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 1bo0_1_A DATA FIRST_RESID 1 DATA SEQUENCE QPVGINTSTT ccYRFINKKI PKQRLESYRR TTSSHcPREA VIFKTKLDKE DATA SEQUENCE IcADPTQKWV QDFMKHLDKK TQTPKL 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 Q HA 0.000 4.338 4.340 -0.003 0.000 0.000 1 Q C 0.000 175.999 176.000 -0.001 0.000 0.000 1 Q CA 0.000 55.802 55.803 -0.002 0.000 0.000 1 Q CB 0.000 28.737 28.738 -0.002 0.000 0.000 2 P HA 0.258 4.678 4.420 0.001 0.000 0.323 2 P C -0.091 177.210 177.300 0.002 0.000 1.309 2 P CA -0.811 62.290 63.100 0.001 0.000 0.739 2 P CB 0.865 32.566 31.700 0.001 0.000 1.454 3 V N -6.210 113.706 119.914 0.003 0.000 3.461 3 V HA 0.078 4.201 4.120 0.004 0.000 0.267 3 V C 0.098 176.195 176.094 0.006 0.000 1.186 3 V CA 0.304 62.607 62.300 0.004 0.000 1.154 3 V CB -0.113 31.713 31.823 0.005 0.000 0.802 3 V HN -0.075 8.116 8.190 0.003 0.000 0.474 4 G N -2.254 106.549 108.800 0.005 0.000 4.474 4 G HA2 -0.103 3.861 3.960 0.007 0.000 0.202 4 G HA3 -0.103 3.863 3.960 0.009 0.000 0.202 4 G C -1.134 173.770 174.900 0.006 0.000 0.708 4 G CA 0.177 45.282 45.100 0.007 0.000 0.806 4 G HN -0.176 8.055 8.290 0.004 0.062 0.508 5 I N 2.117 122.690 120.570 0.005 0.000 2.389 5 I HA -0.159 4.014 4.170 0.005 0.000 0.295 5 I C -1.140 174.976 176.117 -0.001 0.000 1.117 5 I CA 0.031 61.333 61.300 0.003 0.000 1.317 5 I CB -1.108 36.894 38.000 0.003 0.000 1.431 5 I HN -0.310 7.903 8.210 0.004 0.000 0.521 6 N N 7.336 126.034 118.700 -0.003 0.000 2.445 6 N HA 0.095 4.830 4.740 -0.008 0.000 0.264 6 N C 0.218 175.720 175.510 -0.012 0.000 1.227 6 N CA -0.259 52.786 53.050 -0.008 0.000 0.963 6 N CB 1.301 39.781 38.487 -0.012 0.000 1.188 6 N HN -0.269 8.110 8.380 -0.001 0.000 0.491 7 T N -1.572 112.972 114.554 -0.015 0.000 3.766 7 T HA 0.249 4.589 4.350 -0.016 0.000 0.327 7 T C -1.016 173.669 174.700 -0.025 0.000 1.595 7 T CA -0.664 61.425 62.100 -0.018 0.000 1.204 7 T CB -1.592 67.266 68.868 -0.017 0.000 1.245 7 T HN 0.006 8.236 8.240 -0.016 0.000 0.875 8 S N 3.938 119.621 115.700 -0.028 0.000 2.776 8 S HA 0.454 4.898 4.470 -0.042 0.000 0.292 8 S C -0.915 173.661 174.600 -0.040 0.000 1.187 8 S CA -0.791 57.385 58.200 -0.039 0.000 0.834 8 S CB 1.247 64.419 63.200 -0.047 0.000 1.199 8 S HN -0.358 7.892 8.310 -0.023 0.047 0.514 9 T N -0.065 114.458 114.554 -0.051 0.000 2.833 9 T HA 0.386 4.710 4.350 -0.043 0.000 0.292 9 T C -1.181 173.490 174.700 -0.048 0.000 1.031 9 T CA -0.365 61.704 62.100 -0.051 0.000 0.937 9 T CB 0.462 69.293 68.868 -0.062 0.000 1.256 9 T HN 0.113 8.317 8.240 -0.061 0.000 0.551 10 T N -0.620 113.903 114.554 -0.051 0.000 2.637 10 T HA 0.044 4.370 4.350 -0.038 0.000 0.303 10 T C -0.970 173.682 174.700 -0.079 0.000 1.288 10 T CA -0.453 61.620 62.100 -0.046 0.000 1.040 10 T CB 0.766 69.622 68.868 -0.021 0.000 1.644 10 T HN 0.008 8.213 8.240 -0.058 0.000 0.480 11 c N 1.458 119.996 118.600 -0.103 0.000 2.464 11 c HA 0.182 4.634 4.570 -0.197 0.000 0.398 11 c C -0.894 173.022 174.090 -0.290 0.000 1.451 11 c CA -0.988 55.208 56.329 -0.223 0.000 1.986 11 c CB 1.561 43.891 42.510 -0.300 0.000 2.004 11 c HN 0.070 8.262 8.230 -0.063 0.000 0.530 12 c N -0.783 117.539 118.600 -0.464 0.000 2.752 12 c HA 0.261 4.689 4.570 -0.237 0.000 0.360 12 c C -1.085 172.662 174.090 -0.572 0.000 1.081 12 c CA -1.312 54.788 56.329 -0.382 0.000 1.272 12 c CB 0.724 43.099 42.510 -0.226 0.000 1.754 12 c HN 0.464 8.374 8.230 -0.534 0.000 0.483 13 Y N 0.484 120.707 120.300 -0.128 0.000 2.583 13 Y HA 0.043 4.452 4.550 -0.235 0.000 0.294 13 Y C -0.424 175.321 175.900 -0.259 0.000 1.170 13 Y CA -0.557 57.456 58.100 -0.145 0.000 1.265 13 Y CB 0.155 38.658 38.460 0.071 0.000 1.119 13 Y HN 0.424 8.746 8.280 0.070 0.000 0.522 14 R N 0.290 120.633 120.500 -0.262 0.000 2.221 14 R HA 0.107 4.489 4.340 0.070 0.000 0.327 14 R C -0.940 175.148 176.300 -0.354 0.000 1.033 14 R CA -0.666 55.350 56.100 -0.140 0.000 0.887 14 R CB 0.423 30.690 30.300 -0.055 0.000 1.057 14 R HN -0.388 7.623 8.270 -0.285 0.088 0.455 15 F N 4.171 124.181 119.950 0.099 0.000 2.361 15 F HA 0.134 4.729 4.527 0.113 0.000 0.364 15 F C -0.720 175.145 175.800 0.108 0.000 1.117 15 F CA -0.500 57.564 58.000 0.106 0.000 1.071 15 F CB 0.983 40.043 39.000 0.101 0.000 1.188 15 F HN 0.310 8.857 8.300 0.411 0.000 0.464 16 I N 5.491 126.204 120.570 0.237 0.000 2.304 16 I HA -0.025 4.246 4.170 0.170 0.000 0.291 16 I C -0.219 176.046 176.117 0.246 0.000 1.018 16 I CA -0.484 60.937 61.300 0.202 0.000 1.260 16 I CB 0.701 38.795 38.000 0.157 0.000 1.390 16 I HN 0.255 8.585 8.210 0.199 0.000 0.475 17 N N 4.974 123.774 118.700 0.167 0.000 2.295 17 N HA 0.100 4.920 4.740 0.134 0.000 0.221 17 N C -0.913 174.597 175.510 -0.000 0.000 1.129 17 N CA -0.208 52.895 53.050 0.090 0.000 0.836 17 N CB 0.257 38.769 38.487 0.041 0.000 1.040 17 N HN 0.404 8.866 8.380 0.136 0.000 0.494 18 K N -0.586 119.861 120.400 0.077 0.000 2.139 18 K HA 0.226 4.528 4.320 -0.030 0.000 0.243 18 K C -0.760 175.904 176.600 0.107 0.000 0.983 18 K CA -0.713 55.596 56.287 0.036 0.000 0.890 18 K CB 1.387 33.919 32.500 0.053 0.000 1.090 18 K HN -0.578 7.670 8.250 0.145 0.089 0.445 19 K N 0.895 121.331 120.400 0.060 0.000 2.414 19 K HA -0.048 4.486 4.320 0.356 0.000 0.272 19 K C -0.629 176.075 176.600 0.172 0.000 0.993 19 K CA 0.894 57.297 56.287 0.193 0.000 0.964 19 K CB 0.500 33.053 32.500 0.090 0.000 0.925 19 K HN 0.098 8.351 8.250 0.006 0.000 0.487 20 I N 2.990 123.635 120.570 0.125 0.000 2.437 20 I HA 0.223 4.291 4.170 -0.170 0.000 0.298 20 I C -1.747 174.184 176.117 -0.310 0.000 0.984 20 I CA -3.553 57.596 61.300 -0.253 0.000 1.214 20 I CB 1.450 39.014 38.000 -0.725 0.000 1.365 20 I HN 0.087 8.502 8.210 0.342 0.000 0.469 21 P HA 0.046 4.397 4.420 -0.115 0.000 0.267 21 P C -0.808 176.342 177.300 -0.250 0.000 1.328 21 P CA -0.529 62.464 63.100 -0.179 0.000 0.990 21 P CB -0.050 31.582 31.700 -0.113 0.000 1.168 22 K N 5.334 125.595 120.400 -0.232 0.000 2.063 22 K HA -0.463 3.627 4.320 -0.383 0.000 0.208 22 K C 2.139 178.715 176.600 -0.039 0.000 1.048 22 K CA 3.490 59.672 56.287 -0.175 0.000 0.928 22 K CB -0.229 32.307 32.500 0.059 0.000 0.713 22 K HN 0.006 8.164 8.250 -0.153 0.000 0.442 23 Q N -1.795 117.995 119.800 -0.018 0.000 2.124 23 Q HA -0.269 4.101 4.340 0.050 0.000 0.202 23 Q C 1.145 177.148 176.000 0.006 0.000 0.977 23 Q CA 2.673 58.486 55.803 0.016 0.000 0.850 23 Q CB -0.363 28.380 28.738 0.009 0.000 0.901 23 Q HN 0.418 8.662 8.270 -0.028 0.008 0.429 24 R N -4.878 115.604 120.500 -0.030 0.000 2.317 24 R HA -0.048 4.290 4.340 -0.004 0.000 0.208 24 R C -0.735 175.550 176.300 -0.025 0.000 0.914 24 R CA -0.741 55.345 56.100 -0.024 0.000 1.060 24 R CB 0.299 30.576 30.300 -0.039 0.000 1.015 24 R HN -0.711 7.420 8.270 -0.057 0.105 0.498 25 L N -0.974 120.221 121.223 -0.046 0.000 2.315 25 L HA -0.140 4.203 4.340 0.005 0.000 0.283 25 L C -0.366 176.557 176.870 0.089 0.000 1.089 25 L CA 1.023 55.856 54.840 -0.012 0.000 0.833 25 L CB -0.076 41.891 42.059 -0.153 0.000 1.170 25 L HN -0.639 7.354 8.230 -0.064 0.198 0.442 26 E N 3.373 123.637 120.200 0.108 0.000 2.364 26 E HA 0.223 4.626 4.350 0.088 0.000 0.203 26 E C -0.250 176.423 176.600 0.123 0.000 0.888 26 E CA 0.089 56.546 56.400 0.095 0.000 0.989 26 E CB 2.964 32.695 29.700 0.051 0.000 0.985 26 E HN -0.209 8.216 8.360 0.110 0.000 0.499 27 S N -3.791 112.007 115.700 0.163 0.000 2.703 27 S HA 0.236 4.821 4.470 0.192 0.000 0.273 27 S C -2.354 172.380 174.600 0.223 0.000 1.178 27 S CA -0.843 57.436 58.200 0.132 0.000 0.838 27 S CB 1.457 64.631 63.200 -0.043 0.000 1.178 27 S HN -0.543 7.868 8.310 0.169 0.000 0.494 28 Y N -4.294 115.964 120.300 -0.070 0.000 2.474 28 Y HA 0.684 5.278 4.550 -0.186 -0.156 0.326 28 Y C -2.568 173.204 175.900 -0.214 0.000 1.160 28 Y CA -1.060 56.905 58.100 -0.225 0.000 1.056 28 Y CB 3.263 41.399 38.460 -0.540 0.000 1.330 28 Y HN 0.007 7.902 8.280 -0.642 0.000 0.447 29 R N 1.241 121.640 120.500 -0.170 0.000 2.540 29 R HA 0.405 4.600 4.340 -0.242 0.000 0.287 29 R C -1.087 175.148 176.300 -0.108 0.000 0.980 29 R CA -1.610 54.387 56.100 -0.171 0.000 0.966 29 R CB 2.929 33.149 30.300 -0.133 0.000 1.106 29 R HN 0.388 8.587 8.270 -0.118 0.000 0.480 30 R N 1.854 122.302 120.500 -0.087 0.000 2.668 30 R HA 0.453 4.748 4.340 -0.075 0.000 0.279 30 R C 0.211 176.472 176.300 -0.065 0.000 0.976 30 R CA -0.924 55.139 56.100 -0.062 0.000 0.978 30 R CB 2.303 32.589 30.300 -0.023 0.000 1.133 30 R HN 0.266 8.474 8.270 -0.104 0.000 0.484 31 T N 2.638 117.153 114.554 -0.064 0.000 2.816 31 T HA 0.196 4.507 4.350 -0.065 0.000 0.282 31 T C -0.117 174.569 174.700 -0.024 0.000 0.993 31 T CA -0.123 61.943 62.100 -0.057 0.000 0.994 31 T CB 0.703 69.526 68.868 -0.076 0.000 1.025 31 T HN -0.069 8.130 8.240 -0.069 0.000 0.529 32 T N 3.354 117.908 114.554 -0.000 0.000 2.744 32 T HA 0.173 4.545 4.350 0.036 0.000 0.291 32 T C 0.583 175.323 174.700 0.066 0.000 0.957 32 T CA 0.136 62.266 62.100 0.050 0.000 1.002 32 T CB 0.486 69.411 68.868 0.097 0.000 0.919 32 T HN 0.309 8.543 8.240 -0.009 0.000 0.468 33 S N 7.622 123.350 115.700 0.046 0.000 2.382 33 S HA -0.319 4.170 4.470 0.031 0.000 0.228 33 S C 0.729 175.344 174.600 0.026 0.000 1.027 33 S CA 2.988 61.208 58.200 0.034 0.000 0.991 33 S CB 0.155 63.369 63.200 0.025 0.000 0.823 33 S HN 0.597 8.930 8.310 0.039 0.000 0.469 34 S N -0.786 114.927 115.700 0.022 0.000 2.382 34 S HA -0.144 4.277 4.470 -0.081 0.000 0.228 34 S C 0.646 175.136 174.600 -0.183 0.000 1.027 34 S CA 2.044 60.194 58.200 -0.084 0.000 0.991 34 S CB 0.127 63.267 63.200 -0.100 0.000 0.823 34 S HN -0.029 8.302 8.310 0.053 0.011 0.469 35 H N -3.262 115.809 119.070 0.001 0.000 2.520 35 H HA 0.039 4.600 4.556 0.008 0.000 0.279 35 H C -0.581 174.751 175.328 0.006 0.000 0.990 35 H CA 0.149 56.199 56.048 0.003 0.000 1.288 35 H CB 0.878 30.636 29.762 -0.005 0.000 1.446 35 H HN -0.484 7.930 8.280 0.223 0.000 0.538 36 c N 2.349 121.017 118.600 0.113 0.000 2.350 36 c HA 0.513 5.116 4.570 0.056 0.000 0.348 36 c C -1.290 172.832 174.090 0.053 0.000 1.260 36 c CA -2.973 53.389 56.329 0.054 0.000 1.966 36 c CB 0.811 43.326 42.510 0.009 0.000 2.380 36 c HN 0.422 8.614 8.230 0.120 0.110 0.535 37 P HA -0.030 4.434 4.420 0.073 0.000 0.227 37 P C -1.101 176.263 177.300 0.106 0.000 1.161 37 P CA 0.582 63.742 63.100 0.100 0.000 0.788 37 P CB 0.437 32.229 31.700 0.154 0.000 0.822 38 R N -0.498 120.056 120.500 0.090 0.000 2.476 38 R HA 0.239 4.651 4.340 0.121 0.000 0.305 38 R C -1.357 174.965 176.300 0.036 0.000 0.965 38 R CA -1.884 54.277 56.100 0.103 0.000 0.867 38 R CB 1.420 31.832 30.300 0.186 0.000 1.176 38 R HN -0.564 7.705 8.270 0.049 0.030 0.447 39 E N 4.610 124.842 120.200 0.054 0.000 2.344 39 E HA -0.123 4.227 4.350 0.000 0.000 0.270 39 E C -1.411 175.198 176.600 0.015 0.000 1.021 39 E CA 0.526 56.941 56.400 0.024 0.000 0.887 39 E CB 0.537 30.260 29.700 0.039 0.000 0.997 39 E HN 0.213 8.619 8.360 0.076 0.000 0.429 40 A N 2.404 125.199 122.820 -0.041 0.000 2.572 40 A HA 0.370 4.675 4.320 -0.026 0.000 0.295 40 A C -2.358 175.167 177.584 -0.098 0.000 1.072 40 A CA -1.080 50.913 52.037 -0.074 0.000 0.691 40 A CB 3.186 22.084 19.000 -0.171 0.000 1.291 40 A HN 0.080 8.199 8.150 -0.053 0.000 0.404 41 V N -2.560 117.282 119.914 -0.120 0.000 2.483 41 V HA 0.443 4.458 4.120 -0.174 0.000 0.295 41 V C -1.949 173.979 176.094 -0.276 0.000 1.035 41 V CA -1.777 60.389 62.300 -0.223 0.000 0.896 41 V CB 1.746 33.371 31.823 -0.329 0.000 0.986 41 V HN -0.388 7.750 8.190 -0.086 0.000 0.447 42 I N 4.270 124.672 120.570 -0.280 0.000 2.378 42 I HA 0.257 4.509 4.170 -0.111 -0.148 0.291 42 I C -1.104 174.853 176.117 -0.266 0.000 0.992 42 I CA -1.280 59.904 61.300 -0.193 0.000 1.154 42 I CB 2.061 39.992 38.000 -0.115 0.000 1.315 42 I HN 0.586 8.657 8.210 -0.232 0.000 0.448 43 F N 8.065 128.013 119.950 -0.004 0.000 2.410 43 F HA 0.213 4.910 4.527 0.119 -0.099 0.349 43 F C -0.719 175.082 175.800 0.002 0.000 1.117 43 F CA -0.716 57.294 58.000 0.017 0.000 1.104 43 F CB 1.737 40.690 39.000 -0.079 0.000 1.122 43 F HN 0.599 9.009 8.300 0.183 0.000 0.483 44 K N 4.976 125.481 120.400 0.174 0.000 2.234 44 K HA 0.298 4.653 4.320 0.058 0.000 0.277 44 K C -0.598 176.052 176.600 0.082 0.000 1.038 44 K CA -0.588 55.747 56.287 0.081 0.000 0.888 44 K CB 1.259 33.773 32.500 0.022 0.000 1.091 44 K HN 0.955 9.192 8.250 0.203 0.135 0.467 45 T N 4.842 119.426 114.554 0.051 0.000 2.936 45 T HA 0.542 5.080 4.350 0.038 -0.165 0.282 45 T C 1.344 176.055 174.700 0.018 0.000 1.003 45 T CA -1.768 60.351 62.100 0.031 0.000 1.005 45 T CB 1.824 70.702 68.868 0.016 0.000 1.097 45 T HN -0.166 8.099 8.240 0.042 0.000 0.532 46 K N 3.172 123.580 120.400 0.013 0.000 2.280 46 K HA -0.228 4.097 4.320 0.007 0.000 0.202 46 K C 0.662 177.265 176.600 0.004 0.000 1.047 46 K CA 3.202 59.493 56.287 0.008 0.000 0.942 46 K CB -0.313 32.192 32.500 0.007 0.000 0.739 46 K HN 0.552 8.809 8.250 0.013 0.000 0.457 47 L N -2.212 119.013 121.223 0.003 0.000 2.783 47 L HA 0.104 4.444 4.340 0.000 0.000 0.236 47 L C -1.137 175.734 176.870 0.001 0.000 1.225 47 L CA -0.580 54.261 54.840 0.001 0.000 1.026 47 L CB -1.098 40.961 42.059 0.001 0.000 1.314 47 L HN -0.583 7.615 8.230 0.005 0.034 0.489 48 D N -3.340 117.060 120.400 0.001 0.000 2.751 48 D HA -0.339 4.299 4.640 -0.002 0.000 0.233 48 D C -1.417 174.884 176.300 0.001 0.000 1.149 48 D CA 1.654 55.653 54.000 -0.001 0.000 0.682 48 D CB -1.965 38.832 40.800 -0.005 0.000 1.068 48 D HN -0.464 7.807 8.370 0.002 0.100 0.429 49 K N -0.756 119.648 120.400 0.007 0.000 2.292 49 K HA 0.109 4.432 4.320 0.006 0.000 0.270 49 K C -1.151 175.461 176.600 0.020 0.000 1.062 49 K CA -0.442 55.850 56.287 0.009 0.000 0.916 49 K CB 0.700 33.204 32.500 0.007 0.000 1.166 49 K HN -0.447 7.793 8.250 0.009 0.015 0.458 50 E N 5.118 125.327 120.200 0.015 0.000 2.146 50 E HA 0.656 5.301 4.350 0.045 -0.267 0.282 50 E C -0.510 176.107 176.600 0.028 0.000 0.989 50 E CA -1.039 55.375 56.400 0.024 0.000 0.799 50 E CB 1.398 31.096 29.700 -0.003 0.000 1.088 50 E HN 0.276 8.640 8.360 0.006 0.000 0.397 51 I N 4.906 125.516 120.570 0.066 0.000 2.436 51 I HA 0.237 4.424 4.170 0.029 0.000 0.289 51 I C -0.846 175.326 176.117 0.090 0.000 1.010 51 I CA -1.420 59.918 61.300 0.063 0.000 1.098 51 I CB 3.231 41.269 38.000 0.063 0.000 1.266 51 I HN 0.004 8.281 8.210 0.112 0.000 0.434 52 c N 7.636 126.246 118.600 0.017 0.000 2.601 52 c HA 0.593 5.342 4.570 -0.036 -0.200 0.409 52 c C -0.280 173.833 174.090 0.039 0.000 1.293 52 c CA -0.040 56.274 56.329 -0.026 0.000 2.101 52 c CB -0.677 41.749 42.510 -0.140 0.000 2.639 52 c HN 0.839 9.063 8.230 -0.010 0.000 0.592 53 A N 2.481 125.345 122.820 0.074 0.000 2.393 53 A HA 0.335 4.763 4.320 0.179 0.000 0.306 53 A C -2.440 175.237 177.584 0.155 0.000 1.050 53 A CA -1.516 50.624 52.037 0.171 0.000 0.724 53 A CB 3.642 22.833 19.000 0.319 0.000 1.248 53 A HN 0.712 8.870 8.150 0.013 0.000 0.424 54 D N 1.678 122.245 120.400 0.277 0.000 2.451 54 D HA -0.032 4.847 4.640 0.400 0.000 0.254 54 D C -1.392 175.082 176.300 0.290 0.000 1.204 54 D CA -1.815 52.415 54.000 0.382 0.000 0.896 54 D CB 1.347 42.459 40.800 0.519 0.000 1.136 54 D HN 0.291 8.858 8.370 0.328 0.000 0.499 55 P HA 0.213 4.707 4.420 0.123 0.000 0.266 55 P C -1.584 175.814 177.300 0.164 0.000 1.586 55 P CA -0.306 62.881 63.100 0.144 0.000 1.088 55 P CB -0.020 31.729 31.700 0.082 0.000 1.584 56 T N 3.225 117.900 114.554 0.202 0.000 3.608 56 T HA 0.058 4.485 4.350 0.128 0.000 0.293 56 T C -0.541 174.275 174.700 0.193 0.000 0.933 56 T CA 0.567 62.769 62.100 0.171 0.000 1.081 56 T CB 1.561 70.530 68.868 0.168 0.000 1.166 56 T HN -0.028 8.364 8.240 0.253 0.000 0.500 57 Q N 2.360 122.346 119.800 0.309 0.000 2.259 57 Q HA 0.121 4.587 4.340 0.210 0.000 0.246 57 Q C 0.591 176.838 176.000 0.412 0.000 0.920 57 Q CA -0.256 55.758 55.803 0.352 0.000 0.895 57 Q CB 0.881 29.845 28.738 0.377 0.000 1.220 57 Q HN 0.172 8.683 8.270 0.401 0.000 0.439 58 K N 3.778 124.342 120.400 0.273 0.000 2.209 58 K HA -0.269 4.375 4.320 0.108 -0.260 0.204 58 K C 1.955 178.664 176.600 0.181 0.000 1.048 58 K CA 3.077 59.465 56.287 0.168 0.000 0.940 58 K CB -0.278 32.282 32.500 0.099 0.000 0.729 58 K HN 0.680 9.054 8.250 0.207 0.000 0.451 59 W N -1.403 119.890 121.300 -0.012 0.000 2.305 59 W HA -0.142 4.515 4.660 -0.212 -0.124 0.308 59 W C 1.436 177.998 176.519 0.071 0.000 1.226 59 W CA 2.071 59.380 57.345 -0.060 0.000 1.253 59 W CB -1.463 28.012 29.460 0.025 0.000 1.146 59 W HN 0.098 8.651 8.180 0.669 0.029 0.507 60 V N -1.455 118.040 119.914 -0.698 0.000 2.379 60 V HA -0.302 3.705 4.120 -0.189 0.000 0.245 60 V C 1.901 177.945 176.094 -0.083 0.000 1.044 60 V CA 2.350 64.419 62.300 -0.385 0.000 1.036 60 V CB -1.230 30.323 31.823 -0.450 0.000 0.664 60 V HN -0.820 6.850 8.190 -0.849 0.010 0.453 61 Q N 1.264 121.007 119.800 -0.095 0.000 2.124 61 Q HA -0.326 3.948 4.340 -0.110 0.000 0.202 61 Q C 2.337 178.298 176.000 -0.065 0.000 0.977 61 Q CA 3.331 59.091 55.803 -0.071 0.000 0.850 61 Q CB -0.432 28.294 28.738 -0.020 0.000 0.901 61 Q HN -0.412 7.740 8.270 -0.084 0.068 0.429 62 D N 0.067 120.409 120.400 -0.096 0.000 2.117 62 D HA -0.224 4.363 4.640 -0.088 0.000 0.197 62 D C 2.324 178.531 176.300 -0.153 0.000 0.987 62 D CA 3.424 57.331 54.000 -0.155 0.000 0.829 62 D CB -0.431 40.209 40.800 -0.266 0.000 0.961 62 D HN 0.624 8.735 8.370 -0.092 0.204 0.460 63 F N 0.019 119.928 119.950 -0.068 0.000 2.171 63 F HA -0.307 4.227 4.527 0.011 0.000 0.300 63 F C 2.206 178.010 175.800 0.007 0.000 1.090 63 F CA 3.260 61.239 58.000 -0.036 0.000 1.293 63 F CB -0.375 38.526 39.000 -0.164 0.000 1.013 63 F HN -0.390 7.728 8.300 -0.151 0.092 0.486 64 M N -0.835 118.777 119.600 0.020 0.000 2.149 64 M HA -0.586 3.622 4.480 -0.453 0.000 0.261 64 M C 2.059 178.444 176.300 0.142 0.000 1.064 64 M CA 4.628 59.799 55.300 -0.214 0.000 1.102 64 M CB -0.478 31.831 32.600 -0.485 0.000 1.369 64 M HN 0.498 8.695 8.290 -0.014 0.084 0.408 65 K N -0.745 119.716 120.400 0.102 0.000 2.026 65 K HA -0.360 4.027 4.320 0.112 0.000 0.208 65 K C 2.404 179.096 176.600 0.153 0.000 1.048 65 K CA 3.561 59.917 56.287 0.115 0.000 0.929 65 K CB -0.355 32.186 32.500 0.068 0.000 0.713 65 K HN -0.519 7.753 8.250 0.049 0.007 0.439 66 H N 0.017 119.139 119.070 0.087 0.000 2.389 66 H HA -0.204 4.397 4.556 0.075 0.000 0.299 66 H C 1.833 177.251 175.328 0.149 0.000 1.081 66 H CA 2.978 59.089 56.048 0.105 0.000 1.345 66 H CB 0.509 30.342 29.762 0.118 0.000 1.393 66 H HN -0.761 7.674 8.280 0.258 0.000 0.520 67 L N -1.823 119.546 121.223 0.244 0.000 2.093 67 L HA -0.310 4.127 4.340 0.162 0.000 0.208 67 L C 1.620 178.586 176.870 0.160 0.000 1.085 67 L CA 2.811 57.797 54.840 0.243 0.000 0.755 67 L CB 0.112 42.465 42.059 0.492 0.000 0.904 67 L HN 0.370 8.620 8.230 0.345 0.186 0.435 68 D N -3.251 117.266 120.400 0.196 0.000 2.117 68 D HA -0.215 4.462 4.640 0.062 0.000 0.197 68 D C 0.900 177.209 176.300 0.015 0.000 0.987 68 D CA 2.125 56.183 54.000 0.096 0.000 0.829 68 D CB 0.216 41.089 40.800 0.122 0.000 0.961 68 D HN -0.110 8.310 8.370 0.259 0.106 0.460 69 K N -2.980 117.412 120.400 -0.014 0.000 6.999 69 K HA -0.588 3.697 4.320 -0.058 0.000 0.344 69 K C 0.749 177.335 176.600 -0.022 0.000 0.603 69 K CA 2.646 58.904 56.287 -0.048 0.000 1.181 69 K CB -0.907 31.543 32.500 -0.082 0.000 0.790 69 K HN -0.583 7.665 8.250 -0.003 0.000 0.953 70 K N 0.952 121.338 120.400 -0.024 0.000 2.322 70 K HA -0.060 4.251 4.320 -0.014 0.000 0.283 70 K C -0.733 175.858 176.600 -0.015 0.000 1.042 70 K CA 0.597 56.873 56.287 -0.018 0.000 0.958 70 K CB 0.301 32.788 32.500 -0.022 0.000 0.984 70 K HN -0.136 8.096 8.250 -0.030 0.000 0.473 71 T N 1.241 115.788 114.554 -0.010 0.000 3.606 71 T HA 0.073 4.413 4.350 -0.016 0.000 0.215 71 T C -0.371 174.324 174.700 -0.009 0.000 0.899 71 T CA 0.391 62.485 62.100 -0.009 0.000 1.057 71 T CB 1.363 70.232 68.868 0.001 0.000 1.109 71 T HN 0.129 8.364 8.240 -0.008 0.000 0.341 72 Q N 3.108 122.905 119.800 -0.004 0.000 2.259 72 Q HA 0.208 4.545 4.340 -0.005 0.000 0.249 72 Q C -0.390 175.607 176.000 -0.005 0.000 0.914 72 Q CA 0.047 55.847 55.803 -0.004 0.000 0.904 72 Q CB 1.027 29.765 28.738 -0.000 0.000 1.213 72 Q HN 0.018 8.288 8.270 -0.001 0.000 0.428 73 T N 0.627 115.178 114.554 -0.006 0.000 2.728 73 T HA 0.295 4.641 4.350 -0.006 0.000 0.296 73 T C -0.393 174.305 174.700 -0.004 0.000 0.940 73 T CA -3.441 58.656 62.100 -0.006 0.000 1.013 73 T CB 0.320 69.184 68.868 -0.007 0.000 0.912 73 T HN 0.072 8.309 8.240 -0.006 0.000 0.484 74 P HA 0.097 4.516 4.420 -0.001 0.000 0.226 74 P C -1.099 176.200 177.300 -0.002 0.000 1.783 74 P CA -0.599 62.500 63.100 -0.002 0.000 0.980 74 P CB -0.977 30.723 31.700 -0.001 0.000 1.967 75 K N 1.043 121.442 120.400 -0.003 0.000 2.237 75 K HA -0.059 4.259 4.320 -0.003 0.000 0.270 75 K C -1.073 175.526 176.600 -0.002 0.000 1.015 75 K CA 0.075 56.361 56.287 -0.003 0.000 0.949 75 K CB 0.610 33.108 32.500 -0.003 0.000 0.976 75 K HN -0.071 8.115 8.250 -0.003 0.063 0.472 76 L N 0.000 121.222 121.223 -0.002 0.000 2.949 76 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 76 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 76 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 76 L HN 0.000 8.229 8.230 -0.002 0.000 0.502