============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 2 1.000 8.693 9.842 0.076 -99.200 -91.000 PHE 6 1.000 5.477 -0.184 -6.487 -99.200 -91.000 TRP 27 1.040 -9.772 4.208 -4.895 -99.200 -91.000 TRP6 27 1.020 -8.163 3.181 -6.345 -99.200 -91.000 PHE 31 1.000 -4.583 -11.248 1.546 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i25A2 LEU 1 HA 0.11 -0.05 0.19 -0.75 4.35 3.85 1i25A2 LEU 1 HB2 0.02 -0.04 0.01 -0.04 1.64 1.59 1i25A2 LEU 1 HB3 0.04 0.04 0.00 -0.04 1.64 1.68 1i25A2 LEU 1 HG 0.04 -0.03 0.06 -0.04 1.64 1.67 1i25A2 LEU 1 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 1i25A2 LEU 1 HD23 0.05 -0.04 0.07 -0.04 0.89 0.92 1i25A2 PHE 2 H 0.19 0.16 0.15 -0.55 8.34 8.29 1i25A2 PHE 2 HA 0.00 0.20 0.88 -0.75 4.62 4.95 1i25A2 PHE 2 HB2 0.01 -0.03 0.01 -0.04 3.15 3.09 1i25A2 PHE 2 HB3 0.02 0.10 0.03 -0.04 3.06 3.17 1i25A2 PHE 2 HD2 0.01 -0.00 -0.10 -0.04 7.28 7.14 1i25A2 PHE 2 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 1i25A2 PHE 2 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 1i25A2 GLU 3 H 0.11 0.11 0.13 -0.55 8.60 8.40 1i25A2 GLU 3 HA 0.04 0.01 0.59 -0.75 4.29 4.18 1i25A2 GLU 3 HB2 -0.02 -0.03 0.04 -0.04 2.09 2.05 1i25A2 GLU 3 HB3 0.05 0.02 -0.16 -0.04 1.99 1.86 1i25A2 GLU 3 HG2 0.00 -0.04 -0.23 -0.04 2.34 2.03 1i25A2 GLU 3 HG3 0.01 0.04 -0.48 -0.04 2.34 1.87 1i25A2 CYS 4 H 0.06 0.67 0.12 -0.55 8.50 8.79 1i25A2 CYS 4 HA 0.12 -0.04 0.55 -0.75 4.58 4.45 1i25A2 CYS 4 HB2 0.06 0.05 0.20 -0.04 2.97 3.23 1i25A2 CYS 4 HB3 0.09 -0.18 -0.02 -0.04 2.97 2.82 1i25A2 SER 5 H 0.16 0.21 0.18 -0.55 8.46 8.47 1i25A2 SER 5 HA 0.01 0.13 0.43 -0.75 4.49 4.30 1i25A2 SER 5 HB2 0.08 0.02 0.05 -0.04 3.95 4.06 1i25A2 SER 5 HB3 0.09 -0.04 0.04 -0.04 3.93 3.98 1i25A2 PHE 6 H 0.31 -0.07 -0.18 -0.55 8.34 7.85 1i25A2 PHE 6 HA 0.03 0.11 0.66 -0.75 4.62 4.66 1i25A2 PHE 6 HB2 0.02 -0.11 0.15 -0.04 3.15 3.18 1i25A2 PHE 6 HB3 0.02 0.08 0.02 -0.04 3.06 3.14 1i25A2 PHE 6 HD2 0.01 -0.03 0.00 -0.04 7.28 7.23 1i25A2 PHE 6 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 1i25A2 PHE 6 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1i25A2 SER 7 H 0.19 -0.08 -0.05 -0.55 8.46 7.97 1i25A2 SER 7 HA 0.11 0.31 0.50 -0.75 4.49 4.65 1i25A2 SER 7 HB2 0.07 -0.16 0.07 -0.04 3.95 3.88 1i25A2 SER 7 HB3 0.10 0.01 0.05 -0.04 3.93 4.06 1i25A2 CYS 8 H 0.06 -0.10 -0.01 -0.55 8.50 7.90 1i25A2 CYS 8 HA 0.04 0.26 0.80 -0.75 4.58 4.93 1i25A2 CYS 8 HB2 0.06 0.01 -0.32 -0.04 2.97 2.67 1i25A2 CYS 8 HB3 0.05 -0.05 -0.01 -0.04 2.97 2.93 1i25A2 GLU 9 H 0.02 0.04 0.14 -0.55 8.60 8.25 1i25A2 GLU 9 HA -0.02 0.13 0.63 -0.75 4.29 4.27 1i25A2 GLU 9 HB2 -0.07 0.08 0.13 -0.04 2.09 2.18 1i25A2 GLU 9 HB3 -0.08 0.11 0.25 -0.04 1.99 2.23 1i25A2 GLU 9 HG2 -0.18 -0.04 0.03 -0.04 2.34 2.11 1i25A2 GLU 9 HG3 -0.07 -0.04 -0.06 -0.04 2.34 2.12 1i25A2 ILE 10 H 0.01 -0.02 0.11 -0.55 8.25 7.80 1i25A2 ILE 10 HA -0.00 0.04 0.51 -0.75 4.18 3.97 1i25A2 ILE 10 HB 0.04 -0.01 0.10 -0.04 1.89 1.97 1i25A2 ILE 10 HG12 0.01 0.04 0.13 -0.04 1.49 1.62 1i25A2 ILE 10 HG13 0.04 0.01 0.06 -0.04 1.21 1.28 1i25A2 ILE 10 HG23 0.02 0.02 0.02 -0.04 0.93 0.94 1i25A2 ILE 10 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 1i25A2 GLU 11 H 0.01 0.05 0.16 -0.55 8.60 8.27 1i25A2 GLU 11 HA 0.02 0.19 0.47 -0.75 4.29 4.22 1i25A2 GLU 11 HB2 0.01 -0.01 0.12 -0.04 2.09 2.16 1i25A2 GLU 11 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 1i25A2 GLU 11 HG2 0.01 0.20 0.18 -0.04 2.34 2.69 1i25A2 GLU 11 HG3 0.01 -0.04 0.04 -0.04 2.34 2.30 1i25A2 LYS 12 H 0.02 -0.03 0.02 -0.55 8.42 7.88 1i25A2 LYS 12 HA 0.01 0.02 0.63 -0.75 4.32 4.23 1i25A2 LYS 12 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 1i25A2 LYS 12 HB3 0.01 0.02 -0.09 -0.04 1.79 1.68 1i25A2 LYS 12 HG2 0.01 0.02 -0.02 -0.04 1.46 1.42 1i25A2 LYS 12 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.37 1i25A2 LYS 12 HD2 0.00 0.02 -0.05 -0.04 1.69 1.63 1i25A2 LYS 12 HD3 0.00 0.03 -0.03 -0.04 1.68 1.65 1i25A2 LYS 12 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 1i25A2 LYS 12 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1i25A2 GLU 13 H 0.01 0.17 0.13 -0.55 8.60 8.36 1i25A2 GLU 13 HA 0.03 0.14 0.66 -0.75 4.29 4.37 1i25A2 GLU 13 HB2 0.03 0.09 0.10 -0.04 2.09 2.27 1i25A2 GLU 13 HB3 -0.04 -0.04 0.19 -0.04 1.99 2.07 1i25A2 GLU 13 HG2 0.01 0.02 0.10 -0.04 2.34 2.42 1i25A2 GLU 13 HG3 0.10 -0.09 0.07 -0.04 2.34 2.38 1i25A2 GLY 14 H -0.03 0.08 -0.10 -0.55 8.43 7.83 1i25A2 GLY 14 HA2 -0.03 0.05 0.25 -0.51 4.01 3.77 1i25A2 GLY 14 HA3 -0.08 0.16 0.61 -0.51 4.01 4.19 1i25A2 ASP 15 H -0.11 0.13 0.03 -0.55 8.40 7.90 1i25A2 ASP 15 HA -0.04 0.17 0.66 -0.75 4.63 4.66 1i25A2 ASP 15 HB2 -0.10 -0.01 0.07 -0.04 2.71 2.63 1i25A2 ASP 15 HB3 -0.08 0.01 0.03 -0.04 2.70 2.62 1i25A2 LYS 16 H -0.05 -0.02 0.04 -0.55 8.42 7.83 1i25A2 LYS 16 HA -0.01 0.24 0.76 -0.75 4.32 4.56 1i25A2 LYS 16 HB2 0.00 0.12 0.02 -0.04 1.87 1.96 1i25A2 LYS 16 HB3 -0.02 0.03 -0.22 -0.04 1.79 1.54 1i25A2 LYS 16 HG2 -0.04 -0.18 0.05 -0.04 1.46 1.25 1i25A2 LYS 16 HG3 0.01 0.05 -0.16 -0.04 1.46 1.32 1i25A2 LYS 16 HD2 -0.02 0.07 -0.06 -0.04 1.69 1.64 1i25A2 LYS 16 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.52 1i25A2 LYS 16 HE2 0.01 -0.08 -0.03 -0.04 2.99 2.85 1i25A2 LYS 16 HE3 0.01 0.05 -0.06 -0.04 2.99 2.95 1i25A2 PRO 17 HA 0.01 -0.09 0.57 -0.51 4.44 4.42 1i25A2 PRO 17 HB2 0.02 0.10 -0.02 -0.04 2.28 2.33 1i25A2 PRO 17 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 1i25A2 PRO 17 HG2 0.02 0.06 0.12 -0.04 2.03 2.18 1i25A2 PRO 17 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1i25A2 PRO 17 HD2 0.01 0.12 0.23 -0.04 3.68 4.00 1i25A2 PRO 17 HD3 0.00 0.16 0.14 -0.04 3.65 3.91 1i25A2 CYS 18 H 0.03 0.36 0.32 -0.55 8.50 8.67 1i25A2 CYS 18 HA 0.06 0.17 0.79 -0.75 4.58 4.84 1i25A2 CYS 18 HB2 0.09 -0.10 -0.42 -0.04 2.97 2.49 1i25A2 CYS 18 HB3 0.09 -0.03 -0.33 -0.04 2.97 2.66 1i25A2 LYS 19 H 0.04 0.40 0.27 -0.55 8.42 8.58 1i25A2 LYS 19 HA 0.01 0.11 0.63 -0.75 4.32 4.32 1i25A2 LYS 19 HB2 0.00 0.04 0.03 -0.04 1.87 1.90 1i25A2 LYS 19 HB3 -0.00 0.08 -0.02 -0.04 1.79 1.81 1i25A2 LYS 19 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.41 1i25A2 LYS 19 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.47 1i25A2 LYS 19 HD2 0.00 -0.00 -0.10 -0.04 1.69 1.55 1i25A2 LYS 19 HD3 0.01 -0.04 -0.17 -0.04 1.68 1.44 1i25A2 LYS 19 HE2 -0.01 0.04 -0.10 -0.04 2.99 2.88 1i25A2 LYS 19 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1i25A2 LYS 20 H 0.00 0.08 0.13 -0.55 8.42 8.08 1i25A2 LYS 20 HA 0.02 0.18 0.51 -0.75 4.32 4.27 1i25A2 LYS 20 HB2 0.00 -0.12 0.17 -0.04 1.87 1.88 1i25A2 LYS 20 HB3 0.00 0.12 0.01 -0.04 1.79 1.88 1i25A2 LYS 20 HG2 0.00 0.26 -0.17 -0.04 1.46 1.51 1i25A2 LYS 20 HG3 0.01 -0.11 -0.17 -0.04 1.46 1.15 1i25A2 LYS 20 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.62 1i25A2 LYS 20 HD3 -0.01 0.11 0.01 -0.04 1.68 1.75 1i25A2 LYS 20 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 1i25A2 LYS 20 HE3 -0.00 -0.04 0.03 -0.04 2.99 2.93 1i25A2 LYS 21 H 0.02 0.29 0.23 -0.55 8.42 8.41 1i25A2 LYS 21 HA -0.01 0.02 0.64 -0.75 4.32 4.22 1i25A2 LYS 21 HB2 0.02 -0.14 -0.10 -0.04 1.87 1.62 1i25A2 LYS 21 HB3 0.01 0.18 0.03 -0.04 1.79 1.97 1i25A2 LYS 21 HG2 -0.03 0.23 -0.05 -0.04 1.46 1.56 1i25A2 LYS 21 HG3 -0.02 -0.13 0.06 -0.04 1.46 1.34 1i25A2 LYS 21 HD2 0.02 -0.11 -0.15 -0.04 1.69 1.41 1i25A2 LYS 21 HD3 0.01 0.09 -0.32 -0.04 1.68 1.43 1i25A2 LYS 21 HE2 -0.06 0.05 -0.03 -0.04 2.99 2.92 1i25A2 LYS 21 HE3 -0.02 -0.07 -0.05 -0.04 2.99 2.80 1i25A2 LYS 22 H -0.02 0.05 0.13 -0.55 8.42 8.03 1i25A2 LYS 22 HA -0.00 0.13 0.66 -0.75 4.32 4.35 1i25A2 LYS 22 HB2 -0.03 -0.04 0.07 -0.04 1.87 1.83 1i25A2 LYS 22 HB3 -0.01 0.05 0.08 -0.04 1.79 1.87 1i25A2 LYS 22 HG2 -0.01 -0.00 -0.00 -0.04 1.46 1.40 1i25A2 LYS 22 HG3 -0.01 0.06 -0.19 -0.04 1.46 1.28 1i25A2 LYS 22 HD2 -0.02 -0.05 0.07 -0.04 1.69 1.64 1i25A2 LYS 22 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1i25A2 LYS 22 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1i25A2 LYS 22 HE3 -0.02 0.07 -0.00 -0.04 2.99 3.00 1i25A2 CYS 23 H 0.01 0.10 0.13 -0.55 8.50 8.19 1i25A2 CYS 23 HA -0.08 0.15 0.66 -0.75 4.58 4.55 1i25A2 CYS 23 HB2 0.08 0.02 0.06 -0.04 2.97 3.08 1i25A2 CYS 23 HB3 0.17 -0.03 -0.03 -0.04 2.97 3.03 1i25A2 LYS 24 H -0.18 0.04 0.01 -0.55 8.42 7.74 1i25A2 LYS 24 HA -0.10 0.13 0.40 -0.75 4.32 4.01 1i25A2 LYS 24 HB2 -0.96 0.01 0.02 -0.04 1.87 0.90 1i25A2 LYS 24 HB3 0.05 -0.13 -0.03 -0.04 1.79 1.64 1i25A2 LYS 24 HG2 -0.21 0.08 0.01 -0.04 1.46 1.29 1i25A2 LYS 24 HG3 -0.56 0.05 -0.02 -0.04 1.46 0.89 1i25A2 LYS 24 HD2 0.04 -0.10 0.02 -0.04 1.69 1.61 1i25A2 LYS 24 HD3 -0.06 0.03 0.03 -0.04 1.68 1.64 1i25A2 LYS 24 HE2 -0.26 0.04 -0.02 -0.04 2.99 2.71 1i25A2 LYS 24 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1i25A2 GLY 25 H 0.07 0.09 0.10 -0.55 8.43 8.15 1i25A2 GLY 25 HA2 0.07 0.17 0.48 -0.51 4.01 4.22 1i25A2 GLY 25 HA3 0.08 0.01 0.35 -0.51 4.01 3.94 1i25A2 GLY 26 H 0.23 0.06 -0.04 -0.55 8.43 8.14 1i25A2 GLY 26 HA2 0.08 0.22 0.61 -0.51 4.01 4.41 1i25A2 GLY 26 HA3 0.09 -0.01 0.37 -0.51 4.01 3.95 1i25A2 TRP 27 H 0.27 0.57 -0.82 -0.55 7.97 7.44 1i25A2 TRP 27 HA 0.00 0.05 0.83 -0.75 4.62 4.75 1i25A2 TRP 27 HB2 -0.00 0.01 -0.20 -0.04 3.23 3.00 1i25A2 TRP 27 HB3 0.00 0.04 -0.23 -0.04 3.23 3.01 1i25A2 TRP 27 HD1 -0.00 -0.22 -0.56 -0.04 7.22 6.40 1i25A2 TRP 27 HE1 -0.00 0.01 -0.06 -0.04 10.20 10.10 1i25A2 TRP 27 HE3 -0.00 -0.01 -0.54 -0.04 7.59 7.00 1i25A2 TRP 27 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.40 1i25A2 TRP 27 HZ3 -0.01 0.35 -0.04 -0.04 7.13 7.39 1i25A2 TRP 27 HH2 -0.01 0.03 0.02 -0.04 7.19 7.19 1i25A2 LYS 28 H -0.02 0.66 0.18 -0.55 8.42 8.69 1i25A2 LYS 28 HA 0.08 0.11 0.71 -0.75 4.32 4.46 1i25A2 LYS 28 HB2 -0.01 -0.04 -0.02 -0.04 1.87 1.76 1i25A2 LYS 28 HB3 0.01 -0.02 0.04 -0.04 1.79 1.77 1i25A2 LYS 28 HG2 0.04 0.07 -0.14 -0.04 1.46 1.39 1i25A2 LYS 28 HG3 0.03 0.01 0.03 -0.04 1.46 1.49 1i25A2 LYS 28 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 1i25A2 LYS 28 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.58 1i25A2 LYS 28 HE2 0.03 0.04 -0.03 -0.04 2.99 2.99 1i25A2 LYS 28 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1i25A2 CYS 29 H 0.08 0.16 0.17 -0.55 8.50 8.36 1i25A2 CYS 29 HA 0.11 0.03 0.61 -0.75 4.58 4.59 1i25A2 CYS 29 HB2 0.07 -0.00 0.09 -0.04 2.97 3.08 1i25A2 CYS 29 HB3 0.05 -0.04 0.20 -0.04 2.97 3.13 1i25A2 LYS 30 H 0.11 0.58 0.30 -0.55 8.42 8.85 1i25A2 LYS 30 HA 0.14 0.16 0.54 -0.75 4.32 4.40 1i25A2 LYS 30 HB2 0.11 0.05 -0.15 -0.04 1.87 1.83 1i25A2 LYS 30 HB3 0.14 -0.22 0.05 -0.04 1.79 1.72 1i25A2 LYS 30 HG2 0.13 -0.08 0.09 -0.04 1.46 1.56 1i25A2 LYS 30 HG3 0.08 0.09 -0.05 -0.04 1.46 1.55 1i25A2 LYS 30 HD2 0.03 0.05 -0.04 -0.04 1.69 1.69 1i25A2 LYS 30 HD3 0.06 0.00 -0.11 -0.04 1.68 1.59 1i25A2 LYS 30 HE2 0.06 -0.00 -0.04 -0.04 2.99 2.96 1i25A2 LYS 30 HE3 0.06 -0.07 0.02 -0.04 2.99 2.96 1i25A2 PHE 31 H 0.37 0.13 0.14 -0.55 8.34 8.43 1i25A2 PHE 31 HA 0.03 0.13 0.46 -0.75 4.62 4.48 1i25A2 PHE 31 HB2 0.02 -0.05 0.20 -0.04 3.15 3.29 1i25A2 PHE 31 HB3 0.02 0.05 0.01 -0.04 3.06 3.10 1i25A2 PHE 31 HD2 0.02 -0.03 0.02 -0.04 7.28 7.25 1i25A2 PHE 31 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1i25A2 PHE 31 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 1i25A2 ASN 32 H 0.19 0.05 -0.05 -0.55 8.53 8.18 1i25A2 ASN 32 HA 0.09 -0.01 0.87 -0.75 4.76 4.95 1i25A2 ASN 32 HB2 0.14 -0.02 -0.16 -0.04 2.88 2.80 1i25A2 ASN 32 HB3 0.12 0.03 0.05 -0.04 2.79 2.95 1i25A2 ASN 32 HD21 0.07 -0.00 0.12 -0.04 7.03 7.18 1i25A2 ASN 32 HD22 0.07 0.11 0.07 -0.04 7.74 7.95 1i25A2 MET 33 H 0.11 0.08 -0.16 -0.55 8.47 7.96 1i25A2 MET 33 HA 0.08 0.46 0.52 -0.75 4.52 4.83 1i25A2 MET 33 HB2 0.10 -0.12 -0.42 -0.04 2.15 1.66 1i25A2 MET 33 HB3 0.10 -0.04 -0.03 -0.04 2.03 2.02 1i25A2 MET 33 HG2 0.07 -0.07 0.16 -0.04 2.63 2.75 1i25A2 MET 33 HG3 0.06 0.38 0.27 -0.04 2.56 3.24 1i25A2 MET 33 HE3 0.06 -0.00 0.02 -0.04 2.10 2.13 1i25A2 CYS 34 H 0.14 0.29 0.13 -0.55 8.50 8.50 1i25A2 CYS 34 HA 0.18 0.10 0.89 -0.75 4.58 5.00 1i25A2 CYS 34 HB2 0.12 0.08 -0.34 -0.04 2.97 2.78 1i25A2 CYS 34 HB3 0.24 0.00 -0.00 -0.04 2.97 3.16 1i25A2 VAL 35 H 0.13 0.69 0.24 -0.55 8.24 8.75 1i25A2 VAL 35 HA -0.14 0.15 0.95 -0.75 4.13 4.33 1i25A2 VAL 35 HB -0.05 0.03 0.05 -0.04 2.12 2.11 1i25A2 VAL 35 HG13 -0.17 0.06 0.01 -0.04 0.97 0.83 1i25A2 VAL 35 HG23 0.03 0.00 -0.19 -0.04 0.95 0.75 1i25A2 LYS 36 H -1.06 0.12 0.16 -0.55 8.42 7.09 1i25A2 LYS 36 HA -1.59 0.09 0.58 -0.75 4.32 2.64 1i25A2 LYS 36 HB2 -1.15 -0.02 0.19 -0.04 1.87 0.85 1i25A2 LYS 36 HB3 -0.54 0.00 0.03 -0.04 1.79 1.24 1i25A2 LYS 36 HG2 -1.53 0.11 0.12 -0.04 1.46 0.12 1i25A2 LYS 36 HG3 -0.47 -0.02 0.05 -0.04 1.46 0.98 1i25A2 LYS 36 HD2 -0.27 -0.03 -0.04 -0.04 1.69 1.30 1i25A2 LYS 36 HD3 -0.25 0.06 0.09 -0.04 1.68 1.55 1i25A2 LYS 36 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1i25A2 LYS 36 HE3 0.08 -0.02 0.02 -0.04 2.99 3.03 1i25A2 VAL 37 H -0.35 0.61 0.16 -0.55 8.24 8.11 1i25A2 VAL 37 HA -0.13 0.11 0.24 -0.75 4.13 3.60 1i25A2 VAL 37 HB -0.07 -0.02 -0.15 -0.04 2.12 1.84 1i25A2 VAL 37 HG13 -0.07 0.02 0.05 -0.04 0.97 0.93 1i25A2 VAL 37 HG23 -0.04 0.01 -0.00 -0.04 0.95 0.87