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 1vyx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEDEDVPVCW ICNEELGNER FRACGCTGEL ENVHRSCLST WLTISRNTAC DATA SEQUENCE QICGVVYNTR 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 4.480 4.480 0.001 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 E N 1.376 121.575 120.200 -0.001 0.000 2.442 2 E HA 0.037 4.626 4.350 -0.002 -0.240 0.195 2 E C -0.240 176.358 176.600 -0.002 0.000 1.030 2 E CA 1.627 58.026 56.400 -0.002 0.000 0.869 2 E CB 0.150 29.848 29.700 -0.003 0.000 0.857 2 E HN 0.245 8.604 8.360 -0.002 0.000 0.505 3 D N -1.963 118.436 120.400 -0.001 0.000 2.384 3 D HA -0.151 4.488 4.640 -0.002 0.000 0.222 3 D C -0.344 175.957 176.300 0.001 0.000 0.976 3 D CA 0.901 54.901 54.000 -0.001 0.000 0.915 3 D CB -0.740 40.061 40.800 0.000 0.000 0.896 3 D HN -0.037 8.280 8.370 -0.001 0.052 0.523 4 E N -0.697 119.504 120.200 0.001 0.000 2.589 4 E HA -0.291 4.061 4.350 0.004 0.000 0.266 4 E C -0.133 176.468 176.600 0.002 0.000 1.387 4 E CA 0.027 56.428 56.400 0.002 0.000 1.155 4 E CB 0.459 30.160 29.700 0.002 0.000 0.967 4 E HN -0.779 7.502 8.360 0.001 0.079 0.529 5 D N -2.838 117.564 120.400 0.003 0.000 10.788 5 D HA -0.350 4.293 4.640 0.004 0.000 0.346 5 D C -1.917 174.385 176.300 0.004 0.000 3.133 5 D CA 0.768 54.770 54.000 0.004 0.000 2.671 5 D CB 0.250 41.051 40.800 0.002 0.000 1.209 5 D HN 0.331 8.704 8.370 0.004 0.000 0.941 6 V N 3.577 123.495 119.914 0.006 0.000 2.370 6 V HA 0.269 4.392 4.120 0.005 0.000 0.283 6 V C -1.385 174.710 176.094 0.002 0.000 1.023 6 V CA -3.225 59.078 62.300 0.006 0.000 0.857 6 V CB 0.392 32.222 31.823 0.012 0.000 0.985 6 V HN 0.147 8.341 8.190 0.006 0.000 0.443 7 P HA 0.134 4.552 4.420 -0.004 0.000 0.274 7 P C -1.926 175.360 177.300 -0.023 0.000 1.246 7 P CA -0.792 62.301 63.100 -0.011 0.000 0.795 7 P CB 0.935 32.625 31.700 -0.016 0.000 1.006 8 V N -1.647 118.257 119.914 -0.018 0.000 2.680 8 V HA 0.074 4.306 4.120 -0.041 -0.136 0.309 8 V C -0.415 175.645 176.094 -0.056 0.000 1.052 8 V CA -3.087 59.196 62.300 -0.029 0.000 0.908 8 V CB 2.489 34.316 31.823 0.007 0.000 1.001 8 V HN 0.046 8.236 8.190 -0.000 0.000 0.431 9 C N 5.547 124.750 119.300 -0.162 0.000 2.648 9 C HA 0.075 4.619 4.460 -0.214 -0.212 0.406 9 C C 1.987 176.861 174.990 -0.193 0.000 1.406 9 C CA -0.861 58.010 59.018 -0.245 0.000 1.610 9 C CB -0.554 27.017 27.740 -0.281 0.000 2.451 9 C HN 0.645 8.668 8.230 -0.164 0.109 0.608 10 W N 7.240 128.462 121.300 -0.130 0.000 2.538 10 W HA -0.124 4.541 4.660 -0.101 -0.065 0.254 10 W C -0.605 175.806 176.519 -0.180 0.000 1.249 10 W CA 0.662 57.926 57.345 -0.135 0.000 1.253 10 W CB -1.418 27.954 29.460 -0.148 0.000 1.130 10 W HN 0.482 8.770 8.180 0.180 0.000 0.618 11 I N 0.363 120.234 120.570 -1.165 0.000 2.270 11 I HA -0.231 3.279 4.170 -1.100 0.000 0.239 11 I C 1.209 177.034 176.117 -0.488 0.000 1.080 11 I CA 2.045 62.670 61.300 -1.125 0.000 1.383 11 I CB 0.349 37.443 38.000 -1.510 0.000 1.097 11 I HN -0.542 6.771 8.210 -1.396 0.060 0.420 12 C N -4.510 114.586 119.300 -0.340 0.000 2.791 12 C HA 0.220 4.588 4.460 -0.154 0.000 0.270 12 C C 0.454 175.391 174.990 -0.088 0.000 1.257 12 C CA -1.092 57.828 59.018 -0.163 0.000 1.699 12 C CB 0.477 28.145 27.740 -0.120 0.000 1.904 12 C HN -0.307 7.701 8.230 -0.370 0.000 0.603 13 N N 0.280 118.928 118.700 -0.088 0.000 2.708 13 N HA -0.425 4.376 4.740 -0.017 -0.071 0.255 13 N C -2.152 173.365 175.510 0.010 0.000 1.046 13 N CA 1.614 54.648 53.050 -0.026 0.000 0.715 13 N CB -1.822 36.652 38.487 -0.021 0.000 0.895 13 N HN 0.183 8.405 8.380 -0.157 0.064 0.545 14 E N -1.733 118.505 120.200 0.062 0.000 2.290 14 E HA 0.214 4.603 4.350 0.065 0.000 0.274 14 E C -1.552 175.156 176.600 0.180 0.000 0.889 14 E CA -1.778 54.698 56.400 0.127 0.000 0.760 14 E CB 3.619 33.402 29.700 0.139 0.000 1.206 14 E HN -0.854 7.540 8.360 0.056 0.000 0.419 15 E N 6.545 126.808 120.200 0.105 0.000 2.452 15 E HA -0.089 4.490 4.350 0.021 -0.216 0.261 15 E C 0.811 177.492 176.600 0.136 0.000 0.987 15 E CA 2.044 58.485 56.400 0.069 0.000 0.926 15 E CB 0.220 29.950 29.700 0.049 0.000 0.934 15 E HN 0.653 9.058 8.360 0.075 0.000 0.452 16 L N -0.433 120.802 121.223 0.019 0.000 2.685 16 L HA 0.536 5.075 4.340 0.331 0.000 0.235 16 L C 1.587 178.484 176.870 0.045 0.000 1.070 16 L CA -0.286 54.590 54.840 0.061 0.000 0.888 16 L CB 1.017 42.876 42.059 -0.334 0.000 1.203 16 L HN 0.514 8.716 8.230 -0.046 0.000 0.499 17 G N -0.759 108.048 108.800 0.012 0.000 2.435 17 G HA2 -0.404 3.573 3.960 0.028 0.000 0.245 17 G HA3 -0.404 3.563 3.960 0.012 0.000 0.245 17 G C -0.509 174.400 174.900 0.016 0.000 1.073 17 G CA 1.641 46.752 45.100 0.018 0.000 0.638 17 G HN -0.148 8.137 8.290 -0.009 0.000 0.521 18 N N -3.264 115.449 118.700 0.021 0.000 3.664 18 N HA -0.084 4.668 4.740 0.019 0.000 0.129 18 N C -1.864 173.676 175.510 0.051 0.000 0.945 18 N CA -0.046 53.021 53.050 0.028 0.000 3.053 18 N CB -0.083 38.421 38.487 0.029 0.000 1.250 18 N HN -0.236 8.043 8.380 0.025 0.116 0.800 19 E N 1.406 121.641 120.200 0.059 0.000 2.463 19 E HA -0.239 4.176 4.350 0.109 0.000 0.248 19 E C -0.272 176.413 176.600 0.141 0.000 1.106 19 E CA 0.222 56.688 56.400 0.111 0.000 0.946 19 E CB -0.432 29.351 29.700 0.138 0.000 0.971 19 E HN 0.090 8.466 8.360 0.026 0.000 0.478 20 R N 5.880 126.456 120.500 0.126 0.000 2.498 20 R HA -0.132 4.278 4.340 0.117 0.000 0.334 20 R C -0.891 175.560 176.300 0.251 0.000 1.106 20 R CA 0.592 56.776 56.100 0.141 0.000 0.995 20 R CB -0.946 29.413 30.300 0.099 0.000 0.989 20 R HN -0.071 8.259 8.270 0.100 0.000 0.455 21 F N 4.694 124.674 119.950 0.050 0.000 3.034 21 F HA 0.218 4.786 4.527 0.068 0.000 0.371 21 F C -1.532 174.319 175.800 0.085 0.000 1.233 21 F CA -2.796 55.246 58.000 0.069 0.000 1.134 21 F CB 2.639 41.684 39.000 0.074 0.000 1.495 21 F HN -0.457 7.979 8.300 0.226 0.000 0.563 22 R N 7.706 128.332 120.500 0.209 0.000 2.387 22 R HA -0.091 4.192 4.340 -0.094 0.000 0.321 22 R C -0.831 175.355 176.300 -0.190 0.000 1.174 22 R CA 0.797 56.880 56.100 -0.028 0.000 1.002 22 R CB -0.689 29.656 30.300 0.075 0.000 1.028 22 R HN 0.298 8.783 8.270 0.359 0.000 0.482 23 A N 3.416 125.916 122.820 -0.534 0.000 2.456 23 A HA 0.180 4.694 4.320 -0.019 -0.205 0.237 23 A C -1.661 175.889 177.584 -0.056 0.000 1.217 23 A CA -0.295 51.536 52.037 -0.344 0.000 0.962 23 A CB 1.440 19.822 19.000 -1.030 0.000 1.079 23 A HN 0.316 8.138 8.150 -0.546 0.000 0.536 24 C N -2.784 116.445 119.300 -0.118 0.000 2.948 24 C HA -0.037 4.373 4.460 -0.083 0.000 0.328 24 C C -1.690 173.249 174.990 -0.085 0.000 1.289 24 C CA -0.015 58.956 59.018 -0.080 0.000 1.200 24 C CB 1.072 28.788 27.740 -0.040 0.000 1.341 24 C HN -0.507 7.621 8.230 -0.170 0.000 0.462 25 G N 0.784 109.538 108.800 -0.077 0.000 4.951 25 G HA2 0.311 4.237 3.960 -0.056 0.000 0.282 25 G HA3 0.311 4.376 3.960 -0.064 -0.144 0.282 25 G C -0.525 174.333 174.900 -0.070 0.000 1.301 25 G CA -0.260 44.800 45.100 -0.066 0.000 0.975 25 G HN 0.357 8.599 8.290 -0.079 0.000 0.589 26 C N -0.471 118.776 119.300 -0.089 0.000 2.749 26 C HA 0.004 4.412 4.460 -0.087 0.000 0.296 26 C C -0.379 174.565 174.990 -0.076 0.000 2.037 26 C CA 0.094 59.054 59.018 -0.096 0.000 1.942 26 C CB 1.345 28.999 27.740 -0.143 0.000 1.929 26 C HN -0.435 7.736 8.230 -0.099 0.000 0.552 27 T N 0.855 115.364 114.554 -0.076 0.000 3.231 27 T HA 0.206 4.528 4.350 -0.048 0.000 0.292 27 T C -0.689 173.978 174.700 -0.055 0.000 1.001 27 T CA 0.136 62.203 62.100 -0.056 0.000 0.920 27 T CB -0.176 68.663 68.868 -0.047 0.000 1.140 27 T HN -0.063 8.124 8.240 -0.089 0.000 0.525 28 G N 2.917 111.674 108.800 -0.071 0.000 3.195 28 G HA2 0.241 4.159 3.960 -0.070 0.000 0.217 28 G HA3 0.241 4.176 3.960 -0.041 0.000 0.217 28 G C -0.401 174.468 174.900 -0.053 0.000 1.166 28 G CA -0.445 44.619 45.100 -0.060 0.000 0.812 28 G HN -0.861 7.374 8.290 -0.092 0.000 0.617 29 E N 0.582 120.760 120.200 -0.036 0.000 2.085 29 E HA -0.391 3.984 4.350 0.041 0.000 0.194 29 E C 2.106 178.728 176.600 0.037 0.000 0.994 29 E CA 2.530 58.949 56.400 0.032 0.000 0.801 29 E CB -0.280 29.478 29.700 0.097 0.000 0.743 29 E HN 0.206 8.542 8.360 -0.039 0.000 0.453 30 L N -0.612 120.492 121.223 -0.198 0.000 2.089 30 L HA -0.295 3.613 4.340 -0.720 0.000 0.213 30 L C 1.936 178.755 176.870 -0.086 0.000 1.079 30 L CA 2.466 57.073 54.840 -0.389 0.000 0.758 30 L CB -1.173 40.552 42.059 -0.556 0.000 0.891 30 L HN -0.043 8.026 8.230 -0.253 0.009 0.433 31 E N -3.345 116.811 120.200 -0.074 0.000 2.171 31 E HA -0.326 3.983 4.350 -0.068 0.000 0.197 31 E C 0.144 176.731 176.600 -0.021 0.000 0.997 31 E CA 2.311 58.681 56.400 -0.050 0.000 0.810 31 E CB 0.305 29.979 29.700 -0.043 0.000 0.738 31 E HN -0.558 7.630 8.360 -0.092 0.117 0.467 32 N N -1.294 117.418 118.700 0.020 0.000 2.399 32 N HA 0.158 4.890 4.740 -0.014 0.000 0.280 32 N C -2.145 173.386 175.510 0.036 0.000 1.008 32 N CA -0.842 52.211 53.050 0.005 0.000 0.894 32 N CB 1.943 40.418 38.487 -0.020 0.000 1.273 32 N HN 0.024 8.296 8.380 0.041 0.132 0.486 33 V N 3.210 123.127 119.914 0.004 0.000 2.969 33 V HA 0.202 4.193 4.120 -0.215 0.000 0.304 33 V C -2.662 173.446 176.094 0.023 0.000 1.192 33 V CA -2.278 59.995 62.300 -0.045 0.000 0.962 33 V CB 3.300 35.236 31.823 0.188 0.000 1.045 33 V HN 0.214 8.407 8.190 0.005 0.000 0.428 34 H N 5.314 124.421 119.070 0.062 0.000 2.886 34 H HA 0.055 4.678 4.556 0.110 0.000 0.329 34 H C 0.636 176.053 175.328 0.149 0.000 1.044 34 H CA 0.430 56.528 56.048 0.084 0.000 1.456 34 H CB 0.932 30.675 29.762 -0.032 0.000 1.464 34 H HN 0.359 8.438 8.280 -0.335 0.000 0.573 35 R N 6.263 126.873 120.500 0.183 0.000 2.237 35 R HA -0.323 3.592 4.340 -0.707 0.000 0.219 35 R C 0.921 177.085 176.300 -0.227 0.000 1.080 35 R CA 3.089 58.922 56.100 -0.445 0.000 0.995 35 R CB -0.257 29.520 30.300 -0.871 0.000 0.875 35 R HN 0.441 8.828 8.270 0.196 0.000 0.462 36 S N -0.379 115.279 115.700 -0.070 0.000 2.338 36 S HA -0.256 4.157 4.470 -0.094 0.000 0.218 36 S C 1.537 176.112 174.600 -0.041 0.000 1.032 36 S CA 3.616 61.774 58.200 -0.070 0.000 0.999 36 S CB -0.438 62.720 63.200 -0.070 0.000 0.905 36 S HN 0.064 8.335 8.310 0.015 0.047 0.439 37 C N -1.618 117.668 119.300 -0.025 0.000 2.485 37 C HA 0.054 4.507 4.460 -0.011 0.000 0.277 37 C C 1.489 176.491 174.990 0.020 0.000 1.376 37 C CA 1.397 60.398 59.018 -0.028 0.000 1.759 37 C CB -0.349 27.333 27.740 -0.096 0.000 1.970 37 C HN -0.288 7.939 8.230 -0.005 0.000 0.509 38 L N 1.943 123.183 121.223 0.029 0.000 1.993 38 L HA -0.164 4.213 4.340 0.061 0.000 0.206 38 L C 1.471 178.479 176.870 0.231 0.000 1.074 38 L CA 2.961 57.888 54.840 0.145 0.000 0.746 38 L CB -0.662 41.582 42.059 0.309 0.000 0.896 38 L HN 0.058 8.314 8.230 0.042 0.000 0.435 39 S N -2.291 113.476 115.700 0.112 0.000 2.380 39 S HA -0.310 4.223 4.470 0.105 0.000 0.229 39 S C 1.681 176.303 174.600 0.037 0.000 1.043 39 S CA 3.570 61.792 58.200 0.037 0.000 1.038 39 S CB -0.414 62.699 63.200 -0.144 0.000 0.872 39 S HN -0.411 7.827 8.310 0.043 0.098 0.456 40 T N 1.546 116.122 114.554 0.037 0.000 2.896 40 T HA -0.069 4.281 4.350 -0.001 0.000 0.263 40 T C 0.865 175.600 174.700 0.059 0.000 1.050 40 T CA 2.711 64.827 62.100 0.027 0.000 1.140 40 T CB 0.261 69.138 68.868 0.015 0.000 0.877 40 T HN -0.711 7.539 8.240 0.027 0.006 0.457 41 W N 3.101 124.352 121.300 -0.082 0.000 2.332 41 W HA -0.353 4.271 4.660 -0.060 0.000 0.321 41 W C 1.309 177.801 176.519 -0.045 0.000 1.219 41 W CA 4.327 61.627 57.345 -0.075 0.000 1.277 41 W CB -0.294 29.089 29.460 -0.129 0.000 1.161 41 W HN -0.057 8.082 8.180 0.260 0.197 0.476 42 L N -4.472 116.532 121.223 -0.364 0.000 2.129 42 L HA -0.412 3.085 4.340 -1.405 0.000 0.212 42 L C 2.190 178.841 176.870 -0.365 0.000 1.087 42 L CA 3.774 58.189 54.840 -0.708 0.000 0.757 42 L CB -1.488 40.361 42.059 -0.350 0.000 0.896 42 L HN 0.291 8.667 8.230 0.243 0.000 0.434 43 T N 1.373 115.817 114.554 -0.182 0.000 2.777 43 T HA -0.270 4.034 4.350 -0.077 0.000 0.266 43 T C 1.880 176.497 174.700 -0.139 0.000 1.040 43 T CA 4.129 66.165 62.100 -0.107 0.000 1.141 43 T CB -0.274 68.564 68.868 -0.050 0.000 0.868 43 T HN -0.626 7.438 8.240 -0.118 0.106 0.444 44 I N 0.405 120.872 120.570 -0.171 0.000 2.333 44 I HA -0.242 3.872 4.170 -0.095 0.000 0.246 44 I C 1.315 177.307 176.117 -0.209 0.000 1.106 44 I CA 2.760 63.973 61.300 -0.145 0.000 1.411 44 I CB 0.527 38.469 38.000 -0.096 0.000 1.082 44 I HN -0.151 7.857 8.210 -0.178 0.095 0.420 45 S N -1.171 114.287 115.700 -0.402 0.000 2.561 45 S HA -0.127 4.200 4.470 -0.238 0.000 0.225 45 S C -0.006 174.417 174.600 -0.295 0.000 0.977 45 S CA 0.704 58.662 58.200 -0.404 0.000 0.926 45 S CB 0.391 63.094 63.200 -0.828 0.000 0.769 45 S HN 0.315 8.162 8.310 -0.572 0.120 0.533 46 R N -2.427 117.919 120.500 -0.256 0.000 3.125 46 R HA -0.377 3.881 4.340 -0.105 0.018 0.258 46 R C -2.167 174.061 176.300 -0.120 0.000 0.968 46 R CA 1.050 57.065 56.100 -0.141 0.000 0.656 46 R CB -2.203 28.042 30.300 -0.092 0.000 1.251 46 R HN -0.203 7.651 8.270 -0.280 0.248 0.428 47 N N -1.145 117.482 118.700 -0.122 0.000 2.229 47 N HA 0.245 5.018 4.740 0.054 0.000 0.298 47 N C -0.772 174.903 175.510 0.274 0.000 1.114 47 N CA -0.672 52.409 53.050 0.051 0.000 0.776 47 N CB 3.042 41.501 38.487 -0.046 0.000 1.501 47 N HN 0.248 8.392 8.380 -0.173 0.132 0.474 48 T N -4.318 110.404 114.554 0.281 0.000 2.954 48 T HA 0.031 4.609 4.350 0.380 0.000 0.252 48 T C -1.470 173.095 174.700 -0.226 0.000 0.983 48 T CA 0.099 62.332 62.100 0.221 0.000 0.941 48 T CB 0.999 69.908 68.868 0.068 0.000 1.141 48 T HN 0.100 8.445 8.240 0.174 0.000 0.500 49 A N -0.224 122.281 122.820 -0.525 0.000 2.539 49 A HA 0.254 3.722 4.320 -1.652 -0.139 0.296 49 A C -1.722 175.408 177.584 -0.757 0.000 1.073 49 A CA -1.229 50.179 52.037 -1.048 0.000 0.700 49 A CB 2.540 21.302 19.000 -0.396 0.000 1.296 49 A HN -0.581 7.498 8.150 -0.119 0.000 0.405 50 C N 2.761 121.699 119.300 -0.603 0.000 2.590 50 C HA -0.173 4.531 4.460 0.407 0.000 0.411 50 C C 1.840 176.829 174.990 -0.001 0.000 1.420 50 C CA 1.007 60.039 59.018 0.024 0.000 1.643 50 C CB 2.261 29.993 27.740 -0.014 0.000 2.528 50 C HN 0.591 8.281 8.230 -0.741 0.096 0.606 51 Q N 7.773 127.624 119.800 0.086 0.000 2.415 51 Q HA -0.026 4.323 4.340 0.015 0.000 0.206 51 Q C -0.584 175.411 176.000 -0.008 0.000 0.946 51 Q CA 1.578 57.405 55.803 0.039 0.000 0.951 51 Q CB -0.453 28.341 28.738 0.093 0.000 1.026 51 Q HN 0.843 9.228 8.270 0.192 0.000 0.510 52 I N 0.535 121.079 120.570 -0.044 0.000 2.810 52 I HA -0.097 4.038 4.170 -0.057 0.000 0.262 52 I C 1.095 177.173 176.117 -0.066 0.000 1.131 52 I CA 1.843 63.100 61.300 -0.071 0.000 1.453 52 I CB 1.371 39.293 38.000 -0.129 0.000 1.161 52 I HN -0.216 7.872 8.210 -0.045 0.095 0.444 53 C N -3.474 115.783 119.300 -0.072 0.000 3.364 53 C HA 0.388 4.813 4.460 -0.057 0.000 0.340 53 C C 1.001 175.953 174.990 -0.064 0.000 1.336 53 C CA -0.865 58.114 59.018 -0.066 0.000 1.778 53 C CB 4.203 31.898 27.740 -0.074 0.000 2.398 53 C HN -0.334 7.848 8.230 -0.079 0.000 0.667 54 G N 2.134 110.890 108.800 -0.074 0.000 2.207 54 G HA2 -0.352 3.570 3.960 -0.063 0.000 0.216 54 G HA3 -0.352 3.628 3.960 -0.083 -0.070 0.216 54 G C -1.509 173.327 174.900 -0.106 0.000 1.053 54 G CA 0.282 45.333 45.100 -0.081 0.000 0.764 54 G HN -0.218 8.027 8.290 -0.076 0.000 0.495 55 V N 0.765 120.596 119.914 -0.139 0.000 2.483 55 V HA 0.179 4.229 4.120 -0.115 0.000 0.295 55 V C -0.710 175.222 176.094 -0.269 0.000 1.035 55 V CA -1.661 60.548 62.300 -0.150 0.000 0.896 55 V CB 2.106 33.860 31.823 -0.114 0.000 0.986 55 V HN -0.822 7.285 8.190 -0.138 0.000 0.447 56 V N 5.594 125.376 119.914 -0.220 0.000 2.924 56 V HA -0.138 3.825 4.120 -0.472 -0.127 0.305 56 V C 1.124 177.083 176.094 -0.225 0.000 1.073 56 V CA 0.204 62.330 62.300 -0.290 0.000 1.098 56 V CB 0.174 31.933 31.823 -0.108 0.000 1.000 56 V HN 0.311 8.418 8.190 -0.138 0.000 0.484 57 Y N 3.463 123.843 120.300 0.133 0.000 2.263 57 Y HA -0.200 4.485 4.550 0.094 -0.078 0.292 57 Y C 0.811 176.891 175.900 0.300 0.000 1.130 57 Y CA 0.545 58.773 58.100 0.213 0.000 1.179 57 Y CB 0.336 39.007 38.460 0.351 0.000 0.998 57 Y HN 0.562 8.488 8.280 -0.421 0.102 0.532 58 N N -3.329 115.584 118.700 0.355 0.000 2.614 58 N HA -0.383 4.476 4.740 0.199 0.000 0.276 58 N C -1.790 173.949 175.510 0.381 0.000 1.119 58 N CA 0.764 53.983 53.050 0.281 0.000 0.742 58 N CB -0.910 37.697 38.487 0.201 0.000 0.900 58 N HN 0.275 8.821 8.380 0.276 0.000 0.549 59 T N -5.143 109.588 114.554 0.294 0.000 2.902 59 T HA 0.052 4.433 4.350 0.051 0.000 0.283 59 T C -0.095 174.627 174.700 0.037 0.000 1.009 59 T CA -1.277 60.885 62.100 0.104 0.000 1.051 59 T CB 1.377 70.257 68.868 0.020 0.000 0.999 59 T HN -0.442 7.957 8.240 0.265 0.000 0.474 60 R N 0.000 120.483 120.500 -0.028 0.000 2.786 60 R HA 0.000 4.352 4.340 0.020 0.000 0.208 60 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 60 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 60 R HN 0.000 8.210 8.270 -0.099 0.000 0.535