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 2jwe_1_B DATA FIRST_RESID 1 DATA SEQUENCE TKVTLVKSRK NEEYGLRLAS HIFVKEISQD SLAARDGNIQ EGDVVLKING DATA SEQUENCE TVTENMSLTD AKTLIERSKG KLKMVVQRDE LE 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 T HA 0.000 4.341 4.350 -0.016 0.000 0.228 1 T C 0.000 174.688 174.700 -0.020 0.000 1.109 1 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 1 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 2 K N 6.500 126.890 120.400 -0.017 0.000 2.234 2 K HA 0.284 4.591 4.320 -0.021 0.000 0.277 2 K C -0.861 175.729 176.600 -0.017 0.000 1.038 2 K CA -0.495 55.781 56.287 -0.017 0.000 0.888 2 K CB 0.764 33.255 32.500 -0.014 0.000 1.091 2 K HN 0.043 8.284 8.250 -0.014 0.000 0.467 3 V N 4.288 124.189 119.914 -0.022 0.000 2.394 3 V HA 0.182 4.294 4.120 -0.013 0.000 0.282 3 V C -0.145 175.935 176.094 -0.023 0.000 1.031 3 V CA -0.617 61.671 62.300 -0.021 0.000 0.881 3 V CB 0.738 32.544 31.823 -0.028 0.000 0.982 3 V HN 0.351 8.525 8.190 -0.027 0.000 0.451 4 T N 7.644 122.192 114.554 -0.009 0.000 2.892 4 T HA 0.213 4.554 4.350 -0.015 0.000 0.311 4 T C -0.763 173.949 174.700 0.021 0.000 1.033 4 T CA -0.421 61.678 62.100 -0.002 0.000 0.991 4 T CB 0.817 69.687 68.868 0.003 0.000 0.981 4 T HN 0.047 8.286 8.240 -0.003 0.000 0.457 5 L N 4.732 125.975 121.223 0.034 0.000 2.352 5 L HA 0.284 4.682 4.340 0.096 0.000 0.269 5 L C -0.297 176.666 176.870 0.155 0.000 1.034 5 L CA -1.025 53.882 54.840 0.113 0.000 0.806 5 L CB 0.904 43.075 42.059 0.186 0.000 1.244 5 L HN 0.305 8.533 8.230 -0.003 0.000 0.447 6 V N 1.540 121.549 119.914 0.158 0.000 2.439 6 V HA 0.124 4.324 4.120 0.133 0.000 0.277 6 V C -1.165 174.969 176.094 0.067 0.000 1.008 6 V CA -0.430 61.937 62.300 0.113 0.000 0.846 6 V CB 0.051 31.909 31.823 0.057 0.000 1.031 6 V HN 0.061 8.337 8.190 0.143 0.000 0.441 7 K N 6.554 126.985 120.400 0.051 0.000 2.312 7 K HA 0.057 4.265 4.320 -0.188 0.000 0.287 7 K C -1.028 175.529 176.600 -0.071 0.000 1.062 7 K CA 0.490 56.695 56.287 -0.136 0.000 0.934 7 K CB 0.388 32.669 32.500 -0.365 0.000 1.027 7 K HN 0.329 8.677 8.250 0.163 0.000 0.478 8 S N 3.265 118.919 115.700 -0.076 0.000 3.624 8 S HA 0.082 4.530 4.470 -0.037 0.000 0.244 8 S C -0.854 173.715 174.600 -0.052 0.000 1.115 8 S CA 0.362 58.535 58.200 -0.046 0.000 0.820 8 S CB 1.364 64.549 63.200 -0.025 0.000 0.964 8 S HN 0.467 8.719 8.310 -0.097 0.000 0.508 9 R N 3.213 123.680 120.500 -0.054 0.000 2.522 9 R HA 0.069 4.387 4.340 -0.036 0.000 0.284 9 R C 1.423 177.687 176.300 -0.060 0.000 1.032 9 R CA 0.188 56.259 56.100 -0.048 0.000 1.049 9 R CB 0.711 30.985 30.300 -0.043 0.000 0.956 9 R HN 0.092 8.330 8.270 -0.054 0.000 0.422 10 K N 2.840 123.213 120.400 -0.045 0.000 2.147 10 K HA -0.279 4.009 4.320 -0.053 0.000 0.205 10 K C -0.102 176.470 176.600 -0.047 0.000 1.049 10 K CA 2.475 58.735 56.287 -0.045 0.000 0.936 10 K CB -0.195 32.287 32.500 -0.031 0.000 0.722 10 K HN 0.580 8.808 8.250 -0.036 0.000 0.446 11 N N -1.021 117.654 118.700 -0.042 0.000 2.327 11 N HA 0.101 4.819 4.740 -0.036 0.000 0.231 11 N C -0.939 174.544 175.510 -0.046 0.000 1.130 11 N CA -0.159 52.868 53.050 -0.037 0.000 0.845 11 N CB -0.210 38.261 38.487 -0.026 0.000 1.073 11 N HN -0.196 8.138 8.380 -0.038 0.023 0.496 12 E N -0.421 119.739 120.200 -0.067 0.000 2.316 12 E HA 0.234 4.547 4.350 -0.062 0.000 0.254 12 E C -2.154 174.360 176.600 -0.144 0.000 0.902 12 E CA -0.549 55.802 56.400 -0.081 0.000 0.801 12 E CB 1.116 30.775 29.700 -0.069 0.000 1.270 12 E HN -0.561 7.576 8.360 -0.076 0.177 0.414 13 E N 3.350 123.466 120.200 -0.139 0.000 2.264 13 E HA 0.188 4.301 4.350 -0.395 0.000 0.260 13 E C 1.145 177.638 176.600 -0.179 0.000 0.961 13 E CA -1.412 54.849 56.400 -0.231 0.000 0.834 13 E CB 1.814 31.437 29.700 -0.127 0.000 1.230 13 E HN 0.158 8.466 8.360 -0.087 0.000 0.412 14 Y N -0.976 119.325 120.300 0.001 0.000 2.165 14 Y HA -0.197 4.353 4.550 0.001 0.000 0.286 14 Y C 0.978 176.879 175.900 0.001 0.000 1.155 14 Y CA 0.500 58.601 58.100 0.001 0.000 1.164 14 Y CB 0.136 38.597 38.460 0.001 0.000 0.978 14 Y HN 0.229 8.206 8.280 -0.505 0.000 0.513 15 G N -0.037 108.850 108.800 0.146 0.000 2.371 15 G HA2 -0.295 3.707 3.960 0.070 0.000 0.299 15 G HA3 -0.295 3.698 3.960 0.056 0.000 0.299 15 G C -0.319 174.629 174.900 0.080 0.000 1.014 15 G CA 0.068 45.219 45.100 0.084 0.000 1.097 15 G HN 0.019 8.397 8.290 0.146 0.000 0.512 16 L N -4.114 117.163 121.223 0.090 0.000 2.319 16 L HA 0.355 4.722 4.340 0.044 0.000 0.281 16 L C -0.880 176.011 176.870 0.036 0.000 1.005 16 L CA -1.179 53.692 54.840 0.053 0.000 0.828 16 L CB 0.703 42.786 42.059 0.039 0.000 1.227 16 L HN -0.637 7.663 8.230 0.117 0.000 0.415 17 R N 3.125 123.642 120.500 0.028 0.000 2.343 17 R HA 0.026 4.382 4.340 0.026 0.000 0.326 17 R C -0.789 175.522 176.300 0.018 0.000 1.055 17 R CA -0.042 56.072 56.100 0.024 0.000 0.961 17 R CB 0.278 30.591 30.300 0.022 0.000 0.978 17 R HN 0.196 8.482 8.270 0.026 0.000 0.443 18 L N 4.089 125.323 121.223 0.018 0.000 2.307 18 L HA 0.294 4.639 4.340 0.010 0.000 0.282 18 L C -0.729 176.155 176.870 0.024 0.000 1.051 18 L CA 0.030 54.879 54.840 0.015 0.000 0.804 18 L CB 0.804 42.868 42.059 0.009 0.000 1.197 18 L HN 0.393 8.636 8.230 0.021 0.000 0.431 19 A N 5.438 128.277 122.820 0.031 0.000 2.524 19 A HA 0.290 4.637 4.320 0.045 0.000 0.286 19 A C -2.031 175.594 177.584 0.068 0.000 1.203 19 A CA -0.320 51.748 52.037 0.051 0.000 0.736 19 A CB 2.092 21.133 19.000 0.067 0.000 1.322 19 A HN 0.133 8.298 8.150 0.025 0.000 0.424 20 S N -2.305 113.455 115.700 0.101 0.000 2.556 20 S HA 0.261 4.804 4.470 0.121 0.000 0.271 20 S C -2.086 172.635 174.600 0.202 0.000 1.135 20 S CA -0.049 58.227 58.200 0.126 0.000 0.858 20 S CB 2.719 65.970 63.200 0.084 0.000 1.114 20 S HN 0.611 9.168 8.310 0.097 -0.188 0.468 21 H N 1.175 120.276 119.070 0.052 0.000 2.824 21 H HA 0.318 4.906 4.556 0.053 0.000 0.345 21 H C -0.961 174.444 175.328 0.128 0.000 1.252 21 H CA -0.571 55.519 56.048 0.069 0.000 1.246 21 H CB 3.426 33.218 29.762 0.049 0.000 1.908 21 H HN 0.152 8.580 8.280 0.247 0.000 0.601 22 I N -0.072 120.611 120.570 0.189 0.000 2.582 22 I HA 0.191 4.508 4.170 0.244 0.000 0.292 22 I C -1.729 174.572 176.117 0.308 0.000 1.066 22 I CA -1.641 59.777 61.300 0.197 0.000 1.053 22 I CB 1.957 39.983 38.000 0.042 0.000 1.241 22 I HN 0.432 8.689 8.210 0.079 0.000 0.421 23 F N 2.816 122.787 119.950 0.035 0.000 2.754 23 F HA 0.677 5.376 4.527 0.032 -0.152 0.320 23 F C -2.095 173.716 175.800 0.018 0.000 1.156 23 F CA -2.324 55.695 58.000 0.032 0.000 0.950 23 F CB 2.418 41.442 39.000 0.041 0.000 1.388 23 F HN -0.134 8.231 8.300 0.109 0.000 0.485 24 V N 1.358 121.233 119.914 -0.064 0.000 2.328 24 V HA 0.188 4.136 4.120 -0.288 0.000 0.278 24 V C 0.063 176.072 176.094 -0.142 0.000 1.021 24 V CA -0.692 61.506 62.300 -0.171 0.000 0.838 24 V CB 0.648 32.452 31.823 -0.031 0.000 0.999 24 V HN 0.293 8.611 8.190 0.214 0.000 0.447 25 K N 9.131 129.339 120.400 -0.321 0.000 2.097 25 K HA -0.232 4.127 4.320 0.064 0.000 0.206 25 K C -1.154 175.445 176.600 -0.002 0.000 1.049 25 K CA 2.168 58.388 56.287 -0.112 0.000 0.933 25 K CB 0.452 32.860 32.500 -0.153 0.000 0.717 25 K HN 0.699 8.686 8.250 -0.439 0.000 0.442 26 E N -6.196 113.984 120.200 -0.033 0.000 2.427 26 E HA -0.012 4.345 4.350 0.013 0.000 0.279 26 E C -2.308 174.281 176.600 -0.018 0.000 1.120 26 E CA -1.006 55.390 56.400 -0.007 0.000 0.869 26 E CB 1.465 31.165 29.700 -0.001 0.000 1.393 26 E HN -0.577 7.738 8.360 -0.075 0.000 0.443 27 I N -0.159 120.407 120.570 -0.007 0.000 2.498 27 I HA 0.153 4.313 4.170 -0.017 0.000 0.290 27 I C -0.170 175.943 176.117 -0.008 0.000 1.032 27 I CA -0.588 60.706 61.300 -0.010 0.000 1.073 27 I CB 1.914 39.912 38.000 -0.004 0.000 1.251 27 I HN 0.013 8.223 8.210 -0.000 0.000 0.426 28 S N 5.667 121.360 115.700 -0.011 0.000 2.564 28 S HA 0.151 4.617 4.470 -0.007 0.000 0.278 28 S C -0.067 174.529 174.600 -0.005 0.000 1.333 28 S CA 0.307 58.502 58.200 -0.008 0.000 1.048 28 S CB 0.866 64.060 63.200 -0.011 0.000 0.900 28 S HN 0.104 8.406 8.310 -0.014 0.000 0.505 29 Q N 2.328 122.126 119.800 -0.004 0.000 2.373 29 Q HA -0.086 4.253 4.340 -0.002 0.000 0.255 29 Q C -0.737 175.261 176.000 -0.003 0.000 0.980 29 Q CA 0.479 56.281 55.803 -0.002 0.000 0.882 29 Q CB 0.305 29.043 28.738 -0.001 0.000 1.249 29 Q HN 0.236 8.504 8.270 -0.004 0.000 0.438 30 D N -0.335 120.064 120.400 -0.002 0.000 2.772 30 D HA -0.217 4.422 4.640 -0.002 0.000 0.233 30 D C -1.401 174.897 176.300 -0.004 0.000 1.143 30 D CA 1.283 55.281 54.000 -0.002 0.000 0.700 30 D CB -0.605 40.194 40.800 -0.002 0.000 1.076 30 D HN 0.426 8.796 8.370 -0.002 0.000 0.430 31 S N -2.823 112.875 115.700 -0.004 0.000 2.726 31 S HA 0.271 4.738 4.470 -0.006 0.000 0.308 31 S C 0.453 175.050 174.600 -0.005 0.000 1.115 31 S CA -1.361 56.836 58.200 -0.005 0.000 0.965 31 S CB 2.122 65.317 63.200 -0.007 0.000 1.145 31 S HN -0.424 7.872 8.310 -0.003 0.011 0.532 32 L N 3.376 124.596 121.223 -0.006 0.000 2.042 32 L HA -0.390 3.947 4.340 -0.004 0.000 0.210 32 L C 1.934 178.801 176.870 -0.004 0.000 1.076 32 L CA 3.644 58.481 54.840 -0.005 0.000 0.749 32 L CB -0.124 41.931 42.059 -0.006 0.000 0.893 32 L HN 0.363 8.589 8.230 -0.007 0.000 0.432 33 A N -0.811 122.006 122.820 -0.005 0.000 1.865 33 A HA -0.448 3.870 4.320 -0.003 0.000 0.217 33 A C 1.423 179.006 177.584 -0.001 0.000 1.191 33 A CA 3.063 55.098 52.037 -0.004 0.000 0.623 33 A CB -1.163 17.834 19.000 -0.006 0.000 0.826 33 A HN 0.046 8.192 8.150 -0.007 0.000 0.444 34 A N -3.279 119.540 122.820 -0.002 0.000 1.933 34 A HA -0.347 3.974 4.320 0.001 0.000 0.218 34 A C 1.099 178.684 177.584 0.000 0.000 1.175 34 A CA 2.385 54.422 52.037 -0.000 0.000 0.628 34 A CB -0.668 18.332 19.000 -0.001 0.000 0.814 34 A HN 0.175 8.323 8.150 -0.003 0.000 0.444 35 R N -3.191 117.308 120.500 -0.001 0.000 2.090 35 R HA -0.243 4.097 4.340 -0.000 0.000 0.228 35 R C 2.248 178.548 176.300 0.000 0.000 1.110 35 R CA 2.328 58.428 56.100 -0.000 0.000 0.973 35 R CB 0.283 30.582 30.300 -0.001 0.000 0.869 35 R HN -0.200 7.976 8.270 -0.002 0.093 0.440 36 D N -2.777 117.623 120.400 -0.000 0.000 2.194 36 D HA -0.091 4.549 4.640 0.000 0.000 0.204 36 D C 0.876 177.177 176.300 0.002 0.000 0.964 36 D CA 2.046 56.046 54.000 0.001 0.000 0.846 36 D CB 1.046 41.846 40.800 -0.000 0.000 0.962 36 D HN -0.058 8.129 8.370 -0.001 0.183 0.490 37 G N -2.862 105.940 108.800 0.002 0.000 2.272 37 G HA2 -0.421 3.541 3.960 0.004 0.000 0.280 37 G HA3 -0.421 3.541 3.960 0.004 0.000 0.280 37 G C -0.299 174.605 174.900 0.005 0.000 1.067 37 G CA 0.703 45.806 45.100 0.004 0.000 0.902 37 G HN 0.120 8.310 8.290 0.002 0.102 0.500 38 N N -1.480 117.224 118.700 0.005 0.000 2.557 38 N HA 0.039 4.784 4.740 0.008 0.000 0.217 38 N C -0.085 175.431 175.510 0.010 0.000 1.062 38 N CA 0.855 53.909 53.050 0.007 0.000 0.863 38 N CB 2.221 40.711 38.487 0.005 0.000 1.390 38 N HN -0.296 8.086 8.380 0.004 0.000 0.445 39 I N 1.472 122.047 120.570 0.008 0.000 2.428 39 I HA -0.112 4.067 4.170 0.016 0.000 0.289 39 I C -1.083 175.043 176.117 0.014 0.000 1.019 39 I CA 0.170 61.477 61.300 0.011 0.000 1.351 39 I CB 0.524 38.526 38.000 0.004 0.000 1.412 39 I HN -0.106 8.107 8.210 0.005 0.000 0.513 40 Q N 4.389 124.203 119.800 0.023 0.000 2.433 40 Q HA 0.243 4.596 4.340 0.021 0.000 0.279 40 Q C -1.294 174.731 176.000 0.040 0.000 1.105 40 Q CA -2.258 53.561 55.803 0.027 0.000 0.815 40 Q CB 3.923 32.678 28.738 0.028 0.000 1.403 40 Q HN -0.150 8.331 8.270 0.029 -0.193 0.435 41 E N 0.578 120.802 120.200 0.041 0.000 2.383 41 E HA -0.370 4.015 4.350 0.059 0.000 0.257 41 E C 0.630 177.283 176.600 0.089 0.000 1.079 41 E CA 1.232 57.668 56.400 0.060 0.000 0.934 41 E CB -0.462 29.267 29.700 0.048 0.000 0.978 41 E HN 0.401 8.781 8.360 0.032 0.000 0.462 42 G N 5.305 114.196 108.800 0.151 0.000 2.163 42 G HA2 -0.383 3.770 3.960 0.321 0.000 0.213 42 G HA3 -0.383 3.648 3.960 0.117 0.000 0.213 42 G C -0.385 174.616 174.900 0.169 0.000 0.991 42 G CA -0.473 44.742 45.100 0.191 0.000 0.653 42 G HN 0.633 9.019 8.290 0.160 0.000 0.518 43 D N 1.449 121.934 120.400 0.142 0.000 2.417 43 D HA -0.001 4.693 4.640 0.090 0.000 0.250 43 D C -0.705 175.692 176.300 0.161 0.000 1.166 43 D CA 0.909 54.977 54.000 0.113 0.000 0.881 43 D CB 1.023 41.866 40.800 0.071 0.000 1.164 43 D HN -0.425 7.972 8.370 0.122 0.046 0.467 44 V N 6.729 126.728 119.914 0.142 0.000 2.339 44 V HA -0.008 4.391 4.120 0.257 -0.125 0.261 44 V C -0.820 175.347 176.094 0.122 0.000 1.058 44 V CA -0.072 62.334 62.300 0.177 0.000 0.897 44 V CB 0.007 31.931 31.823 0.168 0.000 1.052 44 V HN 0.503 8.756 8.190 0.105 0.000 0.480 45 V N 6.963 126.938 119.914 0.102 0.000 2.530 45 V HA -0.230 3.911 4.120 0.036 0.000 0.282 45 V C -1.189 174.905 176.094 0.001 0.000 1.048 45 V CA 0.642 62.967 62.300 0.041 0.000 0.997 45 V CB 0.334 32.169 31.823 0.020 0.000 0.987 45 V HN 0.134 8.405 8.190 0.135 0.000 0.477 46 L N 6.409 127.623 121.223 -0.016 0.000 2.445 46 L HA 0.487 4.752 4.340 -0.125 0.000 0.207 46 L C -0.888 175.951 176.870 -0.051 0.000 1.053 46 L CA 0.140 54.944 54.840 -0.060 0.000 0.841 46 L CB 2.529 44.568 42.059 -0.033 0.000 1.074 46 L HN 0.608 8.838 8.230 0.000 0.000 0.479 47 K N -3.618 116.766 120.400 -0.026 0.000 2.395 47 K HA 0.558 5.011 4.320 -0.029 -0.150 0.247 47 K C -1.400 175.190 176.600 -0.016 0.000 0.973 47 K CA -1.525 54.749 56.287 -0.022 0.000 0.828 47 K CB 4.143 36.634 32.500 -0.015 0.000 1.272 47 K HN -0.712 7.528 8.250 -0.016 0.000 0.439 48 I N 0.204 120.764 120.570 -0.016 0.000 2.500 48 I HA 0.202 4.365 4.170 -0.012 0.000 0.286 48 I C -1.723 174.387 176.117 -0.011 0.000 1.063 48 I CA -0.699 60.592 61.300 -0.014 0.000 1.062 48 I CB 2.487 40.477 38.000 -0.017 0.000 1.223 48 I HN 0.863 8.992 8.210 -0.017 0.071 0.435 49 N N 6.167 124.862 118.700 -0.009 0.000 2.686 49 N HA -0.428 4.374 4.740 -0.006 -0.066 0.249 49 N C 0.119 175.624 175.510 -0.007 0.000 1.082 49 N CA 0.852 53.898 53.050 -0.008 0.000 0.725 49 N CB -1.740 36.742 38.487 -0.008 0.000 1.009 49 N HN 0.987 9.252 8.380 -0.008 0.110 0.545 50 G N -4.047 104.749 108.800 -0.007 0.000 2.203 50 G HA2 -0.419 3.537 3.960 -0.006 0.000 0.231 50 G HA3 -0.419 3.538 3.960 -0.006 0.000 0.231 50 G C -1.692 173.203 174.900 -0.009 0.000 1.058 50 G CA 0.377 45.473 45.100 -0.007 0.000 0.781 50 G HN 0.163 8.421 8.290 -0.008 0.027 0.496 51 T N -0.166 114.381 114.554 -0.011 0.000 3.237 51 T HA 0.203 4.546 4.350 -0.012 0.000 0.319 51 T C -1.203 173.485 174.700 -0.019 0.000 1.037 51 T CA -1.092 61.000 62.100 -0.014 0.000 1.048 51 T CB 2.497 71.358 68.868 -0.013 0.000 1.081 51 T HN -0.482 7.744 8.240 -0.012 0.006 0.455 52 V N 7.181 127.082 119.914 -0.022 0.000 2.637 52 V HA 0.092 4.369 4.120 -0.037 -0.180 0.296 52 V C 0.779 176.850 176.094 -0.038 0.000 1.046 52 V CA 0.475 62.755 62.300 -0.033 0.000 1.066 52 V CB 0.344 32.147 31.823 -0.033 0.000 0.968 52 V HN 0.542 8.722 8.190 -0.018 0.000 0.483 53 T N 0.286 114.808 114.554 -0.054 0.000 3.393 53 T HA 0.217 4.544 4.350 -0.037 0.000 0.255 53 T C -0.798 173.855 174.700 -0.079 0.000 1.008 53 T CA -1.372 60.697 62.100 -0.051 0.000 1.053 53 T CB 0.618 69.462 68.868 -0.040 0.000 1.120 53 T HN 0.396 8.596 8.240 -0.066 0.000 0.538 54 E N 1.706 121.850 120.200 -0.093 0.000 2.191 54 E HA -0.031 4.221 4.350 -0.163 0.000 0.274 54 E C -0.632 175.942 176.600 -0.042 0.000 0.948 54 E CA -0.325 56.001 56.400 -0.124 0.000 0.802 54 E CB 1.493 31.083 29.700 -0.182 0.000 1.137 54 E HN -0.580 7.736 8.360 -0.073 0.000 0.397 55 N N -1.457 117.239 118.700 -0.006 0.000 2.863 55 N HA -0.487 4.407 4.740 0.042 -0.129 0.245 55 N C -0.880 174.638 175.510 0.014 0.000 1.001 55 N CA 1.986 55.049 53.050 0.021 0.000 0.901 55 N CB -1.599 36.900 38.487 0.020 0.000 1.124 55 N HN 0.702 8.971 8.380 -0.002 0.110 0.582 56 M N -1.322 118.281 119.600 0.004 0.000 2.116 56 M HA 0.004 4.487 4.480 0.005 0.000 0.235 56 M C -1.153 175.154 176.300 0.012 0.000 1.193 56 M CA 0.161 55.464 55.300 0.004 0.000 0.959 56 M CB 1.475 34.071 32.600 -0.006 0.000 1.313 56 M HN -0.515 7.695 8.290 -0.006 0.077 0.530 57 S N -1.587 114.117 115.700 0.007 0.000 2.565 57 S HA 0.133 4.614 4.470 0.017 0.000 0.290 57 S C 0.867 175.470 174.600 0.005 0.000 1.150 57 S CA -1.295 56.911 58.200 0.010 0.000 1.058 57 S CB 2.013 65.217 63.200 0.007 0.000 1.032 57 S HN 0.009 8.320 8.310 0.003 0.000 0.510 58 L N 2.123 123.351 121.223 0.008 0.000 2.127 58 L HA -0.271 4.065 4.340 -0.006 0.000 0.211 58 L C 1.285 178.147 176.870 -0.013 0.000 1.089 58 L CA 3.065 57.903 54.840 -0.003 0.000 0.757 58 L CB -0.272 41.786 42.059 -0.002 0.000 0.899 58 L HN 0.675 8.914 8.230 0.015 0.000 0.434 59 T N -1.757 112.792 114.554 -0.007 0.000 2.777 59 T HA -0.348 3.994 4.350 -0.013 0.000 0.266 59 T C 2.071 176.764 174.700 -0.011 0.000 1.040 59 T CA 4.092 66.186 62.100 -0.010 0.000 1.141 59 T CB -1.157 67.707 68.868 -0.005 0.000 0.868 59 T HN -0.255 7.955 8.240 -0.002 0.028 0.444 60 D N 2.480 122.875 120.400 -0.009 0.000 2.123 60 D HA -0.313 4.321 4.640 -0.010 0.000 0.196 60 D C 1.740 178.031 176.300 -0.015 0.000 0.992 60 D CA 3.385 57.379 54.000 -0.010 0.000 0.833 60 D CB -0.039 40.756 40.800 -0.008 0.000 0.954 60 D HN -0.804 7.476 8.370 -0.006 0.087 0.455 61 A N -1.797 121.012 122.820 -0.019 0.000 1.940 61 A HA -0.378 3.928 4.320 -0.024 0.000 0.219 61 A C 1.683 179.250 177.584 -0.028 0.000 1.176 61 A CA 3.363 55.385 52.037 -0.026 0.000 0.631 61 A CB -0.526 18.454 19.000 -0.034 0.000 0.814 61 A HN -0.518 7.615 8.150 -0.016 0.008 0.446 62 K N -3.486 116.898 120.400 -0.027 0.000 2.148 62 K HA -0.271 4.030 4.320 -0.031 0.000 0.204 62 K C 2.218 178.806 176.600 -0.020 0.000 1.050 62 K CA 3.263 59.534 56.287 -0.026 0.000 0.942 62 K CB -0.319 32.166 32.500 -0.024 0.000 0.724 62 K HN -0.498 7.620 8.250 -0.025 0.117 0.446 63 T N 2.084 116.628 114.554 -0.017 0.000 2.812 63 T HA -0.248 4.094 4.350 -0.013 0.000 0.264 63 T C 1.704 176.396 174.700 -0.014 0.000 1.042 63 T CA 3.885 65.977 62.100 -0.014 0.000 1.140 63 T CB -0.273 68.589 68.868 -0.011 0.000 0.870 63 T HN -0.904 7.204 8.240 -0.017 0.122 0.445 64 L N 0.982 122.196 121.223 -0.015 0.000 2.079 64 L HA -0.406 3.926 4.340 -0.013 0.000 0.210 64 L C 1.942 178.803 176.870 -0.015 0.000 1.081 64 L CA 3.695 58.526 54.840 -0.015 0.000 0.752 64 L CB -0.262 41.786 42.059 -0.017 0.000 0.896 64 L HN -0.118 8.102 8.230 -0.017 0.000 0.433 65 I N -3.708 116.851 120.570 -0.018 0.000 2.394 65 I HA -0.461 3.699 4.170 -0.017 0.000 0.251 65 I C 0.935 177.043 176.117 -0.015 0.000 1.136 65 I CA 3.250 64.539 61.300 -0.018 0.000 1.425 65 I CB -0.376 37.610 38.000 -0.022 0.000 1.079 65 I HN -0.842 7.345 8.210 -0.020 0.011 0.425 66 E N -1.539 118.652 120.200 -0.014 0.000 2.072 66 E HA -0.299 4.044 4.350 -0.012 0.000 0.191 66 E C 1.597 178.191 176.600 -0.010 0.000 0.985 66 E CA 2.084 58.477 56.400 -0.012 0.000 0.801 66 E CB -0.029 29.664 29.700 -0.011 0.000 0.750 66 E HN -0.819 7.397 8.360 -0.015 0.135 0.452 67 R N -1.630 118.864 120.500 -0.010 0.000 2.148 67 R HA -0.023 4.312 4.340 -0.008 0.000 0.223 67 R C 0.953 177.249 176.300 -0.008 0.000 1.088 67 R CA 0.791 56.886 56.100 -0.008 0.000 0.985 67 R CB 0.378 30.674 30.300 -0.008 0.000 0.880 67 R HN -0.366 7.898 8.270 -0.011 0.000 0.451 68 S N 0.517 116.212 115.700 -0.009 0.000 4.051 68 S HA -0.066 4.399 4.470 -0.008 0.000 0.215 68 S C -1.097 173.498 174.600 -0.008 0.000 1.289 68 S CA 0.761 58.956 58.200 -0.009 0.000 0.907 68 S CB -1.381 61.813 63.200 -0.010 0.000 1.603 68 S HN -0.467 7.710 8.310 -0.011 0.127 0.453 69 K N 4.312 124.707 120.400 -0.007 0.000 2.142 69 K HA 0.034 4.350 4.320 -0.007 0.000 0.250 69 K C -0.029 176.567 176.600 -0.006 0.000 1.148 69 K CA -0.143 56.140 56.287 -0.006 0.000 1.040 69 K CB -1.431 31.065 32.500 -0.006 0.000 1.569 69 K HN -0.228 7.973 8.250 -0.007 0.044 0.361 70 G N 5.644 114.440 108.800 -0.006 0.000 2.249 70 G HA2 -0.151 3.806 3.960 -0.005 0.000 0.089 70 G HA3 -0.151 3.806 3.960 -0.005 0.000 0.089 70 G C -1.496 173.401 174.900 -0.005 0.000 1.206 70 G CA -0.361 44.736 45.100 -0.005 0.000 1.190 70 G HN -0.217 8.069 8.290 -0.007 0.000 0.454 71 K N 1.907 122.304 120.400 -0.005 0.000 2.322 71 K HA -0.008 4.310 4.320 -0.004 0.000 0.283 71 K C -0.704 175.893 176.600 -0.005 0.000 1.042 71 K CA 0.060 56.344 56.287 -0.004 0.000 0.958 71 K CB 0.182 32.680 32.500 -0.003 0.000 0.984 71 K HN 0.043 8.290 8.250 -0.004 0.000 0.473 72 L N 3.739 124.959 121.223 -0.005 0.000 2.298 72 L HA 0.191 4.527 4.340 -0.007 0.000 0.284 72 L C -0.913 175.954 176.870 -0.005 0.000 1.013 72 L CA -0.368 54.468 54.840 -0.006 0.000 0.824 72 L CB 1.149 43.203 42.059 -0.008 0.000 1.221 72 L HN 0.327 8.553 8.230 -0.005 0.000 0.418 73 K N 7.249 127.646 120.400 -0.005 0.000 2.449 73 K HA 0.264 4.582 4.320 -0.002 0.000 0.257 73 K C -1.379 175.219 176.600 -0.004 0.000 0.989 73 K CA -0.476 55.809 56.287 -0.003 0.000 0.916 73 K CB 1.109 33.607 32.500 -0.003 0.000 1.136 73 K HN 0.270 8.517 8.250 -0.006 0.000 0.439 74 M N 4.246 123.845 119.600 -0.003 0.000 2.644 74 M HA 0.118 4.681 4.480 -0.005 -0.087 0.316 74 M C -0.879 175.421 176.300 0.001 0.000 1.200 74 M CA -0.996 54.302 55.300 -0.003 0.000 0.944 74 M CB 3.036 35.634 32.600 -0.004 0.000 1.691 74 M HN 0.335 8.624 8.290 -0.002 0.000 0.471 75 V N 5.238 125.153 119.914 0.001 0.000 2.378 75 V HA 0.316 4.441 4.120 0.008 0.000 0.288 75 V C -1.573 174.528 176.094 0.012 0.000 1.016 75 V CA -1.600 60.704 62.300 0.006 0.000 0.840 75 V CB 0.378 32.203 31.823 0.004 0.000 0.994 75 V HN 0.261 8.450 8.190 -0.002 0.000 0.431 76 V N 3.496 123.421 119.914 0.020 0.000 2.713 76 V HA 0.596 4.885 4.120 0.037 -0.147 0.307 76 V C -0.551 175.564 176.094 0.035 0.000 1.052 76 V CA -3.325 58.995 62.300 0.032 0.000 0.967 76 V CB 1.669 33.514 31.823 0.037 0.000 1.019 76 V HN 0.247 8.448 8.190 0.017 0.000 0.459 77 Q N 4.785 124.615 119.800 0.050 0.000 2.340 77 Q HA 0.248 4.610 4.340 0.037 0.000 0.259 77 Q C -0.878 175.147 176.000 0.042 0.000 0.964 77 Q CA -0.616 55.216 55.803 0.048 0.000 0.900 77 Q CB 0.718 29.497 28.738 0.068 0.000 1.228 77 Q HN 0.073 8.381 8.270 0.063 0.000 0.449 78 R N 4.633 125.151 120.500 0.030 0.000 2.836 78 R HA 0.301 4.655 4.340 0.023 0.000 0.269 78 R C -1.523 174.786 176.300 0.016 0.000 1.010 78 R CA -0.976 55.138 56.100 0.023 0.000 0.930 78 R CB 2.626 32.939 30.300 0.022 0.000 1.218 78 R HN 0.276 8.563 8.270 0.027 0.000 0.473 79 D N -1.240 119.167 120.400 0.011 0.000 3.120 79 D HA -0.013 4.632 4.640 0.008 0.000 0.331 79 D C -0.864 175.438 176.300 0.005 0.000 1.595 79 D CA 0.061 54.065 54.000 0.007 0.000 0.771 79 D CB -0.130 40.673 40.800 0.005 0.000 1.274 79 D HN -0.185 8.191 8.370 0.011 0.000 0.503 80 E N -3.124 117.080 120.200 0.006 0.000 2.539 80 E HA -0.431 3.922 4.350 0.005 0.000 0.253 80 E C -2.114 174.487 176.600 0.001 0.000 1.145 80 E CA 1.056 57.459 56.400 0.004 0.000 0.738 80 E CB -1.538 28.164 29.700 0.003 0.000 1.308 80 E HN 0.090 8.455 8.360 0.008 0.000 0.409 81 L N -0.544 120.679 121.223 0.000 0.000 2.342 81 L HA 0.233 4.570 4.340 -0.005 0.000 0.276 81 L C -0.424 176.442 176.870 -0.006 0.000 0.997 81 L CA -0.701 54.136 54.840 -0.005 0.000 0.838 81 L CB 0.528 42.583 42.059 -0.008 0.000 1.224 81 L HN -0.215 7.991 8.230 0.002 0.025 0.416 82 E N 0.000 120.196 120.200 -0.006 0.000 2.725 82 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 82 E CA 0.000 56.395 56.400 -0.007 0.000 0.976 82 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 82 E HN 0.000 8.357 8.360 -0.006 0.000 0.440