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_B 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 4.352 4.350 0.004 0.000 0.291 1 E C 0.000 176.603 176.600 0.004 0.000 1.382 1 E CA 0.000 56.403 56.400 0.004 0.000 0.976 1 E CB 0.000 29.703 29.700 0.004 0.000 0.812 2 A N 1.033 123.856 122.820 0.005 0.000 3.754 2 A HA 0.313 4.636 4.320 0.005 0.000 0.177 2 A C -1.323 176.264 177.584 0.006 0.000 1.197 2 A CA -0.279 51.761 52.037 0.005 0.000 1.373 2 A CB 1.189 20.192 19.000 0.005 0.000 1.583 2 A HN -0.022 8.131 8.150 0.005 0.000 0.668 3 Q N 0.198 120.002 119.800 0.006 0.000 2.314 3 Q HA 0.194 4.621 4.340 0.007 -0.082 0.258 3 Q C 0.377 176.382 176.000 0.008 0.000 0.954 3 Q CA 0.038 55.846 55.803 0.007 0.000 0.890 3 Q CB 0.371 29.113 28.738 0.007 0.000 1.210 3 Q HN 0.255 8.529 8.270 0.006 0.000 0.410 4 T N 1.226 115.786 114.554 0.009 0.000 2.565 4 T HA 0.292 4.649 4.350 0.011 0.000 0.266 4 T C -0.699 174.009 174.700 0.015 0.000 0.905 4 T CA -1.395 60.712 62.100 0.011 0.000 1.122 4 T CB 2.067 70.941 68.868 0.011 0.000 1.437 4 T HN -0.065 8.180 8.240 0.009 0.000 0.506 5 E N 0.343 120.554 120.200 0.018 0.000 2.665 5 E HA -0.219 4.146 4.350 0.025 0.000 0.272 5 E C -0.266 176.351 176.600 0.027 0.000 1.429 5 E CA 1.606 58.021 56.400 0.025 0.000 1.219 5 E CB -0.184 29.534 29.700 0.029 0.000 0.952 5 E HN 0.149 8.519 8.360 0.016 0.000 0.556 6 T N -2.485 112.092 114.554 0.040 0.000 2.671 6 T HA 0.530 4.897 4.350 0.027 0.000 0.300 6 T C 0.634 175.373 174.700 0.066 0.000 1.238 6 T CA -0.473 61.652 62.100 0.042 0.000 1.020 6 T CB 2.788 71.681 68.868 0.042 0.000 1.503 6 T HN -0.403 7.866 8.240 0.049 0.000 0.497 7 c N 0.151 118.786 118.600 0.058 0.000 2.522 7 c HA -0.054 4.603 4.570 0.029 -0.069 0.271 7 c C -0.298 173.987 174.090 0.325 0.000 1.425 7 c CA 0.839 57.208 56.329 0.067 0.000 1.751 7 c CB -1.463 41.002 42.510 -0.075 0.000 1.775 7 c HN 0.540 8.794 8.230 0.039 0.000 0.557 8 T N 1.990 116.674 114.554 0.216 0.000 4.098 8 T HA -0.034 4.462 4.350 0.242 0.000 0.291 8 T C -0.542 174.235 174.700 0.128 0.000 1.440 8 T CA 0.024 62.233 62.100 0.182 0.000 1.164 8 T CB -1.627 67.292 68.868 0.086 0.000 1.313 8 T HN -0.112 8.136 8.240 0.132 0.071 0.951 9 V N 4.636 124.663 119.914 0.189 0.000 3.170 9 V HA -0.018 4.150 4.120 0.079 0.000 0.309 9 V C -0.723 175.356 176.094 -0.025 0.000 1.071 9 V CA -1.379 60.981 62.300 0.099 0.000 1.063 9 V CB 2.065 33.996 31.823 0.180 0.000 1.123 9 V HN -0.569 7.813 8.190 0.404 0.050 0.464 10 A N 2.099 124.908 122.820 -0.018 0.000 2.550 10 A HA -0.127 4.163 4.320 -0.051 0.000 0.263 10 A C -1.280 176.241 177.584 -0.106 0.000 1.065 10 A CA 0.032 52.039 52.037 -0.050 0.000 0.786 10 A CB -1.298 17.687 19.000 -0.025 0.000 0.985 10 A HN 0.455 8.612 8.150 0.012 0.000 0.518 11 P HA -0.249 3.981 4.420 -0.315 0.000 0.217 11 P C 0.005 177.222 177.300 -0.139 0.000 1.158 11 P CA 2.292 65.276 63.100 -0.193 0.000 0.887 11 P CB 0.173 31.789 31.700 -0.140 0.000 0.792 12 R N -5.829 114.620 120.500 -0.084 0.000 2.148 12 R HA -0.136 4.168 4.340 -0.059 0.000 0.223 12 R C 1.147 177.422 176.300 -0.042 0.000 1.088 12 R CA 1.029 57.095 56.100 -0.057 0.000 0.985 12 R CB -0.721 29.556 30.300 -0.039 0.000 0.880 12 R HN 0.105 8.324 8.270 -0.075 0.006 0.451 13 E N -3.191 116.986 120.200 -0.038 0.000 2.474 13 E HA 0.002 4.348 4.350 -0.006 0.000 0.194 13 E C 0.090 176.694 176.600 0.007 0.000 1.041 13 E CA -0.148 56.245 56.400 -0.012 0.000 0.874 13 E CB 0.391 30.089 29.700 -0.003 0.000 0.914 13 E HN -0.618 7.577 8.360 -0.049 0.136 0.498 14 R N -0.583 119.898 120.500 -0.032 0.000 2.502 14 R HA -0.236 4.166 4.340 0.103 0.000 0.292 14 R C -0.614 175.748 176.300 0.103 0.000 0.998 14 R CA 0.464 56.567 56.100 0.006 0.000 1.056 14 R CB -0.179 29.956 30.300 -0.275 0.000 0.939 14 R HN -0.309 7.729 8.270 -0.082 0.183 0.411 15 Q N 5.399 125.335 119.800 0.227 0.000 2.402 15 Q HA -0.025 4.405 4.340 0.151 0.000 0.238 15 Q C -0.633 175.585 176.000 0.362 0.000 1.126 15 Q CA -1.095 54.857 55.803 0.249 0.000 0.904 15 Q CB -0.175 28.694 28.738 0.218 0.000 1.357 15 Q HN 0.507 8.950 8.270 0.287 0.000 0.491 16 N N 5.321 124.148 118.700 0.213 0.000 2.189 16 N HA -0.466 4.357 4.740 0.138 0.000 0.243 16 N C -0.616 175.011 175.510 0.195 0.000 1.235 16 N CA 2.189 55.337 53.050 0.162 0.000 0.843 16 N CB 0.565 39.105 38.487 0.088 0.000 1.089 16 N HN 0.086 8.550 8.380 0.140 0.000 0.454 17 c N 2.046 120.659 118.600 0.022 0.000 3.785 17 c HA 0.363 4.898 4.570 -0.057 0.000 0.312 17 c C -1.799 172.244 174.090 -0.078 0.000 1.566 17 c CA -1.936 54.295 56.329 -0.164 0.000 1.837 17 c CB 0.955 43.127 42.510 -0.563 0.000 2.826 17 c HN 0.605 8.844 8.230 0.015 0.000 0.667 18 G N -0.901 107.883 108.800 -0.026 0.000 2.586 18 G HA2 0.172 4.095 3.960 -0.062 0.000 0.105 18 G HA3 0.172 4.189 3.960 0.094 0.000 0.105 18 G C -2.469 172.461 174.900 0.050 0.000 1.129 18 G CA 0.445 45.554 45.100 0.014 0.000 1.127 18 G HN -0.959 7.509 8.290 -0.011 -0.185 0.532 19 F N -1.750 118.191 119.950 -0.015 0.000 2.497 19 F HA 0.564 5.050 4.527 -0.068 0.000 0.331 19 F C -1.179 174.535 175.800 -0.144 0.000 1.060 19 F CA -3.498 54.463 58.000 -0.065 0.000 0.989 19 F CB -0.097 38.870 39.000 -0.054 0.000 1.245 19 F HN -0.137 7.949 8.300 -0.358 0.000 0.486 20 P HA -0.062 3.989 4.420 -0.615 0.000 0.219 20 P C 0.420 177.214 177.300 -0.844 0.000 1.150 20 P CA 1.756 64.551 63.100 -0.509 0.000 0.814 20 P CB 0.086 31.557 31.700 -0.381 0.000 0.787 21 G N -3.188 105.527 108.800 -0.141 0.000 2.920 21 G HA2 -0.052 4.132 3.960 0.374 0.000 0.208 21 G HA3 -0.052 3.635 3.960 -0.455 0.000 0.208 21 G C 0.262 175.351 174.900 0.315 0.000 1.159 21 G CA -0.632 44.503 45.100 0.059 0.000 0.784 21 G HN -0.362 8.126 8.290 0.368 0.023 0.535 22 V N -1.630 117.818 119.914 -0.778 0.000 2.953 22 V HA -0.224 3.103 4.120 -1.322 0.000 0.304 22 V C -1.165 175.148 176.094 0.365 0.000 1.138 22 V CA 0.810 62.560 62.300 -0.917 0.000 1.266 22 V CB 0.144 31.372 31.823 -0.991 0.000 0.923 22 V HN -0.657 6.683 8.190 -1.088 0.197 0.505 23 T N -3.162 111.544 114.554 0.253 0.000 2.883 23 T HA 0.415 4.827 4.350 0.103 0.000 0.284 23 T C -0.834 173.693 174.700 -0.289 0.000 1.041 23 T CA -3.333 58.782 62.100 0.026 0.000 1.007 23 T CB 0.755 69.615 68.868 -0.015 0.000 1.220 23 T HN -0.402 7.914 8.240 0.126 0.000 0.552 24 P HA -0.219 3.959 4.420 -0.403 0.000 0.216 24 P C 1.455 178.643 177.300 -0.187 0.000 1.153 24 P CA 3.317 66.108 63.100 -0.516 0.000 0.858 24 P CB -0.250 31.128 31.700 -0.537 0.000 0.789 25 S N -1.887 113.726 115.700 -0.146 0.000 2.362 25 S HA -0.197 4.239 4.470 -0.057 0.000 0.221 25 S C 2.279 176.876 174.600 -0.004 0.000 1.032 25 S CA 3.332 61.497 58.200 -0.058 0.000 0.973 25 S CB -0.957 62.218 63.200 -0.042 0.000 0.849 25 S HN -0.155 8.042 8.310 -0.189 0.000 0.465 26 Q N 2.315 122.135 119.800 0.035 0.000 2.030 26 Q HA -0.294 4.116 4.340 0.118 0.000 0.204 26 Q C 2.532 178.575 176.000 0.071 0.000 0.986 26 Q CA 2.566 58.436 55.803 0.112 0.000 0.843 26 Q CB -0.581 28.306 28.738 0.249 0.000 0.904 26 Q HN -0.499 7.781 8.270 0.018 0.000 0.420 27 c N -0.769 117.851 118.600 0.033 0.000 2.442 27 c HA -0.308 4.245 4.570 -0.029 0.000 0.279 27 c C 2.234 176.313 174.090 -0.018 0.000 1.237 27 c CA 2.399 58.730 56.329 0.003 0.000 1.722 27 c CB -1.786 40.767 42.510 0.072 0.000 2.056 27 c HN 0.503 8.643 8.230 0.042 0.116 0.469 28 A N 0.653 123.462 122.820 -0.017 0.000 1.971 28 A HA -0.461 3.833 4.320 -0.043 0.000 0.222 28 A C 1.985 179.559 177.584 -0.016 0.000 1.182 28 A CA 3.160 55.180 52.037 -0.028 0.000 0.649 28 A CB -0.988 17.994 19.000 -0.030 0.000 0.818 28 A HN -0.154 7.989 8.150 -0.012 0.000 0.458 29 N N -2.700 116.002 118.700 0.004 0.000 2.132 29 N HA -0.266 4.481 4.740 0.012 0.000 0.191 29 N C 1.610 177.128 175.510 0.012 0.000 1.015 29 N CA 2.609 55.669 53.050 0.017 0.000 0.864 29 N CB -0.107 38.406 38.487 0.043 0.000 1.006 29 N HN -0.528 7.737 8.380 0.010 0.121 0.430 30 K N -3.204 117.196 120.400 -0.000 0.000 2.128 30 K HA 0.028 4.353 4.320 0.009 0.000 0.202 30 K C 0.530 177.110 176.600 -0.034 0.000 1.050 30 K CA 0.074 56.354 56.287 -0.012 0.000 0.966 30 K CB 0.975 33.457 32.500 -0.030 0.000 0.759 30 K HN 0.124 8.229 8.250 -0.004 0.142 0.454 31 G N 0.141 108.903 108.800 -0.063 0.000 2.798 31 G HA2 -0.309 3.628 3.960 -0.039 0.000 0.167 31 G HA3 -0.309 3.672 3.960 -0.056 -0.055 0.167 31 G C -1.525 173.293 174.900 -0.136 0.000 1.082 31 G CA -0.131 44.928 45.100 -0.069 0.000 0.905 31 G HN -0.057 8.134 8.290 -0.066 0.059 0.514 32 c N -1.882 116.606 118.600 -0.187 0.000 3.285 32 c HA 0.170 4.568 4.570 -0.286 0.000 0.320 32 c C -1.686 172.242 174.090 -0.269 0.000 1.411 32 c CA -1.488 54.658 56.329 -0.304 0.000 1.429 32 c CB 3.607 45.823 42.510 -0.490 0.000 1.812 32 c HN -0.518 7.627 8.230 -0.141 0.000 0.454 33 c N 0.869 119.201 118.600 -0.448 0.000 2.369 33 c HA 0.387 4.841 4.570 -0.193 0.000 0.358 33 c C -0.924 172.945 174.090 -0.369 0.000 1.274 33 c CA 0.076 56.158 56.329 -0.410 0.000 1.935 33 c CB 0.144 42.345 42.510 -0.515 0.000 2.431 33 c HN 0.295 8.159 8.230 -0.610 0.000 0.545 34 F N 3.928 123.789 119.950 -0.147 0.000 2.377 34 F HA 0.440 5.226 4.527 0.121 -0.187 0.328 34 F C -0.802 175.127 175.800 0.214 0.000 1.094 34 F CA -0.241 57.790 58.000 0.052 0.000 1.093 34 F CB 2.062 41.061 39.000 -0.003 0.000 1.214 34 F HN 0.265 8.641 8.300 0.126 0.000 0.518 35 D N 3.562 123.590 120.400 -0.620 0.000 2.914 35 D HA -0.013 4.528 4.640 -0.166 0.000 0.236 35 D C -1.727 174.146 176.300 -0.711 0.000 1.405 35 D CA 0.087 53.871 54.000 -0.359 0.000 0.900 35 D CB 0.676 41.507 40.800 0.052 0.000 1.518 35 D HN 0.004 7.504 8.370 -1.449 0.000 0.548 36 D N 1.035 120.766 120.400 -1.114 0.000 2.538 36 D HA -0.011 3.524 4.640 -1.840 0.000 0.234 36 D C 0.581 176.470 176.300 -0.685 0.000 1.191 36 D CA -0.323 52.776 54.000 -1.503 0.000 0.828 36 D CB -1.185 38.406 40.800 -2.015 0.000 0.981 36 D HN 0.132 7.963 8.370 -0.898 0.000 0.490 37 T N -2.780 111.570 114.554 -0.341 0.000 3.148 37 T HA -0.056 4.193 4.350 -0.168 0.000 0.253 37 T C 0.086 174.728 174.700 -0.096 0.000 1.134 37 T CA 0.802 62.798 62.100 -0.173 0.000 1.051 37 T CB 0.586 69.387 68.868 -0.112 0.000 0.959 37 T HN -0.121 8.101 8.240 -0.328 -0.179 0.525 38 V N 2.432 122.313 119.914 -0.055 0.000 2.623 38 V HA 0.074 4.204 4.120 0.017 0.000 0.304 38 V C -0.836 175.364 176.094 0.177 0.000 1.054 38 V CA -1.105 61.211 62.300 0.027 0.000 0.882 38 V CB 2.755 34.561 31.823 -0.028 0.000 1.002 38 V HN -0.675 7.387 8.190 -0.096 0.070 0.424 39 R N 6.226 126.821 120.500 0.158 0.000 2.571 39 R HA -0.040 4.505 4.340 0.343 0.000 0.259 39 R C 1.818 178.156 176.300 0.064 0.000 1.226 39 R CA -0.155 56.056 56.100 0.185 0.000 1.157 39 R CB 0.291 30.675 30.300 0.139 0.000 1.220 39 R HN 0.289 8.616 8.270 0.096 0.000 0.605 40 G N -1.942 106.865 108.800 0.011 0.000 2.530 40 G HA2 -0.357 3.593 3.960 -0.017 0.000 0.247 40 G HA3 -0.357 3.580 3.960 -0.040 0.000 0.247 40 G C -0.757 174.104 174.900 -0.064 0.000 1.067 40 G CA 1.493 46.575 45.100 -0.030 0.000 0.650 40 G HN 0.401 8.701 8.290 0.016 0.000 0.531 41 V N -1.093 118.785 119.914 -0.060 0.000 2.834 41 V HA 0.477 4.540 4.120 -0.094 0.000 0.313 41 V C -2.551 173.447 176.094 -0.161 0.000 1.060 41 V CA -3.710 58.534 62.300 -0.094 0.000 0.989 41 V CB 0.836 32.604 31.823 -0.092 0.000 1.041 41 V HN -0.418 7.597 8.190 -0.014 0.166 0.459 42 P HA 0.097 4.303 4.420 -0.356 0.000 0.271 42 P C -0.455 176.781 177.300 -0.106 0.000 1.216 42 P CA -0.511 62.464 63.100 -0.208 0.000 0.771 42 P CB 0.816 32.454 31.700 -0.102 0.000 0.864 43 W N 0.508 121.662 121.300 -0.244 0.000 2.476 43 W HA 0.041 4.570 4.660 -0.503 -0.170 0.281 43 W C 0.504 176.855 176.519 -0.280 0.000 1.230 43 W CA -1.050 56.018 57.345 -0.461 0.000 1.287 43 W CB -0.223 28.837 29.460 -0.666 0.000 1.108 43 W HN -0.060 7.889 8.180 -0.385 0.000 0.567 44 c N -0.355 118.286 118.600 0.067 0.000 2.265 44 c HA 0.099 4.731 4.570 0.104 0.000 0.332 44 c C -1.729 172.432 174.090 0.118 0.000 1.248 44 c CA -0.522 55.846 56.329 0.065 0.000 1.727 44 c CB -2.096 40.363 42.510 -0.085 0.000 2.348 44 c HN -0.310 7.893 8.230 -0.044 0.000 0.519 45 F N 5.287 125.139 119.950 -0.164 0.000 2.715 45 F HA 0.692 5.310 4.527 -0.164 -0.189 0.318 45 F C -2.908 172.773 175.800 -0.198 0.000 1.141 45 F CA -3.770 54.144 58.000 -0.144 0.000 0.950 45 F CB 1.677 40.654 39.000 -0.038 0.000 1.374 45 F HN 0.185 8.392 8.300 -0.154 0.000 0.477 46 Y N -0.707 119.577 120.300 -0.026 0.000 2.316 46 Y HA 0.276 4.703 4.550 -0.204 0.000 0.331 46 Y C -1.297 174.509 175.900 -0.157 0.000 1.083 46 Y CA -0.876 57.149 58.100 -0.124 0.000 1.206 46 Y CB -0.086 38.369 38.460 -0.007 0.000 1.195 46 Y HN -0.329 8.216 8.280 0.442 0.000 0.497 47 P HA 0.135 4.544 4.420 -0.019 0.000 0.287 47 P C -1.631 175.696 177.300 0.045 0.000 1.296 47 P CA -1.698 61.356 63.100 -0.076 0.000 0.811 47 P CB 1.891 33.486 31.700 -0.176 0.000 1.211 48 N N -2.012 116.720 118.700 0.053 0.000 2.751 48 N HA 0.144 4.905 4.740 0.036 0.000 0.234 48 N C -2.011 173.519 175.510 0.034 0.000 1.403 48 N CA -0.723 52.355 53.050 0.046 0.000 0.747 48 N CB 1.614 40.136 38.487 0.058 0.000 1.326 48 N HN 0.329 8.684 8.380 0.059 0.061 0.532 49 T N 0.912 115.477 114.554 0.019 0.000 2.812 49 T HA 0.354 4.950 4.350 0.019 -0.234 0.282 49 T C -1.452 173.255 174.700 0.010 0.000 0.990 49 T CA -0.428 61.681 62.100 0.015 0.000 0.960 49 T CB 1.598 70.472 68.868 0.009 0.000 0.948 49 T HN -0.229 8.019 8.240 0.012 0.000 0.438 50 I N 5.335 125.911 120.570 0.011 0.000 2.466 50 I HA 0.179 4.353 4.170 0.007 0.000 0.289 50 I C -1.879 174.242 176.117 0.007 0.000 1.026 50 I CA -1.030 60.275 61.300 0.008 0.000 1.078 50 I CB 2.653 40.659 38.000 0.009 0.000 1.249 50 I HN 0.610 8.827 8.210 0.013 0.000 0.429 51 D N 4.879 125.283 120.400 0.006 0.000 2.671 51 D HA 0.215 5.191 4.640 0.006 -0.333 0.273 51 D C -1.501 174.802 176.300 0.005 0.000 1.264 51 D CA -1.218 52.785 54.000 0.005 0.000 0.788 51 D CB 2.152 42.956 40.800 0.005 0.000 1.324 51 D HN -0.017 8.356 8.370 0.005 0.000 0.424 52 V N -2.717 117.200 119.914 0.005 0.000 3.661 52 V HA 0.249 4.371 4.120 0.004 0.000 0.271 52 V C -0.656 175.441 176.094 0.004 0.000 1.315 52 V CA -0.362 61.940 62.300 0.004 0.000 1.072 52 V CB -1.034 30.791 31.823 0.004 0.000 0.830 52 V HN 0.418 8.611 8.190 0.005 0.000 0.443 53 P HA 0.230 4.653 4.420 0.005 0.000 0.296 53 P C -1.829 175.474 177.300 0.005 0.000 1.295 53 P CA -1.289 61.814 63.100 0.005 0.000 0.754 53 P CB -1.325 30.379 31.700 0.006 0.000 1.311 54 P HA 0.105 4.528 4.420 0.005 0.000 0.274 54 P C -0.770 176.533 177.300 0.004 0.000 1.260 54 P CA -0.300 62.803 63.100 0.006 0.000 0.793 54 P CB 0.473 32.178 31.700 0.008 0.000 1.048 55 E N -2.103 118.099 120.200 0.003 0.000 2.651 55 E HA 0.052 4.402 4.350 -0.001 0.000 0.213 55 E C -1.127 175.473 176.600 0.001 0.000 1.028 55 E CA -0.445 55.956 56.400 0.000 0.000 1.183 55 E CB 0.172 29.871 29.700 -0.001 0.000 1.188 55 E HN 0.198 8.560 8.360 0.004 0.000 0.444 56 E N -0.351 119.852 120.200 0.005 0.000 2.481 56 E HA 0.013 4.364 4.350 0.002 0.000 0.301 56 E C -1.670 174.940 176.600 0.017 0.000 0.948 56 E CA 0.188 56.593 56.400 0.008 0.000 0.804 56 E CB 1.881 31.589 29.700 0.012 0.000 1.265 56 E HN -0.341 7.947 8.360 0.006 0.076 0.406 57 E N 3.267 123.478 120.200 0.018 0.000 4.498 57 E HA 0.537 4.909 4.350 0.037 0.000 0.200 57 E C -1.153 175.483 176.600 0.060 0.000 1.108 57 E CA -0.671 55.748 56.400 0.032 0.000 0.970 57 E CB 1.670 31.381 29.700 0.020 0.000 2.109 57 E HN 0.378 8.742 8.360 0.007 0.000 0.453 58 C N -0.296 119.037 119.300 0.054 0.000 3.247 58 C HA 0.270 4.761 4.460 0.053 0.000 0.375 58 C C -1.870 173.123 174.990 0.005 0.000 1.102 58 C CA -0.309 58.769 59.018 0.101 0.000 1.227 58 C CB 2.798 30.712 27.740 0.289 0.000 1.586 58 C HN 0.298 8.547 8.230 0.032 0.000 0.544 59 E N 0.770 120.843 120.200 -0.213 0.000 3.284 59 E HA 0.212 4.535 4.350 -0.045 0.000 0.277 59 E C -1.565 174.824 176.600 -0.352 0.000 1.218 59 E CA -0.050 56.231 56.400 -0.198 0.000 0.925 59 E CB 1.073 30.663 29.700 -0.183 0.000 1.409 59 E HN 0.271 8.303 8.360 -0.547 0.000 0.388 60 F N 0.000 119.947 119.950 -0.005 0.000 2.286 60 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 60 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 60 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 60 F HN 0.000 8.474 8.300 0.289 0.000 0.574