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 1cre_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcNKLVPLF YKTcPAGKNL cYKMFMVSNL TVPVKRGcID VcPKNSALVK 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 4.360 4.340 0.033 0.000 0.249 1 L C 0.000 176.897 176.870 0.044 0.000 1.165 1 L CA 0.000 54.860 54.840 0.034 0.000 0.813 1 L CB 0.000 42.080 42.059 0.036 0.000 0.961 2 K N 0.687 121.108 120.400 0.036 0.000 2.266 2 K HA 0.499 4.959 4.320 0.064 -0.102 0.274 2 K C -0.604 176.022 176.600 0.042 0.000 1.090 2 K CA -0.767 55.547 56.287 0.044 0.000 0.925 2 K CB 0.571 33.086 32.500 0.025 0.000 1.225 2 K HN 0.491 8.755 8.250 0.025 0.001 0.458 3 c N 4.094 122.740 118.600 0.077 0.000 2.547 3 c HA 0.260 4.834 4.570 0.007 0.000 0.411 3 c C -1.753 172.392 174.090 0.092 0.000 1.424 3 c CA -1.327 55.033 56.329 0.051 0.000 1.848 3 c CB 3.752 46.288 42.510 0.044 0.000 2.062 3 c HN 0.674 8.974 8.230 0.118 0.000 0.504 4 N N -0.403 118.321 118.700 0.040 0.000 2.229 4 N HA 0.212 5.197 4.740 0.272 -0.081 0.298 4 N C -1.779 173.787 175.510 0.093 0.000 1.114 4 N CA -1.597 51.517 53.050 0.107 0.000 0.776 4 N CB 2.095 40.508 38.487 -0.123 0.000 1.501 4 N HN 0.319 8.692 8.380 -0.012 0.000 0.474 5 K N 2.120 122.642 120.400 0.202 0.000 2.253 5 K HA 0.069 4.334 4.320 -0.091 0.000 0.277 5 K C -0.777 175.895 176.600 0.120 0.000 1.053 5 K CA -0.797 55.514 56.287 0.040 0.000 0.892 5 K CB 0.674 33.173 32.500 -0.001 0.000 1.102 5 K HN 0.188 8.559 8.250 0.407 0.123 0.469 6 L N 1.374 122.627 121.223 0.049 0.000 7.521 6 L HA -0.416 3.937 4.340 0.022 0.000 0.053 6 L C -0.985 175.972 176.870 0.145 0.000 1.498 6 L CA 2.124 57.003 54.840 0.066 0.000 1.495 6 L CB -1.050 41.048 42.059 0.066 0.000 2.876 6 L HN 0.448 8.671 8.230 -0.012 0.000 1.163 7 V N -6.362 113.657 119.914 0.175 0.000 3.102 7 V HA 0.276 4.676 4.120 0.466 0.000 0.225 7 V C -1.196 175.063 176.094 0.275 0.000 1.301 7 V CA 0.935 63.431 62.300 0.327 0.000 1.308 7 V CB -1.392 30.522 31.823 0.152 0.000 1.129 7 V HN -0.082 8.174 8.190 0.109 0.000 0.502 8 P HA 0.017 4.261 4.420 -0.293 0.000 0.256 8 P C -1.184 175.978 177.300 -0.229 0.000 1.335 8 P CA 1.128 64.125 63.100 -0.171 0.000 0.808 8 P CB 0.218 31.869 31.700 -0.081 0.000 1.305 9 L N -3.723 117.427 121.223 -0.122 0.000 2.746 9 L HA 0.107 4.378 4.340 -0.116 0.000 0.230 9 L C -1.238 175.724 176.870 0.154 0.000 1.034 9 L CA 0.425 55.249 54.840 -0.028 0.000 0.922 9 L CB 2.314 44.426 42.059 0.088 0.000 1.496 9 L HN -0.639 7.501 8.230 0.058 0.126 0.498 10 F N -5.662 114.334 119.950 0.075 0.000 2.151 10 F HA -0.384 4.213 4.527 0.084 -0.019 0.311 10 F C -1.087 174.845 175.800 0.219 0.000 0.131 10 F CA 1.006 59.066 58.000 0.099 0.000 0.892 10 F CB -1.788 37.244 39.000 0.052 0.000 4.037 10 F HN -0.705 7.988 8.300 0.655 0.000 0.198 11 Y N 0.477 120.890 120.300 0.189 0.000 2.807 11 Y HA -0.073 4.537 4.550 0.100 0.000 0.116 11 Y C -1.116 174.830 175.900 0.075 0.000 0.916 11 Y CA 0.321 58.482 58.100 0.101 0.000 1.871 11 Y CB 2.686 41.184 38.460 0.063 0.000 1.213 11 Y HN 0.124 8.605 8.280 0.335 0.000 0.235 12 K N -4.893 115.605 120.400 0.164 0.000 7.496 12 K HA -0.000 4.345 4.320 0.042 0.000 0.428 12 K C -2.405 174.246 176.600 0.085 0.000 1.444 12 K CA 0.396 56.710 56.287 0.045 0.000 0.969 12 K CB 0.747 33.196 32.500 -0.084 0.000 1.138 12 K HN 0.454 8.794 8.250 0.315 0.099 0.655 13 T N 1.032 115.624 114.554 0.064 0.000 2.809 13 T HA 0.471 5.094 4.350 0.081 -0.224 0.284 13 T C 0.160 174.928 174.700 0.114 0.000 0.992 13 T CA -0.293 61.853 62.100 0.076 0.000 0.957 13 T CB 0.875 69.766 68.868 0.038 0.000 0.942 13 T HN -0.251 7.995 8.240 0.011 0.000 0.439 14 c N 3.908 122.588 118.600 0.133 0.000 3.276 14 c HA 0.510 5.170 4.570 0.150 0.000 0.226 14 c C -2.052 172.089 174.090 0.085 0.000 1.502 14 c CA -4.374 52.041 56.329 0.143 0.000 1.488 14 c CB -1.745 40.875 42.510 0.183 0.000 2.014 14 c HN 0.473 8.771 8.230 0.114 0.000 0.492 15 P HA -0.060 4.386 4.420 0.042 0.000 0.277 15 P C -0.634 176.691 177.300 0.041 0.000 1.240 15 P CA -0.094 63.033 63.100 0.045 0.000 0.798 15 P CB 0.434 32.155 31.700 0.036 0.000 0.979 16 A N 0.959 123.798 122.820 0.032 0.000 2.435 16 A HA -0.187 4.147 4.320 0.022 0.000 0.686 16 A C 0.616 178.217 177.584 0.029 0.000 0.138 16 A CA 0.075 52.129 52.037 0.028 0.000 0.024 16 A CB -0.264 18.753 19.000 0.028 0.000 3.974 16 A HN 0.084 8.252 8.150 0.030 0.000 0.548 17 G N 2.214 111.027 108.800 0.022 0.000 3.548 17 G HA2 -0.306 3.662 3.960 0.015 0.000 0.224 17 G HA3 -0.306 3.667 3.960 0.022 0.000 0.224 17 G C -0.566 174.344 174.900 0.017 0.000 1.351 17 G CA 0.714 45.825 45.100 0.019 0.000 0.905 17 G HN 0.449 8.750 8.290 0.019 0.000 0.561 18 K N 1.131 121.545 120.400 0.023 0.000 2.502 18 K HA 0.333 4.661 4.320 0.014 0.000 0.252 18 K C -1.172 175.442 176.600 0.023 0.000 1.043 18 K CA -1.430 54.870 56.287 0.021 0.000 0.999 18 K CB 1.490 34.007 32.500 0.028 0.000 1.343 18 K HN -0.251 7.928 8.250 0.030 0.089 0.513 19 N N -3.120 115.594 118.700 0.024 0.000 1.921 19 N HA 0.135 4.890 4.740 0.024 0.000 0.237 19 N C -1.323 174.204 175.510 0.028 0.000 1.352 19 N CA 0.602 53.666 53.050 0.023 0.000 0.805 19 N CB 3.240 41.737 38.487 0.016 0.000 1.159 19 N HN -0.252 8.143 8.380 0.025 0.000 0.473 20 L N -4.261 116.983 121.223 0.035 0.000 2.250 20 L HA 0.323 4.688 4.340 0.041 0.000 0.252 20 L C -2.077 174.833 176.870 0.066 0.000 1.054 20 L CA -1.019 53.849 54.840 0.046 0.000 0.856 20 L CB 3.962 46.049 42.059 0.046 0.000 1.443 20 L HN -0.360 7.890 8.230 0.033 0.000 0.427 21 c N -1.643 117.004 118.600 0.078 0.000 2.349 21 c HA 0.485 5.216 4.570 0.086 -0.109 0.361 21 c C -1.210 172.987 174.090 0.178 0.000 1.189 21 c CA -1.090 55.295 56.329 0.093 0.000 2.155 21 c CB 1.840 44.383 42.510 0.055 0.000 2.336 21 c HN 0.411 8.575 8.230 0.069 0.108 0.540 22 Y N 3.733 124.043 120.300 0.017 0.000 2.348 22 Y HA 0.513 5.295 4.550 0.043 -0.206 0.321 22 Y C -2.985 172.944 175.900 0.048 0.000 1.163 22 Y CA -0.792 57.327 58.100 0.031 0.000 1.070 22 Y CB 3.000 41.469 38.460 0.015 0.000 1.250 22 Y HN 0.669 9.017 8.280 0.112 0.000 0.425 23 K N 7.675 127.811 120.400 -0.440 0.000 2.207 23 K HA 0.760 4.948 4.320 -0.420 -0.120 0.255 23 K C -1.907 174.331 176.600 -0.604 0.000 0.941 23 K CA -1.742 54.331 56.287 -0.357 0.000 0.825 23 K CB 3.642 36.305 32.500 0.273 0.000 1.119 23 K HN 0.774 8.866 8.250 -0.080 0.110 0.430 24 M N 4.344 123.654 119.600 -0.483 0.000 2.213 24 M HA 0.816 5.115 4.480 -0.631 -0.198 0.286 24 M C -2.240 173.955 176.300 -0.175 0.000 1.008 24 M CA -0.927 54.060 55.300 -0.522 0.000 0.937 24 M CB 3.026 35.310 32.600 -0.527 0.000 1.600 24 M HN 0.833 8.818 8.290 -0.254 0.152 0.450 25 F N -0.714 119.192 119.950 -0.073 0.000 3.306 25 F HA 0.729 5.220 4.527 -0.060 0.000 0.326 25 F C -2.459 173.354 175.800 0.020 0.000 1.169 25 F CA -1.298 56.678 58.000 -0.040 0.000 0.883 25 F CB 1.360 40.335 39.000 -0.042 0.000 1.505 25 F HN 0.428 8.111 8.300 -1.029 0.000 0.504 26 M N -4.549 115.220 119.600 0.282 0.000 2.843 26 M HA 0.702 5.322 4.480 0.115 -0.071 0.273 26 M C -1.602 174.808 176.300 0.185 0.000 1.286 26 M CA -0.752 54.646 55.300 0.164 0.000 0.807 26 M CB 3.858 36.517 32.600 0.098 0.000 1.684 26 M HN 0.103 8.609 8.290 0.361 0.000 0.458 27 V N -3.044 116.943 119.914 0.121 0.000 2.843 27 V HA -0.025 4.163 4.120 0.113 0.000 0.305 27 V C -0.702 175.436 176.094 0.073 0.000 1.065 27 V CA 0.651 63.008 62.300 0.096 0.000 1.116 27 V CB -0.204 31.660 31.823 0.067 0.000 0.968 27 V HN 0.273 8.520 8.190 0.096 0.000 0.487 28 S N 3.789 119.523 115.700 0.056 0.000 4.696 28 S HA 0.021 4.513 4.470 0.036 0.000 0.185 28 S C 0.236 174.851 174.600 0.024 0.000 1.139 28 S CA 0.525 58.748 58.200 0.038 0.000 1.227 28 S CB 0.414 63.636 63.200 0.036 0.000 1.682 28 S HN 0.257 8.601 8.310 0.056 0.000 0.551 29 N N 0.470 119.181 118.700 0.018 0.000 2.909 29 N HA 0.027 4.774 4.740 0.011 0.000 0.243 29 N C -1.147 174.369 175.510 0.010 0.000 1.018 29 N CA 1.165 54.221 53.050 0.010 0.000 1.068 29 N CB 1.020 39.508 38.487 0.001 0.000 1.651 29 N HN 0.198 8.590 8.380 0.019 0.000 0.509 30 L N 0.234 121.461 121.223 0.006 0.000 2.613 30 L HA 0.214 4.563 4.340 0.014 0.000 0.275 30 L C -1.744 175.131 176.870 0.008 0.000 1.453 30 L CA 0.240 55.084 54.840 0.007 0.000 0.725 30 L CB 0.780 42.838 42.059 -0.002 0.000 1.013 30 L HN -0.439 7.791 8.230 -0.001 0.000 0.520 31 T N -0.329 114.244 114.554 0.032 0.000 3.247 31 T HA -0.322 4.097 4.350 0.115 0.000 0.434 31 T C -1.178 173.508 174.700 -0.024 0.000 0.770 31 T CA 0.909 63.043 62.100 0.058 0.000 2.236 31 T CB -1.292 67.615 68.868 0.065 0.000 1.678 31 T HN -0.049 8.216 8.240 0.041 0.000 0.645 32 V N 3.823 123.693 119.914 -0.073 0.000 2.513 32 V HA 0.359 4.328 4.120 -0.252 0.000 0.299 32 V C -2.365 173.370 176.094 -0.597 0.000 1.035 32 V CA -4.204 57.952 62.300 -0.240 0.000 0.889 32 V CB 2.388 34.130 31.823 -0.135 0.000 0.988 32 V HN 0.016 8.206 8.190 -0.000 0.000 0.440 33 P HA 0.128 2.144 4.420 -4.006 0.000 0.280 33 P C -1.538 175.399 177.300 -0.604 0.000 1.244 33 P CA -0.784 61.342 63.100 -1.624 0.000 0.784 33 P CB 0.564 31.655 31.700 -1.016 0.000 0.913 34 V N -1.034 118.725 119.914 -0.259 0.000 3.473 34 V HA 0.112 4.190 4.120 -0.071 0.000 0.253 34 V C -0.466 175.640 176.094 0.020 0.000 1.340 34 V CA 0.055 62.337 62.300 -0.030 0.000 1.103 34 V CB 1.338 33.197 31.823 0.061 0.000 0.881 34 V HN 0.076 8.222 8.190 -0.073 0.000 0.451 35 K N 0.114 120.568 120.400 0.091 0.000 2.371 35 K HA 0.302 4.602 4.320 -0.033 0.000 0.251 35 K C -2.091 174.444 176.600 -0.108 0.000 0.934 35 K CA -1.177 55.095 56.287 -0.024 0.000 0.798 35 K CB 2.468 34.922 32.500 -0.078 0.000 1.204 35 K HN -0.549 7.885 8.250 0.306 0.000 0.427 36 R N 2.076 122.488 120.500 -0.147 0.000 2.846 36 R HA 0.863 5.159 4.340 -0.312 -0.143 0.263 36 R C -1.225 174.983 176.300 -0.153 0.000 1.080 36 R CA -1.949 54.038 56.100 -0.188 0.000 0.961 36 R CB 3.700 33.941 30.300 -0.100 0.000 1.231 36 R HN 0.297 8.504 8.270 -0.106 0.000 0.465 37 G N -2.267 106.477 108.800 -0.094 0.000 2.358 37 G HA2 -0.069 3.799 3.960 -0.154 0.000 0.303 37 G HA3 -0.069 3.874 3.960 -0.028 0.000 0.303 37 G C -3.311 171.611 174.900 0.037 0.000 1.537 37 G CA 0.006 45.071 45.100 -0.058 0.000 0.928 37 G HN -0.463 7.780 8.290 -0.078 0.000 0.656 38 c N 0.482 119.084 118.600 0.004 0.000 2.285 38 c HA 0.823 5.617 4.570 0.074 -0.180 0.335 38 c C -1.098 173.022 174.090 0.051 0.000 1.267 38 c CA -1.617 54.740 56.329 0.046 0.000 1.762 38 c CB -0.916 41.615 42.510 0.035 0.000 2.365 38 c HN 0.238 8.426 8.230 -0.070 0.000 0.527 39 I N 0.819 121.427 120.570 0.063 0.000 3.560 39 I HA 0.326 4.503 4.170 0.012 0.000 0.308 39 I C -2.017 174.102 176.117 0.003 0.000 1.202 39 I CA -1.680 59.632 61.300 0.019 0.000 1.023 39 I CB 3.653 41.645 38.000 -0.013 0.000 1.347 39 I HN -0.088 8.174 8.210 0.086 0.000 0.467 40 D N -1.180 119.204 120.400 -0.027 0.000 2.525 40 D HA 0.208 4.844 4.640 -0.007 0.000 0.231 40 D C -1.200 175.073 176.300 -0.046 0.000 1.216 40 D CA 0.114 54.101 54.000 -0.023 0.000 0.813 40 D CB 1.251 42.042 40.800 -0.015 0.000 1.108 40 D HN 0.051 8.394 8.370 -0.045 0.000 0.524 41 V N 1.346 121.206 119.914 -0.089 0.000 2.447 41 V HA 0.174 4.249 4.120 -0.074 0.000 0.292 41 V C -1.460 174.521 176.094 -0.189 0.000 1.021 41 V CA -0.788 61.447 62.300 -0.108 0.000 0.850 41 V CB 1.982 33.745 31.823 -0.099 0.000 1.005 41 V HN -0.488 7.635 8.190 -0.112 0.000 0.426 42 c N 5.287 123.809 118.600 -0.130 0.000 2.913 42 c HA 0.388 4.782 4.570 -0.294 0.000 0.246 42 c C -2.430 171.629 174.090 -0.053 0.000 1.857 42 c CA -3.956 52.292 56.329 -0.135 0.000 1.690 42 c CB -2.312 40.196 42.510 -0.003 0.000 3.235 42 c HN 0.205 8.389 8.230 -0.077 0.000 0.475 43 P HA 0.078 4.462 4.420 -0.060 0.000 0.279 43 P C -0.762 176.463 177.300 -0.125 0.000 1.252 43 P CA -0.410 62.645 63.100 -0.075 0.000 0.811 43 P CB 0.487 32.148 31.700 -0.066 0.000 1.035 44 K N -1.290 119.025 120.400 -0.142 0.000 2.778 44 K HA -0.257 3.960 4.320 -0.173 0.000 0.687 44 K C -1.063 175.308 176.600 -0.381 0.000 2.569 44 K CA 0.708 56.864 56.287 -0.220 0.000 1.843 44 K CB 0.194 32.562 32.500 -0.220 0.000 2.761 44 K HN 0.307 8.493 8.250 -0.106 0.000 0.161 45 N N -1.122 117.321 118.700 -0.430 0.000 3.674 45 N HA 0.077 4.177 4.740 -1.066 0.000 0.310 45 N C -1.333 173.923 175.510 -0.423 0.000 1.281 45 N CA -0.158 52.550 53.050 -0.570 0.000 0.629 45 N CB 1.157 39.475 38.487 -0.283 0.000 3.596 45 N HN 0.004 8.195 8.380 -0.316 0.000 0.461 46 S N -0.702 114.864 115.700 -0.225 0.000 3.972 46 S HA 0.126 4.530 4.470 -0.111 0.000 0.272 46 S C -1.556 173.009 174.600 -0.057 0.000 1.086 46 S CA 0.021 58.151 58.200 -0.117 0.000 1.480 46 S CB -0.118 63.040 63.200 -0.070 0.000 1.720 46 S HN 0.051 8.251 8.310 -0.184 0.000 0.340 47 A N -0.085 122.723 122.820 -0.020 0.000 2.334 47 A HA 0.426 4.741 4.320 -0.008 0.000 0.184 47 A C 0.526 178.121 177.584 0.018 0.000 1.594 47 A CA 0.665 52.700 52.037 -0.003 0.000 1.162 47 A CB 0.453 19.451 19.000 -0.003 0.000 1.426 47 A HN 0.273 8.420 8.150 -0.005 0.000 0.494 48 L N -2.799 118.443 121.223 0.032 0.000 2.435 48 L HA 0.157 4.524 4.340 0.044 0.000 0.195 48 L C -1.105 175.804 176.870 0.066 0.000 1.072 48 L CA 0.613 55.481 54.840 0.047 0.000 0.833 48 L CB 1.351 43.437 42.059 0.045 0.000 1.081 48 L HN -0.328 7.921 8.230 0.031 0.000 0.485 49 V N -6.678 113.296 119.914 0.100 0.000 2.293 49 V HA 0.479 4.887 4.120 0.071 -0.245 0.275 49 V C -1.307 174.971 176.094 0.307 0.000 1.021 49 V CA -3.219 59.170 62.300 0.149 0.000 0.815 49 V CB 0.219 32.136 31.823 0.158 0.000 1.025 49 V HN -0.854 7.398 8.190 0.103 0.000 0.448 50 K N 6.057 126.516 120.400 0.098 0.000 2.130 50 K HA 0.362 4.685 4.320 0.006 0.000 0.268 50 K C -1.909 174.877 176.600 0.310 0.000 0.983 50 K CA -1.364 54.972 56.287 0.082 0.000 0.893 50 K CB 1.849 34.289 32.500 -0.100 0.000 1.066 50 K HN 0.085 8.307 8.250 -0.048 0.000 0.450 51 Y N -0.205 120.007 120.300 -0.147 0.000 2.335 51 Y HA 0.795 5.444 4.550 -0.129 -0.176 0.338 51 Y C -0.014 175.904 175.900 0.031 0.000 0.977 51 Y CA -4.177 53.936 58.100 0.021 0.000 1.114 51 Y CB 0.954 39.604 38.460 0.317 0.000 1.182 51 Y HN 0.052 8.323 8.280 -0.015 0.000 0.463 52 V N 1.882 121.902 119.914 0.177 0.000 2.769 52 V HA 0.259 4.454 4.120 0.125 0.000 0.312 52 V C -1.136 175.114 176.094 0.260 0.000 1.058 52 V CA -2.485 59.909 62.300 0.157 0.000 0.952 52 V CB 3.555 35.444 31.823 0.111 0.000 1.019 52 V HN 1.079 9.175 8.190 0.037 0.116 0.445 53 c N 4.885 123.595 118.600 0.184 0.000 2.346 53 c HA 0.426 5.305 4.570 0.253 -0.157 0.326 53 c C -0.237 173.918 174.090 0.109 0.000 1.224 53 c CA -1.101 55.335 56.329 0.179 0.000 1.408 53 c CB -0.277 42.310 42.510 0.129 0.000 2.089 53 c HN 0.117 8.425 8.230 0.129 0.000 0.456 54 c N 6.581 125.240 118.600 0.099 0.000 2.335 54 c HA 0.164 4.768 4.570 0.056 0.000 0.363 54 c C -1.740 172.381 174.090 0.052 0.000 1.198 54 c CA -0.454 55.913 56.329 0.062 0.000 2.279 54 c CB 3.180 45.718 42.510 0.048 0.000 2.334 54 c HN 0.367 8.557 8.230 0.118 0.111 0.559 55 N N 2.673 121.395 118.700 0.037 0.000 2.550 55 N HA 0.140 4.900 4.740 0.033 0.000 0.277 55 N C -2.213 173.310 175.510 0.022 0.000 1.595 55 N CA 0.525 53.594 53.050 0.030 0.000 0.888 55 N CB 0.625 39.129 38.487 0.028 0.000 1.424 55 N HN 0.621 9.021 8.380 0.032 0.000 0.501 56 T N 0.574 115.139 114.554 0.019 0.000 3.634 56 T HA 0.174 4.532 4.350 0.013 0.000 0.319 56 T C -1.929 172.775 174.700 0.008 0.000 0.773 56 T CA -0.209 61.898 62.100 0.013 0.000 1.085 56 T CB 1.655 70.529 68.868 0.011 0.000 1.025 56 T HN -0.588 7.664 8.240 0.020 0.000 0.483 57 D N 3.305 123.710 120.400 0.008 0.000 3.639 57 D HA -0.452 4.191 4.640 0.005 0.000 0.162 57 D C 1.460 177.757 176.300 -0.005 0.000 1.054 57 D CA 2.069 56.070 54.000 0.002 0.000 1.085 57 D CB -0.113 40.686 40.800 -0.001 0.000 0.547 57 D HN 0.147 8.524 8.370 0.011 0.000 0.595 58 R N 0.616 121.107 120.500 -0.015 0.000 2.555 58 R HA -0.367 3.947 4.340 -0.044 0.000 0.258 58 R C -0.924 175.355 176.300 -0.035 0.000 1.110 58 R CA 2.031 58.111 56.100 -0.034 0.000 1.034 58 R CB -0.176 30.101 30.300 -0.040 0.000 0.795 58 R HN 0.245 8.507 8.270 -0.013 0.000 0.526 59 c N -6.365 112.227 118.600 -0.013 0.000 3.498 59 c HA 0.348 4.908 4.570 -0.017 0.000 0.218 59 c C -1.741 172.359 174.090 0.016 0.000 1.284 59 c CA -3.012 53.314 56.329 -0.004 0.000 1.343 59 c CB -1.351 41.161 42.510 0.003 0.000 1.825 59 c HN 0.356 8.370 8.230 -0.005 0.213 0.518 60 N N 0.000 118.712 118.700 0.020 0.000 1.763 60 N HA 0.000 4.766 4.740 0.043 0.000 0.220 60 N CA 0.000 53.070 53.050 0.033 0.000 0.885 60 N CB 0.000 38.509 38.487 0.036 0.000 1.341 60 N HN 0.000 8.287 8.380 0.015 0.102 0.667