============================================================================= 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 -5.315 10.508 7.017 -99.200 -91.000 PHE 6 1.000 -0.604 -4.664 6.893 -99.200 -91.000 TRP 27 1.040 11.885 1.614 0.089 -99.200 -91.000 TRP6 27 1.020 11.276 0.368 2.044 -99.200 -91.000 PHE 31 1.000 0.116 -11.037 -4.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i25A1 LEU 1 HA 0.07 -0.06 0.18 -0.75 4.35 3.79 1i25A1 LEU 1 HB2 0.01 -0.03 0.01 -0.04 1.64 1.58 1i25A1 LEU 1 HB3 0.03 -0.02 -0.19 -0.04 1.64 1.42 1i25A1 LEU 1 HG 0.03 -0.00 -0.02 -0.04 1.64 1.61 1i25A1 LEU 1 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1i25A1 LEU 1 HD23 0.02 0.01 -0.21 -0.04 0.89 0.67 1i25A1 PHE 2 H 0.23 0.08 0.08 -0.55 8.34 8.17 1i25A1 PHE 2 HA -0.00 0.07 0.48 -0.75 4.62 4.42 1i25A1 PHE 2 HB2 0.00 -0.02 0.14 -0.04 3.15 3.23 1i25A1 PHE 2 HB3 0.00 0.08 -0.03 -0.04 3.06 3.07 1i25A1 PHE 2 HD2 -0.00 0.04 0.02 -0.04 7.28 7.30 1i25A1 PHE 2 HE2 -0.00 -0.00 0.01 -0.04 7.38 7.34 1i25A1 PHE 2 HZ -0.00 -0.01 0.01 -0.04 7.32 7.27 1i25A1 GLU 3 H -0.07 0.07 0.13 -0.55 8.60 8.19 1i25A1 GLU 3 HA 0.02 0.03 0.31 -0.75 4.29 3.90 1i25A1 GLU 3 HB2 -0.05 -0.02 0.11 -0.04 2.09 2.10 1i25A1 GLU 3 HB3 0.06 -0.01 -0.08 -0.04 1.99 1.92 1i25A1 GLU 3 HG2 -0.01 -0.06 -0.04 -0.04 2.34 2.19 1i25A1 GLU 3 HG3 0.01 0.05 -0.22 -0.04 2.34 2.14 1i25A1 CYS 4 H 0.05 0.40 0.09 -0.55 8.50 8.48 1i25A1 CYS 4 HA 0.09 -0.01 0.52 -0.75 4.58 4.42 1i25A1 CYS 4 HB2 0.05 0.32 0.14 -0.04 2.97 3.43 1i25A1 CYS 4 HB3 0.05 0.29 0.12 -0.04 2.97 3.39 1i25A1 SER 5 H 0.10 0.11 0.17 -0.55 8.46 8.30 1i25A1 SER 5 HA 0.05 0.17 0.60 -0.75 4.49 4.56 1i25A1 SER 5 HB2 0.10 -0.04 0.13 -0.04 3.95 4.09 1i25A1 SER 5 HB3 0.08 0.01 0.01 -0.04 3.93 4.00 1i25A1 PHE 6 H 0.21 0.02 0.06 -0.55 8.34 8.07 1i25A1 PHE 6 HA 0.03 0.16 0.66 -0.75 4.62 4.71 1i25A1 PHE 6 HB2 0.02 -0.08 0.11 -0.04 3.15 3.15 1i25A1 PHE 6 HB3 0.02 0.05 0.11 -0.04 3.06 3.20 1i25A1 PHE 6 HD2 0.03 0.02 0.09 -0.04 7.28 7.38 1i25A1 PHE 6 HE2 0.03 -0.03 0.06 -0.04 7.38 7.40 1i25A1 PHE 6 HZ 0.03 -0.04 0.05 -0.04 7.32 7.31 1i25A1 SER 7 H 0.07 0.11 -0.72 -0.55 8.46 7.38 1i25A1 SER 7 HA 0.00 0.04 0.69 -0.75 4.49 4.47 1i25A1 SER 7 HB2 0.10 -0.20 -0.34 -0.04 3.95 3.46 1i25A1 SER 7 HB3 0.05 0.22 -0.09 -0.04 3.93 4.06 1i25A1 CYS 8 H -0.00 0.03 -0.02 -0.55 8.50 7.96 1i25A1 CYS 8 HA 0.01 0.17 0.84 -0.75 4.58 4.85 1i25A1 CYS 8 HB2 0.01 -0.02 -0.15 -0.04 2.97 2.77 1i25A1 CYS 8 HB3 0.02 -0.05 -0.07 -0.04 2.97 2.82 1i25A1 GLU 9 H 0.00 0.00 0.09 -0.55 8.60 8.15 1i25A1 GLU 9 HA -0.01 0.09 0.53 -0.75 4.29 4.15 1i25A1 GLU 9 HB2 -0.02 0.19 0.13 -0.04 2.09 2.35 1i25A1 GLU 9 HB3 -0.04 0.11 0.30 -0.04 1.99 2.32 1i25A1 GLU 9 HG2 -0.15 -0.05 0.01 -0.04 2.34 2.11 1i25A1 GLU 9 HG3 -0.07 -0.04 -0.21 -0.04 2.34 1.99 1i25A1 ILE 10 H -0.01 0.08 0.06 -0.55 8.25 7.83 1i25A1 ILE 10 HA -0.01 0.19 0.75 -0.75 4.18 4.36 1i25A1 ILE 10 HB 0.00 0.03 0.05 -0.04 1.89 1.93 1i25A1 ILE 10 HG12 -0.05 0.01 -0.03 -0.04 1.49 1.38 1i25A1 ILE 10 HG13 -0.05 0.03 -0.32 -0.04 1.21 0.82 1i25A1 ILE 10 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1i25A1 ILE 10 HD13 -0.07 0.02 0.05 -0.04 0.88 0.84 1i25A1 GLU 11 H 0.00 0.15 0.01 -0.55 8.60 8.22 1i25A1 GLU 11 HA 0.02 0.22 0.34 -0.75 4.29 4.12 1i25A1 GLU 11 HB2 0.01 -0.07 0.13 -0.04 2.09 2.12 1i25A1 GLU 11 HB3 0.02 0.23 0.30 -0.04 1.99 2.49 1i25A1 GLU 11 HG2 0.01 -0.02 -0.31 -0.04 2.34 1.98 1i25A1 GLU 11 HG3 0.00 -0.02 -0.18 -0.04 2.34 2.11 1i25A1 LYS 12 H 0.03 0.29 -0.78 -0.55 8.42 7.40 1i25A1 LYS 12 HA 0.03 0.13 0.81 -0.75 4.32 4.54 1i25A1 LYS 12 HB2 0.02 -0.08 -0.15 -0.04 1.87 1.62 1i25A1 LYS 12 HB3 0.04 0.04 -0.11 -0.04 1.79 1.72 1i25A1 LYS 12 HG2 0.02 -0.00 -0.13 -0.04 1.46 1.31 1i25A1 LYS 12 HG3 0.02 0.09 -0.13 -0.04 1.46 1.40 1i25A1 LYS 12 HD2 0.01 -0.03 -0.12 -0.04 1.69 1.51 1i25A1 LYS 12 HD3 0.02 0.00 -0.10 -0.04 1.68 1.56 1i25A1 LYS 12 HE2 0.01 0.02 -0.09 -0.04 2.99 2.89 1i25A1 LYS 12 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1i25A1 GLU 13 H 0.05 0.35 0.06 -0.55 8.60 8.51 1i25A1 GLU 13 HA 0.14 0.13 0.46 -0.75 4.29 4.26 1i25A1 GLU 13 HB2 0.07 0.03 0.03 -0.04 2.09 2.18 1i25A1 GLU 13 HB3 0.04 -0.07 0.14 -0.04 1.99 2.06 1i25A1 GLU 13 HG2 0.11 0.08 0.05 -0.04 2.34 2.54 1i25A1 GLU 13 HG3 0.10 -0.15 0.04 -0.04 2.34 2.29 1i25A1 GLY 14 H 0.03 0.11 -0.09 -0.55 8.43 7.94 1i25A1 GLY 14 HA2 0.03 0.06 0.23 -0.51 4.01 3.82 1i25A1 GLY 14 HA3 0.01 0.15 0.57 -0.51 4.01 4.23 1i25A1 ASP 15 H -0.00 0.04 0.05 -0.55 8.40 7.95 1i25A1 ASP 15 HA -0.00 0.21 0.81 -0.75 4.63 4.90 1i25A1 ASP 15 HB2 -0.02 0.01 0.01 -0.04 2.71 2.66 1i25A1 ASP 15 HB3 -0.01 -0.04 0.10 -0.04 2.70 2.71 1i25A1 LYS 16 H 0.01 -0.04 0.16 -0.55 8.42 8.00 1i25A1 LYS 16 HA 0.01 0.25 0.88 -0.75 4.32 4.71 1i25A1 LYS 16 HB2 0.01 0.10 0.11 -0.04 1.87 2.06 1i25A1 LYS 16 HB3 0.00 -0.02 -0.12 -0.04 1.79 1.61 1i25A1 LYS 16 HG2 0.02 -0.17 0.03 -0.04 1.46 1.30 1i25A1 LYS 16 HG3 0.02 0.15 -0.07 -0.04 1.46 1.52 1i25A1 LYS 16 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.55 1i25A1 LYS 16 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.58 1i25A1 LYS 16 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1i25A1 LYS 16 HE3 -0.00 0.07 -0.01 -0.04 2.99 3.01 1i25A1 PRO 17 HA 0.03 0.10 0.56 -0.51 4.44 4.62 1i25A1 PRO 17 HB2 0.02 0.09 0.04 -0.04 2.28 2.39 1i25A1 PRO 17 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 1i25A1 PRO 17 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 1i25A1 PRO 17 HG3 0.02 0.04 0.09 -0.04 2.03 2.13 1i25A1 PRO 17 HD2 0.02 0.08 0.24 -0.04 3.68 3.98 1i25A1 PRO 17 HD3 0.01 0.16 0.20 -0.04 3.65 3.98 1i25A1 CYS 18 H 0.03 0.52 0.26 -0.55 8.50 8.77 1i25A1 CYS 18 HA 0.06 0.14 0.57 -0.75 4.58 4.59 1i25A1 CYS 18 HB2 0.07 0.03 -0.03 -0.04 2.97 2.99 1i25A1 CYS 18 HB3 0.06 0.03 -0.28 -0.04 2.97 2.74 1i25A1 LYS 19 H 0.04 0.42 0.07 -0.55 8.42 8.39 1i25A1 LYS 19 HA 0.01 0.13 0.68 -0.75 4.32 4.39 1i25A1 LYS 19 HB2 -0.00 -0.03 -0.14 -0.04 1.87 1.65 1i25A1 LYS 19 HB3 -0.01 -0.00 0.04 -0.04 1.79 1.78 1i25A1 LYS 19 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.27 1i25A1 LYS 19 HG3 0.00 0.11 -0.25 -0.04 1.46 1.28 1i25A1 LYS 19 HD2 -0.04 0.18 0.00 -0.04 1.69 1.79 1i25A1 LYS 19 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.53 1i25A1 LYS 19 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.89 1i25A1 LYS 19 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.90 1i25A1 LYS 20 H -0.00 0.10 0.11 -0.55 8.42 8.08 1i25A1 LYS 20 HA 0.01 0.16 0.46 -0.75 4.32 4.20 1i25A1 LYS 20 HB2 -0.00 -0.07 0.12 -0.04 1.87 1.88 1i25A1 LYS 20 HB3 -0.00 -0.02 -0.02 -0.04 1.79 1.71 1i25A1 LYS 20 HG2 0.00 0.22 0.00 -0.04 1.46 1.64 1i25A1 LYS 20 HG3 0.00 -0.04 -0.12 -0.04 1.46 1.25 1i25A1 LYS 20 HD2 -0.00 -0.06 -0.04 -0.04 1.69 1.55 1i25A1 LYS 20 HD3 -0.00 0.09 0.03 -0.04 1.68 1.75 1i25A1 LYS 20 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1i25A1 LYS 20 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.89 1i25A1 LYS 21 H 0.01 0.27 0.24 -0.55 8.42 8.39 1i25A1 LYS 21 HA -0.01 0.05 0.70 -0.75 4.32 4.31 1i25A1 LYS 21 HB2 0.01 -0.00 0.01 -0.04 1.87 1.85 1i25A1 LYS 21 HB3 0.01 0.08 0.17 -0.04 1.79 2.02 1i25A1 LYS 21 HG2 -0.02 -0.11 -0.40 -0.04 1.46 0.89 1i25A1 LYS 21 HG3 -0.02 -0.03 -0.20 -0.04 1.46 1.17 1i25A1 LYS 21 HD2 0.01 0.21 -0.12 -0.04 1.69 1.76 1i25A1 LYS 21 HD3 -0.02 -0.06 -0.08 -0.04 1.68 1.48 1i25A1 LYS 21 HE2 -0.03 -0.05 -0.08 -0.04 2.99 2.79 1i25A1 LYS 21 HE3 -0.04 0.04 -0.12 -0.04 2.99 2.83 1i25A1 LYS 22 H -0.02 0.13 0.10 -0.55 8.42 8.08 1i25A1 LYS 22 HA -0.00 0.10 0.67 -0.75 4.32 4.33 1i25A1 LYS 22 HB2 -0.02 -0.05 0.18 -0.04 1.87 1.94 1i25A1 LYS 22 HB3 -0.01 0.06 0.05 -0.04 1.79 1.84 1i25A1 LYS 22 HG2 -0.01 0.02 -0.13 -0.04 1.46 1.29 1i25A1 LYS 22 HG3 -0.01 -0.03 0.00 -0.04 1.46 1.38 1i25A1 LYS 22 HD2 0.00 0.07 -0.00 -0.04 1.69 1.72 1i25A1 LYS 22 HD3 0.00 0.02 -0.02 -0.04 1.68 1.65 1i25A1 LYS 22 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1i25A1 LYS 22 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1i25A1 CYS 23 H 0.00 0.16 0.10 -0.55 8.50 8.22 1i25A1 CYS 23 HA -0.09 0.05 0.36 -0.75 4.58 4.14 1i25A1 CYS 23 HB2 0.03 0.03 0.03 -0.04 2.97 3.02 1i25A1 CYS 23 HB3 0.09 0.16 -0.11 -0.04 2.97 3.07 1i25A1 LYS 24 H -0.22 0.03 0.05 -0.55 8.42 7.73 1i25A1 LYS 24 HA -0.04 0.11 0.38 -0.75 4.32 4.01 1i25A1 LYS 24 HB2 -0.54 0.00 0.06 -0.04 1.87 1.34 1i25A1 LYS 24 HB3 0.17 -0.14 -0.00 -0.04 1.79 1.77 1i25A1 LYS 24 HG2 -0.26 0.05 0.02 -0.04 1.46 1.23 1i25A1 LYS 24 HG3 -0.35 0.03 0.01 -0.04 1.46 1.11 1i25A1 LYS 24 HD2 0.03 -0.08 0.07 -0.04 1.69 1.67 1i25A1 LYS 24 HD3 -0.04 0.05 0.07 -0.04 1.68 1.72 1i25A1 LYS 24 HE2 -0.10 0.02 0.00 -0.04 2.99 2.87 1i25A1 LYS 24 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1i25A1 GLY 25 H 0.07 0.12 0.16 -0.55 8.43 8.23 1i25A1 GLY 25 HA2 0.07 0.18 0.47 -0.51 4.01 4.22 1i25A1 GLY 25 HA3 0.06 0.02 0.34 -0.51 4.01 3.93 1i25A1 GLY 26 H 0.22 0.01 -0.14 -0.55 8.43 7.97 1i25A1 GLY 26 HA2 0.07 0.19 0.59 -0.51 4.01 4.35 1i25A1 GLY 26 HA3 0.12 -0.01 0.30 -0.51 4.01 3.92 1i25A1 TRP 27 H 0.32 0.35 -0.87 -0.55 7.97 7.23 1i25A1 TRP 27 HA -0.00 0.03 0.81 -0.75 4.62 4.70 1i25A1 TRP 27 HB2 -0.00 0.05 -0.08 -0.04 3.23 3.15 1i25A1 TRP 27 HB3 -0.00 0.02 -0.25 -0.04 3.23 2.96 1i25A1 TRP 27 HD1 0.00 -0.21 -0.43 -0.04 7.22 6.55 1i25A1 TRP 27 HE1 0.00 0.02 -0.08 -0.04 10.20 10.10 1i25A1 TRP 27 HE3 -0.01 0.01 -0.52 -0.04 7.59 7.03 1i25A1 TRP 27 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.40 1i25A1 TRP 27 HZ3 -0.01 0.23 0.01 -0.04 7.13 7.32 1i25A1 TRP 27 HH2 0.00 0.02 0.01 -0.04 7.19 7.18 1i25A1 LYS 28 H 0.05 0.75 0.17 -0.55 8.42 8.84 1i25A1 LYS 28 HA 0.08 0.17 0.86 -0.75 4.32 4.67 1i25A1 LYS 28 HB2 0.00 -0.06 -0.09 -0.04 1.87 1.68 1i25A1 LYS 28 HB3 -0.00 0.09 0.04 -0.04 1.79 1.87 1i25A1 LYS 28 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.29 1i25A1 LYS 28 HG3 0.04 0.13 -0.25 -0.04 1.46 1.33 1i25A1 LYS 28 HD2 0.03 0.02 0.04 -0.04 1.69 1.75 1i25A1 LYS 28 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1i25A1 LYS 28 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1i25A1 LYS 28 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1i25A1 CYS 29 H 0.07 0.19 0.11 -0.55 8.50 8.33 1i25A1 CYS 29 HA 0.08 -0.04 0.56 -0.75 4.58 4.43 1i25A1 CYS 29 HB2 0.05 0.03 0.13 -0.04 2.97 3.14 1i25A1 CYS 29 HB3 0.04 0.04 -0.11 -0.04 2.97 2.91 1i25A1 LYS 30 H 0.06 0.35 0.13 -0.55 8.42 8.41 1i25A1 LYS 30 HA 0.13 0.21 0.71 -0.75 4.32 4.61 1i25A1 LYS 30 HB2 0.05 0.18 0.18 -0.04 1.87 2.23 1i25A1 LYS 30 HB3 0.08 -0.18 0.23 -0.04 1.79 1.88 1i25A1 LYS 30 HG2 0.09 -0.12 0.15 -0.04 1.46 1.53 1i25A1 LYS 30 HG3 0.07 0.08 0.04 -0.04 1.46 1.61 1i25A1 LYS 30 HD2 -0.02 0.03 0.00 -0.04 1.69 1.67 1i25A1 LYS 30 HD3 -0.01 0.04 0.03 -0.04 1.68 1.70 1i25A1 LYS 30 HE2 -0.11 -0.04 0.05 -0.04 2.99 2.85 1i25A1 LYS 30 HE3 -0.15 0.00 0.04 -0.04 2.99 2.84 1i25A1 PHE 31 H 0.38 0.14 0.15 -0.55 8.34 8.46 1i25A1 PHE 31 HA -0.00 0.10 0.43 -0.75 4.62 4.39 1i25A1 PHE 31 HB2 -0.01 -0.06 0.22 -0.04 3.15 3.26 1i25A1 PHE 31 HB3 -0.00 0.08 0.05 -0.04 3.06 3.14 1i25A1 PHE 31 HD2 0.00 -0.05 0.03 -0.04 7.28 7.22 1i25A1 PHE 31 HE2 0.00 0.02 0.01 -0.04 7.38 7.37 1i25A1 PHE 31 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 1i25A1 ASN 32 H 0.12 0.08 -0.01 -0.55 8.53 8.18 1i25A1 ASN 32 HA -0.00 -0.00 0.79 -0.75 4.76 4.79 1i25A1 ASN 32 HB2 0.04 -0.06 0.08 -0.04 2.88 2.89 1i25A1 ASN 32 HB3 -0.00 0.25 0.32 -0.04 2.79 3.32 1i25A1 ASN 32 HD21 0.05 -0.00 0.19 -0.04 7.03 7.22 1i25A1 ASN 32 HD22 0.04 -0.05 0.02 -0.04 7.74 7.71 1i25A1 MET 33 H -0.00 0.08 -0.18 -0.55 8.47 7.81 1i25A1 MET 33 HA -0.19 0.19 0.59 -0.75 4.52 4.34 1i25A1 MET 33 HB2 -0.14 -0.09 -0.35 -0.04 2.15 1.54 1i25A1 MET 33 HB3 -0.05 -0.02 -0.05 -0.04 2.03 1.87 1i25A1 MET 33 HG2 -0.38 0.12 0.17 -0.04 2.63 2.51 1i25A1 MET 33 HG3 -0.17 -0.02 -0.01 -0.04 2.56 2.32 1i25A1 MET 33 HE3 -0.02 0.04 0.09 -0.04 2.10 2.17 1i25A1 CYS 34 H 0.01 0.23 0.07 -0.55 8.50 8.26 1i25A1 CYS 34 HA 0.12 0.11 0.76 -0.75 4.58 4.82 1i25A1 CYS 34 HB2 0.06 -0.01 -0.02 -0.04 2.97 2.96 1i25A1 CYS 34 HB3 0.13 0.02 0.08 -0.04 2.97 3.15 1i25A1 VAL 35 H 0.13 0.71 0.31 -0.55 8.24 8.85 1i25A1 VAL 35 HA 0.06 0.12 0.86 -0.75 4.13 4.42 1i25A1 VAL 35 HB -0.02 0.03 0.05 -0.04 2.12 2.14 1i25A1 VAL 35 HG13 -0.14 0.03 -0.01 -0.04 0.97 0.81 1i25A1 VAL 35 HG23 0.02 0.01 -0.25 -0.04 0.95 0.70 1i25A1 LYS 36 H -0.89 0.10 0.14 -0.55 8.42 7.23 1i25A1 LYS 36 HA -1.10 0.02 0.51 -0.75 4.32 3.01 1i25A1 LYS 36 HB2 -0.65 -0.06 0.18 -0.04 1.87 1.30 1i25A1 LYS 36 HB3 -0.52 0.15 0.02 -0.04 1.79 1.40 1i25A1 LYS 36 HG2 -1.73 0.06 0.04 -0.04 1.46 -0.21 1i25A1 LYS 36 HG3 -2.43 -0.06 0.06 -0.04 1.46 -1.01 1i25A1 LYS 36 HD2 -0.28 -0.03 0.02 -0.04 1.69 1.36 1i25A1 LYS 36 HD3 -0.35 0.03 0.02 -0.04 1.68 1.35 1i25A1 LYS 36 HE2 -0.23 0.08 0.01 -0.04 2.99 2.81 1i25A1 LYS 36 HE3 0.11 -0.05 -0.01 -0.04 2.99 3.00 1i25A1 VAL 37 H -0.26 0.35 0.17 -0.55 8.24 7.95 1i25A1 VAL 37 HA -0.10 0.15 0.37 -0.75 4.13 3.79 1i25A1 VAL 37 HB -0.04 -0.00 -0.15 -0.04 2.12 1.88 1i25A1 VAL 37 HG13 -0.06 0.01 -0.02 -0.04 0.97 0.85 1i25A1 VAL 37 HG23 -0.03 0.00 -0.01 -0.04 0.95 0.88