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 1pyl_1_B DATA FIRST_RESID 4 DATA SEQUENCE ALADVcRTKL PSQAQDTLAL IAKNGPYPYN RDGVVFENRE SRLPKKGNGY DATA SEQUENCE YHEFTVVTPG SNDRGTRRVV TGGYGEQYWS PDHYATFQEI DPRc 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 4 A HA 0.000 4.363 4.320 0.072 0.000 0.244 4 A C 0.000 177.636 177.584 0.086 0.000 1.274 4 A CA 0.000 52.077 52.037 0.067 0.000 0.836 4 A CB 0.000 19.031 19.000 0.052 0.000 0.831 5 L N 0.643 121.935 121.223 0.116 0.000 2.325 5 L HA 0.273 4.697 4.340 0.139 0.000 0.278 5 L C -0.068 176.885 176.870 0.138 0.000 1.023 5 L CA -0.377 54.553 54.840 0.150 0.000 0.811 5 L CB 0.945 43.138 42.059 0.224 0.000 1.249 5 L HN -0.079 8.225 8.230 0.122 0.000 0.431 6 A N 3.579 126.481 122.820 0.135 0.000 2.346 6 A HA -0.017 4.360 4.320 0.096 0.000 0.252 6 A C -1.780 175.883 177.584 0.132 0.000 1.089 6 A CA -0.060 52.047 52.037 0.116 0.000 0.797 6 A CB 0.619 19.682 19.000 0.106 0.000 1.047 6 A HN 0.449 8.683 8.150 0.139 0.000 0.494 7 D N -1.110 119.350 120.400 0.100 0.000 2.198 7 D HA 0.651 5.516 4.640 0.093 -0.169 0.247 7 D C -0.978 175.369 176.300 0.079 0.000 1.010 7 D CA -0.365 53.685 54.000 0.084 0.000 0.880 7 D CB 2.867 43.700 40.800 0.054 0.000 1.209 7 D HN -0.088 8.333 8.370 0.085 0.000 0.451 8 V N 3.396 123.350 119.914 0.066 0.000 2.733 8 V HA 0.291 4.428 4.120 0.028 0.000 0.306 8 V C -1.756 174.332 176.094 -0.009 0.000 1.084 8 V CA -2.068 60.252 62.300 0.033 0.000 0.905 8 V CB 2.974 34.823 31.823 0.044 0.000 1.010 8 V HN 0.284 8.513 8.190 0.065 0.000 0.424 9 c N 8.042 126.627 118.600 -0.026 0.000 2.653 9 c HA 0.082 4.767 4.570 -0.032 -0.134 0.421 9 c C 1.690 175.737 174.090 -0.073 0.000 1.334 9 c CA 0.372 56.677 56.329 -0.041 0.000 1.885 9 c CB -0.679 41.810 42.510 -0.035 0.000 2.645 9 c HN 0.563 8.781 8.230 -0.021 0.000 0.601 10 R N 7.305 127.764 120.500 -0.069 0.000 2.096 10 R HA -0.348 3.924 4.340 -0.113 0.000 0.240 10 R C 1.714 177.952 176.300 -0.104 0.000 1.139 10 R CA 3.573 59.619 56.100 -0.091 0.000 0.952 10 R CB -0.212 30.049 30.300 -0.065 0.000 0.854 10 R HN 0.212 8.450 8.270 -0.054 0.000 0.436 11 T N -4.788 109.720 114.554 -0.077 0.000 3.098 11 T HA -0.039 4.474 4.350 -0.075 -0.208 0.266 11 T C 1.023 175.673 174.700 -0.083 0.000 1.145 11 T CA 2.147 64.204 62.100 -0.072 0.000 1.092 11 T CB -0.535 68.303 68.868 -0.050 0.000 0.908 11 T HN -0.424 7.778 8.240 -0.063 0.000 0.526 12 K N -0.564 119.778 120.400 -0.098 0.000 2.374 12 K HA 0.107 4.378 4.320 -0.082 0.000 0.196 12 K C 0.208 176.711 176.600 -0.162 0.000 1.023 12 K CA -0.511 55.716 56.287 -0.100 0.000 1.103 12 K CB 0.512 32.969 32.500 -0.071 0.000 0.848 12 K HN -0.515 7.511 8.250 -0.099 0.164 0.528 13 L N 1.371 122.448 121.223 -0.243 0.000 2.472 13 L HA 0.028 4.067 4.340 -0.502 0.000 0.260 13 L C -2.014 174.679 176.870 -0.297 0.000 1.209 13 L CA -1.436 53.156 54.840 -0.414 0.000 0.817 13 L CB -1.100 40.630 42.059 -0.549 0.000 1.106 13 L HN -0.895 7.202 8.230 -0.222 0.000 0.479 14 P HA 0.033 4.391 4.420 -0.104 0.000 0.266 14 P C -0.304 176.915 177.300 -0.135 0.000 1.193 14 P CA 0.084 63.088 63.100 -0.160 0.000 0.770 14 P CB 0.865 32.508 31.700 -0.094 0.000 0.836 15 S N 2.693 118.351 115.700 -0.069 0.000 2.399 15 S HA -0.443 3.988 4.470 -0.066 0.000 0.231 15 S C 1.599 176.179 174.600 -0.033 0.000 1.022 15 S CA 2.787 60.956 58.200 -0.051 0.000 0.983 15 S CB 0.057 63.240 63.200 -0.027 0.000 0.803 15 S HN 0.173 8.454 8.310 -0.050 0.000 0.480 16 Q N 0.660 120.455 119.800 -0.008 0.000 2.226 16 Q HA -0.260 4.101 4.340 0.036 0.000 0.204 16 Q C 1.757 177.774 176.000 0.029 0.000 0.975 16 Q CA 2.527 58.350 55.803 0.032 0.000 0.866 16 Q CB -1.287 27.496 28.738 0.075 0.000 0.915 16 Q HN 0.036 8.293 8.270 -0.004 0.011 0.440 17 A N -0.989 121.813 122.820 -0.030 0.000 2.070 17 A HA -0.175 4.180 4.320 0.057 0.000 0.220 17 A C 3.039 180.607 177.584 -0.026 0.000 1.159 17 A CA 2.495 54.513 52.037 -0.031 0.000 0.656 17 A CB -0.747 18.131 19.000 -0.204 0.000 0.800 17 A HN -0.418 7.580 8.150 -0.085 0.100 0.453 18 Q N -0.858 118.918 119.800 -0.040 0.000 2.124 18 Q HA -0.330 3.986 4.340 -0.040 0.000 0.202 18 Q C 2.110 178.106 176.000 -0.005 0.000 0.977 18 Q CA 2.299 58.084 55.803 -0.031 0.000 0.850 18 Q CB -1.196 27.520 28.738 -0.036 0.000 0.901 18 Q HN 0.176 8.272 8.270 -0.051 0.144 0.429 19 D N -1.396 119.014 120.400 0.016 0.000 2.084 19 D HA -0.249 4.402 4.640 0.018 0.000 0.194 19 D C 1.649 177.980 176.300 0.051 0.000 0.990 19 D CA 3.209 57.228 54.000 0.033 0.000 0.826 19 D CB -0.258 40.574 40.800 0.052 0.000 0.971 19 D HN -0.416 7.965 8.370 0.019 0.000 0.453 20 T N 2.304 116.904 114.554 0.078 0.000 2.701 20 T HA -0.225 4.205 4.350 0.133 0.000 0.263 20 T C 2.754 177.461 174.700 0.011 0.000 1.040 20 T CA 3.869 66.024 62.100 0.092 0.000 1.147 20 T CB -0.304 68.647 68.868 0.138 0.000 0.865 20 T HN 0.259 8.549 8.240 0.083 0.000 0.426 21 L N 1.528 122.740 121.223 -0.018 0.000 2.079 21 L HA -0.185 4.108 4.340 -0.079 0.000 0.210 21 L C 2.021 178.860 176.870 -0.052 0.000 1.081 21 L CA 1.164 55.973 54.840 -0.050 0.000 0.752 21 L CB -0.691 41.344 42.059 -0.040 0.000 0.896 21 L HN -0.039 nan 8.230 nan 0.000 0.433 22 A N -0.852 121.949 122.820 -0.032 0.000 1.930 22 A HA -0.306 3.991 4.320 -0.038 0.000 0.217 22 A C 1.653 179.215 177.584 -0.037 0.000 1.175 22 A CA 2.346 54.363 52.037 -0.033 0.000 0.627 22 A CB -0.266 18.719 19.000 -0.026 0.000 0.815 22 A HN -0.094 7.937 8.150 -0.024 0.104 0.443 23 L N -2.057 119.155 121.223 -0.018 0.000 2.093 23 L HA -0.356 3.938 4.340 -0.077 0.000 0.208 23 L C 2.283 179.149 176.870 -0.008 0.000 1.085 23 L CA 2.957 57.781 54.840 -0.026 0.000 0.755 23 L CB -0.094 41.994 42.059 0.049 0.000 0.904 23 L HN -0.596 7.465 8.230 0.001 0.170 0.435 24 I N -0.647 119.909 120.570 -0.022 0.000 2.226 24 I HA -0.413 3.746 4.170 -0.017 0.000 0.245 24 I C 2.700 178.779 176.117 -0.064 0.000 1.100 24 I CA 3.816 65.040 61.300 -0.125 0.000 1.374 24 I CB -0.153 37.597 38.000 -0.418 0.000 1.057 24 I HN -0.399 7.773 8.210 -0.062 0.000 0.413 25 A N -0.857 121.924 122.820 -0.065 0.000 2.067 25 A HA -0.183 4.110 4.320 -0.044 0.000 0.219 25 A C 0.597 178.156 177.584 -0.041 0.000 1.158 25 A CA 2.467 54.476 52.037 -0.047 0.000 0.661 25 A CB -0.250 18.725 19.000 -0.043 0.000 0.801 25 A HN -0.359 7.751 8.150 -0.067 0.000 0.452 26 K N -3.456 116.912 120.400 -0.053 0.000 2.397 26 K HA -0.001 4.290 4.320 -0.047 0.000 0.202 26 K C -0.547 176.007 176.600 -0.077 0.000 1.022 26 K CA -0.694 55.557 56.287 -0.061 0.000 1.141 26 K CB 0.457 32.917 32.500 -0.067 0.000 0.857 26 K HN -0.576 7.612 8.250 -0.060 0.026 0.514 27 N N -2.080 116.589 118.700 -0.052 0.000 2.754 27 N HA -0.446 4.349 4.740 0.092 0.000 0.248 27 N C -0.884 174.502 175.510 -0.207 0.000 1.093 27 N CA 1.190 54.228 53.050 -0.021 0.000 0.699 27 N CB -1.585 36.903 38.487 0.003 0.000 1.016 27 N HN -0.254 7.933 8.380 -0.028 0.177 0.552 28 G N -1.436 107.049 108.800 -0.525 0.000 2.615 28 G HA2 -0.276 2.814 3.960 -1.450 0.000 0.218 28 G HA3 -0.276 2.966 3.960 -1.197 0.000 0.218 28 G C -2.910 171.724 174.900 -0.444 0.000 1.339 28 G CA -0.514 43.985 45.100 -1.001 0.000 0.884 28 G HN 0.059 8.103 8.290 -0.410 0.000 0.559 29 P HA 0.168 4.337 4.420 -0.418 0.000 0.274 29 P C -1.606 175.424 177.300 -0.450 0.000 1.256 29 P CA -0.278 62.594 63.100 -0.380 0.000 0.795 29 P CB 0.687 32.304 31.700 -0.138 0.000 1.038 30 Y N -2.294 118.049 120.300 0.072 0.000 2.468 30 Y HA 0.264 4.874 4.550 0.099 0.000 0.342 30 Y C -0.623 175.303 175.900 0.043 0.000 1.021 30 Y CA -3.366 54.795 58.100 0.102 0.000 1.079 30 Y CB 0.915 39.492 38.460 0.196 0.000 1.226 30 Y HN -0.185 8.130 8.280 0.058 0.000 0.460 31 P HA -0.114 4.243 4.420 -0.105 0.000 0.220 31 P C -1.380 175.778 177.300 -0.237 0.000 1.152 31 P CA 1.053 64.076 63.100 -0.129 0.000 0.812 31 P CB 0.568 32.087 31.700 -0.300 0.000 0.792 32 Y N -1.906 118.489 120.300 0.159 0.000 2.420 32 Y HA 0.116 4.722 4.550 0.094 0.000 0.334 32 Y C 1.334 177.297 175.900 0.105 0.000 1.094 32 Y CA -0.736 57.431 58.100 0.111 0.000 1.126 32 Y CB 1.533 40.050 38.460 0.095 0.000 1.217 32 Y HN -0.632 8.067 8.280 0.296 -0.241 0.462 33 N N 1.806 120.648 118.700 0.237 0.000 2.381 33 N HA -0.189 4.637 4.740 0.145 0.000 0.182 33 N C 0.618 176.203 175.510 0.124 0.000 1.025 33 N CA 2.557 55.699 53.050 0.153 0.000 0.888 33 N CB 0.036 38.592 38.487 0.114 0.000 0.965 33 N HN 0.521 9.049 8.380 0.247 0.000 0.438 34 R N -2.844 117.733 120.500 0.128 0.000 2.313 34 R HA 0.078 4.442 4.340 0.041 0.000 0.199 34 R C -0.913 175.378 176.300 -0.015 0.000 0.958 34 R CA -0.050 56.084 56.100 0.057 0.000 1.047 34 R CB -0.181 30.151 30.300 0.053 0.000 0.955 34 R HN -0.217 8.137 8.270 0.172 0.019 0.481 35 D N -0.664 119.747 120.400 0.018 0.000 2.417 35 D HA -0.175 4.316 4.640 -0.248 0.000 0.250 35 D C 0.827 176.899 176.300 -0.380 0.000 1.166 35 D CA 1.564 55.464 54.000 -0.167 0.000 0.881 35 D CB -0.301 40.501 40.800 0.004 0.000 1.164 35 D HN -0.844 7.439 8.370 0.122 0.160 0.467 36 G N 3.683 111.966 108.800 -0.861 0.000 2.176 36 G HA2 -0.355 2.930 3.960 -1.125 0.000 0.253 36 G HA3 -0.355 3.389 3.960 -0.360 0.000 0.253 36 G C -0.290 174.485 174.900 -0.208 0.000 0.979 36 G CA 0.135 44.833 45.100 -0.670 0.000 0.641 36 G HN 0.645 8.160 8.290 -1.291 0.000 0.530 37 V N -2.235 117.575 119.914 -0.173 0.000 3.003 37 V HA 0.226 4.367 4.120 0.036 0.000 0.305 37 V C -0.417 175.668 176.094 -0.014 0.000 1.078 37 V CA -0.536 61.749 62.300 -0.024 0.000 1.083 37 V CB 0.697 32.506 31.823 -0.024 0.000 1.039 37 V HN -0.732 7.272 8.190 -0.236 0.044 0.481 38 V N 1.915 121.801 119.914 -0.047 0.000 2.763 38 V HA -0.181 3.794 4.120 -0.486 -0.147 0.306 38 V C -0.080 175.963 176.094 -0.084 0.000 1.059 38 V CA 2.063 64.234 62.300 -0.215 0.000 1.138 38 V CB -0.405 31.303 31.823 -0.191 0.000 0.940 38 V HN -0.018 8.161 8.190 -0.017 0.000 0.489 39 F N 8.420 128.233 119.950 -0.227 0.000 2.361 39 F HA 0.167 4.554 4.527 -0.234 0.000 0.364 39 F C -0.644 175.066 175.800 -0.149 0.000 1.117 39 F CA -1.162 56.714 58.000 -0.207 0.000 1.071 39 F CB 1.848 40.717 39.000 -0.219 0.000 1.188 39 F HN 0.018 8.203 8.300 -0.011 0.109 0.464 40 E N 6.413 126.256 120.200 -0.595 0.000 2.285 40 E HA -0.266 3.949 4.350 -0.225 0.000 0.194 40 E C -0.397 175.926 176.600 -0.461 0.000 0.997 40 E CA 1.302 57.462 56.400 -0.399 0.000 0.845 40 E CB 0.225 29.741 29.700 -0.307 0.000 0.782 40 E HN 0.311 8.268 8.360 -0.673 0.000 0.491 41 N N -1.408 116.735 118.700 -0.929 0.000 2.740 41 N HA -0.218 4.065 4.740 -0.761 0.000 0.248 41 N C 0.627 175.937 175.510 -0.332 0.000 1.062 41 N CA 0.217 52.895 53.050 -0.620 0.000 0.704 41 N CB -0.998 37.288 38.487 -0.335 0.000 0.968 41 N HN -0.185 7.242 8.380 -1.588 0.000 0.547 42 R N -1.324 118.976 120.500 -0.334 0.000 2.091 42 R HA -0.281 3.959 4.340 -0.166 0.000 0.238 42 R C 0.889 177.106 176.300 -0.137 0.000 1.136 42 R CA 2.641 58.623 56.100 -0.196 0.000 0.959 42 R CB -0.294 29.900 30.300 -0.177 0.000 0.856 42 R HN 0.308 8.321 8.270 -0.427 0.000 0.437 43 E N -3.010 117.110 120.200 -0.133 0.000 2.502 43 E HA -0.019 4.291 4.350 -0.065 0.000 0.194 43 E C -1.109 175.455 176.600 -0.060 0.000 1.062 43 E CA -0.446 55.909 56.400 -0.075 0.000 0.867 43 E CB -0.592 29.081 29.700 -0.046 0.000 0.888 43 E HN -0.039 8.221 8.360 -0.166 0.000 0.510 44 S N -2.671 112.976 115.700 -0.089 0.000 3.698 44 S HA -0.380 4.029 4.470 -0.101 0.000 0.338 44 S C -0.077 174.484 174.600 -0.064 0.000 1.089 44 S CA 0.722 58.875 58.200 -0.079 0.000 0.991 44 S CB -1.058 62.109 63.200 -0.055 0.000 0.909 44 S HN -0.369 7.714 8.310 -0.122 0.153 0.485 45 R N -1.610 118.861 120.500 -0.048 0.000 2.115 45 R HA -0.156 4.191 4.340 0.012 0.000 0.226 45 R C 0.451 176.661 176.300 -0.149 0.000 1.100 45 R CA 1.584 57.679 56.100 -0.007 0.000 0.980 45 R CB 0.597 31.004 30.300 0.177 0.000 0.875 45 R HN -0.142 8.167 8.270 -0.037 -0.061 0.445 46 L N -0.614 120.396 121.223 -0.354 0.000 2.399 46 L HA 0.326 4.352 4.340 -0.523 0.000 0.265 46 L C -2.086 174.656 176.870 -0.214 0.000 1.089 46 L CA -3.049 51.477 54.840 -0.523 0.000 0.802 46 L CB -0.347 41.085 42.059 -1.044 0.000 1.180 46 L HN -0.759 7.509 8.230 -0.348 -0.247 0.454 47 P HA -0.137 4.279 4.420 -0.006 0.000 0.261 47 P C -1.177 176.150 177.300 0.046 0.000 1.173 47 P CA 0.422 63.533 63.100 0.017 0.000 0.760 47 P CB 0.459 32.205 31.700 0.078 0.000 0.783 48 K N 5.181 125.576 120.400 -0.008 0.000 2.416 48 K HA -0.146 4.182 4.320 0.013 0.000 0.283 48 K C -0.770 175.782 176.600 -0.080 0.000 1.037 48 K CA 0.767 57.043 56.287 -0.018 0.000 0.995 48 K CB -0.171 32.308 32.500 -0.035 0.000 0.938 48 K HN 0.136 8.374 8.250 -0.019 0.000 0.475 49 K N 4.839 125.175 120.400 -0.107 0.000 2.399 49 K HA 0.179 4.327 4.320 -0.285 0.000 0.260 49 K C -0.156 176.352 176.600 -0.153 0.000 1.049 49 K CA -1.416 54.696 56.287 -0.291 0.000 0.890 49 K CB 2.091 34.081 32.500 -0.851 0.000 1.430 49 K HN 0.040 8.277 8.250 -0.021 0.000 0.459 50 G N -0.201 108.514 108.800 -0.141 0.000 2.651 50 G HA2 -0.034 3.898 3.960 -0.047 0.000 0.260 50 G HA3 -0.034 3.905 3.960 -0.035 0.000 0.260 50 G C -0.643 174.251 174.900 -0.010 0.000 1.216 50 G CA -0.581 44.489 45.100 -0.050 0.000 0.913 50 G HN 0.011 8.189 8.290 -0.186 0.000 0.535 51 N N -0.507 118.188 118.700 -0.008 0.000 2.492 51 N HA -0.184 4.547 4.740 -0.014 0.000 0.260 51 N C 1.299 176.811 175.510 0.002 0.000 1.215 51 N CA 1.932 54.976 53.050 -0.010 0.000 0.923 51 N CB 0.074 38.548 38.487 -0.021 0.000 1.092 51 N HN 0.106 8.478 8.380 -0.013 0.000 0.448 52 G N 2.168 110.953 108.800 -0.025 0.000 2.179 52 G HA2 -0.474 3.396 3.960 -0.151 0.000 0.260 52 G HA3 -0.474 3.482 3.960 -0.006 0.000 0.260 52 G C -0.221 174.660 174.900 -0.032 0.000 0.977 52 G CA 0.342 45.409 45.100 -0.056 0.000 0.641 52 G HN 0.442 8.707 8.290 -0.043 0.000 0.533 53 Y N 1.363 121.567 120.300 -0.161 0.000 2.220 53 Y HA -0.292 4.151 4.550 -0.178 0.000 0.291 53 Y C -0.871 174.877 175.900 -0.253 0.000 1.129 53 Y CA 3.358 61.303 58.100 -0.258 0.000 1.161 53 Y CB 0.891 39.080 38.460 -0.453 0.000 0.997 53 Y HN -0.907 7.379 8.280 0.085 0.045 0.522 54 Y N -5.920 114.438 120.300 0.095 0.000 2.420 54 Y HA 0.795 5.668 4.550 0.143 -0.237 0.334 54 Y C -0.133 175.651 175.900 -0.192 0.000 1.094 54 Y CA -1.964 56.186 58.100 0.083 0.000 1.126 54 Y CB 2.333 40.925 38.460 0.221 0.000 1.217 54 Y HN -0.458 7.903 8.280 0.135 0.000 0.462 55 H N 0.393 119.615 119.070 0.254 0.000 2.821 55 H HA 0.723 5.453 4.556 0.043 -0.148 0.373 55 H C -1.107 174.187 175.328 -0.057 0.000 1.165 55 H CA -1.510 54.568 56.048 0.049 0.000 1.154 55 H CB 4.395 34.133 29.762 -0.041 0.000 1.765 55 H HN 0.143 8.698 8.280 0.459 0.000 0.549 56 E N -1.099 118.972 120.200 -0.214 0.000 2.227 56 E HA 0.828 5.309 4.350 -0.046 -0.159 0.268 56 E C -1.703 174.498 176.600 -0.665 0.000 0.907 56 E CA -2.025 54.236 56.400 -0.231 0.000 0.786 56 E CB 2.587 32.256 29.700 -0.051 0.000 1.191 56 E HN 0.071 8.280 8.360 -0.251 0.000 0.411 57 F N -0.615 119.361 119.950 0.043 0.000 2.578 57 F HA 0.365 4.994 4.527 -0.030 -0.120 0.311 57 F C -0.355 175.471 175.800 0.042 0.000 1.094 57 F CA -1.388 56.616 58.000 0.007 0.000 0.923 57 F CB 4.334 43.326 39.000 -0.013 0.000 1.230 57 F HN 0.537 8.962 8.300 0.207 0.000 0.450 58 T N 5.069 119.744 114.554 0.201 0.000 2.884 58 T HA 0.100 4.468 4.350 0.029 0.000 0.298 58 T C -0.627 174.193 174.700 0.199 0.000 0.998 58 T CA 1.411 63.570 62.100 0.098 0.000 1.124 58 T CB 0.411 69.218 68.868 -0.101 0.000 0.931 58 T HN 0.456 9.172 8.240 0.212 -0.349 0.531 59 V N 6.392 126.404 119.914 0.165 0.000 2.394 59 V HA 0.137 4.392 4.120 0.226 0.000 0.282 59 V C -0.008 176.187 176.094 0.169 0.000 1.031 59 V CA -1.320 61.109 62.300 0.214 0.000 0.881 59 V CB 0.874 32.889 31.823 0.321 0.000 0.982 59 V HN -0.108 8.151 8.190 0.115 0.000 0.451 60 V N 7.796 127.824 119.914 0.191 0.000 2.673 60 V HA -0.169 4.064 4.120 0.188 0.000 0.303 60 V C -0.648 175.522 176.094 0.126 0.000 1.046 60 V CA 1.183 63.589 62.300 0.176 0.000 1.126 60 V CB 0.033 31.965 31.823 0.183 0.000 0.934 60 V HN 0.668 8.979 8.190 0.201 0.000 0.487 61 T N 9.759 124.371 114.554 0.097 0.000 2.743 61 T HA 0.342 4.742 4.350 0.083 0.000 0.292 61 T C -2.040 172.700 174.700 0.068 0.000 0.972 61 T CA -1.731 60.413 62.100 0.075 0.000 0.967 61 T CB 0.374 69.268 68.868 0.045 0.000 0.926 61 T HN 0.383 8.678 8.240 0.092 0.000 0.459 62 P HA -0.185 4.269 4.420 0.056 0.000 0.265 62 P C 0.379 177.703 177.300 0.041 0.000 1.193 62 P CA 0.974 64.104 63.100 0.050 0.000 0.765 62 P CB 0.189 31.914 31.700 0.041 0.000 0.823 63 G N 4.303 113.127 108.800 0.040 0.000 2.284 63 G HA2 -0.237 3.741 3.960 0.030 0.000 0.247 63 G HA3 -0.237 3.739 3.960 0.027 0.000 0.247 63 G C -0.508 174.411 174.900 0.032 0.000 1.012 63 G CA -0.372 44.747 45.100 0.032 0.000 0.618 63 G HN 0.575 8.892 8.290 0.044 0.000 0.521 64 S N 1.314 117.037 115.700 0.038 0.000 2.563 64 S HA -0.085 4.397 4.470 0.021 0.000 0.284 64 S C 0.412 175.038 174.600 0.042 0.000 1.331 64 S CA -0.433 57.786 58.200 0.032 0.000 1.047 64 S CB 0.953 64.171 63.200 0.030 0.000 0.859 64 S HN -0.559 7.696 8.310 0.042 0.080 0.514 65 N N 0.828 119.547 118.700 0.031 0.000 2.422 65 N HA 0.066 4.834 4.740 0.046 0.000 0.181 65 N C -1.006 174.534 175.510 0.051 0.000 1.080 65 N CA 0.653 53.726 53.050 0.038 0.000 0.893 65 N CB 0.362 38.864 38.487 0.025 0.000 0.973 65 N HN 0.527 8.919 8.380 0.020 0.000 0.456 66 D N -0.759 119.664 120.400 0.038 0.000 2.758 66 D HA 0.197 4.873 4.640 0.060 0.000 0.262 66 D C 0.046 176.348 176.300 0.004 0.000 1.113 66 D CA -1.580 52.438 54.000 0.029 0.000 1.114 66 D CB 0.576 41.369 40.800 -0.012 0.000 1.363 66 D HN -0.563 7.780 8.370 0.025 0.042 0.617 67 R N -2.414 118.028 120.500 -0.097 0.000 2.285 67 R HA -0.239 3.882 4.340 -0.365 0.000 0.213 67 R C 0.952 177.155 176.300 -0.162 0.000 1.068 67 R CA 1.214 57.152 56.100 -0.270 0.000 1.004 67 R CB 0.245 30.300 30.300 -0.409 0.000 0.873 67 R HN 0.259 8.474 8.270 -0.092 0.000 0.467 68 G N -2.287 106.451 108.800 -0.103 0.000 2.641 68 G HA2 -0.400 3.509 3.960 -0.085 0.000 0.254 68 G HA3 -0.400 3.522 3.960 -0.064 0.000 0.254 68 G C -0.136 174.694 174.900 -0.118 0.000 1.315 68 G CA 0.328 45.375 45.100 -0.089 0.000 0.907 68 G HN -0.532 7.857 8.290 -0.091 -0.154 0.572 69 T N -1.781 112.704 114.554 -0.116 0.000 3.044 69 T HA 0.107 4.389 4.350 -0.113 0.000 0.260 69 T C -0.369 174.193 174.700 -0.229 0.000 1.019 69 T CA -0.819 61.193 62.100 -0.146 0.000 0.921 69 T CB 0.488 69.265 68.868 -0.153 0.000 1.053 69 T HN 0.158 8.340 8.240 -0.098 0.000 0.533 70 R N 1.743 122.134 120.500 -0.182 0.000 2.308 70 R HA 0.514 4.730 4.340 -0.468 -0.157 0.305 70 R C -0.892 175.291 176.300 -0.195 0.000 1.053 70 R CA 0.080 56.033 56.100 -0.245 0.000 0.957 70 R CB 1.234 31.551 30.300 0.028 0.000 1.022 70 R HN -0.210 7.992 8.270 -0.114 0.000 0.461 71 R N 1.540 121.856 120.500 -0.308 0.000 2.740 71 R HA 0.811 5.310 4.340 0.004 -0.157 0.273 71 R C -2.130 174.226 176.300 0.092 0.000 0.998 71 R CA -2.130 53.901 56.100 -0.116 0.000 0.900 71 R CB 4.401 34.516 30.300 -0.309 0.000 1.223 71 R HN 0.590 8.533 8.270 -0.546 0.000 0.466 72 V N 2.009 122.077 119.914 0.256 0.000 2.555 72 V HA 0.823 5.365 4.120 0.372 -0.199 0.302 72 V C -1.642 174.659 176.094 0.346 0.000 1.038 72 V CA -1.903 60.604 62.300 0.345 0.000 0.887 72 V CB 2.801 34.825 31.823 0.335 0.000 0.991 72 V HN 0.280 8.631 8.190 0.269 0.000 0.434 73 V N 6.760 126.869 119.914 0.325 0.000 2.487 73 V HA 0.747 5.218 4.120 0.243 -0.206 0.298 73 V C -0.307 176.031 176.094 0.407 0.000 1.028 73 V CA -2.055 60.394 62.300 0.249 0.000 0.860 73 V CB 2.700 34.465 31.823 -0.096 0.000 0.991 73 V HN 0.574 8.984 8.190 0.367 0.000 0.427 74 T N 3.927 118.751 114.554 0.450 0.000 2.902 74 T HA 0.755 5.471 4.350 0.332 -0.166 0.283 74 T C -0.234 174.712 174.700 0.411 0.000 1.009 74 T CA -2.658 59.675 62.100 0.387 0.000 1.051 74 T CB 2.273 71.337 68.868 0.326 0.000 0.999 74 T HN 0.318 8.852 8.240 0.490 0.000 0.474 75 G N 0.080 109.035 108.800 0.257 0.000 2.552 75 G HA2 0.426 4.349 3.960 -0.291 0.000 0.324 75 G HA3 0.426 4.494 3.960 0.019 -0.097 0.324 75 G C -0.264 174.332 174.900 -0.507 0.000 1.217 75 G CA -1.497 43.521 45.100 -0.137 0.000 0.989 75 G HN 0.065 8.495 8.290 0.232 0.000 0.490 76 G N -1.992 105.959 108.800 -1.415 0.000 2.744 76 G HA2 -0.076 3.496 3.960 -0.647 0.000 0.211 76 G HA3 -0.076 3.108 3.960 -1.294 0.000 0.211 76 G C 0.168 174.666 174.900 -0.670 0.000 1.143 76 G CA 1.604 46.098 45.100 -1.010 0.000 0.788 76 G HN 0.497 7.061 8.290 -2.877 0.000 0.534 77 Y N -0.532 119.644 120.300 -0.207 0.000 2.555 77 Y HA 0.193 4.716 4.550 -0.045 0.000 0.259 77 Y C -0.017 175.859 175.900 -0.039 0.000 1.179 77 Y CA -0.891 57.179 58.100 -0.050 0.000 1.230 77 Y CB -0.373 38.108 38.460 0.034 0.000 1.146 77 Y HN -0.336 8.089 8.280 -0.127 -0.220 0.526 78 G N -2.226 106.592 108.800 0.031 0.000 2.157 78 G HA2 -0.433 3.530 3.960 0.004 0.000 0.239 78 G HA3 -0.433 3.547 3.960 0.032 0.000 0.239 78 G C -1.316 173.604 174.900 0.034 0.000 0.982 78 G CA -0.152 44.964 45.100 0.026 0.000 0.650 78 G HN -0.463 7.644 8.290 -0.045 0.156 0.527 79 E N -0.745 119.489 120.200 0.058 0.000 2.404 79 E HA -0.131 4.195 4.350 -0.040 0.000 0.261 79 E C -1.278 175.304 176.600 -0.030 0.000 1.074 79 E CA -0.216 56.179 56.400 -0.009 0.000 0.917 79 E CB 0.480 30.182 29.700 0.003 0.000 0.965 79 E HN -0.129 8.241 8.360 0.096 0.048 0.433 80 Q N 0.808 120.510 119.800 -0.162 0.000 2.356 80 Q HA 0.643 5.163 4.340 0.086 -0.128 0.270 80 Q C -1.113 174.777 176.000 -0.183 0.000 1.058 80 Q CA -1.150 54.623 55.803 -0.049 0.000 0.802 80 Q CB 4.117 32.857 28.738 0.003 0.000 1.303 80 Q HN 0.380 8.507 8.270 -0.239 0.000 0.444 81 Y N 1.089 121.510 120.300 0.202 0.000 2.409 81 Y HA 0.481 5.327 4.550 0.251 -0.146 0.343 81 Y C -1.399 174.720 175.900 0.366 0.000 0.973 81 Y CA -1.706 56.545 58.100 0.252 0.000 1.064 81 Y CB 3.897 42.452 38.460 0.158 0.000 1.207 81 Y HN 0.724 9.228 8.280 0.373 0.000 0.452 82 W N 4.374 125.860 121.300 0.311 0.000 2.469 82 W HA 0.456 5.334 4.660 0.157 -0.124 0.320 82 W C -2.202 174.409 176.519 0.154 0.000 1.086 82 W CA -1.824 55.633 57.345 0.187 0.000 1.211 82 W CB 3.050 32.574 29.460 0.106 0.000 1.298 82 W HN 0.927 9.488 8.180 0.634 0.000 0.525 83 S N 5.469 120.792 115.700 -0.628 0.000 2.707 83 S HA 0.722 4.750 4.470 -0.895 -0.095 0.303 83 S C -1.644 172.118 174.600 -1.396 0.000 1.132 83 S CA -4.296 53.315 58.200 -0.983 0.000 1.046 83 S CB 1.990 64.641 63.200 -0.916 0.000 1.004 83 S HN 0.500 8.487 8.310 -0.538 0.000 0.483 84 P HA 0.114 3.868 4.420 -1.111 0.000 0.240 84 P C -0.913 176.087 177.300 -0.499 0.000 1.190 84 P CA 0.939 63.504 63.100 -0.892 0.000 0.781 84 P CB 0.298 31.745 31.700 -0.423 0.000 0.931 85 D N -5.646 114.461 120.400 -0.488 0.000 2.819 85 D HA 0.045 4.540 4.640 -0.241 0.000 0.326 85 D C -0.398 175.726 176.300 -0.293 0.000 1.408 85 D CA -1.287 52.528 54.000 -0.308 0.000 0.811 85 D CB -0.056 40.604 40.800 -0.234 0.000 1.148 85 D HN -0.856 7.098 8.370 -0.596 0.059 0.457 86 H N 0.422 119.148 119.070 -0.574 0.000 2.756 86 H HA -0.457 3.469 4.556 -1.049 0.000 0.315 86 H C -1.314 173.660 175.328 -0.590 0.000 1.210 86 H CA 1.912 57.535 56.048 -0.709 0.000 1.150 86 H CB -2.203 27.322 29.762 -0.396 0.000 1.463 86 H HN 0.163 8.130 8.280 -0.521 0.000 0.427 87 Y N -10.194 109.797 120.300 -0.516 0.000 4.943 87 Y HA -0.552 3.315 4.550 -1.138 0.000 0.258 87 Y C -0.927 174.709 175.900 -0.440 0.000 0.930 87 Y CA 1.276 59.011 58.100 -0.608 0.000 1.902 87 Y CB -3.680 34.676 38.460 -0.174 0.000 1.386 87 Y HN -0.070 7.695 8.280 -0.858 0.000 0.558 88 A N -2.383 120.286 122.820 -0.251 0.000 1.970 88 A HA -0.048 4.240 4.320 -0.054 0.000 0.216 88 A C 0.209 177.684 177.584 -0.182 0.000 1.170 88 A CA 1.288 53.240 52.037 -0.142 0.000 0.645 88 A CB 0.797 19.737 19.000 -0.101 0.000 0.816 88 A HN -0.387 7.647 8.150 -0.285 -0.055 0.447 89 T N -0.979 113.362 114.554 -0.355 0.000 2.900 89 T HA 0.271 4.557 4.350 -0.108 0.000 0.295 89 T C -2.191 172.210 174.700 -0.499 0.000 1.044 89 T CA -0.297 61.648 62.100 -0.259 0.000 0.995 89 T CB 2.710 71.472 68.868 -0.176 0.000 1.072 89 T HN -0.608 7.564 8.240 -0.484 -0.223 0.473 90 F N 1.286 121.219 119.950 -0.028 0.000 2.565 90 F HA 0.424 5.132 4.527 -0.022 -0.194 0.313 90 F C -1.406 174.464 175.800 0.116 0.000 1.091 90 F CA -1.334 56.674 58.000 0.014 0.000 0.915 90 F CB 4.295 43.285 39.000 -0.016 0.000 1.208 90 F HN 0.066 8.461 8.300 0.157 0.000 0.453 91 Q N -0.557 119.493 119.800 0.416 0.000 2.375 91 Q HA 0.541 5.195 4.340 0.320 -0.122 0.271 91 Q C -1.432 174.819 176.000 0.419 0.000 1.074 91 Q CA -1.628 54.399 55.803 0.373 0.000 0.808 91 Q CB 4.559 33.502 28.738 0.342 0.000 1.327 91 Q HN 0.402 8.931 8.270 0.432 0.000 0.441 92 E N 3.918 124.299 120.200 0.300 0.000 2.316 92 E HA 0.139 4.598 4.350 -0.013 -0.116 0.275 92 E C -0.760 175.868 176.600 0.047 0.000 1.029 92 E CA -0.437 56.012 56.400 0.081 0.000 0.871 92 E CB 1.830 31.517 29.700 -0.022 0.000 1.022 92 E HN -0.022 8.500 8.360 0.271 0.000 0.418 93 I N 7.095 127.656 120.570 -0.015 0.000 2.396 93 I HA -0.003 4.356 4.170 0.017 -0.179 0.289 93 I C -0.654 175.441 176.117 -0.036 0.000 1.056 93 I CA 0.438 61.735 61.300 -0.006 0.000 1.365 93 I CB 0.276 38.276 38.000 -0.001 0.000 1.407 93 I HN 0.187 8.347 8.210 -0.082 0.000 0.509 94 D N 8.967 129.354 120.400 -0.021 0.000 2.339 94 D HA 0.280 4.905 4.640 -0.024 0.000 0.241 94 D C -0.613 175.671 176.300 -0.028 0.000 1.183 94 D CA -3.067 50.920 54.000 -0.021 0.000 0.859 94 D CB 2.088 42.882 40.800 -0.010 0.000 1.067 94 D HN 0.063 8.318 8.370 -0.013 0.107 0.484 95 P HA 0.054 4.454 4.420 -0.032 0.000 0.236 95 P C 0.182 177.467 177.300 -0.024 0.000 1.177 95 P CA 0.789 63.873 63.100 -0.028 0.000 0.773 95 P CB 0.621 32.306 31.700 -0.025 0.000 0.878 96 R N -2.916 117.572 120.500 -0.020 0.000 2.297 96 R HA -0.004 4.327 4.340 -0.016 0.000 0.197 96 R C 0.101 176.391 176.300 -0.017 0.000 0.943 96 R CA 0.755 56.845 56.100 -0.016 0.000 1.038 96 R CB 0.256 30.549 30.300 -0.012 0.000 0.957 96 R HN -0.288 8.196 8.270 -0.019 -0.225 0.484 97 c N 0.000 118.587 118.600 -0.021 0.000 2.653 97 c HA 0.000 4.558 4.570 -0.020 0.000 0.325 97 c CA 0.000 56.316 56.329 -0.022 0.000 1.963 97 c CB 0.000 42.500 42.510 -0.017 0.000 2.134 97 c HN 0.000 8.164 8.230 -0.024 0.052 0.568