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 2eki_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGYLK LVRIYTKPKG QLPDYTSPVV LPYSRTTVED FCMKIHKNLI DATA SEQUENCE KEFKYALVWG LSVKHNPQKV GKDHTLEDED VIQIVKKSGP SSG 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 3.951 3.960 -0.015 0.000 0.244 1 G C 0.000 174.890 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 2 S N 2.688 118.382 115.700 -0.010 0.000 3.448 2 S HA -0.074 4.393 4.470 -0.006 0.000 0.408 2 S C 0.063 174.660 174.600 -0.004 0.000 1.128 2 S CA -0.018 58.178 58.200 -0.006 0.000 1.339 2 S CB 0.561 63.759 63.200 -0.003 0.000 0.915 2 S HN -0.034 8.270 8.310 -0.009 0.000 0.546 3 S N 5.332 121.030 115.700 -0.003 0.000 2.608 3 S HA 0.004 4.473 4.470 -0.001 0.000 0.261 3 S C 0.747 175.355 174.600 0.013 0.000 1.314 3 S CA -0.047 58.155 58.200 0.003 0.000 0.992 3 S CB 0.861 64.064 63.200 0.004 0.000 0.935 3 S HN -0.058 8.249 8.310 -0.005 0.000 0.564 4 G N 1.879 110.692 108.800 0.022 0.000 3.685 4 G HA2 -0.143 3.833 3.960 0.027 0.000 0.215 4 G HA3 -0.143 3.827 3.960 0.016 0.000 0.215 4 G C -0.494 174.422 174.900 0.026 0.000 0.987 4 G CA -0.162 44.952 45.100 0.023 0.000 0.884 4 G HN 0.263 8.570 8.290 0.027 0.000 0.406 5 S N 1.228 116.943 115.700 0.024 0.000 2.603 5 S HA 0.100 4.582 4.470 0.021 0.000 0.268 5 S C 0.462 175.084 174.600 0.038 0.000 1.317 5 S CA -1.202 57.012 58.200 0.024 0.000 1.012 5 S CB 0.791 64.001 63.200 0.017 0.000 0.926 5 S HN -0.178 8.143 8.310 0.019 0.000 0.539 6 S N 2.493 118.214 115.700 0.034 0.000 2.566 6 S HA -0.013 4.488 4.470 0.051 0.000 0.280 6 S C -0.261 174.373 174.600 0.057 0.000 1.343 6 S CA 0.744 58.969 58.200 0.043 0.000 1.036 6 S CB 0.698 63.913 63.200 0.026 0.000 0.866 6 S HN 0.114 8.439 8.310 0.025 0.000 0.526 7 G N 3.503 112.355 108.800 0.086 0.000 3.307 7 G HA2 -0.051 3.950 3.960 0.068 0.000 0.147 7 G HA3 -0.051 3.986 3.960 0.127 0.000 0.147 7 G C -1.710 173.282 174.900 0.152 0.000 1.183 7 G CA 0.608 45.775 45.100 0.110 0.000 1.485 7 G HN 0.192 8.531 8.290 0.082 0.000 0.726 8 Y N -0.399 119.876 120.300 -0.043 0.000 2.547 8 Y HA 0.174 4.679 4.550 -0.075 0.000 0.325 8 Y C -0.460 175.388 175.900 -0.087 0.000 1.165 8 Y CA -3.091 54.965 58.100 -0.074 0.000 1.300 8 Y CB -0.738 37.671 38.460 -0.086 0.000 1.126 8 Y HN -0.028 8.567 8.280 0.525 0.000 0.513 9 L N 3.242 124.359 121.223 -0.176 0.000 2.404 9 L HA 0.058 4.110 4.340 -0.481 0.000 0.277 9 L C -0.468 176.294 176.870 -0.179 0.000 1.184 9 L CA -0.841 53.844 54.840 -0.257 0.000 1.013 9 L CB -0.823 41.187 42.059 -0.083 0.000 1.318 9 L HN -0.422 7.687 8.230 0.008 0.126 0.435 10 K N 6.104 126.351 120.400 -0.255 0.000 2.138 10 K HA -0.006 4.260 4.320 -0.090 0.000 0.251 10 K C -1.700 174.919 176.600 0.033 0.000 1.015 10 K CA -0.314 55.904 56.287 -0.116 0.000 0.917 10 K CB 1.300 33.665 32.500 -0.224 0.000 1.021 10 K HN 0.018 7.989 8.250 -0.466 0.000 0.485 11 L N 0.394 121.647 121.223 0.051 0.000 2.376 11 L HA 0.519 5.025 4.340 0.055 -0.133 0.275 11 L C -0.745 176.158 176.870 0.056 0.000 0.987 11 L CA -1.163 53.706 54.840 0.049 0.000 0.828 11 L CB 1.558 43.626 42.059 0.015 0.000 1.249 11 L HN -0.004 8.245 8.230 0.033 0.000 0.409 12 V N -0.698 119.238 119.914 0.037 0.000 2.547 12 V HA 0.482 4.618 4.120 0.026 0.000 0.299 12 V C -1.582 174.488 176.094 -0.040 0.000 1.040 12 V CA -2.560 59.744 62.300 0.006 0.000 0.913 12 V CB 2.440 34.246 31.823 -0.028 0.000 0.992 12 V HN 0.615 8.821 8.190 0.026 0.000 0.449 13 R N 3.795 124.247 120.500 -0.079 0.000 2.407 13 R HA 0.661 5.148 4.340 -0.131 -0.226 0.303 13 R C -0.705 175.426 176.300 -0.282 0.000 0.981 13 R CA -1.309 54.682 56.100 -0.182 0.000 0.905 13 R CB 1.983 32.138 30.300 -0.242 0.000 1.099 13 R HN 0.372 8.609 8.270 -0.056 0.000 0.459 14 I N 1.425 121.838 120.570 -0.262 0.000 2.436 14 I HA 0.466 4.668 4.170 -0.211 -0.158 0.289 14 I C -0.864 175.108 176.117 -0.241 0.000 1.010 14 I CA -2.911 58.264 61.300 -0.208 0.000 1.098 14 I CB 2.046 40.023 38.000 -0.037 0.000 1.266 14 I HN 0.202 8.303 8.210 -0.181 0.000 0.434 15 Y N 7.046 127.371 120.300 0.041 0.000 2.535 15 Y HA 0.223 4.757 4.550 -0.026 0.000 0.349 15 Y C 0.131 175.991 175.900 -0.067 0.000 0.992 15 Y CA -1.261 56.821 58.100 -0.030 0.000 1.248 15 Y CB -0.585 37.834 38.460 -0.068 0.000 1.124 15 Y HN 0.819 8.978 8.280 -0.023 0.107 0.520 16 T N 4.993 119.596 114.554 0.081 0.000 2.930 16 T HA 0.017 4.490 4.350 -0.089 -0.176 0.306 16 T C -0.746 173.963 174.700 0.015 0.000 1.045 16 T CA 0.629 62.749 62.100 0.034 0.000 1.134 16 T CB 0.948 69.946 68.868 0.217 0.000 0.961 16 T HN 0.352 8.670 8.240 0.130 0.000 0.545 17 K N 6.600 127.017 120.400 0.028 0.000 2.478 17 K HA 0.500 4.796 4.320 -0.040 0.000 0.236 17 K C -2.014 174.607 176.600 0.035 0.000 1.021 17 K CA -3.768 52.528 56.287 0.016 0.000 1.010 17 K CB 1.626 34.160 32.500 0.058 0.000 1.331 17 K HN 0.568 8.750 8.250 0.028 0.084 0.470 18 P HA 0.084 4.528 4.420 0.040 0.000 0.270 18 P C -0.642 176.668 177.300 0.017 0.000 1.242 18 P CA -0.709 62.407 63.100 0.027 0.000 0.768 18 P CB 0.181 31.894 31.700 0.021 0.000 0.820 19 K N 4.613 125.026 120.400 0.023 0.000 2.578 19 K HA -0.384 3.954 4.320 0.030 0.000 0.279 19 K C 1.631 178.238 176.600 0.011 0.000 0.983 19 K CA 1.702 58.002 56.287 0.021 0.000 1.078 19 K CB -0.710 31.799 32.500 0.016 0.000 0.852 19 K HN 0.387 8.652 8.250 0.026 0.000 0.490 20 G N 3.091 111.897 108.800 0.010 0.000 2.708 20 G HA2 -0.337 3.626 3.960 0.005 0.000 0.229 20 G HA3 -0.337 3.626 3.960 0.005 0.000 0.229 20 G C -0.481 174.417 174.900 -0.003 0.000 1.236 20 G CA 0.595 45.698 45.100 0.004 0.000 0.749 20 G HN 0.420 8.719 8.290 0.015 0.000 0.515 21 Q N 0.792 120.589 119.800 -0.004 0.000 2.185 21 Q HA 0.246 4.580 4.340 -0.009 0.000 0.225 21 Q C -0.434 175.552 176.000 -0.023 0.000 0.983 21 Q CA -1.037 54.760 55.803 -0.010 0.000 0.950 21 Q CB 2.178 30.912 28.738 -0.007 0.000 1.176 21 Q HN -0.324 7.838 8.270 -0.000 0.108 0.510 22 L N -2.715 118.491 121.223 -0.029 0.000 2.379 22 L HA 0.412 4.719 4.340 -0.055 0.000 0.269 22 L C -1.988 174.823 176.870 -0.097 0.000 1.084 22 L CA -3.082 51.730 54.840 -0.047 0.000 0.802 22 L CB -0.414 41.636 42.059 -0.014 0.000 1.175 22 L HN 0.059 8.277 8.230 -0.020 0.000 0.448 23 P HA 0.097 4.587 4.420 -0.201 -0.190 0.270 23 P C -1.009 175.928 177.300 -0.604 0.000 1.242 23 P CA -0.685 62.206 63.100 -0.348 0.000 0.768 23 P CB 0.242 31.689 31.700 -0.423 0.000 0.820 24 D N 3.682 123.896 120.400 -0.310 0.000 2.493 24 D HA -0.210 4.347 4.640 -0.138 0.000 0.240 24 D C -0.729 175.408 176.300 -0.271 0.000 1.142 24 D CA 0.149 54.031 54.000 -0.197 0.000 0.872 24 D CB 0.385 41.168 40.800 -0.028 0.000 1.173 24 D HN -0.016 8.252 8.370 -0.171 0.000 0.467 25 Y N -0.560 119.775 120.300 0.058 0.000 2.557 25 Y HA 0.036 4.636 4.550 0.084 0.000 0.247 25 Y C 0.218 176.200 175.900 0.138 0.000 1.164 25 Y CA -0.096 58.005 58.100 0.002 0.000 1.218 25 Y CB 1.077 39.387 38.460 -0.249 0.000 1.210 25 Y HN -0.004 8.320 8.280 0.073 0.000 0.529 26 T N -2.351 112.337 114.554 0.223 0.000 2.958 26 T HA 0.151 4.610 4.350 0.182 0.000 0.256 26 T C -0.053 174.726 174.700 0.131 0.000 0.983 26 T CA -0.082 62.117 62.100 0.164 0.000 0.924 26 T CB 0.135 69.067 68.868 0.107 0.000 1.136 26 T HN -0.392 7.884 8.240 0.164 0.062 0.506 27 S N 1.722 117.496 115.700 0.122 0.000 2.422 27 S HA 0.368 4.879 4.470 0.069 0.000 0.226 27 S C -2.188 172.459 174.600 0.079 0.000 1.242 27 S CA -2.371 55.877 58.200 0.080 0.000 1.231 27 S CB 0.495 63.726 63.200 0.052 0.000 1.067 27 S HN -0.408 7.982 8.310 0.133 0.000 0.462 28 P HA -0.027 4.422 4.420 0.048 0.000 0.275 28 P C -1.717 175.577 177.300 -0.010 0.000 1.270 28 P CA -0.995 62.113 63.100 0.013 0.000 0.791 28 P CB 0.762 32.366 31.700 -0.161 0.000 1.089 29 V N 0.994 120.898 119.914 -0.016 0.000 2.370 29 V HA 0.232 4.340 4.120 -0.020 0.000 0.283 29 V C -1.374 174.703 176.094 -0.028 0.000 1.023 29 V CA -2.388 59.910 62.300 -0.003 0.000 0.857 29 V CB 1.586 33.438 31.823 0.048 0.000 0.985 29 V HN -0.297 7.872 8.190 -0.034 0.000 0.443 30 V N 10.240 130.135 119.914 -0.032 0.000 2.338 30 V HA 0.013 4.264 4.120 -0.038 -0.154 0.255 30 V C -0.856 175.223 176.094 -0.024 0.000 1.082 30 V CA -0.205 62.078 62.300 -0.029 0.000 0.951 30 V CB -0.873 30.938 31.823 -0.021 0.000 1.102 30 V HN 0.348 8.520 8.190 -0.030 0.000 0.489 31 L N 7.864 129.075 121.223 -0.020 0.000 2.325 31 L HA 0.451 4.775 4.340 -0.026 0.000 0.279 31 L C -2.290 174.568 176.870 -0.019 0.000 1.054 31 L CA -3.203 51.624 54.840 -0.021 0.000 0.804 31 L CB 1.159 43.209 42.059 -0.014 0.000 1.200 31 L HN 0.570 8.787 8.230 -0.022 0.000 0.436 32 P HA 0.173 4.599 4.420 0.010 0.000 0.271 32 P C 0.289 177.593 177.300 0.007 0.000 1.233 32 P CA -0.674 62.425 63.100 -0.001 0.000 0.764 32 P CB 0.203 31.897 31.700 -0.009 0.000 0.825 33 Y N 8.994 129.235 120.300 -0.098 0.000 2.030 33 Y HA -0.588 3.911 4.550 -0.085 0.000 0.272 33 Y C 0.575 176.410 175.900 -0.107 0.000 1.185 33 Y CA 4.130 62.162 58.100 -0.113 0.000 1.120 33 Y CB 0.115 38.472 38.460 -0.171 0.000 0.955 33 Y HN 0.654 8.915 8.280 0.127 0.095 0.495 34 S N -3.820 111.950 115.700 0.116 0.000 2.414 34 S HA -0.374 4.165 4.470 0.114 0.000 0.241 34 S C 0.466 175.070 174.600 0.007 0.000 1.079 34 S CA 2.136 60.373 58.200 0.062 0.000 1.087 34 S CB 0.046 63.263 63.200 0.028 0.000 0.927 34 S HN 0.201 8.562 8.310 0.085 0.000 0.456 35 R N 1.167 121.651 120.500 -0.028 0.000 2.352 35 R HA 0.190 4.502 4.340 -0.047 0.000 0.304 35 R C -1.589 174.660 176.300 -0.086 0.000 1.104 35 R CA -1.637 54.434 56.100 -0.049 0.000 0.991 35 R CB 0.180 30.462 30.300 -0.030 0.000 1.140 35 R HN -0.269 7.861 8.270 -0.020 0.129 0.540 36 T N 1.037 115.514 114.554 -0.130 0.000 2.930 36 T HA 0.291 4.576 4.350 -0.109 0.000 0.313 36 T C -1.383 173.242 174.700 -0.125 0.000 1.019 36 T CA -1.028 60.981 62.100 -0.153 0.000 1.004 36 T CB 1.269 69.968 68.868 -0.281 0.000 0.987 36 T HN 0.176 8.339 8.240 -0.129 0.000 0.456 37 T N 0.756 115.265 114.554 -0.075 0.000 2.893 37 T HA 0.332 4.815 4.350 -0.076 -0.178 0.337 37 T C -0.168 174.512 174.700 -0.032 0.000 1.587 37 T CA -0.864 61.201 62.100 -0.059 0.000 1.066 37 T CB 3.161 71.997 68.868 -0.053 0.000 1.414 37 T HN -0.320 7.890 8.240 -0.050 0.000 0.488 38 V N 2.507 122.400 119.914 -0.036 0.000 2.282 38 V HA -0.547 3.507 4.120 -0.110 0.000 0.249 38 V C 0.797 176.785 176.094 -0.178 0.000 1.057 38 V CA 4.997 67.223 62.300 -0.123 0.000 1.032 38 V CB -0.108 31.614 31.823 -0.168 0.000 0.645 38 V HN 0.419 8.610 8.190 0.001 0.000 0.447 39 E N -2.763 117.347 120.200 -0.149 0.000 2.265 39 E HA -0.351 3.873 4.350 -0.209 0.000 0.196 39 E C 1.798 178.359 176.600 -0.065 0.000 0.996 39 E CA 2.412 58.735 56.400 -0.127 0.000 0.832 39 E CB -0.762 28.901 29.700 -0.062 0.000 0.756 39 E HN -0.512 7.788 8.360 -0.100 0.000 0.491 40 D N -0.721 119.658 120.400 -0.034 0.000 2.194 40 D HA -0.197 4.422 4.640 -0.036 0.000 0.204 40 D C 1.176 177.477 176.300 0.002 0.000 0.964 40 D CA 2.545 56.533 54.000 -0.020 0.000 0.846 40 D CB 0.374 41.162 40.800 -0.021 0.000 0.962 40 D HN 0.009 8.166 8.370 -0.036 0.192 0.490 41 F N 1.787 121.665 119.950 -0.120 0.000 2.098 41 F HA -0.159 4.318 4.527 -0.083 0.000 0.294 41 F C 1.250 176.989 175.800 -0.103 0.000 1.107 41 F CA 2.741 60.678 58.000 -0.105 0.000 1.234 41 F CB 0.378 39.314 39.000 -0.106 0.000 1.002 41 F HN -0.696 7.586 8.300 0.140 0.102 0.472 42 C N -1.153 118.258 119.300 0.185 0.000 2.396 42 C HA -0.489 4.086 4.460 0.191 0.000 0.279 42 C C 1.999 176.939 174.990 -0.084 0.000 1.229 42 C CA 3.116 62.168 59.018 0.056 0.000 1.801 42 C CB -1.383 26.328 27.740 -0.048 0.000 2.050 42 C HN 0.042 8.393 8.230 0.203 0.000 0.491 43 M N -0.556 118.978 119.600 -0.110 0.000 2.099 43 M HA -0.189 4.453 4.480 -0.084 -0.213 0.262 43 M C 1.261 177.454 176.300 -0.177 0.000 1.067 43 M CA 2.167 57.397 55.300 -0.116 0.000 1.124 43 M CB -1.031 31.512 32.600 -0.095 0.000 1.353 43 M HN -0.617 7.595 8.290 -0.088 0.026 0.410 44 K N -2.954 117.282 120.400 -0.274 0.000 2.059 44 K HA -0.272 3.920 4.320 -0.214 0.000 0.212 44 K C 2.646 179.074 176.600 -0.288 0.000 1.050 44 K CA 2.098 58.197 56.287 -0.312 0.000 0.927 44 K CB -0.146 32.078 32.500 -0.460 0.000 0.714 44 K HN -0.270 7.724 8.250 -0.288 0.083 0.447 45 I N -4.075 116.276 120.570 -0.366 0.000 2.193 45 I HA -0.211 3.858 4.170 -0.168 0.000 0.240 45 I C 0.828 176.949 176.117 0.006 0.000 1.084 45 I CA 1.358 62.548 61.300 -0.184 0.000 1.365 45 I CB 0.319 38.227 38.000 -0.154 0.000 1.064 45 I HN -0.658 7.224 8.210 -0.547 -0.000 0.410 46 H N -2.556 116.446 119.070 -0.114 0.000 2.996 46 H HA 0.281 4.799 4.556 -0.062 0.000 0.368 46 H C -1.002 174.292 175.328 -0.057 0.000 1.185 46 H CA -0.559 55.451 56.048 -0.063 0.000 1.160 46 H CB 3.818 33.563 29.762 -0.029 0.000 1.820 46 H HN -0.050 8.227 8.280 -0.006 0.000 0.547 47 K N 3.374 123.563 120.400 -0.353 0.000 2.486 47 K HA -0.095 4.150 4.320 -0.125 0.000 0.194 47 K C -0.337 176.211 176.600 -0.085 0.000 1.033 47 K CA 1.311 57.478 56.287 -0.199 0.000 1.004 47 K CB 0.089 32.453 32.500 -0.225 0.000 0.798 47 K HN 0.397 8.204 8.250 -0.738 0.000 0.495 48 N N -1.875 116.847 118.700 0.037 0.000 2.377 48 N HA 0.199 4.990 4.740 0.085 0.000 0.259 48 N C -1.524 174.132 175.510 0.243 0.000 1.332 48 N CA -0.636 52.516 53.050 0.170 0.000 0.877 48 N CB 1.652 40.255 38.487 0.192 0.000 1.299 48 N HN -0.592 7.738 8.380 0.039 0.072 0.501 49 L N 0.607 121.958 121.223 0.214 0.000 2.127 49 L HA 0.018 4.441 4.340 0.139 0.000 0.203 49 L C 1.088 178.052 176.870 0.158 0.000 1.080 49 L CA 2.565 57.504 54.840 0.164 0.000 0.768 49 L CB 0.287 42.436 42.059 0.149 0.000 0.924 49 L HN -0.842 7.491 8.230 0.172 0.000 0.444 50 I N -1.090 119.554 120.570 0.124 0.000 2.502 50 I HA -0.453 3.841 4.170 0.206 0.000 0.258 50 I C 0.063 176.290 176.117 0.183 0.000 1.172 50 I CA 2.019 63.410 61.300 0.152 0.000 1.430 50 I CB -0.457 37.588 38.000 0.074 0.000 1.086 50 I HN 0.098 8.361 8.210 0.088 0.000 0.440 51 K N -4.216 116.263 120.400 0.132 0.000 2.148 51 K HA -0.241 4.136 4.320 0.095 0.000 0.204 51 K C 1.732 178.388 176.600 0.094 0.000 1.050 51 K CA 2.197 58.545 56.287 0.102 0.000 0.942 51 K CB -1.020 31.528 32.500 0.081 0.000 0.724 51 K HN 0.028 8.294 8.250 0.123 0.058 0.446 52 E N -2.318 117.946 120.200 0.106 0.000 2.340 52 E HA -0.026 4.348 4.350 0.041 0.000 0.198 52 E C 1.006 177.650 176.600 0.073 0.000 0.961 52 E CA -0.331 56.110 56.400 0.068 0.000 0.905 52 E CB 0.770 30.496 29.700 0.043 0.000 0.884 52 E HN -0.206 8.089 8.360 0.128 0.142 0.491 53 F N 4.260 124.208 119.950 -0.003 0.000 2.549 53 F HA -0.228 4.443 4.527 -0.062 -0.181 0.400 53 F C -0.011 175.777 175.800 -0.020 0.000 1.011 53 F CA 1.146 59.131 58.000 -0.024 0.000 1.148 53 F CB 0.298 39.304 39.000 0.009 0.000 0.993 53 F HN 0.219 8.585 8.300 0.284 0.105 0.540 54 K N 9.650 129.614 120.400 -0.728 0.000 2.214 54 K HA -0.018 4.096 4.320 -0.342 0.000 0.201 54 K C -0.984 175.167 176.600 -0.748 0.000 1.049 54 K CA 0.837 56.799 56.287 -0.542 0.000 0.978 54 K CB 2.989 35.369 32.500 -0.201 0.000 0.842 54 K HN 0.206 8.071 8.250 -0.642 0.000 0.474 55 Y N -8.367 111.273 120.300 -1.099 0.000 2.779 55 Y HA 0.446 4.622 4.550 -0.815 -0.115 0.340 55 Y C -2.946 172.770 175.900 -0.307 0.000 1.252 55 Y CA -1.666 55.994 58.100 -0.734 0.000 1.072 55 Y CB 1.702 39.964 38.460 -0.331 0.000 1.343 55 Y HN -0.975 6.499 8.280 -1.343 0.000 0.450 56 A N -2.548 120.378 122.820 0.176 0.000 2.422 56 A HA 0.717 5.276 4.320 0.068 -0.198 0.302 56 A C -2.285 175.282 177.584 -0.027 0.000 1.041 56 A CA -2.018 50.103 52.037 0.140 0.000 0.708 56 A CB 3.675 22.809 19.000 0.223 0.000 1.257 56 A HN 0.101 8.377 8.150 0.210 0.000 0.414 57 L N 2.995 124.114 121.223 -0.174 0.000 2.297 57 L HA 0.500 4.764 4.340 -0.495 -0.220 0.277 57 L C -0.093 176.193 176.870 -0.974 0.000 1.040 57 L CA -1.146 53.324 54.840 -0.616 0.000 0.867 57 L CB 0.067 41.679 42.059 -0.746 0.000 1.244 57 L HN -0.047 8.132 8.230 -0.085 0.000 0.433 58 V N 3.997 123.519 119.914 -0.653 0.000 2.686 58 V HA 0.249 4.487 4.120 -0.183 -0.228 0.295 58 V C -0.491 175.308 176.094 -0.492 0.000 1.055 58 V CA -0.480 61.584 62.300 -0.394 0.000 1.050 58 V CB 0.690 32.379 31.823 -0.223 0.000 0.984 58 V HN -0.374 7.491 8.190 -0.540 0.000 0.482 59 W N 5.748 127.075 121.300 0.045 0.000 2.453 59 W HA 0.205 4.890 4.660 0.042 0.000 0.310 59 W C -1.257 175.301 176.519 0.065 0.000 1.000 59 W CA -0.815 56.562 57.345 0.053 0.000 1.367 59 W CB 1.745 31.241 29.460 0.060 0.000 1.269 59 W HN -0.057 8.468 8.180 0.263 -0.187 0.418 60 G N 0.533 109.456 108.800 0.205 0.000 2.327 60 G HA2 0.053 4.105 3.960 0.152 0.000 0.291 60 G HA3 0.053 4.109 3.960 0.159 0.000 0.291 60 G C -0.562 174.394 174.900 0.092 0.000 1.290 60 G CA -0.153 45.038 45.100 0.152 0.000 0.857 60 G HN -0.286 8.091 8.290 0.145 0.000 0.520 61 L N -0.542 120.727 121.223 0.077 0.000 2.079 61 L HA -0.271 4.090 4.340 0.036 0.000 0.210 61 L C 1.392 178.293 176.870 0.052 0.000 1.081 61 L CA 2.182 57.053 54.840 0.051 0.000 0.752 61 L CB -0.106 41.982 42.059 0.048 0.000 0.896 61 L HN 0.423 8.705 8.230 0.086 0.000 0.433 62 S N -2.762 112.980 115.700 0.069 0.000 2.409 62 S HA -0.287 4.218 4.470 0.057 0.000 0.237 62 S C 0.100 174.754 174.600 0.091 0.000 1.060 62 S CA 2.421 60.671 58.200 0.083 0.000 1.052 62 S CB 0.497 63.776 63.200 0.131 0.000 0.871 62 S HN -0.485 8.055 8.310 0.079 -0.183 0.465 63 V N -4.797 115.156 119.914 0.064 0.000 2.715 63 V HA 0.165 4.326 4.120 0.069 0.000 0.310 63 V C -0.371 175.731 176.094 0.014 0.000 1.054 63 V CA -1.478 60.848 62.300 0.044 0.000 0.928 63 V CB 2.321 34.140 31.823 -0.006 0.000 1.007 63 V HN -0.673 7.533 8.190 0.057 0.018 0.437 64 K N 0.978 121.387 120.400 0.016 0.000 2.007 64 K HA -0.079 4.171 4.320 -0.117 0.000 0.206 64 K C 0.615 177.053 176.600 -0.270 0.000 1.047 64 K CA 2.061 58.283 56.287 -0.108 0.000 0.937 64 K CB 0.344 32.814 32.500 -0.049 0.000 0.718 64 K HN 0.420 8.709 8.250 0.066 0.000 0.438 65 H N 0.217 119.285 119.070 -0.003 0.000 2.638 65 H HA 0.136 4.700 4.556 0.014 0.000 0.317 65 H C -1.899 173.410 175.328 -0.032 0.000 1.006 65 H CA -0.831 55.214 56.048 -0.005 0.000 1.222 65 H CB 0.353 30.110 29.762 -0.009 0.000 1.419 65 H HN -0.306 8.107 8.280 0.222 0.000 0.489 66 N N 3.353 122.095 118.700 0.069 0.000 2.404 66 N HA 0.274 5.039 4.740 -0.111 -0.091 0.297 66 N C -1.661 173.906 175.510 0.094 0.000 1.163 66 N CA -2.110 50.932 53.050 -0.014 0.000 0.864 66 N CB 0.195 38.661 38.487 -0.035 0.000 1.247 66 N HN -0.091 8.335 8.380 0.075 0.000 0.510 67 P HA 0.007 3.962 4.420 -0.775 0.000 0.271 67 P C -1.608 175.543 177.300 -0.249 0.000 1.218 67 P CA -0.197 62.709 63.100 -0.324 0.000 0.780 67 P CB 1.565 33.158 31.700 -0.179 0.000 0.901 68 Q N 1.892 121.477 119.800 -0.358 0.000 2.337 68 Q HA 0.220 4.460 4.340 -0.168 0.000 0.270 68 Q C -1.138 174.705 176.000 -0.261 0.000 1.043 68 Q CA -1.087 54.576 55.803 -0.234 0.000 0.794 68 Q CB 3.427 32.063 28.738 -0.170 0.000 1.281 68 Q HN 0.082 8.019 8.270 -0.555 0.000 0.446 69 K N 7.809 128.089 120.400 -0.200 0.000 2.379 69 K HA -0.044 4.317 4.320 -0.138 -0.123 0.284 69 K C -0.466 176.047 176.600 -0.146 0.000 1.044 69 K CA 0.576 56.759 56.287 -0.173 0.000 0.974 69 K CB 0.237 32.606 32.500 -0.219 0.000 0.962 69 K HN 0.321 8.466 8.250 -0.176 0.000 0.474 70 V N 1.016 120.866 119.914 -0.106 0.000 2.962 70 V HA 0.444 4.516 4.120 -0.079 0.000 0.313 70 V C -1.887 174.271 176.094 0.106 0.000 1.099 70 V CA -2.963 59.280 62.300 -0.094 0.000 0.971 70 V CB 3.692 35.270 31.823 -0.409 0.000 1.028 70 V HN 0.048 8.212 8.190 -0.043 0.000 0.430 71 G N 1.032 109.930 108.800 0.163 0.000 2.773 71 G HA2 0.143 4.288 3.960 0.309 0.000 0.186 71 G HA3 0.143 4.226 3.960 0.204 0.000 0.186 71 G C -0.548 174.587 174.900 0.392 0.000 1.411 71 G CA -0.109 45.162 45.100 0.285 0.000 1.054 71 G HN 0.398 8.763 8.290 0.125 0.000 0.579 72 K N -2.422 118.169 120.400 0.318 0.000 2.367 72 K HA -0.008 4.294 4.320 -0.031 0.000 0.194 72 K C -0.293 176.349 176.600 0.070 0.000 1.027 72 K CA 1.619 57.978 56.287 0.119 0.000 1.075 72 K CB 0.222 32.785 32.500 0.105 0.000 0.845 72 K HN 0.107 8.530 8.250 0.289 0.000 0.529 73 D N -5.603 114.860 120.400 0.105 0.000 2.339 73 D HA -0.094 4.566 4.640 0.034 0.000 0.217 73 D C -0.717 175.623 176.300 0.066 0.000 1.050 73 D CA -0.312 53.726 54.000 0.064 0.000 0.856 73 D CB -1.011 39.824 40.800 0.059 0.000 0.922 73 D HN -0.059 8.342 8.370 0.142 0.054 0.518 74 H N 1.441 120.516 119.070 0.009 0.000 2.732 74 H HA -0.017 4.536 4.556 -0.005 0.000 0.351 74 H C -0.751 174.556 175.328 -0.034 0.000 1.090 74 H CA 0.865 56.909 56.048 -0.007 0.000 1.431 74 H CB 1.145 30.910 29.762 0.005 0.000 1.447 74 H HN -0.816 7.524 8.280 0.210 0.067 0.582 75 T N 6.615 120.785 114.554 -0.641 0.000 2.806 75 T HA 0.073 4.436 4.350 -0.239 -0.157 0.290 75 T C -1.109 173.362 174.700 -0.382 0.000 0.966 75 T CA -0.221 61.631 62.100 -0.414 0.000 1.060 75 T CB 0.964 69.631 68.868 -0.335 0.000 0.927 75 T HN 0.105 7.755 8.240 -0.983 0.000 0.485 76 L N 6.033 127.151 121.223 -0.175 0.000 2.357 76 L HA 0.122 4.458 4.340 -0.006 0.000 0.273 76 L C -1.234 175.561 176.870 -0.125 0.000 1.080 76 L CA -0.921 53.868 54.840 -0.084 0.000 0.803 76 L CB 1.726 43.755 42.059 -0.050 0.000 1.174 76 L HN 0.317 8.341 8.230 -0.165 0.108 0.443 77 E N -0.085 120.080 120.200 -0.059 0.000 2.336 77 E HA 0.200 4.480 4.350 -0.116 0.000 0.267 77 E C -1.926 174.668 176.600 -0.011 0.000 0.906 77 E CA -2.478 53.890 56.400 -0.053 0.000 0.781 77 E CB 2.494 32.188 29.700 -0.009 0.000 1.261 77 E HN -0.164 8.192 8.360 -0.008 0.000 0.436 78 D N 0.273 120.678 120.400 0.009 0.000 2.443 78 D HA -0.433 4.396 4.640 -0.011 -0.197 0.239 78 D C 0.260 176.600 176.300 0.066 0.000 1.136 78 D CA 1.392 55.407 54.000 0.026 0.000 0.879 78 D CB 0.675 41.509 40.800 0.057 0.000 1.195 78 D HN -0.053 8.326 8.370 0.016 0.000 0.443 79 E N -1.201 119.040 120.200 0.069 0.000 2.287 79 E HA -0.418 4.159 4.350 0.378 0.000 0.229 79 E C -1.826 174.938 176.600 0.273 0.000 1.194 79 E CA 1.417 57.961 56.400 0.239 0.000 0.704 79 E CB -1.395 28.439 29.700 0.223 0.000 1.216 79 E HN -0.036 8.313 8.360 -0.019 0.000 0.381 80 D N -2.171 118.361 120.400 0.220 0.000 2.780 80 D HA 0.271 5.077 4.640 0.276 0.000 0.242 80 D C -1.553 174.923 176.300 0.293 0.000 1.135 80 D CA -1.339 52.803 54.000 0.237 0.000 0.859 80 D CB 3.268 44.146 40.800 0.130 0.000 1.530 80 D HN -0.771 7.650 8.370 0.085 0.000 0.493 81 V N 4.684 124.818 119.914 0.366 0.000 2.472 81 V HA 0.466 4.988 4.120 0.330 -0.204 0.290 81 V C -1.529 174.770 176.094 0.341 0.000 1.037 81 V CA -0.532 61.994 62.300 0.378 0.000 0.908 81 V CB 1.736 33.805 31.823 0.409 0.000 0.985 81 V HN -0.185 8.233 8.190 0.379 0.000 0.454 82 I N 5.816 126.489 120.570 0.172 0.000 2.499 82 I HA 0.476 4.866 4.170 0.099 -0.160 0.288 82 I C -2.711 173.459 176.117 0.088 0.000 1.048 82 I CA -2.467 58.865 61.300 0.054 0.000 1.062 82 I CB 3.750 41.623 38.000 -0.211 0.000 1.238 82 I HN 0.573 8.846 8.210 0.105 0.000 0.426 83 Q N 9.752 129.671 119.800 0.198 0.000 2.430 83 Q HA 0.265 4.845 4.340 0.140 -0.156 0.245 83 Q C -1.167 174.864 176.000 0.051 0.000 1.021 83 Q CA -1.787 54.126 55.803 0.184 0.000 0.867 83 Q CB 0.992 29.959 28.738 0.382 0.000 1.210 83 Q HN 0.104 8.473 8.270 0.164 0.000 0.487 84 I N 7.688 128.277 120.570 0.031 0.000 2.505 84 I HA -0.098 4.156 4.170 0.140 0.000 0.287 84 I C -0.410 175.689 176.117 -0.030 0.000 1.104 84 I CA -1.186 60.156 61.300 0.069 0.000 1.387 84 I CB -1.907 36.182 38.000 0.148 0.000 1.404 84 I HN 0.317 8.544 8.210 0.028 0.000 0.528 85 V N 4.844 124.626 119.914 -0.220 0.000 2.630 85 V HA 0.457 4.459 4.120 -0.196 0.000 0.305 85 V C -1.913 174.017 176.094 -0.272 0.000 1.046 85 V CA -2.547 59.538 62.300 -0.358 0.000 0.934 85 V CB 1.867 33.171 31.823 -0.864 0.000 1.003 85 V HN -0.277 7.746 8.190 -0.280 0.000 0.451 86 K N 4.540 124.847 120.400 -0.155 0.000 2.274 86 K HA 0.274 4.705 4.320 -0.085 -0.161 0.262 86 K C -0.178 176.377 176.600 -0.075 0.000 0.961 86 K CA -1.706 54.528 56.287 -0.088 0.000 0.833 86 K CB 1.425 33.903 32.500 -0.037 0.000 1.102 86 K HN 0.074 8.247 8.250 -0.127 0.000 0.436 87 K N 4.195 124.559 120.400 -0.061 0.000 2.580 87 K HA -0.238 4.073 4.320 -0.015 0.000 0.278 87 K C -0.366 176.228 176.600 -0.010 0.000 0.960 87 K CA 1.313 57.585 56.287 -0.025 0.000 0.988 87 K CB 0.301 32.792 32.500 -0.015 0.000 0.887 87 K HN -0.024 8.186 8.250 -0.066 0.000 0.509 88 S N 1.979 117.681 115.700 0.004 0.000 2.669 88 S HA 0.232 4.702 4.470 0.001 0.000 0.315 88 S C -0.957 173.647 174.600 0.006 0.000 1.106 88 S CA -0.462 57.742 58.200 0.006 0.000 1.107 88 S CB -0.574 62.634 63.200 0.013 0.000 0.990 88 S HN 0.114 8.432 8.310 0.012 0.000 0.471 89 G N 4.380 113.182 108.800 0.003 0.000 2.506 89 G HA2 0.208 4.170 3.960 0.003 0.000 0.292 89 G HA3 0.208 4.169 3.960 0.003 0.000 0.292 89 G C -3.231 171.670 174.900 0.002 0.000 1.425 89 G CA 0.030 45.132 45.100 0.003 0.000 0.788 89 G HN -0.085 8.205 8.290 0.001 0.000 0.490 90 P HA 0.111 4.532 4.420 0.002 0.000 0.269 90 P C -1.023 176.279 177.300 0.003 0.000 1.252 90 P CA -0.102 62.999 63.100 0.002 0.000 0.780 90 P CB 0.210 31.912 31.700 0.002 0.000 0.829 91 S N 3.604 119.305 115.700 0.002 0.000 2.442 91 S HA 0.154 4.627 4.470 0.004 0.000 0.297 91 S C 0.141 174.743 174.600 0.003 0.000 1.131 91 S CA -0.720 57.482 58.200 0.003 0.000 1.092 91 S CB 0.880 64.081 63.200 0.002 0.000 0.998 91 S HN 0.070 8.381 8.310 0.002 0.000 0.478 92 S N 5.939 121.642 115.700 0.004 0.000 2.465 92 S HA 0.020 4.492 4.470 0.004 0.000 0.279 92 S C 0.690 175.293 174.600 0.005 0.000 1.201 92 S CA 0.211 58.414 58.200 0.004 0.000 1.053 92 S CB 0.549 63.751 63.200 0.005 0.000 0.953 92 S HN 0.420 8.733 8.310 0.005 0.000 0.488 93 G N 0.000 108.803 108.800 0.004 0.000 5.446 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 93 G CA 0.000 45.103 45.100 0.005 0.000 0.502 93 G HN 0.000 8.292 8.290 0.004 0.000 0.925