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 1pe3_1_1 DATA FIRST_RESID 1 DATA SEQUENCE EEYVGLSANQ cAVPAKDRVD cGYPHVTPKE cNNRGccFDS RIPGVPWcFK DATA SEQUENCE PLQEAECTF 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 E HA 0.000 4.311 4.350 -0.065 0.000 0.291 1 E C 0.000 176.452 176.600 -0.246 0.000 1.382 1 E CA 0.000 56.359 56.400 -0.069 0.000 0.976 1 E CB 0.000 29.718 29.700 0.030 0.000 0.812 2 E N 2.029 122.135 120.200 -0.157 0.000 1.932 2 E HA 0.135 4.256 4.350 -0.380 0.000 0.259 2 E C -1.137 175.430 176.600 -0.054 0.000 1.099 2 E CA -0.807 55.474 56.400 -0.198 0.000 0.970 2 E CB -0.681 28.960 29.700 -0.098 0.000 1.143 2 E HN 0.303 8.618 8.360 -0.074 0.000 0.441 3 Y N 1.981 122.289 120.300 0.014 0.000 2.597 3 Y HA -0.322 4.237 4.550 0.015 0.000 0.425 3 Y C -0.519 175.390 175.900 0.014 0.000 1.388 3 Y CA 0.224 58.333 58.100 0.015 0.000 1.889 3 Y CB -1.571 36.901 38.460 0.019 0.000 1.289 3 Y HN -0.127 7.641 8.280 -0.853 0.000 0.431 4 V N -3.075 116.928 119.914 0.148 0.000 3.177 4 V HA 0.168 4.341 4.120 0.088 0.000 0.220 4 V C 1.391 177.528 176.094 0.071 0.000 1.395 4 V CA 0.726 63.078 62.300 0.087 0.000 1.317 4 V CB 1.047 32.901 31.823 0.051 0.000 1.148 4 V HN -0.446 7.830 8.190 0.144 0.000 0.499 5 G N 1.388 110.229 108.800 0.068 0.000 2.708 5 G HA2 -0.158 3.827 3.960 0.042 0.000 0.210 5 G HA3 -0.158 3.830 3.960 0.047 0.000 0.210 5 G C -0.000 174.932 174.900 0.054 0.000 1.141 5 G CA 2.238 47.369 45.100 0.052 0.000 0.788 5 G HN 0.515 8.850 8.290 0.075 0.000 0.531 6 L N -10.303 110.960 121.223 0.067 0.000 3.086 6 L HA 0.345 4.712 4.340 0.045 0.000 0.274 6 L C -1.376 175.522 176.870 0.047 0.000 1.184 6 L CA -1.672 53.199 54.840 0.051 0.000 1.002 6 L CB -1.279 40.803 42.059 0.039 0.000 1.383 6 L HN -0.380 7.903 8.230 0.089 0.001 0.582 7 S N -0.127 115.610 115.700 0.062 0.000 2.638 7 S HA 0.114 4.606 4.470 0.036 0.000 0.256 7 S C -0.675 173.953 174.600 0.047 0.000 1.089 7 S CA -2.062 56.169 58.200 0.053 0.000 1.020 7 S CB 1.131 64.375 63.200 0.074 0.000 1.252 7 S HN -0.413 7.782 8.310 0.073 0.159 0.542 8 A N 1.537 124.381 122.820 0.040 0.000 2.609 8 A HA -0.231 4.108 4.320 0.032 0.000 0.232 8 A C -0.540 177.068 177.584 0.040 0.000 1.041 8 A CA 1.729 53.787 52.037 0.035 0.000 0.753 8 A CB -0.107 18.910 19.000 0.027 0.000 0.966 8 A HN 0.485 8.659 8.150 0.040 0.000 0.510 9 N N -1.096 117.630 118.700 0.042 0.000 2.849 9 N HA -0.360 4.405 4.740 0.041 0.000 0.200 9 N C 1.802 177.343 175.510 0.053 0.000 1.129 9 N CA 2.130 55.205 53.050 0.043 0.000 1.320 9 N CB -0.567 37.940 38.487 0.034 0.000 0.945 9 N HN -0.051 8.354 8.380 0.043 0.000 0.554 10 Q N 1.194 121.029 119.800 0.059 0.000 2.084 10 Q HA -0.272 4.099 4.340 0.052 0.000 0.202 10 Q C 0.924 176.994 176.000 0.117 0.000 0.978 10 Q CA 3.743 59.587 55.803 0.070 0.000 0.844 10 Q CB 0.226 29.004 28.738 0.066 0.000 0.898 10 Q HN 0.517 8.597 8.270 0.054 0.222 0.426 11 c N -3.520 115.165 118.600 0.141 0.000 2.443 11 c HA -0.146 4.675 4.570 0.418 0.000 0.290 11 c C -0.320 173.920 174.090 0.250 0.000 1.476 11 c CA -0.161 56.317 56.329 0.248 0.000 1.772 11 c CB -1.642 40.941 42.510 0.122 0.000 1.714 11 c HN 0.007 8.296 8.230 0.099 0.000 0.562 12 A N -1.186 121.715 122.820 0.133 0.000 2.545 12 A HA 0.236 4.624 4.320 0.113 0.000 0.277 12 A C -0.335 177.275 177.584 0.044 0.000 1.301 12 A CA -1.643 50.448 52.037 0.090 0.000 0.935 12 A CB 0.374 19.412 19.000 0.063 0.000 1.093 12 A HN -0.428 7.626 8.150 0.102 0.157 0.519 13 V N -1.493 118.438 119.914 0.029 0.000 3.552 13 V HA -0.153 3.959 4.120 -0.013 0.000 0.296 13 V C -0.313 175.752 176.094 -0.048 0.000 1.193 13 V CA -0.397 61.885 62.300 -0.031 0.000 1.314 13 V CB -1.139 30.630 31.823 -0.090 0.000 1.053 13 V HN -0.302 7.773 8.190 0.070 0.157 0.507 14 P HA -0.034 4.366 4.420 -0.033 0.000 0.242 14 P C -1.076 176.181 177.300 -0.072 0.000 1.197 14 P CA -0.144 62.927 63.100 -0.048 0.000 0.765 14 P CB -0.066 31.612 31.700 -0.037 0.000 0.936 15 A N -3.653 119.093 122.820 -0.123 0.000 3.395 15 A HA -0.179 3.986 4.320 -0.259 0.000 0.256 15 A C -1.973 175.520 177.584 -0.151 0.000 1.332 15 A CA 0.816 52.754 52.037 -0.164 0.000 0.769 15 A CB -1.442 17.497 19.000 -0.101 0.000 1.016 15 A HN 0.261 8.233 8.150 -0.144 0.091 0.503 16 K N -6.198 114.104 120.400 -0.164 0.000 3.341 16 K HA 0.054 4.287 4.320 -0.144 0.000 0.149 16 K C -2.405 174.127 176.600 -0.112 0.000 1.326 16 K CA -0.117 56.093 56.287 -0.128 0.000 0.719 16 K CB 0.119 32.567 32.500 -0.087 0.000 1.017 16 K HN -0.424 7.715 8.250 -0.185 0.000 0.405 17 D N -0.918 119.397 120.400 -0.142 0.000 2.619 17 D HA 0.031 4.625 4.640 -0.077 0.000 0.300 17 D C -0.793 175.442 176.300 -0.107 0.000 1.502 17 D CA 0.016 53.956 54.000 -0.099 0.000 0.865 17 D CB 0.687 41.445 40.800 -0.071 0.000 1.343 17 D HN -0.134 8.112 8.370 -0.207 0.000 0.447 18 R N -1.167 119.225 120.500 -0.181 0.000 2.527 18 R HA 0.138 4.439 4.340 -0.065 0.000 0.243 18 R C 0.075 176.329 176.300 -0.076 0.000 1.206 18 R CA -0.830 55.177 56.100 -0.155 0.000 1.134 18 R CB 0.744 30.792 30.300 -0.419 0.000 1.347 18 R HN -0.484 7.644 8.270 -0.236 0.000 0.580 19 V N -1.324 118.586 119.914 -0.007 0.000 3.176 19 V HA 0.117 4.219 4.120 -0.030 0.000 0.332 19 V C -1.551 174.540 176.094 -0.005 0.000 1.414 19 V CA -0.652 61.644 62.300 -0.007 0.000 1.133 19 V CB -0.027 31.803 31.823 0.011 0.000 1.088 19 V HN -0.008 8.223 8.190 0.069 0.000 0.473 20 D N -0.825 119.565 120.400 -0.017 0.000 3.284 20 D HA -0.407 4.302 4.640 -0.014 -0.078 0.205 20 D C 0.252 176.555 176.300 0.005 0.000 1.175 20 D CA 0.755 54.736 54.000 -0.031 0.000 0.970 20 D CB -0.957 39.783 40.800 -0.100 0.000 0.803 20 D HN -0.720 7.555 8.370 -0.050 0.065 0.386 21 c N 2.383 121.015 118.600 0.053 0.000 2.403 21 c HA -0.394 4.181 4.570 0.007 0.000 0.279 21 c C 0.906 175.025 174.090 0.048 0.000 1.269 21 c CA 1.664 58.005 56.329 0.020 0.000 1.774 21 c CB -0.663 41.822 42.510 -0.043 0.000 1.993 21 c HN 0.769 8.959 8.230 0.128 0.118 0.496 22 G N -2.289 106.531 108.800 0.034 0.000 2.359 22 G HA2 -0.397 3.577 3.960 -0.043 0.000 0.298 22 G HA3 -0.397 3.565 3.960 0.003 0.000 0.298 22 G C -1.035 173.952 174.900 0.145 0.000 1.030 22 G CA 0.606 45.722 45.100 0.027 0.000 1.149 22 G HN -0.509 7.833 8.290 0.003 -0.050 0.512 23 Y N 1.276 121.571 120.300 -0.010 0.000 2.310 23 Y HA 0.108 4.640 4.550 -0.030 0.000 0.326 23 Y C -0.768 175.107 175.900 -0.043 0.000 1.151 23 Y CA -3.577 54.519 58.100 -0.006 0.000 1.195 23 Y CB 1.149 39.644 38.460 0.058 0.000 1.210 23 Y HN -0.406 8.033 8.280 0.264 0.000 0.483 24 P HA -0.005 4.279 4.420 -0.227 0.000 0.241 24 P C -1.414 175.551 177.300 -0.559 0.000 1.191 24 P CA 1.361 64.167 63.100 -0.490 0.000 0.771 24 P CB 0.271 31.557 31.700 -0.690 0.000 0.929 25 H N -4.027 114.964 119.070 -0.131 0.000 2.587 25 H HA 0.160 4.731 4.556 0.024 0.000 0.245 25 H C -1.484 173.964 175.328 0.201 0.000 1.238 25 H CA -1.971 54.068 56.048 -0.015 0.000 0.963 25 H CB -0.568 29.119 29.762 -0.125 0.000 1.904 25 H HN -0.491 7.433 8.280 -0.504 0.054 0.584 26 V N 1.175 121.315 119.914 0.376 0.000 2.493 26 V HA -0.156 4.284 4.120 0.534 0.000 0.292 26 V C -0.724 175.612 176.094 0.403 0.000 1.016 26 V CA 0.761 63.366 62.300 0.509 0.000 1.097 26 V CB 0.210 32.413 31.823 0.633 0.000 0.947 26 V HN -0.690 7.684 8.190 0.305 0.000 0.479 27 T N 9.413 124.085 114.554 0.197 0.000 2.893 27 T HA 0.236 4.045 4.350 -0.902 0.000 0.337 27 T C -2.471 171.785 174.700 -0.740 0.000 1.587 27 T CA -2.170 59.667 62.100 -0.439 0.000 1.066 27 T CB 1.495 70.252 68.868 -0.186 0.000 1.414 27 T HN -0.382 8.021 8.240 0.271 0.000 0.488 28 P HA 0.200 4.395 4.420 -0.375 0.000 0.225 28 P C -1.512 175.622 177.300 -0.277 0.000 1.768 28 P CA 0.211 62.915 63.100 -0.661 0.000 0.943 28 P CB -0.953 30.412 31.700 -0.558 0.000 1.936 29 K N -2.701 117.586 120.400 -0.189 0.000 2.026 29 K HA -0.007 4.268 4.320 -0.075 0.000 0.125 29 K C -0.102 176.474 176.600 -0.040 0.000 2.119 29 K CA 0.877 57.106 56.287 -0.097 0.000 1.133 29 K CB 1.182 33.620 32.500 -0.103 0.000 2.262 29 K HN 0.322 8.380 8.250 -0.178 0.085 0.449 30 E N -0.153 120.039 120.200 -0.013 0.000 2.132 30 E HA 0.016 4.406 4.350 0.066 0.000 0.193 30 E C 1.200 177.879 176.600 0.131 0.000 0.951 30 E CA 2.790 59.243 56.400 0.089 0.000 0.843 30 E CB 1.700 31.491 29.700 0.152 0.000 0.807 30 E HN -0.450 7.766 8.360 -0.056 0.110 0.467 31 c N -0.340 118.327 118.600 0.111 0.000 2.442 31 c HA -0.264 4.252 4.570 -0.091 0.000 0.279 31 c C 2.112 176.162 174.090 -0.067 0.000 1.237 31 c CA 4.887 61.221 56.329 0.009 0.000 1.722 31 c CB -1.365 41.192 42.510 0.078 0.000 2.056 31 c HN -0.082 8.210 8.230 0.104 0.000 0.469 32 N N -2.152 116.525 118.700 -0.039 0.000 2.585 32 N HA -0.218 4.733 4.740 -0.086 -0.263 0.188 32 N C 0.052 175.535 175.510 -0.046 0.000 1.102 32 N CA 2.399 55.415 53.050 -0.057 0.000 0.920 32 N CB 0.141 38.605 38.487 -0.039 0.000 0.963 32 N HN 0.123 8.496 8.380 -0.012 0.000 0.447 33 N N -2.511 116.175 118.700 -0.024 0.000 2.407 33 N HA 0.018 4.748 4.740 -0.017 0.000 0.182 33 N C 0.849 176.361 175.510 0.004 0.000 1.079 33 N CA 1.673 54.720 53.050 -0.006 0.000 0.882 33 N CB 0.654 39.149 38.487 0.013 0.000 1.106 33 N HN -0.734 7.489 8.380 -0.009 0.152 0.461 34 R N 0.492 120.987 120.500 -0.007 0.000 2.140 34 R HA -0.022 4.349 4.340 0.051 0.000 0.213 34 R C 1.229 177.464 176.300 -0.108 0.000 1.059 34 R CA 0.455 56.540 56.100 -0.026 0.000 1.000 34 R CB 0.678 30.920 30.300 -0.096 0.000 0.910 34 R HN -0.049 7.983 8.270 -0.020 0.226 0.455 35 G N -0.658 108.057 108.800 -0.142 0.000 2.161 35 G HA2 -0.183 3.722 3.960 -0.093 0.000 0.140 35 G HA3 -0.183 3.711 3.960 -0.110 0.000 0.140 35 G C -1.329 173.466 174.900 -0.175 0.000 1.040 35 G CA -0.562 44.460 45.100 -0.129 0.000 0.735 35 G HN 0.224 8.322 8.290 -0.140 0.108 0.496 36 c N -1.988 116.480 118.600 -0.220 0.000 2.871 36 c HA 0.999 5.524 4.570 -0.226 -0.090 0.351 36 c C -1.968 171.956 174.090 -0.275 0.000 1.338 36 c CA -1.108 55.069 56.329 -0.254 0.000 1.686 36 c CB 3.476 45.810 42.510 -0.293 0.000 2.135 36 c HN 0.467 8.438 8.230 -0.208 0.135 0.476 37 c N -0.122 118.172 118.600 -0.511 0.000 2.369 37 c HA 0.341 4.726 4.570 -0.309 0.000 0.322 37 c C -1.938 171.710 174.090 -0.737 0.000 1.258 37 c CA -0.316 55.632 56.329 -0.635 0.000 1.487 37 c CB 0.903 42.943 42.510 -0.784 0.000 2.165 37 c HN 0.768 8.572 8.230 -0.668 0.025 0.483 38 F N 8.007 127.752 119.950 -0.341 0.000 2.411 38 F HA 0.338 5.008 4.527 0.003 -0.142 0.355 38 F C -1.170 174.678 175.800 0.080 0.000 1.117 38 F CA 0.246 58.206 58.000 -0.066 0.000 1.139 38 F CB 1.215 40.226 39.000 0.017 0.000 1.120 38 F HN 0.436 8.762 8.300 0.044 0.000 0.493 39 D N 6.755 127.070 120.400 -0.141 0.000 2.458 39 D HA -0.105 4.640 4.640 0.175 0.000 0.252 39 D C 0.222 176.367 176.300 -0.259 0.000 1.221 39 D CA 0.616 54.646 54.000 0.049 0.000 0.985 39 D CB 1.568 42.541 40.800 0.288 0.000 1.050 39 D HN 0.410 8.615 8.370 -0.082 0.117 0.411 40 S N -3.631 111.874 115.700 -0.324 0.000 2.154 40 S HA -0.253 3.952 4.470 -0.441 0.000 0.247 40 S C 0.569 175.117 174.600 -0.087 0.000 1.170 40 S CA 1.964 59.970 58.200 -0.323 0.000 1.419 40 S CB -0.833 62.224 63.200 -0.238 0.000 1.768 40 S HN 0.443 8.700 8.310 -0.088 0.000 0.587 41 R N -0.347 120.145 120.500 -0.014 0.000 2.097 41 R HA -0.180 4.166 4.340 0.010 0.000 0.236 41 R C 0.222 176.534 176.300 0.020 0.000 1.135 41 R CA 2.154 58.262 56.100 0.013 0.000 0.934 41 R CB 0.434 30.749 30.300 0.026 0.000 0.846 41 R HN -0.041 8.389 8.270 -0.001 -0.161 0.431 42 I N -3.601 117.002 120.570 0.055 0.000 2.378 42 I HA 0.441 4.640 4.170 0.048 0.000 0.291 42 I C -1.197 175.036 176.117 0.193 0.000 0.992 42 I CA -3.258 58.088 61.300 0.076 0.000 1.154 42 I CB 0.725 38.751 38.000 0.042 0.000 1.315 42 I HN -0.191 8.378 8.210 0.072 -0.316 0.448 43 P HA 0.050 4.717 4.420 0.412 0.000 0.236 43 P C 0.673 178.236 177.300 0.438 0.000 1.177 43 P CA 1.628 64.909 63.100 0.302 0.000 0.773 43 P CB 0.119 31.871 31.700 0.088 0.000 0.878 44 G N -2.293 106.634 108.800 0.212 0.000 2.939 44 G HA2 -0.046 3.988 3.960 0.123 0.000 0.210 44 G HA3 -0.046 3.953 3.960 0.064 0.000 0.210 44 G C -0.981 173.934 174.900 0.024 0.000 1.160 44 G CA -0.082 45.084 45.100 0.110 0.000 0.770 44 G HN 0.361 8.697 8.290 0.147 0.042 0.543 45 V N 1.515 121.448 119.914 0.032 0.000 3.093 45 V HA 0.373 4.400 4.120 -0.155 0.000 0.320 45 V C -2.266 173.631 176.094 -0.329 0.000 1.093 45 V CA -3.654 58.573 62.300 -0.122 0.000 1.016 45 V CB 2.755 34.512 31.823 -0.110 0.000 1.096 45 V HN -0.729 7.380 8.190 0.155 0.174 0.452 46 P HA 0.151 4.106 4.420 -0.775 0.000 0.280 46 P C -0.977 176.228 177.300 -0.158 0.000 1.300 46 P CA -0.258 62.568 63.100 -0.458 0.000 0.785 46 P CB -0.156 31.387 31.700 -0.262 0.000 0.874 47 W N 0.776 122.122 121.300 0.077 0.000 3.433 47 W HA 0.069 4.778 4.660 0.003 -0.047 0.376 47 W C -0.972 175.605 176.519 0.096 0.000 1.160 47 W CA -2.399 54.917 57.345 -0.048 0.000 1.832 47 W CB -1.248 27.998 29.460 -0.356 0.000 1.011 47 W HN 0.048 7.435 8.180 -1.320 0.000 0.766 48 c N 0.367 119.193 118.600 0.376 0.000 3.096 48 c HA 0.426 5.088 4.570 -0.032 -0.112 0.391 48 c C -2.125 172.116 174.090 0.252 0.000 1.085 48 c CA -0.617 55.823 56.329 0.184 0.000 1.289 48 c CB -0.916 41.728 42.510 0.224 0.000 1.685 48 c HN -0.403 7.990 8.230 0.480 0.125 0.515 49 F N 5.254 125.184 119.950 -0.034 0.000 2.894 49 F HA 0.371 4.955 4.527 -0.072 -0.100 0.332 49 F C -2.040 173.727 175.800 -0.055 0.000 1.192 49 F CA -2.472 55.493 58.000 -0.058 0.000 0.980 49 F CB 1.727 40.693 39.000 -0.057 0.000 1.448 49 F HN 0.415 8.109 8.300 -0.959 0.031 0.514 50 K N -2.085 118.390 120.400 0.126 0.000 2.800 50 K HA 0.410 4.687 4.320 -0.070 0.000 0.185 50 K C -2.296 174.351 176.600 0.078 0.000 1.082 50 K CA -3.033 53.265 56.287 0.017 0.000 0.978 50 K CB -0.972 31.523 32.500 -0.008 0.000 1.364 50 K HN 0.152 8.538 8.250 0.226 0.000 0.592 51 P HA -0.044 4.697 4.420 0.162 -0.223 0.195 51 P C -0.521 176.811 177.300 0.053 0.000 1.086 51 P CA 0.609 63.800 63.100 0.152 0.000 0.798 51 P CB 0.714 32.571 31.700 0.262 0.000 0.679 52 L N -4.715 116.526 121.223 0.031 0.000 2.805 52 L HA 0.383 4.936 4.340 0.012 -0.206 0.237 52 L C 1.271 178.126 176.870 -0.024 0.000 1.252 52 L CA -0.236 54.608 54.840 0.008 0.000 1.064 52 L CB -0.674 41.395 42.059 0.018 0.000 1.361 52 L HN -0.174 8.076 8.230 0.034 0.000 0.474 53 Q N 0.148 119.926 119.800 -0.038 0.000 2.308 53 Q HA -0.439 3.859 4.340 -0.070 0.000 0.209 53 Q C 1.701 177.673 176.000 -0.046 0.000 0.985 53 Q CA 2.755 58.524 55.803 -0.057 0.000 0.881 53 Q CB -1.814 26.884 28.738 -0.066 0.000 0.917 53 Q HN 0.207 8.354 8.270 -0.028 0.105 0.443 54 E N -0.306 119.870 120.200 -0.040 0.000 2.279 54 E HA -0.438 3.965 4.350 -0.036 -0.074 0.205 54 E C 1.281 177.860 176.600 -0.035 0.000 1.028 54 E CA 2.465 58.842 56.400 -0.038 0.000 0.830 54 E CB -0.452 29.215 29.700 -0.055 0.000 0.736 54 E HN -0.093 8.211 8.360 -0.036 0.035 0.478 55 A N -0.299 122.487 122.820 -0.056 0.000 1.859 55 A HA -0.328 3.926 4.320 -0.109 0.000 0.218 55 A C 1.782 179.269 177.584 -0.161 0.000 1.242 55 A CA 2.873 54.849 52.037 -0.103 0.000 0.661 55 A CB -0.408 18.537 19.000 -0.091 0.000 0.842 55 A HN -0.419 7.666 8.150 -0.049 0.036 0.455 56 E N -5.108 115.026 120.200 -0.110 0.000 2.685 56 E HA 0.173 4.434 4.350 -0.148 0.000 0.208 56 E C -1.256 175.349 176.600 0.009 0.000 0.996 56 E CA -0.195 56.155 56.400 -0.084 0.000 1.054 56 E CB 0.219 29.866 29.700 -0.088 0.000 1.075 56 E HN -0.275 8.035 8.360 -0.084 0.000 0.460 57 C N -1.605 117.700 119.300 0.009 0.000 2.598 57 C HA 0.030 4.498 4.460 0.012 0.000 0.291 57 C C 1.320 176.337 174.990 0.046 0.000 1.437 57 C CA 0.997 60.023 59.018 0.012 0.000 1.864 57 C CB 0.643 28.368 27.740 -0.024 0.000 2.068 57 C HN 0.216 8.247 8.230 -0.009 0.194 0.618 58 T N 0.700 115.277 114.554 0.039 0.000 2.684 58 T HA -0.285 4.068 4.350 0.005 0.000 0.267 58 T C 0.712 175.482 174.700 0.117 0.000 1.036 58 T CA 2.240 64.364 62.100 0.039 0.000 1.148 58 T CB 0.046 68.909 68.868 -0.009 0.000 0.863 58 T HN -0.460 7.693 8.240 0.014 0.096 0.436 59 F N 0.000 119.930 119.950 -0.033 0.000 0.000 59 F HA 0.000 4.518 4.527 -0.014 0.000 0.000 59 F CA 0.000 57.989 58.000 -0.019 0.000 0.000 59 F CB 0.000 38.992 39.000 -0.014 0.000 0.000 59 F HN 0.000 8.485 8.300 0.308 0.000 0.000