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 1put_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRQLDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LECVTAELKP NSRLCCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 S HA 0.000 4.502 4.470 0.053 0.000 0.327 1 S C 0.000 174.612 174.600 0.020 0.000 1.055 1 S CA 0.000 58.222 58.200 0.036 0.000 1.107 1 S CB 0.000 63.222 63.200 0.037 0.000 0.593 2 K N -0.687 119.715 120.400 0.002 0.000 2.556 2 K HA 0.210 4.527 4.320 -0.005 0.000 0.274 2 K C -2.668 173.881 176.600 -0.085 0.000 0.966 2 K CA -0.439 55.834 56.287 -0.025 0.000 0.865 2 K CB 4.095 36.582 32.500 -0.022 0.000 1.444 2 K HN 0.183 8.484 8.250 0.006 -0.047 0.433 3 V N 1.512 121.384 119.914 -0.070 0.000 2.711 3 V HA 0.265 4.226 4.120 -0.264 0.000 0.304 3 V C -2.712 173.347 176.094 -0.059 0.000 1.097 3 V CA -1.246 60.972 62.300 -0.137 0.000 0.906 3 V CB 3.952 35.724 31.823 -0.086 0.000 1.015 3 V HN 0.311 8.489 8.190 -0.020 0.000 0.427 4 V N 7.308 127.133 119.914 -0.149 0.000 2.531 4 V HA 0.337 4.683 4.120 0.164 -0.128 0.301 4 V C -1.481 174.597 176.094 -0.027 0.000 1.034 4 V CA -1.577 60.728 62.300 0.009 0.000 0.865 4 V CB 2.862 34.667 31.823 -0.030 0.000 0.995 4 V HN 0.254 8.273 8.190 -0.285 0.000 0.424 5 Y N 6.102 126.376 120.300 -0.045 0.000 2.376 5 Y HA 0.189 4.833 4.550 -0.039 -0.118 0.325 5 Y C -0.408 175.480 175.900 -0.020 0.000 1.199 5 Y CA -0.867 57.214 58.100 -0.033 0.000 1.206 5 Y CB 1.520 39.966 38.460 -0.024 0.000 1.229 5 Y HN 0.267 8.895 8.280 0.580 0.000 0.480 6 V N -1.548 118.448 119.914 0.137 0.000 3.158 6 V HA 0.208 4.472 4.120 0.085 -0.093 0.315 6 V C -0.591 175.545 176.094 0.070 0.000 1.148 6 V CA -2.535 59.817 62.300 0.087 0.000 1.042 6 V CB 3.567 35.426 31.823 0.060 0.000 1.101 6 V HN -0.146 8.044 8.190 0.123 0.074 0.448 7 S N -0.313 115.421 115.700 0.058 0.000 2.638 7 S HA 0.309 4.718 4.470 -0.102 0.000 0.302 7 S C 1.115 175.778 174.600 0.105 0.000 1.096 7 S CA -2.379 55.827 58.200 0.010 0.000 0.953 7 S CB 2.794 66.037 63.200 0.070 0.000 1.107 7 S HN -0.103 8.250 8.310 0.072 0.000 0.503 8 H N -0.369 118.739 119.070 0.064 0.000 2.560 8 H HA -0.152 4.434 4.556 0.050 0.000 0.283 8 H C -0.296 175.046 175.328 0.024 0.000 1.028 8 H CA 0.220 56.296 56.048 0.047 0.000 1.221 8 H CB -1.007 28.781 29.762 0.043 0.000 1.363 8 H HN 0.607 8.495 8.280 -0.654 0.000 0.594 9 D N -2.703 117.903 120.400 0.344 0.000 2.441 9 D HA 0.017 4.697 4.640 0.067 0.000 0.210 9 D C 0.807 177.164 176.300 0.096 0.000 1.102 9 D CA -0.418 53.663 54.000 0.134 0.000 0.840 9 D CB 1.369 42.229 40.800 0.101 0.000 0.990 9 D HN -0.440 8.142 8.370 0.485 0.079 0.505 10 G N 0.515 109.378 108.800 0.106 0.000 2.391 10 G HA2 -0.254 3.743 3.960 0.061 0.000 0.204 10 G HA3 -0.254 3.739 3.960 0.054 0.000 0.204 10 G C -0.130 174.809 174.900 0.065 0.000 1.012 10 G CA -0.194 44.947 45.100 0.068 0.000 0.651 10 G HN -0.372 7.864 8.290 0.139 0.138 0.494 11 T N 4.994 119.592 114.554 0.074 0.000 2.704 11 T HA -0.224 4.155 4.350 0.049 0.000 0.271 11 T C -0.867 173.868 174.700 0.059 0.000 1.000 11 T CA 1.682 63.818 62.100 0.060 0.000 1.216 11 T CB 0.172 69.078 68.868 0.064 0.000 0.961 11 T HN -0.424 7.805 8.240 0.090 0.065 0.515 12 R N 4.267 124.799 120.500 0.054 0.000 2.532 12 R HA 0.246 4.672 4.340 0.088 -0.033 0.297 12 R C -1.147 175.190 176.300 0.062 0.000 0.984 12 R CA -1.988 54.153 56.100 0.069 0.000 0.884 12 R CB 2.548 32.884 30.300 0.061 0.000 1.182 12 R HN -0.214 8.084 8.270 0.046 0.000 0.442 13 R N 3.906 124.450 120.500 0.073 0.000 2.294 13 R HA 0.263 4.623 4.340 0.033 0.000 0.319 13 R C -0.873 175.481 176.300 0.090 0.000 0.984 13 R CA -2.114 54.012 56.100 0.043 0.000 0.861 13 R CB 0.210 30.499 30.300 -0.019 0.000 1.104 13 R HN 0.392 8.722 8.270 0.100 0.000 0.451 14 Q N 2.922 122.762 119.800 0.065 0.000 2.260 14 Q HA 0.171 4.578 4.340 0.111 0.000 0.238 14 Q C -0.716 175.327 176.000 0.072 0.000 0.948 14 Q CA -0.046 55.803 55.803 0.077 0.000 0.895 14 Q CB 1.408 30.169 28.738 0.039 0.000 1.218 14 Q HN 0.295 8.590 8.270 0.042 0.000 0.470 15 L N -7.140 114.135 121.223 0.087 0.000 3.064 15 L HA 0.465 4.830 4.340 0.042 0.000 0.282 15 L C -2.455 174.452 176.870 0.062 0.000 1.045 15 L CA -0.349 54.533 54.840 0.071 0.000 0.986 15 L CB 2.171 44.282 42.059 0.086 0.000 1.571 15 L HN 0.419 8.701 8.230 0.087 0.000 0.377 16 D N -0.056 120.375 120.400 0.051 0.000 2.469 16 D HA 0.342 5.000 4.640 0.030 0.000 0.251 16 D C -1.144 175.182 176.300 0.043 0.000 1.173 16 D CA -0.433 53.589 54.000 0.037 0.000 0.882 16 D CB 1.862 42.676 40.800 0.024 0.000 1.129 16 D HN 0.185 8.583 8.370 0.046 0.000 0.549 17 V N 5.430 125.371 119.914 0.045 0.000 2.387 17 V HA -0.110 4.044 4.120 0.056 0.000 0.260 17 V C -0.573 175.539 176.094 0.030 0.000 1.054 17 V CA -0.561 61.767 62.300 0.047 0.000 0.967 17 V CB 0.036 31.887 31.823 0.047 0.000 1.036 17 V HN 0.411 8.622 8.190 0.036 0.000 0.481 18 A N 8.611 131.447 122.820 0.027 0.000 2.532 18 A HA -0.244 4.087 4.320 0.019 0.000 0.248 18 A C -1.016 176.580 177.584 0.020 0.000 1.118 18 A CA 0.559 52.609 52.037 0.021 0.000 0.805 18 A CB 0.435 19.445 19.000 0.017 0.000 1.068 18 A HN 0.200 8.367 8.150 0.029 0.000 0.518 19 D N -0.031 120.379 120.400 0.017 0.000 2.312 19 D HA -0.048 4.770 4.640 0.019 -0.166 0.252 19 D C 0.956 177.265 176.300 0.015 0.000 1.150 19 D CA 1.399 55.409 54.000 0.017 0.000 0.870 19 D CB -0.046 40.763 40.800 0.015 0.000 1.153 19 D HN -0.083 8.296 8.370 0.016 0.000 0.457 20 G N 1.464 110.273 108.800 0.015 0.000 2.141 20 G HA2 -0.439 3.529 3.960 0.012 0.000 0.195 20 G HA3 -0.439 3.528 3.960 0.011 0.000 0.195 20 G C -1.519 173.390 174.900 0.015 0.000 1.012 20 G CA 0.198 45.306 45.100 0.013 0.000 0.696 20 G HN 0.342 8.642 8.290 0.017 0.000 0.508 21 V N -2.463 117.462 119.914 0.019 0.000 3.158 21 V HA 0.285 4.417 4.120 0.021 0.000 0.311 21 V C -1.882 174.228 176.094 0.027 0.000 1.181 21 V CA -2.987 59.327 62.300 0.023 0.000 1.054 21 V CB 3.346 35.186 31.823 0.028 0.000 1.085 21 V HN -0.758 7.443 8.190 0.019 0.000 0.446 22 S N -0.817 114.904 115.700 0.034 0.000 2.532 22 S HA 0.656 5.294 4.470 0.026 -0.152 0.301 22 S C 1.332 175.976 174.600 0.073 0.000 1.083 22 S CA -3.461 54.762 58.200 0.038 0.000 1.025 22 S CB 1.982 65.200 63.200 0.031 0.000 1.056 22 S HN -0.162 8.384 8.310 0.036 -0.214 0.494 23 L N 4.937 126.208 121.223 0.079 0.000 2.197 23 L HA -0.367 4.129 4.340 0.261 0.000 0.215 23 L C 2.150 179.174 176.870 0.258 0.000 1.095 23 L CA 3.264 58.228 54.840 0.207 0.000 0.764 23 L CB -0.453 41.651 42.059 0.075 0.000 0.897 23 L HN 0.393 8.643 8.230 0.034 0.000 0.436 24 M N -3.749 115.936 119.600 0.142 0.000 2.123 24 M HA -0.402 4.148 4.480 0.117 0.000 0.263 24 M C 1.842 178.191 176.300 0.082 0.000 1.069 24 M CA 3.581 58.944 55.300 0.105 0.000 1.133 24 M CB -0.806 31.833 32.600 0.065 0.000 1.356 24 M HN -0.630 7.677 8.290 0.100 0.043 0.415 25 Q N 0.388 120.229 119.800 0.068 0.000 2.002 25 Q HA -0.356 4.010 4.340 0.042 0.000 0.204 25 Q C 2.843 178.871 176.000 0.047 0.000 0.988 25 Q CA 3.323 59.155 55.803 0.049 0.000 0.843 25 Q CB -0.297 28.464 28.738 0.039 0.000 0.908 25 Q HN -0.228 7.997 8.270 0.066 0.085 0.420 26 A N -2.168 120.691 122.820 0.065 0.000 2.125 26 A HA -0.337 4.001 4.320 0.031 0.000 0.219 26 A C 0.893 178.481 177.584 0.006 0.000 1.156 26 A CA 2.530 54.597 52.037 0.051 0.000 0.671 26 A CB -0.555 18.506 19.000 0.101 0.000 0.794 26 A HN -0.332 7.869 8.150 0.084 0.000 0.459 27 A N -1.053 121.772 122.820 0.009 0.000 1.897 27 A HA -0.151 4.046 4.320 -0.205 0.000 0.215 27 A C 2.488 180.087 177.584 0.026 0.000 1.181 27 A CA 2.823 54.824 52.037 -0.060 0.000 0.620 27 A CB -0.840 18.147 19.000 -0.021 0.000 0.821 27 A HN -0.699 7.297 8.150 0.062 0.191 0.443 28 V N -4.109 115.837 119.914 0.053 0.000 2.439 28 V HA -0.427 3.741 4.120 0.081 0.000 0.253 28 V C 0.676 176.731 176.094 -0.065 0.000 1.074 28 V CA 3.275 65.587 62.300 0.020 0.000 1.076 28 V CB -1.233 30.589 31.823 -0.001 0.000 0.664 28 V HN -0.270 7.862 8.190 0.052 0.089 0.461 29 S N -1.590 114.082 115.700 -0.046 0.000 2.655 29 S HA -0.003 4.415 4.470 -0.086 0.000 0.231 29 S C 1.405 175.970 174.600 -0.057 0.000 1.044 29 S CA 0.892 59.055 58.200 -0.061 0.000 0.910 29 S CB 0.962 64.136 63.200 -0.043 0.000 0.833 29 S HN -0.766 7.504 8.310 -0.026 0.025 0.581 30 N N -0.710 117.954 118.700 -0.060 0.000 2.242 30 N HA -0.252 4.453 4.740 -0.058 0.000 0.193 30 N C 1.163 176.618 175.510 -0.091 0.000 1.000 30 N CA 2.131 55.130 53.050 -0.084 0.000 0.885 30 N CB 0.362 38.765 38.487 -0.140 0.000 0.988 30 N HN -0.191 8.159 8.380 -0.049 0.000 0.444 31 G N -2.947 105.813 108.800 -0.065 0.000 2.201 31 G HA2 -0.344 3.651 3.960 0.058 0.000 0.212 31 G HA3 -0.344 3.604 3.960 -0.021 0.000 0.212 31 G C 0.769 175.662 174.900 -0.012 0.000 0.994 31 G CA 0.217 45.316 45.100 -0.002 0.000 0.644 31 G HN 0.057 8.267 8.290 -0.054 0.048 0.508 32 I N 0.269 120.734 120.570 -0.174 0.000 2.916 32 I HA -0.268 3.799 4.170 -0.230 -0.034 0.267 32 I C -0.065 175.999 176.117 -0.089 0.000 1.263 32 I CA -0.295 60.841 61.300 -0.273 0.000 1.471 32 I CB -2.224 35.319 38.000 -0.761 0.000 1.089 32 I HN -0.261 7.739 8.210 -0.238 0.068 0.468 33 Y N -1.198 119.025 120.300 -0.129 0.000 2.283 33 Y HA -0.437 4.082 4.550 -0.052 0.000 0.285 33 Y C 1.318 177.192 175.900 -0.045 0.000 1.176 33 Y CA 2.340 60.400 58.100 -0.066 0.000 1.229 33 Y CB -0.288 38.141 38.460 -0.052 0.000 0.975 33 Y HN -0.483 7.765 8.280 0.146 0.119 0.537 34 D N -1.302 118.916 120.400 -0.304 0.000 2.277 34 D HA 0.054 4.260 4.640 -0.724 0.000 0.209 34 D C 0.555 176.740 176.300 -0.192 0.000 0.970 34 D CA 2.214 55.978 54.000 -0.393 0.000 0.874 34 D CB 1.256 42.009 40.800 -0.078 0.000 0.982 34 D HN -0.384 7.897 8.370 0.093 0.145 0.504 35 I N 0.420 120.917 120.570 -0.122 0.000 3.626 35 I HA 0.086 4.213 4.170 -0.072 0.000 0.345 35 I C -1.722 174.370 176.117 -0.042 0.000 1.502 35 I CA -0.142 61.111 61.300 -0.079 0.000 1.135 35 I CB -0.300 37.661 38.000 -0.065 0.000 1.456 35 I HN -0.749 7.259 8.210 -0.110 0.136 0.460 36 V N -0.487 119.393 119.914 -0.057 0.000 3.554 36 V HA 0.119 4.284 4.120 0.075 0.000 0.309 36 V C -1.505 174.582 176.094 -0.012 0.000 1.435 36 V CA -2.881 59.427 62.300 0.013 0.000 0.978 36 V CB 3.251 35.093 31.823 0.033 0.000 1.144 36 V HN -0.917 7.121 8.190 -0.119 0.081 0.479 37 G N -2.479 106.321 108.800 0.001 0.000 2.468 37 G HA2 -0.046 3.996 3.960 -0.005 0.000 0.264 37 G HA3 -0.046 3.907 3.960 -0.012 0.000 0.264 37 G C -1.306 173.560 174.900 -0.058 0.000 1.460 37 G CA 0.461 45.550 45.100 -0.018 0.000 1.060 37 G HN -0.152 8.154 8.290 0.026 0.000 0.543 38 D N -1.832 118.531 120.400 -0.062 0.000 2.464 38 D HA 0.120 4.704 4.640 -0.094 0.000 0.272 38 D C 0.962 177.232 176.300 -0.051 0.000 1.224 38 D CA 1.049 55.003 54.000 -0.076 0.000 1.118 38 D CB 1.357 42.102 40.800 -0.092 0.000 1.710 38 D HN -0.114 8.221 8.370 -0.057 0.000 0.479 39 C N -0.944 118.319 119.300 -0.062 0.000 2.430 39 C HA 0.059 4.493 4.460 -0.043 0.000 0.288 39 C C 0.590 175.566 174.990 -0.024 0.000 1.448 39 C CA 0.025 59.014 59.018 -0.048 0.000 1.784 39 C CB -0.132 27.568 27.740 -0.066 0.000 1.776 39 C HN -0.398 7.782 8.230 -0.082 0.000 0.547 40 G N 0.903 109.694 108.800 -0.015 0.000 2.615 40 G HA2 -0.272 3.697 3.960 0.014 0.000 0.218 40 G HA3 -0.272 3.693 3.960 0.009 0.000 0.218 40 G C 0.339 175.237 174.900 -0.003 0.000 1.339 40 G CA -0.051 45.051 45.100 0.003 0.000 0.884 40 G HN -0.777 7.426 8.290 -0.024 0.073 0.559 41 G N 0.064 108.866 108.800 0.004 0.000 2.562 41 G HA2 -0.292 3.770 3.960 0.001 0.000 0.223 41 G HA3 -0.292 3.669 3.960 0.002 0.000 0.223 41 G C 0.096 174.991 174.900 -0.010 0.000 1.102 41 G CA 0.572 45.672 45.100 -0.000 0.000 0.742 41 G HN 0.248 8.544 8.290 0.010 0.000 0.587 42 S N 0.356 116.047 115.700 -0.014 0.000 2.580 42 S HA -0.170 4.289 4.470 -0.018 0.000 0.261 42 S C -0.768 173.814 174.600 -0.030 0.000 1.366 42 S CA 0.049 58.236 58.200 -0.021 0.000 0.996 42 S CB 1.048 64.233 63.200 -0.025 0.000 0.902 42 S HN -0.771 7.490 8.310 -0.011 0.043 0.566 43 A N 0.202 123.002 122.820 -0.034 0.000 3.105 43 A HA 0.273 4.566 4.320 -0.046 0.000 0.336 43 A C -1.218 176.333 177.584 -0.054 0.000 1.042 43 A CA -0.478 51.533 52.037 -0.042 0.000 0.851 43 A CB 0.254 19.235 19.000 -0.032 0.000 1.068 43 A HN 0.200 8.332 8.150 -0.031 0.000 0.477 44 S N -0.414 115.241 115.700 -0.073 0.000 2.604 44 S HA 0.270 4.693 4.470 -0.079 0.000 0.235 44 S C -0.167 174.344 174.600 -0.149 0.000 1.043 44 S CA 0.284 58.429 58.200 -0.092 0.000 0.997 44 S CB 1.733 64.885 63.200 -0.079 0.000 0.956 44 S HN -0.260 8.005 8.310 -0.075 0.000 0.535 45 C N -1.253 117.945 119.300 -0.171 0.000 2.656 45 C HA 0.395 4.624 4.460 -0.385 0.000 0.404 45 C C -1.153 173.664 174.990 -0.289 0.000 1.423 45 C CA -2.524 56.317 59.018 -0.295 0.000 1.784 45 C CB 1.801 29.380 27.740 -0.268 0.000 2.093 45 C HN -0.919 7.234 8.230 -0.129 0.000 0.492 46 A N -1.800 120.732 122.820 -0.480 0.000 2.635 46 A HA 0.214 4.519 4.320 -0.026 0.000 0.279 46 A C 0.077 177.710 177.584 0.082 0.000 1.122 46 A CA 0.273 52.212 52.037 -0.164 0.000 0.965 46 A CB 1.187 20.224 19.000 0.063 0.000 1.221 46 A HN 0.233 7.891 8.150 -0.820 0.000 0.566 47 T N -0.635 113.885 114.554 -0.057 0.000 3.055 47 T HA -0.089 4.605 4.350 0.572 0.000 0.265 47 T C 0.994 175.785 174.700 0.153 0.000 1.111 47 T CA 2.298 64.531 62.100 0.221 0.000 1.118 47 T CB -0.257 68.665 68.868 0.089 0.000 0.909 47 T HN -0.500 7.585 8.240 -0.258 0.000 0.501 48 C N 1.304 120.649 119.300 0.075 0.000 2.329 48 C HA 0.248 4.737 4.460 0.048 0.000 0.399 48 C C -0.569 174.444 174.990 0.039 0.000 1.323 48 C CA -2.916 56.129 59.018 0.044 0.000 1.721 48 C CB -2.754 24.986 27.740 0.000 0.000 2.124 48 C HN -0.093 8.108 8.230 0.028 0.046 0.585 49 H N 4.459 123.531 119.070 0.004 0.000 2.966 49 H HA -0.019 4.461 4.556 -0.127 0.000 0.217 49 H C -1.618 173.602 175.328 -0.179 0.000 1.906 49 H CA -1.038 54.955 56.048 -0.092 0.000 1.351 49 H CB -1.741 28.005 29.762 -0.028 0.000 1.722 49 H HN -0.395 7.920 8.280 0.245 0.112 0.562 50 V N -2.373 117.421 119.914 -0.201 0.000 2.732 50 V HA 0.065 4.287 4.120 0.011 -0.095 0.297 50 V C -1.345 174.582 176.094 -0.279 0.000 1.060 50 V CA -2.619 59.607 62.300 -0.123 0.000 1.038 50 V CB 0.561 32.348 31.823 -0.061 0.000 1.003 50 V HN -0.485 7.541 8.190 -0.180 0.057 0.481 51 Y N 4.365 124.654 120.300 -0.018 0.000 2.417 51 Y HA 0.023 4.536 4.550 -0.062 0.000 0.336 51 Y C -0.386 175.499 175.900 -0.025 0.000 0.961 51 Y CA -0.517 57.572 58.100 -0.019 0.000 1.215 51 Y CB 0.562 39.049 38.460 0.045 0.000 1.120 51 Y HN -0.383 7.863 8.280 0.181 0.142 0.499 52 V N 4.264 124.238 119.914 0.100 0.000 3.170 52 V HA 0.093 4.366 4.120 0.014 -0.145 0.309 52 V C 0.372 176.528 176.094 0.103 0.000 1.071 52 V CA -1.348 60.985 62.300 0.055 0.000 1.063 52 V CB 1.185 33.018 31.823 0.017 0.000 1.123 52 V HN -0.344 7.877 8.190 0.051 0.000 0.464 53 N N 1.382 120.150 118.700 0.114 0.000 2.229 53 N HA -0.137 4.673 4.740 0.117 0.000 0.242 53 N C 0.524 176.117 175.510 0.139 0.000 1.327 53 N CA 0.426 53.569 53.050 0.156 0.000 0.896 53 N CB 0.851 39.507 38.487 0.282 0.000 1.129 53 N HN -0.091 8.341 8.380 0.087 0.000 0.490 54 E N -1.906 118.358 120.200 0.107 0.000 2.476 54 E HA 0.108 4.589 4.350 0.058 -0.096 0.199 54 E C -0.449 176.157 176.600 0.009 0.000 1.021 54 E CA 0.807 57.240 56.400 0.055 0.000 0.907 54 E CB 0.599 30.320 29.700 0.035 0.000 0.974 54 E HN 0.234 8.659 8.360 0.109 0.000 0.489 55 A N -1.972 120.840 122.820 -0.013 0.000 2.431 55 A HA 0.178 4.400 4.320 -0.164 0.000 0.239 55 A C -1.095 176.235 177.584 -0.424 0.000 1.230 55 A CA 1.165 53.071 52.037 -0.218 0.000 0.928 55 A CB 0.095 18.909 19.000 -0.310 0.000 1.006 55 A HN -0.200 7.953 8.150 0.083 0.047 0.520 56 F N -4.644 115.296 119.950 -0.016 0.000 2.740 56 F HA -0.006 4.508 4.527 -0.022 0.000 0.304 56 F C 0.547 176.330 175.800 -0.028 0.000 1.098 56 F CA 0.707 58.692 58.000 -0.025 0.000 1.258 56 F CB 1.417 40.395 39.000 -0.036 0.000 1.061 56 F HN -0.272 8.078 8.300 0.171 0.052 0.598 57 T N -1.801 112.828 114.554 0.126 0.000 3.160 57 T HA -0.151 4.235 4.350 0.060 0.000 0.257 57 T C 0.432 175.146 174.700 0.023 0.000 1.147 57 T CA 1.213 63.349 62.100 0.060 0.000 1.064 57 T CB -0.437 68.457 68.868 0.042 0.000 0.949 57 T HN -0.248 8.066 8.240 0.123 0.000 0.526 58 D N 0.837 121.239 120.400 0.003 0.000 2.214 58 D HA -0.100 4.533 4.640 -0.011 0.000 0.217 58 D C 1.560 177.853 176.300 -0.012 0.000 0.973 58 D CA 1.809 55.798 54.000 -0.018 0.000 0.880 58 D CB 0.038 40.810 40.800 -0.047 0.000 1.031 58 D HN -0.202 8.076 8.370 -0.004 0.090 0.468 59 K N -2.303 118.088 120.400 -0.014 0.000 2.127 59 K HA -0.187 4.126 4.320 -0.011 0.000 0.208 59 K C 0.684 177.291 176.600 0.011 0.000 1.047 59 K CA 1.464 57.750 56.287 -0.002 0.000 0.927 59 K CB 0.012 32.519 32.500 0.011 0.000 0.716 59 K HN 0.319 8.550 8.250 -0.031 0.000 0.450 60 V N -3.181 116.746 119.914 0.021 0.000 3.332 60 V HA -0.163 3.966 4.120 0.015 0.000 0.305 60 V C -1.072 175.024 176.094 0.004 0.000 1.114 60 V CA -2.724 59.585 62.300 0.014 0.000 1.194 60 V CB -1.584 30.248 31.823 0.014 0.000 1.027 60 V HN -0.795 7.406 8.190 0.033 0.009 0.492 61 P HA -0.068 4.351 4.420 -0.002 0.000 0.272 61 P C -1.117 176.179 177.300 -0.006 0.000 1.248 61 P CA -0.221 62.877 63.100 -0.003 0.000 0.799 61 P CB 0.658 32.355 31.700 -0.004 0.000 0.997 62 A N -2.077 120.739 122.820 -0.006 0.000 3.257 62 A HA 0.155 4.471 4.320 -0.008 0.000 0.308 62 A C -0.611 176.967 177.584 -0.008 0.000 1.175 62 A CA -1.635 50.398 52.037 -0.007 0.000 1.018 62 A CB -0.736 18.261 19.000 -0.005 0.000 1.088 62 A HN 0.174 8.320 8.150 -0.005 0.000 0.567 63 A N 0.494 123.307 122.820 -0.012 0.000 2.558 63 A HA -0.258 4.056 4.320 -0.011 0.000 0.262 63 A C -0.008 177.569 177.584 -0.011 0.000 1.049 63 A CA 0.233 52.262 52.037 -0.013 0.000 0.804 63 A CB -0.078 18.910 19.000 -0.019 0.000 0.957 63 A HN -0.054 8.033 8.150 -0.013 0.055 0.520 64 N N 3.736 122.431 118.700 -0.007 0.000 2.253 64 N HA -0.207 4.531 4.740 -0.004 0.000 0.250 64 N C 1.045 176.553 175.510 -0.004 0.000 1.292 64 N CA 0.037 53.084 53.050 -0.004 0.000 0.871 64 N CB 0.567 39.052 38.487 -0.003 0.000 1.013 64 N HN -0.115 8.260 8.380 -0.007 0.000 0.457 65 E N -0.638 119.561 120.200 -0.000 0.000 2.442 65 E HA -0.183 4.168 4.350 0.002 0.000 0.195 65 E C 1.268 177.869 176.600 0.002 0.000 1.030 65 E CA 1.529 57.931 56.400 0.002 0.000 0.869 65 E CB 0.199 29.904 29.700 0.007 0.000 0.857 65 E HN 0.289 8.650 8.360 0.001 0.000 0.505 66 R N -0.261 120.239 120.500 -0.001 0.000 2.132 66 R HA -0.359 3.982 4.340 0.001 0.000 0.233 66 R C 2.521 178.819 176.300 -0.003 0.000 1.125 66 R CA 3.061 59.160 56.100 -0.001 0.000 0.914 66 R CB -1.452 28.846 30.300 -0.003 0.000 0.845 66 R HN 0.197 8.413 8.270 -0.001 0.053 0.431 67 E N -2.253 117.942 120.200 -0.007 0.000 2.409 67 E HA -0.192 4.152 4.350 -0.011 0.000 0.198 67 E C 1.746 178.341 176.600 -0.007 0.000 1.024 67 E CA 2.224 58.617 56.400 -0.011 0.000 0.861 67 E CB -1.236 28.454 29.700 -0.016 0.000 0.788 67 E HN 0.365 8.721 8.360 -0.008 0.000 0.521 68 I N -0.945 119.624 120.570 -0.003 0.000 2.439 68 I HA -0.332 3.838 4.170 -0.000 0.000 0.251 68 I C 1.669 177.797 176.117 0.019 0.000 1.139 68 I CA 2.303 63.606 61.300 0.005 0.000 1.438 68 I CB -0.518 37.485 38.000 0.005 0.000 1.085 68 I HN -0.481 7.602 8.210 -0.003 0.125 0.427 69 G N -0.798 108.012 108.800 0.016 0.000 2.599 69 G HA2 -0.398 3.578 3.960 0.027 0.000 0.219 69 G HA3 -0.398 3.571 3.960 0.015 0.000 0.219 69 G C 1.904 176.822 174.900 0.030 0.000 1.193 69 G CA 2.450 47.563 45.100 0.022 0.000 0.778 69 G HN -0.036 8.141 8.290 0.009 0.118 0.589 70 M N -2.613 116.998 119.600 0.019 0.000 2.296 70 M HA -0.235 4.261 4.480 0.026 0.000 0.265 70 M C 0.501 176.831 176.300 0.050 0.000 1.064 70 M CA 2.414 57.725 55.300 0.019 0.000 1.109 70 M CB -0.169 32.423 32.600 -0.014 0.000 1.396 70 M HN -0.402 7.893 8.290 0.008 0.000 0.430 71 L N -3.883 117.369 121.223 0.049 0.000 2.612 71 L HA 0.050 4.466 4.340 0.126 0.000 0.230 71 L C 0.465 177.406 176.870 0.118 0.000 1.140 71 L CA -0.455 54.437 54.840 0.086 0.000 0.896 71 L CB -0.532 41.545 42.059 0.031 0.000 1.065 71 L HN -0.635 7.472 8.230 0.029 0.140 0.447 72 E N 0.215 120.472 120.200 0.095 0.000 2.216 72 E HA -0.001 4.411 4.350 0.102 0.000 0.192 72 E C 0.845 177.509 176.600 0.107 0.000 0.973 72 E CA 1.585 58.041 56.400 0.094 0.000 0.851 72 E CB 0.497 30.235 29.700 0.063 0.000 0.804 72 E HN -0.345 7.848 8.360 0.077 0.213 0.477 73 C N -0.144 119.229 119.300 0.121 0.000 2.614 73 C HA 0.187 4.707 4.460 0.100 0.000 0.299 73 C C -0.620 174.499 174.990 0.216 0.000 1.293 73 C CA -0.119 58.980 59.018 0.134 0.000 1.713 73 C CB -0.326 27.489 27.740 0.126 0.000 1.890 73 C HN -0.774 7.526 8.230 0.116 0.000 0.602 74 V N -3.262 116.804 119.914 0.253 0.000 3.702 74 V HA -0.242 4.332 4.120 0.757 0.000 0.300 74 V C 0.459 176.616 176.094 0.106 0.000 1.142 74 V CA 0.390 62.936 62.300 0.410 0.000 1.252 74 V CB 0.366 32.398 31.823 0.348 0.000 1.086 74 V HN -0.749 7.479 8.190 0.212 0.089 0.496 75 T N -0.082 114.300 114.554 -0.287 0.000 3.163 75 T HA -0.208 3.793 4.350 -0.582 0.000 0.260 75 T C 0.040 174.507 174.700 -0.388 0.000 1.156 75 T CA 3.010 64.686 62.100 -0.707 0.000 1.072 75 T CB -0.050 67.964 68.868 -1.423 0.000 0.937 75 T HN 0.509 8.651 8.240 -0.163 0.000 0.528 76 A N -0.879 121.763 122.820 -0.298 0.000 3.458 76 A HA 0.349 4.550 4.320 -0.200 0.000 0.205 76 A C -2.677 174.808 177.584 -0.166 0.000 1.060 76 A CA -1.620 50.257 52.037 -0.267 0.000 0.829 76 A CB 2.046 20.802 19.000 -0.407 0.000 1.419 76 A HN -0.529 7.388 8.150 -0.248 0.084 0.644 77 E N -2.192 117.947 120.200 -0.101 0.000 2.235 77 E HA 0.238 4.625 4.350 0.062 0.000 0.265 77 E C -1.953 174.826 176.600 0.298 0.000 0.940 77 E CA -1.779 54.667 56.400 0.077 0.000 0.819 77 E CB 1.915 31.672 29.700 0.095 0.000 1.206 77 E HN -0.058 8.233 8.360 -0.115 0.000 0.409 78 L N -0.041 121.381 121.223 0.331 0.000 2.354 78 L HA 0.389 5.092 4.340 0.604 0.000 0.264 78 L C -1.142 175.880 176.870 0.255 0.000 1.008 78 L CA -1.027 54.056 54.840 0.404 0.000 0.819 78 L CB 3.896 46.115 42.059 0.267 0.000 1.339 78 L HN 0.266 8.623 8.230 0.212 0.000 0.420 79 K N 2.068 122.609 120.400 0.234 0.000 2.433 79 K HA 0.518 4.920 4.320 0.136 0.000 0.252 79 K C -1.733 174.920 176.600 0.088 0.000 1.015 79 K CA -3.398 52.996 56.287 0.179 0.000 0.860 79 K CB 1.641 34.294 32.500 0.256 0.000 1.359 79 K HN 0.010 8.367 8.250 0.179 0.000 0.452 80 P HA -0.160 4.270 4.420 0.016 0.000 0.222 80 P C -0.364 176.951 177.300 0.025 0.000 1.142 80 P CA 2.269 65.389 63.100 0.033 0.000 0.788 80 P CB 0.421 32.141 31.700 0.033 0.000 0.767 81 N N -5.199 113.539 118.700 0.062 0.000 2.368 81 N HA -0.079 4.686 4.740 0.042 0.000 0.176 81 N C 0.554 176.057 175.510 -0.011 0.000 1.021 81 N CA 0.955 54.044 53.050 0.065 0.000 0.888 81 N CB 0.902 39.475 38.487 0.143 0.000 0.995 81 N HN -0.114 8.262 8.380 0.105 0.067 0.437 82 S N 0.636 116.264 115.700 -0.119 0.000 2.576 82 S HA -0.048 4.308 4.470 -0.535 -0.207 0.272 82 S C -0.436 173.977 174.600 -0.312 0.000 1.352 82 S CA 1.578 59.490 58.200 -0.480 0.000 1.021 82 S CB 0.718 63.332 63.200 -0.976 0.000 0.887 82 S HN -0.423 7.765 8.310 -0.026 0.106 0.542 83 R N 0.182 120.483 120.500 -0.331 0.000 2.579 83 R HA 0.205 4.449 4.340 -0.161 0.000 0.260 83 R C -2.020 174.180 176.300 -0.166 0.000 1.103 83 R CA -2.012 53.975 56.100 -0.187 0.000 0.942 83 R CB 3.808 34.040 30.300 -0.115 0.000 1.251 83 R HN -0.155 7.851 8.270 -0.441 0.000 0.450 84 L N 3.070 124.227 121.223 -0.112 0.000 2.638 84 L HA -0.180 4.314 4.340 -0.075 -0.199 0.273 84 L C 1.640 178.479 176.870 -0.052 0.000 1.147 84 L CA 1.078 55.874 54.840 -0.073 0.000 0.941 84 L CB -0.596 41.433 42.059 -0.049 0.000 1.251 84 L HN 0.411 8.583 8.230 -0.097 0.000 0.479 85 C N 5.362 124.638 119.300 -0.040 0.000 2.397 85 C HA -0.390 4.057 4.460 -0.023 0.000 0.282 85 C C 1.039 176.029 174.990 0.001 0.000 1.252 85 C CA 3.887 62.899 59.018 -0.010 0.000 1.811 85 C CB -0.565 27.195 27.740 0.032 0.000 2.027 85 C HN 0.098 8.301 8.230 -0.045 0.000 0.503 86 C N -5.667 113.628 119.300 -0.008 0.000 2.305 86 C HA 0.238 4.702 4.460 0.007 0.000 0.361 86 C C 0.212 175.196 174.990 -0.010 0.000 1.312 86 C CA -1.045 57.970 59.018 -0.004 0.000 1.705 86 C CB -2.209 25.524 27.740 -0.012 0.000 1.882 86 C HN -0.119 8.054 8.230 -0.017 0.047 0.587 87 Q N -1.855 117.936 119.800 -0.014 0.000 1.950 87 Q HA 0.246 4.579 4.340 -0.011 0.000 0.207 87 Q C -2.218 173.773 176.000 -0.015 0.000 0.813 87 Q CA -0.381 55.413 55.803 -0.016 0.000 0.989 87 Q CB 1.992 30.716 28.738 -0.023 0.000 1.241 87 Q HN 0.206 8.356 8.270 -0.016 0.110 0.418 88 I N -4.299 116.264 120.570 -0.012 0.000 2.607 88 I HA 0.385 4.550 4.170 -0.009 0.000 0.290 88 I C -2.298 173.817 176.117 -0.003 0.000 1.129 88 I CA -1.163 60.130 61.300 -0.012 0.000 1.042 88 I CB 2.810 40.795 38.000 -0.024 0.000 1.242 88 I HN -0.834 7.371 8.210 -0.008 0.000 0.421 89 I N 3.827 124.398 120.570 0.002 0.000 2.562 89 I HA 0.571 4.916 4.170 0.011 -0.169 0.301 89 I C -0.332 175.791 176.117 0.010 0.000 1.003 89 I CA -2.691 58.614 61.300 0.008 0.000 1.127 89 I CB 2.316 40.322 38.000 0.010 0.000 1.304 89 I HN 0.284 8.496 8.210 0.003 0.000 0.446 90 M N 8.227 127.834 119.600 0.011 0.000 2.754 90 M HA 0.307 4.800 4.480 0.021 0.000 0.327 90 M C -1.466 174.848 176.300 0.023 0.000 1.288 90 M CA -2.784 52.524 55.300 0.014 0.000 1.324 90 M CB -0.691 31.907 32.600 -0.002 0.000 1.169 90 M HN 0.454 8.753 8.290 0.014 0.000 0.494 91 T N 6.436 121.007 114.554 0.028 0.000 2.754 91 T HA 0.306 4.669 4.350 0.022 0.000 0.286 91 T C -0.516 174.203 174.700 0.033 0.000 0.997 91 T CA -2.449 59.666 62.100 0.026 0.000 0.982 91 T CB -1.286 67.596 68.868 0.022 0.000 1.027 91 T HN -0.319 7.939 8.240 0.030 0.000 0.529 92 P HA -0.094 4.366 4.420 0.032 -0.021 0.226 92 P C -0.450 176.871 177.300 0.035 0.000 1.146 92 P CA 1.561 64.678 63.100 0.029 0.000 0.773 92 P CB 0.194 31.907 31.700 0.021 0.000 0.772 93 E N -3.327 116.893 120.200 0.034 0.000 2.028 93 E HA -0.219 4.145 4.350 0.023 0.000 0.191 93 E C 0.191 176.825 176.600 0.056 0.000 0.988 93 E CA 1.043 57.462 56.400 0.032 0.000 0.799 93 E CB -0.021 29.692 29.700 0.021 0.000 0.755 93 E HN -0.171 8.137 8.360 0.031 0.070 0.447 94 L N -1.537 119.739 121.223 0.089 0.000 2.349 94 L HA -0.086 4.362 4.340 0.181 0.000 0.275 94 L C -1.149 175.847 176.870 0.211 0.000 1.115 94 L CA 0.184 55.139 54.840 0.192 0.000 0.820 94 L CB 0.883 43.088 42.059 0.244 0.000 1.135 94 L HN -0.762 7.512 8.230 0.074 0.000 0.445 95 D N -1.095 119.515 120.400 0.350 0.000 2.990 95 D HA 0.032 4.814 4.640 0.110 -0.075 0.227 95 D C -0.357 176.098 176.300 0.258 0.000 1.249 95 D CA -1.150 52.978 54.000 0.213 0.000 0.891 95 D CB 2.503 43.386 40.800 0.139 0.000 1.647 95 D HN -0.262 8.437 8.370 0.549 0.000 0.530 96 G N 0.470 109.266 108.800 -0.008 0.000 2.225 96 G HA2 -0.412 3.462 3.960 -0.144 0.000 0.264 96 G HA3 -0.412 3.571 3.960 0.038 0.000 0.264 96 G C 0.029 174.455 174.900 -0.791 0.000 1.060 96 G CA 0.722 45.738 45.100 -0.140 0.000 0.833 96 G HN -0.085 8.207 8.290 -0.034 -0.022 0.498 97 I N -0.495 119.326 120.570 -1.248 0.000 2.696 97 I HA 0.024 0.690 4.170 -5.841 0.000 0.284 97 I C -1.998 173.485 176.117 -1.056 0.000 1.129 97 I CA -0.483 59.419 61.300 -2.330 0.000 1.410 97 I CB 1.520 38.885 38.000 -1.058 0.000 1.399 97 I HN -0.495 7.328 8.210 -0.645 0.000 0.579 98 V N 7.482 126.939 119.914 -0.762 0.000 2.313 98 V HA 0.294 4.356 4.120 -0.303 -0.124 0.278 98 V C -0.675 175.295 176.094 -0.207 0.000 1.017 98 V CA -1.543 60.569 62.300 -0.312 0.000 0.823 98 V CB -0.349 31.399 31.823 -0.124 0.000 1.010 98 V HN 0.066 7.766 8.190 -0.817 0.000 0.443 99 V N 5.488 125.248 119.914 -0.256 0.000 2.716 99 V HA 0.196 4.239 4.120 -0.129 0.000 0.304 99 V C -1.086 174.966 176.094 -0.069 0.000 1.053 99 V CA -2.656 59.523 62.300 -0.203 0.000 0.984 99 V CB 0.967 32.541 31.823 -0.415 0.000 1.021 99 V HN 0.525 8.521 8.190 -0.322 0.000 0.467 100 D N 1.465 121.877 120.400 0.019 0.000 2.585 100 D HA 0.255 5.009 4.640 0.069 -0.072 0.254 100 D C -1.212 175.158 176.300 0.118 0.000 1.067 100 D CA -1.585 52.469 54.000 0.091 0.000 1.090 100 D CB 3.833 44.720 40.800 0.145 0.000 1.408 100 D HN -0.626 7.666 8.370 0.022 0.091 0.554 101 V N 0.394 120.373 119.914 0.109 0.000 2.630 101 V HA 0.282 4.444 4.120 0.071 0.000 0.305 101 V C -1.833 174.380 176.094 0.197 0.000 1.046 101 V CA -3.069 59.264 62.300 0.055 0.000 0.934 101 V CB 1.003 32.723 31.823 -0.173 0.000 1.003 101 V HN 0.123 8.370 8.190 0.096 0.000 0.451 102 P HA -0.050 4.873 4.420 0.798 -0.024 0.273 102 P C -1.058 176.414 177.300 0.286 0.000 1.252 102 P CA -0.212 63.129 63.100 0.403 0.000 0.809 102 P CB 0.862 32.699 31.700 0.228 0.000 1.017 103 D N -3.431 117.104 120.400 0.224 0.000 2.269 103 D HA -0.188 4.592 4.640 0.233 0.000 0.208 103 D C -0.427 176.002 176.300 0.214 0.000 0.963 103 D CA 1.938 56.045 54.000 0.179 0.000 0.864 103 D CB 0.302 41.134 40.800 0.053 0.000 0.936 103 D HN 0.250 8.713 8.370 0.155 0.000 0.505 104 R N -5.212 115.363 120.500 0.125 0.000 3.121 104 R HA 0.112 4.558 4.340 0.177 0.000 0.242 104 R C -2.093 174.267 176.300 0.099 0.000 1.402 104 R CA -1.706 54.449 56.100 0.092 0.000 1.042 104 R CB 0.988 31.226 30.300 -0.102 0.000 1.410 104 R HN -0.636 7.629 8.270 0.053 0.037 0.494 105 Q N -0.464 119.381 119.800 0.074 0.000 2.063 105 Q HA 0.209 4.618 4.340 0.114 0.000 0.245 105 Q C -1.296 174.822 176.000 0.197 0.000 0.828 105 Q CA -0.696 55.175 55.803 0.113 0.000 1.089 105 Q CB 0.434 29.233 28.738 0.102 0.000 1.232 105 Q HN 0.081 8.370 8.270 0.032 0.000 0.445 106 W N 0.000 121.306 121.300 0.010 0.000 2.388 106 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 106 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 106 W CB 0.000 29.457 29.460 -0.006 0.000 1.126 106 W HN 0.000 8.129 8.180 -0.085 0.000 0.535