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 1tf3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MXXXXXXXXX KRYICSFADC GAAYNKNWKL QAHLSKHTGE KPFPCKEEGC DATA SEQUENCE EKGFTSLHHL TRHSLTHTGE KNFTCDSDGC DLRFTTKANM KKHFNRFHNI DATA SEQUENCE K 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 4.438 4.480 -0.070 0.000 0.227 1 M C 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 12 R N 2.779 123.180 120.500 -0.164 0.000 2.484 12 R HA -0.118 4.187 4.340 -0.206 -0.089 0.293 12 R C -0.300 175.966 176.300 -0.057 0.000 1.023 12 R CA -0.183 55.825 56.100 -0.153 0.000 1.037 12 R CB -0.099 30.127 30.300 -0.125 0.000 0.951 12 R HN 0.010 8.208 8.270 -0.119 0.000 0.418 13 Y N 3.862 124.154 120.300 -0.013 0.000 2.402 13 Y HA -0.075 4.467 4.550 -0.015 0.000 0.333 13 Y C -0.066 175.820 175.900 -0.025 0.000 1.076 13 Y CA -0.188 57.908 58.100 -0.006 0.000 1.299 13 Y CB 0.181 38.655 38.460 0.024 0.000 1.197 13 Y HN 0.340 8.501 8.280 -0.003 0.117 0.517 14 I N 1.991 122.627 120.570 0.111 0.000 2.440 14 I HA 0.137 4.416 4.170 -0.040 -0.134 0.294 14 I C -0.054 176.067 176.117 0.005 0.000 0.995 14 I CA -1.035 60.271 61.300 0.009 0.000 1.306 14 I CB 1.422 39.412 38.000 -0.018 0.000 1.407 14 I HN 0.094 8.380 8.210 0.126 0.000 0.501 15 C N 7.900 127.192 119.300 -0.014 0.000 2.638 15 C HA -0.085 4.421 4.460 0.076 0.000 0.410 15 C C 1.339 176.294 174.990 -0.059 0.000 1.404 15 C CA 0.521 59.557 59.018 0.030 0.000 1.651 15 C CB 0.391 28.179 27.740 0.080 0.000 2.495 15 C HN 0.383 8.473 8.230 -0.066 0.101 0.606 16 S N 7.944 123.520 115.700 -0.206 0.000 2.389 16 S HA -0.349 3.950 4.470 -0.284 0.000 0.231 16 S C 1.070 175.359 174.600 -0.519 0.000 1.052 16 S CA 2.542 60.478 58.200 -0.439 0.000 1.053 16 S CB -0.009 62.772 63.200 -0.699 0.000 0.886 16 S HN 0.403 8.619 8.310 -0.157 0.000 0.456 17 F N 1.251 121.130 119.950 -0.118 0.000 2.651 17 F HA 0.050 4.521 4.527 -0.093 0.000 0.369 17 F C 0.240 176.017 175.800 -0.038 0.000 1.187 17 F CA -1.293 56.636 58.000 -0.119 0.000 1.335 17 F CB -2.681 36.148 39.000 -0.285 0.000 1.707 17 F HN -0.589 7.377 8.300 -0.531 0.015 0.637 18 A N 2.458 125.287 122.820 0.016 0.000 1.827 18 A HA -0.578 3.739 4.320 -0.005 0.000 0.262 18 A C 1.682 179.299 177.584 0.055 0.000 2.408 18 A CA 3.588 55.636 52.037 0.018 0.000 0.827 18 A CB -0.577 18.422 19.000 -0.001 0.000 0.840 18 A HN 0.001 8.028 8.150 -0.073 0.079 0.513 19 D N -1.184 119.261 120.400 0.076 0.000 2.191 19 D HA -0.334 4.337 4.640 0.052 0.000 0.195 19 D C 1.717 178.074 176.300 0.095 0.000 1.003 19 D CA 3.005 57.051 54.000 0.077 0.000 0.867 19 D CB -0.264 40.587 40.800 0.085 0.000 0.926 19 D HN -0.103 8.315 8.370 0.079 0.000 0.450 20 C N -1.885 117.507 119.300 0.153 0.000 2.403 20 C HA -0.338 4.234 4.460 0.186 0.000 0.277 20 C C 1.225 176.279 174.990 0.106 0.000 1.248 20 C CA 1.436 60.569 59.018 0.193 0.000 1.762 20 C CB -0.855 27.102 27.740 0.362 0.000 2.014 20 C HN 0.102 8.313 8.230 0.184 0.129 0.486 21 G N -0.091 108.740 108.800 0.051 0.000 2.187 21 G HA2 -0.387 3.558 3.960 -0.025 0.000 0.261 21 G HA3 -0.387 3.567 3.960 -0.010 0.000 0.261 21 G C -1.244 173.603 174.900 -0.088 0.000 1.000 21 G CA 0.397 45.488 45.100 -0.015 0.000 0.718 21 G HN 0.076 8.267 8.290 0.062 0.137 0.519 22 A N -1.314 121.432 122.820 -0.123 0.000 2.354 22 A HA 0.034 4.138 4.320 -0.359 0.000 0.269 22 A C -1.905 175.417 177.584 -0.437 0.000 1.109 22 A CA -0.131 51.694 52.037 -0.355 0.000 0.800 22 A CB 1.152 19.811 19.000 -0.567 0.000 1.045 22 A HN -0.289 7.793 8.150 -0.031 0.049 0.489 23 A N 2.071 124.453 122.820 -0.730 0.000 2.517 23 A HA 0.767 5.094 4.320 -0.268 -0.168 0.297 23 A C -1.884 175.232 177.584 -0.781 0.000 1.050 23 A CA -0.150 51.581 52.037 -0.510 0.000 0.694 23 A CB 3.096 21.935 19.000 -0.268 0.000 1.277 23 A HN 0.075 7.613 8.150 -1.019 0.000 0.400 24 Y N -0.567 119.691 120.300 -0.070 0.000 2.482 24 Y HA 0.200 4.680 4.550 -0.116 0.000 0.334 24 Y C -0.766 175.074 175.900 -0.100 0.000 1.091 24 Y CA -0.867 57.170 58.100 -0.104 0.000 1.027 24 Y CB 2.445 40.816 38.460 -0.149 0.000 1.306 24 Y HN 0.664 8.892 8.280 0.080 0.100 0.446 25 N N 1.032 119.703 118.700 -0.047 0.000 2.270 25 N HA -0.311 4.240 4.740 -0.523 -0.125 0.181 25 N C -0.419 174.990 175.510 -0.169 0.000 1.016 25 N CA 1.152 54.046 53.050 -0.260 0.000 0.870 25 N CB 0.755 39.109 38.487 -0.221 0.000 0.979 25 N HN 0.309 8.669 8.380 -0.033 0.000 0.431 26 K N 0.011 120.368 120.400 -0.071 0.000 2.349 26 K HA -0.125 4.236 4.320 0.069 0.000 0.289 26 K C 0.306 176.907 176.600 0.002 0.000 1.064 26 K CA -0.450 55.789 56.287 -0.080 0.000 0.947 26 K CB -0.630 31.629 32.500 -0.402 0.000 1.007 26 K HN -0.179 8.000 8.250 -0.086 0.020 0.478 27 N N 7.471 126.335 118.700 0.274 0.000 2.061 27 N HA -0.382 4.544 4.740 0.309 0.000 0.193 27 N C 1.311 176.953 175.510 0.220 0.000 1.030 27 N CA 4.545 57.770 53.050 0.291 0.000 0.856 27 N CB 0.158 38.826 38.487 0.302 0.000 1.023 27 N HN 0.667 9.256 8.380 0.348 0.000 0.424 28 W N -3.754 117.670 121.300 0.206 0.000 2.321 28 W HA -0.239 4.599 4.660 0.295 0.000 0.306 28 W C 1.426 178.020 176.519 0.126 0.000 1.217 28 W CA 2.575 60.036 57.345 0.192 0.000 1.257 28 W CB -1.698 27.822 29.460 0.100 0.000 1.145 28 W HN 0.135 8.612 8.180 0.494 0.000 0.509 29 K N 0.410 120.354 120.400 -0.761 0.000 2.009 29 K HA -0.321 3.531 4.320 -0.780 0.000 0.210 29 K C 2.645 178.947 176.600 -0.496 0.000 1.049 29 K CA 2.590 58.329 56.287 -0.913 0.000 0.929 29 K CB -0.902 30.863 32.500 -1.224 0.000 0.714 29 K HN -0.992 6.481 8.250 -1.285 0.007 0.440 30 L N 0.176 121.271 121.223 -0.212 0.000 2.083 30 L HA -0.324 4.047 4.340 0.052 0.000 0.209 30 L C 1.681 178.630 176.870 0.132 0.000 1.083 30 L CA 3.186 58.060 54.840 0.058 0.000 0.752 30 L CB -0.361 41.822 42.059 0.206 0.000 0.899 30 L HN 0.000 8.073 8.230 -0.159 0.062 0.433 31 Q N -1.366 118.522 119.800 0.145 0.000 2.050 31 Q HA -0.405 4.040 4.340 0.176 0.000 0.202 31 Q C 2.555 178.665 176.000 0.184 0.000 0.980 31 Q CA 2.547 58.468 55.803 0.196 0.000 0.840 31 Q CB -1.244 27.664 28.738 0.283 0.000 0.898 31 Q HN 0.483 8.640 8.270 0.142 0.198 0.424 32 A N -0.159 122.762 122.820 0.169 0.000 1.940 32 A HA -0.292 4.108 4.320 0.132 0.000 0.219 32 A C 2.212 179.827 177.584 0.052 0.000 1.176 32 A CA 2.894 55.002 52.037 0.119 0.000 0.631 32 A CB -0.689 18.394 19.000 0.139 0.000 0.814 32 A HN 0.393 8.653 8.150 0.184 0.000 0.446 33 H N 0.735 119.782 119.070 -0.040 0.000 2.256 33 H HA -0.297 4.271 4.556 0.019 0.000 0.299 33 H C 2.644 178.078 175.328 0.177 0.000 1.071 33 H CA 4.111 60.186 56.048 0.045 0.000 1.280 33 H CB 0.205 30.027 29.762 0.099 0.000 1.370 33 H HN -0.062 8.159 8.280 0.046 0.086 0.490 34 L N -1.184 120.261 121.223 0.370 0.000 2.129 34 L HA -0.467 4.262 4.340 0.648 0.000 0.212 34 L C 2.093 179.110 176.870 0.244 0.000 1.087 34 L CA 3.219 58.303 54.840 0.407 0.000 0.757 34 L CB -0.397 41.857 42.059 0.325 0.000 0.896 34 L HN 0.633 8.993 8.230 0.396 0.108 0.434 35 S N 0.190 115.971 115.700 0.134 0.000 2.402 35 S HA -0.302 4.224 4.470 0.094 0.000 0.233 35 S C 2.538 177.146 174.600 0.014 0.000 1.030 35 S CA 3.421 61.665 58.200 0.075 0.000 1.003 35 S CB -0.450 62.784 63.200 0.058 0.000 0.813 35 S HN 0.509 8.784 8.310 0.137 0.117 0.477 36 K N 0.884 121.243 120.400 -0.069 0.000 2.097 36 K HA -0.255 3.979 4.320 -0.142 0.000 0.206 36 K C 1.864 178.368 176.600 -0.160 0.000 1.049 36 K CA 2.528 58.706 56.287 -0.182 0.000 0.933 36 K CB -0.161 32.116 32.500 -0.372 0.000 0.717 36 K HN -0.168 7.901 8.250 -0.085 0.130 0.442 37 H N -2.510 116.474 119.070 -0.143 0.000 2.361 37 H HA 0.040 4.419 4.556 -0.294 0.000 0.308 37 H C 2.058 177.311 175.328 -0.125 0.000 1.053 37 H CA 2.309 58.208 56.048 -0.248 0.000 1.377 37 H CB 1.016 30.469 29.762 -0.516 0.000 1.434 37 H HN -0.296 7.940 8.280 0.147 0.133 0.548 38 T N -2.880 111.770 114.554 0.160 0.000 2.978 38 T HA -0.004 4.432 4.350 0.143 0.000 0.262 38 T C 1.715 176.460 174.700 0.075 0.000 1.063 38 T CA 1.352 63.537 62.100 0.142 0.000 1.140 38 T CB 1.198 70.179 68.868 0.189 0.000 0.886 38 T HN 0.181 8.562 8.240 0.234 0.000 0.470 39 G N 3.021 111.852 108.800 0.052 0.000 2.162 39 G HA2 -0.448 3.584 3.960 0.009 0.000 0.260 39 G HA3 -0.448 3.523 3.960 0.017 0.000 0.260 39 G C -0.901 174.020 174.900 0.035 0.000 0.976 39 G CA 0.122 45.237 45.100 0.026 0.000 0.655 39 G HN -0.098 8.104 8.290 0.058 0.122 0.533 40 E N 0.801 121.035 120.200 0.057 0.000 2.354 40 E HA -0.063 4.311 4.350 0.039 0.000 0.269 40 E C -0.881 175.756 176.600 0.060 0.000 1.036 40 E CA 0.182 56.614 56.400 0.052 0.000 0.876 40 E CB 0.932 30.667 29.700 0.059 0.000 1.009 40 E HN -0.371 7.979 8.360 0.077 0.056 0.416 41 K N 3.512 123.946 120.400 0.055 0.000 2.753 41 K HA 0.349 4.743 4.320 0.123 0.000 0.185 41 K C -2.025 174.623 176.600 0.080 0.000 1.071 41 K CA -2.299 54.041 56.287 0.089 0.000 0.999 41 K CB -0.538 32.003 32.500 0.068 0.000 1.244 41 K HN 0.094 8.367 8.250 0.039 0.000 0.594 42 P HA -0.168 4.145 4.420 -0.177 0.000 0.218 42 P C -0.539 176.524 177.300 -0.394 0.000 1.146 42 P CA 1.473 64.441 63.100 -0.220 0.000 0.820 42 P CB 0.305 31.784 31.700 -0.368 0.000 0.778 43 F N -2.972 117.071 119.950 0.155 0.000 2.334 43 F HA 0.407 5.003 4.527 0.115 0.000 0.343 43 F C -2.050 173.875 175.800 0.209 0.000 1.136 43 F CA -3.597 54.501 58.000 0.164 0.000 1.237 43 F CB 0.118 39.227 39.000 0.183 0.000 1.525 43 F HN 0.109 8.578 8.300 0.349 0.040 0.528 44 P HA 0.218 4.966 4.420 0.282 -0.158 0.277 44 P C -0.672 176.763 177.300 0.225 0.000 1.240 44 P CA -0.667 62.568 63.100 0.226 0.000 0.798 44 P CB 0.806 32.580 31.700 0.123 0.000 0.979 45 C N 2.375 121.830 119.300 0.258 0.000 2.468 45 C HA -0.114 4.441 4.460 0.158 0.000 0.277 45 C C 1.505 176.562 174.990 0.110 0.000 1.400 45 C CA 0.107 59.251 59.018 0.211 0.000 1.770 45 C CB 0.230 28.186 27.740 0.360 0.000 1.905 45 C HN 0.602 8.897 8.230 0.292 0.110 0.519 46 K N -4.043 116.418 120.400 0.101 0.000 5.503 46 K HA -0.506 3.849 4.320 0.058 0.000 0.447 46 K C -0.486 176.141 176.600 0.045 0.000 0.396 46 K CA 2.229 58.550 56.287 0.057 0.000 1.904 46 K CB -2.311 30.208 32.500 0.030 0.000 0.786 46 K HN 0.328 8.615 8.250 0.125 0.038 0.639 47 E N 2.431 122.650 120.200 0.032 0.000 2.708 47 E HA -0.305 4.039 4.350 -0.010 0.000 0.260 47 E C -0.533 176.099 176.600 0.053 0.000 0.937 47 E CA 0.526 56.936 56.400 0.017 0.000 0.953 47 E CB 0.277 29.964 29.700 -0.023 0.000 0.915 47 E HN -0.338 7.931 8.360 0.023 0.104 0.487 48 E N 1.676 121.899 120.200 0.038 0.000 2.452 48 E HA -0.248 4.126 4.350 0.041 0.000 0.261 48 E C 1.363 178.000 176.600 0.062 0.000 0.987 48 E CA 1.627 58.053 56.400 0.043 0.000 0.926 48 E CB -0.287 29.431 29.700 0.030 0.000 0.934 48 E HN 0.104 8.476 8.360 0.021 0.000 0.452 49 G N 4.743 113.578 108.800 0.058 0.000 4.754 49 G HA2 -0.496 3.493 3.960 0.049 0.000 0.222 49 G HA3 -0.496 3.503 3.960 0.065 0.000 0.222 49 G C 0.702 175.653 174.900 0.084 0.000 1.377 49 G CA 1.207 46.345 45.100 0.063 0.000 0.942 49 G HN 0.683 9.002 8.290 0.048 0.000 0.671 50 C N 6.078 125.454 119.300 0.127 0.000 3.297 50 C HA 0.106 4.648 4.460 0.137 0.000 0.533 50 C C -0.054 175.042 174.990 0.176 0.000 1.228 50 C CA -1.634 57.492 59.018 0.179 0.000 1.402 50 C CB -2.270 25.663 27.740 0.322 0.000 1.728 50 C HN -0.056 8.188 8.230 0.133 0.066 0.637 51 E N 4.452 124.722 120.200 0.117 0.000 2.515 51 E HA -0.068 4.356 4.350 0.124 0.000 0.315 51 E C -0.975 175.693 176.600 0.112 0.000 1.523 51 E CA -0.525 55.940 56.400 0.108 0.000 1.704 51 E CB -1.181 28.561 29.700 0.070 0.000 1.395 51 E HN -0.267 8.047 8.360 0.090 0.100 0.490 52 K N -0.061 120.439 120.400 0.166 0.000 2.276 52 K HA -0.046 4.299 4.320 0.041 0.000 0.259 52 K C -0.182 176.531 176.600 0.188 0.000 1.001 52 K CA -0.762 55.611 56.287 0.144 0.000 0.927 52 K CB 0.809 33.452 32.500 0.239 0.000 0.969 52 K HN 0.066 8.368 8.250 0.223 0.082 0.490 53 G N 0.245 109.086 108.800 0.068 0.000 2.938 53 G HA2 0.463 4.545 3.960 0.203 0.000 0.308 53 G HA3 0.463 4.452 3.960 0.048 0.000 0.308 53 G C -2.104 172.816 174.900 0.033 0.000 1.422 53 G CA -0.768 44.395 45.100 0.106 0.000 1.071 53 G HN 0.146 8.388 8.290 -0.081 0.000 0.530 54 F N 4.032 124.079 119.950 0.161 0.000 2.384 54 F HA 0.237 4.841 4.527 0.129 0.000 0.338 54 F C 0.194 176.169 175.800 0.292 0.000 1.103 54 F CA -0.274 57.842 58.000 0.194 0.000 1.157 54 F CB 2.352 41.475 39.000 0.205 0.000 1.167 54 F HN 0.471 9.061 8.300 0.648 0.099 0.529 55 T N -2.286 112.484 114.554 0.360 0.000 3.107 55 T HA -0.083 4.495 4.350 0.379 0.000 0.249 55 T C -1.398 173.654 174.700 0.586 0.000 1.096 55 T CA 0.128 62.464 62.100 0.393 0.000 1.012 55 T CB 0.060 69.063 68.868 0.224 0.000 0.977 55 T HN 0.361 8.737 8.240 0.228 0.000 0.527 56 S N -2.505 113.509 115.700 0.524 0.000 2.550 56 S HA 0.150 4.751 4.470 0.218 0.000 0.270 56 S C -1.629 172.685 174.600 -0.475 0.000 1.145 56 S CA -1.358 56.953 58.200 0.185 0.000 0.852 56 S CB 2.252 65.757 63.200 0.509 0.000 1.119 56 S HN -0.811 7.751 8.310 0.515 0.057 0.465 57 L N 0.806 121.327 121.223 -1.170 0.000 2.472 57 L HA 0.128 3.879 4.340 -0.980 0.000 0.260 57 L C 1.174 177.675 176.870 -0.615 0.000 1.209 57 L CA 1.085 55.318 54.840 -1.010 0.000 0.817 57 L CB 0.094 41.603 42.059 -0.917 0.000 1.106 57 L HN 0.145 7.730 8.230 -1.074 0.000 0.479 58 H N -0.977 117.781 119.070 -0.520 0.000 4.912 58 H HA -0.468 3.881 4.556 -0.345 0.000 0.078 58 H C 1.091 176.173 175.328 -0.410 0.000 0.572 58 H CA 3.923 59.690 56.048 -0.468 0.000 1.083 58 H CB -1.690 27.753 29.762 -0.531 0.000 0.482 58 H HN 0.808 8.783 8.280 -0.507 0.000 0.736 59 H N -0.283 118.657 119.070 -0.217 0.000 2.387 59 H HA -0.313 4.233 4.556 -0.017 0.000 0.299 59 H C 1.833 176.993 175.328 -0.279 0.000 1.099 59 H CA 3.086 59.100 56.048 -0.057 0.000 1.315 59 H CB -0.104 29.756 29.762 0.163 0.000 1.380 59 H HN -0.264 7.600 8.280 -0.524 0.102 0.513 60 L N -1.881 119.052 121.223 -0.484 0.000 2.046 60 L HA -0.259 2.986 4.340 -1.825 0.000 0.208 60 L C 1.344 177.885 176.870 -0.549 0.000 1.077 60 L CA 4.204 58.513 54.840 -0.885 0.000 0.747 60 L CB -0.367 41.371 42.059 -0.535 0.000 0.896 60 L HN -0.362 7.667 8.230 -0.318 0.009 0.432 61 T N -0.597 113.643 114.554 -0.522 0.000 2.708 61 T HA -0.400 3.707 4.350 -0.405 0.000 0.266 61 T C 1.508 176.007 174.700 -0.335 0.000 1.037 61 T CA 4.684 66.475 62.100 -0.515 0.000 1.146 61 T CB -0.538 67.781 68.868 -0.914 0.000 0.865 61 T HN -0.136 7.649 8.240 -0.585 0.105 0.435 62 R N 0.002 120.359 120.500 -0.240 0.000 2.081 62 R HA -0.303 4.031 4.340 -0.010 0.000 0.235 62 R C 2.459 178.760 176.300 0.002 0.000 1.131 62 R CA 2.554 58.632 56.100 -0.037 0.000 0.960 62 R CB -1.286 29.048 30.300 0.058 0.000 0.856 62 R HN 0.285 8.271 8.270 -0.301 0.103 0.436 63 H N 1.884 120.893 119.070 -0.101 0.000 2.352 63 H HA -0.210 4.368 4.556 0.037 0.000 0.299 63 H C 1.829 177.130 175.328 -0.044 0.000 1.097 63 H CA 2.446 58.459 56.048 -0.058 0.000 1.311 63 H CB -0.554 29.110 29.762 -0.164 0.000 1.377 63 H HN 0.187 8.434 8.280 -0.056 0.000 0.504 64 S N -0.000 115.424 115.700 -0.460 0.000 2.440 64 S HA -0.298 3.970 4.470 -0.336 0.000 0.240 64 S C 2.080 176.592 174.600 -0.146 0.000 1.014 64 S CA 3.853 61.862 58.200 -0.318 0.000 0.980 64 S CB -0.671 62.380 63.200 -0.249 0.000 0.775 64 S HN 0.197 8.080 8.310 -0.394 0.190 0.499 65 L N 0.995 122.164 121.223 -0.090 0.000 2.127 65 L HA -0.187 4.142 4.340 -0.019 0.000 0.211 65 L C 2.318 179.175 176.870 -0.022 0.000 1.089 65 L CA 2.511 57.341 54.840 -0.018 0.000 0.757 65 L CB -0.696 41.398 42.059 0.059 0.000 0.899 65 L HN -0.065 7.935 8.230 -0.089 0.176 0.434 66 T N -3.102 111.422 114.554 -0.051 0.000 2.867 66 T HA -0.315 4.021 4.350 -0.024 0.000 0.268 66 T C 1.827 176.451 174.700 -0.127 0.000 1.057 66 T CA 3.926 65.984 62.100 -0.070 0.000 1.136 66 T CB -0.285 68.566 68.868 -0.028 0.000 0.874 66 T HN 0.238 8.308 8.240 -0.065 0.130 0.466 67 H N 1.447 120.469 119.070 -0.081 0.000 2.343 67 H HA -0.014 4.527 4.556 -0.025 0.000 0.303 67 H C 1.774 177.069 175.328 -0.056 0.000 1.068 67 H CA 2.689 58.696 56.048 -0.069 0.000 1.359 67 H CB 0.598 30.285 29.762 -0.124 0.000 1.402 67 H HN -0.639 7.451 8.280 -0.137 0.108 0.515 68 T N -4.529 110.058 114.554 0.056 0.000 2.915 68 T HA -0.141 4.217 4.350 0.014 0.000 0.269 68 T C 1.587 176.286 174.700 -0.002 0.000 1.071 68 T CA 1.480 63.587 62.100 0.011 0.000 1.132 68 T CB 0.856 69.715 68.868 -0.015 0.000 0.878 68 T HN -0.036 8.227 8.240 0.039 0.000 0.479 69 G N 2.654 111.450 108.800 -0.007 0.000 2.160 69 G HA2 -0.405 3.545 3.960 -0.016 0.000 0.244 69 G HA3 -0.405 3.545 3.960 -0.016 0.000 0.244 69 G C -0.311 174.573 174.900 -0.026 0.000 1.022 69 G CA -0.043 45.047 45.100 -0.016 0.000 0.741 69 G HN 0.001 8.076 8.290 -0.007 0.211 0.508 70 E N 0.289 120.474 120.200 -0.024 0.000 2.467 70 E HA -0.100 4.217 4.350 -0.056 0.000 0.321 70 E C -0.973 175.599 176.600 -0.046 0.000 1.388 70 E CA -1.342 55.034 56.400 -0.041 0.000 1.508 70 E CB -1.411 28.267 29.700 -0.036 0.000 1.250 70 E HN -0.144 8.182 8.360 -0.016 0.024 0.500 71 K N 1.740 122.109 120.400 -0.051 0.000 2.349 71 K HA -0.208 4.117 4.320 0.009 0.000 0.289 71 K C -0.892 175.629 176.600 -0.131 0.000 1.064 71 K CA 0.742 56.997 56.287 -0.053 0.000 0.947 71 K CB 0.128 32.590 32.500 -0.064 0.000 1.007 71 K HN -0.021 8.124 8.250 -0.052 0.074 0.478 72 N N 4.082 122.645 118.700 -0.228 0.000 1.952 72 N HA 0.182 4.774 4.740 -0.247 0.000 0.231 72 N C -0.653 174.573 175.510 -0.473 0.000 1.378 72 N CA 0.507 53.324 53.050 -0.389 0.000 0.828 72 N CB 3.309 41.475 38.487 -0.536 0.000 1.097 72 N HN 0.113 8.392 8.380 -0.168 0.000 0.476 73 F N 2.217 122.222 119.950 0.091 0.000 2.600 73 F HA 0.042 4.627 4.527 0.096 0.000 0.345 73 F C -0.402 175.527 175.800 0.214 0.000 1.271 73 F CA -0.111 57.972 58.000 0.140 0.000 1.138 73 F CB -2.134 36.961 39.000 0.158 0.000 1.449 73 F HN 0.160 8.369 8.300 -0.153 0.000 0.645 74 T N 7.354 122.007 114.554 0.165 0.000 2.752 74 T HA -0.018 4.587 4.350 0.143 -0.169 0.295 74 T C -0.475 174.379 174.700 0.256 0.000 0.923 74 T CA 1.067 63.263 62.100 0.161 0.000 1.112 74 T CB -0.125 68.775 68.868 0.053 0.000 0.884 74 T HN 0.015 8.255 8.240 0.038 0.023 0.525 75 C N 9.230 128.742 119.300 0.352 0.000 2.601 75 C HA -0.232 4.507 4.460 0.466 0.000 0.405 75 C C 0.284 175.466 174.990 0.320 0.000 1.441 75 C CA 0.417 59.689 59.018 0.423 0.000 1.555 75 C CB 0.137 28.178 27.740 0.501 0.000 2.450 75 C HN 0.752 9.090 8.230 0.364 0.110 0.614 76 D N 8.738 129.333 120.400 0.326 0.000 2.597 76 D HA -0.102 4.634 4.640 0.160 0.000 0.228 76 D C -1.190 175.263 176.300 0.255 0.000 1.120 76 D CA 0.765 54.903 54.000 0.230 0.000 1.083 76 D CB -1.221 39.674 40.800 0.158 0.000 1.116 76 D HN 0.346 8.925 8.370 0.348 0.000 0.487 77 S N 2.711 118.511 115.700 0.166 0.000 2.750 77 S HA 0.084 4.571 4.470 0.028 0.000 0.276 77 S C -1.786 172.837 174.600 0.038 0.000 1.165 77 S CA -1.462 56.770 58.200 0.053 0.000 1.047 77 S CB 1.311 64.475 63.200 -0.060 0.000 1.056 77 S HN -0.388 7.973 8.310 0.159 0.045 0.481 78 D N 4.599 125.010 120.400 0.019 0.000 2.533 78 D HA -0.237 4.519 4.640 0.024 -0.101 0.236 78 D C 1.499 177.808 176.300 0.015 0.000 1.137 78 D CA 1.646 55.657 54.000 0.017 0.000 0.867 78 D CB -0.024 40.782 40.800 0.010 0.000 1.170 78 D HN 0.175 8.553 8.370 0.014 0.000 0.474 79 G N 4.675 113.485 108.800 0.018 0.000 3.444 79 G HA2 -0.489 3.478 3.960 0.012 0.000 0.222 79 G HA3 -0.489 3.483 3.960 0.020 0.000 0.222 79 G C 0.716 175.630 174.900 0.024 0.000 1.358 79 G CA 1.267 46.378 45.100 0.018 0.000 0.880 79 G HN 0.487 8.996 8.290 0.017 -0.209 0.555 80 C N 5.493 124.818 119.300 0.042 0.000 2.463 80 C HA 0.194 4.683 4.460 0.049 0.000 0.430 80 C C -0.034 174.997 174.990 0.068 0.000 1.288 80 C CA -1.932 57.127 59.018 0.069 0.000 1.619 80 C CB -2.409 25.412 27.740 0.135 0.000 1.864 80 C HN -0.148 8.010 8.230 0.035 0.093 0.595 81 D N 4.364 124.783 120.400 0.031 0.000 3.032 81 D HA 0.045 4.961 4.640 0.083 -0.226 0.241 81 D C -0.694 175.591 176.300 -0.024 0.000 1.196 81 D CA 0.130 54.150 54.000 0.033 0.000 0.927 81 D CB -1.476 39.334 40.800 0.017 0.000 1.129 81 D HN -0.117 8.147 8.370 0.015 0.115 0.458 82 L N 0.454 121.642 121.223 -0.059 0.000 2.455 82 L HA -0.047 4.123 4.340 -0.284 0.000 0.272 82 L C -0.465 176.226 176.870 -0.298 0.000 1.174 82 L CA 0.476 55.152 54.840 -0.273 0.000 0.869 82 L CB 0.307 42.090 42.059 -0.460 0.000 1.130 82 L HN -0.310 7.828 8.230 0.002 0.093 0.474 83 R N 2.573 122.822 120.500 -0.418 0.000 2.229 83 R HA 0.036 4.473 4.340 -0.064 -0.136 0.328 83 R C -0.987 175.009 176.300 -0.508 0.000 1.009 83 R CA -0.433 55.500 56.100 -0.279 0.000 0.864 83 R CB 0.764 30.953 30.300 -0.186 0.000 1.085 83 R HN 0.229 8.250 8.270 -0.414 0.000 0.453 84 F N 2.864 122.844 119.950 0.050 0.000 2.497 84 F HA 0.353 4.909 4.527 0.049 0.000 0.331 84 F C 1.146 177.072 175.800 0.210 0.000 1.060 84 F CA -1.735 56.330 58.000 0.107 0.000 0.989 84 F CB 2.113 41.191 39.000 0.130 0.000 1.245 84 F HN 0.489 8.839 8.300 0.319 0.141 0.486 85 T N -2.953 111.807 114.554 0.343 0.000 2.857 85 T HA -0.175 4.321 4.350 0.243 0.000 0.266 85 T C -0.661 174.307 174.700 0.448 0.000 1.048 85 T CA 2.538 64.820 62.100 0.303 0.000 1.139 85 T CB 0.316 69.296 68.868 0.188 0.000 0.874 85 T HN 0.204 8.634 8.240 0.316 0.000 0.455 86 T N -4.658 110.090 114.554 0.324 0.000 2.896 86 T HA 0.212 4.392 4.350 -0.283 0.000 0.297 86 T C -0.154 174.318 174.700 -0.380 0.000 1.108 86 T CA -2.240 59.807 62.100 -0.088 0.000 1.004 86 T CB 3.002 71.840 68.868 -0.050 0.000 1.159 86 T HN -0.864 7.572 8.240 0.328 0.000 0.499 87 K N 1.547 121.347 120.400 -0.999 0.000 2.063 87 K HA -0.364 3.662 4.320 -0.489 0.000 0.208 87 K C 2.203 178.654 176.600 -0.248 0.000 1.048 87 K CA 4.386 60.294 56.287 -0.631 0.000 0.928 87 K CB -0.585 31.566 32.500 -0.582 0.000 0.713 87 K HN 0.446 7.936 8.250 -1.267 0.000 0.442 88 A N -1.469 121.234 122.820 -0.196 0.000 1.902 88 A HA -0.191 4.071 4.320 -0.097 0.000 0.217 88 A C 2.215 179.751 177.584 -0.080 0.000 1.181 88 A CA 3.022 54.998 52.037 -0.103 0.000 0.623 88 A CB -0.983 17.979 19.000 -0.063 0.000 0.818 88 A HN 0.319 8.328 8.150 -0.235 0.000 0.443 89 N N -1.165 117.507 118.700 -0.047 0.000 2.120 89 N HA -0.323 4.406 4.740 -0.019 0.000 0.188 89 N C 1.996 177.327 175.510 -0.298 0.000 1.024 89 N CA 2.816 55.850 53.050 -0.027 0.000 0.852 89 N CB -0.454 38.132 38.487 0.165 0.000 1.003 89 N HN -0.500 7.779 8.380 -0.036 0.078 0.424 90 M N 1.921 121.353 119.600 -0.280 0.000 2.080 90 M HA -0.492 3.129 4.480 -1.433 0.000 0.260 90 M C 1.528 177.678 176.300 -0.250 0.000 1.068 90 M CA 4.464 59.482 55.300 -0.470 0.000 1.109 90 M CB 0.078 32.710 32.600 0.054 0.000 1.342 90 M HN 0.272 8.532 8.290 -0.050 0.000 0.405 91 K N -1.223 119.104 120.400 -0.121 0.000 2.009 91 K HA -0.370 3.953 4.320 0.006 0.000 0.210 91 K C 2.457 179.038 176.600 -0.031 0.000 1.049 91 K CA 2.889 59.148 56.287 -0.047 0.000 0.929 91 K CB -0.751 31.711 32.500 -0.063 0.000 0.714 91 K HN 0.263 8.263 8.250 -0.123 0.177 0.440 92 K N -0.907 119.449 120.400 -0.073 0.000 2.020 92 K HA -0.416 3.893 4.320 -0.020 0.000 0.212 92 K C 2.248 178.807 176.600 -0.068 0.000 1.050 92 K CA 3.704 59.964 56.287 -0.046 0.000 0.929 92 K CB -0.223 32.263 32.500 -0.023 0.000 0.714 92 K HN 0.334 8.421 8.250 -0.090 0.108 0.443 93 H N 0.516 119.433 119.070 -0.254 0.000 2.290 93 H HA -0.323 4.200 4.556 -0.055 0.000 0.298 93 H C 1.902 177.113 175.328 -0.195 0.000 1.087 93 H CA 3.741 59.611 56.048 -0.296 0.000 1.291 93 H CB 0.007 29.269 29.762 -0.834 0.000 1.369 93 H HN -0.094 8.025 8.280 -0.267 0.000 0.492 94 F N 0.368 120.029 119.950 -0.482 0.000 2.120 94 F HA -0.406 3.859 4.527 -0.436 0.000 0.300 94 F C 2.050 177.682 175.800 -0.281 0.000 1.095 94 F CA 3.983 61.799 58.000 -0.308 0.000 1.249 94 F CB 0.076 39.072 39.000 -0.007 0.000 0.995 94 F HN 0.493 8.668 8.300 -0.028 0.108 0.480 95 N N -1.063 117.658 118.700 0.035 0.000 2.051 95 N HA -0.323 4.619 4.740 0.100 -0.142 0.192 95 N C 2.531 177.982 175.510 -0.100 0.000 1.049 95 N CA 3.547 56.609 53.050 0.019 0.000 0.845 95 N CB -0.196 38.310 38.487 0.031 0.000 1.031 95 N HN 0.267 8.567 8.380 0.056 0.114 0.425 96 R N -0.122 120.322 120.500 -0.093 0.000 2.133 96 R HA -0.304 3.982 4.340 -0.090 0.000 0.247 96 R C 1.829 178.009 176.300 -0.201 0.000 1.151 96 R CA 2.979 59.030 56.100 -0.081 0.000 0.971 96 R CB -0.124 30.211 30.300 0.059 0.000 0.866 96 R HN 0.216 8.447 8.270 -0.066 0.000 0.447 97 F N -5.581 113.992 119.950 -0.629 0.000 2.717 97 F HA 0.069 4.366 4.527 -0.383 0.000 0.295 97 F C 0.806 176.172 175.800 -0.722 0.000 1.117 97 F CA 1.754 59.318 58.000 -0.727 0.000 1.361 97 F CB 1.194 39.559 39.000 -1.059 0.000 1.112 97 F HN 0.335 8.307 8.300 -0.345 0.121 0.594 98 H N -3.749 115.200 119.070 -0.201 0.000 1.920 98 H HA 0.168 4.623 4.556 -0.168 0.000 0.186 98 H C -0.017 175.244 175.328 -0.112 0.000 0.924 98 H CA 0.445 56.342 56.048 -0.252 0.000 1.039 98 H CB 1.108 30.494 29.762 -0.628 0.000 1.126 98 H HN -0.081 7.676 8.280 -0.554 0.191 0.379 99 N N 1.503 120.230 118.700 0.045 0.000 3.193 99 N HA -0.056 4.751 4.740 0.111 0.000 0.312 99 N C 0.436 175.967 175.510 0.035 0.000 1.261 99 N CA 0.214 53.331 53.050 0.112 0.000 1.208 99 N CB -1.165 37.459 38.487 0.228 0.000 1.471 99 N HN -0.068 8.191 8.380 -0.009 0.115 0.548 100 I N -0.276 120.292 120.570 -0.004 0.000 2.406 100 I HA -0.222 3.926 4.170 -0.036 0.000 0.249 100 I C 0.896 177.009 176.117 -0.006 0.000 1.122 100 I CA 1.523 62.807 61.300 -0.026 0.000 1.431 100 I CB 0.193 38.161 38.000 -0.052 0.000 1.087 100 I HN 0.041 8.162 8.210 -0.002 0.088 0.424 101 K N 0.000 120.405 120.400 0.009 0.000 2.780 101 K HA 0.000 4.322 4.320 0.004 0.000 0.191 101 K CA 0.000 56.294 56.287 0.012 0.000 0.838 101 K CB 0.000 32.511 32.500 0.018 0.000 1.064 101 K HN 0.000 8.259 8.250 0.016 0.000 0.543