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 2kko_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAGQSDRKAA LLDQVARVGK ALANGRRLQI LDLLAQGERA VEAIATATGM DATA SEQUENCE NLTTASANLQ ALKSGGLVEA RREGTRQYYR IAGEDVARLF ALVQVVADEH DATA SEQUENCE LEHHHHHH 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 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 A N 2.094 124.915 122.820 0.002 0.000 2.526 2 A HA -0.021 4.301 4.320 0.002 0.000 0.267 2 A C 0.828 178.413 177.584 0.002 0.000 1.095 2 A CA 0.613 52.651 52.037 0.002 0.000 0.775 2 A CB -0.420 18.581 19.000 0.002 0.000 1.036 2 A HN -0.043 8.108 8.150 0.002 0.000 0.510 3 G N 3.357 112.159 108.800 0.002 0.000 2.557 3 G HA2 -0.291 3.670 3.960 0.002 0.000 0.292 3 G HA3 -0.291 3.670 3.960 0.002 0.000 0.292 3 G C -1.193 173.709 174.900 0.002 0.000 1.162 3 G CA 0.245 45.347 45.100 0.002 0.000 0.964 3 G HN 0.392 8.683 8.290 0.002 0.000 0.541 4 Q N 0.258 120.059 119.800 0.002 0.000 2.541 4 Q HA 0.021 4.363 4.340 0.003 0.000 0.259 4 Q C -1.805 174.197 176.000 0.003 0.000 0.974 4 Q CA -0.879 54.925 55.803 0.003 0.000 0.955 4 Q CB 1.756 30.496 28.738 0.003 0.000 1.517 4 Q HN -0.007 8.264 8.270 0.002 0.000 0.412 5 S N 3.801 119.503 115.700 0.003 0.000 2.399 5 S HA 0.184 4.656 4.470 0.003 0.000 0.301 5 S C -0.397 174.205 174.600 0.003 0.000 1.093 5 S CA -0.257 57.945 58.200 0.003 0.000 1.077 5 S CB 0.141 63.343 63.200 0.003 0.000 0.980 5 S HN 0.412 8.723 8.310 0.003 0.000 0.494 6 D N 5.194 125.596 120.400 0.003 0.000 2.340 6 D HA 0.178 4.821 4.640 0.004 0.000 0.217 6 D C 0.795 177.097 176.300 0.004 0.000 1.081 6 D CA 0.364 54.366 54.000 0.004 0.000 0.842 6 D CB 0.679 41.481 40.800 0.003 0.000 0.934 6 D HN 0.717 9.089 8.370 0.003 0.000 0.511 7 R N 0.174 120.676 120.500 0.004 0.000 2.241 7 R HA -0.223 4.120 4.340 0.004 0.000 0.224 7 R C 1.664 177.967 176.300 0.005 0.000 1.101 7 R CA 2.020 58.122 56.100 0.004 0.000 0.995 7 R CB -0.377 29.926 30.300 0.004 0.000 0.870 7 R HN 0.284 8.471 8.270 0.004 0.085 0.463 8 K N 0.655 121.058 120.400 0.005 0.000 2.280 8 K HA -0.223 4.100 4.320 0.006 0.000 0.202 8 K C 0.996 177.599 176.600 0.006 0.000 1.047 8 K CA 2.343 58.633 56.287 0.005 0.000 0.942 8 K CB -0.202 32.301 32.500 0.005 0.000 0.739 8 K HN -0.235 7.965 8.250 0.005 0.052 0.457 9 A N -1.809 121.015 122.820 0.005 0.000 1.969 9 A HA -0.144 4.180 4.320 0.005 0.000 0.218 9 A C 1.677 179.264 177.584 0.006 0.000 1.169 9 A CA 2.722 54.763 52.037 0.005 0.000 0.635 9 A CB -0.855 18.148 19.000 0.005 0.000 0.810 9 A HN 0.061 8.054 8.150 0.005 0.160 0.445 10 A N -1.676 121.148 122.820 0.006 0.000 2.014 10 A HA -0.150 4.173 4.320 0.006 0.000 0.218 10 A C 1.726 179.314 177.584 0.007 0.000 1.163 10 A CA 2.390 54.431 52.037 0.006 0.000 0.652 10 A CB -0.744 18.259 19.000 0.006 0.000 0.808 10 A HN -0.299 7.714 8.150 0.005 0.141 0.449 11 L N -0.584 120.643 121.223 0.007 0.000 2.072 11 L HA -0.324 4.021 4.340 0.009 0.000 0.205 11 L C 1.569 178.444 176.870 0.009 0.000 1.079 11 L CA 2.818 57.663 54.840 0.008 0.000 0.752 11 L CB 0.248 42.311 42.059 0.008 0.000 0.906 11 L HN -0.753 7.332 8.230 0.007 0.149 0.436 12 L N -2.297 118.931 121.223 0.008 0.000 2.141 12 L HA -0.481 3.865 4.340 0.010 0.000 0.209 12 L C 1.746 178.621 176.870 0.009 0.000 1.094 12 L CA 3.319 58.164 54.840 0.009 0.000 0.763 12 L CB -0.906 41.157 42.059 0.007 0.000 0.908 12 L HN 0.196 8.430 8.230 0.007 0.000 0.437 13 D N -0.483 119.921 120.400 0.008 0.000 2.123 13 D HA -0.404 4.240 4.640 0.008 0.000 0.196 13 D C 2.305 178.610 176.300 0.009 0.000 0.992 13 D CA 4.148 58.153 54.000 0.008 0.000 0.833 13 D CB -0.012 40.793 40.800 0.007 0.000 0.954 13 D HN 0.021 8.198 8.370 0.008 0.197 0.455 14 Q N -0.051 119.755 119.800 0.010 0.000 2.119 14 Q HA -0.245 4.101 4.340 0.011 0.000 0.201 14 Q C 2.458 178.466 176.000 0.014 0.000 0.972 14 Q CA 2.687 58.497 55.803 0.012 0.000 0.847 14 Q CB -0.384 28.361 28.738 0.012 0.000 0.903 14 Q HN -0.618 7.571 8.270 0.010 0.087 0.433 15 V N 0.556 120.479 119.914 0.014 0.000 2.343 15 V HA -0.513 3.618 4.120 0.019 0.000 0.247 15 V C 1.881 177.985 176.094 0.016 0.000 1.051 15 V CA 4.217 66.526 62.300 0.016 0.000 1.036 15 V CB -0.483 31.349 31.823 0.015 0.000 0.654 15 V HN -0.240 7.885 8.190 0.012 0.073 0.451 16 A N -1.535 121.293 122.820 0.013 0.000 1.969 16 A HA -0.265 4.063 4.320 0.013 0.000 0.218 16 A C 1.823 179.414 177.584 0.013 0.000 1.169 16 A CA 3.035 55.080 52.037 0.012 0.000 0.635 16 A CB -0.799 18.207 19.000 0.010 0.000 0.810 16 A HN 0.504 8.550 8.150 0.012 0.110 0.445 17 R N -0.633 119.875 120.500 0.012 0.000 2.070 17 R HA -0.256 4.090 4.340 0.010 0.000 0.233 17 R C 2.293 178.601 176.300 0.013 0.000 1.137 17 R CA 3.344 59.451 56.100 0.012 0.000 0.945 17 R CB 0.150 30.457 30.300 0.011 0.000 0.845 17 R HN -0.168 7.984 8.270 0.012 0.125 0.430 18 V N -5.620 114.305 119.914 0.017 0.000 2.515 18 V HA -0.260 3.870 4.120 0.017 0.000 0.250 18 V C 1.648 177.757 176.094 0.025 0.000 1.058 18 V CA 3.091 65.403 62.300 0.021 0.000 1.064 18 V CB -0.525 31.314 31.823 0.026 0.000 0.675 18 V HN -0.062 8.138 8.190 0.017 0.000 0.461 19 G N 0.190 109.005 108.800 0.024 0.000 2.402 19 G HA2 -0.337 3.644 3.960 0.034 0.000 0.216 19 G HA3 -0.337 3.637 3.960 0.023 0.000 0.216 19 G C 0.781 175.694 174.900 0.021 0.000 1.162 19 G CA 2.072 47.187 45.100 0.026 0.000 0.777 19 G HN -0.071 8.137 8.290 0.021 0.095 0.539 20 K N 1.659 122.068 120.400 0.015 0.000 2.097 20 K HA -0.405 3.921 4.320 0.011 0.000 0.206 20 K C 2.136 178.741 176.600 0.008 0.000 1.049 20 K CA 2.991 59.284 56.287 0.011 0.000 0.933 20 K CB -0.091 32.414 32.500 0.008 0.000 0.717 20 K HN 0.147 8.301 8.250 0.014 0.105 0.442 21 A N -1.540 121.285 122.820 0.007 0.000 1.898 21 A HA -0.226 4.090 4.320 -0.006 0.000 0.216 21 A C 2.238 179.822 177.584 0.001 0.000 1.181 21 A CA 2.872 54.909 52.037 -0.001 0.000 0.620 21 A CB -0.376 18.621 19.000 -0.004 0.000 0.819 21 A HN -0.577 7.483 8.150 0.010 0.096 0.442 22 L N -1.048 120.187 121.223 0.019 0.000 2.109 22 L HA -0.127 4.230 4.340 0.029 0.000 0.207 22 L C 0.071 176.968 176.870 0.044 0.000 1.086 22 L CA 1.267 56.132 54.840 0.041 0.000 0.760 22 L CB 0.717 42.821 42.059 0.076 0.000 0.910 22 L HN -0.363 7.802 8.230 0.023 0.079 0.437 23 A N -1.708 121.131 122.820 0.032 0.000 2.655 23 A HA -0.203 4.137 4.320 0.035 0.000 0.297 23 A C -1.552 176.043 177.584 0.019 0.000 1.461 23 A CA 1.542 53.596 52.037 0.027 0.000 1.146 23 A CB -1.587 17.425 19.000 0.020 0.000 1.108 23 A HN 0.048 8.108 8.150 0.027 0.106 0.550 24 N N 1.817 120.530 118.700 0.022 0.000 2.403 24 N HA -0.044 4.702 4.740 0.010 0.000 0.321 24 N C 1.143 176.664 175.510 0.019 0.000 0.721 24 N CA 0.717 53.775 53.050 0.013 0.000 0.574 24 N CB 1.718 40.206 38.487 0.002 0.000 2.381 24 N HN -0.215 8.185 8.380 0.033 0.000 1.152 25 G N 1.496 110.315 108.800 0.032 0.000 3.206 25 G HA2 -0.429 3.567 3.960 0.061 0.000 0.217 25 G HA3 -0.429 3.550 3.960 0.032 0.000 0.217 25 G C 0.897 175.817 174.900 0.033 0.000 1.350 25 G CA 1.082 46.206 45.100 0.041 0.000 0.836 25 G HN -0.139 8.175 8.290 0.040 0.000 0.548 26 R N 2.757 123.265 120.500 0.014 0.000 2.092 26 R HA -0.220 4.125 4.340 0.010 0.000 0.231 26 R C 2.314 178.607 176.300 -0.012 0.000 1.119 26 R CA 2.504 58.605 56.100 0.003 0.000 0.970 26 R CB -0.056 30.241 30.300 -0.005 0.000 0.864 26 R HN -0.360 7.942 8.270 0.010 -0.026 0.440 27 R N -1.897 118.590 120.500 -0.021 0.000 2.280 27 R HA -0.204 4.099 4.340 -0.063 0.000 0.207 27 R C 1.136 177.396 176.300 -0.066 0.000 1.043 27 R CA 2.330 58.400 56.100 -0.050 0.000 1.006 27 R CB -0.306 29.962 30.300 -0.053 0.000 0.885 27 R HN -0.200 8.350 8.270 -0.012 -0.287 0.467 28 L N -1.277 119.936 121.223 -0.017 0.000 2.313 28 L HA -0.217 4.045 4.340 -0.130 0.000 0.214 28 L C 1.649 178.518 176.870 -0.000 0.000 1.119 28 L CA 2.097 56.937 54.840 0.001 0.000 0.809 28 L CB -0.556 41.615 42.059 0.186 0.000 0.933 28 L HN -0.443 7.604 8.230 0.013 0.191 0.449 29 Q N -1.040 118.765 119.800 0.008 0.000 2.226 29 Q HA -0.281 4.088 4.340 0.048 0.000 0.204 29 Q C 2.626 178.605 176.000 -0.036 0.000 0.975 29 Q CA 2.955 58.764 55.803 0.008 0.000 0.866 29 Q CB -0.504 28.236 28.738 0.003 0.000 0.915 29 Q HN -0.424 7.709 8.270 0.007 0.142 0.440 30 I N -0.347 120.172 120.570 -0.085 0.000 2.233 30 I HA -0.413 3.707 4.170 -0.083 0.000 0.243 30 I C 1.518 177.542 176.117 -0.155 0.000 1.093 30 I CA 3.312 64.544 61.300 -0.113 0.000 1.380 30 I CB -0.260 37.654 38.000 -0.143 0.000 1.067 30 I HN -0.852 7.167 8.210 -0.086 0.139 0.413 31 L N -1.027 120.024 121.223 -0.286 0.000 2.046 31 L HA -0.522 3.609 4.340 -0.348 0.000 0.208 31 L C 2.049 178.709 176.870 -0.350 0.000 1.077 31 L CA 3.456 57.996 54.840 -0.499 0.000 0.747 31 L CB -0.690 40.688 42.059 -1.135 0.000 0.896 31 L HN -0.730 7.329 8.230 -0.286 0.000 0.432 32 D N -0.930 119.378 120.400 -0.153 0.000 2.144 32 D HA -0.294 4.564 4.640 0.363 0.000 0.199 32 D C 2.239 178.582 176.300 0.071 0.000 0.984 32 D CA 3.723 57.817 54.000 0.156 0.000 0.834 32 D CB 0.502 41.438 40.800 0.228 0.000 0.955 32 D HN -0.060 8.206 8.370 -0.175 0.000 0.465 33 L N -0.716 120.516 121.223 0.014 0.000 2.109 33 L HA -0.150 4.210 4.340 0.033 0.000 0.207 33 L C 1.685 178.565 176.870 0.017 0.000 1.086 33 L CA 2.315 57.165 54.840 0.017 0.000 0.760 33 L CB 0.327 42.387 42.059 0.002 0.000 0.910 33 L HN -0.686 7.430 8.230 -0.018 0.103 0.437 34 L N -1.994 119.225 121.223 -0.007 0.000 2.240 34 L HA 0.002 4.590 4.340 0.032 -0.229 0.211 34 L C 2.783 179.666 176.870 0.023 0.000 1.106 34 L CA 2.152 56.998 54.840 0.010 0.000 0.793 34 L CB -0.565 41.490 42.059 -0.007 0.000 0.927 34 L HN 0.242 8.363 8.230 -0.042 0.083 0.446 35 A N -0.887 121.950 122.820 0.029 0.000 2.121 35 A HA -0.174 4.181 4.320 0.058 0.000 0.218 35 A C 0.689 178.309 177.584 0.060 0.000 1.154 35 A CA 2.449 54.526 52.037 0.066 0.000 0.679 35 A CB -0.778 18.305 19.000 0.137 0.000 0.795 35 A HN 0.123 8.261 8.150 0.012 0.019 0.458 36 Q N -4.080 115.750 119.800 0.051 0.000 2.319 36 Q HA 0.020 4.386 4.340 0.043 0.000 0.202 36 Q C -0.752 175.271 176.000 0.038 0.000 0.896 36 Q CA -0.646 55.183 55.803 0.044 0.000 0.942 36 Q CB 0.463 29.226 28.738 0.042 0.000 1.083 36 Q HN -0.508 7.614 8.270 0.048 0.176 0.510 37 G N -1.860 106.964 108.800 0.040 0.000 2.351 37 G HA2 -0.134 3.847 3.960 0.034 0.000 0.472 37 G HA3 -0.134 3.851 3.960 0.040 0.000 0.472 37 G C -2.605 172.329 174.900 0.056 0.000 1.570 37 G CA -0.766 44.358 45.100 0.041 0.000 0.921 37 G HN -0.638 7.463 8.290 0.041 0.214 0.674 38 E N 1.369 121.607 120.200 0.062 0.000 2.360 38 E HA 0.076 4.570 4.350 0.101 -0.083 0.269 38 E C -0.996 175.704 176.600 0.166 0.000 1.022 38 E CA 0.218 56.678 56.400 0.100 0.000 0.887 38 E CB 0.686 30.432 29.700 0.077 0.000 0.990 38 E HN 0.189 8.576 8.360 0.044 0.000 0.426 39 R N 2.764 123.388 120.500 0.207 0.000 2.774 39 R HA 0.367 4.887 4.340 0.300 0.000 0.272 39 R C -1.619 174.778 176.300 0.162 0.000 1.000 39 R CA -1.623 54.605 56.100 0.214 0.000 0.906 39 R CB 4.403 34.766 30.300 0.105 0.000 1.227 39 R HN -0.030 8.355 8.270 0.192 0.000 0.468 40 A N 1.378 124.163 122.820 -0.058 0.000 2.332 40 A HA 0.295 4.594 4.320 -0.353 -0.190 0.258 40 A C 1.196 178.728 177.584 -0.087 0.000 1.087 40 A CA -0.840 51.004 52.037 -0.321 0.000 0.802 40 A CB 1.055 19.650 19.000 -0.675 0.000 1.042 40 A HN 0.451 8.592 8.150 -0.015 0.000 0.489 41 V N 1.620 121.514 119.914 -0.034 0.000 2.282 41 V HA -0.464 3.655 4.120 -0.001 0.000 0.249 41 V C 1.936 178.002 176.094 -0.046 0.000 1.057 41 V CA 4.754 67.052 62.300 -0.002 0.000 1.032 41 V CB -1.030 30.814 31.823 0.037 0.000 0.645 41 V HN 0.001 8.155 8.190 -0.060 0.000 0.447 42 E N -0.453 119.709 120.200 -0.064 0.000 2.085 42 E HA -0.454 3.871 4.350 -0.043 0.000 0.194 42 E C 1.687 178.261 176.600 -0.043 0.000 0.994 42 E CA 3.765 60.133 56.400 -0.053 0.000 0.801 42 E CB -0.445 29.218 29.700 -0.060 0.000 0.743 42 E HN 0.430 8.737 8.360 -0.088 0.000 0.453 43 A N -0.672 122.120 122.820 -0.047 0.000 1.872 43 A HA -0.174 4.136 4.320 -0.017 0.000 0.214 43 A C 2.543 180.117 177.584 -0.017 0.000 1.187 43 A CA 2.870 54.893 52.037 -0.023 0.000 0.614 43 A CB -0.708 18.287 19.000 -0.009 0.000 0.826 43 A HN -0.753 7.254 8.150 -0.072 0.100 0.442 44 I N -1.060 119.497 120.570 -0.023 0.000 2.179 44 I HA -0.632 3.527 4.170 -0.017 0.000 0.242 44 I C 1.974 178.067 176.117 -0.040 0.000 1.088 44 I CA 4.252 65.534 61.300 -0.030 0.000 1.357 44 I CB -0.278 37.692 38.000 -0.050 0.000 1.051 44 I HN 0.095 8.289 8.210 -0.026 0.000 0.409 45 A N 0.040 122.832 122.820 -0.047 0.000 1.865 45 A HA -0.275 4.013 4.320 -0.053 0.000 0.217 45 A C 2.139 179.704 177.584 -0.031 0.000 1.191 45 A CA 3.271 55.281 52.037 -0.045 0.000 0.623 45 A CB -0.626 18.346 19.000 -0.046 0.000 0.826 45 A HN 0.366 8.486 8.150 -0.049 0.000 0.444 46 T N 0.766 115.306 114.554 -0.025 0.000 2.788 46 T HA -0.410 3.930 4.350 -0.017 0.000 0.268 46 T C 1.798 176.491 174.700 -0.012 0.000 1.044 46 T CA 4.252 66.342 62.100 -0.017 0.000 1.139 46 T CB -0.024 68.835 68.868 -0.014 0.000 0.867 46 T HN -0.546 7.677 8.240 -0.027 0.000 0.454 47 A N 0.334 123.147 122.820 -0.011 0.000 1.933 47 A HA -0.125 4.193 4.320 -0.002 0.000 0.218 47 A C 1.530 179.110 177.584 -0.006 0.000 1.175 47 A CA 2.670 54.704 52.037 -0.005 0.000 0.628 47 A CB -0.441 18.558 19.000 -0.001 0.000 0.814 47 A HN -0.172 7.958 8.150 -0.014 0.012 0.444 48 T N -5.755 108.792 114.554 -0.013 0.000 3.081 48 T HA -0.023 4.323 4.350 -0.007 0.000 0.250 48 T C 0.848 175.540 174.700 -0.013 0.000 1.100 48 T CA 0.055 62.147 62.100 -0.013 0.000 1.038 48 T CB 0.664 69.518 68.868 -0.023 0.000 0.962 48 T HN -0.442 7.770 8.240 -0.019 0.016 0.516 49 G N 2.087 110.879 108.800 -0.013 0.000 2.182 49 G HA2 -0.419 3.535 3.960 -0.011 0.000 0.248 49 G HA3 -0.419 3.536 3.960 -0.009 0.000 0.248 49 G C -1.213 173.678 174.900 -0.016 0.000 1.042 49 G CA 0.245 45.337 45.100 -0.012 0.000 0.775 49 G HN -0.637 7.457 8.290 -0.014 0.187 0.501 50 M N -0.942 118.645 119.600 -0.022 0.000 2.664 50 M HA 0.052 4.518 4.480 -0.022 0.000 0.314 50 M C -1.603 174.680 176.300 -0.027 0.000 1.200 50 M CA -0.821 54.463 55.300 -0.026 0.000 0.916 50 M CB 2.431 35.010 32.600 -0.035 0.000 1.717 50 M HN -0.026 8.148 8.290 -0.024 0.102 0.470 51 N N 1.301 119.985 118.700 -0.026 0.000 2.513 51 N HA -0.031 4.696 4.740 -0.022 0.000 0.268 51 N C 1.418 176.910 175.510 -0.031 0.000 1.180 51 N CA -0.349 52.686 53.050 -0.025 0.000 0.948 51 N CB 0.824 39.299 38.487 -0.020 0.000 1.083 51 N HN 0.084 8.449 8.380 -0.025 0.000 0.455 52 L N 5.123 126.329 121.223 -0.029 0.000 2.042 52 L HA -0.299 4.016 4.340 -0.041 0.000 0.210 52 L C 1.832 178.684 176.870 -0.031 0.000 1.076 52 L CA 3.922 58.743 54.840 -0.032 0.000 0.749 52 L CB -0.160 41.883 42.059 -0.026 0.000 0.893 52 L HN 0.618 8.834 8.230 -0.024 0.000 0.432 53 T N -0.412 114.127 114.554 -0.024 0.000 2.708 53 T HA -0.411 3.929 4.350 -0.016 0.000 0.266 53 T C 1.650 176.334 174.700 -0.026 0.000 1.037 53 T CA 5.442 67.530 62.100 -0.020 0.000 1.146 53 T CB -0.712 68.147 68.868 -0.015 0.000 0.865 53 T HN -0.393 7.984 8.240 -0.021 -0.149 0.435 54 T N 3.827 118.363 114.554 -0.030 0.000 2.821 54 T HA -0.308 4.024 4.350 -0.030 0.000 0.267 54 T C 1.069 175.737 174.700 -0.052 0.000 1.046 54 T CA 3.689 65.768 62.100 -0.035 0.000 1.139 54 T CB -0.308 68.541 68.868 -0.031 0.000 0.871 54 T HN -0.318 7.906 8.240 -0.028 0.000 0.454 55 A N 2.515 125.297 122.820 -0.063 0.000 1.877 55 A HA -0.238 4.154 4.320 -0.104 -0.135 0.216 55 A C 1.789 179.295 177.584 -0.129 0.000 1.186 55 A CA 3.023 55.000 52.037 -0.099 0.000 0.620 55 A CB -0.892 18.049 19.000 -0.099 0.000 0.822 55 A HN 0.491 8.535 8.150 -0.052 0.075 0.443 56 S N -1.181 114.466 115.700 -0.089 0.000 2.383 56 S HA -0.378 4.028 4.470 -0.105 0.000 0.229 56 S C 2.019 176.586 174.600 -0.056 0.000 1.030 56 S CA 3.192 61.353 58.200 -0.065 0.000 1.002 56 S CB -0.529 62.667 63.200 -0.007 0.000 0.829 56 S HN 0.043 8.315 8.310 -0.063 0.000 0.467 57 A N 0.527 123.319 122.820 -0.046 0.000 1.858 57 A HA -0.292 4.016 4.320 -0.019 0.000 0.216 57 A C 1.916 179.471 177.584 -0.048 0.000 1.190 57 A CA 3.287 55.303 52.037 -0.034 0.000 0.617 57 A CB -0.642 18.341 19.000 -0.028 0.000 0.827 57 A HN -0.342 7.689 8.150 -0.046 0.092 0.443 58 N N -2.684 115.973 118.700 -0.071 0.000 2.416 58 N HA -0.146 4.561 4.740 -0.054 0.000 0.177 58 N C 2.047 177.488 175.510 -0.115 0.000 1.036 58 N CA 2.003 55.007 53.050 -0.077 0.000 0.901 58 N CB -0.563 37.880 38.487 -0.073 0.000 0.976 58 N HN -0.403 7.931 8.380 -0.077 0.000 0.444 59 L N 0.627 121.739 121.223 -0.186 0.000 2.093 59 L HA -0.426 3.731 4.340 -0.305 0.000 0.208 59 L C 1.950 178.749 176.870 -0.118 0.000 1.085 59 L CA 3.525 58.179 54.840 -0.310 0.000 0.755 59 L CB -0.427 41.195 42.059 -0.728 0.000 0.904 59 L HN 0.443 8.562 8.230 -0.184 0.000 0.435 60 Q N -1.870 117.908 119.800 -0.037 0.000 2.167 60 Q HA -0.381 4.015 4.340 0.093 0.000 0.202 60 Q C 2.639 178.647 176.000 0.013 0.000 0.970 60 Q CA 3.264 59.088 55.803 0.035 0.000 0.855 60 Q CB -0.437 28.322 28.738 0.034 0.000 0.911 60 Q HN -0.103 8.130 8.270 -0.061 0.000 0.438 61 A N 1.113 123.925 122.820 -0.015 0.000 1.902 61 A HA -0.159 4.159 4.320 -0.004 0.000 0.217 61 A C 1.929 179.506 177.584 -0.012 0.000 1.181 61 A CA 2.959 54.988 52.037 -0.013 0.000 0.623 61 A CB -0.471 18.515 19.000 -0.024 0.000 0.818 61 A HN -0.457 7.571 8.150 -0.032 0.103 0.443 62 L N -3.092 118.114 121.223 -0.028 0.000 2.156 62 L HA -0.407 3.919 4.340 -0.023 0.000 0.208 62 L C 1.790 178.666 176.870 0.011 0.000 1.095 62 L CA 2.531 57.356 54.840 -0.025 0.000 0.770 62 L CB -0.493 41.528 42.059 -0.063 0.000 0.914 62 L HN -0.009 8.114 8.230 -0.050 0.078 0.439 63 K N 0.363 120.788 120.400 0.042 0.000 2.025 63 K HA -0.223 4.401 4.320 0.086 -0.253 0.207 63 K C 2.530 179.157 176.600 0.046 0.000 1.049 63 K CA 2.996 59.330 56.287 0.078 0.000 0.933 63 K CB 0.183 32.768 32.500 0.141 0.000 0.714 63 K HN 0.294 8.354 8.250 0.032 0.210 0.438 64 S N -2.446 113.274 115.700 0.034 0.000 2.423 64 S HA -0.201 4.283 4.470 0.024 0.000 0.231 64 S C 1.793 176.403 174.600 0.017 0.000 1.014 64 S CA 2.530 60.743 58.200 0.023 0.000 0.965 64 S CB -0.083 63.128 63.200 0.018 0.000 0.785 64 S HN 0.067 8.289 8.310 0.033 0.107 0.495 65 G N -0.160 108.649 108.800 0.014 0.000 2.422 65 G HA2 -0.108 3.859 3.960 0.012 0.000 0.218 65 G HA3 -0.108 3.857 3.960 0.009 0.000 0.218 65 G C -0.576 174.333 174.900 0.015 0.000 1.140 65 G CA 0.677 45.784 45.100 0.012 0.000 0.775 65 G HN -0.516 7.684 8.290 0.013 0.099 0.545 66 G N -2.083 106.728 108.800 0.019 0.000 2.143 66 G HA2 -0.172 3.857 3.960 0.023 0.000 0.175 66 G HA3 -0.172 3.799 3.960 0.019 0.000 0.175 66 G C -0.290 174.622 174.900 0.020 0.000 1.004 66 G CA -0.249 44.863 45.100 0.020 0.000 0.671 66 G HN -0.939 7.228 8.290 0.022 0.136 0.512 67 L N -1.483 119.749 121.223 0.015 0.000 2.145 67 L HA 0.149 4.493 4.340 0.006 0.000 0.201 67 L C -0.186 176.691 176.870 0.011 0.000 1.075 67 L CA 1.350 56.191 54.840 0.002 0.000 0.773 67 L CB 0.892 42.936 42.059 -0.026 0.000 0.936 67 L HN -0.004 8.235 8.230 0.014 0.000 0.451 68 V N -8.245 111.691 119.914 0.038 0.000 2.960 68 V HA 0.647 4.982 4.120 0.065 -0.175 0.315 68 V C -1.223 174.946 176.094 0.125 0.000 1.087 68 V CA -2.855 59.499 62.300 0.090 0.000 0.982 68 V CB 3.412 35.314 31.823 0.132 0.000 1.039 68 V HN -0.820 7.393 8.190 0.039 0.000 0.437 69 E N 0.612 120.877 120.200 0.109 0.000 2.423 69 E HA 0.457 4.832 4.350 0.041 0.000 0.269 69 E C -2.049 174.476 176.600 -0.125 0.000 0.948 69 E CA -2.521 53.893 56.400 0.023 0.000 0.802 69 E CB 5.094 34.790 29.700 -0.006 0.000 1.339 69 E HN 1.045 9.359 8.360 0.106 0.109 0.445 70 A N 0.045 122.697 122.820 -0.280 0.000 2.386 70 A HA 0.885 5.020 4.320 -0.598 -0.173 0.311 70 A C -1.359 176.087 177.584 -0.231 0.000 1.068 70 A CA -1.422 50.308 52.037 -0.512 0.000 0.743 70 A CB 2.949 21.433 19.000 -0.862 0.000 1.258 70 A HN 0.291 8.334 8.150 -0.177 0.000 0.429 71 R N 2.069 122.478 120.500 -0.152 0.000 2.670 71 R HA 0.326 4.626 4.340 -0.066 0.000 0.289 71 R C -1.595 174.713 176.300 0.014 0.000 0.965 71 R CA -0.954 55.113 56.100 -0.055 0.000 0.899 71 R CB 3.639 33.917 30.300 -0.036 0.000 1.173 71 R HN 0.914 8.979 8.270 -0.159 0.110 0.456 72 R N 5.591 126.098 120.500 0.011 0.000 2.215 72 R HA 0.455 5.017 4.340 0.088 -0.169 0.337 72 R C -0.756 175.587 176.300 0.072 0.000 1.010 72 R CA -0.845 55.286 56.100 0.051 0.000 0.871 72 R CB 0.504 30.811 30.300 0.012 0.000 1.134 72 R HN 0.473 8.734 8.270 -0.014 0.000 0.477 73 E N 8.614 128.916 120.200 0.170 0.000 2.063 73 E HA 0.156 4.526 4.350 0.032 0.000 0.265 73 E C -0.184 176.503 176.600 0.146 0.000 0.919 73 E CA -1.411 55.054 56.400 0.109 0.000 0.756 73 E CB 1.137 30.825 29.700 -0.020 0.000 1.120 73 E HN -0.243 8.315 8.360 0.330 0.000 0.414 74 G N 8.289 117.132 108.800 0.071 0.000 2.720 74 G HA2 -0.413 3.569 3.960 0.036 0.000 0.293 74 G HA3 -0.413 3.588 3.960 0.069 0.000 0.293 74 G C -0.073 174.856 174.900 0.049 0.000 1.256 74 G CA 1.587 46.721 45.100 0.058 0.000 0.974 74 G HN 0.509 8.826 8.290 0.043 0.000 0.551 75 T N 1.863 116.447 114.554 0.051 0.000 3.091 75 T HA 0.118 4.480 4.350 0.020 0.000 0.277 75 T C -0.318 174.387 174.700 0.009 0.000 0.996 75 T CA -0.770 61.345 62.100 0.025 0.000 0.897 75 T CB 1.091 69.968 68.868 0.014 0.000 1.109 75 T HN 0.177 8.456 8.240 0.065 0.000 0.534 76 R N 2.567 123.082 120.500 0.026 0.000 2.474 76 R HA 0.263 4.540 4.340 -0.105 0.000 0.295 76 R C -2.015 174.237 176.300 -0.080 0.000 0.980 76 R CA -0.968 55.079 56.100 -0.089 0.000 0.934 76 R CB 1.920 32.083 30.300 -0.229 0.000 1.101 76 R HN -0.649 7.620 8.270 0.093 0.057 0.469 77 Q N 3.520 123.226 119.800 -0.157 0.000 2.398 77 Q HA 0.313 4.761 4.340 -0.032 -0.128 0.251 77 Q C -1.190 174.712 176.000 -0.163 0.000 0.999 77 Q CA -0.679 55.061 55.803 -0.105 0.000 0.874 77 Q CB 1.255 29.954 28.738 -0.066 0.000 1.215 77 Q HN 0.462 8.630 8.270 -0.171 0.000 0.470 78 Y N 5.941 126.197 120.300 -0.072 0.000 2.313 78 Y HA 0.066 4.787 4.550 0.058 -0.137 0.332 78 Y C -0.788 175.052 175.900 -0.101 0.000 1.071 78 Y CA -0.511 57.576 58.100 -0.023 0.000 1.169 78 Y CB 1.107 39.555 38.460 -0.020 0.000 1.192 78 Y HN 0.742 9.172 8.280 0.250 0.000 0.487 79 Y N 3.347 123.709 120.300 0.102 0.000 2.342 79 Y HA 0.674 5.423 4.550 0.049 -0.171 0.334 79 Y C -1.037 174.894 175.900 0.051 0.000 1.067 79 Y CA -0.394 57.736 58.100 0.051 0.000 1.128 79 Y CB 2.707 41.171 38.460 0.006 0.000 1.200 79 Y HN 1.013 9.392 8.280 0.334 0.101 0.464 80 R N 0.317 120.912 120.500 0.159 0.000 2.740 80 R HA 0.429 4.827 4.340 0.096 0.000 0.273 80 R C -2.107 174.239 176.300 0.077 0.000 0.998 80 R CA -2.242 53.915 56.100 0.094 0.000 0.900 80 R CB 4.647 34.977 30.300 0.049 0.000 1.223 80 R HN 0.815 9.162 8.270 0.129 0.000 0.466 81 I N 3.120 123.717 120.570 0.044 0.000 2.752 81 I HA -0.262 4.038 4.170 0.022 -0.116 0.289 81 I C 0.745 176.879 176.117 0.028 0.000 1.197 81 I CA 2.016 63.331 61.300 0.025 0.000 1.432 81 I CB -0.196 37.810 38.000 0.011 0.000 1.359 81 I HN 0.602 8.835 8.210 0.038 0.000 0.571 82 A N 7.749 130.585 122.820 0.028 0.000 1.917 82 A HA -0.241 4.091 4.320 0.021 0.000 0.219 82 A C -0.417 177.178 177.584 0.017 0.000 1.182 82 A CA 2.109 54.159 52.037 0.022 0.000 0.633 82 A CB 0.426 19.439 19.000 0.023 0.000 0.819 82 A HN 0.749 8.792 8.150 0.027 0.122 0.448 83 G N -5.606 103.206 108.800 0.020 0.000 2.649 83 G HA2 0.275 4.245 3.960 0.016 0.000 0.290 83 G HA3 0.275 4.366 3.960 0.018 -0.121 0.290 83 G C -1.745 173.170 174.900 0.026 0.000 1.426 83 G CA -0.477 44.635 45.100 0.019 0.000 0.794 83 G HN -0.612 7.689 8.290 0.022 0.003 0.483 84 E N -1.562 118.653 120.200 0.025 0.000 2.333 84 E HA -0.366 4.006 4.350 0.037 0.000 0.198 84 E C 0.557 177.179 176.600 0.037 0.000 1.007 84 E CA 2.656 59.075 56.400 0.031 0.000 0.845 84 E CB -0.060 29.655 29.700 0.025 0.000 0.766 84 E HN 0.503 8.875 8.360 0.020 0.000 0.507 85 D N -0.091 120.328 120.400 0.032 0.000 2.103 85 D HA -0.297 4.362 4.640 0.031 0.000 0.190 85 D C 2.065 178.393 176.300 0.046 0.000 0.997 85 D CA 3.406 57.427 54.000 0.034 0.000 0.833 85 D CB -0.767 40.049 40.800 0.027 0.000 0.961 85 D HN 0.401 8.742 8.370 0.026 0.045 0.447 86 V N 0.006 119.948 119.914 0.047 0.000 2.453 86 V HA -0.361 3.799 4.120 0.068 0.000 0.247 86 V C 1.374 177.526 176.094 0.097 0.000 1.048 86 V CA 3.414 65.751 62.300 0.062 0.000 1.049 86 V CB -0.362 31.484 31.823 0.039 0.000 0.672 86 V HN -0.740 7.473 8.190 0.038 0.000 0.457 87 A N -0.017 122.853 122.820 0.082 0.000 1.877 87 A HA -0.315 4.088 4.320 0.137 0.000 0.216 87 A C 2.146 179.813 177.584 0.138 0.000 1.186 87 A CA 3.456 55.561 52.037 0.113 0.000 0.620 87 A CB -0.710 18.335 19.000 0.075 0.000 0.822 87 A HN -0.339 7.777 8.150 0.059 0.070 0.443 88 R N -2.274 118.279 120.500 0.089 0.000 2.148 88 R HA -0.267 4.111 4.340 0.063 0.000 0.227 88 R C 2.517 178.858 176.300 0.068 0.000 1.103 88 R CA 2.859 58.999 56.100 0.066 0.000 0.983 88 R CB -0.126 30.199 30.300 0.042 0.000 0.874 88 R HN 0.312 8.507 8.270 0.071 0.117 0.451 89 L N 0.536 121.811 121.223 0.087 0.000 2.056 89 L HA -0.334 4.039 4.340 0.054 0.000 0.207 89 L C 1.155 178.094 176.870 0.114 0.000 1.078 89 L CA 3.125 58.016 54.840 0.085 0.000 0.749 89 L CB -0.084 42.028 42.059 0.087 0.000 0.901 89 L HN -0.471 7.712 8.230 0.089 0.101 0.433 90 F N -0.060 119.898 119.950 0.013 0.000 2.186 90 F HA -0.426 4.108 4.527 0.013 0.000 0.299 90 F C 1.170 176.978 175.800 0.012 0.000 1.090 90 F CA 3.083 61.090 58.000 0.013 0.000 1.307 90 F CB -0.121 38.887 39.000 0.013 0.000 1.019 90 F HN 0.266 8.734 8.300 0.279 0.000 0.489 91 A N -0.259 122.558 122.820 -0.005 0.000 1.902 91 A HA -0.320 3.889 4.320 -0.185 0.000 0.217 91 A C 1.500 179.012 177.584 -0.119 0.000 1.181 91 A CA 3.042 55.023 52.037 -0.093 0.000 0.623 91 A CB -1.031 17.974 19.000 0.007 0.000 0.818 91 A HN 0.220 8.458 8.150 0.147 0.000 0.443 92 L N -0.896 120.291 121.223 -0.060 0.000 1.994 92 L HA -0.343 3.972 4.340 -0.041 0.000 0.208 92 L C 1.645 178.472 176.870 -0.072 0.000 1.071 92 L CA 3.064 57.877 54.840 -0.046 0.000 0.745 92 L CB 0.173 42.227 42.059 -0.008 0.000 0.892 92 L HN -0.161 7.860 8.230 -0.017 0.198 0.431 93 V N -4.823 115.034 119.914 -0.095 0.000 2.490 93 V HA -0.576 3.517 4.120 -0.045 0.000 0.250 93 V C 1.692 177.693 176.094 -0.155 0.000 1.061 93 V CA 3.536 65.777 62.300 -0.097 0.000 1.064 93 V CB -0.546 31.235 31.823 -0.071 0.000 0.670 93 V HN -0.054 8.086 8.190 -0.084 0.000 0.461 94 Q N 0.810 120.442 119.800 -0.281 0.000 2.046 94 Q HA -0.301 3.891 4.340 -0.247 0.000 0.200 94 Q C 2.462 178.379 176.000 -0.138 0.000 0.975 94 Q CA 3.318 58.959 55.803 -0.271 0.000 0.836 94 Q CB 0.241 28.738 28.738 -0.402 0.000 0.896 94 Q HN -0.542 7.498 8.270 -0.356 0.017 0.428 95 V N 1.177 121.022 119.914 -0.116 0.000 2.295 95 V HA -0.415 3.661 4.120 -0.073 0.000 0.246 95 V C 2.004 178.073 176.094 -0.042 0.000 1.049 95 V CA 4.625 66.881 62.300 -0.073 0.000 1.024 95 V CB -0.385 31.399 31.823 -0.065 0.000 0.648 95 V HN -0.046 8.061 8.190 -0.137 0.000 0.447 96 V N -0.221 119.684 119.914 -0.016 0.000 2.490 96 V HA -0.436 3.708 4.120 0.040 0.000 0.250 96 V C 0.861 177.036 176.094 0.135 0.000 1.061 96 V CA 2.979 65.313 62.300 0.058 0.000 1.064 96 V CB -0.656 31.209 31.823 0.070 0.000 0.670 96 V HN 0.203 8.372 8.190 -0.035 0.000 0.461 97 A N -1.430 121.424 122.820 0.057 0.000 1.898 97 A HA -0.212 4.177 4.320 0.116 0.000 0.214 97 A C 1.530 179.153 177.584 0.065 0.000 1.183 97 A CA 2.803 54.880 52.037 0.068 0.000 0.622 97 A CB -0.238 18.766 19.000 0.007 0.000 0.824 97 A HN -0.524 7.615 8.150 0.001 0.012 0.444 98 D N -0.949 119.457 120.400 0.010 0.000 2.092 98 D HA -0.342 4.301 4.640 0.005 0.000 0.193 98 D C 2.055 178.354 176.300 -0.002 0.000 0.994 98 D CA 3.755 57.752 54.000 -0.004 0.000 0.828 98 D CB 0.281 41.059 40.800 -0.036 0.000 0.963 98 D HN 0.147 8.332 8.370 -0.016 0.176 0.450 99 E N -3.569 116.604 120.200 -0.044 0.000 2.511 99 E HA -0.209 4.086 4.350 -0.091 0.000 0.196 99 E C 1.113 177.620 176.600 -0.155 0.000 1.066 99 E CA 1.310 57.639 56.400 -0.119 0.000 0.871 99 E CB -0.173 29.413 29.700 -0.189 0.000 0.863 99 E HN -0.242 8.091 8.360 -0.045 0.000 0.520 100 H N -0.444 118.645 119.070 0.032 0.000 2.439 100 H HA 0.060 4.713 4.556 0.162 0.000 0.299 100 H C 2.317 177.705 175.328 0.100 0.000 1.033 100 H CA 2.514 58.618 56.048 0.093 0.000 1.348 100 H CB 1.415 31.217 29.762 0.067 0.000 1.449 100 H HN -0.660 7.498 8.280 0.104 0.185 0.544 101 L N -0.876 120.451 121.223 0.173 0.000 2.109 101 L HA -0.175 4.230 4.340 0.109 0.000 0.207 101 L C 1.728 178.654 176.870 0.094 0.000 1.086 101 L CA 2.544 57.449 54.840 0.108 0.000 0.760 101 L CB 0.523 42.622 42.059 0.066 0.000 0.910 101 L HN 0.153 8.477 8.230 0.156 0.000 0.437 102 E N -1.444 118.805 120.200 0.082 0.000 2.427 102 E HA 0.102 4.502 4.350 0.083 0.000 0.259 102 E C -1.397 175.264 176.600 0.102 0.000 1.267 102 E CA -1.863 54.586 56.400 0.081 0.000 1.425 102 E CB -1.526 28.204 29.700 0.050 0.000 1.482 102 E HN -0.035 8.257 8.360 0.068 0.109 0.460 103 H N 3.122 122.215 119.070 0.038 0.000 3.205 103 H HA -0.075 4.607 4.556 0.026 -0.111 0.262 103 H C -0.487 174.882 175.328 0.068 0.000 1.333 103 H CA -0.000 56.079 56.048 0.052 0.000 1.499 103 H CB -0.904 28.907 29.762 0.080 0.000 1.609 103 H HN -0.610 7.734 8.280 0.212 0.063 0.498 104 H N 6.188 125.259 119.070 0.001 0.000 2.683 104 H HA 0.043 4.589 4.556 -0.017 0.000 0.339 104 H C 0.322 175.801 175.328 0.252 0.000 1.081 104 H CA 0.138 56.214 56.048 0.046 0.000 1.432 104 H CB 1.081 30.846 29.762 0.006 0.000 1.462 104 H HN -0.447 7.870 8.280 0.061 0.000 0.557 105 H N 7.550 126.619 119.070 -0.002 0.000 2.998 105 H HA 0.010 4.715 4.556 0.249 0.000 0.241 105 H C -0.855 174.603 175.328 0.217 0.000 1.852 105 H CA -1.523 54.596 56.048 0.119 0.000 1.419 105 H CB -1.700 28.052 29.762 -0.017 0.000 1.793 105 H HN 0.394 8.410 8.280 -0.440 0.000 0.553 106 H N 0.870 120.107 119.070 0.279 0.000 3.184 106 H HA -0.141 4.611 4.556 0.328 0.000 0.274 106 H C -0.081 175.383 175.328 0.227 0.000 0.962 106 H CA 0.222 56.424 56.048 0.258 0.000 1.441 106 H CB 0.141 30.007 29.762 0.173 0.000 1.518 106 H HN -0.348 8.368 8.280 0.806 0.048 0.539 107 H N 4.942 124.056 119.070 0.072 0.000 3.128 107 H HA 0.093 4.492 4.556 -0.262 0.000 0.336 107 H C -1.410 173.922 175.328 0.007 0.000 1.026 107 H CA -0.612 55.383 56.048 -0.087 0.000 1.376 107 H CB 0.900 30.619 29.762 -0.072 0.000 1.882 107 H HN 0.587 9.059 8.280 0.320 0.000 0.479 108 H N 0.000 118.909 119.070 -0.269 0.000 2.539 108 H HA 0.000 4.551 4.556 -0.009 0.000 0.296 108 H CA 0.000 55.967 56.048 -0.135 0.000 1.023 108 H CB 0.000 29.724 29.762 -0.063 0.000 1.292 108 H HN 0.000 7.637 8.280 -1.071 0.000 0.496