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 1tba_1_A DATA FIRST_RESID 11 DATA SEQUENCE EGSIGNGLDL TGILFGNIDS EGRLLQDDDG EGRGGTGFDA ELRENIGSLS DATA SEQUENCE KLGLDSMLLE VIDLKEA 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 11 E HA 0.000 4.351 4.350 0.001 0.000 0.291 11 E C 0.000 176.601 176.600 0.001 0.000 1.382 11 E CA 0.000 56.401 56.400 0.001 0.000 0.976 11 E CB 0.000 29.701 29.700 0.001 0.000 0.812 12 G N 0.631 109.432 108.800 0.001 0.000 2.570 12 G HA2 0.179 4.140 3.960 0.002 0.000 0.310 12 G HA3 0.179 4.139 3.960 0.001 0.000 0.310 12 G C -1.718 173.183 174.900 0.002 0.000 1.266 12 G CA 0.578 45.679 45.100 0.002 0.000 0.825 12 G HN -0.160 8.130 8.290 0.001 0.000 0.483 13 S N -1.102 114.599 115.700 0.002 0.000 2.648 13 S HA 0.329 4.800 4.470 0.002 0.000 0.305 13 S C -0.456 174.145 174.600 0.002 0.000 1.094 13 S CA -0.419 57.782 58.200 0.002 0.000 0.983 13 S CB 1.268 64.469 63.200 0.003 0.000 1.101 13 S HN 0.107 8.418 8.310 0.002 0.000 0.514 14 I N 1.530 122.102 120.570 0.002 0.000 2.330 14 I HA 0.090 4.261 4.170 0.002 0.000 0.289 14 I C -0.472 175.647 176.117 0.002 0.000 1.001 14 I CA 0.109 61.410 61.300 0.002 0.000 1.193 14 I CB 0.625 38.626 38.000 0.002 0.000 1.345 14 I HN 0.204 8.415 8.210 0.002 0.000 0.461 15 G N 7.009 115.811 108.800 0.002 0.000 2.830 15 G HA2 -0.292 3.669 3.960 0.002 0.000 0.298 15 G HA3 -0.292 3.669 3.960 0.003 0.000 0.298 15 G C -1.139 173.763 174.900 0.003 0.000 1.031 15 G CA -0.391 44.710 45.100 0.003 0.000 1.179 15 G HN 0.365 8.656 8.290 0.002 0.000 0.527 16 N N 1.690 120.391 118.700 0.003 0.000 2.483 16 N HA 0.018 4.761 4.740 0.004 0.000 0.269 16 N C 0.044 175.557 175.510 0.004 0.000 1.209 16 N CA 0.278 53.330 53.050 0.003 0.000 0.969 16 N CB 0.907 39.395 38.487 0.003 0.000 1.173 16 N HN -0.288 8.093 8.380 0.002 0.000 0.475 17 G N -0.848 107.954 108.800 0.005 0.000 2.406 17 G HA2 -0.143 3.820 3.960 0.006 0.000 0.680 17 G HA3 -0.143 3.820 3.960 0.005 0.000 0.680 17 G C -2.218 172.686 174.900 0.008 0.000 1.338 17 G CA -0.691 44.413 45.100 0.006 0.000 0.941 17 G HN 0.090 8.383 8.290 0.005 0.000 0.633 18 L N -1.982 119.246 121.223 0.009 0.000 2.335 18 L HA 0.527 4.873 4.340 0.011 0.000 0.268 18 L C -1.774 175.105 176.870 0.015 0.000 1.016 18 L CA -1.197 53.650 54.840 0.012 0.000 0.805 18 L CB 2.890 44.956 42.059 0.012 0.000 1.311 18 L HN 0.191 8.427 8.230 0.009 0.000 0.456 19 D N 0.441 120.851 120.400 0.018 0.000 2.453 19 D HA 0.112 4.765 4.640 0.021 0.000 0.223 19 D C -0.811 175.507 176.300 0.031 0.000 1.183 19 D CA 0.393 54.407 54.000 0.023 0.000 0.933 19 D CB -0.363 40.450 40.800 0.022 0.000 1.038 19 D HN 0.341 8.721 8.370 0.016 0.000 0.513 20 L N 3.043 124.285 121.223 0.031 0.000 2.728 20 L HA 0.168 4.535 4.340 0.044 0.000 0.235 20 L C 0.388 177.293 176.870 0.058 0.000 1.197 20 L CA 0.097 54.962 54.840 0.040 0.000 0.992 20 L CB -0.224 41.852 42.059 0.028 0.000 1.263 20 L HN -0.480 7.765 8.230 0.025 0.000 0.484 21 T N 0.335 114.929 114.554 0.066 0.000 2.778 21 T HA -0.276 4.115 4.350 0.069 0.000 0.269 21 T C 1.549 176.363 174.700 0.191 0.000 1.050 21 T CA 3.902 66.062 62.100 0.101 0.000 1.137 21 T CB -0.309 68.619 68.868 0.100 0.000 0.860 21 T HN 0.118 8.307 8.240 0.054 0.084 0.468 22 G N -1.227 107.674 108.800 0.168 0.000 2.595 22 G HA2 0.020 4.210 3.960 0.383 0.000 0.213 22 G HA3 0.020 4.068 3.960 0.146 0.000 0.213 22 G C 0.451 175.464 174.900 0.189 0.000 1.141 22 G CA 0.307 45.541 45.100 0.223 0.000 0.806 22 G HN -0.027 8.308 8.290 0.114 0.024 0.530 23 I N 1.460 122.100 120.570 0.116 0.000 2.151 23 I HA -0.411 3.807 4.170 0.080 0.000 0.243 23 I C 1.132 177.303 176.117 0.091 0.000 1.080 23 I CA 2.694 64.045 61.300 0.085 0.000 1.339 23 I CB -0.309 37.722 38.000 0.053 0.000 1.039 23 I HN -0.350 7.806 8.210 0.096 0.112 0.409 24 L N -6.490 114.776 121.223 0.072 0.000 2.478 24 L HA -0.104 4.251 4.340 0.025 0.000 0.223 24 L C 1.186 178.086 176.870 0.051 0.000 1.140 24 L CA 2.827 57.682 54.840 0.025 0.000 0.842 24 L CB -0.432 41.601 42.059 -0.042 0.000 0.953 24 L HN -0.702 7.568 8.230 0.066 0.000 0.452 25 F N 0.627 120.603 119.950 0.044 0.000 2.664 25 F HA 0.194 4.762 4.527 0.068 0.000 0.296 25 F C 0.524 176.399 175.800 0.124 0.000 1.125 25 F CA -0.029 58.015 58.000 0.074 0.000 1.444 25 F CB 1.034 40.065 39.000 0.051 0.000 1.114 25 F HN -0.315 7.931 8.300 0.272 0.217 0.576 26 G N -1.349 107.631 108.800 0.301 0.000 2.496 26 G HA2 -0.164 3.893 3.960 0.161 0.000 0.220 26 G HA3 -0.164 3.930 3.960 0.223 0.000 0.220 26 G C -2.664 172.309 174.900 0.122 0.000 3.253 26 G CA 0.170 45.389 45.100 0.199 0.000 0.843 26 G HN -0.639 7.759 8.290 0.240 0.037 0.512 27 N N -1.596 117.159 118.700 0.091 0.000 2.569 27 N HA -0.487 4.285 4.740 0.054 0.000 0.297 27 N C -2.378 173.167 175.510 0.059 0.000 1.415 27 N CA 0.789 53.876 53.050 0.061 0.000 0.742 27 N CB -0.271 38.241 38.487 0.042 0.000 1.031 27 N HN -0.128 8.307 8.380 0.091 0.000 0.485 28 I N -6.695 113.908 120.570 0.054 0.000 3.174 28 I HA 0.779 5.072 4.170 0.040 -0.099 0.313 28 I C -1.789 174.348 176.117 0.034 0.000 1.155 28 I CA -2.608 58.719 61.300 0.046 0.000 0.977 28 I CB 4.741 42.777 38.000 0.060 0.000 1.248 28 I HN -0.472 7.769 8.210 0.052 0.000 0.453 29 D N 2.350 122.766 120.400 0.027 0.000 2.277 29 D HA 0.410 5.062 4.640 0.020 0.000 0.249 29 D C 1.095 177.408 176.300 0.022 0.000 1.134 29 D CA -0.717 53.296 54.000 0.021 0.000 0.863 29 D CB 1.072 41.882 40.800 0.016 0.000 1.143 29 D HN 0.539 8.793 8.370 0.026 0.131 0.458 30 S N 5.644 121.357 115.700 0.021 0.000 2.434 30 S HA -0.466 4.018 4.470 0.024 0.000 0.243 30 S C 0.767 175.378 174.600 0.019 0.000 1.045 30 S CA 2.980 61.192 58.200 0.021 0.000 1.019 30 S CB 0.029 63.239 63.200 0.016 0.000 0.811 30 S HN 0.555 8.877 8.310 0.019 0.000 0.485 31 E N -0.591 119.619 120.200 0.016 0.000 2.396 31 E HA -0.233 4.124 4.350 0.012 0.000 0.200 31 E C 0.522 177.131 176.600 0.015 0.000 1.023 31 E CA 0.508 56.916 56.400 0.014 0.000 0.857 31 E CB -0.185 29.521 29.700 0.011 0.000 0.775 31 E HN -0.186 8.139 8.360 0.015 0.045 0.525 32 G N -2.028 106.784 108.800 0.020 0.000 2.154 32 G HA2 -0.347 3.630 3.960 0.029 0.000 0.186 32 G HA3 -0.347 3.624 3.960 0.018 0.000 0.186 32 G C -1.228 173.684 174.900 0.020 0.000 1.000 32 G CA -0.355 44.758 45.100 0.022 0.000 0.664 32 G HN 0.462 8.565 8.290 0.022 0.200 0.513 33 R N 1.033 121.545 120.500 0.019 0.000 2.207 33 R HA 0.326 4.673 4.340 0.011 0.000 0.334 33 R C -1.461 174.852 176.300 0.023 0.000 1.013 33 R CA -2.031 54.079 56.100 0.016 0.000 0.858 33 R CB 0.190 30.497 30.300 0.012 0.000 1.094 33 R HN -0.481 7.801 8.270 0.020 0.000 0.457 34 L N 6.362 127.598 121.223 0.021 0.000 2.326 34 L HA 0.168 4.626 4.340 0.049 -0.088 0.278 34 L C -2.078 174.807 176.870 0.025 0.000 1.092 34 L CA -0.544 54.316 54.840 0.033 0.000 0.810 34 L CB 1.501 43.574 42.059 0.023 0.000 1.153 34 L HN 0.350 8.587 8.230 0.012 0.000 0.439 35 L N 1.027 122.269 121.223 0.031 0.000 2.194 35 L HA 0.567 4.911 4.340 0.008 0.000 0.248 35 L C -2.075 174.804 176.870 0.014 0.000 1.071 35 L CA -1.410 53.440 54.840 0.016 0.000 0.901 35 L CB 2.887 44.955 42.059 0.015 0.000 1.497 35 L HN 0.900 9.037 8.230 0.045 0.120 0.442 36 Q N -2.204 117.594 119.800 -0.003 0.000 2.274 36 Q HA 0.263 4.679 4.340 -0.008 -0.081 0.268 36 Q C -0.924 175.068 176.000 -0.014 0.000 1.015 36 Q CA -1.839 53.954 55.803 -0.017 0.000 0.775 36 Q CB 2.333 31.043 28.738 -0.047 0.000 1.256 36 Q HN -0.162 8.105 8.270 -0.005 0.000 0.442 37 D N 2.822 123.218 120.400 -0.008 0.000 2.191 37 D HA -0.377 4.262 4.640 -0.002 0.000 0.195 37 D C -0.860 175.432 176.300 -0.013 0.000 1.003 37 D CA 2.669 56.665 54.000 -0.007 0.000 0.867 37 D CB 0.360 41.157 40.800 -0.004 0.000 0.926 37 D HN 0.513 8.941 8.370 -0.003 -0.060 0.450 38 D N -3.401 116.985 120.400 -0.023 0.000 2.437 38 D HA 0.059 4.687 4.640 -0.019 0.000 0.259 38 D C -1.755 174.528 176.300 -0.028 0.000 1.118 38 D CA -1.618 52.367 54.000 -0.025 0.000 1.017 38 D CB 1.810 42.591 40.800 -0.033 0.000 1.120 38 D HN -0.459 7.874 8.370 -0.029 0.019 0.541 39 D N -2.940 117.445 120.400 -0.025 0.000 2.340 39 D HA 0.139 4.764 4.640 -0.026 0.000 0.240 39 D C -0.190 176.093 176.300 -0.027 0.000 1.001 39 D CA -1.116 52.869 54.000 -0.024 0.000 0.888 39 D CB 2.232 43.022 40.800 -0.017 0.000 1.310 39 D HN 0.031 8.387 8.370 -0.023 0.000 0.474 40 G N -0.670 108.113 108.800 -0.028 0.000 2.723 40 G HA2 0.263 4.207 3.960 -0.026 0.000 0.295 40 G HA3 0.263 4.202 3.960 -0.035 0.000 0.295 40 G C -0.691 174.196 174.900 -0.021 0.000 1.464 40 G CA -0.021 45.063 45.100 -0.028 0.000 1.012 40 G HN -0.036 8.238 8.290 -0.027 0.000 0.522 41 E N 1.975 122.164 120.200 -0.018 0.000 2.496 41 E HA 0.113 4.455 4.350 -0.013 0.000 0.202 41 E C -0.206 176.387 176.600 -0.013 0.000 1.021 41 E CA -0.426 55.966 56.400 -0.014 0.000 1.015 41 E CB 0.165 29.858 29.700 -0.011 0.000 1.102 41 E HN 0.299 8.649 8.360 -0.018 0.000 0.452 42 G N -0.844 107.948 108.800 -0.015 0.000 2.552 42 G HA2 0.150 4.104 3.960 -0.010 0.000 0.324 42 G HA3 0.150 4.102 3.960 -0.013 0.000 0.324 42 G C -0.765 174.128 174.900 -0.012 0.000 1.217 42 G CA -0.525 44.568 45.100 -0.012 0.000 0.989 42 G HN -0.629 7.569 8.290 -0.018 0.081 0.490 43 R N -1.469 119.026 120.500 -0.009 0.000 2.335 43 R HA 0.013 4.349 4.340 -0.007 0.000 0.223 43 R C -0.267 176.029 176.300 -0.006 0.000 0.940 43 R CA -0.036 56.059 56.100 -0.007 0.000 1.086 43 R CB 0.022 30.320 30.300 -0.005 0.000 1.073 43 R HN 0.121 8.387 8.270 -0.008 0.000 0.504 44 G N -1.665 107.130 108.800 -0.010 0.000 1.824 44 G HA2 0.001 3.956 3.960 -0.009 0.000 0.294 44 G HA3 0.001 3.958 3.960 -0.004 0.000 0.294 44 G C -1.679 173.212 174.900 -0.015 0.000 1.796 44 G CA 0.127 45.221 45.100 -0.009 0.000 0.919 44 G HN -0.428 7.756 8.290 -0.012 0.098 0.595 45 G N 0.604 109.389 108.800 -0.026 0.000 2.731 45 G HA2 0.220 4.164 3.960 -0.027 0.000 0.309 45 G HA3 0.220 4.159 3.960 -0.034 0.000 0.309 45 G C -0.949 173.915 174.900 -0.060 0.000 1.273 45 G CA 0.434 45.513 45.100 -0.035 0.000 0.798 45 G HN -0.445 7.827 8.290 -0.030 0.000 0.509 46 T N 2.396 116.908 114.554 -0.071 0.000 2.867 46 T HA -0.182 4.098 4.350 -0.116 0.000 0.290 46 T C 0.389 174.982 174.700 -0.177 0.000 1.025 46 T CA 0.981 63.012 62.100 -0.115 0.000 1.146 46 T CB 0.270 69.081 68.868 -0.095 0.000 1.024 46 T HN 0.166 8.373 8.240 -0.055 0.000 0.519 47 G N 4.656 113.269 108.800 -0.312 0.000 2.459 47 G HA2 -0.186 3.327 3.960 -0.744 0.000 0.685 47 G HA3 -0.186 3.598 3.960 -0.293 0.000 0.685 47 G C -1.887 172.747 174.900 -0.443 0.000 1.303 47 G CA -0.679 44.134 45.100 -0.477 0.000 0.907 47 G HN -0.244 7.849 8.290 -0.328 0.000 0.632 48 F N -0.280 119.644 119.950 -0.044 0.000 2.384 48 F HA 0.135 4.637 4.527 -0.041 0.000 0.338 48 F C 0.570 176.334 175.800 -0.060 0.000 1.103 48 F CA -0.902 57.062 58.000 -0.061 0.000 1.157 48 F CB 0.697 39.626 39.000 -0.118 0.000 1.167 48 F HN -0.038 7.942 8.300 -0.533 0.000 0.529 49 D N 2.634 123.119 120.400 0.142 0.000 2.002 49 D HA -0.115 4.546 4.640 0.036 0.000 0.260 49 D C 0.666 176.990 176.300 0.039 0.000 1.159 49 D CA 0.308 54.344 54.000 0.059 0.000 0.961 49 D CB 1.171 41.998 40.800 0.045 0.000 1.222 49 D HN 0.102 8.576 8.370 0.174 0.000 0.500 50 A N -2.499 120.330 122.820 0.014 0.000 2.640 50 A HA 0.113 4.430 4.320 -0.006 0.000 0.282 50 A C -0.277 177.297 177.584 -0.017 0.000 1.357 50 A CA 0.991 53.026 52.037 -0.003 0.000 0.946 50 A CB -0.597 18.401 19.000 -0.004 0.000 1.065 50 A HN 0.126 8.284 8.150 0.013 0.000 0.541 51 E N -2.767 117.420 120.200 -0.021 0.000 2.389 51 E HA -0.044 4.408 4.350 -0.032 -0.121 0.199 51 E C -0.235 176.314 176.600 -0.085 0.000 0.978 51 E CA 0.661 57.036 56.400 -0.040 0.000 0.912 51 E CB 0.095 29.778 29.700 -0.029 0.000 0.907 51 E HN 0.236 8.501 8.360 -0.005 0.093 0.494 52 L N -1.668 119.478 121.223 -0.129 0.000 2.349 52 L HA 0.037 4.238 4.340 -0.232 0.000 0.200 52 L C 1.310 178.047 176.870 -0.221 0.000 1.064 52 L CA 1.249 55.935 54.840 -0.256 0.000 0.821 52 L CB 0.675 42.445 42.059 -0.482 0.000 1.027 52 L HN -0.662 7.515 8.230 -0.088 0.000 0.476 53 R N -0.344 120.065 120.500 -0.151 0.000 2.094 53 R HA -0.449 3.814 4.340 -0.128 0.000 0.239 53 R C 1.476 177.734 176.300 -0.070 0.000 1.137 53 R CA 3.995 60.034 56.100 -0.102 0.000 0.943 53 R CB -0.335 29.935 30.300 -0.050 0.000 0.850 53 R HN 0.168 8.372 8.270 -0.111 0.000 0.433 54 E N -5.090 115.078 120.200 -0.053 0.000 2.338 54 E HA -0.263 4.072 4.350 -0.025 0.000 0.197 54 E C 1.388 177.967 176.600 -0.034 0.000 1.007 54 E CA 2.643 59.023 56.400 -0.034 0.000 0.849 54 E CB -1.154 28.531 29.700 -0.026 0.000 0.774 54 E HN 0.474 8.802 8.360 -0.052 0.000 0.506 55 N N -0.837 117.831 118.700 -0.053 0.000 2.336 55 N HA -0.079 4.647 4.740 -0.022 0.000 0.177 55 N C 2.387 177.885 175.510 -0.021 0.000 1.018 55 N CA 1.859 54.886 53.050 -0.038 0.000 0.878 55 N CB -0.063 38.391 38.487 -0.055 0.000 0.997 55 N HN -0.819 7.338 8.380 -0.078 0.176 0.433 56 I N 1.557 122.099 120.570 -0.047 0.000 2.151 56 I HA -0.509 3.713 4.170 0.087 0.000 0.243 56 I C 2.002 178.138 176.117 0.031 0.000 1.080 56 I CA 4.570 65.879 61.300 0.016 0.000 1.339 56 I CB -0.307 37.672 38.000 -0.035 0.000 1.039 56 I HN 0.929 8.955 8.210 -0.103 0.122 0.409 57 G N -2.235 106.570 108.800 0.009 0.000 2.499 57 G HA2 -0.301 3.672 3.960 0.021 0.000 0.221 57 G HA3 -0.301 3.663 3.960 0.006 0.000 0.221 57 G C 0.301 175.211 174.900 0.016 0.000 1.109 57 G CA 1.905 47.013 45.100 0.013 0.000 0.749 57 G HN -0.229 8.055 8.290 -0.010 0.000 0.568 58 S N -1.882 113.827 115.700 0.015 0.000 2.701 58 S HA 0.123 4.602 4.470 0.014 0.000 0.242 58 S C -0.252 174.362 174.600 0.022 0.000 1.025 58 S CA -0.216 57.993 58.200 0.014 0.000 1.016 58 S CB 1.240 64.444 63.200 0.006 0.000 0.977 58 S HN -0.252 7.866 8.310 0.011 0.198 0.546 59 L N 0.700 121.945 121.223 0.038 0.000 2.610 59 L HA -0.110 4.254 4.340 0.040 0.000 0.232 59 L C 0.259 177.153 176.870 0.041 0.000 1.149 59 L CA 1.339 56.211 54.840 0.052 0.000 0.872 59 L CB -0.077 42.046 42.059 0.108 0.000 0.992 59 L HN -0.297 7.794 8.230 0.042 0.164 0.447 60 S N -2.322 113.398 115.700 0.033 0.000 2.815 60 S HA 0.012 4.494 4.470 0.020 0.000 0.254 60 S C -0.786 173.822 174.600 0.013 0.000 1.197 60 S CA 0.384 58.597 58.200 0.022 0.000 1.216 60 S CB -1.481 61.733 63.200 0.022 0.000 0.871 60 S HN 0.035 8.281 8.310 0.032 0.083 0.473 61 K N -1.388 119.019 120.400 0.012 0.000 2.586 61 K HA 0.136 4.459 4.320 0.005 0.000 0.198 61 K C -0.459 176.143 176.600 0.004 0.000 1.170 61 K CA 0.166 56.457 56.287 0.007 0.000 1.069 61 K CB 0.646 33.151 32.500 0.007 0.000 0.944 61 K HN -0.217 7.934 8.250 0.015 0.109 0.572 62 L N -5.287 115.938 121.223 0.004 0.000 2.885 62 L HA 0.416 4.755 4.340 -0.001 0.000 0.251 62 L C 0.445 177.312 176.870 -0.005 0.000 1.071 62 L CA -0.143 54.698 54.840 0.000 0.000 0.956 62 L CB 1.214 43.275 42.059 0.003 0.000 1.483 62 L HN -0.573 7.661 8.230 0.007 0.000 0.525 63 G N -1.669 107.126 108.800 -0.007 0.000 4.178 63 G HA2 0.057 4.008 3.960 -0.015 0.000 0.188 63 G HA3 0.057 4.004 3.960 -0.022 0.000 0.188 63 G C 0.254 175.141 174.900 -0.022 0.000 0.968 63 G CA 0.548 45.638 45.100 -0.017 0.000 0.965 63 G HN -0.853 7.436 8.290 -0.002 0.000 0.396 64 L N 2.298 123.508 121.223 -0.021 0.000 2.270 64 L HA -0.389 3.919 4.340 -0.055 0.000 0.217 64 L C 0.347 177.209 176.870 -0.013 0.000 1.107 64 L CA 2.208 57.032 54.840 -0.026 0.000 0.772 64 L CB -0.977 41.083 42.059 0.002 0.000 0.902 64 L HN -0.018 8.205 8.230 -0.012 0.000 0.439 65 D N -1.564 118.832 120.400 -0.006 0.000 2.172 65 D HA -0.376 4.265 4.640 0.002 0.000 0.196 65 D C 2.231 178.526 176.300 -0.008 0.000 0.999 65 D CA 3.038 57.037 54.000 -0.003 0.000 0.856 65 D CB -0.416 40.382 40.800 -0.002 0.000 0.934 65 D HN 0.239 8.549 8.370 -0.005 0.057 0.453 66 S N -1.052 114.639 115.700 -0.014 0.000 2.345 66 S HA -0.310 4.153 4.470 -0.012 0.000 0.220 66 S C 1.687 176.275 174.600 -0.019 0.000 1.031 66 S CA 3.163 61.353 58.200 -0.016 0.000 0.996 66 S CB -0.066 63.121 63.200 -0.021 0.000 0.882 66 S HN -0.180 8.110 8.310 -0.017 0.010 0.445 67 M N 1.373 120.956 119.600 -0.029 0.000 2.686 67 M HA -0.182 4.280 4.480 -0.030 0.000 0.246 67 M C 0.616 176.906 176.300 -0.018 0.000 1.096 67 M CA 1.818 57.098 55.300 -0.033 0.000 1.076 67 M CB -0.245 32.317 32.600 -0.063 0.000 1.504 67 M HN -0.527 7.742 8.290 -0.035 0.000 0.524 68 L N -1.825 119.393 121.223 -0.009 0.000 2.022 68 L HA -0.062 4.285 4.340 0.011 0.000 0.204 68 L C 1.763 178.636 176.870 0.004 0.000 1.076 68 L CA 2.912 57.755 54.840 0.004 0.000 0.749 68 L CB 0.325 42.388 42.059 0.007 0.000 0.903 68 L HN -0.139 7.936 8.230 -0.011 0.147 0.439 69 L N -8.611 112.612 121.223 0.001 0.000 2.610 69 L HA -0.033 4.309 4.340 0.004 0.000 0.232 69 L C 0.782 177.651 176.870 -0.001 0.000 1.149 69 L CA 1.288 56.129 54.840 0.001 0.000 0.872 69 L CB -0.797 41.262 42.059 0.000 0.000 0.992 69 L HN -0.797 7.432 8.230 -0.001 0.000 0.447 70 E N -1.330 118.868 120.200 -0.004 0.000 2.476 70 E HA -0.094 4.253 4.350 -0.005 0.000 0.191 70 E C -0.120 176.478 176.600 -0.004 0.000 1.064 70 E CA 1.168 57.565 56.400 -0.006 0.000 0.866 70 E CB 0.142 29.834 29.700 -0.013 0.000 0.952 70 E HN -0.349 7.892 8.360 -0.005 0.117 0.492 71 V N -2.310 117.605 119.914 0.001 0.000 3.392 71 V HA 0.078 4.200 4.120 0.003 0.000 0.294 71 V C -0.745 175.353 176.094 0.007 0.000 1.561 71 V CA 0.192 62.494 62.300 0.005 0.000 1.056 71 V CB 1.983 33.811 31.823 0.008 0.000 0.882 71 V HN -0.520 7.588 8.190 0.002 0.083 0.440 72 I N 0.850 121.424 120.570 0.007 0.000 2.854 72 I HA 0.238 4.412 4.170 0.008 0.000 0.280 72 I C -0.802 175.318 176.117 0.005 0.000 1.482 72 I CA -1.317 59.988 61.300 0.007 0.000 0.884 72 I CB 1.442 39.448 38.000 0.010 0.000 1.600 72 I HN -0.811 7.402 8.210 0.005 0.000 0.585 73 D N 6.653 127.056 120.400 0.004 0.000 2.885 73 D HA -0.085 4.557 4.640 0.002 0.000 0.234 73 D C -0.667 175.635 176.300 0.003 0.000 1.129 73 D CA -0.804 53.198 54.000 0.003 0.000 0.991 73 D CB -2.287 38.514 40.800 0.002 0.000 1.137 73 D HN 0.428 8.801 8.370 0.004 0.000 0.459 74 L N 0.882 122.107 121.223 0.004 0.000 2.727 74 L HA 0.007 4.349 4.340 0.004 0.000 0.237 74 L C -1.158 175.714 176.870 0.004 0.000 1.370 74 L CA -0.062 54.781 54.840 0.004 0.000 1.248 74 L CB -1.363 40.699 42.059 0.005 0.000 1.556 74 L HN 0.061 8.200 8.230 0.005 0.094 0.420 75 K N -0.470 119.932 120.400 0.003 0.000 3.012 75 K HA 0.175 4.497 4.320 0.003 0.000 0.207 75 K C -0.515 176.086 176.600 0.002 0.000 1.130 75 K CA 0.353 56.641 56.287 0.002 0.000 1.021 75 K CB 0.499 33.000 32.500 0.002 0.000 0.736 75 K HN -0.362 7.814 8.250 0.003 0.076 0.448 76 E N -0.944 119.257 120.200 0.002 0.000 2.945 76 E HA 0.180 4.531 4.350 0.001 0.000 0.196 76 E C -1.177 175.424 176.600 0.002 0.000 0.965 76 E CA 0.294 56.695 56.400 0.002 0.000 1.270 76 E CB 0.873 30.574 29.700 0.001 0.000 1.045 76 E HN 0.287 8.648 8.360 0.002 0.000 0.474 77 A N 0.000 122.821 122.820 0.002 0.000 2.254 77 A HA 0.000 4.321 4.320 0.002 0.000 0.244 77 A CA 0.000 52.038 52.037 0.002 0.000 0.836 77 A CB 0.000 19.001 19.000 0.002 0.000 0.831 77 A HN 0.000 8.151 8.150 0.002 0.000 0.486