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 2k3u_1_A DATA FIRST_RESID 31 DATA SEQUENCE NSGLPTTLGK LDERLRNYLK KGTKNSAQFE KMVILTENKG YYTVYLNTPL DATA SEQUENCE AEDRKNVELL GKMYKTYFFK KGESKSSYVI NGPGKTNEYA Y 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 31 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 31 N C 0.000 175.498 175.510 -0.020 0.000 1.280 31 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 31 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 32 S N 1.986 117.675 115.700 -0.018 0.000 3.009 32 S HA 0.066 4.528 4.470 -0.013 0.000 0.254 32 S C 0.049 174.645 174.600 -0.005 0.000 1.004 32 S CA 0.193 58.383 58.200 -0.016 0.000 1.119 32 S CB 0.848 64.031 63.200 -0.028 0.000 1.075 32 S HN 0.206 8.506 8.310 -0.016 0.000 0.618 33 G N 2.286 111.084 108.800 -0.003 0.000 2.324 33 G HA2 -0.202 3.759 3.960 0.001 0.000 0.292 33 G HA3 -0.202 3.760 3.960 0.003 0.000 0.292 33 G C -2.246 172.655 174.900 0.003 0.000 1.079 33 G CA 0.285 45.385 45.100 0.001 0.000 1.026 33 G HN -0.178 8.110 8.290 -0.005 0.000 0.506 34 L N -1.162 120.061 121.223 0.001 0.000 2.370 34 L HA 0.415 4.758 4.340 0.005 0.000 0.266 34 L C -1.688 175.181 176.870 -0.002 0.000 1.002 34 L CA -2.841 52.000 54.840 0.002 0.000 0.818 34 L CB 1.042 43.102 42.059 0.003 0.000 1.325 34 L HN -0.596 7.633 8.230 -0.002 0.000 0.418 35 P HA 0.177 4.591 4.420 -0.011 0.000 0.272 35 P C -1.303 175.985 177.300 -0.021 0.000 1.230 35 P CA -0.346 62.746 63.100 -0.014 0.000 0.788 35 P CB 1.030 32.717 31.700 -0.021 0.000 0.949 36 T N -3.205 111.336 114.554 -0.023 0.000 3.087 36 T HA 0.125 4.464 4.350 -0.018 0.000 0.283 36 T C -1.124 173.560 174.700 -0.026 0.000 0.956 36 T CA -0.425 61.664 62.100 -0.019 0.000 0.894 36 T CB 0.343 69.207 68.868 -0.006 0.000 1.160 36 T HN 0.014 8.243 8.240 -0.020 0.000 0.532 37 T N -0.400 114.131 114.554 -0.038 0.000 2.879 37 T HA 0.433 4.956 4.350 -0.035 -0.194 0.290 37 T C -0.104 174.554 174.700 -0.071 0.000 0.993 37 T CA -1.247 60.828 62.100 -0.041 0.000 0.975 37 T CB 2.101 70.958 68.868 -0.019 0.000 0.981 37 T HN -0.746 7.471 8.240 -0.038 0.000 0.439 38 L N 5.057 126.220 121.223 -0.100 0.000 2.042 38 L HA -0.320 3.888 4.340 -0.219 0.000 0.210 38 L C 1.004 177.829 176.870 -0.075 0.000 1.076 38 L CA 3.181 57.933 54.840 -0.147 0.000 0.749 38 L CB -0.037 41.927 42.059 -0.158 0.000 0.893 38 L HN 0.416 8.596 8.230 -0.083 0.000 0.432 39 G N -3.202 105.577 108.800 -0.034 0.000 2.469 39 G HA2 -0.436 3.523 3.960 -0.001 0.000 0.220 39 G HA3 -0.436 3.603 3.960 -0.002 -0.080 0.220 39 G C 0.877 175.773 174.900 -0.007 0.000 1.136 39 G CA 2.168 47.262 45.100 -0.010 0.000 0.759 39 G HN -0.001 8.171 8.290 -0.028 0.102 0.562 40 K N 0.899 121.290 120.400 -0.014 0.000 2.057 40 K HA -0.262 4.059 4.320 0.001 0.000 0.206 40 K C 2.094 178.694 176.600 0.000 0.000 1.050 40 K CA 2.845 59.129 56.287 -0.006 0.000 0.935 40 K CB -0.287 32.207 32.500 -0.009 0.000 0.715 40 K HN -0.698 7.526 8.250 -0.022 0.014 0.439 41 L N 0.482 121.694 121.223 -0.017 0.000 2.072 41 L HA -0.299 4.055 4.340 0.023 0.000 0.205 41 L C 1.002 177.880 176.870 0.013 0.000 1.079 41 L CA 2.999 57.834 54.840 -0.009 0.000 0.752 41 L CB -0.062 41.959 42.059 -0.063 0.000 0.906 41 L HN -0.522 7.684 8.230 -0.040 0.000 0.436 42 D N 0.070 120.467 120.400 -0.005 0.000 2.116 42 D HA -0.440 4.215 4.640 0.024 0.000 0.193 42 D C 1.683 178.018 176.300 0.058 0.000 0.998 42 D CA 4.013 58.026 54.000 0.022 0.000 0.836 42 D CB 0.132 40.939 40.800 0.012 0.000 0.951 42 D HN 0.401 8.646 8.370 -0.030 0.107 0.449 43 E N -0.763 119.464 120.200 0.044 0.000 2.077 43 E HA -0.387 3.993 4.350 0.051 0.000 0.193 43 E C 2.346 178.984 176.600 0.062 0.000 0.989 43 E CA 2.996 59.424 56.400 0.047 0.000 0.800 43 E CB 0.032 29.748 29.700 0.026 0.000 0.746 43 E HN -0.459 7.917 8.360 0.027 0.000 0.452 44 R N -0.647 119.899 120.500 0.076 0.000 2.081 44 R HA -0.268 4.093 4.340 0.035 0.000 0.235 44 R C 2.524 178.988 176.300 0.273 0.000 1.131 44 R CA 3.240 59.409 56.100 0.114 0.000 0.960 44 R CB -0.108 30.268 30.300 0.128 0.000 0.856 44 R HN -0.650 7.580 8.270 0.062 0.077 0.436 45 L N -2.055 119.336 121.223 0.281 0.000 2.056 45 L HA -0.318 4.318 4.340 0.494 0.000 0.207 45 L C 1.797 178.859 176.870 0.320 0.000 1.078 45 L CA 3.299 58.346 54.840 0.345 0.000 0.749 45 L CB -0.265 41.914 42.059 0.200 0.000 0.901 45 L HN 0.322 8.660 8.230 0.180 0.000 0.433 46 R N -2.809 117.817 120.500 0.210 0.000 2.148 46 R HA -0.347 4.104 4.340 0.185 0.000 0.223 46 R C 2.001 178.360 176.300 0.097 0.000 1.088 46 R CA 3.175 59.369 56.100 0.157 0.000 0.985 46 R CB -0.699 29.677 30.300 0.126 0.000 0.880 46 R HN 0.213 8.584 8.270 0.168 0.000 0.451 47 N N 1.072 119.821 118.700 0.082 0.000 2.084 47 N HA -0.250 4.492 4.740 0.002 0.000 0.190 47 N C 2.044 177.566 175.510 0.020 0.000 1.030 47 N CA 3.532 56.593 53.050 0.017 0.000 0.849 47 N CB -0.040 38.426 38.487 -0.035 0.000 1.012 47 N HN -0.415 8.009 8.380 0.103 0.017 0.423 48 Y N 0.424 120.721 120.300 -0.004 0.000 2.241 48 Y HA -0.365 4.171 4.550 -0.025 0.000 0.286 48 Y C 2.935 178.793 175.900 -0.070 0.000 1.166 48 Y CA 3.851 61.938 58.100 -0.022 0.000 1.203 48 Y CB -0.218 38.244 38.460 0.004 0.000 0.977 48 Y HN 0.277 8.538 8.280 0.250 0.169 0.529 49 L N -1.323 119.910 121.223 0.017 0.000 1.994 49 L HA -0.387 3.733 4.340 -0.367 0.000 0.208 49 L C 2.228 179.000 176.870 -0.163 0.000 1.071 49 L CA 3.540 58.249 54.840 -0.217 0.000 0.745 49 L CB -0.501 41.399 42.059 -0.265 0.000 0.892 49 L HN -0.397 7.869 8.230 0.080 0.012 0.431 50 K N -3.298 117.057 120.400 -0.075 0.000 2.057 50 K HA -0.304 3.974 4.320 -0.071 0.000 0.206 50 K C 1.510 178.076 176.600 -0.056 0.000 1.050 50 K CA 2.631 58.882 56.287 -0.060 0.000 0.935 50 K CB -0.178 32.302 32.500 -0.033 0.000 0.715 50 K HN -0.519 7.707 8.250 -0.039 0.000 0.439 51 K N -4.041 116.331 120.400 -0.048 0.000 2.365 51 K HA -0.123 4.165 4.320 -0.052 0.000 0.199 51 K C 1.049 177.637 176.600 -0.019 0.000 1.045 51 K CA 1.406 57.663 56.287 -0.051 0.000 0.962 51 K CB 0.239 32.678 32.500 -0.101 0.000 0.759 51 K HN 0.031 8.256 8.250 -0.042 0.000 0.469 52 G N -3.026 105.777 108.800 0.005 0.000 3.314 52 G HA2 0.390 4.387 3.960 0.061 0.000 0.230 52 G HA3 0.390 4.541 3.960 0.179 -0.083 0.230 52 G C -0.696 174.220 174.900 0.026 0.000 1.058 52 G CA -0.100 45.045 45.100 0.075 0.000 0.926 52 G HN -0.497 7.623 8.290 -0.017 0.159 0.564 53 T N -1.898 112.552 114.554 -0.175 0.000 2.923 53 T HA 0.446 4.656 4.350 -0.233 0.000 0.281 53 T C 0.391 175.018 174.700 -0.122 0.000 0.995 53 T CA -1.684 60.253 62.100 -0.272 0.000 0.985 53 T CB 1.830 70.396 68.868 -0.503 0.000 1.114 53 T HN -0.494 7.641 8.240 -0.176 0.000 0.548 54 K N -0.822 119.524 120.400 -0.090 0.000 2.186 54 K HA -0.044 4.250 4.320 -0.043 0.000 0.202 54 K C -0.272 176.299 176.600 -0.049 0.000 1.052 54 K CA 1.039 57.295 56.287 -0.051 0.000 0.965 54 K CB 0.148 32.630 32.500 -0.030 0.000 0.746 54 K HN 0.095 8.284 8.250 -0.102 0.000 0.457 55 N N -1.568 117.100 118.700 -0.054 0.000 2.478 55 N HA -0.003 4.720 4.740 -0.029 0.000 0.291 55 N C -0.641 174.876 175.510 0.013 0.000 1.090 55 N CA -0.158 52.876 53.050 -0.027 0.000 0.911 55 N CB 0.735 39.210 38.487 -0.019 0.000 1.546 55 N HN -0.602 7.738 8.380 -0.067 0.000 0.500 56 S N 5.471 121.182 115.700 0.017 0.000 2.486 56 S HA 0.059 4.660 4.470 0.218 0.000 0.220 56 S C 1.025 175.737 174.600 0.186 0.000 1.011 56 S CA 0.856 59.123 58.200 0.111 0.000 0.921 56 S CB 0.269 63.462 63.200 -0.011 0.000 0.785 56 S HN 0.530 8.834 8.310 -0.010 0.000 0.517 57 A N 1.598 124.462 122.820 0.074 0.000 2.131 57 A HA -0.348 4.012 4.320 0.066 0.000 0.220 57 A C 0.788 178.381 177.584 0.016 0.000 1.158 57 A CA 2.831 54.897 52.037 0.047 0.000 0.665 57 A CB -0.445 18.566 19.000 0.017 0.000 0.795 57 A HN -0.342 8.041 8.150 0.040 -0.209 0.460 58 Q N -3.682 116.084 119.800 -0.058 0.000 2.389 58 Q HA -0.148 4.117 4.340 -0.125 0.000 0.204 58 Q C 1.100 176.935 176.000 -0.276 0.000 0.944 58 Q CA 0.973 56.652 55.803 -0.206 0.000 0.908 58 Q CB 0.146 28.670 28.738 -0.357 0.000 1.002 58 Q HN -0.110 8.072 8.270 -0.033 0.068 0.493 59 F N -0.555 119.416 119.950 0.034 0.000 2.380 59 F HA -0.143 4.578 4.527 0.120 -0.123 0.325 59 F C -0.583 175.299 175.800 0.136 0.000 1.136 59 F CA 1.695 59.752 58.000 0.095 0.000 1.171 59 F CB 1.130 40.179 39.000 0.082 0.000 1.230 59 F HN -0.158 8.091 8.300 0.169 0.153 0.554 60 E N -1.220 119.205 120.200 0.375 0.000 2.684 60 E HA 0.242 4.945 4.350 0.267 -0.193 0.204 60 E C -1.027 175.742 176.600 0.281 0.000 0.900 60 E CA -0.228 56.351 56.400 0.298 0.000 1.481 60 E CB 3.630 33.485 29.700 0.258 0.000 1.468 60 E HN 0.587 9.241 8.360 0.490 0.000 0.778 61 K N -3.290 117.267 120.400 0.261 0.000 2.533 61 K HA 0.610 5.156 4.320 0.071 -0.183 0.284 61 K C -2.394 174.354 176.600 0.246 0.000 1.025 61 K CA -1.231 55.101 56.287 0.074 0.000 0.900 61 K CB 4.446 36.649 32.500 -0.494 0.000 1.519 61 K HN -0.620 7.877 8.250 0.412 0.000 0.432 62 M N -3.612 115.999 119.600 0.018 0.000 2.531 62 M HA 0.959 5.490 4.480 -0.193 -0.167 0.286 62 M C -2.749 173.440 176.300 -0.186 0.000 1.232 62 M CA -0.862 54.301 55.300 -0.229 0.000 0.877 62 M CB 5.183 37.402 32.600 -0.635 0.000 1.726 62 M HN 0.625 8.866 8.290 -0.081 0.000 0.463 63 V N 0.811 120.602 119.914 -0.205 0.000 2.888 63 V HA 0.914 5.060 4.120 -0.257 -0.180 0.309 63 V C -2.764 173.203 176.094 -0.212 0.000 1.114 63 V CA -2.085 60.088 62.300 -0.212 0.000 0.940 63 V CB 4.542 36.264 31.823 -0.169 0.000 1.021 63 V HN 0.763 8.764 8.190 -0.315 0.000 0.426 64 I N 6.684 127.124 120.570 -0.217 0.000 2.499 64 I HA 0.461 4.681 4.170 -0.137 -0.133 0.288 64 I C -1.766 174.352 176.117 0.003 0.000 1.048 64 I CA -1.205 60.032 61.300 -0.105 0.000 1.062 64 I CB 2.608 40.560 38.000 -0.080 0.000 1.238 64 I HN 0.861 8.901 8.210 -0.283 0.000 0.426 65 L N 7.347 128.612 121.223 0.070 0.000 2.333 65 L HA 0.855 5.516 4.340 0.196 -0.203 0.280 65 L C -0.293 176.698 176.870 0.201 0.000 1.004 65 L CA -1.652 53.291 54.840 0.172 0.000 0.820 65 L CB 1.845 44.042 42.059 0.230 0.000 1.247 65 L HN 0.929 9.172 8.230 0.021 0.000 0.416 66 T N -0.654 114.043 114.554 0.238 0.000 2.927 66 T HA 0.719 5.337 4.350 0.209 -0.142 0.286 66 T C 0.920 175.740 174.700 0.199 0.000 1.040 66 T CA -3.137 59.092 62.100 0.215 0.000 1.010 66 T CB 2.830 71.818 68.868 0.199 0.000 1.177 66 T HN 0.334 8.727 8.240 0.256 0.000 0.546 67 E N -0.112 120.173 120.200 0.141 0.000 2.461 67 E HA -0.338 4.301 4.350 0.074 -0.245 0.263 67 E C 0.798 177.471 176.600 0.123 0.000 1.143 67 E CA 1.610 58.068 56.400 0.098 0.000 0.994 67 E CB 0.130 29.867 29.700 0.062 0.000 0.973 67 E HN -0.284 8.154 8.360 0.130 0.000 0.457 68 N N -2.961 115.817 118.700 0.131 0.000 2.725 68 N HA -0.437 4.392 4.740 0.148 0.000 0.249 68 N C -1.010 174.557 175.510 0.096 0.000 1.103 68 N CA 1.350 54.470 53.050 0.116 0.000 0.707 68 N CB -1.586 36.948 38.487 0.077 0.000 1.043 68 N HN 0.450 8.917 8.380 0.145 0.000 0.553 69 K N -8.695 111.776 120.400 0.119 0.000 2.975 69 K HA -0.436 3.966 4.320 0.137 0.000 0.257 69 K C -0.240 176.420 176.600 0.101 0.000 1.005 69 K CA 1.253 57.606 56.287 0.109 0.000 0.738 69 K CB -2.729 29.816 32.500 0.075 0.000 1.236 69 K HN 0.168 8.373 8.250 0.137 0.127 0.483 70 G N -2.648 106.235 108.800 0.138 0.000 2.432 70 G HA2 -0.177 3.777 3.960 -0.010 0.000 0.239 70 G HA3 -0.177 3.964 3.960 0.302 0.000 0.239 70 G C -1.983 173.013 174.900 0.160 0.000 1.291 70 G CA 0.209 45.389 45.100 0.134 0.000 0.863 70 G HN -0.664 7.684 8.290 0.161 0.038 0.560 71 Y N 4.603 124.756 120.300 -0.246 0.000 2.396 71 Y HA 0.822 5.603 4.550 0.039 -0.208 0.332 71 Y C -1.711 173.932 175.900 -0.429 0.000 1.034 71 Y CA -2.479 55.524 58.100 -0.162 0.000 1.057 71 Y CB 3.083 41.475 38.460 -0.114 0.000 1.220 71 Y HN -0.150 7.932 8.280 -0.330 0.000 0.440 72 Y N 6.254 126.477 120.300 -0.127 0.000 2.504 72 Y HA 0.233 4.814 4.550 0.051 0.000 0.344 72 Y C -2.078 173.681 175.900 -0.236 0.000 1.023 72 Y CA -1.119 56.933 58.100 -0.080 0.000 1.020 72 Y CB 4.716 43.147 38.460 -0.049 0.000 1.282 72 Y HN 0.341 8.517 8.280 -0.173 0.000 0.454 73 T N 3.192 117.761 114.554 0.025 0.000 2.952 73 T HA 0.671 5.103 4.350 -0.142 -0.167 0.305 73 T C -1.929 172.765 174.700 -0.010 0.000 1.064 73 T CA -1.008 61.049 62.100 -0.070 0.000 1.008 73 T CB 1.663 70.478 68.868 -0.087 0.000 1.078 73 T HN 0.211 8.527 8.240 0.125 0.000 0.459 74 V N 7.428 127.305 119.914 -0.062 0.000 2.567 74 V HA 0.345 4.517 4.120 0.086 0.000 0.298 74 V C -1.640 174.435 176.094 -0.032 0.000 1.047 74 V CA -1.116 61.191 62.300 0.012 0.000 0.880 74 V CB 3.375 35.217 31.823 0.031 0.000 1.009 74 V HN 0.909 9.023 8.190 -0.126 0.000 0.429 75 Y N 6.946 127.284 120.300 0.063 0.000 2.605 75 Y HA -0.113 4.628 4.550 0.104 -0.129 0.336 75 Y C 1.532 177.487 175.900 0.093 0.000 1.111 75 Y CA 1.638 59.786 58.100 0.081 0.000 1.422 75 Y CB -0.855 37.641 38.460 0.060 0.000 1.193 75 Y HN 0.523 8.995 8.280 0.321 0.000 0.526 76 L N 5.279 126.639 121.223 0.229 0.000 2.275 76 L HA -0.314 4.125 4.340 0.165 0.000 0.215 76 L C 1.711 178.689 176.870 0.180 0.000 1.119 76 L CA 2.065 57.022 54.840 0.195 0.000 0.790 76 L CB -0.701 41.489 42.059 0.219 0.000 0.919 76 L HN 0.317 8.570 8.230 0.222 0.110 0.443 77 N N -2.366 116.458 118.700 0.208 0.000 2.453 77 N HA -0.052 4.766 4.740 0.131 0.000 0.183 77 N C 0.206 175.780 175.510 0.107 0.000 1.041 77 N CA 1.549 54.689 53.050 0.151 0.000 0.900 77 N CB 0.575 39.155 38.487 0.155 0.000 0.961 77 N HN -0.348 8.158 8.380 0.278 0.041 0.443 78 T N -1.346 113.276 114.554 0.113 0.000 2.952 78 T HA 0.332 4.718 4.350 0.060 0.000 0.305 78 T C -2.619 172.128 174.700 0.079 0.000 1.064 78 T CA -2.693 59.453 62.100 0.076 0.000 1.008 78 T CB 1.519 70.419 68.868 0.052 0.000 1.078 78 T HN -0.672 7.614 8.240 0.152 0.046 0.459 79 P HA 0.121 4.577 4.420 0.060 0.000 0.264 79 P C -0.341 176.993 177.300 0.056 0.000 1.193 79 P CA 0.038 63.171 63.100 0.055 0.000 0.763 79 P CB 0.266 31.991 31.700 0.041 0.000 0.810 80 L N 0.865 122.124 121.223 0.060 0.000 2.380 80 L HA 0.139 4.516 4.340 0.062 0.000 0.273 80 L C -0.774 176.123 176.870 0.044 0.000 1.138 80 L CA -0.291 54.584 54.840 0.057 0.000 0.832 80 L CB 0.281 42.377 42.059 0.062 0.000 1.124 80 L HN -0.149 8.117 8.230 0.061 0.000 0.454 81 A N 4.148 126.993 122.820 0.041 0.000 2.327 81 A HA 0.125 4.463 4.320 0.029 0.000 0.255 81 A C 1.002 178.604 177.584 0.031 0.000 1.099 81 A CA -0.737 51.320 52.037 0.033 0.000 0.801 81 A CB 1.128 20.147 19.000 0.031 0.000 1.062 81 A HN 0.157 8.334 8.150 0.045 0.000 0.496 82 E N -0.521 119.694 120.200 0.025 0.000 2.114 82 E HA -0.473 3.889 4.350 0.021 0.000 0.199 82 E C 1.451 178.065 176.600 0.025 0.000 1.008 82 E CA 3.706 60.120 56.400 0.022 0.000 0.810 82 E CB -0.343 29.368 29.700 0.018 0.000 0.739 82 E HN 0.565 8.939 8.360 0.023 0.000 0.456 83 D N -4.452 115.964 120.400 0.028 0.000 2.264 83 D HA -0.154 4.503 4.640 0.028 0.000 0.208 83 D C 1.217 177.541 176.300 0.041 0.000 0.966 83 D CA 2.090 56.109 54.000 0.032 0.000 0.864 83 D CB -0.556 40.263 40.800 0.031 0.000 0.933 83 D HN 0.236 8.607 8.370 0.027 0.016 0.499 84 R N -1.731 118.796 120.500 0.044 0.000 2.112 84 R HA 0.031 4.411 4.340 0.067 0.000 0.216 84 R C 2.452 178.774 176.300 0.037 0.000 1.080 84 R CA 1.735 57.867 56.100 0.054 0.000 0.996 84 R CB 0.666 31.003 30.300 0.061 0.000 0.902 84 R HN -0.396 7.746 8.270 0.040 0.152 0.449 85 K N 0.462 120.879 120.400 0.028 0.000 2.211 85 K HA -0.292 4.094 4.320 0.011 -0.060 0.204 85 K C 1.778 178.383 176.600 0.009 0.000 1.047 85 K CA 3.162 59.459 56.287 0.016 0.000 0.935 85 K CB -0.180 32.330 32.500 0.017 0.000 0.728 85 K HN 0.011 8.199 8.250 0.031 0.080 0.452 86 N N -4.108 114.602 118.700 0.016 0.000 2.187 86 N HA 0.085 4.830 4.740 0.007 0.000 0.212 86 N C -0.626 174.898 175.510 0.023 0.000 1.152 86 N CA -0.422 52.637 53.050 0.015 0.000 0.872 86 N CB 0.704 39.200 38.487 0.016 0.000 1.025 86 N HN -0.327 8.046 8.380 0.023 0.021 0.514 87 V N 2.194 122.129 119.914 0.035 0.000 2.811 87 V HA -0.101 4.056 4.120 0.061 0.000 0.302 87 V C -1.082 175.045 176.094 0.055 0.000 1.063 87 V CA -0.302 62.036 62.300 0.064 0.000 1.088 87 V CB 1.378 33.266 31.823 0.109 0.000 0.982 87 V HN -0.890 7.213 8.190 0.032 0.106 0.485 88 E N 6.929 127.179 120.200 0.083 0.000 2.289 88 E HA 0.285 4.885 4.350 0.027 -0.234 0.278 88 E C -0.394 176.267 176.600 0.101 0.000 1.032 88 E CA -1.201 55.239 56.400 0.067 0.000 0.854 88 E CB 1.242 30.981 29.700 0.065 0.000 1.046 88 E HN 0.204 8.619 8.360 0.092 0.000 0.409 89 L N 5.346 126.574 121.223 0.009 0.000 2.319 89 L HA -0.041 4.250 4.340 -0.083 0.000 0.280 89 L C 0.952 177.882 176.870 0.099 0.000 1.099 89 L CA 0.013 54.841 54.840 -0.020 0.000 0.828 89 L CB -0.026 41.962 42.059 -0.118 0.000 1.150 89 L HN 0.016 8.125 8.230 -0.013 0.114 0.442 90 L N 3.769 125.124 121.223 0.219 0.000 2.156 90 L HA -0.053 4.355 4.340 0.113 0.000 0.208 90 L C 0.552 177.485 176.870 0.106 0.000 1.095 90 L CA 1.276 56.214 54.840 0.163 0.000 0.770 90 L CB 0.418 42.596 42.059 0.200 0.000 0.914 90 L HN 0.243 8.726 8.230 0.421 0.000 0.439 91 G N -6.188 102.674 108.800 0.104 0.000 2.548 91 G HA2 0.089 4.080 3.960 0.052 0.000 0.301 91 G HA3 0.089 4.262 3.960 0.092 -0.158 0.301 91 G C -2.388 172.547 174.900 0.058 0.000 1.349 91 G CA -0.646 44.499 45.100 0.075 0.000 0.792 91 G HN -1.099 7.266 8.290 0.124 0.000 0.481 92 K N -1.003 119.428 120.400 0.052 0.000 2.319 92 K HA -0.103 4.234 4.320 0.028 0.000 0.265 92 K C 1.313 177.956 176.600 0.072 0.000 1.000 92 K CA -1.063 55.252 56.287 0.047 0.000 0.943 92 K CB 1.054 33.579 32.500 0.041 0.000 0.950 92 K HN 0.077 8.749 8.250 0.049 -0.393 0.485 93 M N 6.283 125.911 119.600 0.047 0.000 3.705 93 M HA -0.159 4.332 4.480 0.018 0.000 0.191 93 M C -0.997 175.337 176.300 0.055 0.000 1.570 93 M CA 0.119 55.433 55.300 0.023 0.000 1.714 93 M CB -1.597 30.987 32.600 -0.026 0.000 1.148 93 M HN 0.530 8.840 8.290 0.032 0.000 0.547 94 Y N 5.019 125.301 120.300 -0.030 0.000 2.128 94 Y HA -0.307 4.413 4.550 -0.035 -0.191 0.284 94 Y C -0.575 175.276 175.900 -0.082 0.000 1.154 94 Y CA 1.597 59.678 58.100 -0.033 0.000 1.149 94 Y CB 0.744 39.210 38.460 0.010 0.000 0.976 94 Y HN 0.069 8.427 8.280 0.234 0.062 0.505 95 K N -4.966 115.262 120.400 -0.288 0.000 2.532 95 K HA 0.609 4.719 4.320 -0.561 -0.127 0.265 95 K C -1.496 174.859 176.600 -0.407 0.000 0.948 95 K CA -1.476 54.515 56.287 -0.492 0.000 0.842 95 K CB 4.368 36.528 32.500 -0.566 0.000 1.392 95 K HN -0.372 7.836 8.250 -0.070 0.000 0.436 96 T N 2.861 117.045 114.554 -0.617 0.000 2.912 96 T HA 0.841 5.130 4.350 -0.382 -0.168 0.299 96 T C -1.641 172.564 174.700 -0.826 0.000 1.052 96 T CA -0.818 60.937 62.100 -0.575 0.000 0.996 96 T CB 3.111 71.692 68.868 -0.479 0.000 1.070 96 T HN 0.602 8.407 8.240 -0.725 0.000 0.465 97 Y N 1.462 121.482 120.300 -0.467 0.000 2.499 97 Y HA 0.541 5.070 4.550 -0.251 -0.130 0.347 97 Y C -1.594 173.922 175.900 -0.639 0.000 0.987 97 Y CA -1.908 55.949 58.100 -0.406 0.000 1.044 97 Y CB 3.634 41.916 38.460 -0.296 0.000 1.245 97 Y HN 0.959 9.035 8.280 -0.339 0.000 0.461 98 F N -2.524 117.151 119.950 -0.458 0.000 2.588 98 F HA 0.603 5.253 4.527 -0.052 -0.154 0.310 98 F C -1.719 173.850 175.800 -0.385 0.000 1.082 98 F CA -1.498 56.327 58.000 -0.292 0.000 0.929 98 F CB 4.705 43.620 39.000 -0.143 0.000 1.254 98 F HN 0.706 8.956 8.300 -0.083 0.000 0.455 99 F N -1.568 118.739 119.950 0.596 0.000 2.569 99 F HA 0.654 5.550 4.527 0.353 -0.158 0.312 99 F C -0.525 175.462 175.800 0.311 0.000 1.109 99 F CA -1.740 56.490 58.000 0.382 0.000 0.919 99 F CB 3.614 42.718 39.000 0.174 0.000 1.211 99 F HN 0.622 9.371 8.300 0.748 0.000 0.446 100 K N 1.633 122.122 120.400 0.149 0.000 2.149 100 K HA 0.142 4.444 4.320 -0.257 -0.136 0.245 100 K C 1.285 177.919 176.600 0.057 0.000 1.024 100 K CA -0.468 55.747 56.287 -0.119 0.000 0.899 100 K CB 0.798 33.116 32.500 -0.304 0.000 1.038 100 K HN 0.836 9.609 8.250 0.160 -0.427 0.496 101 K N 1.969 122.378 120.400 0.016 0.000 2.215 101 K HA -0.363 4.316 4.320 0.109 -0.293 0.209 101 K C -0.052 176.579 176.600 0.051 0.000 1.135 101 K CA 1.779 58.100 56.287 0.057 0.000 1.245 101 K CB -2.067 30.451 32.500 0.030 0.000 1.129 101 K HN 0.223 8.434 8.250 -0.065 0.000 0.225 102 G N 0.468 109.315 108.800 0.079 0.000 2.507 102 G HA2 -0.203 3.797 3.960 0.067 0.000 0.205 102 G HA3 -0.203 3.784 3.960 0.045 0.000 0.205 102 G C -0.798 174.149 174.900 0.079 0.000 0.996 102 G CA -0.465 44.674 45.100 0.066 0.000 0.776 102 G HN 0.138 8.659 8.290 0.114 -0.162 0.532 103 E N 0.792 121.065 120.200 0.121 0.000 2.227 103 E HA 0.308 4.732 4.350 0.124 0.000 0.268 103 E C -1.083 175.601 176.600 0.140 0.000 0.990 103 E CA -0.899 55.599 56.400 0.164 0.000 0.856 103 E CB 1.860 31.718 29.700 0.263 0.000 1.159 103 E HN -0.065 8.382 8.360 0.145 0.000 0.401 104 S N -0.743 115.041 115.700 0.140 0.000 3.031 104 S HA 0.149 4.538 4.470 -0.136 0.000 0.253 104 S C -1.123 173.588 174.600 0.186 0.000 0.996 104 S CA 0.186 58.416 58.200 0.050 0.000 1.098 104 S CB 0.916 64.108 63.200 -0.013 0.000 1.042 104 S HN 0.107 8.508 8.310 0.151 0.000 0.593 105 K N 2.107 122.719 120.400 0.354 0.000 2.581 105 K HA 0.119 4.702 4.320 0.438 0.000 0.249 105 K C -1.391 175.393 176.600 0.307 0.000 0.966 105 K CA -0.959 55.538 56.287 0.350 0.000 0.811 105 K CB 1.485 34.087 32.500 0.169 0.000 1.223 105 K HN -0.572 7.905 8.250 0.379 0.000 0.438 106 S N 5.020 120.780 115.700 0.100 0.000 2.576 106 S HA 0.012 4.275 4.470 -0.514 -0.102 0.272 106 S C -0.021 174.579 174.600 -0.000 0.000 1.352 106 S CA 0.523 58.542 58.200 -0.301 0.000 1.021 106 S CB 0.685 63.561 63.200 -0.540 0.000 0.887 106 S HN 0.228 8.661 8.310 0.205 0.000 0.542 107 S N 0.323 116.072 115.700 0.082 0.000 2.687 107 S HA 0.163 4.697 4.470 0.108 0.000 0.247 107 S C -1.541 173.203 174.600 0.241 0.000 1.050 107 S CA 0.350 58.642 58.200 0.154 0.000 1.063 107 S CB 1.412 64.702 63.200 0.149 0.000 1.039 107 S HN 0.119 8.493 8.310 0.106 0.000 0.580 108 Y N 2.159 122.507 120.300 0.080 0.000 2.477 108 Y HA 0.196 4.712 4.550 -0.056 0.000 0.347 108 Y C -3.097 172.780 175.900 -0.039 0.000 0.981 108 Y CA -0.689 57.382 58.100 -0.048 0.000 1.033 108 Y CB 3.256 41.562 38.460 -0.256 0.000 1.245 108 Y HN -0.816 7.605 8.280 0.235 0.000 0.455 109 V N -0.175 119.335 119.914 -0.674 0.000 3.120 109 V HA 0.778 4.810 4.120 -0.421 -0.165 0.303 109 V C -1.964 173.678 176.094 -0.752 0.000 1.238 109 V CA -3.003 58.946 62.300 -0.587 0.000 1.008 109 V CB 3.717 35.265 31.823 -0.459 0.000 1.064 109 V HN -0.106 7.573 8.190 -0.851 0.000 0.434 110 I N 1.312 121.521 120.570 -0.602 0.000 2.644 110 I HA 0.244 4.125 4.170 -0.482 0.000 0.291 110 I C -1.749 174.071 176.117 -0.495 0.000 1.180 110 I CA -0.949 60.027 61.300 -0.540 0.000 1.040 110 I CB 4.400 42.040 38.000 -0.600 0.000 1.255 110 I HN 0.681 8.533 8.210 -0.598 0.000 0.422 111 N N 4.986 123.454 118.700 -0.387 0.000 2.485 111 N HA 0.545 5.141 4.740 -0.418 -0.106 0.280 111 N C -0.389 174.987 175.510 -0.224 0.000 1.205 111 N CA -1.839 51.013 53.050 -0.332 0.000 0.959 111 N CB 1.949 40.278 38.487 -0.264 0.000 1.206 111 N HN 0.030 8.215 8.380 -0.325 0.000 0.545 112 G N -2.892 105.831 108.800 -0.129 0.000 2.554 112 G HA2 0.283 4.230 3.960 -0.020 0.000 0.306 112 G HA3 0.283 4.302 3.960 -0.056 -0.093 0.306 112 G C -2.986 171.959 174.900 0.074 0.000 1.320 112 G CA -0.314 44.767 45.100 -0.032 0.000 0.800 112 G HN -0.043 8.164 8.290 -0.138 0.000 0.481 113 P HA 0.076 4.546 4.420 0.084 0.000 0.271 113 P C -0.615 176.751 177.300 0.109 0.000 1.220 113 P CA 0.241 63.389 63.100 0.080 0.000 0.768 113 P CB 0.188 31.917 31.700 0.048 0.000 0.848 114 G N 1.533 110.384 108.800 0.085 0.000 3.609 114 G HA2 -0.147 3.973 3.960 -0.007 0.000 0.219 114 G HA3 -0.147 3.861 3.960 0.080 0.000 0.219 114 G C 0.142 174.896 174.900 -0.244 0.000 0.951 114 G CA 0.320 45.420 45.100 0.000 0.000 0.867 114 G HN -0.017 8.310 8.290 0.062 0.000 0.478 115 K N -1.609 118.598 120.400 -0.321 0.000 3.539 115 K HA -0.453 3.736 4.320 -0.219 0.000 0.283 115 K C -1.461 174.498 176.600 -1.067 0.000 1.072 115 K CA 2.267 58.262 56.287 -0.485 0.000 1.092 115 K CB -0.550 31.836 32.500 -0.190 0.000 1.433 115 K HN 0.226 8.489 8.250 0.022 0.000 0.429 116 T N -6.031 107.780 114.554 -1.238 0.000 2.786 116 T HA 0.206 3.987 4.350 -0.949 0.000 0.316 116 T C -1.652 172.801 174.700 -0.411 0.000 1.503 116 T CA -1.348 60.257 62.100 -0.824 0.000 1.019 116 T CB 1.204 69.884 68.868 -0.313 0.000 1.415 116 T HN -0.471 7.105 8.240 -0.909 0.119 0.496 117 N N 1.213 119.891 118.700 -0.037 0.000 2.409 117 N HA -0.062 4.942 4.740 0.126 -0.188 0.179 117 N C -0.011 175.553 175.510 0.090 0.000 1.032 117 N CA 1.433 54.546 53.050 0.106 0.000 0.898 117 N CB 0.669 39.273 38.487 0.194 0.000 0.971 117 N HN 0.310 8.709 8.380 0.032 0.000 0.441 118 E N 1.062 121.297 120.200 0.058 0.000 2.104 118 E HA -0.123 4.359 4.350 0.221 0.000 0.278 118 E C -0.653 176.009 176.600 0.103 0.000 1.127 118 E CA -0.570 55.899 56.400 0.115 0.000 0.897 118 E CB -0.381 29.340 29.700 0.035 0.000 1.043 118 E HN -0.748 7.581 8.360 0.003 0.032 0.410 119 Y N 1.326 121.643 120.300 0.028 0.000 2.421 119 Y HA -0.361 4.298 4.550 0.026 -0.094 0.424 119 Y C -0.235 175.707 175.900 0.071 0.000 1.157 119 Y CA -1.504 56.624 58.100 0.047 0.000 1.624 119 Y CB -1.324 37.178 38.460 0.071 0.000 1.127 119 Y HN -0.268 8.305 8.280 0.490 0.000 0.443 120 A N 7.186 130.039 122.820 0.055 0.000 2.770 120 A HA -0.206 4.081 4.320 -0.056 0.000 0.292 120 A C -1.702 175.946 177.584 0.107 0.000 1.604 120 A CA 0.402 52.444 52.037 0.009 0.000 1.271 120 A CB -1.752 17.241 19.000 -0.013 0.000 1.075 120 A HN 0.325 8.519 8.150 0.072 0.000 0.573 121 Y N 0.000 120.242 120.300 -0.096 0.000 2.660 121 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 121 Y CA 0.000 58.078 58.100 -0.037 0.000 1.940 121 Y CB 0.000 38.495 38.460 0.058 0.000 1.050 121 Y HN 0.000 8.279 8.280 -0.002 0.000 0.758