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 1n9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYGKLEA VQYKTQVVAG DATA SEQUENCE TNYYIKVRAG DNKYMHLKVF KSLPGQNEDL VLTGYQVDKN KDDELTGF 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 4.473 4.480 -0.011 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 I N 1.263 121.827 120.570 -0.010 0.000 2.390 2 I HA 0.430 4.597 4.170 -0.006 0.000 0.283 2 I C -2.603 173.510 176.117 -0.008 0.000 1.016 2 I CA -2.154 59.141 61.300 -0.008 0.000 1.151 2 I CB 0.295 38.290 38.000 -0.007 0.000 1.293 2 I HN -0.309 7.894 8.210 -0.012 0.000 0.458 3 P HA 0.099 4.515 4.420 -0.006 0.000 0.286 3 P C -0.379 176.921 177.300 -0.001 0.000 1.269 3 P CA -0.302 62.796 63.100 -0.004 0.000 0.787 3 P CB 0.495 32.194 31.700 -0.001 0.000 0.920 4 G N 3.552 112.351 108.800 -0.002 0.000 2.980 4 G HA2 -0.268 3.805 3.960 -0.001 0.000 0.255 4 G HA3 -0.268 3.692 3.960 0.001 0.000 0.255 4 G C -1.706 173.191 174.900 -0.007 0.000 1.020 4 G CA -0.194 44.905 45.100 -0.002 0.000 1.230 4 G HN 0.094 8.381 8.290 -0.004 0.000 0.580 5 G N 1.101 109.895 108.800 -0.011 0.000 2.687 5 G HA2 0.338 4.289 3.960 -0.015 0.000 0.301 5 G HA3 0.338 4.288 3.960 -0.017 0.000 0.301 5 G C -0.951 173.935 174.900 -0.023 0.000 1.416 5 G CA -0.656 44.434 45.100 -0.016 0.000 1.005 5 G HN -0.411 7.873 8.290 -0.010 0.000 0.509 6 L N 4.102 125.308 121.223 -0.029 0.000 2.456 6 L HA -0.063 4.411 4.340 -0.043 -0.160 0.272 6 L C 0.324 177.159 176.870 -0.058 0.000 1.189 6 L CA 0.959 55.773 54.840 -0.044 0.000 0.846 6 L CB 0.452 42.484 42.059 -0.046 0.000 1.111 6 L HN 0.399 8.614 8.230 -0.025 0.000 0.475 7 S N 2.610 118.261 115.700 -0.083 0.000 2.646 7 S HA 0.126 4.554 4.470 -0.069 0.000 0.273 7 S C -0.901 173.623 174.600 -0.127 0.000 1.168 7 S CA -0.539 57.603 58.200 -0.097 0.000 1.013 7 S CB 1.303 64.442 63.200 -0.102 0.000 1.098 7 S HN -0.107 8.225 8.310 -0.093 -0.078 0.544 8 E N 0.169 120.291 120.200 -0.129 0.000 2.413 8 E HA -0.151 4.137 4.350 -0.104 0.000 0.263 8 E C -0.688 175.775 176.600 -0.228 0.000 1.015 8 E CA 0.555 56.874 56.400 -0.135 0.000 0.916 8 E CB 0.922 30.567 29.700 -0.091 0.000 0.947 8 E HN 0.237 8.533 8.360 -0.107 0.000 0.440 9 A N 6.230 128.946 122.820 -0.173 0.000 2.343 9 A HA 0.225 4.620 4.320 -0.309 -0.261 0.305 9 A C -0.317 177.194 177.584 -0.122 0.000 1.308 9 A CA -0.599 51.325 52.037 -0.187 0.000 0.949 9 A CB 0.453 19.392 19.000 -0.101 0.000 1.148 9 A HN 0.534 8.614 8.150 -0.116 0.000 0.545 10 K N 6.024 126.345 120.400 -0.132 0.000 2.201 10 K HA 0.441 4.773 4.320 0.020 0.000 0.278 10 K C -0.718 175.952 176.600 0.117 0.000 1.027 10 K CA -3.995 52.323 56.287 0.051 0.000 0.909 10 K CB 0.349 32.977 32.500 0.213 0.000 1.062 10 K HN -0.224 7.801 8.250 -0.375 0.000 0.465 11 P HA -0.122 4.334 4.420 0.060 0.000 0.244 11 P C -1.990 175.352 177.300 0.070 0.000 1.211 11 P CA 0.555 63.693 63.100 0.063 0.000 0.760 11 P CB 0.100 31.821 31.700 0.035 0.000 0.961 12 A N -5.805 117.073 122.820 0.097 0.000 2.089 12 A HA 0.001 4.481 4.320 0.039 -0.137 0.272 12 A C -1.903 175.701 177.584 0.034 0.000 0.835 12 A CA 0.118 52.184 52.037 0.048 0.000 0.618 12 A CB 0.968 19.979 19.000 0.018 0.000 1.006 12 A HN -0.576 7.546 8.150 0.154 0.120 0.335 13 T N 0.434 114.969 114.554 -0.033 0.000 2.865 13 T HA 0.545 4.885 4.350 -0.016 0.000 0.294 13 T C -0.984 173.667 174.700 -0.082 0.000 1.119 13 T CA -3.324 58.741 62.100 -0.058 0.000 1.007 13 T CB 1.188 70.001 68.868 -0.092 0.000 1.225 13 T HN -0.148 8.050 8.240 -0.070 0.000 0.515 14 P HA -0.181 4.207 4.420 -0.053 0.000 0.216 14 P C 1.567 178.813 177.300 -0.091 0.000 1.150 14 P CA 2.736 65.798 63.100 -0.064 0.000 0.837 14 P CB 0.405 32.079 31.700 -0.044 0.000 0.786 15 E N -1.839 118.286 120.200 -0.126 0.000 2.077 15 E HA -0.279 4.002 4.350 -0.113 0.000 0.193 15 E C 2.318 178.797 176.600 -0.202 0.000 0.989 15 E CA 2.820 59.125 56.400 -0.159 0.000 0.800 15 E CB -0.151 29.436 29.700 -0.188 0.000 0.746 15 E HN -0.528 7.758 8.360 -0.123 0.000 0.452 16 I N -0.723 119.683 120.570 -0.273 0.000 2.202 16 I HA -0.353 3.656 4.170 -0.268 0.000 0.242 16 I C 2.187 178.224 176.117 -0.134 0.000 1.091 16 I CA 1.922 63.072 61.300 -0.251 0.000 1.368 16 I CB -1.315 36.511 38.000 -0.290 0.000 1.058 16 I HN -0.732 7.292 8.210 -0.309 0.000 0.410 17 Q N -0.888 118.850 119.800 -0.104 0.000 2.181 17 Q HA -0.361 3.941 4.340 -0.063 0.000 0.205 17 Q C 2.857 178.817 176.000 -0.067 0.000 0.980 17 Q CA 3.203 58.963 55.803 -0.071 0.000 0.862 17 Q CB -0.531 28.175 28.738 -0.053 0.000 0.905 17 Q HN -0.287 7.914 8.270 -0.116 0.000 0.429 18 E N -0.267 119.888 120.200 -0.075 0.000 2.106 18 E HA -0.272 4.047 4.350 -0.051 0.000 0.192 18 E C 2.383 178.943 176.600 -0.066 0.000 0.984 18 E CA 2.929 59.290 56.400 -0.065 0.000 0.806 18 E CB -0.200 29.461 29.700 -0.065 0.000 0.750 18 E HN -0.613 7.612 8.360 -0.089 0.082 0.458 19 I N 0.152 120.672 120.570 -0.083 0.000 2.113 19 I HA -0.413 3.719 4.170 -0.063 0.000 0.238 19 I C 2.048 178.123 176.117 -0.071 0.000 1.070 19 I CA 2.702 63.957 61.300 -0.075 0.000 1.332 19 I CB -1.040 36.909 38.000 -0.086 0.000 1.044 19 I HN -0.270 7.778 8.210 -0.104 0.100 0.402 20 V N 0.375 120.241 119.914 -0.079 0.000 2.317 20 V HA -0.650 3.405 4.120 -0.108 0.000 0.251 20 V C 1.326 177.374 176.094 -0.076 0.000 1.065 20 V CA 4.596 66.841 62.300 -0.091 0.000 1.049 20 V CB -0.112 31.654 31.823 -0.095 0.000 0.651 20 V HN -0.317 7.824 8.190 -0.082 0.000 0.450 21 D N -1.074 119.293 120.400 -0.056 0.000 2.144 21 D HA -0.243 4.377 4.640 -0.032 0.000 0.199 21 D C 1.663 177.944 176.300 -0.031 0.000 0.984 21 D CA 2.753 56.730 54.000 -0.038 0.000 0.834 21 D CB -0.135 40.645 40.800 -0.033 0.000 0.955 21 D HN -0.714 7.608 8.370 -0.058 0.013 0.465 22 K N -1.817 118.561 120.400 -0.036 0.000 2.155 22 K HA -0.146 4.162 4.320 -0.020 0.000 0.203 22 K C 2.014 178.597 176.600 -0.028 0.000 1.052 22 K CA 2.285 58.554 56.287 -0.028 0.000 0.948 22 K CB 0.493 32.975 32.500 -0.030 0.000 0.728 22 K HN -0.466 7.757 8.250 -0.044 0.000 0.448 23 V N -3.528 116.359 119.914 -0.046 0.000 3.174 23 V HA 0.060 4.161 4.120 -0.032 0.000 0.254 23 V C 0.872 176.930 176.094 -0.059 0.000 1.120 23 V CA 1.315 63.583 62.300 -0.052 0.000 1.114 23 V CB -0.290 31.489 31.823 -0.072 0.000 0.756 23 V HN -0.221 7.834 8.190 -0.056 0.101 0.467 24 K N 1.334 121.693 120.400 -0.068 0.000 2.089 24 K HA -0.207 4.049 4.320 -0.106 0.000 0.210 24 K C -0.641 176.005 176.600 0.076 0.000 1.048 24 K CA 4.065 60.340 56.287 -0.019 0.000 0.926 24 K CB -3.461 29.042 32.500 0.004 0.000 0.714 24 K HN 0.195 8.409 8.250 -0.061 0.000 0.448 25 P HA -0.047 4.537 4.420 0.068 -0.123 0.216 25 P C 1.668 179.003 177.300 0.059 0.000 1.153 25 P CA 2.368 65.501 63.100 0.054 0.000 0.844 25 P CB -0.228 31.489 31.700 0.029 0.000 0.787 26 Q N -1.168 118.658 119.800 0.043 0.000 2.049 26 Q HA -0.218 4.144 4.340 0.037 0.000 0.198 26 Q C 2.937 178.977 176.000 0.067 0.000 0.971 26 Q CA 3.115 58.943 55.803 0.040 0.000 0.833 26 Q CB -0.619 28.131 28.738 0.019 0.000 0.896 26 Q HN -0.561 7.726 8.270 0.029 0.000 0.434 27 L N -0.877 120.395 121.223 0.081 0.000 2.079 27 L HA -0.416 4.003 4.340 0.133 0.000 0.210 27 L C 2.285 179.351 176.870 0.326 0.000 1.081 27 L CA 3.295 58.236 54.840 0.168 0.000 0.752 27 L CB -0.157 41.909 42.059 0.011 0.000 0.896 27 L HN 0.471 8.731 8.230 0.050 0.000 0.433 28 E N -0.610 119.781 120.200 0.319 0.000 2.077 28 E HA -0.351 4.212 4.350 0.083 -0.163 0.193 28 E C 2.870 179.502 176.600 0.055 0.000 0.989 28 E CA 3.369 59.866 56.400 0.162 0.000 0.800 28 E CB -0.207 29.569 29.700 0.126 0.000 0.746 28 E HN -0.350 8.169 8.360 0.265 0.000 0.452 29 E N -1.882 118.353 120.200 0.058 0.000 2.051 29 E HA -0.301 4.059 4.350 0.017 0.000 0.192 29 E C 1.792 178.411 176.600 0.032 0.000 0.991 29 E CA 2.642 59.062 56.400 0.033 0.000 0.799 29 E CB -0.007 29.711 29.700 0.030 0.000 0.748 29 E HN -0.671 7.734 8.360 0.075 0.000 0.449 30 K N -3.225 117.206 120.400 0.051 0.000 2.097 30 K HA -0.139 4.200 4.320 0.032 0.000 0.205 30 K C 2.048 178.675 176.600 0.046 0.000 1.050 30 K CA 2.048 58.363 56.287 0.047 0.000 0.938 30 K CB 0.148 32.681 32.500 0.055 0.000 0.718 30 K HN -0.584 7.708 8.250 0.069 0.000 0.442 31 T N -1.993 112.597 114.554 0.061 0.000 3.055 31 T HA -0.118 4.253 4.350 0.035 0.000 0.265 31 T C 0.302 174.982 174.700 -0.033 0.000 1.111 31 T CA 0.292 62.406 62.100 0.023 0.000 1.118 31 T CB 0.241 69.130 68.868 0.035 0.000 0.909 31 T HN -0.327 7.964 8.240 0.085 0.000 0.501 32 N N -0.167 118.513 118.700 -0.033 0.000 2.725 32 N HA -0.370 4.349 4.740 -0.035 0.000 0.249 32 N C -1.799 173.658 175.510 -0.089 0.000 1.103 32 N CA 1.385 54.406 53.050 -0.047 0.000 0.707 32 N CB -1.017 37.453 38.487 -0.029 0.000 1.043 32 N HN -0.290 8.042 8.380 -0.011 0.042 0.553 33 E N -3.202 116.905 120.200 -0.155 0.000 2.390 33 E HA 0.274 4.530 4.350 -0.156 0.000 0.280 33 E C -2.160 174.232 176.600 -0.347 0.000 0.992 33 E CA -1.185 55.077 56.400 -0.230 0.000 0.790 33 E CB 3.249 32.796 29.700 -0.255 0.000 1.248 33 E HN -0.538 7.730 8.360 -0.153 0.000 0.447 34 T N 3.536 117.925 114.554 -0.276 0.000 2.767 34 T HA 0.235 4.578 4.350 -0.210 -0.119 0.288 34 T C -0.548 173.980 174.700 -0.287 0.000 0.963 34 T CA -0.164 61.801 62.100 -0.225 0.000 1.019 34 T CB 0.508 69.328 68.868 -0.081 0.000 0.923 34 T HN 0.097 8.209 8.240 -0.213 0.000 0.468 35 Y N 5.974 126.273 120.300 -0.000 0.000 2.304 35 Y HA -0.005 4.545 4.550 0.000 0.000 0.327 35 Y C 1.038 176.938 175.900 -0.001 0.000 1.209 35 Y CA 0.362 58.462 58.100 -0.000 0.000 1.299 35 Y CB 0.344 38.804 38.460 -0.000 0.000 1.249 35 Y HN -0.466 7.978 8.280 -0.073 -0.208 0.519 36 G N 2.819 111.701 108.800 0.136 0.000 2.830 36 G HA2 -0.158 3.833 3.960 0.052 0.000 0.172 36 G HA3 -0.158 3.837 3.960 0.059 0.000 0.172 36 G C -0.773 174.171 174.900 0.073 0.000 1.782 36 G CA -0.113 45.033 45.100 0.076 0.000 0.900 36 G HN 0.065 8.446 8.290 0.152 0.000 0.389 37 K N 1.457 121.889 120.400 0.054 0.000 2.213 37 K HA 0.108 4.449 4.320 0.034 0.000 0.270 37 K C -0.858 175.760 176.600 0.031 0.000 1.002 37 K CA -0.236 56.072 56.287 0.036 0.000 0.868 37 K CB 0.149 32.663 32.500 0.023 0.000 1.093 37 K HN -0.019 8.261 8.250 0.050 0.000 0.454 38 L N 4.351 125.584 121.223 0.017 0.000 2.257 38 L HA 0.267 4.601 4.340 -0.010 0.000 0.290 38 L C -0.315 176.548 176.870 -0.012 0.000 1.044 38 L CA -0.548 54.287 54.840 -0.007 0.000 0.810 38 L CB 0.262 42.305 42.059 -0.027 0.000 1.193 38 L HN 0.353 8.595 8.230 0.020 0.000 0.425 39 E N 3.124 123.316 120.200 -0.013 0.000 2.256 39 E HA 0.145 4.486 4.350 -0.014 0.000 0.268 39 E C -1.288 175.303 176.600 -0.016 0.000 0.877 39 E CA -1.014 55.379 56.400 -0.011 0.000 0.757 39 E CB 3.166 32.864 29.700 -0.002 0.000 1.183 39 E HN 0.231 8.584 8.360 -0.013 0.000 0.418 40 A N 5.053 127.861 122.820 -0.020 0.000 2.540 40 A HA -0.184 4.119 4.320 -0.029 0.000 0.239 40 A C -0.995 176.590 177.584 0.001 0.000 1.061 40 A CA 1.178 53.203 52.037 -0.020 0.000 0.758 40 A CB 0.110 19.090 19.000 -0.033 0.000 0.991 40 A HN 0.368 8.505 8.150 -0.021 0.000 0.502 41 V N 1.728 121.650 119.914 0.012 0.000 5.269 41 V HA 0.326 4.655 4.120 0.030 -0.191 0.294 41 V C -0.743 175.393 176.094 0.070 0.000 1.520 41 V CA -1.427 60.892 62.300 0.031 0.000 0.796 41 V CB 2.102 33.938 31.823 0.021 0.000 1.354 41 V HN -0.149 8.044 8.190 0.005 0.000 0.438 42 Q N -0.612 119.234 119.800 0.078 0.000 2.333 42 Q HA 0.717 5.417 4.340 0.162 -0.263 0.265 42 Q C -0.977 175.109 176.000 0.144 0.000 0.989 42 Q CA -1.416 54.454 55.803 0.110 0.000 0.842 42 Q CB 0.963 29.730 28.738 0.049 0.000 1.262 42 Q HN -0.117 8.182 8.270 0.049 0.000 0.451 43 Y N 3.137 123.430 120.300 -0.012 0.000 2.562 43 Y HA 0.367 4.909 4.550 -0.013 0.000 0.343 43 Y C -2.539 173.354 175.900 -0.010 0.000 1.025 43 Y CA -2.158 55.934 58.100 -0.013 0.000 1.082 43 Y CB 2.751 41.203 38.460 -0.015 0.000 1.264 43 Y HN 0.256 8.767 8.280 0.384 0.000 0.478 44 K N 0.926 121.158 120.400 -0.280 0.000 2.378 44 K HA 0.424 4.571 4.320 -0.564 -0.166 0.244 44 K C -1.119 175.373 176.600 -0.179 0.000 1.039 44 K CA -1.937 54.143 56.287 -0.345 0.000 0.863 44 K CB 3.583 35.985 32.500 -0.164 0.000 1.326 44 K HN 0.065 8.306 8.250 -0.015 0.000 0.460 45 T N -2.482 111.991 114.554 -0.136 0.000 2.991 45 T HA 0.119 4.487 4.350 0.031 0.000 0.303 45 T C -1.619 173.067 174.700 -0.023 0.000 1.015 45 T CA -0.626 61.461 62.100 -0.022 0.000 1.007 45 T CB 1.855 70.737 68.868 0.024 0.000 1.034 45 T HN 0.027 8.227 8.240 -0.180 -0.067 0.446 46 Q N 6.732 126.531 119.800 -0.002 0.000 2.316 46 Q HA 0.279 4.830 4.340 -0.013 -0.219 0.264 46 Q C -0.983 175.020 176.000 0.004 0.000 0.987 46 Q CA -1.234 54.566 55.803 -0.004 0.000 0.852 46 Q CB 1.876 30.613 28.738 -0.003 0.000 1.287 46 Q HN 0.219 8.497 8.270 0.014 0.000 0.448 47 V N 8.194 128.108 119.914 0.000 0.000 2.370 47 V HA 0.182 4.307 4.120 0.008 0.000 0.283 47 V C -1.428 174.669 176.094 0.005 0.000 1.023 47 V CA -0.816 61.486 62.300 0.003 0.000 0.857 47 V CB 1.197 33.019 31.823 -0.001 0.000 0.985 47 V HN 0.253 8.440 8.190 -0.005 0.000 0.443 48 V N 6.062 125.982 119.914 0.010 0.000 2.607 48 V HA 0.038 4.166 4.120 0.012 0.000 0.289 48 V C -0.707 175.397 176.094 0.017 0.000 1.053 48 V CA -0.307 62.002 62.300 0.015 0.000 0.996 48 V CB 0.465 32.300 31.823 0.021 0.000 0.995 48 V HN 0.231 8.428 8.190 0.011 0.000 0.476 49 A N 6.140 128.971 122.820 0.018 0.000 2.374 49 A HA 0.357 4.689 4.320 0.020 0.000 0.317 49 A C -0.901 176.706 177.584 0.038 0.000 1.094 49 A CA -0.453 51.596 52.037 0.019 0.000 0.765 49 A CB 2.058 21.059 19.000 0.002 0.000 1.268 49 A HN -0.025 8.136 8.150 0.018 0.000 0.438 50 G N -0.247 108.586 108.800 0.055 0.000 2.714 50 G HA2 0.424 4.419 3.960 0.058 0.000 0.292 50 G HA3 0.424 4.486 3.960 0.171 0.000 0.292 50 G C -1.153 173.765 174.900 0.030 0.000 1.308 50 G CA -0.223 44.926 45.100 0.081 0.000 0.964 50 G HN -0.119 8.196 8.290 0.041 0.000 0.484 51 T N 3.003 117.541 114.554 -0.028 0.000 2.864 51 T HA 0.215 4.495 4.350 -0.116 0.000 0.299 51 T C -1.188 173.458 174.700 -0.090 0.000 1.011 51 T CA -0.645 61.399 62.100 -0.094 0.000 0.975 51 T CB 0.819 69.651 68.868 -0.061 0.000 0.962 51 T HN 0.174 8.370 8.240 -0.074 0.000 0.448 52 N N 5.251 123.937 118.700 -0.024 0.000 2.417 52 N HA 0.307 5.205 4.740 0.263 0.000 0.300 52 N C -1.491 174.036 175.510 0.028 0.000 1.102 52 N CA -1.367 51.781 53.050 0.163 0.000 0.886 52 N CB 2.020 40.672 38.487 0.275 0.000 1.203 52 N HN 0.301 8.624 8.380 -0.095 0.000 0.496 53 Y N -0.202 120.198 120.300 0.166 0.000 2.391 53 Y HA 0.187 4.831 4.550 0.156 0.000 0.341 53 Y C -1.508 174.526 175.900 0.224 0.000 0.965 53 Y CA -0.922 57.273 58.100 0.157 0.000 1.067 53 Y CB 4.032 42.523 38.460 0.053 0.000 1.199 53 Y HN 0.020 8.527 8.280 0.378 0.000 0.450 54 Y N 1.915 122.268 120.300 0.089 0.000 2.391 54 Y HA 0.741 5.563 4.550 0.095 -0.216 0.341 54 Y C -0.488 175.464 175.900 0.086 0.000 0.965 54 Y CA -1.310 56.824 58.100 0.056 0.000 1.067 54 Y CB 3.281 41.714 38.460 -0.045 0.000 1.199 54 Y HN 0.252 8.732 8.280 0.334 0.000 0.450 55 I N 4.119 124.814 120.570 0.209 0.000 2.608 55 I HA 0.245 4.527 4.170 0.186 0.000 0.295 55 I C -1.784 174.481 176.117 0.247 0.000 1.049 55 I CA -1.139 60.279 61.300 0.196 0.000 1.063 55 I CB 4.608 42.710 38.000 0.171 0.000 1.248 55 I HN 0.918 9.139 8.210 0.177 0.096 0.424 56 K N 6.326 126.880 120.400 0.257 0.000 2.164 56 K HA 0.689 5.457 4.320 0.472 -0.165 0.258 56 K C -1.124 175.604 176.600 0.213 0.000 0.951 56 K CA -1.092 55.386 56.287 0.318 0.000 0.844 56 K CB 1.937 34.604 32.500 0.278 0.000 1.099 56 K HN 0.237 8.604 8.250 0.196 0.000 0.435 57 V N 0.563 120.606 119.914 0.216 0.000 3.012 57 V HA 0.527 4.739 4.120 0.152 0.000 0.307 57 V C -2.242 173.980 176.094 0.214 0.000 1.166 57 V CA -2.159 60.243 62.300 0.171 0.000 0.974 57 V CB 4.386 36.283 31.823 0.125 0.000 1.040 57 V HN 0.967 9.302 8.190 0.243 0.000 0.428 58 R N 1.611 122.204 120.500 0.155 0.000 2.233 58 R HA 0.270 4.657 4.340 0.078 0.000 0.334 58 R C -1.092 175.161 176.300 -0.078 0.000 1.037 58 R CA -1.737 54.399 56.100 0.059 0.000 0.920 58 R CB -0.735 29.634 30.300 0.115 0.000 1.137 58 R HN 0.254 8.596 8.270 0.119 0.000 0.492 59 A N 5.884 128.608 122.820 -0.160 0.000 2.429 59 A HA -0.039 4.201 4.320 -0.134 0.000 0.242 59 A C 0.492 177.846 177.584 -0.383 0.000 1.088 59 A CA 0.185 52.091 52.037 -0.218 0.000 0.784 59 A CB 0.237 19.135 19.000 -0.170 0.000 1.038 59 A HN 0.144 8.175 8.150 -0.198 0.000 0.501 60 G N -1.845 106.800 108.800 -0.259 0.000 2.855 60 G HA2 -0.199 3.645 3.960 -0.193 0.000 0.248 60 G HA3 -0.199 3.665 3.960 -0.160 0.000 0.248 60 G C 0.502 175.190 174.900 -0.354 0.000 1.243 60 G CA -0.438 44.517 45.100 -0.241 0.000 0.881 60 G HN -0.077 8.106 8.290 -0.177 0.000 0.598 61 D N -1.175 119.099 120.400 -0.210 0.000 2.315 61 D HA -0.465 4.126 4.640 -0.082 0.000 0.198 61 D C 0.588 176.835 176.300 -0.088 0.000 1.010 61 D CA 2.608 56.538 54.000 -0.116 0.000 0.911 61 D CB -0.444 40.341 40.800 -0.026 0.000 0.897 61 D HN 0.153 8.442 8.370 -0.135 0.000 0.455 62 N N -2.524 116.109 118.700 -0.113 0.000 2.290 62 N HA -0.164 4.563 4.740 -0.022 0.000 0.179 62 N C 0.012 175.476 175.510 -0.078 0.000 1.016 62 N CA 0.834 53.845 53.050 -0.066 0.000 0.871 62 N CB 0.379 38.834 38.487 -0.054 0.000 0.987 62 N HN -0.112 8.100 8.380 -0.146 0.080 0.431 63 K N -1.512 118.780 120.400 -0.180 0.000 2.395 63 K HA 0.276 4.569 4.320 -0.045 0.000 0.247 63 K C -2.043 174.365 176.600 -0.320 0.000 0.973 63 K CA -1.090 55.109 56.287 -0.146 0.000 0.828 63 K CB 3.208 35.644 32.500 -0.105 0.000 1.272 63 K HN -0.529 7.572 8.250 -0.248 0.000 0.439 64 Y N -1.929 118.343 120.300 -0.047 0.000 2.390 64 Y HA 0.077 4.694 4.550 -0.031 -0.085 0.324 64 Y C -1.358 174.494 175.900 -0.079 0.000 1.151 64 Y CA 0.042 58.109 58.100 -0.055 0.000 1.053 64 Y CB 3.607 42.021 38.460 -0.076 0.000 1.277 64 Y HN -0.447 7.762 8.280 0.036 0.093 0.432 65 M N 1.310 120.976 119.600 0.111 0.000 2.472 65 M HA 0.471 5.208 4.480 0.010 -0.251 0.331 65 M C -1.469 174.903 176.300 0.121 0.000 1.170 65 M CA -1.346 53.994 55.300 0.067 0.000 1.009 65 M CB 4.903 37.544 32.600 0.069 0.000 1.672 65 M HN 0.544 8.824 8.290 0.164 0.109 0.453 66 H N 0.222 119.286 119.070 -0.010 0.000 2.533 66 H HA 1.021 5.844 4.556 0.079 -0.219 0.343 66 H C -0.365 175.015 175.328 0.087 0.000 1.160 66 H CA -1.967 54.078 56.048 -0.005 0.000 1.218 66 H CB 3.459 33.067 29.762 -0.257 0.000 1.566 66 H HN -0.109 8.196 8.280 0.042 0.000 0.522 67 L N 0.131 121.536 121.223 0.303 0.000 2.393 67 L HA 0.266 4.785 4.340 0.298 0.000 0.260 67 L C -2.353 174.612 176.870 0.157 0.000 1.002 67 L CA -0.231 54.758 54.840 0.249 0.000 0.818 67 L CB 4.883 47.045 42.059 0.172 0.000 1.369 67 L HN 0.941 9.252 8.230 0.303 0.101 0.412 68 K N 3.434 123.882 120.400 0.079 0.000 2.601 68 K HA 0.671 5.044 4.320 -0.309 -0.238 0.249 68 K C -2.033 174.563 176.600 -0.007 0.000 0.966 68 K CA -1.364 54.802 56.287 -0.202 0.000 0.827 68 K CB 3.069 35.187 32.500 -0.637 0.000 1.178 68 K HN 0.059 8.428 8.250 0.199 0.000 0.437 69 V N 6.747 126.698 119.914 0.060 0.000 2.483 69 V HA 0.354 4.711 4.120 0.110 -0.171 0.297 69 V C -1.639 174.570 176.094 0.193 0.000 1.027 69 V CA -0.970 61.394 62.300 0.106 0.000 0.855 69 V CB 2.980 34.824 31.823 0.035 0.000 0.995 69 V HN 0.664 8.796 8.190 0.080 0.106 0.424 70 F N 10.082 130.078 119.950 0.076 0.000 2.412 70 F HA 0.207 4.834 4.527 0.168 0.000 0.348 70 F C -1.912 173.937 175.800 0.082 0.000 1.102 70 F CA -0.392 57.672 58.000 0.105 0.000 1.196 70 F CB 2.352 41.388 39.000 0.060 0.000 1.144 70 F HN 0.723 9.180 8.300 0.262 0.000 0.541 71 K N 6.384 126.332 120.400 -0.752 0.000 2.316 71 K HA 0.417 4.529 4.320 -0.346 0.000 0.251 71 K C -1.472 174.639 176.600 -0.815 0.000 0.934 71 K CA -1.284 54.668 56.287 -0.558 0.000 0.802 71 K CB 3.513 35.844 32.500 -0.281 0.000 1.171 71 K HN -0.210 7.493 8.250 -0.912 0.000 0.426 72 S N 2.620 118.110 115.700 -0.350 0.000 2.860 72 S HA 0.196 4.579 4.470 -0.146 0.000 0.181 72 S C -0.018 174.543 174.600 -0.065 0.000 0.763 72 S CA 0.111 58.236 58.200 -0.125 0.000 0.829 72 S CB 1.268 64.523 63.200 0.093 0.000 0.793 72 S HN -0.072 8.275 8.310 -0.216 -0.166 0.614 73 L N 0.298 121.501 121.223 -0.034 0.000 2.281 73 L HA 0.628 4.962 4.340 -0.010 0.000 0.285 73 L C -1.501 175.348 176.870 -0.035 0.000 1.074 73 L CA -2.281 52.548 54.840 -0.020 0.000 0.817 73 L CB -0.806 41.251 42.059 -0.004 0.000 1.168 73 L HN -0.809 7.588 8.230 -0.022 -0.180 0.434 74 P HA 0.074 4.469 4.420 -0.041 0.000 0.276 74 P C 0.799 178.085 177.300 -0.022 0.000 1.252 74 P CA -0.076 63.009 63.100 -0.025 0.000 0.802 74 P CB 0.447 32.142 31.700 -0.008 0.000 1.035 75 G N -1.035 107.750 108.800 -0.025 0.000 2.205 75 G HA2 -0.348 3.601 3.960 -0.019 0.000 0.261 75 G HA3 -0.348 3.603 3.960 -0.015 0.000 0.261 75 G C -0.775 174.109 174.900 -0.026 0.000 0.980 75 G CA 0.015 45.103 45.100 -0.021 0.000 0.632 75 G HN 0.389 8.660 8.290 -0.031 0.000 0.533 76 Q N 1.060 120.839 119.800 -0.035 0.000 2.363 76 Q HA 0.203 4.526 4.340 -0.029 0.000 0.265 76 Q C -0.386 175.582 176.000 -0.054 0.000 1.032 76 Q CA -1.313 54.469 55.803 -0.035 0.000 0.746 76 Q CB 1.101 29.823 28.738 -0.026 0.000 1.237 76 Q HN -0.366 7.798 8.270 -0.040 0.082 0.475 77 N N 6.894 125.562 118.700 -0.054 0.000 2.069 77 N HA -0.360 4.323 4.740 -0.095 0.000 0.191 77 N C 1.249 176.723 175.510 -0.060 0.000 1.031 77 N CA 3.185 56.194 53.050 -0.068 0.000 0.852 77 N CB 0.074 38.528 38.487 -0.055 0.000 1.018 77 N HN 0.557 8.912 8.380 -0.041 0.000 0.423 78 E N -2.935 117.242 120.200 -0.040 0.000 2.273 78 E HA -0.277 4.055 4.350 -0.030 0.000 0.198 78 E C 0.276 176.860 176.600 -0.026 0.000 1.002 78 E CA 1.889 58.271 56.400 -0.029 0.000 0.828 78 E CB -0.479 29.210 29.700 -0.019 0.000 0.747 78 E HN 0.356 8.695 8.360 -0.034 0.000 0.491 79 D N -3.079 117.301 120.400 -0.033 0.000 2.350 79 D HA -0.106 4.531 4.640 -0.005 0.000 0.216 79 D C 0.463 176.738 176.300 -0.042 0.000 0.968 79 D CA 1.149 55.132 54.000 -0.028 0.000 0.894 79 D CB 0.518 41.296 40.800 -0.037 0.000 0.909 79 D HN -0.690 7.517 8.370 -0.040 0.139 0.520 80 L N -2.480 118.699 121.223 -0.073 0.000 2.584 80 L HA -0.178 4.214 4.340 -0.116 -0.121 0.272 80 L C -0.826 176.036 176.870 -0.014 0.000 1.195 80 L CA 0.876 55.667 54.840 -0.082 0.000 0.920 80 L CB -0.204 41.782 42.059 -0.123 0.000 1.173 80 L HN -0.569 7.446 8.230 -0.073 0.172 0.489 81 V N 6.300 126.235 119.914 0.035 0.000 2.588 81 V HA 0.237 4.382 4.120 0.042 0.000 0.304 81 V C -1.381 174.767 176.094 0.091 0.000 1.042 81 V CA -1.827 60.516 62.300 0.071 0.000 0.877 81 V CB 3.556 35.444 31.823 0.110 0.000 0.996 81 V HN 0.318 8.530 8.190 0.037 0.000 0.425 82 L N 9.028 130.293 121.223 0.069 0.000 2.597 82 L HA 0.068 4.638 4.340 0.104 -0.167 0.271 82 L C 0.333 177.281 176.870 0.129 0.000 1.157 82 L CA 0.775 55.672 54.840 0.095 0.000 0.928 82 L CB -0.163 41.927 42.059 0.052 0.000 1.216 82 L HN 0.519 8.777 8.230 0.046 0.000 0.481 83 T N 5.421 120.060 114.554 0.142 0.000 2.978 83 T HA 0.168 4.585 4.350 0.112 0.000 0.248 83 T C 0.135 174.891 174.700 0.095 0.000 1.018 83 T CA -0.393 61.774 62.100 0.113 0.000 1.026 83 T CB 1.436 70.356 68.868 0.086 0.000 1.032 83 T HN 0.163 8.483 8.240 0.133 0.000 0.485 84 G N 0.811 109.656 108.800 0.074 0.000 2.694 84 G HA2 0.301 4.196 3.960 -0.108 0.000 0.290 84 G HA3 0.301 4.123 3.960 -0.230 0.000 0.290 84 G C -3.342 171.684 174.900 0.210 0.000 1.386 84 G CA -0.074 45.010 45.100 -0.027 0.000 0.872 84 G HN -0.653 7.700 8.290 0.105 0.000 0.475 85 Y N -7.206 113.308 120.300 0.356 0.000 2.337 85 Y HA 0.099 4.884 4.550 0.392 0.000 0.318 85 Y C -2.786 173.226 175.900 0.186 0.000 1.258 85 Y CA -1.135 57.152 58.100 0.313 0.000 1.132 85 Y CB 1.783 40.322 38.460 0.131 0.000 1.307 85 Y HN -0.125 8.119 8.280 -0.060 0.000 0.428 86 Q N 1.688 121.396 119.800 -0.154 0.000 2.241 86 Q HA 0.318 4.462 4.340 -0.327 0.000 0.262 86 Q C -0.937 174.993 176.000 -0.118 0.000 1.014 86 Q CA -1.872 53.666 55.803 -0.441 0.000 0.885 86 Q CB 3.713 31.780 28.738 -1.119 0.000 1.311 86 Q HN -0.056 8.115 8.270 0.031 0.118 0.461 87 V N 1.841 121.684 119.914 -0.118 0.000 3.665 87 V HA -0.047 4.089 4.120 0.027 0.000 0.279 87 V C 0.831 176.893 176.094 -0.053 0.000 1.000 87 V CA -0.371 61.908 62.300 -0.034 0.000 0.935 87 V CB 1.688 33.498 31.823 -0.021 0.000 1.240 87 V HN 0.145 8.228 8.190 -0.178 0.000 0.418 88 D N 0.183 120.570 120.400 -0.021 0.000 2.426 88 D HA -0.260 4.517 4.640 0.003 -0.136 0.218 88 D C -0.441 175.858 176.300 -0.002 0.000 0.978 88 D CA 1.637 55.632 54.000 -0.009 0.000 0.983 88 D CB -1.641 39.155 40.800 -0.007 0.000 0.862 88 D HN 0.142 8.508 8.370 -0.007 0.000 0.498 89 K N -0.655 119.704 120.400 -0.069 0.000 2.436 89 K HA -0.262 4.026 4.320 -0.054 0.000 0.275 89 K C -0.313 176.219 176.600 -0.114 0.000 0.999 89 K CA 0.007 56.230 56.287 -0.107 0.000 0.980 89 K CB 0.800 33.179 32.500 -0.201 0.000 0.919 89 K HN -0.433 7.617 8.250 -0.105 0.136 0.484 90 N N 2.527 121.166 118.700 -0.103 0.000 2.260 90 N HA -0.187 4.470 4.740 -0.138 0.000 0.230 90 N C 1.400 176.653 175.510 -0.428 0.000 1.323 90 N CA 0.755 53.658 53.050 -0.246 0.000 0.897 90 N CB 0.455 38.813 38.487 -0.215 0.000 1.146 90 N HN 0.038 8.375 8.380 -0.072 0.000 0.460 91 K N 0.013 119.953 120.400 -0.767 0.000 2.218 91 K HA -0.396 3.763 4.320 -0.269 0.000 0.205 91 K C 1.357 177.830 176.600 -0.211 0.000 1.046 91 K CA 3.257 59.288 56.287 -0.427 0.000 0.933 91 K CB -0.069 32.144 32.500 -0.478 0.000 0.728 91 K HN 0.442 7.828 8.250 -1.440 0.000 0.454 92 D N -3.911 116.366 120.400 -0.204 0.000 2.228 92 D HA -0.254 4.341 4.640 -0.073 0.000 0.203 92 D C 0.381 176.650 176.300 -0.051 0.000 0.988 92 D CA 1.775 55.714 54.000 -0.102 0.000 0.864 92 D CB -0.279 40.466 40.800 -0.091 0.000 0.928 92 D HN -0.216 7.970 8.370 -0.282 0.014 0.469 93 D N 0.145 120.496 120.400 -0.083 0.000 2.426 93 D HA -0.213 4.435 4.640 0.014 0.000 0.261 93 D C -1.056 175.357 176.300 0.189 0.000 1.245 93 D CA 0.886 54.882 54.000 -0.007 0.000 0.917 93 D CB 0.435 41.102 40.800 -0.221 0.000 1.123 93 D HN -0.614 7.532 8.370 -0.163 0.126 0.508 94 E N 4.275 124.575 120.200 0.167 0.000 2.289 94 E HA -0.032 4.407 4.350 0.147 0.000 0.278 94 E C -0.529 176.199 176.600 0.212 0.000 1.032 94 E CA -0.575 55.919 56.400 0.156 0.000 0.854 94 E CB 1.419 31.164 29.700 0.075 0.000 1.046 94 E HN 0.007 8.433 8.360 0.110 0.000 0.409 95 L N 5.564 126.866 121.223 0.132 0.000 2.363 95 L HA 0.064 4.513 4.340 0.182 0.000 0.286 95 L C -0.370 176.456 176.870 -0.074 0.000 1.106 95 L CA 0.179 55.060 54.840 0.069 0.000 0.859 95 L CB -0.621 41.451 42.059 0.022 0.000 1.223 95 L HN 0.352 8.659 8.230 0.129 0.000 0.446 96 T N 4.901 119.435 114.554 -0.034 0.000 3.209 96 T HA 0.146 4.373 4.350 -0.204 0.000 0.366 96 T C 0.514 175.134 174.700 -0.133 0.000 1.293 96 T CA -0.844 61.189 62.100 -0.111 0.000 1.417 96 T CB 0.249 69.111 68.868 -0.010 0.000 1.013 96 T HN -0.069 8.283 8.240 0.187 0.000 0.572 97 G N 6.250 114.816 108.800 -0.391 0.000 2.402 97 G HA2 -0.347 3.389 3.960 -0.374 0.000 0.300 97 G HA3 -0.347 3.524 3.960 -0.148 0.000 0.300 97 G C 0.150 175.064 174.900 0.023 0.000 0.987 97 G CA 0.888 45.847 45.100 -0.234 0.000 0.881 97 G HN 0.004 7.890 8.290 -0.673 0.000 0.512 98 F N 0.000 120.132 119.950 0.303 0.000 2.286 98 F HA 0.000 4.613 4.527 0.143 0.000 0.279 98 F CA 0.000 58.156 58.000 0.259 0.000 1.383 98 F CB 0.000 39.165 39.000 0.275 0.000 1.145 98 F HN 0.000 8.406 8.300 0.252 0.045 0.574