============================================================================= 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 10.501 5.252 -6.226 -99.200 -91.000 PHE 6 1.000 2.580 -7.397 -3.839 -99.200 -91.000 TRP 27 1.040 -9.819 3.179 -7.211 -99.200 -91.000 TRP6 27 1.020 -8.901 1.198 -8.199 -99.200 -91.000 PHE 31 1.000 -5.947 -9.566 4.447 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i25A8 LEU 1 HA 0.08 -0.06 0.15 -0.75 4.35 3.77 1i25A8 LEU 1 HB2 0.04 -0.02 0.01 -0.04 1.64 1.63 1i25A8 LEU 1 HB3 0.08 0.04 0.07 -0.04 1.64 1.79 1i25A8 LEU 1 HG 0.05 -0.05 0.07 -0.04 1.64 1.67 1i25A8 LEU 1 HD13 0.03 -0.00 0.02 -0.04 0.93 0.94 1i25A8 LEU 1 HD23 0.04 0.07 0.06 -0.04 0.89 1.03 1i25A8 PHE 2 H 0.22 0.05 0.09 -0.55 8.34 8.15 1i25A8 PHE 2 HA 0.00 0.05 0.50 -0.75 4.62 4.42 1i25A8 PHE 2 HB2 0.00 -0.04 0.14 -0.04 3.15 3.21 1i25A8 PHE 2 HB3 0.01 0.04 -0.01 -0.04 3.06 3.06 1i25A8 PHE 2 HD2 0.00 0.06 -0.01 -0.04 7.28 7.29 1i25A8 PHE 2 HE2 -0.00 -0.01 0.00 -0.04 7.38 7.33 1i25A8 PHE 2 HZ -0.00 -0.01 0.01 -0.04 7.32 7.27 1i25A8 GLU 3 H -0.52 0.06 0.16 -0.55 8.60 7.76 1i25A8 GLU 3 HA -0.04 0.06 0.42 -0.75 4.29 3.98 1i25A8 GLU 3 HB2 -0.25 -0.04 0.14 -0.04 2.09 1.90 1i25A8 GLU 3 HB3 -0.12 0.00 -0.09 -0.04 1.99 1.74 1i25A8 GLU 3 HG2 -0.05 0.09 -0.08 -0.04 2.34 2.26 1i25A8 GLU 3 HG3 -0.07 0.01 -0.01 -0.04 2.34 2.23 1i25A8 CYS 4 H 0.02 0.34 0.06 -0.55 8.50 8.37 1i25A8 CYS 4 HA 0.10 0.02 0.68 -0.75 4.58 4.62 1i25A8 CYS 4 HB2 0.05 0.39 0.15 -0.04 2.97 3.51 1i25A8 CYS 4 HB3 0.06 0.05 0.02 -0.04 2.97 3.06 1i25A8 SER 5 H 0.12 0.07 0.19 -0.55 8.46 8.29 1i25A8 SER 5 HA 0.04 0.24 0.77 -0.75 4.49 4.79 1i25A8 SER 5 HB2 0.08 0.01 0.04 -0.04 3.95 4.04 1i25A8 SER 5 HB3 0.08 0.05 -0.04 -0.04 3.93 3.98 1i25A8 PHE 6 H 0.22 -0.02 0.10 -0.55 8.34 8.09 1i25A8 PHE 6 HA 0.03 0.19 0.70 -0.75 4.62 4.79 1i25A8 PHE 6 HB2 0.03 -0.05 0.09 -0.04 3.15 3.18 1i25A8 PHE 6 HB3 0.03 -0.02 0.09 -0.04 3.06 3.13 1i25A8 PHE 6 HD2 0.03 -0.00 0.07 -0.04 7.28 7.34 1i25A8 PHE 6 HE2 0.03 -0.01 0.05 -0.04 7.38 7.41 1i25A8 PHE 6 HZ 0.03 -0.03 0.03 -0.04 7.32 7.31 1i25A8 SER 7 H 0.05 0.15 -0.64 -0.55 8.46 7.48 1i25A8 SER 7 HA -0.05 0.07 0.77 -0.75 4.49 4.53 1i25A8 SER 7 HB2 0.08 -0.16 -0.12 -0.04 3.95 3.71 1i25A8 SER 7 HB3 0.04 0.22 -0.11 -0.04 3.93 4.03 1i25A8 CYS 8 H -0.02 0.11 0.09 -0.55 8.50 8.12 1i25A8 CYS 8 HA -0.00 0.31 0.82 -0.75 4.58 4.95 1i25A8 CYS 8 HB2 -0.01 -0.02 -0.32 -0.04 2.97 2.58 1i25A8 CYS 8 HB3 -0.02 -0.06 -0.25 -0.04 2.97 2.61 1i25A8 GLU 9 H 0.01 -0.06 0.10 -0.55 8.60 8.10 1i25A8 GLU 9 HA -0.00 0.19 0.88 -0.75 4.29 4.60 1i25A8 GLU 9 HB2 0.00 0.25 0.15 -0.04 2.09 2.45 1i25A8 GLU 9 HB3 0.04 -0.11 0.27 -0.04 1.99 2.14 1i25A8 GLU 9 HG2 0.04 -0.07 -0.03 -0.04 2.34 2.24 1i25A8 GLU 9 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 1i25A8 ILE 10 H 0.03 0.08 0.12 -0.55 8.25 7.93 1i25A8 ILE 10 HA 0.02 0.16 0.82 -0.75 4.18 4.42 1i25A8 ILE 10 HB 0.04 0.12 0.07 -0.04 1.89 2.08 1i25A8 ILE 10 HG12 0.03 0.03 -0.06 -0.04 1.49 1.45 1i25A8 ILE 10 HG13 0.04 -0.09 -0.17 -0.04 1.21 0.94 1i25A8 ILE 10 HG23 0.03 -0.02 0.03 -0.04 0.93 0.92 1i25A8 ILE 10 HD13 0.04 0.02 -0.00 -0.04 0.88 0.90 1i25A8 GLU 11 H 0.02 0.13 0.08 -0.55 8.60 8.28 1i25A8 GLU 11 HA 0.02 0.09 0.12 -0.75 4.29 3.77 1i25A8 GLU 11 HB2 0.02 -0.08 0.14 -0.04 2.09 2.13 1i25A8 GLU 11 HB3 0.02 0.06 -0.05 -0.04 1.99 1.99 1i25A8 GLU 11 HG2 0.01 0.05 0.04 -0.04 2.34 2.41 1i25A8 GLU 11 HG3 0.01 -0.02 -0.14 -0.04 2.34 2.15 1i25A8 LYS 12 H 0.03 -0.01 -0.22 -0.55 8.42 7.66 1i25A8 LYS 12 HA 0.04 -0.00 0.53 -0.75 4.32 4.13 1i25A8 LYS 12 HB2 0.03 -0.03 0.06 -0.04 1.87 1.89 1i25A8 LYS 12 HB3 0.03 0.03 -0.00 -0.04 1.79 1.81 1i25A8 LYS 12 HG2 0.02 0.03 -0.09 -0.04 1.46 1.38 1i25A8 LYS 12 HG3 0.03 -0.06 -0.17 -0.04 1.46 1.21 1i25A8 LYS 12 HD2 0.02 -0.00 -0.15 -0.04 1.69 1.52 1i25A8 LYS 12 HD3 0.03 -0.00 -0.06 -0.04 1.68 1.60 1i25A8 LYS 12 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 1i25A8 LYS 12 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1i25A8 GLU 13 H 0.06 0.22 0.26 -0.55 8.60 8.59 1i25A8 GLU 13 HA 0.09 0.17 0.53 -0.75 4.29 4.32 1i25A8 GLU 13 HB2 0.10 0.10 0.08 -0.04 2.09 2.33 1i25A8 GLU 13 HB3 0.08 -0.13 0.19 -0.04 1.99 2.09 1i25A8 GLU 13 HG2 0.25 0.12 0.03 -0.04 2.34 2.69 1i25A8 GLU 13 HG3 0.23 -0.11 -0.09 -0.04 2.34 2.33 1i25A8 GLY 14 H 0.05 0.07 -0.07 -0.55 8.43 7.93 1i25A8 GLY 14 HA2 0.04 0.04 0.22 -0.51 4.01 3.79 1i25A8 GLY 14 HA3 0.05 0.21 0.69 -0.51 4.01 4.45 1i25A8 ASP 15 H 0.04 0.08 -0.02 -0.55 8.40 7.95 1i25A8 ASP 15 HA 0.01 0.15 0.57 -0.75 4.63 4.60 1i25A8 ASP 15 HB2 0.01 -0.07 0.14 -0.04 2.71 2.75 1i25A8 ASP 15 HB3 -0.00 0.04 0.00 -0.04 2.70 2.70 1i25A8 LYS 16 H 0.03 0.02 0.11 -0.55 8.42 8.02 1i25A8 LYS 16 HA 0.02 0.22 0.62 -0.75 4.32 4.42 1i25A8 LYS 16 HB2 0.02 0.09 0.00 -0.04 1.87 1.94 1i25A8 LYS 16 HB3 0.01 0.06 -0.28 -0.04 1.79 1.54 1i25A8 LYS 16 HG2 0.03 -0.15 -0.05 -0.04 1.46 1.25 1i25A8 LYS 16 HG3 0.04 0.02 -0.37 -0.04 1.46 1.11 1i25A8 LYS 16 HD2 0.03 0.07 -0.11 -0.04 1.69 1.63 1i25A8 LYS 16 HD3 0.00 -0.00 -0.09 -0.04 1.68 1.55 1i25A8 LYS 16 HE2 0.07 -0.06 -0.09 -0.04 2.99 2.87 1i25A8 LYS 16 HE3 0.07 0.04 -0.08 -0.04 2.99 2.98 1i25A8 PRO 17 HA 0.03 -0.01 0.46 -0.51 4.44 4.42 1i25A8 PRO 17 HB2 0.02 0.08 0.07 -0.04 2.28 2.41 1i25A8 PRO 17 HB3 0.02 -0.00 0.07 -0.04 2.02 2.06 1i25A8 PRO 17 HG2 0.02 0.05 0.15 -0.04 2.03 2.21 1i25A8 PRO 17 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1i25A8 PRO 17 HD2 0.02 0.11 0.17 -0.04 3.68 3.94 1i25A8 PRO 17 HD3 0.02 0.15 0.14 -0.04 3.65 3.92 1i25A8 CYS 18 H 0.04 0.17 0.31 -0.55 8.50 8.47 1i25A8 CYS 18 HA 0.06 0.18 0.76 -0.75 4.58 4.82 1i25A8 CYS 18 HB2 0.07 0.06 -0.00 -0.04 2.97 3.06 1i25A8 CYS 18 HB3 0.08 -0.10 -0.08 -0.04 2.97 2.83 1i25A8 LYS 19 H 0.03 0.35 0.11 -0.55 8.42 8.35 1i25A8 LYS 19 HA 0.01 0.05 0.51 -0.75 4.32 4.14 1i25A8 LYS 19 HB2 0.00 0.12 -0.03 -0.04 1.87 1.93 1i25A8 LYS 19 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.71 1i25A8 LYS 19 HG2 -0.01 0.02 0.05 -0.04 1.46 1.48 1i25A8 LYS 19 HG3 0.00 -0.10 0.12 -0.04 1.46 1.44 1i25A8 LYS 19 HD2 0.01 0.03 -0.05 -0.04 1.69 1.64 1i25A8 LYS 19 HD3 -0.01 0.07 -0.01 -0.04 1.68 1.69 1i25A8 LYS 19 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1i25A8 LYS 19 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.92 1i25A8 LYS 20 H 0.00 0.06 0.13 -0.55 8.42 8.06 1i25A8 LYS 20 HA 0.01 0.14 0.40 -0.75 4.32 4.12 1i25A8 LYS 20 HB2 0.00 0.08 -0.08 -0.04 1.87 1.83 1i25A8 LYS 20 HB3 0.00 -0.05 0.02 -0.04 1.79 1.73 1i25A8 LYS 20 HG2 -0.00 -0.01 0.00 -0.04 1.46 1.41 1i25A8 LYS 20 HG3 -0.01 -0.06 0.10 -0.04 1.46 1.45 1i25A8 LYS 20 HD2 -0.01 -0.04 -0.15 -0.04 1.69 1.45 1i25A8 LYS 20 HD3 -0.01 0.07 -0.59 -0.04 1.68 1.11 1i25A8 LYS 20 HE2 -0.00 0.08 -0.12 -0.04 2.99 2.90 1i25A8 LYS 20 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1i25A8 LYS 21 H 0.00 0.26 0.14 -0.55 8.42 8.26 1i25A8 LYS 21 HA -0.02 0.08 0.88 -0.75 4.32 4.50 1i25A8 LYS 21 HB2 -0.01 -0.01 -0.04 -0.04 1.87 1.77 1i25A8 LYS 21 HB3 -0.01 0.01 0.10 -0.04 1.79 1.85 1i25A8 LYS 21 HG2 -0.04 -0.08 0.12 -0.04 1.46 1.42 1i25A8 LYS 21 HG3 -0.03 -0.06 -0.04 -0.04 1.46 1.29 1i25A8 LYS 21 HD2 -0.03 -0.03 -0.23 -0.04 1.69 1.36 1i25A8 LYS 21 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.57 1i25A8 LYS 21 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.85 1i25A8 LYS 21 HE3 -0.00 -0.01 0.06 -0.04 2.99 2.99 1i25A8 LYS 22 H -0.02 0.11 0.14 -0.55 8.42 8.10 1i25A8 LYS 22 HA -0.00 0.18 0.85 -0.75 4.32 4.59 1i25A8 LYS 22 HB2 0.00 0.01 0.12 -0.04 1.87 1.96 1i25A8 LYS 22 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 1i25A8 LYS 22 HG2 -0.02 -0.09 0.07 -0.04 1.46 1.38 1i25A8 LYS 22 HG3 -0.02 0.22 -0.20 -0.04 1.46 1.42 1i25A8 LYS 22 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.65 1i25A8 LYS 22 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 1i25A8 LYS 22 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1i25A8 LYS 22 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1i25A8 CYS 23 H 0.02 0.12 0.12 -0.55 8.50 8.22 1i25A8 CYS 23 HA -0.06 0.15 0.67 -0.75 4.58 4.58 1i25A8 CYS 23 HB2 0.12 0.20 -0.00 -0.04 2.97 3.25 1i25A8 CYS 23 HB3 0.20 -0.19 0.01 -0.04 2.97 2.95 1i25A8 LYS 24 H -0.05 0.02 0.05 -0.55 8.42 7.88 1i25A8 LYS 24 HA -0.01 0.15 0.45 -0.75 4.32 4.15 1i25A8 LYS 24 HB2 -0.37 0.03 0.07 -0.04 1.87 1.56 1i25A8 LYS 24 HB3 0.27 -0.10 -0.08 -0.04 1.79 1.83 1i25A8 LYS 24 HG2 -0.03 0.06 0.11 -0.04 1.46 1.56 1i25A8 LYS 24 HG3 -0.13 0.06 0.02 -0.04 1.46 1.37 1i25A8 LYS 24 HD2 0.13 -0.23 0.09 -0.04 1.69 1.64 1i25A8 LYS 24 HD3 0.04 0.07 0.05 -0.04 1.68 1.80 1i25A8 LYS 24 HE2 0.14 0.02 -0.03 -0.04 2.99 3.07 1i25A8 LYS 24 HE3 0.22 -0.00 -0.00 -0.04 2.99 3.17 1i25A8 GLY 25 H 0.08 0.12 0.14 -0.55 8.43 8.22 1i25A8 GLY 25 HA2 0.06 0.16 0.45 -0.51 4.01 4.17 1i25A8 GLY 25 HA3 0.06 0.02 0.35 -0.51 4.01 3.94 1i25A8 GLY 26 H 0.20 0.04 -0.13 -0.55 8.43 8.00 1i25A8 GLY 26 HA2 0.03 0.22 0.64 -0.51 4.01 4.38 1i25A8 GLY 26 HA3 0.07 -0.01 0.34 -0.51 4.01 3.90 1i25A8 TRP 27 H 0.23 0.54 -0.86 -0.55 7.97 7.33 1i25A8 TRP 27 HA -0.01 -0.01 0.85 -0.75 4.62 4.70 1i25A8 TRP 27 HB2 -0.01 -0.06 -0.06 -0.04 3.23 3.06 1i25A8 TRP 27 HB3 -0.01 0.01 -0.15 -0.04 3.23 3.04 1i25A8 TRP 27 HD1 -0.01 -0.20 -0.45 -0.04 7.22 6.52 1i25A8 TRP 27 HE1 -0.00 0.02 -0.06 -0.04 10.20 10.12 1i25A8 TRP 27 HE3 -0.01 0.01 -0.51 -0.04 7.59 7.03 1i25A8 TRP 27 HZ2 -0.00 0.02 -0.01 -0.04 7.44 7.41 1i25A8 TRP 27 HZ3 -0.00 0.18 -0.20 -0.04 7.13 7.07 1i25A8 TRP 27 HH2 0.00 0.04 -0.01 -0.04 7.19 7.18 1i25A8 LYS 28 H 0.00 0.61 0.21 -0.55 8.42 8.70 1i25A8 LYS 28 HA 0.06 0.16 0.94 -0.75 4.32 4.72 1i25A8 LYS 28 HB2 -0.04 -0.05 0.02 -0.04 1.87 1.76 1i25A8 LYS 28 HB3 -0.03 0.05 -0.06 -0.04 1.79 1.71 1i25A8 LYS 28 HG2 0.02 0.08 -0.25 -0.04 1.46 1.26 1i25A8 LYS 28 HG3 -0.02 -0.03 -0.06 -0.04 1.46 1.31 1i25A8 LYS 28 HD2 -0.01 0.04 0.10 -0.04 1.69 1.78 1i25A8 LYS 28 HD3 0.00 0.02 0.06 -0.04 1.68 1.72 1i25A8 LYS 28 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 1i25A8 LYS 28 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 1i25A8 CYS 29 H 0.03 0.18 0.14 -0.55 8.50 8.30 1i25A8 CYS 29 HA 0.03 0.15 0.89 -0.75 4.58 4.90 1i25A8 CYS 29 HB2 -0.00 -0.08 -0.39 -0.04 2.97 2.45 1i25A8 CYS 29 HB3 0.05 -0.10 -0.12 -0.04 2.97 2.76 1i25A8 LYS 30 H -0.04 0.36 0.15 -0.55 8.42 8.34 1i25A8 LYS 30 HA -0.22 0.20 0.60 -0.75 4.32 4.15 1i25A8 LYS 30 HB2 -0.04 -0.07 0.22 -0.04 1.87 1.94 1i25A8 LYS 30 HB3 -0.31 -0.00 0.17 -0.04 1.79 1.61 1i25A8 LYS 30 HG2 -0.10 0.07 -0.20 -0.04 1.46 1.19 1i25A8 LYS 30 HG3 -0.04 0.04 0.02 -0.04 1.46 1.45 1i25A8 LYS 30 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1i25A8 LYS 30 HD3 -0.15 0.00 0.00 -0.04 1.68 1.49 1i25A8 LYS 30 HE2 -0.07 0.00 -0.04 -0.04 2.99 2.85 1i25A8 LYS 30 HE3 -0.06 0.06 -0.07 -0.04 2.99 2.88 1i25A8 PHE 31 H -0.12 0.10 0.12 -0.55 8.34 7.89 1i25A8 PHE 31 HA -0.02 0.13 0.44 -0.75 4.62 4.41 1i25A8 PHE 31 HB2 -0.04 -0.10 0.20 -0.04 3.15 3.16 1i25A8 PHE 31 HB3 -0.03 0.07 0.07 -0.04 3.06 3.13 1i25A8 PHE 31 HD2 -0.01 0.00 0.06 -0.04 7.28 7.29 1i25A8 PHE 31 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 1i25A8 PHE 31 HZ -0.01 0.02 0.00 -0.04 7.32 7.29 1i25A8 ASN 32 H 0.08 0.07 -0.03 -0.55 8.53 8.10 1i25A8 ASN 32 HA -0.05 -0.13 0.62 -0.75 4.76 4.44 1i25A8 ASN 32 HB2 -0.12 -0.06 0.04 -0.04 2.88 2.70 1i25A8 ASN 32 HB3 -0.30 0.42 0.35 -0.04 2.79 3.21 1i25A8 ASN 32 HD21 0.03 -0.03 -0.04 -0.04 7.03 6.95 1i25A8 ASN 32 HD22 0.05 0.02 0.01 -0.04 7.74 7.77 1i25A8 MET 33 H -0.04 0.09 -0.20 -0.55 8.47 7.77 1i25A8 MET 33 HA -0.11 0.23 0.72 -0.75 4.52 4.60 1i25A8 MET 33 HB2 -0.04 -0.17 -0.12 -0.04 2.15 1.78 1i25A8 MET 33 HB3 0.00 0.04 -0.08 -0.04 2.03 1.96 1i25A8 MET 33 HG2 -0.23 0.19 0.05 -0.04 2.63 2.60 1i25A8 MET 33 HG3 -0.04 -0.03 -0.04 -0.04 2.56 2.41 1i25A8 MET 33 HE3 0.08 -0.01 -0.00 -0.04 2.10 2.13 1i25A8 CYS 34 H 0.03 0.22 0.03 -0.55 8.50 8.23 1i25A8 CYS 34 HA 0.12 0.02 0.42 -0.75 4.58 4.39 1i25A8 CYS 34 HB2 0.05 0.07 -0.05 -0.04 2.97 3.00 1i25A8 CYS 34 HB3 0.10 0.01 0.05 -0.04 2.97 3.09 1i25A8 VAL 35 H 0.18 0.38 -0.03 -0.55 8.24 8.22 1i25A8 VAL 35 HA 0.14 0.10 0.80 -0.75 4.13 4.42 1i25A8 VAL 35 HB -0.02 0.15 0.10 -0.04 2.12 2.30 1i25A8 VAL 35 HG13 -0.10 0.04 -0.04 -0.04 0.97 0.83 1i25A8 VAL 35 HG23 0.04 0.02 -0.30 -0.04 0.95 0.67 1i25A8 LYS 36 H -0.85 0.12 0.13 -0.55 8.42 7.27 1i25A8 LYS 36 HA -1.79 0.03 0.58 -0.75 4.32 2.39 1i25A8 LYS 36 HB2 -1.81 -0.02 0.16 -0.04 1.87 0.15 1i25A8 LYS 36 HB3 -0.68 0.02 0.10 -0.04 1.79 1.19 1i25A8 LYS 36 HG2 -1.06 0.22 0.20 -0.04 1.46 0.78 1i25A8 LYS 36 HG3 -1.04 -0.04 0.05 -0.04 1.46 0.39 1i25A8 LYS 36 HD2 -0.28 -0.01 0.01 -0.04 1.69 1.37 1i25A8 LYS 36 HD3 -0.34 -0.01 -0.09 -0.04 1.68 1.20 1i25A8 LYS 36 HE2 -0.08 -0.02 0.02 -0.04 2.99 2.87 1i25A8 LYS 36 HE3 -0.09 -0.00 0.00 -0.04 2.99 2.86 1i25A8 VAL 37 H -0.45 0.42 0.13 -0.55 8.24 7.78 1i25A8 VAL 37 HA -0.17 0.18 0.46 -0.75 4.13 3.84 1i25A8 VAL 37 HB -0.11 -0.05 -0.11 -0.04 2.12 1.81 1i25A8 VAL 37 HG13 -0.09 0.03 -0.04 -0.04 0.97 0.82 1i25A8 VAL 37 HG23 -0.07 0.01 -0.01 -0.04 0.95 0.84