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 2k6x_1_A DATA FIRST_RESID 25 DATA SEQUENCE GSHMPQIERR IKKLISLGKK KGYITYEDID KAFPPDFEGF DTNLIERIHE DATA SEQUENCE ELEKHGINIV ENEPEEEEIS AG 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.000 25 G HA3 0.000 3.981 3.960 0.035 0.000 0.000 25 G C 0.000 174.928 174.900 0.047 0.000 0.000 25 G CA 0.000 45.123 45.100 0.039 0.000 0.000 26 S N -0.002 115.735 115.700 0.063 0.000 2.921 26 S HA 0.090 4.595 4.470 0.059 0.000 0.315 26 S C -0.859 173.828 174.600 0.145 0.000 1.087 26 S CA -1.001 57.246 58.200 0.079 0.000 0.877 26 S CB 1.670 64.912 63.200 0.071 0.000 1.340 26 S HN -0.532 7.816 8.310 0.064 0.000 0.622 27 H N 0.868 119.945 119.070 0.011 0.000 2.794 27 H HA -0.128 4.434 4.556 0.010 0.000 0.334 27 H C -1.673 173.661 175.328 0.011 0.000 1.154 27 H CA 0.774 56.828 56.048 0.010 0.000 1.129 27 H CB -0.414 29.353 29.762 0.008 0.000 1.600 27 H HN 0.132 8.486 8.280 0.123 0.000 0.410 28 M N 2.293 121.829 119.600 -0.107 0.000 2.126 28 M HA 0.391 4.817 4.480 -0.091 0.000 0.217 28 M C -2.542 173.690 176.300 -0.113 0.000 0.873 28 M CA -1.426 53.821 55.300 -0.089 0.000 0.707 28 M CB -0.083 32.507 32.600 -0.017 0.000 1.515 28 M HN -0.222 8.020 8.290 -0.080 0.000 0.369 29 P HA 0.006 4.609 4.420 -0.097 -0.241 0.221 29 P C 0.906 178.165 177.300 -0.069 0.000 1.150 29 P CA 1.407 64.432 63.100 -0.124 0.000 0.800 29 P CB 0.287 31.892 31.700 -0.159 0.000 0.787 30 Q N -4.706 115.057 119.800 -0.062 0.000 2.224 30 Q HA -0.271 4.049 4.340 -0.034 0.000 0.203 30 Q C 1.152 177.139 176.000 -0.022 0.000 0.970 30 Q CA 2.467 58.249 55.803 -0.035 0.000 0.865 30 Q CB -1.045 27.677 28.738 -0.026 0.000 0.922 30 Q HN 0.329 8.514 8.270 -0.078 0.038 0.445 31 I N 0.465 121.022 120.570 -0.022 0.000 2.202 31 I HA -0.456 3.711 4.170 -0.006 0.000 0.242 31 I C 1.944 178.052 176.117 -0.016 0.000 1.091 31 I CA 2.183 63.475 61.300 -0.013 0.000 1.368 31 I CB -0.711 37.282 38.000 -0.011 0.000 1.058 31 I HN -0.567 7.480 8.210 -0.032 0.143 0.410 32 E N -0.659 119.532 120.200 -0.015 0.000 2.058 32 E HA -0.459 3.892 4.350 0.001 0.000 0.194 32 E C 2.600 179.182 176.600 -0.030 0.000 0.997 32 E CA 3.487 59.882 56.400 -0.008 0.000 0.801 32 E CB -0.439 29.268 29.700 0.012 0.000 0.746 32 E HN -0.293 8.055 8.360 -0.020 0.000 0.450 33 R N -3.125 117.358 120.500 -0.028 0.000 2.075 33 R HA -0.220 4.094 4.340 -0.043 0.000 0.232 33 R C 2.372 178.653 176.300 -0.032 0.000 1.126 33 R CA 1.778 57.858 56.100 -0.034 0.000 0.963 33 R CB -0.820 29.464 30.300 -0.027 0.000 0.858 33 R HN -0.596 7.659 8.270 -0.025 0.000 0.435 34 R N 0.045 120.534 120.500 -0.019 0.000 2.096 34 R HA -0.271 4.071 4.340 0.002 0.000 0.235 34 R C 2.410 178.700 176.300 -0.017 0.000 1.127 34 R CA 3.410 59.508 56.100 -0.003 0.000 0.968 34 R CB -0.291 30.021 30.300 0.020 0.000 0.861 34 R HN -0.190 7.998 8.270 -0.017 0.072 0.440 35 I N -0.243 120.307 120.570 -0.034 0.000 2.163 35 I HA -0.540 3.600 4.170 -0.049 0.000 0.243 35 I C 1.775 177.853 176.117 -0.065 0.000 1.085 35 I CA 4.088 65.357 61.300 -0.051 0.000 1.347 35 I CB -0.360 37.607 38.000 -0.056 0.000 1.044 35 I HN 0.239 8.420 8.210 -0.031 0.010 0.408 36 K N -1.103 119.249 120.400 -0.080 0.000 2.097 36 K HA -0.265 3.993 4.320 -0.103 0.000 0.205 36 K C 2.726 179.290 176.600 -0.059 0.000 1.050 36 K CA 2.094 58.326 56.287 -0.092 0.000 0.938 36 K CB -0.925 31.503 32.500 -0.121 0.000 0.718 36 K HN -0.705 7.497 8.250 -0.079 0.000 0.442 37 K N 0.322 120.697 120.400 -0.042 0.000 2.057 37 K HA -0.274 4.030 4.320 -0.028 0.000 0.207 37 K C 2.508 179.096 176.600 -0.020 0.000 1.049 37 K CA 3.248 59.519 56.287 -0.025 0.000 0.931 37 K CB -0.178 32.315 32.500 -0.012 0.000 0.714 37 K HN -0.190 7.962 8.250 -0.042 0.073 0.440 38 L N -0.984 120.226 121.223 -0.022 0.000 2.017 38 L HA -0.340 3.993 4.340 -0.010 0.000 0.208 38 L C 2.167 179.019 176.870 -0.031 0.000 1.073 38 L CA 3.168 57.993 54.840 -0.025 0.000 0.745 38 L CB -0.281 41.754 42.059 -0.040 0.000 0.894 38 L HN 0.127 8.135 8.230 -0.026 0.206 0.432 39 I N -1.695 118.853 120.570 -0.038 0.000 2.315 39 I HA -0.482 3.674 4.170 -0.023 0.000 0.248 39 I C 1.763 177.867 176.117 -0.021 0.000 1.117 39 I CA 2.996 64.278 61.300 -0.030 0.000 1.404 39 I CB -0.510 37.467 38.000 -0.038 0.000 1.071 39 I HN -0.170 8.013 8.210 -0.046 0.000 0.419 40 S N 0.689 116.373 115.700 -0.027 0.000 2.368 40 S HA -0.312 4.144 4.470 -0.023 0.000 0.224 40 S C 2.355 176.944 174.600 -0.017 0.000 1.029 40 S CA 3.702 61.887 58.200 -0.024 0.000 0.988 40 S CB -0.313 62.870 63.200 -0.027 0.000 0.838 40 S HN -0.351 7.831 8.310 -0.033 0.108 0.462 41 L N 0.589 121.804 121.223 -0.014 0.000 2.046 41 L HA -0.324 4.010 4.340 -0.010 0.000 0.208 41 L C 1.984 178.852 176.870 -0.003 0.000 1.077 41 L CA 2.695 57.530 54.840 -0.008 0.000 0.747 41 L CB -0.390 41.668 42.059 -0.002 0.000 0.896 41 L HN 0.399 8.515 8.230 -0.015 0.104 0.432 42 G N -2.309 106.491 108.800 0.001 0.000 2.408 42 G HA2 -0.375 3.601 3.960 0.026 0.000 0.217 42 G HA3 -0.375 3.601 3.960 0.026 0.000 0.217 42 G C 1.073 175.978 174.900 0.009 0.000 1.150 42 G CA 1.903 47.013 45.100 0.018 0.000 0.776 42 G HN -0.219 8.068 8.290 -0.005 0.000 0.542 43 K N 0.718 121.116 120.400 -0.004 0.000 2.097 43 K HA -0.236 4.072 4.320 -0.019 0.000 0.205 43 K C 2.131 178.707 176.600 -0.040 0.000 1.050 43 K CA 2.089 58.364 56.287 -0.020 0.000 0.938 43 K CB -0.150 32.340 32.500 -0.017 0.000 0.718 43 K HN -0.316 7.827 8.250 -0.005 0.103 0.442 44 K N -1.873 118.509 120.400 -0.030 0.000 2.057 44 K HA -0.214 4.084 4.320 -0.038 0.000 0.206 44 K C 2.666 179.242 176.600 -0.040 0.000 1.050 44 K CA 2.472 58.739 56.287 -0.033 0.000 0.935 44 K CB -0.001 32.486 32.500 -0.023 0.000 0.715 44 K HN 0.011 8.050 8.250 -0.021 0.198 0.439 45 K N -4.676 115.707 120.400 -0.028 0.000 2.148 45 K HA -0.177 4.133 4.320 -0.017 0.000 0.204 45 K C 0.889 177.451 176.600 -0.063 0.000 1.050 45 K CA 0.885 57.159 56.287 -0.020 0.000 0.942 45 K CB 0.510 33.019 32.500 0.015 0.000 0.724 45 K HN 0.008 8.055 8.250 -0.017 0.193 0.446 46 G N -3.679 105.051 108.800 -0.116 0.000 4.332 46 G HA2 -0.128 3.643 3.960 -0.315 0.000 0.198 46 G HA3 -0.128 3.595 3.960 -0.395 0.000 0.198 46 G C -2.027 172.610 174.900 -0.438 0.000 1.460 46 G CA -0.064 44.840 45.100 -0.327 0.000 0.900 46 G HN 0.069 8.110 8.290 -0.076 0.203 0.325 47 Y N 0.546 120.850 120.300 0.008 0.000 2.468 47 Y HA 0.266 4.822 4.550 0.010 0.000 0.342 47 Y C -1.147 174.759 175.900 0.010 0.000 1.021 47 Y CA -1.286 56.821 58.100 0.011 0.000 1.079 47 Y CB 2.837 41.307 38.460 0.016 0.000 1.226 47 Y HN -0.807 7.671 8.280 0.072 -0.155 0.460 48 I N -0.521 120.152 120.570 0.172 0.000 2.243 48 I HA 0.138 4.353 4.170 0.075 0.000 0.297 48 I C -0.937 175.244 176.117 0.107 0.000 1.161 48 I CA -1.008 60.352 61.300 0.100 0.000 1.298 48 I CB -1.817 36.221 38.000 0.064 0.000 1.475 48 I HN 0.388 8.713 8.210 0.191 0.000 0.561 49 T N 7.476 122.095 114.554 0.108 0.000 2.916 49 T HA 0.500 5.135 4.350 0.112 -0.217 0.305 49 T C -0.218 174.554 174.700 0.119 0.000 1.119 49 T CA -1.550 60.617 62.100 0.113 0.000 1.008 49 T CB 3.439 72.368 68.868 0.102 0.000 1.129 49 T HN -0.509 7.789 8.240 0.097 0.000 0.480 50 Y N 4.982 125.297 120.300 0.024 0.000 2.165 50 Y HA -0.524 4.031 4.550 0.009 0.000 0.286 50 Y C 1.099 177.017 175.900 0.029 0.000 1.155 50 Y CA 5.294 63.407 58.100 0.023 0.000 1.164 50 Y CB 0.601 39.084 38.460 0.039 0.000 0.978 50 Y HN 0.748 9.183 8.280 0.259 0.000 0.513 51 E N -2.233 118.073 120.200 0.176 0.000 2.152 51 E HA -0.337 4.053 4.350 0.068 0.000 0.192 51 E C 1.699 178.318 176.600 0.033 0.000 0.983 51 E CA 2.960 59.413 56.400 0.088 0.000 0.818 51 E CB -0.515 29.244 29.700 0.098 0.000 0.758 51 E HN 0.291 8.790 8.360 0.233 0.000 0.467 52 D N -0.647 119.787 120.400 0.056 0.000 2.219 52 D HA -0.203 4.485 4.640 0.080 0.000 0.205 52 D C 2.272 178.588 176.300 0.027 0.000 0.970 52 D CA 3.906 57.947 54.000 0.069 0.000 0.851 52 D CB -0.271 40.604 40.800 0.126 0.000 0.943 52 D HN -0.079 8.215 8.370 0.078 0.123 0.488 53 I N -0.438 120.118 120.570 -0.025 0.000 2.252 53 I HA -0.544 3.613 4.170 -0.021 0.000 0.245 53 I C 1.387 177.479 176.117 -0.042 0.000 1.102 53 I CA 3.933 65.198 61.300 -0.058 0.000 1.385 53 I CB -0.126 37.783 38.000 -0.151 0.000 1.064 53 I HN -0.188 7.992 8.210 -0.033 0.010 0.414 54 D N -0.697 119.650 120.400 -0.088 0.000 2.149 54 D HA -0.253 4.352 4.640 -0.059 0.000 0.198 54 D C 2.667 178.983 176.300 0.027 0.000 0.990 54 D CA 3.578 57.543 54.000 -0.058 0.000 0.839 54 D CB -0.027 40.720 40.800 -0.088 0.000 0.948 54 D HN -0.540 7.673 8.370 -0.140 0.073 0.460 55 K N -2.499 117.921 120.400 0.034 0.000 2.366 55 K HA -0.148 4.209 4.320 0.061 0.000 0.198 55 K C 0.613 177.263 176.600 0.084 0.000 1.044 55 K CA 1.522 57.846 56.287 0.060 0.000 0.973 55 K CB -0.740 31.794 32.500 0.056 0.000 0.767 55 K HN -0.212 7.936 8.250 0.018 0.113 0.475 56 A N -2.766 120.100 122.820 0.077 0.000 2.119 56 A HA -0.116 4.234 4.320 0.051 0.000 0.216 56 A C -0.473 177.169 177.584 0.096 0.000 1.152 56 A CA 0.373 52.449 52.037 0.066 0.000 0.708 56 A CB -0.182 18.839 19.000 0.036 0.000 0.805 56 A HN -0.935 7.067 8.150 0.058 0.183 0.460 57 F N 1.133 121.074 119.950 -0.016 0.000 2.629 57 F HA -0.236 4.404 4.527 0.019 -0.102 0.377 57 F C -2.060 173.752 175.800 0.020 0.000 1.101 57 F CA -1.410 56.589 58.000 -0.002 0.000 1.301 57 F CB 0.875 39.852 39.000 -0.038 0.000 1.062 57 F HN -0.902 7.378 8.300 0.245 0.167 0.583 58 P HA 0.245 3.381 4.420 -2.140 0.000 0.280 58 P C -2.648 174.468 177.300 -0.307 0.000 1.244 58 P CA -1.501 61.061 63.100 -0.897 0.000 0.784 58 P CB -0.633 30.674 31.700 -0.656 0.000 0.913 59 P HA 0.292 4.715 4.420 0.005 0.000 0.325 59 P C -1.151 176.208 177.300 0.099 0.000 1.298 59 P CA -1.424 61.702 63.100 0.044 0.000 0.771 59 P CB 1.288 33.062 31.700 0.124 0.000 1.389 60 D N -2.098 118.365 120.400 0.105 0.000 2.342 60 D HA 0.068 4.702 4.640 -0.009 0.000 0.221 60 D C 0.147 176.489 176.300 0.070 0.000 1.101 60 D CA -0.211 53.816 54.000 0.044 0.000 0.837 60 D CB 0.565 41.373 40.800 0.012 0.000 0.938 60 D HN 0.073 8.504 8.370 0.102 0.000 0.508 61 F N -1.550 118.393 119.950 -0.013 0.000 2.571 61 F HA -0.031 4.502 4.527 0.010 0.000 0.384 61 F C -0.052 175.765 175.800 0.028 0.000 1.058 61 F CA -0.455 57.560 58.000 0.025 0.000 1.200 61 F CB 0.280 39.336 39.000 0.094 0.000 1.077 61 F HN -0.611 7.917 8.300 0.540 0.096 0.558 62 E N 3.339 123.464 120.200 -0.126 0.000 2.299 62 E HA -0.159 4.012 4.350 -0.299 0.000 0.193 62 E C -0.052 176.457 176.600 -0.150 0.000 0.998 62 E CA 0.903 57.186 56.400 -0.195 0.000 0.851 62 E CB 0.181 29.833 29.700 -0.080 0.000 0.795 62 E HN 0.284 8.651 8.360 0.012 0.000 0.492 63 G N -3.033 105.795 108.800 0.048 0.000 2.742 63 G HA2 0.076 4.133 3.960 0.162 0.000 0.296 63 G HA3 0.076 4.114 3.960 0.130 0.000 0.296 63 G C -2.260 172.915 174.900 0.457 0.000 1.436 63 G CA -0.584 44.633 45.100 0.196 0.000 0.928 63 G HN -0.920 7.414 8.290 0.148 0.045 0.520 64 F N 1.551 121.706 119.950 0.341 0.000 2.404 64 F HA 0.193 4.872 4.527 0.254 0.000 0.354 64 F C -1.375 174.509 175.800 0.140 0.000 1.122 64 F CA -0.558 57.592 58.000 0.251 0.000 1.080 64 F CB 1.554 40.674 39.000 0.200 0.000 1.131 64 F HN 0.065 8.681 8.300 0.527 0.000 0.471 65 D N 7.435 127.670 120.400 -0.275 0.000 2.787 65 D HA 0.332 4.977 4.640 0.008 0.000 0.246 65 D C -0.325 175.841 176.300 -0.223 0.000 1.150 65 D CA -0.400 53.525 54.000 -0.126 0.000 0.864 65 D CB 3.810 44.580 40.800 -0.050 0.000 1.481 65 D HN 0.218 8.236 8.370 -0.587 0.000 0.509 66 T N 2.850 117.359 114.554 -0.074 0.000 2.833 66 T HA -0.446 3.863 4.350 -0.067 0.000 0.269 66 T C 1.110 175.792 174.700 -0.030 0.000 1.054 66 T CA 4.448 66.524 62.100 -0.039 0.000 1.135 66 T CB 0.221 69.106 68.868 0.028 0.000 0.869 66 T HN 0.429 8.670 8.240 0.003 0.000 0.466 67 N N 1.049 119.736 118.700 -0.021 0.000 2.166 67 N HA -0.259 4.640 4.740 0.006 -0.155 0.186 67 N C 2.097 177.598 175.510 -0.015 0.000 1.019 67 N CA 3.220 56.266 53.050 -0.006 0.000 0.856 67 N CB -0.619 37.870 38.487 0.003 0.000 0.993 67 N HN 0.076 8.433 8.380 -0.015 0.014 0.426 68 L N -0.127 121.064 121.223 -0.054 0.000 2.079 68 L HA -0.263 4.057 4.340 -0.033 0.000 0.210 68 L C 0.991 177.839 176.870 -0.036 0.000 1.081 68 L CA 3.101 57.903 54.840 -0.063 0.000 0.752 68 L CB -0.466 41.519 42.059 -0.125 0.000 0.896 68 L HN -0.234 7.822 8.230 -0.079 0.127 0.433 69 I N -2.194 118.357 120.570 -0.032 0.000 2.179 69 I HA -0.532 3.694 4.170 0.093 0.000 0.242 69 I C 2.190 178.424 176.117 0.195 0.000 1.088 69 I CA 2.966 64.316 61.300 0.082 0.000 1.357 69 I CB -1.390 36.663 38.000 0.088 0.000 1.051 69 I HN -0.636 7.418 8.210 -0.083 0.106 0.409 70 E N -0.659 119.610 120.200 0.115 0.000 2.152 70 E HA -0.286 4.167 4.350 0.172 0.000 0.192 70 E C 2.429 179.098 176.600 0.115 0.000 0.983 70 E CA 2.715 59.188 56.400 0.121 0.000 0.818 70 E CB -0.474 29.256 29.700 0.051 0.000 0.758 70 E HN -0.569 7.826 8.360 0.058 0.000 0.467 71 R N -1.010 119.529 120.500 0.064 0.000 2.115 71 R HA -0.165 4.204 4.340 0.048 0.000 0.226 71 R C 2.643 178.963 176.300 0.032 0.000 1.100 71 R CA 1.334 57.459 56.100 0.042 0.000 0.980 71 R CB -0.769 29.543 30.300 0.019 0.000 0.875 71 R HN 0.180 8.273 8.270 0.046 0.205 0.445 72 I N -0.116 120.458 120.570 0.006 0.000 2.179 72 I HA -0.504 3.632 4.170 -0.057 0.000 0.242 72 I C 1.684 177.747 176.117 -0.090 0.000 1.088 72 I CA 4.202 65.458 61.300 -0.073 0.000 1.357 72 I CB -0.340 37.568 38.000 -0.154 0.000 1.051 72 I HN 0.618 8.733 8.210 0.019 0.107 0.409 73 H N -1.611 117.478 119.070 0.030 0.000 2.423 73 H HA -0.324 4.251 4.556 0.032 0.000 0.297 73 H C 2.442 177.785 175.328 0.025 0.000 1.075 73 H CA 4.605 60.669 56.048 0.027 0.000 1.342 73 H CB -0.128 29.643 29.762 0.014 0.000 1.395 73 H HN -0.637 7.706 8.280 0.105 0.000 0.530 74 E N -0.405 119.875 120.200 0.134 0.000 2.047 74 E HA -0.341 4.060 4.350 0.085 0.000 0.191 74 E C 2.226 178.872 176.600 0.076 0.000 0.987 74 E CA 3.098 59.550 56.400 0.087 0.000 0.799 74 E CB -0.681 29.058 29.700 0.065 0.000 0.752 74 E HN -0.045 8.396 8.360 0.136 0.000 0.449 75 E N -0.291 119.952 120.200 0.072 0.000 2.209 75 E HA -0.306 4.125 4.350 0.136 0.000 0.196 75 E C 2.370 179.022 176.600 0.087 0.000 0.993 75 E CA 2.603 59.061 56.400 0.097 0.000 0.819 75 E CB -0.388 29.354 29.700 0.069 0.000 0.745 75 E HN -0.291 8.106 8.360 0.061 0.000 0.477 76 L N -1.034 120.218 121.223 0.047 0.000 2.042 76 L HA -0.222 4.335 4.340 0.023 -0.203 0.210 76 L C 1.608 178.515 176.870 0.062 0.000 1.076 76 L CA 3.467 58.331 54.840 0.039 0.000 0.749 76 L CB -0.238 41.837 42.059 0.025 0.000 0.893 76 L HN 0.113 8.158 8.230 0.037 0.207 0.432 77 E N -2.180 118.062 120.200 0.069 0.000 2.042 77 E HA -0.194 4.187 4.350 0.053 0.000 0.189 77 E C 2.246 178.879 176.600 0.054 0.000 0.974 77 E CA 2.269 58.703 56.400 0.058 0.000 0.806 77 E CB -0.160 29.572 29.700 0.053 0.000 0.769 77 E HN -0.460 7.839 8.360 0.075 0.106 0.451 78 K N -2.831 117.603 120.400 0.056 0.000 2.103 78 K HA -0.167 4.163 4.320 0.017 0.000 0.204 78 K C 1.547 178.172 176.600 0.043 0.000 1.052 78 K CA 2.297 58.604 56.287 0.033 0.000 0.945 78 K CB -0.169 32.342 32.500 0.018 0.000 0.722 78 K HN 0.218 8.505 8.250 0.061 0.000 0.443 79 H N -2.301 116.773 119.070 0.006 0.000 2.520 79 H HA 0.041 4.599 4.556 0.002 0.000 0.279 79 H C 0.463 175.793 175.328 0.003 0.000 0.990 79 H CA 0.091 56.141 56.048 0.003 0.000 1.288 79 H CB 1.654 31.415 29.762 -0.001 0.000 1.446 79 H HN -0.438 7.828 8.280 0.168 0.115 0.538 80 G N -1.199 107.692 108.800 0.151 0.000 2.130 80 G HA2 -0.402 3.703 3.960 0.066 0.000 0.216 80 G HA3 -0.402 3.611 3.960 0.088 0.000 0.216 80 G C -1.034 173.896 174.900 0.050 0.000 0.999 80 G CA -0.042 45.110 45.100 0.086 0.000 0.686 80 G HN -0.230 8.053 8.290 0.136 0.088 0.515 81 I N 0.088 120.674 120.570 0.026 0.000 2.517 81 I HA -0.172 3.980 4.170 -0.030 0.000 0.285 81 I C -1.411 174.703 176.117 -0.006 0.000 1.106 81 I CA 0.150 61.438 61.300 -0.020 0.000 1.402 81 I CB 0.958 38.920 38.000 -0.063 0.000 1.399 81 I HN -0.836 7.401 8.210 0.046 0.000 0.535 82 N N 8.859 127.557 118.700 -0.002 0.000 2.411 82 N HA -0.078 4.673 4.740 0.019 0.000 0.259 82 N C -1.498 174.019 175.510 0.012 0.000 1.103 82 N CA 0.445 53.502 53.050 0.012 0.000 0.954 82 N CB 0.495 38.992 38.487 0.016 0.000 1.085 82 N HN 0.095 8.469 8.380 -0.009 0.000 0.485 83 I N 2.156 122.738 120.570 0.020 0.000 2.743 83 I HA 0.047 4.351 4.170 0.039 -0.110 0.292 83 I C -2.396 173.753 176.117 0.053 0.000 1.343 83 I CA -1.054 60.264 61.300 0.030 0.000 1.038 83 I CB 3.739 41.740 38.000 0.001 0.000 1.311 83 I HN -0.007 8.218 8.210 0.025 0.000 0.426 84 V N 7.348 127.304 119.914 0.071 0.000 2.732 84 V HA 0.301 4.461 4.120 0.067 0.000 0.310 84 V C -0.028 176.125 176.094 0.098 0.000 1.053 84 V CA -2.466 59.878 62.300 0.073 0.000 0.957 84 V CB 3.707 35.565 31.823 0.058 0.000 1.018 84 V HN 0.848 8.952 8.190 0.077 0.132 0.452 85 E N 5.546 125.794 120.200 0.080 0.000 2.250 85 E HA -0.160 4.256 4.350 0.111 0.000 0.192 85 E C 0.270 176.898 176.600 0.046 0.000 0.986 85 E CA 1.594 58.035 56.400 0.069 0.000 0.849 85 E CB 0.131 29.847 29.700 0.027 0.000 0.797 85 E HN 0.695 9.091 8.360 0.061 0.000 0.482 86 N N -4.806 113.911 118.700 0.028 0.000 2.967 86 N HA -0.249 4.485 4.740 -0.010 0.000 0.218 86 N C -1.260 174.245 175.510 -0.009 0.000 0.870 86 N CA 1.406 54.458 53.050 0.004 0.000 1.030 86 N CB -0.071 38.423 38.487 0.012 0.000 1.027 86 N HN -0.035 8.363 8.380 0.030 0.000 0.603 87 E N 0.369 120.563 120.200 -0.011 0.000 2.289 87 E HA 0.277 4.613 4.350 -0.022 0.000 0.278 87 E C -2.027 174.562 176.600 -0.018 0.000 1.032 87 E CA -2.297 54.090 56.400 -0.022 0.000 0.854 87 E CB 0.551 30.228 29.700 -0.038 0.000 1.046 87 E HN 0.001 8.206 8.360 -0.005 0.152 0.409 88 P HA 0.112 4.525 4.420 -0.013 0.000 0.235 88 P C -1.598 175.692 177.300 -0.017 0.000 1.765 88 P CA -0.009 63.081 63.100 -0.016 0.000 1.034 88 P CB -1.185 30.505 31.700 -0.016 0.000 1.984 89 E N 0.510 120.700 120.200 -0.017 0.000 2.403 89 E HA -0.115 4.222 4.350 -0.022 0.000 0.188 89 E C -0.627 175.965 176.600 -0.013 0.000 1.056 89 E CA -0.461 55.928 56.400 -0.019 0.000 0.892 89 E CB -0.345 29.339 29.700 -0.026 0.000 1.049 89 E HN -0.074 8.217 8.360 -0.015 0.060 0.465 90 E N 0.128 120.323 120.200 -0.010 0.000 2.916 90 E HA 0.078 4.424 4.350 -0.006 0.000 0.217 90 E C -0.982 175.614 176.600 -0.007 0.000 1.100 90 E CA -0.459 55.937 56.400 -0.006 0.000 0.891 90 E CB -0.409 29.290 29.700 -0.002 0.000 1.311 90 E HN -0.144 8.099 8.360 -0.010 0.112 0.421 91 E N 3.212 123.407 120.200 -0.008 0.000 2.383 91 E HA 0.218 4.563 4.350 -0.007 0.000 0.275 91 E C -1.220 175.375 176.600 -0.007 0.000 0.918 91 E CA -0.304 56.091 56.400 -0.008 0.000 0.764 91 E CB 2.041 31.735 29.700 -0.010 0.000 1.252 91 E HN 0.080 8.435 8.360 -0.009 0.000 0.449 92 E N 2.129 122.325 120.200 -0.007 0.000 3.567 92 E HA 0.150 4.496 4.350 -0.006 0.000 0.207 92 E C -0.551 176.045 176.600 -0.006 0.000 1.278 92 E CA -0.170 56.226 56.400 -0.006 0.000 1.316 92 E CB 0.963 30.660 29.700 -0.005 0.000 2.414 92 E HN 0.149 8.505 8.360 -0.006 0.000 0.544 93 I N 0.475 121.042 120.570 -0.005 0.000 3.941 93 I HA 0.104 4.271 4.170 -0.005 0.000 0.335 93 I C -0.952 175.162 176.117 -0.005 0.000 1.402 93 I CA -0.074 61.224 61.300 -0.005 0.000 1.112 93 I CB 0.534 38.532 38.000 -0.004 0.000 1.043 93 I HN 0.017 8.224 8.210 -0.005 0.000 0.395 94 S N 0.592 116.289 115.700 -0.006 0.000 3.697 94 S HA -0.372 4.245 4.470 -0.007 -0.151 0.388 94 S C -0.976 173.621 174.600 -0.005 0.000 0.941 94 S CA 1.130 59.327 58.200 -0.006 0.000 1.247 94 S CB -2.024 61.172 63.200 -0.007 0.000 0.904 94 S HN 0.104 8.713 8.310 -0.006 -0.303 0.518 95 A N -1.170 121.647 122.820 -0.005 0.000 3.453 95 A HA 0.176 4.493 4.320 -0.004 0.000 0.262 95 A C -0.972 176.610 177.584 -0.004 0.000 1.026 95 A CA 0.335 52.370 52.037 -0.004 0.000 0.938 95 A CB 0.612 19.610 19.000 -0.003 0.000 1.246 95 A HN 0.130 8.277 8.150 -0.005 0.000 0.546 96 G N 0.000 108.797 108.800 -0.004 0.000 5.446 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 96 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 96 G HN 0.000 8.287 8.290 -0.005 0.000 0.925