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 2djt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQAS GHFSVELVRG YAGFGLTLGG GRDVAGDTPL AVRGLLKDGP DATA SEQUENCE AQRCGRLEVG DLVLHINGES TQGLTHAQAV ERIRAGGPQL HLVIRRPLSG DATA SEQUENCE PSSG 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 3.953 3.960 -0.011 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 S N 0.067 115.761 115.700 -0.009 0.000 2.541 2 S HA 0.346 4.813 4.470 -0.006 0.000 0.271 2 S C 0.279 174.875 174.600 -0.008 0.000 1.133 2 S CA -0.558 57.637 58.200 -0.007 0.000 0.876 2 S CB 2.464 65.660 63.200 -0.006 0.000 1.105 2 S HN -0.062 8.241 8.310 -0.011 0.000 0.470 3 S N 1.942 117.639 115.700 -0.006 0.000 2.348 3 S HA -0.074 4.391 4.470 -0.007 0.000 0.221 3 S C 0.252 174.850 174.600 -0.003 0.000 1.033 3 S CA 0.689 58.886 58.200 -0.005 0.000 1.010 3 S CB 0.279 63.477 63.200 -0.003 0.000 0.891 3 S HN 0.356 8.664 8.310 -0.005 0.000 0.442 4 G N -0.607 108.193 108.800 -0.001 0.000 2.728 4 G HA2 -0.235 3.726 3.960 0.001 0.000 0.294 4 G HA3 -0.235 3.726 3.960 0.001 0.000 0.294 4 G C -1.675 173.228 174.900 0.006 0.000 1.342 4 G CA -0.796 44.305 45.100 0.001 0.000 0.866 4 G HN -0.160 8.129 8.290 -0.001 0.000 0.534 5 S N -0.728 114.977 115.700 0.009 0.000 2.572 5 S HA 0.274 4.751 4.470 0.012 0.000 0.274 5 S C -1.053 173.559 174.600 0.019 0.000 1.150 5 S CA -0.222 57.985 58.200 0.013 0.000 0.944 5 S CB 1.263 64.469 63.200 0.010 0.000 1.071 5 S HN 0.081 8.396 8.310 0.009 0.000 0.479 6 S N 2.523 118.236 115.700 0.023 0.000 2.664 6 S HA 0.393 4.887 4.470 0.039 0.000 0.304 6 S C 0.167 174.779 174.600 0.020 0.000 1.099 6 S CA -0.401 57.818 58.200 0.031 0.000 1.003 6 S CB 0.565 63.789 63.200 0.040 0.000 1.092 6 S HN 0.117 8.439 8.310 0.019 0.000 0.525 7 G N 0.377 109.187 108.800 0.017 0.000 2.557 7 G HA2 0.015 3.979 3.960 0.007 0.000 0.302 7 G HA3 0.015 3.978 3.960 0.005 0.000 0.302 7 G C -0.381 174.513 174.900 -0.010 0.000 1.311 7 G CA -0.197 44.906 45.100 0.005 0.000 1.030 7 G HN 0.085 8.391 8.290 0.027 0.000 0.509 8 Q N -0.936 118.856 119.800 -0.013 0.000 2.200 8 Q HA -0.056 4.274 4.340 -0.016 0.000 0.197 8 Q C 1.824 177.804 176.000 -0.033 0.000 0.953 8 Q CA 1.278 57.070 55.803 -0.017 0.000 0.851 8 Q CB 0.070 28.803 28.738 -0.009 0.000 0.938 8 Q HN 0.166 8.432 8.270 -0.007 0.000 0.488 9 A N 2.459 125.261 122.820 -0.030 0.000 2.840 9 A HA 0.163 4.462 4.320 -0.036 0.000 0.269 9 A C -0.040 177.502 177.584 -0.071 0.000 1.439 9 A CA -0.575 51.440 52.037 -0.036 0.000 1.083 9 A CB -1.935 17.056 19.000 -0.016 0.000 1.019 9 A HN 0.219 8.358 8.150 -0.019 0.000 0.607 10 S N -0.671 114.946 115.700 -0.138 0.000 2.392 10 S HA -0.330 4.021 4.470 -0.197 0.000 0.232 10 S C 1.675 176.030 174.600 -0.407 0.000 1.041 10 S CA 1.891 59.892 58.200 -0.330 0.000 1.026 10 S CB 0.284 63.180 63.200 -0.506 0.000 0.845 10 S HN -0.446 7.682 8.310 -0.111 0.116 0.465 11 G N 1.225 109.893 108.800 -0.220 0.000 2.640 11 G HA2 -0.444 3.511 3.960 -0.009 0.000 0.226 11 G HA3 -0.444 3.510 3.960 -0.011 0.000 0.226 11 G C -1.195 173.704 174.900 -0.001 0.000 1.222 11 G CA 0.611 45.671 45.100 -0.065 0.000 0.729 11 G HN 0.517 8.693 8.290 -0.163 0.016 0.516 12 H N 1.566 120.675 119.070 0.064 0.000 2.511 12 H HA 0.167 4.708 4.556 -0.024 0.000 0.346 12 H C -1.184 174.185 175.328 0.068 0.000 1.128 12 H CA -1.368 54.681 56.048 0.002 0.000 1.342 12 H CB 0.012 29.739 29.762 -0.059 0.000 1.470 12 H HN -0.694 6.977 8.280 -0.845 0.103 0.546 13 F N -1.996 118.003 119.950 0.081 0.000 2.598 13 F HA 0.407 4.946 4.527 0.020 0.000 0.327 13 F C -1.840 173.957 175.800 -0.004 0.000 1.057 13 F CA -2.104 55.910 58.000 0.024 0.000 0.957 13 F CB 2.465 41.460 39.000 -0.008 0.000 1.278 13 F HN 0.059 8.066 8.300 -0.489 0.000 0.484 14 S N -1.666 114.117 115.700 0.139 0.000 2.681 14 S HA 0.732 5.200 4.470 -0.318 -0.189 0.299 14 S C -0.741 173.866 174.600 0.011 0.000 1.113 14 S CA -1.787 56.336 58.200 -0.128 0.000 1.013 14 S CB 2.617 65.698 63.200 -0.198 0.000 1.076 14 S HN 0.054 8.515 8.310 0.251 0.000 0.534 15 V N 1.235 121.049 119.914 -0.167 0.000 2.407 15 V HA 0.184 4.343 4.120 0.065 0.000 0.291 15 V C -1.771 174.286 176.094 -0.061 0.000 1.018 15 V CA -0.418 61.858 62.300 -0.040 0.000 0.842 15 V CB 2.035 33.832 31.823 -0.043 0.000 0.996 15 V HN -0.079 7.861 8.190 -0.417 0.000 0.426 16 E N 7.829 128.040 120.200 0.018 0.000 2.145 16 E HA 0.717 5.364 4.350 0.042 -0.272 0.270 16 E C -1.345 175.275 176.600 0.034 0.000 0.906 16 E CA -1.468 54.960 56.400 0.046 0.000 0.761 16 E CB 1.716 31.474 29.700 0.097 0.000 1.116 16 E HN 0.274 8.658 8.360 0.041 0.000 0.408 17 L N 4.241 125.473 121.223 0.014 0.000 2.359 17 L HA 0.348 4.767 4.340 0.132 0.000 0.256 17 L C -2.165 174.917 176.870 0.354 0.000 1.026 17 L CA -1.323 53.590 54.840 0.122 0.000 0.828 17 L CB 4.350 46.429 42.059 0.033 0.000 1.406 17 L HN -0.229 7.978 8.230 -0.037 0.000 0.413 18 V N -0.459 119.706 119.914 0.419 0.000 2.384 18 V HA 0.256 4.592 4.120 0.360 0.000 0.287 18 V C 0.148 176.344 176.094 0.169 0.000 1.020 18 V CA -2.233 60.265 62.300 0.331 0.000 0.850 18 V CB 1.182 33.095 31.823 0.150 0.000 0.987 18 V HN 0.091 8.476 8.190 0.325 0.000 0.436 19 R N 8.470 128.857 120.500 -0.189 0.000 2.976 19 R HA -0.351 2.955 4.340 -1.724 0.000 0.354 19 R C 0.479 176.591 176.300 -0.313 0.000 0.794 19 R CA 1.203 56.852 56.100 -0.753 0.000 1.085 19 R CB -0.418 29.563 30.300 -0.532 0.000 0.896 19 R HN -0.193 8.099 8.270 0.037 0.000 0.393 20 G N 5.907 114.557 108.800 -0.251 0.000 2.505 20 G HA2 -0.166 3.788 3.960 -0.011 0.000 0.214 20 G HA3 -0.166 3.796 3.960 0.004 0.000 0.214 20 G C -1.105 173.814 174.900 0.031 0.000 1.237 20 G CA 1.094 46.167 45.100 -0.045 0.000 0.802 20 G HN 0.264 8.330 8.290 -0.372 0.000 0.549 21 Y N 0.121 120.340 120.300 -0.135 0.000 2.287 21 Y HA 0.018 4.509 4.550 -0.098 0.000 0.321 21 Y C -1.796 174.044 175.900 -0.100 0.000 1.173 21 Y CA 0.253 58.294 58.100 -0.098 0.000 1.124 21 Y CB 1.108 39.535 38.460 -0.056 0.000 1.201 21 Y HN -0.691 7.585 8.280 -0.007 0.000 0.421 22 A N 5.889 128.335 122.820 -0.624 0.000 2.610 22 A HA -0.274 3.799 4.320 -0.413 0.000 0.299 22 A C -0.835 176.567 177.584 -0.302 0.000 1.487 22 A CA 0.515 52.223 52.037 -0.549 0.000 0.743 22 A CB -1.509 16.994 19.000 -0.829 0.000 1.070 22 A HN 0.306 8.171 8.150 -0.476 0.000 0.439 23 G N -3.716 104.914 108.800 -0.283 0.000 2.373 23 G HA2 -0.178 3.676 3.960 -0.176 0.000 0.634 23 G HA3 -0.178 3.730 3.960 -0.087 0.000 0.634 23 G C -1.380 173.336 174.900 -0.308 0.000 1.267 23 G CA -0.548 44.430 45.100 -0.203 0.000 1.008 23 G HN -0.412 7.671 8.290 -0.346 0.000 0.497 24 F N 0.781 120.742 119.950 0.018 0.000 2.727 24 F HA 0.226 4.776 4.527 0.039 0.000 0.302 24 F C 0.111 175.936 175.800 0.041 0.000 1.107 24 F CA -0.079 57.941 58.000 0.033 0.000 1.277 24 F CB 1.380 40.397 39.000 0.030 0.000 1.079 24 F HN 0.316 8.743 8.300 0.211 0.000 0.594 25 G N -1.104 107.808 108.800 0.187 0.000 2.160 25 G HA2 -0.399 3.624 3.960 0.105 0.000 0.244 25 G HA3 -0.399 3.634 3.960 0.122 0.000 0.244 25 G C -1.439 173.536 174.900 0.125 0.000 1.022 25 G CA 0.033 45.212 45.100 0.132 0.000 0.741 25 G HN -0.020 8.368 8.290 0.164 0.000 0.508 26 L N -1.143 120.163 121.223 0.139 0.000 2.322 26 L HA 0.595 4.984 4.340 0.082 0.000 0.281 26 L C -0.837 176.083 176.870 0.083 0.000 1.014 26 L CA -0.767 54.132 54.840 0.097 0.000 0.815 26 L CB 2.628 44.734 42.059 0.078 0.000 1.247 26 L HN -0.586 7.728 8.230 0.177 0.022 0.421 27 T N 7.477 122.071 114.554 0.066 0.000 2.887 27 T HA 0.352 4.755 4.350 0.089 0.000 0.288 27 T C -1.418 173.313 174.700 0.052 0.000 1.021 27 T CA -0.758 61.383 62.100 0.068 0.000 1.000 27 T CB 2.447 71.348 68.868 0.056 0.000 1.034 27 T HN 0.019 8.293 8.240 0.057 0.000 0.467 28 L N 3.062 124.325 121.223 0.065 0.000 2.346 28 L HA 0.167 4.515 4.340 0.013 0.000 0.274 28 L C -1.013 175.825 176.870 -0.053 0.000 1.007 28 L CA -0.764 54.092 54.840 0.027 0.000 0.818 28 L CB 3.398 45.502 42.059 0.075 0.000 1.284 28 L HN 0.401 8.698 8.230 0.111 0.000 0.424 29 G N 0.324 109.084 108.800 -0.067 0.000 2.470 29 G HA2 0.492 4.356 3.960 -0.161 0.000 0.320 29 G HA3 0.492 4.409 3.960 -0.071 0.000 0.320 29 G C -1.319 173.516 174.900 -0.109 0.000 1.245 29 G CA -0.849 44.187 45.100 -0.106 0.000 0.935 29 G HN 0.236 8.502 8.290 -0.040 0.000 0.476 30 G N 2.693 111.405 108.800 -0.148 0.000 2.754 30 G HA2 -0.316 3.588 3.960 -0.094 0.000 0.241 30 G HA3 -0.316 3.600 3.960 -0.073 0.000 0.241 30 G C -1.110 173.727 174.900 -0.105 0.000 1.281 30 G CA -0.547 44.489 45.100 -0.105 0.000 0.971 30 G HN 0.173 8.346 8.290 -0.194 0.000 0.569 31 G N 0.491 109.259 108.800 -0.053 0.000 2.725 31 G HA2 -0.380 3.690 3.960 -0.012 0.000 0.220 31 G HA3 -0.380 3.584 3.960 0.007 0.000 0.220 31 G C -0.995 173.903 174.900 -0.004 0.000 1.357 31 G CA -0.661 44.429 45.100 -0.016 0.000 0.866 31 G HN -0.006 8.255 8.290 -0.047 0.000 0.548 32 R N 3.179 123.690 120.500 0.019 0.000 2.220 32 R HA 0.108 4.451 4.340 0.005 0.000 0.340 32 R C -1.227 175.090 176.300 0.029 0.000 1.076 32 R CA -0.418 55.692 56.100 0.017 0.000 0.920 32 R CB -0.606 29.704 30.300 0.016 0.000 1.062 32 R HN 0.306 8.595 8.270 0.033 0.000 0.469 33 D N 4.205 124.615 120.400 0.016 0.000 2.457 33 D HA 0.349 5.011 4.640 0.036 0.000 0.240 33 D C 0.813 177.121 176.300 0.013 0.000 1.041 33 D CA -1.170 52.842 54.000 0.021 0.000 0.861 33 D CB 3.251 44.057 40.800 0.010 0.000 1.394 33 D HN 0.435 8.808 8.370 0.005 0.000 0.473 34 V N -3.512 116.411 119.914 0.015 0.000 3.026 34 V HA -0.247 3.878 4.120 0.008 0.000 0.265 34 V C 0.085 176.183 176.094 0.006 0.000 1.121 34 V CA 2.413 64.719 62.300 0.010 0.000 1.142 34 V CB -0.292 31.538 31.823 0.011 0.000 0.730 34 V HN 0.313 8.516 8.190 0.022 0.000 0.503 35 A N -1.596 121.227 122.820 0.004 0.000 2.460 35 A HA 0.357 4.677 4.320 0.001 0.000 0.258 35 A C -0.911 176.670 177.584 -0.004 0.000 1.300 35 A CA -0.513 51.524 52.037 0.000 0.000 0.913 35 A CB -0.274 18.726 19.000 -0.000 0.000 1.031 35 A HN 0.030 8.116 8.150 0.006 0.068 0.512 36 G N -1.120 107.677 108.800 -0.004 0.000 2.352 36 G HA2 -0.160 3.796 3.960 -0.006 0.000 0.303 36 G HA3 -0.160 3.794 3.960 -0.010 0.000 0.303 36 G C -3.533 171.363 174.900 -0.007 0.000 1.593 36 G CA -0.204 44.892 45.100 -0.007 0.000 0.963 36 G HN -0.194 7.911 8.290 -0.000 0.185 0.685 37 D N -0.303 120.092 120.400 -0.008 0.000 2.441 37 D HA 0.235 4.871 4.640 -0.007 0.000 0.231 37 D C -1.139 175.152 176.300 -0.014 0.000 1.073 37 D CA -1.800 52.195 54.000 -0.009 0.000 0.850 37 D CB 0.868 41.663 40.800 -0.007 0.000 1.062 37 D HN -0.078 8.287 8.370 -0.008 0.000 0.524 38 T N -0.103 114.440 114.554 -0.018 0.000 2.893 38 T HA 0.408 4.745 4.350 -0.022 0.000 0.291 38 T C -2.489 172.195 174.700 -0.027 0.000 1.028 38 T CA -3.491 58.595 62.100 -0.024 0.000 0.995 38 T CB 1.046 69.896 68.868 -0.030 0.000 1.051 38 T HN 0.131 8.261 8.240 -0.017 0.100 0.470 39 P HA 0.040 4.436 4.420 -0.040 0.000 0.270 39 P C -0.467 176.809 177.300 -0.039 0.000 1.242 39 P CA -0.449 62.629 63.100 -0.038 0.000 0.768 39 P CB 0.365 32.041 31.700 -0.040 0.000 0.820 40 L N 5.007 126.207 121.223 -0.038 0.000 2.615 40 L HA -0.318 4.004 4.340 -0.030 0.000 0.284 40 L C -0.629 176.217 176.870 -0.039 0.000 1.237 40 L CA 0.848 55.669 54.840 -0.032 0.000 0.905 40 L CB 0.110 42.156 42.059 -0.020 0.000 1.149 40 L HN 0.385 8.593 8.230 -0.037 0.000 0.499 41 A N 3.560 126.361 122.820 -0.032 0.000 2.513 41 A HA 0.629 5.068 4.320 -0.031 -0.137 0.296 41 A C -1.028 176.546 177.584 -0.016 0.000 1.052 41 A CA -1.145 50.876 52.037 -0.026 0.000 0.714 41 A CB 3.561 22.547 19.000 -0.024 0.000 1.279 41 A HN -0.216 7.914 8.150 -0.033 0.000 0.397 42 V N 3.821 123.731 119.914 -0.007 0.000 2.902 42 V HA -0.291 3.970 4.120 0.008 -0.136 0.297 42 V C 0.671 176.766 176.094 0.002 0.000 1.230 42 V CA 1.672 63.974 62.300 0.005 0.000 1.344 42 V CB -0.419 31.413 31.823 0.015 0.000 0.889 42 V HN 0.139 8.323 8.190 -0.009 0.000 0.515 43 R N 8.464 128.967 120.500 0.006 0.000 2.055 43 R HA 0.145 4.482 4.340 -0.004 0.000 0.190 43 R C -0.436 175.871 176.300 0.011 0.000 1.443 43 R CA 0.103 56.203 56.100 0.001 0.000 1.188 43 R CB 2.660 32.955 30.300 -0.009 0.000 1.068 43 R HN 0.472 8.653 8.270 0.013 0.097 0.475 44 G N -1.867 106.944 108.800 0.019 0.000 2.453 44 G HA2 0.225 4.197 3.960 0.020 0.000 0.323 44 G HA3 0.225 4.200 3.960 0.025 0.000 0.323 44 G C -2.521 172.399 174.900 0.034 0.000 1.198 44 G CA -1.162 43.952 45.100 0.024 0.000 0.959 44 G HN -0.504 7.799 8.290 0.022 0.000 0.482 45 L N 1.984 123.227 121.223 0.034 0.000 2.345 45 L HA 0.298 4.668 4.340 0.050 0.000 0.274 45 L C -0.390 176.507 176.870 0.045 0.000 0.999 45 L CA -1.350 53.515 54.840 0.043 0.000 0.849 45 L CB 1.621 43.703 42.059 0.038 0.000 1.220 45 L HN 0.215 8.462 8.230 0.029 0.000 0.422 46 L N 5.098 126.355 121.223 0.056 0.000 2.780 46 L HA -0.247 4.123 4.340 0.050 0.000 0.275 46 L C -0.433 176.466 176.870 0.048 0.000 1.153 46 L CA 1.016 55.890 54.840 0.056 0.000 0.993 46 L CB 0.247 42.350 42.059 0.073 0.000 1.319 46 L HN 0.276 8.545 8.230 0.065 0.000 0.479 47 K N 5.376 125.798 120.400 0.037 0.000 2.530 47 K HA -0.304 4.032 4.320 0.028 0.000 0.280 47 K C 0.221 176.838 176.600 0.029 0.000 1.004 47 K CA 2.056 58.360 56.287 0.029 0.000 1.071 47 K CB 0.108 32.621 32.500 0.021 0.000 0.876 47 K HN -0.055 8.216 8.250 0.035 0.000 0.487 48 D N 0.624 121.040 120.400 0.027 0.000 2.870 48 D HA -0.230 4.423 4.640 0.023 0.000 0.228 48 D C -0.834 175.488 176.300 0.037 0.000 1.147 48 D CA 0.925 54.940 54.000 0.025 0.000 0.757 48 D CB -0.125 40.683 40.800 0.013 0.000 1.091 48 D HN 0.315 8.701 8.370 0.026 0.000 0.429 49 G N -2.536 106.294 108.800 0.051 0.000 2.511 49 G HA2 0.395 4.398 3.960 0.071 0.000 0.316 49 G HA3 0.395 4.475 3.960 0.083 -0.070 0.316 49 G C -1.677 173.273 174.900 0.083 0.000 1.210 49 G CA -1.829 43.315 45.100 0.072 0.000 0.969 49 G HN -0.482 7.813 8.290 0.048 0.024 0.492 50 P HA -0.083 4.400 4.420 0.105 0.000 0.223 50 P C 0.263 177.637 177.300 0.124 0.000 1.151 50 P CA 1.929 65.110 63.100 0.136 0.000 0.787 50 P CB 0.174 32.004 31.700 0.217 0.000 0.788 51 A N -1.055 121.838 122.820 0.121 0.000 1.878 51 A HA -0.212 4.153 4.320 0.075 0.000 0.213 51 A C 1.939 179.560 177.584 0.061 0.000 1.192 51 A CA 2.796 54.884 52.037 0.085 0.000 0.619 51 A CB -0.942 18.108 19.000 0.083 0.000 0.837 51 A HN -0.181 8.016 8.150 0.135 0.035 0.446 52 Q N -1.038 118.797 119.800 0.058 0.000 2.079 52 Q HA -0.280 4.082 4.340 0.037 0.000 0.200 52 Q C 2.133 178.154 176.000 0.035 0.000 0.974 52 Q CA 2.184 58.012 55.803 0.042 0.000 0.840 52 Q CB -0.397 28.364 28.738 0.039 0.000 0.898 52 Q HN 0.250 8.561 8.270 0.068 0.000 0.430 53 R N -1.593 118.932 120.500 0.041 0.000 2.073 53 R HA -0.286 4.069 4.340 0.026 0.000 0.234 53 R C 2.627 178.945 176.300 0.029 0.000 1.134 53 R CA 2.619 58.739 56.100 0.034 0.000 0.952 53 R CB -0.075 30.248 30.300 0.040 0.000 0.850 53 R HN -0.177 8.124 8.270 0.051 0.000 0.433 54 C N -3.311 116.011 119.300 0.037 0.000 2.413 54 C HA -0.307 4.169 4.460 0.026 0.000 0.277 54 C C 0.913 175.910 174.990 0.012 0.000 1.265 54 C CA 2.193 61.228 59.018 0.028 0.000 1.752 54 C CB -0.506 27.256 27.740 0.038 0.000 1.998 54 C HN -0.498 7.761 8.230 0.049 0.000 0.489 55 G N -1.498 107.311 108.800 0.015 0.000 2.212 55 G HA2 -0.398 3.567 3.960 0.008 0.000 0.266 55 G HA3 -0.398 3.559 3.960 -0.005 0.000 0.266 55 G C 0.840 175.734 174.900 -0.010 0.000 0.978 55 G CA 1.140 46.242 45.100 0.002 0.000 0.632 55 G HN -0.526 7.674 8.290 0.025 0.104 0.537 56 R N -0.951 119.545 120.500 -0.006 0.000 2.115 56 R HA -0.233 4.053 4.340 -0.089 0.000 0.226 56 R C -0.149 176.174 176.300 0.039 0.000 1.100 56 R CA 1.807 57.892 56.100 -0.024 0.000 0.980 56 R CB 0.468 30.767 30.300 -0.003 0.000 0.875 56 R HN -0.057 8.107 8.270 0.007 0.110 0.445 57 L N -1.743 119.515 121.223 0.059 0.000 2.307 57 L HA 0.120 4.688 4.340 0.124 -0.153 0.284 57 L C -1.502 175.399 176.870 0.051 0.000 1.023 57 L CA -0.841 54.046 54.840 0.079 0.000 0.810 57 L CB 1.552 43.649 42.059 0.063 0.000 1.231 57 L HN -0.536 7.700 8.230 0.043 0.019 0.423 58 E N 2.077 122.310 120.200 0.054 0.000 2.393 58 E HA 0.182 4.551 4.350 0.031 0.000 0.273 58 E C -1.049 175.570 176.600 0.033 0.000 0.918 58 E CA -2.159 54.263 56.400 0.036 0.000 0.773 58 E CB 4.014 33.730 29.700 0.028 0.000 1.275 58 E HN -0.608 8.137 8.360 0.075 -0.339 0.451 59 V N 1.399 121.327 119.914 0.023 0.000 2.509 59 V HA -0.613 3.516 4.120 0.016 0.000 0.297 59 V C 0.514 176.617 176.094 0.015 0.000 1.014 59 V CA 2.875 65.185 62.300 0.017 0.000 1.127 59 V CB -0.992 30.838 31.823 0.012 0.000 0.925 59 V HN 0.526 8.728 8.190 0.021 0.000 0.480 60 G N 7.474 116.281 108.800 0.012 0.000 2.391 60 G HA2 -0.282 3.680 3.960 0.002 0.000 0.204 60 G HA3 -0.282 3.686 3.960 0.012 0.000 0.204 60 G C -0.356 174.552 174.900 0.013 0.000 1.012 60 G CA -0.554 44.552 45.100 0.009 0.000 0.651 60 G HN 0.160 8.456 8.290 0.009 0.000 0.494 61 D N 2.612 123.029 120.400 0.027 0.000 2.601 61 D HA -0.208 4.464 4.640 0.054 0.000 0.229 61 D C -0.648 175.650 176.300 -0.004 0.000 1.140 61 D CA 2.533 56.556 54.000 0.037 0.000 0.862 61 D CB 0.373 41.215 40.800 0.070 0.000 1.192 61 D HN -0.384 7.940 8.370 0.033 0.066 0.480 62 L N -0.309 120.901 121.223 -0.022 0.000 2.325 62 L HA 0.312 4.760 4.340 -0.050 -0.138 0.279 62 L C 0.005 176.808 176.870 -0.112 0.000 1.054 62 L CA -0.765 54.041 54.840 -0.058 0.000 0.804 62 L CB 1.501 43.528 42.059 -0.053 0.000 1.200 62 L HN 0.080 8.308 8.230 -0.003 0.000 0.436 63 V N 1.068 120.911 119.914 -0.118 0.000 2.370 63 V HA 0.276 4.444 4.120 -0.200 -0.168 0.283 63 V C -1.006 174.963 176.094 -0.208 0.000 1.023 63 V CA -0.559 61.644 62.300 -0.160 0.000 0.857 63 V CB 0.641 32.397 31.823 -0.113 0.000 0.985 63 V HN 0.370 8.505 8.190 -0.092 0.000 0.443 64 L N 3.580 124.611 121.223 -0.319 0.000 2.388 64 L HA 0.246 4.329 4.340 -0.428 0.000 0.209 64 L C -0.251 176.136 176.870 -0.805 0.000 1.061 64 L CA 0.713 55.215 54.840 -0.564 0.000 0.834 64 L CB 1.267 42.923 42.059 -0.671 0.000 1.029 64 L HN -0.157 7.886 8.230 -0.311 0.000 0.473 65 H N -6.192 112.796 119.070 -0.137 0.000 2.966 65 H HA 0.477 4.983 4.556 -0.084 0.000 0.330 65 H C -1.765 173.505 175.328 -0.098 0.000 1.292 65 H CA -0.990 54.993 56.048 -0.109 0.000 1.127 65 H CB 4.473 34.162 29.762 -0.122 0.000 1.863 65 H HN -0.954 7.155 8.280 -0.285 0.000 0.543 66 I N -1.783 118.841 120.570 0.089 0.000 2.644 66 I HA -0.026 4.141 4.170 -0.006 0.000 0.291 66 I C -0.814 175.349 176.117 0.076 0.000 1.180 66 I CA -0.180 61.141 61.300 0.035 0.000 1.040 66 I CB 3.651 41.655 38.000 0.007 0.000 1.255 66 I HN 0.196 8.481 8.210 0.125 0.000 0.422 67 N N 6.526 125.313 118.700 0.146 0.000 2.710 67 N HA -0.359 4.611 4.740 0.346 -0.023 0.249 67 N C 0.027 175.609 175.510 0.120 0.000 1.059 67 N CA 1.541 54.704 53.050 0.188 0.000 0.720 67 N CB -1.249 37.284 38.487 0.077 0.000 0.983 67 N HN 1.086 9.432 8.380 0.125 0.109 0.544 68 G N -5.769 103.125 108.800 0.157 0.000 2.179 68 G HA2 -0.468 3.517 3.960 0.042 0.000 0.257 68 G HA3 -0.468 3.503 3.960 0.018 0.000 0.257 68 G C -1.261 173.619 174.900 -0.033 0.000 1.010 68 G CA 0.268 45.394 45.100 0.043 0.000 0.736 68 G HN 0.401 8.818 8.290 0.239 0.016 0.513 69 E N -0.698 119.494 120.200 -0.014 0.000 2.227 69 E HA 0.259 4.569 4.350 -0.066 0.000 0.268 69 E C -1.091 175.492 176.600 -0.027 0.000 0.907 69 E CA -1.852 54.527 56.400 -0.035 0.000 0.786 69 E CB 2.775 32.473 29.700 -0.003 0.000 1.191 69 E HN -0.123 8.086 8.360 0.035 0.171 0.411 70 S N 1.130 116.801 115.700 -0.048 0.000 2.505 70 S HA 0.052 4.622 4.470 0.167 0.000 0.276 70 S C 1.013 175.668 174.600 0.092 0.000 1.274 70 S CA 0.178 58.403 58.200 0.042 0.000 1.053 70 S CB 0.483 63.672 63.200 -0.019 0.000 0.919 70 S HN 0.430 8.701 8.310 -0.063 0.000 0.490 71 T N 8.405 123.050 114.554 0.152 0.000 3.122 71 T HA 0.104 4.480 4.350 0.043 0.000 0.250 71 T C 1.351 176.073 174.700 0.036 0.000 1.067 71 T CA -0.619 61.517 62.100 0.061 0.000 0.966 71 T CB -0.496 68.388 68.868 0.026 0.000 1.002 71 T HN 0.755 9.178 8.240 0.306 0.000 0.542 72 Q N 1.060 120.891 119.800 0.051 0.000 2.443 72 Q HA -0.206 4.142 4.340 0.013 0.000 0.213 72 Q C 0.293 176.303 176.000 0.016 0.000 0.982 72 Q CA 1.613 57.432 55.803 0.028 0.000 0.894 72 Q CB 0.012 28.772 28.738 0.036 0.000 0.947 72 Q HN -0.322 7.925 8.270 0.088 0.076 0.480 73 G N -5.860 102.950 108.800 0.017 0.000 4.008 73 G HA2 0.198 4.164 3.960 0.009 0.000 0.278 73 G HA3 0.198 4.164 3.960 0.009 0.000 0.278 73 G C -1.290 173.616 174.900 0.010 0.000 1.021 73 G CA -0.435 44.671 45.100 0.011 0.000 0.833 73 G HN -0.328 7.894 8.290 0.023 0.081 0.454 74 L N 2.671 123.902 121.223 0.013 0.000 2.287 74 L HA 0.271 4.774 4.340 0.007 -0.159 0.287 74 L C -0.464 176.416 176.870 0.017 0.000 1.022 74 L CA -1.093 53.754 54.840 0.011 0.000 0.814 74 L CB 0.847 42.913 42.059 0.011 0.000 1.217 74 L HN -0.565 7.530 8.230 0.017 0.145 0.420 75 T N 0.501 115.065 114.554 0.018 0.000 2.729 75 T HA -0.034 4.343 4.350 0.044 0.000 0.298 75 T C 0.527 175.264 174.700 0.061 0.000 1.013 75 T CA -1.048 61.076 62.100 0.039 0.000 0.957 75 T CB 1.668 70.557 68.868 0.036 0.000 1.130 75 T HN 0.123 8.369 8.240 0.010 0.000 0.526 76 H N 1.384 120.451 119.070 -0.005 0.000 2.421 76 H HA -0.412 4.139 4.556 -0.008 0.000 0.298 76 H C 0.972 176.299 175.328 -0.001 0.000 1.087 76 H CA 4.015 60.060 56.048 -0.005 0.000 1.330 76 H CB 0.244 30.004 29.762 -0.004 0.000 1.388 76 H HN 0.360 8.744 8.280 0.173 0.000 0.526 77 A N -2.611 120.097 122.820 -0.187 0.000 1.984 77 A HA -0.068 4.016 4.320 -0.392 0.000 0.214 77 A C 2.117 179.627 177.584 -0.124 0.000 1.173 77 A CA 2.002 53.902 52.037 -0.228 0.000 0.673 77 A CB -0.455 18.473 19.000 -0.120 0.000 0.830 77 A HN -0.203 7.901 8.150 -0.035 0.025 0.453 78 Q N -0.559 119.202 119.800 -0.064 0.000 2.123 78 Q HA -0.294 4.024 4.340 -0.036 0.000 0.199 78 Q C 2.249 178.229 176.000 -0.033 0.000 0.966 78 Q CA 2.720 58.501 55.803 -0.036 0.000 0.845 78 Q CB 0.138 28.868 28.738 -0.014 0.000 0.907 78 Q HN -0.569 7.578 8.270 -0.044 0.096 0.439 79 A N -0.312 122.490 122.820 -0.030 0.000 1.845 79 A HA -0.250 4.066 4.320 -0.006 0.000 0.215 79 A C 1.810 179.377 177.584 -0.028 0.000 1.195 79 A CA 3.094 55.122 52.037 -0.016 0.000 0.616 79 A CB -0.693 18.311 19.000 0.005 0.000 0.832 79 A HN 0.075 8.207 8.150 -0.029 0.000 0.443 80 V N -0.904 118.973 119.914 -0.061 0.000 2.277 80 V HA -0.654 3.453 4.120 -0.023 0.000 0.253 80 V C 1.644 177.720 176.094 -0.030 0.000 1.067 80 V CA 4.687 66.955 62.300 -0.054 0.000 1.047 80 V CB -0.107 31.644 31.823 -0.119 0.000 0.649 80 V HN -0.713 7.418 8.190 -0.097 0.000 0.447 81 E N -0.899 119.276 120.200 -0.041 0.000 2.048 81 E HA -0.443 3.896 4.350 -0.018 0.000 0.202 81 E C 1.877 178.475 176.600 -0.003 0.000 1.021 81 E CA 3.630 60.017 56.400 -0.021 0.000 0.825 81 E CB -0.424 29.260 29.700 -0.026 0.000 0.756 81 E HN -0.675 7.645 8.360 -0.063 0.002 0.454 82 R N -3.083 117.415 120.500 -0.003 0.000 2.133 82 R HA -0.280 4.064 4.340 0.007 0.000 0.247 82 R C 2.588 178.899 176.300 0.017 0.000 1.151 82 R CA 2.463 58.567 56.100 0.007 0.000 0.971 82 R CB -1.035 29.268 30.300 0.006 0.000 0.866 82 R HN -0.469 7.795 8.270 -0.011 0.000 0.447 83 I N -0.683 119.896 120.570 0.015 0.000 2.113 83 I HA -0.505 3.671 4.170 0.011 0.000 0.238 83 I C 1.957 178.118 176.117 0.073 0.000 1.070 83 I CA 3.341 64.655 61.300 0.025 0.000 1.332 83 I CB -0.547 37.460 38.000 0.011 0.000 1.044 83 I HN -0.780 7.316 8.210 0.005 0.117 0.402 84 R N -1.847 118.696 120.500 0.072 0.000 2.080 84 R HA -0.385 4.038 4.340 0.139 0.000 0.236 84 R C 3.037 179.377 176.300 0.066 0.000 1.137 84 R CA 2.558 58.709 56.100 0.085 0.000 0.943 84 R CB -0.683 29.643 30.300 0.045 0.000 0.846 84 R HN -0.263 8.035 8.270 0.047 0.000 0.431 85 A N -2.591 120.253 122.820 0.040 0.000 2.067 85 A HA -0.040 4.295 4.320 0.025 0.000 0.219 85 A C 1.527 179.134 177.584 0.038 0.000 1.158 85 A CA 1.866 53.920 52.037 0.029 0.000 0.661 85 A CB -0.927 18.082 19.000 0.015 0.000 0.801 85 A HN 0.342 8.510 8.150 0.030 0.000 0.452 86 G N -2.805 106.025 108.800 0.050 0.000 2.503 86 G HA2 -0.242 3.739 3.960 0.035 0.000 0.221 86 G HA3 -0.242 3.817 3.960 0.061 -0.062 0.221 86 G C -0.147 174.790 174.900 0.060 0.000 1.131 86 G CA 0.435 45.567 45.100 0.052 0.000 0.756 86 G HN -0.336 7.814 8.290 0.053 0.171 0.572 87 G N -0.282 108.566 108.800 0.082 0.000 2.342 87 G HA2 -0.126 3.867 3.960 0.055 0.000 0.220 87 G HA3 -0.126 3.870 3.960 0.060 0.000 0.220 87 G C -2.657 172.313 174.900 0.117 0.000 1.243 87 G CA -0.510 44.635 45.100 0.075 0.000 1.083 87 G HN -0.810 7.516 8.290 0.095 0.021 0.500 88 P HA -0.063 4.406 4.420 0.082 0.000 0.230 88 P C -1.173 176.245 177.300 0.195 0.000 1.158 88 P CA 1.073 64.236 63.100 0.107 0.000 0.769 88 P CB 0.438 32.175 31.700 0.061 0.000 0.807 89 Q N -3.687 116.224 119.800 0.185 0.000 2.340 89 Q HA 0.547 5.194 4.340 0.251 -0.157 0.268 89 Q C -1.476 174.607 176.000 0.139 0.000 1.031 89 Q CA -1.622 54.292 55.803 0.185 0.000 0.804 89 Q CB 3.478 32.281 28.738 0.108 0.000 1.286 89 Q HN -0.535 7.751 8.270 0.138 0.067 0.448 90 L N 1.912 123.146 121.223 0.018 0.000 2.325 90 L HA 0.350 4.628 4.340 -0.104 0.000 0.279 90 L C -2.120 174.725 176.870 -0.042 0.000 1.054 90 L CA -0.906 53.811 54.840 -0.204 0.000 0.804 90 L CB 2.675 44.198 42.059 -0.893 0.000 1.200 90 L HN -0.236 8.022 8.230 0.047 0.000 0.436 91 H N 6.677 125.673 119.070 -0.123 0.000 3.172 91 H HA 0.614 5.375 4.556 -0.063 -0.242 0.322 91 H C -1.816 173.470 175.328 -0.070 0.000 1.003 91 H CA -1.276 54.730 56.048 -0.070 0.000 1.466 91 H CB 2.157 31.900 29.762 -0.031 0.000 1.673 91 H HN 0.227 8.511 8.280 0.006 0.000 0.512 92 L N 5.198 126.225 121.223 -0.327 0.000 2.381 92 L HA 0.288 4.534 4.340 -0.157 0.000 0.268 92 L C -1.808 174.864 176.870 -0.330 0.000 0.997 92 L CA -1.148 53.546 54.840 -0.245 0.000 0.818 92 L CB 3.861 45.815 42.059 -0.174 0.000 1.310 92 L HN -0.225 7.776 8.230 -0.382 0.000 0.416 93 V N 2.344 122.108 119.914 -0.251 0.000 2.368 93 V HA 0.322 4.434 4.120 -0.347 -0.201 0.266 93 V C -0.841 175.015 176.094 -0.397 0.000 1.045 93 V CA -0.241 61.886 62.300 -0.288 0.000 0.899 93 V CB 0.300 32.047 31.823 -0.126 0.000 1.006 93 V HN 0.352 8.348 8.190 -0.163 0.096 0.470 94 I N 7.971 128.098 120.570 -0.737 0.000 2.433 94 I HA 0.613 4.690 4.170 -0.449 -0.176 0.292 94 I C -1.766 173.719 176.117 -1.053 0.000 1.001 94 I CA -2.624 58.188 61.300 -0.814 0.000 1.119 94 I CB 2.112 39.702 38.000 -0.682 0.000 1.289 94 I HN 0.727 8.356 8.210 -0.968 0.000 0.438 95 R N 7.711 127.986 120.500 -0.375 0.000 2.407 95 R HA 0.323 4.662 4.340 -0.001 0.000 0.298 95 R C -1.761 174.574 176.300 0.059 0.000 1.166 95 R CA -1.815 54.235 56.100 -0.083 0.000 1.006 95 R CB 1.882 32.165 30.300 -0.029 0.000 1.145 95 R HN -0.131 7.977 8.270 -0.270 0.000 0.538 96 R N 5.667 126.301 120.500 0.223 0.000 2.583 96 R HA -0.017 4.394 4.340 0.118 0.000 0.274 96 R C -1.111 175.237 176.300 0.081 0.000 0.998 96 R CA -0.930 55.261 56.100 0.151 0.000 1.081 96 R CB -0.200 30.200 30.300 0.165 0.000 0.940 96 R HN 0.296 8.845 8.270 0.466 0.000 0.413 97 P HA 0.020 4.454 4.420 0.024 0.000 0.274 97 P C -1.812 175.505 177.300 0.028 0.000 1.260 97 P CA -0.493 62.624 63.100 0.028 0.000 0.793 97 P CB 1.083 32.793 31.700 0.016 0.000 1.048 98 L N 1.258 122.493 121.223 0.020 0.000 2.270 98 L HA 0.181 4.533 4.340 0.020 0.000 0.286 98 L C -0.705 176.172 176.870 0.012 0.000 1.059 98 L CA 0.001 54.851 54.840 0.017 0.000 0.839 98 L CB -0.148 41.920 42.059 0.015 0.000 1.221 98 L HN 0.057 8.297 8.230 0.016 0.000 0.431 99 S N 5.613 121.319 115.700 0.011 0.000 2.632 99 S HA 0.374 4.848 4.470 0.006 0.000 0.289 99 S C -0.369 174.234 174.600 0.006 0.000 1.115 99 S CA -0.665 57.539 58.200 0.008 0.000 0.889 99 S CB 1.763 64.968 63.200 0.008 0.000 1.116 99 S HN 0.268 8.586 8.310 0.013 0.000 0.486 100 G N 0.885 109.688 108.800 0.004 0.000 2.389 100 G HA2 0.200 4.162 3.960 0.002 0.000 0.317 100 G HA3 0.200 4.162 3.960 0.002 0.000 0.317 100 G C -2.064 172.837 174.900 0.001 0.000 1.137 100 G CA -0.932 44.169 45.100 0.002 0.000 0.870 100 G HN 0.051 8.343 8.290 0.004 0.000 0.496 101 P HA 0.152 4.572 4.420 -0.001 0.000 0.271 101 P C -0.460 176.840 177.300 -0.001 0.000 1.220 101 P CA -0.447 62.653 63.100 -0.001 0.000 0.768 101 P CB 0.927 32.626 31.700 -0.002 0.000 0.848 102 S N 4.186 119.886 115.700 -0.001 0.000 2.562 102 S HA -0.028 4.442 4.470 -0.000 0.000 0.281 102 S C -0.432 174.167 174.600 -0.001 0.000 1.333 102 S CA 0.265 58.465 58.200 -0.001 0.000 1.052 102 S CB 0.627 63.827 63.200 -0.001 0.000 0.884 102 S HN -0.031 8.278 8.310 -0.001 0.000 0.506 103 S N 5.357 121.057 115.700 -0.001 0.000 2.756 103 S HA 0.071 4.540 4.470 -0.001 0.000 0.303 103 S C -0.054 174.545 174.600 -0.001 0.000 1.135 103 S CA 0.037 58.236 58.200 -0.001 0.000 1.066 103 S CB 0.870 64.070 63.200 -0.001 0.000 1.008 103 S HN 0.354 8.663 8.310 -0.001 0.000 0.482 104 G N 0.000 108.799 108.800 -0.001 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 104 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 104 G HN 0.000 8.289 8.290 -0.001 0.000 0.925