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 1vig_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 4.173 4.170 0.005 0.000 0.000 6 I C 0.000 176.124 176.117 0.011 0.000 0.000 6 I CA 0.000 61.304 61.300 0.007 0.000 0.000 6 I CB 0.000 38.002 38.000 0.003 0.000 0.000 7 N N 3.821 122.528 118.700 0.013 0.000 4.654 7 N HA -0.105 4.646 4.740 0.019 0.000 0.343 7 N C -0.691 174.837 175.510 0.031 0.000 1.678 7 N CA 0.816 53.877 53.050 0.019 0.000 2.945 7 N CB 0.270 38.766 38.487 0.014 0.000 0.396 7 N HN 0.282 8.669 8.380 0.011 0.000 0.828 8 R N -1.521 119.002 120.500 0.038 0.000 2.522 8 R HA 0.126 4.498 4.340 0.054 0.000 0.373 8 R C -1.910 174.422 176.300 0.053 0.000 1.062 8 R CA -0.420 55.707 56.100 0.045 0.000 1.167 8 R CB -0.300 30.019 30.300 0.031 0.000 1.378 8 R HN 0.206 8.497 8.270 0.036 0.000 0.662 9 M N 0.718 120.362 119.600 0.074 0.000 2.613 9 M HA 0.103 4.914 4.480 0.057 -0.296 0.301 9 M C -1.211 175.162 176.300 0.121 0.000 1.205 9 M CA -1.142 54.206 55.300 0.080 0.000 0.950 9 M CB 2.893 35.538 32.600 0.076 0.000 1.585 9 M HN -0.621 7.716 8.290 0.079 0.000 0.490 10 D N 1.089 121.540 120.400 0.085 0.000 2.177 10 D HA 0.371 5.017 4.640 0.010 0.000 0.247 10 D C -1.625 174.734 176.300 0.098 0.000 1.063 10 D CA -0.637 53.386 54.000 0.037 0.000 0.867 10 D CB 1.276 42.060 40.800 -0.027 0.000 1.168 10 D HN -0.064 8.344 8.370 0.064 0.000 0.445 11 Y N -3.016 117.286 120.300 0.003 0.000 2.662 11 Y HA 0.917 5.609 4.550 0.000 -0.141 0.335 11 Y C -1.553 174.347 175.900 -0.000 0.000 1.066 11 Y CA -2.441 55.660 58.100 0.001 0.000 1.116 11 Y CB 2.851 41.312 38.460 0.002 0.000 1.308 11 Y HN 0.083 8.095 8.280 -0.447 0.000 0.502 12 V N -1.762 118.247 119.914 0.158 0.000 2.946 12 V HA 0.060 4.214 4.120 0.056 0.000 0.258 12 V C -2.677 173.472 176.094 0.092 0.000 1.726 12 V CA -0.721 61.616 62.300 0.062 0.000 0.940 12 V CB 3.120 34.923 31.823 -0.032 0.000 1.309 12 V HN 0.382 8.726 8.190 0.257 0.000 0.458 13 E N 5.525 125.775 120.200 0.084 0.000 2.207 13 E HA 0.876 5.466 4.350 0.059 -0.204 0.270 13 E C -0.703 175.922 176.600 0.042 0.000 0.927 13 E CA -2.281 54.158 56.400 0.066 0.000 0.799 13 E CB 2.341 32.087 29.700 0.077 0.000 1.172 13 E HN -0.177 8.231 8.360 0.081 0.000 0.404 14 I N -1.349 119.245 120.570 0.039 0.000 2.354 14 I HA 0.280 4.464 4.170 0.022 0.000 0.292 14 I C -1.073 175.069 176.117 0.043 0.000 0.989 14 I CA -1.616 59.704 61.300 0.033 0.000 1.188 14 I CB 1.552 39.572 38.000 0.033 0.000 1.342 14 I HN 0.028 8.264 8.210 0.043 0.000 0.457 15 N N 7.111 125.826 118.700 0.024 0.000 2.468 15 N HA 0.009 4.954 4.740 0.031 -0.187 0.265 15 N C -0.526 174.986 175.510 0.003 0.000 1.199 15 N CA 1.066 54.126 53.050 0.016 0.000 0.928 15 N CB 0.181 38.666 38.487 -0.003 0.000 1.059 15 N HN 0.336 8.725 8.380 0.015 0.000 0.467 16 I N 4.408 124.990 120.570 0.021 0.000 2.969 16 I HA 0.290 4.407 4.170 -0.088 0.000 0.307 16 I C -1.391 174.705 176.117 -0.035 0.000 1.149 16 I CA -2.277 59.019 61.300 -0.007 0.000 1.008 16 I CB 3.511 41.587 38.000 0.127 0.000 1.232 16 I HN 0.463 8.578 8.210 0.042 0.120 0.435 17 D N 0.230 120.577 120.400 -0.088 0.000 3.045 17 D HA 0.077 4.659 4.640 -0.096 0.000 0.196 17 D C 0.851 177.105 176.300 -0.076 0.000 1.520 17 D CA 0.393 54.325 54.000 -0.113 0.000 1.466 17 D CB 0.898 41.587 40.800 -0.185 0.000 1.152 17 D HN 0.213 8.502 8.370 -0.135 0.000 0.254 18 H N 0.382 119.415 119.070 -0.062 0.000 2.994 18 H HA -0.067 4.497 4.556 0.013 0.000 0.374 18 H C 0.616 176.004 175.328 0.100 0.000 1.305 18 H CA 0.471 56.528 56.048 0.015 0.000 1.431 18 H CB 0.692 30.473 29.762 0.032 0.000 1.399 18 H HN -0.163 8.039 8.280 -0.131 0.000 0.609 19 K N 1.160 121.751 120.400 0.318 0.000 2.360 19 K HA -0.191 4.201 4.320 0.120 0.000 0.225 19 K C -0.610 176.227 176.600 0.395 0.000 1.246 19 K CA 0.906 57.324 56.287 0.218 0.000 1.198 19 K CB -2.216 30.335 32.500 0.085 0.000 1.348 19 K HN 0.482 8.951 8.250 0.365 0.000 0.232 20 F N 3.254 123.332 119.950 0.213 0.000 2.270 20 F HA -0.249 4.433 4.527 0.259 0.000 0.295 20 F C 1.010 176.979 175.800 0.281 0.000 1.087 20 F CA 1.428 59.582 58.000 0.256 0.000 1.365 20 F CB 0.610 39.749 39.000 0.232 0.000 1.056 20 F HN 0.571 9.103 8.300 0.486 0.059 0.506 21 H N -0.055 119.142 119.070 0.212 0.000 2.274 21 H HA -0.415 4.194 4.556 0.088 0.000 0.296 21 H C 1.855 177.210 175.328 0.046 0.000 1.061 21 H CA 3.834 59.942 56.048 0.099 0.000 1.226 21 H CB -0.222 29.588 29.762 0.079 0.000 1.370 21 H HN -0.119 8.540 8.280 0.632 0.000 0.507 22 R N -3.155 117.450 120.500 0.175 0.000 2.133 22 R HA -0.333 4.035 4.340 0.047 0.000 0.247 22 R C 1.223 177.533 176.300 0.018 0.000 1.151 22 R CA 2.623 58.747 56.100 0.041 0.000 0.971 22 R CB -0.955 29.319 30.300 -0.044 0.000 0.866 22 R HN 0.406 8.796 8.270 0.200 0.000 0.447 23 H N -3.377 115.706 119.070 0.022 0.000 2.389 23 H HA -0.104 4.430 4.556 -0.036 0.000 0.299 23 H C 2.802 178.062 175.328 -0.115 0.000 1.081 23 H CA 2.323 58.339 56.048 -0.053 0.000 1.345 23 H CB 0.374 30.087 29.762 -0.081 0.000 1.393 23 H HN -0.591 7.746 8.280 0.120 0.015 0.520 24 L N -1.154 120.070 121.223 0.002 0.000 2.131 24 L HA -0.233 4.022 4.340 -0.141 0.000 0.206 24 L C 0.989 177.839 176.870 -0.034 0.000 1.087 24 L CA 3.315 58.105 54.840 -0.084 0.000 0.767 24 L CB 0.703 42.693 42.059 -0.115 0.000 0.917 24 L HN 0.169 8.213 8.230 0.050 0.216 0.441 25 I N -8.496 112.073 120.570 -0.001 0.000 3.806 25 I HA 0.073 4.237 4.170 -0.010 0.000 0.321 25 I C 0.418 176.540 176.117 0.009 0.000 1.315 25 I CA -0.595 60.706 61.300 0.000 0.000 1.148 25 I CB -1.113 36.892 38.000 0.007 0.000 1.028 25 I HN 0.158 8.269 8.210 0.022 0.112 0.415 26 G N 3.087 111.897 108.800 0.018 0.000 2.685 26 G HA2 -0.486 3.501 3.960 0.046 0.000 0.329 26 G HA3 -0.486 3.484 3.960 0.017 0.000 0.329 26 G C -0.602 174.305 174.900 0.012 0.000 1.271 26 G CA 1.171 46.285 45.100 0.024 0.000 1.003 26 G HN -0.722 7.383 8.290 0.022 0.197 0.549 27 K N -0.937 119.468 120.400 0.008 0.000 2.214 27 K HA 0.058 4.376 4.320 -0.002 0.000 0.201 27 K C 1.550 178.152 176.600 0.004 0.000 1.049 27 K CA 1.222 57.510 56.287 0.003 0.000 0.978 27 K CB 0.511 33.013 32.500 0.003 0.000 0.842 27 K HN -0.052 8.204 8.250 0.009 0.000 0.474 28 S N -2.569 113.134 115.700 0.005 0.000 2.620 28 S HA 0.044 4.517 4.470 0.005 0.000 0.234 28 S C -0.924 173.680 174.600 0.005 0.000 1.064 28 S CA 0.869 59.071 58.200 0.005 0.000 0.920 28 S CB 1.755 64.957 63.200 0.004 0.000 0.826 28 S HN -0.123 8.190 8.310 0.005 0.000 0.557 29 G N -0.028 108.774 108.800 0.003 0.000 2.677 29 G HA2 -0.150 3.824 3.960 -0.001 0.000 0.321 29 G HA3 -0.150 3.811 3.960 0.000 0.000 0.321 29 G C -2.492 172.407 174.900 -0.001 0.000 1.449 29 G CA -0.302 44.799 45.100 0.000 0.000 1.064 29 G HN -0.613 7.679 8.290 0.003 0.000 0.627 30 A N 2.065 124.883 122.820 -0.004 0.000 1.757 30 A HA 0.232 4.552 4.320 -0.000 0.000 0.205 30 A C 0.447 178.028 177.584 -0.004 0.000 1.791 30 A CA 0.837 52.873 52.037 -0.002 0.000 1.282 30 A CB 0.983 19.982 19.000 -0.001 0.000 1.297 30 A HN 0.462 8.608 8.150 -0.007 0.000 0.422 31 N N 0.689 119.382 118.700 -0.012 0.000 2.091 31 N HA -0.361 4.374 4.740 -0.008 0.000 0.193 31 N C 1.591 177.094 175.510 -0.011 0.000 1.021 31 N CA 3.311 56.351 53.050 -0.016 0.000 0.862 31 N CB -0.287 38.177 38.487 -0.038 0.000 1.018 31 N HN -0.090 8.282 8.380 -0.014 0.000 0.429 32 I N -5.489 115.071 120.570 -0.017 0.000 2.248 32 I HA -0.472 3.683 4.170 -0.024 0.000 0.248 32 I C 1.664 177.783 176.117 0.003 0.000 1.107 32 I CA 3.126 64.417 61.300 -0.015 0.000 1.373 32 I CB -0.582 37.406 38.000 -0.019 0.000 1.055 32 I HN -0.133 8.053 8.210 -0.020 0.012 0.418 33 N N -0.394 118.311 118.700 0.008 0.000 2.300 33 N HA -0.230 4.522 4.740 0.019 0.000 0.179 33 N C 2.042 177.571 175.510 0.031 0.000 1.016 33 N CA 2.751 55.812 53.050 0.017 0.000 0.876 33 N CB 0.105 38.599 38.487 0.012 0.000 0.979 33 N HN -0.040 8.211 8.380 0.003 0.131 0.432 34 R N 0.736 121.255 120.500 0.030 0.000 2.096 34 R HA -0.303 4.061 4.340 0.039 0.000 0.240 34 R C 2.676 179.035 176.300 0.098 0.000 1.139 34 R CA 3.307 59.435 56.100 0.048 0.000 0.952 34 R CB -0.312 30.010 30.300 0.037 0.000 0.854 34 R HN -0.472 7.709 8.270 0.018 0.100 0.436 35 I N -1.240 119.393 120.570 0.104 0.000 2.188 35 I HA -0.290 4.115 4.170 0.392 0.000 0.237 35 I C 1.453 177.682 176.117 0.187 0.000 1.073 35 I CA 1.896 63.311 61.300 0.191 0.000 1.359 35 I CB -1.318 36.699 38.000 0.029 0.000 1.083 35 I HN -0.306 7.935 8.210 0.057 0.003 0.412 36 K N 0.668 121.122 120.400 0.090 0.000 2.189 36 K HA -0.477 4.071 4.320 0.077 -0.183 0.207 36 K C 1.762 178.408 176.600 0.077 0.000 1.046 36 K CA 3.712 60.042 56.287 0.073 0.000 0.928 36 K CB -0.555 31.968 32.500 0.038 0.000 0.720 36 K HN -0.497 7.786 8.250 0.055 0.000 0.458 37 D N -3.144 117.298 120.400 0.071 0.000 2.262 37 D HA -0.118 4.543 4.640 0.035 0.000 0.212 37 D C 0.584 176.905 176.300 0.035 0.000 0.964 37 D CA 2.418 56.444 54.000 0.044 0.000 0.875 37 D CB 0.174 40.991 40.800 0.028 0.000 0.996 37 D HN -0.288 8.088 8.370 0.076 0.039 0.497 38 Q N -1.744 118.094 119.800 0.063 0.000 2.096 38 Q HA -0.163 4.128 4.340 -0.082 0.000 0.197 38 Q C 1.210 177.116 176.000 -0.156 0.000 0.964 38 Q CA 1.878 57.656 55.803 -0.041 0.000 0.838 38 Q CB 0.239 28.974 28.738 -0.006 0.000 0.906 38 Q HN -0.775 7.467 8.270 0.115 0.097 0.444 39 Y N -4.349 115.951 120.300 0.001 0.000 2.485 39 Y HA 0.057 4.609 4.550 0.002 0.000 0.260 39 Y C -0.881 175.021 175.900 0.004 0.000 1.173 39 Y CA -0.734 57.368 58.100 0.002 0.000 1.252 39 Y CB 0.668 39.130 38.460 0.004 0.000 1.123 39 Y HN 0.212 8.596 8.280 0.394 0.132 0.524 40 K N -3.390 117.079 120.400 0.116 0.000 3.278 40 K HA -0.371 4.145 4.320 0.057 -0.162 0.270 40 K C -1.647 175.001 176.600 0.081 0.000 0.955 40 K CA 0.807 57.138 56.287 0.072 0.000 0.723 40 K CB -2.393 30.132 32.500 0.042 0.000 1.382 40 K HN -0.078 8.052 8.250 0.099 0.180 0.461 41 V N -8.345 111.625 119.914 0.093 0.000 3.184 41 V HA 0.193 4.349 4.120 0.060 0.000 0.308 41 V C -0.929 175.192 176.094 0.045 0.000 1.243 41 V CA -3.035 59.305 62.300 0.067 0.000 1.058 41 V CB 2.521 34.383 31.823 0.065 0.000 1.183 41 V HN -1.061 7.101 8.190 0.110 0.094 0.471 42 S N 1.790 117.510 115.700 0.034 0.000 2.150 42 S HA 0.208 4.692 4.470 0.022 0.000 0.171 42 S C -1.106 173.502 174.600 0.013 0.000 1.620 42 S CA -1.601 56.614 58.200 0.024 0.000 1.190 42 S CB -0.154 63.063 63.200 0.027 0.000 1.102 42 S HN 0.028 8.275 8.310 0.036 0.085 0.464 43 V N 5.698 125.613 119.914 0.002 0.000 2.546 43 V HA 0.342 4.633 4.120 -0.015 -0.180 0.284 43 V C -0.766 175.315 176.094 -0.022 0.000 1.050 43 V CA -1.329 60.962 62.300 -0.016 0.000 0.981 43 V CB 1.071 32.875 31.823 -0.032 0.000 0.990 43 V HN 0.010 8.205 8.190 0.008 0.000 0.474 44 R N 8.301 128.781 120.500 -0.033 0.000 2.621 44 R HA 0.353 4.671 4.340 -0.036 0.000 0.284 44 R C -1.854 174.397 176.300 -0.082 0.000 0.998 44 R CA -1.908 54.168 56.100 -0.040 0.000 0.895 44 R CB 3.559 33.847 30.300 -0.019 0.000 1.195 44 R HN 0.542 8.792 8.270 -0.033 0.000 0.450 45 I N 2.799 123.307 120.570 -0.102 0.000 2.307 45 I HA 0.157 4.105 4.170 -0.370 0.000 0.287 45 I C -1.097 174.987 176.117 -0.055 0.000 1.054 45 I CA -4.629 56.546 61.300 -0.209 0.000 1.218 45 I CB -0.457 37.420 38.000 -0.205 0.000 1.398 45 I HN 0.372 8.543 8.210 -0.066 0.000 0.475 46 P HA 0.280 4.744 4.420 0.072 0.000 0.275 46 P C -1.844 175.598 177.300 0.237 0.000 1.276 46 P CA -2.033 61.142 63.100 0.124 0.000 0.782 46 P CB -0.360 31.414 31.700 0.124 0.000 0.851 47 P HA -0.016 4.505 4.420 0.170 0.000 0.235 47 P C -1.435 175.902 177.300 0.063 0.000 1.765 47 P CA -0.388 62.784 63.100 0.120 0.000 1.034 47 P CB -1.068 30.674 31.700 0.071 0.000 1.984 48 D N 1.144 121.575 120.400 0.052 0.000 2.652 48 D HA 0.084 4.725 4.640 0.001 0.000 0.285 48 D C -1.303 174.969 176.300 -0.048 0.000 1.173 48 D CA -1.037 52.968 54.000 0.007 0.000 0.981 48 D CB 1.398 42.214 40.800 0.026 0.000 1.440 48 D HN -0.191 8.173 8.370 0.092 0.061 0.485 49 S N -0.972 114.703 115.700 -0.041 0.000 2.680 49 S HA 0.113 4.533 4.470 -0.084 0.000 0.153 49 S C -0.352 174.226 174.600 -0.037 0.000 1.224 49 S CA 0.277 58.440 58.200 -0.061 0.000 1.197 49 S CB -0.027 63.131 63.200 -0.070 0.000 1.634 49 S HN 0.212 8.509 8.310 -0.022 0.000 0.422 50 E N 2.039 122.225 120.200 -0.023 0.000 1.924 50 E HA 0.159 4.499 4.350 -0.017 0.000 0.261 50 E C 0.401 176.990 176.600 -0.019 0.000 1.088 50 E CA -0.578 55.813 56.400 -0.016 0.000 0.909 50 E CB -0.970 28.727 29.700 -0.006 0.000 1.112 50 E HN 0.181 8.530 8.360 -0.018 0.000 0.425 51 K N 0.664 121.048 120.400 -0.026 0.000 11.046 51 K HA -0.481 3.820 4.320 -0.032 0.000 0.528 51 K C -0.464 176.115 176.600 -0.035 0.000 0.384 51 K CA 2.591 58.861 56.287 -0.029 0.000 1.939 51 K CB -1.270 31.217 32.500 -0.021 0.000 0.775 51 K HN 0.065 8.298 8.250 -0.028 0.000 1.232 52 S N 0.464 116.148 115.700 -0.026 0.000 2.473 52 S HA 0.057 4.503 4.470 -0.040 0.000 0.307 52 S C -1.323 173.271 174.600 -0.010 0.000 1.094 52 S CA -0.536 57.649 58.200 -0.025 0.000 1.070 52 S CB 2.145 65.335 63.200 -0.018 0.000 1.019 52 S HN 0.220 8.479 8.310 -0.018 0.041 0.480 53 N N 4.263 122.957 118.700 -0.010 0.000 2.513 53 N HA 0.102 4.859 4.740 0.029 0.000 0.274 53 N C -1.559 174.004 175.510 0.088 0.000 1.189 53 N CA -0.235 52.836 53.050 0.034 0.000 0.975 53 N CB 1.675 40.163 38.487 0.002 0.000 1.157 53 N HN 0.123 8.486 8.380 -0.028 0.000 0.465 54 L N 2.023 123.330 121.223 0.139 0.000 2.617 54 L HA 0.346 4.991 4.340 0.098 -0.246 0.259 54 L C -0.825 176.114 176.870 0.114 0.000 0.995 54 L CA -0.934 53.972 54.840 0.110 0.000 0.899 54 L CB 2.363 44.464 42.059 0.070 0.000 1.181 54 L HN 0.155 8.491 8.230 0.177 0.000 0.437 55 I N 3.035 123.661 120.570 0.094 0.000 2.648 55 I HA -0.125 4.020 4.170 -0.043 0.000 0.284 55 I C -0.883 175.242 176.117 0.014 0.000 1.153 55 I CA 0.894 62.194 61.300 0.001 0.000 1.426 55 I CB 0.673 38.645 38.000 -0.048 0.000 1.381 55 I HN -0.119 8.160 8.210 0.114 0.000 0.571 56 R N 5.697 126.197 120.500 0.000 0.000 2.357 56 R HA 0.096 4.464 4.340 0.046 0.000 0.296 56 R C -1.369 174.941 176.300 0.016 0.000 1.052 56 R CA 0.292 56.405 56.100 0.021 0.000 0.988 56 R CB 0.893 31.201 30.300 0.013 0.000 1.025 56 R HN -0.090 8.165 8.270 -0.024 0.000 0.469 57 I N 2.464 123.061 120.570 0.043 0.000 2.534 57 I HA 0.327 4.651 4.170 0.016 -0.143 0.286 57 I C -2.107 174.052 176.117 0.070 0.000 1.094 57 I CA -1.708 59.611 61.300 0.032 0.000 1.055 57 I CB 2.037 40.041 38.000 0.006 0.000 1.225 57 I HN 0.127 8.381 8.210 0.074 0.000 0.435 58 E N 6.950 127.190 120.200 0.066 0.000 2.308 58 E HA 0.658 5.214 4.350 0.109 -0.141 0.275 58 E C -1.776 174.863 176.600 0.065 0.000 0.890 58 E CA -1.380 55.078 56.400 0.096 0.000 0.754 58 E CB 4.464 34.243 29.700 0.131 0.000 1.207 58 E HN -0.107 8.172 8.360 0.045 0.108 0.426 59 G N 3.817 112.655 108.800 0.062 0.000 3.551 59 G HA2 0.236 4.225 3.960 0.049 0.000 0.174 59 G HA3 0.236 4.225 3.960 0.049 0.000 0.174 59 G C -2.301 172.627 174.900 0.047 0.000 1.280 59 G CA 0.704 45.834 45.100 0.051 0.000 1.236 59 G HN 0.851 9.181 8.290 0.067 0.000 0.731 60 D N -1.565 118.858 120.400 0.038 0.000 2.167 60 D HA 0.425 5.283 4.640 0.027 -0.202 0.191 60 D C -2.045 174.270 176.300 0.024 0.000 1.452 60 D CA 0.623 54.640 54.000 0.030 0.000 1.235 60 D CB 0.552 41.370 40.800 0.029 0.000 2.541 60 D HN 0.094 8.488 8.370 0.040 0.000 0.275 61 P HA 0.132 4.564 4.420 0.020 0.000 0.302 61 P C 0.632 177.953 177.300 0.034 0.000 1.301 61 P CA -0.294 62.822 63.100 0.027 0.000 0.745 61 P CB 0.490 32.207 31.700 0.029 0.000 1.331 62 Q N -2.131 117.691 119.800 0.037 0.000 2.439 62 Q HA -0.315 4.046 4.340 0.034 0.000 0.211 62 Q C 2.156 178.206 176.000 0.083 0.000 0.978 62 Q CA 3.123 58.953 55.803 0.046 0.000 0.897 62 Q CB -0.522 28.241 28.738 0.042 0.000 0.956 62 Q HN 0.536 8.825 8.270 0.031 0.000 0.483 63 G N -0.486 108.375 108.800 0.102 0.000 2.422 63 G HA2 -0.263 3.879 3.960 0.304 0.000 0.218 63 G HA3 -0.263 3.966 3.960 0.173 -0.165 0.218 63 G C 0.937 175.918 174.900 0.135 0.000 1.146 63 G CA 1.165 46.378 45.100 0.188 0.000 0.769 63 G HN -0.100 8.172 8.290 0.076 0.063 0.547 64 V N 2.985 122.939 119.914 0.068 0.000 2.323 64 V HA -0.331 3.799 4.120 0.017 0.000 0.244 64 V C 1.163 177.256 176.094 -0.003 0.000 1.041 64 V CA 3.189 65.505 62.300 0.026 0.000 1.025 64 V CB 0.283 32.122 31.823 0.026 0.000 0.656 64 V HN -0.657 7.560 8.190 0.063 0.011 0.451 65 Q N -1.587 118.216 119.800 0.006 0.000 2.230 65 Q HA -0.354 3.974 4.340 -0.021 0.000 0.202 65 Q C 2.329 178.324 176.000 -0.007 0.000 0.963 65 Q CA 2.818 58.617 55.803 -0.008 0.000 0.866 65 Q CB -0.697 28.039 28.738 -0.004 0.000 0.931 65 Q HN -0.412 7.869 8.270 0.019 0.000 0.452 66 Q N 1.087 120.900 119.800 0.021 0.000 2.008 66 Q HA -0.248 4.111 4.340 0.031 0.000 0.196 66 Q C 2.119 178.061 176.000 -0.097 0.000 0.973 66 Q CA 2.791 58.617 55.803 0.038 0.000 0.826 66 Q CB 0.033 28.872 28.738 0.168 0.000 0.894 66 Q HN 0.303 8.477 8.270 0.048 0.124 0.439 67 A N -1.120 121.544 122.820 -0.260 0.000 2.024 67 A HA -0.317 3.343 4.320 -1.101 0.000 0.220 67 A C 1.750 179.147 177.584 -0.313 0.000 1.164 67 A CA 3.241 54.876 52.037 -0.671 0.000 0.643 67 A CB -0.902 17.663 19.000 -0.725 0.000 0.806 67 A HN 0.167 8.151 8.150 -0.085 0.115 0.451 68 K N -1.469 118.837 120.400 -0.157 0.000 2.025 68 K HA -0.325 3.946 4.320 -0.083 0.000 0.207 68 K C 1.957 178.518 176.600 -0.065 0.000 1.049 68 K CA 3.289 59.525 56.287 -0.086 0.000 0.933 68 K CB -0.169 32.303 32.500 -0.047 0.000 0.714 68 K HN -0.294 7.852 8.250 -0.124 0.030 0.438 69 R N -1.607 118.860 120.500 -0.056 0.000 2.148 69 R HA -0.224 4.105 4.340 -0.019 0.000 0.223 69 R C 2.534 178.815 176.300 -0.032 0.000 1.088 69 R CA 3.000 59.083 56.100 -0.030 0.000 0.985 69 R CB -0.039 30.252 30.300 -0.015 0.000 0.880 69 R HN -0.606 7.629 8.270 -0.058 0.000 0.451 70 E N 0.716 120.872 120.200 -0.074 0.000 2.028 70 E HA -0.271 4.068 4.350 -0.019 0.000 0.191 70 E C 2.422 178.993 176.600 -0.048 0.000 0.988 70 E CA 3.408 59.767 56.400 -0.069 0.000 0.799 70 E CB -0.187 29.416 29.700 -0.161 0.000 0.755 70 E HN 0.087 8.257 8.360 -0.116 0.120 0.447 71 L N -0.867 120.308 121.223 -0.080 0.000 2.017 71 L HA -0.319 4.055 4.340 -0.013 -0.042 0.208 71 L C 2.277 179.188 176.870 0.068 0.000 1.073 71 L CA 3.349 58.178 54.840 -0.017 0.000 0.745 71 L CB -0.028 42.007 42.059 -0.040 0.000 0.894 71 L HN -0.224 7.921 8.230 -0.140 0.000 0.432 72 L N -3.442 117.805 121.223 0.041 0.000 2.131 72 L HA -0.326 4.065 4.340 0.086 0.000 0.210 72 L C 1.498 178.402 176.870 0.056 0.000 1.092 72 L CA 2.474 57.347 54.840 0.055 0.000 0.759 72 L CB 0.186 42.256 42.059 0.019 0.000 0.903 72 L HN -0.456 7.775 8.230 0.002 0.000 0.435 73 E N -1.084 119.141 120.200 0.042 0.000 2.033 73 E HA -0.183 4.188 4.350 0.035 0.000 0.197 73 E C 1.524 178.162 176.600 0.063 0.000 0.955 73 E CA 1.533 57.957 56.400 0.041 0.000 0.855 73 E CB 0.550 30.264 29.700 0.024 0.000 0.841 73 E HN -0.482 7.779 8.360 0.025 0.114 0.476 74 L N -1.815 119.438 121.223 0.050 0.000 2.093 74 L HA -0.146 4.226 4.340 0.054 0.000 0.208 74 L C 0.860 177.773 176.870 0.071 0.000 1.085 74 L CA 0.974 55.846 54.840 0.052 0.000 0.755 74 L CB 0.399 42.479 42.059 0.036 0.000 0.904 74 L HN -0.296 7.955 8.230 0.035 0.000 0.435 75 A N -4.106 118.758 122.820 0.074 0.000 2.832 75 A HA -0.407 3.957 4.320 0.064 -0.006 0.280 75 A C -0.845 176.718 177.584 -0.035 0.000 1.464 75 A CA 0.265 52.348 52.037 0.076 0.000 0.804 75 A CB -1.796 17.379 19.000 0.292 0.000 1.020 75 A HN -0.068 7.951 8.150 0.055 0.164 0.563 76 S N 0.000 115.688 115.700 -0.020 0.000 0.000 76 S HA 0.000 4.468 4.470 -0.003 0.000 0.000 76 S CA 0.000 58.182 58.200 -0.031 0.000 0.000 76 S CB 0.000 63.165 63.200 -0.058 0.000 0.000 76 S HN 0.000 8.290 8.310 0.001 0.020 0.000