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 1hjd_1_A DATA FIRST_RESID 8 DATA SEQUENCE ADRKLcADQE cSHPISMAVA LQDYMAPDcR FLTIHRGQVV YVFSKLKGRG DATA SEQUENCE RLFWGGSVQG DYYGDLAARL GYFPSSIVRE DQTLKPGKVD VKTDKWDFYc DATA SEQUENCE Q 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 8 A HA 0.000 4.322 4.320 0.003 0.000 0.244 8 A C 0.000 177.588 177.584 0.007 0.000 1.274 8 A CA 0.000 52.038 52.037 0.002 0.000 0.836 8 A CB 0.000 19.002 19.000 0.003 0.000 0.831 9 D N 4.124 124.530 120.400 0.010 0.000 2.464 9 D HA 0.313 4.966 4.640 0.021 0.000 0.243 9 D C -0.947 175.366 176.300 0.022 0.000 1.104 9 D CA -0.248 53.762 54.000 0.017 0.000 0.883 9 D CB 1.155 41.963 40.800 0.013 0.000 1.050 9 D HN 0.128 8.504 8.370 0.010 0.000 0.524 10 R N 3.040 123.554 120.500 0.023 0.000 2.428 10 R HA 0.306 4.811 4.340 0.022 -0.152 0.294 10 R C -0.708 175.603 176.300 0.019 0.000 1.000 10 R CA -0.661 55.452 56.100 0.021 0.000 0.960 10 R CB 1.593 31.903 30.300 0.016 0.000 1.076 10 R HN 0.153 8.438 8.270 0.024 0.000 0.475 11 K N 0.978 121.385 120.400 0.013 0.000 2.318 11 K HA 0.603 5.039 4.320 -0.023 -0.130 0.249 11 K C -0.755 175.828 176.600 -0.027 0.000 0.942 11 K CA -1.381 54.901 56.287 -0.009 0.000 0.808 11 K CB 2.757 35.266 32.500 0.014 0.000 1.189 11 K HN 0.513 8.653 8.250 0.018 0.120 0.428 12 L N 1.846 123.025 121.223 -0.073 0.000 2.326 12 L HA 0.389 4.838 4.340 -0.041 -0.134 0.278 12 L C -0.939 175.890 176.870 -0.069 0.000 1.092 12 L CA -0.128 54.669 54.840 -0.072 0.000 0.810 12 L CB 0.974 42.971 42.059 -0.102 0.000 1.153 12 L HN 0.443 8.604 8.230 -0.116 0.000 0.439 13 c N 2.331 120.909 118.600 -0.035 0.000 2.366 13 c HA 0.354 4.915 4.570 -0.014 0.000 0.345 13 c C -0.475 173.600 174.090 -0.025 0.000 1.209 13 c CA -0.980 55.340 56.329 -0.016 0.000 2.050 13 c CB 2.822 45.339 42.510 0.012 0.000 2.359 13 c HN 1.047 9.128 8.230 -0.026 0.132 0.527 14 A N 4.027 126.834 122.820 -0.023 0.000 3.019 14 A HA 0.322 4.832 4.320 -0.040 -0.215 0.262 14 A C -1.213 176.397 177.584 0.045 0.000 1.509 14 A CA -0.829 51.194 52.037 -0.023 0.000 1.159 14 A CB -0.713 18.245 19.000 -0.071 0.000 1.042 14 A HN 0.636 8.776 8.150 -0.017 0.000 0.641 15 D N -2.731 117.693 120.400 0.040 0.000 3.037 15 D HA 0.006 4.693 4.640 0.078 0.000 0.347 15 D C -1.701 174.617 176.300 0.030 0.000 1.437 15 D CA -0.110 53.928 54.000 0.064 0.000 0.783 15 D CB 0.528 41.380 40.800 0.087 0.000 1.384 15 D HN -0.732 7.549 8.370 0.017 0.100 0.478 16 Q N -0.119 119.695 119.800 0.024 0.000 2.178 16 Q HA -0.062 4.285 4.340 0.012 0.000 0.195 16 Q C 0.519 176.523 176.000 0.007 0.000 0.960 16 Q CA 2.435 58.245 55.803 0.013 0.000 0.843 16 Q CB 0.263 29.007 28.738 0.010 0.000 0.927 16 Q HN 0.310 8.597 8.270 0.028 0.000 0.487 17 E N -1.000 119.199 120.200 -0.002 0.000 2.403 17 E HA 0.043 4.394 4.350 0.001 0.000 0.188 17 E C -1.510 175.089 176.600 -0.001 0.000 1.056 17 E CA -0.730 55.667 56.400 -0.005 0.000 0.892 17 E CB 0.280 29.970 29.700 -0.016 0.000 1.049 17 E HN 0.085 8.440 8.360 -0.008 0.000 0.465 18 c N -1.853 116.753 118.600 0.010 0.000 3.630 18 c HA -0.175 4.417 4.570 0.038 0.000 0.297 18 c C -1.136 172.968 174.090 0.023 0.000 1.219 18 c CA 0.566 56.912 56.329 0.029 0.000 2.284 18 c CB -2.443 40.090 42.510 0.039 0.000 1.430 18 c HN 0.269 8.408 8.230 0.012 0.098 0.573 19 S N -0.437 115.257 115.700 -0.009 0.000 2.598 19 S HA 0.083 4.558 4.470 0.008 0.000 0.209 19 S C -1.797 172.716 174.600 -0.145 0.000 1.029 19 S CA 0.145 58.306 58.200 -0.065 0.000 1.172 19 S CB 0.458 63.576 63.200 -0.136 0.000 1.427 19 S HN 0.077 8.383 8.310 -0.006 0.000 0.418 20 H N 0.617 119.688 119.070 0.001 0.000 3.094 20 H HA 0.190 4.717 4.556 -0.048 0.000 0.335 20 H C -2.921 172.295 175.328 -0.187 0.000 1.254 20 H CA -2.013 53.998 56.048 -0.062 0.000 1.240 20 H CB 2.837 32.567 29.762 -0.055 0.000 1.936 20 H HN -0.676 7.664 8.280 0.100 0.000 0.536 21 P HA 0.089 3.874 4.420 -1.058 0.000 0.274 21 P C -1.075 176.039 177.300 -0.310 0.000 1.237 21 P CA -0.147 62.642 63.100 -0.518 0.000 0.793 21 P CB 1.557 33.010 31.700 -0.410 0.000 0.977 22 I N -0.551 119.823 120.570 -0.327 0.000 2.405 22 I HA -0.083 3.993 4.170 -0.155 0.000 0.236 22 I C 0.399 176.451 176.117 -0.110 0.000 1.071 22 I CA 0.481 61.672 61.300 -0.182 0.000 1.398 22 I CB 1.197 39.090 38.000 -0.177 0.000 1.162 22 I HN -0.348 7.566 8.210 -0.493 0.000 0.432 23 S N -5.198 110.467 115.700 -0.058 0.000 2.714 23 S HA 0.397 4.939 4.470 -0.002 -0.073 0.280 23 S C -2.232 172.385 174.600 0.028 0.000 1.200 23 S CA -0.593 57.606 58.200 -0.001 0.000 0.900 23 S CB 1.949 65.152 63.200 0.005 0.000 1.235 23 S HN -0.650 7.623 8.310 -0.062 0.000 0.512 24 M N 0.562 120.136 119.600 -0.044 0.000 2.464 24 M HA 0.404 4.808 4.480 -0.311 -0.111 0.308 24 M C -2.523 173.710 176.300 -0.111 0.000 1.127 24 M CA -0.946 54.214 55.300 -0.233 0.000 0.913 24 M CB 4.805 37.142 32.600 -0.439 0.000 1.689 24 M HN 0.702 8.866 8.290 -0.021 0.114 0.445 25 A N 2.956 125.712 122.820 -0.107 0.000 2.569 25 A HA 0.595 5.003 4.320 -0.021 -0.100 0.290 25 A C -2.971 174.583 177.584 -0.051 0.000 1.136 25 A CA -1.655 50.369 52.037 -0.020 0.000 0.710 25 A CB 4.052 23.105 19.000 0.089 0.000 1.303 25 A HN 0.659 8.585 8.150 -0.185 0.114 0.413 26 V N -1.515 118.378 119.914 -0.035 0.000 2.815 26 V HA 0.241 4.336 4.120 -0.041 0.000 0.314 26 V C -0.990 175.074 176.094 -0.050 0.000 1.064 26 V CA -2.432 59.844 62.300 -0.039 0.000 0.952 26 V CB 3.972 35.775 31.823 -0.032 0.000 1.020 26 V HN 0.503 8.591 8.190 -0.024 0.087 0.439 27 A N 3.439 126.228 122.820 -0.050 0.000 2.454 27 A HA 0.107 4.464 4.320 -0.119 -0.108 0.260 27 A C -0.877 176.667 177.584 -0.066 0.000 1.106 27 A CA 0.096 52.088 52.037 -0.075 0.000 0.780 27 A CB 0.326 19.297 19.000 -0.049 0.000 1.044 27 A HN 0.202 8.232 8.150 -0.030 0.101 0.498 28 L N 1.988 123.157 121.223 -0.090 0.000 2.591 28 L HA -0.008 4.294 4.340 -0.064 0.000 0.228 28 L C -1.248 175.572 176.870 -0.083 0.000 1.133 28 L CA -0.406 54.385 54.840 -0.081 0.000 0.880 28 L CB 0.579 42.582 42.059 -0.094 0.000 1.033 28 L HN 0.864 8.891 8.230 -0.115 0.133 0.450 29 Q N -6.744 112.999 119.800 -0.095 0.000 3.119 29 Q HA 0.033 4.298 4.340 -0.124 0.000 0.320 29 Q C -2.714 173.207 176.000 -0.131 0.000 0.870 29 Q CA -1.115 54.621 55.803 -0.113 0.000 0.841 29 Q CB 0.520 29.202 28.738 -0.094 0.000 1.568 29 Q HN -0.947 7.201 8.270 -0.095 0.065 0.505 30 D N 0.373 120.660 120.400 -0.188 0.000 2.350 30 D HA -0.039 4.680 4.640 -0.208 -0.204 0.249 30 D C -1.166 175.148 176.300 0.023 0.000 1.119 30 D CA 0.777 54.664 54.000 -0.188 0.000 0.886 30 D CB 0.998 41.611 40.800 -0.313 0.000 1.195 30 D HN 0.075 8.328 8.370 -0.194 0.000 0.437 31 Y N 5.943 126.185 120.300 -0.098 0.000 2.477 31 Y HA 0.026 4.548 4.550 -0.047 0.000 0.332 31 Y C -1.934 173.959 175.900 -0.011 0.000 1.151 31 Y CA -0.852 57.214 58.100 -0.058 0.000 1.349 31 Y CB 0.961 39.371 38.460 -0.082 0.000 1.108 31 Y HN 0.016 8.240 8.280 0.040 0.080 0.567 32 M N 7.761 127.222 119.600 -0.232 0.000 2.435 32 M HA -0.022 4.342 4.480 -0.193 0.000 0.338 32 M C -1.097 174.952 176.300 -0.418 0.000 1.628 32 M CA -0.069 55.085 55.300 -0.243 0.000 1.215 32 M CB 0.264 32.812 32.600 -0.087 0.000 1.905 32 M HN -0.068 8.172 8.290 -0.084 0.000 0.457 33 A N 7.121 129.666 122.820 -0.458 0.000 2.614 33 A HA -0.139 3.819 4.320 -0.605 0.000 0.231 33 A C -1.448 176.091 177.584 -0.075 0.000 1.076 33 A CA 0.377 52.231 52.037 -0.305 0.000 0.767 33 A CB -1.027 17.977 19.000 0.008 0.000 1.012 33 A HN -0.058 7.874 8.150 -0.363 0.000 0.512 34 P HA -0.231 4.243 4.420 0.089 0.000 0.210 34 P C -0.822 176.535 177.300 0.095 0.000 1.185 34 P CA 1.261 64.441 63.100 0.132 0.000 0.924 34 P CB 0.449 32.310 31.700 0.269 0.000 0.786 35 D N -5.275 115.195 120.400 0.117 0.000 2.369 35 D HA -0.066 4.599 4.640 0.042 0.000 0.185 35 D C -0.042 176.286 176.300 0.047 0.000 1.253 35 D CA 0.369 54.406 54.000 0.062 0.000 1.107 35 D CB 0.149 40.977 40.800 0.046 0.000 1.588 35 D HN -0.216 8.264 8.370 0.184 0.000 0.561 36 c N 4.075 122.698 118.600 0.039 0.000 5.885 36 c HA -0.484 4.081 4.570 -0.009 0.000 0.328 36 c C 0.515 174.630 174.090 0.043 0.000 2.432 36 c CA 2.528 58.858 56.329 0.001 0.000 2.196 36 c CB -1.127 41.351 42.510 -0.053 0.000 3.235 36 c HN 0.803 9.060 8.230 0.046 0.000 0.261 37 R N 0.036 120.537 120.500 0.001 0.000 2.174 37 R HA -0.278 4.056 4.340 -0.009 0.000 0.253 37 R C -0.096 175.900 176.300 -0.507 0.000 1.165 37 R CA 1.967 57.947 56.100 -0.201 0.000 0.984 37 R CB 0.081 30.194 30.300 -0.313 0.000 0.873 37 R HN 0.049 8.231 8.270 0.009 0.094 0.456 38 F N -6.980 113.138 119.950 0.280 0.000 2.664 38 F HA 0.079 4.747 4.527 0.235 0.000 0.317 38 F C -1.690 174.208 175.800 0.164 0.000 1.108 38 F CA -1.257 56.873 58.000 0.217 0.000 0.957 38 F CB 2.077 41.174 39.000 0.161 0.000 1.365 38 F HN -0.938 7.453 8.300 0.211 0.036 0.475 39 L N -0.907 120.546 121.223 0.383 0.000 2.344 39 L HA 0.236 4.672 4.340 0.159 0.000 0.272 39 L C -0.605 176.349 176.870 0.141 0.000 1.035 39 L CA -0.932 54.049 54.840 0.235 0.000 0.807 39 L CB 2.151 44.365 42.059 0.258 0.000 1.237 39 L HN 0.237 8.750 8.230 0.471 0.000 0.442 40 T N 0.822 115.391 114.554 0.025 0.000 2.824 40 T HA 0.126 4.565 4.350 -0.238 -0.231 0.277 40 T C -0.312 174.367 174.700 -0.036 0.000 0.975 40 T CA -1.256 60.796 62.100 -0.080 0.000 0.966 40 T CB 1.132 69.960 68.868 -0.067 0.000 1.054 40 T HN -0.067 8.196 8.240 0.039 0.000 0.533 41 I N 2.214 122.766 120.570 -0.030 0.000 2.560 41 I HA 0.126 4.264 4.170 -0.052 0.000 0.283 41 I C -2.114 174.014 176.117 0.019 0.000 1.115 41 I CA -0.582 60.688 61.300 -0.050 0.000 1.066 41 I CB 2.112 39.989 38.000 -0.205 0.000 1.221 41 I HN -0.024 8.053 8.210 -0.030 0.115 0.450 42 H N 7.967 127.019 119.070 -0.029 0.000 2.483 42 H HA 0.158 4.713 4.556 -0.002 0.000 0.338 42 H C -0.342 174.976 175.328 -0.016 0.000 1.152 42 H CA -0.772 55.270 56.048 -0.010 0.000 1.264 42 H CB 2.792 32.556 29.762 0.003 0.000 1.510 42 H HN -0.322 8.042 8.280 0.141 0.000 0.530 43 R N 2.827 123.297 120.500 -0.051 0.000 2.862 43 R HA -0.487 3.842 4.340 -0.019 0.000 0.267 43 R C 1.260 177.656 176.300 0.159 0.000 0.995 43 R CA 1.293 57.421 56.100 0.047 0.000 1.140 43 R CB -0.077 30.218 30.300 -0.008 0.000 1.031 43 R HN 0.427 8.331 8.270 -0.611 0.000 0.459 44 G N -1.129 107.714 108.800 0.071 0.000 2.380 44 G HA2 -0.508 3.491 3.960 0.065 0.000 0.298 44 G HA3 -0.508 3.471 3.960 0.032 0.000 0.298 44 G C -1.355 173.580 174.900 0.060 0.000 0.989 44 G CA 0.757 45.892 45.100 0.058 0.000 0.836 44 G HN 0.544 8.854 8.290 0.034 0.000 0.511 45 Q N -0.966 118.869 119.800 0.058 0.000 2.368 45 Q HA 0.187 4.562 4.340 0.058 0.000 0.263 45 Q C -1.000 175.014 176.000 0.024 0.000 1.009 45 Q CA -1.825 54.011 55.803 0.054 0.000 0.818 45 Q CB 1.951 30.735 28.738 0.077 0.000 1.239 45 Q HN -0.688 7.572 8.270 0.049 0.040 0.464 46 V N 6.963 126.892 119.914 0.025 0.000 2.963 46 V HA -0.037 4.176 4.120 -0.035 -0.113 0.306 46 V C -0.410 175.692 176.094 0.013 0.000 1.077 46 V CA 1.140 63.432 62.300 -0.012 0.000 1.124 46 V CB 0.526 32.329 31.823 -0.032 0.000 0.987 46 V HN 0.540 8.754 8.190 0.040 0.000 0.487 47 V N -0.065 119.827 119.914 -0.036 0.000 3.158 47 V HA 0.391 4.750 4.120 0.171 -0.137 0.311 47 V C -1.489 174.575 176.094 -0.050 0.000 1.181 47 V CA -2.208 60.139 62.300 0.078 0.000 1.054 47 V CB 2.717 34.643 31.823 0.172 0.000 1.085 47 V HN 1.159 9.172 8.190 -0.101 0.116 0.446 48 Y N 0.127 120.563 120.300 0.227 0.000 2.373 48 Y HA 0.221 4.981 4.550 0.148 -0.122 0.327 48 Y C -0.593 175.456 175.900 0.248 0.000 1.036 48 Y CA -1.135 57.087 58.100 0.203 0.000 1.265 48 Y CB 1.891 40.477 38.460 0.210 0.000 1.108 48 Y HN 1.042 9.457 8.280 0.412 0.112 0.471 49 V N 4.018 124.104 119.914 0.286 0.000 2.655 49 V HA -0.269 3.998 4.120 0.246 0.000 0.300 49 V C -0.994 175.168 176.094 0.113 0.000 1.044 49 V CA 1.591 64.016 62.300 0.209 0.000 1.095 49 V CB -0.374 31.529 31.823 0.133 0.000 0.952 49 V HN 0.140 8.455 8.190 0.208 0.000 0.485 50 F N 6.565 126.516 119.950 0.002 0.000 2.711 50 F HA 0.111 4.647 4.527 0.015 0.000 0.296 50 F C -1.008 174.759 175.800 -0.056 0.000 1.096 50 F CA 0.843 58.836 58.000 -0.012 0.000 1.280 50 F CB 3.721 42.715 39.000 -0.009 0.000 1.060 50 F HN 0.233 8.668 8.300 0.225 0.000 0.608 51 S N -1.982 113.752 115.700 0.057 0.000 2.616 51 S HA 0.279 4.870 4.470 -0.076 -0.166 0.276 51 S C -2.159 172.349 174.600 -0.155 0.000 1.159 51 S CA 0.250 58.431 58.200 -0.031 0.000 1.000 51 S CB 1.702 64.944 63.200 0.069 0.000 1.117 51 S HN -0.175 8.068 8.310 0.048 0.096 0.464 52 K N 7.074 127.251 120.400 -0.373 0.000 2.213 52 K HA 0.279 4.212 4.320 -0.644 0.000 0.270 52 K C -1.930 174.477 176.600 -0.321 0.000 1.002 52 K CA -0.979 54.880 56.287 -0.713 0.000 0.868 52 K CB 1.909 33.460 32.500 -1.581 0.000 1.093 52 K HN -0.184 7.861 8.250 -0.343 0.000 0.454 53 L N 6.339 127.513 121.223 -0.081 0.000 2.257 53 L HA 0.440 4.935 4.340 0.013 -0.147 0.290 53 L C -1.612 175.347 176.870 0.148 0.000 1.044 53 L CA -0.543 54.335 54.840 0.064 0.000 0.810 53 L CB 1.221 43.358 42.059 0.132 0.000 1.193 53 L HN 0.247 8.482 8.230 0.009 0.000 0.425 54 K N 4.645 125.101 120.400 0.092 0.000 2.047 54 K HA 0.330 4.864 4.320 0.177 -0.108 0.244 54 K C 0.098 176.743 176.600 0.075 0.000 1.048 54 K CA -1.190 55.172 56.287 0.125 0.000 0.871 54 K CB 1.610 34.188 32.500 0.129 0.000 1.445 54 K HN -0.155 8.119 8.250 0.041 0.000 0.514 55 G N -1.294 107.546 108.800 0.067 0.000 2.212 55 G HA2 -0.240 3.741 3.960 0.035 0.000 0.267 55 G HA3 -0.240 3.744 3.960 0.040 0.000 0.267 55 G C -0.159 174.762 174.900 0.035 0.000 1.002 55 G CA 1.167 46.293 45.100 0.043 0.000 0.729 55 G HN 0.484 8.822 8.290 0.081 0.000 0.517 56 R N -5.515 115.011 120.500 0.043 0.000 1.569 56 R HA 0.036 4.386 4.340 0.017 0.000 0.032 56 R C -1.434 174.884 176.300 0.029 0.000 0.811 56 R CA 0.365 56.481 56.100 0.026 0.000 3.393 56 R CB 0.424 30.734 30.300 0.017 0.000 0.779 56 R HN -0.081 8.172 8.270 0.062 0.054 0.572 57 G N -0.907 107.933 108.800 0.067 0.000 4.803 57 G HA2 0.233 4.250 3.960 0.094 0.000 0.266 57 G HA3 0.233 4.217 3.960 0.040 0.000 0.266 57 G C -0.305 174.710 174.900 0.191 0.000 1.111 57 G CA -0.167 44.988 45.100 0.091 0.000 0.874 57 G HN -0.523 7.707 8.290 0.082 0.109 0.555 58 R N 0.757 121.364 120.500 0.179 0.000 2.170 58 R HA -0.302 4.470 4.340 0.406 -0.188 0.242 58 R C 1.294 177.734 176.300 0.233 0.000 1.145 58 R CA 2.510 58.775 56.100 0.274 0.000 0.984 58 R CB -0.009 30.407 30.300 0.192 0.000 0.869 58 R HN 0.298 8.641 8.270 0.122 0.000 0.455 59 L N -9.163 112.144 121.223 0.140 0.000 2.622 59 L HA -0.037 4.295 4.340 -0.012 0.000 0.233 59 L C -0.705 176.343 176.870 0.298 0.000 1.156 59 L CA 1.073 55.969 54.840 0.094 0.000 0.866 59 L CB -0.467 41.609 42.059 0.029 0.000 0.980 59 L HN -0.508 7.756 8.230 0.111 0.032 0.448 60 F N 0.243 120.253 119.950 0.100 0.000 2.552 60 F HA 0.359 4.937 4.527 0.084 0.000 0.369 60 F C -1.614 174.379 175.800 0.322 0.000 1.112 60 F CA -1.641 56.438 58.000 0.131 0.000 1.129 60 F CB 1.191 40.220 39.000 0.050 0.000 1.360 60 F HN -0.000 8.337 8.300 0.414 0.211 0.473 61 W N 4.763 126.053 121.300 -0.016 0.000 2.181 61 W HA 0.088 4.847 4.660 0.029 -0.082 0.415 61 W C -1.217 175.203 176.519 -0.165 0.000 1.689 61 W CA -1.170 56.137 57.345 -0.063 0.000 1.859 61 W CB 2.407 31.826 29.460 -0.069 0.000 1.425 61 W HN 0.588 8.790 8.180 0.248 0.127 0.713 62 G N -3.542 105.272 108.800 0.023 0.000 2.719 62 G HA2 0.627 4.617 3.960 -0.004 0.000 0.298 62 G HA3 0.627 4.510 3.960 -0.454 -0.196 0.298 62 G C -2.332 172.451 174.900 -0.194 0.000 1.433 62 G CA -1.079 43.913 45.100 -0.181 0.000 1.034 62 G HN -0.106 8.198 8.290 0.023 0.000 0.517 63 G N 1.864 110.484 108.800 -0.299 0.000 2.435 63 G HA2 0.609 4.717 3.960 0.131 0.000 0.228 63 G HA3 0.609 4.704 3.960 0.157 -0.041 0.228 63 G C -3.256 171.673 174.900 0.047 0.000 1.198 63 G CA 0.750 45.859 45.100 0.016 0.000 0.948 63 G HN 0.723 8.690 8.290 -0.538 0.000 0.487 64 S N -2.010 113.846 115.700 0.260 0.000 2.547 64 S HA 0.363 4.973 4.470 0.234 0.000 0.270 64 S C -1.264 173.542 174.600 0.344 0.000 1.150 64 S CA -0.783 57.569 58.200 0.254 0.000 0.850 64 S CB 2.919 66.201 63.200 0.136 0.000 1.118 64 S HN 0.196 8.622 8.310 0.368 0.105 0.461 65 V N -0.814 119.265 119.914 0.274 0.000 2.953 65 V HA -0.056 4.211 4.120 0.245 0.000 0.304 65 V C 0.135 176.385 176.094 0.261 0.000 1.073 65 V CA -1.618 60.824 62.300 0.236 0.000 1.064 65 V CB 0.198 32.113 31.823 0.154 0.000 1.047 65 V HN 0.437 8.765 8.190 0.229 0.000 0.478 66 Q N 2.717 122.675 119.800 0.264 0.000 2.492 66 Q HA -0.198 4.404 4.340 0.437 0.000 0.238 66 Q C 0.231 176.364 176.000 0.221 0.000 1.045 66 Q CA 0.756 56.743 55.803 0.307 0.000 0.934 66 Q CB 0.540 29.431 28.738 0.254 0.000 1.276 66 Q HN 0.299 8.587 8.270 0.203 0.103 0.521 67 G N 0.097 109.015 108.800 0.196 0.000 2.570 67 G HA2 -0.212 3.880 3.960 0.220 0.000 0.686 67 G HA3 -0.212 3.824 3.960 0.128 0.000 0.686 67 G C -2.214 172.776 174.900 0.151 0.000 1.257 67 G CA -0.724 44.478 45.100 0.171 0.000 0.846 67 G HN -0.041 8.373 8.290 0.207 0.000 0.627 68 D N 0.104 120.578 120.400 0.123 0.000 2.527 68 D HA 0.227 4.928 4.640 0.101 0.000 0.242 68 D C -0.582 175.746 176.300 0.046 0.000 1.285 68 D CA -0.309 53.729 54.000 0.063 0.000 0.886 68 D CB 1.030 41.799 40.800 -0.052 0.000 1.402 68 D HN -0.035 8.391 8.370 0.093 0.000 0.528 69 Y N 0.462 120.744 120.300 -0.030 0.000 2.652 69 Y HA -0.229 4.383 4.550 0.103 0.000 0.344 69 Y C 0.731 176.616 175.900 -0.024 0.000 1.254 69 Y CA 0.092 58.210 58.100 0.029 0.000 1.480 69 Y CB 0.589 39.076 38.460 0.046 0.000 1.345 69 Y HN -0.102 8.503 8.280 0.542 0.000 0.617 70 Y N 0.600 120.958 120.300 0.097 0.000 2.300 70 Y HA -0.070 4.508 4.550 0.047 0.000 0.328 70 Y C 1.437 177.381 175.900 0.073 0.000 1.270 70 Y CA 1.062 59.196 58.100 0.056 0.000 1.352 70 Y CB 0.787 39.255 38.460 0.012 0.000 1.286 70 Y HN 0.138 8.668 8.280 0.416 0.000 0.536 71 G N 1.979 110.895 108.800 0.193 0.000 2.283 71 G HA2 -0.445 3.590 3.960 0.124 0.000 0.280 71 G HA3 -0.445 3.571 3.960 0.093 0.000 0.280 71 G C -0.803 174.145 174.900 0.081 0.000 1.029 71 G CA 0.518 45.689 45.100 0.119 0.000 0.840 71 G HN 0.423 8.830 8.290 0.194 0.000 0.505 72 D N -2.216 118.221 120.400 0.062 0.000 3.785 72 D HA -0.066 4.583 4.640 0.015 0.000 0.241 72 D C -0.568 175.739 176.300 0.012 0.000 1.488 72 D CA -0.325 53.695 54.000 0.033 0.000 0.912 72 D CB 0.500 41.325 40.800 0.041 0.000 1.418 72 D HN -0.193 8.184 8.370 0.054 0.026 0.749 73 L N -0.142 121.074 121.223 -0.012 0.000 2.461 73 L HA -0.070 4.248 4.340 -0.037 0.000 0.259 73 L C 0.894 177.744 176.870 -0.034 0.000 1.248 73 L CA 0.538 55.358 54.840 -0.033 0.000 0.823 73 L CB 0.598 42.629 42.059 -0.047 0.000 1.111 73 L HN -0.381 7.843 8.230 -0.010 0.000 0.516 74 A N -2.544 120.250 122.820 -0.043 0.000 1.888 74 A HA -0.279 4.003 4.320 -0.063 0.000 0.243 74 A C -0.710 176.841 177.584 -0.055 0.000 1.351 74 A CA 0.016 52.020 52.037 -0.056 0.000 0.702 74 A CB -0.968 17.996 19.000 -0.060 0.000 1.185 74 A HN 0.417 8.540 8.150 -0.045 0.000 0.265 75 A N 1.738 124.531 122.820 -0.046 0.000 2.475 75 A HA -0.160 4.136 4.320 -0.039 0.000 0.239 75 A C -0.096 177.454 177.584 -0.058 0.000 1.087 75 A CA 0.099 52.114 52.037 -0.037 0.000 0.779 75 A CB 0.558 19.559 19.000 0.002 0.000 1.036 75 A HN 0.327 8.453 8.150 -0.041 0.000 0.506 76 R N -0.583 119.890 120.500 -0.046 0.000 2.198 76 R HA 0.033 4.336 4.340 -0.062 0.000 0.339 76 R C -0.455 175.840 176.300 -0.008 0.000 1.020 76 R CA -0.589 55.485 56.100 -0.043 0.000 0.864 76 R CB -0.343 29.924 30.300 -0.054 0.000 1.105 76 R HN 0.253 8.499 8.270 -0.040 0.000 0.463 77 L N 5.472 126.667 121.223 -0.047 0.000 2.483 77 L HA -0.027 4.401 4.340 -0.059 -0.124 0.276 77 L C -0.326 176.497 176.870 -0.079 0.000 1.213 77 L CA 0.885 55.669 54.840 -0.094 0.000 0.843 77 L CB 0.726 42.661 42.059 -0.207 0.000 1.107 77 L HN 0.334 8.517 8.230 -0.077 0.000 0.487 78 G N -1.796 106.875 108.800 -0.216 0.000 2.766 78 G HA2 0.312 4.305 3.960 0.055 0.000 0.288 78 G HA3 0.312 4.098 3.960 -0.290 0.000 0.288 78 G C -2.716 171.754 174.900 -0.716 0.000 1.408 78 G CA -0.618 44.318 45.100 -0.274 0.000 0.852 78 G HN 0.559 8.609 8.290 -0.203 0.118 0.487 79 Y N -2.432 117.762 120.300 -0.177 0.000 2.350 79 Y HA 0.810 5.158 4.550 -0.633 -0.177 0.338 79 Y C -0.557 175.006 175.900 -0.561 0.000 0.961 79 Y CA -1.727 56.084 58.100 -0.480 0.000 1.100 79 Y CB 3.182 41.381 38.460 -0.434 0.000 1.179 79 Y HN 0.268 8.613 8.280 0.109 0.000 0.454 80 F N -2.274 117.560 119.950 -0.194 0.000 2.693 80 F HA 0.486 4.772 4.527 -0.402 0.000 0.309 80 F C -2.639 173.097 175.800 -0.107 0.000 1.129 80 F CA -3.288 54.596 58.000 -0.192 0.000 0.948 80 F CB 0.672 39.701 39.000 0.048 0.000 1.315 80 F HN -0.065 7.657 8.300 -0.802 0.097 0.447 81 P HA 0.028 4.434 4.420 -0.055 -0.020 0.271 81 P C -0.907 176.301 177.300 -0.153 0.000 1.244 81 P CA -0.398 62.681 63.100 -0.035 0.000 0.793 81 P CB 0.960 32.599 31.700 -0.102 0.000 0.984 82 S N -1.165 114.221 115.700 -0.523 0.000 2.425 82 S HA -0.133 3.999 4.470 -0.563 0.000 0.225 82 S C 2.212 176.596 174.600 -0.360 0.000 1.024 82 S CA 2.022 59.815 58.200 -0.679 0.000 0.951 82 S CB 0.010 62.460 63.200 -1.251 0.000 0.796 82 S HN 0.534 8.505 8.310 -0.565 0.000 0.498 83 S N 0.870 116.396 115.700 -0.289 0.000 2.402 83 S HA -0.258 4.099 4.470 -0.187 0.000 0.233 83 S C 1.049 175.535 174.600 -0.191 0.000 1.030 83 S CA 3.754 61.830 58.200 -0.207 0.000 1.003 83 S CB -0.290 62.804 63.200 -0.178 0.000 0.813 83 S HN -0.015 8.114 8.310 -0.302 0.000 0.477 84 I N -1.678 118.761 120.570 -0.219 0.000 3.176 84 I HA -0.038 4.013 4.170 -0.198 0.000 0.275 84 I C -1.211 174.793 176.117 -0.188 0.000 1.298 84 I CA 0.024 61.192 61.300 -0.221 0.000 1.445 84 I CB 0.194 38.014 38.000 -0.301 0.000 1.075 84 I HN -0.414 7.634 8.210 -0.232 0.023 0.482 85 V N -6.330 113.483 119.914 -0.168 0.000 3.156 85 V HA 0.765 5.017 4.120 -0.116 -0.201 0.310 85 V C -1.924 174.111 176.094 -0.098 0.000 1.234 85 V CA -3.366 58.861 62.300 -0.122 0.000 1.065 85 V CB 3.399 35.171 31.823 -0.086 0.000 1.088 85 V HN -0.244 7.624 8.190 -0.184 0.211 0.451 86 R N 0.481 120.947 120.500 -0.056 0.000 2.539 86 R HA 0.336 4.643 4.340 -0.054 0.000 0.295 86 R C -1.053 175.245 176.300 -0.004 0.000 1.138 86 R CA -1.464 54.612 56.100 -0.039 0.000 0.936 86 R CB 3.085 33.361 30.300 -0.040 0.000 1.182 86 R HN 0.623 8.828 8.270 -0.044 0.038 0.459 87 E N 6.635 126.854 120.200 0.032 0.000 2.351 87 E HA -0.130 4.401 4.350 0.053 -0.148 0.266 87 E C -1.547 175.069 176.600 0.027 0.000 1.031 87 E CA 0.578 57.015 56.400 0.063 0.000 0.911 87 E CB -0.602 29.186 29.700 0.147 0.000 0.986 87 E HN 0.450 8.826 8.360 0.027 0.000 0.446 88 D N 5.098 125.500 120.400 0.003 0.000 2.716 88 D HA 0.072 4.714 4.640 0.002 0.000 0.273 88 D C -0.732 175.565 176.300 -0.005 0.000 1.024 88 D CA 1.545 55.542 54.000 -0.005 0.000 0.944 88 D CB 1.888 42.677 40.800 -0.017 0.000 1.186 88 D HN 0.036 8.399 8.370 -0.011 0.000 0.485 89 Q N -1.105 118.684 119.800 -0.019 0.000 2.235 89 Q HA 0.319 4.656 4.340 -0.005 0.000 0.256 89 Q C -1.803 174.193 176.000 -0.007 0.000 0.951 89 Q CA -0.472 55.322 55.803 -0.014 0.000 0.890 89 Q CB 2.576 31.300 28.738 -0.023 0.000 1.279 89 Q HN -0.629 7.618 8.270 -0.038 0.000 0.444 90 T N -0.934 113.619 114.554 -0.002 0.000 2.909 90 T HA 0.556 4.903 4.350 -0.005 0.000 0.299 90 T C -1.431 173.257 174.700 -0.020 0.000 1.073 90 T CA -1.580 60.516 62.100 -0.007 0.000 0.999 90 T CB 1.799 70.664 68.868 -0.005 0.000 1.098 90 T HN 0.162 8.401 8.240 -0.002 0.000 0.477 91 L N 1.873 123.072 121.223 -0.041 0.000 3.449 91 L HA 0.204 4.500 4.340 -0.073 0.000 0.347 91 L C -1.651 175.145 176.870 -0.123 0.000 1.333 91 L CA 0.456 55.250 54.840 -0.076 0.000 0.905 91 L CB 1.183 43.202 42.059 -0.065 0.000 1.348 91 L HN 0.354 8.558 8.230 -0.044 0.000 0.611 92 K N -1.189 119.153 120.400 -0.097 0.000 2.263 92 K HA 0.610 5.056 4.320 -0.122 -0.199 0.282 92 K C -1.379 175.169 176.600 -0.087 0.000 1.089 92 K CA -3.006 53.220 56.287 -0.101 0.000 0.907 92 K CB -0.392 32.057 32.500 -0.085 0.000 1.148 92 K HN -0.654 7.553 8.250 -0.072 0.000 0.470 93 P HA -0.060 4.319 4.420 -0.068 0.000 0.227 93 P C -0.904 176.385 177.300 -0.019 0.000 1.161 93 P CA 0.435 63.495 63.100 -0.067 0.000 0.788 93 P CB 0.510 32.159 31.700 -0.084 0.000 0.822 94 G N -1.635 107.159 108.800 -0.010 0.000 2.730 94 G HA2 0.236 4.250 3.960 0.014 0.000 0.289 94 G HA3 0.236 4.193 3.960 -0.004 0.000 0.289 94 G C -2.321 172.567 174.900 -0.021 0.000 1.341 94 G CA -0.887 44.211 45.100 -0.003 0.000 0.932 94 G HN -0.535 7.640 8.290 -0.019 0.104 0.481 95 K N -1.466 118.922 120.400 -0.019 0.000 3.439 95 K HA 0.388 4.843 4.320 -0.045 -0.163 0.170 95 K C -1.599 174.987 176.600 -0.022 0.000 1.035 95 K CA -0.732 55.536 56.287 -0.032 0.000 0.794 95 K CB 0.798 33.278 32.500 -0.034 0.000 0.795 95 K HN 0.068 8.312 8.250 -0.010 0.000 0.519 96 V N 3.031 122.937 119.914 -0.013 0.000 2.649 96 V HA -0.064 4.053 4.120 -0.005 0.000 0.292 96 V C -0.263 175.826 176.094 -0.009 0.000 1.055 96 V CA -0.039 62.258 62.300 -0.006 0.000 1.023 96 V CB 1.017 32.841 31.823 0.002 0.000 0.992 96 V HN -0.475 7.709 8.190 -0.010 0.000 0.480 97 D N 4.890 125.288 120.400 -0.005 0.000 2.341 97 D HA 0.043 4.806 4.640 -0.010 -0.129 0.245 97 D C -0.428 175.875 176.300 0.006 0.000 1.106 97 D CA 0.238 54.237 54.000 -0.003 0.000 0.905 97 D CB 1.179 41.980 40.800 0.001 0.000 1.202 97 D HN 0.169 8.538 8.370 -0.002 0.000 0.426 98 V N 4.085 124.004 119.914 0.010 0.000 2.498 98 V HA 0.067 4.198 4.120 0.019 0.000 0.283 98 V C -1.118 174.991 176.094 0.025 0.000 1.015 98 V CA -1.730 60.582 62.300 0.020 0.000 0.867 98 V CB 2.569 34.408 31.823 0.026 0.000 1.025 98 V HN 0.537 8.636 8.190 0.006 0.095 0.441 99 K N 7.442 127.857 120.400 0.024 0.000 2.412 99 K HA -0.141 4.193 4.320 0.023 0.000 0.281 99 K C -0.359 176.262 176.600 0.035 0.000 1.027 99 K CA 0.437 56.739 56.287 0.026 0.000 0.989 99 K CB 0.328 32.841 32.500 0.022 0.000 0.935 99 K HN 0.299 8.562 8.250 0.022 0.000 0.475 100 T N 5.668 120.243 114.554 0.036 0.000 2.828 100 T HA 0.099 4.484 4.350 0.058 0.000 0.290 100 T C -1.232 173.502 174.700 0.056 0.000 1.019 100 T CA -0.802 61.327 62.100 0.048 0.000 1.031 100 T CB 1.009 69.897 68.868 0.034 0.000 1.001 100 T HN 0.064 8.321 8.240 0.029 0.000 0.531 101 D N 2.675 123.125 120.400 0.085 0.000 2.340 101 D HA 0.194 4.881 4.640 0.078 0.000 0.251 101 D C -0.228 176.130 176.300 0.097 0.000 1.080 101 D CA -0.179 53.884 54.000 0.105 0.000 0.971 101 D CB 1.315 42.216 40.800 0.167 0.000 1.137 101 D HN 0.049 8.478 8.370 0.097 0.000 0.475 102 K N 0.585 121.019 120.400 0.058 0.000 2.097 102 K HA -0.096 4.219 4.320 -0.008 0.000 0.205 102 K C 0.891 177.500 176.600 0.015 0.000 1.050 102 K CA 1.406 57.683 56.287 -0.016 0.000 0.938 102 K CB 0.065 32.496 32.500 -0.116 0.000 0.718 102 K HN 0.128 8.410 8.250 0.054 0.000 0.442 103 W N -1.332 120.001 121.300 0.055 0.000 2.248 103 W HA -0.311 4.403 4.660 0.090 0.000 0.328 103 W C -0.525 176.062 176.519 0.113 0.000 1.251 103 W CA 1.523 58.922 57.345 0.090 0.000 1.178 103 W CB 0.014 29.529 29.460 0.092 0.000 1.167 103 W HN -0.622 7.681 8.180 0.206 0.000 0.460 104 D N -2.111 118.551 120.400 0.437 0.000 3.830 104 D HA -0.306 4.480 4.640 0.245 0.000 0.247 104 D C -1.701 174.807 176.300 0.346 0.000 1.073 104 D CA 0.200 54.372 54.000 0.287 0.000 1.116 104 D CB -0.700 40.192 40.800 0.153 0.000 0.909 104 D HN -0.323 8.322 8.370 0.457 0.000 0.418 105 F N 2.487 122.551 119.950 0.190 0.000 2.404 105 F HA 0.062 4.692 4.527 0.172 0.000 0.339 105 F C -0.563 175.379 175.800 0.236 0.000 1.105 105 F CA 0.071 58.165 58.000 0.157 0.000 1.087 105 F CB 1.354 40.375 39.000 0.035 0.000 1.143 105 F HN -0.377 8.180 8.300 0.429 0.000 0.491 106 Y N 6.722 126.819 120.300 -0.339 0.000 2.465 106 Y HA -0.057 4.458 4.550 -0.058 0.000 0.323 106 Y C -1.586 174.122 175.900 -0.320 0.000 1.191 106 Y CA 0.364 58.346 58.100 -0.196 0.000 1.082 106 Y CB 1.605 40.002 38.460 -0.104 0.000 1.334 106 Y HN -0.041 7.833 8.280 -0.678 0.000 0.449 107 c N 6.159 124.381 118.600 -0.630 0.000 2.738 107 c HA -0.158 4.149 4.570 -0.439 0.000 0.270 107 c C -0.734 173.165 174.090 -0.319 0.000 1.049 107 c CA -0.224 55.840 56.329 -0.442 0.000 2.684 107 c CB -1.643 40.672 42.510 -0.326 0.000 1.606 107 c HN 0.419 8.121 8.230 -0.879 0.000 0.416 108 Q N 0.000 119.675 119.800 -0.208 0.000 2.315 108 Q HA 0.000 4.246 4.340 -0.157 0.000 0.214 108 Q CA 0.000 55.760 55.803 -0.072 0.000 1.022 108 Q CB 0.000 28.803 28.738 0.108 0.000 1.108 108 Q HN 0.000 8.167 8.270 -0.172 0.000 0.481