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 1ow5_1_A DATA FIRST_RESID 23 DATA SEQUENCE PFVQLFLEEI GCTQYLDSFI QCNLVTEEEI KYLDKDILIA LGVNKIGDRL DATA SEQUENCE KILRKSKSFQ 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 23 P HA 0.000 4.500 4.420 0.133 0.000 0.216 23 P C 0.000 177.391 177.300 0.151 0.000 1.155 23 P CA 0.000 63.168 63.100 0.113 0.000 0.800 23 P CB 0.000 31.756 31.700 0.094 0.000 0.726 24 F N 3.160 123.166 119.950 0.093 0.000 2.161 24 F HA -0.408 4.213 4.527 0.158 0.000 0.300 24 F C 0.780 176.698 175.800 0.197 0.000 1.089 24 F CA 4.026 62.114 58.000 0.147 0.000 1.282 24 F CB 0.371 39.480 39.000 0.181 0.000 1.010 24 F HN 0.661 9.172 8.300 0.352 0.000 0.485 25 V N -2.285 117.723 119.914 0.157 0.000 2.282 25 V HA -0.554 3.684 4.120 0.197 0.000 0.249 25 V C 2.129 178.203 176.094 -0.034 0.000 1.057 25 V CA 4.529 66.894 62.300 0.108 0.000 1.032 25 V CB -0.389 31.469 31.823 0.059 0.000 0.645 25 V HN -0.002 8.314 8.190 0.229 0.012 0.447 26 Q N -1.641 118.105 119.800 -0.090 0.000 2.083 26 Q HA -0.265 3.934 4.340 -0.235 0.000 0.198 26 Q C 2.701 178.564 176.000 -0.229 0.000 0.969 26 Q CA 2.766 58.469 55.803 -0.167 0.000 0.838 26 Q CB -0.118 28.572 28.738 -0.080 0.000 0.900 26 Q HN -0.663 7.594 8.270 -0.022 0.000 0.436 27 L N 0.970 122.076 121.223 -0.195 0.000 2.027 27 L HA -0.221 4.027 4.340 -0.153 0.000 0.206 27 L C 1.742 178.412 176.870 -0.333 0.000 1.074 27 L CA 2.879 57.593 54.840 -0.209 0.000 0.745 27 L CB -0.055 41.935 42.059 -0.115 0.000 0.898 27 L HN -0.342 7.744 8.230 -0.132 0.065 0.433 28 F N -1.799 117.695 119.950 -0.759 0.000 2.146 28 F HA -0.262 4.006 4.527 -0.430 0.000 0.298 28 F C 1.940 177.528 175.800 -0.353 0.000 1.096 28 F CA 2.605 60.214 58.000 -0.652 0.000 1.275 28 F CB -0.529 37.820 39.000 -1.086 0.000 1.008 28 F HN 0.197 8.009 8.300 -0.634 0.108 0.480 29 L N 0.761 120.847 121.223 -1.894 0.000 2.079 29 L HA -0.437 2.825 4.340 -1.796 0.000 0.210 29 L C 1.511 178.002 176.870 -0.631 0.000 1.081 29 L CA 2.989 56.935 54.840 -1.490 0.000 0.752 29 L CB -0.196 41.201 42.059 -1.105 0.000 0.896 29 L HN -0.478 6.878 8.230 -1.457 0.000 0.433 30 E N -0.779 119.155 120.200 -0.443 0.000 2.209 30 E HA -0.409 3.832 4.350 -0.181 0.000 0.196 30 E C 2.277 178.768 176.600 -0.182 0.000 0.993 30 E CA 3.080 59.342 56.400 -0.231 0.000 0.819 30 E CB -0.392 29.206 29.700 -0.171 0.000 0.745 30 E HN -0.194 7.778 8.360 -0.479 0.101 0.477 31 E N -1.348 118.723 120.200 -0.214 0.000 2.160 31 E HA -0.302 4.001 4.350 -0.078 0.000 0.195 31 E C 2.042 178.583 176.600 -0.097 0.000 0.991 31 E CA 2.056 58.385 56.400 -0.119 0.000 0.810 31 E CB -0.294 29.354 29.700 -0.086 0.000 0.742 31 E HN -0.421 7.611 8.360 -0.305 0.146 0.466 32 I N -3.617 116.869 120.570 -0.140 0.000 2.335 32 I HA -0.466 3.669 4.170 -0.059 0.000 0.251 32 I C 0.702 176.812 176.117 -0.012 0.000 1.129 32 I CA 1.844 63.102 61.300 -0.070 0.000 1.402 32 I CB 0.376 38.330 38.000 -0.078 0.000 1.069 32 I HN -0.287 7.644 8.210 -0.238 0.136 0.424 33 G N -3.300 105.485 108.800 -0.024 0.000 2.195 33 G HA2 -0.314 3.631 3.960 -0.025 0.000 0.224 33 G HA3 -0.314 3.648 3.960 0.003 0.000 0.224 33 G C -1.139 173.765 174.900 0.006 0.000 0.990 33 G CA -0.348 44.747 45.100 -0.008 0.000 0.639 33 G HN -0.046 8.059 8.290 -0.061 0.148 0.514 34 C N 1.878 121.204 119.300 0.043 0.000 2.344 34 C HA 0.304 4.742 4.460 -0.037 0.000 0.326 34 C C 0.293 175.273 174.990 -0.016 0.000 1.201 34 C CA -2.461 56.561 59.018 0.007 0.000 1.410 34 C CB 1.377 29.130 27.740 0.021 0.000 2.070 34 C HN -0.091 8.112 8.230 0.073 0.070 0.445 35 T N 6.397 120.911 114.554 -0.066 0.000 3.035 35 T HA -0.218 4.096 4.350 -0.060 0.000 0.268 35 T C 0.948 175.595 174.700 -0.089 0.000 1.109 35 T CA 1.773 63.833 62.100 -0.067 0.000 1.119 35 T CB -0.387 68.443 68.868 -0.064 0.000 0.900 35 T HN 0.681 8.879 8.240 -0.069 0.000 0.503 36 Q N 2.298 121.984 119.800 -0.190 0.000 2.152 36 Q HA -0.369 3.880 4.340 -0.151 0.000 0.206 36 Q C 1.611 177.481 176.000 -0.218 0.000 0.985 36 Q CA 2.996 58.647 55.803 -0.254 0.000 0.863 36 Q CB -0.218 28.272 28.738 -0.412 0.000 0.904 36 Q HN -0.357 7.743 8.270 -0.204 0.048 0.422 37 Y N -2.831 117.484 120.300 0.024 0.000 2.274 37 Y HA -0.198 4.416 4.550 0.107 0.000 0.290 37 Y C 2.357 178.357 175.900 0.167 0.000 1.145 37 Y CA 2.312 60.470 58.100 0.096 0.000 1.203 37 Y CB -0.579 37.931 38.460 0.082 0.000 0.984 37 Y HN -0.727 7.296 8.280 -0.416 0.008 0.533 38 L N -0.807 120.512 121.223 0.161 0.000 2.042 38 L HA -0.453 3.911 4.340 0.040 0.000 0.210 38 L C 1.131 178.101 176.870 0.168 0.000 1.076 38 L CA 3.348 58.243 54.840 0.091 0.000 0.749 38 L CB -0.473 41.573 42.059 -0.021 0.000 0.893 38 L HN 0.247 8.366 8.230 0.079 0.159 0.432 39 D N -1.488 118.974 120.400 0.105 0.000 2.144 39 D HA -0.281 4.407 4.640 0.079 0.000 0.199 39 D C 2.537 178.916 176.300 0.132 0.000 0.984 39 D CA 3.344 57.396 54.000 0.087 0.000 0.834 39 D CB -0.800 40.016 40.800 0.026 0.000 0.955 39 D HN -0.459 7.843 8.370 0.055 0.102 0.465 40 S N 1.328 117.135 115.700 0.177 0.000 2.370 40 S HA -0.301 4.258 4.470 0.077 -0.042 0.226 40 S C 1.883 176.550 174.600 0.111 0.000 1.033 40 S CA 3.104 61.389 58.200 0.143 0.000 1.011 40 S CB 0.129 63.449 63.200 0.200 0.000 0.852 40 S HN -0.739 7.565 8.310 0.191 0.121 0.457 41 F N 0.927 120.924 119.950 0.079 0.000 2.186 41 F HA -0.291 4.285 4.527 0.083 0.000 0.299 41 F C 1.777 177.611 175.800 0.057 0.000 1.090 41 F CA 3.874 61.920 58.000 0.078 0.000 1.307 41 F CB -0.090 38.968 39.000 0.096 0.000 1.019 41 F HN -0.482 8.101 8.300 0.634 0.096 0.489 42 I N -2.381 118.325 120.570 0.227 0.000 2.286 42 I HA -0.436 3.813 4.170 0.131 0.000 0.248 42 I C 2.054 178.217 176.117 0.077 0.000 1.115 42 I CA 1.798 63.175 61.300 0.128 0.000 1.392 42 I CB -1.644 36.413 38.000 0.095 0.000 1.065 42 I HN -0.570 7.706 8.210 0.252 0.085 0.418 43 Q N -0.227 119.609 119.800 0.060 0.000 2.135 43 Q HA -0.237 4.119 4.340 0.026 0.000 0.204 43 Q C 1.476 177.483 176.000 0.012 0.000 0.981 43 Q CA 2.891 58.709 55.803 0.026 0.000 0.856 43 Q CB 0.170 28.916 28.738 0.013 0.000 0.902 43 Q HN -0.185 8.024 8.270 0.077 0.107 0.425 44 C N -4.178 115.122 119.300 0.000 0.000 2.696 44 C HA 0.056 4.510 4.460 -0.010 0.000 0.264 44 C C -1.325 173.679 174.990 0.022 0.000 1.288 44 C CA 0.109 59.121 59.018 -0.011 0.000 1.717 44 C CB 1.126 28.828 27.740 -0.063 0.000 1.893 44 C HN -0.502 7.623 8.230 -0.002 0.103 0.577 45 N N -0.333 118.398 118.700 0.052 0.000 2.738 45 N HA -0.340 4.448 4.740 0.080 0.000 0.249 45 N C -1.650 173.908 175.510 0.079 0.000 1.047 45 N CA 0.702 53.791 53.050 0.066 0.000 0.707 45 N CB -0.691 37.820 38.487 0.040 0.000 0.937 45 N HN -0.698 7.512 8.380 0.061 0.207 0.545 46 L N -0.671 120.629 121.223 0.128 0.000 2.264 46 L HA 0.208 4.603 4.340 0.092 0.000 0.289 46 L C -1.290 175.686 176.870 0.177 0.000 1.044 46 L CA 0.553 55.483 54.840 0.149 0.000 0.807 46 L CB 0.377 42.557 42.059 0.202 0.000 1.192 46 L HN -0.683 7.643 8.230 0.160 0.000 0.425 47 V N 2.000 121.980 119.914 0.111 0.000 3.548 47 V HA 0.213 4.403 4.120 0.117 0.000 0.279 47 V C -0.347 175.785 176.094 0.064 0.000 1.446 47 V CA -0.188 62.168 62.300 0.094 0.000 1.023 47 V CB 0.808 32.671 31.823 0.065 0.000 0.820 47 V HN 0.173 8.410 8.190 0.079 0.000 0.438 48 T N 3.252 117.831 114.554 0.042 0.000 2.832 48 T HA 0.035 4.373 4.350 -0.020 0.000 0.296 48 T C 0.409 175.085 174.700 -0.040 0.000 0.968 48 T CA 1.173 63.267 62.100 -0.010 0.000 1.107 48 T CB 0.888 69.738 68.868 -0.031 0.000 0.916 48 T HN -0.592 7.679 8.240 0.052 0.000 0.517 49 E N 6.521 126.643 120.200 -0.130 0.000 2.106 49 E HA -0.337 3.915 4.350 -0.163 0.000 0.192 49 E C 1.858 178.246 176.600 -0.352 0.000 0.984 49 E CA 3.293 59.518 56.400 -0.292 0.000 0.806 49 E CB -0.085 29.241 29.700 -0.624 0.000 0.750 49 E HN 0.601 8.886 8.360 -0.126 0.000 0.458 50 E N -0.773 119.254 120.200 -0.289 0.000 2.110 50 E HA -0.252 3.941 4.350 -0.262 0.000 0.193 50 E C 2.197 178.753 176.600 -0.074 0.000 0.988 50 E CA 3.021 59.301 56.400 -0.200 0.000 0.804 50 E CB -0.264 29.354 29.700 -0.136 0.000 0.745 50 E HN 0.198 8.407 8.360 -0.253 0.000 0.458 51 E N -2.723 117.456 120.200 -0.036 0.000 2.204 51 E HA -0.272 4.137 4.350 0.098 0.000 0.195 51 E C 2.039 178.718 176.600 0.132 0.000 0.990 51 E CA 2.348 58.785 56.400 0.063 0.000 0.821 51 E CB -0.787 28.934 29.700 0.035 0.000 0.750 51 E HN 0.474 8.783 8.360 -0.065 0.011 0.477 52 I N -1.355 119.261 120.570 0.076 0.000 2.151 52 I HA -0.497 3.847 4.170 0.290 0.000 0.243 52 I C 2.217 178.387 176.117 0.088 0.000 1.080 52 I CA 3.736 65.114 61.300 0.130 0.000 1.339 52 I CB -0.375 37.590 38.000 -0.057 0.000 1.039 52 I HN -0.560 7.523 8.210 0.002 0.128 0.409 53 K N -1.952 118.463 120.400 0.024 0.000 2.147 53 K HA -0.344 3.991 4.320 0.025 0.000 0.205 53 K C 1.250 177.885 176.600 0.059 0.000 1.049 53 K CA 2.649 58.955 56.287 0.030 0.000 0.936 53 K CB -0.253 32.252 32.500 0.008 0.000 0.722 53 K HN -0.604 7.631 8.250 -0.030 -0.003 0.446 54 Y N -2.657 117.633 120.300 -0.016 0.000 2.483 54 Y HA -0.292 4.250 4.550 -0.013 0.000 0.291 54 Y C -0.065 175.831 175.900 -0.007 0.000 1.143 54 Y CA 1.255 59.348 58.100 -0.012 0.000 1.289 54 Y CB 0.406 38.855 38.460 -0.017 0.000 0.983 54 Y HN -1.011 7.260 8.280 0.200 0.129 0.556 55 L N -0.114 121.126 121.223 0.028 0.000 2.410 55 L HA -0.193 4.125 4.340 -0.037 0.000 0.273 55 L C -0.707 176.098 176.870 -0.110 0.000 1.144 55 L CA 0.230 55.050 54.840 -0.034 0.000 0.863 55 L CB -0.182 41.894 42.059 0.027 0.000 1.140 55 L HN -0.801 7.306 8.230 0.105 0.186 0.463 56 D N 2.404 122.713 120.400 -0.151 0.000 2.332 56 D HA 0.205 4.773 4.640 -0.120 0.000 0.252 56 D C 0.925 177.180 176.300 -0.075 0.000 1.050 56 D CA -1.615 52.308 54.000 -0.129 0.000 0.970 56 D CB 2.058 42.762 40.800 -0.160 0.000 1.141 56 D HN -0.169 8.107 8.370 -0.155 0.000 0.485 57 K N 1.185 121.550 120.400 -0.057 0.000 2.074 57 K HA -0.401 3.898 4.320 -0.034 0.000 0.209 57 K C 1.651 178.226 176.600 -0.041 0.000 1.048 57 K CA 4.107 60.370 56.287 -0.040 0.000 0.926 57 K CB -0.099 32.382 32.500 -0.032 0.000 0.713 57 K HN 0.412 8.626 8.250 -0.060 0.000 0.444 58 D N -0.802 119.571 120.400 -0.045 0.000 2.117 58 D HA -0.177 4.446 4.640 -0.029 0.000 0.197 58 D C 2.249 178.524 176.300 -0.042 0.000 0.987 58 D CA 2.820 56.797 54.000 -0.038 0.000 0.829 58 D CB -0.813 39.964 40.800 -0.038 0.000 0.961 58 D HN 0.058 8.392 8.370 -0.052 0.005 0.460 59 I N -0.022 120.515 120.570 -0.055 0.000 2.286 59 I HA -0.448 3.696 4.170 -0.043 0.000 0.248 59 I C 1.943 178.017 176.117 -0.071 0.000 1.115 59 I CA 2.761 64.028 61.300 -0.056 0.000 1.392 59 I CB -0.271 37.693 38.000 -0.060 0.000 1.065 59 I HN -0.375 7.717 8.210 -0.067 0.077 0.418 60 L N -1.465 119.716 121.223 -0.071 0.000 2.079 60 L HA -0.402 3.858 4.340 -0.134 0.000 0.210 60 L C 2.117 178.958 176.870 -0.049 0.000 1.081 60 L CA 3.290 58.083 54.840 -0.079 0.000 0.752 60 L CB -0.789 41.239 42.059 -0.051 0.000 0.896 60 L HN 0.127 8.232 8.230 -0.062 0.088 0.433 61 I N -1.765 118.787 120.570 -0.031 0.000 2.163 61 I HA -0.450 3.722 4.170 0.004 0.000 0.243 61 I C 2.341 178.449 176.117 -0.015 0.000 1.085 61 I CA 3.296 64.589 61.300 -0.012 0.000 1.347 61 I CB -0.297 37.697 38.000 -0.010 0.000 1.044 61 I HN -0.894 7.185 8.210 -0.035 0.110 0.408 62 A N -0.729 122.074 122.820 -0.028 0.000 1.969 62 A HA -0.169 4.141 4.320 -0.017 0.000 0.218 62 A C 1.460 179.018 177.584 -0.043 0.000 1.169 62 A CA 2.382 54.402 52.037 -0.028 0.000 0.635 62 A CB -0.186 18.797 19.000 -0.028 0.000 0.810 62 A HN -0.640 7.414 8.150 -0.033 0.077 0.445 63 L N -2.678 118.499 121.223 -0.077 0.000 2.127 63 L HA -0.241 4.014 4.340 -0.141 0.000 0.211 63 L C -0.282 176.555 176.870 -0.054 0.000 1.089 63 L CA 1.493 56.254 54.840 -0.132 0.000 0.757 63 L CB 0.963 42.859 42.059 -0.272 0.000 0.899 63 L HN -0.107 7.847 8.230 -0.080 0.228 0.434 64 G N -4.501 104.298 108.800 -0.002 0.000 2.462 64 G HA2 -0.296 3.686 3.960 0.035 0.000 0.124 64 G HA3 -0.296 3.691 3.960 0.044 0.000 0.124 64 G C -1.219 173.762 174.900 0.135 0.000 1.062 64 G CA -0.637 44.492 45.100 0.048 0.000 0.764 64 G HN -0.575 7.595 8.290 -0.009 0.114 0.485 65 V N -1.124 118.877 119.914 0.145 0.000 2.459 65 V HA 0.090 4.547 4.120 0.561 0.000 0.295 65 V C -0.945 175.276 176.094 0.212 0.000 1.029 65 V CA -0.831 61.640 62.300 0.286 0.000 0.874 65 V CB 1.768 33.660 31.823 0.115 0.000 0.985 65 V HN -0.890 7.346 8.190 0.076 0.000 0.438 66 N N 5.782 124.654 118.700 0.287 0.000 2.236 66 N HA 0.036 4.835 4.740 0.098 0.000 0.196 66 N C -1.096 174.500 175.510 0.143 0.000 1.114 66 N CA 0.503 53.642 53.050 0.150 0.000 0.859 66 N CB 0.743 39.287 38.487 0.094 0.000 0.982 66 N HN 0.377 9.049 8.380 0.486 0.000 0.493 67 K N -0.453 120.058 120.400 0.185 0.000 2.358 67 K HA 0.201 4.569 4.320 0.080 0.000 0.260 67 K C -1.102 175.510 176.600 0.020 0.000 0.956 67 K CA -1.218 55.130 56.287 0.101 0.000 0.834 67 K CB 1.347 33.936 32.500 0.149 0.000 1.102 67 K HN -0.467 7.898 8.250 0.275 0.050 0.431 68 I N 4.936 125.513 120.570 0.013 0.000 2.394 68 I HA -0.353 3.808 4.170 -0.015 0.000 0.251 68 I C 0.785 176.889 176.117 -0.023 0.000 1.136 68 I CA 2.267 63.562 61.300 -0.008 0.000 1.425 68 I CB 0.420 38.420 38.000 -0.000 0.000 1.079 68 I HN 0.771 8.995 8.210 0.024 0.000 0.425 69 G N -1.250 107.541 108.800 -0.014 0.000 2.418 69 G HA2 -0.424 3.527 3.960 -0.014 0.000 0.217 69 G HA3 -0.424 3.531 3.960 -0.008 0.000 0.217 69 G C 1.032 175.902 174.900 -0.049 0.000 1.158 69 G CA 2.101 47.190 45.100 -0.019 0.000 0.771 69 G HN 0.277 8.553 8.290 0.000 0.014 0.545 70 D N 1.743 122.087 120.400 -0.094 0.000 2.144 70 D HA -0.287 4.264 4.640 -0.148 0.000 0.199 70 D C 2.197 178.387 176.300 -0.182 0.000 0.984 70 D CA 3.185 57.063 54.000 -0.204 0.000 0.834 70 D CB -0.597 39.910 40.800 -0.489 0.000 0.955 70 D HN 0.035 8.363 8.370 -0.070 0.000 0.465 71 R N -1.234 119.183 120.500 -0.138 0.000 2.091 71 R HA -0.310 3.982 4.340 -0.080 0.000 0.238 71 R C 2.420 178.704 176.300 -0.026 0.000 1.136 71 R CA 3.192 59.247 56.100 -0.075 0.000 0.959 71 R CB -0.244 30.026 30.300 -0.049 0.000 0.856 71 R HN -0.665 7.422 8.270 -0.125 0.108 0.437 72 L N -1.584 119.624 121.223 -0.024 0.000 2.083 72 L HA -0.341 4.003 4.340 0.007 0.000 0.209 72 L C 1.853 178.734 176.870 0.017 0.000 1.083 72 L CA 2.756 57.596 54.840 0.000 0.000 0.752 72 L CB -0.731 41.327 42.059 -0.002 0.000 0.899 72 L HN -0.573 7.543 8.230 -0.035 0.093 0.433 73 K N -0.349 120.051 120.400 -0.000 0.000 2.057 73 K HA -0.348 3.993 4.320 0.035 0.000 0.207 73 K C 2.602 179.253 176.600 0.085 0.000 1.049 73 K CA 3.453 59.753 56.287 0.021 0.000 0.931 73 K CB -0.256 32.228 32.500 -0.025 0.000 0.714 73 K HN -0.732 7.399 8.250 -0.029 0.101 0.440 74 I N -0.277 120.347 120.570 0.090 0.000 2.179 74 I HA -0.505 3.915 4.170 0.416 0.000 0.242 74 I C 2.029 178.294 176.117 0.247 0.000 1.088 74 I CA 4.002 65.461 61.300 0.265 0.000 1.357 74 I CB -0.267 37.892 38.000 0.265 0.000 1.051 74 I HN 0.004 8.224 8.210 0.017 0.000 0.409 75 L N -1.824 119.481 121.223 0.136 0.000 2.056 75 L HA -0.351 4.045 4.340 0.094 0.000 0.207 75 L C 3.046 179.972 176.870 0.093 0.000 1.078 75 L CA 3.158 58.055 54.840 0.094 0.000 0.749 75 L CB -0.746 41.343 42.059 0.049 0.000 0.901 75 L HN -0.604 7.685 8.230 0.098 0.000 0.433 76 R N -0.675 119.879 120.500 0.091 0.000 2.066 76 R HA -0.313 4.068 4.340 0.069 0.000 0.232 76 R C 2.196 178.570 176.300 0.124 0.000 1.131 76 R CA 3.611 59.762 56.100 0.086 0.000 0.955 76 R CB -0.156 30.184 30.300 0.067 0.000 0.851 76 R HN 0.082 8.402 8.270 0.082 0.000 0.432 77 K N -0.807 119.700 120.400 0.178 0.000 2.097 77 K HA -0.332 4.115 4.320 0.211 0.000 0.206 77 K C 2.312 179.068 176.600 0.259 0.000 1.049 77 K CA 3.478 59.920 56.287 0.259 0.000 0.933 77 K CB -0.330 32.398 32.500 0.381 0.000 0.717 77 K HN 0.317 8.561 8.250 0.175 0.110 0.442 78 S N 0.434 116.237 115.700 0.171 0.000 2.383 78 S HA -0.341 4.084 4.470 -0.075 0.000 0.229 78 S C 2.063 176.723 174.600 0.100 0.000 1.030 78 S CA 3.655 61.868 58.200 0.023 0.000 1.002 78 S CB -0.312 62.862 63.200 -0.044 0.000 0.829 78 S HN 0.103 8.525 8.310 0.202 0.009 0.467 79 K N 0.607 121.066 120.400 0.099 0.000 2.147 79 K HA -0.299 4.069 4.320 0.079 0.000 0.205 79 K C 2.213 178.879 176.600 0.111 0.000 1.049 79 K CA 3.041 59.382 56.287 0.090 0.000 0.936 79 K CB -0.185 32.355 32.500 0.067 0.000 0.722 79 K HN -0.526 7.687 8.250 0.098 0.096 0.446 80 S N -0.480 115.301 115.700 0.135 0.000 2.440 80 S HA -0.225 4.290 4.470 0.074 0.000 0.238 80 S C 0.804 175.461 174.600 0.096 0.000 1.010 80 S CA 2.662 60.933 58.200 0.118 0.000 0.972 80 S CB -0.759 62.536 63.200 0.159 0.000 0.774 80 S HN -0.616 7.655 8.310 0.151 0.130 0.501 81 F N 2.317 122.253 119.950 -0.023 0.000 2.154 81 F HA -0.245 4.130 4.527 -0.253 0.000 0.301 81 F C 0.014 175.721 175.800 -0.154 0.000 1.087 81 F CA 2.264 60.148 58.000 -0.193 0.000 1.274 81 F CB 0.595 39.398 39.000 -0.330 0.000 1.009 81 F HN -0.297 8.002 8.300 0.274 0.166 0.485 82 Q N 0.000 119.838 119.800 0.064 0.000 2.315 82 Q HA 0.000 4.288 4.340 -0.087 0.000 0.214 82 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 82 Q CB 0.000 28.782 28.738 0.074 0.000 1.108 82 Q HN 0.000 8.258 8.270 0.154 0.104 0.481