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 1lg4_1_A DATA FIRST_RESID 52 DATA SEQUENCE AENRPGAFIK QGRKLDIDFG AEGNRYYEAN YWQFPDGIHY NGcSEANVTK DATA SEQUENCE EAFVTGcINA TQAANQGEFQ KPDNKLHQQV LWRLVQELcS LKHcEFWLE 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 52 A HA 0.000 4.307 4.320 -0.022 0.000 0.244 52 A C 0.000 177.549 177.584 -0.059 0.000 1.274 52 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 52 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 53 E N -0.555 119.599 120.200 -0.077 0.000 2.418 53 E HA -0.171 4.060 4.350 -0.199 0.000 0.197 53 E C 0.352 176.738 176.600 -0.357 0.000 1.026 53 E CA 1.337 57.610 56.400 -0.212 0.000 0.862 53 E CB -0.621 29.018 29.700 -0.102 0.000 0.799 53 E HN 0.727 9.068 8.360 -0.033 0.000 0.518 54 N N -1.193 117.411 118.700 -0.159 0.000 2.441 54 N HA -0.104 4.556 4.740 -0.132 0.000 0.225 54 N C -0.696 174.776 175.510 -0.064 0.000 1.208 54 N CA -0.366 52.625 53.050 -0.099 0.000 0.847 54 N CB -0.780 37.693 38.487 -0.024 0.000 1.121 54 N HN 0.260 8.556 8.380 -0.089 0.030 0.479 55 R N 0.072 120.517 120.500 -0.092 0.000 2.637 55 R HA 0.108 4.444 4.340 -0.007 0.000 0.269 55 R C -0.908 175.404 176.300 0.021 0.000 1.089 55 R CA -2.197 53.883 56.100 -0.033 0.000 1.177 55 R CB -0.163 30.108 30.300 -0.047 0.000 1.091 55 R HN -0.408 7.615 8.270 -0.176 0.142 0.540 56 P HA -0.024 4.569 4.420 0.288 0.000 0.263 56 P C -1.467 175.948 177.300 0.192 0.000 1.386 56 P CA -0.147 63.096 63.100 0.237 0.000 0.797 56 P CB -0.388 31.481 31.700 0.282 0.000 1.381 57 G N -4.432 104.427 108.800 0.099 0.000 4.496 57 G HA2 -0.010 4.008 3.960 0.096 0.000 0.211 57 G HA3 -0.010 4.028 3.960 -0.002 -0.078 0.211 57 G C -1.910 173.060 174.900 0.116 0.000 0.831 57 G CA 0.403 45.547 45.100 0.074 0.000 0.815 57 G HN -0.414 7.789 8.290 0.064 0.125 0.528 58 A N 0.989 123.844 122.820 0.059 0.000 2.531 58 A HA 0.003 4.318 4.320 -0.008 0.000 0.236 58 A C -1.657 176.160 177.584 0.389 0.000 1.062 58 A CA 0.305 52.374 52.037 0.055 0.000 0.760 58 A CB 0.888 19.761 19.000 -0.212 0.000 0.995 58 A HN -0.894 7.256 8.150 0.001 0.000 0.501 59 F N 1.292 121.322 119.950 0.132 0.000 2.445 59 F HA 0.033 4.651 4.527 0.153 0.000 0.359 59 F C 0.662 176.594 175.800 0.220 0.000 1.101 59 F CA -1.769 56.319 58.000 0.145 0.000 1.177 59 F CB -0.813 38.217 39.000 0.050 0.000 1.110 59 F HN -0.031 8.419 8.300 0.249 0.000 0.522 60 I N 4.183 124.955 120.570 0.337 0.000 2.226 60 I HA -0.445 3.902 4.170 0.295 0.000 0.245 60 I C -0.060 176.156 176.117 0.165 0.000 1.100 60 I CA 2.804 64.219 61.300 0.191 0.000 1.374 60 I CB 0.347 38.329 38.000 -0.030 0.000 1.057 60 I HN 0.152 8.519 8.210 0.262 0.000 0.413 61 K N -4.652 115.830 120.400 0.137 0.000 3.129 61 K HA -0.312 4.263 4.320 0.127 -0.179 0.273 61 K C -1.076 175.616 176.600 0.152 0.000 1.123 61 K CA 0.731 57.108 56.287 0.150 0.000 0.800 61 K CB -1.978 30.643 32.500 0.202 0.000 1.238 61 K HN 0.095 8.453 8.250 0.102 -0.046 0.492 62 Q N -3.666 116.210 119.800 0.127 0.000 2.368 62 Q HA -0.210 4.197 4.340 0.113 0.000 0.210 62 Q C 0.757 176.848 176.000 0.151 0.000 0.982 62 Q CA 0.984 56.858 55.803 0.119 0.000 0.884 62 Q CB 0.238 29.027 28.738 0.085 0.000 0.933 62 Q HN -0.191 8.110 8.270 0.104 0.031 0.460 63 G N -1.482 107.441 108.800 0.205 0.000 2.970 63 G HA2 -0.301 3.875 3.960 0.361 0.000 0.249 63 G HA3 -0.301 3.808 3.960 0.249 0.000 0.249 63 G C -1.676 173.392 174.900 0.280 0.000 1.113 63 G CA -0.180 45.088 45.100 0.280 0.000 1.119 63 G HN 0.239 8.612 8.290 0.206 0.041 0.552 64 R N -2.252 118.424 120.500 0.294 0.000 2.810 64 R HA 0.330 4.726 4.340 0.092 0.000 0.266 64 R C -1.617 174.730 176.300 0.078 0.000 1.061 64 R CA -2.072 54.117 56.100 0.149 0.000 0.943 64 R CB 2.184 32.532 30.300 0.080 0.000 1.237 64 R HN -0.391 8.082 8.270 0.339 0.000 0.459 65 K N -1.594 118.669 120.400 -0.228 0.000 2.374 65 K HA 0.062 3.855 4.320 -0.878 0.000 0.202 65 K C -0.781 175.649 176.600 -0.283 0.000 1.040 65 K CA -0.529 55.408 56.287 -0.582 0.000 1.085 65 K CB 0.498 32.503 32.500 -0.825 0.000 0.873 65 K HN 0.260 8.383 8.250 -0.212 0.000 0.539 66 L N -2.991 118.228 121.223 -0.008 0.000 5.860 66 L HA -0.356 4.016 4.340 0.054 0.000 0.263 66 L C -0.263 176.640 176.870 0.055 0.000 1.188 66 L CA 1.480 56.378 54.840 0.096 0.000 1.395 66 L CB -0.247 41.968 42.059 0.260 0.000 2.166 66 L HN -0.302 7.921 8.230 -0.012 0.000 0.889 67 D N -2.225 118.219 120.400 0.073 0.000 2.636 67 D HA 0.054 4.700 4.640 0.010 0.000 0.270 67 D C -0.478 175.818 176.300 -0.006 0.000 1.430 67 D CA -0.574 53.438 54.000 0.021 0.000 0.796 67 D CB -0.309 40.491 40.800 -0.001 0.000 1.117 67 D HN 0.017 8.437 8.370 0.084 0.000 0.480 68 I N 1.335 121.901 120.570 -0.005 0.000 2.325 68 I HA 0.013 4.065 4.170 -0.197 0.000 0.291 68 I C -0.687 175.205 176.117 -0.376 0.000 1.019 68 I CA -0.374 60.784 61.300 -0.237 0.000 1.302 68 I CB 0.604 38.396 38.000 -0.347 0.000 1.401 68 I HN -0.408 7.883 8.210 0.134 0.000 0.485 69 D N 7.310 127.526 120.400 -0.305 0.000 2.359 69 D HA -0.046 4.552 4.640 -0.070 0.000 0.250 69 D C 0.000 176.119 176.300 -0.302 0.000 1.264 69 D CA -0.377 53.509 54.000 -0.190 0.000 0.911 69 D CB -0.126 40.618 40.800 -0.092 0.000 1.056 69 D HN 0.334 8.564 8.370 -0.234 0.000 0.499 70 F N 5.676 125.654 119.950 0.047 0.000 2.512 70 F HA -0.095 4.452 4.527 0.034 0.000 0.296 70 F C 1.013 176.836 175.800 0.038 0.000 1.110 70 F CA 0.216 58.241 58.000 0.042 0.000 1.446 70 F CB 0.601 39.630 39.000 0.049 0.000 1.092 70 F HN -0.257 8.118 8.300 0.125 0.000 0.554 71 G N -1.125 107.775 108.800 0.167 0.000 2.795 71 G HA2 -0.282 3.732 3.960 0.089 0.000 0.664 71 G HA3 -0.282 3.744 3.960 0.111 0.000 0.664 71 G C -0.677 174.312 174.900 0.149 0.000 1.381 71 G CA -0.889 44.288 45.100 0.128 0.000 0.853 71 G HN -0.791 7.730 8.290 0.151 -0.141 0.545 72 A N 0.908 123.787 122.820 0.098 0.000 1.849 72 A HA -0.298 4.073 4.320 0.084 0.000 0.216 72 A C 1.334 178.971 177.584 0.087 0.000 1.225 72 A CA 2.820 54.906 52.037 0.082 0.000 0.653 72 A CB -0.286 18.747 19.000 0.055 0.000 0.844 72 A HN 0.553 8.750 8.150 0.078 0.000 0.453 73 E N -0.225 120.013 120.200 0.063 0.000 2.110 73 E HA -0.361 4.011 4.350 0.036 0.000 0.193 73 E C 2.369 179.001 176.600 0.053 0.000 0.988 73 E CA 2.518 58.939 56.400 0.034 0.000 0.804 73 E CB -1.279 28.414 29.700 -0.011 0.000 0.745 73 E HN 0.356 8.749 8.360 0.054 0.000 0.458 74 G N 0.381 109.225 108.800 0.073 0.000 2.453 74 G HA2 -0.369 3.587 3.960 -0.007 0.000 0.215 74 G HA3 -0.369 3.629 3.960 0.063 0.000 0.215 74 G C 1.211 176.132 174.900 0.035 0.000 1.201 74 G CA 1.671 46.791 45.100 0.032 0.000 0.784 74 G HN 0.163 8.500 8.290 0.091 0.008 0.545 75 N N 1.941 120.746 118.700 0.175 0.000 2.120 75 N HA -0.367 4.548 4.740 0.292 0.000 0.188 75 N C 2.149 177.751 175.510 0.154 0.000 1.024 75 N CA 2.923 56.111 53.050 0.231 0.000 0.852 75 N CB -0.190 38.458 38.487 0.267 0.000 1.003 75 N HN 0.094 8.606 8.380 0.221 0.000 0.424 76 R N -0.046 120.536 120.500 0.137 0.000 2.081 76 R HA -0.327 4.077 4.340 0.106 0.000 0.235 76 R C 2.516 178.934 176.300 0.197 0.000 1.131 76 R CA 3.005 59.186 56.100 0.134 0.000 0.960 76 R CB -0.451 29.919 30.300 0.115 0.000 0.856 76 R HN -0.010 8.338 8.270 0.130 0.000 0.436 77 Y N 0.818 121.139 120.300 0.035 0.000 2.242 77 Y HA -0.340 4.243 4.550 0.055 0.000 0.291 77 Y C 1.671 177.599 175.900 0.047 0.000 1.137 77 Y CA 2.517 60.639 58.100 0.038 0.000 1.181 77 Y CB -0.124 38.352 38.460 0.026 0.000 0.989 77 Y HN -0.221 8.211 8.280 0.253 0.000 0.527 78 Y N -0.553 119.675 120.300 -0.120 0.000 2.070 78 Y HA -0.503 3.683 4.550 -0.606 0.000 0.280 78 Y C 2.668 178.539 175.900 -0.047 0.000 1.148 78 Y CA 1.593 59.493 58.100 -0.334 0.000 1.125 78 Y CB -0.261 37.931 38.460 -0.447 0.000 0.975 78 Y HN 0.253 8.550 8.280 0.147 0.072 0.492 79 E N -2.553 117.679 120.200 0.052 0.000 2.219 79 E HA -0.348 4.002 4.350 -0.001 0.000 0.198 79 E C 1.453 178.201 176.600 0.246 0.000 0.998 79 E CA 2.770 59.221 56.400 0.085 0.000 0.818 79 E CB -0.381 29.333 29.700 0.022 0.000 0.741 79 E HN -0.080 8.320 8.360 0.067 0.000 0.477 80 A N -3.547 119.351 122.820 0.130 0.000 1.970 80 A HA -0.046 4.342 4.320 0.113 0.000 0.216 80 A C -0.481 177.101 177.584 -0.003 0.000 1.170 80 A CA 1.818 53.894 52.037 0.065 0.000 0.645 80 A CB 0.789 19.789 19.000 0.000 0.000 0.816 80 A HN -0.609 7.451 8.150 0.098 0.149 0.447 81 N N -5.108 113.543 118.700 -0.082 0.000 2.577 81 N HA 0.145 4.785 4.740 -0.166 0.000 0.285 81 N C 1.037 176.395 175.510 -0.253 0.000 1.658 81 N CA -0.473 52.440 53.050 -0.229 0.000 0.865 81 N CB 0.791 39.107 38.487 -0.285 0.000 1.419 81 N HN -0.415 7.851 8.380 -0.022 0.101 0.495 82 Y N -0.876 119.495 120.300 0.119 0.000 2.352 82 Y HA -0.240 4.498 4.550 0.314 0.000 0.292 82 Y C 1.309 177.412 175.900 0.339 0.000 1.136 82 Y CA 2.826 61.059 58.100 0.223 0.000 1.227 82 Y CB -1.128 37.255 38.460 -0.129 0.000 0.991 82 Y HN -0.449 7.637 8.280 -0.323 0.000 0.545 83 W N -3.430 117.778 121.300 -0.153 0.000 2.538 83 W HA -0.314 4.461 4.660 0.192 0.000 0.254 83 W C -0.012 176.571 176.519 0.107 0.000 1.249 83 W CA -0.130 57.229 57.345 0.023 0.000 1.253 83 W CB -1.785 27.581 29.460 -0.157 0.000 1.130 83 W HN -0.089 7.776 8.180 -0.476 0.029 0.618 84 Q N -2.575 116.992 119.800 -0.388 0.000 2.425 84 Q HA -0.068 3.974 4.340 -0.496 0.000 0.204 84 Q C -0.110 175.746 176.000 -0.241 0.000 0.933 84 Q CA 1.058 56.572 55.803 -0.481 0.000 0.939 84 Q CB 0.401 28.653 28.738 -0.811 0.000 1.044 84 Q HN -0.727 7.182 8.270 -0.509 0.054 0.513 85 F N -1.448 118.442 119.950 -0.100 0.000 2.541 85 F HA 0.281 4.685 4.527 -0.205 0.000 0.331 85 F C -2.186 173.525 175.800 -0.149 0.000 1.057 85 F CA -2.506 55.404 58.000 -0.150 0.000 0.975 85 F CB 0.349 39.241 39.000 -0.180 0.000 1.246 85 F HN -0.584 7.822 8.300 0.455 0.167 0.484 86 P HA 0.122 4.568 4.420 -0.086 -0.077 0.274 86 P C -1.510 175.770 177.300 -0.034 0.000 1.256 86 P CA -0.660 62.294 63.100 -0.244 0.000 0.795 86 P CB 1.629 32.901 31.700 -0.714 0.000 1.038 87 D N -3.312 117.090 120.400 0.004 0.000 2.379 87 D HA -0.080 4.603 4.640 0.071 0.000 0.218 87 D C 0.291 176.594 176.300 0.005 0.000 1.006 87 D CA 0.352 54.373 54.000 0.036 0.000 0.893 87 D CB 1.243 42.070 40.800 0.044 0.000 1.019 87 D HN 0.143 8.588 8.370 0.002 -0.074 0.503 88 G N -3.015 105.776 108.800 -0.016 0.000 2.428 88 G HA2 0.088 4.047 3.960 -0.002 0.000 0.304 88 G HA3 0.088 4.039 3.960 -0.016 0.000 0.304 88 G C -2.532 172.392 174.900 0.039 0.000 1.303 88 G CA -0.518 44.578 45.100 -0.006 0.000 0.825 88 G HN -0.763 7.518 8.290 -0.015 0.000 0.484 89 I N -1.483 119.140 120.570 0.089 0.000 3.108 89 I HA 0.798 5.394 4.170 0.388 -0.193 0.312 89 I C -0.634 175.645 176.117 0.269 0.000 1.095 89 I CA -3.012 58.436 61.300 0.247 0.000 1.000 89 I CB 4.579 42.699 38.000 0.200 0.000 1.229 89 I HN 0.327 8.576 8.210 0.065 0.000 0.454 90 H N -1.491 117.679 119.070 0.167 0.000 2.591 90 H HA 0.332 4.970 4.556 0.137 0.000 0.241 90 H C -0.108 175.344 175.328 0.206 0.000 1.292 90 H CA -1.913 54.228 56.048 0.155 0.000 1.022 90 H CB -0.170 29.663 29.762 0.118 0.000 1.875 90 H HN 0.394 9.012 8.280 0.562 0.000 0.570 91 Y N 3.517 123.929 120.300 0.187 0.000 3.007 91 Y HA -0.163 4.456 4.550 0.115 0.000 0.390 91 Y C -1.250 174.747 175.900 0.162 0.000 1.065 91 Y CA -1.970 56.216 58.100 0.143 0.000 1.845 91 Y CB -1.669 36.852 38.460 0.103 0.000 1.828 91 Y HN 0.036 8.564 8.280 0.413 0.000 0.458 92 N N -0.992 117.763 118.700 0.093 0.000 2.708 92 N HA -0.359 4.413 4.740 0.053 0.000 0.249 92 N C 0.855 176.359 175.510 -0.010 0.000 1.097 92 N CA 1.191 54.247 53.050 0.009 0.000 0.710 92 N CB -0.315 38.142 38.487 -0.049 0.000 1.032 92 N HN 0.018 8.399 8.380 0.178 0.105 0.551 93 G N -2.284 106.555 108.800 0.064 0.000 4.148 93 G HA2 -0.426 3.607 3.960 0.122 0.000 0.221 93 G HA3 -0.426 3.551 3.960 0.029 0.000 0.221 93 G C -1.591 173.379 174.900 0.117 0.000 1.373 93 G CA 0.482 45.630 45.100 0.080 0.000 0.940 93 G HN -0.055 8.275 8.290 0.125 0.035 0.610 94 c N 1.353 119.950 118.600 -0.006 0.000 2.960 94 c HA -0.069 4.446 4.570 -0.091 0.000 0.361 94 c C -2.070 171.955 174.090 -0.108 0.000 0.894 94 c CA -0.791 55.481 56.329 -0.096 0.000 1.345 94 c CB -0.590 41.695 42.510 -0.376 0.000 1.761 94 c HN -0.047 8.069 8.230 -0.050 0.084 0.498 95 S N 6.780 122.431 115.700 -0.082 0.000 2.080 95 S HA 0.274 4.720 4.470 -0.041 0.000 0.162 95 S C -1.077 173.512 174.600 -0.019 0.000 1.618 95 S CA 0.321 58.494 58.200 -0.045 0.000 1.200 95 S CB 0.076 63.253 63.200 -0.037 0.000 1.135 95 S HN 0.196 8.449 8.310 -0.094 0.000 0.455 96 E N 3.135 123.339 120.200 0.006 0.000 2.265 96 E HA 0.336 4.696 4.350 0.018 0.000 0.262 96 E C -1.466 175.203 176.600 0.115 0.000 0.889 96 E CA -0.398 56.028 56.400 0.044 0.000 0.789 96 E CB 3.147 32.886 29.700 0.064 0.000 1.221 96 E HN 0.045 8.406 8.360 0.002 0.000 0.414 97 A N 2.079 124.924 122.820 0.041 0.000 2.259 97 A HA -0.063 4.369 4.320 0.186 0.000 0.208 97 A C -1.124 176.234 177.584 -0.377 0.000 1.201 97 A CA 1.435 53.480 52.037 0.012 0.000 0.824 97 A CB 0.021 18.995 19.000 -0.044 0.000 0.838 97 A HN 0.502 8.648 8.150 -0.007 0.000 0.485 98 N N -4.803 113.707 118.700 -0.316 0.000 2.926 98 N HA -0.050 3.836 4.740 -1.423 0.000 0.201 98 N C -1.978 173.499 175.510 -0.056 0.000 1.419 98 N CA -0.638 52.080 53.050 -0.554 0.000 0.838 98 N CB 0.220 38.452 38.487 -0.425 0.000 1.534 98 N HN -0.526 7.705 8.380 -0.032 0.129 0.569 99 V N 1.063 121.129 119.914 0.253 0.000 2.789 99 V HA 0.186 4.360 4.120 0.090 0.000 0.311 99 V C -1.612 174.491 176.094 0.015 0.000 1.073 99 V CA -1.563 60.830 62.300 0.155 0.000 0.921 99 V CB 3.616 35.537 31.823 0.163 0.000 1.009 99 V HN -0.197 8.390 8.190 0.662 0.000 0.426 100 T N 3.174 117.694 114.554 -0.057 0.000 2.847 100 T HA 0.300 4.445 4.350 -0.342 0.000 0.279 100 T C 0.787 175.319 174.700 -0.280 0.000 0.984 100 T CA -1.881 60.095 62.100 -0.208 0.000 0.988 100 T CB 2.060 70.872 68.868 -0.092 0.000 1.040 100 T HN -0.201 8.047 8.240 0.013 0.000 0.528 101 K N 1.054 121.230 120.400 -0.372 0.000 2.026 101 K HA -0.378 3.828 4.320 -0.189 0.000 0.208 101 K C 2.256 178.822 176.600 -0.057 0.000 1.048 101 K CA 4.479 60.631 56.287 -0.225 0.000 0.929 101 K CB -0.369 32.003 32.500 -0.214 0.000 0.713 101 K HN 0.483 8.506 8.250 -0.379 0.000 0.439 102 E N -2.989 117.173 120.200 -0.064 0.000 2.472 102 E HA -0.193 4.133 4.350 -0.040 0.000 0.200 102 E C 1.700 178.297 176.600 -0.005 0.000 1.046 102 E CA 2.682 59.063 56.400 -0.033 0.000 0.871 102 E CB -0.645 29.038 29.700 -0.029 0.000 0.806 102 E HN 0.368 8.672 8.360 -0.093 0.000 0.533 103 A N 0.650 123.485 122.820 0.024 0.000 1.859 103 A HA -0.022 4.331 4.320 0.054 0.000 0.212 103 A C 1.398 179.081 177.584 0.165 0.000 1.238 103 A CA 2.635 54.718 52.037 0.077 0.000 0.613 103 A CB -0.664 18.380 19.000 0.073 0.000 0.904 103 A HN -0.421 7.544 8.150 0.002 0.186 0.457 104 F N 0.974 120.948 119.950 0.039 0.000 2.010 104 F HA -0.331 4.336 4.527 0.233 0.000 0.296 104 F C 1.856 177.743 175.800 0.144 0.000 1.146 104 F CA 2.410 60.505 58.000 0.159 0.000 1.181 104 F CB 0.098 39.215 39.000 0.196 0.000 0.965 104 F HN 0.179 8.632 8.300 0.256 0.000 0.480 105 V N -1.431 118.363 119.914 -0.199 0.000 2.427 105 V HA -0.481 3.140 4.120 -0.831 0.000 0.248 105 V C 1.488 177.364 176.094 -0.364 0.000 1.051 105 V CA 3.468 65.489 62.300 -0.466 0.000 1.048 105 V CB -0.112 31.529 31.823 -0.303 0.000 0.666 105 V HN -0.127 8.089 8.190 0.043 0.000 0.456 106 T N 3.151 117.573 114.554 -0.220 0.000 2.624 106 T HA -0.454 3.741 4.350 -0.259 0.000 0.268 106 T C 1.809 176.381 174.700 -0.213 0.000 1.041 106 T CA 5.874 67.857 62.100 -0.195 0.000 1.159 106 T CB -0.807 68.010 68.868 -0.085 0.000 0.863 106 T HN -0.627 7.529 8.240 -0.140 0.000 0.434 107 G N -0.233 108.489 108.800 -0.130 0.000 2.440 107 G HA2 -0.344 3.579 3.960 -0.061 0.000 0.218 107 G HA3 -0.344 3.692 3.960 0.126 0.000 0.218 107 G C 0.554 175.148 174.900 -0.510 0.000 1.154 107 G CA 1.909 46.946 45.100 -0.105 0.000 0.767 107 G HN -0.102 8.077 8.290 -0.033 0.091 0.552 108 c N 2.422 120.441 118.600 -0.968 0.000 2.413 108 c HA -0.240 3.128 4.570 -2.003 0.000 0.276 108 c C 2.119 175.841 174.090 -0.613 0.000 1.248 108 c CA 2.343 57.914 56.329 -1.264 0.000 1.742 108 c CB -1.766 40.152 42.510 -0.987 0.000 2.017 108 c HN -0.305 7.443 8.230 -0.664 0.084 0.481 109 I N 1.290 121.566 120.570 -0.490 0.000 2.406 109 I HA -0.488 3.443 4.170 -0.398 0.000 0.249 109 I C 1.488 177.403 176.117 -0.336 0.000 1.122 109 I CA 4.112 65.135 61.300 -0.460 0.000 1.431 109 I CB 0.015 37.607 38.000 -0.679 0.000 1.087 109 I HN 0.098 7.909 8.210 -0.495 0.102 0.424 110 N N -0.121 118.423 118.700 -0.259 0.000 2.289 110 N HA -0.273 4.394 4.740 -0.123 0.000 0.184 110 N C 1.412 176.840 175.510 -0.136 0.000 1.016 110 N CA 2.831 55.790 53.050 -0.152 0.000 0.872 110 N CB -0.727 37.702 38.487 -0.097 0.000 0.973 110 N HN 0.356 8.567 8.380 -0.281 0.000 0.433 111 A N -0.224 122.486 122.820 -0.182 0.000 1.843 111 A HA 0.048 4.326 4.320 -0.070 0.000 0.213 111 A C 2.098 179.615 177.584 -0.111 0.000 1.202 111 A CA 2.629 54.590 52.037 -0.128 0.000 0.607 111 A CB -0.063 18.842 19.000 -0.159 0.000 0.847 111 A HN -0.138 7.714 8.150 -0.277 0.132 0.445 112 T N 0.859 115.335 114.554 -0.130 0.000 2.759 112 T HA -0.398 4.058 4.350 -0.027 -0.122 0.269 112 T C 1.597 176.292 174.700 -0.010 0.000 1.042 112 T CA 4.476 66.558 62.100 -0.029 0.000 1.140 112 T CB 0.032 68.963 68.868 0.105 0.000 0.864 112 T HN 0.235 8.230 8.240 -0.210 0.120 0.455 113 Q N -0.446 119.245 119.800 -0.182 0.000 2.135 113 Q HA -0.373 3.529 4.340 -0.730 0.000 0.204 113 Q C 1.349 177.300 176.000 -0.082 0.000 0.981 113 Q CA 3.010 58.608 55.803 -0.341 0.000 0.856 113 Q CB -0.437 28.076 28.738 -0.375 0.000 0.902 113 Q HN 0.144 8.272 8.270 -0.222 0.009 0.425 114 A N -2.260 120.521 122.820 -0.065 0.000 2.178 114 A HA -0.005 4.302 4.320 -0.021 0.000 0.211 114 A C 0.940 178.504 177.584 -0.033 0.000 1.157 114 A CA 1.035 53.051 52.037 -0.034 0.000 0.780 114 A CB -0.847 18.132 19.000 -0.036 0.000 0.828 114 A HN -0.294 7.691 8.150 -0.086 0.114 0.476 115 A N 0.415 123.207 122.820 -0.047 0.000 1.832 115 A HA -0.212 4.075 4.320 -0.054 0.000 0.214 115 A C 0.350 177.868 177.584 -0.110 0.000 1.200 115 A CA 2.600 54.593 52.037 -0.073 0.000 0.610 115 A CB 0.530 19.481 19.000 -0.083 0.000 0.842 115 A HN -0.728 7.204 8.150 -0.047 0.190 0.444 116 N N -4.339 114.254 118.700 -0.179 0.000 2.458 116 N HA 0.150 4.763 4.740 -0.212 0.000 0.274 116 N C 1.074 176.504 175.510 -0.134 0.000 1.242 116 N CA -1.480 51.395 53.050 -0.292 0.000 0.904 116 N CB -0.452 37.560 38.487 -0.793 0.000 1.206 116 N HN -0.202 8.097 8.380 -0.136 0.000 0.510 117 Q N 0.328 120.128 119.800 -0.000 0.000 2.165 117 Q HA -0.453 4.106 4.340 0.195 -0.102 0.215 117 Q C 2.184 178.203 176.000 0.032 0.000 1.010 117 Q CA 3.707 59.552 55.803 0.071 0.000 0.896 117 Q CB -0.905 27.847 28.738 0.024 0.000 0.956 117 Q HN -0.054 8.131 8.270 -0.017 0.075 0.413 118 G N -2.721 106.054 108.800 -0.040 0.000 2.499 118 G HA2 -0.313 3.622 3.960 -0.042 0.000 0.221 118 G HA3 -0.313 3.604 3.960 -0.073 0.000 0.221 118 G C 0.781 175.615 174.900 -0.111 0.000 1.109 118 G CA 0.841 45.903 45.100 -0.064 0.000 0.749 118 G HN 0.146 8.394 8.290 -0.053 0.010 0.568 119 E N 1.294 121.382 120.200 -0.186 0.000 2.030 119 E HA -0.117 4.086 4.350 -0.245 0.000 0.189 119 E C 2.882 179.407 176.600 -0.125 0.000 0.974 119 E CA 1.710 57.946 56.400 -0.273 0.000 0.807 119 E CB 0.106 29.518 29.700 -0.480 0.000 0.771 119 E HN 0.279 8.356 8.360 -0.208 0.158 0.451 120 F N -0.816 119.167 119.950 0.055 0.000 2.697 120 F HA -0.066 4.589 4.527 0.213 0.000 0.298 120 F C -0.132 175.687 175.800 0.032 0.000 1.308 120 F CA 0.745 58.800 58.000 0.092 0.000 1.447 120 F CB -1.725 37.306 39.000 0.052 0.000 1.082 120 F HN -0.518 7.698 8.300 -0.140 0.000 0.517 121 Q N -2.929 116.939 119.800 0.114 0.000 2.139 121 Q HA 0.122 4.498 4.340 0.061 0.000 0.301 121 Q C -0.524 175.454 176.000 -0.037 0.000 0.874 121 Q CA -1.394 54.432 55.803 0.039 0.000 1.116 121 Q CB 0.660 29.411 28.738 0.022 0.000 1.278 121 Q HN -0.266 7.892 8.270 0.044 0.138 0.426 122 K N 1.737 122.079 120.400 -0.098 0.000 2.380 122 K HA 0.056 4.259 4.320 -0.195 0.000 0.267 122 K C -0.324 176.215 176.600 -0.101 0.000 0.990 122 K CA -1.627 54.542 56.287 -0.197 0.000 0.946 122 K CB -0.654 31.575 32.500 -0.451 0.000 0.937 122 K HN -0.284 7.946 8.250 -0.035 0.000 0.491 123 P HA 0.077 4.474 4.420 -0.038 0.000 0.227 123 P C -1.172 176.107 177.300 -0.035 0.000 1.161 123 P CA 0.943 64.013 63.100 -0.050 0.000 0.788 123 P CB 0.791 32.465 31.700 -0.044 0.000 0.822 124 D N -2.415 117.960 120.400 -0.042 0.000 2.954 124 D HA 0.043 4.683 4.640 -0.001 0.000 0.137 124 D C -0.388 175.918 176.300 0.010 0.000 1.293 124 D CA -0.323 53.672 54.000 -0.008 0.000 1.560 124 D CB 0.549 41.353 40.800 0.008 0.000 1.654 124 D HN -0.407 7.873 8.370 -0.081 0.041 0.193 125 N N -0.955 117.775 118.700 0.051 0.000 2.714 125 N HA -0.425 4.496 4.740 0.302 0.000 0.250 125 N C 0.785 176.455 175.510 0.266 0.000 1.117 125 N CA 0.463 53.596 53.050 0.140 0.000 0.719 125 N CB -0.481 37.890 38.487 -0.193 0.000 1.081 125 N HN 0.248 8.667 8.380 0.064 0.000 0.557 126 K N -0.463 120.016 120.400 0.132 0.000 2.031 126 K HA -0.430 3.935 4.320 0.074 0.000 0.228 126 K C 1.293 177.948 176.600 0.092 0.000 1.050 126 K CA 2.943 59.269 56.287 0.065 0.000 0.980 126 K CB -0.191 32.280 32.500 -0.048 0.000 0.738 126 K HN 0.210 8.459 8.250 0.077 0.048 0.451 127 L N -3.323 117.890 121.223 -0.017 0.000 2.275 127 L HA -0.158 4.171 4.340 -0.018 0.000 0.215 127 L C 1.664 178.703 176.870 0.282 0.000 1.119 127 L CA 1.661 56.503 54.840 0.003 0.000 0.790 127 L CB -1.558 40.314 42.059 -0.312 0.000 0.919 127 L HN 0.016 8.114 8.230 -0.220 0.000 0.443 128 H N 0.085 119.373 119.070 0.364 0.000 2.422 128 H HA -0.495 4.402 4.556 0.569 0.000 0.298 128 H C 1.593 177.049 175.328 0.213 0.000 1.098 128 H CA 3.533 59.785 56.048 0.340 0.000 1.315 128 H CB -0.127 29.719 29.762 0.139 0.000 1.382 128 H HN 0.547 9.042 8.280 0.625 0.160 0.523 129 Q N -0.313 119.403 119.800 -0.140 0.000 1.967 129 Q HA -0.402 3.749 4.340 -0.317 0.000 0.202 129 Q C 2.259 178.265 176.000 0.009 0.000 0.985 129 Q CA 3.635 59.337 55.803 -0.169 0.000 0.839 129 Q CB -0.421 28.255 28.738 -0.103 0.000 0.906 129 Q HN -0.295 7.960 8.270 0.153 0.107 0.423 130 Q N -1.063 118.759 119.800 0.037 0.000 2.226 130 Q HA -0.241 4.171 4.340 0.120 0.000 0.204 130 Q C 3.187 179.255 176.000 0.114 0.000 0.975 130 Q CA 2.717 58.572 55.803 0.088 0.000 0.866 130 Q CB 0.066 28.838 28.738 0.056 0.000 0.915 130 Q HN -0.341 7.942 8.270 0.021 0.000 0.440 131 V N 0.883 120.805 119.914 0.014 0.000 2.231 131 V HA -0.465 3.404 4.120 -0.419 0.000 0.240 131 V C 1.446 177.552 176.094 0.020 0.000 1.039 131 V CA 4.039 66.190 62.300 -0.248 0.000 0.998 131 V CB 0.089 31.583 31.823 -0.548 0.000 0.639 131 V HN 0.354 8.554 8.190 0.053 0.021 0.451 132 L N -0.738 120.595 121.223 0.182 0.000 2.042 132 L HA -0.353 4.122 4.340 0.226 0.000 0.210 132 L C 1.545 178.616 176.870 0.334 0.000 1.076 132 L CA 3.484 58.460 54.840 0.226 0.000 0.749 132 L CB -0.366 41.705 42.059 0.021 0.000 0.893 132 L HN 0.114 8.348 8.230 0.199 0.116 0.432 133 W N -1.749 119.622 121.300 0.118 0.000 2.355 133 W HA -0.467 4.291 4.660 0.163 0.000 0.309 133 W C 1.629 178.214 176.519 0.109 0.000 1.206 133 W CA 3.200 60.617 57.345 0.121 0.000 1.284 133 W CB 0.012 29.514 29.460 0.071 0.000 1.145 133 W HN 0.638 8.967 8.180 0.430 0.109 0.502 134 R N -1.161 119.543 120.500 0.339 0.000 2.075 134 R HA -0.283 4.147 4.340 0.149 0.000 0.232 134 R C 2.041 178.466 176.300 0.209 0.000 1.126 134 R CA 2.190 58.440 56.100 0.250 0.000 0.963 134 R CB -1.196 29.313 30.300 0.349 0.000 0.858 134 R HN -0.722 7.778 8.270 0.382 0.000 0.435 135 L N -0.320 121.093 121.223 0.317 0.000 1.955 135 L HA -0.368 4.142 4.340 0.282 0.000 0.213 135 L C 1.802 178.712 176.870 0.066 0.000 1.072 135 L CA 3.807 58.789 54.840 0.237 0.000 0.755 135 L CB 0.002 42.146 42.059 0.143 0.000 0.888 135 L HN 0.315 8.647 8.230 0.353 0.110 0.432 136 V N -2.594 117.337 119.914 0.028 0.000 2.469 136 V HA -0.604 3.487 4.120 -0.049 0.000 0.251 136 V C 2.010 178.048 176.094 -0.093 0.000 1.064 136 V CA 4.094 66.377 62.300 -0.029 0.000 1.066 136 V CB -0.383 31.478 31.823 0.063 0.000 0.667 136 V HN 0.266 8.397 8.190 0.081 0.107 0.461 137 Q N -0.932 118.796 119.800 -0.120 0.000 2.050 137 Q HA -0.460 3.745 4.340 -0.225 0.000 0.202 137 Q C 2.349 178.304 176.000 -0.075 0.000 0.980 137 Q CA 3.398 59.109 55.803 -0.152 0.000 0.840 137 Q CB -0.197 28.450 28.738 -0.151 0.000 0.898 137 Q HN -0.282 7.851 8.270 -0.077 0.092 0.424 138 E N 0.208 120.388 120.200 -0.034 0.000 2.077 138 E HA -0.256 4.095 4.350 0.000 0.000 0.193 138 E C 2.442 179.042 176.600 -0.000 0.000 0.989 138 E CA 2.389 58.779 56.400 -0.015 0.000 0.800 138 E CB -0.483 29.194 29.700 -0.039 0.000 0.746 138 E HN -0.307 8.043 8.360 -0.018 0.000 0.452 139 L N -3.097 118.119 121.223 -0.011 0.000 2.187 139 L HA -0.316 4.032 4.340 0.014 0.000 0.213 139 L C 1.505 178.377 176.870 0.003 0.000 1.100 139 L CA 3.017 57.857 54.840 -0.001 0.000 0.765 139 L CB -0.163 41.887 42.059 -0.014 0.000 0.904 139 L HN 0.114 8.335 8.230 -0.015 0.000 0.437 140 c N -6.045 112.521 118.600 -0.057 0.000 3.038 140 c HA 0.041 4.551 4.570 -0.100 0.000 0.279 140 c C 0.270 174.287 174.090 -0.122 0.000 1.276 140 c CA -0.231 55.998 56.329 -0.166 0.000 1.697 140 c CB -0.585 41.731 42.510 -0.322 0.000 2.032 140 c HN -0.216 7.834 8.230 -0.078 0.134 0.636 141 S N 0.281 116.025 115.700 0.074 0.000 2.559 141 S HA 0.115 4.863 4.470 0.464 0.000 0.212 141 S C 0.070 174.869 174.600 0.333 0.000 0.994 141 S CA 1.909 60.276 58.200 0.277 0.000 0.903 141 S CB 1.643 64.940 63.200 0.162 0.000 0.861 141 S HN -0.387 7.755 8.310 0.038 0.191 0.601 142 L N 0.196 121.522 121.223 0.171 0.000 7.103 142 L HA -0.418 4.086 4.340 0.070 -0.122 0.158 142 L C 1.674 178.612 176.870 0.112 0.000 1.238 142 L CA 1.876 56.779 54.840 0.106 0.000 1.517 142 L CB -0.969 41.131 42.059 0.068 0.000 2.647 142 L HN 0.121 8.417 8.230 0.111 0.000 1.080 143 K N -0.648 119.772 120.400 0.034 0.000 1.974 143 K HA -0.373 3.980 4.320 0.055 0.000 0.233 143 K C -0.371 176.237 176.600 0.013 0.000 1.017 143 K CA 2.270 58.565 56.287 0.013 0.000 1.030 143 K CB -0.086 32.377 32.500 -0.061 0.000 0.728 143 K HN 0.319 8.575 8.250 0.009 0.000 0.455 144 H N -6.154 112.712 119.070 -0.340 0.000 2.887 144 H HA 0.215 4.070 4.556 -1.168 0.000 0.290 144 H C -1.327 173.479 175.328 -0.870 0.000 1.429 144 H CA -1.433 54.019 56.048 -0.993 0.000 1.137 144 H CB 0.663 29.707 29.762 -1.196 0.000 1.824 144 H HN -0.613 7.403 8.280 -0.440 0.000 0.520 145 c N -0.389 117.420 118.600 -1.318 0.000 5.412 145 c HA 0.045 4.307 4.570 -0.513 0.000 0.280 145 c C -0.455 173.307 174.090 -0.548 0.000 1.421 145 c CA 0.848 56.733 56.329 -0.741 0.000 1.753 145 c CB 0.741 42.898 42.510 -0.590 0.000 2.047 145 c HN 0.521 7.098 8.230 -2.755 0.000 0.531 146 E N -1.925 118.039 120.200 -0.394 0.000 3.952 146 E HA -0.034 4.316 4.350 -0.001 0.000 0.223 146 E C 0.779 177.331 176.600 -0.081 0.000 1.295 146 E CA 0.360 56.699 56.400 -0.101 0.000 1.670 146 E CB 1.319 31.000 29.700 -0.031 0.000 1.588 146 E HN -0.229 7.822 8.360 -0.514 0.000 0.664 147 F N 0.807 120.751 119.950 -0.010 0.000 2.134 147 F HA -0.223 4.315 4.527 0.019 0.000 0.299 147 F C -0.203 175.658 175.800 0.101 0.000 1.097 147 F CA 1.954 60.000 58.000 0.076 0.000 1.264 147 F CB 0.451 39.538 39.000 0.146 0.000 1.001 147 F HN -0.031 8.452 8.300 0.306 0.000 0.479 148 W N -1.953 118.717 121.300 -1.049 0.000 2.351 148 W HA 0.180 4.321 4.660 -0.866 0.000 0.311 148 W C -2.259 173.927 176.519 -0.555 0.000 1.168 148 W CA -1.829 54.975 57.345 -0.901 0.000 1.200 148 W CB 0.133 29.053 29.460 -0.900 0.000 1.221 148 W HN -0.625 7.314 8.180 -0.362 0.024 0.519 149 L N -5.091 115.794 121.223 -0.563 0.000 2.479 149 L HA 0.468 3.748 4.340 -1.766 0.000 0.255 149 L C -0.259 176.328 176.870 -0.472 0.000 1.026 149 L CA -2.054 52.171 54.840 -1.025 0.000 0.842 149 L CB 2.926 44.331 42.059 -1.091 0.000 1.444 149 L HN -0.438 7.592 8.230 -0.333 0.000 0.409 150 E N 0.000 119.967 120.200 -0.388 0.000 2.725 150 E HA 0.000 4.292 4.350 -0.096 0.000 0.291 150 E CA 0.000 56.309 56.400 -0.152 0.000 0.976 150 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 150 E HN 0.000 8.037 8.360 -0.539 0.000 0.440