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 2con_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVRE ARSYILRCHG CFKTTSDMNR VFCGHCGNKT LKKVSVTIND DATA SEQUENCE DGTLHMHFSR NPKVLNPRGL RYSSGPSSG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 1.490 117.191 115.700 0.002 0.000 2.566 2 S HA 0.406 4.878 4.470 0.002 0.000 0.280 2 S C -0.593 174.009 174.600 0.003 0.000 1.343 2 S CA 0.588 58.789 58.200 0.002 0.000 1.036 2 S CB 0.518 63.719 63.200 0.002 0.000 0.866 2 S HN 0.189 8.500 8.310 0.002 0.000 0.526 3 S N 1.080 116.782 115.700 0.003 0.000 2.649 3 S HA 0.209 4.681 4.470 0.003 0.000 0.274 3 S C -0.418 174.184 174.600 0.003 0.000 1.176 3 S CA -0.253 57.949 58.200 0.003 0.000 0.988 3 S CB 1.823 65.025 63.200 0.003 0.000 1.071 3 S HN 0.430 8.742 8.310 0.003 0.000 0.478 4 G N 2.396 111.198 108.800 0.003 0.000 2.543 4 G HA2 0.708 4.670 3.960 0.003 0.000 0.267 4 G HA3 0.708 4.670 3.960 0.003 0.000 0.267 4 G C -1.461 173.442 174.900 0.004 0.000 1.406 4 G CA -0.466 44.636 45.100 0.003 0.000 1.048 4 G HN 0.442 8.734 8.290 0.003 0.000 0.548 5 S N -1.419 114.283 115.700 0.004 0.000 2.560 5 S HA 0.353 4.825 4.470 0.004 0.000 0.283 5 S C -1.419 173.183 174.600 0.004 0.000 1.141 5 S CA -0.412 57.791 58.200 0.004 0.000 0.902 5 S CB 2.564 65.767 63.200 0.004 0.000 1.104 5 S HN 0.355 8.667 8.310 0.003 0.000 0.454 6 S N 1.441 117.143 115.700 0.004 0.000 2.627 6 S HA 0.545 5.017 4.470 0.003 0.000 0.283 6 S C -1.091 173.511 174.600 0.004 0.000 1.127 6 S CA -0.086 58.116 58.200 0.004 0.000 0.863 6 S CB 1.698 64.900 63.200 0.003 0.000 1.121 6 S HN 0.573 8.886 8.310 0.004 0.000 0.479 7 G N 2.770 111.572 108.800 0.004 0.000 2.164 7 G HA2 -0.180 3.782 3.960 0.004 0.000 0.259 7 G HA3 -0.180 3.782 3.960 0.004 0.000 0.259 7 G C -1.350 173.553 174.900 0.005 0.000 0.894 7 G CA 0.205 45.308 45.100 0.004 0.000 0.961 7 G HN -0.086 8.206 8.290 0.003 0.000 0.369 8 V N 4.733 124.651 119.914 0.006 0.000 2.370 8 V HA 0.208 4.332 4.120 0.007 0.000 0.283 8 V C -0.305 175.793 176.094 0.008 0.000 1.023 8 V CA -0.838 61.466 62.300 0.007 0.000 0.857 8 V CB 1.510 33.338 31.823 0.009 0.000 0.985 8 V HN -0.151 8.042 8.190 0.006 0.000 0.443 9 R N 6.964 127.468 120.500 0.007 0.000 2.652 9 R HA 0.096 4.439 4.340 0.006 0.000 0.272 9 R C -0.502 175.804 176.300 0.010 0.000 1.162 9 R CA -0.607 55.497 56.100 0.007 0.000 1.199 9 R CB 0.577 30.880 30.300 0.004 0.000 1.166 9 R HN 0.145 8.419 8.270 0.007 0.000 0.597 10 E N -0.030 120.176 120.200 0.010 0.000 2.324 10 E HA -0.013 4.348 4.350 0.018 0.000 0.271 10 E C -0.337 176.273 176.600 0.016 0.000 1.028 10 E CA -0.155 56.253 56.400 0.014 0.000 0.890 10 E CB -0.158 29.549 29.700 0.012 0.000 1.004 10 E HN 0.139 8.503 8.360 0.007 0.000 0.431 11 A N 3.658 126.494 122.820 0.027 0.000 2.342 11 A HA 0.292 4.626 4.320 0.024 0.000 0.323 11 A C -0.375 177.248 177.584 0.066 0.000 1.125 11 A CA -0.370 51.689 52.037 0.035 0.000 0.785 11 A CB 1.517 20.538 19.000 0.034 0.000 1.221 11 A HN 0.096 8.264 8.150 0.031 0.000 0.463 12 R N 3.381 123.928 120.500 0.078 0.000 2.402 12 R HA 0.227 4.704 4.340 0.228 0.000 0.290 12 R C -0.678 175.807 176.300 0.308 0.000 1.321 12 R CA -1.161 55.051 56.100 0.186 0.000 1.283 12 R CB -0.256 30.074 30.300 0.051 0.000 1.111 12 R HN 0.307 8.602 8.270 0.042 0.000 0.578 13 S N 4.994 120.844 115.700 0.250 0.000 2.457 13 S HA -0.095 4.476 4.470 0.168 0.000 0.294 13 S C -0.936 173.822 174.600 0.263 0.000 1.201 13 S CA 0.733 59.051 58.200 0.196 0.000 1.112 13 S CB 0.249 63.495 63.200 0.076 0.000 1.018 13 S HN 0.367 8.782 8.310 0.174 0.000 0.511 14 Y N 3.918 124.213 120.300 -0.008 0.000 2.659 14 Y HA 0.352 4.959 4.550 -0.015 -0.065 0.333 14 Y C -0.511 175.379 175.900 -0.017 0.000 1.064 14 Y CA -0.908 57.185 58.100 -0.012 0.000 1.141 14 Y CB 4.320 42.776 38.460 -0.007 0.000 1.316 14 Y HN -0.534 7.936 8.280 0.316 0.000 0.509 15 I N -8.585 112.052 120.570 0.112 0.000 3.066 15 I HA 0.461 4.666 4.170 0.057 0.000 0.307 15 I C -2.238 173.899 176.117 0.032 0.000 1.366 15 I CA -1.641 59.685 61.300 0.044 0.000 0.972 15 I CB 3.823 41.812 38.000 -0.019 0.000 1.307 15 I HN 0.595 8.871 8.210 0.109 0.000 0.470 16 L N 0.794 122.025 121.223 0.013 0.000 2.265 16 L HA 0.496 5.018 4.340 0.018 -0.171 0.289 16 L C -0.799 176.048 176.870 -0.039 0.000 1.033 16 L CA -1.028 53.814 54.840 0.004 0.000 0.814 16 L CB 1.002 43.071 42.059 0.017 0.000 1.203 16 L HN 0.088 8.324 8.230 0.010 0.000 0.423 17 R N 4.321 124.784 120.500 -0.062 0.000 2.215 17 R HA 0.350 4.717 4.340 -0.181 -0.136 0.336 17 R C -0.495 175.760 176.300 -0.075 0.000 0.996 17 R CA -1.105 54.907 56.100 -0.148 0.000 0.847 17 R CB 1.201 31.349 30.300 -0.254 0.000 1.127 17 R HN 0.129 8.379 8.270 -0.032 0.000 0.465 18 C N 6.549 125.811 119.300 -0.063 0.000 2.779 18 C HA -0.045 4.446 4.460 0.051 0.000 0.334 18 C C 0.345 175.413 174.990 0.130 0.000 1.406 18 C CA 0.512 59.547 59.018 0.028 0.000 2.281 18 C CB 0.968 28.715 27.740 0.011 0.000 2.437 18 C HN 0.695 8.756 8.230 -0.100 0.109 0.748 19 H N 1.492 120.607 119.070 0.075 0.000 2.302 19 H HA 0.057 4.767 4.556 0.257 0.000 0.252 19 H C 1.695 177.062 175.328 0.065 0.000 1.017 19 H CA 1.847 57.968 56.048 0.122 0.000 1.404 19 H CB 1.072 30.871 29.762 0.061 0.000 1.394 19 H HN 0.410 8.802 8.280 0.186 0.000 0.560 20 G N 0.531 109.475 108.800 0.240 0.000 2.596 20 G HA2 -0.387 3.671 3.960 0.164 0.000 0.223 20 G HA3 -0.387 3.721 3.960 0.094 -0.092 0.223 20 G C 0.287 175.192 174.900 0.008 0.000 1.120 20 G CA 2.017 47.190 45.100 0.122 0.000 0.752 20 G HN 0.468 8.990 8.290 0.262 -0.074 0.596 21 C N -4.961 114.309 119.300 -0.050 0.000 2.800 21 C HA 0.060 4.391 4.460 -0.216 0.000 0.379 21 C C -0.038 174.882 174.990 -0.117 0.000 1.304 21 C CA -1.971 56.899 59.018 -0.246 0.000 1.960 21 C CB 0.440 27.807 27.740 -0.622 0.000 2.599 21 C HN -0.379 7.824 8.230 -0.002 0.026 0.578 22 F N -0.348 119.463 119.950 -0.232 0.000 3.023 22 F HA -0.386 4.237 4.527 -0.154 -0.189 0.297 22 F C -1.796 173.919 175.800 -0.142 0.000 0.858 22 F CA 0.824 58.713 58.000 -0.185 0.000 1.222 22 F CB -1.936 36.943 39.000 -0.201 0.000 1.263 22 F HN -0.169 8.157 8.300 0.037 -0.003 0.565 23 K N 0.020 120.321 120.400 -0.165 0.000 2.164 23 K HA 0.348 4.602 4.320 -0.110 0.000 0.258 23 K C -1.329 175.202 176.600 -0.114 0.000 0.951 23 K CA -1.858 54.367 56.287 -0.103 0.000 0.844 23 K CB 2.692 35.233 32.500 0.068 0.000 1.099 23 K HN -0.774 7.398 8.250 -0.130 0.000 0.435 24 T N 2.728 117.217 114.554 -0.108 0.000 2.795 24 T HA 0.912 5.462 4.350 -0.097 -0.259 0.282 24 T C -0.036 174.644 174.700 -0.032 0.000 0.980 24 T CA -1.640 60.404 62.100 -0.093 0.000 1.012 24 T CB 1.326 70.118 68.868 -0.127 0.000 0.936 24 T HN 0.194 8.377 8.240 -0.094 0.000 0.457 25 T N 4.826 119.372 114.554 -0.014 0.000 2.824 25 T HA 0.291 4.645 4.350 0.007 0.000 0.282 25 T C -0.376 174.329 174.700 0.008 0.000 0.993 25 T CA -2.005 60.100 62.100 0.007 0.000 0.967 25 T CB 2.410 71.295 68.868 0.027 0.000 0.960 25 T HN -0.010 8.218 8.240 -0.019 0.000 0.441 26 S N 8.666 124.371 115.700 0.008 0.000 2.898 26 S HA -0.131 4.345 4.470 0.011 0.000 0.324 26 S C -0.435 174.177 174.600 0.020 0.000 1.171 26 S CA 1.083 59.290 58.200 0.012 0.000 1.288 26 S CB -0.203 63.002 63.200 0.009 0.000 1.490 26 S HN 0.524 8.837 8.310 0.006 0.000 0.570 27 D N 4.973 125.388 120.400 0.025 0.000 2.625 27 D HA 0.023 4.679 4.640 0.026 0.000 0.203 27 D C -1.481 174.839 176.300 0.033 0.000 1.230 27 D CA 0.372 54.389 54.000 0.029 0.000 0.784 27 D CB 2.093 42.912 40.800 0.032 0.000 1.936 27 D HN -0.154 8.231 8.370 0.025 0.000 0.522 28 M N 1.171 120.789 119.600 0.030 0.000 2.475 28 M HA 0.236 4.738 4.480 0.037 0.000 0.283 28 M C -0.877 175.434 176.300 0.018 0.000 1.165 28 M CA -1.777 53.540 55.300 0.028 0.000 0.976 28 M CB -1.207 31.407 32.600 0.024 0.000 1.428 28 M HN 0.243 8.549 8.290 0.026 0.000 0.495 29 N N -1.667 117.046 118.700 0.023 0.000 2.372 29 N HA 0.077 4.827 4.740 0.016 0.000 0.242 29 N C -0.056 175.475 175.510 0.035 0.000 1.124 29 N CA 0.238 53.302 53.050 0.023 0.000 0.824 29 N CB 2.635 41.135 38.487 0.021 0.000 1.468 29 N HN -0.222 8.354 8.380 0.028 -0.180 0.470 30 R N 0.708 121.235 120.500 0.045 0.000 2.740 30 R HA -0.180 4.210 4.340 0.083 0.000 0.263 30 R C -0.329 176.010 176.300 0.065 0.000 0.997 30 R CA 1.339 57.481 56.100 0.070 0.000 1.108 30 R CB 0.536 30.880 30.300 0.074 0.000 0.969 30 R HN -0.152 8.471 8.270 0.040 -0.330 0.431 31 V N -0.493 119.484 119.914 0.104 0.000 3.612 31 V HA 0.134 4.241 4.120 -0.022 0.000 0.268 31 V C -2.009 174.034 176.094 -0.086 0.000 1.365 31 V CA -0.283 62.026 62.300 0.016 0.000 1.044 31 V CB 1.147 32.981 31.823 0.019 0.000 0.820 31 V HN 0.123 8.419 8.190 0.177 0.000 0.444 32 F N -2.819 117.142 119.950 0.018 0.000 2.509 32 F HA 0.375 5.065 4.527 0.023 -0.150 0.334 32 F C -0.391 175.425 175.800 0.026 0.000 1.060 32 F CA -0.979 57.034 58.000 0.022 0.000 0.997 32 F CB 2.438 41.450 39.000 0.019 0.000 1.271 32 F HN -0.851 7.648 8.300 0.332 0.000 0.488 33 C N 1.394 120.839 119.300 0.243 0.000 2.562 33 C HA 0.428 4.964 4.460 0.127 0.000 0.332 33 C C 0.372 175.459 174.990 0.162 0.000 1.201 33 C CA -2.399 56.713 59.018 0.157 0.000 1.803 33 C CB 3.190 30.998 27.740 0.113 0.000 2.328 33 C HN 0.208 8.624 8.230 0.311 0.000 0.500 34 G N 2.578 111.456 108.800 0.131 0.000 2.645 34 G HA2 -0.051 3.965 3.960 0.094 0.000 0.207 34 G HA3 -0.051 3.957 3.960 0.079 0.000 0.207 34 G C 0.207 175.183 174.900 0.127 0.000 1.145 34 G CA 0.949 46.113 45.100 0.105 0.000 0.831 34 G HN 0.367 8.731 8.290 0.124 0.000 0.563 35 H N 0.727 119.821 119.070 0.039 0.000 2.255 35 H HA -0.296 4.276 4.556 0.027 0.000 0.290 35 H C 1.254 176.607 175.328 0.041 0.000 1.087 35 H CA 2.679 58.748 56.048 0.034 0.000 1.213 35 H CB 0.374 30.155 29.762 0.032 0.000 1.349 35 H HN -0.173 8.237 8.280 0.215 0.000 0.487 36 C N -5.568 113.914 119.300 0.304 0.000 2.406 36 C HA 0.241 4.834 4.460 0.221 0.000 0.343 36 C C 0.659 175.735 174.990 0.144 0.000 1.397 36 C CA 0.054 59.194 59.018 0.204 0.000 2.069 36 C CB 2.470 30.290 27.740 0.133 0.000 2.374 36 C HN -0.208 8.176 8.230 0.257 0.000 0.545 37 G N 2.562 111.451 108.800 0.149 0.000 2.157 37 G HA2 -0.266 4.011 3.960 0.200 0.000 0.118 37 G HA3 -0.266 3.787 3.960 0.155 0.000 0.118 37 G C -0.982 174.033 174.900 0.191 0.000 1.032 37 G CA -0.465 44.740 45.100 0.175 0.000 0.697 37 G HN -0.157 8.222 8.290 0.149 0.000 0.495 38 N N -0.465 118.307 118.700 0.121 0.000 2.381 38 N HA -0.153 4.615 4.740 0.047 0.000 0.241 38 N C -0.493 174.978 175.510 -0.065 0.000 1.279 38 N CA 0.558 53.635 53.050 0.045 0.000 0.896 38 N CB 0.872 39.375 38.487 0.026 0.000 1.118 38 N HN -0.535 7.913 8.380 0.113 0.000 0.438 39 K N -1.017 119.258 120.400 -0.208 0.000 2.437 39 K HA 0.101 3.710 4.320 -1.184 0.000 0.205 39 K C -1.254 175.096 176.600 -0.416 0.000 1.026 39 K CA -0.614 55.314 56.287 -0.598 0.000 1.153 39 K CB 0.587 32.804 32.500 -0.471 0.000 0.863 39 K HN 0.178 8.357 8.250 -0.117 0.000 0.502 40 T N -1.074 113.347 114.554 -0.221 0.000 2.991 40 T HA 0.104 4.357 4.350 -0.162 0.000 0.303 40 T C -1.897 172.762 174.700 -0.068 0.000 1.015 40 T CA -0.136 61.881 62.100 -0.138 0.000 1.007 40 T CB 1.418 70.226 68.868 -0.099 0.000 1.034 40 T HN -0.402 7.658 8.240 -0.162 0.083 0.446 41 L N 5.939 127.133 121.223 -0.049 0.000 2.385 41 L HA 0.205 4.550 4.340 0.010 0.000 0.273 41 L C -1.145 175.731 176.870 0.010 0.000 0.990 41 L CA -0.755 54.080 54.840 -0.007 0.000 0.821 41 L CB 2.446 44.502 42.059 -0.005 0.000 1.279 41 L HN 0.240 8.432 8.230 -0.064 0.000 0.412 42 K N 3.416 123.836 120.400 0.033 0.000 2.183 42 K HA 0.210 4.553 4.320 0.040 0.000 0.274 42 K C -0.794 175.836 176.600 0.049 0.000 1.009 42 K CA -1.362 54.953 56.287 0.047 0.000 0.888 42 K CB 1.399 33.945 32.500 0.077 0.000 1.078 42 K HN 0.168 8.442 8.250 0.041 0.000 0.459 43 K N 4.707 125.146 120.400 0.065 0.000 2.322 43 K HA 0.026 4.525 4.320 0.095 -0.121 0.283 43 K C -0.704 175.969 176.600 0.122 0.000 1.042 43 K CA 0.347 56.697 56.287 0.105 0.000 0.958 43 K CB 0.816 33.388 32.500 0.120 0.000 0.984 43 K HN 0.292 8.578 8.250 0.060 0.000 0.473 44 V N 6.971 126.948 119.914 0.105 0.000 2.841 44 V HA 0.305 4.442 4.120 0.029 0.000 0.310 44 V C -2.166 173.790 176.094 -0.229 0.000 1.090 44 V CA -3.022 59.275 62.300 -0.005 0.000 0.930 44 V CB 4.423 36.220 31.823 -0.045 0.000 1.014 44 V HN 0.790 9.047 8.190 0.113 0.000 0.425 45 S N 6.417 121.806 115.700 -0.519 0.000 2.632 45 S HA 0.059 3.265 4.470 -2.107 0.000 0.267 45 S C -0.972 173.295 174.600 -0.555 0.000 1.276 45 S CA -0.173 57.338 58.200 -1.148 0.000 0.998 45 S CB 1.039 63.628 63.200 -1.020 0.000 0.953 45 S HN 0.116 8.255 8.310 -0.286 0.000 0.547 46 V N -6.202 113.423 119.914 -0.482 0.000 2.932 46 V HA 0.572 4.691 4.120 -0.248 -0.148 0.307 46 V C -0.991 175.006 176.094 -0.162 0.000 1.147 46 V CA -2.088 60.060 62.300 -0.253 0.000 0.951 46 V CB 3.219 34.938 31.823 -0.173 0.000 1.031 46 V HN -0.487 7.334 8.190 -0.615 0.000 0.426 47 T N 5.193 119.685 114.554 -0.104 0.000 2.902 47 T HA 0.253 4.581 4.350 -0.036 0.000 0.283 47 T C -1.005 173.702 174.700 0.011 0.000 1.009 47 T CA -0.584 61.494 62.100 -0.036 0.000 1.051 47 T CB 1.766 70.621 68.868 -0.023 0.000 0.999 47 T HN -0.319 7.854 8.240 -0.111 0.000 0.474 48 I N 1.540 122.120 120.570 0.018 0.000 2.493 48 I HA 0.505 4.851 4.170 0.033 -0.157 0.298 48 I C -0.867 175.272 176.117 0.036 0.000 0.998 48 I CA -2.564 58.753 61.300 0.028 0.000 1.137 48 I CB 1.140 39.151 38.000 0.018 0.000 1.310 48 I HN 0.148 8.365 8.210 0.012 0.000 0.445 49 N N 5.057 123.784 118.700 0.046 0.000 2.292 49 N HA 0.116 4.873 4.740 0.029 0.000 0.303 49 N C 0.073 175.600 175.510 0.029 0.000 1.140 49 N CA -1.226 51.848 53.050 0.041 0.000 0.788 49 N CB 3.075 41.602 38.487 0.066 0.000 1.361 49 N HN 0.112 8.521 8.380 0.048 0.000 0.489 50 D N 2.369 122.782 120.400 0.021 0.000 2.170 50 D HA -0.346 4.302 4.640 0.014 0.000 0.193 50 D C 0.726 177.036 176.300 0.017 0.000 1.004 50 D CA 2.761 56.771 54.000 0.017 0.000 0.860 50 D CB -0.005 40.803 40.800 0.013 0.000 0.931 50 D HN 0.276 8.657 8.370 0.019 0.000 0.448 51 D N -0.994 119.420 120.400 0.022 0.000 2.117 51 D HA -0.078 4.572 4.640 0.016 0.000 0.198 51 D C 0.566 176.876 176.300 0.018 0.000 0.982 51 D CA 1.023 55.035 54.000 0.021 0.000 0.828 51 D CB 0.781 41.598 40.800 0.027 0.000 0.967 51 D HN -0.522 8.174 8.370 0.027 -0.310 0.464 52 G N -1.614 107.200 108.800 0.023 0.000 2.978 52 G HA2 -0.201 3.816 3.960 0.015 0.000 0.193 52 G HA3 -0.201 3.763 3.960 0.008 0.000 0.193 52 G C -1.376 173.528 174.900 0.007 0.000 1.038 52 G CA -0.300 44.808 45.100 0.014 0.000 1.103 52 G HN -0.464 7.764 8.290 0.033 0.081 0.574 53 T N -3.191 111.374 114.554 0.019 0.000 2.916 53 T HA 0.270 4.590 4.350 -0.051 0.000 0.292 53 T C -1.582 173.091 174.700 -0.045 0.000 1.064 53 T CA -2.220 59.866 62.100 -0.024 0.000 1.011 53 T CB 2.407 71.271 68.868 -0.006 0.000 1.152 53 T HN -0.529 7.737 8.240 0.044 0.000 0.510 54 L N 1.065 122.188 121.223 -0.167 0.000 2.313 54 L HA 0.542 5.004 4.340 -0.073 -0.165 0.283 54 L C -0.414 176.254 176.870 -0.336 0.000 1.013 54 L CA -1.032 53.710 54.840 -0.163 0.000 0.816 54 L CB 2.020 44.001 42.059 -0.131 0.000 1.236 54 L HN 0.133 8.237 8.230 -0.210 0.000 0.419 55 H N 3.906 122.908 119.070 -0.112 0.000 2.658 55 H HA 0.299 4.805 4.556 -0.084 0.000 0.337 55 H C -1.416 173.745 175.328 -0.278 0.000 1.009 55 H CA -0.751 55.207 56.048 -0.150 0.000 1.231 55 H CB 2.623 32.301 29.762 -0.140 0.000 1.508 55 H HN 0.139 8.415 8.280 -0.007 0.000 0.517 56 M N 4.585 124.117 119.600 -0.113 0.000 2.046 56 M HA 0.250 4.560 4.480 -0.283 0.000 0.309 56 M C -0.614 175.645 176.300 -0.069 0.000 0.935 56 M CA -1.311 53.900 55.300 -0.149 0.000 0.915 56 M CB 1.052 33.626 32.600 -0.043 0.000 1.474 56 M HN 0.304 8.581 8.290 -0.022 0.000 0.415 57 H N 5.357 124.421 119.070 -0.010 0.000 3.145 57 H HA -0.105 4.310 4.556 -0.235 0.000 0.263 57 H C -0.285 175.019 175.328 -0.040 0.000 1.057 57 H CA 0.074 56.057 56.048 -0.109 0.000 1.477 57 H CB -1.253 28.449 29.762 -0.100 0.000 1.529 57 H HN 0.359 8.270 8.280 -0.616 0.000 0.508 58 F N 3.293 123.330 119.950 0.145 0.000 2.450 58 F HA 0.343 4.929 4.527 0.099 0.000 0.328 58 F C -0.263 175.585 175.800 0.081 0.000 1.068 58 F CA -1.738 56.324 58.000 0.103 0.000 1.007 58 F CB 1.203 40.263 39.000 0.100 0.000 1.251 58 F HN -0.334 7.602 8.300 -0.606 0.000 0.492 59 S N 2.436 118.372 115.700 0.393 0.000 2.474 59 S HA 0.031 4.588 4.470 0.144 0.000 0.276 59 S C -0.432 174.379 174.600 0.351 0.000 1.227 59 S CA 0.092 58.443 58.200 0.251 0.000 1.050 59 S CB 0.562 63.857 63.200 0.158 0.000 0.939 59 S HN 0.121 8.657 8.310 0.376 0.000 0.490 60 R N 4.729 125.381 120.500 0.253 0.000 2.598 60 R HA -0.274 4.319 4.340 0.422 0.000 0.266 60 R C -1.259 175.140 176.300 0.165 0.000 0.977 60 R CA 0.566 56.816 56.100 0.251 0.000 1.097 60 R CB 0.584 30.959 30.300 0.126 0.000 0.911 60 R HN 0.405 8.760 8.270 0.141 0.000 0.419 61 N N 1.590 120.364 118.700 0.123 0.000 2.335 61 N HA 0.296 5.059 4.740 0.037 0.000 0.304 61 N C -2.101 173.425 175.510 0.027 0.000 1.135 61 N CA -1.778 51.295 53.050 0.039 0.000 0.817 61 N CB 1.152 39.620 38.487 -0.032 0.000 1.294 61 N HN 0.140 8.616 8.380 0.159 0.000 0.497 62 P HA 0.004 4.433 4.420 0.014 0.000 0.267 62 P C -1.188 176.111 177.300 -0.002 0.000 1.328 62 P CA 0.004 63.108 63.100 0.007 0.000 0.990 62 P CB -0.470 31.231 31.700 0.001 0.000 1.168 63 K N 5.523 125.926 120.400 0.005 0.000 2.432 63 K HA 0.165 4.479 4.320 -0.009 0.000 0.226 63 K C -0.266 176.335 176.600 0.003 0.000 1.057 63 K CA -1.136 55.151 56.287 -0.000 0.000 1.034 63 K CB -0.379 32.124 32.500 0.005 0.000 1.561 63 K HN -0.022 8.237 8.250 0.014 0.000 0.492 64 V N 1.351 121.265 119.914 -0.001 0.000 3.625 64 V HA -0.023 4.098 4.120 0.003 0.000 0.302 64 V C -0.620 175.475 176.094 0.001 0.000 1.112 64 V CA 0.049 62.349 62.300 0.000 0.000 1.173 64 V CB 0.604 32.425 31.823 -0.002 0.000 1.096 64 V HN 0.245 8.432 8.190 -0.004 0.000 0.486 65 L N 0.999 122.223 121.223 0.001 0.000 2.424 65 L HA 0.512 4.853 4.340 0.001 0.000 0.258 65 L C -1.570 175.301 176.870 0.001 0.000 0.995 65 L CA -0.401 54.440 54.840 0.002 0.000 0.821 65 L CB 2.645 44.707 42.059 0.004 0.000 1.383 65 L HN 0.585 8.816 8.230 0.001 0.000 0.410 66 N N 2.217 120.917 118.700 0.001 0.000 2.443 66 N HA 0.563 5.303 4.740 0.000 0.000 0.293 66 N C -2.782 172.729 175.510 0.002 0.000 1.159 66 N CA -1.725 51.325 53.050 0.001 0.000 0.904 66 N CB 0.556 39.043 38.487 0.000 0.000 1.214 66 N HN 0.342 8.723 8.380 0.001 0.000 0.513 67 P HA 0.274 4.695 4.420 0.002 0.000 0.271 67 P C -1.243 176.058 177.300 0.003 0.000 1.218 67 P CA -0.186 62.915 63.100 0.002 0.000 0.780 67 P CB 0.927 32.627 31.700 0.000 0.000 0.901 68 R N 0.309 120.811 120.500 0.004 0.000 2.549 68 R HA 0.635 4.979 4.340 0.005 0.000 0.259 68 R C 0.527 176.830 176.300 0.005 0.000 1.095 68 R CA -0.054 56.050 56.100 0.005 0.000 1.148 68 R CB 0.829 31.133 30.300 0.007 0.000 1.181 68 R HN 0.516 8.788 8.270 0.003 0.000 0.571 69 G N -0.555 108.250 108.800 0.008 0.000 3.209 69 G HA2 0.615 4.578 3.960 0.006 0.000 0.236 69 G HA3 0.615 4.580 3.960 0.009 0.000 0.236 69 G C -1.819 173.089 174.900 0.014 0.000 1.329 69 G CA -0.508 44.597 45.100 0.009 0.000 1.015 69 G HN 0.303 8.598 8.290 0.009 0.000 0.571 70 L N -3.788 117.447 121.223 0.020 0.000 2.479 70 L HA 0.538 4.896 4.340 0.032 0.000 0.255 70 L C -1.311 175.589 176.870 0.050 0.000 1.026 70 L CA -0.562 54.298 54.840 0.033 0.000 0.842 70 L CB 2.151 44.229 42.059 0.031 0.000 1.444 70 L HN -0.141 8.099 8.230 0.017 0.000 0.409 71 R N 0.162 120.704 120.500 0.070 0.000 2.778 71 R HA 0.428 4.821 4.340 0.089 0.000 0.277 71 R C -1.640 174.765 176.300 0.175 0.000 0.977 71 R CA -0.623 55.533 56.100 0.092 0.000 0.950 71 R CB 1.564 31.897 30.300 0.056 0.000 1.165 71 R HN 0.080 8.389 8.270 0.065 0.000 0.474 72 Y N 0.487 120.787 120.300 0.001 0.000 2.698 72 Y HA 0.301 4.852 4.550 0.001 0.000 0.332 72 Y C -1.077 174.823 175.900 0.000 0.000 1.119 72 Y CA -0.683 57.417 58.100 0.001 0.000 1.109 72 Y CB 1.549 40.009 38.460 0.000 0.000 1.308 72 Y HN 0.016 8.404 8.280 0.180 0.000 0.499 73 S N -0.366 114.920 115.700 -0.689 0.000 2.720 73 S HA 0.565 4.922 4.470 -0.189 0.000 0.287 73 S C -2.292 172.034 174.600 -0.456 0.000 1.168 73 S CA -0.702 57.245 58.200 -0.422 0.000 0.832 73 S CB 2.074 65.080 63.200 -0.324 0.000 1.166 73 S HN 0.384 7.533 8.310 -1.936 0.000 0.493 74 S N -1.042 114.535 115.700 -0.206 0.000 2.705 74 S HA 0.680 5.074 4.470 -0.126 0.000 0.280 74 S C -1.834 172.721 174.600 -0.076 0.000 1.174 74 S CA -0.796 57.339 58.200 -0.108 0.000 0.823 74 S CB 2.622 65.812 63.200 -0.016 0.000 1.162 74 S HN 0.400 8.616 8.310 -0.156 0.000 0.487 75 G N 0.172 108.948 108.800 -0.039 0.000 2.782 75 G HA2 0.506 4.447 3.960 -0.032 0.000 0.304 75 G HA3 0.506 4.447 3.960 -0.033 0.000 0.304 75 G C -2.844 172.048 174.900 -0.012 0.000 1.315 75 G CA -0.612 44.470 45.100 -0.029 0.000 0.791 75 G HN 0.314 8.592 8.290 -0.020 0.000 0.519 76 P HA 0.341 4.759 4.420 -0.003 0.000 0.282 76 P C -1.156 176.144 177.300 0.000 0.000 1.286 76 P CA -0.288 62.809 63.100 -0.004 0.000 0.777 76 P CB 1.107 32.804 31.700 -0.005 0.000 1.184 77 S N -1.995 113.706 115.700 0.002 0.000 3.039 77 S HA 0.118 4.592 4.470 0.007 0.000 0.251 77 S C 0.272 174.874 174.600 0.004 0.000 1.064 77 S CA 0.079 58.282 58.200 0.005 0.000 0.822 77 S CB 0.697 63.900 63.200 0.006 0.000 0.802 77 S HN 0.466 8.777 8.310 0.001 0.000 0.519 78 S N 0.145 115.846 115.700 0.002 0.000 2.656 78 S HA 0.125 4.596 4.470 0.001 0.000 0.265 78 S C -0.360 174.241 174.600 0.001 0.000 1.132 78 S CA -0.430 57.771 58.200 0.002 0.000 0.819 78 S CB 0.864 64.066 63.200 0.003 0.000 1.119 78 S HN -0.208 8.103 8.310 0.002 0.000 0.476 79 G N 0.000 108.800 108.800 0.001 0.000 5.446 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 79 G CA 0.000 45.100 45.100 0.000 0.000 0.502 79 G HN 0.000 8.291 8.290 0.001 0.000 0.925