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 3kis_1_q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSK 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 2 P C 0.000 177.294 177.300 -0.010 0.000 1.155 2 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 K N 1.643 122.033 120.400 -0.016 0.000 2.419 3 K HA 0.138 4.458 4.320 0.001 0.000 0.282 3 K C 0.487 177.089 176.600 0.005 0.000 1.056 3 K CA -0.240 56.033 56.287 -0.023 0.000 1.035 3 K CB 0.571 33.049 32.500 -0.036 0.000 0.921 3 K HN 0.299 8.549 8.250 -0.000 0.000 0.472 4 K N 2.176 122.590 120.400 0.023 0.000 2.527 4 K HA -0.021 4.299 4.320 0.001 0.000 0.278 4 K C -0.792 175.864 176.600 0.093 0.000 0.981 4 K CA 0.191 56.513 56.287 0.059 0.000 1.009 4 K CB 0.533 33.089 32.500 0.093 0.000 0.895 4 K HN 0.287 8.537 8.250 -0.000 0.000 0.493 5 V N 5.919 125.857 119.914 0.040 0.000 2.709 5 V HA 0.515 4.636 4.120 0.001 0.000 0.308 5 V C -0.637 175.424 176.094 -0.055 0.000 1.062 5 V CA -0.875 61.433 62.300 0.013 0.000 0.901 5 V CB 1.405 33.231 31.823 0.006 0.000 1.003 5 V HN 0.669 8.859 8.190 -0.000 0.000 0.425 6 L N 3.117 124.262 121.223 -0.130 0.000 2.393 6 L HA 0.821 5.162 4.340 0.001 0.000 0.260 6 L C -0.256 176.520 176.870 -0.157 0.000 1.002 6 L CA -0.634 54.096 54.840 -0.183 0.000 0.818 6 L CB 2.836 44.676 42.059 -0.364 0.000 1.369 6 L HN 0.751 8.981 8.230 -0.000 0.000 0.412 7 T N -1.448 113.040 114.554 -0.110 0.000 2.809 7 T HA 0.837 5.187 4.350 0.001 0.000 0.284 7 T C -0.213 174.446 174.700 -0.069 0.000 0.992 7 T CA -0.577 61.476 62.100 -0.079 0.000 0.957 7 T CB 1.689 70.532 68.868 -0.041 0.000 0.942 7 T HN 0.835 9.075 8.240 -0.000 0.000 0.439 8 G N 1.263 110.020 108.800 -0.073 0.000 2.766 8 G HA2 0.712 4.672 3.960 0.001 0.000 0.288 8 G HA3 0.712 4.672 3.960 0.001 0.000 0.288 8 G C -0.751 174.121 174.900 -0.046 0.000 1.408 8 G CA -0.563 44.504 45.100 -0.055 0.000 0.852 8 G HN 1.362 9.652 8.290 -0.000 0.000 0.487 9 V N -1.563 118.323 119.914 -0.046 0.000 2.472 9 V HA 0.704 4.824 4.120 0.001 0.000 0.290 9 V C 0.152 176.211 176.094 -0.058 0.000 1.037 9 V CA -1.036 61.242 62.300 -0.037 0.000 0.908 9 V CB 1.405 33.211 31.823 -0.028 0.000 0.985 9 V HN 0.517 8.707 8.190 -0.000 0.000 0.454 10 V N 5.493 125.389 119.914 -0.030 0.000 2.439 10 V HA 0.104 4.224 4.120 0.001 0.000 0.271 10 V C 1.165 177.234 176.094 -0.042 0.000 1.040 10 V CA 0.687 62.968 62.300 -0.032 0.000 1.002 10 V CB 1.150 32.981 31.823 0.013 0.000 1.000 10 V HN 0.993 9.183 8.190 -0.000 0.000 0.477 11 V N 2.018 121.874 119.914 -0.096 0.000 3.578 11 V HA 0.421 4.542 4.120 0.001 0.000 0.290 11 V C 0.573 176.660 176.094 -0.011 0.000 1.376 11 V CA 0.335 62.577 62.300 -0.097 0.000 1.083 11 V CB 0.492 32.080 31.823 -0.392 0.000 0.911 11 V HN 0.672 8.862 8.190 -0.000 0.000 0.433 12 S N 1.589 117.283 115.700 -0.010 0.000 2.566 12 S HA 0.478 4.949 4.470 0.001 0.000 0.273 12 S C -0.649 173.966 174.600 0.026 0.000 1.157 12 S CA 0.130 58.346 58.200 0.027 0.000 0.938 12 S CB 1.850 65.070 63.200 0.034 0.000 1.087 12 S HN 0.652 8.962 8.310 -0.000 0.000 0.474 13 D N 3.078 123.499 120.400 0.035 0.000 2.556 13 D HA 0.120 4.761 4.640 0.001 0.000 0.237 13 D C 0.297 176.616 176.300 0.033 0.000 1.296 13 D CA -0.318 53.703 54.000 0.034 0.000 0.807 13 D CB 0.031 40.854 40.800 0.038 0.000 1.084 13 D HN 0.524 8.894 8.370 -0.000 0.000 0.510 14 K N 0.326 120.748 120.400 0.036 0.000 2.616 14 K HA 0.141 4.462 4.320 0.001 0.000 0.192 14 K C 0.900 177.520 176.600 0.032 0.000 1.031 14 K CA 0.450 56.758 56.287 0.035 0.000 1.004 14 K CB 0.131 32.655 32.500 0.040 0.000 0.810 14 K HN 0.264 8.514 8.250 -0.000 0.000 0.497 15 M N -0.124 119.495 119.600 0.032 0.000 2.872 15 M HA 0.206 4.687 4.480 0.001 0.000 0.290 15 M C -0.415 175.902 176.300 0.028 0.000 1.180 15 M CA -0.772 54.547 55.300 0.031 0.000 0.839 15 M CB 1.558 34.179 32.600 0.036 0.000 1.667 15 M HN -0.138 8.152 8.290 -0.000 0.000 0.512 16 Q N 0.897 120.715 119.800 0.030 0.000 2.340 16 Q HA 0.287 4.627 4.340 0.001 0.000 0.259 16 Q C -0.857 175.157 176.000 0.024 0.000 0.964 16 Q CA -0.252 55.567 55.803 0.026 0.000 0.900 16 Q CB 1.052 29.808 28.738 0.029 0.000 1.228 16 Q HN 0.508 8.778 8.270 -0.000 0.000 0.449 17 K N 0.209 120.610 120.400 0.002 0.000 3.160 17 K HA -0.159 4.162 4.320 0.001 0.000 0.280 17 K C -0.673 175.892 176.600 -0.059 0.000 1.154 17 K CA 0.830 57.087 56.287 -0.050 0.000 0.822 17 K CB -1.497 30.979 32.500 -0.039 0.000 1.239 17 K HN 0.598 8.848 8.250 -0.000 0.000 0.489 18 T N -0.388 114.163 114.554 -0.005 0.000 2.883 18 T HA 0.640 4.991 4.350 0.001 0.000 0.301 18 T C -0.853 173.856 174.700 0.015 0.000 1.158 18 T CA -0.355 61.756 62.100 0.018 0.000 1.007 18 T CB 2.680 71.583 68.868 0.058 0.000 1.186 18 T HN 0.284 8.524 8.240 -0.000 0.000 0.499 19 V N -0.875 119.045 119.914 0.011 0.000 3.012 19 V HA 0.820 4.940 4.120 0.001 0.000 0.307 19 V C -0.736 175.357 176.094 -0.001 0.000 1.166 19 V CA -0.731 61.572 62.300 0.004 0.000 0.974 19 V CB 2.015 33.832 31.823 -0.009 0.000 1.040 19 V HN 0.841 9.031 8.190 -0.000 0.000 0.428 20 T N 3.880 118.427 114.554 -0.012 0.000 2.743 20 T HA 0.605 4.955 4.350 0.001 0.000 0.293 20 T C -0.244 174.415 174.700 -0.068 0.000 0.945 20 T CA -0.211 61.869 62.100 -0.033 0.000 1.030 20 T CB 1.101 69.939 68.868 -0.051 0.000 0.912 20 T HN 0.811 9.051 8.240 -0.000 0.000 0.483 21 V N 5.349 125.231 119.914 -0.054 0.000 2.313 21 V HA 0.301 4.421 4.120 0.001 0.000 0.278 21 V C -0.104 175.954 176.094 -0.061 0.000 1.017 21 V CA -0.993 61.266 62.300 -0.069 0.000 0.823 21 V CB 1.152 32.932 31.823 -0.072 0.000 1.010 21 V HN 0.686 8.876 8.190 -0.000 0.000 0.443 22 L N 7.825 128.973 121.223 -0.125 0.000 2.361 22 L HA 0.477 4.817 4.340 0.001 0.000 0.278 22 L C -0.250 176.599 176.870 -0.036 0.000 1.113 22 L CA 0.605 55.374 54.840 -0.119 0.000 0.849 22 L CB 1.011 42.938 42.059 -0.219 0.000 1.155 22 L HN 0.424 8.654 8.230 -0.000 0.000 0.452 23 V N 5.576 125.508 119.914 0.030 0.000 2.487 23 V HA 0.490 4.610 4.120 0.001 0.000 0.298 23 V C 0.103 176.233 176.094 0.061 0.000 1.028 23 V CA -0.808 61.520 62.300 0.046 0.000 0.860 23 V CB 1.388 33.261 31.823 0.082 0.000 0.991 23 V HN 0.800 8.990 8.190 -0.000 0.000 0.427 24 E N 3.922 124.147 120.200 0.042 0.000 2.254 24 E HA 0.851 5.201 4.350 0.001 0.000 0.261 24 E C -0.517 176.125 176.600 0.070 0.000 1.051 24 E CA -0.912 55.523 56.400 0.058 0.000 0.902 24 E CB 1.945 31.671 29.700 0.044 0.000 1.168 24 E HN 0.775 9.135 8.360 -0.000 0.000 0.423 25 R N -0.160 120.398 120.500 0.096 0.000 2.687 25 R HA 0.307 4.647 4.340 0.001 0.000 0.265 25 R C -1.395 175.004 176.300 0.166 0.000 1.048 25 R CA -0.758 55.413 56.100 0.119 0.000 0.884 25 R CB 0.933 31.311 30.300 0.130 0.000 1.258 25 R HN 0.373 8.643 8.270 -0.000 0.000 0.469 26 Q N 1.288 121.188 119.800 0.166 0.000 2.416 26 Q HA 0.789 5.129 4.340 0.001 0.000 0.279 26 Q C -1.140 175.033 176.000 0.289 0.000 1.101 26 Q CA -1.052 54.836 55.803 0.140 0.000 0.830 26 Q CB 2.590 31.357 28.738 0.049 0.000 1.402 26 Q HN 0.618 8.888 8.270 -0.000 0.000 0.445 27 F N -3.013 116.959 119.950 0.036 0.000 2.769 27 F HA 0.510 5.038 4.527 0.000 0.000 0.313 27 F C -3.219 172.608 175.800 0.046 0.000 1.146 27 F CA -2.459 55.560 58.000 0.032 0.000 0.934 27 F CB 0.472 39.486 39.000 0.023 0.000 1.283 27 F HN 0.205 8.505 8.300 -0.000 0.000 0.443 28 P HA 0.129 4.549 4.420 -0.000 0.000 0.282 28 P C -0.807 176.603 177.300 0.182 0.000 1.274 28 P CA 0.158 63.328 63.100 0.116 0.000 0.770 28 P CB 0.330 32.100 31.700 0.117 0.000 0.867 29 H N 7.649 126.729 119.070 0.017 0.000 3.184 29 H HA -0.003 4.553 4.556 0.000 0.000 0.274 29 H C -1.014 174.359 175.328 0.075 0.000 0.962 29 H CA -1.081 55.013 56.048 0.077 0.000 1.441 29 H CB 0.560 30.355 29.762 0.054 0.000 1.518 29 H HN 0.336 8.616 8.280 -0.000 0.000 0.539 30 P HA -0.236 4.184 4.420 -0.000 0.000 0.219 30 P C 1.168 178.367 177.300 -0.168 0.000 1.147 30 P CA 1.021 64.004 63.100 -0.196 0.000 0.821 30 P CB 0.407 31.967 31.700 -0.233 0.000 0.771 31 L N -3.557 117.555 121.223 -0.186 0.000 2.766 31 L HA 0.266 4.606 4.340 0.001 0.000 0.241 31 L C 1.565 178.344 176.870 -0.152 0.000 1.080 31 L CA 0.632 55.343 54.840 -0.215 0.000 0.909 31 L CB -0.192 41.584 42.059 -0.471 0.000 1.277 31 L HN -0.233 7.997 8.230 -0.000 0.000 0.510 32 Y N -0.653 119.931 120.300 0.472 0.000 2.636 32 Y HA 0.471 5.021 4.550 0.000 0.000 0.260 32 Y C 1.810 177.773 175.900 0.104 0.000 1.177 32 Y CA -0.111 58.079 58.100 0.150 0.000 1.209 32 Y CB 0.392 38.790 38.460 -0.104 0.000 1.166 32 Y HN 0.234 8.514 8.280 -0.000 0.000 0.531 33 G N 1.627 110.571 108.800 0.239 0.000 5.218 33 G HA2 -0.497 3.463 3.960 0.001 0.000 0.342 33 G HA3 -0.497 3.463 3.960 0.001 0.000 0.342 33 G C 0.562 175.534 174.900 0.120 0.000 1.391 33 G CA 0.673 45.860 45.100 0.145 0.000 1.096 33 G HN 0.433 8.723 8.290 -0.000 0.000 0.831 34 K N 1.084 121.537 120.400 0.088 0.000 2.456 34 K HA 0.049 4.369 4.320 0.001 0.000 0.254 34 K C 0.664 177.263 176.600 -0.002 0.000 1.032 34 K CA 0.454 56.759 56.287 0.031 0.000 1.133 34 K CB -0.036 32.465 32.500 0.003 0.000 0.755 34 K HN 0.661 8.911 8.250 -0.000 0.000 0.469 35 V N 6.400 126.294 119.914 -0.032 0.000 2.740 35 V HA 0.160 4.281 4.120 0.001 0.000 0.303 35 V C 0.672 176.674 176.094 -0.154 0.000 1.054 35 V CA 0.175 62.423 62.300 -0.087 0.000 1.106 35 V CB 0.067 31.859 31.823 -0.052 0.000 0.957 35 V HN 0.713 8.903 8.190 -0.000 0.000 0.486 36 I N 0.470 120.851 120.570 -0.314 0.000 2.686 36 I HA 0.675 4.845 4.170 0.001 0.000 0.295 36 I C -0.671 175.250 176.117 -0.327 0.000 1.114 36 I CA -1.042 60.063 61.300 -0.324 0.000 1.038 36 I CB 2.218 39.989 38.000 -0.383 0.000 1.238 36 I HN 0.442 8.652 8.210 -0.000 0.000 0.420 37 K N 4.079 124.399 120.400 -0.134 0.000 2.098 37 K HA 0.748 5.068 4.320 0.001 0.000 0.258 37 K C -0.775 175.846 176.600 0.034 0.000 0.973 37 K CA -0.911 55.360 56.287 -0.027 0.000 0.898 37 K CB 2.102 34.604 32.500 0.003 0.000 1.057 37 K HN 0.562 8.812 8.250 -0.000 0.000 0.447 38 R N 0.107 120.677 120.500 0.116 0.000 2.680 38 R HA 0.260 4.600 4.340 0.001 0.000 0.269 38 R C -1.540 174.834 176.300 0.124 0.000 1.026 38 R CA -0.341 55.848 56.100 0.148 0.000 0.889 38 R CB 1.856 32.316 30.300 0.266 0.000 1.241 38 R HN 0.870 9.140 8.270 -0.000 0.000 0.463 39 S N 1.401 117.160 115.700 0.097 0.000 2.634 39 S HA 0.748 5.219 4.470 0.001 0.000 0.296 39 S C -1.174 173.451 174.600 0.042 0.000 1.104 39 S CA -0.900 57.345 58.200 0.074 0.000 0.920 39 S CB 2.234 65.475 63.200 0.068 0.000 1.111 39 S HN 0.557 8.867 8.310 -0.000 0.000 0.493 40 K N 0.357 120.761 120.400 0.008 0.000 2.543 40 K HA 0.374 4.694 4.320 0.001 0.000 0.255 40 K C -1.820 174.670 176.600 -0.183 0.000 0.934 40 K CA -0.535 55.682 56.287 -0.117 0.000 0.810 40 K CB 1.607 33.989 32.500 -0.197 0.000 1.315 40 K HN 0.718 8.968 8.250 -0.000 0.000 0.433 41 K N 3.225 123.475 120.400 -0.250 0.000 2.213 41 K HA 0.284 4.605 4.320 0.001 0.000 0.270 41 K C -1.275 175.142 176.600 -0.305 0.000 1.002 41 K CA -0.603 55.566 56.287 -0.197 0.000 0.868 41 K CB 0.883 33.307 32.500 -0.126 0.000 1.093 41 K HN 0.351 8.601 8.250 -0.000 0.000 0.454 42 Y N 1.878 122.105 120.300 -0.121 0.000 2.409 42 Y HA 0.323 4.873 4.550 0.000 0.000 0.339 42 Y C 0.104 175.964 175.900 -0.066 0.000 1.033 42 Y CA -0.981 57.051 58.100 -0.114 0.000 1.094 42 Y CB 1.230 39.510 38.460 -0.301 0.000 1.210 42 Y HN 0.249 8.529 8.280 -0.000 0.000 0.456 43 L N 3.770 125.084 121.223 0.150 0.000 2.260 43 L HA 0.646 4.986 4.340 0.001 0.000 0.289 43 L C 0.185 177.144 176.870 0.148 0.000 1.057 43 L CA -0.612 54.293 54.840 0.108 0.000 0.811 43 L CB 0.629 42.743 42.059 0.092 0.000 1.184 43 L HN 0.758 8.988 8.230 -0.000 0.000 0.429 44 A N 2.363 125.239 122.820 0.094 0.000 2.269 44 A HA 0.440 4.760 4.320 0.001 0.000 0.319 44 A C -0.899 176.750 177.584 0.107 0.000 1.110 44 A CA -0.471 51.626 52.037 0.100 0.000 0.847 44 A CB 0.637 19.634 19.000 -0.004 0.000 1.161 44 A HN 0.749 8.899 8.150 -0.000 0.000 0.497 45 H N 0.525 119.603 119.070 0.014 0.000 2.640 45 H HA 0.427 4.983 4.556 0.001 0.000 0.297 45 H C -1.239 174.081 175.328 -0.013 0.000 1.073 45 H CA -0.256 55.797 56.048 0.008 0.000 1.305 45 H CB 0.735 30.507 29.762 0.016 0.000 1.404 45 H HN 0.494 8.774 8.280 -0.000 0.000 0.459 46 D N 7.264 127.445 120.400 -0.365 0.000 2.493 46 D HA 0.148 4.788 4.640 0.001 0.000 0.235 46 D C -1.789 174.282 176.300 -0.381 0.000 1.117 46 D CA -2.516 51.337 54.000 -0.246 0.000 0.930 46 D CB 1.187 41.958 40.800 -0.048 0.000 1.010 46 D HN 0.424 8.794 8.370 -0.000 0.000 0.514 47 P HA -0.088 4.332 4.420 -0.000 0.000 0.228 47 P C 0.301 177.555 177.300 -0.076 0.000 1.151 47 P CA 0.840 63.766 63.100 -0.290 0.000 0.770 47 P CB 0.530 32.203 31.700 -0.046 0.000 0.786 48 E N -0.654 119.529 120.200 -0.028 0.000 2.583 48 E HA 0.052 4.403 4.350 0.001 0.000 0.213 48 E C -0.126 176.479 176.600 0.008 0.000 0.989 48 E CA -0.345 56.058 56.400 0.005 0.000 0.991 48 E CB 0.174 29.886 29.700 0.020 0.000 1.040 48 E HN 0.010 8.370 8.360 -0.000 0.000 0.481 49 E N 1.253 121.462 120.200 0.014 0.000 2.328 49 E HA -0.238 4.112 4.350 0.001 0.000 0.233 49 E C 0.429 177.043 176.600 0.023 0.000 1.219 49 E CA 1.052 57.468 56.400 0.027 0.000 0.717 49 E CB -1.060 28.645 29.700 0.009 0.000 1.210 49 E HN 0.547 8.907 8.360 -0.000 0.000 0.381 50 K N -1.322 119.098 120.400 0.034 0.000 2.372 50 K HA 0.095 4.415 4.320 0.001 0.000 0.200 50 K C -0.009 176.420 176.600 -0.286 0.000 1.022 50 K CA -0.003 56.214 56.287 -0.117 0.000 1.125 50 K CB 0.402 32.794 32.500 -0.179 0.000 0.855 50 K HN -0.006 8.244 8.250 -0.000 0.000 0.524 51 Y N 3.111 123.397 120.300 -0.023 0.000 2.328 51 Y HA 0.238 4.788 4.550 0.001 0.000 0.333 51 Y C 0.047 175.939 175.900 -0.015 0.000 0.958 51 Y CA -1.187 56.903 58.100 -0.018 0.000 1.167 51 Y CB 1.410 39.858 38.460 -0.020 0.000 1.151 51 Y HN -0.017 8.263 8.280 -0.000 0.000 0.470 52 K N 2.763 123.210 120.400 0.079 0.000 2.240 52 K HA 0.525 4.845 4.320 0.001 0.000 0.237 52 K C -0.682 175.955 176.600 0.061 0.000 1.027 52 K CA -0.901 55.418 56.287 0.053 0.000 0.937 52 K CB 1.401 33.911 32.500 0.016 0.000 1.171 52 K HN 0.693 8.943 8.250 -0.000 0.000 0.479 53 L N 0.386 121.635 121.223 0.043 0.000 2.455 53 L HA 0.173 4.513 4.340 0.001 0.000 0.272 53 L C 0.843 177.733 176.870 0.034 0.000 1.174 53 L CA 1.703 56.565 54.840 0.038 0.000 0.869 53 L CB 0.179 42.260 42.059 0.036 0.000 1.130 53 L HN 1.109 9.339 8.230 -0.000 0.000 0.474 54 G N 2.432 111.250 108.800 0.031 0.000 2.238 54 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 54 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 54 G C -0.103 174.815 174.900 0.031 0.000 0.996 54 G CA 0.044 45.161 45.100 0.027 0.000 0.632 54 G HN 0.670 8.960 8.290 -0.000 0.000 0.503 55 D N 0.462 120.891 120.400 0.048 0.000 2.382 55 D HA 0.467 5.107 4.640 0.001 0.000 0.245 55 D C 0.348 176.681 176.300 0.055 0.000 1.120 55 D CA 0.036 54.075 54.000 0.065 0.000 0.890 55 D CB 1.928 42.804 40.800 0.127 0.000 1.201 55 D HN 0.184 8.554 8.370 -0.000 0.000 0.433 56 V N 3.200 123.141 119.914 0.046 0.000 2.333 56 V HA 0.351 4.471 4.120 0.001 0.000 0.274 56 V C 0.383 176.498 176.094 0.035 0.000 1.028 56 V CA -0.525 61.791 62.300 0.025 0.000 0.851 56 V CB 0.694 32.526 31.823 0.016 0.000 1.000 56 V HN 0.448 8.638 8.190 -0.000 0.000 0.456 57 V N 2.297 122.218 119.914 0.011 0.000 3.181 57 V HA 0.745 4.865 4.120 0.001 0.000 0.314 57 V C -0.520 175.547 176.094 -0.046 0.000 1.173 57 V CA -0.951 61.349 62.300 -0.000 0.000 1.052 57 V CB 2.348 34.143 31.823 -0.046 0.000 1.123 57 V HN 0.744 8.934 8.190 -0.000 0.000 0.454 58 E N 1.687 121.855 120.200 -0.052 0.000 2.176 58 E HA 0.564 4.915 4.350 0.001 0.000 0.267 58 E C -1.181 175.368 176.600 -0.085 0.000 0.893 58 E CA -0.755 55.605 56.400 -0.065 0.000 0.761 58 E CB 2.144 31.826 29.700 -0.029 0.000 1.133 58 E HN 0.597 8.957 8.360 -0.000 0.000 0.409 59 I N 2.145 122.644 120.570 -0.118 0.000 2.676 59 I HA 0.510 4.681 4.170 0.001 0.000 0.309 59 I C 0.146 176.301 176.117 0.064 0.000 0.990 59 I CA -0.960 60.299 61.300 -0.068 0.000 1.168 59 I CB 0.986 38.845 38.000 -0.236 0.000 1.343 59 I HN 0.592 8.802 8.210 -0.000 0.000 0.482 60 I N 2.495 123.190 120.570 0.209 0.000 2.478 60 I HA 0.248 4.418 4.170 0.001 0.000 0.287 60 I C 0.310 176.517 176.117 0.150 0.000 1.042 60 I CA -0.547 60.864 61.300 0.185 0.000 1.067 60 I CB 1.557 39.593 38.000 0.061 0.000 1.233 60 I HN 0.777 8.987 8.210 -0.000 0.000 0.431 61 E N 5.371 125.582 120.200 0.018 0.000 3.025 61 E HA -0.036 4.314 4.350 0.001 0.000 0.248 61 E C -1.025 175.344 176.600 -0.384 0.000 0.938 61 E CA 0.654 56.700 56.400 -0.591 0.000 0.958 61 E CB 0.479 30.003 29.700 -0.293 0.000 0.898 61 E HN 0.624 8.984 8.360 -0.000 0.000 0.537 62 S N 3.774 119.189 115.700 -0.474 0.000 2.745 62 S HA 0.421 4.891 4.470 0.001 0.000 0.306 62 S C -0.584 173.886 174.600 -0.217 0.000 1.137 62 S CA -0.986 57.069 58.200 -0.240 0.000 0.900 62 S CB 1.405 64.520 63.200 -0.141 0.000 1.176 62 S HN 0.591 8.901 8.310 -0.000 0.000 0.520 63 R N 1.361 121.776 120.500 -0.143 0.000 2.490 63 R HA 0.242 4.582 4.340 0.001 0.000 0.280 63 R C -2.787 173.442 176.300 -0.119 0.000 1.077 63 R CA -1.305 54.724 56.100 -0.118 0.000 1.065 63 R CB -0.277 29.969 30.300 -0.090 0.000 1.003 63 R HN 0.257 8.527 8.270 -0.000 0.000 0.470 64 P HA -0.042 4.378 4.420 -0.000 0.000 0.260 64 P C -0.049 177.198 177.300 -0.087 0.000 1.172 64 P CA 0.587 63.639 63.100 -0.080 0.000 0.760 64 P CB 0.297 31.961 31.700 -0.059 0.000 0.773 65 I N 0.853 121.370 120.570 -0.088 0.000 3.939 65 I HA 0.074 4.244 4.170 0.001 0.000 0.313 65 I C 0.683 176.764 176.117 -0.060 0.000 1.274 65 I CA 0.365 61.592 61.300 -0.121 0.000 1.301 65 I CB 0.235 38.114 38.000 -0.202 0.000 1.105 65 I HN 0.437 8.647 8.210 -0.000 0.000 0.427 66 S N -0.490 115.195 115.700 -0.026 0.000 2.688 66 S HA 0.205 4.675 4.470 0.001 0.000 0.266 66 S C -0.769 173.836 174.600 0.008 0.000 1.061 66 S CA -1.085 57.113 58.200 -0.003 0.000 0.844 66 S CB 1.417 64.626 63.200 0.015 0.000 1.103 66 S HN 0.067 8.377 8.310 -0.000 0.000 0.471 67 K N 0.435 120.843 120.400 0.013 0.000 2.402 67 K HA 0.152 4.473 4.320 0.001 0.000 0.265 67 K C 0.965 177.585 176.600 0.032 0.000 0.978 67 K CA 0.689 56.987 56.287 0.017 0.000 0.913 67 K CB 0.093 32.603 32.500 0.015 0.000 0.954 67 K HN 0.713 8.963 8.250 -0.000 0.000 0.511 68 R N 0.031 120.554 120.500 0.039 0.000 1.732 68 R HA -0.269 4.071 4.340 0.001 0.000 0.091 68 R C -0.311 176.049 176.300 0.100 0.000 0.933 68 R CA 2.259 58.395 56.100 0.060 0.000 1.938 68 R CB -1.380 28.950 30.300 0.049 0.000 0.530 68 R HN 0.633 8.903 8.270 -0.000 0.000 0.704 69 K N 2.044 122.496 120.400 0.087 0.000 2.307 69 K HA 0.077 4.397 4.320 0.001 0.000 0.285 69 K C 0.589 177.237 176.600 0.081 0.000 1.073 69 K CA 0.387 56.741 56.287 0.112 0.000 0.996 69 K CB 0.382 32.936 32.500 0.090 0.000 0.994 69 K HN 0.101 8.351 8.250 -0.000 0.000 0.452 70 R N 2.227 122.811 120.500 0.140 0.000 2.616 70 R HA 0.282 4.622 4.340 0.001 0.000 0.427 70 R C -1.246 174.875 176.300 -0.299 0.000 1.030 70 R CA -0.118 55.950 56.100 -0.052 0.000 1.133 70 R CB 0.399 30.661 30.300 -0.064 0.000 1.444 70 R HN 0.364 8.634 8.270 -0.000 0.000 0.578 71 F N -1.072 118.888 119.950 0.017 0.000 2.631 71 F HA 0.552 5.079 4.527 0.000 0.000 0.308 71 F C 0.080 175.883 175.800 0.005 0.000 1.097 71 F CA -0.881 57.112 58.000 -0.012 0.000 0.952 71 F CB 1.818 40.793 39.000 -0.041 0.000 1.307 71 F HN -0.337 7.963 8.300 -0.000 0.000 0.450 72 R N 0.535 121.147 120.500 0.186 0.000 2.854 72 R HA 0.748 5.088 4.340 0.001 0.000 0.271 72 R C -1.598 174.721 176.300 0.032 0.000 0.996 72 R CA -1.237 54.933 56.100 0.115 0.000 0.961 72 R CB 2.403 32.758 30.300 0.091 0.000 1.182 72 R HN 0.359 8.629 8.270 -0.000 0.000 0.479 73 V N 4.023 123.888 119.914 -0.082 0.000 2.439 73 V HA -0.017 4.103 4.120 0.001 0.000 0.271 73 V C 1.438 177.458 176.094 -0.125 0.000 1.040 73 V CA -0.032 62.120 62.300 -0.247 0.000 1.002 73 V CB 0.733 32.129 31.823 -0.713 0.000 1.000 73 V HN 0.652 8.842 8.190 -0.000 0.000 0.477 74 L N 5.580 126.763 121.223 -0.067 0.000 1.971 74 L HA 0.178 4.519 4.340 0.001 0.000 0.208 74 L C 1.141 178.038 176.870 0.046 0.000 1.083 74 L CA 1.805 56.645 54.840 0.001 0.000 0.753 74 L CB -0.068 41.995 42.059 0.006 0.000 0.893 74 L HN 0.913 9.143 8.230 -0.000 0.000 0.436 75 R N -0.854 119.681 120.500 0.057 0.000 2.739 75 R HA 0.456 4.797 4.340 0.001 0.000 0.271 75 R C -1.294 175.107 176.300 0.169 0.000 1.010 75 R CA -0.896 55.284 56.100 0.133 0.000 0.897 75 R CB 1.204 31.552 30.300 0.081 0.000 1.236 75 R HN 0.033 8.303 8.270 -0.000 0.000 0.466 76 L N 2.001 123.362 121.223 0.230 0.000 2.326 76 L HA 0.305 4.645 4.340 0.001 0.000 0.278 76 L C -0.033 176.893 176.870 0.093 0.000 1.092 76 L CA 0.016 54.981 54.840 0.209 0.000 0.810 76 L CB 1.743 43.903 42.059 0.169 0.000 1.153 76 L HN 0.689 8.919 8.230 -0.000 0.000 0.439 77 V N 3.456 123.412 119.914 0.070 0.000 2.597 77 V HA 0.171 4.291 4.120 0.001 0.000 0.220 77 V C 0.590 176.703 176.094 0.031 0.000 1.134 77 V CA 0.877 63.201 62.300 0.039 0.000 1.159 77 V CB -0.258 31.581 31.823 0.026 0.000 0.788 77 V HN 0.949 9.139 8.190 -0.000 0.000 0.502 78 E N -0.400 119.817 120.200 0.028 0.000 2.281 78 E HA 0.605 4.956 4.350 0.001 0.000 0.262 78 E C -0.994 175.621 176.600 0.024 0.000 0.933 78 E CA -0.537 55.875 56.400 0.020 0.000 0.809 78 E CB 2.030 31.738 29.700 0.014 0.000 1.242 78 E HN 0.176 8.536 8.360 -0.000 0.000 0.418 79 S N -0.008 115.701 115.700 0.015 0.000 2.532 79 S HA 0.615 5.085 4.470 0.001 0.000 0.299 79 S C 0.038 174.644 174.600 0.010 0.000 1.105 79 S CA 0.255 58.463 58.200 0.013 0.000 1.018 79 S CB 0.976 64.176 63.200 0.001 0.000 1.021 79 S HN 1.176 9.486 8.310 -0.000 0.000 0.483 80 G N 3.910 112.719 108.800 0.013 0.000 2.226 80 G HA2 -0.112 3.848 3.960 0.001 0.000 0.176 80 G HA3 -0.112 3.848 3.960 0.001 0.000 0.176 80 G C -0.115 174.793 174.900 0.013 0.000 1.042 80 G CA -0.636 44.471 45.100 0.012 0.000 0.732 80 G HN 0.563 8.853 8.290 -0.000 0.000 0.494 81 R N 0.518 121.028 120.500 0.016 0.000 3.863 81 R HA 0.315 4.655 4.340 0.001 0.000 0.304 81 R C 1.873 178.185 176.300 0.020 0.000 1.485 81 R CA -0.809 55.300 56.100 0.016 0.000 1.355 81 R CB -0.172 30.137 30.300 0.015 0.000 1.457 81 R HN 0.383 8.653 8.270 -0.000 0.000 0.669 82 M N 0.715 120.327 119.600 0.020 0.000 2.629 82 M HA -0.141 4.339 4.480 0.001 0.000 0.257 82 M C 1.156 177.471 176.300 0.025 0.000 1.071 82 M CA 1.192 56.507 55.300 0.024 0.000 1.077 82 M CB -0.561 32.051 32.600 0.020 0.000 1.423 82 M HN 0.247 8.537 8.290 -0.000 0.000 0.508 83 D N -0.007 120.406 120.400 0.021 0.000 2.183 83 D HA -0.134 4.506 4.640 0.001 0.000 0.203 83 D C 2.002 178.318 176.300 0.027 0.000 0.969 83 D CA 0.921 54.933 54.000 0.019 0.000 0.842 83 D CB -0.575 40.234 40.800 0.014 0.000 0.957 83 D HN 0.362 8.732 8.370 -0.000 0.000 0.484 84 L N 0.575 121.816 121.223 0.030 0.000 2.095 84 L HA -0.062 4.279 4.340 0.001 0.000 0.204 84 L C 2.831 179.741 176.870 0.066 0.000 1.080 84 L CA 0.338 55.201 54.840 0.039 0.000 0.759 84 L CB -0.297 41.778 42.059 0.026 0.000 0.914 84 L HN -0.108 8.122 8.230 -0.000 0.000 0.439 85 V N -0.074 119.878 119.914 0.063 0.000 2.469 85 V HA -0.255 3.866 4.120 0.001 0.000 0.251 85 V C 2.583 178.751 176.094 0.123 0.000 1.064 85 V CA 1.560 63.920 62.300 0.100 0.000 1.066 85 V CB -0.430 31.436 31.823 0.073 0.000 0.667 85 V HN 0.425 8.615 8.190 -0.000 0.000 0.461 86 E N -0.037 120.205 120.200 0.070 0.000 2.046 86 E HA -0.143 4.208 4.350 0.001 0.000 0.190 86 E C 2.317 178.937 176.600 0.034 0.000 0.982 86 E CA 0.775 57.199 56.400 0.040 0.000 0.800 86 E CB -0.262 29.450 29.700 0.019 0.000 0.756 86 E HN 0.460 8.820 8.360 -0.000 0.000 0.449 87 K N 0.440 120.868 120.400 0.048 0.000 2.160 87 K HA -0.190 4.130 4.320 0.001 0.000 0.206 87 K C 2.119 178.756 176.600 0.061 0.000 1.047 87 K CA 1.006 57.317 56.287 0.040 0.000 0.930 87 K CB -0.712 31.816 32.500 0.048 0.000 0.720 87 K HN 0.260 8.510 8.250 -0.000 0.000 0.450 88 Y N 1.487 121.773 120.300 -0.024 0.000 2.138 88 Y HA -0.062 4.489 4.550 0.000 0.000 0.286 88 Y C 2.162 178.033 175.900 -0.048 0.000 1.115 88 Y CA 1.058 59.142 58.100 -0.027 0.000 1.105 88 Y CB -0.596 37.859 38.460 -0.008 0.000 1.004 88 Y HN -0.155 8.125 8.280 -0.000 0.000 0.494 89 L N 0.026 121.146 121.223 -0.172 0.000 1.978 89 L HA -0.324 4.017 4.340 0.001 0.000 0.218 89 L C 2.456 179.160 176.870 -0.278 0.000 1.075 89 L CA 1.684 56.356 54.840 -0.280 0.000 0.767 89 L CB -0.932 41.091 42.059 -0.060 0.000 0.890 89 L HN 0.338 8.568 8.230 -0.000 0.000 0.434 90 I N -0.223 120.247 120.570 -0.166 0.000 2.194 90 I HA -0.328 3.843 4.170 0.001 0.000 0.246 90 I C 2.722 178.697 176.117 -0.236 0.000 1.093 90 I CA 1.555 62.760 61.300 -0.158 0.000 1.355 90 I CB -1.182 36.761 38.000 -0.094 0.000 1.046 90 I HN 0.382 8.592 8.210 -0.000 0.000 0.413 91 R N 0.899 121.245 120.500 -0.256 0.000 2.083 91 R HA -0.204 4.136 4.340 0.001 0.000 0.237 91 R C 2.512 178.451 176.300 -0.601 0.000 1.137 91 R CA 1.749 57.660 56.100 -0.315 0.000 0.951 91 R CB -0.254 29.923 30.300 -0.205 0.000 0.851 91 R HN 0.216 8.486 8.270 -0.000 0.000 0.434 92 R N 0.113 120.210 120.500 -0.673 0.000 2.148 92 R HA -0.119 4.221 4.340 0.001 0.000 0.227 92 R C 2.213 178.128 176.300 -0.641 0.000 1.103 92 R CA 1.550 57.150 56.100 -0.834 0.000 0.983 92 R CB -0.062 29.855 30.300 -0.639 0.000 0.874 92 R HN 0.367 8.637 8.270 -0.000 0.000 0.451 93 Q N -0.002 119.554 119.800 -0.407 0.000 2.245 93 Q HA -0.067 4.273 4.340 0.001 0.000 0.201 93 Q C 0.903 176.778 176.000 -0.208 0.000 0.955 93 Q CA 0.843 56.511 55.803 -0.226 0.000 0.870 93 Q CB 0.189 28.835 28.738 -0.155 0.000 0.945 93 Q HN 0.403 8.673 8.270 -0.000 0.000 0.461 94 N N -0.051 118.467 118.700 -0.302 0.000 2.573 94 N HA -0.136 4.604 4.740 0.001 0.000 0.187 94 N C 0.978 176.434 175.510 -0.089 0.000 1.107 94 N CA 0.684 53.620 53.050 -0.190 0.000 0.918 94 N CB -0.106 38.267 38.487 -0.190 0.000 0.966 94 N HN 0.336 8.716 8.380 -0.000 0.000 0.448 95 Y N 1.781 122.055 120.300 -0.045 0.000 2.128 95 Y HA -0.120 4.430 4.550 0.000 0.000 0.284 95 Y C 2.166 178.051 175.900 -0.025 0.000 1.154 95 Y CA 0.539 58.619 58.100 -0.034 0.000 1.149 95 Y CB -0.768 37.669 38.460 -0.038 0.000 0.976 95 Y HN 0.157 8.437 8.280 -0.000 0.000 0.505 96 E N -0.383 119.901 120.200 0.139 0.000 2.301 96 E HA -0.201 4.150 4.350 0.001 0.000 0.202 96 E C 1.820 178.449 176.600 0.049 0.000 1.017 96 E CA 1.516 57.959 56.400 0.071 0.000 0.831 96 E CB -0.266 29.456 29.700 0.037 0.000 0.742 96 E HN 0.366 8.726 8.360 -0.000 0.000 0.491 97 S N 0.101 115.830 115.700 0.047 0.000 2.593 97 S HA 0.047 4.517 4.470 0.001 0.000 0.217 97 S C 1.008 175.630 174.600 0.036 0.000 0.966 97 S CA 0.329 58.547 58.200 0.030 0.000 0.914 97 S CB 0.264 63.471 63.200 0.012 0.000 0.776 97 S HN 0.081 8.391 8.310 -0.000 0.000 0.523 98 L N 1.371 122.628 121.223 0.058 0.000 2.910 98 L HA 0.342 4.682 4.340 0.001 0.000 0.252 98 L C 0.974 177.862 176.870 0.030 0.000 1.195 98 L CA -0.076 54.793 54.840 0.048 0.000 1.003 98 L CB -0.314 41.790 42.059 0.074 0.000 1.328 98 L HN 0.147 8.377 8.230 -0.000 0.000 0.540 99 S N -0.987 114.728 115.700 0.025 0.000 2.647 99 S HA 0.796 5.266 4.470 0.001 0.000 0.284 99 S C -0.011 174.593 174.600 0.008 0.000 1.134 99 S CA -0.684 57.523 58.200 0.011 0.000 1.027 99 S CB 1.508 64.714 63.200 0.010 0.000 1.180 99 S HN 0.173 8.483 8.310 -0.000 0.000 0.521 100 K N 0.000 120.402 120.400 0.003 0.000 2.780 100 K HA 0.000 4.320 4.320 0.001 0.000 0.191 100 K CA 0.000 56.288 56.287 0.002 0.000 0.838 100 K CB 0.000 32.501 32.500 0.001 0.000 1.064 100 K HN 0.000 8.250 8.250 -0.000 0.000 0.543