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 1rl5_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcNKLVPIA YKTcPEGKNL cYKMFMMSDL TIPVKRGcID VcPKNSLLVK DATA SEQUENCE YVccNTDRcN 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 4.337 4.340 -0.005 0.000 0.249 1 L C 0.000 176.881 176.870 0.018 0.000 1.165 1 L CA 0.000 54.846 54.840 0.009 0.000 0.813 1 L CB 0.000 42.068 42.059 0.015 0.000 0.961 2 K N 4.075 124.474 120.400 -0.002 0.000 2.316 2 K HA 0.521 4.932 4.320 0.058 -0.056 0.251 2 K C -1.378 175.201 176.600 -0.034 0.000 0.934 2 K CA -0.733 55.567 56.287 0.022 0.000 0.802 2 K CB 3.138 35.685 32.500 0.079 0.000 1.171 2 K HN 0.036 8.265 8.250 -0.034 0.000 0.426 3 c N -0.210 118.403 118.600 0.023 0.000 3.154 3 c HA 0.713 5.341 4.570 -0.074 -0.102 0.312 3 c C -1.524 172.610 174.090 0.073 0.000 1.349 3 c CA -1.137 55.188 56.329 -0.006 0.000 1.518 3 c CB 4.508 47.012 42.510 -0.010 0.000 1.934 3 c HN 0.378 8.655 8.230 0.078 0.000 0.462 4 N N 0.773 119.499 118.700 0.045 0.000 2.444 4 N HA -0.072 4.799 4.740 0.218 0.000 0.255 4 N C -0.697 174.824 175.510 0.019 0.000 1.255 4 N CA 1.027 54.130 53.050 0.089 0.000 0.933 4 N CB 0.536 39.050 38.487 0.046 0.000 1.143 4 N HN 0.303 8.678 8.380 -0.009 0.000 0.453 5 K N -1.125 119.287 120.400 0.020 0.000 2.632 5 K HA 0.251 4.551 4.320 -0.034 0.000 0.267 5 K C 1.228 177.795 176.600 -0.054 0.000 1.028 5 K CA -2.324 53.951 56.287 -0.020 0.000 1.045 5 K CB 0.994 33.492 32.500 -0.004 0.000 1.400 5 K HN -0.395 7.882 8.250 0.045 0.000 0.522 6 L N 0.585 121.773 121.223 -0.058 0.000 2.034 6 L HA -0.220 4.056 4.340 -0.107 0.000 0.217 6 L C -0.133 176.701 176.870 -0.061 0.000 1.077 6 L CA 2.896 57.692 54.840 -0.072 0.000 0.769 6 L CB -0.580 41.447 42.059 -0.052 0.000 0.890 6 L HN 0.434 8.638 8.230 -0.042 0.000 0.435 7 V N -3.070 116.821 119.914 -0.038 0.000 2.334 7 V HA 0.243 4.343 4.120 -0.032 0.000 0.267 7 V C -1.535 174.550 176.094 -0.014 0.000 1.040 7 V CA -2.855 59.428 62.300 -0.028 0.000 0.866 7 V CB -0.160 31.649 31.823 -0.023 0.000 1.019 7 V HN -0.585 7.593 8.190 -0.032 -0.007 0.468 8 P HA -0.041 4.391 4.420 0.021 0.000 0.250 8 P C -0.919 176.401 177.300 0.033 0.000 1.239 8 P CA 1.070 64.177 63.100 0.011 0.000 0.756 8 P CB 0.167 31.867 31.700 0.001 0.000 1.013 9 I N -2.829 117.752 120.570 0.018 0.000 3.728 9 I HA 0.025 4.213 4.170 0.030 0.000 0.307 9 I C -1.093 175.028 176.117 0.007 0.000 1.276 9 I CA -1.093 60.216 61.300 0.016 0.000 1.285 9 I CB 0.584 38.584 38.000 -0.000 0.000 1.038 9 I HN -0.627 7.478 8.210 0.004 0.108 0.445 10 A N -1.102 121.722 122.820 0.006 0.000 2.517 10 A HA 0.268 4.512 4.320 -0.127 0.000 0.297 10 A C -2.919 174.665 177.584 -0.001 0.000 1.050 10 A CA -0.299 51.699 52.037 -0.065 0.000 0.694 10 A CB 2.156 21.096 19.000 -0.099 0.000 1.277 10 A HN -0.532 7.580 8.150 0.021 0.051 0.400 11 Y N -1.231 119.060 120.300 -0.015 0.000 2.570 11 Y HA 0.475 5.012 4.550 -0.022 0.000 0.345 11 Y C -2.035 173.860 175.900 -0.009 0.000 1.014 11 Y CA -1.983 56.108 58.100 -0.016 0.000 1.063 11 Y CB 2.823 41.274 38.460 -0.014 0.000 1.272 11 Y HN 0.099 7.984 8.280 -0.658 0.000 0.477 12 K N -1.569 118.959 120.400 0.213 0.000 2.213 12 K HA 0.356 4.734 4.320 0.098 0.000 0.254 12 K C -1.474 175.226 176.600 0.167 0.000 1.062 12 K CA -1.975 54.391 56.287 0.132 0.000 0.884 12 K CB 3.573 36.097 32.500 0.039 0.000 1.437 12 K HN 0.480 8.857 8.250 0.212 0.000 0.464 13 T N 1.519 116.136 114.554 0.105 0.000 2.910 13 T HA -0.009 4.398 4.350 0.095 0.000 0.293 13 T C 0.254 174.994 174.700 0.068 0.000 1.015 13 T CA 0.612 62.763 62.100 0.085 0.000 1.094 13 T CB 0.512 69.419 68.868 0.065 0.000 0.968 13 T HN -0.006 8.279 8.240 0.076 0.000 0.521 14 c N 7.494 126.131 118.600 0.063 0.000 2.632 14 c HA 0.077 4.691 4.570 0.073 0.000 0.415 14 c C -1.249 172.873 174.090 0.053 0.000 1.332 14 c CA -1.692 54.675 56.329 0.064 0.000 1.874 14 c CB -1.757 40.792 42.510 0.065 0.000 2.596 14 c HN 0.025 8.290 8.230 0.058 0.000 0.590 15 P HA -0.116 4.325 4.420 0.035 0.000 0.271 15 P C -0.584 176.735 177.300 0.031 0.000 1.228 15 P CA -0.407 62.717 63.100 0.040 0.000 0.797 15 P CB 0.629 32.353 31.700 0.041 0.000 0.914 16 E N 0.837 121.051 120.200 0.023 0.000 2.414 16 E HA -0.227 4.135 4.350 0.019 0.000 0.263 16 E C 1.259 177.868 176.600 0.015 0.000 1.000 16 E CA 1.684 58.095 56.400 0.018 0.000 0.914 16 E CB -0.068 29.640 29.700 0.014 0.000 0.948 16 E HN 0.200 8.573 8.360 0.022 0.000 0.444 17 G N 3.441 112.249 108.800 0.013 0.000 2.284 17 G HA2 -0.267 3.697 3.960 0.008 0.000 0.247 17 G HA3 -0.267 3.696 3.960 0.006 0.000 0.247 17 G C -0.945 173.963 174.900 0.012 0.000 1.012 17 G CA 0.048 45.154 45.100 0.009 0.000 0.618 17 G HN 0.374 8.672 8.290 0.014 0.000 0.521 18 K N 0.409 120.820 120.400 0.020 0.000 2.389 18 K HA 0.233 4.616 4.320 0.022 -0.050 0.261 18 K C -1.900 174.723 176.600 0.039 0.000 1.014 18 K CA -0.653 55.651 56.287 0.028 0.000 0.920 18 K CB 0.674 33.194 32.500 0.032 0.000 1.149 18 K HN -0.504 7.549 8.250 0.022 0.210 0.444 19 N N 2.492 121.214 118.700 0.036 0.000 2.184 19 N HA 0.031 4.794 4.740 0.038 0.000 0.206 19 N C -0.395 175.142 175.510 0.045 0.000 1.151 19 N CA -0.050 53.022 53.050 0.036 0.000 0.878 19 N CB 1.385 39.888 38.487 0.026 0.000 1.014 19 N HN 0.090 8.489 8.380 0.031 0.000 0.512 20 L N -1.432 119.825 121.223 0.057 0.000 2.344 20 L HA 0.217 4.592 4.340 0.059 0.000 0.272 20 L C -1.327 175.612 176.870 0.115 0.000 1.035 20 L CA -0.694 54.190 54.840 0.072 0.000 0.807 20 L CB 2.818 44.917 42.059 0.067 0.000 1.237 20 L HN -0.456 7.762 8.230 0.054 0.044 0.442 21 c N 0.418 119.087 118.600 0.115 0.000 2.376 21 c HA 0.360 5.123 4.570 0.175 -0.088 0.335 21 c C -1.068 173.143 174.090 0.202 0.000 1.229 21 c CA -0.462 55.948 56.329 0.135 0.000 1.867 21 c CB 0.249 42.791 42.510 0.053 0.000 2.319 21 c HN 1.024 9.199 8.230 0.089 0.108 0.515 22 Y N -0.492 119.832 120.300 0.040 0.000 2.553 22 Y HA 1.107 5.913 4.550 0.085 -0.206 0.347 22 Y C -2.806 173.104 175.900 0.017 0.000 1.019 22 Y CA -2.700 55.435 58.100 0.059 0.000 1.032 22 Y CB 3.774 42.279 38.460 0.076 0.000 1.284 22 Y HN 1.130 9.391 8.280 0.153 0.111 0.466 23 K N -0.254 120.098 120.400 -0.080 0.000 2.553 23 K HA 0.491 4.556 4.320 -0.660 -0.141 0.250 23 K C -1.990 174.464 176.600 -0.243 0.000 0.953 23 K CA -1.033 55.049 56.287 -0.341 0.000 0.800 23 K CB 3.176 35.538 32.500 -0.229 0.000 1.243 23 K HN 0.970 9.236 8.250 0.198 0.103 0.435 24 M N 2.289 121.556 119.600 -0.556 0.000 2.508 24 M HA 0.831 5.439 4.480 -0.158 -0.223 0.327 24 M C -1.384 174.485 176.300 -0.719 0.000 1.160 24 M CA -0.806 54.206 55.300 -0.481 0.000 0.980 24 M CB 4.074 36.346 32.600 -0.547 0.000 1.693 24 M HN 0.593 8.400 8.290 -0.612 0.116 0.452 25 F N -1.065 118.777 119.950 -0.180 0.000 2.547 25 F HA 0.464 4.931 4.527 -0.099 0.000 0.316 25 F C -0.945 174.803 175.800 -0.088 0.000 1.121 25 F CA -1.306 56.630 58.000 -0.106 0.000 0.911 25 F CB 2.506 41.466 39.000 -0.067 0.000 1.179 25 F HN 0.742 9.202 8.300 0.267 0.000 0.443 26 M N 1.452 121.098 119.600 0.076 0.000 2.228 26 M HA 0.075 4.576 4.480 0.035 0.000 0.326 26 M C 0.933 177.273 176.300 0.066 0.000 1.122 26 M CA 0.787 56.116 55.300 0.047 0.000 1.161 26 M CB 1.130 33.741 32.600 0.017 0.000 1.437 26 M HN 0.682 8.998 8.290 0.044 0.000 0.465 27 M N 0.343 119.973 119.600 0.049 0.000 2.213 27 M HA -0.381 4.126 4.480 0.044 0.000 0.263 27 M C 2.161 178.480 176.300 0.033 0.000 1.062 27 M CA 3.001 58.326 55.300 0.041 0.000 1.105 27 M CB -0.797 31.825 32.600 0.036 0.000 1.385 27 M HN -0.044 8.273 8.290 0.044 0.000 0.417 28 S N -1.103 114.614 115.700 0.030 0.000 2.455 28 S HA -0.243 4.238 4.470 0.020 0.000 0.199 28 S C 0.479 175.095 174.600 0.027 0.000 1.169 28 S CA 2.230 60.444 58.200 0.023 0.000 1.503 28 S CB 0.045 63.256 63.200 0.018 0.000 0.960 28 S HN -0.192 8.124 8.310 0.029 0.011 0.385 29 D N 2.905 123.321 120.400 0.028 0.000 2.545 29 D HA 0.045 4.701 4.640 0.027 0.000 0.227 29 D C 0.950 177.287 176.300 0.060 0.000 1.150 29 D CA -0.219 53.801 54.000 0.033 0.000 1.046 29 D CB -1.211 39.603 40.800 0.023 0.000 1.098 29 D HN 0.157 8.540 8.370 0.023 0.000 0.502 30 L N 3.414 124.672 121.223 0.058 0.000 2.465 30 L HA -0.014 4.502 4.340 0.138 -0.093 0.224 30 L C 1.539 178.461 176.870 0.087 0.000 1.145 30 L CA 1.801 56.689 54.840 0.080 0.000 0.834 30 L CB 0.052 42.128 42.059 0.028 0.000 0.944 30 L HN 0.180 8.404 8.230 0.039 0.029 0.451 31 T N -0.866 113.726 114.554 0.064 0.000 3.067 31 T HA -0.089 4.290 4.350 0.047 0.000 0.257 31 T C -0.587 174.163 174.700 0.083 0.000 1.105 31 T CA 1.714 63.848 62.100 0.057 0.000 1.104 31 T CB 0.751 69.637 68.868 0.029 0.000 0.925 31 T HN -0.252 7.962 8.240 0.049 0.056 0.498 32 I N 1.358 121.980 120.570 0.087 0.000 2.468 32 I HA 0.325 4.535 4.170 0.067 0.000 0.284 32 I C -2.559 173.585 176.117 0.045 0.000 1.038 32 I CA -3.611 57.725 61.300 0.060 0.000 1.083 32 I CB 1.333 39.346 38.000 0.022 0.000 1.223 32 I HN -0.694 7.409 8.210 0.082 0.157 0.443 33 P HA -0.133 4.113 4.420 -0.290 0.000 0.271 33 P C -1.665 175.509 177.300 -0.211 0.000 1.228 33 P CA 0.410 63.358 63.100 -0.254 0.000 0.797 33 P CB 0.581 31.982 31.700 -0.498 0.000 0.914 34 V N -1.751 117.988 119.914 -0.292 0.000 3.359 34 V HA 0.097 4.141 4.120 -0.128 0.000 0.245 34 V C -0.939 175.037 176.094 -0.196 0.000 1.247 34 V CA 0.085 62.275 62.300 -0.184 0.000 1.145 34 V CB 2.233 33.975 31.823 -0.135 0.000 0.906 34 V HN 0.528 8.441 8.190 -0.462 0.000 0.464 35 K N -0.258 119.962 120.400 -0.299 0.000 2.464 35 K HA 0.352 4.570 4.320 -0.170 0.000 0.253 35 K C -2.043 174.293 176.600 -0.440 0.000 0.933 35 K CA -1.273 54.866 56.287 -0.246 0.000 0.801 35 K CB 3.387 35.839 32.500 -0.082 0.000 1.271 35 K HN -0.366 7.619 8.250 -0.441 0.000 0.430 36 R N 1.828 122.069 120.500 -0.432 0.000 2.549 36 R HA 0.365 4.362 4.340 -0.792 -0.133 0.291 36 R C -1.569 174.428 176.300 -0.505 0.000 1.164 36 R CA -0.437 55.327 56.100 -0.560 0.000 0.973 36 R CB 3.475 33.572 30.300 -0.340 0.000 1.210 36 R HN 0.615 8.721 8.270 -0.274 0.000 0.422 37 G N 1.531 109.803 108.800 -0.880 0.000 2.588 37 G HA2 0.233 4.135 3.960 -0.096 0.000 0.281 37 G HA3 0.233 4.287 3.960 0.158 0.000 0.281 37 G C -3.434 171.486 174.900 0.033 0.000 1.223 37 G CA 0.408 45.372 45.100 -0.227 0.000 0.871 37 G HN 0.084 7.415 8.290 -1.599 0.000 0.492 38 c N -1.050 117.821 118.600 0.452 0.000 2.667 38 c HA 0.545 5.417 4.570 0.405 -0.059 0.323 38 c C -1.295 172.983 174.090 0.313 0.000 1.214 38 c CA -0.808 55.754 56.329 0.389 0.000 1.721 38 c CB 2.574 45.187 42.510 0.172 0.000 2.275 38 c HN 0.172 8.664 8.230 0.437 0.000 0.491 39 I N -0.734 119.938 120.570 0.169 0.000 3.279 39 I HA 0.260 4.395 4.170 -0.059 0.000 0.315 39 I C -1.702 174.424 176.117 0.015 0.000 1.225 39 I CA -1.403 59.887 61.300 -0.018 0.000 0.947 39 I CB 4.608 42.488 38.000 -0.200 0.000 1.293 39 I HN 0.724 8.921 8.210 0.191 0.127 0.468 40 D N 1.563 121.952 120.400 -0.018 0.000 2.566 40 D HA -0.036 4.611 4.640 0.012 0.000 0.253 40 D C -0.023 176.275 176.300 -0.003 0.000 0.992 40 D CA 1.341 55.339 54.000 -0.003 0.000 0.940 40 D CB 0.488 41.281 40.800 -0.012 0.000 1.095 40 D HN 0.018 8.358 8.370 -0.051 0.000 0.480 41 V N -0.285 119.616 119.914 -0.021 0.000 2.732 41 V HA 0.085 4.202 4.120 -0.004 0.000 0.310 41 V C -0.628 175.457 176.094 -0.015 0.000 1.053 41 V CA -0.925 61.365 62.300 -0.017 0.000 0.957 41 V CB 1.802 33.608 31.823 -0.028 0.000 1.018 41 V HN -0.661 7.505 8.190 -0.039 0.000 0.452 42 c N 6.160 124.761 118.600 0.001 0.000 2.555 42 c HA 0.257 4.857 4.570 0.050 0.000 0.385 42 c C -1.192 172.884 174.090 -0.024 0.000 1.296 42 c CA -1.791 54.550 56.329 0.020 0.000 1.757 42 c CB -1.620 40.911 42.510 0.035 0.000 2.445 42 c HN 0.172 8.403 8.230 0.002 0.000 0.571 43 P HA 0.118 4.439 4.420 -0.166 0.000 0.274 43 P C -1.772 175.348 177.300 -0.300 0.000 1.231 43 P CA -0.644 62.348 63.100 -0.179 0.000 0.790 43 P CB 0.785 32.371 31.700 -0.191 0.000 0.951 44 K N 2.025 122.214 120.400 -0.352 0.000 2.368 44 K HA -0.067 4.141 4.320 -0.187 0.000 0.282 44 K C -0.556 175.734 176.600 -0.518 0.000 1.035 44 K CA -0.191 55.914 56.287 -0.304 0.000 0.973 44 K CB 0.047 32.431 32.500 -0.195 0.000 0.957 44 K HN 0.062 8.128 8.250 -0.306 0.000 0.474 45 N N 1.849 120.410 118.700 -0.231 0.000 2.515 45 N HA 0.002 4.707 4.740 -0.059 0.000 0.279 45 N C -0.776 174.751 175.510 0.028 0.000 1.164 45 N CA -0.183 52.854 53.050 -0.022 0.000 0.982 45 N CB 1.286 39.864 38.487 0.152 0.000 1.170 45 N HN -0.079 8.234 8.380 -0.112 0.000 0.474 46 S N 0.691 116.496 115.700 0.175 0.000 2.715 46 S HA 0.391 4.898 4.470 0.062 0.000 0.307 46 S C -0.038 174.633 174.600 0.118 0.000 1.119 46 S CA -0.986 57.288 58.200 0.124 0.000 0.937 46 S CB 2.147 65.435 63.200 0.148 0.000 1.150 46 S HN 0.161 8.691 8.310 0.365 0.000 0.521 47 L N -1.037 120.234 121.223 0.080 0.000 2.627 47 L HA 0.002 4.379 4.340 0.063 0.000 0.233 47 L C -0.383 176.527 176.870 0.066 0.000 1.144 47 L CA 1.262 56.139 54.840 0.063 0.000 0.892 47 L CB -0.628 41.456 42.059 0.042 0.000 1.039 47 L HN 0.405 8.674 8.230 0.066 0.000 0.442 48 L N -3.342 117.934 121.223 0.088 0.000 2.435 48 L HA 0.178 4.553 4.340 0.058 0.000 0.195 48 L C -0.949 175.971 176.870 0.084 0.000 1.072 48 L CA 1.344 56.230 54.840 0.077 0.000 0.833 48 L CB 1.873 43.976 42.059 0.073 0.000 1.081 48 L HN -0.765 7.444 8.230 0.113 0.089 0.485 49 V N -8.276 111.713 119.914 0.124 0.000 2.914 49 V HA 0.735 5.036 4.120 0.074 -0.137 0.314 49 V C -2.610 173.588 176.094 0.173 0.000 1.084 49 V CA -3.056 59.297 62.300 0.088 0.000 0.963 49 V CB 3.611 35.418 31.823 -0.027 0.000 1.025 49 V HN -0.475 7.824 8.190 0.180 0.000 0.432 50 K N 1.892 122.378 120.400 0.142 0.000 2.206 50 K HA 0.410 4.944 4.320 0.357 0.000 0.264 50 K C -1.497 175.256 176.600 0.256 0.000 0.967 50 K CA -1.552 54.883 56.287 0.246 0.000 0.844 50 K CB 3.344 35.926 32.500 0.137 0.000 1.099 50 K HN 0.567 8.795 8.250 0.134 0.101 0.441 51 Y N 3.836 124.251 120.300 0.192 0.000 2.342 51 Y HA 0.351 5.215 4.550 0.290 -0.140 0.334 51 Y C 0.038 176.064 175.900 0.211 0.000 1.067 51 Y CA -0.713 57.522 58.100 0.225 0.000 1.128 51 Y CB 2.166 40.718 38.460 0.154 0.000 1.200 51 Y HN -0.287 8.623 8.280 0.685 -0.219 0.464 52 V N 2.262 122.410 119.914 0.389 0.000 2.638 52 V HA 0.261 4.511 4.120 0.216 0.000 0.306 52 V C -1.554 174.689 176.094 0.249 0.000 1.052 52 V CA -1.647 60.820 62.300 0.279 0.000 0.885 52 V CB 4.320 36.303 31.823 0.266 0.000 0.999 52 V HN 0.883 9.207 8.190 0.400 0.106 0.424 53 c N 5.264 123.974 118.600 0.184 0.000 2.401 53 c HA 0.920 5.777 4.570 0.205 -0.165 0.356 53 c C -0.221 173.935 174.090 0.110 0.000 1.192 53 c CA -1.358 55.068 56.329 0.161 0.000 2.028 53 c CB 2.263 44.854 42.510 0.134 0.000 2.344 53 c HN 0.214 8.535 8.230 0.151 0.000 0.525 54 c N -0.942 117.714 118.600 0.094 0.000 3.113 54 c HA 0.472 5.074 4.570 0.053 0.000 0.376 54 c C -1.522 172.598 174.090 0.050 0.000 1.077 54 c CA -1.372 54.993 56.329 0.060 0.000 1.253 54 c CB 2.163 44.703 42.510 0.050 0.000 1.637 54 c HN 0.997 9.205 8.230 0.108 0.087 0.535 55 N N -0.939 117.781 118.700 0.034 0.000 2.230 55 N HA -0.032 4.729 4.740 0.034 0.000 0.202 55 N C -0.940 174.577 175.510 0.012 0.000 1.119 55 N CA 0.174 53.239 53.050 0.026 0.000 0.851 55 N CB 0.276 38.776 38.487 0.022 0.000 0.990 55 N HN 0.282 8.680 8.380 0.029 0.000 0.497 56 T N -3.292 111.266 114.554 0.007 0.000 2.902 56 T HA 0.077 4.420 4.350 -0.011 0.000 0.280 56 T C -0.845 173.841 174.700 -0.024 0.000 0.992 56 T CA -1.806 60.288 62.100 -0.009 0.000 1.015 56 T CB 1.541 70.403 68.868 -0.010 0.000 1.044 56 T HN -0.733 7.450 8.240 0.014 0.065 0.520 57 D N -0.331 120.040 120.400 -0.048 0.000 2.329 57 D HA -0.030 4.683 4.640 -0.070 -0.115 0.246 57 D C 0.386 176.620 176.300 -0.111 0.000 1.111 57 D CA 0.142 54.090 54.000 -0.087 0.000 0.941 57 D CB 0.680 41.408 40.800 -0.120 0.000 1.169 57 D HN -0.161 8.180 8.370 -0.047 0.000 0.441 58 R N -3.828 116.576 120.500 -0.161 0.000 3.358 58 R HA -0.478 3.861 4.340 -0.139 -0.083 0.248 58 R C -0.030 176.225 176.300 -0.074 0.000 0.981 58 R CA 1.393 57.401 56.100 -0.153 0.000 0.662 58 R CB -2.938 27.228 30.300 -0.223 0.000 1.037 58 R HN 0.317 8.366 8.270 -0.186 0.110 0.460 59 c N -7.569 111.001 118.600 -0.050 0.000 2.538 59 c HA 0.055 4.615 4.570 -0.017 0.000 0.281 59 c C 0.225 174.308 174.090 -0.012 0.000 1.320 59 c CA -0.390 55.928 56.329 -0.020 0.000 1.714 59 c CB 0.838 43.345 42.510 -0.004 0.000 2.095 59 c HN -0.390 7.804 8.230 -0.051 0.006 0.497 60 N N 0.000 118.677 118.700 -0.038 0.000 1.763 60 N HA 0.000 4.714 4.740 -0.043 0.000 0.220 60 N CA 0.000 53.004 53.050 -0.076 0.000 0.885 60 N CB 0.000 38.391 38.487 -0.160 0.000 1.341 60 N HN 0.000 8.354 8.380 -0.043 0.000 0.667