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 1jhb_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQEFVNCKIQ PGKVVVFIKP TCPYCRRAQE ILSQLPIKQG LLEFVDITAT DATA SEQUENCE NHTNEIQDYL QQLTGARTVP RVFIGKDCIG GCSDLVSLQQ SGELLTRLKQ DATA SEQUENCE IGALQ 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 2 A HA 0.000 4.284 4.320 -0.060 0.000 0.244 2 A C 0.000 177.434 177.584 -0.250 0.000 1.274 2 A CA 0.000 51.995 52.037 -0.069 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 Q N 2.933 122.473 119.800 -0.434 0.000 2.548 3 Q HA 0.009 3.131 4.340 -2.031 0.000 0.230 3 Q C 1.468 177.148 176.000 -0.532 0.000 0.899 3 Q CA 1.726 56.891 55.803 -1.062 0.000 0.936 3 Q CB 0.303 28.437 28.738 -1.007 0.000 1.114 3 Q HN 0.484 8.590 8.270 -0.273 0.000 0.606 4 E N -0.164 119.899 120.200 -0.229 0.000 2.160 4 E HA -0.338 3.958 4.350 -0.090 0.000 0.195 4 E C 1.177 177.780 176.600 0.005 0.000 0.991 4 E CA 2.871 59.218 56.400 -0.088 0.000 0.810 4 E CB -0.788 28.875 29.700 -0.062 0.000 0.742 4 E HN 0.361 8.593 8.360 -0.214 0.000 0.466 5 F N -0.806 119.092 119.950 -0.086 0.000 2.026 5 F HA -0.297 4.230 4.527 -0.000 0.000 0.296 5 F C 1.451 177.272 175.800 0.035 0.000 1.133 5 F CA 3.411 61.401 58.000 -0.017 0.000 1.188 5 F CB -0.124 38.865 39.000 -0.017 0.000 0.968 5 F HN -0.259 8.099 8.300 0.136 0.024 0.476 6 V N -0.961 119.144 119.914 0.318 0.000 2.295 6 V HA -0.542 3.719 4.120 0.235 0.000 0.246 6 V C 2.071 178.258 176.094 0.154 0.000 1.049 6 V CA 3.979 66.339 62.300 0.099 0.000 1.024 6 V CB -0.654 31.027 31.823 -0.236 0.000 0.648 6 V HN -0.362 7.985 8.190 0.261 0.000 0.447 7 N N 0.212 119.001 118.700 0.148 0.000 2.043 7 N HA -0.317 4.480 4.740 0.095 0.000 0.193 7 N C 1.018 176.539 175.510 0.017 0.000 1.037 7 N CA 3.741 56.848 53.050 0.094 0.000 0.851 7 N CB 0.012 38.548 38.487 0.082 0.000 1.027 7 N HN -0.294 8.182 8.380 0.161 0.000 0.422 8 C N -2.403 116.896 119.300 -0.003 0.000 2.485 8 C HA -0.048 4.389 4.460 -0.038 0.000 0.277 8 C C 1.516 176.475 174.990 -0.051 0.000 1.376 8 C CA 0.947 59.940 59.018 -0.042 0.000 1.759 8 C CB 1.006 28.702 27.740 -0.074 0.000 1.970 8 C HN 0.173 8.292 8.230 0.001 0.111 0.509 9 K N -1.243 119.154 120.400 -0.006 0.000 2.097 9 K HA -0.169 4.104 4.320 -0.078 0.000 0.205 9 K C 0.753 177.339 176.600 -0.024 0.000 1.050 9 K CA 1.646 57.938 56.287 0.008 0.000 0.938 9 K CB 0.375 32.995 32.500 0.201 0.000 0.718 9 K HN -0.590 7.598 8.250 0.047 0.091 0.442 10 I N -2.736 117.818 120.570 -0.026 0.000 2.720 10 I HA -0.260 3.810 4.170 -0.167 0.000 0.287 10 I C -1.901 174.151 176.117 -0.108 0.000 1.090 10 I CA 0.739 61.944 61.300 -0.159 0.000 1.384 10 I CB 0.528 38.271 38.000 -0.429 0.000 1.420 10 I HN -0.496 7.732 8.210 0.030 0.000 0.575 11 Q N -0.305 119.442 119.800 -0.089 0.000 2.565 11 Q HA 0.432 4.745 4.340 -0.047 0.000 0.294 11 Q C -2.545 173.441 176.000 -0.024 0.000 1.005 11 Q CA -3.361 52.411 55.803 -0.051 0.000 0.771 11 Q CB 1.493 30.203 28.738 -0.046 0.000 1.486 11 Q HN -0.113 8.102 8.270 -0.092 0.000 0.422 12 P HA -0.038 4.276 4.420 0.026 0.122 0.272 12 P C 0.623 177.920 177.300 -0.005 0.000 1.230 12 P CA 0.758 63.864 63.100 0.009 0.000 0.788 12 P CB 0.189 31.896 31.700 0.012 0.000 0.949 13 G N -1.708 107.091 108.800 -0.002 0.000 2.249 13 G HA2 -0.453 3.696 3.960 -0.009 0.000 0.273 13 G HA3 -0.453 3.499 3.960 -0.012 0.000 0.273 13 G C -1.284 173.600 174.900 -0.025 0.000 1.036 13 G CA 0.549 45.641 45.100 -0.012 0.000 0.824 13 G HN 0.404 8.699 8.290 0.007 0.000 0.504 14 K N -2.745 117.637 120.400 -0.031 0.000 2.532 14 K HA 0.265 4.550 4.320 -0.058 0.000 0.265 14 K C -2.685 173.882 176.600 -0.055 0.000 0.948 14 K CA -1.381 54.873 56.287 -0.055 0.000 0.842 14 K CB 3.384 35.840 32.500 -0.074 0.000 1.392 14 K HN -0.611 7.602 8.250 -0.017 0.027 0.436 15 V N 4.554 124.413 119.914 -0.091 0.000 2.184 15 V HA 0.261 4.508 4.120 -0.047 -0.155 0.262 15 V C -1.075 174.905 176.094 -0.190 0.000 1.209 15 V CA -0.869 61.367 62.300 -0.106 0.000 1.070 15 V CB -0.792 30.960 31.823 -0.118 0.000 1.244 15 V HN 0.724 8.714 8.190 -0.113 0.132 0.477 16 V N 8.564 128.384 119.914 -0.156 0.000 2.607 16 V HA 0.289 4.388 4.120 -0.340 -0.183 0.289 16 V C -1.273 174.663 176.094 -0.263 0.000 1.053 16 V CA 0.030 62.162 62.300 -0.280 0.000 0.996 16 V CB 1.463 33.102 31.823 -0.306 0.000 0.995 16 V HN 0.049 8.199 8.190 -0.067 0.000 0.476 17 V N 6.313 126.005 119.914 -0.370 0.000 2.524 17 V HA 0.414 4.701 4.120 -0.013 -0.175 0.297 17 V C -1.053 174.937 176.094 -0.174 0.000 1.035 17 V CA -1.078 61.133 62.300 -0.147 0.000 0.867 17 V CB 2.135 33.952 31.823 -0.010 0.000 1.004 17 V HN 0.893 8.827 8.190 -0.428 0.000 0.426 18 F N 7.866 127.943 119.950 0.211 0.000 2.427 18 F HA 0.591 5.429 4.527 0.191 -0.196 0.352 18 F C 0.158 176.063 175.800 0.174 0.000 1.100 18 F CA 0.303 58.417 58.000 0.191 0.000 1.191 18 F CB 0.776 39.888 39.000 0.186 0.000 1.128 18 F HN 0.477 8.947 8.300 0.283 0.000 0.533 19 I N -4.999 115.751 120.570 0.301 0.000 3.279 19 I HA 0.730 5.020 4.170 0.200 0.000 0.315 19 I C -2.334 173.880 176.117 0.162 0.000 1.187 19 I CA -2.401 59.026 61.300 0.211 0.000 0.953 19 I CB 4.848 42.958 38.000 0.184 0.000 1.279 19 I HN 1.015 9.408 8.210 0.304 0.000 0.465 20 K N -3.843 116.626 120.400 0.116 0.000 2.498 20 K HA 0.556 4.924 4.320 0.080 0.000 0.254 20 K C -1.272 175.362 176.600 0.057 0.000 0.933 20 K CA -2.780 53.556 56.287 0.081 0.000 0.806 20 K CB 0.871 33.414 32.500 0.072 0.000 1.301 20 K HN -0.533 7.784 8.250 0.111 0.000 0.432 21 P HA 0.026 4.447 4.420 0.002 0.000 0.233 21 P C -0.588 176.719 177.300 0.011 0.000 1.167 21 P CA 1.525 64.633 63.100 0.014 0.000 0.770 21 P CB 0.157 31.863 31.700 0.010 0.000 0.837 22 T N -5.350 109.217 114.554 0.023 0.000 3.100 22 T HA -0.015 4.338 4.350 0.005 0.000 0.253 22 T C 0.660 175.376 174.700 0.027 0.000 1.118 22 T CA -0.270 61.841 62.100 0.018 0.000 1.058 22 T CB -0.260 68.621 68.868 0.022 0.000 0.953 22 T HN -0.427 7.789 8.240 0.032 0.043 0.515 23 C N 5.493 124.825 119.300 0.052 0.000 2.566 23 C HA 0.144 4.664 4.460 0.100 0.000 0.393 23 C C -0.489 174.513 174.990 0.019 0.000 1.309 23 C CA -0.368 58.701 59.018 0.086 0.000 1.801 23 C CB -0.480 27.354 27.740 0.156 0.000 2.493 23 C HN -0.485 7.613 8.230 0.053 0.164 0.575 24 P HA -0.166 4.192 4.420 -0.103 0.000 0.223 24 P C 0.394 177.614 177.300 -0.133 0.000 1.151 24 P CA 1.678 64.681 63.100 -0.162 0.000 0.787 24 P CB 0.501 32.028 31.700 -0.287 0.000 0.788 25 Y N -3.158 117.140 120.300 -0.003 0.000 2.373 25 Y HA -0.125 4.424 4.550 -0.001 0.000 0.293 25 Y C 1.753 177.653 175.900 -0.001 0.000 1.129 25 Y CA 2.553 60.654 58.100 0.002 0.000 1.226 25 Y CB -1.148 37.319 38.460 0.012 0.000 1.000 25 Y HN -0.150 8.098 8.280 -0.007 0.028 0.549 26 C N -1.740 117.652 119.300 0.153 0.000 2.435 26 C HA -0.374 4.145 4.460 0.099 0.000 0.279 26 C C 1.376 176.348 174.990 -0.029 0.000 1.321 26 C CA 5.462 64.523 59.018 0.072 0.000 1.752 26 C CB -0.359 27.419 27.740 0.064 0.000 1.959 26 C HN -0.327 7.860 8.230 0.149 0.132 0.500 27 R N -0.098 120.379 120.500 -0.039 0.000 2.092 27 R HA -0.358 3.897 4.340 -0.141 0.000 0.231 27 R C 1.722 177.983 176.300 -0.064 0.000 1.119 27 R CA 3.305 59.354 56.100 -0.084 0.000 0.970 27 R CB -0.354 29.904 30.300 -0.070 0.000 0.864 27 R HN -0.488 7.763 8.270 -0.014 0.011 0.440 28 R N -0.752 119.742 120.500 -0.009 0.000 2.082 28 R HA -0.352 3.990 4.340 0.002 0.000 0.234 28 R C 1.943 178.256 176.300 0.022 0.000 1.136 28 R CA 3.161 59.272 56.100 0.019 0.000 0.935 28 R CB -0.456 29.888 30.300 0.073 0.000 0.842 28 R HN -0.733 7.464 8.270 0.011 0.080 0.430 29 A N -2.456 120.393 122.820 0.049 0.000 1.948 29 A HA -0.398 3.979 4.320 0.096 0.000 0.220 29 A C 2.036 179.655 177.584 0.060 0.000 1.177 29 A CA 3.212 55.300 52.037 0.085 0.000 0.636 29 A CB -0.782 18.299 19.000 0.135 0.000 0.815 29 A HN -0.172 8.022 8.150 0.073 0.000 0.449 30 Q N -2.128 117.580 119.800 -0.154 0.000 2.050 30 Q HA -0.382 3.559 4.340 -0.665 0.000 0.202 30 Q C 2.481 178.414 176.000 -0.110 0.000 0.980 30 Q CA 4.089 59.642 55.803 -0.417 0.000 0.840 30 Q CB -0.004 28.363 28.738 -0.618 0.000 0.898 30 Q HN 0.134 8.303 8.270 -0.174 -0.003 0.424 31 E N 0.044 120.209 120.200 -0.059 0.000 2.028 31 E HA -0.295 4.055 4.350 -0.001 0.000 0.190 31 E C 2.223 178.847 176.600 0.039 0.000 0.984 31 E CA 2.527 58.924 56.400 -0.005 0.000 0.800 31 E CB -0.585 29.108 29.700 -0.012 0.000 0.758 31 E HN -0.598 7.633 8.360 -0.067 0.088 0.448 32 I N 0.384 120.982 120.570 0.046 0.000 2.113 32 I HA -0.430 3.905 4.170 0.045 -0.138 0.242 32 I C 1.970 178.137 176.117 0.084 0.000 1.064 32 I CA 3.943 65.279 61.300 0.060 0.000 1.320 32 I CB 0.033 38.070 38.000 0.062 0.000 1.028 32 I HN 0.028 8.256 8.210 0.031 0.000 0.406 33 L N -3.967 117.340 121.223 0.140 0.000 2.068 33 L HA -0.155 4.248 4.340 0.105 0.000 0.204 33 L C 2.424 179.390 176.870 0.159 0.000 1.076 33 L CA 2.581 57.519 54.840 0.163 0.000 0.753 33 L CB 0.439 42.645 42.059 0.245 0.000 0.910 33 L HN -0.017 8.196 8.230 0.159 0.112 0.439 34 S N -1.932 113.896 115.700 0.214 0.000 2.555 34 S HA -0.223 4.345 4.470 0.162 0.000 0.230 34 S C 1.254 175.907 174.600 0.088 0.000 0.978 34 S CA 2.005 60.306 58.200 0.168 0.000 0.934 34 S CB -0.356 62.962 63.200 0.197 0.000 0.766 34 S HN -0.185 8.164 8.310 0.246 0.109 0.533 35 Q N -1.195 118.646 119.800 0.069 0.000 2.297 35 Q HA -0.153 4.210 4.340 0.038 0.000 0.204 35 Q C 0.355 176.378 176.000 0.038 0.000 0.962 35 Q CA 1.243 57.072 55.803 0.044 0.000 0.879 35 Q CB 0.734 29.493 28.738 0.036 0.000 0.947 35 Q HN -0.215 8.054 8.270 0.077 0.047 0.462 36 L N 0.620 121.868 121.223 0.042 0.000 2.334 36 L HA 0.321 4.676 4.340 0.025 0.000 0.277 36 L C -1.895 174.990 176.870 0.025 0.000 1.075 36 L CA -3.103 51.755 54.840 0.030 0.000 0.804 36 L CB 0.238 42.314 42.059 0.029 0.000 1.174 36 L HN -0.571 7.544 8.230 0.056 0.148 0.438 37 P HA 0.072 4.501 4.420 0.015 0.000 0.274 37 P C -1.944 175.360 177.300 0.008 0.000 1.291 37 P CA -0.063 63.044 63.100 0.013 0.000 0.815 37 P CB -0.344 31.362 31.700 0.010 0.000 0.897 38 I N 2.774 123.347 120.570 0.005 0.000 2.730 38 I HA 0.043 4.210 4.170 -0.005 0.000 0.298 38 I C -1.164 174.948 176.117 -0.008 0.000 1.089 38 I CA -1.994 59.303 61.300 -0.004 0.000 1.041 38 I CB 4.328 42.323 38.000 -0.010 0.000 1.235 38 I HN -0.210 8.005 8.210 0.009 0.000 0.423 39 K N 2.801 123.192 120.400 -0.013 0.000 2.491 39 K HA -0.187 4.127 4.320 -0.010 0.000 0.279 39 K C 0.052 176.641 176.600 -0.019 0.000 1.026 39 K CA 0.136 56.414 56.287 -0.015 0.000 1.070 39 K CB 0.068 32.558 32.500 -0.017 0.000 0.887 39 K HN 0.008 8.112 8.250 -0.014 0.138 0.481 40 Q N 6.890 126.682 119.800 -0.013 0.000 2.300 40 Q HA -0.271 4.062 4.340 -0.011 0.000 0.280 40 Q C 0.927 176.914 176.000 -0.021 0.000 1.033 40 Q CA 2.257 58.053 55.803 -0.013 0.000 0.903 40 Q CB 0.130 28.865 28.738 -0.005 0.000 1.195 40 Q HN 0.677 8.942 8.270 -0.009 0.000 0.386 41 G N 4.606 113.389 108.800 -0.028 0.000 2.234 41 G HA2 -0.400 3.539 3.960 -0.035 0.000 0.235 41 G HA3 -0.400 3.540 3.960 -0.033 0.000 0.235 41 G C -0.033 174.829 174.900 -0.063 0.000 0.997 41 G CA 0.003 45.080 45.100 -0.039 0.000 0.623 41 G HN 0.561 8.836 8.290 -0.026 0.000 0.514 42 L N 0.313 121.496 121.223 -0.066 0.000 2.156 42 L HA -0.089 4.202 4.340 -0.082 0.000 0.208 42 L C -0.063 176.722 176.870 -0.142 0.000 1.095 42 L CA 1.484 56.273 54.840 -0.086 0.000 0.770 42 L CB 0.091 42.110 42.059 -0.066 0.000 0.914 42 L HN -0.324 7.805 8.230 -0.052 0.070 0.439 43 L N -1.389 119.734 121.223 -0.166 0.000 2.325 43 L HA 0.138 4.458 4.340 -0.354 -0.192 0.284 43 L C -0.872 175.762 176.870 -0.394 0.000 1.089 43 L CA -0.871 53.777 54.840 -0.320 0.000 0.836 43 L CB -1.358 40.532 42.059 -0.282 0.000 1.184 43 L HN -0.345 7.816 8.230 -0.115 0.000 0.444 44 E N 7.817 127.731 120.200 -0.477 0.000 2.235 44 E HA 0.259 4.469 4.350 -0.233 0.000 0.252 44 E C -1.839 174.500 176.600 -0.435 0.000 0.886 44 E CA -1.813 54.379 56.400 -0.347 0.000 0.767 44 E CB 2.763 32.339 29.700 -0.207 0.000 1.205 44 E HN 0.582 8.664 8.360 -0.465 0.000 0.421 45 F N 5.362 125.281 119.950 -0.053 0.000 2.439 45 F HA 0.264 4.932 4.527 -0.073 -0.184 0.356 45 F C 0.240 176.020 175.800 -0.034 0.000 1.161 45 F CA -0.290 57.683 58.000 -0.045 0.000 1.151 45 F CB -0.325 38.671 39.000 -0.006 0.000 1.222 45 F HN 0.442 8.733 8.300 -0.015 0.000 0.558 46 V N 5.721 125.650 119.914 0.026 0.000 2.546 46 V HA -0.048 4.145 4.120 0.123 0.000 0.284 46 V C -1.018 175.208 176.094 0.221 0.000 1.050 46 V CA -0.943 61.407 62.300 0.084 0.000 0.981 46 V CB 1.547 33.321 31.823 -0.082 0.000 0.990 46 V HN 0.865 8.885 8.190 -0.095 0.113 0.474 47 D N 4.690 125.238 120.400 0.246 0.000 2.225 47 D HA 0.394 5.319 4.640 0.182 -0.175 0.249 47 D C 0.539 176.933 176.300 0.156 0.000 1.052 47 D CA -0.420 53.694 54.000 0.191 0.000 0.909 47 D CB 2.287 43.169 40.800 0.137 0.000 1.186 47 D HN 0.141 8.664 8.370 0.254 0.000 0.431 48 I N -3.131 117.495 120.570 0.094 0.000 3.974 48 I HA 0.397 4.549 4.170 -0.139 -0.065 0.334 48 I C -0.607 175.484 176.117 -0.043 0.000 1.437 48 I CA -0.752 60.541 61.300 -0.011 0.000 1.113 48 I CB 0.680 38.706 38.000 0.045 0.000 1.063 48 I HN 0.609 8.889 8.210 0.116 0.000 0.400 49 T N 0.386 114.932 114.554 -0.013 0.000 2.992 49 T HA 0.099 4.434 4.350 -0.026 0.000 0.255 49 T C 1.350 176.046 174.700 -0.007 0.000 0.938 49 T CA 0.819 62.913 62.100 -0.010 0.000 0.895 49 T CB 0.906 69.784 68.868 0.017 0.000 1.221 49 T HN 0.156 8.833 8.240 0.019 -0.426 0.512 50 A N 3.378 126.206 122.820 0.013 0.000 1.940 50 A HA -0.109 4.228 4.320 0.030 0.000 0.219 50 A C 0.185 177.783 177.584 0.024 0.000 1.176 50 A CA 2.912 54.968 52.037 0.032 0.000 0.631 50 A CB -0.070 18.969 19.000 0.066 0.000 0.814 50 A HN 0.133 8.680 8.150 0.029 -0.380 0.446 51 T N -6.992 107.562 114.554 -0.000 0.000 3.567 51 T HA 0.082 4.442 4.350 0.017 0.000 0.314 51 T C -1.302 173.357 174.700 -0.068 0.000 0.942 51 T CA -0.527 61.590 62.100 0.027 0.000 0.997 51 T CB -0.280 68.684 68.868 0.160 0.000 1.205 51 T HN -0.197 8.006 8.240 -0.035 0.016 0.518 52 N N 2.586 121.159 118.700 -0.212 0.000 3.667 52 N HA 0.000 4.499 4.740 -0.402 0.000 0.347 52 N C -2.139 173.149 175.510 -0.371 0.000 1.550 52 N CA -0.311 52.503 53.050 -0.393 0.000 0.731 52 N CB 1.185 39.251 38.487 -0.702 0.000 2.741 52 N HN -0.568 7.719 8.380 -0.155 0.000 0.555 53 H N -1.396 117.582 119.070 -0.154 0.000 3.092 53 H HA 0.315 4.830 4.556 -0.067 0.000 0.308 53 H C -0.032 175.231 175.328 -0.107 0.000 1.047 53 H CA -0.787 55.205 56.048 -0.094 0.000 1.466 53 H CB 2.752 32.474 29.762 -0.066 0.000 1.597 53 H HN 0.250 8.388 8.280 -0.237 0.000 0.512 54 T N 5.244 119.814 114.554 0.028 0.000 2.565 54 T HA -0.533 3.835 4.350 -0.027 -0.035 0.265 54 T C 1.724 176.435 174.700 0.019 0.000 1.082 54 T CA 4.118 66.221 62.100 0.005 0.000 1.173 54 T CB 0.406 69.284 68.868 0.016 0.000 0.864 54 T HN 0.304 8.565 8.240 0.034 0.000 0.425 55 N N -0.076 118.639 118.700 0.025 0.000 2.182 55 N HA -0.299 4.444 4.740 0.004 0.000 0.192 55 N C 2.046 177.562 175.510 0.010 0.000 1.007 55 N CA 2.858 55.911 53.050 0.005 0.000 0.873 55 N CB -0.585 37.887 38.487 -0.026 0.000 0.998 55 N HN 0.466 8.863 8.380 0.029 0.000 0.436 56 E N -0.836 119.383 120.200 0.031 0.000 2.038 56 E HA -0.128 4.240 4.350 0.029 0.000 0.190 56 E C 1.822 178.458 176.600 0.059 0.000 0.967 56 E CA 2.472 58.897 56.400 0.043 0.000 0.816 56 E CB 0.559 30.305 29.700 0.078 0.000 0.784 56 E HN -0.837 7.417 8.360 0.063 0.144 0.456 57 I N 1.340 121.931 120.570 0.034 0.000 2.315 57 I HA -0.418 3.819 4.170 0.112 0.000 0.251 57 I C 2.557 178.693 176.117 0.032 0.000 1.125 57 I CA 4.450 65.767 61.300 0.030 0.000 1.392 57 I CB 0.088 38.028 38.000 -0.100 0.000 1.065 57 I HN -0.152 8.069 8.210 0.018 0.000 0.424 58 Q N -1.369 118.438 119.800 0.011 0.000 2.083 58 Q HA -0.328 4.002 4.340 -0.016 0.000 0.198 58 Q C 2.343 178.346 176.000 0.004 0.000 0.969 58 Q CA 3.613 59.416 55.803 -0.000 0.000 0.838 58 Q CB -0.186 28.557 28.738 0.007 0.000 0.900 58 Q HN 0.587 8.738 8.270 0.012 0.127 0.436 59 D N 0.546 120.963 120.400 0.029 0.000 2.117 59 D HA -0.232 4.415 4.640 0.012 0.000 0.198 59 D C 1.924 178.260 176.300 0.060 0.000 0.982 59 D CA 3.136 57.157 54.000 0.035 0.000 0.828 59 D CB -0.170 40.656 40.800 0.043 0.000 0.967 59 D HN -0.570 7.732 8.370 0.037 0.090 0.464 60 Y N 1.058 121.342 120.300 -0.027 0.000 2.128 60 Y HA -0.406 4.136 4.550 -0.013 0.000 0.284 60 Y C 1.656 177.542 175.900 -0.022 0.000 1.154 60 Y CA 2.717 60.803 58.100 -0.025 0.000 1.149 60 Y CB -0.103 38.337 38.460 -0.034 0.000 0.976 60 Y HN 0.074 8.462 8.280 0.179 0.000 0.505 61 L N -2.176 118.907 121.223 -0.233 0.000 2.079 61 L HA -0.546 3.560 4.340 -0.390 0.000 0.210 61 L C 2.308 179.070 176.870 -0.181 0.000 1.081 61 L CA 3.173 57.860 54.840 -0.254 0.000 0.752 61 L CB -0.625 41.361 42.059 -0.122 0.000 0.896 61 L HN 0.498 8.587 8.230 -0.042 0.117 0.433 62 Q N -0.518 119.215 119.800 -0.111 0.000 2.045 62 Q HA -0.498 3.900 4.340 -0.072 -0.101 0.206 62 Q C 2.647 178.591 176.000 -0.094 0.000 0.991 62 Q CA 3.758 59.514 55.803 -0.078 0.000 0.851 62 Q CB -0.256 28.457 28.738 -0.040 0.000 0.911 62 Q HN 0.139 8.168 8.270 -0.078 0.195 0.418 63 Q N -1.383 118.352 119.800 -0.109 0.000 2.046 63 Q HA -0.238 4.070 4.340 -0.053 0.000 0.200 63 Q C 2.488 178.403 176.000 -0.141 0.000 0.975 63 Q CA 2.687 58.435 55.803 -0.090 0.000 0.836 63 Q CB 0.133 28.854 28.738 -0.029 0.000 0.896 63 Q HN -0.594 7.536 8.270 -0.105 0.077 0.428 64 L N -3.498 117.551 121.223 -0.290 0.000 2.179 64 L HA -0.061 4.179 4.340 -0.166 0.000 0.208 64 L C 0.946 177.747 176.870 -0.115 0.000 1.096 64 L CA 2.010 56.690 54.840 -0.266 0.000 0.779 64 L CB 0.633 42.335 42.059 -0.595 0.000 0.922 64 L HN 0.064 8.028 8.230 -0.444 0.000 0.443 65 T N -8.518 105.962 114.554 -0.124 0.000 2.975 65 T HA 0.101 4.388 4.350 -0.104 0.000 0.261 65 T C 0.688 175.326 174.700 -0.103 0.000 0.984 65 T CA -0.045 61.987 62.100 -0.114 0.000 0.911 65 T CB 3.084 71.860 68.868 -0.154 0.000 1.127 65 T HN -0.039 8.103 8.240 -0.162 0.000 0.514 66 G N 1.944 110.692 108.800 -0.086 0.000 2.176 66 G HA2 -0.325 3.623 3.960 -0.057 0.000 0.232 66 G HA3 -0.325 3.596 3.960 -0.064 0.000 0.232 66 G C -1.546 173.316 174.900 -0.063 0.000 0.986 66 G CA -0.001 45.059 45.100 -0.067 0.000 0.643 66 G HN -0.150 7.981 8.290 -0.094 0.103 0.522 67 A N -1.987 120.790 122.820 -0.070 0.000 2.589 67 A HA 0.299 4.588 4.320 -0.051 0.000 0.296 67 A C -2.139 175.412 177.584 -0.055 0.000 1.062 67 A CA -0.735 51.267 52.037 -0.060 0.000 0.686 67 A CB 1.841 20.803 19.000 -0.064 0.000 1.282 67 A HN -0.775 7.271 8.150 -0.083 0.055 0.404 68 R N -2.658 117.818 120.500 -0.041 0.000 2.225 68 R HA 0.038 4.449 4.340 -0.034 -0.092 0.194 68 R C -0.531 175.760 176.300 -0.015 0.000 0.957 68 R CA -0.012 56.071 56.100 -0.028 0.000 1.042 68 R CB 0.610 30.899 30.300 -0.019 0.000 1.004 68 R HN 0.395 8.642 8.270 -0.039 0.000 0.509 69 T N -0.162 114.376 114.554 -0.027 0.000 2.919 69 T HA 0.027 4.374 4.350 -0.006 0.000 0.302 69 T C -0.892 173.796 174.700 -0.021 0.000 1.031 69 T CA -0.110 61.973 62.100 -0.029 0.000 1.127 69 T CB 0.589 69.418 68.868 -0.065 0.000 0.952 69 T HN -0.630 7.587 8.240 -0.039 0.000 0.540 70 V N -1.125 118.794 119.914 0.008 0.000 3.096 70 V HA 0.419 4.577 4.120 0.063 0.000 0.319 70 V C -1.016 175.100 176.094 0.037 0.000 1.103 70 V CA -4.244 58.090 62.300 0.056 0.000 1.016 70 V CB 0.507 32.396 31.823 0.110 0.000 1.090 70 V HN 0.183 8.385 8.190 0.020 0.000 0.449 71 P HA 0.028 4.683 4.420 0.167 -0.134 0.271 71 P C -1.355 176.013 177.300 0.114 0.000 1.233 71 P CA -0.140 63.040 63.100 0.132 0.000 0.789 71 P CB 1.345 33.135 31.700 0.150 0.000 0.951 72 R N -0.156 120.453 120.500 0.182 0.000 2.545 72 R HA 0.426 4.966 4.340 0.073 -0.157 0.289 72 R C -1.159 175.267 176.300 0.210 0.000 1.327 72 R CA -0.659 55.545 56.100 0.175 0.000 1.040 72 R CB 2.015 32.461 30.300 0.242 0.000 1.176 72 R HN 0.321 8.737 8.270 0.244 0.000 0.518 73 V N 6.880 126.846 119.914 0.086 0.000 2.461 73 V HA -0.038 4.146 4.120 0.107 0.000 0.275 73 V C -1.848 174.259 176.094 0.021 0.000 1.047 73 V CA 1.092 63.435 62.300 0.072 0.000 0.955 73 V CB 0.801 32.647 31.823 0.039 0.000 0.988 73 V HN 0.293 8.500 8.190 0.027 0.000 0.471 74 F N 8.636 128.597 119.950 0.018 0.000 2.311 74 F HA 0.336 5.079 4.527 0.042 -0.190 0.371 74 F C -1.480 174.304 175.800 -0.026 0.000 1.083 74 F CA -1.434 56.580 58.000 0.024 0.000 1.113 74 F CB 1.597 40.642 39.000 0.076 0.000 1.349 74 F HN 0.901 9.332 8.300 0.218 0.000 0.470 75 I N 4.272 124.917 120.570 0.126 0.000 2.347 75 I HA -0.043 4.153 4.170 0.044 0.000 0.294 75 I C 0.083 176.263 176.117 0.105 0.000 1.090 75 I CA -1.146 60.196 61.300 0.070 0.000 1.314 75 I CB 0.290 38.305 38.000 0.024 0.000 1.423 75 I HN 0.577 8.831 8.210 0.073 0.000 0.503 76 G N 10.208 119.060 108.800 0.087 0.000 2.172 76 G HA2 -0.425 3.802 3.960 0.045 0.000 0.244 76 G HA3 -0.425 3.563 3.960 0.046 0.000 0.244 76 G C -0.337 174.637 174.900 0.123 0.000 0.743 76 G CA 0.761 45.905 45.100 0.073 0.000 1.146 76 G HN 0.641 8.965 8.290 0.056 0.000 0.327 77 K N -1.385 119.119 120.400 0.174 0.000 3.013 77 K HA -0.499 3.966 4.320 0.242 0.000 0.275 77 K C -1.326 175.504 176.600 0.382 0.000 1.086 77 K CA 1.554 57.988 56.287 0.246 0.000 0.814 77 K CB -0.712 31.851 32.500 0.105 0.000 1.212 77 K HN -0.124 8.197 8.250 0.119 0.000 0.468 78 D N -0.457 120.139 120.400 0.327 0.000 2.440 78 D HA 0.122 4.835 4.640 0.121 0.000 0.239 78 D C -1.608 174.632 176.300 -0.101 0.000 1.084 78 D CA -0.929 53.147 54.000 0.126 0.000 0.843 78 D CB 1.924 42.753 40.800 0.048 0.000 1.097 78 D HN -0.317 8.025 8.370 0.288 0.201 0.531 79 C N 6.621 125.553 119.300 -0.613 0.000 2.657 79 C HA -0.029 3.956 4.460 -1.115 -0.194 0.404 79 C C 1.038 175.793 174.990 -0.392 0.000 1.369 79 C CA 0.599 59.027 59.018 -0.984 0.000 1.665 79 C CB -0.253 26.690 27.740 -1.329 0.000 2.453 79 C HN 0.755 8.742 8.230 -0.404 0.000 0.599 80 I N 3.772 124.192 120.570 -0.251 0.000 2.876 80 I HA 0.141 4.241 4.170 -0.117 0.000 0.264 80 I C -0.504 175.539 176.117 -0.123 0.000 1.204 80 I CA 0.064 61.284 61.300 -0.134 0.000 1.485 80 I CB 0.967 38.922 38.000 -0.074 0.000 1.103 80 I HN 0.313 8.379 8.210 -0.240 0.000 0.446 81 G N -1.957 106.754 108.800 -0.148 0.000 2.270 81 G HA2 -0.135 3.748 3.960 -0.128 0.000 0.268 81 G HA3 -0.135 3.772 3.960 -0.088 0.000 0.268 81 G C -1.866 172.986 174.900 -0.079 0.000 1.312 81 G CA -0.925 44.108 45.100 -0.111 0.000 1.050 81 G HN -0.983 7.168 8.290 -0.191 0.024 0.474 82 G N -2.102 106.658 108.800 -0.066 0.000 2.583 82 G HA2 0.397 4.549 3.960 -0.028 0.000 0.280 82 G HA3 0.397 4.306 3.960 -0.084 0.000 0.280 82 G C 0.432 175.307 174.900 -0.041 0.000 1.376 82 G CA -1.015 44.052 45.100 -0.056 0.000 1.043 82 G HN 0.064 8.311 8.290 -0.072 0.000 0.538 83 C N -1.883 117.389 119.300 -0.047 0.000 2.432 83 C HA -0.248 4.225 4.460 0.021 0.000 0.282 83 C C 1.642 176.622 174.990 -0.016 0.000 1.388 83 C CA 1.387 60.401 59.018 -0.006 0.000 1.777 83 C CB -1.077 26.687 27.740 0.041 0.000 1.882 83 C HN 0.532 8.702 8.230 -0.100 0.000 0.520 84 S N 2.827 118.494 115.700 -0.055 0.000 2.356 84 S HA -0.379 4.082 4.470 -0.015 0.000 0.223 84 S C 1.766 176.352 174.600 -0.023 0.000 1.032 84 S CA 4.585 62.762 58.200 -0.037 0.000 1.005 84 S CB -0.692 62.473 63.200 -0.059 0.000 0.867 84 S HN 0.091 8.324 8.310 -0.100 0.018 0.449 85 D N 1.951 122.331 120.400 -0.032 0.000 2.117 85 D HA -0.149 4.477 4.640 -0.024 0.000 0.198 85 D C 2.179 178.470 176.300 -0.014 0.000 0.982 85 D CA 3.176 57.159 54.000 -0.027 0.000 0.828 85 D CB -0.025 40.750 40.800 -0.041 0.000 0.967 85 D HN -0.681 7.662 8.370 -0.046 0.000 0.464 86 L N 0.464 121.683 121.223 -0.007 0.000 2.079 86 L HA -0.317 4.027 4.340 0.007 0.000 0.210 86 L C 1.988 178.868 176.870 0.017 0.000 1.081 86 L CA 3.211 58.057 54.840 0.011 0.000 0.752 86 L CB -0.138 41.938 42.059 0.029 0.000 0.896 86 L HN 0.095 8.317 8.230 -0.013 0.000 0.433 87 V N -1.004 118.920 119.914 0.017 0.000 2.295 87 V HA -0.502 3.633 4.120 0.025 0.000 0.246 87 V C 2.020 178.121 176.094 0.012 0.000 1.049 87 V CA 4.928 67.240 62.300 0.019 0.000 1.024 87 V CB -0.710 31.127 31.823 0.023 0.000 0.648 87 V HN 0.098 8.296 8.190 0.013 0.000 0.447 88 S N 0.191 115.894 115.700 0.004 0.000 2.351 88 S HA -0.346 4.126 4.470 0.003 0.000 0.220 88 S C 2.152 176.754 174.600 0.002 0.000 1.035 88 S CA 4.021 62.222 58.200 0.001 0.000 1.031 88 S CB -0.321 62.876 63.200 -0.005 0.000 0.928 88 S HN -0.860 7.369 8.310 0.001 0.081 0.433 89 L N -0.250 120.974 121.223 0.001 0.000 2.191 89 L HA -0.260 4.080 4.340 -0.001 0.000 0.212 89 L C 2.047 178.922 176.870 0.007 0.000 1.103 89 L CA 3.603 58.444 54.840 0.001 0.000 0.769 89 L CB -0.399 41.658 42.059 -0.003 0.000 0.908 89 L HN 0.181 8.410 8.230 -0.002 0.000 0.438 90 Q N -0.211 119.596 119.800 0.012 0.000 2.016 90 Q HA -0.462 3.887 4.340 0.016 0.000 0.200 90 Q C 2.321 178.328 176.000 0.012 0.000 0.978 90 Q CA 3.441 59.253 55.803 0.016 0.000 0.833 90 Q CB 0.016 28.768 28.738 0.023 0.000 0.895 90 Q HN 0.099 8.275 8.270 0.013 0.102 0.427 91 Q N -1.647 118.160 119.800 0.011 0.000 2.079 91 Q HA -0.205 4.141 4.340 0.010 0.000 0.200 91 Q C 2.249 178.253 176.000 0.007 0.000 0.974 91 Q CA 2.398 58.206 55.803 0.009 0.000 0.840 91 Q CB 0.041 28.784 28.738 0.009 0.000 0.898 91 Q HN -0.207 8.070 8.270 0.012 0.000 0.430 92 S N -2.795 112.908 115.700 0.005 0.000 2.453 92 S HA -0.123 4.349 4.470 0.003 0.000 0.231 92 S C 0.526 175.128 174.600 0.003 0.000 1.005 92 S CA 0.883 59.085 58.200 0.003 0.000 0.949 92 S CB 0.400 63.601 63.200 0.001 0.000 0.774 92 S HN 0.331 8.533 8.310 0.005 0.110 0.510 93 G N 0.358 109.161 108.800 0.005 0.000 2.162 93 G HA2 -0.260 3.786 3.960 0.007 0.000 0.260 93 G HA3 -0.260 3.703 3.960 0.005 0.000 0.260 93 G C 1.020 175.923 174.900 0.004 0.000 0.976 93 G CA 0.786 45.889 45.100 0.005 0.000 0.655 93 G HN -0.631 7.550 8.290 0.006 0.114 0.533 94 E N 0.950 121.151 120.200 0.002 0.000 2.153 94 E HA -0.334 4.016 4.350 -0.000 0.000 0.194 94 E C 1.328 177.928 176.600 0.000 0.000 0.988 94 E CA 2.514 58.914 56.400 -0.000 0.000 0.811 94 E CB -0.150 29.549 29.700 -0.003 0.000 0.746 94 E HN -0.454 7.876 8.360 0.002 0.031 0.466 95 L N 0.047 121.271 121.223 0.002 0.000 2.042 95 L HA -0.314 4.027 4.340 0.001 0.000 0.210 95 L C 1.324 178.196 176.870 0.005 0.000 1.076 95 L CA 3.368 58.211 54.840 0.004 0.000 0.749 95 L CB -0.299 41.765 42.059 0.009 0.000 0.893 95 L HN 0.124 8.212 8.230 0.004 0.144 0.432 96 L N -3.253 117.973 121.223 0.005 0.000 2.017 96 L HA -0.357 3.986 4.340 0.006 0.000 0.208 96 L C 2.292 179.164 176.870 0.003 0.000 1.073 96 L CA 3.981 58.824 54.840 0.005 0.000 0.745 96 L CB -2.037 40.026 42.059 0.006 0.000 0.894 96 L HN -0.347 7.760 8.230 0.006 0.126 0.432 97 T N 1.022 115.578 114.554 0.003 0.000 2.708 97 T HA -0.382 3.969 4.350 0.002 0.000 0.266 97 T C 2.006 176.707 174.700 0.002 0.000 1.037 97 T CA 4.859 66.960 62.100 0.002 0.000 1.146 97 T CB -0.530 68.339 68.868 0.001 0.000 0.865 97 T HN -0.567 7.675 8.240 0.003 0.000 0.435 98 R N 1.132 121.632 120.500 0.001 0.000 2.096 98 R HA -0.343 3.999 4.340 0.002 0.000 0.240 98 R C 2.522 178.825 176.300 0.004 0.000 1.139 98 R CA 2.939 59.040 56.100 0.002 0.000 0.952 98 R CB -0.294 30.006 30.300 -0.001 0.000 0.854 98 R HN -0.199 8.072 8.270 0.001 0.000 0.436 99 L N -1.140 120.084 121.223 0.002 0.000 2.017 99 L HA -0.288 4.053 4.340 0.001 0.000 0.208 99 L C 2.475 179.345 176.870 0.000 0.000 1.073 99 L CA 3.361 58.201 54.840 0.000 0.000 0.745 99 L CB 0.016 42.074 42.059 -0.002 0.000 0.894 99 L HN 0.294 8.419 8.230 0.002 0.106 0.432 100 K N -1.329 119.072 120.400 0.001 0.000 2.211 100 K HA -0.355 3.964 4.320 -0.001 0.000 0.203 100 K C 2.500 179.100 176.600 0.001 0.000 1.050 100 K CA 2.790 59.077 56.287 0.000 0.000 0.945 100 K CB -0.370 32.130 32.500 0.001 0.000 0.732 100 K HN 0.004 8.255 8.250 0.001 0.000 0.451 101 Q N 0.524 120.326 119.800 0.003 0.000 2.096 101 Q HA -0.245 4.097 4.340 0.003 0.000 0.208 101 Q C 1.729 177.732 176.000 0.004 0.000 0.993 101 Q CA 2.970 58.775 55.803 0.004 0.000 0.862 101 Q CB -0.009 28.733 28.738 0.006 0.000 0.915 101 Q HN -0.487 7.775 8.270 0.003 0.009 0.416 102 I N -8.138 112.435 120.570 0.004 0.000 3.550 102 I HA 0.157 4.329 4.170 0.005 0.000 0.295 102 I C -0.194 175.921 176.117 -0.003 0.000 1.291 102 I CA -0.407 60.895 61.300 0.003 0.000 1.298 102 I CB -0.058 37.946 38.000 0.006 0.000 1.026 102 I HN -0.550 7.557 8.210 0.004 0.105 0.491 103 G N -1.060 107.738 108.800 -0.003 0.000 2.182 103 G HA2 -0.480 3.518 3.960 -0.004 0.000 0.248 103 G HA3 -0.480 3.477 3.960 -0.006 0.000 0.248 103 G C -0.620 174.275 174.900 -0.008 0.000 1.042 103 G CA 0.461 45.558 45.100 -0.005 0.000 0.775 103 G HN -0.038 8.031 8.290 -0.001 0.220 0.501 104 A N 0.941 123.756 122.820 -0.008 0.000 1.849 104 A HA -0.093 4.217 4.320 -0.016 0.000 0.214 104 A C 0.112 177.691 177.584 -0.008 0.000 1.269 104 A CA 0.714 52.744 52.037 -0.012 0.000 0.605 104 A CB 0.781 19.773 19.000 -0.013 0.000 0.937 104 A HN -0.540 7.607 8.150 -0.006 0.000 0.461 105 L N -2.252 118.968 121.223 -0.004 0.000 2.499 105 L HA -0.081 4.439 4.340 -0.002 -0.181 0.273 105 L C -0.701 176.168 176.870 -0.001 0.000 1.195 105 L CA 0.441 55.280 54.840 -0.002 0.000 0.882 105 L CB -0.942 41.118 42.059 0.001 0.000 1.133 105 L HN -0.122 8.106 8.230 -0.004 0.000 0.483 106 Q N 0.000 119.800 119.800 -0.001 0.000 2.315 106 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 106 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 106 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 106 Q HN 0.000 8.270 8.270 0.000 0.000 0.481