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 1jdq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSHHHHHHS SGLVPRGSHM AKYQVTKTLD VRGEVCPVPD VETKRALQNM DATA SEQUENCE KPGEILEVWI DYPMSKERIP ETVKKLGHEV LEIEEVGPSE WKIYIKVK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 1 G C 0.000 174.880 174.900 -0.033 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 2 S N -0.343 115.343 115.700 -0.025 0.000 2.648 2 S HA 0.232 4.681 4.470 -0.034 0.000 0.270 2 S C -0.578 174.026 174.600 0.007 0.000 1.080 2 S CA -0.058 58.122 58.200 -0.033 0.000 1.159 2 S CB 1.037 64.194 63.200 -0.073 0.000 1.091 2 S HN -0.208 8.093 8.310 -0.015 0.000 0.605 3 S N 1.716 117.432 115.700 0.027 0.000 2.465 3 S HA 0.104 4.609 4.470 0.059 0.000 0.279 3 S C -0.492 174.203 174.600 0.158 0.000 1.201 3 S CA 0.744 58.983 58.200 0.064 0.000 1.053 3 S CB 0.027 63.251 63.200 0.040 0.000 0.953 3 S HN -0.262 8.057 8.310 0.015 0.000 0.488 4 H N 6.271 125.359 119.070 0.031 0.000 2.602 4 H HA 0.189 4.728 4.556 -0.029 0.000 0.222 4 H C -1.021 174.267 175.328 -0.067 0.000 0.886 4 H CA 0.664 56.722 56.048 0.017 0.000 1.008 4 H CB 1.215 31.043 29.762 0.109 0.000 1.380 4 H HN 0.598 9.008 8.280 0.215 0.000 0.417 5 H N -2.580 116.531 119.070 0.069 0.000 3.471 5 H HA 0.203 4.742 4.556 -0.028 0.000 0.318 5 H C -0.803 174.468 175.328 -0.094 0.000 1.676 5 H CA -0.580 55.473 56.048 0.007 0.000 1.293 5 H CB 2.508 32.344 29.762 0.124 0.000 1.738 5 H HN -0.255 8.174 8.280 0.248 0.000 0.690 6 H N -0.551 118.519 119.070 -0.000 0.000 2.801 6 H HA -0.042 4.551 4.556 0.062 0.000 0.377 6 H C -0.253 174.851 175.328 -0.374 0.000 1.304 6 H CA 0.835 56.829 56.048 -0.090 0.000 1.451 6 H CB 0.720 30.451 29.762 -0.052 0.000 1.474 6 H HN 0.146 8.824 8.280 0.663 0.000 0.620 7 H N 0.980 119.945 119.070 -0.175 0.000 3.004 7 H HA -0.035 4.352 4.556 -0.282 0.000 0.267 7 H C -0.521 174.655 175.328 -0.254 0.000 1.165 7 H CA 0.503 56.428 56.048 -0.205 0.000 1.450 7 H CB -0.823 28.953 29.762 0.023 0.000 1.488 7 H HN 0.239 8.711 8.280 0.320 0.000 0.478 8 H N 2.112 120.959 119.070 -0.371 0.000 2.637 8 H HA 0.292 4.800 4.556 -0.080 0.000 0.245 8 H C -0.736 174.422 175.328 -0.284 0.000 1.190 8 H CA -1.493 54.414 56.048 -0.234 0.000 0.934 8 H CB -0.342 29.322 29.762 -0.163 0.000 1.950 8 H HN -0.120 7.447 8.280 -1.188 0.000 0.614 9 H N 2.406 121.627 119.070 0.251 0.000 2.283 9 H HA 0.028 4.669 4.556 0.142 0.000 0.323 9 H C 1.265 176.651 175.328 0.095 0.000 1.088 9 H CA 0.258 56.395 56.048 0.147 0.000 1.511 9 H CB 0.030 29.846 29.762 0.090 0.000 1.473 9 H HN -0.064 8.086 8.280 -0.217 0.000 0.564 10 S N 0.938 116.789 115.700 0.252 0.000 4.120 10 S HA 0.082 4.624 4.470 0.119 0.000 0.196 10 S C -0.137 174.533 174.600 0.118 0.000 1.447 10 S CA -0.092 58.196 58.200 0.148 0.000 0.939 10 S CB -1.415 61.860 63.200 0.126 0.000 1.496 10 S HN 0.183 8.694 8.310 0.336 0.000 0.460 11 S N 3.420 119.178 115.700 0.098 0.000 2.294 11 S HA -0.059 4.461 4.470 0.083 0.000 0.203 11 S C 1.054 175.684 174.600 0.051 0.000 1.022 11 S CA 0.969 59.213 58.200 0.074 0.000 0.955 11 S CB -0.032 63.206 63.200 0.063 0.000 0.943 11 S HN -0.306 8.008 8.310 0.097 0.054 0.472 12 G N 1.234 110.058 108.800 0.039 0.000 2.539 12 G HA2 0.073 4.048 3.960 0.024 0.000 0.258 12 G HA3 0.073 4.046 3.960 0.022 0.000 0.258 12 G C -1.338 173.577 174.900 0.026 0.000 1.202 12 G CA -0.833 44.283 45.100 0.027 0.000 0.851 12 G HN -0.093 8.221 8.290 0.039 0.000 0.556 13 L N 1.631 122.865 121.223 0.017 0.000 2.536 13 L HA 0.052 4.401 4.340 0.014 0.000 0.282 13 L C 0.039 176.916 176.870 0.012 0.000 1.174 13 L CA -0.239 54.608 54.840 0.012 0.000 0.989 13 L CB -1.201 40.861 42.059 0.005 0.000 1.311 13 L HN 0.073 8.312 8.230 0.014 0.000 0.455 14 V N 5.361 125.285 119.914 0.017 0.000 2.432 14 V HA 0.348 4.477 4.120 0.014 0.000 0.271 14 V C -0.857 175.245 176.094 0.013 0.000 1.046 14 V CA -2.285 60.024 62.300 0.016 0.000 0.945 14 V CB 0.406 32.242 31.823 0.022 0.000 0.992 14 V HN -0.317 7.886 8.190 0.021 0.000 0.471 15 P HA 0.127 4.551 4.420 0.007 0.000 0.255 15 P C -0.528 176.781 177.300 0.015 0.000 1.427 15 P CA -0.039 63.066 63.100 0.009 0.000 0.863 15 P CB 0.325 32.029 31.700 0.007 0.000 1.444 16 R N -0.342 120.170 120.500 0.019 0.000 2.541 16 R HA -0.039 4.315 4.340 0.024 0.000 0.245 16 R C 0.183 176.502 176.300 0.032 0.000 1.154 16 R CA -0.273 55.842 56.100 0.025 0.000 1.179 16 R CB -0.649 29.666 30.300 0.025 0.000 1.189 16 R HN -0.330 7.830 8.270 0.019 0.121 0.526 17 G N -0.137 108.680 108.800 0.029 0.000 2.428 17 G HA2 -0.112 3.873 3.960 0.042 0.000 0.290 17 G HA3 -0.112 3.865 3.960 0.029 0.000 0.290 17 G C -0.311 174.620 174.900 0.050 0.000 0.996 17 G CA 0.090 45.212 45.100 0.037 0.000 1.406 17 G HN -0.084 8.093 8.290 0.022 0.126 0.445 18 S N 4.786 120.528 115.700 0.070 0.000 2.423 18 S HA -0.041 4.493 4.470 0.106 0.000 0.244 18 S C 1.349 176.036 174.600 0.145 0.000 1.267 18 S CA -0.282 57.984 58.200 0.110 0.000 0.988 18 S CB 0.949 64.212 63.200 0.106 0.000 0.978 18 S HN -0.187 8.162 8.310 0.065 0.000 0.506 19 H N 0.314 119.400 119.070 0.027 0.000 2.253 19 H HA -0.217 4.354 4.556 0.024 0.000 0.296 19 H C 0.929 176.275 175.328 0.031 0.000 1.074 19 H CA 2.236 58.301 56.048 0.029 0.000 1.263 19 H CB 0.304 30.086 29.762 0.035 0.000 1.363 19 H HN 0.128 8.605 8.280 0.329 0.000 0.489 20 M N -1.090 118.617 119.600 0.178 0.000 2.184 20 M HA -0.064 4.464 4.480 0.080 0.000 0.351 20 M C -0.353 176.002 176.300 0.091 0.000 1.395 20 M CA -0.706 54.660 55.300 0.111 0.000 1.117 20 M CB -0.033 32.640 32.600 0.122 0.000 1.708 20 M HN -0.345 8.069 8.290 0.206 0.000 0.468 21 A N 4.643 127.509 122.820 0.076 0.000 2.388 21 A HA 0.073 4.452 4.320 0.099 0.000 0.257 21 A C 0.339 178.031 177.584 0.180 0.000 1.095 21 A CA -0.148 51.969 52.037 0.134 0.000 0.791 21 A CB 0.784 19.922 19.000 0.231 0.000 1.029 21 A HN 0.226 8.391 8.150 0.026 0.000 0.489 22 K N 4.010 124.487 120.400 0.128 0.000 2.278 22 K HA 0.031 4.437 4.320 0.143 0.000 0.237 22 K C -0.713 175.957 176.600 0.117 0.000 1.229 22 K CA -0.384 55.974 56.287 0.118 0.000 1.155 22 K CB -2.391 30.147 32.500 0.064 0.000 1.590 22 K HN 0.272 8.573 8.250 0.084 0.000 0.290 23 Y N 1.214 121.538 120.300 0.040 0.000 2.296 23 Y HA -0.084 4.483 4.550 0.029 0.000 0.343 23 Y C 1.555 177.502 175.900 0.079 0.000 1.292 23 Y CA 0.145 58.275 58.100 0.050 0.000 1.490 23 Y CB 0.866 39.355 38.460 0.049 0.000 1.359 23 Y HN -0.602 7.871 8.280 0.398 0.046 0.599 24 Q N 1.784 121.698 119.800 0.191 0.000 3.247 24 Q HA 0.044 4.450 4.340 0.110 0.000 0.326 24 Q C -1.313 174.789 176.000 0.171 0.000 1.402 24 Q CA -0.301 55.584 55.803 0.137 0.000 0.994 24 Q CB -1.707 27.079 28.738 0.079 0.000 1.647 24 Q HN 0.291 8.658 8.270 0.160 0.000 0.523 25 V N 1.314 121.342 119.914 0.191 0.000 2.732 25 V HA -0.083 4.130 4.120 0.156 0.000 0.297 25 V C 0.235 176.380 176.094 0.084 0.000 1.060 25 V CA -0.001 62.389 62.300 0.151 0.000 1.038 25 V CB 0.913 32.832 31.823 0.160 0.000 1.003 25 V HN -0.389 7.862 8.190 0.207 0.063 0.481 26 T N 6.954 121.541 114.554 0.056 0.000 3.031 26 T HA 0.022 4.397 4.350 0.041 0.000 0.236 26 T C -0.388 174.321 174.700 0.014 0.000 1.005 26 T CA 1.368 63.489 62.100 0.036 0.000 1.230 26 T CB 0.708 69.596 68.868 0.034 0.000 0.913 26 T HN 0.429 8.591 8.240 0.055 0.111 0.419 27 K N 0.508 120.908 120.400 -0.001 0.000 2.306 27 K HA 0.492 4.802 4.320 -0.016 0.000 0.236 27 K C -1.743 174.830 176.600 -0.044 0.000 1.013 27 K CA -1.251 55.026 56.287 -0.017 0.000 0.857 27 K CB 2.916 35.409 32.500 -0.012 0.000 1.214 27 K HN -0.459 7.793 8.250 0.003 0.000 0.449 28 T N 1.305 115.829 114.554 -0.050 0.000 2.921 28 T HA 0.190 4.568 4.350 -0.104 -0.091 0.297 28 T C -2.009 172.662 174.700 -0.048 0.000 1.013 28 T CA -0.188 61.868 62.100 -0.073 0.000 0.990 28 T CB 1.407 70.224 68.868 -0.084 0.000 1.023 28 T HN 0.108 8.326 8.240 -0.038 0.000 0.447 29 L N 7.840 129.036 121.223 -0.045 0.000 2.276 29 L HA 0.352 4.685 4.340 -0.012 0.000 0.286 29 L C -2.233 174.643 176.870 0.011 0.000 1.024 29 L CA -0.970 53.859 54.840 -0.019 0.000 0.826 29 L CB 2.756 44.801 42.059 -0.024 0.000 1.211 29 L HN 0.637 8.693 8.230 -0.069 0.133 0.422 30 D N 5.809 126.225 120.400 0.027 0.000 2.492 30 D HA 0.366 5.228 4.640 0.128 -0.146 0.248 30 D C -0.215 176.127 176.300 0.070 0.000 1.101 30 D CA -1.410 52.636 54.000 0.077 0.000 0.840 30 D CB 1.958 42.793 40.800 0.058 0.000 1.209 30 D HN 0.053 8.430 8.370 0.013 0.000 0.524 31 V N 0.962 120.926 119.914 0.084 0.000 2.727 31 V HA 0.087 4.253 4.120 0.077 0.000 0.336 31 V C -0.039 176.120 176.094 0.109 0.000 1.228 31 V CA -0.771 61.581 62.300 0.087 0.000 1.270 31 V CB -0.571 31.312 31.823 0.100 0.000 1.486 31 V HN -0.239 8.006 8.190 0.091 0.000 0.638 32 R N 1.557 122.133 120.500 0.126 0.000 2.150 32 R HA -0.148 4.261 4.340 0.115 0.000 0.197 32 R C 1.115 177.466 176.300 0.086 0.000 1.084 32 R CA 1.138 57.316 56.100 0.130 0.000 0.998 32 R CB -0.107 30.311 30.300 0.197 0.000 0.737 32 R HN -0.221 8.129 8.270 0.133 0.000 0.503 33 G N 0.915 109.758 108.800 0.073 0.000 2.821 33 G HA2 0.015 4.000 3.960 0.042 0.000 0.289 33 G HA3 0.015 4.000 3.960 0.041 0.000 0.289 33 G C -0.677 174.247 174.900 0.040 0.000 0.771 33 G CA -0.639 44.489 45.100 0.047 0.000 1.908 33 G HN -0.087 8.252 8.290 0.082 0.000 0.539 34 E N 3.704 123.929 120.200 0.042 0.000 2.345 34 E HA 0.030 4.401 4.350 0.035 0.000 0.259 34 E C -0.859 175.755 176.600 0.023 0.000 1.117 34 E CA -0.601 55.821 56.400 0.036 0.000 0.913 34 E CB 0.845 30.572 29.700 0.045 0.000 1.057 34 E HN -0.597 7.763 8.360 0.047 0.028 0.432 35 V N -1.225 118.700 119.914 0.018 0.000 5.259 35 V HA 0.034 4.160 4.120 0.010 0.000 0.124 35 V C -0.395 175.705 176.094 0.010 0.000 0.982 35 V CA 0.040 62.347 62.300 0.012 0.000 1.320 35 V CB 0.510 32.338 31.823 0.009 0.000 2.066 35 V HN 0.407 8.609 8.190 0.021 0.000 0.512 36 C N 0.089 119.395 119.300 0.009 0.000 2.705 36 C HA 0.236 4.700 4.460 0.006 0.000 0.382 36 C C -0.043 174.953 174.990 0.010 0.000 1.322 36 C CA -2.642 56.381 59.018 0.008 0.000 2.290 36 C CB -0.535 27.210 27.740 0.007 0.000 2.650 36 C HN -0.254 7.982 8.230 0.010 0.000 0.695 37 P HA -0.039 4.388 4.420 0.012 0.000 0.256 37 P C -0.504 176.804 177.300 0.014 0.000 1.335 37 P CA 0.154 63.260 63.100 0.010 0.000 0.808 37 P CB 0.132 31.836 31.700 0.006 0.000 1.305 38 V N 1.097 121.019 119.914 0.014 0.000 2.270 38 V HA -0.240 3.887 4.120 0.012 0.000 0.245 38 V C -0.294 175.811 176.094 0.019 0.000 1.043 38 V CA 5.496 67.804 62.300 0.014 0.000 1.014 38 V CB -2.628 29.202 31.823 0.012 0.000 0.645 38 V HN 0.064 8.132 8.190 0.013 0.129 0.447 39 P HA -0.207 4.230 4.420 0.028 0.000 0.218 39 P C 1.308 178.632 177.300 0.040 0.000 1.146 39 P CA 2.902 66.022 63.100 0.033 0.000 0.813 39 P CB -0.480 31.245 31.700 0.041 0.000 0.778 40 D N -3.493 116.930 120.400 0.038 0.000 2.097 40 D HA -0.301 4.373 4.640 0.057 0.000 0.195 40 D C 2.166 178.486 176.300 0.033 0.000 0.989 40 D CA 4.300 58.324 54.000 0.040 0.000 0.827 40 D CB -0.118 40.699 40.800 0.028 0.000 0.966 40 D HN 0.321 8.679 8.370 0.031 0.031 0.456 41 V N -1.122 118.806 119.914 0.024 0.000 2.759 41 V HA -0.431 3.701 4.120 0.020 0.000 0.256 41 V C 1.313 177.420 176.094 0.021 0.000 1.080 41 V CA 3.039 65.350 62.300 0.020 0.000 1.101 41 V CB -0.221 31.610 31.823 0.015 0.000 0.698 41 V HN -0.776 7.427 8.190 0.022 0.000 0.477 42 E N 0.433 120.647 120.200 0.023 0.000 2.015 42 E HA -0.336 4.023 4.350 0.016 0.000 0.191 42 E C 2.059 178.673 176.600 0.022 0.000 0.991 42 E CA 3.204 59.617 56.400 0.020 0.000 0.802 42 E CB -0.213 29.499 29.700 0.020 0.000 0.759 42 E HN -0.523 7.691 8.360 0.025 0.161 0.447 43 T N 0.550 115.122 114.554 0.030 0.000 2.803 43 T HA -0.370 3.994 4.350 0.024 0.000 0.269 43 T C 1.957 176.675 174.700 0.031 0.000 1.052 43 T CA 3.617 65.736 62.100 0.033 0.000 1.136 43 T CB -0.299 68.599 68.868 0.050 0.000 0.864 43 T HN -0.562 7.700 8.240 0.036 0.000 0.467 44 K N -1.312 119.106 120.400 0.030 0.000 2.063 44 K HA -0.347 3.991 4.320 0.029 0.000 0.208 44 K C 2.167 178.779 176.600 0.020 0.000 1.048 44 K CA 3.408 59.711 56.287 0.026 0.000 0.928 44 K CB -0.387 32.127 32.500 0.023 0.000 0.713 44 K HN -0.618 7.631 8.250 0.032 0.020 0.442 45 R N -1.293 119.218 120.500 0.018 0.000 2.120 45 R HA -0.248 4.100 4.340 0.013 0.000 0.234 45 R C 1.920 178.228 176.300 0.014 0.000 1.123 45 R CA 2.855 58.964 56.100 0.014 0.000 0.975 45 R CB -0.714 29.593 30.300 0.012 0.000 0.866 45 R HN -0.371 7.808 8.270 0.018 0.102 0.446 46 A N -0.784 122.045 122.820 0.015 0.000 1.865 46 A HA -0.276 4.051 4.320 0.012 0.000 0.217 46 A C 1.420 179.014 177.584 0.016 0.000 1.191 46 A CA 2.993 55.038 52.037 0.014 0.000 0.623 46 A CB -0.633 18.375 19.000 0.014 0.000 0.826 46 A HN -0.717 7.303 8.150 0.017 0.140 0.444 47 L N -4.830 116.405 121.223 0.019 0.000 2.131 47 L HA -0.227 4.125 4.340 0.020 0.000 0.206 47 L C 2.734 179.614 176.870 0.017 0.000 1.087 47 L CA 1.732 56.584 54.840 0.020 0.000 0.767 47 L CB -1.307 40.766 42.059 0.024 0.000 0.917 47 L HN -0.734 7.509 8.230 0.021 0.000 0.441 48 Q N -0.754 119.056 119.800 0.016 0.000 2.167 48 Q HA -0.249 4.099 4.340 0.013 0.000 0.202 48 Q C 0.663 176.670 176.000 0.011 0.000 0.970 48 Q CA 2.433 58.244 55.803 0.013 0.000 0.855 48 Q CB 0.519 29.264 28.738 0.013 0.000 0.911 48 Q HN -0.118 8.162 8.270 0.017 0.000 0.438 49 N N 0.040 118.747 118.700 0.012 0.000 2.791 49 N HA 0.203 4.949 4.740 0.009 0.000 0.265 49 N C -1.798 173.719 175.510 0.011 0.000 1.580 49 N CA -0.387 52.670 53.050 0.010 0.000 0.809 49 N CB 1.233 39.725 38.487 0.009 0.000 1.178 49 N HN -0.199 8.064 8.380 0.013 0.124 0.499 50 M N 1.244 120.851 119.600 0.012 0.000 2.235 50 M HA 0.127 4.668 4.480 0.014 -0.052 0.351 50 M C 0.025 176.333 176.300 0.013 0.000 1.178 50 M CA 0.481 55.789 55.300 0.013 0.000 1.143 50 M CB 0.589 33.198 32.600 0.015 0.000 1.530 50 M HN -0.220 8.077 8.290 0.011 0.000 0.461 51 K N 3.377 123.786 120.400 0.014 0.000 2.098 51 K HA 0.347 4.674 4.320 0.012 0.000 0.261 51 K C -0.681 175.928 176.600 0.016 0.000 0.987 51 K CA -2.368 53.927 56.287 0.014 0.000 0.916 51 K CB 0.613 33.122 32.500 0.014 0.000 1.039 51 K HN 0.095 8.354 8.250 0.015 0.000 0.455 52 P HA -0.231 4.198 4.420 0.014 0.000 0.207 52 P C 0.143 177.455 177.300 0.021 0.000 0.954 52 P CA 1.574 64.684 63.100 0.016 0.000 0.990 52 P CB 0.126 31.834 31.700 0.014 0.000 0.721 53 G N -2.506 106.308 108.800 0.024 0.000 4.198 53 G HA2 0.015 4.328 3.960 0.034 0.000 0.282 53 G HA3 0.015 3.994 3.960 0.031 0.000 0.282 53 G C -1.139 173.783 174.900 0.036 0.000 1.262 53 G CA -0.857 44.261 45.100 0.031 0.000 1.473 53 G HN -0.148 8.154 8.290 0.021 0.000 0.624 54 E N 0.257 120.478 120.200 0.035 0.000 2.283 54 E HA 0.061 4.433 4.350 0.036 0.000 0.267 54 E C -1.598 175.030 176.600 0.046 0.000 1.045 54 E CA -1.453 54.969 56.400 0.036 0.000 0.884 54 E CB 2.386 32.102 29.700 0.026 0.000 1.106 54 E HN -0.642 7.677 8.360 0.031 0.060 0.408 55 I N 0.556 121.155 120.570 0.049 0.000 2.500 55 I HA 0.112 4.429 4.170 0.064 -0.109 0.286 55 I C -1.506 174.629 176.117 0.030 0.000 1.063 55 I CA -0.432 60.905 61.300 0.062 0.000 1.062 55 I CB 1.801 39.862 38.000 0.103 0.000 1.223 55 I HN -0.072 8.163 8.210 0.042 0.000 0.435 56 L N 6.550 127.774 121.223 0.001 0.000 2.301 56 L HA 0.814 5.354 4.340 -0.046 -0.228 0.264 56 L C -1.576 175.206 176.870 -0.147 0.000 1.016 56 L CA -1.918 52.892 54.840 -0.050 0.000 0.821 56 L CB 5.096 47.134 42.059 -0.035 0.000 1.346 56 L HN 0.647 8.886 8.230 0.014 0.000 0.429 57 E N -0.440 119.636 120.200 -0.208 0.000 2.249 57 E HA 0.409 4.407 4.350 -0.586 0.000 0.263 57 E C -1.437 175.047 176.600 -0.194 0.000 0.950 57 E CA -1.771 54.402 56.400 -0.378 0.000 0.827 57 E CB 3.528 32.964 29.700 -0.439 0.000 1.220 57 E HN -0.125 8.150 8.360 -0.141 0.000 0.411 58 V N 2.187 122.003 119.914 -0.163 0.000 2.532 58 V HA 0.451 4.760 4.120 -0.040 -0.213 0.294 58 V C -2.078 174.048 176.094 0.053 0.000 1.036 58 V CA -0.821 61.447 62.300 -0.054 0.000 0.876 58 V CB 2.161 33.935 31.823 -0.081 0.000 1.012 58 V HN 0.297 8.333 8.190 -0.257 0.000 0.432 59 W N 10.163 131.391 121.300 -0.121 0.000 2.391 59 W HA 0.479 5.109 4.660 -0.051 0.000 0.312 59 W C -1.950 174.508 176.519 -0.101 0.000 1.003 59 W CA -0.378 56.919 57.345 -0.081 0.000 1.375 59 W CB 1.851 31.276 29.460 -0.059 0.000 1.253 59 W HN 0.488 8.757 8.180 0.149 0.000 0.416 60 I N 0.263 120.656 120.570 -0.294 0.000 3.437 60 I HA 0.313 4.376 4.170 -0.179 0.000 0.319 60 I C -1.857 174.029 176.117 -0.385 0.000 1.259 60 I CA -1.501 59.621 61.300 -0.296 0.000 0.927 60 I CB 2.554 40.315 38.000 -0.399 0.000 1.322 60 I HN -0.334 7.637 8.210 -0.399 0.000 0.473 61 D N -0.734 119.523 120.400 -0.239 0.000 2.369 61 D HA -0.083 4.361 4.640 -0.570 -0.146 0.211 61 D C -1.642 174.570 176.300 -0.146 0.000 1.077 61 D CA 0.484 54.296 54.000 -0.312 0.000 0.842 61 D CB 1.389 42.056 40.800 -0.221 0.000 0.947 61 D HN 0.436 8.757 8.370 -0.080 0.000 0.509 62 Y N -7.164 113.080 120.300 -0.094 0.000 2.524 62 Y HA 0.339 4.974 4.550 0.141 0.000 0.347 62 Y C -2.371 173.595 175.900 0.110 0.000 1.005 62 Y CA -4.858 53.273 58.100 0.051 0.000 1.025 62 Y CB 0.777 39.246 38.460 0.014 0.000 1.275 62 Y HN -1.035 7.017 8.280 -0.285 0.057 0.460 63 P HA 0.063 4.487 4.420 0.007 0.000 0.273 63 P C -0.780 176.552 177.300 0.052 0.000 1.319 63 P CA -0.425 62.718 63.100 0.072 0.000 0.885 63 P CB 0.116 31.879 31.700 0.104 0.000 1.015 64 M N 6.452 126.003 119.600 -0.082 0.000 2.460 64 M HA -0.335 4.209 4.480 0.107 0.000 0.263 64 M C 1.152 177.474 176.300 0.036 0.000 1.071 64 M CA 2.099 57.393 55.300 -0.011 0.000 1.096 64 M CB -0.177 32.368 32.600 -0.090 0.000 1.408 64 M HN 0.179 8.363 8.290 -0.177 0.000 0.463 65 S N -1.276 114.436 115.700 0.020 0.000 2.493 65 S HA -0.293 4.195 4.470 0.030 0.000 0.243 65 S C 1.101 175.729 174.600 0.047 0.000 0.991 65 S CA 2.702 60.920 58.200 0.030 0.000 0.957 65 S CB -1.385 61.825 63.200 0.016 0.000 0.756 65 S HN 0.326 8.593 8.310 0.001 0.044 0.521 66 K N 1.178 121.616 120.400 0.063 0.000 2.063 66 K HA -0.230 4.122 4.320 0.055 0.000 0.208 66 K C 1.997 178.633 176.600 0.059 0.000 1.048 66 K CA 2.634 58.961 56.287 0.067 0.000 0.928 66 K CB -0.624 31.930 32.500 0.090 0.000 0.713 66 K HN -0.536 7.675 8.250 0.075 0.084 0.442 67 E N -2.023 118.215 120.200 0.064 0.000 2.318 67 E HA -0.046 4.332 4.350 0.047 0.000 0.193 67 E C 1.818 178.445 176.600 0.046 0.000 0.998 67 E CA 1.986 58.417 56.400 0.052 0.000 0.859 67 E CB 0.141 29.875 29.700 0.056 0.000 0.812 67 E HN -0.526 7.879 8.360 0.075 0.000 0.492 68 R N -0.041 120.487 120.500 0.047 0.000 2.081 68 R HA -0.289 4.074 4.340 0.039 0.000 0.235 68 R C 2.212 178.544 176.300 0.053 0.000 1.131 68 R CA 3.239 59.366 56.100 0.045 0.000 0.960 68 R CB -0.488 29.838 30.300 0.043 0.000 0.856 68 R HN -0.850 7.330 8.270 0.050 0.120 0.436 69 I N 0.299 120.906 120.570 0.062 0.000 2.091 69 I HA -0.267 3.967 4.170 0.107 0.000 0.239 69 I C -0.683 175.464 176.117 0.050 0.000 1.061 69 I CA 6.001 67.347 61.300 0.077 0.000 1.317 69 I CB -2.416 35.633 38.000 0.082 0.000 1.031 69 I HN 0.107 8.352 8.210 0.058 0.000 0.401 70 P HA -0.256 4.178 4.420 0.022 0.000 0.216 70 P C 1.921 179.232 177.300 0.018 0.000 1.150 70 P CA 3.003 66.118 63.100 0.026 0.000 0.843 70 P CB -0.502 31.213 31.700 0.026 0.000 0.787 71 E N -1.892 118.321 120.200 0.022 0.000 2.008 71 E HA -0.223 4.135 4.350 0.013 0.000 0.191 71 E C 2.261 178.867 176.600 0.009 0.000 0.986 71 E CA 3.049 59.459 56.400 0.016 0.000 0.807 71 E CB -0.336 29.376 29.700 0.021 0.000 0.766 71 E HN -0.678 7.685 8.360 0.029 0.015 0.450 72 T N 1.938 116.500 114.554 0.014 0.000 2.803 72 T HA -0.378 3.973 4.350 0.001 0.000 0.269 72 T C 1.657 176.339 174.700 -0.031 0.000 1.052 72 T CA 4.282 66.383 62.100 0.001 0.000 1.136 72 T CB -0.364 68.517 68.868 0.022 0.000 0.864 72 T HN -0.160 8.096 8.240 0.026 0.000 0.467 73 V N 0.203 120.100 119.914 -0.029 0.000 2.667 73 V HA -0.243 3.922 4.120 -0.103 -0.106 0.252 73 V C 1.173 177.245 176.094 -0.035 0.000 1.065 73 V CA 2.175 64.442 62.300 -0.054 0.000 1.083 73 V CB -0.139 31.665 31.823 -0.032 0.000 0.692 73 V HN 0.083 8.243 8.190 -0.005 0.027 0.468 74 K N 0.265 120.654 120.400 -0.017 0.000 2.063 74 K HA -0.258 4.055 4.320 -0.011 0.000 0.208 74 K C 1.299 177.890 176.600 -0.016 0.000 1.048 74 K CA 2.651 58.931 56.287 -0.012 0.000 0.928 74 K CB 0.123 32.621 32.500 -0.003 0.000 0.713 74 K HN -0.258 7.844 8.250 -0.010 0.142 0.442 75 K N -2.868 117.521 120.400 -0.018 0.000 2.118 75 K HA -0.033 4.279 4.320 -0.014 0.000 0.214 75 K C 1.645 178.227 176.600 -0.031 0.000 1.023 75 K CA 2.068 58.344 56.287 -0.018 0.000 0.948 75 K CB 0.520 33.014 32.500 -0.011 0.000 0.851 75 K HN -0.643 7.592 8.250 -0.017 0.005 0.455 76 L N -4.725 116.472 121.223 -0.043 0.000 2.597 76 L HA 0.364 4.671 4.340 -0.055 0.000 0.188 76 L C 1.496 178.291 176.870 -0.125 0.000 1.333 76 L CA 1.003 55.803 54.840 -0.067 0.000 1.543 76 L CB 0.015 42.041 42.059 -0.055 0.000 1.504 76 L HN -0.251 7.957 8.230 -0.036 0.000 0.813 77 G N -4.937 103.743 108.800 -0.199 0.000 2.704 77 G HA2 0.225 4.008 3.960 -0.295 0.000 0.151 77 G HA3 0.225 3.783 3.960 -0.671 0.000 0.151 77 G C -2.102 172.566 174.900 -0.387 0.000 1.372 77 G CA 0.431 45.282 45.100 -0.416 0.000 0.765 77 G HN -0.016 8.183 8.290 -0.151 0.000 0.680 78 H N -2.367 116.709 119.070 0.011 0.000 3.016 78 H HA 0.304 4.867 4.556 0.012 0.000 0.362 78 H C -0.546 174.791 175.328 0.016 0.000 1.233 78 H CA -1.836 54.219 56.048 0.012 0.000 1.124 78 H CB 2.220 31.988 29.762 0.009 0.000 1.850 78 H HN -0.318 7.651 8.280 -0.517 0.000 0.549 79 E N 2.029 122.331 120.200 0.170 0.000 2.464 79 E HA 0.148 4.649 4.350 0.112 -0.083 0.260 79 E C -1.804 174.852 176.600 0.093 0.000 1.318 79 E CA -0.933 55.534 56.400 0.112 0.000 1.571 79 E CB -0.812 28.932 29.700 0.073 0.000 1.525 79 E HN 0.599 9.054 8.360 0.159 0.000 0.449 80 V N 3.055 123.026 119.914 0.096 0.000 2.383 80 V HA 0.141 4.271 4.120 0.016 0.000 0.275 80 V C -1.467 174.641 176.094 0.023 0.000 1.036 80 V CA -0.981 61.329 62.300 0.017 0.000 0.889 80 V CB 0.719 32.480 31.823 -0.103 0.000 0.985 80 V HN -0.150 8.068 8.190 0.171 0.074 0.459 81 L N 4.735 125.964 121.223 0.011 0.000 2.815 81 L HA 0.519 4.864 4.340 0.008 0.000 0.241 81 L C -0.760 176.035 176.870 -0.126 0.000 1.047 81 L CA 0.196 55.026 54.840 -0.017 0.000 0.939 81 L CB 1.629 43.701 42.059 0.021 0.000 1.490 81 L HN 0.206 8.448 8.230 0.020 0.000 0.510 82 E N -2.346 117.786 120.200 -0.114 0.000 2.372 82 E HA 0.219 4.447 4.350 -0.204 0.000 0.279 82 E C -2.626 173.936 176.600 -0.063 0.000 0.946 82 E CA -0.297 55.980 56.400 -0.206 0.000 0.769 82 E CB 3.569 32.926 29.700 -0.572 0.000 1.230 82 E HN -0.785 7.569 8.360 -0.010 0.000 0.442 83 I N 2.082 122.601 120.570 -0.085 0.000 2.656 83 I HA 0.381 4.563 4.170 0.020 0.000 0.292 83 I C -1.304 174.782 176.117 -0.051 0.000 1.144 83 I CA -0.247 61.028 61.300 -0.042 0.000 1.038 83 I CB 3.360 41.314 38.000 -0.077 0.000 1.244 83 I HN 0.347 8.481 8.210 -0.128 0.000 0.420 84 E N 5.675 125.870 120.200 -0.008 0.000 2.449 84 E HA 0.390 4.716 4.350 -0.039 0.000 0.278 84 E C -2.368 174.251 176.600 0.033 0.000 1.059 84 E CA -1.316 55.085 56.400 0.002 0.000 0.854 84 E CB 3.547 33.272 29.700 0.041 0.000 1.465 84 E HN 0.794 9.171 8.360 0.027 0.000 0.462 85 E N -1.527 118.716 120.200 0.072 0.000 2.410 85 E HA 0.201 4.715 4.350 0.273 0.000 0.269 85 E C -1.441 175.270 176.600 0.185 0.000 0.937 85 E CA -1.437 55.073 56.400 0.185 0.000 0.793 85 E CB 2.399 32.197 29.700 0.163 0.000 1.314 85 E HN 0.184 8.581 8.360 0.062 0.000 0.447 86 V N -1.629 118.397 119.914 0.187 0.000 3.278 86 V HA 0.173 4.390 4.120 0.161 0.000 0.215 86 V C 0.392 176.543 176.094 0.096 0.000 1.287 86 V CA -0.167 62.212 62.300 0.131 0.000 1.302 86 V CB 1.336 33.218 31.823 0.098 0.000 1.228 86 V HN -0.114 8.234 8.190 0.263 0.000 0.523 87 G N -1.849 106.965 108.800 0.024 0.000 3.211 87 G HA2 0.481 4.468 3.960 0.044 0.000 0.167 87 G HA3 0.481 4.570 3.960 -0.037 -0.152 0.167 87 G C -2.766 172.132 174.900 -0.004 0.000 1.212 87 G CA -1.022 44.080 45.100 0.004 0.000 0.928 87 G HN -0.553 7.704 8.290 -0.055 0.000 0.607 88 P HA -0.047 4.398 4.420 0.042 0.000 0.205 88 P C 0.760 177.944 177.300 -0.193 0.000 1.203 88 P CA 2.129 65.200 63.100 -0.048 0.000 0.926 88 P CB 0.318 31.978 31.700 -0.067 0.000 0.767 89 S N -6.227 109.225 115.700 -0.413 0.000 2.540 89 S HA -0.057 3.794 4.470 -1.033 0.000 0.218 89 S C -0.874 172.989 174.600 -1.229 0.000 0.977 89 S CA 0.876 58.581 58.200 -0.824 0.000 0.918 89 S CB 0.276 63.187 63.200 -0.481 0.000 0.806 89 S HN -0.127 8.002 8.310 -0.303 0.000 0.496 90 E N 1.192 120.867 120.200 -0.875 0.000 2.167 90 E HA 0.150 4.155 4.350 -0.779 -0.122 0.284 90 E C -1.278 174.887 176.600 -0.724 0.000 1.016 90 E CA -1.019 54.913 56.400 -0.781 0.000 0.817 90 E CB 0.503 29.869 29.700 -0.556 0.000 1.080 90 E HN -0.385 7.556 8.360 -0.597 0.061 0.397 91 W N 2.503 123.567 121.300 -0.393 0.000 2.992 91 W HA 0.320 4.826 4.660 -0.257 0.000 0.342 91 W C -2.084 174.177 176.519 -0.429 0.000 1.176 91 W CA -1.979 55.176 57.345 -0.316 0.000 1.118 91 W CB 4.442 33.794 29.460 -0.180 0.000 1.457 91 W HN 0.763 8.609 8.180 -0.556 0.000 0.573 92 K N 0.738 121.154 120.400 0.027 0.000 2.426 92 K HA 0.711 5.140 4.320 -0.072 -0.152 0.254 92 K C -1.890 174.794 176.600 0.140 0.000 0.936 92 K CA -1.371 54.947 56.287 0.051 0.000 0.801 92 K CB 3.262 35.919 32.500 0.260 0.000 1.139 92 K HN 0.150 8.485 8.250 0.142 0.000 0.424 93 I N 4.354 124.992 120.570 0.112 0.000 2.689 93 I HA 0.228 4.486 4.170 0.148 0.000 0.299 93 I C -2.136 174.053 176.117 0.120 0.000 1.059 93 I CA -1.176 60.194 61.300 0.116 0.000 1.055 93 I CB 3.875 41.893 38.000 0.029 0.000 1.243 93 I HN 0.699 8.946 8.210 0.061 0.000 0.425 94 Y N 2.474 122.751 120.300 -0.038 0.000 2.341 94 Y HA 0.250 4.789 4.550 -0.020 0.000 0.338 94 Y C -1.473 174.403 175.900 -0.041 0.000 0.965 94 Y CA -0.710 57.361 58.100 -0.048 0.000 1.108 94 Y CB 2.733 41.123 38.460 -0.117 0.000 1.180 94 Y HN 0.552 8.971 8.280 0.231 0.000 0.458 95 I N 2.953 123.552 120.570 0.048 0.000 2.646 95 I HA 1.021 5.515 4.170 0.059 -0.289 0.299 95 I C -2.063 174.088 176.117 0.056 0.000 1.036 95 I CA -3.122 58.205 61.300 0.045 0.000 1.074 95 I CB 5.030 43.039 38.000 0.016 0.000 1.258 95 I HN 0.389 8.576 8.210 -0.038 0.000 0.430 96 K N 7.397 127.837 120.400 0.067 0.000 2.695 96 K HA 0.306 4.765 4.320 0.062 -0.102 0.255 96 K C -2.067 174.571 176.600 0.063 0.000 1.016 96 K CA -1.015 55.315 56.287 0.071 0.000 0.928 96 K CB 2.872 35.430 32.500 0.097 0.000 1.235 96 K HN 0.485 8.639 8.250 0.068 0.137 0.467 97 V N 8.263 128.206 119.914 0.049 0.000 2.434 97 V HA -0.165 4.132 4.120 0.041 -0.153 0.281 97 V C 0.151 176.269 176.094 0.040 0.000 1.005 97 V CA 0.457 62.781 62.300 0.040 0.000 1.089 97 V CB -0.985 30.856 31.823 0.030 0.000 0.978 97 V HN 0.234 8.450 8.190 0.044 0.000 0.474 98 K N 0.000 120.423 120.400 0.039 0.000 2.780 98 K HA 0.000 4.345 4.320 0.042 0.000 0.191 98 K CA 0.000 56.308 56.287 0.035 0.000 0.838 98 K CB 0.000 32.520 32.500 0.033 0.000 1.064 98 K HN 0.000 8.274 8.250 0.039 0.000 0.543