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 1imq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELKHSISDY TEAEFLQLVT TICNADTSSE EELVKLVTHF EEMTEHPSGS DATA SEQUENCE DLIYYPKEGD DDSPSGIVNT VKQWRAANGK SGFKQG 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 4.486 4.480 0.010 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 E N 1.266 121.476 120.200 0.017 0.000 2.670 2 E HA 0.221 4.588 4.350 0.029 0.000 0.349 2 E C -1.931 174.695 176.600 0.044 0.000 0.918 2 E CA 0.320 56.738 56.400 0.029 0.000 0.774 2 E CB 0.334 30.052 29.700 0.029 0.000 1.409 2 E HN 0.032 8.401 8.360 0.015 0.000 0.397 3 L N 1.230 122.481 121.223 0.046 0.000 2.895 3 L HA 0.095 4.489 4.340 0.089 0.000 0.168 3 L C 0.098 177.075 176.870 0.179 0.000 1.252 3 L CA 0.047 54.938 54.840 0.085 0.000 1.305 3 L CB 0.967 42.999 42.059 -0.046 0.000 2.208 3 L HN 0.149 8.401 8.230 0.037 0.000 0.503 4 K N -3.967 116.632 120.400 0.332 0.000 2.531 4 K HA 0.144 4.522 4.320 0.096 0.000 0.265 4 K C -0.877 175.885 176.600 0.271 0.000 1.045 4 K CA -0.767 55.642 56.287 0.203 0.000 1.040 4 K CB 1.518 33.970 32.500 -0.080 0.000 1.436 4 K HN 0.043 8.602 8.250 0.515 0.000 0.571 5 H N 0.373 119.472 119.070 0.048 0.000 2.355 5 H HA -0.034 4.562 4.556 0.066 0.000 0.312 5 H C -0.087 175.268 175.328 0.045 0.000 1.051 5 H CA 1.869 57.941 56.048 0.041 0.000 1.389 5 H CB 1.986 31.737 29.762 -0.019 0.000 1.455 5 H HN 0.085 8.682 8.280 0.114 -0.249 0.575 6 S N -5.767 109.852 115.700 -0.135 0.000 2.815 6 S HA 0.108 4.442 4.470 -0.227 0.000 0.296 6 S C -0.594 173.874 174.600 -0.220 0.000 1.224 6 S CA -0.754 57.285 58.200 -0.268 0.000 0.938 6 S CB 2.264 65.179 63.200 -0.475 0.000 1.285 6 S HN -0.727 7.561 8.310 -0.036 0.000 0.549 7 I N 3.256 123.559 120.570 -0.445 0.000 2.657 7 I HA -0.340 3.354 4.170 -0.794 0.000 0.261 7 I C 0.944 176.891 176.117 -0.285 0.000 1.212 7 I CA 1.968 62.884 61.300 -0.639 0.000 1.453 7 I CB 0.394 37.776 38.000 -1.029 0.000 1.092 7 I HN 0.197 8.035 8.210 -0.488 0.079 0.452 8 S N -1.824 113.745 115.700 -0.218 0.000 2.453 8 S HA -0.341 4.210 4.470 -0.081 -0.130 0.231 8 S C 0.874 175.422 174.600 -0.086 0.000 1.005 8 S CA 2.194 60.331 58.200 -0.105 0.000 0.949 8 S CB -0.523 62.639 63.200 -0.064 0.000 0.774 8 S HN -0.132 7.965 8.310 -0.252 0.062 0.510 9 D N -0.396 119.898 120.400 -0.178 0.000 2.277 9 D HA -0.090 4.406 4.640 -0.239 0.000 0.208 9 D C -0.563 175.409 176.300 -0.547 0.000 0.962 9 D CA 2.038 55.801 54.000 -0.394 0.000 0.865 9 D CB 1.013 41.457 40.800 -0.593 0.000 0.939 9 D HN -0.052 8.058 8.370 -0.165 0.161 0.510 10 Y N -4.235 116.136 120.300 0.118 0.000 2.393 10 Y HA 0.333 4.995 4.550 0.186 0.000 0.341 10 Y C 0.611 176.663 175.900 0.253 0.000 0.988 10 Y CA -2.024 56.206 58.100 0.216 0.000 1.078 10 Y CB 2.488 41.186 38.460 0.398 0.000 1.203 10 Y HN -1.065 7.072 8.280 0.003 0.144 0.453 11 T N 0.133 114.875 114.554 0.313 0.000 2.689 11 T HA -0.014 4.590 4.350 0.278 -0.088 0.308 11 T C 1.446 176.092 174.700 -0.091 0.000 1.021 11 T CA -1.491 60.721 62.100 0.188 0.000 0.973 11 T CB 1.227 70.149 68.868 0.090 0.000 1.113 11 T HN 0.069 8.478 8.240 0.282 0.000 0.522 12 E N -1.472 118.434 120.200 -0.491 0.000 2.268 12 E HA -0.343 2.523 4.350 -2.473 0.000 0.195 12 E C 1.025 177.384 176.600 -0.401 0.000 0.995 12 E CA 3.095 58.836 56.400 -1.098 0.000 0.836 12 E CB -0.906 28.368 29.700 -0.711 0.000 0.763 12 E HN 0.585 8.809 8.360 -0.226 0.000 0.491 13 A N -0.694 122.030 122.820 -0.160 0.000 1.887 13 A HA -0.179 4.099 4.320 -0.069 0.000 0.210 13 A C 1.476 179.076 177.584 0.027 0.000 1.221 13 A CA 2.301 54.306 52.037 -0.052 0.000 0.635 13 A CB -0.042 18.945 19.000 -0.022 0.000 0.881 13 A HN -0.716 7.319 8.150 -0.125 0.040 0.456 14 E N 0.084 120.344 120.200 0.100 0.000 2.130 14 E HA -0.320 4.112 4.350 0.138 0.000 0.196 14 E C 2.370 179.113 176.600 0.238 0.000 0.998 14 E CA 3.299 59.815 56.400 0.194 0.000 0.806 14 E CB 0.048 29.926 29.700 0.297 0.000 0.738 14 E HN -0.466 7.946 8.360 0.087 0.000 0.459 15 F N -0.155 119.854 119.950 0.097 0.000 2.206 15 F HA -0.187 4.336 4.527 -0.006 0.000 0.298 15 F C 1.118 176.953 175.800 0.058 0.000 1.090 15 F CA 2.641 60.697 58.000 0.095 0.000 1.323 15 F CB 0.294 39.462 39.000 0.280 0.000 1.028 15 F HN 0.092 8.469 8.300 0.331 0.122 0.492 16 L N 0.124 121.360 121.223 0.021 0.000 2.127 16 L HA -0.503 3.795 4.340 -0.070 0.000 0.211 16 L C 1.884 178.689 176.870 -0.107 0.000 1.089 16 L CA 2.825 57.626 54.840 -0.065 0.000 0.757 16 L CB -0.216 41.813 42.059 -0.049 0.000 0.899 16 L HN -0.663 7.515 8.230 0.056 0.086 0.434 17 Q N -0.918 118.838 119.800 -0.074 0.000 2.046 17 Q HA -0.367 3.935 4.340 -0.064 0.000 0.200 17 Q C 2.210 178.138 176.000 -0.121 0.000 0.975 17 Q CA 3.397 59.158 55.803 -0.070 0.000 0.836 17 Q CB -0.005 28.721 28.738 -0.019 0.000 0.896 17 Q HN -0.190 7.939 8.270 -0.028 0.125 0.428 18 L N 0.057 121.168 121.223 -0.186 0.000 1.990 18 L HA -0.404 3.849 4.340 -0.144 0.000 0.213 18 L C 2.050 178.788 176.870 -0.220 0.000 1.072 18 L CA 3.423 58.128 54.840 -0.225 0.000 0.755 18 L CB -0.076 41.753 42.059 -0.383 0.000 0.889 18 L HN -0.761 7.283 8.230 -0.185 0.075 0.432 19 V N -2.994 116.738 119.914 -0.303 0.000 2.594 19 V HA -0.500 3.453 4.120 -0.279 0.000 0.253 19 V C 1.788 177.762 176.094 -0.200 0.000 1.069 19 V CA 4.421 66.550 62.300 -0.286 0.000 1.082 19 V CB -0.295 31.305 31.823 -0.372 0.000 0.680 19 V HN -0.269 7.681 8.190 -0.400 0.000 0.469 20 T N 2.691 117.150 114.554 -0.158 0.000 2.857 20 T HA -0.180 4.098 4.350 -0.119 0.000 0.266 20 T C 2.186 176.828 174.700 -0.096 0.000 1.048 20 T CA 4.825 66.856 62.100 -0.115 0.000 1.139 20 T CB -0.601 68.215 68.868 -0.087 0.000 0.874 20 T HN -0.123 7.865 8.240 -0.164 0.153 0.455 21 T N 4.100 118.601 114.554 -0.088 0.000 3.035 21 T HA -0.189 4.129 4.350 -0.054 0.000 0.268 21 T C 1.527 176.189 174.700 -0.063 0.000 1.109 21 T CA 4.659 66.721 62.100 -0.063 0.000 1.119 21 T CB -0.517 68.321 68.868 -0.050 0.000 0.900 21 T HN 0.433 8.426 8.240 -0.099 0.186 0.503 22 I N 1.395 121.916 120.570 -0.082 0.000 2.385 22 I HA -0.215 3.933 4.170 -0.036 0.000 0.244 22 I C 1.694 177.751 176.117 -0.100 0.000 1.089 22 I CA 3.490 64.750 61.300 -0.067 0.000 1.410 22 I CB -0.249 37.712 38.000 -0.065 0.000 1.117 22 I HN -0.576 7.410 8.210 -0.106 0.160 0.429 23 C N -1.798 117.418 119.300 -0.139 0.000 2.500 23 C HA -0.195 4.147 4.460 -0.198 0.000 0.273 23 C C 1.008 175.925 174.990 -0.123 0.000 1.428 23 C CA 2.868 61.788 59.018 -0.164 0.000 1.766 23 C CB -0.370 27.260 27.740 -0.183 0.000 1.817 23 C HN 0.267 8.408 8.230 -0.148 0.000 0.543 24 N N -1.663 116.979 118.700 -0.097 0.000 2.373 24 N HA -0.014 4.680 4.740 -0.076 0.000 0.181 24 N C -1.025 174.448 175.510 -0.061 0.000 1.082 24 N CA 0.921 53.926 53.050 -0.075 0.000 0.885 24 N CB 1.080 39.528 38.487 -0.064 0.000 0.977 24 N HN -0.419 7.768 8.380 -0.097 0.134 0.462 25 A N -2.756 120.028 122.820 -0.061 0.000 2.739 25 A HA -0.251 4.046 4.320 -0.038 0.000 0.296 25 A C -1.013 176.551 177.584 -0.033 0.000 1.488 25 A CA 1.006 53.017 52.037 -0.044 0.000 0.746 25 A CB -2.050 16.923 19.000 -0.045 0.000 1.047 25 A HN -0.636 7.310 8.150 -0.070 0.162 0.477 26 D N -2.321 118.060 120.400 -0.032 0.000 2.363 26 D HA 0.160 4.787 4.640 -0.023 0.000 0.214 26 D C 0.529 176.819 176.300 -0.018 0.000 1.093 26 D CA -0.004 53.982 54.000 -0.025 0.000 0.837 26 D CB 0.900 41.684 40.800 -0.027 0.000 0.948 26 D HN -0.220 8.128 8.370 -0.037 0.000 0.507 27 T N -2.231 112.313 114.554 -0.016 0.000 2.914 27 T HA 0.026 4.371 4.350 -0.009 0.000 0.313 27 T C 0.577 175.273 174.700 -0.007 0.000 1.137 27 T CA -1.160 60.934 62.100 -0.009 0.000 0.946 27 T CB 1.387 70.251 68.868 -0.006 0.000 1.558 27 T HN -0.549 7.602 8.240 -0.019 0.078 0.565 28 S N -0.420 115.279 115.700 -0.003 0.000 2.650 28 S HA 0.118 4.586 4.470 -0.003 0.000 0.219 28 S C -0.629 173.971 174.600 -0.001 0.000 0.960 28 S CA 0.542 58.741 58.200 -0.002 0.000 0.925 28 S CB 0.146 63.346 63.200 -0.000 0.000 0.775 28 S HN 0.117 8.644 8.310 -0.002 -0.219 0.525 29 S N -1.466 114.234 115.700 -0.000 0.000 2.479 29 S HA -0.054 4.415 4.470 -0.001 0.000 0.284 29 S C -1.607 172.998 174.600 0.009 0.000 0.893 29 S CA -0.345 57.857 58.200 0.002 0.000 1.215 29 S CB 0.100 63.302 63.200 0.004 0.000 1.511 29 S HN -0.573 7.630 8.310 -0.002 0.105 0.442 30 E N 0.781 120.990 120.200 0.015 0.000 2.118 30 E HA -0.479 3.891 4.350 0.033 0.000 0.195 30 E C 1.438 178.062 176.600 0.041 0.000 0.992 30 E CA 3.586 60.006 56.400 0.033 0.000 0.804 30 E CB 0.159 29.884 29.700 0.041 0.000 0.741 30 E HN 0.453 8.820 8.360 0.011 0.000 0.458 31 E N -0.959 119.257 120.200 0.027 0.000 2.013 31 E HA -0.389 3.975 4.350 0.024 0.000 0.202 31 E C 2.562 179.175 176.600 0.022 0.000 1.018 31 E CA 3.555 59.968 56.400 0.022 0.000 0.834 31 E CB -0.683 29.024 29.700 0.013 0.000 0.770 31 E HN 0.240 8.603 8.360 0.021 0.009 0.459 32 E N -0.879 119.331 120.200 0.015 0.000 2.273 32 E HA -0.275 4.081 4.350 0.009 0.000 0.198 32 E C 2.162 178.774 176.600 0.020 0.000 1.002 32 E CA 2.392 58.799 56.400 0.012 0.000 0.828 32 E CB -0.460 29.242 29.700 0.004 0.000 0.747 32 E HN 0.458 8.825 8.360 0.012 0.000 0.491 33 L N -2.739 118.503 121.223 0.031 0.000 2.291 33 L HA -0.223 4.133 4.340 0.026 0.000 0.214 33 L C 1.572 178.495 176.870 0.087 0.000 1.120 33 L CA 2.583 57.452 54.840 0.047 0.000 0.799 33 L CB -0.055 42.034 42.059 0.049 0.000 0.925 33 L HN -0.810 7.256 8.230 0.030 0.182 0.446 34 V N 1.290 121.248 119.914 0.072 0.000 2.300 34 V HA -0.381 3.782 4.120 0.071 0.000 0.241 34 V C 1.253 177.372 176.094 0.041 0.000 1.034 34 V CA 3.255 65.585 62.300 0.051 0.000 1.021 34 V CB 0.217 32.046 31.823 0.011 0.000 0.662 34 V HN 0.510 8.546 8.190 0.053 0.186 0.458 35 K N -0.491 119.928 120.400 0.032 0.000 2.228 35 K HA -0.373 3.970 4.320 0.039 0.000 0.205 35 K C 2.780 179.420 176.600 0.066 0.000 1.045 35 K CA 3.481 59.789 56.287 0.036 0.000 0.931 35 K CB -0.446 32.061 32.500 0.012 0.000 0.727 35 K HN -0.713 7.552 8.250 0.025 0.000 0.458 36 L N -1.220 120.039 121.223 0.061 0.000 2.095 36 L HA -0.142 4.249 4.340 0.085 0.000 0.204 36 L C 1.563 178.504 176.870 0.119 0.000 1.080 36 L CA 2.360 57.244 54.840 0.075 0.000 0.759 36 L CB -0.710 41.364 42.059 0.026 0.000 0.914 36 L HN -0.547 7.580 8.230 0.048 0.132 0.439 37 V N 0.087 120.065 119.914 0.107 0.000 2.323 37 V HA -0.413 3.768 4.120 0.101 0.000 0.244 37 V C 1.946 178.137 176.094 0.161 0.000 1.041 37 V CA 4.110 66.484 62.300 0.123 0.000 1.025 37 V CB -0.586 31.325 31.823 0.147 0.000 0.656 37 V HN -0.116 8.031 8.190 0.094 0.099 0.451 38 T N 0.793 115.413 114.554 0.111 0.000 2.699 38 T HA -0.400 3.998 4.350 0.079 0.000 0.268 38 T C 1.053 175.869 174.700 0.193 0.000 1.036 38 T CA 5.561 67.727 62.100 0.110 0.000 1.147 38 T CB -0.309 68.601 68.868 0.069 0.000 0.862 38 T HN 0.397 8.576 8.240 0.076 0.106 0.446 39 H N 1.676 120.806 119.070 0.100 0.000 2.352 39 H HA -0.309 4.307 4.556 0.101 0.000 0.299 39 H C 1.906 177.349 175.328 0.192 0.000 1.097 39 H CA 3.228 59.348 56.048 0.119 0.000 1.311 39 H CB 0.416 30.232 29.762 0.091 0.000 1.377 39 H HN -0.653 7.785 8.280 0.269 0.004 0.504 40 F N -0.575 119.408 119.950 0.054 0.000 2.161 40 F HA -0.424 4.302 4.527 0.332 0.000 0.300 40 F C 1.453 177.316 175.800 0.106 0.000 1.089 40 F CA 2.908 60.971 58.000 0.106 0.000 1.282 40 F CB 0.016 38.991 39.000 -0.042 0.000 1.010 40 F HN -0.801 7.610 8.300 0.342 0.094 0.485 41 E N -0.225 120.128 120.200 0.256 0.000 2.017 41 E HA -0.508 3.940 4.350 0.162 0.000 0.193 41 E C 2.123 178.707 176.600 -0.027 0.000 0.997 41 E CA 3.815 60.287 56.400 0.119 0.000 0.804 41 E CB -0.287 29.476 29.700 0.105 0.000 0.757 41 E HN -0.292 8.136 8.360 0.291 0.107 0.448 42 E N -3.025 117.168 120.200 -0.011 0.000 2.472 42 E HA -0.240 4.084 4.350 -0.044 0.000 0.200 42 E C 1.142 177.646 176.600 -0.159 0.000 1.046 42 E CA 1.808 58.179 56.400 -0.048 0.000 0.871 42 E CB -0.091 29.627 29.700 0.030 0.000 0.806 42 E HN -0.502 7.886 8.360 0.048 0.000 0.533 43 M N -2.761 116.690 119.600 -0.248 0.000 2.206 43 M HA -0.070 4.189 4.480 -0.368 0.000 0.249 43 M C 1.924 177.938 176.300 -0.476 0.000 1.125 43 M CA 2.661 57.715 55.300 -0.409 0.000 1.166 43 M CB 1.505 33.831 32.600 -0.456 0.000 1.266 43 M HN -0.802 7.145 8.290 -0.200 0.223 0.445 44 T N -2.502 111.708 114.554 -0.573 0.000 3.188 44 T HA -0.047 4.085 4.350 -0.364 0.000 0.250 44 T C 1.354 175.932 174.700 -0.203 0.000 1.077 44 T CA 0.813 62.665 62.100 -0.413 0.000 0.967 44 T CB -0.748 67.828 68.868 -0.486 0.000 1.006 44 T HN -0.305 7.520 8.240 -0.693 0.000 0.552 45 E N -1.471 118.622 120.200 -0.179 0.000 3.405 45 E HA -0.593 3.804 4.350 -0.073 -0.091 0.273 45 E C -1.103 175.298 176.600 -0.332 0.000 0.780 45 E CA 2.355 58.702 56.400 -0.088 0.000 0.860 45 E CB -1.990 27.777 29.700 0.111 0.000 1.442 45 E HN -0.091 8.044 8.360 -0.216 0.095 0.462 46 H N 0.834 119.330 119.070 -0.956 0.000 3.189 46 H HA -0.287 1.853 4.556 -4.028 0.000 0.337 46 H C -1.260 173.605 175.328 -0.772 0.000 1.134 46 H CA 2.288 57.316 56.048 -1.701 0.000 1.295 46 H CB 0.567 29.829 29.762 -0.834 0.000 1.169 46 H HN 0.166 7.857 8.280 -0.551 0.259 0.606 47 P HA -0.043 4.267 4.420 -0.183 0.000 0.214 47 P C -0.284 176.931 177.300 -0.141 0.000 1.167 47 P CA 1.901 64.773 63.100 -0.378 0.000 0.882 47 P CB 0.764 32.274 31.700 -0.317 0.000 0.777 48 S N -2.303 113.425 115.700 0.047 0.000 2.402 48 S HA -0.249 4.186 4.470 -0.059 0.000 0.229 48 S C 1.528 176.179 174.600 0.086 0.000 1.021 48 S CA 2.925 61.175 58.200 0.084 0.000 0.974 48 S CB 0.348 63.651 63.200 0.172 0.000 0.800 48 S HN -0.538 7.804 8.310 0.053 0.000 0.484 49 G N 1.120 110.037 108.800 0.195 0.000 2.793 49 G HA2 -0.539 3.597 3.960 0.294 0.000 0.334 49 G HA3 -0.539 3.781 3.960 0.096 -0.302 0.334 49 G C 0.650 175.639 174.900 0.148 0.000 1.186 49 G CA 1.854 47.064 45.100 0.183 0.000 0.960 49 G HN -0.432 8.074 8.290 0.393 0.019 0.562 50 S N 4.083 119.817 115.700 0.056 0.000 2.607 50 S HA -0.153 4.347 4.470 0.050 0.000 0.224 50 S C 0.711 175.366 174.600 0.093 0.000 0.969 50 S CA 1.056 59.266 58.200 0.017 0.000 0.927 50 S CB -0.314 62.797 63.200 -0.148 0.000 0.772 50 S HN -0.115 8.350 8.310 0.020 -0.143 0.533 51 D N 2.741 123.173 120.400 0.054 0.000 2.194 51 D HA -0.035 4.739 4.640 0.223 0.000 0.204 51 D C 1.042 177.421 176.300 0.132 0.000 0.964 51 D CA 2.473 56.548 54.000 0.125 0.000 0.846 51 D CB 0.098 40.881 40.800 -0.028 0.000 0.962 51 D HN 0.073 8.215 8.370 0.028 0.244 0.490 52 L N -3.636 117.568 121.223 -0.033 0.000 2.270 52 L HA -0.266 4.002 4.340 -0.120 0.000 0.217 52 L C 0.442 177.203 176.870 -0.182 0.000 1.107 52 L CA 2.501 57.221 54.840 -0.199 0.000 0.772 52 L CB -0.458 41.278 42.059 -0.539 0.000 0.902 52 L HN -0.655 7.549 8.230 -0.042 0.000 0.439 53 I N -7.101 113.409 120.570 -0.100 0.000 3.718 53 I HA -0.147 3.893 4.170 -0.216 0.000 0.297 53 I C 0.271 176.282 176.117 -0.176 0.000 1.220 53 I CA 0.830 62.027 61.300 -0.173 0.000 1.381 53 I CB 1.471 39.342 38.000 -0.216 0.000 1.238 53 I HN -1.031 7.120 8.210 0.012 0.066 0.448 54 Y N -2.904 117.385 120.300 -0.017 0.000 2.495 54 Y HA -0.101 4.464 4.550 0.025 0.000 0.293 54 Y C -0.253 175.775 175.900 0.213 0.000 1.186 54 Y CA 0.585 58.719 58.100 0.056 0.000 1.266 54 Y CB -0.021 38.466 38.460 0.045 0.000 1.101 54 Y HN -0.543 7.953 8.280 0.471 0.066 0.517 55 Y N -0.761 119.565 120.300 0.043 0.000 2.640 55 Y HA 0.254 4.822 4.550 0.031 0.000 0.295 55 Y C -2.829 173.065 175.900 -0.010 0.000 1.023 55 Y CA -2.976 55.140 58.100 0.027 0.000 1.163 55 Y CB 1.598 40.087 38.460 0.048 0.000 1.145 55 Y HN 0.076 8.336 8.280 0.181 0.129 0.609 56 P HA 0.086 4.471 4.420 -0.057 0.000 0.282 56 P C -0.904 176.318 177.300 -0.129 0.000 1.262 56 P CA -0.659 62.388 63.100 -0.089 0.000 0.773 56 P CB 0.712 32.352 31.700 -0.100 0.000 0.879 57 K N 2.743 123.093 120.400 -0.083 0.000 2.611 57 K HA -0.288 3.975 4.320 -0.095 0.000 0.280 57 K C 0.389 176.928 176.600 -0.101 0.000 0.964 57 K CA 0.907 57.145 56.287 -0.081 0.000 1.029 57 K CB 0.801 33.281 32.500 -0.034 0.000 0.862 57 K HN 0.299 8.521 8.250 -0.048 0.000 0.501 58 E N 2.941 123.080 120.200 -0.101 0.000 1.774 58 E HA -0.291 3.996 4.350 -0.104 0.000 0.265 58 E C 0.188 176.753 176.600 -0.058 0.000 1.207 58 E CA 0.987 57.333 56.400 -0.089 0.000 1.054 58 E CB -1.189 28.462 29.700 -0.082 0.000 1.074 58 E HN 0.255 8.557 8.360 -0.096 0.000 0.433 59 G N 5.720 114.486 108.800 -0.056 0.000 2.227 59 G HA2 -0.292 3.644 3.960 -0.040 0.000 0.168 59 G HA3 -0.292 3.648 3.960 -0.034 0.000 0.168 59 G C -0.550 174.328 174.900 -0.037 0.000 1.006 59 G CA -0.417 44.659 45.100 -0.040 0.000 0.684 59 G HN 0.200 8.428 8.290 -0.066 0.023 0.489 60 D N 1.682 122.056 120.400 -0.042 0.000 2.312 60 D HA 0.169 4.793 4.640 -0.027 0.000 0.290 60 D C -1.131 175.143 176.300 -0.044 0.000 1.170 60 D CA -0.886 53.093 54.000 -0.035 0.000 1.085 60 D CB 1.141 41.923 40.800 -0.031 0.000 1.154 60 D HN -0.375 7.841 8.370 -0.052 0.122 0.535 61 D N -0.914 119.459 120.400 -0.046 0.000 2.863 61 D HA 0.231 4.836 4.640 -0.059 0.000 0.245 61 D C -0.886 175.371 176.300 -0.071 0.000 1.211 61 D CA -0.341 53.626 54.000 -0.056 0.000 0.888 61 D CB 2.798 43.570 40.800 -0.047 0.000 1.483 61 D HN -0.059 8.287 8.370 -0.040 0.000 0.533 62 D N 0.428 120.775 120.400 -0.089 0.000 2.363 62 D HA -0.157 4.415 4.640 -0.113 0.000 0.226 62 D C 0.509 176.733 176.300 -0.126 0.000 1.020 62 D CA 0.300 54.231 54.000 -0.116 0.000 0.892 62 D CB 0.127 40.843 40.800 -0.140 0.000 0.900 62 D HN 0.160 8.478 8.370 -0.086 0.000 0.531 63 S N 1.178 116.817 115.700 -0.102 0.000 2.516 63 S HA -0.214 4.195 4.470 -0.101 0.000 0.276 63 S C -0.390 174.137 174.600 -0.121 0.000 1.339 63 S CA 0.266 58.406 58.200 -0.099 0.000 1.013 63 S CB -0.028 63.128 63.200 -0.073 0.000 0.820 63 S HN -0.303 7.885 8.310 -0.086 0.071 0.512 64 P HA 0.047 4.350 4.420 -0.194 0.000 0.227 64 P C 0.249 177.480 177.300 -0.114 0.000 1.161 64 P CA 1.856 64.868 63.100 -0.147 0.000 0.788 64 P CB 0.557 32.177 31.700 -0.134 0.000 0.822 65 S N -0.769 114.884 115.700 -0.078 0.000 2.331 65 S HA -0.217 4.228 4.470 -0.041 0.000 0.208 65 S C 2.210 176.791 174.600 -0.032 0.000 1.032 65 S CA 3.320 61.492 58.200 -0.047 0.000 0.991 65 S CB -0.521 62.657 63.200 -0.036 0.000 0.980 65 S HN -0.178 8.056 8.310 -0.076 0.030 0.433 66 G N 0.464 109.245 108.800 -0.031 0.000 2.743 66 G HA2 -0.234 3.729 3.960 0.006 0.000 0.222 66 G HA3 -0.234 3.712 3.960 -0.023 0.000 0.222 66 G C 1.582 176.467 174.900 -0.024 0.000 1.085 66 G CA 2.235 47.325 45.100 -0.016 0.000 0.716 66 G HN 0.498 8.766 8.290 -0.037 0.000 0.604 67 I N -0.526 120.005 120.570 -0.065 0.000 2.585 67 I HA -0.215 3.882 4.170 -0.122 0.000 0.254 67 I C 1.023 177.128 176.117 -0.020 0.000 1.129 67 I CA 2.555 63.781 61.300 -0.123 0.000 1.455 67 I CB 0.096 37.943 38.000 -0.256 0.000 1.111 67 I HN -0.685 7.336 8.210 -0.075 0.144 0.433 68 V N 0.935 120.874 119.914 0.041 0.000 2.649 68 V HA -0.354 4.027 4.120 0.434 0.000 0.248 68 V C 1.958 178.185 176.094 0.221 0.000 1.054 68 V CA 2.434 64.863 62.300 0.216 0.000 1.073 68 V CB -1.152 30.737 31.823 0.110 0.000 0.699 68 V HN 0.545 8.598 8.190 -0.017 0.127 0.463 69 N N -0.664 118.108 118.700 0.121 0.000 2.188 69 N HA -0.177 4.640 4.740 0.129 0.000 0.184 69 N C 2.261 177.875 175.510 0.173 0.000 1.018 69 N CA 3.421 56.546 53.050 0.125 0.000 0.858 69 N CB -0.135 38.394 38.487 0.070 0.000 0.989 69 N HN 0.521 8.807 8.380 0.068 0.135 0.426 70 T N 1.815 116.462 114.554 0.154 0.000 2.777 70 T HA -0.232 4.230 4.350 0.186 0.000 0.266 70 T C 1.973 176.846 174.700 0.289 0.000 1.040 70 T CA 3.440 65.649 62.100 0.182 0.000 1.141 70 T CB -0.134 68.795 68.868 0.102 0.000 0.868 70 T HN -0.717 7.576 8.240 0.109 0.012 0.444 71 V N 2.425 122.524 119.914 0.308 0.000 2.244 71 V HA -0.411 3.990 4.120 0.469 0.000 0.244 71 V C 2.071 178.470 176.094 0.508 0.000 1.042 71 V CA 3.488 66.054 62.300 0.443 0.000 1.006 71 V CB -0.343 31.817 31.823 0.562 0.000 0.641 71 V HN -0.570 7.779 8.190 0.265 0.000 0.446 72 K N -0.218 120.539 120.400 0.595 0.000 2.127 72 K HA -0.483 4.373 4.320 0.894 0.000 0.212 72 K C 2.205 179.030 176.600 0.376 0.000 1.050 72 K CA 3.496 60.177 56.287 0.657 0.000 0.929 72 K CB -0.339 32.479 32.500 0.530 0.000 0.715 72 K HN -0.084 8.533 8.250 0.611 0.000 0.457 73 Q N -3.173 116.818 119.800 0.317 0.000 2.311 73 Q HA -0.248 4.198 4.340 0.178 0.000 0.203 73 Q C 2.156 178.305 176.000 0.249 0.000 0.954 73 Q CA 1.888 57.829 55.803 0.230 0.000 0.885 73 Q CB 0.009 28.865 28.738 0.196 0.000 0.963 73 Q HN -0.661 7.800 8.270 0.325 0.004 0.471 74 W N 1.577 122.969 121.300 0.153 0.000 2.352 74 W HA -0.403 4.335 4.660 0.131 0.000 0.322 74 W C 1.460 178.009 176.519 0.049 0.000 1.208 74 W CA 4.542 61.972 57.345 0.142 0.000 1.286 74 W CB -0.157 29.473 29.460 0.284 0.000 1.167 74 W HN 0.519 8.797 8.180 0.516 0.212 0.469 75 R N -3.947 116.647 120.500 0.157 0.000 2.117 75 R HA -0.435 3.753 4.340 -0.296 -0.025 0.243 75 R C 2.829 179.042 176.300 -0.145 0.000 1.143 75 R CA 3.046 59.079 56.100 -0.111 0.000 0.968 75 R CB -1.493 28.756 30.300 -0.086 0.000 0.863 75 R HN -0.429 8.073 8.270 0.385 0.000 0.444 76 A N -1.430 121.364 122.820 -0.044 0.000 2.067 76 A HA -0.168 4.124 4.320 -0.046 0.000 0.219 76 A C 0.511 178.042 177.584 -0.089 0.000 1.158 76 A CA 2.050 54.064 52.037 -0.038 0.000 0.661 76 A CB -0.637 18.380 19.000 0.028 0.000 0.801 76 A HN -0.318 7.766 8.150 0.039 0.089 0.452 77 A N -1.255 121.478 122.820 -0.146 0.000 1.887 77 A HA -0.103 4.147 4.320 -0.117 0.000 0.210 77 A C 1.540 178.946 177.584 -0.297 0.000 1.221 77 A CA 1.667 53.593 52.037 -0.185 0.000 0.635 77 A CB 0.685 19.578 19.000 -0.177 0.000 0.881 77 A HN 0.108 7.984 8.150 -0.147 0.185 0.456 78 N N -3.306 115.078 118.700 -0.527 0.000 2.461 78 N HA -0.019 4.467 4.740 -0.424 0.000 0.188 78 N C -0.179 175.098 175.510 -0.389 0.000 1.134 78 N CA 0.647 53.352 53.050 -0.576 0.000 0.878 78 N CB 0.798 38.606 38.487 -1.132 0.000 0.972 78 N HN 0.200 8.061 8.380 -0.682 0.109 0.456 79 G N -0.587 108.040 108.800 -0.288 0.000 2.351 79 G HA2 -0.380 3.504 3.960 -0.144 0.000 0.297 79 G HA3 -0.380 3.486 3.960 -0.157 0.000 0.297 79 G C -0.709 174.078 174.900 -0.189 0.000 1.054 79 G CA 0.572 45.560 45.100 -0.186 0.000 1.123 79 G HN 0.013 7.972 8.290 -0.282 0.162 0.512 80 K N -1.230 119.047 120.400 -0.205 0.000 2.118 80 K HA 0.112 4.340 4.320 -0.152 0.000 0.240 80 K C 0.629 177.145 176.600 -0.141 0.000 1.035 80 K CA -1.781 54.409 56.287 -0.161 0.000 0.899 80 K CB 0.831 33.267 32.500 -0.106 0.000 1.085 80 K HN -0.109 7.783 8.250 -0.218 0.227 0.498 81 S N -0.517 115.096 115.700 -0.144 0.000 2.595 81 S HA -0.163 4.250 4.470 -0.096 0.000 0.235 81 S C 0.077 174.577 174.600 -0.165 0.000 0.974 81 S CA 1.143 59.264 58.200 -0.131 0.000 0.942 81 S CB 0.176 63.302 63.200 -0.123 0.000 0.766 81 S HN 0.403 8.628 8.310 -0.142 0.000 0.536 82 G N -0.862 107.787 108.800 -0.251 0.000 2.894 82 G HA2 -0.281 3.391 3.960 -0.481 0.000 0.247 82 G HA3 -0.281 3.599 3.960 -0.133 0.000 0.247 82 G C -1.002 173.641 174.900 -0.430 0.000 1.442 82 G CA -0.274 44.630 45.100 -0.327 0.000 0.897 82 G HN -0.717 7.328 8.290 -0.253 0.093 0.550 83 F N -1.665 118.249 119.950 -0.061 0.000 2.173 83 F HA 0.240 4.911 4.527 -0.148 -0.233 0.280 83 F C 1.022 176.797 175.800 -0.042 0.000 1.175 83 F CA 0.084 58.040 58.000 -0.073 0.000 1.166 83 F CB 1.175 40.170 39.000 -0.008 0.000 1.589 83 F HN -0.002 8.342 8.300 0.074 0.000 0.513 84 K N -1.357 119.164 120.400 0.202 0.000 3.045 84 K HA -0.161 4.233 4.320 0.044 -0.047 0.355 84 K C -0.175 176.482 176.600 0.095 0.000 1.033 84 K CA 0.492 56.834 56.287 0.091 0.000 1.253 84 K CB 1.040 33.578 32.500 0.063 0.000 1.198 84 K HN -0.213 8.085 8.250 0.283 0.122 0.487 85 Q N -1.553 118.287 119.800 0.066 0.000 2.394 85 Q HA 0.114 4.494 4.340 0.067 0.000 0.273 85 Q C -1.094 174.936 176.000 0.050 0.000 1.089 85 Q CA -0.523 55.313 55.803 0.056 0.000 0.812 85 Q CB 2.092 30.851 28.738 0.036 0.000 1.353 85 Q HN 0.137 8.439 8.270 0.054 0.000 0.438 86 G N 0.000 108.827 108.800 0.044 0.000 5.446 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 3.980 3.960 0.034 0.000 0.244 86 G CA 0.000 45.121 45.100 0.034 0.000 0.502 86 G HN 0.000 8.318 8.290 0.046 0.000 0.925