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 1x3q_20_A DATA FIRST_RESID 1 DATA SEQUENCE GSQVFEYAEV DEIVEKRGKG KDVEYLVRWK DGGDCEWVKG VHVAEDVAKD DATA SEQUENCE YEDGLEY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.981 3.960 0.035 0.000 0.244 1 G C 0.000 174.935 174.900 0.058 0.000 0.946 1 G CA 0.000 45.125 45.100 0.041 0.000 0.502 2 S N 0.866 116.601 115.700 0.058 0.000 2.356 2 S HA -0.265 4.247 4.470 0.070 0.000 0.223 2 S C 0.566 175.247 174.600 0.135 0.000 1.032 2 S CA 1.506 59.753 58.200 0.077 0.000 1.005 2 S CB 0.241 63.474 63.200 0.056 0.000 0.867 2 S HN 0.159 8.495 8.310 0.044 0.000 0.449 3 Q N 1.154 121.051 119.800 0.161 0.000 2.255 3 Q HA -0.126 4.650 4.340 0.515 -0.126 0.280 3 Q C -0.108 176.055 176.000 0.270 0.000 1.068 3 Q CA 0.093 56.096 55.803 0.333 0.000 0.911 3 Q CB 0.251 29.153 28.738 0.274 0.000 1.157 3 Q HN -0.187 8.146 8.270 0.105 0.000 0.380 4 V N 2.790 122.849 119.914 0.243 0.000 2.275 4 V HA -0.258 3.931 4.120 0.115 0.000 0.215 4 V C 0.807 177.009 176.094 0.179 0.000 1.008 4 V CA 1.720 64.099 62.300 0.130 0.000 1.036 4 V CB 0.244 32.084 31.823 0.028 0.000 0.663 4 V HN 0.024 8.384 8.190 0.283 0.000 0.468 5 F N -0.785 119.128 119.950 -0.062 0.000 2.080 5 F HA -0.176 4.335 4.527 -0.027 0.000 0.258 5 F C 1.236 177.077 175.800 0.067 0.000 1.131 5 F CA 0.453 58.435 58.000 -0.030 0.000 1.242 5 F CB 0.965 39.912 39.000 -0.089 0.000 1.701 5 F HN -0.272 8.114 8.300 0.143 0.000 0.494 6 E N 0.441 120.496 120.200 -0.241 0.000 2.085 6 E HA -0.370 3.905 4.350 -0.124 0.000 0.194 6 E C -0.012 176.706 176.600 0.196 0.000 0.994 6 E CA 1.837 58.174 56.400 -0.106 0.000 0.801 6 E CB 0.008 29.588 29.700 -0.200 0.000 0.743 6 E HN 0.376 8.238 8.360 -0.831 0.000 0.453 7 Y N -4.822 115.572 120.300 0.157 0.000 4.177 7 Y HA -0.361 4.436 4.550 0.236 -0.105 0.227 7 Y C -1.730 174.239 175.900 0.115 0.000 1.154 7 Y CA 0.584 58.785 58.100 0.168 0.000 1.887 7 Y CB -2.130 36.407 38.460 0.128 0.000 1.594 7 Y HN 0.174 8.660 8.280 0.358 0.009 0.668 8 A N -3.787 119.202 122.820 0.281 0.000 2.911 8 A HA 0.149 4.571 4.320 0.170 0.000 0.304 8 A C -0.350 177.339 177.584 0.175 0.000 1.144 8 A CA -0.517 51.629 52.037 0.181 0.000 0.988 8 A CB 0.110 19.176 19.000 0.111 0.000 1.141 8 A HN -0.078 8.200 8.150 0.256 0.026 0.552 9 E N -0.416 119.910 120.200 0.209 0.000 2.108 9 E HA -0.363 4.076 4.350 0.148 0.000 0.203 9 E C 0.237 176.919 176.600 0.136 0.000 1.022 9 E CA 1.201 57.691 56.400 0.149 0.000 0.823 9 E CB -0.591 29.159 29.700 0.083 0.000 0.744 9 E HN 0.086 8.541 8.360 0.276 0.070 0.456 10 V N -1.357 118.661 119.914 0.173 0.000 4.766 10 V HA -0.362 4.136 4.120 0.266 -0.219 0.260 10 V C -0.812 175.406 176.094 0.206 0.000 0.542 10 V CA 1.255 63.676 62.300 0.202 0.000 0.766 10 V CB -0.564 31.344 31.823 0.142 0.000 0.697 10 V HN -0.177 8.125 8.190 0.190 0.002 1.171 11 D N -3.797 116.712 120.400 0.181 0.000 4.347 11 D HA -0.064 4.690 4.640 0.190 0.000 0.201 11 D C -1.008 175.286 176.300 -0.010 0.000 0.399 11 D CA 0.554 54.627 54.000 0.121 0.000 0.631 11 D CB 0.122 40.987 40.800 0.109 0.000 1.620 11 D HN -0.116 8.332 8.370 0.153 0.014 0.080 12 E N 0.326 120.506 120.200 -0.034 0.000 2.916 12 E HA 0.267 4.527 4.350 -0.150 0.000 0.217 12 E C -1.201 175.249 176.600 -0.250 0.000 1.100 12 E CA -2.201 54.117 56.400 -0.136 0.000 0.891 12 E CB -0.696 28.947 29.700 -0.094 0.000 1.311 12 E HN -0.361 7.879 8.360 0.023 0.134 0.421 13 I N -2.690 117.724 120.570 -0.260 0.000 2.975 13 I HA -0.380 3.640 4.170 -0.251 0.000 0.126 13 I C -1.262 174.760 176.117 -0.159 0.000 0.909 13 I CA 1.301 62.455 61.300 -0.243 0.000 2.776 13 I CB -0.271 37.593 38.000 -0.227 0.000 0.761 13 I HN -0.125 7.930 8.210 -0.259 0.000 0.350 14 V N 4.523 124.432 119.914 -0.009 0.000 3.048 14 V HA -0.022 4.483 4.120 0.399 -0.146 0.241 14 V C -0.481 175.779 176.094 0.276 0.000 1.129 14 V CA 1.264 63.743 62.300 0.297 0.000 1.128 14 V CB 1.625 33.625 31.823 0.296 0.000 0.849 14 V HN 0.248 8.477 8.190 -0.088 -0.092 0.475 15 E N -2.994 117.204 120.200 -0.005 0.000 2.410 15 E HA 0.201 4.561 4.350 0.018 0.000 0.269 15 E C -2.334 174.074 176.600 -0.320 0.000 0.937 15 E CA -1.969 54.346 56.400 -0.140 0.000 0.793 15 E CB 2.057 31.570 29.700 -0.312 0.000 1.314 15 E HN -0.632 7.753 8.360 -0.090 -0.079 0.447 16 K N -1.757 118.422 120.400 -0.369 0.000 2.670 16 K HA 0.922 5.012 4.320 -0.729 -0.207 0.289 16 K C -1.766 174.636 176.600 -0.331 0.000 1.045 16 K CA -1.258 54.721 56.287 -0.514 0.000 0.834 16 K CB 3.445 35.711 32.500 -0.389 0.000 1.531 16 K HN 0.230 8.317 8.250 -0.271 0.000 0.376 17 R N -3.503 116.806 120.500 -0.318 0.000 3.768 17 R HA 0.325 4.668 4.340 0.006 0.000 0.220 17 R C -1.477 174.834 176.300 0.018 0.000 1.021 17 R CA -0.324 55.735 56.100 -0.068 0.000 0.793 17 R CB 1.410 31.704 30.300 -0.010 0.000 1.507 17 R HN -0.004 7.877 8.270 -0.649 0.000 0.397 18 G N -0.935 107.904 108.800 0.064 0.000 4.504 18 G HA2 -0.086 3.949 3.960 0.124 0.000 0.229 18 G HA3 -0.086 3.950 3.960 0.125 0.000 0.229 18 G C -0.933 174.016 174.900 0.082 0.000 3.132 18 G CA -0.060 45.102 45.100 0.103 0.000 0.731 18 G HN 0.099 8.424 8.290 0.059 0.000 0.253 19 K N 0.872 121.313 120.400 0.069 0.000 2.336 19 K HA -0.049 4.304 4.320 0.055 0.000 0.262 19 K C 1.883 178.513 176.600 0.050 0.000 0.992 19 K CA -0.527 55.794 56.287 0.056 0.000 0.927 19 K CB 0.428 32.958 32.500 0.050 0.000 0.956 19 K HN -0.535 7.756 8.250 0.068 0.000 0.495 20 G N 2.454 111.278 108.800 0.040 0.000 2.505 20 G HA2 -0.246 3.734 3.960 0.033 0.000 0.220 20 G HA3 -0.246 3.731 3.960 0.028 0.000 0.220 20 G C -0.198 174.720 174.900 0.029 0.000 1.145 20 G CA 1.808 46.928 45.100 0.033 0.000 0.761 20 G HN 0.179 8.492 8.290 0.038 0.000 0.571 21 K N -0.066 120.351 120.400 0.028 0.000 3.239 21 K HA 0.190 4.522 4.320 0.021 0.000 0.204 21 K C -1.962 174.653 176.600 0.025 0.000 1.126 21 K CA -0.641 55.659 56.287 0.023 0.000 0.948 21 K CB 0.428 32.939 32.500 0.017 0.000 0.818 21 K HN -0.495 7.766 8.250 0.029 0.007 0.480 22 D N -0.208 120.213 120.400 0.035 0.000 2.205 22 D HA 0.012 4.671 4.640 0.031 0.000 0.168 22 D C -2.820 173.514 176.300 0.056 0.000 1.167 22 D CA 0.975 54.998 54.000 0.037 0.000 0.834 22 D CB 1.961 42.778 40.800 0.028 0.000 2.599 22 D HN -0.564 7.831 8.370 0.042 0.000 0.497 23 V N -0.691 119.263 119.914 0.066 0.000 3.232 23 V HA 0.330 4.481 4.120 0.051 0.000 0.303 23 V C -2.940 173.197 176.094 0.072 0.000 1.311 23 V CA -1.734 60.608 62.300 0.070 0.000 1.061 23 V CB 3.855 35.766 31.823 0.148 0.000 1.085 23 V HN -0.059 8.166 8.190 0.059 0.000 0.447 24 E N -3.454 116.691 120.200 -0.091 0.000 2.393 24 E HA 0.129 4.759 4.350 0.262 -0.123 0.282 24 E C -2.407 173.992 176.600 -0.336 0.000 1.096 24 E CA -0.642 55.784 56.400 0.045 0.000 0.866 24 E CB 3.047 32.830 29.700 0.138 0.000 1.232 24 E HN -0.400 7.735 8.360 -0.376 0.000 0.431 25 Y N -1.315 119.098 120.300 0.189 0.000 2.327 25 Y HA 0.696 5.452 4.550 0.006 -0.203 0.325 25 Y C -0.913 174.935 175.900 -0.086 0.000 0.999 25 Y CA -1.660 56.458 58.100 0.029 0.000 1.195 25 Y CB 2.371 40.803 38.460 -0.047 0.000 1.132 25 Y HN -0.105 8.430 8.280 0.425 0.000 0.455 26 L N 0.999 122.161 121.223 -0.102 0.000 3.436 26 L HA 0.115 4.048 4.340 -0.678 0.000 0.214 26 L C -2.503 173.894 176.870 -0.788 0.000 1.065 26 L CA 0.865 55.355 54.840 -0.584 0.000 1.280 26 L CB 1.663 43.358 42.059 -0.607 0.000 1.519 26 L HN -0.067 8.105 8.230 -0.096 0.000 0.702 27 V N 1.036 120.711 119.914 -0.397 0.000 2.778 27 V HA 0.058 4.415 4.120 0.394 0.000 0.356 27 V C -1.205 175.038 176.094 0.248 0.000 1.283 27 V CA -0.673 61.660 62.300 0.056 0.000 1.247 27 V CB -0.146 31.664 31.823 -0.022 0.000 1.408 27 V HN 0.092 8.196 8.190 -0.292 -0.090 0.620 28 R N -1.959 118.706 120.500 0.274 0.000 2.493 28 R HA 0.167 4.687 4.340 0.300 0.000 0.177 28 R C 1.145 177.816 176.300 0.619 0.000 0.861 28 R CA 0.036 56.363 56.100 0.377 0.000 1.083 28 R CB -0.488 29.902 30.300 0.151 0.000 1.328 28 R HN -0.372 7.675 8.270 -0.265 0.063 0.615 29 W N 0.652 121.989 121.300 0.061 0.000 2.103 29 W HA -0.335 4.418 4.660 0.046 -0.066 0.315 29 W C 0.729 177.274 176.519 0.043 0.000 1.170 29 W CA 2.005 59.380 57.345 0.050 0.000 1.085 29 W CB -1.111 28.380 29.460 0.051 0.000 1.149 29 W HN -0.176 8.426 8.180 0.702 0.000 0.476 30 K N -1.123 119.052 120.400 -0.375 0.000 2.099 30 K HA -0.081 4.100 4.320 -0.230 0.000 0.203 30 K C -0.723 175.661 176.600 -0.361 0.000 1.047 30 K CA 0.315 56.308 56.287 -0.490 0.000 0.963 30 K CB 0.442 32.483 32.500 -0.763 0.000 0.759 30 K HN -0.088 7.432 8.250 -1.218 0.000 0.451 31 D N -2.323 117.753 120.400 -0.540 0.000 2.844 31 D HA -0.326 4.284 4.640 -0.215 -0.099 0.217 31 D C 0.166 176.443 176.300 -0.037 0.000 1.121 31 D CA 1.461 55.356 54.000 -0.174 0.000 0.829 31 D CB -0.750 40.141 40.800 0.152 0.000 1.194 31 D HN -0.430 7.174 8.370 -1.277 0.000 0.513 32 G N 3.437 112.221 108.800 -0.027 0.000 4.032 32 G HA2 0.065 4.027 3.960 0.004 0.000 0.209 32 G HA3 0.065 4.009 3.960 -0.025 0.000 0.209 32 G C -0.358 174.538 174.900 -0.006 0.000 1.510 32 G CA 0.675 45.768 45.100 -0.012 0.000 0.955 32 G HN -0.185 8.086 8.290 -0.032 0.000 0.583 33 G N 0.075 108.867 108.800 -0.014 0.000 2.510 33 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.212 33 G HA3 -0.023 3.930 3.960 -0.012 0.000 0.212 33 G C -0.790 174.116 174.900 0.011 0.000 1.151 33 G CA 0.417 45.513 45.100 -0.006 0.000 0.817 33 G HN 0.043 8.315 8.290 -0.030 0.000 0.534 34 D N -0.714 119.695 120.400 0.015 0.000 2.645 34 D HA 0.163 4.841 4.640 0.063 0.000 0.228 34 D C -1.668 174.692 176.300 0.099 0.000 1.148 34 D CA -0.864 53.166 54.000 0.050 0.000 0.860 34 D CB 2.738 43.557 40.800 0.031 0.000 1.548 34 D HN -0.642 7.724 8.370 -0.006 0.000 0.460 35 C N 0.171 119.590 119.300 0.199 0.000 2.605 35 C HA 0.047 4.733 4.460 0.377 0.000 0.404 35 C C -0.146 175.077 174.990 0.388 0.000 1.284 35 C CA 0.527 59.780 59.018 0.391 0.000 2.199 35 C CB 1.289 29.390 27.740 0.602 0.000 2.647 35 C HN 0.232 8.575 8.230 0.189 0.000 0.604 36 E N 1.082 121.643 120.200 0.601 0.000 2.789 36 E HA 0.086 4.555 4.350 0.198 0.000 0.217 36 E C -1.297 175.733 176.600 0.717 0.000 0.970 36 E CA -1.608 55.064 56.400 0.454 0.000 1.201 36 E CB 0.448 30.205 29.700 0.095 0.000 1.069 36 E HN 0.142 9.043 8.360 0.902 0.000 0.499 37 W N -1.364 120.209 121.300 0.455 0.000 2.295 37 W HA -0.224 4.474 4.660 -0.053 -0.070 0.335 37 W C -1.873 174.707 176.519 0.101 0.000 1.351 37 W CA 0.462 57.870 57.345 0.103 0.000 1.273 37 W CB 0.348 29.764 29.460 -0.075 0.000 1.214 37 W HN -0.842 8.078 8.180 1.233 0.000 0.563 38 V N 3.420 123.344 119.914 0.018 0.000 2.971 38 V HA 0.122 4.336 4.120 -0.301 -0.275 0.309 38 V C -0.961 175.160 176.094 0.046 0.000 1.130 38 V CA -1.738 60.510 62.300 -0.087 0.000 0.964 38 V CB 3.803 35.612 31.823 -0.022 0.000 1.029 38 V HN -0.414 7.849 8.190 0.122 0.000 0.427 39 K N -0.317 120.115 120.400 0.053 0.000 7.548 39 K HA -0.332 4.082 4.320 0.156 0.000 0.614 39 K C -0.929 175.793 176.600 0.204 0.000 2.594 39 K CA 0.940 57.329 56.287 0.169 0.000 1.990 39 K CB -0.703 31.969 32.500 0.288 0.000 2.036 39 K HN 0.077 8.471 8.250 -0.021 -0.157 0.281 40 G N -0.260 108.653 108.800 0.189 0.000 2.868 40 G HA2 0.164 4.454 3.960 0.550 0.000 0.201 40 G HA3 0.164 4.461 3.960 0.446 -0.070 0.201 40 G C 0.113 175.078 174.900 0.109 0.000 1.130 40 G CA 0.838 46.141 45.100 0.338 0.000 0.777 40 G HN 0.357 8.709 8.290 0.104 0.000 0.680 41 V N 1.789 121.667 119.914 -0.061 0.000 2.380 41 V HA -0.445 3.611 4.120 -0.107 0.000 0.251 41 V C 1.169 177.141 176.094 -0.203 0.000 1.063 41 V CA 3.044 65.227 62.300 -0.195 0.000 1.055 41 V CB -0.320 31.303 31.823 -0.333 0.000 0.657 41 V HN 0.012 8.165 8.190 -0.061 0.000 0.455 42 H N -1.239 117.855 119.070 0.040 0.000 2.372 42 H HA -0.087 4.477 4.556 0.013 0.000 0.301 42 H C 1.149 176.487 175.328 0.016 0.000 1.065 42 H CA 2.526 58.589 56.048 0.024 0.000 1.364 42 H CB -0.358 29.422 29.762 0.029 0.000 1.406 42 H HN 0.165 8.224 8.280 -0.341 0.016 0.521 43 V N -1.581 118.421 119.914 0.146 0.000 3.226 43 V HA -0.020 4.133 4.120 0.056 0.000 0.385 43 V C -0.954 175.123 176.094 -0.029 0.000 1.268 43 V CA -1.242 61.107 62.300 0.081 0.000 1.443 43 V CB -2.140 29.762 31.823 0.132 0.000 1.290 43 V HN -0.303 7.912 8.190 0.175 0.080 0.490 44 A N -0.381 122.393 122.820 -0.076 0.000 2.237 44 A HA -0.358 3.879 4.320 -0.138 0.000 0.281 44 A C 0.162 177.501 177.584 -0.407 0.000 1.414 44 A CA 0.464 52.390 52.037 -0.186 0.000 0.733 44 A CB -2.121 16.769 19.000 -0.183 0.000 1.168 44 A HN -0.628 7.406 8.150 -0.026 0.100 0.347 45 E N 1.109 121.143 120.200 -0.276 0.000 2.012 45 E HA -0.412 3.733 4.350 -0.333 0.004 0.197 45 E C 0.370 176.693 176.600 -0.462 0.000 1.007 45 E CA 3.232 59.456 56.400 -0.293 0.000 0.816 45 E CB 0.141 29.854 29.700 0.022 0.000 0.762 45 E HN 0.119 8.391 8.360 -0.145 0.000 0.451 46 D N -4.242 116.026 120.400 -0.220 0.000 2.352 46 D HA -0.073 4.502 4.640 -0.109 0.000 0.236 46 D C -0.085 176.106 176.300 -0.181 0.000 1.148 46 D CA 1.615 55.525 54.000 -0.150 0.000 0.844 46 D CB -0.845 39.912 40.800 -0.072 0.000 0.933 46 D HN 0.463 8.739 8.370 -0.157 0.000 0.507 47 V N -1.756 117.983 119.914 -0.291 0.000 3.090 47 V HA -0.043 3.997 4.120 -0.133 0.000 0.237 47 V C 0.509 176.470 176.094 -0.223 0.000 1.209 47 V CA 1.713 63.888 62.300 -0.208 0.000 1.209 47 V CB 1.144 32.860 31.823 -0.178 0.000 0.971 47 V HN -0.744 6.959 8.190 -0.452 0.216 0.477 48 A N 0.083 122.626 122.820 -0.462 0.000 1.970 48 A HA -0.230 3.989 4.320 -0.168 0.000 0.216 48 A C 0.776 178.345 177.584 -0.026 0.000 1.170 48 A CA 2.976 54.816 52.037 -0.329 0.000 0.645 48 A CB -0.496 18.219 19.000 -0.475 0.000 0.816 48 A HN -0.050 7.660 8.150 -0.734 0.000 0.447 49 K N -0.907 119.466 120.400 -0.045 0.000 1.987 49 K HA -0.472 4.162 4.320 0.523 0.000 0.216 49 K C 1.007 177.686 176.600 0.132 0.000 1.051 49 K CA 4.049 60.520 56.287 0.307 0.000 0.942 49 K CB -0.166 32.511 32.500 0.294 0.000 0.722 49 K HN -0.728 7.210 8.250 -0.520 0.000 0.444 50 D N -3.432 116.993 120.400 0.041 0.000 2.190 50 D HA -0.279 4.349 4.640 -0.020 0.000 0.200 50 D C 2.236 178.539 176.300 0.005 0.000 0.992 50 D CA 3.138 57.136 54.000 -0.003 0.000 0.854 50 D CB -0.880 39.898 40.800 -0.037 0.000 0.936 50 D HN 0.099 8.472 8.370 0.004 0.000 0.462 51 Y N -0.063 120.181 120.300 -0.093 0.000 2.040 51 Y HA -0.410 4.053 4.550 -0.145 0.000 0.275 51 Y C 0.328 176.146 175.900 -0.137 0.000 1.171 51 Y CA 2.685 60.711 58.100 -0.123 0.000 1.123 51 Y CB 0.175 38.568 38.460 -0.112 0.000 0.963 51 Y HN -0.811 7.450 8.280 0.137 0.101 0.493 52 E N -4.380 115.995 120.200 0.293 0.000 2.052 52 E HA -0.036 4.302 4.350 -0.019 0.000 0.192 52 E C 1.549 178.167 176.600 0.030 0.000 0.958 52 E CA 0.512 56.984 56.400 0.121 0.000 0.835 52 E CB 0.933 30.720 29.700 0.145 0.000 0.811 52 E HN -0.845 7.722 8.360 0.344 0.000 0.462 53 D N -0.295 120.156 120.400 0.085 0.000 4.408 53 D HA -0.435 4.298 4.640 0.155 0.000 0.497 53 D C 1.416 177.725 176.300 0.014 0.000 1.446 53 D CA 2.883 56.923 54.000 0.066 0.000 1.381 53 D CB -0.927 39.875 40.800 0.003 0.000 0.329 53 D HN -0.235 8.215 8.370 0.133 0.000 0.833 54 G N -2.062 106.699 108.800 -0.064 0.000 2.462 54 G HA2 -0.253 3.640 3.960 -0.112 0.000 0.220 54 G HA3 -0.253 3.652 3.960 -0.092 0.000 0.220 54 G C 1.544 176.443 174.900 -0.002 0.000 1.121 54 G CA 1.113 46.170 45.100 -0.071 0.000 0.758 54 G HN 0.374 8.613 8.290 -0.076 0.005 0.559 55 L N -1.293 119.931 121.223 0.001 0.000 2.239 55 L HA -0.049 4.300 4.340 0.015 0.000 0.214 55 L C 1.251 178.191 176.870 0.116 0.000 1.144 55 L CA -0.145 54.712 54.840 0.029 0.000 2.496 55 L CB -1.748 40.283 42.059 -0.047 0.000 2.295 55 L HN 0.131 8.175 8.230 -0.023 0.172 0.967 56 E N -1.672 118.631 120.200 0.173 0.000 2.676 56 E HA -0.236 4.198 4.350 0.140 0.000 0.318 56 E C -1.017 175.681 176.600 0.163 0.000 1.514 56 E CA -0.275 56.228 56.400 0.172 0.000 1.667 56 E CB -2.362 27.463 29.700 0.208 0.000 1.336 56 E HN -0.021 8.462 8.360 0.204 0.000 0.492 57 Y N 0.000 120.319 120.300 0.031 0.000 2.660 57 Y HA 0.000 4.593 4.550 0.010 -0.037 0.201 57 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 57 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 57 Y HN 0.000 8.350 8.280 0.261 0.086 0.758