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 1s6u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEVVLKMKVE GMTCHSCTST IEGKIGKLQG VQRIKVSLDN QEATIVYQPH DATA SEQUENCE LISVEEMKKQ IEAMGFPAFV KKIEGR 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 3.952 3.960 -0.013 0.000 0.000 1 G C 0.000 174.890 174.900 -0.017 0.000 0.000 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.000 2 E N -0.263 119.922 120.200 -0.026 0.000 2.622 2 E HA 0.004 4.328 4.350 -0.043 0.000 0.255 2 E C -1.182 175.353 176.600 -0.109 0.000 1.313 2 E CA -0.474 55.894 56.400 -0.054 0.000 1.011 2 E CB 1.073 30.753 29.700 -0.035 0.000 1.173 2 E HN -0.041 8.309 8.360 -0.018 0.000 0.601 3 V N -0.218 119.567 119.914 -0.215 0.000 2.656 3 V HA 0.238 4.259 4.120 -0.166 0.000 0.307 3 V C -1.657 174.260 176.094 -0.294 0.000 1.051 3 V CA -1.008 61.133 62.300 -0.267 0.000 0.893 3 V CB 2.871 34.480 31.823 -0.356 0.000 0.999 3 V HN 0.577 8.601 8.190 -0.275 0.000 0.426 4 V N 6.477 126.291 119.914 -0.167 0.000 2.498 4 V HA 0.221 4.436 4.120 -0.085 -0.147 0.279 4 V C -1.469 174.573 176.094 -0.087 0.000 1.048 4 V CA -0.664 61.576 62.300 -0.100 0.000 0.967 4 V CB 1.190 32.983 31.823 -0.050 0.000 0.988 4 V HN 0.354 8.464 8.190 -0.133 0.000 0.473 5 L N 7.524 128.730 121.223 -0.027 0.000 2.329 5 L HA 0.792 5.384 4.340 0.018 -0.242 0.279 5 L C -1.309 175.589 176.870 0.046 0.000 1.014 5 L CA -2.479 52.382 54.840 0.034 0.000 0.814 5 L CB 2.270 44.405 42.059 0.127 0.000 1.257 5 L HN 0.964 9.088 8.230 -0.001 0.106 0.424 6 K N 4.873 125.299 120.400 0.044 0.000 2.307 6 K HA 0.548 5.056 4.320 0.042 -0.163 0.263 6 K C -1.410 175.230 176.600 0.067 0.000 0.973 6 K CA -1.219 55.095 56.287 0.045 0.000 0.846 6 K CB 2.252 34.769 32.500 0.029 0.000 1.100 6 K HN 0.095 8.370 8.250 0.043 0.000 0.438 7 M N 5.108 124.753 119.600 0.075 0.000 2.190 7 M HA 0.597 5.302 4.480 0.128 -0.148 0.312 7 M C -0.978 175.385 176.300 0.105 0.000 0.990 7 M CA -1.508 53.854 55.300 0.103 0.000 0.927 7 M CB 2.302 34.957 32.600 0.093 0.000 1.571 7 M HN 0.918 9.245 8.290 0.062 0.000 0.427 8 K N 5.396 125.884 120.400 0.148 0.000 2.368 8 K HA 0.057 4.521 4.320 0.084 -0.094 0.282 8 K C -0.250 176.452 176.600 0.170 0.000 1.035 8 K CA 0.968 57.337 56.287 0.137 0.000 0.973 8 K CB 0.064 32.642 32.500 0.129 0.000 0.957 8 K HN -0.026 8.254 8.250 0.199 0.089 0.474 9 V N -0.481 119.499 119.914 0.110 0.000 2.815 9 V HA 0.910 5.291 4.120 0.132 -0.181 0.314 9 V C -0.416 175.739 176.094 0.101 0.000 1.064 9 V CA -3.038 59.323 62.300 0.103 0.000 0.952 9 V CB 2.837 34.686 31.823 0.042 0.000 1.020 9 V HN 0.201 8.319 8.190 0.075 0.117 0.439 10 E N 0.639 120.914 120.200 0.124 0.000 2.221 10 E HA 0.252 4.775 4.350 0.087 -0.122 0.268 10 E C 0.956 177.625 176.600 0.116 0.000 0.933 10 E CA -2.106 54.361 56.400 0.112 0.000 0.809 10 E CB 2.060 31.840 29.700 0.133 0.000 1.190 10 E HN -0.549 7.898 8.360 0.144 0.000 0.406 11 G N 2.786 111.637 108.800 0.086 0.000 2.458 11 G HA2 -0.480 3.526 3.960 0.076 0.000 0.237 11 G HA3 -0.480 3.579 3.960 0.164 0.000 0.237 11 G C 0.075 174.999 174.900 0.040 0.000 1.113 11 G CA 1.274 46.434 45.100 0.099 0.000 0.655 11 G HN 0.858 9.458 8.290 0.063 -0.272 0.513 12 M N 3.612 123.182 119.600 -0.051 0.000 2.922 12 M HA -0.288 4.025 4.480 -0.278 0.000 0.294 12 M C -1.628 174.594 176.300 -0.129 0.000 1.556 12 M CA 0.766 55.934 55.300 -0.220 0.000 1.568 12 M CB -1.450 30.913 32.600 -0.395 0.000 1.462 12 M HN -0.362 7.818 8.290 -0.008 0.106 0.489 13 T N 2.748 117.252 114.554 -0.083 0.000 3.416 13 T HA 0.115 4.422 4.350 -0.072 0.000 0.245 13 T C -1.442 173.227 174.700 -0.052 0.000 1.081 13 T CA 0.037 62.102 62.100 -0.058 0.000 1.190 13 T CB -0.465 68.389 68.868 -0.024 0.000 1.068 13 T HN -0.171 7.991 8.240 -0.058 0.043 0.580 14 C N -2.118 117.136 119.300 -0.076 0.000 3.321 14 C HA 0.386 4.830 4.460 -0.027 0.000 0.329 14 C C -0.004 174.958 174.990 -0.047 0.000 1.394 14 C CA -1.933 57.062 59.018 -0.038 0.000 1.291 14 C CB 3.279 31.018 27.740 -0.002 0.000 1.606 14 C HN -0.150 8.007 8.230 -0.121 0.000 0.463 15 H N 2.149 121.192 119.070 -0.046 0.000 2.502 15 H HA 0.070 4.595 4.556 -0.052 0.000 0.283 15 H C 1.759 177.059 175.328 -0.048 0.000 1.015 15 H CA 2.254 58.276 56.048 -0.044 0.000 1.298 15 H CB 0.341 30.086 29.762 -0.027 0.000 1.411 15 H HN 0.415 8.763 8.280 0.113 0.000 0.556 16 S N 1.683 117.450 115.700 0.112 0.000 2.335 16 S HA -0.366 4.141 4.470 0.062 0.000 0.216 16 S C 1.529 176.145 174.600 0.027 0.000 1.032 16 S CA 4.190 62.427 58.200 0.062 0.000 1.000 16 S CB 0.019 63.248 63.200 0.047 0.000 0.928 16 S HN -0.365 7.967 8.310 0.087 0.030 0.434 17 C N 0.790 120.059 119.300 -0.050 0.000 2.393 17 C HA -0.373 4.074 4.460 -0.023 0.000 0.276 17 C C 2.106 176.991 174.990 -0.176 0.000 1.215 17 C CA 3.769 62.677 59.018 -0.183 0.000 1.743 17 C CB -1.705 25.663 27.740 -0.619 0.000 2.044 17 C HN -0.289 7.908 8.230 -0.055 0.000 0.464 18 T N 0.277 114.732 114.554 -0.165 0.000 2.622 18 T HA -0.453 3.810 4.350 -0.144 0.000 0.266 18 T C 1.965 176.671 174.700 0.010 0.000 1.047 18 T CA 3.947 65.985 62.100 -0.104 0.000 1.159 18 T CB -0.721 68.065 68.868 -0.136 0.000 0.863 18 T HN -0.491 7.649 8.240 -0.167 0.000 0.422 19 S N 2.436 118.203 115.700 0.112 0.000 2.365 19 S HA -0.428 4.112 4.470 0.117 0.000 0.225 19 S C 2.102 176.732 174.600 0.050 0.000 1.039 19 S CA 3.114 61.380 58.200 0.109 0.000 1.033 19 S CB -0.458 62.800 63.200 0.096 0.000 0.887 19 S HN 0.088 8.393 8.310 0.178 0.112 0.447 20 T N 4.805 119.385 114.554 0.044 0.000 2.635 20 T HA -0.424 3.949 4.350 0.039 0.000 0.267 20 T C 1.806 176.535 174.700 0.049 0.000 1.040 20 T CA 5.438 67.567 62.100 0.048 0.000 1.156 20 T CB -0.277 68.634 68.868 0.071 0.000 0.863 20 T HN 0.320 8.479 8.240 0.045 0.108 0.430 21 I N 1.261 121.860 120.570 0.047 0.000 2.226 21 I HA -0.599 3.608 4.170 0.063 0.000 0.245 21 I C 1.298 177.435 176.117 0.034 0.000 1.100 21 I CA 4.483 65.812 61.300 0.048 0.000 1.374 21 I CB -0.158 37.865 38.000 0.040 0.000 1.057 21 I HN 0.180 8.407 8.210 0.028 0.000 0.413 22 E N 0.343 120.562 120.200 0.030 0.000 2.070 22 E HA -0.547 3.821 4.350 0.030 0.000 0.197 22 E C 2.751 179.368 176.600 0.028 0.000 1.004 22 E CA 3.611 60.030 56.400 0.032 0.000 0.805 22 E CB -0.349 29.377 29.700 0.042 0.000 0.744 22 E HN 0.527 8.731 8.360 0.028 0.173 0.451 23 G N -0.977 107.839 108.800 0.027 0.000 2.480 23 G HA2 -0.367 3.603 3.960 0.017 0.000 0.216 23 G HA3 -0.367 3.604 3.960 0.018 0.000 0.216 23 G C 1.192 176.103 174.900 0.018 0.000 1.200 23 G CA 1.896 47.008 45.100 0.020 0.000 0.782 23 G HN 0.415 8.616 8.290 0.030 0.106 0.554 24 K N 2.103 122.516 120.400 0.023 0.000 2.032 24 K HA -0.284 4.044 4.320 0.013 0.000 0.209 24 K C 2.592 179.199 176.600 0.011 0.000 1.048 24 K CA 2.772 59.070 56.287 0.018 0.000 0.927 24 K CB -0.119 32.397 32.500 0.027 0.000 0.712 24 K HN -0.089 8.179 8.250 0.029 0.000 0.441 25 I N -2.151 118.428 120.570 0.015 0.000 2.202 25 I HA -0.337 3.831 4.170 -0.002 0.000 0.242 25 I C 2.382 178.505 176.117 0.011 0.000 1.091 25 I CA 2.924 64.230 61.300 0.010 0.000 1.368 25 I CB -0.814 37.198 38.000 0.020 0.000 1.058 25 I HN 0.339 8.454 8.210 0.023 0.109 0.410 26 G N -0.109 108.702 108.800 0.017 0.000 2.503 26 G HA2 -0.399 3.574 3.960 0.022 0.000 0.221 26 G HA3 -0.399 3.612 3.960 0.018 -0.040 0.221 26 G C 0.627 175.533 174.900 0.009 0.000 1.131 26 G CA 1.874 46.984 45.100 0.017 0.000 0.756 26 G HN 0.224 8.416 8.290 0.020 0.110 0.572 27 K N -1.352 119.051 120.400 0.005 0.000 2.209 27 K HA -0.231 4.090 4.320 0.001 0.000 0.204 27 K C 0.523 177.119 176.600 -0.007 0.000 1.048 27 K CA 1.065 57.352 56.287 -0.000 0.000 0.940 27 K CB 0.274 32.774 32.500 -0.000 0.000 0.729 27 K HN -0.278 7.889 8.250 0.007 0.087 0.451 28 L N -0.507 120.709 121.223 -0.012 0.000 2.380 28 L HA -0.031 4.293 4.340 -0.027 0.000 0.273 28 L C 0.189 177.044 176.870 -0.025 0.000 1.138 28 L CA -0.292 54.533 54.840 -0.026 0.000 0.832 28 L CB 0.307 42.341 42.059 -0.041 0.000 1.124 28 L HN -0.395 7.671 8.230 -0.008 0.160 0.454 29 Q N 3.419 123.199 119.800 -0.033 0.000 2.489 29 Q HA -0.169 4.158 4.340 -0.021 0.000 0.231 29 Q C -0.311 175.660 176.000 -0.048 0.000 1.273 29 Q CA 0.717 56.499 55.803 -0.034 0.000 0.898 29 Q CB -1.518 27.197 28.738 -0.038 0.000 1.545 29 Q HN 0.363 8.611 8.270 -0.036 0.000 0.538 30 G N 1.551 110.338 108.800 -0.023 0.000 3.743 30 G HA2 -0.145 3.811 3.960 -0.006 0.000 0.220 30 G HA3 -0.145 3.793 3.960 -0.036 0.000 0.220 30 G C -1.828 173.111 174.900 0.065 0.000 0.914 30 G CA 0.221 45.318 45.100 -0.005 0.000 0.851 30 G HN 0.224 8.510 8.290 -0.007 0.000 0.573 31 V N 1.175 121.122 119.914 0.055 0.000 2.686 31 V HA -0.051 4.181 4.120 0.187 0.000 0.295 31 V C -1.253 174.886 176.094 0.075 0.000 1.057 31 V CA 0.527 62.888 62.300 0.101 0.000 1.012 31 V CB 0.094 31.959 31.823 0.071 0.000 1.006 31 V HN -0.749 7.453 8.190 0.020 0.000 0.477 32 Q N 4.402 124.251 119.800 0.081 0.000 2.404 32 Q HA 0.191 4.557 4.340 0.043 0.000 0.262 32 Q C -0.059 175.966 176.000 0.041 0.000 0.846 32 Q CA 0.521 56.355 55.803 0.052 0.000 0.978 32 Q CB 3.363 32.129 28.738 0.047 0.000 1.156 32 Q HN 0.654 8.989 8.270 0.107 0.000 0.548 33 R N -1.569 118.959 120.500 0.047 0.000 2.716 33 R HA 0.337 4.697 4.340 0.033 0.000 0.271 33 R C -2.675 173.652 176.300 0.046 0.000 1.028 33 R CA -0.169 55.953 56.100 0.037 0.000 0.883 33 R CB 4.415 34.730 30.300 0.024 0.000 1.250 33 R HN -0.052 8.256 8.270 0.064 0.000 0.465 34 I N -0.944 119.649 120.570 0.037 0.000 2.787 34 I HA 0.179 4.477 4.170 0.046 -0.100 0.294 34 I C -2.122 174.011 176.117 0.027 0.000 1.365 34 I CA -0.326 60.998 61.300 0.039 0.000 1.029 34 I CB 3.191 41.216 38.000 0.043 0.000 1.313 34 I HN 0.180 8.409 8.210 0.031 0.000 0.431 35 K N 7.807 128.220 120.400 0.022 0.000 2.814 35 K HA 0.375 4.814 4.320 0.011 -0.113 0.205 35 K C -1.515 175.085 176.600 -0.001 0.000 1.093 35 K CA -1.880 54.413 56.287 0.010 0.000 1.035 35 K CB 1.210 33.714 32.500 0.007 0.000 1.220 35 K HN 0.814 8.962 8.250 0.027 0.118 0.576 36 V N 4.997 124.906 119.914 -0.009 0.000 2.405 36 V HA -0.081 4.027 4.120 -0.021 0.000 0.264 36 V C -1.139 174.916 176.094 -0.064 0.000 1.048 36 V CA 0.514 62.796 62.300 -0.031 0.000 0.966 36 V CB -0.582 31.221 31.823 -0.034 0.000 1.015 36 V HN 0.846 9.503 8.190 -0.001 -0.468 0.477 37 S N 7.045 122.709 115.700 -0.061 0.000 2.681 37 S HA 0.144 4.554 4.470 -0.100 0.000 0.270 37 S C -0.384 174.155 174.600 -0.101 0.000 1.209 37 S CA -0.703 57.450 58.200 -0.080 0.000 0.988 37 S CB 1.155 64.325 63.200 -0.051 0.000 1.006 37 S HN 0.265 8.550 8.310 -0.041 0.000 0.558 38 L N -5.414 115.744 121.223 -0.109 0.000 2.688 38 L HA 0.605 4.988 4.340 -0.104 -0.106 0.216 38 L C 0.664 177.491 176.870 -0.072 0.000 1.036 38 L CA 0.854 55.629 54.840 -0.108 0.000 0.906 38 L CB 0.033 42.002 42.059 -0.150 0.000 1.501 38 L HN -0.005 8.162 8.230 -0.106 0.000 0.489 39 D N 3.665 124.025 120.400 -0.067 0.000 2.137 39 D HA -0.304 4.311 4.640 -0.041 0.000 0.189 39 D C 1.120 177.401 176.300 -0.032 0.000 0.998 39 D CA 3.267 57.240 54.000 -0.045 0.000 0.839 39 D CB -0.845 39.931 40.800 -0.041 0.000 0.962 39 D HN 0.286 8.607 8.370 -0.082 0.000 0.446 40 N N -1.665 117.017 118.700 -0.030 0.000 2.313 40 N HA 0.068 4.798 4.740 -0.016 0.000 0.207 40 N C -0.866 174.636 175.510 -0.014 0.000 1.141 40 N CA -0.447 52.591 53.050 -0.019 0.000 0.830 40 N CB -0.054 38.423 38.487 -0.017 0.000 1.008 40 N HN -0.064 8.295 8.380 -0.036 0.000 0.481 41 Q N -2.220 117.568 119.800 -0.020 0.000 2.413 41 Q HA -0.387 3.992 4.340 -0.032 -0.058 0.364 41 Q C -2.008 173.994 176.000 0.003 0.000 1.359 41 Q CA 1.191 56.987 55.803 -0.013 0.000 1.097 41 Q CB -1.181 27.558 28.738 0.001 0.000 1.286 41 Q HN -0.404 7.621 8.270 -0.030 0.228 0.358 42 E N -1.248 118.948 120.200 -0.007 0.000 2.366 42 E HA 0.614 5.102 4.350 0.029 -0.120 0.278 42 E C -2.728 173.871 176.600 -0.001 0.000 0.923 42 E CA -1.909 54.497 56.400 0.009 0.000 0.761 42 E CB 4.631 34.337 29.700 0.009 0.000 1.231 42 E HN -0.421 7.925 8.360 -0.024 0.000 0.443 43 A N 4.607 127.436 122.820 0.016 0.000 2.335 43 A HA 0.604 4.922 4.320 -0.003 0.000 0.304 43 A C -1.913 175.687 177.584 0.028 0.000 1.118 43 A CA -1.519 50.525 52.037 0.013 0.000 0.757 43 A CB 3.131 22.140 19.000 0.016 0.000 1.188 43 A HN 1.135 9.194 8.150 0.034 0.112 0.460 44 T N 7.331 121.898 114.554 0.022 0.000 2.767 44 T HA 0.689 5.230 4.350 0.032 -0.171 0.288 44 T C -0.731 173.996 174.700 0.045 0.000 0.963 44 T CA -0.109 62.008 62.100 0.029 0.000 1.019 44 T CB 0.979 69.856 68.868 0.016 0.000 0.923 44 T HN 0.712 8.840 8.240 0.012 0.119 0.468 45 I N 7.379 127.990 120.570 0.068 0.000 2.447 45 I HA 0.182 4.406 4.170 0.090 0.000 0.287 45 I C -2.422 173.765 176.117 0.116 0.000 1.023 45 I CA -1.555 59.811 61.300 0.109 0.000 1.083 45 I CB 2.217 40.308 38.000 0.153 0.000 1.245 45 I HN 1.038 9.287 8.210 0.065 0.000 0.434 46 V N 8.358 128.332 119.914 0.100 0.000 2.304 46 V HA 0.573 4.865 4.120 -0.033 -0.192 0.278 46 V C -1.330 174.826 176.094 0.102 0.000 1.018 46 V CA -1.349 60.976 62.300 0.040 0.000 0.814 46 V CB 0.214 32.046 31.823 0.014 0.000 1.021 46 V HN 0.803 8.965 8.190 0.098 0.087 0.440 47 Y N 4.713 125.020 120.300 0.013 0.000 2.634 47 Y HA 0.622 5.178 4.550 0.010 0.000 0.340 47 Y C -2.920 172.991 175.900 0.018 0.000 1.058 47 Y CA -3.427 54.680 58.100 0.012 0.000 1.081 47 Y CB 2.859 41.324 38.460 0.008 0.000 1.295 47 Y HN 0.968 9.080 8.280 -0.280 0.000 0.487 48 Q N 0.785 120.763 119.800 0.297 0.000 2.360 48 Q HA 0.558 4.939 4.340 0.068 0.000 0.254 48 Q C -1.895 174.282 176.000 0.296 0.000 0.975 48 Q CA -3.936 51.977 55.803 0.183 0.000 0.912 48 Q CB 1.926 30.751 28.738 0.145 0.000 1.212 48 Q HN 0.473 8.952 8.270 0.348 0.000 0.452 49 P HA 0.060 4.755 4.420 0.458 0.000 0.249 49 P C -1.523 175.935 177.300 0.263 0.000 1.737 49 P CA 0.716 63.969 63.100 0.255 0.000 1.128 49 P CB -1.001 30.759 31.700 0.100 0.000 1.942 50 H N 0.932 120.080 119.070 0.131 0.000 1.795 50 H HA -0.076 4.517 4.556 0.061 0.000 0.117 50 H C -0.725 174.638 175.328 0.058 0.000 1.132 50 H CA 0.319 56.411 56.048 0.074 0.000 0.513 50 H CB 1.040 30.836 29.762 0.055 0.000 0.352 50 H HN 0.346 8.739 8.280 0.256 0.041 0.221 51 L N 0.169 121.253 121.223 -0.232 0.000 2.102 51 L HA -0.074 3.968 4.340 -0.496 0.000 0.202 51 L C 0.484 177.262 176.870 -0.153 0.000 1.076 51 L CA 2.560 57.210 54.840 -0.316 0.000 0.761 51 L CB 1.357 43.277 42.059 -0.231 0.000 0.921 51 L HN -0.389 7.827 8.230 -0.025 0.000 0.444 52 I N -4.894 115.614 120.570 -0.103 0.000 3.145 52 I HA 0.251 4.314 4.170 -0.178 0.000 0.313 52 I C -2.156 173.749 176.117 -0.354 0.000 1.122 52 I CA -1.664 59.505 61.300 -0.219 0.000 0.987 52 I CB 4.046 41.893 38.000 -0.255 0.000 1.236 52 I HN -0.687 7.518 8.210 -0.008 0.000 0.453 53 S N 0.156 115.559 115.700 -0.495 0.000 2.627 53 S HA 0.359 4.677 4.470 -0.253 0.000 0.283 53 S C 0.537 174.860 174.600 -0.462 0.000 1.127 53 S CA -1.592 56.376 58.200 -0.387 0.000 0.863 53 S CB 2.696 65.830 63.200 -0.111 0.000 1.121 53 S HN -0.251 7.814 8.310 -0.408 0.000 0.479 54 V N 3.261 123.110 119.914 -0.109 0.000 2.277 54 V HA -0.559 3.609 4.120 0.079 0.000 0.253 54 V C 1.236 177.301 176.094 -0.048 0.000 1.067 54 V CA 4.796 67.109 62.300 0.022 0.000 1.047 54 V CB -0.303 31.595 31.823 0.124 0.000 0.649 54 V HN 0.153 8.420 8.190 0.130 0.000 0.447 55 E N -1.969 118.201 120.200 -0.050 0.000 2.051 55 E HA -0.448 3.885 4.350 -0.029 0.000 0.192 55 E C 1.864 178.422 176.600 -0.071 0.000 0.991 55 E CA 3.762 60.135 56.400 -0.046 0.000 0.799 55 E CB -0.576 29.104 29.700 -0.033 0.000 0.748 55 E HN 0.273 8.605 8.360 -0.039 0.005 0.449 56 E N -0.091 120.043 120.200 -0.110 0.000 2.033 56 E HA -0.374 4.053 4.350 -0.083 -0.127 0.199 56 E C 2.524 179.062 176.600 -0.103 0.000 1.011 56 E CA 2.880 59.211 56.400 -0.115 0.000 0.815 56 E CB -0.331 29.274 29.700 -0.159 0.000 0.755 56 E HN -0.842 7.436 8.360 -0.137 0.000 0.451 57 M N -1.395 118.121 119.600 -0.140 0.000 2.255 57 M HA -0.418 4.021 4.480 -0.068 0.000 0.260 57 M C 2.337 178.620 176.300 -0.028 0.000 1.069 57 M CA 2.705 57.958 55.300 -0.078 0.000 1.089 57 M CB -1.437 31.123 32.600 -0.066 0.000 1.269 57 M HN -0.239 7.914 8.290 -0.228 0.000 0.434 58 K N -0.275 120.112 120.400 -0.021 0.000 1.991 58 K HA -0.368 3.954 4.320 0.004 0.000 0.212 58 K C 2.451 179.038 176.600 -0.021 0.000 1.049 58 K CA 3.301 59.581 56.287 -0.011 0.000 0.932 58 K CB -0.367 32.124 32.500 -0.013 0.000 0.717 58 K HN 0.376 8.504 8.250 -0.028 0.106 0.441 59 K N -0.398 119.982 120.400 -0.032 0.000 2.077 59 K HA -0.434 3.864 4.320 -0.038 0.000 0.213 59 K C 2.958 179.541 176.600 -0.028 0.000 1.051 59 K CA 3.654 59.920 56.287 -0.035 0.000 0.929 59 K CB -0.375 32.102 32.500 -0.038 0.000 0.715 59 K HN 0.333 8.454 8.250 -0.037 0.107 0.451 60 Q N -2.744 117.041 119.800 -0.025 0.000 2.079 60 Q HA -0.202 4.129 4.340 -0.016 0.000 0.200 60 Q C 3.007 179.014 176.000 0.013 0.000 0.974 60 Q CA 2.101 57.897 55.803 -0.012 0.000 0.840 60 Q CB -0.446 28.282 28.738 -0.016 0.000 0.898 60 Q HN -0.059 8.194 8.270 -0.034 -0.003 0.430 61 I N 0.572 121.158 120.570 0.027 0.000 2.094 61 I HA -0.604 3.635 4.170 0.114 0.000 0.234 61 I C 2.167 178.327 176.117 0.072 0.000 1.063 61 I CA 4.204 65.551 61.300 0.078 0.000 1.328 61 I CB -0.170 37.875 38.000 0.075 0.000 1.058 61 I HN 0.339 8.473 8.210 0.011 0.082 0.400 62 E N 0.281 120.493 120.200 0.020 0.000 2.136 62 E HA -0.448 4.098 4.350 -0.020 -0.208 0.202 62 E C 2.821 179.381 176.600 -0.068 0.000 1.019 62 E CA 3.091 59.473 56.400 -0.029 0.000 0.819 62 E CB -0.160 29.509 29.700 -0.053 0.000 0.739 62 E HN 0.326 8.591 8.360 0.009 0.099 0.458 63 A N -1.002 121.787 122.820 -0.052 0.000 1.986 63 A HA -0.233 4.042 4.320 -0.075 0.000 0.220 63 A C 1.907 179.431 177.584 -0.101 0.000 1.171 63 A CA 2.729 54.727 52.037 -0.066 0.000 0.640 63 A CB -0.645 18.329 19.000 -0.042 0.000 0.811 63 A HN 0.006 8.025 8.150 -0.032 0.111 0.451 64 M N -4.438 115.104 119.600 -0.096 0.000 2.108 64 M HA -0.231 4.180 4.480 -0.115 0.000 0.261 64 M C 1.398 177.415 176.300 -0.473 0.000 1.066 64 M CA 0.917 56.109 55.300 -0.181 0.000 1.107 64 M CB -0.040 32.564 32.600 0.007 0.000 1.356 64 M HN -0.197 7.938 8.290 -0.033 0.135 0.406 65 G N -5.175 103.304 108.800 -0.535 0.000 2.977 65 G HA2 -0.207 3.561 3.960 -0.320 0.000 0.211 65 G HA3 -0.207 3.354 3.960 -0.665 0.000 0.211 65 G C -0.612 173.984 174.900 -0.507 0.000 0.994 65 G CA -0.288 44.481 45.100 -0.552 0.000 0.795 65 G HN -0.149 7.820 8.290 -0.332 0.122 0.518 66 F N 2.970 122.908 119.950 -0.020 0.000 2.438 66 F HA 0.397 4.917 4.527 -0.011 0.000 0.360 66 F C -1.313 174.465 175.800 -0.037 0.000 1.118 66 F CA -3.469 54.520 58.000 -0.018 0.000 1.164 66 F CB -0.411 38.584 39.000 -0.008 0.000 1.131 66 F HN -0.497 7.373 8.300 -0.717 0.000 0.527 67 P HA -0.031 4.338 4.420 -0.086 0.000 0.271 67 P C -1.835 175.453 177.300 -0.019 0.000 1.216 67 P CA -0.414 62.662 63.100 -0.040 0.000 0.776 67 P CB 0.655 32.309 31.700 -0.078 0.000 0.881 68 A N 0.306 123.058 122.820 -0.114 0.000 2.455 68 A HA 0.568 5.129 4.320 0.064 -0.202 0.300 68 A C -0.583 176.931 177.584 -0.117 0.000 1.040 68 A CA -0.769 51.249 52.037 -0.032 0.000 0.697 68 A CB 3.476 22.495 19.000 0.032 0.000 1.265 68 A HN -0.120 7.913 8.150 -0.194 0.000 0.407 69 F N 3.531 123.501 119.950 0.034 0.000 2.344 69 F HA 0.136 4.679 4.527 0.027 0.000 0.344 69 F C -0.640 175.177 175.800 0.029 0.000 1.140 69 F CA -1.577 56.440 58.000 0.028 0.000 1.256 69 F CB 0.911 39.925 39.000 0.023 0.000 1.573 69 F HN 0.852 9.210 8.300 0.292 0.117 0.547 70 V N 5.786 125.798 119.914 0.163 0.000 2.400 70 V HA -0.250 4.099 4.120 0.116 -0.159 0.263 70 V C -0.452 175.717 176.094 0.124 0.000 1.026 70 V CA 0.663 63.037 62.300 0.123 0.000 1.077 70 V CB -0.769 31.108 31.823 0.090 0.000 1.054 70 V HN 0.142 8.389 8.190 0.096 0.000 0.477 71 K N 6.055 126.519 120.400 0.108 0.000 3.429 71 K HA 0.206 4.572 4.320 0.076 0.000 0.166 71 K C -1.875 174.756 176.600 0.051 0.000 1.079 71 K CA -0.478 55.858 56.287 0.081 0.000 0.750 71 K CB 0.601 33.156 32.500 0.091 0.000 0.883 71 K HN 0.448 8.760 8.250 0.103 0.000 0.549 72 K N 1.484 121.910 120.400 0.044 0.000 2.561 72 K HA 0.168 4.500 4.320 0.019 0.000 0.254 72 K C -2.486 174.122 176.600 0.015 0.000 0.942 72 K CA 0.085 56.387 56.287 0.024 0.000 0.818 72 K CB 3.393 35.905 32.500 0.019 0.000 1.306 72 K HN -0.347 7.935 8.250 0.053 0.000 0.435 73 I N 5.113 125.685 120.570 0.002 0.000 2.934 73 I HA 0.402 4.744 4.170 -0.030 -0.190 0.312 73 I C -0.303 175.798 176.117 -0.026 0.000 1.342 73 I CA -0.560 60.730 61.300 -0.017 0.000 0.946 73 I CB 0.199 38.193 38.000 -0.011 0.000 2.034 73 I HN 0.625 8.837 8.210 0.003 0.000 0.604 74 E N 4.229 124.413 120.200 -0.026 0.000 2.341 74 E HA 0.070 4.408 4.350 -0.020 0.000 0.279 74 E C -0.202 176.378 176.600 -0.034 0.000 1.395 74 E CA -1.468 54.918 56.400 -0.023 0.000 1.648 74 E CB -1.013 28.679 29.700 -0.014 0.000 1.524 74 E HN 0.141 8.487 8.360 -0.023 0.000 0.462 75 G N -0.045 108.727 108.800 -0.046 0.000 2.636 75 G HA2 -0.036 3.887 3.960 -0.061 0.000 0.246 75 G HA3 -0.036 3.885 3.960 -0.065 0.000 0.246 75 G C -1.549 173.330 174.900 -0.036 0.000 1.216 75 G CA 0.097 45.165 45.100 -0.054 0.000 0.854 75 G HN -0.443 7.761 8.290 -0.045 0.059 0.572 76 R N 0.000 120.480 120.500 -0.033 0.000 2.786 76 R HA 0.000 4.328 4.340 -0.021 0.000 0.208 76 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 76 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 76 R HN 0.000 8.247 8.270 -0.039 0.000 0.535