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 2yrg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSPE GQKVDHCARH GEKLLLFCQE DGKVICWLCE RSQEHRGHHT DATA SEQUENCE FPTSGPSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 0.651 116.348 115.700 -0.005 0.000 2.614 2 S HA 0.296 4.758 4.470 -0.013 0.000 0.275 2 S C 0.428 175.028 174.600 0.002 0.000 1.161 2 S CA -0.411 57.782 58.200 -0.010 0.000 0.969 2 S CB 1.370 64.554 63.200 -0.027 0.000 1.059 2 S HN -0.069 8.242 8.310 0.001 0.000 0.482 3 S N 4.234 119.936 115.700 0.002 0.000 2.356 3 S HA -0.058 4.423 4.470 0.017 0.000 0.223 3 S C 0.485 175.098 174.600 0.021 0.000 1.032 3 S CA 0.714 58.922 58.200 0.012 0.000 1.005 3 S CB 0.359 63.565 63.200 0.009 0.000 0.867 3 S HN 0.551 8.858 8.310 -0.004 0.000 0.449 4 G N -0.888 107.918 108.800 0.010 0.000 2.326 4 G HA2 -0.159 3.807 3.960 0.010 0.000 0.413 4 G HA3 -0.159 3.827 3.960 0.044 0.000 0.413 4 G C -1.443 173.461 174.900 0.006 0.000 1.444 4 G CA -0.573 44.538 45.100 0.019 0.000 1.002 4 G HN -0.343 7.945 8.290 -0.004 0.000 0.649 5 S N -0.871 114.833 115.700 0.006 0.000 2.427 5 S HA 0.075 4.537 4.470 -0.014 0.000 0.224 5 S C 0.617 175.237 174.600 0.033 0.000 1.047 5 S CA 0.633 58.832 58.200 -0.002 0.000 0.953 5 S CB 0.832 64.011 63.200 -0.035 0.000 0.824 5 S HN 0.062 8.384 8.310 0.021 0.000 0.502 6 S N 1.464 117.204 115.700 0.067 0.000 2.640 6 S HA 0.198 4.706 4.470 0.063 0.000 0.320 6 S C -0.763 173.890 174.600 0.088 0.000 1.097 6 S CA 0.095 58.344 58.200 0.082 0.000 1.092 6 S CB 0.369 63.636 63.200 0.111 0.000 0.988 6 S HN -0.412 7.950 8.310 0.085 0.000 0.470 7 G N 3.482 112.322 108.800 0.068 0.000 5.001 7 G HA2 0.416 4.422 3.960 0.078 0.000 0.304 7 G HA3 0.416 4.408 3.960 0.053 0.000 0.304 7 G C -0.800 174.132 174.900 0.054 0.000 1.400 7 G CA 0.183 45.322 45.100 0.064 0.000 1.029 7 G HN 0.436 8.760 8.290 0.056 0.000 0.584 8 S N 1.403 117.140 115.700 0.061 0.000 2.548 8 S HA 0.366 4.858 4.470 0.037 0.000 0.276 8 S C -0.997 173.628 174.600 0.042 0.000 1.129 8 S CA -2.232 55.995 58.200 0.045 0.000 0.931 8 S CB 2.265 65.488 63.200 0.039 0.000 1.068 8 S HN -0.573 7.784 8.310 0.079 0.000 0.480 9 P HA -0.022 4.402 4.420 0.007 0.000 0.226 9 P C -0.459 176.838 177.300 -0.004 0.000 1.153 9 P CA 0.977 64.082 63.100 0.009 0.000 0.777 9 P CB 0.613 32.316 31.700 0.006 0.000 0.794 10 E N -2.744 117.460 120.200 0.006 0.000 2.445 10 E HA 0.044 4.389 4.350 -0.007 0.000 0.189 10 E C 0.136 176.740 176.600 0.007 0.000 1.069 10 E CA -0.556 55.845 56.400 0.002 0.000 0.871 10 E CB -1.124 28.580 29.700 0.007 0.000 0.991 10 E HN -0.079 8.244 8.360 0.014 0.046 0.481 11 G N -0.536 108.272 108.800 0.014 0.000 2.415 11 G HA2 0.102 4.087 3.960 0.042 0.000 0.269 11 G HA3 0.102 4.105 3.960 0.072 0.000 0.269 11 G C -0.919 173.985 174.900 0.006 0.000 1.209 11 G CA -0.535 44.587 45.100 0.036 0.000 0.835 11 G HN -0.793 7.395 8.290 0.013 0.109 0.534 12 Q N 1.241 121.062 119.800 0.035 0.000 2.282 12 Q HA -0.285 4.050 4.340 -0.007 0.000 0.276 12 Q C -0.146 175.859 176.000 0.009 0.000 1.198 12 Q CA 0.413 56.229 55.803 0.022 0.000 0.943 12 Q CB -0.406 28.363 28.738 0.051 0.000 1.275 12 Q HN 0.266 8.568 8.270 0.053 0.000 0.424 13 K N 4.640 124.952 120.400 -0.146 0.000 2.294 13 K HA -0.174 3.533 4.320 -1.023 0.000 0.288 13 K C -0.951 175.620 176.600 -0.048 0.000 1.072 13 K CA 0.311 56.362 56.287 -0.394 0.000 0.960 13 K CB -0.324 31.943 32.500 -0.388 0.000 1.043 13 K HN 0.242 8.418 8.250 -0.123 0.000 0.455 14 V N 4.231 124.294 119.914 0.247 0.000 2.419 14 V HA 0.166 4.353 4.120 0.113 0.000 0.287 14 V C -1.454 174.783 176.094 0.238 0.000 1.017 14 V CA -1.036 61.385 62.300 0.201 0.000 0.844 14 V CB 1.534 33.438 31.823 0.136 0.000 1.011 14 V HN -0.178 8.348 8.190 0.559 0.000 0.429 15 D N 5.474 125.963 120.400 0.150 0.000 2.689 15 D HA -0.354 4.325 4.640 0.064 0.000 0.237 15 D C -1.221 175.121 176.300 0.069 0.000 1.148 15 D CA 1.484 55.533 54.000 0.081 0.000 0.656 15 D CB -0.749 40.066 40.800 0.026 0.000 1.050 15 D HN 0.566 9.004 8.370 0.113 0.000 0.426 16 H N -2.059 116.991 119.070 -0.033 0.000 2.819 16 H HA -0.092 4.577 4.556 -0.063 -0.150 0.303 16 H C 0.399 175.703 175.328 -0.040 0.000 1.058 16 H CA 0.029 56.053 56.048 -0.040 0.000 1.471 16 H CB 0.181 29.933 29.762 -0.016 0.000 1.480 16 H HN -0.245 8.214 8.280 0.299 0.000 0.517 17 C N 6.560 125.848 119.300 -0.020 0.000 2.519 17 C HA -0.152 4.300 4.460 -0.013 0.000 0.402 17 C C 1.175 176.185 174.990 0.034 0.000 1.475 17 C CA 0.300 59.316 59.018 -0.002 0.000 1.504 17 C CB -0.001 27.740 27.740 0.002 0.000 2.454 17 C HN 0.458 8.496 8.230 -0.135 0.111 0.615 18 A N 8.750 131.580 122.820 0.016 0.000 2.239 18 A HA -0.116 4.215 4.320 0.019 0.000 0.209 18 A C 0.369 177.932 177.584 -0.034 0.000 1.171 18 A CA 1.917 53.956 52.037 0.003 0.000 0.768 18 A CB -0.438 18.561 19.000 -0.002 0.000 0.790 18 A HN 0.670 8.826 8.150 0.010 0.000 0.478 19 R N -2.210 118.251 120.500 -0.066 0.000 2.103 19 R HA -0.107 4.129 4.340 -0.174 0.000 0.212 19 R C 0.930 177.032 176.300 -0.330 0.000 1.107 19 R CA 1.592 57.565 56.100 -0.213 0.000 1.025 19 R CB 0.705 30.838 30.300 -0.278 0.000 0.929 19 R HN -0.277 7.891 8.270 -0.023 0.088 0.456 20 H N -4.747 114.314 119.070 -0.015 0.000 2.545 20 H HA 0.239 4.797 4.556 0.003 0.000 0.283 20 H C 0.221 175.551 175.328 0.004 0.000 0.997 20 H CA 0.186 56.228 56.048 -0.009 0.000 1.269 20 H CB 1.637 31.384 29.762 -0.025 0.000 1.451 20 H HN -0.601 7.703 8.280 0.041 0.000 0.508 21 G N -2.280 106.589 108.800 0.115 0.000 2.163 21 G HA2 -0.368 3.778 3.960 0.135 0.000 0.213 21 G HA3 -0.368 3.668 3.960 0.127 0.000 0.213 21 G C -1.062 173.880 174.900 0.070 0.000 0.991 21 G CA -0.105 45.066 45.100 0.118 0.000 0.653 21 G HN 0.031 8.290 8.290 0.102 0.092 0.518 22 E N 0.459 120.622 120.200 -0.062 0.000 2.313 22 E HA 0.112 4.360 4.350 -0.171 0.000 0.272 22 E C 0.057 176.341 176.600 -0.526 0.000 1.038 22 E CA -1.291 54.957 56.400 -0.253 0.000 0.863 22 E CB 0.813 30.336 29.700 -0.295 0.000 1.060 22 E HN -0.068 8.241 8.360 -0.007 0.047 0.402 23 K N 3.076 123.070 120.400 -0.676 0.000 2.451 23 K HA -0.218 3.624 4.320 -0.798 0.000 0.280 23 K C -0.103 176.153 176.600 -0.574 0.000 1.020 23 K CA 1.324 57.218 56.287 -0.655 0.000 1.008 23 K CB 0.056 32.330 32.500 -0.377 0.000 0.917 23 K HN 0.388 8.346 8.250 -0.487 0.000 0.478 24 L N 4.752 125.744 121.223 -0.385 0.000 2.312 24 L HA -0.063 3.956 4.340 -0.535 0.000 0.287 24 L C -0.552 176.188 176.870 -0.217 0.000 1.091 24 L CA -0.127 54.503 54.840 -0.349 0.000 0.846 24 L CB -0.662 41.277 42.059 -0.200 0.000 1.219 24 L HN 0.262 8.216 8.230 -0.278 0.108 0.439 25 L N 1.024 122.090 121.223 -0.261 0.000 2.858 25 L HA 0.368 4.720 4.340 0.019 0.000 0.251 25 L C -0.613 176.297 176.870 0.068 0.000 1.149 25 L CA -0.988 53.845 54.840 -0.013 0.000 0.955 25 L CB 1.018 43.171 42.059 0.157 0.000 1.289 25 L HN -0.168 7.734 8.230 -0.548 0.000 0.542 26 L N -1.635 119.583 121.223 -0.009 0.000 2.330 26 L HA 0.545 5.174 4.340 0.178 -0.182 0.271 26 L C -1.925 175.023 176.870 0.130 0.000 1.013 26 L CA -1.434 53.461 54.840 0.093 0.000 0.816 26 L CB 3.411 45.502 42.059 0.054 0.000 1.287 26 L HN -0.786 7.290 8.230 -0.166 0.055 0.435 27 F N 2.814 122.807 119.950 0.072 0.000 2.496 27 F HA 0.527 5.231 4.527 0.019 -0.165 0.341 27 F C -0.868 175.014 175.800 0.136 0.000 1.134 27 F CA -1.792 56.258 58.000 0.082 0.000 0.968 27 F CB 2.549 41.613 39.000 0.108 0.000 1.205 27 F HN 0.404 8.891 8.300 0.349 0.022 0.436 28 C N 9.244 128.392 119.300 -0.254 0.000 2.637 28 C HA 0.100 4.760 4.460 0.102 -0.138 0.418 28 C C -0.167 174.814 174.990 -0.015 0.000 1.319 28 C CA -0.347 58.627 59.018 -0.073 0.000 1.949 28 C CB 1.863 29.525 27.740 -0.130 0.000 2.639 28 C HN 1.099 9.035 8.230 -0.490 0.000 0.594 29 Q N 6.070 125.994 119.800 0.207 0.000 2.134 29 Q HA -0.165 4.357 4.340 0.304 0.000 0.195 29 Q C 1.912 177.971 176.000 0.097 0.000 0.958 29 Q CA 2.321 58.264 55.803 0.234 0.000 0.840 29 Q CB -0.013 28.916 28.738 0.319 0.000 0.918 29 Q HN 0.183 8.601 8.270 0.247 0.000 0.467 30 E N -1.965 118.250 120.200 0.026 0.000 2.147 30 E HA -0.234 4.082 4.350 -0.058 0.000 0.199 30 E C 0.859 177.436 176.600 -0.039 0.000 1.005 30 E CA 2.293 58.641 56.400 -0.086 0.000 0.810 30 E CB -0.103 29.368 29.700 -0.381 0.000 0.736 30 E HN 0.061 8.449 8.360 0.047 0.000 0.460 31 D N -4.994 115.412 120.400 0.009 0.000 2.394 31 D HA 0.121 4.774 4.640 0.022 0.000 0.226 31 D C 0.433 176.708 176.300 -0.042 0.000 0.990 31 D CA 0.412 54.426 54.000 0.024 0.000 0.902 31 D CB 1.857 42.741 40.800 0.139 0.000 1.038 31 D HN -0.713 7.657 8.370 0.029 0.017 0.499 32 G N -0.401 108.314 108.800 -0.141 0.000 2.149 32 G HA2 -0.331 3.641 3.960 -0.142 0.000 0.235 32 G HA3 -0.331 3.639 3.960 0.018 0.000 0.235 32 G C -1.557 172.966 174.900 -0.628 0.000 1.018 32 G CA 0.542 45.509 45.100 -0.221 0.000 0.728 32 G HN -0.057 7.985 8.290 -0.136 0.167 0.508 33 K N -3.203 116.740 120.400 -0.763 0.000 2.349 33 K HA 0.495 4.523 4.320 -0.486 0.000 0.243 33 K C -1.812 174.359 176.600 -0.715 0.000 1.058 33 K CA -2.508 53.419 56.287 -0.599 0.000 0.871 33 K CB 2.394 34.758 32.500 -0.227 0.000 1.337 33 K HN -0.680 7.216 8.250 -0.591 0.000 0.469 34 V N -1.499 118.217 119.914 -0.330 0.000 2.350 34 V HA 0.672 4.868 4.120 -0.209 -0.202 0.276 34 V C -0.560 175.398 176.094 -0.227 0.000 1.028 34 V CA -1.917 60.264 62.300 -0.198 0.000 0.860 34 V CB -0.011 31.796 31.823 -0.027 0.000 0.990 34 V HN 0.144 8.212 8.190 -0.204 0.000 0.453 35 I N -2.419 117.978 120.570 -0.288 0.000 3.023 35 I HA 0.543 4.556 4.170 -0.262 0.000 0.312 35 I C -1.117 174.786 176.117 -0.356 0.000 1.056 35 I CA -2.872 58.232 61.300 -0.327 0.000 1.033 35 I CB 3.195 40.887 38.000 -0.513 0.000 1.233 35 I HN -0.536 7.514 8.210 -0.266 0.000 0.462 36 C N -2.620 116.448 119.300 -0.386 0.000 2.380 36 C HA 0.483 4.360 4.460 -0.972 0.000 0.393 36 C C 1.055 175.770 174.990 -0.458 0.000 1.284 36 C CA -2.628 55.991 59.018 -0.665 0.000 2.033 36 C CB 2.315 29.685 27.740 -0.616 0.000 2.165 36 C HN 0.202 8.264 8.230 -0.280 0.000 0.540 37 W N -0.400 120.821 121.300 -0.132 0.000 2.311 37 W HA -0.417 4.182 4.660 -0.102 0.000 0.326 37 W C 1.673 178.085 176.519 -0.177 0.000 1.239 37 W CA 2.652 59.920 57.345 -0.128 0.000 1.258 37 W CB -0.650 28.747 29.460 -0.106 0.000 1.165 37 W HN 0.445 7.641 8.180 -1.640 0.000 0.466 38 L N -3.069 118.099 121.223 -0.090 0.000 2.021 38 L HA -0.393 3.866 4.340 -0.136 0.000 0.215 38 L C 1.084 177.772 176.870 -0.304 0.000 1.074 38 L CA 2.566 57.220 54.840 -0.310 0.000 0.760 38 L CB -0.763 40.833 42.059 -0.773 0.000 0.889 38 L HN -0.387 7.792 8.230 -0.085 0.000 0.433 39 C N -2.084 117.015 119.300 -0.334 0.000 2.413 39 C HA -0.225 4.263 4.460 0.048 0.000 0.277 39 C C 2.404 177.394 174.990 0.001 0.000 1.228 39 C CA 2.887 61.867 59.018 -0.063 0.000 1.731 39 C CB -0.621 27.100 27.740 -0.031 0.000 2.042 39 C HN -0.487 7.478 8.230 -0.439 0.001 0.468 40 E N 1.130 121.302 120.200 -0.046 0.000 2.097 40 E HA -0.382 3.969 4.350 0.001 0.000 0.196 40 E C 1.505 178.106 176.600 0.002 0.000 1.000 40 E CA 2.764 59.161 56.400 -0.004 0.000 0.804 40 E CB -0.350 29.368 29.700 0.031 0.000 0.740 40 E HN 0.269 8.575 8.360 -0.089 0.000 0.454 41 R N -4.220 116.279 120.500 -0.002 0.000 2.363 41 R HA -0.014 4.321 4.340 -0.009 0.000 0.236 41 R C -0.417 175.870 176.300 -0.022 0.000 0.966 41 R CA -0.025 56.069 56.100 -0.009 0.000 1.100 41 R CB -0.043 30.258 30.300 0.001 0.000 1.125 41 R HN -0.408 7.856 8.270 -0.002 0.004 0.514 42 S N -1.344 114.342 115.700 -0.024 0.000 2.565 42 S HA 0.059 4.524 4.470 -0.009 0.000 0.290 42 S C 0.471 175.032 174.600 -0.065 0.000 1.150 42 S CA -1.671 56.518 58.200 -0.018 0.000 1.058 42 S CB 2.053 65.271 63.200 0.030 0.000 1.032 42 S HN -0.026 8.041 8.310 -0.016 0.234 0.510 43 Q N 4.577 124.343 119.800 -0.057 0.000 2.389 43 Q HA -0.381 3.910 4.340 -0.081 0.000 0.213 43 Q C 0.668 176.579 176.000 -0.148 0.000 0.989 43 Q CA 3.070 58.824 55.803 -0.082 0.000 0.891 43 Q CB -0.102 28.606 28.738 -0.049 0.000 0.923 43 Q HN 0.599 8.851 8.270 -0.029 0.000 0.455 44 E N -3.389 116.706 120.200 -0.175 0.000 2.028 44 E HA -0.199 4.001 4.350 -0.250 0.000 0.190 44 E C 0.776 176.993 176.600 -0.638 0.000 0.984 44 E CA 1.879 58.089 56.400 -0.317 0.000 0.800 44 E CB 0.221 29.757 29.700 -0.274 0.000 0.758 44 E HN -0.208 8.014 8.360 -0.108 0.073 0.448 45 H N -5.174 113.633 119.070 -0.438 0.000 2.528 45 H HA 0.237 3.647 4.556 -1.910 0.000 0.282 45 H C -0.660 174.202 175.328 -0.777 0.000 1.097 45 H CA -1.388 54.129 56.048 -0.885 0.000 1.121 45 H CB 0.773 30.356 29.762 -0.298 0.000 1.590 45 H HN -0.606 7.547 8.280 -0.212 0.000 0.553 46 R N 1.547 121.797 120.500 -0.417 0.000 2.502 46 R HA -0.345 4.081 4.340 -0.107 -0.150 0.292 46 R C 0.637 176.881 176.300 -0.092 0.000 0.998 46 R CA 2.235 58.228 56.100 -0.179 0.000 1.056 46 R CB 0.127 30.361 30.300 -0.110 0.000 0.939 46 R HN -0.354 7.496 8.270 -0.393 0.185 0.411 47 G N 4.277 113.066 108.800 -0.018 0.000 2.304 47 G HA2 -0.397 3.537 3.960 -0.042 0.000 0.252 47 G HA3 -0.397 3.580 3.960 0.029 0.000 0.252 47 G C 0.294 175.213 174.900 0.032 0.000 1.014 47 G CA -0.122 44.981 45.100 0.005 0.000 0.619 47 G HN 0.500 8.774 8.290 -0.028 0.000 0.525 48 H N 0.396 119.430 119.070 -0.059 0.000 2.928 48 H HA -0.192 4.326 4.556 -0.063 0.000 0.338 48 H C -0.682 174.634 175.328 -0.020 0.000 1.047 48 H CA -0.397 55.635 56.048 -0.027 0.000 1.435 48 H CB 0.613 30.430 29.762 0.091 0.000 1.428 48 H HN -0.565 7.582 8.280 0.159 0.229 0.590 49 H N 3.170 122.312 119.070 0.120 0.000 2.723 49 H HA 0.099 4.624 4.556 -0.051 0.000 0.294 49 H C -0.303 175.021 175.328 -0.007 0.000 1.079 49 H CA -0.146 55.902 56.048 0.000 0.000 1.411 49 H CB 0.227 29.987 29.762 -0.004 0.000 1.439 49 H HN 0.140 8.486 8.280 0.110 0.000 0.474 50 T N 0.465 115.031 114.554 0.019 0.000 2.940 50 T HA 0.675 5.303 4.350 0.231 -0.139 0.288 50 T C -1.055 173.530 174.700 -0.192 0.000 1.033 50 T CA -2.688 59.439 62.100 0.046 0.000 1.033 50 T CB 2.163 71.064 68.868 0.056 0.000 1.079 50 T HN -0.103 8.141 8.240 0.005 0.000 0.496 51 F N -0.465 119.591 119.950 0.176 0.000 2.563 51 F HA 0.409 4.996 4.527 0.100 0.000 0.316 51 F C -2.079 173.804 175.800 0.138 0.000 1.076 51 F CA -3.141 54.939 58.000 0.133 0.000 0.921 51 F CB 2.591 41.654 39.000 0.105 0.000 1.209 51 F HN 0.139 8.684 8.300 0.509 0.060 0.462 52 P HA 0.308 5.081 4.420 0.198 -0.234 0.269 52 P C -0.315 177.083 177.300 0.164 0.000 1.252 52 P CA -0.468 62.750 63.100 0.196 0.000 0.780 52 P CB -0.514 31.276 31.700 0.151 0.000 0.829 53 T N 0.537 115.181 114.554 0.150 0.000 2.770 53 T HA -0.218 4.166 4.350 0.057 0.000 0.263 53 T C 0.817 175.555 174.700 0.064 0.000 1.039 53 T CA 1.159 63.315 62.100 0.093 0.000 1.142 53 T CB 0.480 69.413 68.868 0.109 0.000 0.868 53 T HN 0.487 8.707 8.240 0.167 0.120 0.435 54 S N 1.195 116.943 115.700 0.079 0.000 3.682 54 S HA -0.409 4.107 4.470 0.076 0.000 0.354 54 S C 0.495 175.123 174.600 0.046 0.000 1.034 54 S CA -0.254 57.984 58.200 0.065 0.000 1.084 54 S CB -0.700 62.533 63.200 0.056 0.000 0.903 54 S HN -0.277 8.092 8.310 0.099 0.000 0.470 55 G N 1.282 110.111 108.800 0.047 0.000 2.552 55 G HA2 -0.355 3.628 3.960 0.039 0.000 0.265 55 G HA3 -0.355 3.626 3.960 0.036 0.000 0.265 55 G C -2.670 172.243 174.900 0.022 0.000 1.234 55 G CA -0.206 44.916 45.100 0.036 0.000 0.944 55 G HN -0.567 7.756 8.290 0.056 0.000 0.568 56 P HA 0.035 4.454 4.420 -0.001 0.000 0.259 56 P C -1.693 175.605 177.300 -0.003 0.000 1.635 56 P CA 0.529 63.632 63.100 0.004 0.000 1.199 56 P CB -1.259 30.445 31.700 0.006 0.000 1.850 57 S N 2.027 117.719 115.700 -0.012 0.000 2.543 57 S HA 0.134 4.593 4.470 -0.018 0.000 0.273 57 S C -0.432 174.144 174.600 -0.040 0.000 1.152 57 S CA -0.945 57.244 58.200 -0.018 0.000 0.910 57 S CB 1.303 64.501 63.200 -0.003 0.000 1.105 57 S HN -0.414 7.859 8.310 -0.016 0.027 0.465 58 S N 5.053 120.725 115.700 -0.048 0.000 2.336 58 S HA 0.124 4.533 4.470 -0.101 0.000 0.216 58 S C 0.721 175.278 174.600 -0.071 0.000 1.032 58 S CA 1.098 59.253 58.200 -0.075 0.000 0.973 58 S CB 0.226 63.385 63.200 -0.069 0.000 0.888 58 S HN 0.313 8.600 8.310 -0.037 0.000 0.455 59 G N 0.000 108.773 108.800 -0.045 0.000 0.000 59 G HA2 0.000 nan 3.960 nan 0.000 0.000 59 G HA3 0.000 3.943 3.960 -0.028 0.000 0.000 59 G CA 0.000 45.082 45.100 -0.031 0.000 0.000 59 G HN 0.000 8.268 8.290 -0.037 0.000 0.000