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 2kt0_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKQPTSAENS VAKKEDKVPV KKQKTRTVFS STQLCVLNDR FQRQKYLSLQ DATA SEQUENCE QMQELSNILN LSYKQVKTWF QNQRMKSKRW QKNN 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 S HA 0.000 4.477 4.470 0.011 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.204 63.200 0.006 0.000 0.593 2 K N 4.270 124.669 120.400 -0.002 0.000 2.425 2 K HA 0.161 4.477 4.320 -0.007 0.000 0.259 2 K C -1.086 175.506 176.600 -0.015 0.000 0.978 2 K CA -0.302 55.980 56.287 -0.008 0.000 0.883 2 K CB 0.754 33.248 32.500 -0.009 0.000 1.110 2 K HN 0.328 8.578 8.250 0.000 0.000 0.436 3 Q N 5.446 125.237 119.800 -0.014 0.000 2.571 3 Q HA 0.407 4.735 4.340 -0.020 0.000 0.222 3 Q C -1.626 174.361 176.000 -0.023 0.000 1.167 3 Q CA -2.872 52.920 55.803 -0.018 0.000 0.966 3 Q CB -1.258 27.472 28.738 -0.013 0.000 1.274 3 Q HN 0.285 8.548 8.270 -0.012 0.000 0.552 4 P HA 0.289 4.691 4.420 -0.029 0.000 0.226 4 P C -0.490 176.789 177.300 -0.034 0.000 1.783 4 P CA -0.657 62.422 63.100 -0.035 0.000 0.980 4 P CB -1.597 30.073 31.700 -0.049 0.000 1.967 5 T N 2.097 116.636 114.554 -0.026 0.000 3.035 5 T HA -0.081 4.253 4.350 -0.026 0.000 0.268 5 T C 0.020 174.706 174.700 -0.023 0.000 1.109 5 T CA 1.368 63.453 62.100 -0.024 0.000 1.119 5 T CB 0.550 69.407 68.868 -0.018 0.000 0.900 5 T HN 0.217 8.372 8.240 -0.023 0.072 0.503 6 S N -1.518 114.169 115.700 -0.023 0.000 2.752 6 S HA 0.069 4.526 4.470 -0.022 0.000 0.284 6 S C -1.787 172.800 174.600 -0.021 0.000 1.189 6 S CA -0.535 57.652 58.200 -0.021 0.000 0.835 6 S CB 1.465 64.655 63.200 -0.016 0.000 1.192 6 S HN -0.732 7.514 8.310 -0.023 0.050 0.506 7 A N -0.337 122.472 122.820 -0.019 0.000 2.165 7 A HA -0.214 4.097 4.320 -0.015 0.000 0.272 7 A C -1.051 176.520 177.584 -0.021 0.000 1.398 7 A CA 1.039 53.066 52.037 -0.018 0.000 0.726 7 A CB -1.170 17.820 19.000 -0.016 0.000 1.179 7 A HN 0.309 8.449 8.150 -0.017 0.000 0.327 8 E N 1.126 121.313 120.200 -0.022 0.000 2.303 8 E HA 0.196 4.529 4.350 -0.029 0.000 0.254 8 E C -0.410 176.178 176.600 -0.019 0.000 0.979 8 E CA -2.674 53.711 56.400 -0.025 0.000 0.843 8 E CB 1.604 31.286 29.700 -0.030 0.000 1.245 8 E HN 0.061 8.410 8.360 -0.020 0.000 0.413 9 N N 1.000 119.688 118.700 -0.019 0.000 2.645 9 N HA 0.058 4.791 4.740 -0.012 0.000 0.233 9 N C -0.667 174.836 175.510 -0.012 0.000 1.058 9 N CA -0.272 52.770 53.050 -0.013 0.000 0.942 9 N CB -0.003 38.477 38.487 -0.011 0.000 1.210 9 N HN 0.176 8.542 8.380 -0.024 0.000 0.512 10 S N 3.834 119.528 115.700 -0.011 0.000 2.571 10 S HA -0.152 4.394 4.470 -0.011 -0.083 0.297 10 S C 0.238 174.834 174.600 -0.006 0.000 1.234 10 S CA 1.028 59.223 58.200 -0.009 0.000 1.120 10 S CB -0.205 62.991 63.200 -0.008 0.000 0.923 10 S HN -0.090 8.214 8.310 -0.010 0.000 0.504 11 V N 1.230 121.141 119.914 -0.005 0.000 5.198 11 V HA -0.391 3.728 4.120 -0.000 0.000 0.348 11 V C -0.342 175.753 176.094 0.000 0.000 0.661 11 V CA 1.055 63.354 62.300 -0.001 0.000 1.358 11 V CB -2.543 29.280 31.823 -0.000 0.000 1.628 11 V HN 0.307 8.493 8.190 -0.007 0.000 0.466 12 A N 9.304 132.125 122.820 0.001 0.000 1.843 12 A HA -0.071 4.251 4.320 0.002 0.000 0.213 12 A C -0.437 177.151 177.584 0.007 0.000 1.239 12 A CA 1.538 53.578 52.037 0.004 0.000 0.606 12 A CB 0.859 19.862 19.000 0.005 0.000 0.903 12 A HN 0.328 8.478 8.150 0.001 0.000 0.455 13 K N -5.752 114.654 120.400 0.011 0.000 2.772 13 K HA 0.151 4.477 4.320 0.011 0.000 0.292 13 K C -2.497 174.114 176.600 0.018 0.000 1.049 13 K CA -0.458 55.837 56.287 0.013 0.000 0.846 13 K CB 1.111 33.619 32.500 0.014 0.000 1.514 13 K HN -0.151 8.106 8.250 0.011 0.000 0.373 14 K N 1.570 121.982 120.400 0.019 0.000 2.378 14 K HA 0.262 4.599 4.320 0.028 0.000 0.252 14 K C -0.618 175.997 176.600 0.024 0.000 0.931 14 K CA -1.033 55.268 56.287 0.024 0.000 0.794 14 K CB 1.754 34.267 32.500 0.023 0.000 1.181 14 K HN 0.144 8.404 8.250 0.016 0.000 0.425 15 E N 1.142 121.360 120.200 0.030 0.000 2.158 15 E HA -0.120 4.243 4.350 0.021 0.000 0.191 15 E C -0.007 176.608 176.600 0.024 0.000 0.982 15 E CA 0.836 57.252 56.400 0.026 0.000 0.823 15 E CB 0.571 30.289 29.700 0.030 0.000 0.766 15 E HN 0.178 8.560 8.360 0.036 0.000 0.468 16 D N 0.491 120.909 120.400 0.029 0.000 2.256 16 D HA 0.046 4.701 4.640 0.024 0.000 0.240 16 D C -1.094 175.221 176.300 0.025 0.000 1.062 16 D CA -0.547 53.470 54.000 0.028 0.000 0.832 16 D CB 0.911 41.733 40.800 0.036 0.000 1.135 16 D HN -0.368 8.002 8.370 0.033 0.020 0.484 17 K N 3.157 123.570 120.400 0.021 0.000 3.084 17 K HA 0.263 4.595 4.320 0.020 0.000 0.210 17 K C -0.577 176.034 176.600 0.018 0.000 1.137 17 K CA -1.324 54.974 56.287 0.019 0.000 1.010 17 K CB 0.473 32.982 32.500 0.015 0.000 0.806 17 K HN 0.217 8.479 8.250 0.020 0.000 0.460 18 V N 3.600 123.527 119.914 0.022 0.000 2.270 18 V HA 0.227 4.358 4.120 0.018 0.000 0.263 18 V C -1.992 174.115 176.094 0.022 0.000 1.066 18 V CA -3.248 59.065 62.300 0.021 0.000 0.857 18 V CB 0.352 32.189 31.823 0.023 0.000 1.099 18 V HN -0.524 8.030 8.190 0.025 -0.350 0.476 19 P HA 0.031 4.462 4.420 0.018 0.000 0.263 19 P C -1.056 176.254 177.300 0.017 0.000 1.345 19 P CA -0.244 62.866 63.100 0.017 0.000 1.119 19 P CB -0.826 30.882 31.700 0.014 0.000 1.363 20 V N 0.559 120.485 119.914 0.020 0.000 5.384 20 V HA -0.427 3.706 4.120 0.023 0.000 0.326 20 V C -0.944 175.161 176.094 0.018 0.000 0.689 20 V CA 1.430 63.742 62.300 0.019 0.000 1.241 20 V CB -1.710 30.122 31.823 0.015 0.000 1.471 20 V HN 0.019 8.223 8.190 0.023 0.000 0.451 21 K N 4.938 125.350 120.400 0.020 0.000 2.480 21 K HA 0.214 4.544 4.320 0.016 0.000 0.258 21 K C -0.891 175.722 176.600 0.021 0.000 0.990 21 K CA -1.291 55.007 56.287 0.019 0.000 0.857 21 K CB 1.990 34.501 32.500 0.018 0.000 1.384 21 K HN -0.002 8.262 8.250 0.024 0.000 0.446 22 K N 0.221 120.632 120.400 0.019 0.000 3.339 22 K HA -0.307 4.025 4.320 0.019 0.000 0.299 22 K C -1.380 175.233 176.600 0.021 0.000 1.270 22 K CA 0.780 57.079 56.287 0.021 0.000 0.875 22 K CB -1.289 31.226 32.500 0.025 0.000 1.298 22 K HN 0.371 8.631 8.250 0.017 0.000 0.485 23 Q N -4.903 114.908 119.800 0.018 0.000 0.539 23 Q HA -0.349 3.999 4.340 0.014 0.000 0.301 23 Q C -1.425 174.586 176.000 0.019 0.000 1.082 23 Q CA 1.142 56.955 55.803 0.016 0.000 0.356 23 Q CB -0.228 28.519 28.738 0.015 0.000 5.437 23 Q HN -0.208 8.021 8.270 0.017 0.051 0.331 24 K N 0.550 120.960 120.400 0.016 0.000 2.164 24 K HA 0.238 4.570 4.320 0.020 0.000 0.258 24 K C -0.005 176.606 176.600 0.017 0.000 0.951 24 K CA -0.439 55.858 56.287 0.015 0.000 0.844 24 K CB 0.600 33.105 32.500 0.008 0.000 1.099 24 K HN 0.109 8.367 8.250 0.013 0.000 0.435 25 T N 0.030 114.597 114.554 0.022 0.000 3.330 25 T HA 0.137 4.503 4.350 0.027 0.000 0.249 25 T C 0.645 175.354 174.700 0.015 0.000 0.980 25 T CA -0.622 61.494 62.100 0.026 0.000 0.920 25 T CB 0.081 68.976 68.868 0.045 0.000 1.065 25 T HN 0.355 8.610 8.240 0.024 0.000 0.588 26 R N -1.398 119.104 120.500 0.003 0.000 1.207 26 R HA -0.358 3.977 4.340 -0.009 0.000 0.017 26 R C -0.025 176.258 176.300 -0.029 0.000 0.961 26 R CA 2.115 58.210 56.100 -0.009 0.000 1.977 26 R CB -1.695 28.604 30.300 -0.003 0.000 0.138 26 R HN 0.253 8.420 8.270 0.005 0.106 0.729 27 T N -0.331 114.201 114.554 -0.036 0.000 2.845 27 T HA 0.131 4.415 4.350 -0.111 0.000 0.288 27 T C -1.046 173.596 174.700 -0.098 0.000 0.980 27 T CA -0.174 61.872 62.100 -0.090 0.000 1.071 27 T CB 0.881 69.690 68.868 -0.099 0.000 0.941 27 T HN 0.051 8.252 8.240 -0.015 0.029 0.487 28 V N 0.531 120.336 119.914 -0.181 0.000 3.049 28 V HA 0.333 4.448 4.120 -0.010 0.000 0.309 28 V C -1.798 174.131 176.094 -0.275 0.000 1.148 28 V CA -1.503 60.727 62.300 -0.116 0.000 0.990 28 V CB 2.627 34.433 31.823 -0.030 0.000 1.039 28 V HN -0.176 7.871 8.190 -0.239 0.000 0.430 29 F N 1.328 121.283 119.950 0.009 0.000 2.450 29 F HA 0.276 4.780 4.527 -0.039 0.000 0.332 29 F C -0.531 175.261 175.800 -0.015 0.000 1.093 29 F CA -1.054 56.935 58.000 -0.018 0.000 1.003 29 F CB 1.649 40.635 39.000 -0.023 0.000 1.151 29 F HN 0.049 8.504 8.300 0.258 0.000 0.474 30 S N 1.665 117.454 115.700 0.149 0.000 2.616 30 S HA 0.212 4.722 4.470 0.067 0.000 0.277 30 S C 1.253 175.898 174.600 0.075 0.000 1.234 30 S CA -1.703 56.544 58.200 0.078 0.000 1.028 30 S CB 1.505 64.725 63.200 0.033 0.000 0.988 30 S HN 0.319 8.722 8.310 0.156 0.000 0.522 31 S N 6.355 122.086 115.700 0.051 0.000 2.442 31 S HA -0.150 4.348 4.470 0.047 0.000 0.236 31 S C 1.690 176.302 174.600 0.020 0.000 1.007 31 S CA 3.062 61.285 58.200 0.038 0.000 0.965 31 S CB -0.471 62.747 63.200 0.031 0.000 0.773 31 S HN 0.735 9.071 8.310 0.043 0.000 0.504 32 T N 4.120 118.682 114.554 0.015 0.000 2.674 32 T HA -0.334 4.014 4.350 -0.003 0.000 0.265 32 T C 1.810 176.502 174.700 -0.014 0.000 1.039 32 T CA 4.773 66.873 62.100 -0.001 0.000 1.150 32 T CB -0.265 68.601 68.868 -0.003 0.000 0.864 32 T HN -0.613 7.605 8.240 0.020 0.033 0.427 33 Q N 1.181 120.975 119.800 -0.009 0.000 2.046 33 Q HA -0.215 4.085 4.340 -0.065 0.000 0.200 33 Q C 2.398 178.351 176.000 -0.077 0.000 0.975 33 Q CA 3.493 59.268 55.803 -0.047 0.000 0.836 33 Q CB -0.659 28.068 28.738 -0.018 0.000 0.896 33 Q HN -0.513 7.765 8.270 0.013 0.000 0.428 34 L N -0.667 120.535 121.223 -0.036 0.000 2.042 34 L HA -0.393 3.915 4.340 -0.054 0.000 0.210 34 L C 2.049 178.920 176.870 0.001 0.000 1.076 34 L CA 2.942 57.771 54.840 -0.019 0.000 0.749 34 L CB -0.507 41.570 42.059 0.029 0.000 0.893 34 L HN 0.062 8.294 8.230 0.004 0.000 0.432 35 C N -0.439 118.860 119.300 -0.003 0.000 2.446 35 C HA -0.281 4.188 4.460 0.016 0.000 0.277 35 C C 2.141 177.118 174.990 -0.022 0.000 1.275 35 C CA 3.547 62.565 59.018 -0.001 0.000 1.727 35 C CB -1.658 26.081 27.740 -0.002 0.000 2.010 35 C HN 0.281 8.398 8.230 -0.003 0.112 0.486 36 V N 0.868 120.752 119.914 -0.050 0.000 2.358 36 V HA -0.489 3.591 4.120 -0.066 0.000 0.246 36 V C 2.001 178.017 176.094 -0.131 0.000 1.047 36 V CA 5.096 67.347 62.300 -0.081 0.000 1.035 36 V CB -0.267 31.502 31.823 -0.091 0.000 0.658 36 V HN -0.613 7.549 8.190 -0.048 0.000 0.452 37 L N -0.704 120.431 121.223 -0.148 0.000 2.017 37 L HA -0.529 3.563 4.340 -0.413 0.000 0.208 37 L C 2.113 178.924 176.870 -0.099 0.000 1.073 37 L CA 3.574 58.280 54.840 -0.223 0.000 0.745 37 L CB -0.968 41.017 42.059 -0.123 0.000 0.894 37 L HN 0.488 8.644 8.230 -0.123 0.000 0.432 38 N N -1.647 117.100 118.700 0.079 0.000 2.142 38 N HA -0.332 4.619 4.740 0.352 0.000 0.186 38 N C 1.643 177.213 175.510 0.100 0.000 1.023 38 N CA 2.881 56.037 53.050 0.176 0.000 0.852 38 N CB -0.145 38.417 38.487 0.125 0.000 0.998 38 N HN -0.146 8.262 8.380 0.046 0.000 0.424 39 D N 0.463 120.875 120.400 0.020 0.000 2.084 39 D HA -0.306 4.345 4.640 0.019 0.000 0.194 39 D C 2.273 178.562 176.300 -0.018 0.000 0.990 39 D CA 3.582 57.582 54.000 0.000 0.000 0.826 39 D CB 0.245 41.032 40.800 -0.021 0.000 0.971 39 D HN 0.076 8.446 8.370 0.001 0.000 0.453 40 R N -1.036 119.408 120.500 -0.092 0.000 2.096 40 R HA -0.250 4.041 4.340 -0.083 0.000 0.235 40 R C 2.656 178.911 176.300 -0.075 0.000 1.127 40 R CA 2.493 58.511 56.100 -0.136 0.000 0.968 40 R CB -0.650 29.497 30.300 -0.256 0.000 0.861 40 R HN -0.075 8.120 8.270 -0.126 0.000 0.440 41 F N -1.249 118.713 119.950 0.020 0.000 2.293 41 F HA -0.118 4.398 4.527 -0.019 0.000 0.300 41 F C 1.410 177.165 175.800 -0.076 0.000 1.086 41 F CA 2.329 60.324 58.000 -0.008 0.000 1.375 41 F CB -0.465 38.570 39.000 0.059 0.000 1.045 41 F HN -0.095 8.144 8.300 -0.084 0.011 0.516 42 Q N -3.420 116.459 119.800 0.130 0.000 2.204 42 Q HA -0.102 4.254 4.340 0.027 0.000 0.198 42 Q C 1.844 177.852 176.000 0.013 0.000 0.946 42 Q CA 1.218 57.050 55.803 0.048 0.000 0.859 42 Q CB 0.425 29.188 28.738 0.042 0.000 0.946 42 Q HN -0.492 7.716 8.270 0.126 0.137 0.474 43 R N -2.138 118.368 120.500 0.010 0.000 2.062 43 R HA -0.057 4.280 4.340 -0.005 0.000 0.229 43 R C 1.143 177.439 176.300 -0.006 0.000 1.128 43 R CA 0.957 57.054 56.100 -0.004 0.000 0.960 43 R CB 0.458 30.751 30.300 -0.012 0.000 0.855 43 R HN 0.089 8.262 8.270 0.015 0.106 0.432 44 Q N -1.648 118.151 119.800 -0.001 0.000 2.293 44 Q HA 0.097 4.437 4.340 -0.001 0.000 0.216 44 Q C -0.904 175.086 176.000 -0.018 0.000 1.003 44 Q CA -1.037 54.768 55.803 0.003 0.000 0.995 44 Q CB 1.511 30.257 28.738 0.014 0.000 1.172 44 Q HN -0.227 7.935 8.270 0.004 0.111 0.518 45 K N -1.288 119.102 120.400 -0.016 0.000 2.005 45 K HA -0.144 4.048 4.320 -0.212 0.000 0.206 45 K C -0.200 176.207 176.600 -0.321 0.000 1.044 45 K CA 1.881 58.092 56.287 -0.127 0.000 0.942 45 K CB 0.903 33.424 32.500 0.035 0.000 0.727 45 K HN 0.382 8.647 8.250 0.024 0.000 0.439 46 Y N -6.981 113.472 120.300 0.255 0.000 2.914 46 Y HA 0.022 5.026 4.550 0.757 0.000 0.327 46 Y C -1.753 174.297 175.900 0.251 0.000 1.440 46 Y CA -0.955 57.405 58.100 0.433 0.000 1.086 46 Y CB 2.187 40.887 38.460 0.401 0.000 1.544 46 Y HN -0.647 7.755 8.280 0.204 0.000 0.442 47 L N 0.580 122.005 121.223 0.338 0.000 2.265 47 L HA 0.155 4.475 4.340 -0.034 0.000 0.288 47 L C -0.600 176.136 176.870 -0.222 0.000 1.058 47 L CA -0.910 53.861 54.840 -0.115 0.000 0.809 47 L CB 0.498 42.347 42.059 -0.350 0.000 1.179 47 L HN 0.033 8.609 8.230 0.577 0.000 0.429 48 S N 2.948 118.600 115.700 -0.079 0.000 2.641 48 S HA 0.028 4.482 4.470 -0.025 0.000 0.261 48 S C 0.958 175.520 174.600 -0.064 0.000 1.257 48 S CA -1.250 56.925 58.200 -0.043 0.000 0.983 48 S CB 1.664 64.870 63.200 0.009 0.000 0.990 48 S HN 0.046 8.473 8.310 -0.040 -0.142 0.572 49 L N 1.362 122.582 121.223 -0.005 0.000 2.083 49 L HA -0.175 4.183 4.340 0.031 0.000 0.209 49 L C 1.412 178.336 176.870 0.089 0.000 1.083 49 L CA 3.166 58.033 54.840 0.045 0.000 0.752 49 L CB -0.137 41.962 42.059 0.067 0.000 0.899 49 L HN 0.521 8.758 8.230 0.012 0.000 0.433 50 Q N -2.485 117.346 119.800 0.051 0.000 2.096 50 Q HA -0.383 4.000 4.340 0.072 0.000 0.197 50 Q C 1.772 177.797 176.000 0.041 0.000 0.964 50 Q CA 2.974 58.807 55.803 0.050 0.000 0.838 50 Q CB -0.245 28.506 28.738 0.022 0.000 0.906 50 Q HN -0.330 7.949 8.270 0.031 0.010 0.444 51 Q N -0.766 119.036 119.800 0.003 0.000 2.181 51 Q HA -0.327 4.134 4.340 -0.016 -0.131 0.205 51 Q C 2.791 178.774 176.000 -0.027 0.000 0.980 51 Q CA 2.917 58.706 55.803 -0.024 0.000 0.862 51 Q CB -0.372 28.335 28.738 -0.051 0.000 0.905 51 Q HN 0.182 8.376 8.270 -0.004 0.074 0.429 52 M N -2.687 116.895 119.600 -0.030 0.000 2.213 52 M HA -0.380 4.061 4.480 -0.065 0.000 0.263 52 M C 1.808 178.165 176.300 0.094 0.000 1.062 52 M CA 3.729 59.011 55.300 -0.031 0.000 1.105 52 M CB -0.454 32.069 32.600 -0.128 0.000 1.385 52 M HN -0.270 7.984 8.290 -0.040 0.013 0.417 53 Q N -0.186 119.746 119.800 0.221 0.000 2.137 53 Q HA -0.237 4.346 4.340 0.406 0.000 0.198 53 Q C 2.489 178.548 176.000 0.099 0.000 0.960 53 Q CA 2.637 58.598 55.803 0.263 0.000 0.847 53 Q CB -0.608 28.229 28.738 0.166 0.000 0.915 53 Q HN -0.037 8.232 8.270 0.198 0.120 0.448 54 E N 1.500 121.729 120.200 0.049 0.000 2.038 54 E HA -0.349 4.007 4.350 0.010 0.000 0.195 54 E C 2.461 179.062 176.600 0.001 0.000 1.000 54 E CA 3.247 59.654 56.400 0.012 0.000 0.803 54 E CB -0.369 29.327 29.700 -0.006 0.000 0.750 54 E HN -0.348 8.042 8.360 0.051 0.000 0.448 55 L N -0.699 120.516 121.223 -0.013 0.000 2.042 55 L HA -0.353 3.957 4.340 -0.051 0.000 0.210 55 L C 1.491 178.350 176.870 -0.018 0.000 1.076 55 L CA 3.346 58.163 54.840 -0.038 0.000 0.749 55 L CB -0.294 41.722 42.059 -0.072 0.000 0.893 55 L HN 0.184 8.407 8.230 -0.012 0.000 0.432 56 S N -1.234 114.478 115.700 0.020 0.000 2.365 56 S HA -0.406 4.079 4.470 0.025 0.000 0.225 56 S C 2.094 176.711 174.600 0.029 0.000 1.039 56 S CA 3.647 61.873 58.200 0.042 0.000 1.033 56 S CB -0.517 62.751 63.200 0.114 0.000 0.887 56 S HN -0.071 8.261 8.310 0.037 0.000 0.447 57 N N 1.033 119.749 118.700 0.026 0.000 2.188 57 N HA -0.212 4.537 4.740 0.015 0.000 0.184 57 N C 2.618 178.127 175.510 -0.002 0.000 1.018 57 N CA 2.513 55.570 53.050 0.012 0.000 0.858 57 N CB -0.126 38.365 38.487 0.007 0.000 0.989 57 N HN -0.582 7.733 8.380 0.034 0.086 0.426 58 I N -0.604 119.960 120.570 -0.010 0.000 2.286 58 I HA -0.372 3.788 4.170 -0.017 0.000 0.245 58 I C 1.336 177.440 176.117 -0.021 0.000 1.104 58 I CA 3.107 64.395 61.300 -0.020 0.000 1.397 58 I CB 0.152 38.133 38.000 -0.031 0.000 1.072 58 I HN -0.247 7.842 8.210 -0.009 0.115 0.417 59 L N -2.747 118.462 121.223 -0.024 0.000 2.611 59 L HA 0.046 4.370 4.340 -0.026 0.000 0.229 59 L C -0.177 176.683 176.870 -0.016 0.000 1.137 59 L CA -0.502 54.324 54.840 -0.025 0.000 0.901 59 L CB -1.504 40.534 42.059 -0.035 0.000 1.098 59 L HN -0.136 8.080 8.230 -0.023 0.000 0.456 60 N N -2.595 116.100 118.700 -0.009 0.000 2.747 60 N HA -0.443 4.297 4.740 0.000 0.000 0.249 60 N C -1.268 174.243 175.510 0.001 0.000 1.107 60 N CA 1.529 54.577 53.050 -0.004 0.000 0.707 60 N CB -0.788 37.693 38.487 -0.010 0.000 1.054 60 N HN -0.514 7.662 8.380 -0.008 0.199 0.555 61 L N -2.377 118.852 121.223 0.009 0.000 2.421 61 L HA 0.427 4.774 4.340 0.011 0.000 0.267 61 L C -0.217 176.680 176.870 0.045 0.000 1.036 61 L CA -1.551 53.301 54.840 0.020 0.000 0.829 61 L CB 2.747 44.818 42.059 0.019 0.000 1.437 61 L HN -0.027 8.187 8.230 0.009 0.022 0.488 62 S N -1.751 113.985 115.700 0.060 0.000 2.541 62 S HA 0.208 4.737 4.470 0.098 0.000 0.283 62 S C 0.538 175.214 174.600 0.128 0.000 1.196 62 S CA -1.785 56.472 58.200 0.094 0.000 1.062 62 S CB 1.234 64.484 63.200 0.083 0.000 1.009 62 S HN 0.042 8.383 8.310 0.053 0.000 0.502 63 Y N 8.819 129.139 120.300 0.033 0.000 2.256 63 Y HA -0.302 4.270 4.550 0.036 0.000 0.288 63 Y C 0.942 176.878 175.900 0.060 0.000 1.155 63 Y CA 3.474 61.597 58.100 0.038 0.000 1.203 63 Y CB 0.062 38.538 38.460 0.026 0.000 0.980 63 Y HN 0.832 9.269 8.280 0.261 0.000 0.530 64 K N -2.102 118.366 120.400 0.115 0.000 2.097 64 K HA -0.366 3.955 4.320 0.002 0.000 0.205 64 K C 2.064 178.683 176.600 0.032 0.000 1.050 64 K CA 2.846 59.164 56.287 0.052 0.000 0.938 64 K CB -0.597 31.965 32.500 0.104 0.000 0.718 64 K HN -0.566 7.774 8.250 0.196 0.028 0.442 65 Q N -1.324 118.515 119.800 0.065 0.000 2.096 65 Q HA -0.173 4.242 4.340 0.124 0.000 0.197 65 Q C 2.700 178.782 176.000 0.136 0.000 0.964 65 Q CA 2.752 58.620 55.803 0.107 0.000 0.838 65 Q CB -0.358 28.443 28.738 0.105 0.000 0.906 65 Q HN -0.748 7.435 8.270 0.074 0.132 0.444 66 V N 0.664 120.620 119.914 0.069 0.000 2.427 66 V HA -0.490 3.711 4.120 0.134 0.000 0.248 66 V C 1.632 177.797 176.094 0.117 0.000 1.051 66 V CA 4.628 66.977 62.300 0.082 0.000 1.048 66 V CB -0.521 31.306 31.823 0.005 0.000 0.666 66 V HN 0.457 8.669 8.190 0.037 0.000 0.456 67 K N -0.323 120.039 120.400 -0.063 0.000 2.025 67 K HA -0.322 3.991 4.320 -0.012 0.000 0.207 67 K C 2.054 178.727 176.600 0.123 0.000 1.049 67 K CA 3.669 59.924 56.287 -0.054 0.000 0.933 67 K CB -0.261 32.061 32.500 -0.295 0.000 0.714 67 K HN -0.274 7.866 8.250 -0.183 0.000 0.438 68 T N 2.176 116.794 114.554 0.106 0.000 2.746 68 T HA -0.378 4.015 4.350 0.073 0.000 0.267 68 T C 1.672 176.471 174.700 0.165 0.000 1.039 68 T CA 4.325 66.495 62.100 0.116 0.000 1.142 68 T CB -0.258 68.673 68.868 0.105 0.000 0.866 68 T HN -0.534 7.747 8.240 0.068 0.000 0.444 69 W N 3.063 124.405 121.300 0.070 0.000 2.335 69 W HA -0.451 4.231 4.660 0.036 0.000 0.311 69 W C 0.790 177.350 176.519 0.069 0.000 1.213 69 W CA 4.266 61.648 57.345 0.062 0.000 1.274 69 W CB -0.205 29.296 29.460 0.068 0.000 1.148 69 W HN 0.139 8.556 8.180 0.395 0.000 0.498 70 F N -0.396 119.686 119.950 0.220 0.000 2.102 70 F HA -0.536 3.971 4.527 -0.034 0.000 0.298 70 F C 1.858 177.571 175.800 -0.145 0.000 1.105 70 F CA 3.923 61.960 58.000 0.061 0.000 1.239 70 F CB 0.199 39.327 39.000 0.214 0.000 0.991 70 F HN -0.536 8.146 8.300 0.636 0.000 0.474 71 Q N -2.529 117.233 119.800 -0.063 0.000 2.167 71 Q HA -0.401 3.741 4.340 -0.329 0.000 0.202 71 Q C 2.758 178.594 176.000 -0.275 0.000 0.970 71 Q CA 2.592 58.281 55.803 -0.191 0.000 0.855 71 Q CB -0.784 27.940 28.738 -0.024 0.000 0.911 71 Q HN 0.169 8.536 8.270 0.162 0.000 0.438 72 N N 1.163 119.708 118.700 -0.259 0.000 2.106 72 N HA -0.287 4.332 4.740 -0.203 0.000 0.188 72 N C 1.968 177.233 175.510 -0.408 0.000 1.029 72 N CA 3.251 56.135 53.050 -0.276 0.000 0.848 72 N CB -0.188 38.163 38.487 -0.228 0.000 1.007 72 N HN -0.090 8.148 8.380 -0.200 0.022 0.423 73 Q N -1.724 117.716 119.800 -0.602 0.000 2.224 73 Q HA -0.279 3.723 4.340 -0.564 0.000 0.203 73 Q C 2.317 177.965 176.000 -0.586 0.000 0.970 73 Q CA 2.391 57.797 55.803 -0.661 0.000 0.865 73 Q CB -0.431 27.749 28.738 -0.929 0.000 0.922 73 Q HN -0.266 7.595 8.270 -0.682 0.000 0.445 74 R N -1.173 118.936 120.500 -0.651 0.000 2.057 74 R HA -0.184 3.771 4.340 -0.640 0.000 0.229 74 R C 2.523 178.589 176.300 -0.391 0.000 1.136 74 R CA 2.398 58.128 56.100 -0.616 0.000 0.952 74 R CB 0.208 30.050 30.300 -0.764 0.000 0.848 74 R HN -0.111 7.632 8.270 -0.692 0.113 0.430 75 M N -2.168 117.243 119.600 -0.314 0.000 2.562 75 M HA -0.016 4.352 4.480 -0.187 0.000 0.257 75 M C 0.881 177.075 176.300 -0.177 0.000 1.099 75 M CA 3.012 58.190 55.300 -0.204 0.000 1.099 75 M CB -0.003 32.509 32.600 -0.147 0.000 1.427 75 M HN 0.189 8.166 8.290 -0.335 0.111 0.489 76 K N -0.309 119.948 120.400 -0.239 0.000 2.209 76 K HA -0.304 4.021 4.320 -0.189 -0.117 0.204 76 K C 1.920 178.400 176.600 -0.201 0.000 1.048 76 K CA 3.061 59.200 56.287 -0.247 0.000 0.940 76 K CB -1.011 31.271 32.500 -0.362 0.000 0.729 76 K HN -0.255 7.766 8.250 -0.300 0.050 0.451 77 S N -0.466 115.118 115.700 -0.194 0.000 2.428 77 S HA -0.183 4.201 4.470 -0.144 0.000 0.230 77 S C 1.032 175.586 174.600 -0.077 0.000 1.014 77 S CA 2.471 60.585 58.200 -0.142 0.000 0.957 77 S CB -0.106 63.002 63.200 -0.154 0.000 0.784 77 S HN -0.512 7.631 8.310 -0.229 0.029 0.499 78 K N 0.804 121.161 120.400 -0.072 0.000 2.141 78 K HA -0.053 4.251 4.320 -0.027 0.000 0.202 78 K C 1.196 177.803 176.600 0.012 0.000 1.045 78 K CA 1.751 58.017 56.287 -0.034 0.000 0.971 78 K CB 0.956 33.425 32.500 -0.050 0.000 0.795 78 K HN -0.601 7.445 8.250 -0.103 0.143 0.459 79 R N -3.608 116.908 120.500 0.026 0.000 1.966 79 R HA 0.095 4.485 4.340 0.083 0.000 0.191 79 R C -0.822 175.631 176.300 0.254 0.000 1.542 79 R CA 0.935 57.091 56.100 0.094 0.000 1.210 79 R CB 2.979 33.316 30.300 0.061 0.000 1.039 79 R HN -0.053 8.208 8.270 -0.014 0.000 0.476 80 W N -1.980 119.276 121.300 -0.074 0.000 3.265 80 W HA 0.057 4.768 4.660 -0.075 -0.095 0.321 80 W C -2.680 173.790 176.519 -0.082 0.000 1.062 80 W CA -0.259 57.043 57.345 -0.071 0.000 1.059 80 W CB 1.964 31.392 29.460 -0.052 0.000 1.418 80 W HN -0.237 8.007 8.180 0.107 0.000 0.558 81 Q N 1.570 121.083 119.800 -0.478 0.000 2.288 81 Q HA -0.017 4.324 4.340 -0.205 -0.124 0.254 81 Q C -1.315 174.667 176.000 -0.031 0.000 0.932 81 Q CA -0.022 55.610 55.803 -0.285 0.000 0.902 81 Q CB 1.067 29.559 28.738 -0.409 0.000 1.203 81 Q HN -0.116 7.417 8.270 -1.228 0.000 0.415 82 K N 4.512 124.913 120.400 0.003 0.000 2.324 82 K HA 0.214 4.609 4.320 0.125 0.000 0.253 82 K C -0.867 175.756 176.600 0.038 0.000 0.932 82 K CA -1.271 55.056 56.287 0.067 0.000 0.799 82 K CB 1.552 34.095 32.500 0.071 0.000 1.154 82 K HN -0.299 8.149 8.250 -0.050 -0.227 0.425 83 N N 3.266 122.002 118.700 0.059 0.000 2.251 83 N HA -0.121 4.655 4.740 0.061 0.000 0.181 83 N C -0.013 175.532 175.510 0.059 0.000 1.019 83 N CA 1.170 54.257 53.050 0.061 0.000 0.862 83 N CB 1.033 39.560 38.487 0.067 0.000 0.992 83 N HN 0.255 8.681 8.380 0.076 0.000 0.429 84 N N 0.000 118.732 118.700 0.053 0.000 1.763 84 N HA 0.000 4.765 4.740 0.042 0.000 0.220 84 N CA 0.000 53.077 53.050 0.045 0.000 0.885 84 N CB 0.000 38.513 38.487 0.043 0.000 1.341 84 N HN 0.000 8.414 8.380 0.057 0.000 0.667