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 2ecj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGALE NLQVEASCSV CLEYLKEPVI IECGHNFCKA CITRWWEDLE DATA SEQUENCE RDFPCPVC 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 4.029 119.726 115.700 -0.005 0.000 2.733 2 S HA 0.273 4.739 4.470 -0.006 0.000 0.294 2 S C -0.462 174.134 174.600 -0.007 0.000 1.149 2 S CA 0.190 58.387 58.200 -0.006 0.000 1.034 2 S CB 1.167 64.363 63.200 -0.006 0.000 1.015 2 S HN -0.076 8.231 8.310 -0.005 0.000 0.486 3 S N 4.440 120.135 115.700 -0.007 0.000 2.739 3 S HA 0.312 4.776 4.470 -0.009 0.000 0.306 3 S C 0.176 174.770 174.600 -0.010 0.000 1.115 3 S CA -0.627 57.568 58.200 -0.009 0.000 0.985 3 S CB 0.658 63.853 63.200 -0.008 0.000 1.133 3 S HN 0.230 8.536 8.310 -0.007 0.000 0.541 4 G N 2.600 111.393 108.800 -0.012 0.000 2.738 4 G HA2 -0.164 3.788 3.960 -0.014 0.000 0.262 4 G HA3 -0.164 3.789 3.960 -0.012 0.000 0.262 4 G C -1.054 173.836 174.900 -0.016 0.000 1.032 4 G CA 0.187 45.279 45.100 -0.013 0.000 1.278 4 G HN 0.450 8.733 8.290 -0.012 0.000 0.537 5 S N 1.102 116.790 115.700 -0.019 0.000 3.429 5 S HA 0.040 4.496 4.470 -0.023 0.000 0.237 5 S C 0.148 174.729 174.600 -0.031 0.000 1.037 5 S CA -0.253 57.933 58.200 -0.024 0.000 0.806 5 S CB 1.097 64.284 63.200 -0.022 0.000 0.882 5 S HN 0.056 8.355 8.310 -0.019 0.000 0.556 6 S N 2.208 117.889 115.700 -0.032 0.000 2.608 6 S HA 0.338 4.779 4.470 -0.048 0.000 0.291 6 S C -0.600 173.981 174.600 -0.033 0.000 1.146 6 S CA -0.019 58.158 58.200 -0.039 0.000 1.043 6 S CB 0.797 63.973 63.200 -0.040 0.000 1.037 6 S HN -0.240 8.054 8.310 -0.027 0.000 0.520 7 G N -0.600 108.178 108.800 -0.036 0.000 2.333 7 G HA2 -0.069 3.874 3.960 -0.027 0.000 0.330 7 G HA3 -0.069 3.876 3.960 -0.024 0.000 0.330 7 G C -1.837 173.045 174.900 -0.029 0.000 1.465 7 G CA -0.298 44.785 45.100 -0.029 0.000 0.996 7 G HN -0.123 8.140 8.290 -0.045 0.000 0.655 8 A N 0.250 123.056 122.820 -0.023 0.000 2.965 8 A HA 0.371 4.677 4.320 -0.024 0.000 0.304 8 A C 0.797 178.371 177.584 -0.016 0.000 1.214 8 A CA -0.481 51.544 52.037 -0.021 0.000 0.977 8 A CB 0.221 19.210 19.000 -0.018 0.000 1.127 8 A HN 0.172 8.309 8.150 -0.021 0.000 0.572 9 L N -1.360 119.853 121.223 -0.017 0.000 1.963 9 L HA -0.215 4.117 4.340 -0.012 0.000 0.220 9 L C -0.784 176.079 176.870 -0.012 0.000 1.076 9 L CA 1.793 56.625 54.840 -0.013 0.000 0.772 9 L CB 0.570 42.621 42.059 -0.013 0.000 0.892 9 L HN -0.241 7.900 8.230 -0.019 0.077 0.435 10 E N -3.358 116.834 120.200 -0.012 0.000 2.683 10 E HA 0.042 4.387 4.350 -0.009 0.000 0.339 10 E C -1.983 174.611 176.600 -0.011 0.000 0.921 10 E CA -0.498 55.896 56.400 -0.010 0.000 0.786 10 E CB 0.329 30.024 29.700 -0.008 0.000 1.363 10 E HN -0.059 8.292 8.360 -0.015 0.000 0.401 11 N N 2.652 121.346 118.700 -0.010 0.000 2.521 11 N HA 0.106 4.841 4.740 -0.008 0.000 0.269 11 N C -1.275 174.231 175.510 -0.006 0.000 1.079 11 N CA -0.290 52.754 53.050 -0.010 0.000 0.980 11 N CB 1.599 40.077 38.487 -0.015 0.000 1.667 11 N HN 0.221 8.596 8.380 -0.009 0.000 0.498 12 L N 2.982 124.203 121.223 -0.003 0.000 2.387 12 L HA 0.143 4.483 4.340 -0.000 0.000 0.267 12 L C -0.810 176.062 176.870 0.003 0.000 1.197 12 L CA 0.372 55.212 54.840 0.000 0.000 1.070 12 L CB -1.009 41.051 42.059 0.001 0.000 1.349 12 L HN 0.358 8.586 8.230 -0.003 0.000 0.422 13 Q N 2.060 121.863 119.800 0.004 0.000 2.468 13 Q HA 0.176 4.525 4.340 0.014 0.000 0.263 13 Q C -2.059 173.950 176.000 0.015 0.000 0.979 13 Q CA -0.484 55.326 55.803 0.011 0.000 0.932 13 Q CB 1.660 30.405 28.738 0.012 0.000 1.462 13 Q HN -0.194 8.047 8.270 0.002 0.030 0.403 14 V N 2.338 122.266 119.914 0.024 0.000 2.604 14 V HA 0.288 4.422 4.120 0.023 0.000 0.305 14 V C -1.003 175.121 176.094 0.050 0.000 1.043 14 V CA -0.388 61.929 62.300 0.028 0.000 0.888 14 V CB 0.891 32.725 31.823 0.018 0.000 0.995 14 V HN 0.271 8.476 8.190 0.025 0.000 0.429 15 E N 3.081 123.320 120.200 0.065 0.000 2.413 15 E HA 0.257 4.656 4.350 0.082 0.000 0.277 15 E C -1.444 175.209 176.600 0.087 0.000 0.958 15 E CA -0.987 55.477 56.400 0.107 0.000 0.779 15 E CB 2.617 32.461 29.700 0.240 0.000 1.278 15 E HN -0.018 8.373 8.360 0.051 0.000 0.456 16 A N 1.185 124.047 122.820 0.069 0.000 2.373 16 A HA 0.312 4.651 4.320 0.032 0.000 0.291 16 A C -2.236 175.373 177.584 0.042 0.000 1.171 16 A CA -0.588 51.469 52.037 0.033 0.000 0.922 16 A CB 1.655 20.650 19.000 -0.008 0.000 1.400 16 A HN 0.334 8.517 8.150 0.056 0.000 0.474 17 S N -3.512 112.188 115.700 -0.001 0.000 2.552 17 S HA 0.259 4.782 4.470 -0.014 -0.062 0.272 17 S C -1.054 173.507 174.600 -0.065 0.000 1.150 17 S CA -0.796 57.401 58.200 -0.004 0.000 0.849 17 S CB 1.848 65.081 63.200 0.054 0.000 1.113 17 S HN -0.316 8.134 8.310 -0.026 -0.156 0.458 18 C N 1.117 120.379 119.300 -0.063 0.000 2.837 18 C HA -0.182 4.304 4.460 -0.166 -0.126 0.381 18 C C 1.341 176.245 174.990 -0.143 0.000 1.298 18 C CA 1.875 60.831 59.018 -0.104 0.000 2.083 18 C CB 0.751 28.477 27.740 -0.024 0.000 2.664 18 C HN 0.043 8.253 8.230 -0.033 0.000 0.736 19 S N 3.352 118.923 115.700 -0.216 0.000 2.545 19 S HA 0.083 4.442 4.470 -0.185 0.000 0.232 19 S C 0.221 174.759 174.600 -0.103 0.000 1.070 19 S CA 1.841 59.912 58.200 -0.216 0.000 0.923 19 S CB 0.682 63.645 63.200 -0.396 0.000 0.806 19 S HN 0.258 8.418 8.310 -0.250 0.000 0.506 20 V N 2.362 122.259 119.914 -0.028 0.000 2.231 20 V HA -0.253 3.865 4.120 -0.003 0.000 0.240 20 V C 1.233 177.333 176.094 0.010 0.000 1.039 20 V CA 3.133 65.443 62.300 0.016 0.000 0.998 20 V CB 0.066 31.935 31.823 0.078 0.000 0.639 20 V HN -0.050 8.136 8.190 -0.007 0.000 0.451 21 C N -6.069 113.246 119.300 0.025 0.000 2.514 21 C HA 0.027 4.499 4.460 0.021 0.000 0.271 21 C C 0.140 175.137 174.990 0.012 0.000 1.399 21 C CA -1.718 57.313 59.018 0.023 0.000 1.765 21 C CB 0.242 28.004 27.740 0.037 0.000 1.893 21 C HN 0.037 8.292 8.230 0.042 0.000 0.531 22 L N -1.148 120.073 121.223 -0.004 0.000 3.601 22 L HA -0.386 4.123 4.340 -0.027 -0.185 0.469 22 L C -1.113 175.769 176.870 0.020 0.000 1.294 22 L CA 0.417 55.253 54.840 -0.008 0.000 0.829 22 L CB -2.097 39.955 42.059 -0.012 0.000 1.628 22 L HN -0.438 7.737 8.230 -0.012 0.047 0.868 23 E N -2.067 118.149 120.200 0.028 0.000 2.222 23 E HA 0.128 4.521 4.350 0.072 0.000 0.272 23 E C -1.394 175.254 176.600 0.081 0.000 0.982 23 E CA -1.812 54.621 56.400 0.057 0.000 0.842 23 E CB 3.127 32.852 29.700 0.043 0.000 1.144 23 E HN -0.679 7.690 8.360 0.014 0.000 0.397 24 Y N 4.707 125.004 120.300 -0.004 0.000 2.393 24 Y HA 0.023 4.567 4.550 -0.011 0.000 0.338 24 Y C -1.113 174.788 175.900 0.002 0.000 1.029 24 Y CA 0.381 58.478 58.100 -0.005 0.000 1.239 24 Y CB 0.074 38.532 38.460 -0.004 0.000 1.170 24 Y HN 0.274 8.686 8.280 0.220 0.000 0.515 25 L N 7.110 127.986 121.223 -0.577 0.000 2.301 25 L HA 0.398 4.429 4.340 -0.515 0.000 0.264 25 L C -0.245 176.245 176.870 -0.633 0.000 1.016 25 L CA -1.589 52.932 54.840 -0.531 0.000 0.821 25 L CB 2.605 44.535 42.059 -0.215 0.000 1.346 25 L HN -0.079 7.935 8.230 -0.361 0.000 0.429 26 K N -2.193 117.973 120.400 -0.390 0.000 2.166 26 K HA -0.035 4.126 4.320 -0.266 0.000 0.201 26 K C 0.350 176.877 176.600 -0.122 0.000 1.052 26 K CA 0.954 57.100 56.287 -0.236 0.000 0.969 26 K CB 0.948 33.365 32.500 -0.138 0.000 0.761 26 K HN -0.024 8.048 8.250 -0.296 0.000 0.459 27 E N -0.189 119.953 120.200 -0.097 0.000 2.873 27 E HA 0.344 4.668 4.350 -0.043 0.000 0.232 27 E C -1.697 174.882 176.600 -0.035 0.000 1.123 27 E CA -2.607 53.764 56.400 -0.049 0.000 0.809 27 E CB -0.008 29.676 29.700 -0.026 0.000 1.366 27 E HN -0.336 7.957 8.360 -0.112 0.000 0.400 28 P HA 0.044 4.459 4.420 -0.008 0.000 0.271 28 P C -0.839 176.470 177.300 0.016 0.000 1.216 28 P CA -1.019 62.071 63.100 -0.017 0.000 0.776 28 P CB 0.834 32.509 31.700 -0.041 0.000 0.881 29 V N 3.948 123.898 119.914 0.060 0.000 2.390 29 V HA -0.073 4.072 4.120 0.043 0.000 0.260 29 V C -0.645 175.516 176.094 0.112 0.000 1.043 29 V CA -0.350 61.998 62.300 0.080 0.000 1.047 29 V CB -0.966 30.923 31.823 0.111 0.000 1.066 29 V HN -0.168 8.069 8.190 0.078 0.000 0.481 30 I N 9.355 129.960 120.570 0.058 0.000 2.243 30 I HA -0.007 4.375 4.170 0.083 -0.161 0.297 30 I C 0.498 176.652 176.117 0.061 0.000 1.161 30 I CA -1.514 59.821 61.300 0.059 0.000 1.298 30 I CB -2.311 35.698 38.000 0.015 0.000 1.475 30 I HN -0.302 7.926 8.210 0.030 0.000 0.561 31 I N 3.420 124.067 120.570 0.128 0.000 3.494 31 I HA -0.066 4.100 4.170 -0.005 0.000 0.266 31 I C 0.681 176.815 176.117 0.029 0.000 1.264 31 I CA -0.133 61.203 61.300 0.060 0.000 1.230 31 I CB 0.741 38.788 38.000 0.078 0.000 1.420 31 I HN -0.570 7.794 8.210 0.257 0.000 0.675 32 E N -0.720 119.478 120.200 -0.003 0.000 2.086 32 E HA -0.435 3.903 4.350 -0.019 0.000 0.200 32 E C 0.727 177.316 176.600 -0.019 0.000 1.012 32 E CA 2.521 58.912 56.400 -0.014 0.000 0.812 32 E CB -0.586 29.103 29.700 -0.019 0.000 0.743 32 E HN 0.228 8.577 8.360 -0.019 0.000 0.453 33 C N -2.270 117.023 119.300 -0.011 0.000 2.393 33 C HA -0.165 4.247 4.460 -0.080 0.000 0.276 33 C C 0.511 175.434 174.990 -0.112 0.000 1.215 33 C CA 1.751 60.731 59.018 -0.065 0.000 1.743 33 C CB -1.199 26.512 27.740 -0.048 0.000 2.044 33 C HN -0.060 8.177 8.230 0.014 0.002 0.464 34 G N -1.539 107.233 108.800 -0.048 0.000 2.905 34 G HA2 -0.240 3.705 3.960 -0.024 0.000 0.196 34 G HA3 -0.240 3.653 3.960 -0.111 0.000 0.196 34 G C -0.793 174.088 174.900 -0.031 0.000 1.044 34 G CA -0.409 44.655 45.100 -0.060 0.000 0.778 34 G HN -0.165 8.153 8.290 0.047 0.000 0.474 35 H N 4.283 123.336 119.070 -0.027 0.000 3.058 35 H HA -0.307 4.105 4.556 -0.239 0.000 0.347 35 H C -0.591 174.422 175.328 -0.526 0.000 1.087 35 H CA 1.695 57.581 56.048 -0.270 0.000 1.375 35 H CB 0.466 30.048 29.762 -0.300 0.000 1.312 35 H HN -0.661 7.486 8.280 -0.222 0.000 0.607 36 N N -0.352 118.031 118.700 -0.528 0.000 2.518 36 N HA 0.033 4.631 4.740 -0.237 0.000 0.283 36 N C -1.284 173.707 175.510 -0.865 0.000 1.119 36 N CA 0.568 53.338 53.050 -0.468 0.000 0.983 36 N CB 1.183 39.525 38.487 -0.242 0.000 1.139 36 N HN 0.012 8.139 8.380 -0.420 0.000 0.465 37 F N -1.574 118.391 119.950 0.025 0.000 2.588 37 F HA 0.354 4.893 4.527 0.020 0.000 0.314 37 F C -0.745 175.074 175.800 0.033 0.000 1.134 37 F CA -1.419 56.599 58.000 0.029 0.000 0.961 37 F CB 3.614 42.641 39.000 0.044 0.000 1.239 37 F HN -0.390 7.919 8.300 0.014 0.000 0.448 38 C N 1.905 121.327 119.300 0.203 0.000 2.382 38 C HA 0.422 4.942 4.460 0.100 0.000 0.363 38 C C 0.879 175.962 174.990 0.155 0.000 1.213 38 C CA -2.009 57.086 59.018 0.130 0.000 2.363 38 C CB 3.354 31.141 27.740 0.079 0.000 2.397 38 C HN 0.199 8.556 8.230 0.211 0.000 0.573 39 K N 4.345 124.820 120.400 0.125 0.000 2.089 39 K HA -0.468 3.961 4.320 0.181 0.000 0.210 39 K C 1.909 178.584 176.600 0.126 0.000 1.048 39 K CA 3.869 60.238 56.287 0.137 0.000 0.926 39 K CB -0.341 32.220 32.500 0.101 0.000 0.714 39 K HN 0.560 8.867 8.250 0.095 0.000 0.448 40 A N -3.988 118.891 122.820 0.099 0.000 1.978 40 A HA -0.136 4.227 4.320 0.072 0.000 0.220 40 A C 2.097 179.747 177.584 0.110 0.000 1.170 40 A CA 2.578 54.666 52.037 0.086 0.000 0.636 40 A CB -0.977 18.064 19.000 0.068 0.000 0.810 40 A HN 0.225 8.422 8.150 0.087 0.005 0.448 41 C N -1.117 118.268 119.300 0.142 0.000 2.823 41 C HA -0.030 4.520 4.460 0.149 0.000 0.284 41 C C 1.439 176.543 174.990 0.190 0.000 1.358 41 C CA 3.116 62.236 59.018 0.170 0.000 1.697 41 C CB -0.402 27.465 27.740 0.210 0.000 2.137 41 C HN -0.286 7.890 8.230 0.145 0.141 0.564 42 I N -0.235 120.463 120.570 0.214 0.000 2.358 42 I HA -0.550 3.642 4.170 0.037 0.000 0.257 42 I C 1.061 177.357 176.117 0.299 0.000 1.123 42 I CA 3.057 64.472 61.300 0.191 0.000 1.393 42 I CB -0.095 38.041 38.000 0.226 0.000 1.073 42 I HN 0.464 8.746 8.210 0.256 0.082 0.437 43 T N 1.090 115.797 114.554 0.255 0.000 2.770 43 T HA -0.292 4.206 4.350 0.247 0.000 0.263 43 T C 0.899 175.683 174.700 0.140 0.000 1.039 43 T CA 3.407 65.621 62.100 0.190 0.000 1.142 43 T CB -0.519 68.403 68.868 0.089 0.000 0.868 43 T HN -0.484 7.837 8.240 0.212 0.046 0.435 44 R N -0.095 120.496 120.500 0.151 0.000 2.133 44 R HA -0.268 4.120 4.340 0.080 0.000 0.247 44 R C 1.835 178.258 176.300 0.207 0.000 1.151 44 R CA 2.530 58.721 56.100 0.151 0.000 0.971 44 R CB -0.797 29.612 30.300 0.182 0.000 0.866 44 R HN -0.265 8.016 8.270 0.154 0.082 0.447 45 W N -2.771 118.544 121.300 0.025 0.000 2.574 45 W HA -0.053 4.601 4.660 -0.010 0.000 0.282 45 W C 0.677 177.239 176.519 0.072 0.000 1.197 45 W CA 0.668 58.022 57.345 0.016 0.000 1.376 45 W CB 1.393 30.844 29.460 -0.015 0.000 1.091 45 W HN -0.688 7.704 8.180 0.382 0.017 0.569 46 W N 1.387 122.732 121.300 0.076 0.000 3.043 46 W HA 0.057 4.686 4.660 -0.051 0.000 0.435 46 W C -0.469 176.016 176.519 -0.057 0.000 0.851 46 W CA -1.476 55.862 57.345 -0.011 0.000 2.031 46 W CB -2.104 27.371 29.460 0.025 0.000 0.919 46 W HN 0.006 8.294 8.180 0.450 0.161 0.796 47 E N 0.692 120.803 120.200 -0.149 0.000 2.072 47 E HA -0.229 3.933 4.350 -0.314 0.000 0.190 47 E C 0.339 176.758 176.600 -0.302 0.000 0.982 47 E CA 1.430 57.674 56.400 -0.261 0.000 0.803 47 E CB 0.078 29.662 29.700 -0.193 0.000 0.755 47 E HN -0.286 7.886 8.360 -0.107 0.124 0.453 48 D N -0.527 119.734 120.400 -0.232 0.000 2.487 48 D HA 0.058 4.585 4.640 -0.188 0.000 0.262 48 D C 0.277 176.530 176.300 -0.079 0.000 1.130 48 D CA -1.811 52.081 54.000 -0.180 0.000 1.038 48 D CB 1.045 41.733 40.800 -0.186 0.000 1.142 48 D HN -0.405 7.831 8.370 -0.224 0.000 0.575 49 L N -1.471 119.729 121.223 -0.038 0.000 2.922 49 L HA 0.015 4.460 4.340 0.174 0.000 0.244 49 L C -0.008 176.897 176.870 0.059 0.000 1.324 49 L CA -0.041 54.838 54.840 0.064 0.000 1.172 49 L CB -1.503 40.577 42.059 0.036 0.000 1.545 49 L HN 0.173 8.361 8.230 -0.070 0.000 0.438 50 E N 0.791 121.011 120.200 0.033 0.000 2.422 50 E HA -0.009 4.336 4.350 -0.009 0.000 0.267 50 E C 0.028 176.681 176.600 0.088 0.000 1.466 50 E CA -0.650 55.742 56.400 -0.012 0.000 1.767 50 E CB -1.628 27.938 29.700 -0.223 0.000 1.471 50 E HN -0.166 8.238 8.360 0.031 -0.025 0.446 51 R N -1.645 118.920 120.500 0.109 0.000 2.140 51 R HA -0.339 4.039 4.340 0.064 0.000 0.250 51 R C 0.511 176.876 176.300 0.107 0.000 1.150 51 R CA 2.907 59.059 56.100 0.087 0.000 0.966 51 R CB -0.430 29.908 30.300 0.063 0.000 0.869 51 R HN -0.581 7.654 8.270 0.107 0.099 0.445 52 D N 0.374 120.848 120.400 0.123 0.000 2.435 52 D HA 0.030 4.737 4.640 0.111 0.000 0.230 52 D C -1.713 174.762 176.300 0.292 0.000 1.215 52 D CA 0.522 54.609 54.000 0.147 0.000 0.947 52 D CB -1.082 39.782 40.800 0.107 0.000 1.048 52 D HN -0.127 8.299 8.370 0.103 0.006 0.512 53 F N 2.942 122.921 119.950 0.049 0.000 2.672 53 F HA 0.136 4.707 4.527 0.074 0.000 0.311 53 F C -2.625 173.229 175.800 0.091 0.000 1.113 53 F CA -2.517 55.533 58.000 0.084 0.000 0.996 53 F CB 3.634 42.707 39.000 0.122 0.000 1.286 53 F HN -0.738 7.694 8.300 0.221 0.000 0.441 54 P HA 0.090 4.456 4.420 -0.091 0.000 0.272 54 P C -1.205 176.061 177.300 -0.057 0.000 1.230 54 P CA -0.685 62.302 63.100 -0.188 0.000 0.788 54 P CB 1.144 32.669 31.700 -0.291 0.000 0.949 55 C N 1.343 120.628 119.300 -0.026 0.000 2.611 55 C HA 0.036 4.480 4.460 -0.027 0.000 0.416 55 C C -0.265 174.681 174.990 -0.075 0.000 1.366 55 C CA -1.410 57.600 59.018 -0.013 0.000 1.761 55 C CB -1.020 26.757 27.740 0.062 0.000 2.619 55 C HN 0.507 8.716 8.230 -0.034 0.000 0.606 56 P HA -0.100 4.097 4.420 -0.372 0.000 0.215 56 P C -0.312 176.854 177.300 -0.223 0.000 1.157 56 P CA 1.447 64.264 63.100 -0.471 0.000 0.859 56 P CB 0.425 31.407 31.700 -1.197 0.000 0.786 57 V N -0.553 119.322 119.914 -0.065 0.000 2.233 57 V HA -0.338 3.747 4.120 -0.058 0.000 0.247 57 V C 1.435 177.556 176.094 0.046 0.000 1.050 57 V CA 1.953 64.260 62.300 0.012 0.000 1.010 57 V CB 0.068 31.920 31.823 0.048 0.000 0.637 57 V HN 0.165 8.347 8.190 -0.014 0.000 0.444 58 C N 0.000 119.395 119.300 0.158 0.000 2.653 58 C HA 0.000 4.560 4.460 0.167 0.000 0.325 58 C CA 0.000 59.094 59.018 0.126 0.000 1.963 58 C CB 0.000 27.799 27.740 0.098 0.000 2.134 58 C HN 0.000 8.380 8.230 0.249 0.000 0.568