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 2khe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGYRIEFDPR AEKELEKLDR EVARRILRFL RERVATLEDP RSLGEPLRGP DATA SEQUENCE ELGRFWKYRV GDYRLICHIQ DREATVLVLR VGHARDVYR 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 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 1 M C 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 G N 0.854 109.687 108.800 0.055 0.000 2.728 2 G HA2 0.235 4.286 3.960 0.152 0.000 0.294 2 G HA3 0.235 4.229 3.960 0.057 0.000 0.294 2 G C -1.713 173.265 174.900 0.131 0.000 1.398 2 G CA 0.437 45.599 45.100 0.104 0.000 1.183 2 G HN 0.025 8.325 8.290 0.016 0.000 0.578 3 Y N 1.877 122.147 120.300 -0.049 0.000 2.459 3 Y HA -0.123 4.488 4.550 -0.045 -0.088 0.349 3 Y C 0.463 176.343 175.900 -0.033 0.000 1.266 3 Y CA 0.517 58.589 58.100 -0.047 0.000 1.483 3 Y CB 0.828 39.254 38.460 -0.057 0.000 1.362 3 Y HN 0.268 8.850 8.280 0.504 0.000 0.628 4 R N 0.315 120.871 120.500 0.094 0.000 2.531 4 R HA 0.165 4.535 4.340 0.050 0.000 0.273 4 R C -1.287 175.065 176.300 0.086 0.000 1.070 4 R CA -0.109 56.028 56.100 0.061 0.000 1.112 4 R CB 1.576 31.890 30.300 0.023 0.000 1.049 4 R HN -0.091 8.209 8.270 0.051 0.000 0.508 5 I N 4.098 124.723 120.570 0.091 0.000 2.371 5 I HA 0.418 4.764 4.170 0.085 -0.125 0.282 5 I C -0.931 175.300 176.117 0.190 0.000 1.031 5 I CA -2.162 59.214 61.300 0.128 0.000 1.180 5 I CB -1.118 36.982 38.000 0.166 0.000 1.336 5 I HN 0.239 8.499 8.210 0.082 0.000 0.467 6 E N 7.067 127.344 120.200 0.127 0.000 2.263 6 E HA 0.313 4.824 4.350 0.269 0.000 0.264 6 E C -1.932 174.736 176.600 0.113 0.000 0.923 6 E CA -2.940 53.567 56.400 0.179 0.000 0.802 6 E CB 4.380 34.140 29.700 0.100 0.000 1.228 6 E HN 0.729 9.007 8.360 0.039 0.105 0.417 7 F N -0.499 119.490 119.950 0.065 0.000 2.562 7 F HA 0.109 4.688 4.527 0.087 0.000 0.319 7 F C -0.580 175.259 175.800 0.066 0.000 1.154 7 F CA -0.900 57.142 58.000 0.070 0.000 0.931 7 F CB 3.395 42.428 39.000 0.055 0.000 1.198 7 F HN 0.190 8.703 8.300 0.355 0.000 0.444 8 D N 4.766 125.268 120.400 0.171 0.000 2.364 8 D HA 0.090 4.801 4.640 0.118 0.000 0.236 8 D C 0.091 176.475 176.300 0.141 0.000 1.221 8 D CA 0.059 54.138 54.000 0.132 0.000 0.891 8 D CB 0.836 41.694 40.800 0.098 0.000 1.190 8 D HN -0.047 8.383 8.370 0.100 0.000 0.449 9 P HA -0.066 4.406 4.420 0.086 0.000 0.230 9 P C 0.060 177.406 177.300 0.077 0.000 1.158 9 P CA 1.401 64.551 63.100 0.084 0.000 0.769 9 P CB 0.258 31.996 31.700 0.064 0.000 0.807 10 R N -2.214 118.335 120.500 0.082 0.000 2.103 10 R HA 0.055 4.431 4.340 0.060 0.000 0.212 10 R C 1.650 178.003 176.300 0.088 0.000 1.107 10 R CA 1.945 58.087 56.100 0.071 0.000 1.025 10 R CB -0.705 29.630 30.300 0.059 0.000 0.929 10 R HN 0.211 8.466 8.270 0.088 0.068 0.456 11 A N 1.158 124.049 122.820 0.118 0.000 1.877 11 A HA -0.250 4.144 4.320 0.123 0.000 0.216 11 A C 1.599 179.293 177.584 0.183 0.000 1.186 11 A CA 3.076 55.208 52.037 0.158 0.000 0.620 11 A CB -0.985 18.132 19.000 0.195 0.000 0.822 11 A HN 0.252 8.473 8.150 0.118 0.000 0.443 12 E N -3.113 117.206 120.200 0.197 0.000 2.164 12 E HA -0.438 3.976 4.350 0.107 0.000 0.206 12 E C 2.607 179.243 176.600 0.061 0.000 1.032 12 E CA 3.511 59.982 56.400 0.119 0.000 0.832 12 E CB -0.616 29.136 29.700 0.087 0.000 0.742 12 E HN -0.365 8.122 8.360 0.212 0.000 0.460 13 K N -1.710 118.728 120.400 0.064 0.000 2.044 13 K HA -0.143 4.194 4.320 0.028 0.000 0.204 13 K C 2.570 179.200 176.600 0.048 0.000 1.049 13 K CA 2.348 58.661 56.287 0.043 0.000 0.945 13 K CB -0.325 32.198 32.500 0.040 0.000 0.724 13 K HN -0.702 7.586 8.250 0.076 0.008 0.440 14 E N -0.914 119.325 120.200 0.065 0.000 2.209 14 E HA -0.339 4.043 4.350 0.054 0.000 0.196 14 E C 2.093 178.738 176.600 0.076 0.000 0.993 14 E CA 2.778 59.218 56.400 0.067 0.000 0.819 14 E CB -0.191 29.552 29.700 0.072 0.000 0.745 14 E HN -0.609 7.733 8.360 0.074 0.062 0.477 15 L N -2.197 119.075 121.223 0.081 0.000 2.189 15 L HA 0.001 4.387 4.340 0.075 0.000 0.199 15 L C 1.878 178.759 176.870 0.018 0.000 1.074 15 L CA 2.431 57.311 54.840 0.066 0.000 0.783 15 L CB 0.736 42.852 42.059 0.095 0.000 0.955 15 L HN 0.258 8.503 8.230 0.089 0.038 0.460 16 E N -1.063 119.140 120.200 0.004 0.000 2.171 16 E HA -0.338 3.992 4.350 -0.033 0.000 0.197 16 E C 1.687 178.287 176.600 -0.001 0.000 0.997 16 E CA 2.408 58.800 56.400 -0.014 0.000 0.810 16 E CB -0.390 29.300 29.700 -0.017 0.000 0.738 16 E HN -0.200 8.168 8.360 0.014 0.000 0.467 17 K N -3.923 116.487 120.400 0.016 0.000 2.209 17 K HA -0.190 4.138 4.320 0.015 0.000 0.204 17 K C 1.059 177.675 176.600 0.027 0.000 1.048 17 K CA 1.005 57.305 56.287 0.022 0.000 0.940 17 K CB -0.262 32.257 32.500 0.031 0.000 0.729 17 K HN -0.368 7.871 8.250 0.024 0.026 0.451 18 L N -1.266 119.975 121.223 0.030 0.000 2.468 18 L HA -0.185 4.197 4.340 0.070 0.000 0.253 18 L C 0.253 177.126 176.870 0.004 0.000 1.237 18 L CA -0.669 54.192 54.840 0.036 0.000 0.823 18 L CB 0.356 42.426 42.059 0.019 0.000 1.124 18 L HN -0.479 7.604 8.230 0.027 0.164 0.504 19 D N -1.037 119.366 120.400 0.006 0.000 2.370 19 D HA -0.222 4.420 4.640 0.003 0.000 0.235 19 D C 1.224 177.503 176.300 -0.035 0.000 1.228 19 D CA 1.511 55.506 54.000 -0.007 0.000 0.884 19 D CB 1.808 42.611 40.800 0.004 0.000 1.201 19 D HN 0.128 8.518 8.370 0.034 0.000 0.456 20 R N 1.901 122.385 120.500 -0.027 0.000 2.057 20 R HA -0.286 4.032 4.340 -0.038 0.000 0.229 20 R C 1.958 178.231 176.300 -0.045 0.000 1.136 20 R CA 2.934 59.014 56.100 -0.034 0.000 0.952 20 R CB 0.157 30.443 30.300 -0.023 0.000 0.848 20 R HN 0.398 8.659 8.270 -0.016 0.000 0.430 21 E N -0.877 119.299 120.200 -0.039 0.000 2.110 21 E HA -0.308 4.021 4.350 -0.036 0.000 0.193 21 E C 2.644 179.199 176.600 -0.076 0.000 0.988 21 E CA 2.834 59.208 56.400 -0.042 0.000 0.804 21 E CB -0.190 29.495 29.700 -0.025 0.000 0.745 21 E HN -0.410 8.078 8.360 -0.028 -0.145 0.458 22 V N -0.039 119.807 119.914 -0.114 0.000 2.343 22 V HA -0.473 3.501 4.120 -0.242 0.000 0.247 22 V C 1.361 177.321 176.094 -0.224 0.000 1.051 22 V CA 4.364 66.521 62.300 -0.239 0.000 1.036 22 V CB -0.275 31.323 31.823 -0.375 0.000 0.654 22 V HN -0.519 7.862 8.190 -0.086 -0.243 0.451 23 A N -0.863 121.868 122.820 -0.148 0.000 1.877 23 A HA -0.328 3.923 4.320 -0.115 0.000 0.216 23 A C 1.610 179.146 177.584 -0.081 0.000 1.186 23 A CA 3.278 55.251 52.037 -0.108 0.000 0.620 23 A CB -0.888 18.063 19.000 -0.082 0.000 0.822 23 A HN -0.364 7.713 8.150 -0.121 0.000 0.443 24 R N -1.323 119.136 120.500 -0.068 0.000 2.096 24 R HA -0.345 3.966 4.340 -0.048 0.000 0.235 24 R C 2.009 178.295 176.300 -0.023 0.000 1.127 24 R CA 3.204 59.278 56.100 -0.045 0.000 0.968 24 R CB -0.151 30.128 30.300 -0.036 0.000 0.861 24 R HN -0.183 8.046 8.270 -0.069 0.000 0.440 25 R N -1.226 119.251 120.500 -0.038 0.000 2.081 25 R HA -0.287 4.062 4.340 0.015 0.000 0.235 25 R C 2.296 178.618 176.300 0.037 0.000 1.131 25 R CA 3.468 59.560 56.100 -0.013 0.000 0.960 25 R CB -0.227 30.035 30.300 -0.063 0.000 0.856 25 R HN -0.391 7.740 8.270 -0.067 0.100 0.436 26 I N 0.113 120.684 120.570 0.001 0.000 2.133 26 I HA -0.509 3.727 4.170 0.111 0.000 0.238 26 I C 1.854 178.080 176.117 0.181 0.000 1.074 26 I CA 4.010 65.364 61.300 0.090 0.000 1.342 26 I CB 0.014 38.043 38.000 0.049 0.000 1.053 26 I HN -0.455 7.717 8.210 -0.063 0.000 0.404 27 L N -1.746 119.534 121.223 0.095 0.000 2.021 27 L HA -0.516 3.924 4.340 0.167 0.000 0.215 27 L C 2.545 179.460 176.870 0.075 0.000 1.074 27 L CA 3.478 58.362 54.840 0.074 0.000 0.760 27 L CB -0.662 41.361 42.059 -0.060 0.000 0.889 27 L HN -0.269 7.980 8.230 0.032 0.000 0.433 28 R N -2.003 118.532 120.500 0.060 0.000 2.066 28 R HA -0.336 4.014 4.340 0.018 0.000 0.232 28 R C 2.352 178.689 176.300 0.061 0.000 1.131 28 R CA 2.760 58.888 56.100 0.046 0.000 0.955 28 R CB -0.355 29.970 30.300 0.040 0.000 0.851 28 R HN -0.242 8.056 8.270 0.048 0.001 0.432 29 F N 0.986 120.921 119.950 -0.025 0.000 2.192 29 F HA -0.326 4.184 4.527 -0.029 0.000 0.301 29 F C 1.245 177.004 175.800 -0.069 0.000 1.079 29 F CA 3.424 61.402 58.000 -0.036 0.000 1.303 29 F CB -0.223 38.758 39.000 -0.031 0.000 1.024 29 F HN 0.064 8.401 8.300 0.247 0.111 0.494 30 L N -2.827 118.290 121.223 -0.177 0.000 2.249 30 L HA -0.281 3.668 4.340 -0.651 0.000 0.207 30 L C 2.152 178.902 176.870 -0.200 0.000 1.090 30 L CA 2.473 57.126 54.840 -0.312 0.000 0.802 30 L CB -0.064 41.947 42.059 -0.079 0.000 0.947 30 L HN -0.223 7.924 8.230 0.075 0.128 0.453 31 R N -3.700 116.749 120.500 -0.086 0.000 2.297 31 R HA -0.118 4.195 4.340 -0.046 0.000 0.197 31 R C 1.113 177.369 176.300 -0.073 0.000 0.943 31 R CA 2.728 58.797 56.100 -0.052 0.000 1.038 31 R CB 0.268 30.563 30.300 -0.008 0.000 0.957 31 R HN -0.073 8.074 8.270 -0.039 0.099 0.484 32 E N -1.653 118.479 120.200 -0.113 0.000 2.290 32 E HA 0.089 4.401 4.350 -0.065 0.000 0.195 32 E C 1.540 178.051 176.600 -0.150 0.000 0.938 32 E CA 1.489 57.832 56.400 -0.095 0.000 1.018 32 E CB 1.010 30.680 29.700 -0.050 0.000 1.042 32 E HN 0.433 8.469 8.360 -0.152 0.233 0.483 33 R N 0.040 120.380 120.500 -0.267 0.000 2.078 33 R HA -0.180 4.056 4.340 -0.174 0.000 0.224 33 R C 2.411 178.520 176.300 -0.318 0.000 1.149 33 R CA 2.339 58.251 56.100 -0.314 0.000 0.916 33 R CB -0.222 29.758 30.300 -0.534 0.000 0.821 33 R HN -0.512 7.474 8.270 -0.319 0.093 0.434 34 V N -1.077 118.544 119.914 -0.489 0.000 2.324 34 V HA -0.356 3.592 4.120 -0.286 0.000 0.250 34 V C 1.896 177.864 176.094 -0.211 0.000 1.060 34 V CA 3.017 65.100 62.300 -0.362 0.000 1.042 34 V CB -1.040 30.487 31.823 -0.493 0.000 0.650 34 V HN -0.638 7.087 8.190 -0.775 0.000 0.450 35 A N -2.937 119.776 122.820 -0.178 0.000 1.903 35 A HA -0.299 3.992 4.320 -0.049 0.000 0.219 35 A C 0.972 178.521 177.584 -0.058 0.000 1.191 35 A CA 2.818 54.804 52.037 -0.084 0.000 0.638 35 A CB -0.124 18.835 19.000 -0.068 0.000 0.823 35 A HN -0.321 7.687 8.150 -0.229 0.005 0.451 36 T N -4.354 110.154 114.554 -0.076 0.000 2.942 36 T HA -0.232 4.100 4.350 -0.030 0.000 0.265 36 T C 0.784 175.455 174.700 -0.049 0.000 1.062 36 T CA 1.571 63.642 62.100 -0.049 0.000 1.139 36 T CB 0.440 69.279 68.868 -0.047 0.000 0.883 36 T HN -0.781 7.313 8.240 -0.106 0.082 0.468 37 L N 2.357 123.532 121.223 -0.081 0.000 2.700 37 L HA -0.239 4.068 4.340 -0.054 0.000 0.272 37 L C 0.329 177.155 176.870 -0.073 0.000 1.176 37 L CA 0.779 55.572 54.840 -0.078 0.000 0.961 37 L CB -0.045 41.950 42.059 -0.107 0.000 1.249 37 L HN -0.124 7.848 8.230 -0.112 0.191 0.487 38 E N 0.059 120.235 120.200 -0.040 0.000 2.253 38 E HA -0.330 4.031 4.350 0.019 0.000 0.202 38 E C -0.509 176.066 176.600 -0.042 0.000 1.014 38 E CA 2.139 58.532 56.400 -0.012 0.000 0.823 38 E CB 0.069 29.766 29.700 -0.005 0.000 0.736 38 E HN 0.108 8.449 8.360 -0.032 0.000 0.478 39 D N -4.322 115.989 120.400 -0.148 0.000 2.819 39 D HA 0.289 4.641 4.640 -0.479 0.000 0.232 39 D C -1.489 174.560 176.300 -0.420 0.000 1.160 39 D CA -2.776 51.026 54.000 -0.330 0.000 0.858 39 D CB 1.985 42.653 40.800 -0.221 0.000 1.610 39 D HN -0.658 7.594 8.370 -0.119 0.047 0.481 40 P HA -0.042 4.225 4.420 -0.256 0.000 0.223 40 P C -0.168 176.904 177.300 -0.379 0.000 1.151 40 P CA 0.888 63.710 63.100 -0.464 0.000 0.787 40 P CB 0.448 31.774 31.700 -0.623 0.000 0.788 41 R N -2.574 117.533 120.500 -0.655 0.000 4.609 41 R HA 0.038 3.651 4.340 -1.212 0.000 0.235 41 R C -1.233 175.060 176.300 -0.011 0.000 1.836 41 R CA 0.651 56.274 56.100 -0.794 0.000 1.564 41 R CB -1.999 27.549 30.300 -1.255 0.000 1.382 41 R HN -0.032 7.820 8.270 -0.639 0.035 0.776 42 S N -0.112 115.676 115.700 0.147 0.000 2.931 42 S HA -0.022 4.539 4.470 0.152 0.000 0.251 42 S C 0.323 175.084 174.600 0.269 0.000 1.078 42 S CA 1.494 59.796 58.200 0.169 0.000 0.835 42 S CB 1.450 64.689 63.200 0.065 0.000 0.798 42 S HN -0.004 8.319 8.310 0.172 0.090 0.495 43 L N 1.331 122.777 121.223 0.371 0.000 2.848 43 L HA 0.374 4.897 4.340 0.305 0.000 0.240 43 L C -1.593 175.597 176.870 0.533 0.000 1.232 43 L CA -0.620 54.474 54.840 0.424 0.000 1.031 43 L CB 0.911 43.235 42.059 0.442 0.000 1.338 43 L HN 0.029 8.498 8.230 0.399 0.000 0.509 44 G N -2.856 106.221 108.800 0.462 0.000 2.694 44 G HA2 0.561 4.530 3.960 -0.085 0.000 0.290 44 G HA3 0.561 4.385 3.960 -0.229 -0.001 0.290 44 G C -2.178 172.372 174.900 -0.584 0.000 1.386 44 G CA -0.362 44.720 45.100 -0.031 0.000 0.872 44 G HN -0.592 7.960 8.290 0.584 0.089 0.475 45 E N -2.283 117.231 120.200 -1.143 0.000 2.314 45 E HA 0.508 4.080 4.350 -1.297 0.000 0.272 45 E C -2.441 173.386 176.600 -1.289 0.000 0.884 45 E CA -3.452 52.254 56.400 -1.157 0.000 0.753 45 E CB 1.825 31.225 29.700 -0.500 0.000 1.213 45 E HN 0.729 8.404 8.360 -0.966 0.107 0.432 46 P HA 0.311 4.747 4.420 -0.379 -0.244 0.271 46 P C -0.051 177.112 177.300 -0.227 0.000 1.220 46 P CA -0.530 62.279 63.100 -0.486 0.000 0.768 46 P CB 0.625 32.211 31.700 -0.190 0.000 0.848 47 L N 3.923 125.103 121.223 -0.072 0.000 2.456 47 L HA -0.127 4.173 4.340 -0.067 0.000 0.266 47 L C 0.228 177.100 176.870 0.003 0.000 1.258 47 L CA 1.134 55.965 54.840 -0.014 0.000 0.823 47 L CB 0.500 42.605 42.059 0.076 0.000 1.100 47 L HN 0.005 8.240 8.230 0.009 0.000 0.531 48 R N 0.284 120.785 120.500 0.003 0.000 2.502 48 R HA 0.193 4.541 4.340 0.013 0.000 0.300 48 R C -1.515 174.791 176.300 0.009 0.000 0.984 48 R CA -0.895 55.207 56.100 0.004 0.000 0.882 48 R CB 1.832 32.122 30.300 -0.016 0.000 1.180 48 R HN 0.281 8.550 8.270 -0.002 0.000 0.444 49 G N 1.793 110.604 108.800 0.018 0.000 2.386 49 G HA2 0.098 4.055 3.960 -0.005 0.000 0.302 49 G HA3 0.098 4.058 3.960 -0.001 0.000 0.302 49 G C -2.953 171.960 174.900 0.021 0.000 1.629 49 G CA -0.367 44.738 45.100 0.008 0.000 0.917 49 G HN -0.135 8.171 8.290 0.026 0.000 0.676 50 P HA -0.015 4.415 4.420 0.017 0.000 0.223 50 P C -0.314 176.998 177.300 0.021 0.000 1.151 50 P CA 0.917 64.024 63.100 0.012 0.000 0.787 50 P CB 0.760 32.461 31.700 0.000 0.000 0.788 51 E N -0.927 119.283 120.200 0.016 0.000 2.075 51 E HA -0.037 4.328 4.350 0.025 0.000 0.190 51 E C -0.160 176.486 176.600 0.077 0.000 0.969 51 E CA 0.788 57.203 56.400 0.024 0.000 0.815 51 E CB 0.394 30.088 29.700 -0.011 0.000 0.776 51 E HN 0.178 8.504 8.360 0.002 0.034 0.457 52 L N -4.415 116.866 121.223 0.097 0.000 2.334 52 L HA 0.367 4.950 4.340 0.405 0.000 0.276 52 L C -0.979 176.066 176.870 0.292 0.000 1.014 52 L CA -0.905 54.093 54.840 0.265 0.000 0.815 52 L CB 1.161 43.257 42.059 0.061 0.000 1.268 52 L HN -0.621 7.637 8.230 0.047 0.000 0.428 53 G N -0.936 108.094 108.800 0.383 0.000 2.917 53 G HA2 0.133 4.209 3.960 0.194 0.000 0.202 53 G HA3 0.133 4.149 3.960 0.094 0.000 0.202 53 G C -0.298 174.644 174.900 0.070 0.000 1.302 53 G CA 0.327 45.540 45.100 0.189 0.000 0.685 53 G HN 0.216 8.802 8.290 0.494 0.000 0.914 54 R N 2.898 123.232 120.500 -0.277 0.000 3.097 54 R HA -0.093 4.186 4.340 -0.102 0.000 0.212 54 R C -1.491 174.290 176.300 -0.866 0.000 1.651 54 R CA 0.951 56.806 56.100 -0.408 0.000 1.134 54 R CB -1.927 28.172 30.300 -0.336 0.000 1.241 54 R HN 0.122 8.243 8.270 -0.248 0.000 0.640 55 F N -0.663 119.410 119.950 0.206 0.000 2.635 55 F HA 0.147 4.901 4.527 0.378 0.000 0.314 55 F C -2.017 173.918 175.800 0.226 0.000 1.119 55 F CA -0.987 57.141 58.000 0.214 0.000 1.000 55 F CB 3.890 42.918 39.000 0.047 0.000 1.278 55 F HN 0.137 8.503 8.300 0.157 0.028 0.446 56 W N 2.651 124.051 121.300 0.167 0.000 2.529 56 W HA 0.330 5.067 4.660 -0.058 -0.112 0.321 56 W C -2.495 173.934 176.519 -0.150 0.000 1.047 56 W CA -1.163 56.147 57.345 -0.059 0.000 1.216 56 W CB 4.020 33.376 29.460 -0.173 0.000 1.357 56 W HN 0.781 9.292 8.180 0.552 0.000 0.489 57 K N 6.265 126.394 120.400 -0.451 0.000 2.207 57 K HA 0.736 5.173 4.320 -0.096 -0.174 0.255 57 K C -1.639 174.730 176.600 -0.385 0.000 0.941 57 K CA -1.937 54.178 56.287 -0.286 0.000 0.825 57 K CB 3.840 36.223 32.500 -0.196 0.000 1.119 57 K HN 0.666 8.304 8.250 -0.829 0.114 0.430 58 Y N 2.921 123.270 120.300 0.083 0.000 2.457 58 Y HA 0.415 5.207 4.550 0.167 -0.142 0.333 58 Y C -0.330 175.598 175.900 0.047 0.000 1.119 58 Y CA -1.516 56.679 58.100 0.158 0.000 1.143 58 Y CB 3.707 42.372 38.460 0.340 0.000 1.230 58 Y HN 0.954 9.231 8.280 0.177 0.110 0.469 59 R N 0.773 121.388 120.500 0.191 0.000 2.295 59 R HA 0.368 4.695 4.340 -0.022 0.000 0.324 59 R C -1.007 175.162 176.300 -0.218 0.000 0.968 59 R CA -0.929 55.167 56.100 -0.006 0.000 0.837 59 R CB 1.105 31.402 30.300 -0.004 0.000 1.133 59 R HN -0.100 8.367 8.270 0.328 0.000 0.450 60 V N 6.658 126.434 119.914 -0.230 0.000 2.315 60 V HA 0.179 3.932 4.120 -0.612 0.000 0.265 60 V C 0.307 176.320 176.094 -0.135 0.000 1.019 60 V CA -1.723 60.361 62.300 -0.360 0.000 0.824 60 V CB -0.916 30.697 31.823 -0.350 0.000 1.072 60 V HN 0.150 8.268 8.190 -0.119 0.000 0.448 61 G N 9.489 118.214 108.800 -0.125 0.000 4.011 61 G HA2 -0.447 3.485 3.960 -0.047 0.000 0.348 61 G HA3 -0.447 3.511 3.960 -0.004 0.000 0.348 61 G C -0.295 174.570 174.900 -0.058 0.000 1.310 61 G CA 2.091 47.163 45.100 -0.046 0.000 1.056 61 G HN 0.503 8.692 8.290 -0.167 0.000 0.728 62 D N 3.609 123.989 120.400 -0.033 0.000 2.650 62 D HA 0.323 4.771 4.640 -0.319 0.000 0.265 62 D C -1.580 174.207 176.300 -0.855 0.000 1.339 62 D CA -0.516 53.280 54.000 -0.341 0.000 0.816 62 D CB 0.746 41.428 40.800 -0.197 0.000 1.091 62 D HN -0.222 8.240 8.370 0.153 0.000 0.483 63 Y N -0.846 119.231 120.300 -0.371 0.000 2.421 63 Y HA 0.049 4.344 4.550 -0.425 0.000 0.339 63 Y C -2.157 173.628 175.900 -0.191 0.000 0.996 63 Y CA -0.395 57.526 58.100 -0.298 0.000 1.046 63 Y CB 2.964 41.336 38.460 -0.148 0.000 1.226 63 Y HN -0.054 8.028 8.280 -0.036 0.176 0.445 64 R N 2.023 122.500 120.500 -0.039 0.000 2.294 64 R HA 0.438 4.901 4.340 -0.013 -0.130 0.319 64 R C -1.383 174.947 176.300 0.051 0.000 0.984 64 R CA -1.892 54.197 56.100 -0.018 0.000 0.861 64 R CB 0.939 31.196 30.300 -0.073 0.000 1.104 64 R HN 0.287 8.505 8.270 -0.087 0.000 0.451 65 L N 4.065 125.349 121.223 0.101 0.000 2.298 65 L HA 0.433 4.847 4.340 0.123 0.000 0.284 65 L C -1.235 175.723 176.870 0.146 0.000 1.013 65 L CA -0.942 53.989 54.840 0.153 0.000 0.824 65 L CB 1.231 43.435 42.059 0.242 0.000 1.221 65 L HN 0.144 8.439 8.230 0.108 0.000 0.418 66 I N 5.270 125.894 120.570 0.091 0.000 2.287 66 I HA 0.151 4.360 4.170 0.064 0.000 0.290 66 I C -1.088 175.103 176.117 0.122 0.000 1.069 66 I CA -0.530 60.813 61.300 0.073 0.000 1.237 66 I CB -1.128 36.874 38.000 0.003 0.000 1.418 66 I HN 0.836 9.090 8.210 0.073 0.000 0.481 67 C N 6.737 126.157 119.300 0.200 0.000 2.505 67 C HA 0.472 5.198 4.460 0.166 -0.167 0.358 67 C C -1.780 173.426 174.990 0.361 0.000 1.226 67 C CA -2.526 56.637 59.018 0.242 0.000 1.900 67 C CB 3.644 31.570 27.740 0.310 0.000 2.306 67 C HN 0.868 9.215 8.230 0.195 0.000 0.512 68 H N 1.071 120.261 119.070 0.200 0.000 2.589 68 H HA 0.372 5.078 4.556 0.251 0.000 0.335 68 H C -1.749 173.654 175.328 0.125 0.000 1.019 68 H CA -1.991 54.177 56.048 0.201 0.000 1.213 68 H CB 2.623 32.508 29.762 0.205 0.000 1.472 68 H HN 0.649 8.992 8.280 0.297 0.116 0.508 69 I N 6.655 127.188 120.570 -0.063 0.000 2.371 69 I HA 0.015 4.266 4.170 -0.048 -0.109 0.290 69 I C -0.705 175.223 176.117 -0.316 0.000 1.028 69 I CA -0.023 61.188 61.300 -0.149 0.000 1.345 69 I CB 0.825 38.711 38.000 -0.190 0.000 1.407 69 I HN 0.631 8.895 8.210 0.091 0.000 0.501 70 Q N 8.199 127.896 119.800 -0.172 0.000 2.456 70 Q HA 0.208 4.394 4.340 -0.257 0.000 0.252 70 Q C -0.148 175.805 176.000 -0.078 0.000 1.042 70 Q CA -1.237 54.461 55.803 -0.175 0.000 0.766 70 Q CB 0.845 29.497 28.738 -0.144 0.000 1.196 70 Q HN 0.167 8.408 8.270 -0.049 0.000 0.504 71 D N 5.432 125.790 120.400 -0.069 0.000 2.149 71 D HA -0.339 4.308 4.640 0.011 0.000 0.198 71 D C 1.944 178.193 176.300 -0.084 0.000 0.990 71 D CA 3.744 57.718 54.000 -0.043 0.000 0.839 71 D CB -0.184 40.592 40.800 -0.041 0.000 0.948 71 D HN 0.460 8.769 8.370 -0.102 0.000 0.460 72 R N 0.313 120.765 120.500 -0.079 0.000 2.133 72 R HA -0.259 4.042 4.340 -0.065 0.000 0.245 72 R C 0.580 176.824 176.300 -0.095 0.000 1.137 72 R CA 2.319 58.374 56.100 -0.074 0.000 0.947 72 R CB 0.012 30.276 30.300 -0.059 0.000 0.865 72 R HN 0.254 8.464 8.270 -0.079 0.013 0.437 73 E N -3.512 116.621 120.200 -0.111 0.000 2.887 73 E HA 0.114 4.382 4.350 -0.138 0.000 0.206 73 E C -2.094 174.376 176.600 -0.217 0.000 0.983 73 E CA -0.924 55.395 56.400 -0.135 0.000 1.141 73 E CB 0.327 29.975 29.700 -0.088 0.000 1.061 73 E HN -0.416 7.884 8.360 -0.101 0.000 0.468 74 A N -0.439 122.201 122.820 -0.301 0.000 2.409 74 A HA -0.396 3.747 4.320 -0.368 -0.043 0.290 74 A C -1.008 176.394 177.584 -0.304 0.000 1.440 74 A CA 0.942 52.592 52.037 -0.644 0.000 0.775 74 A CB -1.539 16.588 19.000 -1.455 0.000 1.069 74 A HN -0.397 7.414 8.150 -0.223 0.205 0.389 75 T N -0.200 114.330 114.554 -0.039 0.000 2.807 75 T HA 0.265 4.645 4.350 0.050 0.000 0.279 75 T C -1.879 172.874 174.700 0.088 0.000 0.993 75 T CA -0.365 61.755 62.100 0.034 0.000 0.970 75 T CB 1.913 70.776 68.868 -0.007 0.000 0.950 75 T HN -0.393 7.821 8.240 -0.049 -0.004 0.441 76 V N 7.487 127.467 119.914 0.110 0.000 2.294 76 V HA 0.368 4.734 4.120 0.087 -0.193 0.272 76 V C -1.755 174.358 176.094 0.032 0.000 1.027 76 V CA -1.689 60.665 62.300 0.090 0.000 0.823 76 V CB -0.333 31.555 31.823 0.108 0.000 1.030 76 V HN 0.957 9.104 8.190 0.115 0.112 0.457 77 L N 8.622 129.871 121.223 0.044 0.000 2.272 77 L HA 0.561 4.969 4.340 -0.068 -0.109 0.289 77 L C -1.102 175.753 176.870 -0.026 0.000 1.032 77 L CA -2.046 52.794 54.840 0.001 0.000 0.810 77 L CB 2.777 44.879 42.059 0.072 0.000 1.205 77 L HN 0.156 8.433 8.230 0.078 0.000 0.422 78 V N 6.503 126.261 119.914 -0.261 0.000 2.572 78 V HA -0.191 3.878 4.120 -0.085 0.000 0.291 78 V C -1.170 174.900 176.094 -0.039 0.000 1.039 78 V CA 2.041 64.201 62.300 -0.234 0.000 1.055 78 V CB -0.067 31.366 31.823 -0.650 0.000 0.969 78 V HN 0.697 8.494 8.190 -0.483 0.104 0.482 79 L N 6.607 127.852 121.223 0.037 0.000 2.265 79 L HA 0.398 5.002 4.340 0.060 -0.228 0.195 79 L C 0.483 177.377 176.870 0.041 0.000 1.083 79 L CA 0.758 55.627 54.840 0.050 0.000 0.798 79 L CB 1.484 43.567 42.059 0.040 0.000 0.989 79 L HN 0.701 8.854 8.230 0.056 0.111 0.472 80 R N -2.072 118.449 120.500 0.035 0.000 2.725 80 R HA 0.232 4.603 4.340 0.052 0.000 0.277 80 R C -2.869 173.466 176.300 0.057 0.000 0.987 80 R CA -1.691 54.431 56.100 0.036 0.000 0.901 80 R CB 3.774 34.073 30.300 -0.002 0.000 1.207 80 R HN -0.286 8.005 8.270 0.034 0.000 0.463 81 V N 3.881 123.839 119.914 0.074 0.000 2.524 81 V HA 0.423 4.731 4.120 0.098 -0.129 0.297 81 V C -1.487 174.665 176.094 0.096 0.000 1.035 81 V CA -0.771 61.592 62.300 0.104 0.000 0.867 81 V CB 3.144 35.062 31.823 0.159 0.000 1.004 81 V HN 0.448 8.679 8.190 0.068 0.000 0.426 82 G N 4.782 113.635 108.800 0.088 0.000 2.698 82 G HA2 0.349 4.403 3.960 0.157 0.000 0.293 82 G HA3 0.349 4.323 3.960 0.024 0.000 0.293 82 G C -2.244 172.706 174.900 0.084 0.000 1.437 82 G CA -0.135 45.021 45.100 0.094 0.000 0.852 82 G HN 0.101 8.435 8.290 0.073 0.000 0.499 83 H N 2.157 121.203 119.070 -0.041 0.000 2.929 83 H HA -0.316 3.990 4.556 -0.417 0.000 0.358 83 H C 1.171 176.376 175.328 -0.204 0.000 1.111 83 H CA 1.421 57.299 56.048 -0.282 0.000 1.409 83 H CB 1.762 31.269 29.762 -0.424 0.000 1.373 83 H HN -0.080 8.400 8.280 0.179 -0.093 0.610 84 A N 6.566 129.126 122.820 -0.432 0.000 1.940 84 A HA -0.419 3.795 4.320 -0.176 0.000 0.221 84 A C 0.501 178.080 177.584 -0.008 0.000 1.190 84 A CA 3.159 55.089 52.037 -0.178 0.000 0.647 84 A CB -0.114 18.753 19.000 -0.222 0.000 0.821 84 A HN 0.062 7.471 8.150 -1.235 0.000 0.457 85 R N -4.315 116.282 120.500 0.162 0.000 2.073 85 R HA -0.297 4.049 4.340 0.009 0.000 0.234 85 R C 1.603 177.880 176.300 -0.038 0.000 1.134 85 R CA 2.588 58.708 56.100 0.033 0.000 0.952 85 R CB -0.416 29.873 30.300 -0.018 0.000 0.850 85 R HN -0.685 7.924 8.270 0.581 0.009 0.433 86 D N -0.911 119.463 120.400 -0.042 0.000 2.092 86 D HA -0.188 4.393 4.640 -0.098 0.000 0.193 86 D C 1.260 177.405 176.300 -0.259 0.000 0.994 86 D CA 2.514 56.448 54.000 -0.110 0.000 0.828 86 D CB 0.299 41.060 40.800 -0.065 0.000 0.963 86 D HN -0.368 7.931 8.370 0.022 0.084 0.450 87 V N -0.020 119.736 119.914 -0.264 0.000 3.139 87 V HA -0.329 3.360 4.120 -0.718 0.000 0.307 87 V C -0.028 175.836 176.094 -0.383 0.000 1.095 87 V CA 1.091 63.132 62.300 -0.431 0.000 1.160 87 V CB 0.167 31.852 31.823 -0.230 0.000 1.003 87 V HN -0.429 7.664 8.190 -0.161 0.000 0.489 88 Y N -1.147 119.133 120.300 -0.035 0.000 2.502 88 Y HA -0.071 4.462 4.550 -0.029 0.000 0.295 88 Y C 0.385 176.261 175.900 -0.040 0.000 1.193 88 Y CA 0.174 58.252 58.100 -0.036 0.000 1.295 88 Y CB -0.246 38.189 38.460 -0.041 0.000 1.059 88 Y HN 0.219 8.036 8.280 -0.773 0.000 0.514 89 R N 0.000 120.515 120.500 0.026 0.000 2.786 89 R HA 0.000 4.349 4.340 0.016 0.000 0.208 89 R CA 0.000 56.100 56.100 0.000 0.000 0.921 89 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 89 R HN 0.000 8.134 8.270 -0.051 0.106 0.535