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 2amw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQHLEAVRNI LGDVLNLGER KHTLTASSVL LGNIPELDSM AVVNVITALE DATA SEQUENCE EYFDFSVDDD EISAQTFETL GSLALFVEHK LSH 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 4.482 4.480 0.004 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 Q N 2.308 122.065 119.800 -0.072 0.000 2.036 2 Q HA -0.049 4.206 4.340 -0.141 0.000 0.195 2 Q C 1.318 177.201 176.000 -0.196 0.000 0.971 2 Q CA 1.693 57.386 55.803 -0.184 0.000 0.826 2 Q CB 0.779 29.322 28.738 -0.326 0.000 0.896 2 Q HN 0.886 9.637 8.270 -0.052 -0.511 0.449 3 H N -1.746 117.323 119.070 -0.002 0.000 2.708 3 H HA 0.196 4.814 4.556 0.103 0.000 0.309 3 H C 0.485 175.857 175.328 0.073 0.000 1.084 3 H CA -0.451 55.628 56.048 0.053 0.000 1.165 3 H CB -1.173 28.579 29.762 -0.017 0.000 1.388 3 H HN 0.129 8.405 8.280 -0.006 0.000 0.553 4 L N -3.026 118.263 121.223 0.110 0.000 2.141 4 L HA -0.020 4.381 4.340 0.100 0.000 0.209 4 L C 1.219 178.140 176.870 0.084 0.000 1.094 4 L CA 2.947 57.839 54.840 0.087 0.000 0.763 4 L CB -0.496 41.592 42.059 0.048 0.000 0.908 4 L HN -0.849 7.301 8.230 0.053 0.111 0.437 5 E N 0.490 120.742 120.200 0.086 0.000 2.031 5 E HA -0.490 3.882 4.350 0.037 0.000 0.193 5 E C 1.690 178.332 176.600 0.069 0.000 0.994 5 E CA 3.223 59.663 56.400 0.068 0.000 0.800 5 E CB -0.804 28.941 29.700 0.075 0.000 0.752 5 E HN -0.393 8.004 8.360 0.083 0.013 0.447 6 A N -1.275 121.645 122.820 0.166 0.000 1.873 6 A HA -0.270 4.064 4.320 0.023 0.000 0.218 6 A C 2.060 179.627 177.584 -0.028 0.000 1.193 6 A CA 3.178 55.292 52.037 0.129 0.000 0.629 6 A CB -0.690 18.625 19.000 0.525 0.000 0.826 6 A HN 0.084 8.380 8.150 0.243 0.000 0.447 7 V N -4.680 115.290 119.914 0.093 0.000 2.427 7 V HA -0.456 3.689 4.120 0.043 0.000 0.248 7 V C 1.337 177.434 176.094 0.005 0.000 1.051 7 V CA 3.062 65.402 62.300 0.067 0.000 1.048 7 V CB -1.372 30.536 31.823 0.142 0.000 0.666 7 V HN -0.692 7.601 8.190 0.170 0.000 0.456 8 R N 0.921 121.421 120.500 0.000 0.000 2.096 8 R HA -0.471 3.862 4.340 -0.012 0.000 0.240 8 R C 2.482 178.722 176.300 -0.099 0.000 1.139 8 R CA 4.103 60.182 56.100 -0.034 0.000 0.952 8 R CB -0.401 29.880 30.300 -0.032 0.000 0.854 8 R HN 0.045 8.333 8.270 0.030 0.000 0.436 9 N N -1.408 117.204 118.700 -0.146 0.000 2.106 9 N HA -0.228 4.366 4.740 -0.243 0.000 0.188 9 N C 2.138 177.535 175.510 -0.189 0.000 1.029 9 N CA 2.958 55.885 53.050 -0.206 0.000 0.848 9 N CB -0.265 38.087 38.487 -0.226 0.000 1.007 9 N HN -0.419 7.880 8.380 -0.123 0.008 0.423 10 I N 0.923 121.361 120.570 -0.220 0.000 2.226 10 I HA -0.477 3.566 4.170 -0.211 0.000 0.245 10 I C 1.819 177.885 176.117 -0.085 0.000 1.100 10 I CA 4.298 65.485 61.300 -0.188 0.000 1.374 10 I CB -0.005 37.870 38.000 -0.210 0.000 1.057 10 I HN -0.467 7.599 8.210 -0.239 0.000 0.413 11 L N -1.382 119.812 121.223 -0.049 0.000 2.083 11 L HA -0.428 3.905 4.340 -0.011 0.000 0.209 11 L C 2.309 179.157 176.870 -0.038 0.000 1.083 11 L CA 3.185 58.013 54.840 -0.021 0.000 0.752 11 L CB -0.795 41.269 42.059 0.008 0.000 0.899 11 L HN 0.640 8.735 8.230 -0.049 0.106 0.433 12 G N -2.611 106.154 108.800 -0.059 0.000 2.432 12 G HA2 -0.378 3.560 3.960 -0.037 0.000 0.219 12 G HA3 -0.378 3.536 3.960 -0.077 0.000 0.219 12 G C 0.512 175.387 174.900 -0.042 0.000 1.135 12 G CA 2.479 47.546 45.100 -0.054 0.000 0.767 12 G HN -0.146 8.007 8.290 -0.076 0.091 0.550 13 D N 1.614 121.983 120.400 -0.051 0.000 2.213 13 D HA -0.022 4.603 4.640 -0.025 0.000 0.205 13 D C 1.472 177.755 176.300 -0.028 0.000 0.961 13 D CA 2.982 56.961 54.000 -0.036 0.000 0.853 13 D CB 0.195 40.970 40.800 -0.042 0.000 0.967 13 D HN -0.672 7.543 8.370 -0.071 0.112 0.496 14 V N -0.887 119.007 119.914 -0.033 0.000 2.407 14 V HA -0.195 3.909 4.120 -0.026 0.000 0.245 14 V C 0.902 176.973 176.094 -0.037 0.000 1.041 14 V CA 2.982 65.263 62.300 -0.032 0.000 1.040 14 V CB 0.538 32.342 31.823 -0.032 0.000 0.671 14 V HN -0.226 7.837 8.190 -0.040 0.103 0.455 15 L N -5.856 115.345 121.223 -0.037 0.000 2.607 15 L HA 0.048 4.360 4.340 -0.046 0.000 0.228 15 L C -0.925 175.930 176.870 -0.025 0.000 1.123 15 L CA -0.299 54.518 54.840 -0.038 0.000 0.890 15 L CB -0.042 41.995 42.059 -0.037 0.000 1.103 15 L HN 0.125 8.216 8.230 -0.035 0.119 0.468 16 N N -2.343 116.345 118.700 -0.020 0.000 2.725 16 N HA -0.295 4.484 4.740 -0.010 -0.045 0.256 16 N C -0.784 174.723 175.510 -0.006 0.000 1.087 16 N CA 0.644 53.687 53.050 -0.012 0.000 0.690 16 N CB -0.775 37.705 38.487 -0.011 0.000 0.891 16 N HN -0.684 7.615 8.380 -0.024 0.067 0.553 17 L N -1.481 119.739 121.223 -0.005 0.000 2.470 17 L HA 0.197 4.541 4.340 0.007 0.000 0.219 17 L C 1.204 178.087 176.870 0.022 0.000 1.071 17 L CA -0.108 54.736 54.840 0.005 0.000 0.850 17 L CB 0.503 42.562 42.059 -0.001 0.000 1.040 17 L HN 0.387 8.481 8.230 -0.011 0.129 0.475 18 G N -0.139 108.673 108.800 0.021 0.000 2.646 18 G HA2 -0.577 3.408 3.960 0.041 0.000 0.324 18 G HA3 -0.577 3.409 3.960 0.043 0.000 0.324 18 G C 1.216 176.181 174.900 0.109 0.000 1.195 18 G CA 1.910 47.039 45.100 0.048 0.000 0.976 18 G HN -0.530 7.764 8.290 0.006 0.000 0.546 19 E N 4.908 125.178 120.200 0.117 0.000 2.338 19 E HA -0.178 4.356 4.350 0.307 0.000 0.197 19 E C 2.025 178.742 176.600 0.195 0.000 1.007 19 E CA 1.849 58.355 56.400 0.176 0.000 0.849 19 E CB -0.206 29.529 29.700 0.058 0.000 0.774 19 E HN 0.307 8.711 8.360 0.073 0.000 0.506 20 R N -0.891 119.675 120.500 0.111 0.000 2.297 20 R HA -0.061 4.330 4.340 0.084 0.000 0.197 20 R C 1.473 177.809 176.300 0.058 0.000 0.943 20 R CA 1.241 57.387 56.100 0.077 0.000 1.038 20 R CB 0.045 30.369 30.300 0.041 0.000 0.957 20 R HN -0.000 8.139 8.270 0.084 0.181 0.484 21 K N -1.565 118.855 120.400 0.034 0.000 2.365 21 K HA -0.147 4.147 4.320 -0.043 0.000 0.199 21 K C 0.753 177.283 176.600 -0.117 0.000 1.045 21 K CA 2.314 58.557 56.287 -0.073 0.000 0.962 21 K CB -0.639 31.764 32.500 -0.161 0.000 0.759 21 K HN -0.428 7.691 8.250 0.071 0.174 0.469 22 H N -3.237 115.837 119.070 0.006 0.000 2.544 22 H HA 0.125 4.687 4.556 0.010 0.000 0.269 22 H C 0.776 176.110 175.328 0.010 0.000 0.970 22 H CA 2.411 58.464 56.048 0.008 0.000 1.219 22 H CB 0.826 30.593 29.762 0.008 0.000 1.421 22 H HN -0.687 7.639 8.280 0.191 0.069 0.555 23 T N -1.768 112.853 114.554 0.111 0.000 3.040 23 T HA -0.027 4.367 4.350 0.073 0.000 0.250 23 T C -0.000 174.725 174.700 0.043 0.000 1.058 23 T CA -0.222 61.921 62.100 0.070 0.000 0.988 23 T CB 0.719 69.622 68.868 0.058 0.000 0.993 23 T HN -0.767 7.364 8.240 0.100 0.169 0.519 24 L N 2.182 123.423 121.223 0.031 0.000 2.485 24 L HA -0.077 4.277 4.340 0.023 0.000 0.275 24 L C -0.548 176.337 176.870 0.024 0.000 1.207 24 L CA 1.406 56.259 54.840 0.022 0.000 0.855 24 L CB 0.373 42.439 42.059 0.013 0.000 1.114 24 L HN -0.700 7.511 8.230 0.028 0.036 0.485 25 T N 3.111 117.680 114.554 0.024 0.000 2.924 25 T HA 0.176 4.541 4.350 0.024 0.000 0.291 25 T C 0.510 175.225 174.700 0.025 0.000 1.045 25 T CA -2.071 60.043 62.100 0.024 0.000 1.015 25 T CB 2.493 71.373 68.868 0.021 0.000 1.103 25 T HN -0.259 7.995 8.240 0.024 0.000 0.496 26 A N 3.851 126.685 122.820 0.024 0.000 2.032 26 A HA -0.162 4.220 4.320 0.032 -0.043 0.221 26 A C 0.506 178.104 177.584 0.023 0.000 1.165 26 A CA 2.607 54.660 52.037 0.026 0.000 0.645 26 A CB -0.061 18.952 19.000 0.022 0.000 0.807 26 A HN 0.489 8.653 8.150 0.022 0.000 0.453 27 S N -5.027 110.685 115.700 0.019 0.000 2.602 27 S HA 0.071 4.551 4.470 0.016 0.000 0.246 27 S C -0.673 173.938 174.600 0.019 0.000 1.009 27 S CA -0.617 57.594 58.200 0.017 0.000 1.052 27 S CB -0.059 63.149 63.200 0.013 0.000 0.778 27 S HN -0.560 7.720 8.310 0.019 0.041 0.455 28 S N 1.713 117.427 115.700 0.023 0.000 2.473 28 S HA 0.204 4.686 4.470 0.021 0.000 0.307 28 S C -1.411 173.207 174.600 0.030 0.000 1.094 28 S CA -1.475 56.740 58.200 0.024 0.000 1.070 28 S CB 1.877 65.092 63.200 0.024 0.000 1.019 28 S HN -0.490 7.740 8.310 0.026 0.096 0.480 29 V N 8.088 128.019 119.914 0.028 0.000 2.673 29 V HA -0.195 4.168 4.120 0.038 -0.221 0.303 29 V C 0.215 176.334 176.094 0.040 0.000 1.046 29 V CA 1.219 63.539 62.300 0.034 0.000 1.126 29 V CB 0.221 32.060 31.823 0.027 0.000 0.934 29 V HN 0.654 8.858 8.190 0.023 0.000 0.487 30 L N 5.437 126.696 121.223 0.059 0.000 2.194 30 L HA -0.031 4.335 4.340 0.042 0.000 0.197 30 L C 1.733 178.630 176.870 0.045 0.000 1.106 30 L CA 1.675 56.552 54.840 0.061 0.000 0.785 30 L CB -0.359 41.768 42.059 0.113 0.000 0.960 30 L HN -0.040 8.233 8.230 0.072 0.000 0.465 31 L N -1.155 120.111 121.223 0.072 0.000 2.091 31 L HA -0.503 3.858 4.340 0.036 0.000 0.246 31 L C 1.774 178.656 176.870 0.021 0.000 1.105 31 L CA 3.096 57.967 54.840 0.051 0.000 0.840 31 L CB -0.308 41.795 42.059 0.074 0.000 0.938 31 L HN 0.492 8.684 8.230 0.119 0.109 0.443 32 G N -6.998 101.815 108.800 0.021 0.000 2.985 32 G HA2 -0.121 3.842 3.960 0.006 0.000 0.209 32 G HA3 -0.121 3.846 3.960 0.012 0.000 0.209 32 G C -0.300 174.605 174.900 0.008 0.000 1.165 32 G CA -0.093 45.014 45.100 0.011 0.000 0.776 32 G HN 0.246 8.553 8.290 0.027 0.000 0.541 33 N N -0.025 118.682 118.700 0.012 0.000 2.197 33 N HA -0.046 4.699 4.740 0.008 0.000 0.184 33 N C -0.144 175.368 175.510 0.004 0.000 1.030 33 N CA 1.091 54.147 53.050 0.010 0.000 0.851 33 N CB 1.105 39.601 38.487 0.015 0.000 1.003 33 N HN -0.756 7.566 8.380 0.018 0.069 0.430 34 I N 2.561 123.132 120.570 0.001 0.000 2.352 34 I HA 0.337 4.504 4.170 -0.006 0.000 0.290 34 I C -0.737 175.370 176.117 -0.017 0.000 1.036 34 I CA -3.509 57.786 61.300 -0.008 0.000 1.336 34 I CB -0.951 37.043 38.000 -0.011 0.000 1.407 34 I HN 0.283 8.382 8.210 0.006 0.115 0.497 35 P HA -0.140 4.270 4.420 -0.018 0.000 0.222 35 P C 0.353 177.634 177.300 -0.032 0.000 1.147 35 P CA 1.628 64.716 63.100 -0.020 0.000 0.790 35 P CB 0.145 31.836 31.700 -0.015 0.000 0.780 36 E N -3.106 117.071 120.200 -0.039 0.000 2.085 36 E HA -0.184 4.137 4.350 -0.048 0.000 0.194 36 E C -0.295 176.256 176.600 -0.081 0.000 0.994 36 E CA 1.384 57.751 56.400 -0.056 0.000 0.801 36 E CB -0.501 29.164 29.700 -0.059 0.000 0.743 36 E HN 0.094 8.396 8.360 -0.033 0.038 0.453 37 L N 0.533 121.701 121.223 -0.092 0.000 2.827 37 L HA -0.250 3.960 4.340 -0.217 0.000 0.293 37 L C -0.209 176.591 176.870 -0.116 0.000 1.156 37 L CA 0.828 55.584 54.840 -0.140 0.000 1.145 37 L CB -2.933 39.062 42.059 -0.105 0.000 1.474 37 L HN -0.651 7.537 8.230 -0.070 0.000 0.442 38 D N 2.750 123.072 120.400 -0.130 0.000 3.561 38 D HA 0.143 4.733 4.640 -0.084 0.000 0.302 38 D C -0.131 176.101 176.300 -0.113 0.000 1.417 38 D CA -0.286 53.657 54.000 -0.096 0.000 0.994 38 D CB 2.675 43.439 40.800 -0.060 0.000 1.358 38 D HN -0.098 8.152 8.370 -0.140 0.037 0.626 39 S N 0.398 116.055 115.700 -0.072 0.000 2.374 39 S HA -0.241 4.195 4.470 -0.057 0.000 0.227 39 S C 1.557 176.112 174.600 -0.074 0.000 1.037 39 S CA 4.325 62.489 58.200 -0.061 0.000 1.024 39 S CB -0.086 63.092 63.200 -0.036 0.000 0.861 39 S HN 0.360 8.636 8.310 -0.055 0.000 0.456 40 M N 1.835 121.390 119.600 -0.075 0.000 2.115 40 M HA -0.201 4.246 4.480 -0.054 0.000 0.261 40 M C 0.983 177.221 176.300 -0.104 0.000 1.079 40 M CA 3.224 58.482 55.300 -0.070 0.000 1.143 40 M CB -0.063 32.505 32.600 -0.053 0.000 1.332 40 M HN -0.391 7.842 8.290 -0.070 0.015 0.421 41 A N 0.251 122.990 122.820 -0.135 0.000 1.903 41 A HA -0.383 3.853 4.320 -0.139 0.000 0.219 41 A C 1.919 179.320 177.584 -0.305 0.000 1.191 41 A CA 3.078 55.002 52.037 -0.188 0.000 0.638 41 A CB -1.092 17.787 19.000 -0.201 0.000 0.823 41 A HN 0.065 8.144 8.150 -0.119 0.000 0.451 42 V N -1.423 118.246 119.914 -0.407 0.000 2.231 42 V HA -0.523 2.869 4.120 -1.213 0.000 0.248 42 V C 2.063 178.030 176.094 -0.212 0.000 1.054 42 V CA 4.740 66.704 62.300 -0.560 0.000 1.015 42 V CB -0.557 31.063 31.823 -0.337 0.000 0.638 42 V HN 0.008 7.997 8.190 -0.334 0.000 0.444 43 V N -5.124 114.728 119.914 -0.104 0.000 2.626 43 V HA -0.486 3.643 4.120 0.015 0.000 0.252 43 V C 1.674 177.765 176.094 -0.005 0.000 1.067 43 V CA 3.633 65.919 62.300 -0.022 0.000 1.081 43 V CB -0.536 31.279 31.823 -0.014 0.000 0.686 43 V HN -0.776 7.341 8.190 -0.122 0.000 0.468 44 N N 0.839 119.515 118.700 -0.038 0.000 2.135 44 N HA -0.259 4.483 4.740 0.004 0.000 0.186 44 N C 2.152 177.673 175.510 0.018 0.000 1.027 44 N CA 3.214 56.255 53.050 -0.015 0.000 0.849 44 N CB -0.384 38.080 38.487 -0.039 0.000 1.002 44 N HN -0.098 8.214 8.380 -0.079 0.020 0.425 45 V N 0.997 120.912 119.914 0.002 0.000 2.282 45 V HA -0.485 3.680 4.120 0.075 0.000 0.249 45 V C 1.996 178.203 176.094 0.188 0.000 1.057 45 V CA 4.317 66.671 62.300 0.091 0.000 1.032 45 V CB -0.632 31.265 31.823 0.123 0.000 0.645 45 V HN -0.117 8.027 8.190 -0.077 0.000 0.447 46 I N -1.186 119.500 120.570 0.194 0.000 2.163 46 I HA -0.523 3.845 4.170 0.330 0.000 0.243 46 I C 1.847 178.094 176.117 0.217 0.000 1.085 46 I CA 4.254 65.697 61.300 0.238 0.000 1.347 46 I CB -0.459 37.646 38.000 0.175 0.000 1.044 46 I HN -0.485 7.812 8.210 0.145 0.000 0.408 47 T N 2.147 116.788 114.554 0.145 0.000 2.708 47 T HA -0.481 3.947 4.350 0.130 0.000 0.266 47 T C 1.645 176.426 174.700 0.134 0.000 1.037 47 T CA 5.349 67.522 62.100 0.122 0.000 1.146 47 T CB -0.326 68.588 68.868 0.077 0.000 0.865 47 T HN -0.772 7.526 8.240 0.114 0.011 0.435 48 A N 1.404 124.294 122.820 0.117 0.000 2.019 48 A HA -0.191 4.335 4.320 0.092 -0.150 0.219 48 A C 2.228 179.903 177.584 0.152 0.000 1.164 48 A CA 3.130 55.227 52.037 0.100 0.000 0.644 48 A CB -0.835 18.192 19.000 0.044 0.000 0.805 48 A HN 0.290 8.501 8.150 0.102 0.000 0.449 49 L N -2.001 119.357 121.223 0.226 0.000 2.095 49 L HA -0.229 4.310 4.340 0.333 0.000 0.204 49 L C 2.123 179.228 176.870 0.390 0.000 1.080 49 L CA 2.855 57.901 54.840 0.343 0.000 0.759 49 L CB -0.773 41.529 42.059 0.405 0.000 0.914 49 L HN -0.093 8.152 8.230 0.229 0.122 0.439 50 E N -1.372 119.014 120.200 0.309 0.000 2.274 50 E HA -0.312 4.245 4.350 0.345 0.000 0.194 50 E C 2.388 179.123 176.600 0.226 0.000 0.996 50 E CA 2.934 59.504 56.400 0.284 0.000 0.840 50 E CB -0.266 29.572 29.700 0.229 0.000 0.772 50 E HN 0.313 8.841 8.360 0.281 0.000 0.491 51 E N -1.385 118.929 120.200 0.190 0.000 2.060 51 E HA -0.207 4.210 4.350 0.113 0.000 0.189 51 E C 1.128 177.810 176.600 0.135 0.000 0.974 51 E CA 1.671 58.153 56.400 0.138 0.000 0.808 51 E CB -0.364 29.400 29.700 0.107 0.000 0.768 51 E HN -0.008 8.451 8.360 0.191 0.015 0.453 52 Y N -0.159 120.132 120.300 -0.014 0.000 2.053 52 Y HA -0.344 4.117 4.550 -0.148 0.000 0.277 52 Y C 1.231 176.994 175.900 -0.229 0.000 1.159 52 Y CA 2.847 60.844 58.100 -0.171 0.000 1.125 52 Y CB 0.476 38.764 38.460 -0.287 0.000 0.969 52 Y HN -0.568 7.869 8.280 0.262 0.000 0.492 53 F N -2.920 117.110 119.950 0.134 0.000 2.780 53 F HA -0.109 4.365 4.527 -0.087 0.000 0.299 53 F C -0.086 175.748 175.800 0.057 0.000 1.146 53 F CA 1.201 59.213 58.000 0.020 0.000 1.428 53 F CB 0.272 39.274 39.000 0.003 0.000 1.115 53 F HN -0.433 8.063 8.300 0.326 0.000 0.583 54 D N -2.677 117.853 120.400 0.217 0.000 2.723 54 D HA -0.387 4.432 4.640 0.130 -0.101 0.236 54 D C -1.452 174.989 176.300 0.235 0.000 1.138 54 D CA 1.313 55.412 54.000 0.164 0.000 0.676 54 D CB -1.474 39.379 40.800 0.089 0.000 1.069 54 D HN 0.086 8.373 8.370 0.194 0.199 0.430 55 F N -1.558 118.449 119.950 0.095 0.000 2.671 55 F HA 0.274 4.821 4.527 0.033 0.000 0.373 55 F C -1.750 174.084 175.800 0.057 0.000 1.122 55 F CA -1.721 56.310 58.000 0.051 0.000 1.082 55 F CB 3.711 42.716 39.000 0.008 0.000 1.399 55 F HN -0.680 7.746 8.300 0.372 0.096 0.509 56 S N 1.467 116.954 115.700 -0.356 0.000 2.473 56 S HA 0.242 4.717 4.470 0.009 0.000 0.307 56 S C -1.587 173.065 174.600 0.086 0.000 1.094 56 S CA -0.977 57.145 58.200 -0.131 0.000 1.070 56 S CB 1.854 64.898 63.200 -0.259 0.000 1.019 56 S HN -0.087 7.365 8.310 -1.431 0.000 0.480 57 V N 2.947 122.971 119.914 0.183 0.000 2.612 57 V HA 0.072 4.400 4.120 0.348 0.000 0.301 57 V C -0.920 175.284 176.094 0.183 0.000 1.046 57 V CA -1.378 61.092 62.300 0.283 0.000 0.946 57 V CB 1.158 33.224 31.823 0.404 0.000 1.003 57 V HN -0.247 8.218 8.190 0.151 -0.185 0.459 58 D N 3.601 124.118 120.400 0.194 0.000 2.193 58 D HA 0.078 4.772 4.640 0.089 0.000 0.244 58 D C 0.041 176.399 176.300 0.097 0.000 1.064 58 D CA -0.760 53.312 54.000 0.120 0.000 0.845 58 D CB 2.696 43.562 40.800 0.111 0.000 1.148 58 D HN 0.068 8.600 8.370 0.270 0.000 0.464 59 D N 4.808 125.247 120.400 0.064 0.000 2.221 59 D HA -0.217 4.446 4.640 0.038 0.000 0.204 59 D C 0.412 176.727 176.300 0.024 0.000 0.982 59 D CA 2.727 56.751 54.000 0.040 0.000 0.857 59 D CB 0.049 40.870 40.800 0.036 0.000 0.934 59 D HN 0.568 8.973 8.370 0.059 0.000 0.475 60 D N -3.884 116.537 120.400 0.035 0.000 2.328 60 D HA -0.018 4.630 4.640 0.014 0.000 0.226 60 D C -0.156 176.163 176.300 0.033 0.000 1.066 60 D CA 1.118 55.134 54.000 0.027 0.000 0.861 60 D CB 0.432 41.250 40.800 0.031 0.000 0.912 60 D HN -0.457 8.199 8.370 0.047 -0.258 0.521 61 E N 0.009 120.238 120.200 0.048 0.000 2.201 61 E HA -0.035 4.378 4.350 0.105 0.000 0.193 61 E C 0.298 176.878 176.600 -0.034 0.000 0.957 61 E CA 0.617 57.072 56.400 0.092 0.000 0.858 61 E CB 1.049 30.892 29.700 0.239 0.000 0.816 61 E HN -0.187 7.987 8.360 0.048 0.215 0.475 62 I N -4.453 116.013 120.570 -0.173 0.000 2.612 62 I HA 0.234 4.103 4.170 -0.501 0.000 0.295 62 I C -0.896 175.085 176.117 -0.227 0.000 1.011 62 I CA -1.383 59.685 61.300 -0.386 0.000 1.326 62 I CB 0.580 38.250 38.000 -0.549 0.000 1.427 62 I HN -0.816 7.329 8.210 -0.108 0.000 0.537 63 S N 1.217 116.743 115.700 -0.290 0.000 2.794 63 S HA 0.221 4.646 4.470 -0.075 0.000 0.299 63 S C 1.112 175.630 174.600 -0.137 0.000 1.179 63 S CA -1.627 56.483 58.200 -0.150 0.000 0.838 63 S CB 2.159 65.289 63.200 -0.117 0.000 1.206 63 S HN 0.230 8.254 8.310 -0.476 0.000 0.523 64 A N 0.628 123.434 122.820 -0.023 0.000 2.067 64 A HA -0.023 4.410 4.320 0.188 0.000 0.219 64 A C 1.022 178.600 177.584 -0.010 0.000 1.158 64 A CA 2.444 54.514 52.037 0.054 0.000 0.661 64 A CB -0.320 18.711 19.000 0.052 0.000 0.801 64 A HN 0.559 8.697 8.150 -0.019 0.000 0.452 65 Q N -6.317 113.435 119.800 -0.080 0.000 2.482 65 Q HA -0.154 4.218 4.340 -0.045 -0.059 0.209 65 Q C 0.372 176.271 176.000 -0.168 0.000 0.961 65 Q CA 1.426 57.176 55.803 -0.087 0.000 0.945 65 Q CB -0.698 27.995 28.738 -0.074 0.000 1.012 65 Q HN -0.323 7.856 8.270 -0.088 0.037 0.515 66 T N 0.716 115.058 114.554 -0.353 0.000 3.067 66 T HA -0.073 4.068 4.350 -0.348 0.000 0.261 66 T C -0.440 173.871 174.700 -0.647 0.000 1.110 66 T CA 2.985 64.731 62.100 -0.590 0.000 1.113 66 T CB 0.555 68.826 68.868 -0.995 0.000 0.917 66 T HN -0.412 7.403 8.240 -0.368 0.204 0.499 67 F N -3.327 116.597 119.950 -0.043 0.000 2.683 67 F HA 0.348 4.866 4.527 -0.016 0.000 0.306 67 F C 0.109 175.900 175.800 -0.015 0.000 1.102 67 F CA -1.245 56.738 58.000 -0.028 0.000 1.244 67 F CB 0.621 39.598 39.000 -0.038 0.000 1.029 67 F HN -0.737 7.283 8.300 -0.199 0.161 0.545 68 E N -0.233 120.017 120.200 0.084 0.000 2.152 68 E HA -0.210 4.187 4.350 0.077 0.000 0.192 68 E C -0.060 176.572 176.600 0.054 0.000 0.983 68 E CA 2.854 59.290 56.400 0.060 0.000 0.818 68 E CB 0.132 29.843 29.700 0.019 0.000 0.758 68 E HN -0.131 8.056 8.360 0.001 0.174 0.467 69 T N -3.651 110.933 114.554 0.050 0.000 2.786 69 T HA 0.124 4.718 4.350 0.053 -0.212 0.316 69 T C -1.108 173.625 174.700 0.055 0.000 1.503 69 T CA -1.642 60.487 62.100 0.047 0.000 1.019 69 T CB 2.952 71.837 68.868 0.028 0.000 1.415 69 T HN -0.900 7.357 8.240 0.038 0.006 0.496 70 L N 3.136 124.392 121.223 0.054 0.000 2.012 70 L HA -0.270 4.117 4.340 0.078 0.000 0.210 70 L C 0.997 177.902 176.870 0.057 0.000 1.073 70 L CA 3.292 58.168 54.840 0.060 0.000 0.748 70 L CB -0.067 42.020 42.059 0.047 0.000 0.891 70 L HN 0.580 8.837 8.230 0.046 0.000 0.431 71 G N -3.784 105.040 108.800 0.040 0.000 2.442 71 G HA2 -0.366 3.618 3.960 0.040 0.000 0.219 71 G HA3 -0.366 3.608 3.960 0.024 0.000 0.219 71 G C 1.365 176.285 174.900 0.034 0.000 1.141 71 G CA 2.339 47.460 45.100 0.035 0.000 0.763 71 G HN 0.288 8.513 8.290 0.034 0.086 0.554 72 S N 3.025 118.738 115.700 0.022 0.000 2.355 72 S HA -0.307 4.162 4.470 -0.002 0.000 0.222 72 S C 1.725 176.340 174.600 0.024 0.000 1.031 72 S CA 3.794 61.995 58.200 0.001 0.000 0.993 72 S CB -0.168 63.013 63.200 -0.032 0.000 0.859 72 S HN -0.832 7.475 8.310 0.022 0.017 0.453 73 L N 1.937 123.183 121.223 0.039 0.000 2.079 73 L HA -0.290 4.126 4.340 0.071 -0.034 0.210 73 L C 1.119 178.114 176.870 0.208 0.000 1.081 73 L CA 2.959 57.871 54.840 0.120 0.000 0.752 73 L CB -0.545 41.604 42.059 0.151 0.000 0.896 73 L HN -0.663 7.586 8.230 0.032 0.000 0.433 74 A N -1.309 121.590 122.820 0.131 0.000 1.933 74 A HA -0.285 4.115 4.320 0.132 0.000 0.218 74 A C 2.100 179.732 177.584 0.081 0.000 1.175 74 A CA 2.804 54.909 52.037 0.113 0.000 0.628 74 A CB -0.729 18.327 19.000 0.093 0.000 0.814 74 A HN -0.253 7.871 8.150 0.102 0.088 0.444 75 L N -1.112 120.155 121.223 0.073 0.000 2.046 75 L HA -0.369 3.995 4.340 0.040 0.000 0.208 75 L C 1.144 178.063 176.870 0.083 0.000 1.077 75 L CA 3.039 57.910 54.840 0.051 0.000 0.747 75 L CB -0.177 41.892 42.059 0.017 0.000 0.896 75 L HN -0.102 7.981 8.230 0.069 0.188 0.432 76 F N 0.222 120.159 119.950 -0.020 0.000 2.095 76 F HA -0.346 4.213 4.527 0.054 0.000 0.298 76 F C 1.364 177.215 175.800 0.084 0.000 1.104 76 F CA 2.951 60.970 58.000 0.032 0.000 1.232 76 F CB -0.292 38.676 39.000 -0.054 0.000 0.987 76 F HN -0.228 8.140 8.300 0.229 0.070 0.475 77 V N -1.493 118.059 119.914 -0.603 0.000 2.548 77 V HA -0.532 2.847 4.120 -1.234 0.000 0.249 77 V C 1.543 177.294 176.094 -0.572 0.000 1.055 77 V CA 4.298 66.107 62.300 -0.818 0.000 1.065 77 V CB -0.545 30.939 31.823 -0.564 0.000 0.681 77 V HN -0.413 7.672 8.190 -0.175 0.000 0.462 78 E N 1.568 121.643 120.200 -0.208 0.000 2.028 78 E HA -0.325 4.133 4.350 0.181 0.000 0.191 78 E C 2.040 178.587 176.600 -0.087 0.000 0.988 78 E CA 3.031 59.424 56.400 -0.012 0.000 0.799 78 E CB 0.052 29.791 29.700 0.066 0.000 0.755 78 E HN 0.034 8.210 8.360 -0.116 0.114 0.447 79 H N -2.101 116.874 119.070 -0.158 0.000 2.524 79 H HA -0.049 4.562 4.556 -0.085 -0.106 0.282 79 H C 1.137 176.368 175.328 -0.161 0.000 1.016 79 H CA 2.087 58.066 56.048 -0.115 0.000 1.270 79 H CB 0.129 29.858 29.762 -0.055 0.000 1.394 79 H HN -0.054 8.297 8.280 0.118 0.000 0.568 80 K N -1.223 118.818 120.400 -0.598 0.000 2.029 80 K HA -0.153 3.690 4.320 -0.794 0.000 0.205 80 K C 1.859 178.043 176.600 -0.694 0.000 1.042 80 K CA 1.612 57.473 56.287 -0.710 0.000 0.949 80 K CB 0.216 32.315 32.500 -0.668 0.000 0.740 80 K HN -0.763 7.064 8.250 -0.422 0.169 0.442 81 L N -3.457 117.295 121.223 -0.786 0.000 2.044 81 L HA -0.168 3.596 4.340 -0.961 0.000 0.205 81 L C 1.079 177.700 176.870 -0.415 0.000 1.075 81 L CA 1.960 56.355 54.840 -0.741 0.000 0.747 81 L CB 0.316 41.907 42.059 -0.781 0.000 0.903 81 L HN -0.625 7.129 8.230 -0.793 0.000 0.435 82 S N -2.846 112.660 115.700 -0.324 0.000 2.452 82 S HA 0.098 4.344 4.470 -0.374 0.000 0.284 82 S C -1.487 172.995 174.600 -0.197 0.000 1.171 82 S CA -0.822 57.217 58.200 -0.268 0.000 1.064 82 S CB 0.812 63.926 63.200 -0.144 0.000 0.967 82 S HN -0.447 7.663 8.310 -0.333 0.000 0.484 83 H N 0.000 119.007 119.070 -0.105 0.000 2.539 83 H HA 0.000 4.512 4.556 -0.073 0.000 0.296 83 H CA 0.000 56.003 56.048 -0.074 0.000 1.023 83 H CB 0.000 29.717 29.762 -0.075 0.000 1.292 83 H HN 0.000 7.769 8.280 -0.851 0.000 0.496