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 2rpr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLRP LEFLRTSLGG RFLVHESFLY RKEKAAGEKV YWMCRDQARL DATA SEQUENCE GCRSRAITQG HRIMVMRSHC HQPDLAGLEA LRQRERL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 S N 2.432 118.118 115.700 -0.022 0.000 2.707 2 S HA 0.179 4.638 4.470 -0.019 0.000 0.312 2 S C -1.001 173.584 174.600 -0.025 0.000 1.116 2 S CA 0.078 58.263 58.200 -0.024 0.000 1.078 2 S CB 1.192 64.374 63.200 -0.029 0.000 0.997 2 S HN 0.078 8.373 8.310 -0.026 0.000 0.477 3 S N 3.272 118.959 115.700 -0.022 0.000 2.557 3 S HA 0.288 4.744 4.470 -0.024 0.000 0.291 3 S C -1.000 173.589 174.600 -0.019 0.000 1.116 3 S CA 0.620 58.807 58.200 -0.021 0.000 0.992 3 S CB 1.187 64.376 63.200 -0.018 0.000 1.028 3 S HN 0.339 8.638 8.310 -0.018 0.000 0.484 4 G N 2.624 111.412 108.800 -0.021 0.000 2.355 4 G HA2 -0.035 3.916 3.960 -0.016 0.000 0.296 4 G HA3 -0.035 3.913 3.960 -0.020 0.000 0.296 4 G C -2.033 172.854 174.900 -0.021 0.000 1.507 4 G CA 0.073 45.162 45.100 -0.019 0.000 0.823 4 G HN -0.044 8.233 8.290 -0.023 0.000 0.569 5 S N 0.435 116.124 115.700 -0.018 0.000 2.640 5 S HA 0.463 4.920 4.470 -0.021 0.000 0.320 5 S C -1.099 173.491 174.600 -0.017 0.000 1.097 5 S CA -0.290 57.899 58.200 -0.018 0.000 1.092 5 S CB 0.045 63.237 63.200 -0.013 0.000 0.988 5 S HN 0.029 8.330 8.310 -0.015 0.000 0.470 6 S N 6.207 121.894 115.700 -0.022 0.000 2.537 6 S HA 0.195 4.656 4.470 -0.014 0.000 0.270 6 S C 0.472 175.058 174.600 -0.023 0.000 1.142 6 S CA -0.412 57.776 58.200 -0.020 0.000 0.870 6 S CB 1.432 64.620 63.200 -0.021 0.000 1.112 6 S HN -0.007 8.287 8.310 -0.026 0.000 0.466 7 G N 0.397 109.187 108.800 -0.016 0.000 2.511 7 G HA2 -0.139 3.810 3.960 -0.017 0.000 0.216 7 G HA3 -0.139 3.814 3.960 -0.010 0.000 0.216 7 G C -0.254 174.633 174.900 -0.023 0.000 1.218 7 G CA 1.014 46.105 45.100 -0.016 0.000 0.788 7 G HN -0.018 8.265 8.290 -0.011 0.000 0.560 8 L N 1.899 123.111 121.223 -0.018 0.000 2.334 8 L HA 0.195 4.520 4.340 -0.025 0.000 0.286 8 L C -0.820 176.014 176.870 -0.060 0.000 1.108 8 L CA -1.004 53.822 54.840 -0.022 0.000 0.875 8 L CB -0.036 42.029 42.059 0.011 0.000 1.246 8 L HN -0.570 7.654 8.230 -0.010 0.000 0.439 9 R N 8.392 128.833 120.500 -0.099 0.000 2.459 9 R HA 0.407 4.660 4.340 -0.145 0.000 0.281 9 R C -1.746 174.357 176.300 -0.327 0.000 1.050 9 R CA -2.672 53.330 56.100 -0.164 0.000 1.055 9 R CB 1.212 31.432 30.300 -0.132 0.000 1.045 9 R HN 0.007 8.227 8.270 -0.083 0.000 0.495 10 P HA -0.089 2.841 4.420 -2.565 -0.049 0.288 10 P C -1.462 175.485 177.300 -0.588 0.000 1.291 10 P CA -0.547 61.879 63.100 -1.124 0.000 0.766 10 P CB 0.669 31.983 31.700 -0.644 0.000 1.242 11 L N -3.076 117.942 121.223 -0.340 0.000 2.506 11 L HA 0.234 4.385 4.340 -0.315 0.000 0.257 11 L C -1.666 175.067 176.870 -0.228 0.000 0.964 11 L CA -0.934 53.756 54.840 -0.250 0.000 0.836 11 L CB 4.287 46.187 42.059 -0.264 0.000 1.384 11 L HN -0.269 7.836 8.230 -0.208 0.000 0.410 12 E N 3.049 122.970 120.200 -0.465 0.000 2.212 12 E HA 0.355 4.694 4.350 -0.019 0.000 0.270 12 E C -1.715 174.473 176.600 -0.686 0.000 0.956 12 E CA -1.469 54.745 56.400 -0.311 0.000 0.825 12 E CB 2.826 32.445 29.700 -0.135 0.000 1.167 12 E HN 0.246 8.316 8.360 -0.484 0.000 0.400 13 F N -1.258 118.704 119.950 0.021 0.000 2.675 13 F HA 0.289 4.882 4.527 -0.002 -0.067 0.324 13 F C -0.855 174.998 175.800 0.087 0.000 1.106 13 F CA -1.204 56.818 58.000 0.036 0.000 0.970 13 F CB 4.005 43.036 39.000 0.053 0.000 1.385 13 F HN 0.051 8.502 8.300 0.252 0.000 0.489 14 L N -2.626 118.807 121.223 0.349 0.000 2.415 14 L HA 0.336 4.786 4.340 0.183 0.000 0.256 14 L C -2.106 174.891 176.870 0.212 0.000 1.010 14 L CA -0.839 54.145 54.840 0.240 0.000 0.826 14 L CB 4.520 46.716 42.059 0.229 0.000 1.405 14 L HN 0.672 9.075 8.230 0.437 0.089 0.410 15 R N 0.038 120.596 120.500 0.097 0.000 2.476 15 R HA 0.349 4.745 4.340 0.092 0.000 0.305 15 R C -1.498 174.774 176.300 -0.046 0.000 0.965 15 R CA -0.698 55.433 56.100 0.052 0.000 0.867 15 R CB 2.406 32.738 30.300 0.055 0.000 1.176 15 R HN 0.381 8.693 8.270 0.071 0.000 0.447 16 T N 1.918 116.409 114.554 -0.104 0.000 2.926 16 T HA 0.355 4.619 4.350 -0.143 0.000 0.289 16 T C 0.506 175.157 174.700 -0.082 0.000 1.054 16 T CA -2.124 59.876 62.100 -0.167 0.000 1.015 16 T CB 2.071 70.706 68.868 -0.388 0.000 1.167 16 T HN -0.079 8.127 8.240 -0.058 0.000 0.526 17 S N 0.654 116.311 115.700 -0.072 0.000 2.731 17 S HA -0.043 4.413 4.470 -0.023 0.000 0.249 17 S C 0.460 175.050 174.600 -0.018 0.000 1.390 17 S CA 1.013 59.192 58.200 -0.034 0.000 0.964 17 S CB 0.134 63.317 63.200 -0.030 0.000 0.965 17 S HN -0.043 8.213 8.310 -0.091 0.000 0.579 18 L N -0.792 120.429 121.223 -0.004 0.000 2.908 18 L HA -0.282 4.066 4.340 0.013 0.000 0.288 18 L C 0.398 177.280 176.870 0.020 0.000 1.067 18 L CA 1.507 56.352 54.840 0.009 0.000 1.021 18 L CB -1.677 40.388 42.059 0.009 0.000 1.453 18 L HN 0.171 8.398 8.230 -0.005 0.000 0.448 19 G N 2.271 111.092 108.800 0.036 0.000 3.990 19 G HA2 -0.060 3.941 3.960 0.067 0.000 0.213 19 G HA3 -0.060 3.944 3.960 0.072 0.000 0.213 19 G C -0.622 174.344 174.900 0.109 0.000 0.849 19 G CA -0.459 44.682 45.100 0.069 0.000 0.857 19 G HN 0.260 8.570 8.290 0.034 0.000 0.484 20 G N 0.324 109.180 108.800 0.095 0.000 2.362 20 G HA2 -0.271 3.748 3.960 0.098 0.000 0.517 20 G HA3 -0.271 3.785 3.960 0.160 0.000 0.517 20 G C -2.594 172.420 174.900 0.190 0.000 1.256 20 G CA -0.592 44.589 45.100 0.135 0.000 1.027 20 G HN -0.592 7.734 8.290 0.059 0.000 0.491 21 R N -0.192 120.483 120.500 0.293 0.000 2.668 21 R HA 0.339 4.881 4.340 0.268 -0.041 0.279 21 R C -1.929 174.819 176.300 0.746 0.000 0.976 21 R CA -1.111 55.226 56.100 0.395 0.000 0.978 21 R CB 1.651 32.162 30.300 0.351 0.000 1.133 21 R HN 0.012 8.443 8.270 0.268 0.000 0.484 22 F N -1.600 118.557 119.950 0.345 0.000 2.411 22 F HA 0.669 5.610 4.527 0.469 -0.132 0.324 22 F C -0.200 175.751 175.800 0.252 0.000 1.086 22 F CA -2.879 55.332 58.000 0.351 0.000 1.028 22 F CB 2.870 42.001 39.000 0.219 0.000 1.284 22 F HN 0.461 8.946 8.300 0.531 0.133 0.501 23 L N -0.183 121.143 121.223 0.172 0.000 2.381 23 L HA 0.442 4.619 4.340 -0.272 0.000 0.274 23 L C -2.097 174.724 176.870 -0.082 0.000 0.988 23 L CA -0.732 53.941 54.840 -0.278 0.000 0.824 23 L CB 3.849 45.241 42.059 -1.111 0.000 1.263 23 L HN 0.101 8.445 8.230 0.190 0.000 0.410 24 V N 8.384 128.195 119.914 -0.171 0.000 2.364 24 V HA 0.356 4.743 4.120 0.111 -0.200 0.272 24 V C -1.578 174.483 176.094 -0.056 0.000 1.036 24 V CA -0.485 61.794 62.300 -0.034 0.000 0.880 24 V CB -0.060 31.735 31.823 -0.045 0.000 0.991 24 V HN -0.018 7.969 8.190 -0.339 0.000 0.460 25 H N 9.185 128.240 119.070 -0.024 0.000 3.042 25 H HA 0.043 4.508 4.556 -0.151 0.000 0.345 25 H C -0.973 174.423 175.328 0.113 0.000 1.052 25 H CA -0.178 55.820 56.048 -0.084 0.000 1.311 25 H CB 2.752 32.305 29.762 -0.349 0.000 1.810 25 H HN -0.200 8.264 8.280 0.307 0.000 0.505 26 E N 7.632 127.686 120.200 -0.242 0.000 2.513 26 E HA -0.324 3.874 4.350 -0.254 0.000 0.257 26 E C -1.316 175.053 176.600 -0.385 0.000 1.098 26 E CA 1.059 57.278 56.400 -0.302 0.000 0.752 26 E CB -1.196 28.320 29.700 -0.306 0.000 1.324 26 E HN 0.802 9.135 8.360 -0.045 0.000 0.403 27 S N -6.191 109.343 115.700 -0.276 0.000 3.445 27 S HA -0.353 3.997 4.470 -0.199 0.000 0.319 27 S C -1.348 172.971 174.600 -0.468 0.000 1.209 27 S CA 1.674 59.661 58.200 -0.355 0.000 0.934 27 S CB -0.857 62.076 63.200 -0.444 0.000 0.999 27 S HN 0.290 8.497 8.310 -0.154 0.011 0.582 28 F N -2.186 117.735 119.950 -0.048 0.000 2.712 28 F HA 0.485 4.944 4.527 -0.113 0.000 0.367 28 F C -1.184 174.611 175.800 -0.009 0.000 1.132 28 F CA -1.548 56.392 58.000 -0.100 0.000 1.066 28 F CB 3.260 42.065 39.000 -0.325 0.000 1.416 28 F HN -0.723 7.437 8.300 0.035 0.161 0.515 29 L N -2.586 118.670 121.223 0.056 0.000 2.410 29 L HA 0.655 5.313 4.340 0.206 -0.194 0.270 29 L C -1.332 175.346 176.870 -0.321 0.000 0.983 29 L CA -0.988 53.852 54.840 0.001 0.000 0.822 29 L CB 3.063 45.141 42.059 0.032 0.000 1.285 29 L HN 0.544 8.749 8.230 -0.041 0.000 0.409 30 Y N 0.700 120.914 120.300 -0.144 0.000 2.662 30 Y HA 0.525 5.260 4.550 -0.061 -0.222 0.335 30 Y C -0.903 174.970 175.900 -0.045 0.000 1.066 30 Y CA -2.315 55.755 58.100 -0.050 0.000 1.116 30 Y CB 4.367 42.900 38.460 0.121 0.000 1.308 30 Y HN 0.508 8.954 8.280 0.277 0.000 0.502 31 R N -2.449 118.266 120.500 0.359 0.000 2.628 31 R HA 0.425 5.051 4.340 0.476 0.000 0.288 31 R C -0.956 175.520 176.300 0.292 0.000 0.980 31 R CA -1.711 54.594 56.100 0.342 0.000 0.891 31 R CB 3.846 34.189 30.300 0.072 0.000 1.188 31 R HN 0.744 9.208 8.270 0.388 0.039 0.450 32 K N 5.502 125.777 120.400 -0.207 0.000 2.395 32 K HA -0.220 3.312 4.320 -1.596 -0.169 0.283 32 K C -0.397 175.984 176.600 -0.365 0.000 1.068 32 K CA 1.453 57.158 56.287 -0.970 0.000 1.039 32 K CB -0.075 31.732 32.500 -1.154 0.000 0.924 32 K HN 0.289 8.566 8.250 0.046 0.000 0.468 33 E N 8.450 128.495 120.200 -0.258 0.000 2.030 33 E HA -0.047 4.259 4.350 -0.074 0.000 0.189 33 E C -0.094 176.425 176.600 -0.135 0.000 0.974 33 E CA 1.627 57.962 56.400 -0.109 0.000 0.807 33 E CB 1.253 30.944 29.700 -0.015 0.000 0.771 33 E HN 0.355 8.421 8.360 -0.303 0.112 0.451 34 K N -5.156 115.156 120.400 -0.147 0.000 2.430 34 K HA 0.284 4.521 4.320 -0.138 0.000 0.268 34 K C -2.317 174.217 176.600 -0.109 0.000 1.043 34 K CA -1.468 54.728 56.287 -0.152 0.000 0.899 34 K CB 3.622 35.993 32.500 -0.215 0.000 1.472 34 K HN -0.744 7.438 8.250 -0.114 0.000 0.451 35 A N -1.074 121.695 122.820 -0.085 0.000 2.402 35 A HA 0.474 4.989 4.320 0.072 -0.152 0.291 35 A C -1.383 176.201 177.584 -0.001 0.000 1.051 35 A CA -0.351 51.682 52.037 -0.008 0.000 0.716 35 A CB 1.672 20.656 19.000 -0.028 0.000 1.223 35 A HN 0.322 8.407 8.150 -0.107 0.000 0.425 36 A N 2.232 125.096 122.820 0.073 0.000 2.503 36 A HA 0.175 4.492 4.320 -0.004 0.000 0.263 36 A C 0.557 178.172 177.584 0.051 0.000 1.360 36 A CA -1.101 50.969 52.037 0.055 0.000 0.969 36 A CB -0.222 18.859 19.000 0.135 0.000 1.000 36 A HN 0.733 8.889 8.150 0.177 0.100 0.530 37 G N 0.330 109.150 108.800 0.034 0.000 4.039 37 G HA2 -0.459 3.511 3.960 0.016 0.000 0.220 37 G HA3 -0.459 3.515 3.960 0.023 0.000 0.220 37 G C 0.325 175.249 174.900 0.039 0.000 1.391 37 G CA 1.157 46.273 45.100 0.027 0.000 0.920 37 G HN 0.347 8.534 8.290 0.025 0.118 0.599 38 E N 0.966 121.198 120.200 0.053 0.000 2.473 38 E HA 0.089 4.466 4.350 0.046 0.000 0.204 38 E C -1.115 175.531 176.600 0.076 0.000 0.994 38 E CA 0.166 56.599 56.400 0.055 0.000 0.945 38 E CB 0.970 30.697 29.700 0.045 0.000 0.990 38 E HN -0.100 8.222 8.360 0.059 0.074 0.493 39 K N -2.582 117.881 120.400 0.106 0.000 2.318 39 K HA 0.355 4.738 4.320 0.105 0.000 0.249 39 K C -1.524 175.186 176.600 0.184 0.000 0.942 39 K CA -1.338 55.028 56.287 0.132 0.000 0.808 39 K CB 2.993 35.576 32.500 0.139 0.000 1.189 39 K HN -0.648 7.667 8.250 0.109 0.000 0.428 40 V N 2.077 122.102 119.914 0.186 0.000 2.409 40 V HA 0.309 4.630 4.120 0.125 -0.126 0.290 40 V C -1.127 175.043 176.094 0.127 0.000 1.017 40 V CA -0.848 61.546 62.300 0.157 0.000 0.841 40 V CB 1.503 33.443 31.823 0.195 0.000 1.003 40 V HN 0.035 8.326 8.190 0.168 0.000 0.426 41 Y N 6.424 126.644 120.300 -0.133 0.000 2.346 41 Y HA 0.193 4.952 4.550 0.124 -0.135 0.330 41 Y C 0.019 175.769 175.900 -0.250 0.000 1.178 41 Y CA -0.059 58.009 58.100 -0.053 0.000 1.331 41 Y CB 1.080 39.517 38.460 -0.037 0.000 1.253 41 Y HN 0.118 8.649 8.280 0.418 0.000 0.529 42 W N -0.616 120.779 121.300 0.157 0.000 2.992 42 W HA 0.746 5.702 4.660 0.162 -0.198 0.342 42 W C -0.808 175.825 176.519 0.190 0.000 1.176 42 W CA -1.382 56.057 57.345 0.156 0.000 1.118 42 W CB 4.575 34.101 29.460 0.111 0.000 1.457 42 W HN 0.880 9.296 8.180 0.393 0.000 0.573 43 M N -3.718 116.160 119.600 0.463 0.000 2.371 43 M HA 0.512 5.322 4.480 0.331 -0.132 0.287 43 M C -1.479 174.953 176.300 0.220 0.000 1.149 43 M CA -1.390 54.095 55.300 0.308 0.000 0.929 43 M CB 3.395 36.091 32.600 0.160 0.000 1.683 43 M HN 0.495 9.080 8.290 0.514 0.013 0.470 44 C N 6.075 125.425 119.300 0.084 0.000 2.551 44 C HA -0.192 4.050 4.460 -0.644 -0.168 0.400 44 C C 1.819 176.713 174.990 -0.160 0.000 1.460 44 C CA 1.245 60.118 59.018 -0.241 0.000 1.447 44 C CB -1.127 26.515 27.740 -0.164 0.000 2.401 44 C HN 0.759 9.080 8.230 0.151 0.000 0.623 45 R N 7.480 127.834 120.500 -0.244 0.000 2.244 45 R HA -0.377 3.875 4.340 -0.147 0.000 0.252 45 R C 0.222 176.451 176.300 -0.118 0.000 1.177 45 R CA 2.744 58.721 56.100 -0.205 0.000 1.004 45 R CB -0.519 29.560 30.300 -0.368 0.000 0.873 45 R HN -0.044 7.912 8.270 -0.346 0.107 0.469 46 D N -1.329 118.975 120.400 -0.159 0.000 2.519 46 D HA 0.025 4.585 4.640 -0.132 0.000 0.238 46 D C 0.481 176.731 176.300 -0.084 0.000 1.192 46 D CA 0.859 54.759 54.000 -0.167 0.000 0.835 46 D CB -1.181 39.375 40.800 -0.408 0.000 0.975 46 D HN 0.035 8.223 8.370 -0.204 0.060 0.490 47 Q N -0.177 119.596 119.800 -0.046 0.000 2.269 47 Q HA -0.046 4.459 4.340 -0.006 -0.168 0.201 47 Q C 0.750 176.744 176.000 -0.009 0.000 0.946 47 Q CA 2.448 58.243 55.803 -0.014 0.000 0.877 47 Q CB -0.181 28.556 28.738 -0.001 0.000 0.963 47 Q HN 0.005 8.116 8.270 -0.052 0.128 0.472 48 A N -1.286 121.527 122.820 -0.011 0.000 2.115 48 A HA 0.009 4.329 4.320 0.000 0.000 0.211 48 A C 1.071 178.649 177.584 -0.010 0.000 1.169 48 A CA 1.571 53.606 52.037 -0.003 0.000 0.787 48 A CB -0.371 18.634 19.000 0.008 0.000 0.858 48 A HN -0.178 7.936 8.150 -0.017 0.026 0.474 49 R N -1.796 118.688 120.500 -0.026 0.000 2.056 49 R HA -0.000 4.328 4.340 -0.020 0.000 0.215 49 R C 0.771 177.045 176.300 -0.042 0.000 1.205 49 R CA 0.917 56.997 56.100 -0.034 0.000 1.020 49 R CB 0.454 30.725 30.300 -0.048 0.000 0.911 49 R HN -0.080 8.168 8.270 -0.037 0.000 0.451 50 L N -1.701 119.478 121.223 -0.073 0.000 2.688 50 L HA 0.128 4.450 4.340 -0.030 0.000 0.234 50 L C -0.441 176.435 176.870 0.010 0.000 1.192 50 L CA -0.993 53.818 54.840 -0.049 0.000 0.984 50 L CB 0.641 42.610 42.059 -0.151 0.000 1.232 50 L HN -0.568 7.507 8.230 -0.104 0.093 0.465 51 G N -1.974 106.826 108.800 -0.001 0.000 2.450 51 G HA2 -0.355 3.833 3.960 0.002 0.000 0.302 51 G HA3 -0.355 3.610 3.960 0.008 0.000 0.302 51 G C -1.290 173.622 174.900 0.019 0.000 0.957 51 G CA 0.680 45.784 45.100 0.008 0.000 1.005 51 G HN -0.080 8.097 8.290 -0.014 0.105 0.514 52 C N -0.700 118.619 119.300 0.032 0.000 2.325 52 C HA -0.000 4.472 4.460 0.020 0.000 0.347 52 C C 0.572 175.559 174.990 -0.005 0.000 1.263 52 C CA -0.576 58.464 59.018 0.038 0.000 1.806 52 C CB -0.061 27.768 27.740 0.149 0.000 2.405 52 C HN -0.092 8.028 8.230 0.018 0.121 0.537 53 R N 6.898 127.380 120.500 -0.030 0.000 2.388 53 R HA 0.095 4.435 4.340 -0.000 0.000 0.247 53 R C -0.568 175.708 176.300 -0.041 0.000 0.931 53 R CA -1.266 54.821 56.100 -0.021 0.000 1.082 53 R CB -0.352 29.938 30.300 -0.016 0.000 1.135 53 R HN 0.515 8.759 8.270 -0.043 0.000 0.525 54 S N 2.060 117.694 115.700 -0.111 0.000 2.481 54 S HA -0.185 4.174 4.470 -0.184 0.000 0.282 54 S C -0.933 173.683 174.600 0.026 0.000 1.243 54 S CA 1.328 59.411 58.200 -0.194 0.000 1.078 54 S CB 0.134 62.925 63.200 -0.681 0.000 0.916 54 S HN -0.753 7.397 8.310 -0.122 0.087 0.495 55 R N 4.386 124.927 120.500 0.069 0.000 2.787 55 R HA 0.503 5.108 4.340 0.286 -0.093 0.271 55 R C -1.839 174.550 176.300 0.148 0.000 0.993 55 R CA -1.430 54.776 56.100 0.178 0.000 0.993 55 R CB 4.005 34.394 30.300 0.149 0.000 1.155 55 R HN 0.017 8.290 8.270 0.006 0.000 0.486 56 A N -0.712 122.205 122.820 0.161 0.000 2.566 56 A HA 0.572 4.938 4.320 0.000 -0.045 0.292 56 A C -2.656 174.954 177.584 0.044 0.000 1.112 56 A CA -1.440 50.614 52.037 0.029 0.000 0.707 56 A CB 3.934 22.849 19.000 -0.142 0.000 1.302 56 A HN 0.337 8.539 8.150 0.263 0.106 0.409 57 I N -0.504 120.029 120.570 -0.061 0.000 2.466 57 I HA 0.608 4.965 4.170 0.028 -0.170 0.289 57 I C -0.673 175.433 176.117 -0.019 0.000 1.026 57 I CA -1.557 59.698 61.300 -0.075 0.000 1.078 57 I CB 3.889 41.719 38.000 -0.283 0.000 1.249 57 I HN 0.665 8.679 8.210 -0.100 0.136 0.429 58 T N 4.676 119.323 114.554 0.155 0.000 2.823 58 T HA 0.447 4.895 4.350 -0.019 -0.109 0.279 58 T C -1.014 173.776 174.700 0.149 0.000 0.998 58 T CA -2.230 59.946 62.100 0.127 0.000 0.994 58 T CB 2.007 71.028 68.868 0.256 0.000 0.960 58 T HN 0.535 8.980 8.240 0.342 0.000 0.448 59 Q N 5.993 125.849 119.800 0.093 0.000 2.269 59 Q HA 0.264 4.668 4.340 0.108 0.000 0.263 59 Q C 0.149 176.206 176.000 0.095 0.000 0.983 59 Q CA -0.391 55.464 55.803 0.087 0.000 0.777 59 Q CB 3.845 32.610 28.738 0.045 0.000 1.273 59 Q HN -0.482 7.822 8.270 0.057 0.000 0.440 60 G N 8.233 117.094 108.800 0.103 0.000 3.274 60 G HA2 -0.385 3.612 3.960 0.062 0.000 0.313 60 G HA3 -0.385 3.629 3.960 0.089 0.000 0.313 60 G C -0.383 174.620 174.900 0.171 0.000 1.295 60 G CA 1.568 46.727 45.100 0.098 0.000 1.004 60 G HN 0.701 9.051 8.290 0.099 0.000 0.614 61 H N 5.799 124.904 119.070 0.058 0.000 3.233 61 H HA 0.378 5.016 4.556 0.137 0.000 0.263 61 H C -0.970 174.368 175.328 0.016 0.000 1.168 61 H CA -0.740 55.350 56.048 0.070 0.000 1.159 61 H CB 1.518 31.308 29.762 0.048 0.000 1.593 61 H HN 0.010 8.405 8.280 0.193 0.000 0.580 62 R N -2.022 118.523 120.500 0.075 0.000 2.843 62 R HA 0.481 4.875 4.340 -0.125 -0.128 0.232 62 R C -0.460 175.767 176.300 -0.121 0.000 1.305 62 R CA -1.618 54.445 56.100 -0.060 0.000 1.096 62 R CB 2.918 33.189 30.300 -0.048 0.000 1.455 62 R HN -0.325 8.010 8.270 0.108 0.000 0.520 63 I N -2.897 117.541 120.570 -0.219 0.000 3.093 63 I HA 0.377 4.531 4.170 -0.238 -0.127 0.308 63 I C -1.891 174.065 176.117 -0.268 0.000 1.303 63 I CA -1.552 59.550 61.300 -0.331 0.000 0.975 63 I CB 4.177 41.765 38.000 -0.688 0.000 1.286 63 I HN -0.016 8.073 8.210 -0.201 0.000 0.459 64 M N 3.127 122.588 119.600 -0.231 0.000 2.484 64 M HA 0.356 4.782 4.480 -0.091 0.000 0.289 64 M C -2.064 174.196 176.300 -0.067 0.000 1.206 64 M CA -0.913 54.316 55.300 -0.119 0.000 0.892 64 M CB 4.563 37.106 32.600 -0.094 0.000 1.712 64 M HN 0.339 8.397 8.290 -0.257 0.078 0.462 65 V N 3.509 123.430 119.914 0.012 0.000 2.495 65 V HA 0.203 4.349 4.120 0.044 0.000 0.298 65 V C -0.569 175.531 176.094 0.010 0.000 1.031 65 V CA -0.440 61.889 62.300 0.048 0.000 0.871 65 V CB 1.075 32.969 31.823 0.119 0.000 0.988 65 V HN 0.339 8.537 8.190 0.014 0.000 0.432 66 M N 7.691 127.292 119.600 0.002 0.000 2.240 66 M HA -0.034 4.441 4.480 -0.008 0.000 0.257 66 M C 0.180 176.467 176.300 -0.023 0.000 1.107 66 M CA 2.784 58.081 55.300 -0.007 0.000 1.169 66 M CB 0.690 33.295 32.600 0.008 0.000 1.307 66 M HN 0.818 9.014 8.290 0.014 0.103 0.447 67 R N -1.726 118.742 120.500 -0.052 0.000 2.893 67 R HA 0.264 4.566 4.340 -0.064 0.000 0.245 67 R C -1.438 174.752 176.300 -0.184 0.000 1.192 67 R CA -0.982 55.062 56.100 -0.094 0.000 1.077 67 R CB 2.851 33.095 30.300 -0.093 0.000 1.253 67 R HN -0.499 7.743 8.270 -0.047 0.000 0.505 68 S N -1.979 113.607 115.700 -0.191 0.000 2.694 68 S HA -0.033 4.308 4.470 -0.214 0.000 0.278 68 S C -1.068 173.256 174.600 -0.460 0.000 1.152 68 S CA -0.217 57.841 58.200 -0.237 0.000 1.010 68 S CB 2.120 65.262 63.200 -0.096 0.000 1.104 68 S HN 0.037 8.265 8.310 -0.136 0.000 0.547 69 H N -2.037 116.893 119.070 -0.232 0.000 2.469 69 H HA 0.212 4.489 4.556 -0.465 0.000 0.342 69 H C -0.253 174.849 175.328 -0.378 0.000 1.115 69 H CA -0.126 55.630 56.048 -0.488 0.000 1.204 69 H CB 1.957 31.149 29.762 -0.949 0.000 1.492 69 H HN 0.281 8.520 8.280 -0.069 0.000 0.499 70 C N 3.888 123.046 119.300 -0.236 0.000 2.625 70 C HA 0.063 4.486 4.460 -0.060 0.000 0.285 70 C C -1.326 173.656 174.990 -0.012 0.000 1.279 70 C CA -1.293 57.675 59.018 -0.083 0.000 1.698 70 C CB -1.069 26.660 27.740 -0.018 0.000 1.821 70 C HN 0.601 8.672 8.230 -0.266 0.000 0.600 71 H N -4.381 114.683 119.070 -0.010 0.000 2.977 71 H HA 0.215 4.791 4.556 0.034 0.000 0.350 71 H C -1.806 173.605 175.328 0.138 0.000 1.238 71 H CA -1.587 54.474 56.048 0.021 0.000 1.124 71 H CB 1.156 30.904 29.762 -0.023 0.000 1.866 71 H HN -0.678 7.128 8.280 -0.628 0.097 0.550 72 Q N -0.272 119.747 119.800 0.366 0.000 2.226 72 Q HA 0.394 4.965 4.340 0.385 0.000 0.256 72 Q C -1.814 174.459 176.000 0.455 0.000 0.962 72 Q CA -3.380 52.632 55.803 0.349 0.000 0.887 72 Q CB 0.093 28.922 28.738 0.151 0.000 1.282 72 Q HN 0.124 8.584 8.270 0.316 0.000 0.449 73 P HA 0.008 4.375 4.420 -0.088 0.000 0.271 73 P C -1.339 175.913 177.300 -0.080 0.000 1.218 73 P CA 0.059 62.996 63.100 -0.270 0.000 0.780 73 P CB 1.050 32.233 31.700 -0.863 0.000 0.901 74 D N 2.583 122.954 120.400 -0.048 0.000 2.434 74 D HA 0.314 4.938 4.640 -0.028 0.000 0.275 74 D C 0.843 177.118 176.300 -0.041 0.000 1.172 74 D CA -0.580 53.405 54.000 -0.024 0.000 0.916 74 D CB 0.512 41.319 40.800 0.012 0.000 1.041 74 D HN 0.251 8.597 8.370 -0.040 0.000 0.501 75 L N 1.596 122.779 121.223 -0.067 0.000 2.270 75 L HA -0.448 3.853 4.340 -0.066 0.000 0.217 75 L C 1.514 178.367 176.870 -0.028 0.000 1.107 75 L CA 2.591 57.397 54.840 -0.057 0.000 0.772 75 L CB -0.438 41.583 42.059 -0.063 0.000 0.902 75 L HN 0.466 8.646 8.230 -0.083 0.000 0.439 76 A N -1.681 121.127 122.820 -0.020 0.000 1.898 76 A HA -0.146 4.168 4.320 -0.009 0.000 0.214 76 A C 2.125 179.709 177.584 0.000 0.000 1.183 76 A CA 2.448 54.480 52.037 -0.009 0.000 0.622 76 A CB -0.785 18.210 19.000 -0.007 0.000 0.824 76 A HN -0.065 8.017 8.150 -0.023 0.055 0.444 77 G N -1.500 107.303 108.800 0.005 0.000 2.453 77 G HA2 -0.108 3.862 3.960 0.016 0.000 0.215 77 G HA3 -0.108 3.865 3.960 0.021 0.000 0.215 77 G C 1.084 176.003 174.900 0.030 0.000 1.147 77 G CA 1.116 46.227 45.100 0.018 0.000 0.802 77 G HN -0.251 7.941 8.290 0.001 0.098 0.535 78 L N -0.010 121.228 121.223 0.025 0.000 2.093 78 L HA -0.199 4.184 4.340 0.073 0.000 0.208 78 L C 1.556 178.446 176.870 0.033 0.000 1.085 78 L CA 2.807 57.672 54.840 0.040 0.000 0.755 78 L CB -0.003 42.066 42.059 0.016 0.000 0.904 78 L HN 0.131 8.366 8.230 0.009 0.000 0.435 79 E N -2.032 118.176 120.200 0.014 0.000 2.152 79 E HA -0.326 4.032 4.350 0.014 0.000 0.192 79 E C 2.070 178.679 176.600 0.014 0.000 0.983 79 E CA 2.850 59.256 56.400 0.011 0.000 0.818 79 E CB -0.394 29.306 29.700 0.001 0.000 0.758 79 E HN -0.585 7.778 8.360 0.005 0.000 0.467 80 A N -1.850 120.978 122.820 0.014 0.000 2.067 80 A HA -0.147 4.178 4.320 0.008 0.000 0.219 80 A C 1.905 179.497 177.584 0.013 0.000 1.158 80 A CA 2.579 54.623 52.037 0.012 0.000 0.661 80 A CB -0.528 18.479 19.000 0.011 0.000 0.801 80 A HN -0.512 7.547 8.150 0.014 0.099 0.452 81 L N -4.820 116.418 121.223 0.024 0.000 2.416 81 L HA -0.136 4.204 4.340 -0.000 0.000 0.216 81 L C 1.443 178.323 176.870 0.016 0.000 1.098 81 L CA 1.491 56.343 54.840 0.019 0.000 0.840 81 L CB 0.138 42.228 42.059 0.052 0.000 0.981 81 L HN -0.853 7.232 8.230 0.032 0.164 0.462 82 R N -1.491 119.025 120.500 0.026 0.000 2.161 82 R HA -0.260 4.100 4.340 0.034 0.000 0.213 82 R C 1.907 178.217 176.300 0.017 0.000 1.055 82 R CA 3.082 59.199 56.100 0.028 0.000 0.996 82 R CB -0.079 30.240 30.300 0.032 0.000 0.901 82 R HN -0.742 7.391 8.270 0.028 0.154 0.456 83 Q N -0.765 119.042 119.800 0.011 0.000 2.084 83 Q HA -0.318 4.027 4.340 0.009 0.000 0.202 83 Q C 0.887 176.889 176.000 0.004 0.000 0.978 83 Q CA 3.069 58.876 55.803 0.007 0.000 0.844 83 Q CB -0.367 28.374 28.738 0.005 0.000 0.898 83 Q HN -0.347 7.930 8.270 0.012 0.000 0.426 84 R N -3.895 116.605 120.500 -0.001 0.000 2.316 84 R HA -0.114 4.223 4.340 -0.005 0.000 0.202 84 R C 0.558 176.854 176.300 -0.006 0.000 1.029 84 R CA 1.266 57.361 56.100 -0.007 0.000 1.018 84 R CB -0.238 30.051 30.300 -0.017 0.000 0.888 84 R HN -0.246 8.023 8.270 -0.002 0.000 0.471 85 E N 0.657 120.858 120.200 0.002 0.000 2.206 85 E HA 0.021 4.373 4.350 0.003 0.000 0.195 85 E C 1.100 177.710 176.600 0.016 0.000 0.935 85 E CA 1.072 57.478 56.400 0.009 0.000 0.875 85 E CB 1.107 30.820 29.700 0.022 0.000 0.841 85 E HN -0.248 7.891 8.360 0.005 0.224 0.477 86 R N -1.094 119.416 120.500 0.017 0.000 2.325 86 R HA -0.065 4.288 4.340 0.021 0.000 0.214 86 R C -1.224 175.083 176.300 0.012 0.000 0.961 86 R CA 0.724 56.834 56.100 0.017 0.000 1.086 86 R CB -0.073 30.238 30.300 0.018 0.000 1.037 86 R HN -0.095 8.185 8.270 0.016 0.000 0.493 87 L N 0.000 121.228 121.223 0.008 0.000 2.949 87 L HA 0.000 4.344 4.340 0.006 0.000 0.249 87 L CA 0.000 54.843 54.840 0.005 0.000 0.813 87 L CB 0.000 42.061 42.059 0.003 0.000 0.961 87 L HN 0.000 8.115 8.230 0.008 0.120 0.502