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 1hoc_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1 I C 0.000 176.213 176.117 0.160 0.000 1.063 1 I CA 0.000 61.342 61.300 0.070 0.000 1.566 1 I CB 0.000 38.006 38.000 0.010 0.000 1.214 2 Q N 6.095 125.992 119.800 0.161 0.000 2.278 2 Q HA 0.469 4.809 4.340 0.000 0.000 0.257 2 Q C -1.216 174.920 176.000 0.228 0.000 0.928 2 Q CA -0.709 55.238 55.803 0.240 0.000 0.932 2 Q CB 2.070 30.911 28.738 0.172 0.000 1.221 2 Q HN 0.335 8.605 8.270 0.000 0.000 0.434 3 K N 1.439 122.028 120.400 0.316 0.000 2.159 3 K HA 0.354 4.674 4.320 0.000 0.000 0.266 3 K C -0.492 176.276 176.600 0.279 0.000 0.975 3 K CA -0.425 56.010 56.287 0.247 0.000 0.865 3 K CB 1.589 34.215 32.500 0.211 0.000 1.087 3 K HN 0.418 8.668 8.250 0.000 0.000 0.446 4 T N 4.638 119.309 114.554 0.196 0.000 2.817 4 T HA 0.234 4.585 4.350 0.000 0.000 0.293 4 T C -2.391 172.377 174.700 0.114 0.000 0.964 4 T CA -1.538 60.663 62.100 0.168 0.000 1.085 4 T CB 0.876 69.821 68.868 0.129 0.000 0.921 4 T HN 0.312 8.552 8.240 0.000 0.000 0.502 5 P HA 0.136 4.556 4.420 0.000 0.000 0.271 5 P C -0.667 176.631 177.300 -0.004 0.000 1.216 5 P CA -0.307 62.781 63.100 -0.020 0.000 0.771 5 P CB 0.487 32.051 31.700 -0.226 0.000 0.864 6 Q N 2.970 122.773 119.800 0.005 0.000 2.431 6 Q HA 0.375 4.715 4.340 0.000 0.000 0.249 6 Q C 0.036 176.017 176.000 -0.031 0.000 1.025 6 Q CA -0.366 55.437 55.803 0.000 0.000 0.835 6 Q CB 0.935 29.683 28.738 0.016 0.000 1.207 6 Q HN 0.494 8.764 8.270 0.000 0.000 0.490 7 I N 1.680 122.244 120.570 -0.011 0.000 2.472 7 I HA 0.223 4.393 4.170 0.000 0.000 0.290 7 I C 0.359 176.526 176.117 0.084 0.000 1.016 7 I CA -0.297 61.008 61.300 0.008 0.000 1.348 7 I CB 0.755 38.754 38.000 -0.002 0.000 1.417 7 I HN 0.244 8.454 8.210 0.000 0.000 0.521 8 Q N 4.998 124.898 119.800 0.167 0.000 2.285 8 Q HA 0.496 4.836 4.340 0.000 0.000 0.269 8 Q C -1.465 174.749 176.000 0.355 0.000 1.030 8 Q CA -0.694 55.279 55.803 0.283 0.000 0.788 8 Q CB 3.329 32.289 28.738 0.370 0.000 1.266 8 Q HN 0.434 8.704 8.270 0.000 0.000 0.438 9 V N 3.863 123.966 119.914 0.314 0.000 2.435 9 V HA 0.622 4.742 4.120 0.000 0.000 0.290 9 V C -0.856 175.501 176.094 0.437 0.000 1.030 9 V CA -0.497 61.945 62.300 0.237 0.000 0.881 9 V CB 0.284 32.213 31.823 0.176 0.000 0.983 9 V HN 0.751 8.941 8.190 0.000 0.000 0.445 10 Y N 1.522 121.871 120.300 0.081 0.000 2.750 10 Y HA 0.761 5.311 4.550 0.000 0.000 0.335 10 Y C -0.411 175.416 175.900 -0.123 0.000 1.252 10 Y CA -1.299 56.872 58.100 0.118 0.000 1.064 10 Y CB 1.019 39.549 38.460 0.117 0.000 1.321 10 Y HN 0.551 8.831 8.280 0.000 0.000 0.451 11 S N 0.573 116.330 115.700 0.095 0.000 2.549 11 S HA 0.483 4.953 4.470 0.000 0.000 0.297 11 S C 0.604 175.221 174.600 0.029 0.000 1.115 11 S CA -0.588 57.584 58.200 -0.048 0.000 1.059 11 S CB 2.322 65.579 63.200 0.093 0.000 1.046 11 S HN 1.023 9.333 8.310 0.000 0.000 0.506 12 R N 0.869 121.300 120.500 -0.115 0.000 2.070 12 R HA -0.059 4.281 4.340 0.000 0.000 0.233 12 R C 0.132 176.207 176.300 -0.375 0.000 1.137 12 R CA 1.259 57.196 56.100 -0.272 0.000 0.945 12 R CB -0.254 29.776 30.300 -0.450 0.000 0.845 12 R HN 0.786 9.056 8.270 0.000 0.000 0.430 13 H N 0.330 119.430 119.070 0.049 0.000 2.472 13 H HA 0.283 4.839 4.556 0.000 0.000 0.338 13 H C -2.297 173.082 175.328 0.085 0.000 1.133 13 H CA -2.910 53.167 56.048 0.049 0.000 1.216 13 H CB 1.202 30.972 29.762 0.013 0.000 1.497 13 H HN 0.114 8.394 8.280 0.000 0.000 0.500 14 P HA -0.015 4.405 4.420 0.000 0.000 0.258 14 P C -2.298 175.107 177.300 0.176 0.000 1.187 14 P CA -0.749 62.458 63.100 0.178 0.000 0.767 14 P CB -0.416 31.362 31.700 0.129 0.000 0.770 15 P HA 0.075 4.495 4.420 0.000 0.000 0.267 15 P C -0.452 176.923 177.300 0.125 0.000 1.201 15 P CA 0.459 63.690 63.100 0.218 0.000 0.775 15 P CB 0.642 32.623 31.700 0.467 0.000 0.854 16 E N 0.854 121.093 120.200 0.064 0.000 2.406 16 E HA 0.136 4.486 4.350 0.000 0.000 0.297 16 E C -0.842 175.758 176.600 -0.001 0.000 0.917 16 E CA -0.594 55.826 56.400 0.033 0.000 0.795 16 E CB 0.902 30.612 29.700 0.016 0.000 1.285 16 E HN 0.343 8.703 8.360 0.000 0.000 0.400 17 N N 1.780 120.493 118.700 0.020 0.000 2.356 17 N HA -0.011 4.729 4.740 0.000 0.000 0.252 17 N C 0.982 176.481 175.510 -0.019 0.000 1.241 17 N CA 2.241 55.297 53.050 0.010 0.000 0.861 17 N CB 0.990 39.496 38.487 0.032 0.000 1.075 17 N HN 0.905 9.285 8.380 0.000 0.000 0.461 18 G N 1.782 110.561 108.800 -0.035 0.000 2.377 18 G HA2 -0.333 3.627 3.960 0.000 0.000 0.250 18 G HA3 -0.333 3.627 3.960 0.000 0.000 0.250 18 G C 0.327 175.185 174.900 -0.071 0.000 1.039 18 G CA 0.651 45.725 45.100 -0.042 0.000 0.625 18 G HN 0.643 8.933 8.290 0.000 0.000 0.526 19 K N 1.913 122.262 120.400 -0.085 0.000 2.276 19 K HA 0.468 4.788 4.320 0.000 0.000 0.283 19 K C -2.184 174.324 176.600 -0.153 0.000 1.044 19 K CA -1.842 54.386 56.287 -0.099 0.000 0.944 19 K CB 0.901 33.354 32.500 -0.079 0.000 1.012 19 K HN 0.006 8.256 8.250 0.000 0.000 0.472 20 P HA 0.008 4.428 4.420 0.000 0.000 0.266 20 P C -0.894 176.327 177.300 -0.132 0.000 1.193 20 P CA 0.238 63.255 63.100 -0.138 0.000 0.770 20 P CB 0.541 32.190 31.700 -0.085 0.000 0.836 21 N N 1.463 120.079 118.700 -0.140 0.000 3.308 21 N HA 0.494 5.234 4.740 0.000 0.000 0.276 21 N C -1.910 173.660 175.510 0.100 0.000 1.533 21 N CA -0.501 52.528 53.050 -0.035 0.000 0.878 21 N CB 0.993 39.360 38.487 -0.201 0.000 1.566 21 N HN 0.191 8.571 8.380 0.000 0.000 0.546 22 I N 1.494 122.173 120.570 0.182 0.000 2.534 22 I HA 0.377 4.547 4.170 0.000 0.000 0.288 22 I C -0.905 175.178 176.117 -0.056 0.000 1.077 22 I CA -0.668 60.695 61.300 0.105 0.000 1.051 22 I CB 1.560 39.559 38.000 -0.002 0.000 1.234 22 I HN 0.400 8.610 8.210 0.000 0.000 0.425 23 L N 7.277 128.309 121.223 -0.318 0.000 2.281 23 L HA 0.391 4.731 4.340 0.000 0.000 0.285 23 L C -0.596 175.967 176.870 -0.512 0.000 1.074 23 L CA -0.321 54.046 54.840 -0.789 0.000 0.817 23 L CB 0.629 41.947 42.059 -1.234 0.000 1.168 23 L HN 0.609 8.839 8.230 0.000 0.000 0.434 24 N N 3.111 121.431 118.700 -0.633 0.000 2.473 24 N HA 0.282 5.022 4.740 0.000 0.000 0.291 24 N C -0.948 174.233 175.510 -0.550 0.000 1.083 24 N CA -0.255 52.395 53.050 -0.666 0.000 0.951 24 N CB 1.759 39.534 38.487 -1.187 0.000 1.164 24 N HN 0.501 8.881 8.380 0.000 0.000 0.480 25 c N 4.072 122.519 118.600 -0.255 0.000 2.801 25 c HA 0.311 4.881 4.570 0.000 0.000 0.296 25 c C -1.085 173.083 174.090 0.130 0.000 1.054 25 c CA -0.789 55.496 56.329 -0.073 0.000 1.442 25 c CB -1.564 40.895 42.510 -0.084 0.000 1.860 25 c HN 0.651 8.881 8.230 0.000 0.000 0.459 26 Y N 5.612 125.956 120.300 0.074 0.000 2.556 26 Y HA 0.543 5.093 4.550 0.000 0.000 0.352 26 Y C -0.014 175.964 175.900 0.130 0.000 1.006 26 Y CA -0.092 58.103 58.100 0.158 0.000 1.277 26 Y CB 0.620 39.272 38.460 0.321 0.000 1.136 26 Y HN 0.516 8.796 8.280 0.000 0.000 0.523 27 V N 6.188 126.039 119.914 -0.105 0.000 2.509 27 V HA 0.535 4.655 4.120 0.000 0.000 0.284 27 V C 0.319 176.316 176.094 -0.162 0.000 1.047 27 V CA -0.241 61.948 62.300 -0.185 0.000 0.952 27 V CB 1.350 33.026 31.823 -0.246 0.000 0.988 27 V HN 0.834 9.024 8.190 0.000 0.000 0.469 28 T N 2.131 116.652 114.554 -0.055 0.000 2.787 28 T HA 0.431 4.781 4.350 0.000 0.000 0.297 28 T C -0.312 174.555 174.700 0.279 0.000 1.221 28 T CA -0.378 61.784 62.100 0.103 0.000 1.006 28 T CB 1.639 70.379 68.868 -0.213 0.000 1.328 28 T HN 0.592 8.832 8.240 0.000 0.000 0.509 29 Q N -0.342 119.596 119.800 0.230 0.000 2.450 29 Q HA -0.162 4.178 4.340 0.000 0.000 0.255 29 Q C -0.367 175.787 176.000 0.256 0.000 1.003 29 Q CA 1.061 56.974 55.803 0.184 0.000 1.097 29 Q CB -1.917 26.896 28.738 0.124 0.000 1.544 29 Q HN 0.544 8.814 8.270 0.000 0.000 0.531 30 F N -2.288 117.690 119.950 0.046 0.000 2.410 30 F HA 0.857 5.384 4.527 0.000 0.000 0.324 30 F C 0.355 176.323 175.800 0.279 0.000 1.093 30 F CA -0.952 57.048 58.000 -0.001 0.000 1.028 30 F CB 1.062 39.816 39.000 -0.409 0.000 1.309 30 F HN 0.060 8.360 8.300 0.000 0.000 0.499 31 H N -0.077 119.220 119.070 0.379 0.000 3.136 31 H HA 0.221 4.777 4.556 0.000 0.000 0.313 31 H C -3.132 172.491 175.328 0.492 0.000 1.103 31 H CA -1.226 55.063 56.048 0.402 0.000 1.437 31 H CB 2.403 32.307 29.762 0.236 0.000 2.063 31 H HN 0.423 8.703 8.280 0.000 0.000 0.495 32 P HA 0.099 4.519 4.420 0.000 0.000 0.280 32 P C -2.211 175.046 177.300 -0.072 0.000 1.278 32 P CA -0.848 62.130 63.100 -0.204 0.000 0.787 32 P CB 0.308 31.973 31.700 -0.059 0.000 1.163 33 P HA -0.076 4.344 4.420 0.000 0.000 0.222 33 P C 0.719 178.013 177.300 -0.010 0.000 1.153 33 P CA 1.236 63.975 63.100 -0.601 0.000 0.798 33 P CB -0.394 30.706 31.700 -0.999 0.000 0.796 34 H N 0.367 119.430 119.070 -0.011 0.000 2.964 34 H HA 0.202 4.758 4.556 0.000 0.000 0.328 34 H C -0.426 175.009 175.328 0.179 0.000 1.030 34 H CA 0.448 56.520 56.048 0.042 0.000 1.445 34 H CB 0.229 29.982 29.762 -0.014 0.000 1.449 34 H HN -0.082 8.198 8.280 0.000 0.000 0.581 35 I N 3.498 123.932 120.570 -0.226 0.000 2.984 35 I HA 0.217 4.387 4.170 0.000 0.000 0.303 35 I C -1.577 174.349 176.117 -0.318 0.000 1.381 35 I CA -0.506 60.694 61.300 -0.167 0.000 0.988 35 I CB 2.373 40.212 38.000 -0.268 0.000 1.307 35 I HN 0.738 8.948 8.210 0.000 0.000 0.460 36 E N 5.945 126.014 120.200 -0.217 0.000 2.256 36 E HA 0.651 5.001 4.350 0.000 0.000 0.268 36 E C -1.811 174.700 176.600 -0.148 0.000 0.877 36 E CA -0.568 55.722 56.400 -0.184 0.000 0.757 36 E CB 1.711 31.339 29.700 -0.120 0.000 1.183 36 E HN 0.570 8.930 8.360 0.000 0.000 0.418 37 I N 3.149 123.640 120.570 -0.132 0.000 2.582 37 I HA 0.311 4.481 4.170 0.000 0.000 0.292 37 I C -0.704 175.355 176.117 -0.097 0.000 1.066 37 I CA -0.716 60.514 61.300 -0.118 0.000 1.053 37 I CB 2.189 40.117 38.000 -0.120 0.000 1.241 37 I HN 0.444 8.654 8.210 0.000 0.000 0.421 38 Q N 5.890 125.636 119.800 -0.090 0.000 2.323 38 Q HA 0.565 4.905 4.340 0.000 0.000 0.271 38 Q C -1.193 174.754 176.000 -0.088 0.000 1.048 38 Q CA -0.859 54.896 55.803 -0.079 0.000 0.792 38 Q CB 3.380 32.079 28.738 -0.066 0.000 1.280 38 Q HN 0.462 8.732 8.270 0.000 0.000 0.441 39 M N 3.318 122.868 119.600 -0.084 0.000 2.264 39 M HA 0.553 5.033 4.480 0.000 0.000 0.352 39 M C -0.842 175.423 176.300 -0.057 0.000 1.173 39 M CA -0.224 55.023 55.300 -0.088 0.000 1.075 39 M CB 0.825 33.365 32.600 -0.099 0.000 1.621 39 M HN 0.571 8.861 8.290 0.000 0.000 0.457 40 L N 2.694 123.888 121.223 -0.048 0.000 2.415 40 L HA 0.654 4.994 4.340 0.000 0.000 0.256 40 L C -0.862 176.009 176.870 0.003 0.000 1.010 40 L CA -1.051 53.771 54.840 -0.030 0.000 0.826 40 L CB 2.572 44.589 42.059 -0.070 0.000 1.405 40 L HN 0.597 8.827 8.230 0.000 0.000 0.410 41 K N 0.380 120.766 120.400 -0.023 0.000 2.581 41 K HA 0.488 4.808 4.320 0.000 0.000 0.249 41 K C -0.640 175.885 176.600 -0.126 0.000 0.966 41 K CA -0.471 55.726 56.287 -0.151 0.000 0.811 41 K CB 1.247 33.645 32.500 -0.170 0.000 1.223 41 K HN 0.472 8.722 8.250 0.000 0.000 0.438 42 N N 2.794 121.413 118.700 -0.135 0.000 2.747 42 N HA -0.183 4.557 4.740 0.000 0.000 0.249 42 N C 0.719 176.221 175.510 -0.014 0.000 1.107 42 N CA 1.806 54.820 53.050 -0.059 0.000 0.707 42 N CB -1.456 36.995 38.487 -0.061 0.000 1.054 42 N HN 1.452 9.832 8.380 0.000 0.000 0.555 43 G N -1.597 107.203 108.800 -0.000 0.000 2.184 43 G HA2 -0.379 3.581 3.960 0.000 0.000 0.264 43 G HA3 -0.379 3.581 3.960 0.000 0.000 0.264 43 G C 0.051 174.950 174.900 -0.001 0.000 0.975 43 G CA 1.023 46.130 45.100 0.012 0.000 0.642 43 G HN 0.551 8.841 8.290 0.000 0.000 0.536 44 K N 0.228 120.623 120.400 -0.008 0.000 2.164 44 K HA 0.480 4.800 4.320 0.000 0.000 0.258 44 K C 0.322 176.918 176.600 -0.005 0.000 0.951 44 K CA -0.827 55.457 56.287 -0.005 0.000 0.844 44 K CB 1.472 33.972 32.500 0.000 0.000 1.099 44 K HN 0.094 8.344 8.250 0.000 0.000 0.435 45 K N 3.968 124.364 120.400 -0.006 0.000 2.402 45 K HA 0.073 4.393 4.320 0.000 0.000 0.285 45 K C -0.324 176.276 176.600 0.000 0.000 1.054 45 K CA -0.098 56.183 56.287 -0.010 0.000 1.001 45 K CB 0.193 32.684 32.500 -0.013 0.000 0.946 45 K HN 0.554 8.803 8.250 0.000 0.000 0.473 46 I N 8.817 129.389 120.570 0.003 0.000 2.664 46 I HA -0.061 4.109 4.170 0.000 0.000 0.284 46 I C -0.995 175.120 176.117 -0.003 0.000 1.154 46 I CA -1.250 60.060 61.300 0.015 0.000 1.402 46 I CB 0.756 38.764 38.000 0.014 0.000 1.395 46 I HN 0.651 8.861 8.210 0.000 0.000 0.545 47 P HA -0.161 4.259 4.420 0.000 0.000 0.215 47 P C 0.286 177.577 177.300 -0.016 0.000 1.157 47 P CA 1.268 64.365 63.100 -0.005 0.000 0.863 47 P CB 0.214 31.916 31.700 0.003 0.000 0.787 48 K N 0.669 121.060 120.400 -0.015 0.000 2.281 48 K HA 0.441 4.761 4.320 0.000 0.000 0.272 48 K C -1.340 175.232 176.600 -0.048 0.000 1.048 48 K CA -0.572 55.699 56.287 -0.026 0.000 0.898 48 K CB 0.615 33.108 32.500 -0.013 0.000 1.128 48 K HN -0.219 8.031 8.250 0.000 0.000 0.460 49 V N 3.668 123.537 119.914 -0.075 0.000 2.735 49 V HA 0.429 4.549 4.120 0.000 0.000 0.310 49 V C -0.771 175.219 176.094 -0.173 0.000 1.061 49 V CA -0.844 61.381 62.300 -0.125 0.000 0.913 49 V CB 2.074 33.826 31.823 -0.118 0.000 1.005 49 V HN 0.729 8.919 8.190 0.000 0.000 0.428 50 E N 3.894 123.903 120.200 -0.318 0.000 2.186 50 E HA 0.451 4.801 4.350 0.000 0.000 0.255 50 E C -0.989 175.307 176.600 -0.506 0.000 0.881 50 E CA -0.393 55.776 56.400 -0.386 0.000 0.752 50 E CB 1.921 31.369 29.700 -0.419 0.000 1.176 50 E HN 0.592 8.952 8.360 0.000 0.000 0.421 51 M N 1.574 121.035 119.600 -0.231 0.000 2.250 51 M HA 0.089 4.569 4.480 0.000 0.000 0.344 51 M C 1.244 177.529 176.300 -0.026 0.000 1.150 51 M CA 0.030 55.255 55.300 -0.124 0.000 1.147 51 M CB 1.049 33.606 32.600 -0.071 0.000 1.498 51 M HN 0.443 8.733 8.290 0.000 0.000 0.461 52 S N 1.786 117.521 115.700 0.057 0.000 2.206 52 S HA 0.237 4.707 4.470 0.000 0.000 0.233 52 S C 0.268 174.928 174.600 0.100 0.000 1.255 52 S CA -0.712 57.559 58.200 0.118 0.000 1.010 52 S CB 0.035 63.348 63.200 0.187 0.000 0.970 52 S HN 0.693 9.003 8.310 0.000 0.000 0.437 53 D N 0.223 120.701 120.400 0.131 0.000 2.079 53 D HA 0.068 4.708 4.640 0.000 0.000 0.236 53 D C 0.002 176.346 176.300 0.073 0.000 1.333 53 D CA 0.568 54.627 54.000 0.098 0.000 0.934 53 D CB -0.027 40.848 40.800 0.124 0.000 1.380 53 D HN 0.454 8.824 8.370 0.000 0.000 0.541 54 M N 0.283 119.908 119.600 0.042 0.000 5.318 54 M HA 0.113 4.593 4.480 0.000 0.000 0.624 54 M C -1.079 175.253 176.300 0.052 0.000 2.360 54 M CA 0.027 55.346 55.300 0.032 0.000 0.348 54 M CB 0.571 33.171 32.600 0.000 0.000 1.458 54 M HN 0.147 8.437 8.290 0.000 0.000 0.671 55 S N 0.334 115.982 115.700 -0.087 0.000 2.758 55 S HA 1.002 5.472 4.470 0.000 0.000 0.292 55 S C -0.581 173.752 174.600 -0.444 0.000 1.131 55 S CA -0.380 57.657 58.200 -0.272 0.000 0.997 55 S CB 0.869 63.887 63.200 -0.304 0.000 1.111 55 S HN 0.503 8.813 8.310 0.000 0.000 0.552 56 F N -0.784 118.864 119.950 -0.504 0.000 3.049 56 F HA 0.865 5.392 4.527 0.000 0.000 0.329 56 F C -0.388 175.297 175.800 -0.191 0.000 1.208 56 F CA -0.839 56.847 58.000 -0.523 0.000 0.956 56 F CB 0.714 39.362 39.000 -0.587 0.000 1.469 56 F HN 0.576 8.876 8.300 0.000 0.000 0.516 57 S N -0.873 114.933 115.700 0.177 0.000 2.794 57 S HA 0.441 4.911 4.470 0.000 0.000 0.299 57 S C 0.138 174.681 174.600 -0.095 0.000 1.179 57 S CA -0.933 57.317 58.200 0.083 0.000 0.838 57 S CB 1.643 64.962 63.200 0.197 0.000 1.206 57 S HN 0.595 8.905 8.310 0.000 0.000 0.523 58 K N 1.409 121.696 120.400 -0.188 0.000 2.127 58 K HA -0.159 4.161 4.320 0.000 0.000 0.208 58 K C 1.104 177.404 176.600 -0.499 0.000 1.047 58 K CA 2.115 58.190 56.287 -0.352 0.000 0.927 58 K CB -0.745 31.635 32.500 -0.200 0.000 0.716 58 K HN 0.866 9.116 8.250 0.000 0.000 0.450 59 D N -1.802 118.437 120.400 -0.268 0.000 2.328 59 D HA -0.105 4.535 4.640 0.000 0.000 0.221 59 D C -0.005 176.274 176.300 -0.036 0.000 1.072 59 D CA -0.204 53.711 54.000 -0.140 0.000 0.850 59 D CB -0.383 40.408 40.800 -0.015 0.000 0.922 59 D HN 0.292 8.662 8.370 0.000 0.000 0.516 60 W N 0.591 121.838 121.300 -0.088 0.000 2.303 60 W HA -0.268 4.392 4.660 0.000 0.000 0.267 60 W C 0.206 176.428 176.519 -0.494 0.000 1.054 60 W CA 0.507 57.663 57.345 -0.314 0.000 0.501 60 W CB -2.753 26.462 29.460 -0.408 0.000 2.076 60 W HN 0.181 8.361 8.180 0.000 0.000 1.317 61 S N 0.245 115.858 115.700 -0.144 0.000 2.584 61 S HA 0.690 5.160 4.470 0.000 0.000 0.273 61 S C -0.012 174.383 174.600 -0.342 0.000 1.311 61 S CA -0.878 57.187 58.200 -0.224 0.000 1.034 61 S CB 1.089 64.270 63.200 -0.031 0.000 0.939 61 S HN 0.062 8.372 8.310 0.000 0.000 0.513 62 F N 1.172 120.917 119.950 -0.341 0.000 2.368 62 F HA 0.578 5.105 4.527 0.000 0.000 0.308 62 F C 0.317 175.867 175.800 -0.417 0.000 1.198 62 F CA -0.486 57.165 58.000 -0.583 0.000 1.130 62 F CB 0.431 38.834 39.000 -0.996 0.000 1.300 62 F HN 0.788 9.088 8.300 0.000 0.000 0.537 63 Y N -1.548 118.828 120.300 0.128 0.000 2.624 63 Y HA 0.804 5.354 4.550 0.000 0.000 0.334 63 Y C -1.657 174.459 175.900 0.360 0.000 1.155 63 Y CA -2.074 56.205 58.100 0.298 0.000 1.046 63 Y CB 1.129 39.692 38.460 0.172 0.000 1.316 63 Y HN 0.474 8.754 8.280 0.000 0.000 0.457 64 I N 2.752 123.670 120.570 0.580 0.000 2.787 64 I HA 0.330 4.500 4.170 0.000 0.000 0.294 64 I C -1.710 174.658 176.117 0.418 0.000 1.365 64 I CA -0.821 60.735 61.300 0.427 0.000 1.029 64 I CB 2.685 40.855 38.000 0.284 0.000 1.313 64 I HN 0.733 8.943 8.210 0.000 0.000 0.431 65 L N 5.268 126.713 121.223 0.371 0.000 2.325 65 L HA 0.800 5.141 4.340 0.000 0.000 0.281 65 L C -0.346 176.624 176.870 0.167 0.000 1.004 65 L CA -0.282 54.751 54.840 0.322 0.000 0.823 65 L CB 1.536 43.761 42.059 0.276 0.000 1.236 65 L HN 0.771 9.001 8.230 0.000 0.000 0.415 66 A N 3.180 126.044 122.820 0.074 0.000 2.320 66 A HA 0.827 5.147 4.320 0.000 0.000 0.334 66 A C -1.319 176.223 177.584 -0.070 0.000 1.147 66 A CA -0.350 51.642 52.037 -0.075 0.000 0.820 66 A CB 1.077 20.019 19.000 -0.098 0.000 1.218 66 A HN 0.935 9.085 8.150 0.000 0.000 0.482 67 H N -1.970 117.036 119.070 -0.107 0.000 3.064 67 H HA 0.829 5.385 4.556 0.000 0.000 0.352 67 H C -0.827 174.424 175.328 -0.128 0.000 1.260 67 H CA -0.265 55.691 56.048 -0.153 0.000 1.160 67 H CB 1.527 31.203 29.762 -0.143 0.000 1.879 67 H HN 0.634 8.914 8.280 0.000 0.000 0.544 68 T N 0.665 115.208 114.554 -0.018 0.000 2.932 68 T HA 0.209 4.559 4.350 0.000 0.000 0.318 68 T C -1.291 173.415 174.700 0.011 0.000 1.265 68 T CA -0.888 61.198 62.100 -0.023 0.000 1.036 68 T CB 1.464 70.288 68.868 -0.072 0.000 1.209 68 T HN 0.661 8.901 8.240 0.000 0.000 0.484 69 E N 2.454 122.687 120.200 0.054 0.000 2.360 69 E HA 0.437 4.787 4.350 0.000 0.000 0.269 69 E C -0.691 175.995 176.600 0.142 0.000 1.022 69 E CA 0.150 56.600 56.400 0.084 0.000 0.887 69 E CB 0.663 30.395 29.700 0.053 0.000 0.990 69 E HN 0.490 8.850 8.360 0.000 0.000 0.426 70 F N -1.455 118.394 119.950 -0.167 0.000 2.665 70 F HA 0.337 4.864 4.527 0.000 0.000 0.308 70 F C -1.114 174.559 175.800 -0.211 0.000 1.112 70 F CA -1.119 56.742 58.000 -0.231 0.000 0.972 70 F CB 1.060 39.783 39.000 -0.463 0.000 1.295 70 F HN 0.004 8.304 8.300 0.000 0.000 0.440 71 T N 5.017 119.331 114.554 -0.400 0.000 2.832 71 T HA 0.431 4.781 4.350 0.000 0.000 0.313 71 T C -2.675 171.723 174.700 -0.504 0.000 1.035 71 T CA -1.152 60.681 62.100 -0.446 0.000 0.950 71 T CB 0.616 69.390 68.868 -0.157 0.000 0.984 71 T HN 0.407 8.647 8.240 0.000 0.000 0.486 72 P HA 0.218 4.638 4.420 0.000 0.000 0.267 72 P C -0.086 177.239 177.300 0.042 0.000 1.201 72 P CA -0.001 62.874 63.100 -0.374 0.000 0.775 72 P CB 0.455 32.000 31.700 -0.259 0.000 0.854 73 T N -2.713 112.017 114.554 0.294 0.000 2.769 73 T HA 0.312 4.662 4.350 0.000 0.000 0.306 73 T C 0.388 175.239 174.700 0.253 0.000 1.400 73 T CA -0.763 61.477 62.100 0.234 0.000 1.007 73 T CB 1.255 70.251 68.868 0.214 0.000 1.392 73 T HN 0.313 8.553 8.240 0.000 0.000 0.500 74 E N -0.210 120.081 120.200 0.152 0.000 2.474 74 E HA 0.102 4.452 4.350 0.000 0.000 0.194 74 E C 0.945 177.603 176.600 0.096 0.000 1.041 74 E CA 0.271 56.736 56.400 0.108 0.000 0.874 74 E CB 0.055 29.793 29.700 0.064 0.000 0.914 74 E HN 0.654 9.014 8.360 0.000 0.000 0.498 75 T N 0.607 115.227 114.554 0.110 0.000 3.065 75 T HA 0.048 4.398 4.350 0.000 0.000 0.252 75 T C 0.007 174.740 174.700 0.056 0.000 1.099 75 T CA 0.355 62.500 62.100 0.074 0.000 1.063 75 T CB 0.218 69.127 68.868 0.069 0.000 0.948 75 T HN 0.047 8.287 8.240 0.000 0.000 0.506 76 D N 1.173 121.620 120.400 0.079 0.000 2.523 76 D HA 0.388 5.028 4.640 0.000 0.000 0.236 76 D C -0.404 175.863 176.300 -0.055 0.000 1.094 76 D CA -0.408 53.562 54.000 -0.050 0.000 0.942 76 D CB 1.741 42.426 40.800 -0.193 0.000 1.447 76 D HN 0.125 8.495 8.370 0.000 0.000 0.479 77 T N -1.463 112.997 114.554 -0.158 0.000 2.771 77 T HA 0.622 4.972 4.350 0.000 0.000 0.281 77 T C -0.838 173.745 174.700 -0.195 0.000 0.982 77 T CA -0.579 61.523 62.100 0.004 0.000 0.978 77 T CB 0.326 69.290 68.868 0.160 0.000 0.930 77 T HN 0.166 8.406 8.240 0.000 0.000 0.447 78 Y N 1.498 121.985 120.300 0.312 0.000 2.377 78 Y HA 0.721 5.271 4.550 0.000 0.000 0.339 78 Y C 0.422 176.346 175.900 0.039 0.000 1.011 78 Y CA -0.795 57.404 58.100 0.165 0.000 1.093 78 Y CB 1.985 40.527 38.460 0.137 0.000 1.201 78 Y HN 1.152 9.432 8.280 0.000 0.000 0.455 79 A N 1.111 123.907 122.820 -0.040 0.000 2.594 79 A HA 0.722 5.042 4.320 0.000 0.000 0.291 79 A C -1.775 175.693 177.584 -0.194 0.000 1.105 79 A CA -0.753 51.108 52.037 -0.292 0.000 0.694 79 A CB 1.346 19.897 19.000 -0.749 0.000 1.291 79 A HN 0.816 8.966 8.150 0.000 0.000 0.410 80 c N 0.879 119.359 118.600 -0.201 0.000 2.344 80 c HA 0.766 5.336 4.570 0.000 0.000 0.326 80 c C -0.095 173.917 174.090 -0.130 0.000 1.201 80 c CA -0.497 55.750 56.329 -0.137 0.000 1.410 80 c CB -0.117 42.334 42.510 -0.099 0.000 2.070 80 c HN 0.850 9.080 8.230 0.000 0.000 0.445 81 R N 4.530 124.961 120.500 -0.115 0.000 2.235 81 R HA 0.607 4.947 4.340 0.000 0.000 0.338 81 R C -0.614 175.636 176.300 -0.083 0.000 1.087 81 R CA -0.030 56.017 56.100 -0.090 0.000 0.948 81 R CB 0.515 30.770 30.300 -0.075 0.000 1.099 81 R HN 0.676 8.946 8.270 0.000 0.000 0.483 82 V N 4.000 123.866 119.914 -0.080 0.000 2.743 82 V HA 0.432 4.552 4.120 0.000 0.000 0.301 82 V C -0.220 175.833 176.094 -0.068 0.000 1.057 82 V CA -0.532 61.709 62.300 -0.099 0.000 1.006 82 V CB 1.677 33.424 31.823 -0.128 0.000 1.024 82 V HN 0.574 8.764 8.190 0.000 0.000 0.473 83 K N 2.488 122.847 120.400 -0.070 0.000 2.790 83 K HA 0.369 4.689 4.320 0.000 0.000 0.253 83 K C -1.126 175.490 176.600 0.026 0.000 1.082 83 K CA -0.356 55.921 56.287 -0.017 0.000 1.067 83 K CB 0.359 32.850 32.500 -0.016 0.000 1.284 83 K HN 0.833 9.083 8.250 0.000 0.000 0.529 84 H N 0.876 119.900 119.070 -0.078 0.000 2.517 84 H HA 0.391 4.947 4.556 0.000 0.000 0.346 84 H C 0.178 175.518 175.328 0.020 0.000 1.222 84 H CA -0.239 55.786 56.048 -0.038 0.000 1.314 84 H CB 1.411 31.136 29.762 -0.062 0.000 1.609 84 H HN 0.558 8.838 8.280 0.000 0.000 0.571 85 D N 0.542 120.597 120.400 -0.575 0.000 2.317 85 D HA -0.106 4.534 4.640 0.000 0.000 0.211 85 D C 1.117 177.316 176.300 -0.168 0.000 0.966 85 D CA 0.983 54.809 54.000 -0.290 0.000 0.876 85 D CB -0.069 40.582 40.800 -0.248 0.000 0.927 85 D HN 0.517 8.887 8.370 0.000 0.000 0.519 86 S N 0.407 116.034 115.700 -0.122 0.000 2.851 86 S HA 0.069 4.539 4.470 0.000 0.000 0.227 86 S C 0.768 175.424 174.600 0.094 0.000 0.958 86 S CA -0.393 57.864 58.200 0.094 0.000 0.990 86 S CB -0.876 62.493 63.200 0.282 0.000 0.790 86 S HN 0.282 8.592 8.310 0.000 0.000 0.509 87 M N -2.438 117.193 119.600 0.053 0.000 2.325 87 M HA 0.721 5.201 4.480 0.000 0.000 0.285 87 M C 0.242 176.558 176.300 0.026 0.000 1.119 87 M CA -0.704 54.626 55.300 0.048 0.000 0.959 87 M CB 1.131 33.768 32.600 0.062 0.000 1.737 87 M HN -0.111 8.179 8.290 0.000 0.000 0.486 88 A N 1.413 124.246 122.820 0.022 0.000 1.978 88 A HA 0.029 4.349 4.320 0.000 0.000 0.220 88 A C 0.643 178.235 177.584 0.013 0.000 1.170 88 A CA 1.888 53.934 52.037 0.014 0.000 0.636 88 A CB -0.180 18.829 19.000 0.015 0.000 0.810 88 A HN 0.851 9.001 8.150 0.000 0.000 0.448 89 E N -1.484 118.727 120.200 0.018 0.000 2.340 89 E HA 0.536 4.886 4.350 0.000 0.000 0.273 89 E C -2.931 173.679 176.600 0.017 0.000 0.891 89 E CA -2.440 53.969 56.400 0.016 0.000 0.757 89 E CB 1.743 31.454 29.700 0.018 0.000 1.231 89 E HN -0.058 8.302 8.360 0.000 0.000 0.439 90 P HA 0.110 4.530 4.420 0.000 0.000 0.270 90 P C -1.051 176.255 177.300 0.010 0.000 1.223 90 P CA -0.056 63.047 63.100 0.005 0.000 0.785 90 P CB 0.476 32.174 31.700 -0.003 0.000 0.923 91 K N 0.211 120.612 120.400 0.001 0.000 2.221 91 K HA 0.613 4.933 4.320 0.000 0.000 0.243 91 K C -1.060 175.535 176.600 -0.009 0.000 0.968 91 K CA -0.430 55.861 56.287 0.007 0.000 0.846 91 K CB 0.996 33.500 32.500 0.007 0.000 1.141 91 K HN 0.322 8.572 8.250 0.000 0.000 0.434 92 T N 1.981 116.540 114.554 0.008 0.000 3.170 92 T HA 0.229 4.579 4.350 0.000 0.000 0.315 92 T C -1.034 173.655 174.700 -0.017 0.000 0.967 92 T CA -0.806 61.269 62.100 -0.043 0.000 1.024 92 T CB 0.904 69.752 68.868 -0.034 0.000 1.018 92 T HN 0.415 8.655 8.240 0.000 0.000 0.449 93 V N 1.272 121.154 119.914 -0.055 0.000 2.612 93 V HA 0.745 4.865 4.120 0.000 0.000 0.301 93 V C -1.086 174.958 176.094 -0.083 0.000 1.046 93 V CA -0.926 61.394 62.300 0.033 0.000 0.946 93 V CB 0.781 32.650 31.823 0.076 0.000 1.003 93 V HN 0.722 8.912 8.190 0.000 0.000 0.459 94 Y N 2.050 122.406 120.300 0.094 0.000 2.342 94 Y HA 0.461 5.011 4.550 0.000 0.000 0.334 94 Y C -0.053 175.959 175.900 0.186 0.000 1.067 94 Y CA -0.112 58.062 58.100 0.124 0.000 1.128 94 Y CB 1.480 39.985 38.460 0.074 0.000 1.200 94 Y HN 0.930 9.210 8.280 0.000 0.000 0.464 95 W N 5.418 126.833 121.300 0.191 0.000 2.216 95 W HA 0.222 4.883 4.660 0.000 0.000 0.326 95 W C -0.684 175.956 176.519 0.202 0.000 1.319 95 W CA -0.501 56.941 57.345 0.162 0.000 1.213 95 W CB 0.465 29.996 29.460 0.118 0.000 1.171 95 W HN 0.453 8.633 8.180 0.000 0.000 0.557 96 D N 6.206 126.266 120.400 -0.568 0.000 2.575 96 D HA 0.104 4.744 4.640 0.000 0.000 0.250 96 D C 1.159 177.028 176.300 -0.718 0.000 1.279 96 D CA -0.471 53.201 54.000 -0.547 0.000 0.925 96 D CB 1.269 41.976 40.800 -0.156 0.000 1.261 96 D HN 0.704 9.074 8.370 0.000 0.000 0.567 97 R N 2.654 122.632 120.500 -0.870 0.000 2.241 97 R HA -0.068 4.272 4.340 0.000 0.000 0.224 97 R C 0.087 176.329 176.300 -0.097 0.000 1.101 97 R CA 0.978 56.807 56.100 -0.452 0.000 0.995 97 R CB 0.039 30.143 30.300 -0.327 0.000 0.870 97 R HN 0.246 8.516 8.270 0.000 0.000 0.463 98 D N 1.150 121.484 120.400 -0.110 0.000 2.355 98 D HA 0.056 4.696 4.640 0.000 0.000 0.218 98 D C 1.005 177.315 176.300 0.016 0.000 1.004 98 D CA 0.941 54.925 54.000 -0.026 0.000 0.880 98 D CB 0.286 41.064 40.800 -0.036 0.000 0.911 98 D HN 0.475 8.845 8.370 0.000 0.000 0.528 99 M N 0.000 119.624 119.600 0.039 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.343 55.300 0.072 0.000 0.988 99 M CB 0.000 32.626 32.600 0.043 0.000 1.302 99 M HN 0.000 8.290 8.290 0.000 0.000 0.411