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 2dnv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGERV FAAEALLKRR IRKGRMEYLV KWKGWSQKYS TWEPEENILD DATA SEQUENCE ARLLAAFESG PSSG 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 3.937 3.960 -0.039 0.000 0.244 1 G C 0.000 174.881 174.900 -0.031 0.000 0.946 1 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 2 S N 0.815 116.499 115.700 -0.027 0.000 3.385 2 S HA -0.070 4.389 4.470 -0.018 0.000 0.613 2 S C -1.002 173.579 174.600 -0.032 0.000 0.653 2 S CA 1.715 59.901 58.200 -0.023 0.000 1.401 2 S CB -0.555 62.634 63.200 -0.018 0.000 1.031 2 S HN 1.229 9.525 8.310 -0.023 0.000 0.883 3 S N 1.181 116.859 115.700 -0.035 0.000 2.611 3 S HA 0.162 4.610 4.470 -0.037 0.000 0.270 3 S C -1.454 173.119 174.600 -0.045 0.000 1.131 3 S CA -0.156 58.018 58.200 -0.044 0.000 0.826 3 S CB 0.886 64.049 63.200 -0.061 0.000 1.095 3 S HN 0.142 8.433 8.310 -0.031 0.000 0.461 4 G N 0.833 109.606 108.800 -0.045 0.000 2.621 4 G HA2 0.093 4.036 3.960 -0.028 0.000 0.271 4 G HA3 0.093 4.032 3.960 -0.035 0.000 0.271 4 G C -0.643 174.218 174.900 -0.064 0.000 1.236 4 G CA -0.393 44.682 45.100 -0.041 0.000 0.958 4 G HN 0.035 8.299 8.290 -0.044 0.000 0.512 5 S N -0.717 114.951 115.700 -0.053 0.000 2.328 5 S HA 0.144 4.532 4.470 -0.136 0.000 0.204 5 S C -0.768 173.793 174.600 -0.066 0.000 1.475 5 S CA -0.438 57.713 58.200 -0.081 0.000 1.148 5 S CB -0.470 62.706 63.200 -0.039 0.000 1.077 5 S HN 0.012 8.304 8.310 -0.030 0.000 0.479 6 S N 4.290 119.941 115.700 -0.082 0.000 2.288 6 S HA 0.047 4.482 4.470 -0.058 0.000 0.258 6 S C 0.139 174.698 174.600 -0.067 0.000 0.919 6 S CA 0.332 58.495 58.200 -0.060 0.000 1.010 6 S CB 0.797 63.976 63.200 -0.034 0.000 1.231 6 S HN -0.044 8.206 8.310 -0.100 0.000 0.403 7 G N 6.813 115.567 108.800 -0.076 0.000 4.024 7 G HA2 -0.243 3.682 3.960 -0.057 0.000 0.206 7 G HA3 -0.243 3.681 3.960 -0.060 0.000 0.206 7 G C -0.993 173.849 174.900 -0.095 0.000 1.608 7 G CA -0.344 44.714 45.100 -0.070 0.000 1.221 7 G HN 0.114 8.354 8.290 -0.082 0.000 0.623 8 E N 3.179 123.315 120.200 -0.107 0.000 2.568 8 E HA -0.164 4.123 4.350 -0.104 0.000 0.262 8 E C -0.302 176.192 176.600 -0.177 0.000 0.961 8 E CA 0.640 56.963 56.400 -0.128 0.000 0.945 8 E CB 0.440 30.060 29.700 -0.132 0.000 0.924 8 E HN 0.187 8.489 8.360 -0.097 0.000 0.467 9 R N 3.624 124.026 120.500 -0.163 0.000 2.575 9 R HA 0.293 4.467 4.340 -0.277 0.000 0.292 9 R C -1.641 174.558 176.300 -0.167 0.000 1.246 9 R CA 0.015 55.999 56.100 -0.193 0.000 0.973 9 R CB 0.545 30.763 30.300 -0.138 0.000 1.187 9 R HN 0.231 8.423 8.270 -0.130 0.000 0.478 10 V N 4.639 124.413 119.914 -0.233 0.000 2.623 10 V HA 0.200 4.217 4.120 -0.173 0.000 0.304 10 V C -0.318 175.617 176.094 -0.266 0.000 1.054 10 V CA -0.956 61.199 62.300 -0.241 0.000 0.882 10 V CB 2.906 34.572 31.823 -0.263 0.000 1.002 10 V HN -0.026 7.979 8.190 -0.309 0.000 0.424 11 F N 4.243 124.074 119.950 -0.199 0.000 2.375 11 F HA 0.107 4.353 4.527 -0.468 0.000 0.313 11 F C -1.390 174.458 175.800 0.079 0.000 1.176 11 F CA -0.903 56.960 58.000 -0.228 0.000 1.142 11 F CB 0.464 39.340 39.000 -0.207 0.000 1.275 11 F HN -0.267 7.949 8.300 -0.140 0.000 0.544 12 A N -0.361 122.827 122.820 0.614 0.000 2.330 12 A HA 0.083 4.632 4.320 0.383 0.000 0.303 12 A C -2.195 175.752 177.584 0.606 0.000 1.150 12 A CA 0.368 52.683 52.037 0.464 0.000 0.921 12 A CB 0.180 19.280 19.000 0.167 0.000 1.462 12 A HN 0.304 9.084 8.150 1.050 0.000 0.388 13 A N 2.827 125.937 122.820 0.484 0.000 2.386 13 A HA 0.015 4.272 4.320 -0.104 0.000 0.248 13 A C -1.194 176.433 177.584 0.071 0.000 1.082 13 A CA 0.541 52.629 52.037 0.085 0.000 0.789 13 A CB 0.074 19.037 19.000 -0.061 0.000 1.025 13 A HN 0.220 8.709 8.150 0.564 0.000 0.490 14 E N 2.093 122.284 120.200 -0.016 0.000 2.399 14 E HA 0.004 4.374 4.350 0.032 0.000 0.206 14 E C -1.738 174.845 176.600 -0.029 0.000 0.812 14 E CA 0.368 56.771 56.400 0.004 0.000 1.138 14 E CB 2.076 31.789 29.700 0.020 0.000 1.140 14 E HN 0.423 8.717 8.360 -0.110 0.000 0.536 15 A N -3.342 119.435 122.820 -0.072 0.000 2.410 15 A HA 0.175 4.573 4.320 -0.042 -0.103 0.300 15 A C -2.518 175.021 177.584 -0.075 0.000 1.077 15 A CA -0.589 51.414 52.037 -0.055 0.000 0.610 15 A CB 1.504 20.483 19.000 -0.035 0.000 1.371 15 A HN -0.718 7.360 8.150 -0.120 0.000 0.510 16 L N -1.176 120.051 121.223 0.006 0.000 2.280 16 L HA 0.348 4.839 4.340 -0.020 -0.163 0.287 16 L C 0.384 177.288 176.870 0.058 0.000 1.023 16 L CA -0.383 54.506 54.840 0.082 0.000 0.819 16 L CB 0.112 42.371 42.059 0.333 0.000 1.212 16 L HN 0.054 8.308 8.230 0.040 0.000 0.420 17 L N 3.636 124.831 121.223 -0.047 0.000 2.307 17 L HA -0.041 4.271 4.340 -0.047 0.000 0.211 17 L C -0.063 176.795 176.870 -0.020 0.000 1.099 17 L CA 1.910 56.709 54.840 -0.068 0.000 0.816 17 L CB 0.572 42.550 42.059 -0.134 0.000 0.952 17 L HN 1.181 9.205 8.230 -0.133 0.127 0.455 18 K N -3.958 116.430 120.400 -0.020 0.000 2.555 18 K HA 0.199 4.643 4.320 0.207 0.000 0.279 18 K C -2.131 174.621 176.600 0.253 0.000 0.986 18 K CA -1.040 55.309 56.287 0.104 0.000 0.880 18 K CB 4.078 36.598 32.500 0.032 0.000 1.474 18 K HN -0.851 7.412 8.250 -0.090 -0.066 0.433 19 R N 2.727 123.462 120.500 0.392 0.000 2.514 19 R HA 0.491 4.950 4.340 -0.012 -0.126 0.296 19 R C -1.498 174.861 176.300 0.099 0.000 1.012 19 R CA -0.686 55.486 56.100 0.120 0.000 0.897 19 R CB 2.562 32.818 30.300 -0.075 0.000 1.184 19 R HN 0.424 8.930 8.270 0.394 0.000 0.440 20 R N 4.463 124.952 120.500 -0.018 0.000 2.846 20 R HA 0.491 4.721 4.340 -0.182 0.000 0.263 20 R C -2.311 173.804 176.300 -0.308 0.000 1.080 20 R CA -2.045 53.903 56.100 -0.254 0.000 0.961 20 R CB 4.905 34.800 30.300 -0.675 0.000 1.231 20 R HN 1.097 9.249 8.270 -0.003 0.116 0.465 21 I N -2.474 117.927 120.570 -0.281 0.000 2.730 21 I HA 0.537 4.734 4.170 -0.201 -0.148 0.298 21 I C 0.102 176.095 176.117 -0.207 0.000 1.089 21 I CA -1.096 60.077 61.300 -0.212 0.000 1.041 21 I CB 3.309 41.215 38.000 -0.155 0.000 1.235 21 I HN 0.124 8.164 8.210 -0.283 0.000 0.423 22 R N 7.672 128.079 120.500 -0.156 0.000 2.072 22 R HA -0.033 4.201 4.340 -0.177 0.000 0.214 22 R C 0.056 176.296 176.300 -0.099 0.000 1.168 22 R CA 1.139 57.157 56.100 -0.136 0.000 1.020 22 R CB 1.164 31.405 30.300 -0.099 0.000 0.914 22 R HN 0.393 8.588 8.270 -0.124 0.000 0.449 23 K N -3.426 116.930 120.400 -0.074 0.000 3.520 23 K HA 0.046 4.330 4.320 -0.061 0.000 0.163 23 K C -1.173 175.402 176.600 -0.043 0.000 1.113 23 K CA 0.213 56.466 56.287 -0.056 0.000 0.736 23 K CB 0.403 32.874 32.500 -0.048 0.000 0.884 23 K HN -0.067 8.142 8.250 -0.069 0.000 0.492 24 G N -1.053 107.720 108.800 -0.046 0.000 2.699 24 G HA2 -0.181 3.760 3.960 -0.032 0.000 0.198 24 G HA3 -0.181 3.764 3.960 -0.025 0.000 0.198 24 G C -1.078 173.804 174.900 -0.029 0.000 1.033 24 G CA -0.333 44.747 45.100 -0.032 0.000 0.728 24 G HN -0.353 7.901 8.290 -0.059 0.000 0.484 25 R N 0.655 121.137 120.500 -0.030 0.000 2.459 25 R HA 0.064 4.403 4.340 -0.001 0.000 0.281 25 R C -1.163 175.112 176.300 -0.041 0.000 1.050 25 R CA -0.791 55.300 56.100 -0.015 0.000 1.055 25 R CB 0.772 31.072 30.300 0.000 0.000 1.045 25 R HN -0.210 8.040 8.270 -0.034 0.000 0.495 26 M N 3.415 123.007 119.600 -0.013 0.000 2.055 26 M HA 0.188 4.657 4.480 -0.195 -0.107 0.347 26 M C -0.943 175.306 176.300 -0.085 0.000 1.123 26 M CA -0.551 54.685 55.300 -0.107 0.000 1.035 26 M CB 0.796 33.383 32.600 -0.022 0.000 1.484 26 M HN 0.347 8.660 8.290 0.039 0.000 0.428 27 E N 3.158 123.259 120.200 -0.165 0.000 2.191 27 E HA 0.584 5.239 4.350 0.221 -0.172 0.278 27 E C -0.973 175.641 176.600 0.024 0.000 0.972 27 E CA -1.423 55.023 56.400 0.078 0.000 0.804 27 E CB 2.467 32.283 29.700 0.193 0.000 1.110 27 E HN 0.481 8.718 8.360 -0.205 0.000 0.394 28 Y N 0.792 121.206 120.300 0.190 0.000 2.446 28 Y HA 0.372 5.168 4.550 0.203 -0.124 0.345 28 Y C -0.317 175.449 175.900 -0.223 0.000 0.984 28 Y CA -1.823 56.312 58.100 0.058 0.000 1.058 28 Y CB 3.224 41.647 38.460 -0.063 0.000 1.220 28 Y HN 0.858 9.426 8.280 0.481 0.000 0.455 29 L N 3.307 124.244 121.223 -0.477 0.000 2.617 29 L HA 0.097 4.039 4.340 -0.999 -0.201 0.282 29 L C -0.065 176.547 176.870 -0.431 0.000 1.174 29 L CA -0.177 54.191 54.840 -0.786 0.000 1.016 29 L CB -0.091 41.378 42.059 -0.984 0.000 1.337 29 L HN 0.967 8.785 8.230 -0.434 0.152 0.460 30 V N 5.284 124.913 119.914 -0.475 0.000 2.872 30 V HA -0.075 3.953 4.120 -0.408 -0.153 0.307 30 V C -0.909 174.787 176.094 -0.663 0.000 1.072 30 V CA 0.901 62.834 62.300 -0.611 0.000 1.148 30 V CB 1.850 33.094 31.823 -0.965 0.000 0.954 30 V HN -0.053 7.862 8.190 -0.457 0.000 0.490 31 K N 8.631 128.740 120.400 -0.485 0.000 2.356 31 K HA 0.199 4.354 4.320 -0.274 0.000 0.243 31 K C -1.661 174.847 176.600 -0.153 0.000 1.072 31 K CA -2.633 53.485 56.287 -0.281 0.000 1.014 31 K CB -0.835 31.581 32.500 -0.140 0.000 1.523 31 K HN -0.219 7.792 8.250 -0.398 0.000 0.455 32 W N 5.565 126.906 121.300 0.068 0.000 2.607 32 W HA -0.320 4.622 4.660 0.182 -0.172 0.336 32 W C 0.034 176.651 176.519 0.163 0.000 1.439 32 W CA -0.284 57.162 57.345 0.168 0.000 1.346 32 W CB -0.157 29.476 29.460 0.288 0.000 1.425 32 W HN -0.158 7.866 8.180 -0.260 0.000 0.565 33 K N 3.661 124.298 120.400 0.395 0.000 2.140 33 K HA -0.014 4.421 4.320 0.192 0.000 0.237 33 K C 1.789 178.570 176.600 0.302 0.000 1.045 33 K CA 0.419 56.859 56.287 0.254 0.000 0.896 33 K CB 1.400 34.001 32.500 0.168 0.000 1.122 33 K HN -0.036 8.469 8.250 0.425 0.000 0.503 34 G N 0.696 109.616 108.800 0.199 0.000 4.825 34 G HA2 -0.344 3.689 3.960 0.121 0.000 0.224 34 G HA3 -0.344 3.713 3.960 0.161 0.000 0.224 34 G C -0.692 174.370 174.900 0.271 0.000 1.356 34 G CA 0.847 46.057 45.100 0.184 0.000 0.966 34 G HN 0.375 8.751 8.290 0.145 0.000 0.690 35 W N 3.004 124.334 121.300 0.050 0.000 2.606 35 W HA 0.332 5.005 4.660 0.022 0.000 0.332 35 W C -2.100 174.458 176.519 0.066 0.000 1.052 35 W CA -2.170 55.197 57.345 0.037 0.000 1.223 35 W CB 1.001 30.470 29.460 0.015 0.000 1.383 35 W HN -0.050 8.501 8.180 0.689 0.042 0.524 36 S N 0.373 115.998 115.700 -0.126 0.000 2.256 36 S HA 0.073 4.381 4.470 -0.271 0.000 0.210 36 S C -0.667 173.674 174.600 -0.431 0.000 1.329 36 S CA -0.535 57.509 58.200 -0.260 0.000 1.267 36 S CB 1.194 64.329 63.200 -0.109 0.000 1.086 36 S HN -0.108 8.181 8.310 -0.035 0.000 0.468 37 Q N 2.577 121.862 119.800 -0.858 0.000 2.257 37 Q HA 0.097 4.149 4.340 -0.480 0.000 0.255 37 Q C -0.075 175.534 176.000 -0.651 0.000 0.920 37 Q CA 0.091 55.433 55.803 -0.767 0.000 0.927 37 Q CB 1.036 29.199 28.738 -0.959 0.000 1.229 37 Q HN -0.208 7.156 8.270 -1.510 0.000 0.433 38 K N 2.110 122.221 120.400 -0.482 0.000 2.415 38 K HA -0.330 3.635 4.320 -0.591 0.000 0.845 38 K C -0.998 175.348 176.600 -0.424 0.000 2.280 38 K CA 0.601 56.623 56.287 -0.440 0.000 1.466 38 K CB -0.302 32.077 32.500 -0.202 0.000 2.745 38 K HN 0.394 8.371 8.250 -0.455 0.000 0.172 39 Y N -1.978 118.287 120.300 -0.058 0.000 2.462 39 Y HA -0.010 4.494 4.550 -0.077 0.000 0.293 39 Y C -0.288 175.565 175.900 -0.079 0.000 1.195 39 Y CA -0.747 57.319 58.100 -0.057 0.000 1.276 39 Y CB -0.750 37.704 38.460 -0.010 0.000 1.082 39 Y HN 0.012 8.330 8.280 0.064 0.000 0.514 40 S N -3.111 112.634 115.700 0.076 0.000 3.740 40 S HA -0.331 4.331 4.470 0.320 0.000 0.637 40 S C -1.353 173.342 174.600 0.158 0.000 2.126 40 S CA 0.586 58.869 58.200 0.137 0.000 2.309 40 S CB 0.234 63.383 63.200 -0.085 0.000 0.330 40 S HN -0.274 7.947 8.310 0.017 0.099 1.786 41 T N -3.097 111.552 114.554 0.158 0.000 2.888 41 T HA 0.280 4.752 4.350 0.203 0.000 0.288 41 T C -1.877 172.792 174.700 -0.052 0.000 1.063 41 T CA -1.146 61.061 62.100 0.178 0.000 1.010 41 T CB 1.997 71.094 68.868 0.382 0.000 1.214 41 T HN 0.068 8.385 8.240 0.128 0.000 0.533 42 W N -0.203 121.159 121.300 0.103 0.000 2.298 42 W HA 0.149 4.962 4.660 0.034 -0.133 0.327 42 W C -0.170 176.390 176.519 0.068 0.000 0.988 42 W CA -1.049 56.328 57.345 0.053 0.000 1.448 42 W CB 0.683 30.154 29.460 0.019 0.000 1.243 42 W HN 0.004 8.453 8.180 0.448 0.000 0.388 43 E N 4.125 124.441 120.200 0.194 0.000 2.277 43 E HA 0.373 4.832 4.350 0.181 0.000 0.274 43 E C -2.158 174.553 176.600 0.184 0.000 1.022 43 E CA -2.459 54.038 56.400 0.162 0.000 0.853 43 E CB 0.798 30.546 29.700 0.081 0.000 1.086 43 E HN -0.351 8.055 8.360 0.077 0.000 0.397 44 P HA 0.144 4.663 4.420 0.165 0.000 0.275 44 P C 0.752 178.130 177.300 0.130 0.000 1.228 44 P CA -0.625 62.556 63.100 0.135 0.000 0.786 44 P CB 1.159 32.908 31.700 0.082 0.000 0.927 45 E N 2.985 123.291 120.200 0.176 0.000 2.171 45 E HA -0.488 3.856 4.350 -0.009 0.000 0.197 45 E C 0.321 176.924 176.600 0.005 0.000 0.997 45 E CA 3.228 59.675 56.400 0.079 0.000 0.810 45 E CB -0.209 29.571 29.700 0.133 0.000 0.738 45 E HN -0.010 8.481 8.360 0.218 0.000 0.467 46 E N -5.559 114.658 120.200 0.028 0.000 2.409 46 E HA -0.162 4.188 4.350 0.001 0.000 0.198 46 E C 0.184 176.785 176.600 0.001 0.000 1.024 46 E CA 1.825 58.231 56.400 0.010 0.000 0.861 46 E CB -0.174 29.536 29.700 0.016 0.000 0.788 46 E HN -0.010 8.366 8.360 0.050 0.014 0.521 47 N N -2.244 116.458 118.700 0.004 0.000 2.407 47 N HA -0.009 4.718 4.740 -0.023 0.000 0.182 47 N C 0.001 175.499 175.510 -0.020 0.000 1.079 47 N CA 0.491 53.533 53.050 -0.013 0.000 0.882 47 N CB 1.947 40.432 38.487 -0.003 0.000 1.106 47 N HN 0.022 8.198 8.380 0.022 0.217 0.461 48 I N 2.155 122.703 120.570 -0.037 0.000 2.818 48 I HA -0.204 3.917 4.170 -0.082 0.000 0.285 48 I C -0.027 176.054 176.117 -0.061 0.000 1.160 48 I CA 0.287 61.536 61.300 -0.086 0.000 1.370 48 I CB -2.135 35.748 38.000 -0.195 0.000 1.440 48 I HN 0.043 8.122 8.210 -0.025 0.116 0.555 49 L N 6.320 127.534 121.223 -0.015 0.000 2.612 49 L HA -0.030 4.317 4.340 0.012 0.000 0.230 49 L C -0.343 176.527 176.870 -0.001 0.000 1.140 49 L CA -0.031 54.822 54.840 0.021 0.000 0.896 49 L CB -0.592 41.526 42.059 0.098 0.000 1.065 49 L HN -0.159 8.071 8.230 -0.000 0.000 0.447 50 D N -1.964 118.410 120.400 -0.043 0.000 2.538 50 D HA 0.046 4.675 4.640 -0.018 0.000 0.234 50 D C 1.090 177.354 176.300 -0.060 0.000 1.191 50 D CA -0.223 53.749 54.000 -0.045 0.000 0.828 50 D CB -0.993 39.769 40.800 -0.063 0.000 0.981 50 D HN -0.042 8.192 8.370 -0.076 0.091 0.490 51 A N 0.929 123.716 122.820 -0.055 0.000 1.896 51 A HA -0.530 3.736 4.320 -0.091 0.000 0.220 51 A C 1.455 179.019 177.584 -0.034 0.000 1.206 51 A CA 3.621 55.624 52.037 -0.056 0.000 0.647 51 A CB -0.280 18.700 19.000 -0.034 0.000 0.828 51 A HN 0.196 8.222 8.150 -0.041 0.100 0.455 52 R N -2.410 118.080 120.500 -0.016 0.000 2.165 52 R HA -0.392 3.947 4.340 -0.003 0.000 0.254 52 R C 2.765 179.065 176.300 0.001 0.000 1.153 52 R CA 2.983 59.080 56.100 -0.005 0.000 0.971 52 R CB -0.527 29.773 30.300 -0.001 0.000 0.878 52 R HN 0.223 8.485 8.270 -0.013 0.000 0.449 53 L N -1.598 119.624 121.223 -0.001 0.000 2.072 53 L HA -0.289 4.065 4.340 0.023 0.000 0.205 53 L C 1.670 178.576 176.870 0.060 0.000 1.079 53 L CA 2.993 57.848 54.840 0.025 0.000 0.752 53 L CB -0.095 41.979 42.059 0.025 0.000 0.906 53 L HN 0.147 8.249 8.230 -0.013 0.120 0.436 54 L N -0.953 120.267 121.223 -0.005 0.000 2.089 54 L HA -0.573 3.746 4.340 -0.036 0.000 0.213 54 L C 1.959 178.851 176.870 0.036 0.000 1.079 54 L CA 3.447 58.262 54.840 -0.042 0.000 0.758 54 L CB -0.888 41.072 42.059 -0.166 0.000 0.891 54 L HN -0.056 8.065 8.230 -0.052 0.078 0.433 55 A N -2.172 120.661 122.820 0.023 0.000 1.908 55 A HA -0.374 3.961 4.320 0.026 0.000 0.218 55 A C 1.765 179.384 177.584 0.058 0.000 1.181 55 A CA 3.264 55.320 52.037 0.031 0.000 0.627 55 A CB -1.222 17.788 19.000 0.016 0.000 0.818 55 A HN 0.271 8.421 8.150 0.005 0.003 0.445 56 A N -0.745 122.114 122.820 0.064 0.000 1.840 56 A HA -0.230 4.114 4.320 0.041 0.000 0.214 56 A C 1.798 179.451 177.584 0.114 0.000 1.198 56 A CA 1.981 54.053 52.037 0.058 0.000 0.608 56 A CB -0.582 18.431 19.000 0.023 0.000 0.839 56 A HN -0.257 7.817 8.150 0.055 0.109 0.443 57 F N -0.018 119.928 119.950 -0.006 0.000 2.063 57 F HA -0.385 4.158 4.527 0.027 0.000 0.298 57 F C 1.955 177.777 175.800 0.038 0.000 1.105 57 F CA 2.899 60.912 58.000 0.021 0.000 1.215 57 F CB 0.198 39.208 39.000 0.017 0.000 0.972 57 F HN 0.372 8.703 8.300 0.242 0.114 0.483 58 E N -3.286 117.105 120.200 0.318 0.000 2.028 58 E HA -0.160 4.330 4.350 0.233 0.000 0.190 58 E C 0.154 176.831 176.600 0.128 0.000 0.984 58 E CA 0.925 57.439 56.400 0.189 0.000 0.800 58 E CB 0.767 30.525 29.700 0.096 0.000 0.758 58 E HN -0.112 8.286 8.360 0.248 0.110 0.448 59 S N -1.904 113.853 115.700 0.094 0.000 3.088 59 S HA -0.308 4.296 4.470 0.049 -0.104 0.857 59 S C -0.691 173.937 174.600 0.047 0.000 1.010 59 S CA 1.163 59.400 58.200 0.060 0.000 1.289 59 S CB -0.045 63.188 63.200 0.055 0.000 0.917 59 S HN 0.035 8.283 8.310 0.093 0.118 0.254 60 G N 3.980 112.800 108.800 0.034 0.000 2.322 60 G HA2 0.114 4.089 3.960 0.026 0.000 0.295 60 G HA3 0.114 4.090 3.960 0.028 0.000 0.295 60 G C -3.446 171.466 174.900 0.020 0.000 1.369 60 G CA -0.240 44.876 45.100 0.027 0.000 0.821 60 G HN -0.017 8.291 8.290 0.030 0.000 0.536 61 P HA 0.485 4.913 4.420 0.012 0.000 0.281 61 P C -1.338 175.969 177.300 0.012 0.000 1.286 61 P CA 0.022 63.130 63.100 0.013 0.000 0.772 61 P CB 0.134 31.840 31.700 0.011 0.000 0.862 62 S N 2.989 118.695 115.700 0.010 0.000 4.987 62 S HA -0.032 4.443 4.470 0.008 0.000 0.123 62 S C -1.055 173.549 174.600 0.008 0.000 1.018 62 S CA 0.404 58.610 58.200 0.009 0.000 1.391 62 S CB 0.614 63.820 63.200 0.010 0.000 1.576 62 S HN 0.390 8.706 8.310 0.010 0.000 0.424 63 S N 2.178 117.883 115.700 0.009 0.000 3.552 63 S HA -0.200 4.275 4.470 0.008 0.000 0.351 63 S C 0.738 175.342 174.600 0.006 0.000 0.819 63 S CA 0.935 59.140 58.200 0.007 0.000 1.345 63 S CB -0.986 62.218 63.200 0.007 0.000 1.425 63 S HN 0.022 8.339 8.310 0.011 0.000 0.546 64 G N 0.000 108.803 108.800 0.006 0.000 5.446 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 64 G CA 0.000 45.103 45.100 0.005 0.000 0.502 64 G HN 0.000 8.294 8.290 0.006 0.000 0.925