987 0.000 1.233 47 I HN 0.342 8.115 8.210 -0.578 0.091 0.427 48 R N 3.062 123.353 120.500 -0.349 0.000 2.387 48 R HA 0.448 4.872 4.340 -0.106 -0.147 0.314 48 R C -2.214 174.092 176.300 0.010 0.000 0.958 48 R CA -1.545 54.495 56.100 -0.100 0.000 0.846 48 R CB 2.758 33.055 30.300 -0.004 0.000 1.147 48 R HN 0.186 8.156 8.270 -0.351 0.090 0.447 49 D N 6.082 126.518 120.400 0.060 0.000 2.328 49 D HA 0.123 4.869 4.640 0.176 0.000 0.243 49 D C -2.414 173.987 176.300 0.168 0.000 1.324 49 D CA -1.098 52.981 54.000 0.132 0.000 0.966 49 D CB 0.822 41.676 40.800 0.090 0.000 1.324 49 D HN -0.380 8.022 8.370 0.052 0.000 0.549 50 W N 3.778 125.086 121.300 0.014 0.000 2.129 50 W HA -0.164 4.565 4.660 -0.072 -0.112 0.349 50 W C -2.048 174.454 176.519 -0.028 0.000 1.279 50 W CA 0.403 57.730 57.345 -0.030 0.000 1.306 50 W CB 1.899 31.344 29.460 -0.025 0.000 1.140 50 W HN -0.331 8.082 8.180 0.389 0.000 0.613 51 D N 1.515 120.834 120.400 -1.802 0.000 2.596 51 D HA 0.224 4.236 4.640 -1.046 0.000 0.234 51 D C -1.467 173.213 176.300 -2.699 0.000 1.181 51 D CA -1.274 51.701 54.000 -1.708 0.000 0.856 51 D CB 4.267 44.620 40.800 -0.744 0.000 1.498 51 D HN -0.160 6.764 8.370 -2.411 0.000 0.446 52 D N -0.240 119.358 120.400 -1.338 0.000 2.870 52 D HA -0.010 4.615 4.640 -0.024 0.000 0.241 52 D C -0.605 175.555 176.300 -0.233 0.000 1.234 52 D CA 0.325 54.118 54.000 -0.345 0.000 0.844 52 D CB -1.225 39.692 40.800 0.195 0.000 1.051 52 D HN 0.214 8.141 8.370 -0.739 0.000 0.469 53 M N -4.017 115.359 119.600 -0.373 0.000 4.311 53 M HA 0.155 4.567 4.480 -0.113 0.000 0.565 53 M C -1.091 175.081 176.300 -0.214 0.000 1.923 53 M CA 0.376 55.556 55.300 -0.200 0.000 0.604 53 M CB 1.157 33.663 32.600 -0.157 0.000 1.527 53 M HN -0.350 7.453 8.290 -0.648 0.099 0.607 54 K N -3.591 116.626 120.400 -0.304 0.000 2.226 54 K HA 0.199 4.432 4.320 -0.146 0.000 0.140 54 K C 0.306 176.724 176.600 -0.304 0.000 2.039 54 K CA 0.079 56.209 56.287 -0.262 0.000 1.172 54 K CB 1.317 33.649 32.500 -0.280 0.000 2.136 54 K HN -0.362 7.647 8.250 -0.402 0.000 0.492 55 G N 1.544 110.066 108.800 -0.463 0.000 2.331 55 G HA2 -0.265 3.852 3.960 0.261 0.000 0.479 55 G HA3 -0.265 3.639 3.960 -0.093 0.000 0.479 55 G C -2.666 171.998 174.900 -0.393 0.000 1.262 55 G CA -0.574 44.415 45.100 -0.185 0.000 1.029 55 G HN -0.731 7.116 8.290 -0.739 0.000 0.487 56 D N -0.155 120.346 120.400 0.167 0.000 2.384 56 D HA 0.205 5.064 4.640 0.365 0.000 0.244 56 D C -0.760 175.512 176.300 -0.047 0.000 1.251 56 D CA 0.567 54.694 54.000 0.211 0.000 0.961 56 D CB 1.550 42.523 40.800 0.288 0.000 1.116 56 D HN 0.187 8.712 8.370 0.259 0.000 0.484 57 H N -3.958 115.145 119.070 0.056 0.000 2.883 57 H HA 0.132 4.682 4.556 -0.009 0.000 0.277 57 H C -1.842 173.455 175.328 -0.053 0.000 1.451 57 H CA -0.853 55.184 56.048 -0.018 0.000 1.157 57 H CB 3.429 33.151 29.762 -0.066 0.000 1.851 57 H HN 0.084 8.481 8.280 0.195 0.000 0.566 58 V N -1.026 118.887 119.914 -0.002 0.000 2.823 58 V HA 0.304 4.489 4.120 -0.206 -0.189 0.296 58 V C -1.861 173.931 176.094 -0.504 0.000 1.250 58 V CA -0.409 61.766 62.300 -0.209 0.000 0.939 58 V CB 3.151 34.895 31.823 -0.131 0.000 1.062 58 V HN 0.167 8.327 8.190 -0.050 0.000 0.433 59 K N 6.260 126.274 120.400 -0.643 0.000 2.583 59 K HA 0.522 4.429 4.320 -0.689 0.000 0.263 59 K C -1.989 173.825 176.600 -1.311 0.000 1.038 59 K CA -1.389 54.430 56.287 -0.781 0.000 1.031 59 K CB 3.242 35.520 32.500 -0.370 0.000 1.399 59 K HN 0.426 8.266 8.250 -0.522 0.097 0.531 60 H N -5.019 113.920 119.070 -0.218 0.000 3.079 60 H HA 0.262 4.927 4.556 -0.067 -0.150 0.356 60 H C -1.184 174.000 175.328 -0.241 0.000 1.221 60 H CA -0.340 55.622 56.048 -0.143 0.000 1.185 60 H CB 3.013 32.702 29.762 -0.121 0.000 1.882 60 H HN -0.014 8.008 8.280 -0.429 0.000 0.543 61 Y N 1.023 121.391 120.300 0.114 0.000 2.646 61 Y HA 0.024 4.640 4.550 0.110 0.000 0.334 61 Y C -0.741 175.214 175.900 0.092 0.000 1.004 61 Y CA -1.058 57.109 58.100 0.112 0.000 1.301 61 Y CB 1.212 39.760 38.460 0.146 0.000 1.093 61 Y HN 0.117 8.459 8.280 0.307 0.122 0.530 62 K N 5.655 126.141 120.400 0.143 0.000 2.437 62 K HA -0.230 4.150 4.320 0.100 0.000 0.277 62 K C -1.041 175.625 176.600 0.111 0.000 1.073 62 K CA 0.826 57.176 56.287 0.106 0.000 1.105 62 K CB -0.306 32.230 32.500 0.059 0.000 0.881 62 K HN 0.337 8.630 8.250 0.070 0.000 0.475 63 I N 6.851 127.478 120.570 0.095 0.000 2.396 63 I HA -0.086 4.085 4.170 0.001 0.000 0.292 63 I C -1.234 174.864 176.117 -0.031 0.000 0.999 63 I CA 0.575 61.888 61.300 0.021 0.000 1.310 63 I CB 1.252 39.250 38.000 -0.003 0.000 1.404 63 I HN 0.085 8.328 8.210 0.122 0.040 0.496 64 R N 6.886 127.222 120.500 -0.273 0.000 2.944 64 R HA 0.357 4.642 4.340 -0.091 0.000 0.233 64 R C -1.749 174.386 176.300 -0.274 0.000 1.346 64 R CA -2.582 53.310 56.100 -0.346 0.000 1.082 64 R CB 3.773 33.711 30.300 -0.603 0.000 1.434 64 R HN 0.268 8.272 8.270 -0.443 0.000 0.510 65 K N -0.456 119.882 120.400 -0.103 0.000 2.561 65 K HA 0.076 4.613 4.320 0.074 -0.173 0.254 65 K C -1.926 174.745 176.600 0.117 0.000 0.942 65 K CA -1.168 55.145 56.287 0.043 0.000 0.818 65 K CB 2.436 34.952 32.500 0.027 0.000 1.306 65 K HN 0.093 8.313 8.250 -0.050 0.000 0.435 66 L N 3.571 124.902 121.223 0.180 0.000 2.439 66 L HA 0.097 4.549 4.340 0.187 0.000 0.269 66 L C 1.482 178.370 176.870 0.030 0.000 1.179 66 L CA -0.623 54.302 54.840 0.143 0.000 0.828 66 L CB 0.077 42.207 42.059 0.118 0.000 1.106 66 L HN 0.085 8.301 8.230 0.195 0.131 0.467 67 D N 2.173 122.592 120.400 0.031 0.000 2.312 67 D HA -0.161 4.474 4.640 -0.009 0.000 0.211 67 D C 0.696 176.990 176.300 -0.011 0.000 0.964 67 D CA 2.501 56.503 54.000 0.003 0.000 0.877 67 D CB -0.059 40.748 40.800 0.013 0.000 0.924 67 D HN 0.393 8.793 8.370 0.051 0.000 0.515 68 N N -2.992 115.705 118.700 -0.006 0.000 2.412 68 N HA -0.049 4.682 4.740 -0.015 0.000 0.184 68 N C -0.218 175.275 175.510 -0.029 0.000 1.101 68 N CA 0.102 53.144 53.050 -0.015 0.000 0.881 68 N CB 0.409 38.890 38.487 -0.011 0.000 0.969 68 N HN -0.236 8.101 8.380 0.008 0.048 0.459 69 G N -0.407 108.366 108.800 -0.046 0.000 2.788 69 G HA2 -0.216 3.654 3.960 -0.151 0.000 0.301 69 G HA3 -0.216 3.706 3.960 -0.064 0.000 0.301 69 G C -1.406 173.464 174.900 -0.050 0.000 1.000 69 G CA -0.236 44.814 45.100 -0.082 0.000 1.267 69 G HN -0.438 7.622 8.290 -0.038 0.207 0.578 70 G N 1.473 110.248 108.800 -0.041 0.000 2.965 70 G HA2 0.161 4.454 3.960 0.085 0.000 0.301 70 G HA3 0.161 4.196 3.960 0.125 0.000 0.301 70 G C -1.360 173.691 174.900 0.252 0.000 1.878 70 G CA 0.090 45.251 45.100 0.100 0.000 0.828 70 G HN -0.548 7.673 8.290 -0.115 0.000 0.435 71 Y N 6.724 127.164 120.300 0.232 0.000 2.496 71 Y HA 0.029 4.772 4.550 0.071 -0.150 0.334 71 Y C -0.668 175.404 175.900 0.286 0.000 1.080 71 Y CA -0.853 57.345 58.100 0.164 0.000 1.355 71 Y CB 0.219 38.726 38.460 0.079 0.000 1.193 71 Y HN -0.068 8.250 8.280 0.226 0.097 0.523 72 Y N -0.015 120.502 120.300 0.362 0.000 2.401 72 Y HA 0.421 5.245 4.550 0.366 -0.054 0.330 72 Y C -1.210 174.830 175.900 0.233 0.000 1.071 72 Y CA -1.757 56.522 58.100 0.299 0.000 1.049 72 Y CB 1.598 40.202 38.460 0.240 0.000 1.239 72 Y HN -0.132 8.073 8.280 -0.124 0.000 0.437 73 I N 1.974 122.693 120.570 0.249 0.000 2.617 73 I HA -0.042 4.168 4.170 0.066 0.000 0.256 73 I C 0.058 176.390 176.117 0.359 0.000 1.167 73 I CA 1.645 63.062 61.300 0.196 0.000 1.469 73 I CB 0.373 38.495 38.000 0.202 0.000 1.098 73 I HN 0.451 8.863 8.210 0.336 0.000 0.436 74 T N -1.162 113.686 114.554 0.490 0.000 2.893 74 T HA 0.220 4.821 4.350 0.418 0.000 0.293 74 T C 0.794 175.747 174.700 0.422 0.000 1.027 74 T CA -1.851 60.507 62.100 0.430 0.000 0.988 74 T CB 2.591 71.622 68.868 0.271 0.000 1.043 74 T HN -0.522 7.999 8.240 0.510 0.024 0.461 75 T N 4.694 119.349 114.554 0.168 0.000 3.077 75 T HA -0.196 3.619 4.350 -0.891 0.000 0.269 75 T C 0.886 175.509 174.700 -0.127 0.000 1.146 75 T CA 2.019 63.944 62.100 -0.292 0.000 1.091 75 T CB -0.657 68.049 68.868 -0.269 0.000 0.892 75 T HN 0.505 8.874 8.240 0.214 0.000 0.533 76 R N 1.479 121.988 120.500 0.014 0.000 2.237 76 R HA -0.179 4.145 4.340 -0.026 0.000 0.219 76 R C -0.817 175.489 176.300 0.010 0.000 1.080 76 R CA 1.013 57.117 56.100 0.007 0.000 0.995 76 R CB 0.602 30.925 30.300 0.039 0.000 0.875 76 R HN -0.377 7.860 8.270 0.085 0.084 0.462 77 A N -2.403 120.465 122.820 0.080 0.000 2.512 77 A HA 0.258 4.548 4.320 -0.051 0.000 0.294 77 A C -3.004 174.743 177.584 0.271 0.000 1.054 77 A CA -0.181 51.912 52.037 0.093 0.000 0.756 77 A CB 2.464 21.563 19.000 0.166 0.000 1.293 77 A HN -0.285 7.907 8.150 0.140 0.042 0.395 78 Q N 0.361 120.209 119.800 0.081 0.000 2.495 78 Q HA 0.620 5.467 4.340 0.647 -0.119 0.283 78 Q C -2.108 173.888 176.000 -0.006 0.000 1.097 78 Q CA -1.714 54.273 55.803 0.307 0.000 0.836 78 Q CB 2.785 31.659 28.738 0.227 0.000 1.426 78 Q HN -0.111 8.070 8.270 -0.149 0.000 0.459 79 F N -2.594 117.447 119.950 0.152 0.000 3.049 79 F HA 0.197 4.741 4.527 0.029 0.000 0.329 79 F C -0.556 175.285 175.800 0.068 0.000 1.208 79 F CA -0.922 57.127 58.000 0.082 0.000 0.956 79 F CB 3.432 42.483 39.000 0.085 0.000 1.469 79 F HN -0.082 8.437 8.300 0.505 0.083 0.516 80 E N -2.655 117.706 120.200 0.268 0.000 2.251 80 E HA -0.053 4.332 4.350 0.058 0.000 0.194 80 E C -0.730 175.966 176.600 0.160 0.000 0.964 80 E CA 1.414 57.892 56.400 0.129 0.000 0.868 80 E CB 0.560 30.314 29.700 0.089 0.000 0.828 80 E HN 0.200 8.770 8.360 0.350 0.000 0.481 81 T N -4.537 110.180 114.554 0.272 0.000 2.671 81 T HA 0.091 4.772 4.350 0.552 0.000 0.300 81 T C -0.608 174.236 174.700 0.241 0.000 1.238 81 T CA -1.945 60.370 62.100 0.358 0.000 1.020 81 T CB 2.665 71.639 68.868 0.177 0.000 1.503 81 T HN -0.919 7.485 8.240 0.274 0.000 0.497 82 L N -0.416 120.817 121.223 0.017 0.000 2.270 82 L HA -0.039 3.973 4.340 -0.547 0.000 0.210 82 L C 1.575 178.124 176.870 -0.536 0.000 1.104 82 L CA 2.548 57.152 54.840 -0.393 0.000 0.804 82 L CB 0.294 42.103 42.059 -0.416 0.000 0.937 82 L HN 0.289 8.591 8.230 0.120 0.000 0.450 83 Q N -1.554 118.139 119.800 -0.179 0.000 2.123 83 Q HA -0.312 3.885 4.340 -0.238 0.000 0.199 83 Q C 2.328 178.191 176.000 -0.228 0.000 0.966 83 Q CA 3.638 59.352 55.803 -0.149 0.000 0.845 83 Q CB 0.086 28.871 28.738 0.078 0.000 0.907 83 Q HN 0.018 8.273 8.270 -0.026 0.000 0.439 84 Q N -1.985 117.742 119.800 -0.120 0.000 2.123 84 Q HA -0.188 4.145 4.340 -0.012 0.000 0.199 84 Q C 2.564 178.448 176.000 -0.194 0.000 0.966 84 Q CA 1.879 57.660 55.803 -0.036 0.000 0.845 84 Q CB -0.297 28.515 28.738 0.123 0.000 0.907 84 Q HN -0.491 7.745 8.270 -0.056 0.000 0.439 85 L N -2.483 118.468 121.223 -0.453 0.000 2.179 85 L HA 0.023 3.342 4.340 -1.702 0.000 0.208 85 L C 1.260 177.618 176.870 -0.852 0.000 1.096 85 L CA 3.488 57.708 54.840 -1.033 0.000 0.779 85 L CB -0.563 40.893 42.059 -1.005 0.000 0.922 85 L HN -0.555 7.466 8.230 -0.347 0.000 0.443 86 V N -4.204 115.149 119.914 -0.935 0.000 2.970 86 V HA -0.369 3.200 4.120 -0.918 0.000 0.260 86 V C 1.920 177.697 176.094 -0.528 0.000 1.100 86 V CA 2.478 64.165 62.300 -1.023 0.000 1.122 86 V CB -0.928 29.643 31.823 -2.087 0.000 0.721 86 V HN -0.060 7.460 8.190 -0.948 0.101 0.483 87 Q N 0.294 119.875 119.800 -0.365 0.000 2.083 87 Q HA -0.323 3.935 4.340 -0.137 0.000 0.198 87 Q C 2.209 178.173 176.000 -0.060 0.000 0.969 87 Q CA 3.021 58.736 55.803 -0.146 0.000 0.838 87 Q CB -0.061 28.645 28.738 -0.053 0.000 0.900 87 Q HN -0.438 7.489 8.270 -0.420 0.091 0.436 88 H N 0.371 119.363 119.070 -0.131 0.000 2.372 88 H HA -0.200 4.370 4.556 0.024 0.000 0.301 88 H C 2.584 177.876 175.328 -0.059 0.000 1.065 88 H CA 3.631 59.667 56.048 -0.020 0.000 1.364 88 H CB 0.573 30.401 29.762 0.111 0.000 1.406 88 H HN -0.631 7.516 8.280 -0.073 0.090 0.521 89 Y N -2.368 117.775 120.300 -0.262 0.000 2.439 89 Y HA 0.025 4.632 4.550 -0.189 -0.170 0.292 89 Y C 1.685 177.436 175.900 -0.248 0.000 1.130 89 Y CA 2.506 60.451 58.100 -0.258 0.000 1.254 89 Y CB -0.764 37.502 38.460 -0.324 0.000 1.000 89 Y HN 0.160 8.600 8.280 0.267 0.000 0.554 90 S N -2.901 112.748 115.700 -0.085 0.000 2.400 90 S HA -0.265 4.155 4.470 -0.082 0.000 0.232 90 S C 0.716 175.250 174.600 -0.111 0.000 1.025 90 S CA 3.216 61.357 58.200 -0.097 0.000 0.993 90 S CB 0.077 63.222 63.200 -0.091 0.000 0.808 90 S HN -0.589 7.526 8.310 -0.095 0.138 0.478 91 E N -3.835 116.270 120.200 -0.159 0.000 2.452 91 E HA 0.090 4.365 4.350 -0.125 0.000 0.197 91 E C -0.087 176.394 176.600 -0.198 0.000 1.022 91 E CA 0.280 56.578 56.400 -0.171 0.000 0.890 91 E CB 1.268 30.846 29.700 -0.203 0.000 0.918 91 E HN -0.657 7.469 8.360 -0.187 0.122 0.496 92 R N -3.182 117.176 120.500 -0.237 0.000 2.739 92 R HA 0.166 4.388 4.340 -0.196 0.000 0.271 92 R C -1.396 174.730 176.300 -0.289 0.000 1.010 92 R CA -1.111 54.841 56.100 -0.247 0.000 0.897 92 R CB 2.786 32.924 30.300 -0.271 0.000 1.236 92 R HN -0.746 7.199 8.270 -0.235 0.184 0.466 93 A N -0.660 121.997 122.820 -0.272 0.000 1.970 93 A HA -0.083 4.075 4.320 -0.270 0.000 0.216 93 A C 0.470 177.804 177.584 -0.416 0.000 1.170 93 A CA 2.443 54.305 52.037 -0.293 0.000 0.645 93 A CB -0.132 18.721 19.000 -0.245 0.000 0.816 93 A HN 0.419 8.435 8.150 -0.223 0.000 0.447 94 A N -5.658 116.905 122.820 -0.428 0.000 3.779 94 A HA -0.259 3.845 4.320 -0.359 0.000 0.240 94 A C -0.301 177.180 177.584 -0.171 0.000 0.903 94 A CA 0.597 52.360 52.037 -0.457 0.000 1.633 94 A CB -1.812 16.550 19.000 -1.065 0.000 0.917 94 A HN 0.122 8.084 8.150 -0.312 0.000 0.761 95 G N -4.992 103.727 108.800 -0.135 0.000 3.033 95 G HA2 -0.088 3.847 3.960 -0.042 0.000 0.208 95 G HA3 -0.088 3.870 3.960 -0.005 0.000 0.208 95 G C -0.353 174.522 174.900 -0.041 0.000 1.006 95 G CA -0.231 44.841 45.100 -0.047 0.000 0.808 95 G HN -0.068 8.010 8.290 -0.182 0.102 0.499 96 L N -3.116 118.027 121.223 -0.134 0.000 2.479 96 L HA 0.262 4.556 4.340 -0.076 0.000 0.248 96 L C 0.460 177.252 176.870 -0.131 0.000 1.205 96 L CA -0.827 53.852 54.840 -0.268 0.000 0.817 96 L CB 0.846 42.362 42.059 -0.905 0.000 1.162 96 L HN -0.786 7.353 8.230 -0.152 0.000 0.486 97 S N -0.239 115.494 115.700 0.054 0.000 2.372 97 S HA -0.398 4.145 4.470 0.123 0.000 0.227 97 S C -0.340 174.260 174.600 -0.001 0.000 1.044 97 S CA 2.566 60.859 58.200 0.155 0.000 1.050 97 S CB 0.228 63.651 63.200 0.372 0.000 0.901 97 S HN 0.113 8.540 8.310 0.195 0.000 0.447 98 S N -5.653 109.907 115.700 -0.232 0.000 2.618 98 S HA 0.095 4.341 4.470 -0.373 0.000 0.277 98 S C -1.892 172.031 174.600 -1.129 0.000 1.138 98 S CA -1.128 56.661 58.200 -0.685 0.000 0.844 98 S CB 2.404 65.180 63.200 -0.706 0.000 1.127 98 S HN -0.445 7.782 8.310 -0.136 0.002 0.474 99 R N 0.422 120.467 120.500 -0.759 0.000 2.574 99 R HA -0.041 4.093 4.340 -0.344 0.000 0.266 99 R C 0.182 176.159 176.300 -0.539 0.000 1.157 99 R CA -0.571 55.235 56.100 -0.491 0.000 1.187 99 R CB 1.087 31.234 30.300 -0.255 0.000 1.179 99 R HN -0.003 7.939 8.270 -0.547 0.000 0.600 100 L N -5.399 115.721 121.223 -0.172 0.000 2.347 100 L HA -0.250 4.185 4.340 0.159 0.000 0.249 100 L C 0.926 177.851 176.870 0.092 0.000 1.260 100 L CA 0.284 55.136 54.840 0.019 0.000 0.815 100 L CB -0.471 41.564 42.059 -0.041 0.000 1.096 100 L HN 0.023 8.210 8.230 -0.072 0.000 0.604 101 V N -5.493 114.565 119.914 0.240 0.000 2.678 101 V HA -0.412 3.934 4.120 0.262 -0.069 0.304 101 V C 0.334 176.508 176.094 0.133 0.000 1.086 101 V CA 0.699 63.135 62.300 0.227 0.000 1.246 101 V CB -0.855 31.122 31.823 0.256 0.000 0.861 101 V HN -0.434 7.949 8.190 0.323 0.000 0.491 102 V N 6.971 126.951 119.914 0.110 0.000 2.300 102 V HA 0.055 4.187 4.120 0.020 0.000 0.241 102 V C -0.473 175.661 176.094 0.066 0.000 1.034 102 V CA 2.114 64.446 62.300 0.054 0.000 1.021 102 V CB -1.733 30.115 31.823 0.041 0.000 0.662 102 V HN -0.039 8.241 8.190 0.150 0.000 0.458 103 P HA 0.154 4.604 4.420 0.050 0.000 0.329 103 P C -1.294 176.065 177.300 0.098 0.000 1.319 103 P CA -0.838 62.304 63.100 0.069 0.000 0.742 103 P CB 0.533 32.268 31.700 0.057 0.000 1.564 104 S N -1.126 114.624 115.700 0.084 0.000 2.659 104 S HA 0.299 4.895 4.470 0.208 0.000 0.312 104 S C 0.009 174.666 174.600 0.096 0.000 1.114 104 S CA -1.279 56.998 58.200 0.128 0.000 1.063 104 S CB 2.034 65.276 63.200 0.069 0.000 0.996 104 S HN -0.056 8.284 8.310 0.050 0.000 0.478 105 H N 3.817 122.901 119.070 0.025 0.000 2.472 105 H HA -0.354 4.193 4.556 -0.014 0.000 0.296 105 H C 0.344 175.655 175.328 -0.029 0.000 1.120 105 H CA 1.523 57.566 56.048 -0.008 0.000 1.250 105 H CB 0.050 29.802 29.762 -0.017 0.000 1.366 105 H HN 0.322 8.879 8.280 0.462 0.000 0.524 106 K N 0.000 119.908 120.400 -0.820 0.000 2.780 106 K HA 0.000 3.868 4.320 -0.753 0.000 0.191 106 K CA 0.000 55.931 56.287 -0.594 0.000 0.838 106 K CB 0.000 32.291 32.500 -0.348 0.000 1.064 106 K HN 0.000 7.789 8.250 -0.703 0.039 0.543