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 2klc_1_A DATA FIRST_RESID 23 DATA SEQUENCE PKIMKVTVKT PKEKEEFAVP ENSSVQQFKE EISKRFKSHT DQLVLIFAGK DATA SEQUENCE ILKDQDTLSQ HGIHDGLTVH LVIKTQNRP 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 23 P HA 0.000 4.422 4.420 0.003 0.000 0.216 23 P C 0.000 177.306 177.300 0.010 0.000 1.155 23 P CA 0.000 63.103 63.100 0.006 0.000 0.800 23 P CB 0.000 31.703 31.700 0.006 0.000 0.726 24 K N 4.022 124.429 120.400 0.011 0.000 2.202 24 K HA 0.160 4.490 4.320 0.017 0.000 0.264 24 K C -0.024 176.590 176.600 0.023 0.000 1.010 24 K CA -0.587 55.710 56.287 0.017 0.000 0.940 24 K CB 0.916 33.425 32.500 0.016 0.000 0.983 24 K HN -0.041 8.214 8.250 0.009 0.000 0.475 25 I N 1.567 122.155 120.570 0.030 0.000 2.581 25 I HA 0.009 4.201 4.170 0.037 0.000 0.288 25 I C -0.465 175.680 176.117 0.047 0.000 1.047 25 I CA -0.570 60.754 61.300 0.040 0.000 1.374 25 I CB 1.676 39.703 38.000 0.046 0.000 1.423 25 I HN 0.108 8.336 8.210 0.029 0.000 0.549 26 M N 7.752 127.384 119.600 0.052 0.000 2.143 26 M HA 0.046 4.557 4.480 0.052 0.000 0.348 26 M C -1.375 174.963 176.300 0.063 0.000 1.375 26 M CA 0.061 55.394 55.300 0.054 0.000 1.124 26 M CB 0.691 33.323 32.600 0.053 0.000 1.669 26 M HN 0.143 8.464 8.290 0.052 0.000 0.469 27 K N 8.334 128.771 120.400 0.061 0.000 2.250 27 K HA 0.464 5.048 4.320 0.107 -0.200 0.280 27 K C -0.758 175.887 176.600 0.075 0.000 1.098 27 K CA -2.293 54.039 56.287 0.076 0.000 0.916 27 K CB -0.901 31.631 32.500 0.053 0.000 1.209 27 K HN -0.100 8.419 8.250 0.053 -0.238 0.461 28 V N 7.629 127.616 119.914 0.122 0.000 2.364 28 V HA 0.217 4.353 4.120 0.027 0.000 0.272 28 V C -0.434 175.794 176.094 0.222 0.000 1.036 28 V CA -0.521 61.842 62.300 0.106 0.000 0.880 28 V CB 0.067 31.865 31.823 -0.042 0.000 0.991 28 V HN 0.395 8.698 8.190 0.189 0.000 0.460 29 T N 10.726 125.363 114.554 0.137 0.000 2.832 29 T HA 0.206 4.782 4.350 0.116 -0.156 0.296 29 T C -1.059 173.753 174.700 0.186 0.000 0.968 29 T CA 0.979 63.157 62.100 0.130 0.000 1.107 29 T CB 0.665 69.572 68.868 0.066 0.000 0.916 29 T HN 0.284 8.575 8.240 0.086 0.000 0.517 30 V N 6.808 126.856 119.914 0.224 0.000 2.357 30 V HA 0.283 4.666 4.120 0.200 -0.143 0.284 30 V C -1.665 174.503 176.094 0.122 0.000 1.018 30 V CA -1.405 61.030 62.300 0.224 0.000 0.841 30 V CB 1.121 33.156 31.823 0.353 0.000 0.991 30 V HN 0.769 8.961 8.190 0.193 0.114 0.437 31 K N 9.152 129.572 120.400 0.034 0.000 2.253 31 K HA 0.414 4.753 4.320 0.032 0.000 0.277 31 K C -0.887 175.712 176.600 -0.001 0.000 1.053 31 K CA -1.679 54.602 56.287 -0.010 0.000 0.892 31 K CB 1.220 33.640 32.500 -0.133 0.000 1.102 31 K HN 0.629 8.888 8.250 0.015 0.000 0.469 32 T N 4.638 119.211 114.554 0.031 0.000 2.940 32 T HA 0.870 5.401 4.350 -0.030 -0.199 0.288 32 T C -0.875 173.851 174.700 0.043 0.000 1.045 32 T CA -3.970 58.132 62.100 0.003 0.000 1.018 32 T CB 1.624 70.460 68.868 -0.053 0.000 1.151 32 T HN 0.269 8.554 8.240 0.075 0.000 0.529 33 P HA -0.046 4.399 4.420 0.042 0.000 0.221 33 P C -0.363 176.976 177.300 0.065 0.000 1.145 33 P CA 1.390 64.517 63.100 0.045 0.000 0.795 33 P CB 0.217 31.938 31.700 0.034 0.000 0.775 34 K N -2.971 117.491 120.400 0.102 0.000 2.078 34 K HA -0.030 4.345 4.320 0.092 0.000 0.203 34 K C 0.328 176.997 176.600 0.115 0.000 1.043 34 K CA 1.192 57.556 56.287 0.128 0.000 0.960 34 K CB 1.050 33.685 32.500 0.224 0.000 0.761 34 K HN -0.090 8.162 8.250 0.110 0.063 0.448 35 E N -4.061 116.234 120.200 0.157 0.000 2.221 35 E HA 0.240 4.631 4.350 0.069 0.000 0.242 35 E C -2.505 174.174 176.600 0.132 0.000 1.218 35 E CA -1.039 55.430 56.400 0.115 0.000 0.912 35 E CB 2.053 31.799 29.700 0.077 0.000 1.771 35 E HN -0.313 8.168 8.360 0.201 0.000 0.490 36 K N -1.309 119.144 120.400 0.087 0.000 2.471 36 K HA 0.633 5.190 4.320 0.126 -0.161 0.252 36 K C -1.336 175.290 176.600 0.043 0.000 0.938 36 K CA -1.318 55.018 56.287 0.081 0.000 0.796 36 K CB 2.578 35.097 32.500 0.033 0.000 1.161 36 K HN 0.169 8.447 8.250 0.046 0.000 0.425 37 E N 3.908 124.153 120.200 0.075 0.000 2.355 37 E HA 0.299 4.552 4.350 -0.161 0.000 0.261 37 E C -2.374 174.136 176.600 -0.150 0.000 0.943 37 E CA -2.142 54.199 56.400 -0.100 0.000 0.806 37 E CB 4.240 33.874 29.700 -0.110 0.000 1.286 37 E HN 0.580 9.035 8.360 0.158 0.000 0.424 38 E N 1.066 121.057 120.200 -0.349 0.000 2.287 38 E HA 0.407 4.934 4.350 -0.031 -0.196 0.274 38 E C -1.491 174.906 176.600 -0.338 0.000 0.896 38 E CA -0.753 55.527 56.400 -0.201 0.000 0.788 38 E CB 2.411 32.069 29.700 -0.071 0.000 1.244 38 E HN 0.103 8.175 8.360 -0.480 0.000 0.408 39 F N 4.033 124.081 119.950 0.163 0.000 2.440 39 F HA 0.216 4.796 4.527 0.089 0.000 0.328 39 F C -1.601 174.296 175.800 0.161 0.000 1.070 39 F CA -1.301 56.792 58.000 0.156 0.000 1.011 39 F CB 3.171 42.280 39.000 0.183 0.000 1.226 39 F HN 0.254 8.756 8.300 0.337 0.000 0.491 40 A N 2.124 125.130 122.820 0.310 0.000 2.273 40 A HA 0.420 4.986 4.320 0.166 -0.147 0.315 40 A C -1.462 176.237 177.584 0.192 0.000 1.256 40 A CA -1.152 51.000 52.037 0.193 0.000 0.851 40 A CB 0.825 19.897 19.000 0.121 0.000 1.172 40 A HN 0.323 8.672 8.150 0.332 0.000 0.508 41 V N -0.812 119.196 119.914 0.157 0.000 2.925 41 V HA 0.527 4.717 4.120 0.117 0.000 0.311 41 V C -2.053 174.080 176.094 0.065 0.000 1.104 41 V CA -3.752 58.619 62.300 0.119 0.000 0.954 41 V CB 2.943 34.847 31.823 0.135 0.000 1.022 41 V HN 0.276 8.546 8.190 0.134 0.000 0.427 42 P HA 0.232 4.676 4.420 0.039 0.000 0.243 42 P C -0.597 176.721 177.300 0.030 0.000 1.668 42 P CA -0.620 62.502 63.100 0.037 0.000 0.898 42 P CB -1.345 30.375 31.700 0.033 0.000 1.637 43 E N -5.672 114.541 120.200 0.022 0.000 3.049 43 E HA -0.618 3.705 4.350 -0.044 0.000 0.272 43 E C -1.047 175.550 176.600 -0.005 0.000 1.051 43 E CA 1.730 58.134 56.400 0.008 0.000 0.813 43 E CB -2.364 27.390 29.700 0.090 0.000 1.409 43 E HN 0.037 8.295 8.360 0.021 0.115 0.454 44 N N -3.791 114.910 118.700 0.001 0.000 2.415 44 N HA -0.094 4.646 4.740 0.001 0.000 0.174 44 N C 0.031 175.537 175.510 -0.007 0.000 1.048 44 N CA 0.506 53.556 53.050 0.001 0.000 0.895 44 N CB 0.447 38.941 38.487 0.012 0.000 1.036 44 N HN -0.182 8.106 8.380 0.010 0.098 0.449 45 S N 1.332 117.030 115.700 -0.003 0.000 2.519 45 S HA 0.056 4.828 4.470 0.025 -0.287 0.310 45 S C 0.368 174.952 174.600 -0.027 0.000 1.201 45 S CA 1.121 59.330 58.200 0.015 0.000 1.179 45 S CB -0.766 62.478 63.200 0.074 0.000 1.104 45 S HN -0.219 8.093 8.310 0.003 0.000 0.527 46 S N 6.057 121.750 115.700 -0.012 0.000 2.641 46 S HA -0.023 4.403 4.470 -0.072 0.000 0.261 46 S C 0.748 175.353 174.600 0.008 0.000 1.257 46 S CA -0.687 57.495 58.200 -0.029 0.000 0.983 46 S CB 0.716 63.909 63.200 -0.012 0.000 0.990 46 S HN -0.275 8.252 8.310 0.003 -0.216 0.572 47 V N 1.659 121.568 119.914 -0.008 0.000 2.332 47 V HA -0.431 3.746 4.120 0.095 0.000 0.248 47 V C 1.806 177.929 176.094 0.048 0.000 1.055 47 V CA 4.422 66.743 62.300 0.034 0.000 1.038 47 V CB -0.733 31.080 31.823 -0.016 0.000 0.651 47 V HN -0.347 7.823 8.190 -0.034 0.000 0.450 48 Q N -2.521 117.291 119.800 0.020 0.000 2.234 48 Q HA -0.397 3.944 4.340 0.002 0.000 0.206 48 Q C 2.143 178.147 176.000 0.008 0.000 0.980 48 Q CA 2.793 58.602 55.803 0.009 0.000 0.869 48 Q CB -1.620 27.121 28.738 0.004 0.000 0.912 48 Q HN 0.528 8.804 8.270 0.011 0.000 0.436 49 Q N -1.744 118.072 119.800 0.027 0.000 2.297 49 Q HA -0.047 4.518 4.340 -0.001 -0.225 0.203 49 Q C 2.289 178.305 176.000 0.028 0.000 0.931 49 Q CA 1.434 57.251 55.803 0.023 0.000 0.885 49 Q CB 0.602 29.361 28.738 0.034 0.000 0.991 49 Q HN -0.596 7.561 8.270 0.038 0.135 0.498 50 F N 1.674 121.555 119.950 -0.114 0.000 2.187 50 F HA -0.215 4.203 4.527 -0.183 0.000 0.295 50 F C 0.660 176.317 175.800 -0.238 0.000 1.091 50 F CA 2.198 60.096 58.000 -0.171 0.000 1.308 50 F CB 0.856 39.771 39.000 -0.142 0.000 1.030 50 F HN 0.007 8.301 8.300 0.166 0.105 0.487 51 K N -0.516 119.770 120.400 -0.191 0.000 2.365 51 K HA -0.286 3.761 4.320 -0.455 0.000 0.199 51 K C 2.032 178.471 176.600 -0.269 0.000 1.045 51 K CA 2.532 58.654 56.287 -0.275 0.000 0.962 51 K CB -1.407 31.028 32.500 -0.109 0.000 0.759 51 K HN -0.043 8.202 8.250 -0.009 0.000 0.469 52 E N -0.296 119.775 120.200 -0.215 0.000 2.072 52 E HA -0.192 4.080 4.350 -0.129 0.000 0.191 52 E C 2.520 178.977 176.600 -0.237 0.000 0.985 52 E CA 2.975 59.273 56.400 -0.170 0.000 0.801 52 E CB -0.546 29.090 29.700 -0.106 0.000 0.750 52 E HN 0.334 8.550 8.360 -0.173 0.041 0.452 53 E N -0.641 119.322 120.200 -0.395 0.000 2.106 53 E HA -0.218 3.974 4.350 -0.264 0.000 0.192 53 E C 2.331 178.537 176.600 -0.655 0.000 0.984 53 E CA 2.057 58.150 56.400 -0.513 0.000 0.806 53 E CB -0.707 28.578 29.700 -0.692 0.000 0.750 53 E HN -0.524 7.492 8.360 -0.419 0.092 0.458 54 I N -0.701 119.373 120.570 -0.827 0.000 2.142 54 I HA -0.471 3.630 4.170 -0.114 0.000 0.240 54 I C 1.595 177.732 176.117 0.032 0.000 1.078 54 I CA 3.786 64.857 61.300 -0.382 0.000 1.343 54 I CB -0.242 37.467 38.000 -0.486 0.000 1.046 54 I HN -0.530 7.056 8.210 -0.917 0.075 0.405 55 S N 0.112 115.756 115.700 -0.094 0.000 2.359 55 S HA -0.350 4.122 4.470 0.005 0.000 0.224 55 S C 2.046 176.653 174.600 0.012 0.000 1.035 55 S CA 3.521 61.704 58.200 -0.028 0.000 1.018 55 S CB -0.213 62.943 63.200 -0.073 0.000 0.876 55 S HN -0.111 8.000 8.310 -0.198 0.080 0.448 56 K N -1.200 119.190 120.400 -0.016 0.000 2.148 56 K HA -0.235 4.067 4.320 -0.030 0.000 0.204 56 K C 1.655 178.273 176.600 0.030 0.000 1.050 56 K CA 2.349 58.630 56.287 -0.009 0.000 0.942 56 K CB -0.343 32.142 32.500 -0.024 0.000 0.724 56 K HN -0.630 7.585 8.250 -0.057 0.000 0.446 57 R N -0.930 119.629 120.500 0.099 0.000 2.066 57 R HA -0.111 4.234 4.340 0.009 0.000 0.224 57 R C 1.387 177.660 176.300 -0.045 0.000 1.122 57 R CA 1.904 58.042 56.100 0.063 0.000 0.974 57 R CB 0.147 30.577 30.300 0.216 0.000 0.871 57 R HN -0.768 7.464 8.270 0.130 0.116 0.435 58 F N -4.765 115.206 119.950 0.034 0.000 2.811 58 F HA -0.025 4.514 4.527 0.020 0.000 0.301 58 F C 0.254 176.048 175.800 -0.010 0.000 1.151 58 F CA 0.465 58.475 58.000 0.017 0.000 1.412 58 F CB 0.320 39.335 39.000 0.025 0.000 1.113 58 F HN -0.040 8.540 8.300 0.467 0.000 0.579 59 K N -4.844 115.616 120.400 0.099 0.000 3.071 59 K HA -0.431 3.904 4.320 -0.018 -0.027 0.265 59 K C -1.435 175.166 176.600 0.001 0.000 1.060 59 K CA 0.804 57.101 56.287 0.017 0.000 0.767 59 K CB -3.257 29.245 32.500 0.004 0.000 1.241 59 K HN -0.182 7.954 8.250 0.096 0.172 0.486 60 S N -2.499 113.213 115.700 0.019 0.000 2.718 60 S HA 0.261 4.746 4.470 0.025 0.000 0.300 60 S C -0.544 174.001 174.600 -0.092 0.000 1.117 60 S CA -1.107 57.097 58.200 0.006 0.000 1.002 60 S CB 2.441 65.674 63.200 0.054 0.000 1.092 60 S HN -0.413 7.912 8.310 0.060 0.022 0.542 61 H N 2.046 121.118 119.070 0.002 0.000 2.511 61 H HA 0.218 4.768 4.556 -0.010 0.000 0.346 61 H C 1.492 176.804 175.328 -0.026 0.000 1.128 61 H CA 0.491 56.532 56.048 -0.011 0.000 1.342 61 H CB 1.417 31.174 29.762 -0.008 0.000 1.470 61 H HN 0.042 8.692 8.280 0.188 -0.258 0.546 62 T N 1.360 115.956 114.554 0.071 0.000 2.915 62 T HA -0.224 4.111 4.350 -0.025 0.000 0.269 62 T C 1.299 176.010 174.700 0.018 0.000 1.071 62 T CA 3.023 65.130 62.100 0.010 0.000 1.132 62 T CB 0.054 68.917 68.868 -0.009 0.000 0.878 62 T HN 0.455 8.743 8.240 0.080 0.000 0.479 63 D N -0.193 120.235 120.400 0.046 0.000 2.219 63 D HA -0.163 4.481 4.640 0.007 0.000 0.205 63 D C 1.019 177.326 176.300 0.013 0.000 0.970 63 D CA 2.314 56.325 54.000 0.019 0.000 0.851 63 D CB -0.463 40.340 40.800 0.005 0.000 0.943 63 D HN 0.304 8.700 8.370 0.086 0.025 0.488 64 Q N -3.260 116.562 119.800 0.036 0.000 2.451 64 Q HA -0.072 4.273 4.340 0.009 0.000 0.206 64 Q C -0.940 175.059 176.000 -0.001 0.000 0.947 64 Q CA 0.399 56.216 55.803 0.024 0.000 0.937 64 Q CB 0.706 29.480 28.738 0.060 0.000 1.025 64 Q HN -0.521 7.653 8.270 0.078 0.142 0.511 65 L N -0.410 120.804 121.223 -0.015 0.000 2.257 65 L HA 0.123 4.427 4.340 -0.060 0.000 0.290 65 L C -0.404 176.447 176.870 -0.031 0.000 1.044 65 L CA -0.914 53.898 54.840 -0.046 0.000 0.810 65 L CB 0.500 42.511 42.059 -0.080 0.000 1.193 65 L HN -0.755 7.281 8.230 -0.003 0.192 0.425 66 V N 1.429 121.328 119.914 -0.025 0.000 2.407 66 V HA 0.421 4.536 4.120 -0.009 0.000 0.291 66 V C -1.692 174.404 176.094 0.002 0.000 1.018 66 V CA -2.370 59.924 62.300 -0.009 0.000 0.842 66 V CB 1.357 33.178 31.823 -0.003 0.000 0.996 66 V HN 0.182 8.354 8.190 -0.030 0.000 0.426 67 L N 7.117 128.347 121.223 0.012 0.000 2.371 67 L HA 0.203 4.577 4.340 0.058 0.000 0.272 67 L C -0.526 176.374 176.870 0.050 0.000 1.124 67 L CA -0.099 54.767 54.840 0.042 0.000 0.816 67 L CB 0.862 42.948 42.059 0.045 0.000 1.129 67 L HN 0.431 8.663 8.230 0.004 0.000 0.448 68 I N 0.362 120.993 120.570 0.101 0.000 2.533 68 I HA 0.524 4.900 4.170 0.062 -0.169 0.290 68 I C -1.983 174.254 176.117 0.200 0.000 1.056 68 I CA -0.671 60.686 61.300 0.095 0.000 1.057 68 I CB 3.539 41.564 38.000 0.042 0.000 1.240 68 I HN 0.520 8.815 8.210 0.143 0.000 0.423 69 F N 6.270 126.207 119.950 -0.022 0.000 2.665 69 F HA 0.414 4.947 4.527 0.011 0.000 0.308 69 F C -1.373 174.441 175.800 0.022 0.000 1.112 69 F CA -0.458 57.545 58.000 0.006 0.000 0.972 69 F CB 4.199 43.204 39.000 0.007 0.000 1.295 69 F HN 0.514 8.897 8.300 0.139 0.000 0.440 70 A N 4.720 127.335 122.820 -0.341 0.000 2.899 70 A HA -0.367 3.780 4.320 -0.288 0.000 0.257 70 A C 0.268 177.797 177.584 -0.093 0.000 1.335 70 A CA 0.782 52.731 52.037 -0.147 0.000 0.924 70 A CB -1.720 17.367 19.000 0.146 0.000 1.105 70 A HN 1.025 8.572 8.150 -1.006 0.000 0.765 71 G N -5.200 103.518 108.800 -0.136 0.000 2.176 71 G HA2 -0.296 3.582 3.960 -0.137 0.000 0.253 71 G HA3 -0.296 3.613 3.960 -0.085 0.000 0.253 71 G C -0.749 174.128 174.900 -0.038 0.000 0.979 71 G CA -0.149 44.892 45.100 -0.098 0.000 0.641 71 G HN 0.382 8.490 8.290 -0.204 0.059 0.530 72 K N -0.612 119.793 120.400 0.008 0.000 2.340 72 K HA 0.412 4.741 4.320 0.014 0.000 0.244 72 K C -1.049 175.573 176.600 0.037 0.000 0.973 72 K CA -2.197 54.110 56.287 0.033 0.000 0.828 72 K CB 2.265 34.806 32.500 0.067 0.000 1.226 72 K HN -0.562 7.535 8.250 0.026 0.168 0.437 73 I N -0.476 120.109 120.570 0.025 0.000 2.496 73 I HA 0.273 4.608 4.170 0.017 -0.154 0.285 73 I C -0.743 175.374 176.117 0.001 0.000 1.080 73 I CA -1.985 59.324 61.300 0.015 0.000 1.404 73 I CB -0.497 37.509 38.000 0.009 0.000 1.403 73 I HN 0.214 8.438 8.210 0.023 0.000 0.539 74 L N 8.257 129.461 121.223 -0.032 0.000 2.295 74 L HA 0.018 4.287 4.340 -0.120 0.000 0.288 74 L C -0.448 176.397 176.870 -0.042 0.000 1.079 74 L CA -0.518 54.267 54.840 -0.092 0.000 0.830 74 L CB -1.179 40.781 42.059 -0.165 0.000 1.200 74 L HN 0.350 8.450 8.230 -0.014 0.121 0.438 75 K N 2.915 123.302 120.400 -0.022 0.000 2.399 75 K HA 0.102 4.418 4.320 -0.006 0.000 0.247 75 K C 1.147 177.743 176.600 -0.007 0.000 1.036 75 K CA -1.769 54.514 56.287 -0.006 0.000 0.977 75 K CB 0.948 33.453 32.500 0.007 0.000 1.272 75 K HN -0.288 8.228 8.250 -0.015 -0.275 0.501 76 D N -1.936 118.464 120.400 0.000 0.000 2.264 76 D HA -0.313 4.326 4.640 -0.000 0.000 0.208 76 D C 0.729 177.034 176.300 0.008 0.000 0.966 76 D CA 2.882 56.883 54.000 0.002 0.000 0.864 76 D CB -0.258 40.543 40.800 0.003 0.000 0.933 76 D HN 0.334 8.705 8.370 0.001 0.000 0.499 77 Q N -2.647 117.161 119.800 0.014 0.000 2.369 77 Q HA -0.170 4.182 4.340 0.019 0.000 0.206 77 Q C 0.005 176.029 176.000 0.040 0.000 0.963 77 Q CA 0.803 56.620 55.803 0.024 0.000 0.894 77 Q CB -0.141 28.612 28.738 0.026 0.000 0.965 77 Q HN -0.000 8.247 8.270 0.013 0.030 0.475 78 D N 2.243 122.667 120.400 0.039 0.000 2.255 78 D HA 0.135 4.875 4.640 0.167 0.000 0.249 78 D C -1.381 174.929 176.300 0.016 0.000 1.078 78 D CA 0.438 54.480 54.000 0.070 0.000 0.896 78 D CB 1.362 42.148 40.800 -0.023 0.000 1.194 78 D HN -0.582 7.621 8.370 0.018 0.178 0.429 79 T N -2.949 111.637 114.554 0.054 0.000 2.856 79 T HA 0.355 4.670 4.350 -0.058 0.000 0.283 79 T C 0.704 175.370 174.700 -0.057 0.000 1.008 79 T CA -2.597 59.492 62.100 -0.019 0.000 0.997 79 T CB 2.877 71.741 68.868 -0.007 0.000 0.992 79 T HN -0.146 8.193 8.240 0.164 0.000 0.454 80 L N 2.046 123.144 121.223 -0.209 0.000 2.046 80 L HA -0.164 3.943 4.340 -0.388 0.000 0.208 80 L C 1.586 178.256 176.870 -0.334 0.000 1.077 80 L CA 3.120 57.750 54.840 -0.349 0.000 0.747 80 L CB -1.057 40.691 42.059 -0.519 0.000 0.896 80 L HN 0.656 8.758 8.230 -0.214 0.000 0.432 81 S N -0.900 114.615 115.700 -0.308 0.000 2.382 81 S HA -0.380 3.733 4.470 -0.857 -0.157 0.228 81 S C 2.348 176.826 174.600 -0.203 0.000 1.027 81 S CA 2.561 60.514 58.200 -0.412 0.000 0.991 81 S CB -0.653 62.437 63.200 -0.183 0.000 0.823 81 S HN -0.051 8.112 8.310 -0.244 0.000 0.469 82 Q N 0.883 120.656 119.800 -0.045 0.000 2.224 82 Q HA -0.156 4.175 4.340 -0.014 0.000 0.203 82 Q C 1.288 177.230 176.000 -0.097 0.000 0.970 82 Q CA 1.978 57.767 55.803 -0.024 0.000 0.865 82 Q CB 0.094 28.826 28.738 -0.009 0.000 0.922 82 Q HN -0.368 7.890 8.270 -0.021 0.000 0.445 83 H N -2.901 116.094 119.070 -0.125 0.000 2.526 83 H HA 0.108 4.684 4.556 0.033 0.000 0.274 83 H C -0.043 175.240 175.328 -0.076 0.000 0.999 83 H CA -0.505 55.505 56.048 -0.064 0.000 1.157 83 H CB -0.041 29.670 29.762 -0.085 0.000 1.407 83 H HN -0.629 7.609 8.280 0.165 0.141 0.568 84 G N -0.938 107.830 108.800 -0.055 0.000 2.147 84 G HA2 -0.319 3.718 3.960 0.128 0.000 0.244 84 G HA3 -0.319 3.717 3.960 0.126 0.000 0.244 84 G C -0.239 174.564 174.900 -0.162 0.000 1.005 84 G CA 0.330 45.436 45.100 0.010 0.000 0.713 84 G HN -0.432 7.608 8.290 -0.092 0.195 0.515 85 I N 1.192 121.459 120.570 -0.505 0.000 2.260 85 I HA -0.103 3.816 4.170 -0.419 0.000 0.297 85 I C -0.933 174.844 176.117 -0.567 0.000 1.143 85 I CA -0.139 60.820 61.300 -0.568 0.000 1.271 85 I CB -1.456 36.093 38.000 -0.751 0.000 1.461 85 I HN -0.558 7.308 8.210 -0.507 0.040 0.530 86 H N 6.471 125.469 119.070 -0.119 0.000 3.315 86 H HA 0.287 4.784 4.556 -0.097 0.000 0.280 86 H C -0.789 174.510 175.328 -0.048 0.000 1.664 86 H CA -1.757 54.244 56.048 -0.077 0.000 1.531 86 H CB 2.169 31.904 29.762 -0.044 0.000 1.673 86 H HN -0.406 7.843 8.280 -0.052 0.000 0.857 87 D N -0.708 119.771 120.400 0.131 0.000 2.451 87 D HA -0.495 4.355 4.640 0.054 -0.178 0.254 87 D C 1.341 177.678 176.300 0.062 0.000 1.204 87 D CA 1.644 55.685 54.000 0.070 0.000 0.896 87 D CB -0.320 40.514 40.800 0.056 0.000 1.136 87 D HN 0.086 8.567 8.370 0.185 0.000 0.499 88 G N 5.539 114.369 108.800 0.051 0.000 2.213 88 G HA2 -0.460 3.527 3.960 0.044 0.000 0.226 88 G HA3 -0.460 3.531 3.960 0.051 0.000 0.226 88 G C -0.686 174.251 174.900 0.062 0.000 0.992 88 G CA -0.182 44.949 45.100 0.051 0.000 0.632 88 G HN 0.242 8.560 8.290 0.046 0.000 0.511 89 L N 0.056 121.315 121.223 0.061 0.000 2.456 89 L HA 0.189 4.605 4.340 0.127 0.000 0.257 89 L C -0.879 176.036 176.870 0.075 0.000 1.162 89 L CA 0.163 55.053 54.840 0.083 0.000 0.808 89 L CB 1.004 43.085 42.059 0.037 0.000 1.136 89 L HN -0.514 7.669 8.230 0.047 0.075 0.466 90 T N 1.332 115.979 114.554 0.154 0.000 2.879 90 T HA 0.685 5.352 4.350 0.093 -0.261 0.290 90 T C -0.928 173.920 174.700 0.246 0.000 0.993 90 T CA -1.136 61.042 62.100 0.129 0.000 0.975 90 T CB 2.422 71.322 68.868 0.053 0.000 0.981 90 T HN 0.002 8.403 8.240 0.267 0.000 0.439 91 V N 5.648 125.669 119.914 0.179 0.000 2.567 91 V HA 0.061 4.528 4.120 0.579 0.000 0.289 91 V C -1.211 174.997 176.094 0.190 0.000 1.049 91 V CA -0.806 61.663 62.300 0.282 0.000 0.969 91 V CB 1.386 33.305 31.823 0.160 0.000 0.995 91 V HN 0.661 8.931 8.190 0.132 0.000 0.471 92 H N 5.717 124.895 119.070 0.179 0.000 2.761 92 H HA 0.240 4.964 4.556 0.085 -0.118 0.284 92 H C -1.223 174.141 175.328 0.059 0.000 1.105 92 H CA -0.555 55.550 56.048 0.094 0.000 1.352 92 H CB -0.010 29.787 29.762 0.059 0.000 1.423 92 H HN 0.204 8.832 8.280 0.580 0.000 0.464 93 L N 6.136 127.417 121.223 0.096 0.000 2.325 93 L HA 0.410 4.918 4.340 0.038 -0.145 0.279 93 L C -1.943 174.929 176.870 0.003 0.000 1.054 93 L CA -1.404 53.449 54.840 0.020 0.000 0.804 93 L CB 2.721 44.735 42.059 -0.074 0.000 1.200 93 L HN 0.442 8.707 8.230 0.058 0.000 0.436 94 V N 7.500 127.410 119.914 -0.007 0.000 2.376 94 V HA 0.272 4.389 4.120 -0.005 0.000 0.287 94 V C -1.515 174.561 176.094 -0.031 0.000 1.015 94 V CA -1.019 61.276 62.300 -0.008 0.000 0.834 94 V CB 1.544 33.373 31.823 0.010 0.000 1.001 94 V HN 0.340 8.526 8.190 -0.006 0.000 0.428 95 I N 7.165 127.711 120.570 -0.040 0.000 2.385 95 I HA 0.229 4.550 4.170 -0.044 -0.177 0.294 95 I C -0.243 175.872 176.117 -0.004 0.000 0.988 95 I CA -0.552 60.726 61.300 -0.037 0.000 1.265 95 I CB 1.241 39.208 38.000 -0.055 0.000 1.388 95 I HN 0.440 8.629 8.210 -0.034 0.000 0.480 96 K N 6.210 126.613 120.400 0.005 0.000 3.045 96 K HA 0.298 4.625 4.320 0.012 0.000 0.211 96 K C 0.379 176.993 176.600 0.023 0.000 1.141 96 K CA -0.554 55.740 56.287 0.011 0.000 1.036 96 K CB 0.364 32.867 32.500 0.004 0.000 0.851 96 K HN 0.162 8.414 8.250 0.003 0.000 0.462 97 T N -3.726 110.850 114.554 0.037 0.000 2.896 97 T HA -0.239 4.153 4.350 0.068 0.000 0.263 97 T C 1.429 176.155 174.700 0.043 0.000 1.050 97 T CA 1.539 63.673 62.100 0.057 0.000 1.140 97 T CB 0.356 69.269 68.868 0.074 0.000 0.877 97 T HN 0.094 8.290 8.240 0.034 0.064 0.457 98 Q N -0.769 119.052 119.800 0.035 0.000 2.049 98 Q HA -0.377 3.980 4.340 0.028 0.000 0.174 98 Q C -0.391 175.629 176.000 0.033 0.000 2.917 98 Q CA 2.386 58.207 55.803 0.029 0.000 0.245 98 Q CB -2.451 26.299 28.738 0.021 0.000 0.250 98 Q HN 0.369 8.659 8.270 0.034 0.000 0.396 99 N N 0.216 118.939 118.700 0.037 0.000 2.521 99 N HA -0.028 4.730 4.740 0.030 0.000 0.188 99 N C -0.986 174.549 175.510 0.041 0.000 1.146 99 N CA 0.728 53.800 53.050 0.037 0.000 0.893 99 N CB 0.402 38.911 38.487 0.038 0.000 0.975 99 N HN -0.242 8.080 8.380 0.040 0.081 0.451 100 R N 0.747 121.277 120.500 0.050 0.000 2.505 100 R HA 0.363 4.731 4.340 0.047 0.000 0.284 100 R C -1.990 174.346 176.300 0.060 0.000 1.324 100 R CA -3.365 52.769 56.100 0.057 0.000 1.432 100 R CB -0.174 30.170 30.300 0.074 0.000 1.107 100 R HN -0.692 7.551 8.270 0.053 0.059 0.587 101 P HA 0.000 4.448 4.420 0.047 0.000 0.216 101 P CA 0.000 63.127 63.100 0.045 0.000 0.800 101 P CB 0.000 31.719 31.700 0.032 0.000 0.726