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 1wwu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGFRV ERSQPASQPL TYESGPDEVR AWLEAKAFSP RIVENLGILT DATA SEQUENCE GPQLFSLNKE ELKKVCGEEG VRVYSQLTMQ KAFLEKQQSG SELSGPSSG 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 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 2.371 118.075 115.700 0.007 0.000 2.756 2 S HA 0.190 4.664 4.470 0.007 0.000 0.303 2 S C -0.333 174.272 174.600 0.009 0.000 1.135 2 S CA -0.151 58.054 58.200 0.008 0.000 1.066 2 S CB 1.951 65.156 63.200 0.009 0.000 1.008 2 S HN -0.229 8.086 8.310 0.008 0.000 0.482 3 S N 4.149 119.853 115.700 0.007 0.000 2.784 3 S HA -0.103 4.371 4.470 0.007 0.000 0.322 3 S C 0.153 174.759 174.600 0.010 0.000 1.234 3 S CA 0.965 59.169 58.200 0.008 0.000 1.064 3 S CB 0.501 63.705 63.200 0.006 0.000 0.787 3 S HN 0.406 8.720 8.310 0.007 0.000 0.506 4 G N 2.156 110.962 108.800 0.011 0.000 2.718 4 G HA2 0.113 4.081 3.960 0.014 0.000 0.295 4 G HA3 0.113 4.083 3.960 0.017 0.000 0.295 4 G C -1.680 173.229 174.900 0.014 0.000 1.421 4 G CA -0.159 44.949 45.100 0.014 0.000 0.902 4 G HN -0.184 8.111 8.290 0.009 0.000 0.501 5 S N 0.254 115.965 115.700 0.017 0.000 2.566 5 S HA 0.512 4.988 4.470 0.010 0.000 0.298 5 S C -1.073 173.543 174.600 0.027 0.000 1.083 5 S CA -0.211 57.998 58.200 0.016 0.000 0.978 5 S CB 0.744 63.951 63.200 0.012 0.000 1.073 5 S HN 0.025 8.347 8.310 0.020 0.000 0.491 6 S N 0.490 116.204 115.700 0.024 0.000 2.636 6 S HA 0.411 4.919 4.470 0.064 0.000 0.268 6 S C -1.727 172.880 174.600 0.013 0.000 1.159 6 S CA 0.108 58.338 58.200 0.049 0.000 0.815 6 S CB 1.482 64.730 63.200 0.080 0.000 1.130 6 S HN 0.168 8.482 8.310 0.007 0.000 0.471 7 G N -0.262 108.568 108.800 0.051 0.000 2.336 7 G HA2 0.452 4.167 3.960 -0.409 0.000 0.300 7 G HA3 0.452 4.328 3.960 -0.141 0.000 0.300 7 G C -2.719 172.206 174.900 0.041 0.000 1.375 7 G CA -0.780 44.238 45.100 -0.137 0.000 0.885 7 G HN 0.493 8.886 8.290 0.171 0.000 0.599 8 F N -2.725 117.234 119.950 0.015 0.000 2.680 8 F HA 0.235 4.772 4.527 0.017 0.000 0.315 8 F C -1.591 174.218 175.800 0.015 0.000 1.099 8 F CA -0.960 57.050 58.000 0.017 0.000 1.033 8 F CB 1.259 40.271 39.000 0.019 0.000 1.285 8 F HN -0.293 7.608 8.300 -0.665 0.000 0.457 9 R N 3.616 124.225 120.500 0.181 0.000 2.443 9 R HA 0.311 4.709 4.340 0.097 0.000 0.287 9 R C -1.207 175.167 176.300 0.124 0.000 1.425 9 R CA -0.325 55.841 56.100 0.109 0.000 1.300 9 R CB 0.446 30.771 30.300 0.042 0.000 1.129 9 R HN 0.115 8.497 8.270 0.187 0.000 0.577 10 V N 3.676 123.685 119.914 0.158 0.000 2.383 10 V HA 0.134 4.301 4.120 0.078 0.000 0.264 10 V C -0.768 175.377 176.094 0.085 0.000 1.001 10 V CA -0.232 62.131 62.300 0.105 0.000 0.828 10 V CB 0.773 32.653 31.823 0.094 0.000 1.069 10 V HN 0.271 8.596 8.190 0.225 0.000 0.451 11 E N 6.736 126.972 120.200 0.060 0.000 1.893 11 E HA 0.118 4.500 4.350 0.054 0.000 0.269 11 E C -0.999 175.616 176.600 0.026 0.000 1.129 11 E CA -0.109 56.318 56.400 0.044 0.000 0.904 11 E CB -0.503 29.217 29.700 0.034 0.000 1.077 11 E HN 0.267 8.660 8.360 0.054 0.000 0.407 12 R N 2.641 123.154 120.500 0.022 0.000 2.510 12 R HA 0.358 4.696 4.340 -0.003 0.000 0.294 12 R C -1.019 175.277 176.300 -0.005 0.000 1.056 12 R CA -0.096 56.005 56.100 0.003 0.000 0.918 12 R CB 0.922 31.222 30.300 -0.001 0.000 1.187 12 R HN -0.039 8.250 8.270 0.030 0.000 0.437 13 S N 2.944 118.635 115.700 -0.015 0.000 2.599 13 S HA 0.276 4.733 4.470 -0.022 0.000 0.294 13 S C -0.759 173.816 174.600 -0.042 0.000 1.094 13 S CA -0.477 57.709 58.200 -0.023 0.000 0.931 13 S CB 1.464 64.656 63.200 -0.012 0.000 1.093 13 S HN -0.004 8.297 8.310 -0.016 0.000 0.488 14 Q N 1.371 121.140 119.800 -0.052 0.000 2.365 14 Q HA 0.303 4.599 4.340 -0.072 0.000 0.269 14 Q C -1.139 174.826 176.000 -0.058 0.000 1.061 14 Q CA -2.210 53.551 55.803 -0.071 0.000 0.816 14 Q CB 1.029 29.704 28.738 -0.104 0.000 1.325 14 Q HN 0.167 8.409 8.270 -0.046 0.000 0.446 15 P HA -0.044 4.355 4.420 -0.035 0.000 0.217 15 P C -1.352 175.920 177.300 -0.046 0.000 1.151 15 P CA 0.379 63.452 63.100 -0.045 0.000 0.828 15 P CB 0.422 32.095 31.700 -0.044 0.000 0.788 16 A N -0.714 122.068 122.820 -0.063 0.000 2.371 16 A HA 0.255 4.549 4.320 -0.044 0.000 0.311 16 A C -1.810 175.724 177.584 -0.083 0.000 1.068 16 A CA -0.439 51.562 52.037 -0.061 0.000 0.744 16 A CB 1.876 20.841 19.000 -0.058 0.000 1.239 16 A HN -0.338 7.766 8.150 -0.076 0.000 0.435 17 S N 0.992 116.655 115.700 -0.061 0.000 2.653 17 S HA 0.112 4.507 4.470 -0.125 0.000 0.268 17 S C -0.971 173.632 174.600 0.006 0.000 1.153 17 S CA -0.541 57.620 58.200 -0.065 0.000 1.036 17 S CB 1.513 64.680 63.200 -0.055 0.000 1.103 17 S HN 0.125 8.411 8.310 -0.039 0.000 0.466 18 Q N 4.971 124.789 119.800 0.030 0.000 2.364 18 Q HA 0.154 4.539 4.340 0.076 0.000 0.267 18 Q C -1.543 174.594 176.000 0.228 0.000 0.999 18 Q CA -1.435 54.438 55.803 0.116 0.000 0.886 18 Q CB 0.000 28.814 28.738 0.127 0.000 1.243 18 Q HN 0.165 8.409 8.270 -0.045 0.000 0.415 19 P HA 0.018 4.514 4.420 0.127 0.000 0.271 19 P C -1.788 175.610 177.300 0.162 0.000 1.226 19 P CA -0.058 63.131 63.100 0.148 0.000 0.765 19 P CB 0.446 32.215 31.700 0.115 0.000 0.835 20 L N 4.473 125.771 121.223 0.126 0.000 2.356 20 L HA 0.239 4.602 4.340 0.038 0.000 0.277 20 L C -1.001 175.921 176.870 0.086 0.000 0.996 20 L CA -0.875 53.975 54.840 0.017 0.000 0.822 20 L CB 1.877 43.724 42.059 -0.353 0.000 1.256 20 L HN 0.018 8.324 8.230 0.126 0.000 0.413 21 T N -0.301 114.317 114.554 0.107 0.000 2.716 21 T HA 0.186 4.636 4.350 0.167 0.000 0.286 21 T C -0.510 174.282 174.700 0.153 0.000 1.052 21 T CA -1.877 60.323 62.100 0.166 0.000 1.024 21 T CB 2.474 71.454 68.868 0.186 0.000 1.349 21 T HN -0.225 8.060 8.240 0.075 0.000 0.525 22 Y N -2.345 118.009 120.300 0.089 0.000 2.457 22 Y HA -0.094 4.560 4.550 0.173 0.000 0.292 22 Y C 1.534 177.472 175.900 0.062 0.000 1.125 22 Y CA 2.067 60.222 58.100 0.092 0.000 1.254 22 Y CB -0.052 38.425 38.460 0.028 0.000 1.012 22 Y HN 0.338 8.946 8.280 0.547 0.000 0.555 23 E N -2.200 118.117 120.200 0.194 0.000 2.481 23 E HA 0.014 4.430 4.350 0.110 0.000 0.195 23 E C -0.511 176.138 176.600 0.081 0.000 1.047 23 E CA 0.257 56.726 56.400 0.116 0.000 0.867 23 E CB 0.220 29.975 29.700 0.092 0.000 0.858 23 E HN -0.463 7.988 8.360 0.211 0.036 0.513 24 S N 0.973 116.718 115.700 0.076 0.000 2.499 24 S HA 0.020 4.517 4.470 0.046 0.000 0.275 24 S C -0.548 174.063 174.600 0.019 0.000 1.257 24 S CA 0.469 58.696 58.200 0.044 0.000 1.050 24 S CB 0.884 64.105 63.200 0.035 0.000 0.937 24 S HN -0.843 7.348 8.310 0.097 0.178 0.490 25 G N 3.848 112.659 108.800 0.017 0.000 2.494 25 G HA2 0.220 4.183 3.960 0.004 0.000 0.270 25 G HA3 0.220 4.187 3.960 0.011 0.000 0.270 25 G C -1.133 173.760 174.900 -0.011 0.000 1.423 25 G CA -1.363 43.740 45.100 0.005 0.000 1.055 25 G HN 0.128 8.433 8.290 0.025 0.000 0.536 26 P HA 0.165 4.761 4.420 -0.034 -0.196 0.223 26 P C 0.678 177.978 177.300 -0.000 0.000 1.151 26 P CA 1.388 64.479 63.100 -0.016 0.000 0.787 26 P CB 0.537 32.229 31.700 -0.013 0.000 0.788 27 D N -3.173 117.232 120.400 0.009 0.000 2.178 27 D HA -0.236 4.414 4.640 0.017 0.000 0.202 27 D C 1.426 177.744 176.300 0.030 0.000 0.974 27 D CA 3.043 57.054 54.000 0.018 0.000 0.841 27 D CB 0.003 40.814 40.800 0.019 0.000 0.953 27 D HN 0.399 8.736 8.370 0.008 0.037 0.478 28 E N -1.370 118.849 120.200 0.032 0.000 2.166 28 E HA -0.020 4.368 4.350 0.064 0.000 0.192 28 E C 2.167 178.811 176.600 0.072 0.000 0.967 28 E CA 1.449 57.882 56.400 0.054 0.000 0.840 28 E CB 0.176 29.907 29.700 0.052 0.000 0.795 28 E HN -0.703 7.650 8.360 0.020 0.019 0.470 29 V N 1.561 121.488 119.914 0.021 0.000 2.380 29 V HA -0.548 3.555 4.120 -0.029 0.000 0.251 29 V C 1.697 177.847 176.094 0.094 0.000 1.063 29 V CA 4.686 66.986 62.300 -0.000 0.000 1.055 29 V CB -0.267 31.501 31.823 -0.092 0.000 0.657 29 V HN -0.117 8.072 8.190 -0.002 0.000 0.455 30 R N -1.069 119.472 120.500 0.068 0.000 2.092 30 R HA -0.308 4.079 4.340 0.078 0.000 0.231 30 R C 1.649 178.009 176.300 0.101 0.000 1.119 30 R CA 3.375 59.520 56.100 0.075 0.000 0.970 30 R CB -0.163 30.162 30.300 0.041 0.000 0.864 30 R HN -0.623 7.660 8.270 0.041 0.012 0.440 31 A N -0.260 122.624 122.820 0.105 0.000 1.873 31 A HA -0.204 4.151 4.320 0.059 0.000 0.215 31 A C 1.685 179.347 177.584 0.130 0.000 1.186 31 A CA 2.744 54.837 52.037 0.095 0.000 0.616 31 A CB -1.169 17.881 19.000 0.084 0.000 0.823 31 A HN -0.698 7.391 8.150 0.096 0.119 0.442 32 W N -0.669 120.635 121.300 0.007 0.000 2.321 32 W HA -0.451 4.220 4.660 0.018 0.000 0.306 32 W C 1.599 178.158 176.519 0.067 0.000 1.217 32 W CA 4.786 62.144 57.345 0.021 0.000 1.257 32 W CB -0.010 29.452 29.460 0.004 0.000 1.145 32 W HN -0.110 8.263 8.180 0.322 0.000 0.509 33 L N -3.094 118.274 121.223 0.243 0.000 1.994 33 L HA -0.585 3.804 4.340 0.082 0.000 0.208 33 L C 2.526 179.404 176.870 0.012 0.000 1.071 33 L CA 3.280 58.211 54.840 0.150 0.000 0.745 33 L CB -0.596 41.605 42.059 0.237 0.000 0.892 33 L HN -0.790 7.670 8.230 0.390 0.004 0.431 34 E N -1.530 118.678 120.200 0.014 0.000 2.097 34 E HA -0.432 3.910 4.350 -0.012 0.000 0.196 34 E C 2.467 179.002 176.600 -0.108 0.000 1.000 34 E CA 2.965 59.349 56.400 -0.028 0.000 0.804 34 E CB -0.226 29.471 29.700 -0.006 0.000 0.740 34 E HN -0.589 7.806 8.360 0.057 0.000 0.454 35 A N -1.639 121.094 122.820 -0.145 0.000 1.917 35 A HA -0.232 4.007 4.320 -0.135 0.000 0.219 35 A C 1.094 178.506 177.584 -0.287 0.000 1.182 35 A CA 2.703 54.623 52.037 -0.195 0.000 0.633 35 A CB -0.506 18.370 19.000 -0.207 0.000 0.819 35 A HN 0.005 8.080 8.150 -0.110 0.009 0.448 36 K N -4.281 115.861 120.400 -0.430 0.000 2.305 36 K HA -0.091 3.939 4.320 -0.482 0.000 0.199 36 K C 0.179 176.486 176.600 -0.487 0.000 1.047 36 K CA -0.102 55.842 56.287 -0.572 0.000 0.976 36 K CB 0.630 32.547 32.500 -0.972 0.000 0.765 36 K HN -0.494 7.378 8.250 -0.453 0.107 0.474 37 A N -2.245 120.387 122.820 -0.312 0.000 3.002 37 A HA -0.265 4.031 4.320 -0.107 -0.041 0.272 37 A C -0.438 177.041 177.584 -0.175 0.000 1.421 37 A CA 0.728 52.650 52.037 -0.191 0.000 0.766 37 A CB -2.806 16.089 19.000 -0.176 0.000 1.034 37 A HN -0.393 7.452 8.150 -0.249 0.155 0.541 38 F N -1.507 118.376 119.950 -0.113 0.000 1.997 38 F HA -0.323 4.159 4.527 -0.074 0.000 0.296 38 F C -0.614 175.159 175.800 -0.044 0.000 1.160 38 F CA 3.333 61.287 58.000 -0.075 0.000 1.176 38 F CB 0.798 39.760 39.000 -0.064 0.000 0.964 38 F HN -0.715 7.569 8.300 -0.027 0.000 0.484 39 S N -6.670 109.145 115.700 0.191 0.000 2.552 39 S HA 0.242 4.750 4.470 0.063 0.000 0.272 39 S C -1.989 172.647 174.600 0.062 0.000 1.150 39 S CA -1.425 56.831 58.200 0.094 0.000 0.849 39 S CB 2.802 66.054 63.200 0.086 0.000 1.113 39 S HN -0.722 7.726 8.310 0.231 0.000 0.458 40 P HA 0.129 4.563 4.420 0.022 0.000 0.230 40 P C 0.210 177.521 177.300 0.020 0.000 1.158 40 P CA 1.465 64.579 63.100 0.023 0.000 0.769 40 P CB 0.482 32.190 31.700 0.013 0.000 0.807 41 R N -0.970 119.543 120.500 0.021 0.000 2.103 41 R HA -0.098 4.248 4.340 0.009 0.000 0.212 41 R C 1.263 177.568 176.300 0.009 0.000 1.107 41 R CA 2.189 58.296 56.100 0.012 0.000 1.025 41 R CB -0.440 29.866 30.300 0.009 0.000 0.929 41 R HN 0.172 8.397 8.270 0.028 0.062 0.456 42 I N -4.153 116.424 120.570 0.012 0.000 2.454 42 I HA -0.231 3.926 4.170 -0.021 0.000 0.254 42 I C 1.283 177.401 176.117 0.003 0.000 1.156 42 I CA 2.332 63.628 61.300 -0.008 0.000 1.433 42 I CB -0.939 37.043 38.000 -0.030 0.000 1.082 42 I HN -0.415 7.810 8.210 0.025 0.000 0.432 43 V N 1.304 121.236 119.914 0.031 0.000 2.358 43 V HA -0.468 3.685 4.120 0.056 0.000 0.246 43 V C 1.960 178.067 176.094 0.022 0.000 1.047 43 V CA 4.740 67.064 62.300 0.041 0.000 1.035 43 V CB -1.026 30.826 31.823 0.048 0.000 0.658 43 V HN -0.334 7.854 8.190 0.039 0.025 0.452 44 E N -2.704 117.504 120.200 0.013 0.000 2.158 44 E HA -0.201 4.153 4.350 0.008 0.000 0.191 44 E C 1.725 178.324 176.600 -0.003 0.000 0.982 44 E CA 2.454 58.858 56.400 0.006 0.000 0.823 44 E CB -0.571 29.132 29.700 0.005 0.000 0.766 44 E HN -0.399 7.970 8.360 0.014 0.000 0.468 45 N N -1.734 116.962 118.700 -0.007 0.000 2.135 45 N HA -0.080 4.651 4.740 -0.015 0.000 0.186 45 N C 2.325 177.819 175.510 -0.026 0.000 1.027 45 N CA 2.550 55.590 53.050 -0.017 0.000 0.849 45 N CB 0.984 39.459 38.487 -0.020 0.000 1.002 45 N HN -0.080 8.298 8.380 -0.004 0.000 0.425 46 L N -3.504 117.701 121.223 -0.030 0.000 2.592 46 L HA 0.147 4.452 4.340 -0.058 0.000 0.227 46 L C 1.446 178.295 176.870 -0.036 0.000 1.127 46 L CA 0.800 55.612 54.840 -0.048 0.000 0.884 46 L CB -0.345 41.675 42.059 -0.065 0.000 1.065 46 L HN 0.269 8.368 8.230 -0.023 0.118 0.457 47 G N -1.566 107.227 108.800 -0.012 0.000 3.026 47 G HA2 -0.014 3.949 3.960 0.005 0.000 0.208 47 G HA3 -0.014 4.091 3.960 0.011 -0.138 0.208 47 G C -0.050 174.844 174.900 -0.010 0.000 1.169 47 G CA 0.934 46.034 45.100 -0.000 0.000 0.788 47 G HN -0.370 7.740 8.290 -0.008 0.176 0.533 48 I N -7.153 113.405 120.570 -0.020 0.000 4.035 48 I HA 0.271 4.434 4.170 -0.012 0.000 0.321 48 I C -0.255 175.845 176.117 -0.028 0.000 1.289 48 I CA -0.544 60.745 61.300 -0.018 0.000 1.236 48 I CB 0.916 38.907 38.000 -0.015 0.000 1.076 48 I HN -0.951 7.151 8.210 -0.026 0.092 0.418 49 L N 0.679 121.876 121.223 -0.044 0.000 2.418 49 L HA 0.132 4.447 4.340 -0.041 0.000 0.265 49 L C 0.530 177.360 176.870 -0.068 0.000 1.143 49 L CA -0.709 54.097 54.840 -0.057 0.000 0.809 49 L CB 0.786 42.798 42.059 -0.078 0.000 1.124 49 L HN -0.913 7.288 8.230 -0.049 0.000 0.456 50 T N -3.755 110.765 114.554 -0.057 0.000 2.729 50 T HA 0.094 4.508 4.350 -0.045 -0.090 0.298 50 T C 1.433 176.073 174.700 -0.100 0.000 1.013 50 T CA -0.693 61.376 62.100 -0.051 0.000 0.957 50 T CB 1.400 70.260 68.868 -0.014 0.000 1.130 50 T HN -0.314 7.900 8.240 -0.044 0.000 0.526 51 G N -0.434 108.322 108.800 -0.073 0.000 2.514 51 G HA2 -0.196 3.624 3.960 -0.233 0.000 0.217 51 G HA3 -0.196 3.802 3.960 -0.029 -0.056 0.217 51 G C -0.487 174.353 174.900 -0.101 0.000 1.198 51 G CA 2.675 47.706 45.100 -0.114 0.000 0.780 51 G HN 0.116 8.389 8.290 -0.029 0.000 0.565 52 P HA -0.121 4.378 4.420 0.133 0.000 0.216 52 P C 1.560 178.888 177.300 0.048 0.000 1.153 52 P CA 2.403 65.566 63.100 0.106 0.000 0.844 52 P CB -0.494 31.320 31.700 0.189 0.000 0.787 53 Q N -2.762 117.038 119.800 0.001 0.000 2.152 53 Q HA -0.368 3.976 4.340 0.007 0.000 0.206 53 Q C 2.325 178.287 176.000 -0.064 0.000 0.985 53 Q CA 3.020 58.812 55.803 -0.020 0.000 0.863 53 Q CB -0.485 28.236 28.738 -0.029 0.000 0.904 53 Q HN -0.654 7.617 8.270 0.003 0.000 0.422 54 L N -1.469 119.659 121.223 -0.159 0.000 2.007 54 L HA -0.202 4.031 4.340 -0.179 0.000 0.205 54 L C 1.766 178.497 176.870 -0.231 0.000 1.073 54 L CA 2.876 57.560 54.840 -0.261 0.000 0.744 54 L CB -0.036 41.744 42.059 -0.465 0.000 0.898 54 L HN -0.436 7.668 8.230 -0.180 0.017 0.435 55 F N -2.379 117.467 119.950 -0.173 0.000 2.236 55 F HA -0.343 4.101 4.527 -0.139 0.000 0.302 55 F C 1.678 177.454 175.800 -0.041 0.000 1.073 55 F CA 2.945 60.854 58.000 -0.151 0.000 1.336 55 F CB -0.853 37.978 39.000 -0.281 0.000 1.040 55 F HN -0.509 7.528 8.300 -0.438 0.000 0.507 56 S N -2.605 113.172 115.700 0.129 0.000 2.442 56 S HA -0.219 4.324 4.470 0.123 0.000 0.236 56 S C 0.339 174.976 174.600 0.061 0.000 1.007 56 S CA 1.860 60.117 58.200 0.096 0.000 0.965 56 S CB 0.216 63.453 63.200 0.063 0.000 0.773 56 S HN -0.108 8.218 8.310 0.084 0.035 0.504 57 L N 1.907 123.150 121.223 0.033 0.000 2.462 57 L HA -0.214 4.119 4.340 -0.013 0.000 0.272 57 L C -0.959 175.919 176.870 0.014 0.000 1.166 57 L CA 0.365 55.206 54.840 0.002 0.000 0.880 57 L CB -0.126 41.914 42.059 -0.031 0.000 1.142 57 L HN -0.336 7.732 8.230 0.016 0.172 0.473 58 N N 1.673 120.338 118.700 -0.060 0.000 2.463 58 N HA 0.024 4.680 4.740 -0.139 0.000 0.270 58 N C 0.690 175.964 175.510 -0.394 0.000 1.205 58 N CA -1.844 51.095 53.050 -0.184 0.000 0.974 58 N CB 0.999 39.404 38.487 -0.136 0.000 1.197 58 N HN -0.151 8.196 8.380 -0.056 0.000 0.504 59 K N 1.746 121.610 120.400 -0.894 0.000 2.030 59 K HA -0.558 3.226 4.320 -0.894 0.000 0.222 59 K C 1.344 177.746 176.600 -0.329 0.000 1.056 59 K CA 4.491 60.284 56.287 -0.825 0.000 0.957 59 K CB -0.213 31.814 32.500 -0.787 0.000 0.727 59 K HN 0.570 8.116 8.250 -1.174 0.000 0.452 60 E N -3.195 116.861 120.200 -0.240 0.000 2.086 60 E HA -0.459 3.825 4.350 -0.110 0.000 0.200 60 E C 2.347 178.882 176.600 -0.108 0.000 1.012 60 E CA 2.781 59.101 56.400 -0.134 0.000 0.812 60 E CB -0.859 28.781 29.700 -0.100 0.000 0.743 60 E HN 0.240 8.440 8.360 -0.266 0.000 0.453 61 E N -0.125 120.006 120.200 -0.114 0.000 2.012 61 E HA -0.302 4.010 4.350 -0.063 0.000 0.197 61 E C 2.579 179.133 176.600 -0.077 0.000 1.007 61 E CA 2.671 59.023 56.400 -0.081 0.000 0.816 61 E CB -0.263 29.395 29.700 -0.071 0.000 0.762 61 E HN -0.041 8.511 8.360 -0.139 -0.275 0.451 62 L N -1.773 119.395 121.223 -0.091 0.000 2.129 62 L HA -0.356 3.945 4.340 -0.066 0.000 0.212 62 L C 2.698 179.531 176.870 -0.061 0.000 1.087 62 L CA 3.340 58.137 54.840 -0.071 0.000 0.757 62 L CB -0.347 41.683 42.059 -0.049 0.000 0.896 62 L HN 0.280 8.439 8.230 -0.118 0.000 0.434 63 K N -2.383 117.978 120.400 -0.066 0.000 2.228 63 K HA -0.237 4.150 4.320 -0.031 -0.087 0.202 63 K C 1.400 177.978 176.600 -0.037 0.000 1.051 63 K CA 2.754 59.015 56.287 -0.045 0.000 0.960 63 K CB -0.194 32.278 32.500 -0.047 0.000 0.743 63 K HN 0.225 8.309 8.250 -0.093 0.110 0.458 64 K N -1.438 118.936 120.400 -0.044 0.000 2.103 64 K HA -0.217 4.086 4.320 -0.029 0.000 0.204 64 K C 1.817 178.399 176.600 -0.029 0.000 1.052 64 K CA 2.861 59.127 56.287 -0.034 0.000 0.945 64 K CB 0.163 32.641 32.500 -0.037 0.000 0.722 64 K HN -0.355 7.706 8.250 -0.055 0.157 0.443 65 V N -1.528 118.365 119.914 -0.035 0.000 2.575 65 V HA -0.052 4.053 4.120 -0.025 0.000 0.242 65 V C 0.075 176.152 176.094 -0.028 0.000 1.045 65 V CA 1.900 64.181 62.300 -0.031 0.000 1.065 65 V CB 0.990 32.791 31.823 -0.037 0.000 0.717 65 V HN -0.244 7.921 8.190 -0.042 0.000 0.467 66 C N -2.850 116.429 119.300 -0.035 0.000 2.626 66 C HA 0.052 4.498 4.460 -0.024 0.000 0.266 66 C C 1.051 176.033 174.990 -0.013 0.000 1.317 66 C CA 0.327 59.327 59.018 -0.030 0.000 1.716 66 C CB 0.705 28.412 27.740 -0.054 0.000 1.819 66 C HN 0.208 8.300 8.230 -0.042 0.112 0.578 67 G N 1.978 110.769 108.800 -0.014 0.000 2.620 67 G HA2 -0.513 3.501 3.960 -0.010 0.000 0.315 67 G HA3 -0.513 3.445 3.960 -0.002 0.000 0.315 67 G C 0.171 175.070 174.900 -0.001 0.000 1.179 67 G CA 1.641 46.737 45.100 -0.007 0.000 0.971 67 G HN -0.605 7.548 8.290 -0.021 0.124 0.544 68 E N 4.309 124.515 120.200 0.010 0.000 2.102 68 E HA -0.144 4.216 4.350 0.016 0.000 0.190 68 E C 2.082 178.703 176.600 0.034 0.000 0.971 68 E CA 1.918 58.330 56.400 0.020 0.000 0.821 68 E CB -0.305 29.409 29.700 0.022 0.000 0.777 68 E HN 0.134 8.500 8.360 0.011 0.000 0.460 69 E N -0.242 119.983 120.200 0.041 0.000 2.130 69 E HA -0.273 4.135 4.350 0.097 0.000 0.196 69 E C 2.388 179.019 176.600 0.053 0.000 0.998 69 E CA 2.381 58.824 56.400 0.072 0.000 0.806 69 E CB -0.546 29.203 29.700 0.083 0.000 0.738 69 E HN -0.286 8.093 8.360 0.033 0.000 0.459 70 G N -0.753 108.051 108.800 0.005 0.000 2.624 70 G HA2 -0.392 3.524 3.960 -0.075 0.000 0.221 70 G HA3 -0.392 3.686 3.960 -0.023 -0.132 0.221 70 G C 1.163 176.087 174.900 0.039 0.000 1.169 70 G CA 2.296 47.384 45.100 -0.019 0.000 0.771 70 G HN -0.613 7.566 8.290 0.002 0.112 0.598 71 V N 2.419 122.369 119.914 0.060 0.000 2.363 71 V HA -0.517 3.671 4.120 0.113 0.000 0.254 71 V C 2.219 178.408 176.094 0.158 0.000 1.074 71 V CA 3.399 65.762 62.300 0.105 0.000 1.069 71 V CB -0.823 31.049 31.823 0.081 0.000 0.659 71 V HN -0.615 7.601 8.190 0.040 -0.002 0.455 72 R N -0.820 119.777 120.500 0.163 0.000 2.073 72 R HA -0.240 4.228 4.340 0.213 0.000 0.229 72 R C 2.408 178.900 176.300 0.321 0.000 1.120 72 R CA 3.313 59.566 56.100 0.256 0.000 0.967 72 R CB -0.000 30.494 30.300 0.323 0.000 0.862 72 R HN -0.053 8.170 8.270 0.135 0.128 0.436 73 V N 0.248 120.200 119.914 0.064 0.000 2.287 73 V HA -0.588 3.060 4.120 -0.786 0.000 0.248 73 V C 1.682 177.821 176.094 0.075 0.000 1.053 73 V CA 4.865 66.963 62.300 -0.337 0.000 1.027 73 V CB -0.099 31.368 31.823 -0.594 0.000 0.646 73 V HN -0.534 7.588 8.190 0.013 0.076 0.447 74 Y N -0.146 120.152 120.300 -0.004 0.000 2.181 74 Y HA -0.502 4.068 4.550 0.033 0.000 0.288 74 Y C 1.599 177.558 175.900 0.099 0.000 1.146 74 Y CA 3.183 61.307 58.100 0.041 0.000 1.164 74 Y CB -0.214 38.258 38.460 0.020 0.000 0.982 74 Y HN 0.401 8.800 8.280 0.198 0.000 0.515 75 S N -2.628 113.132 115.700 0.101 0.000 2.400 75 S HA -0.323 4.100 4.470 -0.078 0.000 0.232 75 S C 2.593 177.222 174.600 0.048 0.000 1.025 75 S CA 3.232 61.450 58.200 0.029 0.000 0.993 75 S CB -0.440 62.825 63.200 0.109 0.000 0.808 75 S HN -0.595 7.767 8.310 0.216 0.078 0.478 76 Q N 0.330 120.247 119.800 0.194 0.000 2.204 76 Q HA -0.104 4.358 4.340 0.204 0.000 0.198 76 Q C 2.484 178.674 176.000 0.317 0.000 0.946 76 Q CA 1.650 57.637 55.803 0.306 0.000 0.859 76 Q CB 0.224 29.286 28.738 0.540 0.000 0.946 76 Q HN -0.554 7.738 8.270 0.254 0.130 0.474 77 L N 0.356 121.724 121.223 0.242 0.000 1.955 77 L HA -0.415 3.997 4.340 0.120 0.000 0.213 77 L C 1.905 178.808 176.870 0.055 0.000 1.072 77 L CA 3.571 58.491 54.840 0.134 0.000 0.755 77 L CB -0.262 41.837 42.059 0.065 0.000 0.888 77 L HN 0.533 8.818 8.230 0.220 0.077 0.432 78 T N -1.183 113.272 114.554 -0.165 0.000 2.649 78 T HA -0.529 3.723 4.350 -0.163 0.000 0.268 78 T C 1.426 176.073 174.700 -0.089 0.000 1.036 78 T CA 4.377 66.352 62.100 -0.208 0.000 1.157 78 T CB 0.008 68.630 68.868 -0.408 0.000 0.861 78 T HN -0.258 7.776 8.240 -0.343 0.000 0.445 79 M N -1.454 118.120 119.600 -0.044 0.000 2.106 79 M HA -0.388 4.080 4.480 -0.021 0.000 0.259 79 M C 2.261 178.594 176.300 0.055 0.000 1.068 79 M CA 3.429 58.733 55.300 0.007 0.000 1.100 79 M CB -0.988 31.633 32.600 0.036 0.000 1.351 79 M HN -0.462 7.793 8.290 -0.053 0.003 0.404 80 Q N -0.848 118.999 119.800 0.079 0.000 2.046 80 Q HA -0.273 4.119 4.340 0.087 0.000 0.200 80 Q C 2.101 178.135 176.000 0.056 0.000 0.975 80 Q CA 3.162 59.019 55.803 0.089 0.000 0.836 80 Q CB -0.444 28.352 28.738 0.097 0.000 0.896 80 Q HN -0.146 8.088 8.270 0.103 0.097 0.428 81 K N 0.123 120.444 120.400 -0.132 0.000 2.015 81 K HA -0.509 3.547 4.320 -0.439 0.000 0.216 81 K C 2.316 178.881 176.600 -0.059 0.000 1.052 81 K CA 3.891 60.025 56.287 -0.255 0.000 0.937 81 K CB -0.247 32.078 32.500 -0.291 0.000 0.719 81 K HN -0.121 8.067 8.250 -0.102 0.000 0.446 82 A N -1.473 121.334 122.820 -0.022 0.000 1.917 82 A HA -0.213 4.310 4.320 -0.032 -0.222 0.219 82 A C 2.008 179.615 177.584 0.038 0.000 1.182 82 A CA 2.845 54.880 52.037 -0.002 0.000 0.633 82 A CB -0.647 18.351 19.000 -0.004 0.000 0.819 82 A HN -0.170 7.958 8.150 -0.036 0.000 0.448 83 F N -1.500 118.423 119.950 -0.046 0.000 2.171 83 F HA -0.337 4.179 4.527 -0.017 0.000 0.300 83 F C 0.521 176.308 175.800 -0.023 0.000 1.090 83 F CA 2.646 60.633 58.000 -0.022 0.000 1.293 83 F CB 0.271 39.271 39.000 0.001 0.000 1.013 83 F HN -0.954 7.397 8.300 0.237 0.091 0.486 84 L N -3.120 118.116 121.223 0.022 0.000 2.072 84 L HA -0.462 3.726 4.340 -0.253 0.000 0.205 84 L C 2.434 179.200 176.870 -0.173 0.000 1.079 84 L CA 2.565 57.353 54.840 -0.086 0.000 0.752 84 L CB -0.377 41.758 42.059 0.126 0.000 0.906 84 L HN -0.089 8.155 8.230 0.208 0.110 0.436 85 E N -1.260 118.863 120.200 -0.128 0.000 2.086 85 E HA -0.330 3.921 4.350 -0.165 0.000 0.200 85 E C 1.533 178.034 176.600 -0.165 0.000 1.012 85 E CA 2.845 59.159 56.400 -0.143 0.000 0.812 85 E CB -0.181 29.456 29.700 -0.104 0.000 0.743 85 E HN -0.004 8.309 8.360 -0.078 0.000 0.453 86 K N -4.706 115.576 120.400 -0.197 0.000 3.101 86 K HA 0.124 4.352 4.320 -0.153 0.000 0.229 86 K C -0.504 175.925 176.600 -0.285 0.000 1.232 86 K CA -0.398 55.772 56.287 -0.195 0.000 1.210 86 K CB -0.735 31.675 32.500 -0.149 0.000 1.284 86 K HN -0.742 7.379 8.250 -0.208 0.004 0.448 87 Q N 0.731 120.353 119.800 -0.295 0.000 2.388 87 Q HA 0.018 4.108 4.340 -0.415 0.000 0.204 87 Q C 0.430 176.326 176.000 -0.173 0.000 0.946 87 Q CA 1.527 57.140 55.803 -0.318 0.000 0.880 87 Q CB 1.960 30.510 28.738 -0.314 0.000 0.997 87 Q HN -0.193 7.856 8.270 -0.242 0.076 0.552 88 Q N 0.416 120.136 119.800 -0.133 0.000 2.560 88 Q HA 0.200 4.493 4.340 -0.078 0.000 0.238 88 Q C -0.725 175.224 176.000 -0.085 0.000 1.079 88 Q CA -1.278 54.471 55.803 -0.090 0.000 0.866 88 Q CB -0.716 27.979 28.738 -0.071 0.000 1.153 88 Q HN 0.082 8.264 8.270 -0.146 0.000 0.530 89 S N 4.287 119.941 115.700 -0.077 0.000 2.670 89 S HA -0.219 4.208 4.470 -0.073 0.000 0.308 89 S C 0.505 175.073 174.600 -0.054 0.000 1.232 89 S CA 1.151 59.312 58.200 -0.065 0.000 1.126 89 S CB 0.057 63.225 63.200 -0.054 0.000 0.897 89 S HN 0.258 8.523 8.310 -0.076 0.000 0.508 90 G N 4.308 113.074 108.800 -0.056 0.000 4.275 90 G HA2 -0.121 3.814 3.960 -0.041 0.000 0.226 90 G HA3 -0.121 3.812 3.960 -0.046 0.000 0.226 90 G C -0.767 174.101 174.900 -0.053 0.000 1.391 90 G CA -0.455 44.616 45.100 -0.048 0.000 1.225 90 G HN 0.083 8.335 8.290 -0.064 0.000 0.627 91 S N 1.418 117.084 115.700 -0.057 0.000 2.549 91 S HA -0.106 4.322 4.470 -0.069 0.000 0.286 91 S C -0.398 174.174 174.600 -0.048 0.000 1.314 91 S CA 0.515 58.679 58.200 -0.060 0.000 1.062 91 S CB 0.703 63.866 63.200 -0.062 0.000 0.865 91 S HN -0.213 8.062 8.310 -0.057 0.000 0.498 92 E N 4.515 124.687 120.200 -0.048 0.000 2.063 92 E HA 0.028 4.358 4.350 -0.034 0.000 0.265 92 E C -0.283 176.296 176.600 -0.036 0.000 0.919 92 E CA -0.494 55.883 56.400 -0.038 0.000 0.756 92 E CB 0.262 29.940 29.700 -0.036 0.000 1.120 92 E HN 0.260 8.587 8.360 -0.055 0.000 0.414 93 L N 2.028 123.233 121.223 -0.031 0.000 3.742 93 L HA -0.301 4.024 4.340 -0.025 0.000 0.431 93 L C -1.640 175.211 176.870 -0.031 0.000 1.220 93 L CA 0.605 55.428 54.840 -0.028 0.000 0.863 93 L CB -1.589 40.456 42.059 -0.023 0.000 1.751 93 L HN 0.313 8.525 8.230 -0.030 0.000 0.922 94 S N -2.683 112.994 115.700 -0.037 0.000 2.549 94 S HA 0.329 4.777 4.470 -0.037 0.000 0.280 94 S C -1.044 173.530 174.600 -0.043 0.000 1.109 94 S CA -0.657 57.518 58.200 -0.042 0.000 0.905 94 S CB 2.375 65.541 63.200 -0.056 0.000 1.081 94 S HN -0.472 7.807 8.310 -0.039 0.008 0.477 95 G N 0.559 109.335 108.800 -0.039 0.000 2.344 95 G HA2 -0.016 3.918 3.960 -0.043 0.000 0.282 95 G HA3 -0.016 3.924 3.960 -0.033 0.000 0.282 95 G C -3.184 171.699 174.900 -0.028 0.000 1.281 95 G CA -0.192 44.886 45.100 -0.036 0.000 0.877 95 G HN 0.002 8.270 8.290 -0.037 0.000 0.494 96 P HA 0.217 4.628 4.420 -0.015 0.000 0.270 96 P C -0.721 176.571 177.300 -0.013 0.000 1.242 96 P CA -0.410 62.680 63.100 -0.016 0.000 0.768 96 P CB 0.658 32.350 31.700 -0.013 0.000 0.820 97 S N 2.782 118.476 115.700 -0.010 0.000 2.356 97 S HA -0.162 4.302 4.470 -0.010 0.000 0.223 97 S C 0.684 175.281 174.600 -0.006 0.000 1.032 97 S CA 1.595 59.790 58.200 -0.008 0.000 1.005 97 S CB 0.355 63.551 63.200 -0.007 0.000 0.867 97 S HN 0.407 8.710 8.310 -0.010 0.000 0.449 98 S N -0.463 115.235 115.700 -0.003 0.000 2.526 98 S HA 0.184 4.653 4.470 -0.002 0.000 0.293 98 S C -0.852 173.748 174.600 0.000 0.000 1.092 98 S CA -0.318 57.881 58.200 -0.001 0.000 0.980 98 S CB 0.709 63.909 63.200 0.001 0.000 1.048 98 S HN -0.467 7.841 8.310 -0.003 0.000 0.483 99 G N 0.000 108.801 108.800 0.001 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 99 G CA 0.000 45.102 45.100 0.003 0.000 0.502 99 G HN 0.000 8.290 8.290 0.000 0.000 0.925