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 2ra4_1_B DATA FIRST_RESID 3 DATA SEQUENCE DALNVPSTcc FTFSSKKISL QRLKSYVITT SRcPQKAVIF RTKLGKEIcA DATA SEQUENCE DPKEKWVQNY MKHLG 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 3 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 3 D C 0.000 176.300 176.300 0.001 0.000 2.045 3 D CA 0.000 54.000 54.000 0.001 0.000 0.868 3 D CB 0.000 40.800 40.800 0.001 0.000 0.688 4 A N 1.232 124.053 122.820 0.001 0.000 2.606 4 A HA 0.749 5.068 4.320 -0.002 0.000 0.293 4 A C -1.300 176.285 177.584 0.002 0.000 1.082 4 A CA -0.683 51.355 52.037 0.001 0.000 0.685 4 A CB 1.075 20.075 19.000 0.001 0.000 1.284 4 A HN 0.426 8.576 8.150 -0.000 0.000 0.408 5 L N 1.569 122.793 121.223 0.002 0.000 2.395 5 L HA 0.343 4.682 4.340 -0.002 0.000 0.269 5 L C 0.179 177.050 176.870 0.003 0.000 1.133 5 L CA -0.282 54.559 54.840 0.002 0.000 0.812 5 L CB 0.719 42.779 42.059 0.003 0.000 1.125 5 L HN 0.737 8.967 8.230 -0.000 0.000 0.452 6 N N 0.874 119.576 118.700 0.003 0.000 2.272 6 N HA 0.595 5.334 4.740 -0.002 0.000 0.305 6 N C -1.135 174.378 175.510 0.005 0.000 1.103 6 N CA -0.580 52.472 53.050 0.004 0.000 0.791 6 N CB 3.062 41.551 38.487 0.004 0.000 1.356 6 N HN 0.321 8.701 8.380 -0.000 0.000 0.486 7 V N -0.880 119.037 119.914 0.005 0.000 2.919 7 V HA 0.680 4.799 4.120 -0.002 0.000 0.316 7 V C -2.352 173.747 176.094 0.009 0.000 1.077 7 V CA -1.520 60.784 62.300 0.007 0.000 0.977 7 V CB 0.679 32.506 31.823 0.006 0.000 1.039 7 V HN 0.508 8.698 8.190 -0.000 0.000 0.441 8 P HA 0.471 4.891 4.420 -0.000 0.000 0.273 8 P C -0.428 176.880 177.300 0.013 0.000 1.250 8 P CA -0.158 62.952 63.100 0.015 0.000 0.793 8 P CB 0.465 32.177 31.700 0.020 0.000 1.011 9 S N -0.816 114.893 115.700 0.015 0.000 2.621 9 S HA 0.579 5.048 4.470 -0.002 0.000 0.302 9 S C -0.525 174.082 174.600 0.010 0.000 1.093 9 S CA -0.560 57.644 58.200 0.007 0.000 1.017 9 S CB 1.357 64.559 63.200 0.004 0.000 1.077 9 S HN 0.402 8.712 8.310 -0.000 0.000 0.517 10 T N 1.696 116.248 114.554 -0.004 0.000 2.779 10 T HA 0.575 4.924 4.350 -0.002 0.000 0.280 10 T C -0.659 174.012 174.700 -0.047 0.000 0.987 10 T CA -0.311 61.784 62.100 -0.008 0.000 0.966 10 T CB 0.099 68.965 68.868 -0.004 0.000 0.933 10 T HN 0.640 8.880 8.240 -0.000 0.000 0.442 11 c N 1.987 120.540 118.600 -0.078 0.000 3.080 11 c HA 0.694 5.263 4.570 -0.002 0.000 0.307 11 c C -0.136 173.777 174.090 -0.295 0.000 1.311 11 c CA -0.888 55.305 56.329 -0.228 0.000 1.533 11 c CB 1.365 43.648 42.510 -0.379 0.000 1.970 11 c HN 0.893 9.123 8.230 -0.000 0.000 0.467 12 c N 1.187 119.545 118.600 -0.402 0.000 2.322 12 c HA 0.517 5.086 4.570 -0.002 0.000 0.324 12 c C 0.569 174.282 174.090 -0.629 0.000 1.284 12 c CA -0.280 55.833 56.329 -0.360 0.000 1.606 12 c CB -0.621 41.778 42.510 -0.185 0.000 2.251 12 c HN 0.933 9.163 8.230 -0.000 0.000 0.502 13 F N 1.088 120.914 119.950 -0.207 0.000 2.717 13 F HA 0.156 4.682 4.527 -0.002 0.000 0.297 13 F C 1.571 177.165 175.800 -0.342 0.000 1.113 13 F CA 0.177 58.034 58.000 -0.237 0.000 1.319 13 F CB 0.348 39.268 39.000 -0.132 0.000 1.097 13 F HN 0.642 8.942 8.300 -0.000 0.000 0.595 14 T N -2.580 111.837 114.554 -0.230 0.000 2.903 14 T HA 0.594 4.943 4.350 -0.002 0.000 0.299 14 T C -0.980 173.540 174.700 -0.300 0.000 1.093 14 T CA -0.659 61.284 62.100 -0.263 0.000 1.002 14 T CB 1.971 70.811 68.868 -0.047 0.000 1.127 14 T HN -0.206 8.034 8.240 -0.000 0.000 0.488 15 F N 1.008 120.994 119.950 0.059 0.000 2.480 15 F HA 0.625 5.151 4.527 -0.002 0.000 0.329 15 F C 0.960 176.821 175.800 0.102 0.000 1.091 15 F CA -1.047 56.990 58.000 0.062 0.000 0.972 15 F CB 1.930 40.953 39.000 0.038 0.000 1.150 15 F HN 0.621 8.921 8.300 -0.000 0.000 0.467 16 S N 0.908 116.819 115.700 0.351 0.000 2.537 16 S HA 0.059 4.528 4.470 -0.002 0.000 0.286 16 S C 1.030 175.801 174.600 0.285 0.000 1.299 16 S CA -0.105 58.265 58.200 0.283 0.000 1.067 16 S CB 0.587 63.980 63.200 0.322 0.000 0.864 16 S HN 0.731 9.041 8.310 -0.000 0.000 0.494 17 S N 2.325 118.136 115.700 0.186 0.000 2.458 17 S HA 0.059 4.528 4.470 -0.002 0.000 0.223 17 S C 0.637 175.274 174.600 0.061 0.000 1.019 17 S CA 0.068 58.350 58.200 0.138 0.000 0.937 17 S CB -0.072 63.184 63.200 0.092 0.000 0.788 17 S HN 0.674 8.984 8.310 -0.000 0.000 0.511 18 K N 2.756 123.176 120.400 0.033 0.000 2.297 18 K HA 0.155 4.474 4.320 -0.002 0.000 0.286 18 K C -0.364 176.096 176.600 -0.233 0.000 1.053 18 K CA -0.376 55.864 56.287 -0.078 0.000 0.940 18 K CB 0.514 32.989 32.500 -0.041 0.000 1.019 18 K HN 0.088 8.338 8.250 -0.000 0.000 0.475 19 K N 6.769 126.847 120.400 -0.537 0.000 2.278 19 K HA 0.062 4.381 4.320 -0.002 0.000 0.289 19 K C 0.071 176.332 176.600 -0.566 0.000 1.080 19 K CA -0.286 55.326 56.287 -1.125 0.000 0.934 19 K CB 0.169 31.827 32.500 -1.404 0.000 1.093 19 K HN 0.652 8.902 8.250 -0.000 0.000 0.459 20 I N 3.140 123.498 120.570 -0.352 0.000 2.754 20 I HA -0.068 4.101 4.170 -0.002 0.000 0.285 20 I C 0.244 176.350 176.117 -0.017 0.000 1.166 20 I CA 0.238 61.484 61.300 -0.091 0.000 1.417 20 I CB 0.969 38.991 38.000 0.036 0.000 1.382 20 I HN 0.702 8.912 8.210 -0.000 0.000 0.588 21 S N 5.589 121.271 115.700 -0.031 0.000 2.546 21 S HA -0.050 4.419 4.470 -0.002 0.000 0.290 21 S C 0.910 175.450 174.600 -0.100 0.000 1.290 21 S CA -0.367 57.808 58.200 -0.043 0.000 1.069 21 S CB 0.511 63.678 63.200 -0.055 0.000 0.846 21 S HN 0.633 8.943 8.310 -0.000 0.000 0.495 22 L N 5.449 126.512 121.223 -0.266 0.000 2.127 22 L HA -0.128 4.211 4.340 -0.002 0.000 0.211 22 L C 2.459 179.165 176.870 -0.272 0.000 1.089 22 L CA 2.328 56.834 54.840 -0.557 0.000 0.757 22 L CB -0.848 40.686 42.059 -0.874 0.000 0.899 22 L HN 0.949 9.179 8.230 -0.000 0.000 0.434 23 Q N -0.975 118.724 119.800 -0.169 0.000 2.291 23 Q HA -0.189 4.150 4.340 -0.002 0.000 0.206 23 Q C 1.983 177.951 176.000 -0.053 0.000 0.976 23 Q CA 1.603 57.353 55.803 -0.089 0.000 0.875 23 Q CB -0.609 28.090 28.738 -0.064 0.000 0.927 23 Q HN 0.433 8.703 8.270 -0.000 0.000 0.450 24 R N 0.084 120.552 120.500 -0.053 0.000 2.236 24 R HA 0.179 4.518 4.340 -0.002 0.000 0.208 24 R C 0.052 176.355 176.300 0.005 0.000 1.036 24 R CA 0.205 56.296 56.100 -0.015 0.000 1.001 24 R CB -0.076 30.222 30.300 -0.003 0.000 0.896 24 R HN 0.263 8.533 8.270 -0.000 0.000 0.464 25 L N 0.451 121.663 121.223 -0.017 0.000 2.357 25 L HA 0.232 4.571 4.340 -0.002 0.000 0.273 25 L C 1.199 178.106 176.870 0.061 0.000 1.080 25 L CA -0.214 54.644 54.840 0.031 0.000 0.803 25 L CB 1.442 43.489 42.059 -0.020 0.000 1.174 25 L HN -0.078 8.152 8.230 -0.000 0.000 0.443 26 K N 0.553 121.017 120.400 0.106 0.000 2.325 26 K HA 0.153 4.471 4.320 -0.002 0.000 0.203 26 K C 0.241 176.916 176.600 0.125 0.000 1.128 26 K CA 0.496 56.839 56.287 0.093 0.000 0.931 26 K CB 0.726 33.273 32.500 0.078 0.000 1.125 26 K HN 0.785 9.035 8.250 -0.000 0.000 0.487 27 S N -1.315 114.500 115.700 0.190 0.000 2.636 27 S HA 0.416 4.885 4.470 -0.002 0.000 0.268 27 S C -1.391 173.422 174.600 0.356 0.000 1.159 27 S CA -0.990 57.329 58.200 0.198 0.000 0.815 27 S CB 0.957 64.200 63.200 0.071 0.000 1.130 27 S HN 0.275 8.585 8.310 -0.000 0.000 0.471 28 Y N -0.858 119.531 120.300 0.148 0.000 2.588 28 Y HA 0.870 5.419 4.550 -0.002 0.000 0.343 28 Y C -1.078 174.807 175.900 -0.024 0.000 1.065 28 Y CA -1.216 56.915 58.100 0.053 0.000 1.038 28 Y CB 1.225 39.675 38.460 -0.016 0.000 1.297 28 Y HN 1.090 9.370 8.280 -0.000 0.000 0.467 29 V N 0.716 120.602 119.914 -0.047 0.000 3.040 29 V HA 0.676 4.794 4.120 -0.002 0.000 0.312 29 V C -1.038 175.075 176.094 0.031 0.000 1.115 29 V CA -1.079 61.155 62.300 -0.110 0.000 0.998 29 V CB 1.978 33.748 31.823 -0.088 0.000 1.042 29 V HN 0.818 9.008 8.190 -0.000 0.000 0.433 30 I N 2.666 123.245 120.570 0.014 0.000 2.440 30 I HA 0.392 4.561 4.170 -0.002 0.000 0.294 30 I C 1.150 177.253 176.117 -0.025 0.000 0.995 30 I CA 0.192 61.496 61.300 0.007 0.000 1.306 30 I CB 1.611 39.623 38.000 0.020 0.000 1.407 30 I HN 1.067 9.277 8.210 -0.000 0.000 0.501 31 T N 1.538 116.072 114.554 -0.033 0.000 2.903 31 T HA 0.041 4.390 4.350 -0.002 0.000 0.314 31 T C 0.635 175.312 174.700 -0.038 0.000 1.078 31 T CA -0.432 61.642 62.100 -0.043 0.000 1.114 31 T CB 0.416 69.246 68.868 -0.063 0.000 0.987 31 T HN 0.707 8.947 8.240 -0.000 0.000 0.548 32 T N 1.181 115.712 114.554 -0.037 0.000 2.946 32 T HA 0.024 4.373 4.350 -0.002 0.000 0.312 32 T C 1.633 176.314 174.700 -0.031 0.000 1.066 32 T CA 0.353 62.434 62.100 -0.030 0.000 1.138 32 T CB 0.106 68.959 68.868 -0.025 0.000 1.014 32 T HN 0.989 9.229 8.240 -0.000 0.000 0.544 33 S N 4.326 120.012 115.700 -0.023 0.000 2.500 33 S HA -0.071 4.398 4.470 -0.002 0.000 0.239 33 S C 1.884 176.473 174.600 -0.018 0.000 0.989 33 S CA 0.811 58.999 58.200 -0.020 0.000 0.951 33 S CB -0.280 62.912 63.200 -0.014 0.000 0.759 33 S HN 0.804 9.114 8.310 -0.000 0.000 0.523 34 R N -0.228 120.262 120.500 -0.017 0.000 2.189 34 R HA 0.100 4.439 4.340 -0.002 0.000 0.223 34 R C 0.696 176.987 176.300 -0.015 0.000 1.092 34 R CA 0.564 56.658 56.100 -0.011 0.000 0.989 34 R CB -0.653 29.643 30.300 -0.006 0.000 0.876 34 R HN 0.406 8.676 8.270 -0.000 0.000 0.457 35 c N 2.053 120.629 118.600 -0.040 0.000 2.676 35 c HA 0.076 4.645 4.570 -0.002 0.000 0.416 35 c C -0.583 173.469 174.090 -0.063 0.000 1.299 35 c CA -1.335 54.947 56.329 -0.078 0.000 2.048 35 c CB 1.026 43.453 42.510 -0.140 0.000 2.713 35 c HN 0.348 8.578 8.230 -0.000 0.000 0.624 36 P HA -0.078 4.342 4.420 -0.000 0.000 0.237 36 P C -0.128 177.154 177.300 -0.030 0.000 1.178 36 P CA 1.141 64.236 63.100 -0.010 0.000 0.766 36 P CB 0.148 31.891 31.700 0.073 0.000 0.876 37 Q N -1.418 118.329 119.800 -0.089 0.000 2.418 37 Q HA 0.423 4.762 4.340 -0.002 0.000 0.282 37 Q C -0.988 174.995 176.000 -0.029 0.000 1.044 37 Q CA -1.124 54.654 55.803 -0.041 0.000 0.813 37 Q CB 1.875 30.595 28.738 -0.030 0.000 1.428 37 Q HN -0.272 7.998 8.270 -0.000 0.000 0.402 38 K N 1.070 121.488 120.400 0.030 0.000 2.249 38 K HA 0.673 4.992 4.320 -0.002 0.000 0.280 38 K C -1.359 175.300 176.600 0.097 0.000 1.033 38 K CA 0.066 56.367 56.287 0.023 0.000 0.946 38 K CB 0.966 33.465 32.500 -0.000 0.000 1.005 38 K HN 0.698 8.948 8.250 -0.000 0.000 0.469 39 A N 3.079 125.930 122.820 0.052 0.000 2.587 39 A HA 0.522 4.841 4.320 -0.002 0.000 0.293 39 A C -1.444 176.116 177.584 -0.040 0.000 1.087 39 A CA -0.799 51.305 52.037 0.112 0.000 0.692 39 A CB 1.695 20.828 19.000 0.222 0.000 1.291 39 A HN 0.442 8.592 8.150 -0.000 0.000 0.407 40 V N 1.600 121.432 119.914 -0.138 0.000 2.481 40 V HA 0.436 4.555 4.120 -0.002 0.000 0.286 40 V C -0.329 175.608 176.094 -0.260 0.000 1.042 40 V CA -0.160 61.975 62.300 -0.275 0.000 0.928 40 V CB 1.306 32.775 31.823 -0.590 0.000 0.986 40 V HN 0.646 8.836 8.190 -0.000 0.000 0.462 41 I N 4.786 125.238 120.570 -0.198 0.000 2.362 41 I HA 0.412 4.581 4.170 -0.002 0.000 0.289 41 I C -0.812 175.243 176.117 -0.102 0.000 0.994 41 I CA -0.244 60.998 61.300 -0.097 0.000 1.158 41 I CB 1.317 39.312 38.000 -0.009 0.000 1.315 41 I HN 0.405 8.615 8.210 -0.000 0.000 0.451 42 F N 5.092 125.139 119.950 0.160 0.000 2.384 42 F HA 0.461 4.987 4.527 -0.002 0.000 0.338 42 F C 0.653 176.540 175.800 0.144 0.000 1.103 42 F CA -0.529 57.584 58.000 0.189 0.000 1.157 42 F CB 0.904 40.034 39.000 0.217 0.000 1.167 42 F HN 0.376 8.676 8.300 -0.000 0.000 0.529 43 R N 1.572 122.271 120.500 0.333 0.000 2.343 43 R HA 0.464 4.803 4.340 -0.002 0.000 0.320 43 R C -0.429 175.980 176.300 0.181 0.000 0.956 43 R CA -0.487 55.734 56.100 0.201 0.000 0.836 43 R CB 1.025 31.406 30.300 0.135 0.000 1.151 43 R HN 0.834 9.104 8.270 -0.000 0.000 0.450 44 T N 0.643 115.283 114.554 0.143 0.000 2.816 44 T HA 0.198 4.547 4.350 -0.002 0.000 0.282 44 T C 0.908 175.654 174.700 0.076 0.000 0.993 44 T CA -0.673 61.489 62.100 0.104 0.000 0.994 44 T CB 1.195 70.115 68.868 0.086 0.000 1.025 44 T HN 0.686 8.926 8.240 -0.000 0.000 0.529 45 K N 0.099 120.532 120.400 0.055 0.000 2.211 45 K HA 0.051 4.370 4.320 -0.002 0.000 0.204 45 K C 1.579 178.202 176.600 0.037 0.000 1.047 45 K CA 1.061 57.373 56.287 0.042 0.000 0.935 45 K CB -0.354 32.164 32.500 0.029 0.000 0.728 45 K HN 0.531 8.781 8.250 -0.000 0.000 0.452 46 L N -0.403 120.843 121.223 0.039 0.000 2.611 46 L HA 0.140 4.479 4.340 -0.002 0.000 0.229 46 L C 0.941 177.835 176.870 0.040 0.000 1.137 46 L CA 0.210 55.070 54.840 0.035 0.000 0.901 46 L CB 0.167 42.245 42.059 0.031 0.000 1.098 46 L HN 0.414 8.644 8.230 -0.000 0.000 0.456 47 G N 0.702 109.532 108.800 0.049 0.000 2.157 47 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.239 47 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.239 47 G C 0.275 175.212 174.900 0.060 0.000 0.982 47 G CA -0.002 45.128 45.100 0.051 0.000 0.650 47 G HN 0.362 8.652 8.290 -0.000 0.000 0.527 48 K N 0.826 121.268 120.400 0.071 0.000 2.185 48 K HA 0.493 4.811 4.320 -0.002 0.000 0.271 48 K C -0.075 176.587 176.600 0.103 0.000 1.013 48 K CA -0.332 56.002 56.287 0.079 0.000 0.943 48 K CB 0.438 32.985 32.500 0.079 0.000 0.998 48 K HN 0.328 8.578 8.250 -0.000 0.000 0.468 49 E N 3.488 123.749 120.200 0.101 0.000 2.166 49 E HA 0.296 4.645 4.350 -0.002 0.000 0.275 49 E C -0.733 175.953 176.600 0.143 0.000 0.941 49 E CA -0.781 55.691 56.400 0.120 0.000 0.784 49 E CB 1.344 31.096 29.700 0.086 0.000 1.115 49 E HN 0.342 8.702 8.360 -0.000 0.000 0.399 50 I N 2.458 123.149 120.570 0.202 0.000 2.465 50 I HA 0.231 4.399 4.170 -0.002 0.000 0.291 50 I C -0.067 176.189 176.117 0.232 0.000 1.014 50 I CA -0.914 60.530 61.300 0.240 0.000 1.093 50 I CB 1.143 39.347 38.000 0.341 0.000 1.267 50 I HN 0.598 8.808 8.210 -0.000 0.000 0.431 51 c N 5.253 123.973 118.600 0.200 0.000 2.527 51 c HA 0.811 5.380 4.570 -0.002 0.000 0.396 51 c C 0.712 174.973 174.090 0.285 0.000 1.289 51 c CA -0.074 56.371 56.329 0.193 0.000 2.047 51 c CB 0.299 42.903 42.510 0.157 0.000 2.568 51 c HN 0.912 9.142 8.230 -0.000 0.000 0.573 52 A N 2.231 125.169 122.820 0.197 0.000 2.572 52 A HA 0.616 4.935 4.320 -0.002 0.000 0.295 52 A C -1.271 176.098 177.584 -0.359 0.000 1.072 52 A CA -0.355 51.707 52.037 0.041 0.000 0.691 52 A CB 1.007 20.005 19.000 -0.002 0.000 1.291 52 A HN 0.743 8.893 8.150 -0.000 0.000 0.404 53 D N 2.187 122.123 120.400 -0.773 0.000 2.316 53 D HA 0.338 4.977 4.640 -0.002 0.000 0.245 53 D C -1.464 174.373 176.300 -0.772 0.000 1.171 53 D CA -1.771 51.404 54.000 -1.375 0.000 0.856 53 D CB 1.368 41.476 40.800 -1.153 0.000 1.090 53 D HN 0.179 8.549 8.370 -0.000 0.000 0.476 54 P HA -0.074 4.346 4.420 -0.000 0.000 0.230 54 P C 0.730 177.825 177.300 -0.340 0.000 1.158 54 P CA 0.566 63.417 63.100 -0.414 0.000 0.769 54 P CB 0.399 31.926 31.700 -0.289 0.000 0.807 55 K N 0.121 120.318 120.400 -0.338 0.000 2.288 55 K HA -0.016 4.303 4.320 -0.002 0.000 0.201 55 K C 0.782 177.242 176.600 -0.234 0.000 1.048 55 K CA 0.519 56.666 56.287 -0.234 0.000 0.956 55 K CB -0.015 32.373 32.500 -0.187 0.000 0.746 55 K HN 0.402 8.652 8.250 -0.000 0.000 0.461 56 E N 1.366 121.367 120.200 -0.332 0.000 2.360 56 E HA -0.017 4.332 4.350 -0.002 0.000 0.269 56 E C 0.580 176.996 176.600 -0.306 0.000 1.022 56 E CA -0.063 56.151 56.400 -0.310 0.000 0.887 56 E CB 1.199 30.639 29.700 -0.434 0.000 0.990 56 E HN 0.037 8.397 8.360 -0.000 0.000 0.426 57 K N 4.091 124.408 120.400 -0.139 0.000 2.032 57 K HA -0.156 4.162 4.320 -0.002 0.000 0.209 57 K C 1.919 178.473 176.600 -0.077 0.000 1.048 57 K CA 1.790 58.032 56.287 -0.075 0.000 0.927 57 K CB -0.071 32.433 32.500 0.008 0.000 0.712 57 K HN 0.727 8.977 8.250 -0.000 0.000 0.441 58 W N 0.146 121.353 121.300 -0.155 0.000 2.388 58 W HA -0.119 4.541 4.660 -0.000 0.000 0.294 58 W C 1.329 177.647 176.519 -0.334 0.000 1.212 58 W CA 0.441 57.624 57.345 -0.270 0.000 1.271 58 W CB -1.029 28.189 29.460 -0.403 0.000 1.126 58 W HN -0.150 8.030 8.180 -0.000 0.000 0.535 59 V N 2.384 121.679 119.914 -1.032 0.000 2.261 59 V HA -0.344 3.775 4.120 -0.002 0.000 0.246 59 V C 2.828 178.752 176.094 -0.283 0.000 1.047 59 V CA 2.699 64.502 62.300 -0.827 0.000 1.015 59 V CB -1.158 30.093 31.823 -0.953 0.000 0.642 59 V HN 0.188 8.378 8.190 -0.000 0.000 0.446 60 Q N -0.157 119.486 119.800 -0.262 0.000 2.124 60 Q HA -0.209 4.129 4.340 -0.002 0.000 0.202 60 Q C 2.227 178.213 176.000 -0.023 0.000 0.977 60 Q CA 1.653 57.369 55.803 -0.144 0.000 0.850 60 Q CB -0.297 28.364 28.738 -0.127 0.000 0.901 60 Q HN 0.612 8.882 8.270 -0.000 0.000 0.429 61 N N -0.183 118.540 118.700 0.038 0.000 2.084 61 N HA -0.163 4.576 4.740 -0.002 0.000 0.190 61 N C 1.523 177.201 175.510 0.281 0.000 1.030 61 N CA 1.229 54.371 53.050 0.153 0.000 0.849 61 N CB -0.358 38.244 38.487 0.192 0.000 1.012 61 N HN 0.284 8.664 8.380 -0.000 0.000 0.423 62 Y N 1.090 121.423 120.300 0.055 0.000 2.181 62 Y HA -0.000 4.548 4.550 -0.003 0.000 0.288 62 Y C 2.327 178.284 175.900 0.096 0.000 1.146 62 Y CA 0.641 58.781 58.100 0.067 0.000 1.164 62 Y CB -0.659 37.781 38.460 -0.033 0.000 0.982 62 Y HN 0.070 8.350 8.280 -0.000 0.000 0.515 63 M N -0.424 119.251 119.600 0.126 0.000 2.213 63 M HA -0.230 4.249 4.480 -0.002 0.000 0.263 63 M C 2.012 178.351 176.300 0.065 0.000 1.062 63 M CA 1.640 56.817 55.300 -0.206 0.000 1.105 63 M CB -0.313 31.944 32.600 -0.572 0.000 1.385 63 M HN 0.079 8.369 8.290 -0.000 0.000 0.417 64 K N -0.898 119.560 120.400 0.096 0.000 2.025 64 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 64 K C 1.968 178.657 176.600 0.147 0.000 1.049 64 K CA 1.514 57.870 56.287 0.115 0.000 0.933 64 K CB -0.341 32.221 32.500 0.102 0.000 0.714 64 K HN 0.315 8.565 8.250 -0.000 0.000 0.438 65 H N 0.906 120.021 119.070 0.074 0.000 2.326 65 H HA 0.001 4.556 4.556 -0.001 0.000 0.301 65 H C 1.818 177.189 175.328 0.071 0.000 1.081 65 H CA 1.482 57.557 56.048 0.046 0.000 1.334 65 H CB -0.042 29.714 29.762 -0.010 0.000 1.385 65 H HN 0.011 8.291 8.280 -0.000 0.000 0.504 66 L N -0.871 120.466 121.223 0.190 0.000 2.141 66 L HA 0.108 4.447 4.340 -0.002 0.000 0.209 66 L C 1.261 178.229 176.870 0.163 0.000 1.094 66 L CA 0.600 55.553 54.840 0.188 0.000 0.763 66 L CB -0.376 41.913 42.059 0.383 0.000 0.908 66 L HN 0.610 8.840 8.230 -0.000 0.000 0.437 67 G N 0.000 108.932 108.800 0.220 0.000 0.000 67 G HA2 0.000 3.959 3.960 -0.002 0.000 0.000 67 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 67 G CA 0.000 45.206 45.100 0.177 0.000 0.000 67 G HN 0.000 8.290 8.290 -0.000 0.000 0.000