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 1c3t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQLFVKTLTG KTLTVELEPS DTVENLKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN LQKESTIHLV 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 4.469 4.480 -0.018 0.000 0.000 1 M C 0.000 176.284 176.300 -0.026 0.000 0.000 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.000 1 M CB 0.000 32.572 32.600 -0.046 0.000 0.000 2 Q N -1.050 118.728 119.800 -0.036 0.000 2.235 2 Q HA 0.862 5.417 4.340 0.023 -0.201 0.256 2 Q C -1.346 174.585 176.000 -0.115 0.000 0.951 2 Q CA -0.510 55.288 55.803 -0.008 0.000 0.890 2 Q CB 2.538 31.329 28.738 0.089 0.000 1.279 2 Q HN 0.089 8.329 8.270 -0.050 0.000 0.444 3 L N 0.641 121.840 121.223 -0.039 0.000 2.438 3 L HA 0.240 4.375 4.340 -0.342 0.000 0.270 3 L C -1.751 175.212 176.870 0.155 0.000 0.972 3 L CA -0.475 54.294 54.840 -0.120 0.000 0.831 3 L CB 3.663 45.653 42.059 -0.114 0.000 1.273 3 L HN 0.299 8.569 8.230 0.067 0.000 0.405 4 F N 2.698 122.620 119.950 -0.046 0.000 2.394 4 F HA 0.994 5.792 4.527 -0.023 -0.284 0.340 4 F C 0.328 176.112 175.800 -0.025 0.000 1.105 4 F CA -3.736 54.249 58.000 -0.025 0.000 1.124 4 F CB 0.864 39.861 39.000 -0.006 0.000 1.145 4 F HN 0.147 8.265 8.300 -0.303 0.000 0.505 5 V N 1.147 121.166 119.914 0.175 0.000 2.841 5 V HA 0.461 4.770 4.120 0.101 -0.129 0.310 5 V C -1.288 174.840 176.094 0.056 0.000 1.090 5 V CA -1.932 60.423 62.300 0.092 0.000 0.930 5 V CB 3.602 35.456 31.823 0.050 0.000 1.014 5 V HN 0.307 8.593 8.190 0.160 0.000 0.425 6 K N 2.165 122.589 120.400 0.040 0.000 2.435 6 K HA 1.157 5.753 4.320 -0.013 -0.283 0.251 6 K C -0.749 175.841 176.600 -0.017 0.000 0.954 6 K CA -2.328 53.953 56.287 -0.011 0.000 0.820 6 K CB 4.122 36.585 32.500 -0.062 0.000 1.292 6 K HN 0.574 8.862 8.250 0.064 0.000 0.436 7 T N -1.801 112.736 114.554 -0.029 0.000 2.708 7 T HA 0.580 5.160 4.350 -0.004 -0.233 0.256 7 T C 1.701 176.381 174.700 -0.033 0.000 0.946 7 T CA -2.286 59.803 62.100 -0.019 0.000 1.039 7 T CB 2.304 71.166 68.868 -0.010 0.000 1.557 7 T HN -0.166 8.053 8.240 -0.035 0.000 0.576 8 L N -0.596 120.615 121.223 -0.019 0.000 2.627 8 L HA 0.205 4.529 4.340 -0.027 0.000 0.232 8 L C 0.728 177.585 176.870 -0.022 0.000 1.150 8 L CA 1.342 56.170 54.840 -0.019 0.000 0.917 8 L CB -0.518 41.537 42.059 -0.007 0.000 1.104 8 L HN 0.437 8.661 8.230 -0.010 0.000 0.445 9 T N -4.839 109.700 114.554 -0.026 0.000 3.003 9 T HA 0.084 4.422 4.350 -0.021 0.000 0.261 9 T C 0.928 175.609 174.700 -0.032 0.000 1.003 9 T CA -0.814 61.272 62.100 -0.024 0.000 0.917 9 T CB 0.958 69.814 68.868 -0.020 0.000 1.084 9 T HN -0.396 7.716 8.240 -0.028 0.111 0.522 10 G N 1.834 110.609 108.800 -0.043 0.000 2.143 10 G HA2 -0.468 3.452 3.960 -0.065 0.000 0.249 10 G HA3 -0.468 3.465 3.960 -0.044 0.000 0.249 10 G C -0.992 173.881 174.900 -0.045 0.000 0.981 10 G CA -0.008 45.062 45.100 -0.050 0.000 0.665 10 G HN -0.562 7.701 8.290 -0.046 0.000 0.528 11 K N 1.825 122.201 120.400 -0.039 0.000 2.297 11 K HA 0.092 4.386 4.320 -0.043 0.000 0.286 11 K C -0.874 175.701 176.600 -0.041 0.000 1.053 11 K CA -0.349 55.914 56.287 -0.039 0.000 0.940 11 K CB 0.651 33.133 32.500 -0.031 0.000 1.019 11 K HN -0.605 7.573 8.250 -0.036 0.051 0.475 12 T N 7.208 121.728 114.554 -0.057 0.000 2.771 12 T HA 0.418 4.945 4.350 -0.036 -0.199 0.291 12 T C -0.427 174.228 174.700 -0.075 0.000 0.954 12 T CA 0.028 62.086 62.100 -0.069 0.000 1.045 12 T CB 0.593 69.386 68.868 -0.125 0.000 0.917 12 T HN 0.182 8.384 8.240 -0.065 0.000 0.484 13 L N 5.903 127.106 121.223 -0.034 0.000 2.322 13 L HA 0.414 4.730 4.340 -0.040 0.000 0.269 13 L C -1.554 175.324 176.870 0.015 0.000 1.012 13 L CA -1.048 53.781 54.840 -0.018 0.000 0.815 13 L CB 3.835 45.898 42.059 0.007 0.000 1.295 13 L HN 0.975 9.092 8.230 -0.000 0.114 0.438 14 T N 3.233 117.800 114.554 0.021 0.000 2.906 14 T HA 0.504 5.163 4.350 0.219 -0.177 0.302 14 T C -1.494 173.251 174.700 0.076 0.000 1.002 14 T CA -0.366 61.790 62.100 0.092 0.000 0.988 14 T CB 0.724 69.612 68.868 0.034 0.000 0.972 14 T HN 0.010 8.250 8.240 0.001 0.000 0.447 15 V N 0.961 120.928 119.914 0.089 0.000 2.960 15 V HA 0.536 4.678 4.120 0.036 0.000 0.315 15 V C -2.120 173.997 176.094 0.039 0.000 1.087 15 V CA -3.459 58.869 62.300 0.046 0.000 0.982 15 V CB 3.174 35.012 31.823 0.026 0.000 1.039 15 V HN 0.185 8.452 8.190 0.129 0.000 0.437 16 E N 2.649 122.862 120.200 0.021 0.000 2.102 16 E HA 0.659 5.243 4.350 0.012 -0.227 0.263 16 E C -1.206 175.394 176.600 -0.000 0.000 0.894 16 E CA -0.984 55.423 56.400 0.012 0.000 0.746 16 E CB 0.722 30.430 29.700 0.014 0.000 1.129 16 E HN 0.186 8.557 8.360 0.018 0.000 0.416 17 L N 5.181 126.398 121.223 -0.011 0.000 2.409 17 L HA 0.238 4.572 4.340 -0.009 0.000 0.262 17 L C -1.836 175.023 176.870 -0.020 0.000 0.992 17 L CA -1.273 53.558 54.840 -0.015 0.000 0.817 17 L CB 4.547 46.594 42.059 -0.021 0.000 1.350 17 L HN 0.113 8.333 8.230 -0.017 0.000 0.411 18 E N 1.629 121.821 120.200 -0.013 0.000 2.283 18 E HA 0.475 4.816 4.350 -0.016 0.000 0.267 18 E C -0.573 176.020 176.600 -0.012 0.000 1.045 18 E CA -2.713 53.679 56.400 -0.013 0.000 0.884 18 E CB 0.237 29.933 29.700 -0.007 0.000 1.106 18 E HN 0.142 8.815 8.360 -0.009 -0.318 0.408 19 P HA -0.149 4.268 4.420 -0.005 0.000 0.228 19 P C 0.160 177.463 177.300 0.004 0.000 1.151 19 P CA 2.064 65.161 63.100 -0.004 0.000 0.770 19 P CB 0.027 31.725 31.700 -0.003 0.000 0.786 20 S N -4.376 111.325 115.700 0.002 0.000 2.458 20 S HA -0.151 4.321 4.470 0.004 0.000 0.223 20 S C 0.185 174.789 174.600 0.007 0.000 1.019 20 S CA 0.421 58.623 58.200 0.003 0.000 0.937 20 S CB 0.067 63.267 63.200 0.001 0.000 0.788 20 S HN 0.005 8.246 8.310 -0.002 0.068 0.511 21 D N 4.272 124.676 120.400 0.005 0.000 2.390 21 D HA -0.143 4.501 4.640 0.007 0.000 0.236 21 D C -0.508 175.802 176.300 0.018 0.000 1.189 21 D CA 2.468 56.472 54.000 0.008 0.000 0.887 21 D CB 0.911 41.712 40.800 0.002 0.000 1.198 21 D HN -0.631 7.630 8.370 0.002 0.111 0.444 22 T N -3.244 111.322 114.554 0.020 0.000 2.945 22 T HA 0.561 5.030 4.350 0.047 -0.090 0.286 22 T C 1.956 176.676 174.700 0.035 0.000 1.025 22 T CA -2.661 59.459 62.100 0.034 0.000 1.039 22 T CB 3.277 72.163 68.868 0.029 0.000 1.068 22 T HN 0.087 8.656 8.240 0.015 -0.319 0.497 23 V N 2.426 122.373 119.914 0.055 0.000 2.277 23 V HA -0.614 3.520 4.120 0.024 0.000 0.253 23 V C 1.255 177.362 176.094 0.023 0.000 1.067 23 V CA 5.603 67.927 62.300 0.040 0.000 1.047 23 V CB -0.608 31.253 31.823 0.062 0.000 0.649 23 V HN 0.824 8.961 8.190 0.081 0.102 0.447 24 E N -0.802 119.413 120.200 0.026 0.000 2.086 24 E HA -0.424 4.069 4.350 0.017 -0.133 0.200 24 E C 2.414 179.021 176.600 0.012 0.000 1.012 24 E CA 3.577 59.987 56.400 0.018 0.000 0.812 24 E CB -0.524 29.186 29.700 0.018 0.000 0.743 24 E HN -0.013 8.366 8.360 0.034 0.002 0.453 25 N N -0.609 118.097 118.700 0.011 0.000 2.069 25 N HA -0.353 4.390 4.740 0.006 0.000 0.191 25 N C 2.350 177.862 175.510 0.003 0.000 1.031 25 N CA 3.080 56.133 53.050 0.007 0.000 0.852 25 N CB -0.232 38.259 38.487 0.006 0.000 1.018 25 N HN -0.842 7.465 8.380 0.015 0.081 0.423 26 L N 0.068 121.291 121.223 0.001 0.000 1.997 26 L HA -0.395 3.941 4.340 -0.008 0.000 0.216 26 L C 1.051 177.920 176.870 -0.003 0.000 1.074 26 L CA 3.277 58.113 54.840 -0.006 0.000 0.763 26 L CB -0.486 41.563 42.059 -0.016 0.000 0.890 26 L HN -0.442 7.726 8.230 0.004 0.065 0.434 27 K N -2.264 118.136 120.400 0.000 0.000 2.074 27 K HA -0.401 4.113 4.320 0.001 -0.193 0.209 27 K C 2.551 179.153 176.600 0.003 0.000 1.048 27 K CA 3.031 59.320 56.287 0.002 0.000 0.926 27 K CB -0.611 31.893 32.500 0.005 0.000 0.713 27 K HN -0.062 8.189 8.250 0.002 0.000 0.444 28 A N -0.939 121.883 122.820 0.004 0.000 1.917 28 A HA -0.303 4.020 4.320 0.004 0.000 0.219 28 A C 2.189 179.774 177.584 0.003 0.000 1.182 28 A CA 3.068 55.107 52.037 0.004 0.000 0.633 28 A CB -0.722 18.280 19.000 0.004 0.000 0.819 28 A HN -0.272 7.787 8.150 0.004 0.093 0.448 29 K N -2.341 118.061 120.400 0.002 0.000 2.097 29 K HA -0.251 4.210 4.320 0.003 -0.139 0.206 29 K C 2.518 179.119 176.600 0.003 0.000 1.049 29 K CA 1.968 58.257 56.287 0.003 0.000 0.933 29 K CB -0.793 31.708 32.500 0.002 0.000 0.717 29 K HN -0.550 7.604 8.250 0.002 0.097 0.442 30 I N -3.732 116.840 120.570 0.003 0.000 2.614 30 I HA -0.420 3.752 4.170 0.003 0.000 0.258 30 I C 1.828 177.946 176.117 0.002 0.000 1.189 30 I CA 3.334 64.636 61.300 0.003 0.000 1.462 30 I CB -0.603 37.398 38.000 0.003 0.000 1.092 30 I HN -0.431 7.676 8.210 0.002 0.104 0.442 31 Q N 0.058 119.859 119.800 0.003 0.000 2.250 31 Q HA -0.165 4.228 4.340 0.002 -0.052 0.200 31 Q C 1.942 177.944 176.000 0.002 0.000 0.941 31 Q CA 2.964 58.769 55.803 0.002 0.000 0.872 31 Q CB 0.234 28.974 28.738 0.003 0.000 0.965 31 Q HN -0.428 7.671 8.270 0.003 0.172 0.480 32 D N -1.579 118.822 120.400 0.002 0.000 2.347 32 D HA -0.115 4.526 4.640 0.001 0.000 0.213 32 D C 0.830 177.131 176.300 0.001 0.000 0.985 32 D CA 2.222 56.223 54.000 0.002 0.000 0.879 32 D CB 0.012 40.814 40.800 0.002 0.000 0.919 32 D HN -0.013 8.259 8.370 0.002 0.100 0.526 33 K N -1.603 118.797 120.400 0.001 0.000 2.313 33 K HA 0.062 4.381 4.320 -0.001 0.000 0.215 33 K C 1.176 177.775 176.600 -0.001 0.000 1.109 33 K CA 0.923 57.211 56.287 -0.000 0.000 0.895 33 K CB 1.988 34.489 32.500 0.001 0.000 1.234 33 K HN -0.538 7.658 8.250 0.001 0.055 0.463 34 E N -2.599 117.601 120.200 -0.001 0.000 2.318 34 E HA 0.040 4.388 4.350 -0.003 0.000 0.193 34 E C 0.657 177.256 176.600 -0.001 0.000 0.998 34 E CA -0.602 55.797 56.400 -0.002 0.000 0.859 34 E CB 0.385 30.084 29.700 -0.001 0.000 0.812 34 E HN -0.464 7.896 8.360 0.000 0.000 0.492 35 G N -0.355 108.445 108.800 0.000 0.000 2.256 35 G HA2 -0.424 3.692 3.960 0.001 0.000 0.272 35 G HA3 -0.424 3.536 3.960 0.000 0.000 0.272 35 G C -0.865 174.036 174.900 0.001 0.000 1.076 35 G CA 0.527 45.628 45.100 0.001 0.000 0.882 35 G HN -0.333 7.777 8.290 0.001 0.180 0.497 36 I N 0.513 121.085 120.570 0.002 0.000 2.404 36 I HA 0.180 4.352 4.170 0.003 0.000 0.293 36 I C -2.227 173.893 176.117 0.004 0.000 0.992 36 I CA -3.311 57.991 61.300 0.003 0.000 1.149 36 I CB 1.688 39.690 38.000 0.003 0.000 1.315 36 I HN -0.623 7.478 8.210 0.002 0.110 0.446 37 P HA 0.073 4.496 4.420 0.005 0.000 0.267 37 P C -1.344 175.960 177.300 0.006 0.000 1.200 37 P CA -1.136 61.967 63.100 0.005 0.000 0.772 37 P CB -0.406 31.297 31.700 0.005 0.000 0.855 38 P HA -0.281 4.143 4.420 0.007 0.000 0.215 38 P C 0.500 177.806 177.300 0.009 0.000 1.157 38 P CA 2.713 65.817 63.100 0.008 0.000 0.868 38 P CB 0.296 32.002 31.700 0.009 0.000 0.788 39 D N -6.893 113.513 120.400 0.010 0.000 2.378 39 D HA -0.183 4.464 4.640 0.012 0.000 0.227 39 D C 0.064 176.370 176.300 0.010 0.000 1.012 39 D CA 1.532 55.538 54.000 0.010 0.000 0.905 39 D CB -0.669 40.138 40.800 0.010 0.000 0.895 39 D HN 0.199 8.574 8.370 0.009 0.000 0.532 40 Q N -3.664 116.141 119.800 0.009 0.000 2.220 40 Q HA 0.064 4.409 4.340 0.009 0.000 0.205 40 Q C -1.013 174.992 176.000 0.009 0.000 0.865 40 Q CA -0.802 55.006 55.803 0.009 0.000 0.960 40 Q CB 0.918 29.660 28.738 0.007 0.000 1.097 40 Q HN -0.555 7.497 8.270 0.008 0.222 0.493 41 Q N -1.638 118.168 119.800 0.010 0.000 2.325 41 Q HA 0.310 4.657 4.340 0.012 0.000 0.270 41 Q C -1.573 174.434 176.000 0.011 0.000 1.020 41 Q CA -1.297 54.513 55.803 0.011 0.000 0.785 41 Q CB 2.417 31.160 28.738 0.008 0.000 1.259 41 Q HN -0.473 7.636 8.270 0.010 0.167 0.452 42 R N 5.101 125.610 120.500 0.016 0.000 2.247 42 R HA 0.276 4.622 4.340 0.011 0.000 0.329 42 R C -1.713 174.599 176.300 0.021 0.000 1.014 42 R CA -1.200 54.910 56.100 0.017 0.000 0.907 42 R CB 1.568 31.880 30.300 0.021 0.000 1.146 42 R HN 0.297 8.578 8.270 0.020 0.000 0.499 43 L N 6.416 127.641 121.223 0.003 0.000 2.312 43 L HA 0.174 4.669 4.340 0.029 -0.137 0.287 43 L C -1.099 175.764 176.870 -0.011 0.000 1.091 43 L CA -0.424 54.415 54.840 -0.002 0.000 0.846 43 L CB -0.230 41.803 42.059 -0.042 0.000 1.219 43 L HN 0.594 8.820 8.230 -0.007 0.000 0.439 44 I N 3.959 124.543 120.570 0.024 0.000 2.395 44 I HA 0.264 4.526 4.170 -0.031 -0.111 0.282 44 I C -0.700 175.415 176.117 -0.004 0.000 1.107 44 I CA -0.922 60.372 61.300 -0.010 0.000 1.210 44 I CB -0.270 37.717 38.000 -0.021 0.000 1.456 44 I HN 0.246 8.495 8.210 0.064 0.000 0.504 45 F N 8.558 128.402 119.950 -0.177 0.000 2.445 45 F HA 0.136 4.565 4.527 -0.163 0.000 0.359 45 F C -0.238 175.469 175.800 -0.155 0.000 1.101 45 F CA -1.407 56.491 58.000 -0.169 0.000 1.177 45 F CB 1.473 40.370 39.000 -0.171 0.000 1.110 45 F HN -0.023 8.314 8.300 0.061 0.000 0.522 46 A N 6.958 129.430 122.820 -0.579 0.000 2.945 46 A HA -0.413 3.621 4.320 -0.477 0.000 0.263 46 A C -0.179 177.231 177.584 -0.290 0.000 1.293 46 A CA 0.904 52.623 52.037 -0.530 0.000 0.944 46 A CB -1.999 16.595 19.000 -0.677 0.000 1.093 46 A HN 0.897 8.773 8.150 -0.457 0.000 0.786 47 G N -5.417 103.244 108.800 -0.231 0.000 2.238 47 G HA2 -0.349 3.526 3.960 -0.142 0.000 0.217 47 G HA3 -0.349 3.534 3.960 -0.128 0.000 0.217 47 G C -0.666 174.181 174.900 -0.088 0.000 0.996 47 G CA -0.232 44.782 45.100 -0.144 0.000 0.632 47 G HN -0.187 7.880 8.290 -0.247 0.074 0.503 48 K N 1.797 122.146 120.400 -0.086 0.000 2.172 48 K HA 0.128 4.440 4.320 -0.014 0.000 0.276 48 K C -1.511 175.057 176.600 -0.054 0.000 1.013 48 K CA -1.035 55.232 56.287 -0.034 0.000 0.913 48 K CB 0.826 33.336 32.500 0.015 0.000 1.055 48 K HN -0.330 7.677 8.250 -0.128 0.166 0.461 49 Q N 3.682 123.466 119.800 -0.025 0.000 2.279 49 Q HA 0.316 4.877 4.340 -0.058 -0.255 0.256 49 Q C 0.524 176.480 176.000 -0.072 0.000 0.937 49 Q CA -0.896 54.883 55.803 -0.040 0.000 0.933 49 Q CB 1.382 30.120 28.738 -0.001 0.000 1.189 49 Q HN 0.299 8.573 8.270 0.006 0.000 0.417 50 L N 7.949 129.063 121.223 -0.182 0.000 2.453 50 L HA -0.160 3.879 4.340 -0.502 0.000 0.272 50 L C -0.225 176.672 176.870 0.044 0.000 1.182 50 L CA 0.707 55.402 54.840 -0.242 0.000 0.858 50 L CB -0.086 41.791 42.059 -0.303 0.000 1.120 50 L HN 0.424 8.558 8.230 -0.159 0.000 0.474 51 E N 3.102 123.439 120.200 0.228 0.000 2.197 51 E HA 0.070 4.481 4.350 0.102 0.000 0.281 51 E C -1.100 175.576 176.600 0.125 0.000 0.995 51 E CA -1.690 54.806 56.400 0.159 0.000 0.808 51 E CB 1.289 31.087 29.700 0.164 0.000 1.093 51 E HN 0.095 8.747 8.360 0.487 0.000 0.394 52 D N 4.761 125.205 120.400 0.073 0.000 2.356 52 D HA -0.264 4.409 4.640 0.056 0.000 0.272 52 D C 0.224 176.555 176.300 0.052 0.000 1.337 52 D CA 1.933 55.966 54.000 0.055 0.000 0.970 52 D CB -0.277 40.545 40.800 0.035 0.000 1.092 52 D HN 0.363 8.770 8.370 0.061 0.000 0.516 53 G N 3.749 112.583 108.800 0.057 0.000 2.613 53 G HA2 -0.255 3.724 3.960 0.031 0.000 0.199 53 G HA3 -0.255 3.725 3.960 0.033 0.000 0.199 53 G C -0.787 174.139 174.900 0.042 0.000 0.991 53 G CA -0.184 44.940 45.100 0.040 0.000 0.756 53 G HN -0.106 8.224 8.290 0.068 0.000 0.515 54 R N 0.592 121.137 120.500 0.076 0.000 2.536 54 R HA 0.394 4.740 4.340 0.010 0.000 0.279 54 R C -0.674 175.679 176.300 0.089 0.000 1.001 54 R CA -2.879 53.258 56.100 0.062 0.000 1.027 54 R CB 1.165 31.503 30.300 0.063 0.000 1.096 54 R HN -0.372 7.964 8.270 0.111 0.000 0.502 55 T N -2.076 112.506 114.554 0.046 0.000 2.909 55 T HA 0.603 5.200 4.350 0.057 -0.212 0.286 55 T C 2.415 177.178 174.700 0.104 0.000 1.002 55 T CA -1.762 60.371 62.100 0.055 0.000 1.074 55 T CB 1.983 70.862 68.868 0.019 0.000 0.984 55 T HN 0.100 8.641 8.240 -0.001 -0.301 0.495 56 L N 3.907 125.185 121.223 0.092 0.000 2.081 56 L HA -0.415 4.026 4.340 0.167 0.000 0.212 56 L C 1.842 178.774 176.870 0.104 0.000 1.080 56 L CA 3.370 58.271 54.840 0.101 0.000 0.754 56 L CB -1.237 40.832 42.059 0.016 0.000 0.893 56 L HN 0.263 8.528 8.230 0.058 0.000 0.433 57 S N -3.776 111.957 115.700 0.055 0.000 2.515 57 S HA -0.191 4.306 4.470 0.045 0.000 0.231 57 S C 1.043 175.657 174.600 0.023 0.000 0.987 57 S CA 1.938 60.160 58.200 0.037 0.000 0.936 57 S CB -0.004 63.205 63.200 0.014 0.000 0.766 57 S HN -0.194 8.120 8.310 0.040 0.020 0.528 58 D N 0.055 120.456 120.400 0.003 0.000 2.349 58 D HA 0.045 4.631 4.640 -0.089 0.000 0.215 58 D C 0.318 176.494 176.300 -0.207 0.000 1.016 58 D CA 1.337 55.270 54.000 -0.112 0.000 0.870 58 D CB 0.270 40.963 40.800 -0.179 0.000 0.917 58 D HN 0.386 8.557 8.370 0.037 0.220 0.524 59 Y N -1.836 118.487 120.300 0.038 0.000 2.763 59 Y HA 0.059 4.643 4.550 0.056 0.000 0.230 59 Y C -0.637 175.316 175.900 0.089 0.000 1.030 59 Y CA 1.723 59.864 58.100 0.069 0.000 1.462 59 Y CB 2.645 41.166 38.460 0.101 0.000 1.299 59 Y HN -0.535 7.673 8.280 0.177 0.178 0.491 60 N N -6.175 112.719 118.700 0.323 0.000 3.779 60 N HA -0.056 4.779 4.740 0.159 0.000 0.116 60 N C -1.685 173.996 175.510 0.285 0.000 0.876 60 N CA 0.272 53.470 53.050 0.247 0.000 3.187 60 N CB -1.066 37.558 38.487 0.228 0.000 1.247 60 N HN -0.430 8.158 8.380 0.348 0.000 0.808 61 L N 1.736 123.038 121.223 0.133 0.000 2.315 61 L HA 0.058 4.314 4.340 -0.139 0.000 0.283 61 L C -0.489 176.361 176.870 -0.032 0.000 1.089 61 L CA 0.093 54.899 54.840 -0.057 0.000 0.833 61 L CB -1.322 40.632 42.059 -0.175 0.000 1.170 61 L HN -0.706 7.600 8.230 0.127 0.000 0.442 62 Q N 4.152 123.932 119.800 -0.033 0.000 2.166 62 Q HA 0.195 4.523 4.340 -0.020 0.000 0.226 62 Q C -1.186 174.752 176.000 -0.103 0.000 0.989 62 Q CA -1.573 54.209 55.803 -0.035 0.000 0.966 62 Q CB 2.031 30.773 28.738 0.007 0.000 1.173 62 Q HN -0.325 7.932 8.270 -0.023 0.000 0.509 63 K N 0.432 120.778 120.400 -0.090 0.000 2.419 63 K HA -0.378 3.865 4.320 -0.128 0.000 0.282 63 K C 0.150 176.618 176.600 -0.219 0.000 1.056 63 K CA 1.122 57.335 56.287 -0.124 0.000 1.035 63 K CB -0.165 32.290 32.500 -0.075 0.000 0.921 63 K HN 0.085 8.301 8.250 -0.057 0.000 0.472 64 E N 3.255 123.239 120.200 -0.361 0.000 2.689 64 E HA -0.381 3.443 4.350 -1.053 -0.106 0.165 64 E C -1.174 174.991 176.600 -0.725 0.000 1.609 64 E CA 0.999 56.920 56.400 -0.799 0.000 0.674 64 E CB -1.929 27.350 29.700 -0.702 0.000 1.103 64 E HN 0.442 8.627 8.360 -0.293 0.000 0.373 65 S N 0.685 116.047 115.700 -0.562 0.000 2.768 65 S HA 0.301 4.667 4.470 -0.173 0.000 0.300 65 S C -1.069 173.426 174.600 -0.175 0.000 1.122 65 S CA -1.032 56.993 58.200 -0.291 0.000 0.995 65 S CB 2.528 65.543 63.200 -0.309 0.000 1.195 65 S HN -0.105 7.880 8.310 -0.541 0.000 0.547 66 T N 1.710 116.301 114.554 0.062 0.000 2.848 66 T HA 0.325 4.955 4.350 0.177 -0.173 0.285 66 T C -1.384 173.483 174.700 0.278 0.000 0.995 66 T CA -0.252 61.968 62.100 0.199 0.000 0.970 66 T CB 1.493 70.525 68.868 0.275 0.000 0.976 66 T HN -0.005 8.356 8.240 0.202 0.000 0.441 67 I N 3.271 123.976 120.570 0.226 0.000 2.619 67 I HA 0.238 4.649 4.170 0.402 0.000 0.292 67 I C -2.076 174.243 176.117 0.337 0.000 1.100 67 I CA -1.182 60.276 61.300 0.264 0.000 1.043 67 I CB 4.602 42.620 38.000 0.030 0.000 1.239 67 I HN -0.070 8.248 8.210 0.181 0.000 0.420 68 H N 5.588 124.710 119.070 0.087 0.000 2.705 68 H HA 0.204 4.789 4.556 0.048 0.000 0.291 68 H C -1.136 174.210 175.328 0.030 0.000 1.085 68 H CA -1.140 54.939 56.048 0.052 0.000 1.357 68 H CB 0.399 30.189 29.762 0.046 0.000 1.419 68 H HN 0.284 8.762 8.280 0.330 0.000 0.462 69 L N 8.200 129.493 121.223 0.116 0.000 2.259 69 L HA 0.628 5.257 4.340 0.063 -0.251 0.288 69 L C -1.905 174.994 176.870 0.048 0.000 1.051 69 L CA -1.595 53.283 54.840 0.064 0.000 0.824 69 L CB 0.906 42.987 42.059 0.037 0.000 1.206 69 L HN 0.906 9.083 8.230 0.086 0.104 0.429 70 V N 2.706 122.649 119.914 0.049 0.000 2.581 70 V HA 0.410 4.547 4.120 0.029 0.000 0.303 70 V C -1.659 174.450 176.094 0.024 0.000 1.041 70 V CA -2.556 59.766 62.300 0.036 0.000 0.907 70 V CB 2.737 34.586 31.823 0.044 0.000 0.994 70 V HN 0.510 8.732 8.190 0.054 0.000 0.442 71 L N 3.772 125.005 121.223 0.018 0.000 2.461 71 L HA -0.176 4.357 4.340 0.013 -0.184 0.272 71 L C 0.467 177.345 176.870 0.014 0.000 1.197 71 L CA 0.162 55.010 54.840 0.013 0.000 0.836 71 L CB 0.946 43.011 42.059 0.010 0.000 1.105 71 L HN 0.113 8.352 8.230 0.016 0.000 0.477 72 R N 4.495 125.002 120.500 0.012 0.000 2.488 72 R HA -0.233 4.115 4.340 0.013 0.000 0.317 72 R C -1.541 174.766 176.300 0.011 0.000 0.941 72 R CA 1.007 57.115 56.100 0.012 0.000 1.076 72 R CB -0.141 30.166 30.300 0.011 0.000 0.917 72 R HN 0.205 8.482 8.270 0.011 0.000 0.407 73 L N 5.229 126.459 121.223 0.012 0.000 2.312 73 L HA 0.104 4.450 4.340 0.010 0.000 0.281 73 L C 0.342 177.217 176.870 0.009 0.000 1.070 73 L CA -0.595 54.251 54.840 0.011 0.000 0.805 73 L CB 0.919 42.984 42.059 0.012 0.000 1.174 73 L HN 0.118 8.356 8.230 0.013 0.000 0.434 74 R N 3.760 124.265 120.500 0.008 0.000 2.655 74 R HA -0.310 4.034 4.340 0.007 0.000 0.266 74 R C 0.636 176.940 176.300 0.008 0.000 0.981 74 R CA 1.393 57.497 56.100 0.007 0.000 1.098 74 R CB 0.034 30.338 30.300 0.006 0.000 0.928 74 R HN 0.454 8.728 8.270 0.008 0.000 0.425 75 G N 2.001 110.805 108.800 0.007 0.000 2.793 75 G HA2 -0.151 3.813 3.960 0.007 0.000 0.197 75 G HA3 -0.151 3.813 3.960 0.008 0.000 0.197 75 G C -1.264 173.640 174.900 0.008 0.000 2.112 75 G CA -0.628 44.476 45.100 0.007 0.000 1.556 75 G HN 0.294 8.588 8.290 0.007 0.000 0.534 76 G N 0.000 108.805 108.800 0.009 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 76 G CA 0.000 45.106 45.100 0.009 0.000 0.502 76 G HN 0.000 8.296 8.290 0.009 0.000 0.925