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 1dk3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKRKAPQET LNGGITDMLV ELANFEKNVS QAIHKYNAYR KAASVIAKYP DATA SEQUENCE HKIKSGAEAK KLPGVGTKIA EKIDEFLATG KLRKLEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 S N 2.046 117.747 115.700 0.002 0.000 3.471 2 S HA -0.246 4.225 4.470 0.001 0.000 0.577 2 S C 0.470 175.071 174.600 0.001 0.000 0.626 2 S CA 0.846 59.046 58.200 0.001 0.000 1.399 2 S CB 0.152 63.353 63.200 0.001 0.000 0.984 2 S HN 0.063 8.374 8.310 0.002 0.000 0.905 3 K N 0.377 120.777 120.400 0.000 0.000 3.695 3 K HA -0.416 3.904 4.320 -0.001 0.000 0.416 3 K C -1.182 175.418 176.600 -0.000 0.000 0.459 3 K CA 1.590 57.877 56.287 -0.000 0.000 1.825 3 K CB -1.165 31.335 32.500 0.000 0.000 0.891 3 K HN 0.358 8.608 8.250 0.000 0.000 0.469 4 R N 2.857 123.357 120.500 0.001 0.000 2.755 4 R HA 0.135 4.475 4.340 0.000 0.000 0.268 4 R C -0.572 175.729 176.300 0.002 0.000 1.295 4 R CA -0.913 55.187 56.100 0.001 0.000 1.379 4 R CB -0.356 29.946 30.300 0.003 0.000 1.170 4 R HN -0.323 7.848 8.270 0.001 0.101 0.584 5 K N 4.056 124.456 120.400 0.001 0.000 2.087 5 K HA 0.074 4.395 4.320 0.002 0.000 0.255 5 K C -0.122 176.479 176.600 0.002 0.000 0.988 5 K CA -0.634 55.654 56.287 0.001 0.000 0.915 5 K CB 1.274 33.774 32.500 0.000 0.000 1.043 5 K HN -0.358 7.891 8.250 -0.001 0.000 0.457 6 A N 1.568 124.389 122.820 0.003 0.000 2.387 6 A HA 0.151 4.474 4.320 0.005 0.000 0.251 6 A C -1.661 175.925 177.584 0.003 0.000 1.113 6 A CA -1.169 50.871 52.037 0.004 0.000 0.794 6 A CB -0.716 18.287 19.000 0.005 0.000 1.069 6 A HN 0.010 8.162 8.150 0.003 0.000 0.506 7 P HA 0.111 4.531 4.420 -0.001 0.000 0.293 7 P C -0.832 176.470 177.300 0.004 0.000 1.313 7 P CA -0.381 62.721 63.100 0.002 0.000 0.787 7 P CB 0.873 32.576 31.700 0.005 0.000 0.910 8 Q N 2.375 122.176 119.800 0.001 0.000 1.993 8 Q HA -0.195 4.148 4.340 0.004 0.000 0.202 8 Q C 0.849 176.853 176.000 0.006 0.000 0.984 8 Q CA 1.878 57.683 55.803 0.003 0.000 0.837 8 Q CB 0.013 28.751 28.738 0.001 0.000 0.902 8 Q HN 0.348 8.617 8.270 -0.002 0.000 0.423 9 E N 0.448 120.651 120.200 0.005 0.000 1.986 9 E HA 0.164 4.521 4.350 0.012 0.000 0.264 9 E C -1.067 175.542 176.600 0.014 0.000 1.023 9 E CA -1.143 55.262 56.400 0.010 0.000 0.834 9 E CB -0.700 29.005 29.700 0.009 0.000 1.111 9 E HN -0.077 8.284 8.360 0.001 0.000 0.417 10 T N 2.657 117.222 114.554 0.018 0.000 2.759 10 T HA -0.125 4.238 4.350 0.022 0.000 0.273 10 T C 0.380 175.101 174.700 0.034 0.000 0.938 10 T CA 0.779 62.894 62.100 0.025 0.000 1.197 10 T CB -0.295 68.589 68.868 0.027 0.000 0.887 10 T HN 0.209 8.459 8.240 0.017 0.000 0.540 11 L N 4.187 125.432 121.223 0.037 0.000 2.117 11 L HA 0.049 4.421 4.340 0.053 0.000 0.200 11 L C 0.298 177.209 176.870 0.068 0.000 1.110 11 L CA 1.687 56.559 54.840 0.052 0.000 0.774 11 L CB 0.463 42.552 42.059 0.050 0.000 0.934 11 L HN -0.471 7.777 8.230 0.029 0.000 0.456 12 N N -2.871 115.869 118.700 0.068 0.000 2.558 12 N HA 0.162 4.950 4.740 0.081 0.000 0.281 12 N C 0.245 175.785 175.510 0.051 0.000 1.219 12 N CA -0.240 52.851 53.050 0.068 0.000 0.942 12 N CB -0.313 38.216 38.487 0.070 0.000 1.241 12 N HN -0.067 8.349 8.380 0.061 0.000 0.511 13 G N -1.236 107.595 108.800 0.053 0.000 2.777 13 G HA2 0.002 3.983 3.960 0.034 0.000 0.211 13 G HA3 0.002 3.985 3.960 0.039 0.000 0.211 13 G C 0.166 175.099 174.900 0.054 0.000 1.149 13 G CA 0.194 45.320 45.100 0.043 0.000 0.785 13 G HN -0.117 8.127 8.290 0.057 0.080 0.536 14 G N 0.349 109.198 108.800 0.082 0.000 2.510 14 G HA2 0.012 4.028 3.960 0.093 0.000 0.212 14 G HA3 0.012 4.062 3.960 0.150 0.000 0.212 14 G C 0.588 175.570 174.900 0.137 0.000 1.151 14 G CA 0.285 45.456 45.100 0.119 0.000 0.817 14 G HN -0.017 8.284 8.290 0.089 0.042 0.534 15 I N 0.646 121.272 120.570 0.093 0.000 2.133 15 I HA -0.379 3.676 4.170 -0.193 0.000 0.238 15 I C 1.458 177.528 176.117 -0.078 0.000 1.074 15 I CA 3.479 64.723 61.300 -0.093 0.000 1.342 15 I CB 0.024 37.913 38.000 -0.185 0.000 1.053 15 I HN -0.658 7.610 8.210 0.098 0.000 0.404 16 T N 0.247 114.779 114.554 -0.035 0.000 2.778 16 T HA -0.446 3.887 4.350 -0.029 0.000 0.269 16 T C 1.443 176.143 174.700 0.000 0.000 1.050 16 T CA 4.199 66.289 62.100 -0.018 0.000 1.137 16 T CB -0.492 68.375 68.868 -0.002 0.000 0.860 16 T HN -0.484 7.745 8.240 -0.019 0.000 0.468 17 D N 0.412 120.820 120.400 0.014 0.000 2.219 17 D HA -0.139 4.512 4.640 0.018 0.000 0.205 17 D C 2.148 178.456 176.300 0.014 0.000 0.970 17 D CA 3.150 57.163 54.000 0.021 0.000 0.851 17 D CB -0.123 40.699 40.800 0.036 0.000 0.943 17 D HN -0.235 8.121 8.370 0.023 0.027 0.488 18 M N -2.168 117.439 119.600 0.012 0.000 2.501 18 M HA -0.058 4.419 4.480 -0.005 0.000 0.261 18 M C 1.641 177.913 176.300 -0.047 0.000 1.129 18 M CA 1.502 56.801 55.300 -0.002 0.000 1.126 18 M CB 0.377 33.007 32.600 0.049 0.000 1.359 18 M HN -0.143 8.010 8.290 0.011 0.144 0.471 19 L N -0.441 120.773 121.223 -0.016 0.000 2.249 19 L HA -0.122 4.233 4.340 0.026 0.000 0.207 19 L C 2.250 179.139 176.870 0.032 0.000 1.090 19 L CA 3.334 58.208 54.840 0.057 0.000 0.802 19 L CB -0.008 42.127 42.059 0.126 0.000 0.947 19 L HN -0.164 7.948 8.230 -0.018 0.107 0.453 20 V N -1.598 118.327 119.914 0.018 0.000 2.591 20 V HA -0.482 3.661 4.120 0.039 0.000 0.249 20 V C 1.568 177.679 176.094 0.028 0.000 1.053 20 V CA 3.875 66.191 62.300 0.027 0.000 1.068 20 V CB -0.628 31.208 31.823 0.022 0.000 0.689 20 V HN 0.606 8.689 8.190 0.009 0.113 0.462 21 E N 0.774 120.976 120.200 0.003 0.000 2.006 21 E HA -0.318 4.046 4.350 0.023 0.000 0.192 21 E C 2.163 178.763 176.600 -0.001 0.000 0.993 21 E CA 3.206 59.608 56.400 0.002 0.000 0.808 21 E CB 0.150 29.839 29.700 -0.018 0.000 0.764 21 E HN -0.734 7.622 8.360 -0.007 0.000 0.449 22 L N -3.549 117.627 121.223 -0.078 0.000 2.131 22 L HA -0.200 4.124 4.340 -0.026 0.000 0.210 22 L C 1.693 178.558 176.870 -0.008 0.000 1.092 22 L CA 3.057 57.837 54.840 -0.101 0.000 0.759 22 L CB -0.880 40.981 42.059 -0.330 0.000 0.903 22 L HN -0.759 7.404 8.230 -0.112 0.000 0.435 23 A N -1.278 121.532 122.820 -0.016 0.000 1.917 23 A HA -0.480 3.955 4.320 0.192 0.000 0.219 23 A C 1.797 179.557 177.584 0.293 0.000 1.182 23 A CA 3.420 55.553 52.037 0.159 0.000 0.633 23 A CB -1.067 18.008 19.000 0.124 0.000 0.819 23 A HN -0.231 7.863 8.150 -0.062 0.019 0.448 24 N N -1.990 116.832 118.700 0.203 0.000 2.166 24 N HA -0.275 4.569 4.740 0.174 0.000 0.186 24 N C 1.747 177.325 175.510 0.113 0.000 1.019 24 N CA 2.982 56.127 53.050 0.158 0.000 0.856 24 N CB -0.127 38.429 38.487 0.114 0.000 0.993 24 N HN -0.680 7.781 8.380 0.142 0.004 0.426 25 F N -0.131 119.813 119.950 -0.010 0.000 2.333 25 F HA -0.249 4.255 4.527 -0.039 0.000 0.300 25 F C 1.019 176.795 175.800 -0.039 0.000 1.083 25 F CA 2.970 60.948 58.000 -0.036 0.000 1.395 25 F CB 0.214 39.182 39.000 -0.052 0.000 1.056 25 F HN -0.555 7.785 8.300 0.262 0.117 0.529 26 E N -1.451 118.757 120.200 0.013 0.000 2.021 26 E HA -0.231 4.032 4.350 -0.146 0.000 0.189 26 E C 2.127 178.581 176.600 -0.244 0.000 0.980 26 E CA 2.187 58.548 56.400 -0.064 0.000 0.803 26 E CB -0.679 29.131 29.700 0.184 0.000 0.766 26 E HN -0.404 7.872 8.360 0.155 0.176 0.449 27 K N -0.886 119.287 120.400 -0.377 0.000 2.097 27 K HA -0.282 3.665 4.320 -0.622 0.000 0.205 27 K C 1.371 177.741 176.600 -0.383 0.000 1.050 27 K CA 2.496 58.389 56.287 -0.656 0.000 0.938 27 K CB 0.091 31.850 32.500 -1.235 0.000 0.718 27 K HN -0.577 7.549 8.250 -0.207 0.000 0.442 28 N N -2.174 116.353 118.700 -0.289 0.000 2.272 28 N HA -0.173 4.456 4.740 -0.185 0.000 0.185 28 N C 0.925 176.267 175.510 -0.280 0.000 1.014 28 N CA 1.827 54.742 53.050 -0.225 0.000 0.870 28 N CB 0.306 38.704 38.487 -0.148 0.000 0.975 28 N HN -0.068 8.058 8.380 -0.244 0.107 0.433 29 V N -1.894 117.788 119.914 -0.387 0.000 3.036 29 V HA 0.007 3.927 4.120 -0.334 0.000 0.308 29 V C 0.341 176.284 176.094 -0.251 0.000 1.070 29 V CA -0.777 61.295 62.300 -0.380 0.000 1.056 29 V CB 1.443 32.931 31.823 -0.558 0.000 1.084 29 V HN -0.834 6.959 8.190 -0.417 0.146 0.471 30 S N 1.257 116.846 115.700 -0.185 0.000 2.311 30 S HA -0.130 4.263 4.470 -0.129 0.000 0.209 30 S C 1.083 175.617 174.600 -0.111 0.000 1.029 30 S CA 2.117 60.241 58.200 -0.127 0.000 0.968 30 S CB 0.204 63.352 63.200 -0.086 0.000 0.946 30 S HN 0.139 8.341 8.310 -0.180 0.000 0.450 31 Q N 1.962 121.715 119.800 -0.078 0.000 3.254 31 Q HA -0.032 4.304 4.340 -0.007 0.000 0.315 31 Q C -1.727 174.233 176.000 -0.067 0.000 1.405 31 Q CA -0.428 55.362 55.803 -0.022 0.000 0.966 31 Q CB -1.349 27.408 28.738 0.033 0.000 1.706 31 Q HN 0.212 8.437 8.270 -0.076 0.000 0.525 32 A N -1.363 121.338 122.820 -0.199 0.000 3.448 32 A HA 0.294 4.275 4.320 -0.565 0.000 0.232 32 A C -1.719 175.647 177.584 -0.363 0.000 1.018 32 A CA 0.358 52.180 52.037 -0.357 0.000 0.996 32 A CB 0.955 19.806 19.000 -0.248 0.000 1.283 32 A HN -0.233 7.742 8.150 -0.181 0.066 0.586 33 I N -0.203 120.134 120.570 -0.388 0.000 3.339 33 I HA -0.079 4.055 4.170 -0.060 0.000 0.285 33 I C 0.702 176.781 176.117 -0.064 0.000 1.201 33 I CA 0.421 61.643 61.300 -0.131 0.000 1.434 33 I CB 0.657 38.627 38.000 -0.049 0.000 1.152 33 I HN -0.160 7.785 8.210 -0.442 0.000 0.443 34 H N -0.041 119.088 119.070 0.098 0.000 2.321 34 H HA -0.111 4.487 4.556 0.071 0.000 0.300 34 H C 1.729 177.121 175.328 0.106 0.000 1.087 34 H CA 3.098 59.195 56.048 0.082 0.000 1.319 34 H CB -1.179 28.615 29.762 0.052 0.000 1.379 34 H HN 0.183 7.993 8.280 -0.784 0.000 0.501 35 K N -0.794 119.609 120.400 0.004 0.000 2.288 35 K HA -0.234 4.218 4.320 0.220 0.000 0.201 35 K C 1.931 178.684 176.600 0.254 0.000 1.048 35 K CA 2.063 58.472 56.287 0.203 0.000 0.956 35 K CB -1.117 31.539 32.500 0.260 0.000 0.746 35 K HN 0.265 8.163 8.250 -0.587 0.000 0.461 36 Y N 3.167 123.476 120.300 0.016 0.000 2.036 36 Y HA -0.408 4.193 4.550 0.085 0.000 0.273 36 Y C 1.723 177.668 175.900 0.074 0.000 1.135 36 Y CA 2.853 60.980 58.100 0.046 0.000 1.106 36 Y CB -0.223 38.219 38.460 -0.029 0.000 0.976 36 Y HN -0.287 7.917 8.280 0.122 0.149 0.483 37 N N -1.851 116.778 118.700 -0.118 0.000 2.334 37 N HA -0.420 4.080 4.740 -0.401 0.000 0.187 37 N C 2.339 177.751 175.510 -0.162 0.000 1.016 37 N CA 2.847 55.767 53.050 -0.216 0.000 0.879 37 N CB -0.729 37.715 38.487 -0.071 0.000 0.965 37 N HN -0.563 7.881 8.380 0.107 0.000 0.438 38 A N 1.422 124.179 122.820 -0.104 0.000 1.849 38 A HA -0.350 3.832 4.320 -0.229 0.000 0.217 38 A C 1.776 179.133 177.584 -0.378 0.000 1.202 38 A CA 3.202 55.086 52.037 -0.256 0.000 0.629 38 A CB -0.461 18.345 19.000 -0.323 0.000 0.834 38 A HN -0.630 7.362 8.150 -0.014 0.149 0.447 39 Y N -3.762 116.479 120.300 -0.097 0.000 2.448 39 Y HA -0.093 4.397 4.550 -0.100 0.000 0.289 39 Y C 2.595 178.401 175.900 -0.157 0.000 1.114 39 Y CA 2.918 60.955 58.100 -0.105 0.000 1.235 39 Y CB -0.226 38.199 38.460 -0.060 0.000 1.045 39 Y HN -0.751 7.635 8.280 0.177 0.000 0.554 40 R N -0.139 120.291 120.500 -0.117 0.000 2.081 40 R HA -0.399 3.835 4.340 -0.177 0.000 0.235 40 R C 1.954 178.147 176.300 -0.179 0.000 1.131 40 R CA 2.588 58.532 56.100 -0.259 0.000 0.960 40 R CB -0.644 29.250 30.300 -0.678 0.000 0.856 40 R HN 0.408 8.594 8.270 -0.141 0.000 0.436 41 K N -1.361 118.935 120.400 -0.175 0.000 2.067 41 K HA -0.215 4.037 4.320 -0.113 0.000 0.203 41 K C 1.827 178.356 176.600 -0.117 0.000 1.048 41 K CA 3.108 59.317 56.287 -0.130 0.000 0.954 41 K CB 0.089 32.516 32.500 -0.123 0.000 0.737 41 K HN 0.040 8.054 8.250 -0.197 0.118 0.444 42 A N -0.894 121.842 122.820 -0.139 0.000 1.902 42 A HA -0.308 3.924 4.320 -0.147 0.000 0.217 42 A C 1.568 179.087 177.584 -0.108 0.000 1.181 42 A CA 3.050 55.001 52.037 -0.143 0.000 0.623 42 A CB -0.706 18.180 19.000 -0.190 0.000 0.818 42 A HN -0.508 7.544 8.150 -0.163 0.000 0.443 43 A N -3.200 119.576 122.820 -0.072 0.000 1.969 43 A HA -0.368 3.922 4.320 -0.050 0.000 0.218 43 A C 1.765 179.324 177.584 -0.042 0.000 1.169 43 A CA 2.840 54.851 52.037 -0.043 0.000 0.635 43 A CB -0.717 18.278 19.000 -0.009 0.000 0.810 43 A HN 0.509 8.496 8.150 -0.066 0.123 0.445 44 S N -1.041 114.628 115.700 -0.052 0.000 2.338 44 S HA -0.301 4.156 4.470 -0.022 0.000 0.218 44 S C 1.974 176.560 174.600 -0.024 0.000 1.032 44 S CA 3.575 61.754 58.200 -0.035 0.000 0.999 44 S CB -0.032 63.141 63.200 -0.045 0.000 0.905 44 S HN -0.719 7.425 8.310 -0.069 0.125 0.439 45 V N 1.543 121.429 119.914 -0.047 0.000 2.343 45 V HA -0.340 3.788 4.120 0.014 0.000 0.247 45 V C 0.709 176.781 176.094 -0.037 0.000 1.051 45 V CA 2.971 65.246 62.300 -0.042 0.000 1.036 45 V CB 0.235 31.990 31.823 -0.113 0.000 0.654 45 V HN -0.702 7.447 8.190 -0.068 0.000 0.451 46 I N -2.936 117.583 120.570 -0.085 0.000 2.163 46 I HA -0.443 3.680 4.170 -0.078 0.000 0.240 46 I C 2.278 178.417 176.117 0.036 0.000 1.081 46 I CA 2.980 64.249 61.300 -0.052 0.000 1.353 46 I CB 0.024 37.972 38.000 -0.088 0.000 1.054 46 I HN -0.541 7.608 8.210 -0.102 0.000 0.407 47 A N -1.267 121.561 122.820 0.012 0.000 2.070 47 A HA -0.190 4.145 4.320 0.026 0.000 0.220 47 A C 0.603 178.210 177.584 0.038 0.000 1.159 47 A CA 2.304 54.354 52.037 0.023 0.000 0.656 47 A CB -0.039 18.966 19.000 0.008 0.000 0.800 47 A HN 0.156 8.177 8.150 -0.013 0.121 0.453 48 K N -3.343 117.090 120.400 0.056 0.000 2.618 48 K HA 0.135 4.474 4.320 0.031 0.000 0.207 48 K C -1.187 175.483 176.600 0.116 0.000 1.058 48 K CA -0.825 55.496 56.287 0.057 0.000 1.086 48 K CB 1.117 33.641 32.500 0.040 0.000 0.827 48 K HN -0.606 7.522 8.250 0.054 0.155 0.481 49 Y N 2.546 122.818 120.300 -0.047 0.000 2.310 49 Y HA 0.053 4.572 4.550 -0.052 0.000 0.326 49 Y C -1.974 173.845 175.900 -0.135 0.000 1.151 49 Y CA -2.766 55.298 58.100 -0.060 0.000 1.195 49 Y CB 0.960 39.407 38.460 -0.022 0.000 1.210 49 Y HN -0.386 7.846 8.280 0.192 0.163 0.483 50 P HA 0.105 4.238 4.420 -0.478 0.000 0.257 50 P C -2.182 174.384 177.300 -1.223 0.000 1.281 50 P CA 0.623 63.222 63.100 -0.835 0.000 0.826 50 P CB 0.229 31.371 31.700 -0.929 0.000 1.237 51 H N -1.687 117.158 119.070 -0.375 0.000 2.942 51 H HA 0.239 4.745 4.556 -0.083 0.000 0.316 51 H C -1.724 173.676 175.328 0.120 0.000 1.323 51 H CA -1.444 54.521 56.048 -0.138 0.000 1.144 51 H CB 2.336 31.980 29.762 -0.197 0.000 1.866 51 H HN -0.771 6.989 8.280 -0.731 0.081 0.545 52 K N -0.249 120.310 120.400 0.265 0.000 2.138 52 K HA 0.259 4.887 4.320 0.226 -0.173 0.263 52 K C -0.053 176.683 176.600 0.227 0.000 0.965 52 K CA -1.398 55.020 56.287 0.220 0.000 0.868 52 K CB 1.826 34.409 32.500 0.138 0.000 1.083 52 K HN 0.017 8.413 8.250 0.242 0.000 0.443 53 I N 3.878 124.552 120.570 0.173 0.000 2.436 53 I HA -0.221 4.175 4.170 0.136 -0.145 0.289 53 I C 0.314 176.485 176.117 0.091 0.000 1.083 53 I CA 0.507 61.873 61.300 0.111 0.000 1.372 53 I CB -0.198 37.822 38.000 0.034 0.000 1.408 53 I HN 0.357 8.659 8.210 0.153 0.000 0.516 54 K N 6.928 127.376 120.400 0.080 0.000 1.980 54 K HA -0.197 4.161 4.320 0.065 0.000 0.208 54 K C -0.454 176.178 176.600 0.052 0.000 1.043 54 K CA 2.241 58.565 56.287 0.061 0.000 0.938 54 K CB 0.728 33.257 32.500 0.048 0.000 0.724 54 K HN 0.302 8.939 8.250 0.087 -0.334 0.438 55 S N -5.489 110.236 115.700 0.041 0.000 2.759 55 S HA 0.146 4.641 4.470 0.042 0.000 0.310 55 S C 0.511 175.126 174.600 0.025 0.000 1.123 55 S CA -1.041 57.180 58.200 0.034 0.000 0.959 55 S CB 3.418 66.633 63.200 0.025 0.000 1.172 55 S HN -0.700 7.633 8.310 0.038 0.000 0.539 56 G N 0.035 108.848 108.800 0.022 0.000 2.448 56 G HA2 -0.274 3.688 3.960 0.003 0.000 0.219 56 G HA3 -0.274 3.830 3.960 0.009 -0.138 0.219 56 G C 0.383 175.276 174.900 -0.011 0.000 1.127 56 G CA 2.184 47.287 45.100 0.006 0.000 0.766 56 G HN 0.084 8.662 8.290 0.026 -0.271 0.552 57 A N 1.185 124.003 122.820 -0.004 0.000 1.902 57 A HA -0.212 4.099 4.320 -0.016 0.000 0.217 57 A C 1.981 179.555 177.584 -0.016 0.000 1.181 57 A CA 2.730 54.761 52.037 -0.010 0.000 0.623 57 A CB -0.809 18.190 19.000 -0.001 0.000 0.818 57 A HN 0.212 8.340 8.150 0.005 0.025 0.443 58 E N -3.366 116.830 120.200 -0.006 0.000 2.265 58 E HA -0.297 4.057 4.350 0.008 0.000 0.196 58 E C 0.943 177.502 176.600 -0.068 0.000 0.996 58 E CA 2.251 58.648 56.400 -0.005 0.000 0.832 58 E CB -0.232 29.488 29.700 0.033 0.000 0.756 58 E HN -0.400 7.874 8.360 0.004 0.088 0.491 59 A N -2.081 120.692 122.820 -0.079 0.000 2.030 59 A HA 0.013 4.210 4.320 -0.205 0.000 0.215 59 A C 0.499 178.009 177.584 -0.123 0.000 1.164 59 A CA 1.731 53.687 52.037 -0.134 0.000 0.697 59 A CB 0.142 19.076 19.000 -0.110 0.000 0.827 59 A HN -0.495 7.451 8.150 -0.049 0.174 0.457 60 K N -3.129 117.222 120.400 -0.082 0.000 2.116 60 K HA -0.168 4.104 4.320 -0.081 0.000 0.203 60 K C 1.711 178.273 176.600 -0.063 0.000 1.052 60 K CA 1.936 58.181 56.287 -0.070 0.000 0.952 60 K CB 0.448 32.919 32.500 -0.047 0.000 0.729 60 K HN -0.524 7.585 8.250 -0.063 0.104 0.446 61 K N -3.899 116.469 120.400 -0.052 0.000 2.209 61 K HA -0.237 4.069 4.320 -0.024 0.000 0.204 61 K C 0.733 177.306 176.600 -0.044 0.000 1.048 61 K CA 1.435 57.703 56.287 -0.032 0.000 0.940 61 K CB -0.283 32.212 32.500 -0.008 0.000 0.729 61 K HN -0.448 7.772 8.250 -0.050 0.000 0.451 62 L N 0.401 121.566 121.223 -0.097 0.000 2.483 62 L HA 0.007 4.298 4.340 -0.080 0.000 0.276 62 L C -1.336 175.488 176.870 -0.077 0.000 1.213 62 L CA -1.823 52.944 54.840 -0.122 0.000 0.843 62 L CB -0.827 41.080 42.059 -0.255 0.000 1.107 62 L HN -0.529 7.495 8.230 -0.123 0.132 0.487 63 P HA -0.023 4.378 4.420 -0.032 0.000 0.280 63 P C -0.080 177.190 177.300 -0.049 0.000 1.300 63 P CA 0.063 63.143 63.100 -0.033 0.000 0.785 63 P CB -0.573 31.122 31.700 -0.008 0.000 0.874 64 G N 3.427 112.193 108.800 -0.056 0.000 2.352 64 G HA2 -0.286 3.640 3.960 -0.057 0.000 0.204 64 G HA3 -0.286 3.633 3.960 -0.069 0.000 0.204 64 G C -1.203 173.643 174.900 -0.089 0.000 1.004 64 G CA -0.286 44.773 45.100 -0.067 0.000 0.648 64 G HN 0.379 8.638 8.290 -0.051 0.000 0.491 65 V N 3.132 122.986 119.914 -0.100 0.000 2.546 65 V HA 0.077 4.115 4.120 -0.136 0.000 0.284 65 V C -0.272 175.764 176.094 -0.097 0.000 1.050 65 V CA 0.567 62.796 62.300 -0.118 0.000 0.981 65 V CB 0.876 32.617 31.823 -0.135 0.000 0.990 65 V HN -0.794 7.272 8.190 -0.096 0.066 0.474 66 G N 4.321 113.060 108.800 -0.102 0.000 2.945 66 G HA2 0.328 4.250 3.960 -0.063 0.000 0.156 66 G HA3 0.328 4.243 3.960 -0.074 0.000 0.156 66 G C -0.427 174.429 174.900 -0.074 0.000 1.375 66 G CA -0.095 44.959 45.100 -0.077 0.000 1.039 66 G HN -0.095 8.119 8.290 -0.126 0.000 0.586 67 T N -3.243 111.274 114.554 -0.061 0.000 3.040 67 T HA -0.033 4.288 4.350 -0.049 0.000 0.252 67 T C 1.596 176.263 174.700 -0.055 0.000 1.064 67 T CA 2.022 64.092 62.100 -0.050 0.000 1.110 67 T CB 0.501 69.349 68.868 -0.034 0.000 0.921 67 T HN -0.293 7.914 8.240 -0.056 0.000 0.480 68 K N 1.883 122.243 120.400 -0.065 0.000 1.973 68 K HA -0.209 4.088 4.320 -0.039 0.000 0.210 68 K C 1.906 178.441 176.600 -0.108 0.000 1.045 68 K CA 3.289 59.535 56.287 -0.067 0.000 0.937 68 K CB -0.277 32.183 32.500 -0.067 0.000 0.721 68 K HN -0.068 8.142 8.250 -0.066 0.000 0.438 69 I N -1.479 118.978 120.570 -0.189 0.000 2.226 69 I HA -0.268 3.711 4.170 -0.318 0.000 0.245 69 I C 1.939 177.954 176.117 -0.169 0.000 1.100 69 I CA 2.021 63.156 61.300 -0.274 0.000 1.374 69 I CB -1.072 36.693 38.000 -0.392 0.000 1.057 69 I HN -0.127 7.969 8.210 -0.190 0.000 0.413 70 A N -1.510 121.230 122.820 -0.133 0.000 1.978 70 A HA -0.297 3.955 4.320 -0.112 0.000 0.220 70 A C 2.280 179.829 177.584 -0.059 0.000 1.170 70 A CA 3.155 55.133 52.037 -0.098 0.000 0.636 70 A CB -0.940 18.010 19.000 -0.083 0.000 0.810 70 A HN -0.051 8.018 8.150 -0.135 0.000 0.448 71 E N -2.438 117.735 120.200 -0.046 0.000 2.077 71 E HA -0.352 3.995 4.350 -0.005 0.000 0.193 71 E C 2.488 179.096 176.600 0.013 0.000 0.989 71 E CA 3.493 59.886 56.400 -0.011 0.000 0.800 71 E CB -0.403 29.293 29.700 -0.007 0.000 0.746 71 E HN -0.259 7.856 8.360 -0.060 0.210 0.452 72 K N -1.827 118.577 120.400 0.006 0.000 2.147 72 K HA -0.243 4.135 4.320 0.096 0.000 0.205 72 K C 2.517 179.152 176.600 0.059 0.000 1.049 72 K CA 2.868 59.187 56.287 0.054 0.000 0.936 72 K CB -0.282 32.247 32.500 0.049 0.000 0.722 72 K HN -0.763 7.388 8.250 -0.027 0.083 0.446 73 I N -0.471 120.086 120.570 -0.021 0.000 2.226 73 I HA -0.447 3.657 4.170 -0.109 0.000 0.245 73 I C 1.718 177.891 176.117 0.093 0.000 1.100 73 I CA 2.551 63.837 61.300 -0.025 0.000 1.374 73 I CB -1.378 36.578 38.000 -0.073 0.000 1.057 73 I HN -0.632 7.420 8.210 -0.049 0.129 0.413 74 D N 0.322 120.760 120.400 0.063 0.000 2.123 74 D HA -0.363 4.376 4.640 0.065 -0.061 0.196 74 D C 2.358 178.722 176.300 0.107 0.000 0.992 74 D CA 3.868 57.910 54.000 0.071 0.000 0.833 74 D CB -0.366 40.458 40.800 0.041 0.000 0.954 74 D HN -0.536 7.852 8.370 0.030 0.000 0.455 75 E N -1.787 118.493 120.200 0.133 0.000 2.204 75 E HA -0.340 4.060 4.350 0.083 0.000 0.195 75 E C 1.958 178.662 176.600 0.173 0.000 0.990 75 E CA 2.661 59.143 56.400 0.136 0.000 0.821 75 E CB -0.144 29.646 29.700 0.150 0.000 0.750 75 E HN -0.659 7.768 8.360 0.124 0.007 0.477 76 F N -0.261 119.698 119.950 0.015 0.000 2.098 76 F HA -0.285 4.252 4.527 0.017 0.000 0.294 76 F C 2.061 177.869 175.800 0.014 0.000 1.107 76 F CA 3.504 61.514 58.000 0.016 0.000 1.234 76 F CB 0.122 39.133 39.000 0.019 0.000 1.002 76 F HN -0.477 7.927 8.300 0.420 0.148 0.472 77 L N -3.185 118.161 121.223 0.207 0.000 2.217 77 L HA -0.294 4.107 4.340 0.102 0.000 0.211 77 L C 1.608 178.512 176.870 0.057 0.000 1.107 77 L CA 1.072 55.978 54.840 0.110 0.000 0.783 77 L CB -1.531 40.586 42.059 0.098 0.000 0.919 77 L HN -0.306 8.070 8.230 0.243 0.000 0.442 78 A N -0.489 122.364 122.820 0.055 0.000 1.821 78 A HA -0.270 4.066 4.320 0.026 0.000 0.215 78 A C 1.474 179.060 177.584 0.004 0.000 1.216 78 A CA 2.319 54.372 52.037 0.028 0.000 0.615 78 A CB 0.042 19.061 19.000 0.030 0.000 0.862 78 A HN 0.234 8.222 8.150 0.082 0.211 0.450 79 T N -3.100 111.445 114.554 -0.015 0.000 3.044 79 T HA 0.014 4.347 4.350 -0.027 0.000 0.237 79 T C 1.473 176.125 174.700 -0.080 0.000 1.001 79 T CA 0.798 62.875 62.100 -0.039 0.000 1.160 79 T CB 1.824 70.669 68.868 -0.038 0.000 0.889 79 T HN -0.515 7.719 8.240 -0.010 0.000 0.442 80 G N 1.367 110.082 108.800 -0.142 0.000 2.697 80 G HA2 -0.287 3.579 3.960 -0.401 0.000 0.200 80 G HA3 -0.287 3.551 3.960 -0.202 0.000 0.200 80 G C -1.241 173.461 174.900 -0.330 0.000 1.106 80 G CA -0.419 44.516 45.100 -0.274 0.000 0.748 80 G HN -0.556 7.659 8.290 -0.125 0.000 0.503 81 K N 0.920 121.206 120.400 -0.190 0.000 2.237 81 K HA 0.071 4.284 4.320 -0.179 0.000 0.270 81 K C -0.653 175.872 176.600 -0.125 0.000 1.015 81 K CA -0.236 55.959 56.287 -0.152 0.000 0.949 81 K CB 0.580 33.026 32.500 -0.091 0.000 0.976 81 K HN -0.217 7.895 8.250 -0.137 0.056 0.472 82 L N 3.206 124.370 121.223 -0.097 0.000 2.417 82 L HA 0.174 4.494 4.340 -0.033 0.000 0.259 82 L C 0.048 176.905 176.870 -0.022 0.000 1.023 82 L CA -0.816 53.998 54.840 -0.043 0.000 0.901 82 L CB -0.055 41.997 42.059 -0.012 0.000 1.227 82 L HN 0.250 8.420 8.230 -0.099 0.000 0.454 83 R N 3.011 123.500 120.500 -0.019 0.000 2.995 83 R HA -0.001 4.329 4.340 -0.016 0.000 0.287 83 R C -0.033 176.265 176.300 -0.003 0.000 1.168 83 R CA 0.291 56.383 56.100 -0.012 0.000 1.183 83 R CB 0.576 30.869 30.300 -0.011 0.000 1.157 83 R HN 0.093 8.351 8.270 -0.021 0.000 0.577 84 K N -0.378 120.020 120.400 -0.003 0.000 2.684 84 K HA 0.082 4.405 4.320 0.005 0.000 0.215 84 K C -0.757 175.846 176.600 0.005 0.000 1.073 84 K CA -0.684 55.604 56.287 0.002 0.000 1.197 84 K CB -0.114 32.385 32.500 -0.002 0.000 0.955 84 K HN 0.271 8.518 8.250 -0.005 0.000 0.473 85 L N 0.635 121.862 121.223 0.006 0.000 2.407 85 L HA -0.053 4.291 4.340 0.006 0.000 0.282 85 L C -0.084 176.794 176.870 0.012 0.000 1.110 85 L CA 0.880 55.725 54.840 0.008 0.000 0.863 85 L CB -0.032 42.031 42.059 0.006 0.000 1.207 85 L HN -0.433 7.703 8.230 0.005 0.097 0.454 86 E N 3.811 124.018 120.200 0.012 0.000 2.349 86 E HA 0.095 4.456 4.350 0.020 0.000 0.201 86 E C -0.293 176.316 176.600 0.015 0.000 1.087 86 E CA 0.063 56.473 56.400 0.016 0.000 1.128 86 E CB -0.194 29.515 29.700 0.016 0.000 1.188 86 E HN 0.535 8.901 8.360 0.010 0.000 0.445 87 K N 0.000 120.408 120.400 0.013 0.000 2.780 87 K HA 0.000 4.328 4.320 0.013 0.000 0.191 87 K CA 0.000 56.294 56.287 0.012 0.000 0.838 87 K CB 0.000 32.505 32.500 0.009 0.000 1.064 87 K HN 0.000 8.161 8.250 0.013 0.097 0.543