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 1i5j_5_A DATA FIRST_RESID 13 DATA SEQUENCE TFLTQVKESL SSYWESAKTA AQNLYEKTYL PAVDEKLRDL YSKSTAAMST DATA SEQUENCE YTGIFTDQVL SVLKGEE 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 13 T HA 0.000 4.390 4.350 0.067 0.000 0.228 13 T C 0.000 174.696 174.700 -0.007 0.000 1.109 13 T CA 0.000 62.111 62.100 0.018 0.000 1.349 13 T CB 0.000 68.878 68.868 0.016 0.000 0.612 14 F N -0.868 119.081 119.950 -0.003 0.000 2.533 14 F HA 0.313 4.838 4.527 -0.004 0.000 0.313 14 F C -0.129 175.669 175.800 -0.004 0.000 0.834 14 F CA 0.291 58.289 58.000 -0.004 0.000 1.061 14 F CB 1.000 39.998 39.000 -0.003 0.000 0.915 14 F HN -0.171 8.236 8.300 0.178 0.000 0.693 15 L N -2.560 118.798 121.223 0.225 0.000 1.989 15 L HA -0.129 4.290 4.340 0.132 0.000 0.211 15 L C 1.551 178.472 176.870 0.086 0.000 1.071 15 L CA 2.932 57.849 54.840 0.128 0.000 0.749 15 L CB -1.387 40.719 42.059 0.079 0.000 0.890 15 L HN -0.346 8.012 8.230 0.213 0.000 0.431 16 T N -1.466 113.123 114.554 0.059 0.000 2.929 16 T HA -0.398 3.970 4.350 0.030 0.000 0.271 16 T C 1.835 176.546 174.700 0.018 0.000 1.085 16 T CA 3.424 65.543 62.100 0.030 0.000 1.125 16 T CB -0.688 68.189 68.868 0.015 0.000 0.874 16 T HN -0.168 8.110 8.240 0.063 0.000 0.494 17 Q N 0.882 120.691 119.800 0.015 0.000 2.096 17 Q HA -0.288 4.027 4.340 -0.043 0.000 0.204 17 Q C 2.285 178.293 176.000 0.014 0.000 0.982 17 Q CA 3.530 59.323 55.803 -0.016 0.000 0.850 17 Q CB -0.429 28.267 28.738 -0.069 0.000 0.901 17 Q HN -0.497 7.638 8.270 0.035 0.156 0.422 18 V N -0.846 119.097 119.914 0.050 0.000 2.427 18 V HA -0.481 3.662 4.120 0.038 0.000 0.248 18 V C 1.878 177.984 176.094 0.020 0.000 1.051 18 V CA 3.667 65.992 62.300 0.041 0.000 1.048 18 V CB -0.507 31.347 31.823 0.053 0.000 0.666 18 V HN -0.577 7.654 8.190 0.077 0.005 0.456 19 K N 0.507 120.920 120.400 0.022 0.000 1.985 19 K HA -0.327 4.003 4.320 0.016 0.000 0.210 19 K C 2.285 178.894 176.600 0.014 0.000 1.047 19 K CA 3.297 59.595 56.287 0.019 0.000 0.932 19 K CB -0.522 31.992 32.500 0.024 0.000 0.716 19 K HN -0.781 7.408 8.250 0.030 0.079 0.439 20 E N -3.013 117.193 120.200 0.010 0.000 2.331 20 E HA -0.331 4.027 4.350 0.014 0.000 0.199 20 E C 2.468 179.066 176.600 -0.004 0.000 1.008 20 E CA 2.591 58.993 56.400 0.004 0.000 0.843 20 E CB -0.569 29.127 29.700 -0.007 0.000 0.761 20 E HN 0.104 8.470 8.360 0.009 0.000 0.507 21 S N 0.529 116.226 115.700 -0.004 0.000 2.336 21 S HA -0.182 4.272 4.470 -0.026 0.000 0.216 21 S C 1.678 176.284 174.600 0.010 0.000 1.032 21 S CA 3.437 61.633 58.200 -0.006 0.000 0.973 21 S CB -0.024 63.180 63.200 0.006 0.000 0.888 21 S HN -0.591 7.615 8.310 0.001 0.105 0.455 22 L N 0.796 122.015 121.223 -0.007 0.000 2.083 22 L HA -0.390 3.915 4.340 -0.059 0.000 0.209 22 L C 1.583 178.389 176.870 -0.107 0.000 1.083 22 L CA 3.390 58.176 54.840 -0.089 0.000 0.752 22 L CB 0.085 42.060 42.059 -0.141 0.000 0.899 22 L HN 0.038 8.264 8.230 -0.008 0.000 0.433 23 S N -1.005 114.692 115.700 -0.005 0.000 2.402 23 S HA -0.274 4.284 4.470 0.148 0.000 0.229 23 S C 2.520 177.172 174.600 0.086 0.000 1.021 23 S CA 3.304 61.550 58.200 0.077 0.000 0.974 23 S CB -0.637 62.608 63.200 0.075 0.000 0.800 23 S HN 0.346 8.648 8.310 0.002 0.009 0.484 24 S N 2.974 118.694 115.700 0.033 0.000 2.406 24 S HA -0.310 4.181 4.470 0.035 0.000 0.228 24 S C 1.519 176.125 174.600 0.010 0.000 1.020 24 S CA 3.456 61.664 58.200 0.013 0.000 0.965 24 S CB -0.121 63.057 63.200 -0.037 0.000 0.798 24 S HN -0.442 7.662 8.310 0.013 0.214 0.488 25 Y N 1.307 121.521 120.300 -0.144 0.000 2.193 25 Y HA -0.293 4.172 4.550 -0.141 0.000 0.285 25 Y C 0.970 176.803 175.900 -0.111 0.000 1.166 25 Y CA 3.884 61.849 58.100 -0.226 0.000 1.181 25 Y CB 0.085 38.254 38.460 -0.485 0.000 0.976 25 Y HN -0.414 7.763 8.280 0.044 0.129 0.520 26 W N -5.764 115.646 121.300 0.184 0.000 2.993 26 W HA 0.230 4.959 4.660 0.115 0.000 0.290 26 W C 1.325 177.879 176.519 0.059 0.000 1.203 26 W CA -0.580 56.828 57.345 0.106 0.000 1.582 26 W CB 0.394 29.897 29.460 0.071 0.000 1.033 26 W HN -0.835 7.323 8.180 0.163 0.120 0.594 27 E N 2.105 122.447 120.200 0.237 0.000 2.085 27 E HA -0.378 4.056 4.350 0.139 0.000 0.194 27 E C 2.361 179.023 176.600 0.103 0.000 0.994 27 E CA 3.194 59.676 56.400 0.137 0.000 0.801 27 E CB -0.701 29.047 29.700 0.081 0.000 0.743 27 E HN 0.007 8.272 8.360 0.204 0.217 0.453 28 S N -0.910 114.844 115.700 0.090 0.000 2.382 28 S HA -0.290 4.207 4.470 0.045 0.000 0.228 28 S C 1.610 176.263 174.600 0.087 0.000 1.027 28 S CA 3.708 61.947 58.200 0.064 0.000 0.991 28 S CB -0.755 62.466 63.200 0.035 0.000 0.823 28 S HN -0.485 7.879 8.310 0.089 0.000 0.469 29 A N 0.920 123.820 122.820 0.133 0.000 1.933 29 A HA -0.209 4.176 4.320 0.109 0.000 0.218 29 A C 2.292 179.931 177.584 0.092 0.000 1.175 29 A CA 3.049 55.162 52.037 0.127 0.000 0.628 29 A CB -0.610 18.494 19.000 0.174 0.000 0.814 29 A HN 0.354 8.508 8.150 0.176 0.102 0.444 30 K N -2.887 117.566 120.400 0.088 0.000 2.228 30 K HA -0.227 4.112 4.320 0.032 0.000 0.202 30 K C 2.473 179.102 176.600 0.049 0.000 1.051 30 K CA 2.853 59.171 56.287 0.051 0.000 0.960 30 K CB -0.105 32.422 32.500 0.046 0.000 0.743 30 K HN -0.328 7.876 8.250 0.117 0.116 0.458 31 T N 3.070 117.658 114.554 0.056 0.000 2.698 31 T HA -0.310 4.064 4.350 0.039 0.000 0.260 31 T C 1.472 176.206 174.700 0.056 0.000 1.044 31 T CA 4.706 66.834 62.100 0.047 0.000 1.149 31 T CB 0.059 68.950 68.868 0.039 0.000 0.864 31 T HN 0.077 8.112 8.240 0.067 0.245 0.419 32 A N -0.560 122.296 122.820 0.060 0.000 2.076 32 A HA -0.220 4.133 4.320 0.056 0.000 0.220 32 A C 1.468 179.105 177.584 0.088 0.000 1.160 32 A CA 2.680 54.756 52.037 0.064 0.000 0.653 32 A CB -0.785 18.250 19.000 0.060 0.000 0.801 32 A HN 0.634 8.707 8.150 0.060 0.114 0.455 33 A N -2.926 119.956 122.820 0.104 0.000 1.970 33 A HA -0.184 4.255 4.320 0.199 0.000 0.216 33 A C 2.070 179.776 177.584 0.204 0.000 1.170 33 A CA 2.361 54.499 52.037 0.169 0.000 0.645 33 A CB -0.650 18.428 19.000 0.130 0.000 0.816 33 A HN -0.337 7.717 8.150 0.085 0.147 0.447 34 Q N -1.061 118.808 119.800 0.115 0.000 2.084 34 Q HA -0.387 4.013 4.340 0.100 0.000 0.202 34 Q C 2.427 178.494 176.000 0.112 0.000 0.978 34 Q CA 3.231 59.092 55.803 0.097 0.000 0.844 34 Q CB -0.178 28.589 28.738 0.049 0.000 0.898 34 Q HN -0.136 8.034 8.270 0.084 0.151 0.426 35 N N -0.243 118.513 118.700 0.094 0.000 2.058 35 N HA -0.297 4.486 4.740 0.072 0.000 0.191 35 N C 2.039 177.601 175.510 0.087 0.000 1.037 35 N CA 3.470 56.568 53.050 0.080 0.000 0.848 35 N CB 0.155 38.679 38.487 0.063 0.000 1.021 35 N HN -0.789 7.642 8.380 0.086 0.000 0.422 36 L N -2.731 118.544 121.223 0.088 0.000 2.201 36 L HA -0.312 4.039 4.340 0.018 0.000 0.212 36 L C 0.796 177.669 176.870 0.003 0.000 1.105 36 L CA 2.709 57.566 54.840 0.030 0.000 0.775 36 L CB 0.364 42.423 42.059 -0.000 0.000 0.913 36 L HN -0.798 7.494 8.230 0.103 0.000 0.440 37 Y N -5.905 114.438 120.300 0.073 0.000 2.457 37 Y HA -0.151 4.498 4.550 0.165 0.000 0.263 37 Y C 0.594 176.457 175.900 -0.063 0.000 1.164 37 Y CA 1.482 59.604 58.100 0.036 0.000 1.274 37 Y CB 0.549 38.980 38.460 -0.048 0.000 1.097 37 Y HN -0.421 7.896 8.280 0.261 0.120 0.523 38 E N -3.760 116.522 120.200 0.136 0.000 3.454 38 E HA 0.145 4.523 4.350 0.047 0.000 0.208 38 E C 0.503 177.170 176.600 0.111 0.000 1.153 38 E CA 0.562 57.011 56.400 0.083 0.000 1.553 38 E CB 1.478 31.202 29.700 0.041 0.000 1.423 38 E HN -0.277 7.989 8.360 0.146 0.181 0.662 39 K N -1.852 118.602 120.400 0.090 0.000 2.555 39 K HA -0.031 4.330 4.320 0.069 0.000 0.193 39 K C 0.661 177.307 176.600 0.076 0.000 1.032 39 K CA 1.328 57.660 56.287 0.075 0.000 1.004 39 K CB -0.094 32.442 32.500 0.061 0.000 0.804 39 K HN -0.534 7.689 8.250 0.087 0.080 0.496 40 T N -3.664 110.949 114.554 0.097 0.000 2.986 40 T HA 0.067 4.445 4.350 0.047 0.000 0.264 40 T C -1.118 173.635 174.700 0.088 0.000 0.964 40 T CA 0.119 62.260 62.100 0.068 0.000 0.895 40 T CB 1.297 70.185 68.868 0.034 0.000 1.163 40 T HN -0.585 7.643 8.240 0.128 0.088 0.517 41 Y N 0.625 120.917 120.300 -0.012 0.000 2.546 41 Y HA -0.245 4.286 4.550 -0.031 0.000 0.455 41 Y C 1.877 177.776 175.900 -0.002 0.000 1.363 41 Y CA 0.929 59.024 58.100 -0.009 0.000 2.050 41 Y CB 1.029 39.501 38.460 0.020 0.000 1.778 41 Y HN -1.049 7.275 8.280 0.277 0.122 0.675 42 L N -0.763 120.503 121.223 0.071 0.000 1.990 42 L HA -0.226 4.081 4.340 -0.055 0.000 0.213 42 L C -0.035 176.874 176.870 0.065 0.000 1.072 42 L CA 4.751 59.608 54.840 0.028 0.000 0.755 42 L CB -1.909 40.192 42.059 0.070 0.000 0.889 42 L HN 0.469 8.787 8.230 0.146 0.000 0.432 43 P HA -0.061 4.393 4.420 0.056 0.000 0.259 43 P C -0.920 176.418 177.300 0.062 0.000 1.307 43 P CA 0.409 63.555 63.100 0.076 0.000 0.768 43 P CB -1.156 30.593 31.700 0.081 0.000 1.199 44 A N -3.468 119.387 122.820 0.058 0.000 2.635 44 A HA 0.314 4.812 4.320 0.042 -0.152 0.279 44 A C -0.321 177.278 177.584 0.024 0.000 1.122 44 A CA -0.383 51.681 52.037 0.045 0.000 0.965 44 A CB 1.040 20.075 19.000 0.058 0.000 1.221 44 A HN -0.419 7.623 8.150 0.058 0.144 0.566 45 V N 0.720 120.642 119.914 0.013 0.000 2.548 45 V HA -0.449 3.667 4.120 -0.007 0.000 0.249 45 V C 1.105 177.202 176.094 0.004 0.000 1.055 45 V CA 4.626 66.925 62.300 -0.001 0.000 1.065 45 V CB -0.027 31.788 31.823 -0.012 0.000 0.681 45 V HN -0.490 7.711 8.190 0.018 0.000 0.462 46 D N -1.363 119.043 120.400 0.011 0.000 2.277 46 D HA -0.206 4.438 4.640 0.006 0.000 0.208 46 D C 1.593 177.903 176.300 0.017 0.000 0.962 46 D CA 3.068 57.075 54.000 0.011 0.000 0.865 46 D CB -0.162 40.645 40.800 0.012 0.000 0.939 46 D HN 0.305 8.684 8.370 0.014 0.000 0.510 47 E N -0.853 119.361 120.200 0.023 0.000 2.033 47 E HA -0.238 4.423 4.350 0.033 -0.291 0.189 47 E C 2.329 178.947 176.600 0.030 0.000 0.979 47 E CA 2.579 58.997 56.400 0.030 0.000 0.802 47 E CB 0.098 29.819 29.700 0.034 0.000 0.763 47 E HN -0.031 8.214 8.360 0.023 0.129 0.449 48 K N -1.155 119.260 120.400 0.024 0.000 2.160 48 K HA -0.305 4.031 4.320 0.026 0.000 0.206 48 K C 1.932 178.545 176.600 0.021 0.000 1.047 48 K CA 2.522 58.822 56.287 0.021 0.000 0.930 48 K CB -0.395 32.112 32.500 0.011 0.000 0.720 48 K HN -0.342 7.921 8.250 0.022 0.000 0.450 49 L N -6.731 114.502 121.223 0.016 0.000 2.477 49 L HA 0.081 4.429 4.340 0.013 0.000 0.220 49 L C 0.375 177.256 176.870 0.018 0.000 1.106 49 L CA 0.802 55.650 54.840 0.013 0.000 0.851 49 L CB 0.629 42.690 42.059 0.003 0.000 0.994 49 L HN -0.788 7.428 8.230 0.014 0.023 0.462 50 R N -0.407 120.109 120.500 0.026 0.000 2.855 50 R HA 0.227 4.590 4.340 0.039 0.000 0.261 50 R C -1.670 174.663 176.300 0.055 0.000 1.826 50 R CA 0.392 56.513 56.100 0.035 0.000 1.435 50 R CB 1.063 31.373 30.300 0.017 0.000 1.383 50 R HN -0.377 7.711 8.270 0.027 0.198 0.583 51 D N 2.352 122.798 120.400 0.076 0.000 1.903 51 D HA 0.009 4.696 4.640 0.080 0.000 0.387 51 D C 0.261 176.619 176.300 0.097 0.000 1.124 51 D CA 1.437 55.484 54.000 0.079 0.000 1.078 51 D CB 1.524 42.360 40.800 0.059 0.000 1.882 51 D HN -0.038 8.382 8.370 0.084 0.000 0.529 52 L N -1.670 119.609 121.223 0.093 0.000 2.151 52 L HA -0.386 3.989 4.340 0.058 0.000 0.215 52 L C 0.750 177.675 176.870 0.093 0.000 1.084 52 L CA 3.414 58.304 54.840 0.084 0.000 0.764 52 L CB -0.916 41.193 42.059 0.083 0.000 0.891 52 L HN 0.043 8.322 8.230 0.082 0.000 0.435 53 Y N -0.914 119.397 120.300 0.019 0.000 2.177 53 Y HA -0.223 4.337 4.550 0.017 0.000 0.291 53 Y C 2.043 177.955 175.900 0.020 0.000 1.117 53 Y CA 3.237 61.347 58.100 0.017 0.000 1.114 53 Y CB 0.270 38.738 38.460 0.013 0.000 1.017 53 Y HN -0.205 8.191 8.280 0.250 0.034 0.505 54 S N -2.471 113.353 115.700 0.208 0.000 2.720 54 S HA -0.101 4.443 4.470 0.123 0.000 0.222 54 S C 0.370 175.013 174.600 0.071 0.000 0.958 54 S CA 1.657 59.931 58.200 0.124 0.000 0.943 54 S CB -0.855 62.411 63.200 0.110 0.000 0.779 54 S HN 0.042 8.493 8.310 0.235 0.000 0.526 55 K N -0.808 119.626 120.400 0.058 0.000 2.440 55 K HA 0.125 4.485 4.320 0.067 0.000 0.207 55 K C 0.069 176.694 176.600 0.041 0.000 1.112 55 K CA 0.421 56.743 56.287 0.059 0.000 1.036 55 K CB 0.876 33.417 32.500 0.069 0.000 0.935 55 K HN -0.177 7.986 8.250 0.056 0.120 0.564 56 S N -2.061 113.632 115.700 -0.012 0.000 2.603 56 S HA 0.160 4.626 4.470 -0.006 0.000 0.232 56 S C 0.018 174.570 174.600 -0.081 0.000 1.016 56 S CA 1.471 59.645 58.200 -0.044 0.000 0.976 56 S CB 1.111 64.265 63.200 -0.077 0.000 0.921 56 S HN -0.597 7.584 8.310 -0.031 0.110 0.516 57 T N -1.510 112.998 114.554 -0.077 0.000 2.958 57 T HA 0.107 4.406 4.350 -0.084 0.000 0.256 57 T C -0.665 174.025 174.700 -0.017 0.000 0.983 57 T CA 0.696 62.749 62.100 -0.078 0.000 0.924 57 T CB 0.460 69.249 68.868 -0.131 0.000 1.136 57 T HN -0.375 7.837 8.240 -0.047 0.000 0.506 58 A N -0.641 122.184 122.820 0.008 0.000 1.780 58 A HA 0.432 4.763 4.320 0.018 0.000 0.208 58 A C -0.126 177.479 177.584 0.035 0.000 1.761 58 A CA 0.759 52.809 52.037 0.021 0.000 1.183 58 A CB 0.657 19.671 19.000 0.023 0.000 1.162 58 A HN -0.060 8.097 8.150 0.011 0.000 0.472 59 A N -1.609 121.239 122.820 0.047 0.000 2.178 59 A HA -0.253 4.074 4.320 0.010 0.000 0.218 59 A C 0.415 178.108 177.584 0.182 0.000 1.157 59 A CA 3.376 55.455 52.037 0.069 0.000 0.689 59 A CB -0.829 18.219 19.000 0.080 0.000 0.787 59 A HN -0.171 8.004 8.150 0.043 0.000 0.465 60 M N -4.719 114.967 119.600 0.143 0.000 2.657 60 M HA 0.037 4.686 4.480 0.281 0.000 0.262 60 M C 1.058 177.441 176.300 0.138 0.000 1.213 60 M CA 2.214 57.615 55.300 0.169 0.000 1.182 60 M CB 0.313 32.961 32.600 0.080 0.000 1.303 60 M HN -0.507 7.770 8.290 0.084 0.064 0.501 61 S N 0.681 116.428 115.700 0.079 0.000 2.406 61 S HA -0.203 4.294 4.470 0.044 0.000 0.228 61 S C 1.898 176.539 174.600 0.068 0.000 1.020 61 S CA 3.249 61.481 58.200 0.054 0.000 0.965 61 S CB -0.844 62.371 63.200 0.024 0.000 0.798 61 S HN -0.169 8.178 8.310 0.061 0.000 0.488 62 T N 4.009 118.605 114.554 0.069 0.000 3.043 62 T HA -0.176 4.196 4.350 0.038 0.000 0.263 62 T C 1.011 175.762 174.700 0.085 0.000 1.094 62 T CA 4.166 66.292 62.100 0.044 0.000 1.127 62 T CB 0.016 68.880 68.868 -0.007 0.000 0.905 62 T HN -0.059 8.203 8.240 0.067 0.018 0.490 63 Y N 1.051 121.388 120.300 0.063 0.000 2.293 63 Y HA -0.295 4.313 4.550 0.096 0.000 0.291 63 Y C 1.351 177.352 175.900 0.169 0.000 1.137 63 Y CA 2.631 60.799 58.100 0.113 0.000 1.202 63 Y CB -0.626 37.913 38.460 0.131 0.000 0.990 63 Y HN 0.096 8.388 8.280 0.247 0.137 0.537 64 T N -1.851 112.870 114.554 0.278 0.000 2.822 64 T HA -0.395 4.007 4.350 0.086 0.000 0.270 64 T C 2.102 176.897 174.700 0.158 0.000 1.064 64 T CA 3.683 65.866 62.100 0.138 0.000 1.131 64 T CB -0.807 68.079 68.868 0.029 0.000 0.858 64 T HN -0.580 7.775 8.240 0.225 0.020 0.483 65 G N -0.460 108.432 108.800 0.153 0.000 2.595 65 G HA2 0.095 4.114 3.960 0.099 0.000 0.213 65 G HA3 0.095 4.101 3.960 0.076 0.000 0.213 65 G C 0.713 175.698 174.900 0.141 0.000 1.141 65 G CA 0.567 45.736 45.100 0.115 0.000 0.806 65 G HN -0.573 7.649 8.290 0.153 0.159 0.530 66 I N 0.458 121.142 120.570 0.190 0.000 3.578 66 I HA -0.029 4.195 4.170 0.090 0.000 0.295 66 I C 0.696 176.966 176.117 0.255 0.000 1.280 66 I CA -1.250 60.148 61.300 0.163 0.000 1.347 66 I CB -1.402 36.618 38.000 0.033 0.000 1.051 66 I HN -0.848 7.357 8.210 0.229 0.143 0.460 67 F N 1.634 121.684 119.950 0.168 0.000 2.095 67 F HA -0.367 4.236 4.527 0.126 0.000 0.298 67 F C 2.001 177.838 175.800 0.061 0.000 1.104 67 F CA 5.272 63.337 58.000 0.108 0.000 1.232 67 F CB -0.048 38.987 39.000 0.059 0.000 0.987 67 F HN 0.104 8.636 8.300 0.480 0.056 0.475 68 T N -1.755 112.946 114.554 0.245 0.000 2.951 68 T HA -0.283 4.148 4.350 0.134 0.000 0.268 68 T C 1.958 176.700 174.700 0.069 0.000 1.073 68 T CA 3.524 65.704 62.100 0.135 0.000 1.134 68 T CB -0.953 67.982 68.868 0.111 0.000 0.884 68 T HN -0.163 8.242 8.240 0.275 0.000 0.479 69 D N 1.350 121.791 120.400 0.069 0.000 2.311 69 D HA -0.133 4.524 4.640 0.028 0.000 0.212 69 D C 0.503 176.809 176.300 0.010 0.000 0.972 69 D CA 2.746 56.767 54.000 0.034 0.000 0.887 69 D CB -0.332 40.487 40.800 0.032 0.000 0.915 69 D HN 0.054 8.355 8.370 0.103 0.131 0.497 70 Q N -2.901 116.895 119.800 -0.006 0.000 2.220 70 Q HA 0.069 4.393 4.340 -0.028 0.000 0.205 70 Q C 0.506 176.480 176.000 -0.043 0.000 0.865 70 Q CA 1.066 56.845 55.803 -0.040 0.000 0.960 70 Q CB 0.304 28.989 28.738 -0.087 0.000 1.097 70 Q HN -0.665 7.441 8.270 0.001 0.164 0.493 71 V N -0.923 118.982 119.914 -0.015 0.000 2.672 71 V HA -0.194 3.913 4.120 -0.021 0.000 0.242 71 V C 0.587 176.678 176.094 -0.006 0.000 1.059 71 V CA 3.368 65.663 62.300 -0.007 0.000 1.081 71 V CB 1.090 32.926 31.823 0.022 0.000 0.752 71 V HN 0.064 8.055 8.190 0.002 0.201 0.472 72 L N -4.392 116.831 121.223 0.000 0.000 2.416 72 L HA 0.133 4.470 4.340 -0.005 0.000 0.216 72 L C 2.113 178.978 176.870 -0.008 0.000 1.098 72 L CA 3.034 57.872 54.840 -0.003 0.000 0.840 72 L CB -0.646 41.415 42.059 0.003 0.000 0.981 72 L HN -0.802 7.432 8.230 0.006 0.000 0.462 73 S N 0.246 115.940 115.700 -0.010 0.000 2.527 73 S HA -0.097 4.386 4.470 -0.011 -0.020 0.222 73 S C 0.530 175.118 174.600 -0.020 0.000 0.985 73 S CA 2.733 60.925 58.200 -0.013 0.000 0.921 73 S CB -0.683 62.510 63.200 -0.011 0.000 0.772 73 S HN -0.056 8.215 8.310 -0.008 0.034 0.529 74 V N -2.653 117.247 119.914 -0.024 0.000 3.497 74 V HA 0.042 4.145 4.120 -0.030 0.000 0.272 74 V C -0.071 176.004 176.094 -0.033 0.000 1.474 74 V CA 0.939 63.221 62.300 -0.031 0.000 1.025 74 V CB 0.848 32.648 31.823 -0.039 0.000 0.820 74 V HN 0.043 8.166 8.190 -0.022 0.054 0.437 75 L N -2.940 118.267 121.223 -0.027 0.000 2.878 75 L HA 0.209 4.528 4.340 -0.035 0.000 0.253 75 L C 0.686 177.541 176.870 -0.024 0.000 1.135 75 L CA 0.627 55.450 54.840 -0.028 0.000 0.943 75 L CB 0.924 42.968 42.059 -0.024 0.000 1.307 75 L HN -0.357 7.859 8.230 -0.023 0.000 0.545 76 K N -0.992 119.396 120.400 -0.019 0.000 2.360 76 K HA 0.083 4.393 4.320 -0.017 0.000 0.196 76 K C 0.316 176.906 176.600 -0.017 0.000 1.049 76 K CA 0.107 56.385 56.287 -0.016 0.000 1.049 76 K CB 1.368 33.863 32.500 -0.009 0.000 0.881 76 K HN -0.578 7.554 8.250 -0.018 0.108 0.542 77 G N -1.555 107.233 108.800 -0.019 0.000 2.330 77 G HA2 -0.209 3.737 3.960 -0.023 0.000 0.125 77 G HA3 -0.209 3.741 3.960 -0.017 0.000 0.125 77 G C -0.995 173.896 174.900 -0.015 0.000 1.060 77 G CA -0.218 44.870 45.100 -0.019 0.000 0.743 77 G HN -0.612 7.666 8.290 -0.021 0.000 0.480 78 E N -2.362 117.829 120.200 -0.016 0.000 2.246 78 E HA -0.509 3.968 4.350 -0.014 -0.135 0.211 78 E C -0.750 175.844 176.600 -0.010 0.000 1.278 78 E CA 0.766 57.158 56.400 -0.013 0.000 0.694 78 E CB -1.250 28.442 29.700 -0.013 0.000 1.166 78 E HN 0.016 8.365 8.360 -0.018 0.000 0.370 79 E N 0.000 120.195 120.200 -0.008 0.000 2.725 79 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 79 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 79 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 79 E HN 0.000 8.280 8.360 -0.009 0.075 0.440