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 2h2m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAGELEGGK PLSGLLNALA QDTFHGYPGI TEELLRSQLY PEVPPEEFRP DATA SEQUENCE FLAKMRGILK SIASADMDFN QLEAFLTAQT KKQGGITSDQ AAVISKFWKS DATA SEQUENCE HKTKIRES 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 4.488 4.480 0.013 0.000 0.227 1 M C 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 A N -0.387 122.449 122.820 0.025 0.000 2.345 2 A HA 0.690 5.029 4.320 0.031 0.000 0.225 2 A C 0.267 177.881 177.584 0.050 0.000 1.243 2 A CA 1.331 53.387 52.037 0.032 0.000 0.875 2 A CB 0.248 19.263 19.000 0.024 0.000 0.929 2 A HN 0.193 8.354 8.150 0.019 0.000 0.502 3 A N -2.134 120.725 122.820 0.064 0.000 2.736 3 A HA 0.052 4.446 4.320 0.124 0.000 0.222 3 A C -0.091 177.590 177.584 0.161 0.000 1.267 3 A CA 0.088 52.191 52.037 0.110 0.000 1.026 3 A CB 0.891 19.944 19.000 0.089 0.000 1.281 3 A HN -0.292 7.813 8.150 0.050 0.074 0.577 4 G N -0.874 107.985 108.800 0.099 0.000 4.232 4 G HA2 0.123 4.128 3.960 0.075 0.000 0.304 4 G HA3 0.123 4.088 3.960 0.008 0.000 0.304 4 G C -1.299 173.683 174.900 0.137 0.000 1.295 4 G CA 0.193 45.343 45.100 0.083 0.000 1.398 4 G HN -0.133 8.196 8.290 0.065 0.000 0.571 5 E N 1.715 122.065 120.200 0.249 0.000 2.370 5 E HA -0.021 4.411 4.350 0.137 0.000 0.195 5 E C -1.378 175.292 176.600 0.116 0.000 1.001 5 E CA -0.100 56.393 56.400 0.155 0.000 1.531 5 E CB 1.722 31.468 29.700 0.077 0.000 2.982 5 E HN -0.583 7.969 8.360 0.396 0.046 1.057 6 L N 0.320 121.594 121.223 0.086 0.000 3.162 6 L HA -0.387 3.932 4.340 -0.300 -0.159 0.673 6 L C -0.857 175.949 176.870 -0.108 0.000 1.045 6 L CA 0.861 55.565 54.840 -0.227 0.000 1.297 6 L CB -1.070 40.637 42.059 -0.587 0.000 1.732 6 L HN 0.033 8.396 8.230 0.222 0.000 0.855 7 E N -2.538 117.634 120.200 -0.047 0.000 3.871 7 E HA -0.440 3.909 4.350 -0.001 0.000 0.251 7 E C -0.136 176.461 176.600 -0.005 0.000 1.260 7 E CA 2.337 58.729 56.400 -0.013 0.000 2.039 7 E CB -0.819 28.879 29.700 -0.003 0.000 1.794 7 E HN 0.096 8.611 8.360 -0.036 -0.176 0.307 8 G N -3.286 105.508 108.800 -0.011 0.000 2.635 8 G HA2 0.090 4.050 3.960 -0.000 0.000 0.194 8 G HA3 0.090 4.049 3.960 -0.002 0.000 0.194 8 G C -0.806 174.088 174.900 -0.011 0.000 1.198 8 G CA 0.107 45.204 45.100 -0.005 0.000 0.972 8 G HN -0.314 7.956 8.290 -0.018 0.009 0.520 9 G N -1.854 106.941 108.800 -0.009 0.000 2.551 9 G HA2 -0.076 3.873 3.960 -0.019 0.000 0.216 9 G HA3 -0.076 3.874 3.960 -0.016 0.000 0.216 9 G C 0.897 175.790 174.900 -0.011 0.000 1.137 9 G CA 0.930 46.021 45.100 -0.015 0.000 0.798 9 G HN -0.079 8.207 8.290 -0.007 0.000 0.536 10 K N 2.038 122.436 120.400 -0.003 0.000 2.026 10 K HA -0.061 4.259 4.320 0.001 0.000 0.208 10 K C -0.343 176.270 176.600 0.022 0.000 1.048 10 K CA 3.191 59.481 56.287 0.005 0.000 0.929 10 K CB -1.964 30.540 32.500 0.007 0.000 0.713 10 K HN 0.184 8.398 8.250 -0.003 0.034 0.439 11 P HA -0.140 4.375 4.420 0.159 0.000 0.213 11 P C 1.486 178.802 177.300 0.028 0.000 1.170 11 P CA 2.475 65.626 63.100 0.085 0.000 0.889 11 P CB -0.342 31.401 31.700 0.072 0.000 0.782 12 L N -3.073 118.131 121.223 -0.032 0.000 2.137 12 L HA -0.283 4.018 4.340 -0.064 0.000 0.213 12 L C 2.376 179.234 176.870 -0.021 0.000 1.085 12 L CA 2.337 57.152 54.840 -0.042 0.000 0.760 12 L CB -1.651 40.384 42.059 -0.041 0.000 0.893 12 L HN -0.392 7.815 8.230 -0.040 0.000 0.434 13 S N -2.006 113.687 115.700 -0.012 0.000 2.387 13 S HA -0.172 4.278 4.470 -0.034 0.000 0.226 13 S C 0.843 175.450 174.600 0.011 0.000 1.026 13 S CA 2.442 60.634 58.200 -0.013 0.000 0.972 13 S CB -0.089 63.102 63.200 -0.016 0.000 0.814 13 S HN -0.485 7.790 8.310 -0.008 0.030 0.477 14 G N -0.951 107.870 108.800 0.034 0.000 3.707 14 G HA2 0.315 4.297 3.960 0.037 0.000 0.286 14 G HA3 0.315 4.300 3.960 0.042 0.000 0.286 14 G C -0.144 174.813 174.900 0.095 0.000 1.112 14 G CA -0.756 44.374 45.100 0.049 0.000 0.861 14 G HN -0.454 7.762 8.290 0.037 0.096 0.534 15 L N 3.105 124.384 121.223 0.095 0.000 1.973 15 L HA -0.114 4.384 4.340 0.263 0.000 0.208 15 L C 0.827 177.772 176.870 0.124 0.000 1.073 15 L CA 2.882 57.799 54.840 0.128 0.000 0.746 15 L CB -0.303 41.769 42.059 0.021 0.000 0.891 15 L HN -0.856 7.328 8.230 0.056 0.080 0.433 16 L N -4.484 116.798 121.223 0.098 0.000 2.263 16 L HA -0.362 4.043 4.340 0.108 0.000 0.216 16 L C 1.923 178.836 176.870 0.072 0.000 1.111 16 L CA 2.179 57.080 54.840 0.101 0.000 0.773 16 L CB -1.945 40.192 42.059 0.129 0.000 0.906 16 L HN 0.266 8.548 8.230 0.086 0.000 0.439 17 N N -1.946 116.789 118.700 0.058 0.000 2.148 17 N HA -0.163 4.576 4.740 -0.002 0.000 0.186 17 N C 2.002 177.518 175.510 0.010 0.000 1.031 17 N CA 3.079 56.139 53.050 0.017 0.000 0.848 17 N CB 0.252 38.742 38.487 0.005 0.000 1.005 17 N HN -0.587 7.679 8.380 0.070 0.156 0.427 18 A N 0.976 123.818 122.820 0.037 0.000 1.877 18 A HA -0.240 4.052 4.320 -0.046 0.000 0.216 18 A C 1.365 178.961 177.584 0.019 0.000 1.186 18 A CA 2.410 54.449 52.037 0.002 0.000 0.620 18 A CB -0.250 18.745 19.000 -0.009 0.000 0.822 18 A HN -0.285 7.909 8.150 0.072 0.000 0.443 19 L N -4.736 116.541 121.223 0.090 0.000 2.357 19 L HA -0.350 4.038 4.340 0.080 0.000 0.220 19 L C 0.238 177.133 176.870 0.043 0.000 1.123 19 L CA 1.224 56.116 54.840 0.086 0.000 0.782 19 L CB -0.450 41.684 42.059 0.125 0.000 0.910 19 L HN -0.202 8.108 8.230 0.133 0.000 0.442 20 A N -2.892 119.943 122.820 0.024 0.000 2.594 20 A HA -0.252 4.086 4.320 0.030 0.000 0.291 20 A C -0.326 177.264 177.584 0.010 0.000 1.374 20 A CA 0.704 52.750 52.037 0.016 0.000 1.025 20 A CB -0.917 18.078 19.000 -0.009 0.000 1.072 20 A HN -0.690 7.282 8.150 0.021 0.190 0.555 21 Q N 2.025 121.835 119.800 0.018 0.000 2.387 21 Q HA -0.058 4.277 4.340 -0.008 0.000 0.212 21 Q C -0.145 175.863 176.000 0.014 0.000 0.925 21 Q CA 1.238 57.045 55.803 0.005 0.000 0.901 21 Q CB 1.391 30.130 28.738 0.001 0.000 1.020 21 Q HN -0.228 8.060 8.270 0.030 0.000 0.545 22 D N -1.963 118.452 120.400 0.026 0.000 2.438 22 D HA 0.185 4.827 4.640 0.004 0.000 0.257 22 D C -0.242 176.089 176.300 0.052 0.000 1.148 22 D CA -0.653 53.360 54.000 0.022 0.000 0.902 22 D CB 0.143 40.952 40.800 0.014 0.000 1.062 22 D HN -0.049 8.341 8.370 0.033 0.000 0.518 23 T N -2.409 112.192 114.554 0.079 0.000 2.866 23 T HA 0.003 4.432 4.350 0.131 0.000 0.250 23 T C -0.013 174.833 174.700 0.244 0.000 1.033 23 T CA 1.811 64.004 62.100 0.156 0.000 1.145 23 T CB 0.510 69.531 68.868 0.255 0.000 0.866 23 T HN 0.169 8.440 8.240 0.053 0.000 0.434 24 F N -0.358 119.590 119.950 -0.003 0.000 2.531 24 F HA 0.181 4.737 4.527 0.047 0.000 0.410 24 F C -1.064 174.783 175.800 0.079 0.000 0.829 24 F CA 0.311 58.342 58.000 0.052 0.000 0.913 24 F CB 1.262 40.338 39.000 0.128 0.000 1.106 24 F HN -0.426 7.921 8.300 0.077 0.000 0.594 25 H N -4.222 114.857 119.070 0.014 0.000 3.640 25 H HA 0.246 4.713 4.556 -0.149 0.000 0.240 25 H C 0.589 175.875 175.328 -0.070 0.000 1.003 25 H CA 0.162 56.161 56.048 -0.081 0.000 1.082 25 H CB 1.713 31.455 29.762 -0.035 0.000 1.327 25 H HN -0.393 7.762 8.280 -0.208 0.000 0.692 26 G N 0.614 109.034 108.800 -0.634 0.000 3.448 26 G HA2 -0.329 3.527 3.960 -0.173 0.000 0.685 26 G HA3 -0.329 3.540 3.960 -0.152 0.000 0.685 26 G C -1.468 173.196 174.900 -0.393 0.000 1.151 26 G CA -0.292 44.609 45.100 -0.331 0.000 1.023 26 G HN -0.511 7.181 8.290 -0.996 0.000 0.499 27 Y N 2.910 123.067 120.300 -0.239 0.000 2.336 27 Y HA -0.036 4.498 4.550 -0.027 0.000 0.331 27 Y C -1.020 174.862 175.900 -0.030 0.000 1.211 27 Y CA -2.740 55.304 58.100 -0.092 0.000 1.346 27 Y CB 0.591 39.010 38.460 -0.068 0.000 1.271 27 Y HN -0.029 8.341 8.280 0.149 0.000 0.538 28 P HA -0.034 4.420 4.420 0.058 0.000 0.234 28 P C -0.243 177.100 177.300 0.071 0.000 1.167 28 P CA 0.334 63.486 63.100 0.086 0.000 0.763 28 P CB 0.670 32.418 31.700 0.079 0.000 0.835 29 G N -2.103 106.754 108.800 0.095 0.000 2.615 29 G HA2 -0.086 3.889 3.960 0.024 0.000 0.213 29 G HA3 -0.086 3.892 3.960 0.030 0.000 0.213 29 G C -0.317 174.588 174.900 0.009 0.000 1.215 29 G CA -0.271 44.853 45.100 0.039 0.000 0.843 29 G HN -0.437 7.873 8.290 0.166 0.080 0.571 30 I N 1.355 121.931 120.570 0.010 0.000 2.575 30 I HA -0.012 4.131 4.170 -0.045 0.000 0.285 30 I C -1.655 174.456 176.117 -0.010 0.000 1.085 30 I CA 0.486 61.774 61.300 -0.021 0.000 1.403 30 I CB 1.053 39.030 38.000 -0.038 0.000 1.409 30 I HN -0.333 7.899 8.210 0.036 0.000 0.557 31 T N 4.295 118.824 114.554 -0.042 0.000 2.883 31 T HA 0.252 4.585 4.350 -0.029 0.000 0.301 31 T C -0.237 174.416 174.700 -0.079 0.000 1.158 31 T CA -2.102 59.971 62.100 -0.046 0.000 1.007 31 T CB 3.446 72.288 68.868 -0.043 0.000 1.186 31 T HN -0.450 7.753 8.240 -0.062 0.000 0.499 32 E N 3.121 123.273 120.200 -0.080 0.000 2.070 32 E HA -0.466 3.804 4.350 -0.134 0.000 0.197 32 E C 1.609 178.101 176.600 -0.181 0.000 1.004 32 E CA 4.232 60.556 56.400 -0.127 0.000 0.805 32 E CB -0.284 29.355 29.700 -0.101 0.000 0.744 32 E HN 0.613 8.938 8.360 -0.058 0.000 0.451 33 E N -3.002 117.117 120.200 -0.135 0.000 2.427 33 E HA -0.142 4.104 4.350 -0.174 0.000 0.196 33 E C 1.804 178.318 176.600 -0.143 0.000 1.028 33 E CA 1.439 57.756 56.400 -0.137 0.000 0.864 33 E CB -0.564 29.085 29.700 -0.085 0.000 0.813 33 E HN 0.241 8.542 8.360 -0.099 0.000 0.514 34 L N -0.126 121.015 121.223 -0.136 0.000 2.249 34 L HA -0.033 4.229 4.340 -0.131 0.000 0.207 34 L C 1.331 178.080 176.870 -0.203 0.000 1.090 34 L CA 2.217 56.974 54.840 -0.139 0.000 0.802 34 L CB -0.349 41.651 42.059 -0.098 0.000 0.947 34 L HN -0.810 7.141 8.230 -0.122 0.206 0.453 35 L N -4.025 117.068 121.223 -0.217 0.000 2.043 35 L HA -0.380 3.824 4.340 -0.227 0.000 0.212 35 L C 1.807 178.318 176.870 -0.597 0.000 1.075 35 L CA 3.723 58.397 54.840 -0.277 0.000 0.752 35 L CB -1.265 40.695 42.059 -0.165 0.000 0.891 35 L HN 0.241 8.360 8.230 -0.185 0.000 0.432 36 R N -1.397 118.761 120.500 -0.571 0.000 2.062 36 R HA -0.281 2.965 4.340 -1.824 0.000 0.231 36 R C 2.709 178.652 176.300 -0.596 0.000 1.136 36 R CA 2.846 58.467 56.100 -0.797 0.000 0.948 36 R CB -0.568 29.571 30.300 -0.267 0.000 0.845 36 R HN -0.140 7.902 8.270 -0.370 0.006 0.430 37 S N -1.296 114.207 115.700 -0.327 0.000 2.469 37 S HA -0.280 4.084 4.470 -0.176 0.000 0.238 37 S C 1.614 176.081 174.600 -0.221 0.000 0.998 37 S CA 2.831 60.902 58.200 -0.214 0.000 0.957 37 S CB -0.543 62.573 63.200 -0.141 0.000 0.764 37 S HN -0.359 7.784 8.310 -0.278 0.000 0.514 38 Q N 0.092 119.716 119.800 -0.293 0.000 2.050 38 Q HA -0.186 4.062 4.340 -0.153 0.000 0.202 38 Q C 0.783 176.667 176.000 -0.194 0.000 0.980 38 Q CA 2.508 58.178 55.803 -0.222 0.000 0.840 38 Q CB 0.419 29.024 28.738 -0.221 0.000 0.898 38 Q HN -0.062 7.813 8.270 -0.372 0.171 0.424 39 L N -7.030 114.018 121.223 -0.291 0.000 2.815 39 L HA 0.027 4.334 4.340 -0.055 0.000 0.241 39 L C -0.448 176.416 176.870 -0.011 0.000 1.047 39 L CA 0.482 55.269 54.840 -0.089 0.000 0.939 39 L CB 2.546 44.651 42.059 0.076 0.000 1.490 39 L HN -0.788 7.098 8.230 -0.573 0.000 0.510 40 Y N -5.846 114.409 120.300 -0.075 0.000 2.944 40 Y HA 0.373 4.869 4.550 -0.090 0.000 0.335 40 Y C -1.508 174.351 175.900 -0.068 0.000 1.075 40 Y CA -4.683 53.362 58.100 -0.091 0.000 1.240 40 Y CB -1.403 36.972 38.460 -0.142 0.000 1.167 40 Y HN -0.639 7.045 8.280 -0.993 0.000 0.555 41 P HA -0.061 4.314 4.420 -0.075 0.000 0.241 41 P C -0.357 176.949 177.300 0.011 0.000 1.191 41 P CA 0.760 63.838 63.100 -0.037 0.000 0.771 41 P CB 0.295 31.973 31.700 -0.037 0.000 0.929 42 E N -3.094 117.130 120.200 0.040 0.000 2.112 42 E HA -0.130 4.242 4.350 0.037 0.000 0.190 42 E C -0.318 176.325 176.600 0.072 0.000 0.979 42 E CA 0.784 57.212 56.400 0.046 0.000 0.814 42 E CB -0.508 29.214 29.700 0.037 0.000 0.762 42 E HN 0.212 8.535 8.360 0.052 0.068 0.460 43 V N 2.650 122.629 119.914 0.107 0.000 2.614 43 V HA 0.128 4.331 4.120 0.138 0.000 0.291 43 V C -2.075 174.111 176.094 0.154 0.000 1.049 43 V CA -1.979 60.413 62.300 0.153 0.000 1.038 43 V CB 0.317 32.262 31.823 0.205 0.000 0.980 43 V HN -0.696 7.571 8.190 0.129 0.000 0.481 44 P HA 0.443 4.917 4.420 0.090 0.000 0.282 44 P C -2.498 174.925 177.300 0.205 0.000 1.259 44 P CA -2.741 60.443 63.100 0.140 0.000 0.826 44 P CB -0.057 31.718 31.700 0.126 0.000 1.064 45 P HA -0.026 4.317 4.420 -0.128 0.000 0.269 45 P C -1.555 175.939 177.300 0.324 0.000 1.376 45 P CA 0.598 63.732 63.100 0.058 0.000 0.775 45 P CB -0.048 31.635 31.700 -0.028 0.000 1.345 46 E N -2.248 118.233 120.200 0.467 0.000 2.684 46 E HA -0.011 4.633 4.350 0.490 0.000 0.204 46 E C 0.357 177.079 176.600 0.203 0.000 0.900 46 E CA 1.555 58.181 56.400 0.376 0.000 1.481 46 E CB 0.429 30.237 29.700 0.181 0.000 1.468 46 E HN -0.742 7.689 8.360 0.383 0.159 0.778 47 E N 0.212 120.535 120.200 0.205 0.000 2.368 47 E HA 0.025 4.373 4.350 -0.002 0.000 0.188 47 E C 1.022 177.703 176.600 0.135 0.000 1.061 47 E CA 0.407 56.865 56.400 0.096 0.000 0.933 47 E CB -0.684 29.082 29.700 0.111 0.000 1.091 47 E HN 0.367 8.873 8.360 0.244 0.000 0.458 48 F N -1.782 118.234 119.950 0.111 0.000 2.293 48 F HA -0.036 4.575 4.527 0.140 0.000 0.297 48 F C 0.900 176.774 175.800 0.124 0.000 1.089 48 F CA 0.865 58.942 58.000 0.129 0.000 1.377 48 F CB -0.740 38.345 39.000 0.143 0.000 1.051 48 F HN -0.713 7.738 8.300 0.438 0.112 0.511 49 R N 1.104 121.080 120.500 -0.873 0.000 2.080 49 R HA -0.187 3.889 4.340 -0.440 0.000 0.236 49 R C -0.861 175.335 176.300 -0.172 0.000 1.137 49 R CA 4.071 59.836 56.100 -0.558 0.000 0.943 49 R CB -2.547 27.380 30.300 -0.621 0.000 0.846 49 R HN -0.385 7.057 8.270 -1.381 0.000 0.431 50 P HA -0.246 4.122 4.420 -0.087 0.000 0.216 50 P C 1.803 179.077 177.300 -0.043 0.000 1.150 50 P CA 2.438 65.494 63.100 -0.072 0.000 0.843 50 P CB -0.462 31.202 31.700 -0.061 0.000 0.787 51 F N -2.601 117.312 119.950 -0.062 0.000 2.293 51 F HA -0.102 4.397 4.527 -0.047 0.000 0.297 51 F C 1.278 177.049 175.800 -0.049 0.000 1.089 51 F CA 2.536 60.506 58.000 -0.050 0.000 1.377 51 F CB 0.196 39.166 39.000 -0.050 0.000 1.051 51 F HN -0.891 7.504 8.300 0.187 0.017 0.511 52 L N -3.040 118.286 121.223 0.172 0.000 2.610 52 L HA -0.300 4.122 4.340 0.137 0.000 0.232 52 L C 0.177 177.085 176.870 0.064 0.000 1.149 52 L CA 0.235 55.147 54.840 0.119 0.000 0.872 52 L CB -0.774 41.360 42.059 0.125 0.000 0.992 52 L HN -0.381 7.800 8.230 0.139 0.132 0.447 53 A N -1.700 121.131 122.820 0.018 0.000 2.139 53 A HA -0.289 4.029 4.320 -0.004 0.000 0.221 53 A C 0.876 178.461 177.584 0.002 0.000 1.159 53 A CA 2.704 54.735 52.037 -0.010 0.000 0.662 53 A CB -0.555 18.415 19.000 -0.051 0.000 0.796 53 A HN -0.614 7.335 8.150 0.009 0.206 0.463 54 K N -7.013 113.397 120.400 0.017 0.000 2.438 54 K HA 0.146 4.473 4.320 0.010 0.000 0.206 54 K C -0.387 176.247 176.600 0.058 0.000 1.081 54 K CA -0.094 56.205 56.287 0.020 0.000 1.053 54 K CB 1.042 33.537 32.500 -0.007 0.000 0.908 54 K HN -0.725 7.483 8.250 0.033 0.061 0.556 55 M N -1.760 117.892 119.600 0.086 0.000 2.504 55 M HA 0.115 4.658 4.480 0.105 0.000 0.370 55 M C -0.122 176.253 176.300 0.125 0.000 1.110 55 M CA -0.225 55.137 55.300 0.103 0.000 0.938 55 M CB 2.226 34.878 32.600 0.087 0.000 1.460 55 M HN -0.264 7.885 8.290 0.084 0.191 0.535 56 R N -1.119 119.455 120.500 0.124 0.000 2.175 56 R HA 0.111 4.533 4.340 0.137 0.000 0.202 56 R C 1.039 177.439 176.300 0.167 0.000 1.018 56 R CA 2.420 58.599 56.100 0.132 0.000 1.029 56 R CB -0.203 30.157 30.300 0.100 0.000 0.959 56 R HN -0.063 8.271 8.270 0.106 0.000 0.480 57 G N 0.365 109.293 108.800 0.214 0.000 2.475 57 G HA2 -0.233 3.910 3.960 0.305 0.000 0.220 57 G HA3 -0.233 3.988 3.960 0.436 0.000 0.220 57 G C 0.580 175.734 174.900 0.424 0.000 1.125 57 G CA 2.089 47.409 45.100 0.367 0.000 0.755 57 G HN 0.484 8.879 8.290 0.175 0.000 0.565 58 I N -2.234 118.556 120.570 0.367 0.000 3.030 58 I HA -0.203 4.088 4.170 0.202 0.000 0.270 58 I C 0.885 177.082 176.117 0.132 0.000 1.211 58 I CA 1.322 62.794 61.300 0.286 0.000 1.479 58 I CB -0.079 38.148 38.000 0.378 0.000 1.105 58 I HN -0.502 7.874 8.210 0.317 0.025 0.447 59 L N 1.971 123.274 121.223 0.133 0.000 2.005 59 L HA -0.330 4.069 4.340 0.098 0.000 0.207 59 L C 1.026 177.931 176.870 0.058 0.000 1.072 59 L CA 3.679 58.580 54.840 0.100 0.000 0.744 59 L CB -0.119 42.012 42.059 0.121 0.000 0.895 59 L HN -0.252 7.911 8.230 0.162 0.164 0.433 60 K N -3.012 117.419 120.400 0.052 0.000 2.365 60 K HA -0.190 4.148 4.320 0.029 0.000 0.199 60 K C 2.134 178.710 176.600 -0.040 0.000 1.045 60 K CA 2.176 58.475 56.287 0.021 0.000 0.962 60 K CB -0.967 31.556 32.500 0.038 0.000 0.759 60 K HN -0.434 7.864 8.250 0.080 0.000 0.469 61 S N 0.082 115.720 115.700 -0.104 0.000 2.371 61 S HA -0.196 4.133 4.470 -0.234 0.000 0.221 61 S C 1.810 176.317 174.600 -0.154 0.000 1.036 61 S CA 3.412 61.469 58.200 -0.238 0.000 0.965 61 S CB 0.086 62.955 63.200 -0.552 0.000 0.845 61 S HN -0.620 7.491 8.310 -0.064 0.161 0.475 62 I N 0.956 121.476 120.570 -0.083 0.000 2.400 62 I HA -0.293 3.836 4.170 -0.069 0.000 0.248 62 I C 1.322 177.433 176.117 -0.010 0.000 1.109 62 I CA 3.205 64.480 61.300 -0.041 0.000 1.425 62 I CB 0.163 38.170 38.000 0.012 0.000 1.094 62 I HN -0.146 8.032 8.210 -0.053 0.000 0.425 63 A N 0.063 122.889 122.820 0.010 0.000 1.844 63 A HA -0.144 4.196 4.320 0.032 0.000 0.212 63 A C 1.368 178.968 177.584 0.027 0.000 1.221 63 A CA 2.663 54.717 52.037 0.028 0.000 0.607 63 A CB -0.389 18.635 19.000 0.041 0.000 0.878 63 A HN 0.098 8.256 8.150 0.013 0.000 0.451 64 S N -1.954 113.757 115.700 0.019 0.000 2.428 64 S HA -0.131 4.355 4.470 0.027 0.000 0.230 64 S C 0.691 175.293 174.600 0.003 0.000 1.014 64 S CA 2.431 60.641 58.200 0.017 0.000 0.957 64 S CB 0.306 63.517 63.200 0.018 0.000 0.784 64 S HN -0.490 7.831 8.310 0.018 0.000 0.499 65 A N -1.271 121.536 122.820 -0.021 0.000 2.026 65 A HA 0.142 4.449 4.320 -0.021 0.000 0.201 65 A C -1.070 176.492 177.584 -0.038 0.000 1.318 65 A CA -0.218 51.796 52.037 -0.038 0.000 0.857 65 A CB 1.480 20.433 19.000 -0.078 0.000 0.939 65 A HN -0.670 7.433 8.150 -0.029 0.029 0.476 66 D N -1.850 118.525 120.400 -0.042 0.000 4.478 66 D HA -0.332 4.407 4.640 -0.033 -0.119 0.238 66 D C -1.477 174.785 176.300 -0.064 0.000 1.056 66 D CA 1.182 55.161 54.000 -0.035 0.000 1.245 66 D CB -0.610 40.190 40.800 0.000 0.000 0.794 66 D HN -0.233 7.942 8.370 -0.045 0.168 0.394 67 M N 3.117 122.659 119.600 -0.097 0.000 2.849 67 M HA 0.232 4.640 4.480 -0.119 0.000 0.299 67 M C -1.580 174.658 176.300 -0.105 0.000 1.223 67 M CA -1.561 53.661 55.300 -0.130 0.000 0.856 67 M CB 2.298 34.777 32.600 -0.201 0.000 1.680 67 M HN -0.106 8.125 8.290 -0.099 0.000 0.506 68 D N -2.818 117.489 120.400 -0.154 0.000 2.712 68 D HA 0.130 4.779 4.640 0.016 0.000 0.252 68 D C -0.372 175.784 176.300 -0.239 0.000 1.123 68 D CA -0.980 52.948 54.000 -0.119 0.000 1.109 68 D CB 2.477 43.169 40.800 -0.179 0.000 1.313 68 D HN 0.036 8.443 8.370 -0.205 -0.160 0.629 69 F N -2.598 117.148 119.950 -0.339 0.000 2.440 69 F HA -0.014 3.677 4.527 -1.393 0.000 0.323 69 F C 0.315 175.633 175.800 -0.803 0.000 1.192 69 F CA -0.165 57.282 58.000 -0.923 0.000 1.252 69 F CB 0.571 39.016 39.000 -0.925 0.000 1.214 69 F HN -0.193 8.206 8.300 0.164 0.000 0.578 70 N N -1.010 117.111 118.700 -0.966 0.000 2.946 70 N HA -0.460 4.085 4.740 -0.324 0.000 0.228 70 N C -0.371 174.947 175.510 -0.321 0.000 0.873 70 N CA 2.552 55.304 53.050 -0.498 0.000 1.029 70 N CB -1.056 37.149 38.487 -0.470 0.000 1.047 70 N HN 0.446 7.838 8.380 -1.646 0.000 0.612 71 Q N -2.417 117.167 119.800 -0.361 0.000 2.304 71 Q HA 0.007 4.251 4.340 -0.160 0.000 0.204 71 Q C 1.321 177.265 176.000 -0.093 0.000 0.936 71 Q CA 2.086 57.761 55.803 -0.213 0.000 0.878 71 Q CB 0.940 29.526 28.738 -0.255 0.000 0.983 71 Q HN -0.592 7.233 8.270 -0.506 0.142 0.516 72 L N -2.245 118.892 121.223 -0.143 0.000 2.341 72 L HA -0.111 4.249 4.340 0.033 0.000 0.214 72 L C 1.384 178.483 176.870 0.383 0.000 1.115 72 L CA 1.780 56.566 54.840 -0.089 0.000 0.820 72 L CB 0.022 41.552 42.059 -0.882 0.000 0.944 72 L HN -0.807 7.271 8.230 -0.253 0.000 0.452 73 E N 0.521 121.015 120.200 0.490 0.000 2.097 73 E HA -0.457 4.488 4.350 0.992 0.000 0.196 73 E C 1.183 178.042 176.600 0.430 0.000 1.000 73 E CA 3.083 59.898 56.400 0.692 0.000 0.804 73 E CB -0.626 29.425 29.700 0.584 0.000 0.740 73 E HN 0.387 8.870 8.360 0.256 0.030 0.454 74 A N -4.386 118.608 122.820 0.288 0.000 2.123 74 A HA -0.088 4.340 4.320 0.180 0.000 0.214 74 A C 0.639 178.361 177.584 0.230 0.000 1.152 74 A CA 1.368 53.529 52.037 0.206 0.000 0.728 74 A CB -0.498 18.580 19.000 0.131 0.000 0.814 74 A HN -0.285 7.997 8.150 0.233 0.008 0.464 75 F N -0.378 119.671 119.950 0.165 0.000 2.259 75 F HA -0.193 4.397 4.527 0.105 0.000 0.298 75 F C 1.155 177.074 175.800 0.198 0.000 1.088 75 F CA 2.132 60.225 58.000 0.155 0.000 1.358 75 F CB 0.660 39.741 39.000 0.136 0.000 1.040 75 F HN -0.832 7.553 8.300 0.450 0.185 0.505 76 L N -0.058 121.347 121.223 0.304 0.000 2.191 76 L HA -0.233 4.350 4.340 0.046 -0.215 0.212 76 L C 1.834 178.680 176.870 -0.040 0.000 1.103 76 L CA 3.021 57.935 54.840 0.125 0.000 0.769 76 L CB -0.341 41.834 42.059 0.194 0.000 0.908 76 L HN -0.188 8.378 8.230 0.559 0.000 0.438 77 T N -0.671 113.882 114.554 -0.003 0.000 2.849 77 T HA -0.363 3.979 4.350 -0.014 0.000 0.270 77 T C 1.230 175.873 174.700 -0.095 0.000 1.066 77 T CA 3.520 65.604 62.100 -0.026 0.000 1.130 77 T CB -0.260 68.615 68.868 0.011 0.000 0.864 77 T HN -0.648 7.606 8.240 0.071 0.029 0.481 78 A N 0.556 123.254 122.820 -0.203 0.000 1.968 78 A HA -0.084 4.144 4.320 -0.155 0.000 0.217 78 A C 1.101 178.546 177.584 -0.232 0.000 1.169 78 A CA 2.527 54.412 52.037 -0.253 0.000 0.638 78 A CB -0.490 18.250 19.000 -0.433 0.000 0.812 78 A HN -0.159 7.674 8.150 -0.253 0.165 0.446 79 Q N -4.431 115.218 119.800 -0.250 0.000 2.435 79 Q HA -0.129 4.125 4.340 -0.142 0.000 0.207 79 Q C 0.664 176.610 176.000 -0.089 0.000 0.956 79 Q CA 2.510 58.222 55.803 -0.151 0.000 0.917 79 Q CB 0.130 28.801 28.738 -0.111 0.000 0.997 79 Q HN -0.176 7.765 8.270 -0.294 0.152 0.497 80 T N -8.939 105.566 114.554 -0.083 0.000 3.085 80 T HA 0.287 4.607 4.350 -0.050 0.000 0.264 80 T C -0.124 174.548 174.700 -0.048 0.000 1.019 80 T CA -0.525 61.542 62.100 -0.055 0.000 0.910 80 T CB 0.077 68.920 68.868 -0.042 0.000 1.059 80 T HN -0.674 7.324 8.240 -0.099 0.182 0.542 81 K N -0.256 120.109 120.400 -0.058 0.000 2.511 81 K HA 0.223 4.521 4.320 -0.036 0.000 0.209 81 K C 0.300 176.873 176.600 -0.045 0.000 1.301 81 K CA 0.121 56.381 56.287 -0.045 0.000 0.967 81 K CB 1.718 34.193 32.500 -0.042 0.000 1.109 81 K HN -0.739 7.290 8.250 -0.077 0.174 0.561 82 K N 1.227 121.593 120.400 -0.056 0.000 2.285 82 K HA -0.184 4.111 4.320 -0.042 0.000 0.255 82 K C -0.357 176.221 176.600 -0.037 0.000 1.000 82 K CA 0.237 56.495 56.287 -0.047 0.000 0.887 82 K CB 0.360 32.827 32.500 -0.054 0.000 0.997 82 K HN -0.475 7.732 8.250 -0.072 0.000 0.510 83 Q N -0.801 118.980 119.800 -0.031 0.000 2.348 83 Q HA -0.269 4.054 4.340 -0.027 0.000 0.280 83 Q C 1.049 177.029 176.000 -0.034 0.000 1.239 83 Q CA 0.505 56.290 55.803 -0.029 0.000 0.967 83 Q CB -2.116 26.607 28.738 -0.026 0.000 1.307 83 Q HN 0.311 8.564 8.270 -0.029 0.000 0.441 84 G N 5.175 113.955 108.800 -0.034 0.000 4.039 84 G HA2 -0.466 3.473 3.960 -0.035 0.000 0.220 84 G HA3 -0.466 3.469 3.960 -0.041 0.000 0.220 84 G C -0.451 174.425 174.900 -0.039 0.000 1.391 84 G CA -0.444 44.634 45.100 -0.037 0.000 0.920 84 G HN 0.064 8.336 8.290 -0.031 0.000 0.599 85 G N 2.033 110.808 108.800 -0.042 0.000 2.668 85 G HA2 -0.376 3.559 3.960 -0.040 0.000 0.266 85 G HA3 -0.376 3.661 3.960 -0.045 -0.105 0.266 85 G C -0.929 173.948 174.900 -0.039 0.000 1.328 85 G CA -0.040 45.035 45.100 -0.042 0.000 0.911 85 G HN -0.382 7.816 8.290 -0.041 0.067 0.567 86 I N -5.404 115.145 120.570 -0.035 0.000 3.223 86 I HA 0.376 4.530 4.170 -0.027 0.000 0.317 86 I C -0.423 175.676 176.117 -0.030 0.000 1.050 86 I CA -1.095 60.188 61.300 -0.028 0.000 1.069 86 I CB 1.191 39.178 38.000 -0.021 0.000 1.406 86 I HN 0.226 8.413 8.210 -0.039 0.000 0.596 87 T N -0.688 113.851 114.554 -0.025 0.000 2.923 87 T HA 0.333 4.668 4.350 -0.026 0.000 0.281 87 T C 0.956 175.639 174.700 -0.029 0.000 0.995 87 T CA -1.840 60.245 62.100 -0.025 0.000 0.985 87 T CB 1.881 70.737 68.868 -0.019 0.000 1.114 87 T HN 0.004 8.233 8.240 -0.019 0.000 0.548 88 S N 1.962 117.645 115.700 -0.027 0.000 2.442 88 S HA -0.282 4.167 4.470 -0.036 0.000 0.236 88 S C 1.168 175.747 174.600 -0.035 0.000 1.007 88 S CA 3.123 61.304 58.200 -0.031 0.000 0.965 88 S CB -0.065 63.120 63.200 -0.024 0.000 0.773 88 S HN 0.389 8.685 8.310 -0.023 0.000 0.504 89 D N 0.519 120.902 120.400 -0.028 0.000 2.149 89 D HA -0.181 4.441 4.640 -0.030 0.000 0.201 89 D C 1.652 177.931 176.300 -0.036 0.000 0.972 89 D CA 2.758 56.742 54.000 -0.028 0.000 0.835 89 D CB 0.389 41.179 40.800 -0.017 0.000 0.966 89 D HN -0.611 7.702 8.370 -0.024 0.044 0.476 90 Q N -0.074 119.706 119.800 -0.034 0.000 2.033 90 Q HA -0.285 4.032 4.340 -0.038 0.000 0.196 90 Q C 2.287 178.242 176.000 -0.075 0.000 0.970 90 Q CA 2.601 58.380 55.803 -0.041 0.000 0.828 90 Q CB 0.360 29.086 28.738 -0.020 0.000 0.895 90 Q HN -0.650 7.509 8.270 -0.028 0.094 0.440 91 A N -1.516 121.258 122.820 -0.076 0.000 2.084 91 A HA -0.276 3.963 4.320 -0.135 0.000 0.221 91 A C 1.785 179.284 177.584 -0.142 0.000 1.161 91 A CA 2.628 54.599 52.037 -0.110 0.000 0.653 91 A CB -0.949 18.004 19.000 -0.079 0.000 0.802 91 A HN 0.129 8.245 8.150 -0.057 0.000 0.457 92 A N -1.283 121.471 122.820 -0.109 0.000 1.898 92 A HA -0.165 4.088 4.320 -0.112 0.000 0.216 92 A C 1.096 178.591 177.584 -0.149 0.000 1.181 92 A CA 2.728 54.698 52.037 -0.112 0.000 0.620 92 A CB -0.644 18.311 19.000 -0.075 0.000 0.819 92 A HN -0.512 7.530 8.150 -0.084 0.057 0.442 93 V N -2.408 117.421 119.914 -0.141 0.000 2.599 93 V HA -0.226 3.808 4.120 -0.142 0.000 0.245 93 V C 2.082 178.041 176.094 -0.225 0.000 1.046 93 V CA 1.728 63.939 62.300 -0.148 0.000 1.065 93 V CB 0.425 32.192 31.823 -0.093 0.000 0.703 93 V HN -0.621 7.406 8.190 -0.116 0.093 0.464 94 I N 0.974 121.383 120.570 -0.268 0.000 2.252 94 I HA -0.441 3.552 4.170 -0.296 0.000 0.245 94 I C 1.939 177.455 176.117 -1.001 0.000 1.102 94 I CA 4.084 65.132 61.300 -0.420 0.000 1.385 94 I CB -0.598 37.232 38.000 -0.283 0.000 1.064 94 I HN 0.007 8.092 8.210 -0.209 0.000 0.414 95 S N -1.226 113.984 115.700 -0.817 0.000 2.462 95 S HA -0.267 3.399 4.470 -1.339 0.000 0.243 95 S C 0.833 174.929 174.600 -0.839 0.000 1.003 95 S CA 2.474 60.130 58.200 -0.907 0.000 0.970 95 S CB -0.511 62.480 63.200 -0.349 0.000 0.762 95 S HN -0.210 7.804 8.310 -0.493 0.000 0.510 96 K N 0.023 120.048 120.400 -0.624 0.000 2.444 96 K HA -0.038 3.928 4.320 -0.590 0.000 0.193 96 K C 1.041 177.530 176.600 -0.185 0.000 1.024 96 K CA 0.374 56.402 56.287 -0.431 0.000 1.077 96 K CB -0.765 31.576 32.500 -0.264 0.000 0.833 96 K HN -0.734 6.982 8.250 -0.559 0.198 0.517 97 F N -1.490 118.326 119.950 -0.224 0.000 2.271 97 F HA -0.219 4.295 4.527 -0.022 0.000 0.302 97 F C 0.166 176.002 175.800 0.061 0.000 1.063 97 F CA 1.013 58.986 58.000 -0.046 0.000 1.362 97 F CB -1.317 37.716 39.000 0.055 0.000 1.060 97 F HN 0.169 7.883 8.300 -0.656 0.192 0.521 98 W N -6.090 115.502 121.300 0.488 0.000 2.741 98 W HA 0.273 5.054 4.660 0.202 0.000 0.317 98 W C -1.113 175.529 176.519 0.206 0.000 1.029 98 W CA -1.269 56.229 57.345 0.255 0.000 1.511 98 W CB 1.205 30.779 29.460 0.190 0.000 1.025 98 W HN -0.527 7.569 8.180 -0.046 0.056 0.554 99 K N -1.216 119.159 120.400 -0.042 0.000 2.323 99 K HA -0.005 4.506 4.320 0.319 0.000 0.197 99 K C 1.604 178.222 176.600 0.030 0.000 1.043 99 K CA 1.088 57.370 56.287 -0.008 0.000 0.997 99 K CB 0.009 32.269 32.500 -0.400 0.000 0.807 99 K HN -0.747 7.118 8.250 -0.459 0.109 0.497 100 S N -1.071 114.645 115.700 0.026 0.000 2.474 100 S HA -0.314 4.163 4.470 0.013 0.000 0.235 100 S C 0.080 174.762 174.600 0.137 0.000 0.997 100 S CA 2.854 61.086 58.200 0.053 0.000 0.949 100 S CB -0.000 63.225 63.200 0.042 0.000 0.766 100 S HN -0.322 7.988 8.310 -0.000 0.000 0.517 101 H N -4.492 114.619 119.070 0.068 0.000 2.923 101 H HA 0.112 4.692 4.556 0.040 0.000 0.268 101 H C -1.410 173.960 175.328 0.071 0.000 1.148 101 H CA -0.171 55.916 56.048 0.066 0.000 1.146 101 H CB 0.775 30.584 29.762 0.078 0.000 1.607 101 H HN 0.166 8.543 8.280 0.252 0.055 0.566 102 K N -0.068 120.375 120.400 0.072 0.000 3.165 102 K HA 0.250 4.523 4.320 -0.079 0.000 0.206 102 K C -0.865 175.731 176.600 -0.007 0.000 1.123 102 K CA -0.295 55.997 56.287 0.008 0.000 0.978 102 K CB 0.996 33.534 32.500 0.063 0.000 0.749 102 K HN -0.673 7.524 8.250 0.127 0.129 0.454 103 T N -4.815 109.724 114.554 -0.025 0.000 3.464 103 T HA 0.113 4.453 4.350 -0.017 0.000 0.222 103 T C -0.102 174.576 174.700 -0.037 0.000 0.982 103 T CA 0.457 62.546 62.100 -0.019 0.000 1.132 103 T CB 1.684 70.552 68.868 -0.000 0.000 1.226 103 T HN -0.426 7.786 8.240 -0.047 0.000 0.346 104 K N 2.181 122.558 120.400 -0.038 0.000 2.520 104 K HA 0.127 4.426 4.320 -0.035 0.000 0.205 104 K C 0.493 177.057 176.600 -0.060 0.000 1.035 104 K CA 0.298 56.562 56.287 -0.039 0.000 1.188 104 K CB -0.814 31.671 32.500 -0.026 0.000 0.894 104 K HN 0.131 8.362 8.250 -0.032 0.000 0.497 105 I N -3.633 116.880 120.570 -0.095 0.000 2.070 105 I HA -0.291 3.791 4.170 -0.146 0.000 0.224 105 I C 1.041 177.102 176.117 -0.094 0.000 1.049 105 I CA 1.845 63.060 61.300 -0.142 0.000 1.334 105 I CB -0.719 37.134 38.000 -0.246 0.000 1.095 105 I HN -0.302 7.741 8.210 -0.094 0.111 0.391 106 R N -1.015 119.434 120.500 -0.085 0.000 2.237 106 R HA -0.051 4.260 4.340 -0.048 0.000 0.195 106 R C -0.773 175.502 176.300 -0.042 0.000 0.956 106 R CA -0.193 55.874 56.100 -0.055 0.000 1.029 106 R CB 0.407 30.677 30.300 -0.050 0.000 0.972 106 R HN -0.112 8.099 8.270 -0.098 0.000 0.493 107 E N -1.487 118.685 120.200 -0.046 0.000 5.041 107 E HA -0.273 4.055 4.350 -0.036 0.000 0.185 107 E C -1.323 175.260 176.600 -0.029 0.000 1.775 107 E CA 0.859 57.238 56.400 -0.034 0.000 1.128 107 E CB -1.421 28.262 29.700 -0.027 0.000 1.025 107 E HN 0.117 8.443 8.360 -0.057 0.000 0.332 108 S N 0.000 115.682 115.700 -0.030 0.000 2.498 108 S HA 0.000 4.458 4.470 -0.019 0.000 0.327 108 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 108 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 108 S HN 0.000 8.289 8.310 -0.035 0.000 0.517