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 1ss6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSEKRQHSSQ DVHVVLKLWK SGFSLDNGEL RSYQDPSNAQ FLESIRRGEV DATA SEQUENCE PAELRRLAHG GQVNLDMEDH RDEDFVKPKG AFKAFTGEGQ KLGSTAPQVL DATA SEQUENCE ST 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.888 174.900 -0.020 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 1.425 117.098 115.700 -0.045 0.000 2.377 2 S HA -0.104 4.334 4.470 -0.054 0.000 0.223 2 S C 0.750 175.311 174.600 -0.064 0.000 1.030 2 S CA 0.575 58.731 58.200 -0.072 0.000 0.970 2 S CB 0.528 63.642 63.200 -0.143 0.000 0.830 2 S HN 0.181 8.463 8.310 -0.047 0.000 0.473 3 E N -0.714 119.451 120.200 -0.059 0.000 4.052 3 E HA -0.376 3.960 4.350 -0.023 0.000 0.197 3 E C -0.457 176.122 176.600 -0.036 0.000 1.231 3 E CA 1.883 58.263 56.400 -0.034 0.000 2.254 3 E CB -0.812 28.877 29.700 -0.019 0.000 1.844 3 E HN 0.062 8.385 8.360 -0.062 0.000 0.340 4 K N -0.355 120.025 120.400 -0.033 0.000 2.984 4 K HA 0.095 4.404 4.320 -0.018 0.000 0.211 4 K C -0.684 175.905 176.600 -0.017 0.000 1.174 4 K CA 0.270 56.546 56.287 -0.018 0.000 0.978 4 K CB -0.232 32.269 32.500 0.001 0.000 1.212 4 K HN -0.178 8.013 8.250 -0.033 0.038 0.589 5 R N 2.139 122.619 120.500 -0.033 0.000 4.480 5 R HA 0.131 4.467 4.340 -0.006 0.000 0.131 5 R C -1.048 175.251 176.300 -0.001 0.000 1.015 5 R CA 0.160 56.248 56.100 -0.020 0.000 0.941 5 R CB 0.973 31.253 30.300 -0.034 0.000 1.426 5 R HN 0.193 8.424 8.270 -0.065 0.000 0.435 6 Q N -1.850 117.934 119.800 -0.027 0.000 2.721 6 Q HA 0.105 4.526 4.340 0.135 0.000 0.282 6 Q C -1.765 174.225 176.000 -0.017 0.000 0.932 6 Q CA -0.838 54.992 55.803 0.046 0.000 0.816 6 Q CB 1.722 30.490 28.738 0.050 0.000 1.506 6 Q HN -0.511 7.713 8.270 -0.076 0.000 0.399 7 H N 1.458 120.612 119.070 0.140 0.000 3.008 7 H HA 0.224 4.831 4.556 0.085 0.000 0.268 7 H C -0.526 174.850 175.328 0.080 0.000 1.323 7 H CA -0.543 55.589 56.048 0.140 0.000 1.401 7 H CB -0.147 29.730 29.762 0.191 0.000 1.556 7 H HN 0.353 8.939 8.280 0.510 0.000 0.502 8 S N 5.605 121.333 115.700 0.046 0.000 3.361 8 S HA -0.259 4.163 4.470 -0.079 0.000 0.396 8 S C 0.426 175.017 174.600 -0.015 0.000 1.165 8 S CA 0.979 59.165 58.200 -0.024 0.000 1.192 8 S CB 0.344 63.531 63.200 -0.023 0.000 0.843 8 S HN 0.143 8.455 8.310 0.003 0.000 0.528 9 S N 5.482 121.111 115.700 -0.119 0.000 4.139 9 S HA 0.010 4.511 4.470 0.051 0.000 0.215 9 S C -0.659 173.915 174.600 -0.043 0.000 1.390 9 S CA 0.547 58.707 58.200 -0.067 0.000 0.885 9 S CB -1.238 61.842 63.200 -0.200 0.000 1.560 9 S HN 0.435 8.609 8.310 -0.227 0.000 0.449 10 Q N 3.443 123.227 119.800 -0.026 0.000 2.157 10 Q HA 0.180 4.497 4.340 -0.038 0.000 0.229 10 Q C -1.946 174.023 176.000 -0.051 0.000 0.827 10 Q CA -0.671 55.109 55.803 -0.039 0.000 1.055 10 Q CB 0.794 29.505 28.738 -0.045 0.000 1.157 10 Q HN -0.523 7.693 8.270 -0.010 0.048 0.482 11 D N -1.663 118.717 120.400 -0.034 0.000 3.908 11 D HA -0.357 4.406 4.640 -0.020 -0.135 0.237 11 D C -0.949 175.262 176.300 -0.147 0.000 1.091 11 D CA 1.402 55.370 54.000 -0.054 0.000 1.147 11 D CB -1.143 39.630 40.800 -0.045 0.000 0.857 11 D HN -0.103 8.188 8.370 -0.006 0.075 0.410 12 V N -4.269 115.566 119.914 -0.132 0.000 3.103 12 V HA 0.498 4.374 4.120 -0.407 0.000 0.318 12 V C -1.882 174.094 176.094 -0.197 0.000 1.114 12 V CA -2.868 59.295 62.300 -0.227 0.000 1.020 12 V CB 3.358 35.134 31.823 -0.077 0.000 1.085 12 V HN -0.257 7.901 8.190 -0.053 0.000 0.446 13 H N 0.995 120.090 119.070 0.042 0.000 2.467 13 H HA 0.737 5.514 4.556 0.045 -0.194 0.326 13 H C 0.451 175.816 175.328 0.063 0.000 1.094 13 H CA -1.604 54.472 56.048 0.046 0.000 1.253 13 H CB 1.115 30.898 29.762 0.034 0.000 1.439 13 H HN 0.088 8.243 8.280 -0.209 0.000 0.479 14 V N 1.714 121.741 119.914 0.188 0.000 2.333 14 V HA 0.287 4.495 4.120 0.147 0.000 0.274 14 V C -1.519 174.657 176.094 0.137 0.000 1.028 14 V CA -1.506 60.883 62.300 0.149 0.000 0.851 14 V CB 0.687 32.589 31.823 0.133 0.000 1.000 14 V HN 1.140 9.321 8.190 0.187 0.121 0.456 15 V N 8.080 128.073 119.914 0.132 0.000 2.508 15 V HA 0.199 4.569 4.120 0.087 -0.198 0.281 15 V C -1.731 174.427 176.094 0.107 0.000 1.041 15 V CA -0.818 61.545 62.300 0.106 0.000 1.016 15 V CB 1.076 32.961 31.823 0.104 0.000 0.984 15 V HN 0.449 8.723 8.190 0.140 0.000 0.478 16 L N 10.322 131.596 121.223 0.083 0.000 2.280 16 L HA 0.769 5.426 4.340 0.144 -0.232 0.287 16 L C -1.737 175.147 176.870 0.023 0.000 1.023 16 L CA -1.831 53.066 54.840 0.096 0.000 0.819 16 L CB 1.989 44.103 42.059 0.092 0.000 1.212 16 L HN 1.178 9.321 8.230 0.063 0.125 0.420 17 K N 5.533 125.913 120.400 -0.034 0.000 2.159 17 K HA 0.428 4.780 4.320 -0.230 -0.170 0.266 17 K C -1.353 174.912 176.600 -0.559 0.000 0.975 17 K CA -1.499 54.571 56.287 -0.362 0.000 0.865 17 K CB 2.368 34.448 32.500 -0.700 0.000 1.087 17 K HN 0.773 9.073 8.250 0.083 0.000 0.446 18 L N 3.774 124.713 121.223 -0.474 0.000 2.282 18 L HA 0.661 5.034 4.340 0.055 0.000 0.288 18 L C -1.790 174.914 176.870 -0.276 0.000 1.033 18 L CA -0.610 54.121 54.840 -0.182 0.000 0.807 18 L CB 1.757 43.828 42.059 0.020 0.000 1.209 18 L HN 0.523 8.432 8.230 -0.354 0.109 0.423 19 W N 5.084 126.541 121.300 0.261 0.000 3.207 19 W HA 0.282 5.241 4.660 0.206 -0.175 0.340 19 W C -0.505 176.140 176.519 0.211 0.000 1.336 19 W CA -1.761 55.696 57.345 0.187 0.000 1.097 19 W CB 2.495 32.007 29.460 0.088 0.000 1.671 19 W HN 0.707 9.070 8.180 0.304 0.000 0.636 20 K N -1.069 119.588 120.400 0.428 0.000 2.305 20 K HA -0.089 4.409 4.320 0.296 0.000 0.199 20 K C 0.731 177.479 176.600 0.247 0.000 1.047 20 K CA 1.927 58.388 56.287 0.289 0.000 0.976 20 K CB -0.012 32.611 32.500 0.204 0.000 0.765 20 K HN 0.197 8.702 8.250 0.464 0.024 0.474 21 S N -1.250 114.554 115.700 0.173 0.000 2.460 21 S HA 0.041 4.567 4.470 0.094 0.000 0.226 21 S C -0.301 174.214 174.600 -0.142 0.000 1.057 21 S CA 0.903 59.128 58.200 0.042 0.000 0.948 21 S CB 2.012 65.177 63.200 -0.058 0.000 0.822 21 S HN 0.087 8.495 8.310 0.209 0.027 0.512 22 G N -2.500 106.118 108.800 -0.304 0.000 2.791 22 G HA2 0.613 3.187 3.960 -2.376 0.000 0.158 22 G HA3 0.613 4.360 3.960 -0.700 -0.207 0.158 22 G C -3.332 171.339 174.900 -0.383 0.000 1.193 22 G CA 0.476 45.001 45.100 -0.957 0.000 1.032 22 G HN -0.501 7.791 8.290 0.002 0.000 0.557 23 F N -5.082 114.722 119.950 -0.245 0.000 2.601 23 F HA 1.163 6.004 4.527 0.184 -0.203 0.309 23 F C -2.451 173.443 175.800 0.155 0.000 1.089 23 F CA -3.090 54.963 58.000 0.087 0.000 0.940 23 F CB 3.975 43.007 39.000 0.054 0.000 1.273 23 F HN 0.581 8.283 8.300 -0.811 0.111 0.450 24 S N -0.740 115.215 115.700 0.425 0.000 2.548 24 S HA 0.570 5.125 4.470 -0.108 -0.150 0.286 24 S C -1.366 173.379 174.600 0.242 0.000 1.098 24 S CA -1.765 56.594 58.200 0.266 0.000 0.930 24 S CB 3.186 66.784 63.200 0.665 0.000 1.070 24 S HN 0.312 8.912 8.310 0.483 0.000 0.480 25 L N -0.030 121.259 121.223 0.110 0.000 2.334 25 L HA 0.899 5.590 4.340 0.148 -0.262 0.270 25 L C 1.551 178.499 176.870 0.129 0.000 1.018 25 L CA -1.644 53.265 54.840 0.115 0.000 0.811 25 L CB 1.989 44.082 42.059 0.056 0.000 1.271 25 L HN 0.143 8.374 8.230 0.001 0.000 0.443 26 D N -0.045 120.433 120.400 0.130 0.000 2.351 26 D HA -0.283 4.434 4.640 0.128 0.000 0.216 26 D C 0.129 176.494 176.300 0.109 0.000 0.968 26 D CA 2.534 56.609 54.000 0.125 0.000 0.899 26 D CB 0.171 41.050 40.800 0.131 0.000 0.907 26 D HN 0.133 8.581 8.370 0.130 0.000 0.514 27 N N -4.029 114.732 118.700 0.102 0.000 2.409 27 N HA -0.033 4.765 4.740 0.098 0.000 0.174 27 N C -0.196 175.356 175.510 0.070 0.000 1.037 27 N CA 0.342 53.448 53.050 0.094 0.000 0.898 27 N CB 0.662 39.214 38.487 0.108 0.000 1.010 27 N HN 0.044 8.408 8.380 0.101 0.077 0.445 28 G N 0.088 108.918 108.800 0.051 0.000 3.166 28 G HA2 0.191 4.165 3.960 0.023 0.000 0.267 28 G HA3 0.191 4.121 3.960 -0.050 0.000 0.267 28 G C -2.744 172.180 174.900 0.040 0.000 1.256 28 G CA -0.670 44.435 45.100 0.009 0.000 0.859 28 G HN -0.448 7.749 8.290 0.061 0.130 0.590 29 E N -2.051 118.097 120.200 -0.087 0.000 2.469 29 E HA 0.160 4.684 4.350 0.290 0.000 0.246 29 E C -0.571 175.627 176.600 -0.670 0.000 0.969 29 E CA -1.584 54.682 56.400 -0.224 0.000 0.881 29 E CB 2.457 31.981 29.700 -0.293 0.000 1.320 29 E HN -0.182 8.087 8.360 -0.152 0.000 0.421 30 L N 0.242 120.524 121.223 -1.568 0.000 2.360 30 L HA -0.155 3.832 4.340 -0.707 -0.072 0.276 30 L C -0.608 175.760 176.870 -0.836 0.000 1.121 30 L CA 0.427 54.541 54.840 -1.211 0.000 0.845 30 L CB 0.479 41.478 42.059 -1.766 0.000 1.143 30 L HN 0.168 6.800 8.230 -2.662 0.000 0.452 31 R N 6.524 126.526 120.500 -0.830 0.000 2.393 31 R HA 0.319 4.335 4.340 -0.540 0.000 0.315 31 R C -1.120 174.766 176.300 -0.690 0.000 0.952 31 R CA -1.580 54.068 56.100 -0.753 0.000 0.842 31 R CB 2.646 32.417 30.300 -0.883 0.000 1.163 31 R HN 0.989 8.575 8.270 -0.935 0.122 0.450 32 S N 4.580 120.043 115.700 -0.395 0.000 2.579 32 S HA 0.057 4.419 4.470 -0.391 -0.126 0.275 32 S C 0.786 175.331 174.600 -0.093 0.000 1.345 32 S CA 1.091 59.127 58.200 -0.273 0.000 1.031 32 S CB 0.502 63.618 63.200 -0.139 0.000 0.892 32 S HN 0.596 8.711 8.310 -0.325 0.000 0.529 33 Y N 5.337 125.737 120.300 0.167 0.000 2.922 33 Y HA -0.075 4.672 4.550 0.329 0.000 0.379 33 Y C -0.330 175.651 175.900 0.135 0.000 1.057 33 Y CA 1.253 59.482 58.100 0.215 0.000 1.687 33 Y CB -2.894 35.675 38.460 0.183 0.000 1.707 33 Y HN 0.838 8.971 8.280 -0.080 0.098 0.462 34 Q N -2.145 117.780 119.800 0.208 0.000 2.485 34 Q HA 0.110 4.538 4.340 0.147 0.000 0.228 34 Q C -0.238 175.827 176.000 0.108 0.000 0.763 34 Q CA -0.263 55.623 55.803 0.138 0.000 0.959 34 Q CB 2.183 30.976 28.738 0.092 0.000 1.314 34 Q HN -0.067 8.189 8.270 0.162 0.110 0.508 35 D N 2.830 123.283 120.400 0.088 0.000 2.488 35 D HA 0.041 4.711 4.640 0.049 0.000 0.238 35 D C -0.660 175.699 176.300 0.099 0.000 1.138 35 D CA -0.841 53.199 54.000 0.067 0.000 0.873 35 D CB 1.837 42.656 40.800 0.032 0.000 1.183 35 D HN -0.820 7.595 8.370 0.075 0.000 0.458 36 P HA -0.007 4.460 4.420 0.078 0.000 0.230 36 P C -0.163 177.183 177.300 0.077 0.000 1.158 36 P CA 0.969 64.112 63.100 0.071 0.000 0.769 36 P CB 0.397 32.124 31.700 0.044 0.000 0.807 37 S N -1.959 113.794 115.700 0.088 0.000 2.458 37 S HA -0.029 4.475 4.470 0.058 0.000 0.223 37 S C 0.905 175.628 174.600 0.205 0.000 1.019 37 S CA 2.695 60.954 58.200 0.099 0.000 0.937 37 S CB 0.266 63.517 63.200 0.085 0.000 0.788 37 S HN 0.418 9.152 8.310 0.080 -0.376 0.511 38 N N 1.203 120.067 118.700 0.274 0.000 2.457 38 N HA -0.081 5.180 4.740 0.869 0.000 0.180 38 N C 1.132 176.961 175.510 0.532 0.000 1.050 38 N CA 1.542 54.914 53.050 0.537 0.000 0.906 38 N CB -0.473 38.230 38.487 0.359 0.000 0.968 38 N HN -0.746 7.785 8.380 0.188 -0.037 0.445 39 A N -0.099 122.887 122.820 0.276 0.000 1.948 39 A HA -0.382 4.058 4.320 0.201 0.000 0.220 39 A C 1.531 179.182 177.584 0.112 0.000 1.177 39 A CA 3.413 55.557 52.037 0.178 0.000 0.636 39 A CB -0.902 18.160 19.000 0.103 0.000 0.815 39 A HN -0.321 7.800 8.150 0.216 0.158 0.449 40 Q N -1.823 117.993 119.800 0.027 0.000 1.975 40 Q HA -0.368 3.928 4.340 -0.072 0.000 0.205 40 Q C 2.110 178.059 176.000 -0.086 0.000 0.990 40 Q CA 2.895 58.629 55.803 -0.115 0.000 0.845 40 Q CB -0.891 27.661 28.738 -0.310 0.000 0.913 40 Q HN -0.480 7.799 8.270 0.031 0.010 0.420 41 F N -0.225 119.795 119.950 0.117 0.000 2.043 41 F HA -0.442 4.131 4.527 0.076 0.000 0.297 41 F C 2.414 178.177 175.800 -0.062 0.000 1.118 41 F CA 3.681 61.739 58.000 0.097 0.000 1.202 41 F CB -0.937 38.262 39.000 0.332 0.000 0.965 41 F HN -0.475 7.578 8.300 -0.412 0.000 0.482 42 L N -2.541 118.748 121.223 0.110 0.000 2.043 42 L HA -0.539 3.633 4.340 -0.281 0.000 0.212 42 L C 2.648 179.501 176.870 -0.030 0.000 1.075 42 L CA 3.085 57.877 54.840 -0.081 0.000 0.752 42 L CB -0.559 41.517 42.059 0.028 0.000 0.891 42 L HN 0.034 8.461 8.230 0.328 0.000 0.432 43 E N -0.788 119.418 120.200 0.011 0.000 2.046 43 E HA -0.259 4.085 4.350 -0.009 0.000 0.190 43 E C 2.469 179.062 176.600 -0.012 0.000 0.982 43 E CA 2.833 59.231 56.400 -0.004 0.000 0.800 43 E CB -0.296 29.404 29.700 -0.001 0.000 0.756 43 E HN 0.325 8.512 8.360 0.041 0.197 0.449 44 S N 1.132 116.827 115.700 -0.009 0.000 2.355 44 S HA -0.202 4.260 4.470 -0.012 0.000 0.222 44 S C 2.153 176.754 174.600 0.003 0.000 1.031 44 S CA 4.369 62.565 58.200 -0.007 0.000 0.993 44 S CB 0.042 63.234 63.200 -0.013 0.000 0.859 44 S HN 0.323 8.519 8.310 -0.006 0.110 0.453 45 I N 1.509 122.085 120.570 0.009 0.000 2.546 45 I HA -0.286 3.893 4.170 0.016 0.000 0.255 45 I C 1.975 178.075 176.117 -0.028 0.000 1.163 45 I CA 2.993 64.292 61.300 -0.001 0.000 1.457 45 I CB -0.301 37.691 38.000 -0.013 0.000 1.092 45 I HN 0.495 8.604 8.210 0.019 0.112 0.434 46 R N -0.563 119.913 120.500 -0.039 0.000 2.080 46 R HA -0.407 3.901 4.340 -0.053 0.000 0.236 46 R C 1.957 178.241 176.300 -0.027 0.000 1.137 46 R CA 3.024 59.099 56.100 -0.041 0.000 0.943 46 R CB -0.008 30.268 30.300 -0.039 0.000 0.846 46 R HN -0.379 7.677 8.270 -0.039 0.191 0.431 47 R N -4.160 116.329 120.500 -0.019 0.000 2.070 47 R HA -0.117 4.215 4.340 -0.014 0.000 0.232 47 R C 1.662 177.957 176.300 -0.009 0.000 1.138 47 R CA 0.811 56.903 56.100 -0.013 0.000 0.936 47 R CB 0.476 30.770 30.300 -0.010 0.000 0.839 47 R HN -0.363 7.896 8.270 -0.018 0.000 0.429 48 G N -3.397 105.401 108.800 -0.004 0.000 2.559 48 G HA2 -0.203 3.760 3.960 0.005 0.000 0.202 48 G HA3 -0.203 3.758 3.960 0.001 0.000 0.202 48 G C -0.839 174.066 174.900 0.010 0.000 0.992 48 G CA -0.484 44.618 45.100 0.003 0.000 0.764 48 G HN 0.322 8.497 8.290 -0.004 0.114 0.525 49 E N -0.611 119.593 120.200 0.006 0.000 2.392 49 E HA 0.052 4.407 4.350 0.007 0.000 0.256 49 E C -1.418 175.194 176.600 0.020 0.000 1.145 49 E CA -0.618 55.786 56.400 0.007 0.000 0.929 49 E CB 1.440 31.138 29.700 -0.003 0.000 0.998 49 E HN -0.468 7.893 8.360 0.001 0.000 0.442 50 V N 1.228 121.154 119.914 0.019 0.000 2.347 50 V HA 0.154 4.309 4.120 0.058 0.000 0.280 50 V C -2.316 173.797 176.094 0.032 0.000 1.021 50 V CA -3.967 58.356 62.300 0.037 0.000 0.847 50 V CB 1.504 33.347 31.823 0.033 0.000 0.990 50 V HN 0.044 8.239 8.190 0.009 0.000 0.444 51 P HA 0.039 4.421 4.420 -0.063 0.000 0.268 51 P C 0.210 177.548 177.300 0.064 0.000 1.205 51 P CA -0.357 62.770 63.100 0.046 0.000 0.771 51 P CB 0.636 32.481 31.700 0.243 0.000 0.858 52 A N 4.881 127.703 122.820 0.003 0.000 1.978 52 A HA -0.380 3.939 4.320 -0.001 0.000 0.220 52 A C 1.774 179.396 177.584 0.063 0.000 1.170 52 A CA 2.886 54.929 52.037 0.011 0.000 0.636 52 A CB -0.462 18.524 19.000 -0.023 0.000 0.810 52 A HN 0.610 8.716 8.150 -0.073 0.000 0.448 53 E N -1.663 118.633 120.200 0.160 0.000 2.209 53 E HA -0.273 4.159 4.350 0.136 0.000 0.196 53 E C 1.210 177.897 176.600 0.145 0.000 0.993 53 E CA 2.467 58.982 56.400 0.193 0.000 0.819 53 E CB -0.559 29.344 29.700 0.339 0.000 0.745 53 E HN 0.528 8.987 8.360 0.204 0.023 0.477 54 L N -3.839 117.471 121.223 0.146 0.000 2.127 54 L HA -0.064 4.351 4.340 0.125 0.000 0.203 54 L C 2.010 178.919 176.870 0.064 0.000 1.080 54 L CA 2.401 57.311 54.840 0.116 0.000 0.768 54 L CB 0.234 42.368 42.059 0.126 0.000 0.924 54 L HN -0.427 7.760 8.230 0.168 0.144 0.444 55 R N -2.156 118.362 120.500 0.030 0.000 2.189 55 R HA -0.197 4.136 4.340 -0.013 0.000 0.218 55 R C 1.494 177.734 176.300 -0.101 0.000 1.074 55 R CA 1.753 57.838 56.100 -0.025 0.000 0.991 55 R CB -0.345 29.934 30.300 -0.035 0.000 0.883 55 R HN -0.738 7.559 8.270 0.045 0.000 0.457 56 R N -3.094 117.357 120.500 -0.082 0.000 2.320 56 R HA -0.021 4.121 4.340 -0.330 0.000 0.211 56 R C -0.067 176.150 176.300 -0.138 0.000 0.931 56 R CA -0.336 55.658 56.100 -0.175 0.000 1.071 56 R CB -0.866 29.396 30.300 -0.063 0.000 1.025 56 R HN 0.068 8.124 8.270 -0.016 0.204 0.495 57 L N -1.265 119.959 121.223 0.003 0.000 2.541 57 L HA 0.230 4.756 4.340 0.309 0.000 0.187 57 L C -0.872 176.166 176.870 0.280 0.000 1.098 57 L CA 0.347 55.301 54.840 0.190 0.000 0.846 57 L CB 1.368 43.517 42.059 0.150 0.000 1.151 57 L HN -0.213 7.793 8.230 -0.003 0.223 0.492 58 A N -3.301 119.607 122.820 0.147 0.000 2.264 58 A HA 0.109 4.556 4.320 0.212 0.000 0.304 58 A C -1.580 176.088 177.584 0.140 0.000 1.100 58 A CA -1.454 50.679 52.037 0.159 0.000 0.839 58 A CB 1.376 20.438 19.000 0.103 0.000 1.121 58 A HN -0.289 7.920 8.150 0.099 0.000 0.496 59 H N -0.104 119.010 119.070 0.074 0.000 2.895 59 H HA -0.235 4.332 4.556 0.018 0.000 0.371 59 H C 2.166 177.498 175.328 0.007 0.000 1.219 59 H CA 1.083 57.154 56.048 0.038 0.000 1.431 59 H CB 1.151 30.944 29.762 0.051 0.000 1.414 59 H HN 0.394 8.856 8.280 0.303 0.000 0.617 60 G N 3.090 111.807 108.800 -0.138 0.000 3.318 60 G HA2 -0.133 3.791 3.960 -0.060 0.000 0.230 60 G HA3 -0.133 3.750 3.960 -0.128 0.000 0.230 60 G C -0.533 174.370 174.900 0.005 0.000 1.317 60 G CA -0.020 45.033 45.100 -0.079 0.000 1.197 60 G HN 0.457 8.469 8.290 -0.463 0.000 0.514 61 G N -0.245 108.591 108.800 0.060 0.000 3.227 61 G HA2 0.246 4.232 3.960 0.044 0.000 0.171 61 G HA3 0.246 4.250 3.960 0.074 0.000 0.171 61 G C -1.653 173.273 174.900 0.042 0.000 1.463 61 G CA -0.964 44.171 45.100 0.057 0.000 1.016 61 G HN -0.164 8.039 8.290 0.094 0.144 0.594 62 Q N 2.306 122.129 119.800 0.037 0.000 2.465 62 Q HA -0.147 4.215 4.340 0.036 0.000 0.237 62 Q C -1.446 174.575 176.000 0.035 0.000 1.288 62 Q CA 0.102 55.924 55.803 0.032 0.000 0.888 62 Q CB -0.862 27.887 28.738 0.019 0.000 1.570 62 Q HN -0.052 8.389 8.270 0.036 -0.150 0.532 63 V N 6.917 126.860 119.914 0.047 0.000 2.320 63 V HA 0.098 4.385 4.120 0.059 -0.132 0.265 63 V C -0.930 175.212 176.094 0.080 0.000 1.048 63 V CA -0.490 61.847 62.300 0.061 0.000 0.865 63 V CB -0.461 31.397 31.823 0.058 0.000 1.043 63 V HN -0.102 8.076 8.190 0.043 0.037 0.474 64 N N 7.753 126.521 118.700 0.114 0.000 2.399 64 N HA 0.193 4.995 4.740 0.103 0.000 0.295 64 N C -1.488 174.111 175.510 0.149 0.000 1.048 64 N CA -1.338 51.799 53.050 0.144 0.000 0.886 64 N CB 3.311 41.935 38.487 0.228 0.000 1.185 64 N HN 0.079 8.526 8.380 0.111 0.000 0.487 65 L N 5.351 126.635 121.223 0.101 0.000 2.265 65 L HA 0.663 5.329 4.340 0.110 -0.260 0.289 65 L C -1.308 175.592 176.870 0.049 0.000 1.033 65 L CA -0.810 54.082 54.840 0.087 0.000 0.814 65 L CB 2.014 44.121 42.059 0.080 0.000 1.203 65 L HN 0.390 8.670 8.230 0.082 0.000 0.423 66 D N 8.274 128.698 120.400 0.040 0.000 2.233 66 D HA 0.294 4.914 4.640 -0.033 0.000 0.240 66 D C -1.407 174.894 176.300 0.002 0.000 1.074 66 D CA -0.181 53.811 54.000 -0.014 0.000 0.838 66 D CB 2.449 43.206 40.800 -0.073 0.000 1.124 66 D HN 0.069 8.379 8.370 0.074 0.105 0.475 67 M N 3.032 122.624 119.600 -0.013 0.000 2.264 67 M HA 0.660 5.397 4.480 0.000 -0.257 0.352 67 M C -0.089 176.197 176.300 -0.023 0.000 1.173 67 M CA 0.130 55.422 55.300 -0.013 0.000 1.075 67 M CB 2.397 34.986 32.600 -0.019 0.000 1.621 67 M HN 0.475 8.749 8.290 -0.026 0.000 0.457 68 E N 2.441 122.626 120.200 -0.025 0.000 2.299 68 E HA 0.433 4.758 4.350 -0.042 0.000 0.265 68 E C -1.834 174.731 176.600 -0.059 0.000 0.911 68 E CA -1.595 54.790 56.400 -0.025 0.000 0.789 68 E CB 4.028 33.766 29.700 0.064 0.000 1.246 68 E HN 0.948 9.181 8.360 -0.030 0.109 0.427 69 D N 0.469 120.806 120.400 -0.105 0.000 2.278 69 D HA 0.186 4.771 4.640 -0.092 0.000 0.245 69 D C -1.299 174.871 176.300 -0.217 0.000 1.052 69 D CA -0.592 53.340 54.000 -0.113 0.000 0.834 69 D CB 2.169 42.919 40.800 -0.082 0.000 1.194 69 D HN 0.266 8.551 8.370 -0.142 0.000 0.481 70 H N 2.654 121.630 119.070 -0.157 0.000 2.627 70 H HA 0.125 4.692 4.556 0.018 0.000 0.211 70 H C 0.615 176.016 175.328 0.122 0.000 0.873 70 H CA 1.533 57.567 56.048 -0.023 0.000 0.969 70 H CB 3.730 33.456 29.762 -0.060 0.000 1.328 70 H HN 0.497 8.759 8.280 -0.031 0.000 0.423 71 R N -2.552 118.121 120.500 0.289 0.000 3.596 71 R HA -0.520 4.093 4.340 0.357 -0.059 0.259 71 R C 0.761 177.264 176.300 0.337 0.000 0.674 71 R CA 3.419 59.701 56.100 0.304 0.000 1.213 71 R CB -1.668 28.741 30.300 0.181 0.000 0.823 71 R HN 0.495 8.764 8.270 0.183 0.111 0.604 72 D N -1.077 119.462 120.400 0.232 0.000 2.358 72 D HA -0.100 4.648 4.640 0.180 0.000 0.241 72 D C 0.483 176.905 176.300 0.203 0.000 1.094 72 D CA 1.093 55.205 54.000 0.186 0.000 0.907 72 D CB -1.257 39.618 40.800 0.125 0.000 0.893 72 D HN 0.007 8.490 8.370 0.188 0.000 0.528 73 E N -2.121 118.265 120.200 0.309 0.000 2.502 73 E HA -0.097 4.383 4.350 0.217 0.000 0.194 73 E C -0.274 176.469 176.600 0.238 0.000 1.062 73 E CA -0.309 56.281 56.400 0.316 0.000 0.867 73 E CB -0.493 29.507 29.700 0.500 0.000 0.888 73 E HN -0.677 7.693 8.360 0.384 0.221 0.510 74 D N -2.098 118.432 120.400 0.215 0.000 4.438 74 D HA -0.415 4.268 4.640 0.072 0.000 0.158 74 D C -1.083 175.071 176.300 -0.243 0.000 0.686 74 D CA 3.234 57.260 54.000 0.042 0.000 1.183 74 D CB -0.722 40.068 40.800 -0.018 0.000 0.623 74 D HN -0.340 8.081 8.370 0.262 0.106 0.521 75 F N 0.815 120.359 119.950 -0.678 0.000 2.607 75 F HA 0.196 2.952 4.527 -2.953 0.000 0.322 75 F C -2.069 173.270 175.800 -0.768 0.000 1.176 75 F CA -0.700 56.480 58.000 -1.366 0.000 0.977 75 F CB 2.006 40.394 39.000 -1.020 0.000 1.242 75 F HN -0.360 7.814 8.300 -0.210 0.000 0.465 76 V N 2.932 122.122 119.914 -1.207 0.000 2.568 76 V HA 0.395 3.978 4.120 -0.895 0.000 0.276 76 V C -2.697 173.146 176.094 -0.419 0.000 1.002 76 V CA -1.477 60.409 62.300 -0.690 0.000 0.879 76 V CB 2.752 34.454 31.823 -0.201 0.000 1.040 76 V HN -0.433 6.779 8.190 -1.630 0.000 0.457 77 K N 5.128 125.117 120.400 -0.685 0.000 2.755 77 K HA 0.417 4.681 4.320 -0.094 0.000 0.214 77 K C -1.199 175.278 176.600 -0.205 0.000 1.572 77 K CA 0.685 56.839 56.287 -0.222 0.000 1.020 77 K CB -0.035 32.541 32.500 0.128 0.000 1.905 77 K HN -0.135 7.418 8.250 -1.163 0.000 0.467 78 P HA 0.018 4.384 4.420 -0.089 0.000 0.220 78 P C 0.390 177.581 177.300 -0.181 0.000 1.152 78 P CA 0.942 63.965 63.100 -0.128 0.000 0.812 78 P CB -0.364 31.315 31.700 -0.035 0.000 0.792 79 K N -3.095 117.148 120.400 -0.261 0.000 2.097 79 K HA -0.284 3.933 4.320 -0.172 0.000 0.214 79 K C 0.747 177.245 176.600 -0.170 0.000 1.052 79 K CA 1.371 57.528 56.287 -0.217 0.000 0.932 79 K CB -0.282 32.055 32.500 -0.271 0.000 0.716 79 K HN 0.174 8.164 8.250 -0.388 0.028 0.455 80 G N -4.986 103.695 108.800 -0.199 0.000 2.321 80 G HA2 0.040 3.851 3.960 -0.249 0.000 0.298 80 G HA3 0.040 3.912 3.960 -0.146 0.000 0.298 80 G C -2.143 172.594 174.900 -0.273 0.000 1.385 80 G CA -0.583 44.391 45.100 -0.211 0.000 0.856 80 G HN -0.854 7.296 8.290 -0.224 0.005 0.584 81 A N -0.729 121.880 122.820 -0.350 0.000 6.366 81 A HA -0.318 3.781 4.320 -0.367 0.000 0.248 81 A C -1.973 175.209 177.584 -0.671 0.000 2.181 81 A CA 0.934 52.717 52.037 -0.423 0.000 0.702 81 A CB -0.019 18.775 19.000 -0.344 0.000 1.003 81 A HN 0.237 8.198 8.150 -0.315 0.000 0.367 82 F N 0.123 119.931 119.950 -0.238 0.000 2.540 82 F HA 0.128 4.594 4.527 -0.101 0.000 0.317 82 F C 0.925 176.621 175.800 -0.173 0.000 1.104 82 F CA -0.953 56.953 58.000 -0.157 0.000 0.913 82 F CB 2.486 41.418 39.000 -0.113 0.000 1.170 82 F HN 0.048 8.195 8.300 -0.256 0.000 0.450 83 K N -0.025 120.437 120.400 0.104 0.000 3.548 83 K HA -0.509 4.004 4.320 0.114 -0.125 0.310 83 K C -0.526 176.138 176.600 0.106 0.000 1.282 83 K CA 1.451 57.795 56.287 0.095 0.000 1.008 83 K CB -1.174 31.379 32.500 0.088 0.000 1.265 83 K HN 0.887 9.232 8.250 0.158 0.000 0.430 84 A N -3.923 118.889 122.820 -0.014 0.000 2.869 84 A HA -0.348 3.974 4.320 0.003 0.000 0.280 84 A C -0.897 176.887 177.584 0.334 0.000 1.458 84 A CA 0.607 52.694 52.037 0.083 0.000 0.776 84 A CB -1.602 17.428 19.000 0.051 0.000 1.028 84 A HN 0.265 8.207 8.150 -0.108 0.142 0.547 85 F N -6.214 113.831 119.950 0.158 0.000 2.535 85 F HA -0.442 4.143 4.527 0.098 0.000 0.386 85 F C -0.357 175.511 175.800 0.112 0.000 1.115 85 F CA 0.243 58.316 58.000 0.121 0.000 1.261 85 F CB -2.207 36.847 39.000 0.090 0.000 1.785 85 F HN -0.639 7.481 8.300 -0.255 0.027 0.793 86 T N -2.072 112.590 114.554 0.180 0.000 3.163 86 T HA 0.102 4.626 4.350 -0.015 -0.183 0.252 86 T C 0.703 175.431 174.700 0.046 0.000 1.056 86 T CA 0.511 62.640 62.100 0.047 0.000 0.947 86 T CB -0.143 68.719 68.868 -0.011 0.000 1.016 86 T HN 0.021 8.341 8.240 0.133 0.000 0.554 87 G N 1.399 110.262 108.800 0.105 0.000 2.457 87 G HA2 -0.045 3.944 3.960 0.047 0.000 0.316 87 G HA3 -0.045 3.977 3.960 0.102 0.000 0.316 87 G C -0.842 174.101 174.900 0.072 0.000 1.030 87 G CA -0.499 44.650 45.100 0.082 0.000 1.073 87 G HN -0.466 7.837 8.290 0.177 0.094 0.430 88 E N 4.203 124.425 120.200 0.036 0.000 2.560 88 E HA -0.393 3.964 4.350 0.011 0.000 0.158 88 E C -0.593 176.022 176.600 0.025 0.000 1.709 88 E CA 0.424 56.838 56.400 0.024 0.000 0.653 88 E CB -1.093 28.622 29.700 0.026 0.000 1.090 88 E HN 0.016 8.390 8.360 0.023 0.000 0.355 89 G N 0.908 109.715 108.800 0.012 0.000 2.342 89 G HA2 -0.314 3.648 3.960 0.003 0.000 0.220 89 G HA3 -0.314 3.658 3.960 0.019 0.000 0.220 89 G C -2.867 172.039 174.900 0.011 0.000 1.243 89 G CA -0.519 44.589 45.100 0.012 0.000 1.083 89 G HN -0.325 7.965 8.290 0.000 0.000 0.500 90 Q N 1.161 120.980 119.800 0.032 0.000 2.406 90 Q HA 0.272 4.776 4.340 0.042 -0.138 0.244 90 Q C -0.257 175.817 176.000 0.122 0.000 0.884 90 Q CA -0.568 55.268 55.803 0.056 0.000 0.813 90 Q CB 1.301 30.051 28.738 0.020 0.000 1.368 90 Q HN -0.104 8.185 8.270 0.030 0.000 0.439 91 K N 5.779 126.309 120.400 0.215 0.000 4.378 91 K HA -0.487 4.205 4.320 0.369 -0.151 0.416 91 K C -0.786 175.776 176.600 -0.065 0.000 0.469 91 K CA 2.473 58.875 56.287 0.191 0.000 1.807 91 K CB -0.362 32.244 32.500 0.175 0.000 0.965 91 K HN 1.103 9.415 8.250 0.282 0.108 0.530 92 L N -1.729 119.465 121.223 -0.049 0.000 3.713 92 L HA -0.395 3.908 4.340 -0.062 0.000 0.499 92 L C 0.224 176.989 176.870 -0.175 0.000 1.281 92 L CA 0.508 55.277 54.840 -0.118 0.000 0.796 92 L CB -1.852 40.113 42.059 -0.157 0.000 1.535 92 L HN 0.384 8.502 8.230 0.016 0.121 0.851 93 G N -2.603 106.134 108.800 -0.104 0.000 2.363 93 G HA2 -0.427 3.498 3.960 -0.058 0.000 0.238 93 G HA3 -0.427 3.469 3.960 -0.107 0.000 0.238 93 G C -0.073 174.763 174.900 -0.107 0.000 1.062 93 G CA 0.124 45.166 45.100 -0.096 0.000 0.629 93 G HN 0.635 8.890 8.290 -0.059 0.000 0.514 94 S N -0.008 115.583 115.700 -0.181 0.000 3.550 94 S HA -0.393 3.926 4.470 -0.252 0.000 0.372 94 S C 0.677 175.216 174.600 -0.102 0.000 0.966 94 S CA 0.770 58.882 58.200 -0.147 0.000 1.229 94 S CB -2.338 60.840 63.200 -0.037 0.000 0.917 94 S HN -0.305 7.730 8.310 -0.267 0.114 0.496 95 T N -1.667 112.809 114.554 -0.130 0.000 4.099 95 T HA -0.014 4.302 4.350 -0.057 0.000 0.223 95 T C -0.712 173.960 174.700 -0.047 0.000 0.968 95 T CA 0.002 62.056 62.100 -0.076 0.000 0.966 95 T CB -1.458 67.364 68.868 -0.077 0.000 1.328 95 T HN 0.191 8.311 8.240 -0.200 0.000 0.783 96 A N 3.182 125.987 122.820 -0.025 0.000 2.508 96 A HA 0.440 4.853 4.320 0.007 -0.088 0.336 96 A C -1.266 176.316 177.584 -0.004 0.000 1.360 96 A CA -3.332 48.708 52.037 0.004 0.000 0.841 96 A CB 1.059 20.085 19.000 0.044 0.000 1.136 96 A HN -0.277 7.765 8.150 -0.030 0.090 0.489 97 P HA -0.035 4.377 4.420 -0.013 0.000 0.234 97 P C -1.269 176.025 177.300 -0.009 0.000 1.167 97 P CA 0.625 63.719 63.100 -0.010 0.000 0.763 97 P CB 0.477 32.172 31.700 -0.009 0.000 0.835 98 Q N -1.627 118.170 119.800 -0.004 0.000 2.496 98 Q HA 0.142 4.476 4.340 -0.011 0.000 0.286 98 Q C -0.928 175.067 176.000 -0.008 0.000 1.103 98 Q CA -1.111 54.688 55.803 -0.006 0.000 0.813 98 Q CB 2.237 30.974 28.738 -0.002 0.000 1.444 98 Q HN -0.540 7.657 8.270 0.001 0.074 0.443 99 V N -1.493 118.410 119.914 -0.017 0.000 2.795 99 V HA 0.063 4.163 4.120 -0.033 0.000 0.243 99 V C 0.509 176.584 176.094 -0.031 0.000 1.069 99 V CA 0.890 63.172 62.300 -0.031 0.000 1.089 99 V CB 0.357 32.155 31.823 -0.041 0.000 0.756 99 V HN 0.192 8.372 8.190 -0.016 0.000 0.471 100 L N -1.367 119.845 121.223 -0.018 0.000 2.332 100 L HA 0.218 4.546 4.340 -0.020 0.000 0.269 100 L C 0.081 176.954 176.870 0.006 0.000 1.016 100 L CA -0.520 54.313 54.840 -0.011 0.000 0.809 100 L CB 1.242 43.296 42.059 -0.008 0.000 1.280 100 L HN -0.491 7.731 8.230 -0.014 0.000 0.447 101 S N -2.451 113.258 115.700 0.016 0.000 3.261 101 S HA -0.262 4.227 4.470 0.032 0.000 0.287 101 S C -0.868 173.755 174.600 0.038 0.000 1.281 101 S CA 0.896 59.112 58.200 0.026 0.000 1.053 101 S CB -0.544 62.668 63.200 0.020 0.000 1.251 101 S HN 0.400 8.719 8.310 0.015 0.000 0.659 102 T N 0.000 114.580 114.554 0.044 0.000 3.816 102 T HA 0.000 4.401 4.350 0.084 0.000 0.228 102 T CA 0.000 62.145 62.100 0.076 0.000 1.349 102 T CB 0.000 68.909 68.868 0.068 0.000 0.612 102 T HN 0.000 8.193 8.240 0.030 0.065 0.658