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 2klg_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 4.485 4.480 0.008 0.000 0.000 1 M C 0.000 176.309 176.300 0.015 0.000 0.000 1 M CA 0.000 55.304 55.300 0.007 0.000 0.000 1 M CB 0.000 32.604 32.600 0.007 0.000 0.000 2 Q N 0.506 120.324 119.800 0.029 0.000 2.390 2 Q HA 0.304 4.678 4.340 0.056 0.000 0.249 2 Q C -1.810 174.239 176.000 0.082 0.000 0.996 2 Q CA 0.237 56.075 55.803 0.059 0.000 0.899 2 Q CB 0.320 29.099 28.738 0.067 0.000 1.216 2 Q HN 0.290 8.575 8.270 0.025 0.000 0.465 3 I N 1.316 121.942 120.570 0.092 0.000 2.865 3 I HA 0.259 4.508 4.170 0.132 0.000 0.302 3 I C -2.680 173.535 176.117 0.164 0.000 1.140 3 I CA -0.331 61.035 61.300 0.111 0.000 1.021 3 I CB 3.771 41.791 38.000 0.033 0.000 1.233 3 I HN -0.048 8.197 8.210 0.058 0.000 0.427 4 F N 6.039 125.960 119.950 -0.048 0.000 2.359 4 F HA 0.306 4.805 4.527 -0.045 0.000 0.369 4 F C -1.003 174.751 175.800 -0.077 0.000 1.084 4 F CA -1.160 56.808 58.000 -0.052 0.000 1.096 4 F CB 0.619 39.595 39.000 -0.040 0.000 1.335 4 F HN 0.455 8.901 8.300 0.243 0.000 0.457 5 V N 3.404 123.275 119.914 -0.072 0.000 2.716 5 V HA 0.246 4.329 4.120 -0.061 0.000 0.304 5 V C -1.182 174.840 176.094 -0.120 0.000 1.053 5 V CA -1.511 60.740 62.300 -0.082 0.000 0.984 5 V CB 1.703 33.479 31.823 -0.079 0.000 1.021 5 V HN -0.258 7.830 8.190 -0.170 0.000 0.467 6 K N 3.735 124.053 120.400 -0.136 0.000 2.244 6 K HA 0.368 4.617 4.320 -0.120 0.000 0.260 6 K C -0.743 175.806 176.600 -0.085 0.000 0.951 6 K CA -1.407 54.796 56.287 -0.139 0.000 0.826 6 K CB 1.904 34.255 32.500 -0.248 0.000 1.108 6 K HN 0.282 8.454 8.250 -0.130 0.000 0.433 7 T N 4.001 118.517 114.554 -0.065 0.000 2.910 7 T HA 0.287 4.613 4.350 -0.039 0.000 0.279 7 T C 1.061 175.746 174.700 -0.024 0.000 0.989 7 T CA -1.602 60.473 62.100 -0.042 0.000 0.968 7 T CB 2.057 70.900 68.868 -0.043 0.000 1.135 7 T HN 0.193 8.393 8.240 -0.068 0.000 0.562 8 L N -2.358 118.856 121.223 -0.015 0.000 2.275 8 L HA -0.008 4.333 4.340 0.002 0.000 0.215 8 L C -0.070 176.798 176.870 -0.003 0.000 1.119 8 L CA 2.375 57.212 54.840 -0.004 0.000 0.790 8 L CB 0.089 42.147 42.059 -0.002 0.000 0.919 8 L HN 0.253 8.472 8.230 -0.017 0.000 0.443 9 T N -3.752 110.796 114.554 -0.010 0.000 3.243 9 T HA 0.105 4.454 4.350 -0.002 0.000 0.264 9 T C 0.821 175.515 174.700 -0.009 0.000 1.000 9 T CA -1.618 60.478 62.100 -0.007 0.000 0.901 9 T CB -0.469 68.393 68.868 -0.011 0.000 1.083 9 T HN -0.674 7.519 8.240 -0.016 0.038 0.559 10 G N 1.760 110.555 108.800 -0.009 0.000 2.361 10 G HA2 -0.494 3.459 3.960 -0.011 0.000 0.294 10 G HA3 -0.494 3.469 3.960 0.006 0.000 0.294 10 G C -0.277 174.611 174.900 -0.020 0.000 1.004 10 G CA 1.192 46.287 45.100 -0.007 0.000 0.870 10 G HN -0.491 7.640 8.290 -0.008 0.155 0.510 11 K N -0.380 119.998 120.400 -0.036 0.000 2.185 11 K HA 0.114 4.409 4.320 -0.042 0.000 0.271 11 K C -0.681 175.866 176.600 -0.088 0.000 1.013 11 K CA -0.185 56.071 56.287 -0.052 0.000 0.943 11 K CB 1.834 34.304 32.500 -0.050 0.000 0.998 11 K HN -0.342 7.862 8.250 -0.036 0.024 0.468 12 T N 2.568 117.053 114.554 -0.113 0.000 2.753 12 T HA 0.197 4.401 4.350 -0.243 0.000 0.297 12 T C 0.152 174.719 174.700 -0.222 0.000 0.981 12 T CA -1.235 60.738 62.100 -0.212 0.000 0.956 12 T CB -0.079 68.647 68.868 -0.237 0.000 0.936 12 T HN 0.017 8.204 8.240 -0.088 0.000 0.463 13 I N 3.516 123.945 120.570 -0.234 0.000 3.108 13 I HA 0.576 4.649 4.170 -0.162 0.000 0.312 13 I C -1.495 174.497 176.117 -0.208 0.000 1.095 13 I CA -2.089 59.102 61.300 -0.182 0.000 1.000 13 I CB 3.192 41.121 38.000 -0.119 0.000 1.229 13 I HN -0.217 7.845 8.210 -0.247 0.000 0.454 14 T N -0.950 113.517 114.554 -0.144 0.000 2.929 14 T HA 0.339 4.603 4.350 -0.145 0.000 0.284 14 T C -0.557 174.097 174.700 -0.076 0.000 1.014 14 T CA -1.287 60.744 62.100 -0.116 0.000 1.051 14 T CB 1.580 70.397 68.868 -0.085 0.000 1.028 14 T HN -0.165 8.005 8.240 -0.116 0.000 0.485 15 L N 1.149 122.339 121.223 -0.056 0.000 2.422 15 L HA 0.333 4.649 4.340 -0.039 0.000 0.264 15 L C -1.383 175.473 176.870 -0.024 0.000 0.984 15 L CA -0.845 53.972 54.840 -0.038 0.000 0.819 15 L CB 4.344 46.380 42.059 -0.038 0.000 1.330 15 L HN 0.252 8.452 8.230 -0.051 0.000 0.410 16 E N 2.756 122.944 120.200 -0.020 0.000 2.191 16 E HA 0.167 4.605 4.350 -0.010 -0.094 0.278 16 E C -1.772 174.822 176.600 -0.011 0.000 0.972 16 E CA -1.018 55.374 56.400 -0.013 0.000 0.804 16 E CB 1.471 31.164 29.700 -0.012 0.000 1.110 16 E HN 0.032 8.379 8.360 -0.022 0.000 0.394 17 V N 3.172 123.082 119.914 -0.006 0.000 2.760 17 V HA 0.258 4.514 4.120 -0.007 -0.140 0.309 17 V C -0.946 175.146 176.094 -0.002 0.000 1.077 17 V CA -1.773 60.524 62.300 -0.005 0.000 0.910 17 V CB 3.335 35.155 31.823 -0.004 0.000 1.008 17 V HN 0.103 8.291 8.190 -0.004 0.000 0.424 18 E N 4.519 124.718 120.200 -0.002 0.000 2.239 18 E HA 0.420 4.770 4.350 0.001 0.000 0.261 18 E C -1.188 175.414 176.600 0.003 0.000 1.016 18 E CA -3.048 53.352 56.400 0.000 0.000 0.882 18 E CB -0.169 29.531 29.700 -0.001 0.000 1.190 18 E HN 0.067 8.583 8.360 -0.003 -0.158 0.415 19 P HA -0.192 4.233 4.420 0.009 0.000 0.213 19 P C 0.173 177.478 177.300 0.008 0.000 1.170 19 P CA 2.269 65.373 63.100 0.007 0.000 0.902 19 P CB 0.094 31.798 31.700 0.006 0.000 0.789 20 S N -3.713 111.991 115.700 0.006 0.000 2.667 20 S HA -0.113 4.363 4.470 0.009 0.000 0.251 20 S C -0.966 173.635 174.600 0.003 0.000 1.075 20 S CA -0.910 57.294 58.200 0.006 0.000 1.130 20 S CB -0.574 62.629 63.200 0.005 0.000 0.795 20 S HN -0.093 8.219 8.310 0.005 0.000 0.462 21 D N 2.743 123.144 120.400 0.002 0.000 2.338 21 D HA -0.007 4.631 4.640 -0.004 0.000 0.255 21 D C -0.885 175.412 176.300 -0.006 0.000 1.237 21 D CA -0.063 53.936 54.000 -0.003 0.000 0.883 21 D CB 0.812 41.610 40.800 -0.004 0.000 1.087 21 D HN -0.692 7.582 8.370 0.004 0.099 0.485 22 T N 1.698 116.247 114.554 -0.008 0.000 2.899 22 T HA 0.082 4.424 4.350 -0.013 0.000 0.284 22 T C 0.636 175.323 174.700 -0.021 0.000 1.004 22 T CA -1.170 60.922 62.100 -0.013 0.000 1.043 22 T CB 2.072 70.933 68.868 -0.011 0.000 1.013 22 T HN -0.216 8.019 8.240 -0.007 0.000 0.518 23 I N 2.533 123.084 120.570 -0.031 0.000 2.335 23 I HA -0.410 3.736 4.170 -0.039 0.000 0.251 23 I C 0.595 176.695 176.117 -0.028 0.000 1.129 23 I CA 1.793 63.070 61.300 -0.038 0.000 1.402 23 I CB 0.291 38.257 38.000 -0.057 0.000 1.069 23 I HN 0.548 8.629 8.210 -0.034 0.109 0.424 24 E N -3.067 117.120 120.200 -0.023 0.000 2.076 24 E HA -0.282 4.057 4.350 -0.018 0.000 0.190 24 E C 2.406 178.997 176.600 -0.015 0.000 0.979 24 E CA 2.590 58.980 56.400 -0.018 0.000 0.807 24 E CB -0.272 29.419 29.700 -0.014 0.000 0.761 24 E HN 0.062 8.388 8.360 -0.022 0.020 0.454 25 N N 0.748 119.440 118.700 -0.014 0.000 2.223 25 N HA -0.249 4.485 4.740 -0.010 0.000 0.185 25 N C 2.434 177.936 175.510 -0.013 0.000 1.016 25 N CA 2.943 55.986 53.050 -0.011 0.000 0.863 25 N CB 0.347 38.829 38.487 -0.009 0.000 0.983 25 N HN -0.301 7.997 8.380 -0.014 0.073 0.429 26 V N 0.235 120.140 119.914 -0.015 0.000 2.913 26 V HA -0.234 3.877 4.120 -0.015 0.000 0.260 26 V C 0.122 176.206 176.094 -0.017 0.000 1.098 26 V CA 0.755 63.045 62.300 -0.016 0.000 1.121 26 V CB -0.167 31.645 31.823 -0.019 0.000 0.714 26 V HN 0.063 8.228 8.190 -0.017 0.015 0.487 27 K N 0.070 120.461 120.400 -0.016 0.000 2.152 27 K HA -0.375 3.936 4.320 -0.016 0.000 0.206 27 K C 1.530 178.121 176.600 -0.014 0.000 1.048 27 K CA 3.163 59.441 56.287 -0.015 0.000 0.933 27 K CB -0.474 32.018 32.500 -0.014 0.000 0.721 27 K HN -0.501 7.563 8.250 -0.016 0.177 0.447 28 A N -2.669 120.143 122.820 -0.013 0.000 1.930 28 A HA -0.158 4.155 4.320 -0.012 0.000 0.217 28 A C 1.987 179.562 177.584 -0.015 0.000 1.175 28 A CA 2.796 54.826 52.037 -0.013 0.000 0.627 28 A CB -0.578 18.415 19.000 -0.011 0.000 0.815 28 A HN -0.547 7.575 8.150 -0.013 0.020 0.443 29 K N -1.120 119.270 120.400 -0.016 0.000 2.057 29 K HA -0.266 4.043 4.320 -0.018 0.000 0.207 29 K C 2.613 179.200 176.600 -0.022 0.000 1.049 29 K CA 2.842 59.118 56.287 -0.019 0.000 0.931 29 K CB -0.151 32.337 32.500 -0.019 0.000 0.714 29 K HN -0.616 7.524 8.250 -0.015 0.101 0.440 30 I N 0.543 121.100 120.570 -0.021 0.000 2.361 30 I HA -0.446 3.708 4.170 -0.027 0.000 0.251 30 I C 0.883 176.987 176.117 -0.021 0.000 1.133 30 I CA 2.873 64.159 61.300 -0.023 0.000 1.413 30 I CB 0.121 38.108 38.000 -0.021 0.000 1.073 30 I HN -0.487 7.711 8.210 -0.020 0.000 0.424 31 Q N -0.456 119.333 119.800 -0.018 0.000 2.291 31 Q HA -0.354 3.977 4.340 -0.016 0.000 0.205 31 Q C 2.094 178.083 176.000 -0.018 0.000 0.970 31 Q CA 2.964 58.757 55.803 -0.016 0.000 0.876 31 Q CB -0.420 28.310 28.738 -0.014 0.000 0.935 31 Q HN -0.379 7.761 8.270 -0.017 0.119 0.455 32 D N -0.830 119.558 120.400 -0.020 0.000 2.271 32 D HA -0.239 4.390 4.640 -0.018 0.000 0.207 32 D C 1.108 177.394 176.300 -0.023 0.000 0.983 32 D CA 2.454 56.441 54.000 -0.021 0.000 0.878 32 D CB 0.082 40.867 40.800 -0.023 0.000 0.920 32 D HN -0.431 7.763 8.370 -0.020 0.163 0.479 33 K N -1.868 118.517 120.400 -0.025 0.000 1.974 33 K HA -0.129 4.174 4.320 -0.028 0.000 0.211 33 K C 0.555 177.142 176.600 -0.021 0.000 1.039 33 K CA 1.960 58.231 56.287 -0.026 0.000 0.947 33 K CB 0.977 33.460 32.500 -0.029 0.000 0.735 33 K HN -0.547 7.648 8.250 -0.025 0.041 0.441 34 E N -3.410 116.779 120.200 -0.018 0.000 3.850 34 E HA 0.072 4.413 4.350 -0.014 0.000 0.168 34 E C -0.904 175.688 176.600 -0.013 0.000 1.035 34 E CA -0.530 55.861 56.400 -0.015 0.000 1.528 34 E CB -0.999 28.692 29.700 -0.015 0.000 1.154 34 E HN -0.058 8.290 8.360 -0.019 0.000 0.383 35 G N 1.096 109.888 108.800 -0.013 0.000 2.330 35 G HA2 -0.424 3.640 3.960 -0.012 0.000 0.239 35 G HA3 -0.424 3.530 3.960 -0.010 0.000 0.239 35 G C -0.157 174.737 174.900 -0.011 0.000 0.818 35 G CA 1.075 46.168 45.100 -0.011 0.000 1.189 35 G HN -0.495 7.787 8.290 -0.014 0.000 0.337 36 I N 3.932 124.495 120.570 -0.011 0.000 2.421 36 I HA -0.075 4.089 4.170 -0.010 0.000 0.291 36 I C -0.751 175.361 176.117 -0.008 0.000 1.089 36 I CA -2.419 58.875 61.300 -0.010 0.000 1.354 36 I CB 0.028 38.021 38.000 -0.011 0.000 1.413 36 I HN -0.022 8.181 8.210 -0.013 0.000 0.513 37 P HA 0.037 4.454 4.420 -0.005 0.000 0.215 37 P C -1.558 175.740 177.300 -0.004 0.000 1.157 37 P CA 0.353 63.451 63.100 -0.005 0.000 0.868 37 P CB -0.978 30.720 31.700 -0.004 0.000 0.788 38 P HA -0.106 4.314 4.420 0.000 0.000 0.242 38 P C -0.012 177.287 177.300 -0.002 0.000 1.116 38 P CA 0.418 63.518 63.100 -0.001 0.000 0.954 38 P CB -0.178 31.522 31.700 0.000 0.000 0.908 39 D N 1.925 122.324 120.400 -0.002 0.000 2.264 39 D HA -0.336 4.301 4.640 -0.004 0.000 0.208 39 D C 0.340 176.639 176.300 -0.002 0.000 0.966 39 D CA 1.703 55.701 54.000 -0.003 0.000 0.864 39 D CB -0.275 40.523 40.800 -0.003 0.000 0.933 39 D HN 0.055 8.424 8.370 -0.001 0.000 0.499 40 Q N -2.784 117.017 119.800 0.001 0.000 2.242 40 Q HA -0.012 4.329 4.340 0.001 0.000 0.246 40 Q C -0.807 175.197 176.000 0.006 0.000 0.883 40 Q CA -1.329 54.476 55.803 0.003 0.000 0.984 40 Q CB -1.141 27.600 28.738 0.005 0.000 1.096 40 Q HN -0.310 7.920 8.270 0.001 0.040 0.452 41 Q N 1.004 120.806 119.800 0.003 0.000 2.322 41 Q HA -0.004 4.342 4.340 0.011 0.000 0.256 41 Q C -1.714 174.290 176.000 0.006 0.000 0.960 41 Q CA -0.163 55.644 55.803 0.006 0.000 0.934 41 Q CB 0.782 29.521 28.738 0.002 0.000 1.200 41 Q HN -0.704 7.477 8.270 0.000 0.089 0.435 42 R N 1.565 122.074 120.500 0.016 0.000 2.846 42 R HA 0.421 4.766 4.340 0.009 0.000 0.263 42 R C -2.265 174.061 176.300 0.042 0.000 1.080 42 R CA -2.158 53.953 56.100 0.019 0.000 0.961 42 R CB 2.808 33.116 30.300 0.013 0.000 1.231 42 R HN -0.066 8.217 8.270 0.022 0.000 0.465 43 L N -4.394 116.862 121.223 0.056 0.000 2.360 43 L HA 0.732 5.268 4.340 0.109 -0.131 0.271 43 L C -0.084 176.874 176.870 0.148 0.000 1.057 43 L CA -0.584 54.320 54.840 0.107 0.000 0.803 43 L CB 1.774 43.897 42.059 0.107 0.000 1.207 43 L HN 0.078 8.331 8.230 0.038 0.000 0.445 44 I N 2.160 122.852 120.570 0.204 0.000 2.318 44 I HA 0.156 4.408 4.170 0.137 0.000 0.285 44 I C -1.823 174.452 176.117 0.263 0.000 1.127 44 I CA -0.302 61.107 61.300 0.183 0.000 1.243 44 I CB 0.029 38.107 38.000 0.130 0.000 1.498 44 I HN 0.572 8.815 8.210 0.237 0.110 0.535 45 F N 7.615 127.628 119.950 0.104 0.000 2.689 45 F HA 0.090 4.669 4.527 0.085 0.000 0.332 45 F C -1.018 174.890 175.800 0.181 0.000 1.209 45 F CA 0.148 58.218 58.000 0.118 0.000 1.028 45 F CB 2.714 41.789 39.000 0.125 0.000 1.291 45 F HN -0.749 7.728 8.300 0.295 0.000 0.500 46 A N 4.950 127.812 122.820 0.070 0.000 2.832 46 A HA -0.273 4.032 4.320 -0.025 0.000 0.280 46 A C 0.077 177.827 177.584 0.276 0.000 1.464 46 A CA 0.101 52.210 52.037 0.121 0.000 0.804 46 A CB -1.468 17.590 19.000 0.098 0.000 1.020 46 A HN 0.460 8.474 8.150 -0.227 0.000 0.563 47 G N -3.874 105.037 108.800 0.185 0.000 2.352 47 G HA2 -0.329 3.698 3.960 0.111 0.000 0.283 47 G HA3 -0.329 3.710 3.960 0.132 0.000 0.283 47 G C -1.268 173.763 174.900 0.219 0.000 0.946 47 G CA 0.298 45.498 45.100 0.165 0.000 1.317 47 G HN 0.099 8.434 8.290 0.110 0.021 0.478 48 K N 0.541 121.028 120.400 0.145 0.000 2.235 48 K HA 0.108 4.304 4.320 -0.207 0.000 0.266 48 K C -0.805 175.749 176.600 -0.077 0.000 0.980 48 K CA -0.914 55.309 56.287 -0.106 0.000 0.849 48 K CB 1.734 34.059 32.500 -0.293 0.000 1.098 48 K HN -0.359 7.989 8.250 0.164 0.000 0.445 49 Q N 5.094 124.833 119.800 -0.102 0.000 2.279 49 Q HA 0.050 4.373 4.340 -0.028 0.000 0.256 49 Q C -0.565 175.392 176.000 -0.072 0.000 0.937 49 Q CA -0.612 55.157 55.803 -0.057 0.000 0.933 49 Q CB 0.669 29.385 28.738 -0.037 0.000 1.189 49 Q HN 0.345 8.530 8.270 -0.142 0.000 0.417 50 L N 5.550 126.746 121.223 -0.044 0.000 2.313 50 L HA -0.088 4.217 4.340 -0.057 0.000 0.214 50 L C 0.648 177.498 176.870 -0.034 0.000 1.119 50 L CA 1.615 56.430 54.840 -0.041 0.000 0.809 50 L CB 0.506 42.551 42.059 -0.023 0.000 0.933 50 L HN 0.610 8.824 8.230 -0.026 0.000 0.449 51 E N -2.857 117.327 120.200 -0.026 0.000 2.112 51 E HA -0.162 4.177 4.350 -0.018 0.000 0.190 51 E C 0.622 177.209 176.600 -0.023 0.000 0.979 51 E CA 1.175 57.563 56.400 -0.020 0.000 0.814 51 E CB 0.251 29.943 29.700 -0.013 0.000 0.762 51 E HN -0.685 7.773 8.360 -0.024 -0.112 0.460 52 D N -1.907 118.475 120.400 -0.029 0.000 2.151 52 D HA -0.159 4.469 4.640 -0.019 0.000 0.235 52 D C 0.004 176.286 176.300 -0.030 0.000 1.365 52 D CA 1.698 55.681 54.000 -0.029 0.000 0.925 52 D CB 0.873 41.650 40.800 -0.038 0.000 1.316 52 D HN -0.739 7.724 8.370 -0.033 -0.113 0.531 53 G N -3.749 105.035 108.800 -0.026 0.000 4.433 53 G HA2 0.100 4.046 3.960 -0.023 0.000 0.304 53 G HA3 0.100 4.051 3.960 -0.015 0.000 0.304 53 G C -1.081 173.804 174.900 -0.025 0.000 1.254 53 G CA -0.401 44.686 45.100 -0.022 0.000 0.999 53 G HN 0.023 8.300 8.290 -0.023 0.000 0.576 54 R N -0.476 119.998 120.500 -0.044 0.000 2.573 54 R HA 0.250 4.577 4.340 -0.021 0.000 0.272 54 R C -1.077 175.194 176.300 -0.049 0.000 1.009 54 R CA -1.364 54.707 56.100 -0.048 0.000 1.059 54 R CB 1.923 32.170 30.300 -0.088 0.000 1.112 54 R HN -0.409 7.764 8.270 -0.058 0.062 0.517 55 T N 0.196 114.736 114.554 -0.024 0.000 2.934 55 T HA 0.244 4.580 4.350 -0.022 0.000 0.283 55 T C 0.527 175.223 174.700 -0.007 0.000 1.005 55 T CA -0.997 61.096 62.100 -0.013 0.000 1.041 55 T CB 1.419 70.291 68.868 0.006 0.000 1.042 55 T HN 0.129 8.536 8.240 -0.005 -0.171 0.505 56 L N 4.175 125.398 121.223 -0.001 0.000 2.083 56 L HA -0.252 4.093 4.340 0.009 0.000 0.209 56 L C 1.362 178.273 176.870 0.068 0.000 1.083 56 L CA 3.554 58.408 54.840 0.022 0.000 0.752 56 L CB -0.098 41.968 42.059 0.013 0.000 0.899 56 L HN 0.160 8.387 8.230 -0.005 0.000 0.433 57 S N -1.371 114.361 115.700 0.052 0.000 2.370 57 S HA -0.399 4.104 4.470 0.056 0.000 0.226 57 S C 1.563 176.217 174.600 0.090 0.000 1.033 57 S CA 3.632 61.868 58.200 0.059 0.000 1.011 57 S CB -0.459 62.764 63.200 0.039 0.000 0.852 57 S HN -0.408 7.909 8.310 0.034 0.013 0.457 58 D N 0.864 121.327 120.400 0.105 0.000 2.221 58 D HA -0.229 4.472 4.640 0.102 0.000 0.204 58 D C 0.815 177.264 176.300 0.248 0.000 0.982 58 D CA 2.444 56.531 54.000 0.145 0.000 0.857 58 D CB -0.704 40.179 40.800 0.138 0.000 0.934 58 D HN -0.267 8.151 8.370 0.080 0.000 0.475 59 Y N -1.818 118.498 120.300 0.026 0.000 2.493 59 Y HA 0.022 4.597 4.550 0.042 0.000 0.275 59 Y C -1.327 174.596 175.900 0.038 0.000 1.183 59 Y CA -0.234 57.889 58.100 0.039 0.000 1.258 59 Y CB -0.016 38.474 38.460 0.049 0.000 1.108 59 Y HN -0.785 7.520 8.280 0.288 0.148 0.521 60 N N -4.530 114.242 118.700 0.120 0.000 2.693 60 N HA -0.399 4.372 4.740 0.053 0.000 0.249 60 N C -1.077 174.472 175.510 0.064 0.000 1.119 60 N CA 1.345 54.432 53.050 0.063 0.000 0.717 60 N CB -1.831 36.671 38.487 0.025 0.000 1.071 60 N HN 0.033 8.295 8.380 0.126 0.194 0.555 61 I N 0.278 120.901 120.570 0.090 0.000 2.278 61 I HA -0.020 4.165 4.170 0.026 0.000 0.296 61 I C -0.744 175.386 176.117 0.022 0.000 1.121 61 I CA -0.932 60.398 61.300 0.051 0.000 1.267 61 I CB -1.577 36.463 38.000 0.067 0.000 1.447 61 I HN -0.810 7.446 8.210 0.125 0.030 0.509 62 Q N 8.515 128.320 119.800 0.007 0.000 2.169 62 Q HA 0.252 4.598 4.340 0.009 0.000 0.234 62 Q C -0.915 175.082 176.000 -0.005 0.000 0.980 62 Q CA -1.614 54.192 55.803 0.004 0.000 0.941 62 Q CB 1.440 30.181 28.738 0.005 0.000 1.199 62 Q HN -0.303 7.969 8.270 0.003 0.000 0.496 63 K N -2.534 117.866 120.400 0.001 0.000 2.455 63 K HA -0.269 4.054 4.320 0.005 0.000 0.269 63 K C 0.710 177.310 176.600 -0.001 0.000 0.972 63 K CA 1.743 58.032 56.287 0.004 0.000 0.938 63 K CB -0.123 32.383 32.500 0.009 0.000 0.931 63 K HN 0.105 8.358 8.250 0.004 0.000 0.507 64 E N -2.698 117.508 120.200 0.011 0.000 2.971 64 E HA -0.395 4.021 4.350 0.029 -0.048 0.278 64 E C -1.066 175.515 176.600 -0.032 0.000 1.009 64 E CA 1.452 57.853 56.400 0.002 0.000 0.862 64 E CB -1.497 28.198 29.700 -0.008 0.000 1.436 64 E HN 0.690 9.066 8.360 0.026 0.000 0.434 65 S N -3.339 112.334 115.700 -0.045 0.000 2.641 65 S HA -0.028 4.380 4.470 -0.104 0.000 0.261 65 S C 0.051 174.559 174.600 -0.153 0.000 1.257 65 S CA 1.026 59.160 58.200 -0.110 0.000 0.983 65 S CB 0.934 64.057 63.200 -0.128 0.000 0.990 65 S HN -0.501 7.753 8.310 -0.027 0.039 0.572 66 T N 3.484 117.845 114.554 -0.322 0.000 3.262 66 T HA 0.101 4.379 4.350 -0.120 0.000 0.374 66 T C -1.591 172.816 174.700 -0.488 0.000 1.504 66 T CA -0.203 61.703 62.100 -0.323 0.000 1.158 66 T CB -0.491 68.226 68.868 -0.253 0.000 1.157 66 T HN 0.125 8.100 8.240 -0.442 0.000 0.644 67 L N 6.210 127.321 121.223 -0.187 0.000 2.255 67 L HA 0.123 4.377 4.340 -0.144 0.000 0.289 67 L C -2.197 174.710 176.870 0.062 0.000 1.046 67 L CA -0.586 54.204 54.840 -0.084 0.000 0.816 67 L CB 1.516 43.542 42.059 -0.056 0.000 1.197 67 L HN -0.170 8.002 8.230 -0.097 0.000 0.427 68 H N 6.007 125.136 119.070 0.098 0.000 2.476 68 H HA 0.273 4.885 4.556 0.093 0.000 0.328 68 H C -1.186 174.202 175.328 0.101 0.000 1.073 68 H CA -0.514 55.606 56.048 0.119 0.000 1.229 68 H CB 2.136 31.999 29.762 0.169 0.000 1.432 68 H HN 0.287 8.768 8.280 0.335 0.000 0.477 69 L N 3.081 124.332 121.223 0.045 0.000 2.448 69 L HA 0.376 4.909 4.340 0.081 -0.144 0.258 69 L C -0.220 176.704 176.870 0.091 0.000 1.104 69 L CA -1.039 53.836 54.840 0.057 0.000 0.800 69 L CB 1.905 43.963 42.059 -0.001 0.000 1.241 69 L HN 0.347 8.505 8.230 -0.120 0.000 0.472 70 V N -0.332 119.622 119.914 0.067 0.000 2.532 70 V HA 0.071 4.246 4.120 0.092 0.000 0.295 70 V C -0.553 175.566 176.094 0.043 0.000 1.041 70 V CA -0.947 61.393 62.300 0.066 0.000 0.926 70 V CB 1.213 33.068 31.823 0.054 0.000 0.992 70 V HN -0.284 7.936 8.190 0.049 0.000 0.457 71 L N 3.692 124.943 121.223 0.045 0.000 2.367 71 L HA 0.030 4.384 4.340 0.022 0.000 0.275 71 L C 0.503 177.386 176.870 0.022 0.000 1.129 71 L CA 0.045 54.903 54.840 0.030 0.000 0.839 71 L CB 0.256 42.335 42.059 0.034 0.000 1.133 71 L HN 0.187 8.452 8.230 0.058 0.000 0.453 72 R N 5.856 126.365 120.500 0.014 0.000 4.518 72 R HA -0.011 4.337 4.340 0.013 0.000 0.243 72 R C -1.083 175.223 176.300 0.010 0.000 1.720 72 R CA -0.206 55.901 56.100 0.011 0.000 1.526 72 R CB -2.047 28.257 30.300 0.007 0.000 1.425 72 R HN 0.486 8.763 8.270 0.011 0.000 0.787 73 L N -0.454 120.777 121.223 0.012 0.000 2.102 73 L HA -0.087 4.258 4.340 0.009 0.000 0.202 73 L C 0.191 177.066 176.870 0.009 0.000 1.076 73 L CA 1.088 55.934 54.840 0.011 0.000 0.761 73 L CB 0.712 42.779 42.059 0.013 0.000 0.921 73 L HN -0.476 7.689 8.230 0.016 0.074 0.444 74 R N 0.080 120.587 120.500 0.010 0.000 2.202 74 R HA 0.058 4.403 4.340 0.007 0.000 0.334 74 R C 0.772 177.076 176.300 0.007 0.000 1.036 74 R CA -0.628 55.477 56.100 0.008 0.000 0.878 74 R CB 0.172 30.478 30.300 0.009 0.000 1.067 74 R HN -0.132 8.145 8.270 0.012 0.000 0.457 75 G N 2.030 110.834 108.800 0.006 0.000 2.396 75 G HA2 -0.071 3.892 3.960 0.005 0.000 0.214 75 G HA3 -0.071 3.892 3.960 0.004 0.000 0.214 75 G C -1.169 173.734 174.900 0.005 0.000 1.166 75 G CA 0.201 45.304 45.100 0.005 0.000 0.793 75 G HN 0.415 8.708 8.290 0.005 0.000 0.533 76 G N 0.000 108.803 108.800 0.005 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 76 G CA 0.000 45.103 45.100 0.004 0.000 0.502 76 G HN 0.000 8.293 8.290 0.005 0.000 0.925