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 2ctu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKRQ KIHLGDRSQK CSKCGIIFIR RSTLSRRKTP MCEKCRKDSC DATA SEQUENCE QEAALNKDEG NESGKKTSGP 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 0.000 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 1 G C 0.000 174.900 174.900 0.001 0.000 0.000 1 G CA 0.000 45.100 45.100 0.001 0.000 0.000 2 S N 1.325 117.026 115.700 0.001 0.000 2.552 2 S HA 0.134 4.604 4.470 0.000 0.000 0.272 2 S C -1.167 173.434 174.600 0.000 0.000 1.150 2 S CA -0.303 57.897 58.200 0.000 0.000 0.849 2 S CB 1.757 64.957 63.200 0.001 0.000 1.113 2 S HN -0.100 8.211 8.310 0.001 0.000 0.458 3 S N 1.753 117.453 115.700 0.000 0.000 2.510 3 S HA 0.181 4.651 4.470 0.000 0.000 0.279 3 S C 0.149 174.749 174.600 0.000 0.000 1.284 3 S CA 0.297 58.497 58.200 0.000 0.000 1.059 3 S CB 0.186 63.386 63.200 0.000 0.000 0.901 3 S HN 0.134 8.444 8.310 0.000 0.000 0.491 4 G N 3.147 111.947 108.800 0.000 0.000 3.212 4 G HA2 0.238 4.198 3.960 0.001 0.000 0.188 4 G HA3 0.238 4.198 3.960 0.001 0.000 0.188 4 G C -1.031 173.870 174.900 0.001 0.000 1.254 4 G CA -0.423 44.678 45.100 0.001 0.000 0.957 4 G HN 0.006 8.296 8.290 0.000 0.000 0.596 5 S N 0.535 116.235 115.700 0.001 0.000 2.566 5 S HA -0.047 4.423 4.470 0.001 0.000 0.280 5 S C 0.137 174.737 174.600 0.001 0.000 1.343 5 S CA 0.323 58.524 58.200 0.001 0.000 1.036 5 S CB 0.802 64.003 63.200 0.001 0.000 0.866 5 S HN -0.091 8.220 8.310 0.001 0.000 0.526 6 S N 1.814 117.514 115.700 0.000 0.000 2.552 6 S HA -0.084 4.386 4.470 -0.000 0.000 0.289 6 S C 1.149 175.750 174.600 0.001 0.000 1.304 6 S CA 0.286 58.486 58.200 0.000 0.000 1.063 6 S CB 0.655 63.855 63.200 0.000 0.000 0.848 6 S HN -0.160 8.150 8.310 0.000 0.000 0.499 7 G N 2.981 111.781 108.800 0.000 0.000 2.109 7 G HA2 -0.149 3.811 3.960 0.001 0.000 0.249 7 G HA3 -0.149 3.811 3.960 0.000 0.000 0.249 7 G C -0.782 174.119 174.900 0.001 0.000 1.126 7 G CA 0.216 45.316 45.100 0.001 0.000 0.923 7 G HN 0.256 8.546 8.290 -0.000 0.000 0.439 8 K N 5.250 125.651 120.400 0.002 0.000 2.312 8 K HA -0.091 4.230 4.320 0.003 0.000 0.206 8 K C 0.346 176.949 176.600 0.005 0.000 1.121 8 K CA -0.115 56.173 56.287 0.003 0.000 0.923 8 K CB 0.572 33.074 32.500 0.003 0.000 1.162 8 K HN 0.128 8.379 8.250 0.002 0.000 0.478 9 R N 1.440 121.943 120.500 0.005 0.000 2.498 9 R HA -0.175 4.170 4.340 0.008 0.000 0.334 9 R C -0.636 175.669 176.300 0.008 0.000 1.106 9 R CA 0.674 56.778 56.100 0.007 0.000 0.995 9 R CB -0.904 29.400 30.300 0.007 0.000 0.989 9 R HN 0.011 8.283 8.270 0.004 0.000 0.455 10 Q N 4.087 123.893 119.800 0.010 0.000 2.309 10 Q HA 0.185 4.530 4.340 0.008 0.000 0.270 10 Q C -0.780 175.231 176.000 0.019 0.000 1.023 10 Q CA -0.130 55.679 55.803 0.010 0.000 0.758 10 Q CB 1.783 30.525 28.738 0.006 0.000 1.247 10 Q HN 0.105 8.381 8.270 0.010 0.000 0.455 11 K N 5.839 126.255 120.400 0.026 0.000 3.045 11 K HA 0.222 4.573 4.320 0.051 0.000 0.211 11 K C -1.390 175.249 176.600 0.066 0.000 1.141 11 K CA -0.515 55.802 56.287 0.049 0.000 1.036 11 K CB 0.252 32.784 32.500 0.053 0.000 0.851 11 K HN 0.476 8.737 8.250 0.019 0.000 0.462 12 I N 1.763 122.348 120.570 0.025 0.000 2.301 12 I HA 0.003 4.126 4.170 -0.079 0.000 0.292 12 I C -0.206 175.904 176.117 -0.012 0.000 1.046 12 I CA -0.050 61.229 61.300 -0.035 0.000 1.282 12 I CB -0.058 37.909 38.000 -0.055 0.000 1.409 12 I HN -0.173 7.985 8.210 0.018 0.063 0.484 13 H N 6.992 126.061 119.070 -0.001 0.000 2.523 13 H HA 0.186 4.740 4.556 -0.002 0.000 0.345 13 H C -0.756 174.570 175.328 -0.004 0.000 1.261 13 H CA -1.131 54.915 56.048 -0.002 0.000 1.343 13 H CB 0.503 30.264 29.762 -0.001 0.000 1.650 13 H HN 0.135 8.197 8.280 -0.363 0.000 0.591 14 L N -0.471 120.825 121.223 0.121 0.000 2.479 14 L HA -0.072 4.264 4.340 -0.007 0.000 0.270 14 L C 0.694 177.597 176.870 0.055 0.000 1.236 14 L CA 0.494 55.365 54.840 0.051 0.000 0.823 14 L CB 0.569 42.665 42.059 0.062 0.000 1.098 14 L HN 0.005 8.346 8.230 0.186 0.000 0.500 15 G N 1.960 110.759 108.800 -0.001 0.000 4.713 15 G HA2 0.181 4.166 3.960 0.041 0.000 0.318 15 G HA3 0.181 4.114 3.960 -0.045 0.000 0.318 15 G C -1.461 173.435 174.900 -0.008 0.000 1.435 15 G CA -0.047 45.050 45.100 -0.005 0.000 0.965 15 G HN 0.242 8.525 8.290 -0.012 0.000 0.542 16 D N 3.317 123.721 120.400 0.006 0.000 2.369 16 D HA 0.007 4.632 4.640 -0.026 0.000 0.231 16 D C 1.977 178.259 176.300 -0.031 0.000 0.967 16 D CA 0.449 54.441 54.000 -0.014 0.000 0.905 16 D CB 0.634 41.431 40.800 -0.006 0.000 1.044 16 D HN -0.222 8.168 8.370 0.033 0.000 0.487 17 R N -0.645 119.847 120.500 -0.014 0.000 2.208 17 R HA -0.286 4.036 4.340 -0.030 0.000 0.262 17 R C -0.508 175.739 176.300 -0.089 0.000 1.166 17 R CA 1.858 57.940 56.100 -0.030 0.000 0.987 17 R CB -0.902 29.400 30.300 0.002 0.000 0.887 17 R HN 0.106 8.382 8.270 0.010 0.000 0.459 18 S N -3.115 112.529 115.700 -0.095 0.000 2.931 18 S HA -0.082 4.470 4.470 -0.221 -0.214 0.342 18 S C 0.186 174.620 174.600 -0.276 0.000 1.220 18 S CA 0.956 59.047 58.200 -0.182 0.000 1.045 18 S CB -0.124 63.006 63.200 -0.117 0.000 0.758 18 S HN -0.474 7.787 8.310 -0.049 0.020 0.508 19 Q N 6.022 125.493 119.800 -0.547 0.000 2.377 19 Q HA 0.232 4.391 4.340 -0.302 0.000 0.271 19 Q C -1.286 174.356 176.000 -0.597 0.000 1.077 19 Q CA -1.288 54.193 55.803 -0.537 0.000 0.820 19 Q CB 4.939 33.359 28.738 -0.530 0.000 1.347 19 Q HN 0.578 8.366 8.270 -0.804 0.000 0.444 20 K N 4.372 124.616 120.400 -0.259 0.000 2.248 20 K HA 0.056 4.456 4.320 -0.100 -0.141 0.281 20 K C -0.448 176.173 176.600 0.036 0.000 1.054 20 K CA -0.615 55.611 56.287 -0.101 0.000 0.903 20 K CB 0.552 33.024 32.500 -0.047 0.000 1.077 20 K HN 0.139 8.277 8.250 -0.187 0.000 0.474 21 C N 8.151 127.570 119.300 0.199 0.000 2.745 21 C HA 0.134 5.039 4.460 0.387 -0.212 0.387 21 C C 1.141 176.209 174.990 0.129 0.000 1.312 21 C CA 0.496 59.682 59.018 0.280 0.000 2.204 21 C CB 1.007 28.914 27.740 0.279 0.000 2.686 21 C HN 0.435 8.788 8.230 0.205 0.000 0.705 22 S N 3.069 118.831 115.700 0.104 0.000 2.527 22 S HA 0.102 4.603 4.470 0.052 0.000 0.227 22 S C 1.127 175.753 174.600 0.044 0.000 1.059 22 S CA 2.081 60.317 58.200 0.061 0.000 0.919 22 S CB 0.361 63.592 63.200 0.051 0.000 0.805 22 S HN 0.443 8.824 8.310 0.119 0.000 0.500 23 K N 1.187 121.612 120.400 0.043 0.000 1.973 23 K HA -0.121 4.211 4.320 0.020 0.000 0.210 23 K C 1.349 177.964 176.600 0.025 0.000 1.045 23 K CA 2.125 58.426 56.287 0.025 0.000 0.937 23 K CB 0.540 33.047 32.500 0.012 0.000 0.721 23 K HN -0.054 8.228 8.250 0.053 0.000 0.438 24 C N -4.882 114.437 119.300 0.032 0.000 2.524 24 C HA 0.246 4.719 4.460 0.022 0.000 0.284 24 C C 0.542 175.557 174.990 0.041 0.000 1.346 24 C CA -0.154 58.882 59.018 0.030 0.000 1.739 24 C CB 1.485 29.241 27.740 0.026 0.000 2.119 24 C HN -0.227 8.025 8.230 0.037 0.000 0.501 25 G N 0.964 109.801 108.800 0.063 0.000 2.167 25 G HA2 -0.331 3.838 3.960 0.070 0.000 0.194 25 G HA3 -0.331 3.655 3.960 0.043 0.000 0.194 25 G C -0.993 173.950 174.900 0.070 0.000 1.027 25 G CA -0.190 44.947 45.100 0.062 0.000 0.717 25 G HN -0.059 8.278 8.290 0.079 0.000 0.501 26 I N -0.765 119.870 120.570 0.109 0.000 2.664 26 I HA 0.204 4.418 4.170 0.075 0.000 0.308 26 I C -1.297 174.914 176.117 0.157 0.000 0.984 26 I CA -1.563 59.807 61.300 0.116 0.000 1.213 26 I CB 2.182 40.251 38.000 0.115 0.000 1.379 26 I HN -0.749 7.539 8.210 0.131 0.000 0.501 27 I N 4.176 124.807 120.570 0.102 0.000 2.325 27 I HA 0.139 4.287 4.170 -0.036 0.000 0.291 27 I C -0.081 176.110 176.117 0.124 0.000 1.019 27 I CA -1.010 60.314 61.300 0.041 0.000 1.302 27 I CB -1.509 36.490 38.000 -0.002 0.000 1.401 27 I HN 0.108 8.366 8.210 0.080 0.000 0.485 28 F N 4.132 124.086 119.950 0.007 0.000 2.692 28 F HA 0.399 4.931 4.527 0.009 0.000 0.320 28 F C -2.456 173.352 175.800 0.013 0.000 1.123 28 F CA -2.461 55.544 58.000 0.009 0.000 0.961 28 F CB 3.189 42.194 39.000 0.008 0.000 1.383 28 F HN 0.158 8.230 8.300 -0.381 0.000 0.483 29 I N 0.739 121.461 120.570 0.253 0.000 2.307 29 I HA 0.178 4.314 4.170 -0.056 0.000 0.289 29 I C -0.323 175.964 176.117 0.283 0.000 1.021 29 I CA -1.445 59.927 61.300 0.120 0.000 1.224 29 I CB -0.241 37.826 38.000 0.111 0.000 1.376 29 I HN 0.256 8.704 8.210 0.397 0.000 0.470 30 R N 6.998 127.582 120.500 0.141 0.000 2.446 30 R HA -0.145 4.514 4.340 0.533 0.000 0.314 30 R C -0.249 176.142 176.300 0.151 0.000 1.003 30 R CA 0.765 57.021 56.100 0.260 0.000 1.018 30 R CB 0.356 30.733 30.300 0.127 0.000 0.945 30 R HN 0.256 8.477 8.270 -0.082 0.000 0.419 31 R N 3.813 124.401 120.500 0.146 0.000 2.873 31 R HA 0.294 4.674 4.340 0.066 0.000 0.264 31 R C -0.874 175.461 176.300 0.058 0.000 1.026 31 R CA -1.716 54.433 56.100 0.081 0.000 1.002 31 R CB 0.553 30.893 30.300 0.068 0.000 1.174 31 R HN 0.098 8.477 8.270 0.182 0.000 0.488 32 S N 2.516 118.238 115.700 0.037 0.000 2.784 32 S HA -0.145 4.342 4.470 0.028 0.000 0.322 32 S C -1.348 173.266 174.600 0.023 0.000 1.234 32 S CA 1.904 60.120 58.200 0.026 0.000 1.064 32 S CB 0.046 63.256 63.200 0.017 0.000 0.787 32 S HN 0.250 8.579 8.310 0.032 0.000 0.506 33 T N 3.561 118.128 114.554 0.022 0.000 2.982 33 T HA -0.020 4.336 4.350 0.009 0.000 0.321 33 T C -0.946 173.761 174.700 0.012 0.000 1.229 33 T CA -1.082 61.027 62.100 0.015 0.000 1.044 33 T CB 1.187 70.064 68.868 0.015 0.000 1.184 33 T HN -0.065 8.190 8.240 0.025 0.000 0.477 34 L N 5.110 126.336 121.223 0.006 0.000 2.623 34 L HA -0.013 4.331 4.340 0.007 0.000 0.281 34 L C 0.022 176.895 176.870 0.006 0.000 1.150 34 L CA -0.395 54.448 54.840 0.005 0.000 0.965 34 L CB -0.798 41.262 42.059 0.002 0.000 1.303 34 L HN 0.395 8.627 8.230 0.003 0.000 0.467 35 S N 2.225 117.931 115.700 0.010 0.000 3.225 35 S HA -0.261 4.218 4.470 0.015 0.000 0.378 35 S C -0.149 174.455 174.600 0.007 0.000 1.190 35 S CA 1.442 59.649 58.200 0.011 0.000 1.104 35 S CB 0.470 63.678 63.200 0.012 0.000 0.795 35 S HN 0.147 8.464 8.310 0.011 0.000 0.517 36 R N 5.770 126.274 120.500 0.006 0.000 2.306 36 R HA 0.014 4.356 4.340 0.003 0.000 0.183 36 R C -0.758 175.545 176.300 0.004 0.000 0.937 36 R CA 0.437 56.538 56.100 0.003 0.000 1.118 36 R CB 1.116 31.415 30.300 -0.002 0.000 1.224 36 R HN 0.168 8.443 8.270 0.008 0.000 0.597 37 R N 0.020 120.523 120.500 0.006 0.000 2.664 37 R HA 0.220 4.564 4.340 0.007 0.000 0.286 37 R C -0.200 176.109 176.300 0.015 0.000 0.967 37 R CA -0.742 55.363 56.100 0.008 0.000 0.933 37 R CB 1.022 31.325 30.300 0.005 0.000 1.146 37 R HN -0.082 8.191 8.270 0.006 0.000 0.468 38 K N 3.747 124.156 120.400 0.015 0.000 3.001 38 K HA 0.017 4.350 4.320 0.021 0.000 0.257 38 K C -0.927 175.687 176.600 0.024 0.000 1.290 38 K CA -0.049 56.249 56.287 0.019 0.000 1.252 38 K CB -1.162 31.346 32.500 0.014 0.000 1.656 38 K HN 0.391 8.648 8.250 0.012 0.000 0.351 39 T N 0.366 114.939 114.554 0.032 0.000 3.047 39 T HA 0.202 4.578 4.350 0.042 0.000 0.340 39 T C -2.714 172.027 174.700 0.068 0.000 1.421 39 T CA -1.854 60.272 62.100 0.043 0.000 1.090 39 T CB 1.544 70.432 68.868 0.033 0.000 1.292 39 T HN -0.544 7.636 8.240 0.032 0.080 0.480 40 P HA 0.173 4.728 4.420 0.225 0.000 0.268 40 P C -2.124 175.304 177.300 0.213 0.000 1.282 40 P CA 0.099 63.314 63.100 0.193 0.000 0.880 40 P CB -0.211 31.591 31.700 0.170 0.000 0.971 41 M N 3.067 122.737 119.600 0.117 0.000 2.294 41 M HA 0.325 4.811 4.480 0.011 0.000 0.335 41 M C -0.054 175.954 176.300 -0.486 0.000 1.079 41 M CA -1.434 53.830 55.300 -0.059 0.000 0.982 41 M CB 3.730 36.285 32.600 -0.074 0.000 1.651 41 M HN -0.362 7.994 8.290 0.110 0.000 0.437 42 C N 2.859 121.810 119.300 -0.582 0.000 2.539 42 C HA 0.297 3.091 4.460 -2.777 0.000 0.392 42 C C 1.560 176.194 174.990 -0.593 0.000 1.269 42 C CA -2.446 55.902 59.018 -1.117 0.000 2.250 42 C CB 1.810 29.325 27.740 -0.375 0.000 2.584 42 C HN 0.293 8.390 8.230 -0.221 0.000 0.589 43 E N 4.297 124.165 120.200 -0.554 0.000 2.200 43 E HA -0.614 3.589 4.350 -0.245 0.000 0.211 43 E C 1.663 178.160 176.600 -0.171 0.000 1.048 43 E CA 4.336 60.577 56.400 -0.265 0.000 0.851 43 E CB -0.248 29.357 29.700 -0.159 0.000 0.747 43 E HN 0.590 8.499 8.360 -0.752 0.000 0.462 44 K N -1.476 118.837 120.400 -0.145 0.000 2.001 44 K HA -0.222 4.060 4.320 -0.065 0.000 0.214 44 K C 2.055 178.605 176.600 -0.083 0.000 1.050 44 K CA 3.023 59.259 56.287 -0.085 0.000 0.934 44 K CB -0.230 32.237 32.500 -0.055 0.000 0.718 44 K HN -0.106 8.036 8.250 -0.165 0.009 0.443 45 C N -1.660 117.581 119.300 -0.098 0.000 2.413 45 C HA -0.233 4.197 4.460 -0.051 0.000 0.276 45 C C 2.855 177.797 174.990 -0.079 0.000 1.236 45 C CA 2.982 61.955 59.018 -0.075 0.000 1.735 45 C CB -1.623 26.075 27.740 -0.070 0.000 2.031 45 C HN -0.516 7.641 8.230 -0.122 0.000 0.474 46 R N -0.358 120.073 120.500 -0.115 0.000 2.134 46 R HA -0.465 3.827 4.340 -0.080 0.000 0.248 46 R C 2.473 178.734 176.300 -0.065 0.000 1.143 46 R CA 3.205 59.247 56.100 -0.096 0.000 0.957 46 R CB -0.558 29.666 30.300 -0.126 0.000 0.867 46 R HN 0.221 8.391 8.270 -0.166 0.000 0.441 47 K N -3.097 117.265 120.400 -0.064 0.000 2.113 47 K HA -0.250 4.046 4.320 -0.041 0.000 0.208 47 K C 1.987 178.566 176.600 -0.034 0.000 1.047 47 K CA 2.683 58.944 56.287 -0.044 0.000 0.928 47 K CB -0.256 32.219 32.500 -0.041 0.000 0.716 47 K HN -0.571 7.626 8.250 -0.078 0.006 0.446 48 D N -0.717 119.662 120.400 -0.035 0.000 3.008 48 D HA 0.102 4.729 4.640 -0.021 0.000 0.242 48 D C -0.292 175.994 176.300 -0.024 0.000 1.222 48 D CA -1.559 52.425 54.000 -0.026 0.000 0.883 48 D CB -1.619 39.167 40.800 -0.023 0.000 1.110 48 D HN -0.145 8.066 8.370 -0.043 0.133 0.455 49 S N -0.401 115.284 115.700 -0.024 0.000 2.469 49 S HA -0.336 4.121 4.470 -0.022 0.000 0.238 49 S C 0.439 175.031 174.600 -0.014 0.000 0.998 49 S CA 1.790 59.978 58.200 -0.020 0.000 0.957 49 S CB 0.218 63.406 63.200 -0.020 0.000 0.764 49 S HN -0.381 7.813 8.310 -0.026 0.101 0.514 50 C N -1.453 117.839 119.300 -0.013 0.000 4.424 50 C HA -0.290 4.164 4.460 -0.010 0.000 0.304 50 C C 0.052 175.037 174.990 -0.009 0.000 1.344 50 C CA 0.930 59.943 59.018 -0.010 0.000 2.033 50 C CB -1.053 26.682 27.740 -0.008 0.000 1.264 50 C HN 0.179 8.342 8.230 -0.015 0.058 0.750 51 Q N 0.770 120.564 119.800 -0.009 0.000 2.462 51 Q HA -0.063 4.272 4.340 -0.007 0.000 0.224 51 Q C 0.046 176.041 176.000 -0.007 0.000 0.911 51 Q CA 0.882 56.680 55.803 -0.008 0.000 0.925 51 Q CB 1.110 29.843 28.738 -0.009 0.000 1.063 51 Q HN -0.015 8.249 8.270 -0.011 0.000 0.572 52 E N 0.947 121.142 120.200 -0.008 0.000 2.168 52 E HA -0.141 4.205 4.350 -0.006 0.000 0.254 52 E C -0.173 176.424 176.600 -0.006 0.000 1.228 52 E CA 0.090 56.486 56.400 -0.007 0.000 0.956 52 E CB -1.044 28.651 29.700 -0.007 0.000 1.031 52 E HN 0.151 8.506 8.360 -0.009 0.000 0.441 53 A N 4.861 127.678 122.820 -0.005 0.000 1.887 53 A HA -0.059 4.258 4.320 -0.004 0.000 0.212 53 A C -0.192 177.390 177.584 -0.004 0.000 1.198 53 A CA 0.906 52.941 52.037 -0.004 0.000 0.628 53 A CB 0.473 19.471 19.000 -0.004 0.000 0.847 53 A HN -0.081 8.066 8.150 -0.005 0.000 0.449 54 A N -0.819 121.999 122.820 -0.004 0.000 2.462 54 A HA 0.021 4.339 4.320 -0.003 0.000 0.243 54 A C 0.891 178.473 177.584 -0.004 0.000 1.076 54 A CA -0.340 51.695 52.037 -0.003 0.000 0.773 54 A CB 0.520 19.518 19.000 -0.003 0.000 1.010 54 A HN -0.085 8.063 8.150 -0.004 0.000 0.493 55 L N 0.062 121.283 121.223 -0.003 0.000 2.089 55 L HA -0.258 4.080 4.340 -0.004 0.000 0.213 55 L C 1.058 177.926 176.870 -0.004 0.000 1.079 55 L CA 1.760 56.598 54.840 -0.003 0.000 0.758 55 L CB -0.637 41.420 42.059 -0.003 0.000 0.891 55 L HN 0.165 8.393 8.230 -0.003 0.000 0.433 56 N N -1.451 117.247 118.700 -0.003 0.000 2.237 56 N HA -0.217 4.521 4.740 -0.003 0.000 0.222 56 N C -0.328 175.179 175.510 -0.004 0.000 1.311 56 N CA 0.861 53.909 53.050 -0.003 0.000 0.880 56 N CB 0.669 39.154 38.487 -0.003 0.000 1.106 56 N HN -0.296 8.069 8.380 -0.003 0.013 0.435 57 K N -1.968 118.430 120.400 -0.004 0.000 2.509 57 K HA 0.124 4.441 4.320 -0.005 0.000 0.205 57 K C -1.210 175.387 176.600 -0.005 0.000 1.336 57 K CA 0.687 56.971 56.287 -0.005 0.000 0.912 57 K CB 1.250 33.747 32.500 -0.005 0.000 1.568 57 K HN 0.089 8.337 8.250 -0.004 0.000 0.475 58 D N -0.343 120.055 120.400 -0.004 0.000 2.891 58 D HA 0.197 4.835 4.640 -0.004 0.000 0.224 58 D C -1.232 175.066 176.300 -0.003 0.000 1.321 58 D CA -0.028 53.970 54.000 -0.004 0.000 0.929 58 D CB 2.306 43.104 40.800 -0.004 0.000 1.551 58 D HN -0.063 8.305 8.370 -0.004 0.000 0.574 59 E N 2.665 122.864 120.200 -0.003 0.000 2.939 59 E HA 0.082 4.430 4.350 -0.003 0.000 0.215 59 E C -0.388 176.211 176.600 -0.002 0.000 1.025 59 E CA -0.112 56.286 56.400 -0.003 0.000 1.259 59 E CB -0.378 29.320 29.700 -0.002 0.000 1.228 59 E HN 0.252 8.610 8.360 -0.003 0.000 0.443 60 G N 1.111 109.910 108.800 -0.003 0.000 2.580 60 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.204 60 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.204 60 G C -1.553 173.346 174.900 -0.003 0.000 1.107 60 G CA -0.528 44.571 45.100 -0.002 0.000 0.881 60 G HN -0.032 8.187 8.290 -0.003 0.069 0.497 61 N N -0.100 118.598 118.700 -0.003 0.000 2.599 61 N HA 0.052 4.790 4.740 -0.003 0.000 0.283 61 N C -1.696 173.811 175.510 -0.004 0.000 1.160 61 N CA 0.245 53.293 53.050 -0.003 0.000 0.869 61 N CB 1.436 39.921 38.487 -0.003 0.000 1.448 61 N HN -0.258 8.120 8.380 -0.003 0.000 0.535 62 E N 5.451 125.649 120.200 -0.003 0.000 1.993 62 E HA 0.082 4.430 4.350 -0.004 0.000 0.271 62 E C -0.627 175.971 176.600 -0.004 0.000 1.008 62 E CA -0.643 55.755 56.400 -0.004 0.000 0.814 62 E CB 0.080 29.778 29.700 -0.003 0.000 1.098 62 E HN 0.126 8.485 8.360 -0.003 0.000 0.407 63 S N 5.718 121.415 115.700 -0.005 0.000 2.555 63 S HA -0.102 4.366 4.470 -0.005 0.000 0.293 63 S C 0.310 174.907 174.600 -0.005 0.000 1.248 63 S CA 0.684 58.881 58.200 -0.005 0.000 1.096 63 S CB 0.174 63.370 63.200 -0.007 0.000 0.881 63 S HN -0.146 8.161 8.310 -0.005 0.000 0.498 64 G N 2.554 111.351 108.800 -0.004 0.000 2.530 64 G HA2 0.219 4.176 3.960 -0.004 0.000 0.316 64 G HA3 0.219 4.177 3.960 -0.003 0.000 0.316 64 G C -1.249 173.649 174.900 -0.003 0.000 1.298 64 G CA -0.450 44.648 45.100 -0.004 0.000 0.948 64 G HN -0.082 8.205 8.290 -0.004 0.000 0.486 65 K N 1.459 121.857 120.400 -0.003 0.000 2.295 65 K HA -0.012 4.306 4.320 -0.003 0.000 0.270 65 K C 0.123 176.722 176.600 -0.002 0.000 1.011 65 K CA -0.071 56.215 56.287 -0.003 0.000 0.953 65 K CB 0.761 33.259 32.500 -0.003 0.000 0.956 65 K HN 0.062 8.310 8.250 -0.004 0.000 0.477 66 K N 1.962 122.361 120.400 -0.001 0.000 2.543 66 K HA -0.222 4.098 4.320 -0.001 0.000 0.279 66 K C -0.418 176.182 176.600 -0.000 0.000 1.001 66 K CA 1.202 57.488 56.287 -0.000 0.000 1.088 66 K CB -0.166 32.334 32.500 0.000 0.000 0.863 66 K HN 0.164 8.414 8.250 -0.001 0.000 0.488 67 T N 1.823 116.376 114.554 -0.000 0.000 2.906 67 T HA 0.109 4.459 4.350 -0.000 0.000 0.295 67 T C -0.644 174.056 174.700 -0.000 0.000 1.061 67 T CA -1.207 60.892 62.100 -0.000 0.000 1.000 67 T CB 1.845 70.713 68.868 -0.001 0.000 1.103 67 T HN 0.153 8.392 8.240 -0.001 0.000 0.486 68 S N 4.838 120.538 115.700 -0.000 0.000 2.673 68 S HA -0.143 4.327 4.470 -0.000 0.000 0.308 68 S C 0.861 175.460 174.600 -0.001 0.000 1.246 68 S CA 0.870 59.070 58.200 -0.001 0.000 1.077 68 S CB 0.215 63.414 63.200 -0.001 0.000 0.814 68 S HN 0.172 8.482 8.310 -0.000 0.000 0.503 69 G N 4.458 113.258 108.800 -0.000 0.000 2.750 69 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.686 69 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.686 69 G C -2.530 172.370 174.900 -0.001 0.000 1.395 69 G CA -0.832 44.267 45.100 -0.001 0.000 0.918 69 G HN 0.145 8.435 8.290 -0.000 0.000 0.594 70 P HA 0.024 4.443 4.420 -0.001 0.000 0.275 70 P C -0.786 176.514 177.300 -0.001 0.000 1.270 70 P CA -0.940 62.160 63.100 -0.001 0.000 0.791 70 P CB 0.946 32.646 31.700 -0.001 0.000 1.089 71 S N 0.846 116.546 115.700 -0.001 0.000 2.474 71 S HA 0.255 4.725 4.470 -0.001 0.000 0.320 71 S C -0.712 173.887 174.600 -0.001 0.000 1.067 71 S CA 0.031 58.231 58.200 -0.001 0.000 1.127 71 S CB -0.740 62.460 63.200 -0.001 0.000 0.971 71 S HN 0.017 8.327 8.310 -0.001 0.000 0.472 72 S N 3.972 119.672 115.700 -0.001 0.000 2.618 72 S HA 0.483 4.953 4.470 -0.001 0.000 0.277 72 S C -0.702 173.897 174.600 -0.001 0.000 1.138 72 S CA 0.190 58.390 58.200 -0.001 0.000 0.844 72 S CB 1.085 64.285 63.200 -0.001 0.000 1.127 72 S HN 0.292 8.601 8.310 -0.001 0.000 0.474 73 G N 0.000 108.800 108.800 -0.001 0.000 5.446 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 73 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 73 G HN 0.000 8.290 8.290 -0.001 0.000 0.925