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 1psb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SELEKAVVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DSDGDGECDF QEFMAFVAMI TTACHEFFEH E 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 S HA 0.000 4.475 4.470 0.008 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 E N 2.610 122.813 120.200 0.006 0.000 2.049 2 E HA -0.168 4.187 4.350 0.008 0.000 0.198 2 E C 1.945 178.549 176.600 0.006 0.000 1.007 2 E CA 2.745 59.148 56.400 0.005 0.000 0.809 2 E CB -0.367 29.333 29.700 0.000 0.000 0.749 2 E HN 0.135 8.497 8.360 0.004 0.000 0.450 3 L N -1.971 119.254 121.223 0.003 0.000 2.012 3 L HA -0.308 4.032 4.340 0.001 0.000 0.210 3 L C 2.111 178.990 176.870 0.015 0.000 1.073 3 L CA 3.470 58.313 54.840 0.004 0.000 0.748 3 L CB -1.029 41.030 42.059 0.000 0.000 0.891 3 L HN -0.089 8.141 8.230 0.000 0.000 0.431 4 E N -0.830 119.380 120.200 0.016 0.000 2.085 4 E HA -0.393 3.974 4.350 0.028 0.000 0.194 4 E C 2.348 178.965 176.600 0.027 0.000 0.994 4 E CA 3.378 59.792 56.400 0.023 0.000 0.801 4 E CB -0.571 29.140 29.700 0.018 0.000 0.743 4 E HN 0.135 8.502 8.360 0.012 0.000 0.453 5 K N -0.386 120.027 120.400 0.022 0.000 2.002 5 K HA -0.314 4.021 4.320 0.025 0.000 0.209 5 K C 2.098 178.718 176.600 0.034 0.000 1.048 5 K CA 2.530 58.833 56.287 0.025 0.000 0.930 5 K CB -0.629 31.883 32.500 0.020 0.000 0.714 5 K HN 0.001 8.169 8.250 0.017 0.093 0.438 6 A N -0.484 122.354 122.820 0.030 0.000 1.873 6 A HA -0.368 3.974 4.320 0.035 0.000 0.218 6 A C 2.100 179.719 177.584 0.059 0.000 1.193 6 A CA 3.332 55.390 52.037 0.034 0.000 0.629 6 A CB -0.796 18.214 19.000 0.016 0.000 0.826 6 A HN 0.151 8.314 8.150 0.022 0.000 0.447 7 V N -0.468 119.482 119.914 0.061 0.000 2.233 7 V HA -0.500 3.691 4.120 0.118 0.000 0.247 7 V C 2.036 178.200 176.094 0.116 0.000 1.050 7 V CA 4.981 67.339 62.300 0.096 0.000 1.010 7 V CB 0.016 31.885 31.823 0.077 0.000 0.637 7 V HN 0.141 8.248 8.190 0.044 0.109 0.444 8 V N -2.853 117.107 119.914 0.076 0.000 2.490 8 V HA -0.515 3.641 4.120 0.060 0.000 0.250 8 V C 1.398 177.533 176.094 0.068 0.000 1.061 8 V CA 4.137 66.472 62.300 0.059 0.000 1.064 8 V CB -0.827 31.013 31.823 0.029 0.000 0.670 8 V HN 0.333 8.450 8.190 0.058 0.108 0.461 9 A N 1.137 124.002 122.820 0.074 0.000 1.865 9 A HA -0.365 3.996 4.320 0.069 0.000 0.217 9 A C 1.856 179.520 177.584 0.133 0.000 1.191 9 A CA 3.332 55.419 52.037 0.084 0.000 0.623 9 A CB -0.660 18.381 19.000 0.069 0.000 0.826 9 A HN 0.116 8.300 8.150 0.066 0.005 0.444 10 L N -1.657 119.678 121.223 0.187 0.000 1.990 10 L HA -0.510 4.039 4.340 0.348 0.000 0.213 10 L C 2.342 179.436 176.870 0.374 0.000 1.072 10 L CA 3.211 58.253 54.840 0.336 0.000 0.755 10 L CB -0.396 41.895 42.059 0.386 0.000 0.889 10 L HN -0.010 8.250 8.230 0.154 0.062 0.432 11 I N -1.085 119.644 120.570 0.265 0.000 2.127 11 I HA -0.683 3.363 4.170 -0.208 0.000 0.241 11 I C 1.888 178.036 176.117 0.052 0.000 1.075 11 I CA 4.383 65.701 61.300 0.031 0.000 1.334 11 I CB -0.462 37.513 38.000 -0.041 0.000 1.040 11 I HN 0.384 8.738 8.210 0.241 0.000 0.405 12 D N -0.396 120.041 120.400 0.061 0.000 2.084 12 D HA -0.309 4.320 4.640 -0.018 0.000 0.194 12 D C 2.233 178.604 176.300 0.118 0.000 0.990 12 D CA 3.599 57.626 54.000 0.045 0.000 0.826 12 D CB 0.055 40.869 40.800 0.023 0.000 0.971 12 D HN 0.116 8.414 8.370 0.065 0.111 0.453 13 V N 0.001 119.985 119.914 0.117 0.000 2.255 13 V HA -0.479 3.720 4.120 0.131 0.000 0.247 13 V C 1.852 177.951 176.094 0.009 0.000 1.051 13 V CA 4.397 66.737 62.300 0.067 0.000 1.018 13 V CB -0.537 31.291 31.823 0.008 0.000 0.641 13 V HN 0.099 8.360 8.190 0.117 0.000 0.445 14 F N 0.521 120.381 119.950 -0.150 0.000 2.069 14 F HA -0.518 3.753 4.527 -0.426 0.000 0.298 14 F C 1.328 177.060 175.800 -0.114 0.000 1.113 14 F CA 4.065 61.887 58.000 -0.297 0.000 1.214 14 F CB -0.039 38.694 39.000 -0.446 0.000 0.978 14 F HN 0.132 8.563 8.300 0.218 0.000 0.474 15 H N 1.006 120.129 119.070 0.088 0.000 2.289 15 H HA -0.329 4.456 4.556 0.035 -0.207 0.296 15 H C 2.592 177.880 175.328 -0.066 0.000 1.091 15 H CA 4.072 60.120 56.048 -0.000 0.000 1.274 15 H CB 0.194 29.939 29.762 -0.027 0.000 1.364 15 H HN 0.276 8.636 8.280 0.318 0.111 0.490 16 Q N -2.413 117.534 119.800 0.245 0.000 2.050 16 Q HA -0.297 4.152 4.340 0.182 0.000 0.202 16 Q C 3.088 179.128 176.000 0.067 0.000 0.980 16 Q CA 2.424 58.334 55.803 0.178 0.000 0.840 16 Q CB -0.733 28.111 28.738 0.176 0.000 0.898 16 Q HN 0.148 8.576 8.270 0.263 0.000 0.424 17 Y N 1.314 121.518 120.300 -0.160 0.000 2.128 17 Y HA -0.310 4.153 4.550 -0.145 0.000 0.284 17 Y C 3.048 178.763 175.900 -0.308 0.000 1.154 17 Y CA 2.699 60.672 58.100 -0.212 0.000 1.149 17 Y CB -0.652 37.678 38.460 -0.217 0.000 0.976 17 Y HN -0.132 8.394 8.280 0.410 0.000 0.505 18 S N -1.109 114.395 115.700 -0.327 0.000 2.440 18 S HA -0.252 3.979 4.470 -0.398 0.000 0.238 18 S C 2.508 176.937 174.600 -0.285 0.000 1.010 18 S CA 2.542 60.480 58.200 -0.436 0.000 0.972 18 S CB -0.511 62.254 63.200 -0.725 0.000 0.774 18 S HN 0.532 8.496 8.310 -0.399 0.107 0.501 19 G N 0.085 108.741 108.800 -0.240 0.000 2.484 19 G HA2 -0.046 3.777 3.960 -0.228 0.000 0.218 19 G HA3 -0.046 3.818 3.960 -0.160 0.000 0.218 19 G C 0.593 175.410 174.900 -0.139 0.000 1.130 19 G CA 0.917 45.900 45.100 -0.194 0.000 0.784 19 G HN -0.121 7.852 8.290 -0.194 0.200 0.543 20 R N -0.010 120.409 120.500 -0.136 0.000 2.057 20 R HA -0.160 4.115 4.340 -0.107 0.000 0.229 20 R C 0.890 177.130 176.300 -0.101 0.000 1.136 20 R CA 2.204 58.233 56.100 -0.119 0.000 0.952 20 R CB 0.713 30.927 30.300 -0.144 0.000 0.848 20 R HN -0.363 7.657 8.270 -0.147 0.161 0.430 21 E N -0.947 119.192 120.200 -0.103 0.000 2.316 21 E HA 0.145 4.451 4.350 -0.074 0.000 0.254 21 E C -1.425 175.120 176.600 -0.093 0.000 0.902 21 E CA -0.715 55.635 56.400 -0.083 0.000 0.801 21 E CB 2.110 31.771 29.700 -0.065 0.000 1.270 21 E HN -0.797 7.492 8.360 -0.119 0.000 0.414 22 G N 2.860 111.609 108.800 -0.086 0.000 2.292 22 G HA2 -0.192 3.736 3.960 -0.054 0.000 0.194 22 G HA3 -0.192 3.952 3.960 -0.114 -0.252 0.194 22 G C -2.358 172.490 174.900 -0.087 0.000 1.329 22 G CA 0.180 45.230 45.100 -0.084 0.000 1.100 22 G HN -0.002 8.241 8.290 -0.079 0.000 0.470 23 D N 1.346 121.686 120.400 -0.100 0.000 3.449 23 D HA 0.280 4.828 4.640 -0.153 0.000 0.262 23 D C -0.191 175.980 176.300 -0.214 0.000 1.343 23 D CA -0.640 53.282 54.000 -0.129 0.000 0.787 23 D CB -0.012 40.747 40.800 -0.069 0.000 1.412 23 D HN -0.297 8.014 8.370 -0.099 0.000 0.652 24 K N -2.139 118.069 120.400 -0.320 0.000 5.503 24 K HA -0.515 3.579 4.320 -0.662 -0.171 0.447 24 K C 0.281 176.764 176.600 -0.195 0.000 0.396 24 K CA 3.518 59.481 56.287 -0.540 0.000 1.904 24 K CB -1.816 30.191 32.500 -0.821 0.000 0.786 24 K HN 0.365 8.312 8.250 -0.293 0.128 0.639 25 H N -2.135 116.951 119.070 0.026 0.000 2.551 25 H HA 0.109 4.821 4.556 0.259 0.000 0.266 25 H C -0.750 174.824 175.328 0.409 0.000 0.964 25 H CA 0.793 56.972 56.048 0.218 0.000 1.180 25 H CB 0.796 30.619 29.762 0.103 0.000 1.408 25 H HN 0.022 8.155 8.280 -0.082 0.099 0.563 26 K N -3.109 117.486 120.400 0.325 0.000 2.581 26 K HA 0.602 5.363 4.320 0.446 -0.174 0.249 26 K C -1.538 175.035 176.600 -0.045 0.000 0.966 26 K CA -1.742 54.685 56.287 0.233 0.000 0.811 26 K CB 2.549 35.146 32.500 0.161 0.000 1.223 26 K HN -0.262 7.996 8.250 0.115 0.062 0.438 27 L N 5.694 126.844 121.223 -0.122 0.000 2.281 27 L HA 0.160 4.312 4.340 -0.312 0.000 0.285 27 L C -0.833 175.988 176.870 -0.081 0.000 1.074 27 L CA -0.325 54.375 54.840 -0.233 0.000 0.817 27 L CB 0.608 42.504 42.059 -0.272 0.000 1.168 27 L HN 0.852 9.141 8.230 0.098 0.000 0.434 28 K N 5.060 125.414 120.400 -0.077 0.000 2.230 28 K HA -0.019 4.413 4.320 -0.023 -0.126 0.253 28 K C 1.500 178.079 176.600 -0.035 0.000 1.008 28 K CA 0.182 56.444 56.287 -0.041 0.000 0.910 28 K CB 1.416 33.891 32.500 -0.042 0.000 0.994 28 K HN 0.058 8.245 8.250 -0.105 0.000 0.495 29 K N 3.426 123.814 120.400 -0.021 0.000 2.113 29 K HA -0.421 3.887 4.320 -0.020 0.000 0.208 29 K C 2.105 178.695 176.600 -0.016 0.000 1.047 29 K CA 3.958 60.234 56.287 -0.017 0.000 0.928 29 K CB -0.658 31.836 32.500 -0.010 0.000 0.716 29 K HN 0.182 8.422 8.250 -0.015 0.000 0.446 30 S N -0.504 115.185 115.700 -0.018 0.000 2.353 30 S HA -0.288 4.177 4.470 -0.008 0.000 0.222 30 S C 2.202 176.797 174.600 -0.009 0.000 1.035 30 S CA 2.909 61.100 58.200 -0.015 0.000 1.025 30 S CB -0.668 62.518 63.200 -0.024 0.000 0.902 30 S HN 0.272 8.551 8.310 -0.022 0.018 0.440 31 E N 2.062 122.249 120.200 -0.022 0.000 2.072 31 E HA -0.185 4.181 4.350 0.028 0.000 0.190 31 E C 2.280 178.888 176.600 0.014 0.000 0.982 31 E CA 1.970 58.368 56.400 -0.004 0.000 0.803 31 E CB -0.575 29.090 29.700 -0.058 0.000 0.755 31 E HN -0.489 7.757 8.360 -0.037 0.092 0.453 32 L N 0.474 121.683 121.223 -0.023 0.000 2.012 32 L HA -0.311 4.016 4.340 -0.022 0.000 0.210 32 L C 1.515 178.383 176.870 -0.004 0.000 1.073 32 L CA 3.090 57.915 54.840 -0.024 0.000 0.748 32 L CB -0.439 41.593 42.059 -0.045 0.000 0.891 32 L HN 0.504 8.606 8.230 -0.035 0.106 0.431 33 K N -0.517 119.885 120.400 0.002 0.000 2.001 33 K HA -0.515 3.814 4.320 0.013 0.000 0.214 33 K C 1.645 178.273 176.600 0.047 0.000 1.050 33 K CA 4.087 60.385 56.287 0.018 0.000 0.934 33 K CB -0.224 32.284 32.500 0.013 0.000 0.718 33 K HN 0.332 8.468 8.250 -0.005 0.110 0.443 34 E N 0.054 120.290 120.200 0.061 0.000 2.038 34 E HA -0.398 3.998 4.350 0.076 0.000 0.195 34 E C 2.091 178.787 176.600 0.159 0.000 1.000 34 E CA 3.162 59.621 56.400 0.098 0.000 0.803 34 E CB 0.003 29.755 29.700 0.087 0.000 0.750 34 E HN -0.151 8.236 8.360 0.045 0.000 0.448 35 L N 0.028 121.358 121.223 0.179 0.000 1.997 35 L HA -0.332 4.076 4.340 0.113 0.000 0.216 35 L C 1.886 178.801 176.870 0.075 0.000 1.074 35 L CA 3.296 58.192 54.840 0.093 0.000 0.763 35 L CB -0.609 41.439 42.059 -0.019 0.000 0.890 35 L HN 0.253 8.466 8.230 0.160 0.113 0.434 36 I N -1.238 119.377 120.570 0.074 0.000 2.099 36 I HA -0.696 3.537 4.170 0.106 0.000 0.239 36 I C 2.358 178.534 176.117 0.098 0.000 1.066 36 I CA 4.422 65.775 61.300 0.089 0.000 1.324 36 I CB -0.487 37.557 38.000 0.073 0.000 1.037 36 I HN 0.355 8.599 8.210 0.057 0.000 0.401 37 N N -0.558 118.196 118.700 0.089 0.000 2.061 37 N HA -0.437 4.354 4.740 0.084 0.000 0.193 37 N C 2.124 177.691 175.510 0.096 0.000 1.030 37 N CA 4.003 57.104 53.050 0.086 0.000 0.856 37 N CB -0.286 38.244 38.487 0.071 0.000 1.023 37 N HN 0.099 8.527 8.380 0.080 0.000 0.424 38 N N -1.108 117.659 118.700 0.113 0.000 2.250 38 N HA -0.154 4.651 4.740 0.108 0.000 0.181 38 N C 1.449 177.031 175.510 0.120 0.000 1.017 38 N CA 2.825 55.952 53.050 0.129 0.000 0.866 38 N CB 0.531 39.137 38.487 0.198 0.000 0.985 38 N HN 0.273 8.617 8.380 0.122 0.109 0.429 39 E N -3.018 117.242 120.200 0.100 0.000 2.367 39 E HA 0.130 4.527 4.350 0.080 0.000 0.204 39 E C 0.581 177.217 176.600 0.059 0.000 0.840 39 E CA 0.506 56.945 56.400 0.066 0.000 1.051 39 E CB 1.406 31.107 29.700 0.002 0.000 1.051 39 E HN 0.192 8.506 8.360 0.097 0.105 0.509 40 L N 0.576 121.843 121.223 0.073 0.000 2.627 40 L HA 0.085 4.411 4.340 -0.023 0.000 0.232 40 L C 0.644 177.618 176.870 0.174 0.000 1.150 40 L CA -0.278 54.607 54.840 0.075 0.000 0.917 40 L CB -0.052 42.072 42.059 0.107 0.000 1.104 40 L HN -0.067 8.104 8.230 0.087 0.111 0.445 41 S N 1.261 117.061 115.700 0.166 0.000 2.407 41 S HA -0.381 4.260 4.470 0.140 -0.088 0.235 41 S C 1.714 176.452 174.600 0.229 0.000 1.036 41 S CA 4.093 62.393 58.200 0.167 0.000 1.013 41 S CB -0.741 62.537 63.200 0.129 0.000 0.820 41 S HN 0.011 8.305 8.310 0.133 0.096 0.476 42 H N 0.585 119.773 119.070 0.196 0.000 2.448 42 H HA -0.027 4.593 4.556 0.107 0.000 0.292 42 H C 1.269 176.728 175.328 0.218 0.000 1.035 42 H CA 1.692 57.858 56.048 0.196 0.000 1.349 42 H CB 0.126 30.029 29.762 0.236 0.000 1.425 42 H HN -0.169 8.314 8.280 0.402 0.038 0.539 43 F N -2.862 117.177 119.950 0.149 0.000 2.262 43 F HA -0.050 4.488 4.527 0.018 0.000 0.292 43 F C 0.413 176.251 175.800 0.063 0.000 1.081 43 F CA 2.423 60.456 58.000 0.054 0.000 1.355 43 F CB 1.103 40.110 39.000 0.010 0.000 1.069 43 F HN -0.499 8.056 8.300 0.610 0.110 0.506 44 L N -2.190 119.204 121.223 0.286 0.000 2.346 44 L HA 0.294 4.724 4.340 0.150 0.000 0.276 44 L C -1.945 175.014 176.870 0.148 0.000 1.006 44 L CA -1.531 53.421 54.840 0.186 0.000 0.817 44 L CB 2.783 44.958 42.059 0.192 0.000 1.272 44 L HN -0.024 8.285 8.230 0.310 0.107 0.421 45 E N 0.740 121.002 120.200 0.103 0.000 2.392 45 E HA -0.094 4.304 4.350 0.079 0.000 0.256 45 E C -0.677 175.968 176.600 0.076 0.000 1.145 45 E CA -0.753 55.693 56.400 0.077 0.000 0.929 45 E CB 0.518 30.247 29.700 0.050 0.000 0.998 45 E HN 0.004 8.421 8.360 0.093 0.000 0.442 46 E N -0.117 120.120 120.200 0.061 0.000 2.459 46 E HA -0.193 4.252 4.350 0.067 -0.055 0.264 46 E C -1.130 175.501 176.600 0.052 0.000 1.055 46 E CA 0.498 56.932 56.400 0.057 0.000 0.957 46 E CB 0.246 29.973 29.700 0.045 0.000 0.952 46 E HN 0.191 8.583 8.360 0.053 0.000 0.448 47 I N 3.377 123.977 120.570 0.050 0.000 2.537 47 I HA 0.276 4.472 4.170 0.042 0.000 0.276 47 I C -0.154 175.983 176.117 0.034 0.000 1.063 47 I CA -1.102 60.224 61.300 0.044 0.000 1.144 47 I CB 0.260 38.289 38.000 0.049 0.000 1.252 47 I HN 0.595 9.243 8.210 0.052 -0.407 0.480 48 K N 5.700 126.117 120.400 0.028 0.000 2.228 48 K HA -0.194 4.139 4.320 0.021 0.000 0.202 48 K C 0.078 176.690 176.600 0.019 0.000 1.051 48 K CA 2.270 58.570 56.287 0.022 0.000 0.960 48 K CB -0.026 32.485 32.500 0.019 0.000 0.743 48 K HN 0.355 8.622 8.250 0.029 0.000 0.458 49 E N 0.466 120.679 120.200 0.021 0.000 1.833 49 E HA -0.149 4.211 4.350 0.016 0.000 0.258 49 E C 0.462 177.072 176.600 0.017 0.000 1.257 49 E CA -0.079 56.332 56.400 0.019 0.000 1.003 49 E CB -1.977 27.736 29.700 0.022 0.000 1.068 49 E HN -0.239 8.109 8.360 0.025 0.027 0.422 50 Q N 3.437 123.245 119.800 0.013 0.000 2.248 50 Q HA -0.408 3.937 4.340 0.009 0.000 0.208 50 Q C 1.875 177.881 176.000 0.009 0.000 0.984 50 Q CA 3.099 58.907 55.803 0.009 0.000 0.875 50 Q CB -0.199 28.543 28.738 0.006 0.000 0.910 50 Q HN 0.048 8.286 8.270 0.012 0.039 0.433 51 E N -0.255 119.952 120.200 0.011 0.000 2.051 51 E HA -0.270 4.087 4.350 0.011 0.000 0.192 51 E C 2.488 179.097 176.600 0.015 0.000 0.991 51 E CA 2.843 59.251 56.400 0.012 0.000 0.799 51 E CB -0.376 29.332 29.700 0.013 0.000 0.748 51 E HN 0.189 8.516 8.360 0.012 0.040 0.449 52 V N -0.664 119.262 119.914 0.019 0.000 2.407 52 V HA -0.378 3.758 4.120 0.027 0.000 0.245 52 V C 1.580 177.687 176.094 0.021 0.000 1.041 52 V CA 4.069 66.385 62.300 0.025 0.000 1.040 52 V CB 0.102 31.944 31.823 0.033 0.000 0.671 52 V HN -0.166 7.920 8.190 0.019 0.116 0.455 53 V N -1.183 118.739 119.914 0.013 0.000 2.282 53 V HA -0.549 3.566 4.120 -0.010 0.000 0.249 53 V C 1.273 177.362 176.094 -0.008 0.000 1.057 53 V CA 4.332 66.630 62.300 -0.003 0.000 1.032 53 V CB -1.151 30.671 31.823 -0.003 0.000 0.645 53 V HN -0.262 7.938 8.190 0.016 0.000 0.447 54 D N -0.058 120.343 120.400 0.001 0.000 2.123 54 D HA -0.344 4.295 4.640 -0.002 0.000 0.196 54 D C 1.571 177.875 176.300 0.008 0.000 0.992 54 D CA 3.733 57.734 54.000 0.002 0.000 0.833 54 D CB -0.018 40.785 40.800 0.005 0.000 0.954 54 D HN -0.650 7.723 8.370 0.004 0.000 0.455 55 K N 0.230 120.638 120.400 0.014 0.000 2.002 55 K HA -0.258 4.074 4.320 0.021 0.000 0.209 55 K C 2.504 179.121 176.600 0.028 0.000 1.048 55 K CA 2.514 58.814 56.287 0.022 0.000 0.930 55 K CB -0.243 32.273 32.500 0.027 0.000 0.714 55 K HN -0.145 7.935 8.250 0.015 0.179 0.438 56 V N -3.764 116.167 119.914 0.028 0.000 2.515 56 V HA -0.312 3.850 4.120 0.070 0.000 0.250 56 V C 1.743 177.843 176.094 0.008 0.000 1.058 56 V CA 3.172 65.497 62.300 0.042 0.000 1.064 56 V CB -0.210 31.650 31.823 0.062 0.000 0.675 56 V HN 0.161 8.365 8.190 0.023 0.000 0.461 57 M N 1.794 121.382 119.600 -0.020 0.000 2.077 57 M HA -0.381 4.079 4.480 -0.033 0.000 0.261 57 M C 1.640 177.949 176.300 0.015 0.000 1.070 57 M CA 3.506 58.796 55.300 -0.016 0.000 1.125 57 M CB 0.261 32.850 32.600 -0.019 0.000 1.339 57 M HN 0.009 8.281 8.290 -0.021 0.006 0.409 58 E N -1.873 118.337 120.200 0.017 0.000 2.130 58 E HA -0.408 3.955 4.350 0.022 0.000 0.196 58 E C 1.539 178.156 176.600 0.029 0.000 0.998 58 E CA 2.659 59.072 56.400 0.022 0.000 0.806 58 E CB -0.116 29.596 29.700 0.019 0.000 0.738 58 E HN 0.358 8.609 8.360 0.012 0.116 0.459 59 T N -1.418 113.157 114.554 0.036 0.000 2.737 59 T HA -0.262 4.111 4.350 0.038 0.000 0.269 59 T C 1.143 175.871 174.700 0.048 0.000 1.040 59 T CA 3.000 65.126 62.100 0.044 0.000 1.142 59 T CB 0.128 69.032 68.868 0.060 0.000 0.861 59 T HN -0.047 8.208 8.240 0.034 0.006 0.456 60 L N -3.079 118.175 121.223 0.052 0.000 2.590 60 L HA 0.091 4.462 4.340 0.051 0.000 0.227 60 L C -0.521 176.377 176.870 0.047 0.000 1.099 60 L CA 0.045 54.918 54.840 0.055 0.000 0.872 60 L CB 0.696 42.801 42.059 0.077 0.000 1.088 60 L HN -0.280 7.836 8.230 0.047 0.142 0.479 61 D N 1.147 121.571 120.400 0.041 0.000 2.540 61 D HA -0.072 4.598 4.640 0.049 0.000 0.237 61 D C 0.783 177.103 176.300 0.034 0.000 1.181 61 D CA -0.417 53.607 54.000 0.040 0.000 1.119 61 D CB -1.523 39.297 40.800 0.033 0.000 1.119 61 D HN 0.091 8.285 8.370 0.037 0.199 0.498 62 S N 5.325 121.046 115.700 0.035 0.000 2.402 62 S HA -0.331 4.154 4.470 0.024 0.000 0.233 62 S C 0.883 175.499 174.600 0.027 0.000 1.030 62 S CA 2.986 61.203 58.200 0.028 0.000 1.003 62 S CB 0.153 63.369 63.200 0.027 0.000 0.813 62 S HN 0.486 8.765 8.310 0.040 0.054 0.477 63 D N -0.565 119.855 120.400 0.033 0.000 2.323 63 D HA 0.042 4.698 4.640 0.027 0.000 0.209 63 D C 0.414 176.729 176.300 0.025 0.000 0.973 63 D CA -0.377 53.642 54.000 0.031 0.000 0.874 63 D CB 0.331 41.155 40.800 0.040 0.000 0.930 63 D HN -0.587 7.900 8.370 0.040 -0.093 0.521 64 G N -1.550 107.266 108.800 0.025 0.000 2.356 64 G HA2 -0.418 3.632 3.960 0.021 0.000 0.296 64 G HA3 -0.418 3.552 3.960 0.018 0.000 0.296 64 G C -0.240 174.671 174.900 0.018 0.000 1.022 64 G CA 0.728 45.841 45.100 0.020 0.000 0.961 64 G HN -0.429 7.902 8.290 0.029 -0.024 0.510 65 D N 0.168 120.581 120.400 0.021 0.000 2.501 65 D HA 0.173 4.821 4.640 0.014 0.000 0.224 65 D C -0.433 175.875 176.300 0.014 0.000 1.202 65 D CA -1.708 52.302 54.000 0.017 0.000 0.829 65 D CB 0.611 41.423 40.800 0.020 0.000 1.023 65 D HN -0.291 8.626 8.370 0.025 -0.531 0.499 66 G N -0.255 108.553 108.800 0.014 0.000 2.198 66 G HA2 -0.533 3.433 3.960 0.009 0.000 0.257 66 G HA3 -0.533 3.430 3.960 0.005 0.000 0.257 66 G C -1.848 173.056 174.900 0.007 0.000 1.042 66 G CA 0.950 46.056 45.100 0.009 0.000 0.791 66 G HN 0.095 8.578 8.290 0.017 -0.183 0.502 67 E N -2.485 117.726 120.200 0.018 0.000 2.450 67 E HA 0.591 5.051 4.350 0.010 -0.104 0.272 67 E C -1.579 175.051 176.600 0.050 0.000 0.967 67 E CA -2.597 53.818 56.400 0.025 0.000 0.818 67 E CB 3.045 32.762 29.700 0.028 0.000 1.401 67 E HN -0.795 7.707 8.360 0.025 -0.127 0.450 68 C N 0.565 119.915 119.300 0.084 0.000 2.431 68 C HA 0.200 4.725 4.460 0.107 0.000 0.321 68 C C -1.369 173.769 174.990 0.247 0.000 1.202 68 C CA -1.141 57.958 59.018 0.135 0.000 1.398 68 C CB 3.812 31.622 27.740 0.117 0.000 2.047 68 C HN 0.616 8.788 8.230 0.076 0.105 0.465 69 D N 7.054 127.584 120.400 0.217 0.000 2.357 69 D HA 0.035 5.026 4.640 0.345 -0.144 0.242 69 D C 1.164 177.624 176.300 0.267 0.000 1.153 69 D CA 0.462 54.620 54.000 0.264 0.000 0.918 69 D CB 1.495 42.382 40.800 0.146 0.000 1.181 69 D HN 0.266 8.726 8.370 0.150 0.000 0.435 70 F N 4.149 124.071 119.950 -0.047 0.000 2.115 70 F HA -0.481 3.229 4.527 -1.362 0.000 0.300 70 F C 1.374 177.069 175.800 -0.176 0.000 1.092 70 F CA 3.415 61.049 58.000 -0.611 0.000 1.245 70 F CB 0.278 38.862 39.000 -0.695 0.000 0.995 70 F HN 0.734 9.265 8.300 0.386 0.000 0.481 71 Q N -1.391 118.348 119.800 -0.102 0.000 2.045 71 Q HA -0.478 3.731 4.340 -0.217 0.000 0.206 71 Q C 2.066 178.011 176.000 -0.091 0.000 0.991 71 Q CA 3.924 59.651 55.803 -0.127 0.000 0.851 71 Q CB -0.251 28.468 28.738 -0.030 0.000 0.911 71 Q HN 0.481 9.175 8.270 0.047 -0.396 0.418 72 E N -0.333 119.873 120.200 0.011 0.000 2.077 72 E HA -0.300 4.072 4.350 0.036 0.000 0.193 72 E C 2.189 178.853 176.600 0.107 0.000 0.989 72 E CA 2.235 58.672 56.400 0.061 0.000 0.800 72 E CB -0.667 29.090 29.700 0.094 0.000 0.746 72 E HN -0.479 7.808 8.360 0.047 0.101 0.452 73 F N 2.802 122.716 119.950 -0.061 0.000 2.065 73 F HA -0.438 4.125 4.527 0.060 0.000 0.298 73 F C 1.664 177.391 175.800 -0.122 0.000 1.112 73 F CA 3.661 61.636 58.000 -0.042 0.000 1.212 73 F CB 0.229 39.222 39.000 -0.012 0.000 0.975 73 F HN 0.250 8.680 8.300 0.217 0.000 0.476 74 M N -1.423 117.998 119.600 -0.298 0.000 2.108 74 M HA -0.525 3.645 4.480 -0.518 0.000 0.261 74 M C 2.195 178.350 176.300 -0.240 0.000 1.066 74 M CA 1.488 56.545 55.300 -0.405 0.000 1.107 74 M CB -1.710 30.606 32.600 -0.473 0.000 1.356 74 M HN 0.428 8.422 8.290 -0.313 0.108 0.406 75 A N -0.166 122.575 122.820 -0.132 0.000 1.883 75 A HA -0.290 3.976 4.320 -0.089 0.000 0.217 75 A C 1.763 179.325 177.584 -0.038 0.000 1.186 75 A CA 3.092 55.090 52.037 -0.067 0.000 0.624 75 A CB -1.082 17.908 19.000 -0.017 0.000 0.822 75 A HN 0.248 8.260 8.150 -0.121 0.065 0.444 76 F N -0.266 119.591 119.950 -0.155 0.000 2.069 76 F HA -0.434 4.041 4.527 -0.086 0.000 0.298 76 F C 1.443 177.120 175.800 -0.204 0.000 1.113 76 F CA 3.672 61.587 58.000 -0.142 0.000 1.214 76 F CB 0.337 39.274 39.000 -0.106 0.000 0.978 76 F HN 0.050 8.249 8.300 0.130 0.179 0.474 77 V N 0.094 119.858 119.914 -0.249 0.000 2.324 77 V HA -0.628 3.248 4.120 -0.407 0.000 0.250 77 V C 1.631 177.553 176.094 -0.288 0.000 1.060 77 V CA 5.069 67.145 62.300 -0.374 0.000 1.042 77 V CB -0.621 30.900 31.823 -0.504 0.000 0.650 77 V HN 0.473 8.436 8.190 -0.199 0.107 0.450 78 A N 0.221 122.908 122.820 -0.222 0.000 1.865 78 A HA -0.411 3.826 4.320 -0.138 0.000 0.217 78 A C 2.031 179.528 177.584 -0.145 0.000 1.191 78 A CA 3.539 55.482 52.037 -0.155 0.000 0.623 78 A CB -0.597 18.330 19.000 -0.122 0.000 0.826 78 A HN 0.256 8.091 8.150 -0.215 0.186 0.444 79 M N -3.271 116.225 119.600 -0.175 0.000 2.132 79 M HA -0.394 4.024 4.480 -0.103 0.000 0.263 79 M C 1.967 178.161 176.300 -0.176 0.000 1.065 79 M CA 3.800 59.006 55.300 -0.156 0.000 1.122 79 M CB -0.154 32.359 32.600 -0.145 0.000 1.365 79 M HN -0.695 7.481 8.290 -0.190 0.000 0.411 80 I N 0.884 121.267 120.570 -0.311 0.000 2.127 80 I HA -0.508 3.550 4.170 -0.186 0.000 0.241 80 I C 2.349 178.453 176.117 -0.022 0.000 1.075 80 I CA 3.540 64.696 61.300 -0.240 0.000 1.334 80 I CB -1.516 36.203 38.000 -0.467 0.000 1.040 80 I HN 0.340 8.278 8.210 -0.454 0.000 0.405 81 T N 2.246 116.771 114.554 -0.050 0.000 2.720 81 T HA -0.435 4.011 4.350 0.159 0.000 0.268 81 T C 2.253 176.999 174.700 0.078 0.000 1.037 81 T CA 5.216 67.342 62.100 0.044 0.000 1.144 81 T CB -0.221 68.628 68.868 -0.031 0.000 0.864 81 T HN 0.461 8.498 8.240 -0.154 0.110 0.444 82 T N 4.589 119.158 114.554 0.025 0.000 2.684 82 T HA -0.523 3.880 4.350 0.088 0.000 0.267 82 T C 1.530 176.280 174.700 0.083 0.000 1.036 82 T CA 5.290 67.417 62.100 0.046 0.000 1.148 82 T CB -0.256 68.602 68.868 -0.018 0.000 0.863 82 T HN 0.076 8.122 8.240 -0.033 0.174 0.436 83 A N 1.373 124.224 122.820 0.052 0.000 1.883 83 A HA -0.279 4.080 4.320 0.065 0.000 0.217 83 A C 1.587 179.252 177.584 0.136 0.000 1.186 83 A CA 3.415 55.494 52.037 0.069 0.000 0.624 83 A CB -1.016 18.000 19.000 0.027 0.000 0.822 83 A HN 0.408 8.564 8.150 0.011 0.000 0.444 84 C N -2.257 117.135 119.300 0.154 0.000 2.422 84 C HA -0.431 4.168 4.460 0.233 0.000 0.279 84 C C 1.810 176.949 174.990 0.248 0.000 1.305 84 C CA 3.842 62.986 59.018 0.209 0.000 1.757 84 C CB -0.253 27.605 27.740 0.196 0.000 1.962 84 C HN -0.032 8.221 8.230 0.145 0.064 0.499 85 H N 1.432 120.559 119.070 0.095 0.000 2.357 85 H HA -0.270 4.294 4.556 0.012 0.000 0.301 85 H C 2.107 177.482 175.328 0.077 0.000 1.082 85 H CA 3.707 59.779 56.048 0.040 0.000 1.342 85 H CB 0.066 29.809 29.762 -0.032 0.000 1.389 85 H HN 0.374 8.591 8.280 0.228 0.199 0.511 86 E N -1.092 119.265 120.200 0.263 0.000 2.058 86 E HA -0.411 4.038 4.350 0.165 0.000 0.194 86 E C 2.754 179.463 176.600 0.181 0.000 0.997 86 E CA 2.696 59.205 56.400 0.181 0.000 0.801 86 E CB -0.163 29.608 29.700 0.118 0.000 0.746 86 E HN 0.032 8.527 8.360 0.225 0.000 0.450 87 F N 2.437 122.446 119.950 0.099 0.000 2.065 87 F HA -0.389 4.170 4.527 0.054 0.000 0.298 87 F C 1.129 176.999 175.800 0.116 0.000 1.112 87 F CA 2.139 60.181 58.000 0.071 0.000 1.212 87 F CB -0.270 38.730 39.000 0.001 0.000 0.975 87 F HN 0.150 8.634 8.300 0.307 0.000 0.476 88 F N -0.998 118.547 119.950 -0.675 0.000 2.307 88 F HA -0.473 3.310 4.527 -1.241 0.000 0.301 88 F C 1.401 176.957 175.800 -0.407 0.000 1.076 88 F CA 3.149 60.699 58.000 -0.750 0.000 1.383 88 F CB 0.076 38.768 39.000 -0.514 0.000 1.055 88 F HN 0.476 8.605 8.300 0.003 0.173 0.526 89 E N -2.901 117.305 120.200 0.010 0.000 2.130 89 E HA -0.285 4.110 4.350 0.076 0.000 0.196 89 E C 0.526 177.074 176.600 -0.086 0.000 0.998 89 E CA 2.153 58.568 56.400 0.025 0.000 0.806 89 E CB 0.076 29.829 29.700 0.088 0.000 0.738 89 E HN -0.604 7.668 8.360 0.086 0.139 0.459 90 H N 0.163 119.089 119.070 -0.240 0.000 2.340 90 H HA 0.193 4.624 4.556 -0.209 0.000 0.233 90 H C -0.664 174.412 175.328 -0.421 0.000 1.435 90 H CA -1.347 54.561 56.048 -0.234 0.000 1.389 90 H CB -0.620 29.093 29.762 -0.083 0.000 1.491 90 H HN -0.161 7.908 8.280 -0.133 0.132 0.518 91 E N 0.000 119.764 120.200 -0.727 0.000 2.725 91 E HA 0.000 3.577 4.350 -1.289 0.000 0.291 91 E CA 0.000 55.936 56.400 -0.774 0.000 0.976 91 E CB 0.000 29.206 29.700 -0.823 0.000 0.812 91 E HN 0.000 7.917 8.360 -0.738 0.000 0.440