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 1y76_10_D DATA FIRST_RESID 80 DATA SEQUENCE AVKILEIEDL FSSLKHIQHT LVDSQSQEDI SLLLQLVQNK DFQNAFKIHN DATA SEQUENCE AITVHMNKAS 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 80 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 80 A C 0.000 177.581 177.584 -0.006 0.000 1.274 80 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 80 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 81 V N -1.257 118.656 119.914 -0.002 0.000 5.791 81 V HA -0.336 3.794 4.120 0.016 0.000 0.241 81 V C -2.006 174.087 176.094 -0.002 0.000 0.700 81 V CA 0.463 62.760 62.300 -0.005 0.000 0.848 81 V CB -0.582 31.218 31.823 -0.038 0.000 0.947 81 V HN 0.077 8.269 8.190 0.003 0.000 0.423 82 K N 3.542 123.956 120.400 0.024 0.000 2.144 82 K HA 0.154 4.487 4.320 0.022 0.000 0.270 82 K C -0.915 175.721 176.600 0.060 0.000 1.005 82 K CA -0.382 55.925 56.287 0.034 0.000 0.932 82 K CB 1.201 33.725 32.500 0.039 0.000 1.021 82 K HN -0.275 7.994 8.250 0.032 0.000 0.462 83 I N 1.773 122.383 120.570 0.066 0.000 3.830 83 I HA 0.137 4.374 4.170 0.113 0.000 0.272 83 I C -1.305 174.918 176.117 0.177 0.000 1.333 83 I CA -1.687 59.678 61.300 0.108 0.000 1.006 83 I CB 0.438 38.491 38.000 0.089 0.000 1.472 83 I HN 0.323 8.565 8.210 0.054 0.000 0.604 84 L N -0.668 120.745 121.223 0.316 0.000 3.122 84 L HA 0.093 4.558 4.340 0.208 0.000 0.296 84 L C -1.555 175.499 176.870 0.306 0.000 1.040 84 L CA 1.042 56.084 54.840 0.336 0.000 1.164 84 L CB 1.428 43.744 42.059 0.428 0.000 1.990 84 L HN -0.072 8.393 8.230 0.392 0.000 0.579 85 E N -1.554 118.926 120.200 0.467 0.000 6.621 85 E HA -0.293 4.258 4.350 0.334 0.000 0.289 85 E C 0.760 177.297 176.600 -0.105 0.000 1.257 85 E CA 0.891 57.413 56.400 0.203 0.000 1.311 85 E CB -0.421 29.363 29.700 0.139 0.000 0.936 85 E HN -0.297 8.552 8.360 0.815 0.000 0.298 86 I N 6.442 126.726 120.570 -0.475 0.000 2.423 86 I HA -0.462 3.460 4.170 -0.413 0.000 0.254 86 I C 1.565 177.628 176.117 -0.091 0.000 1.151 86 I CA 3.692 64.745 61.300 -0.412 0.000 1.421 86 I CB 0.112 37.820 38.000 -0.485 0.000 1.079 86 I HN 0.455 8.291 8.210 -0.623 0.000 0.431 87 E N -0.540 119.636 120.200 -0.041 0.000 2.077 87 E HA -0.456 3.946 4.350 0.088 0.000 0.193 87 E C 2.047 178.702 176.600 0.092 0.000 0.989 87 E CA 3.588 60.019 56.400 0.052 0.000 0.800 87 E CB -0.249 29.473 29.700 0.037 0.000 0.746 87 E HN -0.304 8.326 8.360 -0.062 -0.307 0.452 88 D N -0.584 119.850 120.400 0.056 0.000 2.194 88 D HA -0.107 4.562 4.640 0.048 0.000 0.204 88 D C 2.529 178.860 176.300 0.051 0.000 0.964 88 D CA 2.979 57.009 54.000 0.051 0.000 0.846 88 D CB 0.124 40.951 40.800 0.045 0.000 0.962 88 D HN -0.604 7.790 8.370 0.040 0.000 0.490 89 L N -0.289 120.965 121.223 0.051 0.000 2.217 89 L HA -0.134 4.235 4.340 0.048 0.000 0.211 89 L C 1.105 178.038 176.870 0.105 0.000 1.107 89 L CA 3.099 57.973 54.840 0.056 0.000 0.783 89 L CB -0.330 41.745 42.059 0.027 0.000 0.919 89 L HN 0.159 8.231 8.230 0.029 0.176 0.442 90 F N 1.137 121.053 119.950 -0.057 0.000 2.098 90 F HA -0.397 4.099 4.527 -0.051 0.000 0.294 90 F C 1.231 177.020 175.800 -0.019 0.000 1.107 90 F CA 2.736 60.708 58.000 -0.046 0.000 1.234 90 F CB 0.107 39.075 39.000 -0.053 0.000 1.002 90 F HN 0.495 8.689 8.300 0.205 0.228 0.472 91 S N -0.457 115.244 115.700 0.002 0.000 2.399 91 S HA -0.383 3.974 4.470 -0.190 0.000 0.231 91 S C 2.256 176.820 174.600 -0.059 0.000 1.022 91 S CA 3.715 61.868 58.200 -0.079 0.000 0.983 91 S CB -0.355 62.846 63.200 0.002 0.000 0.803 91 S HN -0.304 8.086 8.310 0.134 0.000 0.480 92 S N 2.846 118.529 115.700 -0.028 0.000 2.348 92 S HA -0.269 4.168 4.470 -0.054 0.000 0.221 92 S C 1.558 176.165 174.600 0.012 0.000 1.033 92 S CA 4.013 62.199 58.200 -0.024 0.000 1.010 92 S CB -0.343 62.844 63.200 -0.021 0.000 0.891 92 S HN -0.514 7.680 8.310 -0.001 0.115 0.442 93 L N 0.201 121.408 121.223 -0.027 0.000 2.079 93 L HA -0.456 3.892 4.340 0.013 0.000 0.210 93 L C 2.028 178.860 176.870 -0.064 0.000 1.081 93 L CA 2.972 57.791 54.840 -0.035 0.000 0.752 93 L CB -0.934 41.090 42.059 -0.059 0.000 0.896 93 L HN -0.396 7.815 8.230 -0.032 0.000 0.433 94 K N -2.111 118.200 120.400 -0.149 0.000 2.103 94 K HA -0.365 3.849 4.320 -0.176 0.000 0.207 94 K C 2.154 178.752 176.600 -0.003 0.000 1.048 94 K CA 3.333 59.532 56.287 -0.146 0.000 0.930 94 K CB -0.659 31.705 32.500 -0.227 0.000 0.716 94 K HN -0.177 7.852 8.250 -0.210 0.095 0.444 95 H N 0.085 119.121 119.070 -0.057 0.000 2.307 95 H HA -0.197 4.370 4.556 0.019 0.000 0.303 95 H C 2.062 177.393 175.328 0.005 0.000 1.073 95 H CA 3.195 59.238 56.048 -0.008 0.000 1.338 95 H CB 0.091 29.845 29.762 -0.013 0.000 1.389 95 H HN -0.717 7.516 8.280 0.122 0.119 0.503 96 I N -0.225 120.492 120.570 0.245 0.000 2.264 96 I HA -0.643 3.630 4.170 0.172 0.000 0.248 96 I C 2.063 178.191 176.117 0.018 0.000 1.111 96 I CA 4.159 65.546 61.300 0.146 0.000 1.382 96 I CB -0.385 37.694 38.000 0.132 0.000 1.060 96 I HN 0.533 8.810 8.210 0.292 0.108 0.418 97 Q N -0.819 118.988 119.800 0.011 0.000 2.020 97 Q HA -0.401 3.939 4.340 -0.001 0.000 0.202 97 Q C 2.434 178.458 176.000 0.039 0.000 0.982 97 Q CA 3.724 59.527 55.803 0.001 0.000 0.838 97 Q CB -0.159 28.559 28.738 -0.034 0.000 0.899 97 Q HN 0.533 8.687 8.270 0.016 0.125 0.423 98 H N -3.575 115.431 119.070 -0.107 0.000 2.547 98 H HA 0.046 4.548 4.556 -0.089 0.000 0.266 98 H C 1.613 176.845 175.328 -0.161 0.000 0.988 98 H CA 1.078 57.055 56.048 -0.117 0.000 1.147 98 H CB 0.127 29.822 29.762 -0.112 0.000 1.365 98 H HN -0.477 7.846 8.280 0.072 0.000 0.589 99 T N -0.548 113.920 114.554 -0.144 0.000 3.034 99 T HA -0.099 4.083 4.350 -0.279 0.000 0.248 99 T C 0.671 175.301 174.700 -0.117 0.000 1.040 99 T CA 2.447 64.404 62.100 -0.238 0.000 1.107 99 T CB 0.871 69.479 68.868 -0.434 0.000 0.932 99 T HN -0.141 7.903 8.240 -0.093 0.141 0.474 100 L N -1.260 119.928 121.223 -0.058 0.000 2.130 100 L HA -0.016 4.305 4.340 -0.031 0.000 0.200 100 L C 0.289 177.145 176.870 -0.023 0.000 1.075 100 L CA 2.017 56.840 54.840 -0.029 0.000 0.768 100 L CB 1.116 43.171 42.059 -0.007 0.000 0.933 100 L HN -0.119 7.983 8.230 -0.046 0.100 0.451 101 V N -7.105 112.805 119.914 -0.008 0.000 4.614 101 V HA -0.375 4.007 4.120 0.019 -0.251 0.246 101 V C -0.412 175.680 176.094 -0.003 0.000 0.564 101 V CA 0.995 63.298 62.300 0.005 0.000 0.790 101 V CB -1.748 30.079 31.823 0.007 0.000 0.747 101 V HN -0.569 7.620 8.190 -0.001 0.000 1.119 102 D N -0.392 120.005 120.400 -0.005 0.000 2.395 102 D HA -0.041 4.595 4.640 -0.007 0.000 0.226 102 D C 0.424 176.722 176.300 -0.003 0.000 1.146 102 D CA -0.297 53.700 54.000 -0.005 0.000 0.830 102 D CB 0.328 41.125 40.800 -0.005 0.000 0.958 102 D HN -0.243 8.099 8.370 -0.004 0.025 0.501 103 S N -1.383 114.316 115.700 -0.002 0.000 3.844 103 S HA -0.568 3.900 4.470 -0.002 0.000 0.256 103 S C 1.155 175.753 174.600 -0.003 0.000 1.740 103 S CA 3.749 61.947 58.200 -0.002 0.000 3.913 103 S CB -0.885 62.314 63.200 -0.003 0.000 0.658 103 S HN 0.197 8.411 8.310 -0.000 0.096 0.463 104 Q N 0.600 120.399 119.800 -0.002 0.000 2.181 104 Q HA -0.193 4.406 4.340 -0.003 -0.260 0.205 104 Q C 2.829 178.828 176.000 -0.002 0.000 0.980 104 Q CA 3.136 58.938 55.803 -0.002 0.000 0.862 104 Q CB -0.034 28.703 28.738 -0.001 0.000 0.905 104 Q HN 0.170 8.396 8.270 -0.002 0.043 0.429 105 S N -1.330 114.369 115.700 -0.001 0.000 2.368 105 S HA -0.292 4.179 4.470 0.002 0.000 0.224 105 S C 1.641 176.240 174.600 -0.002 0.000 1.029 105 S CA 3.464 61.665 58.200 0.000 0.000 0.988 105 S CB -0.544 62.657 63.200 0.001 0.000 0.838 105 S HN 0.175 8.351 8.310 -0.001 0.133 0.462 106 Q N -0.233 119.565 119.800 -0.004 0.000 2.170 106 Q HA -0.311 4.023 4.340 -0.010 0.000 0.203 106 Q C 2.523 178.516 176.000 -0.011 0.000 0.976 106 Q CA 3.400 59.198 55.803 -0.008 0.000 0.858 106 Q CB -0.443 28.290 28.738 -0.009 0.000 0.907 106 Q HN 0.447 8.624 8.270 -0.003 0.091 0.433 107 E N 0.247 120.442 120.200 -0.008 0.000 2.072 107 E HA -0.306 4.038 4.350 -0.011 0.000 0.190 107 E C 2.563 179.157 176.600 -0.009 0.000 0.982 107 E CA 3.229 59.624 56.400 -0.009 0.000 0.803 107 E CB -0.308 29.388 29.700 -0.007 0.000 0.755 107 E HN -0.320 7.920 8.360 -0.006 0.116 0.453 108 D N 0.303 120.700 120.400 -0.006 0.000 2.123 108 D HA -0.167 4.469 4.640 -0.006 0.000 0.200 108 D C 2.404 178.701 176.300 -0.006 0.000 0.976 108 D CA 3.168 57.166 54.000 -0.004 0.000 0.831 108 D CB -0.197 40.604 40.800 0.001 0.000 0.974 108 D HN -0.529 7.754 8.370 -0.004 0.084 0.469 109 I N 0.073 120.640 120.570 -0.006 0.000 2.179 109 I HA -0.558 3.611 4.170 -0.002 0.000 0.242 109 I C 1.858 177.965 176.117 -0.017 0.000 1.088 109 I CA 4.389 65.684 61.300 -0.008 0.000 1.357 109 I CB 0.087 38.082 38.000 -0.009 0.000 1.051 109 I HN 0.456 8.550 8.210 -0.004 0.114 0.409 110 S N -0.078 115.611 115.700 -0.019 0.000 2.400 110 S HA -0.320 4.137 4.470 -0.020 0.000 0.232 110 S C 1.749 176.337 174.600 -0.021 0.000 1.025 110 S CA 4.269 62.458 58.200 -0.019 0.000 0.993 110 S CB -0.398 62.791 63.200 -0.018 0.000 0.808 110 S HN 0.118 8.292 8.310 -0.017 0.126 0.478 111 L N 1.705 122.914 121.223 -0.025 0.000 1.989 111 L HA -0.346 3.970 4.340 -0.039 0.000 0.211 111 L C 1.005 177.836 176.870 -0.064 0.000 1.071 111 L CA 3.729 58.547 54.840 -0.038 0.000 0.749 111 L CB -0.095 41.947 42.059 -0.028 0.000 0.890 111 L HN -0.509 7.588 8.230 -0.019 0.121 0.431 112 L N -2.560 118.632 121.223 -0.051 0.000 2.046 112 L HA -0.469 3.801 4.340 -0.118 0.000 0.208 112 L C 2.256 179.080 176.870 -0.075 0.000 1.077 112 L CA 3.065 57.862 54.840 -0.072 0.000 0.747 112 L CB -0.874 41.173 42.059 -0.020 0.000 0.896 112 L HN -0.632 7.580 8.230 -0.030 0.000 0.432 113 L N -1.772 119.449 121.223 -0.003 0.000 1.989 113 L HA -0.568 3.907 4.340 0.226 0.000 0.211 113 L C 2.265 179.171 176.870 0.060 0.000 1.071 113 L CA 3.967 58.870 54.840 0.105 0.000 0.749 113 L CB -0.629 41.473 42.059 0.072 0.000 0.890 113 L HN 0.325 8.487 8.230 -0.010 0.062 0.431 114 Q N -1.558 118.230 119.800 -0.020 0.000 2.084 114 Q HA -0.386 3.942 4.340 -0.020 0.000 0.202 114 Q C 3.028 178.926 176.000 -0.169 0.000 0.978 114 Q CA 3.262 59.030 55.803 -0.059 0.000 0.844 114 Q CB -0.013 28.695 28.738 -0.051 0.000 0.898 114 Q HN 0.285 8.428 8.270 -0.023 0.113 0.426 115 L N -1.905 119.148 121.223 -0.283 0.000 2.083 115 L HA -0.239 4.014 4.340 -0.449 -0.183 0.209 115 L C 1.645 177.895 176.870 -1.032 0.000 1.083 115 L CA 2.796 57.271 54.840 -0.609 0.000 0.752 115 L CB -0.424 41.245 42.059 -0.651 0.000 0.899 115 L HN 0.032 8.067 8.230 -0.215 0.066 0.433 116 V N -3.229 116.306 119.914 -0.630 0.000 2.270 116 V HA -0.387 3.505 4.120 -0.380 0.000 0.245 116 V C 1.537 177.503 176.094 -0.214 0.000 1.043 116 V CA 2.535 64.616 62.300 -0.364 0.000 1.014 116 V CB 0.044 31.808 31.823 -0.099 0.000 0.645 116 V HN 0.020 7.770 8.190 -0.388 0.206 0.447 117 Q N -3.795 115.861 119.800 -0.240 0.000 2.364 117 Q HA -0.310 3.799 4.340 -0.384 0.000 0.209 117 Q C 0.889 176.824 176.000 -0.109 0.000 0.977 117 Q CA 1.290 56.947 55.803 -0.244 0.000 0.885 117 Q CB -0.415 28.227 28.738 -0.160 0.000 0.941 117 Q HN -0.097 8.075 8.270 -0.164 0.000 0.464 118 N N 2.199 120.855 118.700 -0.073 0.000 2.386 118 N HA -0.280 4.455 4.740 -0.008 0.000 0.273 118 N C 1.207 176.760 175.510 0.073 0.000 1.331 118 N CA 0.947 54.002 53.050 0.008 0.000 0.891 118 N CB 0.485 38.988 38.487 0.026 0.000 1.139 118 N HN -0.614 7.527 8.380 -0.145 0.152 0.487 119 K N 6.833 127.253 120.400 0.033 0.000 2.059 119 K HA -0.444 3.885 4.320 0.016 0.000 0.212 119 K C 0.945 177.582 176.600 0.062 0.000 1.050 119 K CA 3.546 59.852 56.287 0.032 0.000 0.927 119 K CB -0.899 31.609 32.500 0.013 0.000 0.714 119 K HN 0.472 8.730 8.250 0.013 0.000 0.447 120 D N -3.568 116.878 120.400 0.077 0.000 2.084 120 D HA -0.190 4.599 4.640 0.049 -0.120 0.196 120 D C 1.719 178.088 176.300 0.116 0.000 0.985 120 D CA 2.551 56.598 54.000 0.079 0.000 0.826 120 D CB -1.121 39.723 40.800 0.072 0.000 0.978 120 D HN 0.059 8.471 8.370 0.069 0.000 0.456 121 F N 1.261 121.218 119.950 0.012 0.000 2.126 121 F HA -0.342 4.211 4.527 0.043 0.000 0.299 121 F C 1.019 176.850 175.800 0.052 0.000 1.096 121 F CA 2.582 60.601 58.000 0.032 0.000 1.255 121 F CB -0.120 38.894 39.000 0.022 0.000 0.997 121 F HN -0.722 7.745 8.300 0.279 0.000 0.479 122 Q N -1.058 118.931 119.800 0.315 0.000 2.096 122 Q HA -0.546 3.919 4.340 0.208 0.000 0.204 122 Q C 2.558 178.588 176.000 0.050 0.000 0.982 122 Q CA 3.876 59.776 55.803 0.161 0.000 0.850 122 Q CB -0.049 28.737 28.738 0.081 0.000 0.901 122 Q HN 0.836 9.197 8.270 0.347 0.117 0.422 123 N N -0.017 118.702 118.700 0.032 0.000 2.120 123 N HA -0.352 4.403 4.740 0.024 0.000 0.188 123 N C 1.999 177.505 175.510 -0.007 0.000 1.024 123 N CA 3.062 56.121 53.050 0.015 0.000 0.852 123 N CB -0.271 38.222 38.487 0.010 0.000 1.003 123 N HN -0.466 7.853 8.380 0.050 0.090 0.424 124 A N 0.611 123.396 122.820 -0.059 0.000 1.883 124 A HA -0.294 3.987 4.320 -0.066 0.000 0.217 124 A C 1.630 179.154 177.584 -0.100 0.000 1.186 124 A CA 2.955 54.928 52.037 -0.106 0.000 0.624 124 A CB -0.684 18.206 19.000 -0.183 0.000 0.822 124 A HN -0.357 7.681 8.150 -0.063 0.075 0.444 125 F N -0.888 118.869 119.950 -0.321 0.000 2.161 125 F HA -0.405 3.997 4.527 -0.209 0.000 0.300 125 F C 1.558 177.324 175.800 -0.057 0.000 1.089 125 F CA 3.130 60.994 58.000 -0.227 0.000 1.282 125 F CB 0.258 39.085 39.000 -0.288 0.000 1.010 125 F HN -0.141 8.048 8.300 -0.185 0.000 0.485 126 K N -1.150 119.390 120.400 0.234 0.000 2.097 126 K HA -0.331 4.141 4.320 0.254 0.000 0.206 126 K C 2.714 179.341 176.600 0.045 0.000 1.049 126 K CA 2.459 58.842 56.287 0.160 0.000 0.933 126 K CB -0.819 31.737 32.500 0.093 0.000 0.717 126 K HN -0.438 7.813 8.250 0.173 0.102 0.442 127 I N -0.144 120.430 120.570 0.008 0.000 2.179 127 I HA -0.536 3.618 4.170 -0.027 0.000 0.242 127 I C 1.640 177.731 176.117 -0.043 0.000 1.088 127 I CA 4.455 65.742 61.300 -0.022 0.000 1.357 127 I CB -0.361 37.625 38.000 -0.023 0.000 1.051 127 I HN -0.298 7.808 8.210 0.012 0.112 0.409 128 H N 0.386 119.356 119.070 -0.167 0.000 2.293 128 H HA -0.411 4.054 4.556 -0.151 0.000 0.300 128 H C 2.078 177.282 175.328 -0.208 0.000 1.082 128 H CA 4.277 60.197 56.048 -0.213 0.000 1.308 128 H CB 0.372 29.938 29.762 -0.326 0.000 1.375 128 H HN -0.404 7.874 8.280 -0.004 0.000 0.495 129 N N -0.226 118.312 118.700 -0.270 0.000 2.025 129 N HA -0.385 4.159 4.740 -0.325 0.000 0.194 129 N C 2.037 177.460 175.510 -0.146 0.000 1.044 129 N CA 3.268 56.188 53.050 -0.215 0.000 0.851 129 N CB -0.366 38.138 38.487 0.027 0.000 1.036 129 N HN 0.097 8.365 8.380 -0.187 0.000 0.422 130 A N -0.052 122.726 122.820 -0.070 0.000 1.865 130 A HA -0.271 4.038 4.320 -0.018 0.000 0.217 130 A C 2.332 179.881 177.584 -0.058 0.000 1.191 130 A CA 3.118 55.127 52.037 -0.046 0.000 0.623 130 A CB -0.627 18.349 19.000 -0.039 0.000 0.826 130 A HN -0.147 7.980 8.150 -0.039 0.000 0.444 131 I N -2.076 118.439 120.570 -0.092 0.000 2.208 131 I HA -0.572 3.584 4.170 -0.022 0.000 0.245 131 I C 2.492 178.556 176.117 -0.088 0.000 1.097 131 I CA 4.346 65.605 61.300 -0.070 0.000 1.363 131 I CB -0.159 37.794 38.000 -0.079 0.000 1.051 131 I HN -0.062 8.087 8.210 -0.103 0.000 0.413 132 T N 1.798 116.214 114.554 -0.229 0.000 2.708 132 T HA -0.384 3.849 4.350 -0.195 0.000 0.266 132 T C 2.011 176.635 174.700 -0.127 0.000 1.037 132 T CA 4.994 66.942 62.100 -0.254 0.000 1.146 132 T CB -0.043 68.509 68.868 -0.527 0.000 0.865 132 T HN 0.129 8.062 8.240 -0.323 0.114 0.435 133 V N 1.703 121.560 119.914 -0.096 0.000 2.287 133 V HA -0.673 3.422 4.120 -0.041 0.000 0.248 133 V C 1.366 177.470 176.094 0.017 0.000 1.053 133 V CA 5.326 67.608 62.300 -0.029 0.000 1.027 133 V CB -0.062 31.760 31.823 -0.002 0.000 0.646 133 V HN 0.241 8.245 8.190 -0.132 0.108 0.447 134 H N -0.175 118.855 119.070 -0.066 0.000 2.421 134 H HA -0.314 4.219 4.556 -0.038 0.000 0.298 134 H C 2.228 177.527 175.328 -0.049 0.000 1.087 134 H CA 3.606 59.624 56.048 -0.049 0.000 1.330 134 H CB 0.450 30.184 29.762 -0.046 0.000 1.388 134 H HN 0.132 8.374 8.280 0.117 0.109 0.526 135 M N -0.926 118.671 119.600 -0.005 0.000 2.080 135 M HA -0.395 4.060 4.480 -0.042 0.000 0.260 135 M C 1.702 177.957 176.300 -0.075 0.000 1.068 135 M CA 3.639 58.910 55.300 -0.048 0.000 1.109 135 M CB 0.021 32.593 32.600 -0.048 0.000 1.342 135 M HN 0.224 8.296 8.290 0.015 0.227 0.405 136 N N -1.895 116.763 118.700 -0.069 0.000 2.142 136 N HA -0.206 4.501 4.740 -0.055 0.000 0.186 136 N C 1.262 176.722 175.510 -0.083 0.000 1.023 136 N CA 2.198 55.211 53.050 -0.063 0.000 0.852 136 N CB -0.066 38.392 38.487 -0.047 0.000 0.998 136 N HN -0.417 7.927 8.380 -0.060 0.000 0.424 137 K N -0.533 119.798 120.400 -0.116 0.000 1.991 137 K HA -0.241 4.020 4.320 -0.097 0.000 0.212 137 K C 0.274 176.772 176.600 -0.170 0.000 1.049 137 K CA 2.122 58.321 56.287 -0.147 0.000 0.932 137 K CB 0.539 32.917 32.500 -0.204 0.000 0.717 137 K HN -0.544 7.570 8.250 -0.110 0.070 0.441 138 A N -0.918 121.755 122.820 -0.246 0.000 2.491 138 A HA -0.070 4.147 4.320 -0.171 0.000 0.261 138 A C -1.165 176.356 177.584 -0.106 0.000 1.101 138 A CA 0.619 52.543 52.037 -0.188 0.000 0.772 138 A CB -0.165 18.706 19.000 -0.215 0.000 1.043 138 A HN -0.289 7.662 8.150 -0.332 0.000 0.501 139 S N 0.000 115.654 115.700 -0.077 0.000 2.498 139 S HA 0.000 4.444 4.470 -0.044 0.000 0.327 139 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 139 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 139 S HN 0.000 8.263 8.310 -0.078 0.000 0.517