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 1chv_1_S DATA FIRST_RESID 1 DATA SEQUENCE LKcNKLVPLF YKTcPAGKNL cYKMFMVSNK MVPVKRGcID VcPKSSLLVK 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 4.366 4.340 0.044 0.000 0.249 1 L C 0.000 176.910 176.870 0.066 0.000 1.165 1 L CA 0.000 54.869 54.840 0.049 0.000 0.813 1 L CB 0.000 42.081 42.059 0.036 0.000 0.961 2 K N 0.629 121.078 120.400 0.081 0.000 2.294 2 K HA -0.064 4.377 4.320 0.092 -0.066 0.288 2 K C -0.826 175.876 176.600 0.170 0.000 1.072 2 K CA 0.576 56.934 56.287 0.117 0.000 0.960 2 K CB -2.252 30.332 32.500 0.141 0.000 1.043 2 K HN -0.392 8.182 8.250 0.076 -0.278 0.455 3 c N 2.547 121.239 118.600 0.153 0.000 3.239 3 c HA 0.076 4.768 4.570 0.202 0.000 0.317 3 c C -1.014 173.169 174.090 0.154 0.000 1.310 3 c CA -0.816 55.610 56.329 0.161 0.000 1.371 3 c CB 4.657 47.236 42.510 0.114 0.000 1.714 3 c HN 0.585 8.827 8.230 0.111 0.055 0.473 4 N N 3.761 122.565 118.700 0.173 0.000 2.406 4 N HA -0.106 4.727 4.740 0.156 0.000 0.269 4 N C -0.689 174.891 175.510 0.115 0.000 1.210 4 N CA -0.204 52.941 53.050 0.158 0.000 0.966 4 N CB -0.293 38.308 38.487 0.191 0.000 1.293 4 N HN 0.139 8.808 8.380 0.175 -0.184 0.491 5 K N 6.031 126.477 120.400 0.076 0.000 2.266 5 K HA -0.047 4.325 4.320 0.087 0.000 0.274 5 K C -0.514 176.107 176.600 0.036 0.000 1.090 5 K CA -0.354 55.969 56.287 0.060 0.000 0.925 5 K CB 0.124 32.644 32.500 0.033 0.000 1.225 5 K HN -0.000 8.284 8.250 0.058 0.000 0.458 6 L N 5.715 126.976 121.223 0.063 0.000 7.140 6 L HA -0.433 3.948 4.340 0.068 0.000 0.053 6 L C -2.367 174.526 176.870 0.039 0.000 1.700 6 L CA 2.366 57.232 54.840 0.044 0.000 1.567 6 L CB -0.665 41.399 42.059 0.009 0.000 2.821 6 L HN 0.122 8.411 8.230 0.098 0.000 1.118 7 V N -4.653 115.256 119.914 -0.008 0.000 3.442 7 V HA 0.346 4.512 4.120 0.077 0.000 0.205 7 V C -1.192 174.805 176.094 -0.161 0.000 1.320 7 V CA 1.861 64.167 62.300 0.009 0.000 1.306 7 V CB -0.084 31.773 31.823 0.056 0.000 1.267 7 V HN -0.152 8.020 8.190 -0.031 0.000 0.538 8 P HA -0.070 3.727 4.420 -1.039 0.000 0.230 8 P C 0.141 176.694 177.300 -1.244 0.000 1.158 8 P CA 1.744 64.371 63.100 -0.789 0.000 0.769 8 P CB -0.433 31.042 31.700 -0.375 0.000 0.807 9 L N 0.900 121.761 121.223 -0.603 0.000 2.533 9 L HA 0.083 4.142 4.340 -0.468 0.000 0.239 9 L C -1.286 175.423 176.870 -0.268 0.000 1.376 9 L CA -1.347 53.241 54.840 -0.419 0.000 1.240 9 L CB -2.271 39.674 42.059 -0.191 0.000 1.487 9 L HN -0.415 7.545 8.230 -0.374 0.045 0.419 10 F N 0.862 120.796 119.950 -0.026 0.000 2.504 10 F HA 0.017 4.659 4.527 0.103 -0.054 0.369 10 F C -0.084 175.665 175.800 -0.085 0.000 1.082 10 F CA -2.230 55.800 58.000 0.050 0.000 1.216 10 F CB -0.908 38.199 39.000 0.178 0.000 1.108 10 F HN -0.617 6.611 8.300 -1.617 0.102 0.554 11 Y N -2.271 118.152 120.300 0.205 0.000 2.602 11 Y HA -0.533 4.173 4.550 0.097 -0.098 0.062 11 Y C -1.643 174.311 175.900 0.091 0.000 1.773 11 Y CA -0.044 58.128 58.100 0.121 0.000 1.344 11 Y CB -1.957 36.563 38.460 0.100 0.000 1.990 11 Y HN 0.053 8.751 8.280 0.380 -0.190 0.270 12 K N 4.071 124.506 120.400 0.058 0.000 2.571 12 K HA 0.249 4.604 4.320 0.058 0.000 0.289 12 K C -1.224 175.404 176.600 0.047 0.000 1.028 12 K CA -1.837 54.463 56.287 0.022 0.000 0.895 12 K CB 3.519 35.995 32.500 -0.039 0.000 1.534 12 K HN -0.414 7.925 8.250 0.092 -0.033 0.421 13 T N 0.284 114.857 114.554 0.033 0.000 2.680 13 T HA -0.128 4.250 4.350 0.046 0.000 0.314 13 T C -0.518 174.196 174.700 0.022 0.000 1.045 13 T CA 0.674 62.794 62.100 0.032 0.000 1.025 13 T CB 0.520 69.403 68.868 0.025 0.000 1.000 13 T HN 0.065 8.320 8.240 0.025 0.000 0.535 14 c N -0.207 118.404 118.600 0.018 0.000 2.888 14 c HA 0.384 4.958 4.570 0.006 0.000 0.308 14 c C -2.081 172.010 174.090 0.001 0.000 1.213 14 c CA -1.238 55.096 56.329 0.009 0.000 1.461 14 c CB 2.527 45.045 42.510 0.012 0.000 1.934 14 c HN 0.405 8.645 8.230 0.017 0.000 0.474 15 P HA 0.162 4.579 4.420 -0.006 0.000 0.293 15 P C -1.054 176.239 177.300 -0.011 0.000 1.313 15 P CA -0.260 62.835 63.100 -0.009 0.000 0.787 15 P CB -0.025 31.668 31.700 -0.013 0.000 0.910 16 A N 4.380 127.195 122.820 -0.008 0.000 5.625 16 A HA -0.209 4.107 4.320 -0.006 0.000 0.245 16 A C -0.391 177.187 177.584 -0.009 0.000 2.306 16 A CA 0.718 52.750 52.037 -0.009 0.000 0.708 16 A CB -1.211 17.782 19.000 -0.012 0.000 0.971 16 A HN -0.160 7.987 8.150 -0.004 0.000 0.335 17 G N -0.944 107.848 108.800 -0.012 0.000 3.506 17 G HA2 0.010 4.039 3.960 -0.009 0.000 0.268 17 G HA3 0.010 3.962 3.960 -0.013 0.000 0.268 17 G C -1.457 173.431 174.900 -0.020 0.000 0.959 17 G CA -0.119 44.974 45.100 -0.013 0.000 1.823 17 G HN 0.120 8.402 8.290 -0.013 0.000 0.615 18 K N 2.836 123.224 120.400 -0.020 0.000 2.483 18 K HA 0.552 5.074 4.320 -0.038 -0.225 0.256 18 K C -1.155 175.433 176.600 -0.019 0.000 0.961 18 K CA -1.627 54.642 56.287 -0.030 0.000 0.873 18 K CB 1.653 34.131 32.500 -0.036 0.000 1.107 18 K HN -0.560 7.622 8.250 -0.013 0.060 0.432 19 N N 1.737 120.426 118.700 -0.018 0.000 2.638 19 N HA 0.068 4.807 4.740 -0.002 0.000 0.220 19 N C -0.616 174.898 175.510 0.006 0.000 1.031 19 N CA 0.937 53.984 53.050 -0.005 0.000 1.062 19 N CB 1.273 39.756 38.487 -0.007 0.000 1.406 19 N HN -0.184 8.412 8.380 -0.028 -0.234 0.495 20 L N -0.871 120.356 121.223 0.007 0.000 2.379 20 L HA 0.001 4.357 4.340 0.026 0.000 0.269 20 L C -0.166 176.732 176.870 0.047 0.000 1.084 20 L CA -0.131 54.724 54.840 0.026 0.000 0.802 20 L CB 0.987 43.063 42.059 0.029 0.000 1.175 20 L HN -0.450 7.778 8.230 -0.004 0.000 0.448 21 c N 3.686 122.327 118.600 0.069 0.000 2.200 21 c HA 0.176 4.814 4.570 0.112 0.000 0.328 21 c C -1.031 173.156 174.090 0.160 0.000 1.148 21 c CA -0.425 55.969 56.329 0.108 0.000 1.624 21 c CB -2.632 39.932 42.510 0.090 0.000 2.167 21 c HN 0.485 8.749 8.230 0.058 0.000 0.484 22 Y N 6.771 127.081 120.300 0.017 0.000 2.279 22 Y HA -0.114 4.458 4.550 0.036 0.000 0.350 22 Y C -2.245 173.701 175.900 0.076 0.000 1.288 22 Y CA -0.255 57.859 58.100 0.024 0.000 1.547 22 Y CB 1.289 39.718 38.460 -0.053 0.000 1.381 22 Y HN -0.269 8.158 8.280 0.244 0.000 0.630 23 K N -2.007 118.141 120.400 -0.421 0.000 2.622 23 K HA 0.272 4.237 4.320 -0.924 -0.199 0.263 23 K C -1.778 174.586 176.600 -0.393 0.000 0.947 23 K CA -1.083 54.872 56.287 -0.553 0.000 0.885 23 K CB 2.535 34.989 32.500 -0.076 0.000 1.362 23 K HN -0.281 7.708 8.250 -0.436 0.000 0.413 24 M N 1.988 121.376 119.600 -0.354 0.000 2.628 24 M HA -0.126 4.454 4.480 0.166 0.000 0.326 24 M C -1.101 175.211 176.300 0.020 0.000 1.613 24 M CA 1.224 56.507 55.300 -0.028 0.000 1.387 24 M CB -0.560 32.034 32.600 -0.009 0.000 1.761 24 M HN 0.839 8.772 8.290 -0.411 0.111 0.459 25 F N 7.311 127.158 119.950 -0.171 0.000 2.605 25 F HA 0.157 4.626 4.527 -0.095 0.000 0.352 25 F C -1.962 173.764 175.800 -0.124 0.000 1.236 25 F CA -1.760 56.161 58.000 -0.131 0.000 1.267 25 F CB -0.383 38.540 39.000 -0.129 0.000 1.632 25 F HN 0.335 8.635 8.300 0.001 0.000 0.639 26 M N 4.952 124.349 119.600 -0.338 0.000 2.188 26 M HA 0.115 4.612 4.480 -0.249 -0.167 0.354 26 M C -0.072 175.934 176.300 -0.490 0.000 1.342 26 M CA 0.309 55.418 55.300 -0.318 0.000 1.117 26 M CB 0.783 33.270 32.600 -0.188 0.000 1.670 26 M HN -0.421 7.715 8.290 -0.255 0.000 0.466 27 V N 4.214 123.886 119.914 -0.404 0.000 2.725 27 V HA -0.096 3.715 4.120 -0.516 0.000 0.247 27 V C 1.459 177.430 176.094 -0.205 0.000 1.058 27 V CA 1.584 63.670 62.300 -0.356 0.000 1.080 27 V CB -0.692 30.997 31.823 -0.223 0.000 0.713 27 V HN 0.579 8.593 8.190 -0.294 0.000 0.465 28 S N 0.844 116.453 115.700 -0.151 0.000 2.354 28 S HA -0.284 4.134 4.470 -0.088 0.000 0.219 28 S C 0.853 175.403 174.600 -0.084 0.000 1.035 28 S CA 2.937 61.078 58.200 -0.097 0.000 1.037 28 S CB 0.020 63.174 63.200 -0.077 0.000 0.956 28 S HN 0.159 8.377 8.310 -0.153 0.000 0.428 29 N N 0.215 118.866 118.700 -0.082 0.000 2.300 29 N HA -0.088 4.623 4.740 -0.049 0.000 0.179 29 N C -0.348 175.127 175.510 -0.059 0.000 1.016 29 N CA 1.156 54.171 53.050 -0.060 0.000 0.876 29 N CB 0.046 38.503 38.487 -0.050 0.000 0.979 29 N HN 0.065 8.390 8.380 -0.092 0.000 0.432 30 K N -3.785 116.568 120.400 -0.078 0.000 2.658 30 K HA 0.087 4.368 4.320 -0.065 0.000 0.293 30 K C -2.331 174.191 176.600 -0.129 0.000 1.026 30 K CA -1.178 55.062 56.287 -0.077 0.000 0.871 30 K CB 3.166 35.635 32.500 -0.052 0.000 1.524 30 K HN -0.895 7.247 8.250 -0.101 0.047 0.400 31 M N 1.252 120.772 119.600 -0.133 0.000 2.628 31 M HA -0.127 4.248 4.480 -0.379 -0.121 0.326 31 M C -0.294 175.899 176.300 -0.177 0.000 1.613 31 M CA -0.715 54.449 55.300 -0.226 0.000 1.387 31 M CB -1.517 31.005 32.600 -0.130 0.000 1.761 31 M HN 0.197 8.436 8.290 -0.086 0.000 0.459 32 V N 8.302 128.088 119.914 -0.213 0.000 2.239 32 V HA 0.378 4.453 4.120 -0.075 0.000 0.267 32 V C -2.402 173.614 176.094 -0.130 0.000 1.056 32 V CA -3.630 58.595 62.300 -0.125 0.000 0.830 32 V CB 1.117 32.881 31.823 -0.099 0.000 1.090 32 V HN 0.524 8.533 8.190 -0.303 0.000 0.459 33 P HA -0.037 4.612 4.420 0.009 -0.224 0.256 33 P C 0.445 177.741 177.300 -0.007 0.000 1.189 33 P CA -0.194 62.910 63.100 0.007 0.000 0.808 33 P CB -0.524 31.219 31.700 0.072 0.000 0.793 34 V N 5.156 125.057 119.914 -0.022 0.000 2.262 34 V HA -0.356 3.762 4.120 -0.002 0.000 0.192 34 V C 0.317 176.420 176.094 0.015 0.000 0.934 34 V CA 1.730 64.026 62.300 -0.005 0.000 1.098 34 V CB -0.138 31.685 31.823 -0.001 0.000 0.691 34 V HN 0.186 8.353 8.190 -0.037 0.000 0.468 35 K N 0.688 121.104 120.400 0.026 0.000 2.339 35 K HA -0.000 4.370 4.320 0.084 0.000 0.286 35 K C -0.785 175.824 176.600 0.015 0.000 1.050 35 K CA -0.189 56.143 56.287 0.076 0.000 0.956 35 K CB 0.209 32.815 32.500 0.176 0.000 0.990 35 K HN 0.082 8.337 8.250 0.008 0.000 0.475 36 R N 1.737 122.292 120.500 0.093 0.000 2.573 36 R HA 0.257 4.767 4.340 0.075 -0.125 0.272 36 R C -0.482 175.978 176.300 0.268 0.000 1.009 36 R CA -0.586 55.596 56.100 0.137 0.000 1.059 36 R CB 2.378 32.749 30.300 0.118 0.000 1.112 36 R HN 0.480 8.812 8.270 0.103 0.000 0.517 37 G N -1.681 107.316 108.800 0.328 0.000 2.335 37 G HA2 -0.198 3.938 3.960 0.156 0.000 0.592 37 G HA3 -0.198 3.873 3.960 0.185 0.000 0.592 37 G C -1.545 173.459 174.900 0.173 0.000 1.442 37 G CA -0.807 44.425 45.100 0.221 0.000 0.976 37 G HN 0.092 8.491 8.290 0.351 0.101 0.652 38 c N 2.063 120.705 118.600 0.069 0.000 2.597 38 c HA -0.032 4.701 4.570 0.005 -0.160 0.412 38 c C 0.650 174.679 174.090 -0.103 0.000 1.348 38 c CA 1.383 57.709 56.329 -0.005 0.000 1.769 38 c CB -1.542 40.967 42.510 -0.001 0.000 2.641 38 c HN 0.409 8.680 8.230 0.068 0.000 0.612 39 I N -0.926 119.551 120.570 -0.155 0.000 1.208 39 I HA -0.058 4.018 4.170 -0.156 0.000 0.341 39 I C -1.844 174.162 176.117 -0.185 0.000 0.391 39 I CA 0.391 61.555 61.300 -0.227 0.000 3.299 39 I CB 0.936 38.690 38.000 -0.409 0.000 1.593 39 I HN -0.195 7.957 8.210 -0.098 0.000 0.543 40 D N -1.959 118.303 120.400 -0.231 0.000 1.520 40 D HA 0.026 4.603 4.640 -0.105 0.000 0.776 40 D C -1.150 175.068 176.300 -0.138 0.000 0.570 40 D CA 0.518 54.435 54.000 -0.139 0.000 1.290 40 D CB 2.403 43.147 40.800 -0.093 0.000 1.181 40 D HN -0.047 8.111 8.370 -0.354 0.000 0.425 41 V N 2.515 122.306 119.914 -0.205 0.000 2.475 41 V HA -0.201 3.847 4.120 -0.120 0.000 0.292 41 V C -0.737 175.232 176.094 -0.208 0.000 1.003 41 V CA 1.681 63.861 62.300 -0.201 0.000 1.120 41 V CB -0.240 31.452 31.823 -0.218 0.000 0.937 41 V HN -0.175 7.875 8.190 -0.233 0.000 0.476 42 c N 7.813 126.361 118.600 -0.086 0.000 2.646 42 c HA 0.227 4.821 4.570 0.040 0.000 0.428 42 c C -2.441 171.727 174.090 0.131 0.000 1.492 42 c CA 0.122 56.463 56.329 0.019 0.000 2.538 42 c CB -0.877 41.651 42.510 0.030 0.000 2.609 42 c HN 0.273 8.468 8.230 -0.059 0.000 0.594 43 P HA 0.194 4.702 4.420 0.145 0.000 0.320 43 P C -0.812 176.623 177.300 0.224 0.000 1.402 43 P CA 0.221 63.407 63.100 0.143 0.000 0.873 43 P CB 0.237 31.982 31.700 0.075 0.000 2.179 44 K N -3.704 116.781 120.400 0.141 0.000 1.970 44 K HA -0.314 4.053 4.320 0.079 0.000 0.407 44 K C -0.549 176.104 176.600 0.088 0.000 1.724 44 K CA 1.315 57.674 56.287 0.119 0.000 0.807 44 K CB -0.910 31.678 32.500 0.145 0.000 1.153 44 K HN 0.164 8.473 8.250 0.098 0.000 0.789 45 S N -1.453 114.276 115.700 0.048 0.000 2.563 45 S HA 0.232 4.654 4.470 -0.080 0.000 0.279 45 S C -0.835 173.758 174.600 -0.011 0.000 1.155 45 S CA -0.116 58.074 58.200 -0.017 0.000 0.928 45 S CB 2.302 65.495 63.200 -0.013 0.000 1.107 45 S HN -0.060 8.284 8.310 0.058 0.000 0.462 46 S N 5.245 120.910 115.700 -0.058 0.000 2.289 46 S HA 0.116 4.588 4.470 0.003 0.000 0.193 46 S C 0.007 174.590 174.600 -0.029 0.000 1.002 46 S CA 0.957 59.142 58.200 -0.025 0.000 0.951 46 S CB 1.295 64.485 63.200 -0.017 0.000 0.920 46 S HN 0.196 8.302 8.310 -0.146 0.117 0.502 47 L N -1.390 119.804 121.223 -0.049 0.000 1.437 47 L HA 0.005 4.328 4.340 -0.029 0.000 0.055 47 L C -0.217 176.620 176.870 -0.055 0.000 1.657 47 L CA 0.976 55.794 54.840 -0.036 0.000 1.024 47 L CB -0.382 41.665 42.059 -0.021 0.000 1.934 47 L HN -0.419 7.831 8.230 -0.080 -0.068 0.411 48 L N -1.273 119.918 121.223 -0.054 0.000 2.447 48 L HA -0.160 4.135 4.340 -0.075 0.000 0.225 48 L C -0.514 176.291 176.870 -0.108 0.000 1.148 48 L CA 1.831 56.629 54.840 -0.070 0.000 0.808 48 L CB -0.281 41.748 42.059 -0.050 0.000 0.928 48 L HN -0.140 8.067 8.230 -0.038 0.000 0.448 49 V N -5.258 114.564 119.914 -0.154 0.000 2.722 49 V HA 0.133 4.096 4.120 -0.262 0.000 0.260 49 V C -1.095 174.652 176.094 -0.577 0.000 0.941 49 V CA -2.344 59.767 62.300 -0.314 0.000 0.888 49 V CB -0.473 31.212 31.823 -0.231 0.000 1.059 49 V HN -0.567 7.553 8.190 -0.125 -0.006 0.486 50 K N 4.745 124.910 120.400 -0.391 0.000 2.140 50 K HA 0.147 4.177 4.320 -0.484 0.000 0.237 50 K C -1.686 174.533 176.600 -0.636 0.000 1.045 50 K CA -0.495 55.554 56.287 -0.398 0.000 0.896 50 K CB 1.114 33.566 32.500 -0.079 0.000 1.122 50 K HN -0.030 8.112 8.250 -0.180 0.000 0.503 51 Y N -5.383 114.939 120.300 0.038 0.000 2.492 51 Y HA 0.519 5.209 4.550 0.021 -0.127 0.346 51 Y C -0.044 175.778 175.900 -0.131 0.000 0.997 51 Y CA -1.472 56.621 58.100 -0.012 0.000 1.025 51 Y CB 3.492 41.977 38.460 0.042 0.000 1.263 51 Y HN 0.050 8.324 8.280 -0.010 0.000 0.454 52 V N 3.453 123.318 119.914 -0.082 0.000 2.275 52 V HA 0.257 4.248 4.120 -0.215 0.000 0.272 52 V C -1.511 174.553 176.094 -0.050 0.000 1.028 52 V CA -1.577 60.590 62.300 -0.222 0.000 0.810 52 V CB -0.286 31.232 31.823 -0.508 0.000 1.043 52 V HN 0.210 8.403 8.190 0.005 0.000 0.453 53 c N 6.397 125.003 118.600 0.010 0.000 2.656 53 c HA -0.053 4.570 4.570 0.088 0.000 0.391 53 c C -0.256 173.842 174.090 0.013 0.000 1.300 53 c CA 0.636 56.993 56.329 0.047 0.000 2.302 53 c CB 0.081 42.623 42.510 0.053 0.000 2.655 53 c HN 0.427 8.662 8.230 0.008 0.000 0.656 54 c N 0.162 118.779 118.600 0.029 0.000 3.046 54 c HA 0.350 4.922 4.570 0.004 0.000 0.388 54 c C -0.340 173.765 174.090 0.024 0.000 1.041 54 c CA -1.423 54.915 56.329 0.015 0.000 1.241 54 c CB 2.291 44.807 42.510 0.009 0.000 1.638 54 c HN 0.154 8.414 8.230 0.051 0.000 0.539 55 N N 2.138 120.847 118.700 0.014 0.000 2.439 55 N HA -0.086 4.665 4.740 0.019 0.000 0.176 55 N C -0.188 175.329 175.510 0.012 0.000 1.029 55 N CA 1.507 54.566 53.050 0.014 0.000 0.886 55 N CB -0.499 37.993 38.487 0.008 0.000 1.057 55 N HN 0.288 8.672 8.380 0.007 0.000 0.437 56 T N 3.310 117.868 114.554 0.006 0.000 2.853 56 T HA 0.021 4.373 4.350 0.004 0.000 0.298 56 T C -0.435 174.269 174.700 0.007 0.000 0.978 56 T CA 0.113 62.215 62.100 0.003 0.000 1.152 56 T CB 0.611 69.476 68.868 -0.004 0.000 0.914 56 T HN -0.467 7.775 8.240 0.003 0.000 0.539 57 D N 1.304 121.709 120.400 0.008 0.000 2.265 57 D HA -0.240 4.490 4.640 0.034 -0.070 0.208 57 D C 0.252 176.559 176.300 0.012 0.000 0.977 57 D CA 2.111 56.124 54.000 0.021 0.000 0.871 57 D CB 0.500 41.320 40.800 0.032 0.000 0.925 57 D HN 0.218 8.591 8.370 0.004 0.000 0.485 58 R N -1.648 118.843 120.500 -0.016 0.000 2.278 58 R HA 0.077 4.401 4.340 -0.027 0.000 0.322 58 R C -0.900 175.391 176.300 -0.015 0.000 1.058 58 R CA -0.017 56.063 56.100 -0.034 0.000 0.991 58 R CB -1.245 29.008 30.300 -0.079 0.000 1.140 58 R HN -0.370 7.857 8.270 -0.020 0.032 0.518 59 c N -0.612 117.992 118.600 0.007 0.000 3.772 59 c HA 0.365 4.936 4.570 0.002 0.000 0.293 59 c C -0.725 173.386 174.090 0.035 0.000 1.659 59 c CA -1.298 55.038 56.329 0.012 0.000 1.810 59 c CB 0.244 42.758 42.510 0.007 0.000 3.059 59 c HN 0.735 8.978 8.230 0.022 0.000 0.617 60 N N 0.000 118.728 118.700 0.046 0.000 1.763 60 N HA 0.000 4.787 4.740 0.079 0.000 0.220 60 N CA 0.000 53.097 53.050 0.078 0.000 0.885 60 N CB 0.000 38.548 38.487 0.102 0.000 1.341 60 N HN 0.000 8.399 8.380 0.032 0.000 0.667