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 1vih_1_A DATA FIRST_RESID 6 DATA SEQUENCE INRMDYVEIN IDHKFHRHLI GKSGANINRI KDQYKVSVRI PPDSEKSNLI DATA SEQUENCE RIEGDPQGVQ QAKRELLELA S 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 6 I HA 0.000 4.179 4.170 0.015 0.000 0.000 6 I C 0.000 176.127 176.117 0.016 0.000 0.000 6 I CA 0.000 61.309 61.300 0.014 0.000 0.000 6 I CB 0.000 38.007 38.000 0.011 0.000 0.000 7 N N 2.693 121.403 118.700 0.017 0.000 1.710 7 N HA -0.421 4.330 4.740 0.018 0.000 0.213 7 N C -0.143 175.383 175.510 0.026 0.000 1.023 7 N CA 1.198 54.260 53.050 0.019 0.000 4.075 7 N CB -1.075 37.422 38.487 0.017 0.000 0.686 7 N HN 0.424 8.814 8.380 0.016 0.000 0.276 8 R N -0.286 120.230 120.500 0.027 0.000 3.419 8 R HA -0.463 3.895 4.340 0.030 0.000 0.624 8 R C -1.740 174.585 176.300 0.043 0.000 0.241 8 R CA 1.698 57.819 56.100 0.035 0.000 1.920 8 R CB -0.582 29.744 30.300 0.043 0.000 0.844 8 R HN -0.114 8.077 8.270 0.023 0.093 0.630 9 M N 0.058 119.694 119.600 0.061 0.000 2.197 9 M HA 0.087 4.877 4.480 0.060 -0.275 0.301 9 M C -1.516 174.859 176.300 0.126 0.000 0.987 9 M CA -0.935 54.410 55.300 0.075 0.000 0.921 9 M CB 3.700 36.338 32.600 0.062 0.000 1.569 9 M HN -0.023 8.307 8.290 0.067 0.000 0.431 10 D N 4.007 124.467 120.400 0.101 0.000 2.302 10 D HA 0.233 4.941 4.640 0.113 0.000 0.248 10 D C -1.376 175.013 176.300 0.148 0.000 1.094 10 D CA -0.526 53.529 54.000 0.092 0.000 0.897 10 D CB 1.052 41.860 40.800 0.012 0.000 1.200 10 D HN -0.037 8.375 8.370 0.070 0.000 0.429 11 Y N -2.932 117.368 120.300 0.001 0.000 2.665 11 Y HA 1.009 5.709 4.550 -0.002 -0.151 0.336 11 Y C -1.966 173.932 175.900 -0.003 0.000 1.085 11 Y CA -2.553 55.546 58.100 -0.001 0.000 1.096 11 Y CB 3.282 41.742 38.460 -0.000 0.000 1.301 11 Y HN -0.084 8.105 8.280 -0.153 0.000 0.493 12 V N -1.396 118.557 119.914 0.066 0.000 3.106 12 V HA 0.191 4.234 4.120 -0.128 0.000 0.280 12 V C -2.740 173.399 176.094 0.075 0.000 1.525 12 V CA -1.271 61.013 62.300 -0.027 0.000 0.999 12 V CB 3.399 35.176 31.823 -0.075 0.000 1.186 12 V HN 0.833 9.163 8.190 0.234 0.000 0.448 13 E N 5.806 126.042 120.200 0.061 0.000 2.176 13 E HA 0.870 5.468 4.350 0.067 -0.208 0.267 13 E C -0.531 176.089 176.600 0.034 0.000 0.893 13 E CA -2.153 54.286 56.400 0.064 0.000 0.761 13 E CB 1.879 31.628 29.700 0.083 0.000 1.133 13 E HN -0.038 8.341 8.360 0.032 0.000 0.409 14 I N -0.030 120.561 120.570 0.035 0.000 2.315 14 I HA 0.219 4.397 4.170 0.014 0.000 0.291 14 I C -0.773 175.360 176.117 0.027 0.000 1.006 14 I CA -1.387 59.929 61.300 0.027 0.000 1.265 14 I CB 0.963 38.986 38.000 0.037 0.000 1.387 14 I HN -0.119 8.116 8.210 0.042 0.000 0.475 15 N N 7.705 126.406 118.700 0.003 0.000 2.400 15 N HA -0.157 4.583 4.740 0.000 0.000 0.278 15 N C -0.685 174.792 175.510 -0.055 0.000 1.247 15 N CA 0.901 53.941 53.050 -0.016 0.000 0.970 15 N CB -0.501 37.970 38.487 -0.026 0.000 1.312 15 N HN 0.330 8.709 8.380 -0.002 0.000 0.488 16 I N 5.345 125.892 120.570 -0.039 0.000 2.822 16 I HA 0.244 4.255 4.170 -0.265 0.000 0.312 16 I C -1.098 174.942 176.117 -0.129 0.000 1.011 16 I CA -2.006 59.220 61.300 -0.123 0.000 1.105 16 I CB 2.645 40.663 38.000 0.030 0.000 1.291 16 I HN -0.091 8.040 8.210 0.015 0.088 0.474 17 D N -0.016 120.261 120.400 -0.204 0.000 2.769 17 D HA 0.138 4.702 4.640 -0.127 0.000 0.155 17 D C -0.900 175.344 176.300 -0.093 0.000 1.479 17 D CA 0.321 54.230 54.000 -0.152 0.000 1.511 17 D CB 0.736 41.433 40.800 -0.171 0.000 1.634 17 D HN 0.166 8.331 8.370 -0.342 0.000 0.282 18 H N 0.597 119.578 119.070 -0.149 0.000 2.572 18 H HA -0.033 4.521 4.556 -0.004 0.000 0.390 18 H C 0.636 176.025 175.328 0.102 0.000 1.911 18 H CA 0.115 56.159 56.048 -0.006 0.000 1.451 18 H CB 0.970 30.773 29.762 0.069 0.000 1.568 18 H HN -0.058 8.139 8.280 -0.138 0.000 0.566 19 K N 1.551 122.173 120.400 0.370 0.000 2.686 19 K HA -0.173 4.231 4.320 0.140 0.000 0.244 19 K C -0.214 176.611 176.600 0.374 0.000 1.262 19 K CA 0.795 57.212 56.287 0.218 0.000 1.199 19 K CB -1.707 30.821 32.500 0.047 0.000 1.428 19 K HN 0.434 8.928 8.250 0.407 0.000 0.247 20 F N 1.835 121.888 119.950 0.171 0.000 2.179 20 F HA -0.238 4.426 4.527 0.228 0.000 0.292 20 F C 1.341 177.299 175.800 0.263 0.000 1.089 20 F CA 1.952 60.089 58.000 0.229 0.000 1.295 20 F CB 0.411 39.550 39.000 0.231 0.000 1.041 20 F HN 0.488 9.021 8.300 0.503 0.070 0.487 21 H N -0.922 118.298 119.070 0.249 0.000 2.287 21 H HA -0.527 4.106 4.556 0.129 0.000 0.292 21 H C 2.240 177.616 175.328 0.080 0.000 1.068 21 H CA 3.456 59.584 56.048 0.132 0.000 1.192 21 H CB -0.384 29.435 29.762 0.096 0.000 1.360 21 H HN -0.039 8.656 8.280 0.692 0.000 0.516 22 R N -2.187 118.429 120.500 0.195 0.000 2.134 22 R HA -0.493 3.887 4.340 0.067 0.000 0.248 22 R C 2.054 178.384 176.300 0.050 0.000 1.143 22 R CA 3.764 59.901 56.100 0.062 0.000 0.957 22 R CB -0.388 29.893 30.300 -0.032 0.000 0.867 22 R HN 0.224 8.623 8.270 0.215 0.000 0.441 23 H N -0.832 118.260 119.070 0.035 0.000 2.319 23 H HA -0.226 4.312 4.556 -0.029 0.000 0.299 23 H C 2.879 178.176 175.328 -0.051 0.000 1.092 23 H CA 2.705 58.734 56.048 -0.032 0.000 1.302 23 H CB -0.004 29.701 29.762 -0.096 0.000 1.373 23 H HN -0.569 7.762 8.280 0.087 0.002 0.497 24 L N -1.685 119.593 121.223 0.093 0.000 1.973 24 L HA -0.359 3.965 4.340 -0.026 0.000 0.208 24 L C 2.293 179.177 176.870 0.023 0.000 1.073 24 L CA 3.601 58.450 54.840 0.015 0.000 0.746 24 L CB 0.122 42.182 42.059 0.002 0.000 0.891 24 L HN 0.191 8.316 8.230 0.130 0.183 0.433 25 I N -7.721 112.869 120.570 0.034 0.000 2.399 25 I HA -0.486 3.691 4.170 0.010 0.000 0.254 25 I C 1.272 177.405 176.117 0.027 0.000 1.146 25 I CA 2.015 63.330 61.300 0.024 0.000 1.412 25 I CB -0.419 37.599 38.000 0.030 0.000 1.076 25 I HN 0.108 8.248 8.210 0.051 0.100 0.432 26 G N -0.562 108.262 108.800 0.040 0.000 2.527 26 G HA2 -0.554 3.440 3.960 0.058 0.000 0.268 26 G HA3 -0.554 3.423 3.960 0.029 0.000 0.268 26 G C 0.316 175.232 174.900 0.027 0.000 1.175 26 G CA 0.537 45.660 45.100 0.038 0.000 0.962 26 G HN -0.474 7.709 8.290 0.055 0.141 0.560 27 K N 2.649 123.061 120.400 0.020 0.000 1.971 27 K HA -0.219 4.109 4.320 0.013 0.000 0.221 27 K C -0.019 176.589 176.600 0.014 0.000 1.050 27 K CA 1.845 58.141 56.287 0.015 0.000 0.967 27 K CB -0.035 32.472 32.500 0.012 0.000 0.733 27 K HN 0.301 8.563 8.250 0.020 0.000 0.445 28 S N -3.203 112.505 115.700 0.014 0.000 2.901 28 S HA 0.098 4.577 4.470 0.016 0.000 0.248 28 S C -1.026 173.582 174.600 0.014 0.000 1.021 28 S CA -0.573 57.636 58.200 0.014 0.000 1.090 28 S CB 0.197 63.404 63.200 0.011 0.000 1.039 28 S HN -0.203 8.115 8.310 0.013 0.000 0.514 29 G N 0.290 109.099 108.800 0.015 0.000 3.439 29 G HA2 -0.334 3.617 3.960 0.012 0.000 0.684 29 G HA3 -0.334 3.632 3.960 0.010 0.000 0.684 29 G C -1.763 173.143 174.900 0.010 0.000 1.005 29 G CA 0.063 45.170 45.100 0.012 0.000 0.837 29 G HN -0.329 7.898 8.290 0.018 0.074 0.470 30 A N 3.195 126.021 122.820 0.009 0.000 1.704 30 A HA 0.239 4.565 4.320 0.009 0.000 0.211 30 A C 1.054 178.644 177.584 0.009 0.000 1.792 30 A CA 0.728 52.771 52.037 0.009 0.000 1.264 30 A CB 0.849 19.854 19.000 0.009 0.000 1.235 30 A HN -0.203 7.953 8.150 0.009 0.000 0.440 31 N N 0.755 119.459 118.700 0.007 0.000 2.137 31 N HA -0.342 4.405 4.740 0.011 0.000 0.190 31 N C 1.579 177.096 175.510 0.010 0.000 1.017 31 N CA 3.147 56.201 53.050 0.007 0.000 0.859 31 N CB -0.531 37.954 38.487 -0.003 0.000 1.002 31 N HN -0.055 8.329 8.380 0.007 0.000 0.428 32 I N -5.379 115.193 120.570 0.003 0.000 2.315 32 I HA -0.417 3.751 4.170 -0.003 0.000 0.251 32 I C 1.486 177.612 176.117 0.016 0.000 1.125 32 I CA 2.945 64.246 61.300 0.002 0.000 1.392 32 I CB -0.575 37.422 38.000 -0.005 0.000 1.065 32 I HN -0.239 7.957 8.210 0.001 0.014 0.424 33 N N 0.183 118.893 118.700 0.018 0.000 2.368 33 N HA -0.235 4.519 4.740 0.024 0.000 0.176 33 N C 1.886 177.416 175.510 0.034 0.000 1.021 33 N CA 2.821 55.885 53.050 0.023 0.000 0.888 33 N CB 0.602 39.099 38.487 0.016 0.000 0.995 33 N HN 0.056 8.284 8.380 0.014 0.160 0.437 34 R N 0.739 121.260 120.500 0.035 0.000 2.083 34 R HA -0.310 4.051 4.340 0.035 0.000 0.237 34 R C 2.473 178.826 176.300 0.088 0.000 1.137 34 R CA 3.152 59.280 56.100 0.047 0.000 0.951 34 R CB -0.497 29.828 30.300 0.041 0.000 0.851 34 R HN -0.672 7.507 8.270 0.027 0.107 0.434 35 I N -1.150 119.486 120.570 0.109 0.000 2.277 35 I HA -0.392 4.004 4.170 0.377 0.000 0.243 35 I C 1.450 177.672 176.117 0.175 0.000 1.094 35 I CA 3.722 65.145 61.300 0.205 0.000 1.393 35 I CB -0.228 37.829 38.000 0.095 0.000 1.078 35 I HN -0.072 8.181 8.210 0.071 0.000 0.417 36 K N 0.758 121.212 120.400 0.091 0.000 2.173 36 K HA -0.433 4.045 4.320 0.074 -0.114 0.207 36 K C 1.549 178.191 176.600 0.070 0.000 1.046 36 K CA 3.323 59.653 56.287 0.070 0.000 0.929 36 K CB -0.602 31.922 32.500 0.041 0.000 0.720 36 K HN -0.549 7.741 8.250 0.066 0.000 0.453 37 D N -2.761 117.677 120.400 0.063 0.000 2.369 37 D HA -0.025 4.634 4.640 0.031 0.000 0.231 37 D C 1.428 177.742 176.300 0.024 0.000 0.967 37 D CA 2.757 56.779 54.000 0.037 0.000 0.905 37 D CB 0.814 41.627 40.800 0.022 0.000 1.044 37 D HN -0.453 7.925 8.370 0.068 0.034 0.487 38 Q N -1.072 118.748 119.800 0.033 0.000 2.096 38 Q HA -0.240 4.043 4.340 -0.095 0.000 0.204 38 Q C 1.821 177.717 176.000 -0.174 0.000 0.982 38 Q CA 2.364 58.128 55.803 -0.064 0.000 0.850 38 Q CB 0.282 29.003 28.738 -0.030 0.000 0.901 38 Q HN -0.020 8.173 8.270 0.067 0.117 0.422 39 Y N -5.031 115.270 120.300 0.001 0.000 2.458 39 Y HA 0.087 4.638 4.550 0.002 0.000 0.256 39 Y C -1.174 174.729 175.900 0.004 0.000 1.159 39 Y CA -0.346 57.755 58.100 0.002 0.000 1.261 39 Y CB 0.702 39.164 38.460 0.003 0.000 1.119 39 Y HN 0.157 8.475 8.280 0.289 0.135 0.524 40 K N -2.898 117.568 120.400 0.111 0.000 3.035 40 K HA -0.368 4.133 4.320 0.054 -0.149 0.262 40 K C -1.459 175.190 176.600 0.082 0.000 1.024 40 K CA 1.075 57.405 56.287 0.071 0.000 0.748 40 K CB -2.223 30.303 32.500 0.043 0.000 1.247 40 K HN -0.118 7.980 8.250 0.090 0.206 0.482 41 V N -7.983 111.991 119.914 0.100 0.000 3.302 41 V HA 0.263 4.421 4.120 0.063 0.000 0.304 41 V C -0.897 175.227 176.094 0.050 0.000 1.209 41 V CA -3.063 59.281 62.300 0.072 0.000 1.032 41 V CB 2.333 34.197 31.823 0.069 0.000 1.219 41 V HN -0.898 7.277 8.190 0.124 0.089 0.469 42 S N 1.471 117.193 115.700 0.037 0.000 2.252 42 S HA 0.219 4.705 4.470 0.026 0.000 0.187 42 S C -1.592 173.018 174.600 0.017 0.000 1.587 42 S CA -1.242 56.974 58.200 0.027 0.000 1.215 42 S CB 0.180 63.397 63.200 0.027 0.000 1.085 42 S HN -0.006 8.326 8.310 0.037 0.000 0.466 43 V N 6.066 125.985 119.914 0.009 0.000 2.432 43 V HA 0.163 4.408 4.120 -0.007 -0.130 0.275 43 V C -1.052 175.034 176.094 -0.014 0.000 1.043 43 V CA -0.945 61.351 62.300 -0.007 0.000 0.925 43 V CB 1.228 33.040 31.823 -0.018 0.000 0.985 43 V HN 0.148 8.347 8.190 0.015 0.000 0.466 44 R N 8.688 129.173 120.500 -0.024 0.000 2.575 44 R HA 0.377 4.698 4.340 -0.031 0.000 0.293 44 R C -1.839 174.414 176.300 -0.077 0.000 0.983 44 R CA -1.588 54.491 56.100 -0.034 0.000 0.887 44 R CB 3.643 33.933 30.300 -0.017 0.000 1.184 44 R HN 0.455 8.712 8.270 -0.021 0.000 0.445 45 I N 3.399 123.905 120.570 -0.106 0.000 2.297 45 I HA 0.225 4.172 4.170 -0.372 0.000 0.291 45 I C -1.479 174.573 176.117 -0.108 0.000 1.033 45 I CA -4.031 57.127 61.300 -0.237 0.000 1.253 45 I CB -0.489 37.367 38.000 -0.241 0.000 1.396 45 I HN 0.374 8.542 8.210 -0.069 0.000 0.476 46 P HA 0.476 4.932 4.420 0.059 0.000 0.282 46 P C -2.331 175.110 177.300 0.234 0.000 1.274 46 P CA -1.924 61.236 63.100 0.100 0.000 0.770 46 P CB 0.429 32.199 31.700 0.117 0.000 0.867 47 P HA 0.006 4.543 4.420 0.195 0.000 0.312 47 P C -1.096 176.252 177.300 0.079 0.000 1.308 47 P CA -0.740 62.440 63.100 0.134 0.000 0.743 47 P CB 0.881 32.629 31.700 0.080 0.000 1.364 48 D N -3.818 116.607 120.400 0.042 0.000 3.666 48 D HA -0.156 4.488 4.640 0.006 0.000 0.220 48 D C -1.466 174.836 176.300 0.003 0.000 1.105 48 D CA 0.753 54.763 54.000 0.016 0.000 1.111 48 D CB -0.735 40.075 40.800 0.017 0.000 0.790 48 D HN -0.060 8.336 8.370 0.044 0.000 0.389 49 S N 1.366 117.050 115.700 -0.027 0.000 2.600 49 S HA 0.168 4.620 4.470 -0.030 0.000 0.300 49 S C -0.686 173.890 174.600 -0.041 0.000 1.087 49 S CA -0.968 57.203 58.200 -0.049 0.000 0.965 49 S CB 2.702 65.830 63.200 -0.120 0.000 1.089 49 S HN -0.254 8.037 8.310 -0.030 0.000 0.496 50 E N 1.836 122.012 120.200 -0.039 0.000 3.635 50 E HA 0.226 4.557 4.350 -0.031 0.000 0.183 50 E C 0.516 177.093 176.600 -0.039 0.000 1.263 50 E CA 0.427 56.807 56.400 -0.032 0.000 1.427 50 E CB -0.013 29.674 29.700 -0.022 0.000 1.724 50 E HN 0.425 8.761 8.360 -0.040 0.000 0.520 51 K N 0.479 120.857 120.400 -0.036 0.000 2.057 51 K HA 0.132 4.427 4.320 -0.041 0.000 0.209 51 K C 0.318 176.887 176.600 -0.052 0.000 1.028 51 K CA 0.571 56.834 56.287 -0.040 0.000 0.950 51 K CB 0.005 32.487 32.500 -0.031 0.000 0.784 51 K HN 0.285 8.517 8.250 -0.030 0.000 0.448 52 S N -1.444 114.228 115.700 -0.047 0.000 2.648 52 S HA 0.384 5.095 4.470 -0.071 -0.284 0.305 52 S C -0.801 173.768 174.600 -0.051 0.000 1.094 52 S CA -0.830 57.337 58.200 -0.054 0.000 0.983 52 S CB 2.667 65.842 63.200 -0.042 0.000 1.101 52 S HN -0.084 8.205 8.310 -0.036 0.000 0.514 53 N N 0.038 118.704 118.700 -0.057 0.000 2.432 53 N HA 0.404 5.126 4.740 -0.031 0.000 0.292 53 N C -1.890 173.653 175.510 0.055 0.000 1.193 53 N CA -0.415 52.617 53.050 -0.030 0.000 0.878 53 N CB 3.788 42.203 38.487 -0.121 0.000 1.252 53 N HN 0.261 8.601 8.380 -0.067 0.000 0.520 54 L N 0.701 122.016 121.223 0.153 0.000 2.830 54 L HA 0.343 5.002 4.340 0.101 -0.258 0.259 54 L C -1.212 175.743 176.870 0.142 0.000 0.943 54 L CA 0.243 55.157 54.840 0.124 0.000 0.997 54 L CB 3.109 45.210 42.059 0.070 0.000 1.427 54 L HN 0.252 8.620 8.230 0.231 0.000 0.456 55 I N 3.142 123.775 120.570 0.104 0.000 2.581 55 I HA 0.055 4.201 4.170 -0.039 0.000 0.288 55 I C -1.102 175.029 176.117 0.024 0.000 1.047 55 I CA -0.319 60.986 61.300 0.008 0.000 1.374 55 I CB 1.336 39.312 38.000 -0.040 0.000 1.423 55 I HN -0.001 8.276 8.210 0.111 0.000 0.549 56 R N 4.325 124.830 120.500 0.008 0.000 2.255 56 R HA 0.310 4.687 4.340 0.061 0.000 0.326 56 R C -1.410 174.907 176.300 0.028 0.000 0.986 56 R CA -0.357 55.763 56.100 0.034 0.000 0.847 56 R CB 1.104 31.420 30.300 0.026 0.000 1.111 56 R HN -0.091 8.166 8.270 -0.022 0.000 0.452 57 I N 3.619 124.220 120.570 0.051 0.000 2.436 57 I HA 0.518 4.850 4.170 0.022 -0.150 0.289 57 I C -1.927 174.235 176.117 0.075 0.000 1.010 57 I CA -2.597 58.725 61.300 0.037 0.000 1.098 57 I CB 2.218 40.222 38.000 0.007 0.000 1.266 57 I HN 0.711 8.968 8.210 0.077 0.000 0.434 58 E N 6.418 126.658 120.200 0.067 0.000 2.335 58 E HA 0.668 5.235 4.350 0.112 -0.149 0.280 58 E C -1.861 174.777 176.600 0.063 0.000 0.918 58 E CA -1.169 55.288 56.400 0.094 0.000 0.765 58 E CB 4.482 34.254 29.700 0.121 0.000 1.218 58 E HN -0.100 8.286 8.360 0.044 0.000 0.425 59 G N 3.637 112.474 108.800 0.061 0.000 3.255 59 G HA2 0.291 4.281 3.960 0.049 0.000 0.161 59 G HA3 0.291 4.281 3.960 0.049 0.000 0.161 59 G C -2.491 172.438 174.900 0.049 0.000 1.173 59 G CA 0.357 45.488 45.100 0.051 0.000 1.106 59 G HN 0.688 9.020 8.290 0.069 0.000 0.650 60 D N -1.865 118.561 120.400 0.043 0.000 2.769 60 D HA 0.334 4.996 4.640 0.038 0.000 0.155 60 D C -1.996 174.323 176.300 0.031 0.000 1.479 60 D CA 0.726 54.748 54.000 0.037 0.000 1.511 60 D CB 1.595 42.415 40.800 0.033 0.000 1.634 60 D HN 0.052 8.449 8.370 0.046 0.000 0.282 61 P HA 0.104 4.539 4.420 0.026 0.000 0.297 61 P C 0.263 177.587 177.300 0.039 0.000 1.303 61 P CA -0.432 62.688 63.100 0.033 0.000 0.753 61 P CB 0.687 32.408 31.700 0.035 0.000 1.281 62 Q N -1.877 117.947 119.800 0.039 0.000 2.308 62 Q HA -0.405 3.953 4.340 0.028 0.000 0.209 62 Q C 2.396 178.439 176.000 0.073 0.000 0.985 62 Q CA 3.134 58.964 55.803 0.044 0.000 0.881 62 Q CB -0.782 27.982 28.738 0.043 0.000 0.917 62 Q HN 0.415 8.705 8.270 0.035 0.000 0.443 63 G N -0.162 108.702 108.800 0.107 0.000 2.513 63 G HA2 -0.276 3.883 3.960 0.333 0.000 0.219 63 G HA3 -0.276 3.942 3.960 0.197 -0.140 0.219 63 G C 1.149 176.113 174.900 0.107 0.000 1.160 63 G CA 2.078 47.297 45.100 0.197 0.000 0.767 63 G HN 0.200 8.495 8.290 0.086 0.047 0.571 64 V N 1.970 121.917 119.914 0.054 0.000 2.343 64 V HA -0.381 3.738 4.120 -0.000 0.000 0.247 64 V C 1.414 177.490 176.094 -0.029 0.000 1.051 64 V CA 3.380 65.685 62.300 0.009 0.000 1.036 64 V CB 0.120 31.955 31.823 0.019 0.000 0.654 64 V HN -0.495 7.730 8.190 0.059 0.000 0.451 65 Q N -2.594 117.196 119.800 -0.016 0.000 2.245 65 Q HA -0.250 4.064 4.340 -0.043 0.000 0.201 65 Q C 2.346 178.320 176.000 -0.043 0.000 0.955 65 Q CA 2.700 58.485 55.803 -0.031 0.000 0.870 65 Q CB -0.703 28.024 28.738 -0.018 0.000 0.945 65 Q HN -0.645 7.551 8.270 0.005 0.077 0.461 66 Q N 0.520 120.302 119.800 -0.030 0.000 1.994 66 Q HA -0.294 4.040 4.340 -0.011 0.000 0.198 66 Q C 2.442 178.288 176.000 -0.255 0.000 0.976 66 Q CA 3.238 59.017 55.803 -0.039 0.000 0.828 66 Q CB 0.059 28.882 28.738 0.143 0.000 0.894 66 Q HN 0.365 8.418 8.270 0.008 0.222 0.432 67 A N -0.707 121.800 122.820 -0.523 0.000 1.933 67 A HA -0.307 3.342 4.320 -1.118 0.000 0.218 67 A C 1.675 179.063 177.584 -0.326 0.000 1.175 67 A CA 3.200 54.777 52.037 -0.767 0.000 0.628 67 A CB -0.899 17.662 19.000 -0.732 0.000 0.814 67 A HN 0.558 8.382 8.150 -0.363 0.108 0.444 68 K N -1.248 119.039 120.400 -0.189 0.000 1.978 68 K HA -0.406 3.865 4.320 -0.082 0.000 0.214 68 K C 1.925 178.480 176.600 -0.074 0.000 1.049 68 K CA 3.383 59.612 56.287 -0.098 0.000 0.939 68 K CB -0.236 32.226 32.500 -0.064 0.000 0.721 68 K HN -0.426 7.701 8.250 -0.177 0.017 0.441 69 R N -1.582 118.877 120.500 -0.069 0.000 2.120 69 R HA -0.300 4.027 4.340 -0.021 0.000 0.234 69 R C 2.354 178.630 176.300 -0.039 0.000 1.123 69 R CA 3.133 59.210 56.100 -0.038 0.000 0.975 69 R CB -0.066 30.218 30.300 -0.028 0.000 0.866 69 R HN -0.521 7.702 8.270 -0.078 0.000 0.446 70 E N -0.139 120.009 120.200 -0.086 0.000 2.110 70 E HA -0.281 4.050 4.350 -0.033 0.000 0.193 70 E C 2.351 178.922 176.600 -0.048 0.000 0.988 70 E CA 2.886 59.239 56.400 -0.078 0.000 0.804 70 E CB -0.506 29.092 29.700 -0.170 0.000 0.745 70 E HN 0.000 8.084 8.360 -0.135 0.195 0.458 71 L N -1.293 119.897 121.223 -0.055 0.000 2.044 71 L HA -0.271 4.116 4.340 -0.011 -0.053 0.205 71 L C 2.159 179.082 176.870 0.088 0.000 1.075 71 L CA 3.103 57.945 54.840 0.003 0.000 0.747 71 L CB 0.045 42.104 42.059 -0.000 0.000 0.903 71 L HN -0.329 7.738 8.230 -0.092 0.107 0.435 72 L N -1.985 119.281 121.223 0.072 0.000 2.261 72 L HA -0.314 4.117 4.340 0.151 0.000 0.216 72 L C 1.097 178.031 176.870 0.105 0.000 1.114 72 L CA 2.786 57.685 54.840 0.099 0.000 0.777 72 L CB 0.238 42.323 42.059 0.043 0.000 0.910 72 L HN -0.389 7.857 8.230 0.027 0.000 0.440 73 E N -1.790 118.452 120.200 0.070 0.000 2.110 73 E HA -0.124 4.267 4.350 0.068 0.000 0.194 73 E C 1.460 178.095 176.600 0.059 0.000 0.944 73 E CA 1.567 58.003 56.400 0.059 0.000 0.899 73 E CB 0.747 30.465 29.700 0.030 0.000 0.907 73 E HN -0.465 7.764 8.360 0.045 0.158 0.473 74 L N -3.129 118.109 121.223 0.026 0.000 2.044 74 L HA -0.101 4.236 4.340 -0.005 0.000 0.205 74 L C 0.590 177.433 176.870 -0.045 0.000 1.075 74 L CA 1.164 56.000 54.840 -0.006 0.000 0.747 74 L CB 0.648 42.699 42.059 -0.013 0.000 0.903 74 L HN -0.047 8.102 8.230 0.017 0.091 0.435 75 A N -4.913 117.887 122.820 -0.033 0.000 2.822 75 A HA -0.408 3.905 4.320 -0.042 -0.018 0.287 75 A C -0.905 176.537 177.584 -0.236 0.000 1.479 75 A CA 0.370 52.333 52.037 -0.124 0.000 0.779 75 A CB -1.062 17.803 19.000 -0.225 0.000 1.022 75 A HN -0.559 7.521 8.150 -0.001 0.070 0.532 76 S N 0.000 115.619 115.700 -0.135 0.000 0.000 76 S HA 0.000 4.364 4.470 -0.177 0.000 0.000 76 S CA 0.000 58.124 58.200 -0.127 0.000 0.000 76 S CB 0.000 63.157 63.200 -0.072 0.000 0.000 76 S HN 0.000 8.240 8.310 -0.086 0.018 0.000