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_B 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 4.482 4.470 0.020 0.000 0.327 1 S C 0.000 174.614 174.600 0.023 0.000 1.055 1 S CA 0.000 58.212 58.200 0.020 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 E N 2.693 122.909 120.200 0.025 0.000 2.038 2 E HA -0.157 4.209 4.350 0.027 0.000 0.195 2 E C 1.918 178.536 176.600 0.031 0.000 1.000 2 E CA 2.532 58.949 56.400 0.028 0.000 0.803 2 E CB -0.943 28.776 29.700 0.031 0.000 0.750 2 E HN 0.427 8.802 8.360 0.025 0.000 0.448 3 L N -3.608 117.635 121.223 0.033 0.000 2.131 3 L HA -0.063 4.300 4.340 0.038 0.000 0.210 3 L C 1.825 178.717 176.870 0.037 0.000 1.092 3 L CA 3.266 58.128 54.840 0.036 0.000 0.759 3 L CB -1.201 40.879 42.059 0.036 0.000 0.903 3 L HN -0.282 7.967 8.230 0.032 0.000 0.435 4 E N 0.493 120.712 120.200 0.032 0.000 2.077 4 E HA -0.395 3.975 4.350 0.033 0.000 0.193 4 E C 2.414 179.033 176.600 0.032 0.000 0.989 4 E CA 3.452 59.870 56.400 0.030 0.000 0.800 4 E CB -0.769 28.945 29.700 0.023 0.000 0.746 4 E HN 0.146 8.417 8.360 0.029 0.107 0.452 5 K N -0.607 119.811 120.400 0.030 0.000 2.009 5 K HA -0.296 4.040 4.320 0.026 0.000 0.210 5 K C 2.162 178.786 176.600 0.040 0.000 1.049 5 K CA 2.680 58.984 56.287 0.030 0.000 0.929 5 K CB -0.306 32.210 32.500 0.026 0.000 0.714 5 K HN 0.072 8.255 8.250 0.028 0.084 0.440 6 A N -0.481 122.364 122.820 0.042 0.000 1.873 6 A HA -0.300 4.049 4.320 0.048 0.000 0.218 6 A C 2.342 179.971 177.584 0.074 0.000 1.193 6 A CA 3.196 55.264 52.037 0.051 0.000 0.629 6 A CB -0.937 18.089 19.000 0.043 0.000 0.826 6 A HN 0.008 8.181 8.150 0.037 0.000 0.447 7 V N -0.688 119.270 119.914 0.073 0.000 2.231 7 V HA -0.470 3.724 4.120 0.124 0.000 0.248 7 V C 2.304 178.456 176.094 0.097 0.000 1.054 7 V CA 4.530 66.887 62.300 0.095 0.000 1.015 7 V CB -0.465 31.402 31.823 0.073 0.000 0.638 7 V HN 0.202 8.316 8.190 0.058 0.112 0.444 8 V N -2.106 117.845 119.914 0.060 0.000 2.490 8 V HA -0.407 3.729 4.120 0.028 0.000 0.250 8 V C 1.395 177.528 176.094 0.064 0.000 1.061 8 V CA 3.960 66.285 62.300 0.041 0.000 1.064 8 V CB -1.352 30.479 31.823 0.014 0.000 0.670 8 V HN 0.154 8.374 8.190 0.049 0.000 0.461 9 A N 0.520 123.387 122.820 0.079 0.000 1.877 9 A HA -0.351 4.021 4.320 0.086 0.000 0.216 9 A C 1.866 179.549 177.584 0.165 0.000 1.186 9 A CA 3.305 55.402 52.037 0.099 0.000 0.620 9 A CB -0.793 18.255 19.000 0.079 0.000 0.822 9 A HN 0.163 8.268 8.150 0.069 0.086 0.443 10 L N -1.743 119.606 121.223 0.211 0.000 1.990 10 L HA -0.514 4.072 4.340 0.411 0.000 0.213 10 L C 2.325 179.426 176.870 0.386 0.000 1.072 10 L CA 3.222 58.281 54.840 0.366 0.000 0.755 10 L CB -0.531 41.775 42.059 0.413 0.000 0.889 10 L HN 0.060 8.392 8.230 0.169 0.000 0.432 11 I N -0.676 120.024 120.570 0.217 0.000 2.127 11 I HA -0.677 3.388 4.170 -0.176 0.000 0.241 11 I C 1.701 177.889 176.117 0.118 0.000 1.075 11 I CA 4.839 66.146 61.300 0.011 0.000 1.334 11 I CB -0.366 37.567 38.000 -0.111 0.000 1.040 11 I HN -0.028 8.292 8.210 0.184 0.000 0.405 12 D N -0.257 120.218 120.400 0.125 0.000 2.084 12 D HA -0.236 4.516 4.640 0.186 0.000 0.194 12 D C 2.563 179.037 176.300 0.289 0.000 0.990 12 D CA 3.309 57.426 54.000 0.196 0.000 0.826 12 D CB 0.073 40.934 40.800 0.102 0.000 0.971 12 D HN 0.077 8.393 8.370 0.093 0.110 0.453 13 V N -0.061 119.983 119.914 0.215 0.000 2.255 13 V HA -0.599 3.577 4.120 0.094 0.000 0.247 13 V C 1.665 177.902 176.094 0.239 0.000 1.051 13 V CA 4.722 67.144 62.300 0.203 0.000 1.018 13 V CB 0.008 31.987 31.823 0.260 0.000 0.641 13 V HN -0.034 8.279 8.190 0.206 0.000 0.445 14 F N 0.206 120.204 119.950 0.081 0.000 2.069 14 F HA -0.517 3.930 4.527 -0.133 0.000 0.298 14 F C 1.221 177.002 175.800 -0.032 0.000 1.113 14 F CA 3.868 61.817 58.000 -0.085 0.000 1.214 14 F CB 0.129 38.990 39.000 -0.231 0.000 0.978 14 F HN 0.103 8.644 8.300 0.403 0.000 0.474 15 H N 1.122 120.304 119.070 0.187 0.000 2.352 15 H HA -0.391 4.400 4.556 0.124 -0.160 0.299 15 H C 2.268 177.558 175.328 -0.063 0.000 1.097 15 H CA 3.426 59.515 56.048 0.069 0.000 1.311 15 H CB -0.475 29.313 29.762 0.043 0.000 1.377 15 H HN 0.454 8.895 8.280 0.448 0.107 0.504 16 Q N -0.086 119.329 119.800 -0.641 0.000 2.045 16 Q HA -0.419 3.368 4.340 -0.921 0.000 0.206 16 Q C 2.170 177.848 176.000 -0.536 0.000 0.991 16 Q CA 3.311 58.697 55.803 -0.696 0.000 0.851 16 Q CB -0.096 28.335 28.738 -0.511 0.000 0.911 16 Q HN -0.014 8.140 8.270 -0.193 0.000 0.418 17 Y N -3.707 116.401 120.300 -0.320 0.000 2.184 17 Y HA -0.164 4.244 4.550 -0.237 0.000 0.290 17 Y C 3.001 178.690 175.900 -0.351 0.000 1.129 17 Y CA 2.791 60.706 58.100 -0.309 0.000 1.144 17 Y CB 0.223 38.494 38.460 -0.316 0.000 0.995 17 Y HN -0.563 7.574 8.280 -0.238 0.000 0.513 18 S N 0.234 115.739 115.700 -0.326 0.000 2.442 18 S HA -0.218 4.061 4.470 -0.318 0.000 0.236 18 S C 2.695 177.204 174.600 -0.152 0.000 1.007 18 S CA 2.425 60.429 58.200 -0.327 0.000 0.965 18 S CB -0.402 62.509 63.200 -0.483 0.000 0.773 18 S HN 0.544 8.498 8.310 -0.416 0.106 0.504 19 G N 0.432 109.129 108.800 -0.172 0.000 2.484 19 G HA2 -0.096 3.829 3.960 -0.059 0.000 0.218 19 G HA3 -0.096 3.759 3.960 -0.175 0.000 0.218 19 G C 0.632 175.471 174.900 -0.101 0.000 1.130 19 G CA 1.013 46.039 45.100 -0.124 0.000 0.784 19 G HN 0.138 8.238 8.290 -0.260 0.034 0.543 20 R N -0.108 120.325 120.500 -0.112 0.000 2.055 20 R HA -0.127 4.166 4.340 -0.079 0.000 0.226 20 R C 0.862 177.129 176.300 -0.056 0.000 1.135 20 R CA 2.055 58.107 56.100 -0.080 0.000 0.959 20 R CB 0.796 31.053 30.300 -0.071 0.000 0.854 20 R HN -0.324 7.699 8.270 -0.137 0.165 0.431 21 E N -0.686 119.480 120.200 -0.057 0.000 2.373 21 E HA 0.143 4.473 4.350 -0.034 0.000 0.251 21 E C -1.522 175.049 176.600 -0.049 0.000 0.923 21 E CA -0.726 55.648 56.400 -0.044 0.000 0.798 21 E CB 1.953 31.630 29.700 -0.039 0.000 1.303 21 E HN -0.771 7.546 8.360 -0.072 0.000 0.412 22 G N 2.391 111.173 108.800 -0.030 0.000 2.288 22 G HA2 -0.158 3.803 3.960 0.002 0.000 0.227 22 G HA3 -0.158 4.001 3.960 -0.029 -0.216 0.227 22 G C -2.076 172.831 174.900 0.011 0.000 1.339 22 G CA 0.128 45.221 45.100 -0.012 0.000 1.057 22 G HN 0.119 8.395 8.290 -0.022 0.000 0.470 23 D N 1.716 122.143 120.400 0.045 0.000 3.100 23 D HA 0.257 4.921 4.640 0.040 0.000 0.350 23 D C -0.455 175.915 176.300 0.117 0.000 1.310 23 D CA -0.073 53.966 54.000 0.065 0.000 0.741 23 D CB 1.065 41.905 40.800 0.067 0.000 1.248 23 D HN -0.019 8.388 8.370 0.063 0.000 0.527 24 K N -2.793 117.671 120.400 0.108 0.000 3.658 24 K HA -0.497 3.894 4.320 0.119 0.000 0.372 24 K C -0.801 176.023 176.600 0.374 0.000 0.598 24 K CA 3.340 59.735 56.287 0.180 0.000 1.635 24 K CB -1.547 31.057 32.500 0.174 0.000 1.178 24 K HN 0.525 8.698 8.250 0.041 0.101 0.470 25 H N -0.957 118.274 119.070 0.269 0.000 2.592 25 H HA 0.216 5.023 4.556 0.417 0.000 0.279 25 H C -1.652 173.968 175.328 0.487 0.000 1.089 25 H CA -0.304 55.962 56.048 0.363 0.000 1.150 25 H CB 1.287 31.140 29.762 0.153 0.000 1.575 25 H HN -0.152 8.223 8.280 0.348 0.114 0.547 26 K N 0.009 120.664 120.400 0.424 0.000 2.601 26 K HA 0.511 5.189 4.320 0.310 -0.172 0.249 26 K C -1.672 174.938 176.600 0.016 0.000 0.966 26 K CA -1.548 54.886 56.287 0.245 0.000 0.827 26 K CB 2.474 35.069 32.500 0.159 0.000 1.178 26 K HN 0.199 8.573 8.250 0.326 0.072 0.437 27 L N 5.261 126.453 121.223 -0.051 0.000 2.257 27 L HA 0.250 4.423 4.340 -0.279 0.000 0.290 27 L C -1.397 175.420 176.870 -0.089 0.000 1.044 27 L CA -0.610 54.108 54.840 -0.204 0.000 0.810 27 L CB 0.888 42.773 42.059 -0.291 0.000 1.193 27 L HN 1.009 9.307 8.230 0.115 0.000 0.425 28 K N 4.723 125.072 120.400 -0.085 0.000 2.107 28 K HA 0.174 4.471 4.320 -0.039 0.000 0.251 28 K C 1.367 177.922 176.600 -0.075 0.000 1.012 28 K CA -0.384 55.868 56.287 -0.058 0.000 0.920 28 K CB 2.266 34.740 32.500 -0.042 0.000 1.033 28 K HN -0.378 7.810 8.250 -0.103 0.000 0.478 29 K N 4.006 124.369 120.400 -0.061 0.000 2.113 29 K HA -0.406 3.865 4.320 -0.082 0.000 0.208 29 K C 1.797 178.351 176.600 -0.077 0.000 1.047 29 K CA 4.063 60.309 56.287 -0.069 0.000 0.928 29 K CB -0.677 31.793 32.500 -0.051 0.000 0.716 29 K HN 0.434 8.657 8.250 -0.046 0.000 0.446 30 S N 0.895 116.556 115.700 -0.065 0.000 2.359 30 S HA -0.328 4.109 4.470 -0.056 0.000 0.223 30 S C 2.223 176.771 174.600 -0.086 0.000 1.039 30 S CA 3.205 61.367 58.200 -0.062 0.000 1.042 30 S CB -0.852 62.322 63.200 -0.045 0.000 0.915 30 S HN 0.183 8.441 8.310 -0.056 0.019 0.439 31 E N 1.920 122.059 120.200 -0.102 0.000 2.046 31 E HA -0.150 4.283 4.350 -0.096 -0.141 0.190 31 E C 2.374 178.828 176.600 -0.245 0.000 0.982 31 E CA 1.804 58.120 56.400 -0.140 0.000 0.800 31 E CB -0.403 29.217 29.700 -0.134 0.000 0.756 31 E HN -0.361 7.843 8.360 -0.094 0.100 0.449 32 L N 0.273 121.373 121.223 -0.206 0.000 2.013 32 L HA -0.352 3.848 4.340 -0.234 0.000 0.212 32 L C 1.562 178.307 176.870 -0.208 0.000 1.073 32 L CA 3.143 57.859 54.840 -0.207 0.000 0.753 32 L CB -0.463 41.503 42.059 -0.155 0.000 0.890 32 L HN 0.529 8.551 8.230 -0.162 0.111 0.432 33 K N -1.115 119.187 120.400 -0.164 0.000 1.978 33 K HA -0.482 3.763 4.320 -0.125 0.000 0.214 33 K C 1.451 177.952 176.600 -0.165 0.000 1.049 33 K CA 4.034 60.239 56.287 -0.136 0.000 0.939 33 K CB -0.142 32.302 32.500 -0.094 0.000 0.721 33 K HN 0.254 8.310 8.250 -0.140 0.109 0.441 34 E N -0.420 119.667 120.200 -0.188 0.000 2.077 34 E HA -0.361 3.913 4.350 -0.126 0.000 0.193 34 E C 2.373 178.736 176.600 -0.396 0.000 0.989 34 E CA 2.648 58.926 56.400 -0.202 0.000 0.800 34 E CB -0.425 29.210 29.700 -0.109 0.000 0.746 34 E HN -0.530 7.730 8.360 -0.166 0.000 0.452 35 L N 0.773 121.571 121.223 -0.709 0.000 1.971 35 L HA -0.332 3.086 4.340 -1.536 0.000 0.215 35 L C 1.720 178.383 176.870 -0.345 0.000 1.072 35 L CA 3.269 57.562 54.840 -0.912 0.000 0.758 35 L CB -0.273 41.297 42.059 -0.816 0.000 0.889 35 L HN 0.237 7.992 8.230 -0.614 0.106 0.433 36 I N -1.513 118.940 120.570 -0.196 0.000 2.202 36 I HA -0.644 3.540 4.170 0.023 0.000 0.242 36 I C 2.130 178.222 176.117 -0.041 0.000 1.091 36 I CA 4.322 65.591 61.300 -0.052 0.000 1.368 36 I CB -0.508 37.467 38.000 -0.042 0.000 1.058 36 I HN 0.416 8.488 8.210 -0.229 0.000 0.410 37 N N -0.117 118.542 118.700 -0.069 0.000 2.043 37 N HA -0.451 4.286 4.740 -0.004 0.000 0.193 37 N C 1.689 177.177 175.510 -0.035 0.000 1.037 37 N CA 3.940 56.969 53.050 -0.035 0.000 0.851 37 N CB -0.205 38.259 38.487 -0.038 0.000 1.027 37 N HN 0.124 8.439 8.380 -0.107 0.000 0.422 38 N N -0.266 118.397 118.700 -0.062 0.000 2.084 38 N HA -0.323 4.413 4.740 -0.007 0.000 0.190 38 N C 1.952 177.440 175.510 -0.036 0.000 1.030 38 N CA 3.356 56.390 53.050 -0.027 0.000 0.849 38 N CB 0.444 38.937 38.487 0.011 0.000 1.012 38 N HN 0.154 8.359 8.380 -0.111 0.109 0.423 39 E N -2.067 118.104 120.200 -0.049 0.000 2.102 39 E HA -0.042 4.275 4.350 -0.055 0.000 0.190 39 E C 2.212 178.732 176.600 -0.133 0.000 0.971 39 E CA 1.125 57.493 56.400 -0.054 0.000 0.821 39 E CB 0.528 30.237 29.700 0.016 0.000 0.777 39 E HN 0.086 8.401 8.360 -0.075 0.000 0.460 40 L N 1.166 122.343 121.223 -0.077 0.000 2.955 40 L HA 0.155 4.346 4.340 -0.248 0.000 0.238 40 L C -0.270 176.595 176.870 -0.008 0.000 1.359 40 L CA -1.160 53.639 54.840 -0.068 0.000 1.214 40 L CB -2.208 39.908 42.059 0.095 0.000 1.600 40 L HN 0.247 8.347 8.230 -0.026 0.114 0.442 41 S N 0.792 116.430 115.700 -0.103 0.000 2.423 41 S HA -0.172 4.423 4.470 0.018 -0.115 0.231 41 S C 0.551 175.237 174.600 0.144 0.000 1.014 41 S CA 2.521 60.693 58.200 -0.047 0.000 0.965 41 S CB 0.389 63.488 63.200 -0.169 0.000 0.785 41 S HN -0.537 7.564 8.310 -0.204 0.086 0.495 42 H N -0.785 118.336 119.070 0.086 0.000 2.460 42 H HA 0.096 4.708 4.556 0.094 0.000 0.297 42 H C 0.835 176.291 175.328 0.213 0.000 1.023 42 H CA 0.263 56.394 56.048 0.138 0.000 1.321 42 H CB 0.303 30.158 29.762 0.156 0.000 1.455 42 H HN 0.196 8.398 8.280 -0.077 0.032 0.539 43 F N -1.600 118.387 119.950 0.062 0.000 2.095 43 F HA -0.228 4.269 4.527 -0.050 0.000 0.298 43 F C 0.587 176.376 175.800 -0.020 0.000 1.104 43 F CA 2.085 60.074 58.000 -0.017 0.000 1.232 43 F CB 0.323 39.295 39.000 -0.046 0.000 0.987 43 F HN -0.304 8.252 8.300 0.427 0.000 0.475 44 L N -3.467 117.883 121.223 0.212 0.000 2.319 44 L HA 0.161 4.552 4.340 0.086 0.000 0.267 44 L C -1.766 175.164 176.870 0.099 0.000 1.011 44 L CA -1.089 53.827 54.840 0.125 0.000 0.818 44 L CB 2.808 44.951 42.059 0.141 0.000 1.316 44 L HN -0.270 7.978 8.230 0.222 0.115 0.432 45 E N -0.103 120.137 120.200 0.067 0.000 2.349 45 E HA -0.029 4.359 4.350 0.062 0.000 0.262 45 E C -0.376 176.252 176.600 0.046 0.000 1.088 45 E CA -0.917 55.515 56.400 0.053 0.000 0.899 45 E CB 0.974 30.695 29.700 0.036 0.000 1.044 45 E HN -0.104 8.291 8.360 0.058 0.000 0.420 46 E N 2.468 122.690 120.200 0.037 0.000 2.729 46 E HA -0.221 4.306 4.350 0.023 -0.164 0.246 46 E C 0.655 177.264 176.600 0.016 0.000 0.984 46 E CA 1.001 57.415 56.400 0.024 0.000 0.951 46 E CB -0.018 29.695 29.700 0.021 0.000 0.914 46 E HN 0.231 8.614 8.360 0.040 0.000 0.509 47 I N 9.451 130.026 120.570 0.008 0.000 2.293 47 I HA -0.024 4.151 4.170 0.008 0.000 0.280 47 I C -0.830 175.282 176.117 -0.009 0.000 1.075 47 I CA -0.630 60.670 61.300 0.000 0.000 1.702 47 I CB -2.385 35.611 38.000 -0.007 0.000 1.477 47 I HN 0.507 9.079 8.210 0.004 -0.360 0.733 48 K N 2.702 123.101 120.400 -0.003 0.000 2.020 48 K HA -0.396 3.921 4.320 -0.006 0.000 0.212 48 K C 0.290 176.885 176.600 -0.009 0.000 1.050 48 K CA 2.894 59.178 56.287 -0.005 0.000 0.929 48 K CB 0.206 32.706 32.500 0.000 0.000 0.714 48 K HN -0.411 7.763 8.250 0.003 0.079 0.443 49 E N -2.148 118.047 120.200 -0.008 0.000 2.081 49 E HA -0.048 4.297 4.350 -0.009 0.000 0.270 49 E C 1.064 177.654 176.600 -0.016 0.000 1.180 49 E CA -0.772 55.623 56.400 -0.009 0.000 0.926 49 E CB -0.683 29.014 29.700 -0.005 0.000 1.035 49 E HN -0.212 8.145 8.360 -0.004 0.000 0.418 50 Q N 8.998 128.788 119.800 -0.018 0.000 2.197 50 Q HA -0.410 3.912 4.340 -0.030 0.000 0.207 50 Q C 1.482 177.469 176.000 -0.023 0.000 0.984 50 Q CA 3.419 59.208 55.803 -0.024 0.000 0.869 50 Q CB 0.136 28.861 28.738 -0.022 0.000 0.906 50 Q HN 0.575 8.836 8.270 -0.015 0.000 0.426 51 E N -0.765 119.425 120.200 -0.017 0.000 2.118 51 E HA -0.329 4.012 4.350 -0.015 0.000 0.195 51 E C 2.318 178.908 176.600 -0.017 0.000 0.992 51 E CA 3.272 59.663 56.400 -0.015 0.000 0.804 51 E CB -0.125 29.569 29.700 -0.010 0.000 0.741 51 E HN -0.137 8.571 8.360 -0.014 -0.356 0.458 52 V N -1.180 118.724 119.914 -0.016 0.000 2.407 52 V HA -0.366 3.746 4.120 -0.013 0.000 0.245 52 V C 1.372 177.447 176.094 -0.032 0.000 1.041 52 V CA 4.087 66.377 62.300 -0.017 0.000 1.040 52 V CB -0.073 31.745 31.823 -0.008 0.000 0.671 52 V HN -0.131 7.910 8.190 -0.015 0.140 0.455 53 V N -0.302 119.587 119.914 -0.042 0.000 2.332 53 V HA -0.612 3.459 4.120 -0.083 0.000 0.248 53 V C 1.114 177.167 176.094 -0.068 0.000 1.055 53 V CA 4.510 66.770 62.300 -0.067 0.000 1.038 53 V CB -0.408 31.373 31.823 -0.070 0.000 0.651 53 V HN -0.567 7.538 8.190 -0.035 0.065 0.450 54 D N -0.178 120.194 120.400 -0.047 0.000 2.104 54 D HA -0.431 4.183 4.640 -0.043 0.000 0.194 54 D C 1.563 177.842 176.300 -0.035 0.000 0.994 54 D CA 4.162 58.138 54.000 -0.039 0.000 0.830 54 D CB 0.079 40.862 40.800 -0.027 0.000 0.959 54 D HN 0.142 8.488 8.370 -0.040 0.000 0.452 55 K N 0.038 120.421 120.400 -0.028 0.000 2.032 55 K HA -0.297 4.015 4.320 -0.014 0.000 0.209 55 K C 2.211 178.797 176.600 -0.024 0.000 1.048 55 K CA 2.875 59.151 56.287 -0.019 0.000 0.927 55 K CB 0.056 32.550 32.500 -0.010 0.000 0.712 55 K HN -0.112 7.952 8.250 -0.026 0.171 0.441 56 V N -3.710 116.179 119.914 -0.042 0.000 2.407 56 V HA -0.298 3.815 4.120 -0.013 0.000 0.248 56 V C 2.162 178.205 176.094 -0.086 0.000 1.055 56 V CA 3.471 65.737 62.300 -0.057 0.000 1.049 56 V CB -1.074 30.693 31.823 -0.094 0.000 0.662 56 V HN 0.231 8.288 8.190 -0.046 0.105 0.455 57 M N -1.164 118.380 119.600 -0.094 0.000 2.099 57 M HA -0.295 4.135 4.480 -0.084 0.000 0.262 57 M C 1.820 178.105 176.300 -0.026 0.000 1.067 57 M CA 3.560 58.819 55.300 -0.069 0.000 1.124 57 M CB -0.428 32.134 32.600 -0.063 0.000 1.353 57 M HN -0.499 7.736 8.290 -0.091 0.000 0.410 58 E N -0.263 119.925 120.200 -0.020 0.000 2.097 58 E HA -0.365 3.984 4.350 -0.001 0.000 0.196 58 E C 1.905 178.507 176.600 0.003 0.000 1.000 58 E CA 2.761 59.158 56.400 -0.005 0.000 0.804 58 E CB -0.094 29.602 29.700 -0.006 0.000 0.740 58 E HN 0.266 8.502 8.360 -0.028 0.107 0.454 59 T N -0.953 113.603 114.554 0.004 0.000 2.737 59 T HA -0.216 4.143 4.350 0.015 0.000 0.269 59 T C 1.063 175.777 174.700 0.023 0.000 1.040 59 T CA 3.349 65.458 62.100 0.015 0.000 1.142 59 T CB 0.137 69.019 68.868 0.023 0.000 0.861 59 T HN 0.076 8.201 8.240 -0.004 0.113 0.456 60 L N -4.369 116.868 121.223 0.023 0.000 2.590 60 L HA 0.053 4.414 4.340 0.035 0.000 0.227 60 L C -0.294 176.594 176.870 0.030 0.000 1.099 60 L CA -0.326 54.533 54.840 0.033 0.000 0.872 60 L CB 0.641 42.728 42.059 0.047 0.000 1.088 60 L HN -0.387 7.700 8.230 0.010 0.149 0.479 61 D N 1.095 121.509 120.400 0.024 0.000 2.597 61 D HA 0.015 4.679 4.640 0.039 0.000 0.228 61 D C 1.251 177.570 176.300 0.031 0.000 1.120 61 D CA -0.935 53.083 54.000 0.029 0.000 1.083 61 D CB -1.520 39.292 40.800 0.020 0.000 1.116 61 D HN 0.078 8.340 8.370 0.015 0.117 0.487 62 S N 4.342 120.063 115.700 0.036 0.000 2.389 62 S HA -0.420 4.067 4.470 0.029 0.000 0.231 62 S C 1.185 175.808 174.600 0.037 0.000 1.052 62 S CA 3.107 61.328 58.200 0.035 0.000 1.053 62 S CB -0.080 63.144 63.200 0.040 0.000 0.886 62 S HN 0.279 8.552 8.310 0.038 0.060 0.456 63 D N 0.241 120.669 120.400 0.046 0.000 2.312 63 D HA -0.064 4.604 4.640 0.047 0.000 0.211 63 D C 0.376 176.698 176.300 0.036 0.000 0.964 63 D CA 0.791 54.820 54.000 0.048 0.000 0.877 63 D CB -0.192 40.647 40.800 0.065 0.000 0.924 63 D HN -0.527 7.909 8.370 0.053 -0.034 0.515 64 G N -1.054 107.764 108.800 0.030 0.000 2.390 64 G HA2 -0.358 3.668 3.960 0.019 0.000 0.299 64 G HA3 -0.358 3.614 3.960 0.020 0.000 0.299 64 G C -0.489 174.424 174.900 0.021 0.000 1.002 64 G CA 1.183 46.297 45.100 0.022 0.000 0.979 64 G HN -0.128 8.057 8.290 0.031 0.123 0.513 65 D N 0.015 120.430 120.400 0.026 0.000 2.474 65 D HA 0.016 4.668 4.640 0.021 0.000 0.213 65 D C 0.360 176.670 176.300 0.018 0.000 1.120 65 D CA -1.449 52.566 54.000 0.025 0.000 0.836 65 D CB 1.027 41.849 40.800 0.036 0.000 1.019 65 D HN -0.489 8.279 8.370 0.030 -0.380 0.507 66 G N -0.502 108.306 108.800 0.014 0.000 2.148 66 G HA2 -0.392 3.568 3.960 0.000 0.000 0.254 66 G HA3 -0.392 3.569 3.960 0.001 0.000 0.254 66 G C -2.513 172.388 174.900 0.002 0.000 0.981 66 G CA 0.737 45.839 45.100 0.004 0.000 0.670 66 G HN 0.294 8.946 8.290 0.016 -0.353 0.528 67 E N -2.880 117.329 120.200 0.015 0.000 2.290 67 E HA 0.458 4.912 4.350 -0.002 -0.106 0.274 67 E C -1.925 174.705 176.600 0.049 0.000 0.889 67 E CA -2.788 53.623 56.400 0.018 0.000 0.760 67 E CB 2.625 32.336 29.700 0.018 0.000 1.206 67 E HN -0.896 7.416 8.360 0.025 0.064 0.419 68 C N 3.637 122.972 119.300 0.058 0.000 2.388 68 C HA 0.129 4.637 4.460 0.081 0.000 0.362 68 C C -0.598 174.498 174.990 0.177 0.000 1.266 68 C CA 0.460 59.535 59.018 0.096 0.000 2.028 68 C CB 2.181 29.967 27.740 0.077 0.000 2.440 68 C HN 0.788 8.953 8.230 0.032 0.084 0.547 69 D N 5.312 125.812 120.400 0.166 0.000 2.357 69 D HA 0.070 5.028 4.640 0.260 -0.162 0.242 69 D C 1.051 177.424 176.300 0.122 0.000 1.153 69 D CA 0.454 54.569 54.000 0.192 0.000 0.918 69 D CB 1.870 42.779 40.800 0.182 0.000 1.181 69 D HN -0.146 8.434 8.370 0.125 -0.134 0.435 70 F N 4.270 124.032 119.950 -0.313 0.000 2.147 70 F HA -0.487 3.412 4.527 -1.046 0.000 0.301 70 F C 1.475 177.128 175.800 -0.245 0.000 1.084 70 F CA 3.966 61.501 58.000 -0.774 0.000 1.268 70 F CB 0.386 38.485 39.000 -1.502 0.000 1.009 70 F HN 0.504 8.721 8.300 -0.139 0.000 0.486 71 Q N -3.134 116.542 119.800 -0.206 0.000 2.077 71 Q HA -0.422 3.804 4.340 -0.189 0.000 0.206 71 Q C 2.633 178.563 176.000 -0.118 0.000 0.989 71 Q CA 3.705 59.430 55.803 -0.130 0.000 0.853 71 Q CB -0.710 28.044 28.738 0.027 0.000 0.907 71 Q HN 0.415 9.057 8.270 -0.052 -0.404 0.418 72 E N -0.627 119.560 120.200 -0.022 0.000 2.072 72 E HA -0.242 4.114 4.350 0.010 0.000 0.191 72 E C 2.253 178.888 176.600 0.059 0.000 0.985 72 E CA 1.951 58.367 56.400 0.027 0.000 0.801 72 E CB -0.668 29.069 29.700 0.062 0.000 0.750 72 E HN -0.335 7.922 8.360 0.010 0.109 0.452 73 F N 2.838 122.728 119.950 -0.100 0.000 2.091 73 F HA -0.413 4.151 4.527 0.062 0.000 0.299 73 F C 1.599 177.308 175.800 -0.152 0.000 1.103 73 F CA 3.572 61.536 58.000 -0.060 0.000 1.228 73 F CB 0.203 39.224 39.000 0.035 0.000 0.984 73 F HN 0.117 8.517 8.300 0.166 0.000 0.477 74 M N -1.674 117.661 119.600 -0.443 0.000 2.159 74 M HA -0.518 3.564 4.480 -0.663 0.000 0.263 74 M C 2.235 178.361 176.300 -0.291 0.000 1.063 74 M CA 3.361 58.358 55.300 -0.504 0.000 1.110 74 M CB -0.909 31.392 32.600 -0.498 0.000 1.374 74 M HN 0.425 8.287 8.290 -0.411 0.182 0.411 75 A N 0.032 122.753 122.820 -0.165 0.000 1.902 75 A HA -0.282 3.976 4.320 -0.102 0.000 0.217 75 A C 1.646 179.191 177.584 -0.066 0.000 1.181 75 A CA 3.154 55.138 52.037 -0.088 0.000 0.623 75 A CB -1.140 17.843 19.000 -0.029 0.000 0.818 75 A HN 0.277 8.158 8.150 -0.150 0.179 0.443 76 F N -0.251 119.584 119.950 -0.191 0.000 2.075 76 F HA -0.407 4.054 4.527 -0.110 0.000 0.297 76 F C 1.478 177.146 175.800 -0.219 0.000 1.113 76 F CA 3.329 61.227 58.000 -0.171 0.000 1.218 76 F CB 0.255 39.172 39.000 -0.138 0.000 0.984 76 F HN -0.046 8.214 8.300 0.071 0.082 0.472 77 V N -0.257 119.448 119.914 -0.349 0.000 2.282 77 V HA -0.691 3.184 4.120 -0.408 0.000 0.249 77 V C 1.675 177.591 176.094 -0.297 0.000 1.057 77 V CA 4.692 66.747 62.300 -0.409 0.000 1.032 77 V CB -0.266 31.239 31.823 -0.531 0.000 0.645 77 V HN 0.555 8.430 8.190 -0.345 0.108 0.447 78 A N -0.112 122.563 122.820 -0.242 0.000 1.865 78 A HA -0.390 3.841 4.320 -0.148 0.000 0.217 78 A C 2.026 179.505 177.584 -0.175 0.000 1.191 78 A CA 3.434 55.367 52.037 -0.173 0.000 0.623 78 A CB -0.543 18.375 19.000 -0.136 0.000 0.826 78 A HN 0.247 8.066 8.150 -0.248 0.183 0.444 79 M N -2.213 117.265 119.600 -0.203 0.000 2.086 79 M HA -0.408 3.988 4.480 -0.140 0.000 0.261 79 M C 2.209 178.369 176.300 -0.234 0.000 1.067 79 M CA 3.689 58.873 55.300 -0.194 0.000 1.116 79 M CB -0.323 32.173 32.600 -0.173 0.000 1.348 79 M HN -0.196 7.970 8.290 -0.207 0.000 0.407 80 I N 0.528 120.878 120.570 -0.366 0.000 2.127 80 I HA -0.466 3.513 4.170 -0.317 0.000 0.241 80 I C 2.492 178.520 176.117 -0.147 0.000 1.075 80 I CA 3.426 64.531 61.300 -0.324 0.000 1.334 80 I CB -1.638 36.078 38.000 -0.473 0.000 1.040 80 I HN 0.429 8.340 8.210 -0.499 0.000 0.405 81 T N 2.144 116.643 114.554 -0.092 0.000 2.746 81 T HA -0.304 4.110 4.350 0.107 0.000 0.267 81 T C 2.379 177.077 174.700 -0.003 0.000 1.039 81 T CA 4.947 67.049 62.100 0.004 0.000 1.142 81 T CB -0.567 68.289 68.868 -0.021 0.000 0.866 81 T HN 0.583 8.616 8.240 -0.162 0.110 0.444 82 T N 4.617 119.134 114.554 -0.061 0.000 2.708 82 T HA -0.414 3.891 4.350 -0.075 0.000 0.266 82 T C 1.549 176.254 174.700 0.007 0.000 1.037 82 T CA 5.293 67.360 62.100 -0.056 0.000 1.146 82 T CB -0.463 68.347 68.868 -0.097 0.000 0.865 82 T HN 0.217 8.291 8.240 -0.101 0.106 0.435 83 A N 1.346 124.136 122.820 -0.049 0.000 1.883 83 A HA -0.252 4.064 4.320 -0.005 0.000 0.217 83 A C 1.825 179.398 177.584 -0.018 0.000 1.186 83 A CA 3.412 55.419 52.037 -0.049 0.000 0.624 83 A CB -1.003 17.917 19.000 -0.133 0.000 0.822 83 A HN 0.393 8.486 8.150 -0.096 0.000 0.444 84 C N -1.689 117.550 119.300 -0.101 0.000 2.413 84 C HA -0.539 3.797 4.460 -0.207 0.000 0.276 84 C C 1.544 176.643 174.990 0.181 0.000 1.236 84 C CA 4.692 63.645 59.018 -0.109 0.000 1.735 84 C CB -0.375 27.192 27.740 -0.288 0.000 2.031 84 C HN 0.159 8.202 8.230 -0.134 0.106 0.474 85 H N 1.122 120.245 119.070 0.087 0.000 2.265 85 H HA -0.511 4.184 4.556 0.233 0.000 0.295 85 H C 2.057 177.497 175.328 0.186 0.000 1.084 85 H CA 4.608 60.751 56.048 0.158 0.000 1.261 85 H CB 0.155 29.972 29.762 0.091 0.000 1.360 85 H HN 0.440 8.739 8.280 0.217 0.112 0.487 86 E N -1.738 118.682 120.200 0.366 0.000 2.058 86 E HA -0.444 4.065 4.350 0.265 0.000 0.194 86 E C 2.280 179.012 176.600 0.220 0.000 0.997 86 E CA 2.998 59.552 56.400 0.257 0.000 0.801 86 E CB -0.466 29.338 29.700 0.174 0.000 0.746 86 E HN 0.054 8.615 8.360 0.336 0.000 0.450 87 F N 1.524 121.520 119.950 0.077 0.000 2.102 87 F HA -0.404 4.160 4.527 0.063 0.000 0.298 87 F C 1.111 176.977 175.800 0.111 0.000 1.105 87 F CA 3.360 61.401 58.000 0.068 0.000 1.239 87 F CB 0.213 39.221 39.000 0.012 0.000 0.991 87 F HN 0.020 8.529 8.300 0.347 0.000 0.474 88 F N -1.356 118.668 119.950 0.124 0.000 2.186 88 F HA -0.406 4.078 4.527 -0.071 0.000 0.299 88 F C 1.551 177.286 175.800 -0.108 0.000 1.090 88 F CA 2.591 60.591 58.000 0.001 0.000 1.307 88 F CB 0.570 39.622 39.000 0.087 0.000 1.019 88 F HN 0.177 8.691 8.300 0.537 0.108 0.489 89 E N -1.137 118.994 120.200 -0.114 0.000 2.016 89 E HA -0.284 3.848 4.350 -0.363 0.000 0.190 89 E C 1.472 177.959 176.600 -0.189 0.000 0.985 89 E CA 2.237 58.499 56.400 -0.230 0.000 0.802 89 E CB 0.564 30.143 29.700 -0.202 0.000 0.762 89 E HN -0.102 8.288 8.360 0.050 0.000 0.448 90 H N 1.101 120.067 119.070 -0.172 0.000 2.998 90 H HA 0.096 4.561 4.556 -0.152 0.000 0.241 90 H C -0.248 174.933 175.328 -0.245 0.000 1.852 90 H CA -1.097 54.854 56.048 -0.162 0.000 1.419 90 H CB -1.322 28.386 29.762 -0.089 0.000 1.793 90 H HN -0.230 8.091 8.280 0.069 0.000 0.553 91 E N 0.000 119.989 120.200 -0.352 0.000 2.725 91 E HA 0.000 4.071 4.350 -0.465 0.000 0.291 91 E CA 0.000 56.175 56.400 -0.375 0.000 0.976 91 E CB 0.000 29.492 29.700 -0.346 0.000 0.812 91 E HN 0.000 8.086 8.360 -0.353 0.063 0.440