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 2d46_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMYDNLYL HGIEDSEAGS ADSYTSRPSD SDVSLEEDRE AIRQEREQQA DATA SEQUENCE AIQLERAKSK P 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 4.129 3.960 0.282 0.000 0.244 1 G C 0.000 174.971 174.900 0.118 0.000 0.946 1 G CA 0.000 45.195 45.100 0.159 0.000 0.502 2 S N 1.653 117.410 115.700 0.096 0.000 2.481 2 S HA 0.056 4.495 4.470 -0.051 0.000 0.243 2 S C 0.143 174.752 174.600 0.016 0.000 1.152 2 S CA -0.660 57.549 58.200 0.015 0.000 1.168 2 S CB 0.167 63.387 63.200 0.034 0.000 0.835 2 S HN 0.194 8.568 8.310 0.106 0.000 0.474 3 H N 1.212 120.205 119.070 -0.128 0.000 2.768 3 H HA 0.239 4.589 4.556 -0.342 0.000 0.228 3 H C -0.109 175.140 175.328 -0.132 0.000 1.812 3 H CA -1.574 54.282 56.048 -0.320 0.000 1.273 3 H CB -1.975 27.459 29.762 -0.546 0.000 1.631 3 H HN 0.328 8.537 8.280 0.018 0.082 0.526 4 M N 1.949 121.532 119.600 -0.028 0.000 2.814 4 M HA 0.060 4.626 4.480 -0.148 -0.174 0.203 4 M C -0.108 176.310 176.300 0.197 0.000 1.193 4 M CA -2.140 53.157 55.300 -0.006 0.000 1.040 4 M CB -3.252 29.344 32.600 -0.006 0.000 1.796 4 M HN -0.311 7.929 8.290 0.039 0.074 0.454 5 Y N 1.683 121.999 120.300 0.026 0.000 2.384 5 Y HA -0.284 4.322 4.550 0.094 0.000 0.289 5 Y C 2.194 178.154 175.900 0.099 0.000 1.152 5 Y CA 0.594 58.754 58.100 0.100 0.000 1.258 5 Y CB -1.590 36.980 38.460 0.182 0.000 0.979 5 Y HN 0.140 8.458 8.280 0.314 0.150 0.549 6 D N -1.674 118.775 120.400 0.082 0.000 2.182 6 D HA -0.373 3.767 4.640 -0.832 0.000 0.201 6 D C 1.976 178.199 176.300 -0.128 0.000 0.986 6 D CA 2.691 56.496 54.000 -0.324 0.000 0.847 6 D CB -1.067 39.477 40.800 -0.427 0.000 0.942 6 D HN -0.246 8.111 8.370 0.051 0.043 0.467 7 N N 0.626 119.314 118.700 -0.021 0.000 2.205 7 N HA -0.274 4.437 4.740 -0.049 0.000 0.186 7 N C 2.042 177.562 175.510 0.017 0.000 1.015 7 N CA 2.549 55.592 53.050 -0.012 0.000 0.862 7 N CB -0.259 38.228 38.487 0.001 0.000 0.986 7 N HN -0.099 8.141 8.380 0.007 0.144 0.429 8 L N 0.140 121.402 121.223 0.065 0.000 2.187 8 L HA -0.290 4.058 4.340 0.013 0.000 0.213 8 L C 0.648 177.478 176.870 -0.067 0.000 1.100 8 L CA 1.924 56.777 54.840 0.022 0.000 0.765 8 L CB -0.435 41.654 42.059 0.050 0.000 0.904 8 L HN -0.318 7.841 8.230 0.110 0.137 0.437 9 Y N -6.089 113.952 120.300 -0.432 0.000 2.556 9 Y HA -0.260 3.939 4.550 -0.584 0.000 0.290 9 Y C 0.416 175.993 175.900 -0.537 0.000 1.149 9 Y CA 0.450 58.209 58.100 -0.568 0.000 1.329 9 Y CB -0.562 37.544 38.460 -0.589 0.000 0.975 9 Y HN -0.789 7.520 8.280 0.313 0.159 0.561 10 L N -0.164 120.965 121.223 -0.156 0.000 3.153 10 L HA -0.379 3.908 4.340 -0.089 0.000 0.307 10 L C -0.090 176.716 176.870 -0.106 0.000 0.932 10 L CA 0.660 55.433 54.840 -0.112 0.000 1.069 10 L CB -0.664 41.373 42.059 -0.036 0.000 1.621 10 L HN -0.394 7.570 8.230 -0.074 0.222 0.419 11 H N 3.632 122.733 119.070 0.053 0.000 2.363 11 H HA -0.118 4.469 4.556 0.052 0.000 0.301 11 H C 0.759 176.106 175.328 0.032 0.000 1.074 11 H CA 2.202 58.277 56.048 0.046 0.000 1.354 11 H CB 0.784 30.573 29.762 0.045 0.000 1.397 11 H HN 0.192 8.387 8.280 -0.141 0.000 0.516 12 G N -3.541 105.342 108.800 0.139 0.000 4.220 12 G HA2 -0.028 3.973 3.960 0.068 0.000 0.256 12 G HA3 -0.028 3.981 3.960 0.082 0.000 0.256 12 G C -1.442 173.489 174.900 0.052 0.000 1.520 12 G CA 0.109 45.258 45.100 0.082 0.000 0.608 12 G HN -0.374 7.998 8.290 0.135 0.000 0.415 13 I N -0.854 119.738 120.570 0.037 0.000 2.806 13 I HA -0.002 4.181 4.170 0.022 0.000 0.272 13 I C -1.898 174.228 176.117 0.015 0.000 1.558 13 I CA -0.393 60.921 61.300 0.023 0.000 0.842 13 I CB 2.541 40.552 38.000 0.019 0.000 1.567 13 I HN -0.197 8.034 8.210 0.035 0.000 0.561 14 E N 2.460 122.669 120.200 0.015 0.000 2.398 14 E HA -0.072 4.284 4.350 0.009 0.000 0.263 14 E C -0.652 175.952 176.600 0.007 0.000 1.046 14 E CA -0.462 55.944 56.400 0.010 0.000 0.908 14 E CB 0.546 30.253 29.700 0.011 0.000 0.963 14 E HN -0.337 8.033 8.360 0.018 0.000 0.431 15 D N 4.688 125.091 120.400 0.005 0.000 3.595 15 D HA 0.102 4.744 4.640 0.004 0.000 0.253 15 D C -1.107 175.194 176.300 0.002 0.000 1.395 15 D CA -0.030 53.972 54.000 0.003 0.000 0.820 15 D CB 0.238 41.039 40.800 0.003 0.000 1.431 15 D HN 0.017 8.390 8.370 0.005 0.000 0.690 16 S N -1.195 114.506 115.700 0.002 0.000 4.155 16 S HA -0.410 4.061 4.470 0.001 0.000 0.604 16 S C -0.328 174.272 174.600 0.000 0.000 1.871 16 S CA 1.331 59.532 58.200 0.001 0.000 4.248 16 S CB -1.780 61.421 63.200 0.001 0.000 0.206 16 S HN 0.233 8.545 8.310 0.003 0.000 0.460 17 E N 4.553 124.753 120.200 -0.000 0.000 2.390 17 E HA -0.012 4.336 4.350 -0.003 0.000 0.261 17 E C -0.737 175.862 176.600 -0.002 0.000 1.076 17 E CA -0.297 56.102 56.400 -0.002 0.000 0.905 17 E CB 0.350 30.049 29.700 -0.001 0.000 0.984 17 E HN 0.138 8.499 8.360 0.001 0.000 0.427 18 A N 2.833 125.650 122.820 -0.005 0.000 1.865 18 A HA -0.009 4.310 4.320 -0.001 0.000 0.216 18 A C -0.392 177.190 177.584 -0.003 0.000 1.315 18 A CA 2.222 54.256 52.037 -0.005 0.000 0.605 18 A CB 0.927 19.922 19.000 -0.008 0.000 0.984 18 A HN 0.373 8.518 8.150 -0.009 0.000 0.470 19 G N -5.402 103.388 108.800 -0.016 0.000 3.507 19 G HA2 0.117 4.086 3.960 0.015 0.000 0.162 19 G HA3 0.117 4.075 3.960 -0.004 0.000 0.162 19 G C -2.871 172.005 174.900 -0.040 0.000 1.230 19 G CA 0.274 45.368 45.100 -0.009 0.000 1.412 19 G HN -0.112 8.161 8.290 -0.028 0.000 0.723 20 S N -2.084 113.522 115.700 -0.156 0.000 2.558 20 S HA 0.043 4.525 4.470 -0.137 -0.095 0.277 20 S C -1.548 172.654 174.600 -0.663 0.000 1.143 20 S CA -0.991 57.072 58.200 -0.229 0.000 0.865 20 S CB 2.822 66.025 63.200 0.004 0.000 1.102 20 S HN -0.223 7.953 8.310 -0.224 0.000 0.454 21 A N 1.195 123.781 122.820 -0.390 0.000 1.789 21 A HA -0.347 3.912 4.320 -0.193 -0.055 0.241 21 A C -1.357 175.864 177.584 -0.604 0.000 1.185 21 A CA 1.459 53.291 52.037 -0.343 0.000 0.769 21 A CB -1.676 17.275 19.000 -0.082 0.000 1.115 21 A HN 0.332 8.322 8.150 -0.193 0.044 0.315 22 D N 0.455 120.597 120.400 -0.429 0.000 2.857 22 D HA 0.093 4.675 4.640 -0.097 0.000 0.227 22 D C -0.779 175.506 176.300 -0.026 0.000 1.192 22 D CA -1.316 52.558 54.000 -0.210 0.000 0.857 22 D CB 3.385 44.049 40.800 -0.226 0.000 1.645 22 D HN -0.716 7.476 8.370 -0.307 -0.006 0.482 23 S N 4.529 120.234 115.700 0.009 0.000 3.869 23 S HA -0.055 4.482 4.470 -0.148 -0.156 0.241 23 S C -1.632 172.659 174.600 -0.514 0.000 1.363 23 S CA 0.618 58.695 58.200 -0.204 0.000 0.894 23 S CB -1.908 61.122 63.200 -0.283 0.000 1.519 23 S HN 0.368 8.724 8.310 0.078 0.000 0.470 24 Y N 2.202 122.414 120.300 -0.147 0.000 2.474 24 Y HA -0.030 4.420 4.550 -0.166 0.000 0.326 24 Y C -1.210 174.623 175.900 -0.113 0.000 1.160 24 Y CA -0.159 57.840 58.100 -0.169 0.000 1.056 24 Y CB 3.328 41.627 38.460 -0.269 0.000 1.330 24 Y HN 0.047 8.233 8.280 0.004 0.096 0.447 25 T N 3.001 117.579 114.554 0.038 0.000 2.902 25 T HA 0.223 4.577 4.350 0.006 0.000 0.280 25 T C 0.469 175.184 174.700 0.026 0.000 0.992 25 T CA -1.283 60.826 62.100 0.015 0.000 1.015 25 T CB 1.503 70.368 68.868 -0.005 0.000 1.044 25 T HN -0.084 8.137 8.240 0.024 0.033 0.520 26 S N 1.405 117.113 115.700 0.013 0.000 2.382 26 S HA -0.325 4.150 4.470 0.009 0.000 0.228 26 S C 0.323 174.934 174.600 0.018 0.000 1.027 26 S CA 2.909 61.116 58.200 0.012 0.000 0.991 26 S CB 0.199 63.403 63.200 0.007 0.000 0.823 26 S HN 0.279 8.593 8.310 0.007 0.000 0.469 27 R N -2.407 118.105 120.500 0.021 0.000 3.262 27 R HA 0.203 4.568 4.340 0.042 0.000 0.076 27 R C -1.332 174.985 176.300 0.029 0.000 0.789 27 R CA 0.919 57.038 56.100 0.031 0.000 2.301 27 R CB -0.748 29.569 30.300 0.028 0.000 1.525 27 R HN -0.415 7.848 8.270 0.016 0.017 0.473 28 P HA 0.108 4.537 4.420 0.014 0.000 0.229 28 P C -0.663 176.641 177.300 0.007 0.000 1.160 28 P CA 0.581 63.688 63.100 0.011 0.000 0.777 28 P CB 0.564 32.267 31.700 0.005 0.000 0.814 29 S N -5.251 110.451 115.700 0.004 0.000 4.150 29 S HA -0.021 4.445 4.470 -0.006 0.000 0.275 29 S C -2.303 172.282 174.600 -0.025 0.000 1.004 29 S CA -0.196 57.997 58.200 -0.011 0.000 1.234 29 S CB 0.215 63.401 63.200 -0.023 0.000 1.818 29 S HN -0.602 7.678 8.310 0.008 0.035 0.499 30 D N 0.737 121.099 120.400 -0.065 0.000 2.891 30 D HA 0.351 4.927 4.640 -0.119 -0.006 0.224 30 D C -2.205 174.018 176.300 -0.129 0.000 1.321 30 D CA 0.066 53.984 54.000 -0.135 0.000 0.929 30 D CB 3.861 44.527 40.800 -0.225 0.000 1.551 30 D HN -0.152 8.182 8.370 -0.060 0.000 0.574 31 S N 1.399 117.026 115.700 -0.121 0.000 2.566 31 S HA 0.097 4.505 4.470 -0.103 0.000 0.273 31 S C -1.340 173.204 174.600 -0.092 0.000 1.157 31 S CA -1.119 57.024 58.200 -0.094 0.000 0.938 31 S CB 2.254 65.419 63.200 -0.057 0.000 1.087 31 S HN -0.061 8.183 8.310 -0.110 -0.000 0.474 32 D N 5.868 126.212 120.400 -0.093 0.000 2.359 32 D HA 0.378 5.258 4.640 -0.082 -0.290 0.230 32 D C -1.080 175.180 176.300 -0.066 0.000 1.118 32 D CA -1.610 52.342 54.000 -0.081 0.000 0.844 32 D CB -0.383 40.374 40.800 -0.073 0.000 1.059 32 D HN 0.146 8.461 8.370 -0.091 0.000 0.493 33 V N 2.273 122.139 119.914 -0.080 0.000 3.098 33 V HA 0.286 4.373 4.120 -0.055 0.000 0.294 33 V C -1.698 174.341 176.094 -0.092 0.000 1.351 33 V CA -1.634 60.625 62.300 -0.068 0.000 0.999 33 V CB 3.681 35.475 31.823 -0.049 0.000 1.104 33 V HN -0.382 7.804 8.190 -0.100 -0.056 0.438 34 S N 6.675 122.336 115.700 -0.065 0.000 3.911 34 S HA -0.059 4.502 4.470 -0.092 -0.147 0.188 34 S C 0.358 174.929 174.600 -0.050 0.000 1.147 34 S CA 0.689 58.854 58.200 -0.059 0.000 0.961 34 S CB -1.313 61.876 63.200 -0.018 0.000 1.582 34 S HN 0.433 8.716 8.310 -0.044 0.000 0.458 35 L N 2.027 123.206 121.223 -0.073 0.000 2.675 35 L HA -0.184 4.137 4.340 -0.033 0.000 0.239 35 L C 0.837 177.690 176.870 -0.028 0.000 1.151 35 L CA 0.292 55.104 54.840 -0.047 0.000 0.905 35 L CB -0.731 41.297 42.059 -0.052 0.000 1.057 35 L HN 0.335 8.503 8.230 -0.115 -0.007 0.435 36 E N -3.442 116.747 120.200 -0.018 0.000 2.463 36 E HA -0.290 4.230 4.350 0.018 -0.160 0.201 36 E C 0.676 177.283 176.600 0.012 0.000 1.045 36 E CA 1.525 57.933 56.400 0.013 0.000 0.872 36 E CB -0.937 28.787 29.700 0.039 0.000 0.797 36 E HN -0.047 8.188 8.360 -0.028 0.108 0.538 37 E N -2.681 117.521 120.200 0.003 0.000 2.482 37 E HA -0.083 4.271 4.350 0.007 0.000 0.200 37 E C -0.294 176.308 176.600 0.003 0.000 1.147 37 E CA 0.155 56.557 56.400 0.003 0.000 0.912 37 E CB -0.900 28.799 29.700 -0.001 0.000 0.938 37 E HN -0.574 7.689 8.360 -0.005 0.094 0.519 38 D N 0.071 120.474 120.400 0.004 0.000 2.533 38 D HA -0.261 4.515 4.640 0.001 -0.135 0.236 38 D C -0.536 175.766 176.300 0.005 0.000 1.137 38 D CA 0.517 54.520 54.000 0.004 0.000 0.867 38 D CB 0.534 41.337 40.800 0.006 0.000 1.170 38 D HN -0.729 7.500 8.370 0.006 0.145 0.474 39 R N 5.412 125.914 120.500 0.003 0.000 2.538 39 R HA -0.202 4.140 4.340 0.003 0.000 0.282 39 R C 1.340 177.642 176.300 0.004 0.000 1.009 39 R CA 1.063 57.164 56.100 0.003 0.000 1.063 39 R CB 0.090 30.391 30.300 0.002 0.000 0.945 39 R HN -0.427 8.082 8.270 0.002 -0.238 0.414 40 E N 3.915 124.117 120.200 0.004 0.000 2.265 40 E HA -0.367 3.986 4.350 0.005 0.000 0.196 40 E C 0.996 177.598 176.600 0.003 0.000 0.996 40 E CA 3.092 59.494 56.400 0.004 0.000 0.832 40 E CB -0.147 29.556 29.700 0.005 0.000 0.756 40 E HN 0.551 8.914 8.360 0.004 0.000 0.491 41 A N -0.294 122.528 122.820 0.003 0.000 1.825 41 A HA -0.170 4.152 4.320 0.002 0.000 0.214 41 A C 1.771 179.356 177.584 0.002 0.000 1.206 41 A CA 2.882 54.920 52.037 0.002 0.000 0.609 41 A CB -0.636 18.365 19.000 0.002 0.000 0.851 41 A HN -0.237 7.867 8.150 0.003 0.047 0.445 42 I N -5.581 114.990 120.570 0.002 0.000 3.749 42 I HA -0.079 4.092 4.170 0.002 0.000 0.314 42 I C 0.301 176.420 176.117 0.002 0.000 1.267 42 I CA -0.939 60.362 61.300 0.002 0.000 1.169 42 I CB -2.155 35.846 38.000 0.002 0.000 1.009 42 I HN -0.192 8.019 8.210 0.002 0.000 0.444 43 R N 0.977 121.478 120.500 0.003 0.000 2.148 43 R HA -0.209 4.341 4.340 0.003 -0.208 0.227 43 R C 1.444 177.745 176.300 0.002 0.000 1.103 43 R CA 2.748 58.850 56.100 0.003 0.000 0.983 43 R CB -1.342 28.961 30.300 0.005 0.000 0.874 43 R HN -0.197 7.988 8.270 0.003 0.086 0.451 44 Q N -0.746 119.055 119.800 0.002 0.000 2.061 44 Q HA -0.352 4.156 4.340 0.000 -0.168 0.204 44 Q C 2.454 178.454 176.000 0.000 0.000 0.984 44 Q CA 3.189 58.993 55.803 0.001 0.000 0.846 44 Q CB -0.394 28.344 28.738 0.001 0.000 0.902 44 Q HN -0.135 8.113 8.270 0.002 0.023 0.421 45 E N -2.494 117.706 120.200 0.001 0.000 2.072 45 E HA -0.351 3.999 4.350 0.000 0.000 0.191 45 E C 2.297 178.898 176.600 0.000 0.000 0.985 45 E CA 2.608 59.008 56.400 0.001 0.000 0.801 45 E CB -0.377 29.324 29.700 0.001 0.000 0.750 45 E HN -0.629 7.732 8.360 0.001 -0.000 0.452 46 R N -0.053 120.447 120.500 0.001 0.000 2.105 46 R HA -0.263 4.135 4.340 0.001 -0.057 0.239 46 R C 2.923 179.223 176.300 -0.001 0.000 1.135 46 R CA 2.205 58.306 56.100 0.001 0.000 0.967 46 R CB -0.805 29.497 30.300 0.003 0.000 0.861 46 R HN -0.407 7.713 8.270 0.001 0.150 0.442 47 E N -0.790 119.409 120.200 -0.001 0.000 2.118 47 E HA -0.351 3.997 4.350 -0.004 0.000 0.195 47 E C 2.204 178.800 176.600 -0.007 0.000 0.992 47 E CA 2.779 59.176 56.400 -0.004 0.000 0.804 47 E CB -0.640 29.057 29.700 -0.004 0.000 0.741 47 E HN 0.492 8.641 8.360 -0.000 0.210 0.458 48 Q N -0.467 119.330 119.800 -0.005 0.000 2.181 48 Q HA -0.299 4.037 4.340 -0.007 0.000 0.205 48 Q C 2.442 178.438 176.000 -0.007 0.000 0.980 48 Q CA 2.830 58.630 55.803 -0.005 0.000 0.862 48 Q CB -0.392 28.345 28.738 -0.003 0.000 0.905 48 Q HN -0.257 7.884 8.270 -0.003 0.127 0.429 49 Q N -0.720 119.077 119.800 -0.006 0.000 2.135 49 Q HA -0.354 3.982 4.340 -0.005 0.000 0.204 49 Q C 2.314 178.305 176.000 -0.015 0.000 0.981 49 Q CA 2.775 58.574 55.803 -0.007 0.000 0.856 49 Q CB -0.382 28.353 28.738 -0.005 0.000 0.902 49 Q HN 0.071 8.175 8.270 -0.004 0.164 0.425 50 A N -0.602 122.208 122.820 -0.017 0.000 1.948 50 A HA -0.255 4.230 4.320 -0.034 -0.186 0.220 50 A C 1.761 179.326 177.584 -0.031 0.000 1.177 50 A CA 2.704 54.724 52.037 -0.028 0.000 0.636 50 A CB -0.962 18.022 19.000 -0.027 0.000 0.815 50 A HN 0.242 8.238 8.150 -0.013 0.147 0.449 51 A N -1.341 121.466 122.820 -0.021 0.000 1.978 51 A HA -0.270 4.037 4.320 -0.022 0.000 0.220 51 A C 2.120 179.693 177.584 -0.018 0.000 1.170 51 A CA 2.603 54.629 52.037 -0.019 0.000 0.636 51 A CB -0.842 18.151 19.000 -0.012 0.000 0.810 51 A HN -0.063 7.941 8.150 -0.016 0.136 0.448 52 I N -1.590 118.970 120.570 -0.015 0.000 2.315 52 I HA -0.668 3.502 4.170 0.001 0.000 0.251 52 I C 1.659 177.762 176.117 -0.022 0.000 1.125 52 I CA 3.437 64.731 61.300 -0.010 0.000 1.392 52 I CB -0.546 37.449 38.000 -0.009 0.000 1.065 52 I HN 0.111 8.161 8.210 -0.015 0.152 0.424 53 Q N -1.087 118.686 119.800 -0.044 0.000 2.112 53 Q HA -0.424 3.861 4.340 -0.092 0.000 0.206 53 Q C 2.560 178.529 176.000 -0.051 0.000 0.987 53 Q CA 3.276 59.037 55.803 -0.070 0.000 0.858 53 Q CB -0.305 28.382 28.738 -0.085 0.000 0.905 53 Q HN -0.072 8.027 8.270 -0.043 0.145 0.420 54 L N -1.744 119.458 121.223 -0.035 0.000 2.046 54 L HA -0.347 3.975 4.340 -0.031 0.000 0.208 54 L C 2.263 179.125 176.870 -0.014 0.000 1.077 54 L CA 3.707 58.532 54.840 -0.025 0.000 0.747 54 L CB -1.010 41.037 42.059 -0.020 0.000 0.896 54 L HN 0.164 8.245 8.230 -0.033 0.128 0.432 55 E N -2.000 118.198 120.200 -0.003 0.000 2.077 55 E HA -0.296 4.061 4.350 0.011 0.000 0.193 55 E C 3.172 179.788 176.600 0.028 0.000 0.989 55 E CA 3.018 59.426 56.400 0.015 0.000 0.800 55 E CB -0.666 29.050 29.700 0.027 0.000 0.746 55 E HN -0.770 7.474 8.360 -0.007 0.112 0.452 56 R N -1.707 118.806 120.500 0.022 0.000 2.120 56 R HA -0.230 4.176 4.340 0.110 0.000 0.234 56 R C 2.528 178.829 176.300 0.002 0.000 1.123 56 R CA 1.963 58.083 56.100 0.033 0.000 0.975 56 R CB -0.668 29.610 30.300 -0.038 0.000 0.866 56 R HN 0.552 8.621 8.270 0.001 0.201 0.446 57 A N -1.691 121.117 122.820 -0.021 0.000 1.978 57 A HA -0.252 4.048 4.320 -0.034 0.000 0.220 57 A C 0.352 177.930 177.584 -0.010 0.000 1.170 57 A CA 2.604 54.627 52.037 -0.024 0.000 0.636 57 A CB -0.834 18.149 19.000 -0.028 0.000 0.810 57 A HN 0.122 8.139 8.150 -0.026 0.118 0.448 58 K N -2.387 118.012 120.400 -0.002 0.000 2.442 58 K HA -0.230 4.088 4.320 -0.004 0.000 0.198 58 K C 0.447 177.047 176.600 0.000 0.000 1.044 58 K CA 0.618 56.905 56.287 -0.001 0.000 0.948 58 K CB -0.016 32.485 32.500 0.001 0.000 0.762 58 K HN -0.605 7.506 8.250 0.001 0.141 0.472 59 S N 0.718 116.422 115.700 0.007 0.000 2.533 59 S HA -0.101 4.368 4.470 -0.002 0.000 0.282 59 S C -0.395 174.210 174.600 0.008 0.000 1.304 59 S CA 1.283 59.489 58.200 0.010 0.000 1.063 59 S CB 0.357 63.580 63.200 0.038 0.000 0.881 59 S HN -0.225 7.895 8.310 0.012 0.197 0.493 60 K N 5.435 125.838 120.400 0.005 0.000 2.559 60 K HA 0.437 4.761 4.320 0.006 0.000 0.236 60 K C -1.315 175.294 176.600 0.014 0.000 1.185 60 K CA -2.986 53.305 56.287 0.007 0.000 1.157 60 K CB -1.420 31.081 32.500 0.002 0.000 1.782 60 K HN 0.167 8.418 8.250 0.001 0.000 0.419 61 P HA 0.000 4.442 4.420 0.036 0.000 0.216 61 P CA 0.000 63.119 63.100 0.032 0.000 0.800 61 P CB 0.000 31.725 31.700 0.042 0.000 0.726