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 1lc1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 1 G C 0.000 174.910 174.900 0.016 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 D N 0.712 121.123 120.400 0.018 0.000 2.581 2 D HA 0.365 5.010 4.640 0.009 0.000 0.232 2 D C -0.065 176.247 176.300 0.021 0.000 1.143 2 D CA -0.890 53.118 54.000 0.013 0.000 0.881 2 D CB 4.152 44.955 40.800 0.005 0.000 1.500 2 D HN 0.046 8.800 8.370 0.023 -0.370 0.458 3 V N 2.049 121.974 119.914 0.018 0.000 2.261 3 V HA -0.358 3.808 4.120 0.077 0.000 0.246 3 V C 1.900 177.994 176.094 0.000 0.000 1.047 3 V CA 4.006 66.328 62.300 0.037 0.000 1.015 3 V CB -0.038 31.801 31.823 0.027 0.000 0.642 3 V HN 0.313 8.508 8.190 0.008 0.000 0.446 4 E N 0.112 120.298 120.200 -0.024 0.000 2.033 4 E HA -0.263 4.040 4.350 -0.078 0.000 0.199 4 E C 2.306 178.869 176.600 -0.063 0.000 1.011 4 E CA 3.578 59.947 56.400 -0.052 0.000 0.815 4 E CB -1.118 28.562 29.700 -0.033 0.000 0.755 4 E HN 0.371 8.723 8.360 -0.012 0.000 0.451 5 K N -2.359 118.023 120.400 -0.029 0.000 2.218 5 K HA -0.318 3.989 4.320 -0.021 0.000 0.205 5 K C 2.366 178.956 176.600 -0.016 0.000 1.046 5 K CA 2.883 59.160 56.287 -0.017 0.000 0.933 5 K CB -0.557 31.946 32.500 0.005 0.000 0.728 5 K HN 0.302 8.543 8.250 -0.016 0.000 0.454 6 G N -1.421 107.369 108.800 -0.017 0.000 2.417 6 G HA2 -0.114 3.898 3.960 0.086 0.000 0.212 6 G HA3 -0.114 4.054 3.960 0.129 -0.131 0.212 6 G C 0.644 175.413 174.900 -0.217 0.000 1.187 6 G CA 1.515 46.630 45.100 0.024 0.000 0.804 6 G HN -0.096 8.007 8.290 -0.018 0.176 0.534 7 K N 2.286 122.336 120.400 -0.583 0.000 2.057 7 K HA -0.341 3.001 4.320 -1.631 0.000 0.207 7 K C 2.227 178.623 176.600 -0.341 0.000 1.049 7 K CA 3.186 58.913 56.287 -0.934 0.000 0.931 7 K CB -0.223 31.759 32.500 -0.864 0.000 0.714 7 K HN 0.049 8.075 8.250 -0.372 0.000 0.440 8 K N -1.383 118.905 120.400 -0.186 0.000 2.057 8 K HA -0.266 4.003 4.320 -0.085 0.000 0.207 8 K C 1.952 178.523 176.600 -0.048 0.000 1.049 8 K CA 2.513 58.746 56.287 -0.090 0.000 0.931 8 K CB -0.610 31.852 32.500 -0.065 0.000 0.714 8 K HN -0.103 8.034 8.250 -0.187 0.000 0.440 9 I N -0.677 119.877 120.570 -0.027 0.000 2.500 9 I HA -0.283 3.878 4.170 -0.015 0.000 0.252 9 I C 0.678 176.798 176.117 0.004 0.000 1.142 9 I CA 0.682 61.982 61.300 0.000 0.000 1.451 9 I CB 0.287 38.304 38.000 0.028 0.000 1.093 9 I HN -0.871 7.317 8.210 -0.037 0.000 0.430 10 F N 1.805 121.692 119.950 -0.105 0.000 2.095 10 F HA -0.300 4.208 4.527 -0.033 0.000 0.298 10 F C 1.768 177.512 175.800 -0.092 0.000 1.104 10 F CA 3.762 61.716 58.000 -0.077 0.000 1.232 10 F CB 0.088 39.053 39.000 -0.058 0.000 0.987 10 F HN 0.256 8.514 8.300 0.107 0.106 0.475 11 V N -3.987 115.993 119.914 0.110 0.000 3.026 11 V HA -0.425 3.747 4.120 0.088 0.000 0.265 11 V C 0.234 176.285 176.094 -0.071 0.000 1.121 11 V CA 2.386 64.708 62.300 0.036 0.000 1.142 11 V CB -0.217 31.622 31.823 0.027 0.000 0.730 11 V HN 0.189 8.335 8.190 0.106 0.107 0.503 12 Q N -2.475 117.265 119.800 -0.100 0.000 2.178 12 Q HA -0.047 4.243 4.340 -0.084 0.000 0.195 12 Q C 1.172 177.067 176.000 -0.175 0.000 0.960 12 Q CA 1.863 57.603 55.803 -0.105 0.000 0.843 12 Q CB 0.852 29.551 28.738 -0.064 0.000 0.927 12 Q HN -0.621 7.375 8.270 -0.094 0.218 0.487 13 K N -3.963 116.280 120.400 -0.262 0.000 2.360 13 K HA 0.156 4.259 4.320 -0.362 0.000 0.196 13 K C 0.394 176.623 176.600 -0.618 0.000 1.049 13 K CA 1.292 57.327 56.287 -0.421 0.000 1.049 13 K CB 1.817 34.080 32.500 -0.395 0.000 0.881 13 K HN 0.132 8.248 8.250 -0.224 0.000 0.542 14 C N -2.311 116.596 119.300 -0.654 0.000 2.544 14 C HA 0.299 4.412 4.460 -0.579 0.000 0.475 14 C C 0.812 175.388 174.990 -0.690 0.000 1.360 14 C CA 0.758 59.255 59.018 -0.868 0.000 2.555 14 C CB 2.321 29.008 27.740 -1.755 0.000 3.012 14 C HN 0.353 8.124 8.230 -0.604 0.096 0.552 15 A N 1.244 123.694 122.820 -0.616 0.000 2.125 15 A HA -0.234 4.233 4.320 0.030 -0.129 0.219 15 A C 1.300 178.813 177.584 -0.118 0.000 1.156 15 A CA 2.615 54.570 52.037 -0.136 0.000 0.671 15 A CB -0.712 18.319 19.000 0.051 0.000 0.794 15 A HN 0.486 8.095 8.150 -0.721 0.109 0.459 16 Q N -3.172 116.516 119.800 -0.186 0.000 2.376 16 Q HA -0.276 3.993 4.340 -0.117 0.000 0.211 16 Q C 0.272 176.175 176.000 -0.162 0.000 0.986 16 Q CA 2.630 58.336 55.803 -0.162 0.000 0.886 16 Q CB -0.417 28.202 28.738 -0.199 0.000 0.927 16 Q HN 0.477 8.545 8.270 -0.259 0.047 0.457 17 C N -5.458 113.722 119.300 -0.199 0.000 3.558 17 C HA 0.107 4.435 4.460 -0.221 0.000 0.564 17 C C -1.298 173.496 174.990 -0.327 0.000 1.255 17 C CA 1.169 60.021 59.018 -0.277 0.000 2.589 17 C CB 3.180 30.698 27.740 -0.370 0.000 3.649 17 C HN 0.231 8.167 8.230 -0.205 0.171 0.478 18 H N 1.266 120.247 119.070 -0.149 0.000 2.565 18 H HA 0.443 5.094 4.556 -0.097 -0.153 0.231 18 H C -0.167 175.202 175.328 0.067 0.000 1.692 18 H CA -1.238 54.783 56.048 -0.046 0.000 1.269 18 H CB -1.431 28.364 29.762 0.055 0.000 1.615 18 H HN 0.477 8.624 8.280 -0.050 0.103 0.554 19 T N 6.836 121.443 114.554 0.088 0.000 4.320 19 T HA -0.170 4.260 4.350 0.132 0.000 0.221 19 T C 0.255 175.003 174.700 0.081 0.000 0.896 19 T CA 1.117 63.265 62.100 0.079 0.000 0.928 19 T CB -1.357 67.508 68.868 -0.004 0.000 1.369 19 T HN 0.087 8.323 8.240 -0.006 0.000 0.836 20 V N 4.149 124.157 119.914 0.155 0.000 2.488 20 V HA -0.327 3.810 4.120 0.029 0.000 0.246 20 V C 0.487 176.612 176.094 0.052 0.000 1.046 20 V CA 3.030 65.374 62.300 0.074 0.000 1.053 20 V CB 0.416 32.264 31.823 0.043 0.000 0.679 20 V HN 0.354 8.619 8.190 0.295 0.101 0.458 21 E N -0.701 119.558 120.200 0.098 0.000 2.347 21 E HA -0.182 4.187 4.350 0.032 0.000 0.196 21 E C -0.540 176.080 176.600 0.033 0.000 1.008 21 E CA 1.263 57.700 56.400 0.061 0.000 0.852 21 E CB 0.220 29.981 29.700 0.101 0.000 0.783 21 E HN 0.162 8.644 8.360 0.203 0.000 0.505 22 K N -0.916 119.502 120.400 0.030 0.000 2.588 22 K HA 0.126 4.448 4.320 0.005 0.000 0.250 22 K C -0.830 175.770 176.600 -0.001 0.000 0.972 22 K CA -0.130 56.163 56.287 0.010 0.000 0.821 22 K CB 1.558 34.063 32.500 0.007 0.000 1.249 22 K HN -0.765 7.467 8.250 0.045 0.045 0.442 23 G N 3.102 111.897 108.800 -0.010 0.000 2.273 23 G HA2 -0.268 3.680 3.960 -0.020 0.000 0.280 23 G HA3 -0.268 3.677 3.960 -0.024 0.000 0.280 23 G C 0.774 175.652 174.900 -0.038 0.000 1.047 23 G CA -0.021 45.066 45.100 -0.022 0.000 0.869 23 G HN 0.416 8.702 8.290 -0.007 0.000 0.502 24 G N -1.912 106.871 108.800 -0.029 0.000 2.900 24 G HA2 -0.421 3.741 3.960 -0.021 0.000 0.335 24 G HA3 -0.421 3.522 3.960 -0.028 0.000 0.335 24 G C -1.196 173.641 174.900 -0.104 0.000 0.194 24 G CA 0.620 45.696 45.100 -0.040 0.000 1.227 24 G HN -0.014 8.247 8.290 -0.015 0.020 0.354 25 K N 2.412 122.731 120.400 -0.135 0.000 2.617 25 K HA 0.253 4.265 4.320 -0.514 0.000 0.293 25 K C -2.546 173.932 176.600 -0.205 0.000 1.034 25 K CA -1.316 54.800 56.287 -0.285 0.000 0.884 25 K CB 4.462 36.846 32.500 -0.193 0.000 1.541 25 K HN 0.040 8.126 8.250 -0.068 0.123 0.409 26 H N -4.053 114.926 119.070 -0.152 0.000 3.275 26 H HA 0.508 4.939 4.556 -0.356 -0.088 0.326 26 H C -0.942 174.174 175.328 -0.353 0.000 1.096 26 H CA -1.337 54.502 56.048 -0.347 0.000 1.579 26 H CB 0.218 29.702 29.762 -0.463 0.000 1.834 26 H HN 0.052 8.031 8.280 -0.501 0.000 0.510 27 K N 3.182 123.473 120.400 -0.182 0.000 2.244 27 K HA 0.071 4.388 4.320 -0.005 0.000 0.200 27 K C 0.821 177.367 176.600 -0.091 0.000 1.052 27 K CA 0.968 57.199 56.287 -0.093 0.000 0.980 27 K CB 1.268 33.718 32.500 -0.083 0.000 0.838 27 K HN 0.740 8.852 8.250 -0.230 0.000 0.481 28 T N -3.476 110.930 114.554 -0.248 0.000 3.328 28 T HA 0.225 4.687 4.350 0.187 0.000 0.297 28 T C -1.300 173.251 174.700 -0.249 0.000 0.882 28 T CA 0.168 62.213 62.100 -0.092 0.000 0.906 28 T CB 2.657 71.512 68.868 -0.022 0.000 1.210 28 T HN -0.081 7.827 8.240 -0.372 0.108 0.631 29 G N 0.719 109.041 108.800 -0.798 0.000 2.672 29 G HA2 0.544 4.352 3.960 -0.254 0.000 0.292 29 G HA3 0.544 3.620 3.960 -1.473 0.000 0.292 29 G C -3.615 170.739 174.900 -0.910 0.000 1.375 29 G CA -1.707 42.855 45.100 -0.898 0.000 0.890 29 G HN -0.734 6.996 8.290 -0.836 0.058 0.476 30 P HA 0.065 4.276 4.420 -0.349 0.000 0.272 30 P C -0.710 176.629 177.300 0.064 0.000 1.230 30 P CA -1.135 61.917 63.100 -0.079 0.000 0.788 30 P CB 1.141 32.993 31.700 0.252 0.000 0.949 31 N N -1.068 117.628 118.700 -0.007 0.000 2.454 31 N HA -0.242 4.527 4.740 0.048 0.000 0.260 31 N C 0.200 175.565 175.510 -0.242 0.000 1.218 31 N CA 0.436 53.455 53.050 -0.052 0.000 0.904 31 N CB 0.021 38.486 38.487 -0.036 0.000 1.065 31 N HN 0.316 8.736 8.380 0.067 0.000 0.462 32 L N 3.564 124.717 121.223 -0.116 0.000 2.544 32 L HA -0.082 4.176 4.340 -0.138 0.000 0.240 32 L C -0.326 176.551 176.870 0.013 0.000 1.421 32 L CA -0.702 54.068 54.840 -0.116 0.000 1.206 32 L CB -2.210 39.751 42.059 -0.163 0.000 1.463 32 L HN 0.523 8.739 8.230 -0.023 0.000 0.437 33 H N 0.141 119.231 119.070 0.033 0.000 3.643 33 H HA -0.150 4.424 4.556 0.032 0.000 0.219 33 H C 0.895 176.250 175.328 0.045 0.000 1.120 33 H CA -1.916 54.160 56.048 0.048 0.000 1.448 33 H CB -2.154 27.662 29.762 0.090 0.000 1.639 33 H HN 0.492 8.434 8.280 -0.411 0.091 0.574 34 G N 4.653 113.543 108.800 0.151 0.000 2.305 34 G HA2 -0.482 3.512 3.960 0.056 0.000 0.287 34 G HA3 -0.482 3.528 3.960 0.083 0.000 0.287 34 G C -0.466 174.513 174.900 0.132 0.000 1.036 34 G CA 0.865 46.023 45.100 0.097 0.000 0.887 34 G HN 0.065 8.415 8.290 0.100 0.000 0.505 35 L N -2.326 118.998 121.223 0.169 0.000 2.042 35 L HA -0.238 4.227 4.340 0.208 0.000 0.210 35 L C 0.708 177.713 176.870 0.225 0.000 1.076 35 L CA 2.468 57.427 54.840 0.199 0.000 0.749 35 L CB 0.510 42.620 42.059 0.086 0.000 0.893 35 L HN -0.842 7.466 8.230 0.130 0.000 0.432 36 F N -2.731 117.242 119.950 0.037 0.000 2.502 36 F HA -0.252 4.494 4.527 0.101 -0.158 0.361 36 F C 1.192 177.021 175.800 0.049 0.000 1.157 36 F CA 1.869 59.899 58.000 0.050 0.000 1.096 36 F CB -1.466 37.534 39.000 0.001 0.000 1.141 36 F HN -0.246 8.368 8.300 0.522 0.000 0.579 37 G N 5.155 114.016 108.800 0.101 0.000 2.253 37 G HA2 -0.273 3.707 3.960 0.033 0.000 0.209 37 G HA3 -0.273 3.732 3.960 0.075 0.000 0.209 37 G C -0.584 174.337 174.900 0.035 0.000 0.997 37 G CA -0.400 44.736 45.100 0.060 0.000 0.640 37 G HN 0.876 9.066 8.290 0.018 0.111 0.496 38 R N 0.818 121.356 120.500 0.063 0.000 2.546 38 R HA 0.243 4.588 4.340 0.009 0.000 0.266 38 R C -0.864 175.447 176.300 0.019 0.000 1.086 38 R CA -1.114 55.010 56.100 0.041 0.000 1.160 38 R CB 1.445 31.774 30.300 0.049 0.000 1.138 38 R HN 0.210 8.362 8.270 0.105 0.181 0.567 39 K N -0.546 119.838 120.400 -0.027 0.000 2.107 39 K HA 0.097 4.301 4.320 -0.194 0.000 0.251 39 K C -0.558 176.037 176.600 -0.008 0.000 1.012 39 K CA -0.760 55.472 56.287 -0.091 0.000 0.920 39 K CB 0.606 33.052 32.500 -0.090 0.000 1.033 39 K HN 0.155 8.388 8.250 -0.028 0.000 0.478 40 T N -0.219 114.265 114.554 -0.116 0.000 2.754 40 T HA -0.073 4.468 4.350 0.318 0.000 0.286 40 T C 1.000 175.721 174.700 0.035 0.000 0.997 40 T CA 0.476 62.612 62.100 0.060 0.000 0.982 40 T CB 0.600 69.431 68.868 -0.062 0.000 1.027 40 T HN 0.016 8.092 8.240 -0.273 0.000 0.529 41 G N 3.471 112.331 108.800 0.101 0.000 2.303 41 G HA2 -0.199 3.888 3.960 0.211 0.000 0.260 41 G HA3 -0.199 3.804 3.960 0.071 0.000 0.260 41 G C -0.167 174.852 174.900 0.199 0.000 1.106 41 G CA 0.675 45.863 45.100 0.146 0.000 0.900 41 G HN 0.551 8.895 8.290 0.091 0.000 0.495 42 Q N -3.067 116.922 119.800 0.315 0.000 2.089 42 Q HA 0.089 4.502 4.340 0.122 0.000 0.227 42 Q C 0.087 176.344 176.000 0.428 0.000 0.774 42 Q CA -0.564 55.355 55.803 0.194 0.000 0.960 42 Q CB 2.051 30.666 28.738 -0.205 0.000 1.179 42 Q HN -0.061 8.491 8.270 0.470 0.000 0.460 43 A N 3.553 126.738 122.820 0.609 0.000 2.425 43 A HA 0.212 4.832 4.320 0.500 0.000 0.249 43 A C -1.226 176.475 177.584 0.195 0.000 1.084 43 A CA -1.477 50.807 52.037 0.412 0.000 0.781 43 A CB 0.019 19.181 19.000 0.271 0.000 1.019 43 A HN -0.338 8.245 8.150 0.721 0.000 0.490 44 P HA 0.030 4.532 4.420 0.136 0.000 0.230 44 P C -0.566 176.810 177.300 0.128 0.000 1.791 44 P CA -0.104 63.105 63.100 0.183 0.000 1.020 44 P CB -2.045 29.788 31.700 0.222 0.000 1.977 45 G N 1.638 110.432 108.800 -0.010 0.000 2.194 45 G HA2 -0.354 3.550 3.960 -0.093 0.000 0.236 45 G HA3 -0.354 3.602 3.960 -0.007 0.000 0.236 45 G C -1.203 173.557 174.900 -0.234 0.000 0.987 45 G CA -0.346 44.706 45.100 -0.080 0.000 0.635 45 G HN 0.383 8.588 8.290 -0.023 0.071 0.520 46 F N 3.738 123.341 119.950 -0.577 0.000 2.506 46 F HA -0.096 4.091 4.527 -0.566 0.000 0.353 46 F C -0.891 174.430 175.800 -0.798 0.000 1.194 46 F CA -0.872 56.674 58.000 -0.755 0.000 1.048 46 F CB -0.512 37.856 39.000 -1.053 0.000 1.160 46 F HN -0.137 7.899 8.300 -0.330 0.066 0.598 47 T N 11.563 125.509 114.554 -1.012 0.000 3.414 47 T HA 0.051 3.998 4.350 -0.670 0.000 0.304 47 T C -0.860 173.419 174.700 -0.701 0.000 1.241 47 T CA -0.305 61.368 62.100 -0.710 0.000 1.076 47 T CB -1.118 67.540 68.868 -0.349 0.000 1.134 47 T HN -0.002 7.836 8.240 -0.670 0.000 0.759 48 Y N 5.875 125.800 120.300 -0.625 0.000 2.282 48 Y HA 0.153 4.455 4.550 -0.413 0.000 0.335 48 Y C 0.254 176.058 175.900 -0.160 0.000 1.335 48 Y CA -3.256 54.611 58.100 -0.389 0.000 1.529 48 Y CB -0.178 38.142 38.460 -0.233 0.000 1.429 48 Y HN -0.335 7.028 8.280 -1.445 0.050 0.563 49 T N -3.883 110.761 114.554 0.151 0.000 2.856 49 T HA -0.131 4.251 4.350 0.054 0.000 0.306 49 T C 0.543 175.276 174.700 0.054 0.000 1.062 49 T CA -0.411 61.733 62.100 0.074 0.000 1.083 49 T CB 0.942 69.843 68.868 0.055 0.000 0.984 49 T HN -0.100 8.236 8.240 0.159 0.000 0.542 50 D N 1.144 121.563 120.400 0.032 0.000 2.117 50 D HA -0.323 4.341 4.640 0.040 0.000 0.198 50 D C 1.860 178.149 176.300 -0.020 0.000 0.982 50 D CA 3.197 57.207 54.000 0.017 0.000 0.828 50 D CB 0.181 40.988 40.800 0.011 0.000 0.967 50 D HN 0.398 8.785 8.370 0.029 0.000 0.464 51 A N -0.919 121.889 122.820 -0.020 0.000 1.933 51 A HA -0.296 4.001 4.320 -0.039 0.000 0.218 51 A C 1.695 179.241 177.584 -0.063 0.000 1.175 51 A CA 2.787 54.803 52.037 -0.035 0.000 0.628 51 A CB -0.777 18.214 19.000 -0.016 0.000 0.814 51 A HN 0.212 8.360 8.150 -0.004 0.000 0.444 52 N N -1.837 116.821 118.700 -0.071 0.000 2.006 52 N HA -0.351 4.344 4.740 -0.074 0.000 0.196 52 N C 1.935 177.352 175.510 -0.154 0.000 1.057 52 N CA 3.168 56.157 53.050 -0.102 0.000 0.853 52 N CB -0.471 37.952 38.487 -0.106 0.000 1.051 52 N HN -0.217 8.130 8.380 -0.056 0.000 0.423 53 K N -1.719 118.575 120.400 -0.177 0.000 2.044 53 K HA -0.359 3.878 4.320 -0.137 0.000 0.210 53 K C 3.235 179.771 176.600 -0.107 0.000 1.049 53 K CA 2.720 58.928 56.287 -0.132 0.000 0.927 53 K CB -0.486 31.974 32.500 -0.067 0.000 0.713 53 K HN -0.056 8.054 8.250 -0.232 0.000 0.443 54 N N -0.906 117.743 118.700 -0.086 0.000 2.149 54 N HA -0.230 4.474 4.740 -0.061 0.000 0.188 54 N C 1.878 177.327 175.510 -0.102 0.000 1.019 54 N CA 2.501 55.507 53.050 -0.074 0.000 0.857 54 N CB -0.088 38.367 38.487 -0.053 0.000 0.997 54 N HN -0.363 7.959 8.380 -0.080 0.010 0.426 55 K N -2.652 117.668 120.400 -0.133 0.000 2.283 55 K HA -0.144 4.087 4.320 -0.148 0.000 0.202 55 K C 0.784 177.254 176.600 -0.217 0.000 1.048 55 K CA 0.418 56.601 56.287 -0.173 0.000 0.948 55 K CB 0.247 32.625 32.500 -0.203 0.000 0.742 55 K HN -0.122 8.052 8.250 -0.127 0.000 0.458 56 G N -1.732 106.930 108.800 -0.229 0.000 2.180 56 G HA2 -0.371 3.502 3.960 -0.225 0.000 0.263 56 G HA3 -0.371 3.481 3.960 -0.181 0.000 0.263 56 G C 1.076 175.783 174.900 -0.322 0.000 0.989 56 G CA 1.385 46.343 45.100 -0.238 0.000 0.692 56 G HN -0.201 7.805 8.290 -0.199 0.164 0.526 57 I N -4.238 116.073 120.570 -0.432 0.000 3.055 57 I HA -0.227 3.761 4.170 -0.302 0.000 0.277 57 I C -0.112 175.749 176.117 -0.427 0.000 1.306 57 I CA -0.689 60.354 61.300 -0.428 0.000 1.426 57 I CB -2.118 35.579 38.000 -0.506 0.000 1.081 57 I HN 0.008 7.889 8.210 -0.432 0.070 0.502 58 T N -0.282 113.969 114.554 -0.506 0.000 0.587 58 T HA -0.468 3.787 4.350 -0.382 -0.134 0.768 58 T C -0.658 173.803 174.700 -0.399 0.000 0.992 58 T CA 2.290 64.153 62.100 -0.395 0.000 4.050 58 T CB -0.747 68.001 68.868 -0.199 0.000 2.287 58 T HN -0.602 7.214 8.240 -0.518 0.113 0.395 59 W N 7.009 128.221 121.300 -0.148 0.000 2.356 59 W HA 0.192 4.705 4.660 -0.245 0.000 0.311 59 W C -0.309 175.954 176.519 -0.426 0.000 1.328 59 W CA -0.297 56.892 57.345 -0.261 0.000 1.251 59 W CB 0.629 29.953 29.460 -0.227 0.000 1.280 59 W HN 0.777 8.856 8.180 -0.170 0.000 0.524 60 K N 0.840 121.052 120.400 -0.314 0.000 2.614 60 K HA 0.223 3.841 4.320 -1.170 0.000 0.293 60 K C -0.829 175.453 176.600 -0.529 0.000 1.045 60 K CA -0.986 54.940 56.287 -0.602 0.000 0.880 60 K CB 1.420 33.820 32.500 -0.168 0.000 1.552 60 K HN 0.261 8.451 8.250 -0.100 0.000 0.404 61 E N 0.681 120.793 120.200 -0.145 0.000 2.065 61 E HA -0.527 4.008 4.350 0.307 0.000 0.201 61 E C 1.673 178.304 176.600 0.052 0.000 1.016 61 E CA 3.534 60.030 56.400 0.160 0.000 0.818 61 E CB -0.687 29.175 29.700 0.270 0.000 0.749 61 E HN 0.578 8.963 8.360 0.042 0.000 0.453 62 E N -1.805 118.403 120.200 0.014 0.000 2.049 62 E HA -0.288 4.055 4.350 -0.012 0.000 0.198 62 E C 2.273 178.829 176.600 -0.075 0.000 1.007 62 E CA 3.641 60.030 56.400 -0.018 0.000 0.809 62 E CB -0.574 29.119 29.700 -0.012 0.000 0.749 62 E HN 0.385 8.757 8.360 0.020 0.000 0.450 63 T N -1.284 113.244 114.554 -0.043 0.000 2.857 63 T HA -0.214 3.945 4.350 -0.317 0.000 0.266 63 T C 1.781 176.581 174.700 0.165 0.000 1.048 63 T CA 3.381 65.468 62.100 -0.022 0.000 1.139 63 T CB -0.299 68.621 68.868 0.086 0.000 0.874 63 T HN -0.666 7.556 8.240 -0.031 0.000 0.455 64 L N 0.890 122.252 121.223 0.231 0.000 2.313 64 L HA -0.177 4.443 4.340 0.466 0.000 0.214 64 L C 1.710 178.681 176.870 0.168 0.000 1.119 64 L CA 2.595 57.589 54.840 0.255 0.000 0.809 64 L CB -0.289 41.814 42.059 0.073 0.000 0.933 64 L HN 0.387 8.672 8.230 0.093 0.000 0.449 65 M N 0.668 120.312 119.600 0.072 0.000 2.059 65 M HA -0.540 3.979 4.480 0.065 0.000 0.259 65 M C 2.064 178.341 176.300 -0.039 0.000 1.072 65 M CA 4.826 60.144 55.300 0.030 0.000 1.117 65 M CB -0.316 32.293 32.600 0.015 0.000 1.320 65 M HN 0.134 8.356 8.290 0.044 0.095 0.408 66 E N -1.444 118.642 120.200 -0.191 0.000 2.110 66 E HA -0.292 3.951 4.350 -0.179 0.000 0.193 66 E C 2.266 178.747 176.600 -0.198 0.000 0.988 66 E CA 2.715 58.913 56.400 -0.336 0.000 0.804 66 E CB -0.323 28.886 29.700 -0.818 0.000 0.745 66 E HN -0.191 8.031 8.360 -0.230 0.000 0.458 67 Y N 0.262 120.444 120.300 -0.196 0.000 2.092 67 Y HA -0.314 4.424 4.550 0.314 0.000 0.282 67 Y C 2.124 178.104 175.900 0.132 0.000 1.126 67 Y CA 3.277 61.486 58.100 0.182 0.000 1.111 67 Y CB 0.231 38.983 38.460 0.487 0.000 0.987 67 Y HN 0.036 8.167 8.280 -0.064 0.111 0.489 68 L N -2.477 118.759 121.223 0.021 0.000 2.362 68 L HA -0.252 3.919 4.340 -0.283 0.000 0.219 68 L C 1.658 178.491 176.870 -0.062 0.000 1.134 68 L CA 1.896 56.693 54.840 -0.073 0.000 0.807 68 L CB -1.151 40.970 42.059 0.104 0.000 0.927 68 L HN -0.059 8.215 8.230 0.251 0.107 0.447 69 E N -2.861 117.314 120.200 -0.041 0.000 2.216 69 E HA -0.185 4.141 4.350 -0.041 0.000 0.192 69 E C 0.489 177.049 176.600 -0.066 0.000 0.988 69 E CA 1.979 58.352 56.400 -0.045 0.000 0.834 69 E CB 0.442 30.126 29.700 -0.026 0.000 0.772 69 E HN -0.414 7.916 8.360 -0.020 0.018 0.479 70 N N -2.920 115.735 118.700 -0.074 0.000 2.658 70 N HA 0.354 5.068 4.740 -0.044 0.000 0.238 70 N C -2.406 173.104 175.510 0.001 0.000 1.495 70 N CA -0.895 52.137 53.050 -0.030 0.000 0.883 70 N CB 1.115 39.609 38.487 0.011 0.000 1.463 70 N HN -0.432 7.774 8.380 -0.089 0.120 0.531 71 P HA -0.196 4.225 4.420 -0.093 -0.057 0.214 71 P C 0.991 178.368 177.300 0.130 0.000 1.162 71 P CA 2.407 65.409 63.100 -0.163 0.000 0.874 71 P CB 0.408 31.748 31.700 -0.600 0.000 0.784 72 K N -3.490 116.953 120.400 0.072 0.000 2.362 72 K HA -0.112 4.462 4.320 0.117 -0.184 0.200 72 K C 2.152 178.801 176.600 0.082 0.000 1.046 72 K CA 2.701 59.041 56.287 0.088 0.000 0.952 72 K CB -0.630 31.903 32.500 0.054 0.000 0.753 72 K HN 0.245 8.502 8.250 0.012 0.000 0.466 73 K N -0.019 120.436 120.400 0.091 0.000 2.021 73 K HA -0.240 4.120 4.320 0.067 0.000 0.205 73 K C 2.394 179.084 176.600 0.149 0.000 1.047 73 K CA 2.502 58.848 56.287 0.099 0.000 0.943 73 K CB 0.047 32.601 32.500 0.089 0.000 0.725 73 K HN -0.752 7.500 8.250 0.088 0.050 0.439 74 Y N -1.375 118.971 120.300 0.077 0.000 2.181 74 Y HA -0.323 4.269 4.550 0.069 0.000 0.288 74 Y C -0.510 175.451 175.900 0.101 0.000 1.146 74 Y CA 2.731 60.894 58.100 0.105 0.000 1.164 74 Y CB 1.542 40.109 38.460 0.178 0.000 0.982 74 Y HN -0.255 8.209 8.280 0.306 0.000 0.515 75 I N -9.268 111.324 120.570 0.037 0.000 2.478 75 I HA 0.544 4.613 4.170 -0.168 0.000 0.287 75 I C -2.913 173.231 176.117 0.045 0.000 1.042 75 I CA -3.592 57.676 61.300 -0.052 0.000 1.067 75 I CB 1.944 39.906 38.000 -0.064 0.000 1.233 75 I HN -0.025 8.332 8.210 0.247 0.000 0.431 76 P HA 0.024 4.617 4.420 0.040 -0.148 0.272 76 P C 0.789 178.111 177.300 0.036 0.000 1.240 76 P CA 0.078 63.191 63.100 0.022 0.000 0.791 76 P CB 0.672 32.371 31.700 -0.001 0.000 0.978 77 G N -0.505 108.321 108.800 0.044 0.000 2.196 77 G HA2 -0.390 3.596 3.960 0.043 0.000 0.268 77 G HA3 -0.390 3.589 3.960 0.031 0.000 0.268 77 G C 0.301 175.247 174.900 0.077 0.000 0.975 77 G CA 0.408 45.536 45.100 0.047 0.000 0.648 77 G HN 0.579 8.894 8.290 0.041 0.000 0.538 78 T N 2.270 116.896 114.554 0.119 0.000 2.829 78 T HA -0.147 4.310 4.350 0.178 0.000 0.293 78 T C 0.274 175.068 174.700 0.155 0.000 0.970 78 T CA 2.128 64.338 62.100 0.184 0.000 1.168 78 T CB 0.283 69.338 68.868 0.312 0.000 0.911 78 T HN -0.756 7.473 8.240 0.119 0.083 0.535 79 K N 6.714 127.210 120.400 0.160 0.000 2.504 79 K HA 0.028 4.414 4.320 0.111 0.000 0.199 79 K C -0.582 176.115 176.600 0.161 0.000 1.028 79 K CA -1.134 55.236 56.287 0.139 0.000 1.164 79 K CB 0.176 32.748 32.500 0.121 0.000 0.877 79 K HN 0.345 8.701 8.250 0.177 0.000 0.508 80 M N 1.591 121.308 119.600 0.196 0.000 2.842 80 M HA -0.122 4.483 4.480 0.208 0.000 0.314 80 M C -0.605 175.792 176.300 0.162 0.000 1.646 80 M CA 0.623 56.045 55.300 0.205 0.000 1.484 80 M CB -0.566 32.187 32.600 0.255 0.000 1.727 80 M HN -0.198 8.136 8.290 0.221 0.089 0.468 81 I N 8.421 129.082 120.570 0.151 0.000 2.553 81 I HA -0.168 4.066 4.170 0.106 0.000 0.295 81 I C -1.041 175.216 176.117 0.234 0.000 1.128 81 I CA 1.271 62.654 61.300 0.138 0.000 2.128 81 I CB -2.453 35.609 38.000 0.103 0.000 1.543 81 I HN 0.434 8.728 8.210 0.140 0.000 0.970 82 F N 4.799 124.753 119.950 0.007 0.000 2.460 82 F HA 0.015 4.538 4.527 -0.008 0.000 0.386 82 F C 0.446 176.233 175.800 -0.021 0.000 0.812 82 F CA 1.026 59.022 58.000 -0.007 0.000 0.961 82 F CB 2.109 41.108 39.000 -0.003 0.000 1.034 82 F HN 0.163 8.497 8.300 0.164 0.065 0.620 83 A N -0.088 122.681 122.820 -0.085 0.000 4.555 83 A HA -0.412 3.841 4.320 -0.111 0.000 0.259 83 A C -1.250 176.194 177.584 -0.234 0.000 0.748 83 A CA 1.688 53.632 52.037 -0.155 0.000 1.049 83 A CB -0.726 18.200 19.000 -0.124 0.000 1.015 83 A HN -0.076 8.119 8.150 0.076 0.000 0.674 84 G N -5.796 102.739 108.800 -0.441 0.000 2.579 84 G HA2 0.248 4.312 3.960 -0.148 0.000 0.292 84 G HA3 0.248 4.062 3.960 -0.242 0.000 0.292 84 G C -2.250 172.385 174.900 -0.442 0.000 1.484 84 G CA -0.366 44.546 45.100 -0.313 0.000 0.813 84 G HN -0.611 7.074 8.290 -0.838 0.101 0.515 85 I N -1.523 118.994 120.570 -0.088 0.000 2.499 85 I HA 0.035 4.408 4.170 0.339 0.000 0.243 85 I C -0.578 175.575 176.117 0.060 0.000 1.085 85 I CA 1.134 62.508 61.300 0.122 0.000 1.422 85 I CB 1.055 39.178 38.000 0.204 0.000 1.165 85 I HN 0.588 8.779 8.210 -0.031 0.000 0.440 86 K N -4.153 116.255 120.400 0.014 0.000 3.031 86 K HA -0.134 4.167 4.320 -0.033 0.000 0.290 86 K C -1.170 175.433 176.600 0.006 0.000 3.020 86 K CA 0.258 56.544 56.287 -0.001 0.000 1.588 86 K CB 0.466 32.979 32.500 0.021 0.000 3.223 86 K HN -0.163 8.092 8.250 0.008 0.000 0.272 87 K N 2.102 122.515 120.400 0.022 0.000 2.322 87 K HA 0.015 4.343 4.320 0.013 0.000 0.283 87 K C 0.827 177.443 176.600 0.027 0.000 1.042 87 K CA -0.089 56.211 56.287 0.021 0.000 0.958 87 K CB 0.401 32.916 32.500 0.025 0.000 0.984 87 K HN 0.372 9.098 8.250 0.035 -0.455 0.473 88 K N 5.067 125.479 120.400 0.020 0.000 2.360 88 K HA -0.289 4.048 4.320 0.028 0.000 0.201 88 K C 1.612 178.232 176.600 0.033 0.000 1.046 88 K CA 3.454 59.756 56.287 0.025 0.000 0.945 88 K CB -0.480 32.030 32.500 0.017 0.000 0.750 88 K HN 0.702 8.960 8.250 0.014 0.000 0.464 89 T N 0.977 115.550 114.554 0.032 0.000 2.942 89 T HA -0.204 4.326 4.350 0.036 -0.158 0.265 89 T C 1.635 176.363 174.700 0.047 0.000 1.062 89 T CA 4.211 66.332 62.100 0.035 0.000 1.139 89 T CB -0.337 68.547 68.868 0.027 0.000 0.883 89 T HN 0.049 8.280 8.240 0.026 0.025 0.468 90 E N 2.673 122.905 120.200 0.052 0.000 2.110 90 E HA -0.371 4.019 4.350 0.067 0.000 0.193 90 E C 2.082 178.737 176.600 0.092 0.000 0.988 90 E CA 3.279 59.722 56.400 0.071 0.000 0.804 90 E CB -0.487 29.259 29.700 0.076 0.000 0.745 90 E HN -0.443 7.847 8.360 0.046 0.098 0.458 91 R N -1.220 119.329 120.500 0.082 0.000 2.083 91 R HA -0.374 4.032 4.340 0.109 0.000 0.237 91 R C 2.383 178.737 176.300 0.090 0.000 1.137 91 R CA 2.697 58.850 56.100 0.088 0.000 0.951 91 R CB -0.360 29.978 30.300 0.063 0.000 0.851 91 R HN -0.435 7.798 8.270 0.066 0.077 0.434 92 E N -0.770 119.473 120.200 0.071 0.000 2.049 92 E HA -0.375 4.017 4.350 0.069 0.000 0.198 92 E C 2.198 178.844 176.600 0.075 0.000 1.007 92 E CA 3.416 59.856 56.400 0.066 0.000 0.809 92 E CB -0.290 29.439 29.700 0.048 0.000 0.749 92 E HN -0.042 8.248 8.360 0.059 0.105 0.450 93 D N -0.179 120.267 120.400 0.077 0.000 2.144 93 D HA -0.209 4.562 4.640 0.066 -0.092 0.199 93 D C 2.599 178.980 176.300 0.135 0.000 0.984 93 D CA 2.986 57.036 54.000 0.083 0.000 0.834 93 D CB -0.349 40.492 40.800 0.067 0.000 0.955 93 D HN 0.271 8.572 8.370 0.069 0.111 0.465 94 L N -0.808 120.517 121.223 0.169 0.000 2.042 94 L HA -0.336 4.222 4.340 0.364 0.000 0.210 94 L C 1.625 178.585 176.870 0.151 0.000 1.076 94 L CA 3.762 58.744 54.840 0.238 0.000 0.749 94 L CB -0.425 41.778 42.059 0.240 0.000 0.893 94 L HN 0.463 8.675 8.230 0.145 0.105 0.432 95 I N -1.308 119.339 120.570 0.128 0.000 2.179 95 I HA -0.514 3.769 4.170 0.188 0.000 0.242 95 I C 1.932 178.006 176.117 -0.072 0.000 1.088 95 I CA 2.316 63.678 61.300 0.103 0.000 1.357 95 I CB -1.668 36.429 38.000 0.162 0.000 1.051 95 I HN -0.806 7.388 8.210 0.130 0.094 0.409 96 A N 0.292 123.105 122.820 -0.012 0.000 1.883 96 A HA -0.333 3.942 4.320 -0.075 0.000 0.217 96 A C 2.118 179.668 177.584 -0.058 0.000 1.186 96 A CA 3.228 55.242 52.037 -0.038 0.000 0.624 96 A CB -0.953 18.056 19.000 0.014 0.000 0.822 96 A HN 0.188 8.363 8.150 0.042 0.000 0.444 97 Y N -0.000 120.222 120.300 -0.130 0.000 2.089 97 Y HA -0.376 4.085 4.550 -0.147 0.000 0.282 97 Y C 1.712 177.455 175.900 -0.262 0.000 1.139 97 Y CA 2.132 60.134 58.100 -0.162 0.000 1.123 97 Y CB -0.044 38.345 38.460 -0.119 0.000 0.980 97 Y HN 0.227 8.483 8.280 0.147 0.112 0.493 98 L N -3.221 117.572 121.223 -0.716 0.000 2.291 98 L HA -0.364 3.309 4.340 -1.113 0.000 0.214 98 L C 2.002 178.161 176.870 -1.184 0.000 1.120 98 L CA 1.921 56.214 54.840 -0.911 0.000 0.799 98 L CB -0.474 41.311 42.059 -0.456 0.000 0.925 98 L HN 0.375 8.264 8.230 -0.383 0.111 0.446 99 K N -1.145 118.487 120.400 -1.280 0.000 2.063 99 K HA -0.317 3.141 4.320 -1.435 0.000 0.208 99 K C 1.915 178.213 176.600 -0.504 0.000 1.048 99 K CA 2.749 58.425 56.287 -1.018 0.000 0.928 99 K CB -0.282 31.872 32.500 -0.575 0.000 0.713 99 K HN 0.158 7.855 8.250 -0.922 0.000 0.442 100 K N -1.954 118.224 120.400 -0.370 0.000 2.076 100 K HA -0.102 4.316 4.320 -0.165 -0.198 0.204 100 K C 1.790 178.258 176.600 -0.220 0.000 1.051 100 K CA 1.718 57.877 56.287 -0.213 0.000 0.949 100 K CB 0.158 32.593 32.500 -0.108 0.000 0.726 100 K HN -0.677 7.239 8.250 -0.397 0.096 0.443 101 A N -2.424 120.188 122.820 -0.347 0.000 2.234 101 A HA -0.142 4.074 4.320 -0.173 0.000 0.216 101 A C 0.870 178.339 177.584 -0.192 0.000 1.167 101 A CA 2.604 54.453 52.037 -0.313 0.000 0.698 101 A CB -0.970 17.626 19.000 -0.674 0.000 0.779 101 A HN 0.285 8.032 8.150 -0.486 0.112 0.475 102 T N -3.359 111.103 114.554 -0.154 0.000 3.105 102 T HA 0.048 4.373 4.350 -0.041 0.000 0.253 102 T C -0.312 174.363 174.700 -0.041 0.000 1.047 102 T CA -0.093 61.971 62.100 -0.059 0.000 0.944 102 T CB 0.062 68.931 68.868 0.002 0.000 1.016 102 T HN 0.053 8.091 8.240 -0.208 0.078 0.544 103 N N -1.986 116.679 118.700 -0.059 0.000 1.885 103 N HA 0.084 4.809 4.740 -0.024 0.000 0.229 103 N C -1.161 174.327 175.510 -0.037 0.000 1.411 103 N CA 0.217 53.244 53.050 -0.039 0.000 0.790 103 N CB 2.447 40.911 38.487 -0.038 0.000 1.064 103 N HN 0.091 8.242 8.380 -0.089 0.175 0.492 104 E N 0.000 120.172 120.200 -0.046 0.000 2.725 104 E HA 0.000 4.337 4.350 -0.021 0.000 0.291 104 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 104 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 104 E HN 0.000 8.222 8.360 -0.068 0.098 0.440