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 2kyb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTGIVNVSS SLNVRSSAST SSKVIGSLSG NTKVTIVGEE GAFYKIEYKG DATA SEQUENCE SHGYVAKEYI 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 M HA 0.000 4.492 4.480 0.020 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 4.105 124.517 120.400 0.019 0.000 2.436 2 K HA -0.001 4.328 4.320 0.014 0.000 0.282 2 K C -0.269 176.343 176.600 0.022 0.000 1.044 2 K CA 0.431 56.728 56.287 0.017 0.000 1.028 2 K CB 0.377 32.885 32.500 0.014 0.000 0.919 2 K HN -0.070 8.191 8.250 0.019 0.000 0.474 3 T N 0.140 114.705 114.554 0.019 0.000 2.927 3 T HA 0.143 4.511 4.350 0.030 0.000 0.281 3 T C -0.376 174.329 174.700 0.009 0.000 0.998 3 T CA -1.159 60.953 62.100 0.021 0.000 1.019 3 T CB 1.986 70.867 68.868 0.021 0.000 1.061 3 T HN -0.135 8.114 8.240 0.015 0.000 0.518 4 G N 0.276 109.080 108.800 0.007 0.000 2.434 4 G HA2 0.368 4.317 3.960 -0.017 0.000 0.330 4 G HA3 0.368 4.317 3.960 -0.018 0.000 0.330 4 G C -2.145 172.743 174.900 -0.019 0.000 1.155 4 G CA -0.926 44.167 45.100 -0.012 0.000 0.917 4 G HN -0.098 8.203 8.290 0.017 0.000 0.493 5 I N 0.750 121.304 120.570 -0.027 0.000 2.378 5 I HA 0.118 4.267 4.170 -0.035 0.000 0.291 5 I C -0.359 175.739 176.117 -0.031 0.000 0.992 5 I CA -0.856 60.426 61.300 -0.030 0.000 1.154 5 I CB 1.723 39.709 38.000 -0.024 0.000 1.315 5 I HN 0.046 8.238 8.210 -0.029 0.000 0.448 6 V N 5.840 125.731 119.914 -0.038 0.000 2.585 6 V HA -0.094 4.016 4.120 -0.017 0.000 0.296 6 V C 0.054 176.140 176.094 -0.013 0.000 1.035 6 V CA -0.114 62.170 62.300 -0.028 0.000 1.084 6 V CB 0.453 32.247 31.823 -0.048 0.000 0.953 6 V HN 0.131 8.289 8.190 -0.052 0.000 0.483 7 N N 6.046 124.751 118.700 0.008 0.000 2.418 7 N HA -0.237 4.505 4.740 0.002 0.000 0.277 7 N C -0.270 175.250 175.510 0.017 0.000 1.317 7 N CA 0.281 53.341 53.050 0.016 0.000 0.922 7 N CB -0.368 38.145 38.487 0.043 0.000 1.194 7 N HN 0.328 8.719 8.380 0.019 0.000 0.485 8 V N 5.764 125.680 119.914 0.004 0.000 2.106 8 V HA -0.180 3.939 4.120 -0.000 0.000 0.235 8 V C 0.113 176.215 176.094 0.012 0.000 1.454 8 V CA 1.000 63.302 62.300 0.003 0.000 1.458 8 V CB -2.130 29.691 31.823 -0.004 0.000 1.506 8 V HN 0.270 8.459 8.190 -0.002 0.000 0.498 9 S N 7.589 123.305 115.700 0.026 0.000 2.407 9 S HA -0.037 4.450 4.470 0.029 0.000 0.160 9 S C 0.338 174.954 174.600 0.027 0.000 1.066 9 S CA 1.484 59.706 58.200 0.036 0.000 1.501 9 S CB 0.773 64.016 63.200 0.071 0.000 0.675 9 S HN 0.379 8.664 8.310 0.030 0.043 0.421 10 S N -2.490 113.229 115.700 0.032 0.000 2.364 10 S HA 0.091 4.571 4.470 0.016 0.000 0.274 10 S C -0.363 174.249 174.600 0.019 0.000 1.016 10 S CA 0.246 58.459 58.200 0.022 0.000 1.332 10 S CB 0.743 63.957 63.200 0.023 0.000 1.056 10 S HN 0.165 8.501 8.310 0.043 0.000 0.525 11 S N 1.463 117.178 115.700 0.025 0.000 2.537 11 S HA 0.088 4.562 4.470 0.007 0.000 0.270 11 S C -2.337 172.265 174.600 0.004 0.000 1.142 11 S CA 0.784 58.992 58.200 0.013 0.000 0.870 11 S CB 0.748 63.956 63.200 0.014 0.000 1.112 11 S HN -0.539 7.794 8.310 0.038 0.000 0.466 12 L N 4.544 125.759 121.223 -0.014 0.000 2.614 12 L HA 0.160 4.455 4.340 -0.075 0.000 0.264 12 L C -1.829 175.018 176.870 -0.037 0.000 0.940 12 L CA 0.114 54.929 54.840 -0.042 0.000 0.903 12 L CB 2.892 44.932 42.059 -0.032 0.000 1.306 12 L HN 0.414 8.638 8.230 -0.009 0.000 0.410 13 N N 4.033 122.701 118.700 -0.053 0.000 2.472 13 N HA 0.225 4.953 4.740 -0.021 0.000 0.277 13 N C -0.631 174.865 175.510 -0.022 0.000 1.081 13 N CA -0.430 52.600 53.050 -0.033 0.000 0.973 13 N CB 1.318 39.783 38.487 -0.037 0.000 1.105 13 N HN -0.020 8.308 8.380 -0.085 0.000 0.470 14 V N 3.727 123.637 119.914 -0.007 0.000 2.394 14 V HA 0.168 4.305 4.120 0.029 0.000 0.282 14 V C -0.868 175.227 176.094 0.002 0.000 1.031 14 V CA -0.494 61.815 62.300 0.013 0.000 0.881 14 V CB 0.960 32.797 31.823 0.023 0.000 0.982 14 V HN -0.284 7.902 8.190 -0.008 0.000 0.451 15 R N 5.611 126.109 120.500 -0.003 0.000 2.606 15 R HA 0.715 5.219 4.340 -0.054 -0.196 0.249 15 R C 0.914 177.237 176.300 0.039 0.000 1.127 15 R CA -1.348 54.722 56.100 -0.050 0.000 1.133 15 R CB 2.167 32.346 30.300 -0.202 0.000 1.243 15 R HN -0.341 7.939 8.270 0.017 0.000 0.558 16 S N -2.471 113.218 115.700 -0.018 0.000 2.524 16 S HA 0.145 4.746 4.470 0.218 0.000 0.215 16 S C -0.255 174.280 174.600 -0.108 0.000 0.986 16 S CA -0.143 58.100 58.200 0.071 0.000 0.911 16 S CB 0.474 63.680 63.200 0.010 0.000 0.805 16 S HN 0.427 8.679 8.310 -0.097 0.000 0.501 17 S N 0.301 115.707 115.700 -0.490 0.000 2.656 17 S HA 0.014 3.114 4.470 -2.283 0.000 0.265 17 S C -0.912 173.159 174.600 -0.882 0.000 1.132 17 S CA 0.075 57.641 58.200 -1.056 0.000 0.819 17 S CB 0.825 63.688 63.200 -0.563 0.000 1.119 17 S HN -0.852 7.195 8.310 -0.357 0.049 0.476 18 A N 2.289 124.668 122.820 -0.734 0.000 2.478 18 A HA 0.018 3.735 4.320 -1.004 0.000 0.239 18 A C -1.496 175.891 177.584 -0.329 0.000 1.480 18 A CA 0.288 52.028 52.037 -0.495 0.000 1.308 18 A CB -1.463 17.520 19.000 -0.028 0.000 0.899 18 A HN 0.546 8.269 8.150 -0.713 0.000 0.600 19 S N -1.812 113.645 115.700 -0.404 0.000 2.547 19 S HA 0.237 4.639 4.470 -0.113 0.000 0.281 19 S C 0.764 175.240 174.600 -0.206 0.000 1.118 19 S CA -0.840 57.234 58.200 -0.210 0.000 0.947 19 S CB 2.595 65.702 63.200 -0.156 0.000 1.053 19 S HN -0.395 7.452 8.310 -0.530 0.145 0.482 20 T N 0.422 114.916 114.554 -0.100 0.000 2.951 20 T HA -0.214 4.081 4.350 -0.092 0.000 0.268 20 T C 1.573 176.236 174.700 -0.062 0.000 1.073 20 T CA 2.720 64.780 62.100 -0.066 0.000 1.134 20 T CB -0.332 68.536 68.868 -0.000 0.000 0.884 20 T HN 0.424 8.634 8.240 -0.050 0.000 0.479 21 S N 1.422 117.087 115.700 -0.058 0.000 2.447 21 S HA -0.149 4.300 4.470 -0.034 0.000 0.233 21 S C 1.199 175.764 174.600 -0.059 0.000 1.006 21 S CA 2.126 60.297 58.200 -0.047 0.000 0.957 21 S CB -0.567 62.609 63.200 -0.040 0.000 0.773 21 S HN -0.005 8.244 8.310 -0.059 0.025 0.507 22 S N 1.519 117.167 115.700 -0.087 0.000 2.419 22 S HA -0.217 4.208 4.470 -0.074 0.000 0.235 22 S C 0.092 174.653 174.600 -0.064 0.000 1.019 22 S CA 1.625 59.772 58.200 -0.088 0.000 0.982 22 S CB 0.361 63.480 63.200 -0.135 0.000 0.789 22 S HN -0.634 7.459 8.310 -0.110 0.151 0.490 23 K N -2.557 117.806 120.400 -0.061 0.000 1.112 23 K HA -0.430 3.867 4.320 -0.039 0.000 0.821 23 K C -1.496 175.079 176.600 -0.042 0.000 2.067 23 K CA 1.041 57.302 56.287 -0.043 0.000 1.411 23 K CB -0.576 31.905 32.500 -0.031 0.000 2.656 23 K HN -0.563 7.507 8.250 -0.071 0.138 0.237 24 V N -1.243 118.653 119.914 -0.029 0.000 3.133 24 V HA 0.173 4.451 4.120 -0.026 -0.173 0.305 24 V C 1.025 177.106 176.094 -0.020 0.000 1.084 24 V CA 0.997 63.282 62.300 -0.023 0.000 1.089 24 V CB 0.546 32.359 31.823 -0.017 0.000 1.073 24 V HN 0.285 8.460 8.190 -0.025 0.000 0.477 25 I N -2.601 117.959 120.570 -0.016 0.000 5.157 25 I HA 0.420 4.579 4.170 -0.018 0.000 0.350 25 I C -0.512 175.596 176.117 -0.014 0.000 1.233 25 I CA -0.239 61.051 61.300 -0.017 0.000 1.476 25 I CB 1.805 39.793 38.000 -0.020 0.000 1.619 25 I HN 0.351 8.553 8.210 -0.013 0.000 0.557 26 G N 0.650 109.445 108.800 -0.008 0.000 2.547 26 G HA2 0.060 4.019 3.960 -0.001 0.000 0.291 26 G HA3 0.060 4.020 3.960 0.000 0.000 0.291 26 G C -2.987 171.916 174.900 0.006 0.000 1.471 26 G CA 0.401 45.501 45.100 -0.000 0.000 0.798 26 G HN -0.518 7.768 8.290 -0.007 0.000 0.504 27 S N 0.197 115.905 115.700 0.013 0.000 2.473 27 S HA 0.419 4.892 4.470 0.006 0.000 0.307 27 S C -0.589 174.026 174.600 0.024 0.000 1.094 27 S CA -0.728 57.479 58.200 0.012 0.000 1.070 27 S CB 2.492 65.698 63.200 0.009 0.000 1.019 27 S HN 0.030 8.350 8.310 0.016 0.000 0.480 28 L N 3.772 125.002 121.223 0.011 0.000 2.352 28 L HA 0.268 4.626 4.340 0.030 0.000 0.269 28 L C -0.887 175.968 176.870 -0.025 0.000 1.034 28 L CA -0.226 54.613 54.840 -0.002 0.000 0.806 28 L CB 2.085 44.126 42.059 -0.030 0.000 1.244 28 L HN 0.286 8.517 8.230 0.003 0.000 0.447 29 S N 2.215 117.883 115.700 -0.053 0.000 2.554 29 S HA 0.147 4.603 4.470 -0.023 0.000 0.278 29 S C -0.407 174.145 174.600 -0.081 0.000 1.242 29 S CA -0.228 57.942 58.200 -0.049 0.000 1.051 29 S CB 1.328 64.510 63.200 -0.030 0.000 0.986 29 S HN 0.077 8.338 8.310 -0.081 0.000 0.502 30 G N 0.463 109.235 108.800 -0.047 0.000 2.569 30 G HA2 -0.098 3.832 3.960 -0.050 0.000 0.249 30 G HA3 -0.098 3.848 3.960 -0.025 0.000 0.249 30 G C -0.423 174.445 174.900 -0.053 0.000 1.216 30 G CA -0.428 44.646 45.100 -0.044 0.000 0.845 30 G HN 0.309 8.582 8.290 -0.029 0.000 0.568 31 N N -1.215 117.455 118.700 -0.051 0.000 2.800 31 N HA -0.435 4.281 4.740 -0.039 0.000 0.250 31 N C -1.355 174.113 175.510 -0.071 0.000 1.078 31 N CA 1.246 54.268 53.050 -0.047 0.000 0.804 31 N CB -0.353 38.117 38.487 -0.028 0.000 1.135 31 N HN 0.149 8.502 8.380 -0.046 0.000 0.565 32 T N 2.067 116.544 114.554 -0.128 0.000 2.889 32 T HA 0.021 4.277 4.350 -0.156 0.000 0.291 32 T C -0.996 173.594 174.700 -0.183 0.000 0.995 32 T CA 0.667 62.637 62.100 -0.217 0.000 1.092 32 T CB 1.066 69.659 68.868 -0.458 0.000 0.954 32 T HN -0.616 7.495 8.240 -0.129 0.051 0.506 33 K N 6.296 126.621 120.400 -0.125 0.000 2.276 33 K HA 0.108 4.403 4.320 -0.042 0.000 0.283 33 K C -0.529 176.050 176.600 -0.036 0.000 1.044 33 K CA -0.248 56.011 56.287 -0.046 0.000 0.944 33 K CB 0.792 33.304 32.500 0.019 0.000 1.012 33 K HN 0.225 8.417 8.250 -0.097 0.000 0.472 34 V N 1.611 121.520 119.914 -0.008 0.000 2.612 34 V HA 0.377 4.553 4.120 0.093 0.000 0.301 34 V C -0.859 175.266 176.094 0.051 0.000 1.059 34 V CA -1.296 61.026 62.300 0.035 0.000 0.886 34 V CB 2.171 33.995 31.823 0.001 0.000 1.007 34 V HN -0.116 8.068 8.190 -0.010 0.000 0.426 35 T N 8.516 123.111 114.554 0.068 0.000 3.185 35 T HA 0.044 4.424 4.350 0.050 0.000 0.287 35 T C 0.275 175.011 174.700 0.060 0.000 1.051 35 T CA 0.101 62.235 62.100 0.057 0.000 1.051 35 T CB -0.768 68.130 68.868 0.051 0.000 1.034 35 T HN 0.435 8.727 8.240 0.088 0.000 0.685 36 I N 7.776 128.391 120.570 0.076 0.000 3.173 36 I HA -0.398 3.993 4.170 0.117 -0.150 0.323 36 I C 0.389 176.541 176.117 0.059 0.000 1.194 36 I CA 1.875 63.239 61.300 0.107 0.000 1.464 36 I CB 0.301 38.411 38.000 0.184 0.000 1.295 36 I HN -0.078 8.176 8.210 0.074 0.000 0.556 37 V N 3.182 123.110 119.914 0.023 0.000 2.850 37 V HA 0.235 4.349 4.120 -0.008 0.000 0.284 37 V C -1.690 174.361 176.094 -0.071 0.000 0.940 37 V CA -1.334 60.955 62.300 -0.019 0.000 1.131 37 V CB 0.434 32.245 31.823 -0.021 0.000 1.024 37 V HN 0.123 8.328 8.190 0.026 0.000 0.513 38 G N 0.840 109.577 108.800 -0.105 0.000 2.663 38 G HA2 -0.291 3.570 3.960 -0.165 0.000 0.686 38 G HA3 -0.291 3.592 3.960 -0.128 0.000 0.686 38 G C -2.811 171.875 174.900 -0.357 0.000 1.288 38 G CA -0.535 44.459 45.100 -0.176 0.000 0.836 38 G HN -0.449 7.797 8.290 -0.073 0.000 0.584 39 E N -1.296 118.674 120.200 -0.385 0.000 2.412 39 E HA 0.775 4.877 4.350 -0.412 0.000 0.279 39 E C -2.222 174.288 176.600 -0.150 0.000 0.984 39 E CA -1.716 54.373 56.400 -0.518 0.000 0.788 39 E CB 3.016 31.892 29.700 -1.375 0.000 1.277 39 E HN -0.048 8.163 8.360 -0.248 0.000 0.455 40 E N 2.494 122.712 120.200 0.029 0.000 2.311 40 E HA 0.213 4.597 4.350 0.056 0.000 0.281 40 E C -0.777 175.946 176.600 0.205 0.000 0.905 40 E CA -0.342 56.126 56.400 0.113 0.000 0.778 40 E CB 2.155 31.943 29.700 0.146 0.000 1.240 40 E HN 0.152 8.564 8.360 0.087 0.000 0.410 41 G N 3.817 112.707 108.800 0.150 0.000 2.578 41 G HA2 -0.376 3.651 3.960 0.112 0.000 0.275 41 G HA3 -0.376 3.731 3.960 0.245 0.000 0.275 41 G C -0.195 174.785 174.900 0.132 0.000 1.271 41 G CA 0.518 45.721 45.100 0.172 0.000 0.941 41 G HN 0.347 8.696 8.290 0.098 0.000 0.564 42 A N 3.279 126.093 122.820 -0.011 0.000 2.426 42 A HA 0.005 4.206 4.320 -0.198 0.000 0.247 42 A C -1.932 175.070 177.584 -0.970 0.000 1.389 42 A CA -0.265 51.515 52.037 -0.428 0.000 1.129 42 A CB -1.472 17.193 19.000 -0.559 0.000 0.928 42 A HN 0.366 8.577 8.150 0.101 0.000 0.557 43 F N -4.204 115.874 119.950 0.213 0.000 2.668 43 F HA 0.432 5.248 4.527 0.262 -0.131 0.309 43 F C -1.906 174.125 175.800 0.384 0.000 1.117 43 F CA -1.004 57.162 58.000 0.277 0.000 0.951 43 F CB 3.925 43.075 39.000 0.251 0.000 1.323 43 F HN -0.466 7.839 8.300 0.233 0.135 0.451 44 Y N -0.964 119.519 120.300 0.304 0.000 2.549 44 Y HA 0.239 4.883 4.550 0.157 0.000 0.339 44 Y C -1.638 174.315 175.900 0.088 0.000 1.053 44 Y CA -0.991 57.208 58.100 0.165 0.000 1.105 44 Y CB 4.733 43.248 38.460 0.091 0.000 1.258 44 Y HN 0.881 9.518 8.280 0.595 0.000 0.478 45 K N 0.920 121.308 120.400 -0.020 0.000 2.130 45 K HA 0.321 4.416 4.320 -0.375 0.000 0.268 45 K C -1.227 175.340 176.600 -0.054 0.000 0.983 45 K CA -1.107 55.071 56.287 -0.182 0.000 0.893 45 K CB 2.304 34.661 32.500 -0.237 0.000 1.066 45 K HN 0.215 8.371 8.250 -0.156 0.000 0.450 46 I N -2.614 117.910 120.570 -0.077 0.000 3.279 46 I HA 0.387 4.575 4.170 0.029 0.000 0.315 46 I C -2.566 173.570 176.117 0.032 0.000 1.225 46 I CA -1.624 59.683 61.300 0.012 0.000 0.947 46 I CB 3.825 41.854 38.000 0.049 0.000 1.293 46 I HN -0.123 7.984 8.210 -0.171 0.000 0.468 47 E N 0.534 120.784 120.200 0.083 0.000 2.316 47 E HA 0.431 4.996 4.350 0.113 -0.147 0.254 47 E C -2.022 174.683 176.600 0.176 0.000 0.902 47 E CA -0.685 55.779 56.400 0.106 0.000 0.801 47 E CB 2.308 32.047 29.700 0.067 0.000 1.270 47 E HN -0.029 8.387 8.360 0.094 0.000 0.414 48 Y N 6.250 126.555 120.300 0.009 0.000 2.609 48 Y HA 0.234 4.787 4.550 0.006 0.000 0.342 48 Y C -1.021 174.876 175.900 -0.005 0.000 1.058 48 Y CA -0.539 57.563 58.100 0.003 0.000 1.055 48 Y CB 3.843 42.305 38.460 0.003 0.000 1.292 48 Y HN 0.493 8.876 8.280 0.171 0.000 0.476 49 K N 0.615 120.582 120.400 -0.722 0.000 3.048 49 K HA -0.438 3.578 4.320 -0.507 0.000 0.274 49 K C 0.186 176.667 176.600 -0.199 0.000 1.098 49 K CA 1.288 57.339 56.287 -0.394 0.000 0.807 49 K CB -1.083 31.350 32.500 -0.112 0.000 1.217 49 K HN 0.820 7.983 8.250 -1.811 0.000 0.477 50 G N -6.392 102.301 108.800 -0.178 0.000 2.220 50 G HA2 -0.336 3.581 3.960 -0.072 0.000 0.269 50 G HA3 -0.336 3.573 3.960 -0.084 0.000 0.269 50 G C -0.642 174.235 174.900 -0.038 0.000 0.977 50 G CA 0.648 45.696 45.100 -0.087 0.000 0.634 50 G HN 0.233 8.339 8.290 -0.238 0.042 0.539 51 S N -0.292 115.380 115.700 -0.047 0.000 2.747 51 S HA 0.416 4.851 4.470 -0.058 0.000 0.300 51 S C -1.974 172.618 174.600 -0.012 0.000 1.121 51 S CA -1.057 57.102 58.200 -0.069 0.000 0.995 51 S CB 1.986 65.111 63.200 -0.126 0.000 1.113 51 S HN -0.124 7.922 8.310 -0.067 0.224 0.547 52 H N -2.528 116.537 119.070 -0.009 0.000 2.679 52 H HA 0.476 5.121 4.556 -0.036 -0.111 0.360 52 H C -0.515 174.784 175.328 -0.049 0.000 1.105 52 H CA -1.904 54.117 56.048 -0.044 0.000 1.196 52 H CB 2.338 32.053 29.762 -0.078 0.000 1.636 52 H HN 0.072 7.955 8.280 -0.660 0.000 0.531 53 G N 1.177 109.974 108.800 -0.005 0.000 2.696 53 G HA2 0.343 4.373 3.960 0.117 0.000 0.295 53 G HA3 0.343 4.321 3.960 0.031 0.000 0.295 53 G C -2.696 172.163 174.900 -0.068 0.000 1.398 53 G CA -0.089 45.022 45.100 0.017 0.000 0.920 53 G HN -0.154 8.137 8.290 0.003 0.000 0.492 54 Y N -0.948 119.383 120.300 0.053 0.000 2.320 54 Y HA 0.553 5.366 4.550 0.126 -0.187 0.324 54 Y C -0.434 175.524 175.900 0.097 0.000 1.190 54 Y CA -0.305 57.836 58.100 0.069 0.000 1.215 54 Y CB 1.974 40.409 38.460 -0.041 0.000 1.221 54 Y HN -0.475 8.072 8.280 0.446 0.000 0.486 55 V N 0.230 120.353 119.914 0.348 0.000 2.971 55 V HA 0.317 4.603 4.120 0.276 0.000 0.309 55 V C -0.892 175.466 176.094 0.440 0.000 1.130 55 V CA -2.268 60.219 62.300 0.313 0.000 0.964 55 V CB 4.406 36.325 31.823 0.161 0.000 1.029 55 V HN -0.153 8.268 8.190 0.385 0.000 0.427 56 A N 4.450 127.484 122.820 0.357 0.000 2.511 56 A HA 0.035 4.514 4.320 -0.040 -0.183 0.242 56 A C 0.721 178.370 177.584 0.109 0.000 1.069 56 A CA 0.290 52.416 52.037 0.148 0.000 0.763 56 A CB 0.394 19.429 19.000 0.059 0.000 1.001 56 A HN 0.456 8.765 8.150 0.264 0.000 0.498 57 K N 3.568 123.978 120.400 0.016 0.000 2.262 57 K HA -0.129 4.133 4.320 -0.098 0.000 0.200 57 K C 0.976 177.545 176.600 -0.052 0.000 1.049 57 K CA 1.903 58.144 56.287 -0.077 0.000 0.979 57 K CB 0.028 32.406 32.500 -0.203 0.000 0.773 57 K HN 0.246 8.455 8.250 -0.068 0.000 0.474 58 E N -0.489 119.712 120.200 0.002 0.000 2.106 58 E HA -0.254 4.052 4.350 -0.073 0.000 0.192 58 E C 0.762 177.341 176.600 -0.036 0.000 0.984 58 E CA 2.252 58.635 56.400 -0.028 0.000 0.806 58 E CB -0.901 28.777 29.700 -0.037 0.000 0.750 58 E HN 0.114 8.475 8.360 0.002 0.000 0.458 59 Y N -3.571 116.694 120.300 -0.059 0.000 2.293 59 Y HA -0.189 4.341 4.550 -0.032 0.000 0.291 59 Y C 0.730 176.605 175.900 -0.043 0.000 1.137 59 Y CA 1.419 59.498 58.100 -0.035 0.000 1.202 59 Y CB 0.123 38.578 38.460 -0.009 0.000 0.990 59 Y HN -0.037 8.499 8.280 0.447 0.012 0.537 60 I N 0.000 120.622 120.570 0.086 0.000 2.984 60 I HA 0.000 4.295 4.170 0.024 -0.111 0.288 60 I CA 0.000 61.305 61.300 0.008 0.000 1.566 60 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 60 I HN 0.000 8.146 8.210 0.099 0.123 0.494