============================================================================= 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 -0.723 29.283 8.990 -99.200 -91.000 HIS 29 0.900 -3.771 40.704 20.618 -99.200 -91.000 PHE 43 1.000 -13.439 10.558 14.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r9tL1 ALA 25 HA -0.00 -0.02 0.08 -0.75 4.34 3.65 1r9tL1 ALA 25 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.40 1r9tL1 THR 26 H -0.00 0.11 0.03 -0.55 8.28 7.87 1r9tL1 THR 26 HA -0.00 -0.04 0.29 -0.75 4.39 3.88 1r9tL1 THR 26 HB 0.00 0.00 0.13 -0.04 4.32 4.41 1r9tL1 THR 26 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 1r9tL1 LEU 27 H -0.01 0.08 0.14 -0.55 8.37 8.03 1r9tL1 LEU 27 HA 0.01 0.18 0.74 -0.75 4.35 4.53 1r9tL1 LEU 27 HB2 -0.01 0.03 0.10 -0.04 1.64 1.72 1r9tL1 LEU 27 HB3 -0.00 0.05 -0.10 -0.04 1.64 1.55 1r9tL1 LEU 27 HG -0.03 -0.01 -0.03 -0.04 1.64 1.53 1r9tL1 LEU 27 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 1r9tL1 LEU 27 HD23 -0.01 0.00 0.00 -0.04 0.89 0.84 1r9tL1 LYS 28 H 0.01 0.28 0.24 -0.55 8.42 8.39 1r9tL1 LYS 28 HA -0.16 0.17 0.90 -0.75 4.32 4.48 1r9tL1 LYS 28 HB2 0.14 -0.18 -0.08 -0.04 1.87 1.71 1r9tL1 LYS 28 HB3 0.26 -0.05 -0.02 -0.04 1.79 1.94 1r9tL1 LYS 28 HG2 -0.01 0.47 0.18 -0.04 1.46 2.07 1r9tL1 LYS 28 HG3 0.05 -0.10 -0.24 -0.04 1.46 1.13 1r9tL1 LYS 28 HD2 0.07 -0.05 -0.05 -0.04 1.69 1.61 1r9tL1 LYS 28 HD3 0.16 -0.01 0.00 -0.04 1.68 1.79 1r9tL1 LYS 28 HE2 -0.02 0.10 0.10 -0.04 2.99 3.13 1r9tL1 LYS 28 HE3 0.02 -0.05 0.02 -0.04 2.99 2.94 1r9tL1 TYR 29 H 0.17 0.45 -0.03 -0.55 8.29 8.33 1r9tL1 TYR 29 HA 0.01 0.38 0.62 -0.75 4.56 4.82 1r9tL1 TYR 29 HB2 0.01 -0.16 -0.13 -0.04 3.06 2.73 1r9tL1 TYR 29 HB3 0.01 -0.11 0.09 -0.04 2.98 2.93 1r9tL1 TYR 29 HD2 0.01 -0.16 -0.33 -0.04 7.15 6.63 1r9tL1 TYR 29 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.77 1r9tL1 ILE 30 H 0.15 0.19 0.15 -0.55 8.25 8.18 1r9tL1 ILE 30 HA 0.05 0.28 0.61 -0.75 4.18 4.36 1r9tL1 ILE 30 HB 0.04 -0.10 0.02 -0.04 1.89 1.82 1r9tL1 ILE 30 HG12 0.01 0.03 0.02 -0.04 1.49 1.51 1r9tL1 ILE 30 HG13 0.01 0.12 -1.07 -0.04 1.21 0.23 1r9tL1 ILE 30 HG23 0.02 0.12 -0.23 -0.04 0.93 0.80 1r9tL1 ILE 30 HD13 -0.00 -0.05 -0.16 -0.04 0.88 0.62 1r9tL1 CYS 31 H 0.04 0.07 0.21 -0.55 8.50 8.27 1r9tL1 CYS 31 HA 0.06 0.19 1.13 -0.75 4.58 5.20 1r9tL1 CYS 31 HB2 0.05 0.14 0.15 -0.04 2.97 3.26 1r9tL1 CYS 31 HB3 0.04 0.02 0.07 -0.04 2.97 3.07 1r9tL1 ALA 32 H 0.04 0.02 0.28 -0.55 8.40 8.18 1r9tL1 ALA 32 HA 0.02 0.22 0.35 -0.75 4.34 4.18 1r9tL1 ALA 32 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1r9tL1 GLU 33 H 0.02 -0.08 0.10 -0.55 8.60 8.09 1r9tL1 GLU 33 HA -0.02 0.19 0.36 -0.75 4.29 4.06 1r9tL1 GLU 33 HB2 0.01 -0.11 0.20 -0.04 2.09 2.15 1r9tL1 GLU 33 HB3 -0.00 0.05 0.08 -0.04 1.99 2.08 1r9tL1 GLU 33 HG2 -0.12 0.06 0.03 -0.04 2.34 2.28 1r9tL1 GLU 33 HG3 -0.22 -0.05 0.08 -0.04 2.34 2.11 1r9tL1 CYS 34 H 0.02 -0.14 -0.00 -0.55 8.50 7.83 1r9tL1 CYS 34 HA 0.01 0.20 0.58 -0.75 4.58 4.62 1r9tL1 CYS 34 HB2 0.02 0.11 -0.03 -0.04 2.97 3.02 1r9tL1 CYS 34 HB3 0.03 -0.05 0.04 -0.04 2.97 2.94 1r9tL1 SER 35 H 0.02 -0.21 0.03 -0.55 8.46 7.76 1r9tL1 SER 35 HA 0.02 0.18 0.11 -0.75 4.49 4.05 1r9tL1 SER 35 HB2 0.01 0.38 0.40 -0.04 3.95 4.70 1r9tL1 SER 35 HB3 0.01 -0.05 0.17 -0.04 3.93 4.02 1r9tL1 SER 36 H 0.03 -0.18 0.14 -0.55 8.46 7.90 1r9tL1 SER 36 HA 0.02 0.21 0.33 -0.75 4.49 4.30 1r9tL1 SER 36 HB2 0.02 0.08 -0.01 -0.04 3.95 4.00 1r9tL1 SER 36 HB3 0.03 -0.22 0.09 -0.04 3.93 3.79 1r9tL1 LYS 37 H 0.02 0.15 0.11 -0.55 8.42 8.15 1r9tL1 LYS 37 HA 0.03 0.24 1.03 -0.75 4.32 4.87 1r9tL1 LYS 37 HB2 0.02 -0.02 0.19 -0.04 1.87 2.02 1r9tL1 LYS 37 HB3 0.02 0.05 0.17 -0.04 1.79 1.99 1r9tL1 LYS 37 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 1r9tL1 LYS 37 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1r9tL1 LYS 37 HD2 0.01 0.00 0.02 -0.04 1.69 1.67 1r9tL1 LYS 37 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1r9tL1 LYS 37 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.93 1r9tL1 LYS 37 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 1r9tL1 LEU 38 H 0.06 0.07 -0.04 -0.55 8.37 7.92 1r9tL1 LEU 38 HA 0.04 0.15 0.55 -0.75 4.35 4.34 1r9tL1 LEU 38 HB2 0.09 -0.09 -0.17 -0.04 1.64 1.43 1r9tL1 LEU 38 HB3 0.04 -0.04 -0.11 -0.04 1.64 1.49 1r9tL1 LEU 38 HG 0.01 0.13 -0.14 -0.04 1.64 1.60 1r9tL1 LEU 38 HD13 0.03 0.01 -0.25 -0.04 0.93 0.68 1r9tL1 LEU 38 HD23 0.03 -0.05 -0.19 -0.04 0.89 0.64 1r9tL1 SER 39 H 0.06 0.32 -0.42 -0.55 8.46 7.87 1r9tL1 SER 39 HA 0.22 -0.03 0.33 -0.75 4.49 4.25 1r9tL1 SER 39 HB2 0.07 0.01 0.02 -0.04 3.95 4.00 1r9tL1 SER 39 HB3 0.05 0.03 -0.05 -0.04 3.93 3.92 1r9tL1 LEU 40 H 0.12 0.33 0.08 -0.55 8.37 8.35 1r9tL1 LEU 40 HA 0.01 0.17 0.54 -0.75 4.35 4.31 1r9tL1 LEU 40 HB2 -0.03 -0.09 -0.27 -0.04 1.64 1.21 1r9tL1 LEU 40 HB3 -0.05 -0.04 0.00 -0.04 1.64 1.51 1r9tL1 LEU 40 HG 0.01 0.27 0.21 -0.04 1.64 2.09 1r9tL1 LEU 40 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.82 1r9tL1 LEU 40 HD23 -0.01 0.00 0.05 -0.04 0.89 0.89 1r9tL1 SER 41 H -0.03 0.14 0.04 -0.55 8.46 8.06 1r9tL1 SER 41 HA 0.00 0.12 0.26 -0.75 4.49 4.12 1r9tL1 SER 41 HB2 -0.01 0.14 -0.14 -0.04 3.95 3.90 1r9tL1 SER 41 HB3 0.00 0.06 -0.04 -0.04 3.93 3.91 1r9tL1 ARG 42 H -0.00 0.15 0.10 -0.55 8.46 8.16 1r9tL1 ARG 42 HA -0.03 0.04 0.48 -0.75 4.34 4.08 1r9tL1 ARG 42 HB2 -0.00 0.02 0.05 -0.04 1.90 1.93 1r9tL1 ARG 42 HB3 0.00 0.04 0.14 -0.04 1.80 1.94 1r9tL1 ARG 42 HG2 0.01 0.03 0.03 -0.04 1.67 1.69 1r9tL1 ARG 42 HG3 0.01 -0.02 0.07 -0.04 1.67 1.69 1r9tL1 ARG 42 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.15 1r9tL1 ARG 42 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.15 1r9tL1 THR 43 H -0.03 0.08 0.22 -0.55 8.28 8.00 1r9tL1 THR 43 HA -0.02 -0.02 0.43 -0.75 4.39 4.02 1r9tL1 THR 43 HB -0.01 0.20 0.24 -0.04 4.32 4.71 1r9tL1 THR 43 HG23 -0.01 -0.01 0.11 -0.04 1.22 1.27 1r9tL1 ASP 44 H -0.04 0.69 0.01 -0.55 8.40 8.52 1r9tL1 ASP 44 HA -0.02 0.18 0.31 -0.75 4.63 4.34 1r9tL1 ASP 44 HB2 -0.02 -0.02 0.13 -0.04 2.71 2.76 1r9tL1 ASP 44 HB3 -0.04 -0.05 0.08 -0.04 2.70 2.65 1r9tL1 ALA 45 H -0.04 -0.09 0.11 -0.55 8.40 7.84 1r9tL1 ALA 45 HA -0.04 -0.04 0.46 -0.75 4.34 3.96 1r9tL1 ALA 45 HB3 -0.03 0.05 -0.15 -0.04 1.41 1.24 1r9tL1 VAL 46 H -0.05 0.41 0.43 -0.55 8.24 8.48 1r9tL1 VAL 46 HA -0.09 -0.01 0.31 -0.75 4.13 3.58 1r9tL1 VAL 46 HB -0.03 -0.07 -0.08 -0.04 2.12 1.89 1r9tL1 VAL 46 HG13 -0.04 0.04 0.09 -0.04 0.97 1.02 1r9tL1 VAL 46 HG23 -0.05 -0.01 -0.11 -0.04 0.95 0.73 1r9tL1 ARG 47 H -0.04 0.10 0.09 -0.55 8.46 8.06 1r9tL1 ARG 47 HA -0.01 0.06 0.29 -0.75 4.34 3.92 1r9tL1 ARG 47 HB2 -0.03 0.27 0.45 -0.04 1.90 2.55 1r9tL1 ARG 47 HB3 -0.03 0.02 0.15 -0.04 1.80 1.90 1r9tL1 ARG 47 HG2 -0.04 -0.19 0.07 -0.04 1.67 1.47 1r9tL1 ARG 47 HG3 -0.05 0.30 0.29 -0.04 1.67 2.18 1r9tL1 ARG 47 HD2 -0.04 0.05 0.07 -0.04 3.22 3.26 1r9tL1 ARG 47 HD3 -0.04 0.03 0.04 -0.04 3.22 3.21 1r9tL1 CYS 48 H -0.01 0.02 -0.07 -0.55 8.50 7.89 1r9tL1 CYS 48 HA 0.00 0.22 0.24 -0.75 4.58 4.28 1r9tL1 CYS 48 HB2 0.03 -0.03 -0.10 -0.04 2.97 2.82 1r9tL1 CYS 48 HB3 0.02 0.01 -0.29 -0.04 2.97 2.67 1r9tL1 LYS 49 H 0.01 0.09 -0.06 -0.55 8.42 7.90 1r9tL1 LYS 49 HA 0.00 0.21 0.56 -0.75 4.32 4.34 1r9tL1 LYS 49 HB2 0.01 -0.05 0.03 -0.04 1.87 1.82 1r9tL1 LYS 49 HB3 0.01 0.06 0.09 -0.04 1.79 1.90 1r9tL1 LYS 49 HG2 0.01 -0.06 -0.34 -0.04 1.46 1.03 1r9tL1 LYS 49 HG3 0.01 0.03 -0.07 -0.04 1.46 1.38 1r9tL1 LYS 49 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 1r9tL1 LYS 49 HD3 -0.00 0.05 -0.01 -0.04 1.68 1.68 1r9tL1 LYS 49 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1r9tL1 LYS 49 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1r9tL1 ASP 50 H 0.00 0.14 -0.25 -0.55 8.40 7.74 1r9tL1 ASP 50 HA -0.00 0.04 0.24 -0.75 4.63 4.14 1r9tL1 ASP 50 HB2 0.00 0.05 -0.07 -0.04 2.71 2.66 1r9tL1 ASP 50 HB3 0.01 0.03 0.02 -0.04 2.70 2.72 1r9tL1 CYS 51 H 0.02 0.23 -0.04 -0.55 8.50 8.17 1r9tL1 CYS 51 HA 0.07 0.19 0.43 -0.75 4.58 4.52 1r9tL1 CYS 51 HB2 0.06 0.05 0.11 -0.04 2.97 3.15 1r9tL1 CYS 51 HB3 0.04 0.13 0.08 -0.04 2.97 3.18 1r9tL1 GLY 52 H -0.06 0.38 -0.22 -0.55 8.43 7.98 1r9tL1 GLY 52 HA2 -0.03 -0.21 0.15 -0.51 4.01 3.42 1r9tL1 GLY 52 HA3 -0.11 0.16 0.33 -0.51 4.01 3.89 1r9tL1 HIS 53 H 0.21 0.08 -0.55 -0.55 8.41 7.61 1r9tL1 HIS 53 HA -0.00 0.13 -1.40 -0.75 4.63 2.60 1r9tL1 HIS 53 HB2 0.00 -0.07 0.19 -0.04 3.26 3.35 1r9tL1 HIS 53 HB3 0.00 0.06 -0.00 -0.04 3.20 3.22 1r9tL1 HIS 53 HD2 0.00 -0.10 -0.04 -0.04 6.97 6.78 1r9tL1 HIS 53 HE1 0.00 0.06 -0.02 -0.04 7.75 7.75 1r9tL1 ARG 54 H 0.02 0.37 0.32 -0.55 8.46 8.62 1r9tL1 ARG 54 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 1r9tL1 ARG 54 HB2 0.02 0.04 -0.06 -0.04 1.90 1.86 1r9tL1 ARG 54 HB3 -0.00 0.06 0.06 -0.04 1.80 1.88 1r9tL1 ARG 54 HG2 -0.03 0.08 0.10 -0.04 1.67 1.79 1r9tL1 ARG 54 HG3 0.03 -0.10 -0.02 -0.04 1.67 1.55 1r9tL1 ARG 54 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1r9tL1 ARG 54 HD3 -0.01 0.05 -0.00 -0.04 3.22 3.22 1r9tL1 ILE 55 H 0.08 -0.05 -0.83 -0.55 8.25 6.90 1r9tL1 ILE 55 HA 0.03 0.16 0.82 -0.75 4.18 4.44 1r9tL1 ILE 55 HB 0.03 -0.02 0.21 -0.04 1.89 2.07 1r9tL1 ILE 55 HG12 0.08 0.17 0.17 -0.04 1.49 1.86 1r9tL1 ILE 55 HG13 0.04 -0.39 0.34 -0.04 1.21 1.16 1r9tL1 ILE 55 HG23 0.02 0.01 0.05 -0.04 0.93 0.97 1r9tL1 ILE 55 HD13 -0.02 -0.01 0.10 -0.04 0.88 0.91 1r9tL1 LEU 56 H 0.05 -0.25 0.23 -0.55 8.37 7.86 1r9tL1 LEU 56 HA 0.07 0.00 0.59 -0.75 4.35 4.26 1r9tL1 LEU 56 HB2 0.05 0.81 0.74 -0.04 1.64 3.19 1r9tL1 LEU 56 HB3 0.15 0.00 -0.47 -0.04 1.64 1.28 1r9tL1 LEU 56 HG 0.03 -0.12 -0.24 -0.04 1.64 1.27 1r9tL1 LEU 56 HD13 -0.10 0.02 -0.08 -0.04 0.93 0.74 1r9tL1 LEU 56 HD23 0.13 0.02 -0.27 -0.04 0.89 0.73 1r9tL1 LEU 57 H 0.13 0.22 0.31 -0.55 8.37 8.48 1r9tL1 LEU 57 HA 0.06 0.14 0.01 -0.75 4.35 3.80 1r9tL1 LEU 57 HB2 0.05 0.10 0.09 -0.04 1.64 1.85 1r9tL1 LEU 57 HB3 0.02 0.05 -0.40 -0.04 1.64 1.27 1r9tL1 LEU 57 HG 0.04 -0.13 -0.24 -0.04 1.64 1.27 1r9tL1 LEU 57 HD13 0.02 0.01 -0.09 -0.04 0.93 0.82 1r9tL1 LEU 57 HD23 0.02 0.04 -0.11 -0.04 0.89 0.80 1r9tL1 LYS 58 H -0.01 0.11 0.08 -0.55 8.42 8.04 1r9tL1 LYS 58 HA -0.16 0.29 -2.06 -0.75 4.32 1.64 1r9tL1 LYS 58 HB2 -0.05 -0.05 0.07 -0.04 1.87 1.80 1r9tL1 LYS 58 HB3 -0.08 0.01 -0.07 -0.04 1.79 1.61 1r9tL1 LYS 58 HG2 -0.43 0.17 0.24 -0.04 1.46 1.39 1r9tL1 LYS 58 HG3 -0.25 -0.03 0.03 -0.04 1.46 1.17 1r9tL1 LYS 58 HD2 -0.07 -0.05 0.01 -0.04 1.69 1.53 1r9tL1 LYS 58 HD3 -0.12 0.01 -0.00 -0.04 1.68 1.53 1r9tL1 LYS 58 HE2 -0.26 0.07 0.09 -0.04 2.99 2.84 1r9tL1 LYS 58 HE3 -0.09 -0.03 0.03 -0.04 2.99 2.86 1r9tL1 ALA 59 H -0.05 0.18 0.25 -0.55 8.40 8.23 1r9tL1 ALA 59 HA -0.06 -0.02 0.11 -0.75 4.34 3.61 1r9tL1 ALA 59 HB3 -0.11 0.00 0.30 -0.04 1.41 1.56 1r9tL1 ARG 60 H -0.04 0.08 0.08 -0.55 8.46 8.03 1r9tL1 ARG 60 HA -0.02 0.14 0.13 -0.75 4.34 3.83 1r9tL1 ARG 60 HB2 -0.01 0.04 0.19 -0.04 1.90 2.08 1r9tL1 ARG 60 HB3 -0.02 -0.01 0.13 -0.04 1.80 1.86 1r9tL1 ARG 60 HG2 -0.01 0.01 0.07 -0.04 1.67 1.70 1r9tL1 ARG 60 HG3 -0.02 0.17 0.21 -0.04 1.67 1.99 1r9tL1 ARG 60 HD2 -0.01 -0.13 0.11 -0.04 3.22 3.15 1r9tL1 ARG 60 HD3 -0.00 0.02 0.08 -0.04 3.22 3.27 1r9tL1 THR 61 H -0.02 0.24 0.15 -0.55 8.28 8.10 1r9tL1 THR 61 HA -0.04 0.27 0.82 -0.75 4.39 4.69 1r9tL1 THR 61 HB -0.03 -0.11 -0.61 -0.04 4.32 3.53 1r9tL1 THR 61 HG23 -0.03 -0.05 0.07 -0.04 1.22 1.17 1r9tL1 LYS 62 H -0.03 0.16 0.12 -0.55 8.42 8.13 1r9tL1 LYS 62 HA -0.03 0.31 0.63 -0.75 4.32 4.48 1r9tL1 LYS 62 HB2 -0.02 0.03 0.10 -0.04 1.87 1.94 1r9tL1 LYS 62 HB3 -0.02 0.05 0.14 -0.04 1.79 1.92 1r9tL1 LYS 62 HG2 -0.02 0.06 -0.01 -0.04 1.46 1.46 1r9tL1 LYS 62 HG3 -0.02 0.02 -0.13 -0.04 1.46 1.28 1r9tL1 LYS 62 HD2 -0.03 -0.13 -0.00 -0.04 1.69 1.49 1r9tL1 LYS 62 HD3 -0.02 0.03 0.04 -0.04 1.68 1.69 1r9tL1 LYS 62 HE2 -0.02 -0.04 0.05 -0.04 2.99 2.93 1r9tL1 LYS 62 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1r9tL1 ARG 63 H -0.03 0.11 -0.07 -0.55 8.46 7.92 1r9tL1 ARG 63 HA -0.03 0.17 0.50 -0.75 4.34 4.23 1r9tL1 ARG 63 HB2 -0.03 0.05 0.19 -0.04 1.90 2.06 1r9tL1 ARG 63 HB3 -0.02 0.03 0.08 -0.04 1.80 1.84 1r9tL1 ARG 63 HG2 -0.02 -0.15 0.07 -0.04 1.67 1.52 1r9tL1 ARG 63 HG3 -0.03 0.01 0.02 -0.04 1.67 1.63 1r9tL1 ARG 63 HD2 -0.02 0.04 0.03 -0.04 3.22 3.22 1r9tL1 ARG 63 HD3 -0.02 -0.00 0.02 -0.04 3.22 3.17 1r9tL1 LEU 64 H -0.04 0.20 -1.04 -0.55 8.37 6.94 1r9tL1 LEU 64 HA -0.08 -0.05 0.42 -0.75 4.35 3.89 1r9tL1 LEU 64 HB2 -0.06 0.02 -0.34 -0.04 1.64 1.23 1r9tL1 LEU 64 HB3 -0.06 -0.05 0.04 -0.04 1.64 1.54 1r9tL1 LEU 64 HG -0.03 0.24 0.10 -0.04 1.64 1.91 1r9tL1 LEU 64 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 1r9tL1 LEU 64 HD23 -0.03 -0.01 0.04 -0.04 0.89 0.85 1r9tL1 VAL 65 H -0.13 0.12 0.17 -0.55 8.24 7.84 1r9tL1 VAL 65 HA -0.17 0.23 -0.15 -0.75 4.13 3.28 1r9tL1 VAL 65 HB -0.39 0.04 -0.43 -0.04 2.12 1.30 1r9tL1 VAL 65 HG13 -0.11 -0.00 -0.21 -0.04 0.97 0.60 1r9tL1 VAL 65 HG23 -0.11 -0.01 -0.02 -0.04 0.95 0.78 1r9tL1 GLN 66 H -0.24 0.14 0.03 -0.55 8.47 7.86 1r9tL1 GLN 66 HA -0.26 0.14 -0.28 -0.75 4.36 3.20 1r9tL1 GLN 66 HB2 -0.11 0.10 0.05 -0.04 2.15 2.14 1r9tL1 GLN 66 HB3 -0.10 0.00 0.12 -0.04 2.02 2.00 1r9tL1 GLN 66 HG2 -0.05 0.04 -0.06 -0.04 2.40 2.29 1r9tL1 GLN 66 HG3 -0.05 0.02 -0.01 -0.04 2.39 2.31 1r9tL1 GLN 66 HE21 0.00 -0.03 -0.09 -0.04 6.97 6.81 1r9tL1 GLN 66 HE22 0.00 0.05 -0.24 -0.04 7.69 7.46 1r9tL1 PHE 67 H -0.13 0.14 0.18 -0.55 8.34 7.98 1r9tL1 PHE 67 HA -0.00 0.30 1.42 -0.75 4.62 5.59 1r9tL1 PHE 67 HB2 -0.00 -0.04 0.05 -0.04 3.15 3.12 1r9tL1 PHE 67 HB3 -0.00 0.10 -0.03 -0.04 3.06 3.09 1r9tL1 PHE 67 HD2 -0.00 0.00 0.07 -0.04 7.28 7.31 1r9tL1 PHE 67 HE2 -0.00 -0.02 -0.04 -0.04 7.38 7.27 1r9tL1 PHE 67 HZ -0.00 -0.03 -0.07 -0.04 7.32 7.18 1r9tL1 GLU 68 H 0.20 0.15 0.16 -0.55 8.60 8.56 1r9tL1 GLU 68 HA 0.06 0.09 0.42 -0.75 4.29 4.11 1r9tL1 GLU 68 HB2 0.04 -0.01 -0.01 -0.04 2.09 2.07 1r9tL1 GLU 68 HB3 0.05 0.06 0.08 -0.04 1.99 2.13 1r9tL1 GLU 68 HG2 0.04 0.01 0.05 -0.04 2.34 2.39 1r9tL1 GLU 68 HG3 0.07 0.06 0.08 -0.04 2.34 2.51 1r9tL1 ALA 69 H 0.04 0.20 0.00 -0.55 8.40 8.09 1r9tL1 ALA 69 HA 0.01 0.49 1.88 -0.75 4.34 5.98 1r9tL1 ALA 69 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 1r9tL1 ARG 70 H -0.00 0.32 -0.33 -0.55 8.46 7.90 1r9tL1 ARG 70 HA -0.00 0.27 0.76 -0.75 4.34 4.61 1r9tL1 ARG 70 HB2 0.01 -0.00 -0.16 -0.04 1.90 1.71 1r9tL1 ARG 70 HB3 0.00 0.05 -0.03 -0.04 1.80 1.78 1r9tL1 ARG 70 HG2 0.01 0.09 -0.17 -0.04 1.67 1.56 1r9tL1 ARG 70 HG3 0.02 -0.11 -0.43 -0.04 1.67 1.10 1r9tL1 ARG 70 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.12 1r9tL1 ARG 70 HD3 0.01 0.03 -0.05 -0.04 3.22 3.17