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 2dad_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQIH LFSEPQFQGH SQSFEETTSQ IDDSFSTKSC RVSGGSWVVY DATA SEQUENCE DGENFTGNQY VLEEGHYPCL SAMGCPPGAT FKSLRFISGP SSG 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 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 1.158 116.856 115.700 -0.004 0.000 2.605 2 S HA 0.332 4.799 4.470 -0.005 0.000 0.308 2 S C -0.786 173.817 174.600 0.006 0.000 1.113 2 S CA -0.214 57.982 58.200 -0.006 0.000 1.049 2 S CB 1.044 64.231 63.200 -0.022 0.000 1.001 2 S HN -0.155 8.153 8.310 -0.004 0.000 0.480 3 S N 4.125 119.834 115.700 0.014 0.000 2.579 3 S HA 0.291 4.785 4.470 0.040 0.000 0.272 3 S C -0.591 174.029 174.600 0.033 0.000 1.141 3 S CA -0.313 57.905 58.200 0.030 0.000 0.843 3 S CB 1.219 64.438 63.200 0.032 0.000 1.122 3 S HN 0.350 8.665 8.310 0.009 0.000 0.468 4 G N 1.895 110.726 108.800 0.052 0.000 2.725 4 G HA2 0.112 4.097 3.960 0.042 0.000 0.098 4 G HA3 0.112 4.101 3.960 0.048 0.000 0.098 4 G C -1.352 173.591 174.900 0.072 0.000 1.188 4 G CA 0.183 45.315 45.100 0.052 0.000 1.237 4 G HN -0.033 8.297 8.290 0.066 0.000 0.596 5 S N 3.239 118.990 115.700 0.086 0.000 2.505 5 S HA 0.173 4.692 4.470 0.082 0.000 0.276 5 S C 0.245 174.934 174.600 0.149 0.000 1.274 5 S CA 0.298 58.559 58.200 0.102 0.000 1.053 5 S CB 0.645 63.905 63.200 0.100 0.000 0.919 5 S HN 0.121 8.478 8.310 0.078 0.000 0.490 6 S N 4.504 120.275 115.700 0.118 0.000 2.573 6 S HA 0.032 4.586 4.470 0.140 0.000 0.277 6 S C -0.322 174.341 174.600 0.106 0.000 1.346 6 S CA 0.377 58.642 58.200 0.108 0.000 1.034 6 S CB 0.965 64.198 63.200 0.056 0.000 0.879 6 S HN 0.156 8.520 8.310 0.089 0.000 0.528 7 G N -0.980 107.780 108.800 -0.068 0.000 2.571 7 G HA2 0.440 4.627 3.960 0.102 0.000 0.304 7 G HA3 0.440 4.133 3.960 -0.555 -0.066 0.304 7 G C -2.691 172.063 174.900 -0.244 0.000 1.314 7 G CA -0.578 44.393 45.100 -0.215 0.000 0.975 7 G HN 0.059 8.253 8.290 -0.160 0.000 0.485 8 Q N 0.851 120.738 119.800 0.144 0.000 2.527 8 Q HA 0.445 5.052 4.340 0.221 -0.134 0.280 8 Q C -2.879 172.983 176.000 -0.230 0.000 0.977 8 Q CA -0.526 55.320 55.803 0.072 0.000 0.837 8 Q CB 4.832 33.557 28.738 -0.020 0.000 1.454 8 Q HN 0.682 9.029 8.270 0.293 0.100 0.387 9 I N 1.552 121.660 120.570 -0.771 0.000 2.608 9 I HA 0.614 4.637 4.170 -0.521 -0.165 0.295 9 I C -2.643 173.267 176.117 -0.345 0.000 1.049 9 I CA -2.178 58.620 61.300 -0.837 0.000 1.063 9 I CB 4.097 41.081 38.000 -1.693 0.000 1.248 9 I HN 0.033 7.819 8.210 -0.706 0.000 0.424 10 H N 8.627 127.594 119.070 -0.173 0.000 2.762 10 H HA 0.345 4.858 4.556 -0.266 -0.116 0.310 10 H C -1.423 173.852 175.328 -0.088 0.000 1.004 10 H CA -1.415 54.538 56.048 -0.158 0.000 1.267 10 H CB 2.150 31.889 29.762 -0.038 0.000 1.437 10 H HN 0.659 8.853 8.280 0.050 0.116 0.498 11 L N 4.475 125.665 121.223 -0.055 0.000 2.343 11 L HA 0.233 4.815 4.340 0.403 0.000 0.275 11 L C -1.344 175.494 176.870 -0.054 0.000 1.056 11 L CA -1.311 53.656 54.840 0.213 0.000 0.804 11 L CB 1.364 43.721 42.059 0.498 0.000 1.203 11 L HN 0.888 8.894 8.230 -0.201 0.103 0.440 12 F N 0.509 120.739 119.950 0.465 0.000 2.539 12 F HA 0.529 5.467 4.527 0.370 -0.189 0.328 12 F C 0.512 176.537 175.800 0.375 0.000 1.148 12 F CA -1.490 56.744 58.000 0.390 0.000 0.940 12 F CB 2.460 41.647 39.000 0.313 0.000 1.194 12 F HN 0.750 9.441 8.300 0.652 0.000 0.438 13 S N 3.605 119.659 115.700 0.591 0.000 2.372 13 S HA -0.304 4.735 4.470 0.495 -0.272 0.227 13 S C 0.997 175.756 174.600 0.264 0.000 1.044 13 S CA 3.640 62.122 58.200 0.469 0.000 1.050 13 S CB 0.398 63.851 63.200 0.421 0.000 0.901 13 S HN 0.356 8.875 8.310 0.535 0.112 0.447 14 E N 0.177 120.526 120.200 0.249 0.000 2.250 14 E HA 0.397 4.805 4.350 0.096 0.000 0.269 14 E C -1.720 174.936 176.600 0.093 0.000 1.018 14 E CA -3.184 53.298 56.400 0.137 0.000 0.873 14 E CB 0.223 29.989 29.700 0.110 0.000 1.134 14 E HN -0.690 7.855 8.360 0.309 0.000 0.403 15 P HA 0.003 4.355 4.420 -0.112 0.000 0.272 15 P C -0.100 177.070 177.300 -0.217 0.000 1.240 15 P CA 0.369 63.407 63.100 -0.103 0.000 0.791 15 P CB 1.145 32.793 31.700 -0.086 0.000 0.978 16 Q N -3.543 115.980 119.800 -0.463 0.000 2.494 16 Q HA -0.443 3.333 4.340 -0.940 0.000 0.272 16 Q C -1.265 174.362 176.000 -0.623 0.000 1.145 16 Q CA 0.903 56.331 55.803 -0.624 0.000 0.943 16 Q CB -1.658 26.934 28.738 -0.243 0.000 1.338 16 Q HN 0.396 8.269 8.270 -0.491 0.103 0.492 17 F N -9.122 110.608 119.950 -0.367 0.000 3.027 17 F HA -0.477 3.131 4.527 -1.531 0.000 0.276 17 F C -0.095 175.464 175.800 -0.400 0.000 0.967 17 F CA 1.067 58.476 58.000 -0.985 0.000 0.929 17 F CB -2.902 35.339 39.000 -1.265 0.000 0.873 17 F HN -0.370 7.337 8.300 -0.956 0.019 0.787 18 Q N -1.526 118.285 119.800 0.017 0.000 2.486 18 Q HA 0.245 4.655 4.340 0.118 0.000 0.274 18 Q C 0.213 176.339 176.000 0.210 0.000 1.076 18 Q CA -1.715 54.154 55.803 0.110 0.000 0.872 18 Q CB 3.471 32.233 28.738 0.039 0.000 1.383 18 Q HN -0.433 7.828 8.270 -0.014 0.000 0.478 19 G N -1.056 107.838 108.800 0.157 0.000 2.547 19 G HA2 -0.401 3.633 3.960 0.123 0.000 0.271 19 G HA3 -0.401 3.664 3.960 0.176 0.000 0.271 19 G C -1.754 173.260 174.900 0.189 0.000 1.209 19 G CA 0.353 45.551 45.100 0.164 0.000 0.959 19 G HN 0.040 8.398 8.290 0.114 0.000 0.563 20 H N 2.437 121.560 119.070 0.089 0.000 2.771 20 H HA 0.064 4.597 4.556 -0.038 0.000 0.364 20 H C -0.568 174.751 175.328 -0.015 0.000 1.133 20 H CA 0.555 56.591 56.048 -0.020 0.000 1.423 20 H CB 0.622 30.304 29.762 -0.133 0.000 1.425 20 H HN -0.034 8.415 8.280 0.283 0.000 0.606 21 S N 2.558 118.026 115.700 -0.387 0.000 2.546 21 S HA 0.570 5.047 4.470 -0.326 -0.203 0.274 21 S C -1.312 172.954 174.600 -0.557 0.000 1.121 21 S CA -0.938 57.031 58.200 -0.385 0.000 0.887 21 S CB 3.633 66.707 63.200 -0.211 0.000 1.094 21 S HN -0.100 7.657 8.310 -0.921 0.000 0.474 22 Q N 2.148 121.601 119.800 -0.579 0.000 2.263 22 Q HA 0.347 4.285 4.340 -0.669 0.000 0.262 22 Q C -1.693 173.800 176.000 -0.845 0.000 0.984 22 Q CA -0.296 55.124 55.803 -0.637 0.000 0.813 22 Q CB 4.769 33.274 28.738 -0.388 0.000 1.299 22 Q HN 0.780 8.616 8.270 -0.548 0.105 0.428 23 S N 2.252 117.336 115.700 -1.028 0.000 2.509 23 S HA 0.940 5.177 4.470 -0.738 -0.210 0.297 23 S C -0.631 173.423 174.600 -0.911 0.000 1.118 23 S CA -1.608 56.059 58.200 -0.888 0.000 1.074 23 S CB 1.813 64.568 63.200 -0.741 0.000 1.038 23 S HN 0.197 7.968 8.310 -0.898 0.000 0.498 24 F N 2.972 122.756 119.950 -0.277 0.000 2.499 24 F HA 0.337 4.844 4.527 -0.033 0.000 0.333 24 F C -0.313 175.479 175.800 -0.013 0.000 1.138 24 F CA -0.500 57.438 58.000 -0.104 0.000 0.945 24 F CB 2.531 41.525 39.000 -0.011 0.000 1.181 24 F HN 0.397 8.527 8.300 -0.284 0.000 0.435 25 E N 2.794 123.119 120.200 0.208 0.000 2.216 25 E HA -0.069 4.368 4.350 0.144 0.000 0.192 25 E C -0.502 176.254 176.600 0.261 0.000 0.973 25 E CA 1.759 58.263 56.400 0.174 0.000 0.851 25 E CB 1.179 30.915 29.700 0.060 0.000 0.804 25 E HN 0.537 8.989 8.360 0.153 0.000 0.477 26 E N -2.654 117.746 120.200 0.333 0.000 2.264 26 E HA 0.048 4.561 4.350 0.272 0.000 0.260 26 E C -1.056 175.777 176.600 0.388 0.000 0.961 26 E CA -2.153 54.429 56.400 0.305 0.000 0.834 26 E CB 1.299 31.128 29.700 0.216 0.000 1.230 26 E HN -0.491 8.070 8.360 0.335 0.000 0.412 27 T N 2.128 116.849 114.554 0.278 0.000 2.793 27 T HA -0.079 4.440 4.350 0.282 0.000 0.289 27 T C -0.294 174.588 174.700 0.303 0.000 0.956 27 T CA 1.580 63.838 62.100 0.263 0.000 1.177 27 T CB 0.305 69.261 68.868 0.146 0.000 0.897 27 T HN 0.008 8.384 8.240 0.228 0.000 0.533 28 T N 6.325 121.065 114.554 0.311 0.000 2.928 28 T HA 0.248 4.717 4.350 0.197 0.000 0.284 28 T C 0.036 174.819 174.700 0.139 0.000 1.008 28 T CA -0.248 61.957 62.100 0.174 0.000 1.057 28 T CB 2.461 71.265 68.868 -0.106 0.000 1.018 28 T HN -0.456 7.999 8.240 0.358 0.000 0.493 29 S N 1.943 117.637 115.700 -0.011 0.000 2.613 29 S HA -0.007 4.054 4.470 -0.681 0.000 0.235 29 S C -1.058 173.394 174.600 -0.246 0.000 1.073 29 S CA 1.308 59.331 58.200 -0.296 0.000 0.899 29 S CB 1.121 64.195 63.200 -0.210 0.000 0.818 29 S HN 0.334 8.664 8.310 0.034 0.000 0.484 30 Q N -0.822 118.922 119.800 -0.093 0.000 2.347 30 Q HA 0.608 5.081 4.340 -0.077 -0.179 0.271 30 Q C -1.212 174.807 176.000 0.031 0.000 1.064 30 Q CA -1.718 54.059 55.803 -0.044 0.000 0.800 30 Q CB 3.197 31.924 28.738 -0.017 0.000 1.304 30 Q HN -0.697 7.553 8.270 -0.033 0.000 0.438 31 I N 1.999 122.598 120.570 0.048 0.000 2.532 31 I HA 0.106 4.421 4.170 0.241 0.000 0.292 31 I C 0.286 176.546 176.117 0.240 0.000 1.014 31 I CA -2.798 58.605 61.300 0.172 0.000 1.340 31 I CB 0.622 38.682 38.000 0.101 0.000 1.422 31 I HN -0.161 8.057 8.210 0.014 0.000 0.528 32 D N 8.223 128.847 120.400 0.374 0.000 2.433 32 D HA -0.237 4.507 4.640 0.173 0.000 0.274 32 D C -0.135 176.293 176.300 0.215 0.000 1.344 32 D CA 1.972 56.123 54.000 0.252 0.000 0.989 32 D CB -0.450 40.467 40.800 0.194 0.000 1.116 32 D HN 0.210 9.037 8.370 0.534 -0.137 0.533 33 D N 3.066 123.538 120.400 0.120 0.000 2.811 33 D HA -0.399 4.272 4.640 0.052 0.000 0.231 33 D C -0.740 175.611 176.300 0.085 0.000 1.157 33 D CA 1.689 55.736 54.000 0.078 0.000 0.716 33 D CB -0.693 40.135 40.800 0.046 0.000 1.077 33 D HN 0.211 8.642 8.370 0.101 0.000 0.428 34 S N -7.091 108.661 115.700 0.088 0.000 3.521 34 S HA -0.554 3.913 4.470 -0.005 0.000 0.362 34 S C -0.309 174.277 174.600 -0.024 0.000 1.044 34 S CA 1.169 59.377 58.200 0.014 0.000 1.091 34 S CB -1.096 62.095 63.200 -0.014 0.000 0.908 34 S HN 0.063 8.310 8.310 0.107 0.127 0.473 35 F N 0.031 119.968 119.950 -0.022 0.000 2.571 35 F HA -0.076 4.407 4.527 -0.074 0.000 0.390 35 F C 0.144 175.913 175.800 -0.052 0.000 1.043 35 F CA -0.405 57.564 58.000 -0.052 0.000 1.164 35 F CB 0.350 39.304 39.000 -0.076 0.000 1.049 35 F HN -0.620 7.771 8.300 0.349 0.118 0.552 36 S N 4.747 120.311 115.700 -0.228 0.000 2.563 36 S HA -0.199 3.970 4.470 -0.501 0.000 0.269 36 S C -0.415 173.934 174.600 -0.418 0.000 1.364 36 S CA 1.180 59.161 58.200 -0.365 0.000 1.010 36 S CB 0.912 64.000 63.200 -0.186 0.000 0.877 36 S HN -0.046 8.231 8.310 -0.054 0.000 0.549 37 T N 3.061 117.328 114.554 -0.478 0.000 3.143 37 T HA 0.264 4.772 4.350 0.047 -0.130 0.312 37 T C -0.839 173.769 174.700 -0.153 0.000 0.986 37 T CA -0.083 61.883 62.100 -0.223 0.000 1.024 37 T CB 2.096 70.846 68.868 -0.198 0.000 1.030 37 T HN 0.238 8.107 8.240 -0.619 0.000 0.448 38 K N 4.260 124.668 120.400 0.014 0.000 2.166 38 K HA 0.048 4.335 4.320 -0.055 0.000 0.201 38 K C -0.541 176.100 176.600 0.068 0.000 1.052 38 K CA 1.726 58.015 56.287 0.004 0.000 0.969 38 K CB 1.431 33.931 32.500 0.000 0.000 0.761 38 K HN 0.114 8.422 8.250 0.098 0.000 0.459 39 S N -4.737 111.058 115.700 0.158 0.000 2.568 39 S HA 0.474 5.035 4.470 0.151 0.000 0.293 39 S C -1.796 173.098 174.600 0.489 0.000 1.089 39 S CA -1.389 56.924 58.200 0.188 0.000 0.945 39 S CB 3.193 66.315 63.200 -0.130 0.000 1.077 39 S HN -0.680 7.762 8.310 0.219 0.000 0.485 40 C N -2.951 116.680 119.300 0.552 0.000 3.236 40 C HA 1.000 6.105 4.460 0.806 -0.161 0.312 40 C C -1.885 173.534 174.990 0.715 0.000 1.374 40 C CA -2.606 56.799 59.018 0.646 0.000 1.455 40 C CB 4.800 32.772 27.740 0.388 0.000 1.834 40 C HN 0.304 8.823 8.230 0.481 0.000 0.460 41 R N 0.679 121.526 120.500 0.577 0.000 2.539 41 R HA 0.358 4.963 4.340 0.442 0.000 0.295 41 R C -1.656 174.795 176.300 0.252 0.000 1.138 41 R CA -0.805 55.549 56.100 0.422 0.000 0.936 41 R CB 3.167 33.675 30.300 0.347 0.000 1.182 41 R HN 0.525 8.989 8.270 0.485 0.097 0.459 42 V N 6.575 126.652 119.914 0.271 0.000 2.607 42 V HA 0.266 4.436 4.120 0.083 0.000 0.289 42 V C -0.754 175.457 176.094 0.196 0.000 1.053 42 V CA -0.756 61.676 62.300 0.219 0.000 0.996 42 V CB 1.012 33.047 31.823 0.353 0.000 0.995 42 V HN 0.004 8.411 8.190 0.362 0.000 0.476 43 S N 6.752 122.573 115.700 0.201 0.000 2.680 43 S HA 0.083 4.650 4.470 0.162 0.000 0.262 43 S C -1.560 173.174 174.600 0.223 0.000 1.138 43 S CA 0.215 58.518 58.200 0.172 0.000 1.072 43 S CB 1.319 64.581 63.200 0.103 0.000 1.097 43 S HN 0.355 8.801 8.310 0.227 0.000 0.468 44 G N 4.257 113.195 108.800 0.231 0.000 2.828 44 G HA2 -0.360 3.723 3.960 0.206 0.000 0.262 44 G HA3 -0.360 3.980 3.960 0.214 -0.252 0.262 44 G C -1.571 173.573 174.900 0.407 0.000 1.033 44 G CA 0.126 45.378 45.100 0.253 0.000 1.248 44 G HN -0.166 8.398 8.290 0.204 -0.151 0.551 45 G N 0.495 109.499 108.800 0.341 0.000 2.699 45 G HA2 -0.388 3.685 3.960 0.187 0.000 0.686 45 G HA3 -0.388 3.986 3.960 0.455 -0.141 0.686 45 G C -1.194 173.917 174.900 0.352 0.000 1.301 45 G CA -0.589 44.708 45.100 0.328 0.000 0.816 45 G HN -0.440 8.002 8.290 0.254 0.000 0.595 46 S N -0.006 115.800 115.700 0.178 0.000 2.645 46 S HA 0.372 5.208 4.470 0.328 -0.170 0.266 46 S C -0.844 173.839 174.600 0.138 0.000 1.258 46 S CA 0.098 58.419 58.200 0.203 0.000 0.990 46 S CB 2.142 65.392 63.200 0.082 0.000 0.967 46 S HN -0.285 8.062 8.310 0.062 0.000 0.556 47 W N -1.718 119.635 121.300 0.090 0.000 2.957 47 W HA 0.323 5.219 4.660 0.117 -0.165 0.336 47 W C -0.449 176.024 176.519 -0.076 0.000 1.087 47 W CA -0.552 56.831 57.345 0.063 0.000 1.235 47 W CB 3.525 33.039 29.460 0.091 0.000 1.399 47 W HN -0.076 8.308 8.180 0.340 0.000 0.480 48 V N 4.274 124.213 119.914 0.042 0.000 2.427 48 V HA 0.156 4.305 4.120 -0.234 -0.169 0.286 48 V C -1.319 174.541 176.094 -0.391 0.000 1.034 48 V CA -0.842 61.314 62.300 -0.240 0.000 0.893 48 V CB 1.666 33.278 31.823 -0.353 0.000 0.982 48 V HN 0.164 8.386 8.190 0.053 0.000 0.452 49 V N 2.622 122.208 119.914 -0.546 0.000 2.378 49 V HA 0.668 4.774 4.120 -0.312 -0.173 0.288 49 V C -0.736 175.115 176.094 -0.405 0.000 1.016 49 V CA -2.236 59.740 62.300 -0.539 0.000 0.840 49 V CB 1.464 32.585 31.823 -1.169 0.000 0.994 49 V HN 0.097 7.894 8.190 -0.470 0.110 0.431 50 Y N 6.052 126.390 120.300 0.063 0.000 2.330 50 Y HA 0.615 5.434 4.550 0.084 -0.219 0.336 50 Y C 1.093 177.096 175.900 0.171 0.000 1.036 50 Y CA -1.893 56.267 58.100 0.101 0.000 1.125 50 Y CB 1.716 40.215 38.460 0.065 0.000 1.194 50 Y HN -0.025 8.386 8.280 0.220 0.000 0.469 51 D N 1.774 122.387 120.400 0.354 0.000 2.310 51 D HA -0.096 4.957 4.640 0.287 -0.241 0.212 51 D C 0.175 176.570 176.300 0.158 0.000 0.965 51 D CA 1.796 55.958 54.000 0.270 0.000 0.879 51 D CB 0.450 41.405 40.800 0.258 0.000 0.921 51 D HN -0.226 8.359 8.370 0.359 0.000 0.510 52 G N -1.578 107.312 108.800 0.149 0.000 2.471 52 G HA2 0.232 4.217 3.960 0.042 0.000 0.332 52 G HA3 0.232 4.297 3.960 0.050 -0.075 0.332 52 G C -2.086 172.811 174.900 -0.006 0.000 1.176 52 G CA -1.534 43.602 45.100 0.060 0.000 0.949 52 G HN -0.857 7.506 8.290 0.214 0.055 0.488 53 E N -0.347 119.815 120.200 -0.062 0.000 2.374 53 E HA -0.088 4.152 4.350 -0.183 0.000 0.260 53 E C 0.239 176.695 176.600 -0.240 0.000 1.101 53 E CA 0.394 56.703 56.400 -0.151 0.000 0.907 53 E CB 1.533 31.167 29.700 -0.110 0.000 1.014 53 E HN 0.055 8.392 8.360 -0.039 0.000 0.427 54 N N -0.768 117.669 118.700 -0.437 0.000 2.754 54 N HA -0.355 3.956 4.740 -0.715 0.000 0.248 54 N C -1.525 173.730 175.510 -0.426 0.000 1.093 54 N CA 1.014 53.775 53.050 -0.482 0.000 0.699 54 N CB -0.887 37.503 38.487 -0.162 0.000 1.016 54 N HN 0.417 8.503 8.380 -0.489 0.000 0.552 55 F N -9.801 109.933 119.950 -0.361 0.000 3.067 55 F HA -0.309 3.413 4.527 -1.342 0.000 0.279 55 F C 0.241 175.701 175.800 -0.567 0.000 0.945 55 F CA 0.613 58.070 58.000 -0.906 0.000 0.948 55 F CB -2.559 35.832 39.000 -1.014 0.000 0.898 55 F HN -0.668 7.007 8.300 -1.017 0.015 0.746 56 T N -4.848 109.615 114.554 -0.151 0.000 2.952 56 T HA 0.264 4.595 4.350 -0.032 0.000 0.286 56 T C -0.337 174.396 174.700 0.054 0.000 1.024 56 T CA -1.663 60.417 62.100 -0.034 0.000 1.029 56 T CB 2.845 71.694 68.868 -0.032 0.000 1.094 56 T HN -0.851 7.285 8.240 -0.163 0.006 0.515 57 G N 1.367 110.198 108.800 0.052 0.000 2.512 57 G HA2 -0.410 3.576 3.960 0.043 0.000 0.240 57 G HA3 -0.410 3.600 3.960 0.083 0.000 0.240 57 G C -0.932 174.004 174.900 0.060 0.000 1.246 57 G CA -0.125 45.014 45.100 0.065 0.000 0.919 57 G HN -0.011 8.296 8.290 0.028 0.000 0.577 58 N N 3.365 122.081 118.700 0.028 0.000 2.513 58 N HA 0.139 4.789 4.740 -0.149 0.000 0.274 58 N C -0.917 174.392 175.510 -0.335 0.000 1.189 58 N CA 0.012 52.961 53.050 -0.168 0.000 0.975 58 N CB 1.082 39.457 38.487 -0.187 0.000 1.157 58 N HN -0.026 8.634 8.380 0.076 -0.234 0.465 59 Q N -1.532 117.909 119.800 -0.600 0.000 2.337 59 Q HA 0.372 4.452 4.340 -0.673 -0.144 0.270 59 Q C -1.614 173.857 176.000 -0.882 0.000 1.043 59 Q CA -1.101 54.306 55.803 -0.660 0.000 0.794 59 Q CB 3.007 31.565 28.738 -0.301 0.000 1.281 59 Q HN 0.095 8.036 8.270 -0.549 0.000 0.446 60 Y N 1.757 121.880 120.300 -0.296 0.000 2.349 60 Y HA 0.226 4.684 4.550 -0.152 0.000 0.324 60 Y C -0.691 175.050 175.900 -0.265 0.000 1.005 60 Y CA -1.589 56.376 58.100 -0.225 0.000 1.240 60 Y CB 1.107 39.455 38.460 -0.188 0.000 1.117 60 Y HN 0.020 8.019 8.280 -0.468 0.000 0.463 61 V N -0.164 119.705 119.914 -0.075 0.000 3.319 61 V HA 0.353 4.610 4.120 -0.084 -0.187 0.303 61 V C -0.910 175.163 176.094 -0.034 0.000 1.094 61 V CA -0.884 61.380 62.300 -0.060 0.000 1.106 61 V CB 1.097 32.899 31.823 -0.035 0.000 1.099 61 V HN 0.101 8.254 8.190 -0.063 0.000 0.476 62 L N 1.196 122.438 121.223 0.031 0.000 2.476 62 L HA 0.280 4.595 4.340 -0.041 0.000 0.269 62 L C -1.007 175.995 176.870 0.219 0.000 0.965 62 L CA -1.157 53.710 54.840 0.045 0.000 0.845 62 L CB 2.301 44.343 42.059 -0.028 0.000 1.259 62 L HN -0.507 7.772 8.230 0.081 0.000 0.403 63 E N 2.405 122.775 120.200 0.283 0.000 2.397 63 E HA -0.019 4.457 4.350 0.211 0.000 0.254 63 E C 0.180 176.972 176.600 0.320 0.000 1.231 63 E CA -0.479 56.082 56.400 0.269 0.000 0.954 63 E CB 0.934 30.765 29.700 0.217 0.000 1.024 63 E HN -0.305 8.236 8.360 0.300 0.000 0.481 64 E N 1.046 121.381 120.200 0.224 0.000 2.265 64 E HA -0.314 4.186 4.350 0.249 0.000 0.272 64 E C -0.487 176.185 176.600 0.121 0.000 1.067 64 E CA 1.004 57.522 56.400 0.198 0.000 0.900 64 E CB -0.188 29.608 29.700 0.159 0.000 1.017 64 E HN 0.245 8.714 8.360 0.183 0.000 0.431 65 G N 4.557 113.422 108.800 0.109 0.000 2.336 65 G HA2 -0.083 3.922 3.960 0.074 0.000 0.286 65 G HA3 -0.083 3.762 3.960 -0.191 0.000 0.286 65 G C -3.244 171.658 174.900 0.004 0.000 1.269 65 G CA 0.020 45.112 45.100 -0.014 0.000 0.873 65 G HN -0.450 7.951 8.290 0.185 0.000 0.494 66 H N -2.088 116.869 119.070 -0.190 0.000 2.638 66 H HA 0.347 4.961 4.556 0.098 0.000 0.317 66 H C -1.449 173.877 175.328 -0.003 0.000 1.006 66 H CA -1.781 54.256 56.048 -0.018 0.000 1.222 66 H CB 1.266 31.004 29.762 -0.040 0.000 1.419 66 H HN 0.038 8.072 8.280 -0.410 0.000 0.489 67 Y N 4.911 125.409 120.300 0.330 0.000 2.504 67 Y HA 0.204 4.774 4.550 0.034 0.000 0.339 67 Y C -1.071 174.860 175.900 0.053 0.000 0.974 67 Y CA -1.919 56.276 58.100 0.158 0.000 1.232 67 Y CB 0.281 38.820 38.460 0.132 0.000 1.108 67 Y HN -0.038 8.608 8.280 0.610 0.000 0.509 68 P HA -0.167 3.413 4.420 -1.400 0.000 0.219 68 P C -1.159 175.963 177.300 -0.297 0.000 1.150 68 P CA 1.185 63.984 63.100 -0.502 0.000 0.814 68 P CB 0.607 32.167 31.700 -0.234 0.000 0.787 69 C N -8.623 110.632 119.300 -0.074 0.000 3.259 69 C HA 0.246 4.665 4.460 -0.068 0.000 0.328 69 C C 0.011 175.022 174.990 0.035 0.000 1.425 69 C CA -3.176 55.821 59.018 -0.035 0.000 1.465 69 C CB 3.772 31.490 27.740 -0.036 0.000 1.890 69 C HN -0.866 7.346 8.230 0.008 0.022 0.450 70 L N 0.816 122.044 121.223 0.009 0.000 2.049 70 L HA -0.167 4.185 4.340 0.019 0.000 0.203 70 L C 2.055 178.925 176.870 0.001 0.000 1.074 70 L CA 2.658 57.500 54.840 0.003 0.000 0.749 70 L CB -0.141 41.900 42.059 -0.029 0.000 0.907 70 L HN 0.350 8.572 8.230 -0.013 0.000 0.439 71 S N -0.061 115.638 115.700 -0.000 0.000 2.393 71 S HA -0.417 4.049 4.470 -0.008 0.000 0.235 71 S C 1.649 176.271 174.600 0.036 0.000 1.061 71 S CA 3.366 61.570 58.200 0.006 0.000 1.129 71 S CB -0.410 62.793 63.200 0.005 0.000 1.011 71 S HN -0.004 8.301 8.310 -0.008 0.000 0.436 72 A N -0.446 122.420 122.820 0.076 0.000 1.948 72 A HA -0.241 4.142 4.320 0.106 0.000 0.220 72 A C 2.114 179.822 177.584 0.208 0.000 1.177 72 A CA 2.460 54.587 52.037 0.150 0.000 0.636 72 A CB -0.522 18.591 19.000 0.190 0.000 0.815 72 A HN -0.658 7.530 8.150 0.064 0.000 0.449 73 M N -4.313 115.341 119.600 0.090 0.000 2.288 73 M HA -0.147 4.137 4.480 -0.327 0.000 0.266 73 M C 1.323 177.569 176.300 -0.091 0.000 1.072 73 M CA 1.602 56.791 55.300 -0.184 0.000 1.132 73 M CB 0.843 33.233 32.600 -0.351 0.000 1.386 73 M HN -0.134 8.074 8.290 0.084 0.132 0.432 74 G N -2.938 105.837 108.800 -0.042 0.000 2.339 74 G HA2 -0.252 3.752 3.960 -0.005 0.000 0.209 74 G HA3 -0.252 3.700 3.960 -0.013 0.000 0.209 74 G C -0.433 174.413 174.900 -0.091 0.000 1.015 74 G CA -0.281 44.800 45.100 -0.032 0.000 0.635 74 G HN 0.221 8.361 8.290 -0.023 0.137 0.499 75 C N 3.754 122.948 119.300 -0.176 0.000 2.597 75 C HA -0.048 4.093 4.460 -0.531 0.000 0.412 75 C C -0.881 174.004 174.990 -0.176 0.000 1.348 75 C CA -0.821 58.012 59.018 -0.307 0.000 1.769 75 C CB 0.039 27.628 27.740 -0.251 0.000 2.641 75 C HN 0.018 8.079 8.230 -0.157 0.074 0.612 76 P HA 0.174 4.553 4.420 -0.068 0.000 0.272 76 P C -2.054 175.192 177.300 -0.090 0.000 1.240 76 P CA -1.327 61.714 63.100 -0.097 0.000 0.791 76 P CB -0.022 31.634 31.700 -0.073 0.000 0.978 77 P HA -0.118 4.264 4.420 -0.064 0.000 0.264 77 P C -0.700 176.561 177.300 -0.065 0.000 1.537 77 P CA 0.255 63.319 63.100 -0.059 0.000 1.189 77 P CB -1.692 29.984 31.700 -0.040 0.000 1.687 78 G N 3.153 111.899 108.800 -0.090 0.000 2.321 78 G HA2 -0.239 3.661 3.960 -0.101 0.000 0.177 78 G HA3 -0.239 3.679 3.960 -0.070 0.000 0.177 78 G C -1.678 173.150 174.900 -0.119 0.000 1.072 78 G CA -0.212 44.831 45.100 -0.094 0.000 0.768 78 G HN -0.088 8.137 8.290 -0.108 0.000 0.481 79 A N -0.090 122.622 122.820 -0.179 0.000 2.312 79 A HA 0.470 4.717 4.320 -0.123 0.000 0.326 79 A C -1.785 175.566 177.584 -0.388 0.000 1.172 79 A CA -0.594 51.318 52.037 -0.208 0.000 0.821 79 A CB 1.961 20.852 19.000 -0.182 0.000 1.166 79 A HN -0.275 7.758 8.150 -0.194 0.000 0.493 80 T N 3.504 117.882 114.554 -0.293 0.000 2.864 80 T HA 0.310 4.277 4.350 -0.639 0.000 0.299 80 T C -1.258 173.333 174.700 -0.182 0.000 1.011 80 T CA -1.397 60.477 62.100 -0.377 0.000 0.975 80 T CB 1.718 70.463 68.868 -0.206 0.000 0.962 80 T HN 0.152 8.316 8.240 -0.126 0.000 0.448 81 F N 6.754 126.630 119.950 -0.123 0.000 2.456 81 F HA 0.037 4.695 4.527 -0.003 -0.132 0.358 81 F C -0.204 175.537 175.800 -0.098 0.000 1.095 81 F CA -1.843 56.110 58.000 -0.080 0.000 1.216 81 F CB -0.187 38.752 39.000 -0.102 0.000 1.125 81 F HN 0.714 8.401 8.300 -1.021 0.000 0.549 82 K N 0.471 120.960 120.400 0.148 0.000 2.387 82 K HA 0.207 4.531 4.320 0.006 0.000 0.197 82 K C -0.540 176.051 176.600 -0.015 0.000 1.127 82 K CA 0.431 56.739 56.287 0.034 0.000 0.950 82 K CB 2.607 35.113 32.500 0.010 0.000 1.017 82 K HN 0.807 9.189 8.250 0.221 0.000 0.519 83 S N -2.600 113.127 115.700 0.046 0.000 2.599 83 S HA 0.628 5.020 4.470 -0.119 0.007 0.287 83 S C -1.796 172.955 174.600 0.253 0.000 1.105 83 S CA -1.324 56.868 58.200 -0.013 0.000 0.899 83 S CB 3.392 66.367 63.200 -0.375 0.000 1.100 83 S HN -0.588 7.821 8.310 0.165 0.000 0.482 84 L N -1.935 119.462 121.223 0.290 0.000 2.371 84 L HA 0.954 5.732 4.340 0.361 -0.221 0.262 84 L C -0.518 176.675 176.870 0.538 0.000 1.006 84 L CA -1.162 53.910 54.840 0.387 0.000 0.818 84 L CB 3.982 46.174 42.059 0.222 0.000 1.354 84 L HN 0.403 8.636 8.230 0.215 0.126 0.415 85 R N 0.443 121.179 120.500 0.393 0.000 2.575 85 R HA 0.268 4.669 4.340 0.100 0.000 0.292 85 R C -1.656 174.490 176.300 -0.257 0.000 1.246 85 R CA -1.410 54.759 56.100 0.114 0.000 0.973 85 R CB 3.259 33.642 30.300 0.139 0.000 1.187 85 R HN -0.020 8.470 8.270 0.367 0.000 0.478 86 F N 8.701 128.176 119.950 -0.792 0.000 2.541 86 F HA -0.019 2.955 4.527 -2.588 0.000 0.378 86 F C -1.217 174.149 175.800 -0.724 0.000 1.068 86 F CA -0.862 56.273 58.000 -1.442 0.000 1.199 86 F CB 0.264 38.550 39.000 -1.190 0.000 1.091 86 F HN -0.042 8.106 8.300 -0.255 0.000 0.555 87 I N 9.444 129.498 120.570 -0.861 0.000 2.312 87 I HA 0.081 3.844 4.170 -0.679 0.000 0.290 87 I C -0.165 175.454 176.117 -0.831 0.000 1.008 87 I CA -0.907 59.972 61.300 -0.702 0.000 1.226 87 I CB 0.362 38.169 38.000 -0.321 0.000 1.371 87 I HN 0.852 8.544 8.210 -0.716 0.088 0.468 88 S N 7.063 122.232 115.700 -0.886 0.000 2.603 88 S HA -0.219 3.901 4.470 -0.583 0.000 0.229 88 S C 0.890 175.361 174.600 -0.215 0.000 0.972 88 S CA 0.712 58.574 58.200 -0.563 0.000 0.935 88 S CB -0.210 62.733 63.200 -0.428 0.000 0.769 88 S HN 0.581 8.405 8.310 -0.810 0.000 0.536 89 G N 1.580 110.266 108.800 -0.190 0.000 2.713 89 G HA2 -0.315 3.593 3.960 -0.086 0.000 0.368 89 G HA3 -0.315 3.626 3.960 -0.031 0.000 0.368 89 G C -1.871 172.993 174.900 -0.060 0.000 1.095 89 G CA 0.619 45.669 45.100 -0.083 0.000 0.935 89 G HN 0.128 8.139 8.290 -0.269 0.117 0.696 90 P HA 0.165 4.577 4.420 -0.013 0.000 0.271 90 P C -1.472 175.815 177.300 -0.022 0.000 1.216 90 P CA -0.233 62.861 63.100 -0.011 0.000 0.776 90 P CB 1.249 32.958 31.700 0.016 0.000 0.881 91 S N 0.455 116.142 115.700 -0.021 0.000 2.619 91 S HA 0.252 4.711 4.470 -0.020 0.000 0.280 91 S C 0.958 175.551 174.600 -0.013 0.000 1.150 91 S CA -0.695 57.491 58.200 -0.024 0.000 0.978 91 S CB 2.308 65.483 63.200 -0.042 0.000 1.041 91 S HN -0.113 8.187 8.310 -0.017 0.000 0.485 92 S N 5.728 121.424 115.700 -0.006 0.000 2.348 92 S HA -0.097 4.373 4.470 0.001 0.000 0.221 92 S C 0.802 175.398 174.600 -0.006 0.000 1.033 92 S CA 0.779 58.978 58.200 -0.002 0.000 1.010 92 S CB 0.384 63.586 63.200 0.003 0.000 0.891 92 S HN 0.610 8.918 8.310 -0.003 0.000 0.442 93 G N 0.000 108.794 108.800 -0.010 0.000 5.446 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 93 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 93 G HN 0.000 8.284 8.290 -0.010 0.000 0.925