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 2jml_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMTLRIRT IARMTGIREA TLRAWERRYG FPRPLRSEGN NYRVYSREEV DATA SEQUENCE EAVRRVARLI QEEGLSVSEA IAQVKTEPPR E 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 -2 G C 0.000 174.909 174.900 0.015 0.000 0.946 -2 G CA 0.000 45.105 45.100 0.008 0.000 0.502 -1 S N 1.046 116.760 115.700 0.023 0.000 2.683 -1 S HA -0.046 4.459 4.470 0.058 0.000 0.276 -1 S C -1.685 172.943 174.600 0.046 0.000 0.886 -1 S CA 0.218 58.443 58.200 0.042 0.000 1.071 -1 S CB 0.821 64.037 63.200 0.027 0.000 1.346 -1 S HN -0.054 8.267 8.310 0.019 0.000 0.453 0 H N 1.121 120.196 119.070 0.009 0.000 2.482 0 H HA 0.132 4.693 4.556 0.009 0.000 0.344 0 H C 0.094 175.428 175.328 0.011 0.000 1.151 0 H CA -0.319 55.736 56.048 0.010 0.000 1.300 0 H CB 0.842 30.612 29.762 0.014 0.000 1.494 0 H HN 0.133 8.509 8.280 0.159 0.000 0.542 1 M N 3.288 122.407 119.600 -0.802 0.000 2.327 1 M HA -0.044 4.303 4.480 -0.221 0.000 0.353 1 M C 0.147 176.391 176.300 -0.092 0.000 1.539 1 M CA 0.680 55.749 55.300 -0.386 0.000 1.039 1 M CB 0.061 32.422 32.600 -0.397 0.000 1.967 1 M HN 0.180 7.494 8.290 -1.625 0.000 0.459 2 T N 2.671 117.214 114.554 -0.018 0.000 2.799 2 T HA 0.394 4.963 4.350 0.105 -0.157 0.286 2 T C -0.862 173.861 174.700 0.038 0.000 0.973 2 T CA -0.909 61.218 62.100 0.046 0.000 1.035 2 T CB 0.860 69.742 68.868 0.023 0.000 0.932 2 T HN 0.072 8.284 8.240 -0.047 0.000 0.469 3 L N 3.207 124.482 121.223 0.086 0.000 2.211 3 L HA 0.396 4.762 4.340 0.043 0.000 0.259 3 L C -1.466 175.493 176.870 0.150 0.000 1.031 3 L CA -1.969 52.922 54.840 0.085 0.000 0.877 3 L CB 3.704 45.810 42.059 0.080 0.000 1.457 3 L HN 0.783 9.093 8.230 0.132 0.000 0.466 4 R N -2.607 117.983 120.500 0.149 0.000 2.782 4 R HA 0.620 5.357 4.340 0.298 -0.218 0.258 4 R C 1.658 178.119 176.300 0.268 0.000 1.055 4 R CA -1.491 54.747 56.100 0.230 0.000 1.065 4 R CB 1.603 31.991 30.300 0.147 0.000 1.172 4 R HN -0.350 7.979 8.270 0.097 0.000 0.510 5 I N 2.026 122.798 120.570 0.336 0.000 2.399 5 I HA -0.447 3.730 4.170 0.013 0.000 0.254 5 I C 0.735 176.900 176.117 0.080 0.000 1.146 5 I CA 2.761 64.151 61.300 0.150 0.000 1.412 5 I CB 0.092 38.196 38.000 0.174 0.000 1.076 5 I HN 0.381 8.859 8.210 0.447 0.000 0.432 6 R N -1.778 118.786 120.500 0.107 0.000 2.103 6 R HA -0.367 4.008 4.340 0.058 0.000 0.242 6 R C 1.960 178.286 176.300 0.043 0.000 1.142 6 R CA 4.060 60.203 56.100 0.072 0.000 0.960 6 R CB -0.721 29.631 30.300 0.088 0.000 0.858 6 R HN 0.419 8.759 8.270 0.155 0.024 0.439 7 T N 1.281 115.864 114.554 0.048 0.000 2.812 7 T HA -0.254 4.111 4.350 0.025 0.000 0.264 7 T C 1.886 176.597 174.700 0.018 0.000 1.042 7 T CA 4.612 66.732 62.100 0.033 0.000 1.140 7 T CB -0.268 68.626 68.868 0.045 0.000 0.870 7 T HN -0.203 7.958 8.240 0.073 0.123 0.445 8 I N 0.408 120.981 120.570 0.005 0.000 2.226 8 I HA -0.468 3.688 4.170 -0.022 0.000 0.245 8 I C 2.010 178.109 176.117 -0.030 0.000 1.100 8 I CA 3.436 64.716 61.300 -0.033 0.000 1.374 8 I CB -0.516 37.416 38.000 -0.113 0.000 1.057 8 I HN -0.632 7.519 8.210 0.024 0.073 0.413 9 A N 0.077 122.880 122.820 -0.029 0.000 1.902 9 A HA -0.341 3.949 4.320 -0.051 0.000 0.217 9 A C 1.118 178.692 177.584 -0.017 0.000 1.181 9 A CA 3.204 55.222 52.037 -0.032 0.000 0.623 9 A CB -0.616 18.369 19.000 -0.025 0.000 0.818 9 A HN 0.668 8.694 8.150 -0.019 0.112 0.443 10 R N -3.106 117.392 120.500 -0.004 0.000 2.185 10 R HA -0.399 3.941 4.340 -0.000 0.000 0.247 10 R C 1.925 178.225 176.300 -0.001 0.000 1.159 10 R CA 2.700 58.800 56.100 0.001 0.000 0.988 10 R CB -0.650 29.654 30.300 0.007 0.000 0.871 10 R HN -0.505 7.767 8.270 0.002 0.000 0.458 11 M N -3.483 116.116 119.600 -0.001 0.000 2.108 11 M HA -0.268 4.215 4.480 0.005 0.000 0.257 11 M C 1.405 177.705 176.300 -0.001 0.000 1.071 11 M CA 2.511 57.812 55.300 0.001 0.000 1.093 11 M CB 0.162 32.764 32.600 0.003 0.000 1.345 11 M HN -0.555 7.682 8.290 -0.003 0.051 0.403 12 T N -11.197 103.353 114.554 -0.008 0.000 3.259 12 T HA 0.243 4.590 4.350 -0.006 0.000 0.287 12 T C 1.125 175.815 174.700 -0.016 0.000 0.874 12 T CA -0.027 62.067 62.100 -0.010 0.000 0.878 12 T CB 2.939 71.802 68.868 -0.009 0.000 1.223 12 T HN -0.202 8.012 8.240 -0.012 0.018 0.630 13 G N 3.364 112.152 108.800 -0.021 0.000 3.163 13 G HA2 -0.505 3.441 3.960 -0.024 0.000 0.227 13 G HA3 -0.505 3.443 3.960 -0.020 0.000 0.227 13 G C 0.662 175.538 174.900 -0.041 0.000 1.300 13 G CA 1.988 47.073 45.100 -0.026 0.000 0.867 13 G HN 0.775 8.950 8.290 -0.020 0.103 0.533 14 I N 2.985 123.531 120.570 -0.040 0.000 2.399 14 I HA -0.337 3.804 4.170 -0.049 0.000 0.254 14 I C 1.009 177.076 176.117 -0.085 0.000 1.146 14 I CA 2.647 63.916 61.300 -0.051 0.000 1.412 14 I CB -0.924 37.054 38.000 -0.037 0.000 1.076 14 I HN -0.209 7.902 8.210 -0.029 0.081 0.432 15 R N -0.426 120.016 120.500 -0.097 0.000 2.152 15 R HA -0.347 3.872 4.340 -0.202 0.000 0.232 15 R C 1.850 178.024 176.300 -0.210 0.000 1.117 15 R CA 3.187 59.189 56.100 -0.164 0.000 0.981 15 R CB -0.592 29.633 30.300 -0.125 0.000 0.870 15 R HN -0.219 7.957 8.270 -0.069 0.052 0.451 16 E N -0.284 119.834 120.200 -0.137 0.000 2.110 16 E HA -0.374 3.899 4.350 -0.129 0.000 0.193 16 E C 1.560 178.075 176.600 -0.141 0.000 0.988 16 E CA 3.144 59.473 56.400 -0.120 0.000 0.804 16 E CB -0.158 29.504 29.700 -0.063 0.000 0.745 16 E HN 0.217 8.371 8.360 -0.098 0.146 0.458 17 A N -2.337 120.401 122.820 -0.137 0.000 1.978 17 A HA -0.205 4.056 4.320 -0.100 0.000 0.220 17 A C 2.420 179.878 177.584 -0.211 0.000 1.170 17 A CA 3.103 55.059 52.037 -0.134 0.000 0.636 17 A CB -0.883 18.056 19.000 -0.102 0.000 0.810 17 A HN -0.222 7.843 8.150 -0.121 0.012 0.448 18 T N 1.512 115.855 114.554 -0.351 0.000 2.894 18 T HA -0.133 3.906 4.350 -0.518 0.000 0.258 18 T C 1.859 175.960 174.700 -0.998 0.000 1.043 18 T CA 3.820 65.519 62.100 -0.668 0.000 1.141 18 T CB 0.078 68.514 68.868 -0.718 0.000 0.873 18 T HN -0.489 7.406 8.240 -0.319 0.154 0.449 19 L N 2.185 122.984 121.223 -0.707 0.000 1.989 19 L HA -0.405 3.779 4.340 -0.259 0.000 0.211 19 L C 2.361 179.187 176.870 -0.073 0.000 1.071 19 L CA 3.850 58.487 54.840 -0.338 0.000 0.749 19 L CB -0.584 41.360 42.059 -0.192 0.000 0.890 19 L HN 0.703 8.486 8.230 -0.558 0.112 0.431 20 R N -3.702 116.745 120.500 -0.088 0.000 2.096 20 R HA -0.391 3.972 4.340 0.037 0.000 0.235 20 R C 2.455 178.759 176.300 0.007 0.000 1.127 20 R CA 1.940 58.032 56.100 -0.013 0.000 0.968 20 R CB -0.884 29.398 30.300 -0.030 0.000 0.861 20 R HN 0.289 8.472 8.270 -0.144 0.000 0.440 21 A N -0.023 122.767 122.820 -0.050 0.000 1.851 21 A HA -0.209 4.119 4.320 0.014 0.000 0.216 21 A C 2.427 180.109 177.584 0.164 0.000 1.195 21 A CA 2.819 54.860 52.037 0.006 0.000 0.622 21 A CB -0.854 18.114 19.000 -0.053 0.000 0.831 21 A HN -0.607 7.386 8.150 -0.143 0.071 0.444 22 W N -2.422 118.957 121.300 0.131 0.000 2.325 22 W HA -0.332 4.494 4.660 0.277 0.000 0.299 22 W C 2.388 179.000 176.519 0.154 0.000 1.215 22 W CA 0.900 58.381 57.345 0.227 0.000 1.244 22 W CB -1.093 28.566 29.460 0.332 0.000 1.140 22 W HN 0.467 8.552 8.180 0.025 0.110 0.523 23 E N -0.692 119.712 120.200 0.340 0.000 2.114 23 E HA -0.460 4.036 4.350 0.243 0.000 0.199 23 E C 2.637 179.322 176.600 0.141 0.000 1.008 23 E CA 3.644 60.175 56.400 0.217 0.000 0.810 23 E CB -0.436 29.361 29.700 0.161 0.000 0.739 23 E HN -0.404 8.138 8.360 0.317 0.009 0.456 24 R N -3.468 117.091 120.500 0.098 0.000 2.265 24 R HA 0.009 4.369 4.340 0.034 0.000 0.194 24 R C 1.882 178.163 176.300 -0.031 0.000 0.931 24 R CA 0.848 56.968 56.100 0.034 0.000 1.032 24 R CB 0.471 30.781 30.300 0.017 0.000 0.980 24 R HN -0.507 7.823 8.270 0.112 0.007 0.497 25 R N -2.359 118.107 120.500 -0.056 0.000 2.140 25 R HA -0.101 4.031 4.340 -0.347 0.000 0.213 25 R C 0.655 176.449 176.300 -0.844 0.000 1.059 25 R CA 2.626 58.499 56.100 -0.378 0.000 1.000 25 R CB 1.383 31.534 30.300 -0.248 0.000 0.910 25 R HN -0.015 8.104 8.270 0.073 0.195 0.455 26 Y N -6.860 113.519 120.300 0.132 0.000 2.528 26 Y HA 0.057 4.631 4.550 0.041 0.000 0.279 26 Y C -0.239 175.712 175.900 0.085 0.000 1.133 26 Y CA 0.105 58.243 58.100 0.065 0.000 1.047 26 Y CB 1.818 40.264 38.460 -0.023 0.000 1.353 26 Y HN -0.186 8.035 8.280 0.082 0.108 0.551 27 G N -2.857 106.112 108.800 0.283 0.000 2.179 27 G HA2 -0.344 3.746 3.960 0.218 0.000 0.220 27 G HA3 -0.344 3.728 3.960 0.188 0.000 0.220 27 G C -1.985 173.085 174.900 0.283 0.000 0.990 27 G CA -0.064 45.179 45.100 0.240 0.000 0.646 27 G HN 0.236 8.606 8.290 0.326 0.116 0.517 28 F N 2.422 122.426 119.950 0.090 0.000 2.396 28 F HA 0.371 4.981 4.527 0.015 -0.075 0.343 28 F C -2.518 173.327 175.800 0.074 0.000 1.104 28 F CA -3.864 54.114 58.000 -0.036 0.000 1.161 28 F CB 1.737 40.552 39.000 -0.308 0.000 1.146 28 F HN -0.664 7.877 8.300 0.402 0.000 0.522 29 P HA -0.063 3.878 4.420 -0.799 0.000 0.271 29 P C -1.116 176.254 177.300 0.118 0.000 1.216 29 P CA -0.521 62.233 63.100 -0.577 0.000 0.776 29 P CB 0.618 31.811 31.700 -0.845 0.000 0.881 30 R N 2.264 122.884 120.500 0.200 0.000 2.296 30 R HA 0.214 4.847 4.340 0.220 -0.161 0.323 30 R C -0.884 175.566 176.300 0.250 0.000 1.067 30 R CA -1.474 54.764 56.100 0.230 0.000 0.946 30 R CB -0.085 30.305 30.300 0.150 0.000 0.991 30 R HN 0.195 8.526 8.270 0.103 0.000 0.448 31 P HA 0.030 4.066 4.420 -0.846 -0.123 0.271 31 P C -0.784 176.406 177.300 -0.182 0.000 1.233 31 P CA -0.730 62.217 63.100 -0.256 0.000 0.764 31 P CB 0.352 31.958 31.700 -0.157 0.000 0.825 32 L N 4.240 125.309 121.223 -0.256 0.000 2.456 32 L HA -0.051 4.254 4.340 -0.057 0.000 0.272 32 L C 0.726 177.539 176.870 -0.097 0.000 1.189 32 L CA 0.449 55.217 54.840 -0.119 0.000 0.846 32 L CB 0.755 42.758 42.059 -0.093 0.000 1.111 32 L HN 0.405 8.346 8.230 -0.481 0.000 0.475 33 R N 3.989 124.460 120.500 -0.049 0.000 3.247 33 R HA -0.083 4.235 4.340 -0.038 0.000 0.212 33 R C -0.961 175.321 176.300 -0.031 0.000 1.604 33 R CA 0.397 56.477 56.100 -0.033 0.000 1.279 33 R CB -1.823 28.468 30.300 -0.015 0.000 1.277 33 R HN 0.403 8.654 8.270 -0.033 0.000 0.669 34 S N 1.690 117.366 115.700 -0.039 0.000 2.819 34 S HA 0.237 4.695 4.470 -0.021 0.000 0.299 34 S C -0.940 173.647 174.600 -0.021 0.000 1.192 34 S CA -1.088 57.094 58.200 -0.030 0.000 0.847 34 S CB 1.876 65.053 63.200 -0.038 0.000 1.224 34 S HN -0.103 8.140 8.310 -0.054 0.035 0.537 35 E N 0.099 120.292 120.200 -0.011 0.000 2.435 35 E HA 0.037 4.392 4.350 0.008 0.000 0.254 35 E C -0.260 176.355 176.600 0.025 0.000 1.289 35 E CA 0.297 56.701 56.400 0.007 0.000 0.983 35 E CB 0.736 30.442 29.700 0.010 0.000 1.010 35 E HN 0.204 8.556 8.360 -0.013 0.000 0.509 36 G N 0.490 109.332 108.800 0.069 0.000 3.421 36 G HA2 -0.195 3.925 3.960 0.267 0.000 0.686 36 G HA3 -0.195 3.949 3.960 0.166 -0.084 0.686 36 G C -1.087 173.860 174.900 0.078 0.000 1.056 36 G CA -0.533 44.660 45.100 0.155 0.000 0.891 36 G HN 0.196 8.524 8.290 0.064 0.000 0.514 37 N N 2.481 121.207 118.700 0.044 0.000 2.523 37 N HA -0.073 4.647 4.740 -0.033 0.000 0.209 37 N C 0.718 176.128 175.510 -0.167 0.000 1.039 37 N CA 0.763 53.781 53.050 -0.054 0.000 1.002 37 N CB 0.693 39.151 38.487 -0.048 0.000 1.270 37 N HN 0.273 8.716 8.380 0.106 0.000 0.481 38 N N -1.712 116.746 118.700 -0.403 0.000 2.289 38 N HA -0.180 4.356 4.740 -0.340 0.000 0.184 38 N C -0.687 174.469 175.510 -0.590 0.000 1.016 38 N CA 1.330 54.017 53.050 -0.605 0.000 0.872 38 N CB 0.417 38.356 38.487 -0.913 0.000 0.973 38 N HN 0.260 8.396 8.380 -0.408 0.000 0.433 39 Y N -4.294 116.012 120.300 0.010 0.000 2.485 39 Y HA 0.266 4.840 4.550 0.040 0.000 0.345 39 Y C -1.287 174.606 175.900 -0.012 0.000 0.998 39 Y CA -2.270 55.840 58.100 0.017 0.000 1.059 39 Y CB 1.411 39.880 38.460 0.015 0.000 1.234 39 Y HN -0.728 7.243 8.280 -0.427 0.053 0.461 40 R N -1.765 118.809 120.500 0.123 0.000 2.832 40 R HA 0.211 4.504 4.340 -0.080 0.000 0.271 40 R C -1.079 175.088 176.300 -0.222 0.000 0.996 40 R CA -1.201 54.844 56.100 -0.090 0.000 0.977 40 R CB 2.595 32.787 30.300 -0.180 0.000 1.168 40 R HN 0.168 8.557 8.270 0.199 0.000 0.482 41 V N -3.551 116.132 119.914 -0.385 0.000 2.612 41 V HA 0.835 5.048 4.120 -0.132 -0.173 0.301 41 V C -1.094 174.630 176.094 -0.616 0.000 1.046 41 V CA -1.529 60.582 62.300 -0.314 0.000 0.946 41 V CB 1.424 33.161 31.823 -0.144 0.000 1.003 41 V HN 0.418 8.391 8.190 -0.361 0.000 0.459 42 Y N 2.473 122.786 120.300 0.022 0.000 2.571 42 Y HA 0.345 4.899 4.550 0.006 0.000 0.341 42 Y C -1.131 174.786 175.900 0.030 0.000 1.076 42 Y CA -0.902 57.206 58.100 0.012 0.000 1.029 42 Y CB 4.516 42.975 38.460 -0.002 0.000 1.308 42 Y HN 0.964 9.291 8.280 0.078 0.000 0.461 43 S N -0.131 115.697 115.700 0.214 0.000 2.722 43 S HA 0.543 5.133 4.470 0.199 0.000 0.292 43 S C 0.602 175.276 174.600 0.122 0.000 1.135 43 S CA -1.637 56.663 58.200 0.167 0.000 1.003 43 S CB 2.113 65.389 63.200 0.127 0.000 1.067 43 S HN 0.905 9.819 8.310 0.231 -0.465 0.546 44 R N 2.424 122.982 120.500 0.097 0.000 2.120 44 R HA -0.396 3.960 4.340 0.027 0.000 0.234 44 R C 1.831 178.108 176.300 -0.039 0.000 1.123 44 R CA 3.850 59.940 56.100 -0.018 0.000 0.975 44 R CB -0.253 29.906 30.300 -0.236 0.000 0.866 44 R HN 0.896 9.280 8.270 0.190 0.000 0.446 45 E N -3.532 116.651 120.200 -0.028 0.000 2.077 45 E HA -0.321 4.016 4.350 -0.022 0.000 0.193 45 E C 2.227 178.834 176.600 0.011 0.000 0.989 45 E CA 3.026 59.421 56.400 -0.009 0.000 0.800 45 E CB -1.132 28.570 29.700 0.003 0.000 0.746 45 E HN 0.615 8.945 8.360 -0.018 0.019 0.452 46 E N 0.314 120.519 120.200 0.007 0.000 2.031 46 E HA -0.256 4.062 4.350 -0.053 0.000 0.193 46 E C 2.353 178.891 176.600 -0.104 0.000 0.994 46 E CA 2.847 59.205 56.400 -0.070 0.000 0.800 46 E CB -0.439 29.198 29.700 -0.104 0.000 0.752 46 E HN -0.728 7.651 8.360 0.032 0.000 0.447 47 V N 0.432 120.308 119.914 -0.064 0.000 2.324 47 V HA -0.613 3.459 4.120 -0.081 0.000 0.250 47 V C 1.657 177.748 176.094 -0.005 0.000 1.060 47 V CA 4.626 66.899 62.300 -0.045 0.000 1.042 47 V CB -0.167 31.650 31.823 -0.010 0.000 0.650 47 V HN -0.226 7.949 8.190 -0.026 0.000 0.450 48 E N -0.008 120.194 120.200 0.003 0.000 2.033 48 E HA -0.537 3.822 4.350 0.014 0.000 0.199 48 E C 1.583 178.214 176.600 0.052 0.000 1.011 48 E CA 3.503 59.913 56.400 0.017 0.000 0.815 48 E CB -0.282 29.419 29.700 0.003 0.000 0.755 48 E HN 0.315 8.561 8.360 -0.009 0.109 0.451 49 A N -0.973 121.898 122.820 0.086 0.000 1.865 49 A HA -0.260 4.126 4.320 0.109 0.000 0.217 49 A C 2.228 179.966 177.584 0.257 0.000 1.191 49 A CA 3.162 55.301 52.037 0.171 0.000 0.623 49 A CB -0.689 18.479 19.000 0.280 0.000 0.826 49 A HN -0.711 7.480 8.150 0.068 0.000 0.444 50 V N -0.378 119.666 119.914 0.216 0.000 2.287 50 V HA -0.528 3.883 4.120 0.484 0.000 0.248 50 V C 2.044 178.270 176.094 0.220 0.000 1.053 50 V CA 4.692 67.128 62.300 0.227 0.000 1.027 50 V CB -0.895 30.893 31.823 -0.058 0.000 0.646 50 V HN 0.494 8.620 8.190 0.071 0.107 0.447 51 R N -1.192 119.375 120.500 0.112 0.000 2.096 51 R HA -0.359 4.031 4.340 0.083 0.000 0.235 51 R C 2.665 179.019 176.300 0.090 0.000 1.127 51 R CA 3.382 59.532 56.100 0.083 0.000 0.968 51 R CB -0.279 30.047 30.300 0.044 0.000 0.861 51 R HN 0.513 8.708 8.270 0.071 0.117 0.440 52 R N -0.690 119.865 120.500 0.092 0.000 2.075 52 R HA -0.287 4.087 4.340 0.057 0.000 0.230 52 R C 2.237 178.599 176.300 0.102 0.000 1.140 52 R CA 3.379 59.525 56.100 0.076 0.000 0.928 52 R CB -0.035 30.297 30.300 0.054 0.000 0.834 52 R HN -0.548 7.768 8.270 0.095 0.012 0.429 53 V N 0.142 120.145 119.914 0.148 0.000 2.278 53 V HA -0.601 3.571 4.120 0.087 0.000 0.251 53 V C 1.838 178.080 176.094 0.247 0.000 1.062 53 V CA 4.314 66.723 62.300 0.182 0.000 1.038 53 V CB -0.216 31.740 31.823 0.222 0.000 0.646 53 V HN 0.397 8.578 8.190 0.165 0.109 0.447 54 A N -2.314 120.676 122.820 0.284 0.000 1.883 54 A HA -0.344 4.084 4.320 0.180 0.000 0.217 54 A C 1.843 179.486 177.584 0.097 0.000 1.186 54 A CA 3.299 55.444 52.037 0.179 0.000 0.624 54 A CB -0.921 18.157 19.000 0.130 0.000 0.822 54 A HN 0.550 8.783 8.150 0.322 0.110 0.444 55 R N -1.327 119.222 120.500 0.081 0.000 2.090 55 R HA -0.184 4.180 4.340 0.040 0.000 0.228 55 R C 2.458 178.787 176.300 0.048 0.000 1.110 55 R CA 2.573 58.704 56.100 0.051 0.000 0.973 55 R CB 0.091 30.415 30.300 0.041 0.000 0.869 55 R HN -0.675 7.565 8.270 0.095 0.087 0.440 56 L N -0.124 121.133 121.223 0.057 0.000 2.079 56 L HA -0.300 4.058 4.340 0.030 0.000 0.210 56 L C 2.144 179.044 176.870 0.050 0.000 1.081 56 L CA 2.721 57.587 54.840 0.044 0.000 0.752 56 L CB -0.790 41.291 42.059 0.037 0.000 0.896 56 L HN 0.320 8.484 8.230 0.071 0.109 0.433 57 I N -2.608 118.007 120.570 0.076 0.000 2.286 57 I HA -0.500 3.790 4.170 0.071 -0.077 0.248 57 I C 1.091 177.234 176.117 0.044 0.000 1.115 57 I CA 3.111 64.455 61.300 0.074 0.000 1.392 57 I CB -0.185 37.879 38.000 0.106 0.000 1.065 57 I HN 0.104 8.269 8.210 0.103 0.107 0.418 58 Q N -2.621 117.200 119.800 0.035 0.000 2.364 58 Q HA -0.212 4.138 4.340 0.017 0.000 0.209 58 Q C 0.675 176.687 176.000 0.019 0.000 0.977 58 Q CA 1.836 57.653 55.803 0.022 0.000 0.885 58 Q CB -0.015 28.734 28.738 0.018 0.000 0.941 58 Q HN -0.376 7.810 8.270 0.043 0.110 0.464 59 E N -2.459 117.754 120.200 0.022 0.000 2.140 59 E HA -0.094 4.264 4.350 0.013 0.000 0.191 59 E C 0.920 177.529 176.600 0.016 0.000 0.973 59 E CA 1.466 57.876 56.400 0.016 0.000 0.829 59 E CB 0.908 30.616 29.700 0.014 0.000 0.781 59 E HN -0.417 7.782 8.360 0.028 0.177 0.466 60 E N -4.660 115.553 120.200 0.021 0.000 2.640 60 E HA 0.140 4.501 4.350 0.017 0.000 0.197 60 E C 0.571 177.189 176.600 0.029 0.000 0.925 60 E CA -0.035 56.377 56.400 0.020 0.000 1.604 60 E CB 2.642 32.351 29.700 0.015 0.000 1.769 60 E HN -0.474 7.902 8.360 0.026 0.000 0.965 61 G N -0.352 108.473 108.800 0.041 0.000 2.383 61 G HA2 -0.378 3.666 3.960 0.069 0.000 0.229 61 G HA3 -0.378 3.611 3.960 0.049 0.000 0.229 61 G C 0.690 175.632 174.900 0.071 0.000 1.089 61 G CA 1.428 46.563 45.100 0.058 0.000 0.640 61 G HN -0.229 8.015 8.290 0.041 0.070 0.510 62 L N 0.941 122.193 121.223 0.048 0.000 2.137 62 L HA -0.282 4.090 4.340 0.052 0.000 0.213 62 L C 1.022 177.904 176.870 0.020 0.000 1.085 62 L CA 2.736 57.599 54.840 0.037 0.000 0.760 62 L CB -0.485 41.585 42.059 0.018 0.000 0.893 62 L HN -0.557 7.604 8.230 0.037 0.092 0.434 63 S N -1.103 114.608 115.700 0.019 0.000 2.462 63 S HA -0.337 4.156 4.470 -0.054 -0.056 0.243 63 S C 1.884 176.490 174.600 0.009 0.000 1.003 63 S CA 3.469 61.666 58.200 -0.004 0.000 0.970 63 S CB -0.815 62.397 63.200 0.020 0.000 0.762 63 S HN 0.023 8.329 8.310 0.029 0.022 0.510 64 V N 2.220 122.209 119.914 0.125 0.000 2.215 64 V HA -0.512 3.881 4.120 0.455 0.000 0.249 64 V C 1.412 177.388 176.094 -0.197 0.000 1.054 64 V CA 4.108 66.547 62.300 0.233 0.000 1.012 64 V CB -0.254 31.825 31.823 0.427 0.000 0.639 64 V HN 0.106 8.213 8.190 0.132 0.162 0.448 65 S N -2.296 113.300 115.700 -0.173 0.000 2.395 65 S HA -0.224 3.705 4.470 -0.902 0.000 0.225 65 S C 2.063 176.458 174.600 -0.340 0.000 1.027 65 S CA 2.660 60.632 58.200 -0.381 0.000 0.965 65 S CB -0.417 62.747 63.200 -0.061 0.000 0.812 65 S HN -0.361 7.942 8.310 -0.012 0.000 0.482 66 E N 1.559 121.639 120.200 -0.199 0.000 2.017 66 E HA -0.295 3.959 4.350 -0.159 0.000 0.193 66 E C 1.821 178.279 176.600 -0.235 0.000 0.997 66 E CA 3.476 59.774 56.400 -0.171 0.000 0.804 66 E CB 0.132 29.774 29.700 -0.096 0.000 0.757 66 E HN 0.002 8.184 8.360 -0.125 0.103 0.448 67 A N -2.104 120.567 122.820 -0.248 0.000 2.066 67 A HA -0.098 4.281 4.320 -0.217 -0.189 0.218 67 A C 2.285 179.568 177.584 -0.502 0.000 1.157 67 A CA 2.578 54.447 52.037 -0.281 0.000 0.670 67 A CB -0.440 18.451 19.000 -0.182 0.000 0.804 67 A HN -0.126 7.769 8.150 -0.202 0.133 0.453 68 I N -0.511 119.619 120.570 -0.733 0.000 2.113 68 I HA -0.588 2.767 4.170 -1.358 0.000 0.238 68 I C 1.510 177.260 176.117 -0.611 0.000 1.070 68 I CA 3.900 64.597 61.300 -1.004 0.000 1.332 68 I CB -0.218 37.030 38.000 -1.254 0.000 1.044 68 I HN -0.761 7.042 8.210 -0.644 0.021 0.402 69 A N -1.304 121.244 122.820 -0.453 0.000 1.940 69 A HA -0.426 3.743 4.320 -0.252 0.000 0.219 69 A C 2.192 179.646 177.584 -0.217 0.000 1.176 69 A CA 3.254 55.124 52.037 -0.278 0.000 0.631 69 A CB -0.961 17.916 19.000 -0.206 0.000 0.814 69 A HN 0.205 7.958 8.150 -0.483 0.107 0.446 70 Q N -0.858 118.811 119.800 -0.219 0.000 1.975 70 Q HA -0.385 3.880 4.340 -0.126 0.000 0.205 70 Q C 2.525 178.423 176.000 -0.169 0.000 0.990 70 Q CA 3.271 58.974 55.803 -0.167 0.000 0.845 70 Q CB 0.025 28.672 28.738 -0.151 0.000 0.913 70 Q HN 0.342 8.349 8.270 -0.251 0.112 0.420 71 V N 0.036 119.812 119.914 -0.229 0.000 2.720 71 V HA -0.359 3.874 4.120 -0.117 -0.184 0.256 71 V C 1.173 177.179 176.094 -0.146 0.000 1.082 71 V CA 2.736 64.928 62.300 -0.180 0.000 1.101 71 V CB -0.215 31.487 31.823 -0.202 0.000 0.693 71 V HN 0.035 7.931 8.190 -0.307 0.110 0.479 72 K N -1.492 118.797 120.400 -0.185 0.000 2.057 72 K HA -0.257 4.012 4.320 -0.084 0.000 0.206 72 K C 1.913 178.466 176.600 -0.080 0.000 1.050 72 K CA 3.096 59.312 56.287 -0.119 0.000 0.935 72 K CB -0.344 32.076 32.500 -0.133 0.000 0.715 72 K HN 0.114 8.188 8.250 -0.264 0.018 0.439 73 T N -1.602 112.900 114.554 -0.086 0.000 3.054 73 T HA -0.055 4.267 4.350 -0.048 0.000 0.259 73 T C -0.106 174.563 174.700 -0.051 0.000 1.092 73 T CA 1.720 63.783 62.100 -0.061 0.000 1.121 73 T CB 0.987 69.819 68.868 -0.060 0.000 0.912 73 T HN -0.528 7.558 8.240 -0.113 0.086 0.489 74 E N 1.292 121.457 120.200 -0.059 0.000 2.916 74 E HA 0.440 4.769 4.350 -0.035 0.000 0.217 74 E C -2.183 174.394 176.600 -0.039 0.000 1.100 74 E CA -3.150 53.222 56.400 -0.046 0.000 0.891 74 E CB 0.735 30.405 29.700 -0.050 0.000 1.311 74 E HN 0.087 8.292 8.360 -0.079 0.107 0.421 75 P HA 0.325 4.847 4.420 -0.011 -0.109 0.272 75 P C -1.973 175.323 177.300 -0.007 0.000 1.230 75 P CA -1.491 61.601 63.100 -0.012 0.000 0.788 75 P CB -0.386 31.311 31.700 -0.005 0.000 0.949 76 P HA 0.111 4.529 4.420 -0.003 0.000 0.275 76 P C -1.040 176.259 177.300 -0.001 0.000 1.228 76 P CA -0.024 63.077 63.100 0.001 0.000 0.786 76 P CB 0.927 32.632 31.700 0.008 0.000 0.927 77 R N 2.237 122.735 120.500 -0.004 0.000 2.810 77 R HA 0.218 4.556 4.340 -0.003 0.000 0.280 77 R C -1.074 175.222 176.300 -0.006 0.000 1.517 77 R CA 0.134 56.232 56.100 -0.004 0.000 1.063 77 R CB 0.503 30.801 30.300 -0.004 0.000 1.275 77 R HN 0.162 8.429 8.270 -0.006 0.000 0.464 78 E N 0.000 120.195 120.200 -0.008 0.000 0.000 78 E HA 0.000 4.345 4.350 -0.008 0.000 0.000 78 E CA 0.000 56.395 56.400 -0.009 0.000 0.000 78 E CB 0.000 29.691 29.700 -0.015 0.000 0.000 78 E HN 0.000 8.355 8.360 -0.008 0.000 0.000