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 2l42_1_A DATA FIRST_RESID 1 DATA SEQUENCE EKKEQVSGPP LSNMKFYLNR DADAHDSLND IDQLARLIRA NGGEVLDSKP DATA SEQUENCE RESKENVFIV SPYNHTNLPT VTPTYIKACC QSNSLLNMEN YLVPYDN 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 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 1 E C 0.000 176.596 176.600 -0.007 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 2 K N 2.267 122.663 120.400 -0.006 0.000 2.325 2 K HA 0.248 4.565 4.320 -0.005 0.000 0.203 2 K C -0.204 176.393 176.600 -0.004 0.000 1.128 2 K CA 0.245 56.530 56.287 -0.005 0.000 0.931 2 K CB 0.548 33.046 32.500 -0.003 0.000 1.125 2 K HN -0.163 8.084 8.250 -0.006 0.000 0.487 3 K N 2.114 122.511 120.400 -0.004 0.000 2.416 3 K HA -0.059 4.261 4.320 -0.001 0.000 0.283 3 K C -0.729 175.869 176.600 -0.003 0.000 1.037 3 K CA 0.115 56.401 56.287 -0.002 0.000 0.995 3 K CB 0.540 33.040 32.500 -0.001 0.000 0.938 3 K HN -0.345 7.902 8.250 -0.004 0.000 0.475 4 E N 2.586 122.786 120.200 -0.001 0.000 2.052 4 E HA -0.046 4.301 4.350 -0.005 0.000 0.283 4 E C -0.647 175.954 176.600 0.002 0.000 1.071 4 E CA -0.349 56.050 56.400 -0.001 0.000 0.851 4 E CB -0.287 29.413 29.700 0.001 0.000 1.066 4 E HN 0.224 8.584 8.360 0.001 0.000 0.396 5 Q N 3.140 122.939 119.800 -0.002 0.000 2.867 5 Q HA -0.289 4.045 4.340 -0.010 0.000 0.141 5 Q C -1.652 174.351 176.000 0.005 0.000 1.519 5 Q CA 0.543 56.347 55.803 0.001 0.000 0.471 5 Q CB -0.315 28.432 28.738 0.015 0.000 0.652 5 Q HN 0.404 8.670 8.270 -0.007 0.000 0.319 6 V N 1.760 121.673 119.914 -0.002 0.000 3.177 6 V HA 0.048 4.176 4.120 0.012 0.000 0.219 6 V C -0.228 175.871 176.094 0.007 0.000 1.344 6 V CA 0.761 63.064 62.300 0.005 0.000 1.324 6 V CB 0.959 32.782 31.823 0.000 0.000 1.165 6 V HN -0.010 8.172 8.190 -0.014 0.000 0.510 7 S N 1.603 117.296 115.700 -0.011 0.000 2.466 7 S HA -0.121 4.353 4.470 0.007 0.000 0.286 7 S C 0.685 175.288 174.600 0.006 0.000 1.221 7 S CA 0.835 59.028 58.200 -0.012 0.000 1.091 7 S CB -0.048 63.125 63.200 -0.045 0.000 0.956 7 S HN -0.263 8.033 8.310 -0.023 0.000 0.501 8 G N 5.908 114.749 108.800 0.068 0.000 2.787 8 G HA2 -0.230 3.825 3.960 0.158 0.000 0.685 8 G HA3 -0.230 3.881 3.960 0.252 0.000 0.685 8 G C -2.975 172.018 174.900 0.155 0.000 1.437 8 G CA -1.070 44.127 45.100 0.160 0.000 0.872 8 G HN -0.279 8.045 8.290 0.058 0.000 0.566 9 P HA 0.138 4.613 4.420 0.092 0.000 0.261 9 P C -1.235 176.155 177.300 0.150 0.000 1.183 9 P CA -1.087 62.091 63.100 0.130 0.000 0.761 9 P CB -0.139 31.625 31.700 0.106 0.000 0.785 10 P HA -0.075 4.401 4.420 0.094 0.000 0.223 10 P C -0.946 176.412 177.300 0.096 0.000 1.151 10 P CA 1.014 64.167 63.100 0.089 0.000 0.787 10 P CB 0.849 32.584 31.700 0.057 0.000 0.788 11 L N -5.590 115.684 121.223 0.085 0.000 2.309 11 L HA 0.471 4.861 4.340 0.082 0.000 0.261 11 L C -1.343 175.567 176.870 0.067 0.000 1.021 11 L CA -1.689 53.194 54.840 0.073 0.000 0.823 11 L CB 1.680 43.769 42.059 0.050 0.000 1.366 11 L HN -0.846 7.397 8.230 0.079 0.035 0.423 12 S N -0.255 115.478 115.700 0.055 0.000 3.385 12 S HA -0.396 4.138 4.470 0.031 -0.045 0.613 12 S C -1.407 173.207 174.600 0.022 0.000 0.653 12 S CA 0.897 59.117 58.200 0.034 0.000 1.401 12 S CB -0.478 62.735 63.200 0.022 0.000 1.031 12 S HN 0.368 8.861 8.310 0.056 -0.149 0.883 13 N N 4.933 123.640 118.700 0.013 0.000 3.341 13 N HA 0.098 4.774 4.740 -0.106 0.000 0.254 13 N C -1.071 174.410 175.510 -0.048 0.000 1.221 13 N CA 0.357 53.377 53.050 -0.050 0.000 1.272 13 N CB 0.697 39.173 38.487 -0.018 0.000 1.030 13 N HN 0.127 8.525 8.380 0.030 0.000 0.979 14 M N 0.346 119.950 119.600 0.007 0.000 2.361 14 M HA -0.021 4.474 4.480 0.025 0.000 0.274 14 M C -2.981 173.375 176.300 0.093 0.000 1.035 14 M CA 0.838 56.154 55.300 0.027 0.000 0.907 14 M CB 2.461 35.052 32.600 -0.015 0.000 1.971 14 M HN -0.303 8.014 8.290 0.044 0.000 0.494 15 K N 2.804 123.285 120.400 0.134 0.000 2.536 15 K HA 0.473 5.051 4.320 0.222 -0.125 0.269 15 K C -2.257 174.549 176.600 0.343 0.000 0.965 15 K CA -0.791 55.629 56.287 0.221 0.000 0.860 15 K CB 4.305 36.923 32.500 0.197 0.000 1.423 15 K HN -0.061 8.256 8.250 0.112 0.000 0.438 16 F N 3.367 123.448 119.950 0.219 0.000 2.623 16 F HA 0.310 4.935 4.527 0.163 0.000 0.323 16 F C -2.544 173.430 175.800 0.290 0.000 1.158 16 F CA -0.569 57.551 58.000 0.200 0.000 1.030 16 F CB 3.968 43.046 39.000 0.130 0.000 1.280 16 F HN 0.121 8.680 8.300 0.433 0.000 0.474 17 Y N 6.831 126.867 120.300 -0.439 0.000 2.388 17 Y HA 0.158 4.456 4.550 -0.420 0.000 0.328 17 Y C -2.618 172.861 175.900 -0.703 0.000 0.963 17 Y CA -1.109 56.708 58.100 -0.472 0.000 1.240 17 Y CB 1.884 40.230 38.460 -0.190 0.000 1.118 17 Y HN 0.085 8.436 8.280 0.118 0.000 0.484 18 L N 5.613 126.375 121.223 -0.769 0.000 2.573 18 L HA 0.368 4.709 4.340 -0.365 -0.220 0.260 18 L C -2.080 174.565 176.870 -0.375 0.000 0.997 18 L CA -0.752 53.733 54.840 -0.592 0.000 0.890 18 L CB 2.951 44.509 42.059 -0.834 0.000 1.179 18 L HN 0.139 7.907 8.230 -0.770 0.000 0.439 19 N N 3.079 121.639 118.700 -0.233 0.000 2.395 19 N HA -0.219 4.396 4.740 -0.208 0.000 0.246 19 N C -0.117 175.326 175.510 -0.113 0.000 1.246 19 N CA 1.757 54.708 53.050 -0.165 0.000 0.879 19 N CB 1.342 39.772 38.487 -0.094 0.000 1.098 19 N HN -0.708 7.557 8.380 -0.191 0.000 0.444 20 R N 1.954 122.409 120.500 -0.075 0.000 2.147 20 R HA -0.246 4.080 4.340 -0.024 0.000 0.209 20 R C -1.259 175.044 176.300 0.005 0.000 1.129 20 R CA 3.106 59.196 56.100 -0.017 0.000 0.914 20 R CB 0.971 31.284 30.300 0.021 0.000 0.771 20 R HN 0.397 8.606 8.270 -0.101 0.000 0.474 21 D N -7.221 113.202 120.400 0.037 0.000 4.639 21 D HA 0.043 4.699 4.640 0.027 0.000 0.187 21 D C -0.847 175.483 176.300 0.050 0.000 1.274 21 D CA 0.668 54.690 54.000 0.035 0.000 0.837 21 D CB -1.891 38.923 40.800 0.024 0.000 1.427 21 D HN -0.129 8.280 8.370 0.065 0.000 0.875 22 A N -0.679 122.191 122.820 0.085 0.000 2.275 22 A HA -0.065 4.281 4.320 0.043 0.000 0.212 22 A C 0.054 177.658 177.584 0.033 0.000 1.201 22 A CA 0.479 52.555 52.037 0.066 0.000 0.843 22 A CB -0.197 18.860 19.000 0.094 0.000 0.873 22 A HN -0.090 8.131 8.150 0.119 0.000 0.492 23 D N -5.002 115.421 120.400 0.038 0.000 3.079 23 D HA -0.329 4.324 4.640 0.022 0.000 0.214 23 D C -1.978 174.334 176.300 0.019 0.000 1.145 23 D CA 0.648 54.661 54.000 0.022 0.000 0.958 23 D CB -0.542 40.263 40.800 0.009 0.000 1.117 23 D HN 0.279 8.605 8.370 0.047 0.071 0.416 24 A N -3.472 119.369 122.820 0.035 0.000 2.555 24 A HA 0.127 4.474 4.320 0.045 0.000 0.299 24 A C -2.675 174.934 177.584 0.042 0.000 0.962 24 A CA -0.169 51.884 52.037 0.026 0.000 0.646 24 A CB 0.609 19.599 19.000 -0.017 0.000 1.327 24 A HN -0.640 7.483 8.150 0.066 0.067 0.428 25 H N -1.616 117.450 119.070 -0.007 0.000 2.817 25 H HA 0.070 4.624 4.556 -0.002 0.000 0.117 25 H C -1.038 174.280 175.328 -0.016 0.000 1.255 25 H CA 0.875 56.918 56.048 -0.008 0.000 1.086 25 H CB 1.189 30.945 29.762 -0.011 0.000 0.684 25 H HN 0.154 8.480 8.280 0.078 0.000 0.210 26 D N -1.519 118.971 120.400 0.151 0.000 2.846 26 D HA 0.181 4.849 4.640 0.046 0.000 0.200 26 D C -0.925 175.404 176.300 0.048 0.000 1.421 26 D CA 0.588 54.629 54.000 0.068 0.000 1.400 26 D CB 1.984 42.815 40.800 0.050 0.000 1.461 26 D HN 0.153 8.624 8.370 0.170 0.000 0.352 27 S N -0.598 115.131 115.700 0.048 0.000 2.570 27 S HA 0.366 4.860 4.470 0.040 0.000 0.270 27 S C -1.180 173.448 174.600 0.047 0.000 1.149 27 S CA -0.254 57.974 58.200 0.046 0.000 0.837 27 S CB 2.071 65.303 63.200 0.054 0.000 1.124 27 S HN -0.187 8.150 8.310 0.046 0.000 0.465 28 L N 0.245 121.495 121.223 0.045 0.000 2.692 28 L HA 0.210 4.578 4.340 0.046 0.000 0.175 28 L C 0.270 177.167 176.870 0.045 0.000 1.112 28 L CA 0.686 55.551 54.840 0.042 0.000 0.908 28 L CB 0.743 42.818 42.059 0.026 0.000 1.672 28 L HN 0.127 8.381 8.230 0.040 0.000 0.500 29 N N -1.659 117.059 118.700 0.030 0.000 2.368 29 N HA -0.119 4.632 4.740 0.018 0.000 0.176 29 N C 1.340 176.862 175.510 0.019 0.000 1.021 29 N CA 2.347 55.409 53.050 0.020 0.000 0.888 29 N CB 0.126 38.621 38.487 0.012 0.000 0.995 29 N HN -0.125 8.271 8.380 0.027 0.000 0.437 30 D N 0.393 120.808 120.400 0.025 0.000 2.144 30 D HA -0.131 4.517 4.640 0.014 0.000 0.199 30 D C 2.216 178.534 176.300 0.030 0.000 0.984 30 D CA 2.418 56.431 54.000 0.023 0.000 0.834 30 D CB -0.512 40.303 40.800 0.025 0.000 0.955 30 D HN 0.240 8.627 8.370 0.028 0.000 0.465 31 I N -7.369 113.236 120.570 0.058 0.000 2.423 31 I HA -0.459 3.763 4.170 0.087 0.000 0.254 31 I C 1.135 177.248 176.117 -0.007 0.000 1.151 31 I CA 2.463 63.814 61.300 0.086 0.000 1.421 31 I CB -0.855 37.291 38.000 0.243 0.000 1.079 31 I HN -0.281 7.955 8.210 0.066 0.014 0.431 32 D N -0.031 120.355 120.400 -0.023 0.000 2.182 32 D HA -0.372 4.548 4.640 -0.128 -0.357 0.201 32 D C 1.752 178.017 176.300 -0.058 0.000 0.986 32 D CA 3.588 57.548 54.000 -0.067 0.000 0.847 32 D CB -0.010 40.768 40.800 -0.037 0.000 0.942 32 D HN -0.353 7.883 8.370 0.008 0.139 0.467 33 Q N -1.096 118.687 119.800 -0.028 0.000 2.089 33 Q HA -0.238 4.088 4.340 -0.024 0.000 0.195 33 Q C 2.324 178.313 176.000 -0.019 0.000 0.963 33 Q CA 2.788 58.579 55.803 -0.020 0.000 0.834 33 Q CB 0.382 29.116 28.738 -0.007 0.000 0.906 33 Q HN -0.460 7.662 8.270 -0.013 0.140 0.452 34 L N -4.066 117.153 121.223 -0.007 0.000 2.201 34 L HA -0.096 4.248 4.340 0.006 0.000 0.212 34 L C 1.703 178.566 176.870 -0.010 0.000 1.105 34 L CA 2.725 57.569 54.840 0.006 0.000 0.775 34 L CB -0.516 41.564 42.059 0.035 0.000 0.913 34 L HN -0.782 7.449 8.230 0.002 0.000 0.440 35 A N -2.770 120.011 122.820 -0.065 0.000 2.132 35 A HA -0.104 4.168 4.320 -0.080 0.000 0.213 35 A C 1.241 178.761 177.584 -0.106 0.000 1.154 35 A CA 1.576 53.531 52.037 -0.137 0.000 0.753 35 A CB -0.206 18.556 19.000 -0.397 0.000 0.826 35 A HN 0.476 8.453 8.150 -0.072 0.130 0.469 36 R N -2.059 118.397 120.500 -0.074 0.000 2.127 36 R HA -0.325 3.978 4.340 -0.062 0.000 0.238 36 R C 1.544 177.826 176.300 -0.031 0.000 1.134 36 R CA 3.511 59.580 56.100 -0.051 0.000 0.975 36 R CB -0.424 29.855 30.300 -0.036 0.000 0.865 36 R HN -0.691 7.370 8.270 -0.066 0.170 0.447 37 L N -2.319 118.892 121.223 -0.020 0.000 2.005 37 L HA -0.226 4.112 4.340 -0.004 0.000 0.207 37 L C 1.776 178.647 176.870 0.002 0.000 1.072 37 L CA 2.849 57.687 54.840 -0.004 0.000 0.744 37 L CB -0.766 41.296 42.059 0.004 0.000 0.895 37 L HN -0.488 7.706 8.230 -0.022 0.023 0.433 38 I N -5.142 115.431 120.570 0.004 0.000 2.928 38 I HA -0.408 3.781 4.170 0.032 0.000 0.266 38 I C 1.435 177.554 176.117 0.004 0.000 1.234 38 I CA 2.123 63.435 61.300 0.021 0.000 1.483 38 I CB -0.139 37.891 38.000 0.048 0.000 1.097 38 I HN -0.498 7.710 8.210 -0.003 0.000 0.455 39 R N -0.001 120.484 120.500 -0.025 0.000 2.153 39 R HA -0.267 4.057 4.340 -0.026 0.000 0.218 39 R C 0.800 177.092 176.300 -0.013 0.000 1.072 39 R CA 2.599 58.680 56.100 -0.032 0.000 0.990 39 R CB 0.072 30.334 30.300 -0.062 0.000 0.889 39 R HN 0.187 8.198 8.270 -0.036 0.238 0.452 40 A N -2.955 119.860 122.820 -0.008 0.000 2.275 40 A HA -0.007 4.311 4.320 -0.003 0.000 0.212 40 A C 0.119 177.707 177.584 0.007 0.000 1.201 40 A CA 0.666 52.702 52.037 -0.002 0.000 0.843 40 A CB 0.052 19.049 19.000 -0.003 0.000 0.873 40 A HN -0.630 7.492 8.150 -0.010 0.022 0.492 41 N N -2.664 116.045 118.700 0.014 0.000 2.309 41 N HA -0.199 4.553 4.740 0.020 0.000 0.182 41 N C 0.816 176.340 175.510 0.023 0.000 1.018 41 N CA 1.179 54.243 53.050 0.023 0.000 0.876 41 N CB -0.482 38.026 38.487 0.035 0.000 0.972 41 N HN -0.698 7.511 8.380 0.013 0.179 0.434 42 G N -3.090 105.722 108.800 0.019 0.000 2.672 42 G HA2 -0.183 3.784 3.960 0.012 0.000 0.197 42 G HA3 -0.183 3.789 3.960 0.020 0.000 0.197 42 G C -0.115 174.795 174.900 0.017 0.000 0.995 42 G CA -0.546 44.564 45.100 0.017 0.000 0.754 42 G HN -0.555 7.719 8.290 0.017 0.027 0.505 43 G N 0.463 109.277 108.800 0.023 0.000 2.735 43 G HA2 0.141 4.111 3.960 0.017 0.000 0.192 43 G HA3 0.141 4.122 3.960 0.036 0.000 0.192 43 G C -1.431 173.481 174.900 0.020 0.000 1.547 43 G CA -0.903 44.211 45.100 0.024 0.000 1.080 43 G HN 0.325 9.130 8.290 0.028 -0.499 0.569 44 E N -1.403 118.816 120.200 0.031 0.000 2.307 44 E HA 0.204 4.565 4.350 0.019 0.000 0.280 44 E C -2.256 174.380 176.600 0.059 0.000 0.900 44 E CA -0.537 55.883 56.400 0.032 0.000 0.790 44 E CB 2.583 32.299 29.700 0.028 0.000 1.261 44 E HN -0.001 8.385 8.360 0.043 0.000 0.405 45 V N 2.371 122.304 119.914 0.031 0.000 2.668 45 V HA 0.273 4.472 4.120 0.131 0.000 0.304 45 V C -2.160 173.935 176.094 0.002 0.000 1.071 45 V CA -2.017 60.297 62.300 0.022 0.000 0.894 45 V CB 1.848 33.593 31.823 -0.131 0.000 1.008 45 V HN 0.203 8.397 8.190 0.007 0.000 0.425 46 L N 7.470 128.751 121.223 0.096 0.000 2.297 46 L HA 0.268 4.625 4.340 0.030 0.000 0.277 46 L C -1.305 175.591 176.870 0.043 0.000 1.040 46 L CA -1.348 53.541 54.840 0.081 0.000 0.867 46 L CB -0.158 42.007 42.059 0.177 0.000 1.244 46 L HN 0.202 8.561 8.230 0.215 0.000 0.433 47 D N 4.801 125.179 120.400 -0.037 0.000 2.416 47 D HA -0.067 4.606 4.640 0.054 0.000 0.240 47 D C -1.270 175.040 176.300 0.017 0.000 1.250 47 D CA 0.950 54.938 54.000 -0.020 0.000 0.967 47 D CB -0.596 40.151 40.800 -0.087 0.000 1.059 47 D HN 0.284 8.615 8.370 -0.064 0.000 0.512 48 S N 2.275 117.989 115.700 0.022 0.000 2.594 48 S HA 0.224 4.697 4.470 0.004 0.000 0.296 48 S C -1.748 172.836 174.600 -0.027 0.000 1.124 48 S CA -0.608 57.591 58.200 -0.003 0.000 1.011 48 S CB 3.119 66.319 63.200 -0.001 0.000 1.016 48 S HN -0.408 7.922 8.310 0.034 0.000 0.485 49 K N 6.002 126.393 120.400 -0.016 0.000 2.419 49 K HA 0.398 4.690 4.320 -0.046 0.000 0.244 49 K C -1.818 174.770 176.600 -0.021 0.000 1.045 49 K CA -2.343 53.930 56.287 -0.024 0.000 1.004 49 K CB -0.864 31.633 32.500 -0.004 0.000 1.376 49 K HN 0.439 8.686 8.250 -0.005 0.000 0.460 50 P HA 0.131 4.543 4.420 -0.013 0.000 0.310 50 P C -0.544 176.747 177.300 -0.014 0.000 1.309 50 P CA -1.100 61.986 63.100 -0.022 0.000 0.769 50 P CB 1.181 32.862 31.700 -0.031 0.000 1.327 51 R N -4.201 116.295 120.500 -0.007 0.000 2.521 51 R HA 0.208 4.668 4.340 0.004 -0.118 0.436 51 R C -1.283 175.020 176.300 0.005 0.000 0.917 51 R CA 0.163 56.264 56.100 0.002 0.000 1.080 51 R CB 1.279 31.583 30.300 0.006 0.000 1.530 51 R HN 0.118 8.384 8.270 -0.006 0.000 0.596 52 E N 0.153 120.354 120.200 0.002 0.000 2.158 52 E HA 0.184 4.539 4.350 0.009 0.000 0.271 52 E C -1.035 175.572 176.600 0.012 0.000 0.911 52 E CA -1.116 55.288 56.400 0.007 0.000 0.767 52 E CB 2.247 31.950 29.700 0.005 0.000 1.120 52 E HN -0.005 8.352 8.360 -0.005 0.000 0.405 53 S N 5.268 120.979 115.700 0.018 0.000 2.485 53 S HA 0.112 4.699 4.470 0.030 -0.100 0.312 53 S C 0.049 174.667 174.600 0.029 0.000 1.102 53 S CA 0.381 58.596 58.200 0.026 0.000 1.066 53 S CB -0.025 63.191 63.200 0.027 0.000 1.102 53 S HN 0.403 8.723 8.310 0.016 0.000 0.519 54 K N 5.047 125.468 120.400 0.036 0.000 2.644 54 K HA 0.144 4.487 4.320 0.037 0.000 0.198 54 K C -0.121 176.518 176.600 0.065 0.000 1.113 54 K CA -0.384 55.928 56.287 0.041 0.000 1.073 54 K CB 0.198 32.716 32.500 0.031 0.000 0.811 54 K HN -0.052 8.220 8.250 0.037 0.000 0.508 55 E N -2.698 117.551 120.200 0.082 0.000 2.660 55 E HA -0.441 3.990 4.350 0.134 0.000 0.260 55 E C -1.581 175.142 176.600 0.205 0.000 1.122 55 E CA 1.320 57.796 56.400 0.127 0.000 0.755 55 E CB -1.234 28.526 29.700 0.099 0.000 1.345 55 E HN 0.355 8.757 8.360 0.069 0.000 0.421 56 N N -3.748 115.045 118.700 0.154 0.000 2.194 56 N HA 0.012 4.967 4.740 0.357 0.000 0.231 56 N C -1.436 173.978 175.510 -0.160 0.000 1.247 56 N CA 0.082 53.205 53.050 0.122 0.000 0.884 56 N CB 1.359 39.880 38.487 0.057 0.000 1.146 56 N HN 0.157 8.553 8.380 0.093 0.040 0.516 57 V N -1.823 118.051 119.914 -0.068 0.000 2.311 57 V HA 0.249 4.167 4.120 -0.338 0.000 0.275 57 V C -1.637 174.392 176.094 -0.107 0.000 1.022 57 V CA -1.409 60.775 62.300 -0.193 0.000 0.830 57 V CB -0.193 31.577 31.823 -0.087 0.000 1.012 57 V HN -0.783 7.455 8.190 0.080 0.000 0.452 58 F N 1.791 121.721 119.950 -0.033 0.000 2.686 58 F HA 0.365 4.807 4.527 -0.141 0.000 0.311 58 F C -2.103 173.530 175.800 -0.279 0.000 1.128 58 F CA -2.376 55.566 58.000 -0.096 0.000 0.946 58 F CB 2.655 41.669 39.000 0.023 0.000 1.336 58 F HN -0.686 7.092 8.300 -0.869 0.000 0.457 59 I N 2.253 122.806 120.570 -0.028 0.000 2.389 59 I HA 0.470 4.597 4.170 -0.389 -0.191 0.288 59 I C -1.768 174.336 176.117 -0.022 0.000 0.999 59 I CA -2.239 58.923 61.300 -0.230 0.000 1.129 59 I CB 2.862 40.555 38.000 -0.511 0.000 1.288 59 I HN 0.299 8.527 8.210 0.029 0.000 0.444 60 V N 6.267 126.262 119.914 0.135 0.000 2.532 60 V HA 0.537 4.688 4.120 0.052 0.000 0.295 60 V C -1.731 174.394 176.094 0.052 0.000 1.041 60 V CA -3.199 59.181 62.300 0.134 0.000 0.926 60 V CB 2.229 34.212 31.823 0.265 0.000 0.992 60 V HN 0.191 8.404 8.190 0.208 0.102 0.457 61 S N 4.543 120.194 115.700 -0.081 0.000 2.672 61 S HA 0.500 4.942 4.470 -0.047 0.000 0.276 61 S C -1.900 172.695 174.600 -0.007 0.000 1.207 61 S CA -3.042 55.054 58.200 -0.173 0.000 1.002 61 S CB -0.449 62.279 63.200 -0.788 0.000 0.998 61 S HN 0.110 8.352 8.310 -0.113 0.000 0.542 62 P HA -0.051 4.702 4.420 0.156 -0.240 0.263 62 P C -1.160 176.306 177.300 0.278 0.000 1.195 62 P CA 0.504 63.718 63.100 0.190 0.000 0.762 62 P CB -0.098 31.750 31.700 0.246 0.000 0.799 63 Y N -1.953 118.411 120.300 0.107 0.000 4.929 63 Y HA -0.440 4.204 4.550 0.158 0.000 0.253 63 Y C -1.598 174.398 175.900 0.161 0.000 0.946 63 Y CA 1.811 59.992 58.100 0.135 0.000 1.905 63 Y CB -1.081 37.447 38.460 0.113 0.000 1.400 63 Y HN 0.213 8.573 8.280 0.133 0.000 0.531 64 N N 0.347 119.186 118.700 0.231 0.000 2.401 64 N HA 0.018 4.870 4.740 0.186 0.000 0.255 64 N C -0.390 175.257 175.510 0.227 0.000 1.110 64 N CA 0.255 53.409 53.050 0.173 0.000 0.949 64 N CB 0.644 39.145 38.487 0.024 0.000 1.110 64 N HN -0.588 7.812 8.380 0.166 0.080 0.490 65 H N 4.311 123.422 119.070 0.067 0.000 2.581 65 H HA -0.005 4.565 4.556 0.024 0.000 0.369 65 H C 0.006 175.357 175.328 0.038 0.000 1.351 65 H CA 0.101 56.176 56.048 0.044 0.000 1.434 65 H CB 0.990 30.782 29.762 0.051 0.000 1.558 65 H HN 0.160 8.645 8.280 0.341 0.000 0.608 66 T N 0.219 114.837 114.554 0.106 0.000 1.137 66 T HA -0.270 4.076 4.350 -0.005 0.000 0.704 66 T C -0.614 174.078 174.700 -0.012 0.000 0.977 66 T CA -0.128 61.998 62.100 0.045 0.000 3.728 66 T CB 0.214 69.141 68.868 0.100 0.000 2.113 66 T HN 0.127 8.398 8.240 0.052 0.000 0.377 67 N N 2.843 121.487 118.700 -0.093 0.000 2.434 67 N HA 0.014 4.670 4.740 -0.140 0.000 0.196 67 N C 0.097 175.219 175.510 -0.646 0.000 1.183 67 N CA 0.504 53.416 53.050 -0.230 0.000 0.849 67 N CB 0.209 38.659 38.487 -0.062 0.000 0.992 67 N HN 0.296 8.629 8.380 -0.077 0.000 0.460 68 L N -1.139 119.872 121.223 -0.354 0.000 2.023 68 L HA 0.121 4.175 4.340 -0.476 0.000 0.205 68 L C -0.873 175.800 176.870 -0.329 0.000 1.073 68 L CA 2.491 57.128 54.840 -0.339 0.000 0.745 68 L CB -0.468 41.539 42.059 -0.088 0.000 0.900 68 L HN -0.807 7.220 8.230 -0.165 0.104 0.435 69 P HA 0.145 4.477 4.420 -0.147 0.000 0.302 69 P C -1.152 176.041 177.300 -0.178 0.000 1.301 69 P CA -0.385 62.608 63.100 -0.179 0.000 0.745 69 P CB 1.441 32.979 31.700 -0.270 0.000 1.331 70 T N -2.925 111.550 114.554 -0.131 0.000 2.900 70 T HA 0.420 4.746 4.350 -0.041 0.000 0.303 70 T C -1.102 173.540 174.700 -0.097 0.000 1.142 70 T CA -0.798 61.258 62.100 -0.073 0.000 1.007 70 T CB 3.536 72.388 68.868 -0.026 0.000 1.156 70 T HN -0.335 7.809 8.240 -0.160 0.000 0.490 71 V N -2.088 117.765 119.914 -0.102 0.000 3.158 71 V HA 0.653 4.747 4.120 -0.044 0.000 0.315 71 V C -1.237 174.816 176.094 -0.069 0.000 1.148 71 V CA -3.174 59.075 62.300 -0.086 0.000 1.042 71 V CB 3.070 34.790 31.823 -0.172 0.000 1.101 71 V HN 0.408 8.535 8.190 -0.105 0.000 0.448 72 T N -2.494 112.082 114.554 0.036 0.000 2.910 72 T HA 0.358 4.690 4.350 -0.030 0.000 0.293 72 T C 0.057 174.753 174.700 -0.008 0.000 1.015 72 T CA -2.078 60.040 62.100 0.030 0.000 1.094 72 T CB -0.456 68.472 68.868 0.100 0.000 0.968 72 T HN -0.373 7.933 8.240 0.111 0.000 0.521 73 P HA -0.003 4.298 4.420 -0.198 0.000 0.217 73 P C 1.159 178.526 177.300 0.111 0.000 1.151 73 P CA 2.512 65.580 63.100 -0.054 0.000 0.828 73 P CB -0.034 31.635 31.700 -0.052 0.000 0.788 74 T N -1.386 113.216 114.554 0.079 0.000 2.996 74 T HA -0.333 4.062 4.350 0.076 0.000 0.271 74 T C 1.556 176.321 174.700 0.109 0.000 1.126 74 T CA 2.723 64.868 62.100 0.074 0.000 1.103 74 T CB -0.142 68.736 68.868 0.016 0.000 0.870 74 T HN 0.073 8.336 8.240 0.040 0.000 0.528 75 Y N 2.479 122.799 120.300 0.034 0.000 2.228 75 Y HA -0.465 4.108 4.550 0.039 0.000 0.285 75 Y C 1.082 177.023 175.900 0.067 0.000 1.178 75 Y CA 3.416 61.545 58.100 0.050 0.000 1.202 75 Y CB -0.375 38.117 38.460 0.055 0.000 0.974 75 Y HN -0.653 7.595 8.280 0.248 0.182 0.527 76 I N -2.247 118.475 120.570 0.253 0.000 2.163 76 I HA -0.565 3.737 4.170 0.221 0.000 0.243 76 I C 2.041 178.189 176.117 0.052 0.000 1.085 76 I CA 3.068 64.473 61.300 0.176 0.000 1.347 76 I CB -1.442 36.666 38.000 0.181 0.000 1.044 76 I HN -0.432 7.932 8.210 0.293 0.023 0.408 77 K N -1.310 119.108 120.400 0.031 0.000 2.152 77 K HA -0.389 3.932 4.320 0.003 0.000 0.206 77 K C 2.295 178.863 176.600 -0.053 0.000 1.048 77 K CA 3.221 59.505 56.287 -0.006 0.000 0.933 77 K CB -0.405 32.093 32.500 -0.003 0.000 0.721 77 K HN -0.169 8.030 8.250 0.059 0.086 0.447 78 A N -1.902 120.848 122.820 -0.117 0.000 2.044 78 A HA -0.025 4.220 4.320 -0.125 0.000 0.213 78 A C 2.153 179.600 177.584 -0.228 0.000 1.169 78 A CA 2.257 54.181 52.037 -0.188 0.000 0.724 78 A CB -0.576 18.262 19.000 -0.270 0.000 0.840 78 A HN -0.664 7.280 8.150 -0.118 0.136 0.463 79 C N -1.700 117.457 119.300 -0.239 0.000 2.485 79 C HA -0.176 4.322 4.460 -0.175 -0.144 0.278 79 C C 1.416 176.392 174.990 -0.024 0.000 1.356 79 C CA 2.237 61.175 59.018 -0.135 0.000 1.747 79 C CB 0.215 27.967 27.740 0.019 0.000 2.001 79 C HN 0.491 8.392 8.230 -0.210 0.203 0.501 80 C N -1.790 117.503 119.300 -0.010 0.000 2.504 80 C HA -0.199 4.273 4.460 0.021 0.000 0.279 80 C C 1.546 176.531 174.990 -0.009 0.000 1.358 80 C CA 3.289 62.312 59.018 0.007 0.000 1.747 80 C CB 0.384 28.135 27.740 0.019 0.000 2.037 80 C HN 0.698 8.809 8.230 -0.020 0.107 0.503 81 Q N -1.403 118.381 119.800 -0.026 0.000 2.200 81 Q HA 0.078 4.408 4.340 -0.016 0.000 0.197 81 Q C 0.814 176.794 176.000 -0.034 0.000 0.953 81 Q CA 1.550 57.337 55.803 -0.026 0.000 0.851 81 Q CB 0.458 29.179 28.738 -0.028 0.000 0.938 81 Q HN -0.603 7.644 8.270 -0.037 0.000 0.488 82 S N -2.096 113.571 115.700 -0.055 0.000 2.558 82 S HA 0.020 4.464 4.470 -0.043 0.000 0.217 82 S C 0.306 174.874 174.600 -0.053 0.000 0.975 82 S CA 0.101 58.266 58.200 -0.058 0.000 0.912 82 S CB 0.400 63.551 63.200 -0.081 0.000 0.776 82 S HN -0.193 7.961 8.310 -0.072 0.112 0.526 83 N N -0.455 118.217 118.700 -0.047 0.000 3.371 83 N HA -0.368 4.548 4.740 -0.009 -0.182 0.225 83 N C -0.352 175.137 175.510 -0.034 0.000 0.158 83 N CA 2.989 56.023 53.050 -0.026 0.000 3.732 83 N CB -1.026 37.451 38.487 -0.018 0.000 1.091 83 N HN -0.227 8.006 8.380 -0.048 0.118 0.250 84 S N -0.735 114.939 115.700 -0.044 0.000 2.663 84 S HA 0.098 4.536 4.470 -0.053 0.000 0.215 84 S C -1.221 173.356 174.600 -0.038 0.000 0.758 84 S CA 0.033 58.210 58.200 -0.038 0.000 0.967 84 S CB 0.381 63.566 63.200 -0.023 0.000 1.586 84 S HN 0.253 8.496 8.310 -0.042 0.041 0.506 85 L N 1.459 122.655 121.223 -0.046 0.000 2.848 85 L HA 0.105 4.429 4.340 -0.027 0.000 0.240 85 L C -1.308 175.541 176.870 -0.034 0.000 1.232 85 L CA 0.217 55.037 54.840 -0.034 0.000 1.031 85 L CB 0.752 42.793 42.059 -0.030 0.000 1.338 85 L HN -0.707 7.488 8.230 -0.057 0.000 0.509 86 L N -1.681 119.516 121.223 -0.043 0.000 2.422 86 L HA 0.162 4.492 4.340 -0.016 0.000 0.263 86 L C -0.127 176.734 176.870 -0.014 0.000 1.372 86 L CA 0.602 55.421 54.840 -0.035 0.000 0.857 86 L CB 0.934 42.957 42.059 -0.059 0.000 1.024 86 L HN -0.525 7.588 8.230 -0.051 0.086 0.507 87 N N 2.595 121.310 118.700 0.025 0.000 2.354 87 N HA -0.149 4.668 4.740 0.129 0.000 0.179 87 N C 1.653 177.214 175.510 0.084 0.000 1.021 87 N CA 2.316 55.413 53.050 0.078 0.000 0.887 87 N CB 0.028 38.554 38.487 0.064 0.000 0.974 87 N HN 0.311 8.700 8.380 0.015 0.000 0.437 88 M N -1.200 118.433 119.600 0.054 0.000 2.358 88 M HA -0.299 4.212 4.480 0.051 0.000 0.264 88 M C 1.086 177.440 176.300 0.091 0.000 1.064 88 M CA 2.695 58.029 55.300 0.057 0.000 1.093 88 M CB -0.135 32.489 32.600 0.040 0.000 1.401 88 M HN -0.054 8.234 8.290 0.036 0.023 0.440 89 E N -1.246 119.009 120.200 0.092 0.000 2.489 89 E HA -0.152 4.292 4.350 0.157 0.000 0.193 89 E C 0.769 177.498 176.600 0.215 0.000 1.057 89 E CA 0.751 57.224 56.400 0.122 0.000 0.866 89 E CB -0.751 28.968 29.700 0.031 0.000 0.916 89 E HN -0.469 7.778 8.360 0.061 0.150 0.500 90 N N -0.528 118.321 118.700 0.249 0.000 2.192 90 N HA -0.355 4.744 4.740 0.598 0.000 0.188 90 N C 0.167 175.839 175.510 0.270 0.000 1.013 90 N CA 3.172 56.420 53.050 0.330 0.000 0.863 90 N CB 0.465 39.066 38.487 0.190 0.000 0.990 90 N HN -0.191 8.110 8.380 0.188 0.192 0.430 91 Y N -3.593 116.743 120.300 0.060 0.000 3.152 91 Y HA -0.438 4.119 4.550 0.012 0.000 0.212 91 Y C -1.731 174.164 175.900 -0.009 0.000 1.198 91 Y CA 0.219 58.334 58.100 0.025 0.000 1.220 91 Y CB -1.415 37.069 38.460 0.039 0.000 1.326 91 Y HN -0.839 7.548 8.280 0.217 0.023 0.562 92 L N -7.417 113.780 121.223 -0.044 0.000 2.418 92 L HA 0.274 4.715 4.340 -0.057 -0.135 0.265 92 L C -0.065 176.691 176.870 -0.191 0.000 1.143 92 L CA -1.047 53.728 54.840 -0.108 0.000 0.809 92 L CB 1.090 43.061 42.059 -0.146 0.000 1.124 92 L HN -0.850 7.342 8.230 -0.035 0.017 0.456 93 V N 1.008 120.823 119.914 -0.165 0.000 2.521 93 V HA 0.087 4.110 4.120 -0.161 0.000 0.286 93 V C -0.401 175.555 176.094 -0.229 0.000 1.034 93 V CA -1.586 60.617 62.300 -0.161 0.000 1.045 93 V CB -1.025 30.741 31.823 -0.094 0.000 0.974 93 V HN 0.645 8.640 8.190 -0.133 0.115 0.480 94 P HA -0.106 4.151 4.420 -0.273 0.000 0.272 94 P C -0.859 176.326 177.300 -0.193 0.000 1.225 94 P CA 0.599 63.574 63.100 -0.207 0.000 0.800 94 P CB 0.738 32.378 31.700 -0.100 0.000 0.894 95 Y N -1.749 118.527 120.300 -0.040 0.000 2.365 95 Y HA -0.192 4.330 4.550 -0.047 0.000 0.293 95 Y C 1.423 177.304 175.900 -0.032 0.000 1.119 95 Y CA 1.777 59.854 58.100 -0.039 0.000 1.203 95 Y CB 0.021 38.461 38.460 -0.033 0.000 1.026 95 Y HN 0.130 8.389 8.280 -0.034 0.000 0.549 96 D N -1.157 119.314 120.400 0.118 0.000 2.077 96 D HA -0.117 4.562 4.640 0.065 0.000 0.196 96 D C 0.655 176.978 176.300 0.038 0.000 0.986 96 D CA 1.926 55.963 54.000 0.063 0.000 0.829 96 D CB 0.309 41.132 40.800 0.039 0.000 0.983 96 D HN -0.109 8.323 8.370 0.103 0.000 0.453 97 N N 0.000 118.711 118.700 0.018 0.000 1.763 97 N HA 0.000 4.750 4.740 0.017 0.000 0.220 97 N CA 0.000 53.055 53.050 0.009 0.000 0.885 97 N CB 0.000 38.489 38.487 0.004 0.000 1.341 97 N HN 0.000 8.385 8.380 0.009 0.000 0.667