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 2ecc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKRK TKEQLAILKS FFLQCQWARR EDYQKLEQIT GLPRPEIIQW DATA SEQUENCE FGDTRYALKH GQLKWFRDNA SGPSSG 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 0.000 1 G HA3 0.000 3.965 3.960 0.009 0.000 0.000 1 G C 0.000 174.906 174.900 0.010 0.000 0.000 1 G CA 0.000 45.107 45.100 0.011 0.000 0.000 2 S N -0.001 115.703 115.700 0.006 0.000 2.579 2 S HA 0.243 4.716 4.470 0.005 0.000 0.272 2 S C 0.091 174.692 174.600 0.002 0.000 1.141 2 S CA -0.749 57.454 58.200 0.004 0.000 0.843 2 S CB 1.309 64.512 63.200 0.005 0.000 1.122 2 S HN 0.081 8.394 8.310 0.005 0.000 0.468 3 S N 1.648 117.349 115.700 0.001 0.000 2.586 3 S HA -0.067 4.403 4.470 -0.000 0.000 0.256 3 S C 1.069 175.668 174.600 -0.002 0.000 1.392 3 S CA 0.294 58.494 58.200 -0.000 0.000 0.983 3 S CB 0.723 63.922 63.200 -0.001 0.000 0.897 3 S HN 0.129 8.440 8.310 0.001 0.000 0.566 4 G N -0.035 108.764 108.800 -0.002 0.000 3.581 4 G HA2 0.004 3.962 3.960 -0.004 0.000 0.255 4 G HA3 0.004 3.962 3.960 -0.004 0.000 0.255 4 G C -1.388 173.510 174.900 -0.003 0.000 1.121 4 G CA -0.385 44.713 45.100 -0.003 0.000 1.739 4 G HN 0.230 8.518 8.290 -0.002 0.000 0.646 5 S N 1.923 117.622 115.700 -0.003 0.000 2.474 5 S HA 0.131 4.600 4.470 -0.002 0.000 0.320 5 S C -0.847 173.753 174.600 -0.001 0.000 1.067 5 S CA -0.507 57.692 58.200 -0.002 0.000 1.127 5 S CB 0.647 63.845 63.200 -0.002 0.000 0.971 5 S HN -0.538 7.686 8.310 -0.002 0.085 0.472 6 S N 6.830 122.529 115.700 -0.001 0.000 2.448 6 S HA 0.207 4.677 4.470 0.001 0.000 0.320 6 S C -0.240 174.362 174.600 0.003 0.000 1.071 6 S CA -0.060 58.141 58.200 0.000 0.000 1.113 6 S CB 0.703 63.901 63.200 -0.003 0.000 0.972 6 S HN 0.203 8.512 8.310 -0.002 0.000 0.465 7 G N 2.948 111.753 108.800 0.008 0.000 2.733 7 G HA2 0.288 4.253 3.960 0.008 0.000 0.289 7 G HA3 0.288 4.253 3.960 0.008 0.000 0.289 7 G C -1.738 173.176 174.900 0.022 0.000 1.473 7 G CA 0.460 45.566 45.100 0.011 0.000 1.123 7 G HN 0.019 8.315 8.290 0.010 0.000 0.544 8 K N 0.909 121.324 120.400 0.024 0.000 2.564 8 K HA 0.174 4.531 4.320 0.061 0.000 0.201 8 K C -0.178 176.442 176.600 0.034 0.000 1.086 8 K CA -0.767 55.545 56.287 0.043 0.000 1.062 8 K CB 0.102 32.629 32.500 0.045 0.000 0.849 8 K HN 0.179 8.439 8.250 0.017 0.000 0.529 9 R N 1.236 121.746 120.500 0.016 0.000 2.605 9 R HA -0.086 4.259 4.340 0.008 0.000 0.271 9 R C 0.034 176.332 176.300 -0.004 0.000 1.418 9 R CA 0.237 56.341 56.100 0.006 0.000 1.102 9 R CB -0.976 29.324 30.300 -0.001 0.000 1.131 9 R HN 0.005 8.283 8.270 0.013 0.000 0.554 10 K N 3.091 123.489 120.400 -0.005 0.000 2.295 10 K HA 0.301 4.595 4.320 -0.043 0.000 0.239 10 K C -0.274 176.303 176.600 -0.038 0.000 0.991 10 K CA -1.460 54.807 56.287 -0.033 0.000 0.845 10 K CB 2.595 35.066 32.500 -0.047 0.000 1.197 10 K HN -0.231 8.024 8.250 0.009 0.000 0.441 11 T N -0.579 113.939 114.554 -0.060 0.000 2.859 11 T HA 0.299 4.626 4.350 -0.040 0.000 0.281 11 T C 0.802 175.457 174.700 -0.075 0.000 1.005 11 T CA -1.616 60.450 62.100 -0.056 0.000 1.025 11 T CB 2.800 71.637 68.868 -0.052 0.000 0.977 11 T HN 0.168 8.566 8.240 -0.078 -0.206 0.458 12 K N 5.984 126.349 120.400 -0.060 0.000 2.107 12 K HA -0.476 3.798 4.320 -0.078 0.000 0.211 12 K C 1.837 178.378 176.600 -0.098 0.000 1.049 12 K CA 3.620 59.864 56.287 -0.072 0.000 0.927 12 K CB -0.393 32.077 32.500 -0.050 0.000 0.714 12 K HN 0.802 9.026 8.250 -0.044 0.000 0.452 13 E N -2.415 117.735 120.200 -0.083 0.000 2.023 13 E HA -0.342 3.958 4.350 -0.083 0.000 0.196 13 E C 2.381 178.910 176.600 -0.119 0.000 1.003 13 E CA 3.505 59.853 56.400 -0.087 0.000 0.809 13 E CB -0.326 29.335 29.700 -0.065 0.000 0.755 13 E HN 0.215 8.525 8.360 -0.067 0.009 0.449 14 Q N -1.050 118.674 119.800 -0.127 0.000 2.061 14 Q HA -0.359 3.893 4.340 -0.147 0.000 0.204 14 Q C 2.839 178.683 176.000 -0.261 0.000 0.984 14 Q CA 2.954 58.656 55.803 -0.167 0.000 0.846 14 Q CB 0.138 28.784 28.738 -0.154 0.000 0.902 14 Q HN -0.664 7.543 8.270 -0.105 0.000 0.421 15 L N -1.648 119.411 121.223 -0.273 0.000 2.083 15 L HA -0.382 3.603 4.340 -0.591 0.000 0.209 15 L C 1.744 178.381 176.870 -0.388 0.000 1.083 15 L CA 2.545 57.154 54.840 -0.384 0.000 0.752 15 L CB -0.435 41.484 42.059 -0.233 0.000 0.899 15 L HN 0.307 8.416 8.230 -0.202 0.000 0.433 16 A N -0.684 121.974 122.820 -0.270 0.000 1.917 16 A HA -0.343 3.803 4.320 -0.291 0.000 0.219 16 A C 1.975 179.426 177.584 -0.220 0.000 1.182 16 A CA 3.329 55.222 52.037 -0.240 0.000 0.633 16 A CB -1.080 17.828 19.000 -0.153 0.000 0.819 16 A HN 0.253 8.070 8.150 -0.215 0.204 0.448 17 I N -2.991 117.464 120.570 -0.193 0.000 2.493 17 I HA -0.403 3.726 4.170 -0.067 0.000 0.254 17 I C 1.592 177.627 176.117 -0.136 0.000 1.160 17 I CA 2.882 64.108 61.300 -0.123 0.000 1.445 17 I CB 0.011 37.953 38.000 -0.096 0.000 1.086 17 I HN -0.718 7.366 8.210 -0.199 0.006 0.433 18 L N -0.380 120.628 121.223 -0.358 0.000 2.049 18 L HA -0.377 3.776 4.340 -0.310 0.000 0.203 18 L C 1.475 178.156 176.870 -0.316 0.000 1.074 18 L CA 2.885 57.390 54.840 -0.558 0.000 0.749 18 L CB -0.238 40.953 42.059 -1.447 0.000 0.907 18 L HN -0.523 7.294 8.230 -0.430 0.155 0.439 19 K N -1.131 118.997 120.400 -0.452 0.000 2.127 19 K HA -0.495 3.463 4.320 -0.603 0.000 0.208 19 K C 2.662 179.247 176.600 -0.025 0.000 1.047 19 K CA 3.902 59.837 56.287 -0.586 0.000 0.927 19 K CB -0.471 31.310 32.500 -1.198 0.000 0.716 19 K HN 0.361 8.269 8.250 -0.570 0.000 0.450 20 S N -2.125 113.578 115.700 0.004 0.000 2.383 20 S HA -0.229 4.315 4.470 0.124 0.000 0.227 20 S C 1.651 176.389 174.600 0.231 0.000 1.026 20 S CA 3.115 61.384 58.200 0.115 0.000 0.981 20 S CB -0.031 63.201 63.200 0.052 0.000 0.818 20 S HN -0.648 7.588 8.310 -0.098 0.015 0.472 21 F N 2.937 122.998 119.950 0.183 0.000 2.084 21 F HA -0.326 4.341 4.527 0.234 0.000 0.296 21 F C 1.162 177.269 175.800 0.511 0.000 1.111 21 F CA 3.617 61.809 58.000 0.319 0.000 1.224 21 F CB 0.169 39.415 39.000 0.410 0.000 0.991 21 F HN -0.304 8.082 8.300 0.357 0.128 0.471 22 F N -0.043 120.361 119.950 0.757 0.000 2.111 22 F HA -0.468 4.832 4.527 1.039 -0.149 0.300 22 F C 1.765 177.952 175.800 0.645 0.000 1.088 22 F CA 3.695 62.175 58.000 0.800 0.000 1.243 22 F CB -0.029 39.447 39.000 0.793 0.000 0.996 22 F HN 0.032 8.850 8.300 0.862 0.000 0.483 23 L N -3.350 118.224 121.223 0.584 0.000 1.989 23 L HA -0.465 4.017 4.340 0.237 0.000 0.211 23 L C 2.439 179.356 176.870 0.078 0.000 1.071 23 L CA 2.655 57.645 54.840 0.251 0.000 0.749 23 L CB -0.421 41.734 42.059 0.160 0.000 0.890 23 L HN -0.826 7.830 8.230 0.719 0.005 0.431 24 Q N -3.361 116.467 119.800 0.048 0.000 2.170 24 Q HA -0.233 4.074 4.340 -0.055 0.000 0.203 24 Q C 0.599 176.568 176.000 -0.051 0.000 0.976 24 Q CA 2.225 57.989 55.803 -0.065 0.000 0.858 24 Q CB 0.733 29.349 28.738 -0.204 0.000 0.907 24 Q HN -0.642 7.685 8.270 0.095 0.000 0.433 25 C N -1.653 117.664 119.300 0.029 0.000 2.968 25 C HA 0.159 4.666 4.460 0.078 0.000 0.389 25 C C -0.657 174.461 174.990 0.214 0.000 1.068 25 C CA -0.200 58.878 59.018 0.100 0.000 1.272 25 C CB 1.528 29.304 27.740 0.060 0.000 1.711 25 C HN 0.246 8.431 8.230 0.115 0.115 0.501 26 Q N 4.965 124.785 119.800 0.032 0.000 2.308 26 Q HA -0.185 3.647 4.340 -0.995 -0.088 0.209 26 Q C -1.192 174.831 176.000 0.039 0.000 0.985 26 Q CA 3.199 58.833 55.803 -0.281 0.000 0.881 26 Q CB 0.326 28.899 28.738 -0.274 0.000 0.917 26 Q HN 0.505 8.806 8.270 0.052 0.000 0.443 27 W N -4.154 117.233 121.300 0.144 0.000 2.883 27 W HA 0.074 4.799 4.660 0.108 0.000 0.335 27 W C -1.585 174.854 176.519 -0.132 0.000 1.083 27 W CA -1.284 56.093 57.345 0.052 0.000 1.233 27 W CB 1.997 31.492 29.460 0.057 0.000 1.412 27 W HN -0.896 7.500 8.180 0.448 0.053 0.490 28 A N 2.935 125.587 122.820 -0.281 0.000 2.337 28 A HA 0.397 4.604 4.320 -0.190 0.000 0.331 28 A C -1.201 176.033 177.584 -0.583 0.000 1.137 28 A CA -1.389 50.288 52.037 -0.601 0.000 0.807 28 A CB 2.597 20.708 19.000 -1.481 0.000 1.250 28 A HN 0.073 8.021 8.150 -0.337 0.000 0.468 29 R N -1.109 119.130 120.500 -0.434 0.000 2.606 29 R HA 0.128 4.438 4.340 -0.051 0.000 0.249 29 R C 1.363 177.572 176.300 -0.151 0.000 1.127 29 R CA -1.385 54.606 56.100 -0.182 0.000 1.133 29 R CB 0.996 31.261 30.300 -0.059 0.000 1.243 29 R HN 0.270 8.335 8.270 -0.341 0.000 0.558 30 R N 0.743 121.292 120.500 0.083 0.000 2.235 30 R HA -0.261 4.307 4.340 0.380 0.000 0.213 30 R C 2.195 178.555 176.300 0.101 0.000 1.059 30 R CA 3.174 59.383 56.100 0.181 0.000 0.997 30 R CB -0.177 30.204 30.300 0.136 0.000 0.884 30 R HN 0.528 8.842 8.270 0.073 0.000 0.462 31 E N -3.345 116.877 120.200 0.036 0.000 2.318 31 E HA -0.071 4.417 4.350 0.045 -0.111 0.193 31 E C 0.637 177.250 176.600 0.022 0.000 0.998 31 E CA 1.755 58.174 56.400 0.032 0.000 0.859 31 E CB -0.137 29.577 29.700 0.024 0.000 0.812 31 E HN 0.064 8.390 8.360 0.015 0.042 0.492 32 D N -0.811 119.569 120.400 -0.034 0.000 2.259 32 D HA 0.012 4.686 4.640 0.057 0.000 0.216 32 D C 1.721 177.963 176.300 -0.096 0.000 0.961 32 D CA 3.356 57.337 54.000 -0.031 0.000 0.878 32 D CB 0.502 41.306 40.800 0.005 0.000 1.009 32 D HN -0.845 7.322 8.370 -0.089 0.150 0.490 33 Y N -1.058 119.192 120.300 -0.082 0.000 2.081 33 Y HA -0.514 3.911 4.550 -0.207 0.000 0.280 33 Y C 1.713 177.574 175.900 -0.065 0.000 1.163 33 Y CA 3.203 61.233 58.100 -0.116 0.000 1.135 33 Y CB -0.587 37.831 38.460 -0.071 0.000 0.970 33 Y HN -0.023 8.106 8.280 -0.252 0.000 0.498 34 Q N -3.553 116.331 119.800 0.141 0.000 2.242 34 Q HA -0.418 3.965 4.340 0.073 0.000 0.211 34 Q C 1.439 177.470 176.000 0.052 0.000 0.992 34 Q CA 2.743 58.593 55.803 0.079 0.000 0.889 34 Q CB -0.776 27.999 28.738 0.063 0.000 0.913 34 Q HN -0.192 8.173 8.270 0.158 0.000 0.422 35 K N -0.794 119.634 120.400 0.048 0.000 2.062 35 K HA -0.158 4.187 4.320 0.041 0.000 0.205 35 K C 2.301 178.917 176.600 0.026 0.000 1.051 35 K CA 1.956 58.269 56.287 0.044 0.000 0.941 35 K CB 0.125 32.669 32.500 0.074 0.000 0.719 35 K HN -0.449 7.692 8.250 0.049 0.139 0.440 36 L N 0.090 121.310 121.223 -0.006 0.000 2.081 36 L HA -0.383 3.936 4.340 -0.035 0.000 0.212 36 L C 1.587 178.446 176.870 -0.019 0.000 1.080 36 L CA 2.928 57.745 54.840 -0.039 0.000 0.754 36 L CB -0.413 41.598 42.059 -0.081 0.000 0.893 36 L HN -0.606 7.528 8.230 -0.021 0.083 0.433 37 E N -1.811 118.391 120.200 0.004 0.000 2.472 37 E HA -0.290 4.183 4.350 -0.022 -0.136 0.200 37 E C 1.362 177.958 176.600 -0.008 0.000 1.046 37 E CA 2.083 58.479 56.400 -0.006 0.000 0.871 37 E CB -0.349 29.354 29.700 0.005 0.000 0.806 37 E HN -0.270 8.091 8.360 0.025 0.014 0.533 38 Q N -1.439 118.361 119.800 0.000 0.000 2.396 38 Q HA -0.044 4.295 4.340 -0.002 0.000 0.220 38 Q C 1.731 177.729 176.000 -0.004 0.000 0.900 38 Q CA 2.106 57.910 55.803 0.002 0.000 0.925 38 Q CB 0.769 29.514 28.738 0.013 0.000 1.065 38 Q HN -0.028 8.020 8.270 0.006 0.226 0.535 39 I N -5.175 115.392 120.570 -0.006 0.000 3.081 39 I HA 0.168 4.334 4.170 -0.007 0.000 0.274 39 I C 1.400 177.495 176.117 -0.037 0.000 1.178 39 I CA 1.607 62.900 61.300 -0.011 0.000 1.460 39 I CB 0.906 38.911 38.000 0.008 0.000 1.137 39 I HN -0.599 7.498 8.210 -0.004 0.111 0.443 40 T N -2.197 112.325 114.554 -0.055 0.000 3.037 40 T HA 0.048 4.343 4.350 -0.091 0.000 0.251 40 T C 1.216 175.875 174.700 -0.069 0.000 1.079 40 T CA -0.096 61.953 62.100 -0.086 0.000 1.067 40 T CB 1.565 70.352 68.868 -0.134 0.000 0.948 40 T HN 0.099 8.204 8.240 -0.047 0.107 0.496 41 G N 1.334 110.105 108.800 -0.047 0.000 2.168 41 G HA2 -0.306 3.768 3.960 -0.027 0.000 0.257 41 G HA3 -0.306 3.632 3.960 -0.036 0.000 0.257 41 G C -0.480 174.395 174.900 -0.041 0.000 0.997 41 G CA 0.624 45.701 45.100 -0.037 0.000 0.708 41 G HN -0.220 8.047 8.290 -0.040 0.000 0.520 42 L N -0.264 120.929 121.223 -0.051 0.000 2.334 42 L HA 0.350 4.664 4.340 -0.043 0.000 0.276 42 L C -2.108 174.739 176.870 -0.039 0.000 1.014 42 L CA -3.584 51.225 54.840 -0.051 0.000 0.815 42 L CB 1.328 43.341 42.059 -0.076 0.000 1.268 42 L HN -0.817 7.334 8.230 -0.058 0.044 0.428 43 P HA -0.093 4.313 4.420 -0.023 0.000 0.266 43 P C -0.125 177.150 177.300 -0.041 0.000 1.186 43 P CA 0.255 63.338 63.100 -0.029 0.000 0.767 43 P CB 0.571 32.256 31.700 -0.025 0.000 0.820 44 R N 2.256 122.729 120.500 -0.045 0.000 2.103 44 R HA -0.289 4.005 4.340 -0.078 0.000 0.242 44 R C -0.051 176.163 176.300 -0.144 0.000 1.142 44 R CA 5.506 61.554 56.100 -0.087 0.000 0.960 44 R CB -2.502 27.759 30.300 -0.066 0.000 0.858 44 R HN 0.538 8.789 8.270 -0.031 0.000 0.439 45 P HA -0.123 4.234 4.420 -0.105 0.000 0.220 45 P C 1.367 178.640 177.300 -0.046 0.000 1.148 45 P CA 2.737 65.791 63.100 -0.077 0.000 0.803 45 P CB -0.598 31.077 31.700 -0.042 0.000 0.782 46 E N -2.438 117.744 120.200 -0.031 0.000 2.216 46 E HA -0.191 4.172 4.350 0.021 0.000 0.192 46 E C 1.625 178.249 176.600 0.041 0.000 0.988 46 E CA 2.292 58.694 56.400 0.004 0.000 0.834 46 E CB 0.116 29.809 29.700 -0.011 0.000 0.772 46 E HN -0.452 7.726 8.360 -0.042 0.157 0.479 47 I N -0.511 120.063 120.570 0.007 0.000 2.429 47 I HA -0.354 3.870 4.170 0.091 0.000 0.247 47 I C 1.737 177.994 176.117 0.233 0.000 1.099 47 I CA 3.769 65.126 61.300 0.095 0.000 1.422 47 I CB 0.271 38.315 38.000 0.073 0.000 1.112 47 I HN -0.563 7.515 8.210 -0.045 0.106 0.430 48 I N -0.614 119.863 120.570 -0.155 0.000 2.113 48 I HA -0.674 3.214 4.170 -0.471 0.000 0.242 48 I C 1.930 178.115 176.117 0.114 0.000 1.064 48 I CA 4.654 65.772 61.300 -0.303 0.000 1.320 48 I CB -0.481 37.187 38.000 -0.554 0.000 1.028 48 I HN 0.298 8.336 8.210 -0.286 0.000 0.406 49 Q N -1.425 118.425 119.800 0.083 0.000 2.084 49 Q HA -0.370 4.016 4.340 0.077 0.000 0.202 49 Q C 1.868 177.961 176.000 0.155 0.000 0.978 49 Q CA 2.985 58.848 55.803 0.100 0.000 0.844 49 Q CB -0.180 28.593 28.738 0.059 0.000 0.898 49 Q HN -0.694 7.589 8.270 0.021 0.000 0.426 50 W N 0.570 121.883 121.300 0.021 0.000 2.301 50 W HA -0.496 4.131 4.660 -0.054 0.000 0.325 50 W C 1.889 178.381 176.519 -0.045 0.000 1.250 50 W CA 3.627 60.949 57.345 -0.039 0.000 1.261 50 W CB -0.188 29.213 29.460 -0.098 0.000 1.157 50 W HN -0.750 7.558 8.180 0.338 0.074 0.473 51 F N -3.190 116.952 119.950 0.319 0.000 2.115 51 F HA -0.486 4.040 4.527 -0.002 0.000 0.300 51 F C 2.589 178.246 175.800 -0.239 0.000 1.092 51 F CA 4.327 62.394 58.000 0.111 0.000 1.245 51 F CB -0.777 38.439 39.000 0.359 0.000 0.995 51 F HN -0.234 8.590 8.300 0.872 0.000 0.481 52 G N -2.004 106.805 108.800 0.016 0.000 2.480 52 G HA2 -0.489 3.348 3.960 -0.205 0.000 0.216 52 G HA3 -0.489 3.452 3.960 -0.033 0.000 0.216 52 G C 1.033 175.831 174.900 -0.171 0.000 1.200 52 G CA 2.021 47.057 45.100 -0.106 0.000 0.782 52 G HN -0.663 7.625 8.290 0.156 0.095 0.554 53 D N 0.962 121.238 120.400 -0.207 0.000 2.123 53 D HA -0.230 4.371 4.640 -0.064 0.000 0.196 53 D C 2.262 178.352 176.300 -0.350 0.000 0.992 53 D CA 3.360 57.239 54.000 -0.202 0.000 0.833 53 D CB 0.172 40.844 40.800 -0.214 0.000 0.954 53 D HN -0.562 7.700 8.370 -0.180 0.000 0.455 54 T N 1.466 115.577 114.554 -0.738 0.000 2.665 54 T HA -0.458 3.345 4.350 -0.912 0.000 0.268 54 T C 2.116 176.384 174.700 -0.720 0.000 1.035 54 T CA 4.446 65.927 62.100 -1.033 0.000 1.151 54 T CB -0.458 67.292 68.868 -1.863 0.000 0.862 54 T HN -0.036 7.682 8.240 -0.857 0.008 0.438 55 R N -0.048 120.214 120.500 -0.396 0.000 2.083 55 R HA -0.373 4.019 4.340 0.086 0.000 0.237 55 R C 1.946 178.208 176.300 -0.064 0.000 1.137 55 R CA 3.896 59.943 56.100 -0.088 0.000 0.951 55 R CB -0.354 29.911 30.300 -0.060 0.000 0.851 55 R HN -0.514 7.522 8.270 -0.384 0.004 0.434 56 Y N 0.143 120.356 120.300 -0.145 0.000 2.014 56 Y HA -0.472 4.101 4.550 0.038 0.000 0.270 56 Y C 1.400 177.273 175.900 -0.045 0.000 1.145 56 Y CA 2.373 60.439 58.100 -0.057 0.000 1.106 56 Y CB -0.858 37.538 38.460 -0.106 0.000 0.968 56 Y HN -0.960 7.259 8.280 0.023 0.076 0.484 57 A N -1.401 120.914 122.820 -0.841 0.000 1.869 57 A HA -0.489 3.072 4.320 -1.266 0.000 0.218 57 A C 1.816 179.112 177.584 -0.481 0.000 1.203 57 A CA 3.125 54.647 52.037 -0.858 0.000 0.638 57 A CB -0.718 17.927 19.000 -0.593 0.000 0.831 57 A HN -0.577 7.250 8.150 -0.538 0.000 0.450 58 L N -1.003 119.961 121.223 -0.432 0.000 1.978 58 L HA -0.455 3.630 4.340 -0.425 0.000 0.218 58 L C 1.860 178.581 176.870 -0.247 0.000 1.075 58 L CA 3.240 57.842 54.840 -0.396 0.000 0.767 58 L CB -0.273 41.500 42.059 -0.476 0.000 0.890 58 L HN -0.416 7.528 8.230 -0.477 0.000 0.434 59 K N -2.005 118.302 120.400 -0.155 0.000 2.107 59 K HA -0.411 3.850 4.320 -0.099 0.000 0.211 59 K C 2.100 178.620 176.600 -0.133 0.000 1.049 59 K CA 2.610 58.842 56.287 -0.093 0.000 0.927 59 K CB -0.494 32.006 32.500 0.000 0.000 0.714 59 K HN -0.113 8.053 8.250 -0.140 0.000 0.452 60 H N -5.421 113.533 119.070 -0.192 0.000 2.470 60 H HA -0.035 4.468 4.556 -0.088 0.000 0.289 60 H C 0.551 175.780 175.328 -0.165 0.000 1.033 60 H CA 0.961 56.910 56.048 -0.165 0.000 1.331 60 H CB 1.064 30.687 29.762 -0.232 0.000 1.414 60 H HN -0.534 7.647 8.280 0.004 0.101 0.545 61 G N -1.887 106.851 108.800 -0.102 0.000 2.288 61 G HA2 -0.311 3.612 3.960 -0.140 0.000 0.205 61 G HA3 -0.311 3.602 3.960 -0.078 0.000 0.205 61 G C -1.009 173.808 174.900 -0.140 0.000 1.071 61 G CA -0.148 44.881 45.100 -0.117 0.000 0.788 61 G HN 0.250 8.195 8.290 -0.152 0.254 0.491 62 Q N -0.896 118.774 119.800 -0.216 0.000 2.200 62 Q HA -0.156 4.092 4.340 -0.153 0.000 0.197 62 Q C 0.234 176.103 176.000 -0.219 0.000 0.953 62 Q CA 0.892 56.567 55.803 -0.214 0.000 0.851 62 Q CB 0.830 29.392 28.738 -0.293 0.000 0.938 62 Q HN -0.156 7.826 8.270 -0.270 0.127 0.488 63 L N -0.464 120.557 121.223 -0.337 0.000 2.615 63 L HA -0.268 3.826 4.340 -0.409 0.000 0.284 63 L C 0.294 176.956 176.870 -0.347 0.000 1.237 63 L CA 1.129 55.671 54.840 -0.496 0.000 0.905 63 L CB 0.426 41.960 42.059 -0.875 0.000 1.149 63 L HN -0.226 7.774 8.230 -0.384 0.000 0.499 64 K N 2.117 122.369 120.400 -0.247 0.000 2.354 64 K HA 0.102 4.389 4.320 -0.054 0.000 0.194 64 K C -0.023 176.607 176.600 0.049 0.000 1.045 64 K CA 1.187 57.450 56.287 -0.040 0.000 1.026 64 K CB 0.510 33.055 32.500 0.074 0.000 0.866 64 K HN 0.024 8.143 8.250 -0.218 0.000 0.530 65 W N -4.699 116.666 121.300 0.108 0.000 2.704 65 W HA 0.071 4.932 4.660 0.072 -0.158 0.266 65 W C -1.057 175.547 176.519 0.142 0.000 1.266 65 W CA -1.565 55.846 57.345 0.109 0.000 1.377 65 W CB -0.690 28.837 29.460 0.112 0.000 1.082 65 W HN -0.404 7.439 8.180 -0.561 0.000 0.608 66 F N 2.216 121.926 119.950 -0.400 0.000 2.450 66 F HA -0.280 4.255 4.527 0.015 0.000 0.339 66 F C -0.094 175.643 175.800 -0.105 0.000 1.146 66 F CA 0.790 58.640 58.000 -0.250 0.000 1.267 66 F CB 1.549 40.247 39.000 -0.503 0.000 1.178 66 F HN -0.690 7.169 8.300 -0.734 0.000 0.585 67 R N 0.895 121.306 120.500 -0.148 0.000 3.358 67 R HA -0.329 3.944 4.340 -0.112 0.000 0.248 67 R C -1.500 174.809 176.300 0.015 0.000 0.981 67 R CA 0.953 57.053 56.100 -0.001 0.000 0.662 67 R CB -2.305 28.122 30.300 0.213 0.000 1.037 67 R HN 0.270 8.002 8.270 -0.897 0.000 0.460 68 D N -1.219 119.180 120.400 -0.003 0.000 2.755 68 D HA 0.046 4.700 4.640 0.024 0.000 0.257 68 D C -0.813 175.497 176.300 0.017 0.000 1.291 68 D CA -1.864 52.151 54.000 0.025 0.000 0.836 68 D CB 0.375 41.211 40.800 0.060 0.000 1.059 68 D HN -0.001 8.335 8.370 -0.036 0.013 0.486 69 N N -0.811 117.887 118.700 -0.003 0.000 2.239 69 N HA -0.242 4.495 4.740 -0.006 0.000 0.225 69 N C -0.099 175.416 175.510 0.007 0.000 1.283 69 N CA 0.653 53.700 53.050 -0.004 0.000 0.868 69 N CB -0.282 38.198 38.487 -0.012 0.000 1.098 69 N HN -0.259 8.039 8.380 -0.014 0.074 0.436 70 A N 0.512 123.336 122.820 0.007 0.000 1.933 70 A HA 0.033 4.360 4.320 0.011 0.000 0.198 70 A C 0.468 178.056 177.584 0.006 0.000 1.617 70 A CA 0.350 52.393 52.037 0.010 0.000 1.039 70 A CB 0.256 19.264 19.000 0.014 0.000 1.066 70 A HN 0.305 8.457 8.150 0.003 0.000 0.484 71 S N -1.767 113.935 115.700 0.003 0.000 2.689 71 S HA 0.479 4.951 4.470 0.003 0.000 0.306 71 S C -1.257 173.342 174.600 -0.001 0.000 1.104 71 S CA -1.088 57.113 58.200 0.002 0.000 0.973 71 S CB 1.489 64.690 63.200 0.002 0.000 1.121 71 S HN -0.000 8.311 8.310 0.003 0.000 0.523 72 G N 2.052 110.851 108.800 -0.001 0.000 3.428 72 G HA2 0.173 4.131 3.960 -0.004 0.000 0.344 72 G HA3 0.173 4.133 3.960 -0.001 0.000 0.344 72 G C -1.936 172.962 174.900 -0.003 0.000 1.256 72 G CA -1.075 44.024 45.100 -0.002 0.000 1.209 72 G HN 0.167 8.457 8.290 -0.000 0.000 0.470 73 P HA 0.235 4.653 4.420 -0.004 0.000 0.273 73 P C -1.438 175.859 177.300 -0.005 0.000 1.250 73 P CA -0.388 62.709 63.100 -0.005 0.000 0.793 73 P CB 0.758 32.454 31.700 -0.007 0.000 1.011 74 S N -0.506 115.191 115.700 -0.005 0.000 2.656 74 S HA 0.470 4.937 4.470 -0.005 0.000 0.265 74 S C -1.839 172.758 174.600 -0.004 0.000 1.132 74 S CA -0.670 57.527 58.200 -0.005 0.000 0.819 74 S CB 1.018 64.216 63.200 -0.004 0.000 1.119 74 S HN 0.365 8.673 8.310 -0.005 0.000 0.476 75 S N -0.404 115.293 115.700 -0.004 0.000 2.546 75 S HA 0.670 5.137 4.470 -0.004 0.000 0.272 75 S C -0.183 174.415 174.600 -0.003 0.000 1.140 75 S CA -0.481 57.717 58.200 -0.004 0.000 0.920 75 S CB 1.528 64.725 63.200 -0.005 0.000 1.083 75 S HN 0.541 8.849 8.310 -0.004 0.000 0.476 76 G N 0.000 108.798 108.800 -0.003 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 76 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 76 G HN 0.000 8.288 8.290 -0.003 0.000 0.925