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_A 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 4.281 4.320 -0.065 0.000 0.244 61 A C 0.000 177.525 177.584 -0.098 0.000 1.274 61 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 61 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 62 S N 2.500 118.142 115.700 -0.097 0.000 2.568 62 S HA -0.045 4.372 4.470 -0.088 0.000 0.282 62 S C 0.416 174.898 174.600 -0.196 0.000 1.338 62 S CA -0.608 57.526 58.200 -0.110 0.000 1.045 62 S CB 0.992 64.142 63.200 -0.083 0.000 0.873 62 S HN 0.220 8.480 8.310 -0.083 0.000 0.516 63 D N 3.921 124.186 120.400 -0.225 0.000 2.183 63 D HA -0.198 4.087 4.640 -0.591 0.000 0.203 63 D C 1.306 177.195 176.300 -0.685 0.000 0.969 63 D CA 2.906 56.604 54.000 -0.503 0.000 0.842 63 D CB 0.031 40.661 40.800 -0.283 0.000 0.957 63 D HN 0.509 8.799 8.370 -0.134 0.000 0.484 64 D N -1.078 119.181 120.400 -0.236 0.000 2.149 64 D HA -0.245 4.417 4.640 0.036 0.000 0.198 64 D C 1.893 178.089 176.300 -0.172 0.000 0.990 64 D CA 3.395 57.333 54.000 -0.103 0.000 0.839 64 D CB -0.653 40.136 40.800 -0.019 0.000 0.948 64 D HN 0.304 8.595 8.370 -0.132 0.000 0.460 65 E N -0.715 119.368 120.200 -0.195 0.000 2.118 65 E HA -0.297 3.990 4.350 -0.105 0.000 0.195 65 E C 1.896 178.377 176.600 -0.199 0.000 0.992 65 E CA 2.874 59.179 56.400 -0.158 0.000 0.804 65 E CB -0.175 29.443 29.700 -0.137 0.000 0.741 65 E HN -0.389 7.839 8.360 -0.195 0.015 0.458 66 L N -2.506 118.505 121.223 -0.353 0.000 2.095 66 L HA -0.162 4.044 4.340 -0.223 0.000 0.204 66 L C 2.396 179.100 176.870 -0.276 0.000 1.080 66 L CA 1.966 56.587 54.840 -0.365 0.000 0.759 66 L CB -0.671 41.061 42.059 -0.544 0.000 0.914 66 L HN -0.512 7.316 8.230 -0.466 0.123 0.439 67 F N -1.737 118.061 119.950 -0.253 0.000 2.502 67 F HA -0.201 4.155 4.527 -0.285 0.000 0.298 67 F C 2.666 178.370 175.800 -0.161 0.000 1.111 67 F CA 0.876 58.642 58.000 -0.390 0.000 1.445 67 F CB -1.555 36.841 39.000 -1.006 0.000 1.081 67 F HN 0.256 8.028 8.300 -0.766 0.069 0.558 68 S N 0.764 116.470 115.700 0.009 0.000 2.345 68 S HA -0.323 4.181 4.470 0.057 0.000 0.220 68 S C 1.677 176.269 174.600 -0.014 0.000 1.031 68 S CA 3.669 61.877 58.200 0.013 0.000 0.996 68 S CB -0.272 62.917 63.200 -0.018 0.000 0.882 68 S HN 0.351 8.384 8.310 -0.069 0.236 0.445 69 M N -0.074 119.498 119.600 -0.047 0.000 2.149 69 M HA -0.352 4.106 4.480 -0.037 0.000 0.261 69 M C 2.079 178.313 176.300 -0.111 0.000 1.064 69 M CA 3.446 58.712 55.300 -0.056 0.000 1.102 69 M CB -0.491 32.077 32.600 -0.054 0.000 1.369 69 M HN -0.739 7.515 8.290 -0.059 0.000 0.408 70 L N -1.586 119.519 121.223 -0.197 0.000 2.141 70 L HA -0.358 3.577 4.340 -0.676 0.000 0.209 70 L C 1.900 178.434 176.870 -0.561 0.000 1.094 70 L CA 2.811 57.270 54.840 -0.636 0.000 0.763 70 L CB -1.305 40.325 42.059 -0.714 0.000 0.908 70 L HN -0.615 7.452 8.230 -0.109 0.098 0.437 71 D N -0.993 119.324 120.400 -0.138 0.000 2.149 71 D HA -0.290 4.369 4.640 0.033 0.000 0.198 71 D C 2.386 178.699 176.300 0.021 0.000 0.990 71 D CA 3.324 57.329 54.000 0.009 0.000 0.839 71 D CB -0.381 40.471 40.800 0.086 0.000 0.948 71 D HN -0.665 7.531 8.370 -0.045 0.147 0.460 72 Q N -2.142 117.658 119.800 0.000 0.000 2.212 72 Q HA -0.143 4.220 4.340 0.040 0.000 0.199 72 Q C 2.580 178.613 176.000 0.055 0.000 0.950 72 Q CA 2.276 58.095 55.803 0.027 0.000 0.863 72 Q CB 0.234 28.981 28.738 0.015 0.000 0.944 72 Q HN -0.448 7.701 8.270 -0.027 0.105 0.465 73 R N -0.774 119.757 120.500 0.051 0.000 2.075 73 R HA -0.174 4.232 4.340 0.110 0.000 0.226 73 R C 2.620 179.099 176.300 0.299 0.000 1.114 73 R CA 2.690 58.874 56.100 0.140 0.000 0.972 73 R CB 0.119 30.499 30.300 0.133 0.000 0.869 73 R HN -0.414 7.762 8.270 -0.023 0.081 0.437 74 F N -4.132 115.833 119.950 0.024 0.000 2.502 74 F HA -0.061 4.461 4.527 -0.008 0.000 0.298 74 F C 0.607 176.401 175.800 -0.011 0.000 1.111 74 F CA -0.494 57.503 58.000 -0.005 0.000 1.445 74 F CB 0.419 39.398 39.000 -0.035 0.000 1.081 74 F HN 0.098 8.406 8.300 0.212 0.119 0.558 75 G N -3.494 105.420 108.800 0.190 0.000 4.180 75 G HA2 -0.060 3.949 3.960 0.081 0.000 0.234 75 G HA3 -0.060 3.955 3.960 0.091 0.000 0.234 75 G C -0.546 174.398 174.900 0.073 0.000 3.778 75 G CA 0.013 45.174 45.100 0.102 0.000 0.598 75 G HN -1.014 7.237 8.290 0.184 0.149 0.220 76 G N -0.007 108.833 108.800 0.066 0.000 2.353 76 G HA2 -0.242 3.744 3.960 0.045 0.000 0.239 76 G HA3 -0.242 3.768 3.960 0.042 -0.025 0.239 76 G C 0.288 175.209 174.900 0.036 0.000 1.295 76 G CA 0.273 45.401 45.100 0.046 0.000 0.884 76 G HN -0.295 8.041 8.290 0.076 0.000 0.537 77 G N 1.697 110.515 108.800 0.030 0.000 2.764 77 G HA2 -0.154 3.818 3.960 0.022 0.000 0.686 77 G HA3 -0.154 3.819 3.960 0.022 0.000 0.686 77 G C -1.872 173.043 174.900 0.024 0.000 1.258 77 G CA -0.324 44.791 45.100 0.024 0.000 0.846 77 G HN -0.090 8.218 8.290 0.030 0.000 0.596 78 E N 0.930 121.142 120.200 0.020 0.000 1.659 78 E HA 0.141 4.501 4.350 0.017 0.000 0.189 78 E C -1.992 174.616 176.600 0.015 0.000 1.829 78 E CA -0.382 56.028 56.400 0.018 0.000 1.111 78 E CB 0.773 30.486 29.700 0.021 0.000 1.579 78 E HN -0.387 7.984 8.360 0.018 0.000 0.656 79 D N -1.897 118.511 120.400 0.014 0.000 2.001 79 D HA 0.044 4.691 4.640 0.011 0.000 0.337 79 D C -0.411 175.896 176.300 0.011 0.000 1.148 79 D CA 0.327 54.334 54.000 0.011 0.000 1.057 79 D CB 0.895 41.701 40.800 0.009 0.000 1.884 79 D HN -0.098 8.280 8.370 0.014 0.000 0.529 80 L N 1.427 122.656 121.223 0.011 0.000 2.490 80 L HA -0.085 4.261 4.340 0.009 0.000 0.274 80 L C -0.132 176.747 176.870 0.014 0.000 1.201 80 L CA -0.297 54.550 54.840 0.011 0.000 0.869 80 L CB 0.478 42.543 42.059 0.009 0.000 1.123 80 L HN -0.499 7.738 8.230 0.011 0.000 0.484 81 L N 3.706 124.936 121.223 0.013 0.000 2.499 81 L HA -0.105 4.244 4.340 0.016 0.000 0.273 81 L C 1.006 177.887 176.870 0.019 0.000 1.195 81 L CA 0.458 55.307 54.840 0.015 0.000 0.882 81 L CB 1.032 43.099 42.059 0.013 0.000 1.133 81 L HN -0.027 8.209 8.230 0.011 0.000 0.483 82 M N 3.566 123.180 119.600 0.024 0.000 2.117 82 M HA -0.210 4.288 4.480 0.030 0.000 0.262 82 M C 0.389 176.706 176.300 0.029 0.000 1.065 82 M CA 1.409 56.727 55.300 0.030 0.000 1.114 82 M CB -0.946 31.678 32.600 0.040 0.000 1.361 82 M HN 0.211 8.515 8.290 0.023 0.000 0.408 83 S N -0.435 115.280 115.700 0.025 0.000 3.245 83 S HA -0.268 4.214 4.470 0.020 0.000 0.631 83 S C -0.781 173.836 174.600 0.028 0.000 2.821 83 S CA 0.852 59.065 58.200 0.023 0.000 3.266 83 S CB -0.279 62.932 63.200 0.018 0.000 0.314 83 S HN -0.144 8.180 8.310 0.024 0.000 1.621 84 G N -0.353 108.462 108.800 0.025 0.000 2.387 84 G HA2 0.027 4.008 3.960 0.035 0.000 0.309 84 G HA3 0.027 4.005 3.960 0.030 0.000 0.309 84 G C -2.649 172.264 174.900 0.022 0.000 1.641 84 G CA -0.050 45.067 45.100 0.029 0.000 0.904 84 G HN -0.354 7.949 8.290 0.021 0.000 0.661 85 D N 0.699 121.113 120.400 0.023 0.000 3.868 85 D HA -0.073 4.577 4.640 0.017 0.000 0.283 85 D C -0.970 175.341 176.300 0.017 0.000 1.439 85 D CA -0.043 53.968 54.000 0.017 0.000 0.760 85 D CB 0.437 41.245 40.800 0.014 0.000 1.335 85 D HN -0.108 8.278 8.370 0.027 0.000 0.737 86 N N 0.122 118.835 118.700 0.021 0.000 2.520 86 N HA 0.088 4.839 4.740 0.018 0.000 0.273 86 N C 1.273 176.792 175.510 0.016 0.000 1.155 86 N CA 0.029 53.091 53.050 0.020 0.000 0.967 86 N CB 0.655 39.157 38.487 0.025 0.000 1.092 86 N HN -0.293 8.101 8.380 0.024 0.000 0.457 87 G N 2.186 110.994 108.800 0.013 0.000 2.433 87 G HA2 -0.218 3.749 3.960 0.011 0.000 0.216 87 G HA3 -0.218 3.748 3.960 0.010 0.000 0.216 87 G C -0.335 174.573 174.900 0.013 0.000 1.186 87 G CA 1.424 46.531 45.100 0.012 0.000 0.779 87 G HN 0.411 8.709 8.290 0.012 0.000 0.543 88 M N -3.974 115.635 119.600 0.015 0.000 3.637 88 M HA 0.216 4.707 4.480 0.018 0.000 0.416 88 M C -0.366 175.947 176.300 0.022 0.000 1.833 88 M CA -0.770 54.541 55.300 0.018 0.000 0.775 88 M CB 0.059 32.669 32.600 0.017 0.000 2.841 88 M HN -0.822 7.477 8.290 0.015 0.000 0.449 89 T N 2.758 117.329 114.554 0.028 0.000 2.770 89 T HA -0.193 4.185 4.350 0.046 0.000 0.263 89 T C 1.942 176.660 174.700 0.031 0.000 1.039 89 T CA 3.176 65.300 62.100 0.040 0.000 1.142 89 T CB -0.356 68.542 68.868 0.049 0.000 0.868 89 T HN 0.101 8.356 8.240 0.026 0.000 0.435 90 E N 0.357 120.573 120.200 0.027 0.000 2.048 90 E HA -0.378 3.990 4.350 0.030 0.000 0.202 90 E C 1.914 178.522 176.600 0.013 0.000 1.021 90 E CA 3.311 59.724 56.400 0.023 0.000 0.825 90 E CB -0.381 29.331 29.700 0.019 0.000 0.756 90 E HN 0.173 8.549 8.360 0.026 0.000 0.454 91 E N -1.577 118.629 120.200 0.011 0.000 2.113 91 E HA -0.351 4.002 4.350 0.006 0.000 0.210 91 E C 2.167 178.773 176.600 0.009 0.000 1.040 91 E CA 3.050 59.455 56.400 0.008 0.000 0.847 91 E CB -0.625 29.082 29.700 0.012 0.000 0.755 91 E HN 0.156 8.524 8.360 0.013 0.000 0.459 92 K N -1.651 118.746 120.400 -0.005 0.000 2.001 92 K HA -0.270 4.113 4.320 0.106 0.000 0.208 92 K C 2.240 178.811 176.600 -0.048 0.000 1.048 92 K CA 2.935 59.202 56.287 -0.033 0.000 0.932 92 K CB -0.345 32.017 32.500 -0.230 0.000 0.715 92 K HN -0.787 7.458 8.250 -0.008 0.000 0.437 93 L N -2.327 118.845 121.223 -0.085 0.000 2.349 93 L HA -0.320 3.994 4.340 -0.043 0.000 0.220 93 L C 2.873 179.763 176.870 0.035 0.000 1.130 93 L CA 2.658 57.492 54.840 -0.009 0.000 0.791 93 L CB -0.952 41.141 42.059 0.055 0.000 0.918 93 L HN -0.136 8.014 8.230 -0.058 0.045 0.444 94 R N -1.591 118.920 120.500 0.018 0.000 2.062 94 R HA -0.273 4.077 4.340 0.016 0.000 0.229 94 R C 2.303 178.599 176.300 -0.008 0.000 1.128 94 R CA 3.522 59.627 56.100 0.008 0.000 0.960 94 R CB -0.349 29.950 30.300 -0.003 0.000 0.855 94 R HN 0.591 8.611 8.270 0.010 0.256 0.432 95 R N -0.987 119.492 120.500 -0.036 0.000 2.057 95 R HA -0.129 4.152 4.340 -0.099 0.000 0.224 95 R C 2.411 178.660 176.300 -0.085 0.000 1.136 95 R CA 2.589 58.617 56.100 -0.120 0.000 0.968 95 R CB -0.654 29.502 30.300 -0.240 0.000 0.863 95 R HN -0.628 7.631 8.270 -0.018 0.000 0.433 96 Y N -0.996 119.298 120.300 -0.010 0.000 2.128 96 Y HA -0.336 4.472 4.550 0.431 0.000 0.284 96 Y C 2.227 178.236 175.900 0.181 0.000 1.154 96 Y CA 4.271 62.435 58.100 0.106 0.000 1.149 96 Y CB -0.325 37.944 38.460 -0.318 0.000 0.976 96 Y HN -0.312 7.977 8.280 0.015 0.000 0.505 97 L N -1.521 119.841 121.223 0.232 0.000 1.973 97 L HA -0.318 4.160 4.340 0.229 0.000 0.208 97 L C 1.895 178.836 176.870 0.119 0.000 1.073 97 L CA 2.368 57.318 54.840 0.183 0.000 0.746 97 L CB -0.037 42.100 42.059 0.131 0.000 0.891 97 L HN -0.451 7.884 8.230 0.176 0.000 0.433 98 K N -2.205 118.231 120.400 0.060 0.000 2.127 98 K HA -0.486 3.844 4.320 0.017 0.000 0.208 98 K C 2.386 178.974 176.600 -0.020 0.000 1.047 98 K CA 3.241 59.535 56.287 0.011 0.000 0.927 98 K CB -0.226 32.263 32.500 -0.017 0.000 0.716 98 K HN -0.550 7.733 8.250 0.056 0.000 0.450 99 R N -2.239 118.239 120.500 -0.037 0.000 2.055 99 R HA -0.148 4.050 4.340 -0.237 0.000 0.228 99 R C 2.167 178.430 176.300 -0.062 0.000 1.143 99 R CA 2.515 58.501 56.100 -0.191 0.000 0.945 99 R CB -0.422 29.584 30.300 -0.490 0.000 0.841 99 R HN -0.146 8.113 8.270 0.010 0.017 0.429 100 T N 0.602 115.298 114.554 0.237 0.000 2.822 100 T HA -0.362 4.228 4.350 0.399 0.000 0.270 100 T C 2.512 177.301 174.700 0.147 0.000 1.064 100 T CA 4.005 66.295 62.100 0.317 0.000 1.131 100 T CB -0.912 68.178 68.868 0.371 0.000 0.858 100 T HN 0.024 8.372 8.240 0.361 0.108 0.483 101 V N 2.079 122.048 119.914 0.091 0.000 2.270 101 V HA -0.476 3.684 4.120 0.067 0.000 0.245 101 V C 1.843 177.954 176.094 0.027 0.000 1.043 101 V CA 4.693 67.027 62.300 0.056 0.000 1.014 101 V CB -0.458 31.389 31.823 0.039 0.000 0.645 101 V HN 0.063 8.266 8.190 0.089 0.040 0.447 102 T N 1.013 115.564 114.554 -0.004 0.000 2.951 102 T HA -0.331 4.011 4.350 -0.012 0.000 0.268 102 T C 2.002 176.689 174.700 -0.021 0.000 1.073 102 T CA 4.477 66.562 62.100 -0.024 0.000 1.134 102 T CB -0.208 68.626 68.868 -0.057 0.000 0.884 102 T HN -0.457 7.773 8.240 -0.017 0.000 0.479 103 E N 1.336 121.525 120.200 -0.018 0.000 2.077 103 E HA -0.251 4.087 4.350 -0.021 0.000 0.193 103 E C 2.405 179.040 176.600 0.059 0.000 0.989 103 E CA 3.163 59.573 56.400 0.017 0.000 0.800 103 E CB -0.234 29.521 29.700 0.092 0.000 0.746 103 E HN 0.277 8.415 8.360 -0.021 0.209 0.452 104 L N -4.216 117.050 121.223 0.072 0.000 2.179 104 L HA -0.029 4.352 4.340 0.069 0.000 0.208 104 L C 1.923 178.817 176.870 0.039 0.000 1.096 104 L CA 3.209 58.088 54.840 0.064 0.000 0.779 104 L CB -0.668 41.434 42.059 0.072 0.000 0.922 104 L HN 0.234 8.308 8.230 0.077 0.202 0.443 105 D N -0.952 119.465 120.400 0.028 0.000 2.348 105 D HA -0.137 4.513 4.640 0.017 0.000 0.216 105 D C 1.073 177.379 176.300 0.010 0.000 0.970 105 D CA 2.536 56.546 54.000 0.016 0.000 0.889 105 D CB -0.117 40.688 40.800 0.008 0.000 0.912 105 D HN -0.003 8.166 8.370 0.029 0.219 0.524 106 S N -0.640 115.067 115.700 0.011 0.000 2.355 106 S HA -0.074 4.397 4.470 0.001 0.000 0.216 106 S C 1.890 176.500 174.600 0.016 0.000 1.037 106 S CA 2.612 60.816 58.200 0.007 0.000 0.955 106 S CB 0.907 64.106 63.200 -0.001 0.000 0.877 106 S HN -0.505 7.691 8.310 0.017 0.124 0.488 107 V N 2.723 122.653 119.914 0.026 0.000 2.332 107 V HA -0.486 3.650 4.120 0.027 0.000 0.248 107 V C 1.920 178.029 176.094 0.025 0.000 1.055 107 V CA 4.590 66.908 62.300 0.030 0.000 1.038 107 V CB -0.260 31.588 31.823 0.041 0.000 0.651 107 V HN -0.054 8.155 8.190 0.032 0.000 0.450 108 T N 0.303 114.872 114.554 0.025 0.000 2.833 108 T HA -0.324 4.039 4.350 0.021 0.000 0.269 108 T C 1.158 175.867 174.700 0.015 0.000 1.054 108 T CA 3.709 65.821 62.100 0.021 0.000 1.135 108 T CB -0.414 68.467 68.868 0.021 0.000 0.869 108 T HN -0.301 7.952 8.240 0.028 0.004 0.466 109 A N -0.187 122.641 122.820 0.013 0.000 1.929 109 A HA -0.190 4.133 4.320 0.005 0.000 0.216 109 A C 1.607 179.196 177.584 0.009 0.000 1.176 109 A CA 2.655 54.696 52.037 0.008 0.000 0.628 109 A CB -0.363 18.639 19.000 0.005 0.000 0.816 109 A HN 0.238 8.255 8.150 0.014 0.142 0.444 110 R N -3.305 117.203 120.500 0.013 0.000 2.173 110 R HA 0.086 4.434 4.340 0.015 0.000 0.208 110 R C 1.885 178.198 176.300 0.022 0.000 1.035 110 R CA 0.485 56.595 56.100 0.017 0.000 1.004 110 R CB -0.001 30.309 30.300 0.017 0.000 0.917 110 R HN -0.269 7.922 8.270 0.015 0.088 0.462 111 L N 0.589 121.825 121.223 0.022 0.000 2.081 111 L HA -0.350 4.007 4.340 0.027 0.000 0.212 111 L C 0.811 177.698 176.870 0.028 0.000 1.080 111 L CA 3.470 58.325 54.840 0.025 0.000 0.754 111 L CB -0.274 41.799 42.059 0.023 0.000 0.893 111 L HN 0.554 8.694 8.230 0.020 0.102 0.433 112 R N -4.800 115.713 120.500 0.021 0.000 2.120 112 R HA -0.340 4.149 4.340 0.019 -0.139 0.234 112 R C 1.965 178.281 176.300 0.028 0.000 1.123 112 R CA 2.873 58.983 56.100 0.016 0.000 0.975 112 R CB -0.834 29.466 30.300 -0.000 0.000 0.866 112 R HN -0.467 7.795 8.270 0.017 0.018 0.446 113 E N -0.831 119.391 120.200 0.036 0.000 2.216 113 E HA -0.084 4.309 4.350 0.072 0.000 0.192 113 E C 1.585 178.245 176.600 0.101 0.000 0.973 113 E CA 1.576 58.017 56.400 0.068 0.000 0.851 113 E CB 0.708 30.435 29.700 0.046 0.000 0.804 113 E HN -0.508 7.726 8.360 0.028 0.144 0.477 114 V N 0.319 120.271 119.914 0.063 0.000 2.287 114 V HA -0.606 3.542 4.120 0.047 0.000 0.248 114 V C 2.105 178.233 176.094 0.056 0.000 1.053 114 V CA 4.392 66.722 62.300 0.051 0.000 1.027 114 V CB -0.076 31.768 31.823 0.035 0.000 0.646 114 V HN 0.267 8.295 8.190 0.048 0.191 0.447 115 E N -1.642 118.596 120.200 0.065 0.000 2.085 115 E HA -0.393 3.981 4.350 0.040 0.000 0.194 115 E C 1.104 177.754 176.600 0.082 0.000 0.994 115 E CA 2.706 59.144 56.400 0.062 0.000 0.801 115 E CB -0.673 29.064 29.700 0.062 0.000 0.743 115 E HN -0.330 8.067 8.360 0.061 0.000 0.453 116 H N 0.342 119.415 119.070 0.004 0.000 2.300 116 H HA -0.124 4.434 4.556 0.003 0.000 0.302 116 H C 1.804 177.134 175.328 0.003 0.000 1.049 116 H CA 1.940 57.990 56.048 0.004 0.000 1.254 116 H CB 0.430 30.194 29.762 0.003 0.000 1.396 116 H HN -0.580 7.724 8.280 0.197 0.095 0.518 117 R N -2.263 118.238 120.500 0.002 0.000 2.073 117 R HA -0.275 3.961 4.340 -0.173 0.000 0.234 117 R C 0.087 176.359 176.300 -0.047 0.000 1.134 117 R CA 1.445 57.509 56.100 -0.061 0.000 0.952 117 R CB 0.502 30.823 30.300 0.036 0.000 0.850 117 R HN 0.038 8.427 8.270 0.197 0.000 0.433 118 A N -2.071 120.746 122.820 -0.006 0.000 5.581 118 A HA -0.281 4.110 4.320 0.007 -0.066 0.286 118 A C -0.816 176.763 177.584 -0.007 0.000 2.048 118 A CA 0.889 52.922 52.037 -0.006 0.000 0.715 118 A CB -1.324 17.665 19.000 -0.018 0.000 1.192 118 A HN -0.180 7.899 8.150 0.022 0.084 0.364 119 G N -2.357 106.436 108.800 -0.011 0.000 2.503 119 G HA2 0.008 3.962 3.960 -0.011 0.000 0.305 119 G HA3 0.008 3.967 3.960 -0.003 0.000 0.305 119 G C -1.432 173.463 174.900 -0.008 0.000 1.575 119 G CA -0.439 44.656 45.100 -0.008 0.000 0.890 119 G HN -0.219 8.063 8.290 -0.013 0.000 0.612 120 E N 0.000 120.195 120.200 -0.009 0.000 2.725 120 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 120 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 120 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 120 E HN 0.000 8.354 8.360 -0.010 0.000 0.440