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 2fuu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSDTKLY cIcKTPYDES KFYIGcDRcQ NWYHGRcVGI LQSEAELIDE DATA SEQUENCE YVcPQcQSTE DA 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 P HA 0.053 4.473 4.420 0.000 0.000 0.262 2 P C -1.080 176.220 177.300 0.000 0.000 1.182 2 P CA 0.039 63.140 63.100 0.001 0.000 0.761 2 P CB 0.495 32.196 31.700 0.001 0.000 0.795 3 L N 1.221 122.444 121.223 0.000 0.000 2.329 3 L HA 0.218 4.558 4.340 -0.000 0.000 0.279 3 L C 0.634 177.504 176.870 0.000 0.000 1.014 3 L CA -0.579 54.261 54.840 -0.000 0.000 0.814 3 L CB 0.979 43.038 42.059 -0.001 0.000 1.257 3 L HN -0.226 8.004 8.230 0.000 0.000 0.424 4 G N 1.978 110.778 108.800 -0.000 0.000 2.682 4 G HA2 0.096 4.057 3.960 0.001 0.000 0.221 4 G HA3 0.096 4.056 3.960 0.001 0.000 0.221 4 G C -0.589 174.311 174.900 0.000 0.000 1.386 4 G CA -0.352 44.748 45.100 0.000 0.000 0.909 4 G HN 0.381 8.671 8.290 -0.000 0.000 0.558 5 S N 0.581 116.281 115.700 -0.000 0.000 2.526 5 S HA 0.158 4.628 4.470 -0.000 0.000 0.293 5 S C -1.539 173.059 174.600 -0.003 0.000 1.092 5 S CA -0.511 57.688 58.200 -0.001 0.000 0.980 5 S CB 2.396 65.596 63.200 0.000 0.000 1.048 5 S HN -0.262 8.048 8.310 -0.001 0.000 0.483 6 D N 2.510 122.908 120.400 -0.003 0.000 2.339 6 D HA 0.103 4.740 4.640 -0.006 0.000 0.241 6 D C -0.769 175.527 176.300 -0.006 0.000 1.183 6 D CA 0.120 54.117 54.000 -0.005 0.000 0.859 6 D CB 0.252 41.050 40.800 -0.004 0.000 1.067 6 D HN 0.057 8.426 8.370 -0.002 0.000 0.484 7 T N 0.226 114.774 114.554 -0.011 0.000 2.887 7 T HA 0.446 4.789 4.350 -0.011 0.000 0.292 7 T C -0.767 173.918 174.700 -0.026 0.000 1.087 7 T CA -0.997 61.094 62.100 -0.016 0.000 1.009 7 T CB 1.468 70.325 68.868 -0.018 0.000 1.203 7 T HN -0.012 8.222 8.240 -0.011 0.000 0.518 8 K N 0.416 120.794 120.400 -0.036 0.000 2.349 8 K HA 0.389 4.684 4.320 -0.042 0.000 0.243 8 K C -1.498 175.035 176.600 -0.110 0.000 1.058 8 K CA -0.521 55.737 56.287 -0.049 0.000 0.871 8 K CB 1.299 33.783 32.500 -0.027 0.000 1.337 8 K HN -0.045 8.186 8.250 -0.032 0.000 0.469 9 L N -3.128 118.015 121.223 -0.132 0.000 2.211 9 L HA 0.418 4.424 4.340 -0.557 0.000 0.259 9 L C -0.530 176.230 176.870 -0.184 0.000 1.031 9 L CA -1.226 53.422 54.840 -0.321 0.000 0.877 9 L CB 0.987 42.895 42.059 -0.251 0.000 1.457 9 L HN 0.066 8.256 8.230 -0.066 0.000 0.466 10 Y N -1.715 118.679 120.300 0.156 0.000 2.806 10 Y HA -0.145 4.478 4.550 0.124 0.001 0.216 10 Y C 0.963 176.984 175.900 0.202 0.000 0.928 10 Y CA 0.424 58.639 58.100 0.193 0.000 0.941 10 Y CB -0.520 38.102 38.460 0.269 0.000 1.058 10 Y HN -0.314 7.412 8.280 -0.923 0.000 0.498 11 c N -0.381 118.497 118.600 0.463 0.000 2.275 11 c HA -0.191 4.715 4.570 0.559 0.000 0.391 11 c C 1.776 175.987 174.090 0.201 0.000 1.503 11 c CA 0.922 57.407 56.329 0.260 0.000 1.502 11 c CB -0.213 42.013 42.510 -0.473 0.000 2.529 11 c HN 0.275 8.921 8.230 0.693 0.000 0.588 12 I N 1.307 121.981 120.570 0.174 0.000 2.953 12 I HA -0.221 3.988 4.170 0.066 0.000 0.271 12 I C -0.397 175.710 176.117 -0.016 0.000 1.286 12 I CA 1.473 62.781 61.300 0.014 0.000 1.449 12 I CB -1.333 36.563 38.000 -0.173 0.000 1.086 12 I HN 0.303 8.658 8.210 0.241 0.000 0.483 13 c N -0.877 117.707 118.600 -0.027 0.000 2.396 13 c HA 0.172 4.738 4.570 -0.006 0.000 0.334 13 c C -0.960 173.164 174.090 0.057 0.000 1.313 13 c CA -1.898 54.427 56.329 -0.006 0.000 1.719 13 c CB -1.129 41.360 42.510 -0.036 0.000 1.893 13 c HN -0.338 7.732 8.230 -0.053 0.129 0.589 14 K N -1.246 119.191 120.400 0.061 0.000 4.418 14 K HA -0.445 3.911 4.320 0.059 0.000 0.285 14 K C -1.372 175.301 176.600 0.121 0.000 0.874 14 K CA 0.909 57.239 56.287 0.072 0.000 0.844 14 K CB -3.347 29.180 32.500 0.045 0.000 1.691 14 K HN -0.094 8.075 8.250 0.049 0.109 0.433 15 T N -0.125 114.543 114.554 0.191 0.000 3.237 15 T HA 0.293 4.757 4.350 0.189 0.000 0.319 15 T C -2.378 172.526 174.700 0.340 0.000 1.037 15 T CA -2.885 59.381 62.100 0.276 0.000 1.048 15 T CB 2.578 71.710 68.868 0.441 0.000 1.081 15 T HN -0.598 7.754 8.240 0.188 0.000 0.455 16 P HA -0.072 4.373 4.420 0.041 0.000 0.275 16 P C -1.500 176.148 177.300 0.581 0.000 1.270 16 P CA -1.110 62.143 63.100 0.255 0.000 0.791 16 P CB 0.490 32.272 31.700 0.136 0.000 1.089 17 Y N -0.613 120.017 120.300 0.550 0.000 2.620 17 Y HA -0.244 4.469 4.550 0.271 0.000 0.330 17 Y C 0.081 176.097 175.900 0.193 0.000 1.186 17 Y CA 0.109 58.388 58.100 0.299 0.000 1.467 17 Y CB 0.402 38.895 38.460 0.056 0.000 1.262 17 Y HN -0.061 8.741 8.280 0.869 0.000 0.550 18 D N 7.735 128.389 120.400 0.424 0.000 2.602 18 D HA 0.260 4.877 4.640 -0.037 0.000 0.245 18 D C -0.368 175.903 176.300 -0.048 0.000 1.325 18 D CA -0.611 53.430 54.000 0.068 0.000 0.952 18 D CB 2.673 43.523 40.800 0.082 0.000 1.317 18 D HN -0.307 8.644 8.370 0.969 0.000 0.577 19 E N 2.180 122.224 120.200 -0.261 0.000 2.526 19 E HA -0.283 3.909 4.350 -0.263 0.000 0.205 19 E C -0.156 176.424 176.600 -0.034 0.000 1.104 19 E CA 2.718 58.994 56.400 -0.208 0.000 0.899 19 E CB -0.317 29.255 29.700 -0.214 0.000 0.838 19 E HN 0.465 8.650 8.360 -0.292 0.000 0.564 20 S N -3.006 112.692 115.700 -0.005 0.000 2.523 20 S HA 0.074 4.559 4.470 0.025 0.000 0.217 20 S C -0.655 173.961 174.600 0.027 0.000 0.996 20 S CA 0.367 58.575 58.200 0.014 0.000 0.921 20 S CB 0.551 63.744 63.200 -0.011 0.000 0.829 20 S HN -0.320 7.781 8.310 -0.015 0.200 0.495 21 K N 2.043 122.457 120.400 0.024 0.000 2.292 21 K HA 0.188 4.364 4.320 -0.241 0.000 0.257 21 K C -1.923 174.633 176.600 -0.073 0.000 0.940 21 K CA -1.366 54.806 56.287 -0.192 0.000 0.811 21 K CB 1.949 34.191 32.500 -0.430 0.000 1.120 21 K HN 0.267 8.354 8.250 0.096 0.221 0.428 22 F N 0.581 120.384 119.950 -0.246 0.000 2.450 22 F HA 0.398 5.050 4.527 0.209 0.000 0.332 22 F C -2.215 173.384 175.800 -0.334 0.000 1.093 22 F CA -1.807 56.140 58.000 -0.089 0.000 1.003 22 F CB 1.557 40.544 39.000 -0.021 0.000 1.151 22 F HN 0.090 7.987 8.300 -0.671 0.000 0.474 23 Y N -0.296 120.019 120.300 0.026 0.000 2.675 23 Y HA 1.038 5.719 4.550 -0.171 -0.233 0.328 23 Y C -0.215 175.678 175.900 -0.010 0.000 1.092 23 Y CA -2.057 56.000 58.100 -0.072 0.000 1.190 23 Y CB 3.960 42.344 38.460 -0.128 0.000 1.350 23 Y HN 0.038 8.652 8.280 0.557 0.000 0.525 24 I N -6.507 114.127 120.570 0.106 0.000 2.610 24 I HA 0.431 4.624 4.170 0.038 0.000 0.289 24 I C -1.678 174.495 176.117 0.092 0.000 1.163 24 I CA -2.091 59.164 61.300 -0.076 0.000 1.044 24 I CB 3.605 41.158 38.000 -0.745 0.000 1.251 24 I HN -0.296 8.014 8.210 0.166 0.000 0.424 25 G N 3.196 112.168 108.800 0.287 0.000 2.339 25 G HA2 0.089 4.197 3.960 0.018 0.000 0.287 25 G HA3 0.089 4.293 3.960 0.406 0.000 0.287 25 G C -0.904 174.112 174.900 0.193 0.000 1.163 25 G CA -1.467 43.779 45.100 0.242 0.000 0.872 25 G HN 0.160 8.612 8.290 0.270 0.000 0.464 26 c N 6.597 125.195 118.600 -0.005 0.000 2.409 26 c HA -0.253 4.560 4.570 0.224 -0.109 0.399 26 c C 0.932 175.023 174.090 0.001 0.000 1.505 26 c CA 0.950 57.320 56.329 0.068 0.000 1.435 26 c CB -1.746 40.746 42.510 -0.030 0.000 2.462 26 c HN 1.179 9.093 8.230 -0.348 0.108 0.619 27 D N 7.905 128.321 120.400 0.025 0.000 2.144 27 D HA -0.250 4.418 4.640 0.047 0.000 0.199 27 D C 0.590 176.880 176.300 -0.017 0.000 0.984 27 D CA 3.061 57.071 54.000 0.016 0.000 0.834 27 D CB 0.389 41.193 40.800 0.006 0.000 0.955 27 D HN 0.488 8.856 8.370 -0.004 0.000 0.465 28 R N -2.373 118.105 120.500 -0.037 0.000 2.225 28 R HA 0.111 4.432 4.340 -0.030 0.000 0.194 28 R C 0.418 176.691 176.300 -0.046 0.000 0.957 28 R CA 1.160 57.237 56.100 -0.038 0.000 1.042 28 R CB 1.211 31.486 30.300 -0.042 0.000 1.004 28 R HN 0.316 8.543 8.270 -0.049 0.013 0.509 29 c N -2.758 115.809 118.600 -0.054 0.000 2.512 29 c HA 0.204 4.740 4.570 -0.056 0.000 0.276 29 c C 0.010 174.008 174.090 -0.152 0.000 1.368 29 c CA -0.715 55.572 56.329 -0.070 0.000 1.755 29 c CB 0.134 42.634 42.510 -0.017 0.000 2.008 29 c HN -0.166 7.957 8.230 -0.043 0.081 0.511 30 Q N -0.894 118.783 119.800 -0.206 0.000 2.506 30 Q HA -0.443 3.793 4.340 -0.258 -0.051 0.268 30 Q C -1.998 173.515 176.000 -0.811 0.000 1.002 30 Q CA 1.287 56.895 55.803 -0.325 0.000 1.052 30 Q CB -3.233 25.405 28.738 -0.166 0.000 1.383 30 Q HN 0.630 8.649 8.270 -0.144 0.165 0.537 31 N N -4.413 113.687 118.700 -0.999 0.000 2.509 31 N HA 0.368 3.367 4.740 -2.901 0.000 0.280 31 N C -2.429 171.999 175.510 -1.802 0.000 1.306 31 N CA -1.494 50.497 53.050 -1.765 0.000 0.782 31 N CB 1.716 39.678 38.487 -0.875 0.000 1.493 31 N HN -0.353 7.688 8.380 -0.592 -0.016 0.498 32 W N -5.150 115.811 121.300 -0.564 0.000 2.689 32 W HA 0.962 5.443 4.660 -0.745 -0.268 0.340 32 W C -1.326 174.767 176.519 -0.710 0.000 1.060 32 W CA -1.450 55.491 57.345 -0.672 0.000 1.218 32 W CB 2.749 31.923 29.460 -0.477 0.000 1.410 32 W HN -0.061 6.599 8.180 -2.534 0.000 0.528 33 Y N -5.558 114.970 120.300 0.379 0.000 2.644 33 Y HA 0.355 5.078 4.550 0.147 -0.086 0.338 33 Y C -0.733 175.040 175.900 -0.212 0.000 1.119 33 Y CA -2.336 55.814 58.100 0.082 0.000 1.060 33 Y CB 2.327 40.732 38.460 -0.092 0.000 1.294 33 Y HN -0.347 7.820 8.280 -0.188 0.000 0.472 34 H N -0.063 118.842 119.070 -0.274 0.000 2.732 34 H HA 0.261 4.295 4.556 -1.341 -0.283 0.351 34 H C 1.857 176.863 175.328 -0.538 0.000 1.090 34 H CA -1.002 54.575 56.048 -0.785 0.000 1.431 34 H CB 0.288 29.668 29.762 -0.637 0.000 1.447 34 H HN 0.735 8.282 8.280 -1.221 0.000 0.582 35 G N 2.037 110.388 108.800 -0.748 0.000 2.556 35 G HA2 -0.480 3.445 3.960 -0.058 0.000 0.220 35 G HA3 -0.480 3.618 3.960 0.231 0.000 0.220 35 G C 0.769 175.669 174.900 0.000 0.000 1.156 35 G CA 2.367 47.387 45.100 -0.133 0.000 0.766 35 G HN 0.157 7.311 8.290 -1.893 0.000 0.583 36 R N -2.212 118.289 120.500 0.002 0.000 2.193 36 R HA -0.093 4.370 4.340 0.067 -0.083 0.213 36 R C 1.906 178.206 176.300 0.000 0.000 1.055 36 R CA 1.613 57.740 56.100 0.045 0.000 0.995 36 R CB -1.361 28.985 30.300 0.077 0.000 0.893 36 R HN -0.015 8.216 8.270 -0.073 -0.005 0.459 37 c N -0.698 117.871 118.600 -0.053 0.000 2.403 37 c HA -0.277 4.250 4.570 -0.072 0.000 0.282 37 c C 0.523 174.545 174.090 -0.114 0.000 1.297 37 c CA 2.241 58.493 56.329 -0.128 0.000 1.785 37 c CB -1.423 40.847 42.510 -0.400 0.000 1.963 37 c HN 0.227 8.214 8.230 -0.084 0.193 0.507 38 V N -5.495 114.376 119.914 -0.072 0.000 3.276 38 V HA 0.321 4.363 4.120 -0.130 0.000 0.319 38 V C -0.186 175.905 176.094 -0.005 0.000 1.427 38 V CA -1.574 60.680 62.300 -0.076 0.000 1.102 38 V CB 0.315 32.096 31.823 -0.071 0.000 1.020 38 V HN -0.816 7.215 8.190 -0.035 0.137 0.456 39 G N 0.919 109.727 108.800 0.012 0.000 2.289 39 G HA2 -0.403 3.580 3.960 0.038 0.000 0.280 39 G HA3 -0.403 3.571 3.960 0.023 0.000 0.280 39 G C -1.302 173.637 174.900 0.066 0.000 1.089 39 G CA 0.709 45.829 45.100 0.034 0.000 0.939 39 G HN 0.398 8.487 8.290 0.002 0.202 0.499 40 I N -1.248 119.378 120.570 0.093 0.000 2.982 40 I HA 0.251 4.490 4.170 0.115 0.000 0.312 40 I C -0.059 176.139 176.117 0.135 0.000 1.041 40 I CA -2.042 59.333 61.300 0.125 0.000 1.053 40 I CB 2.776 40.874 38.000 0.163 0.000 1.248 40 I HN 0.166 8.311 8.210 0.083 0.115 0.471 41 L N 1.411 122.707 121.223 0.122 0.000 2.473 41 L HA -0.192 4.198 4.340 0.083 0.000 0.265 41 L C 0.833 177.780 176.870 0.128 0.000 1.243 41 L CA 0.534 55.433 54.840 0.098 0.000 0.822 41 L CB -0.131 41.965 42.059 0.063 0.000 1.101 41 L HN -0.001 8.300 8.230 0.119 0.000 0.507 42 Q N 0.033 119.860 119.800 0.046 0.000 2.008 42 Q HA -0.234 4.125 4.340 0.031 0.000 0.196 42 Q C 2.432 178.254 176.000 -0.296 0.000 0.973 42 Q CA 3.120 58.866 55.803 -0.095 0.000 0.826 42 Q CB -0.078 28.591 28.738 -0.114 0.000 0.894 42 Q HN 0.430 8.716 8.270 0.026 0.000 0.439 43 S N -0.727 114.874 115.700 -0.165 0.000 2.474 43 S HA -0.235 4.102 4.470 -0.223 0.000 0.235 43 S C 1.508 176.057 174.600 -0.085 0.000 0.997 43 S CA 1.989 60.099 58.200 -0.150 0.000 0.949 43 S CB -1.276 61.875 63.200 -0.082 0.000 0.766 43 S HN 0.155 8.408 8.310 -0.096 0.000 0.517 44 E N -0.299 119.889 120.200 -0.020 0.000 2.352 44 E HA -0.301 4.081 4.350 0.053 0.000 0.203 44 E C 0.348 176.976 176.600 0.047 0.000 1.024 44 E CA 2.388 58.817 56.400 0.048 0.000 0.842 44 E CB -0.392 29.371 29.700 0.106 0.000 0.753 44 E HN 0.319 8.594 8.360 -0.014 0.076 0.508 45 A N -3.151 119.674 122.820 0.009 0.000 1.929 45 A HA -0.077 4.300 4.320 0.094 0.000 0.216 45 A C 1.294 178.887 177.584 0.015 0.000 1.176 45 A CA 2.091 54.157 52.037 0.048 0.000 0.628 45 A CB -0.031 18.998 19.000 0.049 0.000 0.816 45 A HN -0.676 7.348 8.150 -0.094 0.070 0.444 46 E N -1.541 118.641 120.200 -0.031 0.000 2.057 46 E HA -0.088 4.261 4.350 -0.001 0.000 0.190 46 E C 1.841 178.445 176.600 0.007 0.000 0.969 46 E CA 1.660 58.050 56.400 -0.015 0.000 0.812 46 E CB 0.813 30.488 29.700 -0.042 0.000 0.777 46 E HN -0.006 8.189 8.360 -0.077 0.119 0.455 47 L N -4.578 116.648 121.223 0.004 0.000 2.749 47 L HA -0.060 4.290 4.340 0.017 0.000 0.245 47 L C -0.750 176.146 176.870 0.044 0.000 1.156 47 L CA 1.257 56.108 54.840 0.020 0.000 0.890 47 L CB -0.526 41.542 42.059 0.015 0.000 1.036 47 L HN -0.505 7.717 8.230 -0.013 0.000 0.441 48 I N -1.135 119.469 120.570 0.056 0.000 2.693 48 I HA 0.032 4.261 4.170 0.097 0.000 0.303 48 I C -1.310 174.863 176.117 0.092 0.000 1.025 48 I CA -0.838 60.517 61.300 0.091 0.000 1.086 48 I CB 2.088 40.160 38.000 0.119 0.000 1.268 48 I HN -0.863 7.204 8.210 0.043 0.169 0.440 49 D N 3.340 123.805 120.400 0.108 0.000 3.048 49 D HA 0.094 4.796 4.640 0.104 0.000 0.290 49 D C -1.295 175.065 176.300 0.100 0.000 1.667 49 D CA 0.709 54.767 54.000 0.096 0.000 0.835 49 D CB 0.664 41.503 40.800 0.065 0.000 1.438 49 D HN 0.264 8.706 8.370 0.121 0.000 0.463 50 E N -2.973 117.305 120.200 0.130 0.000 2.665 50 E HA 0.028 4.429 4.350 0.085 0.000 0.165 50 E C -1.562 175.107 176.600 0.116 0.000 0.895 50 E CA 0.394 56.853 56.400 0.099 0.000 1.351 50 E CB 1.009 30.747 29.700 0.063 0.000 1.058 50 E HN -0.108 8.355 8.360 0.172 0.000 0.514 51 Y N 1.124 121.461 120.300 0.062 0.000 2.480 51 Y HA -0.118 4.471 4.550 0.065 0.000 0.338 51 Y C -1.968 173.974 175.900 0.071 0.000 1.220 51 Y CA 1.502 59.646 58.100 0.073 0.000 1.430 51 Y CB 0.581 39.101 38.460 0.100 0.000 1.311 51 Y HN -0.436 8.027 8.280 0.306 0.000 0.575 52 V N 3.730 122.951 119.914 -1.156 0.000 3.040 52 V HA 0.197 4.193 4.120 -0.362 -0.093 0.312 52 V C -0.605 174.773 176.094 -1.194 0.000 1.115 52 V CA -2.579 59.237 62.300 -0.806 0.000 0.998 52 V CB 3.760 35.370 31.823 -0.354 0.000 1.042 52 V HN -0.107 7.287 8.190 -1.326 0.000 0.433 53 c N -0.407 118.016 118.600 -0.295 0.000 2.520 53 c HA 0.617 5.419 4.570 0.387 0.000 0.376 53 c C 0.513 174.548 174.090 -0.093 0.000 1.268 53 c CA -3.547 52.836 56.329 0.090 0.000 2.414 53 c CB 0.386 43.157 42.510 0.434 0.000 2.521 53 c HN 0.605 8.760 8.230 -0.126 0.000 0.618 54 P HA -0.146 4.202 4.420 -0.120 0.000 0.227 54 P C 1.101 178.330 177.300 -0.119 0.000 1.161 54 P CA 2.499 65.518 63.100 -0.135 0.000 0.788 54 P CB 0.283 31.886 31.700 -0.161 0.000 0.822 55 Q N -1.866 117.863 119.800 -0.120 0.000 2.123 55 Q HA -0.153 4.136 4.340 -0.085 0.000 0.199 55 Q C 0.767 176.741 176.000 -0.042 0.000 0.966 55 Q CA 2.770 58.529 55.803 -0.074 0.000 0.845 55 Q CB 0.044 28.757 28.738 -0.042 0.000 0.907 55 Q HN 0.412 8.563 8.270 -0.150 0.030 0.439 56 c N -3.206 115.378 118.600 -0.028 0.000 2.538 56 c HA 0.186 4.737 4.570 -0.032 0.000 0.281 56 c C 2.017 176.074 174.090 -0.055 0.000 1.320 56 c CA 0.071 56.378 56.329 -0.036 0.000 1.714 56 c CB -0.075 42.417 42.510 -0.030 0.000 2.095 56 c HN -0.536 7.691 8.230 -0.006 0.000 0.497 57 Q N 2.459 122.211 119.800 -0.080 0.000 2.197 57 Q HA -0.486 3.803 4.340 -0.085 0.000 0.207 57 Q C 1.752 177.712 176.000 -0.068 0.000 0.984 57 Q CA 3.116 58.864 55.803 -0.091 0.000 0.869 57 Q CB -0.672 27.986 28.738 -0.133 0.000 0.906 57 Q HN 0.794 8.883 8.270 -0.089 0.127 0.426 58 S N -1.367 114.295 115.700 -0.063 0.000 2.392 58 S HA -0.265 4.175 4.470 -0.051 0.000 0.232 58 S C 1.699 176.274 174.600 -0.041 0.000 1.041 58 S CA 2.834 61.003 58.200 -0.051 0.000 1.026 58 S CB -0.155 63.015 63.200 -0.050 0.000 0.845 58 S HN -0.480 7.765 8.310 -0.069 0.024 0.465 59 T N -1.932 112.598 114.554 -0.040 0.000 2.857 59 T HA -0.134 4.198 4.350 -0.029 0.000 0.266 59 T C 1.548 176.230 174.700 -0.032 0.000 1.048 59 T CA 2.284 64.365 62.100 -0.032 0.000 1.139 59 T CB 0.226 69.076 68.868 -0.030 0.000 0.874 59 T HN -0.148 7.947 8.240 -0.043 0.120 0.455 60 E N 1.563 121.740 120.200 -0.038 0.000 2.150 60 E HA -0.199 4.133 4.350 -0.030 0.000 0.193 60 E C 0.376 176.957 176.600 -0.032 0.000 0.985 60 E CA 1.242 57.621 56.400 -0.035 0.000 0.814 60 E CB 0.138 29.812 29.700 -0.044 0.000 0.752 60 E HN -0.442 7.782 8.360 -0.045 0.110 0.466 61 D N -3.665 116.714 120.400 -0.035 0.000 2.733 61 D HA -0.474 4.147 4.640 -0.032 0.000 0.228 61 D C -0.632 175.653 176.300 -0.025 0.000 1.182 61 D CA 0.375 54.358 54.000 -0.030 0.000 0.620 61 D CB -2.246 38.539 40.800 -0.025 0.000 1.027 61 D HN -0.377 7.855 8.370 -0.040 0.113 0.415 62 A N 0.000 122.803 122.820 -0.028 0.000 0.000 62 A HA 0.000 4.306 4.320 -0.024 0.000 0.000 62 A CA 0.000 52.023 52.037 -0.023 0.000 0.000 62 A CB 0.000 18.988 19.000 -0.020 0.000 0.000 62 A HN 0.000 8.114 8.150 -0.035 0.015 0.000