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 1dvd_1_A DATA FIRST_RESID 6 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYXXGKL EAVQYKTQVV DATA SEQUENCE AGTNYYIKVR AGDXXXXXXX XXXXXXXXXX XXXXXXNKYM HLKVFKLPGN DATA SEQUENCE EDLVLTGYQD KNKDDELTGF 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 6 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 6 M C 0.000 176.294 176.300 -0.010 0.000 1.140 6 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 6 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 7 I N -0.487 120.074 120.570 -0.016 0.000 2.769 7 I HA 0.300 4.458 4.170 -0.020 0.000 0.272 7 I C -2.596 173.503 176.117 -0.030 0.000 1.408 7 I CA -1.451 59.837 61.300 -0.021 0.000 0.925 7 I CB -0.115 37.874 38.000 -0.018 0.000 1.407 7 I HN -0.312 7.888 8.210 -0.017 0.000 0.550 8 P HA 0.153 4.547 4.420 -0.042 0.000 0.277 8 P C -0.169 177.095 177.300 -0.060 0.000 1.354 8 P CA -0.664 62.408 63.100 -0.046 0.000 0.891 8 P CB -0.420 31.251 31.700 -0.049 0.000 1.058 9 G N 1.767 110.532 108.800 -0.058 0.000 2.511 9 G HA2 0.136 4.047 3.960 -0.082 0.000 0.316 9 G HA3 0.136 4.059 3.960 -0.061 0.000 0.316 9 G C -1.040 173.812 174.900 -0.079 0.000 1.210 9 G CA -0.906 44.152 45.100 -0.070 0.000 0.969 9 G HN -0.378 7.883 8.290 -0.049 0.000 0.492 10 G N -0.677 108.068 108.800 -0.091 0.000 2.879 10 G HA2 -0.202 3.703 3.960 -0.090 0.000 0.686 10 G HA3 -0.202 3.708 3.960 -0.083 0.000 0.686 10 G C -0.099 174.714 174.900 -0.145 0.000 1.115 10 G CA -0.912 44.129 45.100 -0.099 0.000 0.770 10 G HN -0.141 8.179 8.290 -0.092 -0.086 0.601 11 L N 3.044 124.152 121.223 -0.192 0.000 2.841 11 L HA -0.265 3.852 4.340 -0.373 0.000 0.282 11 L C 0.210 176.951 176.870 -0.216 0.000 1.130 11 L CA 1.285 55.952 54.840 -0.287 0.000 0.996 11 L CB -0.710 41.149 42.059 -0.333 0.000 1.364 11 L HN 0.321 8.450 8.230 -0.169 0.000 0.466 12 S N 5.475 121.045 115.700 -0.216 0.000 2.745 12 S HA 0.205 4.590 4.470 -0.140 0.000 0.292 12 S C -0.469 174.022 174.600 -0.182 0.000 1.127 12 S CA -0.660 57.439 58.200 -0.170 0.000 1.007 12 S CB 1.833 64.943 63.200 -0.150 0.000 1.165 12 S HN -0.123 8.038 8.310 -0.247 0.000 0.544 13 E N -0.100 120.011 120.200 -0.147 0.000 2.570 13 E HA -0.246 4.029 4.350 -0.125 0.000 0.263 13 E C -0.971 175.521 176.600 -0.180 0.000 1.390 13 E CA 1.127 57.445 56.400 -0.137 0.000 1.115 13 E CB 0.554 30.192 29.700 -0.103 0.000 0.970 13 E HN 0.224 8.508 8.360 -0.125 0.000 0.545 14 A N -0.365 122.364 122.820 -0.151 0.000 2.279 14 A HA 0.098 4.267 4.320 -0.252 0.000 0.306 14 A C -0.543 176.918 177.584 -0.205 0.000 1.300 14 A CA -0.871 51.057 52.037 -0.181 0.000 0.925 14 A CB 0.136 19.088 19.000 -0.079 0.000 1.152 14 A HN 0.282 8.366 8.150 -0.111 0.000 0.544 15 K N 5.938 126.084 120.400 -0.424 0.000 2.298 15 K HA 0.225 4.478 4.320 -0.113 0.000 0.280 15 K C -2.077 174.535 176.600 0.020 0.000 1.032 15 K CA -2.788 53.335 56.287 -0.274 0.000 0.958 15 K CB 0.176 32.411 32.500 -0.441 0.000 0.978 15 K HN -0.260 7.576 8.250 -0.690 0.000 0.472 16 P HA -0.068 4.580 4.420 0.193 -0.113 0.267 16 P C -0.726 176.800 177.300 0.377 0.000 1.205 16 P CA -0.622 62.614 63.100 0.226 0.000 0.765 16 P CB 0.705 32.483 31.700 0.130 0.000 0.828 17 A N 2.414 125.437 122.820 0.339 0.000 2.599 17 A HA -0.278 4.044 4.320 0.003 0.000 0.240 17 A C -0.562 177.032 177.584 0.016 0.000 1.109 17 A CA 1.464 53.582 52.037 0.135 0.000 0.798 17 A CB 0.313 19.368 19.000 0.092 0.000 1.050 17 A HN -0.083 8.192 8.150 0.299 0.054 0.518 18 T N -5.615 108.864 114.554 -0.125 0.000 2.618 18 T HA 0.277 4.614 4.350 -0.021 0.000 0.293 18 T C -1.509 173.137 174.700 -0.089 0.000 1.093 18 T CA -1.018 61.034 62.100 -0.080 0.000 1.061 18 T CB -0.192 68.619 68.868 -0.094 0.000 1.498 18 T HN -0.514 7.587 8.240 -0.231 0.000 0.494 19 P HA 0.114 4.504 4.420 -0.050 0.000 0.225 19 P C 0.609 177.857 177.300 -0.087 0.000 1.156 19 P CA 2.316 65.380 63.100 -0.059 0.000 0.787 19 P CB 0.345 32.023 31.700 -0.037 0.000 0.802 20 E N -1.938 118.192 120.200 -0.117 0.000 2.122 20 E HA -0.108 4.176 4.350 -0.110 0.000 0.190 20 E C 1.989 178.468 176.600 -0.202 0.000 0.977 20 E CA 2.317 58.635 56.400 -0.137 0.000 0.820 20 E CB -0.084 29.549 29.700 -0.112 0.000 0.770 20 E HN 0.031 8.282 8.360 -0.120 0.037 0.462 21 I N -0.337 120.060 120.570 -0.289 0.000 2.142 21 I HA -0.399 3.591 4.170 -0.299 0.000 0.240 21 I C 2.069 178.095 176.117 -0.151 0.000 1.078 21 I CA 2.093 63.209 61.300 -0.308 0.000 1.343 21 I CB -1.072 36.644 38.000 -0.473 0.000 1.046 21 I HN -0.885 7.136 8.210 -0.315 0.000 0.405 22 Q N -0.269 119.464 119.800 -0.111 0.000 2.368 22 Q HA -0.349 3.969 4.340 -0.037 0.000 0.210 22 Q C 2.403 178.359 176.000 -0.075 0.000 0.982 22 Q CA 2.797 58.563 55.803 -0.061 0.000 0.884 22 Q CB -0.559 28.154 28.738 -0.040 0.000 0.933 22 Q HN -0.175 8.019 8.270 -0.127 0.000 0.460 23 E N -0.227 119.912 120.200 -0.101 0.000 2.076 23 E HA -0.244 4.061 4.350 -0.076 0.000 0.190 23 E C 2.303 178.828 176.600 -0.124 0.000 0.979 23 E CA 2.729 59.069 56.400 -0.100 0.000 0.807 23 E CB -0.229 29.410 29.700 -0.103 0.000 0.761 23 E HN -0.645 7.528 8.360 -0.121 0.114 0.454 24 I N 0.377 120.840 120.570 -0.178 0.000 2.127 24 I HA -0.490 3.534 4.170 -0.244 0.000 0.241 24 I C 2.344 178.383 176.117 -0.131 0.000 1.075 24 I CA 4.304 65.471 61.300 -0.221 0.000 1.334 24 I CB 0.055 37.855 38.000 -0.332 0.000 1.040 24 I HN -0.076 7.940 8.210 -0.193 0.078 0.405 25 V N -0.567 119.293 119.914 -0.090 0.000 2.427 25 V HA -0.493 3.592 4.120 -0.059 0.000 0.248 25 V C 0.667 176.722 176.094 -0.065 0.000 1.051 25 V CA 3.368 65.633 62.300 -0.060 0.000 1.048 25 V CB -0.078 31.730 31.823 -0.026 0.000 0.666 25 V HN -0.436 7.699 8.190 -0.091 0.000 0.456 26 D N -1.929 118.434 120.400 -0.061 0.000 2.348 26 D HA -0.223 4.392 4.640 -0.042 0.000 0.216 26 D C 1.353 177.621 176.300 -0.053 0.000 0.970 26 D CA 2.342 56.312 54.000 -0.050 0.000 0.889 26 D CB 0.234 41.007 40.800 -0.045 0.000 0.912 26 D HN -0.101 8.035 8.370 -0.067 0.194 0.524 27 K N -3.607 116.752 120.400 -0.068 0.000 2.354 27 K HA 0.089 4.379 4.320 -0.051 0.000 0.194 27 K C 0.303 176.868 176.600 -0.059 0.000 1.045 27 K CA 1.226 57.476 56.287 -0.063 0.000 1.026 27 K CB 0.812 33.264 32.500 -0.080 0.000 0.866 27 K HN -0.167 7.897 8.250 -0.080 0.138 0.530 28 V N -7.239 112.634 119.914 -0.069 0.000 3.477 28 V HA 0.300 4.385 4.120 -0.058 0.000 0.297 28 V C 0.298 176.334 176.094 -0.097 0.000 1.433 28 V CA -0.382 61.875 62.300 -0.073 0.000 1.052 28 V CB 0.759 32.539 31.823 -0.070 0.000 0.895 28 V HN -0.780 7.224 8.190 -0.075 0.140 0.438 29 K N 1.283 121.632 120.400 -0.084 0.000 2.103 29 K HA -0.116 4.110 4.320 -0.156 0.000 0.207 29 K C -0.329 176.252 176.600 -0.031 0.000 1.048 29 K CA 4.076 60.314 56.287 -0.081 0.000 0.930 29 K CB -2.733 29.744 32.500 -0.039 0.000 0.716 29 K HN 0.293 8.502 8.250 -0.069 0.000 0.444 30 P HA 0.034 4.630 4.420 0.020 -0.164 0.219 30 P C 0.978 178.270 177.300 -0.014 0.000 1.154 30 P CA 2.110 65.209 63.100 -0.002 0.000 0.826 30 P CB -0.462 31.233 31.700 -0.008 0.000 0.795 31 Q N -2.592 117.185 119.800 -0.037 0.000 2.364 31 Q HA -0.216 4.111 4.340 -0.022 0.000 0.207 31 Q C 1.888 177.839 176.000 -0.082 0.000 0.970 31 Q CA 2.605 58.383 55.803 -0.042 0.000 0.888 31 Q CB -0.748 27.966 28.738 -0.040 0.000 0.951 31 Q HN 0.302 8.461 8.270 -0.044 0.084 0.469 32 L N -2.551 118.597 121.223 -0.126 0.000 2.249 32 L HA -0.138 3.946 4.340 -0.428 0.000 0.207 32 L C 1.279 178.188 176.870 0.066 0.000 1.090 32 L CA 1.895 56.583 54.840 -0.253 0.000 0.802 32 L CB 0.252 41.995 42.059 -0.527 0.000 0.947 32 L HN -0.171 7.887 8.230 -0.098 0.114 0.453 33 E N 0.174 120.460 120.200 0.144 0.000 2.023 33 E HA -0.368 4.273 4.350 0.172 -0.188 0.196 33 E C 2.616 179.247 176.600 0.051 0.000 1.003 33 E CA 3.445 59.925 56.400 0.133 0.000 0.809 33 E CB 0.032 29.770 29.700 0.064 0.000 0.755 33 E HN -0.717 7.592 8.360 0.082 0.100 0.449 34 E N -4.714 115.502 120.200 0.027 0.000 2.474 34 E HA -0.066 4.293 4.350 0.015 0.000 0.194 34 E C 0.618 177.235 176.600 0.028 0.000 1.041 34 E CA 1.179 57.590 56.400 0.019 0.000 0.874 34 E CB 0.192 29.899 29.700 0.011 0.000 0.914 34 E HN -0.783 7.590 8.360 0.021 0.000 0.498 35 K N -1.942 118.469 120.400 0.019 0.000 2.417 35 K HA 0.020 4.380 4.320 0.067 0.000 0.196 35 K C 0.456 177.116 176.600 0.099 0.000 1.023 35 K CA 0.554 56.868 56.287 0.046 0.000 1.122 35 K CB 0.219 32.729 32.500 0.016 0.000 0.850 35 K HN -0.485 7.604 8.250 -0.000 0.161 0.521 36 T N -3.504 111.099 114.554 0.082 0.000 3.358 36 T HA 0.086 4.581 4.350 0.243 0.000 0.263 36 T C -0.715 174.045 174.700 0.100 0.000 0.998 36 T CA 0.588 62.781 62.100 0.154 0.000 1.130 36 T CB 2.422 71.406 68.868 0.193 0.000 1.165 36 T HN -0.633 7.563 8.240 0.060 0.080 0.426 37 N N -3.395 115.331 118.700 0.044 0.000 3.298 37 N HA -0.096 4.646 4.740 0.003 0.000 0.197 37 N C -1.640 173.835 175.510 -0.059 0.000 1.022 37 N CA 0.786 53.838 53.050 0.003 0.000 1.258 37 N CB -1.482 37.017 38.487 0.020 0.000 1.059 37 N HN -0.397 8.007 8.380 0.041 0.000 0.547 38 E N -1.812 118.310 120.200 -0.131 0.000 2.442 38 E HA 0.430 4.676 4.350 -0.172 0.000 0.271 38 E C -2.214 174.181 176.600 -0.342 0.000 1.002 38 E CA -0.937 55.309 56.400 -0.256 0.000 0.864 38 E CB 2.570 32.048 29.700 -0.371 0.000 1.573 38 E HN -0.409 7.892 8.360 -0.099 0.000 0.456 39 T N 0.067 114.399 114.554 -0.369 0.000 2.791 39 T HA 0.306 4.554 4.350 -0.169 0.000 0.288 39 T C -0.976 173.516 174.700 -0.347 0.000 0.999 39 T CA -0.949 60.994 62.100 -0.263 0.000 0.952 39 T CB 0.410 69.202 68.868 -0.127 0.000 0.938 39 T HN 0.128 8.168 8.240 -0.334 0.000 0.444 44 K N 0.075 120.478 120.400 0.005 0.000 2.513 44 K HA -0.222 4.095 4.320 -0.005 0.000 0.275 44 K C 0.018 176.611 176.600 -0.012 0.000 1.025 44 K CA 1.084 57.367 56.287 -0.006 0.000 1.125 44 K CB -0.039 32.453 32.500 -0.013 0.000 0.843 44 K HN 0.000 8.251 8.250 0.000 0.000 0.486 45 L N 5.729 126.945 121.223 -0.012 0.000 2.475 45 L HA 0.401 5.030 4.340 -0.020 -0.301 0.253 45 L C -0.014 176.857 176.870 0.002 0.000 1.137 45 L CA -1.626 53.208 54.840 -0.012 0.000 1.058 45 L CB -0.583 41.465 42.059 -0.019 0.000 1.382 45 L HN 0.380 8.602 8.230 -0.012 0.000 0.416 46 E N 3.342 123.540 120.200 -0.003 0.000 1.909 46 E HA -0.101 4.434 4.350 0.015 -0.177 0.253 46 E C 0.231 176.871 176.600 0.067 0.000 1.268 46 E CA 0.250 56.662 56.400 0.020 0.000 0.999 46 E CB -0.716 28.991 29.700 0.011 0.000 1.072 46 E HN -0.306 8.037 8.360 -0.028 0.000 0.428 47 A N 5.578 128.436 122.820 0.063 0.000 2.613 47 A HA -0.280 4.122 4.320 0.136 0.000 0.230 47 A C -1.090 176.574 177.584 0.134 0.000 1.051 47 A CA 1.718 53.817 52.037 0.103 0.000 0.754 47 A CB 0.265 19.299 19.000 0.058 0.000 0.979 47 A HN 0.197 8.572 8.150 0.035 -0.204 0.510 48 V N 2.188 122.210 119.914 0.179 0.000 3.137 48 V HA 0.116 4.323 4.120 0.145 0.000 0.236 48 V C -0.375 175.824 176.094 0.176 0.000 1.260 48 V CA 1.563 63.964 62.300 0.169 0.000 1.244 48 V CB 2.591 34.526 31.823 0.187 0.000 1.016 48 V HN 0.144 8.456 8.190 0.203 0.000 0.477 49 Q N -2.961 116.971 119.800 0.220 0.000 2.590 49 Q HA 0.505 5.236 4.340 0.312 -0.204 0.295 49 Q C -2.122 174.112 176.000 0.390 0.000 0.973 49 Q CA -1.186 54.774 55.803 0.261 0.000 0.768 49 Q CB 3.930 32.748 28.738 0.132 0.000 1.479 49 Q HN -0.528 7.879 8.270 0.229 0.000 0.419 50 Y N -6.236 114.130 120.300 0.110 0.000 2.424 50 Y HA 0.426 5.120 4.550 0.189 -0.031 0.323 50 Y C -2.805 173.170 175.900 0.126 0.000 1.174 50 Y CA -1.142 57.051 58.100 0.155 0.000 1.060 50 Y CB 2.412 40.976 38.460 0.174 0.000 1.314 50 Y HN 0.693 9.028 8.280 0.091 0.000 0.439 51 K N 4.810 125.240 120.400 0.051 0.000 2.211 51 K HA 0.403 4.516 4.320 -0.345 0.000 0.275 51 K C -0.806 175.799 176.600 0.008 0.000 1.024 51 K CA -0.909 55.283 56.287 -0.159 0.000 0.887 51 K CB 2.240 34.575 32.500 -0.276 0.000 1.084 51 K HN 0.061 8.365 8.250 0.295 0.123 0.463 52 T N 2.921 117.402 114.554 -0.123 0.000 2.885 52 T HA 0.375 4.755 4.350 0.050 0.000 0.285 52 T C -1.036 173.576 174.700 -0.146 0.000 1.019 52 T CA -2.182 59.893 62.100 -0.042 0.000 1.010 52 T CB 2.232 71.119 68.868 0.031 0.000 1.022 52 T HN 0.231 8.314 8.240 -0.262 0.000 0.466 53 Q N 0.598 120.303 119.800 -0.158 0.000 2.687 53 Q HA 0.302 4.556 4.340 -0.144 0.000 0.305 53 Q C -2.368 173.530 176.000 -0.170 0.000 1.006 53 Q CA -0.945 54.766 55.803 -0.152 0.000 0.763 53 Q CB 2.366 31.020 28.738 -0.140 0.000 1.506 53 Q HN -0.111 8.049 8.270 -0.184 0.000 0.459 54 V N -1.427 118.409 119.914 -0.130 0.000 2.960 54 V HA 0.301 4.434 4.120 -0.188 -0.126 0.315 54 V C -1.048 174.992 176.094 -0.090 0.000 1.087 54 V CA -2.019 60.203 62.300 -0.131 0.000 0.982 54 V CB 3.089 34.856 31.823 -0.092 0.000 1.039 54 V HN 0.043 8.250 8.190 -0.104 -0.080 0.437 55 V N 0.468 120.334 119.914 -0.080 0.000 6.650 55 V HA 0.211 4.332 4.120 0.003 0.000 0.056 55 V C -0.996 175.119 176.094 0.036 0.000 0.800 55 V CA 1.075 63.372 62.300 -0.005 0.000 0.911 55 V CB 0.202 32.047 31.823 0.037 0.000 1.675 55 V HN -0.333 7.792 8.190 -0.109 0.000 0.638 56 A N 1.048 123.944 122.820 0.126 0.000 2.577 56 A HA 0.203 4.590 4.320 0.112 0.000 0.280 56 A C -0.837 176.862 177.584 0.191 0.000 1.331 56 A CA -0.429 51.721 52.037 0.188 0.000 0.935 56 A CB -0.017 19.149 19.000 0.278 0.000 1.082 56 A HN 0.058 8.319 8.150 0.185 0.000 0.525 57 G N -1.984 106.813 108.800 -0.005 0.000 2.198 57 G HA2 -0.057 3.887 3.960 -0.027 0.000 0.057 57 G HA3 -0.057 4.068 3.960 -0.085 -0.216 0.057 57 G C -1.892 172.834 174.900 -0.290 0.000 0.803 57 G CA 0.405 45.441 45.100 -0.106 0.000 1.140 57 G HN -0.453 7.683 8.290 -0.052 0.123 0.405 58 T N 3.839 118.055 114.554 -0.562 0.000 4.111 58 T HA 0.355 4.569 4.350 -0.479 -0.151 0.346 58 T C -1.180 172.966 174.700 -0.922 0.000 0.893 58 T CA -0.148 61.589 62.100 -0.606 0.000 1.011 58 T CB 1.682 70.269 68.868 -0.468 0.000 1.094 58 T HN -0.374 7.390 8.240 -0.794 0.000 0.467 59 N N 6.220 124.481 118.700 -0.731 0.000 2.255 59 N HA 0.307 4.911 4.740 -0.418 -0.115 0.253 59 N C -0.540 174.625 175.510 -0.576 0.000 1.313 59 N CA 0.483 53.252 53.050 -0.468 0.000 0.912 59 N CB 1.349 39.783 38.487 -0.087 0.000 1.145 59 N HN -0.050 8.014 8.380 -0.527 0.000 0.511 60 Y N -5.301 115.007 120.300 0.013 0.000 2.571 60 Y HA 0.185 5.035 4.550 0.345 -0.093 0.341 60 Y C -1.505 174.423 175.900 0.047 0.000 1.076 60 Y CA -0.799 57.403 58.100 0.170 0.000 1.029 60 Y CB 4.697 43.210 38.460 0.089 0.000 1.308 60 Y HN 0.199 8.468 8.280 -0.018 0.000 0.461 61 Y N -2.292 118.206 120.300 0.330 0.000 2.421 61 Y HA 0.919 5.976 4.550 0.385 -0.276 0.339 61 Y C -0.395 175.692 175.900 0.312 0.000 0.996 61 Y CA -1.959 56.321 58.100 0.299 0.000 1.046 61 Y CB 3.832 42.395 38.460 0.172 0.000 1.226 61 Y HN 0.121 8.835 8.280 0.723 0.000 0.445 62 I N 1.521 122.340 120.570 0.414 0.000 2.611 62 I HA 0.207 4.817 4.170 0.425 -0.185 0.287 62 I C -1.600 174.756 176.117 0.397 0.000 1.184 62 I CA -0.383 61.147 61.300 0.382 0.000 1.054 62 I CB 4.146 42.322 38.000 0.292 0.000 1.257 62 I HN 0.549 9.005 8.210 0.410 0.000 0.435 63 K N 9.094 129.734 120.400 0.401 0.000 2.262 63 K HA 0.052 4.710 4.320 0.563 0.000 0.288 63 K C -1.710 175.067 176.600 0.296 0.000 1.090 63 K CA -0.147 56.382 56.287 0.402 0.000 0.918 63 K CB -0.065 32.597 32.500 0.270 0.000 1.139 63 K HN 0.334 8.686 8.250 0.343 0.103 0.462 64 V N 6.055 126.138 119.914 0.283 0.000 2.483 64 V HA 0.245 4.494 4.120 0.215 0.000 0.295 64 V C -0.443 175.793 176.094 0.235 0.000 1.035 64 V CA -3.067 59.366 62.300 0.222 0.000 0.896 64 V CB 1.806 33.701 31.823 0.121 0.000 0.986 64 V HN -0.058 8.297 8.190 0.275 0.000 0.447 65 R N 4.176 124.750 120.500 0.124 0.000 2.449 65 R HA -0.118 3.625 4.340 -0.995 0.000 0.296 65 R C -0.077 176.089 176.300 -0.224 0.000 1.047 65 R CA -0.096 55.799 56.100 -0.342 0.000 1.018 65 R CB -0.594 29.520 30.300 -0.312 0.000 0.962 65 R HN 0.251 8.488 8.270 0.150 0.123 0.428 66 A N 4.639 127.295 122.820 -0.272 0.000 3.019 66 A HA 0.122 4.432 4.320 -0.016 0.000 0.262 66 A C -0.167 177.365 177.584 -0.087 0.000 1.509 66 A CA -0.986 51.006 52.037 -0.075 0.000 1.159 66 A CB -1.187 17.832 19.000 0.031 0.000 1.042 66 A HN 0.013 7.875 8.150 -0.481 0.000 0.641 67 G N 0.539 109.266 108.800 -0.122 0.000 4.026 67 G HA2 -0.474 3.440 3.960 -0.077 0.000 0.309 67 G HA3 -0.474 3.453 3.960 -0.054 0.000 0.309 67 G C -0.290 174.535 174.900 -0.124 0.000 1.411 67 G CA 0.595 45.640 45.100 -0.091 0.000 1.037 67 G HN -0.120 7.965 8.290 -0.144 0.119 0.687 93 K N -0.346 119.989 120.400 -0.109 0.000 2.219 93 K HA -0.059 4.311 4.320 0.083 0.000 0.258 93 K C -1.267 175.213 176.600 -0.200 0.000 1.008 93 K CA 0.691 56.959 56.287 -0.033 0.000 0.928 93 K CB 0.560 33.061 32.500 0.003 0.000 0.983 93 K HN -0.067 8.362 8.250 -0.098 -0.238 0.484 94 Y N -2.724 117.582 120.300 0.010 0.000 2.693 94 Y HA 0.361 5.090 4.550 0.008 -0.174 0.331 94 Y C -0.705 175.194 175.900 -0.002 0.000 1.092 94 Y CA -0.652 57.441 58.100 -0.012 0.000 1.131 94 Y CB 5.042 43.460 38.460 -0.071 0.000 1.318 94 Y HN -0.238 8.166 8.280 0.207 0.000 0.510 95 M N -0.639 119.064 119.600 0.172 0.000 2.265 95 M HA 0.314 5.013 4.480 0.123 -0.144 0.251 95 M C -1.779 174.621 176.300 0.167 0.000 1.005 95 M CA -0.093 55.274 55.300 0.113 0.000 0.998 95 M CB 3.582 36.186 32.600 0.006 0.000 2.070 95 M HN 0.306 8.742 8.290 0.244 0.000 0.476 96 H N 5.508 124.679 119.070 0.167 0.000 2.771 96 H HA 0.002 4.791 4.556 0.151 -0.141 0.364 96 H C -1.168 174.368 175.328 0.347 0.000 1.133 96 H CA 0.334 56.486 56.048 0.173 0.000 1.423 96 H CB 1.842 31.570 29.762 -0.055 0.000 1.425 96 H HN 0.074 8.450 8.280 0.161 0.000 0.606 97 L N -0.076 121.474 121.223 0.545 0.000 2.401 97 L HA 0.244 4.818 4.340 0.390 0.000 0.266 97 L C -2.513 174.537 176.870 0.299 0.000 0.991 97 L CA -0.735 54.336 54.840 0.386 0.000 0.818 97 L CB 4.416 46.603 42.059 0.213 0.000 1.321 97 L HN -0.116 8.426 8.230 0.520 0.000 0.413 98 K N 5.312 125.688 120.400 -0.039 0.000 2.616 98 K HA 0.611 4.966 4.320 -0.446 -0.303 0.241 98 K C -2.141 174.348 176.600 -0.185 0.000 0.961 98 K CA -1.389 54.639 56.287 -0.431 0.000 0.942 98 K CB 2.184 33.965 32.500 -1.198 0.000 1.153 98 K HN 0.008 8.201 8.250 0.020 0.069 0.452 99 V N 4.591 124.502 119.914 -0.004 0.000 2.994 99 V HA 0.649 5.059 4.120 0.062 -0.253 0.318 99 V C -1.896 174.400 176.094 0.338 0.000 1.085 99 V CA -2.472 59.899 62.300 0.117 0.000 0.998 99 V CB 3.789 35.603 31.823 -0.014 0.000 1.063 99 V HN -0.184 7.942 8.190 0.064 0.103 0.447 100 F N 3.368 123.422 119.950 0.173 0.000 2.520 100 F HA 0.264 4.916 4.527 0.209 0.000 0.322 100 F C -2.317 173.642 175.800 0.264 0.000 1.103 100 F CA -1.844 56.271 58.000 0.192 0.000 0.926 100 F CB 3.584 42.618 39.000 0.057 0.000 1.154 100 F HN 0.069 8.457 8.300 0.315 0.101 0.453 101 K N 2.709 123.154 120.400 0.075 0.000 2.632 101 K HA 0.523 5.059 4.320 0.361 0.000 0.267 101 K C -1.615 175.193 176.600 0.347 0.000 1.028 101 K CA -2.871 53.583 56.287 0.278 0.000 1.045 101 K CB 2.571 35.203 32.500 0.220 0.000 1.400 101 K HN 0.066 7.792 8.250 -0.684 0.113 0.522 102 L N -1.347 119.970 121.223 0.155 0.000 2.365 102 L HA 0.364 4.751 4.340 0.079 0.000 0.267 102 L C -1.770 175.148 176.870 0.080 0.000 1.033 102 L CA -1.870 53.027 54.840 0.096 0.000 0.802 102 L CB 0.072 42.183 42.059 0.086 0.000 1.267 102 L HN 0.225 8.549 8.230 0.157 0.000 0.457 103 P HA 0.144 4.591 4.420 0.045 0.000 0.281 103 P C -1.121 176.202 177.300 0.039 0.000 1.286 103 P CA -0.088 63.039 63.100 0.044 0.000 0.772 103 P CB 0.149 31.870 31.700 0.035 0.000 0.862 104 G N 4.064 112.886 108.800 0.036 0.000 3.320 104 G HA2 -0.119 3.856 3.960 0.025 0.000 0.180 104 G HA3 -0.119 3.860 3.960 0.032 0.000 0.180 104 G C -0.481 174.432 174.900 0.022 0.000 1.267 104 G CA 0.357 45.474 45.100 0.029 0.000 0.822 104 G HN 0.289 8.601 8.290 0.037 0.000 0.681 105 N N -0.650 118.056 118.700 0.009 0.000 2.820 105 N HA -0.238 4.505 4.740 0.005 0.000 0.199 105 N C -0.979 174.536 175.510 0.009 0.000 0.887 105 N CA 0.473 53.528 53.050 0.007 0.000 0.962 105 N CB -0.479 38.013 38.487 0.007 0.000 1.062 105 N HN -0.166 8.218 8.380 0.008 0.000 0.580 106 E N 2.106 122.311 120.200 0.008 0.000 2.438 106 E HA -0.102 4.251 4.350 0.005 0.000 0.261 106 E C -1.440 175.170 176.600 0.018 0.000 1.103 106 E CA 0.446 56.851 56.400 0.008 0.000 0.959 106 E CB 0.600 30.303 29.700 0.005 0.000 0.958 106 E HN 0.132 8.495 8.360 0.006 0.000 0.447 107 D N -1.482 118.929 120.400 0.019 0.000 2.753 107 D HA 0.083 4.753 4.640 0.051 0.000 0.224 107 D C -0.667 175.655 176.300 0.037 0.000 1.213 107 D CA -0.545 53.475 54.000 0.034 0.000 0.833 107 D CB 1.172 41.985 40.800 0.021 0.000 1.607 107 D HN 0.048 8.424 8.370 0.010 0.000 0.463 108 L N -2.329 118.941 121.223 0.078 0.000 0.631 108 L HA -0.368 4.360 4.340 0.192 -0.273 0.356 108 L C -0.677 176.238 176.870 0.076 0.000 1.053 108 L CA 1.252 56.146 54.840 0.090 0.000 1.222 108 L CB -0.013 42.027 42.059 -0.031 0.000 0.053 108 L HN 0.207 8.502 8.230 0.108 0.000 0.105 109 V N -2.873 117.096 119.914 0.092 0.000 3.242 109 V HA 0.210 4.347 4.120 0.028 0.000 0.298 109 V C -2.293 173.830 176.094 0.048 0.000 1.352 109 V CA -2.168 60.169 62.300 0.061 0.000 1.052 109 V CB 3.866 35.735 31.823 0.075 0.000 1.101 109 V HN 0.004 8.267 8.190 0.121 0.000 0.446 110 L N 3.039 124.278 121.223 0.028 0.000 2.397 110 L HA 0.485 4.837 4.340 0.019 0.000 0.263 110 L C -0.093 176.797 176.870 0.034 0.000 1.136 110 L CA -1.748 53.111 54.840 0.031 0.000 1.019 110 L CB -0.841 41.234 42.059 0.028 0.000 1.352 110 L HN 0.452 8.695 8.230 0.022 0.000 0.420 111 T N 0.914 115.465 114.554 -0.004 0.000 3.051 111 T HA -0.124 4.202 4.350 -0.040 0.000 0.269 111 T C 0.620 175.208 174.700 -0.187 0.000 1.127 111 T CA 0.941 63.000 62.100 -0.068 0.000 1.107 111 T CB 0.409 69.247 68.868 -0.049 0.000 0.898 111 T HN -0.159 8.090 8.240 0.016 0.000 0.517 112 G N -0.318 108.366 108.800 -0.192 0.000 2.325 112 G HA2 0.054 3.776 3.960 -0.397 0.000 0.295 112 G HA3 0.054 3.588 3.960 -0.711 0.000 0.295 112 G C -3.296 171.525 174.900 -0.131 0.000 1.274 112 G CA 0.270 45.128 45.100 -0.403 0.000 0.857 112 G HN -0.520 7.665 8.290 -0.079 0.057 0.499 113 Y N -7.463 112.809 120.300 -0.046 0.000 2.484 113 Y HA 0.093 5.031 4.550 0.610 -0.023 0.341 113 Y C -2.405 173.779 175.900 0.474 0.000 1.333 113 Y CA -0.761 57.540 58.100 0.335 0.000 1.390 113 Y CB 0.208 38.720 38.460 0.086 0.000 1.321 113 Y HN -0.148 7.758 8.280 -0.624 0.000 0.487 114 Q N 0.420 120.591 119.800 0.619 0.000 2.166 114 Q HA 0.064 4.572 4.340 0.279 0.000 0.226 114 Q C 1.007 177.199 176.000 0.321 0.000 0.989 114 Q CA -1.204 54.803 55.803 0.341 0.000 0.966 114 Q CB 1.615 30.455 28.738 0.171 0.000 1.173 114 Q HN 0.232 8.806 8.270 0.723 0.129 0.509 115 D N -1.991 118.535 120.400 0.210 0.000 2.955 115 D HA -0.426 4.296 4.640 0.136 0.000 0.216 115 D C -0.971 175.385 176.300 0.093 0.000 1.161 115 D CA 1.934 56.018 54.000 0.139 0.000 0.672 115 D CB -0.558 40.313 40.800 0.118 0.000 1.060 115 D HN 0.325 8.856 8.370 0.268 0.000 0.410 116 K N -1.456 118.984 120.400 0.066 0.000 2.276 116 K HA 0.010 4.323 4.320 -0.012 0.000 0.283 116 K C -0.974 175.589 176.600 -0.062 0.000 1.044 116 K CA -0.933 55.330 56.287 -0.040 0.000 0.944 116 K CB 0.547 32.952 32.500 -0.159 0.000 1.012 116 K HN -0.822 7.485 8.250 0.096 0.000 0.472 117 N N 1.956 120.617 118.700 -0.065 0.000 2.405 117 N HA -0.018 4.770 4.740 0.080 0.000 0.269 117 N C 1.038 176.387 175.510 -0.268 0.000 1.249 117 N CA -1.085 51.929 53.050 -0.060 0.000 0.974 117 N CB 0.836 39.311 38.487 -0.019 0.000 1.204 117 N HN 0.080 8.427 8.380 -0.054 0.000 0.565 118 K N -0.185 119.973 120.400 -0.404 0.000 2.002 118 K HA -0.394 3.537 4.320 -0.649 0.000 0.209 118 K C 0.896 177.354 176.600 -0.237 0.000 1.048 118 K CA 3.348 59.336 56.287 -0.498 0.000 0.930 118 K CB -0.318 31.880 32.500 -0.503 0.000 0.714 118 K HN 0.371 8.433 8.250 -0.313 0.000 0.438 119 D N -4.332 115.977 120.400 -0.152 0.000 2.254 119 D HA -0.269 4.326 4.640 -0.075 0.000 0.201 119 D C 0.359 176.621 176.300 -0.063 0.000 0.998 119 D CA 1.856 55.806 54.000 -0.084 0.000 0.885 119 D CB -0.252 40.515 40.800 -0.055 0.000 0.915 119 D HN -0.203 8.081 8.370 -0.145 0.000 0.460 120 D N -0.187 120.164 120.400 -0.081 0.000 2.385 120 D HA -0.132 4.514 4.640 0.010 0.000 0.260 120 D C -1.411 174.956 176.300 0.112 0.000 1.326 120 D CA 0.588 54.587 54.000 -0.002 0.000 1.023 120 D CB 0.251 41.014 40.800 -0.061 0.000 1.083 120 D HN -0.670 7.456 8.370 -0.135 0.164 0.517 121 E N 3.261 123.494 120.200 0.054 0.000 2.392 121 E HA -0.219 4.164 4.350 0.054 0.000 0.264 121 E C 0.037 176.640 176.600 0.006 0.000 1.024 121 E CA 0.526 56.948 56.400 0.037 0.000 0.903 121 E CB 0.580 30.268 29.700 -0.019 0.000 0.963 121 E HN -0.501 7.868 8.360 0.015 0.000 0.432 122 L N 5.163 126.329 121.223 -0.094 0.000 2.083 122 L HA -0.230 3.698 4.340 -0.821 -0.080 0.209 122 L C 0.929 177.659 176.870 -0.233 0.000 1.083 122 L CA 2.536 57.139 54.840 -0.394 0.000 0.752 122 L CB 0.452 42.326 42.059 -0.309 0.000 0.899 122 L HN 0.137 8.540 8.230 -0.017 -0.183 0.433 123 T N -2.781 111.677 114.554 -0.160 0.000 1.373 123 T HA -0.374 3.895 4.350 -0.134 0.000 0.770 123 T C 1.480 176.072 174.700 -0.181 0.000 0.997 123 T CA 0.793 62.809 62.100 -0.140 0.000 4.056 123 T CB -0.501 68.311 68.868 -0.093 0.000 2.302 123 T HN -0.509 7.642 8.240 -0.134 0.008 0.397 124 G N 1.394 110.124 108.800 -0.116 0.000 2.981 124 G HA2 -0.254 3.561 3.960 -0.242 0.000 0.199 124 G HA3 -0.254 3.718 3.960 0.020 0.000 0.199 124 G C -0.789 174.196 174.900 0.142 0.000 1.434 124 G CA 1.060 46.109 45.100 -0.084 0.000 0.800 124 G HN 0.128 8.371 8.290 -0.079 0.000 0.702 125 F N 0.000 120.083 119.950 0.222 0.000 2.286 125 F HA 0.000 4.978 4.527 0.752 0.000 0.279 125 F CA 0.000 58.204 58.000 0.339 0.000 1.383 125 F CB 0.000 39.103 39.000 0.172 0.000 1.145 125 F HN 0.000 8.488 8.300 0.313 0.000 0.574