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 1je9_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEcHNQQSSQ APTTKTcSGE TNcYKKWWSD HRGTIIERGc GcPKVKPGVN DATA SEQUENCE LNccRTDRcN N 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 L HA 0.000 4.315 4.340 -0.042 0.000 0.249 1 L C 0.000 176.831 176.870 -0.064 0.000 1.165 1 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 1 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 2 E N 3.999 124.150 120.200 -0.081 0.000 1.932 2 E HA 0.462 4.994 4.350 -0.099 -0.241 0.259 2 E C -0.662 175.826 176.600 -0.186 0.000 1.099 2 E CA -0.376 55.955 56.400 -0.115 0.000 0.970 2 E CB -0.081 29.554 29.700 -0.109 0.000 1.143 2 E HN -0.078 8.418 8.360 -0.073 -0.180 0.441 3 c N 2.806 121.303 118.600 -0.171 0.000 2.517 3 c HA 0.050 4.478 4.570 -0.237 0.000 0.357 3 c C -0.653 173.278 174.090 -0.265 0.000 1.485 3 c CA 0.032 56.239 56.329 -0.204 0.000 2.148 3 c CB 2.165 44.599 42.510 -0.127 0.000 2.019 3 c HN -0.109 8.046 8.230 -0.125 0.000 0.576 4 H N -0.765 118.276 119.070 -0.049 0.000 2.533 4 H HA 0.377 5.066 4.556 -0.032 -0.151 0.343 4 H C -0.990 174.311 175.328 -0.045 0.000 1.160 4 H CA -0.636 55.389 56.048 -0.039 0.000 1.218 4 H CB 2.500 32.244 29.762 -0.030 0.000 1.566 4 H HN -0.186 8.308 8.280 -0.029 -0.231 0.522 5 N N -1.148 117.629 118.700 0.128 0.000 2.604 5 N HA 0.060 4.829 4.740 0.049 0.000 0.284 5 N C -1.670 173.872 175.510 0.053 0.000 1.716 5 N CA -0.272 52.814 53.050 0.060 0.000 0.859 5 N CB 1.145 39.650 38.487 0.029 0.000 1.403 5 N HN -0.134 8.352 8.380 0.177 0.000 0.501 6 Q N -1.434 118.391 119.800 0.042 0.000 2.357 6 Q HA 0.244 4.596 4.340 0.019 0.000 0.266 6 Q C -1.029 174.969 176.000 -0.002 0.000 1.021 6 Q CA -1.445 54.364 55.803 0.010 0.000 0.784 6 Q CB 0.250 28.974 28.738 -0.023 0.000 1.243 6 Q HN -0.315 7.984 8.270 0.048 0.000 0.465 7 Q N 3.923 123.730 119.800 0.012 0.000 2.306 7 Q HA 0.329 4.882 4.340 0.007 -0.209 0.241 7 Q C 0.494 176.479 176.000 -0.025 0.000 0.948 7 Q CA -0.780 55.028 55.803 0.008 0.000 0.886 7 Q CB 1.272 30.035 28.738 0.042 0.000 1.227 7 Q HN 0.189 8.472 8.270 0.022 0.000 0.457 8 S N 3.768 119.434 115.700 -0.056 0.000 3.443 8 S HA -0.351 4.055 4.470 -0.107 0.000 0.635 8 S C -0.233 174.318 174.600 -0.081 0.000 2.555 8 S CA 1.235 59.390 58.200 -0.074 0.000 2.778 8 S CB -0.381 62.795 63.200 -0.041 0.000 0.331 8 S HN -0.022 8.245 8.310 -0.071 0.000 1.765 9 S N 1.877 117.533 115.700 -0.074 0.000 2.618 9 S HA 0.078 4.492 4.470 -0.094 0.000 0.242 9 S C 0.275 174.840 174.600 -0.059 0.000 0.972 9 S CA -0.057 58.097 58.200 -0.077 0.000 1.004 9 S CB -0.493 62.662 63.200 -0.076 0.000 0.778 9 S HN 0.130 8.401 8.310 -0.065 0.000 0.459 10 Q N 1.618 121.389 119.800 -0.048 0.000 2.544 10 Q HA -0.058 4.263 4.340 -0.030 0.000 0.194 10 Q C -0.555 175.421 176.000 -0.040 0.000 1.104 10 Q CA -0.010 55.772 55.803 -0.034 0.000 1.131 10 Q CB 0.822 29.548 28.738 -0.021 0.000 1.210 10 Q HN -0.772 7.369 8.270 -0.048 0.100 0.639 11 A N 0.953 123.756 122.820 -0.027 0.000 2.505 11 A HA -0.043 4.258 4.320 -0.032 0.000 0.271 11 A C -1.771 175.796 177.584 -0.028 0.000 1.112 11 A CA -1.100 50.922 52.037 -0.026 0.000 0.781 11 A CB -1.130 17.862 19.000 -0.014 0.000 1.059 11 A HN 0.208 8.346 8.150 -0.020 0.000 0.508 12 P HA -0.192 4.347 4.420 -0.088 -0.171 0.272 12 P C -1.455 175.852 177.300 0.011 0.000 1.225 12 P CA 0.490 63.554 63.100 -0.059 0.000 0.800 12 P CB 0.565 32.204 31.700 -0.103 0.000 0.894 13 T N -2.584 112.017 114.554 0.079 0.000 2.802 13 T HA 0.288 4.683 4.350 0.075 0.000 0.311 13 T C -2.323 172.491 174.700 0.190 0.000 1.405 13 T CA -0.998 61.165 62.100 0.105 0.000 1.016 13 T CB 0.804 69.708 68.868 0.060 0.000 1.352 13 T HN 0.108 8.405 8.240 0.096 0.000 0.498 14 T N 0.436 115.037 114.554 0.079 0.000 2.909 14 T HA 0.891 5.385 4.350 -0.033 -0.164 0.299 14 T C -1.463 173.225 174.700 -0.021 0.000 1.073 14 T CA -1.595 60.503 62.100 -0.003 0.000 0.999 14 T CB 2.780 71.621 68.868 -0.045 0.000 1.098 14 T HN 0.105 8.375 8.240 0.051 0.000 0.477 15 K N 0.516 120.885 120.400 -0.052 0.000 2.579 15 K HA 0.244 4.546 4.320 -0.029 0.000 0.284 15 K C -2.515 174.053 176.600 -0.052 0.000 0.990 15 K CA -0.770 55.494 56.287 -0.038 0.000 0.880 15 K CB 3.459 35.947 32.500 -0.021 0.000 1.488 15 K HN 0.206 8.402 8.250 -0.091 0.000 0.425 16 T N 1.626 116.157 114.554 -0.038 0.000 2.855 16 T HA 0.731 5.316 4.350 -0.050 -0.265 0.281 16 T C -0.089 174.592 174.700 -0.031 0.000 1.007 16 T CA -1.527 60.550 62.100 -0.039 0.000 1.009 16 T CB 0.689 69.539 68.868 -0.031 0.000 0.983 16 T HN 0.001 8.224 8.240 -0.029 0.000 0.455 17 c N 4.970 123.551 118.600 -0.033 0.000 2.391 17 c HA 0.329 4.886 4.570 -0.021 0.000 0.339 17 c C 0.491 174.571 174.090 -0.017 0.000 1.205 17 c CA -1.179 55.135 56.329 -0.025 0.000 1.937 17 c CB 1.840 44.331 42.510 -0.032 0.000 2.341 17 c HN -0.040 8.167 8.230 -0.038 0.000 0.516 18 S N 4.602 120.295 115.700 -0.011 0.000 2.252 18 S HA 0.158 4.623 4.470 -0.008 0.000 0.180 18 S C -0.255 174.344 174.600 -0.003 0.000 1.534 18 S CA -0.074 58.122 58.200 -0.006 0.000 1.141 18 S CB -0.999 62.199 63.200 -0.005 0.000 1.122 18 S HN 0.451 8.755 8.310 -0.009 0.000 0.475 19 G N 4.036 112.834 108.800 -0.002 0.000 3.957 19 G HA2 -0.245 3.717 3.960 0.003 0.000 0.131 19 G HA3 -0.245 3.718 3.960 0.005 0.000 0.131 19 G C -1.186 173.717 174.900 0.004 0.000 2.236 19 G CA 0.665 45.767 45.100 0.002 0.000 1.096 19 G HN 0.057 8.343 8.290 -0.005 0.000 0.322 20 E N 1.734 121.937 120.200 0.005 0.000 2.437 20 E HA 0.049 4.409 4.350 0.015 0.000 0.263 20 E C -0.535 176.066 176.600 0.001 0.000 1.030 20 E CA 0.385 56.790 56.400 0.008 0.000 0.934 20 E CB 0.782 30.488 29.700 0.010 0.000 0.943 20 E HN -0.025 8.337 8.360 0.004 0.000 0.444 21 T N 1.490 116.048 114.554 0.007 0.000 3.034 21 T HA -0.012 4.336 4.350 -0.003 0.000 0.248 21 T C -0.870 173.832 174.700 0.004 0.000 1.040 21 T CA 0.770 62.872 62.100 0.003 0.000 1.107 21 T CB 0.555 69.428 68.868 0.007 0.000 0.932 21 T HN 0.108 8.357 8.240 0.015 0.000 0.474 22 N N -0.310 118.399 118.700 0.016 0.000 2.319 22 N HA 0.146 4.948 4.740 0.015 -0.053 0.305 22 N C -1.590 173.932 175.510 0.021 0.000 1.103 22 N CA -1.345 51.720 53.050 0.025 0.000 0.815 22 N CB 2.404 40.918 38.487 0.045 0.000 1.288 22 N HN -0.673 7.721 8.380 0.023 0.000 0.493 23 c N -1.742 116.861 118.600 0.005 0.000 2.768 23 c HA 0.663 5.313 4.570 -0.132 -0.159 0.411 23 c C -1.253 172.863 174.090 0.044 0.000 1.793 23 c CA -0.580 55.705 56.329 -0.073 0.000 1.747 23 c CB 3.350 45.786 42.510 -0.122 0.000 2.128 23 c HN 0.565 8.804 8.230 0.015 0.000 0.472 24 Y N -5.116 115.228 120.300 0.072 0.000 2.764 24 Y HA 0.583 5.321 4.550 0.095 -0.130 0.331 24 Y C -2.704 173.278 175.900 0.136 0.000 1.280 24 Y CA -2.491 55.665 58.100 0.093 0.000 1.065 24 Y CB 2.203 40.704 38.460 0.070 0.000 1.319 24 Y HN -0.046 7.965 8.280 -0.448 0.000 0.453 25 K N 0.666 121.409 120.400 0.572 0.000 2.616 25 K HA 0.434 5.226 4.320 0.507 -0.167 0.255 25 K C -1.808 175.113 176.600 0.536 0.000 0.995 25 K CA -0.308 56.302 56.287 0.538 0.000 0.860 25 K CB 3.603 36.376 32.500 0.454 0.000 1.264 25 K HN 0.091 8.648 8.250 0.511 0.000 0.451 26 K N 4.857 125.528 120.400 0.451 0.000 2.208 26 K HA 0.705 5.005 4.320 -0.204 -0.103 0.247 26 K C -1.686 175.157 176.600 0.405 0.000 0.953 26 K CA -1.798 54.613 56.287 0.206 0.000 0.837 26 K CB 2.608 35.208 32.500 0.166 0.000 1.131 26 K HN 0.703 9.241 8.250 0.480 0.000 0.431 27 W N -2.975 118.406 121.300 0.135 0.000 3.005 27 W HA 0.826 5.258 4.660 -0.649 -0.161 0.343 27 W C -2.957 173.663 176.519 0.168 0.000 1.243 27 W CA -0.511 56.746 57.345 -0.146 0.000 1.186 27 W CB 3.124 32.464 29.460 -0.200 0.000 1.453 27 W HN 0.800 8.636 8.180 -0.382 0.115 0.575 28 W N -4.895 116.528 121.300 0.205 0.000 2.895 28 W HA 0.448 5.140 4.660 0.053 0.000 0.377 28 W C -2.698 173.880 176.519 0.099 0.000 1.191 28 W CA -0.581 56.812 57.345 0.081 0.000 1.179 28 W CB 1.247 30.701 29.460 -0.011 0.000 1.469 28 W HN 0.412 8.257 8.180 -0.557 0.000 0.577 29 S N 2.248 118.137 115.700 0.314 0.000 2.542 29 S HA 0.554 5.269 4.470 0.090 -0.191 0.245 29 S C -0.973 173.734 174.600 0.178 0.000 1.325 29 S CA -0.958 57.344 58.200 0.170 0.000 1.176 29 S CB 0.879 64.151 63.200 0.120 0.000 1.045 29 S HN 0.367 8.895 8.310 0.365 0.000 0.481 30 D N 4.600 125.109 120.400 0.182 0.000 2.466 30 D HA 0.167 4.808 4.640 0.003 0.000 0.262 30 D C 1.197 177.460 176.300 -0.061 0.000 1.177 30 D CA -1.199 52.800 54.000 -0.002 0.000 1.035 30 D CB 0.483 41.217 40.800 -0.110 0.000 1.105 30 D HN -0.012 8.482 8.370 0.207 0.000 0.551 31 H N -2.139 116.989 119.070 0.097 0.000 2.422 31 H HA -0.278 4.313 4.556 0.058 0.000 0.298 31 H C 1.077 176.442 175.328 0.062 0.000 1.098 31 H CA 1.990 58.078 56.048 0.066 0.000 1.315 31 H CB -0.233 29.559 29.762 0.050 0.000 1.382 31 H HN 0.175 8.077 8.280 -0.631 0.000 0.523 32 R N 0.092 120.697 120.500 0.175 0.000 2.148 32 R HA -0.196 4.281 4.340 0.229 0.000 0.223 32 R C 0.622 176.970 176.300 0.080 0.000 1.088 32 R CA 1.149 57.358 56.100 0.180 0.000 0.985 32 R CB 0.649 31.041 30.300 0.154 0.000 0.880 32 R HN -0.066 8.129 8.270 -0.210 -0.052 0.451 33 G N -2.933 105.893 108.800 0.043 0.000 2.350 33 G HA2 -0.104 3.873 3.960 0.028 0.000 0.085 33 G HA3 -0.104 3.861 3.960 0.008 0.000 0.085 33 G C -2.688 172.205 174.900 -0.011 0.000 1.159 33 G CA -0.233 44.877 45.100 0.018 0.000 1.146 33 G HN 0.117 8.557 8.290 0.025 -0.136 0.449 34 T N 3.178 117.692 114.554 -0.066 0.000 2.841 34 T HA 0.727 5.189 4.350 -0.156 -0.206 0.283 34 T C -0.954 173.577 174.700 -0.282 0.000 1.000 34 T CA -0.842 61.167 62.100 -0.153 0.000 0.977 34 T CB 2.095 70.898 68.868 -0.108 0.000 0.979 34 T HN -0.137 8.067 8.240 -0.060 0.000 0.446 35 I N 4.830 125.032 120.570 -0.612 0.000 2.785 35 I HA 0.409 4.341 4.170 -0.396 0.000 0.302 35 I C -2.097 173.492 176.117 -0.881 0.000 1.069 35 I CA -1.356 59.510 61.300 -0.725 0.000 1.045 35 I CB 4.189 41.750 38.000 -0.731 0.000 1.236 35 I HN 0.316 8.021 8.210 -0.842 0.000 0.429 36 I N -1.405 118.872 120.570 -0.489 0.000 2.607 36 I HA 0.951 5.186 4.170 -0.239 -0.208 0.290 36 I C -2.057 174.024 176.117 -0.061 0.000 1.129 36 I CA -1.930 59.233 61.300 -0.229 0.000 1.042 36 I CB 3.730 41.670 38.000 -0.100 0.000 1.242 36 I HN 0.128 8.132 8.210 -0.343 0.000 0.421 37 E N 4.777 125.043 120.200 0.109 0.000 2.320 37 E HA 0.554 4.986 4.350 0.137 0.000 0.264 37 E C -1.873 174.900 176.600 0.288 0.000 0.923 37 E CA -2.396 54.129 56.400 0.208 0.000 0.796 37 E CB 3.152 33.038 29.700 0.311 0.000 1.262 37 E HN 0.769 9.124 8.360 0.171 0.108 0.428 38 R N -1.994 118.649 120.500 0.238 0.000 2.987 38 R HA 0.320 4.814 4.340 0.256 0.000 0.248 38 R C -0.769 175.498 176.300 -0.054 0.000 1.264 38 R CA -1.403 54.775 56.100 0.130 0.000 1.026 38 R CB 3.587 33.904 30.300 0.029 0.000 1.286 38 R HN 0.198 8.581 8.270 0.188 0.000 0.483 39 G N -2.654 105.732 108.800 -0.690 0.000 2.358 39 G HA2 -0.074 3.732 3.960 -0.256 0.000 0.301 39 G HA3 -0.074 3.667 3.960 -0.364 0.000 0.301 39 G C -3.065 171.312 174.900 -0.872 0.000 1.539 39 G CA -0.089 44.619 45.100 -0.653 0.000 0.893 39 G HN -0.370 7.467 8.290 -0.755 0.000 0.636 40 c N 2.374 120.786 118.600 -0.313 0.000 2.322 40 c HA 0.169 4.606 4.570 -0.221 0.000 0.343 40 c C 0.338 174.428 174.090 -0.001 0.000 1.190 40 c CA 0.020 56.250 56.329 -0.166 0.000 1.704 40 c CB -2.456 40.009 42.510 -0.075 0.000 2.293 40 c HN 0.435 8.567 8.230 -0.164 0.000 0.523 41 G N 5.122 113.970 108.800 0.079 0.000 2.356 41 G HA2 -0.068 3.969 3.960 0.128 0.000 0.266 41 G HA3 -0.068 4.048 3.960 0.261 0.000 0.266 41 G C -3.754 171.358 174.900 0.353 0.000 1.312 41 G CA 0.038 45.271 45.100 0.221 0.000 0.922 41 G HN -0.447 7.838 8.290 -0.009 0.000 0.480 42 c N 2.986 121.731 118.600 0.241 0.000 2.996 42 c HA 0.565 5.256 4.570 0.201 0.000 0.221 42 c C -1.988 172.105 174.090 0.005 0.000 1.122 42 c CA -2.411 54.002 56.329 0.140 0.000 1.040 42 c CB -1.243 41.328 42.510 0.101 0.000 1.804 42 c HN 0.097 8.431 8.230 0.174 0.000 0.659 43 P HA 0.311 4.693 4.420 -0.064 0.000 0.307 43 P C -1.319 175.889 177.300 -0.153 0.000 1.306 43 P CA -0.393 62.634 63.100 -0.122 0.000 0.742 43 P CB 0.967 32.571 31.700 -0.160 0.000 1.349 44 K N -2.533 117.786 120.400 -0.134 0.000 2.263 44 K HA 0.237 4.473 4.320 -0.140 0.000 0.249 44 K C -1.006 175.512 176.600 -0.138 0.000 1.076 44 K CA -0.923 55.288 56.287 -0.127 0.000 0.884 44 K CB 2.178 34.625 32.500 -0.087 0.000 1.394 44 K HN -0.047 8.133 8.250 -0.116 0.000 0.476 45 V N -3.094 116.744 119.914 -0.127 0.000 3.242 45 V HA 0.280 4.324 4.120 -0.126 0.000 0.298 45 V C -1.416 174.611 176.094 -0.112 0.000 1.352 45 V CA -1.267 60.954 62.300 -0.131 0.000 1.052 45 V CB 1.323 33.051 31.823 -0.158 0.000 1.101 45 V HN -0.038 8.083 8.190 -0.115 0.000 0.446 46 K N 2.140 122.472 120.400 -0.113 0.000 2.270 46 K HA 0.287 4.559 4.320 -0.081 0.000 0.276 46 K C -1.304 175.239 176.600 -0.096 0.000 1.023 46 K CA -2.108 54.122 56.287 -0.095 0.000 0.955 46 K CB -0.300 32.146 32.500 -0.091 0.000 0.975 46 K HN 0.153 8.328 8.250 -0.125 0.000 0.471 47 P HA -0.179 4.201 4.420 -0.067 0.000 0.259 47 P C 0.168 177.426 177.300 -0.070 0.000 1.155 47 P CA 1.246 64.307 63.100 -0.066 0.000 0.759 47 P CB -0.224 31.447 31.700 -0.049 0.000 0.753 48 G N 1.648 110.407 108.800 -0.067 0.000 2.797 48 G HA2 -0.230 3.711 3.960 -0.032 0.000 0.195 48 G HA3 -0.230 3.686 3.960 -0.073 0.000 0.195 48 G C -1.298 173.569 174.900 -0.055 0.000 1.026 48 G CA -0.307 44.758 45.100 -0.058 0.000 0.759 48 G HN 0.268 8.518 8.290 -0.067 0.000 0.475 49 V N 2.205 122.062 119.914 -0.096 0.000 2.459 49 V HA 0.067 4.208 4.120 0.035 0.000 0.295 49 V C -1.478 174.531 176.094 -0.142 0.000 1.029 49 V CA -0.852 61.402 62.300 -0.077 0.000 0.874 49 V CB 1.298 33.019 31.823 -0.170 0.000 0.985 49 V HN -0.581 7.540 8.190 -0.114 0.000 0.438 50 N N 6.449 125.004 118.700 -0.241 0.000 2.509 50 N HA 0.212 4.727 4.740 -0.376 0.000 0.287 50 N C -1.811 173.286 175.510 -0.688 0.000 1.121 50 N CA -0.367 52.352 53.050 -0.552 0.000 0.977 50 N CB 1.372 39.301 38.487 -0.929 0.000 1.167 50 N HN 0.230 8.527 8.380 -0.139 0.000 0.476 51 L N 0.654 121.512 121.223 -0.608 0.000 2.612 51 L HA 0.335 4.562 4.340 -0.497 -0.185 0.256 51 L C -1.936 174.781 176.870 -0.254 0.000 0.949 51 L CA -0.099 54.486 54.840 -0.426 0.000 0.867 51 L CB 4.214 46.115 42.059 -0.262 0.000 1.417 51 L HN 0.158 8.090 8.230 -0.497 0.000 0.414 52 N N 1.130 119.798 118.700 -0.054 0.000 2.493 52 N HA 0.144 4.898 4.740 0.025 0.000 0.279 52 N C -1.662 173.953 175.510 0.175 0.000 1.082 52 N CA -0.557 52.539 53.050 0.076 0.000 0.963 52 N CB 2.599 41.186 38.487 0.165 0.000 1.627 52 N HN -0.108 8.288 8.380 0.026 0.000 0.499 53 c N 0.837 119.521 118.600 0.140 0.000 2.520 53 c HA 0.648 5.509 4.570 0.261 -0.135 0.376 53 c C 0.301 174.470 174.090 0.131 0.000 1.268 53 c CA -0.374 56.059 56.329 0.173 0.000 2.414 53 c CB -0.437 42.154 42.510 0.135 0.000 2.521 53 c HN 0.462 8.745 8.230 0.089 0.000 0.618 54 c N -0.835 117.834 118.600 0.114 0.000 3.307 54 c HA 0.292 4.904 4.570 0.071 0.000 0.333 54 c C -1.747 172.375 174.090 0.053 0.000 1.291 54 c CA -1.191 55.186 56.329 0.079 0.000 1.273 54 c CB 3.106 45.666 42.510 0.084 0.000 1.580 54 c HN 0.954 9.154 8.230 0.123 0.104 0.481 55 R N -0.446 120.077 120.500 0.038 0.000 2.865 55 R HA 0.241 4.592 4.340 0.018 0.000 0.370 55 R C -1.270 175.038 176.300 0.013 0.000 1.168 55 R CA -1.105 55.009 56.100 0.022 0.000 1.058 55 R CB -0.361 29.952 30.300 0.022 0.000 1.419 55 R HN 0.286 8.580 8.270 0.040 0.000 0.580 56 T N 1.144 115.706 114.554 0.012 0.000 2.907 56 T HA 0.175 4.525 4.350 -0.000 0.000 0.292 56 T C -1.347 173.346 174.700 -0.011 0.000 1.043 56 T CA -0.825 61.277 62.100 0.004 0.000 1.003 56 T CB 2.623 71.500 68.868 0.014 0.000 1.084 56 T HN -0.754 7.435 8.240 0.020 0.063 0.483 57 D N 2.551 122.936 120.400 -0.024 0.000 2.450 57 D HA -0.212 4.384 4.640 -0.073 0.000 0.247 57 D C 0.184 176.448 176.300 -0.059 0.000 1.162 57 D CA 2.234 56.202 54.000 -0.055 0.000 0.879 57 D CB 0.068 40.837 40.800 -0.052 0.000 1.163 57 D HN 0.301 8.660 8.370 -0.017 0.000 0.472 58 R N -1.551 118.871 120.500 -0.129 0.000 3.758 58 R HA -0.541 3.614 4.340 -0.308 0.000 0.299 58 R C 0.612 176.974 176.300 0.103 0.000 1.182 58 R CA 1.331 57.370 56.100 -0.103 0.000 0.809 58 R CB -3.068 27.201 30.300 -0.052 0.000 1.249 58 R HN 0.056 8.222 8.270 -0.174 0.000 0.497 59 c N -3.432 115.199 118.600 0.052 0.000 2.419 59 c HA -0.191 4.414 4.570 0.059 0.000 0.281 59 c C -0.088 174.062 174.090 0.099 0.000 1.336 59 c CA 1.289 57.658 56.329 0.067 0.000 1.770 59 c CB -0.774 41.766 42.510 0.051 0.000 1.929 59 c HN -0.276 7.927 8.230 0.007 0.031 0.509 60 N N -0.692 118.086 118.700 0.129 0.000 2.378 60 N HA -0.062 4.756 4.740 0.130 0.000 0.243 60 N C -0.855 174.730 175.510 0.125 0.000 1.137 60 N CA -1.016 52.116 53.050 0.137 0.000 0.862 60 N CB -1.440 37.123 38.487 0.125 0.000 1.116 60 N HN 0.018 8.441 8.380 0.119 0.029 0.499 61 N N 0.000 118.784 118.700 0.139 0.000 1.763 61 N HA 0.000 4.505 4.740 -0.392 0.000 0.220 61 N CA 0.000 52.995 53.050 -0.091 0.000 0.885 61 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 61 N HN 0.000 8.378 8.380 0.164 0.100 0.667