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 2dj4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVVD PSKVKIAGPG LGSGVRARVL QSFTVDSSKA GLAPLEVRVL DATA SEQUENCE GPRGLVEPVN VVDNGDGTHT VTYTPSQEGP YMVSVKYADE EIPRSPFKVK DATA SEQUENCE VLPTYDAS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.004 0.000 0.502 2 S N 1.076 116.779 115.700 0.005 0.000 2.411 2 S HA 0.257 4.731 4.470 0.007 0.000 0.294 2 S C -0.451 174.153 174.600 0.006 0.000 1.115 2 S CA -0.098 58.106 58.200 0.006 0.000 1.071 2 S CB 0.195 63.399 63.200 0.007 0.000 0.967 2 S HN -0.012 8.301 8.310 0.005 0.000 0.488 3 S N 4.084 119.788 115.700 0.007 0.000 2.546 3 S HA 0.292 4.766 4.470 0.006 0.000 0.272 3 S C -0.830 173.774 174.600 0.007 0.000 1.140 3 S CA -0.062 58.142 58.200 0.006 0.000 0.920 3 S CB 1.524 64.728 63.200 0.006 0.000 1.083 3 S HN 0.282 8.596 8.310 0.007 0.000 0.476 4 G N 2.533 111.338 108.800 0.007 0.000 2.592 4 G HA2 -0.208 3.757 3.960 0.007 0.000 0.685 4 G HA3 -0.208 3.758 3.960 0.009 0.000 0.685 4 G C -1.386 173.519 174.900 0.009 0.000 1.278 4 G CA -0.718 44.387 45.100 0.008 0.000 0.822 4 G HN 0.138 8.432 8.290 0.007 0.000 0.652 5 S N 0.543 116.248 115.700 0.009 0.000 2.653 5 S HA 0.410 4.886 4.470 0.011 0.000 0.272 5 S C -1.169 173.437 174.600 0.011 0.000 1.221 5 S CA 0.061 58.267 58.200 0.010 0.000 1.149 5 S CB 0.281 63.486 63.200 0.009 0.000 1.029 5 S HN -0.005 8.310 8.310 0.009 0.000 0.481 6 S N 4.168 119.876 115.700 0.013 0.000 2.541 6 S HA 0.286 4.764 4.470 0.014 0.000 0.271 6 S C -0.358 174.254 174.600 0.019 0.000 1.133 6 S CA 0.467 58.676 58.200 0.015 0.000 0.876 6 S CB 0.818 64.027 63.200 0.015 0.000 1.105 6 S HN 0.254 8.572 8.310 0.014 0.000 0.470 7 G N 5.070 113.882 108.800 0.020 0.000 4.951 7 G HA2 0.221 4.198 3.960 0.028 0.000 0.282 7 G HA3 0.221 4.194 3.960 0.021 0.000 0.282 7 G C -1.883 173.033 174.900 0.028 0.000 1.301 7 G CA 0.164 45.279 45.100 0.024 0.000 0.975 7 G HN 0.197 8.497 8.290 0.018 0.000 0.589 8 V N 1.017 120.949 119.914 0.030 0.000 2.863 8 V HA 0.182 4.321 4.120 0.030 0.000 0.307 8 V C -0.852 175.273 176.094 0.051 0.000 1.061 8 V CA -0.791 61.529 62.300 0.034 0.000 1.024 8 V CB 1.446 33.286 31.823 0.029 0.000 1.049 8 V HN -0.420 7.787 8.190 0.029 0.000 0.471 9 V N 5.121 125.070 119.914 0.059 0.000 2.407 9 V HA 0.091 4.428 4.120 0.116 -0.147 0.278 9 V C -1.089 175.064 176.094 0.099 0.000 1.037 9 V CA -0.529 61.829 62.300 0.097 0.000 0.900 9 V CB 0.710 32.590 31.823 0.096 0.000 0.983 9 V HN 0.050 8.269 8.190 0.047 0.000 0.459 10 D N 9.271 129.736 120.400 0.107 0.000 2.462 10 D HA 0.496 5.175 4.640 0.064 0.000 0.249 10 D C -1.202 175.134 176.300 0.060 0.000 1.117 10 D CA -2.127 51.914 54.000 0.069 0.000 0.900 10 D CB 2.276 43.098 40.800 0.035 0.000 1.039 10 D HN 0.707 9.043 8.370 0.123 0.108 0.516 11 P HA 0.031 4.476 4.420 0.043 0.000 0.239 11 P C -0.338 176.955 177.300 -0.011 0.000 1.184 11 P CA 1.002 64.152 63.100 0.082 0.000 0.760 11 P CB 0.315 32.114 31.700 0.164 0.000 0.884 12 S N -3.687 112.008 115.700 -0.008 0.000 2.556 12 S HA 0.030 4.492 4.470 -0.014 0.000 0.216 12 S C 0.227 174.809 174.600 -0.030 0.000 0.970 12 S CA 0.569 58.760 58.200 -0.015 0.000 0.912 12 S CB -0.488 62.711 63.200 -0.002 0.000 0.790 12 S HN 0.111 8.323 8.310 0.008 0.103 0.504 13 K N -1.004 119.362 120.400 -0.056 0.000 2.353 13 K HA 0.140 4.441 4.320 -0.032 0.000 0.195 13 K C -1.075 175.468 176.600 -0.094 0.000 1.031 13 K CA -0.900 55.354 56.287 -0.056 0.000 1.079 13 K CB 1.179 33.656 32.500 -0.040 0.000 0.857 13 K HN -0.420 7.622 8.250 -0.070 0.166 0.535 14 V N -0.223 119.590 119.914 -0.168 0.000 2.432 14 V HA 0.237 4.449 4.120 -0.177 -0.198 0.275 14 V C -1.170 174.884 176.094 -0.067 0.000 1.043 14 V CA -0.834 61.340 62.300 -0.209 0.000 0.925 14 V CB 0.734 32.254 31.823 -0.506 0.000 0.985 14 V HN -0.528 7.505 8.190 -0.178 0.050 0.466 15 K N 7.594 127.985 120.400 -0.016 0.000 2.372 15 K HA 0.386 4.762 4.320 0.093 0.000 0.251 15 K C -2.021 174.613 176.600 0.057 0.000 1.055 15 K CA -2.380 53.937 56.287 0.049 0.000 0.879 15 K CB 4.741 37.267 32.500 0.043 0.000 1.384 15 K HN 0.609 8.842 8.250 -0.029 0.000 0.465 16 I N -5.788 114.813 120.570 0.051 0.000 2.644 16 I HA 0.947 5.376 4.170 0.091 -0.204 0.291 16 I C -1.736 174.384 176.117 0.005 0.000 1.180 16 I CA -1.892 59.425 61.300 0.028 0.000 1.040 16 I CB 3.422 41.364 38.000 -0.098 0.000 1.255 16 I HN 0.037 8.290 8.210 0.072 0.000 0.422 17 A N 5.428 128.284 122.820 0.061 0.000 2.402 17 A HA 0.541 4.866 4.320 0.008 0.000 0.291 17 A C -1.675 175.961 177.584 0.087 0.000 1.051 17 A CA -0.424 51.639 52.037 0.044 0.000 0.716 17 A CB 2.445 21.468 19.000 0.039 0.000 1.223 17 A HN 0.649 8.865 8.150 0.110 0.000 0.425 18 G N 0.678 109.520 108.800 0.071 0.000 2.466 18 G HA2 0.257 4.267 3.960 0.082 0.000 0.291 18 G HA3 0.257 4.345 3.960 0.213 0.000 0.291 18 G C -2.224 172.716 174.900 0.067 0.000 1.460 18 G CA 0.078 45.244 45.100 0.110 0.000 0.791 18 G HN -0.318 7.984 8.290 0.019 0.000 0.505 19 P HA 0.032 4.463 4.420 0.018 0.000 0.221 19 P C 0.432 177.757 177.300 0.041 0.000 1.150 19 P CA 1.189 64.309 63.100 0.034 0.000 0.800 19 P CB 0.487 32.197 31.700 0.017 0.000 0.787 20 G N -1.384 107.481 108.800 0.108 0.000 2.448 20 G HA2 -0.177 3.990 3.960 0.084 0.000 0.219 20 G HA3 -0.177 4.003 3.960 0.366 0.000 0.219 20 G C 0.066 175.017 174.900 0.085 0.000 1.127 20 G CA 1.539 46.742 45.100 0.170 0.000 0.766 20 G HN -0.151 8.207 8.290 0.163 0.030 0.552 21 L N -2.779 118.397 121.223 -0.078 0.000 2.585 21 L HA 0.172 4.401 4.340 -0.186 0.000 0.226 21 L C 0.286 177.120 176.870 -0.060 0.000 1.113 21 L CA -0.863 53.868 54.840 -0.183 0.000 0.876 21 L CB 0.094 41.913 42.059 -0.399 0.000 1.072 21 L HN -0.894 7.278 8.230 -0.043 0.032 0.468 22 G N -1.645 107.142 108.800 -0.020 0.000 2.631 22 G HA2 -0.048 3.912 3.960 0.000 0.000 0.271 22 G HA3 -0.048 3.913 3.960 0.002 0.000 0.271 22 G C -0.488 174.417 174.900 0.008 0.000 1.302 22 G CA -0.308 44.791 45.100 -0.001 0.000 1.002 22 G HN -0.925 7.175 8.290 -0.012 0.183 0.519 23 S N -1.530 114.177 115.700 0.011 0.000 2.548 23 S HA -0.029 4.452 4.470 0.019 0.000 0.215 23 S C 1.168 175.772 174.600 0.007 0.000 0.976 23 S CA 0.975 59.183 58.200 0.013 0.000 0.908 23 S CB 0.131 63.340 63.200 0.015 0.000 0.781 23 S HN 0.082 8.398 8.310 0.009 0.000 0.519 24 G N 2.310 111.110 108.800 0.001 0.000 3.709 24 G HA2 0.093 4.049 3.960 -0.006 0.000 0.272 24 G HA3 0.093 4.047 3.960 -0.009 0.000 0.272 24 G C -1.423 173.467 174.900 -0.017 0.000 1.259 24 G CA -0.621 44.475 45.100 -0.007 0.000 1.512 24 G HN 0.083 8.316 8.290 0.002 0.057 0.625 25 V N 1.015 120.920 119.914 -0.015 0.000 2.481 25 V HA 0.121 4.215 4.120 -0.044 0.000 0.286 25 V C -0.962 175.105 176.094 -0.044 0.000 1.042 25 V CA -0.543 61.738 62.300 -0.031 0.000 0.928 25 V CB 1.531 33.348 31.823 -0.010 0.000 0.986 25 V HN -0.817 7.281 8.190 -0.005 0.089 0.462 26 R N 4.184 124.644 120.500 -0.066 0.000 2.740 26 R HA 0.678 5.215 4.340 -0.045 -0.223 0.282 26 R C -0.886 175.367 176.300 -0.078 0.000 0.969 26 R CA -2.087 53.975 56.100 -0.062 0.000 0.918 26 R CB 3.960 34.221 30.300 -0.065 0.000 1.175 26 R HN 0.252 8.473 8.270 -0.081 0.000 0.464 27 A N 0.699 123.485 122.820 -0.057 0.000 2.466 27 A HA -0.154 4.223 4.320 -0.093 -0.113 0.238 27 A C -0.080 177.480 177.584 -0.041 0.000 1.074 27 A CA 0.537 52.543 52.037 -0.053 0.000 0.774 27 A CB 0.627 19.623 19.000 -0.007 0.000 1.015 27 A HN 0.462 8.592 8.150 -0.033 0.000 0.498 28 R N -2.423 118.056 120.500 -0.034 0.000 3.516 28 R HA -0.512 3.818 4.340 -0.017 0.000 0.271 28 R C -1.281 174.986 176.300 -0.055 0.000 1.098 28 R CA 1.268 57.353 56.100 -0.025 0.000 0.732 28 R CB -2.377 27.925 30.300 0.002 0.000 1.152 28 R HN 0.369 8.506 8.270 -0.033 0.114 0.455 29 V N -3.361 116.497 119.914 -0.093 0.000 2.823 29 V HA 0.111 4.175 4.120 -0.093 0.000 0.312 29 V C -1.236 174.755 176.094 -0.172 0.000 1.072 29 V CA -2.549 59.681 62.300 -0.116 0.000 0.937 29 V CB 3.611 35.365 31.823 -0.115 0.000 1.013 29 V HN -0.780 7.332 8.190 -0.105 0.015 0.430 30 L N 4.977 126.109 121.223 -0.152 0.000 2.456 30 L HA -0.046 4.172 4.340 -0.203 0.000 0.277 30 L C -0.703 176.018 176.870 -0.247 0.000 1.124 30 L CA 0.669 55.400 54.840 -0.182 0.000 0.880 30 L CB -0.172 41.818 42.059 -0.114 0.000 1.192 30 L HN 0.298 8.459 8.230 -0.116 0.000 0.463 31 Q N 7.489 127.019 119.800 -0.450 0.000 2.322 31 Q HA 0.392 4.579 4.340 -0.257 0.000 0.265 31 Q C -1.753 174.084 176.000 -0.272 0.000 0.985 31 Q CA -1.873 53.633 55.803 -0.495 0.000 0.849 31 Q CB 2.954 31.079 28.738 -1.022 0.000 1.274 31 Q HN 0.885 8.819 8.270 -0.560 0.000 0.449 32 S N 1.724 117.424 115.700 0.001 0.000 2.588 32 S HA 0.918 5.719 4.470 0.158 -0.237 0.275 32 S C -1.724 173.021 174.600 0.242 0.000 1.130 32 S CA -1.822 56.436 58.200 0.097 0.000 0.855 32 S CB 2.606 65.782 63.200 -0.039 0.000 1.116 32 S HN 0.259 8.567 8.310 -0.003 0.000 0.472 33 F N -1.679 118.286 119.950 0.025 0.000 2.869 33 F HA 0.461 4.982 4.527 -0.009 0.000 0.325 33 F C -2.512 173.289 175.800 0.002 0.000 1.184 33 F CA -1.575 56.425 58.000 0.001 0.000 0.951 33 F CB 1.554 40.541 39.000 -0.021 0.000 1.421 33 F HN -0.158 7.867 8.300 -0.458 0.000 0.501 34 T N 1.743 116.386 114.554 0.148 0.000 2.812 34 T HA 0.362 4.819 4.350 -0.062 -0.144 0.282 34 T C -1.262 173.521 174.700 0.139 0.000 0.990 34 T CA -0.331 61.798 62.100 0.048 0.000 0.960 34 T CB 2.060 70.952 68.868 0.040 0.000 0.948 34 T HN -0.169 8.243 8.240 0.286 0.000 0.438 35 V N 7.245 127.223 119.914 0.108 0.000 2.311 35 V HA 0.237 4.588 4.120 0.158 -0.137 0.275 35 V C -1.568 174.617 176.094 0.152 0.000 1.022 35 V CA -0.957 61.435 62.300 0.154 0.000 0.830 35 V CB 0.605 32.526 31.823 0.163 0.000 1.012 35 V HN 0.886 8.997 8.190 0.053 0.111 0.452 36 D N 7.789 128.244 120.400 0.091 0.000 2.339 36 D HA 0.229 5.070 4.640 0.089 -0.147 0.241 36 D C -0.474 175.837 176.300 0.019 0.000 1.183 36 D CA -0.299 53.740 54.000 0.065 0.000 0.859 36 D CB 1.147 41.968 40.800 0.034 0.000 1.067 36 D HN 0.294 8.710 8.370 0.077 0.000 0.484 37 S N 6.031 121.765 115.700 0.056 0.000 2.855 37 S HA 0.189 4.530 4.470 -0.215 0.000 0.249 37 S C 0.530 175.152 174.600 0.037 0.000 1.033 37 S CA -0.878 57.281 58.200 -0.069 0.000 1.038 37 S CB 0.592 63.734 63.200 -0.097 0.000 0.960 37 S HN -0.119 8.280 8.310 0.148 0.000 0.548 38 S N 3.903 119.632 115.700 0.048 0.000 2.402 38 S HA -0.244 4.277 4.470 0.085 0.000 0.229 38 S C 0.960 175.582 174.600 0.037 0.000 1.021 38 S CA 3.451 61.684 58.200 0.054 0.000 0.974 38 S CB 0.038 63.258 63.200 0.034 0.000 0.800 38 S HN -0.376 8.154 8.310 0.037 -0.197 0.484 39 K N -1.870 118.534 120.400 0.007 0.000 2.426 39 K HA -0.062 4.268 4.320 0.017 0.000 0.193 39 K C -0.064 176.535 176.600 -0.002 0.000 1.028 39 K CA 0.722 57.011 56.287 0.003 0.000 1.047 39 K CB 0.272 32.768 32.500 -0.007 0.000 0.821 39 K HN -0.338 7.892 8.250 -0.007 0.016 0.513 40 A N -2.996 119.806 122.820 -0.030 0.000 1.935 40 A HA 0.159 4.662 4.320 -0.028 -0.200 0.214 40 A C -0.279 177.397 177.584 0.153 0.000 1.178 40 A CA 0.981 53.001 52.037 -0.029 0.000 0.640 40 A CB 1.564 20.317 19.000 -0.411 0.000 0.825 40 A HN -0.873 7.058 8.150 -0.044 0.193 0.447 41 G N -3.348 105.558 108.800 0.176 0.000 2.225 41 G HA2 -0.115 3.914 3.960 0.115 0.000 0.203 41 G HA3 -0.115 3.950 3.960 0.176 0.000 0.203 41 G C -1.573 173.447 174.900 0.200 0.000 1.335 41 G CA -0.078 45.126 45.100 0.174 0.000 1.183 41 G HN -0.491 7.883 8.290 0.140 0.000 0.488 42 L N -1.666 119.639 121.223 0.137 0.000 2.910 42 L HA 0.334 4.752 4.340 0.129 0.000 0.252 42 L C -0.704 176.169 176.870 0.005 0.000 1.195 42 L CA -1.404 53.490 54.840 0.091 0.000 1.003 42 L CB -1.428 40.662 42.059 0.051 0.000 1.328 42 L HN 0.158 8.454 8.230 0.109 0.000 0.540 43 A N 2.028 124.807 122.820 -0.069 0.000 2.371 43 A HA 0.297 4.456 4.320 -0.269 0.000 0.257 43 A C -1.751 175.383 177.584 -0.751 0.000 1.089 43 A CA -1.882 49.892 52.037 -0.439 0.000 0.794 43 A CB -0.392 18.251 19.000 -0.595 0.000 1.029 43 A HN -0.439 7.703 8.150 0.113 0.076 0.488 44 P HA 0.022 4.283 4.420 -0.265 0.000 0.273 44 P C -2.159 174.836 177.300 -0.508 0.000 1.250 44 P CA -0.429 62.431 63.100 -0.400 0.000 0.793 44 P CB 1.265 32.831 31.700 -0.223 0.000 1.011 45 L N -1.835 119.253 121.223 -0.225 0.000 2.381 45 L HA 0.496 5.052 4.340 0.091 -0.162 0.274 45 L C -1.104 175.755 176.870 -0.019 0.000 0.988 45 L CA -1.143 53.677 54.840 -0.032 0.000 0.824 45 L CB 3.381 45.417 42.059 -0.038 0.000 1.263 45 L HN -0.153 7.955 8.230 -0.203 0.000 0.410 46 E N 6.986 127.208 120.200 0.037 0.000 2.207 46 E HA 0.376 4.737 4.350 0.018 0.000 0.270 46 E C -1.802 174.844 176.600 0.076 0.000 0.927 46 E CA -1.903 54.520 56.400 0.037 0.000 0.799 46 E CB 2.947 32.663 29.700 0.025 0.000 1.172 46 E HN 0.246 8.543 8.360 0.079 0.110 0.404 47 V N 2.287 122.243 119.914 0.069 0.000 3.007 47 V HA 0.844 5.227 4.120 0.109 -0.198 0.311 47 V C -0.557 175.574 176.094 0.061 0.000 1.120 47 V CA -1.994 60.361 62.300 0.091 0.000 0.980 47 V CB 3.801 35.700 31.823 0.127 0.000 1.033 47 V HN 0.272 8.492 8.190 0.050 0.000 0.429 48 R N 0.537 121.068 120.500 0.052 0.000 2.561 48 R HA 0.267 4.622 4.340 0.026 0.000 0.266 48 R C -2.671 173.632 176.300 0.005 0.000 1.091 48 R CA -1.172 54.944 56.100 0.027 0.000 0.927 48 R CB 4.432 34.746 30.300 0.024 0.000 1.240 48 R HN 0.494 8.802 8.270 0.063 0.000 0.449 49 V N 3.573 123.483 119.914 -0.006 0.000 2.378 49 V HA 0.496 4.788 4.120 -0.022 -0.185 0.288 49 V C -1.835 174.252 176.094 -0.012 0.000 1.016 49 V CA -0.957 61.335 62.300 -0.013 0.000 0.840 49 V CB 1.558 33.363 31.823 -0.029 0.000 0.994 49 V HN 0.258 8.452 8.190 0.006 0.000 0.431 50 L N 7.542 128.735 121.223 -0.051 0.000 2.305 50 L HA 0.832 5.328 4.340 -0.110 -0.221 0.284 50 L C 0.496 177.170 176.870 -0.328 0.000 1.013 50 L CA -2.183 52.580 54.840 -0.127 0.000 0.819 50 L CB 1.750 43.757 42.059 -0.088 0.000 1.227 50 L HN 0.814 8.917 8.230 -0.029 0.110 0.417 51 G N 2.979 111.495 108.800 -0.474 0.000 2.744 51 G HA2 0.007 2.730 3.960 -2.062 0.000 0.257 51 G HA3 0.007 3.578 3.960 -0.649 0.000 0.257 51 G C -0.912 173.657 174.900 -0.552 0.000 1.244 51 G CA -0.695 43.861 45.100 -0.908 0.000 0.916 51 G HN 0.424 8.407 8.290 -0.295 0.130 0.564 52 P HA 0.083 4.590 4.420 -0.140 -0.171 0.217 52 P C 0.576 177.807 177.300 -0.116 0.000 1.151 52 P CA 1.254 64.246 63.100 -0.179 0.000 0.828 52 P CB 0.367 32.030 31.700 -0.062 0.000 0.788 53 R N -2.673 117.759 120.500 -0.113 0.000 2.173 53 R HA 0.115 4.425 4.340 -0.051 0.000 0.208 53 R C 0.836 177.091 176.300 -0.075 0.000 1.035 53 R CA 1.729 57.788 56.100 -0.069 0.000 1.004 53 R CB -0.162 30.110 30.300 -0.046 0.000 0.917 53 R HN 0.020 8.206 8.270 -0.141 0.000 0.462 54 G N -3.344 105.392 108.800 -0.107 0.000 2.321 54 G HA2 -0.167 3.735 3.960 -0.097 0.000 0.219 54 G HA3 -0.167 3.756 3.960 -0.063 0.000 0.219 54 G C -1.431 173.419 174.900 -0.084 0.000 1.057 54 G CA -0.431 44.616 45.100 -0.089 0.000 0.849 54 G HN -0.329 7.871 8.290 -0.150 0.000 0.520 55 L N -0.229 120.922 121.223 -0.119 0.000 2.439 55 L HA 0.253 4.564 4.340 -0.048 0.000 0.261 55 L C -1.135 175.694 176.870 -0.069 0.000 1.153 55 L CA -0.974 53.817 54.840 -0.081 0.000 0.808 55 L CB 1.917 43.929 42.059 -0.078 0.000 1.126 55 L HN -0.655 7.469 8.230 -0.178 0.000 0.460 56 V N 4.080 123.980 119.914 -0.023 0.000 2.350 56 V HA 0.288 4.532 4.120 -0.016 -0.134 0.285 56 V C -1.372 174.739 176.094 0.028 0.000 1.014 56 V CA -1.750 60.547 62.300 -0.005 0.000 0.831 56 V CB 1.124 32.946 31.823 -0.002 0.000 1.000 56 V HN 0.136 8.319 8.190 -0.011 0.000 0.433 57 E N 8.750 128.978 120.200 0.048 0.000 2.195 57 E HA 0.554 4.951 4.350 0.079 0.000 0.271 57 E C -1.982 174.660 176.600 0.070 0.000 0.923 57 E CA -3.446 53.004 56.400 0.083 0.000 0.790 57 E CB 1.308 31.099 29.700 0.150 0.000 1.155 57 E HN 0.061 8.441 8.360 0.035 0.000 0.402 58 P HA 0.054 4.505 4.420 0.051 0.000 0.273 58 P C -1.409 175.942 177.300 0.085 0.000 1.250 58 P CA -0.119 63.020 63.100 0.066 0.000 0.793 58 P CB 0.913 32.650 31.700 0.061 0.000 1.011 59 V N -4.859 115.100 119.914 0.075 0.000 3.114 59 V HA 0.316 4.517 4.120 0.135 0.000 0.308 59 V C -1.916 174.220 176.094 0.071 0.000 1.168 59 V CA -2.534 59.821 62.300 0.092 0.000 1.015 59 V CB 2.847 34.718 31.823 0.080 0.000 1.050 59 V HN -0.223 8.003 8.190 0.059 0.000 0.433 60 N N 1.510 120.251 118.700 0.070 0.000 2.405 60 N HA 0.271 5.029 4.740 0.031 0.000 0.299 60 N C -2.023 173.489 175.510 0.004 0.000 1.075 60 N CA -0.402 52.668 53.050 0.032 0.000 0.884 60 N CB 2.494 40.995 38.487 0.024 0.000 1.194 60 N HN -0.170 8.270 8.380 0.100 0.000 0.491 61 V N 3.144 123.062 119.914 0.007 0.000 2.525 61 V HA 0.332 4.554 4.120 -0.011 -0.109 0.299 61 V C -1.815 174.295 176.094 0.028 0.000 1.034 61 V CA -1.148 61.159 62.300 0.011 0.000 0.863 61 V CB 2.053 33.890 31.823 0.023 0.000 0.999 61 V HN 0.212 8.410 8.190 0.013 0.000 0.423 62 V N 9.243 129.176 119.914 0.032 0.000 2.686 62 V HA 0.261 4.401 4.120 0.033 0.000 0.306 62 V C -2.005 174.109 176.094 0.033 0.000 1.065 62 V CA -1.250 61.065 62.300 0.025 0.000 0.894 62 V CB 3.887 35.700 31.823 -0.017 0.000 1.004 62 V HN 0.343 8.545 8.190 0.020 0.000 0.424 63 D N 6.113 126.518 120.400 0.008 0.000 2.277 63 D HA 0.043 4.590 4.640 -0.349 -0.117 0.249 63 D C 0.019 176.223 176.300 -0.161 0.000 1.134 63 D CA -0.381 53.531 54.000 -0.147 0.000 0.863 63 D CB 0.588 41.337 40.800 -0.085 0.000 1.143 63 D HN 0.271 8.654 8.370 0.023 0.000 0.458 64 N N 5.924 124.485 118.700 -0.232 0.000 2.171 64 N HA -0.157 4.522 4.740 -0.102 0.000 0.184 64 N C 1.059 176.501 175.510 -0.113 0.000 1.021 64 N CA 1.477 54.442 53.050 -0.142 0.000 0.854 64 N CB 0.856 39.263 38.487 -0.134 0.000 0.994 64 N HN 0.350 8.502 8.380 -0.379 0.000 0.426 65 G N -2.434 106.283 108.800 -0.137 0.000 2.278 65 G HA2 -0.343 3.672 3.960 -0.078 0.000 0.210 65 G HA3 -0.343 3.580 3.960 -0.063 0.000 0.210 65 G C -0.410 174.451 174.900 -0.065 0.000 1.000 65 G CA 0.301 45.351 45.100 -0.084 0.000 0.635 65 G HN 0.185 8.349 8.290 -0.210 0.000 0.495 66 D N 2.109 122.466 120.400 -0.071 0.000 2.259 66 D HA 0.137 4.757 4.640 -0.033 0.000 0.216 66 D C 0.526 176.802 176.300 -0.040 0.000 0.961 66 D CA 0.580 54.552 54.000 -0.045 0.000 0.878 66 D CB 0.643 41.420 40.800 -0.038 0.000 1.009 66 D HN 0.193 8.434 8.370 -0.090 0.074 0.490 67 G N -3.181 105.581 108.800 -0.064 0.000 4.275 67 G HA2 -0.097 3.853 3.960 -0.017 0.000 0.226 67 G HA3 -0.097 3.860 3.960 -0.005 0.000 0.226 67 G C -2.168 172.715 174.900 -0.028 0.000 1.391 67 G CA -0.016 45.066 45.100 -0.031 0.000 1.225 67 G HN -0.222 8.008 8.290 -0.100 0.000 0.627 68 T N -4.403 110.070 114.554 -0.134 0.000 2.731 68 T HA 0.608 5.198 4.350 0.110 -0.173 0.300 68 T C -1.869 172.631 174.700 -0.333 0.000 1.283 68 T CA -2.047 60.011 62.100 -0.069 0.000 1.005 68 T CB 3.064 71.917 68.868 -0.025 0.000 1.420 68 T HN -0.708 7.397 8.240 -0.225 0.000 0.503 69 H N -1.114 117.946 119.070 -0.016 0.000 2.856 69 H HA 0.624 5.313 4.556 -0.038 -0.156 0.355 69 H C -0.695 174.558 175.328 -0.125 0.000 1.079 69 H CA -0.839 55.182 56.048 -0.044 0.000 1.240 69 H CB 4.187 33.944 29.762 -0.010 0.000 1.701 69 H HN 0.209 8.488 8.280 0.153 0.093 0.527 70 T N 6.440 120.961 114.554 -0.055 0.000 2.799 70 T HA 0.494 4.890 4.350 -0.251 -0.196 0.286 70 T C -1.370 173.177 174.700 -0.254 0.000 0.973 70 T CA 0.256 62.248 62.100 -0.179 0.000 1.035 70 T CB 0.967 69.762 68.868 -0.123 0.000 0.932 70 T HN 0.853 8.976 8.240 -0.031 0.099 0.469 71 V N 7.978 127.570 119.914 -0.536 0.000 2.380 71 V HA 0.438 4.633 4.120 -0.222 -0.208 0.286 71 V C -0.848 175.082 176.094 -0.273 0.000 1.015 71 V CA -1.311 60.704 62.300 -0.475 0.000 0.834 71 V CB 1.351 32.733 31.823 -0.736 0.000 1.009 71 V HN -0.250 7.483 8.190 -0.763 0.000 0.428 72 T N 4.318 118.836 114.554 -0.060 0.000 2.875 72 T HA 0.609 5.122 4.350 0.012 -0.155 0.284 72 T C -0.828 173.975 174.700 0.173 0.000 0.995 72 T CA -1.800 60.315 62.100 0.025 0.000 1.060 72 T CB 1.783 70.638 68.868 -0.022 0.000 0.967 72 T HN 0.196 8.401 8.240 -0.058 0.000 0.476 73 Y N 1.239 121.564 120.300 0.041 0.000 2.689 73 Y HA 0.420 4.995 4.550 0.042 0.000 0.333 73 Y C -3.037 172.883 175.900 0.033 0.000 1.208 73 Y CA -1.178 56.955 58.100 0.054 0.000 1.055 73 Y CB 2.395 40.915 38.460 0.100 0.000 1.304 73 Y HN 0.885 9.109 8.280 -0.093 0.000 0.455 74 T N 1.887 116.498 114.554 0.095 0.000 3.170 74 T HA 0.616 4.958 4.350 -0.296 -0.169 0.315 74 T C -1.850 172.927 174.700 0.128 0.000 0.967 74 T CA -2.569 59.503 62.100 -0.048 0.000 1.024 74 T CB 1.862 70.709 68.868 -0.034 0.000 1.018 74 T HN 0.368 8.810 8.240 0.336 0.000 0.449 75 P HA 0.237 4.698 4.420 0.067 0.000 0.267 75 P C 0.634 177.933 177.300 -0.002 0.000 1.328 75 P CA -0.494 62.594 63.100 -0.020 0.000 0.990 75 P CB -0.143 31.389 31.700 -0.280 0.000 1.168 76 S N 5.654 121.414 115.700 0.101 0.000 2.393 76 S HA -0.497 4.015 4.470 0.070 0.000 0.234 76 S C -0.053 174.596 174.600 0.082 0.000 1.064 76 S CA 3.219 61.478 58.200 0.098 0.000 1.088 76 S CB -0.098 63.182 63.200 0.133 0.000 0.939 76 S HN 0.344 8.751 8.310 0.162 0.000 0.448 77 Q N -1.982 117.889 119.800 0.118 0.000 2.892 77 Q HA 0.252 4.634 4.340 0.071 0.000 0.307 77 Q C -1.643 174.391 176.000 0.057 0.000 1.039 77 Q CA -1.496 54.371 55.803 0.107 0.000 0.792 77 Q CB 3.232 32.062 28.738 0.153 0.000 1.504 77 Q HN -0.791 7.593 8.270 0.195 0.003 0.487 78 E N -2.053 118.201 120.200 0.089 0.000 2.254 78 E HA -0.053 4.273 4.350 -0.040 0.000 0.258 78 E C -0.546 176.171 176.600 0.195 0.000 1.033 78 E CA -0.847 55.593 56.400 0.066 0.000 0.893 78 E CB 0.818 30.549 29.700 0.051 0.000 1.204 78 E HN 0.234 8.655 8.360 0.100 0.000 0.425 79 G N -3.031 105.879 108.800 0.183 0.000 2.353 79 G HA2 -0.129 3.915 3.960 0.139 0.000 0.424 79 G HA3 -0.129 3.977 3.960 0.242 0.000 0.424 79 G C -3.103 171.968 174.900 0.286 0.000 1.320 79 G CA -0.684 44.548 45.100 0.220 0.000 0.995 79 G HN -0.397 7.830 8.290 0.108 0.128 0.580 80 P HA 0.136 4.643 4.420 0.145 0.000 0.264 80 P C -1.421 175.982 177.300 0.171 0.000 1.537 80 P CA 0.042 63.232 63.100 0.150 0.000 1.189 80 P CB -1.081 30.660 31.700 0.069 0.000 1.687 81 Y N 3.539 123.850 120.300 0.018 0.000 2.340 81 Y HA 0.129 4.786 4.550 0.007 -0.103 0.327 81 Y C -0.178 175.720 175.900 -0.003 0.000 1.321 81 Y CA -0.316 57.789 58.100 0.008 0.000 1.433 81 Y CB 2.870 41.337 38.460 0.012 0.000 1.373 81 Y HN -0.124 8.398 8.280 0.403 0.000 0.538 82 M N -0.338 119.323 119.600 0.102 0.000 2.206 82 M HA 0.384 5.087 4.480 0.075 -0.178 0.272 82 M C -2.264 174.061 176.300 0.041 0.000 1.012 82 M CA -0.358 54.974 55.300 0.053 0.000 0.986 82 M CB 3.811 36.413 32.600 0.003 0.000 1.740 82 M HN 0.081 8.416 8.290 0.075 0.000 0.472 83 V N 8.729 128.676 119.914 0.056 0.000 2.294 83 V HA 0.771 5.110 4.120 -0.012 -0.226 0.272 83 V C -0.676 175.507 176.094 0.148 0.000 1.027 83 V CA -1.864 60.449 62.300 0.022 0.000 0.823 83 V CB -0.345 31.401 31.823 -0.129 0.000 1.030 83 V HN 0.875 9.121 8.190 0.092 0.000 0.457 84 S N 7.529 123.291 115.700 0.103 0.000 2.584 84 S HA 0.146 4.707 4.470 0.152 0.000 0.273 84 S C -1.658 173.041 174.600 0.165 0.000 1.311 84 S CA -1.337 56.938 58.200 0.126 0.000 1.034 84 S CB 0.862 64.094 63.200 0.054 0.000 0.939 84 S HN 0.576 8.918 8.310 0.054 0.000 0.513 85 V N 4.374 124.411 119.914 0.205 0.000 2.808 85 V HA 0.552 4.978 4.120 0.161 -0.209 0.308 85 V C -1.866 174.326 176.094 0.163 0.000 1.099 85 V CA -1.341 61.084 62.300 0.208 0.000 0.920 85 V CB 4.187 36.197 31.823 0.312 0.000 1.014 85 V HN 0.147 8.445 8.190 0.180 0.000 0.425 86 K N 3.269 123.754 120.400 0.142 0.000 2.395 86 K HA 0.394 4.791 4.320 0.129 0.000 0.245 86 K C -2.294 174.430 176.600 0.207 0.000 1.017 86 K CA -2.137 54.229 56.287 0.132 0.000 0.852 86 K CB 4.593 37.136 32.500 0.073 0.000 1.311 86 K HN 0.465 8.678 8.250 0.134 0.117 0.452 87 Y N 0.879 121.188 120.300 0.015 0.000 2.274 87 Y HA 0.109 4.865 4.550 -0.010 -0.212 0.323 87 Y C -1.568 174.333 175.900 0.003 0.000 1.171 87 Y CA 0.221 58.324 58.100 0.004 0.000 1.163 87 Y CB 2.014 40.481 38.460 0.012 0.000 1.183 87 Y HN -0.333 8.049 8.280 0.169 0.000 0.424 88 A N 7.277 129.960 122.820 -0.228 0.000 2.914 88 A HA -0.272 3.937 4.320 -0.185 0.000 0.280 88 A C -0.771 176.788 177.584 -0.041 0.000 1.447 88 A CA 0.958 52.905 52.037 -0.149 0.000 0.759 88 A CB -1.062 17.872 19.000 -0.111 0.000 1.034 88 A HN 0.468 8.418 8.150 -0.333 0.000 0.529 89 D N -5.586 114.797 120.400 -0.029 0.000 2.870 89 D HA -0.346 4.291 4.640 -0.004 0.000 0.228 89 D C -1.782 174.528 176.300 0.017 0.000 1.147 89 D CA 1.623 55.620 54.000 -0.005 0.000 0.757 89 D CB -0.211 40.581 40.800 -0.012 0.000 1.091 89 D HN 0.321 8.664 8.370 -0.045 0.000 0.429 90 E N -3.094 117.132 120.200 0.043 0.000 2.343 90 E HA 0.212 4.582 4.350 0.034 0.000 0.260 90 E C -1.174 175.468 176.600 0.070 0.000 0.908 90 E CA -1.048 55.384 56.400 0.054 0.000 0.814 90 E CB 1.776 31.516 29.700 0.067 0.000 1.302 90 E HN -0.241 8.039 8.360 0.053 0.111 0.408 91 E N 4.938 125.163 120.200 0.043 0.000 2.603 91 E HA -0.249 4.136 4.350 0.057 0.000 0.242 91 E C 0.001 176.619 176.600 0.030 0.000 1.083 91 E CA 0.775 57.197 56.400 0.037 0.000 0.950 91 E CB -0.282 29.422 29.700 0.006 0.000 0.952 91 E HN 0.226 8.603 8.360 0.028 0.000 0.498 92 I N -0.160 120.444 120.570 0.057 0.000 3.058 92 I HA -0.065 4.248 4.170 0.038 -0.120 0.299 92 I C 0.460 176.561 176.117 -0.026 0.000 1.238 92 I CA -0.896 60.425 61.300 0.036 0.000 1.423 92 I CB -0.216 37.829 38.000 0.074 0.000 1.330 92 I HN -0.346 7.920 8.210 0.094 0.000 0.589 93 P HA -0.035 4.346 4.420 -0.065 0.000 0.239 93 P C -0.558 176.671 177.300 -0.118 0.000 1.184 93 P CA 1.324 64.387 63.100 -0.061 0.000 0.760 93 P CB -0.088 31.592 31.700 -0.034 0.000 0.884 94 R N -5.427 114.977 120.500 -0.160 0.000 2.437 94 R HA 0.272 4.433 4.340 -0.299 0.000 0.257 94 R C -1.264 174.397 176.300 -1.066 0.000 0.927 94 R CA -0.767 55.120 56.100 -0.354 0.000 1.078 94 R CB 0.924 31.241 30.300 0.027 0.000 1.161 94 R HN -0.066 8.033 8.270 -0.091 0.116 0.529 95 S N 0.484 115.806 115.700 -0.630 0.000 2.578 95 S HA 0.285 4.055 4.470 -1.167 0.000 0.301 95 S C -2.072 172.337 174.600 -0.318 0.000 1.091 95 S CA -2.611 55.229 58.200 -0.600 0.000 1.032 95 S CB 1.464 64.594 63.200 -0.117 0.000 1.064 95 S HN -0.605 7.353 8.310 -0.308 0.167 0.508 96 P HA 0.042 4.410 4.420 -0.087 0.000 0.282 96 P C -1.535 175.521 177.300 -0.407 0.000 1.286 96 P CA -0.170 62.813 63.100 -0.195 0.000 0.777 96 P CB 0.604 32.262 31.700 -0.070 0.000 1.184 97 F N -1.843 118.074 119.950 -0.054 0.000 2.460 97 F HA 0.175 4.668 4.527 -0.056 0.000 0.341 97 F C -0.345 175.424 175.800 -0.052 0.000 1.130 97 F CA -0.802 57.157 58.000 -0.068 0.000 0.962 97 F CB 2.823 41.752 39.000 -0.118 0.000 1.171 97 F HN -0.242 8.052 8.300 0.171 0.109 0.436 98 K N 5.877 126.335 120.400 0.096 0.000 2.292 98 K HA 0.097 4.457 4.320 0.065 0.000 0.290 98 K C -0.771 175.879 176.600 0.085 0.000 1.083 98 K CA 0.238 56.567 56.287 0.069 0.000 0.918 98 K CB -0.252 32.267 32.500 0.032 0.000 1.089 98 K HN 0.499 8.782 8.250 0.056 0.000 0.473 99 V N 6.113 126.082 119.914 0.093 0.000 2.326 99 V HA 0.090 4.247 4.120 0.063 0.000 0.281 99 V C -1.488 174.669 176.094 0.104 0.000 1.015 99 V CA -0.842 61.506 62.300 0.081 0.000 0.823 99 V CB 1.640 33.497 31.823 0.057 0.000 1.009 99 V HN -0.154 8.100 8.190 0.106 0.000 0.436 100 K N 8.953 129.399 120.400 0.077 0.000 2.262 100 K HA -0.018 4.488 4.320 0.119 -0.114 0.288 100 K C -0.498 176.134 176.600 0.054 0.000 1.090 100 K CA -0.332 56.003 56.287 0.081 0.000 0.918 100 K CB -0.323 32.212 32.500 0.059 0.000 1.139 100 K HN 0.338 8.624 8.250 0.060 0.000 0.462 101 V N 5.982 125.923 119.914 0.046 0.000 2.924 101 V HA -0.240 3.858 4.120 -0.038 0.000 0.305 101 V C -0.410 175.687 176.094 0.005 0.000 1.073 101 V CA 0.870 63.151 62.300 -0.031 0.000 1.098 101 V CB 0.530 32.237 31.823 -0.193 0.000 1.000 101 V HN 0.406 8.661 8.190 0.109 0.000 0.484 102 L N 4.344 125.561 121.223 -0.009 0.000 2.333 102 L HA 0.548 4.904 4.340 0.026 0.000 0.269 102 L C -2.283 174.595 176.870 0.013 0.000 1.010 102 L CA -3.422 51.424 54.840 0.010 0.000 0.818 102 L CB 2.811 44.873 42.059 0.007 0.000 1.306 102 L HN 0.569 8.675 8.230 -0.030 0.106 0.430 103 P HA 0.148 4.608 4.420 0.067 0.000 0.271 103 P C -0.030 177.310 177.300 0.066 0.000 1.233 103 P CA -0.023 63.117 63.100 0.067 0.000 0.764 103 P CB 0.334 32.087 31.700 0.089 0.000 0.825 104 T N 3.360 117.946 114.554 0.053 0.000 2.774 104 T HA -0.437 3.868 4.350 -0.075 0.000 0.264 104 T C -0.323 174.301 174.700 -0.127 0.000 1.037 104 T CA 3.840 65.914 62.100 -0.044 0.000 1.152 104 T CB 0.026 68.860 68.868 -0.057 0.000 0.842 104 T HN 0.296 8.575 8.240 0.064 0.000 0.483 105 Y N -0.375 119.922 120.300 -0.005 0.000 2.341 105 Y HA -0.053 4.494 4.550 -0.004 0.000 0.340 105 Y C -1.097 174.802 175.900 -0.001 0.000 0.997 105 Y CA -1.402 56.697 58.100 -0.003 0.000 1.149 105 Y CB 0.724 39.184 38.460 -0.000 0.000 1.171 105 Y HN -0.648 7.792 8.280 0.322 0.032 0.494 106 D N 2.686 123.143 120.400 0.095 0.000 2.295 106 D HA -0.005 4.671 4.640 0.059 0.000 0.248 106 D C -0.034 176.311 176.300 0.075 0.000 1.154 106 D CA -0.454 53.583 54.000 0.063 0.000 0.857 106 D CB 0.479 41.293 40.800 0.023 0.000 1.117 106 D HN 0.253 8.649 8.370 0.043 0.000 0.468 107 A N 5.055 127.913 122.820 0.063 0.000 2.990 107 A HA 0.132 4.487 4.320 0.057 0.000 0.282 107 A C -0.080 177.525 177.584 0.034 0.000 1.688 107 A CA -0.252 51.814 52.037 0.049 0.000 1.391 107 A CB -0.998 18.026 19.000 0.040 0.000 1.112 107 A HN 0.381 8.566 8.150 0.058 0.000 0.588 108 S N 0.000 115.720 115.700 0.034 0.000 2.498 108 S HA 0.000 4.482 4.470 0.020 0.000 0.327 108 S CA 0.000 58.214 58.200 0.024 0.000 1.107 108 S CB 0.000 63.213 63.200 0.021 0.000 0.593 108 S HN 0.000 8.302 8.310 0.042 0.033 0.517