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 1nmf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEGKVKWFN SEKGFGFIEV EGQDDVFVHF SAIQGEGFKT LEEGQAVSFE DATA SEQUENCE IVEGNRGPQA ANVTKEA 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 M HA 0.000 4.464 4.480 -0.027 0.000 0.227 1 M C 0.000 176.243 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 L N -2.536 118.574 121.223 -0.187 0.000 2.397 2 L HA 0.701 4.932 4.340 -0.181 0.000 0.251 2 L C -2.263 174.294 176.870 -0.521 0.000 1.064 2 L CA -1.382 53.301 54.840 -0.262 0.000 0.859 2 L CB 3.100 45.057 42.059 -0.170 0.000 1.468 2 L HN 0.795 8.896 8.230 -0.214 0.000 0.411 3 E N -1.206 118.731 120.200 -0.438 0.000 2.221 3 E HA 0.735 4.830 4.350 -0.655 -0.138 0.268 3 E C -0.389 175.955 176.600 -0.427 0.000 0.933 3 E CA -1.640 54.469 56.400 -0.484 0.000 0.809 3 E CB 3.631 33.196 29.700 -0.226 0.000 1.190 3 E HN 0.053 8.245 8.360 -0.279 0.000 0.406 4 G N -0.364 108.270 108.800 -0.276 0.000 2.533 4 G HA2 0.472 4.510 3.960 0.130 0.000 0.304 4 G HA3 0.472 4.780 3.960 0.581 0.000 0.304 4 G C -2.249 172.718 174.900 0.111 0.000 1.263 4 G CA -0.583 44.606 45.100 0.149 0.000 0.964 4 G HN 0.595 8.717 8.290 -0.280 0.000 0.479 5 K N 0.910 121.371 120.400 0.103 0.000 2.545 5 K HA 0.417 4.770 4.320 0.055 0.000 0.252 5 K C -0.136 176.497 176.600 0.055 0.000 0.948 5 K CA -1.476 54.848 56.287 0.062 0.000 0.827 5 K CB 2.633 35.156 32.500 0.038 0.000 1.128 5 K HN -0.095 8.226 8.250 0.117 0.000 0.429 6 V N 7.078 127.027 119.914 0.058 0.000 2.902 6 V HA -0.419 3.849 4.120 0.001 -0.149 0.297 6 V C 0.385 176.482 176.094 0.005 0.000 1.230 6 V CA 2.198 64.521 62.300 0.037 0.000 1.344 6 V CB -0.270 31.615 31.823 0.104 0.000 0.889 6 V HN 0.300 8.530 8.190 0.067 0.000 0.515 7 K N 6.616 126.956 120.400 -0.099 0.000 2.313 7 K HA 0.120 4.474 4.320 0.056 0.000 0.197 7 K C -0.797 175.862 176.600 0.098 0.000 1.061 7 K CA 0.100 56.369 56.287 -0.029 0.000 0.980 7 K CB 3.329 35.785 32.500 -0.073 0.000 0.888 7 K HN 0.334 8.435 8.250 -0.248 0.000 0.502 8 W N -5.249 116.139 121.300 0.146 0.000 3.546 8 W HA 0.076 4.815 4.660 0.131 0.000 0.291 8 W C -3.369 173.266 176.519 0.193 0.000 1.199 8 W CA -0.756 56.666 57.345 0.128 0.000 1.159 8 W CB -0.036 29.451 29.460 0.046 0.000 1.333 8 W HN -0.575 7.342 8.180 -0.437 0.000 0.570 9 F N 1.183 121.409 119.950 0.460 0.000 2.492 9 F HA 0.202 4.796 4.527 0.111 0.000 0.327 9 F C -1.535 174.571 175.800 0.510 0.000 1.079 9 F CA -1.001 57.198 58.000 0.331 0.000 0.967 9 F CB 2.712 41.783 39.000 0.119 0.000 1.169 9 F HN -0.024 8.661 8.300 0.642 0.000 0.472 10 N N 3.006 121.903 118.700 0.328 0.000 2.451 10 N HA 0.311 5.120 4.740 0.115 0.000 0.271 10 N C 0.635 176.108 175.510 -0.061 0.000 1.410 10 N CA -0.439 52.678 53.050 0.112 0.000 0.884 10 N CB 0.959 39.421 38.487 -0.041 0.000 1.332 10 N HN 0.335 8.535 8.380 -0.154 0.088 0.498 11 S N 1.961 117.752 115.700 0.151 0.000 2.393 11 S HA -0.520 4.069 4.470 0.197 0.000 0.234 11 S C 1.394 176.052 174.600 0.096 0.000 1.064 11 S CA 4.410 62.755 58.200 0.242 0.000 1.088 11 S CB -0.501 63.001 63.200 0.503 0.000 0.939 11 S HN 0.399 8.914 8.310 0.447 0.063 0.448 12 E N 2.306 122.536 120.200 0.049 0.000 2.051 12 E HA -0.262 4.095 4.350 0.011 0.000 0.192 12 E C 0.717 177.272 176.600 -0.076 0.000 0.991 12 E CA 2.273 58.670 56.400 -0.006 0.000 0.799 12 E CB -0.450 29.246 29.700 -0.007 0.000 0.748 12 E HN 0.252 8.664 8.360 0.091 0.003 0.449 13 K N -3.407 116.882 120.400 -0.184 0.000 2.555 13 K HA -0.094 4.121 4.320 -0.174 0.000 0.193 13 K C 0.039 176.343 176.600 -0.493 0.000 1.032 13 K CA -0.591 55.511 56.287 -0.308 0.000 1.004 13 K CB -0.322 31.939 32.500 -0.400 0.000 0.804 13 K HN -0.290 7.778 8.250 -0.172 0.079 0.496 14 G N -2.696 105.902 108.800 -0.338 0.000 2.192 14 G HA2 -0.283 3.865 3.960 0.314 0.000 0.193 14 G HA3 -0.283 3.693 3.960 0.027 0.000 0.193 14 G C -1.447 173.329 174.900 -0.207 0.000 0.999 14 G CA -0.253 44.803 45.100 -0.074 0.000 0.659 14 G HN -0.128 7.825 8.290 -0.181 0.229 0.503 15 F N -5.880 114.023 119.950 -0.077 0.000 3.032 15 F HA 0.072 4.183 4.527 -0.694 0.000 0.331 15 F C -2.805 172.724 175.800 -0.452 0.000 1.125 15 F CA -1.072 56.683 58.000 -0.408 0.000 0.873 15 F CB -0.224 38.607 39.000 -0.282 0.000 1.374 15 F HN -0.566 7.161 8.300 -0.799 0.094 0.452 16 G N -3.266 105.136 108.800 -0.663 0.000 2.659 16 G HA2 0.522 4.291 3.960 -0.432 0.000 0.296 16 G HA3 0.522 2.866 3.960 -2.693 0.000 0.296 16 G C -3.247 171.124 174.900 -0.881 0.000 1.369 16 G CA -0.933 43.479 45.100 -1.147 0.000 0.937 16 G HN 0.146 7.997 8.290 -0.732 0.000 0.485 17 F N -0.474 118.402 119.950 -1.791 0.000 2.450 17 F HA 0.409 4.415 4.527 -0.867 0.000 0.332 17 F C -1.211 174.117 175.800 -0.787 0.000 1.093 17 F CA -1.769 55.505 58.000 -1.211 0.000 1.003 17 F CB 3.371 41.629 39.000 -1.235 0.000 1.151 17 F HN 0.236 7.108 8.300 -2.380 0.000 0.474 18 I N 0.938 121.303 120.570 -0.341 0.000 2.822 18 I HA 0.137 4.246 4.170 -0.103 0.000 0.312 18 I C -2.178 173.895 176.117 -0.073 0.000 1.011 18 I CA -0.748 60.470 61.300 -0.138 0.000 1.105 18 I CB 3.917 41.894 38.000 -0.039 0.000 1.291 18 I HN 0.594 8.445 8.210 -0.419 0.108 0.474 19 E N 2.380 122.584 120.200 0.007 0.000 2.275 19 E HA 0.294 4.665 4.350 0.036 0.000 0.270 19 E C -2.223 174.422 176.600 0.075 0.000 0.882 19 E CA -1.270 55.154 56.400 0.040 0.000 0.758 19 E CB 4.092 33.818 29.700 0.042 0.000 1.195 19 E HN 0.104 8.360 8.360 0.029 0.121 0.419 20 V N 4.927 124.893 119.914 0.086 0.000 2.789 20 V HA 0.339 4.502 4.120 0.070 0.000 0.311 20 V C -2.396 173.735 176.094 0.062 0.000 1.073 20 V CA -3.077 59.275 62.300 0.087 0.000 0.921 20 V CB 4.324 36.232 31.823 0.142 0.000 1.009 20 V HN -0.137 8.099 8.190 0.078 0.000 0.426 21 E N 8.935 129.161 120.200 0.043 0.000 2.413 21 E HA -0.210 4.161 4.350 0.036 0.000 0.263 21 E C 0.135 176.754 176.600 0.032 0.000 1.015 21 E CA 1.103 57.523 56.400 0.033 0.000 0.916 21 E CB -0.085 29.629 29.700 0.023 0.000 0.947 21 E HN 0.300 8.683 8.360 0.037 0.000 0.440 22 G N 1.489 110.307 108.800 0.030 0.000 2.234 22 G HA2 -0.317 3.657 3.960 0.023 0.000 0.260 22 G HA3 -0.317 3.657 3.960 0.024 0.000 0.260 22 G C -0.904 174.017 174.900 0.035 0.000 0.987 22 G CA 0.167 45.284 45.100 0.027 0.000 0.625 22 G HN 0.385 8.693 8.290 0.030 0.000 0.532 23 Q N -1.150 118.678 119.800 0.046 0.000 2.991 23 Q HA 0.267 4.633 4.340 0.042 0.000 0.322 23 Q C -2.124 173.906 176.000 0.050 0.000 0.978 23 Q CA -1.391 54.443 55.803 0.053 0.000 0.787 23 Q CB 3.120 31.907 28.738 0.082 0.000 1.492 23 Q HN -0.472 7.620 8.270 0.048 0.206 0.498 24 D N -1.717 118.708 120.400 0.042 0.000 2.567 24 D HA 0.058 4.725 4.640 0.045 0.000 0.275 24 D C -0.499 175.818 176.300 0.029 0.000 1.195 24 D CA -0.849 53.172 54.000 0.036 0.000 1.087 24 D CB 1.747 42.560 40.800 0.022 0.000 1.165 24 D HN -0.008 8.384 8.370 0.037 0.000 0.609 25 D N 0.448 120.863 120.400 0.025 0.000 2.371 25 D HA -0.074 4.649 4.640 0.003 -0.082 0.256 25 D C -0.330 175.898 176.300 -0.120 0.000 1.193 25 D CA 1.118 55.114 54.000 -0.007 0.000 0.881 25 D CB 0.560 41.409 40.800 0.082 0.000 1.143 25 D HN 0.111 8.508 8.370 0.045 0.000 0.473 26 V N 4.017 123.827 119.914 -0.174 0.000 2.427 26 V HA -0.090 3.843 4.120 -0.310 0.000 0.268 26 V C -0.451 175.389 176.094 -0.423 0.000 1.046 26 V CA -0.725 61.367 62.300 -0.347 0.000 0.970 26 V CB 0.146 31.597 31.823 -0.620 0.000 1.001 26 V HN 0.298 8.314 8.190 -0.103 0.112 0.476 27 F N 10.432 130.032 119.950 -0.584 0.000 2.629 27 F HA -0.275 3.597 4.527 -1.091 0.000 0.377 27 F C -1.193 174.321 175.800 -0.477 0.000 1.101 27 F CA 1.781 59.356 58.000 -0.709 0.000 1.301 27 F CB 0.865 39.508 39.000 -0.595 0.000 1.062 27 F HN 0.093 8.255 8.300 -0.229 0.000 0.583 28 V N 3.294 122.664 119.914 -0.907 0.000 2.823 28 V HA 0.449 4.434 4.120 -0.225 0.000 0.312 28 V C -2.820 173.030 176.094 -0.407 0.000 1.072 28 V CA -2.775 59.260 62.300 -0.442 0.000 0.937 28 V CB 4.391 36.042 31.823 -0.287 0.000 1.013 28 V HN 0.439 7.716 8.190 -1.521 0.000 0.430 29 H N 6.414 125.369 119.070 -0.193 0.000 2.974 29 H HA 0.276 4.689 4.556 -0.238 0.000 0.366 29 H C -0.330 174.930 175.328 -0.113 0.000 1.155 29 H CA -0.562 55.351 56.048 -0.225 0.000 1.186 29 H CB 4.059 33.683 29.762 -0.230 0.000 1.799 29 H HN -0.085 8.218 8.280 0.038 0.000 0.541 30 F N 2.581 122.700 119.950 0.283 0.000 2.664 30 F HA -0.181 4.542 4.527 0.327 0.000 0.297 30 F C -0.618 175.413 175.800 0.385 0.000 1.164 30 F CA 0.601 58.824 58.000 0.371 0.000 1.472 30 F CB -0.615 38.651 39.000 0.443 0.000 1.108 30 F HN 0.482 8.346 8.300 -0.726 0.000 0.596 31 S N -0.268 115.525 115.700 0.155 0.000 2.398 31 S HA -0.130 4.520 4.470 0.300 0.000 0.220 31 S C 0.546 175.220 174.600 0.124 0.000 1.046 31 S CA 1.302 59.596 58.200 0.156 0.000 0.953 31 S CB 0.364 63.531 63.200 -0.056 0.000 0.856 31 S HN -0.447 7.775 8.310 0.024 0.102 0.506 32 A N -0.397 122.472 122.820 0.082 0.000 1.924 32 A HA 0.031 4.486 4.320 0.074 -0.091 0.211 32 A C 0.897 178.550 177.584 0.115 0.000 1.198 32 A CA 1.774 53.858 52.037 0.077 0.000 0.657 32 A CB 0.546 19.568 19.000 0.037 0.000 0.852 32 A HN -0.420 7.767 8.150 0.061 0.000 0.454 33 I N -2.366 118.286 120.570 0.137 0.000 3.444 33 I HA -0.224 4.065 4.170 0.153 -0.027 0.287 33 I C -0.178 176.054 176.117 0.191 0.000 1.302 33 I CA -0.279 61.120 61.300 0.166 0.000 1.368 33 I CB -0.994 37.117 38.000 0.186 0.000 1.048 33 I HN -0.556 7.733 8.210 0.132 0.000 0.487 34 Q N -2.320 117.608 119.800 0.213 0.000 3.138 34 Q HA -0.291 4.220 4.340 0.284 0.000 0.212 34 Q C -0.782 175.306 176.000 0.147 0.000 1.175 34 Q CA 1.116 57.059 55.803 0.233 0.000 1.180 34 Q CB 0.788 29.684 28.738 0.263 0.000 1.378 34 Q HN -0.637 7.652 8.270 0.205 0.103 0.667 35 G N -2.394 106.479 108.800 0.122 0.000 2.706 35 G HA2 0.127 4.129 3.960 0.070 0.000 0.307 35 G HA3 0.127 4.112 3.960 0.041 0.000 0.307 35 G C -2.261 172.677 174.900 0.063 0.000 1.307 35 G CA -0.663 44.479 45.100 0.070 0.000 0.790 35 G HN -0.275 8.105 8.290 0.150 0.000 0.503 36 E N 0.110 120.333 120.200 0.037 0.000 2.757 36 E HA -0.285 4.091 4.350 0.044 0.000 0.238 36 E C 0.740 177.364 176.600 0.041 0.000 1.057 36 E CA 1.060 57.481 56.400 0.035 0.000 0.952 36 E CB -0.780 28.930 29.700 0.016 0.000 0.934 36 E HN 0.344 8.719 8.360 0.025 0.000 0.518 37 G N 3.106 111.948 108.800 0.070 0.000 2.880 37 G HA2 -0.345 3.683 3.960 0.114 0.000 0.617 37 G HA3 -0.345 3.654 3.960 0.066 0.000 0.617 37 G C -1.557 173.425 174.900 0.137 0.000 1.493 37 G CA -0.720 44.437 45.100 0.095 0.000 0.916 37 G HN 0.160 8.494 8.290 0.075 0.000 0.553 38 F N 3.503 123.471 119.950 0.030 0.000 2.566 38 F HA 0.053 4.619 4.527 0.065 0.000 0.349 38 F C -1.326 174.479 175.800 0.007 0.000 1.245 38 F CA -0.108 57.911 58.000 0.032 0.000 1.169 38 F CB -0.355 38.652 39.000 0.012 0.000 1.470 38 F HN -0.015 8.449 8.300 0.275 0.000 0.634 39 K N 6.708 126.828 120.400 -0.467 0.000 2.258 39 K HA 0.339 4.354 4.320 -0.510 0.000 0.236 39 K C -0.593 175.663 176.600 -0.575 0.000 1.008 39 K CA -1.623 54.372 56.287 -0.487 0.000 0.869 39 K CB 2.186 34.548 32.500 -0.230 0.000 1.171 39 K HN -0.362 7.746 8.250 -0.237 0.000 0.447 40 T N -0.448 113.851 114.554 -0.426 0.000 2.912 40 T HA 0.490 4.650 4.350 -0.317 0.000 0.280 40 T C -0.731 173.784 174.700 -0.309 0.000 0.989 40 T CA -1.265 60.642 62.100 -0.322 0.000 0.995 40 T CB 0.634 69.370 68.868 -0.221 0.000 1.077 40 T HN -0.119 7.914 8.240 -0.345 0.000 0.531 41 L N 1.233 122.205 121.223 -0.418 0.000 2.401 41 L HA 0.303 4.430 4.340 -0.356 0.000 0.266 41 L C -1.204 175.415 176.870 -0.418 0.000 0.991 41 L CA -0.288 54.227 54.840 -0.542 0.000 0.818 41 L CB 2.923 44.404 42.059 -0.962 0.000 1.321 41 L HN 0.236 8.241 8.230 -0.375 0.000 0.413 42 E N 0.441 120.498 120.200 -0.238 0.000 2.285 42 E HA 0.207 4.547 4.350 -0.018 0.000 0.254 42 E C -0.538 176.036 176.600 -0.044 0.000 1.011 42 E CA -1.301 55.049 56.400 -0.082 0.000 0.873 42 E CB 2.196 31.869 29.700 -0.046 0.000 1.229 42 E HN 0.029 8.255 8.360 -0.222 0.000 0.422 43 E N 0.118 120.343 120.200 0.041 0.000 2.459 43 E HA -0.296 4.115 4.350 0.101 0.000 0.264 43 E C 0.505 177.114 176.600 0.016 0.000 1.055 43 E CA 2.040 58.478 56.400 0.065 0.000 0.957 43 E CB 0.034 29.786 29.700 0.087 0.000 0.952 43 E HN 0.303 8.700 8.360 0.060 0.000 0.448 44 G N 4.312 113.125 108.800 0.021 0.000 2.195 44 G HA2 -0.319 3.648 3.960 0.012 0.000 0.246 44 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.246 44 G C -0.763 174.125 174.900 -0.019 0.000 0.984 44 G CA -0.011 45.090 45.100 0.002 0.000 0.633 44 G HN 0.407 8.723 8.290 0.043 0.000 0.525 45 Q N 2.351 122.127 119.800 -0.040 0.000 2.257 45 Q HA -0.181 4.105 4.340 -0.090 0.000 0.273 45 Q C -1.504 174.486 176.000 -0.016 0.000 1.153 45 Q CA -0.024 55.733 55.803 -0.076 0.000 0.922 45 Q CB 0.131 28.755 28.738 -0.189 0.000 1.242 45 Q HN -0.549 7.618 8.270 -0.034 0.083 0.409 46 A N 8.238 131.048 122.820 -0.017 0.000 2.309 46 A HA 0.805 5.307 4.320 0.020 -0.170 0.298 46 A C -1.414 176.175 177.584 0.009 0.000 1.165 46 A CA -1.637 50.400 52.037 0.000 0.000 0.821 46 A CB 1.932 20.922 19.000 -0.017 0.000 1.102 46 A HN 0.228 8.358 8.150 -0.032 0.000 0.500 47 V N -2.651 117.284 119.914 0.036 0.000 3.160 47 V HA 0.701 4.991 4.120 0.032 -0.151 0.310 47 V C -2.127 173.941 176.094 -0.043 0.000 1.181 47 V CA -3.307 59.028 62.300 0.060 0.000 1.047 47 V CB 3.859 35.794 31.823 0.186 0.000 1.068 47 V HN 0.322 8.487 8.190 0.046 0.053 0.441 48 S N 0.526 116.204 115.700 -0.037 0.000 2.482 48 S HA 0.773 5.126 4.470 -0.419 -0.134 0.303 48 S C -1.069 173.485 174.600 -0.077 0.000 1.091 48 S CA -2.075 56.008 58.200 -0.196 0.000 1.057 48 S CB 1.551 64.687 63.200 -0.106 0.000 1.031 48 S HN 0.034 8.368 8.310 0.040 0.000 0.485 49 F N 1.377 121.329 119.950 0.003 0.000 3.052 49 F HA 0.487 5.018 4.527 0.007 0.000 0.323 49 F C -2.926 172.873 175.800 -0.001 0.000 1.178 49 F CA -1.454 56.549 58.000 0.004 0.000 0.892 49 F CB 2.162 41.164 39.000 0.005 0.000 1.416 49 F HN 0.746 8.532 8.300 -0.856 0.000 0.488 50 E N -1.627 118.854 120.200 0.469 0.000 2.437 50 E HA 0.247 4.738 4.350 0.235 0.000 0.238 50 E C -0.976 175.788 176.600 0.273 0.000 0.969 50 E CA -1.846 54.728 56.400 0.289 0.000 0.759 50 E CB -0.076 29.702 29.700 0.129 0.000 1.283 50 E HN 0.217 8.831 8.360 0.422 0.000 0.416 51 I N 5.599 126.373 120.570 0.339 0.000 2.683 51 I HA -0.176 4.089 4.170 -0.018 -0.106 0.286 51 I C 0.542 176.691 176.117 0.055 0.000 1.175 51 I CA 1.568 62.934 61.300 0.110 0.000 1.429 51 I CB 0.438 38.519 38.000 0.136 0.000 1.371 51 I HN 0.401 8.921 8.210 0.517 0.000 0.569 52 V N 6.082 125.996 119.914 0.000 0.000 3.240 52 V HA 0.583 4.708 4.120 0.008 0.000 0.306 52 V C -1.663 174.416 176.094 -0.025 0.000 1.227 52 V CA -3.275 59.021 62.300 -0.007 0.000 1.047 52 V CB 3.007 34.820 31.823 -0.016 0.000 1.203 52 V HN 0.466 8.636 8.190 -0.034 0.000 0.471 53 E N -0.370 119.814 120.200 -0.027 0.000 2.185 53 E HA 0.293 4.619 4.350 -0.040 0.000 0.261 53 E C -1.280 175.294 176.600 -0.044 0.000 0.879 53 E CA -0.444 55.936 56.400 -0.034 0.000 0.756 53 E CB 2.083 31.770 29.700 -0.021 0.000 1.152 53 E HN 0.132 8.479 8.360 -0.021 0.000 0.416 54 G N 3.025 111.789 108.800 -0.060 0.000 2.685 54 G HA2 0.264 4.190 3.960 -0.056 0.000 0.298 54 G HA3 0.264 4.174 3.960 -0.083 0.000 0.298 54 G C -0.016 174.843 174.900 -0.068 0.000 1.277 54 G CA -1.235 43.824 45.100 -0.068 0.000 0.986 54 G HN -0.112 8.036 8.290 -0.068 0.100 0.487 55 N N 0.032 118.692 118.700 -0.068 0.000 2.073 55 N HA -0.294 4.416 4.740 -0.049 0.000 0.199 55 N C 1.140 176.609 175.510 -0.068 0.000 1.023 55 N CA 2.191 55.204 53.050 -0.062 0.000 0.880 55 N CB 0.037 38.485 38.487 -0.064 0.000 1.052 55 N HN 0.229 8.568 8.380 -0.067 0.000 0.449 56 R N -1.055 119.389 120.500 -0.093 0.000 2.404 56 R HA -0.015 4.282 4.340 -0.072 0.000 0.236 56 R C -0.262 175.988 176.300 -0.084 0.000 1.044 56 R CA -0.664 55.379 56.100 -0.095 0.000 1.133 56 R CB -1.226 28.989 30.300 -0.142 0.000 1.142 56 R HN -0.139 8.064 8.270 -0.112 0.000 0.512 57 G N -0.017 108.741 108.800 -0.069 0.000 2.566 57 G HA2 -0.227 3.709 3.960 -0.040 0.000 0.599 57 G HA3 -0.227 3.704 3.960 -0.049 0.000 0.599 57 G C -2.712 172.147 174.900 -0.068 0.000 1.292 57 G CA -0.800 44.266 45.100 -0.055 0.000 0.922 57 G HN -0.189 7.864 8.290 -0.066 0.198 0.514 58 P HA 0.274 4.914 4.420 -0.052 -0.251 0.272 58 P C -1.316 175.925 177.300 -0.098 0.000 1.223 58 P CA -0.632 62.433 63.100 -0.057 0.000 0.784 58 P CB 0.892 32.575 31.700 -0.028 0.000 0.923 59 Q N -1.122 118.606 119.800 -0.119 0.000 2.545 59 Q HA 0.190 4.399 4.340 -0.218 0.000 0.273 59 Q C -1.695 174.166 176.000 -0.232 0.000 0.975 59 Q CA -0.538 55.153 55.803 -0.187 0.000 0.876 59 Q CB 4.753 33.383 28.738 -0.180 0.000 1.472 59 Q HN 0.083 8.299 8.270 -0.091 0.000 0.389 60 A N 2.044 124.614 122.820 -0.418 0.000 2.332 60 A HA 0.115 4.258 4.320 -0.294 0.000 0.258 60 A C -1.179 176.282 177.584 -0.205 0.000 1.087 60 A CA 0.562 52.314 52.037 -0.475 0.000 0.802 60 A CB 0.655 18.915 19.000 -1.233 0.000 1.042 60 A HN 0.649 8.513 8.150 -0.477 0.000 0.489 61 A N 0.633 123.403 122.820 -0.084 0.000 1.878 61 A HA 0.112 4.397 4.320 -0.058 0.000 0.201 61 A C -0.690 176.897 177.584 0.005 0.000 1.684 61 A CA 0.483 52.496 52.037 -0.041 0.000 1.113 61 A CB 1.420 20.400 19.000 -0.033 0.000 1.131 61 A HN 0.375 8.510 8.150 -0.025 0.000 0.472 62 N N 0.457 119.184 118.700 0.045 0.000 2.699 62 N HA 0.188 4.961 4.740 0.055 0.000 0.317 62 N C -1.068 174.511 175.510 0.115 0.000 1.661 62 N CA -0.648 52.443 53.050 0.067 0.000 0.979 62 N CB 0.782 39.303 38.487 0.057 0.000 1.329 62 N HN 0.030 8.445 8.380 0.059 0.000 0.497 63 V N 0.848 120.845 119.914 0.138 0.000 3.319 63 V HA 0.285 4.774 4.120 0.328 -0.171 0.303 63 V C 0.119 176.311 176.094 0.164 0.000 1.094 63 V CA 0.396 62.835 62.300 0.231 0.000 1.106 63 V CB 1.025 32.992 31.823 0.239 0.000 1.099 63 V HN -0.319 7.862 8.190 0.089 0.063 0.476 64 T N -0.019 114.631 114.554 0.159 0.000 2.762 64 T HA 0.272 4.841 4.350 0.109 -0.153 0.301 64 T C -1.386 173.365 174.700 0.085 0.000 1.299 64 T CA -1.576 60.587 62.100 0.105 0.000 1.005 64 T CB 2.805 71.717 68.868 0.073 0.000 1.377 64 T HN 0.304 8.662 8.240 0.196 0.000 0.504 65 K N 1.475 121.907 120.400 0.054 0.000 2.298 65 K HA -0.046 4.291 4.320 0.028 0.000 0.280 65 K C -0.761 175.843 176.600 0.007 0.000 1.032 65 K CA -0.305 55.996 56.287 0.024 0.000 0.958 65 K CB 0.856 33.357 32.500 0.002 0.000 0.978 65 K HN 0.429 8.711 8.250 0.053 0.000 0.472 66 E N 5.981 126.178 120.200 -0.006 0.000 2.168 66 E HA -0.261 4.074 4.350 -0.025 0.000 0.254 66 E C -0.511 176.077 176.600 -0.019 0.000 1.228 66 E CA 0.184 56.571 56.400 -0.021 0.000 0.956 66 E CB -1.088 28.594 29.700 -0.030 0.000 1.031 66 E HN -0.236 8.121 8.360 -0.004 0.000 0.441 67 A N 0.000 122.811 122.820 -0.015 0.000 2.254 67 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 67 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 67 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 67 A HN 0.000 8.142 8.150 -0.013 0.000 0.486