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 2kqs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSDQEAKPST EDLGDKKEGE YIKLKVIGQD SSEIHFKVKM TTHLKKLKES DATA SEQUENCE YCQRQGVPMN SLRFLFEGQR IADNHTPKEL GMEEEDVIEV YQEQTGG 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 S N 2.540 118.241 115.700 0.002 0.000 2.942 2 S HA 0.183 4.654 4.470 0.001 0.000 0.220 2 S C 0.303 174.904 174.600 0.001 0.000 0.945 2 S CA 0.760 58.961 58.200 0.001 0.000 0.851 2 S CB 1.063 64.264 63.200 0.001 0.000 0.820 2 S HN 0.336 8.647 8.310 0.002 0.000 0.624 3 D N -0.847 119.554 120.400 0.002 0.000 2.716 3 D HA 0.092 4.733 4.640 0.002 0.000 0.273 3 D C 0.339 176.640 176.300 0.002 0.000 1.024 3 D CA 1.127 55.128 54.000 0.002 0.000 0.944 3 D CB 1.217 42.019 40.800 0.002 0.000 1.186 3 D HN 0.049 8.420 8.370 0.002 0.000 0.485 4 Q N -0.860 118.941 119.800 0.003 0.000 1.981 4 Q HA 0.163 4.504 4.340 0.003 0.000 0.157 4 Q C 0.051 176.053 176.000 0.003 0.000 0.503 4 Q CA 0.251 56.056 55.803 0.003 0.000 0.695 4 Q CB 1.362 30.102 28.738 0.003 0.000 1.038 4 Q HN -0.387 7.884 8.270 0.002 0.000 0.388 5 E N -1.496 118.706 120.200 0.003 0.000 2.939 5 E HA 0.203 4.556 4.350 0.004 0.000 0.215 5 E C -1.639 174.963 176.600 0.002 0.000 1.025 5 E CA -0.807 55.595 56.400 0.003 0.000 1.259 5 E CB -0.000 29.702 29.700 0.004 0.000 1.228 5 E HN 0.195 8.557 8.360 0.003 0.000 0.443 6 A N -0.817 122.004 122.820 0.002 0.000 2.454 6 A HA 0.201 4.522 4.320 0.001 0.000 0.302 6 A C -1.567 176.018 177.584 0.001 0.000 1.079 6 A CA -1.035 51.002 52.037 0.002 0.000 0.731 6 A CB 2.512 21.514 19.000 0.002 0.000 1.299 6 A HN -0.497 7.590 8.150 0.002 0.065 0.413 7 K N 0.099 120.499 120.400 0.000 0.000 2.227 7 K HA 0.296 4.616 4.320 -0.000 0.000 0.280 7 K C -1.310 175.289 176.600 -0.002 0.000 1.041 7 K CA -4.020 52.266 56.287 -0.001 0.000 0.905 7 K CB 0.048 32.547 32.500 -0.001 0.000 1.068 7 K HN 0.159 8.409 8.250 0.001 0.000 0.470 8 P HA 0.358 4.777 4.420 -0.003 0.000 0.209 8 P C -1.690 175.606 177.300 -0.005 0.000 1.843 8 P CA 0.007 63.105 63.100 -0.003 0.000 0.985 8 P CB -0.989 30.710 31.700 -0.002 0.000 1.904 9 S N 0.315 116.011 115.700 -0.007 0.000 2.559 9 S HA 0.161 4.625 4.470 -0.010 0.000 0.226 9 S C 0.662 175.252 174.600 -0.016 0.000 1.030 9 S CA 0.324 58.518 58.200 -0.011 0.000 0.956 9 S CB 1.106 64.299 63.200 -0.012 0.000 0.900 9 S HN -0.304 7.941 8.310 -0.007 0.061 0.510 10 T N 4.113 118.659 114.554 -0.014 0.000 2.962 10 T HA -0.186 4.148 4.350 -0.027 0.000 0.270 10 T C 0.305 174.994 174.700 -0.018 0.000 1.088 10 T CA 3.708 65.797 62.100 -0.018 0.000 1.127 10 T CB 0.071 68.932 68.868 -0.012 0.000 0.883 10 T HN 0.105 8.340 8.240 -0.010 0.000 0.493 11 E N -1.388 118.804 120.200 -0.013 0.000 2.403 11 E HA -0.009 4.334 4.350 -0.012 0.000 0.188 11 E C -0.594 175.998 176.600 -0.013 0.000 1.056 11 E CA 0.405 56.798 56.400 -0.011 0.000 0.892 11 E CB -0.410 29.286 29.700 -0.007 0.000 1.049 11 E HN 0.040 8.355 8.360 -0.011 0.038 0.465 12 D N -0.385 120.005 120.400 -0.016 0.000 3.050 12 D HA 0.087 4.719 4.640 -0.014 0.000 0.281 12 D C -0.011 176.276 176.300 -0.022 0.000 1.246 12 D CA 0.727 54.718 54.000 -0.016 0.000 1.073 12 D CB 2.045 42.837 40.800 -0.014 0.000 1.382 12 D HN -0.407 7.850 8.370 -0.018 0.102 0.433 13 L N -2.262 118.944 121.223 -0.028 0.000 2.454 13 L HA 0.390 4.709 4.340 -0.035 0.000 0.256 13 L C -0.197 176.641 176.870 -0.053 0.000 1.136 13 L CA -0.477 54.340 54.840 -0.039 0.000 0.804 13 L CB 0.633 42.667 42.059 -0.041 0.000 1.181 13 L HN -0.410 7.804 8.230 -0.026 0.000 0.469 14 G N -2.706 106.052 108.800 -0.070 0.000 2.398 14 G HA2 -0.168 3.836 3.960 -0.139 0.000 0.221 14 G HA3 -0.168 3.745 3.960 -0.078 0.000 0.221 14 G C -0.694 174.158 174.900 -0.079 0.000 1.112 14 G CA -0.363 44.681 45.100 -0.093 0.000 0.823 14 G HN 0.122 8.373 8.290 -0.066 0.000 0.487 15 D N -0.723 119.632 120.400 -0.075 0.000 2.350 15 D HA -0.025 4.591 4.640 -0.041 0.000 0.213 15 D C 0.683 176.950 176.300 -0.054 0.000 1.031 15 D CA 0.511 54.480 54.000 -0.052 0.000 0.861 15 D CB 0.219 40.996 40.800 -0.038 0.000 0.926 15 D HN 0.261 8.582 8.370 -0.082 0.000 0.520 16 K N -0.342 120.003 120.400 -0.090 0.000 2.011 16 K HA -0.070 4.228 4.320 -0.038 0.000 0.216 16 K C 0.525 177.104 176.600 -0.034 0.000 1.026 16 K CA 1.598 57.840 56.287 -0.075 0.000 0.987 16 K CB 0.422 32.831 32.500 -0.151 0.000 0.907 16 K HN -0.214 7.902 8.250 -0.129 0.057 0.448 17 K N -1.064 119.315 120.400 -0.036 0.000 3.233 17 K HA 0.066 4.408 4.320 0.038 0.000 0.241 17 K C -0.442 176.172 176.600 0.024 0.000 1.172 17 K CA 0.188 56.504 56.287 0.048 0.000 1.272 17 K CB 1.219 33.824 32.500 0.175 0.000 1.914 17 K HN 0.256 8.420 8.250 -0.144 0.000 0.454 18 E N 1.497 121.744 120.200 0.078 0.000 1.932 18 E HA 0.049 4.419 4.350 0.033 0.000 0.259 18 E C -0.135 176.455 176.600 -0.017 0.000 1.099 18 E CA -0.644 55.791 56.400 0.058 0.000 0.970 18 E CB -1.539 28.235 29.700 0.123 0.000 1.143 18 E HN 0.075 8.555 8.360 0.201 0.000 0.441 19 G N 5.140 113.903 108.800 -0.061 0.000 2.602 19 G HA2 -0.508 3.523 3.960 -0.078 0.000 0.310 19 G HA3 -0.508 3.417 3.960 -0.059 0.000 0.310 19 G C -0.840 173.934 174.900 -0.209 0.000 1.183 19 G CA 0.858 45.902 45.100 -0.092 0.000 0.979 19 G HN -0.196 8.022 8.290 -0.046 0.045 0.545 20 E N 2.132 122.209 120.200 -0.204 0.000 2.340 20 E HA 0.379 4.351 4.350 -0.631 0.000 0.273 20 E C -0.958 175.522 176.600 -0.201 0.000 0.891 20 E CA -1.128 55.070 56.400 -0.336 0.000 0.757 20 E CB 3.358 32.947 29.700 -0.185 0.000 1.231 20 E HN 0.096 8.391 8.360 -0.107 0.000 0.439 21 Y N -1.059 119.249 120.300 0.015 0.000 2.540 21 Y HA 0.054 4.611 4.550 0.013 0.000 0.371 21 Y C 0.013 175.922 175.900 0.016 0.000 1.337 21 Y CA -1.369 56.742 58.100 0.017 0.000 1.590 21 Y CB 0.545 39.021 38.460 0.027 0.000 1.676 21 Y HN 0.127 7.927 8.280 -0.800 0.000 0.614 22 I N -4.755 115.944 120.570 0.215 0.000 2.569 22 I HA 0.413 4.630 4.170 0.078 0.000 0.296 22 I C -2.075 174.115 176.117 0.122 0.000 1.028 22 I CA -1.576 59.790 61.300 0.111 0.000 1.082 22 I CB 3.399 41.435 38.000 0.060 0.000 1.264 22 I HN 0.330 8.699 8.210 0.265 0.000 0.429 23 K N 5.530 125.985 120.400 0.091 0.000 2.221 23 K HA 0.841 5.492 4.320 0.171 -0.228 0.258 23 K C -1.502 175.155 176.600 0.095 0.000 0.944 23 K CA -2.012 54.345 56.287 0.117 0.000 0.823 23 K CB 2.796 35.350 32.500 0.089 0.000 1.113 23 K HN 0.161 8.446 8.250 0.058 0.000 0.431 24 L N 3.876 125.193 121.223 0.157 0.000 2.334 24 L HA 0.747 5.289 4.340 0.076 -0.156 0.272 24 L C -0.552 176.441 176.870 0.206 0.000 1.020 24 L CA -2.461 52.458 54.840 0.133 0.000 0.812 24 L CB 2.262 44.380 42.059 0.098 0.000 1.264 24 L HN 0.868 9.136 8.230 0.237 0.104 0.439 25 K N 2.778 123.271 120.400 0.155 0.000 2.266 25 K HA 0.285 4.889 4.320 0.289 -0.111 0.274 25 K C -1.579 175.140 176.600 0.198 0.000 1.090 25 K CA -1.661 54.743 56.287 0.194 0.000 0.925 25 K CB 0.321 32.883 32.500 0.103 0.000 1.225 25 K HN 0.854 9.061 8.250 0.114 0.112 0.458 26 V N 8.098 128.184 119.914 0.287 0.000 2.406 26 V HA 0.585 4.962 4.120 0.081 -0.209 0.272 26 V C -1.987 174.171 176.094 0.106 0.000 1.043 26 V CA -1.926 60.484 62.300 0.184 0.000 0.915 26 V CB 1.928 33.928 31.823 0.295 0.000 0.988 26 V HN 0.938 9.385 8.190 0.430 0.000 0.466 27 I N 9.198 129.730 120.570 -0.063 0.000 2.304 27 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 27 I C -0.985 174.977 176.117 -0.258 0.000 1.018 27 I CA -2.425 58.813 61.300 -0.104 0.000 1.260 27 I CB -0.995 36.924 38.000 -0.135 0.000 1.390 27 I HN 1.087 9.115 8.210 -0.121 0.110 0.475 28 G N 3.838 112.574 108.800 -0.106 0.000 2.477 28 G HA2 0.316 3.968 3.960 -0.512 0.000 0.304 28 G HA3 0.316 4.399 3.960 0.206 0.000 0.304 28 G C 0.407 175.249 174.900 -0.096 0.000 1.175 28 G CA -1.592 43.426 45.100 -0.137 0.000 0.907 28 G HN 0.693 8.901 8.290 0.038 0.104 0.509 29 Q N 0.457 120.203 119.800 -0.090 0.000 2.369 29 Q HA -0.169 4.122 4.340 -0.081 0.000 0.206 29 Q C 0.913 176.921 176.000 0.013 0.000 0.963 29 Q CA 2.244 58.017 55.803 -0.050 0.000 0.894 29 Q CB 0.209 28.926 28.738 -0.036 0.000 0.965 29 Q HN 0.552 8.761 8.270 -0.102 0.000 0.475 30 D N -1.334 119.101 120.400 0.058 0.000 2.328 30 D HA 0.074 4.738 4.640 0.039 0.000 0.226 30 D C -0.065 176.262 176.300 0.044 0.000 1.066 30 D CA 0.342 54.375 54.000 0.055 0.000 0.861 30 D CB -0.248 40.593 40.800 0.069 0.000 0.912 30 D HN -0.302 8.084 8.370 0.104 0.047 0.521 31 S N -4.411 111.311 115.700 0.036 0.000 2.929 31 S HA -0.452 4.078 4.470 0.013 -0.053 0.271 31 S C -0.776 173.854 174.600 0.050 0.000 1.295 31 S CA 0.981 59.198 58.200 0.029 0.000 1.277 31 S CB -0.595 62.618 63.200 0.022 0.000 1.557 31 S HN -0.170 7.938 8.310 0.024 0.217 0.666 32 S N 1.669 117.418 115.700 0.081 0.000 2.515 32 S HA -0.132 4.374 4.470 0.060 0.000 0.285 32 S C -0.991 173.695 174.600 0.144 0.000 1.265 32 S CA 1.250 59.511 58.200 0.100 0.000 1.079 32 S CB 0.402 63.670 63.200 0.113 0.000 0.877 32 S HN -0.127 8.116 8.310 0.089 0.120 0.493 33 E N 5.450 125.716 120.200 0.110 0.000 2.145 33 E HA 0.868 5.648 4.350 0.183 -0.321 0.270 33 E C -0.801 175.882 176.600 0.138 0.000 0.906 33 E CA -1.474 55.016 56.400 0.151 0.000 0.761 33 E CB 2.356 32.140 29.700 0.140 0.000 1.116 33 E HN 0.178 8.579 8.360 0.068 0.000 0.408 34 I N 3.114 123.842 120.570 0.262 0.000 2.530 34 I HA 0.301 4.421 4.170 -0.083 0.000 0.297 34 I C -1.254 175.085 176.117 0.371 0.000 1.011 34 I CA -1.668 59.735 61.300 0.172 0.000 1.107 34 I CB 3.886 42.009 38.000 0.204 0.000 1.285 34 I HN 0.456 8.881 8.210 0.359 0.000 0.436 35 H N 5.381 124.485 119.070 0.056 0.000 2.594 35 H HA 0.660 5.571 4.556 0.220 -0.223 0.304 35 H C -0.343 174.993 175.328 0.013 0.000 1.068 35 H CA -1.815 54.296 56.048 0.104 0.000 1.308 35 H CB 0.987 30.776 29.762 0.045 0.000 1.409 35 H HN 0.268 8.443 8.280 -0.175 0.000 0.460 36 F N 4.719 124.785 119.950 0.193 0.000 2.444 36 F HA 0.196 4.801 4.527 0.130 0.000 0.342 36 F C -0.938 174.933 175.800 0.119 0.000 1.121 36 F CA -1.297 56.785 58.000 0.137 0.000 0.997 36 F CB 1.847 40.916 39.000 0.117 0.000 1.130 36 F HN 0.521 9.222 8.300 0.668 0.000 0.454 37 K N 6.106 126.663 120.400 0.262 0.000 2.257 37 K HA 0.203 4.862 4.320 0.231 -0.200 0.270 37 K C -0.892 175.847 176.600 0.231 0.000 1.098 37 K CA -0.749 55.690 56.287 0.254 0.000 0.943 37 K CB -0.156 32.505 32.500 0.269 0.000 1.316 37 K HN 0.469 8.839 8.250 0.200 0.000 0.447 38 V N -0.062 119.953 119.914 0.168 0.000 2.881 38 V HA 0.331 4.435 4.120 -0.027 0.000 0.316 38 V C -1.608 174.492 176.094 0.009 0.000 1.070 38 V CA -2.820 59.507 62.300 0.045 0.000 0.976 38 V CB 3.835 35.685 31.823 0.045 0.000 1.038 38 V HN 0.681 8.977 8.190 0.178 0.000 0.446 39 K N 2.336 122.670 120.400 -0.110 0.000 2.258 39 K HA 0.079 4.409 4.320 0.017 0.000 0.264 39 K C 1.537 178.136 176.600 -0.001 0.000 1.007 39 K CA -0.445 55.803 56.287 -0.065 0.000 0.941 39 K CB 0.720 33.138 32.500 -0.137 0.000 0.966 39 K HN -0.399 7.757 8.250 -0.157 0.000 0.480 40 M N 0.238 119.853 119.600 0.025 0.000 2.146 40 M HA -0.348 4.134 4.480 0.004 0.000 0.256 40 M C 0.365 176.661 176.300 -0.007 0.000 1.075 40 M CA 3.976 59.281 55.300 0.009 0.000 1.082 40 M CB -0.489 32.120 32.600 0.014 0.000 1.355 40 M HN 0.497 8.818 8.290 0.052 0.000 0.402 41 T N -9.880 104.673 114.554 -0.001 0.000 3.275 41 T HA 0.396 4.743 4.350 -0.005 0.000 0.265 41 T C -0.159 174.553 174.700 0.019 0.000 0.978 41 T CA -1.854 60.247 62.100 0.003 0.000 0.923 41 T CB -1.005 67.868 68.868 0.008 0.000 1.126 41 T HN -0.519 7.686 8.240 -0.001 0.034 0.538 42 T N 4.159 118.720 114.554 0.011 0.000 2.817 42 T HA 0.023 4.408 4.350 0.059 0.000 0.293 42 T C -0.790 173.953 174.700 0.072 0.000 0.964 42 T CA -0.249 61.873 62.100 0.037 0.000 1.085 42 T CB 1.454 70.318 68.868 -0.006 0.000 0.921 42 T HN -0.340 7.822 8.240 -0.004 0.075 0.502 43 H N 7.460 126.502 119.070 -0.047 0.000 3.187 43 H HA -0.308 4.228 4.556 -0.035 0.000 0.286 43 H C 0.888 176.174 175.328 -0.069 0.000 0.944 43 H CA 0.984 57.002 56.048 -0.050 0.000 1.429 43 H CB -0.022 29.706 29.762 -0.057 0.000 1.483 43 H HN 0.522 8.990 8.280 0.313 0.000 0.555 44 L N 7.341 128.561 121.223 -0.005 0.000 2.549 44 L HA -0.203 4.089 4.340 -0.080 0.000 0.229 44 L C 0.959 177.755 176.870 -0.124 0.000 1.158 44 L CA 0.667 55.468 54.840 -0.065 0.000 0.842 44 L CB -0.890 41.139 42.059 -0.050 0.000 0.952 44 L HN 0.963 9.062 8.230 -0.037 0.109 0.452 45 K N 0.359 120.725 120.400 -0.057 0.000 2.057 45 K HA -0.374 3.853 4.320 -0.156 0.000 0.207 45 K C 1.486 177.995 176.600 -0.152 0.000 1.049 45 K CA 2.928 59.157 56.287 -0.096 0.000 0.931 45 K CB -0.735 31.770 32.500 0.010 0.000 0.714 45 K HN -0.409 7.809 8.250 0.018 0.043 0.440 46 K N -1.337 119.015 120.400 -0.081 0.000 2.032 46 K HA -0.273 4.165 4.320 -0.072 -0.161 0.209 46 K C 2.424 178.936 176.600 -0.148 0.000 1.048 46 K CA 2.297 58.535 56.287 -0.081 0.000 0.927 46 K CB -0.985 31.494 32.500 -0.034 0.000 0.712 46 K HN -0.572 7.566 8.250 -0.009 0.107 0.441 47 L N -0.661 120.425 121.223 -0.229 0.000 2.013 47 L HA -0.413 3.664 4.340 -0.439 0.000 0.212 47 L C 1.401 177.853 176.870 -0.695 0.000 1.073 47 L CA 3.685 58.246 54.840 -0.465 0.000 0.753 47 L CB -0.151 41.643 42.059 -0.442 0.000 0.890 47 L HN -0.641 7.490 8.230 -0.166 0.000 0.432 48 K N -1.893 117.993 120.400 -0.857 0.000 2.026 48 K HA -0.395 1.843 4.320 -3.470 0.000 0.208 48 K C 2.529 178.708 176.600 -0.702 0.000 1.048 48 K CA 3.816 59.126 56.287 -1.628 0.000 0.929 48 K CB -0.362 31.419 32.500 -1.198 0.000 0.713 48 K HN -0.355 7.427 8.250 -0.599 0.109 0.439 49 E N -0.555 119.450 120.200 -0.324 0.000 2.072 49 E HA -0.389 3.932 4.350 -0.048 0.000 0.191 49 E C 2.179 178.788 176.600 0.016 0.000 0.985 49 E CA 3.184 59.528 56.400 -0.093 0.000 0.801 49 E CB -0.336 29.327 29.700 -0.063 0.000 0.750 49 E HN 0.472 8.522 8.360 -0.329 0.112 0.452 50 S N 0.539 116.260 115.700 0.035 0.000 2.353 50 S HA -0.358 4.196 4.470 0.139 0.000 0.222 50 S C 1.933 176.705 174.600 0.287 0.000 1.035 50 S CA 3.687 62.003 58.200 0.194 0.000 1.025 50 S CB 0.018 63.453 63.200 0.392 0.000 0.902 50 S HN 0.322 8.490 8.310 -0.054 0.110 0.440 51 Y N 2.325 122.764 120.300 0.232 0.000 2.070 51 Y HA -0.411 4.392 4.550 0.421 0.000 0.280 51 Y C 1.950 177.993 175.900 0.238 0.000 1.148 51 Y CA 3.948 62.256 58.100 0.347 0.000 1.125 51 Y CB 0.064 38.834 38.460 0.516 0.000 0.975 51 Y HN -0.612 7.826 8.280 0.264 0.000 0.492 52 C N -2.324 117.284 119.300 0.514 0.000 2.432 52 C HA -0.444 4.293 4.460 0.462 0.000 0.277 52 C C 2.066 177.146 174.990 0.150 0.000 1.249 52 C CA 4.949 64.191 59.018 0.373 0.000 1.725 52 C CB -0.415 27.523 27.740 0.330 0.000 2.028 52 C HN -0.071 8.441 8.230 0.469 0.000 0.477 53 Q N 1.178 121.045 119.800 0.112 0.000 2.030 53 Q HA -0.298 4.075 4.340 0.056 0.000 0.204 53 Q C 2.592 178.612 176.000 0.033 0.000 0.986 53 Q CA 3.238 59.078 55.803 0.061 0.000 0.843 53 Q CB -0.153 28.614 28.738 0.049 0.000 0.904 53 Q HN 0.670 8.898 8.270 0.128 0.119 0.420 54 R N -1.412 119.102 120.500 0.023 0.000 2.148 54 R HA -0.107 4.231 4.340 -0.003 0.000 0.223 54 R C 1.859 178.132 176.300 -0.045 0.000 1.088 54 R CA 1.975 58.069 56.100 -0.009 0.000 0.985 54 R CB -0.716 29.579 30.300 -0.008 0.000 0.880 54 R HN -0.494 7.805 8.270 0.049 0.000 0.451 55 Q N -0.836 118.914 119.800 -0.083 0.000 2.403 55 Q HA 0.044 4.317 4.340 -0.112 0.000 0.203 55 Q C -0.114 175.861 176.000 -0.042 0.000 0.932 55 Q CA -0.341 55.388 55.803 -0.123 0.000 0.945 55 Q CB 0.475 29.022 28.738 -0.319 0.000 1.045 55 Q HN -0.459 7.745 8.270 -0.076 0.020 0.511 56 G N -0.287 108.512 108.800 -0.002 0.000 2.291 56 G HA2 -0.347 3.626 3.960 0.022 0.000 0.271 56 G HA3 -0.347 3.619 3.960 0.010 0.000 0.271 56 G C -1.006 173.922 174.900 0.046 0.000 1.099 56 G CA 0.296 45.408 45.100 0.019 0.000 0.919 56 G HN -0.487 7.614 8.290 0.001 0.190 0.496 57 V N -0.014 119.947 119.914 0.078 0.000 2.680 57 V HA 0.426 4.601 4.120 0.091 0.000 0.309 57 V C -2.087 174.070 176.094 0.106 0.000 1.052 57 V CA -3.632 58.735 62.300 0.112 0.000 0.908 57 V CB 2.058 33.999 31.823 0.196 0.000 1.001 57 V HN 0.233 8.354 8.190 0.081 0.117 0.431 58 P HA 0.250 4.710 4.420 0.066 0.000 0.285 58 P C 0.186 177.544 177.300 0.096 0.000 1.259 58 P CA -0.887 62.260 63.100 0.077 0.000 0.794 58 P CB 1.163 32.899 31.700 0.060 0.000 0.940 59 M N 3.537 123.187 119.600 0.083 0.000 2.358 59 M HA -0.297 4.258 4.480 0.124 0.000 0.264 59 M C 0.779 177.130 176.300 0.085 0.000 1.064 59 M CA 2.031 57.384 55.300 0.088 0.000 1.093 59 M CB -0.864 31.765 32.600 0.048 0.000 1.401 59 M HN 0.605 8.934 8.290 0.065 0.000 0.440 60 N N -5.304 113.437 118.700 0.068 0.000 2.467 60 N HA -0.123 4.652 4.740 0.059 0.000 0.184 60 N C 0.307 175.856 175.510 0.066 0.000 1.106 60 N CA 1.800 54.886 53.050 0.060 0.000 0.892 60 N CB -0.478 38.035 38.487 0.044 0.000 0.969 60 N HN 0.027 8.400 8.380 0.062 0.044 0.454 61 S N -1.619 114.128 115.700 0.078 0.000 2.511 61 S HA 0.081 4.587 4.470 0.061 0.000 0.214 61 S C -1.383 173.268 174.600 0.085 0.000 0.997 61 S CA 0.365 58.610 58.200 0.074 0.000 0.908 61 S CB 1.067 64.310 63.200 0.071 0.000 0.803 61 S HN -0.316 7.866 8.310 0.087 0.181 0.504 62 L N 0.219 121.513 121.223 0.118 0.000 2.408 62 L HA 0.492 5.022 4.340 0.059 -0.155 0.268 62 L C -1.489 175.495 176.870 0.190 0.000 0.986 62 L CA -1.058 53.854 54.840 0.121 0.000 0.820 62 L CB 4.226 46.379 42.059 0.157 0.000 1.303 62 L HN -0.976 7.290 8.230 0.132 0.043 0.411 63 R N 1.337 121.912 120.500 0.126 0.000 2.599 63 R HA 0.420 4.933 4.340 0.289 0.000 0.295 63 R C -2.281 174.103 176.300 0.139 0.000 0.963 63 R CA -2.073 54.148 56.100 0.201 0.000 0.883 63 R CB 2.260 32.647 30.300 0.146 0.000 1.171 63 R HN 1.088 9.267 8.270 0.033 0.111 0.450 64 F N 1.423 121.345 119.950 -0.047 0.000 2.436 64 F HA 0.874 5.500 4.527 -0.149 -0.189 0.340 64 F C -0.644 175.151 175.800 -0.009 0.000 1.113 64 F CA -1.820 56.127 58.000 -0.088 0.000 1.022 64 F CB 1.606 40.528 39.000 -0.130 0.000 1.128 64 F HN 0.480 9.090 8.300 0.516 0.000 0.466 65 L N 0.554 121.855 121.223 0.129 0.000 2.371 65 L HA 0.684 5.281 4.340 0.173 -0.153 0.262 65 L C -1.728 175.249 176.870 0.178 0.000 1.006 65 L CA -1.008 53.926 54.840 0.158 0.000 0.818 65 L CB 4.119 46.286 42.059 0.180 0.000 1.354 65 L HN 1.032 9.157 8.230 0.001 0.105 0.415 66 F N 1.795 121.766 119.950 0.035 0.000 2.335 66 F HA 0.530 5.245 4.527 0.015 -0.178 0.365 66 F C -0.076 175.739 175.800 0.024 0.000 1.122 66 F CA -2.404 55.607 58.000 0.018 0.000 1.151 66 F CB 0.854 39.855 39.000 0.001 0.000 1.282 66 F HN 0.466 8.833 8.300 0.262 0.091 0.513 67 E N 7.567 127.582 120.200 -0.308 0.000 2.476 67 E HA -0.358 3.922 4.350 -0.195 -0.046 0.251 67 E C -0.159 176.320 176.600 -0.202 0.000 1.130 67 E CA 0.978 57.157 56.400 -0.368 0.000 0.736 67 E CB -1.888 27.360 29.700 -0.754 0.000 1.298 67 E HN 0.408 8.977 8.360 -0.063 -0.247 0.400 68 G N -4.047 104.731 108.800 -0.036 0.000 2.157 68 G HA2 -0.495 3.538 3.960 0.122 0.000 0.248 68 G HA3 -0.495 3.439 3.960 -0.042 0.000 0.248 68 G C -1.362 173.532 174.900 -0.009 0.000 0.979 68 G CA -0.078 45.029 45.100 0.011 0.000 0.650 68 G HN 0.182 8.678 8.290 0.030 -0.188 0.529 69 Q N 1.042 120.836 119.800 -0.009 0.000 2.360 69 Q HA 0.033 4.378 4.340 0.009 0.000 0.254 69 Q C -1.104 174.950 176.000 0.090 0.000 0.975 69 Q CA -1.449 54.373 55.803 0.031 0.000 0.912 69 Q CB 1.464 30.233 28.738 0.051 0.000 1.212 69 Q HN -0.462 7.639 8.270 -0.038 0.147 0.452 70 R N 8.313 128.858 120.500 0.075 0.000 2.483 70 R HA -0.238 4.173 4.340 0.118 0.000 0.329 70 R C -0.541 175.824 176.300 0.108 0.000 0.961 70 R CA 0.408 56.566 56.100 0.096 0.000 1.041 70 R CB -0.764 29.581 30.300 0.075 0.000 0.930 70 R HN 0.467 8.766 8.270 0.049 0.000 0.413 71 I N 8.238 128.886 120.570 0.129 0.000 2.496 71 I HA -0.059 4.178 4.170 0.113 0.000 0.285 71 I C -1.226 174.963 176.117 0.121 0.000 1.080 71 I CA 0.487 61.860 61.300 0.123 0.000 1.404 71 I CB 1.055 39.123 38.000 0.112 0.000 1.403 71 I HN 0.394 8.693 8.210 0.148 0.000 0.539 72 A N 7.018 129.939 122.820 0.168 0.000 2.256 72 A HA 0.137 4.499 4.320 0.069 0.000 0.318 72 A C 0.041 177.632 177.584 0.011 0.000 1.103 72 A CA -1.137 50.957 52.037 0.095 0.000 0.860 72 A CB 1.164 20.219 19.000 0.091 0.000 1.182 72 A HN 0.080 8.386 8.150 0.260 0.000 0.501 73 D N -1.244 119.136 120.400 -0.034 0.000 2.117 73 D HA -0.276 4.356 4.640 -0.014 0.000 0.197 73 D C 0.336 176.570 176.300 -0.110 0.000 0.987 73 D CA 3.468 57.453 54.000 -0.025 0.000 0.829 73 D CB 0.222 41.032 40.800 0.015 0.000 0.961 73 D HN 0.393 8.743 8.370 -0.032 0.000 0.460 74 N N -6.206 112.324 118.700 -0.283 0.000 2.276 74 N HA -0.137 3.768 4.740 -1.391 0.000 0.212 74 N C -0.988 174.194 175.510 -0.547 0.000 1.127 74 N CA -0.558 52.086 53.050 -0.676 0.000 0.834 74 N CB -0.178 38.038 38.487 -0.453 0.000 1.014 74 N HN -0.216 8.021 8.380 -0.237 0.000 0.491 75 H N 0.860 119.776 119.070 -0.257 0.000 2.467 75 H HA 0.569 5.362 4.556 -0.165 -0.336 0.331 75 H C -0.379 174.858 175.328 -0.152 0.000 1.120 75 H CA -0.608 55.341 56.048 -0.165 0.000 1.270 75 H CB 2.395 32.105 29.762 -0.086 0.000 1.466 75 H HN -0.652 7.341 8.280 -0.151 0.196 0.504 76 T N -1.151 113.428 114.554 0.042 0.000 2.916 76 T HA 0.712 5.142 4.350 -0.029 -0.097 0.292 76 T C -0.802 173.862 174.700 -0.059 0.000 1.064 76 T CA -3.940 58.147 62.100 -0.023 0.000 1.011 76 T CB 2.537 71.390 68.868 -0.024 0.000 1.152 76 T HN -0.548 7.906 8.240 0.105 -0.152 0.510 77 P HA -0.330 3.952 4.420 -0.230 0.000 0.216 77 P C 1.199 178.415 177.300 -0.141 0.000 1.150 77 P CA 2.327 65.334 63.100 -0.154 0.000 0.843 77 P CB 0.100 31.724 31.700 -0.127 0.000 0.787 78 K N -1.367 118.985 120.400 -0.080 0.000 2.032 78 K HA -0.313 3.969 4.320 -0.062 0.000 0.209 78 K C 2.345 178.910 176.600 -0.058 0.000 1.048 78 K CA 2.901 59.154 56.287 -0.057 0.000 0.927 78 K CB -0.404 32.080 32.500 -0.027 0.000 0.712 78 K HN -0.001 8.199 8.250 -0.059 0.015 0.441 79 E N -1.986 118.184 120.200 -0.048 0.000 2.107 79 E HA -0.223 4.115 4.350 -0.020 0.000 0.191 79 E C 2.216 178.751 176.600 -0.109 0.000 0.982 79 E CA 2.140 58.516 56.400 -0.041 0.000 0.809 79 E CB -0.067 29.661 29.700 0.046 0.000 0.756 79 E HN -0.779 7.469 8.360 -0.040 0.089 0.459 80 L N -3.679 117.450 121.223 -0.156 0.000 2.492 80 L HA 0.023 4.261 4.340 -0.171 0.000 0.223 80 L C 1.319 178.121 176.870 -0.114 0.000 1.132 80 L CA 0.653 55.396 54.840 -0.161 0.000 0.850 80 L CB 0.378 42.332 42.059 -0.175 0.000 0.966 80 L HN -0.310 7.750 8.230 -0.146 0.082 0.454 81 G N -2.655 106.061 108.800 -0.141 0.000 2.140 81 G HA2 -0.353 3.562 3.960 -0.076 0.000 0.211 81 G HA3 -0.353 3.588 3.960 -0.031 0.000 0.211 81 G C -0.562 174.219 174.900 -0.197 0.000 1.013 81 G CA -0.064 44.974 45.100 -0.102 0.000 0.705 81 G HN -0.359 7.693 8.290 -0.145 0.151 0.508 82 M N -2.635 116.750 119.600 -0.358 0.000 2.649 82 M HA 0.216 4.503 4.480 -0.413 -0.055 0.294 82 M C -1.555 174.619 176.300 -0.210 0.000 1.206 82 M CA -0.205 54.826 55.300 -0.448 0.000 0.928 82 M CB 2.221 34.365 32.600 -0.760 0.000 1.571 82 M HN -0.066 7.927 8.290 -0.321 0.105 0.501 83 E N -2.606 117.503 120.200 -0.152 0.000 2.437 83 E HA 0.455 4.765 4.350 -0.066 0.000 0.253 83 E C -0.966 175.605 176.600 -0.049 0.000 0.905 83 E CA -2.179 54.178 56.400 -0.072 0.000 0.871 83 E CB 4.237 33.914 29.700 -0.038 0.000 1.649 83 E HN 0.452 9.177 8.360 -0.175 -0.470 0.422 84 E N 0.526 120.716 120.200 -0.017 0.000 2.452 84 E HA -0.394 3.962 4.350 0.009 0.000 0.261 84 E C 0.109 176.704 176.600 -0.007 0.000 0.987 84 E CA 1.893 58.292 56.400 -0.001 0.000 0.926 84 E CB 0.029 29.732 29.700 0.006 0.000 0.934 84 E HN 0.336 8.689 8.360 -0.012 0.000 0.452 85 E N 0.102 120.299 120.200 -0.004 0.000 3.547 85 E HA -0.329 4.037 4.350 -0.035 -0.037 0.309 85 E C -0.967 175.638 176.600 0.009 0.000 0.855 85 E CA 1.517 57.908 56.400 -0.016 0.000 1.122 85 E CB -1.842 27.844 29.700 -0.024 0.000 1.569 85 E HN 0.831 9.087 8.360 0.007 0.108 0.429 86 D N -2.040 118.368 120.400 0.013 0.000 2.358 86 D HA 0.103 4.800 4.640 0.096 0.000 0.244 86 D C -1.168 175.195 176.300 0.105 0.000 1.163 86 D CA 0.879 54.911 54.000 0.055 0.000 0.945 86 D CB 2.379 43.141 40.800 -0.064 0.000 1.152 86 D HN -0.630 7.686 8.370 -0.008 0.050 0.451 87 V N 0.448 120.487 119.914 0.208 0.000 2.513 87 V HA 0.399 4.728 4.120 0.129 -0.132 0.299 87 V C -1.594 174.638 176.094 0.231 0.000 1.035 87 V CA -1.617 60.788 62.300 0.175 0.000 0.889 87 V CB 2.329 34.226 31.823 0.123 0.000 0.988 87 V HN 0.192 8.581 8.190 0.332 0.000 0.440 88 I N 7.919 128.570 120.570 0.134 0.000 2.499 88 I HA 0.600 5.076 4.170 0.158 -0.211 0.288 88 I C -1.808 174.276 176.117 -0.056 0.000 1.048 88 I CA -1.344 60.016 61.300 0.099 0.000 1.062 88 I CB 3.574 41.646 38.000 0.119 0.000 1.238 88 I HN 1.232 9.391 8.210 0.105 0.114 0.426 89 E N 6.294 126.405 120.200 -0.149 0.000 2.214 89 E HA 0.405 4.525 4.350 -0.384 0.000 0.274 89 E C -1.114 175.070 176.600 -0.694 0.000 0.977 89 E CA -1.922 54.222 56.400 -0.427 0.000 0.827 89 E CB 2.291 31.694 29.700 -0.495 0.000 1.130 89 E HN 0.815 9.047 8.360 -0.055 0.094 0.394 90 V N 2.355 121.718 119.914 -0.918 0.000 2.394 90 V HA 0.501 4.237 4.120 -0.989 -0.209 0.282 90 V C -1.295 174.267 176.094 -0.886 0.000 1.031 90 V CA -0.788 60.912 62.300 -0.999 0.000 0.881 90 V CB 1.309 32.435 31.823 -1.162 0.000 0.982 90 V HN 0.201 7.912 8.190 -0.798 0.000 0.451 91 Y N 4.821 124.964 120.300 -0.261 0.000 2.634 91 Y HA 0.227 4.700 4.550 -0.129 0.000 0.340 91 Y C -1.789 174.052 175.900 -0.098 0.000 1.058 91 Y CA -2.382 55.634 58.100 -0.140 0.000 1.081 91 Y CB 3.986 42.390 38.460 -0.092 0.000 1.295 91 Y HN 0.758 8.846 8.280 -0.320 0.000 0.487 92 Q N 0.988 120.866 119.800 0.131 0.000 2.279 92 Q HA 0.073 4.606 4.340 0.051 -0.163 0.256 92 Q C -0.224 175.818 176.000 0.069 0.000 0.937 92 Q CA -0.090 55.755 55.803 0.071 0.000 0.933 92 Q CB 0.765 29.537 28.738 0.056 0.000 1.189 92 Q HN 0.372 8.749 8.270 0.178 0.000 0.417 93 E N 6.211 126.451 120.200 0.067 0.000 2.021 93 E HA -0.171 4.217 4.350 0.063 0.000 0.189 93 E C -0.335 176.292 176.600 0.045 0.000 0.980 93 E CA 1.491 57.928 56.400 0.062 0.000 0.803 93 E CB 0.837 30.581 29.700 0.074 0.000 0.766 93 E HN 0.551 8.877 8.360 0.068 0.075 0.449 94 Q N -4.194 115.633 119.800 0.044 0.000 3.252 94 Q HA 0.286 4.642 4.340 0.028 0.000 0.324 94 Q C -1.366 174.654 176.000 0.033 0.000 0.963 94 Q CA -1.348 54.476 55.803 0.034 0.000 0.820 94 Q CB 2.256 31.013 28.738 0.033 0.000 1.497 94 Q HN -0.651 7.649 8.270 0.051 0.000 0.484 95 T N 0.546 115.117 114.554 0.028 0.000 2.937 95 T HA -0.164 4.201 4.350 0.025 0.000 0.316 95 T C 1.390 176.110 174.700 0.032 0.000 1.079 95 T CA -0.016 62.100 62.100 0.026 0.000 1.131 95 T CB 0.392 69.274 68.868 0.022 0.000 1.000 95 T HN 0.024 8.279 8.240 0.025 0.000 0.549 96 G N 3.266 112.085 108.800 0.032 0.000 2.630 96 G HA2 -0.133 3.853 3.960 0.043 0.000 0.236 96 G HA3 -0.133 3.848 3.960 0.034 0.000 0.236 96 G C -1.191 173.730 174.900 0.036 0.000 1.248 96 G CA -0.120 45.002 45.100 0.037 0.000 0.844 96 G HN 0.371 8.678 8.290 0.028 0.000 0.588 97 G N 0.000 108.825 108.800 0.042 0.000 5.446 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.987 3.960 0.044 0.000 0.244 97 G CA 0.000 45.123 45.100 0.039 0.000 0.502 97 G HN 0.000 8.318 8.290 0.047 0.000 0.925