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 1akk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 D N 3.648 124.061 120.400 0.022 0.000 2.871 2 D HA -0.007 4.642 4.640 0.015 0.000 0.209 2 D C -0.465 175.862 176.300 0.045 0.000 1.292 2 D CA -0.120 53.893 54.000 0.022 0.000 0.869 2 D CB 2.515 43.323 40.800 0.014 0.000 1.663 2 D HN -0.248 8.143 8.370 0.033 0.000 0.557 3 V N 7.341 127.287 119.914 0.054 0.000 2.343 3 V HA -0.368 3.853 4.120 0.169 0.000 0.247 3 V C 0.764 176.909 176.094 0.086 0.000 1.051 3 V CA 3.190 65.553 62.300 0.106 0.000 1.036 3 V CB 0.548 32.421 31.823 0.083 0.000 0.654 3 V HN 0.443 8.653 8.190 0.033 0.000 0.451 4 E N -0.939 119.285 120.200 0.040 0.000 2.028 4 E HA -0.348 4.014 4.350 0.020 0.000 0.191 4 E C 1.955 178.546 176.600 -0.015 0.000 0.988 4 E CA 3.438 59.846 56.400 0.014 0.000 0.799 4 E CB -0.216 29.489 29.700 0.009 0.000 0.755 4 E HN 0.369 9.164 8.360 0.032 -0.415 0.447 5 K N -1.507 118.887 120.400 -0.010 0.000 2.026 5 K HA -0.249 4.052 4.320 -0.032 0.000 0.208 5 K C 2.641 179.210 176.600 -0.051 0.000 1.048 5 K CA 2.411 58.684 56.287 -0.024 0.000 0.929 5 K CB -0.121 32.374 32.500 -0.007 0.000 0.713 5 K HN -0.808 7.614 8.250 0.004 -0.170 0.439 6 G N -2.075 106.710 108.800 -0.025 0.000 2.432 6 G HA2 -0.268 3.679 3.960 -0.022 0.000 0.219 6 G HA3 -0.268 3.920 3.960 0.086 -0.176 0.219 6 G C 1.498 176.181 174.900 -0.362 0.000 1.135 6 G CA 1.616 46.691 45.100 -0.041 0.000 0.767 6 G HN 0.211 8.403 8.290 0.016 0.108 0.550 7 K N 2.153 122.307 120.400 -0.411 0.000 2.107 7 K HA -0.363 3.096 4.320 -1.435 0.000 0.211 7 K C 1.622 177.875 176.600 -0.578 0.000 1.049 7 K CA 2.761 58.643 56.287 -0.675 0.000 0.927 7 K CB 0.037 32.421 32.500 -0.194 0.000 0.714 7 K HN 0.069 8.029 8.250 -0.149 0.201 0.452 8 K N -5.225 114.993 120.400 -0.304 0.000 2.358 8 K HA 0.142 4.342 4.320 -0.199 0.000 0.200 8 K C 1.007 177.505 176.600 -0.171 0.000 1.030 8 K CA -0.149 56.019 56.287 -0.198 0.000 1.097 8 K CB 0.114 32.542 32.500 -0.120 0.000 0.862 8 K HN -0.803 7.287 8.250 -0.234 0.020 0.534 9 I N 1.551 122.024 120.570 -0.162 0.000 2.429 9 I HA -0.256 3.870 4.170 -0.073 0.000 0.247 9 I C 0.418 176.491 176.117 -0.072 0.000 1.099 9 I CA 2.720 63.972 61.300 -0.080 0.000 1.422 9 I CB 0.449 38.435 38.000 -0.023 0.000 1.112 9 I HN -0.041 7.850 8.210 -0.227 0.182 0.430 10 F N 0.599 120.476 119.950 -0.122 0.000 2.043 10 F HA -0.392 4.126 4.527 -0.015 0.000 0.297 10 F C 1.050 176.830 175.800 -0.034 0.000 1.121 10 F CA 3.292 61.268 58.000 -0.040 0.000 1.199 10 F CB -0.316 38.732 39.000 0.081 0.000 0.968 10 F HN -0.495 7.786 8.300 -0.032 0.000 0.478 11 V N -4.753 114.709 119.914 -0.752 0.000 2.307 11 V HA -0.485 2.884 4.120 -1.367 -0.068 0.245 11 V C 1.937 177.772 176.094 -0.431 0.000 1.045 11 V CA 3.468 65.309 62.300 -0.765 0.000 1.024 11 V CB -1.005 30.619 31.823 -0.331 0.000 0.651 11 V HN -0.142 7.831 8.190 -0.361 0.000 0.449 12 Q N 0.661 120.308 119.800 -0.256 0.000 2.135 12 Q HA -0.309 3.953 4.340 -0.130 0.000 0.204 12 Q C 2.038 177.966 176.000 -0.120 0.000 0.981 12 Q CA 3.074 58.787 55.803 -0.150 0.000 0.856 12 Q CB -0.262 28.417 28.738 -0.097 0.000 0.902 12 Q HN -0.640 7.489 8.270 -0.235 0.000 0.425 13 K N -3.920 116.403 120.400 -0.128 0.000 2.057 13 K HA -0.099 4.255 4.320 0.057 0.000 0.206 13 K C 0.583 177.176 176.600 -0.012 0.000 1.050 13 K CA 1.580 57.867 56.287 0.000 0.000 0.935 13 K CB 1.055 33.614 32.500 0.098 0.000 0.715 13 K HN 0.215 8.153 8.250 -0.187 0.200 0.439 14 C N -9.178 109.979 119.300 -0.237 0.000 3.959 14 C HA 0.346 4.784 4.460 -0.036 0.000 0.353 14 C C -0.282 174.510 174.990 -0.329 0.000 2.916 14 C CA -1.677 57.233 59.018 -0.180 0.000 1.579 14 C CB -0.992 26.681 27.740 -0.111 0.000 3.028 14 C HN -0.035 7.726 8.230 -0.467 0.188 0.342 15 A N 1.537 124.044 122.820 -0.521 0.000 1.969 15 A HA -0.229 3.995 4.320 -0.353 -0.115 0.218 15 A C 1.847 179.400 177.584 -0.052 0.000 1.169 15 A CA 2.932 54.767 52.037 -0.335 0.000 0.635 15 A CB -0.131 18.696 19.000 -0.287 0.000 0.810 15 A HN 0.331 8.087 8.150 -0.489 0.101 0.445 16 Q N -1.615 118.153 119.800 -0.054 0.000 2.197 16 Q HA -0.282 4.050 4.340 -0.015 0.000 0.207 16 Q C 0.651 176.653 176.000 0.005 0.000 0.984 16 Q CA 2.457 58.251 55.803 -0.014 0.000 0.869 16 Q CB -0.383 28.349 28.738 -0.011 0.000 0.906 16 Q HN 0.541 8.756 8.270 -0.091 0.000 0.426 17 C N -5.197 114.111 119.300 0.014 0.000 2.551 17 C HA -0.068 4.357 4.460 -0.058 0.000 0.277 17 C C -0.979 173.959 174.990 -0.086 0.000 1.349 17 C CA -0.050 58.932 59.018 -0.060 0.000 1.750 17 C CB 0.285 27.954 27.740 -0.118 0.000 2.058 17 C HN -0.227 8.002 8.230 0.037 0.023 0.518 18 H N -3.209 115.887 119.070 0.043 0.000 2.865 18 H HA 0.289 4.808 4.556 -0.062 0.000 0.372 18 H C -1.542 173.911 175.328 0.208 0.000 1.173 18 H CA -0.698 55.403 56.048 0.088 0.000 1.147 18 H CB 3.882 33.764 29.762 0.201 0.000 1.805 18 H HN -0.203 8.057 8.280 0.217 0.150 0.553 19 T N 0.154 114.837 114.554 0.216 0.000 2.916 19 T HA 0.314 4.803 4.350 0.231 0.000 0.292 19 T C -0.757 173.912 174.700 -0.052 0.000 1.055 19 T CA -1.008 61.162 62.100 0.117 0.000 1.009 19 T CB 2.849 71.710 68.868 -0.012 0.000 1.118 19 T HN 0.079 8.391 8.240 0.119 0.000 0.497 20 V N -2.463 117.410 119.914 -0.068 0.000 3.645 20 V HA 0.363 4.308 4.120 -0.291 0.000 0.275 20 V C -0.042 176.006 176.094 -0.077 0.000 1.356 20 V CA 0.154 62.336 62.300 -0.197 0.000 1.051 20 V CB 0.955 32.601 31.823 -0.295 0.000 0.828 20 V HN 0.643 8.868 8.190 0.058 0.000 0.441 21 E N -1.310 118.887 120.200 -0.005 0.000 3.269 21 E HA 0.052 4.440 4.350 0.065 0.000 0.272 21 E C -1.079 175.543 176.600 0.036 0.000 1.191 21 E CA 0.525 56.945 56.400 0.032 0.000 1.940 21 E CB 1.483 31.198 29.700 0.026 0.000 2.232 21 E HN -0.098 8.261 8.360 0.006 0.004 0.979 22 K N -3.216 117.204 120.400 0.034 0.000 2.533 22 K HA 0.101 4.434 4.320 0.022 0.000 0.284 22 K C 0.473 177.092 176.600 0.032 0.000 1.025 22 K CA -0.745 55.560 56.287 0.031 0.000 0.900 22 K CB 1.956 34.478 32.500 0.038 0.000 1.519 22 K HN -0.441 7.835 8.250 0.043 0.000 0.432 23 G N 0.671 109.487 108.800 0.026 0.000 4.039 23 G HA2 -0.341 3.635 3.960 0.026 0.000 0.220 23 G HA3 -0.341 3.640 3.960 0.036 0.000 0.220 23 G C -0.647 174.265 174.900 0.019 0.000 1.391 23 G CA 0.387 45.503 45.100 0.028 0.000 0.920 23 G HN 0.256 8.561 8.290 0.025 0.000 0.599 24 G N 1.979 110.792 108.800 0.021 0.000 2.340 24 G HA2 -0.099 3.868 3.960 0.011 0.000 0.245 24 G HA3 -0.099 3.877 3.960 0.025 0.000 0.245 24 G C -0.655 174.213 174.900 -0.054 0.000 1.294 24 G CA -0.165 44.938 45.100 0.004 0.000 0.896 24 G HN -0.240 7.997 8.290 0.037 0.075 0.522 25 K N 3.289 123.656 120.400 -0.055 0.000 2.211 25 K HA 0.162 4.433 4.320 -0.080 0.000 0.237 25 K C 0.199 176.721 176.600 -0.129 0.000 1.002 25 K CA -1.597 54.651 56.287 -0.064 0.000 0.885 25 K CB 2.603 35.116 32.500 0.021 0.000 1.136 25 K HN -0.023 8.212 8.250 -0.026 0.000 0.448 26 H N 2.481 121.595 119.070 0.075 0.000 3.563 26 H HA 0.070 4.862 4.556 0.110 -0.170 0.219 26 H C 0.497 175.916 175.328 0.153 0.000 1.771 26 H CA 0.921 57.059 56.048 0.150 0.000 1.458 26 H CB -1.609 28.298 29.762 0.241 0.000 1.796 26 H HN 0.451 8.814 8.280 0.138 0.000 0.652 27 K N 2.005 122.478 120.400 0.121 0.000 1.995 27 K HA -0.001 4.378 4.320 0.098 0.000 0.207 27 K C 0.403 177.092 176.600 0.148 0.000 1.041 27 K CA 2.537 58.885 56.287 0.101 0.000 0.942 27 K CB 1.134 33.659 32.500 0.041 0.000 0.731 27 K HN 0.051 8.261 8.250 0.024 0.055 0.439 28 T N -4.530 110.095 114.554 0.118 0.000 3.684 28 T HA 0.188 4.705 4.350 0.277 0.000 0.317 28 T C -1.908 172.778 174.700 -0.025 0.000 0.922 28 T CA -0.206 61.978 62.100 0.140 0.000 0.999 28 T CB 2.155 71.064 68.868 0.068 0.000 1.204 28 T HN -0.561 7.693 8.240 0.024 0.000 0.534 29 G N -0.170 108.455 108.800 -0.291 0.000 2.733 29 G HA2 0.345 3.771 3.960 -0.889 0.000 0.297 29 G HA3 0.345 3.295 3.960 -1.723 -0.024 0.297 29 G C -3.660 170.718 174.900 -0.870 0.000 1.452 29 G CA -0.952 43.560 45.100 -0.980 0.000 0.940 29 G HN -0.916 7.273 8.290 -0.167 0.000 0.547 30 P HA 0.196 4.359 4.420 -0.429 0.000 0.282 30 P C -1.452 175.766 177.300 -0.136 0.000 1.249 30 P CA -1.680 61.125 63.100 -0.492 0.000 0.806 30 P CB 1.459 32.905 31.700 -0.423 0.000 0.984 31 N N 1.150 119.716 118.700 -0.223 0.000 2.416 31 N HA -0.246 4.585 4.740 -0.108 -0.155 0.271 31 N C 1.100 176.569 175.510 -0.069 0.000 1.245 31 N CA 0.098 53.062 53.050 -0.144 0.000 0.940 31 N CB -0.503 37.868 38.487 -0.193 0.000 1.175 31 N HN 0.201 8.319 8.380 -0.437 0.000 0.483 32 L N 6.956 128.115 121.223 -0.106 0.000 2.650 32 L HA 0.033 4.321 4.340 -0.087 0.000 0.239 32 L C -0.036 176.808 176.870 -0.043 0.000 1.412 32 L CA -0.228 54.529 54.840 -0.138 0.000 1.219 32 L CB -2.449 39.401 42.059 -0.348 0.000 1.534 32 L HN 0.624 8.679 8.230 -0.146 0.087 0.430 33 H N -2.328 116.682 119.070 -0.099 0.000 2.553 33 H HA 0.079 4.730 4.556 -0.100 -0.155 0.269 33 H C -0.498 174.795 175.328 -0.058 0.000 1.011 33 H CA -0.841 55.163 56.048 -0.074 0.000 1.150 33 H CB 0.575 30.319 29.762 -0.029 0.000 1.339 33 H HN -0.414 7.914 8.280 0.205 0.075 0.604 34 G N -0.666 108.130 108.800 -0.007 0.000 1.980 34 G HA2 0.037 3.935 3.960 -0.105 0.000 0.298 34 G HA3 0.037 3.918 3.960 -0.133 0.000 0.298 34 G C -2.360 172.499 174.900 -0.067 0.000 1.505 34 G CA -0.180 44.867 45.100 -0.088 0.000 1.158 34 G HN -0.698 7.535 8.290 0.057 0.092 0.557 35 L N 3.546 124.683 121.223 -0.142 0.000 2.798 35 L HA 0.480 4.690 4.340 -0.218 0.000 0.230 35 L C -0.162 176.584 176.870 -0.205 0.000 1.868 35 L CA -2.109 52.509 54.840 -0.370 0.000 2.126 35 L CB 2.219 43.694 42.059 -0.973 0.000 2.569 35 L HN -0.071 8.130 8.230 -0.050 0.000 0.592 36 F N -4.018 115.957 119.950 0.040 0.000 2.829 36 F HA -0.388 4.245 4.527 0.043 -0.080 0.237 36 F C -0.084 175.724 175.800 0.012 0.000 1.017 36 F CA 1.153 59.165 58.000 0.019 0.000 0.882 36 F CB -2.759 36.225 39.000 -0.025 0.000 0.795 36 F HN 0.255 7.848 8.300 -1.180 0.000 0.848 37 G N -2.506 106.354 108.800 0.101 0.000 2.796 37 G HA2 -0.283 3.705 3.960 0.047 0.000 0.198 37 G HA3 -0.283 3.713 3.960 0.060 0.000 0.198 37 G C -0.505 174.407 174.900 0.021 0.000 1.062 37 G CA -0.522 44.612 45.100 0.056 0.000 0.752 37 G HN 0.400 8.734 8.290 0.072 0.000 0.487 38 R N 2.492 123.004 120.500 0.020 0.000 2.784 38 R HA -0.046 4.297 4.340 0.005 0.000 0.266 38 R C -0.224 176.080 176.300 0.005 0.000 1.044 38 R CA 0.441 56.550 56.100 0.015 0.000 1.151 38 R CB 0.856 31.172 30.300 0.027 0.000 1.037 38 R HN -0.051 8.118 8.270 0.023 0.115 0.478 39 K N -0.722 119.662 120.400 -0.028 0.000 2.118 39 K HA 0.338 4.708 4.320 -0.171 -0.153 0.240 39 K C 1.162 177.635 176.600 -0.213 0.000 1.035 39 K CA 0.217 56.426 56.287 -0.129 0.000 0.899 39 K CB 1.065 33.496 32.500 -0.115 0.000 1.085 39 K HN 0.299 8.544 8.250 -0.008 0.000 0.498 40 T N 0.633 114.888 114.554 -0.498 0.000 6.010 40 T HA -0.204 3.611 4.350 -0.892 0.000 0.313 40 T C 0.836 175.415 174.700 -0.203 0.000 0.823 40 T CA 1.335 63.079 62.100 -0.592 0.000 1.393 40 T CB 0.213 68.655 68.868 -0.710 0.000 1.064 40 T HN 0.252 8.206 8.240 -0.477 0.000 0.265 41 G N 0.104 108.745 108.800 -0.265 0.000 2.265 41 G HA2 -0.243 3.442 3.960 -0.459 0.000 0.240 41 G HA3 -0.243 3.382 3.960 -0.559 0.000 0.240 41 G C -0.691 173.986 174.900 -0.371 0.000 1.270 41 G CA 0.405 45.241 45.100 -0.441 0.000 0.901 41 G HN -0.458 7.659 8.290 -0.289 0.000 0.507 42 Q N -0.710 118.876 119.800 -0.357 0.000 1.956 42 Q HA -0.143 4.190 4.340 -0.012 0.000 0.266 42 Q C -1.844 174.217 176.000 0.103 0.000 0.687 42 Q CA -0.192 55.570 55.803 -0.069 0.000 0.717 42 Q CB -0.634 28.080 28.738 -0.040 0.000 0.762 42 Q HN 0.385 8.371 8.270 -0.473 0.000 0.448 43 A N 0.812 123.796 122.820 0.273 0.000 2.388 43 A HA 0.250 4.700 4.320 0.217 0.000 0.257 43 A C -1.623 176.115 177.584 0.258 0.000 1.095 43 A CA -1.354 50.880 52.037 0.328 0.000 0.791 43 A CB 0.214 19.551 19.000 0.561 0.000 1.029 43 A HN -0.253 8.128 8.150 0.384 0.000 0.489 44 P HA -0.073 4.385 4.420 0.064 0.000 0.273 44 P C -0.327 176.941 177.300 -0.053 0.000 1.319 44 P CA 0.044 63.172 63.100 0.047 0.000 0.885 44 P CB -0.602 31.076 31.700 -0.037 0.000 1.015 45 G N 4.059 112.826 108.800 -0.055 0.000 2.351 45 G HA2 -0.374 3.520 3.960 -0.111 0.000 0.297 45 G HA3 -0.374 3.464 3.960 -0.204 0.000 0.297 45 G C -1.519 173.189 174.900 -0.319 0.000 1.054 45 G CA 0.424 45.420 45.100 -0.173 0.000 1.123 45 G HN -0.115 8.186 8.290 0.019 0.000 0.512 46 F N -0.378 119.393 119.950 -0.298 0.000 2.711 46 F HA 0.302 4.660 4.527 -0.281 0.000 0.313 46 F C -1.911 173.724 175.800 -0.275 0.000 1.141 46 F CA -0.965 56.888 58.000 -0.245 0.000 0.941 46 F CB 3.206 42.176 39.000 -0.050 0.000 1.349 46 F HN -0.765 7.527 8.300 -0.014 0.000 0.464 47 T N 6.042 119.679 114.554 -1.527 0.000 3.327 47 T HA 0.354 4.091 4.350 -1.021 0.000 0.373 47 T C -1.227 172.784 174.700 -1.148 0.000 1.589 47 T CA -0.927 60.481 62.100 -1.155 0.000 1.497 47 T CB -0.331 68.093 68.868 -0.741 0.000 1.032 47 T HN 0.194 6.576 8.240 -3.096 0.000 0.640 48 Y N 1.494 121.642 120.300 -0.254 0.000 2.330 48 Y HA 0.061 4.766 4.550 0.258 0.000 0.341 48 Y C -0.333 175.584 175.900 0.029 0.000 1.278 48 Y CA -2.469 55.704 58.100 0.121 0.000 1.453 48 Y CB 0.092 38.738 38.460 0.309 0.000 1.342 48 Y HN -0.384 6.759 8.280 -1.895 0.000 0.590 49 T N -4.588 110.118 114.554 0.254 0.000 2.868 49 T HA -0.055 4.340 4.350 0.075 0.000 0.292 49 T C 1.215 176.073 174.700 0.263 0.000 1.028 49 T CA -0.726 61.479 62.100 0.175 0.000 1.059 49 T CB 1.956 70.907 68.868 0.138 0.000 0.991 49 T HN 0.034 8.474 8.240 0.334 0.000 0.531 50 D N 3.457 123.954 120.400 0.162 0.000 2.265 50 D HA -0.347 4.407 4.640 0.190 0.000 0.208 50 D C 1.222 177.579 176.300 0.094 0.000 0.977 50 D CA 4.091 58.173 54.000 0.135 0.000 0.871 50 D CB -0.434 40.412 40.800 0.076 0.000 0.925 50 D HN 0.575 9.007 8.370 0.103 0.000 0.485 51 A N -0.760 122.117 122.820 0.095 0.000 1.858 51 A HA -0.347 3.990 4.320 0.029 0.000 0.216 51 A C 1.806 179.417 177.584 0.046 0.000 1.190 51 A CA 3.167 55.242 52.037 0.062 0.000 0.617 51 A CB -0.647 18.402 19.000 0.081 0.000 0.827 51 A HN 0.245 8.420 8.150 0.113 0.044 0.443 52 N N -2.140 116.622 118.700 0.103 0.000 2.142 52 N HA -0.252 4.500 4.740 0.020 0.000 0.186 52 N C 2.454 177.911 175.510 -0.088 0.000 1.023 52 N CA 2.342 55.421 53.050 0.048 0.000 0.852 52 N CB -0.074 38.507 38.487 0.158 0.000 0.998 52 N HN -0.657 7.826 8.380 0.172 0.000 0.424 53 K N -0.092 120.265 120.400 -0.070 0.000 2.059 53 K HA -0.378 3.717 4.320 -0.376 0.000 0.212 53 K C 1.173 177.709 176.600 -0.106 0.000 1.050 53 K CA 3.093 59.293 56.287 -0.145 0.000 0.927 53 K CB -0.278 32.272 32.500 0.082 0.000 0.714 53 K HN -0.341 7.971 8.250 0.104 0.000 0.447 54 N N -4.102 114.561 118.700 -0.061 0.000 2.223 54 N HA -0.198 4.505 4.740 -0.061 0.000 0.185 54 N C 0.314 175.751 175.510 -0.121 0.000 1.016 54 N CA 2.133 55.140 53.050 -0.073 0.000 0.863 54 N CB 0.407 38.862 38.487 -0.054 0.000 0.983 54 N HN -0.229 8.033 8.380 -0.022 0.105 0.429 55 K N -0.156 120.148 120.400 -0.160 0.000 2.379 55 K HA -0.082 4.106 4.320 -0.221 0.000 0.284 55 K C -0.400 176.056 176.600 -0.240 0.000 1.044 55 K CA 0.435 56.585 56.287 -0.228 0.000 0.974 55 K CB 0.336 32.663 32.500 -0.288 0.000 0.962 55 K HN -0.393 7.610 8.250 -0.141 0.163 0.474 56 G N 5.091 113.758 108.800 -0.223 0.000 4.632 56 G HA2 0.328 4.164 3.960 -0.206 0.000 0.244 56 G HA3 0.328 4.200 3.960 -0.146 0.000 0.244 56 G C -1.541 173.251 174.900 -0.181 0.000 1.070 56 G CA -0.041 44.945 45.100 -0.189 0.000 0.791 56 G HN 0.097 8.259 8.290 -0.213 0.000 0.544 57 I N -5.186 115.237 120.570 -0.246 0.000 3.322 57 I HA 0.442 4.524 4.170 -0.147 0.000 0.313 57 I C -1.630 174.328 176.117 -0.265 0.000 1.129 57 I CA -2.629 58.544 61.300 -0.211 0.000 0.963 57 I CB 2.988 40.880 38.000 -0.179 0.000 1.273 57 I HN 0.164 8.170 8.210 -0.340 0.000 0.473 58 T N 0.982 115.425 114.554 -0.184 0.000 2.870 58 T HA -0.147 4.251 4.350 -0.138 -0.130 0.300 58 T C 0.100 174.678 174.700 -0.205 0.000 0.989 58 T CA 0.555 62.568 62.100 -0.145 0.000 1.139 58 T CB 0.216 69.055 68.868 -0.050 0.000 0.920 58 T HN 0.010 8.168 8.240 -0.137 0.000 0.537 59 W N 8.315 129.534 121.300 -0.135 0.000 2.158 59 W HA -0.100 4.450 4.660 -0.183 0.000 0.339 59 W C -1.443 174.967 176.519 -0.182 0.000 1.294 59 W CA -0.092 57.130 57.345 -0.205 0.000 1.231 59 W CB 0.987 30.256 29.460 -0.318 0.000 1.143 59 W HN 0.852 8.890 8.180 -0.049 0.113 0.571 60 K N 0.312 120.836 120.400 0.206 0.000 2.660 60 K HA 0.075 4.598 4.320 0.339 0.000 0.285 60 K C -0.402 176.362 176.600 0.273 0.000 0.997 60 K CA -0.365 56.061 56.287 0.232 0.000 0.861 60 K CB 3.976 36.576 32.500 0.166 0.000 1.469 60 K HN -0.217 8.242 8.250 0.348 0.000 0.395 61 E N 3.664 124.104 120.200 0.400 0.000 2.097 61 E HA -0.447 4.127 4.350 0.374 0.000 0.196 61 E C 1.116 177.814 176.600 0.165 0.000 1.000 61 E CA 3.748 60.332 56.400 0.306 0.000 0.804 61 E CB -0.517 29.309 29.700 0.210 0.000 0.740 61 E HN 0.556 9.210 8.360 0.489 0.000 0.454 62 E N -1.836 118.437 120.200 0.122 0.000 2.065 62 E HA -0.317 4.066 4.350 0.056 0.000 0.201 62 E C 2.522 179.150 176.600 0.048 0.000 1.016 62 E CA 2.826 59.266 56.400 0.067 0.000 0.818 62 E CB -0.993 28.734 29.700 0.045 0.000 0.749 62 E HN 0.595 9.035 8.360 0.133 0.000 0.453 63 T N 1.758 116.349 114.554 0.062 0.000 2.857 63 T HA -0.222 4.040 4.350 -0.146 0.000 0.266 63 T C 2.048 176.840 174.700 0.152 0.000 1.048 63 T CA 3.128 65.237 62.100 0.016 0.000 1.139 63 T CB -0.330 68.566 68.868 0.046 0.000 0.874 63 T HN -0.799 7.498 8.240 0.095 0.000 0.455 64 L N 1.520 122.869 121.223 0.210 0.000 2.046 64 L HA -0.431 4.025 4.340 0.195 0.000 0.208 64 L C 1.791 178.756 176.870 0.159 0.000 1.077 64 L CA 3.409 58.346 54.840 0.161 0.000 0.747 64 L CB -0.392 41.698 42.059 0.052 0.000 0.896 64 L HN 0.247 8.526 8.230 0.203 0.072 0.432 65 M N -1.854 117.816 119.600 0.116 0.000 2.082 65 M HA -0.482 4.057 4.480 0.098 0.000 0.258 65 M C 1.754 178.110 176.300 0.093 0.000 1.069 65 M CA 3.891 59.247 55.300 0.093 0.000 1.102 65 M CB -0.840 31.801 32.600 0.069 0.000 1.336 65 M HN 0.212 8.567 8.290 0.109 0.000 0.404 66 E N 0.439 120.681 120.200 0.070 0.000 2.049 66 E HA -0.419 3.965 4.350 0.057 0.000 0.198 66 E C 2.447 179.140 176.600 0.154 0.000 1.007 66 E CA 3.647 60.083 56.400 0.059 0.000 0.809 66 E CB -0.398 29.259 29.700 -0.072 0.000 0.749 66 E HN -0.462 7.925 8.360 0.045 0.000 0.450 67 Y N -0.247 120.089 120.300 0.060 0.000 2.274 67 Y HA -0.304 4.380 4.550 0.224 0.000 0.290 67 Y C 1.283 177.270 175.900 0.145 0.000 1.145 67 Y CA 2.858 61.052 58.100 0.156 0.000 1.203 67 Y CB 0.091 38.680 38.460 0.216 0.000 0.984 67 Y HN -0.401 7.982 8.280 0.270 0.060 0.533 68 L N -4.275 117.028 121.223 0.134 0.000 2.127 68 L HA -0.284 4.125 4.340 0.116 0.000 0.203 68 L C 1.576 178.529 176.870 0.138 0.000 1.080 68 L CA 1.594 56.509 54.840 0.125 0.000 0.768 68 L CB 0.059 42.195 42.059 0.129 0.000 0.924 68 L HN -0.029 8.294 8.230 0.184 0.018 0.444 69 E N -0.365 119.895 120.200 0.100 0.000 2.049 69 E HA -0.375 4.012 4.350 0.062 0.000 0.198 69 E C 0.125 176.756 176.600 0.051 0.000 1.007 69 E CA 2.918 59.359 56.400 0.069 0.000 0.809 69 E CB 0.836 30.572 29.700 0.060 0.000 0.749 69 E HN -0.157 8.265 8.360 0.103 0.000 0.450 70 N N -4.965 113.771 118.700 0.060 0.000 2.875 70 N HA 0.349 5.099 4.740 0.017 0.000 0.253 70 N C -2.094 173.452 175.510 0.059 0.000 1.296 70 N CA -1.570 51.507 53.050 0.044 0.000 0.816 70 N CB 0.652 39.167 38.487 0.047 0.000 1.504 70 N HN -0.264 8.165 8.380 0.081 0.000 0.582 71 P HA -0.114 4.333 4.420 0.031 -0.009 0.220 71 P C 1.054 178.433 177.300 0.131 0.000 1.148 71 P CA 1.812 64.856 63.100 -0.094 0.000 0.803 71 P CB 0.575 31.953 31.700 -0.537 0.000 0.782 72 K N -2.566 117.889 120.400 0.092 0.000 2.152 72 K HA -0.287 4.102 4.320 0.115 0.000 0.206 72 K C 1.327 178.009 176.600 0.136 0.000 1.048 72 K CA 2.550 58.901 56.287 0.106 0.000 0.933 72 K CB -0.560 31.980 32.500 0.066 0.000 0.721 72 K HN -0.515 7.896 8.250 0.052 -0.130 0.447 73 K N -3.331 117.164 120.400 0.158 0.000 2.504 73 K HA -0.231 4.169 4.320 0.135 0.000 0.195 73 K C 0.147 176.919 176.600 0.286 0.000 1.036 73 K CA 1.675 58.069 56.287 0.179 0.000 0.984 73 K CB 0.668 33.260 32.500 0.153 0.000 0.788 73 K HN -0.406 7.776 8.250 0.146 0.156 0.488 74 Y N -2.483 117.916 120.300 0.166 0.000 2.820 74 Y HA 0.065 4.695 4.550 0.133 0.000 0.261 74 Y C -1.638 174.378 175.900 0.193 0.000 1.123 74 Y CA 1.006 59.222 58.100 0.193 0.000 1.217 74 Y CB 4.230 42.867 38.460 0.295 0.000 1.432 74 Y HN -0.416 7.886 8.280 0.358 0.193 0.461 75 I N -2.798 117.932 120.570 0.266 0.000 2.719 75 I HA 0.419 4.609 4.170 0.033 0.000 0.275 75 I C -2.517 173.723 176.117 0.205 0.000 1.228 75 I CA -2.368 59.036 61.300 0.174 0.000 1.035 75 I CB 1.280 39.430 38.000 0.249 0.000 1.286 75 I HN 0.158 8.623 8.210 0.424 0.000 0.531 76 P HA 0.008 4.505 4.420 0.129 0.000 0.220 76 P C 1.221 178.582 177.300 0.103 0.000 1.154 76 P CA 0.893 64.061 63.100 0.115 0.000 0.830 76 P CB 0.582 32.333 31.700 0.085 0.000 0.803 77 G N 0.335 109.187 108.800 0.086 0.000 3.397 77 G HA2 -0.036 3.966 3.960 0.071 0.000 0.248 77 G HA3 -0.036 3.961 3.960 0.062 0.000 0.248 77 G C -1.432 173.529 174.900 0.102 0.000 1.284 77 G CA -0.397 44.750 45.100 0.078 0.000 1.570 77 G HN 0.144 8.479 8.290 0.074 0.000 0.587 78 T N -0.069 114.567 114.554 0.136 0.000 2.893 78 T HA 0.371 4.824 4.350 0.171 0.000 0.291 78 T C -0.746 174.057 174.700 0.171 0.000 1.028 78 T CA -1.421 60.786 62.100 0.179 0.000 0.995 78 T CB 2.668 71.682 68.868 0.243 0.000 1.051 78 T HN -0.511 7.706 8.240 0.134 0.103 0.470 79 K N 5.354 125.862 120.400 0.179 0.000 2.362 79 K HA -0.220 4.171 4.320 0.118 0.000 0.200 79 K C 0.850 177.544 176.600 0.158 0.000 1.046 79 K CA 1.704 58.082 56.287 0.151 0.000 0.952 79 K CB 0.078 32.669 32.500 0.152 0.000 0.753 79 K HN 0.512 8.882 8.250 0.201 0.000 0.466 80 M N 0.814 120.531 119.600 0.195 0.000 3.102 80 M HA -0.082 4.506 4.480 0.179 0.000 0.269 80 M C 0.086 176.494 176.300 0.181 0.000 1.551 80 M CA 0.347 55.766 55.300 0.198 0.000 1.629 80 M CB -0.949 31.800 32.600 0.248 0.000 1.324 80 M HN -0.233 8.133 8.290 0.228 0.060 0.509 81 I N 3.492 124.153 120.570 0.152 0.000 2.848 81 I HA 0.006 4.239 4.170 0.105 0.000 0.274 81 I C -1.802 174.409 176.117 0.156 0.000 1.049 81 I CA -0.247 61.127 61.300 0.122 0.000 2.038 81 I CB -2.959 35.091 38.000 0.083 0.000 1.403 81 I HN -0.044 8.212 8.210 0.136 0.035 0.847 82 F N 4.049 124.003 119.950 0.006 0.000 2.410 82 F HA 0.093 4.621 4.527 0.001 0.000 0.348 82 F C -0.799 174.983 175.800 -0.029 0.000 1.106 82 F CA -0.289 57.703 58.000 -0.013 0.000 1.163 82 F CB 1.921 40.902 39.000 -0.032 0.000 1.129 82 F HN -0.274 8.108 8.300 0.271 0.081 0.516 83 A N 7.257 129.677 122.820 -0.667 0.000 1.831 83 A HA -0.018 4.146 4.320 -0.260 0.000 0.213 83 A C -0.519 176.727 177.584 -0.562 0.000 1.223 83 A CA 1.083 52.833 52.037 -0.479 0.000 0.604 83 A CB 0.306 19.094 19.000 -0.354 0.000 0.878 83 A HN 0.368 8.066 8.150 -0.753 0.000 0.450 84 G N -4.498 103.797 108.800 -0.842 0.000 2.328 84 G HA2 0.209 3.963 3.960 -0.343 0.000 0.295 84 G HA3 0.209 4.008 3.960 -0.269 0.000 0.295 84 G C -2.244 172.449 174.900 -0.345 0.000 1.413 84 G CA -0.178 44.647 45.100 -0.459 0.000 0.817 84 G HN -0.692 6.899 8.290 -1.164 0.000 0.546 85 I N -2.145 118.372 120.570 -0.088 0.000 3.467 85 I HA 0.282 4.459 4.170 0.012 0.000 0.314 85 I C 0.278 176.406 176.117 0.017 0.000 1.177 85 I CA -1.713 59.603 61.300 0.028 0.000 0.943 85 I CB 4.212 42.321 38.000 0.183 0.000 1.338 85 I HN 0.223 8.404 8.210 -0.049 0.000 0.482 86 K N 0.400 120.819 120.400 0.033 0.000 1.981 86 K HA -0.257 4.068 4.320 0.007 0.000 0.228 86 K C 0.238 176.847 176.600 0.016 0.000 1.050 86 K CA 2.562 58.861 56.287 0.020 0.000 1.001 86 K CB 0.200 32.715 32.500 0.025 0.000 0.738 86 K HN 0.065 8.346 8.250 0.051 0.000 0.447 87 K N -5.417 114.999 120.400 0.026 0.000 2.602 87 K HA -0.079 4.256 4.320 0.025 0.000 0.197 87 K C -0.580 176.040 176.600 0.033 0.000 2.527 87 K CA 0.329 56.631 56.287 0.025 0.000 1.397 87 K CB 0.638 33.147 32.500 0.016 0.000 2.793 87 K HN -0.556 7.716 8.250 0.036 0.000 0.447 88 K N -2.465 117.953 120.400 0.030 0.000 2.550 88 K HA 0.189 4.529 4.320 0.033 0.000 0.205 88 K C 0.088 176.706 176.600 0.030 0.000 1.429 88 K CA 1.316 57.620 56.287 0.029 0.000 0.997 88 K CB 1.014 33.527 32.500 0.022 0.000 1.328 88 K HN -0.342 7.923 8.250 0.025 0.000 0.546 89 T N 1.357 115.928 114.554 0.028 0.000 2.942 89 T HA -0.185 4.180 4.350 0.025 0.000 0.265 89 T C 1.388 176.111 174.700 0.038 0.000 1.062 89 T CA 3.334 65.451 62.100 0.028 0.000 1.139 89 T CB -0.543 68.338 68.868 0.022 0.000 0.883 89 T HN -0.030 8.226 8.240 0.025 0.000 0.468 90 E N 2.260 122.487 120.200 0.046 0.000 2.086 90 E HA -0.313 4.074 4.350 0.062 0.000 0.200 90 E C 1.338 177.981 176.600 0.071 0.000 1.012 90 E CA 3.370 59.808 56.400 0.063 0.000 0.812 90 E CB -1.377 28.367 29.700 0.074 0.000 0.743 90 E HN 0.387 8.772 8.360 0.042 0.000 0.453 91 R N -4.789 115.752 120.500 0.068 0.000 2.339 91 R HA -0.176 4.217 4.340 0.087 0.000 0.199 91 R C 1.122 177.460 176.300 0.063 0.000 1.018 91 R CA 1.767 57.911 56.100 0.074 0.000 1.036 91 R CB -1.042 29.299 30.300 0.069 0.000 0.899 91 R HN 0.108 8.415 8.270 0.062 0.000 0.473 92 E N -1.794 118.436 120.200 0.050 0.000 2.228 92 E HA 0.002 4.367 4.350 0.025 0.000 0.197 92 E C 0.564 177.188 176.600 0.041 0.000 0.909 92 E CA 1.075 57.495 56.400 0.034 0.000 0.911 92 E CB 1.493 31.207 29.700 0.024 0.000 0.887 92 E HN -0.223 7.948 8.360 0.050 0.218 0.481 93 D N 1.612 122.043 120.400 0.051 0.000 2.091 93 D HA -0.188 4.481 4.640 0.049 0.000 0.199 93 D C 2.396 178.754 176.300 0.096 0.000 0.980 93 D CA 3.556 57.591 54.000 0.058 0.000 0.831 93 D CB 0.003 40.831 40.800 0.047 0.000 0.987 93 D HN -0.070 8.242 8.370 0.051 0.089 0.460 94 L N 0.616 121.906 121.223 0.112 0.000 2.017 94 L HA -0.315 4.146 4.340 0.202 0.000 0.208 94 L C 1.510 178.489 176.870 0.182 0.000 1.073 94 L CA 3.667 58.608 54.840 0.167 0.000 0.745 94 L CB 0.107 42.254 42.059 0.145 0.000 0.894 94 L HN 0.012 8.300 8.230 0.096 0.000 0.432 95 I N -1.919 118.728 120.570 0.128 0.000 2.361 95 I HA -0.583 3.707 4.170 0.200 0.000 0.251 95 I C 1.334 177.453 176.117 0.003 0.000 1.133 95 I CA 4.037 65.403 61.300 0.109 0.000 1.413 95 I CB -0.367 37.694 38.000 0.102 0.000 1.073 95 I HN -0.657 7.619 8.210 0.109 0.000 0.424 96 A N 0.211 123.049 122.820 0.030 0.000 1.902 96 A HA -0.346 3.931 4.320 -0.071 0.000 0.217 96 A C 1.405 179.012 177.584 0.038 0.000 1.181 96 A CA 2.998 55.035 52.037 0.000 0.000 0.623 96 A CB -0.936 18.079 19.000 0.026 0.000 0.818 96 A HN 0.069 8.031 8.150 0.061 0.225 0.443 97 Y N -0.403 119.882 120.300 -0.025 0.000 2.133 97 Y HA -0.382 4.156 4.550 -0.021 0.000 0.287 97 Y C 1.748 177.628 175.900 -0.034 0.000 1.134 97 Y CA 3.180 61.272 58.100 -0.015 0.000 1.133 97 Y CB 0.311 38.789 38.460 0.029 0.000 0.987 97 Y HN -0.727 7.697 8.280 0.240 0.000 0.502 98 L N -1.151 119.954 121.223 -0.196 0.000 2.083 98 L HA -0.521 3.428 4.340 -0.651 0.000 0.209 98 L C 2.019 178.825 176.870 -0.106 0.000 1.083 98 L CA 3.656 58.334 54.840 -0.272 0.000 0.752 98 L CB -0.391 41.645 42.059 -0.038 0.000 0.899 98 L HN 0.380 8.672 8.230 0.102 0.000 0.433 99 K N -4.011 116.215 120.400 -0.291 0.000 2.280 99 K HA -0.310 3.493 4.320 -0.861 0.000 0.202 99 K C 1.129 177.548 176.600 -0.302 0.000 1.047 99 K CA 2.394 58.321 56.287 -0.600 0.000 0.942 99 K CB -0.201 31.851 32.500 -0.747 0.000 0.739 99 K HN -0.011 7.973 8.250 -0.240 0.121 0.457 100 K N -1.892 118.368 120.400 -0.233 0.000 2.044 100 K HA -0.122 4.114 4.320 -0.141 0.000 0.204 100 K C 1.377 177.858 176.600 -0.198 0.000 1.045 100 K CA 1.861 58.043 56.287 -0.174 0.000 0.951 100 K CB 0.463 32.900 32.500 -0.106 0.000 0.738 100 K HN -0.452 7.461 8.250 -0.248 0.188 0.443 101 A N -1.449 121.169 122.820 -0.336 0.000 1.873 101 A HA -0.235 3.936 4.320 -0.248 0.000 0.218 101 A C 2.240 179.720 177.584 -0.173 0.000 1.193 101 A CA 3.206 55.051 52.037 -0.320 0.000 0.629 101 A CB -0.597 18.065 19.000 -0.563 0.000 0.826 101 A HN 0.273 8.074 8.150 -0.493 0.053 0.447 102 T N -3.698 110.786 114.554 -0.116 0.000 3.434 102 T HA -0.116 4.181 4.350 -0.088 0.000 0.249 102 T C -0.614 174.060 174.700 -0.043 0.000 1.050 102 T CA 0.023 62.089 62.100 -0.055 0.000 0.952 102 T CB -1.630 67.243 68.868 0.007 0.000 1.046 102 T HN -0.019 8.157 8.240 -0.107 0.000 0.590 103 N N -0.080 118.580 118.700 -0.066 0.000 2.425 103 N HA -0.028 4.684 4.740 -0.048 0.000 0.317 103 N C -1.260 174.213 175.510 -0.062 0.000 0.662 103 N CA 0.846 53.861 53.050 -0.058 0.000 0.791 103 N CB 1.669 40.116 38.487 -0.066 0.000 2.252 103 N HN -0.430 7.798 8.380 -0.085 0.101 1.331 104 E N 0.000 120.158 120.200 -0.071 0.000 2.725 104 E HA 0.000 4.368 4.350 -0.061 -0.055 0.291 104 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 104 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 104 E HN 0.000 8.199 8.360 -0.088 0.108 0.440