============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 5 0.840 -75.114 8.920 -3.855 -99.200 -91.000 HIS 29 0.900 -65.513 20.362 -11.215 -99.200 -91.000 PHE 43 1.000 -94.242 11.200 -16.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hovL1 ALA 25 HA -0.01 -0.13 0.22 -0.75 4.34 3.67 3hovL1 ALA 25 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.40 3hovL1 THR 26 H -0.01 0.01 0.07 -0.55 8.28 7.81 3hovL1 THR 26 HA -0.01 -0.04 0.27 -0.75 4.39 3.85 3hovL1 THR 26 HB -0.02 0.27 0.30 -0.04 4.32 4.82 3hovL1 THR 26 HG23 -0.03 -0.18 0.13 -0.04 1.22 1.10 3hovL1 LEU 27 H -0.04 0.23 0.10 -0.55 8.37 8.12 3hovL1 LEU 27 HA -0.04 0.16 0.25 -0.75 4.35 3.96 3hovL1 LEU 27 HB2 -0.02 -0.18 0.14 -0.04 1.64 1.54 3hovL1 LEU 27 HB3 -0.01 0.26 0.19 -0.04 1.64 2.04 3hovL1 LEU 27 HG -0.01 0.07 -0.19 -0.04 1.64 1.47 3hovL1 LEU 27 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.81 3hovL1 LEU 27 HD23 -0.01 -0.03 -0.38 -0.04 0.89 0.43 3hovL1 LYS 28 H -0.04 0.13 -0.04 -0.55 8.42 7.91 3hovL1 LYS 28 HA -0.11 0.10 0.29 -0.75 4.32 3.85 3hovL1 LYS 28 HB2 -0.29 0.03 -0.31 -0.04 1.87 1.26 3hovL1 LYS 28 HB3 -0.90 -0.06 0.02 -0.04 1.79 0.81 3hovL1 LYS 28 HG2 -0.18 -0.02 0.16 -0.04 1.46 1.38 3hovL1 LYS 28 HG3 -0.18 0.14 0.24 -0.04 1.46 1.62 3hovL1 LYS 28 HD2 -0.67 -0.02 0.03 -0.04 1.69 0.98 3hovL1 LYS 28 HD3 -0.18 -0.04 0.05 -0.04 1.68 1.48 3hovL1 LYS 28 HE2 -0.17 -0.01 0.02 -0.04 2.99 2.80 3hovL1 LYS 28 HE3 -0.36 -0.05 0.03 -0.04 2.99 2.58 3hovL1 TYR 29 H -0.08 0.07 -0.01 -0.55 8.29 7.73 3hovL1 TYR 29 HA 0.00 0.36 0.94 -0.75 4.56 5.11 3hovL1 TYR 29 HB2 0.01 -0.21 0.10 -0.04 3.06 2.91 3hovL1 TYR 29 HB3 0.01 0.10 0.19 -0.04 2.98 3.24 3hovL1 TYR 29 HD2 0.00 0.10 -0.07 -0.04 7.15 7.14 3hovL1 TYR 29 HE2 0.00 0.04 -0.02 -0.04 6.85 6.84 3hovL1 ILE 30 H 0.12 0.46 0.24 -0.55 8.25 8.52 3hovL1 ILE 30 HA 0.06 0.23 0.48 -0.75 4.18 4.20 3hovL1 ILE 30 HB 0.04 -0.14 -0.17 -0.04 1.89 1.59 3hovL1 ILE 30 HG12 0.04 0.10 -0.10 -0.04 1.49 1.49 3hovL1 ILE 30 HG13 0.07 -0.03 -0.84 -0.04 1.21 0.36 3hovL1 ILE 30 HG23 0.02 0.04 -0.12 -0.04 0.93 0.82 3hovL1 ILE 30 HD13 0.03 -0.00 -0.13 -0.04 0.88 0.74 3hovL1 CYS 31 H 0.03 0.08 0.06 -0.55 8.50 8.12 3hovL1 CYS 31 HA 0.02 0.13 0.94 -0.75 4.58 4.92 3hovL1 CYS 31 HB2 0.03 0.15 -0.05 -0.04 2.97 3.06 3hovL1 CYS 31 HB3 0.02 0.02 -0.24 -0.04 2.97 2.73 3hovL1 ALA 32 H -0.02 0.03 0.13 -0.55 8.40 8.00 3hovL1 ALA 32 HA -0.03 0.09 0.30 -0.75 4.34 3.94 3hovL1 ALA 32 HB3 -0.07 0.01 0.09 -0.04 1.41 1.39 3hovL1 GLU 33 H -0.12 -0.01 -0.11 -0.55 8.60 7.82 3hovL1 GLU 33 HA -0.07 0.19 0.60 -0.75 4.29 4.26 3hovL1 GLU 33 HB2 -0.08 -0.11 0.11 -0.04 2.09 1.97 3hovL1 GLU 33 HB3 -0.09 0.08 0.03 -0.04 1.99 1.96 3hovL1 GLU 33 HG2 -0.57 0.04 0.03 -0.04 2.34 1.79 3hovL1 GLU 33 HG3 -0.28 0.06 -0.01 -0.04 2.34 2.06 3hovL1 CYS 34 H -0.01 0.01 -0.06 -0.55 8.50 7.89 3hovL1 CYS 34 HA 0.01 0.16 0.46 -0.75 4.58 4.46 3hovL1 CYS 34 HB2 0.02 0.10 0.12 -0.04 2.97 3.17 3hovL1 CYS 34 HB3 0.03 -0.06 0.09 -0.04 2.97 3.00 3hovL1 SER 35 H -0.01 0.56 -0.77 -0.55 8.46 7.69 3hovL1 SER 35 HA 0.01 0.04 0.31 -0.75 4.49 4.09 3hovL1 SER 35 HB2 0.00 -0.06 0.04 -0.04 3.95 3.89 3hovL1 SER 35 HB3 -0.00 0.08 0.09 -0.04 3.93 4.06 3hovL1 SER 36 H 0.02 -0.17 0.16 -0.55 8.46 7.92 3hovL1 SER 36 HA 0.01 0.09 0.81 -0.75 4.49 4.65 3hovL1 SER 36 HB2 0.02 0.05 0.00 -0.04 3.95 3.98 3hovL1 SER 36 HB3 0.01 0.09 -0.05 -0.04 3.93 3.94 3hovL1 LYS 37 H 0.01 0.15 0.11 -0.55 8.42 8.14 3hovL1 LYS 37 HA 0.03 0.10 0.48 -0.75 4.32 4.17 3hovL1 LYS 37 HB2 0.00 0.07 0.15 -0.04 1.87 2.05 3hovL1 LYS 37 HB3 0.00 0.00 0.10 -0.04 1.79 1.86 3hovL1 LYS 37 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 3hovL1 LYS 37 HG3 0.01 -0.06 0.14 -0.04 1.46 1.51 3hovL1 LYS 37 HD2 0.00 0.06 -0.00 -0.04 1.69 1.71 3hovL1 LYS 37 HD3 0.00 -0.04 0.01 -0.04 1.68 1.62 3hovL1 LYS 37 HE2 0.00 -0.05 0.05 -0.04 2.99 2.95 3hovL1 LYS 37 HE3 0.00 0.03 0.05 -0.04 2.99 3.03 3hovL1 LEU 38 H 0.05 0.22 0.06 -0.55 8.37 8.15 3hovL1 LEU 38 HA 0.02 0.25 0.97 -0.75 4.35 4.83 3hovL1 LEU 38 HB2 0.05 0.09 -0.06 -0.04 1.64 1.67 3hovL1 LEU 38 HB3 0.09 -0.13 0.03 -0.04 1.64 1.59 3hovL1 LEU 38 HG 0.08 -0.11 0.02 -0.04 1.64 1.59 3hovL1 LEU 38 HD13 0.03 0.02 -0.07 -0.04 0.93 0.87 3hovL1 LEU 38 HD23 0.05 -0.02 0.01 -0.04 0.89 0.90 3hovL1 SER 39 H 0.11 0.07 0.05 -0.55 8.46 8.15 3hovL1 SER 39 HA 0.03 0.02 0.36 -0.75 4.49 4.14 3hovL1 SER 39 HB2 -0.27 -0.34 -0.18 -0.04 3.95 3.11 3hovL1 SER 39 HB3 -0.11 0.40 0.31 -0.04 3.93 4.49 3hovL1 LEU 40 H -0.06 0.36 0.23 -0.55 8.37 8.35 3hovL1 LEU 40 HA -0.00 0.06 0.31 -0.75 4.35 3.95 3hovL1 LEU 40 HB2 0.07 -0.04 -0.26 -0.04 1.64 1.37 3hovL1 LEU 40 HB3 0.04 -0.00 0.13 -0.04 1.64 1.77 3hovL1 LEU 40 HG 0.02 0.43 0.25 -0.04 1.64 2.31 3hovL1 LEU 40 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 3hovL1 LEU 40 HD23 0.01 -0.03 0.07 -0.04 0.89 0.90 3hovL1 SER 41 H 0.02 0.15 0.09 -0.55 8.46 8.18 3hovL1 SER 41 HA 0.04 0.20 0.88 -0.75 4.49 4.85 3hovL1 SER 41 HB2 0.01 0.06 0.07 -0.04 3.95 4.05 3hovL1 SER 41 HB3 0.02 -0.15 0.20 -0.04 3.93 3.95 3hovL1 ARG 42 H 0.03 0.08 0.12 -0.55 8.46 8.13 3hovL1 ARG 42 HA 0.03 0.04 0.35 -0.75 4.34 4.01 3hovL1 ARG 42 HB2 0.02 0.02 0.05 -0.04 1.90 1.95 3hovL1 ARG 42 HB3 0.02 -0.01 0.08 -0.04 1.80 1.85 3hovL1 ARG 42 HG2 0.03 0.02 0.08 -0.04 1.67 1.76 3hovL1 ARG 42 HG3 0.02 -0.01 0.11 -0.04 1.67 1.75 3hovL1 ARG 42 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 3hovL1 ARG 42 HD3 0.01 -0.00 0.04 -0.04 3.22 3.23 3hovL1 THR 43 H 0.02 0.10 0.16 -0.55 8.28 8.01 3hovL1 THR 43 HA 0.01 -0.03 0.39 -0.75 4.39 4.00 3hovL1 THR 43 HB 0.01 0.12 0.01 -0.04 4.32 4.42 3hovL1 THR 43 HG23 0.01 -0.00 0.10 -0.04 1.22 1.29 3hovL1 ASP 44 H 0.03 0.22 -0.15 -0.55 8.40 7.95 3hovL1 ASP 44 HA 0.02 0.14 0.78 -0.75 4.63 4.82 3hovL1 ASP 44 HB2 0.04 0.27 0.01 -0.04 2.71 2.99 3hovL1 ASP 44 HB3 0.03 -0.05 0.14 -0.04 2.70 2.78 3hovL1 ALA 45 H 0.02 -0.01 -0.20 -0.55 8.40 7.65 3hovL1 ALA 45 HA 0.01 0.01 0.25 -0.75 4.34 3.86 3hovL1 ALA 45 HB3 0.01 0.06 0.11 -0.04 1.41 1.56 3hovL1 VAL 46 H 0.01 0.08 0.10 -0.55 8.24 7.88 3hovL1 VAL 46 HA 0.01 0.20 0.57 -0.75 4.13 4.16 3hovL1 VAL 46 HB -0.00 -0.04 0.08 -0.04 2.12 2.12 3hovL1 VAL 46 HG13 -0.03 0.03 0.15 -0.04 0.97 1.07 3hovL1 VAL 46 HG23 -0.00 -0.03 -0.26 -0.04 0.95 0.62 3hovL1 ARG 47 H 0.02 0.05 0.03 -0.55 8.46 8.01 3hovL1 ARG 47 HA 0.02 0.28 0.77 -0.75 4.34 4.66 3hovL1 ARG 47 HB2 0.01 -0.10 0.07 -0.04 1.90 1.84 3hovL1 ARG 47 HB3 0.01 0.02 0.06 -0.04 1.80 1.85 3hovL1 ARG 47 HG2 0.01 -0.02 0.15 -0.04 1.67 1.77 3hovL1 ARG 47 HG3 0.01 0.51 0.28 -0.04 1.67 2.43 3hovL1 ARG 47 HD2 0.00 -0.02 0.04 -0.04 3.22 3.21 3hovL1 ARG 47 HD3 -0.00 -0.00 0.06 -0.04 3.22 3.24 3hovL1 CYS 48 H 0.02 0.25 0.07 -0.55 8.50 8.29 3hovL1 CYS 48 HA 0.04 0.19 0.77 -0.75 4.58 4.83 3hovL1 CYS 48 HB2 0.04 0.03 -0.29 -0.04 2.97 2.71 3hovL1 CYS 48 HB3 0.04 0.29 -0.14 -0.04 2.97 3.12 3hovL1 LYS 49 H 0.03 0.21 0.00 -0.55 8.42 8.10 3hovL1 LYS 49 HA 0.02 0.09 0.45 -0.75 4.32 4.12 3hovL1 LYS 49 HB2 0.02 0.01 0.21 -0.04 1.87 2.07 3hovL1 LYS 49 HB3 0.01 0.02 0.10 -0.04 1.79 1.88 3hovL1 LYS 49 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 3hovL1 LYS 49 HG3 0.01 0.06 0.03 -0.04 1.46 1.53 3hovL1 LYS 49 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 3hovL1 LYS 49 HD3 0.02 -0.09 -0.25 -0.04 1.68 1.32 3hovL1 LYS 49 HE2 0.02 0.04 -0.06 -0.04 2.99 2.95 3hovL1 LYS 49 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 3hovL1 ASP 50 H 0.02 0.59 0.05 -0.55 8.40 8.51 3hovL1 ASP 50 HA 0.01 0.01 0.28 -0.75 4.63 4.17 3hovL1 ASP 50 HB2 0.02 0.30 0.46 -0.04 2.71 3.45 3hovL1 ASP 50 HB3 0.02 -0.22 0.21 -0.04 2.70 2.68 3hovL1 CYS 51 H 0.04 0.18 -0.11 -0.55 8.50 8.06 3hovL1 CYS 51 HA 0.03 0.00 0.38 -0.75 4.58 4.24 3hovL1 CYS 51 HB2 0.08 0.04 0.04 -0.04 2.97 3.08 3hovL1 CYS 51 HB3 0.18 -0.09 -0.01 -0.04 2.97 3.00 3hovL1 GLY 52 H -0.03 0.13 0.26 -0.55 8.43 8.24 3hovL1 GLY 52 HA2 -0.00 0.09 0.43 -0.51 4.01 4.02 3hovL1 GLY 52 HA3 -0.05 0.02 0.37 -0.51 4.01 3.83 3hovL1 HIS 53 H -0.13 0.01 -0.16 -0.55 8.41 7.58 3hovL1 HIS 53 HA -0.00 0.00 0.31 -0.75 4.63 4.19 3hovL1 HIS 53 HB2 0.00 -0.02 -0.01 -0.04 3.26 3.20 3hovL1 HIS 53 HB3 -0.00 -0.10 0.10 -0.04 3.20 3.16 3hovL1 HIS 53 HD2 0.00 -0.02 0.03 -0.04 6.97 6.94 3hovL1 HIS 53 HE1 -0.00 0.06 0.01 -0.04 7.75 7.78 3hovL1 ARG 54 H 0.04 0.00 0.01 -0.55 8.46 7.96 3hovL1 ARG 54 HA 0.03 0.26 0.53 -0.75 4.34 4.40 3hovL1 ARG 54 HB2 0.02 -0.05 0.11 -0.04 1.90 1.93 3hovL1 ARG 54 HB3 0.01 0.06 0.18 -0.04 1.80 2.01 3hovL1 ARG 54 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 3hovL1 ARG 54 HG3 0.00 -0.09 -0.04 -0.04 1.67 1.50 3hovL1 ARG 54 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 3hovL1 ARG 54 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 3hovL1 ILE 55 H 0.06 0.12 -0.63 -0.55 8.25 7.25 3hovL1 ILE 55 HA -0.00 0.18 0.65 -0.75 4.18 4.25 3hovL1 ILE 55 HB -0.01 0.05 0.03 -0.04 1.89 1.92 3hovL1 ILE 55 HG12 -0.00 -0.67 0.34 -0.04 1.49 1.11 3hovL1 ILE 55 HG13 -0.04 -0.04 0.14 -0.04 1.21 1.24 3hovL1 ILE 55 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.85 3hovL1 ILE 55 HD13 0.03 0.07 -0.02 -0.04 0.88 0.91 3hovL1 LEU 56 H -0.01 -0.29 0.18 -0.55 8.37 7.71 3hovL1 LEU 56 HA 0.00 0.29 0.77 -0.75 4.35 4.66 3hovL1 LEU 56 HB2 -0.08 0.32 0.38 -0.04 1.64 2.22 3hovL1 LEU 56 HB3 -0.05 -0.08 0.10 -0.04 1.64 1.58 3hovL1 LEU 56 HG 0.01 -0.07 -0.57 -0.04 1.64 0.96 3hovL1 LEU 56 HD13 0.01 0.05 -0.20 -0.04 0.93 0.75 3hovL1 LEU 56 HD23 0.05 -0.08 -0.16 -0.04 0.89 0.66 3hovL1 LEU 57 H 0.01 0.13 0.10 -0.55 8.37 8.06 3hovL1 LEU 57 HA -0.03 0.25 0.69 -0.75 4.35 4.49 3hovL1 LEU 57 HB2 0.02 -0.06 -0.03 -0.04 1.64 1.53 3hovL1 LEU 57 HB3 0.01 -0.09 0.12 -0.04 1.64 1.64 3hovL1 LEU 57 HG -0.01 -0.13 -0.19 -0.04 1.64 1.26 3hovL1 LEU 57 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.83 3hovL1 LEU 57 HD23 -0.01 0.05 -0.06 -0.04 0.89 0.82 3hovL1 LYS 58 H 0.03 0.09 0.08 -0.55 8.42 8.06 3hovL1 LYS 58 HA 0.23 0.32 1.28 -0.75 4.32 5.40 3hovL1 LYS 58 HB2 0.01 -0.03 -0.13 -0.04 1.87 1.68 3hovL1 LYS 58 HB3 0.06 -0.05 0.07 -0.04 1.79 1.82 3hovL1 LYS 58 HG2 0.20 0.21 0.25 -0.04 1.46 2.07 3hovL1 LYS 58 HG3 0.38 -0.01 0.05 -0.04 1.46 1.83 3hovL1 LYS 58 HD2 0.08 -0.04 0.01 -0.04 1.69 1.69 3hovL1 LYS 58 HD3 0.07 -0.04 0.02 -0.04 1.68 1.70 3hovL1 LYS 58 HE2 0.12 0.08 0.06 -0.04 2.99 3.20 3hovL1 LYS 58 HE3 0.23 -0.01 0.02 -0.04 2.99 3.19 3hovL1 ALA 59 H 0.06 -0.10 -0.16 -0.55 8.40 7.66 3hovL1 ALA 59 HA 0.04 -0.16 0.34 -0.75 4.34 3.80 3hovL1 ALA 59 HB3 0.04 0.02 -0.17 -0.04 1.41 1.25 3hovL1 ARG 60 H 0.03 -0.04 0.06 -0.55 8.46 7.95 3hovL1 ARG 60 HA 0.03 -0.02 0.24 -0.75 4.34 3.83 3hovL1 ARG 60 HB2 0.02 -0.09 0.11 -0.04 1.90 1.91 3hovL1 ARG 60 HB3 0.02 0.11 -0.07 -0.04 1.80 1.82 3hovL1 ARG 60 HG2 0.03 -0.23 0.17 -0.04 1.67 1.60 3hovL1 ARG 60 HG3 0.04 -0.04 0.08 -0.04 1.67 1.70 3hovL1 ARG 60 HD2 0.03 -0.05 0.02 -0.04 3.22 3.17 3hovL1 ARG 60 HD3 0.03 0.12 0.00 -0.04 3.22 3.33 3hovL1 THR 61 H 0.03 0.07 0.13 -0.55 8.28 7.96 3hovL1 THR 61 HA 0.02 0.23 0.82 -0.75 4.39 4.70 3hovL1 THR 61 HB 0.02 0.14 -0.10 -0.04 4.32 4.33 3hovL1 THR 61 HG23 0.01 -0.10 0.11 -0.04 1.22 1.20 3hovL1 LYS 62 H 0.01 0.10 0.14 -0.55 8.42 8.12 3hovL1 LYS 62 HA 0.01 0.15 0.52 -0.75 4.32 4.25 3hovL1 LYS 62 HB2 0.00 -0.04 0.13 -0.04 1.87 1.92 3hovL1 LYS 62 HB3 0.00 0.01 0.03 -0.04 1.79 1.79 3hovL1 LYS 62 HG2 0.00 0.05 -0.11 -0.04 1.46 1.35 3hovL1 LYS 62 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 3hovL1 LYS 62 HD2 -0.00 0.00 0.00 -0.04 1.69 1.65 3hovL1 LYS 62 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 3hovL1 LYS 62 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 3hovL1 LYS 62 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 3hovL1 ARG 63 H 0.01 -0.01 0.02 -0.55 8.46 7.92 3hovL1 ARG 63 HA 0.00 0.01 0.34 -0.75 4.34 3.94 3hovL1 ARG 63 HB2 0.00 0.04 0.06 -0.04 1.90 1.96 3hovL1 ARG 63 HB3 -0.00 0.03 0.08 -0.04 1.80 1.87 3hovL1 ARG 63 HG2 0.00 0.01 0.10 -0.04 1.67 1.74 3hovL1 ARG 63 HG3 0.01 -0.13 0.13 -0.04 1.67 1.63 3hovL1 ARG 63 HD2 -0.00 0.01 0.03 -0.04 3.22 3.22 3hovL1 ARG 63 HD3 -0.00 0.03 0.03 -0.04 3.22 3.23 3hovL1 LEU 64 H 0.01 0.04 0.28 -0.55 8.37 8.15 3hovL1 LEU 64 HA 0.04 0.04 0.37 -0.75 4.35 4.05 3hovL1 LEU 64 HB2 0.02 -0.07 0.08 -0.04 1.64 1.63 3hovL1 LEU 64 HB3 0.04 0.04 0.05 -0.04 1.64 1.73 3hovL1 LEU 64 HG 0.02 0.06 0.10 -0.04 1.64 1.78 3hovL1 LEU 64 HD13 0.01 0.01 0.10 -0.04 0.93 1.01 3hovL1 LEU 64 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 3hovL1 VAL 65 H 0.08 0.11 0.19 -0.55 8.24 8.07 3hovL1 VAL 65 HA -0.04 0.17 0.87 -0.75 4.13 4.38 3hovL1 VAL 65 HB -0.15 0.03 -0.03 -0.04 2.12 1.93 3hovL1 VAL 65 HG13 -0.03 0.03 -0.03 -0.04 0.97 0.89 3hovL1 VAL 65 HG23 0.19 -0.00 0.05 -0.04 0.95 1.16 3hovL1 GLN 66 H -0.20 0.18 0.16 -0.55 8.47 8.07 3hovL1 GLN 66 HA 0.14 0.21 0.99 -0.75 4.36 4.94 3hovL1 GLN 66 HB2 -0.01 0.03 -0.11 -0.04 2.15 2.02 3hovL1 GLN 66 HB3 -0.07 -0.02 0.02 -0.04 2.02 1.91 3hovL1 GLN 66 HG2 0.01 0.03 -0.22 -0.04 2.40 2.18 3hovL1 GLN 66 HG3 0.05 0.01 0.05 -0.04 2.39 2.46 3hovL1 GLN 66 HE21 -0.00 -0.01 -0.06 -0.04 6.97 6.86 3hovL1 GLN 66 HE22 0.01 0.00 -0.14 -0.04 7.69 7.52 3hovL1 PHE 67 H 0.26 0.21 0.13 -0.55 8.34 8.39 3hovL1 PHE 67 HA 0.00 0.18 1.04 -0.75 4.62 5.09 3hovL1 PHE 67 HB2 0.00 -0.02 -0.03 -0.04 3.15 3.06 3hovL1 PHE 67 HB3 0.00 0.11 0.02 -0.04 3.06 3.15 3hovL1 PHE 67 HD2 0.00 -0.02 -0.16 -0.04 7.28 7.06 3hovL1 PHE 67 HE2 0.00 0.01 -0.14 -0.04 7.38 7.21 3hovL1 PHE 67 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.19 3hovL1 GLU 68 H 0.09 0.14 0.16 -0.55 8.60 8.45 3hovL1 GLU 68 HA 0.04 0.06 0.46 -0.75 4.29 4.10 3hovL1 GLU 68 HB2 0.05 -0.03 0.05 -0.04 2.09 2.12 3hovL1 GLU 68 HB3 0.03 0.03 0.09 -0.04 1.99 2.10 3hovL1 GLU 68 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 3hovL1 GLU 68 HG3 0.00 0.02 0.07 -0.04 2.34 2.39 3hovL1 ALA 69 H 0.04 0.14 0.10 -0.55 8.40 8.13 3hovL1 ALA 69 HA 0.05 0.24 0.79 -0.75 4.34 4.66 3hovL1 ALA 69 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 3hovL1 ARG 70 H 0.04 0.27 -0.50 -0.55 8.46 7.71 3hovL1 ARG 70 HA 0.01 0.32 0.87 -0.75 4.34 4.79 3hovL1 ARG 70 HB2 0.02 -0.00 -0.02 -0.04 1.90 1.86 3hovL1 ARG 70 HB3 0.01 0.04 0.02 -0.04 1.80 1.83 3hovL1 ARG 70 HG2 0.01 0.03 -0.07 -0.04 1.67 1.59 3hovL1 ARG 70 HG3 0.02 0.13 -0.36 -0.04 1.67 1.42 3hovL1 ARG 70 HD2 0.02 -0.20 -0.25 -0.04 3.22 2.76 3hovL1 ARG 70 HD3 0.02 0.03 -0.08 -0.04 3.22 3.15