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 2jtm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSSGKKPVKV KTPAGKEAEL VPEKVWALAP KGRKGVKIGL FKDPETGKYF DATA SEQUENCE RHKLPDDYPI 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 4.474 4.480 -0.010 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 S N 3.208 118.903 115.700 -0.008 0.000 2.549 2 S HA 0.126 4.594 4.470 -0.004 0.000 0.279 2 S C -0.302 174.293 174.600 -0.008 0.000 1.321 2 S CA 0.363 58.560 58.200 -0.005 0.000 1.054 2 S CB 0.637 63.838 63.200 0.002 0.000 0.899 2 S HN 0.218 8.524 8.310 -0.007 0.000 0.497 3 S N 3.238 118.934 115.700 -0.007 0.000 2.474 3 S HA 0.170 4.632 4.470 -0.013 0.000 0.276 3 S C 0.402 174.999 174.600 -0.005 0.000 1.227 3 S CA 0.438 58.633 58.200 -0.008 0.000 1.050 3 S CB 0.208 63.404 63.200 -0.007 0.000 0.939 3 S HN 0.254 8.561 8.310 -0.004 0.000 0.490 4 G N 6.234 115.030 108.800 -0.007 0.000 2.340 4 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.106 4 G HA3 -0.093 3.869 3.960 0.002 0.000 0.106 4 G C -1.865 173.034 174.900 -0.002 0.000 2.445 4 G CA -0.169 44.930 45.100 -0.002 0.000 1.363 4 G HN 0.365 8.648 8.290 -0.012 0.000 0.412 5 K N 2.224 122.626 120.400 0.004 0.000 2.352 5 K HA 0.240 4.563 4.320 0.005 0.000 0.240 5 K C -1.837 174.769 176.600 0.010 0.000 1.017 5 K CA -0.702 55.591 56.287 0.010 0.000 0.851 5 K CB 2.515 35.029 32.500 0.022 0.000 1.261 5 K HN -0.093 8.160 8.250 0.006 0.000 0.451 6 K N 0.038 120.454 120.400 0.026 0.000 2.541 6 K HA 0.463 4.792 4.320 0.016 0.000 0.250 6 K C -2.492 174.199 176.600 0.152 0.000 0.950 6 K CA -2.047 54.257 56.287 0.028 0.000 0.805 6 K CB 1.965 34.406 32.500 -0.099 0.000 1.166 6 K HN 0.315 8.591 8.250 0.043 0.000 0.430 7 P HA 0.310 5.004 4.420 0.270 -0.112 0.285 7 P C -1.803 175.676 177.300 0.298 0.000 1.269 7 P CA -1.240 61.996 63.100 0.228 0.000 0.844 7 P CB 1.354 33.139 31.700 0.141 0.000 1.094 8 V N 0.908 120.989 119.914 0.278 0.000 2.962 8 V HA 0.390 4.655 4.120 0.242 0.000 0.313 8 V C -1.972 174.148 176.094 0.043 0.000 1.099 8 V CA -3.395 59.021 62.300 0.192 0.000 0.971 8 V CB 4.587 36.433 31.823 0.039 0.000 1.028 8 V HN 0.645 9.006 8.190 0.285 0.000 0.430 9 K N 6.963 127.371 120.400 0.014 0.000 2.338 9 K HA -0.090 4.324 4.320 -0.047 -0.122 0.290 9 K C -1.259 175.264 176.600 -0.129 0.000 1.069 9 K CA 0.573 56.834 56.287 -0.043 0.000 0.941 9 K CB -0.566 31.927 32.500 -0.012 0.000 1.023 9 K HN 0.254 8.536 8.250 0.053 0.000 0.477 10 V N 5.948 125.721 119.914 -0.236 0.000 2.789 10 V HA 0.371 4.264 4.120 -0.379 0.000 0.311 10 V C -2.196 173.689 176.094 -0.347 0.000 1.073 10 V CA -2.545 59.495 62.300 -0.433 0.000 0.921 10 V CB 4.076 35.371 31.823 -0.880 0.000 1.009 10 V HN 0.961 9.031 8.190 -0.200 0.000 0.426 11 K N 6.984 127.170 120.400 -0.356 0.000 2.249 11 K HA 0.414 4.771 4.320 -0.202 -0.158 0.280 11 K C -0.282 176.094 176.600 -0.374 0.000 1.033 11 K CA -0.117 56.013 56.287 -0.262 0.000 0.946 11 K CB 0.743 33.147 32.500 -0.159 0.000 1.005 11 K HN 0.299 8.302 8.250 -0.411 0.000 0.469 12 T N 0.625 114.962 114.554 -0.361 0.000 2.918 12 T HA 0.456 4.194 4.350 -1.020 0.000 0.283 12 T C -0.014 174.361 174.700 -0.542 0.000 1.001 12 T CA -2.950 58.796 62.100 -0.590 0.000 1.041 12 T CB 0.406 69.060 68.868 -0.356 0.000 1.028 12 T HN 0.632 8.599 8.240 -0.256 0.119 0.511 13 P HA -0.049 4.190 4.420 -0.302 0.000 0.226 13 P C -0.884 176.277 177.300 -0.231 0.000 1.153 13 P CA 1.606 64.473 63.100 -0.388 0.000 0.777 13 P CB -0.340 31.139 31.700 -0.368 0.000 0.794 14 A N -4.316 118.367 122.820 -0.227 0.000 2.178 14 A HA 0.051 4.303 4.320 -0.113 0.000 0.211 14 A C 0.223 177.736 177.584 -0.118 0.000 1.157 14 A CA -0.023 51.930 52.037 -0.140 0.000 0.780 14 A CB 0.426 19.355 19.000 -0.117 0.000 0.828 14 A HN -0.389 7.681 8.150 -0.300 -0.100 0.476 15 G N -3.626 105.090 108.800 -0.141 0.000 2.135 15 G HA2 -0.270 3.625 3.960 -0.109 0.000 0.183 15 G HA3 -0.270 3.640 3.960 -0.084 0.000 0.183 15 G C -0.581 174.260 174.900 -0.099 0.000 1.004 15 G CA -0.265 44.770 45.100 -0.107 0.000 0.677 15 G HN -0.536 7.472 8.290 -0.190 0.168 0.512 16 K N -0.094 120.234 120.400 -0.120 0.000 2.168 16 K HA 0.383 4.657 4.320 -0.078 0.000 0.239 16 K C -1.510 175.022 176.600 -0.113 0.000 0.999 16 K CA -2.078 54.150 56.287 -0.099 0.000 0.900 16 K CB 2.587 35.034 32.500 -0.088 0.000 1.111 16 K HN 0.110 8.268 8.250 -0.154 0.000 0.452 17 E N -0.345 119.802 120.200 -0.089 0.000 2.265 17 E HA 0.567 5.013 4.350 -0.122 -0.170 0.262 17 E C -1.290 175.267 176.600 -0.072 0.000 0.889 17 E CA -0.698 55.647 56.400 -0.091 0.000 0.789 17 E CB 2.185 31.842 29.700 -0.072 0.000 1.221 17 E HN 0.305 8.623 8.360 -0.071 0.000 0.414 18 A N 4.943 127.714 122.820 -0.082 0.000 2.594 18 A HA 0.337 4.634 4.320 -0.038 0.000 0.291 18 A C -2.341 175.208 177.584 -0.058 0.000 1.105 18 A CA -0.934 51.072 52.037 -0.052 0.000 0.694 18 A CB 3.394 22.373 19.000 -0.035 0.000 1.291 18 A HN 0.634 8.715 8.150 -0.114 0.000 0.410 19 E N 0.413 120.601 120.200 -0.021 0.000 2.046 19 E HA 0.415 4.956 4.350 -0.027 -0.207 0.279 19 E C -0.843 175.779 176.600 0.036 0.000 0.989 19 E CA -0.556 55.844 56.400 0.001 0.000 0.798 19 E CB 0.161 29.876 29.700 0.026 0.000 1.086 19 E HN 0.178 8.533 8.360 -0.009 0.000 0.399 20 L N 5.802 127.050 121.223 0.041 0.000 2.334 20 L HA 0.344 4.756 4.340 0.122 0.000 0.272 20 L C -1.278 175.778 176.870 0.311 0.000 1.020 20 L CA -1.258 53.670 54.840 0.146 0.000 0.812 20 L CB 3.205 45.337 42.059 0.122 0.000 1.264 20 L HN 0.378 8.591 8.230 -0.029 0.000 0.439 21 V N 2.131 122.204 119.914 0.265 0.000 2.407 21 V HA 0.262 4.530 4.120 0.247 0.000 0.278 21 V C -2.147 173.978 176.094 0.051 0.000 1.037 21 V CA -4.265 58.153 62.300 0.197 0.000 0.900 21 V CB 2.255 34.144 31.823 0.109 0.000 0.983 21 V HN 0.285 8.597 8.190 0.203 0.000 0.459 22 P HA 0.150 4.006 4.420 -1.203 -0.158 0.276 22 P C -0.658 176.479 177.300 -0.273 0.000 1.235 22 P CA -0.600 62.084 63.100 -0.693 0.000 0.772 22 P CB 0.482 31.715 31.700 -0.778 0.000 0.871 23 E N 2.608 122.675 120.200 -0.222 0.000 2.230 23 E HA -0.069 4.259 4.350 -0.036 0.000 0.192 23 E C 0.253 176.830 176.600 -0.040 0.000 0.987 23 E CA 0.877 57.237 56.400 -0.067 0.000 0.841 23 E CB 0.816 30.520 29.700 0.006 0.000 0.783 23 E HN 0.567 8.629 8.360 -0.328 0.102 0.481 24 K N -0.794 119.585 120.400 -0.035 0.000 2.513 24 K HA 0.281 4.646 4.320 0.075 0.000 0.251 24 K C -2.463 174.210 176.600 0.122 0.000 0.939 24 K CA -0.663 55.689 56.287 0.108 0.000 0.793 24 K CB 3.335 35.960 32.500 0.210 0.000 1.241 24 K HN -0.730 7.413 8.250 -0.132 0.028 0.431 25 V N 1.350 121.346 119.914 0.137 0.000 2.604 25 V HA 1.044 5.167 4.120 -0.300 -0.183 0.305 25 V C -1.508 174.730 176.094 0.240 0.000 1.043 25 V CA -2.187 60.115 62.300 0.002 0.000 0.888 25 V CB 2.450 34.254 31.823 -0.032 0.000 0.995 25 V HN 0.168 8.444 8.190 0.143 0.000 0.429 26 W N 3.582 124.868 121.300 -0.023 0.000 3.083 26 W HA 0.508 5.163 4.660 -0.008 0.000 0.333 26 W C -2.908 173.613 176.519 0.002 0.000 1.217 26 W CA -1.777 55.561 57.345 -0.011 0.000 1.170 26 W CB 2.137 31.586 29.460 -0.019 0.000 1.437 26 W HN 0.704 8.546 8.180 -0.565 0.000 0.557 27 A N -0.026 122.907 122.820 0.187 0.000 2.380 27 A HA 0.831 5.287 4.320 -0.000 -0.136 0.315 27 A C -1.478 176.183 177.584 0.128 0.000 1.101 27 A CA -1.237 50.850 52.037 0.084 0.000 0.771 27 A CB 2.791 21.827 19.000 0.060 0.000 1.287 27 A HN 0.163 8.467 8.150 0.256 0.000 0.436 28 L N 1.786 123.056 121.223 0.079 0.000 2.401 28 L HA 0.210 4.603 4.340 0.090 0.000 0.263 28 L C -1.764 175.134 176.870 0.045 0.000 1.004 28 L CA 0.254 55.141 54.840 0.077 0.000 0.881 28 L CB 1.625 43.732 42.059 0.081 0.000 1.219 28 L HN 0.878 9.023 8.230 0.039 0.109 0.441 29 A N 3.711 126.556 122.820 0.042 0.000 2.394 29 A HA 0.481 4.816 4.320 0.025 0.000 0.333 29 A C -2.122 175.477 177.584 0.026 0.000 1.397 29 A CA -2.796 49.258 52.037 0.030 0.000 0.884 29 A CB -0.150 18.867 19.000 0.028 0.000 1.147 29 A HN 0.137 8.316 8.150 0.049 0.000 0.505 30 P HA 0.160 4.591 4.420 0.019 0.000 0.285 30 P C -1.233 176.076 177.300 0.015 0.000 1.259 30 P CA -0.989 62.122 63.100 0.018 0.000 0.794 30 P CB 0.910 32.620 31.700 0.017 0.000 0.940 31 K N 3.557 123.964 120.400 0.013 0.000 2.416 31 K HA -0.216 4.111 4.320 0.011 0.000 0.283 31 K C 0.613 177.218 176.600 0.010 0.000 1.037 31 K CA 1.183 57.477 56.287 0.011 0.000 0.995 31 K CB -0.869 31.637 32.500 0.010 0.000 0.938 31 K HN 0.288 8.546 8.250 0.014 0.000 0.475 32 G N 3.415 112.221 108.800 0.009 0.000 2.175 32 G HA2 -0.332 3.632 3.960 0.007 0.000 0.244 32 G HA3 -0.332 3.632 3.960 0.007 0.000 0.244 32 G C -0.601 174.304 174.900 0.008 0.000 0.982 32 G CA -0.086 45.019 45.100 0.008 0.000 0.641 32 G HN 0.486 8.782 8.290 0.009 0.000 0.527 33 R N -0.520 119.986 120.500 0.009 0.000 3.112 33 R HA 0.386 4.730 4.340 0.007 0.000 0.227 33 R C -0.871 175.435 176.300 0.009 0.000 1.519 33 R CA -1.685 54.420 56.100 0.009 0.000 1.051 33 R CB 2.250 32.556 30.300 0.009 0.000 1.652 33 R HN -0.156 8.042 8.270 0.010 0.078 0.517 34 K N 0.039 120.444 120.400 0.009 0.000 2.156 34 K HA 0.144 4.471 4.320 0.011 0.000 0.250 34 K C -0.124 176.483 176.600 0.011 0.000 0.955 34 K CA -1.057 55.236 56.287 0.009 0.000 0.855 34 K CB 1.162 33.667 32.500 0.008 0.000 1.101 34 K HN 0.008 8.262 8.250 0.007 0.000 0.434 35 G N 1.920 110.728 108.800 0.014 0.000 2.621 35 G HA2 0.108 4.211 3.960 0.018 0.000 0.306 35 G HA3 0.108 4.080 3.960 0.020 0.000 0.306 35 G C -0.640 174.266 174.900 0.010 0.000 0.893 35 G CA -0.576 44.533 45.100 0.016 0.000 1.486 35 G HN 0.345 8.644 8.290 0.015 0.000 0.477 36 V N 0.704 120.619 119.914 0.000 0.000 2.881 36 V HA 0.158 4.264 4.120 -0.023 0.000 0.303 36 V C -1.320 174.748 176.094 -0.043 0.000 1.070 36 V CA -1.714 60.572 62.300 -0.023 0.000 1.074 36 V CB 0.535 32.341 31.823 -0.030 0.000 1.012 36 V HN -0.502 7.691 8.190 0.006 0.000 0.482 37 K N 2.618 122.963 120.400 -0.091 0.000 2.435 37 K HA 0.830 5.205 4.320 -0.154 -0.147 0.251 37 K C -0.876 175.538 176.600 -0.311 0.000 0.954 37 K CA -1.284 54.905 56.287 -0.164 0.000 0.820 37 K CB 4.060 36.509 32.500 -0.085 0.000 1.292 37 K HN -0.371 7.822 8.250 -0.095 0.000 0.436 38 I N 0.328 120.535 120.570 -0.606 0.000 2.619 38 I HA 0.433 4.457 4.170 -0.489 -0.147 0.292 38 I C -1.867 173.496 176.117 -1.258 0.000 1.100 38 I CA -1.369 59.425 61.300 -0.843 0.000 1.043 38 I CB 4.523 41.993 38.000 -0.884 0.000 1.239 38 I HN 1.050 8.740 8.210 -0.693 0.105 0.420 39 G N 3.533 111.838 108.800 -0.825 0.000 2.482 39 G HA2 0.821 4.429 3.960 -0.938 0.000 0.317 39 G HA3 0.821 4.295 3.960 -0.810 0.000 0.317 39 G C -3.268 171.195 174.900 -0.728 0.000 1.241 39 G CA -1.804 42.779 45.100 -0.861 0.000 0.967 39 G HN 0.809 8.728 8.290 -0.446 0.103 0.482 40 L N 2.766 123.690 121.223 -0.498 0.000 2.275 40 L HA 0.506 4.943 4.340 -0.072 -0.140 0.288 40 L C -2.303 174.287 176.870 -0.468 0.000 1.046 40 L CA -1.222 53.501 54.840 -0.194 0.000 0.805 40 L CB 1.424 43.586 42.059 0.171 0.000 1.193 40 L HN 0.614 8.511 8.230 -0.375 0.107 0.426 41 F N 5.451 125.185 119.950 -0.360 0.000 2.639 41 F HA 0.438 4.844 4.527 -0.202 0.000 0.339 41 F C -1.014 174.592 175.800 -0.324 0.000 1.071 41 F CA -2.010 55.711 58.000 -0.465 0.000 0.994 41 F CB 4.292 42.677 39.000 -1.025 0.000 1.341 41 F HN 1.103 9.113 8.300 -0.287 0.118 0.498 42 K N 0.509 120.908 120.400 -0.002 0.000 2.274 42 K HA 0.274 4.560 4.320 -0.319 -0.157 0.262 42 K C -1.332 175.360 176.600 0.154 0.000 0.961 42 K CA -1.867 54.322 56.287 -0.164 0.000 0.833 42 K CB 2.167 34.433 32.500 -0.390 0.000 1.102 42 K HN 0.308 8.620 8.250 0.102 0.000 0.436 43 D N 7.209 127.770 120.400 0.269 0.000 2.317 43 D HA 0.195 5.031 4.640 0.327 0.000 0.252 43 D C -0.398 175.926 176.300 0.041 0.000 1.174 43 D CA -2.733 51.399 54.000 0.220 0.000 0.866 43 D CB 1.086 41.933 40.800 0.078 0.000 1.127 43 D HN 0.613 8.991 8.370 0.197 0.111 0.467 44 P HA 0.064 4.475 4.420 -0.014 0.000 0.245 44 P C -0.754 176.535 177.300 -0.019 0.000 1.212 44 P CA 1.162 64.259 63.100 -0.005 0.000 0.774 44 P CB 0.232 31.933 31.700 0.003 0.000 0.999 45 E N -0.333 119.849 120.200 -0.029 0.000 2.110 45 E HA -0.032 4.301 4.350 -0.029 0.000 0.193 45 E C 1.610 178.192 176.600 -0.029 0.000 0.950 45 E CA 1.580 57.959 56.400 -0.035 0.000 0.840 45 E CB 0.805 30.473 29.700 -0.052 0.000 0.809 45 E HN -0.246 8.216 8.360 -0.031 -0.121 0.465 46 T N -4.740 109.796 114.554 -0.031 0.000 3.010 46 T HA 0.117 4.457 4.350 -0.018 0.000 0.252 46 T C 1.644 176.335 174.700 -0.015 0.000 1.047 46 T CA 0.531 62.619 62.100 -0.020 0.000 1.140 46 T CB 2.222 71.079 68.868 -0.019 0.000 0.885 46 T HN 0.431 9.202 8.240 -0.038 -0.554 0.464 47 G N 1.804 110.589 108.800 -0.026 0.000 2.201 47 G HA2 -0.221 3.755 3.960 -0.075 0.000 0.212 47 G HA3 -0.221 3.719 3.960 -0.033 0.000 0.212 47 G C -1.007 173.838 174.900 -0.092 0.000 0.994 47 G CA -0.270 44.798 45.100 -0.054 0.000 0.644 47 G HN -0.008 8.413 8.290 -0.024 -0.145 0.508 48 K N 0.193 120.581 120.400 -0.020 0.000 2.138 48 K HA 0.247 4.605 4.320 0.064 0.000 0.251 48 K C -1.510 175.108 176.600 0.029 0.000 1.015 48 K CA -0.859 55.455 56.287 0.046 0.000 0.917 48 K CB 1.098 33.666 32.500 0.113 0.000 1.021 48 K HN -0.752 7.447 8.250 0.005 0.054 0.485 49 Y N -1.134 119.276 120.300 0.183 0.000 2.320 49 Y HA 0.514 5.357 4.550 0.185 -0.182 0.334 49 Y C -0.354 175.709 175.900 0.271 0.000 1.055 49 Y CA -0.060 58.150 58.100 0.182 0.000 1.143 49 Y CB 1.316 39.833 38.460 0.095 0.000 1.193 49 Y HN -0.040 8.464 8.280 0.372 0.000 0.477 50 F N 0.668 120.794 119.950 0.293 0.000 2.540 50 F HA 0.555 5.218 4.527 0.228 0.000 0.317 50 F C -2.169 173.835 175.800 0.340 0.000 1.104 50 F CA -2.416 55.737 58.000 0.255 0.000 0.913 50 F CB 3.521 42.622 39.000 0.167 0.000 1.170 50 F HN 0.846 9.099 8.300 0.110 0.113 0.450 51 R N 2.597 123.311 120.500 0.357 0.000 2.404 51 R HA 0.472 5.100 4.340 0.168 -0.187 0.291 51 R C -0.858 175.678 176.300 0.394 0.000 1.025 51 R CA -1.003 55.274 56.100 0.294 0.000 0.991 51 R CB 1.364 31.892 30.300 0.380 0.000 1.053 51 R HN 0.387 8.889 8.270 0.386 0.000 0.479 52 H N 4.887 124.078 119.070 0.201 0.000 2.954 52 H HA 0.266 4.930 4.556 0.181 0.000 0.361 52 H C -1.910 173.447 175.328 0.048 0.000 1.122 52 H CA -0.814 55.356 56.048 0.203 0.000 1.217 52 H CB 4.058 33.998 29.762 0.295 0.000 1.776 52 H HN 0.808 9.231 8.280 0.237 0.000 0.533 53 K N 5.411 125.618 120.400 -0.321 0.000 2.448 53 K HA 0.095 4.420 4.320 -0.253 -0.157 0.278 53 K C -1.081 175.380 176.600 -0.232 0.000 1.009 53 K CA 0.560 56.673 56.287 -0.290 0.000 0.995 53 K CB -0.100 32.244 32.500 -0.261 0.000 0.917 53 K HN 0.159 8.150 8.250 -0.433 0.000 0.481 54 L N 2.508 123.616 121.223 -0.191 0.000 2.400 54 L HA 0.423 4.664 4.340 -0.163 0.000 0.264 54 L C -1.547 175.235 176.870 -0.146 0.000 1.061 54 L CA -2.722 51.986 54.840 -0.220 0.000 0.799 54 L CB -0.333 41.483 42.059 -0.405 0.000 1.240 54 L HN 0.562 8.510 8.230 -0.225 0.147 0.461 55 P HA -0.005 4.406 4.420 -0.015 0.000 0.272 55 P C -0.414 176.912 177.300 0.045 0.000 1.223 55 P CA -0.535 62.566 63.100 0.002 0.000 0.784 55 P CB 0.392 32.133 31.700 0.069 0.000 0.923 56 D N -0.839 119.581 120.400 0.033 0.000 2.312 56 D HA -0.292 4.484 4.640 0.028 -0.119 0.211 56 D C 1.146 177.483 176.300 0.062 0.000 0.964 56 D CA 2.940 56.961 54.000 0.036 0.000 0.877 56 D CB -0.163 40.648 40.800 0.018 0.000 0.924 56 D HN 0.386 8.768 8.370 0.020 0.000 0.515 57 D N -2.574 117.874 120.400 0.079 0.000 2.339 57 D HA -0.127 4.543 4.640 0.050 0.000 0.217 57 D C -1.158 175.205 176.300 0.105 0.000 1.050 57 D CA -1.042 53.002 54.000 0.072 0.000 0.856 57 D CB 0.045 40.877 40.800 0.055 0.000 0.922 57 D HN 0.018 8.396 8.370 0.080 0.041 0.518 58 Y N 1.801 122.101 120.300 -0.001 0.000 2.544 58 Y HA -0.096 4.459 4.550 0.008 0.000 0.330 58 Y C -1.713 174.184 175.900 -0.004 0.000 1.136 58 Y CA -1.875 56.227 58.100 0.002 0.000 1.417 58 Y CB 0.959 39.422 38.460 0.005 0.000 1.229 58 Y HN -0.722 7.505 8.280 0.237 0.195 0.532 59 P HA 0.132 4.492 4.420 -0.100 0.000 0.273 59 P C -1.595 175.586 177.300 -0.199 0.000 1.319 59 P CA 0.008 62.978 63.100 -0.216 0.000 0.885 59 P CB -1.059 30.502 31.700 -0.233 0.000 1.015 60 I N 0.000 120.540 120.570 -0.051 0.000 2.984 60 I HA 0.000 4.148 4.170 -0.037 0.000 0.288 60 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 60 I CB 0.000 38.038 38.000 0.064 0.000 1.214 60 I HN 0.000 8.200 8.210 -0.016 0.000 0.494