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 2kbh_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKDGYIADDR NcPYFcGRNA YcDGEcKKNR AESGYcQWAS KYGNAcWcYK DATA SEQUENCE LPDDARIMKP GRcNGG 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 V HA 0.000 4.055 4.120 -0.108 0.000 0.244 1 V C 0.000 176.006 176.094 -0.146 0.000 1.182 1 V CA 0.000 62.231 62.300 -0.115 0.000 1.235 1 V CB 0.000 31.747 31.823 -0.127 0.000 1.184 2 K N 0.133 120.424 120.400 -0.182 0.000 2.513 2 K HA 0.422 4.621 4.320 -0.201 0.000 0.251 2 K C -1.314 175.106 176.600 -0.300 0.000 0.939 2 K CA -1.040 55.124 56.287 -0.206 0.000 0.793 2 K CB 2.756 35.167 32.500 -0.150 0.000 1.241 2 K HN 0.443 8.557 8.250 -0.181 0.027 0.431 3 D N 3.790 123.970 120.400 -0.366 0.000 2.294 3 D HA 0.299 4.739 4.640 -0.562 -0.137 0.250 3 D C -0.096 175.874 176.300 -0.550 0.000 1.058 3 D CA -0.568 53.130 54.000 -0.504 0.000 0.950 3 D CB 1.372 41.867 40.800 -0.510 0.000 1.158 3 D HN 0.194 8.378 8.370 -0.311 0.000 0.453 4 G N -0.881 107.232 108.800 -1.146 0.000 2.343 4 G HA2 0.000 3.226 3.960 -1.223 0.000 0.289 4 G HA3 0.000 3.639 3.960 -0.536 0.000 0.289 4 G C -2.996 171.141 174.900 -1.271 0.000 1.295 4 G CA 0.015 44.426 45.100 -1.149 0.000 0.869 4 G HN 0.395 7.803 8.290 -1.470 0.000 0.522 5 Y N 0.814 120.793 120.300 -0.536 0.000 2.454 5 Y HA 0.299 4.650 4.550 -0.332 0.000 0.345 5 Y C 0.014 175.718 175.900 -0.325 0.000 0.970 5 Y CA -0.694 57.195 58.100 -0.352 0.000 1.204 5 Y CB 0.107 38.356 38.460 -0.352 0.000 1.122 5 Y HN 0.235 8.409 8.280 -0.177 0.000 0.514 6 I N -0.084 120.444 120.570 -0.071 0.000 2.752 6 I HA -0.065 4.046 4.170 -0.100 0.000 0.289 6 I C -1.434 174.679 176.117 -0.006 0.000 1.197 6 I CA 0.909 62.181 61.300 -0.046 0.000 1.432 6 I CB -0.360 37.632 38.000 -0.013 0.000 1.359 6 I HN -0.516 7.622 8.210 -0.120 0.000 0.571 7 A N 5.263 128.038 122.820 -0.074 0.000 2.389 7 A HA 0.675 4.916 4.320 -0.279 -0.088 0.293 7 A C -1.497 175.971 177.584 -0.193 0.000 1.186 7 A CA -1.558 50.367 52.037 -0.188 0.000 0.828 7 A CB 3.428 22.316 19.000 -0.187 0.000 1.369 7 A HN -0.409 7.698 8.150 -0.071 0.000 0.446 8 D N -3.145 117.060 120.400 -0.326 0.000 2.564 8 D HA 0.056 4.619 4.640 -0.129 0.000 0.273 8 D C 0.873 177.099 176.300 -0.122 0.000 1.192 8 D CA -1.341 52.514 54.000 -0.241 0.000 1.080 8 D CB 1.723 42.300 40.800 -0.372 0.000 1.160 8 D HN -0.012 8.132 8.370 -0.377 0.000 0.607 9 D N -1.492 118.865 120.400 -0.073 0.000 2.309 9 D HA -0.216 4.401 4.640 -0.039 0.000 0.212 9 D C 0.978 177.249 176.300 -0.048 0.000 0.968 9 D CA 2.517 56.491 54.000 -0.044 0.000 0.882 9 D CB 0.092 40.880 40.800 -0.021 0.000 0.918 9 D HN 0.394 8.728 8.370 -0.060 0.000 0.503 10 R N -2.344 118.116 120.500 -0.066 0.000 2.356 10 R HA 0.022 4.342 4.340 -0.033 0.000 0.234 10 R C -0.833 175.432 176.300 -0.058 0.000 0.929 10 R CA -1.074 54.996 56.100 -0.051 0.000 1.084 10 R CB -0.435 29.838 30.300 -0.045 0.000 1.105 10 R HN -0.406 7.972 8.270 -0.093 -0.164 0.515 11 N N -2.574 116.081 118.700 -0.074 0.000 2.735 11 N HA -0.416 4.277 4.740 -0.079 0.000 0.248 11 N C -1.725 173.733 175.510 -0.086 0.000 1.083 11 N CA 1.410 54.418 53.050 -0.069 0.000 0.703 11 N CB -1.525 36.943 38.487 -0.032 0.000 1.005 11 N HN -0.221 7.920 8.380 -0.080 0.191 0.550 12 c N -2.686 115.825 118.600 -0.148 0.000 2.719 12 c HA 0.622 5.121 4.570 -0.119 0.000 0.327 12 c C -1.978 171.907 174.090 -0.342 0.000 1.238 12 c CA -3.014 53.206 56.329 -0.183 0.000 1.727 12 c CB 2.051 44.483 42.510 -0.130 0.000 2.256 12 c HN -0.632 7.683 8.230 -0.177 -0.191 0.489 13 P HA 0.035 4.180 4.420 -0.459 0.000 0.288 13 P C -1.546 175.376 177.300 -0.630 0.000 1.291 13 P CA -0.585 62.185 63.100 -0.550 0.000 0.766 13 P CB 0.886 32.202 31.700 -0.640 0.000 1.242 14 Y N -1.655 118.401 120.300 -0.408 0.000 2.787 14 Y HA 0.206 4.658 4.550 -0.164 0.000 0.352 14 Y C -0.189 175.641 175.900 -0.116 0.000 1.027 14 Y CA -2.114 55.867 58.100 -0.199 0.000 1.219 14 Y CB 0.289 38.725 38.460 -0.040 0.000 1.110 14 Y HN 0.070 8.190 8.280 -0.266 0.000 0.614 15 F N 4.724 124.813 119.950 0.233 0.000 2.539 15 F HA -0.166 4.570 4.527 0.188 -0.096 0.393 15 F C 0.168 176.106 175.800 0.230 0.000 1.032 15 F CA 1.192 59.307 58.000 0.192 0.000 1.120 15 F CB -0.995 38.073 39.000 0.113 0.000 1.014 15 F HN 0.059 8.098 8.300 -0.436 0.000 0.546 16 c N 1.248 120.091 118.600 0.405 0.000 3.292 16 c HA 0.672 5.412 4.570 0.283 0.000 0.369 16 c C -1.148 173.206 174.090 0.440 0.000 1.664 16 c CA -1.889 54.654 56.329 0.356 0.000 1.204 16 c CB 4.065 46.794 42.510 0.365 0.000 1.978 16 c HN 0.143 8.627 8.230 0.424 0.000 0.435 17 G N -1.526 107.515 108.800 0.402 0.000 5.413 17 G HA2 0.017 4.353 3.960 0.627 0.000 0.206 17 G HA3 0.017 4.386 3.960 0.682 0.000 0.206 17 G C -1.643 173.460 174.900 0.339 0.000 0.794 17 G CA 0.404 45.829 45.100 0.541 0.000 0.751 17 G HN 0.096 8.570 8.290 0.307 0.000 0.334 18 R N 0.363 121.020 120.500 0.262 0.000 2.435 18 R HA 0.338 4.782 4.340 0.174 0.000 0.308 18 R C -0.526 175.893 176.300 0.199 0.000 0.975 18 R CA -2.168 54.052 56.100 0.199 0.000 0.867 18 R CB 1.472 31.866 30.300 0.156 0.000 1.171 18 R HN -0.811 7.634 8.270 0.291 0.000 0.470 19 N N 6.111 124.899 118.700 0.147 0.000 2.094 19 N HA -0.454 4.376 4.740 0.149 0.000 0.191 19 N C 1.244 176.830 175.510 0.126 0.000 1.023 19 N CA 4.197 57.324 53.050 0.128 0.000 0.857 19 N CB 0.189 38.727 38.487 0.084 0.000 1.013 19 N HN 0.716 9.171 8.380 0.125 0.000 0.426 20 A N -0.183 122.711 122.820 0.124 0.000 1.865 20 A HA -0.207 4.164 4.320 0.084 0.000 0.217 20 A C 1.697 179.370 177.584 0.149 0.000 1.191 20 A CA 2.870 54.977 52.037 0.116 0.000 0.623 20 A CB -1.229 17.836 19.000 0.109 0.000 0.826 20 A HN 0.138 8.354 8.150 0.119 0.005 0.444 21 Y N -0.589 119.731 120.300 0.034 0.000 2.053 21 Y HA -0.429 4.122 4.550 0.001 0.000 0.277 21 Y C 2.285 178.185 175.900 -0.001 0.000 1.159 21 Y CA 2.016 60.124 58.100 0.014 0.000 1.125 21 Y CB -0.331 38.144 38.460 0.025 0.000 0.969 21 Y HN -0.225 8.231 8.280 0.294 0.000 0.492 22 c N -1.373 117.285 118.600 0.095 0.000 2.413 22 c HA -0.320 4.194 4.570 -0.093 0.000 0.277 22 c C 2.309 176.377 174.090 -0.036 0.000 1.265 22 c CA 3.386 59.716 56.329 0.002 0.000 1.752 22 c CB -2.252 40.319 42.510 0.101 0.000 1.998 22 c HN -0.030 8.331 8.230 0.219 0.000 0.489 23 D N 0.710 121.118 120.400 0.013 0.000 2.077 23 D HA -0.303 4.345 4.640 0.013 0.000 0.193 23 D C 2.261 178.536 176.300 -0.041 0.000 0.989 23 D CA 3.831 57.834 54.000 0.005 0.000 0.831 23 D CB -0.258 40.562 40.800 0.034 0.000 0.979 23 D HN -0.043 8.253 8.370 0.057 0.108 0.449 24 G N -0.772 107.996 108.800 -0.054 0.000 2.469 24 G HA2 -0.409 3.520 3.960 -0.052 0.000 0.219 24 G HA3 -0.409 3.504 3.960 -0.078 0.000 0.219 24 G C 1.266 176.083 174.900 -0.138 0.000 1.150 24 G CA 2.105 47.157 45.100 -0.081 0.000 0.763 24 G HN -0.046 8.228 8.290 -0.027 0.000 0.561 25 E N 1.664 121.730 120.200 -0.223 0.000 2.038 25 E HA -0.330 3.856 4.350 -0.273 0.000 0.195 25 E C 2.194 178.690 176.600 -0.173 0.000 1.000 25 E CA 3.627 59.867 56.400 -0.265 0.000 0.803 25 E CB 0.050 29.518 29.700 -0.386 0.000 0.750 25 E HN -0.319 7.882 8.360 -0.250 0.009 0.448 26 c N -0.356 118.160 118.600 -0.140 0.000 2.429 26 c HA -0.261 4.233 4.570 -0.127 0.000 0.277 26 c C 2.354 176.394 174.090 -0.084 0.000 1.262 26 c CA 3.624 59.887 56.329 -0.111 0.000 1.733 26 c CB -1.662 40.793 42.510 -0.091 0.000 2.010 26 c HN -0.201 7.946 8.230 -0.137 0.000 0.483 27 K N -0.272 120.086 120.400 -0.070 0.000 2.026 27 K HA -0.302 3.994 4.320 -0.040 0.000 0.208 27 K C 3.275 179.841 176.600 -0.057 0.000 1.048 27 K CA 3.325 59.582 56.287 -0.051 0.000 0.929 27 K CB -0.173 32.304 32.500 -0.038 0.000 0.713 27 K HN -0.005 8.120 8.250 -0.073 0.081 0.439 28 K N -1.742 118.615 120.400 -0.072 0.000 2.209 28 K HA -0.226 4.063 4.320 -0.053 0.000 0.204 28 K C 1.600 178.160 176.600 -0.067 0.000 1.048 28 K CA 2.211 58.457 56.287 -0.068 0.000 0.940 28 K CB -0.507 31.944 32.500 -0.082 0.000 0.729 28 K HN 0.127 8.326 8.250 -0.086 0.000 0.451 29 N N -3.214 115.439 118.700 -0.079 0.000 2.383 29 N HA 0.014 4.713 4.740 -0.068 0.000 0.192 29 N C -1.111 174.358 175.510 -0.069 0.000 1.141 29 N CA -0.066 52.938 53.050 -0.077 0.000 0.851 29 N CB 0.378 38.809 38.487 -0.094 0.000 0.976 29 N HN -0.660 7.521 8.380 -0.090 0.145 0.465 30 R N -4.371 116.094 120.500 -0.059 0.000 3.531 30 R HA -0.445 3.921 4.340 -0.041 -0.051 0.280 30 R C -1.490 174.776 176.300 -0.056 0.000 1.130 30 R CA 1.096 57.166 56.100 -0.050 0.000 0.757 30 R CB -2.920 27.352 30.300 -0.046 0.000 1.218 30 R HN -0.205 7.818 8.270 -0.057 0.213 0.454 31 A N -3.014 119.769 122.820 -0.061 0.000 2.261 31 A HA 0.823 5.271 4.320 -0.073 -0.171 0.323 31 A C -0.501 177.066 177.584 -0.028 0.000 1.107 31 A CA -1.804 50.194 52.037 -0.064 0.000 0.883 31 A CB 2.822 21.765 19.000 -0.096 0.000 1.251 31 A HN -0.204 7.897 8.150 -0.062 0.012 0.502 32 E N -0.541 119.660 120.200 0.001 0.000 2.005 32 E HA -0.121 4.251 4.350 0.036 0.000 0.191 32 E C 0.344 176.980 176.600 0.060 0.000 0.987 32 E CA 2.396 58.829 56.400 0.055 0.000 0.814 32 E CB 1.222 31.005 29.700 0.138 0.000 0.772 32 E HN 0.144 8.495 8.360 -0.014 0.000 0.453 33 S N -4.102 111.649 115.700 0.084 0.000 2.565 33 S HA 0.116 4.610 4.470 0.041 0.000 0.269 33 S C -2.435 172.186 174.600 0.036 0.000 1.153 33 S CA -0.598 57.645 58.200 0.071 0.000 0.835 33 S CB 1.554 64.818 63.200 0.106 0.000 1.122 33 S HN -0.802 7.581 8.310 0.122 0.000 0.462 34 G N 1.035 109.842 108.800 0.012 0.000 2.690 34 G HA2 0.812 4.706 3.960 -0.284 0.000 0.291 34 G HA3 0.812 4.680 3.960 -0.134 0.012 0.291 34 G C -2.345 172.560 174.900 0.009 0.000 1.403 34 G CA -0.415 44.613 45.100 -0.120 0.000 0.864 34 G HN 0.103 8.423 8.290 0.051 0.000 0.480 35 Y N -6.609 113.774 120.300 0.137 0.000 2.592 35 Y HA 0.385 4.984 4.550 0.082 0.000 0.334 35 Y C -2.813 173.180 175.900 0.155 0.000 1.136 35 Y CA -2.324 55.837 58.100 0.103 0.000 1.042 35 Y CB 1.178 39.663 38.460 0.042 0.000 1.325 35 Y HN 0.074 8.057 8.280 -0.494 0.000 0.457 36 c N 2.355 121.154 118.600 0.331 0.000 2.347 36 c HA 0.636 5.637 4.570 0.368 -0.210 0.353 36 c C -0.286 173.934 174.090 0.218 0.000 1.273 36 c CA -0.477 56.041 56.329 0.316 0.000 1.861 36 c CB -0.821 41.876 42.510 0.312 0.000 2.420 36 c HN 0.299 8.699 8.230 0.283 0.000 0.542 37 Q N 4.203 124.190 119.800 0.312 0.000 2.377 37 Q HA 0.397 4.616 4.340 -0.202 0.000 0.271 37 Q C -0.765 175.420 176.000 0.308 0.000 1.077 37 Q CA -1.073 54.816 55.803 0.144 0.000 0.820 37 Q CB 3.724 32.639 28.738 0.295 0.000 1.347 37 Q HN 0.633 9.181 8.270 0.463 0.000 0.444 38 W N 1.800 123.213 121.300 0.189 0.000 3.008 38 W HA 0.128 4.987 4.660 0.175 -0.093 0.273 38 W C 0.800 177.401 176.519 0.136 0.000 1.012 38 W CA 0.555 57.994 57.345 0.157 0.000 1.885 38 W CB 0.033 29.565 29.460 0.119 0.000 1.150 38 W HN 0.359 8.471 8.180 -0.115 0.000 0.564 39 A N 2.389 125.415 122.820 0.343 0.000 2.489 39 A HA 0.088 4.530 4.320 0.202 0.000 0.289 39 A C -0.595 177.088 177.584 0.165 0.000 1.216 39 A CA 1.474 53.636 52.037 0.208 0.000 0.883 39 A CB -1.279 17.811 19.000 0.151 0.000 1.110 39 A HN -0.094 8.266 8.150 0.351 0.000 0.523 40 S N 1.572 117.370 115.700 0.163 0.000 2.660 40 S HA 0.029 4.566 4.470 0.110 0.000 0.264 40 S C -0.552 174.101 174.600 0.089 0.000 1.131 40 S CA -0.545 57.749 58.200 0.156 0.000 0.846 40 S CB 1.021 64.391 63.200 0.284 0.000 1.151 40 S HN -0.386 8.019 8.310 0.158 0.000 0.486 41 K N 0.786 121.209 120.400 0.040 0.000 2.211 41 K HA -0.183 4.024 4.320 -0.188 0.000 0.204 41 K C -0.242 176.062 176.600 -0.493 0.000 1.047 41 K CA 1.631 57.764 56.287 -0.256 0.000 0.935 41 K CB 0.274 32.540 32.500 -0.390 0.000 0.728 41 K HN 0.154 8.487 8.250 0.139 0.000 0.452 42 Y N -1.723 118.582 120.300 0.010 0.000 2.447 42 Y HA 0.061 4.585 4.550 -0.044 0.000 0.325 42 Y C -1.135 174.750 175.900 -0.025 0.000 0.976 42 Y CA -1.874 56.166 58.100 -0.101 0.000 1.280 42 Y CB 0.545 38.771 38.460 -0.390 0.000 1.104 42 Y HN -0.658 7.704 8.280 0.198 0.037 0.486 43 G N 2.369 111.279 108.800 0.184 0.000 2.209 43 G HA2 -0.343 3.946 3.960 0.240 0.000 0.271 43 G HA3 -0.343 3.759 3.960 0.237 0.000 0.271 43 G C -0.867 174.240 174.900 0.346 0.000 1.111 43 G CA 0.391 45.640 45.100 0.249 0.000 1.092 43 G HN 0.226 8.602 8.290 0.143 0.000 0.416 44 N N 2.475 121.400 118.700 0.376 0.000 2.394 44 N HA -0.601 4.693 4.740 0.633 -0.174 0.288 44 N C -1.258 174.390 175.510 0.231 0.000 1.501 44 N CA 1.693 55.018 53.050 0.458 0.000 0.707 44 N CB 0.113 38.895 38.487 0.491 0.000 0.936 44 N HN -0.455 8.053 8.380 0.395 0.109 0.475 45 A N 0.477 123.425 122.820 0.214 0.000 2.586 45 A HA 0.397 4.801 4.320 -0.006 -0.087 0.290 45 A C -2.767 175.050 177.584 0.388 0.000 1.086 45 A CA -0.609 51.449 52.037 0.035 0.000 0.665 45 A CB 4.198 22.833 19.000 -0.608 0.000 1.279 45 A HN 0.534 8.909 8.150 0.374 0.000 0.423 46 c N 1.217 120.059 118.600 0.402 0.000 2.239 46 c HA 0.499 5.423 4.570 0.364 -0.135 0.323 46 c C -1.059 173.261 174.090 0.384 0.000 1.205 46 c CA -1.771 54.782 56.329 0.373 0.000 1.584 46 c CB 0.028 42.643 42.510 0.175 0.000 2.201 46 c HN 0.624 9.017 8.230 0.272 0.000 0.475 47 W N 8.555 129.802 121.300 -0.087 0.000 2.316 47 W HA 0.169 4.407 4.660 -0.704 0.000 0.311 47 W C -2.261 173.934 176.519 -0.540 0.000 1.217 47 W CA -1.103 55.837 57.345 -0.675 0.000 1.199 47 W CB 0.969 29.765 29.460 -1.106 0.000 1.202 47 W HN 0.589 8.934 8.180 0.275 0.000 0.528 48 c N 8.353 126.368 118.600 -0.976 0.000 2.456 48 c HA 0.439 4.888 4.570 -0.410 -0.125 0.325 48 c C -1.681 171.985 174.090 -0.707 0.000 1.217 48 c CA -0.747 55.201 56.329 -0.635 0.000 1.687 48 c CB 2.563 44.835 42.510 -0.396 0.000 2.270 48 c HN 0.740 8.232 8.230 -1.230 0.000 0.499 49 Y N 3.300 123.354 120.300 -0.411 0.000 2.341 49 Y HA 0.187 4.564 4.550 -0.288 0.000 0.337 49 Y C -1.843 173.961 175.900 -0.161 0.000 1.014 49 Y CA -1.763 56.209 58.100 -0.212 0.000 1.111 49 Y CB 2.149 40.625 38.460 0.027 0.000 1.194 49 Y HN 0.985 9.223 8.280 -0.070 0.000 0.462 50 K N 1.850 121.981 120.400 -0.448 0.000 5.829 50 K HA -0.376 3.738 4.320 -0.342 0.000 0.459 50 K C -2.320 174.160 176.600 -0.200 0.000 1.139 50 K CA 0.976 57.080 56.287 -0.305 0.000 1.349 50 K CB -2.550 29.833 32.500 -0.195 0.000 1.801 50 K HN 0.359 8.401 8.250 -0.718 -0.222 0.385 51 L N 0.613 121.708 121.223 -0.213 0.000 2.330 51 L HA 0.460 4.714 4.340 -0.142 0.000 0.271 51 L C -2.091 174.701 176.870 -0.129 0.000 1.013 51 L CA -3.252 51.488 54.840 -0.167 0.000 0.816 51 L CB 1.962 43.905 42.059 -0.194 0.000 1.287 51 L HN 0.054 8.062 8.230 -0.248 0.074 0.435 52 P HA 0.137 4.512 4.420 -0.075 0.000 0.273 52 P C -0.356 176.899 177.300 -0.076 0.000 1.250 52 P CA -0.751 62.302 63.100 -0.079 0.000 0.793 52 P CB 0.760 32.421 31.700 -0.065 0.000 1.011 53 D N -1.498 118.865 120.400 -0.062 0.000 2.218 53 D HA -0.297 4.306 4.640 -0.061 0.000 0.204 53 D C 1.725 177.994 176.300 -0.051 0.000 0.976 53 D CA 3.135 57.102 54.000 -0.055 0.000 0.853 53 D CB -0.363 40.411 40.800 -0.044 0.000 0.939 53 D HN 0.336 8.672 8.370 -0.056 0.000 0.481 54 D N -3.140 117.231 120.400 -0.048 0.000 2.317 54 D HA -0.102 4.515 4.640 -0.037 0.000 0.211 54 D C -0.569 175.702 176.300 -0.048 0.000 0.966 54 D CA 0.777 54.752 54.000 -0.042 0.000 0.876 54 D CB 0.156 40.934 40.800 -0.037 0.000 0.927 54 D HN 0.154 8.459 8.370 -0.050 0.036 0.519 55 A N -0.375 122.408 122.820 -0.062 0.000 2.801 55 A HA 0.191 4.477 4.320 -0.057 0.000 0.344 55 A C -1.106 176.425 177.584 -0.089 0.000 1.322 55 A CA -1.085 50.909 52.037 -0.072 0.000 0.913 55 A CB -0.253 18.696 19.000 -0.084 0.000 1.140 55 A HN -0.577 7.350 8.150 -0.067 0.182 0.487 56 R N 3.435 123.890 120.500 -0.075 0.000 2.577 56 R HA 0.082 4.365 4.340 -0.096 0.000 0.269 56 R C -0.437 175.806 176.300 -0.095 0.000 1.084 56 R CA -0.196 55.855 56.100 -0.083 0.000 1.163 56 R CB 1.877 32.140 30.300 -0.061 0.000 1.100 56 R HN -0.374 7.860 8.270 -0.060 0.000 0.547 57 I N -3.284 117.222 120.570 -0.106 0.000 2.924 57 I HA 0.200 4.343 4.170 -0.123 -0.047 0.316 57 I C -0.395 175.669 176.117 -0.087 0.000 1.014 57 I CA -2.317 58.912 61.300 -0.118 0.000 1.106 57 I CB 2.172 40.079 38.000 -0.155 0.000 1.311 57 I HN -0.179 7.971 8.210 -0.100 0.000 0.502 58 M N 2.357 121.892 119.600 -0.109 0.000 2.252 58 M HA -0.155 4.278 4.480 -0.079 0.000 0.321 58 M C -1.013 175.278 176.300 -0.014 0.000 1.070 58 M CA 1.147 56.394 55.300 -0.088 0.000 1.143 58 M CB 0.635 33.137 32.600 -0.163 0.000 1.498 58 M HN -0.069 8.136 8.290 -0.141 0.000 0.445 59 K N 2.641 123.049 120.400 0.013 0.000 2.395 59 K HA 0.504 4.862 4.320 0.064 0.000 0.247 59 K C -2.436 174.204 176.600 0.067 0.000 0.973 59 K CA -2.982 53.331 56.287 0.044 0.000 0.828 59 K CB 0.437 32.948 32.500 0.019 0.000 1.272 59 K HN 0.318 8.891 8.250 -0.002 -0.324 0.439 60 P HA -0.055 4.415 4.420 0.083 0.000 0.271 60 P C -0.373 176.953 177.300 0.042 0.000 1.233 60 P CA 0.246 63.386 63.100 0.067 0.000 0.764 60 P CB -0.168 31.569 31.700 0.061 0.000 0.825 61 G N 3.813 112.636 108.800 0.039 0.000 3.268 61 G HA2 -0.192 3.781 3.960 0.023 0.000 0.233 61 G HA3 -0.192 3.780 3.960 0.022 0.000 0.233 61 G C -1.167 173.748 174.900 0.024 0.000 3.485 61 G CA -0.351 44.765 45.100 0.026 0.000 0.718 61 G HN -0.079 8.239 8.290 0.047 0.000 0.371 62 R N -2.022 118.495 120.500 0.028 0.000 3.673 62 R HA -0.328 4.031 4.340 0.031 0.000 0.551 62 R C -1.197 175.117 176.300 0.024 0.000 0.241 62 R CA 0.147 56.263 56.100 0.026 0.000 1.708 62 R CB -0.291 30.020 30.300 0.019 0.000 0.969 62 R HN -0.140 8.148 8.270 0.031 0.000 0.581 63 c N 0.764 119.376 118.600 0.021 0.000 2.507 63 c HA 0.127 4.766 4.570 0.005 -0.065 0.319 63 c C 0.164 174.258 174.090 0.007 0.000 1.208 63 c CA -1.231 55.105 56.329 0.013 0.000 1.619 63 c CB 2.175 44.697 42.510 0.021 0.000 2.230 63 c HN 0.207 8.451 8.230 0.022 0.000 0.492 64 N N 4.488 123.186 118.700 -0.002 0.000 2.354 64 N HA 0.094 4.835 4.740 0.001 0.000 0.246 64 N C -0.350 175.160 175.510 0.000 0.000 1.285 64 N CA -0.108 52.941 53.050 -0.002 0.000 0.925 64 N CB 0.931 39.413 38.487 -0.008 0.000 1.174 64 N HN 0.292 8.569 8.380 -0.010 0.097 0.478 65 G N -3.518 105.283 108.800 0.002 0.000 2.557 65 G HA2 0.048 4.012 3.960 0.007 0.000 0.302 65 G HA3 0.048 4.011 3.960 0.005 0.000 0.302 65 G C -0.932 173.970 174.900 0.003 0.000 1.311 65 G CA -0.695 44.408 45.100 0.004 0.000 1.030 65 G HN -0.050 8.241 8.290 0.001 0.000 0.509 66 G N 0.000 108.804 108.800 0.006 0.000 5.446 66 G HA2 0.000 nan 3.960 nan 0.000 0.244 66 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 66 G CA 0.000 45.104 45.100 0.007 0.000 0.502 66 G HN 0.000 8.294 8.290 0.007 0.000 0.925