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 2rno_1_A DATA FIRST_RESID -5 DATA SEQUENCE GSHMAXSADL VSSCKDKLAY FRIKELKDIL NQLGLPKQGK KQDLIDRVLA DATA SEQUENCE LLTDEQGQRH HGWGRKNSLT KEAVAKIVDD TYRKMQIQCA PDLATRSHSG DATA SEQUENCE SDFSFRPIEE A 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 -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.889 3.960 -0.119 0.000 0.244 -5 G C 0.000 174.874 174.900 -0.044 0.000 0.946 -5 G CA 0.000 45.032 45.100 -0.114 0.000 0.502 -4 S N 1.048 116.770 115.700 0.037 0.000 2.561 -4 S HA 0.066 4.676 4.470 0.235 0.000 0.245 -4 S C -0.697 174.073 174.600 0.283 0.000 1.001 -4 S CA -0.154 58.144 58.200 0.163 0.000 1.002 -4 S CB 0.211 63.471 63.200 0.101 0.000 0.805 -4 S HN 0.186 8.513 8.310 0.029 0.000 0.458 -3 H N -0.990 118.101 119.070 0.035 0.000 2.819 -3 H HA -0.306 4.295 4.556 0.076 0.000 0.315 -3 H C -1.393 173.972 175.328 0.061 0.000 1.242 -3 H CA 1.350 57.431 56.048 0.054 0.000 1.157 -3 H CB -2.047 27.735 29.762 0.035 0.000 1.451 -3 H HN -0.089 8.043 8.280 -0.101 0.087 0.430 -2 M N -0.889 118.800 119.600 0.148 0.000 2.032 -2 M HA 0.229 4.766 4.480 0.095 0.000 0.221 -2 M C -1.597 174.758 176.300 0.092 0.000 0.941 -2 M CA -0.601 54.762 55.300 0.105 0.000 0.895 -2 M CB 0.831 33.481 32.600 0.083 0.000 2.146 -2 M HN -0.182 8.189 8.290 0.134 0.000 0.366 2 A N 1.929 124.745 122.820 -0.007 0.000 2.070 2 A HA -0.228 4.089 4.320 -0.004 0.000 0.220 2 A C 1.117 178.693 177.584 -0.013 0.000 1.159 2 A CA 2.185 54.219 52.037 -0.005 0.000 0.656 2 A CB -0.471 18.532 19.000 0.004 0.000 0.800 2 A HN 0.310 8.462 8.150 0.002 0.000 0.453 3 D N -0.565 119.820 120.400 -0.026 0.000 2.137 3 D HA -0.141 4.487 4.640 -0.020 0.000 0.202 3 D C 1.851 178.121 176.300 -0.050 0.000 0.970 3 D CA 2.730 56.709 54.000 -0.035 0.000 0.837 3 D CB 0.339 41.113 40.800 -0.043 0.000 0.981 3 D HN -0.654 7.521 8.370 -0.029 0.178 0.475 4 L N 1.015 122.197 121.223 -0.068 0.000 2.056 4 L HA -0.249 4.052 4.340 -0.064 0.000 0.207 4 L C 2.003 178.856 176.870 -0.028 0.000 1.078 4 L CA 3.021 57.825 54.840 -0.060 0.000 0.749 4 L CB 0.206 42.221 42.059 -0.073 0.000 0.901 4 L HN 0.197 8.380 8.230 -0.079 0.000 0.433 5 V N -0.347 119.555 119.914 -0.021 0.000 2.283 5 V HA -0.576 3.543 4.120 -0.003 0.000 0.243 5 V C 1.950 178.043 176.094 -0.002 0.000 1.039 5 V CA 5.337 67.633 62.300 -0.007 0.000 1.016 5 V CB -0.174 31.646 31.823 -0.004 0.000 0.650 5 V HN 0.141 8.316 8.190 -0.025 0.000 0.449 6 S N -0.438 115.258 115.700 -0.007 0.000 2.382 6 S HA -0.279 4.190 4.470 -0.001 0.000 0.228 6 S C 2.636 177.233 174.600 -0.005 0.000 1.027 6 S CA 3.807 62.004 58.200 -0.005 0.000 0.991 6 S CB -0.741 62.453 63.200 -0.009 0.000 0.823 6 S HN -0.305 7.893 8.310 -0.011 0.105 0.469 7 S N 3.215 118.908 115.700 -0.011 0.000 2.345 7 S HA -0.213 4.246 4.470 -0.018 0.000 0.219 7 S C 1.742 176.352 174.600 0.017 0.000 1.031 7 S CA 4.167 62.360 58.200 -0.012 0.000 0.984 7 S CB -0.139 63.042 63.200 -0.031 0.000 0.874 7 S HN -0.167 8.120 8.310 -0.017 0.013 0.451 8 C N 0.937 120.250 119.300 0.021 0.000 2.429 8 C HA -0.358 4.144 4.460 0.071 0.000 0.277 8 C C 1.387 176.418 174.990 0.069 0.000 1.262 8 C CA 4.428 63.475 59.018 0.049 0.000 1.733 8 C CB -0.877 26.879 27.740 0.027 0.000 2.010 8 C HN 0.361 8.480 8.230 0.003 0.113 0.483 9 K N 0.930 121.357 120.400 0.044 0.000 2.001 9 K HA -0.365 3.987 4.320 0.054 0.000 0.208 9 K C 1.374 178.007 176.600 0.055 0.000 1.048 9 K CA 3.576 59.891 56.287 0.046 0.000 0.932 9 K CB -0.539 31.976 32.500 0.025 0.000 0.715 9 K HN 0.263 8.419 8.250 0.027 0.110 0.437 10 D N -0.510 119.911 120.400 0.036 0.000 2.116 10 D HA -0.326 4.322 4.640 0.014 0.000 0.193 10 D C 2.334 178.665 176.300 0.052 0.000 0.998 10 D CA 3.749 57.763 54.000 0.023 0.000 0.836 10 D CB -0.038 40.760 40.800 -0.005 0.000 0.951 10 D HN -0.235 8.042 8.370 0.024 0.108 0.449 11 K N -0.802 119.653 120.400 0.091 0.000 1.984 11 K HA -0.226 4.079 4.320 -0.026 0.000 0.209 11 K C 2.412 179.158 176.600 0.243 0.000 1.046 11 K CA 2.203 58.572 56.287 0.136 0.000 0.934 11 K CB -0.300 32.414 32.500 0.356 0.000 0.717 11 K HN -0.353 7.949 8.250 0.087 0.000 0.438 12 L N -1.556 119.840 121.223 0.288 0.000 2.051 12 L HA -0.411 4.158 4.340 0.381 0.000 0.214 12 L C 1.255 178.240 176.870 0.191 0.000 1.076 12 L CA 3.339 58.339 54.840 0.267 0.000 0.758 12 L CB -0.034 42.115 42.059 0.150 0.000 0.890 12 L HN -0.102 8.153 8.230 0.222 0.108 0.433 13 A N -3.561 119.334 122.820 0.125 0.000 1.898 13 A HA -0.264 4.108 4.320 0.086 0.000 0.216 13 A C 1.711 179.360 177.584 0.108 0.000 1.181 13 A CA 2.535 54.630 52.037 0.096 0.000 0.620 13 A CB -0.093 18.948 19.000 0.069 0.000 0.819 13 A HN 0.064 8.166 8.150 0.113 0.116 0.442 14 Y N -2.062 118.174 120.300 -0.106 0.000 2.571 14 Y HA -0.216 4.256 4.550 -0.130 0.000 0.294 14 Y C -0.691 175.061 175.900 -0.247 0.000 1.141 14 Y CA 0.642 58.613 58.100 -0.216 0.000 1.308 14 Y CB 0.212 38.468 38.460 -0.340 0.000 1.002 14 Y HN -0.636 7.640 8.280 0.117 0.074 0.551 15 F N -1.712 118.222 119.950 -0.026 0.000 2.404 15 F HA 0.107 4.487 4.527 -0.244 0.000 0.339 15 F C 0.249 176.005 175.800 -0.074 0.000 1.105 15 F CA -1.327 56.606 58.000 -0.110 0.000 1.087 15 F CB 1.125 40.108 39.000 -0.029 0.000 1.143 15 F HN -0.491 7.672 8.300 0.072 0.180 0.491 16 R N 2.832 123.404 120.500 0.120 0.000 2.971 16 R HA -0.194 4.165 4.340 0.032 0.000 0.278 16 R C 1.352 177.686 176.300 0.058 0.000 1.022 16 R CA 0.332 56.463 56.100 0.052 0.000 1.187 16 R CB 0.435 30.747 30.300 0.019 0.000 1.126 16 R HN 0.237 8.582 8.270 0.124 0.000 0.510 17 I N 0.912 121.500 120.570 0.031 0.000 2.399 17 I HA -0.475 3.713 4.170 0.031 0.000 0.254 17 I C 1.559 177.683 176.117 0.012 0.000 1.146 17 I CA 3.734 65.048 61.300 0.023 0.000 1.412 17 I CB -0.630 37.377 38.000 0.011 0.000 1.076 17 I HN 0.408 8.631 8.210 0.022 0.000 0.432 18 K N -0.160 120.241 120.400 0.002 0.000 2.059 18 K HA -0.455 3.852 4.320 -0.022 0.000 0.212 18 K C 1.942 178.521 176.600 -0.036 0.000 1.050 18 K CA 3.174 59.447 56.287 -0.022 0.000 0.927 18 K CB -1.070 31.407 32.500 -0.038 0.000 0.714 18 K HN 0.119 8.328 8.250 0.007 0.045 0.447 19 E N -1.519 118.664 120.200 -0.030 0.000 2.033 19 E HA -0.281 3.999 4.350 -0.118 0.000 0.199 19 E C 2.366 178.960 176.600 -0.011 0.000 1.011 19 E CA 2.940 59.312 56.400 -0.046 0.000 0.815 19 E CB -0.348 29.372 29.700 0.032 0.000 0.755 19 E HN -0.599 7.762 8.360 0.003 0.000 0.451 20 L N -1.793 119.441 121.223 0.018 0.000 2.131 20 L HA -0.347 4.002 4.340 0.015 0.000 0.210 20 L C 2.163 179.031 176.870 -0.003 0.000 1.092 20 L CA 3.670 58.518 54.840 0.013 0.000 0.759 20 L CB -0.587 41.485 42.059 0.023 0.000 0.903 20 L HN -0.383 7.869 8.230 0.037 0.000 0.435 21 K N 0.348 120.743 120.400 -0.008 0.000 2.009 21 K HA -0.447 3.866 4.320 -0.011 0.000 0.210 21 K C 2.254 178.841 176.600 -0.021 0.000 1.049 21 K CA 3.934 60.212 56.287 -0.014 0.000 0.929 21 K CB -0.428 32.062 32.500 -0.016 0.000 0.714 21 K HN 0.350 8.380 8.250 -0.006 0.216 0.440 22 D N -0.709 119.673 120.400 -0.030 0.000 2.117 22 D HA -0.212 4.410 4.640 -0.030 0.000 0.197 22 D C 2.520 178.801 176.300 -0.030 0.000 0.987 22 D CA 3.858 57.838 54.000 -0.034 0.000 0.829 22 D CB 0.039 40.810 40.800 -0.048 0.000 0.961 22 D HN -0.431 7.919 8.370 -0.034 0.000 0.460 23 I N -0.243 120.310 120.570 -0.027 0.000 2.113 23 I HA -0.535 3.618 4.170 -0.030 0.000 0.238 23 I C 1.707 177.807 176.117 -0.027 0.000 1.070 23 I CA 4.561 65.846 61.300 -0.025 0.000 1.332 23 I CB 0.227 38.218 38.000 -0.015 0.000 1.044 23 I HN -0.500 7.694 8.210 -0.026 0.000 0.402 24 L N -1.308 119.902 121.223 -0.021 0.000 2.191 24 L HA -0.450 3.875 4.340 -0.025 0.000 0.212 24 L C 1.249 178.104 176.870 -0.024 0.000 1.103 24 L CA 3.370 58.197 54.840 -0.022 0.000 0.769 24 L CB -0.356 41.693 42.059 -0.015 0.000 0.908 24 L HN 0.389 8.500 8.230 -0.016 0.110 0.438 25 N N -0.878 117.808 118.700 -0.024 0.000 2.106 25 N HA -0.383 4.345 4.740 -0.021 0.000 0.188 25 N C 2.087 177.581 175.510 -0.027 0.000 1.029 25 N CA 3.040 56.076 53.050 -0.023 0.000 0.848 25 N CB 0.186 38.660 38.487 -0.021 0.000 1.007 25 N HN -0.038 8.205 8.380 -0.023 0.124 0.423 26 Q N -1.273 118.509 119.800 -0.031 0.000 2.172 26 Q HA -0.287 4.034 4.340 -0.031 0.000 0.200 26 Q C 1.726 177.698 176.000 -0.047 0.000 0.964 26 Q CA 2.270 58.051 55.803 -0.036 0.000 0.855 26 Q CB 0.255 28.971 28.738 -0.037 0.000 0.918 26 Q HN -0.484 7.768 8.270 -0.030 0.000 0.444 27 L N -4.146 117.048 121.223 -0.049 0.000 2.141 27 L HA -0.246 4.047 4.340 -0.078 0.000 0.209 27 L C 1.313 178.152 176.870 -0.052 0.000 1.094 27 L CA 1.561 56.365 54.840 -0.060 0.000 0.763 27 L CB 0.596 42.622 42.059 -0.055 0.000 0.908 27 L HN -0.373 7.813 8.230 -0.043 0.018 0.437 28 G N -3.415 105.361 108.800 -0.039 0.000 2.145 28 G HA2 -0.362 3.582 3.960 -0.027 0.000 0.176 28 G HA3 -0.362 3.577 3.960 -0.035 0.000 0.176 28 G C -0.362 174.522 174.900 -0.027 0.000 1.013 28 G CA -0.504 44.577 45.100 -0.032 0.000 0.689 28 G HN -0.580 7.578 8.290 -0.035 0.110 0.506 29 L N 1.181 122.389 121.223 -0.025 0.000 2.439 29 L HA 0.334 4.661 4.340 -0.021 0.000 0.261 29 L C -1.230 175.630 176.870 -0.016 0.000 1.153 29 L CA -1.582 53.245 54.840 -0.021 0.000 0.808 29 L CB 0.072 42.120 42.059 -0.019 0.000 1.126 29 L HN -0.005 8.209 8.230 -0.027 0.000 0.460 30 P HA 0.153 4.567 4.420 -0.011 0.000 0.273 30 P C -1.003 176.291 177.300 -0.010 0.000 1.250 30 P CA -0.804 62.289 63.100 -0.011 0.000 0.793 30 P CB 0.828 32.522 31.700 -0.010 0.000 1.011 31 K N -0.983 119.412 120.400 -0.009 0.000 2.280 31 K HA -0.284 4.031 4.320 -0.008 0.000 0.202 31 K C 0.177 176.773 176.600 -0.006 0.000 1.047 31 K CA 1.846 58.129 56.287 -0.008 0.000 0.942 31 K CB 0.261 32.757 32.500 -0.007 0.000 0.739 31 K HN 0.302 8.548 8.250 -0.008 0.000 0.457 32 Q N -2.166 117.631 119.800 -0.006 0.000 2.370 32 Q HA -0.051 4.287 4.340 -0.004 0.000 0.186 32 Q C -0.530 175.467 176.000 -0.004 0.000 1.093 32 Q CA 0.261 56.062 55.803 -0.005 0.000 1.142 32 Q CB 0.293 29.029 28.738 -0.004 0.000 1.175 32 Q HN -0.509 7.720 8.270 -0.006 0.038 0.625 33 G N -1.973 106.825 108.800 -0.003 0.000 2.826 33 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.623 33 G HA3 -0.143 3.816 3.960 -0.003 0.000 0.623 33 G C -0.954 173.947 174.900 0.001 0.000 1.127 33 G CA -0.599 44.500 45.100 -0.002 0.000 1.165 33 G HN 0.090 8.378 8.290 -0.002 0.000 0.504 34 K N 0.970 121.371 120.400 0.002 0.000 2.229 34 K HA -0.156 4.167 4.320 0.004 0.000 0.250 34 K C 0.946 177.550 176.600 0.007 0.000 1.016 34 K CA -0.245 56.045 56.287 0.004 0.000 0.866 34 K CB 0.833 33.335 32.500 0.004 0.000 1.028 34 K HN -0.412 7.838 8.250 0.001 0.000 0.514 35 K N 0.278 120.684 120.400 0.010 0.000 2.113 35 K HA -0.382 3.947 4.320 0.017 0.000 0.208 35 K C 2.565 179.174 176.600 0.015 0.000 1.047 35 K CA 3.757 60.053 56.287 0.015 0.000 0.928 35 K CB -0.970 31.541 32.500 0.017 0.000 0.716 35 K HN 0.515 8.770 8.250 0.009 0.000 0.446 36 Q N -0.922 118.885 119.800 0.012 0.000 2.020 36 Q HA -0.234 4.114 4.340 0.014 0.000 0.198 36 Q C 1.586 177.591 176.000 0.008 0.000 0.974 36 Q CA 3.429 59.239 55.803 0.011 0.000 0.829 36 Q CB -1.154 27.589 28.738 0.008 0.000 0.894 36 Q HN 0.340 8.603 8.270 0.010 0.013 0.433 37 D N -1.597 118.806 120.400 0.006 0.000 2.116 37 D HA -0.297 4.344 4.640 0.002 0.000 0.193 37 D C 2.588 178.890 176.300 0.003 0.000 0.998 37 D CA 3.697 57.698 54.000 0.003 0.000 0.836 37 D CB -0.185 40.615 40.800 0.001 0.000 0.951 37 D HN 0.012 8.386 8.370 0.005 0.000 0.449 38 L N -1.100 120.127 121.223 0.005 0.000 1.994 38 L HA -0.421 3.920 4.340 0.001 0.000 0.208 38 L C 2.123 178.999 176.870 0.010 0.000 1.071 38 L CA 3.552 58.396 54.840 0.006 0.000 0.745 38 L CB -0.287 41.777 42.059 0.009 0.000 0.892 38 L HN 0.073 8.307 8.230 0.006 0.000 0.431 39 I N -0.565 120.015 120.570 0.017 0.000 2.118 39 I HA -0.689 3.497 4.170 0.028 0.000 0.241 39 I C 1.905 178.031 176.117 0.014 0.000 1.070 39 I CA 4.714 66.027 61.300 0.022 0.000 1.327 39 I CB -0.231 37.784 38.000 0.025 0.000 1.034 39 I HN -0.394 7.827 8.210 0.017 0.000 0.405 40 D N -1.551 118.855 120.400 0.010 0.000 2.178 40 D HA -0.269 4.375 4.640 0.006 0.000 0.201 40 D C 2.724 179.025 176.300 0.001 0.000 0.980 40 D CA 3.531 57.534 54.000 0.005 0.000 0.842 40 D CB -0.123 40.679 40.800 0.003 0.000 0.948 40 D HN 0.078 8.454 8.370 0.010 0.000 0.472 41 R N -0.654 119.846 120.500 -0.000 0.000 2.066 41 R HA -0.198 4.137 4.340 -0.008 0.000 0.232 41 R C 2.508 178.803 176.300 -0.007 0.000 1.131 41 R CA 2.470 58.566 56.100 -0.006 0.000 0.955 41 R CB -0.309 29.986 30.300 -0.008 0.000 0.851 41 R HN -0.454 7.682 8.270 0.002 0.135 0.432 42 V N 0.584 120.497 119.914 -0.001 0.000 2.233 42 V HA -0.531 3.584 4.120 -0.009 0.000 0.247 42 V C 1.912 178.005 176.094 -0.001 0.000 1.050 42 V CA 4.484 66.783 62.300 -0.001 0.000 1.010 42 V CB -0.132 31.698 31.823 0.012 0.000 0.637 42 V HN 0.078 8.270 8.190 0.003 0.000 0.444 43 L N -2.797 118.429 121.223 0.005 0.000 2.042 43 L HA -0.371 3.972 4.340 0.005 0.000 0.210 43 L C 2.288 179.157 176.870 -0.000 0.000 1.076 43 L CA 2.826 57.669 54.840 0.005 0.000 0.749 43 L CB -0.907 41.157 42.059 0.008 0.000 0.893 43 L HN -0.410 7.825 8.230 0.009 0.000 0.432 44 A N -3.657 119.162 122.820 -0.003 0.000 2.067 44 A HA -0.197 4.121 4.320 -0.004 0.000 0.219 44 A C 2.003 179.581 177.584 -0.011 0.000 1.158 44 A CA 2.448 54.481 52.037 -0.006 0.000 0.661 44 A CB -0.398 18.597 19.000 -0.007 0.000 0.801 44 A HN -0.169 7.973 8.150 -0.002 0.007 0.452 45 L N -2.028 119.187 121.223 -0.014 0.000 2.127 45 L HA -0.103 4.220 4.340 -0.028 0.000 0.203 45 L C 0.607 177.466 176.870 -0.019 0.000 1.080 45 L CA 2.878 57.703 54.840 -0.024 0.000 0.768 45 L CB 0.211 42.250 42.059 -0.034 0.000 0.924 45 L HN -0.588 7.459 8.230 -0.012 0.176 0.444 46 L N -7.624 113.592 121.223 -0.012 0.000 2.558 46 L HA -0.070 4.267 4.340 -0.005 0.000 0.225 46 L C 1.026 177.897 176.870 0.002 0.000 1.128 46 L CA 1.580 56.416 54.840 -0.005 0.000 0.868 46 L CB -0.233 41.823 42.059 -0.006 0.000 1.006 46 L HN -0.267 7.957 8.230 -0.010 0.000 0.454 47 T N -2.537 112.018 114.554 0.001 0.000 3.114 47 T HA 0.107 4.462 4.350 0.007 0.000 0.240 47 T C 0.618 175.322 174.700 0.006 0.000 0.983 47 T CA 2.143 64.246 62.100 0.005 0.000 1.151 47 T CB 1.100 69.969 68.868 0.003 0.000 0.974 47 T HN -0.548 7.520 8.240 -0.002 0.170 0.442 48 D N 0.605 121.006 120.400 0.001 0.000 2.350 48 D HA 0.083 4.724 4.640 0.001 0.000 0.213 48 D C -0.221 176.078 176.300 -0.002 0.000 1.031 48 D CA 1.548 55.547 54.000 -0.002 0.000 0.861 48 D CB 0.813 41.609 40.800 -0.007 0.000 0.926 48 D HN -0.220 8.017 8.370 -0.002 0.131 0.520 49 E N -2.858 117.342 120.200 -0.001 0.000 2.876 49 E HA 0.134 4.488 4.350 0.005 0.000 0.208 49 E C -0.260 176.352 176.600 0.021 0.000 0.981 49 E CA -0.258 56.142 56.400 0.000 0.000 1.174 49 E CB 0.405 30.089 29.700 -0.026 0.000 1.047 49 E HN -0.641 7.591 8.360 -0.001 0.128 0.477 50 Q N -1.357 118.463 119.800 0.034 0.000 2.268 50 Q HA -0.283 4.081 4.340 0.039 0.000 0.210 50 Q C 1.367 177.436 176.000 0.115 0.000 0.988 50 Q CA 1.057 56.893 55.803 0.055 0.000 0.883 50 Q CB -0.837 27.930 28.738 0.048 0.000 0.911 50 Q HN -0.416 7.869 8.270 0.025 0.000 0.430 51 G N -3.568 105.317 108.800 0.141 0.000 2.296 51 G HA2 -0.327 3.788 3.960 0.259 0.000 0.282 51 G HA3 -0.327 3.834 3.960 0.335 0.000 0.282 51 G C 1.056 176.120 174.900 0.274 0.000 1.014 51 G CA 0.817 46.073 45.100 0.260 0.000 0.812 51 G HN 0.009 8.319 8.290 0.100 0.040 0.508 52 Q N -0.468 119.439 119.800 0.178 0.000 2.297 52 Q HA -0.293 4.135 4.340 0.145 0.000 0.208 52 Q C 1.056 177.164 176.000 0.180 0.000 0.981 52 Q CA 2.571 58.464 55.803 0.150 0.000 0.876 52 Q CB 0.157 28.953 28.738 0.097 0.000 0.921 52 Q HN 0.202 8.881 8.270 0.138 -0.327 0.446 53 R N -3.919 116.691 120.500 0.184 0.000 2.613 53 R HA 0.215 4.658 4.340 0.172 0.000 0.361 53 R C -0.307 176.116 176.300 0.205 0.000 1.072 53 R CA -0.213 55.988 56.100 0.167 0.000 1.089 53 R CB 0.320 30.687 30.300 0.112 0.000 1.343 53 R HN -0.316 8.024 8.270 0.179 0.038 0.571 54 H N 1.250 120.388 119.070 0.113 0.000 2.823 54 H HA 0.246 4.796 4.556 -0.010 0.000 0.222 54 H C -2.007 173.431 175.328 0.183 0.000 1.414 54 H CA -0.317 55.788 56.048 0.096 0.000 1.289 54 H CB 0.862 30.708 29.762 0.139 0.000 1.970 54 H HN -0.239 8.037 8.280 0.309 0.190 0.517 55 H N -2.205 116.743 119.070 -0.202 0.000 2.570 55 H HA 0.159 4.108 4.556 -1.013 0.000 0.342 55 H C -0.567 174.164 175.328 -0.995 0.000 1.245 55 H CA -1.425 54.135 56.048 -0.815 0.000 1.318 55 H CB 1.811 31.112 29.762 -0.768 0.000 1.694 55 H HN -0.543 7.537 8.280 -0.334 0.000 0.592 56 G N -0.792 107.132 108.800 -1.461 0.000 2.330 56 G HA2 -0.254 3.483 3.960 -0.372 0.000 0.125 56 G HA3 -0.254 3.404 3.960 -0.502 0.000 0.125 56 G C -1.264 173.292 174.900 -0.574 0.000 1.060 56 G CA -0.128 44.528 45.100 -0.741 0.000 0.743 56 G HN 0.360 7.221 8.290 -2.382 0.000 0.480 57 W N -1.263 119.866 121.300 -0.285 0.000 3.905 57 W HA 0.226 4.844 4.660 -0.071 0.000 0.209 57 W C 1.433 177.909 176.519 -0.071 0.000 1.208 57 W CA -0.038 57.217 57.345 -0.150 0.000 2.556 57 W CB -0.523 28.844 29.460 -0.156 0.000 1.262 57 W HN -0.628 6.518 8.180 -1.724 0.000 0.652 58 G N 0.835 109.771 108.800 0.227 0.000 2.708 58 G HA2 -0.471 3.615 3.960 0.209 0.000 0.229 58 G HA3 -0.471 3.718 3.960 0.381 0.000 0.229 58 G C 1.009 176.049 174.900 0.234 0.000 1.236 58 G CA 0.955 46.206 45.100 0.253 0.000 0.749 58 G HN 0.324 8.902 8.290 0.479 0.000 0.515 59 R N 0.613 121.237 120.500 0.205 0.000 2.391 59 R HA 0.046 4.459 4.340 0.122 0.000 0.249 59 R C -0.756 175.598 176.300 0.090 0.000 0.957 59 R CA 0.033 56.214 56.100 0.134 0.000 1.093 59 R CB -0.019 30.349 30.300 0.114 0.000 1.156 59 R HN -0.342 7.964 8.270 0.228 0.100 0.526 60 K N -2.757 117.697 120.400 0.089 0.000 2.850 60 K HA 0.132 4.428 4.320 -0.041 0.000 0.175 60 K C -1.198 175.288 176.600 -0.190 0.000 1.137 60 K CA 0.300 56.563 56.287 -0.040 0.000 1.125 60 K CB 0.050 32.512 32.500 -0.063 0.000 0.766 60 K HN -0.285 7.964 8.250 0.171 0.103 0.438 61 N N -1.078 117.585 118.700 -0.061 0.000 2.449 61 N HA -0.096 4.291 4.740 -0.589 0.000 0.191 61 N C 0.922 176.348 175.510 -0.140 0.000 1.161 61 N CA 0.928 53.886 53.050 -0.154 0.000 0.863 61 N CB 0.217 38.824 38.487 0.201 0.000 0.980 61 N HN -0.551 7.870 8.380 0.067 0.000 0.458 62 S N -1.071 114.564 115.700 -0.109 0.000 2.547 62 S HA -0.222 4.218 4.470 -0.050 0.000 0.235 62 S C -0.066 174.467 174.600 -0.111 0.000 0.980 62 S CA 1.958 60.111 58.200 -0.079 0.000 0.941 62 S CB -0.502 62.666 63.200 -0.053 0.000 0.763 62 S HN 0.135 8.290 8.310 -0.098 0.096 0.532 63 L N -8.587 112.525 121.223 -0.185 0.000 3.110 63 L HA 0.455 4.720 4.340 -0.125 0.000 0.266 63 L C -0.556 176.182 176.870 -0.219 0.000 1.257 63 L CA -0.960 53.771 54.840 -0.182 0.000 1.038 63 L CB -0.684 41.260 42.059 -0.191 0.000 1.395 63 L HN -0.879 7.118 8.230 -0.253 0.081 0.566 64 T N -0.619 113.807 114.554 -0.213 0.000 2.841 64 T HA 0.322 4.568 4.350 -0.174 0.000 0.276 64 T C 1.019 175.681 174.700 -0.064 0.000 1.003 64 T CA -2.198 59.798 62.100 -0.173 0.000 0.995 64 T CB 3.277 72.009 68.868 -0.226 0.000 1.260 64 T HN -0.534 7.450 8.240 -0.180 0.148 0.581 65 K N 1.235 121.625 120.400 -0.017 0.000 2.113 65 K HA -0.449 3.862 4.320 -0.015 0.000 0.208 65 K C 2.371 178.968 176.600 -0.005 0.000 1.047 65 K CA 5.051 61.334 56.287 -0.006 0.000 0.928 65 K CB -0.725 31.777 32.500 0.004 0.000 0.716 65 K HN 0.714 8.967 8.250 0.005 0.000 0.446 66 E N -1.510 118.696 120.200 0.011 0.000 2.070 66 E HA -0.365 3.985 4.350 0.001 0.000 0.197 66 E C 2.037 178.635 176.600 -0.004 0.000 1.004 66 E CA 2.979 59.384 56.400 0.009 0.000 0.805 66 E CB -0.581 29.139 29.700 0.034 0.000 0.744 66 E HN 0.497 8.866 8.360 0.034 0.011 0.451 67 A N -0.437 122.373 122.820 -0.016 0.000 1.855 67 A HA -0.258 4.053 4.320 -0.014 0.000 0.215 67 A C 1.840 179.411 177.584 -0.022 0.000 1.191 67 A CA 2.993 55.016 52.037 -0.023 0.000 0.613 67 A CB -0.598 18.376 19.000 -0.043 0.000 0.829 67 A HN -0.587 7.464 8.150 -0.024 0.085 0.442 68 V N -0.447 119.453 119.914 -0.023 0.000 2.324 68 V HA -0.544 3.567 4.120 -0.016 0.000 0.250 68 V C 2.020 178.111 176.094 -0.004 0.000 1.060 68 V CA 4.094 66.386 62.300 -0.013 0.000 1.042 68 V CB -0.756 31.061 31.823 -0.010 0.000 0.650 68 V HN -0.380 7.792 8.190 -0.030 0.000 0.450 69 A N -1.722 121.096 122.820 -0.004 0.000 1.969 69 A HA -0.283 4.043 4.320 0.010 0.000 0.218 69 A C 1.622 179.205 177.584 -0.001 0.000 1.169 69 A CA 3.104 55.141 52.037 0.000 0.000 0.635 69 A CB -0.680 18.316 19.000 -0.008 0.000 0.810 69 A HN 0.532 8.564 8.150 -0.008 0.113 0.445 70 K N -0.311 120.086 120.400 -0.005 0.000 2.002 70 K HA -0.269 4.052 4.320 0.002 0.000 0.209 70 K C 2.299 178.889 176.600 -0.017 0.000 1.048 70 K CA 3.226 59.510 56.287 -0.004 0.000 0.930 70 K CB -0.025 32.473 32.500 -0.002 0.000 0.714 70 K HN -0.487 7.640 8.250 -0.007 0.118 0.438 71 I N -0.812 119.740 120.570 -0.030 0.000 2.163 71 I HA -0.296 3.835 4.170 -0.064 0.000 0.240 71 I C 2.169 178.225 176.117 -0.101 0.000 1.081 71 I CA 1.946 63.209 61.300 -0.063 0.000 1.353 71 I CB -1.303 36.659 38.000 -0.063 0.000 1.054 71 I HN -0.156 8.039 8.210 -0.024 0.000 0.407 72 V N 0.673 120.551 119.914 -0.060 0.000 2.324 72 V HA -0.484 3.678 4.120 -0.176 -0.148 0.250 72 V C 2.605 178.705 176.094 0.011 0.000 1.060 72 V CA 4.724 67.004 62.300 -0.033 0.000 1.042 72 V CB -0.946 30.941 31.823 0.107 0.000 0.650 72 V HN -0.126 8.048 8.190 -0.027 0.000 0.450 73 D N -0.685 119.731 120.400 0.026 0.000 2.097 73 D HA -0.306 4.399 4.640 0.108 0.000 0.197 73 D C 1.700 178.035 176.300 0.058 0.000 0.984 73 D CA 3.739 57.776 54.000 0.062 0.000 0.826 73 D CB 0.083 40.903 40.800 0.033 0.000 0.973 73 D HN -0.119 8.247 8.370 0.009 0.010 0.460 74 D N -1.252 119.142 120.400 -0.010 0.000 2.178 74 D HA -0.234 4.411 4.640 0.007 0.000 0.201 74 D C 2.454 178.710 176.300 -0.073 0.000 0.980 74 D CA 3.543 57.527 54.000 -0.027 0.000 0.842 74 D CB -0.162 40.611 40.800 -0.046 0.000 0.948 74 D HN -0.260 8.023 8.370 -0.025 0.071 0.472 75 T N 1.966 116.395 114.554 -0.208 0.000 2.857 75 T HA -0.279 3.890 4.350 -0.301 0.000 0.266 75 T C 1.672 176.278 174.700 -0.157 0.000 1.048 75 T CA 3.442 65.286 62.100 -0.426 0.000 1.139 75 T CB -0.514 67.636 68.868 -1.196 0.000 0.874 75 T HN 0.056 8.055 8.240 -0.225 0.106 0.455 76 Y N 3.552 123.852 120.300 0.001 0.000 2.133 76 Y HA -0.423 4.474 4.550 0.577 0.000 0.287 76 Y C 1.237 177.227 175.900 0.149 0.000 1.134 76 Y CA 4.399 62.686 58.100 0.311 0.000 1.133 76 Y CB 0.280 38.933 38.460 0.321 0.000 0.987 76 Y HN -0.345 7.944 8.280 0.154 0.083 0.502 77 R N -2.355 118.301 120.500 0.259 0.000 2.096 77 R HA -0.290 4.361 4.340 0.183 -0.201 0.235 77 R C 2.578 178.919 176.300 0.068 0.000 1.127 77 R CA 2.464 58.656 56.100 0.153 0.000 0.968 77 R CB -0.551 29.820 30.300 0.117 0.000 0.861 77 R HN 0.164 8.592 8.270 0.263 0.000 0.440 78 K N -1.406 119.015 120.400 0.035 0.000 2.296 78 K HA -0.192 4.132 4.320 0.008 0.000 0.200 78 K C 1.450 178.046 176.600 -0.006 0.000 1.048 78 K CA 2.008 58.297 56.287 0.002 0.000 0.966 78 K CB -0.055 32.429 32.500 -0.026 0.000 0.754 78 K HN -0.306 7.952 8.250 0.037 0.015 0.466 79 M N -1.160 118.438 119.600 -0.002 0.000 2.064 79 M HA -0.219 4.255 4.480 -0.009 0.000 0.260 79 M C 1.143 177.420 176.300 -0.038 0.000 1.073 79 M CA 2.321 57.614 55.300 -0.013 0.000 1.124 79 M CB 1.233 33.848 32.600 0.025 0.000 1.326 79 M HN -0.435 7.633 8.290 0.017 0.231 0.410 80 Q N -6.428 113.335 119.800 -0.061 0.000 1.985 80 Q HA 0.237 4.565 4.340 -0.021 0.000 0.199 80 Q C -0.460 175.539 176.000 -0.003 0.000 0.776 80 Q CA -0.242 55.536 55.803 -0.041 0.000 0.988 80 Q CB 2.190 30.888 28.738 -0.067 0.000 1.224 80 Q HN -0.252 7.970 8.270 -0.081 0.000 0.432 81 I N -3.487 117.100 120.570 0.028 0.000 4.773 81 I HA -0.635 3.647 4.170 0.094 -0.055 0.042 81 I C -0.202 176.001 176.117 0.142 0.000 0.630 81 I CA 2.863 64.211 61.300 0.080 0.000 0.606 81 I CB -1.462 36.571 38.000 0.056 0.000 0.584 81 I HN -0.289 7.844 8.210 0.018 0.088 0.154 82 Q N -2.001 117.867 119.800 0.113 0.000 0.547 82 Q HA -0.332 4.078 4.340 0.116 0.000 0.357 82 Q C 0.153 176.249 176.000 0.159 0.000 1.078 82 Q CA 1.563 57.465 55.803 0.165 0.000 0.304 82 Q CB -0.049 28.880 28.738 0.319 0.000 5.529 82 Q HN 0.046 8.308 8.270 0.069 0.050 0.345 83 C N 1.651 121.041 119.300 0.150 0.000 2.339 83 C HA 0.038 4.550 4.460 0.086 0.000 0.361 83 C C -1.070 173.970 174.990 0.083 0.000 1.378 83 C CA -0.787 58.289 59.018 0.098 0.000 1.763 83 C CB -1.737 26.044 27.740 0.068 0.000 2.632 83 C HN 0.352 8.682 8.230 0.167 0.000 0.576 84 A N 1.506 124.392 122.820 0.111 0.000 2.435 84 A HA -0.134 4.221 4.320 0.057 0.000 0.686 84 A C -1.294 176.226 177.584 -0.106 0.000 0.138 84 A CA 0.218 52.272 52.037 0.029 0.000 0.025 84 A CB -1.517 17.492 19.000 0.016 0.000 3.974 84 A HN -0.724 7.449 8.150 0.174 0.082 0.548 85 P HA -0.121 3.913 4.420 -0.643 0.000 0.239 85 P C -0.567 176.595 177.300 -0.230 0.000 1.184 85 P CA 0.186 62.958 63.100 -0.548 0.000 0.760 85 P CB 0.447 31.674 31.700 -0.788 0.000 0.884 86 D N -4.605 115.719 120.400 -0.126 0.000 2.907 86 D HA -0.306 4.314 4.640 -0.033 0.000 0.226 86 D C 0.151 176.419 176.300 -0.052 0.000 1.141 86 D CA 0.700 54.664 54.000 -0.060 0.000 0.779 86 D CB -1.236 39.538 40.800 -0.043 0.000 1.095 86 D HN 0.052 8.263 8.370 -0.114 0.091 0.430 87 L N -2.116 119.067 121.223 -0.067 0.000 2.051 87 L HA -0.390 3.914 4.340 -0.060 0.000 0.214 87 L C -0.791 176.054 176.870 -0.040 0.000 1.076 87 L CA 2.899 57.707 54.840 -0.053 0.000 0.758 87 L CB 0.280 42.312 42.059 -0.044 0.000 0.890 87 L HN 0.143 8.305 8.230 -0.085 0.017 0.433 88 A N -9.125 113.690 122.820 -0.010 0.000 2.031 88 A HA 0.066 4.428 4.320 0.071 0.000 0.159 88 A C -1.001 176.631 177.584 0.080 0.000 2.021 88 A CA 0.625 52.683 52.037 0.034 0.000 1.557 88 A CB 0.162 19.138 19.000 -0.041 0.000 1.617 88 A HN -0.500 7.639 8.150 -0.008 0.007 0.297 89 T N -2.141 112.435 114.554 0.037 0.000 4.543 89 T HA -0.326 4.038 4.350 0.023 0.000 0.313 89 T C -0.482 174.242 174.700 0.041 0.000 1.051 89 T CA 0.938 63.059 62.100 0.034 0.000 2.160 89 T CB -1.417 67.470 68.868 0.031 0.000 1.904 89 T HN -0.158 8.092 8.240 0.015 0.000 0.924 90 R N -5.280 115.248 120.500 0.046 0.000 3.863 90 R HA -0.489 3.873 4.340 0.037 0.000 0.313 90 R C -0.325 176.009 176.300 0.056 0.000 1.202 90 R CA 1.348 57.472 56.100 0.039 0.000 0.852 90 R CB -1.229 29.075 30.300 0.006 0.000 1.292 90 R HN 0.051 8.308 8.270 0.040 0.037 0.519 91 S N -1.042 114.716 115.700 0.097 0.000 3.266 91 S HA 0.057 4.518 4.470 -0.015 0.000 0.209 91 S C -1.112 173.441 174.600 -0.078 0.000 1.409 91 S CA 0.643 58.851 58.200 0.013 0.000 1.179 91 S CB -0.409 62.775 63.200 -0.026 0.000 1.218 91 S HN -0.402 7.839 8.310 0.143 0.155 0.514 92 H N 0.638 119.679 119.070 -0.049 0.000 3.358 92 H HA 0.184 4.693 4.556 -0.079 0.000 0.125 92 H C -0.905 174.385 175.328 -0.064 0.000 1.179 92 H CA 0.368 56.379 56.048 -0.062 0.000 1.078 92 H CB 1.563 31.294 29.762 -0.052 0.000 0.957 92 H HN -0.540 7.728 8.280 0.097 0.070 0.237 93 S N -0.261 115.498 115.700 0.098 0.000 2.584 93 S HA 0.113 4.583 4.470 -0.000 0.000 0.280 93 S C -1.239 173.355 174.600 -0.009 0.000 1.162 93 S CA 0.083 58.294 58.200 0.019 0.000 0.951 93 S CB 1.523 64.730 63.200 0.012 0.000 1.108 93 S HN -0.173 8.218 8.310 0.135 0.000 0.464 94 G N 3.209 111.993 108.800 -0.028 0.000 3.373 94 G HA2 -0.077 3.859 3.960 -0.039 0.000 0.685 94 G HA3 -0.077 3.857 3.960 -0.043 0.000 0.685 94 G C -1.802 173.074 174.900 -0.039 0.000 1.166 94 G CA -0.508 44.570 45.100 -0.037 0.000 1.063 94 G HN 0.136 8.411 8.290 -0.026 0.000 0.481 95 S N -0.067 115.605 115.700 -0.046 0.000 2.976 95 S HA 0.162 4.562 4.470 -0.116 0.000 0.252 95 S C -1.056 173.497 174.600 -0.079 0.000 0.940 95 S CA 0.063 58.219 58.200 -0.073 0.000 1.283 95 S CB 1.046 64.226 63.200 -0.034 0.000 1.194 95 S HN 0.015 8.302 8.310 -0.039 0.000 0.662 96 D N -0.701 119.655 120.400 -0.072 0.000 2.500 96 D HA 0.108 4.725 4.640 -0.038 0.000 0.218 96 D C 0.065 176.282 176.300 -0.139 0.000 1.140 96 D CA 0.294 54.239 54.000 -0.091 0.000 0.830 96 D CB 0.660 41.386 40.800 -0.123 0.000 1.055 96 D HN -0.167 8.174 8.370 -0.048 0.000 0.512 97 F N 0.035 119.910 119.950 -0.126 0.000 2.639 97 F HA 0.302 4.791 4.527 -0.063 0.000 0.302 97 F C -0.595 175.129 175.800 -0.127 0.000 1.097 97 F CA -1.018 56.918 58.000 -0.107 0.000 1.294 97 F CB 0.497 39.415 39.000 -0.137 0.000 1.027 97 F HN -0.476 7.851 8.300 0.044 0.000 0.550 98 S N -0.744 114.890 115.700 -0.110 0.000 2.666 98 S HA 0.075 4.468 4.470 -0.128 0.000 0.279 98 S C -0.421 174.023 174.600 -0.260 0.000 1.149 98 S CA -0.495 57.502 58.200 -0.338 0.000 1.020 98 S CB 1.164 63.900 63.200 -0.773 0.000 1.127 98 S HN -0.689 7.423 8.310 -0.202 0.077 0.537 99 F N -2.882 117.113 119.950 0.074 0.000 3.071 99 F HA -0.276 4.279 4.527 0.046 0.000 0.295 99 F C -0.767 175.074 175.800 0.068 0.000 0.919 99 F CA -0.337 57.697 58.000 0.056 0.000 1.050 99 F CB -2.753 36.270 39.000 0.039 0.000 1.040 99 F HN 0.327 8.422 8.300 -0.341 0.000 0.692 100 R N -0.289 120.322 120.500 0.185 0.000 2.817 100 R HA -0.050 4.391 4.340 0.169 0.000 0.264 100 R C -0.946 175.435 176.300 0.135 0.000 1.009 100 R CA -0.788 55.404 56.100 0.153 0.000 1.133 100 R CB -0.489 29.880 30.300 0.115 0.000 1.013 100 R HN -0.274 8.076 8.270 0.134 0.000 0.453 101 P HA 0.070 4.540 4.420 0.084 0.000 0.288 101 P C -1.231 176.109 177.300 0.066 0.000 1.291 101 P CA -0.537 62.614 63.100 0.085 0.000 0.766 101 P CB 0.771 32.517 31.700 0.077 0.000 1.242 102 I N -3.129 117.471 120.570 0.050 0.000 3.654 102 I HA 0.157 4.350 4.170 0.039 0.000 0.337 102 I C 0.130 176.265 176.117 0.031 0.000 1.568 102 I CA -0.310 61.012 61.300 0.038 0.000 1.115 102 I CB 0.184 38.203 38.000 0.031 0.000 1.300 102 I HN -0.185 8.054 8.210 0.048 0.000 0.471 103 E N 0.525 120.745 120.200 0.034 0.000 2.791 103 E HA -0.363 4.006 4.350 0.031 0.000 0.271 103 E C -0.798 175.817 176.600 0.024 0.000 1.044 103 E CA 1.050 57.466 56.400 0.028 0.000 0.814 103 E CB -1.161 28.551 29.700 0.020 0.000 1.400 103 E HN 0.196 8.513 8.360 0.042 0.068 0.423 104 E N -4.174 116.043 120.200 0.027 0.000 2.539 104 E HA -0.345 4.019 4.350 0.024 0.000 0.253 104 E C -1.048 175.562 176.600 0.017 0.000 1.145 104 E CA -0.014 56.400 56.400 0.023 0.000 0.738 104 E CB -0.951 28.763 29.700 0.022 0.000 1.308 104 E HN 0.041 8.387 8.360 0.032 0.033 0.409 105 A N 0.000 122.830 122.820 0.017 0.000 2.254 105 A HA 0.000 4.328 4.320 0.013 0.000 0.244 105 A CA 0.000 52.045 52.037 0.013 0.000 0.836 105 A CB 0.000 19.007 19.000 0.011 0.000 0.831 105 A HN 0.000 8.039 8.150 0.019 0.123 0.486