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 1qlk_1_B DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDEDGDGECD FQEFMAFVSM VTTACHEFFE HE 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 0 M HA 0.000 4.486 4.480 0.010 0.000 0.227 0 M C 0.000 176.307 176.300 0.012 0.000 1.140 0 M CA 0.000 55.307 55.300 0.011 0.000 0.988 0 M CB 0.000 32.607 32.600 0.012 0.000 1.302 1 S N 2.910 118.617 115.700 0.013 0.000 2.531 1 S HA 0.070 4.548 4.470 0.012 0.000 0.279 1 S C 1.262 175.872 174.600 0.016 0.000 1.305 1 S CA -0.125 58.083 58.200 0.013 0.000 1.058 1 S CB 1.356 64.563 63.200 0.012 0.000 0.899 1 S HN -0.098 8.219 8.310 0.012 0.000 0.493 2 E N 7.724 127.934 120.200 0.016 0.000 2.110 2 E HA -0.216 4.146 4.350 0.021 0.000 0.193 2 E C 1.732 178.345 176.600 0.022 0.000 0.988 2 E CA 2.779 59.191 56.400 0.020 0.000 0.804 2 E CB -0.020 29.692 29.700 0.019 0.000 0.745 2 E HN 0.666 9.035 8.360 0.015 0.000 0.458 3 L N -1.780 119.454 121.223 0.019 0.000 2.079 3 L HA -0.265 4.088 4.340 0.022 0.000 0.210 3 L C 2.344 179.229 176.870 0.026 0.000 1.081 3 L CA 3.108 57.961 54.840 0.021 0.000 0.752 3 L CB -1.123 40.946 42.059 0.015 0.000 0.896 3 L HN -0.508 7.718 8.230 0.016 0.014 0.433 4 E N -1.662 118.552 120.200 0.023 0.000 2.085 4 E HA -0.351 4.015 4.350 0.027 0.000 0.194 4 E C 2.514 179.133 176.600 0.031 0.000 0.994 4 E CA 3.382 59.797 56.400 0.026 0.000 0.801 4 E CB -0.723 28.989 29.700 0.021 0.000 0.743 4 E HN -0.515 7.760 8.360 0.020 0.097 0.453 5 K N -0.554 119.864 120.400 0.031 0.000 2.097 5 K HA -0.202 4.140 4.320 0.035 0.000 0.205 5 K C 1.931 178.558 176.600 0.046 0.000 1.050 5 K CA 2.648 58.956 56.287 0.036 0.000 0.938 5 K CB -0.202 32.317 32.500 0.032 0.000 0.718 5 K HN -0.760 7.419 8.250 0.027 0.088 0.442 6 A N -0.013 122.834 122.820 0.045 0.000 1.898 6 A HA -0.279 4.078 4.320 0.060 0.000 0.216 6 A C 2.203 179.827 177.584 0.067 0.000 1.181 6 A CA 3.227 55.296 52.037 0.054 0.000 0.620 6 A CB -0.552 18.474 19.000 0.043 0.000 0.819 6 A HN -0.002 8.099 8.150 0.038 0.072 0.442 7 M N -2.460 117.176 119.600 0.060 0.000 2.117 7 M HA -0.394 4.136 4.480 0.084 0.000 0.262 7 M C 2.281 178.632 176.300 0.085 0.000 1.065 7 M CA 2.924 58.267 55.300 0.072 0.000 1.114 7 M CB -0.704 31.929 32.600 0.055 0.000 1.361 7 M HN 0.385 8.594 8.290 0.048 0.110 0.408 8 V N -0.145 119.811 119.914 0.070 0.000 2.379 8 V HA -0.416 3.747 4.120 0.072 0.000 0.245 8 V C 1.623 177.771 176.094 0.090 0.000 1.044 8 V CA 3.915 66.258 62.300 0.071 0.000 1.036 8 V CB -1.026 30.827 31.823 0.051 0.000 0.664 8 V HN -0.412 7.807 8.190 0.058 0.006 0.453 9 A N 0.095 122.968 122.820 0.088 0.000 1.898 9 A HA -0.233 4.143 4.320 0.095 0.000 0.216 9 A C 2.062 179.729 177.584 0.139 0.000 1.181 9 A CA 3.291 55.388 52.037 0.101 0.000 0.620 9 A CB -0.769 18.283 19.000 0.086 0.000 0.819 9 A HN -0.005 8.122 8.150 0.076 0.068 0.442 10 L N -1.014 120.300 121.223 0.152 0.000 1.989 10 L HA -0.316 4.157 4.340 0.222 0.000 0.211 10 L C 1.925 178.960 176.870 0.274 0.000 1.071 10 L CA 3.194 58.162 54.840 0.214 0.000 0.749 10 L CB -0.078 42.100 42.059 0.200 0.000 0.890 10 L HN 0.237 8.434 8.230 0.127 0.110 0.431 11 I N -2.153 118.564 120.570 0.246 0.000 2.286 11 I HA -0.555 3.838 4.170 0.371 0.000 0.245 11 I C 1.674 177.955 176.117 0.273 0.000 1.104 11 I CA 4.292 65.755 61.300 0.271 0.000 1.397 11 I CB -0.488 37.610 38.000 0.163 0.000 1.072 11 I HN -0.572 7.755 8.210 0.194 0.000 0.417 12 D N 0.388 120.905 120.400 0.195 0.000 2.104 12 D HA -0.258 4.476 4.640 0.158 0.000 0.194 12 D C 2.378 178.796 176.300 0.196 0.000 0.994 12 D CA 3.532 57.631 54.000 0.165 0.000 0.830 12 D CB -0.176 40.685 40.800 0.102 0.000 0.959 12 D HN 0.126 8.480 8.370 0.163 0.114 0.452 13 V N -0.423 119.604 119.914 0.189 0.000 2.343 13 V HA -0.443 3.773 4.120 0.160 0.000 0.247 13 V C 1.714 177.921 176.094 0.189 0.000 1.051 13 V CA 3.941 66.345 62.300 0.172 0.000 1.036 13 V CB -0.327 31.578 31.823 0.137 0.000 0.654 13 V HN -0.040 8.259 8.190 0.181 0.000 0.451 14 F N 0.514 120.500 119.950 0.061 0.000 2.134 14 F HA -0.480 3.967 4.527 -0.133 0.000 0.299 14 F C 1.481 177.344 175.800 0.105 0.000 1.097 14 F CA 4.176 62.176 58.000 -0.001 0.000 1.264 14 F CB 0.139 39.171 39.000 0.053 0.000 1.001 14 F HN -0.754 7.760 8.300 0.356 0.000 0.479 15 H N 1.069 120.278 119.070 0.232 0.000 2.293 15 H HA -0.301 4.323 4.556 0.113 0.000 0.300 15 H C 2.611 177.930 175.328 -0.015 0.000 1.082 15 H CA 3.812 59.924 56.048 0.106 0.000 1.308 15 H CB 0.315 30.155 29.762 0.129 0.000 1.375 15 H HN -0.415 8.168 8.280 0.504 0.000 0.495 16 Q N -2.129 117.819 119.800 0.246 0.000 2.119 16 Q HA -0.348 4.077 4.340 0.141 0.000 0.201 16 Q C 1.898 177.922 176.000 0.040 0.000 0.972 16 Q CA 2.675 58.553 55.803 0.125 0.000 0.847 16 Q CB 0.287 29.074 28.738 0.081 0.000 0.903 16 Q HN -0.446 7.970 8.270 0.244 0.000 0.433 17 Y N -1.206 119.042 120.300 -0.086 0.000 2.200 17 Y HA -0.271 4.222 4.550 -0.095 0.000 0.290 17 Y C 2.024 177.782 175.900 -0.237 0.000 1.137 17 Y CA 2.719 60.731 58.100 -0.147 0.000 1.163 17 Y CB 0.904 39.265 38.460 -0.165 0.000 0.988 17 Y HN 0.193 8.458 8.280 0.164 0.113 0.518 18 S N -1.424 114.162 115.700 -0.191 0.000 2.453 18 S HA -0.030 4.525 4.470 -0.220 -0.216 0.231 18 S C 2.221 176.687 174.600 -0.224 0.000 1.005 18 S CA 1.861 59.859 58.200 -0.336 0.000 0.949 18 S CB 0.260 62.969 63.200 -0.819 0.000 0.774 18 S HN -0.043 7.995 8.310 -0.270 0.110 0.510 19 G N 0.177 108.886 108.800 -0.153 0.000 2.848 19 G HA2 -0.046 3.862 3.960 -0.085 0.000 0.208 19 G HA3 -0.046 3.915 3.960 0.002 0.000 0.208 19 G C -0.126 174.720 174.900 -0.090 0.000 1.152 19 G CA -0.087 44.967 45.100 -0.076 0.000 0.789 19 G HN -0.459 7.616 8.290 -0.123 0.141 0.531 20 R N -0.887 119.523 120.500 -0.151 0.000 2.081 20 R HA -0.192 4.068 4.340 -0.133 0.000 0.235 20 R C 0.184 176.417 176.300 -0.112 0.000 1.131 20 R CA 1.890 57.894 56.100 -0.159 0.000 0.960 20 R CB 0.370 30.512 30.300 -0.262 0.000 0.856 20 R HN -0.661 7.417 8.270 -0.197 0.075 0.436 21 E N -2.797 117.340 120.200 -0.105 0.000 2.239 21 E HA 0.151 4.463 4.350 -0.063 0.000 0.261 21 E C 0.288 176.857 176.600 -0.051 0.000 1.016 21 E CA -1.464 54.894 56.400 -0.070 0.000 0.882 21 E CB 0.454 30.116 29.700 -0.064 0.000 1.190 21 E HN -0.742 7.544 8.360 -0.124 0.000 0.415 22 G N -0.883 107.896 108.800 -0.035 0.000 2.501 22 G HA2 -0.274 3.673 3.960 -0.021 0.000 0.220 22 G HA3 -0.274 3.676 3.960 -0.016 0.000 0.220 22 G C -0.880 174.010 174.900 -0.017 0.000 1.114 22 G CA 0.933 46.020 45.100 -0.022 0.000 0.757 22 G HN 0.255 8.525 8.290 -0.033 0.000 0.559 23 D N 0.970 121.356 120.400 -0.023 0.000 2.393 23 D HA 0.107 4.753 4.640 0.010 0.000 0.232 23 D C -0.354 175.929 176.300 -0.028 0.000 1.192 23 D CA 0.182 54.175 54.000 -0.011 0.000 0.882 23 D CB -0.273 40.519 40.800 -0.013 0.000 1.038 23 D HN -0.173 8.115 8.370 -0.032 0.062 0.499 24 K N 0.697 121.094 120.400 -0.006 0.000 2.367 24 K HA 0.091 4.343 4.320 -0.112 0.000 0.195 24 K C 0.280 176.912 176.600 0.053 0.000 1.060 24 K CA 0.850 57.109 56.287 -0.047 0.000 1.022 24 K CB 0.790 33.251 32.500 -0.066 0.000 0.894 24 K HN -0.188 8.074 8.250 0.021 0.000 0.540 25 H N 0.502 119.565 119.070 -0.012 0.000 2.575 25 H HA 0.030 4.623 4.556 0.062 0.000 0.267 25 H C -1.575 173.820 175.328 0.112 0.000 0.966 25 H CA 0.285 56.361 56.048 0.047 0.000 1.165 25 H CB 0.498 30.274 29.762 0.023 0.000 1.433 25 H HN 0.226 8.600 8.280 0.158 0.000 0.544 26 K N -5.653 114.792 120.400 0.076 0.000 2.533 26 K HA 0.115 4.475 4.320 0.066 0.000 0.272 26 K C -2.243 174.384 176.600 0.045 0.000 0.985 26 K CA -1.804 54.503 56.287 0.034 0.000 0.876 26 K CB 2.495 34.977 32.500 -0.031 0.000 1.452 26 K HN -0.922 7.333 8.250 0.080 0.043 0.439 27 L N 1.401 122.662 121.223 0.063 0.000 2.317 27 L HA 0.285 4.746 4.340 -0.014 -0.129 0.281 27 L C -0.854 176.027 176.870 0.019 0.000 1.024 27 L CA -1.007 53.849 54.840 0.028 0.000 0.810 27 L CB 2.994 45.090 42.059 0.063 0.000 1.240 27 L HN 0.033 8.314 8.230 0.086 0.000 0.427 28 K N 3.441 123.844 120.400 0.005 0.000 2.109 28 K HA 0.247 4.572 4.320 0.008 0.000 0.243 28 K C 1.620 178.225 176.600 0.008 0.000 1.006 28 K CA -1.502 54.788 56.287 0.006 0.000 0.917 28 K CB 1.457 33.956 32.500 -0.001 0.000 1.081 28 K HN -0.035 8.213 8.250 -0.004 0.000 0.468 29 K N 1.162 121.567 120.400 0.008 0.000 2.057 29 K HA -0.357 3.969 4.320 0.009 0.000 0.207 29 K C 2.417 179.021 176.600 0.008 0.000 1.049 29 K CA 4.267 60.559 56.287 0.008 0.000 0.931 29 K CB -0.362 32.143 32.500 0.008 0.000 0.714 29 K HN 0.692 8.946 8.250 0.007 0.000 0.440 30 S N -1.003 114.701 115.700 0.006 0.000 2.368 30 S HA -0.217 4.258 4.470 0.009 0.000 0.224 30 S C 1.902 176.510 174.600 0.014 0.000 1.029 30 S CA 2.903 61.108 58.200 0.008 0.000 0.988 30 S CB -0.410 62.792 63.200 0.002 0.000 0.838 30 S HN -0.064 8.249 8.310 0.005 0.000 0.462 31 E N 2.403 122.612 120.200 0.015 0.000 2.110 31 E HA -0.224 4.155 4.350 0.049 0.000 0.193 31 E C 2.205 178.834 176.600 0.049 0.000 0.988 31 E CA 2.648 59.073 56.400 0.042 0.000 0.804 31 E CB -0.318 29.402 29.700 0.034 0.000 0.745 31 E HN 0.047 8.412 8.360 0.008 0.000 0.458 32 L N -0.301 120.930 121.223 0.013 0.000 2.046 32 L HA -0.360 3.953 4.340 -0.045 0.000 0.208 32 L C 1.149 178.006 176.870 -0.022 0.000 1.077 32 L CA 3.230 58.057 54.840 -0.022 0.000 0.747 32 L CB -0.239 41.806 42.059 -0.024 0.000 0.896 32 L HN -0.506 7.719 8.230 0.011 0.011 0.432 33 K N -1.210 119.191 120.400 0.001 0.000 2.063 33 K HA -0.468 3.853 4.320 0.002 0.000 0.208 33 K C 2.087 178.702 176.600 0.025 0.000 1.048 33 K CA 3.643 59.935 56.287 0.009 0.000 0.928 33 K CB -0.358 32.152 32.500 0.016 0.000 0.713 33 K HN -0.737 7.517 8.250 0.007 0.000 0.442 34 E N -0.681 119.547 120.200 0.047 0.000 2.110 34 E HA -0.370 4.021 4.350 0.068 0.000 0.193 34 E C 2.541 179.206 176.600 0.108 0.000 0.988 34 E CA 2.837 59.289 56.400 0.086 0.000 0.804 34 E CB -0.113 29.654 29.700 0.112 0.000 0.745 34 E HN -0.722 7.585 8.360 0.044 0.079 0.458 35 L N 0.273 121.534 121.223 0.063 0.000 2.017 35 L HA -0.295 3.995 4.340 -0.084 0.000 0.208 35 L C 1.579 178.419 176.870 -0.050 0.000 1.073 35 L CA 3.114 57.910 54.840 -0.073 0.000 0.745 35 L CB -0.088 41.838 42.059 -0.222 0.000 0.894 35 L HN -0.374 7.807 8.230 0.055 0.082 0.432 36 I N -3.275 117.266 120.570 -0.047 0.000 2.315 36 I HA -0.614 3.557 4.170 0.002 0.000 0.248 36 I C 2.225 178.372 176.117 0.049 0.000 1.117 36 I CA 3.860 65.159 61.300 -0.002 0.000 1.404 36 I CB -0.419 37.580 38.000 -0.002 0.000 1.071 36 I HN -0.621 7.554 8.210 -0.058 0.000 0.419 37 N N -1.305 117.423 118.700 0.047 0.000 2.381 37 N HA -0.309 4.467 4.740 0.060 0.000 0.182 37 N C 1.799 177.352 175.510 0.071 0.000 1.025 37 N CA 2.224 55.309 53.050 0.059 0.000 0.888 37 N CB 0.111 38.629 38.487 0.051 0.000 0.965 37 N HN -0.117 8.217 8.380 0.037 0.068 0.438 38 N N -0.453 118.295 118.700 0.081 0.000 2.002 38 N HA -0.253 4.547 4.740 0.100 0.000 0.199 38 N C 0.789 176.352 175.510 0.088 0.000 1.067 38 N CA 2.819 55.927 53.050 0.097 0.000 0.870 38 N CB 0.476 39.030 38.487 0.112 0.000 1.073 38 N HN -0.091 8.186 8.380 0.074 0.147 0.432 39 E N -4.984 115.274 120.200 0.097 0.000 2.749 39 E HA 0.109 4.516 4.350 0.096 0.000 0.157 39 E C -0.536 176.154 176.600 0.150 0.000 0.887 39 E CA 0.081 56.544 56.400 0.106 0.000 1.369 39 E CB 0.254 30.008 29.700 0.091 0.000 1.005 39 E HN 0.016 8.434 8.360 0.096 0.000 0.469 40 L N 0.189 121.515 121.223 0.173 0.000 2.611 40 L HA 0.084 4.639 4.340 0.358 0.000 0.229 40 L C 0.528 177.577 176.870 0.299 0.000 1.137 40 L CA 0.326 55.337 54.840 0.286 0.000 0.901 40 L CB -0.629 41.584 42.059 0.256 0.000 1.098 40 L HN -0.686 7.624 8.230 0.134 0.000 0.456 41 S N -1.251 114.569 115.700 0.200 0.000 2.500 41 S HA -0.307 4.383 4.470 0.160 -0.124 0.239 41 S C 0.390 175.084 174.600 0.156 0.000 0.989 41 S CA 2.341 60.637 58.200 0.161 0.000 0.951 41 S CB -0.862 62.405 63.200 0.111 0.000 0.759 41 S HN -0.220 8.096 8.310 0.164 0.092 0.523 42 H N 2.715 121.821 119.070 0.061 0.000 2.319 42 H HA -0.245 4.275 4.556 -0.059 0.000 0.299 42 H C 0.693 175.952 175.328 -0.114 0.000 1.092 42 H CA 2.771 58.770 56.048 -0.082 0.000 1.302 42 H CB 0.248 29.878 29.762 -0.220 0.000 1.373 42 H HN -0.507 7.868 8.280 0.273 0.068 0.497 43 F N -3.844 116.127 119.950 0.035 0.000 2.206 43 F HA -0.222 4.236 4.527 -0.115 0.000 0.298 43 F C 0.104 175.893 175.800 -0.017 0.000 1.090 43 F CA 2.663 60.651 58.000 -0.020 0.000 1.323 43 F CB 0.773 39.818 39.000 0.075 0.000 1.028 43 F HN -0.847 7.647 8.300 0.323 0.000 0.492 44 L N -3.085 118.269 121.223 0.218 0.000 2.362 44 L HA 0.213 4.614 4.340 0.102 0.000 0.275 44 L C -1.462 175.463 176.870 0.092 0.000 0.998 44 L CA -0.815 54.108 54.840 0.138 0.000 0.820 44 L CB 1.996 44.159 42.059 0.174 0.000 1.270 44 L HN -0.891 7.506 8.230 0.279 0.000 0.415 45 E N 2.724 122.957 120.200 0.055 0.000 2.887 45 E HA -0.002 4.381 4.350 0.054 0.000 0.206 45 E C -0.236 176.386 176.600 0.038 0.000 0.983 45 E CA -0.045 56.381 56.400 0.042 0.000 1.141 45 E CB 0.884 30.595 29.700 0.019 0.000 1.061 45 E HN 0.432 8.819 8.360 0.046 0.000 0.468 46 E N -0.508 119.719 120.200 0.045 0.000 2.465 46 E HA 0.093 4.461 4.350 0.029 0.000 0.195 46 E C -1.370 175.253 176.600 0.038 0.000 1.028 46 E CA -0.886 55.536 56.400 0.037 0.000 0.899 46 E CB 0.165 29.887 29.700 0.036 0.000 1.032 46 E HN -0.060 8.334 8.360 0.057 0.000 0.468 47 I N 0.264 120.860 120.570 0.044 0.000 2.533 47 I HA -0.120 4.074 4.170 0.040 0.000 0.284 47 I C 0.124 176.260 176.117 0.032 0.000 1.109 47 I CA 0.498 61.822 61.300 0.040 0.000 1.412 47 I CB -0.760 37.267 38.000 0.046 0.000 1.396 47 I HN -0.285 7.884 8.210 0.049 0.071 0.543 48 K N 4.833 125.250 120.400 0.027 0.000 3.157 48 K HA 0.100 4.434 4.320 0.022 0.000 0.227 48 K C -0.379 176.233 176.600 0.019 0.000 2.067 48 K CA -0.578 55.722 56.287 0.022 0.000 1.439 48 K CB 0.572 33.084 32.500 0.020 0.000 2.372 48 K HN 0.369 8.635 8.250 0.028 0.000 0.557 49 E N 0.457 120.668 120.200 0.019 0.000 2.222 49 E HA 0.204 4.563 4.350 0.015 0.000 0.272 49 E C 1.188 177.798 176.600 0.018 0.000 0.982 49 E CA -1.243 55.167 56.400 0.016 0.000 0.842 49 E CB 1.243 30.951 29.700 0.014 0.000 1.144 49 E HN 0.002 8.374 8.360 0.020 0.000 0.397 50 Q N 2.003 121.812 119.800 0.016 0.000 2.226 50 Q HA -0.382 3.969 4.340 0.017 0.000 0.204 50 Q C 1.689 177.699 176.000 0.017 0.000 0.975 50 Q CA 3.119 58.931 55.803 0.016 0.000 0.866 50 Q CB -0.036 28.710 28.738 0.013 0.000 0.915 50 Q HN 0.671 8.950 8.270 0.014 0.000 0.440 51 E N -1.039 119.170 120.200 0.015 0.000 2.160 51 E HA -0.274 4.085 4.350 0.015 0.000 0.195 51 E C 1.598 178.210 176.600 0.019 0.000 0.991 51 E CA 2.820 59.230 56.400 0.016 0.000 0.810 51 E CB -1.607 28.101 29.700 0.014 0.000 0.742 51 E HN 0.380 8.722 8.360 0.014 0.026 0.466 52 V N 0.443 120.370 119.914 0.022 0.000 2.287 52 V HA -0.409 3.727 4.120 0.026 0.000 0.248 52 V C 1.890 178.003 176.094 0.032 0.000 1.053 52 V CA 4.204 66.520 62.300 0.027 0.000 1.027 52 V CB -0.554 31.287 31.823 0.030 0.000 0.646 52 V HN -0.452 7.633 8.190 0.021 0.117 0.447 53 V N -0.049 119.883 119.914 0.029 0.000 2.295 53 V HA -0.501 3.641 4.120 0.037 0.000 0.246 53 V C 1.943 178.054 176.094 0.028 0.000 1.049 53 V CA 4.340 66.658 62.300 0.030 0.000 1.024 53 V CB -0.569 31.268 31.823 0.023 0.000 0.648 53 V HN -0.742 7.464 8.190 0.026 0.000 0.447 54 D N -0.495 119.919 120.400 0.023 0.000 2.097 54 D HA -0.327 4.325 4.640 0.020 0.000 0.195 54 D C 1.847 178.161 176.300 0.023 0.000 0.989 54 D CA 3.502 57.514 54.000 0.020 0.000 0.827 54 D CB -0.253 40.557 40.800 0.016 0.000 0.966 54 D HN -0.574 7.808 8.370 0.021 0.000 0.456 55 K N -0.295 120.119 120.400 0.023 0.000 2.057 55 K HA -0.331 4.000 4.320 0.018 0.000 0.207 55 K C 2.580 179.198 176.600 0.029 0.000 1.049 55 K CA 3.145 59.445 56.287 0.022 0.000 0.931 55 K CB -0.069 32.443 32.500 0.021 0.000 0.714 55 K HN -0.104 8.160 8.250 0.022 0.000 0.440 56 V N -0.275 119.663 119.914 0.040 0.000 2.427 56 V HA -0.351 3.801 4.120 0.054 0.000 0.248 56 V C 1.932 178.064 176.094 0.063 0.000 1.051 56 V CA 3.975 66.311 62.300 0.059 0.000 1.048 56 V CB -0.054 31.817 31.823 0.080 0.000 0.666 56 V HN 0.054 8.267 8.190 0.038 0.000 0.456 57 M N -0.173 119.456 119.600 0.048 0.000 2.159 57 M HA -0.506 4.006 4.480 0.053 0.000 0.263 57 M C 1.624 177.946 176.300 0.037 0.000 1.063 57 M CA 3.957 59.283 55.300 0.043 0.000 1.110 57 M CB -0.073 32.544 32.600 0.029 0.000 1.374 57 M HN 0.432 8.557 8.290 0.041 0.190 0.411 58 E N -1.893 118.324 120.200 0.028 0.000 2.153 58 E HA -0.283 4.255 4.350 0.018 -0.178 0.194 58 E C 2.357 178.968 176.600 0.019 0.000 0.988 58 E CA 2.886 59.298 56.400 0.020 0.000 0.811 58 E CB -0.242 29.467 29.700 0.015 0.000 0.746 58 E HN -0.475 7.895 8.360 0.028 0.007 0.466 59 T N 0.042 114.610 114.554 0.023 0.000 2.708 59 T HA -0.268 4.084 4.350 0.003 0.000 0.266 59 T C 1.307 176.014 174.700 0.012 0.000 1.037 59 T CA 3.530 65.637 62.100 0.013 0.000 1.146 59 T CB -0.180 68.696 68.868 0.014 0.000 0.865 59 T HN -0.736 7.411 8.240 0.029 0.111 0.435 60 L N -6.039 115.207 121.223 0.038 0.000 2.554 60 L HA 0.129 4.474 4.340 0.009 0.000 0.226 60 L C -1.163 175.721 176.870 0.023 0.000 1.137 60 L CA 0.242 55.105 54.840 0.039 0.000 0.863 60 L CB 0.352 42.479 42.059 0.112 0.000 0.985 60 L HN -0.988 7.277 8.230 0.058 0.000 0.451 61 D N -0.351 120.062 120.400 0.021 0.000 2.339 61 D HA -0.036 4.614 4.640 0.017 0.000 0.256 61 D C -0.097 176.206 176.300 0.005 0.000 1.214 61 D CA 1.070 55.078 54.000 0.015 0.000 0.877 61 D CB -0.001 40.808 40.800 0.015 0.000 1.111 61 D HN -0.863 7.340 8.370 0.024 0.181 0.478 62 E N 3.709 123.910 120.200 0.001 0.000 2.162 62 E HA -0.054 4.292 4.350 -0.007 0.000 0.193 62 E C 0.434 177.034 176.600 -0.001 0.000 0.953 62 E CA 1.409 57.806 56.400 -0.004 0.000 0.849 62 E CB 0.561 30.255 29.700 -0.009 0.000 0.810 62 E HN 0.301 8.664 8.360 0.004 0.000 0.470 63 D N -2.390 118.012 120.400 0.002 0.000 2.369 63 D HA 0.001 4.641 4.640 0.002 0.000 0.211 63 D C 0.391 176.693 176.300 0.004 0.000 1.077 63 D CA -0.691 53.311 54.000 0.003 0.000 0.842 63 D CB -0.289 40.513 40.800 0.004 0.000 0.947 63 D HN -0.275 8.097 8.370 0.004 0.000 0.509 64 G N 0.014 108.817 108.800 0.006 0.000 2.393 64 G HA2 -0.374 3.591 3.960 0.009 0.000 0.299 64 G HA3 -0.374 3.589 3.960 0.006 0.000 0.299 64 G C 0.208 175.112 174.900 0.007 0.000 0.990 64 G CA 1.208 46.312 45.100 0.007 0.000 1.118 64 G HN -0.043 8.191 8.290 0.006 0.060 0.513 65 D N -0.989 119.416 120.400 0.008 0.000 2.349 65 D HA -0.119 4.525 4.640 0.006 0.000 0.215 65 D C 1.668 177.973 176.300 0.008 0.000 1.016 65 D CA -0.303 53.701 54.000 0.007 0.000 0.870 65 D CB 0.195 40.999 40.800 0.006 0.000 0.917 65 D HN -0.598 7.917 8.370 0.009 -0.139 0.524 66 G N -2.085 106.721 108.800 0.009 0.000 2.199 66 G HA2 -0.422 3.544 3.960 0.010 0.000 0.254 66 G HA3 -0.422 3.543 3.960 0.008 0.000 0.254 66 G C -1.637 173.270 174.900 0.011 0.000 0.982 66 G CA 0.036 45.142 45.100 0.010 0.000 0.632 66 G HN 0.401 8.638 8.290 0.010 0.059 0.529 67 E N -1.624 118.583 120.200 0.012 0.000 2.393 67 E HA 0.216 4.576 4.350 0.016 0.000 0.273 67 E C -1.816 174.797 176.600 0.023 0.000 0.918 67 E CA -2.264 54.145 56.400 0.015 0.000 0.773 67 E CB 3.018 32.724 29.700 0.009 0.000 1.275 67 E HN -0.608 8.076 8.360 0.011 -0.317 0.451 68 C N 0.432 119.752 119.300 0.035 0.000 2.271 68 C HA 0.480 5.196 4.460 0.046 -0.228 0.323 68 C C -0.570 174.468 174.990 0.079 0.000 1.245 68 C CA -1.985 57.066 59.018 0.055 0.000 1.548 68 C CB 1.890 29.670 27.740 0.066 0.000 2.214 68 C HN 0.032 8.282 8.230 0.033 0.000 0.477 69 D N 4.598 125.039 120.400 0.069 0.000 2.506 69 D HA 0.208 4.908 4.640 0.099 0.000 0.272 69 D C 0.480 176.869 176.300 0.148 0.000 1.214 69 D CA -0.873 53.181 54.000 0.089 0.000 1.067 69 D CB 1.417 42.232 40.800 0.025 0.000 1.117 69 D HN 0.300 8.700 8.370 0.049 0.000 0.578 70 F N 1.886 121.829 119.950 -0.013 0.000 2.126 70 F HA -0.458 3.914 4.527 -0.259 0.000 0.299 70 F C 0.987 176.758 175.800 -0.048 0.000 1.096 70 F CA 4.525 62.407 58.000 -0.196 0.000 1.255 70 F CB 0.803 39.533 39.000 -0.449 0.000 0.997 70 F HN 0.655 9.094 8.300 0.232 0.000 0.479 71 Q N -0.611 119.250 119.800 0.102 0.000 2.084 71 Q HA -0.386 3.968 4.340 0.023 0.000 0.202 71 Q C 2.059 178.018 176.000 -0.069 0.000 0.978 71 Q CA 3.484 59.300 55.803 0.021 0.000 0.844 71 Q CB -1.189 27.591 28.738 0.069 0.000 0.898 71 Q HN 0.425 8.809 8.270 0.189 0.000 0.426 72 E N -0.722 119.467 120.200 -0.019 0.000 2.106 72 E HA -0.341 3.993 4.350 -0.027 0.000 0.192 72 E C 2.086 178.673 176.600 -0.022 0.000 0.984 72 E CA 2.590 58.984 56.400 -0.010 0.000 0.806 72 E CB -0.588 29.129 29.700 0.030 0.000 0.750 72 E HN -0.137 8.234 8.360 0.018 0.000 0.458 73 F N 1.828 121.665 119.950 -0.188 0.000 2.126 73 F HA -0.376 4.098 4.527 -0.089 0.000 0.299 73 F C 1.192 176.865 175.800 -0.213 0.000 1.096 73 F CA 3.111 60.993 58.000 -0.198 0.000 1.255 73 F CB 0.245 39.070 39.000 -0.291 0.000 0.997 73 F HN -0.499 7.732 8.300 0.052 0.101 0.479 74 M N -2.416 116.886 119.600 -0.496 0.000 2.159 74 M HA -0.416 3.674 4.480 -0.651 0.000 0.263 74 M C 2.021 178.108 176.300 -0.354 0.000 1.063 74 M CA 2.169 57.174 55.300 -0.491 0.000 1.110 74 M CB -1.679 30.735 32.600 -0.309 0.000 1.374 74 M HN -0.518 7.532 8.290 -0.389 0.007 0.411 75 A N -1.205 121.475 122.820 -0.233 0.000 1.940 75 A HA -0.243 3.977 4.320 -0.168 0.000 0.219 75 A C 2.086 179.554 177.584 -0.193 0.000 1.176 75 A CA 3.008 54.944 52.037 -0.168 0.000 0.631 75 A CB -1.196 17.747 19.000 -0.095 0.000 0.814 75 A HN -0.701 7.223 8.150 -0.200 0.106 0.446 76 F N -1.084 118.666 119.950 -0.334 0.000 2.134 76 F HA -0.349 4.042 4.527 -0.227 0.000 0.299 76 F C 0.826 176.396 175.800 -0.384 0.000 1.097 76 F CA 3.515 61.322 58.000 -0.321 0.000 1.264 76 F CB -0.026 38.780 39.000 -0.323 0.000 1.001 76 F HN -0.821 7.323 8.300 -0.099 0.096 0.479 77 V N -1.402 118.286 119.914 -0.376 0.000 2.343 77 V HA -0.521 3.373 4.120 -0.377 0.000 0.247 77 V C 1.794 177.644 176.094 -0.407 0.000 1.051 77 V CA 4.065 66.123 62.300 -0.404 0.000 1.036 77 V CB -0.527 31.063 31.823 -0.389 0.000 0.654 77 V HN -0.736 7.101 8.190 -0.434 0.093 0.451 78 S N 0.940 116.435 115.700 -0.341 0.000 2.382 78 S HA -0.280 4.042 4.470 -0.246 0.000 0.228 78 S C 2.023 176.427 174.600 -0.328 0.000 1.027 78 S CA 3.002 61.035 58.200 -0.278 0.000 0.991 78 S CB -0.400 62.674 63.200 -0.210 0.000 0.823 78 S HN -0.544 7.490 8.310 -0.322 0.083 0.469 79 M N 3.646 122.995 119.600 -0.418 0.000 2.108 79 M HA -0.274 4.018 4.480 -0.314 0.000 0.261 79 M C 2.141 178.144 176.300 -0.495 0.000 1.066 79 M CA 3.689 58.723 55.300 -0.444 0.000 1.107 79 M CB -0.081 32.184 32.600 -0.559 0.000 1.356 79 M HN -0.452 7.475 8.290 -0.440 0.099 0.406 80 V N -0.988 118.528 119.914 -0.664 0.000 2.358 80 V HA -0.485 3.308 4.120 -0.545 0.000 0.246 80 V C 2.028 177.871 176.094 -0.418 0.000 1.047 80 V CA 4.762 66.686 62.300 -0.626 0.000 1.035 80 V CB -0.640 30.659 31.823 -0.875 0.000 0.658 80 V HN -0.134 7.489 8.190 -0.789 0.093 0.452 81 T N -2.154 112.181 114.554 -0.365 0.000 2.777 81 T HA -0.225 3.973 4.350 -0.254 0.000 0.266 81 T C 1.492 176.069 174.700 -0.205 0.000 1.040 81 T CA 3.658 65.603 62.100 -0.258 0.000 1.141 81 T CB -0.186 68.549 68.868 -0.222 0.000 0.868 81 T HN -0.372 7.632 8.240 -0.394 0.000 0.444 82 T N 0.289 114.717 114.554 -0.209 0.000 2.812 82 T HA -0.283 3.980 4.350 -0.145 0.000 0.264 82 T C 1.501 176.092 174.700 -0.182 0.000 1.042 82 T CA 2.675 64.673 62.100 -0.171 0.000 1.140 82 T CB -0.249 68.523 68.868 -0.160 0.000 0.870 82 T HN -0.307 7.789 8.240 -0.241 0.000 0.445 83 A N 1.157 123.859 122.820 -0.196 0.000 1.930 83 A HA -0.072 4.139 4.320 -0.181 0.000 0.217 83 A C 0.594 178.069 177.584 -0.182 0.000 1.175 83 A CA 1.196 53.127 52.037 -0.177 0.000 0.627 83 A CB 0.063 18.974 19.000 -0.149 0.000 0.815 83 A HN -0.039 7.975 8.150 -0.227 0.000 0.443 84 C N -1.798 117.441 119.300 -0.102 0.000 2.676 84 C HA -0.121 4.440 4.460 0.167 0.000 0.416 84 C C -0.739 174.227 174.990 -0.041 0.000 1.299 84 C CA -0.397 58.644 59.018 0.040 0.000 2.048 84 C CB 1.009 28.798 27.740 0.082 0.000 2.713 84 C HN -0.503 7.544 8.230 -0.131 0.105 0.624 85 H N 2.481 121.700 119.070 0.248 0.000 2.546 85 H HA -0.031 4.616 4.556 0.151 0.000 0.365 85 H C 1.051 176.565 175.328 0.309 0.000 1.220 85 H CA 0.280 56.474 56.048 0.244 0.000 1.386 85 H CB 1.065 30.985 29.762 0.263 0.000 1.510 85 H HN -0.062 8.540 8.280 0.537 0.000 0.591 86 E N 0.588 121.014 120.200 0.377 0.000 2.489 86 E HA -0.077 4.402 4.350 0.215 0.000 0.193 86 E C 0.246 177.077 176.600 0.385 0.000 1.057 86 E CA 0.100 56.674 56.400 0.290 0.000 0.866 86 E CB -0.035 29.768 29.700 0.172 0.000 0.916 86 E HN 0.314 8.889 8.360 0.359 0.000 0.500 87 F N -1.078 119.062 119.950 0.316 0.000 2.772 87 F HA -0.119 4.497 4.527 0.148 0.000 0.301 87 F C -0.226 175.687 175.800 0.188 0.000 1.250 87 F CA 0.161 58.276 58.000 0.192 0.000 1.441 87 F CB -0.291 38.762 39.000 0.089 0.000 1.112 87 F HN -0.089 8.522 8.300 0.642 0.074 0.563 88 F N -1.714 118.262 119.950 0.044 0.000 2.771 88 F HA -0.251 4.292 4.527 0.026 0.000 0.299 88 F C 0.465 176.197 175.800 -0.113 0.000 1.177 88 F CA 1.251 59.249 58.000 -0.002 0.000 1.450 88 F CB -0.443 38.591 39.000 0.058 0.000 1.114 88 F HN -0.175 8.341 8.300 0.622 0.158 0.587 89 E N -0.406 119.760 120.200 -0.057 0.000 1.905 89 E HA -0.384 3.964 4.350 -0.003 0.000 0.218 89 E C 0.218 176.750 176.600 -0.113 0.000 0.928 89 E CA 1.292 57.636 56.400 -0.094 0.000 0.928 89 E CB -0.157 29.445 29.700 -0.163 0.000 0.815 89 E HN -0.679 7.555 8.360 -0.074 0.082 0.590 90 H N 2.405 121.288 119.070 -0.312 0.000 2.615 90 H HA -0.006 4.469 4.556 -0.134 0.000 0.363 90 H C 0.506 175.702 175.328 -0.219 0.000 1.148 90 H CA 0.000 55.918 56.048 -0.218 0.000 1.401 90 H CB 0.679 30.329 29.762 -0.187 0.000 1.461 90 H HN -0.145 7.983 8.280 -0.254 0.000 0.588 91 E N 0.000 119.732 120.200 -0.780 0.000 2.725 91 E HA 0.000 4.156 4.350 -0.323 0.000 0.291 91 E CA 0.000 56.128 56.400 -0.453 0.000 0.976 91 E CB 0.000 29.424 29.700 -0.460 0.000 0.812 91 E HN 0.000 7.557 8.360 -1.339 0.000 0.440