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 2ofh_1_X DATA FIRST_RESID 6 DATA SEQUENCE PLKTQQMQVG GMDCTSCKLK IEGSLERLKG VAEASVTVAT GRLTVTYDPK DATA SEQUENCE QVSEITIQER IAALGYTLAE P 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 6 P HA 0.000 4.434 4.420 0.024 0.000 0.000 6 P C 0.000 177.325 177.300 0.041 0.000 0.000 6 P CA 0.000 63.116 63.100 0.026 0.000 0.000 6 P CB 0.000 31.712 31.700 0.020 0.000 0.000 7 L N -1.627 119.625 121.223 0.049 0.000 2.307 7 L HA 0.341 4.836 4.340 0.106 -0.091 0.282 7 L C -0.547 176.373 176.870 0.083 0.000 1.051 7 L CA -0.800 54.090 54.840 0.083 0.000 0.804 7 L CB 0.855 42.963 42.059 0.082 0.000 1.197 7 L HN -0.590 7.662 8.230 0.037 0.000 0.431 8 K N 1.991 122.481 120.400 0.149 0.000 2.172 8 K HA 0.165 4.519 4.320 0.056 0.000 0.276 8 K C -0.823 175.758 176.600 -0.030 0.000 1.013 8 K CA -0.681 55.671 56.287 0.109 0.000 0.913 8 K CB 1.709 34.332 32.500 0.204 0.000 1.055 8 K HN 0.191 8.591 8.250 0.249 0.000 0.461 9 T N 3.089 117.595 114.554 -0.080 0.000 2.907 9 T HA 0.557 4.933 4.350 -0.260 -0.181 0.284 9 T C -0.388 174.198 174.700 -0.191 0.000 1.004 9 T CA -0.942 61.057 62.100 -0.167 0.000 1.063 9 T CB 1.035 69.844 68.868 -0.098 0.000 0.992 9 T HN 0.110 8.332 8.240 -0.029 0.000 0.483 10 Q N 6.251 125.894 119.800 -0.262 0.000 2.386 10 Q HA 0.370 4.630 4.340 -0.132 0.000 0.274 10 Q C -2.929 172.966 176.000 -0.174 0.000 1.011 10 Q CA -0.423 55.240 55.803 -0.233 0.000 0.867 10 Q CB 3.792 32.275 28.738 -0.426 0.000 1.409 10 Q HN 0.689 8.785 8.270 -0.291 0.000 0.395 11 Q N 3.184 122.925 119.800 -0.098 0.000 2.356 11 Q HA 0.878 5.359 4.340 -0.083 -0.191 0.270 11 Q C -1.005 174.972 176.000 -0.039 0.000 1.058 11 Q CA -1.612 54.149 55.803 -0.069 0.000 0.802 11 Q CB 3.205 31.910 28.738 -0.054 0.000 1.303 11 Q HN 0.256 8.483 8.270 -0.072 0.000 0.444 12 M N -0.331 119.252 119.600 -0.029 0.000 2.613 12 M HA 0.461 5.007 4.480 -0.001 -0.066 0.301 12 M C -1.799 174.495 176.300 -0.010 0.000 1.205 12 M CA -0.978 54.317 55.300 -0.009 0.000 0.950 12 M CB 3.685 36.287 32.600 0.004 0.000 1.585 12 M HN 0.608 8.875 8.290 -0.039 0.000 0.490 13 Q N -0.283 119.517 119.800 -0.001 0.000 2.214 13 Q HA 0.672 5.150 4.340 -0.008 -0.143 0.251 13 Q C -1.362 174.640 176.000 0.003 0.000 0.936 13 Q CA -1.079 54.724 55.803 -0.001 0.000 0.894 13 Q CB 3.255 31.995 28.738 0.003 0.000 1.252 13 Q HN 0.282 8.445 8.270 0.006 0.111 0.448 14 V N 2.151 122.065 119.914 -0.000 0.000 2.888 14 V HA 0.344 4.604 4.120 0.013 -0.132 0.309 14 V C -0.653 175.450 176.094 0.014 0.000 1.114 14 V CA -1.387 60.913 62.300 -0.001 0.000 0.940 14 V CB 3.403 35.204 31.823 -0.037 0.000 1.021 14 V HN 0.699 8.808 8.190 -0.005 0.079 0.426 15 G N 3.197 112.029 108.800 0.053 0.000 2.777 15 G HA2 0.023 4.022 3.960 0.066 0.000 0.211 15 G HA3 0.023 4.060 3.960 0.129 0.000 0.211 15 G C -0.296 174.689 174.900 0.141 0.000 1.149 15 G CA 0.594 45.752 45.100 0.097 0.000 0.785 15 G HN 0.629 8.959 8.290 0.066 0.000 0.536 16 G N -1.808 107.042 108.800 0.084 0.000 4.636 16 G HA2 -0.074 3.941 3.960 0.093 0.000 0.212 16 G HA3 -0.074 4.167 3.960 0.469 0.000 0.212 16 G C -1.056 173.627 174.900 -0.363 0.000 0.829 16 G CA 0.407 45.552 45.100 0.075 0.000 0.833 16 G HN -0.284 7.996 8.290 -0.017 0.000 0.510 17 M N 1.841 121.206 119.600 -0.391 0.000 2.628 17 M HA -0.188 3.989 4.480 -0.504 0.000 0.326 17 M C -0.521 175.674 176.300 -0.177 0.000 1.613 17 M CA -0.911 54.178 55.300 -0.352 0.000 1.387 17 M CB -1.531 30.921 32.600 -0.245 0.000 1.761 17 M HN -0.183 7.958 8.290 -0.249 0.000 0.459 18 D N 4.410 124.722 120.400 -0.145 0.000 2.335 18 D HA -0.171 4.441 4.640 -0.047 0.000 0.236 18 D C 0.210 176.468 176.300 -0.071 0.000 1.297 18 D CA 0.977 54.935 54.000 -0.070 0.000 0.906 18 D CB 2.524 43.308 40.800 -0.026 0.000 1.164 18 D HN -0.258 7.965 8.370 -0.195 0.030 0.469 19 C N -0.944 118.331 119.300 -0.042 0.000 2.664 19 C HA -0.096 4.338 4.460 -0.044 0.000 0.285 19 C C 1.763 176.738 174.990 -0.025 0.000 1.386 19 C CA 2.205 61.202 59.018 -0.035 0.000 1.753 19 C CB 1.109 28.834 27.740 -0.026 0.000 2.115 19 C HN 0.186 8.398 8.230 -0.029 0.000 0.577 20 T N 2.797 117.342 114.554 -0.014 0.000 2.701 20 T HA -0.383 3.964 4.350 -0.006 0.000 0.265 20 T C 0.346 175.045 174.700 -0.003 0.000 1.032 20 T CA 3.756 65.852 62.100 -0.006 0.000 1.158 20 T CB 0.145 69.014 68.868 0.001 0.000 0.854 20 T HN -0.351 8.007 8.240 -0.014 -0.125 0.463 21 S N -1.141 114.557 115.700 -0.002 0.000 2.708 21 S HA 0.285 4.755 4.470 -0.000 0.000 0.141 21 S C -2.111 172.488 174.600 -0.002 0.000 1.349 21 S CA 0.675 58.878 58.200 0.004 0.000 1.206 21 S CB 0.205 63.415 63.200 0.018 0.000 1.603 21 S HN 0.231 8.977 8.310 -0.005 -0.439 0.415 22 C N -0.353 118.928 119.300 -0.033 0.000 4.957 22 C HA 0.086 4.504 4.460 -0.070 0.000 0.458 22 C C -0.517 174.415 174.990 -0.096 0.000 0.924 22 C CA 0.905 59.873 59.018 -0.084 0.000 2.440 22 C CB 2.217 29.869 27.740 -0.148 0.000 2.982 22 C HN -0.013 8.198 8.230 -0.032 0.000 0.375 23 K N 2.502 122.857 120.400 -0.075 0.000 2.044 23 K HA -0.353 3.921 4.320 -0.076 0.000 0.210 23 K C 1.556 178.130 176.600 -0.044 0.000 1.049 23 K CA 3.559 59.809 56.287 -0.061 0.000 0.927 23 K CB -0.636 31.836 32.500 -0.047 0.000 0.713 23 K HN -0.394 7.815 8.250 -0.067 0.000 0.443 24 L N -3.343 117.862 121.223 -0.031 0.000 2.013 24 L HA -0.335 3.995 4.340 -0.017 0.000 0.212 24 L C 2.201 179.062 176.870 -0.014 0.000 1.073 24 L CA 3.028 57.857 54.840 -0.018 0.000 0.753 24 L CB -0.980 41.073 42.059 -0.010 0.000 0.890 24 L HN -0.480 7.732 8.230 -0.030 0.000 0.432 25 K N -2.120 118.271 120.400 -0.015 0.000 2.283 25 K HA -0.281 4.043 4.320 0.007 0.000 0.202 25 K C 1.824 178.422 176.600 -0.004 0.000 1.048 25 K CA 2.790 59.077 56.287 -0.001 0.000 0.948 25 K CB -0.700 31.808 32.500 0.013 0.000 0.742 25 K HN -0.271 7.885 8.250 -0.022 0.081 0.458 26 I N -0.029 120.527 120.570 -0.024 0.000 2.201 26 I HA -0.380 3.786 4.170 -0.007 0.000 0.233 26 I C 2.096 178.207 176.117 -0.010 0.000 1.067 26 I CA 1.919 63.208 61.300 -0.019 0.000 1.354 26 I CB -0.909 37.067 38.000 -0.040 0.000 1.108 26 I HN -0.566 7.585 8.210 -0.038 0.036 0.411 27 E N 0.345 120.536 120.200 -0.016 0.000 2.058 27 E HA -0.403 3.940 4.350 -0.012 0.000 0.194 27 E C 2.532 179.129 176.600 -0.005 0.000 0.997 27 E CA 3.303 59.696 56.400 -0.013 0.000 0.801 27 E CB -0.072 29.617 29.700 -0.018 0.000 0.746 27 E HN -0.076 8.269 8.360 -0.025 0.000 0.450 28 G N -3.963 104.835 108.800 -0.004 0.000 3.026 28 G HA2 -0.065 4.059 3.960 0.001 0.000 0.208 28 G HA3 -0.065 3.895 3.960 0.000 0.000 0.208 28 G C 0.135 175.038 174.900 0.005 0.000 1.169 28 G CA 0.565 45.666 45.100 0.000 0.000 0.788 28 G HN -0.346 7.940 8.290 -0.006 0.000 0.533 29 S N 1.223 116.927 115.700 0.007 0.000 2.412 29 S HA -0.058 4.419 4.470 0.011 0.000 0.223 29 S C 1.587 176.194 174.600 0.012 0.000 1.048 29 S CA 2.228 60.435 58.200 0.011 0.000 0.954 29 S CB 0.889 64.098 63.200 0.015 0.000 0.840 29 S HN -0.225 7.889 8.310 0.004 0.198 0.503 30 L N 0.833 122.064 121.223 0.013 0.000 2.081 30 L HA -0.404 3.949 4.340 0.022 0.000 0.212 30 L C 2.674 179.553 176.870 0.016 0.000 1.080 30 L CA 3.199 58.049 54.840 0.017 0.000 0.754 30 L CB -0.533 41.535 42.059 0.016 0.000 0.893 30 L HN -0.589 7.647 8.230 0.010 0.000 0.433 31 E N -1.940 118.267 120.200 0.011 0.000 2.118 31 E HA -0.317 4.039 4.350 0.011 0.000 0.195 31 E C 1.387 177.994 176.600 0.011 0.000 0.992 31 E CA 2.642 59.048 56.400 0.010 0.000 0.804 31 E CB -0.343 29.360 29.700 0.006 0.000 0.741 31 E HN -0.584 7.781 8.360 0.008 0.000 0.458 32 R N -4.135 116.371 120.500 0.011 0.000 2.297 32 R HA -0.002 4.343 4.340 0.009 0.000 0.197 32 R C -0.494 175.813 176.300 0.012 0.000 0.943 32 R CA -0.016 56.090 56.100 0.010 0.000 1.038 32 R CB -0.035 30.271 30.300 0.009 0.000 0.957 32 R HN -0.423 7.740 8.270 0.010 0.113 0.484 33 L N -1.436 119.797 121.223 0.015 0.000 2.490 33 L HA -0.108 4.241 4.340 0.015 0.000 0.245 33 L C -0.306 176.575 176.870 0.019 0.000 1.185 33 L CA 0.157 55.008 54.840 0.018 0.000 0.813 33 L CB 0.464 42.537 42.059 0.022 0.000 1.233 33 L HN -0.565 7.461 8.230 0.016 0.214 0.489 34 K N -0.361 120.050 120.400 0.019 0.000 2.295 34 K HA 0.279 4.609 4.320 0.018 0.000 0.239 34 K C 1.115 177.730 176.600 0.025 0.000 0.991 34 K CA -1.518 54.780 56.287 0.018 0.000 0.845 34 K CB 1.641 34.147 32.500 0.011 0.000 1.197 34 K HN 0.358 8.620 8.250 0.019 0.000 0.441 35 G N 0.686 109.501 108.800 0.025 0.000 2.396 35 G HA2 -0.432 3.539 3.960 0.018 0.000 0.242 35 G HA3 -0.432 3.706 3.960 0.016 -0.169 0.242 35 G C -1.141 173.800 174.900 0.069 0.000 1.069 35 G CA 1.098 46.215 45.100 0.028 0.000 0.633 35 G HN 0.368 8.671 8.290 0.021 0.000 0.517 36 V N 0.722 120.686 119.914 0.084 0.000 2.567 36 V HA -0.081 4.134 4.120 0.159 0.000 0.289 36 V C -2.221 173.910 176.094 0.061 0.000 1.049 36 V CA -0.513 61.851 62.300 0.107 0.000 0.969 36 V CB 1.427 33.316 31.823 0.109 0.000 0.995 36 V HN -0.585 7.506 8.190 0.061 0.135 0.471 37 A N 6.638 129.489 122.820 0.052 0.000 2.530 37 A HA 0.364 4.699 4.320 0.025 0.000 0.214 37 A C -0.605 176.988 177.584 0.014 0.000 1.352 37 A CA 0.217 52.272 52.037 0.030 0.000 1.035 37 A CB 1.854 20.873 19.000 0.030 0.000 1.296 37 A HN 0.519 8.707 8.150 0.063 0.000 0.563 38 E N -2.083 118.120 120.200 0.006 0.000 2.336 38 E HA 0.324 4.669 4.350 -0.008 0.000 0.267 38 E C -2.149 174.436 176.600 -0.024 0.000 0.906 38 E CA -1.381 55.011 56.400 -0.012 0.000 0.781 38 E CB 4.070 33.756 29.700 -0.022 0.000 1.261 38 E HN -0.432 7.935 8.360 0.012 0.000 0.436 39 A N 1.129 123.933 122.820 -0.028 0.000 2.564 39 A HA 0.220 4.570 4.320 -0.059 -0.065 0.291 39 A C -1.702 175.860 177.584 -0.037 0.000 1.102 39 A CA -0.046 51.968 52.037 -0.040 0.000 0.660 39 A CB 2.707 21.690 19.000 -0.029 0.000 1.283 39 A HN 0.260 8.395 8.150 -0.024 0.000 0.430 40 S N -2.024 113.651 115.700 -0.042 0.000 2.606 40 S HA 0.305 4.917 4.470 -0.032 -0.161 0.290 40 S C -1.308 173.268 174.600 -0.041 0.000 1.103 40 S CA 0.242 58.420 58.200 -0.037 0.000 0.870 40 S CB 3.009 66.189 63.200 -0.033 0.000 1.077 40 S HN 0.548 8.727 8.310 -0.050 0.101 0.448 41 V N -0.217 119.673 119.914 -0.039 0.000 2.881 41 V HA 0.054 4.147 4.120 -0.046 0.000 0.303 41 V C -0.681 175.390 176.094 -0.039 0.000 1.070 41 V CA -0.133 62.141 62.300 -0.043 0.000 1.074 41 V CB 0.367 32.162 31.823 -0.048 0.000 1.012 41 V HN 0.836 9.426 8.190 -0.036 -0.422 0.482 42 T N 5.985 120.515 114.554 -0.039 0.000 3.466 42 T HA 0.264 4.595 4.350 -0.031 0.000 0.297 42 T C 0.535 175.214 174.700 -0.035 0.000 1.640 42 T CA -0.604 61.476 62.100 -0.034 0.000 1.631 42 T CB 0.305 69.154 68.868 -0.031 0.000 0.928 42 T HN 0.426 8.544 8.240 -0.043 0.095 0.688 43 V N 4.096 123.987 119.914 -0.038 0.000 2.469 43 V HA -0.433 3.658 4.120 -0.049 0.000 0.251 43 V C 1.923 177.999 176.094 -0.030 0.000 1.064 43 V CA 3.095 65.371 62.300 -0.041 0.000 1.066 43 V CB -0.234 31.564 31.823 -0.043 0.000 0.667 43 V HN 0.091 8.258 8.190 -0.038 0.000 0.461 44 A N -1.871 120.934 122.820 -0.024 0.000 2.277 44 A HA -0.073 4.237 4.320 -0.016 0.000 0.208 44 A C 0.109 177.684 177.584 -0.016 0.000 1.202 44 A CA 2.412 54.438 52.037 -0.018 0.000 0.762 44 A CB -1.067 17.923 19.000 -0.016 0.000 0.770 44 A HN 0.288 8.398 8.150 -0.025 0.025 0.487 45 T N -3.329 111.214 114.554 -0.018 0.000 3.326 45 T HA 0.050 4.393 4.350 -0.011 0.000 0.302 45 T C -0.875 173.816 174.700 -0.016 0.000 0.908 45 T CA -0.089 62.002 62.100 -0.015 0.000 0.933 45 T CB 0.862 69.722 68.868 -0.015 0.000 1.194 45 T HN -0.627 7.499 8.240 -0.023 0.100 0.585 46 G N 2.877 111.664 108.800 -0.021 0.000 2.359 46 G HA2 -0.520 3.417 3.960 -0.037 0.000 0.298 46 G HA3 -0.520 3.430 3.960 -0.017 0.000 0.298 46 G C -1.673 173.211 174.900 -0.026 0.000 1.030 46 G CA 0.908 45.993 45.100 -0.025 0.000 1.149 46 G HN -0.264 7.891 8.290 -0.025 0.120 0.512 47 R N -1.961 118.519 120.500 -0.032 0.000 2.771 47 R HA 0.694 5.149 4.340 -0.027 -0.131 0.274 47 R C -1.793 174.483 176.300 -0.040 0.000 0.987 47 R CA -1.723 54.358 56.100 -0.031 0.000 0.908 47 R CB 4.816 35.100 30.300 -0.027 0.000 1.213 47 R HN -0.121 8.029 8.270 -0.036 0.099 0.468 48 L N 0.983 122.182 121.223 -0.040 0.000 2.385 48 L HA 0.396 4.707 4.340 -0.048 0.000 0.273 48 L C -1.645 175.193 176.870 -0.054 0.000 0.990 48 L CA -0.762 54.050 54.840 -0.046 0.000 0.821 48 L CB 3.964 45.998 42.059 -0.042 0.000 1.279 48 L HN 0.213 8.423 8.230 -0.034 0.000 0.412 49 T N 5.949 120.466 114.554 -0.062 0.000 2.829 49 T HA 0.755 5.230 4.350 -0.098 -0.184 0.282 49 T C -0.805 173.835 174.700 -0.100 0.000 0.990 49 T CA 0.066 62.116 62.100 -0.084 0.000 1.028 49 T CB 1.137 69.962 68.868 -0.072 0.000 0.951 49 T HN 0.674 8.881 8.240 -0.055 0.000 0.460 50 V N 1.454 121.272 119.914 -0.161 0.000 3.040 50 V HA 0.537 4.685 4.120 -0.115 -0.097 0.312 50 V C -2.129 173.806 176.094 -0.266 0.000 1.115 50 V CA -2.861 59.327 62.300 -0.187 0.000 0.998 50 V CB 3.442 35.150 31.823 -0.192 0.000 1.042 50 V HN 1.101 9.171 8.190 -0.200 0.000 0.433 51 T N 4.239 118.685 114.554 -0.180 0.000 2.815 51 T HA 0.713 5.080 4.350 -0.300 -0.197 0.289 51 T C -1.118 173.568 174.700 -0.024 0.000 1.000 51 T CA -1.018 60.983 62.100 -0.164 0.000 0.958 51 T CB 1.293 70.117 68.868 -0.074 0.000 0.944 51 T HN 0.547 8.603 8.240 -0.106 0.121 0.442 52 Y N 3.617 123.916 120.300 -0.002 0.000 2.429 52 Y HA 0.472 5.021 4.550 -0.001 0.000 0.342 52 Y C -2.524 173.376 175.900 -0.001 0.000 1.004 52 Y CA -4.738 53.361 58.100 -0.001 0.000 1.075 52 Y CB 1.889 40.349 38.460 -0.001 0.000 1.214 52 Y HN 0.887 9.088 8.280 -0.130 0.000 0.455 53 D N 1.603 122.105 120.400 0.171 0.000 2.347 53 D HA 0.408 5.099 4.640 0.085 0.000 0.235 53 D C -0.199 176.105 176.300 0.006 0.000 1.149 53 D CA -3.601 50.444 54.000 0.076 0.000 0.850 53 D CB 1.913 42.743 40.800 0.050 0.000 1.061 53 D HN 0.614 8.972 8.370 0.156 0.105 0.487 54 P HA 0.287 4.608 4.420 -0.166 0.000 0.258 54 P C -0.600 176.665 177.300 -0.059 0.000 1.559 54 P CA -0.141 62.905 63.100 -0.089 0.000 0.855 54 P CB -0.764 30.887 31.700 -0.081 0.000 1.594 55 K N -1.591 118.787 120.400 -0.037 0.000 2.314 55 K HA -0.083 4.223 4.320 -0.025 0.000 0.198 55 K C 0.859 177.441 176.600 -0.031 0.000 1.045 55 K CA 1.457 57.729 56.287 -0.026 0.000 0.988 55 K CB 0.765 33.258 32.500 -0.012 0.000 0.783 55 K HN 0.012 8.124 8.250 -0.028 0.121 0.484 56 Q N -2.816 116.960 119.800 -0.040 0.000 1.841 56 Q HA -0.001 4.320 4.340 -0.032 0.000 0.150 56 Q C -0.960 175.011 176.000 -0.049 0.000 0.511 56 Q CA 0.183 55.964 55.803 -0.035 0.000 0.798 56 Q CB 2.799 31.524 28.738 -0.021 0.000 0.961 56 Q HN -0.205 8.036 8.270 -0.050 0.000 0.280 57 V N -3.365 116.520 119.914 -0.048 0.000 2.715 57 V HA 0.483 4.564 4.120 -0.065 0.000 0.310 57 V C -1.400 174.641 176.094 -0.089 0.000 1.054 57 V CA -2.084 60.183 62.300 -0.055 0.000 0.928 57 V CB 2.622 34.431 31.823 -0.023 0.000 1.007 57 V HN -0.367 7.802 8.190 -0.036 0.000 0.437 58 S N 2.944 118.564 115.700 -0.133 0.000 3.865 58 S HA 0.233 4.540 4.470 -0.272 0.000 0.182 58 S C 1.017 175.559 174.600 -0.097 0.000 1.141 58 S CA 0.259 58.278 58.200 -0.302 0.000 1.257 58 S CB 0.486 63.334 63.200 -0.586 0.000 1.779 58 S HN -0.011 8.237 8.310 -0.104 0.000 0.816 59 E N 4.395 124.535 120.200 -0.099 0.000 2.171 59 E HA -0.276 4.298 4.350 0.231 -0.085 0.197 59 E C 2.176 178.809 176.600 0.054 0.000 0.997 59 E CA 3.270 59.721 56.400 0.086 0.000 0.810 59 E CB -1.004 28.733 29.700 0.061 0.000 0.738 59 E HN 0.458 8.650 8.360 -0.280 0.000 0.467 60 I N -1.364 119.212 120.570 0.009 0.000 2.091 60 I HA -0.488 3.690 4.170 0.014 0.000 0.240 60 I C 1.970 178.103 176.117 0.028 0.000 1.046 60 I CA 3.181 64.488 61.300 0.011 0.000 1.306 60 I CB -1.673 36.322 38.000 -0.008 0.000 1.018 60 I HN 0.029 8.204 8.210 -0.027 0.018 0.404 61 T N 0.835 115.411 114.554 0.036 0.000 2.714 61 T HA -0.353 4.217 4.350 0.033 -0.200 0.268 61 T C 2.370 177.100 174.700 0.051 0.000 1.036 61 T CA 3.720 65.847 62.100 0.045 0.000 1.148 61 T CB -0.249 68.657 68.868 0.064 0.000 0.856 61 T HN -0.403 7.853 8.240 0.027 0.000 0.462 62 I N -0.529 120.080 120.570 0.064 0.000 2.867 62 I HA -0.158 4.039 4.170 0.045 0.000 0.265 62 I C 1.129 177.276 176.117 0.049 0.000 1.162 62 I CA 2.123 63.457 61.300 0.057 0.000 1.471 62 I CB -0.499 37.543 38.000 0.070 0.000 1.123 62 I HN -0.432 7.669 8.210 0.078 0.155 0.440 63 Q N 1.710 121.538 119.800 0.048 0.000 2.050 63 Q HA -0.382 3.984 4.340 0.044 0.000 0.202 63 Q C 2.259 178.281 176.000 0.038 0.000 0.980 63 Q CA 4.179 60.007 55.803 0.041 0.000 0.840 63 Q CB -0.027 28.732 28.738 0.034 0.000 0.898 63 Q HN 0.218 8.427 8.270 0.051 0.092 0.424 64 E N -1.329 118.891 120.200 0.032 0.000 2.070 64 E HA -0.467 3.899 4.350 0.027 0.000 0.197 64 E C 2.488 179.110 176.600 0.036 0.000 1.004 64 E CA 2.904 59.322 56.400 0.029 0.000 0.805 64 E CB -0.549 29.166 29.700 0.024 0.000 0.744 64 E HN 0.495 8.767 8.360 0.031 0.107 0.451 65 R N -0.721 119.801 120.500 0.038 0.000 2.073 65 R HA -0.137 4.226 4.340 0.038 0.000 0.229 65 R C 1.933 178.266 176.300 0.054 0.000 1.120 65 R CA 1.752 57.876 56.100 0.040 0.000 0.967 65 R CB -0.431 29.888 30.300 0.031 0.000 0.862 65 R HN -0.804 7.488 8.270 0.037 0.000 0.436 66 I N -1.643 118.962 120.570 0.059 0.000 2.286 66 I HA -0.341 3.888 4.170 0.097 0.000 0.245 66 I C 1.178 177.367 176.117 0.121 0.000 1.104 66 I CA 3.332 64.686 61.300 0.089 0.000 1.397 66 I CB 0.363 38.405 38.000 0.070 0.000 1.072 66 I HN 0.060 8.187 8.210 0.049 0.113 0.417 67 A N -0.390 122.478 122.820 0.079 0.000 1.969 67 A HA -0.096 4.395 4.320 0.066 -0.131 0.218 67 A C 2.280 179.895 177.584 0.052 0.000 1.169 67 A CA 2.391 54.464 52.037 0.061 0.000 0.635 67 A CB -0.442 18.582 19.000 0.040 0.000 0.810 67 A HN 0.043 8.230 8.150 0.063 0.000 0.445 68 A N -3.150 119.701 122.820 0.053 0.000 2.248 68 A HA -0.105 4.234 4.320 0.031 0.000 0.210 68 A C 0.641 178.262 177.584 0.061 0.000 1.174 68 A CA 1.899 53.963 52.037 0.045 0.000 0.750 68 A CB -0.572 18.451 19.000 0.038 0.000 0.780 68 A HN -0.159 8.022 8.150 0.052 0.000 0.478 69 L N -5.583 115.703 121.223 0.105 0.000 2.858 69 L HA 0.072 4.477 4.340 0.108 0.000 0.251 69 L C 0.092 176.997 176.870 0.059 0.000 1.149 69 L CA -0.752 54.184 54.840 0.160 0.000 0.955 69 L CB 0.565 42.808 42.059 0.307 0.000 1.289 69 L HN -0.786 7.323 8.230 0.120 0.194 0.542 70 G N -2.412 106.376 108.800 -0.019 0.000 2.157 70 G HA2 -0.354 3.548 3.960 -0.098 0.000 0.248 70 G HA3 -0.354 3.445 3.960 -0.269 0.000 0.248 70 G C -0.035 174.703 174.900 -0.270 0.000 0.979 70 G CA 0.409 45.406 45.100 -0.173 0.000 0.650 70 G HN -0.406 7.786 8.290 0.032 0.117 0.529 71 Y N 0.096 120.399 120.300 0.004 0.000 2.480 71 Y HA 0.288 4.840 4.550 0.004 0.000 0.323 71 Y C -0.769 175.134 175.900 0.006 0.000 1.267 71 Y CA -1.503 56.599 58.100 0.005 0.000 1.336 71 Y CB 1.544 40.007 38.460 0.004 0.000 1.361 71 Y HN -0.531 7.833 8.280 0.213 0.044 0.518 72 T N -1.145 113.529 114.554 0.199 0.000 2.918 72 T HA 0.343 4.743 4.350 0.083 0.000 0.286 72 T C -1.191 173.563 174.700 0.090 0.000 1.026 72 T CA -1.595 60.570 62.100 0.107 0.000 1.031 72 T CB 1.230 70.144 68.868 0.077 0.000 1.046 72 T HN 0.143 8.540 8.240 0.263 0.000 0.479 73 L N -3.227 118.032 121.223 0.060 0.000 2.393 73 L HA 0.875 5.373 4.340 0.036 -0.136 0.260 73 L C -1.386 175.505 176.870 0.035 0.000 1.002 73 L CA -1.527 53.339 54.840 0.042 0.000 0.818 73 L CB 4.214 46.297 42.059 0.041 0.000 1.369 73 L HN 0.084 8.347 8.230 0.054 0.000 0.412 74 A N 1.139 123.976 122.820 0.028 0.000 2.984 74 A HA 0.371 4.707 4.320 0.027 0.000 0.320 74 A C -1.459 176.139 177.584 0.024 0.000 1.142 74 A CA 0.004 52.056 52.037 0.025 0.000 0.772 74 A CB 1.223 20.235 19.000 0.021 0.000 1.195 74 A HN 0.783 8.855 8.150 0.023 0.092 0.459 75 E N 3.753 123.973 120.200 0.033 0.000 2.259 75 E HA 0.141 4.508 4.350 0.029 0.000 0.281 75 E C -1.899 174.725 176.600 0.041 0.000 1.037 75 E CA -3.616 52.808 56.400 0.041 0.000 0.854 75 E CB 0.705 30.447 29.700 0.070 0.000 1.051 75 E HN 0.130 8.513 8.360 0.037 0.000 0.409 76 P HA 0.000 4.438 4.420 0.029 0.000 0.000 76 P CA 0.000 63.120 63.100 0.033 0.000 0.000 76 P CB 0.000 31.713 31.700 0.021 0.000 0.000