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 2jxb_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMKERPPPVP NPDYNSLKKG SLVKNLHMTE EVIVIAKWDY TAQQDQELDI DATA SEQUENCE KKNERLWLLD DSKTWWRVRN AANRTGYVPS NYVERK 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 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 1 H C 0.000 175.324 175.328 -0.007 0.000 0.993 1 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 1 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 2 M N 1.684 121.368 119.600 0.139 0.000 2.294 2 M HA 0.173 4.682 4.480 0.049 0.000 0.280 2 M C -1.345 174.975 176.300 0.035 0.000 1.085 2 M CA -0.245 55.093 55.300 0.064 0.000 0.969 2 M CB 2.672 35.300 32.600 0.048 0.000 1.770 2 M HN -0.234 8.152 8.290 0.161 0.000 0.485 3 K N 2.914 123.323 120.400 0.015 0.000 2.286 3 K HA 0.090 4.408 4.320 -0.003 0.000 0.256 3 K C -0.851 175.743 176.600 -0.011 0.000 0.999 3 K CA -0.107 56.180 56.287 -0.001 0.000 0.908 3 K CB 0.628 33.124 32.500 -0.006 0.000 0.981 3 K HN 0.145 8.405 8.250 0.016 0.000 0.500 4 E N 1.949 122.134 120.200 -0.025 0.000 2.035 4 E HA 0.237 4.565 4.350 -0.037 0.000 0.271 4 E C -0.828 175.730 176.600 -0.070 0.000 0.953 4 E CA -0.210 56.164 56.400 -0.043 0.000 0.777 4 E CB -0.074 29.599 29.700 -0.045 0.000 1.104 4 E HN 0.189 8.533 8.360 -0.026 0.000 0.408 5 R N 3.230 123.686 120.500 -0.073 0.000 2.734 5 R HA 0.336 4.584 4.340 -0.154 0.000 0.271 5 R C -2.475 173.760 176.300 -0.107 0.000 1.021 5 R CA -2.153 53.886 56.100 -0.101 0.000 0.893 5 R CB 1.756 32.023 30.300 -0.054 0.000 1.244 5 R HN 0.018 8.255 8.270 -0.056 0.000 0.464 6 P HA 0.230 4.555 4.420 -0.158 0.000 0.273 6 P C -1.697 175.561 177.300 -0.069 0.000 1.250 6 P CA -1.000 62.000 63.100 -0.167 0.000 0.793 6 P CB -0.484 31.025 31.700 -0.317 0.000 1.011 7 P HA 0.161 4.592 4.420 0.019 0.000 0.273 7 P C -1.684 175.672 177.300 0.094 0.000 1.250 7 P CA -1.309 61.792 63.100 0.001 0.000 0.793 7 P CB -0.699 30.987 31.700 -0.024 0.000 1.011 8 P HA 0.010 4.623 4.420 0.323 0.000 0.275 8 P C -0.227 177.242 177.300 0.282 0.000 1.270 8 P CA -0.776 62.467 63.100 0.238 0.000 0.791 8 P CB 0.984 32.782 31.700 0.165 0.000 1.089 9 V N -4.935 115.181 119.914 0.338 0.000 2.788 9 V HA 0.057 4.367 4.120 0.317 0.000 0.307 9 V C -0.470 175.768 176.094 0.240 0.000 1.069 9 V CA -1.149 61.345 62.300 0.323 0.000 1.173 9 V CB -0.812 31.311 31.823 0.500 0.000 0.925 9 V HN 0.116 8.512 8.190 0.343 0.000 0.492 10 P HA -0.020 4.449 4.420 0.083 0.000 0.244 10 P C -1.539 175.890 177.300 0.215 0.000 1.723 10 P CA -0.308 62.864 63.100 0.120 0.000 1.110 10 P CB -2.050 29.652 31.700 0.004 0.000 1.972 11 N N -0.919 117.887 118.700 0.177 0.000 2.620 11 N HA -0.335 4.450 4.740 0.075 0.000 0.293 11 N C -2.140 173.437 175.510 0.111 0.000 1.178 11 N CA 0.076 53.192 53.050 0.110 0.000 0.750 11 N CB -1.474 37.048 38.487 0.058 0.000 0.949 11 N HN -0.100 8.329 8.380 0.154 0.043 0.555 12 P HA -0.072 4.058 4.420 -0.482 0.000 0.271 12 P C -1.353 175.517 177.300 -0.717 0.000 1.216 12 P CA 0.224 63.028 63.100 -0.494 0.000 0.771 12 P CB 0.624 31.825 31.700 -0.832 0.000 0.864 13 D N 1.929 121.900 120.400 -0.716 0.000 2.861 13 D HA 0.258 4.599 4.640 -0.498 0.000 0.357 13 D C -0.641 175.380 176.300 -0.465 0.000 1.250 13 D CA -0.238 53.468 54.000 -0.488 0.000 0.802 13 D CB 0.138 40.815 40.800 -0.206 0.000 1.141 13 D HN 0.482 8.431 8.370 -0.702 0.000 0.489 14 Y N -5.648 114.391 120.300 -0.434 0.000 2.430 14 Y HA 0.216 4.513 4.550 -0.421 0.000 0.248 14 Y C -1.320 174.385 175.900 -0.326 0.000 1.108 14 Y CA -1.934 55.879 58.100 -0.478 0.000 1.264 14 Y CB 0.589 38.586 38.460 -0.771 0.000 1.172 14 Y HN -0.301 7.020 8.280 -1.599 0.000 0.520 15 N N -1.084 117.565 118.700 -0.085 0.000 3.217 15 N HA 0.169 4.885 4.740 -0.041 0.000 0.236 15 N C -1.536 173.921 175.510 -0.088 0.000 1.136 15 N CA 0.419 53.459 53.050 -0.016 0.000 0.997 15 N CB 1.750 40.295 38.487 0.098 0.000 1.658 15 N HN -0.418 7.718 8.380 -0.407 0.000 0.527 16 S N 2.173 117.834 115.700 -0.065 0.000 3.324 16 S HA 0.069 4.502 4.470 -0.062 0.000 0.229 16 S C -0.406 174.171 174.600 -0.039 0.000 1.043 16 S CA 0.435 58.596 58.200 -0.065 0.000 1.107 16 S CB 1.073 64.219 63.200 -0.089 0.000 1.057 16 S HN 0.293 8.574 8.310 -0.048 0.000 0.418 17 L N 2.797 123.999 121.223 -0.035 0.000 2.466 17 L HA 0.178 4.504 4.340 -0.023 0.000 0.257 17 L C 0.768 177.627 176.870 -0.018 0.000 1.189 17 L CA 0.134 54.960 54.840 -0.024 0.000 0.813 17 L CB 0.497 42.543 42.059 -0.023 0.000 1.118 17 L HN -0.109 8.096 8.230 -0.041 0.000 0.471 18 K N 0.365 120.757 120.400 -0.014 0.000 2.001 18 K HA -0.135 4.179 4.320 -0.010 0.000 0.208 18 K C 0.553 177.148 176.600 -0.009 0.000 1.048 18 K CA 0.916 57.197 56.287 -0.010 0.000 0.932 18 K CB 0.207 32.702 32.500 -0.008 0.000 0.715 18 K HN 0.072 8.314 8.250 -0.014 0.000 0.437 19 K N 1.242 121.636 120.400 -0.009 0.000 2.412 19 K HA -0.018 4.298 4.320 -0.006 0.000 0.281 19 K C 0.377 176.972 176.600 -0.008 0.000 1.027 19 K CA 0.019 56.302 56.287 -0.007 0.000 0.989 19 K CB 0.459 32.955 32.500 -0.006 0.000 0.935 19 K HN -0.465 7.780 8.250 -0.009 0.000 0.475 20 G N 3.015 111.811 108.800 -0.006 0.000 2.502 20 G HA2 0.181 4.136 3.960 -0.009 0.000 0.305 20 G HA3 0.181 4.138 3.960 -0.005 0.000 0.305 20 G C -1.202 173.696 174.900 -0.003 0.000 1.190 20 G CA -0.727 44.369 45.100 -0.006 0.000 0.933 20 G HN 0.301 8.588 8.290 -0.005 0.000 0.503 21 S N 0.594 116.293 115.700 -0.001 0.000 2.998 21 S HA -0.016 4.456 4.470 0.002 0.000 0.208 21 S C -0.248 174.357 174.600 0.009 0.000 0.876 21 S CA 0.421 58.623 58.200 0.003 0.000 0.836 21 S CB 0.553 63.755 63.200 0.003 0.000 0.817 21 S HN -0.032 8.276 8.310 -0.003 0.000 0.631 22 L N 0.992 122.223 121.223 0.014 0.000 3.092 22 L HA -0.090 4.268 4.340 0.031 0.000 0.617 22 L C -1.578 175.305 176.870 0.022 0.000 1.006 22 L CA 0.589 55.442 54.840 0.022 0.000 1.302 22 L CB 0.256 42.326 42.059 0.017 0.000 1.573 22 L HN -0.296 7.941 8.230 0.012 0.000 0.771 23 V N 0.456 120.388 119.914 0.029 0.000 2.771 23 V HA 0.209 4.342 4.120 0.021 0.000 0.355 23 V C -1.545 174.566 176.094 0.029 0.000 1.289 23 V CA -0.678 61.637 62.300 0.025 0.000 1.231 23 V CB 0.276 32.112 31.823 0.022 0.000 1.396 23 V HN -0.081 8.131 8.190 0.037 0.000 0.628 24 K N 4.131 124.551 120.400 0.034 0.000 2.338 24 K HA 0.023 4.364 4.320 0.036 0.000 0.290 24 K C -0.769 175.846 176.600 0.025 0.000 1.069 24 K CA 0.599 56.906 56.287 0.034 0.000 0.941 24 K CB -0.195 32.329 32.500 0.040 0.000 1.023 24 K HN 0.055 8.325 8.250 0.034 0.000 0.477 25 N N 2.422 121.135 118.700 0.021 0.000 3.054 25 N HA 0.051 4.806 4.740 0.025 0.000 0.182 25 N C -1.745 173.777 175.510 0.021 0.000 1.267 25 N CA 0.690 53.754 53.050 0.022 0.000 1.495 25 N CB -1.090 37.410 38.487 0.022 0.000 1.612 25 N HN 0.443 8.834 8.380 0.018 0.000 0.625 26 L N 0.514 121.743 121.223 0.011 0.000 2.466 26 L HA 0.222 4.571 4.340 0.015 0.000 0.258 26 L C -0.503 176.357 176.870 -0.016 0.000 0.973 26 L CA -0.661 54.166 54.840 -0.021 0.000 0.826 26 L CB 2.863 44.874 42.059 -0.080 0.000 1.372 26 L HN -0.819 7.418 8.230 0.012 0.000 0.409 27 H N -0.004 119.071 119.070 0.008 0.000 2.551 27 H HA 0.179 4.737 4.556 0.004 0.000 0.358 27 H C -0.908 174.424 175.328 0.007 0.000 1.151 27 H CA -0.610 55.442 56.048 0.006 0.000 1.374 27 H CB 0.734 30.499 29.762 0.004 0.000 1.473 27 H HN -0.055 8.194 8.280 -0.053 0.000 0.574 28 M N 1.410 121.068 119.600 0.095 0.000 2.271 28 M HA 0.225 4.695 4.480 -0.015 0.000 0.285 28 M C -0.493 175.864 176.300 0.095 0.000 1.059 28 M CA -0.061 55.264 55.300 0.041 0.000 0.940 28 M CB 2.510 35.110 32.600 0.001 0.000 1.636 28 M HN -0.036 8.344 8.290 0.150 0.000 0.460 29 T N 0.702 115.313 114.554 0.095 0.000 2.788 29 T HA 0.239 4.633 4.350 0.073 0.000 0.296 29 T C -0.552 174.174 174.700 0.043 0.000 1.009 29 T CA -0.070 62.076 62.100 0.076 0.000 0.949 29 T CB 0.256 69.175 68.868 0.085 0.000 0.946 29 T HN 0.212 8.502 8.240 0.083 0.000 0.453 30 E N 4.347 124.572 120.200 0.042 0.000 2.419 30 E HA -0.014 4.346 4.350 0.017 0.000 0.285 30 E C -1.970 174.659 176.600 0.048 0.000 1.079 30 E CA 0.721 57.137 56.400 0.026 0.000 0.864 30 E CB 1.905 31.607 29.700 0.003 0.000 1.216 30 E HN 0.175 8.567 8.360 0.054 0.000 0.428 31 E N 1.805 122.023 120.200 0.030 0.000 3.568 31 E HA 0.192 4.607 4.350 0.108 0.000 0.213 31 E C -1.090 175.493 176.600 -0.028 0.000 1.197 31 E CA -0.299 56.127 56.400 0.043 0.000 1.126 31 E CB -0.159 29.569 29.700 0.045 0.000 1.285 31 E HN 0.351 8.716 8.360 0.007 0.000 0.418 32 V N 1.118 121.005 119.914 -0.046 0.000 2.881 32 V HA 0.263 4.313 4.120 -0.117 0.000 0.316 32 V C -1.161 174.828 176.094 -0.175 0.000 1.070 32 V CA -1.425 60.811 62.300 -0.108 0.000 0.976 32 V CB 2.366 34.126 31.823 -0.105 0.000 1.038 32 V HN 0.215 8.404 8.190 -0.001 0.000 0.446 33 I N 2.102 122.548 120.570 -0.208 0.000 2.619 33 I HA 0.518 4.702 4.170 -0.269 -0.175 0.292 33 I C -1.513 174.512 176.117 -0.153 0.000 1.100 33 I CA -0.963 60.177 61.300 -0.267 0.000 1.043 33 I CB 3.628 41.371 38.000 -0.429 0.000 1.239 33 I HN 0.076 8.183 8.210 -0.173 0.000 0.420 34 V N 4.977 124.836 119.914 -0.092 0.000 3.193 34 V HA 0.418 4.529 4.120 -0.014 0.000 0.320 34 V C -2.006 174.064 176.094 -0.040 0.000 1.112 34 V CA -2.710 59.582 62.300 -0.014 0.000 1.026 34 V CB 3.546 35.434 31.823 0.108 0.000 1.128 34 V HN 0.124 8.259 8.190 -0.092 0.000 0.452 35 I N -0.841 119.711 120.570 -0.030 0.000 2.534 35 I HA 0.388 4.733 4.170 -0.061 -0.211 0.286 35 I C -1.460 174.596 176.117 -0.101 0.000 1.094 35 I CA -1.427 59.831 61.300 -0.070 0.000 1.055 35 I CB 3.038 40.980 38.000 -0.097 0.000 1.225 35 I HN 0.048 8.260 8.210 0.003 0.000 0.435 36 A N 8.844 131.611 122.820 -0.089 0.000 2.476 36 A HA 0.163 4.498 4.320 -0.132 -0.094 0.275 36 A C -0.048 177.380 177.584 -0.259 0.000 1.133 36 A CA -0.244 51.720 52.037 -0.121 0.000 0.797 36 A CB 0.040 19.023 19.000 -0.028 0.000 1.081 36 A HN 1.030 9.046 8.150 -0.053 0.101 0.510 37 K N 4.990 125.092 120.400 -0.497 0.000 2.113 37 K HA -0.264 3.550 4.320 -0.844 0.000 0.208 37 K C 0.191 176.089 176.600 -1.169 0.000 1.047 37 K CA 3.177 58.812 56.287 -1.087 0.000 0.928 37 K CB 0.358 31.909 32.500 -1.582 0.000 0.716 37 K HN -0.006 7.996 8.250 -0.414 0.000 0.446 38 W N -6.175 115.153 121.300 0.046 0.000 3.163 38 W HA 0.145 4.840 4.660 0.059 0.000 0.395 38 W C -2.577 174.013 176.519 0.117 0.000 1.100 38 W CA -1.511 55.885 57.345 0.084 0.000 1.134 38 W CB 1.229 30.758 29.460 0.114 0.000 1.496 38 W HN -0.913 7.078 8.180 -0.284 0.019 0.605 39 D N -0.122 120.522 120.400 0.406 0.000 2.177 39 D HA -0.038 4.889 4.640 0.226 -0.151 0.247 39 D C -1.632 174.874 176.300 0.343 0.000 1.063 39 D CA -1.016 53.151 54.000 0.278 0.000 0.867 39 D CB 1.852 42.765 40.800 0.189 0.000 1.168 39 D HN -0.186 8.458 8.370 0.456 0.000 0.445 40 Y N 5.366 125.704 120.300 0.063 0.000 2.602 40 Y HA 0.253 4.786 4.550 -0.029 0.000 0.342 40 Y C -1.871 174.024 175.900 -0.009 0.000 1.029 40 Y CA -1.061 57.025 58.100 -0.024 0.000 1.080 40 Y CB 4.217 42.593 38.460 -0.141 0.000 1.284 40 Y HN 0.623 8.941 8.280 0.258 0.117 0.485 41 T N 2.824 117.142 114.554 -0.394 0.000 2.807 41 T HA 0.180 4.477 4.350 -0.088 0.000 0.279 41 T C -1.292 173.292 174.700 -0.195 0.000 0.993 41 T CA -0.726 61.235 62.100 -0.231 0.000 0.970 41 T CB 1.734 70.464 68.868 -0.229 0.000 0.950 41 T HN -0.238 7.358 8.240 -1.073 0.000 0.441 42 A N 6.627 129.420 122.820 -0.045 0.000 2.507 42 A HA -0.144 4.216 4.320 0.067 0.000 0.281 42 A C 0.452 178.020 177.584 -0.026 0.000 1.154 42 A CA 0.812 52.852 52.037 0.006 0.000 0.828 42 A CB -0.450 18.562 19.000 0.019 0.000 1.069 42 A HN 0.423 8.890 8.150 -0.023 -0.330 0.522 43 Q N 1.983 121.779 119.800 -0.007 0.000 2.172 43 Q HA -0.278 4.039 4.340 -0.038 0.000 0.200 43 Q C -0.363 175.638 176.000 0.002 0.000 0.964 43 Q CA 1.156 56.957 55.803 -0.004 0.000 0.855 43 Q CB 0.131 28.902 28.738 0.056 0.000 0.918 43 Q HN 0.560 8.859 8.270 0.049 0.000 0.444 44 Q N -1.645 118.144 119.800 -0.018 0.000 3.156 44 Q HA 0.120 4.442 4.340 -0.030 0.000 0.301 44 Q C -0.971 174.993 176.000 -0.061 0.000 1.026 44 Q CA -1.437 54.333 55.803 -0.056 0.000 0.827 44 Q CB 1.994 30.654 28.738 -0.129 0.000 1.490 44 Q HN -0.544 7.700 8.270 -0.010 0.021 0.492 45 D N -1.250 119.108 120.400 -0.071 0.000 2.305 45 D HA -0.027 4.597 4.640 -0.027 0.000 0.206 45 D C 0.806 177.073 176.300 -0.054 0.000 0.974 45 D CA 1.593 55.565 54.000 -0.047 0.000 0.871 45 D CB 0.597 41.376 40.800 -0.034 0.000 0.947 45 D HN 0.218 8.539 8.370 -0.081 0.000 0.516 46 Q N -2.106 117.617 119.800 -0.128 0.000 2.269 46 Q HA -0.115 4.214 4.340 -0.018 0.000 0.201 46 Q C -0.055 175.918 176.000 -0.044 0.000 0.946 46 Q CA 1.684 57.418 55.803 -0.115 0.000 0.877 46 Q CB 0.532 29.097 28.738 -0.287 0.000 0.963 46 Q HN 0.388 8.544 8.270 -0.189 0.000 0.472 47 E N -3.035 117.098 120.200 -0.112 0.000 2.369 47 E HA -0.072 4.570 4.350 0.184 -0.181 0.255 47 E C -0.092 176.577 176.600 0.115 0.000 1.172 47 E CA -1.007 55.432 56.400 0.065 0.000 0.932 47 E CB 0.590 30.345 29.700 0.092 0.000 1.040 47 E HN -0.503 7.715 8.360 -0.190 0.028 0.454 48 L N 0.305 121.634 121.223 0.176 0.000 2.354 48 L HA 0.276 4.671 4.340 0.092 0.000 0.264 48 L C -1.613 175.339 176.870 0.137 0.000 1.008 48 L CA -1.542 53.374 54.840 0.127 0.000 0.819 48 L CB 3.774 45.903 42.059 0.115 0.000 1.339 48 L HN 0.058 8.441 8.230 0.256 0.000 0.420 49 D N 2.327 122.785 120.400 0.098 0.000 2.316 49 D HA 0.052 4.761 4.640 0.115 0.000 0.245 49 D C -0.800 175.562 176.300 0.103 0.000 1.171 49 D CA 0.186 54.243 54.000 0.095 0.000 0.856 49 D CB 0.207 41.041 40.800 0.057 0.000 1.090 49 D HN -0.013 8.403 8.370 0.077 0.000 0.476 50 I N -2.889 117.759 120.570 0.131 0.000 2.607 50 I HA 0.316 4.543 4.170 0.095 0.000 0.305 50 I C -0.948 175.239 176.117 0.118 0.000 0.995 50 I CA -1.925 59.443 61.300 0.113 0.000 1.148 50 I CB 2.860 40.920 38.000 0.101 0.000 1.323 50 I HN -0.085 8.228 8.210 0.172 0.000 0.461 51 K N 1.750 122.207 120.400 0.094 0.000 2.238 51 K HA 0.304 4.939 4.320 0.112 -0.248 0.239 51 K C -0.355 176.298 176.600 0.087 0.000 0.987 51 K CA -2.553 53.790 56.287 0.094 0.000 0.857 51 K CB 3.431 35.974 32.500 0.072 0.000 1.154 51 K HN 0.179 8.476 8.250 0.079 0.000 0.439 52 K N -0.032 120.430 120.400 0.103 0.000 2.451 52 K HA -0.229 4.176 4.320 0.091 -0.031 0.280 52 K C 0.086 176.701 176.600 0.026 0.000 1.020 52 K CA 1.207 57.549 56.287 0.091 0.000 1.008 52 K CB -0.409 32.176 32.500 0.140 0.000 0.917 52 K HN 0.382 8.699 8.250 0.112 0.000 0.478 53 N N 0.035 118.712 118.700 -0.038 0.000 2.753 53 N HA -0.434 4.245 4.740 -0.101 0.000 0.251 53 N C -1.320 174.171 175.510 -0.032 0.000 1.097 53 N CA 1.457 54.474 53.050 -0.056 0.000 0.786 53 N CB -0.523 37.945 38.487 -0.031 0.000 1.137 53 N HN 0.617 8.946 8.380 -0.086 0.000 0.566 54 E N -0.879 119.314 120.200 -0.013 0.000 2.316 54 E HA -0.068 4.290 4.350 0.013 0.000 0.275 54 E C -1.038 175.557 176.600 -0.008 0.000 1.029 54 E CA 0.258 56.663 56.400 0.008 0.000 0.871 54 E CB 1.074 30.797 29.700 0.038 0.000 1.022 54 E HN -0.546 7.749 8.360 -0.010 0.060 0.418 55 R N 2.545 123.040 120.500 -0.009 0.000 2.664 55 R HA 0.837 5.349 4.340 -0.053 -0.203 0.286 55 R C -0.891 175.408 176.300 -0.001 0.000 0.967 55 R CA -1.489 54.583 56.100 -0.048 0.000 0.933 55 R CB 2.381 32.612 30.300 -0.116 0.000 1.146 55 R HN 0.099 8.373 8.270 0.007 0.000 0.468 56 L N -2.078 119.131 121.223 -0.023 0.000 2.502 56 L HA 0.293 4.840 4.340 0.344 0.000 0.253 56 L C -1.936 174.965 176.870 0.052 0.000 1.070 56 L CA -0.582 54.349 54.840 0.151 0.000 0.871 56 L CB 4.979 47.152 42.059 0.191 0.000 1.487 56 L HN -0.188 7.997 8.230 -0.075 0.000 0.408 57 W N 0.161 121.460 121.300 -0.001 0.000 2.387 57 W HA 0.247 5.035 4.660 -0.013 -0.136 0.310 57 W C -0.159 176.350 176.519 -0.016 0.000 1.181 57 W CA -0.460 56.879 57.345 -0.010 0.000 1.333 57 W CB 0.523 29.976 29.460 -0.012 0.000 1.286 57 W HN 0.669 9.217 8.180 0.794 0.109 0.455 58 L N 4.571 125.844 121.223 0.082 0.000 2.477 58 L HA -0.264 4.107 4.340 0.052 0.000 0.272 58 L C -0.884 176.007 176.870 0.035 0.000 1.157 58 L CA 1.102 55.959 54.840 0.028 0.000 0.889 58 L CB -0.221 41.797 42.059 -0.069 0.000 1.158 58 L HN 0.546 8.650 8.230 -0.018 0.115 0.473 59 L N 5.580 126.816 121.223 0.022 0.000 2.327 59 L HA 0.113 4.469 4.340 0.027 0.000 0.192 59 L C 0.241 177.093 176.870 -0.030 0.000 1.158 59 L CA 1.011 55.855 54.840 0.006 0.000 0.813 59 L CB 0.881 42.935 42.059 -0.007 0.000 1.021 59 L HN 0.694 8.839 8.230 0.025 0.100 0.481 60 D N -1.314 119.064 120.400 -0.036 0.000 2.575 60 D HA 0.150 4.750 4.640 -0.067 0.000 0.250 60 D C -1.771 174.505 176.300 -0.041 0.000 1.279 60 D CA -0.612 53.365 54.000 -0.037 0.000 0.925 60 D CB 1.984 42.789 40.800 0.010 0.000 1.261 60 D HN -0.628 7.724 8.370 -0.029 0.000 0.567 61 D N 3.304 123.583 120.400 -0.203 0.000 2.434 61 D HA 0.338 4.892 4.640 -0.143 0.000 0.275 61 D C -1.048 175.097 176.300 -0.259 0.000 1.172 61 D CA -0.706 53.013 54.000 -0.468 0.000 0.916 61 D CB -0.406 39.551 40.800 -1.405 0.000 1.041 61 D HN 0.236 8.474 8.370 -0.219 0.000 0.501 62 S N 1.263 116.992 115.700 0.049 0.000 2.691 62 S HA -0.027 4.460 4.470 0.029 0.000 0.241 62 S C 0.483 175.214 174.600 0.218 0.000 1.077 62 S CA 1.088 59.344 58.200 0.094 0.000 0.900 62 S CB 1.211 64.459 63.200 0.081 0.000 0.805 62 S HN 0.377 8.779 8.310 0.153 0.000 0.529 63 K N 0.786 121.368 120.400 0.303 0.000 2.179 63 K HA 0.205 4.667 4.320 0.238 0.000 0.238 63 K C 0.065 176.918 176.600 0.421 0.000 1.033 63 K CA -0.622 55.852 56.287 0.313 0.000 0.926 63 K CB 1.176 33.840 32.500 0.274 0.000 1.151 63 K HN -0.106 8.332 8.250 0.314 0.000 0.492 64 T N 0.140 114.881 114.554 0.312 0.000 2.721 64 T HA -0.333 4.097 4.350 0.134 0.000 0.268 64 T C -0.250 174.510 174.700 0.101 0.000 1.038 64 T CA 3.304 65.527 62.100 0.205 0.000 1.145 64 T CB 0.431 69.425 68.868 0.210 0.000 0.858 64 T HN 0.477 8.874 8.240 0.261 0.000 0.459 65 W N -2.488 118.892 121.300 0.134 0.000 2.417 65 W HA 0.159 4.906 4.660 -0.018 -0.097 0.317 65 W C -1.209 175.587 176.519 0.461 0.000 1.121 65 W CA -0.814 56.641 57.345 0.183 0.000 1.208 65 W CB 1.220 30.866 29.460 0.309 0.000 1.253 65 W HN -0.888 7.644 8.180 0.620 0.020 0.533 66 W N 1.068 122.545 121.300 0.295 0.000 2.639 66 W HA 0.411 5.302 4.660 0.178 -0.125 0.347 66 W C -1.063 175.512 176.519 0.095 0.000 1.067 66 W CA -3.331 54.113 57.345 0.165 0.000 1.218 66 W CB 2.681 32.173 29.460 0.054 0.000 1.393 66 W HN 0.576 8.876 8.180 0.199 0.000 0.557 67 R N 1.284 121.882 120.500 0.164 0.000 2.387 67 R HA 0.676 5.059 4.340 -0.179 -0.151 0.314 67 R C -1.446 174.847 176.300 -0.012 0.000 0.958 67 R CA -1.144 54.875 56.100 -0.134 0.000 0.846 67 R CB 2.409 32.432 30.300 -0.462 0.000 1.147 67 R HN 0.146 8.524 8.270 0.181 0.000 0.447 68 V N -1.467 118.458 119.914 0.017 0.000 3.158 68 V HA 1.052 5.387 4.120 0.087 -0.163 0.311 68 V C -2.354 173.789 176.094 0.082 0.000 1.181 68 V CA -3.577 58.772 62.300 0.082 0.000 1.054 68 V CB 4.496 36.395 31.823 0.127 0.000 1.085 68 V HN -0.181 8.007 8.190 -0.003 0.000 0.446 69 R N -0.824 119.769 120.500 0.155 0.000 2.686 69 R HA 0.894 5.447 4.340 0.061 -0.177 0.283 69 R C -1.070 175.343 176.300 0.188 0.000 0.978 69 R CA -2.320 53.844 56.100 0.108 0.000 0.897 69 R CB 3.999 34.311 30.300 0.020 0.000 1.192 69 R HN 0.189 8.571 8.270 0.244 0.034 0.457 70 N N 5.501 124.260 118.700 0.098 0.000 2.476 70 N HA 0.261 5.165 4.740 0.274 0.000 0.287 70 N C 0.957 176.457 175.510 -0.017 0.000 1.262 70 N CA -1.658 51.469 53.050 0.129 0.000 0.980 70 N CB 0.389 38.930 38.487 0.091 0.000 1.163 70 N HN 0.070 8.479 8.380 0.048 0.000 0.592 71 A N -1.815 121.019 122.820 0.024 0.000 2.209 71 A HA -0.127 4.033 4.320 -0.268 0.000 0.212 71 A C -0.242 177.288 177.584 -0.089 0.000 1.158 71 A CA 2.302 54.290 52.037 -0.082 0.000 0.742 71 A CB -0.963 18.057 19.000 0.033 0.000 0.790 71 A HN 0.562 8.780 8.150 0.114 0.000 0.472 72 A N -3.670 119.120 122.820 -0.050 0.000 2.302 72 A HA 0.054 4.349 4.320 -0.043 0.000 0.219 72 A C -0.326 177.219 177.584 -0.064 0.000 1.243 72 A CA -0.797 51.214 52.037 -0.043 0.000 0.856 72 A CB -0.659 18.334 19.000 -0.012 0.000 0.893 72 A HN -0.162 8.026 8.150 -0.021 -0.050 0.491 73 N N -6.860 111.775 118.700 -0.109 0.000 2.753 73 N HA -0.389 4.249 4.740 -0.171 0.000 0.251 73 N C -1.114 174.354 175.510 -0.070 0.000 1.097 73 N CA 1.406 54.386 53.050 -0.117 0.000 0.786 73 N CB -2.292 36.136 38.487 -0.099 0.000 1.137 73 N HN -0.397 7.797 8.380 -0.146 0.099 0.566 74 R N 0.205 120.679 120.500 -0.044 0.000 2.404 74 R HA 0.186 4.515 4.340 -0.018 0.000 0.291 74 R C -1.966 174.330 176.300 -0.007 0.000 1.025 74 R CA -0.399 55.691 56.100 -0.017 0.000 0.991 74 R CB 2.193 32.493 30.300 0.001 0.000 1.053 74 R HN -0.278 8.142 8.270 -0.044 -0.177 0.479 75 T N 0.768 115.320 114.554 -0.003 0.000 2.841 75 T HA 0.842 5.362 4.350 -0.001 -0.170 0.283 75 T C -0.473 174.229 174.700 0.002 0.000 1.000 75 T CA -2.213 59.882 62.100 -0.008 0.000 0.977 75 T CB 2.587 71.439 68.868 -0.026 0.000 0.979 75 T HN -0.012 8.227 8.240 -0.002 0.000 0.446 76 G N 3.057 111.853 108.800 -0.007 0.000 2.721 76 G HA2 0.570 4.579 3.960 0.081 0.000 0.296 76 G HA3 0.570 4.582 3.960 0.087 0.000 0.296 76 G C -3.235 171.661 174.900 -0.008 0.000 1.383 76 G CA -0.031 45.094 45.100 0.043 0.000 0.788 76 G HN -0.113 8.167 8.290 -0.017 0.000 0.500 77 Y N -2.493 117.895 120.300 0.148 0.000 2.487 77 Y HA 0.521 5.381 4.550 0.308 -0.125 0.337 77 Y C -0.868 175.298 175.900 0.443 0.000 1.076 77 Y CA -0.654 57.627 58.100 0.303 0.000 1.115 77 Y CB 4.265 42.870 38.460 0.242 0.000 1.235 77 Y HN -0.584 7.894 8.280 0.330 0.000 0.468 78 V N -7.137 113.149 119.914 0.619 0.000 3.077 78 V HA 0.587 4.778 4.120 0.118 0.000 0.299 78 V C -2.900 172.795 176.094 -0.665 0.000 1.276 78 V CA -3.954 58.378 62.300 0.053 0.000 0.993 78 V CB 3.415 35.234 31.823 -0.007 0.000 1.076 78 V HN 0.455 9.059 8.190 0.689 0.000 0.434 79 P HA 0.246 3.300 4.420 -2.277 0.000 0.271 79 P C 0.583 177.360 177.300 -0.872 0.000 1.233 79 P CA -0.261 61.880 63.100 -1.597 0.000 0.764 79 P CB 0.263 31.225 31.700 -1.230 0.000 0.825 80 S N 5.203 120.310 115.700 -0.988 0.000 2.465 80 S HA -0.405 3.278 4.470 -1.311 0.000 0.241 80 S C 1.811 175.969 174.600 -0.737 0.000 1.000 80 S CA 2.960 60.417 58.200 -1.239 0.000 0.964 80 S CB -0.304 61.750 63.200 -1.910 0.000 0.763 80 S HN 0.075 7.774 8.310 -1.019 0.000 0.512 81 N N 1.539 119.936 118.700 -0.504 0.000 2.270 81 N HA -0.196 4.347 4.740 -0.329 0.000 0.181 81 N C 0.690 175.988 175.510 -0.353 0.000 1.016 81 N CA 2.560 55.393 53.050 -0.361 0.000 0.870 81 N CB -0.406 37.898 38.487 -0.305 0.000 0.979 81 N HN 0.252 8.255 8.380 -0.534 0.057 0.431 82 Y N -4.793 115.286 120.300 -0.369 0.000 2.466 82 Y HA -0.005 4.557 4.550 0.019 0.000 0.272 82 Y C -1.165 174.552 175.900 -0.304 0.000 1.169 82 Y CA 0.130 58.093 58.100 -0.229 0.000 1.285 82 Y CB 0.184 38.428 38.460 -0.360 0.000 1.078 82 Y HN -0.431 7.646 8.280 -0.117 0.132 0.523 83 V N -2.410 117.356 119.914 -0.247 0.000 3.001 83 V HA 0.230 4.401 4.120 -0.207 -0.175 0.314 83 V C -2.197 173.768 176.094 -0.215 0.000 1.099 83 V CA -2.296 59.868 62.300 -0.226 0.000 0.989 83 V CB 4.208 35.929 31.823 -0.170 0.000 1.040 83 V HN -0.787 6.999 8.190 -0.329 0.207 0.434 84 E N 3.964 124.098 120.200 -0.110 0.000 2.454 84 E HA 0.281 4.655 4.350 0.040 0.000 0.315 84 E C -2.030 174.576 176.600 0.011 0.000 0.907 84 E CA -1.141 55.236 56.400 -0.039 0.000 0.797 84 E CB 2.971 32.593 29.700 -0.129 0.000 1.396 84 E HN 0.580 8.765 8.360 -0.100 0.116 0.389 85 R N 4.351 124.918 120.500 0.112 0.000 2.827 85 R HA -0.084 4.262 4.340 0.011 0.000 0.269 85 R C -0.637 175.653 176.300 -0.017 0.000 1.048 85 R CA 0.132 56.254 56.100 0.036 0.000 1.173 85 R CB 0.471 30.786 30.300 0.024 0.000 1.070 85 R HN 0.197 8.617 8.270 0.251 0.000 0.498 86 K N 0.000 120.371 120.400 -0.048 0.000 2.780 86 K HA 0.000 4.293 4.320 -0.045 0.000 0.191 86 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 86 K CB 0.000 32.461 32.500 -0.066 0.000 1.064 86 K HN 0.000 8.214 8.250 -0.060 0.000 0.543