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 2k5d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMRLANGIVL DKDTTFGELK FSALRREVRI QNEDGSVSDE IKERTYDLKS DATA SEQUENCE KGQGRMIQVS IPASVPLKEF DYNARVELIN PIADTVATAT YQGADVDWYI DATA SEQUENCE KADDIVLTLE 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 M N 3.721 123.320 119.600 -0.000 0.000 2.389 2 M HA 0.280 4.760 4.480 -0.000 0.000 0.291 2 M C -2.131 174.169 176.300 -0.000 0.000 1.128 2 M CA -0.392 54.908 55.300 -0.000 0.000 0.942 2 M CB 2.176 34.776 32.600 -0.000 0.000 1.783 2 M HN 0.135 8.425 8.290 -0.000 0.000 0.501 3 R N 2.596 123.096 120.500 -0.000 0.000 2.221 3 R HA 0.169 4.509 4.340 -0.000 0.000 0.327 3 R C -0.596 175.704 176.300 -0.000 0.000 1.033 3 R CA -0.554 55.546 56.100 -0.000 0.000 0.887 3 R CB 0.413 30.713 30.300 -0.000 0.000 1.057 3 R HN 0.157 8.427 8.270 -0.000 0.000 0.455 4 L N 3.269 124.491 121.223 -0.001 0.000 2.289 4 L HA 0.162 4.501 4.340 -0.001 0.000 0.285 4 L C 0.422 177.291 176.870 -0.001 0.000 1.049 4 L CA -1.348 53.492 54.840 -0.001 0.000 0.804 4 L CB 0.312 42.370 42.059 -0.001 0.000 1.195 4 L HN 0.363 8.592 8.230 -0.001 0.000 0.428 5 A N 3.923 126.742 122.820 -0.001 0.000 2.537 5 A HA -0.050 4.269 4.320 -0.001 0.000 0.260 5 A C 0.697 178.280 177.584 -0.002 0.000 1.082 5 A CA 0.467 52.503 52.037 -0.001 0.000 0.765 5 A CB 0.239 19.239 19.000 -0.001 0.000 1.019 5 A HN 0.321 8.470 8.150 -0.001 0.000 0.507 6 N N 3.088 121.787 118.700 -0.002 0.000 2.398 6 N HA -0.043 4.695 4.740 -0.003 0.000 0.188 6 N C 0.302 175.810 175.510 -0.003 0.000 1.122 6 N CA 0.355 53.403 53.050 -0.003 0.000 0.866 6 N CB 0.657 39.142 38.487 -0.002 0.000 0.970 6 N HN 0.428 8.807 8.380 -0.002 0.000 0.462 7 G N -0.113 108.685 108.800 -0.003 0.000 2.896 7 G HA2 0.174 4.131 3.960 -0.005 0.000 0.247 7 G HA3 0.174 4.131 3.960 -0.004 0.000 0.247 7 G C -1.848 173.050 174.900 -0.003 0.000 1.187 7 G CA -0.473 44.624 45.100 -0.004 0.000 0.837 7 G HN -0.350 7.870 8.290 -0.003 0.069 0.559 8 I N -1.814 118.755 120.570 -0.003 0.000 2.525 8 I HA 0.400 4.569 4.170 -0.002 0.000 0.301 8 I C -0.082 176.034 176.117 -0.001 0.000 0.992 8 I CA -0.380 60.918 61.300 -0.002 0.000 1.162 8 I CB 1.785 39.783 38.000 -0.003 0.000 1.332 8 I HN -0.129 8.079 8.210 -0.003 0.000 0.458 9 V N 5.150 125.063 119.914 -0.001 0.000 2.283 9 V HA -0.192 3.928 4.120 -0.001 0.000 0.243 9 V C -0.213 175.881 176.094 -0.000 0.000 1.039 9 V CA 1.974 64.273 62.300 -0.000 0.000 1.016 9 V CB 0.138 31.961 31.823 0.000 0.000 0.650 9 V HN 0.325 8.515 8.190 -0.001 0.000 0.449 10 L N -3.466 117.758 121.223 0.000 0.000 2.303 10 L HA 0.287 4.627 4.340 0.000 0.000 0.256 10 L C -1.709 175.162 176.870 0.001 0.000 1.034 10 L CA -1.532 53.308 54.840 0.001 0.000 0.832 10 L CB 2.804 44.864 42.059 0.002 0.000 1.403 10 L HN -0.615 7.615 8.230 0.001 0.000 0.419 11 D N -0.628 119.773 120.400 0.001 0.000 2.198 11 D HA 0.200 5.002 4.640 0.002 -0.161 0.247 11 D C -0.962 175.341 176.300 0.004 0.000 1.010 11 D CA -1.104 52.897 54.000 0.002 0.000 0.880 11 D CB 1.645 42.445 40.800 0.001 0.000 1.209 11 D HN -0.179 8.192 8.370 0.001 0.000 0.451 12 K N -0.207 120.198 120.400 0.008 0.000 2.375 12 K HA 0.326 4.652 4.320 0.010 0.000 0.249 12 K C 0.228 176.838 176.600 0.017 0.000 0.942 12 K CA -0.974 55.321 56.287 0.012 0.000 0.806 12 K CB 2.188 34.697 32.500 0.015 0.000 1.227 12 K HN -0.237 8.297 8.250 0.007 -0.280 0.430 13 D N 1.341 121.752 120.400 0.017 0.000 2.319 13 D HA 0.016 4.666 4.640 0.016 0.000 0.230 13 D C 1.006 177.336 176.300 0.049 0.000 1.094 13 D CA 0.401 54.412 54.000 0.019 0.000 0.856 13 D CB -0.320 40.479 40.800 -0.002 0.000 0.915 13 D HN 0.461 8.840 8.370 0.015 0.000 0.517 14 T N -3.121 111.468 114.554 0.058 0.000 2.929 14 T HA -0.271 4.144 4.350 0.107 0.000 0.271 14 T C 1.560 176.332 174.700 0.120 0.000 1.085 14 T CA 2.404 64.556 62.100 0.087 0.000 1.125 14 T CB -0.339 68.564 68.868 0.058 0.000 0.874 14 T HN -0.169 8.004 8.240 0.042 0.093 0.494 15 T N -2.234 112.377 114.554 0.096 0.000 3.098 15 T HA -0.248 4.151 4.350 0.081 0.000 0.266 15 T C 0.547 175.378 174.700 0.219 0.000 1.145 15 T CA 1.363 63.526 62.100 0.105 0.000 1.092 15 T CB 0.149 69.051 68.868 0.058 0.000 0.908 15 T HN -0.617 7.623 8.240 0.067 0.041 0.526 16 F N 0.571 120.530 119.950 0.015 0.000 2.551 16 F HA -0.577 3.976 4.527 0.044 0.000 0.704 16 F C -0.806 175.011 175.800 0.028 0.000 0.486 16 F CA 2.795 60.814 58.000 0.032 0.000 0.741 16 F CB -1.171 37.850 39.000 0.035 0.000 1.617 16 F HN -0.177 8.056 8.300 0.200 0.187 0.268 17 G N -3.886 105.048 108.800 0.224 0.000 3.331 17 G HA2 -0.024 3.964 3.960 0.046 0.000 0.153 17 G HA3 -0.024 3.997 3.960 0.103 0.000 0.153 17 G C -2.645 172.308 174.900 0.090 0.000 1.216 17 G CA 0.283 45.446 45.100 0.104 0.000 1.426 17 G HN -0.344 8.078 8.290 0.309 0.053 0.705 18 E N 2.861 123.110 120.200 0.082 0.000 2.055 18 E HA 0.231 4.600 4.350 0.032 0.000 0.274 18 E C -1.657 174.971 176.600 0.046 0.000 0.949 18 E CA -1.070 55.358 56.400 0.046 0.000 0.775 18 E CB 0.625 30.339 29.700 0.023 0.000 1.097 18 E HN 0.159 8.572 8.360 0.088 0.000 0.404 19 L N 6.172 127.409 121.223 0.024 0.000 2.259 19 L HA 0.379 4.868 4.340 -0.013 -0.156 0.288 19 L C -0.821 176.022 176.870 -0.044 0.000 1.051 19 L CA -0.833 53.997 54.840 -0.015 0.000 0.824 19 L CB 0.162 42.199 42.059 -0.037 0.000 1.206 19 L HN 0.645 8.888 8.230 0.022 0.000 0.429 20 K N 2.317 122.683 120.400 -0.055 0.000 2.345 20 K HA 0.707 5.240 4.320 -0.058 -0.248 0.255 20 K C -0.861 175.691 176.600 -0.080 0.000 0.934 20 K CA -2.292 53.952 56.287 -0.072 0.000 0.801 20 K CB 3.723 36.164 32.500 -0.098 0.000 1.137 20 K HN 0.007 8.222 8.250 -0.057 0.000 0.424 21 F N 5.397 125.237 119.950 -0.183 0.000 2.563 21 F HA -0.105 4.379 4.527 -0.072 0.000 0.363 21 F C -0.459 175.171 175.800 -0.283 0.000 1.123 21 F CA 1.753 59.675 58.000 -0.131 0.000 1.307 21 F CB 1.263 40.259 39.000 -0.006 0.000 1.115 21 F HN -0.004 8.416 8.300 0.097 -0.062 0.592 22 S N 6.932 122.087 115.700 -0.907 0.000 3.249 22 S HA 0.151 4.253 4.470 -0.613 0.000 0.237 22 S C -0.903 173.356 174.600 -0.568 0.000 1.007 22 S CA 0.232 58.083 58.200 -0.582 0.000 0.811 22 S CB 1.958 64.982 63.200 -0.294 0.000 0.832 22 S HN 0.362 7.983 8.310 -1.148 0.000 0.573 23 A N -1.286 121.042 122.820 -0.821 0.000 2.557 23 A HA 0.219 4.383 4.320 -0.261 0.000 0.292 23 A C -2.850 174.575 177.584 -0.265 0.000 1.139 23 A CA -0.404 51.383 52.037 -0.415 0.000 0.665 23 A CB 1.686 20.616 19.000 -0.115 0.000 1.285 23 A HN -0.642 7.017 8.150 -0.819 0.000 0.433 24 L N -1.363 119.850 121.223 -0.016 0.000 2.272 24 L HA 0.422 4.669 4.340 -0.155 0.000 0.284 24 L C -0.542 176.251 176.870 -0.128 0.000 1.045 24 L CA -1.143 53.643 54.840 -0.091 0.000 0.842 24 L CB 1.191 43.205 42.059 -0.075 0.000 1.224 24 L HN 0.140 8.398 8.230 0.046 0.000 0.430 25 R N 6.920 127.333 120.500 -0.144 0.000 2.082 25 R HA -0.240 4.048 4.340 -0.086 0.000 0.234 25 R C -0.129 176.113 176.300 -0.097 0.000 1.136 25 R CA 1.531 57.568 56.100 -0.105 0.000 0.935 25 R CB 0.772 31.017 30.300 -0.091 0.000 0.842 25 R HN 0.175 8.350 8.270 -0.159 0.000 0.430 26 R N -2.841 117.586 120.500 -0.122 0.000 2.633 26 R HA 0.152 4.439 4.340 -0.088 0.000 0.255 26 R C -2.888 173.344 176.300 -0.113 0.000 1.106 26 R CA -0.046 55.997 56.100 -0.095 0.000 0.959 26 R CB 2.162 32.427 30.300 -0.058 0.000 1.259 26 R HN -0.442 7.732 8.270 -0.160 0.000 0.453 27 E N 7.458 127.599 120.200 -0.099 0.000 1.993 27 E HA 0.327 4.734 4.350 -0.099 -0.117 0.271 27 E C -0.879 175.696 176.600 -0.043 0.000 1.008 27 E CA -1.071 55.278 56.400 -0.084 0.000 0.814 27 E CB 0.169 29.818 29.700 -0.084 0.000 1.098 27 E HN 0.321 8.630 8.360 -0.086 0.000 0.407 28 V N 1.785 121.683 119.914 -0.027 0.000 2.655 28 V HA -0.117 4.000 4.120 -0.006 0.000 0.300 28 V C -1.011 175.081 176.094 -0.004 0.000 1.044 28 V CA 0.455 62.751 62.300 -0.007 0.000 1.095 28 V CB 0.409 32.238 31.823 0.010 0.000 0.952 28 V HN -0.162 8.010 8.190 -0.030 0.000 0.485 29 R N 4.456 124.955 120.500 -0.002 0.000 2.923 29 R HA 0.266 4.733 4.340 -0.003 -0.129 0.252 29 R C -0.371 175.930 176.300 0.001 0.000 1.130 29 R CA -2.260 53.838 56.100 -0.002 0.000 1.043 29 R CB 3.425 33.722 30.300 -0.005 0.000 1.205 29 R HN -0.020 8.251 8.270 0.002 0.000 0.495 30 I N 1.781 122.350 120.570 -0.001 0.000 2.421 30 I HA -0.155 4.015 4.170 -0.001 0.000 0.291 30 I C -0.874 175.242 176.117 -0.001 0.000 1.089 30 I CA 0.409 61.709 61.300 -0.001 0.000 1.354 30 I CB -0.355 37.644 38.000 -0.002 0.000 1.413 30 I HN 0.237 8.446 8.210 -0.002 0.000 0.513 31 Q N 8.765 128.565 119.800 -0.001 0.000 2.286 31 Q HA -0.083 4.257 4.340 -0.000 0.000 0.257 31 Q C -0.854 175.144 176.000 -0.003 0.000 0.941 31 Q CA -0.065 55.737 55.803 -0.001 0.000 0.912 31 Q CB 0.939 29.677 28.738 -0.001 0.000 1.192 31 Q HN 0.333 8.602 8.270 -0.002 0.000 0.410 32 N N 6.156 124.855 118.700 -0.003 0.000 2.513 32 N HA 0.125 4.863 4.740 -0.004 0.000 0.274 32 N C 1.345 176.852 175.510 -0.004 0.000 1.189 32 N CA 0.286 53.334 53.050 -0.003 0.000 0.975 32 N CB 1.009 39.495 38.487 -0.003 0.000 1.157 32 N HN 0.206 8.585 8.380 -0.002 0.000 0.465 33 E N 1.654 121.851 120.200 -0.005 0.000 2.160 33 E HA -0.356 3.990 4.350 -0.007 0.000 0.195 33 E C 0.798 177.395 176.600 -0.005 0.000 0.991 33 E CA 2.757 59.153 56.400 -0.005 0.000 0.810 33 E CB -0.217 29.479 29.700 -0.005 0.000 0.742 33 E HN 0.545 8.903 8.360 -0.004 0.000 0.466 34 D N -3.440 116.958 120.400 -0.004 0.000 2.221 34 D HA -0.208 4.430 4.640 -0.003 0.000 0.204 34 D C 0.392 176.691 176.300 -0.003 0.000 0.982 34 D CA 1.115 55.113 54.000 -0.003 0.000 0.857 34 D CB 0.006 40.805 40.800 -0.002 0.000 0.934 34 D HN -0.192 8.158 8.370 -0.003 0.018 0.475 35 G N -1.676 107.122 108.800 -0.002 0.000 3.753 35 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.196 35 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.196 35 G C -0.958 173.942 174.900 -0.000 0.000 1.538 35 G CA -0.405 44.694 45.100 -0.001 0.000 1.040 35 G HN -0.471 7.668 8.290 -0.003 0.149 0.427 36 S N 2.675 118.375 115.700 -0.000 0.000 2.568 36 S HA 0.057 4.528 4.470 0.001 0.000 0.282 36 S C -0.561 174.039 174.600 0.000 0.000 1.338 36 S CA 0.169 58.369 58.200 0.000 0.000 1.045 36 S CB 0.658 63.858 63.200 -0.000 0.000 0.873 36 S HN -0.197 8.113 8.310 -0.001 0.000 0.516 37 V N 2.522 122.437 119.914 0.001 0.000 2.644 37 V HA -0.053 4.067 4.120 0.000 0.000 0.295 37 V C -0.133 175.960 176.094 -0.001 0.000 1.053 37 V CA -0.818 61.483 62.300 0.000 0.000 0.987 37 V CB 0.846 32.670 31.823 0.002 0.000 1.006 37 V HN 0.226 8.417 8.190 0.001 0.000 0.472 38 S N 4.297 119.996 115.700 -0.002 0.000 2.655 38 S HA 0.135 4.604 4.470 -0.003 0.000 0.265 38 S C 0.822 175.420 174.600 -0.004 0.000 1.240 38 S CA -0.752 57.446 58.200 -0.003 0.000 0.986 38 S CB 1.153 64.351 63.200 -0.003 0.000 0.985 38 S HN 0.463 8.660 8.310 -0.001 0.113 0.562 39 D N -1.742 118.656 120.400 -0.004 0.000 2.348 39 D HA -0.041 4.595 4.640 -0.006 0.000 0.211 39 D C -0.141 176.155 176.300 -0.006 0.000 0.998 39 D CA 0.643 54.639 54.000 -0.005 0.000 0.873 39 D CB -0.234 40.563 40.800 -0.005 0.000 0.925 39 D HN 0.126 8.494 8.370 -0.004 0.000 0.524 40 E N 0.703 120.900 120.200 -0.005 0.000 2.331 40 E HA 0.054 4.401 4.350 -0.005 0.000 0.272 40 E C -0.787 175.810 176.600 -0.004 0.000 1.036 40 E CA -0.400 55.998 56.400 -0.004 0.000 0.864 40 E CB 1.135 30.833 29.700 -0.003 0.000 1.035 40 E HN -0.544 7.765 8.360 -0.004 0.049 0.408 41 I N 2.214 122.781 120.570 -0.004 0.000 2.612 41 I HA -0.130 4.035 4.170 -0.007 0.000 0.295 41 I C -0.290 175.827 176.117 -0.000 0.000 1.011 41 I CA -0.651 60.647 61.300 -0.004 0.000 1.326 41 I CB 0.352 38.349 38.000 -0.005 0.000 1.427 41 I HN 0.192 8.400 8.210 -0.004 0.000 0.537 42 K N 4.819 125.220 120.400 0.001 0.000 2.309 42 K HA 0.251 4.574 4.320 0.005 0.000 0.210 42 K C -1.233 175.373 176.600 0.011 0.000 1.114 42 K CA -0.143 56.147 56.287 0.005 0.000 0.912 42 K CB 2.991 35.493 32.500 0.004 0.000 1.198 42 K HN 0.796 8.949 8.250 -0.002 0.096 0.471 43 E N -3.510 116.696 120.200 0.010 0.000 2.429 43 E HA 0.538 5.029 4.350 0.031 -0.123 0.276 43 E C -1.876 174.728 176.600 0.006 0.000 0.953 43 E CA -1.479 54.934 56.400 0.021 0.000 0.787 43 E CB 4.849 34.565 29.700 0.027 0.000 1.307 43 E HN -0.373 7.990 8.360 0.005 0.000 0.458 44 R N 0.108 120.623 120.500 0.024 0.000 2.360 44 R HA 0.365 4.636 4.340 -0.115 0.000 0.318 44 R C -0.638 175.619 176.300 -0.072 0.000 0.950 44 R CA -1.100 54.961 56.100 -0.065 0.000 0.837 44 R CB 2.275 32.542 30.300 -0.056 0.000 1.165 44 R HN 0.893 9.098 8.270 0.072 0.108 0.458 45 T N 7.817 122.278 114.554 -0.155 0.000 2.744 45 T HA 0.428 5.008 4.350 0.062 -0.193 0.291 45 T C -0.745 173.836 174.700 -0.198 0.000 0.957 45 T CA 0.309 62.366 62.100 -0.072 0.000 1.002 45 T CB 0.811 69.662 68.868 -0.028 0.000 0.919 45 T HN 0.693 8.725 8.240 -0.171 0.105 0.468 46 Y N 6.900 127.189 120.300 -0.019 0.000 2.457 46 Y HA 0.121 4.740 4.550 -0.020 -0.080 0.333 46 Y C -1.056 174.770 175.900 -0.123 0.000 1.119 46 Y CA -0.884 57.197 58.100 -0.031 0.000 1.143 46 Y CB 2.515 41.010 38.460 0.058 0.000 1.230 46 Y HN 1.001 9.353 8.280 0.310 0.115 0.469 47 D N 1.661 122.027 120.400 -0.057 0.000 2.359 47 D HA 0.317 4.878 4.640 -0.132 0.000 0.230 47 D C -1.594 174.576 176.300 -0.216 0.000 1.118 47 D CA 0.260 54.165 54.000 -0.159 0.000 0.844 47 D CB 0.630 41.316 40.800 -0.191 0.000 1.059 47 D HN 0.568 8.769 8.370 -0.099 0.109 0.493 48 L N 3.034 124.157 121.223 -0.167 0.000 2.365 48 L HA 0.602 4.969 4.340 -0.183 -0.137 0.273 48 L C -1.647 175.139 176.870 -0.140 0.000 1.000 48 L CA -1.525 53.220 54.840 -0.159 0.000 0.819 48 L CB 3.487 45.466 42.059 -0.134 0.000 1.284 48 L HN 0.012 8.145 8.230 -0.162 0.000 0.418 49 K N 1.262 121.591 120.400 -0.117 0.000 2.130 49 K HA 0.371 4.665 4.320 -0.043 0.000 0.268 49 K C -1.263 175.328 176.600 -0.015 0.000 0.983 49 K CA -1.527 54.725 56.287 -0.060 0.000 0.893 49 K CB 1.654 34.119 32.500 -0.058 0.000 1.066 49 K HN 0.266 8.430 8.250 -0.142 0.000 0.450 50 S N 2.637 118.368 115.700 0.052 0.000 2.548 50 S HA 0.644 5.464 4.470 0.101 -0.289 0.286 50 S C -0.234 174.446 174.600 0.133 0.000 1.098 50 S CA -1.525 56.754 58.200 0.131 0.000 0.930 50 S CB 2.920 66.288 63.200 0.280 0.000 1.070 50 S HN 0.161 8.508 8.310 0.063 0.000 0.480 51 K N 3.554 124.024 120.400 0.117 0.000 2.349 51 K HA 0.151 4.509 4.320 0.064 0.000 0.288 51 K C 0.348 176.993 176.600 0.075 0.000 1.058 51 K CA -0.206 56.127 56.287 0.077 0.000 0.953 51 K CB -0.664 31.865 32.500 0.048 0.000 0.997 51 K HN 0.307 8.631 8.250 0.123 0.000 0.477 52 G N 4.690 113.526 108.800 0.061 0.000 2.033 52 G HA2 -0.028 3.939 3.960 0.010 0.000 0.088 52 G HA3 -0.028 3.960 3.960 0.046 0.000 0.088 52 G C -0.526 174.394 174.900 0.033 0.000 0.790 52 G CA 0.864 45.986 45.100 0.037 0.000 1.131 52 G HN 0.266 8.591 8.290 0.058 0.000 0.361 53 Q N 1.505 121.335 119.800 0.050 0.000 2.360 53 Q HA 0.110 4.456 4.340 0.009 0.000 0.202 53 Q C 1.215 177.243 176.000 0.047 0.000 0.915 53 Q CA -0.981 54.839 55.803 0.028 0.000 0.943 53 Q CB 0.348 29.085 28.738 -0.000 0.000 1.064 53 Q HN 0.194 8.515 8.270 0.085 0.000 0.511 54 G N 0.271 109.114 108.800 0.072 0.000 2.182 54 G HA2 -0.310 3.688 3.960 0.064 0.000 0.248 54 G HA3 -0.310 3.678 3.960 0.046 0.000 0.248 54 G C -0.601 174.349 174.900 0.083 0.000 1.042 54 G CA 0.246 45.385 45.100 0.065 0.000 0.775 54 G HN 0.230 8.509 8.290 0.086 0.063 0.501 55 R N -0.784 119.799 120.500 0.138 0.000 2.387 55 R HA 0.293 4.704 4.340 0.119 0.000 0.314 55 R C -0.607 175.779 176.300 0.143 0.000 0.958 55 R CA -1.488 54.719 56.100 0.177 0.000 0.846 55 R CB 1.313 31.807 30.300 0.322 0.000 1.147 55 R HN -0.204 8.167 8.270 0.169 0.000 0.447 56 M N 2.165 121.798 119.600 0.055 0.000 2.251 56 M HA -0.020 4.552 4.480 -0.036 -0.114 0.346 56 M C -0.123 176.104 176.300 -0.123 0.000 1.499 56 M CA 0.450 55.730 55.300 -0.032 0.000 1.128 56 M CB -0.138 32.431 32.600 -0.051 0.000 1.809 56 M HN 0.275 8.595 8.290 0.050 0.000 0.464 57 I N -0.601 119.835 120.570 -0.223 0.000 2.396 57 I HA 0.354 4.124 4.170 -0.666 0.000 0.292 57 I C -0.765 175.113 176.117 -0.398 0.000 0.999 57 I CA -1.501 59.504 61.300 -0.492 0.000 1.310 57 I CB 1.768 39.371 38.000 -0.662 0.000 1.404 57 I HN 0.381 8.486 8.210 -0.175 0.000 0.496 58 Q N 6.025 125.557 119.800 -0.447 0.000 2.406 58 Q HA 0.438 4.835 4.340 -0.179 -0.164 0.242 58 Q C -0.691 175.205 176.000 -0.173 0.000 1.036 58 Q CA -2.043 53.609 55.803 -0.252 0.000 0.904 58 Q CB -0.025 28.571 28.738 -0.238 0.000 1.244 58 Q HN -0.065 7.834 8.270 -0.618 0.000 0.478 59 V N 7.854 127.713 119.914 -0.092 0.000 2.364 59 V HA 0.661 4.989 4.120 -0.103 -0.270 0.272 59 V C -0.877 175.281 176.094 0.106 0.000 1.036 59 V CA -1.263 61.013 62.300 -0.040 0.000 0.880 59 V CB -0.029 31.753 31.823 -0.068 0.000 0.991 59 V HN 0.214 8.369 8.190 -0.059 0.000 0.460 60 S N 8.493 124.239 115.700 0.077 0.000 2.456 60 S HA 0.774 5.593 4.470 0.156 -0.256 0.316 60 S C -0.928 173.731 174.600 0.098 0.000 1.089 60 S CA -1.926 56.340 58.200 0.109 0.000 1.101 60 S CB 1.065 64.310 63.200 0.075 0.000 0.995 60 S HN 0.369 8.698 8.310 0.031 0.000 0.468 61 I N 1.776 122.432 120.570 0.143 0.000 2.603 61 I HA 0.972 5.345 4.170 0.064 -0.164 0.300 61 I C -2.085 174.081 176.117 0.082 0.000 1.017 61 I CA -4.029 57.332 61.300 0.102 0.000 1.098 61 I CB 2.182 40.248 38.000 0.110 0.000 1.279 61 I HN 0.467 8.806 8.210 0.214 0.000 0.437 62 P HA 0.086 4.634 4.420 0.033 -0.109 0.270 62 P C 0.413 177.736 177.300 0.038 0.000 1.223 62 P CA -0.376 62.746 63.100 0.037 0.000 0.785 62 P CB 0.512 32.228 31.700 0.026 0.000 0.923 63 A N 2.380 125.215 122.820 0.026 0.000 1.978 63 A HA -0.343 3.992 4.320 0.024 0.000 0.220 63 A C 1.977 179.572 177.584 0.018 0.000 1.170 63 A CA 3.148 55.197 52.037 0.021 0.000 0.636 63 A CB -0.431 18.576 19.000 0.011 0.000 0.810 63 A HN 0.200 8.362 8.150 0.021 0.000 0.448 64 S N -2.645 113.064 115.700 0.016 0.000 2.465 64 S HA -0.229 4.246 4.470 0.009 0.000 0.241 64 S C -0.150 174.458 174.600 0.013 0.000 1.000 64 S CA 2.336 60.543 58.200 0.012 0.000 0.964 64 S CB -0.018 63.188 63.200 0.010 0.000 0.763 64 S HN 0.131 8.430 8.310 0.016 0.021 0.512 65 V N 3.656 123.583 119.914 0.021 0.000 2.432 65 V HA 0.220 4.347 4.120 0.011 0.000 0.275 65 V C -1.928 174.181 176.094 0.026 0.000 1.043 65 V CA -2.660 59.653 62.300 0.022 0.000 0.925 65 V CB 0.483 32.324 31.823 0.030 0.000 0.985 65 V HN -0.511 7.529 8.190 0.027 0.167 0.466 66 P HA -0.023 4.401 4.420 0.006 0.000 0.272 66 P C -1.283 176.023 177.300 0.009 0.000 1.240 66 P CA -0.761 62.339 63.100 0.000 0.000 0.791 66 P CB 0.747 32.434 31.700 -0.022 0.000 0.978 67 L N 0.097 121.326 121.223 0.009 0.000 2.426 67 L HA 0.030 4.468 4.340 0.163 0.000 0.271 67 L C 0.562 177.366 176.870 -0.110 0.000 1.169 67 L CA -0.095 54.764 54.840 0.033 0.000 0.836 67 L CB 0.842 42.912 42.059 0.019 0.000 1.112 67 L HN 0.040 8.269 8.230 -0.002 0.000 0.465 68 K N 6.301 126.575 120.400 -0.210 0.000 2.389 68 K HA 0.202 4.177 4.320 -0.576 0.000 0.261 68 K C -0.598 175.547 176.600 -0.759 0.000 1.014 68 K CA -1.232 54.657 56.287 -0.664 0.000 0.920 68 K CB 0.348 32.189 32.500 -1.099 0.000 1.149 68 K HN 0.221 8.455 8.250 -0.025 0.000 0.444 69 E N 5.172 125.037 120.200 -0.558 0.000 2.053 69 E HA -0.113 4.065 4.350 -0.286 0.000 0.297 69 E C -0.648 175.720 176.600 -0.386 0.000 1.173 69 E CA -0.102 56.078 56.400 -0.368 0.000 1.219 69 E CB -1.493 28.096 29.700 -0.185 0.000 1.103 69 E HN 0.419 8.504 8.360 -0.457 0.000 0.476 70 F N 1.686 121.355 119.950 -0.468 0.000 2.377 70 F HA 0.050 4.409 4.527 -0.280 0.000 0.328 70 F C 0.214 175.760 175.800 -0.424 0.000 1.094 70 F CA -1.307 56.398 58.000 -0.491 0.000 1.093 70 F CB 1.163 39.779 39.000 -0.639 0.000 1.214 70 F HN -0.386 7.402 8.300 -0.789 0.038 0.518 71 D N 0.306 120.741 120.400 0.059 0.000 2.411 71 D HA -0.160 4.578 4.640 0.164 0.000 0.251 71 D C -0.758 175.717 176.300 0.291 0.000 1.201 71 D CA -0.850 53.237 54.000 0.146 0.000 0.996 71 D CB 0.963 41.834 40.800 0.119 0.000 1.101 71 D HN -0.076 8.355 8.370 0.102 0.000 0.504 72 Y N 0.192 120.631 120.300 0.230 0.000 2.544 72 Y HA -0.509 4.301 4.550 0.433 0.000 0.330 72 Y C -0.392 175.609 175.900 0.169 0.000 1.136 72 Y CA 2.532 60.787 58.100 0.259 0.000 1.417 72 Y CB 0.219 38.772 38.460 0.155 0.000 1.229 72 Y HN -0.021 8.493 8.280 0.391 0.000 0.532 73 N N 1.080 119.597 118.700 -0.306 0.000 2.800 73 N HA -0.438 4.184 4.740 -0.291 -0.057 0.250 73 N C -1.133 174.339 175.510 -0.063 0.000 1.078 73 N CA 1.372 54.293 53.050 -0.214 0.000 0.804 73 N CB -1.916 36.492 38.487 -0.132 0.000 1.135 73 N HN 0.586 8.545 8.380 -0.514 0.112 0.565 74 A N -0.691 122.121 122.820 -0.015 0.000 2.520 74 A HA -0.135 4.128 4.320 -0.095 0.000 0.245 74 A C -0.323 177.168 177.584 -0.155 0.000 1.072 74 A CA 0.668 52.642 52.037 -0.105 0.000 0.761 74 A CB 0.775 19.660 19.000 -0.191 0.000 1.004 74 A HN -0.679 7.456 8.150 0.069 0.057 0.499 75 R N 3.503 123.901 120.500 -0.169 0.000 2.296 75 R HA 0.433 4.899 4.340 -0.108 -0.191 0.323 75 R C 0.082 176.251 176.300 -0.218 0.000 1.067 75 R CA 0.109 56.121 56.100 -0.148 0.000 0.946 75 R CB -0.237 30.000 30.300 -0.104 0.000 0.991 75 R HN 0.271 8.447 8.270 -0.157 0.000 0.448 76 V N -0.280 119.530 119.914 -0.173 0.000 3.046 76 V HA 0.807 4.931 4.120 -0.234 -0.144 0.316 76 V C -1.268 174.772 176.094 -0.091 0.000 1.104 76 V CA -3.441 58.752 62.300 -0.178 0.000 1.006 76 V CB 3.609 35.333 31.823 -0.164 0.000 1.058 76 V HN 0.718 8.837 8.190 -0.119 0.000 0.440 77 E N -1.325 118.833 120.200 -0.070 0.000 2.340 77 E HA 0.414 4.748 4.350 -0.026 0.000 0.273 77 E C -1.925 174.657 176.600 -0.030 0.000 0.891 77 E CA -2.039 54.341 56.400 -0.033 0.000 0.757 77 E CB 3.351 33.042 29.700 -0.014 0.000 1.231 77 E HN 0.538 8.737 8.360 -0.082 0.112 0.439 78 L N 1.718 122.928 121.223 -0.023 0.000 2.307 78 L HA 0.394 4.853 4.340 -0.034 -0.139 0.282 78 L C 0.292 177.160 176.870 -0.002 0.000 1.051 78 L CA -0.916 53.908 54.840 -0.027 0.000 0.804 78 L CB 0.982 43.010 42.059 -0.052 0.000 1.197 78 L HN 0.530 8.755 8.230 -0.010 0.000 0.431 79 I N 3.384 123.953 120.570 -0.003 0.000 2.060 79 I HA -0.259 3.917 4.170 0.010 0.000 0.233 79 I C 0.305 176.432 176.117 0.016 0.000 1.054 79 I CA 1.468 62.772 61.300 0.007 0.000 1.318 79 I CB 0.131 38.134 38.000 0.005 0.000 1.054 79 I HN -0.193 8.011 8.210 -0.010 0.000 0.395 80 N N -2.898 115.810 118.700 0.014 0.000 2.851 80 N HA 0.443 5.202 4.740 0.032 0.000 0.248 80 N C -2.506 173.017 175.510 0.021 0.000 1.221 80 N CA -2.115 50.949 53.050 0.023 0.000 0.847 80 N CB 1.069 39.569 38.487 0.022 0.000 1.150 80 N HN 0.028 8.412 8.380 0.008 0.000 0.507 81 P HA 0.219 4.749 4.420 -0.011 -0.116 0.286 81 P C -1.123 176.209 177.300 0.053 0.000 1.269 81 P CA -0.812 62.297 63.100 0.014 0.000 0.787 81 P CB 0.636 32.334 31.700 -0.004 0.000 0.920 82 I N -2.380 118.218 120.570 0.047 0.000 2.534 82 I HA 0.412 4.650 4.170 0.114 0.000 0.288 82 I C -1.927 174.249 176.117 0.098 0.000 1.077 82 I CA -1.384 59.966 61.300 0.084 0.000 1.051 82 I CB 3.302 41.345 38.000 0.071 0.000 1.234 82 I HN 0.619 8.842 8.210 0.020 0.000 0.425 83 A N 6.915 129.839 122.820 0.174 0.000 2.350 83 A HA 0.146 4.731 4.320 0.173 -0.160 0.293 83 A C 0.229 177.939 177.584 0.211 0.000 1.231 83 A CA -1.004 51.180 52.037 0.245 0.000 0.883 83 A CB 0.138 19.436 19.000 0.495 0.000 1.133 83 A HN 0.472 8.745 8.150 0.205 0.000 0.533 84 D N 3.947 124.458 120.400 0.185 0.000 2.432 84 D HA 0.067 4.777 4.640 0.116 0.000 0.258 84 D C 0.044 176.439 176.300 0.159 0.000 1.146 84 D CA -0.819 53.264 54.000 0.139 0.000 1.015 84 D CB 1.467 42.323 40.800 0.093 0.000 1.107 84 D HN -0.299 8.186 8.370 0.190 0.000 0.529 85 T N -1.401 113.218 114.554 0.107 0.000 3.170 85 T HA 0.237 4.669 4.350 0.138 0.000 0.288 85 T C -0.008 174.724 174.700 0.054 0.000 0.992 85 T CA -0.127 62.032 62.100 0.099 0.000 0.909 85 T CB 1.021 69.940 68.868 0.084 0.000 1.133 85 T HN 0.143 8.431 8.240 0.081 0.000 0.530 86 V N -0.567 119.364 119.914 0.028 0.000 2.649 86 V HA 0.056 4.170 4.120 -0.010 0.000 0.248 86 V C 0.860 176.925 176.094 -0.048 0.000 1.054 86 V CA 1.886 64.180 62.300 -0.011 0.000 1.073 86 V CB -0.525 31.288 31.823 -0.016 0.000 0.699 86 V HN -0.505 7.876 8.190 0.040 -0.168 0.463 87 A N 0.760 123.536 122.820 -0.072 0.000 1.841 87 A HA -0.245 4.037 4.320 -0.063 0.000 0.214 87 A C 1.707 179.314 177.584 0.038 0.000 1.195 87 A CA 3.524 55.491 52.037 -0.116 0.000 0.611 87 A CB -0.497 18.137 19.000 -0.611 0.000 0.835 87 A HN 0.324 8.786 8.150 -0.060 -0.348 0.443 88 T N -4.261 110.333 114.554 0.067 0.000 3.098 88 T HA -0.287 4.330 4.350 0.214 -0.139 0.266 88 T C 0.532 175.280 174.700 0.081 0.000 1.145 88 T CA 2.248 64.437 62.100 0.149 0.000 1.092 88 T CB -0.620 68.362 68.868 0.190 0.000 0.908 88 T HN 0.368 8.639 8.240 0.052 0.000 0.526 89 A N -0.453 122.381 122.820 0.023 0.000 2.081 89 A HA 0.049 4.375 4.320 0.011 0.000 0.214 89 A C 0.818 178.365 177.584 -0.062 0.000 1.158 89 A CA 1.795 53.827 52.037 -0.010 0.000 0.724 89 A CB -0.034 18.956 19.000 -0.016 0.000 0.826 89 A HN -0.266 7.699 8.150 0.011 0.191 0.463 90 T N -2.257 112.211 114.554 -0.144 0.000 2.990 90 T HA 0.097 4.337 4.350 -0.185 0.000 0.249 90 T C 0.153 174.646 174.700 -0.343 0.000 1.039 90 T CA 0.559 62.490 62.100 -0.281 0.000 1.036 90 T CB 1.445 70.052 68.868 -0.435 0.000 0.994 90 T HN -0.486 7.561 8.240 -0.134 0.113 0.489 91 Y N 0.361 120.645 120.300 -0.027 0.000 2.453 91 Y HA 0.087 4.635 4.550 -0.003 0.000 0.326 91 Y C -1.257 174.656 175.900 0.021 0.000 1.186 91 Y CA -0.440 57.658 58.100 -0.004 0.000 1.200 91 Y CB 1.332 39.789 38.460 -0.005 0.000 1.247 91 Y HN -0.214 8.037 8.280 -0.050 0.000 0.482 92 Q N 1.301 121.225 119.800 0.208 0.000 2.280 92 Q HA 0.035 4.455 4.340 0.132 0.000 0.259 92 Q C 0.185 176.250 176.000 0.109 0.000 0.964 92 Q CA 0.210 56.090 55.803 0.129 0.000 0.844 92 Q CB 1.452 30.238 28.738 0.081 0.000 1.334 92 Q HN 0.091 8.507 8.270 0.243 0.000 0.423 93 G N 5.774 114.631 108.800 0.095 0.000 2.336 93 G HA2 -0.401 3.595 3.960 0.060 0.000 0.233 93 G HA3 -0.401 3.595 3.960 0.061 0.000 0.233 93 G C -0.414 174.524 174.900 0.063 0.000 1.053 93 G CA 0.059 45.201 45.100 0.069 0.000 0.625 93 G HN 0.226 8.577 8.290 0.102 0.000 0.511 94 A N 0.402 123.266 122.820 0.074 0.000 2.072 94 A HA 0.043 4.376 4.320 0.022 0.000 0.216 94 A C -0.153 177.458 177.584 0.045 0.000 1.156 94 A CA 0.936 52.994 52.037 0.034 0.000 0.701 94 A CB 0.530 19.523 19.000 -0.011 0.000 0.816 94 A HN -0.156 7.958 8.150 0.105 0.099 0.458 95 D N -2.034 118.432 120.400 0.110 0.000 2.489 95 D HA -0.091 4.676 4.640 0.211 0.000 0.237 95 D C 0.802 177.150 176.300 0.081 0.000 1.212 95 D CA 0.706 54.809 54.000 0.171 0.000 1.058 95 D CB -1.577 39.396 40.800 0.288 0.000 1.098 95 D HN -0.300 8.113 8.370 0.128 0.033 0.509 96 V N -3.847 116.079 119.914 0.020 0.000 2.788 96 V HA -0.046 4.089 4.120 0.024 0.000 0.251 96 V C -0.234 175.856 176.094 -0.008 0.000 1.068 96 V CA 0.862 63.165 62.300 0.005 0.000 1.090 96 V CB 0.706 32.525 31.823 -0.007 0.000 0.710 96 V HN -0.347 7.814 8.190 0.003 0.031 0.467 97 D N -1.760 118.590 120.400 -0.083 0.000 2.493 97 D HA 0.242 4.926 4.640 0.073 0.000 0.239 97 D C -1.452 174.727 176.300 -0.202 0.000 1.049 97 D CA -0.489 53.468 54.000 -0.071 0.000 1.008 97 D CB 2.959 43.683 40.800 -0.127 0.000 1.398 97 D HN -0.520 7.763 8.370 -0.145 0.000 0.513 98 W N -1.825 119.288 121.300 -0.312 0.000 2.448 98 W HA 0.340 4.863 4.660 -0.229 0.000 0.339 98 W C -2.099 174.216 176.519 -0.340 0.000 1.124 98 W CA -1.383 55.809 57.345 -0.254 0.000 1.262 98 W CB 0.687 30.122 29.460 -0.042 0.000 1.251 98 W HN 0.252 8.698 8.180 0.444 0.000 0.597 99 Y N -1.507 118.808 120.300 0.024 0.000 2.360 99 Y HA 0.428 4.970 4.550 -0.225 -0.128 0.337 99 Y C -0.411 175.394 175.900 -0.158 0.000 1.039 99 Y CA -1.711 56.317 58.100 -0.119 0.000 1.109 99 Y CB 1.602 40.056 38.460 -0.011 0.000 1.201 99 Y HN -0.043 8.504 8.280 0.445 0.000 0.458 100 I N 2.300 122.795 120.570 -0.126 0.000 2.448 100 I HA 0.311 4.596 4.170 -0.042 -0.140 0.281 100 I C -0.821 175.264 176.117 -0.053 0.000 1.027 100 I CA -0.794 60.421 61.300 -0.142 0.000 1.111 100 I CB 1.775 39.550 38.000 -0.374 0.000 1.236 100 I HN 1.089 9.101 8.210 -0.151 0.107 0.452 101 K N 7.374 127.780 120.400 0.009 0.000 2.297 101 K HA 0.384 4.890 4.320 0.024 -0.171 0.286 101 K C -1.055 175.549 176.600 0.006 0.000 1.053 101 K CA -0.195 56.103 56.287 0.019 0.000 0.940 101 K CB 0.932 33.452 32.500 0.035 0.000 1.019 101 K HN 0.464 8.735 8.250 0.035 0.000 0.475 102 A N 4.533 127.355 122.820 0.004 0.000 2.387 102 A HA 0.613 5.123 4.320 -0.004 -0.193 0.303 102 A C -1.213 176.376 177.584 0.008 0.000 1.145 102 A CA -2.464 49.570 52.037 -0.005 0.000 0.801 102 A CB 3.465 22.445 19.000 -0.032 0.000 1.342 102 A HN 0.575 8.628 8.150 0.017 0.107 0.440 103 D N -1.182 119.220 120.400 0.004 0.000 2.232 103 D HA -0.067 4.581 4.640 0.013 0.000 0.220 103 D C -0.496 175.806 176.300 0.004 0.000 0.982 103 D CA 1.797 55.802 54.000 0.008 0.000 0.892 103 D CB 1.047 41.853 40.800 0.009 0.000 1.040 103 D HN -0.047 8.323 8.370 0.000 0.000 0.463 104 D N -4.314 116.083 120.400 -0.005 0.000 2.602 104 D HA 0.074 4.706 4.640 -0.013 0.000 0.236 104 D C -2.423 173.861 176.300 -0.026 0.000 1.209 104 D CA -1.032 52.961 54.000 -0.012 0.000 0.831 104 D CB 2.611 43.409 40.800 -0.003 0.000 1.478 104 D HN -0.579 7.788 8.370 -0.006 0.000 0.438 105 I N 2.363 122.909 120.570 -0.039 0.000 2.355 105 I HA 0.251 4.398 4.170 -0.039 0.000 0.288 105 I C -1.325 174.825 176.117 0.055 0.000 0.999 105 I CA -0.448 60.833 61.300 -0.032 0.000 1.163 105 I CB 0.787 38.714 38.000 -0.123 0.000 1.316 105 I HN 0.446 8.631 8.210 -0.042 0.000 0.454 106 V N 2.704 122.641 119.914 0.039 0.000 3.158 106 V HA 0.496 4.702 4.120 0.143 0.000 0.315 106 V C -1.938 174.124 176.094 -0.054 0.000 1.148 106 V CA -2.769 59.561 62.300 0.050 0.000 1.042 106 V CB 3.195 35.029 31.823 0.019 0.000 1.101 106 V HN 0.420 8.611 8.190 0.001 0.000 0.448 107 L N -0.499 120.657 121.223 -0.112 0.000 2.418 107 L HA 0.081 4.349 4.340 -0.332 -0.127 0.265 107 L C 0.602 177.398 176.870 -0.123 0.000 1.143 107 L CA -0.945 53.760 54.840 -0.225 0.000 0.809 107 L CB 0.942 42.844 42.059 -0.261 0.000 1.124 107 L HN 0.147 8.353 8.230 -0.040 0.000 0.456 108 T N 3.064 117.545 114.554 -0.123 0.000 2.751 108 T HA -0.237 4.323 4.350 -0.053 -0.242 0.279 108 T C 0.903 175.570 174.700 -0.056 0.000 0.941 108 T CA 1.829 63.887 62.100 -0.071 0.000 1.192 108 T CB -0.581 68.250 68.868 -0.062 0.000 0.883 108 T HN -0.063 7.970 8.240 -0.163 0.109 0.534 109 L N 1.747 122.948 121.223 -0.038 0.000 2.509 109 L HA 0.231 4.551 4.340 -0.034 0.000 0.222 109 L C -0.166 176.691 176.870 -0.020 0.000 1.123 109 L CA 0.677 55.500 54.840 -0.028 0.000 0.856 109 L CB -0.055 41.992 42.059 -0.019 0.000 0.985 109 L HN 0.044 8.522 8.230 -0.032 -0.267 0.456 110 E N 0.000 120.189 120.200 -0.018 0.000 2.725 110 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 110 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 110 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 110 E HN 0.000 8.302 8.360 -0.020 0.047 0.440