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 1hi7_1_A DATA FIRST_RESID 1 DATA SEQUENCE EAQTETcTVA PRERQNcGFP GVTPSQcANK GccFDDTVRG VPWcFYPNTI DATA SEQUENCE DVPPEEECEF 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 4.354 4.350 0.007 0.000 0.291 1 E C 0.000 176.606 176.600 0.011 0.000 1.382 1 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 A N 0.937 123.764 122.820 0.013 0.000 3.127 2 A HA 0.356 4.684 4.320 0.015 0.000 0.319 2 A C -1.683 175.912 177.584 0.018 0.000 1.104 2 A CA 0.578 52.625 52.037 0.016 0.000 0.802 2 A CB 0.517 19.527 19.000 0.018 0.000 1.193 2 A HN -0.277 7.880 8.150 0.012 0.000 0.479 3 Q N 0.959 120.770 119.800 0.017 0.000 2.221 3 Q HA 0.834 5.344 4.340 0.021 -0.158 0.242 3 Q C 0.357 176.370 176.000 0.022 0.000 0.940 3 Q CA -0.847 54.968 55.803 0.020 0.000 0.896 3 Q CB 1.944 30.693 28.738 0.019 0.000 1.226 3 Q HN -0.196 8.084 8.270 0.016 0.000 0.463 4 T N -1.565 113.004 114.554 0.026 0.000 2.894 4 T HA 0.285 4.650 4.350 0.025 0.000 0.309 4 T C -1.486 173.235 174.700 0.034 0.000 1.208 4 T CA -1.017 61.099 62.100 0.027 0.000 1.016 4 T CB 2.395 71.279 68.868 0.026 0.000 1.192 4 T HN 0.188 8.445 8.240 0.027 0.000 0.491 5 E N 4.109 124.330 120.200 0.036 0.000 2.156 5 E HA 0.944 5.658 4.350 0.054 -0.331 0.279 5 E C -0.269 176.359 176.600 0.047 0.000 0.965 5 E CA -1.228 55.200 56.400 0.046 0.000 0.789 5 E CB 2.227 31.954 29.700 0.046 0.000 1.098 5 E HN 0.270 8.648 8.360 0.030 0.000 0.397 6 T N 3.934 118.525 114.554 0.063 0.000 2.905 6 T HA 0.350 4.730 4.350 0.050 0.000 0.283 6 T C -0.786 173.974 174.700 0.100 0.000 1.031 6 T CA -1.438 60.703 62.100 0.068 0.000 1.002 6 T CB 1.933 70.841 68.868 0.067 0.000 1.200 6 T HN 0.354 8.962 8.240 0.074 -0.324 0.560 7 c N -2.766 115.900 118.600 0.111 0.000 3.545 7 c HA 0.134 4.853 4.570 0.248 0.000 0.368 7 c C -0.150 174.107 174.090 0.278 0.000 1.400 7 c CA -0.375 56.064 56.329 0.183 0.000 1.848 7 c CB 1.065 43.606 42.510 0.051 0.000 2.576 7 c HN 0.133 8.415 8.230 0.088 0.000 0.683 8 T N 3.685 118.334 114.554 0.160 0.000 4.578 8 T HA -0.027 4.403 4.350 0.132 0.000 0.236 8 T C -0.128 174.629 174.700 0.096 0.000 1.038 8 T CA 1.173 63.345 62.100 0.120 0.000 1.067 8 T CB -1.521 67.391 68.868 0.072 0.000 1.390 8 T HN -0.067 8.244 8.240 0.118 0.000 1.076 9 V N 3.616 123.590 119.914 0.101 0.000 3.177 9 V HA 0.217 4.346 4.120 0.015 0.000 0.319 9 V C -0.468 175.562 176.094 -0.107 0.000 1.125 9 V CA -2.207 60.093 62.300 -0.001 0.000 1.029 9 V CB 2.824 34.647 31.823 0.001 0.000 1.119 9 V HN -0.018 8.230 8.190 0.184 0.052 0.452 10 A N 2.002 124.753 122.820 -0.115 0.000 2.309 10 A HA 0.385 4.643 4.320 -0.103 0.000 0.290 10 A C -1.399 176.062 177.584 -0.205 0.000 1.206 10 A CA -2.365 49.598 52.037 -0.123 0.000 0.850 10 A CB -0.507 18.451 19.000 -0.071 0.000 1.118 10 A HN 0.356 8.457 8.150 -0.082 0.000 0.523 11 P HA -0.313 3.865 4.420 -0.404 0.000 0.214 11 P C 0.970 178.175 177.300 -0.159 0.000 1.169 11 P CA 2.420 65.376 63.100 -0.239 0.000 0.908 11 P CB 0.029 31.655 31.700 -0.124 0.000 0.791 12 R N -5.601 114.842 120.500 -0.095 0.000 2.185 12 R HA -0.276 4.034 4.340 -0.050 0.000 0.247 12 R C 0.742 177.004 176.300 -0.063 0.000 1.159 12 R CA 2.463 58.526 56.100 -0.061 0.000 0.988 12 R CB -1.123 29.152 30.300 -0.042 0.000 0.871 12 R HN 0.134 8.354 8.270 -0.083 0.000 0.458 13 E N -3.259 116.890 120.200 -0.084 0.000 2.431 13 E HA 0.076 4.400 4.350 -0.043 0.000 0.200 13 E C 0.300 176.849 176.600 -0.084 0.000 0.995 13 E CA -0.271 56.090 56.400 -0.065 0.000 0.915 13 E CB 1.238 30.907 29.700 -0.051 0.000 0.930 13 E HN -0.318 7.819 8.360 -0.106 0.159 0.496 14 R N -0.326 120.064 120.500 -0.184 0.000 2.583 14 R HA -0.299 3.911 4.340 -0.217 0.000 0.274 14 R C -0.249 176.027 176.300 -0.040 0.000 0.998 14 R CA 1.087 57.022 56.100 -0.275 0.000 1.081 14 R CB 0.053 29.866 30.300 -0.812 0.000 0.940 14 R HN -0.079 7.822 8.270 -0.218 0.238 0.413 15 Q N 3.427 123.313 119.800 0.145 0.000 2.441 15 Q HA 0.114 4.547 4.340 0.155 0.000 0.234 15 Q C -0.534 175.726 176.000 0.434 0.000 1.078 15 Q CA -1.886 54.075 55.803 0.262 0.000 0.907 15 Q CB -0.669 28.225 28.738 0.261 0.000 1.269 15 Q HN 0.440 8.831 8.270 0.202 0.000 0.502 16 N N 3.440 122.304 118.700 0.273 0.000 2.232 16 N HA -0.454 4.540 4.740 0.230 -0.117 0.251 16 N C -0.845 174.801 175.510 0.227 0.000 1.242 16 N CA 2.214 55.401 53.050 0.228 0.000 0.837 16 N CB 0.311 38.882 38.487 0.140 0.000 1.079 16 N HN 0.193 8.679 8.380 0.177 0.000 0.461 17 c N 2.530 121.119 118.600 -0.018 0.000 4.095 17 c HA 0.196 4.639 4.570 -0.210 0.000 0.327 17 c C -2.231 171.746 174.090 -0.189 0.000 1.811 17 c CA -1.303 54.825 56.329 -0.334 0.000 1.785 17 c CB 1.334 43.239 42.510 -1.009 0.000 3.120 17 c HN 0.743 8.896 8.230 0.019 0.089 0.621 18 G N -1.041 107.702 108.800 -0.095 0.000 2.174 18 G HA2 0.112 3.933 3.960 -0.232 0.000 0.312 18 G HA3 0.112 4.033 3.960 -0.065 0.000 0.312 18 G C -2.859 171.925 174.900 -0.194 0.000 1.663 18 G CA 0.225 45.234 45.100 -0.153 0.000 0.920 18 G HN -0.177 8.357 8.290 -0.036 -0.265 0.664 19 F N 1.000 120.922 119.950 -0.047 0.000 2.684 19 F HA 0.027 4.461 4.527 -0.156 0.000 0.334 19 F C -1.210 174.479 175.800 -0.185 0.000 1.170 19 F CA -0.656 57.267 58.000 -0.128 0.000 1.376 19 F CB -0.365 38.563 39.000 -0.120 0.000 1.056 19 F HN -0.111 8.325 8.300 0.226 0.000 0.632 20 P HA -0.128 4.001 4.420 -0.485 0.000 0.216 20 P C 0.162 177.335 177.300 -0.213 0.000 1.153 20 P CA 1.621 64.195 63.100 -0.877 0.000 0.844 20 P CB 0.243 30.473 31.700 -2.449 0.000 0.787 21 G N -3.278 105.601 108.800 0.131 0.000 2.537 21 G HA2 -0.181 4.121 3.960 0.571 0.000 0.220 21 G HA3 -0.181 3.979 3.960 0.334 0.000 0.220 21 G C 0.034 175.190 174.900 0.426 0.000 1.111 21 G CA 0.151 45.514 45.100 0.439 0.000 0.748 21 G HN 0.028 8.448 8.290 0.217 0.000 0.564 22 V N -2.496 117.313 119.914 -0.175 0.000 2.999 22 V HA -0.097 3.869 4.120 -0.256 0.000 0.307 22 V C -1.148 175.102 176.094 0.260 0.000 1.084 22 V CA 0.076 62.207 62.300 -0.281 0.000 1.155 22 V CB 1.128 32.573 31.823 -0.630 0.000 0.975 22 V HN -0.791 6.912 8.190 -0.483 0.197 0.490 23 T N -4.451 110.146 114.554 0.071 0.000 2.944 23 T HA 0.294 4.609 4.350 -0.058 0.000 0.284 23 T C -0.283 174.134 174.700 -0.471 0.000 1.010 23 T CA -3.506 58.529 62.100 -0.108 0.000 1.025 23 T CB 0.582 69.403 68.868 -0.079 0.000 1.079 23 T HN -0.535 7.702 8.240 -0.006 0.000 0.516 24 P HA -0.163 3.426 4.420 -1.386 0.000 0.216 24 P C 1.554 178.615 177.300 -0.398 0.000 1.150 24 P CA 3.013 65.574 63.100 -0.899 0.000 0.843 24 P CB -0.223 31.085 31.700 -0.653 0.000 0.787 25 S N -4.378 111.164 115.700 -0.263 0.000 2.395 25 S HA -0.244 4.141 4.470 -0.142 0.000 0.225 25 S C 1.975 176.506 174.600 -0.114 0.000 1.027 25 S CA 2.650 60.759 58.200 -0.152 0.000 0.965 25 S CB -0.369 62.767 63.200 -0.108 0.000 0.812 25 S HN 0.101 8.230 8.310 -0.267 0.020 0.482 26 Q N 2.377 122.111 119.800 -0.110 0.000 1.990 26 Q HA -0.310 4.000 4.340 -0.050 0.000 0.200 26 Q C 2.060 178.014 176.000 -0.076 0.000 0.980 26 Q CA 2.629 58.389 55.803 -0.072 0.000 0.832 26 Q CB 0.003 28.706 28.738 -0.059 0.000 0.897 26 Q HN -0.719 7.378 8.270 -0.135 0.092 0.427 27 c N -0.956 117.605 118.600 -0.066 0.000 2.413 27 c HA -0.299 4.225 4.570 -0.076 0.000 0.277 27 c C 2.674 176.722 174.090 -0.070 0.000 1.228 27 c CA 2.577 58.887 56.329 -0.032 0.000 1.731 27 c CB -1.694 40.929 42.510 0.188 0.000 2.042 27 c HN 0.096 8.284 8.230 -0.070 0.000 0.468 28 A N -0.210 122.561 122.820 -0.081 0.000 2.070 28 A HA -0.282 3.991 4.320 -0.078 0.000 0.220 28 A C 1.249 178.793 177.584 -0.066 0.000 1.159 28 A CA 2.491 54.480 52.037 -0.080 0.000 0.656 28 A CB -0.688 18.256 19.000 -0.093 0.000 0.800 28 A HN -0.230 7.857 8.150 -0.106 0.000 0.453 29 N N -2.961 115.701 118.700 -0.063 0.000 2.443 29 N HA -0.241 4.475 4.740 -0.040 0.000 0.184 29 N C 1.147 176.637 175.510 -0.034 0.000 1.037 29 N CA 2.355 55.379 53.050 -0.044 0.000 0.896 29 N CB 0.235 38.699 38.487 -0.038 0.000 0.959 29 N HN -0.427 7.741 8.380 -0.073 0.167 0.442 30 K N -1.492 118.880 120.400 -0.047 0.000 2.335 30 K HA 0.079 4.390 4.320 -0.016 0.000 0.195 30 K C 0.059 176.639 176.600 -0.033 0.000 1.058 30 K CA -0.627 55.637 56.287 -0.038 0.000 0.988 30 K CB 1.434 33.896 32.500 -0.064 0.000 0.880 30 K HN -0.477 7.564 8.250 -0.064 0.171 0.513 31 G N -1.261 107.507 108.800 -0.053 0.000 2.181 31 G HA2 -0.290 3.665 3.960 -0.007 0.000 0.152 31 G HA3 -0.290 3.648 3.960 -0.036 0.000 0.152 31 G C -0.650 174.214 174.900 -0.061 0.000 1.026 31 G CA -0.316 44.762 45.100 -0.037 0.000 0.699 31 G HN -0.523 7.616 8.290 -0.068 0.111 0.497 32 c N -1.650 116.871 118.600 -0.131 0.000 2.871 32 c HA 0.235 4.716 4.570 -0.148 0.000 0.351 32 c C -0.956 173.002 174.090 -0.219 0.000 1.338 32 c CA -0.933 55.271 56.329 -0.209 0.000 1.686 32 c CB 3.286 45.561 42.510 -0.391 0.000 2.135 32 c HN -0.736 7.418 8.230 -0.126 0.000 0.476 33 c N -0.237 118.135 118.600 -0.379 0.000 2.443 33 c HA 0.165 4.587 4.570 -0.248 0.000 0.369 33 c C -1.297 172.529 174.090 -0.439 0.000 1.241 33 c CA 0.949 56.998 56.329 -0.467 0.000 2.413 33 c CB 0.575 42.617 42.510 -0.780 0.000 2.451 33 c HN 0.626 8.497 8.230 -0.448 0.091 0.595 34 F N 2.800 122.526 119.950 -0.373 0.000 2.659 34 F HA 0.295 4.858 4.527 -0.198 -0.155 0.342 34 F C -2.117 173.609 175.800 -0.123 0.000 1.168 34 F CA -0.960 56.913 58.000 -0.212 0.000 1.003 34 F CB 2.477 41.393 39.000 -0.141 0.000 1.267 34 F HN 0.113 8.363 8.300 -0.083 0.000 0.463 35 D N 8.581 128.819 120.400 -0.270 0.000 2.440 35 D HA 0.238 4.863 4.640 -0.026 0.000 0.252 35 D C -1.031 175.027 176.300 -0.404 0.000 1.180 35 D CA -0.979 52.947 54.000 -0.124 0.000 0.894 35 D CB 2.329 43.203 40.800 0.123 0.000 1.111 35 D HN 0.583 8.629 8.370 -0.347 0.115 0.544 36 D N 4.823 124.906 120.400 -0.528 0.000 2.395 36 D HA 0.031 3.530 4.640 -1.902 0.000 0.226 36 D C 0.049 175.935 176.300 -0.690 0.000 1.146 36 D CA -1.232 52.134 54.000 -1.055 0.000 0.830 36 D CB -0.967 39.332 40.800 -0.835 0.000 0.958 36 D HN 0.378 8.615 8.370 -0.222 0.000 0.501 37 T N -4.113 110.224 114.554 -0.362 0.000 3.031 37 T HA -0.054 4.176 4.350 -0.200 0.000 0.254 37 T C 0.727 175.344 174.700 -0.139 0.000 1.060 37 T CA 1.330 63.312 62.100 -0.197 0.000 1.135 37 T CB 0.783 69.595 68.868 -0.094 0.000 0.896 37 T HN -0.756 7.394 8.240 -0.287 -0.082 0.472 38 V N 3.377 123.227 119.914 -0.107 0.000 2.370 38 V HA 0.071 4.196 4.120 0.008 0.000 0.279 38 V C -1.154 175.023 176.094 0.140 0.000 1.029 38 V CA -0.861 61.446 62.300 0.012 0.000 0.870 38 V CB 0.100 31.945 31.823 0.038 0.000 0.984 38 V HN -0.649 7.639 8.190 -0.143 -0.184 0.451 39 R N 6.678 127.275 120.500 0.161 0.000 2.532 39 R HA 0.079 4.768 4.340 0.583 0.000 0.272 39 R C 1.086 177.503 176.300 0.195 0.000 1.032 39 R CA 0.150 56.425 56.100 0.291 0.000 1.089 39 R CB 0.667 31.089 30.300 0.203 0.000 1.098 39 R HN 0.388 8.712 8.270 0.090 0.000 0.526 40 G N 2.027 110.929 108.800 0.170 0.000 2.454 40 G HA2 -0.261 3.735 3.960 0.061 0.000 0.225 40 G HA3 -0.261 3.722 3.960 0.039 0.000 0.225 40 G C -0.597 174.326 174.900 0.038 0.000 1.138 40 G CA 0.398 45.540 45.100 0.070 0.000 0.667 40 G HN 0.485 8.904 8.290 0.215 0.000 0.512 41 V N -0.215 119.747 119.914 0.080 0.000 3.262 41 V HA 0.457 4.581 4.120 0.006 0.000 0.313 41 V C -2.309 173.817 176.094 0.054 0.000 1.070 41 V CA -3.241 59.085 62.300 0.045 0.000 1.049 41 V CB 0.147 31.986 31.823 0.028 0.000 1.157 41 V HN -0.773 7.399 8.190 0.135 0.099 0.454 42 P HA 0.096 4.458 4.420 -0.097 0.000 0.271 42 P C -0.166 177.270 177.300 0.227 0.000 1.233 42 P CA -0.112 63.009 63.100 0.035 0.000 0.764 42 P CB 0.342 32.081 31.700 0.065 0.000 0.825 43 W N 2.720 123.976 121.300 -0.075 0.000 2.381 43 W HA -0.029 4.704 4.660 -0.138 -0.156 0.301 43 W C 0.860 177.210 176.519 -0.282 0.000 1.205 43 W CA -0.578 56.618 57.345 -0.248 0.000 1.285 43 W CB -0.585 28.549 29.460 -0.544 0.000 1.133 43 W HN 0.023 8.114 8.180 -0.149 0.000 0.521 44 c N -0.293 118.284 118.600 -0.039 0.000 2.265 44 c HA 0.852 5.497 4.570 -0.255 -0.228 0.332 44 c C -1.409 172.679 174.090 -0.003 0.000 1.248 44 c CA -1.750 54.502 56.329 -0.129 0.000 1.727 44 c CB -1.334 41.097 42.510 -0.131 0.000 2.348 44 c HN -0.516 7.693 8.230 -0.035 0.000 0.519 45 F N 5.492 125.381 119.950 -0.103 0.000 2.645 45 F HA 0.725 5.252 4.527 -0.129 -0.078 0.310 45 F C -2.525 173.222 175.800 -0.089 0.000 1.102 45 F CA -2.904 55.048 58.000 -0.080 0.000 0.952 45 F CB 1.737 40.750 39.000 0.023 0.000 1.326 45 F HN 0.487 8.362 8.300 -0.707 0.000 0.456 46 Y N 0.444 120.866 120.300 0.203 0.000 2.511 46 Y HA 0.085 4.647 4.550 0.020 0.000 0.347 46 Y C -0.821 175.178 175.900 0.166 0.000 1.257 46 Y CA 0.943 59.109 58.100 0.110 0.000 1.469 46 Y CB -0.529 37.995 38.460 0.106 0.000 1.353 46 Y HN 0.587 9.055 8.280 0.482 0.101 0.617 47 P HA 0.078 4.700 4.420 0.160 -0.105 0.312 47 P C -1.466 175.955 177.300 0.201 0.000 1.307 47 P CA -0.536 62.669 63.100 0.174 0.000 0.738 47 P CB 1.037 32.796 31.700 0.098 0.000 1.422 48 N N -1.883 116.902 118.700 0.142 0.000 2.260 48 N HA 0.158 4.963 4.740 0.109 0.000 0.293 48 N C -1.002 174.552 175.510 0.074 0.000 1.058 48 N CA -1.329 51.787 53.050 0.110 0.000 0.824 48 N CB 2.281 40.834 38.487 0.109 0.000 1.551 48 N HN -0.163 8.373 8.380 0.119 -0.085 0.475 49 T N -0.030 114.558 114.554 0.057 0.000 2.743 49 T HA 0.363 4.898 4.350 0.043 -0.159 0.293 49 T C -0.565 174.157 174.700 0.036 0.000 0.945 49 T CA -0.305 61.819 62.100 0.041 0.000 1.030 49 T CB 0.222 69.109 68.868 0.031 0.000 0.912 49 T HN 0.114 8.387 8.240 0.055 0.000 0.483 50 I N 6.003 126.593 120.570 0.034 0.000 2.769 50 I HA 0.242 4.429 4.170 0.028 0.000 0.298 50 I C -2.129 174.004 176.117 0.027 0.000 1.128 50 I CA -0.454 60.865 61.300 0.031 0.000 1.031 50 I CB 4.036 42.056 38.000 0.035 0.000 1.235 50 I HN 0.133 8.364 8.210 0.035 0.000 0.423 51 D N 2.602 123.017 120.400 0.024 0.000 2.553 51 D HA 0.209 4.863 4.640 0.024 0.000 0.249 51 D C -1.340 174.976 176.300 0.027 0.000 1.062 51 D CA -1.390 52.623 54.000 0.023 0.000 1.085 51 D CB 2.733 43.543 40.800 0.016 0.000 1.350 51 D HN 0.028 8.412 8.370 0.024 0.000 0.575 52 V N -2.278 117.652 119.914 0.028 0.000 2.465 52 V HA 0.353 4.498 4.120 0.042 0.000 0.263 52 V C -2.567 173.544 176.094 0.027 0.000 0.981 52 V CA -3.361 58.962 62.300 0.038 0.000 0.838 52 V CB -0.095 31.759 31.823 0.053 0.000 1.068 52 V HN 0.288 8.493 8.190 0.023 0.000 0.458 53 P HA 0.387 4.797 4.420 -0.017 0.000 0.276 53 P C -1.915 175.350 177.300 -0.057 0.000 1.253 53 P CA -1.122 61.965 63.100 -0.022 0.000 0.766 53 P CB -0.497 31.185 31.700 -0.031 0.000 0.845 54 P HA 0.089 4.439 4.420 -0.118 0.000 0.275 54 P C -0.865 176.274 177.300 -0.268 0.000 1.270 54 P CA -0.379 62.644 63.100 -0.129 0.000 0.791 54 P CB 1.121 32.791 31.700 -0.051 0.000 1.089 55 E N -4.108 115.847 120.200 -0.409 0.000 2.267 55 E HA -0.049 4.154 4.350 -0.245 0.000 0.186 55 E C -0.359 176.047 176.600 -0.323 0.000 0.954 55 E CA 0.295 56.449 56.400 -0.410 0.000 1.414 55 E CB 1.189 30.549 29.700 -0.568 0.000 2.698 55 E HN 0.292 8.421 8.360 -0.385 0.000 0.927 56 E N -1.841 118.185 120.200 -0.290 0.000 2.145 56 E HA 0.170 4.524 4.350 0.006 0.000 0.199 56 E C -1.049 175.689 176.600 0.231 0.000 1.006 56 E CA 0.622 57.037 56.400 0.025 0.000 1.418 56 E CB 2.209 31.997 29.700 0.148 0.000 3.464 56 E HN -0.094 8.026 8.360 -0.401 0.000 1.000 57 E N -1.164 119.344 120.200 0.513 0.000 2.587 57 E HA 0.259 4.743 4.350 0.222 0.000 0.115 57 E C -1.174 175.659 176.600 0.389 0.000 1.219 57 E CA -0.632 56.021 56.400 0.422 0.000 0.816 57 E CB 2.113 32.001 29.700 0.314 0.000 2.119 57 E HN -0.406 8.273 8.360 0.532 0.000 0.503 58 C N -1.858 117.604 119.300 0.270 0.000 3.911 58 C HA 0.218 4.834 4.460 0.260 0.000 0.318 58 C C -0.761 174.295 174.990 0.109 0.000 1.643 58 C CA 0.374 59.511 59.018 0.199 0.000 1.845 58 C CB -0.347 27.451 27.740 0.097 0.000 2.981 58 C HN 0.275 8.595 8.230 0.151 0.000 0.656 59 E N -0.139 120.022 120.200 -0.065 0.000 2.335 59 E HA 0.167 4.463 4.350 -0.090 0.000 0.191 59 E C -0.961 175.435 176.600 -0.340 0.000 1.077 59 E CA -0.024 56.249 56.400 -0.211 0.000 1.010 59 E CB -0.002 29.532 29.700 -0.278 0.000 1.141 59 E HN 0.274 8.564 8.360 -0.117 0.000 0.452 60 F N 0.000 119.952 119.950 0.004 0.000 2.286 60 F HA 0.000 4.529 4.527 0.004 0.000 0.279 60 F CA 0.000 58.003 58.000 0.004 0.000 1.383 60 F CB 0.000 39.002 39.000 0.004 0.000 1.145 60 F HN 0.000 8.349 8.300 0.263 0.109 0.574