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 2ytx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNIM LLKKKQARCQ GVVCAMKEAF GFIERGDVVK EIFFHYSEFK DATA SEQUENCE GDLETLQPGD DVEFTIKDRN GKEVATDVRL LPQGTVIFED ISGPSSG 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 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 1.846 117.546 115.700 0.000 0.000 2.475 2 S HA 0.047 4.517 4.470 0.000 0.000 0.224 2 S C 0.145 174.745 174.600 0.000 0.000 1.042 2 S CA 0.060 58.260 58.200 0.000 0.000 0.935 2 S CB 0.769 63.969 63.200 0.000 0.000 0.801 2 S HN 0.100 8.410 8.310 0.000 0.000 0.509 3 S N 2.673 118.373 115.700 0.000 0.000 2.528 3 S HA 0.072 4.542 4.470 0.000 0.000 0.277 3 S C -0.095 174.506 174.600 0.000 0.000 1.297 3 S CA 0.063 58.263 58.200 0.000 0.000 1.052 3 S CB 0.488 63.688 63.200 0.000 0.000 0.917 3 S HN -0.426 7.885 8.310 0.000 0.000 0.492 4 G N 1.951 110.751 108.800 0.000 0.000 2.452 4 G HA2 -0.041 3.919 3.960 0.000 0.000 0.224 4 G HA3 -0.041 3.919 3.960 0.000 0.000 0.224 4 G C -2.052 172.848 174.900 0.000 0.000 1.208 4 G CA -0.378 44.722 45.100 0.000 0.000 0.946 4 G HN -0.041 8.249 8.290 0.000 0.000 0.481 5 S N 1.268 116.968 115.700 0.000 0.000 2.416 5 S HA 0.152 4.623 4.470 0.001 0.000 0.287 5 S C -0.589 174.011 174.600 0.000 0.000 1.139 5 S CA 0.301 58.502 58.200 0.000 0.000 1.058 5 S CB 0.237 63.438 63.200 0.000 0.000 0.967 5 S HN -0.013 8.297 8.310 0.000 0.000 0.495 6 S N 4.152 119.852 115.700 0.000 0.000 2.542 6 S HA 0.306 4.777 4.470 0.000 0.000 0.293 6 S C -0.875 173.725 174.600 0.000 0.000 1.089 6 S CA 0.020 58.221 58.200 0.000 0.000 0.961 6 S CB 1.461 64.661 63.200 0.000 0.000 1.062 6 S HN 0.279 8.589 8.310 0.000 0.000 0.483 7 G N 2.554 111.355 108.800 0.000 0.000 2.450 7 G HA2 -0.095 3.865 3.960 0.000 0.000 0.273 7 G HA3 -0.095 3.865 3.960 0.000 0.000 0.273 7 G C -2.156 172.744 174.900 0.000 0.000 1.221 7 G CA 0.128 45.228 45.100 0.000 0.000 0.900 7 G HN 0.164 8.454 8.290 0.000 0.000 0.483 8 N N -1.264 117.436 118.700 0.000 0.000 2.501 8 N HA -0.206 4.534 4.740 -0.000 0.000 0.291 8 N C -1.490 174.020 175.510 -0.000 0.000 1.304 8 N CA 1.763 54.813 53.050 -0.000 0.000 0.686 8 N CB -0.400 38.087 38.487 -0.000 0.000 0.924 8 N HN 0.544 8.924 8.380 0.000 0.000 0.533 9 I N -0.358 120.212 120.570 -0.000 0.000 2.809 9 I HA 0.140 4.310 4.170 -0.000 0.000 0.301 9 I C -1.141 174.976 176.117 -0.000 0.000 1.660 9 I CA -0.797 60.503 61.300 -0.000 0.000 0.950 9 I CB 1.987 39.987 38.000 -0.000 0.000 1.388 9 I HN -0.052 8.157 8.210 -0.000 0.000 0.569 10 M N 3.326 122.926 119.600 -0.000 0.000 2.216 10 M HA -0.090 4.390 4.480 -0.001 0.000 0.317 10 M C -1.739 174.561 176.300 -0.001 0.000 1.015 10 M CA 1.310 56.609 55.300 -0.001 0.000 1.045 10 M CB 0.457 33.056 32.600 -0.001 0.000 1.538 10 M HN -0.006 8.284 8.290 -0.000 0.000 0.440 11 L N 3.556 124.778 121.223 -0.001 0.000 2.476 11 L HA 0.233 4.573 4.340 -0.001 0.000 0.269 11 L C -1.179 175.690 176.870 -0.001 0.000 0.965 11 L CA -0.489 54.351 54.840 -0.001 0.000 0.845 11 L CB 1.936 43.995 42.059 -0.001 0.000 1.259 11 L HN 0.041 8.271 8.230 -0.001 0.000 0.403 12 L N 4.310 125.532 121.223 -0.001 0.000 2.305 12 L HA 0.139 4.478 4.340 -0.002 0.000 0.281 12 L C -0.113 176.756 176.870 -0.002 0.000 1.085 12 L CA 0.502 55.340 54.840 -0.002 0.000 0.813 12 L CB 0.453 42.511 42.059 -0.002 0.000 1.157 12 L HN 0.273 8.502 8.230 -0.001 0.000 0.436 13 K N 3.152 123.551 120.400 -0.003 0.000 3.084 13 K HA 0.158 4.476 4.320 -0.003 0.000 0.172 13 K C -0.993 175.605 176.600 -0.004 0.000 1.078 13 K CA -0.800 55.486 56.287 -0.003 0.000 0.875 13 K CB 0.042 32.540 32.500 -0.003 0.000 1.064 13 K HN 0.152 8.400 8.250 -0.003 0.000 0.597 14 K N 1.499 121.896 120.400 -0.004 0.000 2.355 14 K HA -0.025 4.292 4.320 -0.006 0.000 0.270 14 K C 0.174 176.770 176.600 -0.007 0.000 1.003 14 K CA -0.116 56.168 56.287 -0.005 0.000 0.957 14 K CB 0.666 33.163 32.500 -0.005 0.000 0.939 14 K HN -0.389 7.859 8.250 -0.003 0.000 0.482 15 K N 1.995 122.390 120.400 -0.009 0.000 2.219 15 K HA -0.016 4.298 4.320 -0.011 0.000 0.258 15 K C -0.132 176.461 176.600 -0.011 0.000 1.008 15 K CA 1.087 57.367 56.287 -0.012 0.000 0.928 15 K CB 0.753 33.244 32.500 -0.016 0.000 0.983 15 K HN 0.070 8.314 8.250 -0.009 0.000 0.484 16 Q N 1.215 121.008 119.800 -0.013 0.000 2.377 16 Q HA 0.312 4.647 4.340 -0.009 0.000 0.193 16 Q C -1.133 174.857 176.000 -0.016 0.000 0.986 16 Q CA 1.220 57.016 55.803 -0.011 0.000 0.851 16 Q CB 0.786 29.519 28.738 -0.008 0.000 0.986 16 Q HN 0.507 8.768 8.270 -0.014 0.000 0.559 17 A N -1.176 121.631 122.820 -0.022 0.000 2.540 17 A HA 0.355 4.655 4.320 -0.034 0.000 0.291 17 A C -1.970 175.586 177.584 -0.047 0.000 1.083 17 A CA -0.168 51.850 52.037 -0.031 0.000 0.650 17 A CB 1.131 20.117 19.000 -0.024 0.000 1.292 17 A HN -0.353 7.785 8.150 -0.020 0.000 0.435 18 R N -1.964 118.493 120.500 -0.072 0.000 2.728 18 R HA 0.228 4.505 4.340 -0.104 0.000 0.274 18 R C -1.714 174.473 176.300 -0.188 0.000 1.030 18 R CA -0.442 55.586 56.100 -0.120 0.000 0.876 18 R CB 1.092 31.317 30.300 -0.124 0.000 1.259 18 R HN 0.123 8.352 8.270 -0.068 0.000 0.468 19 C N 1.706 120.791 119.300 -0.357 0.000 2.481 19 C HA 0.364 4.616 4.460 -0.347 0.000 0.324 19 C C -1.780 172.564 174.990 -1.076 0.000 1.170 19 C CA -0.361 58.312 59.018 -0.576 0.000 1.361 19 C CB 2.328 29.776 27.740 -0.487 0.000 1.977 19 C HN 0.133 8.136 8.230 -0.379 0.000 0.459 20 Q N 4.006 123.416 119.800 -0.651 0.000 2.528 20 Q HA 0.648 4.636 4.340 -0.713 -0.076 0.289 20 Q C -2.182 173.736 176.000 -0.136 0.000 1.091 20 Q CA -1.948 53.571 55.803 -0.473 0.000 0.797 20 Q CB 3.922 32.515 28.738 -0.242 0.000 1.466 20 Q HN 0.157 8.195 8.270 -0.387 0.000 0.436 21 G N -3.037 105.780 108.800 0.028 0.000 2.694 21 G HA2 0.616 4.613 3.960 0.061 0.000 0.246 21 G HA3 0.616 4.768 3.960 0.204 -0.069 0.246 21 G C -2.686 172.243 174.900 0.048 0.000 1.205 21 G CA 0.211 45.371 45.100 0.099 0.000 0.891 21 G HN 0.318 8.608 8.290 0.001 0.000 0.515 22 V N -0.270 119.676 119.914 0.053 0.000 2.623 22 V HA 0.286 4.406 4.120 0.000 0.000 0.304 22 V C -1.078 175.032 176.094 0.027 0.000 1.054 22 V CA -1.169 61.144 62.300 0.023 0.000 0.882 22 V CB 3.858 35.697 31.823 0.026 0.000 1.002 22 V HN 0.339 8.578 8.190 0.081 0.000 0.424 23 V N 6.590 126.502 119.914 -0.004 0.000 2.400 23 V HA -0.161 4.151 4.120 0.063 -0.154 0.263 23 V C -0.083 176.054 176.094 0.073 0.000 1.026 23 V CA 1.985 64.302 62.300 0.029 0.000 1.077 23 V CB -1.779 30.034 31.823 -0.018 0.000 1.054 23 V HN 0.577 8.748 8.190 -0.030 0.000 0.477 24 C N 8.675 128.041 119.300 0.111 0.000 2.524 24 C HA -0.069 4.433 4.460 0.069 0.000 0.284 24 C C -0.372 174.687 174.990 0.115 0.000 1.346 24 C CA 0.165 59.241 59.018 0.096 0.000 1.739 24 C CB 0.806 28.598 27.740 0.086 0.000 2.119 24 C HN -0.041 8.276 8.230 0.145 0.000 0.501 25 A N 0.366 123.293 122.820 0.180 0.000 2.309 25 A HA 0.222 4.631 4.320 0.148 0.000 0.298 25 A C -1.696 175.982 177.584 0.156 0.000 1.165 25 A CA -0.206 51.950 52.037 0.198 0.000 0.821 25 A CB 0.917 20.149 19.000 0.387 0.000 1.102 25 A HN -0.749 7.537 8.150 0.228 0.000 0.500 26 M N 1.865 121.537 119.600 0.121 0.000 2.053 26 M HA 0.219 4.794 4.480 0.158 0.000 0.297 26 M C -1.049 175.287 176.300 0.060 0.000 0.921 26 M CA -0.350 55.016 55.300 0.109 0.000 0.918 26 M CB 1.191 33.840 32.600 0.081 0.000 1.499 26 M HN 0.318 8.674 8.290 0.110 0.000 0.422 27 K N 4.147 124.578 120.400 0.051 0.000 2.409 27 K HA 0.179 4.445 4.320 -0.089 0.000 0.252 27 K C -1.224 175.263 176.600 -0.188 0.000 1.036 27 K CA -1.345 54.885 56.287 -0.095 0.000 0.871 27 K CB 2.130 34.487 32.500 -0.238 0.000 1.374 27 K HN 0.054 8.402 8.250 0.163 0.000 0.459 28 E N -0.061 119.973 120.200 -0.278 0.000 2.405 28 E HA 0.064 4.167 4.350 -0.411 0.000 0.214 28 E C -1.092 175.308 176.600 -0.335 0.000 1.101 28 E CA -0.432 55.776 56.400 -0.318 0.000 1.254 28 E CB 0.094 29.664 29.700 -0.217 0.000 1.240 28 E HN 0.102 8.300 8.360 -0.270 0.000 0.439 29 A N -1.714 120.872 122.820 -0.390 0.000 1.480 29 A HA 0.062 4.267 4.320 -0.191 0.000 0.207 29 A C -2.322 175.004 177.584 -0.430 0.000 1.923 29 A CA 0.490 52.296 52.037 -0.385 0.000 1.531 29 A CB 1.306 19.996 19.000 -0.516 0.000 1.476 29 A HN -0.095 7.744 8.150 -0.361 0.095 0.317 30 F N -5.203 114.586 119.950 -0.268 0.000 2.711 30 F HA 0.635 4.559 4.527 -1.004 0.000 0.313 30 F C -1.941 173.390 175.800 -0.782 0.000 1.141 30 F CA -2.079 55.453 58.000 -0.781 0.000 0.941 30 F CB 2.042 40.507 39.000 -0.892 0.000 1.349 30 F HN -0.751 6.975 8.300 -0.956 0.000 0.464 31 G N -3.218 104.839 108.800 -1.239 0.000 2.721 31 G HA2 0.310 4.128 3.960 -0.236 0.000 0.296 31 G HA3 0.310 3.798 3.960 -0.786 0.000 0.296 31 G C -3.158 171.015 174.900 -1.211 0.000 1.383 31 G CA -0.723 43.826 45.100 -0.917 0.000 0.788 31 G HN -0.150 6.929 8.290 -2.019 0.000 0.500 32 F N -3.388 116.500 119.950 -0.104 0.000 2.588 32 F HA 0.753 5.465 4.527 0.069 -0.144 0.314 32 F C -0.906 175.032 175.800 0.230 0.000 1.069 32 F CA -1.450 56.605 58.000 0.092 0.000 0.931 32 F CB 4.857 43.885 39.000 0.047 0.000 1.260 32 F HN -0.591 7.853 8.300 0.240 0.000 0.465 33 I N -0.455 120.299 120.570 0.305 0.000 2.474 33 I HA 0.281 4.682 4.170 0.135 -0.150 0.294 33 I C -1.444 174.753 176.117 0.133 0.000 1.005 33 I CA -1.061 60.322 61.300 0.138 0.000 1.113 33 I CB 2.680 40.671 38.000 -0.015 0.000 1.289 33 I HN -0.050 8.330 8.210 0.283 0.000 0.436 34 E N 5.759 126.026 120.200 0.113 0.000 2.214 34 E HA 0.239 4.645 4.350 0.093 0.000 0.274 34 E C -1.521 175.137 176.600 0.096 0.000 0.977 34 E CA -1.604 54.852 56.400 0.093 0.000 0.827 34 E CB 2.293 32.034 29.700 0.068 0.000 1.130 34 E HN 0.481 8.789 8.360 0.100 0.113 0.394 35 R N 3.147 123.701 120.500 0.089 0.000 2.643 35 R HA 0.306 4.702 4.340 0.094 0.000 0.272 35 R C 0.906 177.237 176.300 0.052 0.000 0.995 35 R CA -0.861 55.290 56.100 0.084 0.000 1.032 35 R CB 2.570 32.928 30.300 0.098 0.000 1.126 35 R HN 0.245 8.562 8.270 0.079 0.000 0.505 36 G N 0.916 109.739 108.800 0.039 0.000 2.664 36 G HA2 -0.017 3.958 3.960 0.025 0.000 0.216 36 G HA3 -0.017 3.954 3.960 0.019 0.000 0.216 36 G C 0.219 175.132 174.900 0.022 0.000 1.243 36 G CA 0.662 45.777 45.100 0.025 0.000 0.859 36 G HN 0.290 8.604 8.290 0.039 0.000 0.574 37 D N 0.272 120.683 120.400 0.018 0.000 2.123 37 D HA -0.141 4.507 4.640 0.012 0.000 0.196 37 D C -0.645 175.668 176.300 0.020 0.000 0.992 37 D CA 1.536 55.545 54.000 0.015 0.000 0.833 37 D CB 0.096 40.902 40.800 0.010 0.000 0.954 37 D HN 0.227 8.606 8.370 0.015 0.000 0.455 38 V N -6.419 113.512 119.914 0.029 0.000 3.093 38 V HA 0.239 4.375 4.120 0.028 0.000 0.320 38 V C -0.604 175.514 176.094 0.040 0.000 1.093 38 V CA -2.750 59.571 62.300 0.035 0.000 1.016 38 V CB 2.185 34.034 31.823 0.044 0.000 1.096 38 V HN -0.645 7.557 8.190 0.032 0.007 0.452 39 V N -4.875 115.062 119.914 0.038 0.000 2.843 39 V HA 0.289 4.432 4.120 0.038 0.000 0.366 39 V C -1.040 175.080 176.094 0.042 0.000 1.283 39 V CA -1.465 60.856 62.300 0.036 0.000 1.303 39 V CB -0.503 31.334 31.823 0.023 0.000 1.418 39 V HN 0.042 8.253 8.190 0.035 0.000 0.598 40 K N 1.466 121.902 120.400 0.060 0.000 2.274 40 K HA 0.339 4.690 4.320 0.052 0.000 0.262 40 K C -0.986 175.663 176.600 0.082 0.000 0.961 40 K CA -0.909 55.418 56.287 0.067 0.000 0.833 40 K CB 0.914 33.459 32.500 0.075 0.000 1.102 40 K HN -0.616 7.610 8.250 0.069 0.065 0.436 41 E N 3.260 123.502 120.200 0.070 0.000 2.299 41 E HA 0.368 4.853 4.350 0.071 -0.092 0.260 41 E C -1.381 175.259 176.600 0.066 0.000 0.944 41 E CA -1.350 55.098 56.400 0.080 0.000 0.815 41 E CB 2.983 32.750 29.700 0.112 0.000 1.252 41 E HN 0.125 8.522 8.360 0.061 0.000 0.418 42 I N -4.854 115.742 120.570 0.044 0.000 3.191 42 I HA 0.486 4.706 4.170 0.084 0.000 0.313 42 I C -2.815 173.356 176.117 0.089 0.000 1.193 42 I CA -2.544 58.766 61.300 0.017 0.000 0.968 42 I CB 3.585 41.459 38.000 -0.211 0.000 1.262 42 I HN -0.211 8.028 8.210 0.048 0.000 0.456 43 F N 3.047 122.925 119.950 -0.121 0.000 2.388 43 F HA 0.479 4.613 4.527 -0.655 0.000 0.358 43 F C -1.616 174.043 175.800 -0.236 0.000 1.122 43 F CA -2.077 55.709 58.000 -0.358 0.000 1.056 43 F CB 2.116 40.897 39.000 -0.364 0.000 1.155 43 F HN -0.260 8.132 8.300 0.154 0.000 0.461 44 F N 6.691 126.053 119.950 -0.981 0.000 2.495 44 F HA 0.599 4.889 4.527 -0.395 0.000 0.327 44 F C -2.338 172.960 175.800 -0.836 0.000 1.103 44 F CA -2.816 54.778 58.000 -0.678 0.000 0.949 44 F CB 2.857 41.567 39.000 -0.484 0.000 1.142 44 F HN -0.008 7.525 8.300 -1.278 0.000 0.457 45 H N 3.821 122.631 119.070 -0.435 0.000 2.489 45 H HA 0.271 4.530 4.556 -0.495 0.000 0.322 45 H C 0.740 176.051 175.328 -0.029 0.000 1.091 45 H CA -0.358 55.522 56.048 -0.280 0.000 1.291 45 H CB 3.145 32.910 29.762 0.005 0.000 1.436 45 H HN 0.682 8.977 8.280 0.024 0.000 0.480 46 Y N 6.642 126.918 120.300 -0.039 0.000 2.241 46 Y HA -0.409 4.342 4.550 0.335 0.000 0.286 46 Y C 0.579 176.648 175.900 0.281 0.000 1.166 46 Y CA 3.547 61.758 58.100 0.185 0.000 1.203 46 Y CB -0.189 38.307 38.460 0.060 0.000 0.977 46 Y HN -0.108 8.030 8.280 -0.236 0.000 0.529 47 S N -3.191 112.781 115.700 0.453 0.000 2.402 47 S HA -0.312 4.313 4.470 0.258 0.000 0.233 47 S C 1.227 175.963 174.600 0.226 0.000 1.030 47 S CA 2.509 60.893 58.200 0.307 0.000 1.003 47 S CB 0.208 63.563 63.200 0.258 0.000 0.813 47 S HN -0.529 8.118 8.310 0.606 0.027 0.477 48 E N -1.313 119.037 120.200 0.250 0.000 2.250 48 E HA -0.057 4.374 4.350 0.135 0.000 0.192 48 E C 0.656 177.388 176.600 0.220 0.000 0.986 48 E CA 0.299 56.813 56.400 0.189 0.000 0.849 48 E CB 0.504 30.307 29.700 0.172 0.000 0.797 48 E HN -0.584 7.822 8.360 0.302 0.135 0.482 49 F N 2.033 122.058 119.950 0.126 0.000 2.593 49 F HA -0.277 4.395 4.527 0.041 -0.120 0.393 49 F C -0.224 175.628 175.800 0.087 0.000 1.037 49 F CA 0.433 58.490 58.000 0.094 0.000 1.195 49 F CB 0.210 39.292 39.000 0.136 0.000 1.034 49 F HN -0.774 7.676 8.300 0.434 0.110 0.552 50 K N 9.861 130.048 120.400 -0.356 0.000 2.385 50 K HA 0.302 4.406 4.320 -0.361 0.000 0.229 50 K C -0.921 175.265 176.600 -0.690 0.000 1.089 50 K CA -1.560 54.474 56.287 -0.422 0.000 1.060 50 K CB -1.793 30.615 32.500 -0.154 0.000 1.698 50 K HN 0.638 8.855 8.250 -0.054 0.000 0.469 51 G N 0.647 108.768 108.800 -1.131 0.000 2.827 51 G HA2 0.087 3.820 3.960 -0.378 0.000 0.202 51 G HA3 0.087 3.519 3.960 -0.881 0.000 0.202 51 G C -2.244 172.420 174.900 -0.394 0.000 1.185 51 G CA 0.153 44.800 45.100 -0.754 0.000 0.920 51 G HN -0.695 6.867 8.290 -1.214 0.000 0.550 52 D N 1.331 121.685 120.400 -0.076 0.000 2.477 52 D HA 0.268 4.904 4.640 -0.007 0.000 0.239 52 D C -0.508 175.926 176.300 0.225 0.000 1.102 52 D CA -0.239 53.795 54.000 0.058 0.000 0.901 52 D CB -0.631 40.208 40.800 0.065 0.000 1.026 52 D HN 0.144 8.557 8.370 0.072 0.000 0.515 53 L N 1.994 123.344 121.223 0.212 0.000 2.362 53 L HA -0.306 4.300 4.340 0.444 0.000 0.219 53 L C 0.623 177.553 176.870 0.100 0.000 1.134 53 L CA 2.019 57.009 54.840 0.250 0.000 0.807 53 L CB 0.323 42.479 42.059 0.162 0.000 0.927 53 L HN 0.290 8.581 8.230 0.101 0.000 0.447 54 E N -3.456 116.786 120.200 0.071 0.000 2.112 54 E HA -0.158 4.198 4.350 0.011 0.000 0.190 54 E C 0.339 176.965 176.600 0.043 0.000 0.979 54 E CA 1.220 57.640 56.400 0.034 0.000 0.814 54 E CB 0.012 29.725 29.700 0.021 0.000 0.762 54 E HN 0.163 8.509 8.360 0.075 0.059 0.460 55 T N -1.629 112.967 114.554 0.071 0.000 3.150 55 T HA 0.180 4.560 4.350 0.050 0.000 0.383 55 T C -1.098 173.663 174.700 0.103 0.000 1.313 55 T CA -0.918 61.222 62.100 0.067 0.000 1.235 55 T CB 0.687 69.584 68.868 0.050 0.000 1.088 55 T HN -0.624 7.670 8.240 0.090 0.000 0.556 56 L N 6.295 127.580 121.223 0.103 0.000 2.529 56 L HA 0.320 4.726 4.340 0.111 0.000 0.258 56 L C -1.922 174.993 176.870 0.076 0.000 1.032 56 L CA 0.367 55.276 54.840 0.116 0.000 0.899 56 L CB 1.070 43.239 42.059 0.185 0.000 1.174 56 L HN 0.118 8.396 8.230 0.080 0.000 0.458 57 Q N 4.066 123.899 119.800 0.054 0.000 2.791 57 Q HA 0.308 4.722 4.340 0.042 -0.049 0.280 57 Q C -2.090 173.928 176.000 0.030 0.000 0.928 57 Q CA -1.719 54.108 55.803 0.041 0.000 0.819 57 Q CB -0.975 27.785 28.738 0.036 0.000 1.552 57 Q HN -0.342 7.960 8.270 0.053 0.000 0.410 58 P HA 0.002 4.440 4.420 0.031 0.000 0.216 58 P C -0.787 176.533 177.300 0.033 0.000 1.153 58 P CA 0.704 63.821 63.100 0.029 0.000 0.844 58 P CB 0.661 32.375 31.700 0.023 0.000 0.787 59 G N -1.763 107.052 108.800 0.025 0.000 4.341 59 G HA2 -0.036 3.944 3.960 0.020 0.000 0.251 59 G HA3 -0.036 4.061 3.960 0.024 -0.123 0.251 59 G C -2.357 172.547 174.900 0.005 0.000 1.036 59 G CA -0.317 44.795 45.100 0.019 0.000 0.708 59 G HN -0.530 7.773 8.290 0.022 0.000 0.510 60 D N 0.788 121.191 120.400 0.005 0.000 2.525 60 D HA -0.197 4.448 4.640 0.009 0.000 0.235 60 D C -0.102 176.189 176.300 -0.015 0.000 1.137 60 D CA 1.545 55.548 54.000 0.005 0.000 0.868 60 D CB 1.100 41.916 40.800 0.026 0.000 1.180 60 D HN -0.339 8.039 8.370 0.014 0.000 0.465 61 D N 3.491 123.885 120.400 -0.010 0.000 2.525 61 D HA 0.009 4.784 4.640 -0.021 -0.148 0.235 61 D C -0.221 176.061 176.300 -0.030 0.000 1.137 61 D CA 1.576 55.564 54.000 -0.020 0.000 0.868 61 D CB 0.116 40.906 40.800 -0.016 0.000 1.180 61 D HN 0.118 8.487 8.370 -0.002 0.000 0.465 62 V N -5.050 114.833 119.914 -0.050 0.000 3.078 62 V HA 0.535 4.717 4.120 -0.021 -0.074 0.311 62 V C -1.890 174.174 176.094 -0.049 0.000 1.138 62 V CA -2.799 59.467 62.300 -0.058 0.000 1.007 62 V CB 3.889 35.603 31.823 -0.181 0.000 1.045 62 V HN -0.298 7.866 8.190 -0.042 0.000 0.432 63 E N 0.372 120.547 120.200 -0.043 0.000 2.281 63 E HA 0.618 4.876 4.350 -0.316 -0.097 0.262 63 E C -1.381 175.210 176.600 -0.014 0.000 0.933 63 E CA -2.269 54.044 56.400 -0.146 0.000 0.809 63 E CB 4.433 34.055 29.700 -0.129 0.000 1.242 63 E HN 0.408 8.652 8.360 -0.006 0.112 0.418 64 F N -4.339 115.576 119.950 -0.058 0.000 2.807 64 F HA 0.415 4.921 4.527 -0.035 0.000 0.316 64 F C -2.478 173.310 175.800 -0.019 0.000 1.162 64 F CA -0.927 57.046 58.000 -0.045 0.000 0.910 64 F CB 1.798 40.755 39.000 -0.071 0.000 1.314 64 F HN 0.673 8.590 8.300 -0.638 0.000 0.454 65 T N 2.522 117.249 114.554 0.289 0.000 2.864 65 T HA 0.313 4.730 4.350 0.112 0.000 0.299 65 T C -0.747 174.087 174.700 0.224 0.000 1.011 65 T CA -0.233 61.975 62.100 0.179 0.000 0.975 65 T CB 1.483 70.400 68.868 0.083 0.000 0.962 65 T HN 0.190 8.618 8.240 0.312 0.000 0.448 66 I N 5.894 126.610 120.570 0.243 0.000 2.598 66 I HA -0.165 4.103 4.170 0.163 0.000 0.284 66 I C 0.319 176.498 176.117 0.102 0.000 1.140 66 I CA -0.119 61.285 61.300 0.173 0.000 1.420 66 I CB -1.227 36.874 38.000 0.170 0.000 1.387 66 I HN 0.462 8.821 8.210 0.248 0.000 0.553 67 K N 8.660 129.108 120.400 0.080 0.000 2.380 67 K HA 0.232 4.584 4.320 0.054 0.000 0.243 67 K C -0.276 176.352 176.600 0.045 0.000 1.071 67 K CA -2.241 54.080 56.287 0.057 0.000 0.942 67 K CB 0.801 33.333 32.500 0.052 0.000 1.324 67 K HN 0.271 8.569 8.250 0.080 0.000 0.517 68 D N 1.543 121.963 120.400 0.035 0.000 3.168 68 D HA 0.026 4.683 4.640 0.028 0.000 0.255 68 D C -1.109 175.205 176.300 0.023 0.000 1.314 68 D CA -0.737 53.279 54.000 0.027 0.000 0.900 68 D CB -0.584 40.229 40.800 0.022 0.000 1.072 68 D HN 0.100 8.490 8.370 0.033 0.000 0.487 69 R N 0.198 120.713 120.500 0.026 0.000 2.484 69 R HA -0.163 4.188 4.340 0.018 0.000 0.293 69 R C -0.472 175.835 176.300 0.012 0.000 1.023 69 R CA 0.113 56.225 56.100 0.020 0.000 1.037 69 R CB 0.635 30.949 30.300 0.025 0.000 0.951 69 R HN -0.609 7.597 8.270 0.032 0.083 0.418 70 N N 3.902 122.605 118.700 0.006 0.000 2.468 70 N HA -0.102 4.639 4.740 0.003 0.000 0.265 70 N C 0.394 175.901 175.510 -0.006 0.000 1.199 70 N CA 0.900 53.951 53.050 0.001 0.000 0.928 70 N CB 0.604 39.091 38.487 -0.001 0.000 1.059 70 N HN 0.032 8.416 8.380 0.007 0.000 0.467 71 G N 4.971 113.767 108.800 -0.007 0.000 4.244 71 G HA2 -0.305 3.646 3.960 -0.015 0.000 0.222 71 G HA3 -0.305 3.641 3.960 -0.022 0.000 0.222 71 G C -0.977 173.914 174.900 -0.014 0.000 1.665 71 G CA 0.036 45.126 45.100 -0.015 0.000 1.315 71 G HN 0.449 8.737 8.290 -0.003 0.000 0.637 72 K N 1.844 122.235 120.400 -0.015 0.000 2.395 72 K HA 0.316 4.634 4.320 -0.003 0.000 0.247 72 K C -1.694 174.911 176.600 0.010 0.000 0.973 72 K CA -1.146 55.136 56.287 -0.008 0.000 0.828 72 K CB 2.937 35.420 32.500 -0.028 0.000 1.272 72 K HN -0.199 8.041 8.250 -0.018 0.000 0.439 73 E N 2.383 122.596 120.200 0.022 0.000 2.089 73 E HA 0.056 4.424 4.350 0.031 0.000 0.284 73 E C -0.981 175.639 176.600 0.035 0.000 1.023 73 E CA -0.347 56.072 56.400 0.031 0.000 0.819 73 E CB 0.195 29.916 29.700 0.034 0.000 1.076 73 E HN 0.273 8.646 8.360 0.021 0.000 0.396 74 V N -0.544 119.395 119.914 0.041 0.000 3.103 74 V HA 0.715 4.867 4.120 0.052 0.000 0.318 74 V C -1.709 174.390 176.094 0.009 0.000 1.114 74 V CA -3.449 58.882 62.300 0.052 0.000 1.020 74 V CB 3.032 34.926 31.823 0.119 0.000 1.085 74 V HN -0.106 8.109 8.190 0.042 0.000 0.446 75 A N 0.026 122.827 122.820 -0.031 0.000 2.260 75 A HA 0.362 4.688 4.320 0.011 0.000 0.314 75 A C -0.671 176.951 177.584 0.063 0.000 1.257 75 A CA -1.339 50.673 52.037 -0.041 0.000 0.871 75 A CB 1.235 20.064 19.000 -0.285 0.000 1.166 75 A HN -0.249 7.891 8.150 -0.016 0.000 0.522 76 T N 5.334 119.946 114.554 0.096 0.000 2.859 76 T HA 0.204 4.615 4.350 0.102 0.000 0.281 76 T C -0.846 173.917 174.700 0.107 0.000 1.005 76 T CA -0.502 61.656 62.100 0.098 0.000 1.025 76 T CB 1.852 70.767 68.868 0.080 0.000 0.977 76 T HN -0.105 8.201 8.240 0.111 0.000 0.458 77 D N 0.710 121.171 120.400 0.102 0.000 2.956 77 D HA -0.428 4.265 4.640 0.089 0.000 0.240 77 D C -1.313 175.052 176.300 0.109 0.000 1.141 77 D CA 0.975 55.031 54.000 0.092 0.000 0.820 77 D CB -0.641 40.199 40.800 0.065 0.000 0.988 77 D HN 0.355 8.788 8.370 0.104 0.000 0.417 78 V N -0.698 119.302 119.914 0.143 0.000 2.530 78 V HA 0.019 4.370 4.120 0.129 -0.153 0.282 78 V C -0.715 175.499 176.094 0.200 0.000 1.048 78 V CA 0.532 62.924 62.300 0.153 0.000 0.997 78 V CB 0.751 32.620 31.823 0.076 0.000 0.987 78 V HN -0.086 8.203 8.190 0.166 0.000 0.477 79 R N 4.989 125.573 120.500 0.140 0.000 2.532 79 R HA 0.497 4.903 4.340 0.111 0.000 0.297 79 R C -1.231 175.146 176.300 0.129 0.000 0.984 79 R CA -2.593 53.575 56.100 0.113 0.000 0.884 79 R CB 2.133 32.455 30.300 0.036 0.000 1.182 79 R HN -0.127 8.203 8.270 0.100 0.000 0.442 80 L N 4.895 126.240 121.223 0.204 0.000 2.492 80 L HA -0.177 4.248 4.340 0.140 0.000 0.280 80 L C -0.077 176.826 176.870 0.056 0.000 1.240 80 L CA 1.356 56.291 54.840 0.158 0.000 0.831 80 L CB 0.656 42.835 42.059 0.201 0.000 1.100 80 L HN 0.634 8.999 8.230 0.225 0.000 0.505 81 L N 2.241 123.480 121.223 0.028 0.000 2.352 81 L HA 0.374 4.711 4.340 -0.006 0.000 0.269 81 L C -1.689 175.183 176.870 0.004 0.000 1.034 81 L CA -2.580 52.261 54.840 0.001 0.000 0.806 81 L CB 0.411 42.459 42.059 -0.018 0.000 1.244 81 L HN 0.195 8.358 8.230 0.030 0.085 0.447 82 P HA 0.008 4.427 4.420 -0.003 0.000 0.272 82 P C -1.128 176.168 177.300 -0.007 0.000 1.240 82 P CA -0.822 62.274 63.100 -0.006 0.000 0.791 82 P CB 0.492 32.185 31.700 -0.012 0.000 0.978 83 Q N -0.411 119.384 119.800 -0.009 0.000 2.539 83 Q HA -0.154 4.182 4.340 -0.007 0.000 0.268 83 Q C 1.009 177.001 176.000 -0.013 0.000 1.109 83 Q CA 0.644 56.440 55.803 -0.011 0.000 0.968 83 Q CB 0.255 28.982 28.738 -0.018 0.000 1.309 83 Q HN 0.081 8.345 8.270 -0.010 0.000 0.497 84 G N 0.301 109.094 108.800 -0.012 0.000 2.630 84 G HA2 -0.091 3.862 3.960 -0.011 0.000 0.195 84 G HA3 -0.091 3.863 3.960 -0.009 0.000 0.195 84 G C -0.923 173.969 174.900 -0.014 0.000 1.493 84 G CA 0.180 45.273 45.100 -0.011 0.000 0.890 84 G HN 0.195 8.478 8.290 -0.011 0.000 0.475 85 T N 2.410 116.955 114.554 -0.014 0.000 2.765 85 T HA -0.126 4.219 4.350 -0.008 0.000 0.284 85 T C -0.413 174.272 174.700 -0.025 0.000 0.946 85 T CA 0.693 62.784 62.100 -0.014 0.000 1.185 85 T CB -0.009 68.852 68.868 -0.011 0.000 0.887 85 T HN -0.312 7.921 8.240 -0.012 0.000 0.532 86 V N 4.833 124.735 119.914 -0.020 0.000 2.811 86 V HA -0.050 4.046 4.120 -0.041 0.000 0.302 86 V C -0.739 175.324 176.094 -0.052 0.000 1.063 86 V CA 0.291 62.573 62.300 -0.031 0.000 1.088 86 V CB 0.523 32.338 31.823 -0.013 0.000 0.982 86 V HN 0.155 8.338 8.190 -0.010 0.000 0.485 87 I N 3.341 123.848 120.570 -0.106 0.000 2.493 87 I HA 0.170 4.214 4.170 -0.210 0.000 0.298 87 I C -0.150 175.833 176.117 -0.222 0.000 0.998 87 I CA -1.108 60.047 61.300 -0.241 0.000 1.137 87 I CB 0.681 38.461 38.000 -0.366 0.000 1.310 87 I HN 0.105 8.257 8.210 -0.096 0.000 0.445 88 F N 3.937 123.887 119.950 -0.001 0.000 2.587 88 F HA 0.004 4.530 4.527 -0.001 0.000 0.327 88 F C -0.776 175.024 175.800 -0.001 0.000 1.232 88 F CA 0.086 58.086 58.000 -0.001 0.000 1.353 88 F CB 0.615 39.615 39.000 -0.001 0.000 1.156 88 F HN 0.091 8.198 8.300 -0.321 0.000 0.599 89 E N 0.149 120.525 120.200 0.293 0.000 2.427 89 E HA -0.086 4.401 4.350 0.228 0.000 0.279 89 E C -1.449 175.234 176.600 0.138 0.000 1.120 89 E CA -0.021 56.485 56.400 0.178 0.000 0.869 89 E CB 1.961 31.695 29.700 0.055 0.000 1.393 89 E HN -0.254 8.285 8.360 0.299 0.000 0.443 90 D N 0.854 121.310 120.400 0.092 0.000 3.163 90 D HA 0.276 4.951 4.640 0.060 0.000 0.284 90 D C -0.881 175.443 176.300 0.039 0.000 1.368 90 D CA 0.143 54.179 54.000 0.060 0.000 0.895 90 D CB -0.524 40.307 40.800 0.051 0.000 1.061 90 D HN 0.159 8.579 8.370 0.084 0.000 0.496 91 I N 0.354 120.947 120.570 0.037 0.000 2.925 91 I HA 0.108 4.290 4.170 0.020 0.000 0.296 91 I C -0.376 175.754 176.117 0.021 0.000 1.413 91 I CA -0.360 60.954 61.300 0.024 0.000 0.932 91 I CB 0.047 38.058 38.000 0.018 0.000 1.873 91 I HN -0.507 7.662 8.210 0.047 0.069 0.619 92 S N 4.471 120.183 115.700 0.020 0.000 2.455 92 S HA 0.049 4.530 4.470 0.018 0.000 0.278 92 S C -0.204 174.402 174.600 0.011 0.000 1.216 92 S CA 0.551 58.761 58.200 0.016 0.000 1.055 92 S CB 0.293 63.502 63.200 0.014 0.000 0.939 92 S HN 0.137 8.459 8.310 0.020 0.000 0.494 93 G N 5.637 114.443 108.800 0.009 0.000 2.490 93 G HA2 0.058 4.021 3.960 0.005 0.000 0.308 93 G HA3 0.058 4.022 3.960 0.006 0.000 0.308 93 G C -2.569 172.334 174.900 0.005 0.000 1.286 93 G CA 0.166 45.270 45.100 0.006 0.000 0.825 93 G HN -0.081 8.216 8.290 0.011 0.000 0.479 94 P HA 0.104 4.524 4.420 0.001 0.000 0.223 94 P C 0.263 177.563 177.300 0.000 0.000 1.151 94 P CA 0.821 63.922 63.100 0.001 0.000 0.787 94 P CB 0.308 32.008 31.700 0.000 0.000 0.788 95 S N -1.470 114.231 115.700 0.001 0.000 3.657 95 S HA -0.278 4.192 4.470 -0.000 0.000 0.793 95 S C -0.745 173.853 174.600 -0.003 0.000 1.375 95 S CA -0.203 57.996 58.200 -0.001 0.000 1.212 95 S CB 0.500 63.700 63.200 0.000 0.000 0.468 95 S HN -0.493 7.784 8.310 0.002 0.034 0.550 96 S N 1.754 117.451 115.700 -0.005 0.000 2.603 96 S HA 0.121 4.587 4.470 -0.006 0.000 0.268 96 S C -0.283 174.313 174.600 -0.008 0.000 1.317 96 S CA 0.409 58.605 58.200 -0.007 0.000 1.012 96 S CB 0.733 63.928 63.200 -0.008 0.000 0.926 96 S HN -0.074 8.233 8.310 -0.005 0.000 0.539 97 G N 0.000 108.795 108.800 -0.009 0.000 5.446 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 97 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 97 G HN 0.000 8.285 8.290 -0.009 0.000 0.925