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 3m8a_1_J DATA FIRST_RESID 0 DATA SEQUENCE AMDSNTMSSF QVDCFLWHIR KRFADNGLGD APFLDRLRRD QKSLKGRGNT DATA SEQUENCE LGLDIETATL VGKQIVEWIL KEE 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 0 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 0 A C 0.000 177.567 177.584 -0.028 0.000 0.000 0 A CA 0.000 52.023 52.037 -0.024 0.000 0.000 0 A CB 0.000 18.986 19.000 -0.024 0.000 0.000 1 M N 2.313 121.899 119.600 -0.024 0.000 2.267 1 M HA 0.566 5.048 4.480 0.003 0.000 0.289 1 M C -1.893 174.397 176.300 -0.017 0.000 1.043 1 M CA -0.220 55.065 55.300 -0.025 0.000 0.928 1 M CB 1.956 34.541 32.600 -0.025 0.000 1.613 1 M HN 0.811 9.101 8.290 -0.000 0.000 0.450 2 D N 1.277 121.668 120.400 -0.015 0.000 2.787 2 D HA 0.409 5.051 4.640 0.003 0.000 0.246 2 D C 0.040 176.340 176.300 0.001 0.000 1.150 2 D CA -0.350 53.646 54.000 -0.006 0.000 0.864 2 D CB 2.030 42.827 40.800 -0.004 0.000 1.481 2 D HN 0.517 8.887 8.370 -0.000 0.000 0.509 3 S N 2.118 117.820 115.700 0.003 0.000 2.368 3 S HA -0.138 4.334 4.470 0.003 0.000 0.225 3 S C 1.491 176.103 174.600 0.020 0.000 1.030 3 S CA 0.858 59.063 58.200 0.008 0.000 0.999 3 S CB -0.240 62.960 63.200 0.001 0.000 0.844 3 S HN 0.548 8.858 8.310 -0.000 0.000 0.459 4 N N 1.055 119.768 118.700 0.020 0.000 2.244 4 N HA -0.032 4.709 4.740 0.003 0.000 0.183 4 N C 1.736 177.272 175.510 0.044 0.000 1.016 4 N CA 1.288 54.356 53.050 0.030 0.000 0.866 4 N CB -0.750 37.752 38.487 0.025 0.000 0.980 4 N HN 0.305 8.685 8.380 -0.000 0.000 0.430 5 T N 0.855 115.431 114.554 0.036 0.000 2.777 5 T HA -0.027 4.325 4.350 0.003 0.000 0.266 5 T C 1.950 176.698 174.700 0.079 0.000 1.040 5 T CA 0.983 63.109 62.100 0.044 0.000 1.141 5 T CB -0.098 68.777 68.868 0.012 0.000 0.868 5 T HN 0.210 8.450 8.240 -0.000 0.000 0.444 6 M N 0.825 120.464 119.600 0.066 0.000 2.099 6 M HA -0.059 4.423 4.480 0.003 0.000 0.262 6 M C 2.727 179.116 176.300 0.149 0.000 1.067 6 M CA 1.183 56.547 55.300 0.106 0.000 1.124 6 M CB -0.471 32.164 32.600 0.058 0.000 1.353 6 M HN 0.136 8.426 8.290 -0.000 0.000 0.410 7 S N 0.355 116.110 115.700 0.092 0.000 2.356 7 S HA -0.115 4.356 4.470 0.003 0.000 0.223 7 S C 2.072 176.728 174.600 0.093 0.000 1.032 7 S CA 1.634 59.880 58.200 0.076 0.000 1.005 7 S CB -0.218 63.011 63.200 0.048 0.000 0.867 7 S HN 0.405 8.715 8.310 -0.000 0.000 0.449 8 S N 0.904 116.667 115.700 0.105 0.000 2.382 8 S HA -0.047 4.424 4.470 0.003 0.000 0.228 8 S C 1.510 176.196 174.600 0.145 0.000 1.027 8 S CA 0.981 59.245 58.200 0.108 0.000 0.991 8 S CB -0.389 62.869 63.200 0.097 0.000 0.823 8 S HN 0.566 8.876 8.310 -0.000 0.000 0.469 9 F N 2.413 122.381 119.950 0.030 0.000 2.113 9 F HA -0.138 4.390 4.527 0.002 0.000 0.297 9 F C 2.305 178.135 175.800 0.051 0.000 1.103 9 F CA 1.524 59.542 58.000 0.030 0.000 1.248 9 F CB -0.688 38.319 39.000 0.012 0.000 0.999 9 F HN 0.147 8.447 8.300 -0.000 0.000 0.475 10 Q N -0.268 119.528 119.800 -0.006 0.000 2.061 10 Q HA -0.184 4.157 4.340 0.003 0.000 0.204 10 Q C 2.323 178.307 176.000 -0.027 0.000 0.984 10 Q CA 2.176 57.935 55.803 -0.074 0.000 0.846 10 Q CB -0.598 28.158 28.738 0.030 0.000 0.902 10 Q HN 0.352 8.622 8.270 -0.000 0.000 0.421 11 V N 1.320 121.257 119.914 0.039 0.000 2.295 11 V HA -0.259 3.863 4.120 0.003 0.000 0.246 11 V C 1.579 177.730 176.094 0.095 0.000 1.049 11 V CA 1.960 64.322 62.300 0.103 0.000 1.024 11 V CB -0.486 31.398 31.823 0.101 0.000 0.648 11 V HN 0.362 8.552 8.190 -0.000 0.000 0.447 12 D N -0.604 119.812 120.400 0.027 0.000 2.123 12 D HA -0.173 4.469 4.640 0.003 0.000 0.196 12 D C 2.186 178.491 176.300 0.009 0.000 0.992 12 D CA 1.690 55.702 54.000 0.020 0.000 0.833 12 D CB -0.422 40.386 40.800 0.013 0.000 0.954 12 D HN 0.458 8.828 8.370 -0.000 0.000 0.455 13 C N 0.296 119.513 119.300 -0.139 0.000 2.436 13 C HA -0.157 4.304 4.460 0.003 0.000 0.277 13 C C 2.512 177.598 174.990 0.160 0.000 1.241 13 C CA 0.121 59.077 59.018 -0.104 0.000 1.721 13 C CB -1.218 26.315 27.740 -0.346 0.000 2.043 13 C HN 0.286 8.516 8.230 -0.000 0.000 0.472 14 F N 1.478 121.439 119.950 0.019 0.000 2.171 14 F HA -0.066 4.463 4.527 0.004 0.000 0.300 14 F C 2.016 177.906 175.800 0.150 0.000 1.090 14 F CA 1.487 59.540 58.000 0.089 0.000 1.293 14 F CB -0.523 38.501 39.000 0.039 0.000 1.013 14 F HN 0.137 8.437 8.300 -0.000 0.000 0.486 15 L N -1.746 119.462 121.223 -0.024 0.000 2.156 15 L HA -0.172 4.170 4.340 0.003 0.000 0.208 15 L C 2.235 179.054 176.870 -0.084 0.000 1.095 15 L CA 1.162 55.920 54.840 -0.135 0.000 0.770 15 L CB -0.977 41.067 42.059 -0.025 0.000 0.914 15 L HN 0.355 8.585 8.230 -0.000 0.000 0.439 16 W N 0.719 121.958 121.300 -0.101 0.000 2.388 16 W HA -0.228 4.433 4.660 0.002 0.000 0.294 16 W C 2.770 179.255 176.519 -0.056 0.000 1.212 16 W CA 1.884 59.183 57.345 -0.076 0.000 1.271 16 W CB -0.162 29.265 29.460 -0.055 0.000 1.126 16 W HN 0.220 8.400 8.180 -0.000 0.000 0.535 17 H N -0.009 119.098 119.070 0.061 0.000 2.319 17 H HA -0.224 4.334 4.556 0.003 0.000 0.299 17 H C 2.033 177.199 175.328 -0.269 0.000 1.092 17 H CA 3.193 59.208 56.048 -0.055 0.000 1.302 17 H CB -0.549 29.251 29.762 0.063 0.000 1.373 17 H HN 0.216 8.496 8.280 -0.000 0.000 0.497 18 I N 0.098 120.410 120.570 -0.429 0.000 2.179 18 I HA -0.273 3.898 4.170 0.003 0.000 0.242 18 I C 2.663 178.606 176.117 -0.291 0.000 1.088 18 I CA 1.433 62.490 61.300 -0.405 0.000 1.357 18 I CB -0.322 37.444 38.000 -0.391 0.000 1.051 18 I HN 0.283 8.493 8.210 -0.000 0.000 0.409 19 R N 0.594 120.918 120.500 -0.293 0.000 2.081 19 R HA -0.208 4.134 4.340 0.003 0.000 0.235 19 R C 2.319 178.519 176.300 -0.167 0.000 1.131 19 R CA 1.302 57.332 56.100 -0.117 0.000 0.960 19 R CB -0.324 29.793 30.300 -0.306 0.000 0.856 19 R HN 0.144 8.414 8.270 -0.000 0.000 0.436 20 K N 0.986 121.011 120.400 -0.625 0.000 2.026 20 K HA -0.113 4.209 4.320 0.003 0.000 0.208 20 K C 2.009 178.425 176.600 -0.305 0.000 1.048 20 K CA 1.442 57.364 56.287 -0.608 0.000 0.929 20 K CB -0.046 31.861 32.500 -0.987 0.000 0.713 20 K HN -0.079 8.171 8.250 -0.000 0.000 0.439 21 R N -0.324 119.972 120.500 -0.339 0.000 2.096 21 R HA -0.110 4.231 4.340 0.003 0.000 0.235 21 R C 2.326 178.568 176.300 -0.098 0.000 1.127 21 R CA 1.364 57.328 56.100 -0.226 0.000 0.968 21 R CB -0.933 29.191 30.300 -0.294 0.000 0.861 21 R HN 0.369 8.639 8.270 -0.000 0.000 0.440 22 F N 1.326 121.154 119.950 -0.204 0.000 2.113 22 F HA -0.094 4.435 4.527 0.003 0.000 0.297 22 F C 2.210 177.907 175.800 -0.172 0.000 1.103 22 F CA 1.347 59.234 58.000 -0.187 0.000 1.248 22 F CB -0.355 38.518 39.000 -0.211 0.000 0.999 22 F HN 0.019 8.319 8.300 -0.000 0.000 0.475 23 A N 0.030 122.815 122.820 -0.058 0.000 1.933 23 A HA -0.189 4.133 4.320 0.003 0.000 0.218 23 A C 1.933 179.420 177.584 -0.160 0.000 1.175 23 A CA 1.904 53.877 52.037 -0.107 0.000 0.628 23 A CB -1.039 18.008 19.000 0.078 0.000 0.814 23 A HN 0.446 8.596 8.150 -0.000 0.000 0.444 24 D N 0.301 120.621 120.400 -0.133 0.000 2.182 24 D HA -0.113 4.528 4.640 0.003 0.000 0.201 24 D C 1.206 177.426 176.300 -0.134 0.000 0.986 24 D CA 0.874 54.808 54.000 -0.110 0.000 0.847 24 D CB -0.374 40.372 40.800 -0.091 0.000 0.942 24 D HN 0.459 8.829 8.370 -0.000 0.000 0.467 25 N N 0.012 118.593 118.700 -0.197 0.000 2.461 25 N HA 0.026 4.767 4.740 0.003 0.000 0.188 25 N C 0.897 176.254 175.510 -0.255 0.000 1.134 25 N CA 0.621 53.543 53.050 -0.213 0.000 0.878 25 N CB 0.755 39.106 38.487 -0.228 0.000 0.972 25 N HN 0.145 8.525 8.380 -0.000 0.000 0.456 26 G N 1.252 109.893 108.800 -0.264 0.000 2.246 26 G HA2 -0.241 3.720 3.960 0.003 0.000 0.273 26 G HA3 -0.241 3.720 3.960 0.003 0.000 0.273 26 G C 0.580 175.277 174.900 -0.337 0.000 1.055 26 G CA 0.065 45.021 45.100 -0.239 0.000 0.851 26 G HN 0.365 8.655 8.290 -0.000 0.000 0.500 27 L N -0.400 120.460 121.223 -0.606 0.000 2.664 27 L HA 0.374 4.716 4.340 0.003 0.000 0.233 27 L C 1.811 178.221 176.870 -0.766 0.000 1.113 27 L CA 0.275 54.628 54.840 -0.812 0.000 0.896 27 L CB 0.363 41.626 42.059 -1.327 0.000 1.163 27 L HN 0.350 8.580 8.230 -0.000 0.000 0.497 28 G N 0.354 108.802 108.800 -0.586 0.000 2.476 28 G HA2 0.339 4.300 3.960 0.003 0.000 0.269 28 G HA3 0.339 4.300 3.960 0.003 0.000 0.269 28 G C -0.776 174.096 174.900 -0.048 0.000 1.195 28 G CA -0.328 44.629 45.100 -0.238 0.000 0.843 28 G HN 0.160 8.450 8.290 -0.000 0.000 0.545 29 D N 0.075 120.512 120.400 0.063 0.000 2.466 29 D HA 0.449 5.090 4.640 0.003 0.000 0.262 29 D C 1.442 177.813 176.300 0.119 0.000 1.177 29 D CA -0.027 54.015 54.000 0.070 0.000 1.035 29 D CB 0.890 41.731 40.800 0.067 0.000 1.105 29 D HN 0.373 8.743 8.370 -0.000 0.000 0.551 30 A N -0.186 122.683 122.820 0.080 0.000 1.883 30 A HA -0.064 4.257 4.320 0.003 0.000 0.217 30 A C -0.424 177.217 177.584 0.095 0.000 1.186 30 A CA 1.647 53.730 52.037 0.076 0.000 0.624 30 A CB -1.835 17.194 19.000 0.048 0.000 0.822 30 A HN 0.588 8.738 8.150 -0.000 0.000 0.444 31 P HA -0.110 4.310 4.420 -0.000 0.000 0.218 31 P C 1.397 178.759 177.300 0.104 0.000 1.149 31 P CA 0.785 63.936 63.100 0.085 0.000 0.817 31 P CB -0.142 31.604 31.700 0.076 0.000 0.785 32 F N 0.057 120.028 119.950 0.035 0.000 2.102 32 F HA -0.184 4.345 4.527 0.002 0.000 0.298 32 F C 1.830 177.652 175.800 0.038 0.000 1.105 32 F CA 1.391 59.416 58.000 0.042 0.000 1.239 32 F CB -0.715 38.337 39.000 0.087 0.000 0.991 32 F HN -0.251 8.049 8.300 -0.000 0.000 0.474 33 L N 0.331 121.681 121.223 0.212 0.000 2.141 33 L HA -0.177 4.164 4.340 0.003 0.000 0.209 33 L C 1.963 178.856 176.870 0.039 0.000 1.094 33 L CA 1.910 56.821 54.840 0.117 0.000 0.763 33 L CB -1.055 41.080 42.059 0.127 0.000 0.908 33 L HN 0.164 8.394 8.230 -0.000 0.000 0.437 34 D N -0.659 119.761 120.400 0.034 0.000 2.117 34 D HA -0.166 4.475 4.640 0.003 0.000 0.198 34 D C 2.336 178.635 176.300 -0.002 0.000 0.982 34 D CA 1.164 55.177 54.000 0.022 0.000 0.828 34 D CB 0.157 40.972 40.800 0.025 0.000 0.967 34 D HN 0.134 8.504 8.370 -0.000 0.000 0.464 35 R N -0.492 119.974 120.500 -0.057 0.000 2.092 35 R HA -0.065 4.276 4.340 0.003 0.000 0.231 35 R C 2.305 178.572 176.300 -0.056 0.000 1.119 35 R CA 0.739 56.790 56.100 -0.082 0.000 0.970 35 R CB -0.436 29.764 30.300 -0.166 0.000 0.864 35 R HN 0.240 8.510 8.270 -0.000 0.000 0.440 36 L N 1.364 122.516 121.223 -0.119 0.000 2.042 36 L HA -0.200 4.141 4.340 0.003 0.000 0.210 36 L C 2.535 179.578 176.870 0.288 0.000 1.076 36 L CA 1.744 56.598 54.840 0.023 0.000 0.749 36 L CB -0.364 41.623 42.059 -0.120 0.000 0.893 36 L HN 0.041 8.271 8.230 -0.000 0.000 0.432 37 R N -0.632 119.960 120.500 0.153 0.000 2.062 37 R HA -0.145 4.197 4.340 0.003 0.000 0.231 37 R C 2.440 178.799 176.300 0.098 0.000 1.136 37 R CA 1.599 57.785 56.100 0.142 0.000 0.948 37 R CB -0.211 30.141 30.300 0.086 0.000 0.845 37 R HN 0.345 8.615 8.270 -0.000 0.000 0.430 38 R N 0.230 120.770 120.500 0.066 0.000 2.081 38 R HA -0.109 4.233 4.340 0.003 0.000 0.235 38 R C 1.849 178.169 176.300 0.034 0.000 1.131 38 R CA 1.683 57.805 56.100 0.037 0.000 0.960 38 R CB -0.247 30.067 30.300 0.023 0.000 0.856 38 R HN 0.325 8.595 8.270 -0.000 0.000 0.436 39 D N 0.305 120.751 120.400 0.077 0.000 2.178 39 D HA -0.164 4.478 4.640 0.003 0.000 0.202 39 D C 1.826 178.060 176.300 -0.109 0.000 0.974 39 D CA 0.935 54.973 54.000 0.062 0.000 0.841 39 D CB -0.151 40.767 40.800 0.196 0.000 0.953 39 D HN 0.265 8.635 8.370 -0.000 0.000 0.478 40 Q N 0.558 120.268 119.800 -0.151 0.000 2.084 40 Q HA -0.173 4.169 4.340 0.003 0.000 0.202 40 Q C 2.058 177.900 176.000 -0.264 0.000 0.978 40 Q CA 1.255 56.757 55.803 -0.502 0.000 0.844 40 Q CB 0.125 28.656 28.738 -0.346 0.000 0.898 40 Q HN 0.120 8.390 8.270 -0.000 0.000 0.426 41 K N -0.171 120.163 120.400 -0.111 0.000 2.057 41 K HA -0.131 4.191 4.320 0.003 0.000 0.206 41 K C 2.191 178.758 176.600 -0.056 0.000 1.050 41 K CA 1.575 57.822 56.287 -0.067 0.000 0.935 41 K CB -0.075 32.409 32.500 -0.027 0.000 0.715 41 K HN 0.272 8.522 8.250 -0.000 0.000 0.439 42 S N 0.743 116.417 115.700 -0.043 0.000 2.387 42 S HA -0.100 4.372 4.470 0.003 0.000 0.226 42 S C 2.059 176.660 174.600 0.001 0.000 1.026 42 S CA 0.733 58.923 58.200 -0.016 0.000 0.972 42 S CB -0.509 62.693 63.200 0.002 0.000 0.814 42 S HN 0.270 8.580 8.310 -0.000 0.000 0.477 43 L N 1.057 122.258 121.223 -0.038 0.000 2.046 43 L HA -0.061 4.280 4.340 0.003 0.000 0.208 43 L C 2.844 179.770 176.870 0.095 0.000 1.077 43 L CA 1.416 56.282 54.840 0.043 0.000 0.747 43 L CB -0.428 41.540 42.059 -0.152 0.000 0.896 43 L HN 0.297 8.527 8.230 -0.000 0.000 0.432 44 K N -0.170 120.207 120.400 -0.037 0.000 2.032 44 K HA -0.149 4.173 4.320 0.003 0.000 0.209 44 K C 2.122 178.714 176.600 -0.013 0.000 1.048 44 K CA 1.429 57.700 56.287 -0.025 0.000 0.927 44 K CB -0.532 31.929 32.500 -0.065 0.000 0.712 44 K HN 0.410 8.660 8.250 -0.000 0.000 0.441 45 G N 1.141 109.928 108.800 -0.021 0.000 2.418 45 G HA2 -0.257 3.704 3.960 0.003 0.000 0.217 45 G HA3 -0.257 3.704 3.960 0.003 0.000 0.217 45 G C 1.459 176.324 174.900 -0.058 0.000 1.158 45 G CA 0.627 45.707 45.100 -0.033 0.000 0.771 45 G HN 0.224 8.514 8.290 -0.000 0.000 0.545 46 R N 0.048 120.525 120.500 -0.039 0.000 2.081 46 R HA -0.019 4.322 4.340 0.003 0.000 0.235 46 R C 2.917 178.974 176.300 -0.405 0.000 1.131 46 R CA 1.101 57.122 56.100 -0.133 0.000 0.960 46 R CB -0.626 29.685 30.300 0.017 0.000 0.856 46 R HN 0.354 8.624 8.270 -0.000 0.000 0.436 47 G N 1.008 109.589 108.800 -0.365 0.000 2.442 47 G HA2 -0.337 3.624 3.960 0.003 0.000 0.219 47 G HA3 -0.337 3.624 3.960 0.003 0.000 0.219 47 G C 1.192 175.937 174.900 -0.258 0.000 1.141 47 G CA 0.827 45.649 45.100 -0.464 0.000 0.763 47 G HN 0.392 8.682 8.290 -0.000 0.000 0.554 48 N N 0.133 118.746 118.700 -0.144 0.000 2.084 48 N HA -0.139 4.603 4.740 0.003 0.000 0.190 48 N C 2.108 177.547 175.510 -0.118 0.000 1.030 48 N CA 1.884 54.873 53.050 -0.100 0.000 0.849 48 N CB -0.313 38.135 38.487 -0.064 0.000 1.012 48 N HN 0.214 8.594 8.380 -0.000 0.000 0.423 49 T N 1.785 116.257 114.554 -0.137 0.000 2.720 49 T HA -0.057 4.295 4.350 0.003 0.000 0.268 49 T C 1.950 176.561 174.700 -0.148 0.000 1.037 49 T CA 1.020 63.045 62.100 -0.125 0.000 1.144 49 T CB -0.125 68.673 68.868 -0.117 0.000 0.864 49 T HN 0.221 8.461 8.240 -0.000 0.000 0.444 50 L N 0.070 121.155 121.223 -0.232 0.000 2.313 50 L HA 0.221 4.563 4.340 0.003 0.000 0.214 50 L C 1.942 178.712 176.870 -0.167 0.000 1.119 50 L CA 0.534 55.235 54.840 -0.231 0.000 0.809 50 L CB -0.536 41.291 42.059 -0.387 0.000 0.933 50 L HN 0.502 8.732 8.230 -0.000 0.000 0.449 51 G N 0.939 109.648 108.800 -0.152 0.000 2.160 51 G HA2 -0.262 3.700 3.960 0.003 0.000 0.244 51 G HA3 -0.262 3.700 3.960 0.003 0.000 0.244 51 G C -0.093 174.760 174.900 -0.078 0.000 1.022 51 G CA -0.134 44.910 45.100 -0.093 0.000 0.741 51 G HN 0.222 8.512 8.290 -0.000 0.000 0.508 52 L N 0.359 121.512 121.223 -0.116 0.000 2.341 52 L HA 0.489 4.831 4.340 0.003 0.000 0.278 52 L C 0.119 177.033 176.870 0.073 0.000 1.005 52 L CA -1.088 53.739 54.840 -0.021 0.000 0.818 52 L CB 1.764 43.821 42.059 -0.004 0.000 1.259 52 L HN 0.244 8.474 8.230 -0.000 0.000 0.418 53 D N 2.121 122.582 120.400 0.102 0.000 2.390 53 D HA 0.134 4.776 4.640 0.003 0.000 0.249 53 D C 1.056 177.462 176.300 0.177 0.000 1.144 53 D CA -0.034 54.030 54.000 0.108 0.000 0.880 53 D CB 1.046 41.882 40.800 0.061 0.000 1.182 53 D HN 0.409 8.779 8.370 -0.000 0.000 0.451 54 I N 2.624 123.290 120.570 0.160 0.000 2.226 54 I HA -0.237 3.935 4.170 0.003 0.000 0.245 54 I C 2.044 178.182 176.117 0.036 0.000 1.100 54 I CA 1.093 62.450 61.300 0.095 0.000 1.374 54 I CB -0.262 37.758 38.000 0.034 0.000 1.057 54 I HN 0.613 8.823 8.210 -0.000 0.000 0.413 55 E N 0.475 120.701 120.200 0.043 0.000 2.038 55 E HA -0.239 4.113 4.350 0.003 0.000 0.195 55 E C 2.199 178.811 176.600 0.020 0.000 1.000 55 E CA 2.268 58.686 56.400 0.030 0.000 0.803 55 E CB -0.284 29.434 29.700 0.030 0.000 0.750 55 E HN 0.621 8.980 8.360 -0.000 0.000 0.448 56 T N -0.118 114.455 114.554 0.032 0.000 2.777 56 T HA -0.065 4.287 4.350 0.003 0.000 0.266 56 T C 2.172 176.885 174.700 0.022 0.000 1.040 56 T CA 1.065 63.180 62.100 0.025 0.000 1.141 56 T CB -0.356 68.532 68.868 0.034 0.000 0.868 56 T HN 0.185 8.425 8.240 -0.000 0.000 0.444 57 A N 1.792 124.640 122.820 0.046 0.000 1.940 57 A HA -0.079 4.243 4.320 0.003 0.000 0.219 57 A C 2.609 180.167 177.584 -0.044 0.000 1.176 57 A CA 2.146 54.193 52.037 0.017 0.000 0.631 57 A CB -1.539 17.464 19.000 0.006 0.000 0.814 57 A HN 0.559 8.709 8.150 -0.000 0.000 0.446 58 T N 0.582 115.119 114.554 -0.029 0.000 2.708 58 T HA -0.104 4.248 4.350 0.003 0.000 0.266 58 T C 1.787 176.484 174.700 -0.005 0.000 1.037 58 T CA 1.578 63.698 62.100 0.032 0.000 1.146 58 T CB -0.406 68.487 68.868 0.043 0.000 0.865 58 T HN 0.396 8.636 8.240 -0.000 0.000 0.435 59 L N 0.698 121.893 121.223 -0.046 0.000 2.093 59 L HA -0.054 4.287 4.340 0.003 0.000 0.208 59 L C 2.645 179.442 176.870 -0.122 0.000 1.085 59 L CA 0.702 55.486 54.840 -0.093 0.000 0.755 59 L CB -0.699 41.325 42.059 -0.059 0.000 0.904 59 L HN 0.135 8.365 8.230 -0.000 0.000 0.435 60 V N 0.191 120.060 119.914 -0.075 0.000 2.358 60 V HA -0.163 3.959 4.120 0.003 0.000 0.246 60 V C 2.664 178.701 176.094 -0.095 0.000 1.047 60 V CA 1.928 64.188 62.300 -0.068 0.000 1.035 60 V CB -1.285 30.524 31.823 -0.024 0.000 0.658 60 V HN 0.546 8.736 8.190 -0.000 0.000 0.452 61 G N -0.303 108.450 108.800 -0.078 0.000 2.440 61 G HA2 -0.341 3.620 3.960 0.003 0.000 0.218 61 G HA3 -0.341 3.620 3.960 0.003 0.000 0.218 61 G C 1.639 176.361 174.900 -0.297 0.000 1.154 61 G CA 1.213 46.284 45.100 -0.049 0.000 0.767 61 G HN 0.492 8.782 8.290 -0.000 0.000 0.552 62 K N 0.068 120.024 120.400 -0.740 0.000 2.032 62 K HA -0.159 4.162 4.320 0.003 0.000 0.209 62 K C 2.651 178.922 176.600 -0.548 0.000 1.048 62 K CA 1.665 57.137 56.287 -1.358 0.000 0.927 62 K CB -0.188 31.679 32.500 -1.055 0.000 0.712 62 K HN 0.412 8.662 8.250 -0.000 0.000 0.441 63 Q N 0.197 119.826 119.800 -0.285 0.000 2.119 63 Q HA -0.117 4.224 4.340 0.003 0.000 0.201 63 Q C 2.167 178.154 176.000 -0.022 0.000 0.972 63 Q CA 1.567 57.302 55.803 -0.114 0.000 0.847 63 Q CB -0.070 28.619 28.738 -0.081 0.000 0.903 63 Q HN 0.369 8.639 8.270 -0.000 0.000 0.433 64 I N -0.190 120.359 120.570 -0.035 0.000 2.179 64 I HA -0.260 3.912 4.170 0.003 0.000 0.242 64 I C 2.181 178.359 176.117 0.102 0.000 1.088 64 I CA 0.858 62.186 61.300 0.047 0.000 1.357 64 I CB -0.295 37.722 38.000 0.028 0.000 1.051 64 I HN 0.027 8.237 8.210 -0.000 0.000 0.409 65 V N 0.711 120.653 119.914 0.047 0.000 2.332 65 V HA -0.293 3.829 4.120 0.003 0.000 0.248 65 V C 2.365 178.509 176.094 0.083 0.000 1.055 65 V CA 1.983 64.342 62.300 0.099 0.000 1.038 65 V CB -0.698 31.246 31.823 0.202 0.000 0.651 65 V HN 0.436 8.626 8.190 -0.000 0.000 0.450 66 E N -0.975 119.246 120.200 0.035 0.000 2.077 66 E HA -0.256 4.096 4.350 0.003 0.000 0.193 66 E C 2.019 178.663 176.600 0.073 0.000 0.989 66 E CA 1.546 57.971 56.400 0.042 0.000 0.800 66 E CB -0.218 29.490 29.700 0.014 0.000 0.746 66 E HN 0.769 9.129 8.360 -0.000 0.000 0.452 67 W N 1.378 122.661 121.300 -0.029 0.000 2.358 67 W HA -0.168 4.492 4.660 0.000 0.000 0.303 67 W C 1.728 178.245 176.519 -0.004 0.000 1.208 67 W CA 1.222 58.557 57.345 -0.017 0.000 1.274 67 W CB -0.172 29.276 29.460 -0.020 0.000 1.138 67 W HN 0.035 8.215 8.180 -0.000 0.000 0.515 68 I N 0.610 121.257 120.570 0.128 0.000 2.142 68 I HA -0.345 3.826 4.170 0.003 0.000 0.240 68 I C 2.349 178.437 176.117 -0.048 0.000 1.078 68 I CA 1.115 62.448 61.300 0.054 0.000 1.343 68 I CB -1.050 37.011 38.000 0.101 0.000 1.046 68 I HN -0.149 8.061 8.210 -0.000 0.000 0.405 69 L N 0.315 121.524 121.223 -0.024 0.000 2.265 69 L HA -0.161 4.181 4.340 0.003 0.000 0.215 69 L C 2.186 179.003 176.870 -0.087 0.000 1.117 69 L CA 1.814 56.634 54.840 -0.033 0.000 0.782 69 L CB -0.689 41.376 42.059 0.010 0.000 0.914 69 L HN 0.178 8.408 8.230 -0.000 0.000 0.441 70 K N -1.469 118.834 120.400 -0.161 0.000 2.240 70 K HA 0.067 4.389 4.320 0.003 0.000 0.202 70 K C 1.596 178.001 176.600 -0.325 0.000 1.053 70 K CA 0.305 56.465 56.287 -0.211 0.000 0.973 70 K CB 0.222 32.602 32.500 -0.199 0.000 0.924 70 K HN -0.050 8.200 8.250 -0.000 0.000 0.477 71 E N 0.512 120.370 120.200 -0.570 0.000 2.474 71 E HA 0.103 4.455 4.350 0.003 0.000 0.195 71 E C -0.620 175.753 176.600 -0.378 0.000 1.039 71 E CA 0.359 56.351 56.400 -0.679 0.000 0.881 71 E CB 0.638 29.435 29.700 -1.505 0.000 0.970 71 E HN 0.144 8.504 8.360 -0.000 0.000 0.486 72 E N 0.000 120.054 120.200 -0.243 0.000 2.725 72 E HA 0.000 4.352 4.350 0.003 0.000 0.291 72 E CA 0.000 56.340 56.400 -0.101 0.000 0.976 72 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 72 E HN 0.000 8.360 8.360 -0.000 0.000 0.440