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 2eiz_1_A DATA FIRST_RESID 1 DATA SEQUENCE EIVMTQSPAT LSVSPGERAT LScRASQSIG NNLHWYQQKP GQAPRLLIYY DATA SEQUENCE ASQSISGIPA RFSGSGSGTE FTLTISSLQS EDFAVYYcQQ SNSWPYTFGG DATA SEQUENCE GTKVEIK 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 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1 E C 0.000 176.571 176.600 -0.049 0.000 1.382 1 E CA 0.000 56.356 56.400 -0.073 0.000 0.976 1 E CB 0.000 29.631 29.700 -0.115 0.000 0.812 2 I N 1.733 122.273 120.570 -0.050 0.000 2.533 2 I HA 0.124 4.291 4.170 -0.005 0.000 0.284 2 I C -0.180 175.914 176.117 -0.038 0.000 1.109 2 I CA -0.686 60.595 61.300 -0.033 0.000 1.412 2 I CB 0.902 38.884 38.000 -0.030 0.000 1.396 2 I HN 0.294 8.504 8.210 -0.000 0.000 0.543 3 V N 7.835 127.738 119.914 -0.019 0.000 2.406 3 V HA 0.269 4.386 4.120 -0.005 0.000 0.272 3 V C 0.370 176.462 176.094 -0.004 0.000 1.043 3 V CA -0.485 61.809 62.300 -0.010 0.000 0.915 3 V CB 1.233 33.058 31.823 0.002 0.000 0.988 3 V HN 0.552 8.742 8.190 -0.000 0.000 0.466 4 M N 4.143 123.740 119.600 -0.005 0.000 2.180 4 M HA 0.432 4.909 4.480 -0.005 0.000 0.350 4 M C -0.141 176.178 176.300 0.031 0.000 1.125 4 M CA -0.149 55.148 55.300 -0.004 0.000 1.031 4 M CB 1.142 33.717 32.600 -0.042 0.000 1.623 4 M HN 0.523 8.813 8.290 -0.000 0.000 0.451 5 T N 3.652 118.232 114.554 0.043 0.000 2.809 5 T HA 0.506 4.853 4.350 -0.005 0.000 0.284 5 T C -0.098 174.650 174.700 0.080 0.000 0.992 5 T CA -0.634 61.502 62.100 0.061 0.000 0.957 5 T CB 1.661 70.563 68.868 0.055 0.000 0.942 5 T HN 0.503 8.743 8.240 -0.000 0.000 0.439 6 Q N 1.630 121.487 119.800 0.094 0.000 2.226 6 Q HA 0.743 5.080 4.340 -0.005 0.000 0.256 6 Q C -0.462 175.604 176.000 0.110 0.000 0.962 6 Q CA -0.848 55.030 55.803 0.125 0.000 0.887 6 Q CB 1.774 30.599 28.738 0.146 0.000 1.282 6 Q HN 0.808 9.078 8.270 -0.000 0.000 0.449 7 S N 0.567 116.340 115.700 0.123 0.000 2.533 7 S HA 0.647 5.114 4.470 -0.005 0.000 0.271 7 S C -2.866 171.786 174.600 0.088 0.000 1.143 7 S CA -1.285 56.968 58.200 0.090 0.000 0.891 7 S CB 2.063 65.308 63.200 0.074 0.000 1.105 7 S HN 0.359 8.669 8.310 -0.000 0.000 0.468 8 P HA 0.430 4.850 4.420 -0.000 0.000 0.279 8 P C 0.753 178.085 177.300 0.054 0.000 1.276 8 P CA -0.460 62.671 63.100 0.051 0.000 0.801 8 P CB 0.868 32.589 31.700 0.036 0.000 1.127 9 A N 0.297 123.143 122.820 0.044 0.000 1.929 9 A HA 0.057 4.375 4.320 -0.005 0.000 0.216 9 A C 0.943 178.548 177.584 0.035 0.000 1.176 9 A CA 1.478 53.539 52.037 0.040 0.000 0.628 9 A CB -0.938 18.082 19.000 0.033 0.000 0.816 9 A HN 0.601 8.751 8.150 -0.000 0.000 0.444 10 T N -0.404 114.170 114.554 0.032 0.000 2.881 10 T HA 0.538 4.885 4.350 -0.005 0.000 0.290 10 T C -1.488 173.230 174.700 0.031 0.000 1.000 10 T CA -0.294 61.824 62.100 0.030 0.000 0.978 10 T CB 1.639 70.517 68.868 0.017 0.000 0.997 10 T HN 0.185 8.425 8.240 -0.000 0.000 0.443 11 L N 3.177 124.424 121.223 0.040 0.000 2.372 11 L HA 0.615 4.952 4.340 -0.005 0.000 0.273 11 L C -0.478 176.417 176.870 0.041 0.000 0.989 11 L CA -0.223 54.639 54.840 0.035 0.000 0.841 11 L CB 1.609 43.688 42.059 0.032 0.000 1.225 11 L HN 0.581 8.811 8.230 -0.000 0.000 0.414 12 S N 4.029 119.742 115.700 0.022 0.000 2.489 12 S HA 0.727 5.195 4.470 -0.005 0.000 0.277 12 S C -0.441 174.186 174.600 0.044 0.000 1.230 12 S CA -0.525 57.681 58.200 0.010 0.000 1.053 12 S CB 1.092 64.286 63.200 -0.010 0.000 0.955 12 S HN 0.419 8.729 8.310 -0.000 0.000 0.488 13 V N 2.716 122.690 119.914 0.100 0.000 2.638 13 V HA 0.410 4.527 4.120 -0.005 0.000 0.306 13 V C -0.043 176.169 176.094 0.198 0.000 1.052 13 V CA -0.824 61.566 62.300 0.149 0.000 0.885 13 V CB 2.223 34.166 31.823 0.199 0.000 0.999 13 V HN 0.813 9.003 8.190 -0.000 0.000 0.424 14 S N 5.160 120.931 115.700 0.120 0.000 2.537 14 S HA 0.444 4.911 4.470 -0.005 0.000 0.275 14 S C -2.517 172.159 174.600 0.127 0.000 1.272 14 S CA -0.957 57.315 58.200 0.119 0.000 1.050 14 S CB 1.246 64.480 63.200 0.056 0.000 0.961 14 S HN 0.577 8.887 8.310 -0.000 0.000 0.496 15 P HA 0.142 4.562 4.420 -0.000 0.000 0.261 15 P C 0.930 178.237 177.300 0.013 0.000 1.183 15 P CA 1.098 64.240 63.100 0.070 0.000 0.761 15 P CB 0.178 31.929 31.700 0.086 0.000 0.785 16 G N 1.997 110.778 108.800 -0.033 0.000 2.238 16 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.217 16 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.217 16 G C 0.177 175.049 174.900 -0.046 0.000 0.996 16 G CA -0.418 44.657 45.100 -0.042 0.000 0.632 16 G HN 0.521 8.811 8.290 -0.000 0.000 0.503 17 E N 0.633 120.814 120.200 -0.032 0.000 2.374 17 E HA 0.380 4.727 4.350 -0.005 0.000 0.260 17 E C 0.589 177.149 176.600 -0.065 0.000 1.101 17 E CA -0.615 55.765 56.400 -0.034 0.000 0.907 17 E CB 0.823 30.519 29.700 -0.007 0.000 1.014 17 E HN 0.354 8.714 8.360 -0.000 0.000 0.427 18 R N 0.666 121.127 120.500 -0.065 0.000 2.390 18 R HA 0.397 4.734 4.340 -0.005 0.000 0.291 18 R C -1.288 174.961 176.300 -0.085 0.000 1.070 18 R CA -0.164 55.883 56.100 -0.088 0.000 1.014 18 R CB 0.782 31.037 30.300 -0.074 0.000 1.007 18 R HN 0.465 8.735 8.270 -0.000 0.000 0.466 19 A N 3.083 125.831 122.820 -0.121 0.000 2.343 19 A HA 0.468 4.785 4.320 -0.005 0.000 0.316 19 A C -1.052 176.447 177.584 -0.142 0.000 1.104 19 A CA -0.590 51.376 52.037 -0.119 0.000 0.768 19 A CB 1.888 20.802 19.000 -0.143 0.000 1.213 19 A HN 0.697 8.847 8.150 -0.000 0.000 0.456 20 T N 3.200 117.690 114.554 -0.108 0.000 2.815 20 T HA 0.545 4.892 4.350 -0.005 0.000 0.289 20 T C -0.819 173.829 174.700 -0.086 0.000 1.000 20 T CA -0.152 61.885 62.100 -0.104 0.000 0.958 20 T CB 0.457 69.288 68.868 -0.061 0.000 0.944 20 T HN 0.369 8.609 8.240 -0.000 0.000 0.442 21 L N 2.606 123.752 121.223 -0.127 0.000 2.329 21 L HA 0.644 4.981 4.340 -0.005 0.000 0.279 21 L C 0.356 177.284 176.870 0.096 0.000 1.014 21 L CA -0.251 54.564 54.840 -0.042 0.000 0.814 21 L CB 1.972 43.952 42.059 -0.131 0.000 1.257 21 L HN 0.549 8.779 8.230 -0.000 0.000 0.424 22 S N 0.726 116.546 115.700 0.201 0.000 2.537 22 S HA 0.704 5.171 4.470 -0.005 0.000 0.301 22 S C -1.070 173.745 174.600 0.357 0.000 1.092 22 S CA -0.603 57.758 58.200 0.267 0.000 1.048 22 S CB 1.725 65.017 63.200 0.153 0.000 1.053 22 S HN 0.730 9.040 8.310 -0.000 0.000 0.501 23 c N 3.977 122.798 118.600 0.370 0.000 2.551 23 c HA 0.788 5.355 4.570 -0.005 0.000 0.332 23 c C -0.853 173.381 174.090 0.240 0.000 1.139 23 c CA -0.702 55.767 56.329 0.234 0.000 1.328 23 c CB 0.202 42.733 42.510 0.034 0.000 1.903 23 c HN 1.118 9.348 8.230 -0.000 0.000 0.459 24 R N 4.659 125.254 120.500 0.159 0.000 2.740 24 R HA 0.904 5.241 4.340 -0.005 0.000 0.282 24 R C -0.847 175.524 176.300 0.117 0.000 0.969 24 R CA -0.314 55.885 56.100 0.164 0.000 0.918 24 R CB 1.659 32.023 30.300 0.107 0.000 1.175 24 R HN 0.913 9.183 8.270 -0.000 0.000 0.464 25 A N 1.402 124.308 122.820 0.142 0.000 2.324 25 A HA 0.360 4.677 4.320 -0.005 0.000 0.330 25 A C 0.837 178.459 177.584 0.063 0.000 1.165 25 A CA -0.499 51.588 52.037 0.083 0.000 0.813 25 A CB 1.395 20.459 19.000 0.106 0.000 1.197 25 A HN 1.001 9.151 8.150 -0.000 0.000 0.484 26 S N 1.046 116.767 115.700 0.036 0.000 2.442 26 S HA -0.077 4.390 4.470 -0.005 0.000 0.236 26 S C 0.610 175.228 174.600 0.030 0.000 1.007 26 S CA 1.326 59.543 58.200 0.028 0.000 0.965 26 S CB -0.560 62.650 63.200 0.016 0.000 0.773 26 S HN 0.961 9.271 8.310 -0.000 0.000 0.504 27 Q N -0.478 119.344 119.800 0.037 0.000 2.534 27 Q HA 0.589 4.926 4.340 -0.005 0.000 0.290 27 Q C -0.967 175.068 176.000 0.058 0.000 0.991 27 Q CA -0.908 54.919 55.803 0.039 0.000 0.783 27 Q CB 1.076 29.831 28.738 0.029 0.000 1.470 27 Q HN -0.016 8.254 8.270 -0.000 0.000 0.406 28 S N 0.565 116.299 115.700 0.057 0.000 2.563 28 S HA 0.136 4.603 4.470 -0.005 0.000 0.294 28 S C 0.593 175.246 174.600 0.088 0.000 1.279 28 S CA -0.011 58.234 58.200 0.077 0.000 1.069 28 S CB -0.224 63.008 63.200 0.054 0.000 0.828 28 S HN 0.603 8.913 8.310 -0.000 0.000 0.497 29 I N 2.215 122.867 120.570 0.136 0.000 3.994 29 I HA 0.483 4.650 4.170 -0.005 0.000 0.323 29 I C 1.022 177.219 176.117 0.133 0.000 1.501 29 I CA -0.269 61.089 61.300 0.097 0.000 1.112 29 I CB -0.423 37.587 38.000 0.015 0.000 1.254 29 I HN 0.842 9.052 8.210 -0.000 0.000 0.495 30 G N 4.101 113.000 108.800 0.164 0.000 2.646 30 G HA2 -0.445 3.512 3.960 -0.005 0.000 0.324 30 G HA3 -0.445 3.512 3.960 -0.005 0.000 0.324 30 G C 0.549 175.605 174.900 0.259 0.000 1.195 30 G CA 1.022 46.214 45.100 0.154 0.000 0.976 30 G HN 0.768 9.058 8.290 -0.000 0.000 0.546 31 N N 1.193 120.007 118.700 0.190 0.000 2.197 31 N HA 0.089 4.827 4.740 -0.005 0.000 0.228 31 N C 0.128 175.705 175.510 0.112 0.000 1.212 31 N CA 0.198 53.384 53.050 0.227 0.000 0.883 31 N CB -0.202 38.380 38.487 0.157 0.000 1.107 31 N HN 0.468 8.848 8.380 -0.000 0.000 0.519 32 N N 1.521 120.234 118.700 0.023 0.000 3.254 32 N HA 0.060 4.797 4.740 -0.005 0.000 0.308 32 N C -0.969 174.200 175.510 -0.569 0.000 1.281 32 N CA 0.059 53.043 53.050 -0.109 0.000 1.212 32 N CB 0.486 38.987 38.487 0.024 0.000 1.478 32 N HN 0.308 8.688 8.380 -0.000 0.000 0.548 33 L N 1.919 122.640 121.223 -0.836 0.000 2.409 33 L HA 0.396 4.733 4.340 -0.005 0.000 0.272 33 L C -1.133 175.125 176.870 -1.019 0.000 0.980 33 L CA -0.423 53.799 54.840 -1.030 0.000 0.826 33 L CB 1.696 42.924 42.059 -1.385 0.000 1.268 33 L HN 0.308 8.538 8.230 -0.000 0.000 0.407 34 H N 3.006 121.807 119.070 -0.448 0.000 2.572 34 H HA 0.331 4.885 4.556 -0.004 0.000 0.359 34 H C -1.498 173.650 175.328 -0.301 0.000 1.134 34 H CA -0.383 55.484 56.048 -0.301 0.000 1.187 34 H CB 1.499 31.090 29.762 -0.284 0.000 1.597 34 H HN 0.581 8.861 8.280 -0.000 0.000 0.524 35 W N 1.876 123.172 121.300 -0.006 0.000 2.529 35 W HA 0.393 5.049 4.660 -0.008 0.000 0.321 35 W C -0.742 175.744 176.519 -0.055 0.000 1.047 35 W CA -0.500 56.884 57.345 0.065 0.000 1.216 35 W CB 0.987 30.501 29.460 0.090 0.000 1.357 35 W HN 0.438 8.618 8.180 -0.000 0.000 0.489 36 Y N 1.466 122.019 120.300 0.423 0.000 2.485 36 Y HA 0.344 4.891 4.550 -0.005 0.000 0.345 36 Y C -0.003 175.996 175.900 0.166 0.000 0.998 36 Y CA -1.167 57.087 58.100 0.257 0.000 1.059 36 Y CB 2.206 40.812 38.460 0.244 0.000 1.234 36 Y HN 0.274 8.554 8.280 -0.000 0.000 0.461 37 Q N 3.240 123.110 119.800 0.116 0.000 2.331 37 Q HA 0.348 4.685 4.340 -0.005 0.000 0.267 37 Q C -1.600 174.326 176.000 -0.125 0.000 1.006 37 Q CA -0.836 54.786 55.803 -0.301 0.000 0.818 37 Q CB 1.787 30.268 28.738 -0.428 0.000 1.276 37 Q HN 0.795 9.065 8.270 -0.000 0.000 0.450 38 Q N 4.008 123.722 119.800 -0.143 0.000 2.309 38 Q HA 0.380 4.717 4.340 -0.005 0.000 0.270 38 Q C -1.453 174.521 176.000 -0.044 0.000 1.023 38 Q CA -0.525 55.264 55.803 -0.023 0.000 0.758 38 Q CB 1.461 30.263 28.738 0.106 0.000 1.247 38 Q HN 0.503 8.773 8.270 -0.000 0.000 0.455 39 K N 3.843 124.227 120.400 -0.027 0.000 2.098 39 K HA 0.468 4.785 4.320 -0.005 0.000 0.258 39 K C -2.497 174.110 176.600 0.012 0.000 0.973 39 K CA -2.040 54.247 56.287 -0.001 0.000 0.898 39 K CB 1.013 33.517 32.500 0.007 0.000 1.057 39 K HN 0.449 8.699 8.250 -0.000 0.000 0.447 40 P HA -0.136 4.284 4.420 -0.000 0.000 0.259 40 P C 0.459 177.765 177.300 0.010 0.000 1.163 40 P CA 1.231 64.342 63.100 0.019 0.000 0.760 40 P CB 0.206 31.921 31.700 0.024 0.000 0.762 41 G N 1.727 110.529 108.800 0.004 0.000 2.175 41 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.265 41 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.265 41 G C 0.105 175.000 174.900 -0.008 0.000 0.979 41 G CA 0.036 45.134 45.100 -0.003 0.000 0.663 41 G HN 0.587 8.877 8.290 -0.000 0.000 0.533 42 Q N -0.605 119.191 119.800 -0.008 0.000 2.359 42 Q HA 0.737 5.074 4.340 -0.005 0.000 0.275 42 Q C 0.318 176.304 176.000 -0.023 0.000 1.082 42 Q CA -0.343 55.453 55.803 -0.011 0.000 0.849 42 Q CB 1.878 30.613 28.738 -0.005 0.000 1.377 42 Q HN 0.617 8.887 8.270 -0.000 0.000 0.452 43 A N 1.690 124.495 122.820 -0.026 0.000 2.322 43 A HA 0.525 4.843 4.320 -0.005 0.000 0.269 43 A C -2.300 175.268 177.584 -0.027 0.000 1.094 43 A CA -1.203 50.807 52.037 -0.045 0.000 0.807 43 A CB -0.259 18.718 19.000 -0.038 0.000 1.047 43 A HN 0.394 8.544 8.150 -0.000 0.000 0.487 44 P HA 0.223 4.643 4.420 -0.000 0.000 0.268 44 P C -0.510 176.898 177.300 0.179 0.000 1.205 44 P CA 0.100 63.212 63.100 0.020 0.000 0.771 44 P CB 0.402 31.970 31.700 -0.221 0.000 0.858 45 R N 3.179 123.822 120.500 0.238 0.000 2.437 45 R HA 0.408 4.745 4.340 -0.005 0.000 0.310 45 R C -0.925 175.452 176.300 0.128 0.000 0.955 45 R CA -1.041 55.160 56.100 0.167 0.000 0.851 45 R CB 0.522 30.838 30.300 0.028 0.000 1.161 45 R HN 0.317 8.587 8.270 -0.000 0.000 0.446 46 L N 5.794 126.994 121.223 -0.038 0.000 2.462 46 L HA 0.106 4.443 4.340 -0.005 0.000 0.272 46 L C -0.048 176.697 176.870 -0.208 0.000 1.166 46 L CA 0.680 55.261 54.840 -0.432 0.000 0.880 46 L CB 0.714 42.511 42.059 -0.436 0.000 1.142 46 L HN 0.862 9.092 8.230 -0.000 0.000 0.473 47 L N 5.200 126.323 121.223 -0.166 0.000 2.445 47 L HA 0.304 4.641 4.340 -0.005 0.000 0.207 47 L C -0.036 176.849 176.870 0.025 0.000 1.053 47 L CA 0.018 54.796 54.840 -0.104 0.000 0.841 47 L CB 0.210 42.154 42.059 -0.191 0.000 1.074 47 L HN 0.435 8.665 8.230 -0.000 0.000 0.479 48 I N -0.156 120.481 120.570 0.113 0.000 2.582 48 I HA 0.275 4.442 4.170 -0.005 0.000 0.292 48 I C -1.026 175.262 176.117 0.285 0.000 1.066 48 I CA -0.640 60.792 61.300 0.220 0.000 1.053 48 I CB 1.800 39.956 38.000 0.260 0.000 1.241 48 I HN 0.027 8.237 8.210 -0.000 0.000 0.421 49 Y N 3.111 123.467 120.300 0.094 0.000 2.536 49 Y HA 0.593 5.142 4.550 -0.002 0.000 0.347 49 Y C -0.732 175.263 175.900 0.158 0.000 1.000 49 Y CA -1.363 56.812 58.100 0.126 0.000 1.051 49 Y CB 0.968 39.415 38.460 -0.022 0.000 1.259 49 Y HN 0.459 8.739 8.280 -0.000 0.000 0.468 50 Y N 2.182 122.574 120.300 0.154 0.000 3.078 50 Y HA -0.230 4.318 4.550 -0.004 0.000 0.202 50 Y C 1.298 177.147 175.900 -0.084 0.000 1.322 50 Y CA 1.121 59.172 58.100 -0.081 0.000 1.118 50 Y CB -1.764 36.656 38.460 -0.067 0.000 1.343 50 Y HN 1.328 9.608 8.280 -0.000 0.000 0.499 51 A N -1.546 121.294 122.820 0.033 0.000 3.292 51 A HA -0.400 3.917 4.320 -0.005 0.000 0.241 51 A C 1.778 179.494 177.584 0.220 0.000 0.569 51 A CA 3.156 55.305 52.037 0.186 0.000 1.149 51 A CB -2.005 17.186 19.000 0.317 0.000 1.321 51 A HN 1.711 9.861 8.150 -0.000 0.000 0.679 52 S N -1.864 113.902 115.700 0.111 0.000 2.733 52 S HA 0.334 4.801 4.470 -0.005 0.000 0.270 52 S C 0.175 174.771 174.600 -0.007 0.000 1.062 52 S CA 0.479 58.721 58.200 0.071 0.000 1.256 52 S CB 0.018 63.255 63.200 0.063 0.000 1.187 52 S HN 0.714 9.024 8.310 -0.000 0.000 0.666 53 Q N 3.075 122.795 119.800 -0.132 0.000 2.297 53 Q HA 0.399 4.736 4.340 -0.005 0.000 0.267 53 Q C -0.244 175.704 176.000 -0.087 0.000 1.006 53 Q CA -0.098 55.541 55.803 -0.273 0.000 0.896 53 Q CB 0.933 29.155 28.738 -0.860 0.000 1.186 53 Q HN 0.615 8.885 8.270 -0.000 0.000 0.392 54 S N 2.595 118.323 115.700 0.046 0.000 2.610 54 S HA 0.539 5.006 4.470 -0.005 0.000 0.273 54 S C 0.060 174.807 174.600 0.245 0.000 1.274 54 S CA -0.773 57.511 58.200 0.140 0.000 1.023 54 S CB 0.985 64.244 63.200 0.100 0.000 0.962 54 S HN 0.466 8.776 8.310 -0.000 0.000 0.523 55 I N 2.169 122.859 120.570 0.199 0.000 2.412 55 I HA 0.248 4.415 4.170 -0.005 0.000 0.296 55 I C 0.571 176.739 176.117 0.086 0.000 0.987 55 I CA -0.675 60.713 61.300 0.146 0.000 1.180 55 I CB 1.948 39.988 38.000 0.067 0.000 1.340 55 I HN 0.879 9.089 8.210 -0.000 0.000 0.455 56 S N 3.806 119.545 115.700 0.066 0.000 2.546 56 S HA 0.318 4.785 4.470 -0.005 0.000 0.290 56 S C 1.078 175.699 174.600 0.035 0.000 1.290 56 S CA 0.160 58.389 58.200 0.049 0.000 1.069 56 S CB 0.965 64.187 63.200 0.037 0.000 0.846 56 S HN 1.188 9.498 8.310 -0.000 0.000 0.495 57 G N 1.994 110.818 108.800 0.040 0.000 2.217 57 G HA2 -0.211 3.747 3.960 -0.005 0.000 0.246 57 G HA3 -0.211 3.747 3.960 -0.005 0.000 0.246 57 G C 0.038 174.966 174.900 0.046 0.000 0.990 57 G CA 0.004 45.125 45.100 0.035 0.000 0.627 57 G HN 0.709 8.999 8.290 -0.000 0.000 0.522 58 I N 2.539 123.143 120.570 0.055 0.000 2.371 58 I HA 0.317 4.484 4.170 -0.005 0.000 0.290 58 I C -1.551 174.658 176.117 0.154 0.000 1.028 58 I CA -2.744 58.601 61.300 0.076 0.000 1.345 58 I CB 0.327 38.351 38.000 0.040 0.000 1.407 58 I HN -0.100 8.110 8.210 -0.000 0.000 0.501 59 P HA 0.012 4.432 4.420 -0.000 0.000 0.264 59 P C 0.601 178.020 177.300 0.198 0.000 1.179 59 P CA 0.029 63.258 63.100 0.215 0.000 0.763 59 P CB 0.689 32.542 31.700 0.255 0.000 0.806 60 A N 4.062 126.930 122.820 0.081 0.000 2.070 60 A HA -0.198 4.119 4.320 -0.005 0.000 0.220 60 A C 1.900 179.477 177.584 -0.013 0.000 1.159 60 A CA 1.291 53.355 52.037 0.044 0.000 0.656 60 A CB -0.772 18.236 19.000 0.014 0.000 0.800 60 A HN 0.695 8.845 8.150 -0.000 0.000 0.453 61 R N -1.781 118.653 120.500 -0.109 0.000 2.285 61 R HA 0.005 4.342 4.340 -0.005 0.000 0.213 61 R C -0.606 175.480 176.300 -0.357 0.000 1.068 61 R CA 0.448 56.388 56.100 -0.267 0.000 1.004 61 R CB -0.504 29.558 30.300 -0.396 0.000 0.873 61 R HN 0.337 8.607 8.270 -0.000 0.000 0.467 62 F N 1.278 121.197 119.950 -0.052 0.000 2.411 62 F HA 0.348 4.871 4.527 -0.006 0.000 0.355 62 F C 0.235 175.991 175.800 -0.073 0.000 1.117 62 F CA -0.437 57.519 58.000 -0.074 0.000 1.139 62 F CB 1.772 40.754 39.000 -0.032 0.000 1.120 62 F HN -0.096 8.204 8.300 -0.000 0.000 0.493 63 S N 2.259 117.986 115.700 0.044 0.000 2.575 63 S HA 0.789 5.256 4.470 -0.005 0.000 0.278 63 S C -0.420 174.148 174.600 -0.053 0.000 1.139 63 S CA -0.569 57.634 58.200 0.004 0.000 0.954 63 S CB 1.162 64.350 63.200 -0.021 0.000 1.054 63 S HN 0.876 9.186 8.310 -0.000 0.000 0.483 64 G N 1.952 110.749 108.800 -0.005 0.000 2.400 64 G HA2 0.697 4.654 3.960 -0.005 0.000 0.333 64 G HA3 0.697 4.654 3.960 -0.005 0.000 0.333 64 G C -0.553 174.406 174.900 0.099 0.000 1.143 64 G CA -0.391 44.724 45.100 0.026 0.000 0.914 64 G HN 1.209 9.499 8.290 -0.000 0.000 0.480 65 S N -0.567 115.225 115.700 0.154 0.000 2.656 65 S HA 0.947 5.414 4.470 -0.005 0.000 0.273 65 S C -0.040 174.662 174.600 0.170 0.000 1.168 65 S CA -0.004 58.272 58.200 0.127 0.000 0.817 65 S CB 1.612 64.839 63.200 0.046 0.000 1.146 65 S HN 2.600 10.910 8.310 -0.000 0.000 0.475 66 G N -0.039 108.779 108.800 0.030 0.000 2.541 66 G HA2 0.448 4.405 3.960 -0.005 0.000 0.686 66 G HA3 0.448 4.405 3.960 -0.005 0.000 0.686 66 G C -0.494 174.193 174.900 -0.355 0.000 1.286 66 G CA 0.131 45.110 45.100 -0.202 0.000 0.894 66 G HN 2.455 10.745 8.290 -0.000 0.000 0.575 67 S N -1.402 113.836 115.700 -0.769 0.000 2.615 67 S HA 0.928 5.395 4.470 -0.005 0.000 0.268 67 S C 1.237 175.508 174.600 -0.548 0.000 1.146 67 S CA 0.686 58.580 58.200 -0.510 0.000 0.818 67 S CB 1.192 64.312 63.200 -0.132 0.000 1.111 67 S HN 3.114 11.424 8.310 -0.000 0.000 0.465 68 G N 1.509 110.243 108.800 -0.111 0.000 3.181 68 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.322 68 G HA3 -0.366 3.591 3.960 -0.005 0.000 0.322 68 G C 0.937 175.879 174.900 0.070 0.000 1.246 68 G CA 1.802 46.893 45.100 -0.015 0.000 0.989 68 G HN 2.328 10.618 8.290 -0.000 0.000 0.607 69 T N -2.263 112.258 114.554 -0.056 0.000 3.004 69 T HA 0.520 4.868 4.350 -0.005 0.000 0.266 69 T C 0.192 174.909 174.700 0.029 0.000 0.986 69 T CA 1.028 63.175 62.100 0.080 0.000 0.902 69 T CB 0.932 69.830 68.868 0.049 0.000 1.118 69 T HN 0.463 8.703 8.240 -0.000 0.000 0.522 70 E N 1.079 121.112 120.200 -0.278 0.000 2.191 70 E HA 0.607 4.954 4.350 -0.005 0.000 0.263 70 E C -1.594 174.719 176.600 -0.478 0.000 0.881 70 E CA -0.555 55.732 56.400 -0.189 0.000 0.757 70 E CB 1.646 31.274 29.700 -0.120 0.000 1.147 70 E HN 0.352 8.712 8.360 -0.000 0.000 0.414 71 F N 0.187 120.205 119.950 0.113 0.000 2.577 71 F HA 0.550 5.076 4.527 -0.001 0.000 0.318 71 F C 0.399 176.383 175.800 0.307 0.000 1.065 71 F CA -0.606 57.513 58.000 0.199 0.000 0.929 71 F CB 2.250 41.370 39.000 0.200 0.000 1.237 71 F HN -0.005 8.295 8.300 -0.000 0.000 0.468 72 T N 2.663 117.494 114.554 0.461 0.000 2.916 72 T HA 0.537 4.884 4.350 -0.005 0.000 0.298 72 T C -1.791 172.892 174.700 -0.029 0.000 1.031 72 T CA -0.479 61.766 62.100 0.241 0.000 0.993 72 T CB 1.914 70.830 68.868 0.081 0.000 1.045 72 T HN 0.454 8.694 8.240 -0.000 0.000 0.454 73 L N 2.960 123.900 121.223 -0.472 0.000 2.305 73 L HA 0.714 5.051 4.340 -0.005 0.000 0.284 73 L C -0.559 176.051 176.870 -0.433 0.000 1.013 73 L CA 0.175 54.516 54.840 -0.832 0.000 0.819 73 L CB 1.365 42.385 42.059 -1.731 0.000 1.227 73 L HN 0.664 8.894 8.230 -0.000 0.000 0.417 74 T N 6.427 120.814 114.554 -0.279 0.000 2.807 74 T HA 0.593 4.940 4.350 -0.005 0.000 0.279 74 T C -0.168 174.403 174.700 -0.215 0.000 0.993 74 T CA -0.126 61.851 62.100 -0.206 0.000 0.970 74 T CB 1.034 69.819 68.868 -0.138 0.000 0.950 74 T HN 0.429 8.669 8.240 -0.000 0.000 0.441 75 I N 3.120 123.536 120.570 -0.256 0.000 2.371 75 I HA 0.161 4.328 4.170 -0.005 0.000 0.282 75 I C 1.676 177.630 176.117 -0.272 0.000 1.031 75 I CA -0.543 60.535 61.300 -0.369 0.000 1.180 75 I CB 1.475 39.220 38.000 -0.426 0.000 1.336 75 I HN 0.783 8.993 8.210 -0.000 0.000 0.467 76 S N 3.044 118.599 115.700 -0.242 0.000 2.374 76 S HA -0.152 4.315 4.470 -0.005 0.000 0.227 76 S C 1.010 175.517 174.600 -0.155 0.000 1.037 76 S CA 1.001 59.101 58.200 -0.167 0.000 1.024 76 S CB -0.038 63.079 63.200 -0.139 0.000 0.861 76 S HN 0.578 8.888 8.310 -0.000 0.000 0.456 77 S N 0.191 115.776 115.700 -0.191 0.000 2.461 77 S HA 0.457 4.924 4.470 -0.005 0.000 0.216 77 S C -0.763 173.717 174.600 -0.201 0.000 1.201 77 S CA -0.829 57.278 58.200 -0.156 0.000 1.171 77 S CB 0.383 63.511 63.200 -0.120 0.000 1.169 77 S HN 0.556 8.866 8.310 -0.000 0.000 0.456 78 L N 4.642 125.745 121.223 -0.200 0.000 2.525 78 L HA 0.303 4.641 4.340 -0.005 0.000 0.278 78 L C 0.003 176.737 176.870 -0.226 0.000 1.218 78 L CA 0.596 55.291 54.840 -0.243 0.000 0.878 78 L CB 0.503 42.440 42.059 -0.202 0.000 1.127 78 L HN 0.631 8.861 8.230 -0.000 0.000 0.492 79 Q N 2.188 121.827 119.800 -0.269 0.000 2.301 79 Q HA 0.224 4.561 4.340 -0.005 0.000 0.267 79 Q C 1.091 176.868 176.000 -0.371 0.000 1.035 79 Q CA -0.032 55.638 55.803 -0.222 0.000 0.856 79 Q CB 1.903 30.556 28.738 -0.141 0.000 1.337 79 Q HN 0.869 9.139 8.270 -0.000 0.000 0.450 80 S N 0.748 116.288 115.700 -0.266 0.000 2.407 80 S HA -0.241 4.226 4.470 -0.005 0.000 0.235 80 S C 1.372 175.809 174.600 -0.273 0.000 1.036 80 S CA 1.852 59.885 58.200 -0.277 0.000 1.013 80 S CB -0.235 62.993 63.200 0.047 0.000 0.820 80 S HN 0.791 9.101 8.310 -0.000 0.000 0.476 81 E N 1.537 121.655 120.200 -0.137 0.000 2.516 81 E HA -0.099 4.248 4.350 -0.005 0.000 0.199 81 E C 0.288 176.872 176.600 -0.027 0.000 1.069 81 E CA 0.785 57.165 56.400 -0.034 0.000 0.876 81 E CB -0.470 29.238 29.700 0.013 0.000 0.843 81 E HN 0.527 8.887 8.360 -0.000 0.000 0.530 82 D N 0.506 120.811 120.400 -0.159 0.000 2.355 82 D HA 0.026 4.663 4.640 -0.005 0.000 0.218 82 D C -0.224 176.142 176.300 0.109 0.000 1.004 82 D CA 0.118 54.140 54.000 0.037 0.000 0.880 82 D CB -0.272 40.528 40.800 -0.001 0.000 0.911 82 D HN 0.098 8.468 8.370 -0.000 0.000 0.528 83 F N 1.329 121.389 119.950 0.183 0.000 2.543 83 F HA 0.404 4.928 4.527 -0.005 0.000 0.375 83 F C 1.030 176.912 175.800 0.137 0.000 1.075 83 F CA -0.593 57.507 58.000 0.166 0.000 1.225 83 F CB 0.246 39.304 39.000 0.096 0.000 1.099 83 F HN -0.129 8.171 8.300 -0.000 0.000 0.561 84 A N 1.696 124.727 122.820 0.351 0.000 2.361 84 A HA 0.650 4.968 4.320 -0.005 0.000 0.297 84 A C -1.869 175.774 177.584 0.099 0.000 1.036 84 A CA -0.852 51.252 52.037 0.111 0.000 0.589 84 A CB 0.324 19.262 19.000 -0.104 0.000 1.418 84 A HN 0.292 8.442 8.150 -0.000 0.000 0.539 85 V N 0.835 120.715 119.914 -0.057 0.000 2.427 85 V HA 0.540 4.657 4.120 -0.005 0.000 0.286 85 V C -1.271 174.688 176.094 -0.225 0.000 1.034 85 V CA -0.176 62.075 62.300 -0.081 0.000 0.893 85 V CB 0.831 32.562 31.823 -0.154 0.000 0.982 85 V HN 0.637 8.827 8.190 -0.000 0.000 0.452 86 Y N 4.100 124.334 120.300 -0.108 0.000 2.341 86 Y HA 0.645 5.192 4.550 -0.005 0.000 0.337 86 Y C -0.389 175.506 175.900 -0.009 0.000 1.014 86 Y CA -0.768 57.374 58.100 0.070 0.000 1.111 86 Y CB 1.367 39.950 38.460 0.205 0.000 1.194 86 Y HN 0.524 8.804 8.280 -0.000 0.000 0.462 87 Y N 1.522 122.079 120.300 0.429 0.000 2.485 87 Y HA 0.576 5.123 4.550 -0.005 0.000 0.345 87 Y C 0.056 176.114 175.900 0.264 0.000 0.998 87 Y CA -1.267 57.025 58.100 0.320 0.000 1.059 87 Y CB 1.515 40.113 38.460 0.229 0.000 1.234 87 Y HN 0.735 9.015 8.280 -0.000 0.000 0.461 88 c N 1.587 120.258 118.600 0.118 0.000 2.397 88 c HA 0.810 5.377 4.570 -0.005 0.000 0.343 88 c C -0.749 173.267 174.090 -0.124 0.000 1.188 88 c CA -0.641 55.446 56.329 -0.403 0.000 1.992 88 c CB 1.435 43.321 42.510 -1.040 0.000 2.358 88 c HN 0.869 9.099 8.230 -0.000 0.000 0.518 89 Q N 1.711 121.345 119.800 -0.277 0.000 2.284 89 Q HA 0.429 4.766 4.340 -0.005 0.000 0.269 89 Q C -1.479 174.263 176.000 -0.430 0.000 1.026 89 Q CA -0.011 55.548 55.803 -0.407 0.000 0.831 89 Q CB 2.306 30.699 28.738 -0.575 0.000 1.322 89 Q HN 0.993 9.263 8.270 -0.000 0.000 0.419 90 Q N 0.857 120.406 119.800 -0.418 0.000 2.222 90 Q HA 0.530 4.867 4.340 -0.005 0.000 0.252 90 Q C -0.231 175.569 176.000 -0.335 0.000 0.926 90 Q CA -0.253 55.325 55.803 -0.376 0.000 0.899 90 Q CB 1.737 30.310 28.738 -0.274 0.000 1.250 90 Q HN 0.536 8.806 8.270 -0.000 0.000 0.441 91 S N 0.362 115.884 115.700 -0.298 0.000 2.846 91 S HA 0.149 4.616 4.470 -0.005 0.000 0.249 91 S C 0.494 175.099 174.600 0.008 0.000 1.028 91 S CA -0.106 57.861 58.200 -0.388 0.000 1.043 91 S CB -0.221 62.733 63.200 -0.410 0.000 0.990 91 S HN 0.694 9.004 8.310 -0.000 0.000 0.564 92 N N 2.376 121.096 118.700 0.033 0.000 2.300 92 N HA 0.045 4.782 4.740 -0.005 0.000 0.179 92 N C 0.330 175.937 175.510 0.163 0.000 1.016 92 N CA 1.063 54.172 53.050 0.099 0.000 0.876 92 N CB 0.262 38.779 38.487 0.050 0.000 0.979 92 N HN 0.468 8.848 8.380 -0.000 0.000 0.432 93 S N -1.232 114.580 115.700 0.187 0.000 2.541 93 S HA 0.252 4.719 4.470 -0.005 0.000 0.280 93 S C -1.696 173.054 174.600 0.250 0.000 1.112 93 S CA -0.907 57.410 58.200 0.196 0.000 0.925 93 S CB 0.303 63.558 63.200 0.092 0.000 1.067 93 S HN 0.295 8.605 8.310 -0.000 0.000 0.479 94 W N 6.120 127.450 121.300 0.050 0.000 2.365 94 W HA 0.461 5.118 4.660 -0.006 0.000 0.316 94 W C -2.356 174.135 176.519 -0.047 0.000 1.164 94 W CA -1.956 55.343 57.345 -0.077 0.000 1.204 94 W CB 1.207 30.566 29.460 -0.169 0.000 1.213 94 W HN 0.626 8.806 8.180 -0.000 0.000 0.539 95 P HA 0.075 4.495 4.420 -0.000 0.000 0.275 95 P C -1.004 175.807 177.300 -0.816 0.000 1.227 95 P CA 0.089 62.072 63.100 -1.862 0.000 0.781 95 P CB 0.823 31.716 31.700 -1.346 0.000 0.906 96 Y N 1.093 120.912 120.300 -0.801 0.000 2.597 96 Y HA 0.235 4.783 4.550 -0.005 0.000 0.336 96 Y C 1.553 177.198 175.900 -0.426 0.000 1.216 96 Y CA -0.114 57.761 58.100 -0.376 0.000 1.463 96 Y CB -0.169 38.171 38.460 -0.200 0.000 1.303 96 Y HN 0.372 8.652 8.280 -0.000 0.000 0.576 97 T N 0.197 114.613 114.554 -0.230 0.000 2.900 97 T HA 0.754 5.101 4.350 -0.005 0.000 0.295 97 T C -0.983 173.512 174.700 -0.341 0.000 1.044 97 T CA -0.936 61.033 62.100 -0.219 0.000 0.995 97 T CB 1.342 70.136 68.868 -0.123 0.000 1.072 97 T HN 0.194 8.434 8.240 -0.000 0.000 0.473 98 F N 0.456 120.363 119.950 -0.072 0.000 2.470 98 F HA 0.691 5.215 4.527 -0.004 0.000 0.329 98 F C 1.311 177.108 175.800 -0.005 0.000 1.072 98 F CA -0.519 57.448 58.000 -0.054 0.000 0.989 98 F CB 1.477 40.413 39.000 -0.106 0.000 1.193 98 F HN 0.993 9.293 8.300 -0.000 0.000 0.481 99 G N 0.082 109.020 108.800 0.231 0.000 2.616 99 G HA2 0.369 4.327 3.960 -0.005 0.000 0.268 99 G HA3 0.369 4.327 3.960 -0.005 0.000 0.268 99 G C 0.960 176.025 174.900 0.275 0.000 1.213 99 G CA -0.280 44.922 45.100 0.170 0.000 0.926 99 G HN 0.931 9.221 8.290 -0.000 0.000 0.523 100 G N -1.367 107.550 108.800 0.195 0.000 2.679 100 G HA2 0.467 4.425 3.960 -0.005 0.000 0.212 100 G HA3 0.467 4.425 3.960 -0.005 0.000 0.212 100 G C 0.992 176.013 174.900 0.202 0.000 1.137 100 G CA 0.956 46.177 45.100 0.201 0.000 0.787 100 G HN 1.964 10.254 8.290 -0.000 0.000 0.534 101 G N -1.791 107.078 108.800 0.116 0.000 2.692 101 G HA2 0.109 4.067 3.960 -0.005 0.000 0.686 101 G HA3 0.109 4.067 3.960 -0.005 0.000 0.686 101 G C -0.568 174.281 174.900 -0.085 0.000 1.243 101 G CA -0.351 44.602 45.100 -0.245 0.000 0.782 101 G HN 0.581 8.871 8.290 -0.000 0.000 0.625 102 T N 1.839 116.359 114.554 -0.056 0.000 2.847 102 T HA 0.478 4.825 4.350 -0.005 0.000 0.291 102 T C 0.265 175.009 174.700 0.074 0.000 0.998 102 T CA -0.564 61.568 62.100 0.053 0.000 0.967 102 T CB 1.394 70.338 68.868 0.126 0.000 0.954 102 T HN 0.688 8.928 8.240 -0.000 0.000 0.441 103 K N 3.878 124.310 120.400 0.053 0.000 2.273 103 K HA 0.421 4.738 4.320 -0.005 0.000 0.287 103 K C -0.591 176.084 176.600 0.124 0.000 1.089 103 K CA -0.411 55.923 56.287 0.080 0.000 0.909 103 K CB 0.312 32.835 32.500 0.039 0.000 1.123 103 K HN 0.326 8.576 8.250 -0.000 0.000 0.473 104 V N 5.957 126.008 119.914 0.228 0.000 2.406 104 V HA 0.178 4.295 4.120 -0.005 0.000 0.272 104 V C -0.048 176.214 176.094 0.279 0.000 1.043 104 V CA -0.309 62.145 62.300 0.256 0.000 0.915 104 V CB 0.793 32.815 31.823 0.331 0.000 0.988 104 V HN 0.883 9.073 8.190 -0.000 0.000 0.466 105 E N 4.759 125.015 120.200 0.094 0.000 2.393 105 E HA 0.591 4.938 4.350 -0.005 0.000 0.273 105 E C -0.601 175.630 176.600 -0.615 0.000 0.918 105 E CA -1.052 55.191 56.400 -0.261 0.000 0.773 105 E CB 2.659 32.250 29.700 -0.181 0.000 1.275 105 E HN 0.496 8.856 8.360 -0.000 0.000 0.451 106 I N 1.309 121.060 120.570 -1.365 0.000 2.752 106 I HA 0.065 4.232 4.170 -0.005 0.000 0.287 106 I C -0.077 175.845 176.117 -0.325 0.000 1.188 106 I CA 0.451 61.156 61.300 -0.992 0.000 1.427 106 I CB 0.403 37.871 38.000 -0.887 0.000 1.365 106 I HN 0.646 8.856 8.210 -0.000 0.000 0.585 107 K N 0.000 120.327 120.400 -0.122 0.000 2.780 107 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 107 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 107 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 107 K HN 0.000 8.250 8.250 -0.000 0.000 0.543