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 3jw0_1_X 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 4.480 4.480 -0.000 0.000 0.000 1 M C 0.000 176.240 176.300 -0.100 0.000 0.000 1 M CA 0.000 55.259 55.300 -0.069 0.000 0.000 1 M CB 0.000 32.563 32.600 -0.062 0.000 0.000 2 Q N 5.641 125.358 119.800 -0.137 0.000 2.333 2 Q HA 0.797 5.137 4.340 -0.000 0.000 0.267 2 Q C -1.476 174.318 176.000 -0.342 0.000 1.012 2 Q CA -0.673 54.997 55.803 -0.222 0.000 0.824 2 Q CB 1.897 30.497 28.738 -0.231 0.000 1.290 2 Q HN 0.780 9.050 8.270 -0.000 0.000 0.449 3 I N -1.144 119.196 120.570 -0.383 0.000 3.264 3 I HA 0.695 4.865 4.170 -0.000 0.000 0.309 3 I C -1.313 174.458 176.117 -0.577 0.000 1.099 3 I CA -1.163 59.888 61.300 -0.415 0.000 0.989 3 I CB 1.746 39.640 38.000 -0.176 0.000 1.250 3 I HN 0.390 8.600 8.210 -0.000 0.000 0.478 4 F N 0.957 120.896 119.950 -0.019 0.000 2.565 4 F HA 0.654 5.181 4.527 -0.000 0.000 0.313 4 F C -0.489 175.277 175.800 -0.057 0.000 1.091 4 F CA -0.946 57.035 58.000 -0.033 0.000 0.915 4 F CB 2.243 41.222 39.000 -0.035 0.000 1.208 4 F HN 0.069 8.370 8.300 -0.000 0.000 0.453 5 V N 3.005 123.006 119.914 0.145 0.000 2.357 5 V HA 0.301 4.421 4.120 -0.000 0.000 0.281 5 V C -0.283 175.817 176.094 0.011 0.000 1.015 5 V CA -1.071 61.252 62.300 0.037 0.000 0.827 5 V CB 1.376 33.220 31.823 0.035 0.000 1.018 5 V HN 0.628 8.818 8.190 -0.000 0.000 0.432 6 K N 3.248 123.598 120.400 -0.083 0.000 2.258 6 K HA 0.465 4.785 4.320 -0.000 0.000 0.284 6 K C 0.528 177.178 176.600 0.083 0.000 1.051 6 K CA -0.241 56.029 56.287 -0.029 0.000 0.923 6 K CB 0.950 33.392 32.500 -0.097 0.000 1.046 6 K HN 0.824 9.074 8.250 -0.000 0.000 0.474 7 T N 0.731 115.328 114.554 0.071 0.000 2.899 7 T HA 0.207 4.556 4.350 -0.000 0.000 0.284 7 T C 1.488 176.236 174.700 0.080 0.000 1.004 7 T CA -0.814 61.330 62.100 0.073 0.000 1.043 7 T CB 0.729 69.624 68.868 0.044 0.000 1.013 7 T HN 0.554 8.794 8.240 -0.000 0.000 0.518 8 L N 0.868 122.129 121.223 0.062 0.000 2.551 8 L HA -0.058 4.281 4.340 -0.000 0.000 0.230 8 L C 2.383 179.269 176.870 0.026 0.000 1.163 8 L CA 0.902 55.766 54.840 0.040 0.000 0.826 8 L CB -0.883 41.189 42.059 0.021 0.000 0.943 8 L HN 0.845 9.075 8.230 -0.000 0.000 0.452 9 T N -1.210 113.360 114.554 0.026 0.000 3.065 9 T HA 0.181 4.531 4.350 -0.000 0.000 0.252 9 T C 1.498 176.206 174.700 0.013 0.000 1.099 9 T CA 0.825 62.934 62.100 0.016 0.000 1.063 9 T CB 0.548 69.424 68.868 0.013 0.000 0.948 9 T HN 0.605 8.845 8.240 -0.000 0.000 0.506 10 G N 1.702 110.515 108.800 0.021 0.000 2.238 10 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 10 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 10 G C 0.250 175.152 174.900 0.003 0.000 0.996 10 G CA 0.071 45.178 45.100 0.012 0.000 0.632 10 G HN 0.567 8.857 8.290 -0.000 0.000 0.503 11 K N 0.891 121.296 120.400 0.008 0.000 2.156 11 K HA 0.537 4.857 4.320 -0.000 0.000 0.242 11 K C -0.444 176.158 176.600 0.002 0.000 1.033 11 K CA 0.929 57.218 56.287 0.003 0.000 0.878 11 K CB 0.310 32.817 32.500 0.011 0.000 1.057 11 K HN 0.152 8.402 8.250 -0.000 0.000 0.505 12 T N 1.445 116.002 114.554 0.004 0.000 2.923 12 T HA 0.404 4.754 4.350 -0.000 0.000 0.311 12 T C -0.854 173.882 174.700 0.060 0.000 1.183 12 T CA -0.681 61.430 62.100 0.018 0.000 1.020 12 T CB 0.853 69.698 68.868 -0.038 0.000 1.165 12 T HN 0.486 8.726 8.240 -0.000 0.000 0.482 13 I N 2.877 123.501 120.570 0.091 0.000 2.464 13 I HA 0.269 4.439 4.170 -0.000 0.000 0.277 13 I C 0.686 176.879 176.117 0.127 0.000 1.040 13 I CA -0.786 60.568 61.300 0.089 0.000 1.153 13 I CB 1.184 39.216 38.000 0.053 0.000 1.274 13 I HN 0.682 8.892 8.210 -0.000 0.000 0.469 14 T N 5.173 119.825 114.554 0.162 0.000 2.814 14 T HA 0.638 4.988 4.350 -0.000 0.000 0.297 14 T C -0.180 174.520 174.700 0.000 0.000 0.956 14 T CA -0.335 61.829 62.100 0.107 0.000 1.123 14 T CB 0.813 69.777 68.868 0.159 0.000 0.902 14 T HN 0.322 8.562 8.240 -0.000 0.000 0.528 15 L N 1.674 122.860 121.223 -0.062 0.000 2.256 15 L HA 0.655 4.995 4.340 -0.000 0.000 0.261 15 L C 0.176 176.994 176.870 -0.086 0.000 1.022 15 L CA -1.337 53.470 54.840 -0.055 0.000 0.828 15 L CB 1.708 43.743 42.059 -0.041 0.000 1.374 15 L HN 0.515 8.745 8.230 -0.000 0.000 0.436 16 E N 1.909 122.072 120.200 -0.061 0.000 2.145 16 E HA 0.481 4.831 4.350 -0.000 0.000 0.262 16 E C -1.067 175.500 176.600 -0.055 0.000 0.883 16 E CA -0.155 56.207 56.400 -0.063 0.000 0.748 16 E CB 2.040 31.713 29.700 -0.045 0.000 1.140 16 E HN 0.415 8.775 8.360 -0.000 0.000 0.417 17 V N -0.209 119.667 119.914 -0.064 0.000 3.156 17 V HA 0.658 4.778 4.120 -0.000 0.000 0.311 17 V C -0.265 175.798 176.094 -0.051 0.000 1.208 17 V CA -0.956 61.312 62.300 -0.054 0.000 1.063 17 V CB 2.700 34.488 31.823 -0.058 0.000 1.098 17 V HN 0.302 8.492 8.190 -0.000 0.000 0.452 18 E N 0.501 120.676 120.200 -0.043 0.000 2.277 18 E HA 0.457 4.807 4.350 -0.000 0.000 0.266 18 E C -2.418 174.158 176.600 -0.040 0.000 0.901 18 E CA -1.980 54.397 56.400 -0.039 0.000 0.782 18 E CB 2.269 31.951 29.700 -0.031 0.000 1.228 18 E HN 0.462 8.822 8.360 -0.000 0.000 0.424 19 P HA -0.118 4.302 4.420 -0.000 0.000 0.226 19 P C 0.944 178.222 177.300 -0.037 0.000 1.146 19 P CA 1.196 64.271 63.100 -0.040 0.000 0.773 19 P CB 0.282 31.960 31.700 -0.036 0.000 0.772 20 S N -3.466 112.215 115.700 -0.032 0.000 2.540 20 S HA 0.079 4.549 4.470 -0.000 0.000 0.218 20 S C 0.609 175.194 174.600 -0.026 0.000 0.977 20 S CA -0.394 57.789 58.200 -0.030 0.000 0.918 20 S CB -0.467 62.717 63.200 -0.026 0.000 0.806 20 S HN -0.006 8.304 8.310 -0.000 0.000 0.496 21 D N 3.899 124.283 120.400 -0.026 0.000 2.443 21 D HA 0.124 4.764 4.640 -0.000 0.000 0.239 21 D C 0.375 176.666 176.300 -0.015 0.000 1.136 21 D CA 0.740 54.727 54.000 -0.021 0.000 0.879 21 D CB 1.237 42.022 40.800 -0.024 0.000 1.195 21 D HN 0.474 8.844 8.370 -0.000 0.000 0.443 22 T N -0.404 114.145 114.554 -0.008 0.000 2.817 22 T HA 0.136 4.486 4.350 -0.000 0.000 0.293 22 T C 1.833 176.538 174.700 0.009 0.000 0.964 22 T CA -0.924 61.178 62.100 0.002 0.000 1.085 22 T CB 0.748 69.618 68.868 0.003 0.000 0.921 22 T HN 0.164 8.404 8.240 -0.000 0.000 0.502 23 I N 1.831 122.416 120.570 0.025 0.000 2.290 23 I HA -0.220 3.950 4.170 -0.000 0.000 0.253 23 I C 2.448 178.573 176.117 0.015 0.000 1.112 23 I CA 1.767 63.080 61.300 0.023 0.000 1.377 23 I CB -1.156 36.873 38.000 0.048 0.000 1.060 23 I HN 0.931 9.141 8.210 -0.000 0.000 0.428 24 E N 0.804 121.014 120.200 0.017 0.000 2.333 24 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 24 E C 1.552 178.156 176.600 0.006 0.000 1.007 24 E CA 0.966 57.374 56.400 0.012 0.000 0.845 24 E CB 0.103 29.811 29.700 0.012 0.000 0.766 24 E HN 0.541 8.901 8.360 -0.000 0.000 0.507 25 N N -0.231 118.470 118.700 0.002 0.000 2.388 25 N HA -0.041 4.699 4.740 -0.000 0.000 0.176 25 N C 1.735 177.242 175.510 -0.005 0.000 1.062 25 N CA 0.537 53.586 53.050 -0.002 0.000 0.895 25 N CB 0.562 39.046 38.487 -0.006 0.000 1.018 25 N HN 0.052 8.432 8.380 -0.000 0.000 0.456 26 V N 1.754 121.664 119.914 -0.007 0.000 2.594 26 V HA -0.171 3.949 4.120 -0.000 0.000 0.253 26 V C 2.032 178.124 176.094 -0.004 0.000 1.069 26 V CA 1.434 63.727 62.300 -0.011 0.000 1.082 26 V CB -0.415 31.398 31.823 -0.016 0.000 0.680 26 V HN 0.253 8.443 8.190 -0.000 0.000 0.469 27 K N 0.724 121.125 120.400 0.001 0.000 2.137 27 K HA 0.112 4.432 4.320 -0.000 0.000 0.202 27 K C 2.381 178.983 176.600 0.004 0.000 1.052 27 K CA 1.135 57.425 56.287 0.005 0.000 0.961 27 K CB -0.368 32.137 32.500 0.008 0.000 0.741 27 K HN 0.417 8.667 8.250 -0.000 0.000 0.452 28 A N 2.173 124.994 122.820 0.002 0.000 1.978 28 A HA -0.227 4.092 4.320 -0.000 0.000 0.220 28 A C 2.076 179.660 177.584 0.001 0.000 1.170 28 A CA 1.725 53.763 52.037 0.001 0.000 0.636 28 A CB -0.317 18.683 19.000 -0.000 0.000 0.810 28 A HN 0.228 8.378 8.150 -0.000 0.000 0.448 29 K N -0.477 119.922 120.400 -0.001 0.000 2.137 29 K HA 0.120 4.440 4.320 -0.000 0.000 0.202 29 K C 1.631 178.232 176.600 0.001 0.000 1.052 29 K CA 0.882 57.167 56.287 -0.002 0.000 0.961 29 K CB -0.197 32.299 32.500 -0.008 0.000 0.741 29 K HN 0.461 8.711 8.250 -0.000 0.000 0.452 30 I N 1.254 121.827 120.570 0.004 0.000 2.756 30 I HA -0.192 3.977 4.170 -0.000 0.000 0.262 30 I C 2.272 178.394 176.117 0.009 0.000 1.225 30 I CA 0.854 62.159 61.300 0.009 0.000 1.472 30 I CB -0.109 37.898 38.000 0.012 0.000 1.094 30 I HN 0.366 8.576 8.210 -0.000 0.000 0.454 31 Q N 0.533 120.337 119.800 0.007 0.000 2.482 31 Q HA -0.122 4.218 4.340 -0.000 0.000 0.209 31 Q C 0.634 176.637 176.000 0.006 0.000 0.961 31 Q CA 0.755 56.562 55.803 0.007 0.000 0.945 31 Q CB 0.281 29.022 28.738 0.006 0.000 1.012 31 Q HN 0.524 8.794 8.270 -0.000 0.000 0.515 32 D N -0.886 119.517 120.400 0.006 0.000 2.457 32 D HA 0.035 4.675 4.640 -0.000 0.000 0.254 32 D C 1.043 177.347 176.300 0.007 0.000 1.097 32 D CA 0.055 54.058 54.000 0.005 0.000 0.870 32 D CB 0.381 41.183 40.800 0.003 0.000 1.253 32 D HN 0.079 8.449 8.370 -0.000 0.000 0.500 33 K N 0.460 120.865 120.400 0.008 0.000 2.314 33 K HA 0.030 4.350 4.320 -0.000 0.000 0.198 33 K C 1.145 177.753 176.600 0.013 0.000 1.045 33 K CA 0.762 57.055 56.287 0.011 0.000 0.988 33 K CB 0.666 33.174 32.500 0.013 0.000 0.783 33 K HN -0.027 8.223 8.250 -0.000 0.000 0.484 34 E N -1.410 118.797 120.200 0.012 0.000 2.500 34 E HA 0.067 4.417 4.350 -0.000 0.000 0.217 34 E C 0.476 177.083 176.600 0.011 0.000 0.848 34 E CA 0.501 56.909 56.400 0.013 0.000 1.217 34 E CB 1.346 31.055 29.700 0.016 0.000 1.217 34 E HN 0.289 8.649 8.360 -0.000 0.000 0.573 35 G N 2.602 111.407 108.800 0.009 0.000 2.256 35 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.272 35 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.272 35 G C 0.092 174.998 174.900 0.009 0.000 1.076 35 G CA 0.372 45.477 45.100 0.008 0.000 0.882 35 G HN 0.192 8.482 8.290 -0.000 0.000 0.497 36 I N 0.726 121.302 120.570 0.010 0.000 2.354 36 I HA 0.261 4.430 4.170 -0.000 0.000 0.286 36 I C -2.041 174.081 176.117 0.010 0.000 1.007 36 I CA -2.504 58.802 61.300 0.010 0.000 1.167 36 I CB 1.856 39.864 38.000 0.013 0.000 1.320 36 I HN -0.133 8.077 8.210 -0.000 0.000 0.458 37 P HA 0.008 4.428 4.420 -0.000 0.000 0.264 37 P C -2.015 175.291 177.300 0.009 0.000 1.179 37 P CA -0.644 62.461 63.100 0.008 0.000 0.763 37 P CB 0.170 31.875 31.700 0.007 0.000 0.806 38 P HA -0.199 4.221 4.420 -0.000 0.000 0.216 38 P C 0.825 178.131 177.300 0.011 0.000 1.150 38 P CA 1.494 64.600 63.100 0.010 0.000 0.837 38 P CB -0.261 31.445 31.700 0.009 0.000 0.786 39 D N -0.865 119.541 120.400 0.010 0.000 2.392 39 D HA -0.158 4.482 4.640 -0.000 0.000 0.228 39 D C 1.018 177.324 176.300 0.010 0.000 1.003 39 D CA 0.788 54.794 54.000 0.010 0.000 0.917 39 D CB -0.560 40.245 40.800 0.009 0.000 0.890 39 D HN 0.356 8.726 8.370 -0.000 0.000 0.532 40 Q N -0.245 119.561 119.800 0.011 0.000 2.155 40 Q HA 0.192 4.532 4.340 -0.000 0.000 0.220 40 Q C -0.002 176.006 176.000 0.013 0.000 0.819 40 Q CA -0.142 55.667 55.803 0.011 0.000 1.032 40 Q CB 1.092 29.836 28.738 0.010 0.000 1.151 40 Q HN 0.280 8.550 8.270 -0.000 0.000 0.487 41 Q N 0.441 120.250 119.800 0.014 0.000 2.351 41 Q HA 0.550 4.890 4.340 -0.000 0.000 0.273 41 Q C -0.638 175.374 176.000 0.019 0.000 1.077 41 Q CA -0.798 55.016 55.803 0.018 0.000 0.843 41 Q CB 1.986 30.735 28.738 0.018 0.000 1.367 41 Q HN -0.067 8.203 8.270 -0.000 0.000 0.449 42 R N 1.701 122.215 120.500 0.023 0.000 2.518 42 R HA 0.319 4.659 4.340 -0.000 0.000 0.287 42 R C -1.782 174.539 176.300 0.035 0.000 1.135 42 R CA -0.728 55.386 56.100 0.024 0.000 0.967 42 R CB 1.086 31.398 30.300 0.020 0.000 1.212 42 R HN 0.411 8.681 8.270 -0.000 0.000 0.422 43 L N 4.892 126.133 121.223 0.030 0.000 2.264 43 L HA 0.403 4.742 4.340 -0.000 0.000 0.287 43 L C 0.021 176.927 176.870 0.059 0.000 1.039 43 L CA -0.295 54.575 54.840 0.049 0.000 0.829 43 L CB 0.784 42.859 42.059 0.026 0.000 1.211 43 L HN 0.401 8.631 8.230 -0.000 0.000 0.427 44 I N 3.993 124.627 120.570 0.107 0.000 2.352 44 I HA 0.150 4.320 4.170 -0.000 0.000 0.290 44 I C -0.309 175.931 176.117 0.204 0.000 1.036 44 I CA -0.229 61.133 61.300 0.105 0.000 1.336 44 I CB 0.684 38.723 38.000 0.066 0.000 1.407 44 I HN 0.369 8.579 8.210 -0.000 0.000 0.497 45 F N 6.585 126.514 119.950 -0.035 0.000 2.359 45 F HA 0.620 5.147 4.527 -0.000 0.000 0.369 45 F C 0.656 176.449 175.800 -0.011 0.000 1.084 45 F CA -0.890 57.097 58.000 -0.020 0.000 1.096 45 F CB 0.753 39.691 39.000 -0.103 0.000 1.335 45 F HN 0.688 8.988 8.300 -0.000 0.000 0.457 46 A N 4.203 126.788 122.820 -0.391 0.000 2.018 46 A HA 0.158 4.478 4.320 -0.000 0.000 0.263 46 A C 1.602 179.090 177.584 -0.160 0.000 1.361 46 A CA 1.188 53.018 52.037 -0.345 0.000 0.737 46 A CB -1.905 16.759 19.000 -0.560 0.000 1.189 46 A HN 2.537 10.687 8.150 -0.000 0.000 0.304 47 G N -0.207 108.535 108.800 -0.097 0.000 2.205 47 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.269 47 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.269 47 G C 0.255 175.136 174.900 -0.031 0.000 0.977 47 G CA 1.983 47.048 45.100 -0.058 0.000 0.652 47 G HN 1.823 10.113 8.290 -0.000 0.000 0.539 48 K N 0.725 121.111 120.400 -0.024 0.000 2.203 48 K HA 0.541 4.861 4.320 -0.000 0.000 0.251 48 K C 0.481 177.054 176.600 -0.045 0.000 0.944 48 K CA -0.870 55.406 56.287 -0.019 0.000 0.829 48 K CB 0.664 33.159 32.500 -0.008 0.000 1.125 48 K HN 0.186 8.436 8.250 -0.000 0.000 0.430 49 Q N 5.403 125.175 119.800 -0.046 0.000 2.406 49 Q HA 0.197 4.536 4.340 -0.000 0.000 0.242 49 Q C -0.653 175.276 176.000 -0.117 0.000 1.036 49 Q CA -0.350 55.423 55.803 -0.050 0.000 0.904 49 Q CB 0.308 29.041 28.738 -0.010 0.000 1.244 49 Q HN 0.517 8.787 8.270 -0.000 0.000 0.478 50 L N 2.250 123.345 121.223 -0.214 0.000 2.455 50 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 50 L C 0.771 177.626 176.870 -0.025 0.000 1.174 50 L CA 0.123 54.758 54.840 -0.342 0.000 0.869 50 L CB 0.082 41.928 42.059 -0.355 0.000 1.130 50 L HN 0.509 8.739 8.230 -0.000 0.000 0.474 51 E N 1.710 121.998 120.200 0.147 0.000 2.349 51 E HA 0.053 4.403 4.350 -0.000 0.000 0.262 51 E C -0.257 176.409 176.600 0.111 0.000 1.088 51 E CA -0.420 56.057 56.400 0.128 0.000 0.899 51 E CB 1.101 30.890 29.700 0.147 0.000 1.044 51 E HN 0.577 8.937 8.360 -0.000 0.000 0.420 52 D N 0.541 120.980 120.400 0.066 0.000 2.355 52 D HA 0.020 4.660 4.640 -0.000 0.000 0.218 52 D C 1.185 177.510 176.300 0.042 0.000 1.004 52 D CA 0.274 54.302 54.000 0.047 0.000 0.880 52 D CB 0.230 41.048 40.800 0.030 0.000 0.911 52 D HN 0.538 8.908 8.370 -0.000 0.000 0.528 53 G N -0.416 108.414 108.800 0.050 0.000 3.371 53 G HA2 0.058 4.018 3.960 -0.000 0.000 0.248 53 G HA3 0.058 4.018 3.960 -0.000 0.000 0.248 53 G C 0.759 175.673 174.900 0.022 0.000 1.161 53 G CA -0.292 44.827 45.100 0.031 0.000 0.796 53 G HN -0.085 8.205 8.290 -0.000 0.000 0.539 54 R N -0.511 120.015 120.500 0.044 0.000 3.084 54 R HA 0.707 5.047 4.340 -0.000 0.000 0.234 54 R C 0.044 176.349 176.300 0.008 0.000 1.433 54 R CA -0.223 55.881 56.100 0.006 0.000 1.053 54 R CB 0.712 31.026 30.300 0.024 0.000 1.449 54 R HN 0.228 8.498 8.270 -0.000 0.000 0.505 55 T N -3.080 111.458 114.554 -0.026 0.000 2.864 55 T HA 0.393 4.743 4.350 -0.000 0.000 0.289 55 T C 1.385 176.082 174.700 -0.006 0.000 1.082 55 T CA -0.817 61.273 62.100 -0.017 0.000 1.009 55 T CB 0.823 69.668 68.868 -0.039 0.000 1.234 55 T HN 0.342 8.582 8.240 -0.000 0.000 0.526 56 L N 0.992 122.202 121.223 -0.022 0.000 2.201 56 L HA 0.004 4.344 4.340 -0.000 0.000 0.212 56 L C 2.699 179.538 176.870 -0.053 0.000 1.105 56 L CA 1.443 56.258 54.840 -0.042 0.000 0.775 56 L CB -0.552 41.468 42.059 -0.065 0.000 0.913 56 L HN 0.901 9.131 8.230 -0.000 0.000 0.440 57 S N -2.492 113.176 115.700 -0.053 0.000 2.593 57 S HA -0.028 4.442 4.470 -0.000 0.000 0.217 57 S C 1.060 175.614 174.600 -0.077 0.000 0.966 57 S CA 0.218 58.386 58.200 -0.054 0.000 0.914 57 S CB -0.061 63.111 63.200 -0.046 0.000 0.776 57 S HN 0.313 8.623 8.310 -0.000 0.000 0.523 58 D N 0.547 120.870 120.400 -0.128 0.000 2.234 58 D HA 0.067 4.706 4.640 -0.000 0.000 0.205 58 D C 0.228 176.333 176.300 -0.326 0.000 0.962 58 D CA 0.903 54.746 54.000 -0.262 0.000 0.855 58 D CB -0.100 40.457 40.800 -0.404 0.000 0.951 58 D HN 0.528 8.898 8.370 -0.000 0.000 0.500 59 Y N 0.175 120.437 120.300 -0.063 0.000 2.681 59 Y HA 0.262 4.812 4.550 -0.000 0.000 0.267 59 Y C 0.571 176.432 175.900 -0.065 0.000 1.166 59 Y CA -0.515 57.555 58.100 -0.050 0.000 1.209 59 Y CB -0.629 37.765 38.460 -0.109 0.000 1.161 59 Y HN -0.076 8.204 8.280 -0.000 0.000 0.534 60 N N 0.795 119.523 118.700 0.047 0.000 2.708 60 N HA -0.248 4.492 4.740 -0.000 0.000 0.251 60 N C -0.603 174.899 175.510 -0.013 0.000 1.123 60 N CA -0.015 53.056 53.050 0.036 0.000 0.739 60 N CB -0.722 37.825 38.487 0.100 0.000 1.113 60 N HN 0.336 8.716 8.380 -0.000 0.000 0.561 61 I N 1.936 122.417 120.570 -0.147 0.000 2.680 61 I HA -0.099 4.070 4.170 -0.000 0.000 0.286 61 I C 1.141 177.195 176.117 -0.106 0.000 1.144 61 I CA 0.737 61.875 61.300 -0.271 0.000 1.370 61 I CB 0.336 38.103 38.000 -0.388 0.000 1.420 61 I HN 0.237 8.447 8.210 -0.000 0.000 0.540 62 Q N 4.485 124.262 119.800 -0.038 0.000 2.838 62 Q HA 0.339 4.679 4.340 -0.000 0.000 0.189 62 Q C -0.112 175.870 176.000 -0.031 0.000 1.029 62 Q CA -1.120 54.671 55.803 -0.021 0.000 0.919 62 Q CB 0.547 29.293 28.738 0.014 0.000 2.121 62 Q HN 0.297 8.567 8.270 -0.000 0.000 0.455 63 K N 1.233 121.618 120.400 -0.025 0.000 2.382 63 K HA -0.034 4.286 4.320 -0.000 0.000 0.286 63 K C -0.945 175.638 176.600 -0.029 0.000 1.062 63 K CA 0.584 56.843 56.287 -0.046 0.000 1.000 63 K CB -0.084 32.398 32.500 -0.030 0.000 0.954 63 K HN 0.558 8.808 8.250 -0.000 0.000 0.470 64 E N 1.228 121.371 120.200 -0.096 0.000 3.435 64 E HA -0.147 4.203 4.350 -0.000 0.000 0.312 64 E C -1.119 175.550 176.600 0.116 0.000 0.869 64 E CA 1.035 57.406 56.400 -0.049 0.000 1.112 64 E CB -1.726 28.035 29.700 0.101 0.000 1.561 64 E HN 0.604 8.964 8.360 -0.000 0.000 0.417 65 S N 0.593 116.339 115.700 0.077 0.000 2.510 65 S HA 0.279 4.749 4.470 -0.000 0.000 0.279 65 S C 0.204 174.949 174.600 0.241 0.000 1.284 65 S CA 0.021 58.343 58.200 0.204 0.000 1.059 65 S CB 1.083 64.361 63.200 0.130 0.000 0.901 65 S HN 0.168 8.478 8.310 -0.000 0.000 0.491 66 T N 5.502 120.236 114.554 0.300 0.000 2.762 66 T HA 0.371 4.721 4.350 -0.000 0.000 0.303 66 T C 0.173 174.953 174.700 0.134 0.000 0.977 66 T CA -0.466 61.743 62.100 0.182 0.000 0.961 66 T CB -0.097 68.815 68.868 0.073 0.000 0.944 66 T HN 0.206 8.446 8.240 -0.000 0.000 0.481 67 L N 2.579 123.862 121.223 0.100 0.000 2.744 67 L HA 0.589 4.929 4.340 -0.000 0.000 0.218 67 L C 0.185 176.942 176.870 -0.188 0.000 1.190 67 L CA -0.671 54.255 54.840 0.144 0.000 0.869 67 L CB 0.205 42.332 42.059 0.113 0.000 1.652 67 L HN 0.587 8.817 8.230 -0.000 0.000 0.519 68 H N -0.861 118.271 119.070 0.103 0.000 2.966 68 H HA 0.459 5.015 4.556 -0.000 0.000 0.347 68 H C -1.390 173.963 175.328 0.042 0.000 1.048 68 H CA -0.619 55.465 56.048 0.059 0.000 1.295 68 H CB 1.706 31.489 29.762 0.035 0.000 1.744 68 H HN 0.287 8.567 8.280 -0.000 0.000 0.513 69 L N 4.615 125.921 121.223 0.139 0.000 2.295 69 L HA 0.334 4.674 4.340 -0.000 0.000 0.288 69 L C -1.058 175.862 176.870 0.082 0.000 1.079 69 L CA -0.154 54.739 54.840 0.087 0.000 0.830 69 L CB 0.080 42.175 42.059 0.059 0.000 1.200 69 L HN 0.452 8.682 8.230 -0.000 0.000 0.438 70 V N 6.849 126.802 119.914 0.065 0.000 2.370 70 V HA 0.321 4.441 4.120 -0.000 0.000 0.279 70 V C 0.210 176.322 176.094 0.029 0.000 1.029 70 V CA -0.655 61.670 62.300 0.042 0.000 0.870 70 V CB 1.651 33.493 31.823 0.032 0.000 0.984 70 V HN 0.532 8.722 8.190 -0.000 0.000 0.451 71 L N 6.543 127.780 121.223 0.023 0.000 2.315 71 L HA 0.429 4.769 4.340 -0.000 0.000 0.283 71 L C 0.741 177.619 176.870 0.013 0.000 1.089 71 L CA -0.342 54.509 54.840 0.018 0.000 0.833 71 L CB 0.381 42.450 42.059 0.016 0.000 1.170 71 L HN 0.461 8.691 8.230 -0.000 0.000 0.442 72 R N 5.085 125.592 120.500 0.012 0.000 2.891 72 R HA 0.223 4.563 4.340 -0.000 0.000 0.248 72 R C 0.447 176.752 176.300 0.008 0.000 1.439 72 R CA 0.072 56.178 56.100 0.009 0.000 1.288 72 R CB 0.185 30.491 30.300 0.010 0.000 1.212 72 R HN 0.727 8.997 8.270 -0.000 0.000 0.605 73 L N 0.582 121.809 121.223 0.007 0.000 2.749 73 L HA 0.278 4.617 4.340 -0.000 0.000 0.242 73 L C 1.114 177.987 176.870 0.004 0.000 1.103 73 L CA -0.078 54.765 54.840 0.006 0.000 0.906 73 L CB 0.272 42.335 42.059 0.006 0.000 1.228 73 L HN 0.239 8.469 8.230 -0.000 0.000 0.517 74 R N 1.160 121.662 120.500 0.004 0.000 2.438 74 R HA 0.324 4.664 4.340 -0.000 0.000 0.287 74 R C 0.436 176.738 176.300 0.003 0.000 1.077 74 R CA 0.043 56.145 56.100 0.003 0.000 1.034 74 R CB 0.991 31.292 30.300 0.001 0.000 0.993 74 R HN 0.051 8.321 8.270 -0.000 0.000 0.459 75 G N 1.559 110.360 108.800 0.003 0.000 2.684 75 G HA2 0.340 4.300 3.960 -0.000 0.000 0.255 75 G HA3 0.340 4.300 3.960 -0.000 0.000 0.255 75 G C -0.250 174.652 174.900 0.003 0.000 1.219 75 G CA -0.233 44.869 45.100 0.003 0.000 0.901 75 G HN 0.741 9.031 8.290 -0.000 0.000 0.548 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 8.290 8.290 -0.000 0.000 0.925