============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 3 0.900 4.861 13.133 3.989 -99.200 -91.000 HIS 9 0.900 -5.538 1.887 -7.881 -99.200 -91.000 TRP 12 1.040 0.017 -12.101 -11.479 -99.200 -91.000 TRP6 12 1.020 -0.648 -14.353 -11.974 -99.200 -91.000 TRP 23 1.040 8.321 1.529 4.631 -99.200 -91.000 TRP6 23 1.020 9.623 -0.487 4.648 -99.200 -91.000 HIS 24 0.900 4.608 7.293 2.940 -99.200 -91.000 HIS 28 0.900 7.652 -3.500 0.197 -99.200 -91.000 PHE 34 1.000 -1.932 -8.328 4.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j5hA10 LYS 1 H -0.01 0.00 -0.01 -0.55 8.42 7.84 2j5hA10 LYS 1 HA -0.01 -0.06 0.21 -0.75 4.32 3.71 2j5hA10 LYS 1 HB2 0.05 -0.03 0.12 -0.04 1.87 1.98 2j5hA10 LYS 1 HB3 0.07 0.03 0.07 -0.04 1.79 1.91 2j5hA10 LYS 1 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 2j5hA10 LYS 1 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 2j5hA10 LYS 1 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 2j5hA10 LYS 1 HD3 0.00 -0.02 0.05 -0.04 1.68 1.68 2j5hA10 LYS 1 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2j5hA10 LYS 1 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2j5hA10 GLU 2 H -0.09 0.07 0.09 -0.55 8.60 8.12 2j5hA10 GLU 2 HA -0.57 0.11 0.57 -0.75 4.29 3.65 2j5hA10 GLU 2 HB2 -0.16 -0.01 0.10 -0.04 2.09 1.98 2j5hA10 GLU 2 HB3 -0.13 0.01 0.09 -0.04 1.99 1.91 2j5hA10 GLU 2 HG2 -0.06 0.01 -0.15 -0.04 2.34 2.11 2j5hA10 GLU 2 HG3 -0.05 0.01 -0.03 -0.04 2.34 2.23 2j5hA10 HIS 3 H -0.32 0.20 0.12 -0.55 8.41 7.87 2j5hA10 HIS 3 HA 0.05 0.15 0.87 -0.75 4.63 4.95 2j5hA10 HIS 3 HB2 -0.08 -0.01 0.07 -0.04 3.26 3.19 2j5hA10 HIS 3 HB3 -0.24 0.04 0.04 -0.04 3.20 3.00 2j5hA10 HIS 3 HD2 -0.03 0.09 -0.30 -0.04 6.97 6.68 2j5hA10 HIS 3 HE1 -0.04 -0.04 0.01 -0.04 7.75 7.63 2j5hA10 CYS 4 H 0.18 0.32 0.20 -0.55 8.50 8.65 2j5hA10 CYS 4 HA 0.09 0.08 0.60 -0.75 4.58 4.61 2j5hA10 CYS 4 HB2 0.08 0.05 0.06 -0.04 2.97 3.12 2j5hA10 CYS 4 HB3 0.14 0.07 0.07 -0.04 2.97 3.20 2j5hA10 GLY 5 H 0.09 0.24 0.12 -0.55 8.43 8.33 2j5hA10 GLY 5 HA2 0.12 0.10 0.26 -0.51 4.01 3.98 2j5hA10 GLY 5 HA3 0.11 -0.03 0.48 -0.51 4.01 4.06 2j5hA10 SER 6 H 0.03 0.30 -0.21 -0.55 8.46 8.04 2j5hA10 SER 6 HA 0.03 0.15 0.26 -0.75 4.49 4.17 2j5hA10 SER 6 HB2 0.02 0.07 0.04 -0.04 3.95 4.04 2j5hA10 SER 6 HB3 0.03 0.08 0.08 -0.04 3.93 4.08 2j5hA10 ILE 7 H -0.00 0.29 0.12 -0.55 8.25 8.10 2j5hA10 ILE 7 HA -0.12 0.16 0.67 -0.75 4.18 4.14 2j5hA10 ILE 7 HB -0.10 -0.01 -0.00 -0.04 1.89 1.73 2j5hA10 ILE 7 HD13 0.03 -0.04 -0.21 -0.04 0.88 0.62 2j5hA10 ILE 7 HG12 -0.03 0.06 -0.03 -0.04 1.49 1.44 2j5hA10 ILE 7 HG13 -0.04 0.11 -0.35 -0.04 1.21 0.89 2j5hA10 ILE 7 HG23 -0.50 0.07 0.09 -0.04 0.93 0.55 2j5hA10 LEU 8 H -0.28 0.64 0.37 -0.55 8.37 8.55 2j5hA10 LEU 8 HA 0.01 0.20 0.73 -0.75 4.35 4.53 2j5hA10 LEU 8 HB2 -0.02 -0.03 -0.30 -0.04 1.64 1.25 2j5hA10 LEU 8 HB3 -0.03 -0.14 -0.15 -0.04 1.64 1.27 2j5hA10 LEU 8 HG 0.03 0.06 -0.03 -0.04 1.64 1.66 2j5hA10 LEU 8 HD13 0.03 -0.00 -0.10 -0.04 0.93 0.82 2j5hA10 LEU 8 HD23 0.05 0.03 -0.18 -0.04 0.89 0.75 2j5hA10 HIS 9 H -0.18 -0.01 0.33 -0.55 8.41 8.01 2j5hA10 HIS 9 HA 0.01 -0.01 0.10 -0.75 4.63 3.97 2j5hA10 HIS 9 HB2 0.01 0.08 0.25 -0.04 3.26 3.56 2j5hA10 HIS 9 HB3 0.01 0.11 0.20 -0.04 3.20 3.47 2j5hA10 HIS 9 HD2 0.01 0.22 0.14 -0.04 6.97 7.30 2j5hA10 HIS 9 HE1 0.01 0.00 -0.17 -0.04 7.75 7.56 2j5hA10 GLY 10 H 0.05 -0.04 -0.45 -0.55 8.43 7.44 2j5hA10 GLY 10 HA2 0.04 0.02 0.23 -0.51 4.01 3.79 2j5hA10 GLY 10 HA3 0.03 0.24 0.66 -0.51 4.01 4.43 2j5hA10 THR 11 H 0.05 0.07 -0.25 -0.55 8.28 7.60 2j5hA10 THR 11 HA 0.10 0.04 0.74 -0.75 4.39 4.52 2j5hA10 THR 11 HB 0.08 0.20 -0.07 -0.04 4.32 4.48 2j5hA10 THR 11 HG23 0.08 -0.02 0.16 -0.04 1.22 1.40 2j5hA10 TRP 12 H 0.27 0.04 0.10 -0.55 7.97 7.84 2j5hA10 TRP 12 HA 0.01 0.17 0.53 -0.75 4.62 4.57 2j5hA10 TRP 12 HB2 0.01 -0.02 0.13 -0.04 3.23 3.31 2j5hA10 TRP 12 HB3 0.01 0.02 0.02 -0.04 3.23 3.24 2j5hA10 TRP 12 HD1 0.01 0.02 -0.00 -0.04 7.22 7.20 2j5hA10 TRP 12 HE1 0.01 0.01 0.01 -0.04 10.20 10.18 2j5hA10 TRP 12 HE3 0.01 0.05 0.05 -0.04 7.59 7.65 2j5hA10 TRP 12 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 2j5hA10 TRP 12 HZ3 0.01 0.01 0.03 -0.04 7.13 7.13 2j5hA10 TRP 12 HH2 0.00 0.00 0.02 -0.04 7.19 7.17 2j5hA10 LEU 13 H -0.33 0.06 0.14 -0.55 8.37 7.70 2j5hA10 LEU 13 HA -0.13 0.01 0.29 -0.75 4.35 3.76 2j5hA10 LEU 13 HB2 0.11 0.18 0.17 -0.04 1.64 2.05 2j5hA10 LEU 13 HB3 0.07 0.02 0.18 -0.04 1.64 1.87 2j5hA10 LEU 13 HG 0.46 -0.12 -0.20 -0.04 1.64 1.75 2j5hA10 LEU 13 HD13 0.14 0.01 -0.04 -0.04 0.93 1.00 2j5hA10 LEU 13 HD23 0.33 -0.00 0.04 -0.04 0.89 1.21 2j5hA10 PRO 14 HA -0.09 0.06 0.36 -0.51 4.44 4.26 2j5hA10 PRO 14 HB2 -0.03 0.03 0.20 -0.04 2.28 2.44 2j5hA10 PRO 14 HB3 -0.05 -0.05 0.10 -0.04 2.02 1.98 2j5hA10 PRO 14 HG2 -0.01 0.19 0.03 -0.04 2.03 2.19 2j5hA10 PRO 14 HG3 -0.01 -0.03 0.07 -0.04 2.03 2.02 2j5hA10 PRO 14 HD2 0.01 0.14 0.16 -0.04 3.68 3.95 2j5hA10 PRO 14 HD3 -0.02 0.02 0.16 -0.04 3.65 3.77 2j5hA10 LYS 15 H -0.05 0.42 -1.15 -0.55 8.42 7.09 2j5hA10 LYS 15 HA 0.02 0.06 0.02 -0.75 4.32 3.67 2j5hA10 LYS 15 HB2 0.03 -0.33 0.02 -0.04 1.87 1.55 2j5hA10 LYS 15 HB3 -0.01 0.16 0.03 -0.04 1.79 1.93 2j5hA10 LYS 15 HG2 -0.02 0.05 -0.27 -0.04 1.46 1.18 2j5hA10 LYS 15 HG3 0.00 -0.01 0.02 -0.04 1.46 1.44 2j5hA10 LYS 15 HD2 0.04 -0.06 0.03 -0.04 1.69 1.65 2j5hA10 LYS 15 HD3 0.01 0.07 0.08 -0.04 1.68 1.79 2j5hA10 LYS 15 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 2j5hA10 LYS 15 HE3 -0.00 -0.00 0.04 -0.04 2.99 2.99 2j5hA10 LYS 16 H 0.03 0.02 -0.01 -0.55 8.42 7.90 2j5hA10 LYS 16 HA 0.01 0.18 0.51 -0.75 4.32 4.27 2j5hA10 LYS 16 HB2 0.00 0.21 0.22 -0.04 1.87 2.26 2j5hA10 LYS 16 HB3 0.02 0.04 -0.13 -0.04 1.79 1.69 2j5hA10 LYS 16 HG2 0.05 -0.12 -0.01 -0.04 1.46 1.34 2j5hA10 LYS 16 HG3 0.04 -0.03 0.11 -0.04 1.46 1.53 2j5hA10 LYS 16 HD2 0.05 -0.06 0.05 -0.04 1.69 1.69 2j5hA10 LYS 16 HD3 0.09 -0.15 0.09 -0.04 1.68 1.67 2j5hA10 LYS 16 HE2 -0.04 0.24 0.19 -0.04 2.99 3.34 2j5hA10 LYS 16 HE3 -0.07 0.10 0.23 -0.04 2.99 3.21 2j5hA10 CYS 17 H 0.04 0.11 -0.01 -0.55 8.50 8.09 2j5hA10 CYS 17 HA 0.06 0.03 0.36 -0.75 4.58 4.27 2j5hA10 CYS 17 HB2 0.03 0.27 0.25 -0.04 2.97 3.48 2j5hA10 CYS 17 HB3 0.06 -0.06 0.10 -0.04 2.97 3.03 2j5hA10 SER 18 H 0.04 0.48 -0.35 -0.55 8.46 8.08 2j5hA10 SER 18 HA -0.03 -0.04 0.74 -0.75 4.49 4.41 2j5hA10 SER 18 HB2 -0.09 0.03 0.15 -0.04 3.95 4.00 2j5hA10 SER 18 HB3 -0.09 0.09 0.22 -0.04 3.93 4.11 2j5hA10 LEU 19 H -0.08 0.33 0.41 -0.55 8.37 8.48 2j5hA10 LEU 19 HA -0.00 0.14 -0.23 -0.75 4.35 3.51 2j5hA10 LEU 19 HB2 0.04 0.10 0.05 -0.04 1.64 1.79 2j5hA10 LEU 19 HB3 0.02 -0.09 -0.16 -0.04 1.64 1.37 2j5hA10 LEU 19 HG 0.02 -0.02 -0.10 -0.04 1.64 1.50 2j5hA10 LEU 19 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.87 2j5hA10 LEU 19 HD23 0.06 0.03 -0.00 -0.04 0.89 0.94 2j5hA10 CYS 20 H -0.01 0.10 -0.22 -0.55 8.50 7.81 2j5hA10 CYS 20 HA -0.02 -0.14 0.43 -0.75 4.58 4.10 2j5hA10 CYS 20 HB2 -0.06 -0.11 -0.10 -0.04 2.97 2.66 2j5hA10 CYS 20 HB3 -0.02 0.25 -0.15 -0.04 2.97 3.01 2j5hA10 ARG 21 H -0.02 0.51 0.49 -0.55 8.46 8.88 2j5hA10 ARG 21 HA -0.02 0.15 0.42 -0.75 4.34 4.14 2j5hA10 ARG 21 HB2 -0.06 0.03 0.19 -0.04 1.90 2.02 2j5hA10 ARG 21 HB3 -0.07 0.17 0.04 -0.04 1.80 1.90 2j5hA10 ARG 21 HG2 -0.16 -0.18 -0.09 -0.04 1.67 1.19 2j5hA10 ARG 21 HG3 -0.14 -0.06 -0.41 -0.04 1.67 1.02 2j5hA10 ARG 21 HD2 -0.17 0.11 -0.04 -0.04 3.22 3.07 2j5hA10 ARG 21 HD3 -0.20 -0.04 -0.09 -0.04 3.22 2.84 2j5hA10 CYS 22 H -0.05 0.42 0.30 -0.55 8.50 8.62 2j5hA10 CYS 22 HA 0.02 0.33 0.67 -0.75 4.58 4.85 2j5hA10 CYS 22 HB2 0.06 -0.10 -0.05 -0.04 2.97 2.84 2j5hA10 CYS 22 HB3 0.08 0.33 -0.42 -0.04 2.97 2.92 2j5hA10 TRP 23 H 0.15 0.58 0.27 -0.55 7.97 8.43 2j5hA10 TRP 23 HA -0.34 0.14 0.69 -0.75 4.62 4.35 2j5hA10 TRP 23 HB2 -0.05 0.01 -0.06 -0.04 3.23 3.09 2j5hA10 TRP 23 HB3 -0.04 -0.11 0.02 -0.04 3.23 3.06 2j5hA10 TRP 23 HD1 -0.08 0.03 0.16 -0.04 7.22 7.29 2j5hA10 TRP 23 HE1 -0.03 0.02 0.02 -0.04 10.20 10.17 2j5hA10 TRP 23 HE3 0.12 -0.06 -0.12 -0.04 7.59 7.50 2j5hA10 TRP 23 HZ2 -0.02 0.01 -0.01 -0.04 7.44 7.39 2j5hA10 TRP 23 HZ3 0.14 0.00 -0.04 -0.04 7.13 7.20 2j5hA10 TRP 23 HH2 0.03 0.01 -0.02 -0.04 7.19 7.17 2j5hA10 HIS 24 H -0.02 0.03 -0.44 -0.55 8.41 7.43 2j5hA10 HIS 24 HA 0.12 0.03 0.33 -0.75 4.63 4.36 2j5hA10 HIS 24 HB2 0.10 0.13 0.12 -0.04 3.26 3.57 2j5hA10 HIS 24 HB3 0.16 -0.04 0.11 -0.04 3.20 3.38 2j5hA10 HIS 24 HD2 0.10 0.01 -0.10 -0.04 6.97 6.94 2j5hA10 HIS 24 HE1 0.05 -0.08 0.08 -0.04 7.75 7.75 2j5hA10 GLY 25 H 0.06 0.54 -0.32 -0.55 8.43 8.17 2j5hA10 GLY 25 HA2 -0.05 0.05 0.29 -0.51 4.01 3.79 2j5hA10 GLY 25 HA3 0.03 0.16 0.73 -0.51 4.01 4.41 2j5hA10 GLN 26 H 0.06 0.19 -0.23 -0.55 8.47 7.95 2j5hA10 GLN 26 HA 0.03 0.14 0.40 -0.75 4.36 4.18 2j5hA10 GLN 26 HB2 -0.11 0.14 -0.14 -0.04 2.15 1.99 2j5hA10 GLN 26 HB3 0.12 -0.01 -0.12 -0.04 2.02 1.97 2j5hA10 GLN 26 HG2 0.15 -0.18 -0.03 -0.04 2.40 2.29 2j5hA10 GLN 26 HG3 0.03 0.07 0.07 -0.04 2.39 2.52 2j5hA10 GLN 26 HE21 0.04 0.03 -0.02 -0.04 6.97 6.98 2j5hA10 GLN 26 HE22 -0.04 0.04 -0.01 -0.04 7.69 7.63 2j5hA10 LEU 27 H 0.08 0.22 0.05 -0.55 8.37 8.18 2j5hA10 LEU 27 HA 0.09 0.05 0.56 -0.75 4.35 4.31 2j5hA10 LEU 27 HB2 0.06 0.05 0.11 -0.04 1.64 1.82 2j5hA10 LEU 27 HB3 0.07 0.02 0.09 -0.04 1.64 1.77 2j5hA10 LEU 27 HG 0.05 -0.00 0.01 -0.04 1.64 1.66 2j5hA10 LEU 27 HD13 0.03 0.03 -0.04 -0.04 0.93 0.91 2j5hA10 LEU 27 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.87 2j5hA10 HIS 28 H 0.14 0.12 0.01 -0.55 8.41 8.13 2j5hA10 HIS 28 HA 0.07 0.05 0.36 -0.75 4.63 4.36 2j5hA10 HIS 28 HB2 0.30 -0.06 -0.12 -0.04 3.26 3.34 2j5hA10 HIS 28 HB3 -0.01 0.05 0.07 -0.04 3.20 3.27 2j5hA10 HIS 28 HD2 -0.05 -0.03 -0.05 -0.04 6.97 6.80 2j5hA10 HIS 28 HE1 -0.12 -0.01 -0.01 -0.04 7.75 7.56 2j5hA10 CYS 29 H 0.11 0.58 -0.23 -0.55 8.50 8.41 2j5hA10 CYS 29 HA 0.01 -0.04 0.47 -0.75 4.58 4.27 2j5hA10 CYS 29 HB2 0.06 0.22 0.23 -0.04 2.97 3.44 2j5hA10 CYS 29 HB3 0.03 -0.15 0.04 -0.04 2.97 2.85 2j5hA10 LEU 30 H -0.07 0.35 0.06 -0.55 8.37 8.16 2j5hA10 LEU 30 HA -0.03 0.12 0.09 -0.75 4.35 3.78 2j5hA10 LEU 30 HB2 -0.16 0.06 0.11 -0.04 1.64 1.61 2j5hA10 LEU 30 HB3 -0.30 0.19 -0.01 -0.04 1.64 1.47 2j5hA10 LEU 30 HG -0.24 -0.05 -0.19 -0.04 1.64 1.12 2j5hA10 LEU 30 HD13 -0.20 -0.03 -0.12 -0.04 0.93 0.53 2j5hA10 LEU 30 HD23 -0.65 0.01 -0.14 -0.04 0.89 0.07 2j5hA10 PRO 31 HA -0.02 -0.11 -0.10 -0.51 4.44 3.71 2j5hA10 PRO 31 HB2 0.07 0.08 -0.36 -0.04 2.28 2.03 2j5hA10 PRO 31 HB3 0.03 0.13 -0.02 -0.04 2.02 2.12 2j5hA10 PRO 31 HG2 0.10 0.13 0.02 -0.04 2.03 2.25 2j5hA10 PRO 31 HG3 0.05 0.13 -0.00 -0.04 2.03 2.16 2j5hA10 PRO 31 HD2 0.00 0.13 0.06 -0.04 3.68 3.84 2j5hA10 PRO 31 HD3 0.01 0.09 0.11 -0.04 3.65 3.82 2j5hA10 GLN 32 H -0.04 0.04 -0.65 -0.55 8.47 7.27 2j5hA10 GLN 32 HA -0.06 -0.02 0.21 -0.75 4.36 3.74 2j5hA10 GLN 32 HB2 -0.06 -0.01 -0.08 -0.04 2.15 1.96 2j5hA10 GLN 32 HB3 -0.02 0.18 0.15 -0.04 2.02 2.30 2j5hA10 GLN 32 HG2 -0.00 0.01 0.01 -0.04 2.40 2.37 2j5hA10 GLN 32 HG3 -0.00 0.01 -0.12 -0.04 2.39 2.24 2j5hA10 GLN 32 HE21 -0.06 -0.01 0.04 -0.04 6.97 6.90 2j5hA10 GLN 32 HE22 -0.01 -0.03 0.13 -0.04 7.69 7.74 2j5hA10 THR 33 H 0.01 0.71 -0.52 -0.55 8.28 7.93 2j5hA10 THR 33 HA 0.03 0.04 0.62 -0.75 4.39 4.32 2j5hA10 THR 33 HB 0.02 0.04 0.12 -0.04 4.32 4.47 2j5hA10 THR 33 HG23 0.00 0.01 -0.06 -0.04 1.22 1.14 2j5hA10 PHE 34 H 0.14 0.42 -0.32 -0.55 8.34 8.02 2j5hA10 PHE 34 HA -0.03 0.11 0.48 -0.75 4.62 4.42 2j5hA10 PHE 34 HB2 -0.07 -0.07 -0.04 -0.04 3.15 2.93 2j5hA10 PHE 34 HB3 -0.05 -0.03 0.12 -0.04 3.06 3.06 2j5hA10 PHE 34 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.22 2j5hA10 PHE 34 HD2 -0.04 -0.01 -0.00 -0.04 7.28 7.19 2j5hA10 PHE 34 HE2 -0.02 -0.00 -0.03 -0.04 7.38 7.28 2j5hA10 LEU 35 H -0.06 0.03 0.05 -0.55 8.37 7.84 2j5hA10 LEU 35 HA -0.50 0.15 0.60 -0.75 4.35 3.85 2j5hA10 LEU 35 HB2 -0.35 -0.04 0.04 -0.04 1.64 1.25 2j5hA10 LEU 35 HB3 -0.11 0.01 0.08 -0.04 1.64 1.59 2j5hA10 LEU 35 HG -0.11 -0.01 -0.02 -0.04 1.64 1.46 2j5hA10 LEU 35 HD13 -0.11 -0.01 -0.11 -0.04 0.93 0.65 2j5hA10 LEU 35 HD23 -0.38 0.01 -0.01 -0.04 0.89 0.48 2j5hA10 PRO 36 HA -0.05 0.09 0.28 -0.51 4.44 4.25 2j5hA10 PRO 36 HB2 -0.02 0.04 0.02 -0.04 2.28 2.29 2j5hA10 PRO 36 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 2j5hA10 PRO 36 HG2 -0.01 0.07 -0.05 -0.04 2.03 2.00 2j5hA10 PRO 36 HG3 0.00 0.05 0.04 -0.04 2.03 2.09 2j5hA10 PRO 36 HD2 -0.01 0.03 0.05 -0.04 3.68 3.71 2j5hA10 PRO 36 HD3 -0.02 0.08 0.19 -0.04 3.65 3.86 2j5hA10 GLY 37 H -0.03 0.13 0.08 -0.55 8.43 8.07 2j5hA10 GLY 37 HA2 -0.01 0.11 0.18 -0.51 4.01 3.78 2j5hA10 GLY 37 HA3 -0.01 0.00 0.35 -0.51 4.01 3.84 2j5hA10 CYS 38 H -0.04 0.38 -1.08 -0.55 8.50 7.22 2j5hA10 CYS 38 HA -0.02 -0.00 0.50 -0.75 4.58 4.30 2j5hA10 CYS 38 HB2 -0.00 0.06 -0.24 -0.04 2.97 2.74 2j5hA10 CYS 38 HB3 -0.01 0.09 -0.01 -0.04 2.97 3.01 2j5hA10 ASP 39 H -0.04 0.03 -0.09 -0.55 8.40 7.75 2j5hA10 ASP 39 HA -0.07 -0.00 0.19 -0.75 4.63 3.99 2j5hA10 ASP 39 HB2 -0.03 0.08 -0.23 -0.04 2.71 2.49 2j5hA10 ASP 39 HB3 -0.04 0.00 0.02 -0.04 2.70 2.64