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 2knj_1_A DATA FIRST_RESID 1 DATA SEQUENCE HHQELcTKGD DALVTELEcI RLRISPETNA AFDNAVQQLN cLNRAcAYRK DATA SEQUENCE McATNNLEQA MSVYFTNEQI KEIHDAATAc DPEAHHEHDH 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 H HA 0.000 4.595 4.556 0.065 0.000 0.296 1 H C 0.000 175.418 175.328 0.151 0.000 0.993 1 H CA 0.000 56.093 56.048 0.076 0.000 1.023 1 H CB 0.000 29.800 29.762 0.064 0.000 1.292 2 H N -2.334 116.886 119.070 0.251 0.000 1.907 2 H HA -0.077 4.536 4.556 0.096 0.000 0.115 2 H C -0.000 175.368 175.328 0.067 0.000 1.288 2 H CA 0.880 57.012 56.048 0.140 0.000 0.570 2 H CB 0.151 30.015 29.762 0.169 0.000 0.387 2 H HN -0.101 8.369 8.280 0.317 0.000 0.205 3 Q N 1.811 121.728 119.800 0.196 0.000 2.404 3 Q HA -0.007 4.351 4.340 0.030 0.000 0.272 3 Q C -0.705 175.281 176.000 -0.024 0.000 0.939 3 Q CA 0.301 56.135 55.803 0.051 0.000 0.945 3 Q CB -1.602 27.161 28.738 0.042 0.000 1.195 3 Q HN 0.435 8.880 8.270 0.292 0.000 0.415 4 E N 0.746 120.942 120.200 -0.006 0.000 2.968 4 E HA 0.401 4.735 4.350 -0.027 0.000 0.202 4 E C -0.751 175.845 176.600 -0.005 0.000 0.979 4 E CA -1.132 55.264 56.400 -0.006 0.000 1.192 4 E CB 1.441 31.163 29.700 0.036 0.000 1.059 4 E HN -0.196 8.050 8.360 0.004 0.117 0.470 5 L N 0.779 121.988 121.223 -0.024 0.000 2.727 5 L HA 0.166 4.496 4.340 -0.016 0.000 0.237 5 L C -1.126 175.730 176.870 -0.023 0.000 1.370 5 L CA -0.834 53.990 54.840 -0.027 0.000 1.248 5 L CB -2.219 39.811 42.059 -0.049 0.000 1.556 5 L HN -0.023 8.122 8.230 -0.034 0.065 0.420 6 c N -2.133 116.455 118.600 -0.019 0.000 3.106 6 c HA -0.286 4.268 4.570 -0.026 0.000 0.292 6 c C 1.349 175.421 174.090 -0.030 0.000 1.009 6 c CA 0.176 56.489 56.329 -0.027 0.000 2.579 6 c CB -2.337 40.154 42.510 -0.032 0.000 1.535 6 c HN -0.128 8.025 8.230 -0.012 0.070 0.470 7 T N 3.122 117.658 114.554 -0.030 0.000 3.160 7 T HA -0.176 4.156 4.350 -0.029 0.000 0.257 7 T C 0.412 175.093 174.700 -0.031 0.000 1.147 7 T CA 1.715 63.797 62.100 -0.031 0.000 1.064 7 T CB -0.212 68.635 68.868 -0.036 0.000 0.949 7 T HN 0.349 8.572 8.240 -0.028 0.000 0.526 8 K N -0.245 120.134 120.400 -0.035 0.000 2.569 8 K HA 0.052 4.352 4.320 -0.034 0.000 0.193 8 K C 0.074 176.653 176.600 -0.035 0.000 1.026 8 K CA -0.363 55.902 56.287 -0.037 0.000 1.093 8 K CB -1.049 31.423 32.500 -0.047 0.000 0.849 8 K HN -0.293 7.868 8.250 -0.037 0.067 0.509 9 G N 0.983 109.765 108.800 -0.031 0.000 2.860 9 G HA2 -0.425 3.521 3.960 -0.024 0.000 0.553 9 G HA3 -0.425 3.520 3.960 -0.025 0.000 0.553 9 G C -1.274 173.609 174.900 -0.028 0.000 1.439 9 G CA -0.324 44.760 45.100 -0.027 0.000 0.879 9 G HN -0.631 7.522 8.290 -0.031 0.119 0.545 10 D N -1.112 119.274 120.400 -0.023 0.000 2.219 10 D HA -0.330 4.295 4.640 -0.023 0.000 0.205 10 D C 1.463 177.748 176.300 -0.024 0.000 0.970 10 D CA 3.625 57.612 54.000 -0.022 0.000 0.851 10 D CB 0.001 40.791 40.800 -0.017 0.000 0.943 10 D HN 0.244 8.601 8.370 -0.020 0.000 0.488 11 D N -0.448 119.937 120.400 -0.024 0.000 2.084 11 D HA -0.224 4.403 4.640 -0.022 0.000 0.194 11 D C 1.389 177.669 176.300 -0.032 0.000 0.990 11 D CA 3.093 57.078 54.000 -0.025 0.000 0.826 11 D CB -0.090 40.697 40.800 -0.023 0.000 0.971 11 D HN -0.067 8.252 8.370 -0.023 0.037 0.453 12 A N -0.837 121.960 122.820 -0.038 0.000 2.066 12 A HA -0.019 4.272 4.320 -0.049 0.000 0.218 12 A C 1.852 179.401 177.584 -0.058 0.000 1.157 12 A CA 2.224 54.231 52.037 -0.050 0.000 0.670 12 A CB -0.201 18.766 19.000 -0.054 0.000 0.804 12 A HN -0.454 7.675 8.150 -0.036 0.000 0.453 13 L N -0.589 120.604 121.223 -0.051 0.000 2.141 13 L HA -0.065 4.406 4.340 -0.069 -0.173 0.209 13 L C 1.967 178.811 176.870 -0.043 0.000 1.094 13 L CA 2.667 57.476 54.840 -0.052 0.000 0.763 13 L CB -0.459 41.577 42.059 -0.038 0.000 0.908 13 L HN -0.223 7.895 8.230 -0.043 0.087 0.437 14 V N -0.985 118.909 119.914 -0.035 0.000 2.548 14 V HA -0.374 3.733 4.120 -0.022 0.000 0.249 14 V C 2.042 178.117 176.094 -0.032 0.000 1.055 14 V CA 3.739 66.022 62.300 -0.027 0.000 1.065 14 V CB -0.976 30.834 31.823 -0.021 0.000 0.681 14 V HN 0.319 8.278 8.190 -0.033 0.211 0.462 15 T N 3.252 117.781 114.554 -0.042 0.000 2.674 15 T HA -0.424 3.903 4.350 -0.039 0.000 0.265 15 T C 1.908 176.572 174.700 -0.059 0.000 1.039 15 T CA 5.508 67.579 62.100 -0.048 0.000 1.150 15 T CB -0.207 68.628 68.868 -0.056 0.000 0.864 15 T HN -0.166 7.959 8.240 -0.043 0.090 0.427 16 E N 1.479 121.632 120.200 -0.078 0.000 2.153 16 E HA -0.316 3.965 4.350 -0.115 0.000 0.194 16 E C 2.294 178.856 176.600 -0.064 0.000 0.988 16 E CA 2.593 58.931 56.400 -0.103 0.000 0.811 16 E CB -0.301 29.309 29.700 -0.150 0.000 0.746 16 E HN 0.042 8.245 8.360 -0.079 0.109 0.466 17 L N -0.481 120.719 121.223 -0.039 0.000 1.990 17 L HA -0.451 3.890 4.340 0.002 0.000 0.213 17 L C 2.220 179.087 176.870 -0.004 0.000 1.072 17 L CA 3.237 58.070 54.840 -0.012 0.000 0.755 17 L CB -0.089 41.964 42.059 -0.010 0.000 0.889 17 L HN 0.287 8.272 8.230 -0.044 0.219 0.432 18 E N -2.632 117.560 120.200 -0.013 0.000 2.204 18 E HA -0.234 4.116 4.350 0.001 0.000 0.194 18 E C 2.354 178.950 176.600 -0.007 0.000 0.989 18 E CA 2.593 58.988 56.400 -0.007 0.000 0.824 18 E CB -0.574 29.119 29.700 -0.013 0.000 0.756 18 E HN -0.259 8.088 8.360 -0.021 0.000 0.477 19 c N -1.682 116.904 118.600 -0.022 0.000 2.626 19 c HA 0.039 4.600 4.570 -0.015 0.000 0.266 19 c C 1.441 175.529 174.090 -0.003 0.000 1.317 19 c CA 2.163 58.476 56.329 -0.026 0.000 1.716 19 c CB -1.520 40.951 42.510 -0.064 0.000 1.819 19 c HN -0.373 7.687 8.230 -0.034 0.150 0.578 20 I N 0.985 121.567 120.570 0.021 0.000 3.081 20 I HA -0.166 4.077 4.170 0.121 0.000 0.274 20 I C 1.264 177.431 176.117 0.083 0.000 1.178 20 I CA 2.562 63.913 61.300 0.085 0.000 1.460 20 I CB 0.072 38.140 38.000 0.114 0.000 1.137 20 I HN 0.183 8.208 8.210 0.006 0.189 0.443 21 R N -1.160 119.369 120.500 0.048 0.000 2.299 21 R HA -0.134 4.237 4.340 0.051 0.000 0.197 21 R C 1.148 177.471 176.300 0.037 0.000 0.971 21 R CA 2.097 58.222 56.100 0.042 0.000 1.030 21 R CB 0.018 30.333 30.300 0.025 0.000 0.932 21 R HN -0.297 7.881 8.270 0.032 0.111 0.477 22 L N -3.914 117.330 121.223 0.036 0.000 2.749 22 L HA -0.005 4.348 4.340 0.022 0.000 0.245 22 L C -0.334 176.558 176.870 0.037 0.000 1.156 22 L CA 0.324 55.181 54.840 0.029 0.000 0.890 22 L CB -1.616 40.456 42.059 0.020 0.000 1.036 22 L HN -0.514 7.676 8.230 0.036 0.062 0.441 23 R N -6.596 113.934 120.500 0.050 0.000 3.943 23 R HA -0.563 3.814 4.340 0.062 0.000 0.459 23 R C -0.828 175.510 176.300 0.064 0.000 0.939 23 R CA 1.805 57.937 56.100 0.053 0.000 1.515 23 R CB -1.987 28.334 30.300 0.034 0.000 2.164 23 R HN -0.424 7.715 8.270 0.055 0.164 0.516 24 I N -5.842 114.768 120.570 0.066 0.000 4.908 24 I HA -0.415 3.789 4.170 0.057 0.000 0.038 24 I C -0.341 175.801 176.117 0.042 0.000 0.635 24 I CA 1.532 62.874 61.300 0.070 0.000 0.200 24 I CB -0.701 37.378 38.000 0.132 0.000 0.317 24 I HN -0.302 7.768 8.210 0.056 0.174 0.150 25 S N 1.314 117.036 115.700 0.036 0.000 4.026 25 S HA 0.265 4.742 4.470 0.012 0.000 0.198 25 S C -2.044 172.555 174.600 -0.001 0.000 1.069 25 S CA 0.730 58.937 58.200 0.011 0.000 1.200 25 S CB 0.037 63.235 63.200 -0.003 0.000 1.385 25 S HN 0.063 8.406 8.310 0.054 0.000 0.449 26 P HA -0.110 4.351 4.420 -0.033 -0.061 0.282 26 P C 0.200 177.484 177.300 -0.027 0.000 1.273 26 P CA 0.001 63.085 63.100 -0.027 0.000 0.809 26 P CB 0.538 32.213 31.700 -0.042 0.000 1.246 27 E N -3.401 116.785 120.200 -0.023 0.000 2.510 27 E HA -0.333 4.014 4.350 -0.005 0.000 0.202 27 E C 1.542 178.026 176.600 -0.195 0.000 1.072 27 E CA 1.030 57.418 56.400 -0.021 0.000 0.883 27 E CB -0.766 29.000 29.700 0.111 0.000 0.818 27 E HN -0.058 8.597 8.360 -0.009 -0.300 0.548 28 T N 0.803 115.192 114.554 -0.274 0.000 2.656 28 T HA -0.489 2.942 4.350 -1.531 0.000 0.262 28 T C 1.387 175.851 174.700 -0.394 0.000 1.070 28 T CA 4.784 66.578 62.100 -0.510 0.000 1.160 28 T CB -0.071 68.862 68.868 0.108 0.000 0.855 28 T HN 0.339 8.376 8.240 -0.135 0.122 0.456 29 N N -0.485 118.132 118.700 -0.139 0.000 2.092 29 N HA -0.341 4.395 4.740 -0.007 0.000 0.189 29 N C 1.605 177.030 175.510 -0.141 0.000 1.040 29 N CA 3.196 56.203 53.050 -0.071 0.000 0.845 29 N CB -0.189 38.284 38.487 -0.023 0.000 1.017 29 N HN -0.386 7.920 8.380 -0.096 0.017 0.426 30 A N 0.044 122.775 122.820 -0.148 0.000 1.865 30 A HA -0.236 3.976 4.320 -0.181 0.000 0.217 30 A C 1.725 179.054 177.584 -0.425 0.000 1.191 30 A CA 2.879 54.794 52.037 -0.205 0.000 0.623 30 A CB -0.700 18.277 19.000 -0.038 0.000 0.826 30 A HN -0.072 8.016 8.150 -0.103 0.000 0.444 31 A N -1.191 121.378 122.820 -0.417 0.000 1.828 31 A HA -0.316 3.629 4.320 -0.626 0.000 0.215 31 A C 1.991 179.336 177.584 -0.398 0.000 1.203 31 A CA 2.817 54.549 52.037 -0.508 0.000 0.614 31 A CB -0.394 18.368 19.000 -0.395 0.000 0.844 31 A HN 0.377 8.234 8.150 -0.315 0.105 0.445 32 F N -3.449 116.450 119.950 -0.085 0.000 2.269 32 F HA -0.304 4.135 4.527 -0.147 0.000 0.301 32 F C 2.297 178.009 175.800 -0.146 0.000 1.082 32 F CA 0.904 58.825 58.000 -0.130 0.000 1.360 32 F CB -1.391 37.520 39.000 -0.149 0.000 1.041 32 F HN -0.402 7.157 8.300 -1.235 0.000 0.512 33 D N 0.665 121.035 120.400 -0.049 0.000 2.084 33 D HA -0.337 4.297 4.640 -0.011 0.000 0.194 33 D C 1.943 178.180 176.300 -0.105 0.000 0.990 33 D CA 4.019 57.980 54.000 -0.065 0.000 0.826 33 D CB 0.205 40.950 40.800 -0.092 0.000 0.971 33 D HN -0.166 7.992 8.370 -0.142 0.127 0.453 34 N N -1.981 116.595 118.700 -0.207 0.000 2.457 34 N HA -0.184 4.474 4.740 -0.137 0.000 0.180 34 N C 1.856 177.281 175.510 -0.142 0.000 1.050 34 N CA 1.967 54.897 53.050 -0.200 0.000 0.906 34 N CB 0.100 38.397 38.487 -0.318 0.000 0.968 34 N HN -0.311 7.886 8.380 -0.305 0.000 0.445 35 A N 1.977 124.728 122.820 -0.116 0.000 1.832 35 A HA -0.166 4.112 4.320 -0.069 0.000 0.214 35 A C 1.355 178.921 177.584 -0.030 0.000 1.204 35 A CA 3.031 55.036 52.037 -0.052 0.000 0.606 35 A CB -0.037 18.979 19.000 0.027 0.000 0.849 35 A HN -0.088 7.902 8.150 -0.133 0.081 0.445 36 V N -4.004 115.901 119.914 -0.015 0.000 3.305 36 V HA -0.414 3.690 4.120 -0.026 0.000 0.269 36 V C 0.659 176.738 176.094 -0.024 0.000 1.157 36 V CA 1.920 64.207 62.300 -0.022 0.000 1.157 36 V CB -0.325 31.485 31.823 -0.022 0.000 0.772 36 V HN 0.370 8.451 8.190 0.013 0.116 0.498 37 Q N 0.685 120.464 119.800 -0.035 0.000 2.050 37 Q HA -0.341 3.981 4.340 -0.030 0.000 0.202 37 Q C 1.768 177.749 176.000 -0.032 0.000 0.980 37 Q CA 2.678 58.459 55.803 -0.038 0.000 0.840 37 Q CB -0.176 28.528 28.738 -0.057 0.000 0.898 37 Q HN -0.334 7.867 8.270 -0.043 0.043 0.424 38 Q N -0.773 119.006 119.800 -0.035 0.000 1.985 38 Q HA -0.311 4.015 4.340 -0.024 0.000 0.207 38 Q C 2.138 178.127 176.000 -0.018 0.000 0.996 38 Q CA 2.512 58.300 55.803 -0.026 0.000 0.851 38 Q CB 0.289 29.012 28.738 -0.026 0.000 0.921 38 Q HN -0.421 7.740 8.270 -0.045 0.081 0.418 39 L N -7.606 113.606 121.223 -0.018 0.000 2.201 39 L HA -0.175 4.159 4.340 -0.011 0.000 0.212 39 L C 0.081 176.944 176.870 -0.013 0.000 1.105 39 L CA 0.643 55.475 54.840 -0.014 0.000 0.775 39 L CB 0.030 42.080 42.059 -0.015 0.000 0.913 39 L HN -0.653 7.564 8.230 -0.021 0.000 0.440 40 N N -4.331 114.359 118.700 -0.016 0.000 2.735 40 N HA -0.344 4.504 4.740 -0.016 -0.117 0.248 40 N C 0.252 175.756 175.510 -0.011 0.000 1.083 40 N CA 0.955 53.996 53.050 -0.014 0.000 0.703 40 N CB -1.873 36.606 38.487 -0.012 0.000 1.005 40 N HN -0.337 7.805 8.380 -0.019 0.226 0.550 41 c N -3.409 115.184 118.600 -0.012 0.000 2.456 41 c HA -0.134 4.431 4.570 -0.008 0.000 0.279 41 c C 1.286 175.371 174.090 -0.008 0.000 1.427 41 c CA 0.429 56.752 56.329 -0.010 0.000 1.778 41 c CB -0.948 41.555 42.510 -0.012 0.000 1.842 41 c HN -0.010 8.179 8.230 -0.015 0.032 0.531 42 L N -1.854 119.364 121.223 -0.009 0.000 3.363 42 L HA -0.459 3.877 4.340 -0.007 0.000 0.346 42 L C -2.104 174.765 176.870 -0.002 0.000 3.762 42 L CA 2.036 56.872 54.840 -0.006 0.000 1.796 42 L CB -0.964 41.092 42.059 -0.004 0.000 3.000 42 L HN -0.239 7.916 8.230 -0.011 0.068 0.779 43 N N -0.667 118.032 118.700 -0.002 0.000 2.452 43 N HA -0.040 4.704 4.740 0.006 0.000 0.266 43 N C 1.088 176.595 175.510 -0.005 0.000 1.175 43 N CA 0.065 53.116 53.050 0.001 0.000 0.945 43 N CB 0.707 39.195 38.487 0.001 0.000 1.063 43 N HN -0.159 8.131 8.380 -0.004 0.088 0.472 44 R N 5.621 126.120 120.500 -0.003 0.000 2.235 44 R HA -0.218 4.089 4.340 -0.055 0.000 0.213 44 R C 1.338 177.618 176.300 -0.033 0.000 1.059 44 R CA 2.641 58.719 56.100 -0.036 0.000 0.997 44 R CB -0.780 29.508 30.300 -0.019 0.000 0.884 44 R HN 0.633 8.909 8.270 0.011 0.000 0.462 45 A N -0.141 122.689 122.820 0.016 0.000 1.968 45 A HA -0.016 4.364 4.320 0.100 0.000 0.217 45 A C 1.746 179.348 177.584 0.029 0.000 1.169 45 A CA 2.489 54.553 52.037 0.044 0.000 0.638 45 A CB -1.198 17.818 19.000 0.025 0.000 0.812 45 A HN 0.402 8.672 8.150 0.013 -0.112 0.446 46 c N -1.009 117.594 118.600 0.005 0.000 2.413 46 c HA -0.368 4.204 4.570 0.003 0.000 0.276 46 c C 1.642 175.730 174.090 -0.004 0.000 1.248 46 c CA 2.923 59.252 56.329 -0.000 0.000 1.742 46 c CB -2.104 40.402 42.510 -0.007 0.000 2.017 46 c HN -0.387 7.844 8.230 0.001 0.000 0.481 47 A N 1.077 123.880 122.820 -0.029 0.000 1.841 47 A HA -0.379 3.916 4.320 -0.042 0.000 0.216 47 A C 1.775 179.336 177.584 -0.038 0.000 1.199 47 A CA 3.200 55.198 52.037 -0.064 0.000 0.621 47 A CB -1.022 17.891 19.000 -0.144 0.000 0.835 47 A HN -0.717 7.338 8.150 -0.034 0.075 0.445 48 Y N -1.234 118.988 120.300 -0.129 0.000 2.165 48 Y HA -0.338 4.116 4.550 -0.160 0.000 0.286 48 Y C 2.634 178.486 175.900 -0.080 0.000 1.155 48 Y CA 2.905 60.917 58.100 -0.147 0.000 1.164 48 Y CB -0.276 38.063 38.460 -0.201 0.000 0.978 48 Y HN 0.011 8.257 8.280 -0.057 0.000 0.513 49 R N -1.614 118.950 120.500 0.106 0.000 2.189 49 R HA -0.252 4.107 4.340 0.032 0.000 0.218 49 R C 2.169 178.488 176.300 0.032 0.000 1.074 49 R CA 2.587 58.713 56.100 0.043 0.000 0.991 49 R CB -0.158 30.151 30.300 0.015 0.000 0.883 49 R HN 0.304 8.517 8.270 0.096 0.114 0.457 50 K N 0.364 120.783 120.400 0.032 0.000 2.186 50 K HA -0.155 4.171 4.320 0.010 0.000 0.202 50 K C 1.781 178.401 176.600 0.032 0.000 1.052 50 K CA 2.070 58.369 56.287 0.019 0.000 0.965 50 K CB -0.509 31.997 32.500 0.009 0.000 0.746 50 K HN -0.363 7.768 8.250 0.035 0.139 0.457 51 M N 0.536 120.170 119.600 0.055 0.000 2.117 51 M HA -0.265 4.259 4.480 0.060 -0.008 0.262 51 M C 2.466 178.807 176.300 0.069 0.000 1.065 51 M CA 3.764 59.108 55.300 0.075 0.000 1.114 51 M CB 0.050 32.722 32.600 0.120 0.000 1.361 51 M HN -0.198 8.128 8.290 0.061 0.000 0.408 52 c N -0.646 117.993 118.600 0.066 0.000 2.411 52 c HA -0.300 4.298 4.570 0.046 0.000 0.279 52 c C 1.532 175.637 174.090 0.026 0.000 1.288 52 c CA 2.454 58.807 56.329 0.040 0.000 1.764 52 c CB -1.850 40.672 42.510 0.019 0.000 1.974 52 c HN -0.061 8.155 8.230 0.080 0.062 0.498 53 A N -0.773 122.059 122.820 0.020 0.000 1.844 53 A HA -0.099 4.222 4.320 0.001 0.000 0.212 53 A C 0.732 178.325 177.584 0.015 0.000 1.221 53 A CA 2.345 54.386 52.037 0.007 0.000 0.607 53 A CB 0.632 19.628 19.000 -0.008 0.000 0.878 53 A HN -0.178 7.752 8.150 0.025 0.235 0.451 54 T N -2.470 112.096 114.554 0.020 0.000 4.645 54 T HA 0.049 4.417 4.350 0.029 0.000 0.311 54 T C -1.963 172.753 174.700 0.028 0.000 0.904 54 T CA 0.084 62.198 62.100 0.024 0.000 0.907 54 T CB -0.195 68.683 68.868 0.015 0.000 0.959 54 T HN 0.134 8.271 8.240 0.021 0.115 0.417 55 N N -0.451 118.271 118.700 0.037 0.000 5.558 55 N HA -0.532 4.242 4.740 0.056 0.000 0.377 55 N C -2.443 173.085 175.510 0.030 0.000 1.295 55 N CA 2.049 55.125 53.050 0.043 0.000 2.509 55 N CB -0.305 38.208 38.487 0.043 0.000 0.579 55 N HN -0.304 7.977 8.380 0.042 0.124 0.690 56 N N -2.551 116.166 118.700 0.029 0.000 2.562 56 N HA -0.010 4.737 4.740 0.011 0.000 0.310 56 N C 0.168 175.684 175.510 0.009 0.000 0.701 56 N CA 2.052 55.110 53.050 0.014 0.000 1.307 56 N CB 0.734 39.225 38.487 0.008 0.000 1.987 56 N HN -0.014 8.574 8.380 0.038 -0.184 1.582 57 L N -1.055 120.171 121.223 0.005 0.000 2.313 57 L HA 0.211 4.545 4.340 -0.011 0.000 0.214 57 L C 0.429 177.315 176.870 0.026 0.000 1.119 57 L CA 2.437 57.274 54.840 -0.005 0.000 0.809 57 L CB 0.162 42.186 42.059 -0.058 0.000 0.933 57 L HN -0.182 8.053 8.230 0.007 0.000 0.449 58 E N -2.543 117.690 120.200 0.056 0.000 2.396 58 E HA -0.384 4.062 4.350 0.159 0.000 0.200 58 E C 1.847 178.460 176.600 0.022 0.000 1.023 58 E CA 1.999 58.456 56.400 0.095 0.000 0.857 58 E CB -2.199 27.580 29.700 0.132 0.000 0.775 58 E HN 0.234 8.575 8.360 0.052 0.050 0.525 59 Q N 0.675 120.476 119.800 0.002 0.000 1.948 59 Q HA -0.371 3.965 4.340 -0.007 0.000 0.205 59 Q C 2.146 178.112 176.000 -0.056 0.000 0.992 59 Q CA 2.965 58.758 55.803 -0.017 0.000 0.849 59 Q CB -0.397 28.334 28.738 -0.011 0.000 0.918 59 Q HN -0.664 7.549 8.270 0.010 0.062 0.421 60 A N -1.193 121.584 122.820 -0.073 0.000 1.855 60 A HA -0.251 4.040 4.320 -0.048 0.000 0.213 60 A C 2.092 179.551 177.584 -0.208 0.000 1.195 60 A CA 2.994 54.971 52.037 -0.100 0.000 0.610 60 A CB -0.666 18.264 19.000 -0.117 0.000 0.837 60 A HN -0.409 7.795 8.150 -0.056 -0.088 0.444 61 M N -2.460 116.975 119.600 -0.275 0.000 2.089 61 M HA -0.548 3.595 4.480 -0.579 -0.010 0.257 61 M C 1.512 176.979 176.300 -1.389 0.000 1.071 61 M CA 3.950 58.889 55.300 -0.601 0.000 1.096 61 M CB -0.670 31.899 32.600 -0.052 0.000 1.330 61 M HN -0.474 7.725 8.290 -0.151 0.000 0.403 62 S N -1.028 114.186 115.700 -0.810 0.000 2.453 62 S HA -0.140 3.739 4.470 -0.986 0.000 0.231 62 S C 1.730 176.159 174.600 -0.285 0.000 1.005 62 S CA 2.243 60.106 58.200 -0.561 0.000 0.949 62 S CB -0.377 62.802 63.200 -0.035 0.000 0.774 62 S HN -0.469 7.506 8.310 -0.381 0.106 0.510 63 V N 1.969 121.766 119.914 -0.196 0.000 2.343 63 V HA -0.374 3.713 4.120 -0.055 0.000 0.247 63 V C 1.557 177.615 176.094 -0.061 0.000 1.051 63 V CA 3.493 65.752 62.300 -0.068 0.000 1.036 63 V CB 0.003 31.833 31.823 0.013 0.000 0.654 63 V HN -0.561 7.400 8.190 -0.200 0.109 0.451 64 Y N -2.015 118.101 120.300 -0.306 0.000 2.138 64 Y HA -0.213 4.257 4.550 -0.134 0.000 0.286 64 Y C 1.132 176.955 175.900 -0.128 0.000 1.115 64 Y CA 2.782 60.750 58.100 -0.219 0.000 1.105 64 Y CB 0.708 39.021 38.460 -0.244 0.000 1.004 64 Y HN -0.436 7.708 8.280 -0.072 0.093 0.494 65 F N -4.202 115.816 119.950 0.112 0.000 2.368 65 F HA 0.457 5.002 4.527 0.030 0.000 0.315 65 F C -1.362 174.468 175.800 0.050 0.000 1.145 65 F CA -3.305 54.723 58.000 0.047 0.000 1.095 65 F CB 0.816 39.825 39.000 0.013 0.000 1.286 65 F HN 0.118 8.041 8.300 -0.628 0.000 0.530 66 T N -5.793 109.014 114.554 0.423 0.000 2.897 66 T HA 0.192 4.694 4.350 0.254 0.000 0.278 66 T C 1.071 175.949 174.700 0.296 0.000 0.981 66 T CA -2.913 59.360 62.100 0.288 0.000 0.973 66 T CB 2.767 71.726 68.868 0.152 0.000 1.092 66 T HN -0.327 8.112 8.240 0.332 0.000 0.543 67 N N 1.109 119.927 118.700 0.197 0.000 2.104 67 N HA -0.448 4.400 4.740 0.179 0.000 0.190 67 N C 1.825 177.377 175.510 0.070 0.000 1.024 67 N CA 3.543 56.676 53.050 0.139 0.000 0.853 67 N CB -0.768 37.782 38.487 0.104 0.000 1.008 67 N HN 0.423 8.902 8.380 0.165 0.000 0.424 68 E N -0.933 119.314 120.200 0.077 0.000 2.110 68 E HA -0.379 4.016 4.350 0.075 0.000 0.193 68 E C 2.088 178.715 176.600 0.044 0.000 0.988 68 E CA 2.538 58.985 56.400 0.077 0.000 0.804 68 E CB -0.855 28.906 29.700 0.102 0.000 0.745 68 E HN 0.288 8.703 8.360 0.092 0.000 0.458 69 Q N 0.310 120.123 119.800 0.021 0.000 2.096 69 Q HA -0.230 4.316 4.340 -0.043 -0.232 0.204 69 Q C 2.690 178.545 176.000 -0.242 0.000 0.982 69 Q CA 2.681 58.447 55.803 -0.062 0.000 0.850 69 Q CB 0.125 28.881 28.738 0.030 0.000 0.901 69 Q HN -0.685 7.545 8.270 0.070 0.082 0.422 70 I N -1.632 118.698 120.570 -0.400 0.000 3.251 70 I HA -0.128 3.714 4.170 -0.547 0.000 0.277 70 I C 1.171 177.226 176.117 -0.103 0.000 1.268 70 I CA -0.863 60.133 61.300 -0.507 0.000 1.449 70 I CB -0.412 37.079 38.000 -0.849 0.000 1.083 70 I HN -0.031 7.936 8.210 -0.261 0.086 0.464 71 K N 1.323 121.697 120.400 -0.043 0.000 2.026 71 K HA -0.346 3.986 4.320 0.020 0.000 0.208 71 K C 2.257 178.903 176.600 0.077 0.000 1.048 71 K CA 3.410 59.716 56.287 0.033 0.000 0.929 71 K CB -0.699 31.831 32.500 0.051 0.000 0.713 71 K HN -0.069 8.018 8.250 -0.052 0.132 0.439 72 E N -0.884 119.312 120.200 -0.006 0.000 2.023 72 E HA -0.293 4.152 4.350 -0.044 -0.121 0.196 72 E C 2.704 179.305 176.600 0.001 0.000 1.003 72 E CA 2.939 59.300 56.400 -0.065 0.000 0.809 72 E CB -0.026 29.541 29.700 -0.221 0.000 0.755 72 E HN -0.584 7.756 8.360 -0.033 0.000 0.449 73 I N -3.584 116.994 120.570 0.014 0.000 2.756 73 I HA -0.462 3.776 4.170 0.113 0.000 0.262 73 I C 1.476 177.676 176.117 0.139 0.000 1.225 73 I CA 3.123 64.502 61.300 0.132 0.000 1.472 73 I CB -0.888 37.296 38.000 0.305 0.000 1.094 73 I HN -0.362 7.814 8.210 -0.055 0.000 0.454 74 H N 3.289 122.361 119.070 0.004 0.000 2.256 74 H HA -0.399 4.077 4.556 -0.133 0.000 0.299 74 H C 1.559 176.830 175.328 -0.096 0.000 1.071 74 H CA 4.913 60.921 56.048 -0.067 0.000 1.280 74 H CB 0.336 30.074 29.762 -0.040 0.000 1.370 74 H HN -0.167 7.969 8.280 0.162 0.241 0.490 75 D N -0.846 119.511 120.400 -0.072 0.000 2.269 75 D HA -0.160 4.284 4.640 -0.327 0.000 0.208 75 D C 2.254 178.499 176.300 -0.092 0.000 0.963 75 D CA 3.155 57.081 54.000 -0.123 0.000 0.864 75 D CB -0.357 40.491 40.800 0.080 0.000 0.936 75 D HN -0.380 8.084 8.370 0.156 0.000 0.505 76 A N 0.019 122.815 122.820 -0.040 0.000 1.858 76 A HA -0.207 4.266 4.320 -0.001 -0.154 0.216 76 A C 1.162 178.716 177.584 -0.049 0.000 1.190 76 A CA 3.314 55.343 52.037 -0.014 0.000 0.617 76 A CB -0.569 18.450 19.000 0.032 0.000 0.827 76 A HN 0.494 8.450 8.150 -0.006 0.190 0.443 77 A N -4.072 118.691 122.820 -0.095 0.000 2.081 77 A HA 0.290 4.886 4.320 -0.039 -0.299 0.214 77 A C 1.356 178.785 177.584 -0.257 0.000 1.158 77 A CA 1.954 53.910 52.037 -0.135 0.000 0.724 77 A CB 0.050 18.974 19.000 -0.127 0.000 0.826 77 A HN 0.045 8.019 8.150 -0.106 0.112 0.463 78 T N -0.693 113.657 114.554 -0.339 0.000 2.983 78 T HA -0.170 3.997 4.350 -0.305 0.000 0.250 78 T C 0.890 175.450 174.700 -0.234 0.000 1.037 78 T CA 3.699 65.598 62.100 -0.335 0.000 1.142 78 T CB 0.337 68.923 68.868 -0.470 0.000 0.876 78 T HN -0.293 7.726 8.240 -0.368 0.000 0.455 79 A N -0.807 121.888 122.820 -0.209 0.000 2.308 79 A HA 0.119 4.334 4.320 -0.175 0.000 0.217 79 A C -0.513 177.017 177.584 -0.089 0.000 1.216 79 A CA 0.072 52.014 52.037 -0.159 0.000 0.864 79 A CB 0.285 19.185 19.000 -0.166 0.000 0.902 79 A HN -0.264 7.636 8.150 -0.221 0.118 0.499 80 c N -4.104 114.448 118.600 -0.079 0.000 4.300 80 c HA -0.265 4.464 4.570 -0.030 -0.177 0.304 80 c C -0.513 173.572 174.090 -0.008 0.000 1.367 80 c CA -1.117 55.190 56.329 -0.036 0.000 2.032 80 c CB -3.547 38.944 42.510 -0.032 0.000 1.285 80 c HN -0.319 7.776 8.230 -0.109 0.069 0.737 81 D N 0.286 120.687 120.400 0.002 0.000 2.586 81 D HA 0.333 4.996 4.640 0.038 0.000 0.254 81 D C -2.187 174.138 176.300 0.041 0.000 1.248 81 D CA -1.769 52.256 54.000 0.043 0.000 0.843 81 D CB 1.222 42.082 40.800 0.099 0.000 1.332 81 D HN -0.431 7.796 8.370 -0.016 0.134 0.523 82 P HA 0.318 4.733 4.420 -0.008 0.000 0.267 82 P C -1.053 176.223 177.300 -0.040 0.000 1.289 82 P CA 0.180 63.276 63.100 -0.006 0.000 0.866 82 P CB 1.032 32.736 31.700 0.006 0.000 1.309 83 E N -3.589 116.597 120.200 -0.024 0.000 2.441 83 E HA -0.046 4.272 4.350 -0.054 0.000 0.207 83 E C 0.734 177.305 176.600 -0.048 0.000 0.803 83 E CA 0.261 56.639 56.400 -0.037 0.000 1.240 83 E CB 0.386 30.072 29.700 -0.023 0.000 1.233 83 E HN -0.133 8.147 8.360 -0.002 0.079 0.590 84 A N 0.641 123.416 122.820 -0.075 0.000 1.877 84 A HA -0.163 4.015 4.320 -0.238 0.000 0.216 84 A C 0.286 177.600 177.584 -0.449 0.000 1.186 84 A CA 1.888 53.764 52.037 -0.268 0.000 0.620 84 A CB 0.217 19.065 19.000 -0.253 0.000 0.822 84 A HN -0.051 8.083 8.150 -0.027 0.000 0.443 85 H N -4.271 114.847 119.070 0.081 0.000 2.717 85 H HA 0.200 4.843 4.556 0.145 0.000 0.366 85 H C -0.461 174.955 175.328 0.147 0.000 1.132 85 H CA -0.510 55.608 56.048 0.118 0.000 1.180 85 H CB 2.920 32.723 29.762 0.068 0.000 1.678 85 H HN -0.651 7.759 8.280 0.086 -0.078 0.537 86 H N 1.616 120.764 119.070 0.129 0.000 2.436 86 H HA -0.079 4.525 4.556 0.079 0.000 0.294 86 H C -0.359 175.035 175.328 0.110 0.000 1.048 86 H CA 2.021 58.123 56.048 0.091 0.000 1.353 86 H CB 0.828 30.624 29.762 0.057 0.000 1.414 86 H HN 0.477 9.058 8.280 0.501 0.000 0.536 87 E N -5.030 115.320 120.200 0.251 0.000 2.287 87 E HA 0.187 4.873 4.350 0.196 -0.219 0.274 87 E C -1.243 175.410 176.600 0.088 0.000 0.896 87 E CA -1.024 55.478 56.400 0.170 0.000 0.788 87 E CB 1.568 31.340 29.700 0.119 0.000 1.244 87 E HN -0.471 8.055 8.360 0.277 0.000 0.408 88 H N 5.540 124.568 119.070 -0.071 0.000 2.343 88 H HA -0.113 4.119 4.556 -0.541 0.000 0.303 88 H C 1.050 176.173 175.328 -0.342 0.000 1.068 88 H CA 3.266 59.115 56.048 -0.332 0.000 1.359 88 H CB 1.635 31.202 29.762 -0.325 0.000 1.402 88 H HN 0.914 9.841 8.280 0.183 -0.538 0.515 89 D N -2.352 118.089 120.400 0.068 0.000 4.137 89 D HA -0.363 4.350 4.640 0.120 0.000 0.214 89 D C -0.635 175.742 176.300 0.128 0.000 1.236 89 D CA 2.616 56.665 54.000 0.083 0.000 2.360 89 D CB -0.877 39.987 40.800 0.108 0.000 1.205 89 D HN -0.411 8.271 8.370 0.148 -0.223 0.406 90 H N 0.000 119.145 119.070 0.125 0.000 2.539 90 H HA 0.000 4.606 4.556 0.084 0.000 0.296 90 H CA 0.000 56.107 56.048 0.099 0.000 1.023 90 H CB 0.000 29.778 29.762 0.026 0.000 1.292 90 H HN 0.000 7.839 8.280 -0.606 0.077 0.496