============================================================================= 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 -9.492 6.099 2.490 -99.200 -91.000 PHE 6 1.000 -1.625 0.330 8.610 -99.200 -91.000 TRP 27 1.040 11.332 3.591 1.658 -99.200 -91.000 TRP6 27 1.020 10.509 2.496 3.624 -99.200 -91.000 PHE 31 1.000 3.081 -11.313 -0.996 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i25A9 LEU 1 HA 0.06 0.01 0.17 -0.75 4.35 3.84 1i25A9 LEU 1 HB2 0.05 -0.02 0.05 -0.04 1.64 1.67 1i25A9 LEU 1 HB3 0.04 -0.03 -0.09 -0.04 1.64 1.52 1i25A9 LEU 1 HG -0.01 0.01 -0.12 -0.04 1.64 1.47 1i25A9 LEU 1 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 1i25A9 LEU 1 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1i25A9 PHE 2 H -0.24 0.23 0.15 -0.55 8.34 7.91 1i25A9 PHE 2 HA 0.00 0.11 0.62 -0.75 4.62 4.60 1i25A9 PHE 2 HB2 0.00 -0.05 0.08 -0.04 3.15 3.14 1i25A9 PHE 2 HB3 0.00 0.13 -0.26 -0.04 3.06 2.89 1i25A9 PHE 2 HD2 0.01 0.10 -0.14 -0.04 7.28 7.20 1i25A9 PHE 2 HE2 0.02 -0.03 -0.04 -0.04 7.38 7.29 1i25A9 PHE 2 HZ 0.03 -0.09 -0.06 -0.04 7.32 7.15 1i25A9 GLU 3 H 0.13 0.13 0.10 -0.55 8.60 8.42 1i25A9 GLU 3 HA -0.07 -0.03 0.31 -0.75 4.29 3.74 1i25A9 GLU 3 HB2 0.05 -0.04 0.13 -0.04 2.09 2.18 1i25A9 GLU 3 HB3 0.05 0.05 -0.05 -0.04 1.99 2.00 1i25A9 GLU 3 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1i25A9 GLU 3 HG3 -0.02 0.09 -0.13 -0.04 2.34 2.24 1i25A9 CYS 4 H -0.10 0.34 0.12 -0.55 8.50 8.32 1i25A9 CYS 4 HA -0.13 0.01 0.51 -0.75 4.58 4.21 1i25A9 CYS 4 HB2 -0.09 0.38 0.18 -0.04 2.97 3.39 1i25A9 CYS 4 HB3 -0.02 0.20 -0.02 -0.04 2.97 3.10 1i25A9 SER 5 H 0.13 0.02 0.16 -0.55 8.46 8.22 1i25A9 SER 5 HA -0.05 0.19 0.60 -0.75 4.49 4.48 1i25A9 SER 5 HB2 0.11 0.05 0.05 -0.04 3.95 4.12 1i25A9 SER 5 HB3 0.24 -0.09 0.14 -0.04 3.93 4.17 1i25A9 PHE 6 H 0.28 -0.07 0.11 -0.55 8.34 8.11 1i25A9 PHE 6 HA 0.01 0.17 0.70 -0.75 4.62 4.76 1i25A9 PHE 6 HB2 0.02 -0.07 0.20 -0.04 3.15 3.26 1i25A9 PHE 6 HB3 0.02 0.07 0.06 -0.04 3.06 3.17 1i25A9 PHE 6 HD2 0.03 -0.04 0.04 -0.04 7.28 7.28 1i25A9 PHE 6 HE2 0.02 -0.01 -0.00 -0.04 7.38 7.35 1i25A9 PHE 6 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.29 1i25A9 SER 7 H 0.15 -0.10 0.00 -0.55 8.46 7.96 1i25A9 SER 7 HA 0.08 -0.02 0.49 -0.75 4.49 4.29 1i25A9 SER 7 HB2 0.05 -0.09 -0.02 -0.04 3.95 3.85 1i25A9 SER 7 HB3 0.01 0.11 0.00 -0.04 3.93 4.01 1i25A9 CYS 8 H 0.05 -0.02 0.13 -0.55 8.50 8.12 1i25A9 CYS 8 HA 0.00 0.19 0.69 -0.75 4.58 4.71 1i25A9 CYS 8 HB2 0.01 0.04 -0.21 -0.04 2.97 2.77 1i25A9 CYS 8 HB3 0.04 -0.12 -0.04 -0.04 2.97 2.80 1i25A9 GLU 9 H 0.04 -0.07 0.12 -0.55 8.60 8.15 1i25A9 GLU 9 HA 0.02 0.15 0.73 -0.75 4.29 4.44 1i25A9 GLU 9 HB2 0.03 0.08 0.04 -0.04 2.09 2.20 1i25A9 GLU 9 HB3 0.07 0.19 0.24 -0.04 1.99 2.44 1i25A9 GLU 9 HG2 0.07 -0.05 -0.01 -0.04 2.34 2.30 1i25A9 GLU 9 HG3 0.04 -0.05 -0.01 -0.04 2.34 2.27 1i25A9 ILE 10 H 0.05 0.03 0.18 -0.55 8.25 7.96 1i25A9 ILE 10 HA 0.02 0.13 0.60 -0.75 4.18 4.18 1i25A9 ILE 10 HB 0.04 -0.01 0.12 -0.04 1.89 1.99 1i25A9 ILE 10 HG12 0.05 0.00 0.02 -0.04 1.49 1.52 1i25A9 ILE 10 HG13 0.08 0.10 0.13 -0.04 1.21 1.47 1i25A9 ILE 10 HG23 0.01 -0.03 0.02 -0.04 0.93 0.89 1i25A9 ILE 10 HD13 0.06 0.01 -0.01 -0.04 0.88 0.90 1i25A9 GLU 11 H -0.00 0.14 0.04 -0.55 8.60 8.24 1i25A9 GLU 11 HA -0.04 0.25 0.38 -0.75 4.29 4.13 1i25A9 GLU 11 HB2 -0.02 -0.07 0.12 -0.04 2.09 2.08 1i25A9 GLU 11 HB3 -0.04 0.21 0.28 -0.04 1.99 2.39 1i25A9 GLU 11 HG2 -0.04 -0.04 -0.36 -0.04 2.34 1.86 1i25A9 GLU 11 HG3 -0.01 0.03 -0.17 -0.04 2.34 2.14 1i25A9 LYS 12 H -0.01 0.19 -0.56 -0.55 8.42 7.49 1i25A9 LYS 12 HA -0.03 0.14 0.91 -0.75 4.32 4.58 1i25A9 LYS 12 HB2 -0.00 -0.05 -0.01 -0.04 1.87 1.77 1i25A9 LYS 12 HB3 -0.00 0.01 -0.09 -0.04 1.79 1.67 1i25A9 LYS 12 HG2 -0.01 0.07 -0.01 -0.04 1.46 1.47 1i25A9 LYS 12 HG3 -0.01 -0.03 -0.23 -0.04 1.46 1.14 1i25A9 LYS 12 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.57 1i25A9 LYS 12 HD3 -0.00 -0.00 -0.08 -0.04 1.68 1.55 1i25A9 LYS 12 HE2 -0.00 0.03 -0.08 -0.04 2.99 2.89 1i25A9 LYS 12 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.92 1i25A9 GLU 13 H -0.02 0.47 0.18 -0.55 8.60 8.67 1i25A9 GLU 13 HA 0.04 0.05 0.64 -0.75 4.29 4.26 1i25A9 GLU 13 HB2 -0.02 0.13 0.11 -0.04 2.09 2.28 1i25A9 GLU 13 HB3 0.05 -0.12 0.08 -0.04 1.99 1.96 1i25A9 GLU 13 HG2 0.11 -0.01 0.20 -0.04 2.34 2.60 1i25A9 GLU 13 HG3 0.11 -0.10 0.11 -0.04 2.34 2.42 1i25A9 GLY 14 H 0.00 0.12 -0.16 -0.55 8.43 7.85 1i25A9 GLY 14 HA2 -0.01 0.04 0.26 -0.51 4.01 3.80 1i25A9 GLY 14 HA3 -0.01 0.21 0.80 -0.51 4.01 4.50 1i25A9 ASP 15 H 0.02 0.09 -0.08 -0.55 8.40 7.88 1i25A9 ASP 15 HA 0.01 0.21 0.79 -0.75 4.63 4.88 1i25A9 ASP 15 HB2 0.01 -0.03 0.03 -0.04 2.71 2.68 1i25A9 ASP 15 HB3 0.03 0.03 -0.03 -0.04 2.70 2.69 1i25A9 LYS 16 H 0.04 -0.07 0.08 -0.55 8.42 7.92 1i25A9 LYS 16 HA 0.04 0.26 0.84 -0.75 4.32 4.71 1i25A9 LYS 16 HB2 0.13 -0.15 -0.04 -0.04 1.87 1.78 1i25A9 LYS 16 HB3 0.19 0.16 -0.06 -0.04 1.79 2.04 1i25A9 LYS 16 HG2 0.07 0.09 0.14 -0.04 1.46 1.71 1i25A9 LYS 16 HG3 0.08 -0.05 -0.13 -0.04 1.46 1.31 1i25A9 LYS 16 HD2 0.20 -0.04 -0.02 -0.04 1.69 1.78 1i25A9 LYS 16 HD3 0.17 0.10 0.03 -0.04 1.68 1.94 1i25A9 LYS 16 HE2 0.06 0.02 0.02 -0.04 2.99 3.04 1i25A9 LYS 16 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 1i25A9 PRO 17 HA -0.04 0.03 0.60 -0.51 4.44 4.52 1i25A9 PRO 17 HB2 -0.03 0.09 0.04 -0.04 2.28 2.34 1i25A9 PRO 17 HB3 -0.01 0.00 0.13 -0.04 2.02 2.10 1i25A9 PRO 17 HG2 0.02 0.08 0.12 -0.04 2.03 2.20 1i25A9 PRO 17 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1i25A9 PRO 17 HD2 0.06 0.12 0.25 -0.04 3.68 4.07 1i25A9 PRO 17 HD3 0.02 0.15 0.19 -0.04 3.65 3.98 1i25A9 CYS 18 H -0.12 0.54 0.27 -0.55 8.50 8.64 1i25A9 CYS 18 HA -0.45 0.06 0.76 -0.75 4.58 4.19 1i25A9 CYS 18 HB2 -0.50 0.06 0.01 -0.04 2.97 2.50 1i25A9 CYS 18 HB3 -0.66 0.00 -0.25 -0.04 2.97 2.02 1i25A9 LYS 19 H -0.25 0.52 0.17 -0.55 8.42 8.30 1i25A9 LYS 19 HA -0.07 0.16 0.70 -0.75 4.32 4.35 1i25A9 LYS 19 HB2 -0.07 -0.01 -0.27 -0.04 1.87 1.48 1i25A9 LYS 19 HB3 -0.06 -0.01 -0.16 -0.04 1.79 1.52 1i25A9 LYS 19 HG2 -0.02 0.05 -0.01 -0.04 1.46 1.44 1i25A9 LYS 19 HG3 -0.03 -0.04 0.10 -0.04 1.46 1.44 1i25A9 LYS 19 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 1i25A9 LYS 19 HD3 -0.02 -0.01 -0.18 -0.04 1.68 1.42 1i25A9 LYS 19 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 1i25A9 LYS 19 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 1i25A9 LYS 20 H -0.03 0.09 0.07 -0.55 8.42 7.99 1i25A9 LYS 20 HA -0.02 0.18 0.31 -0.75 4.32 4.03 1i25A9 LYS 20 HB2 -0.01 -0.02 -0.02 -0.04 1.87 1.77 1i25A9 LYS 20 HB3 -0.01 -0.10 0.12 -0.04 1.79 1.76 1i25A9 LYS 20 HG2 -0.01 -0.06 -0.34 -0.04 1.46 1.02 1i25A9 LYS 20 HG3 -0.00 0.33 -0.06 -0.04 1.46 1.69 1i25A9 LYS 20 HD2 0.01 0.02 0.04 -0.04 1.69 1.71 1i25A9 LYS 20 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 1i25A9 LYS 20 HE2 -0.00 -0.06 -0.02 -0.04 2.99 2.86 1i25A9 LYS 20 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1i25A9 LYS 21 H -0.02 0.33 0.18 -0.55 8.42 8.35 1i25A9 LYS 21 HA -0.03 -0.04 0.57 -0.75 4.32 4.07 1i25A9 LYS 21 HB2 -0.03 0.13 0.08 -0.04 1.87 2.00 1i25A9 LYS 21 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.75 1i25A9 LYS 21 HG2 -0.06 0.02 -0.33 -0.04 1.46 1.05 1i25A9 LYS 21 HG3 -0.05 -0.08 -0.02 -0.04 1.46 1.27 1i25A9 LYS 21 HD2 -0.07 0.06 0.03 -0.04 1.69 1.67 1i25A9 LYS 21 HD3 -0.07 -0.01 -0.27 -0.04 1.68 1.30 1i25A9 LYS 21 HE2 -0.16 -0.01 -0.08 -0.04 2.99 2.70 1i25A9 LYS 21 HE3 -0.12 -0.03 -0.22 -0.04 2.99 2.57 1i25A9 LYS 22 H -0.03 0.09 0.16 -0.55 8.42 8.09 1i25A9 LYS 22 HA -0.01 0.09 0.65 -0.75 4.32 4.30 1i25A9 LYS 22 HB2 -0.02 -0.05 0.16 -0.04 1.87 1.92 1i25A9 LYS 22 HB3 -0.01 0.05 0.03 -0.04 1.79 1.82 1i25A9 LYS 22 HG2 -0.01 0.06 -0.20 -0.04 1.46 1.27 1i25A9 LYS 22 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.40 1i25A9 LYS 22 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 1i25A9 LYS 22 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1i25A9 LYS 22 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1i25A9 LYS 22 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1i25A9 CYS 23 H 0.00 0.11 0.09 -0.55 8.50 8.16 1i25A9 CYS 23 HA -0.13 0.10 0.46 -0.75 4.58 4.25 1i25A9 CYS 23 HB2 0.06 0.05 0.03 -0.04 2.97 3.07 1i25A9 CYS 23 HB3 0.12 -0.05 0.05 -0.04 2.97 3.05 1i25A9 LYS 24 H -0.20 0.05 0.04 -0.55 8.42 7.76 1i25A9 LYS 24 HA -0.02 0.14 0.45 -0.75 4.32 4.12 1i25A9 LYS 24 HB2 -0.25 0.01 0.01 -0.04 1.87 1.59 1i25A9 LYS 24 HB3 0.16 -0.13 0.02 -0.04 1.79 1.80 1i25A9 LYS 24 HG2 -0.07 0.01 0.03 -0.04 1.46 1.39 1i25A9 LYS 24 HG3 -0.27 0.04 -0.04 -0.04 1.46 1.15 1i25A9 LYS 24 HD2 -0.24 0.04 -0.01 -0.04 1.69 1.43 1i25A9 LYS 24 HD3 -0.41 0.00 -0.03 -0.04 1.68 1.20 1i25A9 LYS 24 HE2 0.11 0.02 -0.01 -0.04 2.99 3.07 1i25A9 LYS 24 HE3 0.08 -0.07 0.01 -0.04 2.99 2.97 1i25A9 GLY 25 H 0.07 0.12 0.13 -0.55 8.43 8.20 1i25A9 GLY 25 HA2 0.06 0.14 0.41 -0.51 4.01 4.11 1i25A9 GLY 25 HA3 0.06 0.02 0.33 -0.51 4.01 3.91 1i25A9 GLY 26 H 0.20 0.03 -0.19 -0.55 8.43 7.92 1i25A9 GLY 26 HA2 0.03 0.19 0.67 -0.51 4.01 4.39 1i25A9 GLY 26 HA3 0.06 0.02 0.34 -0.51 4.01 3.91 1i25A9 TRP 27 H 0.22 0.52 -0.74 -0.55 7.97 7.42 1i25A9 TRP 27 HA -0.02 0.06 0.82 -0.75 4.62 4.73 1i25A9 TRP 27 HB2 -0.02 0.04 -0.09 -0.04 3.23 3.12 1i25A9 TRP 27 HB3 -0.02 0.03 -0.13 -0.04 3.23 3.07 1i25A9 TRP 27 HD1 -0.01 -0.21 -0.46 -0.04 7.22 6.50 1i25A9 TRP 27 HE1 -0.01 0.00 -0.04 -0.04 10.20 10.11 1i25A9 TRP 27 HE3 -0.02 0.01 -0.46 -0.04 7.59 7.08 1i25A9 TRP 27 HZ2 -0.01 0.01 0.00 -0.04 7.44 7.40 1i25A9 TRP 27 HZ3 -0.02 0.30 -0.09 -0.04 7.13 7.28 1i25A9 TRP 27 HH2 -0.02 0.02 0.03 -0.04 7.19 7.18 1i25A9 LYS 28 H -0.04 0.53 0.24 -0.55 8.42 8.59 1i25A9 LYS 28 HA 0.04 0.12 0.63 -0.75 4.32 4.35 1i25A9 LYS 28 HB2 -0.04 -0.03 0.05 -0.04 1.87 1.82 1i25A9 LYS 28 HB3 -0.05 0.00 0.08 -0.04 1.79 1.79 1i25A9 LYS 28 HG2 -0.03 0.09 -0.18 -0.04 1.46 1.29 1i25A9 LYS 28 HG3 -0.02 0.01 0.07 -0.04 1.46 1.48 1i25A9 LYS 28 HD2 -0.05 0.01 -0.02 -0.04 1.69 1.58 1i25A9 LYS 28 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.52 1i25A9 LYS 28 HE2 -0.07 -0.02 -0.08 -0.04 2.99 2.78 1i25A9 LYS 28 HE3 -0.07 -0.06 -0.19 -0.04 2.99 2.63 1i25A9 CYS 29 H 0.02 0.17 0.20 -0.55 8.50 8.35 1i25A9 CYS 29 HA 0.05 0.18 1.01 -0.75 4.58 5.08 1i25A9 CYS 29 HB2 0.04 0.01 0.00 -0.04 2.97 2.99 1i25A9 CYS 29 HB3 0.01 -0.02 0.13 -0.04 2.97 3.06 1i25A9 LYS 30 H -0.01 0.52 0.15 -0.55 8.42 8.53 1i25A9 LYS 30 HA -0.26 0.23 0.73 -0.75 4.32 4.26 1i25A9 LYS 30 HB2 -0.07 -0.10 0.07 -0.04 1.87 1.73 1i25A9 LYS 30 HB3 -0.36 -0.08 0.17 -0.04 1.79 1.48 1i25A9 LYS 30 HG2 -0.10 0.04 -0.44 -0.04 1.46 0.91 1i25A9 LYS 30 HG3 -0.04 -0.00 -0.20 -0.04 1.46 1.18 1i25A9 LYS 30 HD2 -0.24 0.02 -0.03 -0.04 1.69 1.40 1i25A9 LYS 30 HD3 -0.10 0.03 -0.10 -0.04 1.68 1.48 1i25A9 LYS 30 HE2 -0.06 -0.08 -0.02 -0.04 2.99 2.79 1i25A9 LYS 30 HE3 -0.07 0.03 -0.02 -0.04 2.99 2.88 1i25A9 PHE 31 H -0.51 0.13 0.14 -0.55 8.34 7.54 1i25A9 PHE 31 HA 0.02 0.12 0.43 -0.75 4.62 4.44 1i25A9 PHE 31 HB2 0.02 -0.08 0.17 -0.04 3.15 3.22 1i25A9 PHE 31 HB3 0.02 0.06 0.06 -0.04 3.06 3.16 1i25A9 PHE 31 HD2 0.02 0.02 0.04 -0.04 7.28 7.32 1i25A9 PHE 31 HE2 0.01 0.03 0.01 -0.04 7.38 7.38 1i25A9 PHE 31 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 1i25A9 ASN 32 H 0.17 0.04 -0.04 -0.55 8.53 8.15 1i25A9 ASN 32 HA 0.09 -0.08 0.76 -0.75 4.76 4.79 1i25A9 ASN 32 HB2 0.13 -0.06 -0.12 -0.04 2.88 2.79 1i25A9 ASN 32 HB3 0.11 0.07 0.15 -0.04 2.79 3.08 1i25A9 ASN 32 HD21 0.06 -0.00 -0.02 -0.04 7.03 7.02 1i25A9 ASN 32 HD22 0.04 0.05 0.03 -0.04 7.74 7.82 1i25A9 MET 33 H 0.06 0.05 -0.02 -0.55 8.47 8.01 1i25A9 MET 33 HA 0.09 0.34 0.77 -0.75 4.52 4.97 1i25A9 MET 33 HB2 0.08 -0.19 -0.09 -0.04 2.15 1.91 1i25A9 MET 33 HB3 0.08 0.04 0.01 -0.04 2.03 2.12 1i25A9 MET 33 HG2 0.14 0.27 0.07 -0.04 2.63 3.07 1i25A9 MET 33 HG3 0.11 -0.04 -0.04 -0.04 2.56 2.55 1i25A9 MET 33 HE3 0.18 0.02 0.07 -0.04 2.10 2.33 1i25A9 CYS 34 H 0.13 0.24 0.16 -0.55 8.50 8.49 1i25A9 CYS 34 HA 0.14 0.24 0.98 -0.75 4.58 5.19 1i25A9 CYS 34 HB2 0.09 -0.02 -0.18 -0.04 2.97 2.81 1i25A9 CYS 34 HB3 0.33 -0.03 -0.05 -0.04 2.97 3.18 1i25A9 VAL 35 H 0.11 0.67 0.23 -0.55 8.24 8.70 1i25A9 VAL 35 HA -0.07 0.15 0.94 -0.75 4.13 4.39 1i25A9 VAL 35 HB -0.08 -0.02 0.03 -0.04 2.12 2.01 1i25A9 VAL 35 HG13 -0.15 0.04 -0.10 -0.04 0.97 0.72 1i25A9 VAL 35 HG23 0.00 0.01 -0.20 -0.04 0.95 0.72 1i25A9 LYS 36 H -1.05 0.13 0.16 -0.55 8.42 7.11 1i25A9 LYS 36 HA -1.64 0.10 0.66 -0.75 4.32 2.69 1i25A9 LYS 36 HB2 -2.35 -0.05 0.15 -0.04 1.87 -0.41 1i25A9 LYS 36 HB3 -0.74 -0.04 0.17 -0.04 1.79 1.14 1i25A9 LYS 36 HG2 -0.72 0.27 0.11 -0.04 1.46 1.08 1i25A9 LYS 36 HG3 -0.67 -0.09 0.05 -0.04 1.46 0.71 1i25A9 LYS 36 HD2 -0.26 -0.08 0.00 -0.04 1.69 1.31 1i25A9 LYS 36 HD3 -0.25 0.15 -0.11 -0.04 1.68 1.42 1i25A9 LYS 36 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.87 1i25A9 LYS 36 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.93 1i25A9 VAL 37 H -0.41 0.33 0.08 -0.55 8.24 7.70 1i25A9 VAL 37 HA -0.18 0.14 0.36 -0.75 4.13 3.70 1i25A9 VAL 37 HB -0.13 -0.02 -0.03 -0.04 2.12 1.90 1i25A9 VAL 37 HG13 -0.09 0.04 0.01 -0.04 0.97 0.88 1i25A9 VAL 37 HG23 -0.08 0.01 0.01 -0.04 0.95 0.85