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 2csz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLLE IKRKGAKRGS QHYSDRTCAR CQESLGRLSP KTNTCRGCNH DATA SEQUENCE LVCRDCRIQE SNGTWRCKVC SGPSSG 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 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.900 174.900 0.000 0.000 0.000 1 G CA 0.000 45.100 45.100 0.000 0.000 0.000 2 S N -0.621 115.080 115.700 0.000 0.000 2.597 2 S HA 0.751 5.221 4.470 0.000 0.000 0.274 2 S C -1.045 173.555 174.600 0.000 0.000 1.132 2 S CA -0.482 57.718 58.200 0.000 0.000 0.835 2 S CB 1.651 64.852 63.200 0.000 0.000 1.092 2 S HN 0.965 9.275 8.310 0.000 0.000 0.457 3 S N -0.140 115.561 115.700 0.000 0.000 2.615 3 S HA 0.750 5.220 4.470 0.000 0.000 0.268 3 S C -2.107 172.493 174.600 0.000 0.000 1.146 3 S CA -0.708 57.492 58.200 0.000 0.000 0.818 3 S CB 0.862 64.062 63.200 0.000 0.000 1.111 3 S HN 0.974 9.284 8.310 0.000 0.000 0.465 4 G N 1.932 110.732 108.800 0.000 0.000 2.498 4 G HA2 0.399 4.359 3.960 0.000 0.000 0.301 4 G HA3 0.399 4.359 3.960 0.000 0.000 0.301 4 G C -2.451 172.449 174.900 0.000 0.000 1.577 4 G CA -0.278 44.823 45.100 0.000 0.000 0.868 4 G HN 0.379 8.669 8.290 0.000 0.000 0.599 5 S N 0.072 115.772 115.700 0.000 0.000 2.607 5 S HA 0.791 5.261 4.470 0.000 0.000 0.273 5 S C -1.239 173.361 174.600 0.000 0.000 1.148 5 S CA -0.483 57.718 58.200 0.000 0.000 0.833 5 S CB 2.076 65.276 63.200 0.000 0.000 1.130 5 S HN 0.459 8.770 8.310 0.000 0.000 0.470 6 S N 0.013 115.713 115.700 0.000 0.000 2.661 6 S HA 0.770 5.240 4.470 0.000 0.000 0.268 6 S C -2.213 172.387 174.600 0.001 0.000 1.162 6 S CA 0.009 58.209 58.200 0.001 0.000 0.817 6 S CB 1.911 65.112 63.200 0.001 0.000 1.141 6 S HN 0.477 8.787 8.310 0.000 0.000 0.477 7 G N 0.377 109.178 108.800 0.001 0.000 2.277 7 G HA2 0.434 4.395 3.960 0.001 0.000 0.272 7 G HA3 0.434 4.395 3.960 0.001 0.000 0.272 7 G C -2.699 172.201 174.900 0.001 0.000 1.692 7 G CA -0.457 44.643 45.100 0.001 0.000 0.926 7 G HN 0.797 9.087 8.290 0.001 0.000 0.720 8 L N -1.271 119.952 121.223 0.001 0.000 2.724 8 L HA 0.902 5.242 4.340 0.000 0.000 0.258 8 L C -1.721 175.149 176.870 0.001 0.000 0.967 8 L CA -1.242 53.599 54.840 0.001 0.000 0.891 8 L CB 1.935 43.994 42.059 0.001 0.000 1.456 8 L HN 0.428 8.658 8.230 0.001 0.000 0.416 9 L N -0.172 121.052 121.223 0.001 0.000 2.327 9 L HA 0.427 4.768 4.340 0.001 0.000 0.258 9 L C -1.043 175.828 176.870 0.001 0.000 1.024 9 L CA -0.583 54.258 54.840 0.001 0.000 0.825 9 L CB 2.297 44.356 42.059 0.001 0.000 1.386 9 L HN 0.148 8.378 8.230 0.000 0.000 0.417 10 E N 1.451 121.651 120.200 0.001 0.000 2.255 10 E HA 0.291 4.642 4.350 0.001 0.000 0.256 10 E C -1.400 175.201 176.600 0.001 0.000 0.887 10 E CA -0.271 56.130 56.400 0.001 0.000 0.782 10 E CB 1.040 30.741 29.700 0.002 0.000 1.214 10 E HN 0.121 8.482 8.360 0.001 0.000 0.417 11 I N 2.372 122.943 120.570 0.001 0.000 2.353 11 I HA 0.154 4.324 4.170 0.001 0.000 0.293 11 I C -0.277 175.840 176.117 0.000 0.000 0.992 11 I CA -0.188 61.112 61.300 0.000 0.000 1.268 11 I CB 0.870 38.869 38.000 -0.001 0.000 1.387 11 I HN 0.165 8.375 8.210 0.000 0.000 0.478 12 K N 6.729 127.130 120.400 0.001 0.000 2.656 12 K HA 0.206 4.526 4.320 0.001 0.000 0.253 12 K C -1.207 175.394 176.600 0.002 0.000 1.002 12 K CA 0.162 56.450 56.287 0.002 0.000 0.880 12 K CB 0.975 33.478 32.500 0.005 0.000 1.232 12 K HN 0.266 8.516 8.250 0.001 0.000 0.456 13 R N 4.923 125.422 120.500 -0.001 0.000 2.939 13 R HA 0.303 4.644 4.340 0.001 0.000 0.254 13 R C -0.129 176.169 176.300 -0.003 0.000 1.123 13 R CA -0.777 55.321 56.100 -0.003 0.000 1.020 13 R CB 0.964 31.257 30.300 -0.011 0.000 1.206 13 R HN 0.004 8.273 8.270 -0.002 0.000 0.491 14 K N -0.571 119.824 120.400 -0.008 0.000 2.097 14 K HA -0.316 4.013 4.320 0.014 0.000 0.214 14 K C 0.957 177.552 176.600 -0.007 0.000 1.052 14 K CA 1.792 58.076 56.287 -0.006 0.000 0.932 14 K CB -0.017 32.459 32.500 -0.040 0.000 0.716 14 K HN 0.169 8.412 8.250 -0.013 0.000 0.455 15 G N -3.140 105.650 108.800 -0.017 0.000 2.850 15 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.207 15 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.207 15 G C -1.168 173.719 174.900 -0.021 0.000 1.302 15 G CA -0.406 44.686 45.100 -0.014 0.000 0.832 15 G HN -0.183 8.088 8.290 -0.024 0.004 0.543 16 A N 2.347 125.153 122.820 -0.024 0.000 2.531 16 A HA -0.024 4.283 4.320 -0.021 0.000 0.236 16 A C 0.189 177.748 177.584 -0.043 0.000 1.062 16 A CA 0.231 52.250 52.037 -0.029 0.000 0.760 16 A CB 0.317 19.301 19.000 -0.028 0.000 0.995 16 A HN -0.321 7.761 8.150 -0.019 0.056 0.501 17 K N 0.765 121.143 120.400 -0.037 0.000 2.344 17 K HA -0.214 4.083 4.320 -0.038 0.000 0.260 17 K C 0.386 176.952 176.600 -0.057 0.000 0.988 17 K CA 0.033 56.296 56.287 -0.040 0.000 0.909 17 K CB 0.741 33.223 32.500 -0.031 0.000 0.968 17 K HN 0.032 8.265 8.250 -0.029 0.000 0.505 18 R N 0.966 121.432 120.500 -0.056 0.000 2.540 18 R HA -0.274 4.012 4.340 -0.090 0.000 0.317 18 R C -0.047 176.214 176.300 -0.066 0.000 1.233 18 R CA 0.481 56.540 56.100 -0.068 0.000 1.003 18 R CB -1.508 28.759 30.300 -0.054 0.000 1.034 18 R HN 0.280 8.522 8.270 -0.046 0.000 0.483 19 G N 4.984 113.735 108.800 -0.081 0.000 3.716 19 G HA2 -0.059 3.860 3.960 -0.068 0.000 0.243 19 G HA3 -0.059 3.867 3.960 -0.056 0.000 0.243 19 G C -1.697 173.158 174.900 -0.075 0.000 3.921 19 G CA -0.163 44.895 45.100 -0.070 0.000 0.492 19 G HN -0.209 8.019 8.290 -0.102 0.000 0.256 20 S N 1.515 117.159 115.700 -0.093 0.000 2.532 20 S HA 0.158 4.605 4.470 -0.038 0.000 0.318 20 S C -0.218 174.366 174.600 -0.026 0.000 1.083 20 S CA -0.892 57.271 58.200 -0.061 0.000 1.131 20 S CB 0.841 63.957 63.200 -0.141 0.000 0.973 20 S HN -0.229 8.015 8.310 -0.110 0.000 0.468 21 Q N 4.939 124.689 119.800 -0.083 0.000 2.296 21 Q HA -0.082 4.123 4.340 -0.225 0.000 0.262 21 Q C -0.420 175.461 176.000 -0.198 0.000 0.981 21 Q CA 0.323 55.972 55.803 -0.256 0.000 0.905 21 Q CB 0.313 28.802 28.738 -0.415 0.000 1.186 21 Q HN 0.455 8.680 8.270 -0.074 0.000 0.399 22 H N -1.684 117.436 119.070 0.082 0.000 2.882 22 H HA -0.320 4.272 4.556 0.061 0.000 0.314 22 H C -0.354 175.038 175.328 0.106 0.000 1.270 22 H CA 0.120 56.212 56.048 0.073 0.000 1.165 22 H CB -2.314 27.474 29.762 0.044 0.000 1.436 22 H HN 0.527 8.744 8.280 -0.105 0.000 0.431 23 Y N 2.519 122.868 120.300 0.081 0.000 2.706 23 Y HA -0.058 4.522 4.550 0.051 0.000 0.362 23 Y C -1.559 174.371 175.900 0.048 0.000 1.107 23 Y CA -0.297 57.833 58.100 0.050 0.000 1.477 23 Y CB -1.406 37.068 38.460 0.023 0.000 1.326 23 Y HN 0.010 8.455 8.280 0.275 0.000 0.499 24 S N -0.030 115.649 115.700 -0.036 0.000 2.548 24 S HA 0.121 4.481 4.470 -0.185 0.000 0.276 24 S C -1.326 173.237 174.600 -0.062 0.000 1.129 24 S CA -0.387 57.765 58.200 -0.080 0.000 0.931 24 S CB 2.173 65.377 63.200 0.007 0.000 1.068 24 S HN -0.520 7.701 8.310 0.060 0.124 0.480 25 D N 2.021 122.370 120.400 -0.084 0.000 2.477 25 D HA 0.138 4.751 4.640 -0.045 0.000 0.234 25 D C -1.285 174.990 176.300 -0.041 0.000 1.048 25 D CA -0.355 53.609 54.000 -0.059 0.000 0.959 25 D CB 1.768 42.524 40.800 -0.073 0.000 1.408 25 D HN 0.045 8.350 8.370 -0.109 0.000 0.496 26 R N 1.397 121.879 120.500 -0.030 0.000 2.352 26 R HA 0.349 4.681 4.340 -0.013 0.000 0.304 26 R C -1.398 174.891 176.300 -0.019 0.000 1.104 26 R CA -0.960 55.130 56.100 -0.017 0.000 0.991 26 R CB 0.172 30.467 30.300 -0.008 0.000 1.140 26 R HN 0.305 8.556 8.270 -0.033 0.000 0.540 27 T N -1.094 113.448 114.554 -0.021 0.000 2.893 27 T HA 0.517 5.032 4.350 -0.021 -0.178 0.293 27 T C -0.311 174.378 174.700 -0.019 0.000 1.027 27 T CA -2.280 59.806 62.100 -0.023 0.000 0.988 27 T CB 1.789 70.638 68.868 -0.031 0.000 1.043 27 T HN -0.106 8.121 8.240 -0.023 0.000 0.461 28 C N 3.408 122.699 119.300 -0.015 0.000 2.740 28 C HA -0.347 4.249 4.460 0.008 -0.132 0.399 28 C C 1.515 176.491 174.990 -0.022 0.000 1.257 28 C CA 1.665 60.678 59.018 -0.008 0.000 1.844 28 C CB 1.218 28.951 27.740 -0.012 0.000 2.682 28 C HN 0.086 8.349 8.230 -0.018 -0.044 0.661 29 A N 4.199 127.008 122.820 -0.018 0.000 2.390 29 A HA 0.272 4.586 4.320 -0.094 -0.050 0.232 29 A C -0.087 177.470 177.584 -0.044 0.000 1.233 29 A CA 1.404 53.400 52.037 -0.069 0.000 0.907 29 A CB 0.558 19.479 19.000 -0.132 0.000 0.967 29 A HN 0.413 8.571 8.150 0.014 0.000 0.512 30 R N -3.299 117.194 120.500 -0.011 0.000 2.342 30 R HA 0.167 4.504 4.340 -0.005 0.000 0.204 30 R C -0.111 176.184 176.300 -0.008 0.000 0.882 30 R CA 0.762 56.861 56.100 -0.001 0.000 1.041 30 R CB 1.192 31.505 30.300 0.020 0.000 1.188 30 R HN -0.265 7.946 8.270 -0.004 0.057 0.598 31 C N -4.674 114.619 119.300 -0.012 0.000 3.724 31 C HA 0.269 4.722 4.460 -0.013 0.000 0.327 31 C C -1.309 173.669 174.990 -0.019 0.000 1.490 31 C CA -1.681 57.328 59.018 -0.014 0.000 1.825 31 C CB 1.777 29.508 27.740 -0.014 0.000 2.613 31 C HN -0.745 7.478 8.230 -0.011 0.000 0.692 32 Q N -2.047 117.740 119.800 -0.023 0.000 2.451 32 Q HA -0.427 4.104 4.340 -0.029 -0.208 0.305 32 Q C -0.690 175.296 176.000 -0.023 0.000 1.345 32 Q CA 1.318 57.105 55.803 -0.026 0.000 0.854 32 Q CB -2.353 26.369 28.738 -0.028 0.000 1.162 32 Q HN -0.007 8.175 8.270 -0.022 0.075 0.440 33 E N -1.842 118.344 120.200 -0.022 0.000 2.322 33 E HA 0.158 4.495 4.350 -0.021 0.000 0.257 33 E C -0.740 175.846 176.600 -0.023 0.000 1.155 33 E CA -1.406 54.980 56.400 -0.023 0.000 0.936 33 E CB 2.350 32.035 29.700 -0.024 0.000 1.130 33 E HN -0.335 8.012 8.360 -0.022 0.000 0.465 34 S N 0.140 115.826 115.700 -0.023 0.000 2.494 34 S HA -0.038 4.418 4.470 -0.024 0.000 0.312 34 S C 0.413 174.998 174.600 -0.025 0.000 1.121 34 S CA 0.361 58.547 58.200 -0.024 0.000 1.068 34 S CB -0.978 62.209 63.200 -0.022 0.000 1.141 34 S HN 0.286 8.582 8.310 -0.023 0.000 0.527 35 L N 5.539 126.748 121.223 -0.023 0.000 2.779 35 L HA 0.026 4.350 4.340 -0.027 0.000 0.239 35 L C 0.066 176.923 176.870 -0.022 0.000 1.245 35 L CA -0.416 54.410 54.840 -0.023 0.000 1.064 35 L CB -1.444 40.606 42.059 -0.016 0.000 1.350 35 L HN -0.530 7.686 8.230 -0.022 0.000 0.455 36 G N -0.947 107.838 108.800 -0.024 0.000 2.552 36 G HA2 -0.209 3.735 3.960 -0.027 0.000 0.216 36 G HA3 -0.209 3.735 3.960 -0.027 0.000 0.216 36 G C 0.716 175.602 174.900 -0.024 0.000 1.240 36 G CA 1.244 46.329 45.100 -0.025 0.000 0.796 36 G HN -0.303 7.853 8.290 -0.025 0.119 0.568 37 R N -0.819 119.667 120.500 -0.024 0.000 2.091 37 R HA -0.217 4.110 4.340 -0.021 0.000 0.238 37 R C 0.779 177.065 176.300 -0.022 0.000 1.136 37 R CA 1.223 57.309 56.100 -0.022 0.000 0.959 37 R CB -0.286 30.000 30.300 -0.023 0.000 0.856 37 R HN 0.105 8.360 8.270 -0.024 0.000 0.437 38 L N -1.334 119.874 121.223 -0.025 0.000 2.473 38 L HA -0.141 4.182 4.340 -0.029 0.000 0.265 38 L C -0.798 176.063 176.870 -0.015 0.000 1.243 38 L CA 0.298 55.121 54.840 -0.027 0.000 0.822 38 L CB 0.689 42.726 42.059 -0.037 0.000 1.101 38 L HN -0.294 7.920 8.230 -0.027 0.000 0.507 39 S N -1.259 114.435 115.700 -0.010 0.000 2.448 39 S HA 0.393 4.867 4.470 0.006 0.000 0.320 39 S C -0.873 173.742 174.600 0.026 0.000 1.071 39 S CA -1.930 56.274 58.200 0.008 0.000 1.113 39 S CB 1.627 64.835 63.200 0.013 0.000 0.972 39 S HN -0.001 8.298 8.310 -0.018 0.000 0.465 40 P HA 0.046 4.502 4.420 0.061 0.000 0.219 40 P C 0.185 177.530 177.300 0.076 0.000 1.150 40 P CA 1.622 64.754 63.100 0.053 0.000 0.814 40 P CB 0.347 32.069 31.700 0.037 0.000 0.787 41 K N -3.433 117.003 120.400 0.060 0.000 2.063 41 K HA -0.253 4.103 4.320 0.060 0.000 0.208 41 K C 2.198 178.852 176.600 0.090 0.000 1.048 41 K CA 2.917 59.241 56.287 0.063 0.000 0.928 41 K CB -0.220 32.307 32.500 0.044 0.000 0.713 41 K HN -0.062 8.193 8.250 0.044 0.021 0.442 42 T N -6.749 107.867 114.554 0.102 0.000 3.044 42 T HA -0.088 4.352 4.350 0.151 0.000 0.255 42 T C 0.439 175.296 174.700 0.263 0.000 1.073 42 T CA 1.331 63.521 62.100 0.150 0.000 1.125 42 T CB 0.181 69.113 68.868 0.106 0.000 0.908 42 T HN -0.717 7.563 8.240 0.078 0.008 0.480 43 N N 2.420 121.240 118.700 0.200 0.000 2.509 43 N HA 0.131 4.989 4.740 0.196 0.000 0.239 43 N C -1.894 173.894 175.510 0.463 0.000 1.215 43 N CA -0.844 52.346 53.050 0.232 0.000 0.882 43 N CB -0.765 37.749 38.487 0.045 0.000 1.189 43 N HN -0.203 8.166 8.380 0.128 0.087 0.490 44 T N 2.077 116.944 114.554 0.523 0.000 2.749 44 T HA 0.446 5.203 4.350 0.306 -0.223 0.287 44 T C -0.875 173.820 174.700 -0.009 0.000 0.970 44 T CA 0.412 62.691 62.100 0.297 0.000 0.980 44 T CB 1.519 70.454 68.868 0.112 0.000 0.924 44 T HN -0.616 7.786 8.240 0.480 0.126 0.456 45 C N 8.884 128.131 119.300 -0.089 0.000 2.663 45 C HA -0.160 3.132 4.460 -1.946 0.000 0.398 45 C C 0.974 175.653 174.990 -0.517 0.000 1.356 45 C CA -0.335 58.284 59.018 -0.666 0.000 1.629 45 C CB -0.160 27.519 27.740 -0.103 0.000 2.402 45 C HN 0.370 8.724 8.230 0.206 0.000 0.598 46 R N 7.292 127.369 120.500 -0.706 0.000 2.249 46 R HA -0.331 3.820 4.340 -0.315 0.000 0.230 46 R C 1.379 177.511 176.300 -0.280 0.000 1.121 46 R CA 2.458 58.311 56.100 -0.412 0.000 0.997 46 R CB -0.389 29.666 30.300 -0.409 0.000 0.867 46 R HN 0.432 8.000 8.270 -1.170 0.000 0.465 47 G N -0.850 107.785 108.800 -0.274 0.000 2.496 47 G HA2 -0.183 3.688 3.960 -0.149 0.000 0.214 47 G HA3 -0.183 3.694 3.960 -0.138 0.000 0.214 47 G C 0.007 174.809 174.900 -0.163 0.000 1.234 47 G CA 0.889 45.886 45.100 -0.171 0.000 0.807 47 G HN -0.086 7.934 8.290 -0.359 0.054 0.543 48 C N -2.019 117.173 119.300 -0.181 0.000 2.668 48 C HA 0.390 4.696 4.460 -0.256 0.000 0.301 48 C C -0.327 174.408 174.990 -0.425 0.000 1.351 48 C CA -2.230 56.611 59.018 -0.295 0.000 1.757 48 C CB -0.023 27.552 27.740 -0.274 0.000 2.179 48 C HN -0.665 7.474 8.230 -0.151 0.000 0.586 49 N N -0.612 117.940 118.700 -0.248 0.000 2.701 49 N HA -0.493 4.265 4.740 -0.141 -0.103 0.252 49 N C -1.077 174.375 175.510 -0.096 0.000 1.002 49 N CA 1.756 54.704 53.050 -0.169 0.000 0.758 49 N CB -2.044 36.355 38.487 -0.146 0.000 0.937 49 N HN 0.205 8.369 8.380 -0.223 0.082 0.538 50 H N -2.850 116.220 119.070 0.000 0.000 2.580 50 H HA 0.141 4.712 4.556 0.026 0.000 0.324 50 H C -1.336 174.042 175.328 0.084 0.000 1.436 50 H CA -0.932 55.138 56.048 0.037 0.000 1.464 50 H CB 2.825 32.612 29.762 0.041 0.000 1.752 50 H HN -0.979 7.280 8.280 -0.009 0.016 0.726 51 L N 1.441 122.803 121.223 0.230 0.000 2.298 51 L HA 0.507 5.116 4.340 0.202 -0.147 0.284 51 L C -2.028 174.923 176.870 0.136 0.000 1.013 51 L CA -0.926 54.012 54.840 0.163 0.000 0.824 51 L CB 1.536 43.650 42.059 0.090 0.000 1.221 51 L HN 0.200 8.542 8.230 0.188 0.000 0.418 52 V N -1.440 118.578 119.914 0.173 0.000 3.130 52 V HA 0.577 4.731 4.120 0.056 0.000 0.310 52 V C -1.146 174.943 176.094 -0.009 0.000 1.158 52 V CA -3.065 59.292 62.300 0.095 0.000 1.029 52 V CB 3.648 35.566 31.823 0.159 0.000 1.057 52 V HN -0.165 8.173 8.190 0.247 0.000 0.436 53 C N -0.729 118.536 119.300 -0.058 0.000 2.411 53 C HA 0.344 4.737 4.460 -0.112 0.000 0.358 53 C C 1.705 176.567 174.990 -0.213 0.000 1.349 53 C CA -2.354 56.596 59.018 -0.114 0.000 2.326 53 C CB 1.868 29.563 27.740 -0.076 0.000 2.166 53 C HN 0.111 8.322 8.230 -0.032 0.000 0.609 54 R N -1.842 118.530 120.500 -0.213 0.000 2.328 54 R HA -0.170 3.928 4.340 -0.403 0.000 0.206 54 R C -0.135 176.061 176.300 -0.174 0.000 0.990 54 R CA 1.382 57.326 56.100 -0.260 0.000 1.085 54 R CB -1.139 29.033 30.300 -0.213 0.000 0.998 54 R HN 0.406 8.579 8.270 -0.162 0.000 0.484 55 D N -1.990 118.334 120.400 -0.126 0.000 2.469 55 D HA 0.089 4.684 4.640 -0.076 0.000 0.240 55 D C 0.165 176.433 176.300 -0.054 0.000 1.087 55 D CA 1.474 55.427 54.000 -0.078 0.000 0.876 55 D CB 1.568 42.334 40.800 -0.057 0.000 1.160 55 D HN -0.627 7.541 8.370 -0.126 0.126 0.497 56 C N -0.190 119.077 119.300 -0.054 0.000 2.589 56 C HA 0.253 4.714 4.460 0.001 0.000 0.307 56 C C -1.780 173.226 174.990 0.025 0.000 1.328 56 C CA -0.410 58.604 59.018 -0.007 0.000 1.742 56 C CB -0.197 27.549 27.740 0.009 0.000 2.037 56 C HN -0.359 7.823 8.230 -0.080 0.000 0.592 57 R N -1.944 118.542 120.500 -0.023 0.000 2.912 57 R HA 0.888 5.480 4.340 0.188 -0.139 0.262 57 R C -1.266 175.066 176.300 0.053 0.000 1.057 57 R CA -1.960 54.172 56.100 0.053 0.000 0.981 57 R CB 2.799 32.984 30.300 -0.192 0.000 1.201 57 R HN -0.818 7.314 8.270 -0.077 0.092 0.484 58 I N -0.819 119.846 120.570 0.157 0.000 2.498 58 I HA 0.160 4.364 4.170 0.056 0.000 0.290 58 I C -1.063 175.150 176.117 0.161 0.000 1.032 58 I CA -1.647 59.720 61.300 0.113 0.000 1.073 58 I CB 4.053 42.112 38.000 0.098 0.000 1.251 58 I HN 0.743 9.032 8.210 0.297 0.100 0.426 59 Q N 5.632 125.491 119.800 0.098 0.000 2.297 59 Q HA -0.082 4.364 4.340 0.177 0.000 0.267 59 Q C -0.671 175.391 176.000 0.103 0.000 1.006 59 Q CA 0.831 56.701 55.803 0.112 0.000 0.896 59 Q CB 0.267 29.037 28.738 0.055 0.000 1.186 59 Q HN 0.398 8.701 8.270 0.055 0.000 0.392 60 E N 4.018 124.290 120.200 0.121 0.000 2.370 60 E HA 0.298 4.685 4.350 0.061 0.000 0.259 60 E C -0.610 176.027 176.600 0.061 0.000 0.947 60 E CA -1.698 54.749 56.400 0.078 0.000 0.809 60 E CB 2.646 32.387 29.700 0.068 0.000 1.300 60 E HN 0.471 8.931 8.360 0.167 0.000 0.419 61 S N 0.534 116.257 115.700 0.039 0.000 2.633 61 S HA -0.056 4.433 4.470 0.032 0.000 0.257 61 S C 0.470 175.085 174.600 0.026 0.000 1.265 61 S CA 0.269 58.486 58.200 0.029 0.000 0.980 61 S CB 0.141 63.352 63.200 0.018 0.000 1.017 61 S HN 0.047 8.377 8.310 0.033 0.000 0.577 62 N N -1.265 117.447 118.700 0.019 0.000 2.678 62 N HA -0.344 4.403 4.740 0.012 0.000 0.249 62 N C -0.713 174.810 175.510 0.022 0.000 1.119 62 N CA 0.680 53.739 53.050 0.014 0.000 0.718 62 N CB -0.417 38.072 38.487 0.002 0.000 1.060 62 N HN 0.399 8.789 8.380 0.017 0.000 0.552 63 G N -4.215 104.609 108.800 0.040 0.000 2.305 63 G HA2 -0.367 3.639 3.960 0.077 0.000 0.287 63 G HA3 -0.367 3.626 3.960 0.055 0.000 0.287 63 G C -0.592 174.357 174.900 0.081 0.000 1.036 63 G CA 0.769 45.907 45.100 0.064 0.000 0.887 63 G HN 0.151 8.416 8.290 0.039 0.048 0.505 64 T N -3.215 111.380 114.554 0.069 0.000 2.932 64 T HA 0.439 4.780 4.350 -0.014 0.000 0.289 64 T C -1.818 172.962 174.700 0.134 0.000 1.039 64 T CA -2.207 59.908 62.100 0.026 0.000 1.024 64 T CB 2.448 71.288 68.868 -0.047 0.000 1.090 64 T HN -0.069 8.094 8.240 0.062 0.115 0.496 65 W N -0.858 120.442 121.300 0.001 0.000 3.296 65 W HA 0.707 5.499 4.660 0.002 -0.130 0.314 65 W C -3.055 173.466 176.519 0.004 0.000 1.238 65 W CA -1.538 55.809 57.345 0.002 0.000 1.193 65 W CB 2.753 32.215 29.460 0.003 0.000 1.383 65 W HN -0.097 7.856 8.180 -0.378 0.000 0.545 66 R N -1.366 119.340 120.500 0.344 0.000 2.867 66 R HA 0.482 4.755 4.340 -0.111 0.000 0.268 66 R C -0.969 175.568 176.300 0.395 0.000 1.014 66 R CA -1.878 54.329 56.100 0.178 0.000 0.946 66 R CB 5.309 35.627 30.300 0.030 0.000 1.208 66 R HN -0.202 8.306 8.270 0.397 0.000 0.477 67 C N -1.122 118.358 119.300 0.300 0.000 2.657 67 C HA 0.597 5.416 4.460 0.303 -0.177 0.404 67 C C 2.126 177.205 174.990 0.149 0.000 1.291 67 C CA -1.834 57.339 59.018 0.257 0.000 2.218 67 C CB 1.144 29.015 27.740 0.220 0.000 2.687 67 C HN 0.322 8.665 8.230 0.189 0.000 0.634 68 K N 2.396 122.862 120.400 0.111 0.000 2.077 68 K HA -0.417 3.945 4.320 0.070 0.000 0.213 68 K C 2.232 178.869 176.600 0.062 0.000 1.051 68 K CA 3.936 60.266 56.287 0.072 0.000 0.929 68 K CB -0.621 31.909 32.500 0.049 0.000 0.715 68 K HN 0.541 8.752 8.250 0.109 0.104 0.451 69 V N -3.404 116.549 119.914 0.065 0.000 2.490 69 V HA -0.305 3.841 4.120 0.043 0.000 0.250 69 V C 1.010 177.134 176.094 0.050 0.000 1.061 69 V CA 2.851 65.183 62.300 0.054 0.000 1.064 69 V CB -1.179 30.680 31.823 0.060 0.000 0.670 69 V HN 0.115 8.347 8.190 0.075 0.003 0.461 70 C N -1.283 118.053 119.300 0.060 0.000 2.793 70 C HA -0.165 4.312 4.460 0.029 0.000 0.285 70 C C 1.471 176.484 174.990 0.038 0.000 1.325 70 C CA 1.942 60.985 59.018 0.041 0.000 1.694 70 C CB -0.733 27.027 27.740 0.033 0.000 2.151 70 C HN -0.065 8.060 8.230 0.080 0.152 0.532 71 S N -1.037 114.698 115.700 0.057 0.000 2.382 71 S HA -0.191 4.303 4.470 0.040 0.000 0.228 71 S C 1.076 175.701 174.600 0.042 0.000 1.027 71 S CA 2.144 60.377 58.200 0.054 0.000 0.991 71 S CB 0.366 63.616 63.200 0.083 0.000 0.823 71 S HN 0.037 8.300 8.310 0.080 0.095 0.469 72 G N 0.677 109.504 108.800 0.044 0.000 2.447 72 G HA2 0.070 4.049 3.960 0.031 0.000 0.269 72 G HA3 0.070 4.155 3.960 0.034 -0.105 0.269 72 G C -2.438 172.478 174.900 0.026 0.000 1.455 72 G CA -0.964 44.156 45.100 0.034 0.000 1.061 72 G HN -0.252 7.943 8.290 0.054 0.127 0.545 73 P HA 0.011 4.440 4.420 0.015 0.000 0.273 73 P C -1.075 176.235 177.300 0.017 0.000 1.250 73 P CA -0.317 62.793 63.100 0.017 0.000 0.793 73 P CB 0.938 32.646 31.700 0.015 0.000 1.011 74 S N -0.624 115.084 115.700 0.014 0.000 2.579 74 S HA -0.000 4.478 4.470 0.014 0.000 0.275 74 S C 0.311 174.920 174.600 0.014 0.000 1.345 74 S CA 0.762 58.970 58.200 0.013 0.000 1.031 74 S CB 0.535 63.741 63.200 0.009 0.000 0.892 74 S HN -0.081 8.236 8.310 0.012 0.000 0.529 75 S N 2.535 118.245 115.700 0.015 0.000 2.619 75 S HA 0.165 4.643 4.470 0.014 0.000 0.280 75 S C 0.006 174.615 174.600 0.015 0.000 1.150 75 S CA -0.099 58.110 58.200 0.016 0.000 0.978 75 S CB 1.068 64.280 63.200 0.021 0.000 1.041 75 S HN 0.107 8.427 8.310 0.015 0.000 0.485 76 G N 0.000 108.808 108.800 0.013 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 76 G CA 0.000 45.107 45.100 0.012 0.000 0.502 76 G HN 0.000 8.297 8.290 0.012 0.000 0.925