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 2jsx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHTNWQVCSL VVQAKSERIS DISTQLNAFP GCEVAVSDAP SGQLIVVVEA DATA SEQUENCE EDSETLIQTI ESVRNVEGVL AVSLVYHQQE EQGEETPRSH HHHHH 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 4.467 4.480 -0.022 0.000 0.227 1 M C 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 H N 3.033 122.009 119.070 -0.156 0.000 2.846 2 H HA 0.267 4.633 4.556 -0.316 0.000 0.278 2 H C -0.599 174.603 175.328 -0.209 0.000 1.117 2 H CA -0.238 55.660 56.048 -0.250 0.000 1.406 2 H CB 0.436 30.036 29.762 -0.271 0.000 1.445 2 H HN 0.126 8.436 8.280 0.050 0.000 0.469 3 T N 3.965 118.254 114.554 -0.442 0.000 2.874 3 T HA 0.060 4.326 4.350 -0.141 0.000 0.281 3 T C -0.743 173.762 174.700 -0.325 0.000 0.994 3 T CA -1.258 60.679 62.100 -0.272 0.000 1.015 3 T CB 1.891 70.657 68.868 -0.169 0.000 1.028 3 T HN 0.059 7.980 8.240 -0.533 0.000 0.523 4 N N 3.600 122.251 118.700 -0.083 0.000 2.466 4 N HA -0.132 4.659 4.740 0.086 0.000 0.263 4 N C -0.608 174.987 175.510 0.142 0.000 1.178 4 N CA -0.314 52.765 53.050 0.049 0.000 0.983 4 N CB -0.592 37.934 38.487 0.065 0.000 1.331 4 N HN 0.243 8.596 8.380 -0.046 0.000 0.500 5 W N 4.825 126.036 121.300 -0.148 0.000 2.253 5 W HA 0.517 5.281 4.660 -0.102 -0.165 0.348 5 W C -0.830 175.633 176.519 -0.093 0.000 1.229 5 W CA -3.200 54.071 57.345 -0.123 0.000 1.335 5 W CB 0.114 29.480 29.460 -0.157 0.000 1.165 5 W HN -0.520 7.860 8.180 0.362 0.017 0.631 6 Q N -0.563 119.219 119.800 -0.031 0.000 2.375 6 Q HA 0.382 4.567 4.340 -0.259 0.000 0.271 6 Q C -1.237 174.565 176.000 -0.330 0.000 1.074 6 Q CA -1.305 54.362 55.803 -0.228 0.000 0.808 6 Q CB 2.883 31.481 28.738 -0.233 0.000 1.327 6 Q HN -0.216 8.083 8.270 0.047 0.000 0.441 7 V N -2.064 117.621 119.914 -0.383 0.000 2.612 7 V HA 0.844 4.957 4.120 -0.328 -0.190 0.301 7 V C -0.535 175.419 176.094 -0.234 0.000 1.046 7 V CA -2.368 59.732 62.300 -0.334 0.000 0.946 7 V CB 1.110 32.722 31.823 -0.352 0.000 1.003 7 V HN 0.128 8.096 8.190 -0.369 0.000 0.459 8 C N 4.712 123.923 119.300 -0.148 0.000 2.608 8 C HA 0.319 4.729 4.460 -0.083 0.000 0.325 8 C C -1.288 173.680 174.990 -0.036 0.000 1.147 8 C CA -1.394 57.583 59.018 -0.068 0.000 1.359 8 C CB 3.680 31.427 27.740 0.011 0.000 1.912 8 C HN 0.855 8.894 8.230 -0.140 0.107 0.466 9 S N 3.634 119.325 115.700 -0.014 0.000 2.562 9 S HA 0.455 5.065 4.470 -0.026 -0.155 0.275 9 S C -1.137 173.470 174.600 0.013 0.000 1.281 9 S CA -0.825 57.370 58.200 -0.009 0.000 1.045 9 S CB 0.648 63.843 63.200 -0.009 0.000 0.962 9 S HN 0.492 8.799 8.310 -0.005 0.000 0.503 10 L N 5.011 126.233 121.223 -0.003 0.000 2.356 10 L HA 0.435 4.917 4.340 0.014 -0.133 0.277 10 L C -1.122 175.740 176.870 -0.012 0.000 0.996 10 L CA -1.194 53.645 54.840 -0.002 0.000 0.822 10 L CB 3.104 45.153 42.059 -0.017 0.000 1.256 10 L HN 0.621 8.745 8.230 -0.016 0.095 0.413 11 V N 6.466 126.377 119.914 -0.006 0.000 2.320 11 V HA 0.098 4.320 4.120 -0.017 -0.112 0.265 11 V C -1.219 174.863 176.094 -0.021 0.000 1.048 11 V CA -0.143 62.149 62.300 -0.013 0.000 0.865 11 V CB -0.058 31.761 31.823 -0.007 0.000 1.043 11 V HN 1.082 9.273 8.190 0.003 0.000 0.474 12 V N 9.598 129.494 119.914 -0.030 0.000 2.364 12 V HA 0.204 4.437 4.120 -0.034 -0.133 0.272 12 V C -1.516 174.559 176.094 -0.031 0.000 1.036 12 V CA -0.573 61.706 62.300 -0.036 0.000 0.880 12 V CB 0.547 32.337 31.823 -0.054 0.000 0.991 12 V HN 1.160 9.226 8.190 -0.032 0.105 0.460 13 Q N 9.299 129.082 119.800 -0.027 0.000 2.322 13 Q HA 0.485 4.963 4.340 -0.022 -0.152 0.256 13 Q C -1.853 174.133 176.000 -0.024 0.000 0.960 13 Q CA -1.701 54.088 55.803 -0.023 0.000 0.934 13 Q CB 1.347 30.073 28.738 -0.020 0.000 1.200 13 Q HN 0.902 9.155 8.270 -0.027 0.000 0.435 14 A N 6.342 129.148 122.820 -0.024 0.000 2.530 14 A HA 0.636 5.104 4.320 -0.021 -0.160 0.288 14 A C -2.203 175.371 177.584 -0.018 0.000 1.172 14 A CA -1.780 50.243 52.037 -0.023 0.000 0.733 14 A CB 3.917 22.899 19.000 -0.030 0.000 1.320 14 A HN 0.981 9.011 8.150 -0.023 0.106 0.419 15 K N -0.056 120.335 120.400 -0.015 0.000 2.402 15 K HA -0.125 4.189 4.320 -0.010 0.000 0.279 15 K C 1.370 177.963 176.600 -0.012 0.000 1.082 15 K CA 0.842 57.122 56.287 -0.011 0.000 1.080 15 K CB -0.615 31.880 32.500 -0.009 0.000 0.899 15 K HN 0.117 8.358 8.250 -0.015 0.000 0.469 16 S N 6.062 121.755 115.700 -0.011 0.000 2.419 16 S HA -0.333 4.175 4.470 -0.012 -0.046 0.235 16 S C 1.289 175.883 174.600 -0.009 0.000 1.019 16 S CA 3.215 61.409 58.200 -0.010 0.000 0.982 16 S CB 0.078 63.273 63.200 -0.009 0.000 0.789 16 S HN 0.569 8.873 8.310 -0.010 0.000 0.490 17 E N -1.418 118.778 120.200 -0.007 0.000 2.216 17 E HA -0.185 4.162 4.350 -0.005 0.000 0.192 17 E C 0.604 177.200 176.600 -0.006 0.000 0.988 17 E CA 1.763 58.160 56.400 -0.006 0.000 0.834 17 E CB -0.761 28.937 29.700 -0.004 0.000 0.772 17 E HN 0.158 8.479 8.360 -0.007 0.034 0.479 18 R N -0.950 119.545 120.500 -0.007 0.000 2.427 18 R HA 0.216 4.553 4.340 -0.004 0.000 0.262 18 R C 0.018 176.312 176.300 -0.011 0.000 0.943 18 R CA -0.992 55.104 56.100 -0.007 0.000 1.081 18 R CB 0.456 30.753 30.300 -0.006 0.000 1.166 18 R HN -0.392 7.699 8.270 -0.009 0.174 0.534 19 I N -0.419 120.143 120.570 -0.013 0.000 2.264 19 I HA -0.368 3.789 4.170 -0.022 0.000 0.248 19 I C 1.333 177.440 176.117 -0.016 0.000 1.111 19 I CA 2.603 63.893 61.300 -0.017 0.000 1.382 19 I CB -0.952 37.038 38.000 -0.016 0.000 1.060 19 I HN -0.371 7.740 8.210 -0.011 0.092 0.418 20 S N 0.088 115.781 115.700 -0.011 0.000 2.368 20 S HA -0.255 4.209 4.470 -0.009 0.000 0.224 20 S C 1.967 176.563 174.600 -0.006 0.000 1.029 20 S CA 4.001 62.197 58.200 -0.008 0.000 0.988 20 S CB -0.457 62.741 63.200 -0.004 0.000 0.838 20 S HN 0.284 8.569 8.310 -0.009 0.019 0.462 21 D N 2.440 122.838 120.400 -0.004 0.000 2.097 21 D HA -0.226 4.418 4.640 0.006 0.000 0.197 21 D C 2.309 178.607 176.300 -0.004 0.000 0.984 21 D CA 3.562 57.563 54.000 0.001 0.000 0.826 21 D CB -0.077 40.725 40.800 0.004 0.000 0.973 21 D HN -0.804 7.563 8.370 -0.005 0.000 0.460 22 I N -0.262 120.297 120.570 -0.017 0.000 2.179 22 I HA -0.557 3.592 4.170 -0.035 0.000 0.242 22 I C 1.877 177.958 176.117 -0.060 0.000 1.088 22 I CA 4.368 65.644 61.300 -0.039 0.000 1.357 22 I CB -0.160 37.813 38.000 -0.045 0.000 1.051 22 I HN -0.112 8.089 8.210 -0.015 0.000 0.409 23 S N 0.186 115.858 115.700 -0.047 0.000 2.359 23 S HA -0.338 4.087 4.470 -0.075 0.000 0.224 23 S C 2.445 177.023 174.600 -0.036 0.000 1.035 23 S CA 4.197 62.367 58.200 -0.051 0.000 1.018 23 S CB -0.617 62.562 63.200 -0.034 0.000 0.876 23 S HN 0.347 8.636 8.310 -0.035 0.000 0.448 24 T N 4.806 119.352 114.554 -0.013 0.000 2.684 24 T HA -0.441 3.915 4.350 0.010 0.000 0.267 24 T C 1.742 176.460 174.700 0.029 0.000 1.036 24 T CA 4.622 66.727 62.100 0.009 0.000 1.148 24 T CB -0.443 68.434 68.868 0.015 0.000 0.863 24 T HN -0.428 7.804 8.240 -0.012 0.000 0.436 25 Q N 0.926 120.744 119.800 0.030 0.000 2.050 25 Q HA -0.266 4.155 4.340 0.136 0.000 0.202 25 Q C 2.950 178.996 176.000 0.076 0.000 0.980 25 Q CA 3.006 58.864 55.803 0.092 0.000 0.840 25 Q CB 0.049 28.839 28.738 0.086 0.000 0.898 25 Q HN -0.467 7.811 8.270 0.013 0.000 0.424 26 L N -0.620 120.501 121.223 -0.171 0.000 2.141 26 L HA -0.339 3.283 4.340 -1.197 0.000 0.209 26 L C 2.354 179.125 176.870 -0.164 0.000 1.094 26 L CA 2.589 57.144 54.840 -0.476 0.000 0.763 26 L CB -0.444 41.362 42.059 -0.422 0.000 0.908 26 L HN 0.457 8.601 8.230 -0.144 0.000 0.437 27 N N -1.380 117.301 118.700 -0.032 0.000 2.515 27 N HA -0.160 4.730 4.740 0.013 -0.142 0.185 27 N C 0.359 175.930 175.510 0.103 0.000 1.109 27 N CA 1.496 54.562 53.050 0.027 0.000 0.903 27 N CB 0.282 38.776 38.487 0.012 0.000 0.969 27 N HN -0.001 8.356 8.380 -0.039 0.000 0.450 28 A N -2.067 120.861 122.820 0.180 0.000 2.345 28 A HA 0.130 4.527 4.320 0.129 0.000 0.225 28 A C -0.271 177.488 177.584 0.292 0.000 1.243 28 A CA -0.103 52.054 52.037 0.200 0.000 0.875 28 A CB 0.215 19.316 19.000 0.168 0.000 0.929 28 A HN -0.588 7.475 8.150 0.185 0.198 0.502 29 F N 0.613 120.570 119.950 0.012 0.000 2.371 29 F HA 0.273 4.809 4.527 0.015 0.000 0.329 29 F C -1.379 174.432 175.800 0.020 0.000 1.107 29 F CA -3.177 54.832 58.000 0.015 0.000 1.137 29 F CB 0.707 39.715 39.000 0.012 0.000 1.214 29 F HN -0.662 7.735 8.300 0.461 0.179 0.536 30 P HA 0.043 4.517 4.420 0.090 0.000 0.280 30 P C -0.318 177.054 177.300 0.119 0.000 1.300 30 P CA 0.222 63.381 63.100 0.097 0.000 0.785 30 P CB -0.956 30.772 31.700 0.046 0.000 0.874 31 G N 4.513 113.378 108.800 0.110 0.000 2.175 31 G HA2 -0.367 3.648 3.960 0.091 0.000 0.244 31 G HA3 -0.367 3.763 3.960 0.095 -0.113 0.244 31 G C -0.796 174.140 174.900 0.061 0.000 0.982 31 G CA 0.373 45.528 45.100 0.091 0.000 0.641 31 G HN 0.300 8.652 8.290 0.104 0.000 0.527 32 C N 0.976 120.330 119.300 0.090 0.000 2.273 32 C HA 0.643 5.296 4.460 0.019 -0.181 0.328 32 C C -1.268 173.739 174.990 0.028 0.000 1.275 32 C CA -0.872 58.177 59.018 0.053 0.000 1.704 32 C CB 0.687 28.473 27.740 0.077 0.000 2.326 32 C HN -0.566 7.685 8.230 0.132 0.058 0.517 33 E N 4.648 124.845 120.200 -0.004 0.000 2.234 33 E HA 0.485 5.001 4.350 0.003 -0.163 0.266 33 E C -1.870 174.714 176.600 -0.026 0.000 0.877 33 E CA -2.631 53.764 56.400 -0.008 0.000 0.758 33 E CB 3.761 33.456 29.700 -0.009 0.000 1.170 33 E HN 0.782 9.131 8.360 -0.018 0.000 0.415 34 V N 8.611 128.510 119.914 -0.026 0.000 2.372 34 V HA 0.032 4.268 4.120 -0.042 -0.141 0.261 34 V C -0.417 175.662 176.094 -0.025 0.000 1.055 34 V CA 0.708 62.988 62.300 -0.033 0.000 0.930 34 V CB -0.332 31.471 31.823 -0.035 0.000 1.031 34 V HN 0.656 8.836 8.190 -0.016 0.000 0.479 35 A N 9.304 132.107 122.820 -0.027 0.000 1.861 35 A HA 0.130 4.438 4.320 -0.019 0.000 0.212 35 A C -0.637 176.935 177.584 -0.019 0.000 1.199 35 A CA 1.379 53.403 52.037 -0.022 0.000 0.613 35 A CB 1.174 20.159 19.000 -0.026 0.000 0.846 35 A HN 0.777 8.908 8.150 -0.032 0.000 0.446 36 V N -0.018 119.884 119.914 -0.021 0.000 2.604 36 V HA 0.190 4.301 4.120 -0.015 0.000 0.305 36 V C -1.715 174.367 176.094 -0.020 0.000 1.043 36 V CA -1.067 61.222 62.300 -0.018 0.000 0.888 36 V CB 2.544 34.358 31.823 -0.016 0.000 0.995 36 V HN -0.759 7.417 8.190 -0.024 0.000 0.429 37 S N 5.169 120.859 115.700 -0.017 0.000 2.746 37 S HA 0.373 4.960 4.470 -0.022 -0.129 0.273 37 S C -1.359 173.232 174.600 -0.015 0.000 1.172 37 S CA -1.043 57.146 58.200 -0.018 0.000 1.116 37 S CB 1.196 64.385 63.200 -0.018 0.000 1.057 37 S HN 0.422 8.723 8.310 -0.014 0.000 0.483 38 D N 5.905 126.296 120.400 -0.015 0.000 2.485 38 D HA 0.220 4.854 4.640 -0.011 0.000 0.229 38 D C -0.532 175.760 176.300 -0.013 0.000 1.101 38 D CA -1.382 52.611 54.000 -0.012 0.000 0.906 38 D CB 1.101 41.895 40.800 -0.011 0.000 1.019 38 D HN 0.376 8.736 8.370 -0.017 0.000 0.516 39 A N 7.138 129.951 122.820 -0.011 0.000 1.908 39 A HA -0.187 4.125 4.320 -0.013 0.000 0.218 39 A C -0.753 176.825 177.584 -0.010 0.000 1.181 39 A CA 3.965 55.996 52.037 -0.011 0.000 0.627 39 A CB -2.354 16.640 19.000 -0.009 0.000 0.818 39 A HN 0.390 8.534 8.150 -0.010 0.000 0.445 40 P HA -0.185 4.231 4.420 -0.007 0.000 0.216 40 P C 0.418 177.714 177.300 -0.008 0.000 1.153 40 P CA 2.068 65.164 63.100 -0.007 0.000 0.858 40 P CB -0.127 31.570 31.700 -0.006 0.000 0.789 41 S N -2.843 112.852 115.700 -0.009 0.000 2.458 41 S HA 0.015 4.480 4.470 -0.009 0.000 0.223 41 S C 0.735 175.328 174.600 -0.011 0.000 1.019 41 S CA 1.242 59.437 58.200 -0.010 0.000 0.937 41 S CB 1.291 64.485 63.200 -0.010 0.000 0.788 41 S HN -0.217 8.380 8.310 -0.009 -0.293 0.511 42 G N 1.066 109.858 108.800 -0.013 0.000 2.140 42 G HA2 -0.407 3.544 3.960 -0.016 0.000 0.211 42 G HA3 -0.407 3.685 3.960 -0.015 -0.140 0.211 42 G C -1.635 173.253 174.900 -0.019 0.000 1.013 42 G CA -0.100 44.991 45.100 -0.015 0.000 0.705 42 G HN -0.222 7.972 8.290 -0.012 0.089 0.508 43 Q N 0.086 119.875 119.800 -0.018 0.000 2.290 43 Q HA 0.715 5.260 4.340 -0.022 -0.218 0.259 43 Q C -1.223 174.763 176.000 -0.023 0.000 0.941 43 Q CA -1.216 54.575 55.803 -0.020 0.000 0.912 43 Q CB 2.181 30.909 28.738 -0.016 0.000 1.244 43 Q HN -0.246 8.014 8.270 -0.016 0.000 0.441 44 L N 4.631 125.836 121.223 -0.030 0.000 2.349 44 L HA 0.585 5.055 4.340 -0.031 -0.148 0.278 44 L C -1.601 175.247 176.870 -0.036 0.000 0.996 44 L CA -1.223 53.595 54.840 -0.036 0.000 0.825 44 L CB 2.880 44.910 42.059 -0.048 0.000 1.243 44 L HN 0.950 9.054 8.230 -0.031 0.108 0.412 45 I N 4.673 125.224 120.570 -0.032 0.000 2.304 45 I HA 0.733 5.162 4.170 -0.028 -0.276 0.291 45 I C -0.756 175.339 176.117 -0.038 0.000 1.018 45 I CA -2.809 58.473 61.300 -0.030 0.000 1.260 45 I CB -0.349 37.637 38.000 -0.023 0.000 1.390 45 I HN 1.030 9.109 8.210 -0.029 0.114 0.475 46 V N 8.307 128.195 119.914 -0.043 0.000 2.487 46 V HA 0.555 4.833 4.120 -0.049 -0.187 0.298 46 V C -1.050 175.018 176.094 -0.043 0.000 1.028 46 V CA -1.569 60.700 62.300 -0.051 0.000 0.860 46 V CB 2.659 34.435 31.823 -0.077 0.000 0.991 46 V HN 0.593 8.760 8.190 -0.038 0.000 0.427 47 V N 7.974 127.861 119.914 -0.045 0.000 2.370 47 V HA 0.418 4.713 4.120 -0.053 -0.207 0.279 47 V C -0.865 175.195 176.094 -0.058 0.000 1.029 47 V CA -1.156 61.111 62.300 -0.056 0.000 0.870 47 V CB 1.274 33.056 31.823 -0.068 0.000 0.984 47 V HN 1.016 9.077 8.190 -0.043 0.102 0.451 48 V N 8.169 128.047 119.914 -0.060 0.000 2.417 48 V HA 0.796 5.207 4.120 -0.029 -0.309 0.291 48 V C -1.025 175.004 176.094 -0.108 0.000 1.024 48 V CA -2.058 60.214 62.300 -0.046 0.000 0.861 48 V CB 2.046 33.868 31.823 -0.001 0.000 0.985 48 V HN 1.033 9.082 8.190 -0.059 0.105 0.436 49 E N 6.126 126.246 120.200 -0.134 0.000 2.191 49 E HA 0.704 5.043 4.350 -0.311 -0.176 0.263 49 E C -1.835 174.735 176.600 -0.049 0.000 0.881 49 E CA -2.339 53.893 56.400 -0.279 0.000 0.757 49 E CB 2.346 31.669 29.700 -0.629 0.000 1.147 49 E HN 0.425 8.635 8.360 -0.075 0.105 0.414 50 A N 4.668 127.512 122.820 0.040 0.000 2.515 50 A HA 0.479 4.964 4.320 0.275 0.000 0.298 50 A C -0.506 177.253 177.584 0.292 0.000 1.059 50 A CA -1.111 51.046 52.037 0.199 0.000 0.698 50 A CB 2.888 21.954 19.000 0.110 0.000 1.289 50 A HN -0.262 7.854 8.150 -0.057 0.000 0.404 51 E N 1.429 121.789 120.200 0.267 0.000 2.021 51 E HA -0.378 4.062 4.350 0.150 0.000 0.200 51 E C -0.308 176.357 176.600 0.109 0.000 1.015 51 E CA 3.279 59.767 56.400 0.146 0.000 0.824 51 E CB 0.496 30.209 29.700 0.022 0.000 0.762 51 E HN 0.398 8.893 8.360 0.225 0.000 0.454 52 D N -4.172 116.276 120.400 0.080 0.000 2.299 52 D HA 0.101 4.778 4.640 0.061 0.000 0.243 52 D C 0.787 177.131 176.300 0.073 0.000 0.982 52 D CA -1.125 52.913 54.000 0.064 0.000 0.924 52 D CB 2.614 43.440 40.800 0.043 0.000 1.238 52 D HN -0.853 7.565 8.370 0.079 0.000 0.484 53 S N 2.866 118.609 115.700 0.072 0.000 2.400 53 S HA -0.366 4.156 4.470 0.087 0.000 0.232 53 S C 1.285 175.930 174.600 0.076 0.000 1.025 53 S CA 4.031 62.281 58.200 0.083 0.000 0.993 53 S CB 0.187 63.444 63.200 0.095 0.000 0.808 53 S HN 0.449 8.799 8.310 0.067 0.000 0.478 54 E N 0.775 121.013 120.200 0.063 0.000 2.107 54 E HA -0.244 4.140 4.350 0.056 0.000 0.191 54 E C 1.759 178.392 176.600 0.054 0.000 0.982 54 E CA 3.188 59.621 56.400 0.055 0.000 0.809 54 E CB -0.020 29.707 29.700 0.045 0.000 0.756 54 E HN 0.109 8.876 8.360 0.059 -0.371 0.459 55 T N 2.825 117.413 114.554 0.055 0.000 2.788 55 T HA -0.276 4.361 4.350 0.047 -0.259 0.268 55 T C 2.029 176.769 174.700 0.065 0.000 1.044 55 T CA 3.738 65.872 62.100 0.056 0.000 1.139 55 T CB -0.176 68.729 68.868 0.061 0.000 0.867 55 T HN -0.448 7.739 8.240 0.056 0.086 0.454 56 L N 2.311 123.576 121.223 0.070 0.000 2.017 56 L HA -0.332 4.049 4.340 0.069 0.000 0.208 56 L C 0.981 177.895 176.870 0.073 0.000 1.073 56 L CA 3.562 58.444 54.840 0.070 0.000 0.745 56 L CB -0.360 41.740 42.059 0.068 0.000 0.894 56 L HN -0.138 8.042 8.230 0.071 0.093 0.432 57 I N -1.623 118.989 120.570 0.070 0.000 2.163 57 I HA -0.582 3.630 4.170 0.069 0.000 0.243 57 I C 2.329 178.484 176.117 0.062 0.000 1.085 57 I CA 2.873 64.212 61.300 0.066 0.000 1.347 57 I CB -1.567 36.468 38.000 0.058 0.000 1.044 57 I HN -0.411 7.762 8.210 0.070 0.079 0.408 58 Q N -1.175 118.659 119.800 0.057 0.000 2.112 58 Q HA -0.394 3.973 4.340 0.045 0.000 0.206 58 Q C 2.967 179.007 176.000 0.066 0.000 0.987 58 Q CA 3.415 59.249 55.803 0.051 0.000 0.858 58 Q CB -0.252 28.509 28.738 0.039 0.000 0.905 58 Q HN 0.313 8.616 8.270 0.055 0.000 0.420 59 T N 2.698 117.301 114.554 0.082 0.000 2.770 59 T HA -0.291 4.129 4.350 0.117 0.000 0.263 59 T C 2.007 176.805 174.700 0.163 0.000 1.039 59 T CA 4.481 66.655 62.100 0.123 0.000 1.142 59 T CB -0.035 68.905 68.868 0.120 0.000 0.868 59 T HN -0.531 7.653 8.240 0.075 0.101 0.435 60 I N 1.690 122.328 120.570 0.112 0.000 2.286 60 I HA -0.557 3.666 4.170 0.088 0.000 0.248 60 I C 1.503 177.673 176.117 0.089 0.000 1.115 60 I CA 4.474 65.829 61.300 0.090 0.000 1.392 60 I CB -0.284 37.756 38.000 0.066 0.000 1.065 60 I HN 0.363 8.629 8.210 0.093 0.000 0.418 61 E N -0.342 119.910 120.200 0.086 0.000 2.110 61 E HA -0.386 3.999 4.350 0.059 0.000 0.193 61 E C 1.986 178.648 176.600 0.104 0.000 0.988 61 E CA 3.419 59.864 56.400 0.074 0.000 0.804 61 E CB -0.236 29.499 29.700 0.058 0.000 0.745 61 E HN 0.234 8.642 8.360 0.081 0.000 0.458 62 S N -1.596 114.196 115.700 0.153 0.000 2.383 62 S HA -0.190 4.371 4.470 0.152 0.000 0.227 62 S C 2.461 177.288 174.600 0.377 0.000 1.026 62 S CA 2.985 61.323 58.200 0.230 0.000 0.981 62 S CB -0.399 62.914 63.200 0.188 0.000 0.818 62 S HN -0.785 7.506 8.310 0.145 0.107 0.472 63 V N 2.617 122.715 119.914 0.307 0.000 2.392 63 V HA -0.455 3.545 4.120 -0.200 0.000 0.249 63 V C 1.745 177.843 176.094 0.006 0.000 1.059 63 V CA 4.038 66.347 62.300 0.016 0.000 1.051 63 V CB -0.228 31.545 31.823 -0.084 0.000 0.658 63 V HN -0.362 7.914 8.190 0.280 0.083 0.455 64 R N -4.907 115.619 120.500 0.044 0.000 2.307 64 R HA -0.158 4.183 4.340 0.001 0.000 0.199 64 R C 0.394 176.718 176.300 0.039 0.000 1.000 64 R CA 1.920 58.035 56.100 0.025 0.000 1.023 64 R CB -0.461 29.854 30.300 0.024 0.000 0.908 64 R HN -0.580 7.624 8.270 0.070 0.108 0.473 65 N N -2.069 116.675 118.700 0.073 0.000 2.336 65 N HA 0.027 4.796 4.740 0.049 0.000 0.189 65 N C -0.713 174.843 175.510 0.076 0.000 1.113 65 N CA 0.578 53.671 53.050 0.072 0.000 0.858 65 N CB 1.177 39.713 38.487 0.082 0.000 0.970 65 N HN -0.466 7.771 8.380 0.108 0.208 0.471 66 V N 0.898 120.855 119.914 0.071 0.000 2.546 66 V HA -0.076 4.093 4.120 0.081 0.000 0.284 66 V C -0.525 175.586 176.094 0.027 0.000 1.050 66 V CA 0.114 62.449 62.300 0.059 0.000 0.981 66 V CB 0.947 32.788 31.823 0.031 0.000 0.990 66 V HN -0.892 7.263 8.190 0.056 0.069 0.474 67 E N 7.422 127.639 120.200 0.029 0.000 2.265 67 E HA -0.269 4.089 4.350 0.012 0.000 0.272 67 E C -0.279 176.324 176.600 0.006 0.000 1.067 67 E CA 0.871 57.281 56.400 0.016 0.000 0.900 67 E CB -0.013 29.697 29.700 0.017 0.000 1.017 67 E HN 0.469 8.853 8.360 0.040 0.000 0.431 68 G N 3.422 112.221 108.800 -0.001 0.000 3.211 68 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.202 68 G HA3 -0.200 3.753 3.960 -0.011 0.000 0.202 68 G C -1.425 173.466 174.900 -0.015 0.000 1.035 68 G CA -0.347 44.748 45.100 -0.008 0.000 0.846 68 G HN -0.187 8.103 8.290 -0.000 0.000 0.464 69 V N 3.238 123.141 119.914 -0.018 0.000 2.530 69 V HA -0.223 3.880 4.120 -0.029 0.000 0.282 69 V C -0.738 175.346 176.094 -0.016 0.000 1.048 69 V CA 1.549 63.835 62.300 -0.024 0.000 0.997 69 V CB 0.253 32.057 31.823 -0.032 0.000 0.987 69 V HN -0.773 7.345 8.190 -0.014 0.063 0.477 70 L N 7.509 128.721 121.223 -0.017 0.000 2.262 70 L HA 0.213 4.547 4.340 -0.011 0.000 0.197 70 L C 0.000 176.861 176.870 -0.015 0.000 1.073 70 L CA 0.840 55.672 54.840 -0.014 0.000 0.800 70 L CB 0.895 42.946 42.059 -0.014 0.000 0.987 70 L HN 0.776 8.883 8.230 -0.021 0.111 0.470 71 A N -2.259 120.550 122.820 -0.019 0.000 2.427 71 A HA 0.327 4.635 4.320 -0.019 0.000 0.298 71 A C -2.617 174.953 177.584 -0.024 0.000 1.036 71 A CA -0.421 51.603 52.037 -0.021 0.000 0.701 71 A CB 2.857 21.843 19.000 -0.023 0.000 1.250 71 A HN -0.236 7.902 8.150 -0.021 0.000 0.412 72 V N 3.442 123.342 119.914 -0.023 0.000 2.328 72 V HA 0.328 4.570 4.120 -0.026 -0.137 0.278 72 V C -0.393 175.687 176.094 -0.024 0.000 1.021 72 V CA -1.049 61.237 62.300 -0.023 0.000 0.838 72 V CB 0.635 32.447 31.823 -0.018 0.000 0.999 72 V HN 0.361 8.538 8.190 -0.021 0.000 0.447 73 S N 9.038 124.724 115.700 -0.023 0.000 2.399 73 S HA 0.198 4.638 4.470 -0.049 0.000 0.301 73 S C -1.555 173.045 174.600 -0.000 0.000 1.093 73 S CA -0.597 57.586 58.200 -0.028 0.000 1.077 73 S CB 0.129 63.312 63.200 -0.028 0.000 0.980 73 S HN 0.816 9.013 8.310 -0.022 0.100 0.494 74 L N 8.001 129.231 121.223 0.011 0.000 2.361 74 L HA -0.064 4.312 4.340 0.059 0.000 0.278 74 L C 0.251 177.203 176.870 0.136 0.000 1.113 74 L CA 0.177 55.058 54.840 0.068 0.000 0.849 74 L CB 0.633 42.740 42.059 0.081 0.000 1.155 74 L HN 0.681 8.899 8.230 -0.020 0.000 0.452 75 V N 6.230 126.225 119.914 0.135 0.000 2.759 75 V HA -0.251 3.968 4.120 0.164 0.000 0.256 75 V C -0.502 175.731 176.094 0.232 0.000 1.080 75 V CA 2.036 64.432 62.300 0.160 0.000 1.101 75 V CB 0.177 32.056 31.823 0.094 0.000 0.698 75 V HN 0.224 8.473 8.190 0.099 0.000 0.477 76 Y N 0.456 120.802 120.300 0.076 0.000 2.447 76 Y HA 0.042 4.563 4.550 -0.049 0.000 0.325 76 Y C -2.425 173.516 175.900 0.068 0.000 0.976 76 Y CA -1.314 56.796 58.100 0.016 0.000 1.280 76 Y CB 0.612 39.065 38.460 -0.012 0.000 1.104 76 Y HN -0.447 7.946 8.280 0.262 0.044 0.486 77 H N 2.549 121.414 119.070 -0.342 0.000 2.768 77 H HA 0.430 4.839 4.556 -0.246 0.000 0.371 77 H C -1.293 173.814 175.328 -0.368 0.000 1.151 77 H CA -1.471 54.406 56.048 -0.284 0.000 1.165 77 H CB 1.804 31.491 29.762 -0.124 0.000 1.722 77 H HN 0.208 8.097 8.280 -0.651 0.000 0.543 78 Q N 1.877 121.555 119.800 -0.204 0.000 2.576 78 Q HA 0.240 4.420 4.340 -0.267 0.000 0.249 78 Q C -0.966 175.015 176.000 -0.032 0.000 1.041 78 Q CA -1.176 54.518 55.803 -0.182 0.000 0.928 78 Q CB 0.930 29.575 28.738 -0.156 0.000 1.302 78 Q HN 0.361 8.576 8.270 -0.091 0.000 0.504 79 Q N -0.982 118.799 119.800 -0.031 0.000 2.414 79 Q HA -0.024 4.330 4.340 0.023 0.000 0.206 79 Q C -1.081 174.919 176.000 0.001 0.000 1.058 79 Q CA -0.521 55.282 55.803 0.001 0.000 1.025 79 Q CB 0.616 29.351 28.738 -0.006 0.000 1.196 79 Q HN 0.127 8.362 8.270 -0.058 0.000 0.586 80 E N -1.553 118.650 120.200 0.006 0.000 2.374 80 E HA -0.075 4.280 4.350 0.007 0.000 0.260 80 E C -0.077 176.527 176.600 0.007 0.000 1.101 80 E CA -0.361 56.043 56.400 0.007 0.000 0.907 80 E CB 0.282 29.986 29.700 0.006 0.000 1.014 80 E HN 0.031 8.395 8.360 0.007 0.000 0.427 81 E N 0.521 120.727 120.200 0.010 0.000 2.085 81 E HA -0.297 4.060 4.350 0.013 0.000 0.194 81 E C 1.504 178.112 176.600 0.013 0.000 0.994 81 E CA 2.477 58.885 56.400 0.014 0.000 0.801 81 E CB -0.174 29.537 29.700 0.019 0.000 0.743 81 E HN 0.366 8.733 8.360 0.012 0.000 0.453 82 Q N -2.703 117.104 119.800 0.012 0.000 2.306 82 Q HA -0.405 4.068 4.340 0.010 -0.128 0.179 82 Q C -0.237 175.771 176.000 0.014 0.000 2.892 82 Q CA 1.258 57.068 55.803 0.011 0.000 0.250 82 Q CB -0.395 28.349 28.738 0.009 0.000 0.245 82 Q HN 0.391 8.665 8.270 0.012 0.003 0.415 83 G N 0.151 108.962 108.800 0.017 0.000 3.055 83 G HA2 -0.247 3.728 3.960 0.026 0.000 0.685 83 G HA3 -0.247 3.724 3.960 0.019 0.000 0.685 83 G C -2.278 172.635 174.900 0.022 0.000 1.212 83 G CA -0.637 44.476 45.100 0.021 0.000 0.822 83 G HN -0.291 7.904 8.290 0.017 0.105 0.610 84 E N 1.476 121.693 120.200 0.029 0.000 2.167 84 E HA 0.159 4.522 4.350 0.021 0.000 0.284 84 E C -0.136 176.481 176.600 0.028 0.000 1.016 84 E CA -1.040 55.377 56.400 0.028 0.000 0.817 84 E CB 0.400 30.121 29.700 0.035 0.000 1.080 84 E HN 0.097 8.478 8.360 0.036 0.000 0.397 85 E N 5.020 125.232 120.200 0.021 0.000 2.274 85 E HA -0.056 4.305 4.350 0.018 0.000 0.194 85 E C -0.112 176.501 176.600 0.020 0.000 0.996 85 E CA 1.023 57.434 56.400 0.018 0.000 0.840 85 E CB 0.451 30.159 29.700 0.013 0.000 0.772 85 E HN 0.586 8.957 8.360 0.018 0.000 0.491 86 T N 0.677 115.246 114.554 0.024 0.000 3.066 86 T HA 0.224 4.590 4.350 0.027 0.000 0.318 86 T C -2.536 172.187 174.700 0.038 0.000 0.979 86 T CA -1.853 60.263 62.100 0.027 0.000 1.025 86 T CB 1.644 70.523 68.868 0.019 0.000 1.002 86 T HN -0.675 7.705 8.240 0.024 -0.126 0.453 87 P HA 0.138 4.616 4.420 0.096 0.000 0.272 87 P C -1.028 176.315 177.300 0.072 0.000 1.240 87 P CA -0.221 62.939 63.100 0.099 0.000 0.791 87 P CB 0.543 32.341 31.700 0.163 0.000 0.978 88 R N -0.348 120.178 120.500 0.044 0.000 2.603 88 R HA 0.186 4.525 4.340 -0.001 0.000 0.225 88 R C -0.240 176.042 176.300 -0.030 0.000 1.300 88 R CA -1.052 55.036 56.100 -0.020 0.000 1.075 88 R CB 0.741 30.997 30.300 -0.073 0.000 1.663 88 R HN 0.142 8.439 8.270 0.046 0.000 0.546 89 S N 0.602 116.239 115.700 -0.105 0.000 2.505 89 S HA 0.011 4.417 4.470 -0.108 0.000 0.276 89 S C -0.828 173.534 174.600 -0.398 0.000 1.274 89 S CA 0.421 58.503 58.200 -0.198 0.000 1.053 89 S CB 0.049 63.136 63.200 -0.188 0.000 0.919 89 S HN 0.082 8.340 8.310 -0.087 0.000 0.490 90 H N 2.861 121.709 119.070 -0.369 0.000 2.472 90 H HA 0.232 4.583 4.556 -0.341 0.000 0.338 90 H C -0.963 174.038 175.328 -0.545 0.000 1.133 90 H CA -0.380 55.457 56.048 -0.351 0.000 1.216 90 H CB 2.131 31.889 29.762 -0.008 0.000 1.497 90 H HN 0.396 8.652 8.280 -0.039 0.000 0.500 91 H N 1.620 120.605 119.070 -0.143 0.000 2.587 91 H HA 0.160 4.743 4.556 0.045 0.000 0.245 91 H C -1.010 174.329 175.328 0.018 0.000 1.238 91 H CA -0.541 55.487 56.048 -0.034 0.000 0.963 91 H CB 0.387 30.130 29.762 -0.031 0.000 1.904 91 H HN 0.183 8.210 8.280 -0.423 0.000 0.584 92 H N 2.036 121.277 119.070 0.284 0.000 2.908 92 H HA 0.120 4.794 4.556 0.197 0.000 0.269 92 H C -0.183 175.328 175.328 0.305 0.000 1.303 92 H CA -0.456 55.735 56.048 0.238 0.000 1.341 92 H CB -1.499 28.372 29.762 0.182 0.000 1.519 92 H HN -0.030 8.257 8.280 0.108 0.058 0.505 93 H N -0.022 119.191 119.070 0.239 0.000 2.466 93 H HA 0.348 5.078 4.556 0.289 0.000 0.338 93 H C -0.361 175.115 175.328 0.245 0.000 1.091 93 H CA -1.268 54.924 56.048 0.240 0.000 1.207 93 H CB 1.189 31.047 29.762 0.159 0.000 1.466 93 H HN -0.030 8.407 8.280 0.261 0.000 0.493 94 H N 2.398 121.552 119.070 0.141 0.000 2.512 94 H HA -0.171 4.394 4.556 0.014 0.000 0.279 94 H C 0.060 175.472 175.328 0.141 0.000 0.999 94 H CA 0.913 57.011 56.048 0.084 0.000 1.283 94 H CB 0.875 30.692 29.762 0.092 0.000 1.421 94 H HN 0.714 9.319 8.280 0.541 0.000 0.554 95 H N 0.000 119.217 119.070 0.244 0.000 2.539 95 H HA 0.000 4.648 4.556 0.153 0.000 0.296 95 H CA 0.000 56.172 56.048 0.207 0.000 1.023 95 H CB 0.000 29.847 29.762 0.142 0.000 1.292 95 H HN 0.000 8.519 8.280 0.445 0.028 0.496