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 2fb7_1_A DATA FIRST_RESID 16 DATA SEQUENCE PYIGSKISLI SKAEIRYEGI LYTIDTENST VALAKVRSFG TEDRPTDRPI DATA SEQUENCE APRDETFEYI IFRGSDIKDL TVCEPPKPIM 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 16 P HA 0.000 4.381 4.420 -0.065 0.000 0.216 16 P C 0.000 177.348 177.300 0.080 0.000 1.155 16 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 16 P CB 0.000 31.657 31.700 -0.071 0.000 0.726 17 Y N -2.949 117.365 120.300 0.024 0.000 2.909 17 Y HA -0.546 3.992 4.550 -0.020 0.000 0.465 17 Y C 0.983 176.872 175.900 -0.018 0.000 1.206 17 Y CA 2.065 60.163 58.100 -0.004 0.000 2.474 17 Y CB -1.035 37.430 38.460 0.008 0.000 1.242 17 Y HN -0.132 7.916 8.280 -0.388 0.000 0.634 18 I N -4.448 116.242 120.570 0.200 0.000 4.844 18 I HA -0.319 3.911 4.170 0.101 0.000 0.039 18 I C -0.418 175.749 176.117 0.082 0.000 0.634 18 I CA 1.102 62.465 61.300 0.106 0.000 0.468 18 I CB -1.090 36.957 38.000 0.078 0.000 0.482 18 I HN 0.142 8.513 8.210 0.269 0.000 0.151 19 G N -1.081 107.745 108.800 0.043 0.000 3.058 19 G HA2 0.326 4.315 3.960 0.048 0.000 0.282 19 G HA3 0.326 4.321 3.960 0.059 0.000 0.282 19 G C -2.828 172.056 174.900 -0.028 0.000 1.248 19 G CA -0.577 44.543 45.100 0.033 0.000 0.822 19 G HN -0.600 7.698 8.290 0.012 0.000 0.579 20 S N -0.421 115.262 115.700 -0.028 0.000 2.465 20 S HA 0.174 4.599 4.470 -0.074 0.000 0.279 20 S C -0.234 174.302 174.600 -0.107 0.000 1.201 20 S CA -0.737 57.428 58.200 -0.060 0.000 1.053 20 S CB 0.586 63.769 63.200 -0.029 0.000 0.953 20 S HN -0.290 8.022 8.310 0.003 0.000 0.488 21 K N 8.603 128.881 120.400 -0.203 0.000 2.312 21 K HA 0.647 5.033 4.320 -0.306 -0.249 0.287 21 K C -0.440 176.101 176.600 -0.098 0.000 1.062 21 K CA -0.493 55.605 56.287 -0.314 0.000 0.934 21 K CB -0.222 31.808 32.500 -0.783 0.000 1.027 21 K HN 0.530 8.663 8.250 -0.194 0.000 0.478 22 I N -0.693 119.870 120.570 -0.013 0.000 3.191 22 I HA 0.773 5.039 4.170 0.046 -0.069 0.313 22 I C -2.490 173.685 176.117 0.097 0.000 1.193 22 I CA -2.740 58.587 61.300 0.045 0.000 0.968 22 I CB 4.616 42.635 38.000 0.032 0.000 1.262 22 I HN 0.604 8.807 8.210 -0.012 0.000 0.456 23 S N 0.693 116.444 115.700 0.085 0.000 2.552 23 S HA 0.846 5.609 4.470 0.129 -0.215 0.314 23 S C -2.030 172.605 174.600 0.058 0.000 1.099 23 S CA -2.006 56.250 58.200 0.093 0.000 1.070 23 S CB 1.431 64.678 63.200 0.080 0.000 0.998 23 S HN 0.611 8.959 8.310 0.063 0.000 0.474 24 L N 8.084 129.352 121.223 0.075 0.000 2.341 24 L HA 0.903 5.408 4.340 -0.012 -0.173 0.278 24 L C -2.376 174.512 176.870 0.030 0.000 1.005 24 L CA -1.657 53.193 54.840 0.015 0.000 0.818 24 L CB 3.732 45.764 42.059 -0.044 0.000 1.259 24 L HN 0.644 8.954 8.230 0.133 0.000 0.418 25 I N 6.479 127.027 120.570 -0.037 0.000 2.330 25 I HA 0.668 5.081 4.170 -0.033 -0.263 0.289 25 I C -0.263 175.801 176.117 -0.088 0.000 1.001 25 I CA -2.168 59.103 61.300 -0.047 0.000 1.193 25 I CB 0.904 38.873 38.000 -0.052 0.000 1.345 25 I HN 0.834 9.014 8.210 -0.050 0.000 0.461 26 S N 8.331 124.006 115.700 -0.042 0.000 2.624 26 S HA 0.390 4.710 4.470 -0.250 0.000 0.263 26 S C 1.748 176.345 174.600 -0.004 0.000 1.287 26 S CA -0.308 57.844 58.200 -0.079 0.000 0.990 26 S CB 1.856 65.121 63.200 0.108 0.000 0.950 26 S HN 0.674 9.024 8.310 0.068 0.000 0.561 27 K N -0.636 119.779 120.400 0.024 0.000 2.228 27 K HA -0.355 3.972 4.320 0.011 0.000 0.205 27 K C -0.202 176.416 176.600 0.029 0.000 1.045 27 K CA 2.236 58.541 56.287 0.030 0.000 0.931 27 K CB -1.052 31.477 32.500 0.049 0.000 0.727 27 K HN 0.264 8.537 8.250 0.038 0.000 0.458 28 A N -3.009 119.837 122.820 0.045 0.000 2.302 28 A HA 0.029 4.364 4.320 0.025 0.000 0.219 28 A C -0.431 177.156 177.584 0.004 0.000 1.243 28 A CA -0.173 51.883 52.037 0.032 0.000 0.856 28 A CB -0.458 18.573 19.000 0.052 0.000 0.893 28 A HN -0.626 7.514 8.150 0.070 0.053 0.491 29 E N -4.132 116.064 120.200 -0.008 0.000 2.513 29 E HA -0.416 3.969 4.350 -0.034 -0.055 0.257 29 E C -1.548 175.012 176.600 -0.066 0.000 1.098 29 E CA 0.696 57.076 56.400 -0.032 0.000 0.752 29 E CB -2.298 27.387 29.700 -0.025 0.000 1.324 29 E HN 0.013 8.171 8.360 0.000 0.203 0.403 30 I N -0.308 120.209 120.570 -0.089 0.000 2.354 30 I HA 0.164 4.211 4.170 -0.204 0.000 0.292 30 I C -1.068 174.819 176.117 -0.384 0.000 0.989 30 I CA -2.019 59.144 61.300 -0.227 0.000 1.188 30 I CB 0.803 38.664 38.000 -0.232 0.000 1.342 30 I HN -0.804 7.369 8.210 -0.040 0.013 0.457 31 R N 5.384 125.647 120.500 -0.394 0.000 2.410 31 R HA 0.376 4.766 4.340 -0.182 -0.159 0.288 31 R C -1.062 174.938 176.300 -0.499 0.000 1.051 31 R CA -1.041 54.874 56.100 -0.308 0.000 1.021 31 R CB 1.267 31.479 30.300 -0.147 0.000 1.032 31 R HN 0.318 8.396 8.270 -0.320 0.000 0.481 32 Y N 1.506 121.813 120.300 0.011 0.000 2.492 32 Y HA 0.252 4.838 4.550 0.059 0.000 0.346 32 Y C -1.670 174.273 175.900 0.071 0.000 0.997 32 Y CA -1.553 56.578 58.100 0.051 0.000 1.025 32 Y CB 4.370 42.875 38.460 0.076 0.000 1.263 32 Y HN 0.355 8.688 8.280 0.088 0.000 0.454 33 E N 1.828 122.182 120.200 0.256 0.000 2.187 33 E HA 0.934 5.618 4.350 0.230 -0.197 0.268 33 E C -1.777 174.984 176.600 0.269 0.000 0.896 33 E CA -2.152 54.402 56.400 0.257 0.000 0.766 33 E CB 2.347 32.215 29.700 0.281 0.000 1.142 33 E HN 0.216 8.724 8.360 0.247 0.000 0.408 34 G N -0.465 108.463 108.800 0.214 0.000 2.561 34 G HA2 0.419 4.677 3.960 0.176 0.000 0.310 34 G HA3 0.419 4.466 3.960 0.145 0.000 0.310 34 G C -2.901 172.024 174.900 0.042 0.000 1.292 34 G CA 0.344 45.534 45.100 0.150 0.000 0.811 34 G HN 0.237 8.638 8.290 0.186 0.000 0.482 35 I N -2.508 118.081 120.570 0.032 0.000 2.359 35 I HA 0.749 5.118 4.170 -0.047 -0.227 0.284 35 I C -0.634 175.522 176.117 0.066 0.000 1.018 35 I CA -2.429 58.870 61.300 -0.002 0.000 1.173 35 I CB 0.564 38.541 38.000 -0.039 0.000 1.326 35 I HN -0.430 7.820 8.210 0.066 0.000 0.462 36 L N 6.307 127.565 121.223 0.059 0.000 2.525 36 L HA -0.195 4.217 4.340 0.120 0.000 0.278 36 L C -1.494 175.458 176.870 0.136 0.000 1.218 36 L CA 1.126 56.021 54.840 0.092 0.000 0.878 36 L CB 0.177 42.267 42.059 0.051 0.000 1.127 36 L HN 0.373 8.616 8.230 0.022 0.000 0.492 37 Y N 8.043 128.353 120.300 0.016 0.000 2.594 37 Y HA 0.241 4.790 4.550 -0.001 0.000 0.283 37 Y C -0.622 175.282 175.900 0.007 0.000 1.140 37 Y CA 0.373 58.477 58.100 0.006 0.000 1.261 37 Y CB 2.750 41.212 38.460 0.003 0.000 1.358 37 Y HN 0.018 8.436 8.280 0.229 0.000 0.513 38 T N -0.290 114.287 114.554 0.040 0.000 2.889 38 T HA 0.192 4.471 4.350 -0.117 0.000 0.315 38 T C -2.383 172.336 174.700 0.031 0.000 1.291 38 T CA -0.307 61.767 62.100 -0.043 0.000 1.028 38 T CB 3.546 72.388 68.868 -0.044 0.000 1.235 38 T HN -0.565 7.778 8.240 0.172 0.000 0.491 39 I N 2.651 123.226 120.570 0.008 0.000 2.499 39 I HA 0.360 4.699 4.170 0.047 -0.140 0.288 39 I C -1.408 174.719 176.117 0.017 0.000 1.048 39 I CA -1.114 60.201 61.300 0.025 0.000 1.062 39 I CB 3.641 41.652 38.000 0.019 0.000 1.238 39 I HN 0.356 8.554 8.210 -0.020 0.000 0.426 40 D N 9.604 130.021 120.400 0.027 0.000 2.422 40 D HA 0.185 4.832 4.640 0.012 0.000 0.227 40 D C 0.621 176.931 176.300 0.018 0.000 1.190 40 D CA 0.091 54.103 54.000 0.020 0.000 0.905 40 D CB -0.047 40.767 40.800 0.025 0.000 1.034 40 D HN 0.571 8.965 8.370 0.040 0.000 0.507 41 T N 3.978 118.538 114.554 0.010 0.000 2.849 41 T HA -0.387 3.969 4.350 0.011 0.000 0.270 41 T C 1.489 176.195 174.700 0.010 0.000 1.066 41 T CA 4.119 66.224 62.100 0.009 0.000 1.130 41 T CB -0.195 68.675 68.868 0.003 0.000 0.864 41 T HN -0.048 8.196 8.240 0.006 0.000 0.481 42 E N 0.642 120.848 120.200 0.010 0.000 2.106 42 E HA -0.193 4.161 4.350 0.008 0.000 0.192 42 E C 0.673 177.280 176.600 0.012 0.000 0.984 42 E CA 2.483 58.888 56.400 0.009 0.000 0.806 42 E CB -0.311 29.394 29.700 0.008 0.000 0.750 42 E HN 0.439 8.770 8.360 0.009 0.035 0.458 43 N N -3.625 115.085 118.700 0.017 0.000 2.205 43 N HA 0.155 4.906 4.740 0.018 0.000 0.201 43 N C -0.925 174.601 175.510 0.026 0.000 1.128 43 N CA -0.116 52.946 53.050 0.020 0.000 0.867 43 N CB 1.050 39.551 38.487 0.022 0.000 0.996 43 N HN -0.710 7.681 8.380 0.018 0.000 0.503 44 S N -4.123 111.592 115.700 0.025 0.000 3.382 44 S HA -0.381 4.118 4.470 0.023 -0.015 0.293 44 S C -0.987 173.639 174.600 0.042 0.000 1.262 44 S CA 1.619 59.836 58.200 0.027 0.000 0.969 44 S CB -1.368 61.846 63.200 0.023 0.000 1.136 44 S HN 0.260 8.404 8.310 0.021 0.178 0.635 45 T N -2.135 112.448 114.554 0.049 0.000 2.884 45 T HA -0.032 4.533 4.350 0.089 -0.162 0.298 45 T C -0.689 174.061 174.700 0.083 0.000 0.998 45 T CA -0.146 61.997 62.100 0.071 0.000 1.124 45 T CB 0.674 69.577 68.868 0.059 0.000 0.931 45 T HN -0.779 7.443 8.240 0.040 0.041 0.531 46 V N 5.187 125.177 119.914 0.125 0.000 2.394 46 V HA 0.090 4.270 4.120 0.099 0.000 0.282 46 V C -1.599 174.592 176.094 0.162 0.000 1.031 46 V CA -0.996 61.386 62.300 0.136 0.000 0.881 46 V CB 0.629 32.539 31.823 0.146 0.000 0.982 46 V HN -0.178 8.110 8.190 0.164 0.000 0.451 47 A N 8.740 131.642 122.820 0.137 0.000 2.280 47 A HA 0.394 4.783 4.320 0.116 0.000 0.320 47 A C -1.899 175.790 177.584 0.174 0.000 1.366 47 A CA -1.412 50.712 52.037 0.145 0.000 0.938 47 A CB 0.480 19.576 19.000 0.159 0.000 1.157 47 A HN 0.914 9.136 8.150 0.119 0.000 0.536 48 L N 3.876 125.192 121.223 0.155 0.000 2.344 48 L HA 0.198 4.636 4.340 0.164 0.000 0.272 48 L C -1.262 175.682 176.870 0.123 0.000 1.035 48 L CA -0.897 54.033 54.840 0.151 0.000 0.807 48 L CB 2.348 44.509 42.059 0.169 0.000 1.237 48 L HN -0.134 8.172 8.230 0.126 0.000 0.442 49 A N 0.687 123.563 122.820 0.093 0.000 2.459 49 A HA 0.156 4.531 4.320 0.092 0.000 0.296 49 A C -2.514 175.097 177.584 0.046 0.000 1.039 49 A CA -0.450 51.597 52.037 0.017 0.000 0.698 49 A CB 2.333 21.204 19.000 -0.216 0.000 1.261 49 A HN -0.044 8.170 8.150 0.108 0.000 0.405 50 K N 0.044 120.489 120.400 0.074 0.000 3.451 50 K HA -0.395 4.001 4.320 0.128 0.000 0.273 50 K C -2.312 174.354 176.600 0.111 0.000 0.944 50 K CA 0.633 56.974 56.287 0.092 0.000 0.734 50 K CB -1.690 30.843 32.500 0.054 0.000 1.437 50 K HN 0.372 8.687 8.250 0.108 0.000 0.454 51 V N -0.543 119.447 119.914 0.126 0.000 2.415 51 V HA -0.230 3.977 4.120 0.145 0.000 0.267 51 V C -0.412 175.782 176.094 0.165 0.000 1.042 51 V CA 0.867 63.254 62.300 0.145 0.000 1.000 51 V CB -0.237 31.663 31.823 0.129 0.000 1.015 51 V HN 0.063 8.329 8.190 0.127 0.000 0.478 52 R N 6.162 126.774 120.500 0.188 0.000 2.709 52 R HA 0.157 4.603 4.340 0.177 0.000 0.270 52 R C -1.273 175.168 176.300 0.235 0.000 1.038 52 R CA -1.759 54.452 56.100 0.186 0.000 0.872 52 R CB 3.425 33.818 30.300 0.154 0.000 1.259 52 R HN -0.057 8.334 8.270 0.202 0.000 0.473 53 S N 1.966 117.769 115.700 0.171 0.000 2.576 53 S HA -0.027 4.532 4.470 0.148 0.000 0.272 53 S C -0.525 174.177 174.600 0.171 0.000 1.352 53 S CA 1.306 59.573 58.200 0.111 0.000 1.021 53 S CB 0.445 63.634 63.200 -0.018 0.000 0.887 53 S HN 0.265 8.652 8.310 0.128 0.000 0.542 54 F N -2.298 117.665 119.950 0.022 0.000 2.646 54 F HA 0.325 4.860 4.527 0.014 0.000 0.364 54 F C -0.574 175.221 175.800 -0.008 0.000 1.137 54 F CA -1.580 56.425 58.000 0.008 0.000 1.085 54 F CB 0.249 39.252 39.000 0.004 0.000 1.331 54 F HN -0.090 7.823 8.300 -0.645 0.000 0.472 55 G N 5.626 114.423 108.800 -0.004 0.000 2.362 55 G HA2 -0.199 3.765 3.960 0.007 0.000 0.189 55 G HA3 -0.199 3.702 3.960 -0.100 0.000 0.189 55 G C -1.948 172.925 174.900 -0.045 0.000 1.374 55 G CA -0.667 44.409 45.100 -0.040 0.000 1.140 55 G HN 0.202 8.513 8.290 0.035 0.000 0.611 56 T N -0.315 114.232 114.554 -0.013 0.000 0.543 56 T HA -0.330 4.020 4.350 0.000 0.000 0.774 56 T C -1.220 173.476 174.700 -0.007 0.000 0.992 56 T CA 0.754 62.848 62.100 -0.010 0.000 4.075 56 T CB 0.188 69.044 68.868 -0.019 0.000 2.302 56 T HN 0.006 8.248 8.240 0.003 0.000 0.398 57 E N 4.061 124.262 120.200 0.002 0.000 4.416 57 E HA 0.076 4.431 4.350 0.009 0.000 0.416 57 E C -0.143 176.457 176.600 -0.001 0.000 1.099 57 E CA -0.773 55.631 56.400 0.006 0.000 2.560 57 E CB 0.658 30.365 29.700 0.011 0.000 1.873 57 E HN 0.187 8.550 8.360 0.004 0.000 0.726 58 D N -2.750 117.651 120.400 0.002 0.000 2.378 58 D HA -0.090 4.548 4.640 -0.003 0.000 0.227 58 D C -0.589 175.710 176.300 -0.002 0.000 1.012 58 D CA 1.145 55.144 54.000 -0.001 0.000 0.905 58 D CB 0.028 40.829 40.800 0.001 0.000 0.895 58 D HN 0.044 8.417 8.370 0.005 0.000 0.532 59 R N -2.048 118.451 120.500 -0.002 0.000 2.744 59 R HA 0.355 4.693 4.340 -0.003 0.000 0.279 59 R C -1.906 174.392 176.300 -0.004 0.000 0.977 59 R CA -2.921 53.178 56.100 -0.002 0.000 0.906 59 R CB 0.454 30.755 30.300 0.001 0.000 1.197 59 R HN -0.342 7.774 8.270 -0.000 0.153 0.463 60 P HA 0.074 4.488 4.420 -0.011 0.000 0.246 60 P C -1.205 176.093 177.300 -0.003 0.000 1.686 60 P CA -0.483 62.613 63.100 -0.007 0.000 0.867 60 P CB -1.615 30.081 31.700 -0.007 0.000 1.733 61 T N -4.191 110.363 114.554 0.000 0.000 3.032 61 T HA -0.365 3.990 4.350 0.007 0.000 0.453 61 T C -0.459 174.244 174.700 0.006 0.000 0.774 61 T CA 0.720 62.823 62.100 0.005 0.000 2.352 61 T CB -0.985 67.888 68.868 0.007 0.000 1.663 61 T HN -0.031 8.103 8.240 -0.000 0.105 0.599 62 D N 0.881 121.284 120.400 0.005 0.000 2.363 62 D HA -0.156 4.487 4.640 0.004 0.000 0.220 62 D C -0.661 175.644 176.300 0.008 0.000 0.994 62 D CA 1.672 55.675 54.000 0.005 0.000 0.890 62 D CB 0.235 41.037 40.800 0.004 0.000 0.906 62 D HN 0.151 8.524 8.370 0.005 0.000 0.530 63 R N -2.810 117.695 120.500 0.010 0.000 3.039 63 R HA 0.315 4.662 4.340 0.013 0.000 0.264 63 R C -2.659 173.651 176.300 0.017 0.000 1.708 63 R CA -2.790 53.318 56.100 0.013 0.000 1.134 63 R CB -1.134 29.173 30.300 0.012 0.000 1.386 63 R HN -0.679 7.478 8.270 0.010 0.118 0.477 64 P HA -0.102 4.332 4.420 0.022 0.000 0.260 64 P C -1.130 176.189 177.300 0.032 0.000 1.172 64 P CA 0.209 63.324 63.100 0.025 0.000 0.760 64 P CB 0.283 31.999 31.700 0.027 0.000 0.773 65 I N 2.512 123.103 120.570 0.036 0.000 2.428 65 I HA 0.007 4.200 4.170 0.039 0.000 0.289 65 I C 0.048 176.203 176.117 0.063 0.000 1.019 65 I CA -1.193 60.134 61.300 0.044 0.000 1.351 65 I CB -0.070 37.955 38.000 0.042 0.000 1.412 65 I HN -0.125 8.105 8.210 0.032 0.000 0.513 66 A N 8.542 131.402 122.820 0.067 0.000 2.294 66 A HA 0.470 4.861 4.320 0.119 0.000 0.330 66 A C -2.375 175.267 177.584 0.097 0.000 1.133 66 A CA -2.655 49.436 52.037 0.090 0.000 0.836 66 A CB 0.345 19.385 19.000 0.066 0.000 1.190 66 A HN -0.005 8.177 8.150 0.054 0.000 0.492 67 P HA -0.103 4.392 4.420 0.125 0.000 0.257 67 P C -1.566 175.776 177.300 0.071 0.000 1.359 67 P CA 0.547 63.719 63.100 0.121 0.000 1.239 67 P CB -1.271 30.521 31.700 0.154 0.000 1.549 68 R N 2.271 122.808 120.500 0.061 0.000 2.576 68 R HA 0.281 4.643 4.340 0.036 0.000 0.283 68 R C -1.658 174.667 176.300 0.042 0.000 1.493 68 R CA -0.444 55.681 56.100 0.042 0.000 1.170 68 R CB 1.682 32.001 30.300 0.032 0.000 1.189 68 R HN 0.042 8.316 8.270 0.069 0.037 0.542 69 D N 3.082 123.507 120.400 0.042 0.000 2.756 69 D HA 0.149 4.816 4.640 0.045 0.000 0.226 69 D C -1.683 174.637 176.300 0.034 0.000 1.186 69 D CA -0.461 53.566 54.000 0.046 0.000 0.845 69 D CB 3.036 43.873 40.800 0.062 0.000 1.610 69 D HN 0.367 8.759 8.370 0.037 0.000 0.465 70 E N 1.819 122.043 120.200 0.040 0.000 2.299 70 E HA 0.288 4.643 4.350 0.008 0.000 0.265 70 E C -1.354 175.284 176.600 0.065 0.000 0.911 70 E CA -1.171 55.249 56.400 0.034 0.000 0.789 70 E CB 2.730 32.450 29.700 0.033 0.000 1.246 70 E HN 0.040 8.431 8.360 0.051 0.000 0.427 71 T N 2.924 117.498 114.554 0.032 0.000 2.781 71 T HA 0.246 4.659 4.350 0.104 0.000 0.305 71 T C -1.679 173.157 174.700 0.226 0.000 1.001 71 T CA 0.457 62.586 62.100 0.048 0.000 0.950 71 T CB 0.103 68.864 68.868 -0.178 0.000 0.955 71 T HN 0.363 8.594 8.240 -0.014 0.000 0.471 72 F N 6.501 126.565 119.950 0.190 0.000 2.640 72 F HA 0.198 4.926 4.527 0.335 0.000 0.285 72 F C -0.419 175.492 175.800 0.185 0.000 1.031 72 F CA 0.339 58.479 58.000 0.233 0.000 1.240 72 F CB 1.646 40.707 39.000 0.102 0.000 1.011 72 F HN 0.127 8.642 8.300 0.359 0.000 0.656 73 E N -0.767 119.546 120.200 0.187 0.000 2.502 73 E HA -0.132 4.116 4.350 -0.171 0.000 0.194 73 E C -0.282 176.260 176.600 -0.096 0.000 1.062 73 E CA 0.216 56.615 56.400 -0.002 0.000 0.867 73 E CB -0.188 29.584 29.700 0.119 0.000 0.888 73 E HN 0.257 8.804 8.360 0.311 0.000 0.510 74 Y N -2.457 117.769 120.300 -0.123 0.000 2.861 74 Y HA 0.012 4.507 4.550 -0.092 0.000 0.344 74 Y C -1.506 174.273 175.900 -0.203 0.000 1.272 74 Y CA -0.472 57.548 58.100 -0.134 0.000 1.502 74 Y CB 0.056 38.438 38.460 -0.130 0.000 1.333 74 Y HN -0.462 7.985 8.280 0.416 0.083 0.634 75 I N 1.893 122.352 120.570 -0.185 0.000 2.828 75 I HA 0.172 4.079 4.170 -0.437 0.000 0.295 75 I C -2.658 173.257 176.117 -0.336 0.000 1.459 75 I CA -1.708 59.349 61.300 -0.405 0.000 1.015 75 I CB 3.141 40.765 38.000 -0.627 0.000 1.345 75 I HN -0.247 7.950 8.210 -0.020 0.000 0.449 76 I N 5.765 126.124 120.570 -0.352 0.000 2.354 76 I HA 0.449 4.744 4.170 -0.068 -0.166 0.292 76 I C -0.782 175.143 176.117 -0.320 0.000 0.989 76 I CA -1.308 59.874 61.300 -0.197 0.000 1.188 76 I CB 0.842 38.801 38.000 -0.068 0.000 1.342 76 I HN 0.066 8.052 8.210 -0.373 0.000 0.457 77 F N 6.493 126.426 119.950 -0.027 0.000 2.425 77 F HA 0.268 4.773 4.527 -0.037 0.000 0.331 77 F C 1.228 177.023 175.800 -0.009 0.000 1.085 77 F CA -1.180 56.805 58.000 -0.026 0.000 1.028 77 F CB 2.184 41.170 39.000 -0.024 0.000 1.177 77 F HN 0.630 9.046 8.300 0.193 0.000 0.487 78 R N 2.543 123.158 120.500 0.191 0.000 2.303 78 R HA -0.241 4.142 4.340 0.072 0.000 0.225 78 R C 1.711 178.070 176.300 0.098 0.000 1.114 78 R CA 1.828 57.992 56.100 0.107 0.000 1.007 78 R CB -0.568 29.782 30.300 0.084 0.000 0.861 78 R HN 0.744 9.148 8.270 0.224 0.000 0.471 79 G N -1.855 107.019 108.800 0.123 0.000 3.444 79 G HA2 -0.411 3.601 3.960 0.069 0.000 0.222 79 G HA3 -0.411 3.593 3.960 0.063 -0.007 0.222 79 G C 1.626 176.552 174.900 0.044 0.000 1.358 79 G CA 0.998 46.142 45.100 0.073 0.000 0.880 79 G HN 0.055 8.399 8.290 0.189 0.059 0.555 80 S N 1.992 117.718 115.700 0.043 0.000 2.507 80 S HA -0.173 4.310 4.470 0.022 0.000 0.235 80 S C 0.102 174.721 174.600 0.030 0.000 0.988 80 S CA 1.849 60.067 58.200 0.030 0.000 0.944 80 S CB -0.020 63.197 63.200 0.028 0.000 0.762 80 S HN 0.031 8.285 8.310 0.049 0.085 0.526 81 D N -0.492 119.935 120.400 0.046 0.000 2.395 81 D HA 0.157 4.818 4.640 0.036 0.000 0.226 81 D C -1.674 174.631 176.300 0.008 0.000 1.146 81 D CA 0.280 54.308 54.000 0.046 0.000 0.830 81 D CB -0.039 40.818 40.800 0.095 0.000 0.958 81 D HN -0.116 8.298 8.370 0.063 -0.006 0.501 82 I N -1.642 118.918 120.570 -0.016 0.000 2.359 82 I HA 0.112 4.322 4.170 -0.111 -0.107 0.294 82 I C -0.071 176.023 176.117 -0.039 0.000 0.987 82 I CA -2.589 58.672 61.300 -0.065 0.000 1.225 82 I CB -0.129 37.825 38.000 -0.077 0.000 1.366 82 I HN -0.595 7.535 8.210 0.001 0.081 0.466 83 K N 4.643 125.016 120.400 -0.045 0.000 2.262 83 K HA 0.018 4.327 4.320 -0.019 0.000 0.200 83 K C -0.139 176.444 176.600 -0.027 0.000 1.049 83 K CA -0.070 56.200 56.287 -0.028 0.000 0.979 83 K CB 1.284 33.768 32.500 -0.026 0.000 0.773 83 K HN 0.720 8.825 8.250 -0.065 0.106 0.474 84 D N -2.584 117.795 120.400 -0.036 0.000 2.787 84 D HA 0.052 4.681 4.640 -0.019 0.000 0.215 84 D C -2.459 173.826 176.300 -0.026 0.000 1.246 84 D CA 0.624 54.609 54.000 -0.025 0.000 0.798 84 D CB 2.810 43.598 40.800 -0.020 0.000 1.649 84 D HN -0.699 7.641 8.370 -0.052 0.000 0.507 85 L N 4.463 125.677 121.223 -0.015 0.000 2.353 85 L HA 0.400 4.853 4.340 -0.009 -0.118 0.270 85 L C -0.697 176.175 176.870 0.003 0.000 1.003 85 L CA -0.599 54.236 54.840 -0.008 0.000 0.862 85 L CB 1.259 43.314 42.059 -0.006 0.000 1.221 85 L HN 0.313 8.536 8.230 -0.011 0.000 0.430 86 T N 7.499 122.059 114.554 0.010 0.000 2.756 86 T HA 0.358 4.715 4.350 0.012 0.000 0.290 86 T C -1.503 173.212 174.700 0.025 0.000 0.985 86 T CA -0.285 61.825 62.100 0.016 0.000 0.955 86 T CB 0.678 69.556 68.868 0.018 0.000 0.930 86 T HN 0.462 8.709 8.240 0.012 0.000 0.451 87 V N 3.008 122.934 119.914 0.019 0.000 2.716 87 V HA 0.304 4.436 4.120 0.020 0.000 0.304 87 V C -1.108 174.999 176.094 0.021 0.000 1.053 87 V CA -1.432 60.879 62.300 0.017 0.000 0.984 87 V CB 1.135 32.963 31.823 0.008 0.000 1.021 87 V HN 0.344 8.543 8.190 0.015 0.000 0.467 88 C N 4.163 123.474 119.300 0.018 0.000 2.689 88 C HA 0.188 4.668 4.460 0.033 0.000 0.336 88 C C -0.330 174.665 174.990 0.009 0.000 1.304 88 C CA -0.557 58.476 59.018 0.025 0.000 1.860 88 C CB 1.560 29.329 27.740 0.048 0.000 2.405 88 C HN 0.354 8.587 8.230 0.005 0.000 0.557 89 E N 0.992 121.188 120.200 -0.007 0.000 2.265 89 E HA 0.468 4.818 4.350 0.000 0.000 0.262 89 E C -2.882 173.713 176.600 -0.008 0.000 0.889 89 E CA -3.210 53.186 56.400 -0.008 0.000 0.789 89 E CB 0.258 29.948 29.700 -0.017 0.000 1.221 89 E HN -0.249 8.102 8.360 -0.015 0.000 0.414 90 P HA 0.466 4.882 4.420 -0.006 0.000 0.280 90 P C -1.748 175.548 177.300 -0.006 0.000 1.300 90 P CA -1.399 61.699 63.100 -0.004 0.000 0.785 90 P CB -0.331 31.368 31.700 -0.001 0.000 0.874 91 P HA -0.044 4.372 4.420 -0.008 0.000 0.217 91 P C -0.633 176.660 177.300 -0.011 0.000 1.150 91 P CA 0.962 64.055 63.100 -0.012 0.000 0.832 91 P CB 0.504 32.192 31.700 -0.020 0.000 0.787 92 K N -1.930 118.463 120.400 -0.012 0.000 2.572 92 K HA 0.189 4.503 4.320 -0.010 0.000 0.244 92 K C -2.092 174.503 176.600 -0.008 0.000 0.965 92 K CA -1.538 54.743 56.287 -0.011 0.000 0.943 92 K CB 1.892 34.383 32.500 -0.015 0.000 1.154 92 K HN -0.227 8.015 8.250 -0.012 0.000 0.447 93 P HA -0.035 4.384 4.420 -0.003 0.000 0.221 93 P C -0.891 176.407 177.300 -0.004 0.000 1.150 93 P CA 0.851 63.949 63.100 -0.003 0.000 0.800 93 P CB 0.298 31.998 31.700 -0.001 0.000 0.787 94 I N 0.083 120.651 120.570 -0.005 0.000 2.362 94 I HA 0.107 4.274 4.170 -0.004 0.000 0.289 94 I C -0.963 175.150 176.117 -0.007 0.000 0.994 94 I CA -0.542 60.755 61.300 -0.005 0.000 1.158 94 I CB 0.724 38.721 38.000 -0.005 0.000 1.315 94 I HN -0.632 7.543 8.210 -0.005 0.032 0.451 95 M N 0.000 119.596 119.600 -0.007 0.000 2.572 95 M HA 0.000 4.474 4.480 -0.010 0.000 0.227 95 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 95 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 95 M HN 0.000 8.287 8.290 -0.005 0.000 0.411