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 2yqi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNAP KRPPSGFFLF CSEFRPKIKS TNPGISIGDV AKKLGEMWNN DATA SEQUENCE LNDSEKQPYI TKAAKLKEKY EKDVADYKSK G 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.375 116.068 115.700 -0.012 0.000 2.542 2 S HA 0.196 4.655 4.470 -0.018 0.000 0.293 2 S C -0.209 174.371 174.600 -0.034 0.000 1.089 2 S CA -0.363 57.825 58.200 -0.021 0.000 0.961 2 S CB 1.641 64.829 63.200 -0.021 0.000 1.062 2 S HN -0.039 8.264 8.310 -0.012 0.000 0.483 3 S N 4.040 119.709 115.700 -0.051 0.000 2.466 3 S HA 0.192 4.629 4.470 -0.055 0.000 0.313 3 S C -0.416 174.127 174.600 -0.095 0.000 1.078 3 S CA 0.141 58.300 58.200 -0.069 0.000 1.115 3 S CB 0.348 63.500 63.200 -0.080 0.000 1.006 3 S HN 0.367 8.645 8.310 -0.053 0.000 0.487 4 G N 3.771 112.524 108.800 -0.078 0.000 3.194 4 G HA2 0.357 4.249 3.960 -0.113 0.000 0.160 4 G HA3 0.357 4.277 3.960 -0.067 0.000 0.160 4 G C -1.812 173.038 174.900 -0.082 0.000 1.267 4 G CA -0.394 44.654 45.100 -0.086 0.000 0.962 4 G HN 0.230 8.484 8.290 -0.060 0.000 0.612 5 S N -1.295 114.368 115.700 -0.063 0.000 2.558 5 S HA 0.131 4.572 4.470 -0.049 0.000 0.277 5 S C -0.466 174.113 174.600 -0.036 0.000 1.143 5 S CA -0.475 57.694 58.200 -0.051 0.000 0.865 5 S CB 1.684 64.852 63.200 -0.053 0.000 1.102 5 S HN -0.121 8.155 8.310 -0.056 0.000 0.454 6 S N 3.579 119.259 115.700 -0.033 0.000 2.652 6 S HA 0.168 4.632 4.470 -0.011 0.000 0.267 6 S C 0.425 175.021 174.600 -0.007 0.000 1.201 6 S CA 0.004 58.194 58.200 -0.016 0.000 0.996 6 S CB 0.811 64.007 63.200 -0.007 0.000 1.054 6 S HN 0.254 8.536 8.310 -0.046 0.000 0.561 7 G N 0.650 109.455 108.800 0.009 0.000 2.505 7 G HA2 -0.072 3.893 3.960 0.009 0.000 0.214 7 G HA3 -0.072 3.900 3.960 0.020 0.000 0.214 7 G C -0.038 174.880 174.900 0.029 0.000 1.237 7 G CA 1.242 46.352 45.100 0.016 0.000 0.802 7 G HN 0.210 8.508 8.290 0.013 0.000 0.549 8 N N 0.171 118.904 118.700 0.055 0.000 2.000 8 N HA -0.242 4.547 4.740 0.082 0.000 0.198 8 N C -0.219 175.342 175.510 0.084 0.000 1.057 8 N CA 0.902 54.011 53.050 0.098 0.000 0.858 8 N CB -0.076 38.511 38.487 0.168 0.000 1.057 8 N HN -0.049 8.366 8.380 0.057 0.000 0.423 9 A N -0.216 122.610 122.820 0.009 0.000 2.561 9 A HA -0.037 4.092 4.320 -0.317 0.000 0.234 9 A C -1.567 175.964 177.584 -0.088 0.000 1.055 9 A CA -1.046 50.850 52.037 -0.236 0.000 0.756 9 A CB -0.238 18.466 19.000 -0.493 0.000 0.986 9 A HN -0.072 8.106 8.150 0.045 0.000 0.505 10 P HA 0.072 4.529 4.420 0.062 0.000 0.272 10 P C -1.616 175.813 177.300 0.214 0.000 1.223 10 P CA -0.753 62.399 63.100 0.085 0.000 0.784 10 P CB 1.079 32.822 31.700 0.073 0.000 0.923 11 K N -0.327 120.151 120.400 0.129 0.000 2.326 11 K HA -0.147 4.154 4.320 -0.032 0.000 0.275 11 K C 0.008 176.479 176.600 -0.216 0.000 1.018 11 K CA -0.266 56.012 56.287 -0.014 0.000 0.962 11 K CB 0.161 32.622 32.500 -0.066 0.000 0.953 11 K HN -0.106 8.202 8.250 0.098 0.000 0.475 12 R N 2.309 122.560 120.500 -0.415 0.000 2.590 12 R HA 0.021 3.329 4.340 -1.720 0.000 0.274 12 R C -1.126 174.806 176.300 -0.613 0.000 1.061 12 R CA -1.035 54.579 56.100 -0.809 0.000 1.081 12 R CB -0.315 29.699 30.300 -0.478 0.000 0.984 12 R HN 0.382 8.494 8.270 -0.262 0.000 0.448 13 P HA 0.217 4.477 4.420 -0.267 0.000 0.271 13 P C -1.998 175.132 177.300 -0.283 0.000 1.218 13 P CA -1.290 61.605 63.100 -0.343 0.000 0.780 13 P CB -0.500 31.057 31.700 -0.238 0.000 0.901 14 P HA 0.151 4.320 4.420 -0.417 0.000 0.272 14 P C -1.468 175.779 177.300 -0.088 0.000 1.240 14 P CA -0.650 62.318 63.100 -0.219 0.000 0.791 14 P CB 1.274 32.952 31.700 -0.036 0.000 0.978 15 S N -1.176 114.488 115.700 -0.059 0.000 2.537 15 S HA 0.076 4.549 4.470 0.006 0.000 0.301 15 S C 1.472 176.067 174.600 -0.007 0.000 1.092 15 S CA -1.410 56.780 58.200 -0.017 0.000 1.048 15 S CB 2.495 65.679 63.200 -0.026 0.000 1.053 15 S HN -0.290 7.974 8.310 -0.077 0.000 0.501 16 G N 3.113 111.951 108.800 0.064 0.000 2.606 16 G HA2 -0.388 3.893 3.960 0.233 0.000 0.223 16 G HA3 -0.388 3.754 3.960 0.304 0.000 0.223 16 G C 0.997 175.732 174.900 -0.276 0.000 1.106 16 G CA 2.564 47.745 45.100 0.135 0.000 0.745 16 G HN 0.788 9.138 8.290 0.100 0.000 0.597 17 F N 2.105 121.492 119.950 -0.939 0.000 2.163 17 F HA -0.108 2.221 4.527 -3.663 0.000 0.297 17 F C 0.508 175.872 175.800 -0.727 0.000 1.094 17 F CA -0.060 56.816 58.000 -1.873 0.000 1.290 17 F CB 0.190 38.132 39.000 -1.764 0.000 1.017 17 F HN -0.894 7.176 8.300 -0.316 0.041 0.483 18 F N 1.170 120.595 119.950 -0.875 0.000 2.060 18 F HA -0.338 3.554 4.527 -1.059 0.000 0.295 18 F C 1.351 176.936 175.800 -0.359 0.000 1.120 18 F CA 3.689 61.249 58.000 -0.733 0.000 1.205 18 F CB 0.212 38.918 39.000 -0.490 0.000 0.986 18 F HN 0.020 8.017 8.300 -0.346 0.096 0.470 19 L N -2.422 118.787 121.223 -0.022 0.000 2.123 19 L HA -0.535 3.829 4.340 0.041 0.000 0.217 19 L C 2.075 178.906 176.870 -0.064 0.000 1.081 19 L CA 3.200 58.054 54.840 0.023 0.000 0.772 19 L CB -0.603 41.572 42.059 0.193 0.000 0.890 19 L HN -0.331 7.975 8.230 0.126 0.000 0.437 20 F N -1.577 118.181 119.950 -0.320 0.000 2.234 20 F HA -0.153 4.283 4.527 -0.151 0.000 0.296 20 F C 1.123 176.804 175.800 -0.199 0.000 1.089 20 F CA 2.513 60.305 58.000 -0.346 0.000 1.343 20 F CB 0.343 38.934 39.000 -0.681 0.000 1.040 20 F HN -0.660 7.564 8.300 -0.097 0.018 0.498 21 C N -0.820 118.306 119.300 -0.290 0.000 2.425 21 C HA -0.497 3.778 4.460 -0.308 0.000 0.277 21 C C 1.953 176.645 174.990 -0.496 0.000 1.280 21 C CA 2.687 61.463 59.018 -0.404 0.000 1.744 21 C CB -0.300 27.115 27.740 -0.542 0.000 1.989 21 C HN 0.201 8.161 8.230 -0.281 0.101 0.491 22 S N 0.384 115.678 115.700 -0.678 0.000 2.428 22 S HA -0.197 3.980 4.470 -0.488 0.000 0.230 22 S C 1.392 175.819 174.600 -0.288 0.000 1.014 22 S CA 3.066 60.941 58.200 -0.542 0.000 0.957 22 S CB -0.018 62.786 63.200 -0.660 0.000 0.784 22 S HN 0.262 8.064 8.310 -0.828 0.011 0.499 23 E N 1.241 121.300 120.200 -0.234 0.000 2.299 23 E HA -0.129 4.134 4.350 -0.144 0.000 0.193 23 E C 1.307 177.753 176.600 -0.255 0.000 0.998 23 E CA 2.002 58.307 56.400 -0.159 0.000 0.851 23 E CB 0.250 29.937 29.700 -0.021 0.000 0.795 23 E HN -0.630 7.435 8.360 -0.270 0.133 0.492 24 F N -2.095 117.561 119.950 -0.490 0.000 2.746 24 F HA 0.142 4.470 4.527 -0.331 0.000 0.297 24 F C 1.036 176.666 175.800 -0.284 0.000 1.113 24 F CA 1.381 59.110 58.000 -0.452 0.000 1.367 24 F CB 0.706 39.234 39.000 -0.787 0.000 1.111 24 F HN -0.280 7.759 8.300 -0.214 0.133 0.590 25 R N 0.677 121.102 120.500 -0.126 0.000 2.083 25 R HA -0.236 4.062 4.340 -0.070 0.000 0.237 25 R C -1.314 174.933 176.300 -0.088 0.000 1.137 25 R CA 6.131 62.168 56.100 -0.104 0.000 0.951 25 R CB -2.154 28.061 30.300 -0.143 0.000 0.851 25 R HN -0.380 7.633 8.270 -0.182 0.148 0.434 26 P HA -0.277 4.097 4.420 -0.077 0.000 0.216 26 P C 1.318 178.567 177.300 -0.085 0.000 1.157 26 P CA 3.151 66.193 63.100 -0.097 0.000 0.880 26 P CB -0.529 31.099 31.700 -0.120 0.000 0.791 27 K N -2.718 117.616 120.400 -0.109 0.000 1.985 27 K HA -0.310 3.963 4.320 -0.079 0.000 0.210 27 K C 2.500 179.079 176.600 -0.035 0.000 1.047 27 K CA 3.149 59.386 56.287 -0.082 0.000 0.932 27 K CB -0.447 31.987 32.500 -0.111 0.000 0.716 27 K HN -0.675 7.484 8.250 -0.152 0.000 0.439 28 I N -0.530 120.031 120.570 -0.014 0.000 2.185 28 I HA -0.495 3.686 4.170 0.020 0.000 0.246 28 I C 2.440 178.553 176.117 -0.006 0.000 1.088 28 I CA 3.900 65.204 61.300 0.007 0.000 1.347 28 I CB -0.431 37.581 38.000 0.019 0.000 1.041 28 I HN -0.589 7.612 8.210 -0.016 0.000 0.415 29 K N -3.849 116.539 120.400 -0.020 0.000 2.365 29 K HA -0.207 4.105 4.320 -0.013 0.000 0.199 29 K C 1.018 177.606 176.600 -0.020 0.000 1.045 29 K CA 2.558 58.833 56.287 -0.020 0.000 0.962 29 K CB -0.178 32.305 32.500 -0.028 0.000 0.759 29 K HN 0.105 8.332 8.250 -0.031 0.005 0.469 30 S N -3.114 112.571 115.700 -0.025 0.000 2.517 30 S HA 0.122 4.579 4.470 -0.022 0.000 0.214 30 S C 0.987 175.578 174.600 -0.016 0.000 0.991 30 S CA 1.704 59.890 58.200 -0.024 0.000 0.906 30 S CB 0.640 63.819 63.200 -0.035 0.000 0.789 30 S HN -0.093 8.004 8.310 -0.030 0.194 0.513 31 T N -0.140 114.407 114.554 -0.010 0.000 3.021 31 T HA 0.027 4.374 4.350 -0.004 0.000 0.245 31 T C 0.373 175.074 174.700 0.002 0.000 1.028 31 T CA 1.004 63.103 62.100 -0.002 0.000 1.139 31 T CB 0.728 69.599 68.868 0.006 0.000 0.884 31 T HN -0.027 8.039 8.240 -0.011 0.167 0.457 32 N N 2.886 121.588 118.700 0.003 0.000 2.438 32 N HA 0.382 5.126 4.740 0.006 0.000 0.282 32 N C -2.250 173.260 175.510 0.001 0.000 1.037 32 N CA -1.588 51.465 53.050 0.005 0.000 0.942 32 N CB 1.163 39.656 38.487 0.009 0.000 1.136 32 N HN -0.157 8.224 8.380 0.002 0.000 0.481 33 P HA -0.028 4.390 4.420 -0.002 0.000 0.269 33 P C 0.094 177.394 177.300 0.000 0.000 1.263 33 P CA 0.220 63.320 63.100 -0.000 0.000 0.813 33 P CB -0.466 31.235 31.700 0.001 0.000 0.868 34 G N 4.409 113.208 108.800 -0.002 0.000 2.386 34 G HA2 -0.415 3.544 3.960 -0.003 0.000 0.295 34 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.295 34 G C -0.543 174.358 174.900 0.001 0.000 0.979 34 G CA 0.249 45.348 45.100 -0.001 0.000 1.193 34 G HN 0.154 8.442 8.290 -0.003 0.000 0.508 35 I N -0.475 120.095 120.570 0.001 0.000 2.556 35 I HA -0.115 4.059 4.170 0.006 0.000 0.284 35 I C -0.532 175.588 176.117 0.004 0.000 1.114 35 I CA 0.309 61.612 61.300 0.004 0.000 1.418 35 I CB 1.016 39.020 38.000 0.006 0.000 1.394 35 I HN -0.372 7.838 8.210 -0.001 0.000 0.552 36 S N 7.631 123.335 115.700 0.007 0.000 2.549 36 S HA 0.048 4.521 4.470 0.005 0.000 0.279 36 S C 1.412 176.018 174.600 0.009 0.000 1.321 36 S CA 0.011 58.215 58.200 0.007 0.000 1.054 36 S CB 0.690 63.895 63.200 0.009 0.000 0.899 36 S HN 0.094 8.409 8.310 0.008 0.000 0.497 37 I N 5.253 125.828 120.570 0.008 0.000 2.181 37 I HA -0.485 3.689 4.170 0.006 0.000 0.247 37 I C 1.860 177.987 176.117 0.017 0.000 1.081 37 I CA 3.583 64.888 61.300 0.010 0.000 1.340 37 I CB -0.158 37.848 38.000 0.010 0.000 1.036 37 I HN 0.517 8.731 8.210 0.006 0.000 0.417 38 G N -2.696 106.115 108.800 0.017 0.000 2.422 38 G HA2 -0.302 3.674 3.960 0.026 0.000 0.218 38 G HA3 -0.302 3.670 3.960 0.019 0.000 0.218 38 G C 1.389 176.304 174.900 0.026 0.000 1.146 38 G CA 2.170 47.284 45.100 0.022 0.000 0.769 38 G HN 0.294 8.579 8.290 0.014 0.013 0.547 39 D N 2.602 123.015 120.400 0.022 0.000 2.084 39 D HA -0.134 4.522 4.640 0.026 0.000 0.196 39 D C 2.506 178.825 176.300 0.032 0.000 0.985 39 D CA 3.597 57.612 54.000 0.025 0.000 0.826 39 D CB -0.059 40.753 40.800 0.020 0.000 0.978 39 D HN -0.116 8.140 8.370 0.018 0.125 0.456 40 V N -0.192 119.738 119.914 0.027 0.000 2.380 40 V HA -0.493 3.648 4.120 0.034 0.000 0.251 40 V C 1.847 177.969 176.094 0.046 0.000 1.063 40 V CA 3.738 66.056 62.300 0.029 0.000 1.055 40 V CB -0.841 30.988 31.823 0.010 0.000 0.657 40 V HN -0.490 7.712 8.190 0.020 0.000 0.455 41 A N -0.709 122.140 122.820 0.047 0.000 1.877 41 A HA -0.372 3.997 4.320 0.082 0.000 0.216 41 A C 1.615 179.254 177.584 0.092 0.000 1.186 41 A CA 3.500 55.581 52.037 0.073 0.000 0.620 41 A CB -0.895 18.142 19.000 0.063 0.000 0.822 41 A HN -0.106 8.052 8.150 0.037 0.014 0.443 42 K N -1.943 118.497 120.400 0.067 0.000 2.103 42 K HA -0.352 4.005 4.320 0.062 0.000 0.207 42 K C 2.429 179.072 176.600 0.071 0.000 1.048 42 K CA 3.163 59.487 56.287 0.061 0.000 0.930 42 K CB -0.220 32.305 32.500 0.043 0.000 0.716 42 K HN -0.590 7.693 8.250 0.054 0.000 0.444 43 K N -0.885 119.560 120.400 0.076 0.000 1.984 43 K HA -0.272 4.092 4.320 0.074 0.000 0.209 43 K C 2.316 178.995 176.600 0.131 0.000 1.046 43 K CA 3.107 59.446 56.287 0.087 0.000 0.934 43 K CB 0.060 32.608 32.500 0.079 0.000 0.717 43 K HN -0.612 7.585 8.250 0.067 0.093 0.438 44 L N -1.260 120.059 121.223 0.161 0.000 1.963 44 L HA -0.528 3.995 4.340 0.306 0.000 0.220 44 L C 2.008 179.077 176.870 0.332 0.000 1.076 44 L CA 3.259 58.261 54.840 0.271 0.000 0.772 44 L CB -0.631 41.565 42.059 0.229 0.000 0.892 44 L HN 0.264 8.568 8.230 0.124 0.000 0.435 45 G N -3.877 105.089 108.800 0.276 0.000 2.597 45 G HA2 -0.501 3.470 3.960 0.019 0.000 0.222 45 G HA3 -0.501 3.514 3.960 0.091 0.000 0.222 45 G C 1.253 176.186 174.900 0.054 0.000 1.135 45 G CA 2.403 47.578 45.100 0.126 0.000 0.759 45 G HN -0.059 8.384 8.290 0.254 0.000 0.595 46 E N 1.613 121.853 120.200 0.068 0.000 2.028 46 E HA -0.203 4.139 4.350 -0.012 0.000 0.190 46 E C 2.557 179.162 176.600 0.009 0.000 0.984 46 E CA 2.682 59.095 56.400 0.022 0.000 0.800 46 E CB -0.254 29.463 29.700 0.027 0.000 0.758 46 E HN -0.736 7.587 8.360 0.091 0.092 0.448 47 M N -0.540 119.102 119.600 0.070 0.000 2.108 47 M HA -0.459 4.023 4.480 0.004 0.000 0.257 47 M C 2.206 178.413 176.300 -0.154 0.000 1.071 47 M CA 4.206 59.529 55.300 0.039 0.000 1.093 47 M CB -0.410 32.322 32.600 0.219 0.000 1.345 47 M HN 0.171 8.531 8.290 0.116 0.000 0.403 48 W N -0.627 120.467 121.300 -0.343 0.000 2.332 48 W HA -0.459 3.623 4.660 -0.962 0.000 0.321 48 W C 1.523 177.792 176.519 -0.417 0.000 1.219 48 W CA 3.111 60.122 57.345 -0.556 0.000 1.277 48 W CB -0.024 29.142 29.460 -0.489 0.000 1.161 48 W HN 0.412 8.690 8.180 0.184 0.012 0.476 49 N N -1.247 117.240 118.700 -0.355 0.000 2.137 49 N HA -0.374 4.034 4.740 -0.553 0.000 0.190 49 N C 2.546 177.841 175.510 -0.358 0.000 1.017 49 N CA 2.916 55.730 53.050 -0.395 0.000 0.859 49 N CB 0.004 38.372 38.487 -0.199 0.000 1.002 49 N HN -0.692 7.614 8.380 -0.123 0.000 0.428 50 N N -0.569 117.970 118.700 -0.267 0.000 2.069 50 N HA -0.321 4.322 4.740 -0.162 0.000 0.191 50 N C 1.046 176.401 175.510 -0.258 0.000 1.031 50 N CA 2.452 55.379 53.050 -0.205 0.000 0.852 50 N CB 0.442 38.852 38.487 -0.129 0.000 1.018 50 N HN -0.217 8.018 8.380 -0.221 0.012 0.423 51 L N -0.959 120.037 121.223 -0.379 0.000 2.498 51 L HA -0.267 3.931 4.340 -0.237 0.000 0.293 51 L C -0.800 175.865 176.870 -0.341 0.000 1.271 51 L CA 0.884 55.497 54.840 -0.379 0.000 0.831 51 L CB 0.275 41.978 42.059 -0.595 0.000 1.091 51 L HN -0.636 7.323 8.230 -0.451 0.000 0.535 52 N N -1.186 117.374 118.700 -0.233 0.000 2.477 52 N HA 0.021 4.640 4.740 -0.203 0.000 0.284 52 N C 0.579 175.979 175.510 -0.184 0.000 1.182 52 N CA -1.212 51.728 53.050 -0.184 0.000 0.949 52 N CB 2.137 40.561 38.487 -0.106 0.000 1.204 52 N HN -0.074 8.200 8.380 -0.177 0.000 0.526 53 D N 1.621 121.931 120.400 -0.149 0.000 2.271 53 D HA -0.248 4.305 4.640 -0.146 0.000 0.207 53 D C 0.982 177.244 176.300 -0.065 0.000 0.983 53 D CA 3.528 57.460 54.000 -0.113 0.000 0.878 53 D CB -0.202 40.549 40.800 -0.080 0.000 0.920 53 D HN 0.476 8.764 8.370 -0.137 0.000 0.479 54 S N -1.911 113.756 115.700 -0.054 0.000 2.478 54 S HA -0.054 4.406 4.470 -0.015 0.000 0.222 54 S C 0.439 175.035 174.600 -0.006 0.000 1.008 54 S CA 2.120 60.305 58.200 -0.024 0.000 0.928 54 S CB -0.022 63.165 63.200 -0.021 0.000 0.781 54 S HN -0.033 8.181 8.310 -0.069 0.055 0.518 55 E N 1.610 121.803 120.200 -0.013 0.000 2.122 55 E HA -0.062 4.326 4.350 0.063 0.000 0.190 55 E C 0.970 177.671 176.600 0.169 0.000 0.977 55 E CA 1.867 58.301 56.400 0.056 0.000 0.820 55 E CB 0.370 30.090 29.700 0.034 0.000 0.770 55 E HN -0.290 7.900 8.360 -0.055 0.138 0.462 56 K N -2.525 117.920 120.400 0.074 0.000 2.296 56 K HA -0.144 4.516 4.320 0.567 0.000 0.200 56 K C 1.510 178.249 176.600 0.231 0.000 1.048 56 K CA 2.097 58.513 56.287 0.215 0.000 0.966 56 K CB -0.043 32.396 32.500 -0.102 0.000 0.754 56 K HN -0.316 7.898 8.250 -0.061 0.000 0.466 57 Q N -0.880 118.980 119.800 0.099 0.000 2.047 57 Q HA -0.310 4.078 4.340 0.080 0.000 0.211 57 Q C -0.030 176.014 176.000 0.074 0.000 1.005 57 Q CA 5.216 61.062 55.803 0.072 0.000 0.866 57 Q CB -2.250 26.504 28.738 0.027 0.000 0.938 57 Q HN -0.399 7.768 8.270 0.052 0.134 0.414 58 P HA -0.048 4.356 4.420 -0.026 0.000 0.234 58 P C 0.363 177.622 177.300 -0.067 0.000 1.167 58 P CA 1.802 64.860 63.100 -0.070 0.000 0.763 58 P CB -0.528 31.064 31.700 -0.180 0.000 0.835 59 Y N -2.665 117.738 120.300 0.172 0.000 2.503 59 Y HA -0.066 4.608 4.550 0.208 0.000 0.277 59 Y C 1.869 177.893 175.900 0.206 0.000 1.102 59 Y CA 2.360 60.599 58.100 0.230 0.000 1.261 59 Y CB 0.884 39.563 38.460 0.365 0.000 1.096 59 Y HN -0.290 7.896 8.280 0.221 0.227 0.546 60 I N 0.513 121.280 120.570 0.329 0.000 2.480 60 I HA -0.445 3.877 4.170 0.253 0.000 0.251 60 I C 1.660 177.870 176.117 0.155 0.000 1.124 60 I CA 3.816 65.258 61.300 0.238 0.000 1.444 60 I CB 0.124 38.249 38.000 0.208 0.000 1.098 60 I HN 0.487 8.773 8.210 0.300 0.104 0.428 61 T N 0.924 115.552 114.554 0.124 0.000 2.788 61 T HA -0.390 4.006 4.350 0.076 0.000 0.268 61 T C 1.737 176.486 174.700 0.083 0.000 1.044 61 T CA 4.707 66.858 62.100 0.084 0.000 1.139 61 T CB -0.521 68.381 68.868 0.058 0.000 0.867 61 T HN -0.323 7.994 8.240 0.127 0.000 0.454 62 K N 0.336 120.798 120.400 0.102 0.000 2.097 62 K HA -0.224 4.141 4.320 0.074 0.000 0.206 62 K C 1.701 178.358 176.600 0.095 0.000 1.049 62 K CA 2.755 59.101 56.287 0.098 0.000 0.933 62 K CB -0.219 32.358 32.500 0.128 0.000 0.717 62 K HN -0.139 8.170 8.250 0.122 0.014 0.442 63 A N -2.047 120.838 122.820 0.108 0.000 2.014 63 A HA -0.204 4.157 4.320 0.069 0.000 0.218 63 A C 1.483 179.104 177.584 0.061 0.000 1.163 63 A CA 2.599 54.684 52.037 0.080 0.000 0.652 63 A CB -0.726 18.324 19.000 0.084 0.000 0.808 63 A HN -0.662 7.459 8.150 0.135 0.110 0.449 64 A N -2.401 120.459 122.820 0.068 0.000 1.933 64 A HA -0.251 4.102 4.320 0.055 0.000 0.218 64 A C 2.133 179.749 177.584 0.053 0.000 1.175 64 A CA 3.070 55.141 52.037 0.058 0.000 0.628 64 A CB -0.765 18.269 19.000 0.057 0.000 0.814 64 A HN -0.490 7.571 8.150 0.079 0.136 0.444 65 K N -2.723 117.709 120.400 0.053 0.000 2.217 65 K HA -0.197 4.271 4.320 0.046 -0.120 0.202 65 K C 2.191 178.823 176.600 0.052 0.000 1.051 65 K CA 2.776 59.092 56.287 0.049 0.000 0.952 65 K CB -0.355 32.172 32.500 0.046 0.000 0.736 65 K HN -0.662 7.609 8.250 0.057 0.014 0.453 66 L N -2.653 118.601 121.223 0.050 0.000 2.291 66 L HA -0.158 4.213 4.340 0.052 0.000 0.214 66 L C 1.610 178.518 176.870 0.065 0.000 1.120 66 L CA 2.197 57.065 54.840 0.046 0.000 0.799 66 L CB -0.907 41.164 42.059 0.021 0.000 0.925 66 L HN -0.636 7.494 8.230 0.050 0.130 0.446 67 K N -0.068 120.371 120.400 0.065 0.000 2.186 67 K HA -0.262 4.133 4.320 0.124 0.000 0.202 67 K C 1.492 178.161 176.600 0.114 0.000 1.052 67 K CA 3.237 59.582 56.287 0.097 0.000 0.965 67 K CB -0.011 32.530 32.500 0.069 0.000 0.746 67 K HN -0.452 7.678 8.250 0.054 0.153 0.457 68 E N -1.526 118.721 120.200 0.079 0.000 2.204 68 E HA -0.169 4.215 4.350 0.057 0.000 0.194 68 E C 2.207 178.844 176.600 0.062 0.000 0.989 68 E CA 2.623 59.060 56.400 0.061 0.000 0.824 68 E CB -0.552 29.176 29.700 0.046 0.000 0.756 68 E HN -0.510 7.891 8.360 0.068 0.000 0.477 69 K N -1.626 118.822 120.400 0.080 0.000 2.262 69 K HA -0.097 4.253 4.320 0.049 0.000 0.200 69 K C 2.103 178.765 176.600 0.103 0.000 1.049 69 K CA 1.825 58.157 56.287 0.074 0.000 0.979 69 K CB 0.419 32.961 32.500 0.071 0.000 0.773 69 K HN -0.697 7.574 8.250 0.087 0.032 0.474 70 Y N 2.050 122.348 120.300 -0.004 0.000 2.153 70 Y HA -0.357 4.183 4.550 -0.016 0.000 0.289 70 Y C 1.388 177.282 175.900 -0.009 0.000 1.119 70 Y CA 3.100 61.192 58.100 -0.014 0.000 1.116 70 Y CB 0.229 38.674 38.460 -0.025 0.000 1.004 70 Y HN -0.693 7.613 8.280 0.222 0.107 0.501 71 E N -1.727 118.464 120.200 -0.015 0.000 2.108 71 E HA -0.565 3.682 4.350 -0.171 0.000 0.203 71 E C 2.207 178.730 176.600 -0.128 0.000 1.022 71 E CA 3.449 59.791 56.400 -0.096 0.000 0.823 71 E CB -0.593 29.112 29.700 0.009 0.000 0.744 71 E HN -0.145 8.307 8.360 0.154 0.000 0.456 72 K N -2.269 118.090 120.400 -0.067 0.000 2.032 72 K HA -0.371 3.926 4.320 -0.038 0.000 0.209 72 K C 1.892 178.445 176.600 -0.079 0.000 1.048 72 K CA 3.179 59.435 56.287 -0.051 0.000 0.927 72 K CB -0.521 31.969 32.500 -0.018 0.000 0.712 72 K HN -0.568 7.663 8.250 -0.028 0.002 0.441 73 D N -1.375 118.953 120.400 -0.121 0.000 2.178 73 D HA -0.172 4.434 4.640 -0.057 0.000 0.202 73 D C 2.581 178.772 176.300 -0.181 0.000 0.974 73 D CA 3.021 56.947 54.000 -0.124 0.000 0.841 73 D CB -0.111 40.622 40.800 -0.113 0.000 0.953 73 D HN -0.675 7.544 8.370 -0.120 0.079 0.478 74 V N 0.511 120.206 119.914 -0.364 0.000 2.358 74 V HA -0.446 3.450 4.120 -0.373 0.000 0.246 74 V C 1.347 177.399 176.094 -0.071 0.000 1.047 74 V CA 3.411 65.502 62.300 -0.349 0.000 1.035 74 V CB -0.482 31.025 31.823 -0.527 0.000 0.658 74 V HN 0.225 7.930 8.190 -0.456 0.212 0.452 75 A N -0.202 122.579 122.820 -0.065 0.000 1.835 75 A HA -0.389 3.938 4.320 0.011 0.000 0.215 75 A C 2.229 179.827 177.584 0.024 0.000 1.199 75 A CA 3.271 55.305 52.037 -0.006 0.000 0.615 75 A CB -0.800 18.188 19.000 -0.020 0.000 0.838 75 A HN 0.262 8.344 8.150 -0.112 0.000 0.444 76 D N -1.486 118.919 120.400 0.009 0.000 2.157 76 D HA -0.382 4.254 4.640 -0.007 0.000 0.191 76 D C 1.588 177.902 176.300 0.024 0.000 1.004 76 D CA 3.937 57.942 54.000 0.009 0.000 0.854 76 D CB -0.198 40.605 40.800 0.005 0.000 0.936 76 D HN -0.730 7.633 8.370 -0.011 0.000 0.446 77 Y N -0.977 119.284 120.300 -0.065 0.000 2.030 77 Y HA -0.418 4.106 4.550 -0.043 0.000 0.272 77 Y C 0.081 175.956 175.900 -0.041 0.000 1.185 77 Y CA 2.278 60.346 58.100 -0.054 0.000 1.120 77 Y CB 0.242 38.659 38.460 -0.071 0.000 0.955 77 Y HN -0.749 7.618 8.280 0.147 0.001 0.495 78 K N -0.568 119.781 120.400 -0.085 0.000 2.237 78 K HA 0.007 4.019 4.320 -0.513 0.000 0.270 78 K C -0.428 176.093 176.600 -0.131 0.000 1.015 78 K CA -0.440 55.730 56.287 -0.196 0.000 0.949 78 K CB 0.774 33.316 32.500 0.070 0.000 0.976 78 K HN -0.540 7.868 8.250 0.263 0.000 0.472 79 S N 4.092 119.707 115.700 -0.142 0.000 3.170 79 S HA 0.048 4.470 4.470 -0.079 0.000 0.257 79 S C 0.259 174.827 174.600 -0.053 0.000 1.284 79 S CA -0.322 57.824 58.200 -0.090 0.000 0.973 79 S CB -0.532 62.610 63.200 -0.097 0.000 1.330 79 S HN 0.348 8.552 8.310 -0.176 0.000 0.493 80 K N 7.493 127.872 120.400 -0.034 0.000 2.005 80 K HA 0.076 4.386 4.320 -0.017 0.000 0.206 80 K C 0.275 176.864 176.600 -0.019 0.000 1.044 80 K CA 0.548 56.824 56.287 -0.019 0.000 0.942 80 K CB 0.475 32.969 32.500 -0.009 0.000 0.727 80 K HN -0.284 7.946 8.250 -0.033 0.000 0.439 81 G N 0.000 108.789 108.800 -0.019 0.000 0.000 81 G HA2 0.000 nan 3.960 nan 0.000 0.000 81 G HA3 0.000 3.952 3.960 -0.013 0.000 0.000 81 G CA 0.000 45.090 45.100 -0.016 0.000 0.000 81 G HN 0.000 8.278 8.290 -0.020 0.000 0.000