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 2crt_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcNKLVPLF YKTcPAGKNL cYKMFMVATP KVPVKRGcID 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 4.336 4.340 -0.007 0.000 0.249 1 L C 0.000 176.869 176.870 -0.002 0.000 1.165 1 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 1 L CB 0.000 42.064 42.059 0.008 0.000 0.961 2 K N -3.350 117.052 120.400 0.004 0.000 2.543 2 K HA 1.017 5.512 4.320 0.026 -0.161 0.255 2 K C -0.946 175.684 176.600 0.051 0.000 0.934 2 K CA -1.087 55.209 56.287 0.016 0.000 0.810 2 K CB 2.378 34.857 32.500 -0.035 0.000 1.315 2 K HN 0.015 8.269 8.250 0.006 0.000 0.433 3 c N -0.519 118.126 118.600 0.076 0.000 3.319 3 c HA 0.411 5.024 4.570 0.071 0.000 0.344 3 c C -1.637 172.526 174.090 0.122 0.000 3.068 3 c CA -2.769 53.606 56.329 0.077 0.000 1.790 3 c CB 2.233 44.766 42.510 0.038 0.000 3.186 3 c HN 0.473 8.749 8.230 0.076 0.000 0.483 4 N N -0.562 118.180 118.700 0.070 0.000 2.296 4 N HA 0.547 5.551 4.740 0.119 -0.193 0.294 4 N C -1.112 174.403 175.510 0.009 0.000 1.033 4 N CA -0.376 52.715 53.050 0.068 0.000 0.839 4 N CB 2.442 40.957 38.487 0.046 0.000 1.395 4 N HN -0.013 8.386 8.380 0.032 0.000 0.479 5 K N 2.680 123.086 120.400 0.010 0.000 2.632 5 K HA 0.252 4.679 4.320 -0.064 -0.146 0.267 5 K C -0.282 176.301 176.600 -0.028 0.000 1.028 5 K CA -1.842 54.426 56.287 -0.031 0.000 1.045 5 K CB 2.137 34.620 32.500 -0.028 0.000 1.400 5 K HN 0.336 8.508 8.250 0.035 0.098 0.522 6 L N -5.105 116.094 121.223 -0.040 0.000 3.174 6 L HA 0.415 4.751 4.340 -0.008 0.000 0.283 6 L C -0.249 176.608 176.870 -0.020 0.000 1.187 6 L CA 1.281 56.105 54.840 -0.027 0.000 1.018 6 L CB -0.083 41.946 42.059 -0.051 0.000 1.433 6 L HN 0.257 8.455 8.230 -0.053 0.000 0.593 7 V N 3.388 123.283 119.914 -0.032 0.000 3.324 7 V HA 0.238 4.343 4.120 -0.025 0.000 0.192 7 V C -0.001 176.065 176.094 -0.048 0.000 1.223 7 V CA -0.166 62.114 62.300 -0.034 0.000 1.400 7 V CB -1.477 30.325 31.823 -0.036 0.000 1.277 7 V HN -0.385 7.782 8.190 -0.039 0.000 0.486 8 P HA 0.133 4.498 4.420 -0.093 0.000 0.253 8 P C -1.552 175.631 177.300 -0.195 0.000 1.508 8 P CA 0.883 63.921 63.100 -0.103 0.000 0.883 8 P CB -0.624 31.027 31.700 -0.082 0.000 1.519 9 L N -4.437 116.642 121.223 -0.240 0.000 2.429 9 L HA 0.005 3.827 4.340 -0.864 0.000 0.275 9 L C -1.409 175.174 176.870 -0.478 0.000 0.673 9 L CA 0.066 54.571 54.840 -0.558 0.000 1.186 9 L CB 0.695 42.523 42.059 -0.386 0.000 1.656 9 L HN -0.939 7.132 8.230 -0.138 0.076 0.349 10 F N -5.439 114.329 119.950 -0.302 0.000 1.965 10 F HA 0.281 4.646 4.527 -0.270 0.000 0.237 10 F C -0.959 174.642 175.800 -0.332 0.000 1.132 10 F CA -0.528 57.214 58.000 -0.430 0.000 1.272 10 F CB 0.964 39.494 39.000 -0.784 0.000 1.657 10 F HN -0.324 7.673 8.300 -0.506 0.000 0.525 11 Y N -4.855 115.556 120.300 0.186 0.000 2.699 11 Y HA 0.919 5.605 4.550 0.068 -0.095 0.326 11 Y C -0.598 175.321 175.900 0.032 0.000 1.141 11 Y CA -3.456 54.694 58.100 0.084 0.000 1.246 11 Y CB 2.210 40.718 38.460 0.080 0.000 1.426 11 Y HN -0.562 6.997 8.280 -1.201 0.000 0.559 12 K N -1.630 118.943 120.400 0.288 0.000 2.562 12 K HA 0.137 4.556 4.320 0.165 0.000 0.267 12 K C -1.934 174.710 176.600 0.072 0.000 0.938 12 K CA -0.761 55.614 56.287 0.147 0.000 0.840 12 K CB 4.264 36.816 32.500 0.086 0.000 1.390 12 K HN 0.352 8.755 8.250 0.256 0.000 0.428 13 T N 3.760 118.335 114.554 0.034 0.000 2.767 13 T HA 0.586 5.165 4.350 0.003 -0.227 0.284 13 T C -0.334 174.376 174.700 0.016 0.000 0.973 13 T CA -0.692 61.412 62.100 0.007 0.000 0.996 13 T CB 0.517 69.374 68.868 -0.018 0.000 0.927 13 T HN 0.124 8.387 8.240 0.038 0.000 0.456 14 c N 6.086 124.697 118.600 0.018 0.000 3.401 14 c HA 0.637 5.220 4.570 0.021 0.000 0.204 14 c C -1.662 172.438 174.090 0.016 0.000 1.522 14 c CA -4.515 51.828 56.329 0.023 0.000 1.409 14 c CB -1.447 41.086 42.510 0.038 0.000 1.967 14 c HN 0.464 8.703 8.230 0.016 0.000 0.496 15 P HA -0.052 4.371 4.420 0.004 0.000 0.214 15 P C -0.118 177.185 177.300 0.005 0.000 1.167 15 P CA 2.246 65.348 63.100 0.004 0.000 0.882 15 P CB -0.012 31.687 31.700 -0.003 0.000 0.777 16 A N -2.409 120.414 122.820 0.004 0.000 2.044 16 A HA 0.002 4.324 4.320 0.003 0.000 0.213 16 A C 2.353 179.941 177.584 0.007 0.000 1.169 16 A CA 1.270 53.310 52.037 0.004 0.000 0.724 16 A CB -0.265 18.736 19.000 0.002 0.000 0.840 16 A HN -0.326 7.826 8.150 0.004 0.000 0.463 17 G N -1.570 107.237 108.800 0.011 0.000 2.414 17 G HA2 -0.134 3.834 3.960 0.013 0.000 0.215 17 G HA3 -0.134 3.838 3.960 0.019 0.000 0.215 17 G C 0.147 175.058 174.900 0.018 0.000 1.188 17 G CA 0.933 46.042 45.100 0.016 0.000 0.783 17 G HN -0.014 8.283 8.290 0.011 0.000 0.537 18 K N -3.654 116.759 120.400 0.022 0.000 1.720 18 K HA 0.307 5.019 4.320 0.015 -0.383 0.280 18 K C -2.106 174.505 176.600 0.018 0.000 0.884 18 K CA -1.676 54.625 56.287 0.023 0.000 0.689 18 K CB 2.508 35.033 32.500 0.042 0.000 2.795 18 K HN -0.815 7.340 8.250 0.022 0.109 0.998 19 N N -3.690 115.023 118.700 0.021 0.000 1.910 19 N HA 0.070 4.819 4.740 0.014 0.000 0.254 19 N C -1.407 174.116 175.510 0.022 0.000 1.331 19 N CA 0.301 53.361 53.050 0.015 0.000 0.775 19 N CB 2.172 40.663 38.487 0.005 0.000 1.288 19 N HN -0.170 8.227 8.380 0.029 0.000 0.522 20 L N -1.393 119.850 121.223 0.034 0.000 2.279 20 L HA 0.431 4.927 4.340 0.035 -0.135 0.262 20 L C -1.864 175.063 176.870 0.095 0.000 1.019 20 L CA -0.984 53.884 54.840 0.047 0.000 0.823 20 L CB 4.548 46.623 42.059 0.027 0.000 1.358 20 L HN -0.604 7.647 8.230 0.036 0.000 0.432 21 c N -0.588 118.071 118.600 0.099 0.000 2.356 21 c HA 0.794 5.674 4.570 0.148 -0.221 0.324 21 c C -0.317 173.855 174.090 0.137 0.000 1.167 21 c CA -0.926 55.470 56.329 0.111 0.000 1.420 21 c CB -0.554 41.985 42.510 0.047 0.000 2.036 21 c HN 0.190 8.463 8.230 0.072 0.000 0.435 22 Y N 2.937 123.222 120.300 -0.024 0.000 2.534 22 Y HA 0.718 5.433 4.550 -0.042 -0.191 0.329 22 Y C -1.825 174.049 175.900 -0.044 0.000 1.154 22 Y CA -3.978 54.102 58.100 -0.032 0.000 1.192 22 Y CB 2.413 40.858 38.460 -0.025 0.000 1.275 22 Y HN 0.144 8.734 8.280 0.517 0.000 0.491 23 K N -1.254 119.043 120.400 -0.170 0.000 2.295 23 K HA 0.567 4.666 4.320 -0.566 -0.119 0.239 23 K C -1.098 175.346 176.600 -0.260 0.000 0.991 23 K CA -1.559 54.478 56.287 -0.418 0.000 0.845 23 K CB 4.161 36.369 32.500 -0.488 0.000 1.197 23 K HN 0.146 8.401 8.250 0.089 0.048 0.441 24 M N 0.804 120.136 119.600 -0.446 0.000 2.106 24 M HA 0.413 5.249 4.480 0.185 -0.245 0.241 24 M C -1.578 174.650 176.300 -0.121 0.000 0.946 24 M CA -0.540 54.711 55.300 -0.081 0.000 1.024 24 M CB 2.285 34.908 32.600 0.039 0.000 2.191 24 M HN 0.347 8.249 8.290 -0.646 0.000 0.429 25 F N 0.871 120.856 119.950 0.059 0.000 2.461 25 F HA 0.841 5.574 4.527 0.021 -0.193 0.337 25 F C -0.668 175.147 175.800 0.025 0.000 1.079 25 F CA -4.040 53.979 58.000 0.032 0.000 1.032 25 F CB 1.977 40.995 39.000 0.030 0.000 1.327 25 F HN 0.125 9.025 8.300 1.000 0.000 0.491 26 M N -2.123 117.627 119.600 0.250 0.000 2.395 26 M HA 0.500 5.252 4.480 0.110 -0.206 0.307 26 M C -0.705 175.640 176.300 0.075 0.000 1.091 26 M CA -0.477 54.897 55.300 0.122 0.000 0.919 26 M CB 3.833 36.482 32.600 0.081 0.000 1.662 26 M HN 0.473 8.821 8.290 0.268 0.103 0.440 27 V N 3.323 123.258 119.914 0.036 0.000 3.427 27 V HA 0.083 4.203 4.120 0.001 0.000 0.305 27 V C 0.018 176.116 176.094 0.006 0.000 1.412 27 V CA -0.863 61.440 62.300 0.005 0.000 1.086 27 V CB -0.355 31.457 31.823 -0.018 0.000 0.964 27 V HN 0.425 8.514 8.190 0.035 0.122 0.439 28 A N 0.278 123.106 122.820 0.013 0.000 2.067 28 A HA -0.303 4.020 4.320 0.005 0.000 0.224 28 A C -0.089 177.499 177.584 0.006 0.000 1.172 28 A CA 2.522 54.564 52.037 0.009 0.000 0.662 28 A CB -0.001 19.006 19.000 0.013 0.000 0.814 28 A HN 0.057 8.162 8.150 0.022 0.058 0.468 29 T N -9.169 105.389 114.554 0.007 0.000 3.572 29 T HA -0.027 4.323 4.350 -0.000 0.000 0.138 29 T C -2.419 172.284 174.700 0.004 0.000 0.580 29 T CA 0.043 62.145 62.100 0.004 0.000 0.796 29 T CB -0.835 68.036 68.868 0.005 0.000 0.756 29 T HN -0.504 7.683 8.240 0.011 0.059 0.249 30 P HA 0.139 4.563 4.420 0.008 0.000 0.256 30 P C -0.953 176.360 177.300 0.022 0.000 1.689 30 P CA -0.840 62.268 63.100 0.013 0.000 1.124 30 P CB -1.010 30.700 31.700 0.016 0.000 1.766 31 K N 0.923 121.330 120.400 0.010 0.000 2.572 31 K HA -0.286 4.276 4.320 0.016 -0.233 0.273 31 K C -0.552 176.091 176.600 0.073 0.000 0.990 31 K CA 1.158 57.455 56.287 0.017 0.000 1.097 31 K CB -0.345 32.135 32.500 -0.034 0.000 0.819 31 K HN -0.179 8.069 8.250 -0.003 0.000 0.482 32 V N 2.450 122.449 119.914 0.142 0.000 2.852 32 V HA 0.257 4.461 4.120 0.140 0.000 0.300 32 V C -2.568 173.665 176.094 0.231 0.000 1.205 32 V CA -3.561 58.832 62.300 0.155 0.000 0.940 32 V CB 4.087 35.963 31.823 0.088 0.000 1.047 32 V HN -0.089 8.202 8.190 0.169 0.000 0.429 33 P HA 0.073 4.422 4.420 -0.118 0.000 0.276 33 P C -1.997 175.276 177.300 -0.046 0.000 1.253 33 P CA -0.053 63.049 63.100 0.003 0.000 0.766 33 P CB 0.157 31.832 31.700 -0.041 0.000 0.845 34 V N 4.662 124.522 119.914 -0.090 0.000 3.013 34 V HA 0.110 4.209 4.120 -0.034 0.000 0.238 34 V C -0.151 175.883 176.094 -0.101 0.000 1.161 34 V CA 0.397 62.663 62.300 -0.056 0.000 1.170 34 V CB 2.034 33.853 31.823 -0.006 0.000 0.917 34 V HN 0.598 8.582 8.190 -0.152 0.115 0.478 35 K N -0.085 120.214 120.400 -0.170 0.000 2.501 35 K HA 0.227 4.449 4.320 -0.163 0.000 0.252 35 K C -2.706 173.666 176.600 -0.380 0.000 0.934 35 K CA -0.848 55.317 56.287 -0.203 0.000 0.797 35 K CB 3.133 35.562 32.500 -0.119 0.000 1.270 35 K HN -0.270 7.747 8.250 -0.209 0.107 0.431 36 R N 1.777 122.049 120.500 -0.380 0.000 2.518 36 R HA 0.785 4.927 4.340 -0.717 -0.232 0.296 36 R C -1.170 174.897 176.300 -0.388 0.000 1.080 36 R CA -1.456 54.356 56.100 -0.480 0.000 0.922 36 R CB 2.972 33.080 30.300 -0.320 0.000 1.184 36 R HN 0.290 8.399 8.270 -0.269 0.000 0.445 37 G N 0.984 109.468 108.800 -0.528 0.000 3.039 37 G HA2 0.265 4.162 3.960 -0.105 0.000 0.202 37 G HA3 0.265 4.169 3.960 -0.093 0.000 0.202 37 G C -3.316 171.592 174.900 0.013 0.000 1.151 37 G CA -0.368 44.630 45.100 -0.169 0.000 0.836 37 G HN -0.036 7.619 8.290 -1.058 0.000 0.598 38 c N 0.454 119.155 118.600 0.169 0.000 2.408 38 c HA 0.902 5.819 4.570 0.223 -0.214 0.321 38 c C -1.484 172.752 174.090 0.244 0.000 1.245 38 c CA -0.460 55.992 56.329 0.205 0.000 1.523 38 c CB 0.777 43.348 42.510 0.102 0.000 2.178 38 c HN 0.151 8.471 8.230 0.152 0.000 0.488 39 I N 2.415 123.095 120.570 0.183 0.000 3.074 39 I HA 0.361 4.542 4.170 0.018 0.000 0.310 39 I C -2.296 173.803 176.117 -0.030 0.000 1.153 39 I CA -1.847 59.451 61.300 -0.004 0.000 0.993 39 I CB 4.609 42.407 38.000 -0.337 0.000 1.237 39 I HN 0.015 8.246 8.210 0.204 0.102 0.443 40 D N 4.619 124.990 120.400 -0.049 0.000 2.349 40 D HA 0.187 5.244 4.640 -0.021 -0.430 0.214 40 D C -1.092 175.175 176.300 -0.055 0.000 1.063 40 D CA 1.059 55.038 54.000 -0.035 0.000 0.847 40 D CB 0.537 41.324 40.800 -0.021 0.000 0.933 40 D HN 0.213 8.548 8.370 -0.058 0.000 0.513 41 V N -1.778 118.079 119.914 -0.095 0.000 2.823 41 V HA 0.001 4.078 4.120 -0.072 0.000 0.296 41 V C -1.345 174.663 176.094 -0.143 0.000 1.250 41 V CA -1.395 60.851 62.300 -0.090 0.000 0.939 41 V CB 3.002 34.791 31.823 -0.056 0.000 1.062 41 V HN -0.851 7.186 8.190 -0.135 0.073 0.433 42 c N 7.895 126.416 118.600 -0.132 0.000 2.482 42 c HA 0.298 4.729 4.570 -0.232 0.000 0.378 42 c C 0.109 174.293 174.090 0.157 0.000 1.284 42 c CA -2.538 53.697 56.329 -0.156 0.000 1.826 42 c CB -0.868 41.387 42.510 -0.424 0.000 2.473 42 c HN 0.360 8.524 8.230 -0.110 0.000 0.562 43 P HA -0.143 4.353 4.420 0.127 0.000 0.202 43 P C -1.924 175.627 177.300 0.417 0.000 1.027 43 P CA 1.075 64.329 63.100 0.257 0.000 0.791 43 P CB 0.610 32.352 31.700 0.070 0.000 0.612 44 K N -4.718 115.578 120.400 -0.173 0.000 2.619 44 K HA 0.061 4.185 4.320 -0.327 0.000 0.279 44 K C -0.947 175.229 176.600 -0.707 0.000 1.071 44 K CA -1.203 54.806 56.287 -0.463 0.000 1.039 44 K CB -0.566 31.938 32.500 0.005 0.000 1.392 44 K HN -0.770 7.258 8.250 -0.369 0.000 0.427 45 S N 4.845 120.028 115.700 -0.862 0.000 4.187 45 S HA -0.328 4.060 4.470 -0.431 -0.176 0.338 45 S C 0.022 174.493 174.600 -0.216 0.000 1.672 45 S CA 1.776 59.733 58.200 -0.406 0.000 1.823 45 S CB 0.419 63.520 63.200 -0.165 0.000 0.846 45 S HN 0.332 8.005 8.310 -1.062 0.000 0.256 46 S N -1.121 114.512 115.700 -0.112 0.000 7.171 46 S HA -0.083 4.349 4.470 -0.064 0.000 0.054 46 S C -0.710 173.867 174.600 -0.040 0.000 1.447 46 S CA 0.434 58.592 58.200 -0.070 0.000 1.096 46 S CB -0.360 62.798 63.200 -0.069 0.000 1.278 46 S HN 0.322 8.580 8.310 -0.087 0.000 0.541 47 L N -0.685 120.519 121.223 -0.032 0.000 3.481 47 L HA 0.200 4.530 4.340 -0.017 0.000 0.338 47 L C -1.008 175.855 176.870 -0.011 0.000 1.039 47 L CA 1.142 55.971 54.840 -0.018 0.000 1.313 47 L CB 1.868 43.919 42.059 -0.014 0.000 2.046 47 L HN 0.088 8.296 8.230 -0.036 0.000 0.609 48 L N -3.225 117.993 121.223 -0.009 0.000 3.217 48 L HA 0.320 4.662 4.340 0.004 0.000 0.288 48 L C -1.638 175.244 176.870 0.019 0.000 1.202 48 L CA -0.137 54.706 54.840 0.005 0.000 1.027 48 L CB 2.702 44.765 42.059 0.007 0.000 1.427 48 L HN -0.309 7.911 8.230 -0.016 0.000 0.600 49 V N -0.892 119.028 119.914 0.010 0.000 2.851 49 V HA 0.556 4.900 4.120 0.092 -0.169 0.307 49 V C -2.538 173.572 176.094 0.027 0.000 1.129 49 V CA -2.705 59.623 62.300 0.047 0.000 0.932 49 V CB 2.962 34.810 31.823 0.040 0.000 1.024 49 V HN -0.731 7.450 8.190 -0.014 0.000 0.426 50 K N 7.008 127.495 120.400 0.145 0.000 2.306 50 K HA 0.472 4.785 4.320 -0.012 0.000 0.236 50 K C -2.173 174.707 176.600 0.466 0.000 1.013 50 K CA -2.180 54.218 56.287 0.186 0.000 0.857 50 K CB 4.027 36.632 32.500 0.175 0.000 1.214 50 K HN 0.022 8.419 8.250 0.244 0.000 0.449 51 Y N -3.809 116.668 120.300 0.295 0.000 2.470 51 Y HA 0.852 5.716 4.550 0.323 -0.120 0.341 51 Y C -1.804 174.279 175.900 0.305 0.000 1.021 51 Y CA -4.015 54.277 58.100 0.320 0.000 1.025 51 Y CB 1.995 40.627 38.460 0.288 0.000 1.266 51 Y HN 0.039 9.045 8.280 1.210 0.000 0.448 52 V N 4.240 124.369 119.914 0.359 0.000 2.349 52 V HA 0.211 4.367 4.120 0.060 0.000 0.284 52 V C -0.652 175.492 176.094 0.084 0.000 1.014 52 V CA -1.501 60.903 62.300 0.172 0.000 0.826 52 V CB 1.283 33.282 31.823 0.293 0.000 1.009 52 V HN -0.213 8.122 8.190 0.328 0.052 0.431 53 c N 4.133 122.731 118.600 -0.004 0.000 2.345 53 c HA 0.724 5.509 4.570 0.110 -0.149 0.370 53 c C -0.435 173.664 174.090 0.016 0.000 1.209 53 c CA -2.842 53.512 56.329 0.041 0.000 2.133 53 c CB 1.456 43.965 42.510 -0.002 0.000 2.293 53 c HN 0.340 8.501 8.230 -0.116 0.000 0.544 54 c N -0.473 118.144 118.600 0.029 0.000 3.082 54 c HA 0.169 4.744 4.570 0.008 0.000 0.324 54 c C -2.304 171.798 174.090 0.019 0.000 1.210 54 c CA 0.407 56.747 56.329 0.018 0.000 1.366 54 c CB 2.287 44.812 42.510 0.024 0.000 1.756 54 c HN 0.416 8.587 8.230 0.048 0.088 0.485 55 N N 4.211 122.917 118.700 0.011 0.000 2.610 55 N HA 0.262 5.011 4.740 0.015 0.000 0.307 55 N C -0.833 174.682 175.510 0.009 0.000 1.813 55 N CA 0.575 53.631 53.050 0.010 0.000 0.901 55 N CB 0.345 38.834 38.487 0.004 0.000 1.354 55 N HN 0.398 8.783 8.380 0.008 0.000 0.491 56 T N -0.020 114.541 114.554 0.011 0.000 2.964 56 T HA 0.133 4.487 4.350 0.007 0.000 0.249 56 T C -0.741 173.965 174.700 0.010 0.000 1.000 56 T CA 0.926 63.032 62.100 0.009 0.000 0.992 56 T CB 1.473 70.347 68.868 0.010 0.000 1.087 56 T HN -0.414 7.835 8.240 0.015 0.000 0.489 57 D N 0.588 120.997 120.400 0.015 0.000 5.420 57 D HA -0.236 4.414 4.640 0.017 0.000 0.226 57 D C -0.348 175.965 176.300 0.021 0.000 1.651 57 D CA 0.742 54.751 54.000 0.015 0.000 1.359 57 D CB -0.202 40.602 40.800 0.007 0.000 0.520 57 D HN -0.579 7.801 8.370 0.017 0.000 0.259 58 R N 0.319 120.837 120.500 0.031 0.000 3.590 58 R HA -0.597 3.777 4.340 0.056 0.000 0.463 58 R C -0.451 175.869 176.300 0.033 0.000 0.657 58 R CA 2.174 58.298 56.100 0.040 0.000 1.512 58 R CB -1.586 28.735 30.300 0.035 0.000 2.154 58 R HN 0.486 8.776 8.270 0.034 0.000 0.409 59 c N -2.823 115.793 118.600 0.027 0.000 2.503 59 c HA 0.045 4.630 4.570 0.024 0.000 0.285 59 c C -0.667 173.439 174.090 0.027 0.000 1.473 59 c CA -1.147 55.197 56.329 0.025 0.000 1.708 59 c CB -1.776 40.747 42.510 0.022 0.000 1.638 59 c HN 0.250 8.371 8.230 0.024 0.124 0.585 60 N N 0.000 118.716 118.700 0.026 0.000 1.763 60 N HA 0.000 4.750 4.740 0.016 0.000 0.220 60 N CA 0.000 53.059 53.050 0.015 0.000 0.885 60 N CB 0.000 38.492 38.487 0.008 0.000 1.341 60 N HN 0.000 8.267 8.380 0.030 0.132 0.667