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 1h8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE NAEPVSKLRI RTPSGEFLER RFLASNKLQI VFDFVASKGF PWDEYKLLST DATA SEQUENCE FPRRDVTQLD PNKSLLEVKL FPQETLFLEA KE 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 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 1 N C 0.000 175.499 175.510 -0.018 0.000 1.280 1 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 1 N CB 0.000 38.478 38.487 -0.016 0.000 1.341 2 A N 2.029 124.839 122.820 -0.017 0.000 2.592 2 A HA -0.069 4.241 4.320 -0.017 0.000 0.681 2 A C -1.637 175.935 177.584 -0.020 0.000 0.230 2 A CA 0.088 52.114 52.037 -0.019 0.000 0.108 2 A CB 0.225 19.210 19.000 -0.024 0.000 3.942 2 A HN 0.042 8.183 8.150 -0.014 0.000 0.546 3 E N 0.080 120.268 120.200 -0.019 0.000 2.242 3 E HA 0.135 4.476 4.350 -0.015 0.000 0.275 3 E C -2.062 174.525 176.600 -0.022 0.000 1.002 3 E CA -2.423 53.968 56.400 -0.016 0.000 0.841 3 E CB 0.632 30.326 29.700 -0.009 0.000 1.109 3 E HN 0.196 8.545 8.360 -0.018 0.000 0.394 4 P HA 0.066 4.454 4.420 -0.054 0.000 0.277 4 P C -2.017 175.277 177.300 -0.011 0.000 1.354 4 P CA -0.419 62.661 63.100 -0.034 0.000 0.891 4 P CB -0.137 31.541 31.700 -0.036 0.000 1.058 5 V N 5.023 124.929 119.914 -0.013 0.000 2.498 5 V HA 0.150 4.453 4.120 0.045 -0.156 0.279 5 V C 0.151 176.269 176.094 0.041 0.000 1.048 5 V CA -1.025 61.285 62.300 0.018 0.000 0.967 5 V CB 0.588 32.405 31.823 -0.009 0.000 0.988 5 V HN -0.296 7.876 8.190 -0.031 0.000 0.473 6 S N 7.952 123.734 115.700 0.136 0.000 2.422 6 S HA 0.384 5.065 4.470 0.093 -0.155 0.308 6 S C -1.177 173.562 174.600 0.233 0.000 1.097 6 S CA -1.001 57.312 58.200 0.188 0.000 1.099 6 S CB 0.575 63.909 63.200 0.224 0.000 0.976 6 S HN 0.327 8.658 8.310 0.198 0.098 0.471 7 K N 8.458 128.911 120.400 0.089 0.000 2.281 7 K HA 0.651 5.185 4.320 -0.092 -0.269 0.272 7 K C -1.580 175.057 176.600 0.062 0.000 1.048 7 K CA -1.214 55.074 56.287 0.001 0.000 0.898 7 K CB 1.553 34.022 32.500 -0.051 0.000 1.128 7 K HN 0.820 8.959 8.250 0.051 0.142 0.460 8 L N 5.009 126.304 121.223 0.118 0.000 2.333 8 L HA 0.942 5.511 4.340 0.101 -0.168 0.269 8 L C -0.780 176.193 176.870 0.171 0.000 1.010 8 L CA -2.187 52.759 54.840 0.178 0.000 0.818 8 L CB 3.308 45.574 42.059 0.346 0.000 1.306 8 L HN 0.482 8.734 8.230 0.038 0.000 0.430 9 R N 0.298 120.909 120.500 0.184 0.000 2.275 9 R HA 0.291 4.952 4.340 0.336 -0.120 0.326 9 R C -1.046 175.457 176.300 0.338 0.000 0.973 9 R CA -1.150 55.146 56.100 0.327 0.000 0.854 9 R CB 0.625 31.086 30.300 0.269 0.000 1.156 9 R HN 0.451 8.805 8.270 0.140 0.000 0.487 10 I N 6.277 127.032 120.570 0.309 0.000 2.307 10 I HA 0.412 4.754 4.170 -0.082 -0.222 0.289 10 I C -0.209 175.833 176.117 -0.125 0.000 1.021 10 I CA -0.785 60.548 61.300 0.055 0.000 1.224 10 I CB 0.597 38.677 38.000 0.133 0.000 1.376 10 I HN 0.464 8.801 8.210 0.409 0.118 0.470 11 R N 8.851 129.104 120.500 -0.412 0.000 2.594 11 R HA 0.799 4.986 4.340 -0.687 -0.260 0.272 11 R C 0.320 176.520 176.300 -0.167 0.000 1.074 11 R CA 0.074 55.907 56.100 -0.444 0.000 1.105 11 R CB 1.636 31.749 30.300 -0.313 0.000 1.008 11 R HN 0.895 8.824 8.270 -0.568 0.000 0.472 12 T N 1.222 115.696 114.554 -0.134 0.000 2.889 12 T HA 0.539 4.661 4.350 -0.380 0.000 0.278 12 T C -0.080 174.564 174.700 -0.094 0.000 0.995 12 T CA -2.966 59.033 62.100 -0.167 0.000 0.966 12 T CB 0.507 69.437 68.868 0.103 0.000 1.237 12 T HN 0.163 8.321 8.240 -0.136 0.000 0.591 13 P HA 0.268 4.617 4.420 -0.117 0.000 0.245 13 P C -0.456 176.833 177.300 -0.019 0.000 1.212 13 P CA 1.044 64.090 63.100 -0.090 0.000 0.774 13 P CB -0.036 31.594 31.700 -0.117 0.000 0.999 14 S N -2.520 113.200 115.700 0.034 0.000 2.559 14 S HA 0.098 4.586 4.470 0.030 0.000 0.226 14 S C 0.123 174.748 174.600 0.041 0.000 1.000 14 S CA 0.480 58.709 58.200 0.050 0.000 0.948 14 S CB 1.012 64.267 63.200 0.091 0.000 0.870 14 S HN 0.277 8.543 8.310 0.059 0.079 0.497 15 G N 1.041 109.853 108.800 0.019 0.000 2.130 15 G HA2 -0.337 3.640 3.960 0.028 0.000 0.216 15 G HA3 -0.337 3.605 3.960 -0.029 0.000 0.216 15 G C -1.137 173.775 174.900 0.021 0.000 0.999 15 G CA 0.096 45.200 45.100 0.006 0.000 0.686 15 G HN -0.623 7.506 8.290 0.004 0.164 0.515 16 E N -0.853 119.373 120.200 0.043 0.000 2.280 16 E HA 0.173 4.616 4.350 0.155 0.000 0.261 16 E C -1.923 174.703 176.600 0.043 0.000 1.088 16 E CA -1.361 55.112 56.400 0.122 0.000 0.915 16 E CB 2.103 31.932 29.700 0.215 0.000 1.141 16 E HN -0.777 7.617 8.360 0.055 0.000 0.433 17 F N 0.437 120.481 119.950 0.157 0.000 2.507 17 F HA 0.277 5.013 4.527 0.121 -0.136 0.328 17 F C -0.682 175.234 175.800 0.193 0.000 1.136 17 F CA -0.661 57.423 58.000 0.140 0.000 0.930 17 F CB 2.423 41.481 39.000 0.096 0.000 1.166 17 F HN 0.240 8.747 8.300 0.346 0.000 0.436 18 L N 5.095 126.588 121.223 0.451 0.000 2.288 18 L HA 0.280 4.903 4.340 0.472 0.000 0.283 18 L C -0.807 176.381 176.870 0.531 0.000 1.072 18 L CA -1.541 53.606 54.840 0.512 0.000 0.862 18 L CB -1.396 40.946 42.059 0.472 0.000 1.245 18 L HN 1.023 9.390 8.230 0.366 0.083 0.432 19 E N 4.042 124.444 120.200 0.337 0.000 2.316 19 E HA 0.288 4.904 4.350 0.128 -0.189 0.275 19 E C -0.504 176.024 176.600 -0.121 0.000 1.029 19 E CA -0.411 56.057 56.400 0.113 0.000 0.871 19 E CB 0.588 30.299 29.700 0.018 0.000 1.022 19 E HN -0.094 8.452 8.360 0.310 0.000 0.418 20 R N 4.581 124.881 120.500 -0.334 0.000 2.538 20 R HA 0.261 3.949 4.340 -1.087 0.000 0.292 20 R C -2.263 173.464 176.300 -0.955 0.000 1.008 20 R CA -1.772 53.721 56.100 -1.013 0.000 0.896 20 R CB 3.413 32.752 30.300 -1.602 0.000 1.187 20 R HN 0.495 8.670 8.270 -0.159 0.000 0.440 21 R N 5.750 125.746 120.500 -0.839 0.000 2.221 21 R HA 0.031 4.139 4.340 -0.388 0.000 0.327 21 R C -1.484 174.426 176.300 -0.650 0.000 1.033 21 R CA 0.148 55.923 56.100 -0.541 0.000 0.887 21 R CB 0.459 30.568 30.300 -0.317 0.000 1.057 21 R HN 0.363 8.151 8.270 -0.804 0.000 0.455 22 F N 5.969 125.850 119.950 -0.115 0.000 2.458 22 F HA 0.109 4.573 4.527 -0.104 0.000 0.336 22 F C -0.744 175.017 175.800 -0.066 0.000 1.114 22 F CA -1.833 56.113 58.000 -0.090 0.000 0.987 22 F CB 2.658 41.620 39.000 -0.064 0.000 1.130 22 F HN 0.561 8.687 8.300 -0.108 0.109 0.458 23 L N 4.843 126.155 121.223 0.148 0.000 2.313 23 L HA 0.265 4.630 4.340 0.041 0.000 0.282 23 L C 0.388 177.299 176.870 0.068 0.000 1.092 23 L CA -1.491 53.390 54.840 0.068 0.000 0.831 23 L CB 0.680 42.760 42.059 0.034 0.000 1.159 23 L HN 1.030 9.810 8.230 0.173 -0.446 0.442 24 A N 8.107 130.952 122.820 0.043 0.000 2.054 24 A HA -0.464 3.872 4.320 0.022 -0.002 0.223 24 A C 0.969 178.557 177.584 0.007 0.000 1.169 24 A CA 3.031 55.081 52.037 0.021 0.000 0.655 24 A CB -0.364 18.641 19.000 0.008 0.000 0.812 24 A HN 0.743 8.913 8.150 0.034 0.000 0.462 25 S N -5.721 109.985 115.700 0.010 0.000 2.605 25 S HA -0.129 4.338 4.470 -0.006 0.000 0.217 25 S C 0.576 175.176 174.600 0.001 0.000 0.958 25 S CA 0.021 58.221 58.200 0.001 0.000 0.919 25 S CB 0.025 63.226 63.200 0.001 0.000 0.780 25 S HN -0.017 8.252 8.310 0.016 0.051 0.507 26 N N 3.014 121.724 118.700 0.017 0.000 2.267 26 N HA -0.077 4.679 4.740 0.026 0.000 0.266 26 N C -1.343 174.148 175.510 -0.031 0.000 1.295 26 N CA 1.568 54.633 53.050 0.025 0.000 0.914 26 N CB 0.842 39.397 38.487 0.113 0.000 1.083 26 N HN 0.414 8.595 8.380 0.031 0.217 0.507 27 K N -4.095 116.272 120.400 -0.054 0.000 2.464 27 K HA 0.267 4.607 4.320 -0.130 -0.099 0.253 27 K C -0.130 176.317 176.600 -0.255 0.000 0.933 27 K CA -1.010 55.200 56.287 -0.129 0.000 0.801 27 K CB 1.782 34.225 32.500 -0.096 0.000 1.271 27 K HN -0.060 8.184 8.250 -0.010 0.000 0.430 28 L N 3.818 124.812 121.223 -0.382 0.000 2.043 28 L HA -0.406 3.530 4.340 -0.673 0.000 0.212 28 L C 1.125 177.301 176.870 -1.157 0.000 1.075 28 L CA 3.602 57.977 54.840 -0.774 0.000 0.752 28 L CB -0.058 41.564 42.059 -0.728 0.000 0.891 28 L HN 0.519 8.577 8.230 -0.288 0.000 0.432 29 Q N -0.888 118.496 119.800 -0.693 0.000 2.197 29 Q HA -0.380 3.714 4.340 -0.409 0.000 0.207 29 Q C 2.666 178.558 176.000 -0.179 0.000 0.984 29 Q CA 3.266 58.837 55.803 -0.387 0.000 0.869 29 Q CB -0.474 28.189 28.738 -0.125 0.000 0.906 29 Q HN -0.164 7.784 8.270 -0.459 0.047 0.426 30 I N -0.776 119.721 120.570 -0.121 0.000 2.252 30 I HA -0.369 3.865 4.170 0.106 0.000 0.245 30 I C 1.378 177.647 176.117 0.252 0.000 1.102 30 I CA 3.263 64.612 61.300 0.081 0.000 1.385 30 I CB 0.019 38.081 38.000 0.103 0.000 1.064 30 I HN 0.017 7.973 8.210 -0.181 0.145 0.414 31 V N 0.742 120.765 119.914 0.182 0.000 2.255 31 V HA -0.529 4.294 4.120 1.171 0.000 0.247 31 V C 2.206 178.650 176.094 0.583 0.000 1.051 31 V CA 3.872 66.519 62.300 0.578 0.000 1.018 31 V CB -1.317 30.613 31.823 0.180 0.000 0.641 31 V HN -0.283 7.763 8.190 -0.098 0.085 0.445 32 F N -1.869 118.192 119.950 0.185 0.000 2.126 32 F HA -0.353 4.210 4.527 0.059 0.000 0.299 32 F C 2.816 178.666 175.800 0.084 0.000 1.096 32 F CA 0.985 59.041 58.000 0.093 0.000 1.255 32 F CB -1.916 37.125 39.000 0.068 0.000 0.997 32 F HN 0.510 8.684 8.300 -0.210 0.000 0.479 33 D N -0.205 120.379 120.400 0.306 0.000 2.123 33 D HA -0.267 4.476 4.640 0.172 0.000 0.200 33 D C 2.612 179.040 176.300 0.214 0.000 0.976 33 D CA 3.743 57.868 54.000 0.208 0.000 0.831 33 D CB 0.517 41.416 40.800 0.166 0.000 0.974 33 D HN -0.149 8.195 8.370 0.276 0.192 0.469 34 F N 1.123 121.195 119.950 0.203 0.000 2.102 34 F HA -0.356 4.247 4.527 0.126 0.000 0.298 34 F C 1.589 177.526 175.800 0.230 0.000 1.105 34 F CA 2.800 60.907 58.000 0.179 0.000 1.239 34 F CB -0.137 38.968 39.000 0.175 0.000 0.991 34 F HN 0.210 8.673 8.300 0.462 0.114 0.474 35 V N -2.156 117.111 119.914 -1.079 0.000 2.270 35 V HA -0.414 3.145 4.120 -0.936 0.000 0.245 35 V C 2.522 178.697 176.094 0.135 0.000 1.043 35 V CA 2.191 64.060 62.300 -0.717 0.000 1.014 35 V CB -1.932 29.591 31.823 -0.500 0.000 0.645 35 V HN -0.092 7.635 8.190 -0.771 0.000 0.447 36 A N -0.202 122.727 122.820 0.181 0.000 2.178 36 A HA -0.226 4.395 4.320 0.476 -0.016 0.218 36 A C 1.496 179.139 177.584 0.098 0.000 1.157 36 A CA 2.657 54.846 52.037 0.253 0.000 0.689 36 A CB -1.057 18.040 19.000 0.162 0.000 0.787 36 A HN -0.080 8.129 8.150 0.098 0.000 0.465 37 S N -5.387 110.350 115.700 0.063 0.000 2.528 37 S HA -0.151 4.337 4.470 0.031 0.000 0.219 37 S C 0.779 175.375 174.600 -0.006 0.000 0.985 37 S CA 0.661 58.888 58.200 0.046 0.000 0.914 37 S CB 0.134 63.399 63.200 0.107 0.000 0.776 37 S HN -0.245 7.977 8.310 0.053 0.120 0.526 38 K N 0.967 121.326 120.400 -0.068 0.000 2.035 38 K HA -0.030 4.264 4.320 -0.043 0.000 0.213 38 K C 0.903 177.279 176.600 -0.374 0.000 1.027 38 K CA 1.234 57.429 56.287 -0.153 0.000 0.950 38 K CB 0.731 33.168 32.500 -0.105 0.000 0.790 38 K HN -0.093 7.921 8.250 -0.047 0.207 0.448 39 G N -3.731 104.508 108.800 -0.934 0.000 2.815 39 G HA2 0.279 3.673 3.960 -0.944 0.000 0.215 39 G HA3 0.279 3.981 3.960 -0.430 0.000 0.215 39 G C -0.405 174.023 174.900 -0.786 0.000 1.054 39 G CA -0.076 44.508 45.100 -0.860 0.000 0.832 39 G HN -0.219 7.143 8.290 -1.547 0.000 0.557 40 F N 0.033 120.048 119.950 0.109 0.000 2.355 40 F HA 0.327 5.003 4.527 0.248 0.000 0.340 40 F C -2.522 173.321 175.800 0.071 0.000 1.067 40 F CA -2.841 55.281 58.000 0.204 0.000 1.116 40 F CB -1.344 37.905 39.000 0.415 0.000 1.582 40 F HN -0.945 6.340 8.300 -1.692 0.000 0.512 41 P HA 0.100 4.844 4.420 0.540 0.000 0.336 41 P C -1.708 175.421 177.300 -0.285 0.000 1.288 41 P CA -1.030 62.078 63.100 0.013 0.000 0.766 41 P CB 1.263 32.835 31.700 -0.214 0.000 1.461 42 W N -3.259 117.442 121.300 -0.998 0.000 2.993 42 W HA -0.039 4.466 4.660 -0.259 0.000 0.290 42 W C -1.933 174.386 176.519 -0.333 0.000 1.203 42 W CA -0.253 56.777 57.345 -0.525 0.000 1.582 42 W CB 0.699 29.846 29.460 -0.521 0.000 1.033 42 W HN -0.226 6.959 8.180 -1.658 0.000 0.594 43 D N -2.583 117.017 120.400 -1.332 0.000 1.707 43 D HA -0.069 4.110 4.640 -0.768 0.000 0.835 43 D C -1.801 173.982 176.300 -0.861 0.000 0.337 43 D CA 0.883 54.127 54.000 -1.260 0.000 1.351 43 D CB 0.381 39.863 40.800 -2.197 0.000 0.996 43 D HN -0.441 7.195 8.370 -1.153 0.042 0.370 44 E N -1.670 117.977 120.200 -0.921 0.000 2.640 44 E HA 0.142 4.330 4.350 -0.269 0.000 0.360 44 E C -1.908 174.604 176.600 -0.147 0.000 1.014 44 E CA -0.515 55.660 56.400 -0.375 0.000 0.757 44 E CB 0.817 30.371 29.700 -0.244 0.000 1.565 44 E HN -0.400 7.070 8.360 -1.484 0.000 0.381 45 Y N 2.659 122.909 120.300 -0.084 0.000 2.354 45 Y HA 0.294 4.955 4.550 0.069 -0.070 0.322 45 Y C 0.183 175.965 175.900 -0.197 0.000 1.253 45 Y CA -1.024 57.050 58.100 -0.043 0.000 1.272 45 Y CB 1.623 40.056 38.460 -0.045 0.000 1.255 45 Y HN -0.056 8.187 8.280 -0.062 0.000 0.500 46 K N 0.853 121.250 120.400 -0.005 0.000 2.378 46 K HA 0.396 4.420 4.320 -0.493 0.000 0.252 46 K C -1.795 174.669 176.600 -0.227 0.000 0.931 46 K CA -1.124 55.017 56.287 -0.243 0.000 0.794 46 K CB 3.380 35.788 32.500 -0.153 0.000 1.181 46 K HN 0.817 9.013 8.250 0.087 0.106 0.425 47 L N 2.095 123.156 121.223 -0.271 0.000 2.379 47 L HA 0.782 5.265 4.340 -0.142 -0.228 0.269 47 L C -0.765 176.076 176.870 -0.047 0.000 1.084 47 L CA -1.333 53.430 54.840 -0.129 0.000 0.802 47 L CB 1.754 43.784 42.059 -0.048 0.000 1.175 47 L HN 0.325 8.286 8.230 -0.447 0.000 0.448 48 L N 1.796 123.032 121.223 0.022 0.000 2.305 48 L HA 0.564 5.095 4.340 0.039 -0.167 0.284 48 L C -1.063 175.867 176.870 0.100 0.000 1.013 48 L CA -1.938 52.945 54.840 0.072 0.000 0.819 48 L CB 1.871 43.999 42.059 0.116 0.000 1.227 48 L HN 0.863 9.065 8.230 0.041 0.053 0.417 49 S N 7.654 123.402 115.700 0.080 0.000 2.481 49 S HA 0.197 4.704 4.470 0.063 0.000 0.276 49 S C 1.011 175.686 174.600 0.125 0.000 1.247 49 S CA -0.189 58.060 58.200 0.082 0.000 1.053 49 S CB 0.653 63.892 63.200 0.065 0.000 0.925 49 S HN 0.917 9.343 8.310 0.065 -0.077 0.491 50 T N 6.177 120.819 114.554 0.145 0.000 2.809 50 T HA -0.188 4.289 4.350 0.212 0.000 0.260 50 T C 0.784 175.607 174.700 0.205 0.000 1.039 50 T CA 2.145 64.363 62.100 0.198 0.000 1.141 50 T CB -0.074 68.901 68.868 0.180 0.000 0.869 50 T HN 0.332 8.628 8.240 0.093 0.000 0.437 51 F N 1.232 121.177 119.950 -0.009 0.000 2.024 51 F HA -0.281 4.232 4.527 -0.024 0.000 0.296 51 F C -0.930 174.839 175.800 -0.052 0.000 1.137 51 F CA 3.187 61.162 58.000 -0.041 0.000 1.200 51 F CB -2.481 36.462 39.000 -0.094 0.000 0.954 51 F HN -0.298 8.296 8.300 0.490 0.000 0.497 52 P HA -0.018 4.407 4.420 0.008 0.000 0.236 52 P C -0.968 176.354 177.300 0.037 0.000 1.177 52 P CA -0.018 63.107 63.100 0.042 0.000 0.773 52 P CB 0.012 31.728 31.700 0.027 0.000 0.878 53 R N -4.670 115.870 120.500 0.066 0.000 3.267 53 R HA -0.381 4.125 4.340 0.092 -0.111 0.254 53 R C -1.530 174.796 176.300 0.044 0.000 0.993 53 R CA 0.885 57.022 56.100 0.061 0.000 0.670 53 R CB -1.636 28.684 30.300 0.034 0.000 1.125 53 R HN -0.033 8.189 8.270 0.102 0.109 0.434 54 R N -3.068 117.461 120.500 0.049 0.000 2.855 54 R HA 0.301 4.656 4.340 0.025 0.000 0.266 54 R C -2.384 173.938 176.300 0.036 0.000 1.034 54 R CA -2.428 53.692 56.100 0.033 0.000 0.944 54 R CB 3.290 33.606 30.300 0.027 0.000 1.219 54 R HN -0.206 8.101 8.270 0.063 0.000 0.474 55 D N 1.481 121.896 120.400 0.025 0.000 2.402 55 D HA -0.241 4.404 4.640 0.008 0.000 0.268 55 D C -0.372 175.949 176.300 0.035 0.000 1.294 55 D CA 1.886 55.897 54.000 0.018 0.000 0.945 55 D CB 0.012 40.819 40.800 0.011 0.000 1.112 55 D HN 0.265 8.648 8.370 0.021 0.000 0.517 56 V N 6.237 126.172 119.914 0.034 0.000 5.441 56 V HA -0.372 3.793 4.120 0.074 0.000 0.337 56 V C -0.515 175.636 176.094 0.094 0.000 0.698 56 V CA 1.172 63.519 62.300 0.078 0.000 1.257 56 V CB 0.113 31.997 31.823 0.102 0.000 1.476 56 V HN 0.591 8.724 8.190 0.020 0.069 0.453 57 T N 7.666 122.257 114.554 0.061 0.000 2.487 57 T HA -0.539 3.826 4.350 0.024 0.000 0.490 57 T C 0.010 174.734 174.700 0.038 0.000 0.794 57 T CA 2.303 64.423 62.100 0.033 0.000 3.697 57 T CB -0.756 68.113 68.868 0.002 0.000 0.878 57 T HN 0.710 8.984 8.240 0.057 0.000 0.259 58 Q N 0.844 120.668 119.800 0.039 0.000 2.301 58 Q HA -0.455 3.903 4.340 0.030 0.000 0.163 58 Q C -0.592 175.444 176.000 0.061 0.000 0.576 58 Q CA 1.707 57.532 55.803 0.038 0.000 1.368 58 Q CB 0.039 28.792 28.738 0.024 0.000 1.325 58 Q HN 0.554 8.846 8.270 0.036 0.000 0.946 59 L N -2.635 118.648 121.223 0.099 0.000 5.621 59 L HA -0.390 4.094 4.340 0.215 -0.015 0.281 59 L C -2.525 174.442 176.870 0.161 0.000 1.106 59 L CA 1.688 56.617 54.840 0.149 0.000 1.259 59 L CB -0.157 41.953 42.059 0.086 0.000 2.049 59 L HN 0.592 8.651 8.230 0.104 0.233 0.852 60 D N -6.615 113.891 120.400 0.177 0.000 4.260 60 D HA -0.079 4.630 4.640 0.115 0.000 0.245 60 D C -1.088 175.289 176.300 0.128 0.000 1.060 60 D CA 0.169 54.244 54.000 0.126 0.000 1.146 60 D CB -1.129 39.706 40.800 0.058 0.000 0.837 60 D HN 0.127 8.604 8.370 0.179 0.000 0.390 61 P HA -0.135 4.085 4.420 -0.333 0.000 0.229 61 P C -0.594 176.663 177.300 -0.072 0.000 1.160 61 P CA 1.584 64.733 63.100 0.082 0.000 0.777 61 P CB 0.335 32.272 31.700 0.395 0.000 0.814 62 N N -5.916 112.779 118.700 -0.008 0.000 2.280 62 N HA -0.105 4.612 4.740 -0.038 0.000 0.192 62 N C -0.249 175.237 175.510 -0.040 0.000 1.109 62 N CA -0.445 52.590 53.050 -0.024 0.000 0.855 62 N CB -0.680 37.809 38.487 0.004 0.000 0.974 62 N HN 0.039 8.382 8.380 0.037 0.059 0.482 63 K N 1.199 121.568 120.400 -0.051 0.000 2.098 63 K HA 0.093 4.394 4.320 -0.032 0.000 0.257 63 K C -0.585 175.966 176.600 -0.082 0.000 0.999 63 K CA -0.290 55.967 56.287 -0.049 0.000 0.924 63 K CB 1.898 34.379 32.500 -0.031 0.000 1.028 63 K HN -0.351 7.674 8.250 -0.051 0.195 0.466 64 S N -1.065 114.597 115.700 -0.063 0.000 2.681 64 S HA 0.297 4.815 4.470 -0.084 -0.099 0.270 64 S C 1.307 175.855 174.600 -0.086 0.000 1.209 64 S CA -0.999 57.159 58.200 -0.070 0.000 0.988 64 S CB 2.272 65.447 63.200 -0.041 0.000 1.006 64 S HN 0.070 8.354 8.310 -0.043 0.000 0.558 65 L N -0.758 120.410 121.223 -0.091 0.000 2.044 65 L HA -0.244 4.003 4.340 -0.154 0.000 0.205 65 L C 2.049 178.885 176.870 -0.056 0.000 1.075 65 L CA 2.796 57.570 54.840 -0.110 0.000 0.747 65 L CB -0.101 41.887 42.059 -0.118 0.000 0.903 65 L HN 0.275 8.369 8.230 -0.075 0.091 0.435 66 L N -2.550 118.655 121.223 -0.030 0.000 2.021 66 L HA -0.416 3.926 4.340 0.002 0.000 0.215 66 L C 3.002 179.869 176.870 -0.005 0.000 1.074 66 L CA 3.042 57.877 54.840 -0.008 0.000 0.760 66 L CB -1.742 40.314 42.059 -0.004 0.000 0.889 66 L HN 0.020 8.232 8.230 -0.029 0.000 0.433 67 E N -1.812 118.379 120.200 -0.015 0.000 2.118 67 E HA -0.320 4.030 4.350 -0.000 0.000 0.195 67 E C 1.992 178.588 176.600 -0.008 0.000 0.992 67 E CA 2.804 59.199 56.400 -0.009 0.000 0.804 67 E CB -0.667 29.025 29.700 -0.014 0.000 0.741 67 E HN -0.221 8.125 8.360 -0.023 0.000 0.458 68 V N -6.255 113.645 119.914 -0.023 0.000 3.621 68 V HA 0.398 4.653 4.120 -0.005 -0.138 0.285 68 V C -0.992 175.094 176.094 -0.012 0.000 1.346 68 V CA -2.485 59.803 62.300 -0.021 0.000 1.104 68 V CB 0.024 31.822 31.823 -0.041 0.000 0.913 68 V HN -0.468 7.577 8.190 -0.040 0.121 0.432 69 K N -1.089 119.313 120.400 0.003 0.000 4.971 69 K HA -0.362 3.997 4.320 0.043 -0.013 0.296 69 K C -0.844 175.795 176.600 0.065 0.000 0.724 69 K CA 1.029 57.346 56.287 0.051 0.000 0.844 69 K CB -3.039 29.522 32.500 0.101 0.000 1.993 69 K HN 0.421 8.394 8.250 -0.003 0.275 0.384 70 L N -1.831 119.401 121.223 0.016 0.000 2.747 70 L HA -0.036 4.429 4.340 -0.006 -0.129 0.248 70 L C -0.577 176.380 176.870 0.146 0.000 1.191 70 L CA -0.553 54.296 54.840 0.014 0.000 1.003 70 L CB -1.260 40.745 42.059 -0.091 0.000 1.235 70 L HN 0.165 8.377 8.230 -0.029 0.000 0.426 71 F N -1.837 118.070 119.950 -0.071 0.000 1.382 71 F HA -0.307 4.191 4.527 -0.048 0.000 0.073 71 F C -0.764 174.997 175.800 -0.065 0.000 0.132 71 F CA 1.045 58.998 58.000 -0.079 0.000 0.294 71 F CB -0.958 37.948 39.000 -0.157 0.000 0.805 71 F HN -0.908 7.466 8.300 0.333 0.126 0.662 72 P HA 0.045 4.704 4.420 -0.062 -0.276 0.221 72 P C -0.868 176.408 177.300 -0.040 0.000 1.155 72 P CA 1.544 64.582 63.100 -0.104 0.000 0.812 72 P CB 0.779 32.356 31.700 -0.204 0.000 0.801 73 Q N -3.244 116.534 119.800 -0.037 0.000 2.295 73 Q HA 0.624 5.235 4.340 -0.032 -0.290 0.259 73 Q C -1.426 174.448 176.000 -0.210 0.000 0.966 73 Q CA -1.010 54.754 55.803 -0.065 0.000 0.763 73 Q CB 3.485 32.196 28.738 -0.045 0.000 1.283 73 Q HN -0.385 7.879 8.270 -0.011 0.000 0.445 74 E N 3.432 123.534 120.200 -0.164 0.000 2.340 74 E HA 0.306 4.210 4.350 -0.743 0.000 0.273 74 E C -1.667 174.886 176.600 -0.079 0.000 0.891 74 E CA -1.661 54.550 56.400 -0.315 0.000 0.757 74 E CB 4.375 33.941 29.700 -0.224 0.000 1.231 74 E HN 0.557 8.894 8.360 -0.038 0.000 0.439 75 T N 4.132 118.668 114.554 -0.029 0.000 2.794 75 T HA 0.496 5.058 4.350 0.053 -0.180 0.280 75 T C -1.403 173.239 174.700 -0.096 0.000 0.987 75 T CA -0.513 61.589 62.100 0.004 0.000 0.993 75 T CB 0.725 69.614 68.868 0.036 0.000 0.939 75 T HN 0.516 8.740 8.240 -0.025 0.000 0.449 76 L N 4.325 125.460 121.223 -0.147 0.000 2.301 76 L HA 0.742 5.178 4.340 -0.112 -0.163 0.264 76 L C -2.172 174.466 176.870 -0.387 0.000 1.016 76 L CA -1.523 53.221 54.840 -0.160 0.000 0.821 76 L CB 4.686 46.753 42.059 0.014 0.000 1.346 76 L HN 0.381 8.449 8.230 -0.076 0.117 0.429 77 F N -1.870 118.046 119.950 -0.056 0.000 2.532 77 F HA 0.475 5.032 4.527 -0.171 -0.133 0.321 77 F C -0.577 175.084 175.800 -0.232 0.000 1.089 77 F CA -1.557 56.356 58.000 -0.145 0.000 0.926 77 F CB 3.495 42.422 39.000 -0.122 0.000 1.168 77 F HN 0.346 8.633 8.300 0.049 0.042 0.459 78 L N 3.730 124.882 121.223 -0.118 0.000 2.290 78 L HA -0.028 4.068 4.340 -0.407 0.000 0.284 78 L C -1.460 175.163 176.870 -0.412 0.000 1.078 78 L CA 0.469 55.052 54.840 -0.429 0.000 0.815 78 L CB 1.006 42.580 42.059 -0.808 0.000 1.162 78 L HN 0.692 8.800 8.230 -0.045 0.095 0.435 79 E N 3.187 123.143 120.200 -0.407 0.000 2.408 79 E HA 0.278 4.438 4.350 -0.317 0.000 0.275 79 E C -1.999 174.502 176.600 -0.166 0.000 0.935 79 E CA -1.887 54.342 56.400 -0.286 0.000 0.775 79 E CB 4.857 34.472 29.700 -0.142 0.000 1.277 79 E HN 0.177 8.309 8.360 -0.379 0.000 0.455 80 A N 1.372 124.194 122.820 0.003 0.000 2.305 80 A HA 0.219 4.970 4.320 0.719 0.000 0.322 80 A C -0.160 177.536 177.584 0.186 0.000 1.187 80 A CA -1.121 51.111 52.037 0.326 0.000 0.825 80 A CB 0.898 20.054 19.000 0.260 0.000 1.164 80 A HN 0.346 8.457 8.150 -0.065 0.000 0.498 81 K N 1.909 122.459 120.400 0.250 0.000 2.505 81 K HA -0.305 4.064 4.320 0.082 0.000 0.272 81 K C -0.400 176.254 176.600 0.089 0.000 0.963 81 K CA 0.160 56.530 56.287 0.139 0.000 0.932 81 K CB 0.376 32.973 32.500 0.163 0.000 0.924 81 K HN 0.238 8.719 8.250 0.385 0.000 0.520 82 E N 0.000 120.230 120.200 0.050 0.000 2.725 82 E HA 0.000 4.361 4.350 0.019 0.000 0.291 82 E CA 0.000 56.413 56.400 0.021 0.000 0.976 82 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 82 E HN 0.000 8.387 8.360 0.044 0.000 0.440