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 1cg7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVTPREPKKR TTRKKKDPNA PKRALSAYMF FANENRDIVR SENPDITFGQ DATA SEQUENCE VGKKLGEKWK ALTPEEKQPY EAKAQADKKR YESEKELYNA TLA 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 M HA 0.000 4.480 4.480 0.001 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 V N 0.440 120.354 119.914 0.001 0.000 3.177 2 V HA 0.618 4.739 4.120 0.001 0.000 0.287 2 V C -2.281 173.813 176.094 0.001 0.000 1.465 2 V CA 0.389 62.690 62.300 0.001 0.000 1.020 2 V CB 2.632 34.455 31.823 0.001 0.000 1.152 2 V HN 0.156 8.346 8.190 0.001 0.000 0.448 3 T N 5.497 120.052 114.554 0.001 0.000 4.001 3 T HA 0.209 4.559 4.350 0.001 0.000 0.230 3 T C -2.280 172.420 174.700 0.001 0.000 0.576 3 T CA -0.756 61.344 62.100 0.001 0.000 0.893 3 T CB 0.130 68.999 68.868 0.001 0.000 1.284 3 T HN 0.010 8.251 8.240 0.001 0.000 0.491 4 P HA 0.348 4.769 4.420 0.001 0.000 0.275 4 P C -1.174 176.127 177.300 0.001 0.000 1.266 4 P CA -0.325 62.776 63.100 0.001 0.000 0.793 4 P CB 1.049 32.749 31.700 0.001 0.000 1.074 5 R N -0.664 119.837 120.500 0.001 0.000 2.907 5 R HA 0.152 4.493 4.340 0.002 0.000 0.246 5 R C -2.345 173.956 176.300 0.002 0.000 1.082 5 R CA -0.267 55.834 56.100 0.001 0.000 1.003 5 R CB 1.811 32.112 30.300 0.001 0.000 1.261 5 R HN 0.654 8.925 8.270 0.001 0.000 0.474 6 E N 4.711 124.912 120.200 0.002 0.000 2.716 6 E HA 0.183 4.534 4.350 0.002 0.000 0.379 6 E C -2.310 174.291 176.600 0.002 0.000 0.969 6 E CA -0.843 55.558 56.400 0.002 0.000 0.735 6 E CB 0.811 30.512 29.700 0.002 0.000 1.498 6 E HN 0.337 8.698 8.360 0.002 0.000 0.395 7 P HA 0.383 4.805 4.420 0.003 0.000 0.307 7 P C -2.025 175.277 177.300 0.003 0.000 1.306 7 P CA -0.429 62.672 63.100 0.003 0.000 0.742 7 P CB 0.532 32.234 31.700 0.003 0.000 1.349 8 K N -1.987 118.415 120.400 0.003 0.000 2.609 8 K HA 0.125 4.447 4.320 0.003 0.000 0.261 8 K C -1.971 174.632 176.600 0.004 0.000 0.945 8 K CA -0.622 55.667 56.287 0.004 0.000 0.898 8 K CB 1.704 34.206 32.500 0.003 0.000 1.349 8 K HN 0.064 8.316 8.250 0.003 0.000 0.420 9 K N -0.371 120.032 120.400 0.004 0.000 2.639 9 K HA 0.290 4.613 4.320 0.005 0.000 0.279 9 K C -1.786 174.817 176.600 0.005 0.000 0.976 9 K CA -0.603 55.687 56.287 0.005 0.000 0.861 9 K CB 1.674 34.177 32.500 0.005 0.000 1.436 9 K HN 0.151 8.403 8.250 0.004 0.000 0.400 10 R N 1.014 121.517 120.500 0.005 0.000 2.833 10 R HA 0.274 4.616 4.340 0.005 0.000 0.259 10 R C -2.561 173.743 176.300 0.006 0.000 1.047 10 R CA -0.325 55.778 56.100 0.005 0.000 0.916 10 R CB 0.719 31.022 30.300 0.005 0.000 1.259 10 R HN 0.434 8.707 8.270 0.006 0.000 0.482 11 T N 1.117 115.675 114.554 0.006 0.000 3.709 11 T HA 0.480 4.834 4.350 0.007 0.000 0.378 11 T C -2.020 172.683 174.700 0.005 0.000 1.352 11 T CA 0.105 62.209 62.100 0.006 0.000 1.144 11 T CB 1.055 69.927 68.868 0.006 0.000 1.289 11 T HN 0.316 8.559 8.240 0.005 0.000 0.476 12 T N 5.983 120.539 114.554 0.004 0.000 3.109 12 T HA 0.449 4.800 4.350 0.003 0.000 0.311 12 T C -1.768 172.934 174.700 0.002 0.000 1.011 12 T CA -0.224 61.878 62.100 0.003 0.000 1.026 12 T CB 1.200 70.070 68.868 0.004 0.000 1.047 12 T HN 0.354 8.597 8.240 0.005 0.000 0.448 13 R N 2.145 122.646 120.500 0.001 0.000 2.604 13 R HA 0.836 5.175 4.340 -0.001 0.000 0.270 13 R C -1.635 174.663 176.300 -0.003 0.000 1.052 13 R CA -1.022 55.077 56.100 -0.002 0.000 0.902 13 R CB 3.012 33.310 30.300 -0.004 0.000 1.233 13 R HN 0.245 8.515 8.270 0.001 0.000 0.455 14 K N 0.138 120.536 120.400 -0.003 0.000 4.520 14 K HA -0.015 4.302 4.320 -0.006 0.000 0.580 14 K C -1.733 174.866 176.600 -0.001 0.000 0.983 14 K CA -0.864 55.421 56.287 -0.003 0.000 0.898 14 K CB 1.172 33.671 32.500 -0.001 0.000 1.717 14 K HN 0.322 8.570 8.250 -0.003 0.000 0.761 15 K N 0.375 120.775 120.400 0.001 0.000 7.076 15 K HA -0.121 4.203 4.320 0.006 0.000 0.574 15 K C -1.484 175.117 176.600 0.002 0.000 2.583 15 K CA 0.871 57.161 56.287 0.005 0.000 2.032 15 K CB 0.092 32.597 32.500 0.009 0.000 2.232 15 K HN -0.010 8.240 8.250 0.000 0.000 0.189 16 K N 0.858 121.262 120.400 0.007 0.000 2.197 16 K HA 0.226 4.543 4.320 -0.005 0.000 0.247 16 K C -1.927 174.684 176.600 0.018 0.000 1.077 16 K CA -0.603 55.686 56.287 0.003 0.000 0.882 16 K CB 1.870 34.368 32.500 -0.003 0.000 1.396 16 K HN 0.000 8.257 8.250 0.012 0.000 0.482 17 D N -1.976 118.433 120.400 0.014 0.000 2.623 17 D HA 0.235 4.920 4.640 0.075 0.000 0.241 17 D C -2.087 174.233 176.300 0.032 0.000 1.241 17 D CA -1.478 52.548 54.000 0.044 0.000 0.788 17 D CB -0.497 40.318 40.800 0.025 0.000 1.413 17 D HN 0.073 8.442 8.370 -0.002 0.000 0.429 18 P HA 0.092 4.536 4.420 0.040 0.000 0.323 18 P C -0.662 176.650 177.300 0.021 0.000 1.319 18 P CA -0.873 62.272 63.100 0.074 0.000 0.741 18 P CB 0.478 32.256 31.700 0.129 0.000 1.545 19 N N -0.992 117.729 118.700 0.035 0.000 2.670 19 N HA -0.226 4.484 4.740 -0.049 0.000 0.296 19 N C -1.692 173.772 175.510 -0.076 0.000 1.216 19 N CA 0.493 53.533 53.050 -0.016 0.000 1.123 19 N CB -2.104 36.388 38.487 0.009 0.000 1.459 19 N HN 0.111 8.528 8.380 0.060 0.000 0.509 20 A N 0.954 123.602 122.820 -0.287 0.000 2.374 20 A HA 0.513 4.440 4.320 -0.656 0.000 0.317 20 A C -2.294 175.027 177.584 -0.438 0.000 1.094 20 A CA -3.183 48.406 52.037 -0.747 0.000 0.765 20 A CB 2.144 20.032 19.000 -1.853 0.000 1.268 20 A HN 0.177 8.163 8.150 -0.235 0.023 0.438 21 P HA 0.141 4.505 4.420 -0.094 0.000 0.275 21 P C -0.217 177.085 177.300 0.003 0.000 1.276 21 P CA -0.565 62.454 63.100 -0.134 0.000 0.782 21 P CB 0.507 32.063 31.700 -0.241 0.000 0.851 22 K N 5.891 126.285 120.400 -0.011 0.000 2.015 22 K HA -0.361 3.929 4.320 -0.050 0.000 0.220 22 K C 0.658 177.296 176.600 0.064 0.000 1.055 22 K CA 2.146 58.429 56.287 -0.007 0.000 0.951 22 K CB 0.426 32.907 32.500 -0.032 0.000 0.725 22 K HN 0.272 8.499 8.250 -0.038 0.000 0.449 23 R N -3.785 116.772 120.500 0.094 0.000 2.535 23 R HA -0.052 4.268 4.340 -0.033 0.000 0.078 23 R C -2.398 173.751 176.300 -0.252 0.000 0.595 23 R CA -0.037 56.016 56.100 -0.078 0.000 0.757 23 R CB -0.377 29.877 30.300 -0.076 0.000 0.929 23 R HN -0.277 8.058 8.270 0.109 0.000 0.611 24 A N -1.743 121.027 122.820 -0.083 0.000 1.597 24 A HA -0.269 4.197 4.320 0.120 -0.074 0.206 24 A C -0.456 177.117 177.584 -0.018 0.000 1.281 24 A CA 0.204 52.220 52.037 -0.036 0.000 0.662 24 A CB -0.403 18.466 19.000 -0.219 0.000 1.153 24 A HN -0.035 8.265 8.150 0.250 0.000 0.200 25 L N -0.454 120.745 121.223 -0.040 0.000 2.558 25 L HA -0.320 3.972 4.340 -0.079 0.000 0.301 25 L C 0.546 177.458 176.870 0.070 0.000 1.267 25 L CA 1.114 55.891 54.840 -0.105 0.000 0.854 25 L CB 0.535 42.362 42.059 -0.386 0.000 1.103 25 L HN 0.122 8.316 8.230 -0.061 0.000 0.522 26 S N 0.799 116.540 115.700 0.069 0.000 2.616 26 S HA 0.112 4.686 4.470 0.173 0.000 0.277 26 S C 1.072 175.812 174.600 0.232 0.000 1.234 26 S CA -1.480 56.811 58.200 0.151 0.000 1.028 26 S CB 1.881 65.142 63.200 0.102 0.000 0.988 26 S HN -0.327 7.993 8.310 0.017 0.000 0.522 27 A N 4.529 127.453 122.820 0.174 0.000 2.054 27 A HA -0.352 4.027 4.320 0.098 0.000 0.223 27 A C 1.650 178.876 177.584 -0.596 0.000 1.169 27 A CA 2.844 54.873 52.037 -0.013 0.000 0.655 27 A CB -0.777 18.300 19.000 0.129 0.000 0.812 27 A HN 0.752 8.996 8.150 0.157 0.000 0.462 28 Y N -1.381 118.407 120.300 -0.854 0.000 2.163 28 Y HA -0.426 2.787 4.550 -2.228 0.000 0.288 28 Y C 1.452 177.078 175.900 -0.456 0.000 1.136 28 Y CA 3.025 60.439 58.100 -1.144 0.000 1.147 28 Y CB -0.323 37.727 38.460 -0.684 0.000 0.987 28 Y HN 0.015 8.132 8.280 -0.223 0.030 0.509 29 M N -0.507 118.870 119.600 -0.372 0.000 2.149 29 M HA -0.571 3.568 4.480 -0.569 0.000 0.261 29 M C 2.040 178.069 176.300 -0.451 0.000 1.064 29 M CA 4.397 59.438 55.300 -0.433 0.000 1.102 29 M CB -0.346 32.075 32.600 -0.297 0.000 1.369 29 M HN -0.014 8.137 8.290 -0.086 0.087 0.408 30 F N -1.029 118.706 119.950 -0.359 0.000 2.075 30 F HA -0.434 3.992 4.527 -0.167 0.000 0.297 30 F C 2.107 177.689 175.800 -0.363 0.000 1.113 30 F CA 4.117 61.959 58.000 -0.264 0.000 1.218 30 F CB -0.286 38.611 39.000 -0.172 0.000 0.984 30 F HN -0.489 7.725 8.300 0.012 0.093 0.472 31 F N -0.571 118.985 119.950 -0.657 0.000 2.259 31 F HA -0.306 3.793 4.527 -0.713 0.000 0.298 31 F C 0.977 176.519 175.800 -0.431 0.000 1.088 31 F CA 2.230 59.743 58.000 -0.811 0.000 1.358 31 F CB 0.145 38.477 39.000 -1.113 0.000 1.040 31 F HN -0.593 7.404 8.300 -0.505 0.000 0.505 32 A N 0.761 123.021 122.820 -0.933 0.000 1.854 32 A HA -0.396 3.146 4.320 -1.297 0.000 0.214 32 A C 1.454 178.711 177.584 -0.545 0.000 1.192 32 A CA 2.825 54.284 52.037 -0.964 0.000 0.611 32 A CB -0.728 17.659 19.000 -1.022 0.000 0.832 32 A HN 0.729 8.242 8.150 -0.716 0.207 0.442 33 N N -3.175 115.287 118.700 -0.395 0.000 2.242 33 N HA -0.345 4.287 4.740 -0.181 0.000 0.191 33 N C 1.876 177.272 175.510 -0.190 0.000 1.005 33 N CA 3.164 56.072 53.050 -0.237 0.000 0.877 33 N CB -0.083 38.270 38.487 -0.223 0.000 0.983 33 N HN 0.523 8.502 8.380 -0.434 0.141 0.439 34 E N -3.329 116.734 120.200 -0.227 0.000 2.201 34 E HA 0.086 4.380 4.350 -0.093 0.000 0.193 34 E C 0.109 176.583 176.600 -0.209 0.000 0.957 34 E CA 0.896 57.210 56.400 -0.143 0.000 0.858 34 E CB 1.316 31.001 29.700 -0.024 0.000 0.816 34 E HN -0.662 7.374 8.360 -0.312 0.137 0.475 35 N N -0.182 118.260 118.700 -0.430 0.000 2.346 35 N HA 0.066 4.650 4.740 -0.259 0.000 0.225 35 N C 1.098 176.379 175.510 -0.381 0.000 1.144 35 N CA 0.427 53.197 53.050 -0.467 0.000 0.837 35 N CB -0.029 37.883 38.487 -0.959 0.000 1.069 35 N HN 0.084 7.873 8.380 -0.626 0.215 0.487 36 R N -0.512 119.828 120.500 -0.267 0.000 2.312 36 R HA 0.043 4.240 4.340 -0.240 0.000 0.205 36 R C -0.073 176.168 176.300 -0.098 0.000 0.904 36 R CA 1.201 57.195 56.100 -0.177 0.000 1.052 36 R CB 0.295 30.549 30.300 -0.078 0.000 1.014 36 R HN -0.286 7.744 8.270 -0.229 0.103 0.503 37 D N -1.003 119.343 120.400 -0.091 0.000 2.455 37 D HA 0.119 4.736 4.640 -0.038 0.000 0.228 37 D C 1.342 177.614 176.300 -0.047 0.000 1.070 37 D CA 2.265 56.234 54.000 -0.051 0.000 0.881 37 D CB 1.323 42.101 40.800 -0.038 0.000 1.087 37 D HN -0.719 7.542 8.370 -0.114 0.041 0.498 38 I N -0.324 120.210 120.570 -0.060 0.000 2.208 38 I HA -0.409 3.749 4.170 -0.019 0.000 0.245 38 I C 1.224 177.324 176.117 -0.028 0.000 1.097 38 I CA 3.985 65.263 61.300 -0.035 0.000 1.363 38 I CB 0.065 38.046 38.000 -0.031 0.000 1.051 38 I HN -0.261 7.897 8.210 -0.088 0.000 0.413 39 V N -3.353 116.531 119.914 -0.050 0.000 2.446 39 V HA -0.211 3.899 4.120 -0.017 0.000 0.244 39 V C 2.241 178.314 176.094 -0.034 0.000 1.039 39 V CA 2.707 64.984 62.300 -0.038 0.000 1.045 39 V CB -0.484 31.305 31.823 -0.057 0.000 0.681 39 V HN -0.469 7.671 8.190 -0.081 0.001 0.459 40 R N -0.823 119.651 120.500 -0.043 0.000 2.159 40 R HA -0.327 3.999 4.340 -0.024 0.000 0.237 40 R C 1.263 177.555 176.300 -0.013 0.000 1.131 40 R CA 3.050 59.135 56.100 -0.025 0.000 0.982 40 R CB -0.341 29.949 30.300 -0.016 0.000 0.868 40 R HN -0.272 7.910 8.270 -0.059 0.053 0.453 41 S N -3.913 111.778 115.700 -0.015 0.000 2.453 41 S HA -0.141 4.326 4.470 -0.006 0.000 0.231 41 S C 1.058 175.655 174.600 -0.004 0.000 1.005 41 S CA 2.428 60.623 58.200 -0.008 0.000 0.949 41 S CB -0.006 63.190 63.200 -0.007 0.000 0.774 41 S HN 0.251 8.424 8.310 -0.021 0.125 0.510 42 E N -1.357 118.840 120.200 -0.005 0.000 2.476 42 E HA 0.024 4.374 4.350 0.001 0.000 0.199 42 E C -0.756 175.843 176.600 -0.002 0.000 1.021 42 E CA 0.553 56.952 56.400 -0.001 0.000 0.907 42 E CB 1.444 31.145 29.700 0.002 0.000 0.974 42 E HN -0.309 7.871 8.360 -0.010 0.174 0.489 43 N N -1.296 117.401 118.700 -0.005 0.000 2.673 43 N HA 0.349 5.088 4.740 -0.001 0.000 0.265 43 N C -1.794 173.714 175.510 -0.003 0.000 1.709 43 N CA -1.762 51.286 53.050 -0.004 0.000 0.792 43 N CB -0.238 38.244 38.487 -0.008 0.000 1.286 43 N HN -0.333 7.860 8.380 -0.008 0.183 0.506 44 P HA 0.116 4.570 4.420 0.004 -0.032 0.245 44 P C -0.358 176.946 177.300 0.006 0.000 1.212 44 P CA 1.552 64.654 63.100 0.003 0.000 0.774 44 P CB 0.089 31.790 31.700 0.002 0.000 0.999 45 D N -3.652 116.751 120.400 0.005 0.000 2.333 45 D HA -0.024 4.620 4.640 0.007 0.000 0.208 45 D C 0.160 176.465 176.300 0.009 0.000 0.984 45 D CA 1.005 55.009 54.000 0.006 0.000 0.873 45 D CB 0.450 41.253 40.800 0.005 0.000 0.935 45 D HN 0.073 8.374 8.370 0.003 0.071 0.521 46 I N -5.374 115.201 120.570 0.009 0.000 3.474 46 I HA 0.545 4.724 4.170 0.015 0.000 0.294 46 I C -1.367 174.763 176.117 0.022 0.000 1.185 46 I CA -2.192 59.115 61.300 0.012 0.000 1.003 46 I CB 2.686 40.689 38.000 0.005 0.000 1.327 46 I HN -0.665 7.398 8.210 0.005 0.151 0.541 47 T N -4.538 110.036 114.554 0.034 0.000 2.773 47 T HA 0.259 4.650 4.350 0.068 0.000 0.278 47 T C 0.462 175.217 174.700 0.090 0.000 1.011 47 T CA -2.457 59.684 62.100 0.069 0.000 1.014 47 T CB 2.290 71.204 68.868 0.075 0.000 1.293 47 T HN -0.183 8.314 8.240 0.030 -0.239 0.554 48 F N 1.243 121.189 119.950 -0.007 0.000 2.250 48 F HA -0.263 4.304 4.527 -0.005 -0.043 0.301 48 F C 1.775 177.581 175.800 0.010 0.000 1.077 48 F CA 3.587 61.585 58.000 -0.003 0.000 1.348 48 F CB 0.258 39.251 39.000 -0.012 0.000 1.040 48 F HN 0.265 8.739 8.300 0.290 0.000 0.509 49 G N -1.954 106.967 108.800 0.202 0.000 2.503 49 G HA2 -0.385 3.677 3.960 0.169 0.000 0.221 49 G HA3 -0.385 3.632 3.960 0.095 0.000 0.221 49 G C 0.282 175.214 174.900 0.053 0.000 1.131 49 G CA 2.227 47.404 45.100 0.128 0.000 0.756 49 G HN -0.174 8.206 8.290 0.191 0.024 0.572 50 Q N -3.059 116.746 119.800 0.009 0.000 2.322 50 Q HA 0.088 4.423 4.340 -0.009 0.000 0.250 50 Q C 1.168 177.121 176.000 -0.078 0.000 0.853 50 Q CA 0.347 56.138 55.803 -0.021 0.000 0.951 50 Q CB 1.169 29.904 28.738 -0.006 0.000 1.114 50 Q HN -0.374 7.792 8.270 0.014 0.113 0.523 51 V N 0.424 120.253 119.914 -0.142 0.000 2.283 51 V HA -0.142 3.890 4.120 -0.146 0.000 0.243 51 V C 1.387 177.221 176.094 -0.433 0.000 1.039 51 V CA 2.787 64.944 62.300 -0.238 0.000 1.016 51 V CB 0.608 32.297 31.823 -0.224 0.000 0.650 51 V HN 0.263 8.197 8.190 -0.104 0.193 0.449 52 G N -3.036 105.251 108.800 -0.855 0.000 2.534 52 G HA2 -0.218 3.115 3.960 -1.045 0.000 0.217 52 G HA3 -0.218 2.558 3.960 -1.974 0.000 0.217 52 G C 0.373 175.145 174.900 -0.213 0.000 1.128 52 G CA 1.696 46.153 45.100 -1.073 0.000 0.784 52 G HN 0.208 7.831 8.290 -0.848 0.159 0.542 53 K N -2.691 117.634 120.400 -0.126 0.000 2.397 53 K HA 0.090 4.418 4.320 0.012 0.000 0.202 53 K C 0.002 176.601 176.600 -0.002 0.000 1.022 53 K CA -0.577 55.701 56.287 -0.016 0.000 1.141 53 K CB -0.601 31.903 32.500 0.006 0.000 0.857 53 K HN -0.629 7.432 8.250 -0.166 0.089 0.514 54 K N -1.681 118.714 120.400 -0.008 0.000 2.424 54 K HA 0.092 4.433 4.320 0.035 0.000 0.200 54 K C 1.721 178.387 176.600 0.109 0.000 1.279 54 K CA 0.638 56.943 56.287 0.029 0.000 0.918 54 K CB 1.454 33.952 32.500 -0.003 0.000 1.287 54 K HN -0.249 7.778 8.250 -0.061 0.186 0.502 55 L N 0.070 121.370 121.223 0.128 0.000 2.129 55 L HA -0.359 4.148 4.340 0.278 0.000 0.212 55 L C 1.355 178.570 176.870 0.575 0.000 1.087 55 L CA 3.743 58.767 54.840 0.308 0.000 0.757 55 L CB -0.413 41.720 42.059 0.123 0.000 0.896 55 L HN 0.473 8.713 8.230 0.017 0.000 0.434 56 G N -2.725 106.353 108.800 0.463 0.000 2.485 56 G HA2 -0.393 3.777 3.960 0.349 0.000 0.221 56 G HA3 -0.393 3.569 3.960 0.003 0.000 0.221 56 G C 1.290 176.319 174.900 0.216 0.000 1.115 56 G CA 1.960 47.220 45.100 0.266 0.000 0.751 56 G HN 0.274 8.744 8.290 0.321 0.012 0.567 57 E N 0.177 120.483 120.200 0.176 0.000 2.230 57 E HA -0.163 4.226 4.350 0.064 0.000 0.192 57 E C 2.264 178.933 176.600 0.114 0.000 0.987 57 E CA 2.361 58.824 56.400 0.105 0.000 0.841 57 E CB -0.046 29.698 29.700 0.072 0.000 0.783 57 E HN 0.473 8.770 8.360 0.180 0.171 0.481 58 K N 0.095 120.624 120.400 0.215 0.000 2.137 58 K HA -0.186 4.205 4.320 0.119 0.000 0.202 58 K C 1.042 177.661 176.600 0.031 0.000 1.052 58 K CA 2.822 59.234 56.287 0.209 0.000 0.961 58 K CB 0.059 32.800 32.500 0.402 0.000 0.741 58 K HN -0.207 8.092 8.250 0.303 0.133 0.452 59 W N -0.469 120.717 121.300 -0.191 0.000 2.333 59 W HA -0.356 3.440 4.660 -1.439 0.000 0.316 59 W C 1.602 177.956 176.519 -0.276 0.000 1.215 59 W CA 2.581 59.571 57.345 -0.592 0.000 1.278 59 W CB 0.320 29.708 29.460 -0.119 0.000 1.154 59 W HN 0.470 8.824 8.180 0.470 0.107 0.486 60 K N -2.097 118.157 120.400 -0.243 0.000 2.211 60 K HA -0.288 3.699 4.320 -0.555 0.000 0.203 60 K C 1.749 178.190 176.600 -0.265 0.000 1.050 60 K CA 2.558 58.649 56.287 -0.327 0.000 0.945 60 K CB -0.540 31.879 32.500 -0.134 0.000 0.732 60 K HN -0.447 7.823 8.250 0.035 0.000 0.451 61 A N -1.085 121.634 122.820 -0.169 0.000 2.251 61 A HA 0.060 4.312 4.320 -0.113 0.000 0.209 61 A C 0.651 178.150 177.584 -0.142 0.000 1.187 61 A CA 1.220 53.188 52.037 -0.114 0.000 0.823 61 A CB -0.723 18.257 19.000 -0.034 0.000 0.846 61 A HN -0.419 7.526 8.150 -0.109 0.139 0.486 62 L N -1.128 119.941 121.223 -0.258 0.000 2.610 62 L HA 0.061 4.337 4.340 -0.106 0.000 0.232 62 L C -1.115 175.614 176.870 -0.235 0.000 1.149 62 L CA -0.029 54.669 54.840 -0.237 0.000 0.872 62 L CB -0.305 41.538 42.059 -0.360 0.000 0.992 62 L HN -0.474 7.307 8.230 -0.375 0.225 0.447 63 T N -4.087 110.314 114.554 -0.255 0.000 0.541 63 T HA -0.286 3.943 4.350 -0.201 0.000 0.774 63 T C -1.602 172.951 174.700 -0.245 0.000 0.992 63 T CA 1.552 63.528 62.100 -0.206 0.000 4.077 63 T CB -2.471 66.324 68.868 -0.122 0.000 2.303 63 T HN -0.744 7.255 8.240 -0.264 0.083 0.398 64 P HA -0.021 4.281 4.420 -0.198 0.000 0.237 64 P C 0.608 177.847 177.300 -0.102 0.000 1.178 64 P CA 1.548 64.556 63.100 -0.153 0.000 0.766 64 P CB 0.119 31.753 31.700 -0.110 0.000 0.876 65 E N -1.282 118.864 120.200 -0.091 0.000 2.076 65 E HA -0.198 4.122 4.350 -0.050 0.000 0.190 65 E C 1.049 177.621 176.600 -0.046 0.000 0.979 65 E CA 2.872 59.237 56.400 -0.058 0.000 0.807 65 E CB -0.602 29.069 29.700 -0.049 0.000 0.761 65 E HN 0.223 8.459 8.360 -0.103 0.062 0.454 66 E N -3.457 116.715 120.200 -0.046 0.000 2.250 66 E HA -0.028 4.314 4.350 -0.013 0.000 0.192 66 E C 1.216 177.911 176.600 0.160 0.000 0.986 66 E CA 1.704 58.122 56.400 0.031 0.000 0.849 66 E CB 0.497 30.250 29.700 0.089 0.000 0.797 66 E HN -0.656 7.653 8.360 -0.084 0.000 0.482 67 K N -0.501 119.882 120.400 -0.028 0.000 2.418 67 K HA -0.175 4.396 4.320 0.419 0.000 0.195 67 K C 1.876 178.546 176.600 0.117 0.000 1.035 67 K CA 2.141 58.423 56.287 -0.008 0.000 1.003 67 K CB -0.493 31.626 32.500 -0.635 0.000 0.793 67 K HN -0.311 7.840 8.250 -0.166 0.000 0.494 68 Q N 0.012 119.831 119.800 0.031 0.000 1.993 68 Q HA -0.214 4.137 4.340 0.018 0.000 0.202 68 Q C -0.007 176.020 176.000 0.044 0.000 0.984 68 Q CA 5.235 61.050 55.803 0.021 0.000 0.837 68 Q CB -1.888 26.841 28.738 -0.014 0.000 0.902 68 Q HN -0.318 7.724 8.270 -0.012 0.220 0.423 69 P HA -0.079 4.335 4.420 -0.010 0.000 0.217 69 P C 1.237 178.565 177.300 0.047 0.000 1.154 69 P CA 2.235 65.328 63.100 -0.013 0.000 0.841 69 P CB -0.381 31.264 31.700 -0.092 0.000 0.790 70 Y N -1.570 118.788 120.300 0.097 0.000 2.030 70 Y HA -0.415 4.163 4.550 0.048 0.000 0.274 70 Y C 3.143 179.052 175.900 0.015 0.000 1.153 70 Y CA 2.424 60.597 58.100 0.121 0.000 1.115 70 Y CB -0.551 38.146 38.460 0.395 0.000 0.969 70 Y HN -0.569 7.819 8.280 0.181 0.000 0.488 71 E N -0.688 119.730 120.200 0.362 0.000 2.118 71 E HA -0.451 3.976 4.350 0.127 0.000 0.195 71 E C 1.879 178.499 176.600 0.033 0.000 0.992 71 E CA 2.729 59.243 56.400 0.190 0.000 0.804 71 E CB -0.135 29.722 29.700 0.261 0.000 0.741 71 E HN -0.122 8.429 8.360 0.513 0.117 0.458 72 A N -2.582 120.263 122.820 0.042 0.000 2.024 72 A HA -0.191 4.131 4.320 0.003 0.000 0.220 72 A C 1.362 178.914 177.584 -0.053 0.000 1.164 72 A CA 2.342 54.378 52.037 -0.002 0.000 0.643 72 A CB -0.500 18.502 19.000 0.004 0.000 0.806 72 A HN -0.454 7.672 8.150 0.084 0.074 0.451 73 K N -1.163 119.173 120.400 -0.108 0.000 2.076 73 K HA -0.146 4.107 4.320 -0.111 0.000 0.204 73 K C 1.902 178.292 176.600 -0.351 0.000 1.051 73 K CA 2.092 58.259 56.287 -0.199 0.000 0.949 73 K CB 0.327 32.705 32.500 -0.204 0.000 0.726 73 K HN -0.133 7.896 8.250 -0.073 0.177 0.443 74 A N -1.030 121.477 122.820 -0.523 0.000 2.172 74 A HA -0.181 3.757 4.320 -0.636 0.000 0.216 74 A C 1.428 178.948 177.584 -0.107 0.000 1.154 74 A CA 2.327 54.084 52.037 -0.467 0.000 0.701 74 A CB -0.667 18.126 19.000 -0.345 0.000 0.789 74 A HN -0.382 7.406 8.150 -0.447 0.093 0.465 75 Q N -2.306 117.446 119.800 -0.081 0.000 2.435 75 Q HA -0.222 4.118 4.340 -0.000 0.000 0.207 75 Q C 0.709 176.710 176.000 0.001 0.000 0.956 75 Q CA 2.268 58.060 55.803 -0.018 0.000 0.917 75 Q CB -0.035 28.698 28.738 -0.009 0.000 0.997 75 Q HN -0.355 7.744 8.270 -0.108 0.107 0.497 76 A N -1.937 120.878 122.820 -0.009 0.000 1.973 76 A HA 0.052 4.389 4.320 0.029 0.000 0.210 76 A C 1.760 179.383 177.584 0.066 0.000 1.200 76 A CA 1.765 53.816 52.037 0.024 0.000 0.707 76 A CB -0.008 19.000 19.000 0.012 0.000 0.862 76 A HN -0.114 7.832 8.150 -0.052 0.173 0.461 77 D N -0.716 119.737 120.400 0.088 0.000 2.311 77 D HA -0.323 4.422 4.640 0.175 0.000 0.212 77 D C 1.247 177.653 176.300 0.176 0.000 0.972 77 D CA 2.942 57.052 54.000 0.184 0.000 0.887 77 D CB 0.034 41.055 40.800 0.368 0.000 0.915 77 D HN -0.404 7.986 8.370 0.034 0.000 0.497 78 K N -1.267 119.206 120.400 0.121 0.000 2.281 78 K HA -0.289 4.087 4.320 0.093 0.000 0.203 78 K C 1.165 177.869 176.600 0.174 0.000 1.046 78 K CA 2.378 58.733 56.287 0.113 0.000 0.938 78 K CB 0.045 32.581 32.500 0.060 0.000 0.737 78 K HN -0.508 7.743 8.250 0.085 0.050 0.458 79 K N -2.643 117.841 120.400 0.140 0.000 2.168 79 K HA -0.040 4.361 4.320 0.135 0.000 0.201 79 K C 2.092 178.768 176.600 0.126 0.000 1.049 79 K CA 2.026 58.388 56.287 0.124 0.000 0.974 79 K CB 0.559 33.107 32.500 0.080 0.000 0.792 79 K HN 0.001 8.170 8.250 0.116 0.151 0.463 80 R N 1.162 121.741 120.500 0.131 0.000 2.127 80 R HA -0.330 4.054 4.340 0.075 0.000 0.238 80 R C 2.558 178.929 176.300 0.118 0.000 1.134 80 R CA 3.075 59.242 56.100 0.111 0.000 0.975 80 R CB -0.130 30.244 30.300 0.123 0.000 0.865 80 R HN -0.635 7.638 8.270 0.134 0.077 0.447 81 Y N -0.814 119.512 120.300 0.044 0.000 2.483 81 Y HA -0.246 4.313 4.550 0.015 0.000 0.291 81 Y C 0.225 176.140 175.900 0.025 0.000 1.143 81 Y CA 2.338 60.455 58.100 0.029 0.000 1.289 81 Y CB -0.234 38.248 38.460 0.037 0.000 0.983 81 Y HN 0.322 8.781 8.280 0.318 0.012 0.556 82 E N -2.794 117.350 120.200 -0.093 0.000 2.385 82 E HA -0.157 3.972 4.350 -0.368 0.000 0.194 82 E C 1.804 178.329 176.600 -0.125 0.000 1.013 82 E CA 1.858 58.159 56.400 -0.165 0.000 0.866 82 E CB -0.145 29.550 29.700 -0.008 0.000 0.832 82 E HN 0.116 8.324 8.360 0.076 0.197 0.500 83 S N 0.569 116.225 115.700 -0.073 0.000 2.383 83 S HA -0.238 4.212 4.470 -0.033 0.000 0.227 83 S C 1.711 176.271 174.600 -0.068 0.000 1.026 83 S CA 3.585 61.758 58.200 -0.045 0.000 0.981 83 S CB -0.073 63.120 63.200 -0.013 0.000 0.818 83 S HN 0.127 8.243 8.310 -0.038 0.171 0.472 84 E N -1.501 118.632 120.200 -0.110 0.000 2.442 84 E HA -0.087 4.224 4.350 -0.066 0.000 0.195 84 E C 1.767 178.284 176.600 -0.138 0.000 1.030 84 E CA 1.965 58.298 56.400 -0.112 0.000 0.869 84 E CB -0.055 29.576 29.700 -0.116 0.000 0.857 84 E HN -0.616 7.664 8.360 -0.133 0.000 0.505 85 K N 0.519 120.790 120.400 -0.215 0.000 2.211 85 K HA -0.162 4.111 4.320 -0.078 0.000 0.201 85 K C 1.571 178.157 176.600 -0.023 0.000 1.052 85 K CA 3.059 59.248 56.287 -0.163 0.000 0.973 85 K CB -0.089 32.183 32.500 -0.381 0.000 0.766 85 K HN -0.431 7.480 8.250 -0.261 0.183 0.466 86 E N -0.313 119.860 120.200 -0.046 0.000 2.153 86 E HA -0.239 4.276 4.350 -0.016 -0.174 0.194 86 E C 2.711 179.314 176.600 0.005 0.000 0.988 86 E CA 3.291 59.681 56.400 -0.017 0.000 0.811 86 E CB -0.323 29.364 29.700 -0.021 0.000 0.746 86 E HN -0.247 8.066 8.360 -0.078 0.000 0.466 87 L N -1.101 120.132 121.223 0.017 0.000 2.095 87 L HA -0.294 4.056 4.340 0.017 0.000 0.204 87 L C 1.658 178.580 176.870 0.086 0.000 1.080 87 L CA 3.012 57.873 54.840 0.035 0.000 0.759 87 L CB 0.073 42.147 42.059 0.024 0.000 0.914 87 L HN -0.619 7.603 8.230 0.001 0.009 0.439 88 Y N -0.653 119.612 120.300 -0.059 0.000 2.114 88 Y HA -0.449 4.078 4.550 -0.039 0.000 0.282 88 Y C 2.710 178.587 175.900 -0.038 0.000 1.165 88 Y CA 2.684 60.755 58.100 -0.049 0.000 1.148 88 Y CB -0.167 38.254 38.460 -0.065 0.000 0.972 88 Y HN -0.648 7.678 8.280 0.180 0.063 0.504 89 N N -1.852 116.822 118.700 -0.043 0.000 2.270 89 N HA -0.293 4.296 4.740 -0.251 0.000 0.181 89 N C 1.808 177.267 175.510 -0.086 0.000 1.016 89 N CA 2.817 55.791 53.050 -0.127 0.000 0.870 89 N CB -0.170 38.281 38.487 -0.061 0.000 0.979 89 N HN 0.041 8.455 8.380 0.057 0.000 0.431 90 A N 0.660 123.458 122.820 -0.038 0.000 2.032 90 A HA -0.202 4.101 4.320 -0.029 0.000 0.221 90 A C 1.886 179.448 177.584 -0.037 0.000 1.165 90 A CA 2.782 54.803 52.037 -0.028 0.000 0.645 90 A CB -0.807 18.188 19.000 -0.009 0.000 0.807 90 A HN -0.068 7.882 8.150 -0.012 0.193 0.453 91 T N -3.268 111.256 114.554 -0.050 0.000 2.985 91 T HA -0.158 4.173 4.350 -0.031 0.000 0.266 91 T C 0.606 175.258 174.700 -0.080 0.000 1.076 91 T CA 1.999 64.068 62.100 -0.052 0.000 1.135 91 T CB 0.493 69.340 68.868 -0.035 0.000 0.890 91 T HN -0.338 7.717 8.240 -0.055 0.152 0.480 92 L N -2.781 118.370 121.223 -0.120 0.000 2.784 92 L HA 0.357 4.644 4.340 -0.089 0.000 0.241 92 L C -1.354 175.462 176.870 -0.090 0.000 1.352 92 L CA -1.043 53.727 54.840 -0.118 0.000 0.911 92 L CB -0.040 41.913 42.059 -0.176 0.000 1.227 92 L HN -0.526 7.458 8.230 -0.144 0.159 0.501 93 A N 0.000 122.783 122.820 -0.062 0.000 2.254 93 A HA 0.000 4.290 4.320 -0.050 0.000 0.244 93 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 93 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 93 A HN 0.000 8.117 8.150 -0.055 0.000 0.486