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 1y6u_1_A DATA FIRST_RESID 6 DATA SEQUENCE IPIWERYTLT IEEASKYFRI GENKLRRLAE ENKNANWLIM NGNRIQIKRK DATA SEQUENCE QFEKIIDTL 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 6 I HA 0.000 4.124 4.170 -0.076 0.000 0.288 6 I C 0.000 175.981 176.117 -0.226 0.000 1.063 6 I CA 0.000 61.226 61.300 -0.123 0.000 1.566 6 I CB 0.000 37.935 38.000 -0.109 0.000 1.214 7 P HA 0.093 4.183 4.420 -0.549 0.000 0.257 7 P C 0.252 177.005 177.300 -0.911 0.000 1.189 7 P CA -0.156 62.623 63.100 -0.534 0.000 0.780 7 P CB 0.303 31.921 31.700 -0.135 0.000 0.772 8 I N 2.805 122.720 120.570 -1.092 0.000 2.191 8 I HA -0.455 3.378 4.170 -0.562 0.000 0.248 8 I C -0.114 175.609 176.117 -0.656 0.000 1.061 8 I CA 2.985 63.783 61.300 -0.836 0.000 1.329 8 I CB 0.248 37.752 38.000 -0.827 0.000 1.024 8 I HN 0.461 8.045 8.210 -1.045 0.000 0.423 9 W N -7.156 114.108 121.300 -0.060 0.000 3.216 9 W HA -0.132 4.495 4.660 -0.055 0.000 0.247 9 W C 0.016 176.527 176.519 -0.015 0.000 1.326 9 W CA -0.963 56.362 57.345 -0.033 0.000 1.564 9 W CB -1.776 27.688 29.460 0.008 0.000 1.113 9 W HN -0.509 6.129 8.180 -2.546 0.014 0.722 10 E N -2.838 117.336 120.200 -0.044 0.000 2.441 10 E HA 0.169 4.591 4.350 0.120 0.000 0.212 10 E C 0.289 176.896 176.600 0.012 0.000 0.840 10 E CA 0.095 56.523 56.400 0.046 0.000 1.143 10 E CB 2.448 32.180 29.700 0.053 0.000 1.153 10 E HN 0.193 8.161 8.360 -0.283 0.222 0.539 11 R N -0.141 120.293 120.500 -0.110 0.000 2.652 11 R HA 0.008 4.322 4.340 -0.044 0.000 0.271 11 R C 0.201 176.442 176.300 -0.097 0.000 1.129 11 R CA -0.127 55.868 56.100 -0.176 0.000 1.200 11 R CB 0.313 30.378 30.300 -0.392 0.000 1.146 11 R HN -0.701 7.445 8.270 -0.206 0.000 0.581 12 Y N -7.294 112.988 120.300 -0.031 0.000 2.458 12 Y HA 0.180 4.732 4.550 0.004 0.000 0.254 12 Y C -1.520 174.379 175.900 -0.001 0.000 1.120 12 Y CA -0.663 57.434 58.100 -0.004 0.000 1.282 12 Y CB 0.067 38.534 38.460 0.010 0.000 1.109 12 Y HN 0.266 7.742 8.280 -1.339 0.000 0.526 13 T N -2.627 111.680 114.554 -0.413 0.000 2.903 13 T HA 0.532 4.900 4.350 -0.068 -0.059 0.299 13 T C -2.027 172.519 174.700 -0.256 0.000 1.093 13 T CA -2.461 59.509 62.100 -0.217 0.000 1.002 13 T CB 3.040 71.806 68.868 -0.170 0.000 1.127 13 T HN -0.759 6.941 8.240 -0.832 0.040 0.488 14 L N 0.160 121.281 121.223 -0.170 0.000 2.331 14 L HA 0.436 4.641 4.340 -0.224 0.000 0.275 14 L C 0.279 177.074 176.870 -0.125 0.000 1.022 14 L CA -1.787 52.949 54.840 -0.174 0.000 0.812 14 L CB 3.437 45.419 42.059 -0.130 0.000 1.257 14 L HN 1.066 9.101 8.230 -0.121 0.122 0.435 15 T N -1.212 113.271 114.554 -0.118 0.000 2.771 15 T HA 0.290 4.603 4.350 -0.062 0.000 0.290 15 T C 1.233 175.904 174.700 -0.049 0.000 1.005 15 T CA -1.441 60.613 62.100 -0.076 0.000 0.944 15 T CB 1.338 70.159 68.868 -0.079 0.000 1.147 15 T HN 0.005 8.159 8.240 -0.143 0.000 0.534 16 I N 0.524 121.078 120.570 -0.027 0.000 2.286 16 I HA -0.429 3.730 4.170 -0.018 0.000 0.248 16 I C 1.762 177.872 176.117 -0.012 0.000 1.115 16 I CA 3.288 64.580 61.300 -0.014 0.000 1.392 16 I CB -1.026 36.974 38.000 0.000 0.000 1.065 16 I HN 0.777 8.973 8.210 -0.023 0.000 0.418 17 E N -1.816 118.373 120.200 -0.019 0.000 2.046 17 E HA -0.256 4.091 4.350 -0.003 0.000 0.190 17 E C 2.706 179.301 176.600 -0.009 0.000 0.982 17 E CA 2.731 59.123 56.400 -0.014 0.000 0.800 17 E CB -1.071 28.615 29.700 -0.023 0.000 0.756 17 E HN 0.190 8.526 8.360 -0.027 0.008 0.449 18 E N -0.162 120.018 120.200 -0.033 0.000 2.106 18 E HA -0.316 4.023 4.350 -0.019 0.000 0.192 18 E C 1.955 178.592 176.600 0.061 0.000 0.984 18 E CA 2.093 58.476 56.400 -0.030 0.000 0.806 18 E CB -0.528 29.098 29.700 -0.123 0.000 0.750 18 E HN -0.674 7.654 8.360 -0.054 0.000 0.458 19 A N 0.735 123.582 122.820 0.045 0.000 1.855 19 A HA -0.382 4.132 4.320 0.323 0.000 0.215 19 A C 2.110 179.767 177.584 0.122 0.000 1.191 19 A CA 3.330 55.436 52.037 0.116 0.000 0.613 19 A CB -0.597 18.365 19.000 -0.062 0.000 0.829 19 A HN 0.804 8.817 8.150 -0.009 0.131 0.442 20 S N -1.200 114.530 115.700 0.051 0.000 2.374 20 S HA -0.399 4.093 4.470 0.036 0.000 0.227 20 S C 2.111 176.739 174.600 0.047 0.000 1.037 20 S CA 3.433 61.657 58.200 0.040 0.000 1.024 20 S CB -0.376 62.836 63.200 0.020 0.000 0.861 20 S HN 0.322 8.521 8.310 0.025 0.126 0.456 21 K N 2.070 122.505 120.400 0.058 0.000 1.975 21 K HA -0.280 4.055 4.320 0.024 0.000 0.210 21 K C 2.464 179.095 176.600 0.053 0.000 1.041 21 K CA 2.844 59.162 56.287 0.051 0.000 0.942 21 K CB -0.050 32.488 32.500 0.065 0.000 0.729 21 K HN -0.578 7.704 8.250 0.058 0.003 0.439 22 Y N -0.407 119.861 120.300 -0.052 0.000 2.070 22 Y HA -0.345 4.113 4.550 -0.153 0.000 0.280 22 Y C 1.790 177.508 175.900 -0.304 0.000 1.148 22 Y CA 3.661 61.670 58.100 -0.153 0.000 1.125 22 Y CB 0.532 38.930 38.460 -0.103 0.000 0.975 22 Y HN -0.007 8.321 8.280 0.231 0.091 0.492 23 F N -1.508 118.452 119.950 0.017 0.000 2.606 23 F HA 0.061 4.491 4.527 -0.160 0.000 0.347 23 F C -1.320 174.405 175.800 -0.124 0.000 1.207 23 F CA -0.974 56.936 58.000 -0.149 0.000 1.306 23 F CB -1.281 37.497 39.000 -0.369 0.000 1.657 23 F HN -0.027 8.384 8.300 0.371 0.112 0.606 24 R N 1.452 121.940 120.500 -0.020 0.000 3.716 24 R HA -0.276 4.288 4.340 0.005 -0.221 0.303 24 R C -0.114 176.201 176.300 0.024 0.000 0.831 24 R CA 1.348 57.445 56.100 -0.006 0.000 0.969 24 R CB -1.299 28.977 30.300 -0.040 0.000 0.957 24 R HN -0.377 7.774 8.270 -0.116 0.050 0.374 25 I N 2.536 123.128 120.570 0.037 0.000 2.769 25 I HA 0.114 4.308 4.170 0.041 0.000 0.298 25 I C -0.861 175.272 176.117 0.027 0.000 1.128 25 I CA -1.563 59.761 61.300 0.040 0.000 1.031 25 I CB 4.494 42.528 38.000 0.056 0.000 1.235 25 I HN -0.189 8.043 8.210 0.037 0.000 0.423 26 G N 5.224 114.040 108.800 0.026 0.000 2.138 26 G HA2 -0.110 3.861 3.960 0.017 0.000 0.263 26 G HA3 -0.110 3.863 3.960 0.021 0.000 0.263 26 G C 0.621 175.532 174.900 0.020 0.000 1.103 26 G CA 0.295 45.407 45.100 0.020 0.000 1.014 26 G HN 0.233 8.541 8.290 0.030 0.000 0.418 27 E N 5.652 125.862 120.200 0.016 0.000 2.147 27 E HA -0.525 3.832 4.350 0.012 0.000 0.199 27 E C 1.711 178.324 176.600 0.021 0.000 1.005 27 E CA 3.542 59.951 56.400 0.015 0.000 0.810 27 E CB 0.206 29.914 29.700 0.013 0.000 0.736 27 E HN 0.669 9.038 8.360 0.015 0.000 0.460 28 N N -2.612 116.101 118.700 0.021 0.000 2.223 28 N HA -0.261 4.495 4.740 0.026 0.000 0.185 28 N C 1.976 177.506 175.510 0.033 0.000 1.016 28 N CA 2.847 55.912 53.050 0.025 0.000 0.863 28 N CB -0.430 38.070 38.487 0.021 0.000 0.983 28 N HN 0.182 8.551 8.380 0.019 0.023 0.429 29 K N 1.089 121.508 120.400 0.032 0.000 2.007 29 K HA -0.240 4.104 4.320 0.040 0.000 0.206 29 K C 1.816 178.446 176.600 0.049 0.000 1.047 29 K CA 2.955 59.265 56.287 0.038 0.000 0.937 29 K CB -0.288 32.232 32.500 0.032 0.000 0.718 29 K HN -0.028 8.097 8.250 0.027 0.141 0.438 30 L N -1.239 120.007 121.223 0.038 0.000 2.043 30 L HA -0.465 3.895 4.340 0.033 0.000 0.212 30 L C 2.142 179.075 176.870 0.104 0.000 1.075 30 L CA 3.514 58.384 54.840 0.049 0.000 0.752 30 L CB -0.622 41.444 42.059 0.013 0.000 0.891 30 L HN -0.652 7.595 8.230 0.027 0.000 0.432 31 R N -2.057 118.487 120.500 0.075 0.000 2.115 31 R HA -0.322 4.070 4.340 0.087 0.000 0.226 31 R C 2.539 178.890 176.300 0.084 0.000 1.100 31 R CA 3.276 59.421 56.100 0.076 0.000 0.980 31 R CB -0.172 30.157 30.300 0.047 0.000 0.875 31 R HN -0.536 7.764 8.270 0.053 0.002 0.445 32 R N -1.053 119.493 120.500 0.078 0.000 2.119 32 R HA -0.176 4.201 4.340 0.062 0.000 0.222 32 R C 2.730 179.096 176.300 0.110 0.000 1.088 32 R CA 1.832 57.977 56.100 0.074 0.000 0.984 32 R CB -0.387 29.946 30.300 0.055 0.000 0.884 32 R HN -0.280 7.920 8.270 0.068 0.111 0.447 33 L N -0.229 121.088 121.223 0.157 0.000 1.973 33 L HA -0.273 4.188 4.340 0.202 0.000 0.208 33 L C 1.818 178.888 176.870 0.333 0.000 1.073 33 L CA 3.525 58.522 54.840 0.262 0.000 0.746 33 L CB -0.424 41.807 42.059 0.286 0.000 0.891 33 L HN 0.617 8.818 8.230 0.136 0.109 0.433 34 A N -1.252 121.813 122.820 0.407 0.000 1.842 34 A HA -0.393 3.931 4.320 0.007 0.000 0.217 34 A C 1.723 179.341 177.584 0.056 0.000 1.206 34 A CA 3.006 55.150 52.037 0.179 0.000 0.630 34 A CB -0.931 18.174 19.000 0.175 0.000 0.839 34 A HN -0.472 7.942 8.150 0.440 0.000 0.447 35 E N -4.375 115.864 120.200 0.066 0.000 2.233 35 E HA -0.322 4.035 4.350 0.012 0.000 0.199 35 E C 2.027 178.642 176.600 0.025 0.000 1.004 35 E CA 2.463 58.883 56.400 0.032 0.000 0.819 35 E CB -0.326 29.396 29.700 0.037 0.000 0.738 35 E HN -0.423 7.993 8.360 0.093 0.000 0.478 36 E N -1.296 118.933 120.200 0.048 0.000 2.057 36 E HA -0.083 4.282 4.350 0.025 0.000 0.190 36 E C 1.028 177.637 176.600 0.015 0.000 0.969 36 E CA 1.624 58.047 56.400 0.038 0.000 0.812 36 E CB 0.913 30.651 29.700 0.064 0.000 0.777 36 E HN -0.514 7.731 8.360 0.082 0.164 0.455 37 N N 0.808 119.517 118.700 0.014 0.000 3.271 37 N HA 0.201 4.912 4.740 -0.048 0.000 0.303 37 N C 0.283 175.691 175.510 -0.170 0.000 1.415 37 N CA -0.828 52.185 53.050 -0.061 0.000 1.159 37 N CB -0.785 37.685 38.487 -0.028 0.000 1.432 37 N HN 0.565 8.859 8.380 0.065 0.125 0.521 38 K N 0.006 120.335 120.400 -0.118 0.000 2.228 38 K HA -0.348 3.934 4.320 -0.148 -0.051 0.205 38 K C -0.043 176.442 176.600 -0.191 0.000 1.045 38 K CA 2.624 58.828 56.287 -0.139 0.000 0.931 38 K CB -0.535 31.916 32.500 -0.082 0.000 0.727 38 K HN -0.629 7.521 8.250 -0.071 0.058 0.458 39 N N -3.177 115.413 118.700 -0.182 0.000 2.295 39 N HA 0.020 4.656 4.740 -0.174 0.000 0.221 39 N C -0.594 174.748 175.510 -0.279 0.000 1.129 39 N CA -0.659 52.279 53.050 -0.186 0.000 0.836 39 N CB -0.473 37.942 38.487 -0.119 0.000 1.040 39 N HN -0.121 8.130 8.380 -0.149 0.041 0.494 40 A N 0.227 122.768 122.820 -0.465 0.000 2.520 40 A HA -0.135 3.892 4.320 -0.489 0.000 0.235 40 A C -0.522 176.664 177.584 -0.664 0.000 1.065 40 A CA 0.647 52.221 52.037 -0.770 0.000 0.764 40 A CB 0.442 18.368 19.000 -1.790 0.000 1.002 40 A HN 0.179 7.855 8.150 -0.466 0.194 0.502 41 N N -0.964 117.456 118.700 -0.467 0.000 2.521 41 N HA -0.100 4.537 4.740 -0.172 0.000 0.188 41 N C -0.034 175.408 175.510 -0.112 0.000 1.146 41 N CA 1.427 54.359 53.050 -0.197 0.000 0.893 41 N CB 0.299 38.765 38.487 -0.036 0.000 0.975 41 N HN 0.216 8.369 8.380 -0.379 0.000 0.451 42 W N -8.424 112.868 121.300 -0.012 0.000 2.741 42 W HA 0.260 4.933 4.660 0.022 0.000 0.317 42 W C -1.785 174.745 176.519 0.018 0.000 1.029 42 W CA -1.909 55.440 57.345 0.006 0.000 1.511 42 W CB 0.443 29.894 29.460 -0.015 0.000 1.025 42 W HN -0.271 7.051 8.180 -1.295 0.082 0.554 43 L N -1.169 119.785 121.223 -0.447 0.000 2.379 43 L HA 0.765 5.419 4.340 0.214 -0.186 0.269 43 L C -1.226 175.572 176.870 -0.120 0.000 1.084 43 L CA -1.368 53.339 54.840 -0.222 0.000 0.802 43 L CB 1.303 42.943 42.059 -0.698 0.000 1.175 43 L HN -1.029 6.533 8.230 -1.114 0.000 0.448 44 I N 2.054 122.612 120.570 -0.020 0.000 2.534 44 I HA 0.139 4.287 4.170 -0.035 0.000 0.286 44 I C -1.516 174.596 176.117 -0.007 0.000 1.094 44 I CA -0.516 60.779 61.300 -0.007 0.000 1.055 44 I CB 3.689 41.721 38.000 0.052 0.000 1.225 44 I HN -0.144 8.083 8.210 0.029 0.000 0.435 45 M N 7.493 127.080 119.600 -0.022 0.000 2.094 45 M HA 0.113 4.721 4.480 -0.011 -0.134 0.348 45 M C -0.730 175.568 176.300 -0.005 0.000 1.267 45 M CA -0.195 55.096 55.300 -0.015 0.000 1.125 45 M CB -0.235 32.350 32.600 -0.026 0.000 1.527 45 M HN 0.426 8.694 8.290 -0.036 0.000 0.447 46 N N 5.828 124.527 118.700 -0.000 0.000 2.807 46 N HA 0.005 4.752 4.740 0.012 0.000 0.259 46 N C 0.698 176.208 175.510 -0.001 0.000 1.149 46 N CA -0.038 53.015 53.050 0.005 0.000 1.042 46 N CB -0.616 37.874 38.487 0.004 0.000 1.367 46 N HN 0.437 8.815 8.380 -0.003 0.000 0.516 47 G N 5.663 114.462 108.800 -0.002 0.000 4.148 47 G HA2 -0.517 3.440 3.960 -0.004 0.000 0.221 47 G HA3 -0.517 3.441 3.960 -0.003 0.000 0.221 47 G C -0.526 174.370 174.900 -0.006 0.000 1.373 47 G CA 1.950 47.047 45.100 -0.004 0.000 0.940 47 G HN 0.227 8.516 8.290 -0.001 0.000 0.610 48 N N -0.069 118.628 118.700 -0.006 0.000 1.963 48 N HA -0.011 4.725 4.740 -0.007 0.000 0.244 48 N C -1.000 174.507 175.510 -0.006 0.000 1.288 48 N CA 0.380 53.426 53.050 -0.006 0.000 0.800 48 N CB 2.074 40.558 38.487 -0.005 0.000 1.293 48 N HN 0.315 8.618 8.380 -0.006 0.073 0.483 49 R N 0.931 121.426 120.500 -0.008 0.000 2.347 49 R HA 0.083 4.419 4.340 -0.006 0.000 0.304 49 R C -0.961 175.335 176.300 -0.006 0.000 1.072 49 R CA -0.054 56.041 56.100 -0.009 0.000 0.980 49 R CB 0.306 30.595 30.300 -0.018 0.000 0.986 49 R HN -0.621 7.644 8.270 -0.008 0.000 0.448 50 I N 3.649 124.221 120.570 0.003 0.000 2.581 50 I HA 0.082 4.406 4.170 0.009 -0.148 0.288 50 I C -0.463 175.665 176.117 0.018 0.000 1.047 50 I CA 0.023 61.333 61.300 0.017 0.000 1.374 50 I CB 1.149 39.174 38.000 0.041 0.000 1.423 50 I HN 0.407 8.620 8.210 0.006 0.000 0.549 51 Q N 3.795 123.613 119.800 0.030 0.000 2.372 51 Q HA 0.422 4.843 4.340 -0.013 -0.089 0.273 51 Q C -1.333 174.717 176.000 0.083 0.000 1.078 51 Q CA -1.371 54.437 55.803 0.009 0.000 0.806 51 Q CB 4.634 33.342 28.738 -0.051 0.000 1.332 51 Q HN -0.051 8.241 8.270 0.037 0.000 0.435 52 I N 3.011 123.606 120.570 0.043 0.000 2.440 52 I HA 0.218 4.582 4.170 0.324 0.000 0.294 52 I C -0.632 175.522 176.117 0.060 0.000 0.995 52 I CA -2.986 58.367 61.300 0.089 0.000 1.306 52 I CB 0.561 38.459 38.000 -0.170 0.000 1.407 52 I HN 1.310 9.362 8.210 -0.029 0.140 0.501 53 K N 5.750 126.268 120.400 0.197 0.000 2.185 53 K HA 0.051 4.453 4.320 0.137 0.000 0.271 53 K C 0.234 176.910 176.600 0.126 0.000 1.013 53 K CA 0.464 56.858 56.287 0.179 0.000 0.943 53 K CB 1.250 33.915 32.500 0.274 0.000 0.998 53 K HN -0.089 8.385 8.250 0.374 0.000 0.468 54 R N 2.664 123.259 120.500 0.158 0.000 2.142 54 R HA 0.135 4.692 4.340 0.362 0.000 0.204 54 R C 1.707 178.188 176.300 0.302 0.000 1.059 54 R CA 1.798 58.060 56.100 0.270 0.000 1.055 54 R CB 0.428 30.847 30.300 0.198 0.000 0.976 54 R HN -0.198 8.161 8.270 0.149 0.000 0.483 55 K N 0.720 121.252 120.400 0.221 0.000 1.969 55 K HA -0.400 4.032 4.320 0.187 0.000 0.216 55 K C 2.402 179.120 176.600 0.197 0.000 1.048 55 K CA 3.446 59.848 56.287 0.191 0.000 0.948 55 K CB -1.038 31.552 32.500 0.149 0.000 0.726 55 K HN 0.094 8.461 8.250 0.195 0.000 0.442 56 Q N -2.365 117.543 119.800 0.181 0.000 2.170 56 Q HA -0.266 4.142 4.340 0.114 0.000 0.203 56 Q C 2.099 178.185 176.000 0.143 0.000 0.976 56 Q CA 3.078 58.966 55.803 0.141 0.000 0.858 56 Q CB -0.455 28.365 28.738 0.137 0.000 0.907 56 Q HN 0.230 8.609 8.270 0.181 0.000 0.433 57 F N -1.472 118.501 119.950 0.038 0.000 2.104 57 F HA -0.159 4.312 4.527 -0.093 0.000 0.288 57 F C 1.520 177.467 175.800 0.245 0.000 1.107 57 F CA 1.163 59.142 58.000 -0.035 0.000 1.208 57 F CB -0.147 38.612 39.000 -0.401 0.000 1.033 57 F HN -0.664 7.803 8.300 0.305 0.016 0.478 58 E N -0.577 120.078 120.200 0.757 0.000 2.236 58 E HA -0.411 4.329 4.350 0.651 0.000 0.205 58 E C 2.833 179.639 176.600 0.342 0.000 1.028 58 E CA 3.092 59.848 56.400 0.594 0.000 0.827 58 E CB -0.574 29.380 29.700 0.424 0.000 0.735 58 E HN 0.341 8.996 8.360 0.698 0.123 0.470 59 K N -3.349 117.216 120.400 0.275 0.000 2.103 59 K HA -0.177 4.225 4.320 0.137 0.000 0.204 59 K C 1.760 178.451 176.600 0.151 0.000 1.052 59 K CA 1.713 58.099 56.287 0.165 0.000 0.945 59 K CB 0.243 32.815 32.500 0.120 0.000 0.722 59 K HN -0.667 7.721 8.250 0.289 0.035 0.443 60 I N -7.102 113.578 120.570 0.182 0.000 3.862 60 I HA 0.166 4.386 4.170 0.083 0.000 0.328 60 I C -0.432 175.820 176.117 0.225 0.000 1.474 60 I CA -0.787 60.588 61.300 0.125 0.000 1.215 60 I CB -1.732 36.265 38.000 -0.005 0.000 1.183 60 I HN 0.071 8.311 8.210 0.227 0.106 0.413 61 I N 2.056 122.788 120.570 0.270 0.000 2.270 61 I HA -0.262 4.129 4.170 0.368 0.000 0.239 61 I C 0.617 176.801 176.117 0.110 0.000 1.080 61 I CA 2.065 63.513 61.300 0.247 0.000 1.383 61 I CB 0.706 38.784 38.000 0.130 0.000 1.097 61 I HN -0.818 7.451 8.210 0.240 0.085 0.420 62 D N 0.465 120.901 120.400 0.060 0.000 2.392 62 D HA -0.191 4.457 4.640 0.014 0.000 0.228 62 D C 0.701 177.023 176.300 0.036 0.000 1.003 62 D CA 2.887 56.903 54.000 0.027 0.000 0.917 62 D CB -1.012 39.794 40.800 0.010 0.000 0.890 62 D HN 0.423 8.829 8.370 0.060 0.000 0.532 63 T N -1.003 113.584 114.554 0.055 0.000 3.014 63 T HA -0.075 4.292 4.350 0.029 0.000 0.263 63 T C 0.106 174.828 174.700 0.037 0.000 1.078 63 T CA 1.612 63.736 62.100 0.040 0.000 1.135 63 T CB 0.521 69.413 68.868 0.041 0.000 0.895 63 T HN -0.229 7.927 8.240 0.080 0.132 0.480 64 L N 0.000 121.257 121.223 0.056 0.000 0.000 64 L HA 0.000 4.360 4.340 0.034 0.000 0.000 64 L CA 0.000 54.870 54.840 0.049 0.000 0.000 64 L CB 0.000 42.110 42.059 0.084 0.000 0.000 64 L HN 0.000 8.169 8.230 0.080 0.109 0.000