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 1nyp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMGVPICGA CRRPIEGRVV NAMGKQWHVE HFVCAKCEKP FLGHRHYERK DATA SEQUENCE GLAYCETHYN QLFGDV 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 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.893 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 S N 1.310 117.002 115.700 -0.013 0.000 2.603 2 S HA 0.145 4.606 4.470 -0.015 0.000 0.268 2 S C 0.434 175.024 174.600 -0.017 0.000 1.317 2 S CA -0.680 57.511 58.200 -0.015 0.000 1.012 2 S CB 0.894 64.085 63.200 -0.015 0.000 0.926 2 S HN -0.289 8.014 8.310 -0.012 0.000 0.539 3 M N 1.403 120.991 119.600 -0.020 0.000 2.203 3 M HA -0.164 4.303 4.480 -0.022 0.000 0.285 3 M C 0.563 176.848 176.300 -0.025 0.000 1.093 3 M CA 1.143 56.428 55.300 -0.024 0.000 1.126 3 M CB 0.195 32.777 32.600 -0.029 0.000 1.374 3 M HN 0.114 8.392 8.290 -0.020 0.000 0.426 4 G N 0.056 108.839 108.800 -0.027 0.000 5.312 4 G HA2 0.125 4.067 3.960 -0.030 0.000 0.204 4 G HA3 0.125 4.071 3.960 -0.023 0.000 0.204 4 G C -1.764 173.117 174.900 -0.032 0.000 1.097 4 G CA -0.100 44.983 45.100 -0.028 0.000 0.621 4 G HN 0.165 8.438 8.290 -0.028 0.000 0.290 5 V N 1.051 120.941 119.914 -0.041 0.000 2.852 5 V HA 0.313 4.406 4.120 -0.044 0.000 0.300 5 V C -2.221 173.831 176.094 -0.071 0.000 1.205 5 V CA -2.084 60.188 62.300 -0.047 0.000 0.940 5 V CB 2.509 34.311 31.823 -0.035 0.000 1.047 5 V HN -0.399 7.765 8.190 -0.044 0.000 0.429 6 P HA 0.295 4.635 4.420 -0.132 0.000 0.274 6 P C -1.865 175.333 177.300 -0.170 0.000 1.246 6 P CA -0.930 62.088 63.100 -0.136 0.000 0.795 6 P CB 0.970 32.581 31.700 -0.148 0.000 1.006 7 I N -1.005 119.429 120.570 -0.227 0.000 2.500 7 I HA 0.165 4.478 4.170 -0.220 -0.276 0.286 7 I C -1.102 174.786 176.117 -0.382 0.000 1.063 7 I CA -1.099 60.052 61.300 -0.248 0.000 1.062 7 I CB 3.380 41.273 38.000 -0.178 0.000 1.223 7 I HN 0.005 8.070 8.210 -0.243 0.000 0.435 8 C N 8.664 127.701 119.300 -0.439 0.000 2.601 8 C HA -0.067 4.157 4.460 -0.543 -0.090 0.405 8 C C 1.748 176.457 174.990 -0.469 0.000 1.441 8 C CA -0.355 58.391 59.018 -0.454 0.000 1.555 8 C CB -0.506 27.051 27.740 -0.306 0.000 2.450 8 C HN 0.500 8.459 8.230 -0.452 0.000 0.614 9 G N 5.587 113.732 108.800 -1.092 0.000 2.653 9 G HA2 -0.183 3.380 3.960 -0.662 0.000 0.212 9 G HA3 -0.183 2.478 3.960 -2.165 0.000 0.212 9 G C -0.871 173.771 174.900 -0.430 0.000 1.138 9 G CA 1.036 45.411 45.100 -1.209 0.000 0.782 9 G HN 0.941 8.178 8.290 -1.578 0.106 0.535 10 A N -0.924 121.931 122.820 0.057 0.000 1.887 10 A HA -0.009 4.634 4.320 0.539 0.000 0.212 10 A C 0.134 177.795 177.584 0.129 0.000 1.198 10 A CA 1.821 54.087 52.037 0.382 0.000 0.628 10 A CB 0.711 20.015 19.000 0.507 0.000 0.847 10 A HN -0.433 7.593 8.150 -0.012 0.116 0.449 11 C N -6.248 113.113 119.300 0.102 0.000 3.336 11 C HA 0.517 4.985 4.460 0.013 0.000 0.291 11 C C -0.122 174.887 174.990 0.032 0.000 1.363 11 C CA -1.868 57.179 59.018 0.049 0.000 1.737 11 C CB 0.792 28.573 27.740 0.069 0.000 2.274 11 C HN -0.652 7.682 8.230 0.172 0.000 0.663 12 R N -2.221 118.268 120.500 -0.019 0.000 3.416 12 R HA -0.446 3.866 4.340 -0.128 -0.049 0.263 12 R C -1.185 175.103 176.300 -0.020 0.000 1.053 12 R CA 1.272 57.335 56.100 -0.061 0.000 0.705 12 R CB -3.103 27.170 30.300 -0.045 0.000 1.124 12 R HN 0.391 8.577 8.270 -0.045 0.057 0.444 13 R N -1.751 118.766 120.500 0.027 0.000 2.637 13 R HA 0.465 4.831 4.340 0.042 0.000 0.291 13 R C -2.400 173.920 176.300 0.034 0.000 0.963 13 R CA -3.552 52.595 56.100 0.079 0.000 0.901 13 R CB 2.405 32.828 30.300 0.205 0.000 1.160 13 R HN -0.761 7.527 8.270 0.038 0.005 0.457 14 P HA -0.007 4.557 4.420 -0.064 -0.182 0.260 14 P C -0.251 177.063 177.300 0.022 0.000 1.207 14 P CA -0.095 62.998 63.100 -0.013 0.000 0.780 14 P CB -0.334 31.367 31.700 0.002 0.000 0.789 15 I N 5.495 126.003 120.570 -0.102 0.000 2.882 15 I HA -0.186 4.084 4.170 0.167 0.000 0.286 15 I C -0.241 175.892 176.117 0.026 0.000 1.139 15 I CA 0.862 62.110 61.300 -0.088 0.000 1.379 15 I CB 1.347 39.154 38.000 -0.322 0.000 1.410 15 I HN 0.743 8.703 8.210 -0.171 0.147 0.594 16 E N 1.070 121.320 120.200 0.083 0.000 3.364 16 E HA 0.160 4.519 4.350 0.015 0.000 0.305 16 E C -1.207 175.418 176.600 0.041 0.000 1.141 16 E CA -0.074 56.352 56.400 0.043 0.000 1.079 16 E CB 0.118 29.845 29.700 0.045 0.000 1.343 16 E HN 0.208 8.664 8.360 0.160 0.000 0.391 17 G N 1.038 109.858 108.800 0.033 0.000 3.141 17 G HA2 -0.002 3.967 3.960 0.016 0.000 0.140 17 G HA3 -0.002 3.978 3.960 0.034 0.000 0.140 17 G C -1.340 173.569 174.900 0.015 0.000 1.162 17 G CA 0.112 45.227 45.100 0.025 0.000 1.485 17 G HN -0.243 8.060 8.290 0.022 0.000 0.713 18 R N 2.178 122.692 120.500 0.023 0.000 2.343 18 R HA 0.380 4.720 4.340 -0.000 0.000 0.320 18 R C -1.454 174.850 176.300 0.007 0.000 0.956 18 R CA -0.538 55.568 56.100 0.011 0.000 0.836 18 R CB 1.237 31.546 30.300 0.015 0.000 1.151 18 R HN 0.118 8.412 8.270 0.040 0.000 0.450 19 V N 3.238 123.139 119.914 -0.021 0.000 2.837 19 V HA 0.148 4.239 4.120 -0.049 0.000 0.310 19 V C -0.511 175.549 176.094 -0.058 0.000 1.059 19 V CA -1.096 61.174 62.300 -0.050 0.000 1.004 19 V CB 1.759 33.533 31.823 -0.082 0.000 1.045 19 V HN 0.271 8.446 8.190 -0.025 0.000 0.465 20 V N 4.094 123.962 119.914 -0.078 0.000 2.407 20 V HA 0.107 4.125 4.120 -0.170 0.000 0.291 20 V C -1.721 174.268 176.094 -0.175 0.000 1.018 20 V CA -1.220 60.968 62.300 -0.187 0.000 0.842 20 V CB 2.266 33.885 31.823 -0.341 0.000 0.996 20 V HN -0.073 8.150 8.190 -0.058 -0.068 0.426 21 N N 8.506 127.104 118.700 -0.169 0.000 2.415 21 N HA 0.174 5.137 4.740 -0.037 -0.246 0.246 21 N C -1.492 173.935 175.510 -0.139 0.000 1.078 21 N CA 0.088 53.081 53.050 -0.095 0.000 0.942 21 N CB 0.651 39.094 38.487 -0.072 0.000 1.140 21 N HN 0.429 8.712 8.380 -0.161 0.000 0.501 22 A N 3.130 125.932 122.820 -0.029 0.000 2.556 22 A HA 0.306 4.571 4.320 -0.092 0.000 0.294 22 A C -1.063 176.657 177.584 0.226 0.000 1.091 22 A CA -0.727 51.252 52.037 -0.097 0.000 0.704 22 A CB 3.013 21.621 19.000 -0.653 0.000 1.300 22 A HN -0.319 7.975 8.150 0.239 0.000 0.406 23 M N -2.509 117.179 119.600 0.147 0.000 2.811 23 M HA -0.444 4.116 4.480 0.133 0.000 0.183 23 M C 0.427 176.840 176.300 0.187 0.000 0.618 23 M CA 0.592 56.015 55.300 0.206 0.000 0.633 23 M CB -2.306 30.514 32.600 0.366 0.000 2.305 23 M HN 0.591 9.093 8.290 0.070 -0.170 0.472 24 G N -6.304 102.572 108.800 0.127 0.000 2.176 24 G HA2 -0.425 3.558 3.960 0.039 0.000 0.252 24 G HA3 -0.425 3.570 3.960 0.058 0.000 0.252 24 G C -0.672 174.264 174.900 0.061 0.000 1.024 24 G CA 0.363 45.505 45.100 0.070 0.000 0.755 24 G HN 0.300 8.586 8.290 0.106 0.067 0.507 25 K N -1.606 118.865 120.400 0.119 0.000 1.850 25 K HA 0.549 4.807 4.320 -0.102 0.000 0.251 25 K C -1.873 174.636 176.600 -0.152 0.000 0.971 25 K CA -1.612 54.645 56.287 -0.049 0.000 0.853 25 K CB 3.215 35.642 32.500 -0.121 0.000 1.870 25 K HN -0.075 8.136 8.250 0.235 0.180 0.704 26 Q N -2.355 117.137 119.800 -0.513 0.000 2.359 26 Q HA 0.646 5.063 4.340 -0.180 -0.185 0.274 26 Q C -1.819 173.704 176.000 -0.795 0.000 1.074 26 Q CA -0.976 54.572 55.803 -0.426 0.000 0.810 26 Q CB 4.710 33.256 28.738 -0.321 0.000 1.342 26 Q HN 0.272 8.083 8.270 -0.765 0.000 0.427 27 W N -1.546 119.642 121.300 -0.188 0.000 3.129 27 W HA 0.239 4.876 4.660 -0.038 0.000 0.333 27 W C -1.100 175.379 176.519 -0.067 0.000 1.141 27 W CA -0.841 56.462 57.345 -0.071 0.000 1.224 27 W CB 3.508 33.009 29.460 0.069 0.000 1.393 27 W HN 0.590 8.749 8.180 -0.010 0.016 0.499 28 H N 2.119 121.336 119.070 0.244 0.000 3.034 28 H HA -0.258 4.307 4.556 0.015 0.000 0.324 28 H C 1.504 176.889 175.328 0.096 0.000 1.015 28 H CA 2.118 58.203 56.048 0.060 0.000 1.429 28 H CB 0.167 29.829 29.762 -0.168 0.000 1.429 28 H HN 0.091 8.514 8.280 0.239 0.000 0.585 29 V N 3.650 123.666 119.914 0.171 0.000 2.944 29 V HA -0.443 3.784 4.120 0.179 0.000 0.265 29 V C 0.825 176.997 176.094 0.130 0.000 1.125 29 V CA 3.740 66.126 62.300 0.143 0.000 1.145 29 V CB -0.302 31.566 31.823 0.074 0.000 0.725 29 V HN -0.259 8.017 8.190 0.143 0.000 0.510 30 E N -2.729 117.498 120.200 0.046 0.000 2.307 30 E HA -0.150 4.204 4.350 0.007 0.000 0.195 30 E C 0.021 176.665 176.600 0.072 0.000 0.975 30 E CA 1.074 57.450 56.400 -0.039 0.000 0.878 30 E CB -0.028 29.537 29.700 -0.225 0.000 0.845 30 E HN 0.401 8.700 8.360 0.033 0.081 0.488 31 H N -2.686 116.536 119.070 0.255 0.000 2.575 31 H HA 0.020 4.663 4.556 0.145 0.000 0.267 31 H C 0.192 175.691 175.328 0.285 0.000 0.966 31 H CA -0.291 55.907 56.048 0.250 0.000 1.165 31 H CB 1.019 30.983 29.762 0.337 0.000 1.433 31 H HN -0.373 7.863 8.280 0.141 0.129 0.544 32 F N 3.392 123.498 119.950 0.260 0.000 2.434 32 F HA 0.026 4.555 4.527 0.004 0.000 0.358 32 F C -2.137 173.773 175.800 0.184 0.000 1.136 32 F CA 0.602 58.681 58.000 0.132 0.000 1.157 32 F CB -0.532 38.513 39.000 0.075 0.000 1.167 32 F HN -0.302 8.246 8.300 0.491 0.046 0.539 33 V N -1.489 118.200 119.914 -0.376 0.000 3.156 33 V HA 0.495 4.332 4.120 -0.689 -0.130 0.311 33 V C -2.200 173.697 176.094 -0.328 0.000 1.208 33 V CA -3.649 58.417 62.300 -0.389 0.000 1.063 33 V CB 3.878 35.533 31.823 -0.280 0.000 1.098 33 V HN -0.556 7.343 8.190 -0.485 0.000 0.452 34 C N -0.674 118.486 119.300 -0.234 0.000 2.679 34 C HA -0.193 4.285 4.460 0.056 0.015 0.417 34 C C 0.860 175.666 174.990 -0.307 0.000 1.302 34 C CA 0.130 59.108 59.018 -0.066 0.000 1.973 34 C CB 1.139 28.956 27.740 0.128 0.000 2.715 34 C HN -0.203 7.837 8.230 -0.436 -0.072 0.628 35 A N 5.109 127.557 122.820 -0.620 0.000 2.476 35 A HA 0.077 4.163 4.320 -0.390 0.000 0.263 35 A C -0.704 176.678 177.584 -0.335 0.000 1.342 35 A CA 0.799 52.468 52.037 -0.613 0.000 0.926 35 A CB -0.794 17.659 19.000 -0.911 0.000 1.019 35 A HN 0.930 8.400 8.150 -0.902 0.139 0.515 36 K N -1.847 118.461 120.400 -0.153 0.000 2.603 36 K HA 0.111 4.438 4.320 0.012 0.000 0.205 36 K C -0.247 176.244 176.600 -0.181 0.000 1.500 36 K CA 0.889 57.151 56.287 -0.041 0.000 1.059 36 K CB 1.605 34.157 32.500 0.088 0.000 1.416 36 K HN -0.050 7.992 8.250 -0.161 0.111 0.562 37 C N -3.760 115.447 119.300 -0.155 0.000 3.730 37 C HA 0.474 4.855 4.460 -0.131 0.000 0.397 37 C C -0.444 174.505 174.990 -0.068 0.000 1.468 37 C CA -0.946 58.003 59.018 -0.115 0.000 1.931 37 C CB 2.250 29.977 27.740 -0.022 0.000 2.773 37 C HN -0.543 7.637 8.230 -0.083 0.000 0.692 38 E N -1.775 118.368 120.200 -0.096 0.000 2.372 38 E HA -0.412 3.955 4.350 -0.158 -0.111 0.254 38 E C -1.000 175.518 176.600 -0.136 0.000 1.102 38 E CA 0.903 57.231 56.400 -0.120 0.000 0.740 38 E CB -2.828 26.823 29.700 -0.081 0.000 1.292 38 E HN -0.214 8.083 8.360 -0.105 0.000 0.394 39 K N 0.615 120.897 120.400 -0.197 0.000 2.292 39 K HA 0.474 4.701 4.320 -0.154 0.000 0.270 39 K C -2.364 173.883 176.600 -0.588 0.000 1.062 39 K CA -3.436 52.698 56.287 -0.254 0.000 0.916 39 K CB 1.564 33.968 32.500 -0.160 0.000 1.166 39 K HN -0.363 7.823 8.250 -0.184 -0.047 0.458 40 P HA 0.250 4.608 4.420 -0.473 -0.222 0.271 40 P C -0.139 176.897 177.300 -0.440 0.000 1.216 40 P CA -0.499 62.361 63.100 -0.400 0.000 0.771 40 P CB 0.200 31.839 31.700 -0.101 0.000 0.864 41 F N 3.209 123.199 119.950 0.066 0.000 2.759 41 F HA 0.259 4.801 4.527 0.026 0.000 0.322 41 F C 1.323 176.964 175.800 -0.266 0.000 1.199 41 F CA -1.624 56.368 58.000 -0.014 0.000 1.272 41 F CB -1.955 37.178 39.000 0.221 0.000 1.467 41 F HN -0.190 8.103 8.300 -0.013 0.000 0.561 42 L N 1.919 122.970 121.223 -0.286 0.000 2.011 42 L HA -0.276 4.194 4.340 -0.043 -0.155 0.225 42 L C 1.419 178.171 176.870 -0.197 0.000 1.084 42 L CA 2.746 57.473 54.840 -0.189 0.000 0.791 42 L CB -0.178 41.777 42.059 -0.173 0.000 0.898 42 L HN -0.616 7.365 8.230 -0.298 0.070 0.440 43 G N -6.850 101.679 108.800 -0.451 0.000 4.552 43 G HA2 0.165 4.117 3.960 -0.014 0.000 0.281 43 G HA3 0.165 4.124 3.960 -0.001 0.000 0.281 43 G C -1.484 173.467 174.900 0.085 0.000 1.037 43 G CA -0.073 44.970 45.100 -0.096 0.000 0.806 43 G HN 0.068 7.683 8.290 -1.138 -0.008 0.495 44 H N -0.618 118.593 119.070 0.234 0.000 2.771 44 H HA 0.245 4.899 4.556 0.164 0.000 0.344 44 H C -1.387 174.083 175.328 0.237 0.000 1.260 44 H CA -2.087 54.108 56.048 0.245 0.000 1.276 44 H CB 2.402 32.350 29.762 0.310 0.000 1.881 44 H HN -0.840 7.144 8.280 -0.259 0.141 0.615 45 R N 0.696 121.366 120.500 0.284 0.000 2.457 45 R HA 0.124 4.295 4.340 -0.281 0.000 0.284 45 R C -1.558 174.558 176.300 -0.307 0.000 1.024 45 R CA -0.212 55.802 56.100 -0.144 0.000 1.025 45 R CB 1.043 31.210 30.300 -0.223 0.000 1.063 45 R HN 0.378 8.862 8.270 0.356 0.000 0.493 46 H N 0.068 118.671 119.070 -0.779 0.000 2.737 46 H HA 0.254 4.390 4.556 -0.701 0.000 0.358 46 H C -1.877 172.828 175.328 -1.037 0.000 1.187 46 H CA -1.728 53.635 56.048 -1.142 0.000 1.221 46 H CB 2.001 30.674 29.762 -1.815 0.000 1.799 46 H HN -0.027 7.213 8.280 -1.733 0.000 0.568 47 Y N -2.731 117.487 120.300 -0.138 0.000 2.442 47 Y HA 0.184 4.572 4.550 -0.271 0.000 0.344 47 Y C -1.490 174.256 175.900 -0.258 0.000 0.976 47 Y CA -1.365 56.597 58.100 -0.230 0.000 1.040 47 Y CB 2.923 41.300 38.460 -0.137 0.000 1.228 47 Y HN -0.071 8.379 8.280 0.284 0.000 0.451 48 E N 1.727 121.770 120.200 -0.262 0.000 2.202 48 E HA 0.729 5.266 4.350 0.015 -0.178 0.272 48 E C -1.072 175.420 176.600 -0.180 0.000 0.951 48 E CA -1.318 55.015 56.400 -0.112 0.000 0.813 48 E CB 2.764 32.437 29.700 -0.045 0.000 1.151 48 E HN 0.260 8.412 8.360 -0.347 0.000 0.398 49 R N 2.962 123.534 120.500 0.119 0.000 2.515 49 R HA 0.212 4.588 4.340 0.061 0.000 0.278 49 R C -0.798 175.595 176.300 0.155 0.000 1.107 49 R CA -0.631 55.561 56.100 0.153 0.000 0.945 49 R CB 2.777 33.238 30.300 0.269 0.000 1.219 49 R HN 1.055 9.395 8.270 0.213 0.058 0.434 50 K N 3.242 123.660 120.400 0.029 0.000 3.048 50 K HA -0.289 4.022 4.320 -0.015 0.000 0.274 50 K C -0.580 176.063 176.600 0.072 0.000 1.098 50 K CA 1.121 57.426 56.287 0.030 0.000 0.807 50 K CB -1.224 31.307 32.500 0.052 0.000 1.217 50 K HN 0.920 9.150 8.250 -0.034 0.000 0.477 51 G N -4.909 103.933 108.800 0.071 0.000 2.165 51 G HA2 -0.330 3.663 3.960 0.055 0.000 0.226 51 G HA3 -0.330 3.669 3.960 0.065 0.000 0.226 51 G C -1.690 173.251 174.900 0.068 0.000 1.035 51 G CA -0.106 45.034 45.100 0.066 0.000 0.744 51 G HN -0.222 8.053 8.290 0.060 0.051 0.501 52 L N -1.489 119.791 121.223 0.095 0.000 2.445 52 L HA 0.247 4.527 4.340 -0.101 0.000 0.262 52 L C -1.349 175.459 176.870 -0.104 0.000 0.974 52 L CA -1.355 53.477 54.840 -0.013 0.000 0.822 52 L CB 4.059 46.161 42.059 0.072 0.000 1.339 52 L HN -0.388 7.885 8.230 0.146 0.044 0.409 53 A N 1.660 124.258 122.820 -0.370 0.000 2.351 53 A HA 0.457 4.866 4.320 -0.118 -0.159 0.257 53 A C -0.764 176.512 177.584 -0.514 0.000 1.087 53 A CA -0.358 51.468 52.037 -0.351 0.000 0.798 53 A CB 1.257 19.850 19.000 -0.679 0.000 1.033 53 A HN 0.269 8.154 8.150 -0.443 0.000 0.488 54 Y N -1.876 118.518 120.300 0.156 0.000 2.519 54 Y HA 0.129 4.839 4.550 0.266 0.000 0.336 54 Y C -0.417 175.759 175.900 0.460 0.000 1.089 54 Y CA -0.328 57.952 58.100 0.300 0.000 1.025 54 Y CB 4.150 42.812 38.460 0.337 0.000 1.318 54 Y HN 0.851 9.159 8.280 0.218 0.102 0.452 55 C N 2.018 121.671 119.300 0.588 0.000 2.835 55 C HA -0.084 4.890 4.460 0.856 0.000 0.340 55 C C 1.204 176.157 174.990 -0.062 0.000 1.387 55 C CA 1.273 60.564 59.018 0.454 0.000 2.196 55 C CB 0.809 28.645 27.740 0.159 0.000 2.473 55 C HN 0.339 8.920 8.230 0.585 0.000 0.757 56 E N 1.389 121.228 120.200 -0.601 0.000 2.110 56 E HA -0.440 2.159 4.350 -2.917 0.000 0.193 56 E C 1.322 177.614 176.600 -0.512 0.000 0.988 56 E CA 4.201 59.774 56.400 -1.379 0.000 0.804 56 E CB 0.258 29.510 29.700 -0.746 0.000 0.745 56 E HN 0.746 9.030 8.360 -0.125 0.000 0.458 57 T N -1.041 113.306 114.554 -0.344 0.000 2.939 57 T HA -0.198 4.023 4.350 -0.215 0.000 0.254 57 T C 1.259 175.863 174.700 -0.159 0.000 1.041 57 T CA 4.554 66.493 62.100 -0.270 0.000 1.142 57 T CB -0.368 68.304 68.868 -0.327 0.000 0.874 57 T HN 0.196 8.214 8.240 -0.347 0.014 0.452 58 H N 2.519 121.615 119.070 0.044 0.000 2.357 58 H HA -0.251 4.328 4.556 0.039 0.000 0.301 58 H C 1.817 177.207 175.328 0.104 0.000 1.082 58 H CA 3.016 59.128 56.048 0.108 0.000 1.342 58 H CB -0.178 29.732 29.762 0.246 0.000 1.389 58 H HN -0.297 7.752 8.280 -0.386 0.000 0.511 59 Y N 0.234 120.629 120.300 0.158 0.000 2.053 59 Y HA -0.510 4.006 4.550 -0.057 0.000 0.277 59 Y C 1.305 177.204 175.900 -0.003 0.000 1.159 59 Y CA 2.406 60.548 58.100 0.071 0.000 1.125 59 Y CB -0.573 37.977 38.460 0.150 0.000 0.969 59 Y HN 0.093 8.500 8.280 0.393 0.109 0.492 60 N N -2.550 115.962 118.700 -0.313 0.000 2.120 60 N HA -0.361 4.033 4.740 -0.634 -0.035 0.188 60 N C 1.938 177.304 175.510 -0.241 0.000 1.024 60 N CA 2.739 55.546 53.050 -0.405 0.000 0.852 60 N CB -0.247 38.078 38.487 -0.269 0.000 1.003 60 N HN -0.734 7.570 8.380 -0.128 0.000 0.424 61 Q N -0.725 118.994 119.800 -0.135 0.000 2.197 61 Q HA -0.240 4.030 4.340 -0.117 0.000 0.207 61 Q C 1.773 177.670 176.000 -0.172 0.000 0.984 61 Q CA 2.157 57.900 55.803 -0.101 0.000 0.869 61 Q CB -0.063 28.685 28.738 0.017 0.000 0.906 61 Q HN 0.460 8.474 8.270 -0.092 0.201 0.426 62 L N -3.545 117.571 121.223 -0.179 0.000 2.131 62 L HA -0.143 4.012 4.340 -0.309 0.000 0.206 62 L C 0.536 177.110 176.870 -0.493 0.000 1.087 62 L CA 2.754 57.432 54.840 -0.271 0.000 0.767 62 L CB 0.652 42.563 42.059 -0.247 0.000 0.917 62 L HN 0.264 8.185 8.230 -0.119 0.237 0.441 63 F N -5.600 114.167 119.950 -0.305 0.000 1.849 63 F HA 0.063 4.476 4.527 -0.190 0.000 0.231 63 F C -0.518 175.043 175.800 -0.398 0.000 1.263 63 F CA 0.590 58.416 58.000 -0.290 0.000 1.264 63 F CB 2.061 40.928 39.000 -0.222 0.000 2.001 63 F HN -0.183 7.741 8.300 -0.252 0.224 0.138 64 G N -0.635 107.868 108.800 -0.495 0.000 2.165 64 G HA2 -0.268 3.257 3.960 -0.822 0.000 0.226 64 G HA3 -0.268 3.548 3.960 -0.327 -0.052 0.226 64 G C -0.762 174.032 174.900 -0.175 0.000 1.035 64 G CA 0.198 45.004 45.100 -0.490 0.000 0.744 64 G HN -0.046 7.746 8.290 -0.830 0.000 0.501 65 D N -3.585 116.774 120.400 -0.067 0.000 2.697 65 D HA -0.316 4.366 4.640 0.070 0.000 0.235 65 D C -0.748 175.573 176.300 0.034 0.000 1.167 65 D CA 1.113 55.140 54.000 0.044 0.000 0.656 65 D CB -0.504 40.342 40.800 0.076 0.000 1.025 65 D HN -0.154 8.156 8.370 -0.100 0.000 0.419 66 V N 0.000 119.945 119.914 0.052 0.000 2.409 66 V HA 0.000 4.138 4.120 0.031 0.000 0.244 66 V CA 0.000 62.318 62.300 0.030 0.000 1.235 66 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 66 V HN 0.000 8.251 8.190 0.102 0.000 0.556