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_2 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 4.702 4.350 0.586 0.000 0.291 1 E C 0.000 176.657 176.600 0.095 0.000 1.382 1 E CA 0.000 56.587 56.400 0.311 0.000 0.976 1 E CB 0.000 29.801 29.700 0.169 0.000 0.812 2 E N 2.889 123.121 120.200 0.054 0.000 2.422 2 E HA 0.095 4.320 4.350 -0.209 0.000 0.267 2 E C -1.389 175.185 176.600 -0.043 0.000 1.466 2 E CA -0.816 55.536 56.400 -0.079 0.000 1.767 2 E CB -1.649 28.033 29.700 -0.031 0.000 1.471 2 E HN 0.476 8.893 8.360 0.096 0.000 0.446 3 Y N -2.140 118.160 120.300 -0.000 0.000 2.736 3 Y HA 0.048 4.600 4.550 0.003 0.000 0.339 3 Y C -1.480 174.423 175.900 0.004 0.000 1.301 3 Y CA -1.363 56.738 58.100 0.002 0.000 1.676 3 Y CB -1.829 36.630 38.460 -0.002 0.000 1.725 3 Y HN -0.388 7.532 8.280 -0.457 0.086 0.466 4 V N 0.620 120.500 119.914 -0.056 0.000 3.102 4 V HA 0.301 4.403 4.120 -0.029 0.000 0.225 4 V C 1.354 177.450 176.094 0.004 0.000 1.301 4 V CA -0.420 61.846 62.300 -0.057 0.000 1.308 4 V CB 2.437 34.183 31.823 -0.128 0.000 1.129 4 V HN -0.644 7.484 8.190 -0.039 0.039 0.502 5 G N 1.770 110.571 108.800 0.001 0.000 2.708 5 G HA2 -0.115 3.853 3.960 0.013 0.000 0.210 5 G HA3 -0.115 3.849 3.960 0.007 0.000 0.210 5 G C -0.274 174.651 174.900 0.041 0.000 1.141 5 G CA 2.175 47.284 45.100 0.015 0.000 0.788 5 G HN 0.259 8.540 8.290 -0.015 0.000 0.531 6 L N -6.045 115.214 121.223 0.059 0.000 3.333 6 L HA 0.347 4.859 4.340 0.074 -0.127 0.299 6 L C -1.033 175.891 176.870 0.090 0.000 1.256 6 L CA -1.731 53.154 54.840 0.075 0.000 1.037 6 L CB -1.301 40.800 42.059 0.071 0.000 1.423 6 L HN -0.494 7.767 8.230 0.062 0.007 0.605 7 S N 0.034 115.790 115.700 0.093 0.000 2.667 7 S HA 0.400 5.181 4.470 0.105 -0.249 0.292 7 S C -0.172 174.477 174.600 0.081 0.000 1.108 7 S CA -2.323 55.940 58.200 0.105 0.000 0.992 7 S CB 2.709 65.998 63.200 0.149 0.000 1.269 7 S HN -0.483 7.751 8.310 0.077 0.123 0.528 8 A N 0.930 123.796 122.820 0.077 0.000 2.770 8 A HA -0.097 4.262 4.320 0.065 0.000 0.292 8 A C -0.610 177.010 177.584 0.059 0.000 1.604 8 A CA 0.706 52.782 52.037 0.065 0.000 1.271 8 A CB -1.985 17.049 19.000 0.058 0.000 1.075 8 A HN 0.489 8.690 8.150 0.086 0.000 0.573 9 N N 3.008 121.747 118.700 0.066 0.000 2.466 9 N HA -0.135 4.640 4.740 0.059 0.000 0.331 9 N C 0.776 176.331 175.510 0.075 0.000 1.149 9 N CA 1.115 54.201 53.050 0.060 0.000 2.034 9 N CB -0.070 38.442 38.487 0.042 0.000 2.182 9 N HN 0.210 8.626 8.380 0.075 0.009 1.142 10 Q N 2.774 122.625 119.800 0.085 0.000 2.170 10 Q HA -0.275 4.112 4.340 0.077 0.000 0.203 10 Q C 1.359 177.468 176.000 0.182 0.000 0.976 10 Q CA 3.859 59.726 55.803 0.106 0.000 0.858 10 Q CB 0.178 28.980 28.738 0.106 0.000 0.907 10 Q HN 0.207 8.526 8.270 0.080 0.000 0.433 11 c N -3.278 115.435 118.600 0.187 0.000 2.511 11 c HA -0.087 4.768 4.570 0.475 0.000 0.277 11 c C -0.341 173.902 174.090 0.256 0.000 1.451 11 c CA -0.508 55.980 56.329 0.265 0.000 1.735 11 c CB -2.067 40.513 42.510 0.115 0.000 1.704 11 c HN 0.336 8.632 8.230 0.133 0.014 0.571 12 A N -2.666 120.251 122.820 0.161 0.000 2.545 12 A HA 0.219 4.617 4.320 0.130 0.000 0.263 12 A C -0.657 176.967 177.584 0.068 0.000 1.202 12 A CA -1.399 50.705 52.037 0.111 0.000 0.959 12 A CB 0.883 19.930 19.000 0.078 0.000 1.124 12 A HN -0.118 7.876 8.150 0.133 0.236 0.543 13 V N 0.996 120.947 119.914 0.062 0.000 3.552 13 V HA -0.226 3.898 4.120 0.007 0.000 0.296 13 V C -1.230 174.849 176.094 -0.026 0.000 1.193 13 V CA 0.009 62.310 62.300 0.002 0.000 1.314 13 V CB 0.862 32.667 31.823 -0.030 0.000 1.053 13 V HN -0.545 7.517 8.190 0.107 0.192 0.507 14 P HA 0.006 4.409 4.420 -0.029 0.000 0.269 14 P C -1.526 175.728 177.300 -0.075 0.000 1.461 14 P CA -0.307 62.767 63.100 -0.043 0.000 0.809 14 P CB -0.853 30.826 31.700 -0.036 0.000 1.503 15 A N -0.529 122.218 122.820 -0.122 0.000 2.136 15 A HA -0.353 3.776 4.320 -0.319 0.000 0.274 15 A C -0.955 176.526 177.584 -0.172 0.000 1.388 15 A CA 1.417 53.338 52.037 -0.193 0.000 0.741 15 A CB -1.024 17.897 19.000 -0.131 0.000 1.173 15 A HN -0.685 7.249 8.150 -0.121 0.143 0.329 16 K N -3.966 116.322 120.400 -0.188 0.000 3.269 16 K HA -0.055 4.168 4.320 -0.161 0.000 0.128 16 K C -1.754 174.772 176.600 -0.123 0.000 1.363 16 K CA 0.500 56.701 56.287 -0.144 0.000 0.740 16 K CB -0.538 31.902 32.500 -0.099 0.000 1.045 16 K HN -0.201 7.918 8.250 -0.218 0.000 0.360 17 D N -1.482 118.828 120.400 -0.150 0.000 2.672 17 D HA 0.022 4.612 4.640 -0.084 0.000 0.321 17 D C -0.545 175.693 176.300 -0.104 0.000 1.496 17 D CA 0.031 53.969 54.000 -0.102 0.000 0.901 17 D CB 0.498 41.256 40.800 -0.070 0.000 1.441 17 D HN 0.028 8.269 8.370 -0.215 0.000 0.423 18 R N -0.846 119.546 120.500 -0.180 0.000 2.541 18 R HA 0.056 4.369 4.340 -0.045 0.000 0.254 18 R C 0.054 176.306 176.300 -0.079 0.000 1.130 18 R CA -0.981 55.032 56.100 -0.145 0.000 1.152 18 R CB 0.562 30.615 30.300 -0.412 0.000 1.222 18 R HN -0.571 7.551 8.270 -0.248 0.000 0.579 19 V N -0.530 119.381 119.914 -0.005 0.000 3.271 19 V HA 0.122 4.217 4.120 -0.042 0.000 0.327 19 V C -1.207 174.868 176.094 -0.031 0.000 1.389 19 V CA -1.300 60.989 62.300 -0.018 0.000 1.156 19 V CB -0.467 31.356 31.823 0.001 0.000 1.103 19 V HN 0.019 8.256 8.190 0.078 0.000 0.453 20 D N -1.447 118.930 120.400 -0.039 0.000 3.284 20 D HA -0.399 4.221 4.640 -0.034 0.000 0.205 20 D C 0.580 176.850 176.300 -0.050 0.000 1.175 20 D CA 0.712 54.676 54.000 -0.061 0.000 0.970 20 D CB -0.475 40.245 40.800 -0.133 0.000 0.803 20 D HN -0.732 7.522 8.370 -0.067 0.076 0.386 21 c N 3.000 121.601 118.600 0.002 0.000 2.385 21 c HA -0.391 4.077 4.570 -0.170 0.000 0.275 21 c C 1.418 175.384 174.090 -0.207 0.000 1.199 21 c CA 1.684 57.932 56.329 -0.136 0.000 1.782 21 c CB -0.864 41.586 42.510 -0.101 0.000 2.068 21 c HN 0.849 9.040 8.230 0.128 0.116 0.471 22 G N -1.563 107.184 108.800 -0.089 0.000 2.350 22 G HA2 -0.384 3.547 3.960 -0.050 0.000 0.298 22 G HA3 -0.384 3.531 3.960 -0.076 0.000 0.298 22 G C -1.051 173.867 174.900 0.030 0.000 1.037 22 G CA 0.420 45.487 45.100 -0.054 0.000 1.074 22 G HN -0.211 8.103 8.290 -0.049 -0.054 0.511 23 Y N 0.181 120.532 120.300 0.085 0.000 2.308 23 Y HA 0.114 4.719 4.550 0.092 0.000 0.329 23 Y C -0.546 175.438 175.900 0.139 0.000 1.111 23 Y CA -3.645 54.523 58.100 0.114 0.000 1.179 23 Y CB 0.587 39.130 38.460 0.138 0.000 1.201 23 Y HN -0.397 8.032 8.280 0.249 0.000 0.483 24 P HA 0.020 4.550 4.420 0.184 0.000 0.242 24 P C -1.271 176.114 177.300 0.142 0.000 1.197 24 P CA 1.601 64.823 63.100 0.204 0.000 0.765 24 P CB 0.118 31.916 31.700 0.164 0.000 0.936 25 H N -2.686 116.444 119.070 0.100 0.000 2.510 25 H HA 0.184 4.762 4.556 0.038 0.000 0.266 25 H C -1.144 174.211 175.328 0.045 0.000 1.146 25 H CA -1.117 54.939 56.048 0.013 0.000 0.993 25 H CB 0.091 29.793 29.762 -0.100 0.000 1.727 25 H HN -0.505 7.870 8.280 0.275 0.070 0.590 26 V N 0.468 120.550 119.914 0.281 0.000 2.584 26 V HA -0.244 4.089 4.120 0.355 0.000 0.303 26 V C -0.648 175.604 176.094 0.263 0.000 1.035 26 V CA 1.595 64.118 62.300 0.372 0.000 1.172 26 V CB 0.403 32.558 31.823 0.553 0.000 0.896 26 V HN -0.672 7.564 8.190 0.310 0.140 0.486 27 T N 8.645 123.271 114.554 0.121 0.000 2.827 27 T HA 0.221 4.302 4.350 -0.449 0.000 0.328 27 T C -2.362 171.948 174.700 -0.650 0.000 1.598 27 T CA -2.497 59.428 62.100 -0.291 0.000 1.043 27 T CB 1.579 70.371 68.868 -0.126 0.000 1.447 27 T HN -0.557 7.788 8.240 0.175 0.000 0.491 28 P HA 0.219 4.229 4.420 -0.683 0.000 0.249 28 P C -1.433 175.676 177.300 -0.319 0.000 1.686 28 P CA 0.888 63.493 63.100 -0.825 0.000 0.873 28 P CB -1.340 29.884 31.700 -0.793 0.000 1.828 29 K N -3.776 116.489 120.400 -0.223 0.000 2.014 29 K HA -0.011 4.251 4.320 -0.096 0.000 0.138 29 K C -0.121 176.422 176.600 -0.095 0.000 2.057 29 K CA 0.840 57.052 56.287 -0.125 0.000 1.047 29 K CB 1.151 33.580 32.500 -0.118 0.000 2.102 29 K HN 0.241 8.248 8.250 -0.226 0.107 0.436 30 E N -0.355 119.788 120.200 -0.094 0.000 2.175 30 E HA 0.108 4.393 4.350 -0.109 0.000 0.195 30 E C 1.052 177.613 176.600 -0.065 0.000 0.934 30 E CA 2.002 58.349 56.400 -0.088 0.000 0.870 30 E CB 1.232 30.898 29.700 -0.056 0.000 0.838 30 E HN -0.469 7.692 8.360 -0.120 0.127 0.474 31 c N 0.315 118.925 118.600 0.017 0.000 2.413 31 c HA -0.284 4.385 4.570 0.164 0.000 0.278 31 c C 2.195 176.332 174.090 0.078 0.000 1.224 31 c CA 4.871 61.276 56.329 0.126 0.000 1.732 31 c CB -1.460 41.198 42.510 0.246 0.000 2.050 31 c HN -0.043 8.198 8.230 0.019 0.000 0.463 32 N N -2.308 116.415 118.700 0.038 0.000 2.513 32 N HA -0.261 4.746 4.740 0.024 -0.253 0.187 32 N C 0.521 176.034 175.510 0.005 0.000 1.056 32 N CA 2.509 55.570 53.050 0.019 0.000 0.907 32 N CB 0.025 38.516 38.487 0.006 0.000 0.954 32 N HN 0.208 8.606 8.380 0.030 0.000 0.445 33 N N -2.044 116.648 118.700 -0.014 0.000 2.415 33 N HA -0.011 4.713 4.740 -0.028 0.000 0.174 33 N C 0.699 176.192 175.510 -0.027 0.000 1.048 33 N CA 1.236 54.265 53.050 -0.035 0.000 0.895 33 N CB 0.555 38.999 38.487 -0.071 0.000 1.036 33 N HN -0.618 7.608 8.380 -0.022 0.142 0.449 34 R N -3.010 117.483 120.500 -0.011 0.000 2.210 34 R HA 0.027 4.354 4.340 -0.022 0.000 0.203 34 R C 0.431 176.829 176.300 0.164 0.000 1.010 34 R CA 0.548 56.669 56.100 0.035 0.000 1.008 34 R CB 0.878 31.122 30.300 -0.094 0.000 0.923 34 R HN 0.105 8.141 8.270 -0.003 0.233 0.469 35 G N -1.960 106.921 108.800 0.135 0.000 2.147 35 G HA2 -0.234 3.769 3.960 0.073 0.000 0.128 35 G HA3 -0.234 3.794 3.960 0.114 0.000 0.128 35 G C -1.588 173.372 174.900 0.100 0.000 1.026 35 G CA -0.362 44.803 45.100 0.109 0.000 0.693 35 G HN 0.237 8.493 8.290 0.102 0.094 0.499 36 c N -2.548 116.120 118.600 0.113 0.000 2.871 36 c HA 1.002 5.705 4.570 0.001 -0.132 0.351 36 c C -1.870 172.178 174.090 -0.069 0.000 1.338 36 c CA -1.476 54.876 56.329 0.039 0.000 1.686 36 c CB 3.272 45.865 42.510 0.138 0.000 2.135 36 c HN 0.358 8.540 8.230 0.136 0.129 0.476 37 c N -0.331 118.076 118.600 -0.321 0.000 2.408 37 c HA 0.475 4.945 4.570 -0.166 0.000 0.321 37 c C -1.735 172.047 174.090 -0.512 0.000 1.245 37 c CA -0.701 55.365 56.329 -0.439 0.000 1.523 37 c CB 1.895 44.051 42.510 -0.591 0.000 2.178 37 c HN 0.644 8.558 8.230 -0.494 0.020 0.488 38 F N 7.728 127.538 119.950 -0.233 0.000 2.404 38 F HA 0.413 5.140 4.527 0.058 -0.165 0.358 38 F C -0.875 174.978 175.800 0.089 0.000 1.120 38 F CA -0.182 57.810 58.000 -0.013 0.000 1.144 38 F CB 1.223 40.252 39.000 0.049 0.000 1.133 38 F HN 0.390 8.766 8.300 0.127 0.000 0.495 39 D N 6.826 127.164 120.400 -0.104 0.000 2.196 39 D HA -0.172 4.583 4.640 0.193 0.000 0.228 39 D C 0.196 176.400 176.300 -0.160 0.000 1.028 39 D CA 1.079 55.129 54.000 0.084 0.000 0.924 39 D CB 1.501 42.487 40.800 0.312 0.000 1.025 39 D HN 0.377 8.615 8.370 -0.031 0.113 0.438 40 S N -3.195 112.336 115.700 -0.281 0.000 2.000 40 S HA -0.277 3.956 4.470 -0.396 0.000 0.243 40 S C 0.612 175.185 174.600 -0.046 0.000 1.092 40 S CA 2.082 60.127 58.200 -0.260 0.000 1.426 40 S CB -0.560 62.579 63.200 -0.102 0.000 1.779 40 S HN 0.119 8.361 8.310 -0.113 0.000 0.565 41 R N -0.719 119.791 120.500 0.017 0.000 2.081 41 R HA -0.162 4.196 4.340 0.031 0.000 0.235 41 R C -0.063 176.263 176.300 0.042 0.000 1.131 41 R CA 1.851 57.974 56.100 0.037 0.000 0.960 41 R CB 0.700 31.031 30.300 0.052 0.000 0.856 41 R HN -0.426 7.948 8.270 0.031 -0.085 0.436 42 I N -1.308 119.305 120.570 0.072 0.000 2.420 42 I HA 0.455 4.663 4.170 0.064 0.000 0.282 42 I C -1.407 174.836 176.117 0.210 0.000 1.019 42 I CA -3.688 57.664 61.300 0.088 0.000 1.130 42 I CB 1.173 39.197 38.000 0.040 0.000 1.262 42 I HN -0.265 8.592 8.210 0.092 -0.593 0.454 43 P HA 0.098 4.854 4.420 0.559 0.000 0.242 43 P C 0.579 178.151 177.300 0.454 0.000 1.197 43 P CA 1.270 64.579 63.100 0.349 0.000 0.765 43 P CB 0.014 31.759 31.700 0.074 0.000 0.936 44 G N -1.114 107.815 108.800 0.215 0.000 2.939 44 G HA2 -0.017 4.020 3.960 0.128 0.000 0.210 44 G HA3 -0.017 3.980 3.960 0.061 0.000 0.210 44 G C -1.081 173.824 174.900 0.008 0.000 1.160 44 G CA -0.219 44.945 45.100 0.107 0.000 0.770 44 G HN 0.438 8.745 8.290 0.152 0.074 0.543 45 V N -2.510 117.389 119.914 -0.025 0.000 3.182 45 V HA 0.545 4.537 4.120 -0.213 0.000 0.311 45 V C -2.711 173.090 176.094 -0.490 0.000 1.221 45 V CA -3.961 58.213 62.300 -0.209 0.000 1.060 45 V CB 1.523 33.230 31.823 -0.194 0.000 1.164 45 V HN -0.606 7.482 8.190 0.099 0.161 0.466 46 P HA 0.144 4.025 4.420 -0.897 0.000 0.281 46 P C -1.091 176.070 177.300 -0.233 0.000 1.286 46 P CA -0.189 62.576 63.100 -0.560 0.000 0.772 46 P CB 0.115 31.623 31.700 -0.319 0.000 0.862 47 W N -0.648 120.715 121.300 0.103 0.000 3.364 47 W HA -0.001 4.710 4.660 0.086 0.000 0.397 47 W C -1.426 175.168 176.519 0.126 0.000 1.107 47 W CA -2.224 55.114 57.345 -0.011 0.000 1.892 47 W CB -0.852 28.381 29.460 -0.377 0.000 1.027 47 W HN 0.178 7.630 8.180 -1.213 0.000 0.761 48 c N 0.570 119.437 118.600 0.446 0.000 3.080 48 c HA 0.517 5.267 4.570 0.085 -0.129 0.388 48 c C -2.069 172.222 174.090 0.335 0.000 1.079 48 c CA -0.700 55.801 56.329 0.288 0.000 1.289 48 c CB -0.876 41.853 42.510 0.365 0.000 1.702 48 c HN -0.391 8.051 8.230 0.544 0.113 0.516 49 F N 5.321 125.299 119.950 0.047 0.000 2.894 49 F HA 0.365 4.965 4.527 -0.040 -0.098 0.332 49 F C -2.653 173.162 175.800 0.026 0.000 1.192 49 F CA -3.150 54.849 58.000 -0.003 0.000 0.980 49 F CB 1.813 40.798 39.000 -0.026 0.000 1.448 49 F HN 0.355 8.205 8.300 -0.858 -0.064 0.514 50 K N 0.093 120.603 120.400 0.183 0.000 2.724 50 K HA 0.418 4.753 4.320 0.025 0.000 0.198 50 K C -2.098 174.584 176.600 0.136 0.000 1.099 50 K CA -3.094 53.246 56.287 0.087 0.000 1.025 50 K CB -0.398 32.137 32.500 0.057 0.000 1.509 50 K HN 0.167 8.573 8.250 0.259 0.000 0.564 51 P HA -0.075 4.473 4.420 0.214 0.000 0.214 51 P C -0.092 177.271 177.300 0.105 0.000 1.110 51 P CA 0.263 63.481 63.100 0.197 0.000 0.659 51 P CB 0.569 32.440 31.700 0.285 0.000 0.803 52 L N -6.364 114.909 121.223 0.084 0.000 2.968 52 L HA 0.431 4.813 4.340 0.071 0.000 0.235 52 L C 0.862 177.763 176.870 0.051 0.000 1.323 52 L CA -1.309 53.571 54.840 0.068 0.000 1.159 52 L CB -1.158 40.943 42.059 0.070 0.000 1.523 52 L HN -0.034 8.246 8.230 0.084 0.000 0.468 53 Q N 0.431 120.257 119.800 0.044 0.000 2.325 53 Q HA -0.448 3.909 4.340 0.029 0.000 0.211 53 Q C 2.037 178.072 176.000 0.059 0.000 0.988 53 Q CA 3.028 58.855 55.803 0.041 0.000 0.887 53 Q CB -0.964 27.798 28.738 0.040 0.000 0.915 53 Q HN -0.159 8.045 8.270 0.047 0.095 0.440 54 E N -0.748 119.485 120.200 0.055 0.000 2.279 54 E HA -0.427 4.024 4.350 0.048 -0.072 0.205 54 E C 1.535 178.185 176.600 0.082 0.000 1.028 54 E CA 2.465 58.895 56.400 0.051 0.000 0.830 54 E CB -0.545 29.172 29.700 0.027 0.000 0.736 54 E HN 0.093 8.437 8.360 0.052 0.048 0.478 55 A N -0.928 121.943 122.820 0.086 0.000 1.879 55 A HA -0.283 4.102 4.320 0.108 0.000 0.222 55 A C 1.757 179.473 177.584 0.219 0.000 1.368 55 A CA 2.848 54.955 52.037 0.116 0.000 0.707 55 A CB -0.235 18.814 19.000 0.082 0.000 0.846 55 A HN -0.218 7.937 8.150 0.068 0.036 0.468 56 E N -4.530 115.780 120.200 0.184 0.000 2.846 56 E HA 0.141 4.789 4.350 0.496 0.000 0.211 56 E C -0.608 176.093 176.600 0.167 0.000 0.975 56 E CA -0.217 56.316 56.400 0.223 0.000 1.211 56 E CB 0.974 30.705 29.700 0.051 0.000 1.052 56 E HN -0.274 8.157 8.360 0.119 0.000 0.487 57 C N -0.413 118.974 119.300 0.145 0.000 2.684 57 C HA 0.170 4.683 4.460 0.089 0.000 0.283 57 C C 1.948 177.007 174.990 0.114 0.000 1.346 57 C CA 2.590 61.670 59.018 0.103 0.000 1.707 57 C CB 0.343 28.127 27.740 0.073 0.000 2.137 57 C HN 0.288 8.487 8.230 0.137 0.113 0.544 58 T N -0.092 114.517 114.554 0.092 0.000 2.803 58 T HA -0.207 4.170 4.350 0.045 0.000 0.269 58 T C 0.184 174.933 174.700 0.082 0.000 1.052 58 T CA 1.750 63.882 62.100 0.053 0.000 1.136 58 T CB -0.075 68.794 68.868 0.001 0.000 0.864 58 T HN -0.329 7.959 8.240 0.080 0.000 0.467 59 F N 0.000 119.949 119.950 -0.002 0.000 0.000 59 F HA 0.000 4.523 4.527 -0.007 0.000 0.000 59 F CA 0.000 57.998 58.000 -0.004 0.000 0.000 59 F CB 0.000 38.999 39.000 -0.002 0.000 0.000 59 F HN 0.000 8.441 8.300 0.256 0.013 0.000