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 1h67_9_A DATA FIRST_RESID 27 DATA SEQUENCE MPQTERQLRV WIEGATGRRI GDNFMDGLKD GVILCELINK LQPGSVQKVN DATA SEQUENCE DPVQNWHKLE NIGNFLRAIK HYGVKPHDIF EANDLFENTN HTQVQSTLIA DATA SEQUENCE LASQAKTK 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 27 M HA 0.000 4.477 4.480 -0.006 0.000 0.227 27 M C 0.000 176.301 176.300 0.002 0.000 1.140 27 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 27 M CB 0.000 32.602 32.600 0.003 0.000 1.302 28 P HA 0.182 4.743 4.420 0.005 -0.138 0.268 28 P C -1.358 175.955 177.300 0.022 0.000 1.204 28 P CA -0.370 62.733 63.100 0.004 0.000 0.768 28 P CB 0.682 32.373 31.700 -0.014 0.000 0.842 29 Q N 2.728 122.547 119.800 0.031 0.000 2.668 29 Q HA -0.132 4.228 4.340 0.034 0.000 0.441 29 Q C -0.090 175.948 176.000 0.064 0.000 1.115 29 Q CA 0.780 56.606 55.803 0.040 0.000 0.690 29 Q CB 0.522 29.279 28.738 0.032 0.000 4.428 29 Q HN 0.202 8.760 8.270 0.028 -0.271 0.367 30 T N -3.424 111.174 114.554 0.074 0.000 4.940 30 T HA 0.188 4.631 4.350 0.156 0.000 0.259 30 T C -1.944 172.812 174.700 0.094 0.000 0.926 30 T CA 0.759 62.928 62.100 0.115 0.000 1.029 30 T CB -0.120 68.818 68.868 0.116 0.000 0.795 30 T HN -0.158 8.114 8.240 0.053 0.000 0.432 31 E N 1.523 121.746 120.200 0.038 0.000 2.094 31 E HA -0.049 4.200 4.350 -0.168 0.000 0.254 31 E C -0.450 176.068 176.600 -0.135 0.000 1.086 31 E CA 1.838 58.183 56.400 -0.092 0.000 1.741 31 E CB -0.127 29.524 29.700 -0.080 0.000 3.572 31 E HN -0.375 8.019 8.360 0.056 0.000 0.995 32 R N -0.317 120.150 120.500 -0.054 0.000 2.055 32 R HA -0.074 4.216 4.340 -0.083 0.000 0.226 32 R C 1.842 178.149 176.300 0.012 0.000 1.135 32 R CA 3.295 59.370 56.100 -0.042 0.000 0.959 32 R CB -0.243 30.045 30.300 -0.019 0.000 0.854 32 R HN 0.078 8.334 8.270 -0.024 0.000 0.431 33 Q N -1.149 118.688 119.800 0.061 0.000 2.119 33 Q HA -0.207 4.197 4.340 0.107 0.000 0.201 33 Q C 2.255 178.404 176.000 0.247 0.000 0.972 33 Q CA 3.021 58.899 55.803 0.125 0.000 0.847 33 Q CB -0.403 28.399 28.738 0.106 0.000 0.903 33 Q HN 0.413 8.713 8.270 0.050 0.000 0.433 34 L N -2.489 118.898 121.223 0.274 0.000 2.012 34 L HA -0.409 4.477 4.340 0.910 0.000 0.210 34 L C 1.941 178.957 176.870 0.245 0.000 1.073 34 L CA 3.304 58.422 54.840 0.464 0.000 0.748 34 L CB -0.844 41.472 42.059 0.429 0.000 0.891 34 L HN 0.054 8.394 8.230 0.184 0.000 0.431 35 R N -2.202 118.335 120.500 0.061 0.000 2.070 35 R HA -0.361 3.999 4.340 0.034 0.000 0.233 35 R C 2.531 178.845 176.300 0.025 0.000 1.137 35 R CA 3.327 59.422 56.100 -0.008 0.000 0.945 35 R CB -0.267 29.960 30.300 -0.120 0.000 0.845 35 R HN -0.912 7.352 8.270 -0.011 0.000 0.430 36 V N -0.998 118.955 119.914 0.066 0.000 2.392 36 V HA -0.307 3.840 4.120 0.045 0.000 0.249 36 V C 2.353 178.538 176.094 0.151 0.000 1.059 36 V CA 3.236 65.586 62.300 0.084 0.000 1.051 36 V CB -0.931 30.944 31.823 0.086 0.000 0.658 36 V HN -0.727 7.500 8.190 0.062 0.000 0.455 37 W N 1.672 122.996 121.300 0.041 0.000 2.348 37 W HA -0.349 4.335 4.660 0.041 0.000 0.324 37 W C 1.710 178.262 176.519 0.055 0.000 1.209 37 W CA 3.293 60.669 57.345 0.051 0.000 1.275 37 W CB -0.642 28.859 29.460 0.068 0.000 1.175 37 W HN 0.029 8.406 8.180 0.349 0.012 0.461 38 I N -0.784 119.373 120.570 -0.689 0.000 2.142 38 I HA -0.675 2.973 4.170 -0.869 0.000 0.240 38 I C 2.358 178.311 176.117 -0.273 0.000 1.078 38 I CA 4.320 65.168 61.300 -0.752 0.000 1.343 38 I CB -0.393 37.112 38.000 -0.826 0.000 1.046 38 I HN -0.534 7.305 8.210 -0.618 0.000 0.405 39 E N -0.719 119.387 120.200 -0.156 0.000 2.110 39 E HA -0.340 3.957 4.350 -0.089 0.000 0.193 39 E C 2.653 179.231 176.600 -0.036 0.000 0.988 39 E CA 2.673 59.027 56.400 -0.076 0.000 0.804 39 E CB -0.357 29.319 29.700 -0.040 0.000 0.745 39 E HN -0.103 8.167 8.360 -0.149 0.000 0.458 40 G N -1.610 107.190 108.800 -0.001 0.000 2.418 40 G HA2 -0.266 3.818 3.960 0.070 0.000 0.217 40 G HA3 -0.266 3.709 3.960 0.024 0.000 0.217 40 G C 0.372 175.292 174.900 0.033 0.000 1.158 40 G CA 1.217 46.338 45.100 0.035 0.000 0.771 40 G HN -0.294 7.801 8.290 0.005 0.198 0.545 41 A N 1.893 124.734 122.820 0.036 0.000 1.821 41 A HA -0.138 4.218 4.320 0.061 0.000 0.215 41 A C 2.243 179.827 177.584 0.001 0.000 1.214 41 A CA 1.982 54.042 52.037 0.039 0.000 0.608 41 A CB -0.098 18.939 19.000 0.062 0.000 0.862 41 A HN -0.455 7.711 8.150 0.026 0.000 0.448 42 T N -4.684 109.850 114.554 -0.035 0.000 2.857 42 T HA -0.283 4.047 4.350 -0.033 0.000 0.266 42 T C 1.375 176.053 174.700 -0.036 0.000 1.048 42 T CA 1.589 63.662 62.100 -0.044 0.000 1.139 42 T CB 0.863 69.684 68.868 -0.077 0.000 0.874 42 T HN -0.525 7.679 8.240 -0.060 0.000 0.455 43 G N 0.755 109.532 108.800 -0.037 0.000 2.268 43 G HA2 -0.431 3.516 3.960 -0.021 0.000 0.240 43 G HA3 -0.431 3.642 3.960 -0.021 -0.126 0.240 43 G C -0.900 173.979 174.900 -0.035 0.000 1.010 43 G CA 0.262 45.345 45.100 -0.028 0.000 0.618 43 G HN -0.271 7.902 8.290 -0.046 0.089 0.516 44 R N 1.090 121.561 120.500 -0.048 0.000 2.449 44 R HA -0.101 4.214 4.340 -0.042 0.000 0.296 44 R C -0.083 176.186 176.300 -0.052 0.000 1.047 44 R CA -0.350 55.720 56.100 -0.051 0.000 1.018 44 R CB -0.400 29.862 30.300 -0.064 0.000 0.962 44 R HN -0.714 7.407 8.270 -0.055 0.117 0.428 45 R N 3.620 124.097 120.500 -0.039 0.000 2.389 45 R HA -0.015 4.307 4.340 -0.030 0.000 0.295 45 R C 0.610 176.890 176.300 -0.033 0.000 1.075 45 R CA -0.857 55.224 56.100 -0.031 0.000 1.005 45 R CB -0.373 29.913 30.300 -0.022 0.000 0.987 45 R HN 0.338 8.587 8.270 -0.035 0.000 0.452 46 I N 1.534 122.090 120.570 -0.023 0.000 2.194 46 I HA -0.400 3.735 4.170 -0.057 0.000 0.246 46 I C 0.181 176.286 176.117 -0.021 0.000 1.093 46 I CA 1.977 63.262 61.300 -0.026 0.000 1.355 46 I CB 0.270 38.284 38.000 0.023 0.000 1.046 46 I HN 0.082 8.286 8.210 -0.011 0.000 0.413 47 G N -2.778 106.019 108.800 -0.005 0.000 2.778 47 G HA2 -0.367 3.582 3.960 -0.019 0.000 0.686 47 G HA3 -0.367 3.589 3.960 -0.007 0.000 0.686 47 G C -1.865 173.031 174.900 -0.006 0.000 1.309 47 G CA -0.606 44.488 45.100 -0.010 0.000 0.904 47 G HN -0.300 7.985 8.290 0.004 0.007 0.593 48 D N 0.073 120.470 120.400 -0.005 0.000 3.369 48 D HA -0.441 4.195 4.640 -0.007 0.000 0.217 48 D C -0.410 175.895 176.300 0.008 0.000 1.532 48 D CA 0.917 54.913 54.000 -0.007 0.000 1.126 48 D CB -0.222 40.566 40.800 -0.019 0.000 0.683 48 D HN 0.048 8.414 8.370 -0.007 0.000 0.827 49 N N 0.557 119.254 118.700 -0.005 0.000 2.454 49 N HA -0.078 4.677 4.740 0.026 0.000 0.254 49 N C 0.852 176.385 175.510 0.040 0.000 1.228 49 N CA 0.173 53.226 53.050 0.006 0.000 0.900 49 N CB 0.298 38.761 38.487 -0.042 0.000 1.089 49 N HN -0.013 8.355 8.380 -0.021 0.000 0.449 50 F N 3.048 122.943 119.950 -0.091 0.000 2.102 50 F HA -0.308 4.166 4.527 -0.088 0.000 0.298 50 F C 0.979 176.706 175.800 -0.123 0.000 1.105 50 F CA 3.586 61.529 58.000 -0.095 0.000 1.239 50 F CB 0.345 39.299 39.000 -0.076 0.000 0.991 50 F HN 0.292 8.705 8.300 0.189 0.000 0.474 51 M N -2.196 117.251 119.600 -0.254 0.000 2.098 51 M HA -0.327 3.806 4.480 -0.579 0.000 0.262 51 M C 1.460 177.566 176.300 -0.324 0.000 1.072 51 M CA 2.521 57.578 55.300 -0.404 0.000 1.133 51 M CB -1.991 30.376 32.600 -0.387 0.000 1.344 51 M HN -0.151 8.099 8.290 -0.067 0.000 0.414 52 D N -0.880 119.386 120.400 -0.223 0.000 2.123 52 D HA -0.224 4.319 4.640 -0.161 0.000 0.196 52 D C 3.060 179.277 176.300 -0.138 0.000 0.992 52 D CA 3.843 57.748 54.000 -0.160 0.000 0.833 52 D CB -0.677 40.054 40.800 -0.114 0.000 0.954 52 D HN 0.103 8.355 8.370 -0.197 0.000 0.455 53 G N -0.374 108.343 108.800 -0.138 0.000 2.440 53 G HA2 -0.282 3.669 3.960 -0.100 0.000 0.218 53 G HA3 -0.282 3.628 3.960 -0.083 0.000 0.218 53 G C 1.087 175.895 174.900 -0.153 0.000 1.154 53 G CA 1.970 47.000 45.100 -0.117 0.000 0.767 53 G HN 0.102 8.194 8.290 -0.133 0.118 0.552 54 L N -0.194 120.884 121.223 -0.242 0.000 2.187 54 L HA -0.398 3.800 4.340 -0.237 0.000 0.213 54 L C 2.091 178.873 176.870 -0.146 0.000 1.100 54 L CA 2.004 56.693 54.840 -0.252 0.000 0.765 54 L CB -0.717 41.109 42.059 -0.388 0.000 0.904 54 L HN -0.744 7.291 8.230 -0.310 0.009 0.437 55 K N -1.572 118.766 120.400 -0.104 0.000 2.127 55 K HA -0.453 3.895 4.320 0.047 0.000 0.208 55 K C 1.874 178.493 176.600 0.032 0.000 1.047 55 K CA 3.090 59.387 56.287 0.017 0.000 0.927 55 K CB -0.381 32.162 32.500 0.071 0.000 0.716 55 K HN -0.374 7.647 8.250 -0.137 0.147 0.450 56 D N -4.854 115.534 120.400 -0.021 0.000 2.158 56 D HA -0.294 4.340 4.640 -0.010 0.000 0.197 56 D C 1.957 178.224 176.300 -0.056 0.000 0.995 56 D CA 2.337 56.317 54.000 -0.034 0.000 0.846 56 D CB -0.215 40.550 40.800 -0.059 0.000 0.941 56 D HN -0.613 7.716 8.370 -0.046 0.012 0.456 57 G N -0.942 107.803 108.800 -0.091 0.000 2.779 57 G HA2 -0.559 3.355 3.960 -0.077 0.000 0.230 57 G HA3 -0.559 3.323 3.960 -0.196 -0.039 0.230 57 G C 0.974 175.744 174.900 -0.217 0.000 1.243 57 G CA 1.848 46.861 45.100 -0.146 0.000 0.769 57 G HN 0.013 8.129 8.290 -0.100 0.114 0.516 58 V N 3.556 123.383 119.914 -0.146 0.000 2.251 58 V HA -0.575 3.470 4.120 -0.125 0.000 0.259 58 V C 1.360 177.348 176.094 -0.176 0.000 1.078 58 V CA 3.624 65.841 62.300 -0.139 0.000 1.072 58 V CB -0.505 31.254 31.823 -0.106 0.000 0.681 58 V HN -0.175 7.827 8.190 -0.108 0.124 0.454 59 I N -2.545 117.913 120.570 -0.187 0.000 2.142 59 I HA -0.556 3.520 4.170 -0.156 0.000 0.240 59 I C 2.020 177.967 176.117 -0.283 0.000 1.078 59 I CA 3.943 65.124 61.300 -0.199 0.000 1.343 59 I CB -0.515 37.375 38.000 -0.184 0.000 1.046 59 I HN -0.842 7.474 8.210 -0.169 -0.208 0.405 60 L N -0.988 119.978 121.223 -0.429 0.000 2.046 60 L HA -0.433 3.602 4.340 -0.509 0.000 0.208 60 L C 2.160 178.578 176.870 -0.753 0.000 1.077 60 L CA 3.152 57.557 54.840 -0.726 0.000 0.747 60 L CB -0.762 40.574 42.059 -1.205 0.000 0.896 60 L HN -0.256 7.677 8.230 -0.392 0.062 0.432 61 C N -1.715 117.233 119.300 -0.587 0.000 2.413 61 C HA -0.432 3.936 4.460 -0.153 0.000 0.276 61 C C 2.271 177.187 174.990 -0.125 0.000 1.248 61 C CA 4.534 63.400 59.018 -0.253 0.000 1.742 61 C CB -1.816 25.840 27.740 -0.139 0.000 2.017 61 C HN 0.756 8.548 8.230 -0.529 0.120 0.481 62 E N -1.256 118.858 120.200 -0.144 0.000 2.150 62 E HA -0.207 4.108 4.350 -0.059 0.000 0.193 62 E C 2.086 178.651 176.600 -0.058 0.000 0.985 62 E CA 2.481 58.830 56.400 -0.085 0.000 0.814 62 E CB -0.365 29.280 29.700 -0.091 0.000 0.752 62 E HN -0.112 7.933 8.360 -0.191 0.200 0.466 63 L N -0.521 120.653 121.223 -0.082 0.000 2.027 63 L HA -0.246 4.098 4.340 0.007 0.000 0.206 63 L C 1.617 178.529 176.870 0.071 0.000 1.074 63 L CA 2.511 57.347 54.840 -0.007 0.000 0.745 63 L CB -0.176 41.859 42.059 -0.040 0.000 0.898 63 L HN -0.176 7.832 8.230 -0.159 0.126 0.433 64 I N -0.722 119.910 120.570 0.103 0.000 2.286 64 I HA -0.563 3.678 4.170 0.119 0.000 0.248 64 I C 1.108 177.231 176.117 0.010 0.000 1.115 64 I CA 2.435 63.808 61.300 0.121 0.000 1.392 64 I CB -0.184 37.982 38.000 0.277 0.000 1.065 64 I HN 0.357 8.602 8.210 0.058 0.000 0.418 65 N N -1.366 117.342 118.700 0.015 0.000 2.258 65 N HA -0.335 4.555 4.740 -0.013 -0.158 0.187 65 N C 1.679 177.187 175.510 -0.003 0.000 1.012 65 N CA 2.940 55.988 53.050 -0.004 0.000 0.870 65 N CB -0.442 38.043 38.487 -0.003 0.000 0.977 65 N HN -0.453 7.941 8.380 0.022 0.000 0.434 66 K N -0.884 119.525 120.400 0.014 0.000 2.001 66 K HA -0.191 4.143 4.320 0.023 0.000 0.208 66 K C 1.559 178.175 176.600 0.026 0.000 1.048 66 K CA 1.947 58.251 56.287 0.028 0.000 0.932 66 K CB -0.501 32.031 32.500 0.053 0.000 0.715 66 K HN -0.497 7.606 8.250 0.023 0.161 0.437 67 L N -4.220 117.013 121.223 0.017 0.000 2.034 67 L HA -0.156 4.220 4.340 0.060 0.000 0.203 67 L C 0.790 177.618 176.870 -0.069 0.000 1.074 67 L CA 1.767 56.612 54.840 0.009 0.000 0.748 67 L CB 0.285 42.358 42.059 0.023 0.000 0.905 67 L HN -0.913 7.332 8.230 0.025 0.000 0.439 68 Q N -0.856 118.788 119.800 -0.260 0.000 2.256 68 Q HA 0.244 4.481 4.340 -0.171 0.000 0.254 68 Q C -2.441 173.504 176.000 -0.091 0.000 0.916 68 Q CA -2.771 52.855 55.803 -0.294 0.000 0.932 68 Q CB 2.371 30.734 28.738 -0.626 0.000 1.207 68 Q HN -0.031 7.987 8.270 -0.268 0.091 0.426 69 P HA 0.034 4.457 4.420 0.006 0.000 0.276 69 P C 0.740 178.046 177.300 0.010 0.000 1.235 69 P CA 0.215 63.321 63.100 0.009 0.000 0.772 69 P CB 0.257 31.977 31.700 0.032 0.000 0.871 70 G N 4.673 113.478 108.800 0.009 0.000 2.356 70 G HA2 -0.318 3.653 3.960 0.017 0.000 0.296 70 G HA3 -0.318 3.648 3.960 0.010 0.000 0.296 70 G C 0.246 175.155 174.900 0.014 0.000 1.022 70 G CA 0.500 45.607 45.100 0.012 0.000 0.961 70 G HN 0.530 8.825 8.290 0.007 0.000 0.510 71 S N -0.793 114.910 115.700 0.006 0.000 2.356 71 S HA -0.224 4.253 4.470 0.012 0.000 0.223 71 S C -0.159 174.464 174.600 0.039 0.000 1.032 71 S CA 2.582 60.791 58.200 0.016 0.000 1.005 71 S CB 0.679 63.886 63.200 0.013 0.000 0.867 71 S HN -0.157 8.218 8.310 -0.003 -0.067 0.449 72 V N -0.309 119.624 119.914 0.032 0.000 2.686 72 V HA 0.115 4.256 4.120 0.035 0.000 0.306 72 V C -0.474 175.627 176.094 0.011 0.000 1.065 72 V CA -1.407 60.911 62.300 0.029 0.000 0.894 72 V CB 1.539 33.381 31.823 0.033 0.000 1.004 72 V HN -0.171 8.391 8.190 0.021 -0.359 0.424 73 Q N 5.338 125.144 119.800 0.010 0.000 2.668 73 Q HA -0.108 4.234 4.340 0.002 0.000 0.441 73 Q C -0.485 175.509 176.000 -0.010 0.000 1.115 73 Q CA 0.512 56.316 55.803 0.002 0.000 0.690 73 Q CB 0.460 29.202 28.738 0.006 0.000 4.428 73 Q HN 0.125 8.405 8.270 0.016 0.000 0.367 74 K N 1.476 121.867 120.400 -0.015 0.000 2.436 74 K HA -0.180 4.122 4.320 -0.030 0.000 0.282 74 K C -0.840 175.730 176.600 -0.050 0.000 1.044 74 K CA 0.338 56.607 56.287 -0.031 0.000 1.028 74 K CB -0.022 32.459 32.500 -0.031 0.000 0.919 74 K HN 0.132 8.377 8.250 -0.008 0.000 0.474 75 V N 4.333 124.211 119.914 -0.060 0.000 2.508 75 V HA -0.120 3.956 4.120 -0.073 0.000 0.281 75 V C -0.776 175.242 176.094 -0.126 0.000 1.041 75 V CA -0.573 61.679 62.300 -0.080 0.000 1.016 75 V CB 0.584 32.364 31.823 -0.072 0.000 0.984 75 V HN 0.051 8.211 8.190 -0.051 0.000 0.478 76 N N 6.778 125.376 118.700 -0.170 0.000 2.455 76 N HA 0.050 4.583 4.740 -0.346 0.000 0.280 76 N C -0.873 174.513 175.510 -0.206 0.000 1.055 76 N CA -0.714 52.153 53.050 -0.306 0.000 0.961 76 N CB 1.427 39.628 38.487 -0.476 0.000 1.121 76 N HN 0.115 8.414 8.380 -0.136 0.000 0.476 77 D N 2.405 122.702 120.400 -0.172 0.000 2.424 77 D HA 0.117 4.716 4.640 -0.068 0.000 0.244 77 D C -0.693 175.618 176.300 0.017 0.000 1.134 77 D CA -1.097 52.868 54.000 -0.058 0.000 0.881 77 D CB 0.569 41.349 40.800 -0.034 0.000 1.191 77 D HN 0.186 8.414 8.370 -0.237 0.000 0.445 78 P HA 0.031 4.428 4.420 -0.038 0.000 0.269 78 P C -1.423 175.845 177.300 -0.053 0.000 1.601 78 P CA -0.046 63.033 63.100 -0.035 0.000 0.831 78 P CB -0.899 30.776 31.700 -0.041 0.000 1.688 79 V N -0.792 119.093 119.914 -0.048 0.000 2.273 79 V HA -0.277 3.807 4.120 -0.061 0.000 0.242 79 V C 1.049 177.039 176.094 -0.173 0.000 1.035 79 V CA 1.761 64.012 62.300 -0.082 0.000 1.013 79 V CB -0.257 31.538 31.823 -0.046 0.000 0.652 79 V HN -0.055 8.015 8.190 0.022 0.133 0.452 80 Q N -0.812 118.753 119.800 -0.391 0.000 2.441 80 Q HA -0.115 4.052 4.340 -0.288 0.000 0.598 80 Q C -0.053 175.740 176.000 -0.345 0.000 1.053 80 Q CA 0.739 56.242 55.803 -0.500 0.000 0.613 80 Q CB 0.484 28.584 28.738 -1.063 0.000 4.283 80 Q HN 0.031 8.015 8.270 -0.476 0.000 0.280 81 N N -4.287 114.172 118.700 -0.401 0.000 2.271 81 N HA 0.086 4.796 4.740 -0.051 0.000 0.267 81 N C 1.341 176.786 175.510 -0.108 0.000 0.987 81 N CA 1.070 54.053 53.050 -0.113 0.000 0.824 81 N CB 2.064 40.589 38.487 0.063 0.000 1.775 81 N HN 0.081 8.053 8.380 -0.679 0.000 0.728 82 W N -0.906 120.331 121.300 -0.105 0.000 2.525 82 W HA -0.096 4.474 4.660 -0.151 0.000 0.259 82 W C 0.743 177.272 176.519 0.015 0.000 1.253 82 W CA 2.083 59.383 57.345 -0.076 0.000 1.262 82 W CB -1.427 28.014 29.460 -0.031 0.000 1.122 82 W HN -0.004 8.122 8.180 -0.089 0.000 0.607 83 H N 1.110 119.768 119.070 -0.685 0.000 2.319 83 H HA -0.390 3.742 4.556 -0.707 0.000 0.299 83 H C 2.258 177.438 175.328 -0.246 0.000 1.092 83 H CA 2.650 58.329 56.048 -0.615 0.000 1.302 83 H CB -0.203 29.172 29.762 -0.645 0.000 1.373 83 H HN -0.219 7.457 8.280 -0.927 0.047 0.497 84 K N -0.902 119.455 120.400 -0.073 0.000 2.057 84 K HA -0.277 4.148 4.320 -0.043 -0.130 0.207 84 K C 2.099 178.645 176.600 -0.090 0.000 1.049 84 K CA 3.067 59.314 56.287 -0.065 0.000 0.931 84 K CB -0.140 32.338 32.500 -0.037 0.000 0.714 84 K HN -0.672 7.512 8.250 -0.110 0.000 0.440 85 L N -3.367 117.752 121.223 -0.172 0.000 2.081 85 L HA -0.382 3.796 4.340 -0.270 0.000 0.212 85 L C 1.950 178.813 176.870 -0.013 0.000 1.080 85 L CA 3.114 57.848 54.840 -0.176 0.000 0.754 85 L CB -0.520 41.428 42.059 -0.184 0.000 0.893 85 L HN -0.357 7.678 8.230 -0.191 0.081 0.433 86 E N -0.475 119.760 120.200 0.058 0.000 2.046 86 E HA -0.331 4.069 4.350 0.084 0.000 0.190 86 E C 2.109 178.742 176.600 0.055 0.000 0.982 86 E CA 3.082 59.532 56.400 0.084 0.000 0.800 86 E CB -0.333 29.451 29.700 0.140 0.000 0.756 86 E HN -0.495 7.790 8.360 0.074 0.119 0.449 87 N N -0.045 118.672 118.700 0.029 0.000 2.104 87 N HA -0.312 4.446 4.740 0.030 0.000 0.190 87 N C 2.586 178.157 175.510 0.101 0.000 1.024 87 N CA 3.115 56.184 53.050 0.030 0.000 0.853 87 N CB 0.184 38.658 38.487 -0.022 0.000 1.008 87 N HN -0.620 7.765 8.380 0.008 0.000 0.424 88 I N -0.149 120.484 120.570 0.105 0.000 2.252 88 I HA -0.399 3.956 4.170 0.307 0.000 0.245 88 I C 1.911 178.129 176.117 0.169 0.000 1.102 88 I CA 4.290 65.708 61.300 0.197 0.000 1.385 88 I CB -0.350 37.753 38.000 0.172 0.000 1.064 88 I HN 0.493 8.735 8.210 0.054 0.000 0.414 89 G N -0.564 108.294 108.800 0.095 0.000 2.446 89 G HA2 -0.420 3.568 3.960 0.048 0.000 0.217 89 G HA3 -0.420 3.570 3.960 0.051 0.000 0.217 89 G C 1.226 176.162 174.900 0.061 0.000 1.168 89 G CA 2.350 47.488 45.100 0.063 0.000 0.771 89 G HN 0.008 8.342 8.290 0.072 0.000 0.551 90 N N 2.308 121.058 118.700 0.082 0.000 2.142 90 N HA -0.219 4.550 4.740 0.047 0.000 0.186 90 N C 1.983 177.562 175.510 0.115 0.000 1.023 90 N CA 2.837 55.935 53.050 0.079 0.000 0.852 90 N CB -0.132 38.401 38.487 0.076 0.000 0.998 90 N HN -0.272 8.160 8.380 0.087 0.000 0.424 91 F N 2.882 122.830 119.950 -0.003 0.000 2.069 91 F HA -0.317 4.202 4.527 -0.013 0.000 0.298 91 F C 1.009 176.791 175.800 -0.030 0.000 1.113 91 F CA 2.984 60.979 58.000 -0.008 0.000 1.214 91 F CB -0.104 38.905 39.000 0.014 0.000 0.978 91 F HN -0.136 8.329 8.300 0.275 0.000 0.474 92 L N -2.154 118.953 121.223 -0.193 0.000 2.046 92 L HA -0.511 3.455 4.340 -0.624 0.000 0.208 92 L C 2.010 178.753 176.870 -0.212 0.000 1.077 92 L CA 3.299 57.929 54.840 -0.349 0.000 0.747 92 L CB -0.553 41.371 42.059 -0.225 0.000 0.896 92 L HN 0.222 8.483 8.230 0.052 0.000 0.432 93 R N -0.732 119.712 120.500 -0.093 0.000 2.105 93 R HA -0.412 3.902 4.340 -0.043 0.000 0.239 93 R C 2.211 178.502 176.300 -0.016 0.000 1.135 93 R CA 3.508 59.582 56.100 -0.043 0.000 0.967 93 R CB -0.186 30.104 30.300 -0.017 0.000 0.861 93 R HN -0.088 8.150 8.270 -0.054 0.000 0.442 94 A N -1.201 121.599 122.820 -0.032 0.000 1.897 94 A HA -0.206 4.159 4.320 0.074 0.000 0.215 94 A C 2.106 179.692 177.584 0.005 0.000 1.181 94 A CA 2.920 54.962 52.037 0.008 0.000 0.620 94 A CB -0.247 18.751 19.000 -0.003 0.000 0.821 94 A HN 0.026 7.952 8.150 -0.050 0.194 0.443 95 I N -4.876 115.600 120.570 -0.157 0.000 2.353 95 I HA -0.528 3.663 4.170 0.035 0.000 0.248 95 I C 1.434 177.536 176.117 -0.026 0.000 1.119 95 I CA 3.330 64.557 61.300 -0.123 0.000 1.417 95 I CB -0.490 37.265 38.000 -0.408 0.000 1.078 95 I HN -0.024 8.008 8.210 -0.296 0.000 0.421 96 K N -0.624 119.735 120.400 -0.068 0.000 2.103 96 K HA -0.307 4.186 4.320 -0.039 -0.196 0.207 96 K C 1.855 178.495 176.600 0.068 0.000 1.048 96 K CA 3.124 59.400 56.287 -0.018 0.000 0.930 96 K CB -0.196 32.284 32.500 -0.033 0.000 0.716 96 K HN 0.268 8.334 8.250 -0.129 0.107 0.444 97 H N -1.831 117.241 119.070 0.003 0.000 2.465 97 H HA -0.103 4.457 4.556 0.007 0.000 0.289 97 H C 2.173 177.538 175.328 0.062 0.000 1.022 97 H CA 2.078 58.141 56.048 0.025 0.000 1.340 97 H CB 0.598 30.377 29.762 0.027 0.000 1.437 97 H HN -0.836 7.534 8.280 0.168 0.011 0.539 98 Y N -0.903 119.351 120.300 -0.078 0.000 2.151 98 Y HA -0.461 4.008 4.550 -0.135 0.000 0.284 98 Y C 0.382 176.199 175.900 -0.138 0.000 1.166 98 Y CA 2.492 60.524 58.100 -0.113 0.000 1.163 98 Y CB 0.649 39.078 38.460 -0.052 0.000 0.974 98 Y HN -0.040 8.196 8.280 0.231 0.182 0.511 99 G N -5.583 103.124 108.800 -0.154 0.000 3.989 99 G HA2 -0.122 3.635 3.960 -0.338 0.000 0.183 99 G HA3 -0.122 3.700 3.960 -0.231 0.000 0.183 99 G C -1.152 173.688 174.900 -0.100 0.000 0.892 99 G CA -0.243 44.724 45.100 -0.222 0.000 0.914 99 G HN -0.706 7.578 8.290 -0.002 0.005 0.347 100 V N 3.224 123.116 119.914 -0.038 0.000 2.557 100 V HA -0.195 3.910 4.120 -0.024 0.000 0.301 100 V C -0.303 175.781 176.094 -0.016 0.000 1.026 100 V CA -0.115 62.173 62.300 -0.020 0.000 1.137 100 V CB -0.164 31.654 31.823 -0.008 0.000 0.917 100 V HN -0.478 7.716 8.190 0.007 0.000 0.484 101 K N 8.825 129.225 120.400 -0.001 0.000 2.401 101 K HA 0.007 4.347 4.320 0.034 0.000 0.278 101 K C -0.439 176.202 176.600 0.069 0.000 1.018 101 K CA -0.202 56.108 56.287 0.037 0.000 0.981 101 K CB -0.701 31.817 32.500 0.030 0.000 0.933 101 K HN 0.229 8.475 8.250 -0.007 0.000 0.477 102 P HA -0.186 4.218 4.420 -0.027 0.000 0.216 102 P C 1.164 178.487 177.300 0.038 0.000 1.153 102 P CA 2.553 65.676 63.100 0.039 0.000 0.858 102 P CB 0.000 31.714 31.700 0.023 0.000 0.789 103 H N -7.339 111.726 119.070 -0.007 0.000 2.489 103 H HA -0.220 4.344 4.556 0.013 0.000 0.295 103 H C 0.280 175.618 175.328 0.017 0.000 1.082 103 H CA 1.962 58.014 56.048 0.008 0.000 1.295 103 H CB -0.823 28.944 29.762 0.008 0.000 1.380 103 H HN -0.087 8.536 8.280 0.589 0.010 0.548 104 D N -2.484 117.995 120.400 0.131 0.000 2.738 104 D HA 0.199 4.901 4.640 0.103 0.000 0.246 104 D C -1.183 175.146 176.300 0.049 0.000 1.270 104 D CA -0.447 53.605 54.000 0.088 0.000 0.833 104 D CB -0.128 40.714 40.800 0.069 0.000 1.040 104 D HN -0.348 7.927 8.370 0.133 0.176 0.487 105 I N -1.373 119.204 120.570 0.013 0.000 2.644 105 I HA 0.084 4.189 4.170 -0.109 0.000 0.291 105 I C -1.539 174.528 176.117 -0.084 0.000 1.180 105 I CA -1.083 60.151 61.300 -0.109 0.000 1.040 105 I CB 3.920 41.796 38.000 -0.207 0.000 1.255 105 I HN -0.471 7.608 8.210 0.030 0.149 0.422 106 F N 4.839 124.817 119.950 0.046 0.000 2.471 106 F HA 0.042 4.706 4.527 0.046 -0.109 0.353 106 F C -0.552 175.275 175.800 0.045 0.000 1.113 106 F CA -1.311 56.720 58.000 0.052 0.000 1.262 106 F CB 0.678 39.721 39.000 0.072 0.000 1.146 106 F HN -0.273 7.888 8.300 -0.232 0.000 0.578 107 E N 2.335 122.679 120.200 0.240 0.000 2.345 107 E HA 0.008 4.387 4.350 0.049 0.000 0.259 107 E C 0.982 177.748 176.600 0.276 0.000 1.117 107 E CA -1.419 55.074 56.400 0.155 0.000 0.913 107 E CB 1.979 31.740 29.700 0.102 0.000 1.057 107 E HN -0.124 8.727 8.360 0.256 -0.337 0.432 108 A N 1.256 124.189 122.820 0.189 0.000 2.032 108 A HA -0.331 4.154 4.320 0.276 0.000 0.221 108 A C 1.029 178.765 177.584 0.254 0.000 1.165 108 A CA 3.206 55.370 52.037 0.212 0.000 0.645 108 A CB -0.450 18.618 19.000 0.114 0.000 0.807 108 A HN 0.654 8.871 8.150 0.113 0.000 0.453 109 N N -5.229 113.603 118.700 0.221 0.000 2.336 109 N HA -0.199 4.733 4.740 0.319 0.000 0.177 109 N C 0.555 176.182 175.510 0.195 0.000 1.018 109 N CA 1.909 55.096 53.050 0.229 0.000 0.878 109 N CB -0.749 37.834 38.487 0.160 0.000 0.997 109 N HN 0.073 8.521 8.380 0.180 0.040 0.433 110 D N 0.986 121.501 120.400 0.192 0.000 2.133 110 D HA -0.253 4.457 4.640 0.116 0.000 0.195 110 D C 2.005 178.370 176.300 0.109 0.000 0.997 110 D CA 3.163 57.258 54.000 0.160 0.000 0.840 110 D CB -0.621 40.310 40.800 0.218 0.000 0.947 110 D HN 0.100 8.504 8.370 0.207 0.090 0.452 111 L N -2.145 119.147 121.223 0.115 0.000 2.145 111 L HA -0.063 4.176 4.340 -0.167 0.000 0.201 111 L C 1.113 178.027 176.870 0.073 0.000 1.075 111 L CA 2.004 56.814 54.840 -0.050 0.000 0.773 111 L CB 0.247 42.183 42.059 -0.205 0.000 0.936 111 L HN -0.663 7.712 8.230 0.254 0.007 0.451 112 F N -0.947 119.016 119.950 0.022 0.000 2.051 112 F HA -0.388 4.139 4.527 0.001 0.000 0.296 112 F C 1.060 176.872 175.800 0.020 0.000 1.122 112 F CA 2.787 60.801 58.000 0.023 0.000 1.201 112 F CB 0.143 39.175 39.000 0.053 0.000 0.978 112 F HN -0.763 7.743 8.300 0.343 0.000 0.472 113 E N -3.981 116.189 120.200 -0.050 0.000 2.516 113 E HA -0.221 3.914 4.350 -0.358 0.000 0.199 113 E C -0.845 175.704 176.600 -0.084 0.000 1.069 113 E CA 0.572 56.880 56.400 -0.154 0.000 0.876 113 E CB -0.750 28.943 29.700 -0.012 0.000 0.843 113 E HN -0.232 8.130 8.360 0.182 0.108 0.530 114 N N -6.766 111.913 118.700 -0.034 0.000 2.666 114 N HA -0.412 4.504 4.740 0.058 -0.141 0.248 114 N C 0.461 176.048 175.510 0.128 0.000 1.118 114 N CA 1.256 54.338 53.050 0.053 0.000 0.722 114 N CB -1.992 36.504 38.487 0.015 0.000 1.050 114 N HN -0.607 7.595 8.380 -0.027 0.161 0.550 115 T N -0.588 113.993 114.554 0.045 0.000 2.770 115 T HA -0.302 4.013 4.350 -0.058 0.000 0.263 115 T C -0.164 174.488 174.700 -0.080 0.000 1.039 115 T CA 3.254 65.341 62.100 -0.023 0.000 1.142 115 T CB 0.201 69.065 68.868 -0.006 0.000 0.868 115 T HN -0.278 7.944 8.240 0.042 0.043 0.435 116 N N 0.017 118.735 118.700 0.030 0.000 2.456 116 N HA 0.045 4.751 4.740 -0.057 0.000 0.288 116 N C -0.663 174.970 175.510 0.205 0.000 1.059 116 N CA -0.474 52.600 53.050 0.041 0.000 0.946 116 N CB 1.574 40.110 38.487 0.081 0.000 1.150 116 N HN -0.731 7.693 8.380 0.073 0.000 0.479 117 H N 3.075 122.144 119.070 -0.001 0.000 2.408 117 H HA 0.023 4.547 4.556 -0.054 0.000 0.271 117 H C 1.312 176.650 175.328 0.017 0.000 0.957 117 H CA 1.629 57.669 56.048 -0.014 0.000 1.170 117 H CB 2.378 32.138 29.762 -0.004 0.000 1.458 117 H HN 0.440 8.753 8.280 0.055 0.000 0.491 118 T N 0.780 115.434 114.554 0.167 0.000 2.684 118 T HA -0.414 4.015 4.350 0.132 0.000 0.267 118 T C 1.966 176.747 174.700 0.134 0.000 1.036 118 T CA 3.524 65.701 62.100 0.128 0.000 1.148 118 T CB -0.740 68.185 68.868 0.095 0.000 0.863 118 T HN -0.036 8.289 8.240 0.142 0.000 0.436 119 Q N 2.332 122.216 119.800 0.140 0.000 2.096 119 Q HA -0.315 4.122 4.340 0.162 0.000 0.204 119 Q C 2.279 178.430 176.000 0.251 0.000 0.982 119 Q CA 3.000 58.911 55.803 0.180 0.000 0.850 119 Q CB -0.834 28.014 28.738 0.184 0.000 0.901 119 Q HN 0.029 8.650 8.270 0.124 -0.277 0.422 120 V N -0.546 119.475 119.914 0.177 0.000 2.287 120 V HA -0.439 3.846 4.120 0.276 0.000 0.248 120 V C 2.207 178.378 176.094 0.130 0.000 1.053 120 V CA 3.809 66.138 62.300 0.049 0.000 1.027 120 V CB -1.004 30.625 31.823 -0.324 0.000 0.646 120 V HN -0.632 7.767 8.190 0.127 -0.133 0.447 121 Q N -0.238 119.633 119.800 0.117 0.000 2.050 121 Q HA -0.407 4.043 4.340 0.185 0.000 0.202 121 Q C 2.672 178.803 176.000 0.217 0.000 0.980 121 Q CA 3.488 59.397 55.803 0.176 0.000 0.840 121 Q CB 0.008 28.850 28.738 0.174 0.000 0.898 121 Q HN -0.428 7.903 8.270 0.101 0.000 0.424 122 S N -0.142 115.674 115.700 0.192 0.000 2.382 122 S HA -0.332 4.233 4.470 0.158 0.000 0.228 122 S C 1.980 176.701 174.600 0.202 0.000 1.027 122 S CA 3.376 61.681 58.200 0.175 0.000 0.991 122 S CB -0.105 63.181 63.200 0.142 0.000 0.823 122 S HN 0.008 8.424 8.310 0.177 0.000 0.469 123 T N 5.121 119.832 114.554 0.262 0.000 2.665 123 T HA -0.312 4.308 4.350 0.180 -0.162 0.268 123 T C 1.723 176.610 174.700 0.312 0.000 1.035 123 T CA 4.462 66.726 62.100 0.273 0.000 1.151 123 T CB -0.396 68.716 68.868 0.407 0.000 0.862 123 T HN -0.112 8.292 8.240 0.292 0.011 0.438 124 L N -1.062 120.405 121.223 0.406 0.000 2.043 124 L HA -0.388 4.410 4.340 0.763 0.000 0.212 124 L C 1.919 179.018 176.870 0.382 0.000 1.075 124 L CA 3.224 58.413 54.840 0.581 0.000 0.752 124 L CB -0.698 41.734 42.059 0.622 0.000 0.891 124 L HN -0.815 7.646 8.230 0.385 0.000 0.432 125 I N -2.224 118.489 120.570 0.238 0.000 2.286 125 I HA -0.570 3.627 4.170 0.045 0.000 0.248 125 I C 1.776 177.910 176.117 0.028 0.000 1.115 125 I CA 3.376 64.733 61.300 0.095 0.000 1.392 125 I CB -0.695 37.363 38.000 0.097 0.000 1.065 125 I HN -0.911 7.362 8.210 0.257 0.091 0.418 126 A N 0.261 123.125 122.820 0.074 0.000 1.883 126 A HA -0.322 4.008 4.320 0.017 0.000 0.217 126 A C 1.998 179.592 177.584 0.017 0.000 1.186 126 A CA 3.201 55.262 52.037 0.040 0.000 0.624 126 A CB -0.650 18.384 19.000 0.058 0.000 0.822 126 A HN -0.524 7.610 8.150 0.124 0.090 0.444 127 L N -2.481 118.780 121.223 0.064 0.000 2.042 127 L HA -0.350 4.049 4.340 0.098 0.000 0.210 127 L C 2.313 179.110 176.870 -0.121 0.000 1.076 127 L CA 2.483 57.365 54.840 0.069 0.000 0.749 127 L CB -1.586 40.644 42.059 0.286 0.000 0.893 127 L HN -0.290 8.021 8.230 0.136 0.000 0.432 128 A N -1.037 121.573 122.820 -0.349 0.000 1.908 128 A HA -0.402 3.484 4.320 -0.723 0.000 0.218 128 A C 2.457 179.896 177.584 -0.241 0.000 1.181 128 A CA 3.414 55.147 52.037 -0.506 0.000 0.627 128 A CB -1.176 17.497 19.000 -0.545 0.000 0.818 128 A HN -0.237 7.726 8.150 -0.298 0.009 0.445 129 S N -2.409 113.207 115.700 -0.141 0.000 2.368 129 S HA -0.329 4.087 4.470 -0.090 0.000 0.225 129 S C 2.227 176.784 174.600 -0.072 0.000 1.030 129 S CA 3.610 61.757 58.200 -0.088 0.000 0.999 129 S CB -0.459 62.706 63.200 -0.057 0.000 0.844 129 S HN -0.392 7.746 8.310 -0.124 0.097 0.459 130 Q N 1.328 121.096 119.800 -0.053 0.000 2.016 130 Q HA -0.213 4.090 4.340 -0.062 0.000 0.200 130 Q C 2.408 178.407 176.000 -0.002 0.000 0.978 130 Q CA 3.060 58.845 55.803 -0.030 0.000 0.833 130 Q CB -0.434 28.317 28.738 0.021 0.000 0.895 130 Q HN -0.743 7.399 8.270 -0.049 0.098 0.427 131 A N -0.866 121.959 122.820 0.008 0.000 1.940 131 A HA -0.264 4.108 4.320 0.087 0.000 0.219 131 A C 1.461 179.029 177.584 -0.028 0.000 1.176 131 A CA 2.619 54.664 52.037 0.013 0.000 0.631 131 A CB -0.579 18.400 19.000 -0.036 0.000 0.814 131 A HN 0.246 8.388 8.150 -0.014 0.000 0.446 132 K N -0.889 119.468 120.400 -0.072 0.000 2.032 132 K HA -0.256 4.027 4.320 -0.062 0.000 0.209 132 K C 2.088 178.665 176.600 -0.037 0.000 1.048 132 K CA 2.552 58.801 56.287 -0.064 0.000 0.927 132 K CB 0.251 32.703 32.500 -0.080 0.000 0.712 132 K HN -0.024 8.152 8.250 -0.101 0.014 0.441 133 T N -3.203 111.328 114.554 -0.037 0.000 2.777 133 T HA -0.185 4.147 4.350 -0.030 0.000 0.266 133 T C 1.278 175.967 174.700 -0.019 0.000 1.040 133 T CA 1.652 63.732 62.100 -0.032 0.000 1.141 133 T CB 0.199 69.040 68.868 -0.045 0.000 0.868 133 T HN -0.618 7.595 8.240 -0.046 0.000 0.444 134 K N 0.000 120.396 120.400 -0.007 0.000 2.780 134 K HA 0.000 4.322 4.320 0.004 0.000 0.191 134 K CA 0.000 56.297 56.287 0.017 0.000 0.838 134 K CB 0.000 32.540 32.500 0.067 0.000 1.064 134 K HN 0.000 8.245 8.250 -0.009 0.000 0.543