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 2qho_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LR 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 1 M C 0.000 176.221 176.300 -0.131 0.000 0.000 1 M CA 0.000 55.246 55.300 -0.089 0.000 0.000 1 M CB 0.000 32.549 32.600 -0.084 0.000 0.000 2 Q N 5.473 125.172 119.800 -0.168 0.000 2.286 2 Q HA 0.712 5.051 4.340 -0.000 0.000 0.257 2 Q C -1.157 174.600 176.000 -0.405 0.000 0.941 2 Q CA -0.448 55.194 55.803 -0.269 0.000 0.912 2 Q CB 0.954 29.526 28.738 -0.276 0.000 1.192 2 Q HN 0.692 8.962 8.270 -0.000 0.000 0.410 3 I N -0.606 119.690 120.570 -0.456 0.000 3.108 3 I HA 0.621 4.790 4.170 -0.000 0.000 0.312 3 I C -1.320 174.393 176.117 -0.672 0.000 1.095 3 I CA -1.341 59.641 61.300 -0.530 0.000 1.000 3 I CB 1.797 39.636 38.000 -0.269 0.000 1.229 3 I HN 0.443 8.653 8.210 -0.000 0.000 0.454 4 F N 1.883 121.806 119.950 -0.045 0.000 2.480 4 F HA 0.678 5.204 4.527 -0.001 0.000 0.329 4 F C -0.336 175.419 175.800 -0.075 0.000 1.091 4 F CA -1.088 56.883 58.000 -0.049 0.000 0.972 4 F CB 2.177 41.153 39.000 -0.040 0.000 1.150 4 F HN 0.079 8.379 8.300 -0.000 0.000 0.467 5 V N 2.999 122.978 119.914 0.109 0.000 2.376 5 V HA 0.328 4.448 4.120 -0.000 0.000 0.287 5 V C -0.482 175.627 176.094 0.025 0.000 1.015 5 V CA -1.172 61.140 62.300 0.020 0.000 0.834 5 V CB 1.330 33.155 31.823 0.004 0.000 1.001 5 V HN 0.652 8.842 8.190 -0.000 0.000 0.428 6 K N 3.097 123.481 120.400 -0.026 0.000 2.211 6 K HA 0.513 4.833 4.320 -0.000 0.000 0.275 6 K C 0.635 177.278 176.600 0.072 0.000 1.024 6 K CA -0.395 55.904 56.287 0.021 0.000 0.887 6 K CB 1.620 34.132 32.500 0.020 0.000 1.084 6 K HN 0.849 9.099 8.250 -0.000 0.000 0.463 7 T N -0.416 114.175 114.554 0.062 0.000 2.726 7 T HA 0.061 4.411 4.350 -0.000 0.000 0.294 7 T C 1.339 176.085 174.700 0.077 0.000 1.013 7 T CA -0.761 61.376 62.100 0.062 0.000 0.996 7 T CB 0.560 69.452 68.868 0.039 0.000 1.016 7 T HN 0.492 8.732 8.240 -0.000 0.000 0.529 8 L N 0.981 122.239 121.223 0.058 0.000 2.083 8 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 8 L C 2.601 179.491 176.870 0.034 0.000 1.083 8 L CA 2.369 57.236 54.840 0.045 0.000 0.752 8 L CB -1.067 41.008 42.059 0.026 0.000 0.899 8 L HN 1.085 9.315 8.230 -0.000 0.000 0.433 9 T N -3.861 110.710 114.554 0.028 0.000 3.148 9 T HA 0.163 4.513 4.350 -0.000 0.000 0.253 9 T C 1.273 175.986 174.700 0.022 0.000 1.134 9 T CA 0.521 62.633 62.100 0.019 0.000 1.051 9 T CB 0.094 68.970 68.868 0.013 0.000 0.959 9 T HN 0.570 8.810 8.240 -0.000 0.000 0.525 10 G N 1.264 110.086 108.800 0.036 0.000 2.141 10 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.231 10 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.231 10 G C -0.085 174.827 174.900 0.019 0.000 0.984 10 G CA 0.033 45.153 45.100 0.033 0.000 0.660 10 G HN 0.834 9.124 8.290 -0.000 0.000 0.525 11 K N 1.177 121.590 120.400 0.021 0.000 2.350 11 K HA 0.443 4.763 4.320 -0.000 0.000 0.279 11 K C -0.120 176.493 176.600 0.020 0.000 1.027 11 K CA 0.221 56.517 56.287 0.016 0.000 0.969 11 K CB 0.254 32.764 32.500 0.017 0.000 0.954 11 K HN 0.060 8.310 8.250 -0.000 0.000 0.474 12 T N 5.328 119.890 114.554 0.014 0.000 2.767 12 T HA 0.339 4.689 4.350 -0.000 0.000 0.288 12 T C -0.310 174.427 174.700 0.062 0.000 0.963 12 T CA -0.647 61.473 62.100 0.033 0.000 1.019 12 T CB 0.497 69.360 68.868 -0.008 0.000 0.923 12 T HN 0.335 8.575 8.240 -0.000 0.000 0.468 13 I N 3.694 124.313 120.570 0.082 0.000 2.355 13 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 13 I C 0.671 176.855 176.117 0.111 0.000 0.999 13 I CA -0.778 60.565 61.300 0.071 0.000 1.163 13 I CB 0.841 38.865 38.000 0.040 0.000 1.316 13 I HN 0.541 8.751 8.210 -0.000 0.000 0.454 14 T N 7.572 122.194 114.554 0.113 0.000 2.771 14 T HA 0.672 5.022 4.350 -0.000 0.000 0.291 14 T C 0.203 174.895 174.700 -0.012 0.000 0.954 14 T CA -0.334 61.821 62.100 0.092 0.000 1.045 14 T CB 0.981 69.934 68.868 0.141 0.000 0.917 14 T HN 0.266 8.506 8.240 -0.000 0.000 0.484 15 L N 2.366 123.537 121.223 -0.087 0.000 2.354 15 L HA 0.624 4.964 4.340 -0.000 0.000 0.269 15 L C -0.182 176.618 176.870 -0.117 0.000 1.005 15 L CA -1.152 53.638 54.840 -0.084 0.000 0.819 15 L CB 2.211 44.225 42.059 -0.076 0.000 1.311 15 L HN 0.450 8.680 8.230 -0.000 0.000 0.423 16 E N 1.869 122.019 120.200 -0.083 0.000 2.133 16 E HA 0.543 4.893 4.350 -0.000 0.000 0.274 16 E C -1.080 175.476 176.600 -0.073 0.000 0.930 16 E CA -0.453 55.897 56.400 -0.083 0.000 0.770 16 E CB 1.515 31.180 29.700 -0.059 0.000 1.104 16 E HN 0.367 8.727 8.360 -0.000 0.000 0.403 17 V N 0.741 120.604 119.914 -0.084 0.000 3.158 17 V HA 0.724 4.844 4.120 -0.000 0.000 0.311 17 V C -0.659 175.397 176.094 -0.063 0.000 1.181 17 V CA -0.947 61.311 62.300 -0.071 0.000 1.054 17 V CB 2.164 33.937 31.823 -0.083 0.000 1.085 17 V HN 0.483 8.673 8.190 -0.000 0.000 0.446 18 E N 0.968 121.137 120.200 -0.051 0.000 2.227 18 E HA 0.487 4.837 4.350 -0.000 0.000 0.268 18 E C -2.262 174.311 176.600 -0.045 0.000 0.907 18 E CA -2.262 54.111 56.400 -0.045 0.000 0.786 18 E CB 2.026 31.706 29.700 -0.033 0.000 1.191 18 E HN 0.485 8.845 8.360 -0.000 0.000 0.411 19 P HA -0.179 4.241 4.420 -0.000 0.000 0.217 19 P C 1.096 178.379 177.300 -0.029 0.000 1.148 19 P CA 1.550 64.626 63.100 -0.040 0.000 0.828 19 P CB 0.237 31.917 31.700 -0.035 0.000 0.783 20 S N -2.606 113.079 115.700 -0.025 0.000 2.607 20 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 20 S C 0.615 175.205 174.600 -0.015 0.000 0.969 20 S CA -0.009 58.179 58.200 -0.020 0.000 0.927 20 S CB -0.956 62.233 63.200 -0.018 0.000 0.772 20 S HN 0.027 8.337 8.310 -0.000 0.000 0.533 21 D N 3.782 124.171 120.400 -0.018 0.000 2.424 21 D HA 0.206 4.845 4.640 -0.000 0.000 0.244 21 D C 0.801 177.100 176.300 -0.001 0.000 1.134 21 D CA 0.506 54.497 54.000 -0.014 0.000 0.881 21 D CB 1.245 42.030 40.800 -0.024 0.000 1.191 21 D HN 0.502 8.872 8.370 -0.000 0.000 0.445 22 T N -0.583 113.974 114.554 0.005 0.000 2.788 22 T HA 0.149 4.499 4.350 -0.000 0.000 0.287 22 T C 1.828 176.542 174.700 0.022 0.000 1.007 22 T CA -0.858 61.255 62.100 0.022 0.000 1.005 22 T CB 0.755 69.635 68.868 0.020 0.000 1.012 22 T HN 0.131 8.371 8.240 -0.000 0.000 0.530 23 I N 0.368 120.965 120.570 0.044 0.000 2.226 23 I HA -0.086 4.084 4.170 -0.000 0.000 0.245 23 I C 2.646 178.769 176.117 0.009 0.000 1.100 23 I CA 1.522 62.835 61.300 0.023 0.000 1.374 23 I CB -1.472 36.551 38.000 0.039 0.000 1.057 23 I HN 0.790 9.000 8.210 -0.000 0.000 0.413 24 E N 1.882 122.092 120.200 0.017 0.000 2.097 24 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 24 E C 1.867 178.468 176.600 0.002 0.000 1.000 24 E CA 1.618 58.024 56.400 0.009 0.000 0.804 24 E CB -0.260 29.447 29.700 0.012 0.000 0.740 24 E HN 0.372 8.732 8.360 -0.000 0.000 0.454 25 N N -0.281 118.419 118.700 -0.000 0.000 2.104 25 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 25 N C 1.878 177.380 175.510 -0.013 0.000 1.024 25 N CA 1.569 54.615 53.050 -0.007 0.000 0.853 25 N CB -0.453 38.029 38.487 -0.009 0.000 1.008 25 N HN 0.116 8.496 8.380 -0.000 0.000 0.424 26 V N 1.521 121.425 119.914 -0.017 0.000 2.427 26 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 26 V C 2.132 178.215 176.094 -0.019 0.000 1.051 26 V CA 1.439 63.723 62.300 -0.026 0.000 1.048 26 V CB -0.373 31.426 31.823 -0.039 0.000 0.666 26 V HN 0.308 8.498 8.190 -0.000 0.000 0.456 27 K N 0.371 120.763 120.400 -0.013 0.000 2.097 27 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 27 K C 2.268 178.865 176.600 -0.006 0.000 1.049 27 K CA 1.407 57.690 56.287 -0.008 0.000 0.933 27 K CB -0.364 32.134 32.500 -0.003 0.000 0.717 27 K HN 0.483 8.733 8.250 -0.000 0.000 0.442 28 A N 1.730 124.546 122.820 -0.006 0.000 1.969 28 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 28 A C 1.795 179.374 177.584 -0.008 0.000 1.169 28 A CA 1.288 53.321 52.037 -0.006 0.000 0.635 28 A CB -0.175 18.822 19.000 -0.005 0.000 0.810 28 A HN 0.171 8.321 8.150 -0.000 0.000 0.445 29 K N -0.339 120.054 120.400 -0.012 0.000 2.097 29 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 29 K C 1.693 178.286 176.600 -0.011 0.000 1.050 29 K CA 1.368 57.647 56.287 -0.014 0.000 0.938 29 K CB -0.317 32.170 32.500 -0.021 0.000 0.718 29 K HN 0.526 8.776 8.250 -0.000 0.000 0.442 30 I N 1.214 121.778 120.570 -0.010 0.000 2.252 30 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 30 I C 2.820 178.935 176.117 -0.002 0.000 1.102 30 I CA 1.156 62.452 61.300 -0.006 0.000 1.385 30 I CB -0.256 37.741 38.000 -0.005 0.000 1.064 30 I HN 0.272 8.482 8.210 -0.000 0.000 0.414 31 Q N 1.176 120.974 119.800 -0.002 0.000 2.030 31 Q HA -0.321 4.019 4.340 -0.000 0.000 0.204 31 Q C 1.829 177.829 176.000 -0.001 0.000 0.986 31 Q CA 2.551 58.353 55.803 -0.001 0.000 0.843 31 Q CB -0.125 28.613 28.738 -0.001 0.000 0.904 31 Q HN 0.477 8.747 8.270 -0.000 0.000 0.420 32 D N -0.280 120.119 120.400 -0.003 0.000 2.104 32 D HA -0.218 4.421 4.640 -0.000 0.000 0.194 32 D C 1.897 178.196 176.300 -0.002 0.000 0.994 32 D CA 1.752 55.750 54.000 -0.003 0.000 0.830 32 D CB 0.008 40.805 40.800 -0.005 0.000 0.959 32 D HN 0.204 8.574 8.370 -0.000 0.000 0.452 33 K N -0.740 119.659 120.400 -0.002 0.000 2.098 33 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 33 K C 1.450 178.051 176.600 0.003 0.000 1.051 33 K CA 0.948 57.235 56.287 0.000 0.000 0.957 33 K CB 0.308 32.808 32.500 -0.000 0.000 0.738 33 K HN 0.021 8.271 8.250 -0.000 0.000 0.447 34 E N -1.385 118.817 120.200 0.003 0.000 2.434 34 E HA 0.116 4.466 4.350 -0.000 0.000 0.207 34 E C 0.817 177.420 176.600 0.005 0.000 0.929 34 E CA 0.764 57.167 56.400 0.005 0.000 1.001 34 E CB 1.382 31.086 29.700 0.007 0.000 1.016 34 E HN 0.487 8.847 8.360 -0.000 0.000 0.502 35 G N 2.018 110.820 108.800 0.003 0.000 2.141 35 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 35 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 35 G C 0.258 175.160 174.900 0.004 0.000 0.982 35 G CA 0.218 45.320 45.100 0.003 0.000 0.662 35 G HN 0.220 8.510 8.290 -0.000 0.000 0.527 36 I N 1.818 122.391 120.570 0.004 0.000 2.325 36 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 36 I C -1.973 174.147 176.117 0.004 0.000 1.019 36 I CA -2.396 58.907 61.300 0.005 0.000 1.302 36 I CB 1.383 39.387 38.000 0.006 0.000 1.401 36 I HN -0.163 8.047 8.210 -0.000 0.000 0.485 37 P HA 0.050 4.470 4.420 -0.000 0.000 0.264 37 P C -2.061 175.241 177.300 0.004 0.000 1.193 37 P CA -0.850 62.252 63.100 0.004 0.000 0.763 37 P CB 0.194 31.896 31.700 0.004 0.000 0.810 38 P HA -0.230 4.190 4.420 -0.000 0.000 0.216 38 P C 1.028 178.331 177.300 0.005 0.000 1.150 38 P CA 1.559 64.661 63.100 0.004 0.000 0.843 38 P CB -0.182 31.520 31.700 0.003 0.000 0.787 39 D N -0.733 119.671 120.400 0.005 0.000 2.310 39 D HA -0.182 4.457 4.640 -0.000 0.000 0.212 39 D C 1.424 177.728 176.300 0.007 0.000 0.965 39 D CA 1.172 55.176 54.000 0.006 0.000 0.879 39 D CB -0.965 39.839 40.800 0.006 0.000 0.921 39 D HN 0.292 8.662 8.370 -0.000 0.000 0.510 40 Q N -0.547 119.257 119.800 0.007 0.000 2.392 40 Q HA 0.117 4.457 4.340 -0.000 0.000 0.203 40 Q C 0.215 176.220 176.000 0.009 0.000 0.917 40 Q CA 0.042 55.849 55.803 0.007 0.000 0.939 40 Q CB 0.433 29.175 28.738 0.007 0.000 1.063 40 Q HN 0.427 8.697 8.270 -0.000 0.000 0.516 41 Q N 1.151 120.955 119.800 0.008 0.000 2.243 41 Q HA 0.357 4.696 4.340 -0.000 0.000 0.252 41 Q C -0.653 175.352 176.000 0.010 0.000 0.909 41 Q CA -0.093 55.715 55.803 0.009 0.000 0.922 41 Q CB 1.210 29.952 28.738 0.006 0.000 1.215 41 Q HN 0.039 8.309 8.270 -0.000 0.000 0.427 42 R N 2.542 123.050 120.500 0.013 0.000 2.393 42 R HA 0.476 4.816 4.340 -0.000 0.000 0.315 42 R C -0.884 175.426 176.300 0.017 0.000 0.952 42 R CA -0.498 55.610 56.100 0.013 0.000 0.842 42 R CB 1.057 31.367 30.300 0.015 0.000 1.163 42 R HN 0.421 8.691 8.270 -0.000 0.000 0.450 43 L N 4.740 125.966 121.223 0.004 0.000 2.307 43 L HA 0.549 4.889 4.340 -0.000 0.000 0.284 43 L C -0.570 176.302 176.870 0.003 0.000 1.023 43 L CA -0.878 53.964 54.840 0.003 0.000 0.810 43 L CB 1.416 43.457 42.059 -0.030 0.000 1.231 43 L HN 0.447 8.677 8.230 -0.000 0.000 0.423 44 I N 3.239 123.847 120.570 0.064 0.000 2.509 44 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 44 I C -0.911 175.334 176.117 0.213 0.000 1.020 44 I CA -0.236 61.123 61.300 0.099 0.000 1.088 44 I CB 1.992 40.059 38.000 0.111 0.000 1.267 44 I HN 0.274 8.484 8.210 -0.000 0.000 0.430 45 F N 5.793 125.722 119.950 -0.035 0.000 2.557 45 F HA 0.677 5.204 4.527 -0.001 0.000 0.316 45 F C 0.578 176.394 175.800 0.028 0.000 1.141 45 F CA -0.942 57.056 58.000 -0.003 0.000 0.922 45 F CB 1.786 40.727 39.000 -0.099 0.000 1.194 45 F HN 0.693 8.993 8.300 -0.000 0.000 0.443 46 A N 4.019 126.521 122.820 -0.530 0.000 2.596 46 A HA 0.144 4.464 4.320 -0.000 0.000 0.300 46 A C 1.656 179.142 177.584 -0.163 0.000 1.495 46 A CA 1.744 53.541 52.037 -0.400 0.000 0.769 46 A CB -2.074 16.584 19.000 -0.569 0.000 1.047 46 A HN 2.693 10.843 8.150 -0.000 0.000 0.436 47 G N -1.986 106.761 108.800 -0.088 0.000 2.199 47 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 47 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 47 G C 0.089 174.975 174.900 -0.023 0.000 0.982 47 G CA 0.898 45.962 45.100 -0.060 0.000 0.632 47 G HN 1.097 9.387 8.290 -0.000 0.000 0.529 48 K N 0.759 121.158 120.400 -0.002 0.000 2.221 48 K HA 0.471 4.790 4.320 -0.000 0.000 0.258 48 K C 0.300 176.906 176.600 0.010 0.000 0.944 48 K CA -0.642 55.658 56.287 0.022 0.000 0.823 48 K CB 1.568 34.106 32.500 0.062 0.000 1.113 48 K HN 0.420 8.670 8.250 -0.000 0.000 0.431 49 Q N 1.932 121.739 119.800 0.011 0.000 2.311 49 Q HA 0.188 4.528 4.340 -0.000 0.000 0.272 49 Q C -0.264 175.714 176.000 -0.038 0.000 1.012 49 Q CA -0.038 55.762 55.803 -0.005 0.000 0.891 49 Q CB 0.567 29.312 28.738 0.013 0.000 1.201 49 Q HN 0.334 8.604 8.270 -0.000 0.000 0.391 50 L N 2.835 123.990 121.223 -0.114 0.000 2.326 50 L HA 0.273 4.612 4.340 -0.000 0.000 0.278 50 L C 0.056 176.929 176.870 0.005 0.000 1.092 50 L CA -0.345 54.365 54.840 -0.217 0.000 0.810 50 L CB 0.804 42.608 42.059 -0.425 0.000 1.153 50 L HN 0.527 8.757 8.230 -0.000 0.000 0.439 51 E N 1.592 121.894 120.200 0.170 0.000 2.259 51 E HA 0.032 4.382 4.350 -0.000 0.000 0.281 51 E C -0.121 176.550 176.600 0.118 0.000 1.027 51 E CA -0.633 55.854 56.400 0.144 0.000 0.838 51 E CB 1.291 31.089 29.700 0.163 0.000 1.066 51 E HN 0.474 8.834 8.360 -0.000 0.000 0.401 52 D N 3.003 123.443 120.400 0.067 0.000 2.157 52 D HA -0.170 4.470 4.640 -0.000 0.000 0.191 52 D C 1.700 178.031 176.300 0.053 0.000 1.004 52 D CA 1.602 55.631 54.000 0.048 0.000 0.854 52 D CB -0.167 40.651 40.800 0.031 0.000 0.936 52 D HN 0.698 9.068 8.370 -0.000 0.000 0.446 53 G N -0.262 108.570 108.800 0.052 0.000 2.985 53 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.209 53 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.209 53 G C 0.502 175.426 174.900 0.040 0.000 1.165 53 G CA -0.263 44.859 45.100 0.037 0.000 0.776 53 G HN 0.123 8.413 8.290 -0.000 0.000 0.541 54 R N 0.752 121.297 120.500 0.075 0.000 2.486 54 R HA 0.435 4.775 4.340 -0.000 0.000 0.286 54 R C 0.292 176.641 176.300 0.083 0.000 0.999 54 R CA -0.377 55.756 56.100 0.055 0.000 0.993 54 R CB 0.907 31.236 30.300 0.049 0.000 1.084 54 R HN 0.176 8.446 8.270 -0.000 0.000 0.487 55 T N -0.670 113.895 114.554 0.019 0.000 2.868 55 T HA 0.072 4.422 4.350 -0.000 0.000 0.292 55 T C 1.425 176.171 174.700 0.078 0.000 1.028 55 T CA -0.797 61.320 62.100 0.028 0.000 1.059 55 T CB 0.591 69.452 68.868 -0.011 0.000 0.991 55 T HN 0.254 8.494 8.240 -0.000 0.000 0.531 56 L N 2.004 123.269 121.223 0.070 0.000 2.129 56 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 56 L C 2.953 179.844 176.870 0.035 0.000 1.087 56 L CA 1.725 56.607 54.840 0.070 0.000 0.757 56 L CB -1.818 40.226 42.059 -0.025 0.000 0.896 56 L HN 0.985 9.215 8.230 -0.000 0.000 0.434 57 S N -0.750 114.942 115.700 -0.012 0.000 2.383 57 S HA -0.201 4.268 4.470 -0.000 0.000 0.229 57 S C 1.618 176.172 174.600 -0.077 0.000 1.030 57 S CA 1.457 59.635 58.200 -0.037 0.000 1.002 57 S CB -0.187 62.989 63.200 -0.040 0.000 0.829 57 S HN 0.458 8.768 8.310 -0.000 0.000 0.467 58 D N -0.504 119.793 120.400 -0.171 0.000 2.350 58 D HA 0.007 4.646 4.640 -0.000 0.000 0.216 58 D C 0.478 176.499 176.300 -0.464 0.000 0.968 58 D CA 0.793 54.585 54.000 -0.346 0.000 0.894 58 D CB -0.073 40.441 40.800 -0.476 0.000 0.909 58 D HN 0.625 8.995 8.370 -0.000 0.000 0.520 59 Y N -0.272 120.030 120.300 0.003 0.000 2.531 59 Y HA 0.173 4.723 4.550 0.001 0.000 0.249 59 Y C 0.684 176.624 175.900 0.068 0.000 1.168 59 Y CA -0.425 57.706 58.100 0.051 0.000 1.226 59 Y CB -0.133 38.338 38.460 0.018 0.000 1.177 59 Y HN -0.129 8.151 8.280 -0.000 0.000 0.527 60 N N 1.467 120.233 118.700 0.109 0.000 2.727 60 N HA -0.237 4.502 4.740 -0.000 0.000 0.249 60 N C -0.665 174.877 175.510 0.053 0.000 1.048 60 N CA -0.163 52.940 53.050 0.087 0.000 0.714 60 N CB -0.816 37.747 38.487 0.127 0.000 0.959 60 N HN 0.348 8.728 8.380 -0.000 0.000 0.544 61 I N 1.331 121.847 120.570 -0.091 0.000 2.496 61 I HA 0.053 4.223 4.170 -0.000 0.000 0.285 61 I C 0.817 176.858 176.117 -0.127 0.000 1.080 61 I CA 0.300 61.424 61.300 -0.293 0.000 1.404 61 I CB 1.077 38.790 38.000 -0.479 0.000 1.403 61 I HN 0.207 8.417 8.210 -0.000 0.000 0.539 62 Q N 4.859 124.612 119.800 -0.079 0.000 2.633 62 Q HA 0.373 4.713 4.340 -0.000 0.000 0.292 62 Q C -0.607 175.363 176.000 -0.050 0.000 1.089 62 Q CA -1.163 54.621 55.803 -0.032 0.000 0.811 62 Q CB 1.446 30.198 28.738 0.023 0.000 1.472 62 Q HN 0.411 8.681 8.270 -0.000 0.000 0.464 63 K N 1.312 121.689 120.400 -0.039 0.000 2.524 63 K HA -0.109 4.211 4.320 -0.000 0.000 0.279 63 K C -0.353 176.225 176.600 -0.036 0.000 0.993 63 K CA 0.577 56.828 56.287 -0.059 0.000 1.030 63 K CB 0.307 32.787 32.500 -0.032 0.000 0.891 63 K HN 0.415 8.665 8.250 -0.000 0.000 0.488 64 E N -0.028 120.105 120.200 -0.112 0.000 3.673 64 E HA -0.178 4.172 4.350 -0.000 0.000 0.309 64 E C -0.649 176.035 176.600 0.141 0.000 0.819 64 E CA 1.078 57.475 56.400 -0.004 0.000 1.111 64 E CB -1.999 27.817 29.700 0.194 0.000 1.561 64 E HN 0.581 8.941 8.360 -0.000 0.000 0.450 65 S N 0.456 116.187 115.700 0.050 0.000 2.579 65 S HA 0.336 4.806 4.470 -0.000 0.000 0.275 65 S C 0.448 175.163 174.600 0.191 0.000 1.345 65 S CA 0.171 58.468 58.200 0.163 0.000 1.031 65 S CB 1.030 64.264 63.200 0.057 0.000 0.892 65 S HN 0.160 8.470 8.310 -0.000 0.000 0.529 66 T N 3.478 118.209 114.554 0.296 0.000 2.770 66 T HA 0.505 4.854 4.350 -0.000 0.000 0.283 66 T C -0.538 174.231 174.700 0.114 0.000 0.988 66 T CA -0.492 61.720 62.100 0.186 0.000 0.957 66 T CB 0.486 69.422 68.868 0.113 0.000 0.930 66 T HN 0.159 8.399 8.240 -0.000 0.000 0.443 67 L N 2.885 124.089 121.223 -0.031 0.000 2.376 67 L HA 0.553 4.893 4.340 -0.000 0.000 0.267 67 L C 0.296 176.933 176.870 -0.389 0.000 1.035 67 L CA -0.702 54.104 54.840 -0.057 0.000 0.800 67 L CB 0.842 42.882 42.059 -0.032 0.000 1.290 67 L HN 0.598 8.828 8.230 -0.000 0.000 0.462 68 H N 1.199 120.320 119.070 0.085 0.000 2.589 68 H HA 0.465 5.021 4.556 0.000 0.000 0.351 68 H C -1.284 174.062 175.328 0.031 0.000 1.074 68 H CA -0.752 55.326 56.048 0.051 0.000 1.203 68 H CB 2.373 32.157 29.762 0.036 0.000 1.558 68 H HN 0.279 8.559 8.280 -0.000 0.000 0.522 69 L N 3.939 125.230 121.223 0.113 0.000 2.287 69 L HA 0.381 4.721 4.340 -0.000 0.000 0.287 69 L C -1.123 175.786 176.870 0.066 0.000 1.022 69 L CA -0.520 54.360 54.840 0.067 0.000 0.814 69 L CB 1.022 43.104 42.059 0.039 0.000 1.217 69 L HN 0.312 8.542 8.230 -0.000 0.000 0.420 70 V N 6.392 126.336 119.914 0.050 0.000 2.448 70 V HA 0.419 4.539 4.120 -0.000 0.000 0.295 70 V C 0.070 176.178 176.094 0.023 0.000 1.025 70 V CA -0.669 61.652 62.300 0.034 0.000 0.859 70 V CB 1.645 33.485 31.823 0.028 0.000 0.988 70 V HN 0.616 8.806 8.190 -0.000 0.000 0.431 71 L N 6.014 127.248 121.223 0.019 0.000 2.305 71 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 71 L C 0.690 177.567 176.870 0.011 0.000 1.085 71 L CA -0.338 54.511 54.840 0.014 0.000 0.813 71 L CB 0.663 42.730 42.059 0.012 0.000 1.157 71 L HN 0.766 8.996 8.230 -0.000 0.000 0.436 72 R N 0.000 120.506 120.500 0.010 0.000 2.786 72 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 72 R CA 0.000 56.105 56.100 0.008 0.000 0.921 72 R CB 0.000 30.305 30.300 0.008 0.000 0.687 72 R HN 0.000 8.270 8.270 -0.000 0.000 0.535