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 1ri9_1_A DATA FIRST_RESID 7 DATA SEQUENCE EKEEKDFRKK FKYDGEIRVL YSTKVTTSIT SKKWGTRDLQ VKPGESLEVI DATA SEQUENCE QTTDDTKVLC RNEEGKYGYV LRSYLAD 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 7 E HA 0.000 4.344 4.350 -0.009 0.000 0.000 7 E C 0.000 176.597 176.600 -0.004 0.000 0.000 7 E CA 0.000 56.395 56.400 -0.008 0.000 0.000 7 E CB 0.000 29.692 29.700 -0.013 0.000 0.000 8 K N 0.195 120.592 120.400 -0.004 0.000 2.360 8 K HA -0.274 4.047 4.320 0.001 0.000 0.201 8 K C 0.956 177.560 176.600 0.006 0.000 1.046 8 K CA 2.418 58.705 56.287 0.000 0.000 0.945 8 K CB -0.112 32.387 32.500 -0.001 0.000 0.750 8 K HN 0.354 8.600 8.250 -0.007 0.000 0.464 9 E N -1.874 118.329 120.200 0.005 0.000 2.204 9 E HA -0.245 4.114 4.350 0.014 0.000 0.194 9 E C 1.803 178.420 176.600 0.028 0.000 0.989 9 E CA 2.873 59.280 56.400 0.012 0.000 0.824 9 E CB -0.660 29.041 29.700 0.002 0.000 0.756 9 E HN -0.084 8.221 8.360 -0.001 0.054 0.477 10 E N -0.524 119.684 120.200 0.013 0.000 2.153 10 E HA -0.310 4.004 4.350 -0.059 0.000 0.194 10 E C 1.893 178.523 176.600 0.049 0.000 0.988 10 E CA 3.326 59.721 56.400 -0.007 0.000 0.811 10 E CB -0.283 29.393 29.700 -0.039 0.000 0.746 10 E HN -0.038 8.170 8.360 0.006 0.156 0.466 11 K N -2.111 118.306 120.400 0.029 0.000 2.148 11 K HA -0.258 4.077 4.320 0.025 0.000 0.204 11 K C 2.446 179.066 176.600 0.035 0.000 1.050 11 K CA 3.001 59.304 56.287 0.027 0.000 0.942 11 K CB -0.253 32.255 32.500 0.014 0.000 0.724 11 K HN -0.699 7.438 8.250 0.017 0.124 0.446 12 D N 0.154 120.579 120.400 0.043 0.000 2.097 12 D HA -0.247 4.419 4.640 0.043 0.000 0.197 12 D C 1.672 178.006 176.300 0.055 0.000 0.984 12 D CA 3.471 57.499 54.000 0.048 0.000 0.826 12 D CB 0.165 40.991 40.800 0.044 0.000 0.973 12 D HN -0.725 7.533 8.370 0.039 0.136 0.460 13 F N 0.888 120.738 119.950 -0.167 0.000 2.084 13 F HA -0.344 3.912 4.527 -0.451 0.000 0.296 13 F C 1.193 176.908 175.800 -0.142 0.000 1.111 13 F CA 3.267 61.029 58.000 -0.397 0.000 1.224 13 F CB 0.485 39.083 39.000 -0.669 0.000 0.991 13 F HN -0.273 8.104 8.300 0.128 0.000 0.471 14 R N -0.344 120.062 120.500 -0.157 0.000 2.159 14 R HA -0.462 3.582 4.340 -0.493 0.000 0.237 14 R C 1.671 177.910 176.300 -0.102 0.000 1.131 14 R CA 3.134 59.112 56.100 -0.203 0.000 0.982 14 R CB -0.238 30.067 30.300 0.009 0.000 0.868 14 R HN 0.485 8.770 8.270 0.211 0.112 0.453 15 K N -1.395 118.987 120.400 -0.031 0.000 2.001 15 K HA -0.281 4.040 4.320 0.001 0.000 0.214 15 K C 2.656 179.271 176.600 0.025 0.000 1.050 15 K CA 2.913 59.206 56.287 0.009 0.000 0.934 15 K CB -0.400 32.117 32.500 0.030 0.000 0.718 15 K HN -0.248 7.775 8.250 -0.014 0.218 0.443 16 K N -1.607 118.844 120.400 0.085 0.000 2.211 16 K HA -0.103 4.244 4.320 0.046 0.000 0.201 16 K C 1.998 178.619 176.600 0.036 0.000 1.052 16 K CA 1.483 57.829 56.287 0.098 0.000 0.973 16 K CB 0.426 33.031 32.500 0.174 0.000 0.766 16 K HN -0.775 7.545 8.250 0.117 0.000 0.466 17 F N -1.839 117.912 119.950 -0.332 0.000 2.696 17 F HA 0.109 4.569 4.527 -0.112 0.000 0.296 17 F C 0.976 176.614 175.800 -0.269 0.000 1.181 17 F CA -2.133 55.608 58.000 -0.431 0.000 1.411 17 F CB -1.138 36.959 39.000 -1.504 0.000 1.014 17 F HN 0.477 8.720 8.300 0.184 0.168 0.512 18 K N 0.367 120.755 120.400 -0.021 0.000 2.638 18 K HA -0.397 4.002 4.320 -0.040 -0.103 0.196 18 K C -0.619 176.001 176.600 0.033 0.000 1.046 18 K CA 0.948 57.228 56.287 -0.011 0.000 0.925 18 K CB -2.011 30.487 32.500 -0.003 0.000 0.773 18 K HN -0.052 8.058 8.250 -0.016 0.130 0.499 19 Y N 0.513 120.790 120.300 -0.038 0.000 2.650 19 Y HA -0.213 4.346 4.550 0.014 0.000 0.331 19 Y C -0.692 175.240 175.900 0.053 0.000 1.165 19 Y CA -0.262 57.851 58.100 0.022 0.000 1.473 19 Y CB 0.225 38.733 38.460 0.078 0.000 1.224 19 Y HN -0.085 7.932 8.280 0.155 0.357 0.533 20 D N 9.227 129.489 120.400 -0.230 0.000 2.467 20 D HA 0.118 4.504 4.640 -0.424 0.000 0.220 20 D C -0.784 175.278 176.300 -0.396 0.000 1.103 20 D CA 0.047 53.840 54.000 -0.346 0.000 0.886 20 D CB 0.341 41.076 40.800 -0.108 0.000 1.025 20 D HN 0.062 8.476 8.370 0.073 0.000 0.514 21 G N 1.005 109.333 108.800 -0.786 0.000 2.870 21 G HA2 0.166 4.132 3.960 0.009 0.000 0.299 21 G HA3 0.166 4.200 3.960 0.123 0.000 0.299 21 G C -1.509 173.334 174.900 -0.096 0.000 1.324 21 G CA 0.174 45.141 45.100 -0.221 0.000 0.808 21 G HN -0.216 7.445 8.290 -1.049 0.000 0.535 22 E N 0.727 121.000 120.200 0.121 0.000 2.042 22 E HA 0.150 4.526 4.350 0.044 0.000 0.260 22 E C -0.652 176.053 176.600 0.175 0.000 0.975 22 E CA -1.505 54.958 56.400 0.104 0.000 0.799 22 E CB 0.417 30.175 29.700 0.095 0.000 1.131 22 E HN 0.127 8.625 8.360 0.229 0.000 0.423 23 I N 4.740 125.406 120.570 0.160 0.000 2.576 23 I HA -0.236 4.116 4.170 0.303 0.000 0.288 23 I C -0.900 175.301 176.117 0.139 0.000 1.126 23 I CA 0.946 62.376 61.300 0.217 0.000 1.362 23 I CB 0.020 38.151 38.000 0.218 0.000 1.419 23 I HN 0.152 8.409 8.210 0.080 0.000 0.533 24 R N 7.993 128.571 120.500 0.129 0.000 2.518 24 R HA 0.156 4.526 4.340 0.050 0.000 0.287 24 R C -2.088 174.240 176.300 0.047 0.000 1.135 24 R CA -0.871 55.273 56.100 0.073 0.000 0.967 24 R CB 3.179 33.523 30.300 0.074 0.000 1.212 24 R HN -0.019 8.349 8.270 0.164 0.000 0.422 25 V N 7.911 127.820 119.914 -0.008 0.000 2.393 25 V HA -0.112 4.171 4.120 -0.111 -0.230 0.257 25 V C -0.856 175.226 176.094 -0.020 0.000 1.040 25 V CA 0.863 63.124 62.300 -0.065 0.000 1.097 25 V CB -0.648 31.114 31.823 -0.102 0.000 1.101 25 V HN 0.371 8.551 8.190 -0.016 0.000 0.479 26 L N 7.876 129.115 121.223 0.026 0.000 2.200 26 L HA 0.105 4.497 4.340 0.087 0.000 0.200 26 L C -0.140 176.832 176.870 0.169 0.000 1.072 26 L CA 0.858 55.775 54.840 0.129 0.000 0.787 26 L CB 0.937 43.128 42.059 0.220 0.000 0.957 26 L HN -0.083 8.148 8.230 0.001 0.000 0.459 27 Y N -2.720 117.595 120.300 0.024 0.000 2.749 27 Y HA 0.219 4.779 4.550 0.016 0.000 0.343 27 Y C -1.988 173.924 175.900 0.019 0.000 1.015 27 Y CA -3.250 54.861 58.100 0.020 0.000 1.270 27 Y CB -1.169 37.304 38.460 0.022 0.000 1.097 27 Y HN -0.723 7.553 8.280 -0.006 0.000 0.571 28 S N 3.663 119.307 115.700 -0.093 0.000 2.443 28 S HA -0.073 4.374 4.470 -0.236 -0.119 0.284 28 S C -0.136 174.443 174.600 -0.034 0.000 1.206 28 S CA 0.172 58.296 58.200 -0.126 0.000 1.074 28 S CB 0.299 63.452 63.200 -0.079 0.000 0.963 28 S HN 0.054 8.354 8.310 -0.018 0.000 0.501 29 T N 4.587 119.117 114.554 -0.040 0.000 2.902 29 T HA 0.061 4.455 4.350 0.074 0.000 0.280 29 T C -1.387 173.328 174.700 0.025 0.000 0.992 29 T CA -0.454 61.672 62.100 0.043 0.000 1.015 29 T CB 1.658 70.584 68.868 0.098 0.000 1.044 29 T HN -0.124 8.035 8.240 -0.135 0.000 0.520 30 K N 3.162 123.588 120.400 0.043 0.000 2.159 30 K HA 0.009 4.346 4.320 0.027 0.000 0.266 30 K C -0.817 175.815 176.600 0.054 0.000 0.975 30 K CA -1.071 55.239 56.287 0.038 0.000 0.865 30 K CB 1.449 33.969 32.500 0.034 0.000 1.087 30 K HN 0.205 8.488 8.250 0.055 0.000 0.446 31 V N 5.161 125.111 119.914 0.059 0.000 2.446 31 V HA -0.097 4.083 4.120 0.100 0.000 0.276 31 V C -0.746 175.396 176.094 0.080 0.000 1.030 31 V CA -0.304 62.048 62.300 0.086 0.000 1.033 31 V CB -0.358 31.526 31.823 0.101 0.000 0.993 31 V HN 0.883 9.004 8.190 0.047 0.097 0.477 32 T N 9.019 123.624 114.554 0.086 0.000 2.870 32 T HA -0.023 4.362 4.350 0.058 0.000 0.300 32 T C 1.330 176.074 174.700 0.074 0.000 0.989 32 T CA 0.924 63.067 62.100 0.072 0.000 1.139 32 T CB 1.062 69.971 68.868 0.069 0.000 0.920 32 T HN 0.182 8.482 8.240 0.099 0.000 0.537 33 T N 7.003 121.590 114.554 0.055 0.000 2.882 33 T HA -0.294 4.035 4.350 0.052 0.053 0.268 33 T C 0.244 174.971 174.700 0.044 0.000 1.104 33 T CA 2.977 65.105 62.100 0.047 0.000 1.118 33 T CB -0.242 68.646 68.868 0.034 0.000 0.831 33 T HN 0.411 8.679 8.240 0.048 0.000 0.529 34 S N -2.691 113.041 115.700 0.052 0.000 2.671 34 S HA -0.006 4.480 4.470 0.027 0.000 0.220 34 S C 0.289 174.937 174.600 0.081 0.000 0.951 34 S CA -0.211 58.019 58.200 0.049 0.000 0.932 34 S CB 0.242 63.471 63.200 0.049 0.000 0.777 34 S HN -0.457 7.813 8.310 0.057 0.075 0.508 35 I N 1.753 122.384 120.570 0.102 0.000 3.269 35 I HA -0.132 4.244 4.170 0.295 -0.029 0.287 35 I C -0.278 175.833 176.117 -0.010 0.000 1.152 35 I CA 0.717 62.122 61.300 0.174 0.000 1.263 35 I CB 1.084 39.211 38.000 0.212 0.000 1.439 35 I HN 0.323 8.370 8.210 0.088 0.216 0.637 36 T N 0.777 115.221 114.554 -0.185 0.000 2.769 36 T HA -0.063 3.777 4.350 -0.849 0.000 0.293 36 T C -0.408 173.864 174.700 -0.713 0.000 0.931 36 T CA 0.979 62.562 62.100 -0.861 0.000 1.139 36 T CB -0.102 67.725 68.868 -1.734 0.000 0.881 36 T HN 0.070 8.447 8.240 0.228 0.000 0.532 37 S N 6.802 122.120 115.700 -0.636 0.000 2.575 37 S HA 0.172 4.746 4.470 0.173 0.000 0.230 37 S C 0.573 174.893 174.600 -0.466 0.000 1.062 37 S CA 0.534 58.577 58.200 -0.262 0.000 0.913 37 S CB 0.708 63.874 63.200 -0.056 0.000 0.837 37 S HN 0.347 8.296 8.310 -0.602 0.000 0.487 38 K N 0.803 120.786 120.400 -0.695 0.000 2.240 38 K HA 0.020 4.134 4.320 -0.344 0.000 0.202 38 K C -0.086 176.006 176.600 -0.846 0.000 1.053 38 K CA 0.811 56.768 56.287 -0.549 0.000 0.973 38 K CB 0.187 32.511 32.500 -0.293 0.000 0.924 38 K HN -0.215 7.625 8.250 -0.683 0.000 0.477 39 K N 1.465 121.310 120.400 -0.924 0.000 2.412 39 K HA -0.076 3.998 4.320 -0.410 0.000 0.284 39 K C -1.852 174.215 176.600 -0.888 0.000 1.046 39 K CA 0.798 56.657 56.287 -0.714 0.000 0.999 39 K CB -0.021 32.139 32.500 -0.566 0.000 0.941 39 K HN -0.324 7.409 8.250 -0.862 0.000 0.474 40 W N 1.725 123.003 121.300 -0.037 0.000 3.042 40 W HA 0.203 4.874 4.660 0.019 0.000 0.337 40 W C -0.759 175.788 176.519 0.045 0.000 1.086 40 W CA -1.172 56.179 57.345 0.009 0.000 1.236 40 W CB 3.168 32.633 29.460 0.007 0.000 1.381 40 W HN -0.122 8.039 8.180 -0.032 0.000 0.472 41 G N 1.425 110.455 108.800 0.383 0.000 2.473 41 G HA2 0.230 4.312 3.960 0.203 0.000 0.321 41 G HA3 0.230 4.336 3.960 0.243 0.000 0.321 41 G C 0.171 175.211 174.900 0.232 0.000 1.200 41 G CA -1.443 43.810 45.100 0.255 0.000 0.963 41 G HN -0.229 8.359 8.290 0.498 0.000 0.483 42 T N 0.528 115.190 114.554 0.180 0.000 2.759 42 T HA -0.261 4.172 4.350 0.138 0.000 0.269 42 T C 0.702 175.531 174.700 0.215 0.000 1.042 42 T CA 2.434 64.630 62.100 0.161 0.000 1.140 42 T CB 0.261 69.205 68.868 0.127 0.000 0.864 42 T HN 0.291 8.625 8.240 0.157 0.000 0.455 43 R N -1.378 119.284 120.500 0.270 0.000 2.359 43 R HA 0.046 4.663 4.340 0.460 0.000 0.231 43 R C -1.145 175.452 176.300 0.495 0.000 0.913 43 R CA -0.474 55.876 56.100 0.416 0.000 1.075 43 R CB 0.305 30.839 30.300 0.390 0.000 1.087 43 R HN -0.161 8.235 8.270 0.235 0.015 0.515 44 D N -1.554 119.073 120.400 0.378 0.000 2.326 44 D HA 0.215 5.295 4.640 0.483 -0.150 0.251 44 D C -0.669 175.792 176.300 0.268 0.000 1.023 44 D CA -0.421 53.825 54.000 0.411 0.000 0.966 44 D CB 2.340 43.428 40.800 0.479 0.000 1.156 44 D HN -0.437 7.947 8.370 0.311 0.173 0.494 45 L N -0.156 121.208 121.223 0.235 0.000 2.343 45 L HA 0.265 4.573 4.340 -0.054 0.000 0.275 45 L C -0.138 176.464 176.870 -0.447 0.000 1.056 45 L CA -1.254 53.576 54.840 -0.017 0.000 0.804 45 L CB 2.593 44.668 42.059 0.027 0.000 1.203 45 L HN -0.436 8.017 8.230 0.372 0.000 0.440 46 Q N 3.249 122.639 119.800 -0.684 0.000 2.247 46 Q HA -0.037 2.654 4.340 -2.749 0.000 0.234 46 Q C -0.667 174.772 176.000 -0.935 0.000 0.899 46 Q CA -0.086 54.903 55.803 -1.357 0.000 0.951 46 Q CB -0.621 27.620 28.738 -0.827 0.000 1.057 46 Q HN 0.280 8.308 8.270 -0.404 0.000 0.444 47 V N -5.040 114.547 119.914 -0.545 0.000 3.287 47 V HA -0.170 3.881 4.120 -0.116 0.000 0.306 47 V C -0.833 175.350 176.094 0.149 0.000 1.103 47 V CA -0.522 61.719 62.300 -0.099 0.000 1.159 47 V CB 0.478 32.336 31.823 0.059 0.000 1.036 47 V HN -0.600 7.171 8.190 -0.479 0.132 0.487 48 K N -1.542 118.950 120.400 0.154 0.000 2.221 48 K HA 0.518 5.050 4.320 0.352 0.000 0.243 48 K C -2.158 174.546 176.600 0.173 0.000 0.968 48 K CA -3.541 52.874 56.287 0.212 0.000 0.846 48 K CB -0.037 32.537 32.500 0.125 0.000 1.141 48 K HN -0.149 8.148 8.250 0.079 0.000 0.434 49 P HA -0.083 4.411 4.420 0.124 0.000 0.281 49 P C -0.081 177.264 177.300 0.076 0.000 1.252 49 P CA 0.489 63.653 63.100 0.105 0.000 0.778 49 P CB -0.497 31.246 31.700 0.071 0.000 0.895 50 G N 4.073 112.914 108.800 0.070 0.000 2.144 50 G HA2 -0.398 3.650 3.960 0.047 0.000 0.218 50 G HA3 -0.398 3.588 3.960 0.044 0.000 0.218 50 G C -0.780 174.147 174.900 0.044 0.000 0.988 50 G CA -0.228 44.902 45.100 0.050 0.000 0.659 50 G HN -0.031 8.211 8.290 0.081 0.097 0.522 51 E N -0.967 119.264 120.200 0.053 0.000 2.254 51 E HA 0.319 4.685 4.350 0.027 0.000 0.258 51 E C -2.110 174.509 176.600 0.032 0.000 1.033 51 E CA -1.653 54.769 56.400 0.037 0.000 0.893 51 E CB 3.002 32.724 29.700 0.037 0.000 1.204 51 E HN -0.700 7.655 8.360 0.071 0.047 0.425 52 S N -0.024 115.684 115.700 0.014 0.000 2.561 52 S HA 0.138 4.616 4.470 0.014 0.000 0.303 52 S C -1.600 172.991 174.600 -0.016 0.000 1.110 52 S CA -0.988 57.214 58.200 0.004 0.000 1.034 52 S CB 0.687 63.887 63.200 0.000 0.000 1.010 52 S HN 0.161 8.475 8.310 0.006 0.000 0.482 53 L N 6.356 127.565 121.223 -0.023 0.000 2.403 53 L HA 0.359 4.660 4.340 -0.065 0.000 0.253 53 L C -1.946 174.877 176.870 -0.079 0.000 1.045 53 L CA -1.573 53.234 54.840 -0.055 0.000 0.845 53 L CB 4.315 46.344 42.059 -0.050 0.000 1.447 53 L HN -0.246 7.977 8.230 -0.011 0.000 0.411 54 E N 1.627 121.757 120.200 -0.116 0.000 2.316 54 E HA 0.054 4.325 4.350 -0.132 0.000 0.275 54 E C -1.586 174.906 176.600 -0.179 0.000 1.029 54 E CA 0.034 56.346 56.400 -0.146 0.000 0.871 54 E CB 1.064 30.669 29.700 -0.158 0.000 1.022 54 E HN -0.085 8.198 8.360 -0.129 0.000 0.418 55 V N 4.768 124.524 119.914 -0.263 0.000 2.394 55 V HA 0.041 4.138 4.120 -0.233 -0.116 0.282 55 V C -0.202 175.620 176.094 -0.453 0.000 1.031 55 V CA -0.234 61.829 62.300 -0.395 0.000 0.881 55 V CB 0.819 32.267 31.823 -0.626 0.000 0.982 55 V HN 0.341 8.371 8.190 -0.267 0.000 0.451 56 I N 7.417 127.857 120.570 -0.217 0.000 4.846 56 I HA 0.009 4.141 4.170 -0.064 0.000 0.181 56 I C -0.347 175.799 176.117 0.049 0.000 1.569 56 I CA -0.683 60.590 61.300 -0.044 0.000 1.198 56 I CB 0.744 38.819 38.000 0.125 0.000 1.741 56 I HN 1.076 9.100 8.210 -0.118 0.115 0.748 57 Q N -1.209 118.706 119.800 0.191 0.000 2.221 57 Q HA 0.125 4.680 4.340 0.359 0.000 0.242 57 Q C -0.049 176.065 176.000 0.191 0.000 0.940 57 Q CA -1.103 54.844 55.803 0.240 0.000 0.896 57 Q CB 0.922 29.779 28.738 0.197 0.000 1.226 57 Q HN -0.054 8.345 8.270 0.216 0.000 0.463 58 T N 0.079 114.738 114.554 0.174 0.000 2.817 58 T HA 0.196 4.909 4.350 0.136 -0.281 0.295 58 T C 0.564 175.263 174.700 -0.003 0.000 0.958 58 T CA 0.446 62.605 62.100 0.099 0.000 1.157 58 T CB -0.154 68.752 68.868 0.064 0.000 0.898 58 T HN 0.185 8.538 8.240 0.189 0.000 0.536 59 T N 6.004 120.546 114.554 -0.021 0.000 2.529 59 T HA -0.353 3.892 4.350 -0.175 0.000 0.261 59 T C 0.140 174.748 174.700 -0.154 0.000 1.110 59 T CA 3.344 65.364 62.100 -0.134 0.000 1.192 59 T CB 0.421 69.148 68.868 -0.235 0.000 0.864 59 T HN 0.580 8.727 8.240 0.034 0.113 0.407 60 D N -1.222 119.094 120.400 -0.139 0.000 2.685 60 D HA 0.077 4.653 4.640 -0.107 0.000 0.257 60 D C -0.677 175.580 176.300 -0.072 0.000 1.472 60 D CA 0.884 54.818 54.000 -0.111 0.000 1.125 60 D CB 0.562 41.287 40.800 -0.125 0.000 0.969 60 D HN -0.029 8.255 8.370 -0.144 0.000 0.281 61 D N -4.351 116.009 120.400 -0.068 0.000 3.084 61 D HA 0.030 4.645 4.640 -0.041 0.000 0.294 61 D C -0.232 176.042 176.300 -0.043 0.000 1.165 61 D CA 0.776 54.747 54.000 -0.049 0.000 1.008 61 D CB 1.017 41.789 40.800 -0.047 0.000 1.266 61 D HN -0.246 8.074 8.370 -0.083 0.000 0.449 62 T N 2.778 117.300 114.554 -0.053 0.000 3.390 62 T HA 0.172 4.504 4.350 -0.031 0.000 0.315 62 T C -1.803 172.863 174.700 -0.058 0.000 1.799 62 T CA -0.477 61.595 62.100 -0.047 0.000 1.553 62 T CB -1.132 67.706 68.868 -0.050 0.000 1.002 62 T HN -0.166 8.035 8.240 -0.065 0.000 0.715 63 K N 3.789 124.168 120.400 -0.034 0.000 2.561 63 K HA 0.269 4.668 4.320 -0.039 -0.102 0.254 63 K C -2.265 174.372 176.600 0.061 0.000 0.942 63 K CA -0.136 56.133 56.287 -0.029 0.000 0.818 63 K CB 3.456 35.888 32.500 -0.112 0.000 1.306 63 K HN -0.273 7.969 8.250 -0.013 0.000 0.435 64 V N 3.049 123.030 119.914 0.111 0.000 2.487 64 V HA 0.395 4.633 4.120 0.197 0.000 0.298 64 V C -2.789 173.438 176.094 0.223 0.000 1.028 64 V CA -2.580 59.824 62.300 0.174 0.000 0.860 64 V CB 2.276 34.206 31.823 0.179 0.000 0.991 64 V HN 0.048 8.283 8.190 0.077 0.000 0.427 65 L N 7.313 128.701 121.223 0.275 0.000 2.281 65 L HA 0.430 5.136 4.340 0.449 -0.097 0.285 65 L C -1.208 175.750 176.870 0.145 0.000 1.074 65 L CA -0.745 54.306 54.840 0.351 0.000 0.817 65 L CB 0.857 43.221 42.059 0.509 0.000 1.168 65 L HN -0.462 7.913 8.230 0.242 0.000 0.434 66 C N 7.349 126.709 119.300 0.099 0.000 2.382 66 C HA 0.918 5.593 4.460 -0.073 -0.258 0.363 66 C C -1.009 173.880 174.990 -0.169 0.000 1.213 66 C CA -1.502 57.496 59.018 -0.033 0.000 2.363 66 C CB 2.350 30.088 27.740 -0.003 0.000 2.397 66 C HN 0.211 8.545 8.230 0.175 0.000 0.573 67 R N 0.141 120.468 120.500 -0.288 0.000 2.673 67 R HA 0.352 4.262 4.340 -0.716 0.000 0.281 67 R C -2.392 173.670 176.300 -0.396 0.000 0.991 67 R CA -1.261 54.505 56.100 -0.558 0.000 0.896 67 R CB 4.038 33.882 30.300 -0.761 0.000 1.201 67 R HN 0.518 8.656 8.270 -0.220 0.000 0.457 68 N N 4.027 122.478 118.700 -0.415 0.000 2.269 68 N HA 0.338 4.948 4.740 -0.216 0.000 0.304 68 N C 0.192 175.549 175.510 -0.254 0.000 1.072 68 N CA -1.255 51.636 53.050 -0.264 0.000 0.802 68 N CB 2.679 41.048 38.487 -0.198 0.000 1.348 68 N HN -0.080 7.972 8.380 -0.546 0.000 0.484 69 E N 1.450 121.542 120.200 -0.180 0.000 2.396 69 E HA -0.352 3.904 4.350 -0.157 0.000 0.200 69 E C -0.043 176.484 176.600 -0.122 0.000 1.023 69 E CA 2.585 58.899 56.400 -0.143 0.000 0.857 69 E CB -0.484 29.154 29.700 -0.102 0.000 0.775 69 E HN 0.464 8.730 8.360 -0.156 0.000 0.525 70 E N -3.636 116.487 120.200 -0.128 0.000 2.396 70 E HA -0.206 4.096 4.350 -0.080 0.000 0.200 70 E C 0.538 177.083 176.600 -0.091 0.000 1.023 70 E CA 0.372 56.712 56.400 -0.100 0.000 0.857 70 E CB -0.354 29.285 29.700 -0.100 0.000 0.775 70 E HN -0.097 8.087 8.360 -0.146 0.089 0.525 71 G N -2.953 105.777 108.800 -0.117 0.000 2.141 71 G HA2 -0.316 3.600 3.960 -0.073 0.000 0.242 71 G HA3 -0.316 3.617 3.960 -0.046 0.000 0.242 71 G C -1.131 173.747 174.900 -0.037 0.000 0.982 71 G CA 0.254 45.311 45.100 -0.072 0.000 0.662 71 G HN -0.120 7.880 8.290 -0.164 0.192 0.527 72 K N -0.740 119.599 120.400 -0.102 0.000 2.318 72 K HA 0.381 4.738 4.320 0.062 0.000 0.249 72 K C -2.162 174.338 176.600 -0.166 0.000 0.942 72 K CA -1.631 54.630 56.287 -0.044 0.000 0.808 72 K CB 2.731 35.198 32.500 -0.055 0.000 1.189 72 K HN -0.930 7.172 8.250 -0.168 0.047 0.428 73 Y N -0.361 119.717 120.300 -0.369 0.000 2.602 73 Y HA 0.422 4.748 4.550 -0.374 0.000 0.330 73 Y C 0.049 175.774 175.900 -0.291 0.000 1.114 73 Y CA -1.497 56.332 58.100 -0.452 0.000 1.182 73 Y CB 3.453 41.311 38.460 -1.004 0.000 1.305 73 Y HN 0.219 8.561 8.280 0.103 0.000 0.502 74 G N -2.459 106.308 108.800 -0.055 0.000 2.698 74 G HA2 0.273 4.298 3.960 0.109 0.000 0.293 74 G HA3 0.273 4.281 3.960 0.080 0.000 0.293 74 G C -3.076 171.968 174.900 0.241 0.000 1.437 74 G CA -0.096 45.053 45.100 0.082 0.000 0.852 74 G HN 0.076 8.333 8.290 -0.055 0.000 0.499 75 Y N -1.697 118.879 120.300 0.459 0.000 2.457 75 Y HA 0.194 4.965 4.550 0.368 0.000 0.333 75 Y C -1.401 174.661 175.900 0.271 0.000 1.119 75 Y CA -1.483 56.838 58.100 0.369 0.000 1.143 75 Y CB 3.548 42.196 38.460 0.312 0.000 1.230 75 Y HN -0.469 8.123 8.280 0.519 0.000 0.469 76 V N -0.832 119.312 119.914 0.384 0.000 2.668 76 V HA 0.267 4.574 4.120 0.312 0.000 0.304 76 V C -1.942 174.124 176.094 -0.048 0.000 1.071 76 V CA -1.588 60.836 62.300 0.206 0.000 0.894 76 V CB 3.488 35.434 31.823 0.205 0.000 1.008 76 V HN -0.024 8.412 8.190 0.410 0.000 0.425 77 L N 6.001 127.008 121.223 -0.360 0.000 2.371 77 L HA 0.103 4.303 4.340 -0.234 0.000 0.272 77 L C 1.225 177.798 176.870 -0.495 0.000 1.124 77 L CA -0.617 53.958 54.840 -0.441 0.000 0.816 77 L CB 1.902 43.696 42.059 -0.441 0.000 1.129 77 L HN 0.485 8.425 8.230 -0.485 0.000 0.448 78 R N 3.302 123.649 120.500 -0.255 0.000 2.200 78 R HA -0.360 3.904 4.340 -0.127 0.000 0.234 78 R C 1.418 177.609 176.300 -0.182 0.000 1.127 78 R CA 2.582 58.582 56.100 -0.165 0.000 0.989 78 R CB -0.831 29.415 30.300 -0.090 0.000 0.869 78 R HN -0.164 7.991 8.270 -0.192 0.000 0.459 79 S N 0.425 115.974 115.700 -0.252 0.000 2.369 79 S HA -0.234 4.204 4.470 -0.054 0.000 0.225 79 S C 0.440 175.015 174.600 -0.041 0.000 1.043 79 S CA 2.773 60.898 58.200 -0.124 0.000 1.074 79 S CB 0.089 63.263 63.200 -0.044 0.000 0.962 79 S HN 0.152 8.230 8.310 -0.309 0.047 0.433 80 Y N -3.469 116.838 120.300 0.012 0.000 2.919 80 Y HA 0.283 4.838 4.550 0.008 0.000 0.341 80 Y C -2.004 173.922 175.900 0.044 0.000 1.045 80 Y CA -2.566 55.542 58.100 0.014 0.000 1.218 80 Y CB -1.185 37.267 38.460 -0.014 0.000 1.137 80 Y HN -0.683 6.972 8.280 -1.041 0.000 0.577 81 L N 1.022 122.283 121.223 0.063 0.000 2.999 81 L HA 0.376 4.794 4.340 0.128 0.000 0.274 81 L C -2.288 174.618 176.870 0.060 0.000 1.044 81 L CA -0.693 54.188 54.840 0.068 0.000 0.943 81 L CB 2.626 44.689 42.059 0.007 0.000 1.522 81 L HN -0.716 7.542 8.230 0.047 0.000 0.400 82 A N 0.139 123.001 122.820 0.070 0.000 2.259 82 A HA 0.159 4.513 4.320 0.057 0.000 0.278 82 A C -0.407 177.215 177.584 0.063 0.000 1.107 82 A CA -0.382 51.694 52.037 0.065 0.000 0.828 82 A CB 0.921 19.963 19.000 0.071 0.000 1.111 82 A HN 0.237 8.435 8.150 0.080 0.000 0.498 83 D N 0.000 120.434 120.400 0.057 0.000 0.000 83 D HA 0.000 4.659 4.640 0.032 0.000 0.000 83 D CA 0.000 54.028 54.000 0.047 0.000 0.000 83 D CB 0.000 40.821 40.800 0.034 0.000 0.000 83 D HN 0.000 8.402 8.370 0.053 0.000 0.000