============================================================================= 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 3 0.840 75.444 9.353 3.684 -99.200 -91.000 HIS 27 0.900 65.698 20.977 10.818 -99.200 -91.000 PHE 41 1.000 94.461 11.273 15.998 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3howL1 LEU 27 HA 0.03 -0.16 0.12 -0.75 4.35 3.58 3howL1 LEU 27 HB2 0.03 0.02 -0.14 -0.04 1.64 1.51 3howL1 LEU 27 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.57 3howL1 LEU 27 HG 0.02 0.01 0.05 -0.04 1.64 1.67 3howL1 LEU 27 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.87 3howL1 LEU 27 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 3howL1 LYS 28 H 0.08 0.06 -0.12 -0.55 8.42 7.88 3howL1 LYS 28 HA 0.11 0.13 0.33 -0.75 4.32 4.14 3howL1 LYS 28 HB2 0.06 0.09 -0.33 -0.04 1.87 1.65 3howL1 LYS 28 HB3 0.24 -0.15 0.08 -0.04 1.79 1.93 3howL1 LYS 28 HG2 0.18 0.01 0.08 -0.04 1.46 1.69 3howL1 LYS 28 HG3 0.08 0.11 0.16 -0.04 1.46 1.77 3howL1 LYS 28 HD2 0.24 -0.04 0.03 -0.04 1.69 1.89 3howL1 LYS 28 HD3 0.11 -0.03 0.04 -0.04 1.68 1.76 3howL1 LYS 28 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 3howL1 LYS 28 HE3 -0.04 -0.03 -0.00 -0.04 2.99 2.88 3howL1 TYR 29 H 0.26 0.05 0.06 -0.55 8.29 8.12 3howL1 TYR 29 HA 0.00 0.28 0.65 -0.75 4.56 4.74 3howL1 TYR 29 HB2 0.01 -0.24 0.11 -0.04 3.06 2.89 3howL1 TYR 29 HB3 0.01 0.06 0.14 -0.04 2.98 3.14 3howL1 TYR 29 HD2 0.01 -0.13 -0.20 -0.04 7.15 6.79 3howL1 TYR 29 HE2 0.00 0.01 -0.02 -0.04 6.85 6.81 3howL1 ILE 30 H 0.10 0.35 0.08 -0.55 8.25 8.23 3howL1 ILE 30 HA 0.06 0.21 0.44 -0.75 4.18 4.14 3howL1 ILE 30 HB 0.01 -0.13 -0.15 -0.04 1.89 1.58 3howL1 ILE 30 HG12 0.04 0.09 -0.11 -0.04 1.49 1.47 3howL1 ILE 30 HG13 0.04 -0.01 -0.87 -0.04 1.21 0.33 3howL1 ILE 30 HG23 0.02 0.06 -0.07 -0.04 0.93 0.90 3howL1 ILE 30 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.75 3howL1 CYS 31 H 0.03 0.14 0.03 -0.55 8.50 8.14 3howL1 CYS 31 HA 0.03 0.12 0.84 -0.75 4.58 4.82 3howL1 CYS 31 HB2 0.04 0.13 -0.04 -0.04 2.97 3.05 3howL1 CYS 31 HB3 0.02 0.06 -0.08 -0.04 2.97 2.92 3howL1 ALA 32 H 0.00 0.07 0.13 -0.55 8.40 8.05 3howL1 ALA 32 HA -0.02 0.10 0.33 -0.75 4.34 3.99 3howL1 ALA 32 HB3 -0.04 0.01 0.09 -0.04 1.41 1.42 3howL1 GLU 33 H -0.07 -0.01 -0.11 -0.55 8.60 7.87 3howL1 GLU 33 HA -0.06 0.21 0.64 -0.75 4.29 4.33 3howL1 GLU 33 HB2 -0.07 -0.15 0.14 -0.04 2.09 1.97 3howL1 GLU 33 HB3 -0.07 0.08 0.03 -0.04 1.99 1.98 3howL1 GLU 33 HG2 -0.32 0.05 0.02 -0.04 2.34 2.05 3howL1 GLU 33 HG3 -0.22 0.04 -0.03 -0.04 2.34 2.09 3howL1 CYS 34 H -0.01 0.03 -0.04 -0.55 8.50 7.94 3howL1 CYS 34 HA -0.00 0.17 0.47 -0.75 4.58 4.47 3howL1 CYS 34 HB2 0.01 0.10 0.09 -0.04 2.97 3.13 3howL1 CYS 34 HB3 0.02 -0.04 0.10 -0.04 2.97 3.00 3howL1 SER 35 H -0.01 0.64 -0.25 -0.55 8.46 8.30 3howL1 SER 35 HA 0.01 0.03 0.29 -0.75 4.49 4.06 3howL1 SER 35 HB2 0.00 -0.07 0.06 -0.04 3.95 3.91 3howL1 SER 35 HB3 -0.00 0.11 0.10 -0.04 3.93 4.09 3howL1 SER 36 H 0.02 -0.07 0.20 -0.55 8.46 8.05 3howL1 SER 36 HA 0.01 0.11 0.93 -0.75 4.49 4.79 3howL1 SER 36 HB2 0.01 0.06 0.05 -0.04 3.95 4.03 3howL1 SER 36 HB3 0.01 0.03 -0.12 -0.04 3.93 3.81 3howL1 LYS 37 H 0.02 0.12 0.07 -0.55 8.42 8.08 3howL1 LYS 37 HA 0.04 0.06 0.41 -0.75 4.32 4.07 3howL1 LYS 37 HB2 0.02 0.05 0.08 -0.04 1.87 1.97 3howL1 LYS 37 HB3 0.03 0.03 0.06 -0.04 1.79 1.86 3howL1 LYS 37 HG2 0.02 -0.03 0.06 -0.04 1.46 1.46 3howL1 LYS 37 HG3 0.01 -0.03 0.12 -0.04 1.46 1.52 3howL1 LYS 37 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 3howL1 LYS 37 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3howL1 LYS 37 HE2 0.01 -0.03 0.02 -0.04 2.99 2.96 3howL1 LYS 37 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 3howL1 LEU 38 H 0.06 0.23 0.06 -0.55 8.37 8.18 3howL1 LEU 38 HA 0.01 0.22 0.96 -0.75 4.35 4.79 3howL1 LEU 38 HB2 0.03 0.11 -0.05 -0.04 1.64 1.68 3howL1 LEU 38 HB3 0.06 -0.16 -0.07 -0.04 1.64 1.43 3howL1 LEU 38 HG -0.00 -0.20 -0.02 -0.04 1.64 1.38 3howL1 LEU 38 HD13 -0.02 0.05 -0.14 -0.04 0.93 0.77 3howL1 LEU 38 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 3howL1 SER 39 H 0.01 0.02 0.04 -0.55 8.46 7.99 3howL1 SER 39 HA -0.36 -0.02 0.37 -0.75 4.49 3.73 3howL1 SER 39 HB2 -0.01 -0.31 -0.16 -0.04 3.95 3.43 3howL1 SER 39 HB3 -0.04 0.46 0.20 -0.04 3.93 4.50 3howL1 LEU 40 H -0.35 0.33 0.23 -0.55 8.37 8.03 3howL1 LEU 40 HA -0.10 0.06 0.28 -0.75 4.35 3.84 3howL1 LEU 40 HB2 -0.13 -0.02 -0.39 -0.04 1.64 1.05 3howL1 LEU 40 HB3 -0.10 0.03 0.11 -0.04 1.64 1.64 3howL1 LEU 40 HG -0.06 0.21 0.24 -0.04 1.64 1.99 3howL1 LEU 40 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 3howL1 LEU 40 HD23 -0.04 -0.03 0.06 -0.04 0.89 0.84 3howL1 SER 41 H -0.07 0.18 0.08 -0.55 8.46 8.10 3howL1 SER 41 HA -0.08 0.20 0.83 -0.75 4.49 4.68 3howL1 SER 41 HB2 -0.04 0.06 0.03 -0.04 3.95 3.96 3howL1 SER 41 HB3 -0.03 -0.17 0.20 -0.04 3.93 3.89 3howL1 ARG 42 H -0.02 0.10 0.12 -0.55 8.46 8.11 3howL1 ARG 42 HA -0.01 0.02 0.42 -0.75 4.34 4.01 3howL1 ARG 42 HB2 -0.01 0.01 0.12 -0.04 1.90 1.98 3howL1 ARG 42 HB3 -0.00 0.02 0.01 -0.04 1.80 1.79 3howL1 ARG 42 HG2 0.01 0.02 0.06 -0.04 1.67 1.71 3howL1 ARG 42 HG3 -0.00 -0.03 0.10 -0.04 1.67 1.70 3howL1 ARG 42 HD2 0.00 0.00 0.04 -0.04 3.22 3.23 3howL1 ARG 42 HD3 0.00 0.01 0.03 -0.04 3.22 3.21 3howL1 THR 43 H -0.00 0.11 0.18 -0.55 8.28 8.02 3howL1 THR 43 HA -0.00 -0.03 0.40 -0.75 4.39 4.00 3howL1 THR 43 HB -0.01 0.15 0.12 -0.04 4.32 4.54 3howL1 THR 43 HG23 -0.00 -0.01 0.10 -0.04 1.22 1.27 3howL1 ASP 44 H -0.01 0.25 -0.05 -0.55 8.40 8.04 3howL1 ASP 44 HA -0.01 0.14 0.74 -0.75 4.63 4.74 3howL1 ASP 44 HB2 -0.04 0.20 0.03 -0.04 2.71 2.86 3howL1 ASP 44 HB3 -0.03 -0.02 0.16 -0.04 2.70 2.77 3howL1 ALA 45 H -0.00 -0.01 -0.20 -0.55 8.40 7.63 3howL1 ALA 45 HA 0.00 0.01 0.27 -0.75 4.34 3.87 3howL1 ALA 45 HB3 -0.00 0.06 0.08 -0.04 1.41 1.51 3howL1 VAL 46 H 0.01 0.07 0.10 -0.55 8.24 7.88 3howL1 VAL 46 HA 0.03 0.21 0.60 -0.75 4.13 4.22 3howL1 VAL 46 HB 0.03 -0.04 0.08 -0.04 2.12 2.14 3howL1 VAL 46 HG13 0.06 0.02 0.11 -0.04 0.97 1.12 3howL1 VAL 46 HG23 0.03 -0.03 -0.27 -0.04 0.95 0.64 3howL1 ARG 47 H 0.01 0.12 0.07 -0.55 8.46 8.12 3howL1 ARG 47 HA 0.03 0.28 0.96 -0.75 4.34 4.85 3howL1 ARG 47 HB2 0.01 -0.04 0.06 -0.04 1.90 1.88 3howL1 ARG 47 HB3 0.02 0.08 0.12 -0.04 1.80 1.97 3howL1 ARG 47 HG2 0.01 0.15 0.01 -0.04 1.67 1.81 3howL1 ARG 47 HG3 0.01 -0.16 -0.05 -0.04 1.67 1.43 3howL1 ARG 47 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 3howL1 ARG 47 HD3 0.00 -0.05 0.11 -0.04 3.22 3.24 3howL1 CYS 48 H 0.03 0.31 0.06 -0.55 8.50 8.36 3howL1 CYS 48 HA 0.03 0.17 0.64 -0.75 4.58 4.66 3howL1 CYS 48 HB2 0.05 -0.03 -0.04 -0.04 2.97 2.91 3howL1 CYS 48 HB3 0.04 0.31 -0.03 -0.04 2.97 3.25 3howL1 LYS 49 H 0.02 0.20 0.02 -0.55 8.42 8.10 3howL1 LYS 49 HA 0.01 0.11 0.51 -0.75 4.32 4.20 3howL1 LYS 49 HB2 0.01 0.01 0.23 -0.04 1.87 2.08 3howL1 LYS 49 HB3 0.01 0.01 0.09 -0.04 1.79 1.85 3howL1 LYS 49 HG2 0.01 -0.01 0.07 -0.04 1.46 1.48 3howL1 LYS 49 HG3 0.00 0.05 0.04 -0.04 1.46 1.51 3howL1 LYS 49 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.57 3howL1 LYS 49 HD3 0.00 -0.03 -0.29 -0.04 1.68 1.32 3howL1 LYS 49 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.94 3howL1 LYS 49 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 3howL1 ASP 50 H 0.01 0.49 -0.19 -0.55 8.40 8.17 3howL1 ASP 50 HA 0.01 0.02 0.27 -0.75 4.63 4.18 3howL1 ASP 50 HB2 0.01 0.64 0.87 -0.04 2.71 4.19 3howL1 ASP 50 HB3 0.02 -0.31 0.09 -0.04 2.70 2.45 3howL1 CYS 51 H 0.03 0.17 -0.10 -0.55 8.50 8.06 3howL1 CYS 51 HA 0.05 0.03 0.42 -0.75 4.58 4.34 3howL1 CYS 51 HB2 0.07 0.01 0.10 -0.04 2.97 3.11 3howL1 CYS 51 HB3 0.16 -0.06 0.03 -0.04 2.97 3.05 3howL1 GLY 52 H 0.01 0.16 0.26 -0.55 8.43 8.32 3howL1 GLY 52 HA2 0.01 0.12 0.39 -0.51 4.01 4.02 3howL1 GLY 52 HA3 -0.02 0.02 0.36 -0.51 4.01 3.86 3howL1 HIS 53 H -0.02 0.01 -0.17 -0.55 8.41 7.68 3howL1 HIS 53 HA 0.01 0.00 0.32 -0.75 4.63 4.21 3howL1 HIS 53 HB2 0.01 -0.04 0.02 -0.04 3.26 3.21 3howL1 HIS 53 HB3 0.01 -0.08 0.10 -0.04 3.20 3.18 3howL1 HIS 53 HD2 0.00 -0.03 0.04 -0.04 6.97 6.94 3howL1 HIS 53 HE1 0.00 0.05 0.01 -0.04 7.75 7.77 3howL1 ARG 54 H 0.04 0.02 0.07 -0.55 8.46 8.03 3howL1 ARG 54 HA 0.05 0.25 0.56 -0.75 4.34 4.44 3howL1 ARG 54 HB2 0.03 -0.03 0.20 -0.04 1.90 2.06 3howL1 ARG 54 HB3 0.03 0.07 0.17 -0.04 1.80 2.03 3howL1 ARG 54 HG2 0.00 0.07 0.01 -0.04 1.67 1.72 3howL1 ARG 54 HG3 -0.00 -0.18 0.07 -0.04 1.67 1.52 3howL1 ARG 54 HD2 0.01 0.01 0.03 -0.04 3.22 3.22 3howL1 ARG 54 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 3howL1 ILE 55 H 0.08 0.28 -0.24 -0.55 8.25 7.82 3howL1 ILE 55 HA 0.04 0.21 0.80 -0.75 4.18 4.47 3howL1 ILE 55 HB 0.01 0.05 0.05 -0.04 1.89 1.97 3howL1 ILE 55 HG12 0.03 -0.17 0.32 -0.04 1.49 1.64 3howL1 ILE 55 HG13 -0.00 -0.07 0.15 -0.04 1.21 1.25 3howL1 ILE 55 HG23 0.04 -0.00 -0.07 -0.04 0.93 0.86 3howL1 ILE 55 HD13 0.06 0.02 -0.05 -0.04 0.88 0.86 3howL1 LEU 56 H 0.03 -0.25 0.17 -0.55 8.37 7.77 3howL1 LEU 56 HA 0.04 0.28 0.69 -0.75 4.35 4.60 3howL1 LEU 56 HB2 0.09 0.29 0.44 -0.04 1.64 2.42 3howL1 LEU 56 HB3 0.15 -0.08 0.09 -0.04 1.64 1.75 3howL1 LEU 56 HG 0.07 -0.10 -0.65 -0.04 1.64 0.92 3howL1 LEU 56 HD13 0.11 0.00 -0.28 -0.04 0.93 0.73 3howL1 LEU 56 HD23 0.08 -0.08 -0.16 -0.04 0.89 0.68 3howL1 LEU 57 H 0.00 0.05 0.00 -0.55 8.37 7.87 3howL1 LEU 57 HA -0.07 0.25 0.64 -0.75 4.35 4.41 3howL1 LEU 57 HB2 -0.03 -0.06 0.04 -0.04 1.64 1.55 3howL1 LEU 57 HB3 -0.04 -0.01 0.13 -0.04 1.64 1.68 3howL1 LEU 57 HG -0.01 -0.15 -0.19 -0.04 1.64 1.25 3howL1 LEU 57 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.83 3howL1 LEU 57 HD23 -0.02 0.06 -0.21 -0.04 0.89 0.68 3howL1 LYS 58 H -0.08 0.05 0.09 -0.55 8.42 7.92 3howL1 LYS 58 HA -0.19 0.13 0.70 -0.75 4.32 4.20 3howL1 LYS 58 HB2 -0.30 -0.00 -0.36 -0.04 1.87 1.17 3howL1 LYS 58 HB3 -0.14 -0.02 0.03 -0.04 1.79 1.62 3howL1 LYS 58 HG2 -0.15 0.17 0.18 -0.04 1.46 1.62 3howL1 LYS 58 HG3 -0.71 -0.02 0.05 -0.04 1.46 0.74 3howL1 LYS 58 HD2 -0.19 -0.04 -0.00 -0.04 1.69 1.42 3howL1 LYS 58 HD3 -0.10 -0.02 0.03 -0.04 1.68 1.55 3howL1 LYS 58 HE2 -0.00 0.08 0.05 -0.04 2.99 3.08 3howL1 LYS 58 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 3howL1 ALA 59 H -0.02 -0.15 0.02 -0.55 8.40 7.70 3howL1 ALA 59 HA -0.00 -0.15 0.38 -0.75 4.34 3.81 3howL1 ALA 59 HB3 0.02 0.05 -0.11 -0.04 1.41 1.33 3howL1 ARG 60 H 0.00 -0.03 0.08 -0.55 8.46 7.97 3howL1 ARG 60 HA 0.01 0.01 0.23 -0.75 4.34 3.83 3howL1 ARG 60 HB2 0.01 -0.07 0.14 -0.04 1.90 1.93 3howL1 ARG 60 HB3 0.01 0.08 -0.03 -0.04 1.80 1.82 3howL1 ARG 60 HG2 0.02 -0.40 0.22 -0.04 1.67 1.47 3howL1 ARG 60 HG3 0.02 -0.02 0.08 -0.04 1.67 1.71 3howL1 ARG 60 HD2 0.02 -0.05 0.02 -0.04 3.22 3.17 3howL1 ARG 60 HD3 0.03 0.17 0.02 -0.04 3.22 3.40 3howL1 THR 61 H 0.02 0.10 0.15 -0.55 8.28 8.00 3howL1 THR 61 HA 0.01 0.26 0.89 -0.75 4.39 4.79 3howL1 THR 61 HB 0.01 0.13 -0.04 -0.04 4.32 4.38 3howL1 THR 61 HG23 0.01 -0.11 0.11 -0.04 1.22 1.19 3howL1 LYS 62 H 0.01 0.15 0.14 -0.55 8.42 8.17 3howL1 LYS 62 HA 0.02 0.14 0.52 -0.75 4.32 4.24 3howL1 LYS 62 HB2 0.01 -0.02 0.10 -0.04 1.87 1.93 3howL1 LYS 62 HB3 0.01 -0.00 0.06 -0.04 1.79 1.82 3howL1 LYS 62 HG2 0.01 0.02 -0.09 -0.04 1.46 1.36 3howL1 LYS 62 HG3 0.02 0.04 -0.02 -0.04 1.46 1.46 3howL1 LYS 62 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 3howL1 LYS 62 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 3howL1 LYS 62 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 3howL1 LYS 62 HE3 0.02 0.07 -0.04 -0.04 2.99 3.00 3howL1 ARG 63 H 0.01 -0.00 -0.09 -0.55 8.46 7.83 3howL1 ARG 63 HA 0.01 0.03 0.41 -0.75 4.34 4.03 3howL1 ARG 63 HB2 0.00 0.03 0.07 -0.04 1.90 1.96 3howL1 ARG 63 HB3 0.00 0.03 0.06 -0.04 1.80 1.86 3howL1 ARG 63 HG2 0.00 0.01 0.06 -0.04 1.67 1.71 3howL1 ARG 63 HG3 0.01 -0.13 0.12 -0.04 1.67 1.63 3howL1 ARG 63 HD2 -0.00 0.02 0.03 -0.04 3.22 3.22 3howL1 ARG 63 HD3 -0.00 0.02 0.03 -0.04 3.22 3.22 3howL1 LEU 64 H 0.01 0.11 0.25 -0.55 8.37 8.19 3howL1 LEU 64 HA 0.04 0.04 0.32 -0.75 4.35 3.99 3howL1 LEU 64 HB2 0.02 -0.05 -0.01 -0.04 1.64 1.57 3howL1 LEU 64 HB3 0.04 0.01 0.08 -0.04 1.64 1.72 3howL1 LEU 64 HG 0.01 -0.03 0.16 -0.04 1.64 1.74 3howL1 LEU 64 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 3howL1 LEU 64 HD23 0.02 0.05 0.06 -0.04 0.89 0.98 3howL1 VAL 65 H 0.08 0.14 0.18 -0.55 8.24 8.09 3howL1 VAL 65 HA -0.04 0.17 0.99 -0.75 4.13 4.50 3howL1 VAL 65 HB -0.21 0.06 -0.04 -0.04 2.12 1.89 3howL1 VAL 65 HG13 -0.04 0.03 -0.04 -0.04 0.97 0.87 3howL1 VAL 65 HG23 0.20 -0.01 0.07 -0.04 0.95 1.17 3howL1 GLN 66 H -0.14 0.14 0.15 -0.55 8.47 8.08 3howL1 GLN 66 HA 0.10 0.14 0.70 -0.75 4.36 4.55 3howL1 GLN 66 HB2 -0.02 0.01 0.01 -0.04 2.15 2.11 3howL1 GLN 66 HB3 -0.08 -0.01 0.02 -0.04 2.02 1.91 3howL1 GLN 66 HG2 0.01 0.01 -0.09 -0.04 2.40 2.29 3howL1 GLN 66 HG3 0.04 0.02 0.03 -0.04 2.39 2.44 3howL1 GLN 66 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 3howL1 GLN 66 HE22 -0.00 -0.01 -0.09 -0.04 7.69 7.55 3howL1 PHE 67 H 0.21 0.22 0.15 -0.55 8.34 8.37 3howL1 PHE 67 HA -0.00 0.14 0.89 -0.75 4.62 4.90 3howL1 PHE 67 HB2 -0.00 -0.03 0.00 -0.04 3.15 3.08 3howL1 PHE 67 HB3 -0.00 0.13 -0.01 -0.04 3.06 3.14 3howL1 PHE 67 HD2 -0.00 -0.02 -0.17 -0.04 7.28 7.05 3howL1 PHE 67 HE2 -0.00 0.00 -0.09 -0.04 7.38 7.25 3howL1 PHE 67 HZ -0.00 -0.03 -0.05 -0.04 7.32 7.19 3howL1 GLU 68 H 0.08 0.13 0.14 -0.55 8.60 8.41 3howL1 GLU 68 HA 0.05 0.05 0.46 -0.75 4.29 4.09 3howL1 GLU 68 HB2 0.02 0.02 0.11 -0.04 2.09 2.20 3howL1 GLU 68 HB3 0.05 0.02 0.12 -0.04 1.99 2.14 3howL1 GLU 68 HG2 0.02 0.02 -0.04 -0.04 2.34 2.30 3howL1 GLU 68 HG3 0.03 -0.03 -0.11 -0.04 2.34 2.19 3howL1 ALA 69 H 0.04 0.12 0.09 -0.55 8.40 8.10 3howL1 ALA 69 HA 0.04 0.24 0.82 -0.75 4.34 4.68 3howL1 ALA 69 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 3howL1 ARG 70 H 0.04 0.39 -0.38 -0.55 8.46 7.95 3howL1 ARG 70 HA 0.01 0.21 0.52 -0.75 4.34 4.33 3howL1 ARG 70 HB2 0.02 0.00 -0.03 -0.04 1.90 1.85 3howL1 ARG 70 HB3 0.01 0.04 0.02 -0.04 1.80 1.84 3howL1 ARG 70 HG2 0.01 0.23 -0.43 -0.04 1.67 1.44 3howL1 ARG 70 HG3 0.02 -0.20 -0.51 -0.04 1.67 0.94 3howL1 ARG 70 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.12 3howL1 ARG 70 HD3 0.01 0.03 -0.06 -0.04 3.22 3.17