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 2b95_1_B DATA FIRST_RESID 11 DATA SEQUENCE MAEVEETLKR LQSQKGVQGI IVVNTEGIPI KSTMDNPTTT QYASLMHSFI DATA SEQUENCE LKARSTVRDI DPQNDLTFLR IRSKKNEIMV APDKDYFLIV IQNPTE 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 11 M HA 0.000 4.201 4.480 -0.465 0.000 0.227 11 M C 0.000 176.205 176.300 -0.159 0.000 1.140 11 M CA 0.000 55.137 55.300 -0.272 0.000 0.988 11 M CB 0.000 32.486 32.600 -0.190 0.000 1.302 12 A N 0.532 123.299 122.820 -0.089 0.000 1.917 12 A HA -0.244 4.257 4.320 -0.055 -0.214 0.219 12 A C 1.860 179.420 177.584 -0.040 0.000 1.182 12 A CA 2.937 54.942 52.037 -0.054 0.000 0.633 12 A CB -0.675 18.306 19.000 -0.032 0.000 0.819 12 A HN 0.234 8.337 8.150 -0.077 0.000 0.448 13 E N -1.820 118.364 120.200 -0.028 0.000 2.049 13 E HA -0.382 3.973 4.350 0.007 0.000 0.198 13 E C 2.387 178.985 176.600 -0.003 0.000 1.007 13 E CA 3.212 59.614 56.400 0.003 0.000 0.809 13 E CB -0.844 28.884 29.700 0.047 0.000 0.749 13 E HN 0.274 8.606 8.360 -0.029 0.010 0.450 14 V N -1.140 118.754 119.914 -0.035 0.000 2.407 14 V HA -0.526 3.603 4.120 0.014 0.000 0.248 14 V C 2.084 178.159 176.094 -0.033 0.000 1.055 14 V CA 3.808 66.090 62.300 -0.031 0.000 1.049 14 V CB -0.243 31.523 31.823 -0.095 0.000 0.662 14 V HN -0.738 7.405 8.190 -0.079 0.000 0.455 15 E N -0.369 119.801 120.200 -0.050 0.000 2.106 15 E HA -0.383 3.945 4.350 -0.036 0.000 0.192 15 E C 2.315 178.902 176.600 -0.020 0.000 0.984 15 E CA 3.387 59.765 56.400 -0.038 0.000 0.806 15 E CB -0.463 29.210 29.700 -0.045 0.000 0.750 15 E HN -0.322 7.893 8.360 -0.069 0.104 0.458 16 E N -1.157 119.034 120.200 -0.015 0.000 2.150 16 E HA -0.247 4.099 4.350 -0.007 0.000 0.193 16 E C 2.517 179.118 176.600 0.001 0.000 0.985 16 E CA 2.984 59.381 56.400 -0.005 0.000 0.814 16 E CB 0.052 29.751 29.700 -0.002 0.000 0.752 16 E HN 0.062 8.322 8.360 -0.019 0.089 0.466 17 T N 1.533 116.090 114.554 0.005 0.000 2.985 17 T HA -0.161 4.197 4.350 0.014 0.000 0.266 17 T C 1.965 176.672 174.700 0.010 0.000 1.076 17 T CA 4.108 66.216 62.100 0.013 0.000 1.135 17 T CB -0.054 68.827 68.868 0.022 0.000 0.890 17 T HN -0.562 7.570 8.240 0.003 0.109 0.480 18 L N 2.304 123.529 121.223 0.003 0.000 2.072 18 L HA -0.323 4.020 4.340 0.006 0.000 0.205 18 L C 1.237 178.106 176.870 -0.001 0.000 1.079 18 L CA 3.913 58.753 54.840 0.000 0.000 0.752 18 L CB -0.387 41.667 42.059 -0.008 0.000 0.906 18 L HN -0.164 7.928 8.230 -0.002 0.137 0.436 19 K N -1.398 119.000 120.400 -0.003 0.000 2.009 19 K HA -0.415 3.902 4.320 -0.005 0.000 0.210 19 K C 2.288 178.888 176.600 0.001 0.000 1.049 19 K CA 3.792 60.077 56.287 -0.003 0.000 0.929 19 K CB -0.399 32.098 32.500 -0.004 0.000 0.714 19 K HN -0.485 7.762 8.250 -0.005 0.000 0.440 20 R N -1.354 119.148 120.500 0.004 0.000 2.081 20 R HA -0.275 4.068 4.340 0.006 0.000 0.235 20 R C 2.555 178.860 176.300 0.009 0.000 1.131 20 R CA 2.787 58.892 56.100 0.007 0.000 0.960 20 R CB -0.421 29.884 30.300 0.010 0.000 0.856 20 R HN -0.810 7.462 8.270 0.004 0.000 0.436 21 L N -1.034 120.195 121.223 0.010 0.000 1.976 21 L HA -0.306 4.043 4.340 0.015 0.000 0.209 21 L C 2.723 179.597 176.870 0.008 0.000 1.071 21 L CA 3.602 58.450 54.840 0.012 0.000 0.746 21 L CB -0.393 41.676 42.059 0.016 0.000 0.890 21 L HN -0.310 7.926 8.230 0.010 0.000 0.432 22 Q N -2.487 117.315 119.800 0.003 0.000 2.297 22 Q HA -0.273 4.066 4.340 -0.001 0.000 0.208 22 Q C 1.555 177.555 176.000 -0.000 0.000 0.981 22 Q CA 2.037 57.839 55.803 -0.001 0.000 0.876 22 Q CB -0.388 28.347 28.738 -0.005 0.000 0.921 22 Q HN 0.298 8.569 8.270 0.003 0.000 0.446 23 S N -3.551 112.150 115.700 0.002 0.000 2.470 23 S HA -0.093 4.377 4.470 0.000 0.000 0.225 23 S C -0.338 174.264 174.600 0.004 0.000 1.006 23 S CA 0.975 59.176 58.200 0.002 0.000 0.934 23 S CB 0.628 63.829 63.200 0.002 0.000 0.778 23 S HN -0.492 7.653 8.310 0.003 0.167 0.517 24 Q N 0.059 119.862 119.800 0.006 0.000 2.215 24 Q HA 0.151 4.495 4.340 0.007 0.000 0.256 24 Q C -0.891 175.114 176.000 0.007 0.000 0.972 24 Q CA -1.085 54.722 55.803 0.008 0.000 0.889 24 Q CB 1.575 30.320 28.738 0.011 0.000 1.281 24 Q HN -0.553 7.560 8.270 0.006 0.160 0.456 25 K N 2.044 122.448 120.400 0.008 0.000 2.107 25 K HA -0.060 4.263 4.320 0.006 0.000 0.251 25 K C 1.334 177.940 176.600 0.010 0.000 1.012 25 K CA 0.798 57.090 56.287 0.007 0.000 0.920 25 K CB 0.270 32.774 32.500 0.007 0.000 1.033 25 K HN 0.157 8.412 8.250 0.008 0.000 0.478 26 G N 1.941 110.747 108.800 0.010 0.000 2.527 26 G HA2 -0.283 3.685 3.960 0.013 0.000 0.218 26 G HA3 -0.283 3.687 3.960 0.016 0.000 0.218 26 G C -0.511 174.398 174.900 0.015 0.000 1.177 26 G CA -0.074 45.035 45.100 0.014 0.000 0.695 26 G HN 0.427 8.721 8.290 0.008 0.000 0.517 27 V N 2.647 122.570 119.914 0.015 0.000 2.557 27 V HA -0.303 3.950 4.120 0.022 -0.120 0.301 27 V C -0.130 175.968 176.094 0.008 0.000 1.026 27 V CA 0.988 63.297 62.300 0.015 0.000 1.137 27 V CB -0.860 30.970 31.823 0.013 0.000 0.917 27 V HN -0.557 7.558 8.190 0.014 0.083 0.484 28 Q N 6.775 126.581 119.800 0.010 0.000 2.339 28 Q HA 0.184 4.521 4.340 -0.005 0.000 0.205 28 Q C -0.255 175.731 176.000 -0.024 0.000 0.925 28 Q CA -0.036 55.766 55.803 -0.002 0.000 0.898 28 Q CB 2.029 30.774 28.738 0.010 0.000 1.013 28 Q HN 0.855 9.014 8.270 0.019 0.123 0.504 29 G N -3.955 104.834 108.800 -0.018 0.000 2.308 29 G HA2 0.020 3.960 3.960 -0.034 0.000 0.288 29 G HA3 0.020 3.933 3.960 -0.078 0.000 0.288 29 G C -2.796 172.093 174.900 -0.017 0.000 1.722 29 G CA 0.095 45.172 45.100 -0.039 0.000 0.924 29 G HN -0.723 7.568 8.290 0.003 0.000 0.732 30 I N 2.952 123.515 120.570 -0.011 0.000 2.460 30 I HA 0.612 4.954 4.170 0.036 -0.150 0.298 30 I C -1.359 174.764 176.117 0.010 0.000 0.989 30 I CA -1.209 60.099 61.300 0.014 0.000 1.173 30 I CB 3.007 41.018 38.000 0.018 0.000 1.338 30 I HN -0.130 8.069 8.210 -0.020 0.000 0.456 31 I N 3.578 124.175 120.570 0.044 0.000 2.647 31 I HA 0.278 4.563 4.170 0.021 -0.103 0.295 31 I C -1.809 174.353 176.117 0.075 0.000 1.078 31 I CA -0.892 60.438 61.300 0.051 0.000 1.048 31 I CB 4.105 42.153 38.000 0.081 0.000 1.239 31 I HN -0.065 8.186 8.210 0.069 0.000 0.421 32 V N 4.644 124.589 119.914 0.052 0.000 2.380 32 V HA 0.326 4.510 4.120 0.106 0.000 0.286 32 V C -1.279 174.854 176.094 0.065 0.000 1.015 32 V CA -0.986 61.345 62.300 0.052 0.000 0.834 32 V CB 0.860 32.657 31.823 -0.044 0.000 1.009 32 V HN 0.834 8.942 8.190 0.031 0.100 0.428 33 V N 7.352 127.351 119.914 0.141 0.000 2.769 33 V HA 0.353 4.662 4.120 0.083 -0.140 0.312 33 V C -0.830 175.355 176.094 0.151 0.000 1.058 33 V CA -2.038 60.345 62.300 0.139 0.000 0.952 33 V CB 2.914 34.846 31.823 0.181 0.000 1.019 33 V HN -0.418 7.893 8.190 0.203 0.000 0.445 34 N N 1.882 120.629 118.700 0.079 0.000 2.593 34 N HA 0.528 5.312 4.740 0.073 0.000 0.304 34 N C 1.226 176.717 175.510 -0.032 0.000 1.296 34 N CA -1.364 51.707 53.050 0.035 0.000 0.950 34 N CB 1.179 39.670 38.487 0.007 0.000 1.127 34 N HN -0.266 8.146 8.380 0.053 0.000 0.587 35 T N -3.135 111.365 114.554 -0.091 0.000 3.023 35 T HA -0.091 4.176 4.350 -0.138 0.000 0.266 35 T C 1.016 175.599 174.700 -0.195 0.000 1.093 35 T CA 2.253 64.271 62.100 -0.137 0.000 1.129 35 T CB -0.120 68.694 68.868 -0.090 0.000 0.899 35 T HN 0.033 8.234 8.240 -0.066 0.000 0.491 36 E N 0.934 121.066 120.200 -0.114 0.000 2.122 36 E HA -0.054 4.254 4.350 -0.070 0.000 0.190 36 E C 0.004 176.543 176.600 -0.101 0.000 0.977 36 E CA 0.890 57.240 56.400 -0.084 0.000 0.820 36 E CB 0.198 29.878 29.700 -0.033 0.000 0.770 36 E HN 0.117 8.401 8.360 -0.074 0.032 0.462 37 G N -3.196 105.550 108.800 -0.090 0.000 2.155 37 G HA2 -0.117 3.818 3.960 -0.042 0.000 0.130 37 G HA3 -0.117 3.828 3.960 -0.025 0.000 0.130 37 G C -1.699 173.205 174.900 0.007 0.000 1.027 37 G CA -0.307 44.769 45.100 -0.040 0.000 0.705 37 G HN 0.018 8.264 8.290 -0.074 0.000 0.496 38 I N 0.881 121.453 120.570 0.003 0.000 2.307 38 I HA 0.330 4.509 4.170 0.014 0.000 0.289 38 I C -1.655 174.471 176.117 0.016 0.000 1.021 38 I CA -3.255 58.050 61.300 0.009 0.000 1.224 38 I CB 1.186 39.186 38.000 -0.001 0.000 1.376 38 I HN -0.488 7.716 8.210 -0.010 0.000 0.470 39 P HA 0.107 4.731 4.420 0.038 -0.182 0.259 39 P C -0.102 177.198 177.300 -0.000 0.000 1.635 39 P CA -0.589 62.525 63.100 0.024 0.000 1.199 39 P CB -1.599 30.119 31.700 0.030 0.000 1.850 40 I N -3.724 116.837 120.570 -0.016 0.000 2.248 40 I HA -0.355 3.795 4.170 -0.032 0.000 0.248 40 I C 0.156 176.248 176.117 -0.042 0.000 1.107 40 I CA 1.827 63.103 61.300 -0.040 0.000 1.373 40 I CB -0.055 37.900 38.000 -0.074 0.000 1.055 40 I HN -0.180 8.000 8.210 -0.011 0.024 0.418 41 K N -0.691 119.686 120.400 -0.038 0.000 2.469 41 K HA 0.260 4.559 4.320 -0.034 0.000 0.254 41 K C -1.901 174.688 176.600 -0.018 0.000 0.939 41 K CA -1.328 54.937 56.287 -0.035 0.000 0.812 41 K CB 3.723 36.192 32.500 -0.053 0.000 1.301 41 K HN -0.533 7.681 8.250 -0.030 0.017 0.433 42 S N 2.460 118.147 115.700 -0.022 0.000 2.556 42 S HA 0.395 5.007 4.470 -0.019 -0.154 0.280 42 S C -0.740 173.839 174.600 -0.034 0.000 1.141 42 S CA -0.273 57.913 58.200 -0.024 0.000 0.883 42 S CB 1.378 64.565 63.200 -0.021 0.000 1.103 42 S HN 0.270 8.564 8.310 -0.026 0.000 0.453 43 T N 1.783 116.310 114.554 -0.045 0.000 2.959 43 T HA 0.263 4.590 4.350 -0.039 0.000 0.254 43 T C 0.657 175.317 174.700 -0.067 0.000 1.003 43 T CA 0.037 62.108 62.100 -0.047 0.000 0.950 43 T CB 0.858 69.703 68.868 -0.038 0.000 1.090 43 T HN 0.262 8.472 8.240 -0.050 0.000 0.503 44 M N 1.965 121.504 119.600 -0.101 0.000 1.782 44 M HA -0.083 4.318 4.480 -0.132 0.000 0.199 44 M C 0.143 176.380 176.300 -0.106 0.000 1.314 44 M CA 0.792 56.006 55.300 -0.144 0.000 0.877 44 M CB -0.216 32.221 32.600 -0.271 0.000 1.222 44 M HN -0.573 7.655 8.290 -0.102 0.000 0.419 45 D N -0.680 119.653 120.400 -0.112 0.000 2.377 45 D HA 0.006 4.613 4.640 -0.055 0.000 0.245 45 D C 0.778 177.044 176.300 -0.056 0.000 1.196 45 D CA -0.319 53.639 54.000 -0.070 0.000 0.962 45 D CB 1.911 42.676 40.800 -0.059 0.000 1.127 45 D HN -0.097 8.184 8.370 -0.149 0.000 0.471 46 N N -0.160 118.520 118.700 -0.033 0.000 2.025 46 N HA -0.214 4.515 4.740 -0.019 0.000 0.194 46 N C -0.226 175.277 175.510 -0.010 0.000 1.044 46 N CA 5.561 58.600 53.050 -0.019 0.000 0.851 46 N CB -0.849 37.631 38.487 -0.011 0.000 1.036 46 N HN 0.259 8.622 8.380 -0.029 0.000 0.422 47 P HA 0.024 4.455 4.420 0.018 0.000 0.221 47 P C 0.672 177.984 177.300 0.021 0.000 1.150 47 P CA 2.474 65.580 63.100 0.011 0.000 0.800 47 P CB -0.531 31.175 31.700 0.010 0.000 0.787 48 T N 0.069 114.613 114.554 -0.017 0.000 2.942 48 T HA -0.095 4.280 4.350 0.042 0.000 0.265 48 T C 1.961 176.611 174.700 -0.082 0.000 1.062 48 T CA 4.052 66.118 62.100 -0.056 0.000 1.139 48 T CB -0.640 68.121 68.868 -0.178 0.000 0.883 48 T HN -0.129 7.970 8.240 -0.036 0.119 0.468 49 T N 5.039 119.556 114.554 -0.063 0.000 2.770 49 T HA -0.176 4.134 4.350 -0.067 0.000 0.258 49 T C 1.450 176.191 174.700 0.068 0.000 1.039 49 T CA 5.094 67.180 62.100 -0.024 0.000 1.143 49 T CB -0.291 68.560 68.868 -0.028 0.000 0.866 49 T HN 0.135 8.224 8.240 -0.055 0.118 0.428 50 T N 3.614 118.201 114.554 0.055 0.000 2.665 50 T HA -0.503 3.884 4.350 0.062 0.000 0.268 50 T C 1.570 176.329 174.700 0.097 0.000 1.035 50 T CA 4.586 66.726 62.100 0.066 0.000 1.151 50 T CB -0.555 68.340 68.868 0.045 0.000 0.862 50 T HN -0.480 7.779 8.240 0.031 0.000 0.438 51 Q N 1.421 121.295 119.800 0.123 0.000 2.050 51 Q HA -0.335 4.057 4.340 0.086 0.000 0.202 51 Q C 2.164 178.265 176.000 0.167 0.000 0.980 51 Q CA 3.273 59.158 55.803 0.135 0.000 0.840 51 Q CB -0.317 28.514 28.738 0.154 0.000 0.898 51 Q HN -0.689 7.648 8.270 0.112 0.000 0.424 52 Y N 0.281 120.584 120.300 0.005 0.000 2.097 52 Y HA -0.429 4.113 4.550 -0.013 0.000 0.282 52 Y C 2.216 178.130 175.900 0.022 0.000 1.152 52 Y CA 2.969 61.070 58.100 0.002 0.000 1.136 52 Y CB -0.472 37.989 38.460 0.002 0.000 0.975 52 Y HN -0.539 8.021 8.280 0.467 0.000 0.498 53 A N -4.033 118.910 122.820 0.204 0.000 2.121 53 A HA -0.382 4.029 4.320 0.152 0.000 0.218 53 A C 1.758 179.412 177.584 0.116 0.000 1.154 53 A CA 2.619 54.742 52.037 0.143 0.000 0.679 53 A CB -1.214 17.855 19.000 0.115 0.000 0.795 53 A HN 0.618 8.900 8.150 0.220 0.000 0.458 54 S N -0.460 115.299 115.700 0.100 0.000 2.348 54 S HA -0.217 4.307 4.470 0.091 0.000 0.219 54 S C 1.941 176.583 174.600 0.071 0.000 1.033 54 S CA 3.492 61.741 58.200 0.082 0.000 0.974 54 S CB 0.209 63.448 63.200 0.064 0.000 0.868 54 S HN -0.520 7.682 8.310 0.110 0.174 0.459 55 L N -0.989 120.252 121.223 0.031 0.000 2.395 55 L HA -0.022 4.331 4.340 0.020 0.000 0.218 55 L C 1.420 178.306 176.870 0.027 0.000 1.130 55 L CA 2.296 57.137 54.840 0.003 0.000 0.826 55 L CB -0.246 41.770 42.059 -0.073 0.000 0.941 55 L HN -0.068 8.174 8.230 0.021 0.000 0.451 56 M N 0.321 119.948 119.600 0.046 0.000 2.180 56 M HA -0.514 3.990 4.480 0.041 0.000 0.260 56 M C 1.801 178.149 176.300 0.079 0.000 1.071 56 M CA 3.184 58.524 55.300 0.067 0.000 1.096 56 M CB -1.523 31.138 32.600 0.102 0.000 1.276 56 M HN -0.148 8.032 8.290 0.054 0.143 0.426 57 H N -1.642 117.424 119.070 -0.008 0.000 2.426 57 H HA -0.337 4.138 4.556 -0.135 0.000 0.298 57 H C 2.541 177.850 175.328 -0.033 0.000 1.107 57 H CA 2.783 58.815 56.048 -0.028 0.000 1.298 57 H CB 0.104 29.909 29.762 0.070 0.000 1.377 57 H HN -0.371 8.046 8.280 0.228 0.000 0.519 58 S N -2.125 113.585 115.700 0.016 0.000 2.423 58 S HA -0.289 4.109 4.470 -0.121 0.000 0.231 58 S C 1.591 176.193 174.600 0.003 0.000 1.014 58 S CA 2.655 60.834 58.200 -0.036 0.000 0.965 58 S CB -0.069 63.138 63.200 0.012 0.000 0.785 58 S HN -0.355 7.910 8.310 0.092 0.100 0.495 59 F N 3.502 123.366 119.950 -0.144 0.000 2.074 59 F HA -0.257 4.201 4.527 -0.115 0.000 0.293 59 F C 0.886 176.583 175.800 -0.172 0.000 1.116 59 F CA 2.765 60.677 58.000 -0.146 0.000 1.212 59 F CB 0.111 39.022 39.000 -0.149 0.000 0.998 59 F HN -0.280 7.935 8.300 0.138 0.167 0.471 60 I N -1.485 118.845 120.570 -0.400 0.000 2.226 60 I HA -0.439 3.342 4.170 -0.648 0.000 0.245 60 I C 2.182 178.104 176.117 -0.326 0.000 1.100 60 I CA 2.748 63.749 61.300 -0.499 0.000 1.374 60 I CB -1.361 36.287 38.000 -0.588 0.000 1.057 60 I HN -0.572 7.489 8.210 -0.247 0.000 0.413 61 L N -2.002 119.055 121.223 -0.277 0.000 2.191 61 L HA -0.330 3.901 4.340 -0.181 0.000 0.212 61 L C 2.132 178.901 176.870 -0.167 0.000 1.103 61 L CA 3.204 57.912 54.840 -0.221 0.000 0.769 61 L CB -0.850 41.038 42.059 -0.285 0.000 0.908 61 L HN -0.237 7.806 8.230 -0.296 0.009 0.438 62 K N -0.435 119.862 120.400 -0.172 0.000 2.021 62 K HA -0.241 4.025 4.320 -0.090 0.000 0.205 62 K C 1.898 178.408 176.600 -0.149 0.000 1.047 62 K CA 2.523 58.737 56.287 -0.122 0.000 0.943 62 K CB -0.238 32.226 32.500 -0.060 0.000 0.725 62 K HN -0.676 7.302 8.250 -0.198 0.153 0.439 63 A N -0.442 122.225 122.820 -0.255 0.000 1.873 63 A HA -0.117 4.105 4.320 -0.164 0.000 0.215 63 A C 1.901 179.387 177.584 -0.163 0.000 1.186 63 A CA 2.791 54.687 52.037 -0.236 0.000 0.616 63 A CB -0.552 18.215 19.000 -0.389 0.000 0.823 63 A HN -0.237 7.688 8.150 -0.374 0.000 0.442 64 R N -2.338 118.060 120.500 -0.170 0.000 2.139 64 R HA -0.329 3.959 4.340 -0.087 0.000 0.243 64 R C 2.279 178.535 176.300 -0.074 0.000 1.145 64 R CA 3.370 59.408 56.100 -0.103 0.000 0.976 64 R CB -0.299 29.950 30.300 -0.085 0.000 0.866 64 R HN 0.438 8.466 8.270 -0.227 0.106 0.449 65 S N -4.313 111.338 115.700 -0.082 0.000 2.436 65 S HA -0.103 4.338 4.470 -0.047 0.000 0.228 65 S C 0.700 175.271 174.600 -0.048 0.000 1.014 65 S CA 2.383 60.548 58.200 -0.058 0.000 0.950 65 S CB 0.000 63.165 63.200 -0.059 0.000 0.784 65 S HN -0.437 7.679 8.310 -0.105 0.130 0.504 66 T N 2.079 116.598 114.554 -0.057 0.000 2.894 66 T HA -0.079 4.250 4.350 -0.035 0.000 0.258 66 T C 1.974 176.651 174.700 -0.038 0.000 1.043 66 T CA 3.210 65.284 62.100 -0.044 0.000 1.141 66 T CB 0.300 69.141 68.868 -0.046 0.000 0.873 66 T HN -0.544 7.501 8.240 -0.075 0.151 0.449 67 V N 2.132 122.018 119.914 -0.045 0.000 2.453 67 V HA -0.516 3.586 4.120 -0.030 0.000 0.252 67 V C 1.226 177.304 176.094 -0.025 0.000 1.068 67 V CA 4.221 66.501 62.300 -0.035 0.000 1.070 67 V CB -0.926 30.874 31.823 -0.038 0.000 0.664 67 V HN 0.603 8.757 8.190 -0.061 0.000 0.461 68 R N -3.147 117.337 120.500 -0.026 0.000 2.159 68 R HA -0.291 4.039 4.340 -0.017 0.000 0.237 68 R C 1.308 177.598 176.300 -0.016 0.000 1.131 68 R CA 2.583 58.671 56.100 -0.020 0.000 0.982 68 R CB -0.656 29.631 30.300 -0.020 0.000 0.868 68 R HN -0.773 7.451 8.270 -0.033 0.026 0.453 69 D N -2.828 117.562 120.400 -0.017 0.000 2.194 69 D HA -0.074 4.558 4.640 -0.012 0.000 0.204 69 D C 2.011 178.304 176.300 -0.012 0.000 0.964 69 D CA 2.465 56.456 54.000 -0.014 0.000 0.846 69 D CB 0.530 41.321 40.800 -0.015 0.000 0.962 69 D HN -0.163 8.028 8.370 -0.021 0.167 0.490 70 I N -1.244 119.318 120.570 -0.013 0.000 2.264 70 I HA -0.390 3.774 4.170 -0.010 0.000 0.248 70 I C 0.568 176.680 176.117 -0.009 0.000 1.111 70 I CA 2.257 63.550 61.300 -0.011 0.000 1.382 70 I CB 0.383 38.376 38.000 -0.012 0.000 1.060 70 I HN -0.533 7.556 8.210 -0.016 0.111 0.418 71 D N -6.194 114.201 120.400 -0.009 0.000 2.798 71 D HA 0.250 4.886 4.640 -0.006 0.000 0.265 71 D C -2.276 174.019 176.300 -0.007 0.000 1.223 71 D CA -1.097 52.899 54.000 -0.007 0.000 0.743 71 D CB 1.435 42.232 40.800 -0.005 0.000 1.276 71 D HN -0.801 7.550 8.370 -0.011 0.012 0.421 72 P HA -0.078 4.338 4.420 -0.006 0.000 0.215 72 P C -0.295 177.002 177.300 -0.005 0.000 1.157 72 P CA 1.303 64.400 63.100 -0.005 0.000 0.859 72 P CB 0.715 32.413 31.700 -0.004 0.000 0.786 73 Q N 0.343 120.140 119.800 -0.004 0.000 2.349 73 Q HA 0.031 4.369 4.340 -0.003 0.000 0.254 73 Q C -0.962 175.037 176.000 -0.002 0.000 0.980 73 Q CA 0.053 55.854 55.803 -0.002 0.000 0.924 73 Q CB 0.048 28.785 28.738 -0.002 0.000 1.209 73 Q HN 0.002 8.270 8.270 -0.003 0.000 0.445 74 N N 3.055 121.754 118.700 -0.002 0.000 3.533 74 N HA 0.136 4.877 4.740 0.002 0.000 0.229 74 N C -2.370 173.140 175.510 0.000 0.000 1.418 74 N CA 0.112 53.162 53.050 -0.001 0.000 0.880 74 N CB 2.546 41.031 38.487 -0.003 0.000 1.415 74 N HN 0.248 8.627 8.380 -0.002 0.000 0.491 75 D N 0.586 120.989 120.400 0.004 0.000 2.521 75 D HA 0.185 4.826 4.640 0.003 0.000 0.195 75 D C -1.422 174.887 176.300 0.015 0.000 1.286 75 D CA -0.325 53.678 54.000 0.006 0.000 0.854 75 D CB 1.645 42.448 40.800 0.006 0.000 1.723 75 D HN -0.037 8.336 8.370 0.006 0.000 0.550 76 L N 3.615 124.846 121.223 0.012 0.000 2.485 76 L HA 0.095 4.455 4.340 0.033 0.000 0.275 76 L C -0.045 176.852 176.870 0.045 0.000 1.207 76 L CA 1.577 56.431 54.840 0.025 0.000 0.855 76 L CB 1.002 43.059 42.059 -0.004 0.000 1.114 76 L HN 0.185 8.417 8.230 0.002 0.000 0.485 77 T N 1.220 115.821 114.554 0.080 0.000 3.403 77 T HA 0.056 4.428 4.350 0.037 0.000 0.308 77 T C -1.879 172.895 174.700 0.124 0.000 0.952 77 T CA -0.188 61.956 62.100 0.074 0.000 0.970 77 T CB 0.305 69.214 68.868 0.068 0.000 1.189 77 T HN -0.141 8.162 8.240 0.105 0.000 0.528 78 F N 0.418 120.384 119.950 0.028 0.000 2.656 78 F HA 0.055 4.616 4.527 0.057 0.000 0.326 78 F C -2.509 173.314 175.800 0.038 0.000 1.109 78 F CA -0.013 58.011 58.000 0.040 0.000 1.086 78 F CB 2.565 41.585 39.000 0.033 0.000 1.324 78 F HN -0.778 7.630 8.300 0.181 0.000 0.511 79 L N 7.185 128.669 121.223 0.434 0.000 2.427 79 L HA 0.315 4.811 4.340 0.260 0.000 0.264 79 L C -2.168 174.934 176.870 0.387 0.000 0.989 79 L CA -0.379 54.657 54.840 0.327 0.000 0.865 79 L CB 3.121 45.308 42.059 0.214 0.000 1.209 79 L HN 0.581 9.025 8.230 0.358 0.000 0.430 80 R N 4.398 125.083 120.500 0.309 0.000 2.514 80 R HA 0.413 5.028 4.340 0.239 -0.131 0.301 80 R C -0.782 175.601 176.300 0.139 0.000 0.962 80 R CA -0.765 55.467 56.100 0.220 0.000 0.882 80 R CB 2.223 32.613 30.300 0.149 0.000 1.143 80 R HN 0.239 8.657 8.270 0.246 0.000 0.452 81 I N 4.594 125.215 120.570 0.085 0.000 2.517 81 I HA 0.071 4.268 4.170 0.045 0.000 0.280 81 I C -1.460 174.659 176.117 0.004 0.000 1.061 81 I CA -0.339 60.979 61.300 0.030 0.000 1.091 81 I CB 2.200 40.177 38.000 -0.039 0.000 1.205 81 I HN 0.112 8.371 8.210 0.082 0.000 0.459 82 R N 6.370 126.876 120.500 0.010 0.000 2.351 82 R HA -0.055 4.328 4.340 0.010 -0.037 0.318 82 R C -0.758 175.539 176.300 -0.006 0.000 1.055 82 R CA 0.496 56.599 56.100 0.005 0.000 0.968 82 R CB 0.250 30.554 30.300 0.006 0.000 0.974 82 R HN 0.334 8.614 8.270 0.016 0.000 0.439 83 S N 7.004 122.698 115.700 -0.009 0.000 2.748 83 S HA 0.282 4.741 4.470 -0.019 0.000 0.299 83 S C -0.829 173.768 174.600 -0.006 0.000 1.119 83 S CA -1.112 57.078 58.200 -0.015 0.000 0.997 83 S CB 1.679 64.863 63.200 -0.026 0.000 1.223 83 S HN -0.131 8.177 8.310 -0.003 0.000 0.541 84 K N -0.903 119.493 120.400 -0.006 0.000 2.284 84 K HA 0.029 4.349 4.320 -0.000 0.000 0.198 84 K C 0.803 177.405 176.600 0.004 0.000 1.048 84 K CA 1.024 57.310 56.287 -0.001 0.000 0.987 84 K CB 0.367 32.865 32.500 -0.003 0.000 0.800 84 K HN 0.131 8.374 8.250 -0.011 0.000 0.486 85 K N -1.597 118.806 120.400 0.006 0.000 2.211 85 K HA -0.002 4.325 4.320 0.012 0.000 0.201 85 K C -0.560 176.052 176.600 0.020 0.000 1.052 85 K CA 0.730 57.026 56.287 0.014 0.000 0.973 85 K CB 0.667 33.179 32.500 0.020 0.000 0.766 85 K HN 0.153 8.404 8.250 0.001 0.000 0.466 86 N N -6.165 112.547 118.700 0.020 0.000 3.533 86 N HA -0.057 4.697 4.740 0.023 0.000 0.229 86 N C -3.002 172.522 175.510 0.024 0.000 1.418 86 N CA -0.243 52.823 53.050 0.027 0.000 0.880 86 N CB 1.026 39.538 38.487 0.040 0.000 1.415 86 N HN -0.749 7.639 8.380 0.013 0.000 0.491 87 E N -0.208 120.011 120.200 0.031 0.000 2.146 87 E HA 0.380 4.743 4.350 0.020 0.000 0.282 87 E C -1.205 175.423 176.600 0.048 0.000 0.989 87 E CA -1.237 55.183 56.400 0.034 0.000 0.799 87 E CB 1.995 31.719 29.700 0.040 0.000 1.088 87 E HN 0.010 8.391 8.360 0.035 0.000 0.397 88 I N 7.088 127.679 120.570 0.034 0.000 2.354 88 I HA 0.239 4.596 4.170 0.072 -0.145 0.286 88 I C -1.113 175.046 176.117 0.071 0.000 1.007 88 I CA -1.268 60.058 61.300 0.043 0.000 1.167 88 I CB 0.842 38.832 38.000 -0.017 0.000 1.320 88 I HN -0.334 7.882 8.210 0.011 0.000 0.458 89 M N 7.947 127.616 119.600 0.117 0.000 2.268 89 M HA 0.753 5.514 4.480 0.214 -0.153 0.344 89 M C -1.742 174.641 176.300 0.138 0.000 1.106 89 M CA -1.258 54.150 55.300 0.179 0.000 1.010 89 M CB 2.095 34.843 32.600 0.247 0.000 1.649 89 M HN 0.042 8.397 8.290 0.108 0.000 0.443 90 V N 2.953 122.961 119.914 0.157 0.000 2.888 90 V HA 0.937 5.320 4.120 0.090 -0.209 0.309 90 V C -1.825 174.310 176.094 0.068 0.000 1.114 90 V CA -1.360 61.012 62.300 0.121 0.000 0.940 90 V CB 4.430 36.355 31.823 0.170 0.000 1.021 90 V HN 0.848 9.060 8.190 0.226 0.113 0.426 91 A N 3.192 126.032 122.820 0.033 0.000 2.587 91 A HA 0.637 4.980 4.320 0.038 0.000 0.293 91 A C -3.597 174.082 177.584 0.158 0.000 1.087 91 A CA -2.749 49.286 52.037 -0.003 0.000 0.692 91 A CB 2.164 20.989 19.000 -0.291 0.000 1.291 91 A HN -0.030 8.165 8.150 0.075 0.000 0.407 92 P HA 0.028 4.555 4.420 0.179 0.000 0.271 92 P C -1.690 175.511 177.300 -0.165 0.000 1.220 92 P CA -0.390 62.769 63.100 0.099 0.000 0.768 92 P CB 0.383 32.148 31.700 0.108 0.000 0.848 93 D N 3.432 123.587 120.400 -0.408 0.000 2.627 93 D HA 0.170 4.578 4.640 -0.385 0.000 0.259 93 D C 1.282 177.223 176.300 -0.598 0.000 1.164 93 D CA -2.390 51.260 54.000 -0.583 0.000 1.087 93 D CB 3.421 43.573 40.800 -1.080 0.000 1.217 93 D HN -0.186 7.846 8.370 -0.564 0.000 0.630 94 K N -1.446 118.567 120.400 -0.646 0.000 2.020 94 K HA -0.210 3.962 4.320 -0.246 0.000 0.212 94 K C 0.157 176.558 176.600 -0.332 0.000 1.050 94 K CA 2.299 58.367 56.287 -0.365 0.000 0.929 94 K CB 0.149 32.532 32.500 -0.194 0.000 0.714 94 K HN 0.048 7.833 8.250 -0.776 0.000 0.443 95 D N -8.784 111.363 120.400 -0.421 0.000 2.640 95 D HA 0.022 4.503 4.640 -0.265 0.000 0.282 95 D C -2.463 173.730 176.300 -0.178 0.000 1.558 95 D CA -0.258 53.610 54.000 -0.220 0.000 0.820 95 D CB 0.929 41.709 40.800 -0.034 0.000 1.243 95 D HN -0.206 7.700 8.370 -0.773 0.000 0.456 96 Y N -6.349 113.762 120.300 -0.314 0.000 2.677 96 Y HA 0.271 4.668 4.550 -0.323 -0.040 0.334 96 Y C -2.821 172.832 175.900 -0.411 0.000 1.154 96 Y CA -1.978 55.939 58.100 -0.305 0.000 1.070 96 Y CB 1.946 40.331 38.460 -0.124 0.000 1.294 96 Y HN -0.825 6.849 8.280 -1.009 0.000 0.475 97 F N -1.057 119.003 119.950 0.183 0.000 2.382 97 F HA 0.414 5.093 4.527 0.029 -0.134 0.361 97 F C -0.617 175.279 175.800 0.160 0.000 1.109 97 F CA -1.672 56.394 58.000 0.110 0.000 1.031 97 F CB 1.279 40.341 39.000 0.104 0.000 1.234 97 F HN 0.728 9.081 8.300 0.276 0.112 0.445 98 L N 4.407 125.819 121.223 0.314 0.000 2.380 98 L HA 0.146 4.628 4.340 0.237 0.000 0.273 98 L C -1.782 175.193 176.870 0.175 0.000 1.138 98 L CA 0.307 55.284 54.840 0.229 0.000 0.832 98 L CB 1.607 43.770 42.059 0.173 0.000 1.124 98 L HN -0.228 8.147 8.230 0.242 0.000 0.454 99 I N 4.794 125.453 120.570 0.149 0.000 2.468 99 I HA 0.459 4.902 4.170 0.125 -0.198 0.284 99 I C -1.472 174.709 176.117 0.107 0.000 1.038 99 I CA -0.878 60.502 61.300 0.132 0.000 1.083 99 I CB 2.269 40.364 38.000 0.157 0.000 1.223 99 I HN -0.159 8.135 8.210 0.141 0.000 0.443 100 V N 8.153 128.124 119.914 0.095 0.000 2.328 100 V HA 0.237 4.399 4.120 0.070 0.000 0.278 100 V C -1.684 174.461 176.094 0.085 0.000 1.021 100 V CA -1.095 61.253 62.300 0.080 0.000 0.838 100 V CB 0.685 32.552 31.823 0.073 0.000 0.999 100 V HN 0.373 8.620 8.190 0.096 0.000 0.447 101 I N 8.693 129.310 120.570 0.079 0.000 2.354 101 I HA 0.555 4.959 4.170 0.086 -0.183 0.292 101 I C -1.224 174.926 176.117 0.055 0.000 0.989 101 I CA -0.986 60.362 61.300 0.080 0.000 1.188 101 I CB 1.317 39.381 38.000 0.106 0.000 1.342 101 I HN -0.217 8.033 8.210 0.067 0.000 0.457 102 Q N 4.508 124.339 119.800 0.052 0.000 2.841 102 Q HA 0.453 4.998 4.340 0.032 -0.186 0.309 102 Q C -1.852 174.169 176.000 0.036 0.000 0.868 102 Q CA -1.625 54.201 55.803 0.039 0.000 0.760 102 Q CB 2.685 31.446 28.738 0.038 0.000 1.454 102 Q HN 0.148 8.453 8.270 0.058 0.000 0.449 103 N N 1.036 119.753 118.700 0.028 0.000 2.273 103 N HA -0.052 4.701 4.740 0.022 0.000 0.227 103 N C -1.331 174.194 175.510 0.026 0.000 1.292 103 N CA 0.792 53.856 53.050 0.024 0.000 0.875 103 N CB -0.268 38.230 38.487 0.019 0.000 1.105 103 N HN -0.258 8.137 8.380 0.025 0.000 0.434 104 P HA 0.020 4.455 4.420 0.024 0.000 0.271 104 P C -0.572 176.739 177.300 0.019 0.000 1.218 104 P CA 0.149 63.261 63.100 0.020 0.000 0.780 104 P CB 0.672 32.380 31.700 0.014 0.000 0.901 105 T N -1.931 112.634 114.554 0.019 0.000 2.999 105 T HA 0.049 4.408 4.350 0.016 0.000 0.247 105 T C 0.603 175.309 174.700 0.009 0.000 1.012 105 T CA 0.262 62.372 62.100 0.016 0.000 1.048 105 T CB 1.112 69.993 68.868 0.022 0.000 1.020 105 T HN 0.063 8.479 8.240 0.020 -0.164 0.478 106 E N 0.000 120.204 120.200 0.006 0.000 2.725 106 E HA 0.000 4.350 4.350 0.001 0.000 0.291 106 E CA 0.000 56.400 56.400 0.000 0.000 0.976 106 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 106 E HN 0.000 8.365 8.360 0.009 0.000 0.440