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 2ejs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGASN SQLNAMAHQI QEMFPQVPYH LVLQDLQLTR SVEITTDNIL DATA SEQUENCE EGRIQVPF 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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N -0.038 115.664 115.700 0.004 0.000 2.587 2 S HA 0.745 5.218 4.470 0.005 0.000 0.269 2 S C -1.172 173.430 174.600 0.004 0.000 1.154 2 S CA -0.794 57.408 58.200 0.004 0.000 0.824 2 S CB 2.145 65.347 63.200 0.003 0.000 1.118 2 S HN 1.087 9.399 8.310 0.004 0.000 0.462 3 S N 0.011 115.714 115.700 0.004 0.000 2.481 3 S HA 0.543 5.014 4.470 0.002 0.000 0.262 3 S C -1.381 173.221 174.600 0.003 0.000 1.061 3 S CA -0.644 57.558 58.200 0.003 0.000 1.039 3 S CB 1.031 64.234 63.200 0.004 0.000 1.170 3 S HN 0.910 9.222 8.310 0.004 0.000 0.437 4 G N 2.994 111.795 108.800 0.002 0.000 2.146 4 G HA2 -0.080 3.880 3.960 0.001 0.000 0.261 4 G HA3 -0.080 3.881 3.960 0.003 0.000 0.261 4 G C -1.810 173.090 174.900 0.001 0.000 1.745 4 G CA 0.133 45.234 45.100 0.002 0.000 0.905 4 G HN 0.004 8.294 8.290 0.001 0.000 0.746 5 S N 3.074 118.774 115.700 0.000 0.000 2.721 5 S HA 0.233 4.703 4.470 0.000 0.000 0.264 5 S C -0.579 174.021 174.600 -0.001 0.000 1.161 5 S CA 0.226 58.426 58.200 -0.000 0.000 1.113 5 S CB 0.602 63.801 63.200 -0.001 0.000 1.079 5 S HN 0.043 8.353 8.310 -0.000 0.000 0.479 6 S N 2.382 118.082 115.700 -0.000 0.000 3.859 6 S HA -0.152 4.318 4.470 0.000 0.000 0.678 6 S C 0.043 174.643 174.600 0.000 0.000 1.658 6 S CA 0.604 58.803 58.200 -0.000 0.000 1.761 6 S CB 0.553 63.752 63.200 -0.001 0.000 0.350 6 S HN 0.026 8.337 8.310 0.000 0.000 1.312 7 G N -0.119 108.682 108.800 0.000 0.000 2.494 7 G HA2 -0.076 3.885 3.960 0.001 0.000 0.297 7 G HA3 -0.076 3.885 3.960 0.000 0.000 0.297 7 G C -1.431 173.469 174.900 -0.000 0.000 0.971 7 G CA -0.093 45.007 45.100 0.000 0.000 1.378 7 G HN 0.107 8.397 8.290 -0.000 0.000 0.456 8 A N 4.375 127.194 122.820 -0.000 0.000 1.859 8 A HA -0.126 4.192 4.320 -0.003 0.000 0.212 8 A C 0.016 177.600 177.584 -0.001 0.000 1.238 8 A CA 1.660 53.696 52.037 -0.002 0.000 0.613 8 A CB 0.903 19.902 19.000 -0.002 0.000 0.904 8 A HN 0.135 8.285 8.150 0.000 0.000 0.457 9 S N -3.069 112.632 115.700 0.001 0.000 4.026 9 S HA -0.078 4.393 4.470 0.002 0.000 0.198 9 S C -1.461 173.143 174.600 0.005 0.000 1.069 9 S CA -0.079 58.122 58.200 0.002 0.000 1.200 9 S CB 0.637 63.837 63.200 0.000 0.000 1.385 9 S HN -0.053 8.257 8.310 0.001 0.000 0.449 10 N N 1.817 120.521 118.700 0.006 0.000 2.408 10 N HA -0.176 4.570 4.740 0.010 0.000 0.293 10 N C -1.942 173.577 175.510 0.015 0.000 1.433 10 N CA 0.596 53.652 53.050 0.010 0.000 0.637 10 N CB 0.031 38.523 38.487 0.009 0.000 0.941 10 N HN -0.064 8.318 8.380 0.005 0.000 0.499 11 S N 1.821 117.533 115.700 0.020 0.000 2.532 11 S HA 0.197 4.682 4.470 0.026 0.000 0.256 11 S C -0.070 174.553 174.600 0.039 0.000 1.298 11 S CA -0.315 57.902 58.200 0.029 0.000 1.166 11 S CB 0.821 64.041 63.200 0.034 0.000 1.022 11 S HN 0.197 8.518 8.310 0.019 0.000 0.480 12 Q N 6.870 126.689 119.800 0.033 0.000 2.079 12 Q HA -0.269 4.093 4.340 0.037 0.000 0.200 12 Q C 0.957 176.982 176.000 0.042 0.000 0.974 12 Q CA 2.862 58.685 55.803 0.034 0.000 0.840 12 Q CB -0.010 28.742 28.738 0.023 0.000 0.898 12 Q HN 0.487 8.772 8.270 0.026 0.000 0.430 13 L N -1.133 120.113 121.223 0.039 0.000 2.012 13 L HA -0.450 3.902 4.340 0.020 0.000 0.210 13 L C 1.646 178.560 176.870 0.073 0.000 1.073 13 L CA 3.641 58.505 54.840 0.039 0.000 0.748 13 L CB -0.618 41.461 42.059 0.033 0.000 0.891 13 L HN 0.016 8.266 8.230 0.034 0.000 0.431 14 N N -1.588 117.181 118.700 0.114 0.000 2.049 14 N HA -0.393 4.538 4.740 0.317 0.000 0.198 14 N C 2.018 177.664 175.510 0.227 0.000 1.030 14 N CA 3.668 56.844 53.050 0.211 0.000 0.870 14 N CB -0.699 37.875 38.487 0.145 0.000 1.045 14 N HN 0.221 8.655 8.380 0.090 0.000 0.434 15 A N -0.105 122.804 122.820 0.149 0.000 1.851 15 A HA -0.400 4.054 4.320 0.223 0.000 0.216 15 A C 1.830 179.489 177.584 0.125 0.000 1.195 15 A CA 3.055 55.189 52.037 0.161 0.000 0.622 15 A CB -0.591 18.474 19.000 0.108 0.000 0.831 15 A HN -0.739 7.412 8.150 0.108 0.064 0.444 16 M N -1.384 118.248 119.600 0.052 0.000 2.113 16 M HA -0.569 3.905 4.480 -0.009 0.000 0.255 16 M C 2.435 178.690 176.300 -0.074 0.000 1.073 16 M CA 3.982 59.275 55.300 -0.011 0.000 1.091 16 M CB -0.462 32.122 32.600 -0.026 0.000 1.309 16 M HN -0.528 7.744 8.290 0.050 0.048 0.407 17 A N -1.681 121.067 122.820 -0.121 0.000 1.849 17 A HA -0.498 3.609 4.320 -0.354 0.000 0.217 17 A C 1.187 178.561 177.584 -0.351 0.000 1.202 17 A CA 3.388 55.195 52.037 -0.384 0.000 0.629 17 A CB -0.989 17.570 19.000 -0.734 0.000 0.834 17 A HN 0.304 8.423 8.150 -0.051 0.000 0.447 18 H N 0.049 118.998 119.070 -0.202 0.000 2.267 18 H HA -0.507 4.077 4.556 0.047 0.000 0.291 18 H C 2.266 177.590 175.328 -0.007 0.000 1.094 18 H CA 3.546 59.603 56.048 0.015 0.000 1.227 18 H CB -0.365 29.500 29.762 0.171 0.000 1.351 18 H HN -0.391 7.983 8.280 0.157 0.000 0.483 19 Q N -1.758 117.865 119.800 -0.294 0.000 2.118 19 Q HA -0.415 3.848 4.340 -0.490 -0.216 0.211 19 Q C 2.929 178.829 176.000 -0.167 0.000 0.998 19 Q CA 3.471 59.098 55.803 -0.293 0.000 0.872 19 Q CB -0.089 28.586 28.738 -0.106 0.000 0.925 19 Q HN -0.044 8.198 8.270 -0.047 0.000 0.414 20 I N -0.315 120.184 120.570 -0.118 0.000 2.133 20 I HA -0.540 3.692 4.170 0.103 0.000 0.238 20 I C 1.681 177.840 176.117 0.071 0.000 1.074 20 I CA 3.819 65.107 61.300 -0.021 0.000 1.342 20 I CB -0.291 37.605 38.000 -0.172 0.000 1.053 20 I HN 0.089 8.123 8.210 -0.149 0.086 0.404 21 Q N 0.808 120.567 119.800 -0.069 0.000 2.182 21 Q HA -0.484 4.080 4.340 0.016 -0.215 0.213 21 Q C 2.200 178.220 176.000 0.033 0.000 1.000 21 Q CA 3.402 59.199 55.803 -0.010 0.000 0.889 21 Q CB -0.258 28.477 28.738 -0.006 0.000 0.932 21 Q HN 0.435 8.479 8.270 -0.182 0.117 0.415 22 E N -1.525 118.647 120.200 -0.047 0.000 2.021 22 E HA -0.305 4.033 4.350 -0.020 0.000 0.200 22 E C 1.853 178.424 176.600 -0.049 0.000 1.015 22 E CA 2.292 58.656 56.400 -0.059 0.000 0.824 22 E CB -0.202 29.404 29.700 -0.156 0.000 0.762 22 E HN -0.080 8.189 8.360 -0.150 0.001 0.454 23 M N -4.116 115.468 119.600 -0.027 0.000 2.296 23 M HA -0.169 4.151 4.480 -0.266 0.000 0.265 23 M C 0.584 176.549 176.300 -0.558 0.000 1.064 23 M CA 2.591 57.742 55.300 -0.249 0.000 1.109 23 M CB 1.100 33.612 32.600 -0.147 0.000 1.396 23 M HN -0.773 7.542 8.290 0.042 0.000 0.430 24 F N -3.351 116.563 119.950 -0.059 0.000 2.686 24 F HA 0.509 5.018 4.527 -0.030 0.000 0.365 24 F C -2.212 173.564 175.800 -0.040 0.000 1.196 24 F CA -3.254 54.719 58.000 -0.045 0.000 1.198 24 F CB -0.220 38.747 39.000 -0.054 0.000 1.454 24 F HN 0.389 8.666 8.300 0.343 0.230 0.539 25 P HA -0.046 4.474 4.420 0.079 -0.052 0.220 25 P C 0.671 178.025 177.300 0.090 0.000 1.152 25 P CA 1.344 64.490 63.100 0.076 0.000 0.812 25 P CB 0.524 32.255 31.700 0.051 0.000 0.792 26 Q N -2.463 117.391 119.800 0.091 0.000 2.082 26 Q HA -0.310 4.089 4.340 0.099 0.000 0.211 26 Q C 0.056 176.132 176.000 0.126 0.000 1.002 26 Q CA 2.044 57.909 55.803 0.103 0.000 0.868 26 Q CB -0.931 27.862 28.738 0.091 0.000 0.931 26 Q HN -0.014 8.301 8.270 0.075 0.000 0.414 27 V N 1.853 121.829 119.914 0.105 0.000 2.715 27 V HA 0.157 4.331 4.120 0.090 0.000 0.299 27 V C -1.924 174.163 176.094 -0.012 0.000 1.054 27 V CA -2.902 59.431 62.300 0.055 0.000 1.077 27 V CB 0.447 32.279 31.823 0.014 0.000 0.972 27 V HN -0.457 7.808 8.190 0.125 0.000 0.484 28 P HA 0.170 4.497 4.420 -0.156 0.000 0.279 28 P C -0.221 176.868 177.300 -0.351 0.000 1.282 28 P CA -0.744 62.168 63.100 -0.313 0.000 0.788 28 P CB 1.428 32.691 31.700 -0.730 0.000 1.139 29 Y N 0.734 120.755 120.300 -0.465 0.000 2.201 29 Y HA -0.368 4.087 4.550 -0.158 0.000 0.292 29 Y C 1.258 177.002 175.900 -0.260 0.000 1.119 29 Y CA 4.325 62.275 58.100 -0.251 0.000 1.127 29 Y CB 0.178 38.572 38.460 -0.109 0.000 1.019 29 Y HN 0.261 8.394 8.280 -0.245 0.000 0.514 30 H N -2.067 117.113 119.070 0.184 0.000 2.292 30 H HA -0.377 4.251 4.556 0.120 0.000 0.292 30 H C 2.357 177.705 175.328 0.034 0.000 1.100 30 H CA 3.054 59.151 56.048 0.082 0.000 1.238 30 H CB -1.339 28.423 29.762 0.001 0.000 1.355 30 H HN 0.336 8.444 8.280 -0.286 0.000 0.484 31 L N -1.344 119.840 121.223 -0.065 0.000 1.970 31 L HA -0.384 3.998 4.340 0.070 0.000 0.212 31 L C 2.220 179.053 176.870 -0.063 0.000 1.071 31 L CA 2.718 57.551 54.840 -0.012 0.000 0.751 31 L CB -0.440 41.601 42.059 -0.031 0.000 0.889 31 L HN -0.192 7.722 8.230 -0.526 0.000 0.432 32 V N -1.184 118.643 119.914 -0.145 0.000 2.222 32 V HA -0.618 3.409 4.120 -0.155 0.000 0.252 32 V C 1.832 177.855 176.094 -0.118 0.000 1.060 32 V CA 4.632 66.829 62.300 -0.172 0.000 1.027 32 V CB -0.319 31.327 31.823 -0.295 0.000 0.644 32 V HN -0.809 7.254 8.190 -0.211 0.000 0.448 33 L N -2.167 119.008 121.223 -0.079 0.000 1.965 33 L HA -0.643 3.682 4.340 -0.025 0.000 0.226 33 L C 2.031 178.901 176.870 -0.000 0.000 1.083 33 L CA 3.538 58.378 54.840 0.000 0.000 0.790 33 L CB -0.870 41.259 42.059 0.118 0.000 0.898 33 L HN 0.359 8.435 8.230 -0.080 0.106 0.439 34 Q N -1.417 118.395 119.800 0.019 0.000 1.991 34 Q HA -0.521 3.831 4.340 0.021 0.000 0.213 34 Q C 2.827 178.822 176.000 -0.008 0.000 1.022 34 Q CA 3.443 59.255 55.803 0.014 0.000 0.877 34 Q CB -0.350 28.404 28.738 0.027 0.000 0.970 34 Q HN -0.294 8.001 8.270 0.042 0.000 0.414 35 D N -0.082 120.304 120.400 -0.023 0.000 2.172 35 D HA -0.333 4.291 4.640 -0.026 0.000 0.196 35 D C 2.136 178.410 176.300 -0.044 0.000 0.999 35 D CA 3.354 57.332 54.000 -0.037 0.000 0.856 35 D CB -0.058 40.707 40.800 -0.058 0.000 0.934 35 D HN -0.227 8.129 8.370 -0.023 0.000 0.453 36 L N -0.446 120.746 121.223 -0.051 0.000 2.046 36 L HA -0.210 4.093 4.340 -0.062 0.000 0.208 36 L C 2.660 179.513 176.870 -0.028 0.000 1.077 36 L CA 3.367 58.177 54.840 -0.050 0.000 0.747 36 L CB 0.022 42.047 42.059 -0.057 0.000 0.896 36 L HN 0.495 8.470 8.230 -0.055 0.221 0.432 37 Q N -2.485 117.307 119.800 -0.015 0.000 2.439 37 Q HA -0.258 4.079 4.340 -0.004 0.000 0.211 37 Q C 1.154 177.149 176.000 -0.009 0.000 0.978 37 Q CA 2.598 58.398 55.803 -0.006 0.000 0.897 37 Q CB -0.101 28.640 28.738 0.004 0.000 0.956 37 Q HN 0.118 8.181 8.270 -0.011 0.200 0.483 38 L N -3.697 117.517 121.223 -0.015 0.000 2.379 38 L HA 0.127 4.460 4.340 -0.011 0.000 0.190 38 L C 1.638 178.496 176.870 -0.021 0.000 1.111 38 L CA 1.113 55.944 54.840 -0.015 0.000 0.820 38 L CB 0.718 42.768 42.059 -0.015 0.000 1.046 38 L HN -0.289 7.708 8.230 -0.021 0.221 0.485 39 T N -5.081 109.455 114.554 -0.030 0.000 2.777 39 T HA -0.213 4.119 4.350 -0.030 0.000 0.266 39 T C 1.239 175.920 174.700 -0.032 0.000 1.040 39 T CA 1.762 63.841 62.100 -0.035 0.000 1.141 39 T CB 0.817 69.654 68.868 -0.051 0.000 0.868 39 T HN 0.289 8.394 8.240 -0.035 0.114 0.444 40 R N -1.849 118.631 120.500 -0.033 0.000 3.423 40 R HA -0.297 4.133 4.340 -0.026 -0.106 0.271 40 R C -1.183 175.099 176.300 -0.031 0.000 1.093 40 R CA 1.231 57.315 56.100 -0.027 0.000 0.730 40 R CB -2.081 28.209 30.300 -0.018 0.000 1.190 40 R HN 0.292 8.412 8.270 -0.036 0.128 0.437 41 S N -3.003 112.670 115.700 -0.045 0.000 2.333 41 S HA 0.247 4.692 4.470 -0.041 0.000 0.250 41 S C -0.182 174.375 174.600 -0.073 0.000 0.959 41 S CA 0.121 58.292 58.200 -0.048 0.000 1.037 41 S CB 1.547 64.723 63.200 -0.040 0.000 1.215 41 S HN -0.851 7.426 8.310 -0.055 0.000 0.410 42 V N 4.380 124.246 119.914 -0.080 0.000 2.511 42 V HA -0.563 3.470 4.120 -0.146 0.000 0.257 42 V C 0.358 176.369 176.094 -0.138 0.000 1.088 42 V CA 4.210 66.439 62.300 -0.119 0.000 1.098 42 V CB 0.031 31.796 31.823 -0.098 0.000 0.674 42 V HN 0.490 8.642 8.190 -0.063 0.000 0.470 43 E N -0.356 119.790 120.200 -0.091 0.000 2.006 43 E HA -0.359 3.939 4.350 -0.086 0.000 0.192 43 E C 2.006 178.551 176.600 -0.093 0.000 0.993 43 E CA 2.932 59.284 56.400 -0.080 0.000 0.808 43 E CB -0.527 29.146 29.700 -0.044 0.000 0.764 43 E HN 0.235 8.526 8.360 -0.068 0.029 0.449 44 I N -2.689 117.837 120.570 -0.074 0.000 2.530 44 I HA -0.347 3.787 4.170 -0.059 0.000 0.257 44 I C 1.632 177.693 176.117 -0.093 0.000 1.179 44 I CA 2.706 63.965 61.300 -0.068 0.000 1.440 44 I CB -0.366 37.605 38.000 -0.049 0.000 1.087 44 I HN 0.029 8.202 8.210 -0.061 0.000 0.440 45 T N 1.068 115.548 114.554 -0.124 0.000 2.770 45 T HA -0.097 4.360 4.350 -0.122 -0.181 0.263 45 T C 2.508 177.077 174.700 -0.220 0.000 1.039 45 T CA 3.905 65.911 62.100 -0.157 0.000 1.142 45 T CB 0.370 69.136 68.868 -0.170 0.000 0.868 45 T HN 0.127 8.127 8.240 -0.122 0.168 0.435 46 T N 1.201 115.571 114.554 -0.307 0.000 2.904 46 T HA -0.300 3.727 4.350 -0.539 0.000 0.267 46 T C 1.799 176.368 174.700 -0.218 0.000 1.059 46 T CA 4.053 65.884 62.100 -0.449 0.000 1.137 46 T CB -0.080 68.359 68.868 -0.715 0.000 0.879 46 T HN -0.017 8.053 8.240 -0.283 0.000 0.467 47 D N 0.854 121.172 120.400 -0.136 0.000 2.280 47 D HA -0.271 4.342 4.640 -0.045 0.000 0.206 47 D C 2.095 178.362 176.300 -0.055 0.000 0.988 47 D CA 3.311 57.270 54.000 -0.068 0.000 0.886 47 D CB -0.435 40.334 40.800 -0.052 0.000 0.914 47 D HN 0.362 8.637 8.370 -0.140 0.012 0.473 48 N N -1.694 116.959 118.700 -0.077 0.000 2.333 48 N HA -0.121 4.598 4.740 -0.035 0.000 0.178 48 N C 1.219 176.704 175.510 -0.041 0.000 1.018 48 N CA 2.316 55.335 53.050 -0.053 0.000 0.882 48 N CB 0.240 38.691 38.487 -0.059 0.000 0.984 48 N HN -0.534 7.623 8.380 -0.111 0.156 0.434 49 I N 0.460 120.989 120.570 -0.068 0.000 2.270 49 I HA -0.363 3.809 4.170 0.002 0.000 0.239 49 I C 1.610 177.752 176.117 0.041 0.000 1.080 49 I CA 3.627 64.915 61.300 -0.019 0.000 1.383 49 I CB 0.079 38.046 38.000 -0.056 0.000 1.097 49 I HN -0.155 7.849 8.210 -0.129 0.128 0.420 50 L N -1.543 119.711 121.223 0.051 0.000 2.064 50 L HA -0.428 4.021 4.340 0.181 0.000 0.216 50 L C 1.813 178.718 176.870 0.058 0.000 1.077 50 L CA 3.372 58.277 54.840 0.108 0.000 0.766 50 L CB -0.124 41.998 42.059 0.104 0.000 0.890 50 L HN 0.313 8.410 8.230 -0.024 0.118 0.435 51 E N -3.608 116.608 120.200 0.027 0.000 2.250 51 E HA -0.027 4.336 4.350 0.023 0.000 0.192 51 E C -0.084 176.528 176.600 0.019 0.000 0.986 51 E CA -0.039 56.372 56.400 0.019 0.000 0.849 51 E CB 1.082 30.786 29.700 0.007 0.000 0.797 51 E HN -0.618 7.749 8.360 0.010 -0.001 0.482 52 G N -1.514 107.297 108.800 0.019 0.000 2.858 52 G HA2 -0.323 3.682 3.960 0.025 0.000 0.266 52 G HA3 -0.323 3.650 3.960 0.023 0.000 0.266 52 G C -1.114 173.793 174.900 0.012 0.000 1.023 52 G CA 0.020 45.132 45.100 0.020 0.000 1.172 52 G HN -0.469 7.606 8.290 0.015 0.224 0.523 53 R N 2.918 123.422 120.500 0.007 0.000 2.977 53 R HA 0.114 4.458 4.340 0.007 0.000 0.161 53 R C -0.136 176.169 176.300 0.009 0.000 0.805 53 R CA 0.126 56.229 56.100 0.004 0.000 1.044 53 R CB 2.543 32.840 30.300 -0.005 0.000 1.433 53 R HN 0.305 8.577 8.270 0.004 0.000 0.570 54 I N 1.941 122.514 120.570 0.005 0.000 2.573 54 I HA -0.182 3.997 4.170 0.016 0.000 0.295 54 I C -0.735 175.403 176.117 0.034 0.000 1.141 54 I CA 0.913 62.222 61.300 0.014 0.000 1.364 54 I CB -1.206 36.794 38.000 0.000 0.000 1.447 54 I HN -0.086 8.121 8.210 -0.005 0.000 0.571 55 Q N 7.990 127.814 119.800 0.040 0.000 2.394 55 Q HA 0.183 4.559 4.340 0.060 0.000 0.259 55 Q C -1.331 174.712 176.000 0.071 0.000 1.021 55 Q CA -0.453 55.382 55.803 0.053 0.000 0.805 55 Q CB 1.128 29.889 28.738 0.037 0.000 1.226 55 Q HN 0.114 8.404 8.270 0.033 0.000 0.476 56 V N 6.271 126.251 119.914 0.111 0.000 2.327 56 V HA 0.342 4.530 4.120 0.113 0.000 0.272 56 V C -2.091 174.131 176.094 0.214 0.000 1.019 56 V CA -3.498 58.893 62.300 0.152 0.000 0.814 56 V CB 1.360 33.283 31.823 0.165 0.000 1.040 56 V HN 0.248 8.514 8.190 0.126 0.000 0.440 57 P HA 0.196 4.618 4.420 0.004 0.000 0.268 57 P C -1.517 175.832 177.300 0.082 0.000 1.485 57 P CA -0.365 62.766 63.100 0.051 0.000 1.102 57 P CB -1.548 30.158 31.700 0.010 0.000 1.501 58 F N 0.000 119.974 119.950 0.040 0.000 2.286 58 F HA 0.000 4.543 4.527 0.027 0.000 0.279 58 F CA 0.000 58.023 58.000 0.038 0.000 1.383 58 F CB 0.000 39.034 39.000 0.057 0.000 1.145 58 F HN 0.000 8.367 8.300 0.112 0.000 0.574