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 3ofr_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 0.227 1 M C 0.000 176.345 176.300 0.076 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 Y N 1.073 121.397 120.300 0.040 0.000 2.698 2 Y HA 1.075 5.625 4.550 0.000 0.000 0.332 2 Y C -0.845 175.093 175.900 0.064 0.000 1.119 2 Y CA -0.729 57.404 58.100 0.055 0.000 1.109 2 Y CB 0.837 39.331 38.460 0.058 0.000 1.308 2 Y HN 0.927 9.207 8.280 0.000 0.000 0.499 3 A N 0.443 123.451 122.820 0.312 0.000 2.588 3 A HA 0.806 5.126 4.320 -0.000 0.000 0.290 3 A C -1.486 176.315 177.584 0.362 0.000 1.136 3 A CA -0.296 51.890 52.037 0.248 0.000 0.681 3 A CB 1.294 20.366 19.000 0.121 0.000 1.282 3 A HN 1.688 9.838 8.150 0.000 0.000 0.421 4 V N -1.217 118.882 119.914 0.308 0.000 2.680 4 V HA 0.994 5.114 4.120 -0.000 0.000 0.309 4 V C -0.775 175.531 176.094 0.353 0.000 1.052 4 V CA -0.768 61.709 62.300 0.294 0.000 0.908 4 V CB 0.959 32.896 31.823 0.191 0.000 1.001 4 V HN 1.813 10.003 8.190 0.000 0.000 0.431 5 F N 1.026 121.012 119.950 0.060 0.000 2.641 5 F HA 0.752 5.279 4.527 -0.000 0.000 0.308 5 F C -0.882 174.918 175.800 -0.001 0.000 1.105 5 F CA -1.206 56.797 58.000 0.004 0.000 0.964 5 F CB 1.885 40.843 39.000 -0.069 0.000 1.294 5 F HN 0.701 9.001 8.300 0.000 0.000 0.442 6 Q N 1.992 121.759 119.800 -0.055 0.000 2.295 6 Q HA 0.519 4.859 4.340 -0.000 0.000 0.259 6 Q C -0.014 175.894 176.000 -0.153 0.000 0.976 6 Q CA 0.715 56.442 55.803 -0.126 0.000 0.923 6 Q CB 1.459 30.209 28.738 0.021 0.000 1.185 6 Q HN 0.909 9.179 8.270 0.000 0.000 0.410 7 S N 1.649 117.220 115.700 -0.215 0.000 2.590 7 S HA 0.209 4.679 4.470 -0.000 0.000 0.281 7 S C 1.257 175.872 174.600 0.025 0.000 1.068 7 S CA 0.435 58.566 58.200 -0.116 0.000 1.193 7 S CB -0.055 62.956 63.200 -0.316 0.000 1.040 7 S HN 0.734 9.044 8.310 0.000 0.000 0.544 8 G N 0.488 109.351 108.800 0.106 0.000 2.453 8 G HA2 0.410 4.370 3.960 -0.000 0.000 0.215 8 G HA3 0.410 4.370 3.960 -0.000 0.000 0.215 8 G C 1.128 176.061 174.900 0.055 0.000 1.147 8 G CA 0.628 45.788 45.100 0.100 0.000 0.802 8 G HN 1.487 9.777 8.290 0.000 0.000 0.535 9 G N -1.476 107.334 108.800 0.017 0.000 2.183 9 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.168 9 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.168 9 G C 0.038 174.914 174.900 -0.040 0.000 1.008 9 G CA 0.241 45.344 45.100 0.005 0.000 0.677 9 G HN 0.593 8.883 8.290 0.000 0.000 0.498 10 K N -0.241 120.107 120.400 -0.087 0.000 2.439 10 K HA 0.816 5.136 4.320 -0.000 0.000 0.260 10 K C -0.112 176.223 176.600 -0.442 0.000 1.032 10 K CA -0.585 55.567 56.287 -0.225 0.000 0.882 10 K CB 1.259 33.627 32.500 -0.220 0.000 1.420 10 K HN 0.255 8.505 8.250 0.000 0.000 0.455 11 Q N 0.129 119.541 119.800 -0.646 0.000 2.416 11 Q HA 0.587 4.927 4.340 -0.000 0.000 0.279 11 Q C -1.257 174.080 176.000 -1.105 0.000 1.101 11 Q CA -1.017 54.362 55.803 -0.707 0.000 0.830 11 Q CB 2.197 30.749 28.738 -0.311 0.000 1.402 11 Q HN 0.528 8.798 8.270 0.000 0.000 0.445 12 H N -0.464 118.369 119.070 -0.395 0.000 3.017 12 H HA 0.302 4.858 4.556 -0.000 0.000 0.340 12 H C -1.354 173.938 175.328 -0.061 0.000 1.014 12 H CA -0.730 55.163 56.048 -0.259 0.000 1.341 12 H CB 1.303 30.841 29.762 -0.373 0.000 1.739 12 H HN 0.372 8.652 8.280 0.000 0.000 0.506 13 R N 2.486 123.034 120.500 0.079 0.000 2.389 13 R HA 0.614 4.954 4.340 -0.000 0.000 0.295 13 R C -1.295 175.097 176.300 0.153 0.000 1.075 13 R CA -0.355 55.810 56.100 0.108 0.000 1.005 13 R CB 0.509 30.777 30.300 -0.052 0.000 0.987 13 R HN 0.449 8.719 8.270 0.000 0.000 0.452 14 V N 3.069 123.124 119.914 0.235 0.000 3.048 14 V HA 0.398 4.518 4.120 -0.000 0.000 0.303 14 V C -1.179 175.049 176.094 0.223 0.000 1.214 14 V CA -0.561 61.875 62.300 0.227 0.000 0.984 14 V CB 2.908 34.916 31.823 0.309 0.000 1.054 14 V HN 0.957 9.147 8.190 0.000 0.000 0.430 15 S N 2.063 117.860 115.700 0.161 0.000 2.599 15 S HA 0.531 5.001 4.470 -0.000 0.000 0.294 15 S C -0.960 173.692 174.600 0.088 0.000 1.094 15 S CA -0.890 57.392 58.200 0.136 0.000 0.931 15 S CB 1.847 65.130 63.200 0.137 0.000 1.093 15 S HN 0.847 9.157 8.310 0.000 0.000 0.488 16 E N 0.324 120.562 120.200 0.064 0.000 2.392 16 E HA 0.440 4.790 4.350 -0.000 0.000 0.264 16 E C 0.976 177.598 176.600 0.037 0.000 1.024 16 E CA 0.069 56.492 56.400 0.040 0.000 0.903 16 E CB 0.101 29.814 29.700 0.022 0.000 0.963 16 E HN 0.944 9.304 8.360 0.000 0.000 0.432 17 G N 2.240 111.058 108.800 0.029 0.000 2.258 17 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.233 17 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.233 17 G C 0.225 175.145 174.900 0.032 0.000 1.006 17 G CA 0.357 45.472 45.100 0.026 0.000 0.620 17 G HN 0.697 8.987 8.290 0.000 0.000 0.511 18 Q N 1.598 121.424 119.800 0.044 0.000 2.267 18 Q HA 0.589 4.929 4.340 -0.000 0.000 0.255 18 Q C -0.364 175.669 176.000 0.055 0.000 0.923 18 Q CA 0.068 55.901 55.803 0.050 0.000 0.925 18 Q CB 0.717 29.492 28.738 0.062 0.000 1.195 18 Q HN 0.219 8.489 8.270 0.000 0.000 0.417 19 T N 3.229 117.811 114.554 0.047 0.000 2.909 19 T HA 0.477 4.827 4.350 -0.000 0.000 0.286 19 T C -0.525 174.207 174.700 0.054 0.000 1.002 19 T CA -0.578 61.552 62.100 0.051 0.000 1.074 19 T CB 1.354 70.246 68.868 0.040 0.000 0.984 19 T HN 0.574 8.814 8.240 0.000 0.000 0.495 20 V N 1.773 121.725 119.914 0.062 0.000 2.925 20 V HA 0.717 4.837 4.120 -0.000 0.000 0.311 20 V C -0.733 175.383 176.094 0.037 0.000 1.104 20 V CA -1.429 60.895 62.300 0.041 0.000 0.954 20 V CB 2.043 33.881 31.823 0.024 0.000 1.022 20 V HN 0.836 9.026 8.190 0.000 0.000 0.427 21 R N 3.794 124.304 120.500 0.017 0.000 2.202 21 R HA 0.673 5.013 4.340 -0.000 0.000 0.334 21 R C -0.894 175.434 176.300 0.046 0.000 1.036 21 R CA -0.463 55.667 56.100 0.050 0.000 0.878 21 R CB 0.732 31.009 30.300 -0.038 0.000 1.067 21 R HN 0.890 9.160 8.270 0.000 0.000 0.457 22 L N 2.370 123.653 121.223 0.099 0.000 2.365 22 L HA 0.381 4.721 4.340 -0.000 0.000 0.267 22 L C 0.772 177.757 176.870 0.193 0.000 1.033 22 L CA -1.108 53.777 54.840 0.076 0.000 0.802 22 L CB 1.132 43.231 42.059 0.066 0.000 1.267 22 L HN 0.549 8.779 8.230 0.000 0.000 0.457 23 E N 0.843 121.148 120.200 0.175 0.000 2.455 23 E HA 0.007 4.357 4.350 -0.000 0.000 0.259 23 E C -0.227 176.504 176.600 0.219 0.000 1.245 23 E CA 0.099 56.622 56.400 0.205 0.000 1.013 23 E CB 0.400 30.195 29.700 0.158 0.000 0.978 23 E HN 0.327 8.687 8.360 0.000 0.000 0.479 24 K N 0.147 120.675 120.400 0.214 0.000 2.344 24 K HA 0.088 4.408 4.320 -0.000 0.000 0.260 24 K C -0.588 176.097 176.600 0.142 0.000 0.988 24 K CA -0.085 56.309 56.287 0.179 0.000 0.909 24 K CB 0.248 32.810 32.500 0.103 0.000 0.968 24 K HN 0.072 8.322 8.250 0.000 0.000 0.505 25 L N 3.055 124.356 121.223 0.129 0.000 2.727 25 L HA 0.085 4.425 4.340 -0.000 0.000 0.255 25 L C -0.057 176.871 176.870 0.097 0.000 0.983 25 L CA -0.028 54.899 54.840 0.145 0.000 0.945 25 L CB 1.295 43.486 42.059 0.220 0.000 1.242 25 L HN 0.700 8.930 8.230 0.000 0.000 0.449 26 D N 3.072 123.470 120.400 -0.003 0.000 2.192 26 D HA -0.173 4.467 4.640 -0.000 0.000 0.189 26 D C 1.023 177.318 176.300 -0.010 0.000 1.007 26 D CA 1.480 55.439 54.000 -0.067 0.000 0.859 26 D CB -0.057 40.709 40.800 -0.058 0.000 0.936 26 D HN 0.407 8.777 8.370 0.000 0.000 0.447 27 I N 1.669 122.267 120.570 0.045 0.000 3.258 27 I HA -0.203 3.967 4.170 -0.000 0.000 0.283 27 I C 0.918 177.120 176.117 0.142 0.000 1.046 27 I CA 0.043 61.382 61.300 0.065 0.000 2.198 27 I CB -1.658 36.375 38.000 0.054 0.000 1.007 27 I HN -0.082 8.128 8.210 0.000 0.000 0.391 28 A N 5.931 128.797 122.820 0.078 0.000 2.483 28 A HA 0.187 4.507 4.320 -0.000 0.000 0.238 28 A C 1.743 179.392 177.584 0.107 0.000 1.070 28 A CA 0.321 52.417 52.037 0.098 0.000 0.770 28 A CB 0.023 19.041 19.000 0.031 0.000 1.008 28 A HN 0.859 9.009 8.150 0.000 0.000 0.497 29 T N 2.038 116.674 114.554 0.137 0.000 2.771 29 T HA -0.263 4.087 4.350 -0.000 0.000 0.262 29 T C 1.573 176.262 174.700 -0.017 0.000 1.027 29 T CA 2.476 64.604 62.100 0.046 0.000 1.159 29 T CB -0.223 68.683 68.868 0.063 0.000 0.844 29 T HN 1.036 9.276 8.240 0.000 0.000 0.478 30 G N -0.086 108.712 108.800 -0.002 0.000 2.944 30 G HA2 0.236 4.196 3.960 -0.000 0.000 0.220 30 G HA3 0.236 4.196 3.960 -0.000 0.000 0.220 30 G C 0.538 175.424 174.900 -0.023 0.000 1.100 30 G CA -0.321 44.770 45.100 -0.016 0.000 0.780 30 G HN 0.415 8.705 8.290 0.000 0.000 0.539 31 E N 0.251 120.439 120.200 -0.021 0.000 3.570 31 E HA 0.355 4.705 4.350 -0.000 0.000 0.298 31 E C -0.495 176.073 176.600 -0.053 0.000 1.489 31 E CA 0.286 56.666 56.400 -0.033 0.000 1.457 31 E CB 0.346 30.030 29.700 -0.027 0.000 1.247 31 E HN -0.007 8.353 8.360 0.000 0.000 0.778 32 T N 1.104 115.615 114.554 -0.071 0.000 2.906 32 T HA 0.317 4.667 4.350 -0.000 0.000 0.302 32 T C -0.423 174.183 174.700 -0.155 0.000 1.002 32 T CA -0.639 61.398 62.100 -0.106 0.000 0.988 32 T CB 0.906 69.717 68.868 -0.095 0.000 0.972 32 T HN 0.355 8.595 8.240 0.000 0.000 0.447 33 V N 0.944 120.720 119.914 -0.230 0.000 2.997 33 V HA 0.757 4.877 4.120 -0.000 0.000 0.311 33 V C -0.179 175.607 176.094 -0.513 0.000 1.066 33 V CA -0.670 61.410 62.300 -0.366 0.000 1.039 33 V CB 1.768 33.296 31.823 -0.492 0.000 1.081 33 V HN 0.919 9.109 8.190 0.000 0.000 0.467 34 E N 1.633 121.487 120.200 -0.577 0.000 2.409 34 E HA 0.408 4.758 4.350 -0.000 0.000 0.259 34 E C -1.869 174.466 176.600 -0.442 0.000 0.932 34 E CA -0.594 55.539 56.400 -0.444 0.000 0.809 34 E CB 1.026 30.587 29.700 -0.230 0.000 1.341 34 E HN 0.670 9.030 8.360 0.000 0.000 0.405 35 F N 2.319 122.160 119.950 -0.182 0.000 2.438 35 F HA 0.358 4.885 4.527 -0.000 0.000 0.360 35 F C 0.976 176.680 175.800 -0.160 0.000 1.118 35 F CA -0.426 57.464 58.000 -0.184 0.000 1.164 35 F CB 1.483 40.258 39.000 -0.375 0.000 1.131 35 F HN 0.515 8.815 8.300 0.000 0.000 0.527 36 A N 2.825 125.662 122.820 0.029 0.000 2.630 36 A HA 0.480 4.800 4.320 -0.000 0.000 0.290 36 A C -0.316 177.201 177.584 -0.111 0.000 1.267 36 A CA -0.326 51.687 52.037 -0.041 0.000 0.950 36 A CB -0.566 18.408 19.000 -0.043 0.000 1.144 36 A HN 0.558 8.708 8.150 0.000 0.000 0.527 37 E N -0.207 119.885 120.200 -0.181 0.000 3.011 37 E HA 0.359 4.709 4.350 -0.000 0.000 0.315 37 E C -0.631 175.775 176.600 -0.324 0.000 1.176 37 E CA -0.603 55.482 56.400 -0.524 0.000 0.819 37 E CB -0.550 28.478 29.700 -1.119 0.000 1.508 37 E HN 0.416 8.776 8.360 0.000 0.000 0.381 38 V N 0.986 120.874 119.914 -0.043 0.000 2.539 38 V HA 0.448 4.568 4.120 -0.000 0.000 0.292 38 V C 0.484 176.705 176.094 0.213 0.000 1.045 38 V CA -0.759 61.610 62.300 0.115 0.000 0.945 38 V CB 0.892 32.780 31.823 0.107 0.000 0.993 38 V HN 0.661 8.851 8.190 0.000 0.000 0.464 39 L N 3.483 124.859 121.223 0.255 0.000 2.628 39 L HA 0.534 4.874 4.340 -0.000 0.000 0.229 39 L C 0.395 177.371 176.870 0.176 0.000 1.137 39 L CA 0.287 55.290 54.840 0.272 0.000 0.909 39 L CB -0.291 41.925 42.059 0.262 0.000 1.137 39 L HN 0.822 9.052 8.230 0.000 0.000 0.470 40 M N 1.037 120.728 119.600 0.153 0.000 2.689 40 M HA 0.390 4.870 4.480 -0.000 0.000 0.274 40 M C -2.481 173.858 176.300 0.065 0.000 0.962 40 M CA -0.283 55.080 55.300 0.105 0.000 0.838 40 M CB 2.255 34.929 32.600 0.124 0.000 1.784 40 M HN 0.020 8.310 8.290 0.000 0.000 0.568 41 I N 2.440 123.001 120.570 -0.015 0.000 2.865 41 I HA 0.955 5.125 4.170 -0.000 0.000 0.302 41 I C -0.719 175.259 176.117 -0.232 0.000 1.140 41 I CA -0.860 60.371 61.300 -0.114 0.000 1.021 41 I CB 2.358 40.319 38.000 -0.063 0.000 1.233 41 I HN 0.812 9.022 8.210 0.000 0.000 0.427 42 A N 3.501 126.063 122.820 -0.430 0.000 2.540 42 A HA 0.565 4.885 4.320 -0.000 0.000 0.297 42 A C -1.444 175.939 177.584 -0.334 0.000 1.056 42 A CA -0.627 51.160 52.037 -0.417 0.000 0.700 42 A CB 1.484 20.143 19.000 -0.568 0.000 1.280 42 A HN 0.875 9.025 8.150 0.000 0.000 0.398 43 N N 0.881 119.486 118.700 -0.158 0.000 2.336 43 N HA 0.286 5.026 4.740 -0.000 0.000 0.191 43 N C 1.451 176.941 175.510 -0.033 0.000 1.266 43 N CA 0.162 53.164 53.050 -0.080 0.000 1.082 43 N CB 0.380 38.838 38.487 -0.048 0.000 1.349 43 N HN 0.658 9.038 8.380 0.000 0.000 0.442 44 G N -0.373 108.417 108.800 -0.016 0.000 2.719 44 G HA2 0.063 4.023 3.960 -0.000 0.000 0.211 44 G HA3 0.063 4.023 3.960 -0.000 0.000 0.211 44 G C 0.145 175.043 174.900 -0.004 0.000 1.140 44 G CA 0.351 45.452 45.100 0.002 0.000 0.790 44 G HN 0.168 8.458 8.290 0.000 0.000 0.529 45 E N 0.692 120.881 120.200 -0.018 0.000 2.244 45 E HA 0.344 4.694 4.350 -0.000 0.000 0.260 45 E C -0.871 175.710 176.600 -0.031 0.000 0.884 45 E CA -0.435 55.955 56.400 -0.017 0.000 0.777 45 E CB 2.297 31.991 29.700 -0.010 0.000 1.197 45 E HN 0.400 8.760 8.360 0.000 0.000 0.416 46 E N 1.635 121.818 120.200 -0.028 0.000 2.393 46 E HA 0.478 4.828 4.350 -0.000 0.000 0.265 46 E C -1.264 175.323 176.600 -0.022 0.000 0.941 46 E CA -1.001 55.372 56.400 -0.046 0.000 0.801 46 E CB 1.594 31.245 29.700 -0.080 0.000 1.313 46 E HN 0.082 8.442 8.360 0.000 0.000 0.435 47 V N 2.521 122.420 119.914 -0.024 0.000 2.325 47 V HA 0.280 4.400 4.120 -0.000 0.000 0.280 47 V C -0.962 175.143 176.094 0.018 0.000 1.016 47 V CA -0.794 61.505 62.300 -0.001 0.000 0.818 47 V CB 0.859 32.681 31.823 -0.002 0.000 1.019 47 V HN 0.602 8.792 8.190 0.000 0.000 0.434 48 K N 5.350 125.765 120.400 0.026 0.000 2.143 48 K HA 0.526 4.846 4.320 -0.000 0.000 0.272 48 K C 0.026 176.651 176.600 0.041 0.000 1.001 48 K CA -0.643 55.668 56.287 0.039 0.000 0.915 48 K CB 0.720 33.240 32.500 0.035 0.000 1.047 48 K HN 0.630 8.880 8.250 0.000 0.000 0.458 49 I N 0.317 120.920 120.570 0.056 0.000 2.755 49 I HA 0.098 4.268 4.170 -0.000 0.000 0.303 49 I C 1.002 177.125 176.117 0.011 0.000 1.168 49 I CA -0.064 61.266 61.300 0.049 0.000 1.588 49 I CB -0.537 37.506 38.000 0.071 0.000 1.509 49 I HN 0.818 9.028 8.210 0.000 0.000 0.734 50 G N 5.776 114.582 108.800 0.011 0.000 2.547 50 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.221 50 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.221 50 G C 0.815 175.703 174.900 -0.020 0.000 1.140 50 G CA 1.440 46.540 45.100 -0.001 0.000 0.760 50 G HN 0.680 8.970 8.290 0.000 0.000 0.583 51 V N -2.991 116.904 119.914 -0.031 0.000 3.420 51 V HA 0.633 4.753 4.120 -0.000 0.000 0.295 51 V C -2.555 173.461 176.094 -0.131 0.000 1.201 51 V CA -2.650 59.604 62.300 -0.077 0.000 0.995 51 V CB 1.090 32.867 31.823 -0.075 0.000 1.244 51 V HN -0.032 8.158 8.190 0.000 0.000 0.466 52 P HA 0.429 4.849 4.420 0.000 0.000 0.275 52 P C -1.269 175.778 177.300 -0.422 0.000 1.227 52 P CA 0.293 63.065 63.100 -0.547 0.000 0.781 52 P CB -0.109 30.914 31.700 -1.129 0.000 0.906 53 F N -1.230 118.745 119.950 0.041 0.000 2.144 53 F HA -0.165 4.362 4.527 -0.000 0.000 0.510 53 F C 0.198 176.020 175.800 0.037 0.000 1.277 53 F CA -1.020 57.008 58.000 0.047 0.000 1.638 53 F CB -2.216 36.813 39.000 0.048 0.000 2.620 53 F HN 0.234 8.534 8.300 0.000 0.000 0.724 54 V N 3.481 123.531 119.914 0.226 0.000 2.427 54 V HA 0.319 4.439 4.120 -0.000 0.000 0.268 54 V C 1.301 177.458 176.094 0.105 0.000 1.046 54 V CA 0.049 62.424 62.300 0.125 0.000 0.970 54 V CB 1.119 32.993 31.823 0.086 0.000 1.001 54 V HN 0.931 9.121 8.190 0.000 0.000 0.476 55 D N 5.317 125.768 120.400 0.085 0.000 2.632 55 D HA -0.345 4.295 4.640 -0.000 0.000 0.588 55 D C 1.218 177.553 176.300 0.058 0.000 0.941 55 D CA 2.407 56.446 54.000 0.065 0.000 1.653 55 D CB -0.937 39.888 40.800 0.042 0.000 0.356 55 D HN 1.036 9.406 8.370 0.000 0.000 0.482 56 G N 0.330 109.154 108.800 0.040 0.000 3.735 56 G HA2 0.463 4.423 3.960 -0.000 0.000 0.283 56 G HA3 0.463 4.423 3.960 -0.000 0.000 0.283 56 G C 0.493 175.403 174.900 0.017 0.000 1.007 56 G CA 0.250 45.366 45.100 0.026 0.000 0.821 56 G HN 0.618 8.908 8.290 0.000 0.000 0.505 57 G N 0.136 108.951 108.800 0.026 0.000 2.378 57 G HA2 0.447 4.407 3.960 -0.000 0.000 0.255 57 G HA3 0.447 4.407 3.960 -0.000 0.000 0.255 57 G C -0.655 174.248 174.900 0.004 0.000 1.270 57 G CA -0.030 45.080 45.100 0.016 0.000 0.876 57 G HN 0.350 8.640 8.290 0.000 0.000 0.521 58 V N 3.465 123.372 119.914 -0.012 0.000 3.126 58 V HA 0.774 4.894 4.120 -0.000 0.000 0.314 58 V C -0.671 175.398 176.094 -0.042 0.000 1.138 58 V CA -1.086 61.196 62.300 -0.029 0.000 1.034 58 V CB 2.186 33.983 31.823 -0.042 0.000 1.075 58 V HN 0.622 8.812 8.190 0.000 0.000 0.442 59 I N 2.897 123.426 120.570 -0.068 0.000 2.619 59 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 59 I C -0.780 175.244 176.117 -0.155 0.000 1.100 59 I CA -0.735 60.507 61.300 -0.098 0.000 1.043 59 I CB 2.275 40.188 38.000 -0.144 0.000 1.239 59 I HN 0.500 8.710 8.210 0.000 0.000 0.420 60 K N 4.479 124.797 120.400 -0.136 0.000 2.259 60 K HA 0.901 5.221 4.320 -0.000 0.000 0.252 60 K C -1.039 175.473 176.600 -0.146 0.000 0.936 60 K CA -0.623 55.561 56.287 -0.172 0.000 0.810 60 K CB 2.716 35.145 32.500 -0.119 0.000 1.143 60 K HN 0.684 8.934 8.250 0.000 0.000 0.427 61 A N 1.889 124.597 122.820 -0.188 0.000 2.606 61 A HA 0.395 4.715 4.320 -0.000 0.000 0.293 61 A C -1.669 175.850 177.584 -0.108 0.000 1.082 61 A CA -0.948 51.026 52.037 -0.105 0.000 0.685 61 A CB 1.240 20.220 19.000 -0.032 0.000 1.284 61 A HN 0.813 8.963 8.150 0.000 0.000 0.408 62 E N 0.827 120.991 120.200 -0.060 0.000 2.151 62 E HA 0.544 4.894 4.350 -0.000 0.000 0.275 62 E C 0.076 176.649 176.600 -0.045 0.000 0.936 62 E CA -0.824 55.541 56.400 -0.058 0.000 0.777 62 E CB 1.786 31.460 29.700 -0.044 0.000 1.108 62 E HN 1.165 9.525 8.360 0.000 0.000 0.401 63 V N 2.477 122.356 119.914 -0.059 0.000 3.287 63 V HA 0.197 4.317 4.120 -0.000 0.000 0.306 63 V C -0.217 175.825 176.094 -0.086 0.000 1.103 63 V CA -0.010 62.240 62.300 -0.084 0.000 1.159 63 V CB 1.086 32.832 31.823 -0.127 0.000 1.036 63 V HN 0.644 8.834 8.190 0.000 0.000 0.487 64 V N 4.716 124.561 119.914 -0.114 0.000 3.161 64 V HA 0.656 4.776 4.120 -0.000 0.000 0.263 64 V C -0.038 176.020 176.094 -0.061 0.000 0.838 64 V CA 0.177 62.443 62.300 -0.058 0.000 1.057 64 V CB 0.110 31.925 31.823 -0.014 0.000 0.943 64 V HN 2.472 10.662 8.190 0.000 0.000 0.500 65 A N 2.492 125.255 122.820 -0.095 0.000 2.434 65 A HA -0.059 4.261 4.320 -0.000 0.000 0.686 65 A C -0.298 177.178 177.584 -0.179 0.000 0.139 65 A CA 0.221 52.219 52.037 -0.066 0.000 0.029 65 A CB -0.716 18.301 19.000 0.028 0.000 3.971 65 A HN 0.833 8.983 8.150 0.000 0.000 0.548 66 H N 0.574 119.615 119.070 -0.048 0.000 2.508 66 H HA 0.780 5.336 4.556 -0.000 0.000 0.344 66 H C 0.817 175.936 175.328 -0.347 0.000 1.192 66 H CA 0.506 56.445 56.048 -0.182 0.000 1.290 66 H CB 1.885 31.606 29.762 -0.069 0.000 1.571 66 H HN 1.554 9.834 8.280 0.000 0.000 0.555 67 G N 0.081 108.421 108.800 -0.767 0.000 2.550 67 G HA2 0.413 4.373 3.960 -0.000 0.000 0.293 67 G HA3 0.413 4.373 3.960 -0.000 0.000 0.293 67 G C -1.351 173.085 174.900 -0.773 0.000 1.402 67 G CA -0.867 43.745 45.100 -0.813 0.000 0.784 67 G HN 0.405 8.695 8.290 0.000 0.000 0.482 68 R N -0.071 120.275 120.500 -0.256 0.000 2.476 68 R HA 0.526 4.866 4.340 -0.000 0.000 0.305 68 R C 0.581 176.939 176.300 0.096 0.000 0.965 68 R CA -0.523 55.411 56.100 -0.276 0.000 0.867 68 R CB 1.902 31.741 30.300 -0.769 0.000 1.176 68 R HN 0.804 9.074 8.270 0.000 0.000 0.447 69 G N 1.688 110.581 108.800 0.154 0.000 2.771 69 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.242 69 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.242 69 G C -0.191 174.675 174.900 -0.056 0.000 1.233 69 G CA -0.387 44.717 45.100 0.007 0.000 0.858 69 G HN 0.570 8.860 8.290 0.000 0.000 0.591 70 E N 0.065 120.231 120.200 -0.057 0.000 2.417 70 E HA 0.031 4.381 4.350 -0.000 0.000 0.261 70 E C 0.647 177.215 176.600 -0.054 0.000 1.000 70 E CA 0.059 56.427 56.400 -0.053 0.000 0.919 70 E CB 0.518 30.192 29.700 -0.043 0.000 0.955 70 E HN 0.403 8.763 8.360 0.000 0.000 0.455 71 K N 1.952 122.314 120.400 -0.062 0.000 2.591 71 K HA -0.062 4.258 4.320 -0.000 0.000 0.280 71 K C -0.471 176.119 176.600 -0.016 0.000 0.964 71 K CA 0.119 56.374 56.287 -0.053 0.000 1.014 71 K CB 0.414 32.887 32.500 -0.045 0.000 0.877 71 K HN 0.296 8.546 8.250 0.000 0.000 0.502 72 V N 0.659 120.582 119.914 0.015 0.000 2.962 72 V HA 0.571 4.691 4.120 -0.000 0.000 0.313 72 V C -1.390 174.729 176.094 0.042 0.000 1.099 72 V CA -1.033 61.286 62.300 0.032 0.000 0.971 72 V CB 2.077 33.932 31.823 0.053 0.000 1.028 72 V HN 0.643 8.833 8.190 0.000 0.000 0.430 73 K N 3.351 123.767 120.400 0.026 0.000 2.183 73 K HA 0.586 4.906 4.320 -0.000 0.000 0.274 73 K C -1.200 175.414 176.600 0.023 0.000 1.009 73 K CA -0.485 55.815 56.287 0.021 0.000 0.888 73 K CB 1.760 34.264 32.500 0.007 0.000 1.078 73 K HN 0.651 8.901 8.250 0.000 0.000 0.459 74 I N 3.176 123.761 120.570 0.026 0.000 2.312 74 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 74 I C -0.194 175.933 176.117 0.016 0.000 1.008 74 I CA -0.756 60.557 61.300 0.021 0.000 1.226 74 I CB 1.301 39.314 38.000 0.022 0.000 1.371 74 I HN 0.135 8.345 8.210 0.000 0.000 0.468 75 V N 7.504 127.428 119.914 0.018 0.000 2.417 75 V HA 0.505 4.625 4.120 -0.000 0.000 0.291 75 V C -0.061 176.062 176.094 0.047 0.000 1.024 75 V CA -0.897 61.416 62.300 0.022 0.000 0.861 75 V CB 1.583 33.412 31.823 0.011 0.000 0.985 75 V HN 0.583 8.773 8.190 0.000 0.000 0.436 76 K N 5.007 125.435 120.400 0.047 0.000 2.345 76 K HA 0.687 5.007 4.320 -0.000 0.000 0.255 76 K C -1.441 175.218 176.600 0.097 0.000 0.934 76 K CA -0.575 55.763 56.287 0.086 0.000 0.801 76 K CB 2.731 35.282 32.500 0.084 0.000 1.137 76 K HN 0.538 8.788 8.250 0.000 0.000 0.424 77 F N 2.161 122.108 119.950 -0.004 0.000 2.787 77 F HA 0.297 4.824 4.527 -0.000 0.000 0.340 77 F C -1.319 174.540 175.800 0.098 0.000 1.232 77 F CA -0.680 57.314 58.000 -0.011 0.000 1.051 77 F CB 1.415 40.404 39.000 -0.018 0.000 1.330 77 F HN 0.410 8.710 8.300 0.000 0.000 0.522 78 R N 6.105 126.511 120.500 -0.157 0.000 2.233 78 R HA 0.399 4.739 4.340 -0.000 0.000 0.334 78 R C -0.265 175.891 176.300 -0.240 0.000 1.037 78 R CA -0.675 55.408 56.100 -0.029 0.000 0.920 78 R CB 0.449 30.825 30.300 0.128 0.000 1.137 78 R HN 0.734 9.004 8.270 0.000 0.000 0.492 79 R N 3.243 123.697 120.500 -0.077 0.000 2.640 79 R HA 0.037 4.377 4.340 -0.000 0.000 0.270 79 R C -0.348 175.933 176.300 -0.031 0.000 1.024 79 R CA 0.178 56.268 56.100 -0.017 0.000 1.085 79 R CB 0.338 30.758 30.300 0.201 0.000 0.963 79 R HN 0.809 9.079 8.270 0.000 0.000 0.426 80 R N -0.346 120.141 120.500 -0.022 0.000 4.010 80 R HA -0.155 4.185 4.340 -0.000 0.000 0.409 80 R C -0.206 176.092 176.300 -0.004 0.000 1.120 80 R CA 1.624 57.723 56.100 -0.002 0.000 1.244 80 R CB -0.929 29.380 30.300 0.015 0.000 1.799 80 R HN 0.580 8.850 8.270 0.000 0.000 0.559 81 K N 0.493 120.881 120.400 -0.019 0.000 2.576 81 K HA 0.097 4.417 4.320 -0.000 0.000 0.209 81 K C -0.129 176.539 176.600 0.113 0.000 1.049 81 K CA -0.319 55.984 56.287 0.026 0.000 1.140 81 K CB -0.225 32.272 32.500 -0.006 0.000 0.871 81 K HN 0.302 8.552 8.250 0.000 0.000 0.479 82 H N 0.181 119.222 119.070 -0.049 0.000 2.626 82 H HA -0.281 4.275 4.556 0.000 0.000 0.317 82 H C -1.534 173.813 175.328 0.032 0.000 1.140 82 H CA 0.646 56.678 56.048 -0.025 0.000 1.134 82 H CB -1.816 27.945 29.762 -0.002 0.000 1.486 82 H HN 0.429 8.709 8.280 0.000 0.000 0.417 83 Y N 0.754 120.939 120.300 -0.192 0.000 2.482 83 Y HA 0.615 5.165 4.550 -0.000 0.000 0.334 83 Y C -1.192 174.561 175.900 -0.245 0.000 1.091 83 Y CA -0.315 57.653 58.100 -0.220 0.000 1.027 83 Y CB 1.177 39.539 38.460 -0.165 0.000 1.306 83 Y HN 0.500 8.780 8.280 0.000 0.000 0.446 84 R N 3.394 123.247 120.500 -1.078 0.000 3.112 84 R HA 0.556 4.896 4.340 -0.000 0.000 0.271 84 R C -2.379 173.548 176.300 -0.621 0.000 1.008 84 R CA -1.367 54.210 56.100 -0.871 0.000 0.903 84 R CB 1.126 31.266 30.300 -0.268 0.000 1.267 84 R HN 0.619 8.889 8.270 0.000 0.000 0.514 85 K N 1.192 121.345 120.400 -0.410 0.000 2.532 85 K HA 0.453 4.773 4.320 -0.000 0.000 0.265 85 K C -1.207 175.342 176.600 -0.086 0.000 0.948 85 K CA -1.132 55.039 56.287 -0.192 0.000 0.842 85 K CB 2.774 35.189 32.500 -0.143 0.000 1.392 85 K HN 0.625 8.875 8.250 0.000 0.000 0.436 86 Q N 0.894 120.667 119.800 -0.044 0.000 2.348 86 Q HA 0.366 4.706 4.340 -0.000 0.000 0.271 86 Q C -1.434 174.565 176.000 -0.003 0.000 1.067 86 Q CA -1.002 54.792 55.803 -0.015 0.000 0.839 86 Q CB 2.714 31.446 28.738 -0.010 0.000 1.354 86 Q HN 0.579 8.849 8.270 0.000 0.000 0.447 87 Q N 0.082 119.888 119.800 0.011 0.000 2.353 87 Q HA 0.590 4.930 4.340 -0.000 0.000 0.275 87 Q C -1.529 174.494 176.000 0.038 0.000 1.029 87 Q CA -0.620 55.197 55.803 0.024 0.000 0.848 87 Q CB 2.095 30.851 28.738 0.030 0.000 1.390 87 Q HN 0.839 9.109 8.270 0.000 0.000 0.401 88 G N 1.580 110.407 108.800 0.046 0.000 2.372 88 G HA2 0.528 4.488 3.960 -0.000 0.000 0.323 88 G HA3 0.528 4.488 3.960 -0.000 0.000 0.323 88 G C -1.606 173.356 174.900 0.103 0.000 1.152 88 G CA -0.085 45.046 45.100 0.053 0.000 0.906 88 G HN 0.663 8.953 8.290 0.000 0.000 0.460 89 H N 1.052 120.119 119.070 -0.005 0.000 2.894 89 H HA 0.557 5.112 4.556 -0.000 0.000 0.367 89 H C 0.583 175.900 175.328 -0.018 0.000 1.144 89 H CA -0.849 55.197 56.048 -0.004 0.000 1.180 89 H CB 1.855 31.623 29.762 0.011 0.000 1.758 89 H HN 0.395 8.675 8.280 0.000 0.000 0.541 90 R N 1.450 121.424 120.500 -0.877 0.000 2.013 90 R HA 0.181 4.521 4.340 -0.000 0.000 0.198 90 R C -0.632 175.359 176.300 -0.515 0.000 1.407 90 R CA 0.186 55.958 56.100 -0.546 0.000 1.140 90 R CB 0.365 30.423 30.300 -0.403 0.000 1.011 90 R HN 0.676 8.946 8.270 0.000 0.000 0.472 91 Q N -0.517 118.962 119.800 -0.535 0.000 1.918 91 Q HA -0.095 4.245 4.340 -0.000 0.000 0.264 91 Q C -2.012 173.987 176.000 -0.003 0.000 0.661 91 Q CA 0.099 55.829 55.803 -0.122 0.000 0.405 91 Q CB -1.345 27.450 28.738 0.095 0.000 0.492 91 Q HN 0.256 8.526 8.270 0.000 0.000 0.319 92 W N 5.322 126.663 121.300 0.068 0.000 2.170 92 W HA 0.406 5.066 4.660 0.000 0.000 0.342 92 W C 0.763 177.386 176.519 0.172 0.000 1.294 92 W CA 0.754 58.129 57.345 0.050 0.000 1.246 92 W CB 0.406 29.858 29.460 -0.014 0.000 1.156 92 W HN 0.509 8.689 8.180 0.000 0.000 0.572 93 F N 0.541 120.695 119.950 0.340 0.000 2.631 93 F HA 0.726 5.253 4.527 -0.000 0.000 0.308 93 F C -0.519 175.458 175.800 0.296 0.000 1.097 93 F CA -1.442 56.704 58.000 0.244 0.000 0.952 93 F CB 1.121 40.203 39.000 0.137 0.000 1.307 93 F HN 0.201 8.501 8.300 0.000 0.000 0.450 94 T N -0.501 114.246 114.554 0.322 0.000 2.885 94 T HA 0.603 4.953 4.350 -0.000 0.000 0.285 94 T C -1.538 173.321 174.700 0.265 0.000 1.019 94 T CA -0.561 61.657 62.100 0.196 0.000 1.010 94 T CB 1.667 70.668 68.868 0.222 0.000 1.022 94 T HN 0.627 8.867 8.240 0.000 0.000 0.466 95 D N 1.820 122.311 120.400 0.152 0.000 2.308 95 D HA 0.524 5.164 4.640 -0.000 0.000 0.242 95 D C -0.195 176.143 176.300 0.064 0.000 1.059 95 D CA -0.235 53.862 54.000 0.162 0.000 0.830 95 D CB 1.810 42.735 40.800 0.208 0.000 1.161 95 D HN 0.710 9.080 8.370 0.000 0.000 0.494 96 V N 0.291 120.258 119.914 0.089 0.000 2.769 96 V HA 0.523 4.643 4.120 -0.000 0.000 0.312 96 V C 0.817 176.952 176.094 0.069 0.000 1.061 96 V CA -0.679 61.665 62.300 0.074 0.000 0.931 96 V CB 2.777 34.684 31.823 0.140 0.000 1.010 96 V HN 0.375 8.565 8.190 0.000 0.000 0.433 97 K N 1.846 122.269 120.400 0.039 0.000 2.202 97 K HA 0.343 4.663 4.320 -0.000 0.000 0.201 97 K C -0.145 176.476 176.600 0.036 0.000 1.051 97 K CA 0.566 56.873 56.287 0.033 0.000 0.977 97 K CB 0.193 32.702 32.500 0.014 0.000 0.792 97 K HN 0.758 9.008 8.250 0.000 0.000 0.469 98 I N 2.022 122.605 120.570 0.023 0.000 6.895 98 I HA -0.202 3.968 4.170 -0.000 0.000 0.126 98 I C 0.656 176.774 176.117 0.001 0.000 1.832 98 I CA 0.708 62.018 61.300 0.016 0.000 2.037 98 I CB -1.922 36.106 38.000 0.048 0.000 3.561 98 I HN 0.361 8.571 8.210 0.000 0.000 0.169 99 T N 0.839 115.379 114.554 -0.022 0.000 2.990 99 T HA 0.288 4.638 4.350 -0.000 0.000 0.249 99 T C 1.292 175.977 174.700 -0.026 0.000 1.039 99 T CA 0.937 63.024 62.100 -0.021 0.000 1.036 99 T CB 0.739 69.588 68.868 -0.031 0.000 0.994 99 T HN 0.709 8.949 8.240 0.000 0.000 0.489 100 G N 2.303 111.078 108.800 -0.041 0.000 2.937 100 G HA2 0.373 4.333 3.960 -0.000 0.000 0.160 100 G HA3 0.373 4.333 3.960 -0.000 0.000 0.160 100 G C 0.361 175.244 174.900 -0.028 0.000 1.863 100 G CA 0.067 45.139 45.100 -0.046 0.000 0.941 100 G HN 0.801 9.091 8.290 0.000 0.000 0.419 101 I N 0.044 120.595 120.570 -0.031 0.000 6.631 101 I HA -0.183 3.987 4.170 -0.000 0.000 0.126 101 I C -0.308 175.798 176.117 -0.019 0.000 1.826 101 I CA -0.170 61.120 61.300 -0.016 0.000 2.046 101 I CB -2.207 35.795 38.000 0.003 0.000 3.516 101 I HN 0.099 8.309 8.210 0.000 0.000 0.172 102 S N 2.602 118.287 115.700 -0.025 0.000 2.423 102 S HA 0.571 5.041 4.470 -0.000 0.000 0.302 102 S C 1.053 175.643 174.600 -0.016 0.000 1.143 102 S CA -0.050 58.137 58.200 -0.021 0.000 1.080 102 S CB 1.103 64.287 63.200 -0.026 0.000 1.081 102 S HN 0.672 8.982 8.310 0.000 0.000 0.522 103 A N 0.000 122.811 122.820 -0.016 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 103 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 103 A HN 0.000 8.150 8.150 0.000 0.000 0.486