============================================================================= 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 74.012 8.942 4.005 -99.200 -91.000 HIS 29 0.900 63.881 19.514 11.594 -99.200 -91.000 PHE 43 1.000 93.405 11.254 16.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hoyL1 ALA 25 HA -0.00 -0.16 0.22 -0.75 4.34 3.64 3hoyL1 ALA 25 HB3 -0.00 -0.02 0.05 -0.04 1.41 1.40 3hoyL1 THR 26 H -0.00 0.00 0.04 -0.55 8.28 7.77 3hoyL1 THR 26 HA -0.01 -0.07 0.39 -0.75 4.39 3.95 3hoyL1 THR 26 HB -0.01 0.15 -0.14 -0.04 4.32 4.28 3hoyL1 THR 26 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.02 3hoyL1 LEU 27 H -0.01 0.24 0.17 -0.55 8.37 8.22 3hoyL1 LEU 27 HA -0.03 0.20 0.57 -0.75 4.35 4.34 3hoyL1 LEU 27 HB2 0.01 -0.08 0.01 -0.04 1.64 1.54 3hoyL1 LEU 27 HB3 0.00 0.13 -0.12 -0.04 1.64 1.60 3hoyL1 LEU 27 HG 0.01 0.06 -0.18 -0.04 1.64 1.48 3hoyL1 LEU 27 HD13 0.02 0.00 -0.12 -0.04 0.93 0.79 3hoyL1 LEU 27 HD23 0.00 -0.04 -0.18 -0.04 0.89 0.63 3hoyL1 LYS 28 H -0.06 -0.07 0.08 -0.55 8.42 7.81 3hoyL1 LYS 28 HA -0.08 0.30 0.93 -0.75 4.32 4.72 3hoyL1 LYS 28 HB2 -0.36 -0.21 0.21 -0.04 1.87 1.47 3hoyL1 LYS 28 HB3 -0.74 0.02 0.06 -0.04 1.79 1.09 3hoyL1 LYS 28 HG2 -0.15 0.06 0.06 -0.04 1.46 1.39 3hoyL1 LYS 28 HG3 -0.12 0.04 -0.30 -0.04 1.46 1.03 3hoyL1 LYS 28 HD2 -0.20 -0.09 0.04 -0.04 1.69 1.41 3hoyL1 LYS 28 HD3 -0.24 0.00 0.04 -0.04 1.68 1.44 3hoyL1 LYS 28 HE2 -0.08 -0.02 0.00 -0.04 2.99 2.85 3hoyL1 LYS 28 HE3 -0.08 0.01 -0.05 -0.04 2.99 2.83 3hoyL1 TYR 29 H -0.02 -0.19 0.20 -0.55 8.29 7.74 3hoyL1 TYR 29 HA 0.01 0.37 0.90 -0.75 4.56 5.08 3hoyL1 TYR 29 HB2 0.01 -0.18 0.11 -0.04 3.06 2.96 3hoyL1 TYR 29 HB3 0.01 0.05 0.22 -0.04 2.98 3.22 3hoyL1 TYR 29 HD2 0.01 0.23 -0.08 -0.04 7.15 7.27 3hoyL1 TYR 29 HE2 0.00 0.03 -0.05 -0.04 6.85 6.80 3hoyL1 ILE 30 H 0.12 0.43 0.22 -0.55 8.25 8.47 3hoyL1 ILE 30 HA 0.06 0.26 0.29 -0.75 4.18 4.04 3hoyL1 ILE 30 HB 0.04 -0.16 -0.21 -0.04 1.89 1.52 3hoyL1 ILE 30 HG12 0.04 0.03 -0.04 -0.04 1.49 1.48 3hoyL1 ILE 30 HG13 0.07 0.10 -0.67 -0.04 1.21 0.67 3hoyL1 ILE 30 HG23 0.02 0.03 -0.18 -0.04 0.93 0.75 3hoyL1 ILE 30 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.73 3hoyL1 CYS 31 H 0.03 0.07 0.03 -0.55 8.50 8.08 3hoyL1 CYS 31 HA 0.02 0.17 0.86 -0.75 4.58 4.88 3hoyL1 CYS 31 HB2 0.04 0.18 -0.06 -0.04 2.97 3.09 3hoyL1 CYS 31 HB3 0.03 -0.01 -0.27 -0.04 2.97 2.69 3hoyL1 ALA 32 H -0.00 0.12 0.14 -0.55 8.40 8.11 3hoyL1 ALA 32 HA -0.02 0.10 0.34 -0.75 4.34 4.00 3hoyL1 ALA 32 HB3 -0.05 -0.00 0.10 -0.04 1.41 1.42 3hoyL1 GLU 33 H -0.05 0.00 -0.12 -0.55 8.60 7.89 3hoyL1 GLU 33 HA -0.05 0.21 0.67 -0.75 4.29 4.36 3hoyL1 GLU 33 HB2 -0.06 -0.09 0.13 -0.04 2.09 2.02 3hoyL1 GLU 33 HB3 -0.04 0.07 -0.02 -0.04 1.99 1.96 3hoyL1 GLU 33 HG2 -0.33 0.02 0.00 -0.04 2.34 1.99 3hoyL1 GLU 33 HG3 -0.14 0.07 -0.01 -0.04 2.34 2.22 3hoyL1 CYS 34 H 0.03 0.05 -0.05 -0.55 8.50 7.98 3hoyL1 CYS 34 HA 0.02 0.17 0.43 -0.75 4.58 4.44 3hoyL1 CYS 34 HB2 0.03 0.09 0.13 -0.04 2.97 3.18 3hoyL1 CYS 34 HB3 0.05 -0.03 0.08 -0.04 2.97 3.02 3hoyL1 SER 35 H 0.01 0.55 -0.71 -0.55 8.46 7.76 3hoyL1 SER 35 HA 0.01 0.03 0.26 -0.75 4.49 4.04 3hoyL1 SER 35 HB2 0.01 -0.06 0.07 -0.04 3.95 3.94 3hoyL1 SER 35 HB3 0.00 0.09 0.08 -0.04 3.93 4.07 3hoyL1 SER 36 H 0.03 -0.15 0.12 -0.55 8.46 7.91 3hoyL1 SER 36 HA 0.02 0.12 0.99 -0.75 4.49 4.87 3hoyL1 SER 36 HB2 0.02 0.05 0.06 -0.04 3.95 4.04 3hoyL1 SER 36 HB3 0.02 0.08 0.02 -0.04 3.93 4.00 3hoyL1 LYS 37 H 0.02 0.14 0.13 -0.55 8.42 8.15 3hoyL1 LYS 37 HA 0.04 0.15 0.42 -0.75 4.32 4.17 3hoyL1 LYS 37 HB2 0.01 0.06 0.07 -0.04 1.87 1.97 3hoyL1 LYS 37 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 3hoyL1 LYS 37 HG2 0.02 -0.02 0.01 -0.04 1.46 1.44 3hoyL1 LYS 37 HG3 0.02 -0.04 0.08 -0.04 1.46 1.48 3hoyL1 LYS 37 HD2 0.01 0.07 -0.04 -0.04 1.69 1.68 3hoyL1 LYS 37 HD3 0.01 0.02 -0.13 -0.04 1.68 1.54 3hoyL1 LYS 37 HE2 0.01 -0.05 -0.07 -0.04 2.99 2.84 3hoyL1 LYS 37 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 3hoyL1 LEU 38 H 0.05 0.01 0.03 -0.55 8.37 7.90 3hoyL1 LEU 38 HA 0.02 0.29 0.98 -0.75 4.35 4.89 3hoyL1 LEU 38 HB2 0.12 -0.16 0.01 -0.04 1.64 1.57 3hoyL1 LEU 38 HB3 0.07 0.02 0.05 -0.04 1.64 1.74 3hoyL1 LEU 38 HG 0.04 0.03 0.02 -0.04 1.64 1.69 3hoyL1 LEU 38 HD13 0.05 -0.01 -0.31 -0.04 0.93 0.63 3hoyL1 LEU 38 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.90 3hoyL1 SER 39 H -0.07 -0.01 0.11 -0.55 8.46 7.95 3hoyL1 SER 39 HA -0.29 -0.10 0.44 -0.75 4.49 3.78 3hoyL1 SER 39 HB2 -0.09 -0.15 0.00 -0.04 3.95 3.68 3hoyL1 SER 39 HB3 -0.06 0.53 0.79 -0.04 3.93 5.15 3hoyL1 LEU 40 H -0.35 0.09 0.09 -0.55 8.37 7.64 3hoyL1 LEU 40 HA -0.04 0.26 0.80 -0.75 4.35 4.61 3hoyL1 LEU 40 HB2 0.06 -0.02 0.04 -0.04 1.64 1.68 3hoyL1 LEU 40 HB3 0.04 -0.05 0.23 -0.04 1.64 1.82 3hoyL1 LEU 40 HG 0.07 -0.25 -0.40 -0.04 1.64 1.02 3hoyL1 LEU 40 HD13 0.15 0.07 -0.01 -0.04 0.93 1.09 3hoyL1 LEU 40 HD23 0.02 0.11 -0.01 -0.04 0.89 0.97 3hoyL1 SER 41 H 0.02 0.41 0.21 -0.55 8.46 8.55 3hoyL1 SER 41 HA 0.01 0.02 0.36 -0.75 4.49 4.12 3hoyL1 SER 41 HB2 -0.00 -0.08 0.16 -0.04 3.95 3.99 3hoyL1 SER 41 HB3 -0.02 0.21 0.23 -0.04 3.93 4.31 3hoyL1 ARG 42 H 0.02 0.11 0.13 -0.55 8.46 8.17 3hoyL1 ARG 42 HA 0.03 0.04 0.39 -0.75 4.34 4.04 3hoyL1 ARG 42 HB2 0.01 0.01 0.13 -0.04 1.90 2.01 3hoyL1 ARG 42 HB3 0.01 0.02 0.04 -0.04 1.80 1.84 3hoyL1 ARG 42 HG2 0.02 0.01 0.06 -0.04 1.67 1.72 3hoyL1 ARG 42 HG3 0.03 -0.02 0.08 -0.04 1.67 1.71 3hoyL1 ARG 42 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 3hoyL1 ARG 42 HD3 0.02 0.02 0.03 -0.04 3.22 3.24 3hoyL1 THR 43 H 0.02 0.11 0.13 -0.55 8.28 7.98 3hoyL1 THR 43 HA 0.01 -0.01 0.43 -0.75 4.39 4.06 3hoyL1 THR 43 HB 0.01 0.39 0.57 -0.04 4.32 5.25 3hoyL1 THR 43 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 3hoyL1 ASP 44 H 0.02 0.38 -0.25 -0.55 8.40 8.00 3hoyL1 ASP 44 HA 0.01 0.07 0.50 -0.75 4.63 4.46 3hoyL1 ASP 44 HB2 0.02 -0.01 0.20 -0.04 2.71 2.88 3hoyL1 ASP 44 HB3 0.01 -0.02 0.08 -0.04 2.70 2.73 3hoyL1 ALA 45 H 0.02 0.21 -0.59 -0.55 8.40 7.48 3hoyL1 ALA 45 HA 0.02 -0.01 0.25 -0.75 4.34 3.84 3hoyL1 ALA 45 HB3 0.01 0.00 -0.02 -0.04 1.41 1.37 3hoyL1 VAL 46 H 0.02 0.09 0.03 -0.55 8.24 7.82 3hoyL1 VAL 46 HA 0.05 0.25 0.89 -0.75 4.13 4.57 3hoyL1 VAL 46 HB 0.00 0.01 0.22 -0.04 2.12 2.32 3hoyL1 VAL 46 HG13 -0.02 0.03 0.08 -0.04 0.97 1.03 3hoyL1 VAL 46 HG23 0.02 -0.02 -0.23 -0.04 0.95 0.68 3hoyL1 ARG 47 H 0.03 0.18 -0.09 -0.55 8.46 8.02 3hoyL1 ARG 47 HA 0.02 0.24 0.88 -0.75 4.34 4.72 3hoyL1 ARG 47 HB2 0.01 -0.01 0.02 -0.04 1.90 1.87 3hoyL1 ARG 47 HB3 0.01 -0.08 0.18 -0.04 1.80 1.87 3hoyL1 ARG 47 HG2 0.01 0.07 0.02 -0.04 1.67 1.72 3hoyL1 ARG 47 HG3 0.01 -0.09 -0.11 -0.04 1.67 1.45 3hoyL1 ARG 47 HD2 -0.00 0.03 0.00 -0.04 3.22 3.20 3hoyL1 ARG 47 HD3 -0.01 -0.05 0.05 -0.04 3.22 3.16 3hoyL1 CYS 48 H 0.02 0.23 0.11 -0.55 8.50 8.31 3hoyL1 CYS 48 HA 0.03 0.20 0.86 -0.75 4.58 4.92 3hoyL1 CYS 48 HB2 0.04 0.01 -0.27 -0.04 2.97 2.71 3hoyL1 CYS 48 HB3 0.04 0.24 -0.11 -0.04 2.97 3.10 3hoyL1 LYS 49 H 0.02 0.20 0.05 -0.55 8.42 8.14 3hoyL1 LYS 49 HA 0.01 0.05 0.49 -0.75 4.32 4.11 3hoyL1 LYS 49 HB2 0.01 0.02 0.17 -0.04 1.87 2.03 3hoyL1 LYS 49 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 3hoyL1 LYS 49 HG2 0.02 0.00 0.11 -0.04 1.46 1.56 3hoyL1 LYS 49 HG3 0.01 0.06 0.04 -0.04 1.46 1.53 3hoyL1 LYS 49 HD2 0.01 0.01 -0.06 -0.04 1.69 1.62 3hoyL1 LYS 49 HD3 0.02 -0.12 -0.24 -0.04 1.68 1.30 3hoyL1 LYS 49 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 3hoyL1 LYS 49 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 3hoyL1 ASP 50 H 0.00 0.27 0.10 -0.55 8.40 8.22 3hoyL1 ASP 50 HA 0.00 0.00 0.31 -0.75 4.63 4.19 3hoyL1 ASP 50 HB2 0.01 0.45 0.63 -0.04 2.71 3.77 3hoyL1 ASP 50 HB3 0.02 -0.33 0.26 -0.04 2.70 2.61 3hoyL1 CYS 51 H 0.02 0.18 -0.09 -0.55 8.50 8.07 3hoyL1 CYS 51 HA -0.07 0.07 0.62 -0.75 4.58 4.45 3hoyL1 CYS 51 HB2 -0.07 -0.06 -0.05 -0.04 2.97 2.75 3hoyL1 CYS 51 HB3 0.02 0.04 0.03 -0.04 2.97 3.02 3hoyL1 GLY 52 H -0.13 0.13 0.15 -0.55 8.43 8.04 3hoyL1 GLY 52 HA2 -0.03 0.09 0.35 -0.51 4.01 3.91 3hoyL1 GLY 52 HA3 -0.08 -0.01 0.36 -0.51 4.01 3.77 3hoyL1 HIS 53 H -0.32 0.07 -0.03 -0.55 8.41 7.58 3hoyL1 HIS 53 HA -0.00 0.02 0.32 -0.75 4.63 4.21 3hoyL1 HIS 53 HB2 0.00 0.10 -0.11 -0.04 3.26 3.21 3hoyL1 HIS 53 HB3 -0.00 -0.08 0.14 -0.04 3.20 3.21 3hoyL1 HIS 53 HD2 0.00 -0.01 -0.05 -0.04 6.97 6.86 3hoyL1 HIS 53 HE1 -0.00 0.05 0.02 -0.04 7.75 7.77 3hoyL1 ARG 54 H 0.05 0.00 -0.17 -0.55 8.46 7.79 3hoyL1 ARG 54 HA 0.03 0.20 0.47 -0.75 4.34 4.28 3hoyL1 ARG 54 HB2 0.01 -0.02 0.13 -0.04 1.90 1.99 3hoyL1 ARG 54 HB3 0.01 0.12 0.17 -0.04 1.80 2.06 3hoyL1 ARG 54 HG2 0.00 0.00 -0.02 -0.04 1.67 1.61 3hoyL1 ARG 54 HG3 0.02 0.00 -0.02 -0.04 1.67 1.63 3hoyL1 ARG 54 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 3hoyL1 ARG 54 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 3hoyL1 ILE 55 H 0.05 0.19 -0.56 -0.55 8.25 7.38 3hoyL1 ILE 55 HA -0.01 0.14 0.59 -0.75 4.18 4.14 3hoyL1 ILE 55 HB -0.02 0.02 0.16 -0.04 1.89 2.01 3hoyL1 ILE 55 HG12 0.01 0.11 0.23 -0.04 1.49 1.79 3hoyL1 ILE 55 HG13 -0.02 -0.09 0.16 -0.04 1.21 1.22 3hoyL1 ILE 55 HG23 -0.01 -0.00 -0.02 -0.04 0.93 0.86 3hoyL1 ILE 55 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 3hoyL1 LEU 56 H -0.02 -0.16 0.13 -0.55 8.37 7.77 3hoyL1 LEU 56 HA -0.01 0.24 0.67 -0.75 4.35 4.49 3hoyL1 LEU 56 HB2 -0.13 0.26 0.59 -0.04 1.64 2.33 3hoyL1 LEU 56 HB3 -0.14 -0.06 0.13 -0.04 1.64 1.52 3hoyL1 LEU 56 HG 0.00 0.06 -0.46 -0.04 1.64 1.20 3hoyL1 LEU 56 HD13 0.04 -0.00 -0.06 -0.04 0.93 0.86 3hoyL1 LEU 56 HD23 0.06 -0.07 -0.19 -0.04 0.89 0.65 3hoyL1 LEU 57 H -0.01 0.25 0.14 -0.55 8.37 8.20 3hoyL1 LEU 57 HA -0.06 0.23 0.74 -0.75 4.35 4.50 3hoyL1 LEU 57 HB2 0.01 -0.05 -0.04 -0.04 1.64 1.51 3hoyL1 LEU 57 HB3 -0.01 -0.05 0.11 -0.04 1.64 1.65 3hoyL1 LEU 57 HG -0.01 -0.05 -0.21 -0.04 1.64 1.32 3hoyL1 LEU 57 HD13 -0.01 0.02 -0.06 -0.04 0.93 0.84 3hoyL1 LEU 57 HD23 -0.03 0.00 -0.39 -0.04 0.89 0.43 3hoyL1 LYS 58 H 0.01 0.09 0.05 -0.55 8.42 8.01 3hoyL1 LYS 58 HA 0.17 0.32 1.30 -0.75 4.32 5.35 3hoyL1 LYS 58 HB2 -0.03 -0.05 -0.16 -0.04 1.87 1.59 3hoyL1 LYS 58 HB3 0.04 -0.02 0.08 -0.04 1.79 1.85 3hoyL1 LYS 58 HG2 0.27 0.27 0.24 -0.04 1.46 2.20 3hoyL1 LYS 58 HG3 0.21 -0.06 0.03 -0.04 1.46 1.60 3hoyL1 LYS 58 HD2 0.07 -0.07 0.02 -0.04 1.69 1.67 3hoyL1 LYS 58 HD3 0.08 0.04 0.09 -0.04 1.68 1.85 3hoyL1 LYS 58 HE2 0.13 0.10 0.11 -0.04 2.99 3.28 3hoyL1 LYS 58 HE3 0.22 -0.05 0.04 -0.04 2.99 3.15 3hoyL1 ALA 59 H 0.06 -0.08 -0.19 -0.55 8.40 7.64 3hoyL1 ALA 59 HA 0.04 -0.15 0.32 -0.75 4.34 3.79 3hoyL1 ALA 59 HB3 0.05 0.04 -0.27 -0.04 1.41 1.19 3hoyL1 ARG 60 H 0.03 -0.02 0.05 -0.55 8.46 7.96 3hoyL1 ARG 60 HA 0.03 -0.01 0.21 -0.75 4.34 3.82 3hoyL1 ARG 60 HB2 0.03 -0.07 0.12 -0.04 1.90 1.94 3hoyL1 ARG 60 HB3 0.03 0.10 -0.03 -0.04 1.80 1.85 3hoyL1 ARG 60 HG2 0.03 -0.29 0.18 -0.04 1.67 1.55 3hoyL1 ARG 60 HG3 0.04 -0.02 0.09 -0.04 1.67 1.74 3hoyL1 ARG 60 HD2 0.03 -0.03 0.03 -0.04 3.22 3.20 3hoyL1 ARG 60 HD3 0.03 0.11 0.02 -0.04 3.22 3.33 3hoyL1 THR 61 H 0.03 0.05 0.12 -0.55 8.28 7.92 3hoyL1 THR 61 HA 0.02 0.25 0.79 -0.75 4.39 4.70 3hoyL1 THR 61 HB 0.01 0.06 -0.19 -0.04 4.32 4.16 3hoyL1 THR 61 HG23 0.01 -0.09 0.11 -0.04 1.22 1.20 3hoyL1 LYS 62 H 0.01 0.11 0.16 -0.55 8.42 8.15 3hoyL1 LYS 62 HA 0.01 0.16 0.60 -0.75 4.32 4.33 3hoyL1 LYS 62 HB2 0.00 -0.02 0.18 -0.04 1.87 1.99 3hoyL1 LYS 62 HB3 0.00 0.01 0.01 -0.04 1.79 1.77 3hoyL1 LYS 62 HG2 0.00 0.00 0.04 -0.04 1.46 1.46 3hoyL1 LYS 62 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 3hoyL1 LYS 62 HD2 0.01 0.04 -0.20 -0.04 1.69 1.49 3hoyL1 LYS 62 HD3 0.00 0.03 0.02 -0.04 1.68 1.70 3hoyL1 LYS 62 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.98 3hoyL1 LYS 62 HE3 0.00 -0.04 0.00 -0.04 2.99 2.92 3hoyL1 ARG 63 H 0.00 0.01 0.03 -0.55 8.46 7.95 3hoyL1 ARG 63 HA -0.00 0.07 0.42 -0.75 4.34 4.08 3hoyL1 ARG 63 HB2 -0.01 0.09 0.05 -0.04 1.90 1.99 3hoyL1 ARG 63 HB3 -0.00 0.00 0.10 -0.04 1.80 1.86 3hoyL1 ARG 63 HG2 0.00 -0.08 0.14 -0.04 1.67 1.69 3hoyL1 ARG 63 HG3 -0.00 -0.02 0.10 -0.04 1.67 1.71 3hoyL1 ARG 63 HD2 -0.01 0.02 0.03 -0.04 3.22 3.22 3hoyL1 ARG 63 HD3 -0.01 0.02 0.04 -0.04 3.22 3.23 3hoyL1 LEU 64 H 0.01 0.22 0.25 -0.55 8.37 8.30 3hoyL1 LEU 64 HA 0.02 -0.02 0.20 -0.75 4.35 3.79 3hoyL1 LEU 64 HB2 0.03 0.02 0.08 -0.04 1.64 1.73 3hoyL1 LEU 64 HB3 0.02 0.06 0.15 -0.04 1.64 1.82 3hoyL1 LEU 64 HG 0.00 -0.04 -0.09 -0.04 1.64 1.47 3hoyL1 LEU 64 HD13 0.03 0.02 -0.05 -0.04 0.93 0.88 3hoyL1 LEU 64 HD23 0.01 -0.01 0.05 -0.04 0.89 0.90 3hoyL1 VAL 65 H 0.02 0.07 0.17 -0.55 8.24 7.95 3hoyL1 VAL 65 HA -0.10 0.12 0.71 -0.75 4.13 4.11 3hoyL1 VAL 65 HB -0.29 0.05 0.01 -0.04 2.12 1.85 3hoyL1 VAL 65 HG13 -0.04 0.01 0.02 -0.04 0.97 0.92 3hoyL1 VAL 65 HG23 0.13 -0.02 0.06 -0.04 0.95 1.09 3hoyL1 GLN 66 H -0.23 0.15 0.19 -0.55 8.47 8.03 3hoyL1 GLN 66 HA -0.03 0.20 0.93 -0.75 4.36 4.71 3hoyL1 GLN 66 HB2 -0.05 0.05 -0.06 -0.04 2.15 2.05 3hoyL1 GLN 66 HB3 -0.11 -0.02 0.06 -0.04 2.02 1.91 3hoyL1 GLN 66 HG2 -0.04 0.01 -0.31 -0.04 2.40 2.02 3hoyL1 GLN 66 HG3 0.01 0.00 0.03 -0.04 2.39 2.39 3hoyL1 GLN 66 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 3hoyL1 GLN 66 HE22 -0.01 -0.02 -0.15 -0.04 7.69 7.46 3hoyL1 PHE 67 H 0.14 0.21 0.15 -0.55 8.34 8.28 3hoyL1 PHE 67 HA 0.00 0.15 1.12 -0.75 4.62 5.14 3hoyL1 PHE 67 HB2 0.00 -0.03 0.05 -0.04 3.15 3.13 3hoyL1 PHE 67 HB3 0.00 0.19 0.04 -0.04 3.06 3.25 3hoyL1 PHE 67 HD2 0.00 -0.00 -0.07 -0.04 7.28 7.17 3hoyL1 PHE 67 HE2 0.00 -0.00 -0.08 -0.04 7.38 7.25 3hoyL1 PHE 67 HZ 0.00 -0.03 -0.06 -0.04 7.32 7.19 3hoyL1 GLU 68 H 0.12 0.10 0.17 -0.55 8.60 8.45 3hoyL1 GLU 68 HA 0.05 0.06 0.43 -0.75 4.29 4.06 3hoyL1 GLU 68 HB2 0.06 -0.06 -0.01 -0.04 2.09 2.03 3hoyL1 GLU 68 HB3 0.03 0.02 0.12 -0.04 1.99 2.12 3hoyL1 GLU 68 HG2 0.03 0.03 0.06 -0.04 2.34 2.41 3hoyL1 GLU 68 HG3 0.03 0.02 0.10 -0.04 2.34 2.45 3hoyL1 ALA 69 H 0.04 0.10 0.09 -0.55 8.40 8.09 3hoyL1 ALA 69 HA 0.04 0.30 0.95 -0.75 4.34 4.89 3hoyL1 ALA 69 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 3hoyL1 ARG 70 H 0.03 0.04 -0.26 -0.55 8.46 7.72 3hoyL1 ARG 70 HA 0.01 0.30 0.76 -0.75 4.34 4.66 3hoyL1 ARG 70 HB2 0.02 0.00 0.04 -0.04 1.90 1.92 3hoyL1 ARG 70 HB3 0.01 0.05 0.04 -0.04 1.80 1.87 3hoyL1 ARG 70 HG2 0.01 0.05 -0.03 -0.04 1.67 1.66 3hoyL1 ARG 70 HG3 0.02 0.04 -0.26 -0.04 1.67 1.42 3hoyL1 ARG 70 HD2 0.02 -0.22 0.01 -0.04 3.22 3.00 3hoyL1 ARG 70 HD3 0.02 0.05 0.01 -0.04 3.22 3.25