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 2k8f_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATQSPGDSRR LSIQRAIQSL VHAAQCRNAN CSLPSCQKMK RVVQHTKGCK DATA SEQUENCE RKTNGGCPIC KQLIALAAYH AKHCQENKCP VPFCLNIKQK 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 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 T N -1.464 113.085 114.554 -0.009 0.000 2.867 2 T HA -0.198 4.146 4.350 -0.009 0.000 0.268 2 T C 0.497 175.189 174.700 -0.012 0.000 1.057 2 T CA -0.156 61.938 62.100 -0.010 0.000 1.136 2 T CB -0.127 68.734 68.868 -0.010 0.000 0.874 2 T HN -0.248 7.987 8.240 -0.008 0.000 0.466 3 Q N 0.653 120.445 119.800 -0.013 0.000 2.873 3 Q HA -0.290 4.180 4.340 -0.017 -0.140 0.385 3 Q C -1.059 174.932 176.000 -0.015 0.000 1.117 3 Q CA 1.109 56.903 55.803 -0.015 0.000 1.167 3 Q CB 0.426 29.156 28.738 -0.014 0.000 1.105 3 Q HN -0.135 8.108 8.270 -0.012 0.021 0.444 4 S N 0.575 116.265 115.700 -0.017 0.000 2.683 4 S HA 0.247 4.708 4.470 -0.014 0.000 0.269 4 S C -2.108 172.480 174.600 -0.019 0.000 1.165 4 S CA -1.643 56.547 58.200 -0.016 0.000 0.840 4 S CB 1.129 64.320 63.200 -0.015 0.000 1.169 4 S HN -0.610 7.688 8.310 -0.020 0.000 0.490 5 P HA -0.131 4.277 4.420 -0.020 0.000 0.218 5 P C 0.605 177.889 177.300 -0.027 0.000 1.148 5 P CA 2.148 65.235 63.100 -0.021 0.000 0.822 5 P CB 0.177 31.867 31.700 -0.018 0.000 0.784 6 G N -3.896 104.887 108.800 -0.027 0.000 2.450 6 G HA2 -0.388 3.548 3.960 -0.039 0.000 0.220 6 G HA3 -0.388 3.553 3.960 -0.032 0.000 0.220 6 G C 0.915 175.790 174.900 -0.042 0.000 1.130 6 G CA 1.759 46.838 45.100 -0.035 0.000 0.760 6 G HN 0.273 8.528 8.290 -0.023 0.022 0.557 7 D N 0.545 120.924 120.400 -0.035 0.000 2.249 7 D HA 0.008 4.622 4.640 -0.042 0.000 0.205 7 D C 1.934 178.212 176.300 -0.036 0.000 0.962 7 D CA 2.246 56.225 54.000 -0.036 0.000 0.860 7 D CB 0.077 40.859 40.800 -0.028 0.000 0.955 7 D HN -0.023 8.162 8.370 -0.029 0.168 0.505 8 S N 0.800 116.480 115.700 -0.032 0.000 2.387 8 S HA -0.205 4.248 4.470 -0.028 0.000 0.226 8 S C 2.170 176.749 174.600 -0.035 0.000 1.026 8 S CA 2.976 61.158 58.200 -0.030 0.000 0.972 8 S CB 0.098 63.284 63.200 -0.024 0.000 0.814 8 S HN -0.140 7.991 8.310 -0.030 0.161 0.477 9 R N 0.690 121.165 120.500 -0.042 0.000 2.092 9 R HA -0.269 4.045 4.340 -0.043 0.000 0.231 9 R C 2.431 178.691 176.300 -0.066 0.000 1.119 9 R CA 3.644 59.713 56.100 -0.051 0.000 0.970 9 R CB -0.212 30.055 30.300 -0.056 0.000 0.864 9 R HN 0.582 8.612 8.270 -0.040 0.216 0.440 10 R N -1.091 119.367 120.500 -0.070 0.000 2.115 10 R HA -0.178 4.099 4.340 -0.104 0.000 0.226 10 R C 2.592 178.854 176.300 -0.063 0.000 1.100 10 R CA 2.011 58.062 56.100 -0.081 0.000 0.980 10 R CB -0.525 29.727 30.300 -0.079 0.000 0.875 10 R HN -0.529 7.597 8.270 -0.061 0.107 0.445 11 L N -1.011 120.182 121.223 -0.049 0.000 2.240 11 L HA -0.057 4.259 4.340 -0.040 0.000 0.211 11 L C 2.232 179.081 176.870 -0.036 0.000 1.106 11 L CA 2.423 57.239 54.840 -0.039 0.000 0.793 11 L CB -0.248 41.792 42.059 -0.032 0.000 0.927 11 L HN 0.219 8.201 8.230 -0.047 0.220 0.446 12 S N 0.268 115.945 115.700 -0.037 0.000 2.356 12 S HA -0.273 4.183 4.470 -0.024 0.000 0.223 12 S C 1.934 176.516 174.600 -0.030 0.000 1.032 12 S CA 3.356 61.538 58.200 -0.030 0.000 1.005 12 S CB -0.268 62.914 63.200 -0.030 0.000 0.867 12 S HN 0.146 8.196 8.310 -0.041 0.235 0.449 13 I N -2.312 118.233 120.570 -0.041 0.000 2.546 13 I HA -0.271 3.885 4.170 -0.024 0.000 0.255 13 I C 1.243 177.337 176.117 -0.037 0.000 1.163 13 I CA 2.807 64.084 61.300 -0.038 0.000 1.457 13 I CB -0.732 37.234 38.000 -0.057 0.000 1.092 13 I HN -0.311 7.867 8.210 -0.052 0.000 0.434 14 Q N 1.735 121.509 119.800 -0.043 0.000 2.084 14 Q HA -0.370 3.941 4.340 -0.049 0.000 0.202 14 Q C 2.445 178.425 176.000 -0.034 0.000 0.978 14 Q CA 3.997 59.775 55.803 -0.043 0.000 0.844 14 Q CB -0.279 28.434 28.738 -0.042 0.000 0.898 14 Q HN -0.191 7.931 8.270 -0.046 0.120 0.426 15 R N -1.101 119.383 120.500 -0.026 0.000 2.090 15 R HA -0.157 4.365 4.340 -0.020 -0.193 0.228 15 R C 2.418 178.712 176.300 -0.009 0.000 1.110 15 R CA 3.136 59.225 56.100 -0.018 0.000 0.973 15 R CB -0.080 30.211 30.300 -0.016 0.000 0.869 15 R HN -0.337 7.917 8.270 -0.028 0.000 0.440 16 A N 0.674 123.489 122.820 -0.008 0.000 1.898 16 A HA -0.167 4.160 4.320 0.012 0.000 0.216 16 A C 2.108 179.695 177.584 0.004 0.000 1.181 16 A CA 2.999 55.038 52.037 0.004 0.000 0.620 16 A CB -0.705 18.299 19.000 0.006 0.000 0.819 16 A HN -0.323 7.736 8.150 -0.014 0.082 0.442 17 I N -0.689 119.870 120.570 -0.018 0.000 2.179 17 I HA -0.600 3.542 4.170 -0.047 0.000 0.242 17 I C 2.174 178.269 176.117 -0.037 0.000 1.088 17 I CA 4.218 65.489 61.300 -0.049 0.000 1.357 17 I CB -0.640 37.308 38.000 -0.087 0.000 1.051 17 I HN 0.865 8.855 8.210 -0.023 0.207 0.409 18 Q N -1.100 118.685 119.800 -0.024 0.000 2.152 18 Q HA -0.390 3.942 4.340 -0.015 0.000 0.206 18 Q C 3.016 179.043 176.000 0.044 0.000 0.985 18 Q CA 3.560 59.358 55.803 -0.008 0.000 0.863 18 Q CB -0.348 28.375 28.738 -0.025 0.000 0.904 18 Q HN 0.686 8.809 8.270 -0.028 0.130 0.422 19 S N -0.505 115.221 115.700 0.045 0.000 2.404 19 S HA -0.085 4.463 4.470 0.130 0.000 0.223 19 S C 1.853 176.498 174.600 0.075 0.000 1.040 19 S CA 2.125 60.373 58.200 0.079 0.000 0.957 19 S CB 0.046 63.279 63.200 0.055 0.000 0.826 19 S HN -0.617 7.589 8.310 0.022 0.117 0.491 20 L N 3.712 124.966 121.223 0.051 0.000 1.994 20 L HA -0.269 4.112 4.340 0.069 0.000 0.208 20 L C 1.381 178.278 176.870 0.045 0.000 1.071 20 L CA 3.370 58.245 54.840 0.059 0.000 0.745 20 L CB -0.244 41.858 42.059 0.072 0.000 0.892 20 L HN 0.767 8.824 8.230 0.036 0.194 0.431 21 V N -2.123 117.797 119.914 0.010 0.000 2.295 21 V HA -0.576 3.551 4.120 0.012 0.000 0.246 21 V C 1.367 177.502 176.094 0.068 0.000 1.049 21 V CA 4.704 67.007 62.300 0.004 0.000 1.024 21 V CB 0.018 31.792 31.823 -0.081 0.000 0.648 21 V HN 0.680 8.729 8.190 -0.015 0.133 0.447 22 H N -0.914 118.149 119.070 -0.012 0.000 2.299 22 H HA -0.203 4.354 4.556 0.002 0.000 0.302 22 H C 1.605 176.935 175.328 0.003 0.000 1.078 22 H CA 3.191 59.238 56.048 -0.002 0.000 1.323 22 H CB 0.203 29.963 29.762 -0.003 0.000 1.381 22 H HN -0.678 7.699 8.280 0.161 0.000 0.498 23 A N -2.155 120.653 122.820 -0.021 0.000 2.019 23 A HA -0.267 3.965 4.320 -0.147 0.000 0.219 23 A C 0.965 178.501 177.584 -0.080 0.000 1.164 23 A CA 2.833 54.826 52.037 -0.074 0.000 0.644 23 A CB -0.489 18.515 19.000 0.007 0.000 0.805 23 A HN 0.698 8.762 8.150 0.092 0.141 0.449 24 A N -6.978 115.814 122.820 -0.045 0.000 2.251 24 A HA -0.078 4.207 4.320 -0.059 0.000 0.209 24 A C 0.114 177.662 177.584 -0.061 0.000 1.187 24 A CA 1.164 53.173 52.037 -0.048 0.000 0.823 24 A CB 0.027 19.016 19.000 -0.018 0.000 0.846 24 A HN -0.183 7.743 8.150 -0.014 0.216 0.486 25 Q N -4.224 115.525 119.800 -0.084 0.000 2.422 25 Q HA 0.160 4.472 4.340 -0.048 0.000 0.255 25 Q C 0.457 176.374 176.000 -0.138 0.000 0.864 25 Q CA 0.543 56.301 55.803 -0.075 0.000 0.968 25 Q CB 3.227 31.955 28.738 -0.017 0.000 1.130 25 Q HN -0.503 7.495 8.270 -0.116 0.202 0.556 26 C N 2.617 121.746 119.300 -0.285 0.000 2.136 26 C HA 0.090 4.430 4.460 -0.199 0.000 0.381 26 C C -0.788 174.081 174.990 -0.201 0.000 1.039 26 C CA -2.122 56.704 59.018 -0.321 0.000 1.491 26 C CB -0.418 26.884 27.740 -0.731 0.000 1.663 26 C HN 0.828 8.736 8.230 -0.340 0.118 0.470 27 R N 9.138 129.566 120.500 -0.118 0.000 4.609 27 R HA 0.012 4.304 4.340 -0.080 0.000 0.235 27 R C -0.654 175.610 176.300 -0.059 0.000 1.836 27 R CA -0.866 55.187 56.100 -0.079 0.000 1.564 27 R CB -2.061 28.203 30.300 -0.061 0.000 1.382 27 R HN 0.274 8.481 8.270 -0.104 0.000 0.776 28 N N 0.141 118.803 118.700 -0.064 0.000 2.171 28 N HA -0.210 4.511 4.740 -0.031 0.000 0.184 28 N C 0.253 175.749 175.510 -0.024 0.000 1.021 28 N CA 1.367 54.395 53.050 -0.037 0.000 0.854 28 N CB 0.496 38.965 38.487 -0.029 0.000 0.994 28 N HN -0.116 8.104 8.380 -0.092 0.104 0.426 29 A N -1.652 121.154 122.820 -0.025 0.000 2.758 29 A HA -0.232 4.079 4.320 -0.014 0.000 0.221 29 A C 0.024 177.605 177.584 -0.005 0.000 0.680 29 A CA 1.978 54.006 52.037 -0.014 0.000 1.457 29 A CB -1.652 17.342 19.000 -0.011 0.000 1.235 29 A HN 0.351 8.480 8.150 -0.035 0.000 0.682 30 N N -0.724 117.975 118.700 -0.003 0.000 2.268 30 N HA 0.099 4.842 4.740 0.005 0.000 0.204 30 N C -0.575 174.941 175.510 0.010 0.000 1.124 30 N CA -0.844 52.208 53.050 0.004 0.000 0.838 30 N CB 0.275 38.765 38.487 0.004 0.000 0.994 30 N HN -0.179 8.243 8.380 -0.006 -0.046 0.489 31 C N -1.316 117.989 119.300 0.008 0.000 2.155 31 C HA -0.244 4.235 4.460 0.033 0.000 0.392 31 C C 0.828 175.838 174.990 0.033 0.000 1.524 31 C CA 1.936 60.969 59.018 0.025 0.000 1.479 31 C CB 0.675 28.427 27.740 0.019 0.000 2.559 31 C HN -0.156 7.979 8.230 -0.002 0.094 0.581 32 S N 6.681 122.407 115.700 0.043 0.000 2.631 32 S HA -0.014 4.471 4.470 0.025 0.000 0.217 32 S C -0.852 173.770 174.600 0.035 0.000 0.958 32 S CA 0.581 58.801 58.200 0.033 0.000 0.920 32 S CB -0.111 63.107 63.200 0.029 0.000 0.776 32 S HN 0.257 8.600 8.310 0.056 0.000 0.517 33 L N 3.624 124.878 121.223 0.051 0.000 2.272 33 L HA 0.470 4.830 4.340 0.032 0.000 0.284 33 L C -1.271 175.622 176.870 0.039 0.000 1.045 33 L CA -2.520 52.349 54.840 0.048 0.000 0.842 33 L CB 0.369 42.475 42.059 0.078 0.000 1.224 33 L HN -0.823 7.361 8.230 0.064 0.084 0.430 34 P HA -0.284 4.147 4.420 0.019 0.000 0.217 34 P C 1.330 178.644 177.300 0.023 0.000 1.148 34 P CA 2.691 65.803 63.100 0.020 0.000 0.834 34 P CB 0.155 31.863 31.700 0.013 0.000 0.783 35 S N -1.902 113.815 115.700 0.027 0.000 2.399 35 S HA -0.210 4.274 4.470 0.023 0.000 0.231 35 S C 2.088 176.712 174.600 0.040 0.000 1.022 35 S CA 3.715 61.933 58.200 0.030 0.000 0.983 35 S CB -0.312 62.905 63.200 0.029 0.000 0.803 35 S HN 0.260 8.557 8.310 0.027 0.029 0.480 36 C N 2.927 122.258 119.300 0.053 0.000 2.489 36 C HA -0.320 4.173 4.460 0.055 0.000 0.279 36 C C 1.833 176.842 174.990 0.030 0.000 1.266 36 C CA 4.557 63.606 59.018 0.052 0.000 1.707 36 C CB -0.036 27.745 27.740 0.068 0.000 2.059 36 C HN 0.483 8.603 8.230 0.057 0.144 0.481 37 Q N -1.398 118.418 119.800 0.026 0.000 2.152 37 Q HA -0.468 3.881 4.340 0.015 0.000 0.206 37 Q C 2.436 178.448 176.000 0.020 0.000 0.985 37 Q CA 3.333 59.147 55.803 0.019 0.000 0.863 37 Q CB -0.571 28.176 28.738 0.016 0.000 0.904 37 Q HN -0.266 8.022 8.270 0.030 0.000 0.422 38 K N -0.608 119.804 120.400 0.021 0.000 2.155 38 K HA -0.194 4.135 4.320 0.015 0.000 0.203 38 K C 2.228 178.844 176.600 0.027 0.000 1.052 38 K CA 2.527 58.826 56.287 0.019 0.000 0.948 38 K CB -0.269 32.239 32.500 0.014 0.000 0.728 38 K HN -0.371 7.877 8.250 0.022 0.015 0.448 39 M N 0.088 119.708 119.600 0.034 0.000 2.254 39 M HA -0.189 4.321 4.480 0.050 0.000 0.265 39 M C 2.164 178.495 176.300 0.050 0.000 1.066 39 M CA 1.691 57.019 55.300 0.046 0.000 1.123 39 M CB -0.747 31.883 32.600 0.049 0.000 1.388 39 M HN -0.339 7.836 8.290 0.032 0.135 0.425 40 K N -0.126 120.296 120.400 0.035 0.000 2.057 40 K HA -0.372 3.966 4.320 0.030 0.000 0.207 40 K C 2.333 178.963 176.600 0.050 0.000 1.049 40 K CA 4.034 60.340 56.287 0.032 0.000 0.931 40 K CB -0.459 32.050 32.500 0.014 0.000 0.714 40 K HN 0.874 8.945 8.250 0.029 0.196 0.440 41 R N -0.416 120.111 120.500 0.046 0.000 2.103 41 R HA -0.327 4.047 4.340 0.057 0.000 0.242 41 R C 2.744 179.100 176.300 0.093 0.000 1.142 41 R CA 3.393 59.525 56.100 0.054 0.000 0.960 41 R CB -0.162 30.153 30.300 0.026 0.000 0.858 41 R HN -0.301 7.917 8.270 0.035 0.072 0.439 42 V N -0.425 119.541 119.914 0.086 0.000 2.323 42 V HA -0.455 3.741 4.120 0.125 0.000 0.244 42 V C 1.753 177.960 176.094 0.188 0.000 1.041 42 V CA 4.266 66.643 62.300 0.128 0.000 1.025 42 V CB 0.138 32.016 31.823 0.092 0.000 0.656 42 V HN -0.488 7.619 8.190 0.064 0.122 0.451 43 V N 0.841 120.837 119.914 0.137 0.000 2.283 43 V HA -0.506 3.723 4.120 0.181 0.000 0.243 43 V C 1.851 177.998 176.094 0.088 0.000 1.039 43 V CA 4.708 67.083 62.300 0.125 0.000 1.016 43 V CB -0.509 31.355 31.823 0.070 0.000 0.650 43 V HN 0.743 8.813 8.190 0.105 0.183 0.449 44 Q N -2.308 117.535 119.800 0.072 0.000 2.152 44 Q HA -0.389 3.964 4.340 0.022 0.000 0.206 44 Q C 2.790 178.834 176.000 0.074 0.000 0.985 44 Q CA 3.098 58.933 55.803 0.053 0.000 0.863 44 Q CB -0.627 28.139 28.738 0.048 0.000 0.904 44 Q HN 0.892 9.071 8.270 0.070 0.133 0.422 45 H N -0.634 118.455 119.070 0.031 0.000 2.403 45 H HA -0.197 4.374 4.556 0.025 0.000 0.298 45 H C 1.808 177.164 175.328 0.046 0.000 1.059 45 H CA 3.127 59.195 56.048 0.032 0.000 1.363 45 H CB 0.173 29.953 29.762 0.030 0.000 1.410 45 H HN -0.456 7.759 8.280 0.223 0.198 0.528 46 T N 1.911 116.458 114.554 -0.011 0.000 2.653 46 T HA -0.461 3.834 4.350 -0.093 0.000 0.268 46 T C 1.779 176.427 174.700 -0.087 0.000 1.035 46 T CA 4.995 67.079 62.100 -0.028 0.000 1.154 46 T CB -0.071 68.909 68.868 0.187 0.000 0.862 46 T HN 0.232 8.379 8.240 0.183 0.203 0.441 47 K N -1.381 118.996 120.400 -0.039 0.000 2.116 47 K HA -0.016 4.300 4.320 -0.008 0.000 0.203 47 K C 1.956 178.507 176.600 -0.081 0.000 1.052 47 K CA 1.958 58.223 56.287 -0.037 0.000 0.952 47 K CB -0.057 32.428 32.500 -0.025 0.000 0.729 47 K HN -0.449 7.796 8.250 -0.008 0.000 0.446 48 G N -2.320 106.411 108.800 -0.115 0.000 2.517 48 G HA2 -0.209 3.716 3.960 -0.058 0.000 0.222 48 G HA3 -0.209 3.688 3.960 -0.104 0.000 0.222 48 G C 0.106 174.932 174.900 -0.124 0.000 1.109 48 G CA 1.144 46.182 45.100 -0.104 0.000 0.746 48 G HN -0.564 7.585 8.290 -0.111 0.074 0.576 49 C N 0.451 119.633 119.300 -0.197 0.000 2.322 49 C HA 0.159 4.566 4.460 -0.088 0.000 0.324 49 C C -0.032 174.911 174.990 -0.078 0.000 1.284 49 C CA -1.476 57.458 59.018 -0.139 0.000 1.606 49 C CB 2.062 29.685 27.740 -0.197 0.000 2.251 49 C HN -0.718 7.305 8.230 -0.268 0.047 0.502 50 K N 6.345 126.721 120.400 -0.040 0.000 2.186 50 K HA -0.214 4.098 4.320 -0.013 0.000 0.202 50 K C 1.609 178.203 176.600 -0.010 0.000 1.052 50 K CA 2.571 58.847 56.287 -0.018 0.000 0.965 50 K CB -0.135 32.358 32.500 -0.011 0.000 0.746 50 K HN 0.514 8.742 8.250 -0.036 0.000 0.457 51 R N -0.045 120.448 120.500 -0.011 0.000 2.092 51 R HA -0.235 4.105 4.340 0.000 0.000 0.231 51 R C 1.547 177.847 176.300 -0.000 0.000 1.119 51 R CA 2.866 58.965 56.100 -0.002 0.000 0.970 51 R CB -0.609 29.693 30.300 0.002 0.000 0.864 51 R HN 0.021 8.281 8.270 -0.016 0.000 0.440 52 K N -1.817 118.578 120.400 -0.008 0.000 2.097 52 K HA -0.186 4.218 4.320 0.018 -0.074 0.205 52 K C 2.578 179.181 176.600 0.004 0.000 1.050 52 K CA 3.095 59.383 56.287 0.002 0.000 0.938 52 K CB -0.761 31.728 32.500 -0.019 0.000 0.718 52 K HN 0.039 8.262 8.250 -0.024 0.012 0.442 53 T N 0.238 114.796 114.554 0.006 0.000 2.977 53 T HA -0.221 4.167 4.350 0.064 0.000 0.271 53 T C 0.527 175.242 174.700 0.024 0.000 1.105 53 T CA 2.607 64.731 62.100 0.041 0.000 1.116 53 T CB -0.131 68.771 68.868 0.058 0.000 0.878 53 T HN -0.454 7.780 8.240 -0.010 0.000 0.509 54 N N -1.091 117.614 118.700 0.008 0.000 2.398 54 N HA -0.029 4.714 4.740 0.005 0.000 0.188 54 N C -0.043 175.460 175.510 -0.012 0.000 1.122 54 N CA 0.029 53.080 53.050 0.001 0.000 0.866 54 N CB -0.051 38.437 38.487 0.002 0.000 0.970 54 N HN -0.688 7.523 8.380 0.006 0.172 0.462 55 G N -2.640 106.149 108.800 -0.018 0.000 2.179 55 G HA2 -0.269 3.732 3.960 -0.044 0.000 0.220 55 G HA3 -0.269 3.673 3.960 -0.031 0.000 0.220 55 G C 0.821 175.716 174.900 -0.009 0.000 0.990 55 G CA -0.084 45.000 45.100 -0.027 0.000 0.646 55 G HN 0.169 8.245 8.290 -0.012 0.208 0.517 56 G N 0.660 109.461 108.800 0.001 0.000 2.513 56 G HA2 -0.285 3.679 3.960 0.006 0.000 0.219 56 G HA3 -0.285 3.782 3.960 0.013 -0.099 0.219 56 G C -0.236 174.674 174.900 0.018 0.000 1.160 56 G CA 0.861 45.967 45.100 0.009 0.000 0.767 56 G HN -0.295 7.930 8.290 -0.000 0.065 0.571 57 C N 1.357 120.674 119.300 0.029 0.000 2.452 57 C HA 0.366 4.850 4.460 0.041 0.000 0.379 57 C C -0.785 174.219 174.990 0.023 0.000 1.275 57 C CA -3.419 55.624 59.018 0.042 0.000 2.056 57 C CB 1.970 29.764 27.740 0.089 0.000 2.506 57 C HN -0.623 7.625 8.230 0.029 0.000 0.560 58 P HA -0.195 4.227 4.420 0.002 0.000 0.218 58 P C 0.679 177.982 177.300 0.006 0.000 1.146 58 P CA 2.843 65.948 63.100 0.008 0.000 0.813 58 P CB 0.035 31.740 31.700 0.008 0.000 0.778 59 I N -2.656 117.927 120.570 0.021 0.000 2.202 59 I HA -0.368 3.812 4.170 0.016 0.000 0.242 59 I C 1.899 178.019 176.117 0.005 0.000 1.091 59 I CA 3.874 65.190 61.300 0.026 0.000 1.368 59 I CB -0.195 37.840 38.000 0.058 0.000 1.058 59 I HN -0.720 7.469 8.210 0.032 0.041 0.410 60 C N -0.289 119.012 119.300 0.002 0.000 2.486 60 C HA -0.437 3.963 4.460 -0.100 0.000 0.279 60 C C 1.663 176.593 174.990 -0.101 0.000 1.302 60 C CA 4.890 63.871 59.018 -0.061 0.000 1.720 60 C CB -0.408 27.314 27.740 -0.031 0.000 2.030 60 C HN 0.040 8.188 8.230 0.027 0.099 0.490 61 K N 0.664 121.033 120.400 -0.053 0.000 2.032 61 K HA -0.463 3.819 4.320 -0.064 0.000 0.209 61 K C 2.117 178.685 176.600 -0.052 0.000 1.048 61 K CA 3.911 60.167 56.287 -0.051 0.000 0.927 61 K CB -0.143 32.343 32.500 -0.023 0.000 0.712 61 K HN 0.496 8.614 8.250 -0.026 0.117 0.441 62 Q N -1.510 118.270 119.800 -0.033 0.000 2.079 62 Q HA -0.279 4.063 4.340 0.003 0.000 0.200 62 Q C 2.559 178.540 176.000 -0.033 0.000 0.974 62 Q CA 2.863 58.658 55.803 -0.015 0.000 0.840 62 Q CB 0.148 28.886 28.738 -0.001 0.000 0.898 62 Q HN 0.094 8.227 8.270 -0.025 0.122 0.430 63 L N 0.863 122.040 121.223 -0.076 0.000 2.083 63 L HA -0.277 4.036 4.340 -0.045 0.000 0.209 63 L C 1.701 178.413 176.870 -0.264 0.000 1.083 63 L CA 3.013 57.778 54.840 -0.125 0.000 0.752 63 L CB -0.266 41.714 42.059 -0.132 0.000 0.899 63 L HN 0.146 8.219 8.230 -0.068 0.116 0.433 64 I N -1.042 119.324 120.570 -0.340 0.000 2.226 64 I HA -0.652 3.145 4.170 -0.623 0.000 0.245 64 I C 1.598 177.614 176.117 -0.169 0.000 1.100 64 I CA 4.446 65.522 61.300 -0.372 0.000 1.374 64 I CB -0.533 37.300 38.000 -0.278 0.000 1.057 64 I HN 0.657 8.582 8.210 -0.271 0.122 0.413 65 A N -0.184 122.586 122.820 -0.084 0.000 1.898 65 A HA -0.258 4.008 4.320 -0.090 0.000 0.216 65 A C 1.824 179.482 177.584 0.123 0.000 1.181 65 A CA 3.164 55.194 52.037 -0.012 0.000 0.620 65 A CB -0.779 18.256 19.000 0.058 0.000 0.819 65 A HN -0.514 7.508 8.150 -0.085 0.077 0.442 66 L N -0.943 120.364 121.223 0.140 0.000 2.046 66 L HA -0.335 4.220 4.340 0.358 0.000 0.208 66 L C 1.742 178.742 176.870 0.218 0.000 1.077 66 L CA 2.561 57.531 54.840 0.215 0.000 0.747 66 L CB -0.762 41.360 42.059 0.105 0.000 0.896 66 L HN 0.174 8.264 8.230 0.056 0.173 0.432 67 A N -1.771 121.115 122.820 0.110 0.000 1.972 67 A HA -0.344 4.153 4.320 0.296 0.000 0.219 67 A C 1.755 179.423 177.584 0.139 0.000 1.169 67 A CA 3.064 55.205 52.037 0.173 0.000 0.635 67 A CB -1.186 17.858 19.000 0.073 0.000 0.810 67 A HN 0.820 8.769 8.150 0.005 0.204 0.446 68 A N -0.329 122.502 122.820 0.019 0.000 1.877 68 A HA -0.277 4.011 4.320 -0.053 0.000 0.216 68 A C 2.120 179.652 177.584 -0.087 0.000 1.186 68 A CA 2.942 54.923 52.037 -0.092 0.000 0.620 68 A CB -0.837 18.013 19.000 -0.249 0.000 0.822 68 A HN 0.227 8.132 8.150 -0.009 0.239 0.443 69 Y N -3.157 117.186 120.300 0.073 0.000 2.145 69 Y HA -0.448 4.144 4.550 0.070 0.000 0.286 69 Y C 2.322 178.312 175.900 0.149 0.000 1.145 69 Y CA 4.684 62.838 58.100 0.089 0.000 1.148 69 Y CB -0.493 38.009 38.460 0.070 0.000 0.981 69 Y HN -0.228 8.102 8.280 0.082 0.000 0.507 70 H N 0.839 120.047 119.070 0.230 0.000 2.326 70 H HA -0.332 4.348 4.556 0.207 0.000 0.301 70 H C 1.958 177.383 175.328 0.162 0.000 1.081 70 H CA 2.730 58.892 56.048 0.190 0.000 1.334 70 H CB 0.119 29.979 29.762 0.163 0.000 1.385 70 H HN -0.115 8.413 8.280 0.413 0.000 0.504 71 A N -2.429 120.385 122.820 -0.009 0.000 2.076 71 A HA -0.321 3.869 4.320 -0.218 0.000 0.220 71 A C 1.296 178.835 177.584 -0.075 0.000 1.160 71 A CA 2.881 54.863 52.037 -0.092 0.000 0.653 71 A CB -0.580 18.434 19.000 0.023 0.000 0.801 71 A HN 0.585 8.705 8.150 0.156 0.123 0.455 72 K N -3.339 117.054 120.400 -0.012 0.000 2.005 72 K HA -0.312 3.994 4.320 -0.024 0.000 0.206 72 K C 1.643 178.258 176.600 0.025 0.000 1.044 72 K CA 2.720 59.009 56.287 0.004 0.000 0.942 72 K CB 0.096 32.608 32.500 0.019 0.000 0.727 72 K HN -0.611 7.517 8.250 0.031 0.140 0.439 73 H N -0.015 119.053 119.070 -0.003 0.000 2.352 73 H HA -0.233 4.336 4.556 0.022 0.000 0.299 73 H C 0.673 175.976 175.328 -0.043 0.000 1.097 73 H CA 2.400 58.455 56.048 0.011 0.000 1.311 73 H CB 0.763 30.572 29.762 0.078 0.000 1.377 73 H HN -0.595 7.816 8.280 0.219 0.000 0.504 74 C N 0.220 119.416 119.300 -0.174 0.000 2.492 74 C HA -0.171 4.145 4.460 -0.239 0.000 0.362 74 C C -0.389 174.492 174.990 -0.181 0.000 1.207 74 C CA 1.149 60.021 59.018 -0.242 0.000 1.626 74 C CB 0.382 27.892 27.740 -0.385 0.000 2.239 74 C HN 0.188 8.215 8.230 -0.150 0.114 0.547 75 Q N 7.118 126.816 119.800 -0.171 0.000 2.444 75 Q HA -0.119 4.162 4.340 -0.098 0.000 0.206 75 Q C -0.652 175.299 176.000 -0.081 0.000 0.948 75 Q CA 0.437 56.172 55.803 -0.113 0.000 0.946 75 Q CB 0.229 28.902 28.738 -0.109 0.000 1.027 75 Q HN 0.123 8.264 8.270 -0.216 0.000 0.513 76 E N -0.651 119.499 120.200 -0.083 0.000 2.191 76 E HA 0.055 4.378 4.350 -0.044 0.000 0.274 76 E C -1.405 175.166 176.600 -0.049 0.000 0.948 76 E CA -1.118 55.250 56.400 -0.053 0.000 0.802 76 E CB 1.425 31.102 29.700 -0.039 0.000 1.137 76 E HN -0.772 7.437 8.360 -0.105 0.088 0.397 77 N N 5.902 124.582 118.700 -0.033 0.000 2.549 77 N HA -0.085 4.637 4.740 -0.030 0.000 0.267 77 N C 0.419 175.920 175.510 -0.015 0.000 1.182 77 N CA -0.192 52.843 53.050 -0.025 0.000 1.019 77 N CB -0.917 37.559 38.487 -0.020 0.000 1.380 77 N HN 0.542 8.904 8.380 -0.029 0.000 0.505 78 K N 4.920 125.315 120.400 -0.008 0.000 2.023 78 K HA -0.368 3.962 4.320 0.017 0.000 0.227 78 K C 0.366 176.967 176.600 0.002 0.000 1.054 78 K CA 2.881 59.175 56.287 0.013 0.000 0.977 78 K CB -0.141 32.388 32.500 0.047 0.000 0.733 78 K HN 0.478 8.695 8.250 -0.020 0.021 0.451 79 C N -6.933 112.363 119.300 -0.008 0.000 5.928 79 C HA -0.161 4.285 4.460 -0.023 0.000 0.317 79 C C -1.889 173.079 174.990 -0.036 0.000 2.324 79 C CA 1.791 60.797 59.018 -0.020 0.000 2.096 79 C CB -1.108 26.622 27.740 -0.015 0.000 3.148 79 C HN -0.203 8.023 8.230 -0.007 0.000 0.339 80 P HA -0.066 4.317 4.420 -0.062 0.000 0.219 80 P C -0.687 176.555 177.300 -0.098 0.000 1.150 80 P CA 1.018 64.083 63.100 -0.059 0.000 0.814 80 P CB 0.023 31.695 31.700 -0.046 0.000 0.787 81 V N -0.642 119.223 119.914 -0.082 0.000 2.434 81 V HA -0.021 3.982 4.120 -0.195 0.000 0.281 81 V C -0.125 175.815 176.094 -0.257 0.000 1.005 81 V CA -2.426 59.786 62.300 -0.146 0.000 1.089 81 V CB -1.131 30.687 31.823 -0.008 0.000 0.978 81 V HN -0.137 8.010 8.190 -0.037 0.022 0.474 82 P HA -0.199 4.071 4.420 -0.250 0.000 0.214 82 P C 1.299 178.418 177.300 -0.302 0.000 1.163 82 P CA 2.925 65.755 63.100 -0.451 0.000 0.889 82 P CB 0.046 31.357 31.700 -0.647 0.000 0.790 83 F N -3.159 116.805 119.950 0.023 0.000 2.095 83 F HA -0.196 4.338 4.527 0.011 0.000 0.298 83 F C 1.830 177.638 175.800 0.013 0.000 1.104 83 F CA 2.063 60.075 58.000 0.020 0.000 1.232 83 F CB -2.375 36.645 39.000 0.033 0.000 0.987 83 F HN -0.160 7.109 8.300 -1.718 0.000 0.475 84 C N -1.006 118.383 119.300 0.149 0.000 2.401 84 C HA -0.402 4.110 4.460 0.088 0.000 0.276 84 C C 1.399 176.410 174.990 0.035 0.000 1.233 84 C CA 2.982 62.046 59.018 0.076 0.000 1.753 84 C CB -1.049 26.715 27.740 0.038 0.000 2.029 84 C HN 0.142 8.441 8.230 0.116 0.000 0.478 85 L N 0.853 122.081 121.223 0.008 0.000 2.083 85 L HA -0.357 4.093 4.340 -0.005 -0.113 0.209 85 L C 2.418 179.298 176.870 0.017 0.000 1.083 85 L CA 2.926 57.765 54.840 -0.002 0.000 0.752 85 L CB -0.581 41.463 42.059 -0.024 0.000 0.899 85 L HN -0.598 7.621 8.230 -0.015 0.002 0.433 86 N N -2.572 116.154 118.700 0.043 0.000 2.309 86 N HA -0.201 4.560 4.740 0.036 0.000 0.182 86 N C 1.321 176.859 175.510 0.047 0.000 1.018 86 N CA 2.596 55.679 53.050 0.056 0.000 0.876 86 N CB 0.163 38.712 38.487 0.104 0.000 0.972 86 N HN -0.510 7.795 8.380 0.054 0.107 0.434 87 I N -2.340 118.260 120.570 0.051 0.000 2.729 87 I HA -0.093 4.090 4.170 0.021 0.000 0.256 87 I C 1.264 177.387 176.117 0.010 0.000 1.115 87 I CA 2.218 63.535 61.300 0.029 0.000 1.446 87 I CB 0.866 38.886 38.000 0.033 0.000 1.176 87 I HN 0.056 8.168 8.210 0.067 0.139 0.446 88 K N -1.396 119.008 120.400 0.008 0.000 2.137 88 K HA -0.051 4.262 4.320 -0.011 0.000 0.202 88 K C 1.498 178.094 176.600 -0.006 0.000 1.052 88 K CA 1.572 57.855 56.287 -0.006 0.000 0.961 88 K CB 0.071 32.562 32.500 -0.016 0.000 0.741 88 K HN 0.491 8.627 8.250 0.018 0.125 0.452 89 Q N -1.799 117.999 119.800 -0.002 0.000 2.187 89 Q HA -0.147 4.188 4.340 -0.008 0.000 0.199 89 Q C 0.294 176.292 176.000 -0.002 0.000 0.957 89 Q CA 1.724 57.525 55.803 -0.005 0.000 0.857 89 Q CB 0.989 29.724 28.738 -0.006 0.000 0.929 89 Q HN -0.436 7.723 8.270 0.002 0.112 0.453 90 K N 0.000 120.401 120.400 0.002 0.000 2.780 90 K HA 0.000 4.320 4.320 0.000 0.000 0.191 90 K CA 0.000 56.288 56.287 0.002 0.000 0.838 90 K CB 0.000 32.504 32.500 0.007 0.000 1.064 90 K HN 0.000 8.254 8.250 0.006 0.000 0.543