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 2ct5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSKV WKYFGFDTNA EGCILQWKKI YCRICMAQIA YSGNTSNLSY DATA SEQUENCE HLEKNHPEEF CEFVKSNSGP SSG 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 0.000 1 G HA3 0.000 3.940 3.960 -0.033 0.000 0.000 1 G C 0.000 174.851 174.900 -0.081 0.000 0.000 1 G CA 0.000 45.075 45.100 -0.041 0.000 0.000 2 S N -0.363 115.296 115.700 -0.070 0.000 3.039 2 S HA 0.191 4.588 4.470 -0.121 0.000 0.251 2 S C 0.408 174.970 174.600 -0.064 0.000 1.064 2 S CA -0.458 57.691 58.200 -0.086 0.000 0.822 2 S CB 1.226 64.379 63.200 -0.079 0.000 0.802 2 S HN -0.325 7.954 8.310 -0.051 0.000 0.519 3 S N 2.680 118.353 115.700 -0.045 0.000 3.072 3 S HA 0.067 4.515 4.470 -0.037 0.000 0.306 3 S C 0.165 174.749 174.600 -0.026 0.000 1.207 3 S CA 0.217 58.397 58.200 -0.034 0.000 1.008 3 S CB -1.088 62.096 63.200 -0.027 0.000 1.390 3 S HN -0.220 8.065 8.310 -0.042 0.000 0.523 4 G N 5.929 114.713 108.800 -0.027 0.000 2.867 4 G HA2 -0.122 3.830 3.960 -0.014 0.000 0.182 4 G HA3 -0.122 3.831 3.960 -0.012 0.000 0.182 4 G C -0.818 174.074 174.900 -0.013 0.000 1.029 4 G CA -0.390 44.700 45.100 -0.016 0.000 1.093 4 G HN -0.386 7.884 8.290 -0.034 0.000 0.585 5 S N 2.030 117.720 115.700 -0.018 0.000 2.480 5 S HA 0.267 4.735 4.470 -0.003 0.000 0.286 5 S C 0.673 175.280 174.600 0.012 0.000 1.180 5 S CA -0.441 57.753 58.200 -0.009 0.000 1.075 5 S CB 1.321 64.502 63.200 -0.032 0.000 0.996 5 S HN -0.016 8.280 8.310 -0.023 0.000 0.487 6 S N 5.312 121.031 115.700 0.032 0.000 2.351 6 S HA -0.089 4.397 4.470 0.027 0.000 0.220 6 S C 0.691 175.317 174.600 0.043 0.000 1.035 6 S CA 1.539 59.762 58.200 0.039 0.000 1.031 6 S CB 0.621 63.853 63.200 0.053 0.000 0.928 6 S HN 0.549 8.883 8.310 0.039 0.000 0.433 7 G N 0.291 109.131 108.800 0.067 0.000 4.918 7 G HA2 -0.025 3.968 3.960 0.055 0.000 0.220 7 G HA3 -0.025 3.974 3.960 0.065 0.000 0.220 7 G C -1.863 173.116 174.900 0.132 0.000 2.090 7 G CA -0.421 44.724 45.100 0.075 0.000 0.632 7 G HN -0.398 7.943 8.290 0.085 0.000 0.234 8 S N -0.759 115.032 115.700 0.151 0.000 2.811 8 S HA -0.049 4.654 4.470 0.388 0.000 0.325 8 S C 0.205 174.987 174.600 0.304 0.000 1.224 8 S CA 0.327 58.697 58.200 0.283 0.000 1.125 8 S CB 0.664 63.968 63.200 0.173 0.000 0.867 8 S HN -0.410 7.958 8.310 0.097 0.000 0.512 9 K N 5.964 126.603 120.400 0.397 0.000 2.474 9 K HA 0.016 4.503 4.320 0.278 0.000 0.202 9 K C -0.237 176.701 176.600 0.563 0.000 1.248 9 K CA 0.721 57.249 56.287 0.401 0.000 0.946 9 K CB 0.766 33.467 32.500 0.335 0.000 1.102 9 K HN 0.151 8.671 8.250 0.449 0.000 0.541 10 V N -0.245 120.018 119.914 0.582 0.000 3.292 10 V HA -0.164 4.052 4.120 0.161 0.000 0.372 10 V C -0.905 175.222 176.094 0.055 0.000 1.249 10 V CA 0.703 63.136 62.300 0.222 0.000 1.378 10 V CB -1.548 30.257 31.823 -0.030 0.000 1.245 10 V HN -0.012 8.526 8.190 0.581 0.000 0.467 11 W N -3.104 118.334 121.300 0.229 0.000 3.231 11 W HA 0.247 5.053 4.660 0.244 0.000 0.234 11 W C 0.138 176.662 176.519 0.010 0.000 1.099 11 W CA 0.214 57.647 57.345 0.148 0.000 1.467 11 W CB 1.858 31.356 29.460 0.063 0.000 0.800 11 W HN -0.890 7.420 8.180 0.421 0.122 0.739 12 K N -2.391 118.060 120.400 0.086 0.000 2.173 12 K HA -0.326 3.928 4.320 -0.110 0.000 0.207 12 K C 1.126 177.523 176.600 -0.340 0.000 1.046 12 K CA 2.425 58.587 56.287 -0.208 0.000 0.929 12 K CB -0.086 32.166 32.500 -0.413 0.000 0.720 12 K HN -0.328 8.010 8.250 0.147 0.000 0.453 13 Y N -4.105 116.104 120.300 -0.151 0.000 2.269 13 Y HA -0.216 4.137 4.550 -0.329 0.000 0.294 13 Y C 0.880 176.439 175.900 -0.569 0.000 1.120 13 Y CA 1.699 59.537 58.100 -0.437 0.000 1.159 13 Y CB 0.006 38.047 38.460 -0.699 0.000 1.024 13 Y HN -0.176 7.971 8.280 -0.185 0.022 0.532 14 F N -1.081 118.892 119.950 0.039 0.000 2.359 14 F HA 0.150 4.597 4.527 -0.134 0.000 0.355 14 F C -0.225 175.571 175.800 -0.007 0.000 1.132 14 F CA -1.131 56.821 58.000 -0.080 0.000 1.246 14 F CB -0.811 38.080 39.000 -0.183 0.000 1.569 14 F HN -0.472 7.825 8.300 0.113 0.071 0.561 15 G N 1.883 110.655 108.800 -0.048 0.000 2.422 15 G HA2 0.251 4.221 3.960 0.018 0.000 0.317 15 G HA3 0.251 4.119 3.960 -0.153 0.000 0.317 15 G C -1.448 173.270 174.900 -0.303 0.000 1.210 15 G CA -1.184 43.847 45.100 -0.116 0.000 0.930 15 G HN -0.545 7.639 8.290 -0.177 0.000 0.468 16 F N 4.425 124.299 119.950 -0.126 0.000 2.404 16 F HA 0.164 4.544 4.527 -0.245 0.000 0.359 16 F C -1.175 174.688 175.800 0.105 0.000 1.134 16 F CA -3.120 54.856 58.000 -0.041 0.000 1.160 16 F CB -0.341 38.723 39.000 0.107 0.000 1.186 16 F HN 0.281 8.368 8.300 -0.355 0.000 0.526 17 D N 7.383 127.933 120.400 0.251 0.000 2.540 17 D HA 0.121 4.779 4.640 0.030 0.000 0.251 17 D C -0.707 175.725 176.300 0.222 0.000 1.159 17 D CA -0.225 53.866 54.000 0.152 0.000 0.974 17 D CB -0.605 40.262 40.800 0.112 0.000 0.996 17 D HN 0.158 8.803 8.370 0.458 0.000 0.512 18 T N 1.683 116.383 114.554 0.243 0.000 2.876 18 T HA 0.184 4.628 4.350 0.156 0.000 0.289 18 T C -2.103 172.690 174.700 0.155 0.000 1.014 18 T CA -1.135 61.086 62.100 0.201 0.000 0.986 18 T CB 1.677 70.688 68.868 0.238 0.000 1.021 18 T HN -0.311 8.095 8.240 0.276 0.000 0.458 19 N N 4.307 123.073 118.700 0.109 0.000 2.578 19 N HA 0.052 4.851 4.740 0.099 0.000 0.282 19 N C -2.485 173.066 175.510 0.068 0.000 1.119 19 N CA 0.142 53.243 53.050 0.086 0.000 0.948 19 N CB 0.641 39.166 38.487 0.065 0.000 1.546 19 N HN 0.250 8.689 8.380 0.098 0.000 0.525 20 A N 3.197 126.058 122.820 0.068 0.000 2.483 20 A HA 0.208 4.555 4.320 0.045 0.000 0.294 20 A C -1.468 176.150 177.584 0.056 0.000 1.077 20 A CA -0.278 51.792 52.037 0.055 0.000 0.633 20 A CB 1.424 20.455 19.000 0.051 0.000 1.318 20 A HN -0.318 7.880 8.150 0.079 0.000 0.455 21 E N -1.072 119.155 120.200 0.046 0.000 2.164 21 E HA -0.363 4.012 4.350 0.042 0.000 0.206 21 E C 0.967 177.604 176.600 0.062 0.000 1.032 21 E CA 2.199 58.627 56.400 0.046 0.000 0.832 21 E CB -0.199 29.524 29.700 0.038 0.000 0.742 21 E HN 0.274 8.658 8.360 0.040 0.000 0.460 22 G N -1.589 107.254 108.800 0.072 0.000 2.396 22 G HA2 -0.157 3.866 3.960 0.106 0.000 0.214 22 G HA3 -0.157 3.859 3.960 0.094 0.000 0.214 22 G C -0.804 174.176 174.900 0.133 0.000 1.166 22 G CA -0.170 44.991 45.100 0.101 0.000 0.793 22 G HN -0.080 8.235 8.290 0.062 0.013 0.533 23 C N -0.612 118.759 119.300 0.118 0.000 4.056 23 C HA -0.357 4.179 4.460 0.127 0.000 0.302 23 C C 0.128 175.232 174.990 0.190 0.000 1.356 23 C CA 0.515 59.612 59.018 0.133 0.000 2.074 23 C CB -1.122 26.680 27.740 0.103 0.000 1.328 23 C HN -0.710 7.495 8.230 0.098 0.084 0.684 24 I N 0.766 121.461 120.570 0.208 0.000 2.502 24 I HA -0.330 4.124 4.170 0.473 0.000 0.258 24 I C 0.990 177.254 176.117 0.245 0.000 1.172 24 I CA 2.343 63.811 61.300 0.279 0.000 1.430 24 I CB -0.080 38.014 38.000 0.157 0.000 1.086 24 I HN 0.553 8.861 8.210 0.163 0.000 0.440 25 L N -4.324 117.029 121.223 0.216 0.000 2.103 25 L HA -0.357 4.113 4.340 0.217 0.000 0.215 25 L C 1.076 177.999 176.870 0.088 0.000 1.080 25 L CA 2.484 57.467 54.840 0.238 0.000 0.764 25 L CB -1.084 41.200 42.059 0.374 0.000 0.890 25 L HN -0.165 8.143 8.230 0.218 0.053 0.435 26 Q N -1.933 117.922 119.800 0.091 0.000 2.084 26 Q HA -0.292 4.041 4.340 -0.013 0.000 0.202 26 Q C 1.138 177.088 176.000 -0.083 0.000 0.978 26 Q CA 1.713 57.501 55.803 -0.025 0.000 0.844 26 Q CB -0.254 28.427 28.738 -0.095 0.000 0.898 26 Q HN -0.436 7.891 8.270 0.134 0.023 0.426 27 W N 0.549 121.818 121.300 -0.053 0.000 2.005 27 W HA -0.160 4.484 4.660 -0.027 0.000 0.358 27 W C 0.481 176.936 176.519 -0.107 0.000 1.343 27 W CA -0.251 57.062 57.345 -0.053 0.000 1.355 27 W CB 0.539 29.980 29.460 -0.032 0.000 1.263 27 W HN -0.518 7.729 8.180 0.268 0.094 0.643 28 K N 0.760 121.329 120.400 0.281 0.000 2.222 28 K HA -0.050 4.296 4.320 0.045 0.000 0.243 28 K C -1.276 175.395 176.600 0.118 0.000 1.160 28 K CA -0.153 56.228 56.287 0.157 0.000 1.090 28 K CB -1.315 31.326 32.500 0.236 0.000 1.694 28 K HN 0.139 8.680 8.250 0.485 0.000 0.361 29 K N 2.003 122.395 120.400 -0.014 0.000 2.471 29 K HA 0.306 4.664 4.320 0.063 0.000 0.252 29 K C -1.420 175.159 176.600 -0.034 0.000 0.938 29 K CA -0.756 55.538 56.287 0.012 0.000 0.796 29 K CB 2.156 34.683 32.500 0.044 0.000 1.161 29 K HN -0.516 7.603 8.250 -0.155 0.037 0.425 30 I N 4.231 124.842 120.570 0.067 0.000 2.689 30 I HA 0.293 4.567 4.170 0.172 0.000 0.299 30 I C -1.991 174.248 176.117 0.205 0.000 1.059 30 I CA -1.012 60.357 61.300 0.115 0.000 1.055 30 I CB 3.976 41.977 38.000 0.002 0.000 1.243 30 I HN 0.127 8.387 8.210 0.082 0.000 0.425 31 Y N 0.602 121.022 120.300 0.199 0.000 2.470 31 Y HA 0.274 5.009 4.550 0.118 -0.115 0.341 31 Y C -2.452 173.577 175.900 0.215 0.000 1.021 31 Y CA -2.132 56.067 58.100 0.165 0.000 1.025 31 Y CB 1.478 40.017 38.460 0.132 0.000 1.266 31 Y HN -0.287 7.988 8.280 -0.009 0.000 0.448 32 C N 7.109 126.603 119.300 0.323 0.000 2.492 32 C HA 0.250 4.721 4.460 0.019 0.000 0.362 32 C C 1.104 176.252 174.990 0.263 0.000 1.207 32 C CA -1.169 57.952 59.018 0.172 0.000 1.626 32 C CB -1.019 26.788 27.740 0.110 0.000 2.239 32 C HN 0.466 8.801 8.230 0.309 0.080 0.547 33 R N 8.763 129.353 120.500 0.151 0.000 2.096 33 R HA -0.257 4.407 4.340 0.540 0.000 0.235 33 R C 1.844 178.225 176.300 0.135 0.000 1.127 33 R CA 2.922 59.186 56.100 0.274 0.000 0.968 33 R CB -0.657 29.739 30.300 0.159 0.000 0.861 33 R HN 0.312 8.539 8.270 -0.072 0.000 0.440 34 I N 0.069 120.655 120.570 0.028 0.000 2.087 34 I HA -0.426 3.716 4.170 -0.046 0.000 0.240 34 I C 0.916 177.078 176.117 0.074 0.000 1.054 34 I CA 2.535 63.815 61.300 -0.034 0.000 1.311 34 I CB 0.025 37.869 38.000 -0.260 0.000 1.024 34 I HN 0.103 8.281 8.210 -0.034 0.012 0.402 35 C N -4.766 114.657 119.300 0.204 0.000 2.563 35 C HA 0.236 4.805 4.460 0.182 0.000 0.307 35 C C 0.046 175.145 174.990 0.181 0.000 1.371 35 C CA -2.408 56.750 59.018 0.233 0.000 1.772 35 C CB -0.804 27.137 27.740 0.335 0.000 2.283 35 C HN -0.243 8.135 8.230 0.246 0.000 0.570 36 M N 0.393 120.098 119.600 0.175 0.000 2.173 36 M HA -0.524 4.102 4.480 0.195 -0.029 0.197 36 M C -1.135 175.248 176.300 0.138 0.000 0.296 36 M CA 1.079 56.467 55.300 0.146 0.000 0.385 36 M CB -1.634 31.008 32.600 0.070 0.000 1.141 36 M HN -0.264 7.910 8.290 0.175 0.221 0.938 37 A N -2.493 120.451 122.820 0.208 0.000 2.288 37 A HA 0.367 4.762 4.320 0.125 0.000 0.328 37 A C -2.277 175.430 177.584 0.206 0.000 1.123 37 A CA -1.257 50.886 52.037 0.177 0.000 0.861 37 A CB 3.257 22.379 19.000 0.204 0.000 1.272 37 A HN 0.123 8.330 8.150 0.259 0.098 0.490 38 Q N -0.708 119.179 119.800 0.146 0.000 2.333 38 Q HA 0.117 4.602 4.340 0.241 0.000 0.265 38 Q C -1.356 174.705 176.000 0.102 0.000 0.989 38 Q CA -0.474 55.419 55.803 0.151 0.000 0.842 38 Q CB 2.137 30.933 28.738 0.096 0.000 1.262 38 Q HN 0.178 8.518 8.270 0.115 0.000 0.451 39 I N 5.028 125.650 120.570 0.087 0.000 2.439 39 I HA 0.120 4.305 4.170 0.025 0.000 0.283 39 I C -1.658 174.465 176.117 0.011 0.000 1.023 39 I CA -1.111 60.193 61.300 0.007 0.000 1.100 39 I CB 2.400 40.322 38.000 -0.130 0.000 1.238 39 I HN 0.238 8.533 8.210 0.142 0.000 0.445 40 A N 7.463 130.300 122.820 0.027 0.000 2.445 40 A HA -0.109 4.253 4.320 0.069 0.000 0.242 40 A C -1.066 176.559 177.584 0.069 0.000 1.075 40 A CA 0.012 52.078 52.037 0.049 0.000 0.777 40 A CB 0.577 19.597 19.000 0.034 0.000 1.013 40 A HN 0.056 8.222 8.150 0.028 0.000 0.493 41 Y N 4.499 124.767 120.300 -0.054 0.000 2.299 41 Y HA -0.008 4.460 4.550 -0.136 0.000 0.326 41 Y C -0.353 175.525 175.900 -0.038 0.000 1.164 41 Y CA 0.088 58.147 58.100 -0.069 0.000 1.234 41 Y CB 1.138 39.585 38.460 -0.022 0.000 1.219 41 Y HN 0.376 8.775 8.280 0.198 0.000 0.497 42 S N 5.897 121.267 115.700 -0.551 0.000 2.786 42 S HA 0.199 4.491 4.470 -0.295 0.000 0.307 42 S C 0.623 174.816 174.600 -0.680 0.000 1.121 42 S CA -1.408 56.517 58.200 -0.459 0.000 0.975 42 S CB 2.387 65.433 63.200 -0.255 0.000 1.220 42 S HN 0.105 8.064 8.310 -0.586 0.000 0.550 43 G N -1.329 107.260 108.800 -0.352 0.000 2.597 43 G HA2 -0.257 3.572 3.960 -0.219 0.000 0.222 43 G HA3 -0.257 3.607 3.960 -0.160 0.000 0.222 43 G C -0.149 174.584 174.900 -0.280 0.000 1.135 43 G CA 1.293 46.238 45.100 -0.258 0.000 0.759 43 G HN 0.441 8.585 8.290 -0.243 0.000 0.595 44 N N -3.116 115.416 118.700 -0.279 0.000 3.102 44 N HA 0.233 4.960 4.740 -0.022 0.000 0.299 44 N C -1.293 174.180 175.510 -0.062 0.000 1.482 44 N CA -1.138 51.847 53.050 -0.107 0.000 0.785 44 N CB 2.729 41.211 38.487 -0.007 0.000 1.680 44 N HN -0.716 7.481 8.380 -0.280 0.015 0.594 45 T N -1.474 113.154 114.554 0.122 0.000 3.406 45 T HA 0.111 4.538 4.350 0.129 0.000 0.244 45 T C 0.415 175.135 174.700 0.033 0.000 0.949 45 T CA -0.007 62.151 62.100 0.096 0.000 0.926 45 T CB -1.229 67.676 68.868 0.061 0.000 1.089 45 T HN 0.376 8.709 8.240 0.155 0.000 0.604 46 S N 2.794 118.504 115.700 0.016 0.000 2.377 46 S HA -0.154 4.370 4.470 0.090 0.000 0.223 46 S C 1.442 176.073 174.600 0.051 0.000 1.030 46 S CA 3.935 62.160 58.200 0.041 0.000 0.970 46 S CB 0.302 63.506 63.200 0.006 0.000 0.830 46 S HN -0.669 7.511 8.310 -0.019 0.118 0.473 47 N N 0.788 119.488 118.700 0.001 0.000 2.216 47 N HA -0.188 4.657 4.740 0.174 0.000 0.183 47 N C 1.785 177.302 175.510 0.012 0.000 1.017 47 N CA 3.199 56.289 53.050 0.067 0.000 0.861 47 N CB -0.237 38.256 38.487 0.010 0.000 0.986 47 N HN -0.409 7.944 8.380 -0.044 0.000 0.428 48 L N -1.903 119.188 121.223 -0.220 0.000 1.997 48 L HA -0.379 3.284 4.340 -1.128 0.000 0.216 48 L C 1.760 178.521 176.870 -0.182 0.000 1.074 48 L CA 3.358 57.828 54.840 -0.617 0.000 0.763 48 L CB -0.981 40.665 42.059 -0.688 0.000 0.890 48 L HN -0.012 8.111 8.230 -0.178 0.000 0.434 49 S N -1.447 114.249 115.700 -0.007 0.000 2.345 49 S HA -0.346 4.171 4.470 0.078 0.000 0.219 49 S C 1.870 176.617 174.600 0.245 0.000 1.031 49 S CA 2.837 61.138 58.200 0.169 0.000 0.984 49 S CB -0.050 63.337 63.200 0.312 0.000 0.874 49 S HN -0.775 7.525 8.310 -0.017 0.000 0.451 50 Y N 5.204 125.552 120.300 0.080 0.000 2.062 50 Y HA -0.520 3.943 4.550 -0.144 0.000 0.276 50 Y C 1.532 177.392 175.900 -0.068 0.000 1.189 50 Y CA 2.769 60.842 58.100 -0.045 0.000 1.130 50 Y CB -0.503 37.939 38.460 -0.030 0.000 0.959 50 Y HN -0.755 7.706 8.280 0.301 0.000 0.499 51 H N -1.148 117.680 119.070 -0.404 0.000 2.325 51 H HA -0.494 3.594 4.556 -0.779 0.000 0.293 51 H C 2.032 177.158 175.328 -0.338 0.000 1.106 51 H CA 4.190 59.977 56.048 -0.436 0.000 1.247 51 H CB -0.139 29.596 29.762 -0.045 0.000 1.359 51 H HN 0.206 8.576 8.280 0.146 -0.002 0.488 52 L N -2.310 118.809 121.223 -0.174 0.000 2.027 52 L HA -0.273 3.914 4.340 -0.359 -0.062 0.206 52 L C 1.786 178.432 176.870 -0.373 0.000 1.074 52 L CA 2.718 57.442 54.840 -0.193 0.000 0.745 52 L CB -0.340 41.781 42.059 0.103 0.000 0.898 52 L HN -0.464 7.786 8.230 0.171 0.083 0.433 53 E N -2.424 117.397 120.200 -0.633 0.000 2.236 53 E HA -0.394 3.085 4.350 -1.452 0.000 0.205 53 E C 1.480 177.721 176.600 -0.599 0.000 1.028 53 E CA 2.669 58.398 56.400 -1.119 0.000 0.827 53 E CB 0.057 28.938 29.700 -1.365 0.000 0.735 53 E HN -0.209 7.861 8.360 -0.484 0.000 0.470 54 K N -4.711 115.349 120.400 -0.568 0.000 2.306 54 K HA 0.101 4.221 4.320 -0.333 0.000 0.200 54 K C 1.195 177.535 176.600 -0.433 0.000 1.083 54 K CA 0.993 57.015 56.287 -0.442 0.000 0.959 54 K CB 0.538 32.758 32.500 -0.466 0.000 0.994 54 K HN -0.627 7.182 8.250 -0.676 0.036 0.492 55 N N -0.940 117.393 118.700 -0.611 0.000 2.093 55 N HA -0.189 4.212 4.740 -0.565 0.000 0.191 55 N C -0.336 174.794 175.510 -0.633 0.000 1.062 55 N CA 2.282 54.893 53.050 -0.732 0.000 0.854 55 N CB 0.749 38.514 38.487 -1.203 0.000 1.043 55 N HN 0.120 7.904 8.380 -0.728 0.159 0.438 56 H N -1.249 117.670 119.070 -0.252 0.000 2.746 56 H HA 0.464 4.960 4.556 -0.100 0.000 0.269 56 H C -1.248 174.031 175.328 -0.080 0.000 1.248 56 H CA -2.969 53.002 56.048 -0.129 0.000 1.258 56 H CB 0.106 29.808 29.762 -0.099 0.000 1.441 56 H HN -0.061 7.882 8.280 -0.561 0.000 0.508 57 P HA -0.025 4.427 4.420 0.053 0.000 0.230 57 P C 1.017 178.392 177.300 0.124 0.000 1.158 57 P CA 1.553 64.685 63.100 0.053 0.000 0.769 57 P CB 0.468 32.170 31.700 0.003 0.000 0.807 58 E N 0.056 120.318 120.200 0.103 0.000 2.060 58 E HA -0.256 4.146 4.350 0.086 0.000 0.189 58 E C 1.714 178.369 176.600 0.091 0.000 0.974 58 E CA 3.663 60.117 56.400 0.090 0.000 0.808 58 E CB -0.646 29.095 29.700 0.069 0.000 0.768 58 E HN 0.287 8.651 8.360 0.102 0.056 0.453 59 E N -0.791 119.450 120.200 0.067 0.000 2.107 59 E HA -0.213 4.175 4.350 0.064 0.000 0.191 59 E C 2.168 178.749 176.600 -0.031 0.000 0.982 59 E CA 2.081 58.466 56.400 -0.024 0.000 0.809 59 E CB -0.629 28.930 29.700 -0.235 0.000 0.756 59 E HN -0.063 8.346 8.360 0.082 0.000 0.459 60 F N 0.895 120.788 119.950 -0.095 0.000 2.091 60 F HA -0.350 4.150 4.527 -0.045 0.000 0.299 60 F C 1.581 177.445 175.800 0.107 0.000 1.103 60 F CA 3.628 61.623 58.000 -0.009 0.000 1.228 60 F CB 0.116 39.110 39.000 -0.011 0.000 0.984 60 F HN -0.379 8.037 8.300 0.192 0.000 0.477 61 C N -1.525 117.824 119.300 0.083 0.000 2.413 61 C HA -0.542 3.853 4.460 -0.108 0.000 0.278 61 C C 1.179 176.147 174.990 -0.037 0.000 1.224 61 C CA 3.773 62.784 59.018 -0.012 0.000 1.732 61 C CB -0.137 27.649 27.740 0.076 0.000 2.050 61 C HN -0.644 7.724 8.230 0.230 0.000 0.463 62 E N -2.637 117.588 120.200 0.041 0.000 2.171 62 E HA -0.332 4.042 4.350 0.039 0.000 0.197 62 E C 1.237 177.891 176.600 0.090 0.000 0.997 62 E CA 2.455 58.899 56.400 0.073 0.000 0.810 62 E CB 0.044 29.824 29.700 0.134 0.000 0.738 62 E HN -0.813 7.587 8.360 0.067 0.000 0.467 63 F N -1.792 118.119 119.950 -0.064 0.000 2.416 63 F HA -0.130 4.434 4.527 0.061 0.000 0.296 63 F C 0.155 175.856 175.800 -0.164 0.000 1.099 63 F CA 1.651 59.622 58.000 -0.049 0.000 1.427 63 F CB 1.725 40.688 39.000 -0.062 0.000 1.079 63 F HN -0.543 7.728 8.300 0.151 0.119 0.536 64 V N 2.137 121.869 119.914 -0.302 0.000 2.071 64 V HA -0.108 3.718 4.120 -0.490 0.000 0.254 64 V C -1.197 174.738 176.094 -0.265 0.000 1.456 64 V CA 0.279 62.328 62.300 -0.419 0.000 1.383 64 V CB -1.608 29.834 31.823 -0.635 0.000 1.433 64 V HN -0.070 7.771 8.190 -0.226 0.214 0.499 65 K N 5.246 125.490 120.400 -0.260 0.000 2.360 65 K HA 0.272 4.522 4.320 -0.117 0.000 0.235 65 K C -0.924 175.595 176.600 -0.136 0.000 1.077 65 K CA -1.529 54.664 56.287 -0.156 0.000 1.035 65 K CB -1.610 30.815 32.500 -0.125 0.000 1.623 65 K HN -0.400 7.584 8.250 -0.369 0.045 0.462 66 S N 1.538 117.175 115.700 -0.106 0.000 2.499 66 S HA 0.061 4.480 4.470 -0.085 0.000 0.279 66 S C -0.030 174.541 174.600 -0.049 0.000 1.219 66 S CA -0.278 57.877 58.200 -0.075 0.000 1.062 66 S CB 0.801 63.967 63.200 -0.056 0.000 0.978 66 S HN 0.078 8.328 8.310 -0.100 0.000 0.489 67 N N 7.047 125.723 118.700 -0.041 0.000 2.949 67 N HA 0.217 4.941 4.740 -0.026 0.000 0.243 67 N C -1.182 174.317 175.510 -0.019 0.000 1.113 67 N CA 0.158 53.191 53.050 -0.028 0.000 0.980 67 N CB 0.445 38.915 38.487 -0.027 0.000 1.256 67 N HN 0.521 8.874 8.380 -0.046 0.000 0.508 68 S N -0.197 115.495 115.700 -0.014 0.000 2.656 68 S HA 0.063 4.529 4.470 -0.007 0.000 0.265 68 S C -0.525 174.072 174.600 -0.004 0.000 1.132 68 S CA -0.044 58.151 58.200 -0.008 0.000 0.819 68 S CB 1.720 64.916 63.200 -0.007 0.000 1.119 68 S HN -0.279 8.022 8.310 -0.015 0.000 0.476 69 G N 1.007 109.807 108.800 -0.001 0.000 2.562 69 G HA2 0.015 3.976 3.960 0.002 0.000 0.233 69 G HA3 0.015 3.976 3.960 0.003 0.000 0.233 69 G C -1.852 173.051 174.900 0.004 0.000 1.266 69 G CA -0.658 44.443 45.100 0.002 0.000 0.852 69 G HN -0.129 8.161 8.290 -0.001 0.000 0.581 70 P HA 0.045 4.471 4.420 0.011 0.000 0.271 70 P C -1.177 176.131 177.300 0.013 0.000 1.216 70 P CA -0.190 62.916 63.100 0.010 0.000 0.771 70 P CB 0.980 32.687 31.700 0.011 0.000 0.864 71 S N 0.532 116.243 115.700 0.018 0.000 2.638 71 S HA 0.145 4.625 4.470 0.017 0.000 0.298 71 S C 1.085 175.700 174.600 0.024 0.000 1.111 71 S CA -1.646 56.566 58.200 0.021 0.000 1.027 71 S CB 1.598 64.813 63.200 0.025 0.000 1.064 71 S HN -0.152 8.170 8.310 0.020 0.000 0.525 72 S N 2.088 117.802 115.700 0.022 0.000 2.399 72 S HA -0.209 4.272 4.470 0.019 0.000 0.235 72 S C 0.554 175.172 174.600 0.028 0.000 1.063 72 S CA 1.198 59.411 58.200 0.022 0.000 1.070 72 S CB 0.307 63.519 63.200 0.019 0.000 0.904 72 S HN 0.456 8.778 8.310 0.020 0.000 0.456 73 G N 0.000 108.822 108.800 0.036 0.000 5.446 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.988 3.960 0.046 0.000 0.244 73 G CA 0.000 45.129 45.100 0.049 0.000 0.502 73 G HN 0.000 8.304 8.290 0.035 0.007 0.925