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 1x5w_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHPE KCSECSYSCS SKAALRIHER IHCTDRPFKC NYCSFDTKQP DATA SEQUENCE SNLSKHMKKF HGDMSGPSSG 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 3.967 3.960 0.011 0.000 0.000 1 G C 0.000 174.905 174.900 0.009 0.000 0.000 1 G CA 0.000 45.107 45.100 0.011 0.000 0.000 2 S N 1.729 117.435 115.700 0.010 0.000 2.336 2 S HA 0.024 4.498 4.470 0.007 0.000 0.216 2 S C 0.391 174.995 174.600 0.007 0.000 1.032 2 S CA 0.550 58.755 58.200 0.009 0.000 0.973 2 S CB 0.502 63.708 63.200 0.010 0.000 0.888 2 S HN -0.015 8.302 8.310 0.013 0.000 0.455 3 S N 3.696 119.401 115.700 0.009 0.000 2.533 3 S HA 0.041 4.514 4.470 0.005 0.000 0.282 3 S C 0.354 174.956 174.600 0.004 0.000 1.304 3 S CA 0.233 58.438 58.200 0.007 0.000 1.063 3 S CB 0.710 63.916 63.200 0.010 0.000 0.881 3 S HN -0.418 7.899 8.310 0.012 0.000 0.493 4 G N 2.554 111.353 108.800 -0.000 0.000 2.750 4 G HA2 -0.101 3.856 3.960 -0.005 0.000 0.250 4 G HA3 -0.101 3.854 3.960 -0.010 0.000 0.250 4 G C -0.920 173.975 174.900 -0.007 0.000 1.230 4 G CA -0.072 45.024 45.100 -0.006 0.000 0.883 4 G HN 0.047 8.336 8.290 -0.001 0.000 0.573 5 S N -1.511 114.179 115.700 -0.016 0.000 2.575 5 S HA 0.189 4.652 4.470 -0.012 0.000 0.278 5 S C 0.508 175.072 174.600 -0.059 0.000 1.139 5 S CA -0.472 57.715 58.200 -0.022 0.000 0.954 5 S CB 1.353 64.549 63.200 -0.005 0.000 1.054 5 S HN -0.041 8.258 8.310 -0.019 0.000 0.483 6 S N 6.300 121.933 115.700 -0.113 0.000 2.355 6 S HA -0.028 4.365 4.470 -0.127 0.000 0.222 6 S C 0.672 175.161 174.600 -0.185 0.000 1.031 6 S CA 0.391 58.480 58.200 -0.184 0.000 0.993 6 S CB 0.265 63.269 63.200 -0.326 0.000 0.859 6 S HN 0.592 8.840 8.310 -0.102 0.000 0.453 7 G N 2.587 111.268 108.800 -0.199 0.000 2.338 7 G HA2 -0.275 3.652 3.960 -0.054 0.000 0.115 7 G HA3 -0.275 3.626 3.960 -0.098 0.000 0.115 7 G C -0.755 174.076 174.900 -0.116 0.000 1.053 7 G CA -0.527 44.504 45.100 -0.115 0.000 0.733 7 G HN -0.122 8.038 8.290 -0.217 0.000 0.482 8 H N 1.685 120.733 119.070 -0.036 0.000 2.998 8 H HA -0.078 4.455 4.556 -0.038 0.000 0.353 8 H C -0.690 174.624 175.328 -0.024 0.000 1.099 8 H CA -1.004 55.021 56.048 -0.039 0.000 1.393 8 H CB 0.467 30.192 29.762 -0.062 0.000 1.343 8 H HN -0.193 8.013 8.280 -0.123 0.000 0.609 9 P HA -0.046 4.400 4.420 0.043 0.000 0.226 9 P C -0.778 176.558 177.300 0.060 0.000 1.153 9 P CA 0.903 64.041 63.100 0.064 0.000 0.777 9 P CB 0.459 32.190 31.700 0.052 0.000 0.794 10 E N -1.392 118.851 120.200 0.071 0.000 2.383 10 E HA 0.252 4.632 4.350 0.050 0.000 0.275 10 E C -2.202 174.422 176.600 0.041 0.000 0.918 10 E CA -1.294 55.136 56.400 0.051 0.000 0.764 10 E CB 3.910 33.637 29.700 0.045 0.000 1.252 10 E HN -0.690 7.682 8.360 0.102 0.049 0.449 11 K N -1.660 118.772 120.400 0.053 0.000 2.522 11 K HA 0.253 4.678 4.320 0.022 -0.093 0.275 11 K C -2.246 174.419 176.600 0.108 0.000 1.006 11 K CA -1.660 54.662 56.287 0.058 0.000 0.890 11 K CB 2.986 35.517 32.500 0.052 0.000 1.475 11 K HN -0.049 8.236 8.250 0.059 0.000 0.441 12 C N 0.760 120.152 119.300 0.153 0.000 2.341 12 C HA 0.315 4.883 4.460 0.180 0.000 0.338 12 C C 0.308 175.368 174.990 0.116 0.000 1.257 12 C CA -0.346 58.791 59.018 0.199 0.000 1.883 12 C CB 1.532 29.507 27.740 0.390 0.000 2.334 12 C HN 0.169 8.481 8.230 0.136 0.000 0.524 13 S N 5.320 121.058 115.700 0.063 0.000 2.436 13 S HA -0.080 4.407 4.470 0.029 0.000 0.228 13 S C 0.657 175.248 174.600 -0.015 0.000 1.014 13 S CA 2.639 60.850 58.200 0.018 0.000 0.950 13 S CB 0.195 63.393 63.200 -0.004 0.000 0.784 13 S HN 0.498 8.844 8.310 0.060 0.000 0.504 14 E N -0.568 119.595 120.200 -0.062 0.000 2.028 14 E HA -0.018 4.236 4.350 -0.160 0.000 0.190 14 E C 0.389 176.983 176.600 -0.011 0.000 0.984 14 E CA 0.772 57.068 56.400 -0.173 0.000 0.800 14 E CB 0.751 30.046 29.700 -0.676 0.000 0.758 14 E HN -0.038 8.270 8.360 -0.041 0.027 0.448 15 C N -3.998 115.384 119.300 0.136 0.000 3.028 15 C HA 0.429 4.966 4.460 0.130 0.000 0.338 15 C C 0.262 175.358 174.990 0.177 0.000 1.366 15 C CA -2.529 56.605 59.018 0.193 0.000 1.610 15 C CB 2.276 30.200 27.740 0.308 0.000 2.063 15 C HN -0.726 7.620 8.230 0.193 0.000 0.463 16 S N 1.048 116.834 115.700 0.144 0.000 2.871 16 S HA -0.093 4.427 4.470 0.083 0.000 0.254 16 S C -1.644 173.005 174.600 0.082 0.000 1.088 16 S CA 0.582 58.839 58.200 0.096 0.000 1.166 16 S CB -1.352 61.886 63.200 0.063 0.000 0.826 16 S HN 0.207 8.600 8.310 0.140 0.000 0.471 17 Y N 3.681 123.966 120.300 -0.025 0.000 2.367 17 Y HA -0.018 4.420 4.550 -0.188 0.000 0.342 17 Y C -2.392 173.381 175.900 -0.210 0.000 0.979 17 Y CA -0.887 57.093 58.100 -0.201 0.000 1.161 17 Y CB 1.180 39.331 38.460 -0.514 0.000 1.155 17 Y HN -0.835 7.483 8.280 0.271 0.125 0.503 18 S N 5.639 120.974 115.700 -0.608 0.000 2.542 18 S HA 0.239 4.576 4.470 -0.221 0.000 0.293 18 S C -1.512 172.575 174.600 -0.855 0.000 1.089 18 S CA -1.433 56.477 58.200 -0.484 0.000 0.961 18 S CB 1.959 65.012 63.200 -0.245 0.000 1.062 18 S HN 0.285 8.128 8.310 -0.778 0.000 0.483 19 C N 2.036 121.019 119.300 -0.528 0.000 3.044 19 C HA 0.366 4.430 4.460 -0.660 0.000 0.315 19 C C 0.147 175.007 174.990 -0.218 0.000 1.320 19 C CA -2.418 56.334 59.018 -0.442 0.000 1.582 19 C CB 3.466 31.114 27.740 -0.154 0.000 2.039 19 C HN 0.169 8.235 8.230 -0.273 0.000 0.466 20 S N 1.721 117.368 115.700 -0.087 0.000 2.356 20 S HA -0.154 4.392 4.470 0.126 0.000 0.219 20 S C 0.022 174.639 174.600 0.029 0.000 1.036 20 S CA 2.335 60.565 58.200 0.049 0.000 0.965 20 S CB -0.075 63.166 63.200 0.069 0.000 0.864 20 S HN 0.192 8.431 8.310 -0.117 0.000 0.471 21 S N 2.909 118.619 115.700 0.017 0.000 2.474 21 S HA 0.033 4.519 4.470 0.026 0.000 0.276 21 S C -0.064 174.554 174.600 0.030 0.000 1.227 21 S CA 0.011 58.226 58.200 0.024 0.000 1.050 21 S CB 1.055 64.269 63.200 0.023 0.000 0.939 21 S HN -0.171 8.143 8.310 0.006 0.000 0.490 22 K N 8.471 128.890 120.400 0.032 0.000 2.000 22 K HA -0.511 3.835 4.320 0.043 0.000 0.218 22 K C 1.711 178.338 176.600 0.045 0.000 1.053 22 K CA 3.950 60.261 56.287 0.038 0.000 0.946 22 K CB -0.065 32.454 32.500 0.032 0.000 0.723 22 K HN 0.672 8.939 8.250 0.029 0.000 0.446 23 A N -3.204 119.637 122.820 0.036 0.000 1.940 23 A HA -0.255 4.085 4.320 0.033 0.000 0.221 23 A C 1.990 179.603 177.584 0.048 0.000 1.190 23 A CA 2.789 54.847 52.037 0.035 0.000 0.647 23 A CB -0.997 18.018 19.000 0.026 0.000 0.821 23 A HN 0.302 8.470 8.150 0.030 0.000 0.457 24 A N -1.907 120.945 122.820 0.054 0.000 1.883 24 A HA -0.259 4.101 4.320 0.066 0.000 0.217 24 A C 1.840 179.500 177.584 0.125 0.000 1.186 24 A CA 2.671 54.753 52.037 0.075 0.000 0.624 24 A CB -0.904 18.134 19.000 0.063 0.000 0.822 24 A HN -0.565 7.508 8.150 0.044 0.103 0.444 25 L N -0.328 120.977 121.223 0.136 0.000 1.990 25 L HA -0.439 4.103 4.340 0.337 0.000 0.213 25 L C 1.596 178.571 176.870 0.176 0.000 1.072 25 L CA 2.878 57.844 54.840 0.210 0.000 0.755 25 L CB -0.655 41.499 42.059 0.158 0.000 0.889 25 L HN -0.491 7.715 8.230 0.096 0.081 0.432 26 R N -2.377 118.183 120.500 0.099 0.000 2.113 26 R HA -0.405 4.150 4.340 0.051 -0.184 0.244 26 R C 2.821 179.138 176.300 0.028 0.000 1.142 26 R CA 3.315 59.448 56.100 0.054 0.000 0.953 26 R CB -0.276 30.045 30.300 0.034 0.000 0.860 26 R HN -0.791 7.531 8.270 0.086 0.000 0.438 27 I N -3.625 116.968 120.570 0.039 0.000 2.264 27 I HA -0.469 3.695 4.170 -0.011 0.000 0.248 27 I C 2.231 178.333 176.117 -0.026 0.000 1.111 27 I CA 3.378 64.683 61.300 0.010 0.000 1.382 27 I CB -0.236 37.780 38.000 0.027 0.000 1.060 27 I HN -0.565 7.678 8.210 0.057 0.001 0.418 28 H N 0.992 119.999 119.070 -0.107 0.000 2.353 28 H HA -0.300 4.065 4.556 -0.319 0.000 0.300 28 H C 1.785 176.963 175.328 -0.250 0.000 1.090 28 H CA 3.281 59.150 56.048 -0.299 0.000 1.327 28 H CB -0.397 29.010 29.762 -0.590 0.000 1.383 28 H HN -0.246 8.002 8.280 0.139 0.116 0.508 29 E N -0.702 119.268 120.200 -0.383 0.000 2.187 29 E HA -0.430 3.725 4.350 -0.324 0.000 0.199 29 E C 2.468 178.917 176.600 -0.252 0.000 1.004 29 E CA 2.986 59.215 56.400 -0.284 0.000 0.813 29 E CB -0.762 28.900 29.700 -0.063 0.000 0.736 29 E HN -0.116 8.101 8.360 -0.099 0.084 0.468 30 R N -0.967 119.398 120.500 -0.225 0.000 2.117 30 R HA -0.333 3.939 4.340 -0.115 0.000 0.243 30 R C 2.477 178.637 176.300 -0.233 0.000 1.143 30 R CA 2.681 58.678 56.100 -0.170 0.000 0.968 30 R CB -0.394 29.830 30.300 -0.127 0.000 0.863 30 R HN -0.629 7.382 8.270 -0.198 0.141 0.444 31 I N -0.406 119.925 120.570 -0.398 0.000 2.300 31 I HA -0.391 3.601 4.170 -0.298 0.000 0.252 31 I C 0.885 176.733 176.117 -0.449 0.000 1.119 31 I CA 2.593 63.619 61.300 -0.457 0.000 1.384 31 I CB 0.196 37.808 38.000 -0.647 0.000 1.062 31 I HN 0.233 8.025 8.210 -0.479 0.130 0.426 32 H N 0.189 119.128 119.070 -0.217 0.000 2.820 32 H HA 0.111 4.595 4.556 -0.119 0.000 0.291 32 H C -0.903 174.356 175.328 -0.114 0.000 1.412 32 H CA -0.560 55.400 56.048 -0.147 0.000 1.176 32 H CB -2.474 27.200 29.762 -0.148 0.000 1.467 32 H HN -0.252 7.633 8.280 -0.410 0.149 0.517 33 C N -0.846 118.425 119.300 -0.049 0.000 2.399 33 C HA 0.248 4.690 4.460 -0.030 0.000 0.348 33 C C -0.643 174.320 174.990 -0.045 0.000 1.183 33 C CA -1.638 57.353 59.018 -0.045 0.000 2.023 33 C CB 2.364 30.066 27.740 -0.063 0.000 2.361 33 C HN -0.502 7.565 8.230 -0.103 0.101 0.521 34 T N 2.133 116.660 114.554 -0.044 0.000 2.956 34 T HA 0.212 4.531 4.350 -0.053 0.000 0.312 34 T C -0.319 174.352 174.700 -0.049 0.000 1.151 34 T CA -0.035 62.036 62.100 -0.049 0.000 1.024 34 T CB 2.900 71.739 68.868 -0.048 0.000 1.140 34 T HN -0.257 7.958 8.240 -0.042 0.000 0.473 35 D N 3.031 123.401 120.400 -0.050 0.000 2.380 35 D HA 0.160 4.776 4.640 -0.040 0.000 0.212 35 D C 0.352 176.628 176.300 -0.039 0.000 1.021 35 D CA 0.935 54.910 54.000 -0.042 0.000 0.884 35 D CB 0.923 41.701 40.800 -0.036 0.000 1.001 35 D HN 0.507 8.844 8.370 -0.054 0.000 0.506 36 R N 0.869 121.342 120.500 -0.046 0.000 2.267 36 R HA 0.165 4.506 4.340 0.002 0.000 0.319 36 R C -1.034 175.240 176.300 -0.043 0.000 1.067 36 R CA -1.327 54.756 56.100 -0.029 0.000 0.936 36 R CB -0.173 30.094 30.300 -0.056 0.000 1.006 36 R HN -0.174 8.061 8.270 -0.058 0.000 0.452 37 P HA -0.081 4.242 4.420 -0.163 0.000 0.216 37 P C -0.543 176.614 177.300 -0.237 0.000 1.153 37 P CA 1.173 64.152 63.100 -0.201 0.000 0.844 37 P CB 0.412 31.904 31.700 -0.346 0.000 0.787 38 F N -0.295 119.634 119.950 -0.036 0.000 2.502 38 F HA -0.118 4.408 4.527 -0.002 0.000 0.371 38 F C -0.945 174.827 175.800 -0.047 0.000 1.083 38 F CA 0.477 58.465 58.000 -0.021 0.000 1.174 38 F CB -0.208 38.791 39.000 -0.002 0.000 1.096 38 F HN -0.630 7.746 8.300 0.126 0.000 0.545 39 K N 3.698 124.168 120.400 0.117 0.000 2.328 39 K HA 0.411 4.855 4.320 0.015 -0.115 0.246 39 K C -1.284 175.396 176.600 0.132 0.000 0.955 39 K CA -1.763 54.563 56.287 0.065 0.000 0.817 39 K CB 3.821 36.330 32.500 0.015 0.000 1.208 39 K HN -0.020 8.293 8.250 0.104 0.000 0.432 40 C N 2.271 121.665 119.300 0.157 0.000 2.520 40 C HA 0.004 4.624 4.460 0.266 0.000 0.376 40 C C 0.272 175.368 174.990 0.176 0.000 1.268 40 C CA -0.359 58.802 59.018 0.238 0.000 2.414 40 C CB 1.436 29.382 27.740 0.343 0.000 2.521 40 C HN 0.389 8.690 8.230 0.117 0.000 0.618 41 N N 2.393 121.209 118.700 0.195 0.000 2.454 41 N HA 0.139 4.894 4.740 0.024 0.000 0.177 41 N C 0.963 176.445 175.510 -0.046 0.000 1.049 41 N CA 1.753 54.832 53.050 0.047 0.000 0.887 41 N CB 0.469 38.948 38.487 -0.014 0.000 1.095 41 N HN 0.587 9.146 8.380 0.298 0.000 0.446 42 Y N -0.970 119.272 120.300 -0.098 0.000 2.176 42 Y HA -0.121 4.315 4.550 -0.190 0.000 0.291 42 Y C 0.949 176.816 175.900 -0.056 0.000 1.122 42 Y CA 1.505 59.455 58.100 -0.249 0.000 1.128 42 Y CB 0.334 38.199 38.460 -0.992 0.000 1.005 42 Y HN -0.226 8.293 8.280 0.398 0.000 0.509 43 C N -3.779 115.691 119.300 0.282 0.000 2.710 43 C HA 0.418 4.983 4.460 0.176 0.000 0.367 43 C C 0.649 175.759 174.990 0.199 0.000 1.315 43 C CA -2.516 56.653 59.018 0.252 0.000 1.764 43 C CB 2.681 30.611 27.740 0.317 0.000 2.182 43 C HN -0.562 7.904 8.230 0.393 0.000 0.491 44 S N 0.851 116.639 115.700 0.147 0.000 2.815 44 S HA -0.034 4.485 4.470 0.081 0.000 0.254 44 S C -1.281 173.377 174.600 0.097 0.000 1.197 44 S CA -0.788 57.470 58.200 0.096 0.000 1.216 44 S CB -1.608 61.628 63.200 0.059 0.000 0.871 44 S HN 0.183 8.573 8.310 0.134 0.000 0.473 45 F N 4.108 124.040 119.950 -0.031 0.000 2.404 45 F HA 0.067 4.534 4.527 -0.101 0.000 0.358 45 F C -2.670 173.046 175.800 -0.140 0.000 1.120 45 F CA -0.763 57.155 58.000 -0.136 0.000 1.144 45 F CB 1.751 40.551 39.000 -0.332 0.000 1.133 45 F HN -0.823 7.539 8.300 0.279 0.106 0.495 46 D N 7.071 127.029 120.400 -0.736 0.000 2.505 46 D HA 0.449 5.008 4.640 -0.363 -0.137 0.249 46 D C -1.405 174.462 176.300 -0.721 0.000 1.082 46 D CA -1.856 51.821 54.000 -0.538 0.000 0.839 46 D CB 2.775 43.429 40.800 -0.243 0.000 1.317 46 D HN 0.050 8.006 8.370 -0.691 0.000 0.497 47 T N 0.983 115.268 114.554 -0.449 0.000 2.900 47 T HA 0.171 4.335 4.350 -0.310 0.000 0.295 47 T C -1.012 173.682 174.700 -0.011 0.000 1.044 47 T CA -1.754 60.184 62.100 -0.269 0.000 0.995 47 T CB 2.581 71.346 68.868 -0.172 0.000 1.072 47 T HN 0.186 8.281 8.240 -0.240 0.000 0.473 48 K N 4.254 124.656 120.400 0.004 0.000 2.627 48 K HA -0.005 4.420 4.320 0.175 0.000 0.212 48 K C -1.364 175.292 176.600 0.093 0.000 1.041 48 K CA 0.657 56.999 56.287 0.093 0.000 1.205 48 K CB -0.423 32.101 32.500 0.040 0.000 0.936 48 K HN 0.391 8.616 8.250 -0.041 0.000 0.489 49 Q N -3.082 116.707 119.800 -0.018 0.000 2.340 49 Q HA 0.357 4.601 4.340 -0.160 0.000 0.276 49 Q C -1.924 173.668 176.000 -0.681 0.000 1.048 49 Q CA -3.186 52.486 55.803 -0.217 0.000 0.832 49 Q CB 2.788 31.464 28.738 -0.103 0.000 1.373 49 Q HN -0.597 7.539 8.270 -0.012 0.126 0.409 50 P HA -0.099 3.136 4.420 -1.975 0.000 0.217 50 P C 0.565 177.609 177.300 -0.428 0.000 1.151 50 P CA 2.421 64.844 63.100 -1.128 0.000 0.828 50 P CB 0.290 31.597 31.700 -0.655 0.000 0.788 51 S N -1.004 114.549 115.700 -0.245 0.000 2.377 51 S HA -0.188 4.234 4.470 -0.081 0.000 0.223 51 S C 2.013 176.591 174.600 -0.036 0.000 1.030 51 S CA 3.377 61.516 58.200 -0.101 0.000 0.970 51 S CB -0.949 62.213 63.200 -0.064 0.000 0.830 51 S HN 0.171 8.330 8.310 -0.252 0.000 0.473 52 N N 3.535 122.220 118.700 -0.024 0.000 2.137 52 N HA -0.252 4.553 4.740 0.108 0.000 0.190 52 N C 2.127 177.764 175.510 0.212 0.000 1.017 52 N CA 2.869 55.981 53.050 0.102 0.000 0.859 52 N CB -0.750 37.808 38.487 0.118 0.000 1.002 52 N HN -0.000 8.330 8.380 -0.083 0.000 0.428 53 L N 0.120 121.432 121.223 0.147 0.000 2.068 53 L HA -0.108 4.480 4.340 0.414 0.000 0.204 53 L C 1.019 178.008 176.870 0.198 0.000 1.076 53 L CA 2.696 57.681 54.840 0.243 0.000 0.753 53 L CB -0.019 42.145 42.059 0.175 0.000 0.910 53 L HN -0.772 7.436 8.230 -0.012 0.016 0.439 54 S N -0.234 115.522 115.700 0.093 0.000 2.365 54 S HA -0.510 4.021 4.470 0.101 0.000 0.221 54 S C 2.051 176.696 174.600 0.075 0.000 1.037 54 S CA 4.011 62.258 58.200 0.077 0.000 1.060 54 S CB -0.197 63.018 63.200 0.025 0.000 0.974 54 S HN -0.564 7.759 8.310 0.023 0.000 0.427 55 K N -1.122 119.308 120.400 0.050 0.000 2.152 55 K HA -0.378 3.933 4.320 -0.015 0.000 0.206 55 K C 1.928 178.530 176.600 0.003 0.000 1.048 55 K CA 2.706 58.999 56.287 0.010 0.000 0.933 55 K CB -0.472 32.027 32.500 -0.001 0.000 0.721 55 K HN -0.223 8.052 8.250 0.043 0.000 0.447 56 H N 1.949 120.993 119.070 -0.042 0.000 2.389 56 H HA -0.209 4.298 4.556 -0.082 0.000 0.299 56 H C 2.133 177.455 175.328 -0.011 0.000 1.081 56 H CA 3.325 59.326 56.048 -0.078 0.000 1.345 56 H CB 0.065 29.634 29.762 -0.323 0.000 1.393 56 H HN -0.643 7.641 8.280 0.192 0.111 0.520 57 M N -1.363 118.329 119.600 0.154 0.000 2.082 57 M HA -0.433 4.204 4.480 0.261 0.000 0.258 57 M C 2.136 178.395 176.300 -0.068 0.000 1.069 57 M CA 3.765 59.136 55.300 0.119 0.000 1.102 57 M CB -0.522 32.164 32.600 0.143 0.000 1.336 57 M HN 0.189 8.499 8.290 0.226 0.116 0.404 58 K N -2.497 117.847 120.400 -0.092 0.000 2.166 58 K HA -0.159 4.288 4.320 -0.120 -0.199 0.201 58 K C 2.673 179.128 176.600 -0.243 0.000 1.052 58 K CA 2.186 58.392 56.287 -0.136 0.000 0.969 58 K CB -0.065 32.379 32.500 -0.094 0.000 0.761 58 K HN -0.630 7.588 8.250 -0.052 0.000 0.459 59 K N 0.098 120.304 120.400 -0.323 0.000 2.089 59 K HA -0.295 3.759 4.320 -0.443 0.000 0.210 59 K C 2.074 178.197 176.600 -0.795 0.000 1.048 59 K CA 2.967 58.919 56.287 -0.559 0.000 0.926 59 K CB -0.027 32.070 32.500 -0.672 0.000 0.714 59 K HN 0.058 7.992 8.250 -0.244 0.169 0.448 60 F N -5.897 113.695 119.950 -0.596 0.000 2.480 60 F HA 0.028 4.273 4.527 -0.470 0.000 0.280 60 F C 1.039 176.457 175.800 -0.637 0.000 1.002 60 F CA 2.119 59.705 58.000 -0.689 0.000 1.325 60 F CB 1.320 39.693 39.000 -1.046 0.000 1.134 60 F HN -0.492 7.492 8.300 -0.518 0.004 0.646 61 H N -1.105 117.847 119.070 -0.197 0.000 2.557 61 H HA 0.189 4.601 4.556 -0.240 0.000 0.236 61 H C 0.321 175.490 175.328 -0.266 0.000 1.676 61 H CA -0.829 55.026 56.048 -0.321 0.000 1.197 61 H CB -2.135 27.195 29.762 -0.720 0.000 1.604 61 H HN -0.334 7.594 8.280 -0.586 0.000 0.509 62 G N 0.317 109.040 108.800 -0.128 0.000 2.742 62 G HA2 0.052 3.960 3.960 -0.087 0.000 0.204 62 G HA3 0.052 4.080 3.960 -0.122 -0.140 0.204 62 G C 0.109 174.968 174.900 -0.068 0.000 1.126 62 G CA 0.211 45.250 45.100 -0.102 0.000 0.829 62 G HN -0.620 7.506 8.290 -0.155 0.071 0.574 63 D N 1.576 121.936 120.400 -0.067 0.000 2.870 63 D HA 0.175 4.794 4.640 -0.035 0.000 0.241 63 D C -1.057 175.234 176.300 -0.015 0.000 1.234 63 D CA 0.149 54.125 54.000 -0.040 0.000 0.844 63 D CB -1.533 39.240 40.800 -0.046 0.000 1.051 63 D HN 0.265 8.582 8.370 -0.088 0.000 0.469 64 M N -0.710 118.887 119.600 -0.006 0.000 2.644 64 M HA 0.144 4.643 4.480 0.031 0.000 0.316 64 M C 0.559 176.881 176.300 0.037 0.000 1.200 64 M CA -0.634 54.682 55.300 0.027 0.000 0.944 64 M CB 2.669 35.297 32.600 0.046 0.000 1.691 64 M HN -0.939 7.229 8.290 -0.021 0.109 0.471 65 S N 2.264 117.994 115.700 0.051 0.000 3.530 65 S HA 0.030 4.522 4.470 0.037 0.000 0.279 65 S C 0.178 174.820 174.600 0.070 0.000 1.280 65 S CA -0.183 58.046 58.200 0.049 0.000 0.946 65 S CB -0.699 62.525 63.200 0.040 0.000 1.501 65 S HN 0.411 8.755 8.310 0.056 0.000 0.498 66 G N 6.971 115.816 108.800 0.075 0.000 2.726 66 G HA2 0.331 4.362 3.960 0.119 0.000 0.221 66 G HA3 0.331 4.366 3.960 0.126 0.000 0.221 66 G C -1.798 173.143 174.900 0.068 0.000 1.327 66 G CA -0.001 45.160 45.100 0.101 0.000 0.884 66 G HN -0.358 7.967 8.290 0.059 0.000 0.581 67 P HA 0.157 4.601 4.420 0.041 0.000 0.271 67 P C -0.721 176.597 177.300 0.030 0.000 1.218 67 P CA -0.680 62.444 63.100 0.041 0.000 0.780 67 P CB 1.047 32.769 31.700 0.036 0.000 0.901 68 S N 1.743 117.458 115.700 0.024 0.000 2.815 68 S HA -0.032 4.449 4.470 0.019 0.000 0.254 68 S C -0.621 173.989 174.600 0.016 0.000 1.197 68 S CA -0.084 58.127 58.200 0.019 0.000 1.216 68 S CB -0.307 62.903 63.200 0.016 0.000 0.871 68 S HN 0.175 8.499 8.310 0.024 0.000 0.473 69 S N 1.868 117.577 115.700 0.016 0.000 2.614 69 S HA 0.132 4.608 4.470 0.011 0.000 0.275 69 S C -1.309 173.297 174.600 0.011 0.000 1.161 69 S CA 0.219 58.427 58.200 0.012 0.000 0.969 69 S CB 1.256 64.464 63.200 0.013 0.000 1.059 69 S HN -0.635 7.580 8.310 0.019 0.106 0.482 70 G N 0.000 108.805 108.800 0.008 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 70 G CA 0.000 45.103 45.100 0.006 0.000 0.502 70 G HN 0.000 8.295 8.290 0.008 0.000 0.925