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 2eeg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMPH SVTLRGPSPW GFRLVGGRDF SAPLTISRVH AGSKAALAAL DATA SEQUENCE CPGDLIQAIN GESTELMTHL EAQNRIKGCH DHLTLSVSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 3.027 118.727 115.700 -0.001 0.000 2.775 2 S HA 0.236 4.705 4.470 -0.001 0.000 0.277 2 S C -0.719 173.880 174.600 -0.001 0.000 1.156 2 S CA -0.085 58.115 58.200 -0.001 0.000 1.081 2 S CB 1.522 64.722 63.200 -0.001 0.000 1.054 2 S HN -0.003 8.307 8.310 -0.001 0.000 0.482 3 S N 3.472 119.171 115.700 -0.001 0.000 2.500 3 S HA 0.358 4.827 4.470 -0.001 0.000 0.301 3 S C -0.501 174.098 174.600 -0.002 0.000 1.092 3 S CA 0.031 58.230 58.200 -0.001 0.000 1.030 3 S CB 1.237 64.436 63.200 -0.002 0.000 1.031 3 S HN 0.178 8.487 8.310 -0.001 0.000 0.483 4 G N 3.330 112.130 108.800 -0.002 0.000 2.815 4 G HA2 0.168 4.127 3.960 -0.002 0.000 0.305 4 G HA3 0.168 4.127 3.960 -0.001 0.000 0.305 4 G C -1.783 173.115 174.900 -0.002 0.000 1.277 4 G CA 0.081 45.180 45.100 -0.002 0.000 0.795 4 G HN 0.134 8.424 8.290 -0.001 0.000 0.528 5 S N -0.850 114.849 115.700 -0.002 0.000 2.556 5 S HA 0.262 4.731 4.470 -0.001 0.000 0.271 5 S C -1.214 173.385 174.600 -0.001 0.000 1.135 5 S CA -0.206 57.993 58.200 -0.002 0.000 0.858 5 S CB 1.999 65.198 63.200 -0.003 0.000 1.114 5 S HN -0.158 8.151 8.310 -0.001 0.000 0.468 6 S N 1.908 117.608 115.700 0.000 0.000 2.509 6 S HA 0.211 4.682 4.470 0.001 0.000 0.297 6 S C 0.575 175.177 174.600 0.003 0.000 1.118 6 S CA -0.516 57.685 58.200 0.002 0.000 1.074 6 S CB 0.866 64.067 63.200 0.002 0.000 1.038 6 S HN 0.183 8.493 8.310 -0.000 0.000 0.498 7 G N 4.992 113.795 108.800 0.005 0.000 3.515 7 G HA2 0.253 4.217 3.960 0.007 0.000 0.288 7 G HA3 0.253 4.218 3.960 0.009 0.000 0.288 7 G C -0.613 174.297 174.900 0.017 0.000 1.012 7 G CA -0.851 44.255 45.100 0.009 0.000 1.689 7 G HN 0.238 8.531 8.290 0.005 0.000 0.572 8 M N 3.702 123.312 119.600 0.016 0.000 2.248 8 M HA 0.315 4.803 4.480 0.013 0.000 0.337 8 M C -1.516 174.809 176.300 0.042 0.000 1.121 8 M CA -0.775 54.537 55.300 0.019 0.000 1.155 8 M CB -0.676 31.932 32.600 0.013 0.000 1.514 8 M HN -0.687 7.568 8.290 0.012 0.042 0.452 9 P HA -0.017 4.476 4.420 0.122 0.000 0.273 9 P C -1.289 176.054 177.300 0.073 0.000 1.250 9 P CA -0.313 62.816 63.100 0.050 0.000 0.793 9 P CB 0.779 32.457 31.700 -0.037 0.000 1.011 10 H N -1.881 117.165 119.070 -0.040 0.000 2.492 10 H HA 0.333 4.864 4.556 -0.042 0.000 0.345 10 H C -0.947 174.344 175.328 -0.061 0.000 1.136 10 H CA -1.844 54.175 56.048 -0.048 0.000 1.202 10 H CB 1.720 31.453 29.762 -0.049 0.000 1.524 10 H HN -0.036 8.186 8.280 -0.096 0.000 0.506 11 S N 1.975 117.643 115.700 -0.053 0.000 2.617 11 S HA 0.662 5.198 4.470 -0.183 -0.175 0.283 11 S C -0.556 173.988 174.600 -0.094 0.000 1.189 11 S CA -1.063 57.069 58.200 -0.113 0.000 1.036 11 S CB 1.911 65.068 63.200 -0.073 0.000 1.014 11 S HN 0.255 8.577 8.310 0.020 0.000 0.522 12 V N 3.814 123.639 119.914 -0.148 0.000 2.376 12 V HA 0.268 4.327 4.120 -0.101 0.000 0.287 12 V C -1.001 174.994 176.094 -0.165 0.000 1.015 12 V CA -0.723 61.482 62.300 -0.157 0.000 0.834 12 V CB 1.543 33.218 31.823 -0.247 0.000 1.001 12 V HN 0.816 8.787 8.190 -0.175 0.114 0.428 13 T N 9.744 124.227 114.554 -0.120 0.000 2.902 13 T HA 0.607 5.136 4.350 -0.092 -0.234 0.283 13 T C -1.273 173.386 174.700 -0.067 0.000 1.009 13 T CA -0.209 61.830 62.100 -0.103 0.000 1.051 13 T CB 1.447 70.232 68.868 -0.138 0.000 0.999 13 T HN 0.275 8.457 8.240 -0.096 0.000 0.474 14 L N 2.004 123.217 121.223 -0.017 0.000 2.436 14 L HA 0.439 4.857 4.340 0.130 0.000 0.268 14 L C -0.299 176.779 176.870 0.348 0.000 0.974 14 L CA -2.086 52.830 54.840 0.126 0.000 0.826 14 L CB 3.020 45.060 42.059 -0.031 0.000 1.291 14 L HN -0.214 8.019 8.230 0.005 0.000 0.406 15 R N 3.983 124.678 120.500 0.325 0.000 2.073 15 R HA -0.309 4.188 4.340 0.261 0.000 0.234 15 R C 0.778 177.289 176.300 0.350 0.000 1.134 15 R CA 2.146 58.417 56.100 0.285 0.000 0.952 15 R CB 0.056 30.460 30.300 0.174 0.000 0.850 15 R HN 0.706 9.132 8.270 0.259 0.000 0.433 16 G N -0.908 108.124 108.800 0.387 0.000 2.564 16 G HA2 -0.289 3.462 3.960 -0.348 0.000 0.309 16 G HA3 -0.289 3.449 3.960 -0.370 0.000 0.309 16 G C -1.902 172.944 174.900 -0.089 0.000 1.320 16 G CA -0.374 44.668 45.100 -0.097 0.000 0.941 16 G HN -0.038 8.528 8.290 0.461 0.000 0.543 17 P HA -0.039 4.044 4.420 -0.562 0.000 0.306 17 P C -0.134 176.551 177.300 -1.025 0.000 1.301 17 P CA -0.475 62.298 63.100 -0.544 0.000 0.744 17 P CB 1.340 32.866 31.700 -0.290 0.000 1.400 18 S N 0.505 115.484 115.700 -1.201 0.000 2.560 18 S HA -0.109 3.473 4.470 -1.610 -0.077 0.276 18 S C -0.905 173.359 174.600 -0.560 0.000 1.350 18 S CA -0.684 56.857 58.200 -1.098 0.000 1.024 18 S CB -0.829 61.936 63.200 -0.725 0.000 0.864 18 S HN -0.059 7.689 8.310 -0.936 0.000 0.536 19 P HA 0.128 4.269 4.420 -0.464 0.000 0.272 19 P C -0.798 176.223 177.300 -0.464 0.000 1.230 19 P CA -0.380 62.470 63.100 -0.417 0.000 0.788 19 P CB 0.845 32.422 31.700 -0.205 0.000 0.949 20 W N -0.197 121.013 121.300 -0.149 0.000 2.726 20 W HA -0.079 4.586 4.660 0.009 0.000 0.285 20 W C 1.215 177.656 176.519 -0.131 0.000 1.110 20 W CA 1.269 58.568 57.345 -0.078 0.000 1.579 20 W CB 0.921 30.337 29.460 -0.074 0.000 1.118 20 W HN 0.215 8.267 8.180 -0.213 0.000 0.556 21 G N -4.935 103.766 108.800 -0.166 0.000 2.699 21 G HA2 -0.271 2.570 3.960 -1.864 0.000 0.198 21 G HA3 -0.271 3.519 3.960 -0.283 0.000 0.198 21 G C -1.480 173.229 174.900 -0.319 0.000 1.033 21 G CA 0.015 44.715 45.100 -0.667 0.000 0.728 21 G HN -0.006 8.161 8.290 -0.204 0.000 0.484 22 F N -0.298 119.611 119.950 -0.068 0.000 2.375 22 F HA 0.750 5.473 4.527 0.022 -0.183 0.333 22 F C -1.011 174.794 175.800 0.008 0.000 1.104 22 F CA -2.272 55.726 58.000 -0.004 0.000 1.149 22 F CB 1.351 40.352 39.000 0.001 0.000 1.190 22 F HN -0.811 7.584 8.300 0.256 0.058 0.533 23 R N 0.519 121.047 120.500 0.047 0.000 2.778 23 R HA 0.433 4.647 4.340 -0.211 0.000 0.277 23 R C -1.952 174.421 176.300 0.122 0.000 0.977 23 R CA -2.330 53.751 56.100 -0.031 0.000 0.950 23 R CB 3.235 33.544 30.300 0.016 0.000 1.165 23 R HN 0.465 8.858 8.270 0.205 0.000 0.474 24 L N 0.483 121.768 121.223 0.103 0.000 2.334 24 L HA 1.011 5.697 4.340 0.193 -0.230 0.273 24 L C -0.439 176.529 176.870 0.164 0.000 1.013 24 L CA -1.597 53.355 54.840 0.187 0.000 0.816 24 L CB 2.445 44.632 42.059 0.212 0.000 1.278 24 L HN 0.226 8.483 8.230 0.045 0.000 0.431 25 V N -6.546 113.404 119.914 0.060 0.000 3.114 25 V HA 0.438 4.369 4.120 -0.315 0.000 0.308 25 V C -1.374 174.631 176.094 -0.148 0.000 1.168 25 V CA -1.945 60.273 62.300 -0.137 0.000 1.015 25 V CB 3.928 35.681 31.823 -0.116 0.000 1.050 25 V HN 0.480 8.798 8.190 0.085 -0.077 0.433 26 G N -0.422 108.193 108.800 -0.310 0.000 3.320 26 G HA2 -0.301 3.537 3.960 -0.203 0.000 0.430 26 G HA3 -0.301 3.699 3.960 -0.080 -0.088 0.430 26 G C -1.441 173.451 174.900 -0.013 0.000 0.806 26 G CA 0.140 45.145 45.100 -0.159 0.000 0.746 26 G HN 0.352 8.332 8.290 -0.517 0.000 0.414 27 G N 0.866 109.729 108.800 0.104 0.000 2.730 27 G HA2 0.521 4.571 3.960 0.170 0.000 0.289 27 G HA3 0.521 4.680 3.960 0.332 0.000 0.289 27 G C -0.647 174.380 174.900 0.213 0.000 1.341 27 G CA -1.796 43.437 45.100 0.222 0.000 0.932 27 G HN -0.539 7.839 8.290 0.147 0.000 0.481 28 R N 1.063 121.656 120.500 0.155 0.000 2.103 28 R HA -0.362 4.026 4.340 0.080 0.000 0.242 28 R C 1.736 178.082 176.300 0.077 0.000 1.142 28 R CA 3.249 59.407 56.100 0.097 0.000 0.960 28 R CB -0.241 30.099 30.300 0.068 0.000 0.858 28 R HN 0.395 8.757 8.270 0.153 0.000 0.439 29 D N -1.840 118.608 120.400 0.081 0.000 2.123 29 D HA -0.225 4.367 4.640 -0.080 0.000 0.196 29 D C 0.915 177.112 176.300 -0.172 0.000 0.992 29 D CA 2.890 56.845 54.000 -0.076 0.000 0.833 29 D CB -1.119 39.587 40.800 -0.156 0.000 0.954 29 D HN 0.258 8.708 8.370 0.144 0.006 0.455 30 F N -2.364 117.587 119.950 0.003 0.000 2.693 30 F HA 0.095 4.614 4.527 -0.012 0.000 0.303 30 F C -0.355 175.438 175.800 -0.011 0.000 1.143 30 F CA -0.274 57.717 58.000 -0.015 0.000 1.389 30 F CB -0.592 38.380 39.000 -0.047 0.000 1.060 30 F HN -0.356 8.098 8.300 0.395 0.082 0.535 31 S N -3.594 112.174 115.700 0.114 0.000 3.581 31 S HA -0.478 4.092 4.470 0.055 -0.067 0.354 31 S C -1.041 173.608 174.600 0.082 0.000 1.059 31 S CA 0.598 58.843 58.200 0.074 0.000 1.060 31 S CB -1.503 61.725 63.200 0.047 0.000 0.908 31 S HN -0.276 7.852 8.310 0.080 0.231 0.475 32 A N -1.131 121.751 122.820 0.103 0.000 2.520 32 A HA 0.442 4.792 4.320 0.051 0.000 0.298 32 A C -3.155 174.468 177.584 0.064 0.000 1.051 32 A CA -2.007 50.071 52.037 0.069 0.000 0.690 32 A CB 1.938 20.969 19.000 0.052 0.000 1.281 32 A HN -0.090 8.019 8.150 0.138 0.124 0.402 33 P HA -0.010 4.440 4.420 0.051 0.000 0.272 33 P C -1.249 176.077 177.300 0.043 0.000 1.230 33 P CA -0.757 62.368 63.100 0.042 0.000 0.788 33 P CB 1.154 32.870 31.700 0.027 0.000 0.949 34 L N 0.196 121.453 121.223 0.056 0.000 2.380 34 L HA 0.480 5.287 4.340 0.085 -0.415 0.273 34 L C 0.593 177.493 176.870 0.049 0.000 1.138 34 L CA -0.012 54.872 54.840 0.073 0.000 0.832 34 L CB -0.845 41.270 42.059 0.093 0.000 1.124 34 L HN 0.477 8.739 8.230 0.054 0.000 0.454 35 T N 4.021 118.608 114.554 0.055 0.000 2.868 35 T HA 0.505 5.056 4.350 0.035 -0.179 0.306 35 T C -0.941 173.805 174.700 0.077 0.000 1.224 35 T CA -1.100 61.028 62.100 0.045 0.000 1.012 35 T CB 4.075 72.957 68.868 0.023 0.000 1.221 35 T HN 0.413 8.768 8.240 0.064 -0.076 0.499 36 I N 4.484 125.099 120.570 0.075 0.000 2.281 36 I HA 0.307 4.857 4.170 0.192 -0.265 0.293 36 I C 0.457 176.628 176.117 0.090 0.000 1.085 36 I CA -0.326 61.046 61.300 0.121 0.000 1.257 36 I CB -0.668 37.389 38.000 0.094 0.000 1.430 36 I HN -0.103 8.136 8.210 0.047 0.000 0.489 37 S N 8.827 124.579 115.700 0.086 0.000 2.335 37 S HA -0.220 4.272 4.470 0.037 0.000 0.216 37 S C -0.767 173.875 174.600 0.070 0.000 1.032 37 S CA 2.492 60.725 58.200 0.055 0.000 1.000 37 S CB 0.574 63.793 63.200 0.031 0.000 0.928 37 S HN -0.188 8.183 8.310 0.103 0.000 0.434 38 R N -1.788 118.770 120.500 0.096 0.000 2.854 38 R HA 0.234 4.632 4.340 0.095 0.000 0.271 38 R C -2.736 173.666 176.300 0.171 0.000 0.994 38 R CA -0.956 55.212 56.100 0.113 0.000 0.945 38 R CB 2.835 33.197 30.300 0.103 0.000 1.194 38 R HN -0.212 8.120 8.270 0.103 0.000 0.476 39 V N -1.403 118.622 119.914 0.185 0.000 2.925 39 V HA 0.222 4.633 4.120 0.272 -0.128 0.311 39 V C -0.991 175.280 176.094 0.294 0.000 1.104 39 V CA -1.623 60.820 62.300 0.238 0.000 0.954 39 V CB 3.376 35.307 31.823 0.181 0.000 1.022 39 V HN 0.215 8.494 8.190 0.149 0.000 0.427 40 H N 3.739 122.879 119.070 0.117 0.000 2.562 40 H HA 0.030 4.626 4.556 0.066 0.000 0.352 40 H C -0.575 174.798 175.328 0.076 0.000 1.125 40 H CA -0.391 55.709 56.048 0.087 0.000 1.379 40 H CB 1.494 31.312 29.762 0.092 0.000 1.464 40 H HN 0.069 8.479 8.280 0.356 0.084 0.563 41 A N 2.658 125.553 122.820 0.124 0.000 2.310 41 A HA -0.046 4.328 4.320 0.088 0.000 0.300 41 A C -0.193 177.440 177.584 0.082 0.000 1.269 41 A CA 0.304 52.390 52.037 0.080 0.000 0.909 41 A CB -0.676 18.344 19.000 0.034 0.000 1.144 41 A HN 0.379 8.557 8.150 0.046 0.000 0.540 42 G N 3.067 111.920 108.800 0.088 0.000 2.268 42 G HA2 -0.407 3.593 3.960 0.065 0.000 0.240 42 G HA3 -0.407 3.592 3.960 0.064 0.000 0.240 42 G C -0.584 174.379 174.900 0.105 0.000 1.010 42 G CA -0.079 45.069 45.100 0.079 0.000 0.618 42 G HN 0.478 8.822 8.290 0.089 0.000 0.516 43 S N 0.803 116.594 115.700 0.151 0.000 2.587 43 S HA -0.035 4.524 4.470 0.148 0.000 0.260 43 S C 1.487 176.190 174.600 0.171 0.000 1.353 43 S CA -0.421 57.885 58.200 0.177 0.000 0.995 43 S CB 0.664 64.018 63.200 0.256 0.000 0.912 43 S HN -0.480 7.833 8.310 0.172 0.100 0.568 44 K N 1.784 122.301 120.400 0.195 0.000 2.071 44 K HA -0.417 4.012 4.320 0.182 0.000 0.217 44 K C 2.118 178.843 176.600 0.208 0.000 1.054 44 K CA 3.278 59.705 56.287 0.233 0.000 0.937 44 K CB -0.724 32.010 32.500 0.391 0.000 0.719 44 K HN 0.577 8.937 8.250 0.183 0.000 0.454 45 A N -1.742 121.229 122.820 0.251 0.000 1.859 45 A HA -0.402 3.976 4.320 0.095 0.000 0.217 45 A C 1.819 179.460 177.584 0.095 0.000 1.198 45 A CA 3.237 55.378 52.037 0.174 0.000 0.629 45 A CB -0.960 18.210 19.000 0.283 0.000 0.830 45 A HN -0.626 7.712 8.150 0.310 -0.002 0.446 46 A N -1.020 121.873 122.820 0.121 0.000 1.917 46 A HA -0.275 4.086 4.320 0.069 0.000 0.219 46 A C 2.911 180.531 177.584 0.059 0.000 1.182 46 A CA 2.619 54.707 52.037 0.085 0.000 0.633 46 A CB -0.708 18.350 19.000 0.096 0.000 0.819 46 A HN -0.593 7.654 8.150 0.162 0.000 0.448 47 L N -2.349 118.917 121.223 0.071 0.000 2.127 47 L HA -0.337 4.030 4.340 0.045 0.000 0.211 47 L C 1.584 178.472 176.870 0.031 0.000 1.089 47 L CA 2.492 57.364 54.840 0.053 0.000 0.757 47 L CB -0.539 41.562 42.059 0.069 0.000 0.899 47 L HN 0.170 8.373 8.230 0.096 0.084 0.434 48 A N -3.657 119.177 122.820 0.023 0.000 2.235 48 A HA -0.102 4.212 4.320 -0.009 0.000 0.208 48 A C -0.445 177.132 177.584 -0.012 0.000 1.172 48 A CA -0.422 51.610 52.037 -0.009 0.000 0.786 48 A CB 0.029 19.001 19.000 -0.047 0.000 0.804 48 A HN -0.495 7.547 8.150 0.038 0.132 0.479 49 A N -3.627 119.193 122.820 -0.000 0.000 2.872 49 A HA -0.308 4.066 4.320 0.002 -0.053 0.273 49 A C -0.989 176.588 177.584 -0.012 0.000 1.442 49 A CA 0.764 52.798 52.037 -0.005 0.000 0.801 49 A CB -2.009 16.983 19.000 -0.013 0.000 1.031 49 A HN -0.041 7.884 8.150 0.013 0.233 0.582 50 L N -6.159 115.056 121.223 -0.014 0.000 2.325 50 L HA 0.324 4.660 4.340 -0.007 0.000 0.279 50 L C -1.386 175.481 176.870 -0.004 0.000 1.054 50 L CA -0.155 54.671 54.840 -0.024 0.000 0.804 50 L CB 0.901 42.902 42.059 -0.097 0.000 1.200 50 L HN -0.919 7.286 8.230 -0.010 0.019 0.436 51 C N 2.496 121.797 119.300 0.003 0.000 2.667 51 C HA 0.544 5.023 4.460 0.032 0.000 0.323 51 C C -2.209 172.797 174.990 0.027 0.000 1.214 51 C CA -2.832 56.197 59.018 0.019 0.000 1.721 51 C CB 2.793 30.539 27.740 0.010 0.000 2.275 51 C HN 0.248 8.481 8.230 0.005 0.000 0.491 52 P HA -0.131 4.411 4.420 0.062 -0.085 0.271 52 P C -0.713 176.608 177.300 0.035 0.000 1.226 52 P CA 0.447 63.577 63.100 0.051 0.000 0.765 52 P CB 0.147 31.882 31.700 0.059 0.000 0.835 53 G N 3.787 112.608 108.800 0.034 0.000 2.367 53 G HA2 -0.205 3.769 3.960 0.024 0.000 0.181 53 G HA3 -0.205 3.768 3.960 0.022 0.000 0.181 53 G C -0.784 174.132 174.900 0.027 0.000 1.000 53 G CA -0.407 44.709 45.100 0.026 0.000 0.693 53 G HN -0.035 8.279 8.290 0.040 0.000 0.480 54 D N 2.189 122.608 120.400 0.031 0.000 2.351 54 D HA 0.065 4.739 4.640 0.057 0.000 0.251 54 D C -0.728 175.578 176.300 0.010 0.000 1.137 54 D CA 1.219 55.242 54.000 0.040 0.000 0.879 54 D CB 0.788 41.628 40.800 0.067 0.000 1.181 54 D HN -0.675 7.712 8.370 0.029 0.000 0.448 55 L N 4.077 125.304 121.223 0.008 0.000 2.360 55 L HA 0.043 4.528 4.340 0.005 -0.142 0.276 55 L C -0.244 176.604 176.870 -0.037 0.000 1.121 55 L CA 0.002 54.839 54.840 -0.005 0.000 0.845 55 L CB 0.728 42.788 42.059 0.002 0.000 1.143 55 L HN 0.493 8.738 8.230 0.025 0.000 0.452 56 I N 5.084 125.637 120.570 -0.028 0.000 2.421 56 I HA -0.120 3.993 4.170 -0.096 0.000 0.291 56 I C 0.432 176.525 176.117 -0.039 0.000 1.089 56 I CA -0.699 60.572 61.300 -0.049 0.000 1.354 56 I CB -2.100 35.892 38.000 -0.013 0.000 1.413 56 I HN 0.819 8.911 8.210 -0.002 0.117 0.513 57 Q N 7.515 127.276 119.800 -0.066 0.000 2.033 57 Q HA -0.081 4.242 4.340 -0.030 0.000 0.196 57 Q C -0.274 175.703 176.000 -0.037 0.000 0.970 57 Q CA 1.742 57.517 55.803 -0.048 0.000 0.828 57 Q CB 1.352 30.052 28.738 -0.062 0.000 0.895 57 Q HN 0.843 8.953 8.270 -0.102 0.098 0.440 58 A N -4.182 118.607 122.820 -0.052 0.000 2.594 58 A HA 0.540 4.900 4.320 -0.024 -0.054 0.295 58 A C -2.820 174.734 177.584 -0.050 0.000 1.071 58 A CA -0.635 51.379 52.037 -0.039 0.000 0.685 58 A CB 3.471 22.451 19.000 -0.034 0.000 1.285 58 A HN -0.431 7.673 8.150 -0.077 0.000 0.405 59 I N -0.390 120.159 120.570 -0.034 0.000 2.406 59 I HA 0.225 4.358 4.170 -0.062 0.000 0.290 59 I C -0.038 176.062 176.117 -0.029 0.000 0.999 59 I CA -1.014 60.262 61.300 -0.039 0.000 1.124 59 I CB 2.961 40.948 38.000 -0.022 0.000 1.289 59 I HN 0.754 8.951 8.210 -0.022 0.000 0.441 60 N N 7.051 125.730 118.700 -0.035 0.000 2.708 60 N HA -0.420 4.366 4.740 -0.016 -0.056 0.249 60 N C -0.202 175.301 175.510 -0.012 0.000 1.097 60 N CA 1.615 54.654 53.050 -0.019 0.000 0.710 60 N CB -1.202 37.278 38.487 -0.012 0.000 1.032 60 N HN 1.027 9.376 8.380 -0.052 0.000 0.551 61 G N -5.101 103.689 108.800 -0.017 0.000 2.284 61 G HA2 -0.546 3.405 3.960 -0.016 0.000 0.247 61 G HA3 -0.546 3.410 3.960 -0.007 0.000 0.247 61 G C -0.615 174.278 174.900 -0.011 0.000 1.012 61 G CA 0.161 45.253 45.100 -0.012 0.000 0.618 61 G HN 0.364 8.614 8.290 -0.027 0.025 0.521 62 E N 2.247 122.441 120.200 -0.010 0.000 2.259 62 E HA 0.100 4.448 4.350 -0.004 0.000 0.281 62 E C -0.819 175.776 176.600 -0.008 0.000 1.037 62 E CA -0.693 55.704 56.400 -0.006 0.000 0.854 62 E CB 0.483 30.182 29.700 -0.002 0.000 1.051 62 E HN -0.098 8.058 8.360 -0.011 0.197 0.409 63 S N 5.130 120.827 115.700 -0.005 0.000 2.531 63 S HA -0.034 4.430 4.470 -0.010 0.000 0.279 63 S C 0.863 175.465 174.600 0.003 0.000 1.305 63 S CA 0.479 58.676 58.200 -0.005 0.000 1.058 63 S CB 0.708 63.907 63.200 -0.003 0.000 0.899 63 S HN 0.596 8.904 8.310 -0.004 0.000 0.493 64 T N 4.635 119.192 114.554 0.005 0.000 3.317 64 T HA 0.017 4.379 4.350 0.020 0.000 0.250 64 T C 0.328 175.042 174.700 0.023 0.000 1.106 64 T CA -0.565 61.546 62.100 0.018 0.000 0.986 64 T CB -0.722 68.160 68.868 0.023 0.000 1.010 64 T HN 0.276 8.514 8.240 -0.002 0.000 0.560 65 E N 2.355 122.564 120.200 0.016 0.000 2.001 65 E HA -0.211 4.150 4.350 0.019 0.000 0.195 65 E C 0.879 177.492 176.600 0.021 0.000 1.002 65 E CA 2.334 58.744 56.400 0.017 0.000 0.819 65 E CB -0.254 29.452 29.700 0.010 0.000 0.769 65 E HN -0.469 7.770 8.360 0.010 0.127 0.454 66 L N -3.271 117.963 121.223 0.018 0.000 2.209 66 L HA -0.123 4.228 4.340 0.019 0.000 0.207 66 L C 1.153 178.038 176.870 0.024 0.000 1.094 66 L CA 0.476 55.327 54.840 0.018 0.000 0.790 66 L CB 0.302 42.369 42.059 0.012 0.000 0.932 66 L HN -0.189 8.049 8.230 0.014 0.000 0.447 67 M N -0.954 118.661 119.600 0.025 0.000 2.260 67 M HA -0.106 4.390 4.480 0.025 0.000 0.348 67 M C -0.271 176.060 176.300 0.051 0.000 1.342 67 M CA 0.731 56.049 55.300 0.030 0.000 1.040 67 M CB -0.210 32.405 32.600 0.024 0.000 1.810 67 M HN -0.371 7.931 8.290 0.021 0.000 0.453 68 T N -2.947 111.643 114.554 0.059 0.000 2.847 68 T HA 0.183 4.603 4.350 0.117 0.000 0.279 68 T C 0.766 175.551 174.700 0.142 0.000 0.984 68 T CA -2.356 59.806 62.100 0.104 0.000 0.988 68 T CB 2.432 71.354 68.868 0.089 0.000 1.040 68 T HN -0.141 8.125 8.240 0.043 0.000 0.528 69 H N 2.995 122.140 119.070 0.125 0.000 2.267 69 H HA -0.375 4.235 4.556 0.090 0.000 0.291 69 H C 1.341 176.722 175.328 0.089 0.000 1.094 69 H CA 4.669 60.791 56.048 0.123 0.000 1.227 69 H CB -0.111 29.775 29.762 0.207 0.000 1.351 69 H HN 0.605 9.094 8.280 0.347 0.000 0.483 70 L N -2.381 118.857 121.223 0.024 0.000 1.956 70 L HA -0.447 3.793 4.340 -0.166 0.000 0.216 70 L C 1.704 178.533 176.870 -0.069 0.000 1.073 70 L CA 3.155 57.957 54.840 -0.062 0.000 0.762 70 L CB -0.281 41.799 42.059 0.036 0.000 0.889 70 L HN -0.153 8.205 8.230 0.212 0.000 0.433 71 E N -1.897 118.295 120.200 -0.013 0.000 2.136 71 E HA -0.551 3.794 4.350 -0.009 0.000 0.208 71 E C 2.229 178.814 176.600 -0.025 0.000 1.035 71 E CA 3.018 59.412 56.400 -0.010 0.000 0.838 71 E CB -0.480 29.226 29.700 0.010 0.000 0.748 71 E HN -0.628 7.743 8.360 0.017 0.000 0.459 72 A N -2.233 120.567 122.820 -0.034 0.000 1.948 72 A HA -0.365 3.949 4.320 -0.010 0.000 0.220 72 A C 2.334 179.883 177.584 -0.057 0.000 1.177 72 A CA 3.219 55.236 52.037 -0.034 0.000 0.636 72 A CB -0.772 18.216 19.000 -0.020 0.000 0.815 72 A HN 0.027 8.163 8.150 -0.022 0.000 0.449 73 Q N -1.679 118.049 119.800 -0.121 0.000 2.016 73 Q HA -0.328 3.954 4.340 -0.096 0.000 0.200 73 Q C 2.757 178.729 176.000 -0.046 0.000 0.978 73 Q CA 2.738 58.474 55.803 -0.110 0.000 0.833 73 Q CB -0.598 28.036 28.738 -0.173 0.000 0.895 73 Q HN 0.150 8.191 8.270 -0.170 0.126 0.427 74 N N 0.480 119.155 118.700 -0.041 0.000 2.060 74 N HA -0.382 4.346 4.740 -0.021 0.000 0.195 74 N C 2.669 178.178 175.510 -0.002 0.000 1.028 74 N CA 3.273 56.311 53.050 -0.019 0.000 0.861 74 N CB -0.372 38.106 38.487 -0.014 0.000 1.029 74 N HN -0.334 8.013 8.380 -0.055 0.000 0.428 75 R N -1.395 119.107 120.500 0.003 0.000 2.081 75 R HA -0.186 4.165 4.340 0.018 0.000 0.235 75 R C 2.136 178.464 176.300 0.047 0.000 1.131 75 R CA 2.617 58.728 56.100 0.018 0.000 0.960 75 R CB -0.573 29.734 30.300 0.012 0.000 0.856 75 R HN -0.554 7.710 8.270 -0.007 0.002 0.436 76 I N -1.051 119.555 120.570 0.060 0.000 2.110 76 I HA -0.434 3.840 4.170 0.173 0.000 0.236 76 I C 1.465 177.709 176.117 0.213 0.000 1.068 76 I CA 2.812 64.206 61.300 0.158 0.000 1.333 76 I CB 0.042 38.120 38.000 0.129 0.000 1.054 76 I HN -0.848 7.299 8.210 0.029 0.080 0.402 77 K N -1.298 119.160 120.400 0.097 0.000 2.107 77 K HA -0.327 3.994 4.320 0.001 0.000 0.211 77 K C 2.254 178.836 176.600 -0.031 0.000 1.049 77 K CA 2.559 58.854 56.287 0.015 0.000 0.927 77 K CB -0.473 32.010 32.500 -0.027 0.000 0.714 77 K HN 0.071 8.355 8.250 0.056 0.000 0.452 78 G N -0.098 108.692 108.800 -0.017 0.000 3.636 78 G HA2 0.074 3.951 3.960 -0.138 0.000 0.260 78 G HA3 0.074 4.014 3.960 -0.033 0.000 0.260 78 G C -1.711 173.162 174.900 -0.044 0.000 1.014 78 G CA -0.614 44.449 45.100 -0.063 0.000 1.797 78 G HN -0.297 7.991 8.290 0.008 0.007 0.637 79 C N 2.155 121.423 119.300 -0.053 0.000 2.442 79 C HA 0.269 4.760 4.460 0.050 0.000 0.335 79 C C -1.134 173.844 174.990 -0.020 0.000 1.134 79 C CA -1.518 57.528 59.018 0.047 0.000 1.344 79 C CB 1.423 29.304 27.740 0.234 0.000 1.956 79 C HN -0.600 7.518 8.230 -0.089 0.060 0.438 80 H N 6.496 125.602 119.070 0.060 0.000 2.276 80 H HA -0.098 4.465 4.556 0.011 0.000 0.307 80 H C 0.007 175.368 175.328 0.056 0.000 1.061 80 H CA 2.637 58.704 56.048 0.032 0.000 1.336 80 H CB 0.316 30.083 29.762 0.007 0.000 1.396 80 H HN 0.378 8.748 8.280 0.150 0.000 0.503 81 D N -2.022 118.476 120.400 0.162 0.000 2.349 81 D HA -0.091 4.605 4.640 0.094 0.000 0.239 81 D C -0.207 176.147 176.300 0.090 0.000 1.315 81 D CA 0.248 54.279 54.000 0.052 0.000 0.937 81 D CB 1.060 41.792 40.800 -0.113 0.000 1.133 81 D HN -0.326 8.146 8.370 0.169 0.000 0.489 82 H N -3.774 115.402 119.070 0.175 0.000 2.948 82 H HA -0.027 4.871 4.556 0.303 -0.160 0.351 82 H C -0.205 175.190 175.328 0.112 0.000 1.079 82 H CA -0.048 56.111 56.048 0.184 0.000 1.407 82 H CB 0.305 30.129 29.762 0.104 0.000 1.373 82 H HN 0.073 8.352 8.280 -0.000 0.000 0.605 83 L N 3.955 125.270 121.223 0.154 0.000 2.264 83 L HA 0.246 4.571 4.340 -0.026 0.000 0.289 83 L C -0.998 175.837 176.870 -0.058 0.000 1.044 83 L CA -0.812 53.968 54.840 -0.101 0.000 0.807 83 L CB 1.235 42.914 42.059 -0.634 0.000 1.192 83 L HN -0.093 8.231 8.230 0.157 0.000 0.425 84 T N 10.215 124.774 114.554 0.008 0.000 2.770 84 T HA 0.303 4.792 4.350 -0.044 -0.165 0.297 84 T C -0.949 173.697 174.700 -0.091 0.000 0.997 84 T CA 0.264 62.356 62.100 -0.013 0.000 0.949 84 T CB 0.109 69.019 68.868 0.070 0.000 0.941 84 T HN 0.092 8.338 8.240 0.011 0.000 0.457 85 L N 6.538 127.667 121.223 -0.158 0.000 2.334 85 L HA 0.487 4.839 4.340 -0.138 -0.094 0.272 85 L C -0.621 176.143 176.870 -0.178 0.000 1.020 85 L CA -1.148 53.584 54.840 -0.180 0.000 0.812 85 L CB 2.528 44.425 42.059 -0.270 0.000 1.264 85 L HN 0.925 8.931 8.230 -0.181 0.115 0.439 86 S N 2.367 117.967 115.700 -0.167 0.000 2.594 86 S HA 0.364 4.710 4.470 -0.207 0.000 0.322 86 S C -1.401 173.060 174.600 -0.232 0.000 1.085 86 S CA -0.209 57.882 58.200 -0.182 0.000 1.116 86 S CB 0.492 63.623 63.200 -0.115 0.000 0.979 86 S HN 0.615 8.840 8.310 -0.142 0.000 0.465 87 V N 1.757 121.430 119.914 -0.403 0.000 3.177 87 V HA 1.130 5.268 4.120 -0.249 -0.167 0.319 87 V C -1.170 174.659 176.094 -0.442 0.000 1.125 87 V CA -3.806 58.228 62.300 -0.443 0.000 1.029 87 V CB 2.178 33.672 31.823 -0.548 0.000 1.119 87 V HN 0.545 8.430 8.190 -0.508 0.000 0.452 88 S N -0.960 114.645 115.700 -0.160 0.000 2.600 88 S HA 0.264 4.759 4.470 0.042 0.000 0.300 88 S C -0.966 173.771 174.600 0.229 0.000 1.087 88 S CA -1.655 56.566 58.200 0.035 0.000 0.965 88 S CB 1.624 64.830 63.200 0.011 0.000 1.089 88 S HN -0.439 7.809 8.310 -0.103 0.000 0.496 89 S N 3.096 118.914 115.700 0.197 0.000 2.608 89 S HA 0.346 4.884 4.470 0.113 0.000 0.291 89 S C 0.571 175.198 174.600 0.045 0.000 1.146 89 S CA -0.620 57.641 58.200 0.101 0.000 1.043 89 S CB 1.820 65.028 63.200 0.013 0.000 1.037 89 S HN -0.014 8.391 8.310 0.158 0.000 0.520 90 G N 1.150 109.961 108.800 0.019 0.000 3.016 90 G HA2 0.558 4.526 3.960 0.014 0.000 0.270 90 G HA3 0.558 4.524 3.960 0.011 0.000 0.270 90 G C -1.310 173.589 174.900 -0.002 0.000 1.352 90 G CA -1.532 43.574 45.100 0.011 0.000 1.060 90 G HN -0.046 8.249 8.290 0.008 0.000 0.538 91 P HA 0.004 4.420 4.420 -0.006 0.000 0.217 91 P C -0.570 176.725 177.300 -0.009 0.000 1.151 91 P CA 0.412 63.509 63.100 -0.005 0.000 0.828 91 P CB 0.699 32.397 31.700 -0.002 0.000 0.788 92 S N -0.545 115.150 115.700 -0.008 0.000 2.750 92 S HA 0.060 4.521 4.470 -0.014 0.000 0.276 92 S C -0.920 173.674 174.600 -0.009 0.000 1.165 92 S CA -0.483 57.711 58.200 -0.010 0.000 1.047 92 S CB 0.314 63.510 63.200 -0.007 0.000 1.056 92 S HN -0.552 7.756 8.310 -0.004 0.000 0.481 93 S N 5.060 120.751 115.700 -0.016 0.000 2.571 93 S HA -0.033 4.432 4.470 -0.009 0.000 0.297 93 S C 0.668 175.264 174.600 -0.007 0.000 1.234 93 S CA 0.570 58.761 58.200 -0.014 0.000 1.120 93 S CB 0.191 63.374 63.200 -0.027 0.000 0.923 93 S HN 0.270 8.567 8.310 -0.022 0.000 0.504 94 G N 0.000 108.799 108.800 -0.001 0.000 5.446 94 G HA2 0.000 nan 3.960 nan 0.000 0.244 94 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 94 G CA 0.000 45.101 45.100 0.002 0.000 0.502 94 G HN 0.000 8.291 8.290 0.002 0.000 0.925