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 2dlk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMPC DFPGCGRIFS NRQYLNHHKK YQHIHQKSFS CPEPACGKSF DATA SEQUENCE NFKKHLKEHM KLHSDTRDYI CEFSGPSSG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 0.413 116.113 115.700 0.001 0.000 2.359 2 S HA -0.070 4.401 4.470 0.001 0.000 0.224 2 S C 0.433 175.034 174.600 0.002 0.000 1.035 2 S CA 1.392 59.592 58.200 0.001 0.000 1.018 2 S CB 0.394 63.594 63.200 0.000 0.000 0.876 2 S HN -0.105 8.205 8.310 0.000 0.000 0.448 3 S N -0.086 115.615 115.700 0.002 0.000 2.632 3 S HA 0.095 4.567 4.470 0.003 0.000 0.289 3 S C -0.566 174.036 174.600 0.003 0.000 1.115 3 S CA -0.940 57.261 58.200 0.002 0.000 0.889 3 S CB 2.133 65.334 63.200 0.001 0.000 1.116 3 S HN -0.616 7.695 8.310 0.001 0.000 0.486 4 G N -0.771 108.031 108.800 0.005 0.000 2.557 4 G HA2 0.187 4.151 3.960 0.007 0.000 0.292 4 G HA3 0.187 4.151 3.960 0.008 0.000 0.292 4 G C -1.118 173.785 174.900 0.004 0.000 1.237 4 G CA -1.004 44.100 45.100 0.006 0.000 0.978 4 G HN 0.095 8.388 8.290 0.004 0.000 0.498 5 S N -1.153 114.550 115.700 0.005 0.000 2.648 5 S HA 0.094 4.563 4.470 -0.002 0.000 0.305 5 S C 0.076 174.676 174.600 -0.000 0.000 1.094 5 S CA -0.827 57.373 58.200 0.000 0.000 0.983 5 S CB 1.151 64.350 63.200 -0.001 0.000 1.101 5 S HN 0.027 8.341 8.310 0.008 0.000 0.514 6 S N 2.540 118.236 115.700 -0.007 0.000 2.584 6 S HA 0.054 4.520 4.470 -0.006 0.000 0.270 6 S C 0.488 175.080 174.600 -0.013 0.000 1.346 6 S CA 0.974 59.167 58.200 -0.011 0.000 1.018 6 S CB 0.224 63.412 63.200 -0.019 0.000 0.899 6 S HN 0.069 8.373 8.310 -0.010 0.000 0.542 7 G N 0.854 109.648 108.800 -0.011 0.000 2.955 7 G HA2 -0.272 3.688 3.960 0.000 0.000 0.604 7 G HA3 -0.272 3.664 3.960 -0.040 0.000 0.604 7 G C -1.249 173.661 174.900 0.017 0.000 1.572 7 G CA -0.319 44.775 45.100 -0.010 0.000 1.016 7 G HN 0.171 8.456 8.290 -0.009 0.000 0.569 8 M N 1.960 121.594 119.600 0.057 0.000 2.078 8 M HA 0.462 4.985 4.480 0.070 0.000 0.320 8 M C -2.099 174.278 176.300 0.127 0.000 0.969 8 M CA -3.007 52.354 55.300 0.102 0.000 0.929 8 M CB 1.540 34.228 32.600 0.148 0.000 1.504 8 M HN -0.132 8.063 8.290 0.068 0.136 0.419 9 P HA 0.436 5.074 4.420 0.000 -0.218 0.272 9 P C -0.597 176.808 177.300 0.175 0.000 1.223 9 P CA -0.886 62.257 63.100 0.071 0.000 0.784 9 P CB 0.313 32.039 31.700 0.043 0.000 0.923 10 C N 2.587 122.022 119.300 0.225 0.000 2.639 10 C HA -0.107 4.590 4.460 0.397 0.000 0.360 10 C C 0.648 175.775 174.990 0.229 0.000 1.351 10 C CA 0.664 59.888 59.018 0.343 0.000 2.408 10 C CB 0.685 28.720 27.740 0.491 0.000 2.517 10 C HN 0.498 8.730 8.230 0.147 0.087 0.696 11 D N 1.071 121.597 120.400 0.210 0.000 2.120 11 D HA -0.042 4.629 4.640 0.050 0.000 0.202 11 D C 0.442 176.752 176.300 0.017 0.000 0.972 11 D CA 1.720 55.755 54.000 0.059 0.000 0.837 11 D CB 0.375 41.151 40.800 -0.041 0.000 0.989 11 D HN 0.317 8.857 8.370 0.282 0.000 0.469 12 F N -0.452 119.500 119.950 0.004 0.000 2.607 12 F HA -0.137 4.363 4.527 -0.046 0.000 0.374 12 F C 0.129 175.954 175.800 0.042 0.000 1.104 12 F CA -0.655 57.327 58.000 -0.030 0.000 1.296 12 F CB -0.333 38.576 39.000 -0.151 0.000 1.085 12 F HN -0.520 7.935 8.300 0.258 0.000 0.584 13 P HA -0.085 4.405 4.420 0.116 0.000 0.214 13 P C 0.445 177.843 177.300 0.163 0.000 1.162 13 P CA 1.482 64.674 63.100 0.154 0.000 0.874 13 P CB 0.378 32.149 31.700 0.118 0.000 0.784 14 G N -1.715 107.199 108.800 0.191 0.000 2.418 14 G HA2 -0.186 3.837 3.960 0.105 0.000 0.217 14 G HA3 -0.186 3.850 3.960 0.127 0.000 0.217 14 G C 1.418 176.405 174.900 0.145 0.000 1.158 14 G CA 0.702 45.886 45.100 0.139 0.000 0.771 14 G HN 0.048 8.484 8.290 0.243 0.000 0.545 15 C N 0.971 120.399 119.300 0.214 0.000 2.328 15 C HA -0.250 4.343 4.460 0.222 0.000 0.276 15 C C 1.466 176.558 174.990 0.169 0.000 1.173 15 C CA 0.615 59.786 59.018 0.254 0.000 1.774 15 C CB -0.946 27.076 27.740 0.470 0.000 2.009 15 C HN -0.358 8.032 8.230 0.266 0.000 0.436 16 G N 0.580 109.474 108.800 0.158 0.000 2.298 16 G HA2 -0.389 3.613 3.960 0.069 0.000 0.287 16 G HA3 -0.389 3.602 3.960 0.051 0.000 0.287 16 G C -1.221 173.675 174.900 -0.006 0.000 1.075 16 G CA 0.405 45.546 45.100 0.070 0.000 0.960 16 G HN -0.147 8.268 8.290 0.209 0.000 0.502 17 R N -1.540 118.951 120.500 -0.016 0.000 2.668 17 R HA 0.251 4.404 4.340 -0.312 0.000 0.279 17 R C -1.993 174.017 176.300 -0.484 0.000 0.976 17 R CA -1.112 54.813 56.100 -0.291 0.000 0.978 17 R CB 1.991 32.107 30.300 -0.308 0.000 1.133 17 R HN -0.144 8.192 8.270 0.110 0.000 0.484 18 I N -0.781 119.246 120.570 -0.904 0.000 2.619 18 I HA 0.361 4.486 4.170 -0.412 -0.203 0.292 18 I C -0.951 174.527 176.117 -1.066 0.000 1.100 18 I CA -1.195 59.681 61.300 -0.708 0.000 1.043 18 I CB 3.267 41.072 38.000 -0.325 0.000 1.239 18 I HN 0.177 7.798 8.210 -0.981 0.000 0.420 19 F N 3.795 123.708 119.950 -0.061 0.000 2.573 19 F HA 0.401 4.853 4.527 -0.126 0.000 0.316 19 F C 0.481 176.248 175.800 -0.056 0.000 1.148 19 F CA -1.217 56.737 58.000 -0.077 0.000 0.940 19 F CB 2.471 41.453 39.000 -0.029 0.000 1.214 19 F HN 0.521 8.710 8.300 0.017 0.121 0.448 20 S N 3.543 119.270 115.700 0.046 0.000 2.365 20 S HA -0.363 4.117 4.470 0.016 0.000 0.221 20 S C 0.136 174.776 174.600 0.066 0.000 1.037 20 S CA 2.432 60.643 58.200 0.019 0.000 1.060 20 S CB 0.196 63.373 63.200 -0.038 0.000 0.974 20 S HN 0.399 8.695 8.310 -0.024 0.000 0.427 21 N N 0.501 119.244 118.700 0.073 0.000 2.530 21 N HA -0.022 4.774 4.740 0.092 0.000 0.273 21 N C 0.987 176.596 175.510 0.165 0.000 1.173 21 N CA 0.120 53.245 53.050 0.125 0.000 0.967 21 N CB 0.397 38.994 38.487 0.184 0.000 1.109 21 N HN -0.221 8.166 8.380 0.012 0.000 0.453 22 R N 2.938 123.509 120.500 0.119 0.000 2.066 22 R HA -0.434 3.970 4.340 0.108 0.000 0.232 22 R C 1.846 178.193 176.300 0.077 0.000 1.131 22 R CA 4.347 60.504 56.100 0.096 0.000 0.955 22 R CB -0.128 30.212 30.300 0.068 0.000 0.851 22 R HN 0.587 8.915 8.270 0.097 0.000 0.432 23 Q N -0.672 119.174 119.800 0.076 0.000 2.118 23 Q HA -0.323 4.020 4.340 0.005 0.000 0.211 23 Q C 2.081 178.064 176.000 -0.027 0.000 0.998 23 Q CA 3.029 58.843 55.803 0.019 0.000 0.872 23 Q CB -1.068 27.669 28.738 -0.002 0.000 0.925 23 Q HN 0.441 8.763 8.270 0.087 0.000 0.414 24 Y N -1.452 118.796 120.300 -0.087 0.000 2.128 24 Y HA -0.341 4.087 4.550 -0.204 0.000 0.284 24 Y C 2.618 178.296 175.900 -0.371 0.000 1.154 24 Y CA 3.675 61.660 58.100 -0.192 0.000 1.149 24 Y CB -0.779 37.609 38.460 -0.120 0.000 0.976 24 Y HN -0.096 8.365 8.280 0.303 0.001 0.505 25 L N -0.583 120.488 121.223 -0.253 0.000 1.956 25 L HA -0.505 3.062 4.340 -1.288 0.000 0.216 25 L C 1.455 178.231 176.870 -0.156 0.000 1.073 25 L CA 3.686 58.250 54.840 -0.459 0.000 0.762 25 L CB -0.605 41.407 42.059 -0.078 0.000 0.889 25 L HN -0.526 7.610 8.230 -0.031 0.076 0.433 26 N N -2.377 116.301 118.700 -0.037 0.000 2.091 26 N HA -0.515 4.242 4.740 0.029 0.000 0.193 26 N C 1.905 177.426 175.510 0.020 0.000 1.021 26 N CA 3.425 56.480 53.050 0.009 0.000 0.862 26 N CB -0.167 38.326 38.487 0.010 0.000 1.018 26 N HN -0.366 8.000 8.380 -0.023 0.000 0.429 27 H N -0.007 118.987 119.070 -0.126 0.000 2.353 27 H HA -0.333 4.195 4.556 -0.047 0.000 0.300 27 H C 2.214 177.462 175.328 -0.134 0.000 1.090 27 H CA 3.476 59.425 56.048 -0.165 0.000 1.327 27 H CB 0.471 30.011 29.762 -0.369 0.000 1.383 27 H HN -0.406 7.809 8.280 0.024 0.080 0.508 28 H N 0.129 119.169 119.070 -0.050 0.000 2.321 28 H HA -0.323 4.256 4.556 0.039 0.000 0.300 28 H C 2.162 177.486 175.328 -0.006 0.000 1.087 28 H CA 3.820 59.819 56.048 -0.080 0.000 1.319 28 H CB 0.001 29.516 29.762 -0.412 0.000 1.379 28 H HN 0.326 8.507 8.280 -0.013 0.092 0.501 29 K N -2.139 118.181 120.400 -0.135 0.000 2.097 29 K HA -0.272 3.973 4.320 -0.123 0.000 0.205 29 K C 1.762 178.342 176.600 -0.033 0.000 1.050 29 K CA 2.831 59.099 56.287 -0.031 0.000 0.938 29 K CB -0.035 32.575 32.500 0.184 0.000 0.718 29 K HN -0.020 8.255 8.250 0.041 0.000 0.442 30 K N -3.055 117.344 120.400 -0.001 0.000 2.288 30 K HA -0.231 4.066 4.320 -0.038 0.000 0.201 30 K C 1.817 178.410 176.600 -0.012 0.000 1.048 30 K CA 2.240 58.521 56.287 -0.009 0.000 0.956 30 K CB 0.213 32.710 32.500 -0.005 0.000 0.746 30 K HN -0.374 7.885 8.250 0.016 0.000 0.461 31 Y N -1.627 118.549 120.300 -0.206 0.000 2.259 31 Y HA -0.081 4.377 4.550 -0.153 0.000 0.285 31 Y C 2.965 178.769 175.900 -0.160 0.000 1.130 31 Y CA 2.697 60.701 58.100 -0.159 0.000 1.144 31 Y CB 0.542 38.968 38.460 -0.057 0.000 1.093 31 Y HN -0.301 7.905 8.280 0.139 0.157 0.507 32 Q N -1.023 118.713 119.800 -0.106 0.000 1.993 32 Q HA -0.253 4.032 4.340 -0.092 0.000 0.202 32 Q C 2.185 178.045 176.000 -0.234 0.000 0.984 32 Q CA 2.895 58.540 55.803 -0.263 0.000 0.837 32 Q CB 0.045 28.440 28.738 -0.571 0.000 0.902 32 Q HN 0.243 8.341 8.270 -0.133 0.093 0.423 33 H N -4.327 114.610 119.070 -0.221 0.000 2.547 33 H HA 0.059 4.394 4.556 -0.368 0.000 0.274 33 H C 1.027 176.101 175.328 -0.423 0.000 1.024 33 H CA -0.504 55.325 56.048 -0.365 0.000 1.155 33 H CB -0.656 28.959 29.762 -0.247 0.000 1.344 33 H HN -0.685 7.224 8.280 -0.619 0.000 0.598 34 I N -0.923 119.586 120.570 -0.102 0.000 2.182 34 I HA -0.424 3.761 4.170 -0.102 -0.077 0.248 34 I C -0.121 175.939 176.117 -0.095 0.000 1.073 34 I CA 1.795 63.038 61.300 -0.095 0.000 1.335 34 I CB 0.096 38.040 38.000 -0.094 0.000 1.031 34 I HN -0.821 7.108 8.210 -0.079 0.234 0.420 35 H N -1.460 117.597 119.070 -0.021 0.000 2.830 35 H HA -0.116 4.416 4.556 -0.040 0.000 0.382 35 H C -1.241 174.085 175.328 -0.004 0.000 1.423 35 H CA -0.438 55.596 56.048 -0.024 0.000 1.464 35 H CB 0.043 29.786 29.762 -0.031 0.000 1.495 35 H HN -0.169 8.187 8.280 0.154 0.017 0.617 36 Q N -0.600 119.231 119.800 0.050 0.000 2.314 36 Q HA 0.002 4.293 4.340 -0.082 0.000 0.258 36 Q C -0.257 175.740 176.000 -0.005 0.000 0.954 36 Q CA -0.108 55.673 55.803 -0.035 0.000 0.890 36 Q CB 0.470 29.173 28.738 -0.058 0.000 1.210 36 Q HN -0.036 8.310 8.270 0.127 0.000 0.410 37 K N 3.632 123.982 120.400 -0.082 0.000 2.344 37 K HA -0.175 4.263 4.320 0.196 0.000 0.260 37 K C -0.186 176.287 176.600 -0.211 0.000 0.988 37 K CA 0.827 57.075 56.287 -0.066 0.000 0.909 37 K CB 0.760 33.125 32.500 -0.224 0.000 0.968 37 K HN 0.284 8.465 8.250 -0.115 0.000 0.505 38 S N -1.291 114.283 115.700 -0.209 0.000 2.661 38 S HA 0.192 4.347 4.470 -0.526 0.000 0.285 38 S C -1.354 173.007 174.600 -0.398 0.000 1.138 38 S CA -1.011 56.992 58.200 -0.327 0.000 0.855 38 S CB 2.506 65.690 63.200 -0.025 0.000 1.136 38 S HN -0.134 8.147 8.310 -0.049 0.000 0.484 39 F N 0.919 120.944 119.950 0.125 0.000 2.482 39 F HA 0.297 4.878 4.527 0.090 0.000 0.331 39 F C -0.902 174.991 175.800 0.155 0.000 1.115 39 F CA -1.077 57.005 58.000 0.137 0.000 0.955 39 F CB 2.612 41.719 39.000 0.179 0.000 1.136 39 F HN -0.123 8.162 8.300 -0.026 0.000 0.452 40 S N 2.637 118.527 115.700 0.316 0.000 2.568 40 S HA 0.437 5.129 4.470 0.165 -0.124 0.302 40 S C -0.599 174.132 174.600 0.218 0.000 1.082 40 S CA -2.315 56.009 58.200 0.206 0.000 1.009 40 S CB 1.339 64.625 63.200 0.142 0.000 1.069 40 S HN 0.008 8.511 8.310 0.320 0.000 0.500 41 C N 4.126 123.539 119.300 0.189 0.000 2.593 41 C HA 0.287 4.915 4.460 0.281 0.000 0.409 41 C C -0.559 174.514 174.990 0.139 0.000 1.304 41 C CA -2.517 56.635 59.018 0.224 0.000 2.007 41 C CB 0.267 28.176 27.740 0.280 0.000 2.614 41 C HN 0.267 8.575 8.230 0.130 0.000 0.585 42 P HA -0.021 4.431 4.420 0.053 0.000 0.239 42 P C -1.284 176.021 177.300 0.008 0.000 1.184 42 P CA 0.373 63.501 63.100 0.046 0.000 0.760 42 P CB -0.200 31.514 31.700 0.024 0.000 0.884 43 E N 0.329 120.534 120.200 0.010 0.000 2.166 43 E HA 0.307 4.633 4.350 -0.039 0.000 0.275 43 E C -1.101 175.519 176.600 0.033 0.000 0.941 43 E CA -3.777 52.611 56.400 -0.020 0.000 0.784 43 E CB 1.619 31.257 29.700 -0.104 0.000 1.115 43 E HN -0.681 7.596 8.360 0.061 0.120 0.399 44 P HA -0.147 4.295 4.420 0.036 0.000 0.215 44 P C 0.262 177.588 177.300 0.044 0.000 1.157 44 P CA 1.975 65.096 63.100 0.034 0.000 0.859 44 P CB 0.544 32.259 31.700 0.025 0.000 0.786 45 A N -1.977 120.872 122.820 0.048 0.000 1.972 45 A HA -0.181 4.168 4.320 0.048 0.000 0.219 45 A C 1.302 178.936 177.584 0.084 0.000 1.169 45 A CA 2.237 54.310 52.037 0.060 0.000 0.635 45 A CB -0.998 18.039 19.000 0.063 0.000 0.810 45 A HN 0.213 8.386 8.150 0.040 0.000 0.446 46 C N -2.377 116.994 119.300 0.119 0.000 2.489 46 C HA -0.112 4.457 4.460 0.181 0.000 0.279 46 C C 1.363 176.415 174.990 0.102 0.000 1.266 46 C CA 0.222 59.344 59.018 0.175 0.000 1.707 46 C CB -0.772 27.161 27.740 0.322 0.000 2.059 46 C HN -0.312 7.962 8.230 0.104 0.019 0.481 47 G N 0.616 109.463 108.800 0.078 0.000 2.379 47 G HA2 -0.480 3.504 3.960 0.040 0.000 0.297 47 G HA3 -0.480 3.495 3.960 0.025 0.000 0.297 47 G C -0.965 173.926 174.900 -0.015 0.000 1.004 47 G CA 0.944 46.065 45.100 0.035 0.000 0.921 47 G HN -0.128 8.215 8.290 0.089 0.000 0.511 48 K N -1.004 119.378 120.400 -0.029 0.000 2.098 48 K HA 0.132 4.310 4.320 -0.237 0.000 0.261 48 K C -1.445 174.970 176.600 -0.309 0.000 0.987 48 K CA -0.352 55.800 56.287 -0.225 0.000 0.916 48 K CB 2.274 34.592 32.500 -0.302 0.000 1.039 48 K HN -0.241 8.023 8.250 0.055 0.019 0.455 49 S N 0.036 115.387 115.700 -0.581 0.000 2.569 49 S HA 0.784 5.308 4.470 -0.144 -0.140 0.280 49 S C -1.011 173.135 174.600 -0.757 0.000 1.111 49 S CA -1.285 56.672 58.200 -0.406 0.000 0.887 49 S CB 2.969 66.073 63.200 -0.160 0.000 1.095 49 S HN -0.043 7.851 8.310 -0.693 0.000 0.476 50 F N 0.055 120.093 119.950 0.147 0.000 2.574 50 F HA 0.157 4.804 4.527 0.200 0.000 0.313 50 F C -0.530 175.459 175.800 0.315 0.000 1.130 50 F CA 0.009 58.160 58.000 0.252 0.000 0.936 50 F CB 3.662 42.851 39.000 0.314 0.000 1.219 50 F HN 0.764 9.225 8.300 0.268 0.000 0.445 51 N N 1.470 120.453 118.700 0.473 0.000 2.421 51 N HA -0.026 4.706 4.740 -0.014 0.000 0.201 51 N C -1.490 173.996 175.510 -0.039 0.000 1.198 51 N CA 0.579 53.716 53.050 0.145 0.000 0.838 51 N CB 0.524 39.042 38.487 0.052 0.000 1.011 51 N HN 0.404 9.116 8.380 0.552 0.000 0.463 52 F N -3.270 116.953 119.950 0.455 0.000 2.561 52 F HA 0.129 4.829 4.527 0.288 0.000 0.313 52 F C 0.055 176.105 175.800 0.416 0.000 1.126 52 F CA -1.412 56.785 58.000 0.329 0.000 0.918 52 F CB 3.080 42.055 39.000 -0.041 0.000 1.199 52 F HN -0.542 8.164 8.300 0.876 0.119 0.444 53 K N 5.308 126.007 120.400 0.499 0.000 2.032 53 K HA -0.453 3.457 4.320 -0.682 0.000 0.209 53 K C 1.141 177.707 176.600 -0.056 0.000 1.048 53 K CA 4.592 60.844 56.287 -0.057 0.000 0.927 53 K CB -0.227 32.223 32.500 -0.084 0.000 0.712 53 K HN 0.635 9.196 8.250 0.517 0.000 0.441 54 K N -3.235 117.181 120.400 0.027 0.000 2.103 54 K HA -0.276 4.012 4.320 -0.053 0.000 0.207 54 K C 1.694 178.278 176.600 -0.027 0.000 1.048 54 K CA 2.915 59.181 56.287 -0.034 0.000 0.930 54 K CB -0.952 31.512 32.500 -0.060 0.000 0.716 54 K HN 0.392 8.702 8.250 0.101 0.000 0.444 55 H N 0.146 119.216 119.070 0.000 0.000 2.319 55 H HA -0.267 4.370 4.556 -0.190 -0.195 0.299 55 H C 2.544 177.547 175.328 -0.542 0.000 1.092 55 H CA 2.664 58.598 56.048 -0.191 0.000 1.302 55 H CB -0.122 29.664 29.762 0.040 0.000 1.373 55 H HN -0.306 7.930 8.280 0.084 0.095 0.497 56 L N -0.793 120.288 121.223 -0.237 0.000 2.012 56 L HA -0.344 3.663 4.340 -0.555 0.000 0.210 56 L C 0.957 177.746 176.870 -0.134 0.000 1.073 56 L CA 3.496 58.186 54.840 -0.251 0.000 0.748 56 L CB -0.292 41.741 42.059 -0.044 0.000 0.891 56 L HN -0.337 7.910 8.230 0.028 0.000 0.431 57 K N -1.174 119.156 120.400 -0.116 0.000 1.991 57 K HA -0.504 3.778 4.320 -0.063 0.000 0.212 57 K C 1.856 178.415 176.600 -0.069 0.000 1.049 57 K CA 3.969 60.208 56.287 -0.080 0.000 0.932 57 K CB -0.174 32.278 32.500 -0.080 0.000 0.717 57 K HN -0.526 7.647 8.250 -0.128 0.000 0.441 58 E N -2.912 117.242 120.200 -0.076 0.000 2.085 58 E HA -0.443 3.875 4.350 -0.054 0.000 0.194 58 E C 2.430 178.982 176.600 -0.080 0.000 0.994 58 E CA 2.779 59.141 56.400 -0.064 0.000 0.801 58 E CB -0.495 29.182 29.700 -0.038 0.000 0.743 58 E HN -0.205 8.108 8.360 -0.078 0.000 0.453 59 H N 1.624 120.549 119.070 -0.241 0.000 2.319 59 H HA -0.279 4.177 4.556 -0.167 0.000 0.299 59 H C 2.493 177.777 175.328 -0.073 0.000 1.092 59 H CA 3.055 58.973 56.048 -0.217 0.000 1.302 59 H CB 0.151 29.639 29.762 -0.457 0.000 1.373 59 H HN -0.111 8.063 8.280 -0.161 0.009 0.497 60 M N -1.481 118.036 119.600 -0.138 0.000 2.106 60 M HA -0.460 4.011 4.480 -0.016 0.000 0.259 60 M C 1.975 178.212 176.300 -0.105 0.000 1.068 60 M CA 2.512 57.768 55.300 -0.073 0.000 1.100 60 M CB -1.218 31.398 32.600 0.025 0.000 1.351 60 M HN -0.083 8.206 8.290 -0.002 0.000 0.404 61 K N -1.533 118.807 120.400 -0.100 0.000 2.071 61 K HA -0.388 3.902 4.320 -0.050 0.000 0.217 61 K C 2.591 179.131 176.600 -0.101 0.000 1.054 61 K CA 2.989 59.229 56.287 -0.079 0.000 0.937 61 K CB -0.833 31.625 32.500 -0.071 0.000 0.719 61 K HN -0.623 7.481 8.250 -0.090 0.092 0.454 62 L N -2.230 118.883 121.223 -0.184 0.000 1.989 62 L HA -0.357 3.905 4.340 -0.131 0.000 0.211 62 L C 2.661 179.426 176.870 -0.175 0.000 1.071 62 L CA 3.177 57.893 54.840 -0.207 0.000 0.749 62 L CB -0.644 41.227 42.059 -0.314 0.000 0.890 62 L HN -0.659 7.437 8.230 -0.225 -0.002 0.431 63 H N -1.432 117.544 119.070 -0.158 0.000 2.353 63 H HA -0.327 4.185 4.556 -0.072 0.000 0.298 63 H C 3.008 178.301 175.328 -0.058 0.000 1.103 63 H CA 3.061 59.049 56.048 -0.100 0.000 1.293 63 H CB -0.874 28.822 29.762 -0.110 0.000 1.372 63 H HN -0.713 7.255 8.280 -0.420 0.059 0.501 64 S N -1.075 114.663 115.700 0.063 0.000 2.389 64 S HA -0.446 4.046 4.470 0.036 0.000 0.231 64 S C 0.842 175.455 174.600 0.023 0.000 1.052 64 S CA 3.195 61.413 58.200 0.030 0.000 1.053 64 S CB -0.109 63.093 63.200 0.003 0.000 0.886 64 S HN -0.069 8.260 8.310 0.040 0.004 0.456 65 D N -1.272 119.133 120.400 0.008 0.000 2.242 65 D HA -0.252 4.389 4.640 0.002 0.000 0.190 65 D C 0.460 176.772 176.300 0.021 0.000 1.012 65 D CA 2.502 56.506 54.000 0.006 0.000 0.875 65 D CB 0.136 40.932 40.800 -0.007 0.000 0.922 65 D HN -0.498 7.767 8.370 -0.008 0.101 0.448 66 T N -1.329 113.247 114.554 0.037 0.000 2.729 66 T HA 0.021 4.391 4.350 0.034 0.000 0.296 66 T C -0.576 174.148 174.700 0.040 0.000 0.928 66 T CA 0.071 62.196 62.100 0.042 0.000 1.045 66 T CB 0.279 69.181 68.868 0.057 0.000 0.902 66 T HN -0.142 8.021 8.240 0.048 0.105 0.500 67 R N 4.715 125.237 120.500 0.037 0.000 2.643 67 R HA 0.187 4.549 4.340 0.037 0.000 0.272 67 R C -1.430 174.902 176.300 0.053 0.000 0.995 67 R CA -0.032 56.093 56.100 0.042 0.000 1.032 67 R CB 1.567 31.893 30.300 0.044 0.000 1.126 67 R HN 0.172 8.463 8.270 0.035 0.000 0.505 68 D N 0.084 120.522 120.400 0.064 0.000 2.599 68 D HA 0.116 4.812 4.640 0.094 0.000 0.252 68 D C -1.655 174.725 176.300 0.134 0.000 1.232 68 D CA -0.302 53.749 54.000 0.085 0.000 0.819 68 D CB 2.307 43.138 40.800 0.051 0.000 1.401 68 D HN 0.072 8.476 8.370 0.057 0.000 0.429 69 Y N 0.510 120.802 120.300 -0.012 0.000 2.341 69 Y HA 0.158 4.695 4.550 -0.022 0.000 0.337 69 Y C 0.731 176.614 175.900 -0.028 0.000 1.014 69 Y CA -0.532 57.554 58.100 -0.023 0.000 1.111 69 Y CB 1.261 39.702 38.460 -0.031 0.000 1.194 69 Y HN 0.049 8.451 8.280 0.204 0.000 0.462 70 I N 2.501 122.846 120.570 -0.375 0.000 2.315 70 I HA -0.282 3.802 4.170 -0.143 0.000 0.251 70 I C 0.016 176.035 176.117 -0.164 0.000 1.125 70 I CA 1.332 62.479 61.300 -0.255 0.000 1.392 70 I CB 0.099 37.916 38.000 -0.306 0.000 1.065 70 I HN 0.347 8.173 8.210 -0.641 0.000 0.424 71 C N 2.192 121.393 119.300 -0.164 0.000 2.364 71 C HA 0.027 4.463 4.460 -0.040 0.000 0.356 71 C C -1.439 173.610 174.990 0.098 0.000 1.201 71 C CA -0.388 58.637 59.018 0.012 0.000 2.227 71 C CB 1.547 29.327 27.740 0.067 0.000 2.387 71 C HN -0.538 7.399 8.230 -0.452 0.022 0.546 72 E N 2.653 122.847 120.200 -0.011 0.000 2.388 72 E HA 0.068 4.397 4.350 -0.035 0.000 0.280 72 E C -0.576 175.986 176.600 -0.063 0.000 1.019 72 E CA -1.034 55.354 56.400 -0.020 0.000 0.806 72 E CB 3.403 33.132 29.700 0.049 0.000 1.246 72 E HN 0.162 8.497 8.360 -0.042 0.000 0.443 73 F N 1.717 121.692 119.950 0.041 0.000 2.128 73 F HA -0.062 4.483 4.527 0.029 0.000 0.295 73 F C 1.505 177.319 175.800 0.023 0.000 1.100 73 F CA 2.298 60.315 58.000 0.027 0.000 1.260 73 F CB 0.414 39.424 39.000 0.018 0.000 1.009 73 F HN 0.234 8.623 8.300 0.148 0.000 0.476 74 S N -0.680 115.153 115.700 0.222 0.000 2.399 74 S HA -0.168 4.372 4.470 0.117 0.000 0.235 74 S C 0.247 174.904 174.600 0.096 0.000 1.063 74 S CA 1.785 60.061 58.200 0.127 0.000 1.070 74 S CB 0.106 63.361 63.200 0.090 0.000 0.904 74 S HN -0.439 8.012 8.310 0.235 0.000 0.456 75 G N 0.035 108.883 108.800 0.081 0.000 3.114 75 G HA2 0.169 4.162 3.960 0.054 0.000 0.320 75 G HA3 0.169 4.153 3.960 0.039 0.000 0.320 75 G C -2.810 172.115 174.900 0.042 0.000 1.453 75 G CA -1.598 43.534 45.100 0.053 0.000 1.084 75 G HN -0.283 8.048 8.290 0.082 0.008 0.516 76 P HA 0.016 4.446 4.420 0.016 0.000 0.269 76 P C -0.549 176.762 177.300 0.018 0.000 1.252 76 P CA -0.699 62.424 63.100 0.038 0.000 0.780 76 P CB 0.638 32.379 31.700 0.069 0.000 0.829 77 S N 3.273 118.973 115.700 0.000 0.000 2.510 77 S HA -0.017 4.453 4.470 0.000 0.000 0.279 77 S C -0.253 174.347 174.600 -0.000 0.000 1.284 77 S CA 0.655 58.853 58.200 -0.004 0.000 1.059 77 S CB 0.602 63.792 63.200 -0.017 0.000 0.901 77 S HN 0.188 8.491 8.310 -0.012 0.000 0.491 78 S N 4.013 119.714 115.700 0.003 0.000 2.599 78 S HA 0.471 4.943 4.470 0.004 0.000 0.294 78 S C -0.551 174.050 174.600 0.001 0.000 1.094 78 S CA 0.064 58.267 58.200 0.004 0.000 0.931 78 S CB 1.286 64.492 63.200 0.010 0.000 1.093 78 S HN 0.334 8.646 8.310 0.003 0.000 0.488 79 G N 0.000 108.801 108.800 0.001 0.000 5.446 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 79 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 79 G HN 0.000 8.292 8.290 0.003 0.000 0.925