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 1tz0_1_B DATA FIRST_RESID 2 DATA SEQUENCE GYXFIETKTF TVKEGTSNIV VERFTGEGII EKFEGFIDLS VLVKKVRRGD DATA SEQUENCE EEVVVXIRWE SEEAWKNWET SEEHLAGXXX XXXXXXPDHI INVDHAVYYV DATA SEQUENCE KSSKAA 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 2 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.920 174.900 0.034 0.000 0.946 2 G CA 0.000 45.056 45.100 -0.073 0.000 0.502 6 I N 4.822 125.125 120.570 -0.445 0.000 2.433 6 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 6 I C -0.666 175.219 176.117 -0.387 0.000 1.001 6 I CA -0.688 60.465 61.300 -0.246 0.000 1.119 6 I CB 2.041 39.940 38.000 -0.168 0.000 1.289 6 I HN 0.589 8.799 8.210 -0.000 0.000 0.438 7 E N 4.756 124.868 120.200 -0.145 0.000 2.191 7 E HA 0.496 4.846 4.350 -0.000 0.000 0.278 7 E C -0.976 175.636 176.600 0.020 0.000 0.972 7 E CA -0.508 55.824 56.400 -0.115 0.000 0.804 7 E CB 1.545 31.297 29.700 0.088 0.000 1.110 7 E HN 0.665 9.025 8.360 -0.000 0.000 0.394 8 T N 1.271 115.855 114.554 0.051 0.000 2.863 8 T HA 0.535 4.885 4.350 -0.000 0.000 0.285 8 T C -0.602 174.142 174.700 0.072 0.000 1.009 8 T CA -1.074 61.065 62.100 0.065 0.000 0.989 8 T CB 1.440 70.359 68.868 0.085 0.000 1.004 8 T HN 0.348 8.588 8.240 -0.000 0.000 0.455 9 K N 2.003 122.434 120.400 0.052 0.000 2.413 9 K HA 0.538 4.858 4.320 -0.000 0.000 0.257 9 K C -0.886 175.681 176.600 -0.055 0.000 0.946 9 K CA -0.749 55.530 56.287 -0.013 0.000 0.823 9 K CB 2.015 34.546 32.500 0.051 0.000 1.109 9 K HN 0.626 8.876 8.250 -0.000 0.000 0.427 10 T N 3.443 117.902 114.554 -0.159 0.000 2.788 10 T HA 0.383 4.733 4.350 -0.000 0.000 0.296 10 T C -0.744 173.846 174.700 -0.183 0.000 1.009 10 T CA -0.472 61.585 62.100 -0.070 0.000 0.949 10 T CB -0.017 68.827 68.868 -0.041 0.000 0.946 10 T HN 0.231 8.471 8.240 -0.000 0.000 0.453 11 F N 2.079 122.040 119.950 0.019 0.000 2.404 11 F HA 0.373 4.899 4.527 -0.001 0.000 0.354 11 F C 1.100 176.915 175.800 0.024 0.000 1.122 11 F CA -0.744 57.275 58.000 0.032 0.000 1.080 11 F CB 1.387 40.423 39.000 0.060 0.000 1.131 11 F HN 0.309 8.609 8.300 -0.000 0.000 0.471 12 T N 4.514 119.154 114.554 0.142 0.000 2.749 12 T HA 0.570 4.920 4.350 -0.000 0.000 0.287 12 T C -0.297 174.468 174.700 0.108 0.000 0.970 12 T CA -0.553 61.606 62.100 0.099 0.000 0.980 12 T CB 0.787 69.682 68.868 0.045 0.000 0.924 12 T HN 0.448 8.688 8.240 -0.000 0.000 0.456 13 V N 1.088 121.072 119.914 0.117 0.000 3.126 13 V HA 0.675 4.795 4.120 -0.000 0.000 0.314 13 V C -0.338 175.818 176.094 0.103 0.000 1.138 13 V CA -1.564 60.808 62.300 0.121 0.000 1.034 13 V CB 1.590 33.541 31.823 0.213 0.000 1.075 13 V HN 0.645 8.835 8.190 -0.000 0.000 0.442 14 K N 1.611 122.079 120.400 0.114 0.000 2.355 14 K HA 0.203 4.523 4.320 -0.000 0.000 0.270 14 K C 0.374 177.021 176.600 0.079 0.000 1.003 14 K CA 0.036 56.376 56.287 0.088 0.000 0.957 14 K CB 0.527 33.083 32.500 0.093 0.000 0.939 14 K HN 0.976 9.226 8.250 -0.000 0.000 0.482 15 E N 0.760 120.993 120.200 0.055 0.000 2.437 15 E HA -0.008 4.342 4.350 -0.000 0.000 0.263 15 E C 0.650 177.275 176.600 0.040 0.000 1.030 15 E CA 0.247 56.673 56.400 0.044 0.000 0.934 15 E CB 0.235 29.954 29.700 0.032 0.000 0.943 15 E HN 0.762 9.122 8.360 -0.000 0.000 0.444 16 G N 2.539 111.359 108.800 0.032 0.000 2.205 16 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.261 16 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.261 16 G C 0.789 175.699 174.900 0.017 0.000 0.980 16 G CA 0.765 45.878 45.100 0.021 0.000 0.632 16 G HN 1.017 9.307 8.290 -0.000 0.000 0.533 17 T N -1.396 113.179 114.554 0.035 0.000 3.129 17 T HA 0.462 4.812 4.350 -0.000 0.000 0.267 17 T C 2.219 176.934 174.700 0.025 0.000 1.018 17 T CA 1.193 63.302 62.100 0.015 0.000 0.903 17 T CB 0.274 69.175 68.868 0.055 0.000 1.067 17 T HN 1.114 9.354 8.240 -0.000 0.000 0.549 18 S N 1.872 117.595 115.700 0.038 0.000 2.419 18 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 18 S C 1.892 176.497 174.600 0.008 0.000 1.016 18 S CA 1.302 59.526 58.200 0.041 0.000 0.974 18 S CB -0.854 62.369 63.200 0.037 0.000 0.786 18 S HN 0.532 8.842 8.310 -0.000 0.000 0.492 19 N N 1.443 120.134 118.700 -0.015 0.000 2.309 19 N HA -0.007 4.733 4.740 -0.000 0.000 0.182 19 N C 1.438 176.917 175.510 -0.051 0.000 1.018 19 N CA 1.104 54.139 53.050 -0.025 0.000 0.876 19 N CB -0.398 38.073 38.487 -0.027 0.000 0.972 19 N HN 0.354 8.734 8.380 -0.000 0.000 0.434 20 I N 0.042 120.547 120.570 -0.108 0.000 2.208 20 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 20 I C 2.002 178.073 176.117 -0.077 0.000 1.097 20 I CA 0.809 62.004 61.300 -0.176 0.000 1.363 20 I CB -1.285 36.410 38.000 -0.508 0.000 1.051 20 I HN 0.032 8.242 8.210 -0.000 0.000 0.413 21 V N 0.319 120.220 119.914 -0.022 0.000 2.358 21 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 21 V C 2.693 178.842 176.094 0.091 0.000 1.047 21 V CA 1.115 63.408 62.300 -0.011 0.000 1.035 21 V CB -0.663 31.067 31.823 -0.154 0.000 0.658 21 V HN 0.176 8.366 8.190 -0.000 0.000 0.452 22 V N -0.037 119.904 119.914 0.045 0.000 2.287 22 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 22 V C 2.462 178.598 176.094 0.070 0.000 1.053 22 V CA 2.428 64.767 62.300 0.064 0.000 1.027 22 V CB -0.589 31.250 31.823 0.027 0.000 0.646 22 V HN 0.602 8.792 8.190 -0.000 0.000 0.447 23 E N -0.236 119.976 120.200 0.019 0.000 2.106 23 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 23 E C 2.441 179.022 176.600 -0.031 0.000 0.984 23 E CA 1.005 57.401 56.400 -0.007 0.000 0.806 23 E CB -0.092 29.588 29.700 -0.032 0.000 0.750 23 E HN 0.459 8.819 8.360 -0.000 0.000 0.458 24 R N -0.548 119.913 120.500 -0.065 0.000 2.120 24 R HA -0.123 4.216 4.340 -0.000 0.000 0.234 24 R C 0.803 176.873 176.300 -0.383 0.000 1.123 24 R CA 1.272 57.231 56.100 -0.235 0.000 0.975 24 R CB -0.032 30.078 30.300 -0.318 0.000 0.866 24 R HN 0.123 8.393 8.270 -0.000 0.000 0.446 25 F N -0.350 119.592 119.950 -0.013 0.000 2.668 25 F HA 0.285 4.813 4.527 0.000 0.000 0.301 25 F C -0.148 175.658 175.800 0.010 0.000 1.106 25 F CA -0.237 57.772 58.000 0.015 0.000 1.289 25 F CB 1.107 40.120 39.000 0.022 0.000 1.006 25 F HN -0.217 8.083 8.300 -0.000 0.000 0.535 26 T N 0.462 115.074 114.554 0.096 0.000 2.824 26 T HA 0.677 5.027 4.350 -0.000 0.000 0.280 26 T C 0.227 174.941 174.700 0.023 0.000 0.995 26 T CA -0.127 62.008 62.100 0.059 0.000 1.009 26 T CB 1.387 70.278 68.868 0.038 0.000 0.955 26 T HN 0.509 8.749 8.240 -0.000 0.000 0.452 27 G N 2.411 111.223 108.800 0.021 0.000 2.479 27 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.686 27 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.686 27 G C -1.121 173.779 174.900 -0.001 0.000 1.295 27 G CA -1.137 43.966 45.100 0.005 0.000 0.922 27 G HN 0.700 8.990 8.290 -0.000 0.000 0.582 28 E N -0.204 119.991 120.200 -0.008 0.000 2.384 28 E HA 0.482 4.831 4.350 -0.000 0.000 0.266 28 E C 0.892 177.483 176.600 -0.015 0.000 1.012 28 E CA 0.883 57.273 56.400 -0.017 0.000 0.901 28 E CB 1.125 30.817 29.700 -0.013 0.000 0.967 28 E HN 1.006 9.367 8.360 -0.000 0.000 0.435 29 G N 1.335 110.118 108.800 -0.030 0.000 2.947 29 G HA2 0.277 4.237 3.960 -0.000 0.000 0.293 29 G HA3 0.277 4.237 3.960 -0.000 0.000 0.293 29 G C -0.225 174.667 174.900 -0.014 0.000 1.243 29 G CA -0.530 44.566 45.100 -0.008 0.000 0.802 29 G HN 0.450 8.740 8.290 -0.000 0.000 0.560 30 I N -0.228 120.364 120.570 0.037 0.000 3.081 30 I HA 0.355 4.525 4.170 -0.000 0.000 0.274 30 I C 2.245 178.369 176.117 0.012 0.000 1.178 30 I CA -0.228 61.144 61.300 0.120 0.000 1.460 30 I CB -0.108 38.072 38.000 0.300 0.000 1.137 30 I HN 0.495 8.705 8.210 -0.000 0.000 0.443 31 I N 1.511 121.891 120.570 -0.317 0.000 2.194 31 I HA -0.296 3.874 4.170 -0.000 0.000 0.246 31 I C 2.193 177.759 176.117 -0.919 0.000 1.093 31 I CA 1.919 62.701 61.300 -0.863 0.000 1.355 31 I CB -0.307 37.108 38.000 -0.976 0.000 1.046 31 I HN 0.377 8.587 8.210 -0.000 0.000 0.413 32 E N 0.834 120.431 120.200 -1.005 0.000 2.516 32 E HA -0.215 4.135 4.350 -0.000 0.000 0.199 32 E C 1.306 177.533 176.600 -0.622 0.000 1.069 32 E CA 0.744 56.242 56.400 -1.503 0.000 0.876 32 E CB -0.157 28.995 29.700 -0.914 0.000 0.843 32 E HN 0.510 8.870 8.360 -0.000 0.000 0.530 33 K N -0.070 120.172 120.400 -0.263 0.000 2.358 33 K HA 0.209 4.529 4.320 -0.000 0.000 0.197 33 K C -0.384 176.249 176.600 0.056 0.000 1.025 33 K CA -0.333 55.918 56.287 -0.060 0.000 1.104 33 K CB 0.253 32.739 32.500 -0.024 0.000 0.855 33 K HN -0.068 8.182 8.250 -0.000 0.000 0.531 34 F N 2.215 122.139 119.950 -0.042 0.000 2.443 34 F HA 0.088 4.614 4.527 -0.001 0.000 0.353 34 F C 0.959 176.912 175.800 0.255 0.000 1.101 34 F CA -0.988 57.118 58.000 0.177 0.000 1.226 34 F CB 0.669 39.883 39.000 0.356 0.000 1.140 34 F HN -0.059 8.241 8.300 -0.000 0.000 0.557 35 E N 1.580 121.949 120.200 0.281 0.000 2.452 35 E HA 0.325 4.674 4.350 -0.000 0.000 0.261 35 E C 1.023 177.878 176.600 0.425 0.000 0.987 35 E CA 1.161 57.716 56.400 0.258 0.000 0.926 35 E CB 0.307 30.095 29.700 0.146 0.000 0.934 35 E HN 0.763 9.123 8.360 -0.000 0.000 0.452 36 G N 3.714 112.731 108.800 0.361 0.000 2.199 36 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 36 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 36 G C 0.188 175.380 174.900 0.488 0.000 0.982 36 G CA 0.044 45.398 45.100 0.422 0.000 0.632 36 G HN 0.587 8.877 8.290 -0.000 0.000 0.529 37 F N 1.653 121.718 119.950 0.191 0.000 2.538 37 F HA 0.541 5.069 4.527 0.001 0.000 0.371 37 F C 1.458 177.112 175.800 -0.243 0.000 1.087 37 F CA 0.301 58.057 58.000 -0.407 0.000 1.250 37 F CB 0.316 39.029 39.000 -0.480 0.000 1.110 37 F HN 0.045 8.345 8.300 -0.000 0.000 0.570 38 I N 2.340 122.433 120.570 -0.794 0.000 2.726 38 I HA 0.101 4.271 4.170 -0.000 0.000 0.243 38 I C -0.506 175.174 176.117 -0.728 0.000 1.082 38 I CA 0.239 61.230 61.300 -0.516 0.000 1.447 38 I CB -0.035 37.766 38.000 -0.330 0.000 1.250 38 I HN 0.621 8.831 8.210 -0.000 0.000 0.453 39 D N -0.387 119.334 120.400 -1.133 0.000 2.671 39 D HA 0.454 5.094 4.640 -0.000 0.000 0.273 39 D C -1.133 174.732 176.300 -0.725 0.000 1.264 39 D CA -0.535 53.001 54.000 -0.773 0.000 0.788 39 D CB 1.930 42.562 40.800 -0.280 0.000 1.324 39 D HN 0.018 8.388 8.370 -0.000 0.000 0.424 40 L N -0.185 120.919 121.223 -0.199 0.000 2.385 40 L HA 0.786 5.126 4.340 -0.000 0.000 0.273 40 L C -1.469 175.380 176.870 -0.036 0.000 0.990 40 L CA -0.127 54.669 54.840 -0.072 0.000 0.821 40 L CB 1.816 43.958 42.059 0.139 0.000 1.279 40 L HN 0.568 8.798 8.230 -0.000 0.000 0.412 41 S N 3.142 118.805 115.700 -0.062 0.000 2.536 41 S HA 0.632 5.102 4.470 -0.000 0.000 0.287 41 S C -1.004 173.567 174.600 -0.048 0.000 1.101 41 S CA -0.573 57.598 58.200 -0.047 0.000 0.950 41 S CB 2.159 65.318 63.200 -0.068 0.000 1.056 41 S HN 0.367 8.677 8.310 -0.000 0.000 0.481 42 V N 3.623 123.521 119.914 -0.027 0.000 2.347 42 V HA 0.441 4.561 4.120 -0.000 0.000 0.280 42 V C -1.017 175.063 176.094 -0.023 0.000 1.021 42 V CA -0.573 61.707 62.300 -0.033 0.000 0.847 42 V CB 0.838 32.661 31.823 0.000 0.000 0.990 42 V HN 0.644 8.834 8.190 -0.000 0.000 0.444 43 L N 6.060 127.268 121.223 -0.026 0.000 2.287 43 L HA 0.542 4.882 4.340 -0.000 0.000 0.287 43 L C -0.165 176.704 176.870 -0.003 0.000 1.022 43 L CA -0.001 54.828 54.840 -0.019 0.000 0.814 43 L CB 1.884 43.925 42.059 -0.030 0.000 1.217 43 L HN 0.402 8.632 8.230 -0.000 0.000 0.420 44 V N 3.913 123.827 119.914 -0.000 0.000 2.347 44 V HA 0.322 4.442 4.120 -0.000 0.000 0.280 44 V C 0.350 176.448 176.094 0.007 0.000 1.021 44 V CA -1.017 61.289 62.300 0.010 0.000 0.847 44 V CB 1.404 33.233 31.823 0.010 0.000 0.990 44 V HN 0.628 8.818 8.190 -0.000 0.000 0.444 45 K N 4.159 124.567 120.400 0.013 0.000 2.401 45 K HA 0.139 4.459 4.320 -0.000 0.000 0.278 45 K C 0.296 176.901 176.600 0.007 0.000 1.018 45 K CA -0.304 55.988 56.287 0.007 0.000 0.981 45 K CB 0.448 32.955 32.500 0.012 0.000 0.933 45 K HN 0.627 8.877 8.250 -0.000 0.000 0.477 46 K N 4.573 124.974 120.400 0.001 0.000 2.315 46 K HA 0.083 4.403 4.320 -0.000 0.000 0.291 46 K C -0.730 175.872 176.600 0.003 0.000 1.074 46 K CA -0.566 55.721 56.287 0.001 0.000 0.936 46 K CB 0.191 32.689 32.500 -0.003 0.000 1.049 46 K HN 0.411 8.661 8.250 -0.000 0.000 0.471 47 V N 1.310 121.228 119.914 0.006 0.000 2.769 47 V HA 0.438 4.558 4.120 -0.000 0.000 0.312 47 V C 1.015 177.113 176.094 0.007 0.000 1.061 47 V CA -1.027 61.278 62.300 0.008 0.000 0.931 47 V CB 1.797 33.628 31.823 0.013 0.000 1.010 47 V HN 0.813 9.003 8.190 -0.000 0.000 0.433 48 R N 1.498 122.001 120.500 0.005 0.000 2.060 48 R HA 0.164 4.503 4.340 -0.000 0.000 0.225 48 R C 0.945 177.249 176.300 0.007 0.000 1.155 48 R CA 1.745 57.848 56.100 0.005 0.000 0.930 48 R CB 0.160 30.462 30.300 0.003 0.000 0.829 48 R HN 0.921 9.191 8.270 -0.000 0.000 0.433 49 R N -1.766 118.739 120.500 0.008 0.000 2.817 49 R HA 0.489 4.829 4.340 -0.000 0.000 0.268 49 R C -0.584 175.724 176.300 0.013 0.000 1.027 49 R CA -0.232 55.875 56.100 0.011 0.000 0.928 49 R CB 1.545 31.850 30.300 0.009 0.000 1.228 49 R HN 0.333 8.603 8.270 -0.000 0.000 0.469 50 G N 0.923 109.732 108.800 0.016 0.000 2.545 50 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 50 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 50 G C -1.360 173.556 174.900 0.025 0.000 1.314 50 G CA -0.157 44.955 45.100 0.019 0.000 0.906 50 G HN 0.752 9.042 8.290 -0.000 0.000 0.563 51 D N 1.830 122.247 120.400 0.028 0.000 2.571 51 D HA 0.348 4.987 4.640 -0.000 0.000 0.231 51 D C 0.945 177.269 176.300 0.039 0.000 1.133 51 D CA 1.006 55.028 54.000 0.036 0.000 0.862 51 D CB 0.558 41.378 40.800 0.033 0.000 1.179 51 D HN 0.546 8.916 8.370 -0.000 0.000 0.474 52 E N 0.579 120.810 120.200 0.052 0.000 2.239 52 E HA 0.395 4.745 4.350 -0.000 0.000 0.261 52 E C -0.301 176.340 176.600 0.067 0.000 1.016 52 E CA -0.749 55.683 56.400 0.053 0.000 0.882 52 E CB 1.564 31.297 29.700 0.055 0.000 1.190 52 E HN 0.341 8.701 8.360 -0.000 0.000 0.415 53 E N 0.974 121.212 120.200 0.063 0.000 2.241 53 E HA 0.369 4.718 4.350 -0.000 0.000 0.263 53 E C -1.786 174.865 176.600 0.084 0.000 0.882 53 E CA -0.588 55.858 56.400 0.077 0.000 0.769 53 E CB 1.502 31.231 29.700 0.049 0.000 1.185 53 E HN 0.144 8.504 8.360 -0.000 0.000 0.415 54 V N 4.643 124.638 119.914 0.135 0.000 2.448 54 V HA 0.369 4.489 4.120 -0.000 0.000 0.295 54 V C -0.420 175.781 176.094 0.177 0.000 1.025 54 V CA -0.831 61.540 62.300 0.118 0.000 0.859 54 V CB 1.682 33.554 31.823 0.082 0.000 0.988 54 V HN 0.521 8.711 8.190 -0.000 0.000 0.431 55 V N 6.075 126.041 119.914 0.087 0.000 2.370 55 V HA 0.467 4.587 4.120 -0.000 0.000 0.283 55 V C 0.209 176.305 176.094 0.005 0.000 1.023 55 V CA -0.337 62.002 62.300 0.066 0.000 0.857 55 V CB 1.694 33.525 31.823 0.013 0.000 0.985 55 V HN 0.648 8.838 8.190 -0.000 0.000 0.443 59 R N 3.883 124.086 120.500 -0.495 0.000 2.460 59 R HA 0.696 5.036 4.340 -0.000 0.000 0.303 59 R C -1.693 174.300 176.300 -0.512 0.000 0.968 59 R CA -0.677 55.222 56.100 -0.334 0.000 0.889 59 R CB 1.823 31.951 30.300 -0.287 0.000 1.123 59 R HN 0.547 8.817 8.270 -0.000 0.000 0.455 60 W N 0.405 121.699 121.300 -0.008 0.000 2.844 60 W HA 0.300 4.959 4.660 -0.001 0.000 0.340 60 W C 0.937 177.535 176.519 0.131 0.000 1.093 60 W CA -0.632 56.771 57.345 0.097 0.000 1.212 60 W CB 1.362 30.992 29.460 0.283 0.000 1.422 60 W HN 0.604 8.784 8.180 -0.000 0.000 0.515 61 E N 0.802 121.231 120.200 0.380 0.000 2.204 61 E HA -0.092 4.257 4.350 -0.000 0.000 0.195 61 E C 0.512 177.281 176.600 0.283 0.000 0.990 61 E CA 1.134 57.694 56.400 0.267 0.000 0.821 61 E CB 0.200 30.027 29.700 0.212 0.000 0.750 61 E HN 0.336 8.696 8.360 -0.000 0.000 0.477 62 S N -1.613 114.285 115.700 0.330 0.000 2.587 62 S HA 0.155 4.625 4.470 -0.000 0.000 0.269 62 S C 0.319 174.986 174.600 0.112 0.000 1.154 62 S CA -0.940 57.400 58.200 0.232 0.000 0.824 62 S CB 1.740 65.029 63.200 0.148 0.000 1.118 62 S HN 0.071 8.381 8.310 -0.000 0.000 0.462 63 E N 0.409 120.525 120.200 -0.141 0.000 2.150 63 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 63 E C 1.099 177.562 176.600 -0.228 0.000 0.985 63 E CA 1.561 57.545 56.400 -0.694 0.000 0.814 63 E CB -0.131 29.139 29.700 -0.716 0.000 0.752 63 E HN 0.672 9.032 8.360 -0.000 0.000 0.466 64 E N 0.579 120.732 120.200 -0.080 0.000 2.077 64 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 64 E C 1.827 178.406 176.600 -0.034 0.000 0.989 64 E CA 1.305 57.682 56.400 -0.038 0.000 0.800 64 E CB -0.379 29.323 29.700 0.005 0.000 0.746 64 E HN 0.394 8.754 8.360 -0.000 0.000 0.452 65 A N 0.242 123.081 122.820 0.031 0.000 1.877 65 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 65 A C 2.120 179.551 177.584 -0.255 0.000 1.186 65 A CA 1.549 53.630 52.037 0.074 0.000 0.620 65 A CB -1.259 17.940 19.000 0.331 0.000 0.822 65 A HN 0.535 8.685 8.150 -0.000 0.000 0.443 66 W N 1.143 122.037 121.300 -0.675 0.000 2.338 66 W HA -0.241 4.420 4.660 0.002 0.000 0.304 66 W C 1.991 178.193 176.519 -0.528 0.000 1.212 66 W CA 2.434 59.099 57.345 -1.133 0.000 1.264 66 W CB -0.041 28.930 29.460 -0.816 0.000 1.142 66 W HN 0.241 8.421 8.180 -0.000 0.000 0.512 67 K N 0.779 120.832 120.400 -0.579 0.000 2.097 67 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 67 K C 1.674 177.990 176.600 -0.474 0.000 1.050 67 K CA 2.259 58.135 56.287 -0.684 0.000 0.938 67 K CB -0.977 31.337 32.500 -0.309 0.000 0.718 67 K HN 0.402 8.652 8.250 -0.000 0.000 0.442 68 N N -0.545 118.003 118.700 -0.252 0.000 2.166 68 N HA -0.181 4.558 4.740 -0.000 0.000 0.186 68 N C 1.507 177.024 175.510 0.012 0.000 1.019 68 N CA 1.176 54.195 53.050 -0.052 0.000 0.856 68 N CB -0.264 38.278 38.487 0.090 0.000 0.993 68 N HN 0.393 8.773 8.380 -0.000 0.000 0.426 69 W N 2.406 123.487 121.300 -0.365 0.000 2.407 69 W HA -0.124 4.535 4.660 -0.002 0.000 0.305 69 W C 1.936 178.141 176.519 -0.524 0.000 1.196 69 W CA 1.032 58.032 57.345 -0.575 0.000 1.311 69 W CB -0.123 28.904 29.460 -0.721 0.000 1.135 69 W HN 0.012 8.192 8.180 -0.000 0.000 0.514 70 E N 0.694 120.360 120.200 -0.889 0.000 2.118 70 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 70 E C 2.082 178.378 176.600 -0.507 0.000 0.992 70 E CA 2.980 58.866 56.400 -0.857 0.000 0.804 70 E CB -0.590 28.400 29.700 -1.184 0.000 0.741 70 E HN 0.264 8.624 8.360 -0.000 0.000 0.458 71 T N -2.045 112.244 114.554 -0.442 0.000 3.107 71 T HA 0.131 4.481 4.350 -0.000 0.000 0.249 71 T C 0.817 175.382 174.700 -0.226 0.000 1.096 71 T CA 0.187 62.118 62.100 -0.282 0.000 1.012 71 T CB -0.388 68.348 68.868 -0.219 0.000 0.977 71 T HN 0.142 8.382 8.240 -0.000 0.000 0.527 72 S N 1.095 116.632 115.700 -0.272 0.000 2.579 72 S HA 0.215 4.685 4.470 -0.000 0.000 0.275 72 S C 0.842 175.337 174.600 -0.175 0.000 1.345 72 S CA -0.534 57.579 58.200 -0.145 0.000 1.031 72 S CB 1.188 64.357 63.200 -0.052 0.000 0.892 72 S HN 0.223 8.533 8.310 -0.000 0.000 0.529 73 E N 1.428 121.588 120.200 -0.066 0.000 2.204 73 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 73 E C 1.767 178.329 176.600 -0.063 0.000 0.989 73 E CA 1.198 57.558 56.400 -0.067 0.000 0.824 73 E CB -0.214 29.475 29.700 -0.019 0.000 0.756 73 E HN 0.814 9.174 8.360 -0.000 0.000 0.477 74 E N -0.498 119.701 120.200 -0.001 0.000 2.058 74 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 74 E C 1.884 178.427 176.600 -0.096 0.000 0.997 74 E CA 1.469 57.903 56.400 0.057 0.000 0.801 74 E CB -0.260 29.622 29.700 0.303 0.000 0.746 74 E HN 0.315 8.675 8.360 -0.000 0.000 0.450 75 H N -0.269 118.427 119.070 -0.624 0.000 2.423 75 H HA -0.023 4.532 4.556 -0.001 0.000 0.297 75 H C 1.821 176.921 175.328 -0.381 0.000 1.075 75 H CA 1.065 56.610 56.048 -0.838 0.000 1.342 75 H CB -0.216 28.509 29.762 -1.728 0.000 1.395 75 H HN 0.153 8.433 8.280 -0.000 0.000 0.530 76 L N 0.390 121.364 121.223 -0.414 0.000 2.005 76 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 76 L C 2.520 179.261 176.870 -0.215 0.000 1.072 76 L CA 2.021 56.660 54.840 -0.335 0.000 0.744 76 L CB -1.422 40.505 42.059 -0.220 0.000 0.895 76 L HN 0.317 8.547 8.230 -0.000 0.000 0.433 77 A N -0.686 122.053 122.820 -0.134 0.000 1.884 77 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 77 A C 1.530 179.083 177.584 -0.051 0.000 1.197 77 A CA 1.698 53.695 52.037 -0.066 0.000 0.637 77 A CB -1.539 17.448 19.000 -0.022 0.000 0.827 77 A HN 0.531 8.681 8.150 -0.000 0.000 0.450 89 D N 0.742 121.216 120.400 0.123 0.000 2.183 89 D HA -0.109 4.531 4.640 -0.000 0.000 0.203 89 D C 1.618 177.986 176.300 0.114 0.000 0.969 89 D CA 1.421 55.481 54.000 0.101 0.000 0.842 89 D CB -0.014 40.847 40.800 0.102 0.000 0.957 89 D HN 0.613 8.983 8.370 -0.000 0.000 0.484 90 H N 0.406 119.505 119.070 0.048 0.000 2.535 90 H HA 0.133 4.688 4.556 -0.001 0.000 0.273 90 H C 0.857 176.231 175.328 0.077 0.000 0.983 90 H CA -0.040 56.040 56.048 0.053 0.000 1.238 90 H CB -0.029 29.760 29.762 0.045 0.000 1.412 90 H HN 0.068 8.348 8.280 -0.000 0.000 0.562 91 I N 2.001 122.314 120.570 -0.428 0.000 2.301 91 I HA 0.053 4.223 4.170 -0.000 0.000 0.292 91 I C 0.990 177.068 176.117 -0.065 0.000 1.046 91 I CA -0.305 60.842 61.300 -0.255 0.000 1.282 91 I CB 1.253 39.124 38.000 -0.216 0.000 1.409 91 I HN 0.047 8.257 8.210 -0.000 0.000 0.484 92 I N 5.187 125.750 120.570 -0.013 0.000 2.277 92 I HA -0.039 4.131 4.170 -0.000 0.000 0.243 92 I C 1.060 177.178 176.117 0.001 0.000 1.094 92 I CA 0.952 62.255 61.300 0.005 0.000 1.393 92 I CB 0.001 38.013 38.000 0.020 0.000 1.078 92 I HN 0.655 8.865 8.210 -0.000 0.000 0.417 93 N N -0.198 118.504 118.700 0.003 0.000 2.405 93 N HA 0.370 5.109 4.740 -0.000 0.000 0.274 93 N C -1.719 173.756 175.510 -0.058 0.000 1.170 93 N CA -0.322 52.717 53.050 -0.019 0.000 0.848 93 N CB 2.788 41.263 38.487 -0.020 0.000 1.629 93 N HN -0.244 8.136 8.380 -0.000 0.000 0.481 94 V N 1.573 121.423 119.914 -0.107 0.000 2.588 94 V HA 0.480 4.600 4.120 -0.000 0.000 0.304 94 V C -0.903 175.100 176.094 -0.152 0.000 1.042 94 V CA -0.819 61.331 62.300 -0.249 0.000 0.877 94 V CB 1.771 33.360 31.823 -0.390 0.000 0.996 94 V HN 0.615 8.805 8.190 -0.000 0.000 0.425 95 D N 1.593 121.892 120.400 -0.169 0.000 2.350 95 D HA 0.672 5.312 4.640 -0.000 0.000 0.238 95 D C -0.774 175.478 176.300 -0.080 0.000 0.989 95 D CA -0.200 53.724 54.000 -0.127 0.000 0.921 95 D CB 2.055 42.776 40.800 -0.132 0.000 1.297 95 D HN 0.938 9.308 8.370 -0.000 0.000 0.490 96 H N -1.677 117.343 119.070 -0.084 0.000 2.851 96 H HA 0.877 5.433 4.556 0.000 0.000 0.372 96 H C -1.597 173.678 175.328 -0.088 0.000 1.158 96 H CA -1.123 54.889 56.048 -0.060 0.000 1.159 96 H CB 1.672 31.429 29.762 -0.008 0.000 1.757 96 H HN 0.387 8.667 8.280 -0.000 0.000 0.546 97 A N 1.563 124.352 122.820 -0.053 0.000 2.594 97 A HA 0.667 4.987 4.320 -0.000 0.000 0.295 97 A C -1.153 176.198 177.584 -0.388 0.000 1.071 97 A CA -0.270 51.597 52.037 -0.283 0.000 0.685 97 A CB 1.368 20.144 19.000 -0.374 0.000 1.285 97 A HN 1.242 9.392 8.150 -0.000 0.000 0.405 98 V N -1.367 118.147 119.914 -0.667 0.000 2.914 98 V HA 0.940 5.060 4.120 -0.000 0.000 0.314 98 V C -1.244 174.157 176.094 -1.154 0.000 1.084 98 V CA -0.942 60.811 62.300 -0.912 0.000 0.963 98 V CB 1.273 32.491 31.823 -1.008 0.000 1.025 98 V HN 0.865 9.055 8.190 -0.000 0.000 0.432 99 Y N 1.091 120.806 120.300 -0.975 0.000 2.492 99 Y HA 0.712 5.262 4.550 -0.000 0.000 0.346 99 Y C -0.903 174.510 175.900 -0.813 0.000 0.997 99 Y CA -0.811 56.883 58.100 -0.678 0.000 1.025 99 Y CB 2.159 40.375 38.460 -0.406 0.000 1.263 99 Y HN 0.671 8.951 8.280 -0.000 0.000 0.454 100 Y N 0.942 121.198 120.300 -0.074 0.000 2.313 100 Y HA 0.452 5.001 4.550 -0.000 0.000 0.332 100 Y C -0.065 175.747 175.900 -0.148 0.000 1.071 100 Y CA -1.200 56.877 58.100 -0.039 0.000 1.169 100 Y CB 0.880 39.298 38.460 -0.070 0.000 1.192 100 Y HN 0.237 8.517 8.280 -0.000 0.000 0.487 101 V N 5.207 125.139 119.914 0.029 0.000 2.356 101 V HA 0.084 4.204 4.120 -0.000 0.000 0.258 101 V C 0.750 176.750 176.094 -0.156 0.000 1.065 101 V CA -0.306 61.969 62.300 -0.042 0.000 0.935 101 V CB 0.292 32.126 31.823 0.018 0.000 1.061 101 V HN 0.843 9.033 8.190 -0.000 0.000 0.484 102 K N 2.226 122.467 120.400 -0.266 0.000 2.379 102 K HA 0.178 4.498 4.320 -0.000 0.000 0.194 102 K C 0.694 177.244 176.600 -0.084 0.000 1.031 102 K CA 0.389 56.451 56.287 -0.375 0.000 1.037 102 K CB 0.679 32.958 32.500 -0.368 0.000 0.824 102 K HN 0.624 8.874 8.250 -0.000 0.000 0.516 103 S N 0.355 116.027 115.700 -0.046 0.000 2.543 103 S HA 0.403 4.873 4.470 -0.000 0.000 0.274 103 S C -1.474 173.121 174.600 -0.009 0.000 1.149 103 S CA -0.592 57.606 58.200 -0.003 0.000 0.866 103 S CB 1.635 64.830 63.200 -0.009 0.000 1.111 103 S HN 0.178 8.488 8.310 -0.000 0.000 0.457 104 S N 2.076 117.779 115.700 0.004 0.000 2.587 104 S HA 0.815 5.285 4.470 -0.000 0.000 0.269 104 S C -1.833 172.766 174.600 -0.000 0.000 1.154 104 S CA -1.012 57.185 58.200 -0.005 0.000 0.824 104 S CB 1.595 64.792 63.200 -0.005 0.000 1.118 104 S HN 1.164 9.474 8.310 -0.000 0.000 0.462 105 K N 0.123 120.518 120.400 -0.008 0.000 2.523 105 K HA 0.822 5.142 4.320 -0.000 0.000 0.257 105 K C -0.638 175.956 176.600 -0.010 0.000 0.932 105 K CA -0.990 55.293 56.287 -0.005 0.000 0.812 105 K CB 1.940 34.437 32.500 -0.006 0.000 1.326 105 K HN 0.904 9.154 8.250 -0.000 0.000 0.433 106 A N 1.735 124.550 122.820 -0.007 0.000 2.247 106 A HA 0.808 5.128 4.320 -0.000 0.000 0.313 106 A C 0.168 177.746 177.584 -0.009 0.000 1.109 106 A CA -0.330 51.702 52.037 -0.009 0.000 0.890 106 A CB 0.651 19.647 19.000 -0.007 0.000 1.239 106 A HN 1.008 9.158 8.150 -0.000 0.000 0.506 107 A N 0.000 122.814 122.820 -0.010 0.000 2.254 107 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 107 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 107 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 107 A HN 0.000 8.150 8.150 -0.000 0.000 0.486