============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 4 0.900 39.216 -8.446 16.364 -99.200 -91.000 PHE 23 1.000 33.551 -3.160 13.401 -99.200 -91.000 HIS 30 0.900 26.178 3.546 11.567 -99.200 -91.000 TYR 31 0.840 28.038 -0.983 11.526 -99.200 -91.000 TYR 35 0.840 21.893 -5.389 19.242 -99.200 -91.000 TYR 42 0.840 13.577 3.213 20.056 -99.200 -91.000 HIS 48 0.900 15.881 10.069 28.522 -99.200 -91.000 HIS 51 0.900 13.469 0.255 29.376 -99.200 -91.000 HIS 53 0.900 14.336 -5.964 30.531 -99.200 -91.000 PHE 66 1.000 22.626 2.312 27.298 -99.200 -91.000 TYR 75 0.840 31.063 7.104 26.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dacM1 THR 22 HA 0.02 -0.05 0.24 -0.75 4.39 3.84 3dacM1 GLN 23 H 0.03 0.12 0.15 -0.55 8.47 8.22 3dacM1 GLN 23 HA 0.07 0.29 0.84 -0.75 4.36 4.80 3dacM1 GLN 23 HB2 0.03 -0.05 0.12 -0.04 2.15 2.21 3dacM1 GLN 23 HB3 0.04 0.01 -0.01 -0.04 2.02 2.03 3dacM1 GLN 23 HG2 0.03 0.00 -0.14 -0.04 2.40 2.24 3dacM1 GLN 23 HG3 0.02 -0.01 -0.15 -0.04 2.39 2.21 3dacM1 VAL 24 H 0.13 0.73 0.42 -0.55 8.24 8.97 3dacM1 VAL 24 HA 0.09 0.22 0.98 -0.75 4.13 4.66 3dacM1 VAL 24 HB 0.06 0.01 -0.19 -0.04 2.12 1.97 3dacM1 VAL 24 HG13 0.05 -0.00 -0.36 -0.04 0.97 0.61 3dacM1 VAL 24 HG23 0.11 0.01 -0.23 -0.04 0.95 0.79 3dacM1 HIS 25 H 0.16 0.83 0.26 -0.55 8.41 9.12 3dacM1 HIS 25 HA 0.13 0.29 1.01 -0.75 4.63 5.30 3dacM1 HIS 25 HB2 0.04 -0.07 -0.01 -0.04 3.26 3.19 3dacM1 HIS 25 HB3 0.03 -0.03 0.16 -0.04 3.20 3.32 3dacM1 HIS 25 HD2 0.02 -0.07 -0.08 -0.04 6.97 6.80 3dacM1 HIS 25 HE1 0.04 -0.05 0.01 -0.04 7.75 7.70 3dacM1 PRO 26 HA -0.12 0.24 0.74 -0.51 4.44 4.79 3dacM1 PRO 26 HB2 -0.17 -0.03 -0.06 -0.04 2.28 1.97 3dacM1 PRO 26 HB3 -0.18 0.00 -0.01 -0.04 2.02 1.78 3dacM1 PRO 26 HG2 -0.33 0.04 -0.06 -0.04 2.03 1.63 3dacM1 PRO 26 HG3 -0.22 -0.03 -0.08 -0.04 2.03 1.66 3dacM1 PRO 26 HD2 0.10 0.26 0.22 -0.04 3.68 4.22 3dacM1 PRO 26 HD3 0.31 0.16 0.12 -0.04 3.65 4.21 3dacM1 ARG 27 H -0.11 0.69 0.34 -0.55 8.46 8.83 3dacM1 ARG 27 HA -0.13 0.07 0.54 -0.75 4.34 4.07 3dacM1 ARG 27 HB2 -0.07 -0.03 0.18 -0.04 1.90 1.95 3dacM1 ARG 27 HB3 -0.05 -0.06 0.13 -0.04 1.80 1.78 3dacM1 ARG 27 HG2 -0.03 -0.03 0.04 -0.04 1.67 1.61 3dacM1 ARG 27 HG3 -0.05 0.04 -0.05 -0.04 1.67 1.57 3dacM1 ARG 27 HD2 -0.03 0.08 0.16 -0.04 3.22 3.38 3dacM1 ARG 27 HD3 -0.02 -0.09 0.06 -0.04 3.22 3.14 3dacM1 ALA 28 H -0.06 0.14 0.17 -0.55 8.40 8.11 3dacM1 ALA 28 HA -0.06 0.09 0.21 -0.75 4.34 3.83 3dacM1 ALA 28 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 3dacM1 PRO 29 HA -0.04 0.07 0.39 -0.51 4.44 4.35 3dacM1 PRO 29 HB2 -0.06 0.07 -0.04 -0.04 2.28 2.21 3dacM1 PRO 29 HB3 -0.04 0.04 0.05 -0.04 2.02 2.03 3dacM1 PRO 29 HG2 -0.04 0.10 0.01 -0.04 2.03 2.07 3dacM1 PRO 29 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 3dacM1 PRO 29 HD2 -0.06 0.09 -0.28 -0.04 3.68 3.39 3dacM1 PRO 29 HD3 -0.04 0.03 0.07 -0.04 3.65 3.68 3dacM1 LEU 30 H -0.09 0.26 -0.15 -0.55 8.37 7.85 3dacM1 LEU 30 HA -0.14 0.03 0.54 -0.75 4.35 4.03 3dacM1 LEU 30 HB2 -0.11 0.00 0.06 -0.04 1.64 1.56 3dacM1 LEU 30 HB3 -0.12 0.14 0.10 -0.04 1.64 1.73 3dacM1 LEU 30 HG -0.19 -0.01 -0.24 -0.04 1.64 1.16 3dacM1 LEU 30 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.71 3dacM1 LEU 30 HD23 -0.12 0.02 -0.10 -0.04 0.89 0.65 3dacM1 LEU 31 H -0.11 0.63 -0.22 -0.55 8.37 8.11 3dacM1 LEU 31 HA -0.13 -0.01 0.33 -0.75 4.35 3.78 3dacM1 LEU 31 HB2 -0.11 0.15 -0.10 -0.04 1.64 1.54 3dacM1 LEU 31 HB3 -0.06 0.04 -0.02 -0.04 1.64 1.56 3dacM1 LEU 31 HG 0.02 -0.03 -0.15 -0.04 1.64 1.43 3dacM1 LEU 31 HD13 0.14 0.02 0.02 -0.04 0.93 1.08 3dacM1 LEU 31 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 3dacM1 GLN 32 H -0.06 0.55 -0.25 -0.55 8.47 8.16 3dacM1 GLN 32 HA -0.02 0.02 0.39 -0.75 4.36 4.00 3dacM1 ILE 33 H -0.13 0.37 -0.21 -0.55 8.25 7.73 3dacM1 ILE 33 HA -0.15 -0.00 0.43 -0.75 4.18 3.71 3dacM1 ILE 33 HB -0.27 0.16 0.18 -0.04 1.89 1.92 3dacM1 ILE 33 HG12 -0.53 -0.07 -0.01 -0.04 1.49 0.83 3dacM1 ILE 33 HG13 -0.17 0.01 0.01 -0.04 1.21 1.02 3dacM1 ILE 33 HG23 -0.95 -0.02 -0.13 -0.04 0.93 -0.20 3dacM1 ILE 33 HD13 -0.21 -0.01 -0.16 -0.04 0.88 0.46 3dacM1 LEU 34 H -0.15 0.54 -0.13 -0.55 8.37 8.08 3dacM1 LEU 34 HA -0.06 0.00 0.27 -0.75 4.35 3.81 3dacM1 LEU 34 HB2 -0.20 0.17 0.05 -0.04 1.64 1.61 3dacM1 LEU 34 HB3 -0.31 -0.09 -0.02 -0.04 1.64 1.18 3dacM1 LEU 34 HG -0.24 0.26 -0.04 -0.04 1.64 1.58 3dacM1 LEU 34 HD13 -0.75 -0.02 -0.12 -0.04 0.93 -0.00 3dacM1 LEU 34 HD23 -0.12 -0.03 -0.09 -0.04 0.89 0.62 3dacM1 LYS 35 H -0.05 0.47 -0.33 -0.55 8.42 7.96 3dacM1 LYS 35 HA -0.04 0.14 0.52 -0.75 4.32 4.19 3dacM1 LYS 35 HB2 -0.00 0.10 0.15 -0.04 1.87 2.08 3dacM1 LYS 35 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.69 3dacM1 LYS 35 HG2 0.01 0.20 0.00 -0.04 1.46 1.63 3dacM1 LYS 35 HG3 0.02 0.05 -0.00 -0.04 1.46 1.49 3dacM1 LYS 35 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.53 3dacM1 LYS 35 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.57 3dacM1 LYS 35 HE2 0.06 0.02 -0.07 -0.04 2.99 2.96 3dacM1 LYS 35 HE3 0.04 -0.09 -0.07 -0.04 2.99 2.82 3dacM1 VAL 36 H 0.04 0.49 -0.03 -0.55 8.24 8.19 3dacM1 VAL 36 HA 0.07 0.01 0.53 -0.75 4.13 3.98 3dacM1 VAL 36 HB 0.26 0.17 0.22 -0.04 2.12 2.73 3dacM1 VAL 36 HG13 0.14 -0.02 -0.08 -0.04 0.97 0.97 3dacM1 VAL 36 HG23 0.10 0.04 0.06 -0.04 0.95 1.10 3dacM1 ALA 37 H 0.15 0.41 -0.28 -0.55 8.40 8.13 3dacM1 ALA 37 HA 0.15 0.06 0.37 -0.75 4.34 4.16 3dacM1 ALA 37 HB3 0.25 -0.04 0.14 -0.04 1.41 1.72 3dacM1 GLY 38 H 0.05 0.41 -0.74 -0.55 8.43 7.61 3dacM1 GLY 38 HA2 0.07 0.04 0.23 -0.51 4.01 3.83 3dacM1 GLY 38 HA3 0.17 0.06 0.58 -0.51 4.01 4.30 3dacM1 ALA 39 H -0.22 0.52 0.05 -0.55 8.40 8.20 3dacM1 ALA 39 HA -0.47 -0.06 0.40 -0.75 4.34 3.46 3dacM1 ALA 39 HB3 -0.54 -0.03 -0.12 -0.04 1.41 0.67 3dacM1 GLN 40 H -0.04 0.04 0.22 -0.55 8.47 8.14 3dacM1 GLN 40 HA -0.02 0.23 0.81 -0.75 4.36 4.63 3dacM1 GLN 40 HB2 -0.01 -0.06 0.09 -0.04 2.15 2.13 3dacM1 GLN 40 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.04 3dacM1 GLN 40 HG2 0.02 0.19 -0.05 -0.04 2.40 2.52 3dacM1 GLN 40 HG3 0.02 -0.06 0.02 -0.04 2.39 2.34 3dacM1 GLU 41 H -0.16 -0.03 -0.01 -0.55 8.60 7.85 3dacM1 GLU 41 HA -0.16 0.10 0.57 -0.75 4.29 4.05 3dacM1 GLU 42 H -0.16 0.02 0.21 -0.55 8.60 8.12 3dacM1 GLU 42 HA 0.15 0.23 0.80 -0.75 4.29 4.71 3dacM1 GLU 42 HB2 0.01 -0.05 0.06 -0.04 2.09 2.07 3dacM1 GLU 42 HB3 0.14 0.02 0.07 -0.04 1.99 2.18 3dacM1 GLU 42 HG2 -0.02 -0.02 -0.04 -0.04 2.34 2.22 3dacM1 GLU 42 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.29 3dacM1 VAL 43 H -0.18 -0.02 0.20 -0.55 8.24 7.69 3dacM1 VAL 43 HA 0.20 0.37 0.98 -0.75 4.13 4.93 3dacM1 VAL 43 HB -0.05 -0.07 0.11 -0.04 2.12 2.06 3dacM1 VAL 43 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 3dacM1 VAL 43 HG23 0.00 -0.00 -0.13 -0.04 0.95 0.78 3dacM1 PHE 44 H 0.28 0.71 0.38 -0.55 8.34 9.15 3dacM1 PHE 44 HA 0.06 0.13 0.91 -0.75 4.62 4.97 3dacM1 PHE 44 HB2 0.05 0.02 -0.10 -0.04 3.15 3.09 3dacM1 PHE 44 HB3 0.09 0.01 0.04 -0.04 3.06 3.15 3dacM1 PHE 44 HD2 0.11 0.02 -0.23 -0.04 7.28 7.13 3dacM1 PHE 44 HE2 -0.10 0.06 -0.24 -0.04 7.38 7.06 3dacM1 PHE 44 HZ -0.12 0.16 -0.22 -0.04 7.32 7.10 3dacM1 THR 45 H 0.18 0.08 0.19 -0.55 8.28 8.19 3dacM1 THR 45 HA 0.10 0.49 0.92 -0.75 4.39 5.14 3dacM1 THR 45 HB 0.06 0.03 0.19 -0.04 4.32 4.56 3dacM1 THR 45 HG23 0.05 0.06 0.01 -0.04 1.22 1.30 3dacM1 VAL 46 H 0.06 0.37 0.14 -0.55 8.24 8.26 3dacM1 VAL 46 HA 0.06 0.10 0.42 -0.75 4.13 3.96 3dacM1 VAL 46 HB 0.03 0.00 0.10 -0.04 2.12 2.21 3dacM1 VAL 46 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 3dacM1 VAL 46 HG23 0.02 0.05 -0.01 -0.04 0.95 0.97 3dacM1 LYS 47 H 0.06 0.14 -0.13 -0.55 8.42 7.94 3dacM1 LYS 47 HA 0.06 0.10 0.42 -0.75 4.32 4.15 3dacM1 LYS 47 HB2 0.04 0.06 0.09 -0.04 1.87 2.01 3dacM1 LYS 47 HB3 0.05 -0.04 0.06 -0.04 1.79 1.82 3dacM1 LYS 47 HG2 0.02 0.01 -0.26 -0.04 1.46 1.19 3dacM1 LYS 47 HG3 0.03 0.01 0.00 -0.04 1.46 1.47 3dacM1 LYS 47 HD2 0.02 0.02 -0.00 -0.04 1.69 1.68 3dacM1 LYS 47 HD3 0.01 0.00 -0.02 -0.04 1.68 1.64 3dacM1 GLU 48 H 0.13 0.08 -0.28 -0.55 8.60 7.99 3dacM1 GLU 48 HA 0.13 0.08 0.48 -0.75 4.29 4.23 3dacM1 GLU 48 HB2 0.34 0.03 0.19 -0.04 2.09 2.61 3dacM1 GLU 48 HB3 0.55 0.06 0.02 -0.04 1.99 2.58 3dacM1 GLU 48 HG2 0.12 0.07 0.05 -0.04 2.34 2.53 3dacM1 GLU 48 HG3 0.10 -0.06 0.04 -0.04 2.34 2.38 3dacM1 VAL 49 H 0.14 0.47 -0.15 -0.55 8.24 8.15 3dacM1 VAL 49 HA -0.05 0.04 0.41 -0.75 4.13 3.78 3dacM1 VAL 49 HB 0.01 0.09 0.13 -0.04 2.12 2.32 3dacM1 VAL 49 HG13 -0.09 -0.00 -0.15 -0.04 0.97 0.69 3dacM1 VAL 49 HG23 -0.16 0.04 -0.10 -0.04 0.95 0.69 3dacM1 MET 50 H 0.07 0.57 -0.16 -0.55 8.47 8.41 3dacM1 MET 50 HA 0.04 0.01 0.38 -0.75 4.52 4.19 3dacM1 MET 50 HB2 0.07 0.09 0.14 -0.04 2.15 2.42 3dacM1 MET 50 HB3 0.07 -0.03 -0.00 -0.04 2.03 2.02 3dacM1 MET 50 HG2 0.07 0.18 0.01 -0.04 2.63 2.85 3dacM1 MET 50 HG3 0.09 -0.04 -0.04 -0.04 2.56 2.53 3dacM1 MET 50 HE3 0.09 -0.01 -0.03 -0.04 2.10 2.12 3dacM1 HIS 51 H 0.13 0.49 -0.16 -0.55 8.41 8.33 3dacM1 HIS 51 HA -0.05 0.00 0.44 -0.75 4.63 4.27 3dacM1 HIS 51 HB2 -0.09 -0.01 0.13 -0.04 3.26 3.24 3dacM1 HIS 51 HB3 -0.18 0.11 0.23 -0.04 3.20 3.32 3dacM1 HIS 51 HD2 -1.70 0.02 -0.10 -0.04 6.97 5.15 3dacM1 HIS 51 HE1 -0.10 0.00 -0.02 -0.04 7.75 7.60 3dacM1 TYR 52 H 0.11 0.57 -0.10 -0.55 8.29 8.33 3dacM1 TYR 52 HA -0.13 0.07 0.47 -0.75 4.56 4.21 3dacM1 TYR 52 HB2 -0.02 0.06 0.13 -0.04 3.06 3.19 3dacM1 TYR 52 HB3 0.01 -0.00 0.06 -0.04 2.98 3.01 3dacM1 TYR 52 HD2 0.17 0.13 -0.07 -0.04 7.15 7.35 3dacM1 TYR 52 HE2 0.23 0.01 -0.11 -0.04 6.85 6.95 3dacM1 LEU 53 H 0.05 0.58 -0.15 -0.55 8.37 8.30 3dacM1 LEU 53 HA 0.05 0.01 0.51 -0.75 4.35 4.17 3dacM1 LEU 53 HB2 0.02 0.10 0.13 -0.04 1.64 1.86 3dacM1 LEU 53 HB3 0.04 -0.06 -0.04 -0.04 1.64 1.53 3dacM1 LEU 53 HG -0.04 0.11 -0.00 -0.04 1.64 1.67 3dacM1 LEU 53 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.72 3dacM1 LEU 53 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.69 3dacM1 GLY 54 H 0.00 0.62 -0.08 -0.55 8.43 8.43 3dacM1 GLY 54 HA2 0.05 -0.03 0.48 -0.51 4.01 4.00 3dacM1 GLY 54 HA3 -0.02 0.08 0.32 -0.51 4.01 3.88 3dacM1 GLN 55 H -0.13 0.54 -0.11 -0.55 8.47 8.22 3dacM1 GLN 55 HA -0.05 -0.02 0.40 -0.75 4.36 3.94 3dacM1 GLN 55 HB2 0.02 0.10 0.25 -0.04 2.15 2.48 3dacM1 GLN 55 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 3dacM1 GLN 55 HG2 -0.77 0.18 0.04 -0.04 2.40 1.81 3dacM1 GLN 55 HG3 -0.33 0.02 0.01 -0.04 2.39 2.05 3dacM1 GLN 55 HE21 0.01 -0.05 0.02 -0.04 6.97 6.92 3dacM1 GLN 55 HE22 0.02 0.11 0.05 -0.04 7.69 7.84 3dacM1 TYR 56 H 0.18 0.59 -0.16 -0.55 8.29 8.35 3dacM1 TYR 56 HA 0.03 0.03 0.35 -0.75 4.56 4.21 3dacM1 TYR 56 HB2 0.03 0.10 0.13 -0.04 3.06 3.28 3dacM1 TYR 56 HB3 0.03 0.09 0.19 -0.04 2.98 3.24 3dacM1 TYR 56 HD2 0.02 0.05 -0.09 -0.04 7.15 7.09 3dacM1 TYR 56 HE2 0.00 -0.04 -0.01 -0.04 6.85 6.76 3dacM1 ILE 57 H 0.20 0.61 -0.10 -0.55 8.25 8.41 3dacM1 ILE 57 HA 0.07 -0.02 0.33 -0.75 4.18 3.80 3dacM1 ILE 57 HB 0.12 0.14 0.13 -0.04 1.89 2.23 3dacM1 ILE 57 HG12 0.19 -0.07 -0.07 -0.04 1.49 1.50 3dacM1 ILE 57 HG13 0.26 0.07 0.03 -0.04 1.21 1.53 3dacM1 ILE 57 HG23 0.14 -0.03 -0.15 -0.04 0.93 0.85 3dacM1 ILE 57 HD13 0.22 -0.02 -0.13 -0.04 0.88 0.91 3dacM1 MET 58 H 0.07 0.58 -0.23 -0.55 8.47 8.34 3dacM1 MET 58 HA 0.30 -0.03 0.49 -0.75 4.52 4.53 3dacM1 MET 58 HB2 0.04 -0.02 0.12 -0.04 2.15 2.24 3dacM1 MET 58 HB3 0.03 0.12 0.23 -0.04 2.03 2.37 3dacM1 MET 58 HG2 0.04 0.02 -0.08 -0.04 2.63 2.57 3dacM1 MET 58 HG3 0.10 -0.04 0.03 -0.04 2.56 2.61 3dacM1 MET 58 HE3 -0.02 0.00 -0.07 -0.04 2.10 1.97 3dacM1 MET 59 H -0.00 0.80 0.06 -0.55 8.47 8.78 3dacM1 MET 59 HA -0.01 -0.02 0.37 -0.75 4.52 4.11 3dacM1 MET 59 HB2 -0.08 0.06 0.16 -0.04 2.15 2.25 3dacM1 MET 59 HB3 -0.06 -0.05 0.00 -0.04 2.03 1.89 3dacM1 MET 59 HG2 0.01 -0.08 0.05 -0.04 2.63 2.57 3dacM1 MET 59 HG3 0.01 0.05 0.13 -0.04 2.56 2.71 3dacM1 LYS 60 H -0.19 0.57 -0.15 -0.55 8.42 8.10 3dacM1 LYS 60 HA -0.16 0.09 0.62 -0.75 4.32 4.12 3dacM1 LYS 60 HB2 -0.43 0.14 0.09 -0.04 1.87 1.62 3dacM1 LYS 60 HB3 -0.24 -0.04 0.08 -0.04 1.79 1.54 3dacM1 LYS 60 HG2 -0.24 0.01 -0.01 -0.04 1.46 1.19 3dacM1 LYS 60 HG3 -0.58 0.02 -0.01 -0.04 1.46 0.85 3dacM1 LYS 60 HD2 -0.79 -0.06 -0.00 -0.04 1.69 0.79 3dacM1 LYS 60 HD3 -0.26 -0.01 0.02 -0.04 1.68 1.39 3dacM1 LYS 60 HE2 -0.11 0.03 0.03 -0.04 2.99 2.90 3dacM1 LYS 60 HE3 -0.10 -0.00 0.01 -0.04 2.99 2.86 3dacM1 GLN 61 H -0.09 0.31 -0.50 -0.55 8.47 7.64 3dacM1 GLN 61 HA -0.45 -0.00 0.37 -0.75 4.36 3.53 3dacM1 GLN 61 HB2 -0.18 0.09 -0.04 -0.04 2.15 1.97 3dacM1 GLN 61 HB3 -0.34 -0.08 0.17 -0.04 2.02 1.73 3dacM1 GLN 61 HG2 -0.08 -0.02 0.06 -0.04 2.40 2.33 3dacM1 GLN 61 HG3 -0.08 0.15 -0.19 -0.04 2.39 2.22 3dacM1 GLN 61 HE21 -0.03 -0.10 0.01 -0.04 6.97 6.81 3dacM1 GLN 61 HE22 -0.03 0.11 0.02 -0.04 7.69 7.75 3dacM1 LEU 62 H -0.14 0.37 0.04 -0.55 8.37 8.10 3dacM1 LEU 62 HA -0.12 0.19 0.50 -0.75 4.35 4.17 3dacM1 LEU 62 HB2 -0.00 -0.11 -0.00 -0.04 1.64 1.48 3dacM1 LEU 62 HB3 -0.02 0.09 -0.02 -0.04 1.64 1.64 3dacM1 LEU 62 HG -0.11 0.01 -0.12 -0.04 1.64 1.38 3dacM1 LEU 62 HD13 0.12 -0.05 -0.09 -0.04 0.93 0.87 3dacM1 LEU 62 HD23 -0.09 0.06 -0.05 -0.04 0.89 0.77 3dacM1 TYR 63 H -0.17 0.07 -0.11 -0.55 8.29 7.53 3dacM1 TYR 63 HA -0.16 0.06 0.65 -0.75 4.56 4.36 3dacM1 TYR 63 HB2 -0.09 0.12 0.04 -0.04 3.06 3.08 3dacM1 TYR 63 HB3 -0.09 -0.07 0.02 -0.04 2.98 2.80 3dacM1 TYR 63 HD2 -0.04 0.09 -0.29 -0.04 7.15 6.86 3dacM1 TYR 63 HE2 -0.02 0.03 0.01 -0.04 6.85 6.83 3dacM1 ASP 64 H -0.06 0.78 0.32 -0.55 8.40 8.90 3dacM1 ASP 64 HA 0.15 0.05 0.54 -0.75 4.63 4.62 3dacM1 ASP 64 HB2 -0.02 0.02 0.12 -0.04 2.71 2.79 3dacM1 ASP 64 HB3 -0.05 0.22 0.12 -0.04 2.70 2.96 3dacM1 LYS 65 H 0.03 0.14 0.15 -0.55 8.42 8.19 3dacM1 LYS 65 HA 0.17 0.15 0.26 -0.75 4.32 4.14 3dacM1 LYS 65 HB2 0.02 -0.08 0.12 -0.04 1.87 1.88 3dacM1 LYS 65 HB3 0.04 0.00 0.02 -0.04 1.79 1.80 3dacM1 GLN 66 H 0.05 -0.04 -0.23 -0.55 8.47 7.70 3dacM1 GLN 66 HA 0.03 0.21 0.66 -0.75 4.36 4.50 3dacM1 GLN 66 HB2 0.03 -0.06 0.07 -0.04 2.15 2.15 3dacM1 GLN 66 HB3 0.02 0.02 -0.03 -0.04 2.02 1.99 3dacM1 GLN 66 HG2 0.01 0.01 -0.01 -0.04 2.40 2.37 3dacM1 GLN 66 HG3 0.02 0.06 -0.03 -0.04 2.39 2.40 3dacM1 ARG 67 H 0.02 0.04 -0.16 -0.55 8.46 7.80 3dacM1 ARG 67 HA 0.05 0.17 0.85 -0.75 4.34 4.66 3dacM1 ARG 67 HB2 -0.11 -0.03 0.20 -0.04 1.90 1.92 3dacM1 ARG 67 HB3 0.04 0.00 0.08 -0.04 1.80 1.88 3dacM1 ARG 67 HG2 0.04 0.13 -0.23 -0.04 1.67 1.57 3dacM1 ARG 67 HG3 0.02 -0.10 -0.13 -0.04 1.67 1.41 3dacM1 ARG 67 HD2 0.03 0.03 -0.04 -0.04 3.22 3.20 3dacM1 ARG 67 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 3dacM1 GLN 68 H 0.04 0.22 -0.01 -0.55 8.47 8.17 3dacM1 GLN 68 HA 0.02 0.31 0.03 -0.75 4.36 3.96 3dacM1 GLN 68 HB2 -0.05 -0.05 0.01 -0.04 2.15 2.01 3dacM1 GLN 68 HB3 -0.18 0.01 0.06 -0.04 2.02 1.87 3dacM1 GLN 68 HG2 0.10 0.27 -0.27 -0.04 2.40 2.45 3dacM1 GLN 68 HG3 0.01 -0.01 -0.14 -0.04 2.39 2.21 3dacM1 GLN 68 HE21 0.08 -0.07 0.01 -0.04 6.97 6.94 3dacM1 GLN 68 HE22 0.10 0.43 0.07 -0.04 7.69 8.26 3dacM1 HIS 69 H 0.11 0.04 -0.25 -0.55 8.41 7.77 3dacM1 HIS 69 HA -0.08 0.17 0.77 -0.75 4.63 4.74 3dacM1 HIS 69 HB2 -0.04 -0.18 0.14 -0.04 3.26 3.14 3dacM1 HIS 69 HB3 -0.04 0.06 0.07 -0.04 3.20 3.25 3dacM1 HIS 69 HD2 -0.04 -0.14 -0.12 -0.04 6.97 6.63 3dacM1 HIS 69 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.70 3dacM1 ILE 70 H -0.48 0.50 0.01 -0.55 8.25 7.73 3dacM1 ILE 70 HA -0.38 0.15 0.93 -0.75 4.18 4.13 3dacM1 ILE 70 HB -0.34 0.09 0.22 -0.04 1.89 1.82 3dacM1 ILE 70 HG12 -0.85 -0.04 0.01 -0.04 1.49 0.57 3dacM1 ILE 70 HG13 -0.24 -0.00 0.01 -0.04 1.21 0.93 3dacM1 ILE 70 HG23 -0.53 -0.01 -0.19 -0.04 0.93 0.17 3dacM1 ILE 70 HD13 -0.16 -0.01 -0.13 -0.04 0.88 0.54 3dacM1 VAL 71 H -0.58 0.71 0.34 -0.55 8.24 8.16 3dacM1 VAL 71 HA -0.27 0.19 0.79 -0.75 4.13 4.09 3dacM1 VAL 71 HB -1.36 -0.07 0.04 -0.04 2.12 0.70 3dacM1 VAL 71 HG13 -0.07 -0.01 -0.35 -0.04 0.97 0.49 3dacM1 VAL 71 HG23 -0.35 0.01 -0.25 -0.04 0.95 0.32 3dacM1 HIS 72 H -0.12 0.85 0.20 -0.55 8.41 8.80 3dacM1 HIS 72 HA 0.03 0.04 0.91 -0.75 4.63 4.86 3dacM1 HIS 72 HB2 -0.06 0.19 0.24 -0.04 3.26 3.59 3dacM1 HIS 72 HB3 0.09 -0.03 0.09 -0.04 3.20 3.31 3dacM1 HIS 72 HD2 -0.05 0.13 -0.08 -0.04 6.97 6.92 3dacM1 HIS 72 HE1 -0.02 -0.03 -0.05 -0.04 7.75 7.60 3dacM1 CYS 73 H 0.13 0.44 0.20 -0.55 8.50 8.72 3dacM1 CYS 73 HA -0.01 0.27 0.87 -0.75 4.58 4.96 3dacM1 CYS 73 HB2 0.10 -0.21 -0.01 -0.04 2.97 2.81 3dacM1 CYS 73 HB3 0.14 0.01 -0.25 -0.04 2.97 2.83 3dacM1 HIS 74 H 0.16 0.26 0.17 -0.55 8.41 8.46 3dacM1 HIS 74 HA 0.04 0.01 0.56 -0.75 4.63 4.48 3dacM1 HIS 74 HB2 0.02 -0.02 0.08 -0.04 3.26 3.31 3dacM1 HIS 74 HB3 0.04 -0.05 0.20 -0.04 3.20 3.35 3dacM1 HIS 74 HD2 0.09 0.05 0.08 -0.04 6.97 7.15 3dacM1 HIS 74 HE1 -0.04 0.01 -0.06 -0.04 7.75 7.61 3dacM1 ASP 75 H 0.09 0.09 0.13 -0.55 8.40 8.16 3dacM1 ASP 75 HA 0.03 -0.02 0.31 -0.75 4.63 4.19 3dacM1 ASP 75 HB2 -0.06 0.21 -0.12 -0.04 2.71 2.70 3dacM1 ASP 75 HB3 0.01 -0.01 0.17 -0.04 2.70 2.83 3dacM1 ASP 76 H 0.01 0.30 -0.27 -0.55 8.40 7.89 3dacM1 ASP 76 HA 0.02 0.19 0.45 -0.75 4.63 4.54 3dacM1 ASP 76 HB2 -0.03 0.21 -0.07 -0.04 2.71 2.79 3dacM1 ASP 76 HB3 0.04 -0.07 0.05 -0.04 2.70 2.68 3dacM1 PRO 77 HA 0.02 0.04 0.45 -0.51 4.44 4.44 3dacM1 PRO 77 HB2 0.02 0.05 0.01 -0.04 2.28 2.32 3dacM1 PRO 77 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 3dacM1 PRO 77 HG2 0.07 0.09 0.06 -0.04 2.03 2.21 3dacM1 PRO 77 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 3dacM1 PRO 77 HD2 0.13 0.14 0.18 -0.04 3.68 4.09 3dacM1 PRO 77 HD3 0.04 0.20 0.12 -0.04 3.65 3.97 3dacM1 LEU 78 H 0.09 0.16 -0.29 -0.55 8.37 7.78 3dacM1 LEU 78 HA -0.07 0.07 0.46 -0.75 4.35 4.06 3dacM1 LEU 78 HB2 -0.02 0.03 0.03 -0.04 1.64 1.64 3dacM1 LEU 78 HB3 0.16 0.04 -0.01 -0.04 1.64 1.79 3dacM1 LEU 78 HG 0.11 0.00 -0.32 -0.04 1.64 1.38 3dacM1 LEU 78 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 3dacM1 LEU 78 HD23 0.22 0.01 -0.11 -0.04 0.89 0.97 3dacM1 GLY 79 H 0.06 0.33 -0.15 -0.55 8.43 8.13 3dacM1 GLY 79 HA2 0.06 0.02 0.43 -0.51 4.01 4.01 3dacM1 GLY 79 HA3 0.06 0.26 0.23 -0.51 4.01 4.05 3dacM1 GLU 80 H 0.02 0.25 -0.22 -0.55 8.60 8.10 3dacM1 GLU 80 HA 0.01 0.02 0.39 -0.75 4.29 3.96 3dacM1 GLU 80 HB2 -0.00 0.17 0.14 -0.04 2.09 2.35 3dacM1 GLU 80 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.95 3dacM1 LEU 81 H -0.02 0.35 -0.22 -0.55 8.37 7.93 3dacM1 LEU 81 HA -0.03 0.07 0.52 -0.75 4.35 4.15 3dacM1 LEU 81 HB2 -0.07 0.10 0.10 -0.04 1.64 1.73 3dacM1 LEU 81 HB3 -0.07 -0.02 -0.07 -0.04 1.64 1.44 3dacM1 LEU 81 HG -0.06 0.07 -0.04 -0.04 1.64 1.57 3dacM1 LEU 81 HD13 -0.11 -0.02 -0.23 -0.04 0.93 0.53 3dacM1 LEU 81 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.72 3dacM1 LEU 82 H -0.03 0.45 -0.10 -0.55 8.37 8.15 3dacM1 LEU 82 HA -0.08 0.09 0.45 -0.75 4.35 4.05 3dacM1 LEU 82 HB2 -0.00 0.05 0.07 -0.04 1.64 1.72 3dacM1 LEU 82 HB3 -0.08 -0.09 -0.06 -0.04 1.64 1.37 3dacM1 LEU 82 HG -0.08 0.14 -0.03 -0.04 1.64 1.62 3dacM1 LEU 82 HD13 -0.06 -0.03 -0.21 -0.04 0.93 0.58 3dacM1 LEU 82 HD23 -0.29 -0.03 -0.17 -0.04 0.89 0.36 3dacM1 GLU 83 H -0.01 0.39 -0.41 -0.55 8.60 8.03 3dacM1 GLU 83 HA 0.01 0.03 0.24 -0.75 4.29 3.81 3dacM1 GLU 83 HB2 -0.01 0.12 0.10 -0.04 2.09 2.26 3dacM1 GLU 83 HB3 0.00 -0.11 0.16 -0.04 1.99 2.00 3dacM1 GLU 83 HG2 -0.01 0.05 -0.03 -0.04 2.34 2.31 3dacM1 GLU 83 HG3 -0.02 0.13 -0.58 -0.04 2.34 1.84 3dacM1 VAL 84 H 0.03 0.18 -0.33 -0.55 8.24 7.58 3dacM1 VAL 84 HA 0.04 0.14 0.78 -0.75 4.13 4.33 3dacM1 VAL 84 HB 0.07 -0.05 0.13 -0.04 2.12 2.22 3dacM1 VAL 84 HG13 0.02 0.06 -0.16 -0.04 0.97 0.84 3dacM1 VAL 84 HG23 0.08 -0.03 -0.25 -0.04 0.95 0.71 3dacM1 GLY 85 H 0.07 0.16 0.14 -0.55 8.43 8.26 3dacM1 GLY 85 HA2 0.15 0.08 0.53 -0.51 4.01 4.26 3dacM1 GLY 85 HA3 0.11 0.03 0.32 -0.51 4.01 3.97 3dacM1 SER 86 H 0.11 0.22 0.07 -0.55 8.46 8.31 3dacM1 SER 86 HA 0.08 0.22 0.57 -0.75 4.49 4.61 3dacM1 SER 86 HB2 -0.14 0.05 0.06 -0.04 3.95 3.89 3dacM1 SER 86 HB3 0.16 0.03 -0.02 -0.04 3.93 4.06 3dacM1 PHE 87 H -0.23 0.58 0.32 -0.55 8.34 8.45 3dacM1 PHE 87 HA -0.03 0.10 0.45 -0.75 4.62 4.38 3dacM1 PHE 87 HB2 -0.04 0.05 0.12 -0.04 3.15 3.23 3dacM1 PHE 87 HB3 -0.03 0.08 -0.14 -0.04 3.06 2.93 3dacM1 PHE 87 HD2 -0.04 0.08 -0.38 -0.04 7.28 6.90 3dacM1 PHE 87 HE2 -0.03 0.01 -0.20 -0.04 7.38 7.11 3dacM1 PHE 87 HZ -0.02 0.02 -0.14 -0.04 7.32 7.14 3dacM1 SER 88 H 0.16 0.25 0.15 -0.55 8.46 8.47 3dacM1 SER 88 HA -0.11 0.34 0.98 -0.75 4.49 4.96 3dacM1 SER 88 HB2 0.07 0.06 0.01 -0.04 3.95 4.05 3dacM1 SER 88 HB3 0.09 0.02 0.12 -0.04 3.93 4.12 3dacM1 VAL 89 H -0.03 0.84 0.30 -0.55 8.24 8.80 3dacM1 VAL 89 HA 0.17 0.06 0.43 -0.75 4.13 4.04 3dacM1 VAL 89 HB 0.05 -0.05 0.17 -0.04 2.12 2.26 3dacM1 VAL 89 HG13 0.05 0.00 -0.00 -0.04 0.97 0.98 3dacM1 VAL 89 HG23 -0.02 0.06 0.04 -0.04 0.95 0.99 3dacM1 LYS 90 H 0.09 0.02 -0.32 -0.55 8.42 7.66 3dacM1 LYS 90 HA 0.03 0.19 0.62 -0.75 4.32 4.40 3dacM1 LYS 90 HB2 0.00 -0.02 -0.03 -0.04 1.87 1.78 3dacM1 LYS 90 HB3 -0.01 0.04 0.11 -0.04 1.79 1.88 3dacM1 LYS 90 HG2 -0.03 0.06 -0.04 -0.04 1.46 1.41 3dacM1 LYS 90 HG3 -0.01 -0.09 -0.02 -0.04 1.46 1.29 3dacM1 LYS 90 HD2 -0.26 -0.01 -0.02 -0.04 1.69 1.36 3dacM1 LYS 90 HD3 -0.13 0.04 -0.00 -0.04 1.68 1.55 3dacM1 LYS 90 HE2 -0.23 -0.04 -0.01 -0.04 2.99 2.67 3dacM1 LYS 90 HE3 -0.61 -0.01 -0.02 -0.04 2.99 2.31 3dacM1 ASN 91 H 0.08 0.32 -0.46 -0.55 8.53 7.93 3dacM1 ASN 91 HA 0.03 0.15 0.65 -0.75 4.76 4.83 3dacM1 ASN 91 HB2 0.05 0.02 -0.01 -0.04 2.88 2.89 3dacM1 ASN 91 HB3 0.07 -0.09 0.22 -0.04 2.79 2.94 3dacM1 ASN 91 HD21 0.03 0.02 0.06 -0.04 7.03 7.10 3dacM1 ASN 91 HD22 0.04 -0.03 0.07 -0.04 7.74 7.79 3dacM1 PRO 92 HA -0.11 0.11 0.29 -0.51 4.44 4.22 3dacM1 PRO 92 HB2 -0.87 -0.07 0.07 -0.04 2.28 1.37 3dacM1 PRO 92 HB3 -0.16 0.14 0.10 -0.04 2.02 2.06 3dacM1 PRO 92 HG2 -0.04 -0.02 -0.05 -0.04 2.03 1.88 3dacM1 PRO 92 HG3 0.00 0.10 0.02 -0.04 2.03 2.11 3dacM1 PRO 92 HD2 0.03 0.11 -0.09 -0.04 3.68 3.69 3dacM1 PRO 92 HD3 0.02 0.15 -0.42 -0.04 3.65 3.36 3dacM1 SER 93 H -0.04 0.15 -0.36 -0.55 8.46 7.66 3dacM1 SER 93 HA 0.04 -0.02 0.30 -0.75 4.49 4.06 3dacM1 SER 93 HB2 0.05 0.00 0.05 -0.04 3.95 4.02 3dacM1 SER 93 HB3 0.05 0.01 0.07 -0.04 3.93 4.02 3dacM1 PRO 94 HA -0.08 0.09 0.58 -0.51 4.44 4.52 3dacM1 PRO 94 HB2 -0.22 0.04 -0.09 -0.04 2.28 1.96 3dacM1 PRO 94 HB3 -0.07 0.11 0.09 -0.04 2.02 2.11 3dacM1 PRO 94 HG2 -0.10 0.01 0.05 -0.04 2.03 1.95 3dacM1 PRO 94 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 3dacM1 PRO 94 HD2 -0.07 0.21 -0.03 -0.04 3.68 3.75 3dacM1 PRO 94 HD3 -0.03 0.08 0.09 -0.04 3.65 3.75 3dacM1 LEU 95 H -0.41 0.28 -0.20 -0.55 8.37 7.49 3dacM1 LEU 95 HA -0.34 0.06 0.48 -0.75 4.35 3.80 3dacM1 LEU 95 HB2 -0.68 -0.03 0.07 -0.04 1.64 0.95 3dacM1 LEU 95 HB3 -0.56 0.19 0.17 -0.04 1.64 1.40 3dacM1 LEU 95 HG -0.16 -0.03 -0.25 -0.04 1.64 1.17 3dacM1 LEU 95 HD13 -0.19 -0.01 -0.03 -0.04 0.93 0.66 3dacM1 LEU 95 HD23 -0.14 -0.00 -0.04 -0.04 0.89 0.67 3dacM1 TYR 96 H -0.30 0.40 -0.05 -0.55 8.29 7.79 3dacM1 TYR 96 HA -0.05 0.01 0.34 -0.75 4.56 4.11 3dacM1 TYR 96 HB2 -0.04 0.05 0.09 -0.04 3.06 3.13 3dacM1 TYR 96 HB3 -0.03 -0.01 -0.01 -0.04 2.98 2.89 3dacM1 TYR 96 HD2 -0.02 -0.02 -0.10 -0.04 7.15 6.97 3dacM1 TYR 96 HE2 -0.00 -0.00 -0.06 -0.04 6.85 6.74 3dacM1 GLU 97 H 0.02 0.79 -0.04 -0.55 8.60 8.82 3dacM1 GLU 97 HA 0.02 -0.00 0.49 -0.75 4.29 4.05 3dacM1 GLU 97 HB2 -0.02 0.10 0.12 -0.04 2.09 2.25 3dacM1 GLU 97 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.97 3dacM1 MET 98 H -0.06 0.50 -0.26 -0.55 8.47 8.10 3dacM1 MET 98 HA -0.04 0.07 0.46 -0.75 4.52 4.25 3dacM1 MET 98 HB2 -0.10 0.13 0.12 -0.04 2.15 2.26 3dacM1 MET 98 HB3 -0.11 0.09 0.15 -0.04 2.03 2.13 3dacM1 MET 98 HG2 -0.06 0.07 -0.08 -0.04 2.63 2.51 3dacM1 MET 98 HG3 -0.09 -0.08 -0.35 -0.04 2.56 1.99 3dacM1 MET 98 HE3 -0.11 -0.01 -0.08 -0.04 2.10 1.85 3dacM1 LEU 99 H -0.02 0.52 -0.14 -0.55 8.37 8.19 3dacM1 LEU 99 HA -0.03 -0.02 0.37 -0.75 4.35 3.92 3dacM1 LEU 99 HB2 0.05 0.12 0.12 -0.04 1.64 1.90 3dacM1 LEU 99 HB3 0.01 -0.07 -0.03 -0.04 1.64 1.51 3dacM1 LEU 99 HG -0.02 0.22 0.01 -0.04 1.64 1.81 3dacM1 LEU 99 HD13 0.09 -0.03 -0.10 -0.04 0.93 0.84 3dacM1 LEU 99 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.69 3dacM1 LYS 100 H 0.01 0.51 -0.18 -0.55 8.42 8.20 3dacM1 LYS 100 HA -0.00 -0.00 0.45 -0.75 4.32 4.02 3dacM1 LYS 100 HB2 0.00 0.17 0.19 -0.04 1.87 2.20 3dacM1 LYS 100 HB3 -0.00 -0.05 0.03 -0.04 1.79 1.73 3dacM1 LYS 100 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.40 3dacM1 LYS 100 HG3 0.01 0.14 0.07 -0.04 1.46 1.64 3dacM1 ARG 101 H -0.01 0.43 -0.24 -0.55 8.46 8.08 3dacM1 ARG 101 HA -0.01 0.04 0.59 -0.75 4.34 4.21 3dacM1 ARG 101 HB2 -0.03 0.18 0.13 -0.04 1.90 2.14 3dacM1 ARG 101 HB3 -0.02 -0.09 0.06 -0.04 1.80 1.71 3dacM1 ARG 101 HG2 -0.01 -0.08 0.04 -0.04 1.67 1.58 3dacM1 ARG 101 HG3 -0.01 0.17 0.08 -0.04 1.67 1.87 3dacM1 ARG 101 HD2 -0.02 0.05 0.02 -0.04 3.22 3.22 3dacM1 ARG 101 HD3 -0.01 -0.08 0.01 -0.04 3.22 3.10 3dacM1 ASN 102 H -0.03 0.31 -0.33 -0.55 8.53 7.94 3dacM1 ASN 102 HA -0.04 0.15 0.93 -0.75 4.76 5.04 3dacM1 ASN 102 HB2 -0.06 0.15 0.03 -0.04 2.88 2.96 3dacM1 ASN 102 HB3 -0.07 -0.19 0.16 -0.04 2.79 2.65 3dacM1 LEU 103 H -0.02 0.45 -0.07 -0.55 8.37 8.18 3dacM1 LEU 103 HA -0.03 0.09 0.85 -0.75 4.35 4.51 3dacM1 LEU 103 HB2 -0.00 0.12 0.07 -0.04 1.64 1.79 3dacM1 LEU 103 HB3 0.01 -0.08 -0.17 -0.04 1.64 1.36 3dacM1 LEU 103 HG -0.03 0.03 -0.15 -0.04 1.64 1.44 3dacM1 LEU 103 HD13 -0.00 -0.03 -0.12 -0.04 0.93 0.74 3dacM1 LEU 103 HD23 -0.06 0.01 -0.16 -0.04 0.89 0.64 3dacM1 VAL 104 H 0.02 0.62 0.15 -0.55 8.24 8.48 3dacM1 VAL 104 HA 0.03 0.15 0.85 -0.75 4.13 4.40 3dacM1 VAL 104 HB 0.11 0.00 0.16 -0.04 2.12 2.35 3dacM1 VAL 104 HG13 0.05 0.02 -0.10 -0.04 0.97 0.90 3dacM1 VAL 104 HG23 0.03 0.00 -0.05 -0.04 0.95 0.90 3dacM1 ILE 105 H 0.03 0.18 0.12 -0.55 8.25 8.03 3dacM1 ILE 105 HA 0.04 0.11 0.64 -0.75 4.18 4.22 3dacM1 ILE 105 HB 0.02 -0.03 0.13 -0.04 1.89 1.96 3dacM1 ILE 105 HG23 0.02 0.06 -0.06 -0.04 0.93 0.91 3dacM1 LEU 106 H 0.04 0.56 0.21 -0.55 8.37 8.64 3dacM1 LEU 106 HA 0.02 0.15 0.38 -0.75 4.35 4.15 3dacM1 LEU 106 HB2 0.03 -0.00 0.05 -0.04 1.64 1.67 3dacM1 LEU 106 HB3 0.01 -0.01 0.02 -0.04 1.64 1.62 3dacM1 LEU 106 HD13 -0.01 -0.00 -0.09 -0.04 0.93 0.78