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 2oj2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSPGPNS HNSNTPGIRE AGSEDIIVVA LYDYEAIHHE DLSFQKGDQM DATA SEQUENCE VVLEESGEWW KARSLATRKE GYIPSNYVAR VDSLET 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 P HA 0.762 5.182 4.420 0.000 0.000 0.279 2 P C -1.362 175.939 177.300 0.000 0.000 1.282 2 P CA -0.559 62.541 63.100 0.000 0.000 0.788 2 P CB 1.099 32.799 31.700 0.001 0.000 1.139 3 L N -2.551 118.672 121.223 0.000 0.000 2.518 3 L HA 0.690 5.030 4.340 0.000 0.000 0.257 3 L C -0.585 176.286 176.870 0.000 0.000 0.980 3 L CA -0.561 54.279 54.840 0.000 0.000 0.837 3 L CB 2.997 45.056 42.059 0.000 0.000 1.410 3 L HN 0.570 8.801 8.230 0.001 0.000 0.410 4 G N 1.005 109.805 108.800 0.000 0.000 2.759 4 G HA2 0.445 4.405 3.960 0.000 0.000 0.297 4 G HA3 0.445 4.405 3.960 0.000 0.000 0.297 4 G C -2.181 172.719 174.900 -0.000 0.000 1.434 4 G CA -0.266 44.834 45.100 0.000 0.000 0.980 4 G HN 0.368 8.658 8.290 -0.000 0.000 0.531 5 S N 2.229 117.929 115.700 -0.000 0.000 2.498 5 S HA 0.562 5.031 4.470 -0.001 0.000 0.317 5 S C -2.060 172.540 174.600 -0.001 0.000 1.090 5 S CA -1.163 57.037 58.200 -0.001 0.000 1.089 5 S CB 2.387 65.587 63.200 -0.000 0.000 0.997 5 S HN 0.194 8.504 8.310 0.000 0.000 0.470 6 P HA 0.537 4.955 4.420 -0.002 0.000 0.275 6 P C -1.596 175.702 177.300 -0.003 0.000 1.266 6 P CA -0.534 62.565 63.100 -0.003 0.000 0.793 6 P CB 0.615 32.313 31.700 -0.004 0.000 1.074 7 G N -0.659 108.138 108.800 -0.005 0.000 2.315 7 G HA2 0.102 4.057 3.960 -0.008 0.000 0.197 7 G HA3 0.102 4.060 3.960 -0.004 0.000 0.197 7 G C -2.414 172.482 174.900 -0.006 0.000 2.750 7 G CA -0.705 44.392 45.100 -0.006 0.000 0.960 7 G HN 0.539 8.826 8.290 -0.005 0.000 0.557 8 P HA 0.194 4.609 4.420 -0.009 0.000 0.277 8 P C -1.017 176.273 177.300 -0.017 0.000 1.276 8 P CA -1.261 61.829 63.100 -0.016 0.000 0.788 8 P CB 1.377 33.059 31.700 -0.030 0.000 1.114 9 N N -0.564 118.126 118.700 -0.017 0.000 2.682 9 N HA 0.128 4.863 4.740 -0.009 0.000 0.252 9 N C -0.829 174.657 175.510 -0.040 0.000 1.081 9 N CA -0.153 52.893 53.050 -0.007 0.000 0.844 9 N CB 0.743 39.246 38.487 0.027 0.000 1.167 9 N HN 0.125 8.494 8.380 -0.017 0.000 0.523 10 S N 2.433 118.089 115.700 -0.074 0.000 2.559 10 S HA -0.106 4.197 4.470 -0.279 0.000 0.282 10 S C -0.652 173.907 174.600 -0.069 0.000 1.336 10 S CA 0.996 59.108 58.200 -0.148 0.000 1.037 10 S CB 0.441 63.586 63.200 -0.092 0.000 0.853 10 S HN 0.206 8.485 8.310 -0.052 0.000 0.523 11 H N -1.162 117.908 119.070 0.001 0.000 2.966 11 H HA 0.460 5.016 4.556 0.001 0.000 0.330 11 H C -1.612 173.716 175.328 0.001 0.000 1.292 11 H CA -1.003 55.046 56.048 0.001 0.000 1.127 11 H CB 2.501 32.264 29.762 0.001 0.000 1.863 11 H HN 0.463 8.482 8.280 -0.435 0.000 0.543 12 N N 0.386 119.229 118.700 0.238 0.000 3.127 12 N HA 0.274 5.132 4.740 0.196 0.000 0.239 12 N C -2.172 173.379 175.510 0.070 0.000 1.407 12 N CA -0.770 52.365 53.050 0.143 0.000 0.891 12 N CB 2.232 40.766 38.487 0.079 0.000 1.447 12 N HN 0.673 9.167 8.380 0.190 0.000 0.507 13 S N -0.430 115.297 115.700 0.045 0.000 2.540 13 S HA 0.589 5.067 4.470 0.014 0.000 0.275 13 S C -1.982 172.628 174.600 0.016 0.000 1.123 13 S CA -0.270 57.940 58.200 0.017 0.000 0.907 13 S CB 1.457 64.655 63.200 -0.002 0.000 1.081 13 S HN 0.383 8.724 8.310 0.051 0.000 0.476 14 N N 1.843 120.549 118.700 0.010 0.000 4.526 14 N HA 0.096 4.840 4.740 0.007 0.000 0.186 14 N C -2.172 173.342 175.510 0.006 0.000 1.053 14 N CA -0.319 52.736 53.050 0.008 0.000 1.091 14 N CB 1.470 39.964 38.487 0.011 0.000 1.605 14 N HN 0.402 8.786 8.380 0.007 0.000 0.717 15 T N 1.231 115.787 114.554 0.004 0.000 2.907 15 T HA 0.455 4.806 4.350 0.003 0.000 0.284 15 T C -1.489 173.213 174.700 0.003 0.000 1.004 15 T CA -2.061 60.040 62.100 0.003 0.000 1.063 15 T CB 0.426 69.295 68.868 0.001 0.000 0.992 15 T HN -0.114 8.128 8.240 0.004 0.000 0.483 16 P HA 0.019 4.441 4.420 0.004 0.000 0.318 16 P C 0.349 177.650 177.300 0.002 0.000 1.309 16 P CA -0.996 62.106 63.100 0.003 0.000 0.736 16 P CB 0.634 32.335 31.700 0.003 0.000 1.440 17 G N -0.903 107.898 108.800 0.002 0.000 2.909 17 G HA2 -0.071 3.890 3.960 0.002 0.000 0.269 17 G HA3 -0.071 3.890 3.960 0.002 0.000 0.269 17 G C -0.325 174.576 174.900 0.001 0.000 0.726 17 G CA -0.361 44.740 45.100 0.002 0.000 2.082 17 G HN 0.031 8.323 8.290 0.002 0.000 0.588 18 I N 1.277 121.848 120.570 0.001 0.000 2.815 18 I HA -0.374 3.796 4.170 -0.000 0.000 0.291 18 I C 0.899 177.016 176.117 -0.000 0.000 1.209 18 I CA -0.497 60.803 61.300 0.000 0.000 1.431 18 I CB 0.104 38.103 38.000 -0.000 0.000 1.351 18 I HN -0.027 8.139 8.210 0.001 0.045 0.585 19 R N 3.676 124.176 120.500 -0.001 0.000 2.655 19 R HA -0.229 4.111 4.340 -0.001 0.000 0.266 19 R C -0.758 175.541 176.300 -0.001 0.000 0.981 19 R CA 0.892 56.991 56.100 -0.001 0.000 1.098 19 R CB 0.174 30.474 30.300 -0.002 0.000 0.928 19 R HN 0.168 8.437 8.270 -0.001 0.000 0.425 20 E N 2.477 122.676 120.200 -0.002 0.000 2.254 20 E HA 0.001 4.349 4.350 -0.002 0.000 0.258 20 E C -1.341 175.257 176.600 -0.003 0.000 1.033 20 E CA -0.477 55.922 56.400 -0.002 0.000 0.893 20 E CB 1.470 31.169 29.700 -0.002 0.000 1.204 20 E HN -0.020 8.339 8.360 -0.002 0.000 0.425 21 A N -0.862 121.956 122.820 -0.004 0.000 2.456 21 A HA 0.024 4.341 4.320 -0.005 0.000 0.294 21 A C -1.284 176.296 177.584 -0.006 0.000 1.057 21 A CA -0.286 51.748 52.037 -0.005 0.000 0.623 21 A CB 0.633 19.630 19.000 -0.005 0.000 1.338 21 A HN -0.164 7.984 8.150 -0.003 0.000 0.464 22 G N -0.063 108.733 108.800 -0.007 0.000 2.374 22 G HA2 -0.116 3.838 3.960 -0.010 0.000 0.289 22 G HA3 -0.116 3.839 3.960 -0.008 0.000 0.289 22 G C -0.600 174.295 174.900 -0.010 0.000 1.004 22 G CA -0.008 45.086 45.100 -0.009 0.000 1.292 22 G HN -0.115 8.170 8.290 -0.007 0.000 0.502 23 S N 0.539 116.233 115.700 -0.010 0.000 2.640 23 S HA -0.072 4.393 4.470 -0.009 0.000 0.262 23 S C -0.106 174.485 174.600 -0.015 0.000 1.232 23 S CA 0.038 58.231 58.200 -0.011 0.000 0.988 23 S CB 1.046 64.240 63.200 -0.010 0.000 1.034 23 S HN -0.074 8.230 8.310 -0.011 0.000 0.569 24 E N 0.419 120.610 120.200 -0.015 0.000 4.242 24 E HA 0.048 4.382 4.350 -0.026 0.000 0.393 24 E C -2.344 174.245 176.600 -0.018 0.000 1.061 24 E CA 0.353 56.740 56.400 -0.021 0.000 0.783 24 E CB 0.760 30.445 29.700 -0.024 0.000 1.241 24 E HN 0.132 8.484 8.360 -0.012 0.000 0.546 25 D N 3.288 123.676 120.400 -0.020 0.000 2.318 25 D HA 0.233 4.867 4.640 -0.010 0.000 0.233 25 D C -1.308 174.983 176.300 -0.016 0.000 1.348 25 D CA -0.137 53.855 54.000 -0.013 0.000 0.983 25 D CB 1.331 42.127 40.800 -0.006 0.000 1.416 25 D HN 0.124 8.479 8.370 -0.025 0.000 0.558 26 I N 3.690 124.247 120.570 -0.022 0.000 2.389 26 I HA 0.045 4.198 4.170 -0.028 0.000 0.295 26 I C -1.840 174.287 176.117 0.017 0.000 1.117 26 I CA -0.702 60.585 61.300 -0.022 0.000 1.317 26 I CB -0.951 37.004 38.000 -0.076 0.000 1.431 26 I HN 0.019 8.214 8.210 -0.026 0.000 0.521 27 I N 8.887 129.464 120.570 0.012 0.000 2.371 27 I HA 0.657 5.095 4.170 0.018 -0.257 0.290 27 I C -0.276 175.854 176.117 0.022 0.000 1.028 27 I CA -2.513 58.796 61.300 0.014 0.000 1.345 27 I CB -0.128 37.872 38.000 0.001 0.000 1.407 27 I HN -0.085 8.125 8.210 0.001 0.000 0.501 28 V N 3.930 123.853 119.914 0.015 0.000 2.638 28 V HA 0.482 4.740 4.120 0.003 -0.137 0.306 28 V C -2.076 173.970 176.094 -0.080 0.000 1.052 28 V CA -2.562 59.735 62.300 -0.004 0.000 0.885 28 V CB 3.008 34.869 31.823 0.063 0.000 0.999 28 V HN 0.040 8.232 8.190 0.003 0.000 0.424 29 V N 6.023 125.881 119.914 -0.092 0.000 2.465 29 V HA 0.411 4.685 4.120 -0.108 -0.218 0.279 29 V C -0.525 175.460 176.094 -0.181 0.000 1.045 29 V CA -3.104 59.126 62.300 -0.117 0.000 0.938 29 V CB 2.545 34.315 31.823 -0.088 0.000 0.986 29 V HN 0.088 8.142 8.190 -0.074 0.092 0.467 30 A N 8.455 131.160 122.820 -0.192 0.000 2.522 30 A HA -0.001 4.335 4.320 -0.291 -0.191 0.256 30 A C 0.360 177.808 177.584 -0.227 0.000 1.086 30 A CA 0.229 52.154 52.037 -0.187 0.000 0.763 30 A CB 0.036 19.061 19.000 0.042 0.000 1.024 30 A HN 0.606 8.667 8.150 -0.148 0.000 0.502 31 L N 3.492 124.455 121.223 -0.434 0.000 2.418 31 L HA -0.175 3.757 4.340 -0.681 0.000 0.218 31 L C -0.788 175.216 176.870 -1.444 0.000 1.125 31 L CA 1.294 55.532 54.840 -1.004 0.000 0.835 31 L CB 0.433 41.744 42.059 -1.246 0.000 0.953 31 L HN 0.822 8.675 8.230 -0.339 0.174 0.454 32 Y N -6.603 113.581 120.300 -0.194 0.000 2.558 32 Y HA 0.089 4.574 4.550 -0.109 0.000 0.333 32 Y C -1.681 174.301 175.900 0.136 0.000 1.125 32 Y CA -2.455 55.521 58.100 -0.206 0.000 1.039 32 Y CB 2.636 40.647 38.460 -0.749 0.000 1.331 32 Y HN -0.911 7.232 8.280 -0.169 0.036 0.456 33 D N 1.039 121.606 120.400 0.278 0.000 2.488 33 D HA -0.131 4.635 4.640 0.269 0.035 0.238 33 D C -2.119 174.351 176.300 0.283 0.000 1.138 33 D CA 1.629 55.776 54.000 0.245 0.000 0.873 33 D CB -0.087 40.792 40.800 0.131 0.000 1.183 33 D HN 0.201 8.695 8.370 0.206 0.000 0.458 34 Y N 2.795 122.940 120.300 -0.259 0.000 2.386 34 Y HA 0.234 4.659 4.550 -0.208 0.000 0.334 34 Y C -2.166 173.410 175.900 -0.540 0.000 1.002 34 Y CA -0.613 57.149 58.100 -0.563 0.000 1.068 34 Y CB 4.007 41.517 38.460 -1.582 0.000 1.203 34 Y HN 0.177 8.250 8.280 -0.150 0.117 0.443 35 E N 8.403 128.154 120.200 -0.747 0.000 3.588 35 E HA 0.173 4.305 4.350 -0.363 0.000 0.213 35 E C -1.818 174.397 176.600 -0.642 0.000 1.168 35 E CA -1.547 54.548 56.400 -0.509 0.000 1.254 35 E CB 0.388 29.919 29.700 -0.283 0.000 1.302 35 E HN 0.400 8.262 8.360 -0.828 0.000 0.429 36 A N -0.008 122.284 122.820 -0.880 0.000 1.732 36 A HA -0.266 3.801 4.320 -0.422 0.000 0.232 36 A C -0.369 176.841 177.584 -0.623 0.000 1.265 36 A CA 0.946 52.636 52.037 -0.578 0.000 0.721 36 A CB -1.278 17.615 19.000 -0.179 0.000 1.192 36 A HN 0.210 7.798 8.150 -0.936 0.000 0.250 37 I N 0.579 120.625 120.570 -0.874 0.000 2.202 37 I HA -0.273 3.653 4.170 -0.408 0.000 0.242 37 I C 0.881 176.811 176.117 -0.311 0.000 1.091 37 I CA 2.127 63.107 61.300 -0.533 0.000 1.368 37 I CB 0.477 38.219 38.000 -0.430 0.000 1.058 37 I HN 0.284 7.726 8.210 -1.279 0.000 0.410 38 H N -3.551 115.428 119.070 -0.151 0.000 2.737 38 H HA 0.276 4.777 4.556 -0.092 0.000 0.358 38 H C -1.751 173.464 175.328 -0.189 0.000 1.187 38 H CA -2.157 53.775 56.048 -0.193 0.000 1.221 38 H CB 1.389 30.944 29.762 -0.345 0.000 1.799 38 H HN -0.604 6.964 8.280 -1.187 0.000 0.568 39 H N -1.151 117.952 119.070 0.056 0.000 2.889 39 H HA -0.247 4.311 4.556 0.004 0.000 0.383 39 H C -0.358 174.996 175.328 0.043 0.000 1.433 39 H CA 0.454 56.516 56.048 0.023 0.000 1.461 39 H CB 0.371 30.141 29.762 0.014 0.000 1.475 39 H HN -0.035 8.319 8.280 0.124 0.000 0.611 40 E N -1.213 119.084 120.200 0.161 0.000 2.246 40 E HA -0.340 4.100 4.350 0.151 0.000 0.173 40 E C -1.991 174.707 176.600 0.163 0.000 1.532 40 E CA 1.045 57.546 56.400 0.169 0.000 0.672 40 E CB -0.361 29.482 29.700 0.238 0.000 1.078 40 E HN 0.278 8.762 8.360 0.205 0.000 0.338 41 D N -2.122 118.358 120.400 0.134 0.000 2.745 41 D HA 0.188 5.074 4.640 0.288 -0.073 0.221 41 D C -1.621 174.812 176.300 0.222 0.000 1.237 41 D CA -0.737 53.384 54.000 0.202 0.000 0.781 41 D CB 2.169 43.050 40.800 0.136 0.000 1.575 41 D HN -0.522 7.911 8.370 0.104 0.000 0.482 42 L N 0.944 122.356 121.223 0.314 0.000 2.379 42 L HA 0.317 4.772 4.340 0.192 0.000 0.269 42 L C -1.248 175.875 176.870 0.422 0.000 1.084 42 L CA -1.226 53.793 54.840 0.299 0.000 0.802 42 L CB 3.344 45.565 42.059 0.271 0.000 1.175 42 L HN 0.857 9.180 8.230 0.366 0.127 0.448 43 S N 1.297 117.154 115.700 0.262 0.000 2.475 43 S HA 0.209 4.790 4.470 0.085 -0.060 0.298 43 S C -1.137 173.594 174.600 0.218 0.000 1.119 43 S CA -0.799 57.470 58.200 0.115 0.000 1.085 43 S CB 1.658 64.838 63.200 -0.033 0.000 1.028 43 S HN -0.133 8.293 8.310 0.194 0.000 0.489 44 F N 0.066 120.166 119.950 0.249 0.000 2.950 44 F HA 0.455 5.055 4.527 0.121 0.000 0.327 44 F C -2.639 173.260 175.800 0.164 0.000 1.197 44 F CA -1.747 56.355 58.000 0.170 0.000 0.954 44 F CB 0.613 39.705 39.000 0.154 0.000 1.442 44 F HN 0.671 8.453 8.300 -0.681 0.108 0.509 45 Q N -2.882 117.174 119.800 0.426 0.000 2.433 45 Q HA 0.227 4.697 4.340 0.217 0.000 0.279 45 Q C -1.513 174.661 176.000 0.289 0.000 1.105 45 Q CA -2.044 53.920 55.803 0.270 0.000 0.815 45 Q CB 4.226 33.053 28.738 0.148 0.000 1.403 45 Q HN 0.185 8.724 8.270 0.448 0.000 0.435 46 K N 3.158 123.670 120.400 0.186 0.000 2.307 46 K HA -0.470 4.041 4.320 0.093 -0.135 0.285 46 K C 0.305 176.926 176.600 0.036 0.000 1.073 46 K CA 1.555 57.896 56.287 0.089 0.000 0.996 46 K CB -0.984 31.541 32.500 0.042 0.000 0.994 46 K HN 0.049 8.651 8.250 0.155 -0.259 0.452 47 G N 5.616 114.422 108.800 0.011 0.000 2.227 47 G HA2 -0.287 3.648 3.960 -0.042 0.000 0.168 47 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.168 47 G C -0.933 173.971 174.900 0.007 0.000 1.006 47 G CA -0.580 44.514 45.100 -0.009 0.000 0.684 47 G HN 0.171 8.463 8.290 0.004 0.000 0.489 48 D N 1.494 121.918 120.400 0.040 0.000 2.304 48 D HA 0.128 4.792 4.640 0.039 0.000 0.247 48 D C -1.015 175.273 176.300 -0.019 0.000 1.089 48 D CA 0.579 54.605 54.000 0.043 0.000 0.910 48 D CB 1.311 42.186 40.800 0.126 0.000 1.199 48 D HN -0.011 8.309 8.370 0.083 0.100 0.426 49 Q N 0.744 120.537 119.800 -0.012 0.000 2.274 49 Q HA 0.522 5.012 4.340 -0.061 -0.187 0.260 49 Q C -0.743 175.242 176.000 -0.024 0.000 0.974 49 Q CA -0.868 54.916 55.803 -0.032 0.000 0.876 49 Q CB 2.598 31.327 28.738 -0.016 0.000 1.297 49 Q HN 0.275 8.550 8.270 0.009 0.000 0.446 50 M N 0.954 120.530 119.600 -0.040 0.000 2.518 50 M HA 0.334 4.954 4.480 0.005 -0.137 0.300 50 M C -1.621 174.687 176.300 0.013 0.000 1.175 50 M CA -0.647 54.644 55.300 -0.015 0.000 0.890 50 M CB 4.608 37.177 32.600 -0.051 0.000 1.710 50 M HN 0.055 8.313 8.290 -0.052 0.000 0.453 51 V N 3.144 123.074 119.914 0.027 0.000 2.299 51 V HA 0.092 4.228 4.120 0.026 0.000 0.255 51 V C -0.490 175.636 176.094 0.054 0.000 1.100 51 V CA -1.177 61.142 62.300 0.032 0.000 0.938 51 V CB -1.367 30.469 31.823 0.023 0.000 1.139 51 V HN 0.251 8.357 8.190 0.029 0.102 0.490 52 V N 8.717 128.675 119.914 0.075 0.000 2.458 52 V HA -0.310 3.908 4.120 0.163 0.000 0.287 52 V C -0.754 175.373 176.094 0.054 0.000 1.009 52 V CA 2.117 64.486 62.300 0.115 0.000 1.091 52 V CB -1.138 30.782 31.823 0.162 0.000 0.960 52 V HN 0.846 8.983 8.190 0.070 0.095 0.476 53 L N 7.307 128.575 121.223 0.075 0.000 2.347 53 L HA 0.154 4.505 4.340 0.019 0.000 0.196 53 L C 0.622 177.516 176.870 0.040 0.000 1.072 53 L CA 1.003 55.870 54.840 0.044 0.000 0.817 53 L CB 0.698 42.784 42.059 0.046 0.000 1.029 53 L HN 0.813 8.982 8.230 0.117 0.131 0.478 54 E N -2.073 118.187 120.200 0.099 0.000 2.212 54 E HA 0.183 4.553 4.350 0.033 0.000 0.268 54 E C -1.800 174.873 176.600 0.121 0.000 0.902 54 E CA -1.476 54.986 56.400 0.103 0.000 0.779 54 E CB 2.750 32.553 29.700 0.172 0.000 1.172 54 E HN -0.787 7.666 8.360 0.154 0.000 0.409 55 E N 5.417 125.600 120.200 -0.027 0.000 3.374 55 E HA 0.240 4.655 4.350 0.108 0.000 0.223 55 E C -0.338 176.252 176.600 -0.018 0.000 1.210 55 E CA -0.764 55.528 56.400 -0.181 0.000 0.987 55 E CB 0.496 29.672 29.700 -0.873 0.000 1.322 55 E HN 0.427 8.756 8.360 -0.052 0.000 0.404 56 S N 3.975 119.757 115.700 0.137 0.000 2.365 56 S HA -0.286 4.219 4.470 0.059 0.000 0.221 56 S C 0.571 175.244 174.600 0.120 0.000 1.037 56 S CA 2.911 61.172 58.200 0.101 0.000 1.060 56 S CB 0.505 63.754 63.200 0.081 0.000 0.974 56 S HN 0.458 8.894 8.310 0.210 0.000 0.427 57 G N -1.595 107.342 108.800 0.228 0.000 2.691 57 G HA2 0.151 4.216 3.960 0.174 0.000 0.169 57 G HA3 0.151 4.215 3.960 0.173 0.000 0.169 57 G C -0.198 174.948 174.900 0.410 0.000 1.638 57 G CA 0.713 45.953 45.100 0.234 0.000 0.822 57 G HN -0.476 7.999 8.290 0.308 0.000 0.768 58 E N 0.826 121.173 120.200 0.246 0.000 2.038 58 E HA 0.052 4.443 4.350 0.069 0.000 0.190 58 E C 0.081 176.450 176.600 -0.385 0.000 0.967 58 E CA 1.286 57.669 56.400 -0.029 0.000 0.816 58 E CB 0.533 30.111 29.700 -0.204 0.000 0.784 58 E HN 0.135 8.625 8.360 0.217 0.000 0.456 59 W N -0.550 120.657 121.300 -0.156 0.000 2.266 59 W HA -0.048 4.572 4.660 -0.392 -0.196 0.317 59 W C -0.245 176.335 176.519 0.101 0.000 1.310 59 W CA -0.182 57.044 57.345 -0.197 0.000 1.207 59 W CB 0.314 29.699 29.460 -0.124 0.000 1.199 59 W HN -0.432 7.969 8.180 0.369 0.000 0.544 60 W N 1.416 122.855 121.300 0.232 0.000 2.706 60 W HA 0.500 5.351 4.660 0.205 -0.068 0.346 60 W C -0.975 175.744 176.519 0.333 0.000 1.071 60 W CA -3.770 53.702 57.345 0.211 0.000 1.206 60 W CB 2.634 32.148 29.460 0.090 0.000 1.413 60 W HN 1.021 9.226 8.180 0.041 0.000 0.542 61 K N 2.879 123.616 120.400 0.563 0.000 2.231 61 K HA 0.277 4.958 4.320 0.339 -0.157 0.275 61 K C -1.789 174.932 176.600 0.203 0.000 1.105 61 K CA -0.791 55.703 56.287 0.346 0.000 0.931 61 K CB 0.194 32.814 32.500 0.199 0.000 1.296 61 K HN 0.833 9.271 8.250 0.507 0.115 0.446 62 A N 6.068 128.993 122.820 0.173 0.000 2.354 62 A HA 0.679 5.211 4.320 0.103 -0.151 0.321 62 A C -2.285 175.344 177.584 0.075 0.000 1.125 62 A CA -2.220 49.886 52.037 0.114 0.000 0.799 62 A CB 4.142 23.209 19.000 0.113 0.000 1.293 62 A HN 0.156 8.420 8.150 0.190 0.000 0.452 63 R N 1.739 122.271 120.500 0.054 0.000 2.255 63 R HA 0.369 4.855 4.340 0.050 -0.115 0.326 63 R C -0.359 175.970 176.300 0.048 0.000 0.986 63 R CA -1.622 54.506 56.100 0.046 0.000 0.847 63 R CB 1.882 32.202 30.300 0.032 0.000 1.111 63 R HN -0.160 8.045 8.270 0.050 0.095 0.452 64 S N 5.279 121.018 115.700 0.065 0.000 2.563 64 S HA -0.216 4.293 4.470 0.065 0.000 0.294 64 S C 0.064 174.694 174.600 0.049 0.000 1.279 64 S CA 1.165 59.408 58.200 0.071 0.000 1.069 64 S CB 0.392 63.654 63.200 0.104 0.000 0.828 64 S HN 0.196 8.552 8.310 0.077 0.000 0.497 65 L N 6.406 127.653 121.223 0.040 0.000 2.672 65 L HA -0.082 4.275 4.340 0.028 0.000 0.236 65 L C -0.909 175.981 176.870 0.033 0.000 1.186 65 L CA -0.108 54.750 54.840 0.030 0.000 0.977 65 L CB -1.131 40.940 42.059 0.020 0.000 1.203 65 L HN 0.312 8.565 8.230 0.038 0.000 0.448 66 A N -2.200 120.647 122.820 0.045 0.000 2.026 66 A HA 0.298 4.640 4.320 0.036 0.000 0.198 66 A C 0.376 177.985 177.584 0.041 0.000 1.390 66 A CA 1.428 53.491 52.037 0.044 0.000 0.915 66 A CB 1.628 20.663 19.000 0.058 0.000 0.974 66 A HN -0.345 7.728 8.150 0.054 0.109 0.477 67 T N -6.412 108.169 114.554 0.046 0.000 3.058 67 T HA 0.187 4.557 4.350 0.033 0.000 0.278 67 T C -0.062 174.659 174.700 0.035 0.000 0.974 67 T CA -1.127 60.997 62.100 0.040 0.000 0.893 67 T CB 1.630 70.525 68.868 0.046 0.000 1.138 67 T HN -0.740 7.533 8.240 0.055 0.000 0.529 68 R N -3.245 117.277 120.500 0.036 0.000 3.863 68 R HA -0.463 4.049 4.340 0.031 -0.154 0.313 68 R C -0.887 175.431 176.300 0.031 0.000 1.202 68 R CA 1.460 57.578 56.100 0.030 0.000 0.852 68 R CB -2.649 27.665 30.300 0.022 0.000 1.292 68 R HN -0.064 8.151 8.270 0.040 0.079 0.519 69 K N -1.547 118.878 120.400 0.042 0.000 2.143 69 K HA -0.170 4.168 4.320 0.030 0.000 0.239 69 K C -0.811 175.812 176.600 0.037 0.000 1.048 69 K CA 0.843 57.155 56.287 0.042 0.000 0.867 69 K CB 1.062 33.596 32.500 0.058 0.000 1.088 69 K HN -0.522 7.729 8.250 0.052 0.030 0.510 70 E N -2.686 117.529 120.200 0.025 0.000 2.287 70 E HA 0.156 4.658 4.350 0.020 -0.140 0.274 70 E C -1.158 175.428 176.600 -0.025 0.000 0.896 70 E CA -0.777 55.625 56.400 0.003 0.000 0.788 70 E CB 2.858 32.548 29.700 -0.017 0.000 1.244 70 E HN 0.002 8.375 8.360 0.023 0.000 0.408 71 G N 2.198 110.984 108.800 -0.024 0.000 2.489 71 G HA2 0.101 3.921 3.960 -0.234 0.000 0.291 71 G HA3 0.101 4.071 3.960 0.016 0.000 0.291 71 G C -3.013 171.904 174.900 0.030 0.000 1.487 71 G CA 0.217 45.276 45.100 -0.067 0.000 0.795 71 G HN -0.143 8.156 8.290 0.016 0.000 0.513 72 Y N -1.365 119.025 120.300 0.150 0.000 2.497 72 Y HA 0.104 4.967 4.550 0.209 -0.188 0.334 72 Y C 0.363 176.420 175.900 0.261 0.000 1.199 72 Y CA -0.259 57.958 58.100 0.196 0.000 1.425 72 Y CB 0.672 39.219 38.460 0.146 0.000 1.291 72 Y HN 0.095 8.316 8.280 -0.098 0.000 0.562 73 I N -5.148 115.689 120.570 0.444 0.000 2.828 73 I HA 0.618 5.005 4.170 0.362 0.000 0.302 73 I C -2.486 173.668 176.117 0.062 0.000 1.101 73 I CA -3.937 57.529 61.300 0.277 0.000 1.031 73 I CB 3.304 41.347 38.000 0.071 0.000 1.231 73 I HN 1.160 9.516 8.210 0.438 0.117 0.427 74 P HA 0.328 3.822 4.420 -1.543 0.000 0.280 74 P C -0.325 176.473 177.300 -0.838 0.000 1.244 74 P CA -0.467 61.975 63.100 -1.097 0.000 0.784 74 P CB 0.759 31.617 31.700 -1.403 0.000 0.913 75 S N 3.636 118.676 115.700 -1.101 0.000 2.414 75 S HA -0.235 3.472 4.470 -1.273 0.000 0.227 75 S C 1.244 175.505 174.600 -0.565 0.000 1.022 75 S CA 3.268 60.757 58.200 -1.185 0.000 0.958 75 S CB -0.113 62.051 63.200 -1.726 0.000 0.797 75 S HN 0.232 7.805 8.310 -1.228 0.000 0.493 76 N N -0.738 117.708 118.700 -0.423 0.000 2.573 76 N HA -0.161 4.513 4.740 -0.109 0.000 0.187 76 N C -0.385 175.225 175.510 0.166 0.000 1.107 76 N CA 1.637 54.616 53.050 -0.119 0.000 0.918 76 N CB -1.475 36.951 38.487 -0.102 0.000 0.966 76 N HN 0.465 8.485 8.380 -0.600 0.000 0.448 77 Y N -1.902 118.298 120.300 -0.166 0.000 2.584 77 Y HA 0.161 4.980 4.550 0.448 0.000 0.254 77 Y C -1.453 174.360 175.900 -0.146 0.000 1.177 77 Y CA -1.068 57.082 58.100 0.083 0.000 1.216 77 Y CB 0.760 39.302 38.460 0.136 0.000 1.172 77 Y HN -0.665 7.358 8.280 -0.105 0.194 0.529 78 V N -6.489 113.325 119.914 -0.167 0.000 3.160 78 V HA 1.056 5.303 4.120 -0.251 -0.278 0.310 78 V C -2.126 173.869 176.094 -0.164 0.000 1.181 78 V CA -3.621 58.535 62.300 -0.239 0.000 1.047 78 V CB 4.717 36.347 31.823 -0.321 0.000 1.068 78 V HN -0.419 7.489 8.190 -0.180 0.173 0.441 79 A N -0.349 122.402 122.820 -0.116 0.000 2.497 79 A HA 0.383 4.695 4.320 -0.013 0.000 0.280 79 A C -0.914 176.661 177.584 -0.015 0.000 1.065 79 A CA -0.654 51.352 52.037 -0.053 0.000 0.781 79 A CB 2.261 21.209 19.000 -0.087 0.000 1.289 79 A HN 0.100 8.262 8.150 -0.125 -0.088 0.415 80 R N 4.847 125.373 120.500 0.044 0.000 2.505 80 R HA -0.278 4.315 4.340 0.051 -0.222 0.274 80 R C 1.505 177.807 176.300 0.002 0.000 0.955 80 R CA 1.484 57.608 56.100 0.039 0.000 1.109 80 R CB 0.222 30.549 30.300 0.046 0.000 0.890 80 R HN 0.333 8.657 8.270 0.091 0.000 0.415 81 V N 3.456 123.368 119.914 -0.004 0.000 2.469 81 V HA -0.346 3.761 4.120 -0.022 0.000 0.251 81 V C 0.739 176.827 176.094 -0.012 0.000 1.064 81 V CA 3.586 65.878 62.300 -0.014 0.000 1.066 81 V CB 0.245 32.061 31.823 -0.013 0.000 0.667 81 V HN 0.545 8.633 8.190 0.001 0.102 0.461 82 D N -2.906 117.489 120.400 -0.007 0.000 2.319 82 D HA 0.035 4.670 4.640 -0.010 0.000 0.230 82 D C -0.262 176.035 176.300 -0.006 0.000 1.094 82 D CA 1.283 55.278 54.000 -0.008 0.000 0.856 82 D CB -0.151 40.644 40.800 -0.009 0.000 0.915 82 D HN 0.154 8.510 8.370 -0.004 0.012 0.517 83 S N -1.323 114.374 115.700 -0.004 0.000 2.651 83 S HA 0.123 4.592 4.470 -0.002 0.000 0.246 83 S C -0.732 173.862 174.600 -0.011 0.000 1.039 83 S CA -0.509 57.690 58.200 -0.002 0.000 1.013 83 S CB 0.542 63.749 63.200 0.011 0.000 0.861 83 S HN -0.225 7.852 8.310 -0.006 0.230 0.485 84 L N 1.175 122.389 121.223 -0.015 0.000 2.343 84 L HA 0.159 4.483 4.340 -0.026 0.000 0.275 84 L C -0.391 176.469 176.870 -0.016 0.000 1.056 84 L CA -0.399 54.428 54.840 -0.021 0.000 0.804 84 L CB 0.712 42.756 42.059 -0.026 0.000 1.203 84 L HN -0.856 7.304 8.230 -0.014 0.062 0.440 85 E N 1.134 121.323 120.200 -0.017 0.000 2.256 85 E HA 0.239 4.582 4.350 -0.012 0.000 0.268 85 E C -0.428 176.164 176.600 -0.014 0.000 0.877 85 E CA -0.451 55.941 56.400 -0.013 0.000 0.757 85 E CB 1.516 31.210 29.700 -0.011 0.000 1.183 85 E HN 0.218 8.565 8.360 -0.022 0.000 0.418 86 T N 0.000 114.547 114.554 -0.012 0.000 3.816 86 T HA 0.000 4.344 4.350 -0.010 0.000 0.228 86 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 86 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 86 T HN 0.000 8.234 8.240 -0.010 0.000 0.658