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 1wj6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPHS MEPQVTLNVT FKNEIQSFLV SDPENTTWAD IEAMVKVSFD DATA SEQUENCE LNTIQIKYLD EENEEVSINS QGEYEEALKM AVKQGNQLQM QVHEGSGPSS DATA SEQUENCE G 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 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 0.309 116.010 115.700 0.002 0.000 2.538 2 S HA 0.183 4.653 4.470 0.000 0.000 0.288 2 S C -0.007 174.592 174.600 -0.001 0.000 1.108 2 S CA -0.189 58.011 58.200 0.001 0.000 0.971 2 S CB 1.422 64.622 63.200 0.001 0.000 1.041 2 S HN -0.070 8.242 8.310 0.003 0.000 0.483 3 S N 6.258 121.957 115.700 -0.002 0.000 3.489 3 S HA 0.120 4.588 4.470 -0.004 0.000 0.227 3 S C -0.122 174.475 174.600 -0.005 0.000 1.360 3 S CA -0.138 58.060 58.200 -0.004 0.000 0.934 3 S CB -0.345 62.852 63.200 -0.004 0.000 1.410 3 S HN 0.415 8.724 8.310 -0.002 0.000 0.483 4 G N 3.015 111.811 108.800 -0.006 0.000 3.271 4 G HA2 0.199 4.155 3.960 -0.007 0.000 0.174 4 G HA3 0.199 4.155 3.960 -0.006 0.000 0.174 4 G C 0.314 175.206 174.900 -0.012 0.000 1.385 4 G CA 0.016 45.111 45.100 -0.008 0.000 0.979 4 G HN -0.125 8.130 8.290 -0.005 0.032 0.610 5 S N 0.160 115.852 115.700 -0.014 0.000 2.444 5 S HA -0.150 4.307 4.470 -0.022 0.000 0.225 5 S C 0.125 174.709 174.600 -0.027 0.000 1.042 5 S CA 1.230 59.418 58.200 -0.021 0.000 1.132 5 S CB 0.262 63.449 63.200 -0.022 0.000 1.099 5 S HN 0.069 8.373 8.310 -0.011 0.000 0.417 6 S N -1.566 114.118 115.700 -0.026 0.000 3.027 6 S HA -0.150 4.307 4.470 -0.021 0.000 0.857 6 S C -1.028 173.541 174.600 -0.052 0.000 0.980 6 S CA 0.186 58.369 58.200 -0.029 0.000 1.337 6 S CB 0.284 63.470 63.200 -0.023 0.000 0.952 6 S HN -0.136 8.161 8.310 -0.021 0.000 0.241 7 G N 3.070 111.837 108.800 -0.055 0.000 3.829 7 G HA2 0.081 3.958 3.960 -0.139 0.000 0.289 7 G HA3 0.081 3.969 3.960 -0.121 0.000 0.289 7 G C -2.134 172.729 174.900 -0.061 0.000 1.274 7 G CA -0.126 44.913 45.100 -0.102 0.000 0.698 7 G HN -0.011 8.258 8.290 -0.035 0.000 0.488 8 P HA -0.026 4.412 4.420 0.030 0.000 0.227 8 P C -0.336 177.022 177.300 0.097 0.000 1.161 8 P CA 0.246 63.359 63.100 0.022 0.000 0.788 8 P CB 0.414 32.123 31.700 0.014 0.000 0.822 9 H N -2.588 116.471 119.070 -0.019 0.000 4.891 9 H HA -0.234 4.309 4.556 -0.021 0.000 0.059 9 H C -0.621 174.697 175.328 -0.016 0.000 0.587 9 H CA 1.540 57.575 56.048 -0.022 0.000 0.970 9 H CB -0.926 28.818 29.762 -0.031 0.000 0.535 9 H HN 0.282 8.501 8.280 -0.065 0.022 0.802 10 S N 0.060 115.844 115.700 0.140 0.000 2.608 10 S HA 0.028 4.531 4.470 0.055 0.000 0.285 10 S C -0.702 173.922 174.600 0.039 0.000 1.108 10 S CA -0.048 58.191 58.200 0.066 0.000 0.858 10 S CB 1.298 64.527 63.200 0.048 0.000 1.077 10 S HN 0.011 8.362 8.310 0.144 0.046 0.450 11 M N -0.159 119.456 119.600 0.026 0.000 2.503 11 M HA -0.344 4.146 4.480 0.016 0.000 0.199 11 M C -1.434 174.879 176.300 0.022 0.000 0.466 11 M CA 1.306 56.617 55.300 0.018 0.000 0.510 11 M CB -0.568 32.039 32.600 0.011 0.000 1.858 11 M HN 0.423 8.727 8.290 0.024 0.000 0.799 12 E N -5.149 115.067 120.200 0.027 0.000 9.073 12 E HA -0.222 4.144 4.350 0.026 0.000 0.486 12 E C -1.433 175.188 176.600 0.035 0.000 1.369 12 E CA 0.791 57.207 56.400 0.028 0.000 2.399 12 E CB -0.464 29.250 29.700 0.022 0.000 1.019 12 E HN -0.323 8.036 8.360 0.030 0.019 0.265 13 P HA -0.113 4.334 4.420 0.045 0.000 0.217 13 P C -0.712 176.609 177.300 0.035 0.000 1.154 13 P CA 1.021 64.144 63.100 0.037 0.000 0.841 13 P CB 1.026 32.745 31.700 0.032 0.000 0.788 14 Q N -0.595 119.227 119.800 0.037 0.000 2.841 14 Q HA -0.364 4.191 4.340 0.053 -0.183 0.330 14 Q C -0.624 175.401 176.000 0.042 0.000 1.136 14 Q CA 0.573 56.401 55.803 0.043 0.000 1.129 14 Q CB -1.075 27.686 28.738 0.037 0.000 0.992 14 Q HN 0.074 8.364 8.270 0.033 0.000 0.411 15 V N 6.346 126.292 119.914 0.054 0.000 2.612 15 V HA 0.093 4.406 4.120 0.031 -0.174 0.301 15 V C -0.051 176.089 176.094 0.077 0.000 1.046 15 V CA -1.733 60.597 62.300 0.050 0.000 0.946 15 V CB 2.560 34.405 31.823 0.037 0.000 1.003 15 V HN -0.059 8.076 8.190 0.069 0.096 0.459 16 T N 8.597 123.189 114.554 0.063 0.000 2.811 16 T HA 0.139 4.539 4.350 0.083 0.000 0.309 16 T C -1.488 173.274 174.700 0.103 0.000 1.005 16 T CA 0.244 62.388 62.100 0.072 0.000 0.955 16 T CB -0.501 68.391 68.868 0.040 0.000 0.970 16 T HN 0.989 9.108 8.240 0.043 0.146 0.496 17 L N 8.613 129.936 121.223 0.167 0.000 2.334 17 L HA 0.066 4.635 4.340 0.197 -0.110 0.286 17 L C -0.952 176.045 176.870 0.213 0.000 1.108 17 L CA -0.492 54.490 54.840 0.235 0.000 0.875 17 L CB -0.751 41.517 42.059 0.349 0.000 1.246 17 L HN 0.471 8.705 8.230 0.190 0.110 0.439 18 N N 6.428 125.220 118.700 0.153 0.000 2.439 18 N HA 0.288 5.256 4.740 0.056 -0.195 0.243 18 N C -0.917 174.698 175.510 0.175 0.000 1.088 18 N CA -0.909 52.210 53.050 0.114 0.000 0.940 18 N CB 0.236 38.772 38.487 0.080 0.000 1.180 18 N HN 0.892 9.252 8.380 0.140 0.104 0.505 19 V N 6.970 127.023 119.914 0.232 0.000 2.432 19 V HA 0.204 4.575 4.120 0.238 -0.107 0.275 19 V C -0.526 175.690 176.094 0.204 0.000 1.043 19 V CA 0.185 62.658 62.300 0.288 0.000 0.925 19 V CB 1.215 33.364 31.823 0.544 0.000 0.985 19 V HN 0.538 8.742 8.190 0.190 0.100 0.466 20 T N 11.195 125.814 114.554 0.107 0.000 2.963 20 T HA 0.515 5.127 4.350 0.094 -0.206 0.343 20 T C -1.324 173.363 174.700 -0.020 0.000 1.146 20 T CA -0.552 61.581 62.100 0.055 0.000 1.016 20 T CB 0.873 69.769 68.868 0.046 0.000 1.046 20 T HN 0.731 8.916 8.240 0.094 0.111 0.496 21 F N 10.331 130.086 119.950 -0.325 0.000 2.368 21 F HA 0.217 4.467 4.527 -0.463 0.000 0.362 21 F C -0.552 175.091 175.800 -0.262 0.000 1.137 21 F CA -2.660 55.055 58.000 -0.475 0.000 1.161 21 F CB 0.286 38.674 39.000 -1.021 0.000 1.265 21 F HN 0.121 8.421 8.300 0.001 0.000 0.530 22 K N 5.478 125.721 120.400 -0.261 0.000 9.075 22 K HA -0.551 3.640 4.320 -0.216 0.000 0.427 22 K C -0.481 176.008 176.600 -0.186 0.000 0.528 22 K CA 2.831 58.931 56.287 -0.312 0.000 1.510 22 K CB -1.445 30.714 32.500 -0.568 0.000 0.798 22 K HN 0.271 8.428 8.250 -0.155 0.000 1.089 23 N N 0.338 118.920 118.700 -0.196 0.000 2.171 23 N HA 0.116 4.815 4.740 -0.069 0.000 0.212 23 N C -0.776 174.708 175.510 -0.044 0.000 1.184 23 N CA 0.145 53.138 53.050 -0.095 0.000 0.888 23 N CB 1.367 39.803 38.487 -0.086 0.000 1.038 23 N HN 0.131 8.335 8.380 -0.292 0.000 0.517 24 E N 0.170 120.347 120.200 -0.039 0.000 2.313 24 E HA 0.128 4.529 4.350 0.086 0.000 0.272 24 E C -1.310 175.381 176.600 0.152 0.000 1.038 24 E CA -0.621 55.842 56.400 0.105 0.000 0.863 24 E CB 1.417 31.282 29.700 0.275 0.000 1.060 24 E HN 0.284 8.452 8.360 -0.140 0.108 0.402 25 I N 1.621 122.294 120.570 0.172 0.000 2.533 25 I HA 0.454 4.913 4.170 0.169 -0.188 0.290 25 I C -0.643 175.558 176.117 0.141 0.000 1.056 25 I CA -0.934 60.454 61.300 0.147 0.000 1.057 25 I CB 3.282 41.324 38.000 0.070 0.000 1.240 25 I HN 0.159 8.460 8.210 0.151 0.000 0.423 26 Q N 6.133 126.011 119.800 0.130 0.000 2.544 26 Q HA 0.411 4.664 4.340 -0.145 0.000 0.291 26 Q C -2.078 173.745 176.000 -0.295 0.000 1.068 26 Q CA -2.015 53.716 55.803 -0.120 0.000 0.785 26 Q CB 5.023 33.667 28.738 -0.157 0.000 1.481 26 Q HN 1.069 9.331 8.270 0.178 0.115 0.430 27 S N -0.049 115.287 115.700 -0.607 0.000 2.575 27 S HA 0.590 5.150 4.470 -0.261 -0.246 0.278 27 S C -1.099 173.107 174.600 -0.657 0.000 1.139 27 S CA -1.040 56.894 58.200 -0.444 0.000 0.954 27 S CB 1.579 64.669 63.200 -0.184 0.000 1.054 27 S HN 0.125 7.999 8.310 -0.727 0.000 0.483 28 F N 6.286 126.276 119.950 0.065 0.000 2.496 28 F HA 0.272 4.819 4.527 0.033 0.000 0.341 28 F C -1.257 174.579 175.800 0.060 0.000 1.134 28 F CA -1.121 56.910 58.000 0.052 0.000 0.968 28 F CB 2.886 41.921 39.000 0.058 0.000 1.205 28 F HN 0.618 8.856 8.300 0.092 0.117 0.436 29 L N 4.357 125.689 121.223 0.182 0.000 2.416 29 L HA 0.452 5.112 4.340 0.119 -0.249 0.272 29 L C -0.335 176.619 176.870 0.141 0.000 1.161 29 L CA -0.217 54.700 54.840 0.128 0.000 0.845 29 L CB 1.106 43.212 42.059 0.078 0.000 1.119 29 L HN 0.524 8.844 8.230 0.149 0.000 0.464 30 V N 6.657 126.648 119.914 0.128 0.000 2.289 30 V HA 0.250 4.443 4.120 0.121 0.000 0.272 30 V C -0.530 175.618 176.094 0.091 0.000 1.026 30 V CA -0.855 61.522 62.300 0.128 0.000 0.807 30 V CB -0.252 31.681 31.823 0.184 0.000 1.044 30 V HN 0.515 8.849 8.190 0.116 -0.075 0.443 31 S N 4.370 120.114 115.700 0.073 0.000 2.547 31 S HA -0.237 4.339 4.470 0.049 -0.076 0.235 31 S C -1.174 173.457 174.600 0.051 0.000 0.980 31 S CA 2.315 60.547 58.200 0.053 0.000 0.941 31 S CB 0.189 63.415 63.200 0.043 0.000 0.763 31 S HN 0.667 9.021 8.310 0.072 0.000 0.532 32 D N -4.011 116.429 120.400 0.066 0.000 2.621 32 D HA 0.352 5.020 4.640 0.047 0.000 0.274 32 D C -1.702 174.654 176.300 0.094 0.000 1.215 32 D CA -2.205 51.833 54.000 0.063 0.000 0.810 32 D CB 0.332 41.166 40.800 0.057 0.000 1.248 32 D HN -0.623 7.729 8.370 0.082 0.067 0.517 33 P HA 0.074 4.611 4.420 0.196 0.000 0.229 33 P C -0.173 177.123 177.300 -0.007 0.000 1.160 33 P CA 1.394 64.530 63.100 0.060 0.000 0.777 33 P CB 0.607 32.286 31.700 -0.035 0.000 0.814 34 E N -3.864 116.341 120.200 0.008 0.000 2.166 34 E HA -0.092 4.238 4.350 -0.034 0.000 0.192 34 E C 1.070 177.699 176.600 0.048 0.000 0.967 34 E CA 1.782 58.183 56.400 0.002 0.000 0.840 34 E CB -0.018 29.675 29.700 -0.011 0.000 0.795 34 E HN -0.014 8.326 8.360 0.020 0.032 0.470 35 N N -1.450 117.284 118.700 0.057 0.000 2.109 35 N HA -0.088 4.680 4.740 0.047 0.000 0.188 35 N C 0.570 176.133 175.510 0.088 0.000 1.034 35 N CA 1.332 54.418 53.050 0.059 0.000 0.846 35 N CB 0.500 39.014 38.487 0.046 0.000 1.010 35 N HN -0.347 8.065 8.380 0.052 0.000 0.425 36 T N -0.089 114.536 114.554 0.117 0.000 2.724 36 T HA -0.175 4.227 4.350 0.086 0.000 0.324 36 T C -1.617 173.201 174.700 0.197 0.000 1.071 36 T CA 2.403 64.585 62.100 0.137 0.000 1.061 36 T CB 0.787 69.747 68.868 0.154 0.000 0.990 36 T HN -0.018 8.246 8.240 0.116 0.046 0.543 37 T N -2.640 111.999 114.554 0.141 0.000 2.908 37 T HA 0.321 4.959 4.350 0.269 -0.127 0.290 37 T C 0.341 175.086 174.700 0.075 0.000 1.034 37 T CA -3.422 58.775 62.100 0.161 0.000 1.010 37 T CB 3.172 72.093 68.868 0.088 0.000 1.068 37 T HN -0.407 7.875 8.240 0.070 0.000 0.481 38 W N 4.396 125.638 121.300 -0.097 0.000 2.338 38 W HA -0.474 3.697 4.660 -0.815 0.000 0.304 38 W C 0.137 176.519 176.519 -0.228 0.000 1.212 38 W CA 3.471 60.613 57.345 -0.338 0.000 1.264 38 W CB 0.150 29.517 29.460 -0.155 0.000 1.142 38 W HN 0.511 9.047 8.180 0.380 -0.128 0.512 39 A N -1.504 121.170 122.820 -0.244 0.000 1.948 39 A HA -0.495 3.527 4.320 -0.497 0.000 0.220 39 A C 1.861 179.226 177.584 -0.365 0.000 1.177 39 A CA 2.949 54.782 52.037 -0.340 0.000 0.636 39 A CB -0.912 18.005 19.000 -0.139 0.000 0.815 39 A HN 0.288 8.431 8.150 -0.010 0.001 0.449 40 D N -1.363 118.882 120.400 -0.258 0.000 2.144 40 D HA -0.188 4.333 4.640 -0.199 0.000 0.200 40 D C 2.329 178.431 176.300 -0.329 0.000 0.978 40 D CA 3.581 57.447 54.000 -0.224 0.000 0.833 40 D CB 0.213 40.942 40.800 -0.118 0.000 0.961 40 D HN -0.715 7.430 8.370 -0.172 0.122 0.470 41 I N 0.189 120.492 120.570 -0.444 0.000 2.133 41 I HA -0.421 3.526 4.170 -0.372 0.000 0.238 41 I C 1.753 177.445 176.117 -0.709 0.000 1.074 41 I CA 2.155 63.141 61.300 -0.523 0.000 1.342 41 I CB -1.042 36.656 38.000 -0.503 0.000 1.053 41 I HN -0.337 7.508 8.210 -0.440 0.102 0.404 42 E N 0.234 119.719 120.200 -1.192 0.000 2.072 42 E HA -0.556 3.165 4.350 -1.048 0.000 0.218 42 E C 2.176 178.451 176.600 -0.542 0.000 1.051 42 E CA 3.796 59.574 56.400 -1.035 0.000 0.880 42 E CB -0.191 28.831 29.700 -1.129 0.000 0.783 42 E HN 0.523 7.797 8.360 -1.626 0.110 0.473 43 A N -1.338 121.213 122.820 -0.448 0.000 1.869 43 A HA -0.459 3.710 4.320 -0.252 0.000 0.218 43 A C 1.715 179.128 177.584 -0.285 0.000 1.203 43 A CA 3.351 55.210 52.037 -0.297 0.000 0.638 43 A CB -0.689 18.167 19.000 -0.240 0.000 0.831 43 A HN -0.519 7.341 8.150 -0.484 0.000 0.450 44 M N -0.868 118.534 119.600 -0.331 0.000 2.151 44 M HA -0.548 3.758 4.480 -0.290 0.000 0.256 44 M C 2.194 178.240 176.300 -0.423 0.000 1.072 44 M CA 3.772 58.850 55.300 -0.369 0.000 1.090 44 M CB 0.047 32.388 32.600 -0.433 0.000 1.294 44 M HN -0.456 7.625 8.290 -0.348 0.000 0.415 45 V N -1.614 118.038 119.914 -0.437 0.000 2.332 45 V HA -0.661 3.252 4.120 -0.346 0.000 0.248 45 V C 1.933 177.988 176.094 -0.065 0.000 1.055 45 V CA 4.381 66.528 62.300 -0.254 0.000 1.038 45 V CB -0.658 31.071 31.823 -0.156 0.000 0.651 45 V HN 0.431 8.246 8.190 -0.451 0.104 0.450 46 K N -0.509 119.794 120.400 -0.162 0.000 1.965 46 K HA -0.308 3.936 4.320 -0.126 0.000 0.218 46 K C 2.736 179.294 176.600 -0.070 0.000 1.048 46 K CA 3.420 59.632 56.287 -0.124 0.000 0.960 46 K CB -0.167 32.238 32.500 -0.157 0.000 0.732 46 K HN 0.068 7.985 8.250 -0.240 0.189 0.444 47 V N -1.971 117.879 119.914 -0.107 0.000 2.380 47 V HA -0.390 3.695 4.120 -0.060 0.000 0.251 47 V C 2.527 178.575 176.094 -0.077 0.000 1.063 47 V CA 3.691 65.940 62.300 -0.085 0.000 1.055 47 V CB -0.913 30.848 31.823 -0.103 0.000 0.657 47 V HN 0.536 8.536 8.190 -0.145 0.104 0.455 48 S N 2.797 118.427 115.700 -0.116 0.000 2.392 48 S HA -0.261 4.130 4.470 -0.133 0.000 0.232 48 S C 1.072 175.520 174.600 -0.253 0.000 1.041 48 S CA 3.408 61.513 58.200 -0.159 0.000 1.026 48 S CB -0.010 63.082 63.200 -0.180 0.000 0.845 48 S HN 0.634 8.653 8.310 -0.160 0.194 0.465 49 F N -3.372 116.558 119.950 -0.033 0.000 2.661 49 F HA 0.113 4.687 4.527 0.079 0.000 0.306 49 F C -1.765 174.018 175.800 -0.027 0.000 1.094 49 F CA -0.037 57.957 58.000 -0.009 0.000 1.254 49 F CB 1.098 40.003 39.000 -0.157 0.000 1.040 49 F HN -0.578 7.700 8.300 0.166 0.121 0.562 50 D N 0.090 120.534 120.400 0.073 0.000 3.508 50 D HA -0.344 4.297 4.640 0.002 0.000 0.232 50 D C -2.070 174.250 176.300 0.032 0.000 1.131 50 D CA 1.676 55.699 54.000 0.038 0.000 1.040 50 D CB -1.019 39.813 40.800 0.053 0.000 0.879 50 D HN -0.289 7.856 8.370 0.025 0.240 0.407 51 L N -2.025 119.186 121.223 -0.020 0.000 2.393 51 L HA 0.266 4.600 4.340 -0.010 0.000 0.260 51 L C -1.119 175.722 176.870 -0.049 0.000 1.002 51 L CA -1.618 53.194 54.840 -0.046 0.000 0.818 51 L CB 3.784 45.763 42.059 -0.135 0.000 1.369 51 L HN -0.436 7.688 8.230 -0.038 0.084 0.412 52 N N 0.621 119.301 118.700 -0.033 0.000 2.368 52 N HA -0.091 4.626 4.740 -0.038 0.000 0.178 52 N C -1.483 174.002 175.510 -0.042 0.000 1.021 52 N CA 1.366 54.397 53.050 -0.032 0.000 0.875 52 N CB 1.393 39.871 38.487 -0.014 0.000 1.020 52 N HN 0.646 9.014 8.380 -0.019 0.000 0.433 53 T N -5.144 109.388 114.554 -0.037 0.000 2.991 53 T HA 0.140 4.464 4.350 -0.044 0.000 0.303 53 T C -1.753 172.925 174.700 -0.036 0.000 1.015 53 T CA -1.373 60.707 62.100 -0.032 0.000 1.007 53 T CB 2.272 71.135 68.868 -0.009 0.000 1.034 53 T HN -0.512 7.710 8.240 -0.030 0.000 0.446 54 I N -1.645 118.899 120.570 -0.043 0.000 3.074 54 I HA 0.402 4.750 4.170 -0.020 -0.190 0.310 54 I C -1.846 174.293 176.117 0.037 0.000 1.153 54 I CA -2.224 59.054 61.300 -0.036 0.000 0.993 54 I CB 4.025 41.947 38.000 -0.130 0.000 1.237 54 I HN 0.138 8.321 8.210 -0.045 0.000 0.443 55 Q N 1.921 121.777 119.800 0.094 0.000 2.928 55 Q HA 0.211 4.646 4.340 0.159 0.000 0.353 55 Q C -0.389 175.739 176.000 0.213 0.000 0.870 55 Q CA -1.248 54.646 55.803 0.151 0.000 0.963 55 Q CB 0.899 29.707 28.738 0.117 0.000 1.419 55 Q HN 0.241 8.516 8.270 0.100 0.055 0.396 56 I N 1.456 122.168 120.570 0.237 0.000 3.160 56 I HA -0.357 4.107 4.170 0.206 -0.171 0.311 56 I C -0.277 175.993 176.117 0.254 0.000 1.218 56 I CA 2.106 63.572 61.300 0.276 0.000 1.440 56 I CB 0.220 38.476 38.000 0.427 0.000 1.310 56 I HN 0.059 8.402 8.210 0.222 0.000 0.575 57 K N 2.279 122.825 120.400 0.245 0.000 2.588 57 K HA 0.458 4.948 4.320 0.061 -0.134 0.250 57 K C -1.138 175.555 176.600 0.155 0.000 0.972 57 K CA -0.946 55.427 56.287 0.143 0.000 0.821 57 K CB 3.182 35.759 32.500 0.128 0.000 1.249 57 K HN -0.019 8.367 8.250 0.251 0.014 0.442 58 Y N 1.937 122.274 120.300 0.063 0.000 2.420 58 Y HA 0.849 5.665 4.550 0.080 -0.218 0.334 58 Y C -1.622 174.299 175.900 0.035 0.000 1.094 58 Y CA -3.300 54.835 58.100 0.058 0.000 1.126 58 Y CB 2.671 41.158 38.460 0.045 0.000 1.217 58 Y HN 1.139 9.268 8.280 -0.089 0.097 0.462 59 L N 3.611 124.945 121.223 0.185 0.000 2.360 59 L HA 0.055 4.553 4.340 -0.068 -0.199 0.276 59 L C -0.107 176.895 176.870 0.221 0.000 1.121 59 L CA 0.005 54.893 54.840 0.080 0.000 0.845 59 L CB -0.036 42.072 42.059 0.081 0.000 1.143 59 L HN -0.059 8.319 8.230 0.248 0.000 0.452 60 D N 2.913 123.356 120.400 0.072 0.000 2.376 60 D HA 0.082 4.999 4.640 0.462 0.000 0.281 60 D C 1.210 177.575 176.300 0.107 0.000 1.215 60 D CA -0.595 53.522 54.000 0.194 0.000 1.062 60 D CB 1.592 42.442 40.800 0.083 0.000 1.124 60 D HN -0.549 7.776 8.370 -0.076 0.000 0.550 61 E N -0.745 119.501 120.200 0.077 0.000 2.445 61 E HA -0.027 4.349 4.350 0.044 0.000 0.189 61 E C -0.519 176.095 176.600 0.024 0.000 1.069 61 E CA 1.773 58.198 56.400 0.042 0.000 0.871 61 E CB -0.218 29.500 29.700 0.030 0.000 0.991 61 E HN 0.387 8.796 8.360 0.083 0.000 0.481 62 E N -3.558 116.653 120.200 0.018 0.000 2.601 62 E HA 0.092 4.445 4.350 0.005 0.000 0.219 62 E C -0.749 175.850 176.600 -0.001 0.000 0.964 62 E CA -0.519 55.883 56.400 0.003 0.000 1.050 62 E CB -0.355 29.340 29.700 -0.007 0.000 1.068 62 E HN -0.277 7.996 8.360 0.021 0.100 0.496 63 N N -2.064 116.640 118.700 0.007 0.000 2.829 63 N HA -0.436 4.316 4.740 0.020 0.000 0.250 63 N C -2.222 173.279 175.510 -0.014 0.000 1.090 63 N CA 1.292 54.346 53.050 0.006 0.000 0.781 63 N CB -0.367 38.124 38.487 0.007 0.000 1.124 63 N HN -0.511 7.777 8.380 0.019 0.104 0.559 64 E N -1.691 118.486 120.200 -0.039 0.000 2.151 64 E HA 0.194 4.513 4.350 -0.052 0.000 0.275 64 E C -0.911 175.609 176.600 -0.133 0.000 0.936 64 E CA -1.794 54.563 56.400 -0.071 0.000 0.777 64 E CB 1.836 31.492 29.700 -0.073 0.000 1.108 64 E HN -0.279 8.035 8.360 -0.038 0.024 0.401 65 E N 5.130 125.260 120.200 -0.116 0.000 2.480 65 E HA -0.266 4.105 4.350 -0.153 -0.113 0.258 65 E C -1.288 175.150 176.600 -0.269 0.000 0.984 65 E CA 1.069 57.377 56.400 -0.154 0.000 0.930 65 E CB 0.358 30.012 29.700 -0.076 0.000 0.936 65 E HN 0.358 8.671 8.360 -0.078 0.000 0.466 66 V N 7.291 126.904 119.914 -0.502 0.000 2.444 66 V HA 0.192 4.096 4.120 -0.361 0.000 0.294 66 V C -1.165 174.684 176.094 -0.407 0.000 1.022 66 V CA -1.618 60.318 62.300 -0.607 0.000 0.850 66 V CB 1.886 33.042 31.823 -1.111 0.000 0.992 66 V HN 1.024 8.777 8.190 -0.613 0.069 0.426 67 S N 6.897 122.484 115.700 -0.189 0.000 2.537 67 S HA 0.313 4.971 4.470 -0.012 -0.194 0.275 67 S C -0.507 174.037 174.600 -0.093 0.000 1.272 67 S CA -1.106 57.054 58.200 -0.066 0.000 1.050 67 S CB 0.968 64.158 63.200 -0.017 0.000 0.961 67 S HN 0.354 8.562 8.310 -0.170 0.000 0.496 68 I N 2.832 123.299 120.570 -0.171 0.000 2.312 68 I HA -0.032 4.058 4.170 -0.346 -0.128 0.290 68 I C -0.987 174.960 176.117 -0.283 0.000 1.008 68 I CA -0.378 60.597 61.300 -0.542 0.000 1.226 68 I CB 0.710 37.866 38.000 -1.408 0.000 1.371 68 I HN -0.044 8.115 8.210 -0.086 0.000 0.468 69 N N 6.886 125.516 118.700 -0.116 0.000 2.365 69 N HA 0.193 5.211 4.740 0.463 0.000 0.257 69 N C -1.485 174.116 175.510 0.151 0.000 1.287 69 N CA -0.449 52.702 53.050 0.168 0.000 0.882 69 N CB 1.943 40.496 38.487 0.111 0.000 1.250 69 N HN 0.936 9.743 8.380 -0.152 -0.518 0.507 70 S N -1.680 114.040 115.700 0.034 0.000 2.627 70 S HA 0.141 4.752 4.470 0.235 0.000 0.268 70 S C -1.152 173.500 174.600 0.086 0.000 1.130 70 S CA -0.354 57.917 58.200 0.117 0.000 0.819 70 S CB 1.539 64.775 63.200 0.059 0.000 1.100 70 S HN -0.782 7.280 8.310 -0.322 0.055 0.465 71 Q N 3.813 123.716 119.800 0.172 0.000 2.020 71 Q HA -0.175 4.372 4.340 0.345 0.000 0.202 71 Q C 1.560 177.638 176.000 0.130 0.000 0.982 71 Q CA 3.963 59.894 55.803 0.214 0.000 0.838 71 Q CB -0.164 28.684 28.738 0.183 0.000 0.899 71 Q HN 0.592 8.958 8.270 0.161 0.000 0.423 72 G N -1.570 107.271 108.800 0.069 0.000 2.505 72 G HA2 -0.419 3.556 3.960 0.026 0.000 0.220 72 G HA3 -0.419 3.555 3.960 0.023 0.000 0.220 72 G C 1.022 175.923 174.900 0.003 0.000 1.145 72 G CA 2.220 47.338 45.100 0.029 0.000 0.761 72 G HN -0.224 8.107 8.290 0.069 0.000 0.571 73 E N 0.894 121.082 120.200 -0.019 0.000 2.058 73 E HA -0.375 3.968 4.350 -0.011 0.000 0.194 73 E C 1.841 178.403 176.600 -0.063 0.000 0.997 73 E CA 3.132 59.501 56.400 -0.051 0.000 0.801 73 E CB -0.111 29.513 29.700 -0.127 0.000 0.746 73 E HN -0.164 8.185 8.360 -0.019 -0.000 0.450 74 Y N 0.319 120.459 120.300 -0.266 0.000 2.133 74 Y HA -0.378 3.947 4.550 -0.375 0.000 0.287 74 Y C 1.773 177.589 175.900 -0.140 0.000 1.134 74 Y CA 1.655 59.603 58.100 -0.253 0.000 1.133 74 Y CB -0.290 38.110 38.460 -0.099 0.000 0.987 74 Y HN -0.799 7.393 8.280 -0.003 0.086 0.502 75 E N -0.903 119.190 120.200 -0.177 0.000 2.055 75 E HA -0.568 3.548 4.350 -0.391 0.000 0.209 75 E C 2.612 179.079 176.600 -0.222 0.000 1.036 75 E CA 3.732 59.988 56.400 -0.240 0.000 0.849 75 E CB -0.500 29.149 29.700 -0.085 0.000 0.767 75 E HN 0.359 8.617 8.360 0.007 0.106 0.461 76 E N -1.479 118.642 120.200 -0.132 0.000 2.048 76 E HA -0.393 3.909 4.350 -0.079 0.000 0.202 76 E C 2.313 178.792 176.600 -0.202 0.000 1.021 76 E CA 2.951 59.286 56.400 -0.109 0.000 0.825 76 E CB -0.425 29.251 29.700 -0.040 0.000 0.756 76 E HN -0.536 7.772 8.360 -0.086 0.000 0.454 77 A N -0.671 121.960 122.820 -0.314 0.000 1.927 77 A HA -0.328 3.563 4.320 -0.715 0.000 0.220 77 A C 2.311 179.627 177.584 -0.447 0.000 1.185 77 A CA 3.110 54.764 52.037 -0.637 0.000 0.639 77 A CB -0.715 17.675 19.000 -1.016 0.000 0.820 77 A HN -0.455 7.548 8.150 -0.246 0.000 0.451 78 L N -2.940 118.036 121.223 -0.411 0.000 2.093 78 L HA -0.457 3.709 4.340 -0.291 0.000 0.208 78 L C 2.395 179.120 176.870 -0.241 0.000 1.085 78 L CA 2.901 57.532 54.840 -0.349 0.000 0.755 78 L CB -0.314 41.440 42.059 -0.507 0.000 0.904 78 L HN 0.512 8.263 8.230 -0.462 0.202 0.435 79 K N -1.238 119.036 120.400 -0.209 0.000 2.057 79 K HA -0.303 3.872 4.320 -0.243 0.000 0.207 79 K C 2.749 179.194 176.600 -0.259 0.000 1.049 79 K CA 3.149 59.318 56.287 -0.197 0.000 0.931 79 K CB -0.203 32.263 32.500 -0.056 0.000 0.714 79 K HN -0.009 7.992 8.250 -0.211 0.123 0.440 80 M N -0.433 119.049 119.600 -0.197 0.000 2.132 80 M HA -0.365 4.036 4.480 -0.131 0.000 0.263 80 M C 1.074 177.284 176.300 -0.149 0.000 1.065 80 M CA 3.152 58.362 55.300 -0.150 0.000 1.122 80 M CB 0.111 32.646 32.600 -0.109 0.000 1.365 80 M HN 0.091 8.172 8.290 -0.204 0.086 0.411 81 A N -0.458 122.261 122.820 -0.168 0.000 1.927 81 A HA -0.282 4.102 4.320 -0.082 -0.114 0.220 81 A C 1.761 179.276 177.584 -0.115 0.000 1.185 81 A CA 3.076 55.042 52.037 -0.118 0.000 0.639 81 A CB -0.838 18.096 19.000 -0.111 0.000 0.820 81 A HN 0.183 8.205 8.150 -0.213 0.000 0.451 82 V N -3.202 116.605 119.914 -0.179 0.000 2.392 82 V HA -0.598 3.448 4.120 -0.123 0.000 0.249 82 V C 1.702 177.705 176.094 -0.152 0.000 1.059 82 V CA 4.620 66.803 62.300 -0.195 0.000 1.051 82 V CB -0.294 31.291 31.823 -0.398 0.000 0.658 82 V HN -0.616 7.439 8.190 -0.228 -0.002 0.455 83 K N -2.266 118.040 120.400 -0.155 0.000 2.026 83 K HA -0.339 3.924 4.320 -0.096 0.000 0.208 83 K C 2.064 178.630 176.600 -0.057 0.000 1.048 83 K CA 2.525 58.754 56.287 -0.098 0.000 0.929 83 K CB -0.491 31.959 32.500 -0.083 0.000 0.713 83 K HN -0.133 7.871 8.250 -0.183 0.136 0.439 84 Q N -2.990 116.780 119.800 -0.050 0.000 1.942 84 Q HA -0.195 4.135 4.340 -0.016 0.000 0.203 84 Q C 1.558 177.545 176.000 -0.022 0.000 0.987 84 Q CA 2.098 57.886 55.803 -0.025 0.000 0.844 84 Q CB 0.831 29.561 28.738 -0.013 0.000 0.911 84 Q HN -0.516 7.638 8.270 -0.062 0.079 0.423 85 G N -4.136 104.648 108.800 -0.025 0.000 4.665 85 G HA2 0.065 4.013 3.960 -0.020 0.000 0.227 85 G HA3 0.065 4.019 3.960 -0.009 0.000 0.227 85 G C -1.832 173.060 174.900 -0.014 0.000 2.385 85 G CA 0.130 45.220 45.100 -0.017 0.000 0.869 85 G HN -0.133 8.137 8.290 -0.033 0.000 0.344 86 N N -4.448 114.237 118.700 -0.026 0.000 2.815 86 N HA -0.420 4.301 4.740 -0.032 0.000 0.249 86 N C -2.019 173.491 175.510 -0.000 0.000 1.114 86 N CA 1.165 54.205 53.050 -0.016 0.000 0.717 86 N CB -1.097 37.389 38.487 -0.001 0.000 1.074 86 N HN -0.125 8.227 8.380 -0.046 0.000 0.555 87 Q N -6.021 113.777 119.800 -0.004 0.000 2.462 87 Q HA 0.654 5.154 4.340 0.032 -0.141 0.285 87 Q C -2.403 173.606 176.000 0.014 0.000 1.035 87 Q CA -1.084 54.730 55.803 0.018 0.000 0.799 87 Q CB 3.999 32.750 28.738 0.022 0.000 1.452 87 Q HN -0.640 7.610 8.270 -0.019 0.009 0.404 88 L N -0.958 120.292 121.223 0.044 0.000 2.464 88 L HA 0.398 4.758 4.340 0.035 0.000 0.266 88 L C -2.086 174.847 176.870 0.105 0.000 0.965 88 L CA -0.943 53.927 54.840 0.050 0.000 0.833 88 L CB 4.648 46.709 42.059 0.003 0.000 1.296 88 L HN 1.009 9.180 8.230 0.068 0.100 0.405 89 Q N 6.748 126.623 119.800 0.124 0.000 2.406 89 Q HA 0.165 4.686 4.340 0.123 -0.107 0.242 89 Q C -1.264 174.851 176.000 0.193 0.000 1.036 89 Q CA -0.438 55.448 55.803 0.138 0.000 0.904 89 Q CB -0.193 28.611 28.738 0.110 0.000 1.244 89 Q HN 0.623 8.967 8.270 0.123 0.000 0.478 90 M N 4.956 124.677 119.600 0.202 0.000 2.472 90 M HA 0.258 5.036 4.480 0.269 -0.136 0.331 90 M C -1.000 175.403 176.300 0.173 0.000 1.170 90 M CA -0.341 55.099 55.300 0.234 0.000 1.009 90 M CB 3.258 36.025 32.600 0.278 0.000 1.672 90 M HN 1.255 9.532 8.290 0.188 0.126 0.453 91 Q N 1.886 121.781 119.800 0.159 0.000 2.309 91 Q HA 0.367 4.934 4.340 0.031 -0.209 0.270 91 Q C -1.252 174.748 176.000 -0.001 0.000 1.023 91 Q CA -1.219 54.620 55.803 0.060 0.000 0.758 91 Q CB 3.125 31.911 28.738 0.079 0.000 1.247 91 Q HN 0.925 9.235 8.270 0.199 0.079 0.455 92 V N 3.789 123.631 119.914 -0.119 0.000 2.637 92 V HA -0.238 3.849 4.120 -0.055 0.000 0.296 92 V C -1.550 174.377 176.094 -0.279 0.000 1.046 92 V CA 0.885 63.078 62.300 -0.178 0.000 1.066 92 V CB 1.039 32.598 31.823 -0.439 0.000 0.968 92 V HN 0.341 8.354 8.190 -0.113 0.109 0.483 93 H N 5.050 124.128 119.070 0.013 0.000 2.917 93 H HA 0.148 4.774 4.556 0.116 0.000 0.279 93 H C -1.035 174.310 175.328 0.028 0.000 1.211 93 H CA -1.677 54.405 56.048 0.057 0.000 1.534 93 H CB 1.204 30.995 29.762 0.048 0.000 1.581 93 H HN -0.043 8.273 8.280 0.059 0.000 0.510 94 E N 4.584 124.863 120.200 0.132 0.000 2.694 94 E HA -0.372 4.116 4.350 -0.007 -0.141 0.250 94 E C 0.053 176.705 176.600 0.087 0.000 0.963 94 E CA 1.793 58.240 56.400 0.078 0.000 0.949 94 E CB -0.114 29.668 29.700 0.137 0.000 0.911 94 E HN 0.339 8.820 8.360 0.201 0.000 0.500 95 G N 6.192 115.023 108.800 0.051 0.000 2.605 95 G HA2 -0.072 3.921 3.960 0.055 0.000 0.215 95 G HA3 -0.072 3.908 3.960 0.034 0.000 0.215 95 G C -0.877 174.047 174.900 0.040 0.000 1.279 95 G CA 0.367 45.494 45.100 0.045 0.000 0.831 95 G HN 0.530 8.755 8.290 0.024 0.079 0.560 96 S N -1.485 114.232 115.700 0.028 0.000 2.596 96 S HA -0.008 4.482 4.470 0.033 0.000 0.305 96 S C -2.142 172.469 174.600 0.018 0.000 1.086 96 S CA 0.004 58.219 58.200 0.026 0.000 0.909 96 S CB 0.689 63.903 63.200 0.022 0.000 1.106 96 S HN -0.602 7.720 8.310 0.020 0.000 0.450 97 G N 3.766 112.578 108.800 0.020 0.000 2.657 97 G HA2 0.080 4.047 3.960 0.011 0.000 0.303 97 G HA3 0.080 4.047 3.960 0.010 0.000 0.303 97 G C -2.431 172.480 174.900 0.019 0.000 1.457 97 G CA -0.212 44.897 45.100 0.015 0.000 0.982 97 G HN -0.264 8.042 8.290 0.027 0.000 0.583 98 P HA 0.139 4.570 4.420 0.019 0.000 0.212 98 P C -0.429 176.881 177.300 0.017 0.000 1.179 98 P CA 0.082 63.192 63.100 0.016 0.000 0.898 98 P CB 0.645 32.352 31.700 0.012 0.000 0.775 99 S N -0.044 115.663 115.700 0.012 0.000 2.642 99 S HA -0.271 4.206 4.470 0.011 0.000 0.308 99 S C -0.785 173.825 174.600 0.015 0.000 1.255 99 S CA 0.476 58.682 58.200 0.011 0.000 1.057 99 S CB 0.323 63.526 63.200 0.005 0.000 0.785 99 S HN -0.213 8.102 8.310 0.009 0.000 0.500 100 S N 3.522 119.233 115.700 0.019 0.000 3.547 100 S HA -0.186 4.300 4.470 0.027 0.000 0.832 100 S C -1.236 173.388 174.600 0.039 0.000 1.254 100 S CA 0.987 59.203 58.200 0.027 0.000 0.991 100 S CB 0.289 63.502 63.200 0.023 0.000 0.544 100 S HN 0.362 8.682 8.310 0.016 0.000 0.369 101 G N 0.000 108.832 108.800 0.054 0.000 5.446 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 4.001 3.960 0.068 0.000 0.244 101 G CA 0.000 45.143 45.100 0.072 0.000 0.502 101 G HN 0.000 8.322 8.290 0.054 0.000 0.925