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 2kd2_1_A DATA FIRST_RESID 86 DATA SEQUENCE GPLGSENRSK TTSTWVLRLD GEDLRVVLEK DTMDVWCNGQ KMETAGEFVD DATA SEQUENCE DGTETHFSVG NHDCYIKAVS SGKRKEGIIH TLIVDNREIP ELTQ 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 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 86 G C 0.000 174.914 174.900 0.024 0.000 0.946 86 G CA 0.000 45.114 45.100 0.022 0.000 0.502 87 P HA 0.042 4.475 4.420 0.022 0.000 0.271 87 P C 0.090 177.397 177.300 0.012 0.000 1.216 87 P CA -0.846 62.267 63.100 0.022 0.000 0.771 87 P CB 1.382 33.097 31.700 0.025 0.000 0.864 88 L N 3.655 124.883 121.223 0.009 0.000 2.672 88 L HA 0.042 4.385 4.340 0.005 0.000 0.238 88 L C -0.843 176.028 176.870 0.003 0.000 1.392 88 L CA -0.174 54.669 54.840 0.005 0.000 1.238 88 L CB -0.589 41.472 42.059 0.004 0.000 1.548 88 L HN 0.285 8.520 8.230 0.009 0.000 0.423 89 G N -0.731 108.070 108.800 0.003 0.000 2.441 89 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.294 89 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.294 89 G C -2.099 172.801 174.900 0.000 0.000 1.393 89 G CA -0.239 44.862 45.100 0.000 0.000 0.796 89 G HN -0.492 7.720 8.290 0.005 0.081 0.494 90 S N -1.765 113.934 115.700 -0.002 0.000 3.538 90 S HA -0.164 4.303 4.470 -0.004 0.000 0.640 90 S C -0.836 173.762 174.600 -0.003 0.000 2.388 90 S CA 0.512 58.711 58.200 -0.003 0.000 2.560 90 S CB 0.663 63.862 63.200 -0.003 0.000 0.328 90 S HN -0.094 8.214 8.310 -0.002 0.000 1.791 91 E N -0.691 119.506 120.200 -0.005 0.000 2.321 91 E HA -0.032 4.315 4.350 -0.005 0.000 0.256 91 E C -1.211 175.384 176.600 -0.009 0.000 1.101 91 E CA 0.434 56.831 56.400 -0.006 0.000 1.790 91 E CB 0.864 30.561 29.700 -0.005 0.000 3.331 91 E HN 0.142 8.499 8.360 -0.006 0.000 1.027 92 N N 0.460 119.153 118.700 -0.010 0.000 2.635 92 N HA 0.037 4.767 4.740 -0.017 0.000 0.252 92 N C -1.279 174.223 175.510 -0.014 0.000 1.589 92 N CA 0.899 53.940 53.050 -0.014 0.000 0.828 92 N CB 0.485 38.964 38.487 -0.012 0.000 1.403 92 N HN -0.066 8.309 8.380 -0.009 0.000 0.518 93 R N 1.558 122.049 120.500 -0.015 0.000 2.545 93 R HA 0.214 4.545 4.340 -0.015 0.000 0.289 93 R C -1.343 174.945 176.300 -0.019 0.000 1.327 93 R CA 0.390 56.481 56.100 -0.015 0.000 1.040 93 R CB 0.924 31.218 30.300 -0.010 0.000 1.176 93 R HN -0.053 8.208 8.270 -0.015 0.000 0.518 94 S N 3.635 119.319 115.700 -0.026 0.000 2.661 94 S HA 0.257 4.707 4.470 -0.034 0.000 0.245 94 S C 0.739 175.322 174.600 -0.030 0.000 1.117 94 S CA -0.300 57.877 58.200 -0.037 0.000 1.091 94 S CB 0.845 64.008 63.200 -0.062 0.000 0.887 94 S HN 0.469 8.764 8.310 -0.026 0.000 0.491 95 K N 1.341 121.733 120.400 -0.014 0.000 2.155 95 K HA -0.198 4.119 4.320 -0.004 0.000 0.203 95 K C 0.077 176.685 176.600 0.014 0.000 1.052 95 K CA 1.673 57.959 56.287 -0.002 0.000 0.948 95 K CB 0.382 32.883 32.500 0.001 0.000 0.728 95 K HN -0.138 8.036 8.250 -0.013 0.067 0.448 96 T N -6.762 107.798 114.554 0.010 0.000 3.248 96 T HA 0.219 4.599 4.350 0.050 0.000 0.271 96 T C -1.465 173.242 174.700 0.011 0.000 1.005 96 T CA -1.653 60.462 62.100 0.025 0.000 0.902 96 T CB -0.025 68.854 68.868 0.018 0.000 1.102 96 T HN -0.414 7.806 8.240 -0.000 0.020 0.548 97 T N -1.337 113.212 114.554 -0.009 0.000 3.295 97 T HA 0.479 4.964 4.350 -0.046 -0.163 0.331 97 T C -1.212 173.416 174.700 -0.120 0.000 1.142 97 T CA -0.644 61.426 62.100 -0.051 0.000 1.078 97 T CB 2.946 71.785 68.868 -0.048 0.000 1.150 97 T HN -0.742 7.327 8.240 -0.009 0.165 0.465 98 S N 5.740 121.313 115.700 -0.212 0.000 2.593 98 S HA 0.495 4.875 4.470 -0.408 -0.155 0.297 98 S C -0.727 173.397 174.600 -0.793 0.000 1.112 98 S CA -1.218 56.678 58.200 -0.506 0.000 1.043 98 S CB 2.977 65.863 63.200 -0.522 0.000 1.054 98 S HN 0.168 8.376 8.310 -0.170 0.000 0.516 99 T N 4.360 118.272 114.554 -1.070 0.000 2.900 99 T HA 0.793 4.980 4.350 -0.587 -0.189 0.303 99 T C -1.628 172.481 174.700 -0.984 0.000 1.142 99 T CA -0.381 61.245 62.100 -0.790 0.000 1.007 99 T CB 3.425 72.084 68.868 -0.348 0.000 1.156 99 T HN -0.141 7.607 8.240 -1.065 -0.147 0.490 100 W N 0.462 121.755 121.300 -0.012 0.000 3.439 100 W HA 0.333 4.987 4.660 -0.010 0.000 0.323 100 W C -2.356 174.147 176.519 -0.028 0.000 1.174 100 W CA -0.474 56.862 57.345 -0.015 0.000 1.224 100 W CB 4.111 33.565 29.460 -0.009 0.000 1.348 100 W HN 1.124 9.306 8.180 0.004 0.000 0.498 101 V N 4.718 124.732 119.914 0.168 0.000 2.334 101 V HA 0.638 4.962 4.120 0.067 -0.164 0.281 101 V C -0.791 175.346 176.094 0.072 0.000 1.016 101 V CA -0.761 61.588 62.300 0.082 0.000 0.832 101 V CB 0.533 32.376 31.823 0.033 0.000 0.999 101 V HN 0.461 8.755 8.190 0.174 0.000 0.439 102 L N 3.165 124.418 121.223 0.051 0.000 2.409 102 L HA 0.564 4.916 4.340 0.020 0.000 0.262 102 L C -1.745 175.129 176.870 0.006 0.000 0.992 102 L CA -2.008 52.846 54.840 0.023 0.000 0.817 102 L CB 4.086 46.153 42.059 0.014 0.000 1.350 102 L HN 0.623 8.882 8.230 0.049 0.000 0.411 103 R N 2.991 123.488 120.500 -0.005 0.000 2.459 103 R HA -0.055 4.437 4.340 -0.003 -0.154 0.301 103 R C -0.894 175.399 176.300 -0.011 0.000 1.286 103 R CA 0.563 56.658 56.100 -0.007 0.000 1.046 103 R CB -1.077 29.217 30.300 -0.010 0.000 1.071 103 R HN 0.259 8.525 8.270 -0.007 0.000 0.512 104 L N 4.239 125.463 121.223 0.002 0.000 2.354 104 L HA 0.341 4.684 4.340 0.006 0.000 0.264 104 L C -1.170 175.726 176.870 0.043 0.000 1.008 104 L CA -0.900 53.953 54.840 0.020 0.000 0.819 104 L CB 4.288 46.366 42.059 0.033 0.000 1.339 104 L HN 0.150 8.465 8.230 0.004 -0.083 0.420 105 D N 1.434 121.884 120.400 0.083 0.000 3.059 105 D HA -0.348 4.347 4.640 0.093 0.000 0.220 105 D C -0.186 176.139 176.300 0.042 0.000 1.169 105 D CA 1.416 55.458 54.000 0.069 0.000 0.902 105 D CB -0.205 40.622 40.800 0.045 0.000 1.116 105 D HN 0.912 9.359 8.370 0.129 0.000 0.417 106 G N -6.078 102.744 108.800 0.037 0.000 2.176 106 G HA2 -0.420 3.552 3.960 0.020 0.000 0.253 106 G HA3 -0.420 3.553 3.960 0.021 0.000 0.253 106 G C -0.632 174.273 174.900 0.010 0.000 0.979 106 G CA 0.081 45.193 45.100 0.021 0.000 0.641 106 G HN 0.397 8.652 8.290 0.042 0.061 0.530 107 E N -1.742 118.462 120.200 0.007 0.000 2.445 107 E HA 0.232 4.580 4.350 -0.003 0.000 0.273 107 E C -2.545 174.052 176.600 -0.005 0.000 0.961 107 E CA -1.532 54.867 56.400 -0.002 0.000 0.807 107 E CB 3.193 32.888 29.700 -0.008 0.000 1.362 107 E HN -0.310 7.870 8.360 0.013 0.188 0.453 108 D N 0.706 121.099 120.400 -0.012 0.000 2.429 108 D HA -0.138 4.497 4.640 -0.007 0.000 0.253 108 D C -0.612 175.677 176.300 -0.020 0.000 1.294 108 D CA 1.140 55.133 54.000 -0.013 0.000 1.063 108 D CB -0.402 40.388 40.800 -0.016 0.000 1.096 108 D HN 0.147 8.509 8.370 -0.013 0.000 0.516 109 L N 4.126 125.342 121.223 -0.011 0.000 2.410 109 L HA -0.004 4.315 4.340 -0.035 0.000 0.273 109 L C -1.481 175.381 176.870 -0.014 0.000 1.144 109 L CA 0.668 55.499 54.840 -0.016 0.000 0.863 109 L CB 1.296 43.358 42.059 0.004 0.000 1.140 109 L HN 0.095 8.396 8.230 -0.003 -0.073 0.463 110 R N 6.111 126.581 120.500 -0.051 0.000 2.265 110 R HA 0.470 4.954 4.340 -0.003 -0.146 0.328 110 R C -1.270 175.000 176.300 -0.049 0.000 0.969 110 R CA -1.064 55.006 56.100 -0.050 0.000 0.832 110 R CB 1.359 31.597 30.300 -0.105 0.000 1.139 110 R HN 0.293 8.513 8.270 -0.084 0.000 0.457 111 V N 6.722 126.672 119.914 0.061 0.000 2.483 111 V HA 1.022 5.387 4.120 0.030 -0.226 0.295 111 V C -1.511 174.690 176.094 0.179 0.000 1.035 111 V CA -3.316 59.063 62.300 0.131 0.000 0.896 111 V CB 1.471 33.436 31.823 0.235 0.000 0.986 111 V HN 0.967 9.227 8.190 0.115 0.000 0.447 112 V N 4.394 124.404 119.914 0.160 0.000 2.760 112 V HA 0.615 4.871 4.120 -0.072 -0.180 0.309 112 V C -1.958 174.223 176.094 0.145 0.000 1.077 112 V CA -2.201 60.155 62.300 0.094 0.000 0.910 112 V CB 4.231 36.137 31.823 0.140 0.000 1.008 112 V HN 0.550 8.831 8.190 0.153 0.000 0.424 113 L N 7.287 128.534 121.223 0.040 0.000 2.313 113 L HA 0.739 5.334 4.340 0.062 -0.218 0.273 113 L C -1.380 175.454 176.870 -0.059 0.000 1.028 113 L CA -2.155 52.707 54.840 0.037 0.000 0.871 113 L CB 1.379 43.508 42.059 0.116 0.000 1.242 113 L HN 0.959 8.974 8.230 -0.153 0.123 0.434 114 E N 7.470 127.647 120.200 -0.037 0.000 2.344 114 E HA -0.047 4.277 4.350 -0.043 0.000 0.270 114 E C -0.107 176.464 176.600 -0.050 0.000 1.021 114 E CA 0.928 57.298 56.400 -0.049 0.000 0.887 114 E CB 0.997 30.655 29.700 -0.070 0.000 0.997 114 E HN -0.131 8.221 8.360 -0.014 0.000 0.429 115 K N 4.720 125.106 120.400 -0.024 0.000 2.365 115 K HA -0.259 4.068 4.320 0.013 0.000 0.199 115 K C 1.233 177.843 176.600 0.017 0.000 1.045 115 K CA 2.258 58.553 56.287 0.013 0.000 0.962 115 K CB -0.225 32.303 32.500 0.047 0.000 0.759 115 K HN -0.117 8.121 8.250 -0.021 0.000 0.469 116 D N -2.981 117.415 120.400 -0.008 0.000 2.106 116 D HA -0.231 4.409 4.640 -0.001 0.000 0.191 116 D C 0.815 177.119 176.300 0.006 0.000 0.997 116 D CA 2.701 56.695 54.000 -0.009 0.000 0.834 116 D CB 0.192 40.969 40.800 -0.038 0.000 0.956 116 D HN 0.145 8.455 8.370 -0.023 0.046 0.448 117 T N -7.052 107.503 114.554 0.001 0.000 3.275 117 T HA 0.043 4.422 4.350 0.049 0.000 0.298 117 T C -0.193 174.529 174.700 0.037 0.000 0.988 117 T CA -0.897 61.218 62.100 0.026 0.000 0.936 117 T CB 1.049 69.922 68.868 0.009 0.000 1.159 117 T HN -0.480 7.748 8.240 -0.019 0.000 0.519 118 M N 0.246 119.854 119.600 0.013 0.000 2.612 118 M HA -0.559 3.982 4.480 -0.080 -0.109 0.194 118 M C -1.945 174.345 176.300 -0.016 0.000 0.530 118 M CA 1.837 57.126 55.300 -0.019 0.000 0.548 118 M CB -1.630 30.985 32.600 0.026 0.000 2.013 118 M HN -0.259 7.922 8.290 0.005 0.112 0.711 119 D N -2.335 118.055 120.400 -0.017 0.000 2.312 119 D HA 0.038 4.682 4.640 0.006 0.000 0.248 119 D C -1.140 175.143 176.300 -0.027 0.000 1.086 119 D CA 0.616 54.607 54.000 -0.015 0.000 0.948 119 D CB 2.096 42.879 40.800 -0.027 0.000 1.162 119 D HN -0.667 7.654 8.370 -0.025 0.033 0.446 120 V N 0.531 120.407 119.914 -0.062 0.000 2.427 120 V HA 0.419 4.702 4.120 -0.025 -0.178 0.286 120 V C -1.305 174.813 176.094 0.041 0.000 1.034 120 V CA -1.086 61.147 62.300 -0.111 0.000 0.893 120 V CB 1.114 32.614 31.823 -0.539 0.000 0.982 120 V HN 0.285 8.439 8.190 -0.061 0.000 0.452 121 W N 9.045 130.274 121.300 -0.117 0.000 2.471 121 W HA 0.412 5.024 4.660 -0.079 0.000 0.318 121 W C -2.132 174.348 176.519 -0.066 0.000 1.034 121 W CA -1.873 55.425 57.345 -0.079 0.000 1.224 121 W CB 1.875 31.304 29.460 -0.052 0.000 1.335 121 W HN 1.024 9.214 8.180 0.199 0.109 0.452 122 C N 7.926 127.184 119.300 -0.069 0.000 2.535 122 C HA 0.561 5.098 4.460 -0.225 -0.211 0.319 122 C C -0.505 174.340 174.990 -0.243 0.000 1.171 122 C CA -1.983 56.928 59.018 -0.179 0.000 1.394 122 C CB 2.307 30.002 27.740 -0.076 0.000 1.990 122 C HN -0.090 8.200 8.230 0.100 0.000 0.466 123 N N 7.428 125.950 118.700 -0.298 0.000 2.725 123 N HA -0.389 4.202 4.740 -0.248 0.000 0.251 123 N C -0.141 175.207 175.510 -0.271 0.000 1.031 123 N CA 1.235 54.141 53.050 -0.240 0.000 0.720 123 N CB -0.602 37.820 38.487 -0.108 0.000 0.930 123 N HN 0.742 8.943 8.380 -0.298 0.000 0.543 124 G N -3.991 104.452 108.800 -0.595 0.000 2.395 124 G HA2 -0.491 2.984 3.960 -0.809 0.000 0.300 124 G HA3 -0.491 3.381 3.960 -0.147 0.000 0.300 124 G C -1.554 173.478 174.900 0.220 0.000 0.998 124 G CA 0.535 45.436 45.100 -0.333 0.000 1.046 124 G HN 0.354 8.080 8.290 -0.940 0.000 0.513 125 Q N -1.218 118.749 119.800 0.279 0.000 2.334 125 Q HA 0.030 4.573 4.340 0.338 0.000 0.249 125 Q C -1.293 174.951 176.000 0.408 0.000 0.909 125 Q CA -0.916 55.081 55.803 0.325 0.000 0.823 125 Q CB 3.370 32.186 28.738 0.130 0.000 1.353 125 Q HN -0.802 7.432 8.270 -0.060 0.000 0.433 126 K N 8.394 128.975 120.400 0.302 0.000 2.320 126 K HA -0.297 4.134 4.320 0.185 0.000 0.273 126 K C -0.112 176.555 176.600 0.112 0.000 1.146 126 K CA 1.014 57.389 56.287 0.147 0.000 1.144 126 K CB -0.483 32.016 32.500 -0.001 0.000 0.878 126 K HN 0.450 8.842 8.250 0.237 0.000 0.458 127 M N 4.413 124.073 119.600 0.099 0.000 2.184 127 M HA -0.092 4.430 4.480 0.070 0.000 0.296 127 M C -0.551 175.785 176.300 0.060 0.000 1.165 127 M CA 0.802 56.129 55.300 0.045 0.000 1.175 127 M CB 0.503 33.051 32.600 -0.085 0.000 1.392 127 M HN 0.126 8.498 8.290 0.138 0.000 0.457 128 E N 1.495 121.760 120.200 0.107 0.000 2.141 128 E HA 0.279 4.689 4.350 0.100 0.000 0.259 128 E C -0.689 176.035 176.600 0.207 0.000 0.883 128 E CA -1.283 55.193 56.400 0.128 0.000 0.744 128 E CB 1.304 31.070 29.700 0.110 0.000 1.150 128 E HN 0.359 8.798 8.360 0.131 0.000 0.420 129 T N 1.648 116.324 114.554 0.203 0.000 2.880 129 T HA 0.214 4.867 4.350 0.382 -0.073 0.279 129 T C -0.241 174.577 174.700 0.196 0.000 0.990 129 T CA -1.893 60.370 62.100 0.271 0.000 0.938 129 T CB 1.703 70.731 68.868 0.265 0.000 1.206 129 T HN 0.126 8.453 8.240 0.146 0.000 0.573 130 A N 0.253 123.193 122.820 0.201 0.000 1.973 130 A HA 0.070 4.483 4.320 0.155 0.000 0.210 130 A C 0.553 178.236 177.584 0.164 0.000 1.200 130 A CA 0.519 52.669 52.037 0.189 0.000 0.707 130 A CB 0.317 19.492 19.000 0.293 0.000 0.862 130 A HN 0.236 8.599 8.150 0.206 -0.090 0.461 131 G N -0.906 107.978 108.800 0.139 0.000 2.272 131 G HA2 -0.352 3.653 3.960 0.074 0.000 0.280 131 G HA3 -0.352 3.729 3.960 0.201 0.000 0.280 131 G C -0.572 174.449 174.900 0.203 0.000 1.067 131 G CA 0.288 45.479 45.100 0.151 0.000 0.902 131 G HN 0.020 8.379 8.290 0.115 0.000 0.500 132 E N -0.297 119.976 120.200 0.122 0.000 2.152 132 E HA 0.058 4.543 4.350 0.225 0.000 0.285 132 E C -1.609 175.029 176.600 0.063 0.000 1.043 132 E CA -0.512 55.981 56.400 0.155 0.000 0.839 132 E CB 0.985 30.783 29.700 0.164 0.000 1.069 132 E HN -0.603 7.811 8.360 0.089 0.000 0.399 133 F N 5.340 125.322 119.950 0.055 0.000 2.371 133 F HA 0.145 4.701 4.527 0.049 0.000 0.363 133 F C 0.556 176.380 175.800 0.039 0.000 1.122 133 F CA -0.181 57.847 58.000 0.046 0.000 1.129 133 F CB 0.552 39.576 39.000 0.040 0.000 1.173 133 F HN 0.166 8.749 8.300 0.471 0.000 0.489 134 V N 2.543 122.529 119.914 0.121 0.000 3.513 134 V HA 0.167 4.344 4.120 0.095 0.000 0.297 134 V C 0.076 176.228 176.094 0.097 0.000 1.058 134 V CA -1.775 60.579 62.300 0.090 0.000 1.003 134 V CB 0.955 32.803 31.823 0.042 0.000 1.236 134 V HN -0.240 7.969 8.190 0.032 0.000 0.436 135 D N -1.284 119.155 120.400 0.066 0.000 2.182 135 D HA -0.158 4.522 4.640 0.066 0.000 0.201 135 D C -0.486 175.848 176.300 0.058 0.000 0.986 135 D CA 2.461 56.496 54.000 0.058 0.000 0.847 135 D CB 0.170 40.994 40.800 0.039 0.000 0.942 135 D HN 0.234 8.636 8.370 0.053 0.000 0.467 136 D N -2.698 117.730 120.400 0.047 0.000 2.365 136 D HA 0.044 4.715 4.640 0.052 0.000 0.235 136 D C -0.734 175.578 176.300 0.021 0.000 1.368 136 D CA -0.507 53.516 54.000 0.038 0.000 1.001 136 D CB 0.512 41.328 40.800 0.027 0.000 1.364 136 D HN -0.579 7.795 8.370 0.041 0.020 0.577 137 G N 2.343 111.154 108.800 0.017 0.000 2.462 137 G HA2 -0.222 3.724 3.960 -0.022 0.000 0.685 137 G HA3 -0.222 3.725 3.960 -0.022 0.000 0.685 137 G C -2.409 172.433 174.900 -0.097 0.000 1.295 137 G CA -0.469 44.616 45.100 -0.025 0.000 0.941 137 G HN 0.157 8.474 8.290 0.045 0.000 0.554 138 T N 1.153 115.620 114.554 -0.144 0.000 2.921 138 T HA 0.469 4.746 4.350 -0.339 -0.130 0.297 138 T C -1.378 173.215 174.700 -0.178 0.000 1.013 138 T CA -0.757 61.175 62.100 -0.281 0.000 0.990 138 T CB 3.063 71.651 68.868 -0.467 0.000 1.023 138 T HN -0.367 7.822 8.240 -0.084 0.000 0.447 139 E N 6.234 126.315 120.200 -0.199 0.000 2.070 139 E HA 0.474 4.686 4.350 -0.231 0.000 0.261 139 E C -0.533 175.776 176.600 -0.486 0.000 0.926 139 E CA -1.304 54.917 56.400 -0.297 0.000 0.760 139 E CB 0.719 30.284 29.700 -0.225 0.000 1.133 139 E HN -0.021 8.225 8.360 -0.190 0.000 0.420 140 T N 4.977 119.347 114.554 -0.306 0.000 2.727 140 T HA -0.025 4.276 4.350 -0.081 0.000 0.295 140 T C -0.748 173.779 174.700 -0.288 0.000 0.915 140 T CA 0.168 62.185 62.100 -0.138 0.000 1.066 140 T CB 0.211 69.164 68.868 0.141 0.000 0.891 140 T HN 0.009 8.142 8.240 -0.179 0.000 0.516 141 H N 7.405 126.485 119.070 0.016 0.000 2.641 141 H HA 0.277 4.677 4.556 -0.261 0.000 0.295 141 H C -1.012 174.313 175.328 -0.005 0.000 1.070 141 H CA -1.009 54.974 56.048 -0.109 0.000 1.257 141 H CB 0.349 30.055 29.762 -0.093 0.000 1.393 141 H HN 0.295 8.642 8.280 0.006 -0.063 0.464 142 F N 2.441 122.482 119.950 0.151 0.000 2.529 142 F HA 0.727 5.497 4.527 0.104 -0.181 0.320 142 F C -1.743 174.120 175.800 0.104 0.000 1.118 142 F CA -2.554 55.511 58.000 0.107 0.000 0.915 142 F CB 2.174 41.220 39.000 0.077 0.000 1.161 142 F HN -0.679 7.053 8.300 -0.947 0.000 0.445 143 S N 1.389 117.237 115.700 0.246 0.000 2.565 143 S HA 0.094 4.638 4.470 0.124 0.000 0.274 143 S C -0.258 174.471 174.600 0.216 0.000 1.309 143 S CA -0.481 57.821 58.200 0.170 0.000 1.043 143 S CB 1.055 64.318 63.200 0.105 0.000 0.939 143 S HN 0.138 8.592 8.310 0.239 0.000 0.504 144 V N 4.343 124.365 119.914 0.180 0.000 2.385 144 V HA 0.194 4.407 4.120 0.154 0.000 0.277 144 V C 0.352 176.494 176.094 0.080 0.000 1.012 144 V CA -1.042 61.359 62.300 0.169 0.000 0.832 144 V CB 0.133 32.098 31.823 0.238 0.000 1.028 144 V HN -0.292 7.987 8.190 0.150 0.000 0.436 145 G N 9.508 118.325 108.800 0.027 0.000 2.665 145 G HA2 -0.501 3.439 3.960 -0.033 0.000 0.326 145 G HA3 -0.501 3.408 3.960 -0.085 0.000 0.326 145 G C -0.388 174.433 174.900 -0.131 0.000 1.231 145 G CA 1.744 46.810 45.100 -0.056 0.000 0.992 145 G HN 0.428 8.748 8.290 0.050 0.000 0.549 146 N N 2.744 121.241 118.700 -0.338 0.000 2.320 146 N HA 0.047 4.684 4.740 -0.172 0.000 0.237 146 N C -1.538 173.717 175.510 -0.425 0.000 1.129 146 N CA -0.233 52.605 53.050 -0.352 0.000 0.854 146 N CB -0.296 37.988 38.487 -0.338 0.000 1.083 146 N HN 0.052 8.153 8.380 -0.465 0.000 0.504 147 H N 0.276 119.365 119.070 0.031 0.000 2.907 147 H HA 0.355 4.924 4.556 0.022 0.000 0.361 147 H C -2.066 173.283 175.328 0.035 0.000 1.194 147 H CA -0.599 55.467 56.048 0.029 0.000 1.152 147 H CB 3.818 33.597 29.762 0.030 0.000 1.867 147 H HN -0.104 7.890 8.280 -0.131 0.207 0.561 148 D N 1.290 121.792 120.400 0.170 0.000 2.432 148 D HA 0.407 5.097 4.640 0.083 0.000 0.265 148 D C -0.970 175.380 176.300 0.083 0.000 1.160 148 D CA -0.154 53.906 54.000 0.099 0.000 0.911 148 D CB 0.088 40.932 40.800 0.073 0.000 1.052 148 D HN 0.302 8.782 8.370 0.184 0.000 0.508 149 C N 1.728 121.032 119.300 0.006 0.000 2.328 149 C HA 0.630 5.095 4.460 -0.153 -0.096 0.378 149 C C -1.327 173.326 174.990 -0.562 0.000 1.249 149 C CA -1.419 57.499 59.018 -0.168 0.000 2.204 149 C CB 3.212 30.966 27.740 0.022 0.000 2.218 149 C HN 0.201 8.459 8.230 0.046 0.000 0.564 150 Y N -6.305 113.485 120.300 -0.850 0.000 2.598 150 Y HA 0.303 3.562 4.550 -2.263 -0.067 0.333 150 Y C -2.681 172.959 175.900 -0.433 0.000 1.196 150 Y CA -0.964 56.493 58.100 -1.072 0.000 1.145 150 Y CB 1.146 39.259 38.460 -0.578 0.000 1.349 150 Y HN 0.666 8.483 8.280 -0.771 0.000 0.469 151 I N 2.223 122.769 120.570 -0.041 0.000 2.297 151 I HA 0.075 4.196 4.170 -0.262 -0.109 0.291 151 I C -1.329 174.794 176.117 0.010 0.000 1.033 151 I CA -0.610 60.671 61.300 -0.032 0.000 1.253 151 I CB 1.137 39.198 38.000 0.103 0.000 1.396 151 I HN 0.243 8.490 8.210 0.061 0.000 0.476 152 K N 8.898 129.284 120.400 -0.022 0.000 2.262 152 K HA 0.103 4.465 4.320 0.070 0.000 0.288 152 K C -1.804 174.829 176.600 0.054 0.000 1.090 152 K CA -0.247 56.071 56.287 0.050 0.000 0.918 152 K CB 0.164 32.702 32.500 0.064 0.000 1.139 152 K HN 0.608 8.682 8.250 -0.159 0.081 0.462 153 A N 7.103 129.960 122.820 0.061 0.000 2.303 153 A HA 0.667 5.207 4.320 0.093 -0.164 0.317 153 A C -1.302 176.280 177.584 -0.002 0.000 1.149 153 A CA -1.683 50.400 52.037 0.076 0.000 0.822 153 A CB 1.978 21.080 19.000 0.169 0.000 1.131 153 A HN -0.001 8.165 8.150 0.028 0.000 0.493 154 V N 2.381 122.269 119.914 -0.043 0.000 2.612 154 V HA 0.227 4.333 4.120 -0.023 0.000 0.301 154 V C -1.086 174.976 176.094 -0.053 0.000 1.059 154 V CA -0.630 61.648 62.300 -0.036 0.000 0.886 154 V CB 4.023 35.834 31.823 -0.020 0.000 1.007 154 V HN 0.321 8.454 8.190 -0.095 0.000 0.426 155 S N 6.443 122.126 115.700 -0.028 0.000 2.562 155 S HA 0.156 4.604 4.470 -0.037 0.000 0.275 155 S C -0.536 174.059 174.600 -0.009 0.000 1.281 155 S CA -0.240 57.949 58.200 -0.017 0.000 1.045 155 S CB 0.686 63.894 63.200 0.012 0.000 0.962 155 S HN 0.227 8.528 8.310 -0.015 0.000 0.503 156 S N 2.829 118.523 115.700 -0.010 0.000 2.548 156 S HA 0.345 4.815 4.470 -0.000 0.000 0.286 156 S C -1.162 173.439 174.600 0.002 0.000 1.098 156 S CA -0.403 57.795 58.200 -0.004 0.000 0.930 156 S CB 2.505 65.699 63.200 -0.009 0.000 1.070 156 S HN 0.544 8.748 8.310 -0.015 0.097 0.480 157 G N 3.201 112.004 108.800 0.005 0.000 2.396 157 G HA2 -0.271 3.693 3.960 0.006 0.000 0.254 157 G HA3 -0.271 3.694 3.960 0.008 0.000 0.254 157 G C 0.209 175.116 174.900 0.011 0.000 1.248 157 G CA -0.155 44.950 45.100 0.008 0.000 1.033 157 G HN 0.109 8.402 8.290 0.005 0.000 0.502 158 K N 0.830 121.237 120.400 0.012 0.000 2.063 158 K HA -0.219 4.108 4.320 0.012 0.000 0.208 158 K C 0.490 177.100 176.600 0.017 0.000 1.048 158 K CA 2.401 58.695 56.287 0.013 0.000 0.928 158 K CB 0.115 32.623 32.500 0.012 0.000 0.713 158 K HN 0.360 8.617 8.250 0.011 0.000 0.442 159 R N -6.211 114.302 120.500 0.021 0.000 4.515 159 R HA 0.059 4.417 4.340 0.029 0.000 0.095 159 R C -1.409 174.911 176.300 0.035 0.000 0.665 159 R CA 0.659 56.776 56.100 0.029 0.000 1.345 159 R CB 1.644 31.962 30.300 0.029 0.000 1.556 159 R HN 0.047 8.329 8.270 0.019 0.000 0.411 160 K N -0.802 119.618 120.400 0.034 0.000 3.012 160 K HA 0.199 4.543 4.320 0.040 0.000 0.207 160 K C -0.224 176.393 176.600 0.029 0.000 1.130 160 K CA -0.465 55.846 56.287 0.039 0.000 1.021 160 K CB 0.500 33.033 32.500 0.055 0.000 0.736 160 K HN -0.222 8.045 8.250 0.029 0.000 0.448 161 E N 0.392 120.604 120.200 0.019 0.000 2.007 161 E HA -0.154 4.205 4.350 0.016 0.000 0.194 161 E C 0.999 177.605 176.600 0.010 0.000 0.999 161 E CA 1.540 57.948 56.400 0.014 0.000 0.811 161 E CB 0.691 30.398 29.700 0.010 0.000 0.762 161 E HN -0.080 8.291 8.360 0.018 0.000 0.450 162 G N -1.908 106.893 108.800 0.002 0.000 2.723 162 G HA2 0.371 4.329 3.960 -0.004 0.000 0.295 162 G HA3 0.371 4.325 3.960 -0.010 0.000 0.295 162 G C -2.641 172.241 174.900 -0.030 0.000 1.464 162 G CA -0.437 44.658 45.100 -0.009 0.000 1.012 162 G HN -0.021 8.270 8.290 0.002 0.000 0.522 163 I N 4.568 125.104 120.570 -0.057 0.000 2.493 163 I HA 0.415 4.664 4.170 -0.107 -0.142 0.298 163 I C -0.626 175.335 176.117 -0.259 0.000 0.998 163 I CA -0.865 60.352 61.300 -0.138 0.000 1.137 163 I CB 2.862 40.783 38.000 -0.131 0.000 1.310 163 I HN 0.221 8.408 8.210 -0.038 0.000 0.445 164 I N 5.240 125.630 120.570 -0.300 0.000 2.466 164 I HA 0.327 4.341 4.170 -0.261 0.000 0.289 164 I C -1.835 174.113 176.117 -0.282 0.000 1.026 164 I CA -0.906 60.238 61.300 -0.259 0.000 1.078 164 I CB 3.486 41.442 38.000 -0.073 0.000 1.249 164 I HN 0.685 8.756 8.210 -0.232 0.000 0.429 165 H N 7.775 126.953 119.070 0.181 0.000 2.457 165 H HA 0.449 5.212 4.556 0.135 -0.126 0.335 165 H C -0.475 175.044 175.328 0.319 0.000 1.115 165 H CA -1.353 54.840 56.048 0.243 0.000 1.219 165 H CB 1.966 31.951 29.762 0.372 0.000 1.471 165 H HN 0.725 8.990 8.280 -0.025 0.000 0.491 166 T N 3.193 117.856 114.554 0.182 0.000 2.892 166 T HA 0.239 4.684 4.350 0.158 0.000 0.311 166 T C -0.981 173.487 174.700 -0.387 0.000 1.033 166 T CA -0.735 61.361 62.100 -0.006 0.000 0.991 166 T CB 0.821 69.690 68.868 0.003 0.000 0.981 166 T HN 0.724 8.912 8.240 0.123 0.126 0.457 167 L N 7.823 128.445 121.223 -1.002 0.000 2.453 167 L HA -0.054 3.796 4.340 -0.816 0.000 0.272 167 L C -2.100 174.384 176.870 -0.643 0.000 1.182 167 L CA 0.850 55.051 54.840 -1.065 0.000 0.858 167 L CB 1.006 42.055 42.059 -1.683 0.000 1.120 167 L HN 0.639 8.032 8.230 -1.394 0.000 0.474 168 I N 3.687 123.863 120.570 -0.657 0.000 2.534 168 I HA 0.526 4.625 4.170 -0.450 -0.199 0.288 168 I C -1.766 173.978 176.117 -0.623 0.000 1.077 168 I CA -1.275 59.621 61.300 -0.674 0.000 1.051 168 I CB 3.503 40.930 38.000 -0.954 0.000 1.234 168 I HN 0.474 8.277 8.210 -0.680 0.000 0.425 169 V N 6.510 126.214 119.914 -0.349 0.000 2.443 169 V HA 0.169 4.158 4.120 -0.218 0.000 0.293 169 V C -0.647 175.360 176.094 -0.145 0.000 1.021 169 V CA -1.923 60.248 62.300 -0.216 0.000 0.848 169 V CB 1.132 32.867 31.823 -0.148 0.000 0.998 169 V HN 0.240 8.257 8.190 -0.289 0.000 0.424 170 D N 8.543 128.898 120.400 -0.075 0.000 2.716 170 D HA -0.428 4.227 4.640 0.025 0.000 0.239 170 D C -1.057 175.237 176.300 -0.010 0.000 1.125 170 D CA 1.488 55.474 54.000 -0.023 0.000 0.681 170 D CB -0.865 39.899 40.800 -0.060 0.000 1.070 170 D HN 0.513 8.852 8.370 -0.051 0.000 0.432 171 N N -5.261 113.455 118.700 0.028 0.000 2.740 171 N HA -0.417 4.391 4.740 0.113 0.000 0.248 171 N C -1.657 173.840 175.510 -0.022 0.000 1.062 171 N CA 1.859 54.936 53.050 0.044 0.000 0.704 171 N CB -0.489 38.029 38.487 0.052 0.000 0.968 171 N HN 0.372 8.793 8.380 0.067 0.000 0.547 172 R N -2.679 117.769 120.500 -0.087 0.000 2.514 172 R HA 0.249 4.555 4.340 -0.058 0.000 0.296 172 R C -1.596 174.624 176.300 -0.133 0.000 1.012 172 R CA -1.270 54.777 56.100 -0.088 0.000 0.897 172 R CB 2.986 33.239 30.300 -0.079 0.000 1.184 172 R HN -0.446 7.739 8.270 -0.141 0.000 0.440 173 E N 4.665 124.806 120.200 -0.098 0.000 2.415 173 E HA -0.194 4.060 4.350 -0.159 0.000 0.262 173 E C -0.765 175.775 176.600 -0.100 0.000 1.038 173 E CA 1.123 57.458 56.400 -0.108 0.000 0.921 173 E CB 0.704 30.372 29.700 -0.053 0.000 0.950 173 E HN 0.253 8.574 8.360 -0.065 0.000 0.438 174 I N 4.982 125.476 120.570 -0.126 0.000 2.465 174 I HA 0.354 4.505 4.170 -0.031 0.000 0.291 174 I C -2.250 173.916 176.117 0.082 0.000 1.014 174 I CA -3.598 57.662 61.300 -0.067 0.000 1.093 174 I CB 2.059 39.952 38.000 -0.179 0.000 1.267 174 I HN -0.251 7.854 8.210 -0.176 0.000 0.431 175 P HA 0.093 4.607 4.420 0.157 0.000 0.271 175 P C -1.521 175.977 177.300 0.330 0.000 1.220 175 P CA -0.542 62.668 63.100 0.183 0.000 0.768 175 P CB 0.597 32.358 31.700 0.100 0.000 0.848 176 E N 2.675 123.042 120.200 0.277 0.000 2.283 176 E HA 0.020 4.524 4.350 -0.025 -0.169 0.271 176 E C 0.165 176.739 176.600 -0.044 0.000 1.031 176 E CA -1.900 54.544 56.400 0.073 0.000 0.868 176 E CB 1.758 31.486 29.700 0.047 0.000 1.094 176 E HN 0.035 8.527 8.360 0.220 0.000 0.401 177 L N 4.549 125.673 121.223 -0.165 0.000 2.081 177 L HA -0.181 4.121 4.340 -0.064 0.000 0.212 177 L C 0.473 177.299 176.870 -0.073 0.000 1.080 177 L CA 1.915 56.689 54.840 -0.109 0.000 0.754 177 L CB -0.248 41.722 42.059 -0.148 0.000 0.893 177 L HN 0.096 8.128 8.230 -0.329 0.000 0.433 178 T N -2.011 112.493 114.554 -0.083 0.000 2.778 178 T HA -0.303 4.018 4.350 -0.048 0.000 0.282 178 T C -0.589 174.100 174.700 -0.019 0.000 0.983 178 T CA 1.033 63.105 62.100 -0.046 0.000 1.193 178 T CB 0.597 69.442 68.868 -0.038 0.000 0.938 178 T HN -0.363 7.783 8.240 -0.129 0.016 0.523 179 Q N 0.000 119.790 119.800 -0.016 0.000 2.315 179 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 179 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 179 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 179 Q HN 0.000 8.257 8.270 -0.021 0.000 0.481