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 1rax_1_A DATA FIRST_RESID 23 DATA SEQUENCE QQVGDCCIIR VSLDVDNGNM YKSILVTSQD KAPAVIRKAM DKHNLEEEEP DATA SEQUENCE EDYELLQILS DDRKLKIPEN ANVFYAMNST ANYDFVLKKR TFT 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 23 Q HA 0.000 4.370 4.340 0.050 0.000 0.214 23 Q C 0.000 176.026 176.000 0.044 0.000 1.003 23 Q CA 0.000 55.842 55.803 0.064 0.000 1.022 23 Q CB 0.000 28.794 28.738 0.094 0.000 1.108 24 Q N -0.382 119.434 119.800 0.026 0.000 0.503 24 Q HA -0.272 4.072 4.340 0.007 0.000 0.219 24 Q C -1.263 174.732 176.000 -0.008 0.000 1.105 24 Q CA 0.321 56.129 55.803 0.008 0.000 0.198 24 Q CB 0.094 28.837 28.738 0.009 0.000 5.618 24 Q HN 0.065 8.352 8.270 0.028 0.000 0.294 25 V N 0.995 120.897 119.914 -0.020 0.000 2.555 25 V HA -0.009 4.096 4.120 -0.026 0.000 0.286 25 V C 1.025 177.085 176.094 -0.057 0.000 1.044 25 V CA 0.587 62.867 62.300 -0.032 0.000 1.026 25 V CB -0.220 31.585 31.823 -0.030 0.000 0.981 25 V HN 0.214 8.393 8.190 -0.018 0.000 0.480 26 G N 7.315 116.077 108.800 -0.064 0.000 2.596 26 G HA2 -0.363 3.542 3.960 -0.091 0.000 0.295 26 G HA3 -0.363 3.531 3.960 -0.110 0.000 0.295 26 G C -1.461 173.351 174.900 -0.147 0.000 1.240 26 G CA 0.421 45.460 45.100 -0.101 0.000 0.985 26 G HN 0.294 8.555 8.290 -0.048 0.000 0.555 27 D N 0.259 120.506 120.400 -0.255 0.000 2.115 27 D HA 0.146 4.588 4.640 -0.331 0.000 0.161 27 D C -2.035 173.827 176.300 -0.729 0.000 1.181 27 D CA 0.099 53.816 54.000 -0.473 0.000 0.868 27 D CB 0.986 41.474 40.800 -0.520 0.000 2.440 27 D HN -0.151 8.078 8.370 -0.236 0.000 0.502 28 C N -0.983 117.965 119.300 -0.586 0.000 3.239 28 C HA 1.131 5.387 4.460 -0.564 -0.134 0.317 28 C C -2.238 172.630 174.990 -0.203 0.000 1.310 28 C CA -2.540 56.221 59.018 -0.429 0.000 1.371 28 C CB 4.698 32.297 27.740 -0.235 0.000 1.714 28 C HN 0.272 8.272 8.230 -0.383 0.000 0.473 29 C N -1.407 117.834 119.300 -0.099 0.000 3.239 29 C HA 0.385 4.819 4.460 -0.043 0.000 0.317 29 C C -2.072 172.847 174.990 -0.118 0.000 1.310 29 C CA -2.170 56.810 59.018 -0.064 0.000 1.371 29 C CB 3.031 30.732 27.740 -0.065 0.000 1.714 29 C HN 0.927 9.086 8.230 -0.119 0.000 0.473 30 I N 1.609 122.116 120.570 -0.104 0.000 2.336 30 I HA 0.556 4.861 4.170 -0.089 -0.188 0.292 30 I C -0.323 175.754 176.117 -0.067 0.000 0.991 30 I CA -0.614 60.641 61.300 -0.074 0.000 1.227 30 I CB 0.889 38.877 38.000 -0.020 0.000 1.366 30 I HN 0.032 8.196 8.210 -0.078 0.000 0.466 31 I N 1.375 121.884 120.570 -0.101 0.000 2.750 31 I HA 0.594 4.930 4.170 0.119 -0.095 0.308 31 I C -2.205 173.931 176.117 0.031 0.000 1.016 31 I CA -2.760 58.502 61.300 -0.064 0.000 1.098 31 I CB 3.117 40.825 38.000 -0.486 0.000 1.279 31 I HN 0.579 8.710 8.210 -0.132 0.000 0.454 32 R N 3.021 123.626 120.500 0.175 0.000 2.294 32 R HA 0.647 5.224 4.340 0.146 -0.149 0.319 32 R C -1.672 174.859 176.300 0.384 0.000 0.984 32 R CA -1.312 54.903 56.100 0.193 0.000 0.861 32 R CB 2.265 32.585 30.300 0.034 0.000 1.104 32 R HN 0.547 9.002 8.270 0.308 0.000 0.451 33 V N 7.184 127.348 119.914 0.416 0.000 2.443 33 V HA 0.886 5.544 4.120 0.454 -0.265 0.293 33 V C -1.045 175.259 176.094 0.350 0.000 1.021 33 V CA -2.159 60.378 62.300 0.395 0.000 0.848 33 V CB 1.480 33.443 31.823 0.233 0.000 0.998 33 V HN 0.911 9.189 8.190 0.335 0.112 0.424 34 S N 6.385 122.139 115.700 0.090 0.000 2.638 34 S HA 0.369 4.624 4.470 -0.359 0.000 0.298 34 S C -0.991 173.482 174.600 -0.212 0.000 1.111 34 S CA -1.906 56.045 58.200 -0.415 0.000 1.027 34 S CB 1.953 64.494 63.200 -1.099 0.000 1.064 34 S HN 0.582 9.039 8.310 0.246 0.000 0.525 35 L N 0.089 121.129 121.223 -0.306 0.000 2.431 35 L HA 0.336 4.705 4.340 -0.191 -0.143 0.260 35 L C 1.170 177.957 176.870 -0.138 0.000 1.098 35 L CA -0.554 54.133 54.840 -0.255 0.000 0.800 35 L CB 1.940 43.758 42.059 -0.402 0.000 1.210 35 L HN 0.397 8.430 8.230 -0.329 0.000 0.465 36 D N 1.237 121.601 120.400 -0.060 0.000 2.662 36 D HA -0.094 4.530 4.640 -0.026 0.000 0.228 36 D C -0.717 175.563 176.300 -0.032 0.000 1.090 36 D CA 0.811 54.795 54.000 -0.026 0.000 1.118 36 D CB -2.062 38.743 40.800 0.010 0.000 1.129 36 D HN -0.137 8.218 8.370 -0.025 0.000 0.472 37 V N 0.592 120.475 119.914 -0.051 0.000 2.906 37 V HA 0.027 4.131 4.120 -0.027 0.000 0.221 37 V C 0.535 176.616 176.094 -0.022 0.000 1.147 37 V CA 0.612 62.888 62.300 -0.039 0.000 1.235 37 V CB 1.438 33.228 31.823 -0.055 0.000 1.000 37 V HN -0.089 8.021 8.190 -0.070 0.038 0.510 38 D N -2.516 117.869 120.400 -0.025 0.000 1.690 38 D HA -0.093 4.544 4.640 -0.005 0.000 0.243 38 D C -0.723 175.576 176.300 -0.003 0.000 1.432 38 D CA 0.314 54.309 54.000 -0.008 0.000 0.572 38 D CB -0.344 40.455 40.800 -0.001 0.000 3.251 38 D HN 0.419 8.764 8.370 -0.042 0.000 0.193 39 N N 1.274 119.974 118.700 -0.000 0.000 2.491 39 N HA 0.207 4.960 4.740 0.023 0.000 0.279 39 N C -0.260 175.256 175.510 0.011 0.000 1.236 39 N CA 0.011 53.069 53.050 0.014 0.000 0.982 39 N CB 1.195 39.692 38.487 0.017 0.000 1.194 39 N HN -0.155 8.223 8.380 -0.004 0.000 0.582 40 G N -1.562 107.264 108.800 0.042 0.000 2.568 40 G HA2 -0.175 3.843 3.960 0.097 0.000 0.231 40 G HA3 -0.175 3.840 3.960 0.092 0.000 0.231 40 G C -1.247 173.672 174.900 0.032 0.000 1.261 40 G CA 0.282 45.423 45.100 0.068 0.000 0.855 40 G HN 0.147 8.467 8.290 0.050 0.000 0.576 41 N N 1.553 120.271 118.700 0.031 0.000 3.662 41 N HA 0.044 4.802 4.740 0.029 0.000 0.343 41 N C -0.652 174.897 175.510 0.065 0.000 1.583 41 N CA -0.213 52.846 53.050 0.015 0.000 0.710 41 N CB 1.039 39.496 38.487 -0.049 0.000 2.746 41 N HN -0.128 8.300 8.380 0.079 0.000 0.577 42 M N 3.007 122.654 119.600 0.078 0.000 3.176 42 M HA 0.063 4.604 4.480 0.101 0.000 0.284 42 M C -1.083 175.312 176.300 0.159 0.000 1.392 42 M CA -0.471 54.895 55.300 0.109 0.000 1.520 42 M CB -1.276 31.373 32.600 0.083 0.000 1.100 42 M HN 0.245 8.581 8.290 0.077 0.000 0.555 43 Y N 3.392 123.754 120.300 0.102 0.000 2.605 43 Y HA -0.271 4.488 4.550 0.156 -0.115 0.336 43 Y C 0.159 176.094 175.900 0.058 0.000 1.111 43 Y CA 0.732 58.895 58.100 0.105 0.000 1.422 43 Y CB 0.039 38.547 38.460 0.080 0.000 1.193 43 Y HN -0.341 8.038 8.280 0.270 0.063 0.526 44 K N 6.687 127.255 120.400 0.280 0.000 2.106 44 K HA 0.312 4.665 4.320 0.055 0.000 0.246 44 K C -1.540 175.143 176.600 0.138 0.000 0.987 44 K CA -1.380 54.972 56.287 0.108 0.000 0.904 44 K CB 2.215 34.690 32.500 -0.041 0.000 1.071 44 K HN 0.462 8.927 8.250 0.359 0.000 0.453 45 S N -0.178 115.556 115.700 0.057 0.000 2.536 45 S HA 1.035 5.720 4.470 0.061 -0.179 0.287 45 S C -1.817 172.784 174.600 0.001 0.000 1.101 45 S CA -1.724 56.499 58.200 0.039 0.000 0.950 45 S CB 1.593 64.809 63.200 0.027 0.000 1.056 45 S HN 0.020 8.343 8.310 0.021 0.000 0.481 46 I N -0.351 120.207 120.570 -0.021 0.000 3.004 46 I HA 0.521 4.668 4.170 -0.038 0.000 0.305 46 I C -2.896 173.179 176.117 -0.071 0.000 1.312 46 I CA -1.119 60.154 61.300 -0.045 0.000 0.992 46 I CB 3.927 41.898 38.000 -0.049 0.000 1.282 46 I HN 0.676 8.872 8.210 -0.023 0.000 0.449 47 L N 1.357 122.537 121.223 -0.071 0.000 2.322 47 L HA 0.696 5.151 4.340 -0.092 -0.170 0.279 47 L C -1.354 175.459 176.870 -0.096 0.000 1.036 47 L CA -1.457 53.333 54.840 -0.083 0.000 0.807 47 L CB 2.597 44.614 42.059 -0.069 0.000 1.226 47 L HN 0.013 8.207 8.230 -0.060 0.000 0.433 48 V N 5.669 125.519 119.914 -0.108 0.000 2.604 48 V HA 0.403 4.471 4.120 -0.087 0.000 0.305 48 V C -1.959 174.070 176.094 -0.108 0.000 1.043 48 V CA -2.646 59.597 62.300 -0.094 0.000 0.888 48 V CB 3.730 35.491 31.823 -0.103 0.000 0.995 48 V HN 1.033 9.156 8.190 -0.111 0.000 0.429 49 T N 2.935 117.426 114.554 -0.105 0.000 2.912 49 T HA 0.639 4.969 4.350 -0.261 -0.136 0.288 49 T C 1.678 176.295 174.700 -0.138 0.000 1.030 49 T CA -2.503 59.497 62.100 -0.166 0.000 1.020 49 T CB 2.591 71.385 68.868 -0.124 0.000 1.056 49 T HN -0.098 8.098 8.240 -0.073 0.000 0.480 50 S N 4.592 120.163 115.700 -0.216 0.000 2.457 50 S HA -0.570 3.904 4.470 0.007 0.000 0.269 50 S C 1.272 175.864 174.600 -0.014 0.000 1.139 50 S CA 3.703 61.845 58.200 -0.096 0.000 1.176 50 S CB -0.432 62.680 63.200 -0.147 0.000 1.088 50 S HN 0.302 8.403 8.310 -0.349 0.000 0.443 51 Q N -0.310 119.465 119.800 -0.041 0.000 2.451 51 Q HA -0.045 4.285 4.340 -0.016 0.000 0.206 51 Q C -0.329 175.672 176.000 0.001 0.000 0.947 51 Q CA 0.305 56.096 55.803 -0.021 0.000 0.937 51 Q CB 0.395 29.113 28.738 -0.033 0.000 1.025 51 Q HN 0.028 8.257 8.270 -0.068 0.000 0.511 52 D N 0.732 121.133 120.400 0.002 0.000 3.659 52 D HA -0.313 4.322 4.640 -0.008 0.000 0.218 52 D C -0.752 175.567 176.300 0.033 0.000 1.220 52 D CA 0.610 54.616 54.000 0.009 0.000 0.803 52 D CB -0.764 40.045 40.800 0.016 0.000 1.180 52 D HN -0.080 8.094 8.370 -0.012 0.189 0.610 53 K N 2.789 123.202 120.400 0.023 0.000 2.098 53 K HA 0.201 4.550 4.320 0.049 0.000 0.258 53 K C 1.010 177.637 176.600 0.044 0.000 0.973 53 K CA -1.884 54.425 56.287 0.036 0.000 0.898 53 K CB 1.873 34.389 32.500 0.026 0.000 1.057 53 K HN -0.423 7.832 8.250 0.009 0.000 0.447 54 A N 2.314 125.173 122.820 0.064 0.000 1.869 54 A HA -0.253 4.123 4.320 0.094 0.000 0.218 54 A C -0.118 177.503 177.584 0.061 0.000 1.203 54 A CA 4.943 57.026 52.037 0.078 0.000 0.638 54 A CB -2.574 16.477 19.000 0.086 0.000 0.831 54 A HN 0.632 8.821 8.150 0.066 0.000 0.450 55 P HA -0.168 4.284 4.420 0.053 0.000 0.230 55 P C 0.018 177.333 177.300 0.024 0.000 1.158 55 P CA 1.787 64.912 63.100 0.042 0.000 0.769 55 P CB -0.581 31.141 31.700 0.038 0.000 0.807 56 A N -0.639 122.191 122.820 0.018 0.000 1.861 56 A HA -0.106 4.214 4.320 -0.000 0.000 0.212 56 A C 1.999 179.578 177.584 -0.008 0.000 1.199 56 A CA 2.712 54.750 52.037 0.002 0.000 0.613 56 A CB -0.441 18.557 19.000 -0.003 0.000 0.846 56 A HN -0.510 7.456 8.150 0.024 0.199 0.446 57 V N -0.315 119.594 119.914 -0.008 0.000 2.453 57 V HA -0.453 3.640 4.120 -0.046 0.000 0.252 57 V C 2.113 178.201 176.094 -0.010 0.000 1.068 57 V CA 4.826 67.110 62.300 -0.026 0.000 1.070 57 V CB -0.202 31.597 31.823 -0.040 0.000 0.664 57 V HN -0.082 8.110 8.190 0.003 0.000 0.461 58 I N -1.419 119.156 120.570 0.009 0.000 2.439 58 I HA -0.506 3.660 4.170 -0.007 0.000 0.251 58 I C 1.283 177.383 176.117 -0.030 0.000 1.139 58 I CA 4.321 65.619 61.300 -0.003 0.000 1.438 58 I CB -0.131 37.886 38.000 0.028 0.000 1.085 58 I HN -0.431 7.767 8.210 0.020 0.024 0.427 59 R N -0.242 120.247 120.500 -0.017 0.000 2.096 59 R HA -0.406 3.917 4.340 -0.027 0.000 0.235 59 R C 1.952 178.236 176.300 -0.027 0.000 1.127 59 R CA 3.625 59.712 56.100 -0.022 0.000 0.968 59 R CB -0.599 29.694 30.300 -0.013 0.000 0.861 59 R HN -0.608 7.546 8.270 -0.006 0.112 0.440 60 K N -0.956 119.429 120.400 -0.025 0.000 2.007 60 K HA -0.233 4.071 4.320 -0.027 0.000 0.206 60 K C 2.126 178.715 176.600 -0.019 0.000 1.047 60 K CA 2.767 59.039 56.287 -0.026 0.000 0.937 60 K CB -0.214 32.267 32.500 -0.032 0.000 0.718 60 K HN -0.510 7.718 8.250 -0.023 0.008 0.438 61 A N -1.388 121.429 122.820 -0.005 0.000 1.978 61 A HA -0.329 4.021 4.320 0.049 0.000 0.220 61 A C 1.975 179.598 177.584 0.065 0.000 1.170 61 A CA 3.094 55.157 52.037 0.043 0.000 0.636 61 A CB -0.549 18.482 19.000 0.052 0.000 0.810 61 A HN -0.283 7.859 8.150 -0.012 0.000 0.448 62 M N -1.949 117.635 119.600 -0.026 0.000 2.098 62 M HA -0.375 4.053 4.480 -0.087 0.000 0.262 62 M C 2.163 178.449 176.300 -0.023 0.000 1.072 62 M CA 4.327 59.585 55.300 -0.071 0.000 1.133 62 M CB 0.141 32.657 32.600 -0.142 0.000 1.344 62 M HN 0.033 8.174 8.290 -0.042 0.124 0.414 63 D N -0.753 119.630 120.400 -0.029 0.000 2.203 63 D HA -0.312 4.315 4.640 -0.023 0.000 0.199 63 D C 2.022 178.303 176.300 -0.031 0.000 0.997 63 D CA 2.947 56.932 54.000 -0.026 0.000 0.863 63 D CB 0.021 40.806 40.800 -0.027 0.000 0.928 63 D HN -0.406 7.943 8.370 -0.035 0.000 0.458 64 K N -2.804 117.570 120.400 -0.043 0.000 2.025 64 K HA -0.246 4.018 4.320 -0.093 0.000 0.207 64 K C 2.187 178.690 176.600 -0.162 0.000 1.049 64 K CA 2.711 58.935 56.287 -0.106 0.000 0.933 64 K CB 0.295 32.718 32.500 -0.129 0.000 0.714 64 K HN -0.537 7.584 8.250 -0.027 0.113 0.438 65 H N -4.541 114.498 119.070 -0.051 0.000 2.539 65 H HA -0.086 4.449 4.556 -0.036 0.000 0.267 65 H C -0.737 174.563 175.328 -0.047 0.000 0.982 65 H CA 0.858 56.875 56.048 -0.052 0.000 1.146 65 H CB -0.077 29.639 29.762 -0.077 0.000 1.382 65 H HN -0.773 7.451 8.280 0.071 0.098 0.577 66 N N -3.811 114.914 118.700 0.041 0.000 2.756 66 N HA -0.316 4.425 4.740 0.003 0.000 0.248 66 N C -0.769 174.754 175.510 0.021 0.000 1.062 66 N CA 1.165 54.226 53.050 0.018 0.000 0.696 66 N CB -2.308 36.186 38.487 0.012 0.000 0.946 66 N HN -0.336 7.870 8.380 0.015 0.183 0.548 67 L N -2.403 118.823 121.223 0.004 0.000 3.100 67 L HA 0.203 4.550 4.340 0.010 0.000 0.259 67 L C 0.422 177.283 176.870 -0.015 0.000 1.316 67 L CA -1.069 53.765 54.840 -0.011 0.000 0.992 67 L CB -0.428 41.594 42.059 -0.063 0.000 1.390 67 L HN -0.827 7.402 8.230 -0.003 0.000 0.550 68 E N -0.744 119.454 120.200 -0.003 0.000 2.333 68 E HA -0.334 4.013 4.350 -0.005 0.000 0.198 68 E C 0.583 177.194 176.600 0.018 0.000 1.007 68 E CA 2.199 58.601 56.400 0.003 0.000 0.845 68 E CB -0.794 28.907 29.700 0.002 0.000 0.766 68 E HN 0.252 8.537 8.360 -0.000 0.074 0.507 69 E N -3.653 116.562 120.200 0.025 0.000 2.208 69 E HA -0.270 4.093 4.350 0.023 0.000 0.202 69 E C 0.392 177.020 176.600 0.047 0.000 1.014 69 E CA 1.484 57.904 56.400 0.033 0.000 0.819 69 E CB -0.177 29.544 29.700 0.037 0.000 0.735 69 E HN 0.307 8.631 8.360 0.021 0.049 0.469 70 E N -2.644 117.602 120.200 0.078 0.000 2.423 70 E HA 0.263 4.656 4.350 0.071 0.000 0.269 70 E C -2.125 174.539 176.600 0.105 0.000 0.948 70 E CA -1.793 54.675 56.400 0.112 0.000 0.802 70 E CB 4.152 33.983 29.700 0.220 0.000 1.339 70 E HN -0.751 7.623 8.360 0.073 0.030 0.445 71 E N -0.567 119.703 120.200 0.116 0.000 2.292 71 E HA 0.125 4.509 4.350 0.056 0.000 0.258 71 E C -0.293 176.394 176.600 0.145 0.000 1.115 71 E CA -1.545 54.910 56.400 0.091 0.000 0.929 71 E CB 0.178 29.916 29.700 0.063 0.000 1.161 71 E HN 0.299 8.726 8.360 0.111 0.000 0.453 72 P HA -0.007 4.461 4.420 0.080 0.000 0.218 72 P C 0.307 177.694 177.300 0.146 0.000 1.152 72 P CA 1.777 64.936 63.100 0.097 0.000 0.826 72 P CB 0.680 32.406 31.700 0.044 0.000 0.790 73 E N -4.115 116.144 120.200 0.099 0.000 2.267 73 E HA -0.266 4.125 4.350 0.069 0.000 0.197 73 E C 0.214 176.856 176.600 0.069 0.000 0.998 73 E CA 2.031 58.474 56.400 0.073 0.000 0.830 73 E CB -1.119 28.608 29.700 0.045 0.000 0.751 73 E HN 0.087 8.493 8.360 0.076 0.000 0.491 74 D N -2.069 118.390 120.400 0.099 0.000 2.434 74 D HA 0.062 4.672 4.640 -0.051 0.000 0.232 74 D C -1.640 174.575 176.300 -0.143 0.000 1.166 74 D CA -0.490 53.504 54.000 -0.011 0.000 0.830 74 D CB -0.116 40.669 40.800 -0.025 0.000 0.960 74 D HN -0.683 7.627 8.370 0.154 0.153 0.497 75 Y N -2.287 118.009 120.300 -0.008 0.000 2.401 75 Y HA 0.342 5.048 4.550 -0.014 -0.164 0.330 75 Y C -1.093 174.815 175.900 0.013 0.000 1.071 75 Y CA -0.797 57.301 58.100 -0.004 0.000 1.049 75 Y CB 3.992 42.450 38.460 -0.003 0.000 1.239 75 Y HN -0.610 7.675 8.280 0.172 0.099 0.437 76 E N 2.276 122.548 120.200 0.120 0.000 2.354 76 E HA 0.125 4.529 4.350 0.090 0.000 0.269 76 E C -1.643 175.042 176.600 0.141 0.000 1.036 76 E CA -1.520 54.940 56.400 0.099 0.000 0.876 76 E CB 1.508 31.237 29.700 0.049 0.000 1.009 76 E HN 0.538 8.838 8.360 0.046 0.088 0.416 77 L N 5.294 126.598 121.223 0.134 0.000 2.272 77 L HA 0.451 5.042 4.340 0.198 -0.132 0.289 77 L C -2.028 174.922 176.870 0.133 0.000 1.032 77 L CA -0.787 54.158 54.840 0.175 0.000 0.810 77 L CB 1.802 43.985 42.059 0.207 0.000 1.205 77 L HN 0.397 8.696 8.230 0.114 0.000 0.422 78 L N 5.805 127.093 121.223 0.108 0.000 2.365 78 L HA 0.709 5.207 4.340 -0.008 -0.163 0.273 78 L C -1.496 175.288 176.870 -0.144 0.000 1.000 78 L CA -2.311 52.531 54.840 0.002 0.000 0.819 78 L CB 2.377 44.442 42.059 0.011 0.000 1.284 78 L HN 0.830 9.153 8.230 0.155 0.000 0.418 79 Q N 2.642 122.272 119.800 -0.283 0.000 2.282 79 Q HA 0.580 4.562 4.340 -0.888 -0.175 0.260 79 Q C -1.124 174.709 176.000 -0.279 0.000 0.964 79 Q CA -1.688 53.777 55.803 -0.563 0.000 0.880 79 Q CB 3.402 31.745 28.738 -0.657 0.000 1.286 79 Q HN 0.288 8.323 8.270 -0.182 0.125 0.445 80 I N 5.250 125.683 120.570 -0.228 0.000 2.336 80 I HA -0.046 4.073 4.170 -0.085 0.000 0.292 80 I C -1.209 174.844 176.117 -0.106 0.000 0.991 80 I CA 0.543 61.781 61.300 -0.104 0.000 1.227 80 I CB 0.570 38.555 38.000 -0.025 0.000 1.366 80 I HN 0.592 8.512 8.210 -0.286 0.118 0.466 81 L N 6.669 127.842 121.223 -0.084 0.000 2.738 81 L HA 0.351 4.634 4.340 -0.095 0.000 0.178 81 L C 0.491 177.326 176.870 -0.058 0.000 1.281 81 L CA -0.355 54.437 54.840 -0.080 0.000 0.864 81 L CB 0.381 42.395 42.059 -0.075 0.000 1.224 81 L HN 0.471 8.658 8.230 -0.073 0.000 0.520 82 S N -1.350 114.323 115.700 -0.045 0.000 2.713 82 S HA 0.072 4.521 4.470 -0.035 0.000 0.277 82 S C -0.515 174.072 174.600 -0.022 0.000 1.168 82 S CA -1.134 57.047 58.200 -0.033 0.000 0.994 82 S CB 0.967 64.149 63.200 -0.029 0.000 1.054 82 S HN -0.725 7.558 8.310 -0.045 0.000 0.555 83 D N -1.088 119.304 120.400 -0.015 0.000 2.977 83 D HA -0.030 4.610 4.640 0.001 0.000 0.241 83 D C -1.071 175.227 176.300 -0.003 0.000 1.206 83 D CA 0.649 54.646 54.000 -0.005 0.000 0.902 83 D CB -1.427 39.371 40.800 -0.003 0.000 1.131 83 D HN 0.253 8.613 8.370 -0.017 0.000 0.447 84 D N -2.727 117.669 120.400 -0.007 0.000 2.404 84 D HA -0.127 4.511 4.640 -0.003 0.000 0.754 84 D C -1.247 175.046 176.300 -0.012 0.000 0.396 84 D CA 0.860 54.856 54.000 -0.007 0.000 1.253 84 D CB 0.808 41.603 40.800 -0.007 0.000 1.156 84 D HN -0.303 7.965 8.370 -0.011 0.096 0.335 85 R N 1.469 121.958 120.500 -0.019 0.000 2.196 85 R HA 0.147 4.474 4.340 -0.021 0.000 0.340 85 R C -1.327 174.952 176.300 -0.035 0.000 1.043 85 R CA -0.514 55.570 56.100 -0.025 0.000 0.883 85 R CB 0.040 30.322 30.300 -0.029 0.000 1.078 85 R HN -0.060 8.106 8.270 -0.020 0.092 0.462 86 K N 3.369 123.750 120.400 -0.033 0.000 2.295 86 K HA 0.838 5.270 4.320 -0.062 -0.149 0.239 86 K C -1.147 175.425 176.600 -0.046 0.000 0.991 86 K CA -1.709 54.551 56.287 -0.045 0.000 0.845 86 K CB 3.326 35.808 32.500 -0.030 0.000 1.197 86 K HN 0.153 8.388 8.250 -0.025 0.000 0.441 87 L N 0.286 121.470 121.223 -0.065 0.000 2.309 87 L HA 0.516 4.835 4.340 -0.035 0.000 0.261 87 L C -1.761 175.084 176.870 -0.041 0.000 1.021 87 L CA -1.463 53.345 54.840 -0.054 0.000 0.823 87 L CB 4.605 46.620 42.059 -0.074 0.000 1.366 87 L HN 0.511 8.591 8.230 -0.088 0.097 0.423 88 K N 1.846 122.238 120.400 -0.013 0.000 2.378 88 K HA 0.503 4.988 4.320 0.016 -0.156 0.252 88 K C -1.139 175.482 176.600 0.034 0.000 0.931 88 K CA -1.000 55.295 56.287 0.013 0.000 0.794 88 K CB 2.615 35.125 32.500 0.016 0.000 1.181 88 K HN 0.117 8.360 8.250 -0.010 0.000 0.425 89 I N 5.254 125.863 120.570 0.064 0.000 2.378 89 I HA 0.453 4.671 4.170 0.080 0.000 0.291 89 I C -2.146 174.019 176.117 0.082 0.000 0.992 89 I CA -3.047 58.308 61.300 0.091 0.000 1.154 89 I CB 1.553 39.645 38.000 0.153 0.000 1.315 89 I HN 0.478 8.731 8.210 0.071 0.000 0.448 90 P HA 0.202 4.653 4.420 0.052 0.000 0.274 90 P C 0.525 177.864 177.300 0.064 0.000 1.256 90 P CA -1.139 61.997 63.100 0.059 0.000 0.795 90 P CB 0.996 32.727 31.700 0.050 0.000 1.038 91 E N -0.767 119.465 120.200 0.053 0.000 2.267 91 E HA -0.350 4.034 4.350 0.057 0.000 0.197 91 E C -0.432 176.198 176.600 0.049 0.000 0.998 91 E CA 2.564 58.994 56.400 0.050 0.000 0.830 91 E CB 0.100 29.823 29.700 0.040 0.000 0.751 91 E HN 0.439 8.826 8.360 0.046 0.000 0.491 92 N N -5.878 112.851 118.700 0.050 0.000 2.082 92 N HA 0.003 4.769 4.740 0.044 0.000 0.228 92 N C -1.710 173.834 175.510 0.057 0.000 1.341 92 N CA -0.662 52.416 53.050 0.045 0.000 0.873 92 N CB 1.022 39.529 38.487 0.034 0.000 1.137 92 N HN -0.451 7.912 8.380 0.051 0.047 0.505 93 A N 1.180 124.043 122.820 0.071 0.000 2.526 93 A HA -0.141 4.230 4.320 0.086 0.000 0.267 93 A C -0.484 177.166 177.584 0.110 0.000 1.095 93 A CA 0.258 52.349 52.037 0.091 0.000 0.775 93 A CB -0.388 18.672 19.000 0.099 0.000 1.036 93 A HN -0.749 7.335 8.150 0.070 0.107 0.510 94 N N 4.481 123.248 118.700 0.111 0.000 2.291 94 N HA -0.403 4.658 4.740 0.101 -0.260 0.281 94 N C 1.306 176.936 175.510 0.199 0.000 1.388 94 N CA -0.169 52.962 53.050 0.136 0.000 0.920 94 N CB -0.592 37.968 38.487 0.121 0.000 1.276 94 N HN -0.010 8.427 8.380 0.096 0.000 0.493 95 V N 4.097 124.115 119.914 0.174 0.000 2.277 95 V HA -0.515 3.740 4.120 0.226 0.000 0.253 95 V C 1.721 177.961 176.094 0.243 0.000 1.067 95 V CA 4.632 67.051 62.300 0.199 0.000 1.047 95 V CB -0.409 31.481 31.823 0.112 0.000 0.649 95 V HN 0.368 8.668 8.190 0.129 -0.032 0.447 96 F N -0.481 119.533 119.950 0.106 0.000 2.225 96 F HA -0.330 4.227 4.527 0.051 0.000 0.302 96 F C -0.005 175.963 175.800 0.281 0.000 1.068 96 F CA 2.756 60.841 58.000 0.141 0.000 1.327 96 F CB 0.194 39.270 39.000 0.125 0.000 1.043 96 F HN -0.385 8.638 8.300 0.345 -0.516 0.506 97 Y N -4.608 115.714 120.300 0.036 0.000 2.481 97 Y HA 0.024 4.508 4.550 -0.110 0.000 0.247 97 Y C -0.651 175.261 175.900 0.019 0.000 1.151 97 Y CA -0.292 57.803 58.100 -0.009 0.000 1.238 97 Y CB 1.345 39.843 38.460 0.064 0.000 1.179 97 Y HN -0.411 7.989 8.280 0.445 0.147 0.524 98 A N -1.523 121.391 122.820 0.157 0.000 2.564 98 A HA 0.289 4.664 4.320 0.092 0.000 0.279 98 A C -1.056 176.586 177.584 0.098 0.000 1.232 98 A CA 0.197 52.306 52.037 0.121 0.000 0.950 98 A CB 1.082 20.169 19.000 0.145 0.000 1.138 98 A HN -0.295 7.832 8.150 0.192 0.138 0.526 99 M N -2.004 117.649 119.600 0.088 0.000 2.598 99 M HA 0.143 4.785 4.480 0.056 -0.129 0.317 99 M C -1.251 175.060 176.300 0.019 0.000 1.179 99 M CA -1.209 54.149 55.300 0.096 0.000 0.936 99 M CB 3.437 36.206 32.600 0.282 0.000 1.713 99 M HN -0.742 7.524 8.290 0.062 0.061 0.460 100 N N 2.172 120.861 118.700 -0.018 0.000 2.406 100 N HA -0.092 4.617 4.740 -0.052 0.000 0.265 100 N C 0.934 176.417 175.510 -0.046 0.000 1.203 100 N CA 0.606 53.627 53.050 -0.047 0.000 0.945 100 N CB 0.178 38.623 38.487 -0.069 0.000 1.165 100 N HN 0.245 8.969 8.380 -0.045 -0.371 0.485 101 S N 6.293 121.960 115.700 -0.055 0.000 2.368 101 S HA -0.234 4.239 4.470 0.004 0.000 0.225 101 S C 0.403 174.937 174.600 -0.110 0.000 1.030 101 S CA 2.785 60.949 58.200 -0.060 0.000 0.999 101 S CB -0.312 62.838 63.200 -0.084 0.000 0.844 101 S HN 0.239 8.508 8.310 -0.069 0.000 0.459 102 T N -2.661 111.837 114.554 -0.094 0.000 2.996 102 T HA -0.123 4.174 4.350 -0.088 0.000 0.271 102 T C -0.330 174.302 174.700 -0.112 0.000 1.126 102 T CA 1.325 63.370 62.100 -0.092 0.000 1.103 102 T CB -0.187 68.639 68.868 -0.070 0.000 0.870 102 T HN -0.313 7.874 8.240 -0.081 0.004 0.528 103 A N 2.202 124.940 122.820 -0.137 0.000 3.538 103 A HA 0.141 4.385 4.320 -0.126 0.000 0.174 103 A C -1.746 175.688 177.584 -0.249 0.000 1.733 103 A CA -0.699 51.247 52.037 -0.152 0.000 0.888 103 A CB 1.697 20.623 19.000 -0.123 0.000 1.804 103 A HN -0.386 7.602 8.150 -0.131 0.084 0.626 104 N N -1.448 117.110 118.700 -0.235 0.000 2.362 104 N HA 0.148 4.577 4.740 -0.518 0.000 0.299 104 N C -0.176 175.216 175.510 -0.197 0.000 1.170 104 N CA -1.341 51.526 53.050 -0.306 0.000 0.825 104 N CB 1.949 40.337 38.487 -0.165 0.000 1.299 104 N HN 0.106 8.387 8.380 -0.165 0.000 0.502 105 Y N -0.673 119.694 120.300 0.112 0.000 3.040 105 Y HA 0.083 4.881 4.550 0.414 0.000 0.392 105 Y C -1.205 174.940 175.900 0.409 0.000 1.105 105 Y CA -1.632 56.656 58.100 0.313 0.000 1.950 105 Y CB -1.728 36.880 38.460 0.246 0.000 2.014 105 Y HN 0.396 8.462 8.280 -0.356 0.000 0.433 106 D N 0.394 120.962 120.400 0.280 0.000 2.168 106 D HA 0.357 5.318 4.640 0.352 -0.110 0.246 106 D C -1.113 175.261 176.300 0.123 0.000 1.050 106 D CA -0.284 53.868 54.000 0.253 0.000 0.857 106 D CB 2.178 43.028 40.800 0.084 0.000 1.169 106 D HN -0.387 7.954 8.370 0.068 0.070 0.453 107 F N 1.503 121.572 119.950 0.198 0.000 2.569 107 F HA 0.734 5.550 4.527 0.131 -0.211 0.312 107 F C -1.391 174.510 175.800 0.167 0.000 1.109 107 F CA -1.208 56.889 58.000 0.162 0.000 0.919 107 F CB 4.584 43.669 39.000 0.142 0.000 1.211 107 F HN 0.756 9.405 8.300 0.581 0.000 0.446 108 V N 1.753 121.793 119.914 0.209 0.000 2.513 108 V HA 0.691 5.084 4.120 0.111 -0.206 0.299 108 V C -1.754 174.423 176.094 0.139 0.000 1.035 108 V CA -1.821 60.556 62.300 0.129 0.000 0.889 108 V CB 2.816 34.678 31.823 0.064 0.000 0.988 108 V HN 1.096 9.248 8.190 0.132 0.117 0.440 109 L N 7.901 129.183 121.223 0.098 0.000 2.277 109 L HA 0.667 5.281 4.340 0.170 -0.172 0.284 109 L C -2.209 174.777 176.870 0.193 0.000 1.028 109 L CA -1.436 53.481 54.840 0.129 0.000 0.835 109 L CB 1.707 43.775 42.059 0.014 0.000 1.215 109 L HN 0.733 8.989 8.230 0.043 0.000 0.425 110 K N 6.051 126.586 120.400 0.224 0.000 2.203 110 K HA 0.546 5.139 4.320 0.116 -0.203 0.251 110 K C -1.373 175.215 176.600 -0.020 0.000 0.944 110 K CA -2.224 54.135 56.287 0.120 0.000 0.829 110 K CB 3.836 36.359 32.500 0.037 0.000 1.125 110 K HN 0.401 8.774 8.250 0.205 0.000 0.430 111 K N 1.497 121.700 120.400 -0.327 0.000 2.118 111 K HA 0.106 3.630 4.320 -1.594 -0.160 0.264 111 K C 1.241 177.593 176.600 -0.414 0.000 1.000 111 K CA -0.709 55.074 56.287 -0.840 0.000 0.929 111 K CB 1.440 33.481 32.500 -0.766 0.000 1.021 111 K HN 0.178 8.558 8.250 -0.169 -0.231 0.463 112 R N 6.235 126.496 120.500 -0.397 0.000 4.779 112 R HA 0.082 4.330 4.340 -0.154 0.000 0.217 112 R C -0.763 175.406 176.300 -0.218 0.000 1.934 112 R CA -0.807 55.163 56.100 -0.217 0.000 1.623 112 R CB -1.461 28.747 30.300 -0.154 0.000 1.364 112 R HN 0.098 8.056 8.270 -0.524 -0.002 0.799 113 T N 1.679 116.078 114.554 -0.258 0.000 2.734 113 T HA -0.144 3.910 4.350 -0.493 0.000 0.314 113 T C 1.038 175.650 174.700 -0.145 0.000 1.057 113 T CA -0.309 61.572 62.100 -0.365 0.000 1.047 113 T CB 0.399 69.047 68.868 -0.367 0.000 0.991 113 T HN -0.365 7.614 8.240 -0.248 0.113 0.540 114 F N -1.142 118.778 119.950 -0.050 0.000 2.546 114 F HA 0.002 4.509 4.527 -0.034 0.000 0.379 114 F C -1.106 174.675 175.800 -0.031 0.000 1.179 114 F CA -1.300 56.679 58.000 -0.036 0.000 1.337 114 F CB -2.817 36.166 39.000 -0.029 0.000 1.764 114 F HN 0.242 7.873 8.300 -1.115 0.000 0.673 115 T N 0.000 114.686 114.554 0.220 0.000 3.816 115 T HA 0.000 4.415 4.350 0.109 0.000 0.228 115 T CA 0.000 62.182 62.100 0.138 0.000 1.349 115 T CB 0.000 68.961 68.868 0.154 0.000 0.612 115 T HN 0.000 8.284 8.240 0.132 0.036 0.658