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 3lny_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKPGDIFEVE LAKNDNSLGI SVTGGVNTSV RHGGIYVKAV IPQGAAESDG DATA SEQUENCE RIHKGDRVLA VNGVSLEGAT HKQAVETLRN TGQVVHLLLE KGQS 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 P HA 0.000 4.385 4.420 -0.058 0.000 0.216 1 P C 0.000 177.258 177.300 -0.070 0.000 1.155 1 P CA 0.000 63.036 63.100 -0.107 0.000 0.800 1 P CB 0.000 31.597 31.700 -0.172 0.000 0.726 2 K N -0.160 120.229 120.400 -0.020 0.000 2.106 2 K HA 0.531 4.841 4.320 -0.018 0.000 0.246 2 K C -1.930 174.685 176.600 0.024 0.000 0.987 2 K CA -2.734 53.550 56.287 -0.004 0.000 0.904 2 K CB -0.145 32.358 32.500 0.005 0.000 1.071 2 K HN 0.140 8.736 8.250 -0.004 -0.349 0.453 3 P HA -0.520 4.092 4.420 0.073 -0.148 0.262 3 P C 0.279 177.617 177.300 0.064 0.000 1.182 3 P CA 1.266 64.399 63.100 0.055 0.000 0.761 3 P CB -0.429 31.297 31.700 0.043 0.000 0.795 4 G N 5.206 114.059 108.800 0.088 0.000 2.234 4 G HA2 -0.465 3.743 3.960 0.081 0.000 0.235 4 G HA3 -0.465 3.532 3.960 0.062 0.000 0.235 4 G C -0.469 174.480 174.900 0.083 0.000 0.997 4 G CA -0.274 44.872 45.100 0.078 0.000 0.623 4 G HN 0.505 8.861 8.290 0.109 0.000 0.514 5 D N 2.053 122.513 120.400 0.101 0.000 2.345 5 D HA 0.140 4.831 4.640 0.085 0.000 0.247 5 D C -0.352 176.055 176.300 0.178 0.000 1.108 5 D CA 0.450 54.519 54.000 0.114 0.000 0.894 5 D CB 0.686 41.548 40.800 0.103 0.000 1.203 5 D HN -0.140 8.227 8.370 0.099 0.063 0.430 6 I N 0.109 120.758 120.570 0.132 0.000 2.575 6 I HA 0.366 4.776 4.170 0.079 -0.192 0.285 6 I C -0.079 176.180 176.117 0.236 0.000 1.085 6 I CA -1.207 60.162 61.300 0.115 0.000 1.403 6 I CB -0.139 37.884 38.000 0.039 0.000 1.409 6 I HN 0.117 8.385 8.210 0.096 0.000 0.557 7 F N 3.519 123.475 119.950 0.009 0.000 2.662 7 F HA 0.526 5.067 4.527 0.023 0.000 0.312 7 F C -2.760 173.050 175.800 0.018 0.000 1.113 7 F CA -2.021 55.991 58.000 0.019 0.000 0.951 7 F CB 3.061 42.078 39.000 0.028 0.000 1.344 7 F HN 0.334 8.593 8.300 -0.069 0.000 0.462 8 E N -0.560 119.722 120.200 0.137 0.000 2.369 8 E HA 1.011 5.446 4.350 -0.135 -0.166 0.270 8 E C -1.708 174.998 176.600 0.178 0.000 0.909 8 E CA -1.878 54.549 56.400 0.046 0.000 0.775 8 E CB 3.933 33.716 29.700 0.138 0.000 1.270 8 E HN -0.048 8.475 8.360 0.272 0.000 0.445 9 V N -5.870 114.128 119.914 0.141 0.000 3.078 9 V HA 0.455 4.668 4.120 0.156 0.000 0.311 9 V C -2.166 174.028 176.094 0.166 0.000 1.138 9 V CA -2.936 59.457 62.300 0.155 0.000 1.007 9 V CB 3.741 35.650 31.823 0.143 0.000 1.045 9 V HN 0.283 8.526 8.190 0.088 0.000 0.432 10 E N 2.334 122.592 120.200 0.096 0.000 2.102 10 E HA 0.401 4.977 4.350 0.084 -0.176 0.263 10 E C -1.520 175.105 176.600 0.043 0.000 0.894 10 E CA -1.140 55.294 56.400 0.057 0.000 0.746 10 E CB 0.586 30.281 29.700 -0.007 0.000 1.129 10 E HN 0.226 8.633 8.360 0.078 0.000 0.416 11 L N 4.585 125.833 121.223 0.042 0.000 2.287 11 L HA 0.330 4.686 4.340 0.027 0.000 0.287 11 L C -2.267 174.613 176.870 0.017 0.000 1.022 11 L CA -1.755 53.102 54.840 0.028 0.000 0.814 11 L CB 3.192 45.266 42.059 0.024 0.000 1.217 11 L HN 0.440 8.699 8.230 0.048 0.000 0.420 12 A N 6.940 129.767 122.820 0.012 0.000 2.328 12 A HA 0.308 4.807 4.320 0.007 -0.175 0.284 12 A C -0.858 176.729 177.584 0.005 0.000 1.160 12 A CA -1.109 50.932 52.037 0.007 0.000 0.818 12 A CB 0.683 19.686 19.000 0.005 0.000 1.087 12 A HN 0.251 8.408 8.150 0.012 0.000 0.504 13 K N 1.486 121.888 120.400 0.004 0.000 2.380 13 K HA -0.206 4.236 4.320 0.002 -0.121 0.267 13 K C -0.307 176.295 176.600 0.002 0.000 0.990 13 K CA 0.536 56.825 56.287 0.002 0.000 0.946 13 K CB 0.924 33.424 32.500 0.001 0.000 0.937 13 K HN 0.019 8.271 8.250 0.004 0.000 0.491 14 N N 1.587 120.289 118.700 0.002 0.000 2.284 14 N HA 0.061 4.802 4.740 0.002 0.000 0.300 14 N C -1.131 174.380 175.510 0.002 0.000 1.047 14 N CA -0.223 52.828 53.050 0.002 0.000 0.821 14 N CB 2.025 40.514 38.487 0.003 0.000 1.337 14 N HN -0.058 8.323 8.380 0.002 0.000 0.482 15 D N 6.201 126.602 120.400 0.002 0.000 2.837 15 D HA -0.299 4.342 4.640 0.002 0.000 0.230 15 D C -0.827 175.474 176.300 0.002 0.000 1.152 15 D CA 1.392 55.394 54.000 0.002 0.000 0.736 15 D CB -1.050 39.752 40.800 0.003 0.000 1.084 15 D HN 0.515 8.886 8.370 0.002 0.000 0.429 16 N N -5.989 112.712 118.700 0.001 0.000 2.741 16 N HA -0.507 4.233 4.740 0.000 0.000 0.250 16 N C -1.871 173.639 175.510 0.000 0.000 1.115 16 N CA 1.987 55.037 53.050 0.001 0.000 0.724 16 N CB -0.219 38.268 38.487 0.000 0.000 1.090 16 N HN 0.385 8.751 8.380 0.001 0.015 0.558 17 S N -3.116 112.585 115.700 0.001 0.000 2.548 17 S HA 0.284 4.754 4.470 -0.001 0.000 0.286 17 S C 0.042 174.642 174.600 0.000 0.000 1.098 17 S CA -1.926 56.275 58.200 0.001 0.000 0.930 17 S CB 1.725 64.926 63.200 0.003 0.000 1.070 17 S HN -0.630 7.542 8.310 0.001 0.139 0.480 18 L N 6.140 127.362 121.223 -0.001 0.000 2.376 18 L HA -0.090 4.249 4.340 -0.001 0.000 0.219 18 L C 0.640 177.509 176.870 -0.001 0.000 1.133 18 L CA 0.801 55.640 54.840 -0.002 0.000 0.816 18 L CB 0.154 42.210 42.059 -0.006 0.000 0.933 18 L HN 0.783 9.011 8.230 -0.003 0.000 0.449 19 G N -2.263 106.538 108.800 0.002 0.000 2.149 19 G HA2 -0.398 3.565 3.960 0.005 0.000 0.235 19 G HA3 -0.398 3.563 3.960 0.001 0.000 0.235 19 G C -1.512 173.391 174.900 0.005 0.000 1.018 19 G CA 0.350 45.452 45.100 0.003 0.000 0.728 19 G HN -0.259 7.998 8.290 0.002 0.034 0.508 20 I N -7.699 112.876 120.570 0.008 0.000 2.969 20 I HA 0.915 5.234 4.170 0.019 -0.138 0.307 20 I C -2.364 173.767 176.117 0.023 0.000 1.149 20 I CA -2.813 58.497 61.300 0.016 0.000 1.008 20 I CB 4.169 42.178 38.000 0.015 0.000 1.232 20 I HN -0.821 7.392 8.210 0.006 0.000 0.435 21 S N 1.525 117.247 115.700 0.036 0.000 2.501 21 S HA 0.476 4.973 4.470 0.044 0.000 0.301 21 S C -1.040 173.600 174.600 0.067 0.000 1.096 21 S CA -1.416 56.813 58.200 0.049 0.000 1.063 21 S CB 2.103 65.334 63.200 0.052 0.000 1.042 21 S HN 0.287 8.620 8.310 0.039 0.000 0.494 22 V N -2.773 117.191 119.914 0.084 0.000 2.769 22 V HA 1.053 5.431 4.120 0.112 -0.191 0.312 22 V C -1.304 174.916 176.094 0.211 0.000 1.061 22 V CA -2.776 59.591 62.300 0.110 0.000 0.931 22 V CB 3.250 35.099 31.823 0.042 0.000 1.010 22 V HN 0.110 8.351 8.190 0.085 0.000 0.433 23 T N 3.000 117.690 114.554 0.226 0.000 2.906 23 T HA 0.396 4.940 4.350 0.325 0.000 0.295 23 T C -1.519 173.357 174.700 0.293 0.000 1.075 23 T CA -2.178 60.075 62.100 0.255 0.000 1.005 23 T CB 1.811 70.761 68.868 0.136 0.000 1.136 23 T HN 0.402 8.768 8.240 0.209 0.000 0.498 24 G N 2.124 111.096 108.800 0.287 0.000 2.498 24 G HA2 -0.212 3.861 3.960 0.188 0.000 0.651 24 G HA3 -0.212 4.131 3.960 0.283 -0.213 0.651 24 G C -2.482 172.584 174.900 0.276 0.000 1.284 24 G CA -0.412 44.842 45.100 0.257 0.000 0.950 24 G HN 0.011 8.434 8.290 0.221 0.000 0.511 25 G N -3.507 105.398 108.800 0.176 0.000 2.326 25 G HA2 -0.105 4.040 3.960 0.092 0.000 0.413 25 G HA3 -0.105 4.024 3.960 0.159 -0.075 0.413 25 G C 0.367 175.325 174.900 0.098 0.000 1.444 25 G CA -0.448 44.730 45.100 0.129 0.000 1.002 25 G HN -0.690 7.599 8.290 0.166 0.100 0.649 26 V N -3.516 116.441 119.914 0.070 0.000 2.867 26 V HA -0.229 3.929 4.120 0.064 0.000 0.260 26 V C -0.972 175.153 176.094 0.051 0.000 1.099 26 V CA 2.226 64.560 62.300 0.057 0.000 1.122 26 V CB -0.026 31.821 31.823 0.040 0.000 0.708 26 V HN 0.157 8.383 8.190 0.060 0.000 0.490 27 N N -3.221 115.512 118.700 0.055 0.000 2.280 27 N HA -0.014 4.745 4.740 0.032 0.000 0.192 27 N C -0.239 175.289 175.510 0.030 0.000 1.109 27 N CA 0.107 53.181 53.050 0.040 0.000 0.855 27 N CB -0.158 38.354 38.487 0.042 0.000 0.974 27 N HN -0.110 8.262 8.380 0.068 0.048 0.482 28 T N -1.008 113.569 114.554 0.038 0.000 2.919 28 T HA 0.341 4.690 4.350 -0.001 0.000 0.282 28 T C 0.006 174.714 174.700 0.013 0.000 1.020 28 T CA -1.764 60.345 62.100 0.016 0.000 0.994 28 T CB 1.609 70.487 68.868 0.017 0.000 1.180 28 T HN -0.537 7.680 8.240 0.054 0.056 0.566 29 S N -0.518 115.179 115.700 -0.005 0.000 2.577 29 S HA 0.190 4.654 4.470 -0.010 0.000 0.219 29 S C 0.411 174.995 174.600 -0.027 0.000 0.962 29 S CA -0.145 58.046 58.200 -0.015 0.000 0.921 29 S CB -0.601 62.584 63.200 -0.025 0.000 0.789 29 S HN 0.153 8.455 8.310 -0.014 0.000 0.497 30 V N 3.538 123.448 119.914 -0.007 0.000 2.811 30 V HA -0.105 3.974 4.120 -0.068 0.000 0.302 30 V C -0.019 176.059 176.094 -0.027 0.000 1.063 30 V CA -0.033 62.254 62.300 -0.022 0.000 1.088 30 V CB 0.759 32.610 31.823 0.046 0.000 0.982 30 V HN -0.932 7.206 8.190 0.014 0.061 0.485 31 R N 7.157 127.572 120.500 -0.141 0.000 2.870 31 R HA -0.293 3.832 4.340 -0.359 0.000 0.283 31 R C 0.090 176.362 176.300 -0.047 0.000 0.805 31 R CA 1.718 57.665 56.100 -0.255 0.000 1.110 31 R CB -0.687 29.405 30.300 -0.347 0.000 0.900 31 R HN 0.535 8.684 8.270 -0.203 0.000 0.406 32 H N -1.023 118.103 119.070 0.093 0.000 3.612 32 H HA -0.368 4.226 4.556 0.064 0.000 0.212 32 H C 0.953 176.335 175.328 0.089 0.000 1.041 32 H CA 0.834 56.937 56.048 0.091 0.000 1.205 32 H CB -1.589 28.240 29.762 0.111 0.000 1.159 32 H HN 0.728 8.843 8.280 -0.276 0.000 0.323 33 G N -3.935 104.974 108.800 0.182 0.000 2.162 33 G HA2 -0.471 3.722 3.960 0.125 0.000 0.260 33 G HA3 -0.471 3.559 3.960 0.117 0.000 0.260 33 G C -0.538 174.456 174.900 0.157 0.000 0.976 33 G CA 0.191 45.377 45.100 0.144 0.000 0.655 33 G HN 0.078 8.393 8.290 0.146 0.063 0.533 34 G N -1.470 107.470 108.800 0.232 0.000 2.667 34 G HA2 0.004 3.966 3.960 0.002 0.000 0.250 34 G HA3 0.004 3.991 3.960 0.044 0.000 0.250 34 G C -1.686 173.226 174.900 0.020 0.000 1.212 34 G CA -0.685 44.463 45.100 0.079 0.000 0.874 34 G HN -0.548 7.888 8.290 0.337 0.057 0.561 35 I N -0.152 120.289 120.570 -0.216 0.000 2.330 35 I HA 0.620 5.151 4.170 0.034 -0.341 0.289 35 I C -1.043 174.896 176.117 -0.297 0.000 1.001 35 I CA -2.657 58.568 61.300 -0.126 0.000 1.193 35 I CB -0.864 37.067 38.000 -0.114 0.000 1.345 35 I HN 0.238 8.267 8.210 -0.303 0.000 0.461 36 Y N 5.976 126.302 120.300 0.043 0.000 2.509 36 Y HA 0.473 5.197 4.550 0.038 -0.151 0.341 36 Y C -0.133 175.793 175.900 0.043 0.000 1.038 36 Y CA -2.088 56.038 58.100 0.044 0.000 1.089 36 Y CB 3.896 42.387 38.460 0.051 0.000 1.241 36 Y HN 0.673 9.117 8.280 0.274 0.000 0.468 37 V N 2.012 122.046 119.914 0.200 0.000 2.439 37 V HA -0.141 4.177 4.120 0.105 -0.135 0.271 37 V C -0.234 175.947 176.094 0.145 0.000 1.040 37 V CA 1.534 63.916 62.300 0.137 0.000 1.002 37 V CB -0.217 31.675 31.823 0.114 0.000 1.000 37 V HN 0.639 8.953 8.190 0.206 0.000 0.477 38 K N 9.624 130.092 120.400 0.113 0.000 2.211 38 K HA -0.113 4.259 4.320 0.086 0.000 0.201 38 K C -1.767 174.874 176.600 0.068 0.000 1.052 38 K CA 0.313 56.653 56.287 0.087 0.000 0.973 38 K CB 1.310 33.857 32.500 0.077 0.000 0.766 38 K HN 0.570 8.777 8.250 0.105 0.106 0.466 39 A N -4.850 118.008 122.820 0.064 0.000 2.604 39 A HA 0.205 4.559 4.320 0.057 0.000 0.295 39 A C -2.804 174.806 177.584 0.044 0.000 1.067 39 A CA -0.507 51.561 52.037 0.052 0.000 0.683 39 A CB 2.683 21.708 19.000 0.041 0.000 1.281 39 A HN -0.864 7.325 8.150 0.065 0.000 0.407 40 V N 1.840 121.777 119.914 0.038 0.000 2.384 40 V HA 0.308 4.565 4.120 0.015 -0.128 0.287 40 V C -0.808 175.297 176.094 0.019 0.000 1.020 40 V CA -1.242 61.070 62.300 0.020 0.000 0.850 40 V CB 1.596 33.423 31.823 0.006 0.000 0.987 40 V HN 0.201 8.417 8.190 0.044 0.000 0.436 41 I N 8.215 128.793 120.570 0.014 0.000 2.496 41 I HA 0.219 4.399 4.170 0.017 0.000 0.285 41 I C -1.229 174.895 176.117 0.011 0.000 1.080 41 I CA -4.245 57.064 61.300 0.014 0.000 1.404 41 I CB -0.808 37.199 38.000 0.012 0.000 1.403 41 I HN 0.279 8.495 8.210 0.011 0.000 0.539 42 P HA -0.183 4.596 4.420 0.013 -0.352 0.264 42 P C -0.951 176.355 177.300 0.009 0.000 1.183 42 P CA 0.671 63.778 63.100 0.012 0.000 0.763 42 P CB 0.207 31.915 31.700 0.013 0.000 0.807 43 Q N -2.644 117.161 119.800 0.008 0.000 2.362 43 Q HA -0.389 3.955 4.340 0.006 0.000 0.220 43 Q C -0.166 175.837 176.000 0.005 0.000 0.713 43 Q CA 1.768 57.575 55.803 0.006 0.000 1.345 43 Q CB -2.293 26.449 28.738 0.007 0.000 1.570 43 Q HN 0.448 9.067 8.270 0.009 -0.343 0.701 44 G N -4.535 104.267 108.800 0.004 0.000 2.557 44 G HA2 0.160 4.121 3.960 0.003 0.000 0.292 44 G HA3 0.160 4.121 3.960 0.002 0.000 0.292 44 G C -0.822 174.077 174.900 -0.001 0.000 1.237 44 G CA -1.603 43.498 45.100 0.002 0.000 0.978 44 G HN -0.585 7.646 8.290 0.004 0.061 0.498 45 A N -0.039 122.781 122.820 -0.001 0.000 1.858 45 A HA -0.351 3.970 4.320 0.000 0.000 0.216 45 A C 1.495 179.075 177.584 -0.006 0.000 1.190 45 A CA 3.291 55.328 52.037 -0.001 0.000 0.617 45 A CB -0.196 18.805 19.000 0.001 0.000 0.827 45 A HN 0.713 8.863 8.150 0.000 0.000 0.443 46 A N -1.993 120.820 122.820 -0.012 0.000 1.902 46 A HA -0.381 3.927 4.320 -0.020 0.000 0.217 46 A C 1.865 179.418 177.584 -0.051 0.000 1.181 46 A CA 3.237 55.257 52.037 -0.027 0.000 0.623 46 A CB -1.187 17.796 19.000 -0.028 0.000 0.818 46 A HN -0.372 7.772 8.150 -0.009 0.000 0.443 47 E N -1.622 118.556 120.200 -0.038 0.000 2.058 47 E HA -0.412 3.903 4.350 -0.060 0.000 0.194 47 E C 2.363 178.951 176.600 -0.021 0.000 0.997 47 E CA 2.817 59.196 56.400 -0.035 0.000 0.801 47 E CB -0.178 29.516 29.700 -0.010 0.000 0.746 47 E HN 0.307 8.652 8.360 -0.024 0.000 0.450 48 S N -1.866 113.828 115.700 -0.010 0.000 2.382 48 S HA -0.249 4.222 4.470 0.002 0.000 0.228 48 S C 1.984 176.583 174.600 -0.002 0.000 1.027 48 S CA 2.651 60.849 58.200 -0.002 0.000 0.991 48 S CB -0.197 63.003 63.200 0.001 0.000 0.823 48 S HN -0.407 7.897 8.310 -0.009 0.000 0.469 49 D N -0.170 120.226 120.400 -0.006 0.000 2.117 49 D HA -0.143 4.500 4.640 0.006 0.000 0.198 49 D C 1.480 177.777 176.300 -0.005 0.000 0.982 49 D CA 1.304 55.304 54.000 -0.000 0.000 0.828 49 D CB 0.894 41.698 40.800 0.007 0.000 0.967 49 D HN -0.619 7.745 8.370 -0.010 0.000 0.464 50 G N -1.948 106.830 108.800 -0.037 0.000 2.176 50 G HA2 -0.450 3.471 3.960 -0.064 0.000 0.253 50 G HA3 -0.450 3.518 3.960 0.013 0.000 0.253 50 G C 0.318 175.192 174.900 -0.043 0.000 0.979 50 G CA 0.451 45.529 45.100 -0.036 0.000 0.641 50 G HN -0.077 8.178 8.290 -0.059 0.000 0.530 51 R N -1.465 119.004 120.500 -0.052 0.000 2.189 51 R HA -0.016 4.323 4.340 -0.002 0.000 0.203 51 R C -0.238 176.052 176.300 -0.015 0.000 1.012 51 R CA 1.057 57.149 56.100 -0.014 0.000 1.015 51 R CB 0.924 31.261 30.300 0.063 0.000 0.938 51 R HN -0.757 7.655 8.270 -0.035 -0.163 0.472 52 I N -0.986 119.518 120.570 -0.110 0.000 2.359 52 I HA 0.006 4.491 4.170 0.243 -0.169 0.294 52 I C -1.197 174.683 176.117 -0.395 0.000 0.987 52 I CA -0.534 60.756 61.300 -0.018 0.000 1.225 52 I CB 1.602 39.635 38.000 0.055 0.000 1.366 52 I HN -0.380 7.736 8.210 -0.156 0.000 0.466 53 H N 5.391 124.539 119.070 0.130 0.000 2.894 53 H HA 0.327 4.926 4.556 0.072 0.000 0.368 53 H C -1.380 174.007 175.328 0.099 0.000 1.181 53 H CA -1.995 54.106 56.048 0.088 0.000 1.146 53 H CB 3.516 33.314 29.762 0.059 0.000 1.839 53 H HN 0.371 9.143 8.280 0.244 -0.346 0.557 54 K N 0.036 120.560 120.400 0.207 0.000 2.550 54 K HA -0.596 3.956 4.320 0.136 -0.150 0.280 54 K C 0.942 177.640 176.600 0.164 0.000 0.987 54 K CA 1.990 58.367 56.287 0.151 0.000 1.048 54 K CB 0.000 32.565 32.500 0.108 0.000 0.879 54 K HN 0.303 8.678 8.250 0.209 0.000 0.491 55 G N 5.781 114.685 108.800 0.173 0.000 2.234 55 G HA2 -0.367 3.699 3.960 0.177 0.000 0.235 55 G HA3 -0.367 3.682 3.960 0.149 0.000 0.235 55 G C 0.061 175.140 174.900 0.299 0.000 0.997 55 G CA -0.244 44.974 45.100 0.196 0.000 0.623 55 G HN 0.634 9.030 8.290 0.176 0.000 0.514 56 D N 2.748 123.305 120.400 0.262 0.000 2.382 56 D HA 0.012 4.924 4.640 0.254 -0.120 0.240 56 D C -1.551 174.840 176.300 0.152 0.000 1.146 56 D CA 1.241 55.384 54.000 0.239 0.000 0.897 56 D CB 0.613 41.572 40.800 0.265 0.000 1.197 56 D HN -0.458 7.991 8.370 0.240 0.064 0.432 57 R N 1.133 121.632 120.500 -0.001 0.000 2.445 57 R HA 0.553 4.782 4.340 -0.438 -0.153 0.308 57 R C -0.927 175.223 176.300 -0.250 0.000 0.961 57 R CA -1.357 54.564 56.100 -0.298 0.000 0.862 57 R CB 2.983 33.022 30.300 -0.435 0.000 1.144 57 R HN -0.054 8.233 8.270 0.029 0.000 0.447 58 V N 6.916 126.675 119.914 -0.258 0.000 2.408 58 V HA -0.091 3.893 4.120 -0.227 0.000 0.267 58 V C -1.115 174.852 176.094 -0.213 0.000 1.047 58 V CA 0.829 63.000 62.300 -0.215 0.000 0.937 58 V CB 0.081 31.806 31.823 -0.162 0.000 0.999 58 V HN 0.532 8.551 8.190 -0.284 0.000 0.472 59 L N 6.002 127.101 121.223 -0.206 0.000 2.408 59 L HA 0.163 4.405 4.340 -0.164 0.000 0.215 59 L C -0.791 175.987 176.870 -0.154 0.000 1.081 59 L CA 0.321 55.057 54.840 -0.173 0.000 0.840 59 L CB 0.440 42.401 42.059 -0.164 0.000 1.002 59 L HN 0.598 8.693 8.230 -0.226 0.000 0.468 60 A N -4.759 117.956 122.820 -0.176 0.000 2.608 60 A HA 0.649 5.014 4.320 -0.134 -0.125 0.292 60 A C -2.540 174.936 177.584 -0.180 0.000 1.066 60 A CA -0.452 51.487 52.037 -0.163 0.000 0.676 60 A CB 3.498 22.398 19.000 -0.168 0.000 1.277 60 A HN -0.690 7.341 8.150 -0.198 0.000 0.413 61 V N -0.389 119.438 119.914 -0.144 0.000 2.569 61 V HA 0.428 4.616 4.120 -0.140 -0.153 0.301 61 V C 0.030 176.068 176.094 -0.092 0.000 1.044 61 V CA -1.476 60.751 62.300 -0.121 0.000 0.874 61 V CB 3.247 35.019 31.823 -0.084 0.000 1.002 61 V HN 0.018 8.134 8.190 -0.123 0.000 0.424 62 N N 8.398 127.054 118.700 -0.074 0.000 2.721 62 N HA -0.403 4.386 4.740 0.083 0.000 0.249 62 N C -0.169 175.336 175.510 -0.008 0.000 1.072 62 N CA 1.277 54.332 53.050 0.009 0.000 0.710 62 N CB -0.886 37.612 38.487 0.018 0.000 0.993 62 N HN 1.004 9.329 8.380 -0.090 0.000 0.547 63 G N -5.720 103.040 108.800 -0.067 0.000 2.176 63 G HA2 -0.417 3.501 3.960 -0.070 0.000 0.253 63 G HA3 -0.417 3.540 3.960 -0.005 0.000 0.253 63 G C -0.767 174.101 174.900 -0.054 0.000 0.979 63 G CA -0.064 45.007 45.100 -0.047 0.000 0.641 63 G HN 0.305 8.482 8.290 -0.146 0.026 0.530 64 V N 1.889 121.764 119.914 -0.064 0.000 2.384 64 V HA 0.128 4.219 4.120 -0.048 0.000 0.287 64 V C -0.846 175.205 176.094 -0.073 0.000 1.020 64 V CA -1.289 60.977 62.300 -0.056 0.000 0.850 64 V CB 1.447 33.244 31.823 -0.043 0.000 0.987 64 V HN -0.552 7.542 8.190 -0.073 0.052 0.436 65 S N 6.311 121.971 115.700 -0.067 0.000 2.560 65 S HA -0.091 4.622 4.470 -0.089 -0.296 0.284 65 S C 0.581 175.139 174.600 -0.070 0.000 1.327 65 S CA 0.605 58.761 58.200 -0.073 0.000 1.055 65 S CB 0.334 63.498 63.200 -0.060 0.000 0.868 65 S HN 0.358 8.634 8.310 -0.057 0.000 0.506 66 L N 4.870 126.044 121.223 -0.081 0.000 2.611 66 L HA 0.131 4.431 4.340 -0.066 0.000 0.229 66 L C -0.672 176.162 176.870 -0.060 0.000 1.137 66 L CA -0.575 54.220 54.840 -0.075 0.000 0.901 66 L CB -0.237 41.767 42.059 -0.093 0.000 1.098 66 L HN 0.380 8.554 8.230 -0.094 0.000 0.456 67 E N 0.759 120.926 120.200 -0.056 0.000 2.529 67 E HA -0.280 4.046 4.350 -0.039 0.000 0.259 67 E C 1.225 177.811 176.600 -0.025 0.000 0.966 67 E CA 1.303 57.679 56.400 -0.040 0.000 0.937 67 E CB 0.125 29.801 29.700 -0.039 0.000 0.923 67 E HN -0.704 7.567 8.360 -0.061 0.052 0.468 68 G N 3.894 112.687 108.800 -0.011 0.000 2.184 68 G HA2 -0.460 3.504 3.960 0.006 0.000 0.264 68 G HA3 -0.460 3.498 3.960 -0.005 0.000 0.264 68 G C -1.163 173.737 174.900 -0.001 0.000 0.975 68 G CA 0.152 45.251 45.100 -0.002 0.000 0.642 68 G HN 0.432 8.718 8.290 -0.007 0.000 0.536 69 A N 1.740 124.555 122.820 -0.010 0.000 2.450 69 A HA 0.182 4.673 4.320 -0.011 -0.177 0.255 69 A C 0.259 177.848 177.584 0.009 0.000 1.096 69 A CA -0.644 51.387 52.037 -0.011 0.000 0.778 69 A CB 0.643 19.623 19.000 -0.033 0.000 1.031 69 A HN -0.640 7.431 8.150 -0.017 0.069 0.494 70 T N 2.684 117.248 114.554 0.016 0.000 2.680 70 T HA -0.087 4.411 4.350 0.059 -0.112 0.314 70 T C 0.985 175.717 174.700 0.052 0.000 1.045 70 T CA 0.042 62.169 62.100 0.046 0.000 1.025 70 T CB 1.257 70.152 68.868 0.045 0.000 1.000 70 T HN -0.105 8.420 8.240 0.010 -0.279 0.535 71 H N 2.486 121.563 119.070 0.010 0.000 2.319 71 H HA -0.341 4.322 4.556 0.013 -0.099 0.299 71 H C 2.226 177.558 175.328 0.005 0.000 1.092 71 H CA 5.250 61.305 56.048 0.011 0.000 1.302 71 H CB 0.384 30.156 29.762 0.016 0.000 1.373 71 H HN 0.223 8.894 8.280 0.208 -0.267 0.497 72 K N -2.060 118.368 120.400 0.047 0.000 2.057 72 K HA -0.371 3.944 4.320 -0.008 0.000 0.206 72 K C 2.428 178.997 176.600 -0.052 0.000 1.050 72 K CA 3.272 59.559 56.287 0.001 0.000 0.935 72 K CB -0.449 32.078 32.500 0.046 0.000 0.715 72 K HN 0.099 8.416 8.250 0.117 0.003 0.439 73 Q N -1.170 118.608 119.800 -0.036 0.000 2.061 73 Q HA -0.368 3.951 4.340 -0.035 0.000 0.204 73 Q C 2.519 178.475 176.000 -0.073 0.000 0.984 73 Q CA 3.044 58.822 55.803 -0.043 0.000 0.846 73 Q CB -0.122 28.601 28.738 -0.026 0.000 0.902 73 Q HN -0.432 7.830 8.270 -0.015 0.000 0.421 74 A N -0.594 122.162 122.820 -0.106 0.000 1.898 74 A HA -0.212 4.050 4.320 -0.096 0.000 0.216 74 A C 2.103 179.600 177.584 -0.146 0.000 1.181 74 A CA 3.064 55.027 52.037 -0.124 0.000 0.620 74 A CB -0.705 18.211 19.000 -0.141 0.000 0.819 74 A HN -0.278 7.805 8.150 -0.111 0.000 0.442 75 V N -0.837 118.953 119.914 -0.207 0.000 2.343 75 V HA -0.604 3.417 4.120 -0.164 0.000 0.247 75 V C 1.797 177.835 176.094 -0.093 0.000 1.051 75 V CA 4.528 66.724 62.300 -0.174 0.000 1.036 75 V CB -0.128 31.565 31.823 -0.216 0.000 0.654 75 V HN -0.204 7.829 8.190 -0.261 0.000 0.451 76 E N -0.659 119.496 120.200 -0.075 0.000 2.077 76 E HA -0.328 3.999 4.350 -0.039 0.000 0.193 76 E C 2.218 178.791 176.600 -0.045 0.000 0.989 76 E CA 3.022 59.394 56.400 -0.047 0.000 0.800 76 E CB -0.557 29.122 29.700 -0.035 0.000 0.746 76 E HN -0.275 8.037 8.360 -0.081 0.000 0.452 77 T N 1.000 115.521 114.554 -0.054 0.000 2.720 77 T HA -0.295 4.031 4.350 -0.040 0.000 0.268 77 T C 1.267 175.938 174.700 -0.049 0.000 1.037 77 T CA 4.435 66.505 62.100 -0.049 0.000 1.144 77 T CB 0.026 68.860 68.868 -0.056 0.000 0.864 77 T HN -0.376 7.826 8.240 -0.062 0.000 0.444 78 L N -1.654 119.534 121.223 -0.058 0.000 2.093 78 L HA -0.215 4.096 4.340 -0.049 0.000 0.208 78 L C 1.395 178.244 176.870 -0.036 0.000 1.085 78 L CA 2.672 57.481 54.840 -0.051 0.000 0.755 78 L CB 0.158 42.180 42.059 -0.061 0.000 0.904 78 L HN -0.540 7.649 8.230 -0.069 0.000 0.435 79 R N -3.053 117.426 120.500 -0.035 0.000 2.127 79 R HA -0.212 4.116 4.340 -0.020 0.000 0.217 79 R C 1.619 177.908 176.300 -0.018 0.000 1.074 79 R CA 2.415 58.501 56.100 -0.023 0.000 0.991 79 R CB 0.305 30.592 30.300 -0.022 0.000 0.895 79 R HN -0.347 7.899 8.270 -0.041 0.000 0.450 80 N N 0.341 119.028 118.700 -0.021 0.000 3.254 80 N HA -0.075 4.657 4.740 -0.013 0.000 0.308 80 N C -1.083 174.419 175.510 -0.014 0.000 1.281 80 N CA 0.120 53.160 53.050 -0.016 0.000 1.212 80 N CB -0.839 37.638 38.487 -0.017 0.000 1.478 80 N HN -0.559 7.806 8.380 -0.025 0.000 0.548 81 T N -2.704 111.844 114.554 -0.011 0.000 2.865 81 T HA 0.389 4.735 4.350 -0.006 0.000 0.294 81 T C -0.730 173.968 174.700 -0.004 0.000 1.119 81 T CA -1.831 60.264 62.100 -0.007 0.000 1.007 81 T CB 3.163 72.025 68.868 -0.009 0.000 1.225 81 T HN -0.642 7.537 8.240 -0.011 0.055 0.515 82 G N -1.397 107.402 108.800 -0.001 0.000 2.509 82 G HA2 0.038 3.997 3.960 -0.001 0.000 0.269 82 G HA3 0.038 3.998 3.960 0.001 0.000 0.269 82 G C 0.074 174.975 174.900 0.001 0.000 1.416 82 G CA -0.712 44.388 45.100 -0.000 0.000 1.052 82 G HN 0.267 8.557 8.290 0.001 0.000 0.542 83 Q N -0.899 118.901 119.800 0.001 0.000 2.172 83 Q HA -0.168 4.173 4.340 0.001 0.000 0.200 83 Q C -0.433 175.569 176.000 0.003 0.000 0.964 83 Q CA 2.076 57.879 55.803 0.001 0.000 0.855 83 Q CB 0.330 29.068 28.738 0.000 0.000 0.918 83 Q HN 0.155 8.425 8.270 0.000 0.000 0.444 84 V N -2.903 117.014 119.914 0.004 0.000 2.487 84 V HA 0.566 4.891 4.120 0.009 -0.200 0.298 84 V C -1.867 174.237 176.094 0.016 0.000 1.028 84 V CA -2.258 60.046 62.300 0.007 0.000 0.860 84 V CB 1.808 33.632 31.823 0.002 0.000 0.991 84 V HN -0.659 7.533 8.190 0.003 0.000 0.427 85 V N 6.625 126.555 119.914 0.026 0.000 2.495 85 V HA 0.300 4.446 4.120 0.043 0.000 0.298 85 V C -2.044 174.102 176.094 0.087 0.000 1.031 85 V CA -1.903 60.422 62.300 0.041 0.000 0.871 85 V CB 3.391 35.224 31.823 0.017 0.000 0.988 85 V HN 0.371 8.575 8.190 0.024 0.000 0.432 86 H N 8.261 127.315 119.070 -0.027 0.000 2.668 86 H HA 0.456 5.338 4.556 -0.027 -0.342 0.303 86 H C -1.090 174.207 175.328 -0.050 0.000 1.074 86 H CA -1.650 54.379 56.048 -0.032 0.000 1.406 86 H CB 0.006 29.751 29.762 -0.029 0.000 1.442 86 H HN 0.382 8.763 8.280 0.168 0.000 0.482 87 L N 6.780 127.979 121.223 -0.041 0.000 2.365 87 L HA 0.416 4.774 4.340 -0.217 -0.148 0.273 87 L C -2.275 174.419 176.870 -0.293 0.000 1.000 87 L CA -1.453 53.275 54.840 -0.186 0.000 0.819 87 L CB 3.700 45.688 42.059 -0.119 0.000 1.284 87 L HN 0.614 8.898 8.230 0.089 0.000 0.418 88 L N 3.123 124.140 121.223 -0.342 0.000 2.313 88 L HA 0.625 4.881 4.340 -0.342 -0.121 0.283 88 L C -2.358 174.289 176.870 -0.371 0.000 1.013 88 L CA -1.298 53.335 54.840 -0.345 0.000 0.816 88 L CB 2.725 44.605 42.059 -0.299 0.000 1.236 88 L HN 0.010 8.052 8.230 -0.312 0.000 0.419 89 L N 4.903 125.803 121.223 -0.538 0.000 2.350 89 L HA 0.844 5.313 4.340 -0.392 -0.363 0.260 89 L C -1.909 174.717 176.870 -0.406 0.000 1.015 89 L CA -1.264 53.226 54.840 -0.585 0.000 0.821 89 L CB 5.104 46.565 42.059 -0.997 0.000 1.370 89 L HN 0.926 8.789 8.230 -0.612 0.000 0.416 90 E N 0.406 120.500 120.200 -0.176 0.000 2.151 90 E HA 0.463 5.025 4.350 0.071 -0.169 0.275 90 E C -1.080 175.648 176.600 0.214 0.000 0.936 90 E CA -2.113 54.306 56.400 0.031 0.000 0.777 90 E CB 3.247 32.956 29.700 0.015 0.000 1.108 90 E HN 0.305 8.563 8.360 -0.169 0.000 0.401 91 K N 8.202 128.832 120.400 0.383 0.000 2.451 91 K HA -0.115 4.659 4.320 0.501 -0.154 0.280 91 K C -0.046 176.683 176.600 0.216 0.000 1.020 91 K CA 0.058 56.565 56.287 0.366 0.000 1.008 91 K CB 0.534 33.166 32.500 0.219 0.000 0.917 91 K HN 0.116 8.598 8.250 0.387 0.000 0.478 92 G N 4.452 113.376 108.800 0.208 0.000 2.543 92 G HA2 0.229 4.295 3.960 0.177 0.000 0.290 92 G HA3 0.229 4.445 3.960 0.186 -0.145 0.290 92 G C -2.036 172.927 174.900 0.105 0.000 1.310 92 G CA -1.330 43.871 45.100 0.169 0.000 1.025 92 G HN 0.085 8.845 8.290 0.233 -0.329 0.502 93 Q N -1.053 118.794 119.800 0.078 0.000 2.257 93 Q HA 0.259 4.619 4.340 0.033 0.000 0.255 93 Q C -0.100 175.915 176.000 0.025 0.000 0.920 93 Q CA -0.542 55.285 55.803 0.040 0.000 0.927 93 Q CB 0.902 29.659 28.738 0.031 0.000 1.229 93 Q HN 0.238 8.557 8.270 0.082 0.000 0.433 94 S N 0.000 115.700 115.700 -0.000 0.000 2.498 94 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 94 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 94 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 94 S HN 0.000 8.304 8.310 -0.010 0.000 0.517