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 2jpc_1_A DATA FIRST_RESID 15 DATA SEQUENCE LRERQVLKLI DEGYTNHGIS EKLHISIKTV ETHRMNMMRK LQVHKVTELL DATA SEQUENCE NCARRMRLIE Y 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 15 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 15 L C 0.000 176.872 176.870 0.003 0.000 1.165 15 L CA 0.000 54.842 54.840 0.003 0.000 0.813 15 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 16 R N 0.921 121.428 120.500 0.012 0.000 2.093 16 R HA -0.087 4.392 4.340 -0.024 -0.154 0.224 16 R C 1.625 177.964 176.300 0.065 0.000 1.101 16 R CA 2.596 58.702 56.100 0.009 0.000 0.979 16 R CB 0.179 30.486 30.300 0.012 0.000 0.877 16 R HN 0.073 8.352 8.270 0.016 0.000 0.441 17 E N -1.797 118.468 120.200 0.108 0.000 2.482 17 E HA -0.111 4.460 4.350 0.369 0.000 0.196 17 E C 2.242 178.900 176.600 0.096 0.000 1.047 17 E CA 2.593 59.093 56.400 0.166 0.000 0.869 17 E CB -0.481 29.271 29.700 0.088 0.000 0.836 17 E HN 0.431 8.835 8.360 0.073 0.000 0.520 18 R N -1.642 118.890 120.500 0.053 0.000 2.128 18 R HA -0.117 4.244 4.340 0.035 0.000 0.211 18 R C 1.991 178.303 176.300 0.021 0.000 1.067 18 R CA 2.718 58.836 56.100 0.031 0.000 1.010 18 R CB 0.102 30.411 30.300 0.015 0.000 0.922 18 R HN 0.079 8.186 8.270 0.041 0.188 0.457 19 Q N 0.258 120.060 119.800 0.003 0.000 2.046 19 Q HA -0.223 4.102 4.340 -0.025 0.000 0.200 19 Q C 2.103 178.081 176.000 -0.036 0.000 0.975 19 Q CA 3.134 58.919 55.803 -0.030 0.000 0.836 19 Q CB -0.339 28.362 28.738 -0.062 0.000 0.896 19 Q HN -0.526 7.746 8.270 0.002 0.000 0.428 20 V N 1.028 120.933 119.914 -0.015 0.000 2.244 20 V HA -0.333 3.731 4.120 -0.093 0.000 0.244 20 V C 1.898 178.046 176.094 0.090 0.000 1.042 20 V CA 3.046 65.354 62.300 0.013 0.000 1.006 20 V CB -0.931 30.939 31.823 0.079 0.000 0.641 20 V HN -0.506 7.687 8.190 0.004 0.000 0.446 21 L N -1.762 119.536 121.223 0.124 0.000 2.351 21 L HA -0.319 4.082 4.340 0.101 0.000 0.220 21 L C 1.684 178.594 176.870 0.068 0.000 1.127 21 L CA 2.798 57.692 54.840 0.090 0.000 0.786 21 L CB -0.774 41.324 42.059 0.063 0.000 0.914 21 L HN -0.463 7.855 8.230 0.147 0.000 0.443 22 K N -1.249 119.180 120.400 0.049 0.000 2.021 22 K HA -0.261 4.085 4.320 0.044 0.000 0.205 22 K C 2.222 178.863 176.600 0.068 0.000 1.047 22 K CA 3.557 59.869 56.287 0.042 0.000 0.943 22 K CB 0.064 32.575 32.500 0.018 0.000 0.725 22 K HN -0.566 7.600 8.250 0.038 0.107 0.439 23 L N -2.861 118.390 121.223 0.047 0.000 2.109 23 L HA -0.050 4.404 4.340 0.190 0.000 0.207 23 L C 1.979 179.018 176.870 0.281 0.000 1.086 23 L CA 3.087 57.996 54.840 0.116 0.000 0.760 23 L CB -0.357 41.566 42.059 -0.228 0.000 0.910 23 L HN -0.354 7.810 8.230 -0.007 0.062 0.437 24 I N 0.052 120.730 120.570 0.179 0.000 2.208 24 I HA -0.541 3.804 4.170 0.292 0.000 0.245 24 I C 1.660 177.880 176.117 0.171 0.000 1.097 24 I CA 4.124 65.547 61.300 0.206 0.000 1.363 24 I CB 0.126 38.219 38.000 0.155 0.000 1.051 24 I HN 0.904 9.046 8.210 0.105 0.131 0.413 25 D N 0.623 121.101 120.400 0.131 0.000 2.123 25 D HA -0.302 4.540 4.640 0.090 -0.148 0.196 25 D C 0.652 177.025 176.300 0.123 0.000 0.992 25 D CA 2.673 56.735 54.000 0.103 0.000 0.833 25 D CB -0.058 40.786 40.800 0.074 0.000 0.954 25 D HN -0.514 7.820 8.370 0.115 0.105 0.455 26 E N -2.723 117.572 120.200 0.160 0.000 2.403 26 E HA 0.017 4.456 4.350 0.149 0.000 0.187 26 E C -0.924 175.815 176.600 0.232 0.000 1.073 26 E CA -0.431 56.080 56.400 0.186 0.000 0.888 26 E CB 0.090 29.892 29.700 0.171 0.000 1.035 26 E HN -0.792 7.578 8.360 0.175 0.095 0.471 27 G N -1.029 107.884 108.800 0.189 0.000 3.172 27 G HA2 -0.324 3.707 3.960 0.094 0.000 0.686 27 G HA3 -0.324 3.655 3.960 0.032 0.000 0.686 27 G C -1.985 172.972 174.900 0.094 0.000 1.009 27 G CA 0.109 45.269 45.100 0.100 0.000 0.787 27 G HN -0.036 8.133 8.290 0.182 0.231 0.559 28 Y N 2.012 122.348 120.300 0.060 0.000 2.084 28 Y HA -0.051 4.531 4.550 0.054 0.000 0.305 28 Y C -0.947 174.991 175.900 0.064 0.000 1.122 28 Y CA -0.731 57.404 58.100 0.060 0.000 1.782 28 Y CB 1.254 39.752 38.460 0.063 0.000 1.216 28 Y HN 0.147 8.513 8.280 0.144 0.000 0.412 29 T N 2.310 116.977 114.554 0.188 0.000 2.334 29 T HA -0.390 4.037 4.350 0.128 0.000 0.224 29 T C -0.162 174.640 174.700 0.171 0.000 1.464 29 T CA 3.573 65.763 62.100 0.149 0.000 1.331 29 T CB 0.330 69.263 68.868 0.109 0.000 0.874 29 T HN -0.068 8.240 8.240 0.114 0.000 0.385 30 N N -6.384 112.416 118.700 0.166 0.000 2.357 30 N HA 0.028 4.843 4.740 0.126 0.000 0.260 30 N C 0.481 176.072 175.510 0.135 0.000 1.035 30 N CA 1.824 54.950 53.050 0.127 0.000 0.839 30 N CB 0.418 38.949 38.487 0.072 0.000 1.723 30 N HN -0.198 8.288 8.380 0.175 0.000 0.617 31 H N 1.803 120.926 119.070 0.088 0.000 2.357 31 H HA -0.176 4.418 4.556 0.062 0.000 0.296 31 H C 2.505 177.902 175.328 0.115 0.000 1.108 31 H CA 4.844 60.938 56.048 0.077 0.000 1.273 31 H CB -0.207 29.586 29.762 0.051 0.000 1.367 31 H HN 0.409 8.834 8.280 0.241 0.000 0.498 32 G N -1.024 107.970 108.800 0.323 0.000 2.394 32 G HA2 -0.205 3.949 3.960 0.323 0.000 0.215 32 G HA3 -0.205 4.028 3.960 0.455 0.000 0.215 32 G C 1.350 176.491 174.900 0.403 0.000 1.165 32 G CA 1.281 46.627 45.100 0.410 0.000 0.784 32 G HN 0.205 8.674 8.290 0.302 0.002 0.535 33 I N 2.837 123.565 120.570 0.262 0.000 2.286 33 I HA -0.425 3.573 4.170 -0.287 0.000 0.248 33 I C 1.990 178.099 176.117 -0.013 0.000 1.115 33 I CA 2.851 64.133 61.300 -0.030 0.000 1.392 33 I CB -0.352 37.629 38.000 -0.032 0.000 1.065 33 I HN -0.326 7.978 8.210 0.305 0.089 0.418 34 S N 0.393 116.121 115.700 0.046 0.000 2.423 34 S HA -0.301 4.345 4.470 0.015 -0.167 0.231 34 S C 1.750 176.400 174.600 0.082 0.000 1.014 34 S CA 3.775 61.996 58.200 0.035 0.000 0.965 34 S CB 0.025 63.217 63.200 -0.013 0.000 0.785 34 S HN 0.627 8.872 8.310 0.080 0.113 0.495 35 E N 0.131 120.405 120.200 0.124 0.000 2.299 35 E HA -0.133 4.292 4.350 0.124 0.000 0.193 35 E C 1.402 178.076 176.600 0.123 0.000 0.998 35 E CA 1.529 58.013 56.400 0.140 0.000 0.851 35 E CB 0.056 29.859 29.700 0.172 0.000 0.795 35 E HN -0.615 7.697 8.360 0.158 0.143 0.492 36 K N -0.864 119.579 120.400 0.073 0.000 2.108 36 K HA -0.106 4.238 4.320 0.040 0.000 0.204 36 K C 1.713 178.274 176.600 -0.064 0.000 1.036 36 K CA 1.963 58.242 56.287 -0.013 0.000 0.965 36 K CB 0.597 32.992 32.500 -0.174 0.000 0.804 36 K HN -0.086 8.054 8.250 0.059 0.145 0.454 37 L N -2.552 118.611 121.223 -0.100 0.000 2.034 37 L HA -0.113 4.101 4.340 -0.210 0.000 0.203 37 L C 0.042 176.878 176.870 -0.057 0.000 1.074 37 L CA 1.588 56.342 54.840 -0.143 0.000 0.748 37 L CB 0.913 42.875 42.059 -0.161 0.000 0.905 37 L HN 0.435 8.471 8.230 -0.108 0.129 0.439 38 H N -7.429 111.608 119.070 -0.055 0.000 2.834 38 H HA -0.038 4.503 4.556 -0.020 0.003 0.252 38 H C -1.520 173.787 175.328 -0.034 0.000 1.260 38 H CA -1.397 54.630 56.048 -0.035 0.000 1.663 38 H CB 1.857 31.597 29.762 -0.036 0.000 1.835 38 H HN -0.720 7.523 8.280 0.079 0.085 0.481 39 I N -1.380 119.208 120.570 0.030 0.000 3.051 39 I HA -0.135 4.027 4.170 -0.013 0.000 0.290 39 I C -0.683 175.425 176.117 -0.014 0.000 1.166 39 I CA 1.971 63.261 61.300 -0.017 0.000 1.479 39 I CB -0.828 37.143 38.000 -0.050 0.000 1.505 39 I HN 0.225 8.405 8.210 -0.049 0.000 0.654 40 S N 5.808 121.500 115.700 -0.012 0.000 2.530 40 S HA 0.139 4.598 4.470 -0.019 0.000 0.203 40 S C 0.701 175.289 174.600 -0.021 0.000 0.787 40 S CA -0.769 57.423 58.200 -0.013 0.000 1.015 40 S CB 0.350 63.553 63.200 0.005 0.000 1.687 40 S HN -0.025 8.275 8.310 -0.016 0.000 0.484 41 I N 3.275 123.822 120.570 -0.039 0.000 2.399 41 I HA -0.493 3.665 4.170 -0.021 0.000 0.254 41 I C 1.084 177.199 176.117 -0.003 0.000 1.146 41 I CA 3.141 64.421 61.300 -0.033 0.000 1.412 41 I CB -0.338 37.614 38.000 -0.080 0.000 1.076 41 I HN 0.336 8.510 8.210 -0.060 0.000 0.432 42 K N -1.400 118.996 120.400 -0.006 0.000 2.007 42 K HA -0.238 4.090 4.320 0.012 0.000 0.206 42 K C 1.960 178.574 176.600 0.023 0.000 1.047 42 K CA 3.349 59.641 56.287 0.008 0.000 0.937 42 K CB -0.448 32.053 32.500 0.001 0.000 0.718 42 K HN -0.050 8.157 8.250 -0.017 0.033 0.438 43 T N 1.651 116.214 114.554 0.015 0.000 2.737 43 T HA -0.335 4.030 4.350 0.026 0.000 0.269 43 T C 2.156 176.885 174.700 0.049 0.000 1.040 43 T CA 3.828 65.940 62.100 0.020 0.000 1.142 43 T CB -0.137 68.732 68.868 0.001 0.000 0.861 43 T HN -0.360 7.820 8.240 0.004 0.062 0.456 44 V N 0.509 120.451 119.914 0.047 0.000 2.358 44 V HA -0.333 3.832 4.120 0.075 0.000 0.246 44 V C 1.712 177.988 176.094 0.302 0.000 1.047 44 V CA 4.368 66.764 62.300 0.159 0.000 1.035 44 V CB -0.625 31.238 31.823 0.068 0.000 0.658 44 V HN -0.132 8.062 8.190 0.018 0.007 0.452 45 E N -0.973 119.308 120.200 0.135 0.000 2.147 45 E HA -0.475 3.924 4.350 0.082 0.000 0.199 45 E C 2.327 178.967 176.600 0.067 0.000 1.005 45 E CA 3.988 60.439 56.400 0.085 0.000 0.810 45 E CB -0.364 29.364 29.700 0.047 0.000 0.736 45 E HN -0.374 7.942 8.360 0.087 0.096 0.460 46 T N -2.026 112.577 114.554 0.080 0.000 2.857 46 T HA -0.273 4.097 4.350 0.032 0.000 0.266 46 T C 1.045 175.788 174.700 0.071 0.000 1.048 46 T CA 4.523 66.658 62.100 0.059 0.000 1.139 46 T CB -0.026 68.873 68.868 0.052 0.000 0.874 46 T HN -0.625 7.561 8.240 0.087 0.105 0.455 47 H N 2.778 121.848 119.070 0.000 0.000 2.363 47 H HA -0.013 4.541 4.556 -0.002 0.000 0.301 47 H C 1.957 177.287 175.328 0.003 0.000 1.074 47 H CA 3.316 59.363 56.048 -0.001 0.000 1.354 47 H CB -0.309 29.449 29.762 -0.006 0.000 1.397 47 H HN -0.645 7.684 8.280 0.273 0.114 0.516 48 R N -0.856 119.307 120.500 -0.562 0.000 2.119 48 R HA -0.410 3.400 4.340 -0.883 0.000 0.246 48 R C 2.664 178.818 176.300 -0.243 0.000 1.146 48 R CA 3.963 59.760 56.100 -0.505 0.000 0.962 48 R CB -0.382 29.827 30.300 -0.152 0.000 0.863 48 R HN 0.885 9.003 8.270 -0.041 0.128 0.442 49 M N -1.242 118.283 119.600 -0.126 0.000 2.086 49 M HA -0.389 4.055 4.480 -0.059 0.000 0.261 49 M C 1.749 178.003 176.300 -0.076 0.000 1.067 49 M CA 4.346 59.603 55.300 -0.071 0.000 1.116 49 M CB -0.031 32.549 32.600 -0.032 0.000 1.348 49 M HN -0.573 7.667 8.290 -0.086 -0.001 0.407 50 N N -0.048 118.605 118.700 -0.077 0.000 2.142 50 N HA -0.324 4.393 4.740 -0.039 0.000 0.186 50 N C 2.286 177.751 175.510 -0.074 0.000 1.023 50 N CA 3.286 56.303 53.050 -0.054 0.000 0.852 50 N CB 0.265 38.739 38.487 -0.022 0.000 0.998 50 N HN -0.675 7.589 8.380 -0.074 0.072 0.424 51 M N 0.500 120.015 119.600 -0.141 0.000 2.106 51 M HA -0.464 3.971 4.480 -0.074 0.000 0.259 51 M C 1.759 178.010 176.300 -0.082 0.000 1.068 51 M CA 4.079 59.300 55.300 -0.131 0.000 1.100 51 M CB 0.166 32.607 32.600 -0.265 0.000 1.351 51 M HN 0.655 8.684 8.290 -0.228 0.125 0.404 52 M N -2.118 117.431 119.600 -0.085 0.000 2.200 52 M HA -0.373 4.084 4.480 -0.038 0.000 0.265 52 M C 1.941 178.214 176.300 -0.045 0.000 1.066 52 M CA 3.963 59.232 55.300 -0.051 0.000 1.127 52 M CB -0.006 32.568 32.600 -0.043 0.000 1.379 52 M HN -0.334 7.804 8.290 -0.110 0.086 0.420 53 R N -3.356 117.116 120.500 -0.048 0.000 2.339 53 R HA -0.209 4.104 4.340 -0.044 0.000 0.199 53 R C 0.593 176.875 176.300 -0.030 0.000 1.018 53 R CA 1.969 58.045 56.100 -0.040 0.000 1.036 53 R CB -0.401 29.876 30.300 -0.037 0.000 0.899 53 R HN -0.339 7.810 8.270 -0.055 0.088 0.473 54 K N -0.562 119.821 120.400 -0.029 0.000 2.063 54 K HA -0.074 4.237 4.320 -0.016 0.000 0.204 54 K C 1.298 177.889 176.600 -0.015 0.000 1.039 54 K CA 2.356 58.632 56.287 -0.019 0.000 0.957 54 K CB 0.619 33.109 32.500 -0.016 0.000 0.764 54 K HN -0.560 7.458 8.250 -0.036 0.210 0.447 55 L N -5.514 115.700 121.223 -0.015 0.000 2.477 55 L HA 0.193 4.529 4.340 -0.006 0.000 0.220 55 L C -0.086 176.777 176.870 -0.011 0.000 1.106 55 L CA 0.630 55.465 54.840 -0.009 0.000 0.851 55 L CB 0.730 42.787 42.059 -0.003 0.000 0.994 55 L HN -0.693 7.525 8.230 -0.019 0.000 0.462 56 Q N -4.237 115.551 119.800 -0.019 0.000 2.373 56 Q HA -0.394 4.026 4.340 -0.039 -0.103 0.333 56 Q C -1.599 174.390 176.000 -0.018 0.000 1.359 56 Q CA 0.927 56.714 55.803 -0.027 0.000 0.830 56 Q CB -2.449 26.274 28.738 -0.025 0.000 1.044 56 Q HN 0.248 8.367 8.270 -0.024 0.137 0.328 57 V N 2.017 121.921 119.914 -0.016 0.000 5.486 57 V HA 0.146 4.282 4.120 0.027 0.000 0.127 57 V C -0.164 175.953 176.094 0.038 0.000 0.885 57 V CA -0.326 61.987 62.300 0.022 0.000 1.394 57 V CB 1.729 33.574 31.823 0.036 0.000 2.448 57 V HN -0.402 7.771 8.190 -0.028 0.000 0.355 58 H N -2.788 116.275 119.070 -0.012 0.000 3.710 58 H HA 0.090 4.639 4.556 -0.011 0.000 0.118 58 H C -1.702 173.617 175.328 -0.015 0.000 1.228 58 H CA 0.357 56.398 56.048 -0.011 0.000 1.100 58 H CB 1.711 31.470 29.762 -0.005 0.000 0.934 58 H HN -0.280 8.063 8.280 0.106 0.000 0.207 59 K N -2.090 118.417 120.400 0.178 0.000 2.352 59 K HA 0.270 4.633 4.320 0.072 0.000 0.240 59 K C -0.067 176.558 176.600 0.042 0.000 1.017 59 K CA -1.769 54.568 56.287 0.082 0.000 0.851 59 K CB 2.419 34.952 32.500 0.054 0.000 1.261 59 K HN -0.539 7.814 8.250 0.171 0.000 0.451 60 V N 1.280 121.208 119.914 0.024 0.000 2.380 60 V HA -0.378 3.743 4.120 0.002 0.000 0.251 60 V C 1.326 177.442 176.094 0.037 0.000 1.063 60 V CA 3.751 66.064 62.300 0.022 0.000 1.055 60 V CB 0.134 31.977 31.823 0.034 0.000 0.657 60 V HN 0.610 8.814 8.190 0.022 0.000 0.455 61 T N -0.395 114.180 114.554 0.034 0.000 2.643 61 T HA -0.446 3.927 4.350 0.039 0.000 0.264 61 T C 1.561 176.278 174.700 0.029 0.000 1.045 61 T CA 5.493 67.611 62.100 0.031 0.000 1.155 61 T CB -0.309 68.569 68.868 0.017 0.000 0.863 61 T HN 0.238 8.490 8.240 0.030 0.006 0.420 62 E N 0.930 121.146 120.200 0.027 0.000 2.051 62 E HA -0.216 4.148 4.350 0.022 0.000 0.192 62 E C 2.379 179.003 176.600 0.039 0.000 0.991 62 E CA 2.488 58.908 56.400 0.033 0.000 0.799 62 E CB -0.597 29.132 29.700 0.048 0.000 0.748 62 E HN -0.192 8.183 8.360 0.025 0.000 0.449 63 L N -0.639 120.608 121.223 0.040 0.000 2.131 63 L HA -0.258 4.100 4.340 0.030 0.000 0.210 63 L C 1.486 178.375 176.870 0.033 0.000 1.092 63 L CA 3.125 57.983 54.840 0.030 0.000 0.759 63 L CB -0.169 41.899 42.059 0.014 0.000 0.903 63 L HN 0.634 8.768 8.230 0.043 0.122 0.435 64 L N -0.556 120.691 121.223 0.040 0.000 2.043 64 L HA -0.390 3.984 4.340 0.058 0.000 0.212 64 L C 1.627 178.525 176.870 0.047 0.000 1.075 64 L CA 3.282 58.153 54.840 0.052 0.000 0.752 64 L CB -0.859 41.236 42.059 0.062 0.000 0.891 64 L HN 0.450 8.481 8.230 0.039 0.222 0.432 65 N N -1.756 116.968 118.700 0.039 0.000 2.244 65 N HA -0.266 4.497 4.740 0.038 0.000 0.183 65 N C 1.803 177.331 175.510 0.031 0.000 1.016 65 N CA 2.659 55.730 53.050 0.034 0.000 0.866 65 N CB -1.032 37.472 38.487 0.028 0.000 0.980 65 N HN -0.572 7.739 8.380 0.036 0.091 0.430 66 C N 0.616 119.933 119.300 0.029 0.000 2.413 66 C HA -0.407 4.067 4.460 0.022 0.000 0.277 66 C C 1.473 176.478 174.990 0.024 0.000 1.228 66 C CA 4.903 63.936 59.018 0.025 0.000 1.731 66 C CB -1.036 26.717 27.740 0.022 0.000 2.042 66 C HN -0.458 7.652 8.230 0.031 0.138 0.468 67 A N -2.148 120.690 122.820 0.029 0.000 1.933 67 A HA -0.239 4.095 4.320 0.024 0.000 0.218 67 A C 1.477 179.079 177.584 0.030 0.000 1.175 67 A CA 2.565 54.620 52.037 0.030 0.000 0.628 67 A CB -0.622 18.401 19.000 0.039 0.000 0.814 67 A HN -0.253 7.916 8.150 0.032 0.000 0.444 68 R N -0.326 120.195 120.500 0.035 0.000 2.070 68 R HA -0.285 4.283 4.340 0.035 -0.207 0.232 68 R C 1.283 177.598 176.300 0.024 0.000 1.138 68 R CA 1.249 57.370 56.100 0.034 0.000 0.936 68 R CB 0.849 31.173 30.300 0.041 0.000 0.839 68 R HN -0.524 7.673 8.270 0.038 0.096 0.429 69 R N -4.703 115.810 120.500 0.022 0.000 3.418 69 R HA -0.338 4.012 4.340 0.017 0.000 0.274 69 R C -1.140 175.169 176.300 0.016 0.000 1.108 69 R CA 1.427 57.537 56.100 0.017 0.000 0.741 69 R CB -1.634 28.674 30.300 0.014 0.000 1.223 69 R HN 0.527 8.685 8.270 0.025 0.127 0.434 70 M N -2.637 116.974 119.600 0.019 0.000 1.778 70 M HA 0.003 4.491 4.480 0.014 0.000 0.187 70 M C -1.294 175.017 176.300 0.019 0.000 1.383 70 M CA 1.010 56.321 55.300 0.018 0.000 0.883 70 M CB 1.597 34.209 32.600 0.020 0.000 1.599 70 M HN -0.095 8.209 8.290 0.022 0.000 0.592 71 R N -2.064 118.450 120.500 0.023 0.000 3.201 71 R HA -0.329 4.192 4.340 0.025 -0.166 0.254 71 R C -0.984 175.329 176.300 0.021 0.000 0.978 71 R CA 0.420 56.533 56.100 0.022 0.000 0.661 71 R CB -2.656 27.654 30.300 0.017 0.000 1.170 71 R HN 0.036 8.322 8.270 0.027 0.000 0.430 72 L N -1.127 120.112 121.223 0.028 0.000 2.541 72 L HA -0.022 4.331 4.340 0.022 0.000 0.187 72 L C 0.006 176.894 176.870 0.031 0.000 1.098 72 L CA -0.049 54.808 54.840 0.028 0.000 0.846 72 L CB 1.624 43.702 42.059 0.032 0.000 1.151 72 L HN -0.104 8.146 8.230 0.034 0.000 0.492 73 I N -2.600 117.996 120.570 0.043 0.000 6.631 73 I HA -0.429 3.773 4.170 0.054 0.000 0.126 73 I C -0.509 175.629 176.117 0.034 0.000 1.826 73 I CA 0.579 61.903 61.300 0.039 0.000 2.046 73 I CB -1.635 36.378 38.000 0.022 0.000 3.516 73 I HN 0.026 8.267 8.210 0.052 0.000 0.172 74 E N 0.629 120.866 120.200 0.062 0.000 2.290 74 E HA -0.141 4.226 4.350 0.028 0.000 0.195 74 E C 0.136 176.783 176.600 0.078 0.000 0.938 74 E CA 0.189 56.623 56.400 0.057 0.000 1.018 74 E CB 0.647 30.384 29.700 0.061 0.000 1.042 74 E HN -0.154 8.260 8.360 0.090 0.000 0.483 75 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 75 Y HA 0.000 4.544 4.550 -0.011 0.000 0.201 75 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 75 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 75 Y HN 0.000 8.425 8.280 0.242 0.000 0.758