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 1ovy_1_A DATA FIRST_RESID 24 DATA SEQUENCE GTTERPRLSV FRSNKHIYAQ IIDDTKSATI VSASTLDKEF GLDSTNNIEA DATA SEQUENCE AKKVGELVAK RALEKGIKQV VFDRGGYLYH GRVKALADAA REAGLEF 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.920 3.960 -0.067 0.000 0.244 24 G C 0.000 174.861 174.900 -0.065 0.000 0.946 24 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 25 T N -3.766 110.755 114.554 -0.054 0.000 3.488 25 T HA 0.251 4.567 4.350 -0.057 0.000 0.312 25 T C -1.040 173.634 174.700 -0.043 0.000 0.931 25 T CA -0.319 61.751 62.100 -0.049 0.000 0.982 25 T CB 0.817 69.661 68.868 -0.040 0.000 1.198 25 T HN -0.497 7.712 8.240 -0.051 0.000 0.545 26 T N 0.610 115.137 114.554 -0.045 0.000 3.694 26 T HA 0.018 4.345 4.350 -0.037 0.000 0.309 26 T C 0.460 175.135 174.700 -0.043 0.000 0.869 26 T CA 1.012 63.089 62.100 -0.039 0.000 1.060 26 T CB -0.191 68.657 68.868 -0.034 0.000 1.119 26 T HN -0.568 7.642 8.240 -0.050 0.000 0.576 27 E N 1.839 122.011 120.200 -0.047 0.000 2.028 27 E HA -0.018 4.304 4.350 -0.048 0.000 0.191 27 E C 0.089 176.656 176.600 -0.056 0.000 0.988 27 E CA 1.258 57.627 56.400 -0.052 0.000 0.799 27 E CB 0.436 30.100 29.700 -0.060 0.000 0.755 27 E HN 0.125 8.456 8.360 -0.048 0.000 0.447 28 R N -4.449 116.014 120.500 -0.060 0.000 2.518 28 R HA 0.209 4.511 4.340 -0.063 0.000 0.218 28 R C -3.271 172.986 176.300 -0.072 0.000 1.120 28 R CA -1.185 54.877 56.100 -0.064 0.000 0.785 28 R CB -1.400 28.863 30.300 -0.062 0.000 1.442 28 R HN -0.478 7.756 8.270 -0.061 0.000 0.325 29 P HA 0.084 4.495 4.420 -0.098 -0.050 0.269 29 P C -1.611 175.607 177.300 -0.136 0.000 1.263 29 P CA -0.128 62.905 63.100 -0.111 0.000 0.813 29 P CB -0.108 31.515 31.700 -0.129 0.000 0.868 30 R N -2.651 117.783 120.500 -0.110 0.000 3.012 30 R HA -0.003 4.231 4.340 -0.156 0.013 0.287 30 R C -2.108 174.180 176.300 -0.021 0.000 0.990 30 R CA -1.420 54.622 56.100 -0.097 0.000 0.839 30 R CB 0.966 31.210 30.300 -0.093 0.000 1.317 30 R HN -0.595 7.626 8.270 -0.082 0.000 0.518 31 L N 0.476 121.716 121.223 0.028 0.000 2.513 31 L HA 0.045 4.437 4.340 0.087 0.000 0.272 31 L C -1.357 175.587 176.870 0.123 0.000 1.187 31 L CA 0.702 55.597 54.840 0.092 0.000 0.895 31 L CB 0.369 42.511 42.059 0.138 0.000 1.147 31 L HN 0.003 8.324 8.230 0.025 -0.076 0.483 32 S N 7.032 122.833 115.700 0.168 0.000 2.472 32 S HA 0.300 4.907 4.470 0.230 0.000 0.303 32 S C -1.975 172.804 174.600 0.298 0.000 1.099 32 S CA -0.657 57.707 58.200 0.274 0.000 1.077 32 S CB 2.217 65.633 63.200 0.361 0.000 1.031 32 S HN 0.869 9.171 8.310 0.157 0.102 0.487 33 V N 0.696 120.817 119.914 0.346 0.000 2.462 33 V HA 0.740 4.972 4.120 -0.041 -0.136 0.288 33 V C -2.079 174.197 176.094 0.302 0.000 1.020 33 V CA -1.190 61.210 62.300 0.167 0.000 0.857 33 V CB 1.896 33.773 31.823 0.090 0.000 1.013 33 V HN 0.070 8.488 8.190 0.381 0.000 0.431 34 F N 2.619 122.630 119.950 0.103 0.000 2.620 34 F HA 0.598 5.186 4.527 0.101 0.000 0.320 34 F C -1.943 173.943 175.800 0.144 0.000 1.069 34 F CA -3.194 54.867 58.000 0.102 0.000 0.953 34 F CB 2.812 41.848 39.000 0.059 0.000 1.322 34 F HN 0.135 8.013 8.300 -0.705 0.000 0.479 35 R N -0.374 120.294 120.500 0.280 0.000 2.198 35 R HA 0.162 4.681 4.340 0.151 -0.088 0.339 35 R C -0.065 176.385 176.300 0.250 0.000 1.020 35 R CA -0.424 55.798 56.100 0.203 0.000 0.864 35 R CB 0.207 30.608 30.300 0.168 0.000 1.105 35 R HN 0.360 8.823 8.270 0.323 0.000 0.463 36 S N 6.065 121.918 115.700 0.256 0.000 3.072 36 S HA -0.016 4.634 4.470 0.299 0.000 0.306 36 S C -0.506 174.233 174.600 0.231 0.000 1.207 36 S CA 0.664 59.032 58.200 0.280 0.000 1.008 36 S CB -0.617 62.790 63.200 0.344 0.000 1.390 36 S HN 0.342 8.859 8.310 0.220 -0.074 0.523 37 N N 5.506 124.322 118.700 0.193 0.000 3.489 37 N HA -0.446 4.374 4.740 0.134 0.000 0.206 37 N C -0.239 175.374 175.510 0.172 0.000 0.368 37 N CA 2.851 56.002 53.050 0.168 0.000 2.164 37 N CB -0.959 37.627 38.487 0.165 0.000 1.440 37 N HN 0.218 8.710 8.380 0.187 0.000 0.372 38 K N 0.854 121.410 120.400 0.259 0.000 2.374 38 K HA 0.289 4.641 4.320 0.054 0.000 0.202 38 K C -1.354 175.225 176.600 -0.035 0.000 1.040 38 K CA -0.348 56.004 56.287 0.108 0.000 1.085 38 K CB 0.969 33.483 32.500 0.024 0.000 0.873 38 K HN 0.121 8.612 8.250 0.403 0.000 0.539 39 H N -1.969 117.122 119.070 0.035 0.000 2.834 39 H HA 0.284 4.832 4.556 -0.012 0.000 0.369 39 H C -1.947 173.391 175.328 0.017 0.000 1.174 39 H CA -2.010 54.041 56.048 0.005 0.000 1.165 39 H CB 3.840 33.592 29.762 -0.018 0.000 1.820 39 H HN -0.378 8.000 8.280 0.436 0.163 0.558 40 I N -2.974 117.657 120.570 0.102 0.000 2.291 40 I HA 0.091 4.308 4.170 0.078 0.000 0.290 40 I C -1.317 174.794 176.117 -0.011 0.000 1.050 40 I CA -1.474 59.853 61.300 0.045 0.000 1.245 40 I CB -0.870 37.136 38.000 0.009 0.000 1.405 40 I HN -0.058 8.194 8.210 0.070 0.000 0.478 41 Y N 9.870 130.059 120.300 -0.184 0.000 2.393 41 Y HA -0.019 4.430 4.550 -0.169 0.000 0.338 41 Y C -1.788 173.816 175.900 -0.492 0.000 1.029 41 Y CA -0.955 56.939 58.100 -0.343 0.000 1.239 41 Y CB 1.662 39.807 38.460 -0.524 0.000 1.170 41 Y HN 0.382 8.694 8.280 0.052 0.000 0.515 42 A N 7.705 130.537 122.820 0.020 0.000 2.260 42 A HA 0.258 4.539 4.320 -0.066 0.000 0.308 42 A C -2.499 175.180 177.584 0.157 0.000 1.254 42 A CA -1.339 50.706 52.037 0.014 0.000 0.874 42 A CB 1.590 20.586 19.000 -0.006 0.000 1.153 42 A HN 0.160 8.246 8.150 -0.108 0.000 0.527 43 Q N 4.004 123.845 119.800 0.069 0.000 2.269 43 Q HA 0.535 4.992 4.340 0.196 0.000 0.263 43 Q C -2.207 173.878 176.000 0.141 0.000 0.983 43 Q CA -1.656 54.234 55.803 0.145 0.000 0.777 43 Q CB 4.076 32.898 28.738 0.140 0.000 1.273 43 Q HN 0.699 8.973 8.270 0.007 0.000 0.440 44 I N 5.840 126.480 120.570 0.115 0.000 2.339 44 I HA 0.182 4.412 4.170 0.100 0.000 0.290 44 I C -2.430 173.729 176.117 0.068 0.000 0.994 44 I CA -2.835 58.521 61.300 0.094 0.000 1.191 44 I CB 0.268 38.321 38.000 0.088 0.000 1.343 44 I HN -0.038 8.241 8.210 0.116 0.000 0.458 45 I N 6.496 127.092 120.570 0.043 0.000 2.436 45 I HA 0.547 4.933 4.170 0.010 -0.210 0.289 45 I C -1.229 174.856 176.117 -0.054 0.000 1.010 45 I CA -3.406 57.895 61.300 0.003 0.000 1.098 45 I CB 3.480 41.479 38.000 -0.001 0.000 1.266 45 I HN -0.381 7.858 8.210 0.048 0.000 0.434 46 D N 6.441 126.796 120.400 -0.075 0.000 2.429 46 D HA -0.275 4.235 4.640 -0.216 0.000 0.233 46 D C -0.820 175.323 176.300 -0.261 0.000 1.202 46 D CA 1.029 54.924 54.000 -0.175 0.000 0.879 46 D CB 1.049 41.774 40.800 -0.125 0.000 1.212 46 D HN -0.334 8.011 8.370 -0.040 0.000 0.465 47 D N -2.256 117.847 120.400 -0.494 0.000 2.789 47 D HA -0.051 4.465 4.640 -0.300 -0.056 0.258 47 D C 0.807 176.933 176.300 -0.291 0.000 1.215 47 D CA 0.903 54.632 54.000 -0.452 0.000 1.113 47 D CB 1.052 41.409 40.800 -0.738 0.000 0.953 47 D HN -0.063 7.867 8.370 -0.734 0.000 0.252 48 T N -7.669 106.727 114.554 -0.262 0.000 3.037 48 T HA 0.063 4.351 4.350 -0.104 0.000 0.251 48 T C 0.835 175.491 174.700 -0.074 0.000 1.079 48 T CA 1.384 63.412 62.100 -0.120 0.000 1.067 48 T CB 0.533 69.364 68.868 -0.061 0.000 0.948 48 T HN -0.043 7.991 8.240 -0.343 0.000 0.496 49 K N 1.048 121.397 120.400 -0.085 0.000 2.214 49 K HA 0.116 4.454 4.320 0.031 0.000 0.210 49 K C -0.939 175.667 176.600 0.010 0.000 1.036 49 K CA 0.103 56.407 56.287 0.028 0.000 0.958 49 K CB 1.617 34.233 32.500 0.194 0.000 0.973 49 K HN -0.468 7.870 8.250 -0.221 -0.221 0.466 50 S N -6.719 108.969 115.700 -0.020 0.000 2.707 50 S HA -0.042 4.401 4.470 -0.045 0.000 0.268 50 S C -2.549 172.080 174.600 0.049 0.000 1.004 50 S CA 0.216 58.419 58.200 0.005 0.000 0.902 50 S CB -0.198 63.037 63.200 0.058 0.000 1.157 50 S HN -0.297 7.946 8.310 -0.112 0.000 0.468 51 A N -1.269 121.583 122.820 0.054 0.000 3.004 51 A HA 0.146 4.746 4.320 0.157 -0.186 0.276 51 A C -2.220 175.398 177.584 0.057 0.000 1.011 51 A CA -0.245 51.852 52.037 0.101 0.000 0.550 51 A CB 1.187 20.249 19.000 0.103 0.000 1.607 51 A HN -0.037 8.131 8.150 0.030 0.000 0.762 52 T N -2.855 111.736 114.554 0.063 0.000 2.913 52 T HA 0.078 4.453 4.350 0.041 0.000 0.287 52 T C 0.051 174.772 174.700 0.035 0.000 1.008 52 T CA -0.403 61.726 62.100 0.048 0.000 1.067 52 T CB 0.897 69.799 68.868 0.056 0.000 0.996 52 T HN 0.077 8.368 8.240 0.084 0.000 0.513 53 I N 1.921 122.509 120.570 0.031 0.000 3.424 53 I HA 0.282 4.555 4.170 0.024 -0.089 0.339 53 I C -1.340 174.802 176.117 0.041 0.000 1.549 53 I CA -0.324 60.992 61.300 0.026 0.000 1.049 53 I CB -0.786 37.221 38.000 0.012 0.000 1.439 53 I HN 0.217 8.446 8.210 0.031 0.000 0.500 54 V N -5.486 114.463 119.914 0.058 0.000 3.153 54 V HA 0.458 4.632 4.120 0.091 0.000 0.306 54 V C -2.243 173.912 176.094 0.101 0.000 1.550 54 V CA -2.233 60.114 62.300 0.079 0.000 1.027 54 V CB 1.684 33.542 31.823 0.058 0.000 1.071 54 V HN -0.682 7.468 8.190 0.058 0.075 0.475 55 S N 0.423 116.197 115.700 0.123 0.000 3.675 55 S HA 0.037 4.552 4.470 0.074 0.000 0.283 55 S C -2.051 172.596 174.600 0.079 0.000 1.163 55 S CA 0.131 58.401 58.200 0.117 0.000 1.517 55 S CB 0.418 63.717 63.200 0.165 0.000 1.619 55 S HN 0.019 8.404 8.310 0.125 0.000 0.352 56 A N -1.243 121.599 122.820 0.036 0.000 2.604 56 A HA 0.424 4.623 4.320 -0.201 0.000 0.295 56 A C -2.843 174.559 177.584 -0.303 0.000 1.067 56 A CA -0.021 51.931 52.037 -0.142 0.000 0.683 56 A CB 2.429 21.352 19.000 -0.129 0.000 1.281 56 A HN -0.008 8.189 8.150 0.078 0.000 0.407 57 S N -0.666 114.795 115.700 -0.398 0.000 2.755 57 S HA 0.225 4.646 4.470 -0.081 0.000 0.286 57 S C 0.678 175.316 174.600 0.063 0.000 1.207 57 S CA -0.534 57.443 58.200 -0.371 0.000 0.892 57 S CB 1.410 63.753 63.200 -1.428 0.000 1.240 57 S HN -0.244 7.834 8.310 -0.387 0.000 0.525 58 T N 2.780 117.295 114.554 -0.065 0.000 2.802 58 T HA -0.286 4.161 4.350 0.162 0.000 0.269 58 T C 0.725 175.391 174.700 -0.058 0.000 1.062 58 T CA 3.532 65.592 62.100 -0.067 0.000 1.133 58 T CB -0.254 68.204 68.868 -0.683 0.000 0.852 58 T HN 0.387 8.525 8.240 -0.170 0.000 0.485 59 L N -2.252 118.890 121.223 -0.135 0.000 2.660 59 L HA 0.106 4.401 4.340 -0.075 0.000 0.238 59 L C 0.339 177.113 176.870 -0.161 0.000 1.161 59 L CA -0.681 54.100 54.840 -0.099 0.000 0.937 59 L CB -1.968 40.087 42.059 -0.007 0.000 1.122 59 L HN -0.787 7.264 8.230 -0.225 0.045 0.435 60 D N -0.495 119.732 120.400 -0.289 0.000 2.466 60 D HA -0.017 4.384 4.640 -0.398 0.000 0.262 60 D C 0.498 176.521 176.300 -0.463 0.000 1.177 60 D CA -1.015 52.639 54.000 -0.577 0.000 1.035 60 D CB 2.023 41.944 40.800 -1.465 0.000 1.105 60 D HN -0.133 7.943 8.370 -0.165 0.195 0.551 61 K N 0.262 120.386 120.400 -0.460 0.000 2.054 61 K HA -0.156 4.059 4.320 -0.175 0.000 0.207 61 K C 2.004 178.473 176.600 -0.219 0.000 1.031 61 K CA 2.891 59.024 56.287 -0.257 0.000 0.952 61 K CB 0.299 32.690 32.500 -0.181 0.000 0.775 61 K HN 0.328 8.266 8.250 -0.520 0.000 0.447 62 E N -1.232 118.813 120.200 -0.258 0.000 2.187 62 E HA -0.327 4.010 4.350 -0.023 0.000 0.199 62 E C 1.995 178.684 176.600 0.147 0.000 1.004 62 E CA 2.338 58.705 56.400 -0.055 0.000 0.813 62 E CB -0.260 29.437 29.700 -0.006 0.000 0.736 62 E HN 0.312 8.470 8.360 -0.337 0.000 0.468 63 F N -4.377 115.548 119.950 -0.041 0.000 2.113 63 F HA -0.209 4.300 4.527 -0.029 0.000 0.297 63 F C 1.286 177.071 175.800 -0.026 0.000 1.103 63 F CA -0.110 57.868 58.000 -0.037 0.000 1.248 63 F CB -0.217 38.750 39.000 -0.054 0.000 0.999 63 F HN -0.400 7.603 8.300 -0.443 0.032 0.475 64 G N -1.661 107.215 108.800 0.128 0.000 2.527 64 G HA2 -0.381 3.591 3.960 0.020 0.000 0.262 64 G HA3 -0.381 3.616 3.960 0.063 0.000 0.262 64 G C -1.068 173.870 174.900 0.063 0.000 1.153 64 G CA -0.158 44.979 45.100 0.062 0.000 0.954 64 G HN -0.390 7.848 8.290 0.054 0.084 0.552 65 L N 5.245 126.502 121.223 0.056 0.000 2.288 65 L HA 0.032 4.397 4.340 0.041 0.000 0.283 65 L C -0.754 176.160 176.870 0.074 0.000 1.072 65 L CA -0.447 54.423 54.840 0.051 0.000 0.862 65 L CB -1.077 41.004 42.059 0.036 0.000 1.245 65 L HN 0.155 8.416 8.230 0.052 0.000 0.432 66 D N 0.283 120.742 120.400 0.098 0.000 9.995 66 D HA -0.266 4.531 4.640 0.261 0.000 0.302 66 D C -1.390 174.987 176.300 0.129 0.000 2.824 66 D CA 1.418 55.521 54.000 0.172 0.000 2.571 66 D CB -0.033 40.861 40.800 0.157 0.000 1.084 66 D HN -0.006 8.408 8.370 0.073 0.000 0.817 67 S N 0.653 116.436 115.700 0.140 0.000 1.610 67 S HA -0.009 4.451 4.470 -0.017 0.000 0.134 67 S C 1.129 175.667 174.600 -0.103 0.000 0.563 67 S CA 1.809 60.007 58.200 -0.004 0.000 1.548 67 S CB 1.012 64.197 63.200 -0.025 0.000 0.843 67 S HN 0.389 8.868 8.310 0.281 0.000 0.275 68 T N 5.215 119.730 114.554 -0.065 0.000 2.946 68 T HA -0.293 3.759 4.350 -0.496 0.000 0.271 68 T C 1.384 176.063 174.700 -0.035 0.000 1.104 68 T CA 4.167 66.163 62.100 -0.174 0.000 1.114 68 T CB -0.276 68.548 68.868 -0.073 0.000 0.867 68 T HN 0.384 8.665 8.240 0.067 0.000 0.513 69 N N -0.866 117.820 118.700 -0.023 0.000 2.133 69 N HA -0.378 4.151 4.740 -0.351 0.000 0.193 69 N C -0.212 175.206 175.510 -0.152 0.000 1.012 69 N CA 1.895 54.778 53.050 -0.279 0.000 0.871 69 N CB -0.735 37.506 38.487 -0.411 0.000 1.011 69 N HN 0.256 8.661 8.380 0.132 0.054 0.435 70 N N 0.298 118.916 118.700 -0.137 0.000 2.419 70 N HA 0.163 4.845 4.740 -0.097 0.000 0.277 70 N C 0.625 176.048 175.510 -0.144 0.000 1.006 70 N CA -1.509 51.470 53.050 -0.119 0.000 0.923 70 N CB 1.640 40.063 38.487 -0.107 0.000 1.140 70 N HN -0.643 7.632 8.380 -0.141 0.020 0.488 71 I N 1.918 122.419 120.570 -0.115 0.000 2.479 71 I HA -0.452 3.631 4.170 -0.144 0.000 0.258 71 I C 1.227 177.249 176.117 -0.157 0.000 1.165 71 I CA 2.563 63.786 61.300 -0.128 0.000 1.422 71 I CB -1.043 36.904 38.000 -0.088 0.000 1.087 71 I HN 0.698 8.856 8.210 -0.086 0.000 0.441 72 E N 1.996 122.110 120.200 -0.144 0.000 2.086 72 E HA -0.464 3.822 4.350 -0.107 0.000 0.200 72 E C 1.561 178.042 176.600 -0.200 0.000 1.012 72 E CA 3.308 59.625 56.400 -0.138 0.000 0.812 72 E CB -0.374 29.259 29.700 -0.112 0.000 0.743 72 E HN -0.184 8.175 8.360 -0.125 -0.075 0.453 73 A N -1.844 120.774 122.820 -0.338 0.000 1.843 73 A HA -0.142 3.928 4.320 -0.417 0.000 0.213 73 A C 1.756 178.827 177.584 -0.854 0.000 1.202 73 A CA 2.750 54.396 52.037 -0.652 0.000 0.607 73 A CB -0.818 17.632 19.000 -0.917 0.000 0.847 73 A HN -0.373 7.589 8.150 -0.311 0.002 0.445 74 A N -2.448 119.939 122.820 -0.722 0.000 2.032 74 A HA -0.391 3.755 4.320 -0.291 0.000 0.221 74 A C 1.206 178.721 177.584 -0.114 0.000 1.165 74 A CA 2.864 54.688 52.037 -0.354 0.000 0.645 74 A CB -0.845 18.023 19.000 -0.221 0.000 0.807 74 A HN -0.306 7.482 8.150 -0.603 0.000 0.453 75 K N -3.332 116.983 120.400 -0.141 0.000 2.167 75 K HA -0.267 4.019 4.320 -0.056 0.000 0.203 75 K C 2.039 178.629 176.600 -0.017 0.000 1.052 75 K CA 2.415 58.659 56.287 -0.071 0.000 0.956 75 K CB -0.192 32.256 32.500 -0.087 0.000 0.735 75 K HN 0.447 8.435 8.250 -0.207 0.138 0.451 76 K N 0.366 120.760 120.400 -0.010 0.000 1.987 76 K HA -0.294 4.046 4.320 0.033 0.000 0.216 76 K C 2.244 178.919 176.600 0.126 0.000 1.051 76 K CA 3.332 59.662 56.287 0.072 0.000 0.942 76 K CB -0.210 32.373 32.500 0.139 0.000 0.722 76 K HN -0.149 7.882 8.250 -0.099 0.160 0.444 77 V N -2.064 118.001 119.914 0.251 0.000 2.500 77 V HA -0.122 4.049 4.120 0.086 0.000 0.243 77 V C 1.845 178.000 176.094 0.102 0.000 1.039 77 V CA 3.193 65.585 62.300 0.152 0.000 1.053 77 V CB 0.073 31.940 31.823 0.074 0.000 0.695 77 V HN -0.645 7.814 8.190 0.447 0.000 0.463 78 G N -1.025 107.850 108.800 0.125 0.000 2.507 78 G HA2 -0.409 3.588 3.960 0.061 0.000 0.221 78 G HA3 -0.409 3.707 3.960 0.034 -0.135 0.221 78 G C 0.837 175.756 174.900 0.032 0.000 1.119 78 G CA 2.351 47.486 45.100 0.058 0.000 0.751 78 G HN 0.237 8.561 8.290 0.207 0.090 0.574 79 E N 1.481 121.696 120.200 0.025 0.000 2.060 79 E HA -0.190 4.161 4.350 0.002 0.000 0.189 79 E C 1.298 177.910 176.600 0.021 0.000 0.974 79 E CA 1.970 58.376 56.400 0.010 0.000 0.808 79 E CB 0.209 29.908 29.700 -0.002 0.000 0.768 79 E HN -0.489 7.767 8.360 0.037 0.126 0.453 80 L N 0.655 121.895 121.223 0.028 0.000 1.997 80 L HA -0.356 3.996 4.340 0.019 0.000 0.216 80 L C 1.785 178.670 176.870 0.025 0.000 1.074 80 L CA 3.111 57.965 54.840 0.024 0.000 0.763 80 L CB -0.346 41.727 42.059 0.023 0.000 0.890 80 L HN -0.723 7.460 8.230 0.038 0.070 0.434 81 V N -2.005 117.927 119.914 0.030 0.000 2.407 81 V HA -0.520 3.618 4.120 0.031 0.000 0.248 81 V C 0.926 177.046 176.094 0.044 0.000 1.055 81 V CA 4.050 66.371 62.300 0.036 0.000 1.049 81 V CB -0.126 31.724 31.823 0.044 0.000 0.662 81 V HN 0.375 8.480 8.190 0.033 0.105 0.455 82 A N -0.296 122.549 122.820 0.042 0.000 1.851 82 A HA -0.399 3.957 4.320 0.061 0.000 0.216 82 A C 1.491 179.102 177.584 0.045 0.000 1.195 82 A CA 3.152 55.217 52.037 0.046 0.000 0.622 82 A CB -1.039 17.979 19.000 0.030 0.000 0.831 82 A HN -0.718 7.341 8.150 0.037 0.113 0.444 83 K N -0.874 119.544 120.400 0.031 0.000 2.015 83 K HA -0.467 3.867 4.320 0.023 0.000 0.216 83 K C 2.247 178.866 176.600 0.032 0.000 1.052 83 K CA 3.511 59.813 56.287 0.026 0.000 0.937 83 K CB 0.001 32.512 32.500 0.017 0.000 0.719 83 K HN 0.228 8.389 8.250 0.025 0.104 0.446 84 R N -3.950 116.569 120.500 0.032 0.000 2.200 84 R HA -0.275 4.394 4.340 0.029 -0.311 0.234 84 R C 2.081 178.412 176.300 0.051 0.000 1.127 84 R CA 2.592 58.713 56.100 0.035 0.000 0.989 84 R CB -0.656 29.662 30.300 0.029 0.000 0.869 84 R HN -0.416 7.871 8.270 0.029 0.000 0.459 85 A N 0.211 123.069 122.820 0.064 0.000 1.874 85 A HA -0.172 4.267 4.320 0.093 -0.063 0.214 85 A C 1.659 179.319 177.584 0.126 0.000 1.189 85 A CA 2.732 54.827 52.037 0.096 0.000 0.615 85 A CB -0.106 18.955 19.000 0.102 0.000 0.830 85 A HN 0.008 7.996 8.150 0.057 0.196 0.443 86 L N -4.467 116.811 121.223 0.092 0.000 2.191 86 L HA -0.185 4.413 4.340 0.084 -0.208 0.212 86 L C 1.793 178.678 176.870 0.025 0.000 1.103 86 L CA 2.123 56.996 54.840 0.055 0.000 0.769 86 L CB -1.179 40.889 42.059 0.014 0.000 0.908 86 L HN -0.257 8.017 8.230 0.073 0.000 0.438 87 E N -4.180 116.042 120.200 0.038 0.000 2.190 87 E HA -0.201 4.153 4.350 0.007 0.000 0.191 87 E C 1.990 178.619 176.600 0.048 0.000 0.978 87 E CA 1.248 57.663 56.400 0.026 0.000 0.839 87 E CB -0.299 29.414 29.700 0.021 0.000 0.787 87 E HN -0.659 7.696 8.360 0.046 0.032 0.473 88 K N -0.080 120.364 120.400 0.072 0.000 1.971 88 K HA -0.272 4.083 4.320 0.058 0.000 0.221 88 K C 2.289 178.955 176.600 0.110 0.000 1.050 88 K CA 2.112 58.448 56.287 0.081 0.000 0.967 88 K CB -0.543 32.008 32.500 0.084 0.000 0.733 88 K HN -0.430 7.778 8.250 0.075 0.087 0.445 89 G N -1.475 107.443 108.800 0.197 0.000 2.736 89 G HA2 -0.218 3.869 3.960 0.223 0.000 0.214 89 G HA3 -0.218 4.255 3.960 0.600 -0.153 0.214 89 G C 0.017 175.023 174.900 0.176 0.000 1.327 89 G CA 1.670 46.950 45.100 0.299 0.000 0.818 89 G HN -0.341 8.087 8.290 0.229 0.000 0.611 90 I N -5.839 114.769 120.570 0.063 0.000 5.065 90 I HA 0.030 4.181 4.170 -0.031 0.000 0.319 90 I C -1.253 174.735 176.117 -0.216 0.000 1.139 90 I CA 0.244 61.491 61.300 -0.088 0.000 1.476 90 I CB 1.738 39.674 38.000 -0.107 0.000 1.787 90 I HN -0.299 7.952 8.210 0.069 0.000 0.549 91 K N -2.710 117.388 120.400 -0.503 0.000 2.439 91 K HA 0.361 4.570 4.320 -0.232 -0.028 0.260 91 K C -0.182 176.184 176.600 -0.389 0.000 1.032 91 K CA -2.491 53.524 56.287 -0.453 0.000 0.882 91 K CB 2.021 34.214 32.500 -0.511 0.000 1.420 91 K HN -0.724 7.009 8.250 -0.861 0.000 0.455 92 Q N 0.815 120.532 119.800 -0.138 0.000 2.651 92 Q HA -0.076 4.340 4.340 0.127 0.000 0.224 92 Q C -1.083 175.086 176.000 0.282 0.000 1.094 92 Q CA 0.061 55.909 55.803 0.075 0.000 1.018 92 Q CB 0.864 29.642 28.738 0.067 0.000 1.292 92 Q HN -0.225 7.967 8.270 -0.129 0.000 0.588 93 V N -2.589 117.539 119.914 0.357 0.000 3.096 93 V HA 0.159 4.672 4.120 0.656 0.000 0.319 93 V C -1.340 174.904 176.094 0.249 0.000 1.103 93 V CA -2.551 59.990 62.300 0.400 0.000 1.016 93 V CB 2.529 34.487 31.823 0.225 0.000 1.090 93 V HN -0.028 8.312 8.190 0.249 0.000 0.449 94 V N -0.785 119.231 119.914 0.170 0.000 2.472 94 V HA 0.102 4.367 4.120 0.242 0.000 0.290 94 V C 0.476 176.585 176.094 0.024 0.000 1.037 94 V CA -1.381 60.977 62.300 0.096 0.000 0.908 94 V CB 1.360 33.138 31.823 -0.075 0.000 0.985 94 V HN -0.179 8.094 8.190 0.139 0.000 0.454 95 F N 2.575 122.612 119.950 0.145 0.000 2.628 95 F HA -0.195 4.478 4.527 0.108 -0.082 0.362 95 F C -0.371 175.482 175.800 0.089 0.000 1.148 95 F CA 0.221 58.295 58.000 0.123 0.000 1.352 95 F CB 0.043 39.147 39.000 0.173 0.000 1.081 95 F HN -0.125 8.558 8.300 0.638 0.000 0.605 96 D N 2.595 123.088 120.400 0.155 0.000 2.074 96 D HA -0.313 4.297 4.640 -0.050 0.000 0.221 96 D C 0.890 177.241 176.300 0.085 0.000 0.972 96 D CA 3.619 57.653 54.000 0.058 0.000 0.901 96 D CB 0.985 41.858 40.800 0.121 0.000 1.047 96 D HN 0.407 8.935 8.370 0.263 0.000 0.453 97 R N -2.616 118.021 120.500 0.228 0.000 2.663 97 R HA 0.167 4.674 4.340 0.277 0.000 0.199 97 R C 1.882 178.380 176.300 0.330 0.000 0.870 97 R CA 0.691 56.946 56.100 0.259 0.000 1.040 97 R CB 1.288 31.678 30.300 0.150 0.000 1.524 97 R HN 0.026 8.440 8.270 0.240 0.000 0.643 98 G N 0.102 109.067 108.800 0.275 0.000 3.124 98 G HA2 0.028 4.210 3.960 0.369 0.000 0.212 98 G HA3 0.028 4.140 3.960 0.253 0.000 0.212 98 G C -1.014 173.858 174.900 -0.046 0.000 1.181 98 G CA 0.585 45.842 45.100 0.262 0.000 0.803 98 G HN -0.224 8.220 8.290 0.256 0.000 0.529 99 G N -2.374 106.364 108.800 -0.103 0.000 2.595 99 G HA2 0.018 3.524 3.960 -0.756 0.000 0.213 99 G HA3 0.018 3.911 3.960 -0.111 0.000 0.213 99 G C -0.411 173.682 174.900 -1.344 0.000 1.141 99 G CA -0.971 43.772 45.100 -0.594 0.000 0.806 99 G HN -0.443 7.924 8.290 0.293 0.099 0.530 100 Y N -3.910 116.127 120.300 -0.439 0.000 3.267 100 Y HA -0.571 3.787 4.550 -0.319 0.000 0.387 100 Y C -0.757 174.455 175.900 -1.147 0.000 1.220 100 Y CA -0.817 56.956 58.100 -0.545 0.000 1.292 100 Y CB -2.211 36.140 38.460 -0.181 0.000 1.152 100 Y HN -0.905 7.295 8.280 -0.134 0.000 0.503 101 L N -1.363 119.557 121.223 -0.504 0.000 2.450 101 L HA -0.209 3.536 4.340 -0.993 0.000 0.224 101 L C -0.922 175.472 176.870 -0.793 0.000 1.149 101 L CA 1.581 55.999 54.840 -0.703 0.000 0.816 101 L CB -0.547 41.371 42.059 -0.236 0.000 0.932 101 L HN 0.118 8.263 8.230 -0.141 0.000 0.449 102 Y N -7.882 112.460 120.300 0.069 0.000 2.614 102 Y HA -0.263 4.394 4.550 0.177 0.000 0.021 102 Y C -0.550 175.498 175.900 0.246 0.000 1.840 102 Y CA -0.387 57.788 58.100 0.125 0.000 1.348 102 Y CB -2.594 35.850 38.460 -0.027 0.000 2.003 102 Y HN -0.896 7.426 8.280 0.187 0.070 0.267 103 H N 0.878 120.138 119.070 0.317 0.000 1.816 103 H HA -0.085 4.540 4.556 0.115 0.000 0.117 103 H C -0.545 174.851 175.328 0.114 0.000 0.917 103 H CA 0.511 56.646 56.048 0.144 0.000 0.429 103 H CB 0.811 30.606 29.762 0.055 0.000 0.328 103 H HN 0.196 8.826 8.280 0.583 0.000 0.225 104 G N -0.564 108.484 108.800 0.414 0.000 2.928 104 G HA2 0.137 4.241 3.960 0.240 0.000 0.163 104 G HA3 0.137 4.197 3.960 0.166 0.000 0.163 104 G C -0.462 174.578 174.900 0.234 0.000 1.573 104 G CA -0.055 45.206 45.100 0.268 0.000 1.084 104 G HN 0.007 8.624 8.290 0.546 0.000 0.569 105 R N -0.284 120.351 120.500 0.224 0.000 2.062 105 R HA 0.009 4.395 4.340 0.077 0.000 0.218 105 R C 2.775 179.141 176.300 0.110 0.000 1.161 105 R CA 1.046 57.223 56.100 0.129 0.000 0.994 105 R CB -0.678 29.675 30.300 0.088 0.000 0.888 105 R HN -0.295 8.125 8.270 0.250 0.000 0.442 106 V N -0.344 119.669 119.914 0.165 0.000 2.660 106 V HA -0.407 3.711 4.120 -0.004 0.000 0.257 106 V C 0.793 176.800 176.094 -0.145 0.000 1.088 106 V CA 3.484 65.789 62.300 0.008 0.000 1.106 106 V CB -1.214 30.609 31.823 -0.001 0.000 0.686 106 V HN -0.165 8.199 8.190 0.290 0.000 0.481 107 K N -0.342 120.011 120.400 -0.078 0.000 2.074 107 K HA -0.328 3.831 4.320 -0.269 0.000 0.209 107 K C 1.840 178.260 176.600 -0.301 0.000 1.048 107 K CA 2.613 58.812 56.287 -0.146 0.000 0.926 107 K CB -1.591 31.032 32.500 0.204 0.000 0.713 107 K HN -0.714 7.581 8.250 0.163 0.052 0.444 108 A N -1.301 121.425 122.820 -0.156 0.000 1.903 108 A HA -0.315 3.903 4.320 -0.169 0.000 0.219 108 A C 1.963 179.427 177.584 -0.200 0.000 1.191 108 A CA 3.000 54.939 52.037 -0.163 0.000 0.638 108 A CB -1.166 17.773 19.000 -0.102 0.000 0.823 108 A HN -0.137 7.963 8.150 -0.070 0.008 0.451 109 L N -1.666 119.453 121.223 -0.173 0.000 1.955 109 L HA -0.445 3.834 4.340 -0.102 0.000 0.213 109 L C 2.304 179.065 176.870 -0.181 0.000 1.072 109 L CA 2.878 57.636 54.840 -0.136 0.000 0.755 109 L CB -0.758 41.245 42.059 -0.093 0.000 0.888 109 L HN -0.704 7.435 8.230 -0.150 0.001 0.432 110 A N -3.878 118.783 122.820 -0.266 0.000 2.125 110 A HA -0.365 3.914 4.320 -0.068 0.000 0.219 110 A C 1.727 178.898 177.584 -0.689 0.000 1.156 110 A CA 2.480 54.333 52.037 -0.306 0.000 0.671 110 A CB -0.814 18.119 19.000 -0.113 0.000 0.794 110 A HN -0.514 7.479 8.150 -0.262 0.000 0.459 111 D N -0.014 119.898 120.400 -0.813 0.000 2.110 111 D HA -0.308 3.804 4.640 -0.879 0.000 0.202 111 D C 1.622 177.761 176.300 -0.269 0.000 0.975 111 D CA 3.347 56.954 54.000 -0.655 0.000 0.839 111 D CB 0.287 40.814 40.800 -0.454 0.000 0.996 111 D HN 0.314 8.044 8.370 -0.650 0.251 0.464 112 A N 0.227 122.933 122.820 -0.191 0.000 1.903 112 A HA -0.373 3.899 4.320 -0.079 0.000 0.219 112 A C 2.064 179.613 177.584 -0.058 0.000 1.191 112 A CA 3.185 55.165 52.037 -0.095 0.000 0.638 112 A CB -0.638 18.320 19.000 -0.069 0.000 0.823 112 A HN 0.537 8.443 8.150 -0.217 0.113 0.451 113 A N -3.700 119.086 122.820 -0.055 0.000 1.968 113 A HA -0.311 4.019 4.320 0.016 0.000 0.217 113 A C 1.431 179.030 177.584 0.025 0.000 1.169 113 A CA 2.156 54.196 52.037 0.006 0.000 0.638 113 A CB -0.422 18.605 19.000 0.046 0.000 0.812 113 A HN -0.524 7.567 8.150 -0.093 0.003 0.446 114 R N -0.709 119.785 120.500 -0.010 0.000 2.075 114 R HA -0.316 4.126 4.340 0.169 0.000 0.230 114 R C 2.112 178.449 176.300 0.062 0.000 1.140 114 R CA 2.595 58.745 56.100 0.084 0.000 0.928 114 R CB -0.843 29.519 30.300 0.104 0.000 0.834 114 R HN -0.186 7.782 8.270 -0.117 0.232 0.429 115 E N -1.349 118.860 120.200 0.015 0.000 2.160 115 E HA -0.253 4.118 4.350 0.035 0.000 0.195 115 E C 1.486 178.095 176.600 0.014 0.000 0.991 115 E CA 2.319 58.729 56.400 0.016 0.000 0.810 115 E CB -0.119 29.577 29.700 -0.007 0.000 0.742 115 E HN 0.351 8.580 8.360 -0.032 0.112 0.466 116 A N -3.230 119.596 122.820 0.009 0.000 2.015 116 A HA -0.078 4.244 4.320 0.004 0.000 0.219 116 A C 0.013 177.604 177.584 0.012 0.000 1.163 116 A CA 0.765 52.807 52.037 0.008 0.000 0.646 116 A CB 0.690 19.695 19.000 0.008 0.000 0.806 116 A HN -0.647 7.400 8.150 0.002 0.104 0.448 117 G N -2.425 106.391 108.800 0.025 0.000 2.314 117 G HA2 -0.107 3.870 3.960 0.029 0.000 0.286 117 G HA3 -0.107 3.853 3.960 0.001 0.000 0.286 117 G C -1.995 172.924 174.900 0.031 0.000 1.270 117 G CA -0.665 44.447 45.100 0.021 0.000 1.277 117 G HN -0.397 7.744 8.290 0.037 0.172 0.635 118 L N 1.671 122.940 121.223 0.076 0.000 2.536 118 L HA 0.042 4.454 4.340 0.120 0.000 0.282 118 L C -1.451 175.465 176.870 0.077 0.000 1.147 118 L CA 0.499 55.409 54.840 0.117 0.000 0.936 118 L CB -0.164 42.022 42.059 0.210 0.000 1.279 118 L HN -0.553 7.731 8.230 0.090 0.000 0.461 119 E N 6.046 126.256 120.200 0.017 0.000 2.302 119 E HA 0.244 4.609 4.350 0.026 0.000 0.263 119 E C -1.717 174.844 176.600 -0.065 0.000 0.897 119 E CA -1.138 55.238 56.400 -0.040 0.000 0.809 119 E CB 1.786 31.411 29.700 -0.125 0.000 1.270 119 E HN -0.260 8.101 8.360 0.002 0.000 0.410 120 F N 0.000 119.963 119.950 0.021 0.000 2.286 120 F HA 0.000 4.531 4.527 0.006 0.000 0.279 120 F CA 0.000 58.004 58.000 0.007 0.000 1.383 120 F CB 0.000 39.007 39.000 0.012 0.000 1.145 120 F HN 0.000 8.394 8.300 0.157 0.000 0.574