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 1x65_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGREM GVIAAMRDGF GFIKCVDRDV RMFFHFSEIL DGNQLHIADE DATA SEQUENCE VEFTVVPDML SAQRNHAIRI KKLPKGTVSF HSHSGPSSG 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.151 115.854 115.700 0.005 0.000 2.527 2 S HA 0.290 4.763 4.470 0.005 0.000 0.225 2 S C 0.896 175.500 174.600 0.007 0.000 1.046 2 S CA 0.334 58.538 58.200 0.006 0.000 0.929 2 S CB 0.796 64.000 63.200 0.007 0.000 0.851 2 S HN -0.136 8.177 8.310 0.005 0.000 0.565 3 S N 1.653 117.358 115.700 0.008 0.000 2.578 3 S HA 0.157 4.632 4.470 0.009 0.000 0.301 3 S C -0.803 173.802 174.600 0.008 0.000 1.091 3 S CA -0.339 57.867 58.200 0.009 0.000 1.032 3 S CB 1.267 64.474 63.200 0.013 0.000 1.064 3 S HN -0.414 7.901 8.310 0.009 0.000 0.508 4 G N 0.793 109.598 108.800 0.008 0.000 2.320 4 G HA2 0.140 4.103 3.960 0.005 0.000 0.300 4 G HA3 0.140 4.104 3.960 0.006 0.000 0.300 4 G C -0.984 173.921 174.900 0.009 0.000 1.126 4 G CA -0.381 44.723 45.100 0.007 0.000 0.896 4 G HN 0.200 8.496 8.290 0.009 0.000 0.436 5 S N 3.369 119.074 115.700 0.008 0.000 2.566 5 S HA 0.206 4.686 4.470 0.016 0.000 0.324 5 S C -0.785 173.819 174.600 0.006 0.000 1.081 5 S CA -0.585 57.622 58.200 0.011 0.000 1.105 5 S CB 0.585 63.793 63.200 0.013 0.000 0.981 5 S HN 0.157 8.470 8.310 0.005 0.000 0.464 6 S N 6.464 122.169 115.700 0.009 0.000 2.599 6 S HA 0.237 4.705 4.470 -0.003 0.000 0.294 6 S C -0.202 174.403 174.600 0.009 0.000 1.094 6 S CA -0.617 57.586 58.200 0.004 0.000 0.931 6 S CB 1.393 64.594 63.200 0.002 0.000 1.093 6 S HN 0.209 8.527 8.310 0.013 0.000 0.488 7 G N 1.442 110.243 108.800 0.001 0.000 2.963 7 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.262 7 G HA3 -0.252 3.718 3.960 0.016 0.000 0.262 7 G C -1.400 173.507 174.900 0.011 0.000 1.043 7 G CA -0.237 44.867 45.100 0.007 0.000 1.223 7 G HN 0.237 8.523 8.290 -0.007 0.000 0.574 8 R N -0.393 120.095 120.500 -0.019 0.000 2.514 8 R HA 0.467 4.919 4.340 0.012 -0.104 0.301 8 R C -1.667 174.573 176.300 -0.099 0.000 0.962 8 R CA -1.429 54.644 56.100 -0.045 0.000 0.882 8 R CB 1.943 32.190 30.300 -0.089 0.000 1.143 8 R HN -0.359 7.892 8.270 -0.032 0.000 0.452 9 E N 3.861 123.986 120.200 -0.125 0.000 2.207 9 E HA 0.306 4.570 4.350 -0.143 0.000 0.270 9 E C -1.664 174.589 176.600 -0.578 0.000 0.927 9 E CA -0.977 55.320 56.400 -0.173 0.000 0.799 9 E CB 3.285 33.032 29.700 0.079 0.000 1.172 9 E HN -0.028 8.311 8.360 -0.036 0.000 0.404 10 M N -0.156 119.194 119.600 -0.415 0.000 2.578 10 M HA 0.844 5.033 4.480 -0.816 -0.199 0.321 10 M C -0.505 175.622 176.300 -0.289 0.000 1.182 10 M CA -1.162 53.843 55.300 -0.492 0.000 0.965 10 M CB 3.971 36.366 32.600 -0.343 0.000 1.694 10 M HN 0.278 8.415 8.290 -0.256 0.000 0.461 11 G N -2.182 106.492 108.800 -0.210 0.000 2.646 11 G HA2 0.757 4.579 3.960 -0.230 0.000 0.291 11 G HA3 0.757 4.797 3.960 0.085 -0.030 0.291 11 G C -2.793 172.085 174.900 -0.036 0.000 1.445 11 G CA 0.060 45.110 45.100 -0.083 0.000 0.814 11 G HN -0.449 7.680 8.290 -0.270 0.000 0.495 12 V N -4.105 115.809 119.914 0.000 0.000 2.539 12 V HA 0.440 4.589 4.120 0.049 0.000 0.292 12 V C -0.573 175.601 176.094 0.133 0.000 1.045 12 V CA -2.327 60.020 62.300 0.079 0.000 0.945 12 V CB 2.293 34.214 31.823 0.165 0.000 0.993 12 V HN 0.055 8.230 8.190 -0.024 0.000 0.464 13 I N 3.695 124.341 120.570 0.126 0.000 2.587 13 I HA -0.035 4.495 4.170 0.214 -0.231 0.284 13 I C 0.628 176.860 176.117 0.191 0.000 1.134 13 I CA -0.467 60.936 61.300 0.172 0.000 1.410 13 I CB -1.733 36.352 38.000 0.142 0.000 1.392 13 I HN -0.019 8.324 8.210 0.096 -0.076 0.545 14 A N 9.194 132.159 122.820 0.241 0.000 2.169 14 A HA 0.155 4.579 4.320 0.173 0.000 0.210 14 A C -1.381 176.340 177.584 0.230 0.000 1.168 14 A CA 0.363 52.530 52.037 0.217 0.000 0.813 14 A CB 1.115 20.240 19.000 0.208 0.000 0.861 14 A HN 0.544 8.760 8.150 0.302 0.115 0.481 15 A N -3.500 119.480 122.820 0.267 0.000 2.594 15 A HA 0.244 4.651 4.320 0.145 0.000 0.296 15 A C -2.699 174.949 177.584 0.107 0.000 1.061 15 A CA 0.296 52.447 52.037 0.189 0.000 0.689 15 A CB 1.819 20.979 19.000 0.267 0.000 1.280 15 A HN -0.696 7.640 8.150 0.310 0.000 0.406 16 M N 0.124 119.741 119.600 0.028 0.000 3.320 16 M HA 0.269 4.848 4.480 0.031 -0.081 0.414 16 M C -1.254 174.976 176.300 -0.117 0.000 1.553 16 M CA -1.374 53.952 55.300 0.042 0.000 0.742 16 M CB 0.470 33.195 32.600 0.209 0.000 1.434 16 M HN 0.337 8.640 8.290 0.021 0.000 0.505 17 R N 0.167 120.398 120.500 -0.450 0.000 2.655 17 R HA -0.243 3.881 4.340 -0.360 0.000 0.266 17 R C -0.105 175.905 176.300 -0.482 0.000 0.981 17 R CA 0.416 56.128 56.100 -0.647 0.000 1.098 17 R CB -0.400 29.014 30.300 -1.477 0.000 0.928 17 R HN -0.260 7.717 8.270 -0.489 0.000 0.425 18 D N -0.525 119.689 120.400 -0.310 0.000 2.380 18 D HA -0.294 4.201 4.640 -0.241 0.000 0.270 18 D C 0.262 176.460 176.300 -0.169 0.000 1.363 18 D CA 0.889 54.759 54.000 -0.217 0.000 1.057 18 D CB -1.270 39.449 40.800 -0.136 0.000 1.096 18 D HN 0.169 8.381 8.370 -0.262 0.000 0.524 19 G N 2.014 110.728 108.800 -0.144 0.000 2.545 19 G HA2 -0.260 3.718 3.960 0.030 0.000 0.195 19 G HA3 -0.260 3.805 3.960 0.176 0.000 0.195 19 G C -2.135 173.028 174.900 0.439 0.000 1.009 19 G CA -0.013 45.157 45.100 0.118 0.000 0.703 19 G HN 0.183 8.341 8.290 -0.220 0.000 0.479 20 F N -2.750 117.260 119.950 0.100 0.000 3.129 20 F HA 0.779 4.945 4.527 -0.603 0.000 0.326 20 F C -2.471 172.905 175.800 -0.706 0.000 1.202 20 F CA -1.846 55.859 58.000 -0.491 0.000 0.929 20 F CB 1.510 40.052 39.000 -0.764 0.000 1.473 20 F HN -0.445 7.523 8.300 -0.360 0.116 0.512 21 G N -3.160 104.954 108.800 -1.142 0.000 2.510 21 G HA2 0.275 3.884 3.960 -0.586 0.000 0.277 21 G HA3 0.275 3.933 3.960 -0.606 -0.062 0.277 21 G C -2.998 171.388 174.900 -0.856 0.000 1.223 21 G CA 0.632 45.218 45.100 -0.857 0.000 0.887 21 G HN -0.620 6.847 8.290 -1.372 0.000 0.485 22 F N -3.457 116.580 119.950 0.145 0.000 2.665 22 F HA 0.379 5.003 4.527 0.161 0.000 0.308 22 F C -1.605 174.372 175.800 0.295 0.000 1.112 22 F CA -1.385 56.743 58.000 0.213 0.000 0.972 22 F CB 5.333 44.429 39.000 0.159 0.000 1.295 22 F HN 0.067 8.579 8.300 0.353 0.000 0.440 23 I N 1.353 122.199 120.570 0.460 0.000 2.495 23 I HA 0.152 4.630 4.170 0.263 -0.150 0.277 23 I C -1.127 175.119 176.117 0.216 0.000 1.045 23 I CA -0.506 60.966 61.300 0.285 0.000 1.135 23 I CB 2.014 40.154 38.000 0.233 0.000 1.241 23 I HN 0.457 9.051 8.210 0.492 -0.089 0.469 24 K N 8.119 128.627 120.400 0.180 0.000 2.363 24 K HA 0.011 4.396 4.320 0.107 0.000 0.289 24 K C -0.849 175.807 176.600 0.093 0.000 1.063 24 K CA -0.162 56.203 56.287 0.131 0.000 0.967 24 K CB -0.055 32.532 32.500 0.146 0.000 0.987 24 K HN 0.579 8.947 8.250 0.196 0.000 0.473 25 C N 6.632 125.983 119.300 0.084 0.000 2.700 25 C HA -0.222 4.251 4.460 0.022 0.000 0.397 25 C C 0.946 175.906 174.990 -0.051 0.000 1.301 25 C CA 1.602 60.639 59.018 0.033 0.000 2.219 25 C CB 1.628 29.412 27.740 0.074 0.000 2.699 25 C HN -0.210 8.077 8.230 0.094 0.000 0.669 26 V N 3.392 123.187 119.914 -0.199 0.000 2.719 26 V HA -0.034 3.912 4.120 -0.290 0.000 0.252 26 V C 0.299 176.396 176.094 0.005 0.000 1.065 26 V CA 2.200 64.338 62.300 -0.271 0.000 1.086 26 V CB -0.022 31.480 31.823 -0.534 0.000 0.700 26 V HN 0.162 8.232 8.190 -0.199 0.000 0.467 27 D N -0.581 119.819 120.400 0.000 0.000 2.338 27 D HA -0.109 4.566 4.640 0.058 0.000 0.224 27 D C -0.341 175.990 176.300 0.051 0.000 0.967 27 D CA 1.096 55.119 54.000 0.038 0.000 0.896 27 D CB 0.929 41.742 40.800 0.022 0.000 1.028 27 D HN -0.174 8.178 8.370 -0.030 0.000 0.493 28 R N -0.554 119.974 120.500 0.047 0.000 2.457 28 R HA 0.164 4.531 4.340 0.046 0.000 0.284 28 R C -0.709 175.626 176.300 0.058 0.000 1.024 28 R CA -0.149 55.981 56.100 0.050 0.000 1.025 28 R CB 1.286 31.615 30.300 0.049 0.000 1.063 28 R HN -0.281 8.013 8.270 0.039 0.000 0.493 29 D N 1.344 121.773 120.400 0.049 0.000 2.722 29 D HA 0.170 4.850 4.640 0.067 0.000 0.239 29 D C -0.551 175.762 176.300 0.022 0.000 1.249 29 D CA -0.355 53.674 54.000 0.048 0.000 0.830 29 D CB -0.211 40.615 40.800 0.044 0.000 1.025 29 D HN 0.116 8.511 8.370 0.040 0.000 0.486 30 V N -5.893 114.033 119.914 0.019 0.000 2.971 30 V HA 0.247 4.340 4.120 -0.045 0.000 0.309 30 V C -1.501 174.590 176.094 -0.005 0.000 1.130 30 V CA -2.332 59.960 62.300 -0.014 0.000 0.964 30 V CB 2.761 34.577 31.823 -0.010 0.000 1.029 30 V HN -0.734 7.387 8.190 0.036 0.091 0.427 31 R N 3.506 123.962 120.500 -0.073 0.000 2.637 31 R HA 0.057 4.610 4.340 0.074 -0.169 0.269 31 R C -0.073 176.299 176.300 0.119 0.000 1.089 31 R CA 0.403 56.500 56.100 -0.006 0.000 1.177 31 R CB 0.676 30.788 30.300 -0.314 0.000 1.091 31 R HN 0.090 8.263 8.270 -0.162 0.000 0.540 32 M N 1.651 121.390 119.600 0.233 0.000 2.065 32 M HA 0.120 4.687 4.480 0.145 0.000 0.308 32 M C -1.123 175.344 176.300 0.279 0.000 0.939 32 M CA -1.384 54.011 55.300 0.159 0.000 0.890 32 M CB 0.094 32.631 32.600 -0.105 0.000 1.383 32 M HN 0.144 8.706 8.290 0.294 -0.096 0.381 33 F N 8.666 128.748 119.950 0.220 0.000 2.548 33 F HA -0.261 4.184 4.527 -0.137 0.000 0.403 33 F C -1.546 174.201 175.800 -0.088 0.000 1.004 33 F CA 1.107 59.105 58.000 -0.003 0.000 1.177 33 F CB 0.366 39.326 39.000 -0.067 0.000 0.974 33 F HN 0.069 8.678 8.300 0.516 0.000 0.541 34 F N 4.973 124.482 119.950 -0.735 0.000 2.611 34 F HA 0.458 4.774 4.527 -0.350 0.000 0.324 34 F C -2.749 172.614 175.800 -0.728 0.000 1.061 34 F CA -2.346 55.320 58.000 -0.557 0.000 0.954 34 F CB 2.404 41.166 39.000 -0.396 0.000 1.301 34 F HN -0.564 6.893 8.300 -1.405 0.000 0.482 35 H N -1.634 117.393 119.070 -0.071 0.000 2.616 35 H HA 0.371 4.792 4.556 -0.225 0.000 0.353 35 H C 0.988 176.366 175.328 0.082 0.000 1.170 35 H CA -1.109 54.906 56.048 -0.055 0.000 1.212 35 H CB 3.337 33.139 29.762 0.065 0.000 1.653 35 H HN 0.408 8.784 8.280 0.160 0.000 0.537 36 F N 3.467 123.573 119.950 0.259 0.000 2.869 36 F HA -0.049 4.619 4.527 0.234 0.000 0.298 36 F C -0.839 175.027 175.800 0.109 0.000 1.235 36 F CA 0.799 58.908 58.000 0.181 0.000 1.402 36 F CB -1.462 37.604 39.000 0.110 0.000 1.142 36 F HN 0.506 9.129 8.300 0.539 0.000 0.529 37 S N -1.444 114.386 115.700 0.216 0.000 2.663 37 S HA 0.155 4.702 4.470 0.128 0.000 0.247 37 S C 0.942 175.592 174.600 0.083 0.000 1.074 37 S CA 1.014 59.293 58.200 0.132 0.000 0.955 37 S CB 1.721 64.979 63.200 0.096 0.000 0.901 37 S HN -0.255 8.063 8.310 0.218 0.123 0.505 38 E N 1.980 122.219 120.200 0.065 0.000 2.442 38 E HA -0.033 4.324 4.350 0.012 0.000 0.195 38 E C 1.665 178.253 176.600 -0.020 0.000 1.030 38 E CA 1.057 57.462 56.400 0.008 0.000 0.869 38 E CB -0.079 29.604 29.700 -0.029 0.000 0.857 38 E HN -0.671 7.746 8.360 0.096 0.000 0.505 39 I N -0.357 120.202 120.570 -0.019 0.000 3.334 39 I HA -0.170 4.108 4.170 -0.088 -0.160 0.282 39 I C 0.927 177.044 176.117 -0.000 0.000 1.313 39 I CA 1.420 62.695 61.300 -0.042 0.000 1.396 39 I CB -1.338 36.636 38.000 -0.043 0.000 1.054 39 I HN -0.189 7.986 8.210 0.016 0.045 0.495 40 L N -3.752 117.482 121.223 0.018 0.000 2.351 40 L HA -0.351 4.007 4.340 0.029 0.000 0.220 40 L C 0.747 177.618 176.870 0.002 0.000 1.127 40 L CA 2.034 56.886 54.840 0.019 0.000 0.786 40 L CB -1.284 40.788 42.059 0.022 0.000 0.914 40 L HN -0.607 7.534 8.230 0.023 0.102 0.443 41 D N -0.789 119.605 120.400 -0.011 0.000 2.191 41 D HA -0.260 4.371 4.640 -0.015 0.000 0.195 41 D C 0.853 177.143 176.300 -0.017 0.000 1.003 41 D CA 1.520 55.509 54.000 -0.019 0.000 0.867 41 D CB 0.781 41.561 40.800 -0.033 0.000 0.926 41 D HN -0.686 7.607 8.370 -0.016 0.067 0.450 42 G N -0.772 108.018 108.800 -0.016 0.000 2.599 42 G HA2 -0.305 3.650 3.960 -0.008 0.000 0.440 42 G HA3 -0.305 3.647 3.960 -0.014 0.000 0.440 42 G C -1.377 173.509 174.900 -0.023 0.000 1.018 42 G CA -0.129 44.962 45.100 -0.014 0.000 1.311 42 G HN -0.360 7.903 8.290 -0.016 0.017 0.604 43 N N 0.209 118.894 118.700 -0.025 0.000 5.121 43 N HA -0.057 4.664 4.740 -0.033 0.000 0.158 43 N C -1.889 173.595 175.510 -0.043 0.000 1.033 43 N CA 0.110 53.138 53.050 -0.036 0.000 1.122 43 N CB 2.412 40.871 38.487 -0.046 0.000 1.541 43 N HN 0.120 8.491 8.380 -0.016 0.000 0.993 44 Q N 3.840 123.604 119.800 -0.059 0.000 2.641 44 Q HA 0.017 4.333 4.340 -0.041 0.000 0.225 44 Q C -0.400 175.504 176.000 -0.159 0.000 1.309 44 Q CA -0.361 55.384 55.803 -0.097 0.000 0.935 44 Q CB -0.323 28.330 28.738 -0.142 0.000 1.557 44 Q HN 0.383 8.620 8.270 -0.054 0.000 0.563 45 L N 3.538 124.706 121.223 -0.092 0.000 2.477 45 L HA -0.258 4.052 4.340 -0.050 0.000 0.289 45 L C 0.008 176.847 176.870 -0.051 0.000 1.279 45 L CA 1.506 56.307 54.840 -0.066 0.000 0.825 45 L CB 0.284 42.289 42.059 -0.091 0.000 1.085 45 L HN -0.250 7.922 8.230 -0.059 0.022 0.548 46 H N -2.612 116.481 119.070 0.037 0.000 2.967 46 H HA 0.047 4.648 4.556 0.075 0.000 0.318 46 H C -1.590 173.772 175.328 0.057 0.000 1.375 46 H CA -1.617 54.464 56.048 0.055 0.000 1.132 46 H CB 3.953 33.740 29.762 0.041 0.000 1.848 46 H HN -0.209 8.171 8.280 0.116 -0.030 0.524 47 I N 0.075 120.757 120.570 0.186 0.000 2.872 47 I HA -0.498 3.750 4.170 0.131 0.000 0.287 47 I C 0.521 176.693 176.117 0.092 0.000 1.197 47 I CA 1.181 62.545 61.300 0.106 0.000 1.390 47 I CB -2.043 35.982 38.000 0.042 0.000 1.400 47 I HN 0.207 8.510 8.210 0.154 0.000 0.544 48 A N 5.338 128.222 122.820 0.107 0.000 3.044 48 A HA -0.394 3.997 4.320 0.118 0.000 0.278 48 A C -1.708 175.928 177.584 0.087 0.000 1.407 48 A CA 0.556 52.653 52.037 0.100 0.000 0.743 48 A CB -1.013 18.036 19.000 0.082 0.000 1.040 48 A HN 0.358 8.581 8.150 0.122 0.000 0.491 49 D N -0.242 120.205 120.400 0.078 0.000 2.481 49 D HA 0.207 4.875 4.640 0.047 0.000 0.246 49 D C -0.486 175.818 176.300 0.006 0.000 1.109 49 D CA -0.900 53.128 54.000 0.046 0.000 0.845 49 D CB 2.932 43.763 40.800 0.051 0.000 1.160 49 D HN -0.374 8.048 8.370 0.086 0.000 0.534 50 E N 3.909 124.101 120.200 -0.014 0.000 2.414 50 E HA 0.020 4.517 4.350 -0.069 -0.189 0.263 50 E C -0.363 176.178 176.600 -0.099 0.000 1.000 50 E CA 1.322 57.684 56.400 -0.063 0.000 0.914 50 E CB 0.548 30.206 29.700 -0.071 0.000 0.948 50 E HN 0.448 8.809 8.360 0.001 0.000 0.444 51 V N -2.417 117.406 119.914 -0.153 0.000 3.114 51 V HA 0.593 4.746 4.120 -0.160 -0.129 0.308 51 V C -2.239 173.618 176.094 -0.394 0.000 1.168 51 V CA -2.529 59.656 62.300 -0.191 0.000 1.015 51 V CB 4.612 36.365 31.823 -0.116 0.000 1.050 51 V HN -0.234 7.853 8.190 -0.171 0.000 0.433 52 E N 1.354 121.336 120.200 -0.364 0.000 2.210 52 E HA 0.596 4.469 4.350 -0.795 0.000 0.266 52 E C -1.485 174.892 176.600 -0.371 0.000 0.883 52 E CA -1.893 54.206 56.400 -0.502 0.000 0.761 52 E CB 3.340 32.873 29.700 -0.278 0.000 1.156 52 E HN 0.212 8.330 8.360 -0.224 0.107 0.412 53 F N 2.283 122.181 119.950 -0.087 0.000 2.608 53 F HA 0.700 5.173 4.527 -0.090 0.000 0.309 53 F C -0.746 175.020 175.800 -0.057 0.000 1.103 53 F CA -2.088 55.862 58.000 -0.085 0.000 0.954 53 F CB 1.716 40.656 39.000 -0.100 0.000 1.267 53 F HN -0.103 7.545 8.300 -1.086 0.000 0.444 54 T N 2.543 117.203 114.554 0.176 0.000 2.812 54 T HA -0.183 4.217 4.350 0.082 0.000 0.264 54 T C -0.112 174.682 174.700 0.157 0.000 1.042 54 T CA 3.580 65.749 62.100 0.116 0.000 1.140 54 T CB 0.676 69.580 68.868 0.061 0.000 0.870 54 T HN 0.476 8.797 8.240 0.135 0.000 0.445 55 V N -2.250 117.747 119.914 0.138 0.000 3.627 55 V HA -0.391 4.032 4.120 0.058 -0.267 0.518 55 V C -1.177 174.989 176.094 0.119 0.000 0.682 55 V CA 1.396 63.761 62.300 0.108 0.000 2.073 55 V CB 0.108 32.007 31.823 0.127 0.000 2.489 55 V HN -0.309 7.943 8.190 0.104 0.000 0.513 56 V N -1.835 118.171 119.914 0.153 0.000 3.023 56 V HA 0.576 4.751 4.120 0.092 0.000 0.294 56 V C -2.265 173.893 176.094 0.106 0.000 1.324 56 V CA -2.761 59.613 62.300 0.124 0.000 0.979 56 V CB 2.917 34.815 31.823 0.124 0.000 1.093 56 V HN -0.217 8.098 8.190 0.208 0.000 0.434 57 P HA 0.153 4.915 4.420 0.028 -0.326 0.239 57 P C -1.247 176.056 177.300 0.004 0.000 1.184 57 P CA 0.333 63.450 63.100 0.029 0.000 0.760 57 P CB 0.295 32.010 31.700 0.023 0.000 0.884 58 D N -5.992 114.414 120.400 0.010 0.000 10.807 58 D HA -0.330 4.307 4.640 -0.006 0.000 0.359 58 D C 0.417 176.713 176.300 -0.007 0.000 3.110 58 D CA 1.045 55.033 54.000 -0.020 0.000 2.589 58 D CB -0.330 40.421 40.800 -0.081 0.000 1.188 58 D HN -0.591 7.694 8.370 0.044 0.112 0.949 59 M N -1.373 118.222 119.600 -0.009 0.000 2.999 59 M HA 0.047 4.527 4.480 0.000 0.000 0.246 59 M C 1.176 177.470 176.300 -0.009 0.000 1.478 59 M CA 1.369 56.667 55.300 -0.003 0.000 1.243 59 M CB 0.609 33.212 32.600 0.005 0.000 1.213 59 M HN -0.033 8.248 8.290 -0.015 0.000 0.564 60 L N 1.121 122.336 121.223 -0.014 0.000 1.976 60 L HA -0.290 4.044 4.340 -0.010 0.000 0.209 60 L C 1.495 178.353 176.870 -0.021 0.000 1.071 60 L CA 2.664 57.494 54.840 -0.016 0.000 0.746 60 L CB -0.221 41.828 42.059 -0.016 0.000 0.890 60 L HN -0.124 8.097 8.230 -0.015 0.000 0.432 61 S N -1.082 114.598 115.700 -0.033 0.000 2.555 61 S HA -0.092 4.359 4.470 -0.031 0.000 0.230 61 S C 0.122 174.704 174.600 -0.030 0.000 0.978 61 S CA 0.857 59.035 58.200 -0.036 0.000 0.934 61 S CB -0.041 63.127 63.200 -0.054 0.000 0.766 61 S HN -0.322 7.963 8.310 -0.041 0.000 0.533 62 A N -1.924 120.882 122.820 -0.024 0.000 2.714 62 A HA -0.362 3.951 4.320 -0.011 0.000 0.305 62 A C -0.817 176.757 177.584 -0.017 0.000 1.520 62 A CA 1.452 53.479 52.037 -0.015 0.000 0.879 62 A CB -1.438 17.555 19.000 -0.011 0.000 0.976 62 A HN -0.018 7.921 8.150 -0.023 0.197 0.487 63 Q N -3.662 116.124 119.800 -0.024 0.000 2.874 63 Q HA -0.003 4.329 4.340 -0.014 0.000 0.303 63 Q C -1.622 174.359 176.000 -0.032 0.000 0.876 63 Q CA -0.957 54.832 55.803 -0.023 0.000 0.765 63 Q CB 3.750 32.473 28.738 -0.025 0.000 1.478 63 Q HN -0.546 7.673 8.270 -0.033 0.031 0.434 64 R N -1.024 119.462 120.500 -0.024 0.000 1.070 64 R HA -0.292 4.040 4.340 -0.013 0.000 0.423 64 R C -2.467 173.830 176.300 -0.005 0.000 1.363 64 R CA 0.633 56.719 56.100 -0.022 0.000 1.323 64 R CB 0.106 30.378 30.300 -0.046 0.000 3.683 64 R HN 0.482 8.741 8.270 -0.019 0.000 0.499 65 N N 2.112 120.831 118.700 0.032 0.000 2.399 65 N HA 0.659 5.671 4.740 0.088 -0.219 0.280 65 N C -1.124 174.476 175.510 0.150 0.000 1.008 65 N CA -1.098 52.000 53.050 0.081 0.000 0.894 65 N CB 2.268 40.793 38.487 0.063 0.000 1.273 65 N HN 0.058 8.458 8.380 0.032 0.000 0.486 66 H N -0.161 118.915 119.070 0.011 0.000 2.569 66 H HA 0.514 5.074 4.556 0.008 0.000 0.357 66 H C -1.509 173.794 175.328 -0.041 0.000 1.153 66 H CA -2.531 53.522 56.048 0.009 0.000 1.193 66 H CB 2.921 32.720 29.762 0.061 0.000 1.602 66 H HN -0.501 8.046 8.280 0.445 0.000 0.523 67 A N 2.915 125.607 122.820 -0.212 0.000 2.310 67 A HA 0.160 4.326 4.320 -0.257 0.000 0.300 67 A C -1.109 176.287 177.584 -0.313 0.000 1.269 67 A CA -0.809 51.030 52.037 -0.330 0.000 0.909 67 A CB 0.073 18.712 19.000 -0.601 0.000 1.144 67 A HN 0.419 8.501 8.150 -0.114 0.000 0.540 68 I N -2.472 117.925 120.570 -0.288 0.000 2.797 68 I HA 0.144 4.320 4.170 -0.275 -0.171 0.310 68 I C -0.201 175.873 176.117 -0.071 0.000 0.990 68 I CA -1.713 59.448 61.300 -0.232 0.000 1.228 68 I CB 2.216 40.091 38.000 -0.208 0.000 1.406 68 I HN -0.305 7.785 8.210 -0.199 0.000 0.534 69 R N -1.543 118.925 120.500 -0.052 0.000 2.607 69 R HA -0.446 4.002 4.340 -0.024 -0.122 0.261 69 R C -1.057 175.231 176.300 -0.020 0.000 0.918 69 R CA 1.119 57.203 56.100 -0.026 0.000 0.760 69 R CB -2.599 27.692 30.300 -0.015 0.000 1.899 69 R HN -0.087 8.369 8.270 -0.059 -0.220 0.528 70 I N 1.729 122.274 120.570 -0.042 0.000 2.379 70 I HA -0.171 4.142 4.170 0.008 -0.138 0.290 70 I C -0.333 175.742 176.117 -0.071 0.000 1.063 70 I CA 0.276 61.543 61.300 -0.055 0.000 1.351 70 I CB 0.568 38.472 38.000 -0.159 0.000 1.410 70 I HN 0.239 8.274 8.210 -0.052 0.143 0.505 71 K N 9.093 129.450 120.400 -0.071 0.000 2.450 71 K HA 0.308 4.679 4.320 -0.069 -0.091 0.257 71 K C -1.529 175.013 176.600 -0.097 0.000 0.953 71 K CA -2.093 54.148 56.287 -0.077 0.000 0.844 71 K CB 3.006 35.465 32.500 -0.068 0.000 1.103 71 K HN -0.170 8.041 8.250 -0.066 0.000 0.429 72 K N 7.797 128.145 120.400 -0.087 0.000 2.412 72 K HA -0.159 4.239 4.320 -0.100 -0.138 0.284 72 K C -0.683 175.871 176.600 -0.077 0.000 1.046 72 K CA 0.504 56.741 56.287 -0.085 0.000 0.999 72 K CB 0.026 32.486 32.500 -0.066 0.000 0.941 72 K HN 0.434 8.638 8.250 -0.077 0.000 0.474 73 L N 8.182 129.352 121.223 -0.088 0.000 2.350 73 L HA 0.241 4.536 4.340 -0.075 0.000 0.275 73 L C -1.648 175.189 176.870 -0.055 0.000 1.099 73 L CA -2.423 52.369 54.840 -0.080 0.000 0.808 73 L CB -0.191 41.806 42.059 -0.105 0.000 1.149 73 L HN -0.106 7.950 8.230 -0.102 0.113 0.442 74 P HA 0.053 4.458 4.420 -0.024 0.000 0.273 74 P C -1.200 176.084 177.300 -0.026 0.000 1.250 74 P CA -1.087 61.995 63.100 -0.030 0.000 0.793 74 P CB 0.711 32.395 31.700 -0.027 0.000 1.011 75 K N -0.121 120.270 120.400 -0.016 0.000 2.349 75 K HA -0.334 3.980 4.320 -0.011 0.000 0.289 75 K C 0.607 177.198 176.600 -0.014 0.000 1.064 75 K CA 1.401 57.682 56.287 -0.011 0.000 0.947 75 K CB -0.183 32.315 32.500 -0.004 0.000 1.007 75 K HN 0.085 8.328 8.250 -0.013 0.000 0.478 76 G N 5.907 114.697 108.800 -0.017 0.000 3.288 76 G HA2 -0.190 3.761 3.960 -0.015 0.000 0.195 76 G HA3 -0.190 3.760 3.960 -0.017 0.000 0.195 76 G C 0.725 175.611 174.900 -0.024 0.000 1.093 76 G CA 0.104 45.193 45.100 -0.018 0.000 0.852 76 G HN 0.345 8.625 8.290 -0.017 0.000 0.453 77 T N 3.588 118.123 114.554 -0.033 0.000 2.622 77 T HA -0.190 4.137 4.350 -0.038 0.000 0.266 77 T C 0.941 175.612 174.700 -0.049 0.000 1.047 77 T CA 2.485 64.559 62.100 -0.044 0.000 1.159 77 T CB 0.257 69.090 68.868 -0.058 0.000 0.863 77 T HN -0.145 8.074 8.240 -0.034 0.000 0.422 78 V N 1.463 121.343 119.914 -0.057 0.000 3.036 78 V HA -0.016 4.058 4.120 -0.076 0.000 0.308 78 V C -1.413 174.671 176.094 -0.016 0.000 1.070 78 V CA 0.566 62.828 62.300 -0.064 0.000 1.056 78 V CB 0.695 32.455 31.823 -0.105 0.000 1.084 78 V HN 0.109 8.265 8.190 -0.056 0.000 0.471 79 S N -0.609 115.101 115.700 0.017 0.000 2.697 79 S HA 0.210 4.765 4.470 0.142 0.000 0.313 79 S C -1.651 173.065 174.600 0.193 0.000 0.954 79 S CA 0.053 58.306 58.200 0.087 0.000 0.831 79 S CB 1.474 64.675 63.200 0.001 0.000 1.030 79 S HN -0.024 8.272 8.310 -0.024 0.000 0.466 80 F N 2.155 122.008 119.950 -0.163 0.000 2.690 80 F HA 0.344 4.762 4.527 -0.182 0.000 0.311 80 F C -1.898 173.787 175.800 -0.193 0.000 1.111 80 F CA -1.106 56.801 58.000 -0.154 0.000 1.003 80 F CB 0.810 39.788 39.000 -0.038 0.000 1.283 80 F HN -0.186 8.318 8.300 0.341 0.000 0.442 81 H N 2.300 121.220 119.070 -0.250 0.000 2.803 81 H HA 0.232 4.583 4.556 -0.342 0.000 0.330 81 H C -0.521 174.463 175.328 -0.574 0.000 1.057 81 H CA 0.794 56.625 56.048 -0.361 0.000 1.458 81 H CB 0.550 30.193 29.762 -0.198 0.000 1.470 81 H HN 0.140 8.418 8.280 -0.003 0.000 0.560 82 S N 0.791 116.214 115.700 -0.462 0.000 2.599 82 S HA 0.119 4.396 4.470 -0.321 0.000 0.287 82 S C -0.311 174.178 174.600 -0.184 0.000 1.105 82 S CA -0.642 57.324 58.200 -0.390 0.000 0.899 82 S CB 1.076 63.965 63.200 -0.518 0.000 1.100 82 S HN 0.266 8.357 8.310 -0.365 0.000 0.482 83 H N 2.121 121.137 119.070 -0.090 0.000 2.508 83 H HA 0.316 4.846 4.556 -0.045 0.000 0.358 83 H C -0.106 175.201 175.328 -0.035 0.000 1.212 83 H CA -0.385 55.635 56.048 -0.047 0.000 1.356 83 H CB 1.264 31.011 29.762 -0.024 0.000 1.525 83 H HN 0.152 8.458 8.280 0.045 0.000 0.578 84 S N 0.124 115.951 115.700 0.212 0.000 2.568 84 S HA 0.209 4.718 4.470 0.065 0.000 0.302 84 S C -0.680 173.941 174.600 0.035 0.000 1.082 84 S CA -0.571 57.681 58.200 0.087 0.000 1.009 84 S CB 1.746 64.987 63.200 0.067 0.000 1.069 84 S HN 0.174 8.714 8.310 0.383 0.000 0.500 85 G N 1.429 110.241 108.800 0.019 0.000 3.678 85 G HA2 0.345 4.290 3.960 -0.025 0.000 0.344 85 G HA3 0.345 4.303 3.960 -0.002 0.000 0.344 85 G C -2.314 172.587 174.900 0.002 0.000 1.450 85 G CA -1.208 43.890 45.100 -0.003 0.000 1.078 85 G HN 0.170 8.476 8.290 0.027 0.000 0.474 86 P HA 0.184 4.608 4.420 0.006 0.000 0.269 86 P C -1.542 175.757 177.300 -0.001 0.000 1.263 86 P CA -0.106 62.996 63.100 0.002 0.000 0.813 86 P CB -0.129 31.573 31.700 0.003 0.000 0.868 87 S N 3.753 119.454 115.700 0.002 0.000 2.305 87 S HA -0.012 4.458 4.470 0.001 0.000 0.208 87 S C -0.731 173.872 174.600 0.005 0.000 0.797 87 S CA -0.304 57.898 58.200 0.002 0.000 1.007 87 S CB 1.235 64.434 63.200 -0.001 0.000 1.334 87 S HN -0.275 8.038 8.310 0.005 0.000 0.380 88 S N 3.633 119.336 115.700 0.005 0.000 2.711 88 S HA -0.095 4.380 4.470 0.007 0.000 0.320 88 S C 0.943 175.548 174.600 0.008 0.000 1.240 88 S CA 1.246 59.450 58.200 0.006 0.000 1.034 88 S CB 0.496 63.699 63.200 0.005 0.000 0.741 88 S HN 0.268 8.580 8.310 0.004 0.000 0.496 89 G N 0.000 108.806 108.800 0.010 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 89 G CA 0.000 45.108 45.100 0.013 0.000 0.502 89 G HN 0.000 8.296 8.290 0.010 0.000 0.925