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 1pzr_1_B DATA FIRST_RESID 61 DATA SEQUENCE ASDDELFSML DQRFGGGEDL LMSGDNGMTE EKLRRYLKRT VTELDSVTAR DATA SEQUENCE LREVEHRAGE 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 61 A HA 0.000 4.277 4.320 -0.072 0.000 0.244 61 A C 0.000 177.516 177.584 -0.114 0.000 1.274 61 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 61 A CB 0.000 18.946 19.000 -0.090 0.000 0.831 62 S N 3.137 118.767 115.700 -0.115 0.000 2.537 62 S HA -0.072 4.326 4.470 -0.120 0.000 0.286 62 S C 0.609 175.061 174.600 -0.246 0.000 1.299 62 S CA -0.613 57.503 58.200 -0.140 0.000 1.067 62 S CB 1.066 64.202 63.200 -0.107 0.000 0.864 62 S HN 0.242 8.495 8.310 -0.095 0.000 0.494 63 D N 5.234 125.448 120.400 -0.310 0.000 2.144 63 D HA -0.277 3.938 4.640 -0.707 0.000 0.199 63 D C 1.454 177.197 176.300 -0.928 0.000 0.984 63 D CA 3.140 56.737 54.000 -0.670 0.000 0.834 63 D CB -0.013 40.488 40.800 -0.499 0.000 0.955 63 D HN 0.544 8.788 8.370 -0.208 0.000 0.465 64 D N -1.308 118.861 120.400 -0.385 0.000 2.149 64 D HA -0.258 4.374 4.640 -0.013 0.000 0.198 64 D C 1.981 178.167 176.300 -0.190 0.000 0.990 64 D CA 3.291 57.189 54.000 -0.170 0.000 0.839 64 D CB -0.471 40.299 40.800 -0.050 0.000 0.948 64 D HN 0.411 8.622 8.370 -0.240 0.014 0.460 65 E N -0.361 119.708 120.200 -0.218 0.000 2.058 65 E HA -0.330 3.962 4.350 -0.098 0.000 0.194 65 E C 2.182 178.679 176.600 -0.171 0.000 0.997 65 E CA 3.022 59.328 56.400 -0.156 0.000 0.801 65 E CB -0.061 29.556 29.700 -0.139 0.000 0.746 65 E HN -0.614 7.485 8.360 -0.235 0.120 0.450 66 L N -2.521 118.521 121.223 -0.302 0.000 2.056 66 L HA -0.250 4.008 4.340 -0.138 0.000 0.207 66 L C 2.653 179.464 176.870 -0.098 0.000 1.078 66 L CA 2.257 56.952 54.840 -0.242 0.000 0.749 66 L CB -1.002 40.847 42.059 -0.350 0.000 0.901 66 L HN -0.726 7.250 8.230 -0.423 0.000 0.433 67 F N -2.096 117.771 119.950 -0.138 0.000 2.216 67 F HA -0.307 4.175 4.527 -0.075 0.000 0.300 67 F C 2.688 178.458 175.800 -0.051 0.000 1.085 67 F CA 0.702 58.606 58.000 -0.161 0.000 1.326 67 F CB -1.754 36.921 39.000 -0.540 0.000 1.027 67 F HN 0.087 7.982 8.300 -0.675 0.000 0.497 68 S N -0.659 115.094 115.700 0.088 0.000 2.370 68 S HA -0.405 4.113 4.470 0.080 0.000 0.226 68 S C 1.776 176.378 174.600 0.004 0.000 1.033 68 S CA 3.552 61.780 58.200 0.046 0.000 1.011 68 S CB -0.458 62.745 63.200 0.005 0.000 0.852 68 S HN 0.333 8.431 8.310 0.015 0.221 0.457 69 M N -0.508 119.081 119.600 -0.018 0.000 2.202 69 M HA -0.352 4.112 4.480 -0.026 0.000 0.262 69 M C 1.924 178.156 176.300 -0.114 0.000 1.063 69 M CA 3.517 58.793 55.300 -0.041 0.000 1.097 69 M CB -0.160 32.423 32.600 -0.027 0.000 1.382 69 M HN -0.646 7.538 8.290 -0.015 0.097 0.413 70 L N -2.154 118.933 121.223 -0.226 0.000 2.131 70 L HA -0.328 3.509 4.340 -0.838 0.000 0.206 70 L C 1.855 178.387 176.870 -0.564 0.000 1.087 70 L CA 2.374 56.753 54.840 -0.769 0.000 0.767 70 L CB -0.847 40.539 42.059 -1.122 0.000 0.917 70 L HN -0.688 7.348 8.230 -0.100 0.134 0.441 71 D N -0.512 119.778 120.400 -0.183 0.000 2.133 71 D HA -0.352 4.257 4.640 -0.052 0.000 0.195 71 D C 2.592 178.884 176.300 -0.014 0.000 0.997 71 D CA 3.577 57.550 54.000 -0.046 0.000 0.840 71 D CB 0.016 40.842 40.800 0.044 0.000 0.947 71 D HN -0.112 8.116 8.370 -0.071 0.100 0.452 72 Q N -2.439 117.351 119.800 -0.017 0.000 2.096 72 Q HA -0.170 4.186 4.340 0.028 0.000 0.197 72 Q C 2.570 178.602 176.000 0.053 0.000 0.964 72 Q CA 2.468 58.283 55.803 0.019 0.000 0.838 72 Q CB 0.033 28.779 28.738 0.013 0.000 0.906 72 Q HN -0.621 7.616 8.270 -0.039 0.009 0.444 73 R N -0.737 119.800 120.500 0.062 0.000 2.073 73 R HA -0.194 4.221 4.340 0.125 0.000 0.229 73 R C 2.718 179.213 176.300 0.325 0.000 1.120 73 R CA 2.745 58.947 56.100 0.171 0.000 0.967 73 R CB 0.058 30.479 30.300 0.201 0.000 0.862 73 R HN -0.765 7.499 8.270 -0.010 0.000 0.436 74 F N -4.733 115.214 119.950 -0.005 0.000 2.407 74 F HA -0.054 4.454 4.527 -0.033 0.000 0.299 74 F C 0.664 176.442 175.800 -0.036 0.000 1.097 74 F CA -0.528 57.450 58.000 -0.036 0.000 1.422 74 F CB 0.285 39.235 39.000 -0.083 0.000 1.067 74 F HN 0.165 8.503 8.300 0.263 0.120 0.539 75 G N -3.575 105.325 108.800 0.166 0.000 4.357 75 G HA2 -0.044 3.957 3.960 0.068 0.000 0.234 75 G HA3 -0.044 3.959 3.960 0.072 0.000 0.234 75 G C -0.551 174.383 174.900 0.057 0.000 3.600 75 G CA 0.081 45.231 45.100 0.084 0.000 0.615 75 G HN -0.987 7.258 8.290 0.160 0.142 0.209 76 G N -0.490 108.343 108.800 0.055 0.000 2.353 76 G HA2 -0.091 3.890 3.960 0.034 0.000 0.239 76 G HA3 -0.091 3.923 3.960 0.037 -0.031 0.239 76 G C 0.079 174.997 174.900 0.029 0.000 1.295 76 G CA 0.421 45.543 45.100 0.038 0.000 0.884 76 G HN -0.301 8.029 8.290 0.067 0.000 0.537 77 G N 1.261 110.075 108.800 0.024 0.000 2.854 77 G HA2 -0.202 3.768 3.960 0.017 0.000 0.686 77 G HA3 -0.202 3.768 3.960 0.018 0.000 0.686 77 G C -1.418 173.493 174.900 0.018 0.000 1.202 77 G CA -0.187 44.924 45.100 0.019 0.000 0.878 77 G HN -0.175 8.129 8.290 0.024 0.000 0.583 78 E N 0.906 121.115 120.200 0.016 0.000 1.803 78 E HA 0.182 4.540 4.350 0.013 0.000 0.192 78 E C -1.840 174.767 176.600 0.012 0.000 1.647 78 E CA -0.169 56.240 56.400 0.014 0.000 1.036 78 E CB 0.341 30.051 29.700 0.016 0.000 1.736 78 E HN -0.305 8.064 8.360 0.015 0.000 0.608 79 D N -1.440 118.966 120.400 0.011 0.000 2.119 79 D HA 0.084 4.729 4.640 0.009 0.000 0.311 79 D C -0.526 175.779 176.300 0.010 0.000 1.155 79 D CA 0.189 54.195 54.000 0.009 0.000 1.036 79 D CB 0.800 41.604 40.800 0.008 0.000 1.855 79 D HN -0.080 8.297 8.370 0.011 0.000 0.523 80 L N 1.545 122.773 121.223 0.010 0.000 2.490 80 L HA -0.060 4.286 4.340 0.009 0.000 0.274 80 L C -0.276 176.601 176.870 0.012 0.000 1.201 80 L CA -0.356 54.490 54.840 0.010 0.000 0.869 80 L CB 0.474 42.538 42.059 0.009 0.000 1.123 80 L HN -0.562 7.674 8.230 0.009 0.000 0.484 81 L N 4.280 125.510 121.223 0.012 0.000 2.499 81 L HA -0.095 4.254 4.340 0.015 0.000 0.273 81 L C 0.994 177.875 176.870 0.018 0.000 1.195 81 L CA 0.357 55.205 54.840 0.014 0.000 0.882 81 L CB 1.082 43.149 42.059 0.013 0.000 1.133 81 L HN -0.033 8.203 8.230 0.010 0.000 0.483 82 M N 3.592 123.205 119.600 0.022 0.000 2.117 82 M HA -0.224 4.273 4.480 0.028 0.000 0.262 82 M C 0.396 176.714 176.300 0.030 0.000 1.065 82 M CA 1.471 56.788 55.300 0.029 0.000 1.114 82 M CB -0.939 31.684 32.600 0.038 0.000 1.361 82 M HN 0.231 8.534 8.290 0.022 0.000 0.408 83 S N -0.478 115.238 115.700 0.026 0.000 3.330 83 S HA -0.270 4.212 4.470 0.021 0.000 0.630 83 S C -0.752 173.865 174.600 0.030 0.000 2.776 83 S CA 0.905 59.119 58.200 0.024 0.000 3.494 83 S CB -0.352 62.860 63.200 0.020 0.000 0.291 83 S HN -0.143 8.181 8.310 0.024 0.000 1.451 84 G N -0.081 108.735 108.800 0.027 0.000 2.380 84 G HA2 0.036 4.019 3.960 0.038 0.000 0.305 84 G HA3 0.036 4.015 3.960 0.031 0.000 0.305 84 G C -2.663 172.252 174.900 0.025 0.000 1.672 84 G CA -0.141 44.978 45.100 0.031 0.000 0.904 84 G HN -0.366 7.937 8.290 0.023 0.000 0.686 85 D N 0.021 120.437 120.400 0.026 0.000 3.964 85 D HA -0.094 4.557 4.640 0.018 0.000 0.269 85 D C -0.891 175.422 176.300 0.021 0.000 1.500 85 D CA -0.115 53.898 54.000 0.020 0.000 0.770 85 D CB 0.419 41.230 40.800 0.017 0.000 1.356 85 D HN -0.128 8.261 8.370 0.032 0.000 0.755 86 N N 0.370 119.085 118.700 0.025 0.000 2.492 86 N HA 0.023 4.778 4.740 0.025 0.000 0.262 86 N C 1.075 176.596 175.510 0.018 0.000 1.202 86 N CA 0.316 53.380 53.050 0.024 0.000 0.926 86 N CB 0.638 39.141 38.487 0.026 0.000 1.078 86 N HN -0.190 8.206 8.380 0.027 0.000 0.454 87 G N 2.041 110.850 108.800 0.016 0.000 2.433 87 G HA2 -0.206 3.761 3.960 0.012 0.000 0.216 87 G HA3 -0.206 3.761 3.960 0.013 0.000 0.216 87 G C -0.404 174.504 174.900 0.014 0.000 1.186 87 G CA 1.346 46.454 45.100 0.014 0.000 0.779 87 G HN 0.325 8.625 8.290 0.017 0.000 0.543 88 M N -3.850 115.760 119.600 0.015 0.000 3.345 88 M HA 0.223 4.712 4.480 0.016 0.000 0.465 88 M C -0.284 176.027 176.300 0.019 0.000 1.973 88 M CA -0.739 54.571 55.300 0.016 0.000 0.737 88 M CB -0.015 32.593 32.600 0.015 0.000 3.302 88 M HN -0.813 7.486 8.290 0.016 0.000 0.458 89 T N 2.779 117.347 114.554 0.023 0.000 2.851 89 T HA -0.131 4.242 4.350 0.038 0.000 0.262 89 T C 1.936 176.651 174.700 0.025 0.000 1.043 89 T CA 3.158 65.277 62.100 0.032 0.000 1.140 89 T CB -0.307 68.584 68.868 0.039 0.000 0.872 89 T HN 0.088 8.340 8.240 0.021 0.000 0.446 90 E N 0.469 120.682 120.200 0.022 0.000 2.070 90 E HA -0.344 4.021 4.350 0.023 0.000 0.197 90 E C 1.886 178.494 176.600 0.013 0.000 1.004 90 E CA 3.190 59.602 56.400 0.019 0.000 0.805 90 E CB -0.464 29.246 29.700 0.018 0.000 0.744 90 E HN 0.191 8.564 8.360 0.022 0.000 0.451 91 E N -1.201 119.007 120.200 0.014 0.000 2.086 91 E HA -0.340 4.020 4.350 0.017 0.000 0.205 91 E C 2.099 178.712 176.600 0.021 0.000 1.027 91 E CA 3.134 59.544 56.400 0.017 0.000 0.830 91 E CB -0.649 29.062 29.700 0.018 0.000 0.751 91 E HN 0.187 8.556 8.360 0.015 0.000 0.456 92 K N -2.021 118.376 120.400 -0.005 0.000 2.062 92 K HA -0.223 4.140 4.320 0.072 0.000 0.205 92 K C 2.116 178.659 176.600 -0.095 0.000 1.051 92 K CA 2.723 58.976 56.287 -0.057 0.000 0.941 92 K CB -0.347 32.028 32.500 -0.208 0.000 0.719 92 K HN -0.768 7.479 8.250 -0.007 -0.002 0.440 93 L N -2.189 118.983 121.223 -0.085 0.000 2.362 93 L HA -0.282 3.992 4.340 -0.112 0.000 0.219 93 L C 2.788 179.670 176.870 0.019 0.000 1.134 93 L CA 2.377 57.194 54.840 -0.039 0.000 0.807 93 L CB -0.937 41.137 42.059 0.025 0.000 0.927 93 L HN -0.067 8.064 8.230 -0.046 0.071 0.447 94 R N -0.592 119.923 120.500 0.025 0.000 2.057 94 R HA -0.274 4.080 4.340 0.023 0.000 0.229 94 R C 2.290 178.605 176.300 0.026 0.000 1.136 94 R CA 3.836 59.951 56.100 0.025 0.000 0.952 94 R CB -0.317 29.993 30.300 0.017 0.000 0.848 94 R HN 0.486 8.591 8.270 0.019 0.177 0.430 95 R N -0.840 119.678 120.500 0.030 0.000 2.062 95 R HA -0.204 4.114 4.340 -0.037 0.000 0.226 95 R C 2.606 178.893 176.300 -0.022 0.000 1.125 95 R CA 2.903 58.986 56.100 -0.028 0.000 0.966 95 R CB -0.632 29.614 30.300 -0.090 0.000 0.861 95 R HN -0.730 7.571 8.270 0.052 0.000 0.433 96 Y N -1.673 118.586 120.300 -0.069 0.000 2.145 96 Y HA -0.315 4.363 4.550 0.213 0.000 0.286 96 Y C 2.199 178.144 175.900 0.075 0.000 1.145 96 Y CA 3.773 61.863 58.100 -0.016 0.000 1.148 96 Y CB -0.459 37.749 38.460 -0.420 0.000 0.981 96 Y HN -0.411 8.030 8.280 0.267 0.000 0.507 97 L N -0.696 120.625 121.223 0.162 0.000 2.023 97 L HA -0.063 4.380 4.340 0.170 0.000 0.205 97 L C 1.758 178.680 176.870 0.086 0.000 1.073 97 L CA 1.871 56.790 54.840 0.131 0.000 0.745 97 L CB -0.311 41.805 42.059 0.094 0.000 0.900 97 L HN -0.535 7.769 8.230 0.123 0.000 0.435 98 K N -1.908 118.520 120.400 0.047 0.000 2.113 98 K HA -0.462 3.865 4.320 0.011 0.000 0.208 98 K C 2.465 179.051 176.600 -0.022 0.000 1.047 98 K CA 3.440 59.731 56.287 0.008 0.000 0.928 98 K CB -0.118 32.376 32.500 -0.010 0.000 0.716 98 K HN -0.613 7.665 8.250 0.047 0.000 0.446 99 R N -2.077 118.404 120.500 -0.032 0.000 2.075 99 R HA -0.128 4.089 4.340 -0.206 0.000 0.226 99 R C 2.025 178.253 176.300 -0.120 0.000 1.114 99 R CA 2.309 58.310 56.100 -0.166 0.000 0.972 99 R CB -0.422 29.701 30.300 -0.295 0.000 0.869 99 R HN -0.290 7.973 8.270 0.014 0.016 0.437 100 T N 0.752 115.380 114.554 0.123 0.000 2.684 100 T HA -0.404 4.151 4.350 0.343 0.000 0.267 100 T C 2.107 176.865 174.700 0.096 0.000 1.036 100 T CA 4.780 67.013 62.100 0.221 0.000 1.148 100 T CB -0.428 68.607 68.868 0.277 0.000 0.863 100 T HN 0.161 8.326 8.240 0.187 0.188 0.436 101 V N -1.580 118.371 119.914 0.062 0.000 2.469 101 V HA -0.459 3.691 4.120 0.049 0.000 0.251 101 V C 1.637 177.733 176.094 0.005 0.000 1.064 101 V CA 3.944 66.266 62.300 0.036 0.000 1.066 101 V CB -0.648 31.192 31.823 0.028 0.000 0.667 101 V HN -0.070 8.161 8.190 0.068 0.000 0.461 102 T N 2.962 117.498 114.554 -0.030 0.000 2.770 102 T HA -0.306 4.021 4.350 -0.038 0.000 0.263 102 T C 1.869 176.531 174.700 -0.064 0.000 1.039 102 T CA 5.497 67.562 62.100 -0.057 0.000 1.142 102 T CB -0.096 68.715 68.868 -0.095 0.000 0.868 102 T HN -0.673 7.442 8.240 -0.037 0.102 0.435 103 E N 2.071 122.215 120.200 -0.093 0.000 2.077 103 E HA -0.291 4.004 4.350 -0.092 0.000 0.193 103 E C 2.290 178.897 176.600 0.012 0.000 0.989 103 E CA 2.882 59.241 56.400 -0.069 0.000 0.800 103 E CB -0.503 29.145 29.700 -0.086 0.000 0.746 103 E HN 0.194 8.375 8.360 -0.119 0.107 0.452 104 L N -0.291 120.955 121.223 0.039 0.000 2.083 104 L HA -0.225 4.153 4.340 0.062 0.000 0.209 104 L C 1.895 178.781 176.870 0.027 0.000 1.083 104 L CA 3.348 58.218 54.840 0.050 0.000 0.752 104 L CB -0.578 41.519 42.059 0.063 0.000 0.899 104 L HN 0.709 8.833 8.230 0.039 0.130 0.433 105 D N -1.530 118.877 120.400 0.012 0.000 2.234 105 D HA -0.171 4.474 4.640 0.009 0.000 0.205 105 D C 2.656 178.955 176.300 -0.001 0.000 0.962 105 D CA 2.760 56.762 54.000 0.004 0.000 0.855 105 D CB -0.122 40.676 40.800 -0.004 0.000 0.951 105 D HN -0.195 7.970 8.370 0.006 0.209 0.500 106 S N 0.440 116.136 115.700 -0.008 0.000 2.338 106 S HA -0.192 4.270 4.470 -0.013 0.000 0.218 106 S C 2.204 176.805 174.600 0.002 0.000 1.032 106 S CA 3.650 61.844 58.200 -0.011 0.000 0.999 106 S CB 0.031 63.215 63.200 -0.026 0.000 0.905 106 S HN -0.088 7.984 8.310 -0.012 0.230 0.439 107 V N -0.661 119.260 119.914 0.012 0.000 2.282 107 V HA -0.381 3.750 4.120 0.019 0.000 0.249 107 V C 2.050 178.155 176.094 0.019 0.000 1.057 107 V CA 3.693 66.006 62.300 0.021 0.000 1.032 107 V CB -1.515 30.328 31.823 0.034 0.000 0.645 107 V HN 0.263 8.461 8.190 0.014 0.000 0.447 108 T N 0.540 115.104 114.554 0.018 0.000 2.821 108 T HA -0.343 4.018 4.350 0.018 0.000 0.267 108 T C 1.529 176.236 174.700 0.011 0.000 1.046 108 T CA 3.623 65.732 62.100 0.016 0.000 1.139 108 T CB -0.489 68.388 68.868 0.016 0.000 0.871 108 T HN -0.640 7.612 8.240 0.019 0.000 0.454 109 A N 1.475 124.300 122.820 0.007 0.000 1.902 109 A HA -0.297 4.024 4.320 0.002 0.000 0.217 109 A C 2.171 179.759 177.584 0.006 0.000 1.181 109 A CA 3.024 55.063 52.037 0.003 0.000 0.623 109 A CB -0.389 18.610 19.000 -0.001 0.000 0.818 109 A HN -0.318 7.735 8.150 0.007 0.102 0.443 110 R N -3.165 117.340 120.500 0.009 0.000 2.161 110 R HA -0.026 4.322 4.340 0.013 0.000 0.213 110 R C 1.981 178.293 176.300 0.020 0.000 1.055 110 R CA 0.843 56.952 56.100 0.014 0.000 0.996 110 R CB -0.232 30.075 30.300 0.012 0.000 0.901 110 R HN -0.219 8.056 8.270 0.008 0.000 0.456 111 L N 0.817 122.052 121.223 0.019 0.000 2.043 111 L HA -0.357 3.998 4.340 0.025 0.000 0.212 111 L C 0.916 177.802 176.870 0.027 0.000 1.075 111 L CA 3.375 58.228 54.840 0.023 0.000 0.752 111 L CB -0.397 41.675 42.059 0.021 0.000 0.891 111 L HN 0.478 8.538 8.230 0.017 0.181 0.432 112 R N -4.251 116.261 120.500 0.021 0.000 2.105 112 R HA -0.385 3.967 4.340 0.020 0.000 0.239 112 R C 2.138 178.460 176.300 0.036 0.000 1.135 112 R CA 3.004 59.115 56.100 0.019 0.000 0.967 112 R CB -0.995 29.307 30.300 0.003 0.000 0.861 112 R HN -0.587 7.683 8.270 0.016 0.009 0.442 113 E N -0.239 119.986 120.200 0.042 0.000 2.122 113 E HA -0.177 4.233 4.350 0.100 0.000 0.190 113 E C 1.927 178.582 176.600 0.092 0.000 0.977 113 E CA 2.019 58.465 56.400 0.076 0.000 0.820 113 E CB 0.234 29.967 29.700 0.055 0.000 0.770 113 E HN -0.671 7.600 8.360 0.030 0.107 0.462 114 V N 0.657 120.604 119.914 0.055 0.000 2.324 114 V HA -0.612 3.530 4.120 0.036 0.000 0.250 114 V C 1.432 177.553 176.094 0.045 0.000 1.060 114 V CA 4.574 66.899 62.300 0.042 0.000 1.042 114 V CB 0.074 31.915 31.823 0.029 0.000 0.650 114 V HN 0.368 8.409 8.190 0.044 0.176 0.450 115 E N -3.423 116.812 120.200 0.057 0.000 2.106 115 E HA -0.362 4.009 4.350 0.035 0.000 0.192 115 E C 0.967 177.614 176.600 0.078 0.000 0.984 115 E CA 2.225 58.658 56.400 0.055 0.000 0.806 115 E CB -0.406 29.327 29.700 0.054 0.000 0.750 115 E HN -0.515 7.873 8.360 0.057 0.007 0.458 116 H N 0.295 119.367 119.070 0.003 0.000 2.256 116 H HA -0.092 4.466 4.556 0.003 0.000 0.301 116 H C 1.566 176.896 175.328 0.002 0.000 1.062 116 H CA 2.323 58.373 56.048 0.003 0.000 1.283 116 H CB 0.683 30.446 29.762 0.002 0.000 1.379 116 H HN -0.663 7.636 8.280 0.187 0.093 0.493 117 R N -2.447 118.019 120.500 -0.056 0.000 2.066 117 R HA -0.236 3.958 4.340 -0.243 0.000 0.232 117 R C 0.012 176.267 176.300 -0.075 0.000 1.131 117 R CA 1.269 57.302 56.100 -0.113 0.000 0.955 117 R CB 0.572 30.870 30.300 -0.004 0.000 0.851 117 R HN 0.018 8.366 8.270 0.130 0.000 0.432 118 A N -2.205 120.599 122.820 -0.026 0.000 5.699 118 A HA -0.225 4.222 4.320 -0.003 -0.129 0.280 118 A C -0.926 176.648 177.584 -0.016 0.000 2.071 118 A CA 0.815 52.842 52.037 -0.018 0.000 0.714 118 A CB -0.934 18.049 19.000 -0.028 0.000 1.162 118 A HN -0.313 7.750 8.150 0.002 0.089 0.363 119 G N -1.359 107.430 108.800 -0.017 0.000 2.503 119 G HA2 -0.009 3.941 3.960 -0.017 0.000 0.305 119 G HA3 -0.009 3.946 3.960 -0.008 0.000 0.305 119 G C -1.181 173.712 174.900 -0.012 0.000 1.575 119 G CA -0.563 44.529 45.100 -0.013 0.000 0.890 119 G HN -0.234 8.045 8.290 -0.018 0.000 0.612 120 E N 0.000 120.193 120.200 -0.012 0.000 2.725 120 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 120 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 120 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 120 E HN 0.000 8.352 8.360 -0.013 0.000 0.440