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 1wfl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPSS SQSEEKAPEL PKPKKNRCFM CRKKVGLTGF DCRCGNLFCG DATA SEQUENCE LHRYSDKHNC PYDYKAEASG PSSG 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 0.000 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 1 G C 0.000 174.899 174.900 -0.001 0.000 0.000 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 2 S N 1.154 116.853 115.700 -0.001 0.000 2.552 2 S HA 0.085 4.555 4.470 -0.001 0.000 0.272 2 S C 0.165 174.764 174.600 -0.001 0.000 1.150 2 S CA -0.698 57.502 58.200 -0.001 0.000 0.849 2 S CB 2.018 65.218 63.200 -0.001 0.000 1.113 2 S HN -0.024 8.285 8.310 -0.001 0.000 0.458 3 S N 1.560 117.260 115.700 -0.001 0.000 2.406 3 S HA -0.064 4.406 4.470 -0.001 0.000 0.224 3 S C 0.554 175.153 174.600 -0.001 0.000 1.030 3 S CA -0.009 58.191 58.200 -0.001 0.000 0.958 3 S CB 0.191 63.390 63.200 -0.001 0.000 0.811 3 S HN 0.283 8.593 8.310 -0.001 0.000 0.489 4 G N 3.328 112.128 108.800 -0.001 0.000 2.330 4 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.239 4 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.239 4 G C -0.833 174.066 174.900 -0.001 0.000 0.818 4 G CA 0.294 45.393 45.100 -0.001 0.000 1.189 4 G HN -0.036 8.253 8.290 -0.001 0.000 0.337 5 S N 1.517 117.216 115.700 -0.001 0.000 2.669 5 S HA 0.224 4.694 4.470 -0.001 0.000 0.315 5 S C -0.624 173.975 174.600 -0.001 0.000 1.106 5 S CA -0.060 58.140 58.200 -0.001 0.000 1.107 5 S CB 0.637 63.837 63.200 -0.001 0.000 0.990 5 S HN 0.001 8.311 8.310 -0.001 0.000 0.471 6 S N 4.222 119.921 115.700 -0.001 0.000 2.607 6 S HA 0.239 4.709 4.470 -0.001 0.000 0.273 6 S C -0.389 174.210 174.600 -0.001 0.000 1.148 6 S CA -0.138 58.061 58.200 -0.001 0.000 0.833 6 S CB 0.925 64.124 63.200 -0.001 0.000 1.130 6 S HN 0.083 8.392 8.310 -0.001 0.000 0.470 7 G N 1.800 110.600 108.800 -0.001 0.000 2.474 7 G HA2 -0.001 4.059 3.960 -0.001 0.000 0.233 7 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.233 7 G C -1.879 173.021 174.900 -0.001 0.000 1.278 7 G CA -0.483 44.616 45.100 -0.001 0.000 0.861 7 G HN -0.023 8.267 8.290 -0.001 0.000 0.567 8 P HA 0.073 4.492 4.420 -0.001 0.000 0.271 8 P C -0.758 176.542 177.300 -0.001 0.000 1.218 8 P CA -0.868 62.231 63.100 -0.001 0.000 0.780 8 P CB 1.599 33.298 31.700 -0.001 0.000 0.901 9 S N -0.619 115.080 115.700 -0.001 0.000 2.425 9 S HA -0.155 4.315 4.470 -0.001 0.000 0.225 9 S C 0.611 175.210 174.600 -0.001 0.000 1.024 9 S CA 1.560 59.760 58.200 -0.001 0.000 0.951 9 S CB -0.026 63.174 63.200 -0.001 0.000 0.796 9 S HN -0.030 8.280 8.310 -0.001 0.000 0.498 10 S N 1.000 116.699 115.700 -0.001 0.000 2.489 10 S HA 0.088 4.558 4.470 -0.001 0.000 0.277 10 S C -0.914 173.686 174.600 -0.001 0.000 1.230 10 S CA 0.173 58.373 58.200 -0.001 0.000 1.053 10 S CB 0.340 63.540 63.200 -0.001 0.000 0.955 10 S HN -0.500 7.809 8.310 -0.001 0.000 0.488 11 S N 6.064 121.764 115.700 -0.001 0.000 2.619 11 S HA 0.220 4.689 4.470 -0.001 0.000 0.280 11 S C -0.750 173.849 174.600 -0.001 0.000 1.150 11 S CA 0.287 58.486 58.200 -0.001 0.000 0.978 11 S CB 1.874 65.073 63.200 -0.001 0.000 1.041 11 S HN 0.228 8.537 8.310 -0.001 0.000 0.485 12 Q N 3.750 123.549 119.800 -0.001 0.000 2.215 12 Q HA 0.219 4.558 4.340 -0.001 0.000 0.337 12 Q C -1.289 174.710 176.000 -0.002 0.000 0.887 12 Q CA -0.380 55.422 55.803 -0.001 0.000 1.134 12 Q CB 0.361 29.098 28.738 -0.001 0.000 1.303 12 Q HN 0.114 8.383 8.270 -0.001 0.000 0.421 13 S N -0.153 115.546 115.700 -0.002 0.000 2.737 13 S HA 0.252 4.721 4.470 -0.002 0.000 0.269 13 S C -1.188 173.410 174.600 -0.002 0.000 1.150 13 S CA 0.678 58.877 58.200 -0.002 0.000 1.077 13 S CB 0.668 63.867 63.200 -0.002 0.000 1.075 13 S HN -0.328 7.981 8.310 -0.002 0.000 0.476 14 E N 3.590 123.789 120.200 -0.002 0.000 2.647 14 E HA 0.017 4.366 4.350 -0.002 0.000 0.320 14 E C -2.332 174.267 176.600 -0.002 0.000 0.951 14 E CA 0.770 57.169 56.400 -0.002 0.000 0.809 14 E CB 0.914 30.613 29.700 -0.002 0.000 1.295 14 E HN 0.187 8.546 8.360 -0.002 0.000 0.407 15 E N 2.463 122.661 120.200 -0.002 0.000 2.401 15 E HA 0.262 4.611 4.350 -0.002 0.000 0.283 15 E C -1.993 174.605 176.600 -0.003 0.000 1.053 15 E CA -1.043 55.356 56.400 -0.002 0.000 0.842 15 E CB 0.992 30.690 29.700 -0.002 0.000 1.222 15 E HN 0.068 8.427 8.360 -0.003 0.000 0.429 16 K N 1.451 121.849 120.400 -0.003 0.000 2.489 16 K HA 0.389 4.707 4.320 -0.003 0.000 0.278 16 K C -1.923 174.675 176.600 -0.003 0.000 1.000 16 K CA 0.822 57.107 56.287 -0.003 0.000 1.012 16 K CB 0.956 33.454 32.500 -0.003 0.000 0.903 16 K HN 0.531 8.779 8.250 -0.002 0.000 0.485 17 A N 4.316 127.134 122.820 -0.004 0.000 2.498 17 A HA 0.278 4.596 4.320 -0.004 0.000 0.298 17 A C -2.770 174.811 177.584 -0.004 0.000 1.075 17 A CA -1.734 50.301 52.037 -0.004 0.000 0.714 17 A CB 1.321 20.318 19.000 -0.004 0.000 1.299 17 A HN 0.076 8.224 8.150 -0.003 0.000 0.407 18 P HA 0.070 4.487 4.420 -0.005 0.000 0.271 18 P C -0.458 176.839 177.300 -0.006 0.000 1.216 18 P CA -0.567 62.530 63.100 -0.005 0.000 0.771 18 P CB 0.437 32.134 31.700 -0.006 0.000 0.864 19 E N 1.058 121.254 120.200 -0.006 0.000 2.570 19 E HA -0.215 4.132 4.350 -0.006 0.000 0.274 19 E C 0.373 176.969 176.600 -0.007 0.000 1.073 19 E CA 0.023 56.419 56.400 -0.006 0.000 1.005 19 E CB 0.526 30.222 29.700 -0.006 0.000 1.008 19 E HN 0.016 8.373 8.360 -0.005 0.000 0.460 20 L N -0.948 120.271 121.223 -0.007 0.000 2.536 20 L HA 0.029 4.364 4.340 -0.008 0.000 0.294 20 L C -1.311 175.553 176.870 -0.010 0.000 1.257 20 L CA -1.434 53.401 54.840 -0.008 0.000 0.850 20 L CB -1.366 40.688 42.059 -0.008 0.000 1.105 20 L HN 0.064 8.290 8.230 -0.007 0.000 0.517 21 P HA 0.020 4.432 4.420 -0.014 0.000 0.269 21 P C -0.664 176.627 177.300 -0.014 0.000 1.263 21 P CA -0.436 62.655 63.100 -0.014 0.000 0.813 21 P CB -0.086 31.603 31.700 -0.017 0.000 0.868 22 K N 4.997 125.389 120.400 -0.013 0.000 2.455 22 K HA -0.120 4.193 4.320 -0.012 0.000 0.269 22 K C 0.013 176.604 176.600 -0.014 0.000 0.972 22 K CA -0.312 55.967 56.287 -0.013 0.000 0.938 22 K CB -0.651 31.841 32.500 -0.013 0.000 0.931 22 K HN -0.166 8.076 8.250 -0.013 0.000 0.507 23 P HA -0.070 4.346 4.420 -0.007 0.000 0.226 23 P C -1.124 176.168 177.300 -0.012 0.000 1.153 23 P CA 1.559 64.653 63.100 -0.010 0.000 0.777 23 P CB 0.641 32.336 31.700 -0.009 0.000 0.794 24 K N -5.429 114.960 120.400 -0.019 0.000 2.606 24 K HA 0.063 4.368 4.320 -0.025 0.000 0.199 24 K C -0.272 176.314 176.600 -0.022 0.000 1.403 24 K CA 0.080 56.352 56.287 -0.025 0.000 1.011 24 K CB 0.342 32.822 32.500 -0.034 0.000 1.623 24 K HN -0.691 7.494 8.250 -0.018 0.054 0.512 25 K N 1.165 121.554 120.400 -0.019 0.000 3.071 25 K HA -0.310 4.002 4.320 -0.013 0.000 0.262 25 K C -1.471 175.122 176.600 -0.012 0.000 0.977 25 K CA 0.493 56.772 56.287 -0.015 0.000 0.721 25 K CB -2.543 29.948 32.500 -0.014 0.000 1.293 25 K HN 0.339 8.578 8.250 -0.019 0.000 0.475 26 N N -9.413 109.279 118.700 -0.013 0.000 2.701 26 N HA -0.514 4.220 4.740 -0.010 0.000 0.252 26 N C -1.443 174.067 175.510 0.000 0.000 1.002 26 N CA 1.429 54.475 53.050 -0.007 0.000 0.758 26 N CB -1.782 36.703 38.487 -0.003 0.000 0.937 26 N HN 0.161 8.518 8.380 -0.017 0.012 0.538 27 R N -3.351 117.144 120.500 -0.007 0.000 2.744 27 R HA 0.445 4.959 4.340 0.015 -0.166 0.279 27 R C -0.752 175.541 176.300 -0.012 0.000 0.977 27 R CA -1.449 54.650 56.100 -0.001 0.000 0.906 27 R CB 3.785 34.080 30.300 -0.009 0.000 1.197 27 R HN -0.301 7.857 8.270 -0.016 0.102 0.463 28 C N 2.514 121.821 119.300 0.012 0.000 2.674 28 C HA -0.225 4.339 4.460 -0.016 -0.114 0.405 28 C C 1.238 176.185 174.990 -0.071 0.000 1.285 28 C CA 1.743 60.761 59.018 0.000 0.000 1.845 28 C CB 1.236 29.038 27.740 0.103 0.000 2.689 28 C HN 0.332 8.520 8.230 0.036 0.065 0.643 29 F N 7.572 127.263 119.950 -0.431 0.000 2.695 29 F HA 0.172 4.529 4.527 -0.284 0.000 0.303 29 F C -0.986 174.612 175.800 -0.337 0.000 1.091 29 F CA 0.564 58.299 58.000 -0.441 0.000 1.300 29 F CB 0.771 39.377 39.000 -0.657 0.000 1.071 29 F HN 0.942 8.974 8.300 -0.311 0.082 0.578 30 M N 0.982 120.436 119.600 -0.243 0.000 2.777 30 M HA 0.148 4.355 4.480 -0.455 0.000 0.244 30 M C 0.114 176.233 176.300 -0.301 0.000 1.457 30 M CA 0.794 55.929 55.300 -0.274 0.000 1.174 30 M CB 1.232 33.806 32.600 -0.043 0.000 1.321 30 M HN -0.475 7.686 8.290 -0.104 0.067 0.546 31 C N -4.435 114.750 119.300 -0.193 0.000 3.188 31 C HA 0.275 4.666 4.460 -0.115 0.000 0.315 31 C C -0.831 174.134 174.990 -0.042 0.000 1.285 31 C CA -1.030 57.938 59.018 -0.082 0.000 1.729 31 C CB 1.756 29.558 27.740 0.103 0.000 2.257 31 C HN -0.728 7.445 8.230 -0.095 0.000 0.645 32 R N -1.521 118.947 120.500 -0.054 0.000 3.261 32 R HA -0.379 4.175 4.340 -0.051 -0.244 0.257 32 R C -1.427 174.873 176.300 -0.001 0.000 1.014 32 R CA 0.487 56.561 56.100 -0.044 0.000 0.681 32 R CB -2.679 27.581 30.300 -0.067 0.000 1.155 32 R HN -0.093 8.059 8.270 -0.068 0.077 0.424 33 K N -1.484 118.935 120.400 0.032 0.000 2.259 33 K HA 0.145 4.483 4.320 0.030 0.000 0.249 33 K C -0.963 175.662 176.600 0.042 0.000 0.942 33 K CA -2.014 54.300 56.287 0.045 0.000 0.816 33 K CB 3.358 35.903 32.500 0.075 0.000 1.155 33 K HN -0.419 7.908 8.250 0.045 -0.050 0.428 34 K N 7.231 127.651 120.400 0.033 0.000 2.402 34 K HA -0.197 4.264 4.320 0.023 -0.128 0.279 34 K C 0.163 176.788 176.600 0.042 0.000 1.082 34 K CA 1.431 57.735 56.287 0.029 0.000 1.080 34 K CB -1.503 31.011 32.500 0.022 0.000 0.899 34 K HN 0.543 8.811 8.250 0.030 0.000 0.469 35 V N 3.490 123.431 119.914 0.045 0.000 3.307 35 V HA 0.458 4.617 4.120 0.066 0.000 0.244 35 V C 0.630 176.750 176.094 0.044 0.000 1.196 35 V CA -0.626 61.710 62.300 0.059 0.000 1.132 35 V CB 1.692 33.566 31.823 0.084 0.000 0.875 35 V HN -0.159 8.052 8.190 0.035 0.000 0.468 36 G N 0.889 109.706 108.800 0.028 0.000 2.699 36 G HA2 -0.539 3.427 3.960 0.010 0.000 0.351 36 G HA3 -0.539 3.431 3.960 0.016 0.000 0.351 36 G C 0.618 175.529 174.900 0.017 0.000 1.191 36 G CA 2.278 47.389 45.100 0.017 0.000 0.953 36 G HN -0.534 7.771 8.290 0.025 0.000 0.557 37 L N 1.967 123.200 121.223 0.018 0.000 2.179 37 L HA -0.071 4.272 4.340 0.004 0.000 0.208 37 L C 1.668 178.555 176.870 0.029 0.000 1.096 37 L CA 2.066 56.915 54.840 0.014 0.000 0.779 37 L CB 0.204 42.270 42.059 0.011 0.000 0.922 37 L HN 0.018 8.260 8.230 0.019 0.000 0.443 38 T N -2.624 111.959 114.554 0.048 0.000 3.473 38 T HA 0.017 4.414 4.350 0.079 0.000 0.247 38 T C -0.062 174.709 174.700 0.118 0.000 1.010 38 T CA -0.368 61.779 62.100 0.079 0.000 0.940 38 T CB -0.373 68.541 68.868 0.077 0.000 1.068 38 T HN 0.050 8.316 8.240 0.043 0.000 0.604 39 G N 0.287 109.143 108.800 0.094 0.000 2.528 39 G HA2 0.220 4.379 3.960 0.162 0.000 0.289 39 G HA3 0.220 4.223 3.960 0.072 0.000 0.289 39 G C -2.042 172.967 174.900 0.181 0.000 1.192 39 G CA -0.852 44.323 45.100 0.126 0.000 0.921 39 G HN -0.966 7.225 8.290 0.054 0.131 0.512 40 F N 0.048 120.046 119.950 0.079 0.000 2.579 40 F HA 0.227 4.778 4.527 0.040 0.000 0.325 40 F C -1.929 173.942 175.800 0.119 0.000 1.162 40 F CA -0.441 57.614 58.000 0.091 0.000 0.946 40 F CB 4.302 43.376 39.000 0.123 0.000 1.211 40 F HN 0.271 8.690 8.300 0.295 0.058 0.447 41 D N 8.291 128.677 120.400 -0.024 0.000 2.347 41 D HA 0.316 5.209 4.640 0.051 -0.221 0.235 41 D C -0.604 175.729 176.300 0.055 0.000 1.149 41 D CA 0.269 54.270 54.000 0.002 0.000 0.850 41 D CB 0.189 40.920 40.800 -0.116 0.000 1.061 41 D HN 0.004 8.176 8.370 -0.329 0.000 0.487 42 C N 4.471 123.861 119.300 0.149 0.000 2.403 42 C HA 0.190 4.677 4.460 0.044 0.000 0.361 42 C C 1.680 176.522 174.990 -0.247 0.000 1.274 42 C CA -2.011 57.024 59.018 0.028 0.000 2.433 42 C CB 1.444 29.273 27.740 0.148 0.000 2.323 42 C HN 0.558 8.917 8.230 0.215 0.000 0.614 43 R N 2.698 122.893 120.500 -0.508 0.000 2.115 43 R HA -0.177 3.803 4.340 -0.600 0.000 0.230 43 R C 0.461 176.043 176.300 -1.196 0.000 1.111 43 R CA 2.275 57.851 56.100 -0.874 0.000 0.976 43 R CB -0.800 28.750 30.300 -1.249 0.000 0.870 43 R HN 0.629 8.588 8.270 -0.517 0.000 0.445 44 C N -4.798 113.988 119.300 -0.858 0.000 2.485 44 C HA 0.167 4.217 4.460 -0.683 0.000 0.283 44 C C 0.733 175.521 174.990 -0.337 0.000 1.478 44 C CA -0.762 57.940 59.018 -0.527 0.000 1.741 44 C CB -0.935 26.730 27.740 -0.125 0.000 1.675 44 C HN -0.271 7.585 8.230 -0.588 0.021 0.573 45 G N 1.527 110.121 108.800 -0.343 0.000 2.291 45 G HA2 -0.379 3.451 3.960 -0.216 0.000 0.271 45 G HA3 -0.379 3.464 3.960 -0.195 0.000 0.271 45 G C -1.675 173.063 174.900 -0.271 0.000 1.099 45 G CA 0.161 45.116 45.100 -0.241 0.000 0.919 45 G HN -0.134 7.701 8.290 -0.398 0.216 0.496 46 N N -1.800 116.707 118.700 -0.321 0.000 2.629 46 N HA 0.185 4.638 4.740 -0.478 0.000 0.279 46 N C -2.228 173.033 175.510 -0.415 0.000 1.344 46 N CA -1.108 51.604 53.050 -0.563 0.000 0.789 46 N CB 3.842 41.537 38.487 -1.320 0.000 1.508 46 N HN -0.919 7.328 8.380 -0.222 0.000 0.516 47 L N 0.626 121.503 121.223 -0.578 0.000 2.329 47 L HA 0.883 5.392 4.340 -0.074 -0.213 0.279 47 L C -1.980 174.548 176.870 -0.569 0.000 1.014 47 L CA -1.176 53.474 54.840 -0.318 0.000 0.814 47 L CB 2.660 44.630 42.059 -0.149 0.000 1.257 47 L HN 0.224 8.074 8.230 -0.634 0.000 0.424 48 F N 1.617 121.643 119.950 0.127 0.000 2.599 48 F HA 0.546 5.191 4.527 0.196 0.000 0.311 48 F C 0.051 175.973 175.800 0.203 0.000 1.076 48 F CA -1.963 56.148 58.000 0.185 0.000 0.937 48 F CB 4.304 43.416 39.000 0.187 0.000 1.282 48 F HN 0.669 9.121 8.300 0.351 0.059 0.460 49 C N -2.280 117.242 119.300 0.370 0.000 2.449 49 C HA 0.374 5.095 4.460 0.215 -0.132 0.322 49 C C 1.307 176.410 174.990 0.188 0.000 1.309 49 C CA -1.463 57.700 59.018 0.242 0.000 1.657 49 C CB -1.142 26.715 27.740 0.194 0.000 1.718 49 C HN 0.103 8.600 8.230 0.444 0.000 0.596 50 G N 0.394 109.298 108.800 0.174 0.000 2.396 50 G HA2 -0.314 3.325 3.960 -0.535 0.000 0.242 50 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.242 50 G C 0.579 175.403 174.900 -0.126 0.000 1.069 50 G CA 1.484 46.517 45.100 -0.113 0.000 0.633 50 G HN 0.078 8.418 8.290 0.307 0.134 0.517 51 L N -1.161 120.045 121.223 -0.028 0.000 2.291 51 L HA -0.141 4.189 4.340 -0.016 0.000 0.214 51 L C 0.900 177.653 176.870 -0.194 0.000 1.120 51 L CA 2.042 56.807 54.840 -0.126 0.000 0.799 51 L CB 0.040 41.943 42.059 -0.261 0.000 0.925 51 L HN -0.403 7.718 8.230 0.032 0.128 0.446 52 H N -4.460 114.727 119.070 0.195 0.000 2.986 52 H HA 0.223 4.906 4.556 0.212 0.000 0.267 52 H C 0.671 175.984 175.328 -0.023 0.000 1.072 52 H CA 0.277 56.463 56.048 0.230 0.000 1.202 52 H CB 0.440 30.471 29.762 0.448 0.000 1.535 52 H HN -0.365 7.976 8.280 0.167 0.039 0.522 53 R N 0.022 120.425 120.500 -0.162 0.000 2.159 53 R HA -0.379 3.527 4.340 -0.723 0.000 0.249 53 R C 0.242 176.246 176.300 -0.493 0.000 1.136 53 R CA 2.867 58.610 56.100 -0.595 0.000 0.951 53 R CB -0.991 28.527 30.300 -1.304 0.000 0.876 53 R HN -0.056 8.054 8.270 -0.072 0.117 0.440 54 Y N -0.835 119.262 120.300 -0.339 0.000 3.012 54 Y HA -0.294 4.149 4.550 -0.179 0.000 0.348 54 Y C 1.128 176.820 175.900 -0.346 0.000 1.280 54 Y CA 1.279 59.233 58.100 -0.243 0.000 1.492 54 Y CB 0.050 38.402 38.460 -0.181 0.000 1.315 54 Y HN -0.285 7.762 8.280 -0.390 -0.001 0.651 55 S N -3.365 112.294 115.700 -0.068 0.000 2.446 55 S HA -0.226 3.967 4.470 -0.462 0.000 0.225 55 S C 1.321 175.796 174.600 -0.208 0.000 1.016 55 S CA 2.352 60.440 58.200 -0.186 0.000 0.943 55 S CB 0.346 63.594 63.200 0.081 0.000 0.786 55 S HN 0.322 8.673 8.310 0.068 0.000 0.508 56 D N -1.604 118.744 120.400 -0.087 0.000 2.336 56 D HA 0.036 4.636 4.640 -0.066 0.000 0.228 56 D C -0.341 175.921 176.300 -0.063 0.000 1.120 56 D CA 1.271 55.229 54.000 -0.069 0.000 0.839 56 D CB -1.083 39.688 40.800 -0.048 0.000 0.932 56 D HN 0.077 8.437 8.370 -0.016 0.000 0.509 57 K N -1.822 118.532 120.400 -0.075 0.000 2.344 57 K HA 0.082 4.423 4.320 0.036 0.000 0.200 57 K C 0.331 177.023 176.600 0.153 0.000 1.132 57 K CA 0.986 57.301 56.287 0.047 0.000 0.935 57 K CB 1.400 33.978 32.500 0.130 0.000 1.089 57 K HN -0.483 7.558 8.250 -0.179 0.102 0.496 58 H N -4.412 114.750 119.070 0.153 0.000 2.528 58 H HA 0.185 4.855 4.556 0.191 0.000 0.282 58 H C -1.220 174.236 175.328 0.214 0.000 1.097 58 H CA -1.212 54.971 56.048 0.224 0.000 1.121 58 H CB 0.536 30.560 29.762 0.436 0.000 1.590 58 H HN -0.663 7.378 8.280 -0.398 0.000 0.553 59 N N -3.077 115.635 118.700 0.021 0.000 2.727 59 N HA -0.427 4.322 4.740 0.015 0.000 0.251 59 N C -1.058 174.541 175.510 0.149 0.000 1.040 59 N CA 1.277 54.373 53.050 0.075 0.000 0.712 59 N CB -2.499 36.072 38.487 0.140 0.000 0.912 59 N HN -0.307 7.962 8.380 -0.064 0.073 0.545 60 C N 1.658 120.916 119.300 -0.070 0.000 2.517 60 C HA -0.028 4.745 4.460 0.522 0.000 0.403 60 C C -0.774 174.358 174.990 0.236 0.000 1.467 60 C CA -1.483 57.645 59.018 0.182 0.000 1.542 60 C CB -0.094 27.685 27.740 0.065 0.000 2.482 60 C HN -0.119 7.859 8.230 -0.420 0.000 0.610 61 P HA -0.087 4.441 4.420 0.180 0.000 0.219 61 P C -0.257 177.199 177.300 0.260 0.000 1.150 61 P CA 0.661 63.899 63.100 0.230 0.000 0.814 61 P CB 0.263 32.094 31.700 0.219 0.000 0.787 62 Y N 1.520 121.910 120.300 0.150 0.000 2.536 62 Y HA -0.377 4.245 4.550 0.121 0.000 0.354 62 Y C -0.063 175.977 175.900 0.233 0.000 1.266 62 Y CA 0.753 58.956 58.100 0.171 0.000 1.494 62 Y CB 0.869 39.406 38.460 0.128 0.000 1.355 62 Y HN -0.530 7.987 8.280 0.431 0.021 0.683 63 D N -4.867 115.572 120.400 0.065 0.000 2.525 63 D HA -0.046 4.642 4.640 0.079 0.000 0.231 63 D C 0.062 176.396 176.300 0.057 0.000 1.216 63 D CA 0.116 54.139 54.000 0.039 0.000 0.813 63 D CB 0.263 41.020 40.800 -0.073 0.000 1.108 63 D HN 0.198 8.317 8.370 -0.418 0.000 0.524 64 Y N 1.315 121.579 120.300 -0.059 0.000 2.221 64 Y HA -0.612 3.929 4.550 -0.015 0.000 0.280 64 Y C 0.863 176.795 175.900 0.055 0.000 1.225 64 Y CA 1.407 59.546 58.100 0.065 0.000 1.191 64 Y CB -1.569 37.082 38.460 0.319 0.000 0.964 64 Y HN -0.010 8.530 8.280 0.434 0.000 0.530 65 K N -1.508 118.454 120.400 -0.729 0.000 2.009 65 K HA -0.338 3.603 4.320 -0.631 0.000 0.210 65 K C 1.223 177.681 176.600 -0.236 0.000 1.049 65 K CA 2.608 58.543 56.287 -0.587 0.000 0.929 65 K CB -0.599 31.578 32.500 -0.537 0.000 0.714 65 K HN -0.151 7.577 8.250 -0.815 0.033 0.440 66 A N -2.876 119.852 122.820 -0.152 0.000 2.833 66 A HA 0.216 4.487 4.320 -0.082 0.000 0.293 66 A C -1.014 176.534 177.584 -0.060 0.000 1.338 66 A CA -0.669 51.316 52.037 -0.086 0.000 0.959 66 A CB -0.723 18.239 19.000 -0.064 0.000 1.094 66 A HN -0.014 7.958 8.150 -0.150 0.088 0.569 67 E N -0.527 119.641 120.200 -0.053 0.000 2.290 67 E HA 0.105 4.434 4.350 -0.034 0.000 0.195 67 E C 0.056 176.648 176.600 -0.013 0.000 0.938 67 E CA 0.554 56.937 56.400 -0.028 0.000 1.018 67 E CB 1.998 31.688 29.700 -0.017 0.000 1.042 67 E HN -0.511 7.633 8.360 -0.069 0.175 0.483 68 A N 0.349 123.170 122.820 0.001 0.000 2.312 68 A HA 0.323 4.647 4.320 0.006 0.000 0.326 68 A C -0.626 176.956 177.584 -0.005 0.000 1.172 68 A CA -0.628 51.414 52.037 0.008 0.000 0.821 68 A CB 0.763 19.783 19.000 0.034 0.000 1.166 68 A HN -0.596 7.558 8.150 0.006 0.000 0.493 69 S N -0.111 115.587 115.700 -0.003 0.000 3.462 69 S HA -0.319 4.147 4.470 -0.006 0.000 0.370 69 S C -0.736 173.853 174.600 -0.019 0.000 1.028 69 S CA 0.914 59.109 58.200 -0.008 0.000 1.119 69 S CB -1.255 61.944 63.200 -0.002 0.000 0.906 69 S HN 0.576 8.886 8.310 0.000 0.000 0.471 70 G N -1.278 107.508 108.800 -0.025 0.000 3.881 70 G HA2 0.238 4.178 3.960 -0.034 0.000 0.319 70 G HA3 0.238 4.169 3.960 -0.049 0.000 0.319 70 G C -1.809 173.073 174.900 -0.030 0.000 1.472 70 G CA -0.617 44.462 45.100 -0.035 0.000 0.851 70 G HN -0.347 7.911 8.290 -0.020 0.020 0.495 71 P HA -0.053 4.356 4.420 -0.018 0.000 0.239 71 P C -0.689 176.599 177.300 -0.021 0.000 1.184 71 P CA -0.022 63.066 63.100 -0.019 0.000 0.760 71 P CB 0.243 31.934 31.700 -0.014 0.000 0.884 72 S N 0.224 115.909 115.700 -0.025 0.000 3.106 72 S HA -0.261 4.196 4.470 -0.021 0.000 0.363 72 S C -0.169 174.417 174.600 -0.023 0.000 1.191 72 S CA 0.312 58.497 58.200 -0.025 0.000 1.191 72 S CB -0.053 63.127 63.200 -0.032 0.000 0.884 72 S HN -0.343 7.860 8.310 -0.029 0.089 0.526 73 S N 4.814 120.504 115.700 -0.018 0.000 2.702 73 S HA -0.208 4.253 4.470 -0.015 0.000 0.314 73 S C 0.075 174.665 174.600 -0.016 0.000 1.244 73 S CA 1.915 60.106 58.200 -0.015 0.000 1.058 73 S CB 0.339 63.532 63.200 -0.012 0.000 0.783 73 S HN 0.147 8.447 8.310 -0.016 0.000 0.503 74 G N 0.000 108.791 108.800 -0.015 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.951 3.960 -0.015 0.000 0.000 74 G CA 0.000 45.092 45.100 -0.014 0.000 0.000 74 G HN 0.000 8.281 8.290 -0.015 0.000 0.000