============================================================================= 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 8.058 14.043 -1.190 -99.200 -91.000 HIS 9 0.900 -6.006 1.307 -5.458 -99.200 -91.000 TRP 12 1.040 -0.851 -11.259 -6.724 -99.200 -91.000 TRP6 12 1.020 -0.501 -13.618 -7.005 -99.200 -91.000 TRP 23 1.040 1.861 6.728 2.965 -99.200 -91.000 TRP6 23 1.020 2.025 6.159 5.292 -99.200 -91.000 HIS 24 0.900 5.036 12.775 3.067 -99.200 -91.000 HIS 28 0.900 4.237 0.749 4.674 -99.200 -91.000 PHE 34 1.000 -0.845 -1.514 -0.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j5hA9 LYS 1 H -0.13 0.00 0.08 -0.55 8.42 7.82 2j5hA9 LYS 1 HA -0.08 -0.01 0.06 -0.75 4.32 3.55 2j5hA9 LYS 1 HB2 -0.07 -0.08 0.10 -0.04 1.87 1.78 2j5hA9 LYS 1 HB3 -0.07 0.02 0.06 -0.04 1.79 1.76 2j5hA9 LYS 1 HG2 -0.04 -0.00 -0.05 -0.04 1.46 1.33 2j5hA9 LYS 1 HG3 -0.04 -0.01 0.03 -0.04 1.46 1.41 2j5hA9 LYS 1 HD2 -0.05 -0.02 0.04 -0.04 1.69 1.61 2j5hA9 LYS 1 HD3 -0.07 0.00 0.07 -0.04 1.68 1.63 2j5hA9 LYS 1 HE2 -0.02 -0.03 0.04 -0.04 2.99 2.94 2j5hA9 LYS 1 HE3 -0.01 0.20 0.08 -0.04 2.99 3.21 2j5hA9 GLU 2 H -0.07 0.13 -0.01 -0.55 8.60 8.10 2j5hA9 GLU 2 HA 0.01 0.04 0.30 -0.75 4.29 3.88 2j5hA9 GLU 2 HB2 0.01 0.03 -0.21 -0.04 2.09 1.88 2j5hA9 GLU 2 HB3 0.02 -0.05 -0.20 -0.04 1.99 1.72 2j5hA9 GLU 2 HG2 0.06 0.04 -0.33 -0.04 2.34 2.07 2j5hA9 GLU 2 HG3 0.04 0.02 -0.11 -0.04 2.34 2.24 2j5hA9 HIS 3 H 0.03 0.38 0.48 -0.55 8.41 8.75 2j5hA9 HIS 3 HA -0.10 0.01 0.18 -0.75 4.63 3.97 2j5hA9 HIS 3 HB2 -0.29 0.00 0.05 -0.04 3.26 2.99 2j5hA9 HIS 3 HB3 -0.76 0.03 0.05 -0.04 3.20 2.48 2j5hA9 HIS 3 HD2 -0.36 -0.01 -0.03 -0.04 6.97 6.53 2j5hA9 HIS 3 HE1 -0.06 -0.03 -0.04 -0.04 7.75 7.58 2j5hA9 CYS 4 H 0.08 0.26 -0.23 -0.55 8.50 8.07 2j5hA9 CYS 4 HA -0.02 0.19 0.73 -0.75 4.58 4.72 2j5hA9 CYS 4 HB2 0.02 -0.04 0.17 -0.04 2.97 3.08 2j5hA9 CYS 4 HB3 0.03 0.12 -0.06 -0.04 2.97 3.02 2j5hA9 GLY 5 H 0.02 0.20 -0.07 -0.55 8.43 8.04 2j5hA9 GLY 5 HA2 0.06 -0.13 0.57 -0.51 4.01 4.00 2j5hA9 GLY 5 HA3 0.03 0.00 0.32 -0.51 4.01 3.85 2j5hA9 SER 6 H 0.12 0.23 -0.45 -0.55 8.46 7.81 2j5hA9 SER 6 HA 0.40 -0.11 0.26 -0.75 4.49 4.29 2j5hA9 SER 6 HB2 0.06 -0.05 -0.25 -0.04 3.95 3.67 2j5hA9 SER 6 HB3 0.12 0.10 0.02 -0.04 3.93 4.13 2j5hA9 ILE 7 H 0.08 0.02 0.13 -0.55 8.25 7.94 2j5hA9 ILE 7 HA 0.21 0.16 0.67 -0.75 4.18 4.46 2j5hA9 ILE 7 HB -0.17 -0.02 0.12 -0.04 1.89 1.77 2j5hA9 ILE 7 HD13 -0.53 0.05 0.10 -0.04 0.88 0.45 2j5hA9 ILE 7 HG12 -1.25 -0.12 0.15 -0.04 1.49 0.23 2j5hA9 ILE 7 HG13 -1.00 -0.00 0.07 -0.04 1.21 0.24 2j5hA9 ILE 7 HG23 -0.06 0.03 -0.02 -0.04 0.93 0.85 2j5hA9 LEU 8 H 0.18 0.10 0.15 -0.55 8.37 8.26 2j5hA9 LEU 8 HA -0.47 0.09 0.62 -0.75 4.35 3.84 2j5hA9 LEU 8 HB2 -0.28 0.04 0.06 -0.04 1.64 1.42 2j5hA9 LEU 8 HB3 -0.50 -0.08 0.14 -0.04 1.64 1.16 2j5hA9 LEU 8 HG -0.18 0.14 -0.28 -0.04 1.64 1.27 2j5hA9 LEU 8 HD13 -0.10 -0.02 -0.18 -0.04 0.93 0.58 2j5hA9 LEU 8 HD23 -0.49 -0.02 -0.04 -0.04 0.89 0.29 2j5hA9 HIS 9 H -0.41 0.69 0.29 -0.55 8.41 8.44 2j5hA9 HIS 9 HA 0.10 0.14 0.44 -0.75 4.63 4.56 2j5hA9 HIS 9 HB2 -0.07 -0.14 -0.52 -0.04 3.26 2.49 2j5hA9 HIS 9 HB3 -0.00 0.09 -0.69 -0.04 3.20 2.55 2j5hA9 HIS 9 HD2 -0.02 0.02 -0.20 -0.04 6.97 6.73 2j5hA9 HIS 9 HE1 0.02 0.01 -0.05 -0.04 7.75 7.70 2j5hA9 GLY 10 H 0.19 0.34 0.12 -0.55 8.43 8.54 2j5hA9 GLY 10 HA2 0.17 -0.01 0.35 -0.51 4.01 4.01 2j5hA9 GLY 10 HA3 0.10 -0.13 0.61 -0.51 4.01 4.08 2j5hA9 THR 11 H 0.27 0.16 -0.08 -0.55 8.28 8.07 2j5hA9 THR 11 HA 0.16 -0.14 0.35 -0.75 4.39 4.00 2j5hA9 THR 11 HB 0.10 0.05 0.17 -0.04 4.32 4.60 2j5hA9 THR 11 HG23 0.08 0.02 0.07 -0.04 1.22 1.35 2j5hA9 TRP 12 H 0.23 0.52 -0.45 -0.55 7.97 7.72 2j5hA9 TRP 12 HA 0.02 0.01 0.33 -0.75 4.62 4.23 2j5hA9 TRP 12 HB2 0.03 0.01 -0.10 -0.04 3.23 3.14 2j5hA9 TRP 12 HB3 0.02 0.04 0.04 -0.04 3.23 3.29 2j5hA9 TRP 12 HD1 0.01 0.11 -0.11 -0.04 7.22 7.19 2j5hA9 TRP 12 HE1 0.01 -0.01 -0.04 -0.04 10.20 10.12 2j5hA9 TRP 12 HE3 0.01 0.07 -0.05 -0.04 7.59 7.57 2j5hA9 TRP 12 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.39 2j5hA9 TRP 12 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.09 2j5hA9 TRP 12 HH2 0.01 0.00 -0.01 -0.04 7.19 7.15 2j5hA9 LEU 13 H -1.06 0.01 0.10 -0.55 8.37 6.87 2j5hA9 LEU 13 HA -0.54 -0.01 0.27 -0.75 4.35 3.31 2j5hA9 LEU 13 HB2 0.02 0.01 -0.14 -0.04 1.64 1.49 2j5hA9 LEU 13 HB3 -0.06 0.11 0.14 -0.04 1.64 1.79 2j5hA9 LEU 13 HG -0.20 0.01 0.09 -0.04 1.64 1.50 2j5hA9 LEU 13 HD13 -0.28 -0.02 0.02 -0.04 0.93 0.61 2j5hA9 LEU 13 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 2j5hA9 PRO 14 HA -0.10 0.06 0.53 -0.51 4.44 4.43 2j5hA9 PRO 14 HB2 -0.06 0.06 0.12 -0.04 2.28 2.36 2j5hA9 PRO 14 HB3 -0.09 -0.02 0.07 -0.04 2.02 1.94 2j5hA9 PRO 14 HG2 -0.06 0.06 0.13 -0.04 2.03 2.13 2j5hA9 PRO 14 HG3 -0.07 0.00 0.08 -0.04 2.03 2.00 2j5hA9 PRO 14 HD2 -0.10 0.10 0.16 -0.04 3.68 3.79 2j5hA9 PRO 14 HD3 -0.17 0.05 0.10 -0.04 3.65 3.59 2j5hA9 LYS 15 H -0.04 0.43 -0.15 -0.55 8.42 8.11 2j5hA9 LYS 15 HA -0.00 0.12 0.76 -0.75 4.32 4.44 2j5hA9 LYS 15 HB2 0.04 0.03 0.05 -0.04 1.87 1.94 2j5hA9 LYS 15 HB3 0.04 0.06 0.08 -0.04 1.79 1.92 2j5hA9 LYS 15 HG2 0.08 0.15 -0.15 -0.04 1.46 1.50 2j5hA9 LYS 15 HG3 0.04 -0.04 -0.00 -0.04 1.46 1.41 2j5hA9 LYS 15 HD2 0.00 -0.16 -0.66 -0.04 1.69 0.83 2j5hA9 LYS 15 HD3 0.05 -0.04 -0.09 -0.04 1.68 1.55 2j5hA9 LYS 15 HE2 0.02 -0.09 -0.02 -0.04 2.99 2.85 2j5hA9 LYS 15 HE3 0.01 0.01 0.06 -0.04 2.99 3.03 2j5hA9 LYS 16 H 0.00 0.11 0.07 -0.55 8.42 8.05 2j5hA9 LYS 16 HA -0.03 0.13 0.69 -0.75 4.32 4.36 2j5hA9 LYS 16 HB2 -0.00 0.11 -0.34 -0.04 1.87 1.60 2j5hA9 LYS 16 HB3 -0.01 0.04 -0.02 -0.04 1.79 1.76 2j5hA9 LYS 16 HG2 -0.03 -0.11 -0.12 -0.04 1.46 1.16 2j5hA9 LYS 16 HG3 -0.06 -0.02 -0.09 -0.04 1.46 1.25 2j5hA9 LYS 16 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 2j5hA9 LYS 16 HD3 -0.02 -0.07 -0.02 -0.04 1.68 1.53 2j5hA9 LYS 16 HE2 -0.02 -0.08 0.03 -0.04 2.99 2.88 2j5hA9 LYS 16 HE3 -0.03 -0.04 0.10 -0.04 2.99 2.97 2j5hA9 CYS 17 H -0.02 0.39 0.28 -0.55 8.50 8.60 2j5hA9 CYS 17 HA -0.06 0.11 0.47 -0.75 4.58 4.35 2j5hA9 CYS 17 HB2 -0.20 0.01 0.07 -0.04 2.97 2.81 2j5hA9 CYS 17 HB3 -0.17 0.16 -0.06 -0.04 2.97 2.86 2j5hA9 SER 18 H 0.01 0.27 0.16 -0.55 8.46 8.35 2j5hA9 SER 18 HA 0.07 0.03 0.05 -0.75 4.49 3.89 2j5hA9 SER 18 HB2 0.06 -0.07 0.07 -0.04 3.95 3.97 2j5hA9 SER 18 HB3 0.09 0.20 0.03 -0.04 3.93 4.20 2j5hA9 LEU 19 H -0.07 0.59 -0.03 -0.55 8.37 8.31 2j5hA9 LEU 19 HA -0.04 -0.02 0.44 -0.75 4.35 3.98 2j5hA9 LEU 19 HB2 0.11 -0.02 -0.30 -0.04 1.64 1.39 2j5hA9 LEU 19 HB3 -0.11 0.00 -0.06 -0.04 1.64 1.43 2j5hA9 LEU 19 HG 0.02 0.07 0.24 -0.04 1.64 1.94 2j5hA9 LEU 19 HD13 0.06 -0.01 -0.00 -0.04 0.93 0.94 2j5hA9 LEU 19 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 2j5hA9 CYS 20 H -0.09 0.14 0.15 -0.55 8.50 8.15 2j5hA9 CYS 20 HA -0.24 0.03 0.74 -0.75 4.58 4.36 2j5hA9 CYS 20 HB2 -0.07 -0.09 -0.04 -0.04 2.97 2.73 2j5hA9 CYS 20 HB3 -0.05 0.01 0.13 -0.04 2.97 3.02 2j5hA9 ARG 21 H -0.07 0.53 0.28 -0.55 8.46 8.65 2j5hA9 ARG 21 HA 0.00 0.04 -0.21 -0.75 4.34 3.42 2j5hA9 ARG 21 HB2 0.01 0.05 0.15 -0.04 1.90 2.06 2j5hA9 ARG 21 HB3 0.02 0.04 0.32 -0.04 1.80 2.14 2j5hA9 ARG 21 HG2 -0.01 0.02 0.24 -0.04 1.67 1.87 2j5hA9 ARG 21 HG3 -0.04 0.02 0.01 -0.04 1.67 1.62 2j5hA9 ARG 21 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.14 2j5hA9 ARG 21 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.21 2j5hA9 CYS 22 H 0.06 0.37 0.10 -0.55 8.50 8.48 2j5hA9 CYS 22 HA 0.17 0.36 0.42 -0.75 4.58 4.77 2j5hA9 CYS 22 HB2 0.09 -0.07 -0.01 -0.04 2.97 2.94 2j5hA9 CYS 22 HB3 0.07 0.22 0.08 -0.04 2.97 3.29 2j5hA9 TRP 23 H 0.39 0.63 0.24 -0.55 7.97 8.68 2j5hA9 TRP 23 HA 0.10 0.05 0.09 -0.75 4.62 4.11 2j5hA9 TRP 23 HB2 0.15 0.14 0.06 -0.04 3.23 3.54 2j5hA9 TRP 23 HB3 0.17 0.14 0.05 -0.04 3.23 3.54 2j5hA9 TRP 23 HD1 0.09 0.04 0.15 -0.04 7.22 7.45 2j5hA9 TRP 23 HE1 0.05 0.06 0.08 -0.04 10.20 10.35 2j5hA9 TRP 23 HE3 -0.07 -0.01 -0.11 -0.04 7.59 7.36 2j5hA9 TRP 23 HZ2 -0.04 0.02 0.01 -0.04 7.44 7.40 2j5hA9 TRP 23 HZ3 -0.17 -0.01 -0.07 -0.04 7.13 6.83 2j5hA9 TRP 23 HH2 -0.08 0.01 -0.02 -0.04 7.19 7.05 2j5hA9 HIS 24 H -1.06 0.16 0.13 -0.55 8.41 7.08 2j5hA9 HIS 24 HA -0.16 0.01 0.60 -0.75 4.63 4.33 2j5hA9 HIS 24 HB2 -0.23 0.01 0.19 -0.04 3.26 3.19 2j5hA9 HIS 24 HB3 -0.75 -0.02 0.25 -0.04 3.20 2.63 2j5hA9 HIS 24 HD2 -0.05 -0.01 0.07 -0.04 6.97 6.93 2j5hA9 HIS 24 HE1 -0.22 -0.04 -0.02 -0.04 7.75 7.42 2j5hA9 GLY 25 H -0.04 0.49 -0.31 -0.55 8.43 8.02 2j5hA9 GLY 25 HA2 -0.20 0.12 0.66 -0.51 4.01 4.08 2j5hA9 GLY 25 HA3 -0.06 -0.12 -0.12 -0.51 4.01 3.21 2j5hA9 GLN 26 H 0.16 0.37 -0.01 -0.55 8.47 8.45 2j5hA9 GLN 26 HA 0.10 0.10 0.48 -0.75 4.36 4.29 2j5hA9 GLN 26 HB2 0.53 0.00 -0.14 -0.04 2.15 2.49 2j5hA9 GLN 26 HB3 0.16 -0.05 -0.03 -0.04 2.02 2.06 2j5hA9 GLN 26 HG2 0.09 0.03 0.06 -0.04 2.40 2.54 2j5hA9 GLN 26 HG3 0.11 0.06 -0.37 -0.04 2.39 2.15 2j5hA9 GLN 26 HE21 0.11 0.00 -0.03 -0.04 6.97 7.02 2j5hA9 GLN 26 HE22 0.07 0.03 -0.02 -0.04 7.69 7.73 2j5hA9 LEU 27 H 0.07 0.18 0.07 -0.55 8.37 8.14 2j5hA9 LEU 27 HA 0.14 0.05 0.16 -0.75 4.35 3.94 2j5hA9 LEU 27 HB2 0.02 0.03 0.15 -0.04 1.64 1.80 2j5hA9 LEU 27 HB3 0.01 -0.02 0.15 -0.04 1.64 1.74 2j5hA9 LEU 27 HG 0.05 0.01 0.00 -0.04 1.64 1.67 2j5hA9 LEU 27 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 2j5hA9 LEU 27 HD23 0.07 0.00 -0.12 -0.04 0.89 0.81 2j5hA9 HIS 28 H -0.15 0.06 0.01 -0.55 8.41 7.79 2j5hA9 HIS 28 HA 0.16 0.02 0.27 -0.75 4.63 4.32 2j5hA9 HIS 28 HB2 0.23 0.05 0.02 -0.04 3.26 3.53 2j5hA9 HIS 28 HB3 0.02 0.05 0.15 -0.04 3.20 3.38 2j5hA9 HIS 28 HD2 0.41 0.02 -0.40 -0.04 6.97 6.96 2j5hA9 HIS 28 HE1 0.04 0.02 -0.03 -0.04 7.75 7.74 2j5hA9 CYS 29 H 0.16 0.19 -0.12 -0.55 8.50 8.18 2j5hA9 CYS 29 HA -0.02 0.11 0.63 -0.75 4.58 4.55 2j5hA9 CYS 29 HB2 -0.01 -0.12 0.08 -0.04 2.97 2.87 2j5hA9 CYS 29 HB3 0.10 0.12 -0.50 -0.04 2.97 2.66 2j5hA9 LEU 30 H -0.20 0.40 0.02 -0.55 8.37 8.04 2j5hA9 LEU 30 HA -0.01 0.10 0.24 -0.75 4.35 3.93 2j5hA9 LEU 30 HB2 0.02 -0.04 0.12 -0.04 1.64 1.70 2j5hA9 LEU 30 HB3 0.05 0.25 0.37 -0.04 1.64 2.26 2j5hA9 LEU 30 HG 0.20 -0.13 -0.25 -0.04 1.64 1.42 2j5hA9 LEU 30 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 2j5hA9 LEU 30 HD23 0.25 0.04 -0.26 -0.04 0.89 0.87 2j5hA9 PRO 31 HA 0.02 0.22 0.65 -0.51 4.44 4.82 2j5hA9 PRO 31 HB2 0.29 0.06 0.11 -0.04 2.28 2.70 2j5hA9 PRO 31 HB3 0.07 -0.01 0.12 -0.04 2.02 2.15 2j5hA9 PRO 31 HG2 0.13 0.05 -0.01 -0.04 2.03 2.16 2j5hA9 PRO 31 HG3 0.10 0.08 0.05 -0.04 2.03 2.21 2j5hA9 PRO 31 HD2 0.00 0.11 0.17 -0.04 3.68 3.92 2j5hA9 PRO 31 HD3 -0.00 0.12 0.13 -0.04 3.65 3.85 2j5hA9 GLN 32 H 0.05 -0.01 -0.72 -0.55 8.47 7.24 2j5hA9 GLN 32 HA 0.07 0.21 0.52 -0.75 4.36 4.41 2j5hA9 GLN 32 HB2 -0.09 -0.06 0.08 -0.04 2.15 2.04 2j5hA9 GLN 32 HB3 -0.14 0.08 0.00 -0.04 2.02 1.92 2j5hA9 GLN 32 HG2 -0.48 0.04 -0.03 -0.04 2.40 1.89 2j5hA9 GLN 32 HG3 -0.92 0.06 -0.11 -0.04 2.39 1.38 2j5hA9 GLN 32 HE21 -0.13 0.02 -0.05 -0.04 6.97 6.76 2j5hA9 GLN 32 HE22 -0.84 0.04 -0.08 -0.04 7.69 6.77 2j5hA9 THR 33 H 0.04 0.12 -0.02 -0.55 8.28 7.87 2j5hA9 THR 33 HA 0.05 0.09 0.35 -0.75 4.39 4.14 2j5hA9 THR 33 HB 0.02 0.00 0.18 -0.04 4.32 4.48 2j5hA9 THR 33 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.16 2j5hA9 PHE 34 H 0.17 0.54 0.38 -0.55 8.34 8.87 2j5hA9 PHE 34 HA 0.01 0.23 0.57 -0.75 4.62 4.68 2j5hA9 PHE 34 HB2 0.05 0.02 -0.61 -0.04 3.15 2.56 2j5hA9 PHE 34 HB3 0.06 -0.13 -0.16 -0.04 3.06 2.79 2j5hA9 PHE 34 HZ -0.05 0.12 0.15 -0.04 7.32 7.50 2j5hA9 PHE 34 HD2 0.03 -0.05 -0.25 -0.04 7.28 6.97 2j5hA9 PHE 34 HE2 -0.01 -0.06 -0.35 -0.04 7.38 6.92 2j5hA9 LEU 35 H 0.02 0.09 0.05 -0.55 8.37 7.98 2j5hA9 LEU 35 HA 0.06 0.07 0.41 -0.75 4.35 4.13 2j5hA9 LEU 35 HB2 -0.02 0.02 0.08 -0.04 1.64 1.68 2j5hA9 LEU 35 HB3 0.00 -0.02 -0.00 -0.04 1.64 1.58 2j5hA9 LEU 35 HG 0.05 0.08 0.10 -0.04 1.64 1.82 2j5hA9 LEU 35 HD13 0.03 -0.02 0.08 -0.04 0.93 0.98 2j5hA9 LEU 35 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 2j5hA9 PRO 36 HA -0.06 0.04 0.67 -0.51 4.44 4.58 2j5hA9 PRO 36 HB2 -0.21 0.06 0.02 -0.04 2.28 2.12 2j5hA9 PRO 36 HB3 -0.12 0.01 0.04 -0.04 2.02 1.92 2j5hA9 PRO 36 HG2 -0.37 0.07 0.05 -0.04 2.03 1.73 2j5hA9 PRO 36 HG3 -0.18 0.03 0.01 -0.04 2.03 1.85 2j5hA9 PRO 36 HD2 -0.19 -0.03 -0.14 -0.04 3.68 3.28 2j5hA9 PRO 36 HD3 -0.10 0.10 0.01 -0.04 3.65 3.62 2j5hA9 GLY 37 H 0.03 0.11 0.08 -0.55 8.43 8.11 2j5hA9 GLY 37 HA2 0.37 0.22 0.49 -0.51 4.01 4.58 2j5hA9 GLY 37 HA3 0.14 -0.02 0.39 -0.51 4.01 4.01 2j5hA9 CYS 38 H 0.14 0.38 -0.07 -0.55 8.50 8.41 2j5hA9 CYS 38 HA 0.06 0.08 0.63 -0.75 4.58 4.60 2j5hA9 CYS 38 HB2 0.20 0.13 -0.39 -0.04 2.97 2.86 2j5hA9 CYS 38 HB3 0.09 -0.03 0.19 -0.04 2.97 3.18 2j5hA9 ASP 39 H 0.04 0.11 0.04 -0.55 8.40 8.04 2j5hA9 ASP 39 HA 0.02 0.04 0.21 -0.75 4.63 4.15 2j5hA9 ASP 39 HB2 0.01 0.08 -0.21 -0.04 2.71 2.54 2j5hA9 ASP 39 HB3 0.01 0.03 0.03 -0.04 2.70 2.73