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 1whj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLPN SDHTTSRAML TSLGLKLGDR VVIAGQKVGT LRFCGTTEFA DATA SEQUENCE SGQWAGIELD EPEGKNNGSV GRVQYFKCAP KYGIFAPLSK ISKLKDSGPS DATA SEQUENCE SG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 1.662 117.361 115.700 -0.003 0.000 2.706 2 S HA 0.264 4.732 4.470 -0.003 0.000 0.270 2 S C 0.643 175.240 174.600 -0.004 0.000 1.163 2 S CA -0.382 57.816 58.200 -0.003 0.000 1.042 2 S CB 1.247 64.445 63.200 -0.004 0.000 1.079 2 S HN 0.169 8.478 8.310 -0.002 0.000 0.474 3 S N 5.571 121.269 115.700 -0.004 0.000 2.338 3 S HA -0.114 4.353 4.470 -0.005 0.000 0.218 3 S C 0.752 175.348 174.600 -0.006 0.000 1.032 3 S CA 1.333 59.531 58.200 -0.004 0.000 0.999 3 S CB 0.394 63.592 63.200 -0.003 0.000 0.905 3 S HN 0.463 8.771 8.310 -0.003 0.000 0.439 4 G N -0.407 108.390 108.800 -0.005 0.000 2.546 4 G HA2 0.154 4.110 3.960 -0.006 0.000 0.320 4 G HA3 0.154 4.111 3.960 -0.004 0.000 0.320 4 G C -1.414 173.483 174.900 -0.005 0.000 0.984 4 G CA -0.222 44.875 45.100 -0.005 0.000 1.183 4 G HN -0.077 8.210 8.290 -0.004 0.000 0.443 5 S N 2.874 118.570 115.700 -0.006 0.000 5.768 5 S HA -0.008 4.460 4.470 -0.004 0.000 0.129 5 S C 0.325 174.921 174.600 -0.007 0.000 1.124 5 S CA 0.265 58.461 58.200 -0.005 0.000 1.411 5 S CB 0.155 63.352 63.200 -0.005 0.000 1.995 5 S HN -0.277 8.028 8.310 -0.008 0.000 0.565 6 S N 2.535 118.230 115.700 -0.009 0.000 2.583 6 S HA 0.147 4.612 4.470 -0.009 0.000 0.203 6 S C -0.020 174.568 174.600 -0.019 0.000 0.952 6 S CA 0.673 58.866 58.200 -0.012 0.000 0.887 6 S CB 0.696 63.889 63.200 -0.012 0.000 0.857 6 S HN 0.247 8.551 8.310 -0.010 0.000 0.611 7 G N -0.282 108.502 108.800 -0.026 0.000 2.337 7 G HA2 -0.070 3.874 3.960 -0.027 0.000 0.310 7 G HA3 -0.070 3.868 3.960 -0.037 0.000 0.310 7 G C -2.136 172.732 174.900 -0.053 0.000 1.534 7 G CA -0.344 44.735 45.100 -0.035 0.000 0.982 7 G HN -0.109 8.167 8.290 -0.024 0.000 0.672 8 L N -0.861 120.330 121.223 -0.054 0.000 0.596 8 L HA -0.255 4.055 4.340 -0.050 0.000 0.356 8 L C -1.809 175.034 176.870 -0.046 0.000 1.005 8 L CA -0.419 54.380 54.840 -0.067 0.000 1.223 8 L CB 0.300 42.273 42.059 -0.143 0.000 0.021 8 L HN -0.021 8.185 8.230 -0.041 0.000 0.096 9 P HA -0.017 4.402 4.420 -0.003 0.000 0.270 9 P C -1.623 175.678 177.300 0.002 0.000 1.221 9 P CA -0.169 62.929 63.100 -0.004 0.000 0.788 9 P CB 0.594 32.301 31.700 0.011 0.000 0.904 10 N N -0.370 118.337 118.700 0.013 0.000 2.502 10 N HA -0.051 4.703 4.740 0.023 0.000 0.280 10 N C 0.986 176.519 175.510 0.039 0.000 1.223 10 N CA -0.194 52.870 53.050 0.023 0.000 0.966 10 N CB 0.976 39.474 38.487 0.017 0.000 1.203 10 N HN -0.022 8.366 8.380 0.012 0.000 0.565 11 S N -1.389 114.339 115.700 0.048 0.000 2.557 11 S HA -0.385 4.119 4.470 0.057 0.000 0.240 11 S C -0.784 173.857 174.600 0.068 0.000 1.210 11 S CA 2.222 60.455 58.200 0.054 0.000 2.526 11 S CB -0.507 62.718 63.200 0.040 0.000 1.373 11 S HN 0.232 8.570 8.310 0.047 0.000 0.497 12 D N -0.070 120.372 120.400 0.069 0.000 2.352 12 D HA -0.052 4.628 4.640 0.067 0.000 0.238 12 D C -0.926 175.470 176.300 0.161 0.000 1.286 12 D CA 1.007 55.059 54.000 0.086 0.000 0.923 12 D CB 0.607 41.452 40.800 0.076 0.000 1.146 12 D HN -0.315 8.034 8.370 0.057 0.055 0.471 13 H N -0.925 118.154 119.070 0.016 0.000 3.006 13 H HA -0.217 4.346 4.556 0.012 0.000 0.340 13 H C -1.540 173.800 175.328 0.020 0.000 1.118 13 H CA 0.194 56.251 56.048 0.015 0.000 1.110 13 H CB -0.732 29.039 29.762 0.015 0.000 1.608 13 H HN 0.233 8.574 8.280 0.100 0.000 0.395 14 T N 0.969 115.521 114.554 -0.003 0.000 2.779 14 T HA 0.274 4.684 4.350 0.099 0.000 0.280 14 T C -0.321 174.356 174.700 -0.040 0.000 0.987 14 T CA -0.670 61.446 62.100 0.026 0.000 0.966 14 T CB 1.454 70.336 68.868 0.023 0.000 0.933 14 T HN -0.321 7.878 8.240 -0.067 0.000 0.442 15 T N 4.457 119.015 114.554 0.006 0.000 3.287 15 T HA 0.213 4.525 4.350 -0.062 0.000 0.253 15 T C -0.233 174.458 174.700 -0.015 0.000 0.975 15 T CA 0.593 62.682 62.100 -0.018 0.000 0.912 15 T CB -0.012 68.868 68.868 0.020 0.000 1.071 15 T HN 0.213 8.491 8.240 0.064 0.000 0.578 16 S N 0.187 115.874 115.700 -0.021 0.000 2.588 16 S HA 0.189 4.638 4.470 -0.035 0.000 0.245 16 S C -0.367 174.205 174.600 -0.046 0.000 1.021 16 S CA -0.264 57.915 58.200 -0.036 0.000 1.006 16 S CB 0.244 63.414 63.200 -0.049 0.000 0.830 16 S HN -0.324 7.875 8.310 -0.020 0.099 0.468 17 R N -1.187 119.287 120.500 -0.043 0.000 2.276 17 R HA 0.021 4.336 4.340 -0.042 0.000 0.195 17 R C -0.046 176.230 176.300 -0.040 0.000 0.908 17 R CA 1.038 57.113 56.100 -0.042 0.000 1.083 17 R CB 1.160 31.434 30.300 -0.043 0.000 1.182 17 R HN 0.025 8.190 8.270 -0.044 0.079 0.608 18 A N -2.065 120.731 122.820 -0.041 0.000 2.532 18 A HA 0.138 4.437 4.320 -0.034 0.000 0.273 18 A C 0.058 177.622 177.584 -0.034 0.000 1.342 18 A CA 0.749 52.764 52.037 -0.036 0.000 0.929 18 A CB -0.719 18.258 19.000 -0.038 0.000 1.051 18 A HN 0.207 8.330 8.150 -0.045 0.000 0.521 19 M N -2.415 117.163 119.600 -0.036 0.000 2.627 19 M HA 0.036 4.496 4.480 -0.033 0.000 0.236 19 M C 1.123 177.401 176.300 -0.037 0.000 1.483 19 M CA 1.464 56.743 55.300 -0.035 0.000 1.139 19 M CB 0.544 33.122 32.600 -0.036 0.000 1.399 19 M HN -0.262 7.904 8.290 -0.038 0.100 0.549 20 L N -0.374 120.825 121.223 -0.041 0.000 2.093 20 L HA -0.258 4.056 4.340 -0.042 0.000 0.208 20 L C 1.991 178.841 176.870 -0.034 0.000 1.085 20 L CA 3.600 58.416 54.840 -0.041 0.000 0.755 20 L CB -0.436 41.595 42.059 -0.048 0.000 0.904 20 L HN 0.129 8.333 8.230 -0.043 0.000 0.435 21 T N -2.522 112.013 114.554 -0.032 0.000 2.851 21 T HA -0.208 4.126 4.350 -0.026 0.000 0.262 21 T C 1.456 176.141 174.700 -0.025 0.000 1.043 21 T CA 3.123 65.207 62.100 -0.027 0.000 1.140 21 T CB -0.632 68.221 68.868 -0.025 0.000 0.872 21 T HN -0.443 7.777 8.240 -0.033 0.000 0.446 22 S N 0.682 116.367 115.700 -0.026 0.000 2.355 22 S HA -0.126 4.331 4.470 -0.022 0.000 0.222 22 S C 1.059 175.645 174.600 -0.024 0.000 1.031 22 S CA 2.374 60.559 58.200 -0.024 0.000 0.993 22 S CB -0.230 62.955 63.200 -0.025 0.000 0.859 22 S HN -0.310 7.983 8.310 -0.028 0.000 0.453 23 L N -2.299 118.908 121.223 -0.027 0.000 2.044 23 L HA -0.112 4.213 4.340 -0.025 0.000 0.205 23 L C 0.654 177.509 176.870 -0.025 0.000 1.075 23 L CA 1.339 56.163 54.840 -0.027 0.000 0.747 23 L CB 0.856 42.896 42.059 -0.031 0.000 0.903 23 L HN -0.179 7.921 8.230 -0.029 0.112 0.435 24 G N -3.493 105.292 108.800 -0.026 0.000 2.151 24 G HA2 -0.245 3.715 3.960 -0.024 0.000 0.156 24 G HA3 -0.245 3.702 3.960 -0.022 0.000 0.156 24 G C -0.762 174.122 174.900 -0.027 0.000 1.017 24 G CA -0.655 44.431 45.100 -0.024 0.000 0.686 24 G HN -0.318 7.845 8.290 -0.029 0.110 0.503 25 L N -1.160 120.044 121.223 -0.031 0.000 2.322 25 L HA 0.241 4.561 4.340 -0.032 0.000 0.269 25 L C -1.574 175.272 176.870 -0.039 0.000 1.012 25 L CA -0.909 53.910 54.840 -0.035 0.000 0.815 25 L CB 1.816 43.852 42.059 -0.039 0.000 1.295 25 L HN -0.500 7.711 8.230 -0.033 0.000 0.438 26 K N -2.413 117.963 120.400 -0.041 0.000 2.555 26 K HA 0.186 4.477 4.320 -0.048 0.000 0.279 26 K C -1.812 174.761 176.600 -0.045 0.000 0.986 26 K CA -1.767 54.494 56.287 -0.042 0.000 0.880 26 K CB 3.713 36.193 32.500 -0.032 0.000 1.474 26 K HN -0.036 8.251 8.250 -0.039 -0.061 0.433 27 L N -0.093 121.103 121.223 -0.045 0.000 2.638 27 L HA -0.322 3.986 4.340 -0.052 0.000 0.273 27 L C 1.311 178.163 176.870 -0.030 0.000 1.147 27 L CA 1.415 56.231 54.840 -0.041 0.000 0.941 27 L CB -1.126 40.916 42.059 -0.030 0.000 1.251 27 L HN 0.325 8.528 8.230 -0.045 0.000 0.479 28 G N 4.533 113.311 108.800 -0.036 0.000 2.155 28 G HA2 -0.300 3.641 3.960 -0.030 0.000 0.135 28 G HA3 -0.300 3.647 3.960 -0.021 0.000 0.135 28 G C -1.332 173.551 174.900 -0.029 0.000 1.023 28 G CA -0.561 44.522 45.100 -0.029 0.000 0.688 28 G HN 0.259 8.520 8.290 -0.048 0.000 0.499 29 D N -0.379 119.999 120.400 -0.036 0.000 2.419 29 D HA 0.252 4.877 4.640 -0.026 0.000 0.234 29 D C -1.096 175.183 176.300 -0.035 0.000 1.014 29 D CA -1.010 52.971 54.000 -0.032 0.000 0.919 29 D CB 2.765 43.546 40.800 -0.031 0.000 1.366 29 D HN -0.658 7.685 8.370 -0.045 0.000 0.490 30 R N 1.333 121.817 120.500 -0.027 0.000 2.216 30 R HA 0.164 4.598 4.340 -0.030 -0.112 0.332 30 R C -0.254 176.031 176.300 -0.025 0.000 1.056 30 R CA 0.196 56.281 56.100 -0.025 0.000 0.901 30 R CB -0.451 29.840 30.300 -0.017 0.000 1.039 30 R HN 0.419 8.675 8.270 -0.023 0.000 0.456 31 V N -0.793 119.104 119.914 -0.029 0.000 3.234 31 V HA 0.839 5.025 4.120 -0.023 -0.080 0.317 31 V C -2.110 173.974 176.094 -0.017 0.000 1.147 31 V CA -2.773 59.512 62.300 -0.025 0.000 1.037 31 V CB 3.140 34.944 31.823 -0.033 0.000 1.148 31 V HN 0.505 8.675 8.190 -0.034 0.000 0.455 32 V N 0.250 120.156 119.914 -0.013 0.000 2.655 32 V HA 0.653 4.972 4.120 -0.002 -0.201 0.301 32 V C -1.911 174.183 176.094 -0.001 0.000 1.082 32 V CA -2.571 59.727 62.300 -0.005 0.000 0.899 32 V CB 3.452 35.273 31.823 -0.004 0.000 1.014 32 V HN 0.381 8.562 8.190 -0.015 0.000 0.429 33 I N 9.159 129.734 120.570 0.009 0.000 2.421 33 I HA -0.165 4.013 4.170 0.013 0.000 0.291 33 I C -0.462 175.664 176.117 0.015 0.000 1.089 33 I CA 0.365 61.676 61.300 0.018 0.000 1.354 33 I CB -1.303 36.721 38.000 0.041 0.000 1.413 33 I HN 0.450 8.667 8.210 0.011 0.000 0.513 34 A N 7.444 130.267 122.820 0.005 0.000 2.826 34 A HA -0.372 3.984 4.320 -0.005 -0.038 0.274 34 A C 0.477 178.063 177.584 0.002 0.000 1.443 34 A CA 0.507 52.546 52.037 0.002 0.000 0.833 34 A CB -1.840 17.166 19.000 0.010 0.000 1.023 34 A HN 1.081 9.119 8.150 -0.001 0.111 0.600 35 G N -3.089 105.711 108.800 0.000 0.000 2.283 35 G HA2 -0.439 3.520 3.960 -0.002 0.000 0.280 35 G HA3 -0.439 3.520 3.960 -0.002 0.000 0.280 35 G C -0.727 174.175 174.900 0.004 0.000 1.029 35 G CA 0.822 45.922 45.100 -0.000 0.000 0.840 35 G HN -0.069 8.191 8.290 -0.001 0.029 0.505 36 Q N -1.294 118.511 119.800 0.008 0.000 2.245 36 Q HA 0.071 4.416 4.340 0.008 0.000 0.172 36 Q C -0.491 175.516 176.000 0.012 0.000 0.604 36 Q CA -0.003 55.806 55.803 0.010 0.000 0.812 36 Q CB 2.523 31.269 28.738 0.013 0.000 1.149 36 Q HN -0.323 7.822 8.270 0.009 0.130 0.467 37 K N 1.927 122.337 120.400 0.017 0.000 2.368 37 K HA -0.116 4.215 4.320 0.018 0.000 0.282 37 K C -1.395 175.213 176.600 0.014 0.000 1.035 37 K CA 0.414 56.712 56.287 0.019 0.000 0.973 37 K CB 0.445 32.962 32.500 0.028 0.000 0.957 37 K HN -0.497 7.764 8.250 0.019 0.000 0.474 38 V N 3.328 123.251 119.914 0.014 0.000 2.370 38 V HA 0.374 4.632 4.120 0.004 -0.135 0.279 38 V C -0.049 176.051 176.094 0.011 0.000 1.029 38 V CA -1.708 60.598 62.300 0.009 0.000 0.870 38 V CB 0.213 32.042 31.823 0.010 0.000 0.984 38 V HN 0.184 8.384 8.190 0.017 0.000 0.451 39 G N 6.348 115.147 108.800 -0.001 0.000 2.695 39 G HA2 0.506 4.470 3.960 0.007 0.000 0.290 39 G HA3 0.506 4.458 3.960 -0.013 0.000 0.290 39 G C -2.410 172.470 174.900 -0.033 0.000 1.410 39 G CA -0.335 44.760 45.100 -0.009 0.000 0.844 39 G HN 0.134 8.420 8.290 -0.007 0.000 0.478 40 T N 2.391 116.915 114.554 -0.050 0.000 2.744 40 T HA 0.255 4.684 4.350 -0.053 -0.111 0.291 40 T C -0.382 174.244 174.700 -0.123 0.000 0.957 40 T CA -0.342 61.717 62.100 -0.069 0.000 1.002 40 T CB 0.713 69.548 68.868 -0.055 0.000 0.919 40 T HN -0.121 8.094 8.240 -0.042 0.000 0.468 41 L N 8.374 129.533 121.223 -0.106 0.000 2.477 41 L HA -0.124 4.116 4.340 -0.166 0.000 0.272 41 L C -1.129 175.651 176.870 -0.151 0.000 1.157 41 L CA 0.853 55.614 54.840 -0.131 0.000 0.889 41 L CB 0.480 42.487 42.059 -0.087 0.000 1.158 41 L HN 0.504 8.688 8.230 -0.077 0.000 0.473 42 R N 5.785 126.145 120.500 -0.233 0.000 2.197 42 R HA 0.204 4.479 4.340 -0.107 0.000 0.188 42 R C -0.313 175.969 176.300 -0.030 0.000 1.015 42 R CA 0.536 56.521 56.100 -0.191 0.000 1.132 42 R CB 1.614 31.659 30.300 -0.425 0.000 1.134 42 R HN -0.069 8.016 8.270 -0.308 0.000 0.560 43 F N -0.179 119.648 119.950 -0.205 0.000 2.532 43 F HA 0.118 4.671 4.527 0.043 0.000 0.321 43 F C -2.187 173.630 175.800 0.028 0.000 1.089 43 F CA -0.455 57.546 58.000 0.002 0.000 0.926 43 F CB 3.039 42.151 39.000 0.186 0.000 1.168 43 F HN -0.672 7.528 8.300 -0.167 0.000 0.459 44 C N 2.928 121.845 119.300 -0.639 0.000 2.535 44 C HA 0.746 5.314 4.460 -0.024 -0.122 0.319 44 C C -1.494 173.237 174.990 -0.432 0.000 1.171 44 C CA -2.503 56.327 59.018 -0.314 0.000 1.394 44 C CB 4.156 31.780 27.740 -0.193 0.000 1.990 44 C HN 0.192 7.700 8.230 -1.203 0.000 0.466 45 G N 5.156 113.955 108.800 -0.003 0.000 2.347 45 G HA2 -0.018 3.973 3.960 0.052 0.000 0.224 45 G HA3 -0.018 3.977 3.960 0.058 0.000 0.224 45 G C -2.448 172.657 174.900 0.341 0.000 1.318 45 G CA 0.209 45.377 45.100 0.113 0.000 1.016 45 G HN 0.635 9.010 8.290 0.141 0.000 0.469 46 T N 1.113 115.893 114.554 0.376 0.000 2.943 46 T HA 0.886 5.669 4.350 0.422 -0.179 0.284 46 T C 0.054 175.009 174.700 0.425 0.000 1.015 46 T CA -2.252 60.074 62.100 0.375 0.000 1.042 46 T CB 2.121 71.131 68.868 0.237 0.000 1.055 46 T HN -0.089 8.353 8.240 0.337 0.000 0.500 47 T N -0.313 114.384 114.554 0.238 0.000 2.948 47 T HA 0.382 4.956 4.350 0.374 0.000 0.285 47 T C -0.213 174.431 174.700 -0.092 0.000 1.019 47 T CA -1.879 60.234 62.100 0.021 0.000 1.013 47 T CB 1.774 70.199 68.868 -0.739 0.000 1.117 47 T HN 0.063 8.447 8.240 0.239 0.000 0.533 48 E N 0.166 120.344 120.200 -0.037 0.000 2.251 48 E HA 0.079 4.407 4.350 -0.036 0.000 0.194 48 E C 1.272 177.827 176.600 -0.074 0.000 0.964 48 E CA 1.235 57.620 56.400 -0.026 0.000 0.868 48 E CB 0.783 30.503 29.700 0.034 0.000 0.828 48 E HN -0.045 8.410 8.360 0.158 0.000 0.481 49 F N -1.641 118.239 119.950 -0.115 0.000 2.149 49 F HA -0.089 4.372 4.527 -0.111 0.000 0.294 49 F C -0.053 175.650 175.800 -0.163 0.000 1.095 49 F CA 0.644 58.548 58.000 -0.160 0.000 1.276 49 F CB -0.371 38.481 39.000 -0.245 0.000 1.023 49 F HN -0.271 8.041 8.300 0.019 0.000 0.480 50 A N -0.922 121.142 122.820 -1.260 0.000 2.352 50 A HA 0.198 4.337 4.320 -0.302 0.000 0.299 50 A C -1.747 175.620 177.584 -0.362 0.000 1.160 50 A CA -1.038 50.558 52.037 -0.735 0.000 0.933 50 A CB 1.680 20.052 19.000 -1.047 0.000 1.387 50 A HN -0.618 6.009 8.150 -2.539 0.000 0.487 51 S N -0.435 115.261 115.700 -0.007 0.000 2.532 51 S HA 0.118 4.628 4.470 0.067 0.000 0.299 51 S C 0.127 174.923 174.600 0.327 0.000 1.105 51 S CA -0.676 57.598 58.200 0.124 0.000 1.018 51 S CB 0.640 63.882 63.200 0.070 0.000 1.021 51 S HN 0.005 8.361 8.310 0.076 0.000 0.483 52 G N 4.284 113.244 108.800 0.267 0.000 2.343 52 G HA2 -0.186 3.813 3.960 0.065 0.000 0.562 52 G HA3 -0.186 3.802 3.960 0.047 0.000 0.562 52 G C -2.839 172.126 174.900 0.108 0.000 1.269 52 G CA -0.628 44.550 45.100 0.130 0.000 1.011 52 G HN -0.060 8.354 8.290 0.207 0.000 0.498 53 Q N 0.364 120.073 119.800 -0.152 0.000 2.294 53 Q HA 0.143 4.665 4.340 0.097 -0.124 0.257 53 Q C -0.181 175.637 176.000 -0.304 0.000 0.955 53 Q CA 0.422 56.167 55.803 -0.097 0.000 0.936 53 Q CB 0.330 29.011 28.738 -0.096 0.000 1.188 53 Q HN 0.060 8.196 8.270 -0.224 0.000 0.420 54 W N 4.205 125.589 121.300 0.140 0.000 3.055 54 W HA 0.353 5.256 4.660 0.161 -0.147 0.340 54 W C -2.195 174.471 176.519 0.246 0.000 1.180 54 W CA -1.380 56.089 57.345 0.207 0.000 1.077 54 W CB 4.228 33.858 29.460 0.283 0.000 1.479 54 W HN 1.259 9.580 8.180 0.418 0.110 0.593 55 A N -2.689 120.453 122.820 0.536 0.000 2.513 55 A HA 0.545 5.207 4.320 0.408 -0.097 0.296 55 A C -1.931 175.656 177.584 0.006 0.000 1.052 55 A CA -0.292 51.921 52.037 0.293 0.000 0.714 55 A CB 3.042 22.106 19.000 0.107 0.000 1.279 55 A HN 0.175 8.727 8.150 0.669 0.000 0.397 56 G N 2.482 111.166 108.800 -0.193 0.000 2.865 56 G HA2 0.353 3.399 3.960 -1.745 0.000 0.292 56 G HA3 0.353 3.846 3.960 -0.778 0.000 0.292 56 G C -0.957 173.340 174.900 -1.004 0.000 0.800 56 G CA -0.557 43.962 45.100 -0.969 0.000 1.838 56 G HN 0.076 8.414 8.290 0.251 0.103 0.535 57 I N 4.860 125.075 120.570 -0.593 0.000 2.662 57 I HA 0.062 4.110 4.170 -0.440 -0.142 0.291 57 I C -1.261 174.646 176.117 -0.350 0.000 1.046 57 I CA 0.186 61.240 61.300 -0.409 0.000 1.361 57 I CB 1.659 39.559 38.000 -0.166 0.000 1.429 57 I HN 0.091 8.033 8.210 -0.446 0.000 0.558 58 E N 4.284 124.346 120.200 -0.229 0.000 2.207 58 E HA 0.351 4.778 4.350 0.128 0.000 0.250 58 E C -0.616 176.017 176.600 0.055 0.000 0.890 58 E CA -2.146 54.250 56.400 -0.006 0.000 0.749 58 E CB 1.570 31.276 29.700 0.010 0.000 1.193 58 E HN -0.031 8.192 8.360 -0.230 0.000 0.423 59 L N 6.754 128.050 121.223 0.122 0.000 2.456 59 L HA -0.200 4.184 4.340 0.073 0.000 0.272 59 L C 0.146 177.139 176.870 0.205 0.000 1.189 59 L CA 1.007 55.925 54.840 0.129 0.000 0.846 59 L CB -0.192 41.935 42.059 0.113 0.000 1.111 59 L HN -0.273 8.045 8.230 0.146 0.000 0.475 60 D N 0.989 121.471 120.400 0.137 0.000 2.178 60 D HA -0.207 4.486 4.640 0.090 0.000 0.202 60 D C -0.319 176.139 176.300 0.263 0.000 0.974 60 D CA 2.833 56.913 54.000 0.133 0.000 0.841 60 D CB 0.982 41.826 40.800 0.072 0.000 0.953 60 D HN 0.578 9.002 8.370 0.091 0.000 0.478 61 E N -4.412 115.940 120.200 0.255 0.000 2.232 61 E HA 0.358 4.938 4.350 0.384 0.000 0.264 61 E C -2.220 174.373 176.600 -0.012 0.000 0.973 61 E CA -2.491 54.053 56.400 0.240 0.000 0.849 61 E CB 1.784 31.534 29.700 0.083 0.000 1.198 61 E HN -0.214 8.226 8.360 0.170 0.021 0.407 62 P HA 0.056 3.525 4.420 -1.843 -0.154 0.259 62 P C -1.421 175.641 177.300 -0.397 0.000 1.635 62 P CA 0.598 63.123 63.100 -0.957 0.000 1.199 62 P CB -0.499 30.790 31.700 -0.685 0.000 1.850 63 E N 2.364 122.403 120.200 -0.268 0.000 3.254 63 E HA 0.221 4.498 4.350 -0.122 0.000 0.184 63 E C -1.371 175.190 176.600 -0.066 0.000 0.967 63 E CA -0.723 55.605 56.400 -0.120 0.000 1.311 63 E CB 1.567 31.233 29.700 -0.057 0.000 1.071 63 E HN 0.084 8.251 8.360 -0.280 0.025 0.456 64 G N -1.404 107.347 108.800 -0.082 0.000 2.432 64 G HA2 0.370 4.345 3.960 0.025 0.000 0.331 64 G HA3 0.370 4.400 3.960 0.043 -0.044 0.331 64 G C -1.283 173.610 174.900 -0.012 0.000 1.170 64 G CA -1.028 44.071 45.100 -0.001 0.000 0.943 64 G HN -0.499 7.594 8.290 -0.174 0.092 0.483 65 K N -0.103 120.305 120.400 0.013 0.000 2.827 65 K HA 0.103 4.403 4.320 -0.033 0.000 0.222 65 K C -0.915 175.668 176.600 -0.028 0.000 1.114 65 K CA -0.662 55.614 56.287 -0.018 0.000 1.206 65 K CB -0.591 31.894 32.500 -0.026 0.000 1.035 65 K HN 0.283 8.559 8.250 0.044 0.000 0.464 66 N N -2.525 116.176 118.700 0.002 0.000 3.339 66 N HA 0.103 4.811 4.740 -0.054 0.000 0.275 66 N C -2.707 172.806 175.510 0.005 0.000 1.514 66 N CA -0.005 53.038 53.050 -0.012 0.000 0.879 66 N CB 4.064 42.568 38.487 0.027 0.000 1.557 66 N HN -0.730 7.562 8.380 0.019 0.099 0.524 67 N N -1.739 116.936 118.700 -0.041 0.000 2.536 67 N HA 0.314 5.218 4.740 0.028 -0.147 0.286 67 N C -0.222 175.186 175.510 -0.170 0.000 1.577 67 N CA -0.636 52.390 53.050 -0.041 0.000 0.883 67 N CB 1.608 40.082 38.487 -0.021 0.000 1.390 67 N HN -0.062 8.275 8.380 -0.071 0.000 0.491 68 G N -1.948 106.618 108.800 -0.391 0.000 2.317 68 G HA2 -0.380 2.184 3.960 -2.266 0.000 0.227 68 G HA3 -0.380 3.270 3.960 -0.653 -0.082 0.227 68 G C -1.621 172.966 174.900 -0.521 0.000 1.042 68 G CA 0.383 44.922 45.100 -0.935 0.000 0.623 68 G HN 0.333 8.456 8.290 -0.278 0.000 0.509 69 S N -0.376 115.208 115.700 -0.193 0.000 2.568 69 S HA 0.195 4.755 4.470 0.149 0.000 0.302 69 S C -1.163 173.404 174.600 -0.054 0.000 1.082 69 S CA -1.447 56.741 58.200 -0.019 0.000 1.009 69 S CB 3.208 66.387 63.200 -0.036 0.000 1.069 69 S HN -1.000 7.107 8.310 -0.181 0.095 0.500 70 V N 4.003 123.912 119.914 -0.008 0.000 2.284 70 V HA 0.301 4.399 4.120 -0.256 -0.132 0.274 70 V C 0.658 176.691 176.094 -0.102 0.000 1.023 70 V CA -2.149 60.038 62.300 -0.188 0.000 0.808 70 V CB -1.098 30.440 31.823 -0.474 0.000 1.035 70 V HN 0.237 8.540 8.190 0.189 0.000 0.445 71 G N 8.800 117.532 108.800 -0.114 0.000 2.846 71 G HA2 -0.482 3.430 3.960 -0.080 0.000 0.317 71 G HA3 -0.482 3.432 3.960 -0.076 0.000 0.317 71 G C 0.251 175.122 174.900 -0.049 0.000 1.210 71 G CA 1.790 46.843 45.100 -0.078 0.000 0.972 71 G HN 0.441 8.651 8.290 -0.132 0.000 0.567 72 R N 2.970 123.448 120.500 -0.036 0.000 2.250 72 R HA 0.124 4.442 4.340 -0.038 0.000 0.194 72 R C 0.396 176.668 176.300 -0.048 0.000 0.927 72 R CA 0.266 56.344 56.100 -0.037 0.000 1.052 72 R CB 0.706 30.987 30.300 -0.032 0.000 1.055 72 R HN -0.086 8.166 8.270 -0.030 0.000 0.537 73 V N 1.764 121.651 119.914 -0.043 0.000 2.530 73 V HA -0.029 3.999 4.120 -0.152 0.000 0.282 73 V C -1.215 174.804 176.094 -0.126 0.000 1.048 73 V CA -0.553 61.673 62.300 -0.124 0.000 0.997 73 V CB 0.363 32.092 31.823 -0.157 0.000 0.987 73 V HN -0.558 7.624 8.190 -0.014 0.000 0.477 74 Q N 5.366 125.022 119.800 -0.240 0.000 2.274 74 Q HA 0.094 4.463 4.340 0.049 0.000 0.260 74 Q C -1.328 174.479 176.000 -0.322 0.000 0.974 74 Q CA 0.065 55.788 55.803 -0.132 0.000 0.876 74 Q CB 2.269 30.958 28.738 -0.082 0.000 1.297 74 Q HN 0.154 8.266 8.270 -0.264 0.000 0.446 75 Y N 3.926 124.170 120.300 -0.092 0.000 2.972 75 Y HA 0.262 4.648 4.550 -0.273 0.000 0.229 75 Y C -0.399 175.564 175.900 0.104 0.000 0.980 75 Y CA 0.791 58.829 58.100 -0.104 0.000 1.475 75 Y CB 2.268 40.757 38.460 0.049 0.000 1.459 75 Y HN -0.025 8.428 8.280 0.288 0.000 0.460 76 F N -4.110 115.964 119.950 0.205 0.000 2.620 76 F HA 0.379 4.977 4.527 0.119 0.000 0.320 76 F C -2.204 173.655 175.800 0.098 0.000 1.069 76 F CA -2.146 55.932 58.000 0.130 0.000 0.953 76 F CB 2.155 41.224 39.000 0.114 0.000 1.322 76 F HN -0.576 7.708 8.300 -0.025 0.000 0.479 77 K N 0.087 120.581 120.400 0.156 0.000 2.130 77 K HA 0.328 4.605 4.320 -0.071 0.000 0.268 77 K C -0.892 175.774 176.600 0.110 0.000 0.983 77 K CA -0.185 56.126 56.287 0.040 0.000 0.893 77 K CB 0.609 33.141 32.500 0.054 0.000 1.066 77 K HN 0.229 8.644 8.250 0.275 0.000 0.450 78 C N -1.144 118.172 119.300 0.027 0.000 3.216 78 C HA 0.171 4.658 4.460 0.045 0.000 0.346 78 C C -1.362 173.642 174.990 0.023 0.000 1.384 78 C CA -2.869 56.186 59.018 0.061 0.000 1.208 78 C CB 2.197 30.059 27.740 0.203 0.000 1.483 78 C HN 0.244 8.454 8.230 -0.033 0.000 0.453 79 A N 1.016 123.828 122.820 -0.014 0.000 2.386 79 A HA 0.098 4.436 4.320 0.029 0.000 0.246 79 A C -1.683 176.049 177.584 0.247 0.000 1.089 79 A CA -0.831 51.234 52.037 0.048 0.000 0.790 79 A CB -0.881 18.020 19.000 -0.165 0.000 1.042 79 A HN 0.124 8.210 8.150 -0.108 0.000 0.497 80 P HA -0.112 4.363 4.420 0.093 0.000 0.271 80 P C -0.721 176.671 177.300 0.153 0.000 1.216 80 P CA 0.141 63.333 63.100 0.153 0.000 0.771 80 P CB 0.126 31.878 31.700 0.087 0.000 0.864 81 K N -3.937 116.488 120.400 0.041 0.000 3.125 81 K HA -0.398 4.084 4.320 -0.049 -0.192 0.268 81 K C -0.290 176.188 176.600 -0.203 0.000 1.078 81 K CA 1.740 57.979 56.287 -0.080 0.000 0.775 81 K CB -3.194 29.219 32.500 -0.145 0.000 1.253 81 K HN 0.109 8.382 8.250 0.039 0.000 0.486 82 Y N -2.306 118.017 120.300 0.039 0.000 2.784 82 Y HA 0.159 4.739 4.550 0.050 0.000 0.267 82 Y C 0.274 176.239 175.900 0.109 0.000 1.117 82 Y CA 1.152 59.289 58.100 0.063 0.000 1.231 82 Y CB 3.185 41.684 38.460 0.065 0.000 1.441 82 Y HN -0.336 8.050 8.280 0.190 0.009 0.469 83 G N -1.962 107.023 108.800 0.310 0.000 2.406 83 G HA2 0.146 4.545 3.960 0.499 0.000 0.251 83 G HA3 0.146 4.329 3.960 0.371 0.000 0.251 83 G C -2.771 172.295 174.900 0.278 0.000 1.271 83 G CA 0.163 45.503 45.100 0.399 0.000 0.859 83 G HN -0.453 7.995 8.290 0.264 0.000 0.540 84 I N 1.149 121.860 120.570 0.235 0.000 2.994 84 I HA 0.325 4.662 4.170 0.278 0.000 0.306 84 I C -2.541 173.611 176.117 0.059 0.000 1.195 84 I CA -2.087 59.326 61.300 0.188 0.000 1.001 84 I CB 4.301 42.378 38.000 0.128 0.000 1.244 84 I HN 0.648 8.985 8.210 0.211 0.000 0.437 85 F N 2.150 122.176 119.950 0.127 0.000 2.520 85 F HA 0.844 5.760 4.527 0.238 -0.247 0.322 85 F C -0.470 175.554 175.800 0.373 0.000 1.103 85 F CA -2.067 56.067 58.000 0.223 0.000 0.926 85 F CB 2.895 41.987 39.000 0.153 0.000 1.154 85 F HN -0.056 8.512 8.300 0.446 0.000 0.453 86 A N 3.339 126.525 122.820 0.610 0.000 2.572 86 A HA 0.492 5.242 4.320 0.718 0.000 0.295 86 A C -3.534 174.244 177.584 0.323 0.000 1.072 86 A CA -2.431 49.920 52.037 0.524 0.000 0.691 86 A CB 2.309 21.452 19.000 0.238 0.000 1.291 86 A HN 0.156 8.610 8.150 0.506 0.000 0.404 87 P HA -0.002 4.090 4.420 -0.948 -0.240 0.261 87 P C 0.347 177.521 177.300 -0.210 0.000 1.203 87 P CA -0.621 62.158 63.100 -0.535 0.000 0.767 87 P CB -0.074 31.277 31.700 -0.582 0.000 0.785 88 L N 7.764 128.890 121.223 -0.161 0.000 2.021 88 L HA -0.361 3.960 4.340 -0.032 0.000 0.215 88 L C 1.908 178.724 176.870 -0.090 0.000 1.074 88 L CA 3.578 58.373 54.840 -0.075 0.000 0.760 88 L CB -0.074 41.955 42.059 -0.051 0.000 0.889 88 L HN 0.124 8.112 8.230 -0.210 0.117 0.433 89 S N -4.338 111.285 115.700 -0.128 0.000 2.440 89 S HA -0.288 4.135 4.470 -0.077 0.000 0.238 89 S C 0.861 175.409 174.600 -0.087 0.000 1.010 89 S CA 2.656 60.794 58.200 -0.103 0.000 0.972 89 S CB -0.113 63.016 63.200 -0.119 0.000 0.774 89 S HN 0.256 8.457 8.310 -0.177 0.002 0.501 90 K N -2.967 117.373 120.400 -0.100 0.000 2.379 90 K HA 0.038 4.325 4.320 -0.055 0.000 0.194 90 K C -1.076 175.502 176.600 -0.037 0.000 1.031 90 K CA -0.123 56.125 56.287 -0.065 0.000 1.037 90 K CB 1.076 33.533 32.500 -0.071 0.000 0.824 90 K HN -0.040 7.926 8.250 -0.137 0.202 0.516 91 I N 0.626 121.173 120.570 -0.038 0.000 2.312 91 I HA 0.206 4.563 4.170 -0.013 -0.195 0.290 91 I C -0.538 175.563 176.117 -0.026 0.000 1.008 91 I CA -0.323 60.964 61.300 -0.022 0.000 1.226 91 I CB 0.826 38.819 38.000 -0.012 0.000 1.371 91 I HN -0.261 7.704 8.210 -0.055 0.213 0.468 92 S N 5.842 121.529 115.700 -0.022 0.000 2.751 92 S HA 0.294 4.748 4.470 -0.026 0.000 0.310 92 S C -1.229 173.359 174.600 -0.020 0.000 1.128 92 S CA -2.098 56.089 58.200 -0.022 0.000 0.931 92 S CB 2.950 66.138 63.200 -0.020 0.000 1.177 92 S HN 0.227 8.527 8.310 -0.017 0.000 0.530 93 K N 0.612 121.000 120.400 -0.020 0.000 2.355 93 K HA -0.231 4.077 4.320 -0.021 0.000 0.270 93 K C 0.176 176.767 176.600 -0.015 0.000 1.003 93 K CA 0.378 56.654 56.287 -0.019 0.000 0.957 93 K CB 0.426 32.915 32.500 -0.018 0.000 0.939 93 K HN 0.255 8.493 8.250 -0.020 0.000 0.482 94 L N 4.616 125.831 121.223 -0.014 0.000 2.482 94 L HA -0.043 4.291 4.340 -0.009 0.000 0.273 94 L C 0.253 177.117 176.870 -0.009 0.000 1.228 94 L CA 0.745 55.579 54.840 -0.010 0.000 0.827 94 L CB 0.666 42.720 42.059 -0.009 0.000 1.099 94 L HN -0.330 7.891 8.230 -0.016 0.000 0.494 95 K N 1.721 122.117 120.400 -0.007 0.000 0.841 95 K HA -0.436 3.881 4.320 -0.004 0.000 0.809 95 K C -0.982 175.613 176.600 -0.007 0.000 2.059 95 K CA 1.311 57.595 56.287 -0.006 0.000 1.442 95 K CB -0.273 32.224 32.500 -0.006 0.000 2.678 95 K HN 0.179 8.426 8.250 -0.005 0.000 0.259 96 D N -2.067 118.329 120.400 -0.006 0.000 2.870 96 D HA -0.221 4.415 4.640 -0.006 0.000 0.228 96 D C -1.533 174.763 176.300 -0.007 0.000 1.147 96 D CA 1.467 55.463 54.000 -0.007 0.000 0.757 96 D CB -0.679 40.116 40.800 -0.008 0.000 1.091 96 D HN -0.073 8.294 8.370 -0.005 0.000 0.429 97 S N -2.619 113.078 115.700 -0.006 0.000 2.538 97 S HA 0.198 4.664 4.470 -0.006 0.000 0.288 97 S C -0.474 174.124 174.600 -0.004 0.000 1.108 97 S CA -0.610 57.587 58.200 -0.005 0.000 0.971 97 S CB 1.546 64.743 63.200 -0.005 0.000 1.041 97 S HN -0.427 7.855 8.310 -0.005 0.025 0.483 98 G N 3.165 111.963 108.800 -0.004 0.000 2.040 98 G HA2 0.058 4.016 3.960 -0.002 0.000 0.195 98 G HA3 0.058 4.016 3.960 -0.002 0.000 0.195 98 G C -1.196 173.702 174.900 -0.003 0.000 2.245 98 G CA -0.083 45.015 45.100 -0.003 0.000 0.911 98 G HN 0.194 8.481 8.290 -0.005 0.000 0.566 99 P HA -0.049 4.369 4.420 -0.004 0.000 0.217 99 P C 0.924 178.223 177.300 -0.002 0.000 1.151 99 P CA 0.173 63.272 63.100 -0.003 0.000 0.828 99 P CB 0.639 32.338 31.700 -0.003 0.000 0.788 100 S N -2.413 113.286 115.700 -0.002 0.000 3.844 100 S HA -0.357 4.112 4.470 -0.001 0.000 0.256 100 S C 1.313 175.913 174.600 -0.001 0.000 1.740 100 S CA 2.253 60.452 58.200 -0.001 0.000 3.913 100 S CB -1.205 61.994 63.200 -0.001 0.000 0.658 100 S HN 0.006 8.315 8.310 -0.001 0.000 0.463 101 S N 2.349 118.048 115.700 -0.001 0.000 2.400 101 S HA -0.059 4.411 4.470 -0.001 0.000 0.232 101 S C 0.240 174.839 174.600 -0.001 0.000 1.025 101 S CA 1.473 59.672 58.200 -0.001 0.000 0.993 101 S CB 0.837 64.036 63.200 -0.002 0.000 0.808 101 S HN -0.084 8.183 8.310 -0.002 0.043 0.478 102 G N 0.000 108.799 108.800 -0.001 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 102 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 102 G HN 0.000 8.267 8.290 -0.002 0.022 0.925