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 2l1t_1_A DATA FIRST_RESID 1 DATA SEQUENCE GMSADGSEYG RYFEQLQKVN LTVRLGDTGS FDGTAAITSL KGSLAWLELF DATA SEQUENCE GAEQPPPNTL SEGAEVSVSV WTGGALCRCD GRVETLRDDR QFAIRLVGRV DATA SEQUENCE RELQRREYF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 M N 1.070 120.671 119.600 0.002 0.000 3.070 2 M HA 0.031 4.514 4.480 0.004 0.000 0.275 2 M C -0.681 175.625 176.300 0.011 0.000 1.510 2 M CA 0.399 55.702 55.300 0.006 0.000 1.608 2 M CB -1.543 31.060 32.600 0.005 0.000 1.266 2 M HN 0.131 8.422 8.290 0.001 0.000 0.514 3 S N 4.019 119.728 115.700 0.014 0.000 2.828 3 S HA 0.083 4.567 4.470 0.024 0.000 0.240 3 S C -1.334 173.285 174.600 0.030 0.000 0.912 3 S CA -0.089 58.124 58.200 0.022 0.000 1.100 3 S CB 0.710 63.922 63.200 0.019 0.000 1.271 3 S HN -0.087 8.199 8.310 0.011 0.030 0.476 4 A N 2.973 125.810 122.820 0.029 0.000 2.312 4 A HA -0.282 4.055 4.320 0.029 0.000 0.286 4 A C -0.654 176.950 177.584 0.034 0.000 1.425 4 A CA 0.476 52.534 52.037 0.035 0.000 0.748 4 A CB -1.219 17.808 19.000 0.046 0.000 1.126 4 A HN -0.066 8.098 8.150 0.024 0.000 0.368 5 D N -0.993 119.415 120.400 0.014 0.000 2.352 5 D HA -0.120 4.522 4.640 0.004 0.000 0.238 5 D C 0.255 176.541 176.300 -0.023 0.000 1.286 5 D CA -0.252 53.745 54.000 -0.005 0.000 0.923 5 D CB 1.492 42.277 40.800 -0.024 0.000 1.146 5 D HN -0.069 8.306 8.370 0.009 0.000 0.471 6 G N -3.458 105.295 108.800 -0.077 0.000 2.938 6 G HA2 0.110 3.926 3.960 -0.241 0.000 0.258 6 G HA3 0.110 3.967 3.960 -0.172 0.000 0.258 6 G C -1.483 173.199 174.900 -0.363 0.000 1.356 6 G CA -0.636 44.328 45.100 -0.226 0.000 1.052 6 G HN 0.300 8.551 8.290 -0.065 0.000 0.550 7 S N -0.761 114.571 115.700 -0.613 0.000 4.238 7 S HA 0.055 4.374 4.470 -0.251 0.000 0.167 7 S C -0.175 174.231 174.600 -0.323 0.000 0.921 7 S CA 0.666 58.625 58.200 -0.402 0.000 1.128 7 S CB 1.247 64.219 63.200 -0.380 0.000 1.636 7 S HN -0.111 7.637 8.310 -0.936 0.000 0.753 8 E N -0.584 119.403 120.200 -0.354 0.000 2.583 8 E HA 0.253 4.461 4.350 -0.236 0.000 0.213 8 E C 1.592 178.033 176.600 -0.265 0.000 0.989 8 E CA -0.388 55.869 56.400 -0.239 0.000 0.991 8 E CB 0.627 30.275 29.700 -0.088 0.000 1.040 8 E HN 0.189 8.264 8.360 -0.475 0.000 0.481 9 Y N 0.883 121.126 120.300 -0.096 0.000 2.145 9 Y HA -0.211 4.509 4.550 0.285 0.000 0.286 9 Y C 2.006 177.934 175.900 0.047 0.000 1.145 9 Y CA 1.864 60.007 58.100 0.071 0.000 1.148 9 Y CB -1.303 37.179 38.460 0.037 0.000 0.981 9 Y HN -0.017 8.002 8.280 -0.326 0.065 0.507 10 G N -4.870 103.999 108.800 0.114 0.000 2.776 10 G HA2 -0.185 4.062 3.960 0.168 0.000 0.209 10 G HA3 -0.185 3.802 3.960 0.044 0.000 0.209 10 G C 0.210 175.063 174.900 -0.078 0.000 1.145 10 G CA 0.245 45.383 45.100 0.063 0.000 0.791 10 G HN 0.221 8.553 8.290 0.070 0.000 0.530 11 R N -1.934 118.368 120.500 -0.331 0.000 2.236 11 R HA -0.102 4.127 4.340 -0.186 0.000 0.208 11 R C 0.310 176.440 176.300 -0.283 0.000 1.036 11 R CA 1.634 57.488 56.100 -0.411 0.000 1.001 11 R CB 0.024 29.943 30.300 -0.634 0.000 0.896 11 R HN -0.051 7.709 8.270 -0.503 0.208 0.464 12 Y N -4.427 115.927 120.300 0.090 0.000 2.736 12 Y HA 0.047 4.551 4.550 -0.076 0.000 0.272 12 Y C 0.175 175.957 175.900 -0.197 0.000 1.118 12 Y CA -0.172 57.883 58.100 -0.075 0.000 1.248 12 Y CB 1.152 39.523 38.460 -0.149 0.000 1.437 12 Y HN -0.415 7.520 8.280 -0.331 0.146 0.481 13 F N -2.591 117.457 119.950 0.163 0.000 2.380 13 F HA -0.005 4.586 4.527 0.107 0.000 0.325 13 F C -0.478 175.365 175.800 0.072 0.000 1.136 13 F CA 0.478 58.542 58.000 0.107 0.000 1.171 13 F CB 1.346 40.402 39.000 0.094 0.000 1.230 13 F HN -0.051 8.497 8.300 0.413 0.000 0.554 14 E N 0.159 120.501 120.200 0.236 0.000 2.408 14 E HA 0.206 4.640 4.350 0.140 0.000 0.275 14 E C 0.329 177.018 176.600 0.148 0.000 0.935 14 E CA -1.333 55.158 56.400 0.152 0.000 0.775 14 E CB 3.466 33.226 29.700 0.100 0.000 1.277 14 E HN -0.012 8.507 8.360 0.265 0.000 0.455 15 Q N 2.757 122.623 119.800 0.110 0.000 2.364 15 Q HA -0.206 4.200 4.340 0.109 0.000 0.209 15 Q C -0.323 175.729 176.000 0.088 0.000 0.977 15 Q CA 2.685 58.545 55.803 0.096 0.000 0.885 15 Q CB -0.164 28.617 28.738 0.071 0.000 0.941 15 Q HN 0.576 8.902 8.270 0.093 0.000 0.464 16 L N -5.532 115.743 121.223 0.087 0.000 3.217 16 L HA 0.373 4.943 4.340 0.063 -0.192 0.288 16 L C 0.286 177.216 176.870 0.100 0.000 1.202 16 L CA -0.636 54.249 54.840 0.074 0.000 1.027 16 L CB 1.338 43.429 42.059 0.053 0.000 1.427 16 L HN -0.298 8.260 8.230 0.091 -0.274 0.600 17 Q N -0.080 119.794 119.800 0.124 0.000 2.396 17 Q HA -0.126 4.294 4.340 0.134 0.000 0.221 17 Q C -1.593 174.517 176.000 0.183 0.000 1.025 17 Q CA 0.239 56.128 55.803 0.142 0.000 0.946 17 Q CB 1.608 30.423 28.738 0.128 0.000 1.224 17 Q HN -0.615 7.623 8.270 0.131 0.111 0.539 18 K N -0.486 120.036 120.400 0.203 0.000 2.281 18 K HA 0.557 5.144 4.320 0.251 -0.117 0.242 18 K C -1.862 174.845 176.600 0.179 0.000 0.971 18 K CA -1.758 54.675 56.287 0.244 0.000 0.834 18 K CB 2.577 35.325 32.500 0.413 0.000 1.181 18 K HN 0.018 8.374 8.250 0.176 0.000 0.435 19 V N -6.609 113.415 119.914 0.182 0.000 2.789 19 V HA 0.536 4.939 4.120 0.142 -0.198 0.311 19 V C -1.053 175.111 176.094 0.117 0.000 1.073 19 V CA -3.021 59.379 62.300 0.167 0.000 0.921 19 V CB 3.285 35.252 31.823 0.241 0.000 1.009 19 V HN 0.440 8.753 8.190 0.205 0.000 0.426 20 N N 2.280 121.024 118.700 0.074 0.000 2.297 20 N HA 0.119 5.044 4.740 0.039 -0.162 0.232 20 N C -0.243 175.313 175.510 0.076 0.000 1.311 20 N CA 1.149 54.229 53.050 0.049 0.000 0.897 20 N CB 1.360 39.854 38.487 0.012 0.000 1.137 20 N HN 0.134 8.498 8.380 0.057 0.051 0.449 21 L N -0.451 120.810 121.223 0.063 0.000 2.980 21 L HA 0.310 4.715 4.340 0.109 0.000 0.314 21 L C -0.475 176.421 176.870 0.042 0.000 1.303 21 L CA -1.364 53.535 54.840 0.098 0.000 0.785 21 L CB 0.194 42.371 42.059 0.197 0.000 1.190 21 L HN 0.123 8.369 8.230 0.027 0.000 0.567 22 T N 4.993 119.551 114.554 0.006 0.000 2.734 22 T HA -0.219 4.283 4.350 -0.037 -0.174 0.269 22 T C -0.450 174.254 174.700 0.007 0.000 0.964 22 T CA 1.478 63.571 62.100 -0.013 0.000 1.226 22 T CB -1.546 67.310 68.868 -0.021 0.000 0.910 22 T HN 0.383 8.671 8.240 0.008 -0.043 0.534 23 V N 8.202 128.138 119.914 0.038 0.000 2.364 23 V HA 0.016 4.138 4.120 0.003 0.000 0.272 23 V C -0.739 175.375 176.094 0.034 0.000 1.036 23 V CA -0.892 61.432 62.300 0.039 0.000 0.880 23 V CB 0.965 32.840 31.823 0.086 0.000 0.991 23 V HN 0.782 8.947 8.190 0.055 0.058 0.460 24 R N 8.835 129.339 120.500 0.006 0.000 2.473 24 R HA -0.233 4.113 4.340 0.010 0.000 0.315 24 R C -1.218 175.088 176.300 0.011 0.000 0.972 24 R CA 0.682 56.785 56.100 0.005 0.000 1.047 24 R CB 0.071 30.366 30.300 -0.008 0.000 0.932 24 R HN -0.217 8.048 8.270 -0.008 0.000 0.411 25 L N 8.606 129.843 121.223 0.024 0.000 2.353 25 L HA 0.325 4.669 4.340 0.006 0.000 0.269 25 L C 0.034 176.909 176.870 0.008 0.000 1.085 25 L CA -1.076 53.776 54.840 0.020 0.000 0.938 25 L CB -0.622 41.465 42.059 0.046 0.000 1.312 25 L HN 0.293 8.450 8.230 0.030 0.092 0.429 26 G N 2.535 111.334 108.800 -0.002 0.000 2.448 26 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.219 26 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.219 26 G C -0.068 174.830 174.900 -0.003 0.000 1.127 26 G CA 1.770 46.867 45.100 -0.004 0.000 0.766 26 G HN 0.341 8.627 8.290 -0.008 0.000 0.552 27 D N -0.888 119.510 120.400 -0.004 0.000 2.367 27 D HA 0.115 4.753 4.640 -0.003 0.000 0.207 27 D C -0.056 176.245 176.300 0.001 0.000 1.034 27 D CA 1.139 55.137 54.000 -0.004 0.000 0.861 27 D CB 0.160 40.955 40.800 -0.009 0.000 0.943 27 D HN 0.133 8.485 8.370 -0.007 0.014 0.515 28 T N -2.877 111.682 114.554 0.007 0.000 3.176 28 T HA 0.145 4.502 4.350 0.012 0.000 0.259 28 T C 0.206 174.921 174.700 0.026 0.000 0.978 28 T CA 0.133 62.242 62.100 0.016 0.000 1.050 28 T CB 2.951 71.828 68.868 0.017 0.000 1.136 28 T HN -0.389 7.682 8.240 0.008 0.174 0.465 29 G N 1.292 110.110 108.800 0.030 0.000 2.294 29 G HA2 -0.093 3.880 3.960 0.022 0.000 0.061 29 G HA3 -0.093 3.892 3.960 0.042 0.000 0.061 29 G C -2.521 172.401 174.900 0.038 0.000 0.835 29 G CA 0.534 45.654 45.100 0.033 0.000 1.182 29 G HN -0.074 8.104 8.290 0.026 0.128 0.449 30 S N 1.036 116.768 115.700 0.054 0.000 2.651 30 S HA 0.685 5.419 4.470 0.068 -0.223 0.279 30 S C -1.647 173.030 174.600 0.127 0.000 1.148 30 S CA -0.647 57.591 58.200 0.063 0.000 0.837 30 S CB 3.579 66.791 63.200 0.020 0.000 1.138 30 S HN -0.187 8.159 8.310 0.060 0.000 0.478 31 F N 2.438 122.383 119.950 -0.009 0.000 2.745 31 F HA 0.156 4.687 4.527 0.007 0.000 0.343 31 F C -2.603 173.202 175.800 0.009 0.000 1.196 31 F CA -0.022 57.978 58.000 0.000 0.000 1.021 31 F CB 2.977 41.973 39.000 -0.005 0.000 1.297 31 F HN 0.552 8.926 8.300 0.123 0.000 0.486 32 D N 8.065 128.084 120.400 -0.634 0.000 2.420 32 D HA 0.349 5.067 4.640 -0.178 -0.185 0.255 32 D C -0.740 175.324 176.300 -0.393 0.000 1.185 32 D CA -0.682 53.122 54.000 -0.327 0.000 0.904 32 D CB 1.007 41.697 40.800 -0.183 0.000 1.102 32 D HN 0.055 7.979 8.370 -0.743 0.000 0.534 33 G N 0.935 109.577 108.800 -0.264 0.000 3.075 33 G HA2 0.457 4.294 3.960 -0.205 0.000 0.253 33 G HA3 0.457 4.392 3.960 -0.041 0.000 0.253 33 G C -2.129 172.776 174.900 0.008 0.000 1.353 33 G CA -1.995 43.022 45.100 -0.138 0.000 1.051 33 G HN -0.568 7.635 8.290 -0.145 0.000 0.553 34 T N -2.485 112.119 114.554 0.083 0.000 2.900 34 T HA 0.736 5.318 4.350 0.093 -0.176 0.295 34 T C -1.837 173.029 174.700 0.277 0.000 1.044 34 T CA -1.665 60.501 62.100 0.109 0.000 0.995 34 T CB 2.887 71.707 68.868 -0.080 0.000 1.072 34 T HN 0.024 8.341 8.240 0.128 0.000 0.473 35 A N 0.968 123.971 122.820 0.306 0.000 2.549 35 A HA 0.365 4.974 4.320 0.383 -0.060 0.297 35 A C -2.870 174.911 177.584 0.329 0.000 1.061 35 A CA -1.141 51.077 52.037 0.301 0.000 0.690 35 A CB 3.217 22.248 19.000 0.051 0.000 1.287 35 A HN 0.515 8.812 8.150 0.245 0.000 0.402 36 A N 1.362 124.313 122.820 0.218 0.000 2.351 36 A HA 0.259 4.842 4.320 0.271 -0.100 0.257 36 A C -0.882 176.741 177.584 0.065 0.000 1.087 36 A CA -1.359 50.765 52.037 0.144 0.000 0.798 36 A CB 0.886 19.860 19.000 -0.044 0.000 1.033 36 A HN -0.052 8.117 8.150 0.031 0.000 0.488 37 I N -1.124 119.504 120.570 0.095 0.000 2.823 37 I HA 0.218 4.599 4.170 0.066 -0.172 0.290 37 I C 1.544 177.698 176.117 0.062 0.000 1.091 37 I CA 0.945 62.295 61.300 0.085 0.000 1.365 37 I CB 0.701 38.776 38.000 0.124 0.000 1.427 37 I HN 0.430 8.609 8.210 0.131 0.109 0.583 38 T N 0.168 114.768 114.554 0.077 0.000 3.048 38 T HA 0.263 4.659 4.350 0.037 -0.024 0.254 38 T C -0.214 174.528 174.700 0.069 0.000 0.942 38 T CA -0.225 61.909 62.100 0.057 0.000 0.931 38 T CB 2.061 70.954 68.868 0.041 0.000 1.220 38 T HN 0.610 8.916 8.240 0.110 0.000 0.503 39 S N 2.040 117.810 115.700 0.118 0.000 2.572 39 S HA 0.312 4.828 4.470 0.077 0.000 0.274 39 S C -2.695 171.997 174.600 0.153 0.000 1.150 39 S CA 0.003 58.273 58.200 0.116 0.000 0.944 39 S CB 2.581 65.839 63.200 0.098 0.000 1.071 39 S HN -0.662 7.745 8.310 0.162 0.000 0.479 40 L N 5.367 126.661 121.223 0.117 0.000 2.406 40 L HA 0.621 5.199 4.340 0.118 -0.168 0.272 40 L C -1.391 175.536 176.870 0.095 0.000 0.980 40 L CA -0.674 54.233 54.840 0.111 0.000 0.831 40 L CB 3.441 45.566 42.059 0.109 0.000 1.253 40 L HN -0.009 8.540 8.230 0.093 -0.263 0.406 41 K N 5.032 125.492 120.400 0.099 0.000 2.752 41 K HA 0.411 4.770 4.320 0.065 0.000 0.199 41 K C -0.540 176.107 176.600 0.079 0.000 1.069 41 K CA -1.634 54.703 56.287 0.084 0.000 1.033 41 K CB -0.064 32.493 32.500 0.095 0.000 1.229 41 K HN 0.886 9.090 8.250 0.107 0.110 0.572 42 G N 5.999 114.842 108.800 0.071 0.000 2.565 42 G HA2 -0.408 3.576 3.960 0.040 0.000 0.295 42 G HA3 -0.408 3.538 3.960 0.046 0.041 0.295 42 G C 0.189 175.195 174.900 0.176 0.000 1.165 42 G CA 1.091 46.235 45.100 0.072 0.000 0.977 42 G HN 0.413 8.741 8.290 0.063 0.000 0.546 43 S N 3.532 119.344 115.700 0.188 0.000 2.507 43 S HA -0.162 4.578 4.470 0.450 0.000 0.235 43 S C -0.145 174.486 174.600 0.052 0.000 0.988 43 S CA 1.933 60.282 58.200 0.250 0.000 0.944 43 S CB 0.714 64.056 63.200 0.237 0.000 0.762 43 S HN -0.029 8.266 8.310 0.111 0.082 0.526 44 L N 1.928 123.179 121.223 0.046 0.000 2.317 44 L HA 0.802 5.329 4.340 -0.057 -0.222 0.281 44 L C -2.358 174.519 176.870 0.012 0.000 1.024 44 L CA -0.773 54.071 54.840 0.007 0.000 0.810 44 L CB 3.376 45.479 42.059 0.074 0.000 1.240 44 L HN -0.595 7.489 8.230 0.082 0.196 0.427 45 A N 3.578 126.365 122.820 -0.055 0.000 2.435 45 A HA 0.883 5.425 4.320 0.105 -0.159 0.296 45 A C -2.165 175.383 177.584 -0.060 0.000 1.147 45 A CA -1.697 50.344 52.037 0.007 0.000 0.775 45 A CB 3.832 22.809 19.000 -0.039 0.000 1.340 45 A HN 0.474 8.539 8.150 -0.141 0.000 0.427 46 W N -3.145 118.147 121.300 -0.013 0.000 2.883 46 W HA 0.526 5.347 4.660 -0.025 -0.176 0.335 46 W C -1.900 174.566 176.519 -0.088 0.000 1.083 46 W CA -0.550 56.773 57.345 -0.037 0.000 1.233 46 W CB 4.062 33.506 29.460 -0.026 0.000 1.412 46 W HN 0.243 8.556 8.180 0.222 0.000 0.490 47 L N -0.646 120.575 121.223 -0.004 0.000 2.309 47 L HA 0.848 5.334 4.340 -0.081 -0.195 0.261 47 L C -0.527 176.197 176.870 -0.242 0.000 1.021 47 L CA -1.747 52.971 54.840 -0.203 0.000 0.823 47 L CB 4.387 46.148 42.059 -0.496 0.000 1.366 47 L HN 0.951 9.128 8.230 -0.090 0.000 0.423 48 E N -1.267 118.804 120.200 -0.215 0.000 2.921 48 E HA 0.326 4.712 4.350 -0.149 -0.125 0.203 48 E C -0.346 176.181 176.600 -0.122 0.000 0.975 48 E CA -1.107 55.202 56.400 -0.152 0.000 1.225 48 E CB 1.635 31.278 29.700 -0.096 0.000 1.048 48 E HN -0.072 8.195 8.360 -0.155 0.000 0.477 49 L N -3.244 117.909 121.223 -0.116 0.000 3.434 49 L HA -0.412 4.124 4.340 0.122 -0.123 0.332 49 L C -1.141 175.771 176.870 0.069 0.000 1.130 49 L CA 1.284 56.156 54.840 0.053 0.000 1.259 49 L CB -0.486 41.638 42.059 0.108 0.000 1.246 49 L HN -0.581 7.485 8.230 -0.274 0.000 0.520 50 F N -1.266 118.711 119.950 0.046 0.000 2.831 50 F HA 0.254 4.799 4.527 0.029 0.000 0.334 50 F C 0.316 176.141 175.800 0.043 0.000 1.071 50 F CA 0.021 58.044 58.000 0.039 0.000 1.172 50 F CB 2.501 41.526 39.000 0.042 0.000 1.054 50 F HN 0.206 8.676 8.300 0.283 0.000 0.572 51 G N -2.189 106.722 108.800 0.184 0.000 2.349 51 G HA2 -0.119 3.904 3.960 0.106 0.000 0.294 51 G HA3 -0.119 3.949 3.960 0.180 0.000 0.294 51 G C -1.802 173.175 174.900 0.128 0.000 1.380 51 G CA 0.139 45.329 45.100 0.149 0.000 0.811 51 G HN -0.770 7.628 8.290 0.180 0.000 0.519 52 A N -1.320 121.564 122.820 0.106 0.000 2.209 52 A HA -0.038 4.334 4.320 0.087 0.000 0.212 52 A C 0.226 177.883 177.584 0.121 0.000 1.158 52 A CA 1.062 53.157 52.037 0.095 0.000 0.742 52 A CB 0.231 19.275 19.000 0.072 0.000 0.790 52 A HN 0.153 8.361 8.150 0.098 0.000 0.472 53 E N 0.158 120.450 120.200 0.152 0.000 1.881 53 E HA -0.098 4.366 4.350 0.191 0.000 0.264 53 E C -1.037 175.752 176.600 0.314 0.000 1.243 53 E CA 0.178 56.702 56.400 0.207 0.000 0.965 53 E CB -0.841 28.962 29.700 0.172 0.000 1.055 53 E HN -0.008 8.378 8.360 0.149 0.063 0.412 54 Q N 3.422 123.380 119.800 0.263 0.000 2.413 54 Q HA 0.331 4.852 4.340 0.301 0.000 0.276 54 Q C -2.236 173.685 176.000 -0.132 0.000 1.099 54 Q CA -2.932 52.974 55.803 0.171 0.000 0.814 54 Q CB 1.062 29.859 28.738 0.100 0.000 1.379 54 Q HN -0.566 7.817 8.270 0.187 0.000 0.436 55 P HA 0.182 3.564 4.420 -1.730 0.000 0.275 55 P C -1.884 175.155 177.300 -0.435 0.000 1.266 55 P CA -1.107 61.360 63.100 -1.054 0.000 0.793 55 P CB -0.808 30.246 31.700 -1.077 0.000 1.074 56 P HA 0.129 4.471 4.420 -0.130 0.000 0.270 56 P C -1.597 175.613 177.300 -0.150 0.000 1.223 56 P CA -1.465 61.528 63.100 -0.179 0.000 0.785 56 P CB -1.207 30.415 31.700 -0.130 0.000 0.923 57 P HA 0.061 4.440 4.420 -0.069 0.000 0.274 57 P C 0.460 177.719 177.300 -0.068 0.000 1.260 57 P CA -0.126 62.933 63.100 -0.068 0.000 0.793 57 P CB 0.637 32.312 31.700 -0.042 0.000 1.048 58 N N -4.934 113.733 118.700 -0.054 0.000 2.758 58 N HA -0.428 4.287 4.740 -0.042 0.000 0.245 58 N C -0.369 175.104 175.510 -0.061 0.000 1.059 58 N CA 2.107 55.128 53.050 -0.048 0.000 0.900 58 N CB -1.511 36.954 38.487 -0.036 0.000 1.145 58 N HN 0.607 8.960 8.380 -0.045 0.000 0.590 59 T N -0.100 114.402 114.554 -0.086 0.000 3.045 59 T HA 0.002 4.309 4.350 -0.073 0.000 0.239 59 T C 0.290 174.925 174.700 -0.109 0.000 1.008 59 T CA 2.273 64.316 62.100 -0.096 0.000 1.143 59 T CB 0.857 69.651 68.868 -0.122 0.000 0.894 59 T HN -0.596 7.470 8.240 -0.097 0.115 0.451 60 L N 1.820 122.958 121.223 -0.141 0.000 2.485 60 L HA -0.119 4.118 4.340 -0.171 0.000 0.275 60 L C -1.382 175.410 176.870 -0.130 0.000 1.207 60 L CA 0.981 55.721 54.840 -0.168 0.000 0.855 60 L CB 0.485 42.406 42.059 -0.230 0.000 1.114 60 L HN 0.146 8.289 8.230 -0.144 0.000 0.485 61 S N 0.478 116.098 115.700 -0.134 0.000 2.618 61 S HA 0.146 4.566 4.470 -0.084 0.000 0.277 61 S C -0.609 173.921 174.600 -0.116 0.000 1.138 61 S CA -1.014 57.126 58.200 -0.100 0.000 0.844 61 S CB 3.049 66.206 63.200 -0.072 0.000 1.127 61 S HN -0.401 7.814 8.310 -0.159 0.000 0.474 62 E N -0.387 119.765 120.200 -0.081 0.000 2.478 62 E HA -0.199 4.088 4.350 -0.104 0.000 0.198 62 E C 0.076 176.629 176.600 -0.078 0.000 1.046 62 E CA 1.050 57.404 56.400 -0.077 0.000 0.870 62 E CB 0.252 29.931 29.700 -0.035 0.000 0.818 62 E HN 0.437 8.762 8.360 -0.059 0.000 0.527 63 G N -4.703 104.052 108.800 -0.074 0.000 4.424 63 G HA2 0.176 4.096 3.960 -0.067 0.000 0.287 63 G HA3 0.176 4.107 3.960 -0.048 0.000 0.287 63 G C -1.726 173.134 174.900 -0.068 0.000 1.023 63 G CA -1.173 43.889 45.100 -0.063 0.000 0.790 63 G HN -0.366 7.783 8.290 -0.077 0.095 0.468 64 A N 1.457 124.223 122.820 -0.089 0.000 2.511 64 A HA 0.011 4.291 4.320 -0.065 0.000 0.242 64 A C -0.984 176.554 177.584 -0.077 0.000 1.069 64 A CA 0.121 52.108 52.037 -0.084 0.000 0.763 64 A CB 0.834 19.767 19.000 -0.111 0.000 1.001 64 A HN -0.753 7.329 8.150 -0.113 0.000 0.498 65 E N 2.549 122.714 120.200 -0.057 0.000 2.324 65 E HA 0.111 4.598 4.350 -0.057 -0.171 0.271 65 E C -0.521 176.049 176.600 -0.050 0.000 1.028 65 E CA -0.845 55.524 56.400 -0.051 0.000 0.890 65 E CB 0.034 29.711 29.700 -0.038 0.000 1.004 65 E HN 0.089 8.419 8.360 -0.049 0.000 0.431 66 V N -2.291 117.590 119.914 -0.054 0.000 2.925 66 V HA 1.007 5.306 4.120 -0.029 -0.196 0.311 66 V C -1.816 174.257 176.094 -0.036 0.000 1.104 66 V CA -2.657 59.618 62.300 -0.041 0.000 0.954 66 V CB 3.952 35.745 31.823 -0.050 0.000 1.022 66 V HN 0.064 8.106 8.190 -0.060 0.112 0.427 67 S N 1.586 117.273 115.700 -0.021 0.000 2.500 67 S HA 0.647 5.226 4.470 -0.036 -0.131 0.301 67 S C -1.199 173.400 174.600 -0.002 0.000 1.092 67 S CA -2.056 56.130 58.200 -0.023 0.000 1.030 67 S CB 2.035 65.218 63.200 -0.029 0.000 1.031 67 S HN 0.182 8.379 8.310 -0.012 0.106 0.483 68 V N 2.236 122.155 119.914 0.009 0.000 2.834 68 V HA 0.896 5.318 4.120 0.069 -0.261 0.313 68 V C -1.524 174.601 176.094 0.052 0.000 1.060 68 V CA -3.464 58.876 62.300 0.065 0.000 0.989 68 V CB 2.757 34.643 31.823 0.106 0.000 1.041 68 V HN 0.859 8.937 8.190 -0.009 0.106 0.459 69 S N 1.908 117.631 115.700 0.038 0.000 2.566 69 S HA 0.483 5.033 4.470 -0.109 -0.145 0.273 69 S C -1.896 172.623 174.600 -0.134 0.000 1.157 69 S CA -0.816 57.325 58.200 -0.098 0.000 0.938 69 S CB 2.708 65.800 63.200 -0.180 0.000 1.087 69 S HN -0.152 8.292 8.310 0.076 -0.089 0.474 70 V N 3.380 123.111 119.914 -0.305 0.000 2.925 70 V HA 0.409 4.464 4.120 -0.107 0.000 0.311 70 V C -2.096 173.769 176.094 -0.381 0.000 1.104 70 V CA -1.192 60.944 62.300 -0.273 0.000 0.954 70 V CB 4.672 36.318 31.823 -0.294 0.000 1.022 70 V HN 0.781 8.727 8.190 -0.406 0.000 0.427 71 W N 5.073 126.293 121.300 -0.133 0.000 2.390 71 W HA 0.488 5.226 4.660 -0.123 -0.152 0.312 71 W C 0.032 176.488 176.519 -0.106 0.000 1.123 71 W CA -1.213 56.063 57.345 -0.115 0.000 1.202 71 W CB 1.558 30.966 29.460 -0.088 0.000 1.251 71 W HN 0.381 8.686 8.180 0.208 0.000 0.511 72 T N 3.817 118.435 114.554 0.108 0.000 3.089 72 T HA 0.356 4.754 4.350 0.080 0.000 0.340 72 T C 0.795 175.543 174.700 0.079 0.000 1.008 72 T CA -0.692 61.450 62.100 0.070 0.000 1.096 72 T CB 0.345 69.233 68.868 0.034 0.000 1.024 72 T HN 0.017 8.309 8.240 0.086 0.000 0.477 73 G N 6.671 115.521 108.800 0.084 0.000 2.422 73 G HA2 -0.332 3.652 3.960 0.040 0.000 0.301 73 G HA3 -0.332 3.654 3.960 0.043 0.000 0.301 73 G C -0.344 174.587 174.900 0.051 0.000 0.981 73 G CA 0.422 45.554 45.100 0.054 0.000 0.994 73 G HN 0.660 8.999 8.290 0.081 0.000 0.514 74 G N -2.661 106.183 108.800 0.074 0.000 3.914 74 G HA2 -0.081 3.903 3.960 0.040 0.000 0.187 74 G HA3 -0.081 3.898 3.960 0.032 0.000 0.187 74 G C -1.858 173.087 174.900 0.074 0.000 0.927 74 G CA 0.571 45.702 45.100 0.052 0.000 0.893 74 G HN -0.313 8.051 8.290 0.124 0.000 0.354 75 A N -1.540 121.329 122.820 0.082 0.000 2.529 75 A HA 0.617 5.050 4.320 0.189 0.000 0.296 75 A C -2.656 174.906 177.584 -0.036 0.000 1.205 75 A CA -1.128 50.950 52.037 0.067 0.000 0.671 75 A CB 2.460 21.425 19.000 -0.059 0.000 1.301 75 A HN -0.732 7.453 8.150 0.059 0.000 0.450 76 L N -1.302 119.652 121.223 -0.449 0.000 2.283 76 L HA 0.254 3.839 4.340 -1.258 0.000 0.287 76 L C -1.849 174.675 176.870 -0.576 0.000 1.073 76 L CA -0.597 53.626 54.840 -1.029 0.000 0.822 76 L CB 0.697 41.862 42.059 -1.490 0.000 1.186 76 L HN 0.394 8.336 8.230 -0.306 0.104 0.436 77 C N 6.393 125.383 119.300 -0.517 0.000 2.322 77 C HA 0.159 4.572 4.460 -0.379 -0.180 0.343 77 C C -1.348 173.434 174.990 -0.346 0.000 1.190 77 C CA 0.062 58.823 59.018 -0.427 0.000 1.704 77 C CB -0.612 26.834 27.740 -0.490 0.000 2.293 77 C HN 0.879 8.763 8.230 -0.576 0.000 0.523 78 R N 6.093 126.461 120.500 -0.220 0.000 2.854 78 R HA 0.435 4.823 4.340 -0.032 -0.068 0.271 78 R C -2.128 174.171 176.300 -0.001 0.000 0.996 78 R CA -1.929 54.111 56.100 -0.100 0.000 0.961 78 R CB 3.568 33.772 30.300 -0.160 0.000 1.182 78 R HN 0.184 8.328 8.270 -0.210 0.000 0.479 79 C N 1.502 120.828 119.300 0.043 0.000 2.782 79 C HA 0.399 4.842 4.460 -0.028 0.000 0.328 79 C C -1.945 173.012 174.990 -0.055 0.000 1.145 79 C CA -1.423 57.586 59.018 -0.015 0.000 1.358 79 C CB 3.203 30.907 27.740 -0.059 0.000 1.841 79 C HN 0.665 8.820 8.230 0.049 0.105 0.477 80 D N 6.328 126.690 120.400 -0.064 0.000 2.344 80 D HA 0.085 4.692 4.640 -0.055 0.000 0.244 80 D C -0.520 175.724 176.300 -0.094 0.000 1.134 80 D CA 0.549 54.511 54.000 -0.064 0.000 0.930 80 D CB 1.491 42.264 40.800 -0.046 0.000 1.175 80 D HN 0.286 8.620 8.370 -0.060 0.000 0.437 81 G N -2.966 105.783 108.800 -0.084 0.000 2.548 81 G HA2 0.575 4.574 3.960 -0.110 0.000 0.301 81 G HA3 0.575 4.462 3.960 -0.121 0.000 0.301 81 G C -2.258 172.594 174.900 -0.080 0.000 1.349 81 G CA 0.427 45.466 45.100 -0.101 0.000 0.792 81 G HN 0.056 8.305 8.290 -0.067 0.000 0.481 82 R N -2.594 117.854 120.500 -0.086 0.000 2.888 82 R HA 0.815 5.283 4.340 -0.079 -0.175 0.266 82 R C 0.871 177.108 176.300 -0.104 0.000 1.020 82 R CA -2.476 53.574 56.100 -0.083 0.000 0.963 82 R CB 3.608 33.868 30.300 -0.068 0.000 1.197 82 R HN 0.038 8.248 8.270 -0.099 0.000 0.481 83 V N 1.301 121.142 119.914 -0.121 0.000 2.490 83 V HA -0.295 3.734 4.120 -0.151 0.000 0.250 83 V C 1.792 177.794 176.094 -0.153 0.000 1.061 83 V CA 3.781 65.987 62.300 -0.156 0.000 1.064 83 V CB -0.265 31.433 31.823 -0.209 0.000 0.670 83 V HN 0.442 8.562 8.190 -0.116 0.000 0.461 84 E N -2.672 117.460 120.200 -0.113 0.000 4.277 84 E HA -0.339 3.976 4.350 -0.058 0.000 0.189 84 E C -0.478 176.083 176.600 -0.065 0.000 1.264 84 E CA 2.664 59.013 56.400 -0.086 0.000 2.321 84 E CB -0.782 28.859 29.700 -0.098 0.000 1.841 84 E HN -0.111 8.164 8.360 -0.098 0.026 0.373 85 T N 1.590 116.085 114.554 -0.099 0.000 3.313 85 T HA 0.180 4.540 4.350 0.017 0.000 0.333 85 T C -1.497 173.185 174.700 -0.031 0.000 0.904 85 T CA -0.357 61.737 62.100 -0.008 0.000 1.079 85 T CB 0.749 69.687 68.868 0.118 0.000 1.017 85 T HN -0.048 8.012 8.240 -0.191 0.065 0.471 86 L N 6.240 127.464 121.223 0.003 0.000 2.472 86 L HA -0.132 4.250 4.340 0.070 0.000 0.260 86 L C -0.707 176.289 176.870 0.210 0.000 1.209 86 L CA 1.338 56.217 54.840 0.065 0.000 0.817 86 L CB 1.421 43.474 42.059 -0.010 0.000 1.106 86 L HN 0.438 8.667 8.230 -0.002 0.000 0.479 87 R N 0.766 121.444 120.500 0.297 0.000 2.562 87 R HA 0.144 4.623 4.340 0.232 0.000 0.191 87 R C -0.853 175.567 176.300 0.200 0.000 0.835 87 R CA -0.025 56.249 56.100 0.292 0.000 1.036 87 R CB 2.884 33.445 30.300 0.435 0.000 1.437 87 R HN 0.313 8.775 8.270 0.319 0.000 0.654 88 D N -2.001 118.534 120.400 0.226 0.000 2.626 88 D HA 0.225 4.935 4.640 0.117 0.000 0.278 88 D C -0.837 175.589 176.300 0.209 0.000 1.211 88 D CA -0.617 53.483 54.000 0.167 0.000 0.903 88 D CB 3.456 44.339 40.800 0.139 0.000 1.408 88 D HN -0.057 8.501 8.370 0.313 0.000 0.454 89 D N -0.935 119.548 120.400 0.138 0.000 2.384 89 D HA -0.203 4.475 4.640 0.064 0.000 0.222 89 D C -0.338 176.116 176.300 0.257 0.000 0.976 89 D CA 2.293 56.364 54.000 0.119 0.000 0.915 89 D CB -0.069 40.754 40.800 0.038 0.000 0.896 89 D HN 0.420 8.847 8.370 0.096 0.000 0.523 90 R N -9.138 111.547 120.500 0.309 0.000 2.582 90 R HA 0.127 4.696 4.340 0.381 0.000 0.285 90 R C -1.410 174.923 176.300 0.055 0.000 0.940 90 R CA -0.156 56.096 56.100 0.253 0.000 1.072 90 R CB 1.240 31.617 30.300 0.129 0.000 1.527 90 R HN -0.440 7.864 8.270 0.257 0.120 0.538 91 Q N 0.061 119.961 119.800 0.166 0.000 2.330 91 Q HA 0.719 5.186 4.340 -0.149 -0.216 0.269 91 Q C -1.988 174.204 176.000 0.321 0.000 1.022 91 Q CA -1.380 54.476 55.803 0.088 0.000 0.796 91 Q CB 3.530 32.377 28.738 0.181 0.000 1.271 91 Q HN -0.766 7.584 8.270 0.331 0.119 0.450 92 F N -2.058 117.974 119.950 0.136 0.000 2.744 92 F HA 0.507 4.877 4.527 -0.262 0.000 0.311 92 F C -2.623 172.664 175.800 -0.854 0.000 1.144 92 F CA -1.274 56.568 58.000 -0.264 0.000 0.938 92 F CB 2.089 40.993 39.000 -0.161 0.000 1.292 92 F HN -0.134 7.995 8.300 -0.284 0.000 0.444 93 A N -1.005 120.991 122.820 -1.372 0.000 2.267 93 A HA 0.910 4.387 4.320 -1.686 -0.168 0.271 93 A C -1.049 176.282 177.584 -0.421 0.000 1.131 93 A CA -1.484 49.738 52.037 -1.359 0.000 0.818 93 A CB 1.511 19.712 19.000 -1.330 0.000 1.118 93 A HN -0.156 7.404 8.150 -0.982 0.000 0.501 94 I N -9.753 110.617 120.570 -0.334 0.000 2.918 94 I HA 0.578 4.944 4.170 -0.160 -0.292 0.301 94 I C -2.016 173.990 176.117 -0.186 0.000 1.312 94 I CA -1.143 60.048 61.300 -0.182 0.000 1.007 94 I CB 4.509 42.446 38.000 -0.105 0.000 1.281 94 I HN -0.099 7.860 8.210 -0.418 0.000 0.440 95 R N 3.200 123.610 120.500 -0.151 0.000 2.388 95 R HA 0.711 5.238 4.340 -0.118 -0.257 0.314 95 R C -1.030 175.178 176.300 -0.153 0.000 0.959 95 R CA -2.809 53.218 56.100 -0.122 0.000 0.851 95 R CB 2.754 33.010 30.300 -0.073 0.000 1.168 95 R HN 0.715 8.903 8.270 -0.136 0.000 0.472 96 L N 7.596 128.676 121.223 -0.238 0.000 2.410 96 L HA 0.110 4.384 4.340 -0.327 -0.130 0.273 96 L C -0.629 176.119 176.870 -0.203 0.000 1.152 96 L CA 0.578 55.194 54.840 -0.372 0.000 0.855 96 L CB -0.096 41.444 42.059 -0.864 0.000 1.129 96 L HN 0.504 8.595 8.230 -0.231 0.000 0.463 97 V N -2.685 117.143 119.914 -0.143 0.000 3.114 97 V HA 0.436 4.578 4.120 0.037 0.000 0.308 97 V C -0.043 176.037 176.094 -0.023 0.000 1.168 97 V CA -2.836 59.444 62.300 -0.033 0.000 1.015 97 V CB 2.887 34.697 31.823 -0.020 0.000 1.050 97 V HN 0.406 8.498 8.190 -0.164 0.000 0.433 98 G N 1.271 110.090 108.800 0.030 0.000 2.143 98 G HA2 -0.408 3.574 3.960 0.035 0.000 0.249 98 G HA3 -0.408 3.556 3.960 0.005 0.000 0.249 98 G C 0.030 174.962 174.900 0.053 0.000 0.981 98 G CA 0.064 45.181 45.100 0.029 0.000 0.665 98 G HN 0.226 8.553 8.290 0.062 0.000 0.528 99 R N -3.183 117.385 120.500 0.113 0.000 3.618 99 R HA -0.468 4.101 4.340 0.381 0.000 0.580 99 R C -1.874 174.490 176.300 0.107 0.000 0.243 99 R CA 0.571 56.787 56.100 0.195 0.000 1.793 99 R CB 0.483 30.887 30.300 0.174 0.000 0.969 99 R HN -0.328 7.991 8.270 0.143 0.037 0.583 100 V N 1.029 121.057 119.914 0.190 0.000 2.333 100 V HA 0.266 4.571 4.120 0.052 -0.154 0.274 100 V C 0.341 176.433 176.094 -0.004 0.000 1.028 100 V CA -0.663 61.706 62.300 0.115 0.000 0.851 100 V CB -0.050 31.966 31.823 0.321 0.000 1.000 100 V HN 0.176 8.575 8.190 0.348 0.000 0.456 101 R N 9.009 129.470 120.500 -0.065 0.000 2.758 101 R HA 0.256 4.523 4.340 -0.122 0.000 0.265 101 R C -1.283 174.907 176.300 -0.183 0.000 1.016 101 R CA -2.395 53.639 56.100 -0.111 0.000 1.040 101 R CB 2.539 32.804 30.300 -0.058 0.000 1.152 101 R HN 0.299 8.540 8.270 -0.048 0.000 0.503 102 E N 3.744 123.833 120.200 -0.186 0.000 1.842 102 E HA -0.110 4.267 4.350 -0.252 -0.179 0.278 102 E C -0.513 175.999 176.600 -0.148 0.000 1.171 102 E CA 0.418 56.703 56.400 -0.192 0.000 1.127 102 E CB -1.552 28.058 29.700 -0.150 0.000 1.100 102 E HN 0.407 8.674 8.360 -0.156 0.000 0.456 103 L N 1.907 123.029 121.223 -0.169 0.000 2.072 103 L HA -0.191 4.095 4.340 -0.091 0.000 0.205 103 L C 0.122 176.925 176.870 -0.111 0.000 1.079 103 L CA 1.940 56.704 54.840 -0.126 0.000 0.752 103 L CB 0.668 42.650 42.059 -0.128 0.000 0.906 103 L HN -0.185 7.897 8.230 -0.212 0.020 0.436 104 Q N -4.936 114.767 119.800 -0.161 0.000 2.416 104 Q HA 0.204 4.525 4.340 -0.033 0.000 0.279 104 Q C -1.889 174.088 176.000 -0.039 0.000 1.101 104 Q CA -0.807 54.939 55.803 -0.096 0.000 0.830 104 Q CB 2.947 31.599 28.738 -0.143 0.000 1.402 104 Q HN -0.701 7.421 8.270 -0.248 0.000 0.445 105 R N -0.440 120.136 120.500 0.127 0.000 2.470 105 R HA 0.178 4.723 4.340 0.342 0.000 0.296 105 R C -1.269 175.169 176.300 0.230 0.000 1.187 105 R CA -1.244 54.981 56.100 0.207 0.000 1.310 105 R CB -0.939 29.404 30.300 0.072 0.000 1.369 105 R HN 0.664 9.012 8.270 0.130 0.000 0.733 106 R N -0.130 120.597 120.500 0.379 0.000 3.022 106 R HA -0.358 4.141 4.340 0.266 0.000 0.248 106 R C -0.931 175.461 176.300 0.153 0.000 0.874 106 R CA 0.735 56.957 56.100 0.204 0.000 0.626 106 R CB -0.647 29.584 30.300 -0.115 0.000 1.255 106 R HN 0.393 9.069 8.270 0.677 0.000 0.496 107 E N -0.305 119.943 120.200 0.081 0.000 1.800 107 E HA -0.225 4.003 4.350 -0.205 0.000 0.262 107 E C -0.930 175.566 176.600 -0.172 0.000 1.219 107 E CA 0.716 57.059 56.400 -0.094 0.000 1.051 107 E CB -0.812 28.851 29.700 -0.063 0.000 1.074 107 E HN 0.113 8.541 8.360 0.113 0.000 0.433 108 Y N 3.326 123.459 120.300 -0.278 0.000 2.363 108 Y HA 0.175 4.668 4.550 -0.095 0.000 0.325 108 Y C -1.223 174.490 175.900 -0.312 0.000 0.984 108 Y CA -0.551 57.432 58.100 -0.195 0.000 1.248 108 Y CB 1.236 39.610 38.460 -0.144 0.000 1.116 108 Y HN -0.162 8.025 8.280 -0.116 0.023 0.470 109 F N 0.000 119.995 119.950 0.076 0.000 2.286 109 F HA 0.000 4.564 4.527 0.061 0.000 0.279 109 F CA 0.000 58.032 58.000 0.053 0.000 1.383 109 F CB 0.000 39.010 39.000 0.017 0.000 1.145 109 F HN 0.000 8.372 8.300 0.120 0.000 0.574