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 2v89_1_A DATA FIRST_RESID 1410 DATA SEQUENCE SPEFGYWITC CPTCDVDINT WVPFYSTELN KPAMIYCSHG DGHWVHAQCM DATA SEQUENCE DLEERTLIHL SEGSNKYYCN EHVQIARA 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 1410 S HA 0.000 4.530 4.470 0.100 0.000 0.000 1410 S C 0.000 174.689 174.600 0.148 0.000 0.000 1410 S CA 0.000 58.280 58.200 0.133 0.000 0.000 1410 S CB 0.000 63.269 63.200 0.115 0.000 0.000 1411 P HA -0.197 4.249 4.420 0.043 0.000 0.219 1411 P C 0.345 177.701 177.300 0.095 0.000 1.158 1411 P CA 2.992 66.136 63.100 0.075 0.000 0.895 1411 P CB -0.264 31.473 31.700 0.062 0.000 0.792 1412 E N -3.763 116.539 120.200 0.170 0.000 4.261 1412 E HA -0.418 4.055 4.350 0.299 0.056 0.218 1412 E C 0.258 177.049 176.600 0.318 0.000 1.503 1412 E CA 1.725 58.279 56.400 0.257 0.000 2.270 1412 E CB -0.652 29.200 29.700 0.253 0.000 1.801 1412 E HN -0.082 8.377 8.360 0.166 0.000 0.407 1413 F N -1.489 118.557 119.950 0.160 0.000 2.544 1413 F HA -0.603 4.215 4.527 0.163 -0.193 0.723 1413 F C 2.279 178.114 175.800 0.058 0.000 0.486 1413 F CA 1.903 59.973 58.000 0.118 0.000 0.738 1413 F CB -0.692 38.349 39.000 0.069 0.000 1.608 1413 F HN 1.083 9.577 8.300 0.394 0.042 0.272 1414 G N -0.836 108.098 108.800 0.224 0.000 2.556 1414 G HA2 -0.350 3.456 3.960 -0.258 0.000 0.220 1414 G HA3 -0.350 3.588 3.960 -0.036 0.000 0.220 1414 G C -0.019 174.736 174.900 -0.243 0.000 1.156 1414 G CA 1.968 47.016 45.100 -0.087 0.000 0.766 1414 G HN 0.225 8.446 8.290 0.186 0.181 0.583 1415 Y N -1.998 118.159 120.300 -0.237 0.000 2.206 1415 Y HA -0.097 4.222 4.550 -0.384 0.000 0.292 1415 Y C 1.491 177.155 175.900 -0.394 0.000 1.123 1415 Y CA 1.910 59.712 58.100 -0.498 0.000 1.142 1415 Y CB 0.734 38.598 38.460 -0.993 0.000 1.006 1415 Y HN -0.308 7.910 8.280 -0.025 0.047 0.518 1416 W N -2.926 118.517 121.300 0.239 0.000 1.738 1416 W HA 0.132 4.882 4.660 0.149 0.000 0.399 1416 W C -1.268 175.330 176.519 0.132 0.000 0.744 1416 W CA -0.582 56.847 57.345 0.139 0.000 1.695 1416 W CB -1.722 27.762 29.460 0.041 0.000 1.820 1416 W HN -0.075 8.141 8.180 0.060 0.000 0.262 1417 I N -5.192 115.586 120.570 0.348 0.000 3.002 1417 I HA 0.462 4.784 4.170 0.254 0.000 0.310 1417 I C -1.391 174.905 176.117 0.298 0.000 1.087 1417 I CA -2.420 59.053 61.300 0.289 0.000 1.017 1417 I CB 3.254 41.408 38.000 0.257 0.000 1.226 1417 I HN -0.684 7.683 8.210 0.367 0.063 0.443 1418 T N 2.657 117.348 114.554 0.228 0.000 2.739 1418 T HA 0.063 4.559 4.350 0.242 0.000 0.298 1418 T C -0.011 174.796 174.700 0.179 0.000 0.929 1418 T CA 0.825 63.048 62.100 0.206 0.000 1.014 1418 T CB -0.907 68.051 68.868 0.150 0.000 0.914 1418 T HN -0.199 8.165 8.240 0.208 0.000 0.509 1419 C N 3.542 122.948 119.300 0.178 0.000 2.563 1419 C HA 0.088 4.610 4.460 0.103 0.000 0.268 1419 C C -1.030 174.044 174.990 0.141 0.000 1.365 1419 C CA -0.549 58.529 59.018 0.100 0.000 1.754 1419 C CB 0.822 28.505 27.740 -0.096 0.000 1.932 1419 C HN 0.018 8.395 8.230 0.244 0.000 0.536 1420 C N -3.571 115.805 119.300 0.127 0.000 3.306 1420 C HA 0.395 4.898 4.460 0.072 0.000 0.335 1420 C C -1.996 173.037 174.990 0.071 0.000 1.382 1420 C CA -3.006 56.065 59.018 0.088 0.000 1.254 1420 C CB 0.609 28.396 27.740 0.079 0.000 1.555 1420 C HN -0.820 7.450 8.230 0.138 0.043 0.463 1421 P HA -0.093 4.352 4.420 0.042 0.000 0.225 1421 P C -0.679 176.646 177.300 0.043 0.000 1.148 1421 P CA 2.349 65.471 63.100 0.036 0.000 0.779 1421 P CB -0.196 31.512 31.700 0.013 0.000 0.780 1422 T N -4.339 110.244 114.554 0.048 0.000 3.134 1422 T HA -0.002 4.375 4.350 0.044 0.000 0.260 1422 T C 0.151 174.896 174.700 0.074 0.000 1.027 1422 T CA -1.401 60.729 62.100 0.051 0.000 0.913 1422 T CB 0.060 68.951 68.868 0.037 0.000 1.046 1422 T HN -0.400 7.831 8.240 0.048 0.037 0.553 1423 C N 3.823 123.185 119.300 0.104 0.000 2.590 1423 C HA -0.271 4.288 4.460 0.166 0.000 0.411 1423 C C 0.374 175.438 174.990 0.125 0.000 1.420 1423 C CA 1.185 60.295 59.018 0.153 0.000 1.643 1423 C CB 0.099 27.965 27.740 0.210 0.000 2.528 1423 C HN -0.286 7.939 8.230 0.101 0.066 0.606 1424 D N 6.688 127.156 120.400 0.114 0.000 2.398 1424 D HA 0.169 4.856 4.640 0.079 0.000 0.210 1424 D C -0.680 175.683 176.300 0.105 0.000 1.094 1424 D CA 0.052 54.103 54.000 0.086 0.000 0.839 1424 D CB 0.615 41.446 40.800 0.052 0.000 0.963 1424 D HN 0.523 8.967 8.370 0.123 0.000 0.506 1425 V N 1.888 121.869 119.914 0.111 0.000 2.461 1425 V HA -0.073 4.162 4.120 0.190 0.000 0.275 1425 V C -1.249 174.968 176.094 0.204 0.000 1.047 1425 V CA 0.233 62.603 62.300 0.117 0.000 0.955 1425 V CB -0.073 31.594 31.823 -0.260 0.000 0.988 1425 V HN -0.779 7.427 8.190 0.125 0.060 0.471 1426 D N 5.154 125.702 120.400 0.248 0.000 2.879 1426 D HA 0.113 4.869 4.640 0.193 0.000 0.236 1426 D C -0.311 176.031 176.300 0.069 0.000 1.171 1426 D CA -1.200 52.901 54.000 0.169 0.000 0.868 1426 D CB 3.661 44.514 40.800 0.088 0.000 1.598 1426 D HN -0.044 8.494 8.370 0.281 0.000 0.497 1427 I N 4.553 124.961 120.570 -0.270 0.000 2.423 1427 I HA -0.355 3.054 4.170 -1.268 0.000 0.254 1427 I C 0.165 176.075 176.117 -0.344 0.000 1.151 1427 I CA 2.520 63.298 61.300 -0.870 0.000 1.421 1427 I CB 0.320 37.501 38.000 -1.364 0.000 1.079 1427 I HN 0.463 8.559 8.210 -0.190 0.000 0.431 1428 N N -0.898 117.700 118.700 -0.171 0.000 2.457 1428 N HA -0.105 4.567 4.740 -0.114 0.000 0.180 1428 N C 0.720 176.218 175.510 -0.020 0.000 1.050 1428 N CA 2.026 55.020 53.050 -0.092 0.000 0.906 1428 N CB 0.475 38.920 38.487 -0.070 0.000 0.968 1428 N HN 0.159 8.808 8.380 -0.146 -0.356 0.445 1429 T N -5.206 109.369 114.554 0.035 0.000 3.058 1429 T HA 0.101 4.467 4.350 0.027 0.000 0.278 1429 T C -0.500 174.271 174.700 0.118 0.000 0.974 1429 T CA -0.530 61.604 62.100 0.056 0.000 0.893 1429 T CB 0.954 69.847 68.868 0.042 0.000 1.138 1429 T HN -0.564 7.554 8.240 0.048 0.151 0.529 1430 W N 2.648 123.957 121.300 0.015 0.000 2.158 1430 W HA -0.062 4.637 4.660 0.067 0.000 0.339 1430 W C -1.324 175.238 176.519 0.072 0.000 1.294 1430 W CA 1.736 59.131 57.345 0.083 0.000 1.231 1430 W CB 0.784 30.395 29.460 0.251 0.000 1.143 1430 W HN -0.552 7.822 8.180 0.325 0.000 0.571 1431 V N 3.588 122.947 119.914 -0.926 0.000 2.962 1431 V HA 0.340 3.976 4.120 -0.807 0.000 0.313 1431 V C -2.426 172.685 176.094 -1.639 0.000 1.099 1431 V CA -4.231 57.468 62.300 -1.000 0.000 0.971 1431 V CB 1.617 33.177 31.823 -0.437 0.000 1.028 1431 V HN -0.269 7.317 8.190 -1.007 0.000 0.430 1432 P HA -0.006 4.175 4.420 -0.573 -0.104 0.266 1432 P C -2.059 175.088 177.300 -0.254 0.000 1.195 1432 P CA 0.368 63.121 63.100 -0.578 0.000 0.768 1432 P CB 0.378 31.963 31.700 -0.191 0.000 0.838 1433 F N 2.150 121.956 119.950 -0.241 0.000 2.455 1433 F HA 0.196 4.562 4.527 -0.269 0.000 0.278 1433 F C -1.194 174.454 175.800 -0.252 0.000 0.887 1433 F CA 0.107 57.933 58.000 -0.290 0.000 1.104 1433 F CB 3.235 41.988 39.000 -0.411 0.000 0.949 1433 F HN 0.354 9.088 8.300 0.112 -0.367 0.750 1434 Y N -0.941 119.397 120.300 0.064 0.000 2.307 1434 Y HA 0.060 4.596 4.550 -0.202 -0.108 0.324 1434 Y C 2.081 177.965 175.900 -0.026 0.000 1.238 1434 Y CA -0.426 57.656 58.100 -0.031 0.000 1.280 1434 Y CB 0.979 39.522 38.460 0.137 0.000 1.248 1434 Y HN -0.362 8.393 8.280 0.230 -0.337 0.508 1435 S N 1.663 117.435 115.700 0.119 0.000 2.474 1435 S HA -0.170 4.316 4.470 0.025 0.000 0.235 1435 S C 0.626 175.280 174.600 0.090 0.000 0.997 1435 S CA 2.698 60.934 58.200 0.060 0.000 0.949 1435 S CB -0.054 63.163 63.200 0.028 0.000 0.766 1435 S HN 0.612 9.344 8.310 0.133 -0.342 0.517 1436 T N -3.353 111.280 114.554 0.131 0.000 3.081 1436 T HA 0.044 4.441 4.350 0.077 0.000 0.250 1436 T C 0.238 175.020 174.700 0.137 0.000 1.100 1436 T CA -0.042 62.121 62.100 0.105 0.000 1.038 1436 T CB 0.220 69.133 68.868 0.076 0.000 0.962 1436 T HN -0.165 8.127 8.240 0.175 0.052 0.516 1437 E N 2.127 122.454 120.200 0.212 0.000 2.343 1437 E HA 0.003 4.489 4.350 0.227 0.000 0.269 1437 E C -0.918 175.819 176.600 0.229 0.000 1.047 1437 E CA 0.483 57.046 56.400 0.271 0.000 0.874 1437 E CB 1.059 31.043 29.700 0.474 0.000 1.033 1437 E HN -0.742 7.706 8.360 0.233 0.052 0.409 1438 L N 1.411 122.768 121.223 0.224 0.000 3.260 1438 L HA 0.126 4.570 4.340 0.174 0.000 0.171 1438 L C -0.491 176.560 176.870 0.302 0.000 1.315 1438 L CA 0.950 55.904 54.840 0.191 0.000 0.886 1438 L CB 1.317 43.434 42.059 0.097 0.000 1.431 1438 L HN 0.358 8.707 8.230 0.198 0.000 0.583 1439 N N -5.129 113.689 118.700 0.197 0.000 2.197 1439 N HA 0.008 5.039 4.740 0.485 0.000 0.228 1439 N C -1.384 174.067 175.510 -0.099 0.000 1.212 1439 N CA -0.207 52.979 53.050 0.225 0.000 0.883 1439 N CB 0.696 39.266 38.487 0.139 0.000 1.107 1439 N HN -0.020 8.415 8.380 0.091 0.000 0.519 1440 K N -0.987 119.186 120.400 -0.378 0.000 2.464 1440 K HA 0.306 3.976 4.320 -1.083 0.000 0.253 1440 K C -2.634 173.495 176.600 -0.785 0.000 0.933 1440 K CA -3.896 51.862 56.287 -0.882 0.000 0.801 1440 K CB 2.770 34.613 32.500 -1.094 0.000 1.271 1440 K HN -0.584 7.575 8.250 -0.151 0.000 0.430 1441 P HA -0.059 4.606 4.420 0.126 -0.169 0.275 1441 P C -0.909 176.453 177.300 0.104 0.000 1.227 1441 P CA -0.709 62.237 63.100 -0.257 0.000 0.781 1441 P CB 0.719 32.163 31.700 -0.426 0.000 0.906 1442 A N 4.410 127.400 122.820 0.282 0.000 2.462 1442 A HA 0.062 4.482 4.320 0.167 0.000 0.243 1442 A C -1.024 176.685 177.584 0.208 0.000 1.076 1442 A CA 0.808 52.968 52.037 0.206 0.000 0.773 1442 A CB 0.934 19.999 19.000 0.108 0.000 1.010 1442 A HN 0.401 9.188 8.150 0.424 -0.382 0.493 1443 M N 0.726 120.418 119.600 0.153 0.000 2.593 1443 M HA 0.795 5.507 4.480 0.167 -0.132 0.290 1443 M C -1.106 175.338 176.300 0.239 0.000 1.244 1443 M CA -1.118 54.290 55.300 0.180 0.000 0.857 1443 M CB 5.020 37.690 32.600 0.116 0.000 1.738 1443 M HN -0.178 8.191 8.290 0.132 0.000 0.461 1444 I N -0.500 120.183 120.570 0.188 0.000 2.730 1444 I HA 0.448 4.664 4.170 0.077 0.000 0.298 1444 I C -2.454 173.541 176.117 -0.202 0.000 1.089 1444 I CA -1.850 59.438 61.300 -0.021 0.000 1.041 1444 I CB 4.321 42.117 38.000 -0.340 0.000 1.235 1444 I HN 0.498 8.801 8.210 0.155 0.000 0.423 1445 Y N 8.604 128.465 120.300 -0.733 0.000 2.327 1445 Y HA 0.225 4.048 4.550 -1.415 -0.122 0.336 1445 Y C -1.851 173.744 175.900 -0.508 0.000 1.035 1445 Y CA -0.580 56.844 58.100 -1.126 0.000 1.165 1445 Y CB 0.372 37.954 38.460 -1.463 0.000 1.181 1445 Y HN 0.005 8.056 8.280 -0.383 0.000 0.494 1446 C N 8.671 127.351 119.300 -1.033 0.000 2.330 1446 C HA 0.527 4.888 4.460 -0.523 -0.214 0.344 1446 C C 0.436 174.799 174.990 -1.046 0.000 1.273 1446 C CA -2.777 55.785 59.018 -0.760 0.000 1.879 1446 C CB 1.123 28.549 27.740 -0.522 0.000 2.376 1446 C HN 0.495 8.004 8.230 -1.202 0.000 0.534 1447 S N 8.088 123.255 115.700 -0.888 0.000 2.593 1447 S HA -0.028 4.081 4.470 -0.601 0.000 0.217 1447 S C -0.625 173.808 174.600 -0.278 0.000 0.966 1447 S CA 0.785 58.590 58.200 -0.658 0.000 0.914 1447 S CB -0.129 62.677 63.200 -0.657 0.000 0.776 1447 S HN 0.311 8.025 8.310 -0.993 0.000 0.523 1448 H N 3.328 122.277 119.070 -0.201 0.000 2.964 1448 H HA -0.178 4.461 4.556 0.140 0.000 0.328 1448 H C 0.916 176.152 175.328 -0.153 0.000 1.030 1448 H CA 2.024 58.041 56.048 -0.051 0.000 1.445 1448 H CB 0.625 30.223 29.762 -0.274 0.000 1.449 1448 H HN -1.073 7.083 8.280 -0.094 0.068 0.581 1449 G N 7.313 115.701 108.800 -0.688 0.000 2.591 1449 G HA2 -0.437 3.146 3.960 -0.628 0.000 0.298 1449 G HA3 -0.437 3.228 3.960 -0.492 0.000 0.298 1449 G C -0.471 174.292 174.900 -0.228 0.000 1.195 1449 G CA 0.998 45.776 45.100 -0.536 0.000 0.989 1449 G HN 0.433 8.344 8.290 -0.631 0.000 0.551 1450 D N 4.772 125.081 120.400 -0.152 0.000 2.349 1450 D HA 0.017 4.630 4.640 -0.044 0.000 0.224 1450 D C 0.168 176.472 176.300 0.008 0.000 1.029 1450 D CA 0.250 54.218 54.000 -0.053 0.000 0.879 1450 D CB -0.421 40.361 40.800 -0.030 0.000 0.906 1450 D HN 0.125 8.392 8.370 -0.171 0.000 0.528 1451 G N -1.681 107.094 108.800 -0.042 0.000 2.690 1451 G HA2 -0.305 3.636 3.960 -0.031 0.000 0.686 1451 G HA3 -0.305 3.707 3.960 -0.298 -0.232 0.686 1451 G C -2.171 172.755 174.900 0.043 0.000 1.277 1451 G CA -0.166 44.863 45.100 -0.118 0.000 0.799 1451 G HN -0.410 7.753 8.290 -0.090 0.073 0.613 1452 H N -4.566 114.282 119.070 -0.370 0.000 2.987 1452 H HA 0.369 4.962 4.556 0.061 0.000 0.316 1452 H C -2.072 173.109 175.328 -0.245 0.000 1.380 1452 H CA -1.778 54.203 56.048 -0.111 0.000 1.160 1452 H CB 3.003 32.770 29.762 0.007 0.000 1.865 1452 H HN -0.158 7.753 8.280 -0.615 0.000 0.521 1453 W N 0.611 121.826 121.300 -0.141 0.000 2.520 1453 W HA 0.459 5.135 4.660 -0.222 -0.149 0.323 1453 W C -1.228 175.124 176.519 -0.278 0.000 1.062 1453 W CA -1.492 55.728 57.345 -0.207 0.000 1.215 1453 W CB 2.517 31.891 29.460 -0.143 0.000 1.340 1453 W HN -0.092 8.283 8.180 0.325 0.000 0.516 1454 V N -5.525 114.354 119.914 -0.058 0.000 2.914 1454 V HA 0.545 4.574 4.120 -0.151 0.000 0.314 1454 V C -1.590 174.469 176.094 -0.058 0.000 1.084 1454 V CA -3.130 59.113 62.300 -0.094 0.000 0.963 1454 V CB 3.391 35.195 31.823 -0.032 0.000 1.025 1454 V HN 0.465 8.633 8.190 -0.036 0.000 0.432 1455 H N 3.719 122.854 119.070 0.108 0.000 2.886 1455 H HA 0.053 4.812 4.556 0.111 -0.136 0.329 1455 H C 1.024 176.432 175.328 0.133 0.000 1.044 1455 H CA 0.842 56.961 56.048 0.119 0.000 1.456 1455 H CB -0.197 29.642 29.762 0.128 0.000 1.464 1455 H HN -0.346 7.774 8.280 -0.266 0.000 0.573 1456 A N 5.812 128.791 122.820 0.266 0.000 1.940 1456 A HA -0.395 3.992 4.320 0.111 0.000 0.219 1456 A C 1.432 179.207 177.584 0.317 0.000 1.176 1456 A CA 3.658 55.819 52.037 0.207 0.000 0.631 1456 A CB -0.120 18.920 19.000 0.067 0.000 0.814 1456 A HN 0.280 8.596 8.150 0.277 0.000 0.446 1457 Q N -2.354 117.674 119.800 0.380 0.000 2.167 1457 Q HA -0.226 4.205 4.340 0.151 0.000 0.202 1457 Q C 2.435 178.493 176.000 0.097 0.000 0.970 1457 Q CA 2.845 58.744 55.803 0.161 0.000 0.855 1457 Q CB -0.189 28.525 28.738 -0.039 0.000 0.911 1457 Q HN 0.432 8.951 8.270 0.445 0.019 0.438 1458 C N -2.857 116.545 119.300 0.169 0.000 2.432 1458 C HA -0.144 4.377 4.460 0.103 0.000 0.282 1458 C C 0.963 176.026 174.990 0.121 0.000 1.388 1458 C CA 1.910 61.015 59.018 0.145 0.000 1.777 1458 C CB -1.264 26.607 27.740 0.219 0.000 1.882 1458 C HN -0.528 7.826 8.230 0.240 0.020 0.520 1459 M N -4.958 114.728 119.600 0.142 0.000 2.561 1459 M HA 0.152 4.820 4.480 0.125 -0.112 0.238 1459 M C -0.649 175.728 176.300 0.128 0.000 1.131 1459 M CA -1.390 53.995 55.300 0.142 0.000 1.046 1459 M CB -0.516 32.196 32.600 0.187 0.000 1.532 1459 M HN -0.762 7.491 8.290 0.165 0.136 0.497 1460 D N -4.362 116.104 120.400 0.110 0.000 2.870 1460 D HA -0.398 4.279 4.640 0.062 0.000 0.228 1460 D C -1.126 175.262 176.300 0.147 0.000 1.147 1460 D CA 1.411 55.468 54.000 0.094 0.000 0.757 1460 D CB -2.499 38.343 40.800 0.070 0.000 1.091 1460 D HN -0.313 7.920 8.370 0.104 0.200 0.429 1461 L N -0.149 121.195 121.223 0.202 0.000 2.319 1461 L HA -0.026 4.419 4.340 0.174 0.000 0.280 1461 L C 0.171 177.240 176.870 0.332 0.000 1.099 1461 L CA 0.201 55.172 54.840 0.218 0.000 0.828 1461 L CB 0.075 42.226 42.059 0.152 0.000 1.150 1461 L HN -0.638 7.697 8.230 0.213 0.022 0.442 1462 E N 5.564 125.921 120.200 0.262 0.000 2.418 1462 E HA -0.234 4.323 4.350 0.346 0.000 0.261 1462 E C 0.560 177.355 176.600 0.326 0.000 1.070 1462 E CA -0.147 56.427 56.400 0.290 0.000 0.931 1462 E CB 0.620 30.422 29.700 0.169 0.000 0.954 1462 E HN 0.528 9.007 8.360 0.197 0.000 0.439 1463 E N 4.682 125.104 120.200 0.370 0.000 2.070 1463 E HA -0.424 4.124 4.350 0.330 0.000 0.197 1463 E C 1.515 178.191 176.600 0.128 0.000 1.004 1463 E CA 4.367 60.944 56.400 0.295 0.000 0.805 1463 E CB 0.001 29.855 29.700 0.257 0.000 0.744 1463 E HN 0.555 9.116 8.360 0.334 0.000 0.451 1464 R N -3.608 116.956 120.500 0.106 0.000 2.105 1464 R HA -0.269 4.113 4.340 0.069 0.000 0.239 1464 R C 2.126 178.477 176.300 0.085 0.000 1.135 1464 R CA 3.064 59.209 56.100 0.075 0.000 0.967 1464 R CB -1.155 29.174 30.300 0.049 0.000 0.861 1464 R HN 0.334 8.671 8.270 0.112 0.000 0.442 1465 T N 2.631 117.238 114.554 0.089 0.000 2.737 1465 T HA -0.199 4.213 4.350 0.103 0.000 0.265 1465 T C 1.510 176.255 174.700 0.075 0.000 1.038 1465 T CA 4.416 66.573 62.100 0.095 0.000 1.144 1465 T CB -0.227 68.698 68.868 0.095 0.000 0.866 1465 T HN -0.793 7.489 8.240 0.100 0.018 0.434 1466 L N 2.362 123.596 121.223 0.018 0.000 2.012 1466 L HA -0.299 3.974 4.340 -0.111 0.000 0.210 1466 L C 1.684 178.516 176.870 -0.064 0.000 1.073 1466 L CA 3.400 58.187 54.840 -0.088 0.000 0.748 1466 L CB -0.354 41.562 42.059 -0.238 0.000 0.891 1466 L HN -0.196 8.062 8.230 0.046 0.000 0.431 1467 I N -2.505 118.053 120.570 -0.020 0.000 2.226 1467 I HA -0.370 3.781 4.170 -0.031 0.000 0.245 1467 I C 2.948 179.083 176.117 0.031 0.000 1.100 1467 I CA 1.762 63.062 61.300 -0.001 0.000 1.374 1467 I CB -1.926 36.088 38.000 0.023 0.000 1.057 1467 I HN -0.102 8.104 8.210 -0.006 0.000 0.413 1468 H N 1.816 120.878 119.070 -0.015 0.000 2.321 1468 H HA -0.245 4.311 4.556 0.000 0.000 0.300 1468 H C 2.264 177.587 175.328 -0.009 0.000 1.087 1468 H CA 3.740 59.787 56.048 -0.003 0.000 1.319 1468 H CB 0.164 29.932 29.762 0.011 0.000 1.379 1468 H HN -0.431 7.955 8.280 0.177 0.000 0.501 1469 L N -3.094 118.125 121.223 -0.008 0.000 2.012 1469 L HA -0.411 3.891 4.340 -0.063 0.000 0.210 1469 L C 2.764 179.574 176.870 -0.100 0.000 1.073 1469 L CA 3.123 57.923 54.840 -0.065 0.000 0.748 1469 L CB -0.127 41.885 42.059 -0.079 0.000 0.891 1469 L HN -0.049 8.223 8.230 0.070 0.000 0.431 1470 S N -0.620 115.028 115.700 -0.086 0.000 2.402 1470 S HA -0.241 4.192 4.470 -0.060 0.000 0.229 1470 S C 1.335 175.893 174.600 -0.070 0.000 1.021 1470 S CA 2.957 61.117 58.200 -0.067 0.000 0.974 1470 S CB -0.182 62.987 63.200 -0.051 0.000 0.800 1470 S HN -0.260 8.005 8.310 -0.076 0.000 0.484 1471 E N 0.166 120.307 120.200 -0.098 0.000 2.442 1471 E HA 0.039 4.351 4.350 -0.064 0.000 0.195 1471 E C 0.252 176.779 176.600 -0.121 0.000 1.030 1471 E CA 0.115 56.458 56.400 -0.095 0.000 0.869 1471 E CB 0.750 30.395 29.700 -0.091 0.000 0.857 1471 E HN -0.577 7.683 8.360 -0.116 0.031 0.505 1472 G N -0.574 108.129 108.800 -0.162 0.000 2.511 1472 G HA2 0.090 3.935 3.960 -0.192 0.000 0.316 1472 G HA3 0.090 3.970 3.960 -0.134 0.000 0.316 1472 G C -0.622 174.231 174.900 -0.078 0.000 1.210 1472 G CA -0.901 44.111 45.100 -0.147 0.000 0.969 1472 G HN -0.761 7.368 8.290 -0.173 0.056 0.492 1473 S N -1.587 114.080 115.700 -0.054 0.000 2.540 1473 S HA 0.026 4.477 4.470 -0.031 0.000 0.218 1473 S C 0.323 174.916 174.600 -0.012 0.000 0.977 1473 S CA 0.097 58.280 58.200 -0.029 0.000 0.918 1473 S CB 0.146 63.335 63.200 -0.019 0.000 0.806 1473 S HN -0.027 8.249 8.310 -0.056 0.000 0.496 1474 N N 2.018 120.715 118.700 -0.005 0.000 2.479 1474 N HA -0.029 4.731 4.740 0.032 0.000 0.257 1474 N C -0.651 174.878 175.510 0.031 0.000 1.232 1474 N CA 0.178 53.245 53.050 0.028 0.000 0.920 1474 N CB 0.749 39.267 38.487 0.052 0.000 1.105 1474 N HN -0.317 7.997 8.380 -0.020 0.053 0.444 1475 K N 1.181 121.601 120.400 0.033 0.000 2.230 1475 K HA -0.107 4.204 4.320 -0.015 0.000 0.253 1475 K C -1.295 175.325 176.600 0.033 0.000 1.008 1475 K CA 0.627 56.909 56.287 -0.007 0.000 0.910 1475 K CB 0.598 33.061 32.500 -0.061 0.000 0.994 1475 K HN 0.229 8.504 8.250 0.041 0.000 0.495 1476 Y N 1.856 122.010 120.300 -0.244 0.000 2.462 1476 Y HA 0.217 4.729 4.550 -0.062 0.000 0.346 1476 Y C -2.355 173.269 175.900 -0.460 0.000 0.976 1476 Y CA -1.085 56.891 58.100 -0.208 0.000 1.044 1476 Y CB 3.464 41.824 38.460 -0.167 0.000 1.230 1476 Y HN 0.361 8.565 8.280 -0.127 0.000 0.455 1477 Y N 4.720 124.576 120.300 -0.741 0.000 2.341 1477 Y HA 0.208 4.504 4.550 -0.424 0.000 0.338 1477 Y C -0.105 175.199 175.900 -0.994 0.000 0.965 1477 Y CA -1.495 56.237 58.100 -0.613 0.000 1.108 1477 Y CB 1.997 40.294 38.460 -0.271 0.000 1.180 1477 Y HN -0.077 7.859 8.280 -0.573 0.000 0.458 1478 C N 1.336 120.361 119.300 -0.457 0.000 2.633 1478 C HA 0.087 4.336 4.460 -0.351 0.000 0.345 1478 C C 1.004 175.913 174.990 -0.136 0.000 1.384 1478 C CA -2.709 56.160 59.018 -0.249 0.000 2.418 1478 C CB 2.737 30.484 27.740 0.013 0.000 2.425 1478 C HN 0.020 8.122 8.230 -0.212 0.000 0.705 1479 N N 1.036 119.708 118.700 -0.048 0.000 2.289 1479 N HA -0.272 4.441 4.740 -0.045 0.000 0.184 1479 N C 1.582 177.025 175.510 -0.111 0.000 1.016 1479 N CA 2.725 55.745 53.050 -0.050 0.000 0.872 1479 N CB 0.082 38.570 38.487 0.002 0.000 0.973 1479 N HN 0.230 8.621 8.380 0.018 0.000 0.433 1480 E N -2.368 117.705 120.200 -0.212 0.000 2.216 1480 E HA -0.133 4.073 4.350 -0.240 0.000 0.192 1480 E C 0.987 177.347 176.600 -0.399 0.000 0.988 1480 E CA 1.770 57.952 56.400 -0.363 0.000 0.834 1480 E CB 0.468 29.789 29.700 -0.632 0.000 0.772 1480 E HN -0.183 8.028 8.360 -0.205 0.026 0.479 1481 H N -2.734 116.253 119.070 -0.138 0.000 3.058 1481 H HA 0.104 4.468 4.556 -0.320 0.000 0.258 1481 H C 2.008 177.253 175.328 -0.139 0.000 1.015 1481 H CA 0.264 56.171 56.048 -0.235 0.000 1.210 1481 H CB 2.044 31.608 29.762 -0.330 0.000 1.481 1481 H HN -0.576 7.437 8.280 -0.197 0.149 0.492 1482 V N 1.083 120.991 119.914 -0.009 0.000 2.594 1482 V HA -0.385 3.665 4.120 -0.117 0.000 0.253 1482 V C 0.129 176.158 176.094 -0.108 0.000 1.069 1482 V CA 2.515 64.769 62.300 -0.076 0.000 1.082 1482 V CB -0.060 31.721 31.823 -0.071 0.000 0.680 1482 V HN -0.503 7.667 8.190 -0.034 0.000 0.469 1483 Q N -3.345 116.411 119.800 -0.074 0.000 2.403 1483 Q HA -0.097 4.199 4.340 -0.073 0.000 0.203 1483 Q C 0.149 176.113 176.000 -0.061 0.000 0.932 1483 Q CA -0.265 55.498 55.803 -0.067 0.000 0.945 1483 Q CB -0.132 28.577 28.738 -0.049 0.000 1.045 1483 Q HN 0.005 8.208 8.270 -0.065 0.028 0.511 1484 I N 1.413 121.947 120.570 -0.060 0.000 2.371 1484 I HA -0.116 4.039 4.170 -0.026 0.000 0.290 1484 I C -1.167 174.915 176.117 -0.058 0.000 1.028 1484 I CA -0.255 61.025 61.300 -0.033 0.000 1.345 1484 I CB 0.369 38.378 38.000 0.015 0.000 1.407 1484 I HN -0.787 7.318 8.210 -0.065 0.066 0.501 1485 A N 7.920 130.712 122.820 -0.047 0.000 2.540 1485 A HA -0.118 4.156 4.320 -0.076 0.000 0.239 1485 A C -0.255 177.292 177.584 -0.062 0.000 1.061 1485 A CA 0.740 52.742 52.037 -0.059 0.000 0.758 1485 A CB 0.347 19.323 19.000 -0.039 0.000 0.991 1485 A HN 0.349 8.479 8.150 -0.034 0.000 0.502 1486 R N 1.538 121.986 120.500 -0.088 0.000 2.275 1486 R HA 0.164 4.463 4.340 -0.067 0.000 0.326 1486 R C -0.576 175.691 176.300 -0.056 0.000 0.973 1486 R CA -0.625 55.426 56.100 -0.083 0.000 0.854 1486 R CB 0.800 31.019 30.300 -0.134 0.000 1.156 1486 R HN 0.443 8.655 8.270 -0.096 0.000 0.487 1487 A N 0.000 122.795 122.820 -0.042 0.000 2.254 1487 A HA 0.000 4.302 4.320 -0.029 0.000 0.244 1487 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1487 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 1487 A HN 0.000 8.125 8.150 -0.041 0.000 0.486