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 2bgf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 M HA 0.000 4.457 4.480 -0.038 0.000 0.000 1 M C 0.000 176.254 176.300 -0.077 0.000 0.000 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.000 1 M CB 0.000 32.581 32.600 -0.032 0.000 0.000 2 Q N 3.185 122.927 119.800 -0.098 0.000 2.340 2 Q HA 0.685 5.111 4.340 -0.204 -0.208 0.249 2 Q C -0.727 175.134 176.000 -0.232 0.000 0.957 2 Q CA -0.364 55.323 55.803 -0.193 0.000 0.882 2 Q CB 1.705 30.316 28.738 -0.211 0.000 1.235 2 Q HN 0.247 8.476 8.270 -0.068 0.000 0.439 3 I N -3.904 116.445 120.570 -0.367 0.000 3.095 3 I HA 0.419 4.496 4.170 -0.155 0.000 0.310 3 I C -2.410 173.402 176.117 -0.509 0.000 1.196 3 I CA -1.366 59.764 61.300 -0.284 0.000 0.985 3 I CB 4.280 42.209 38.000 -0.119 0.000 1.250 3 I HN -0.179 7.772 8.210 -0.432 0.000 0.446 4 F N 0.602 120.546 119.950 -0.009 0.000 2.496 4 F HA 0.642 5.347 4.527 -0.017 -0.189 0.341 4 F C -0.754 175.027 175.800 -0.032 0.000 1.134 4 F CA -2.104 55.884 58.000 -0.019 0.000 0.968 4 F CB 2.419 41.406 39.000 -0.021 0.000 1.205 4 F HN 0.664 9.048 8.300 0.141 0.000 0.436 5 V N 5.380 125.355 119.914 0.101 0.000 2.334 5 V HA 0.326 4.645 4.120 0.031 -0.180 0.267 5 V C -0.540 175.577 176.094 0.038 0.000 1.040 5 V CA -1.113 61.214 62.300 0.045 0.000 0.866 5 V CB -0.462 31.372 31.823 0.020 0.000 1.019 5 V HN 0.879 9.112 8.190 0.071 0.000 0.468 6 K N 7.928 128.318 120.400 -0.016 0.000 2.182 6 K HA 0.794 5.323 4.320 0.017 -0.198 0.262 6 K C -0.438 176.158 176.600 -0.006 0.000 0.957 6 K CA -1.404 54.870 56.287 -0.021 0.000 0.842 6 K CB 2.834 35.296 32.500 -0.063 0.000 1.099 6 K HN 0.424 8.631 8.250 -0.073 0.000 0.438 7 T N 2.664 117.238 114.554 0.033 0.000 2.945 7 T HA 0.421 4.954 4.350 0.095 -0.125 0.286 7 T C 1.315 176.057 174.700 0.070 0.000 1.025 7 T CA -2.620 59.518 62.100 0.063 0.000 1.039 7 T CB 1.734 70.629 68.868 0.046 0.000 1.068 7 T HN 0.559 8.816 8.240 0.028 0.000 0.497 8 L N 5.577 126.850 121.223 0.083 0.000 2.551 8 L HA 0.046 4.430 4.340 0.074 0.000 0.228 8 L C 1.215 178.107 176.870 0.038 0.000 1.153 8 L CA 1.039 55.917 54.840 0.064 0.000 0.851 8 L CB -1.989 40.101 42.059 0.052 0.000 0.959 8 L HN 0.954 9.238 8.230 0.090 0.000 0.451 9 T N -1.112 113.462 114.554 0.033 0.000 3.035 9 T HA -0.101 4.261 4.350 0.019 0.000 0.268 9 T C 0.695 175.407 174.700 0.020 0.000 1.109 9 T CA 1.245 63.359 62.100 0.023 0.000 1.119 9 T CB 0.433 69.314 68.868 0.021 0.000 0.900 9 T HN -0.689 7.511 8.240 0.039 0.064 0.503 10 G N 1.899 110.713 108.800 0.023 0.000 2.427 10 G HA2 -0.344 3.624 3.960 0.014 0.000 0.193 10 G HA3 -0.344 3.626 3.960 0.016 0.000 0.193 10 G C -1.777 173.133 174.900 0.017 0.000 1.086 10 G CA -0.172 44.938 45.100 0.017 0.000 0.818 10 G HN -0.402 7.744 8.290 0.029 0.161 0.490 11 K N 0.129 120.542 120.400 0.021 0.000 2.535 11 K HA 0.407 4.741 4.320 0.022 0.000 0.251 11 K C -1.951 174.668 176.600 0.031 0.000 0.942 11 K CA -1.262 55.039 56.287 0.024 0.000 0.798 11 K CB 2.879 35.392 32.500 0.023 0.000 1.267 11 K HN -0.687 7.578 8.250 0.024 0.000 0.434 12 T N 6.175 120.755 114.554 0.043 0.000 2.855 12 T HA 0.488 5.045 4.350 0.065 -0.168 0.281 12 T C -0.631 174.117 174.700 0.081 0.000 1.007 12 T CA -0.663 61.480 62.100 0.073 0.000 1.009 12 T CB 1.676 70.603 68.868 0.097 0.000 0.983 12 T HN 0.156 8.420 8.240 0.040 0.000 0.455 13 I N 5.122 125.741 120.570 0.082 0.000 2.465 13 I HA 0.222 4.415 4.170 0.038 0.000 0.291 13 I C -1.529 174.594 176.117 0.010 0.000 1.014 13 I CA -0.786 60.538 61.300 0.041 0.000 1.093 13 I CB 3.501 41.510 38.000 0.015 0.000 1.267 13 I HN 0.742 8.894 8.210 0.091 0.113 0.431 14 T N 8.895 123.424 114.554 -0.041 0.000 2.809 14 T HA 0.657 5.024 4.350 -0.332 -0.216 0.296 14 T C -0.996 173.609 174.700 -0.159 0.000 1.015 14 T CA -0.420 61.568 62.100 -0.187 0.000 0.954 14 T CB 0.497 69.262 68.868 -0.172 0.000 0.950 14 T HN 0.352 8.583 8.240 -0.015 0.000 0.450 15 L N 4.306 125.417 121.223 -0.187 0.000 2.333 15 L HA 0.444 4.724 4.340 -0.100 0.000 0.263 15 L C -1.408 175.379 176.870 -0.139 0.000 1.014 15 L CA -1.508 53.256 54.840 -0.126 0.000 0.820 15 L CB 3.287 45.293 42.059 -0.087 0.000 1.352 15 L HN -0.401 7.681 8.230 -0.246 0.000 0.421 16 E N 1.690 121.832 120.200 -0.096 0.000 2.373 16 E HA 0.187 4.642 4.350 -0.102 -0.166 0.233 16 E C -0.570 175.992 176.600 -0.063 0.000 1.035 16 E CA -1.360 54.990 56.400 -0.083 0.000 0.930 16 E CB -0.908 28.754 29.700 -0.064 0.000 1.278 16 E HN 0.155 8.469 8.360 -0.077 0.000 0.452 17 V N -2.744 117.130 119.914 -0.067 0.000 3.214 17 V HA 0.206 4.300 4.120 -0.043 0.000 0.306 17 V C -0.620 175.450 176.094 -0.041 0.000 1.078 17 V CA -2.539 59.731 62.300 -0.050 0.000 1.077 17 V CB 1.414 33.207 31.823 -0.051 0.000 1.121 17 V HN -0.499 7.641 8.190 -0.084 0.000 0.468 18 E N 0.849 121.030 120.200 -0.032 0.000 2.212 18 E HA 0.301 4.636 4.350 -0.027 0.000 0.270 18 E C -0.749 175.837 176.600 -0.024 0.000 0.956 18 E CA -3.559 52.825 56.400 -0.026 0.000 0.825 18 E CB 0.582 30.269 29.700 -0.021 0.000 1.167 18 E HN -0.303 8.039 8.360 -0.030 0.000 0.400 19 P HA -0.188 4.219 4.420 -0.022 0.000 0.216 19 P C -0.568 176.719 177.300 -0.021 0.000 1.154 19 P CA 2.455 65.543 63.100 -0.020 0.000 0.865 19 P CB 0.297 31.987 31.700 -0.017 0.000 0.789 20 S N -6.527 109.162 115.700 -0.019 0.000 2.614 20 S HA 0.082 4.540 4.470 -0.021 0.000 0.230 20 S C -0.806 173.785 174.600 -0.016 0.000 0.952 20 S CA -0.871 57.318 58.200 -0.018 0.000 0.949 20 S CB -0.646 62.544 63.200 -0.017 0.000 0.786 20 S HN -0.069 8.222 8.310 -0.018 0.008 0.478 21 D N 3.227 123.618 120.400 -0.016 0.000 2.348 21 D HA 0.060 4.693 4.640 -0.012 0.000 0.253 21 D C -0.947 175.349 176.300 -0.006 0.000 1.161 21 D CA 0.216 54.208 54.000 -0.013 0.000 0.876 21 D CB 1.295 42.085 40.800 -0.018 0.000 1.160 21 D HN -0.421 7.731 8.370 -0.018 0.207 0.459 22 T N 2.018 116.571 114.554 -0.002 0.000 2.900 22 T HA 0.100 4.611 4.350 0.015 -0.152 0.307 22 T C 1.402 176.110 174.700 0.013 0.000 1.065 22 T CA -0.541 61.565 62.100 0.009 0.000 1.105 22 T CB 0.742 69.615 68.868 0.008 0.000 0.979 22 T HN 0.116 8.353 8.240 -0.005 0.000 0.544 23 I N 1.930 122.518 120.570 0.030 0.000 2.335 23 I HA -0.460 3.715 4.170 0.008 0.000 0.251 23 I C 1.502 177.625 176.117 0.010 0.000 1.129 23 I CA 2.469 63.782 61.300 0.022 0.000 1.402 23 I CB -2.029 35.996 38.000 0.042 0.000 1.069 23 I HN 0.891 9.023 8.210 0.050 0.108 0.424 24 E N 0.133 120.341 120.200 0.014 0.000 2.110 24 E HA -0.392 3.963 4.350 0.008 0.000 0.193 24 E C 1.992 178.593 176.600 0.002 0.000 0.988 24 E CA 3.447 59.852 56.400 0.008 0.000 0.804 24 E CB -0.493 29.213 29.700 0.010 0.000 0.745 24 E HN -0.276 8.078 8.360 0.020 0.019 0.458 25 N N -1.234 117.465 118.700 -0.001 0.000 2.409 25 N HA -0.149 4.588 4.740 -0.005 0.000 0.179 25 N C 1.899 177.403 175.510 -0.010 0.000 1.032 25 N CA 2.086 55.133 53.050 -0.006 0.000 0.898 25 N CB -0.100 38.383 38.487 -0.007 0.000 0.971 25 N HN -0.485 7.767 8.380 0.002 0.129 0.441 26 V N 0.870 120.777 119.914 -0.011 0.000 2.358 26 V HA -0.477 3.629 4.120 -0.022 0.000 0.246 26 V C 1.826 177.911 176.094 -0.014 0.000 1.047 26 V CA 3.986 66.276 62.300 -0.017 0.000 1.035 26 V CB -0.711 31.099 31.823 -0.021 0.000 0.658 26 V HN -0.318 7.724 8.190 -0.007 0.144 0.452 27 K N -0.807 119.588 120.400 -0.008 0.000 2.097 27 K HA -0.226 4.257 4.320 -0.005 -0.166 0.206 27 K C 2.409 179.006 176.600 -0.005 0.000 1.049 27 K CA 3.309 59.593 56.287 -0.005 0.000 0.933 27 K CB -0.416 32.083 32.500 -0.001 0.000 0.717 27 K HN -0.393 7.853 8.250 -0.006 0.000 0.442 28 A N -0.589 122.228 122.820 -0.006 0.000 1.940 28 A HA -0.200 4.118 4.320 -0.004 0.000 0.219 28 A C 2.056 179.634 177.584 -0.009 0.000 1.176 28 A CA 2.943 54.976 52.037 -0.006 0.000 0.631 28 A CB -0.668 18.329 19.000 -0.006 0.000 0.814 28 A HN -0.453 7.597 8.150 -0.006 0.096 0.446 29 K N -1.056 119.336 120.400 -0.013 0.000 2.025 29 K HA -0.317 3.993 4.320 -0.016 0.000 0.207 29 K C 2.386 178.977 176.600 -0.015 0.000 1.049 29 K CA 3.178 59.455 56.287 -0.017 0.000 0.933 29 K CB -0.139 32.347 32.500 -0.025 0.000 0.714 29 K HN -0.713 7.416 8.250 -0.014 0.113 0.438 30 I N -0.347 120.215 120.570 -0.013 0.000 2.163 30 I HA -0.600 3.563 4.170 -0.011 0.000 0.243 30 I C 1.622 177.736 176.117 -0.005 0.000 1.085 30 I CA 3.776 65.071 61.300 -0.009 0.000 1.347 30 I CB -0.300 37.697 38.000 -0.004 0.000 1.044 30 I HN -0.569 7.633 8.210 -0.014 0.000 0.408 31 Q N 0.023 119.820 119.800 -0.004 0.000 2.112 31 Q HA -0.469 4.095 4.340 -0.001 -0.224 0.206 31 Q C 2.372 178.370 176.000 -0.003 0.000 0.987 31 Q CA 3.247 59.048 55.803 -0.002 0.000 0.858 31 Q CB -0.297 28.440 28.738 -0.002 0.000 0.905 31 Q HN 0.037 8.304 8.270 -0.005 0.000 0.420 32 D N -1.523 118.873 120.400 -0.006 0.000 2.117 32 D HA -0.195 4.442 4.640 -0.005 0.000 0.198 32 D C 1.777 178.073 176.300 -0.006 0.000 0.982 32 D CA 2.824 56.820 54.000 -0.006 0.000 0.828 32 D CB 0.267 41.062 40.800 -0.009 0.000 0.967 32 D HN -0.379 7.890 8.370 -0.007 0.097 0.464 33 K N -1.309 119.087 120.400 -0.007 0.000 2.035 33 K HA -0.072 4.245 4.320 -0.006 0.000 0.213 33 K C 2.154 178.752 176.600 -0.002 0.000 1.027 33 K CA 1.558 57.842 56.287 -0.006 0.000 0.950 33 K CB 0.763 33.258 32.500 -0.009 0.000 0.790 33 K HN -0.346 7.823 8.250 -0.009 0.075 0.448 34 E N -4.177 116.023 120.200 -0.001 0.000 2.401 34 E HA -0.173 4.179 4.350 0.004 0.000 0.199 34 E C 1.023 177.625 176.600 0.003 0.000 1.023 34 E CA 0.564 56.966 56.400 0.003 0.000 0.859 34 E CB 0.272 29.975 29.700 0.005 0.000 0.780 34 E HN -0.250 8.109 8.360 -0.002 0.000 0.523 35 G N -0.761 108.039 108.800 0.001 0.000 2.176 35 G HA2 -0.368 3.593 3.960 0.002 0.000 0.252 35 G HA3 -0.368 3.851 3.960 0.000 -0.259 0.252 35 G C -0.577 174.324 174.900 0.003 0.000 1.024 35 G CA 0.571 45.672 45.100 0.001 0.000 0.755 35 G HN -0.487 7.733 8.290 -0.000 0.070 0.507 36 I N 1.005 121.577 120.570 0.003 0.000 2.325 36 I HA 0.126 4.299 4.170 0.005 0.000 0.291 36 I C -1.992 174.127 176.117 0.004 0.000 1.019 36 I CA -3.285 58.018 61.300 0.004 0.000 1.302 36 I CB 0.860 38.864 38.000 0.006 0.000 1.401 36 I HN -0.829 7.358 8.210 0.002 0.024 0.485 37 P HA 0.066 4.488 4.420 0.003 0.000 0.262 37 P C -1.410 175.892 177.300 0.004 0.000 1.199 37 P CA -0.963 62.139 63.100 0.004 0.000 0.763 37 P CB -0.659 31.044 31.700 0.004 0.000 0.790 38 P HA -0.243 4.179 4.420 0.003 0.000 0.218 38 P C 1.137 178.440 177.300 0.005 0.000 1.148 38 P CA 2.372 65.474 63.100 0.004 0.000 0.822 38 P CB 0.174 31.875 31.700 0.002 0.000 0.784 39 D N -4.649 115.754 120.400 0.005 0.000 2.269 39 D HA -0.166 4.478 4.640 0.006 0.000 0.208 39 D C 1.257 177.561 176.300 0.006 0.000 0.963 39 D CA 2.511 56.514 54.000 0.006 0.000 0.864 39 D CB -0.554 40.249 40.800 0.005 0.000 0.936 39 D HN 0.390 8.734 8.370 0.004 0.029 0.505 40 Q N -2.204 117.600 119.800 0.006 0.000 2.319 40 Q HA 0.229 4.678 4.340 0.007 -0.105 0.202 40 Q C -0.811 175.194 176.000 0.009 0.000 0.896 40 Q CA -1.315 54.492 55.803 0.007 0.000 0.942 40 Q CB 0.724 29.466 28.738 0.007 0.000 1.083 40 Q HN -0.327 7.775 8.270 0.006 0.172 0.510 41 Q N 0.470 120.276 119.800 0.009 0.000 2.256 41 Q HA 0.129 4.476 4.340 0.013 0.000 0.254 41 Q C -0.693 175.313 176.000 0.011 0.000 0.916 41 Q CA 0.392 56.201 55.803 0.011 0.000 0.932 41 Q CB 1.339 30.082 28.738 0.008 0.000 1.207 41 Q HN -0.590 7.481 8.270 0.007 0.204 0.426 42 R N 2.667 123.177 120.500 0.016 0.000 2.358 42 R HA 0.339 4.686 4.340 0.010 0.000 0.309 42 R C -1.616 174.699 176.300 0.024 0.000 1.026 42 R CA -2.501 53.608 56.100 0.016 0.000 0.909 42 R CB 1.115 31.424 30.300 0.016 0.000 1.153 42 R HN 0.210 8.492 8.270 0.020 0.000 0.515 43 L N 5.751 126.983 121.223 0.014 0.000 2.283 43 L HA 0.420 4.965 4.340 0.046 -0.178 0.287 43 L C -0.934 175.950 176.870 0.024 0.000 1.073 43 L CA -0.406 54.446 54.840 0.020 0.000 0.822 43 L CB 0.484 42.536 42.059 -0.012 0.000 1.186 43 L HN 0.667 8.899 8.230 0.003 0.000 0.436 44 I N 3.363 123.983 120.570 0.083 0.000 2.441 44 I HA 0.587 4.926 4.170 0.040 -0.145 0.295 44 I C -1.854 174.384 176.117 0.202 0.000 0.994 44 I CA -0.997 60.356 61.300 0.089 0.000 1.144 44 I CB 2.554 40.584 38.000 0.050 0.000 1.314 44 I HN 1.031 9.201 8.210 0.119 0.112 0.445 45 F N 6.363 126.286 119.950 -0.045 0.000 2.574 45 F HA 0.457 5.032 4.527 0.079 0.000 0.313 45 F C -1.107 174.683 175.800 -0.016 0.000 1.130 45 F CA -0.889 57.101 58.000 -0.016 0.000 0.936 45 F CB 4.283 43.219 39.000 -0.107 0.000 1.219 45 F HN 0.796 9.166 8.300 0.117 0.000 0.445 46 A N 6.427 128.942 122.820 -0.507 0.000 3.413 46 A HA -0.397 3.680 4.320 -0.405 0.000 0.268 46 A C -0.422 177.071 177.584 -0.152 0.000 1.128 46 A CA 1.581 53.417 52.037 -0.334 0.000 1.062 46 A CB -1.345 17.546 19.000 -0.181 0.000 1.121 46 A HN 0.866 8.552 8.150 -0.773 0.000 0.895 47 G N -6.786 101.942 108.800 -0.120 0.000 2.229 47 G HA2 -0.317 3.594 3.960 -0.082 0.000 0.189 47 G HA3 -0.317 3.567 3.960 -0.126 0.000 0.189 47 G C -0.298 174.575 174.900 -0.046 0.000 1.000 47 G CA -0.442 44.602 45.100 -0.093 0.000 0.663 47 G HN 0.097 8.212 8.290 -0.111 0.108 0.493 48 K N -0.532 119.860 120.400 -0.014 0.000 2.313 48 K HA 0.331 4.651 4.320 -0.001 0.000 0.235 48 K C -1.955 174.647 176.600 0.004 0.000 1.035 48 K CA -1.994 54.298 56.287 0.007 0.000 0.868 48 K CB 2.566 35.089 32.500 0.038 0.000 1.232 48 K HN -0.236 7.847 8.250 -0.007 0.162 0.459 49 Q N 0.136 119.936 119.800 -0.000 0.000 2.256 49 Q HA 0.267 4.727 4.340 -0.017 -0.129 0.257 49 Q C -0.433 175.533 176.000 -0.057 0.000 0.936 49 Q CA -0.680 55.113 55.803 -0.017 0.000 0.903 49 Q CB 1.698 30.435 28.738 -0.002 0.000 1.263 49 Q HN 0.100 8.376 8.270 0.011 0.000 0.440 50 L N 4.697 125.841 121.223 -0.131 0.000 2.453 50 L HA 0.072 4.166 4.340 -0.410 0.000 0.261 50 L C -0.170 176.682 176.870 -0.029 0.000 1.179 50 L CA -0.305 54.384 54.840 -0.252 0.000 0.813 50 L CB 0.607 42.432 42.059 -0.391 0.000 1.110 50 L HN 0.482 8.652 8.230 -0.098 0.000 0.466 51 E N 0.482 120.750 120.200 0.114 0.000 2.174 51 E HA 0.090 4.486 4.350 0.076 0.000 0.282 51 E C 0.308 176.969 176.600 0.102 0.000 0.992 51 E CA -1.325 55.150 56.400 0.125 0.000 0.803 51 E CB 1.718 31.519 29.700 0.168 0.000 1.090 51 E HN -0.151 8.367 8.360 0.263 0.000 0.396 52 D N 5.544 125.979 120.400 0.057 0.000 2.133 52 D HA -0.304 4.357 4.640 0.035 0.000 0.195 52 D C 1.227 177.554 176.300 0.044 0.000 0.997 52 D CA 4.074 58.099 54.000 0.041 0.000 0.840 52 D CB 0.011 40.826 40.800 0.026 0.000 0.947 52 D HN 0.515 8.913 8.370 0.047 0.000 0.452 53 G N -4.574 104.253 108.800 0.045 0.000 3.279 53 G HA2 -0.078 3.897 3.960 0.025 0.000 0.230 53 G HA3 -0.078 3.896 3.960 0.024 0.000 0.230 53 G C -0.748 174.173 174.900 0.034 0.000 1.230 53 G CA -0.259 44.860 45.100 0.032 0.000 0.891 53 G HN 0.009 8.317 8.290 0.048 0.011 0.518 54 R N -1.079 119.460 120.500 0.066 0.000 2.875 54 R HA 0.454 4.793 4.340 -0.001 0.000 0.251 54 R C -1.258 175.076 176.300 0.056 0.000 1.123 54 R CA -3.453 52.679 56.100 0.053 0.000 1.064 54 R CB 3.555 33.922 30.300 0.110 0.000 1.205 54 R HN -0.512 7.706 8.270 0.089 0.106 0.503 55 T N -3.567 110.990 114.554 0.005 0.000 2.952 55 T HA 0.469 4.950 4.350 0.022 -0.118 0.286 55 T C 1.976 176.701 174.700 0.042 0.000 1.024 55 T CA -2.195 59.910 62.100 0.008 0.000 1.029 55 T CB 2.229 71.081 68.868 -0.028 0.000 1.094 55 T HN -0.156 8.300 8.240 -0.064 -0.253 0.515 56 L N 0.911 122.149 121.223 0.025 0.000 2.017 56 L HA -0.377 3.994 4.340 0.051 0.000 0.208 56 L C 1.507 178.374 176.870 -0.007 0.000 1.073 56 L CA 3.800 58.649 54.840 0.015 0.000 0.745 56 L CB -0.493 41.551 42.059 -0.025 0.000 0.894 56 L HN 0.072 8.306 8.230 0.007 0.000 0.432 57 S N -4.239 111.443 115.700 -0.030 0.000 2.547 57 S HA -0.221 4.229 4.470 -0.033 0.000 0.235 57 S C 1.946 176.499 174.600 -0.079 0.000 0.980 57 S CA 2.271 60.445 58.200 -0.042 0.000 0.941 57 S CB -0.813 62.365 63.200 -0.037 0.000 0.763 57 S HN -0.375 7.919 8.310 -0.027 0.000 0.532 58 D N 2.404 122.722 120.400 -0.138 0.000 2.224 58 D HA -0.120 4.385 4.640 -0.226 0.000 0.205 58 D C 0.435 176.485 176.300 -0.417 0.000 0.965 58 D CA 2.729 56.543 54.000 -0.311 0.000 0.852 58 D CB 0.416 40.933 40.800 -0.472 0.000 0.947 58 D HN -0.454 7.645 8.370 -0.094 0.214 0.494 59 Y N -4.408 115.837 120.300 -0.092 0.000 2.658 59 Y HA 0.138 4.671 4.550 -0.028 0.000 0.276 59 Y C -1.285 174.544 175.900 -0.120 0.000 1.167 59 Y CA -1.007 57.027 58.100 -0.110 0.000 1.230 59 Y CB -0.396 37.923 38.460 -0.235 0.000 1.144 59 Y HN -0.739 7.395 8.280 -0.035 0.125 0.529 60 N N -2.302 116.408 118.700 0.017 0.000 2.741 60 N HA -0.435 4.311 4.740 0.010 0.000 0.250 60 N C -1.027 174.481 175.510 -0.004 0.000 1.115 60 N CA 1.095 54.161 53.050 0.026 0.000 0.724 60 N CB -1.094 37.445 38.487 0.086 0.000 1.090 60 N HN -0.560 7.627 8.380 -0.024 0.178 0.558 61 I N -0.607 119.913 120.570 -0.084 0.000 2.436 61 I HA -0.282 3.811 4.170 -0.129 0.000 0.289 61 I C -0.763 175.330 176.117 -0.042 0.000 1.083 61 I CA 1.315 62.538 61.300 -0.129 0.000 1.372 61 I CB -0.776 37.089 38.000 -0.224 0.000 1.408 61 I HN -0.245 7.889 8.210 -0.070 0.035 0.516 62 Q N 6.080 125.879 119.800 -0.001 0.000 2.990 62 Q HA 0.401 4.739 4.340 -0.003 0.000 0.255 62 Q C -0.145 175.865 176.000 0.017 0.000 1.040 62 Q CA -1.947 53.862 55.803 0.011 0.000 0.897 62 Q CB 3.612 32.368 28.738 0.029 0.000 1.429 62 Q HN -0.155 8.128 8.270 0.021 0.000 0.497 63 K N -0.313 120.099 120.400 0.019 0.000 2.319 63 K HA -0.142 4.303 4.320 -0.003 -0.127 0.265 63 K C 0.054 176.692 176.600 0.063 0.000 1.000 63 K CA 0.880 57.179 56.287 0.021 0.000 0.943 63 K CB 0.158 32.667 32.500 0.016 0.000 0.950 63 K HN 0.192 8.453 8.250 0.018 0.000 0.485 64 E N -2.590 117.661 120.200 0.084 0.000 3.253 64 E HA -0.464 4.081 4.350 0.324 0.000 0.284 64 E C -0.292 176.448 176.600 0.233 0.000 0.958 64 E CA 1.631 58.160 56.400 0.216 0.000 0.917 64 E CB -1.788 28.026 29.700 0.190 0.000 1.466 64 E HN 0.691 8.967 8.360 0.027 0.099 0.455 65 S N -0.436 115.357 115.700 0.156 0.000 2.593 65 S HA -0.044 4.532 4.470 0.177 0.000 0.269 65 S C -0.802 173.917 174.600 0.199 0.000 1.334 65 S CA 1.680 59.981 58.200 0.169 0.000 1.015 65 S CB 1.368 64.645 63.200 0.128 0.000 0.912 65 S HN -0.907 7.387 8.310 0.099 0.076 0.541 66 T N 3.738 118.412 114.554 0.199 0.000 2.779 66 T HA 0.785 5.534 4.350 0.157 -0.305 0.280 66 T C -0.641 174.145 174.700 0.143 0.000 0.987 66 T CA -0.612 61.567 62.100 0.132 0.000 0.966 66 T CB 1.441 70.325 68.868 0.026 0.000 0.933 66 T HN 0.025 8.403 8.240 0.231 0.000 0.442 67 L N 6.187 127.457 121.223 0.079 0.000 2.329 67 L HA 0.223 4.745 4.340 0.303 0.000 0.279 67 L C -1.599 175.262 176.870 -0.016 0.000 1.014 67 L CA -1.163 53.749 54.840 0.119 0.000 0.814 67 L CB 2.333 44.442 42.059 0.083 0.000 1.257 67 L HN 0.479 8.743 8.230 0.057 0.000 0.424 68 H N 1.529 120.661 119.070 0.103 0.000 2.620 68 H HA 0.462 5.282 4.556 0.049 -0.234 0.313 68 H C -0.641 174.710 175.328 0.039 0.000 1.075 68 H CA 0.140 56.220 56.048 0.053 0.000 1.397 68 H CB 1.180 30.957 29.762 0.025 0.000 1.446 68 H HN 0.251 8.703 8.280 0.288 0.000 0.493 69 L N 5.670 126.967 121.223 0.123 0.000 2.307 69 L HA 0.578 5.113 4.340 0.070 -0.152 0.284 69 L C -2.105 174.809 176.870 0.072 0.000 1.023 69 L CA -1.002 53.884 54.840 0.077 0.000 0.810 69 L CB 2.916 45.003 42.059 0.046 0.000 1.231 69 L HN 0.333 8.518 8.230 0.103 0.106 0.423 70 V N 6.530 126.475 119.914 0.052 0.000 2.588 70 V HA 0.282 4.426 4.120 0.040 0.000 0.304 70 V C -1.460 174.650 176.094 0.025 0.000 1.042 70 V CA -1.985 60.337 62.300 0.038 0.000 0.877 70 V CB 3.337 35.178 31.823 0.030 0.000 0.996 70 V HN 0.376 8.594 8.190 0.046 0.000 0.425 71 L N 6.082 127.318 121.223 0.021 0.000 2.295 71 L HA 0.187 4.666 4.340 0.015 -0.129 0.288 71 L C 0.019 176.896 176.870 0.012 0.000 1.079 71 L CA -0.464 54.385 54.840 0.016 0.000 0.830 71 L CB 0.075 42.143 42.059 0.014 0.000 1.200 71 L HN 0.366 8.609 8.230 0.023 0.000 0.438 72 R N 6.998 127.505 120.500 0.011 0.000 2.825 72 R HA 0.140 4.484 4.340 0.008 0.000 0.261 72 R C -1.694 174.611 176.300 0.007 0.000 1.341 72 R CA -1.992 54.113 56.100 0.008 0.000 1.353 72 R CB -1.143 29.162 30.300 0.008 0.000 1.191 72 R HN 0.879 9.054 8.270 0.011 0.102 0.590 73 L N 4.612 125.839 121.223 0.007 0.000 2.315 73 L HA 0.020 4.363 4.340 0.006 0.000 0.283 73 L C -0.451 176.422 176.870 0.005 0.000 1.089 73 L CA -0.464 54.380 54.840 0.006 0.000 0.833 73 L CB 0.429 42.491 42.059 0.006 0.000 1.170 73 L HN -0.373 7.861 8.230 0.007 0.000 0.442 74 R N 4.416 124.918 120.500 0.005 0.000 2.389 74 R HA 0.091 4.434 4.340 0.004 0.000 0.295 74 R C 0.669 176.971 176.300 0.003 0.000 1.075 74 R CA 0.398 56.500 56.100 0.004 0.000 1.005 74 R CB -0.085 30.217 30.300 0.004 0.000 0.987 74 R HN 0.273 8.545 8.270 0.005 0.000 0.452 75 G N 1.887 110.689 108.800 0.003 0.000 2.153 75 G HA2 -0.284 3.677 3.960 0.003 0.000 0.252 75 G HA3 -0.284 3.677 3.960 0.003 0.000 0.252 75 G C -0.359 174.542 174.900 0.003 0.000 0.994 75 G CA -0.127 44.974 45.100 0.003 0.000 0.698 75 G HN 0.576 8.868 8.290 0.003 0.000 0.521 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 8.250 8.290 0.003 0.042 0.925