============================================================================= 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 11.279 15.413 -2.704 -99.200 -91.000 HIS 9 0.900 -3.791 -0.908 -9.743 -99.200 -91.000 TRP 12 1.040 -2.067 -9.805 -11.614 -99.200 -91.000 TRP6 12 1.020 -2.472 -12.116 -12.159 -99.200 -91.000 TRP 23 1.040 4.113 9.396 5.805 -99.200 -91.000 TRP6 23 1.020 2.982 7.680 7.048 -99.200 -91.000 HIS 24 0.900 10.646 14.004 2.615 -99.200 -91.000 HIS 28 0.900 10.331 2.081 -0.402 -99.200 -91.000 PHE 34 1.000 -6.848 -1.411 -0.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j5hA1 LYS 1 H -0.04 0.00 0.03 -0.55 8.42 7.85 2j5hA1 LYS 1 HA -0.10 -0.04 0.19 -0.75 4.32 3.62 2j5hA1 LYS 1 HB2 -0.05 -0.02 0.11 -0.04 1.87 1.87 2j5hA1 LYS 1 HB3 -0.07 -0.01 0.10 -0.04 1.79 1.77 2j5hA1 LYS 1 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.41 2j5hA1 LYS 1 HG3 -0.04 0.00 0.03 -0.04 1.46 1.42 2j5hA1 LYS 1 HD2 -0.03 0.01 0.05 -0.04 1.69 1.68 2j5hA1 LYS 1 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 2j5hA1 LYS 1 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 2j5hA1 LYS 1 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2j5hA1 GLU 2 H -0.16 0.26 0.17 -0.55 8.60 8.33 2j5hA1 GLU 2 HA -0.20 0.12 0.74 -0.75 4.29 4.20 2j5hA1 GLU 2 HB2 -0.04 0.08 0.17 -0.04 2.09 2.25 2j5hA1 GLU 2 HB3 -0.06 0.05 -0.14 -0.04 1.99 1.79 2j5hA1 GLU 2 HG2 -0.05 -0.06 0.04 -0.04 2.34 2.24 2j5hA1 GLU 2 HG3 -0.01 0.01 -0.12 -0.04 2.34 2.18 2j5hA1 HIS 3 H -0.07 0.17 0.13 -0.55 8.41 8.09 2j5hA1 HIS 3 HA -0.19 0.18 0.65 -0.75 4.63 4.51 2j5hA1 HIS 3 HB2 -0.03 -0.01 0.03 -0.04 3.26 3.21 2j5hA1 HIS 3 HB3 -0.29 -0.01 0.18 -0.04 3.20 3.04 2j5hA1 HIS 3 HD2 -0.14 0.12 0.11 -0.04 6.97 7.01 2j5hA1 HIS 3 HE1 0.03 -0.01 -0.07 -0.04 7.75 7.65 2j5hA1 CYS 4 H 0.02 0.28 0.13 -0.55 8.50 8.38 2j5hA1 CYS 4 HA 0.07 0.24 0.24 -0.75 4.58 4.37 2j5hA1 CYS 4 HB2 0.09 -0.32 0.25 -0.04 2.97 2.95 2j5hA1 CYS 4 HB3 0.11 0.18 -0.08 -0.04 2.97 3.14 2j5hA1 GLY 5 H 0.08 0.07 0.28 -0.55 8.43 8.31 2j5hA1 GLY 5 HA2 0.09 0.18 0.58 -0.51 4.01 4.35 2j5hA1 GLY 5 HA3 0.08 0.04 0.65 -0.51 4.01 4.27 2j5hA1 SER 6 H 0.03 0.38 0.17 -0.55 8.46 8.49 2j5hA1 SER 6 HA 0.01 0.08 0.54 -0.75 4.49 4.36 2j5hA1 SER 6 HB2 -0.00 -0.03 0.14 -0.04 3.95 4.01 2j5hA1 SER 6 HB3 0.01 0.16 -0.28 -0.04 3.93 3.78 2j5hA1 ILE 7 H -0.01 0.38 0.19 -0.55 8.25 8.25 2j5hA1 ILE 7 HA -0.02 0.09 0.74 -0.75 4.18 4.24 2j5hA1 ILE 7 HB 0.02 0.01 -0.00 -0.04 1.89 1.87 2j5hA1 ILE 7 HD13 0.00 0.06 -0.14 -0.04 0.88 0.77 2j5hA1 ILE 7 HG12 0.01 -0.09 -0.23 -0.04 1.49 1.13 2j5hA1 ILE 7 HG13 0.02 0.03 -0.06 -0.04 1.21 1.15 2j5hA1 ILE 7 HG23 0.05 0.05 0.05 -0.04 0.93 1.03 2j5hA1 LEU 8 H -0.05 0.27 0.17 -0.55 8.37 8.21 2j5hA1 LEU 8 HA -0.33 0.16 0.51 -0.75 4.35 3.94 2j5hA1 LEU 8 HB2 -0.10 0.09 -0.48 -0.04 1.64 1.11 2j5hA1 LEU 8 HB3 -0.10 0.03 -0.35 -0.04 1.64 1.17 2j5hA1 LEU 8 HG -0.20 -0.07 -0.07 -0.04 1.64 1.26 2j5hA1 LEU 8 HD13 -0.07 0.03 -0.07 -0.04 0.93 0.77 2j5hA1 LEU 8 HD23 -0.07 0.00 -0.11 -0.04 0.89 0.68 2j5hA1 HIS 9 H -0.24 0.06 -0.17 -0.55 8.41 7.52 2j5hA1 HIS 9 HA -0.13 0.37 0.25 -0.75 4.63 4.36 2j5hA1 HIS 9 HB2 -0.03 -0.01 0.16 -0.04 3.26 3.34 2j5hA1 HIS 9 HB3 -0.08 0.15 0.30 -0.04 3.20 3.53 2j5hA1 HIS 9 HD2 0.05 -0.10 0.11 -0.04 6.97 6.98 2j5hA1 HIS 9 HE1 0.00 -0.00 -0.12 -0.04 7.75 7.59 2j5hA1 GLY 10 H -0.06 0.15 0.02 -0.55 8.43 8.00 2j5hA1 GLY 10 HA2 0.01 -0.01 0.38 -0.51 4.01 3.89 2j5hA1 GLY 10 HA3 0.09 0.07 0.66 -0.51 4.01 4.32 2j5hA1 THR 11 H 0.09 0.32 0.04 -0.55 8.28 8.19 2j5hA1 THR 11 HA -0.30 0.05 0.55 -0.75 4.39 3.94 2j5hA1 THR 11 HB -0.08 0.14 -0.14 -0.04 4.32 4.20 2j5hA1 THR 11 HG23 -0.10 -0.03 -0.09 -0.04 1.22 0.96 2j5hA1 TRP 12 H 0.14 0.16 0.17 -0.55 7.97 7.89 2j5hA1 TRP 12 HA 0.06 0.07 0.39 -0.75 4.62 4.38 2j5hA1 TRP 12 HB2 0.02 -0.06 0.19 -0.04 3.23 3.34 2j5hA1 TRP 12 HB3 0.04 -0.00 0.16 -0.04 3.23 3.38 2j5hA1 TRP 12 HD1 0.01 -0.06 -0.12 -0.04 7.22 7.02 2j5hA1 TRP 12 HE1 0.00 -0.04 -0.12 -0.04 10.20 10.00 2j5hA1 TRP 12 HE3 0.01 -0.03 -0.04 -0.04 7.59 7.49 2j5hA1 TRP 12 HZ2 0.00 -0.03 -0.05 -0.04 7.44 7.32 2j5hA1 TRP 12 HZ3 0.01 -0.02 -0.02 -0.04 7.13 7.05 2j5hA1 TRP 12 HH2 0.00 -0.02 -0.02 -0.04 7.19 7.11 2j5hA1 LEU 13 H 0.29 0.02 0.15 -0.55 8.37 8.29 2j5hA1 LEU 13 HA 0.12 -0.00 0.30 -0.75 4.35 4.01 2j5hA1 LEU 13 HB2 -0.01 0.20 0.03 -0.04 1.64 1.81 2j5hA1 LEU 13 HB3 0.07 -0.00 0.13 -0.04 1.64 1.80 2j5hA1 LEU 13 HG 0.45 -0.06 -0.30 -0.04 1.64 1.70 2j5hA1 LEU 13 HD13 0.15 0.01 -0.04 -0.04 0.93 1.00 2j5hA1 LEU 13 HD23 0.25 -0.01 0.04 -0.04 0.89 1.13 2j5hA1 PRO 14 HA -0.00 0.11 0.52 -0.51 4.44 4.55 2j5hA1 PRO 14 HB2 -0.01 0.02 0.16 -0.04 2.28 2.42 2j5hA1 PRO 14 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 2j5hA1 PRO 14 HG2 -0.01 0.05 0.12 -0.04 2.03 2.15 2j5hA1 PRO 14 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 2j5hA1 PRO 14 HD2 0.01 0.12 0.14 -0.04 3.68 3.91 2j5hA1 PRO 14 HD3 0.03 0.05 0.15 -0.04 3.65 3.84 2j5hA1 LYS 15 H -0.02 0.59 -0.10 -0.55 8.42 8.34 2j5hA1 LYS 15 HA -0.02 0.09 0.67 -0.75 4.32 4.31 2j5hA1 LYS 15 HB2 -0.09 0.11 -0.17 -0.04 1.87 1.68 2j5hA1 LYS 15 HB3 -0.06 -0.08 -0.05 -0.04 1.79 1.56 2j5hA1 LYS 15 HG2 -0.06 0.01 -0.14 -0.04 1.46 1.23 2j5hA1 LYS 15 HG3 -0.07 -0.10 -0.62 -0.04 1.46 0.63 2j5hA1 LYS 15 HD2 -0.27 0.26 -0.11 -0.04 1.69 1.53 2j5hA1 LYS 15 HD3 -0.16 -0.08 -0.07 -0.04 1.68 1.34 2j5hA1 LYS 15 HE2 -0.20 -0.04 -0.04 -0.04 2.99 2.66 2j5hA1 LYS 15 HE3 -0.10 -0.03 -0.05 -0.04 2.99 2.77 2j5hA1 LYS 16 H 0.02 0.18 -0.04 -0.55 8.42 8.02 2j5hA1 LYS 16 HA 0.03 0.16 0.80 -0.75 4.32 4.55 2j5hA1 LYS 16 HB2 0.12 0.02 0.07 -0.04 1.87 2.04 2j5hA1 LYS 16 HB3 0.02 0.03 -0.16 -0.04 1.79 1.64 2j5hA1 LYS 16 HG2 0.03 0.00 -0.03 -0.04 1.46 1.42 2j5hA1 LYS 16 HG3 0.06 -0.01 0.09 -0.04 1.46 1.56 2j5hA1 LYS 16 HD2 0.16 0.02 0.09 -0.04 1.69 1.92 2j5hA1 LYS 16 HD3 0.06 -0.01 0.02 -0.04 1.68 1.71 2j5hA1 LYS 16 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2j5hA1 LYS 16 HE3 0.03 -0.00 0.03 -0.04 2.99 3.01 2j5hA1 CYS 17 H 0.00 0.33 -0.01 -0.55 8.50 8.27 2j5hA1 CYS 17 HA 0.25 0.09 0.61 -0.75 4.58 4.77 2j5hA1 CYS 17 HB2 -0.01 0.05 -0.02 -0.04 2.97 2.95 2j5hA1 CYS 17 HB3 0.10 0.08 0.14 -0.04 2.97 3.25 2j5hA1 SER 18 H -0.22 0.06 0.04 -0.55 8.46 7.80 2j5hA1 SER 18 HA -0.16 -0.10 0.38 -0.75 4.49 3.87 2j5hA1 SER 18 HB2 -0.09 -0.13 0.41 -0.04 3.95 4.10 2j5hA1 SER 18 HB3 -0.08 -0.03 0.11 -0.04 3.93 3.89 2j5hA1 LEU 19 H -0.16 0.24 -0.08 -0.55 8.37 7.82 2j5hA1 LEU 19 HA -0.20 0.07 0.48 -0.75 4.35 3.94 2j5hA1 LEU 19 HB2 -0.70 -0.08 -0.28 -0.04 1.64 0.54 2j5hA1 LEU 19 HB3 -0.11 0.18 0.14 -0.04 1.64 1.81 2j5hA1 LEU 19 HG -0.01 0.04 0.05 -0.04 1.64 1.68 2j5hA1 LEU 19 HD13 -0.03 0.04 0.19 -0.04 0.93 1.09 2j5hA1 LEU 19 HD23 -0.42 0.04 0.02 -0.04 0.89 0.49 2j5hA1 CYS 20 H -0.05 0.36 0.27 -0.55 8.50 8.54 2j5hA1 CYS 20 HA 0.02 -0.06 0.58 -0.75 4.58 4.36 2j5hA1 CYS 20 HB2 -0.01 0.18 -0.13 -0.04 2.97 2.97 2j5hA1 CYS 20 HB3 0.03 0.23 0.31 -0.04 2.97 3.50 2j5hA1 ARG 21 H 0.04 0.55 0.36 -0.55 8.46 8.86 2j5hA1 ARG 21 HA -0.03 0.14 0.32 -0.75 4.34 4.01 2j5hA1 ARG 21 HB2 0.07 0.07 0.05 -0.04 1.90 2.04 2j5hA1 ARG 21 HB3 -0.16 -0.08 0.12 -0.04 1.80 1.63 2j5hA1 ARG 21 HG2 -0.08 0.07 0.18 -0.04 1.67 1.80 2j5hA1 ARG 21 HG3 0.02 -0.03 -0.22 -0.04 1.67 1.39 2j5hA1 ARG 21 HD2 0.08 -0.05 -0.06 -0.04 3.22 3.15 2j5hA1 ARG 21 HD3 -0.46 -0.00 -0.00 -0.04 3.22 2.72 2j5hA1 CYS 22 H -0.10 0.23 0.09 -0.55 8.50 8.16 2j5hA1 CYS 22 HA 0.06 -0.06 0.86 -0.75 4.58 4.69 2j5hA1 CYS 22 HB2 0.01 0.09 -0.18 -0.04 2.97 2.86 2j5hA1 CYS 22 HB3 -0.03 -0.01 0.10 -0.04 2.97 2.99 2j5hA1 TRP 23 H 0.21 0.27 0.23 -0.55 7.97 8.13 2j5hA1 TRP 23 HA 0.04 0.18 0.72 -0.75 4.62 4.82 2j5hA1 TRP 23 HB2 0.00 0.17 0.11 -0.04 3.23 3.48 2j5hA1 TRP 23 HB3 0.01 -0.20 0.10 -0.04 3.23 3.09 2j5hA1 TRP 23 HD1 0.04 -0.06 0.17 -0.04 7.22 7.34 2j5hA1 TRP 23 HE1 0.01 0.01 0.04 -0.04 10.20 10.22 2j5hA1 TRP 23 HE3 0.00 0.06 -0.14 -0.04 7.59 7.47 2j5hA1 TRP 23 HZ2 0.01 0.01 0.00 -0.04 7.44 7.41 2j5hA1 TRP 23 HZ3 0.01 -0.01 -0.07 -0.04 7.13 7.02 2j5hA1 TRP 23 HH2 0.01 0.01 -0.02 -0.04 7.19 7.14 2j5hA1 HIS 24 H 0.45 0.14 0.17 -0.55 8.41 8.63 2j5hA1 HIS 24 HA 0.12 0.43 0.32 -0.75 4.63 4.74 2j5hA1 HIS 24 HB2 0.10 -0.02 0.17 -0.04 3.26 3.47 2j5hA1 HIS 24 HB3 0.01 -0.02 0.02 -0.04 3.20 3.17 2j5hA1 HIS 24 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.92 2j5hA1 HIS 24 HE1 -0.30 -0.02 0.04 -0.04 7.75 7.43 2j5hA1 GLY 25 H 0.09 -0.09 -0.54 -0.55 8.43 7.35 2j5hA1 GLY 25 HA2 0.00 0.07 0.45 -0.51 4.01 4.02 2j5hA1 GLY 25 HA3 -0.04 0.06 0.19 -0.51 4.01 3.71 2j5hA1 GLN 26 H 0.03 0.33 -0.05 -0.55 8.47 8.24 2j5hA1 GLN 26 HA -0.12 0.12 0.72 -0.75 4.36 4.33 2j5hA1 GLN 26 HB2 -0.32 0.06 -0.26 -0.04 2.15 1.58 2j5hA1 GLN 26 HB3 -0.45 -0.03 -0.01 -0.04 2.02 1.49 2j5hA1 GLN 26 HG2 -0.19 0.00 -0.10 -0.04 2.40 2.07 2j5hA1 GLN 26 HG3 -0.21 0.03 0.04 -0.04 2.39 2.21 2j5hA1 GLN 26 HE21 -0.46 0.01 -0.03 -0.04 6.97 6.45 2j5hA1 GLN 26 HE22 -0.34 0.03 -0.05 -0.04 7.69 7.28 2j5hA1 LEU 27 H -0.03 0.13 0.03 -0.55 8.37 7.95 2j5hA1 LEU 27 HA 0.06 -0.04 0.29 -0.75 4.35 3.90 2j5hA1 LEU 27 HB2 0.25 -0.02 -0.13 -0.04 1.64 1.70 2j5hA1 LEU 27 HB3 0.32 0.12 0.06 -0.04 1.64 2.10 2j5hA1 LEU 27 HG 0.17 0.05 -0.14 -0.04 1.64 1.68 2j5hA1 LEU 27 HD13 0.09 -0.01 -0.50 -0.04 0.93 0.47 2j5hA1 LEU 27 HD23 0.10 -0.01 -0.14 -0.04 0.89 0.79 2j5hA1 HIS 28 H 0.07 0.06 -0.02 -0.55 8.41 7.97 2j5hA1 HIS 28 HA 0.05 0.16 0.73 -0.75 4.63 4.81 2j5hA1 HIS 28 HB2 0.03 -0.04 0.17 -0.04 3.26 3.38 2j5hA1 HIS 28 HB3 0.02 0.06 0.08 -0.04 3.20 3.32 2j5hA1 HIS 28 HD2 0.03 0.03 -0.06 -0.04 6.97 6.92 2j5hA1 HIS 28 HE1 0.01 0.03 -0.06 -0.04 7.75 7.68 2j5hA1 CYS 29 H 0.14 0.19 0.06 -0.55 8.50 8.35 2j5hA1 CYS 29 HA 0.04 0.09 0.94 -0.75 4.58 4.89 2j5hA1 CYS 29 HB2 0.03 -0.05 0.07 -0.04 2.97 2.98 2j5hA1 CYS 29 HB3 -0.00 0.06 0.00 -0.04 2.97 3.00 2j5hA1 LEU 30 H 0.02 0.46 0.13 -0.55 8.37 8.43 2j5hA1 LEU 30 HA 0.02 0.12 0.58 -0.75 4.35 4.31 2j5hA1 LEU 30 HB2 0.06 -0.01 -0.18 -0.04 1.64 1.47 2j5hA1 LEU 30 HB3 0.05 -0.04 -0.09 -0.04 1.64 1.52 2j5hA1 LEU 30 HG 0.06 -0.04 -0.37 -0.04 1.64 1.25 2j5hA1 LEU 30 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 2j5hA1 LEU 30 HD23 0.04 0.02 0.13 -0.04 0.89 1.03 2j5hA1 PRO 31 HA -0.03 0.01 0.68 -0.51 4.44 4.59 2j5hA1 PRO 31 HB2 0.07 -0.02 0.08 -0.04 2.28 2.37 2j5hA1 PRO 31 HB3 0.00 0.09 0.19 -0.04 2.02 2.26 2j5hA1 PRO 31 HG2 0.04 -0.11 0.20 -0.04 2.03 2.12 2j5hA1 PRO 31 HG3 0.02 0.13 0.14 -0.04 2.03 2.28 2j5hA1 PRO 31 HD2 0.03 0.14 0.25 -0.04 3.68 4.06 2j5hA1 PRO 31 HD3 0.01 0.19 0.19 -0.04 3.65 3.99 2j5hA1 GLN 32 H 0.06 0.09 0.08 -0.55 8.47 8.16 2j5hA1 GLN 32 HA 0.06 0.01 0.32 -0.75 4.36 4.00 2j5hA1 GLN 32 HB2 0.07 -0.06 -0.23 -0.04 2.15 1.89 2j5hA1 GLN 32 HB3 0.10 0.24 0.06 -0.04 2.02 2.38 2j5hA1 GLN 32 HG2 0.07 0.05 0.00 -0.04 2.40 2.47 2j5hA1 GLN 32 HG3 0.06 -0.03 -0.02 -0.04 2.39 2.36 2j5hA1 GLN 32 HE21 0.09 -0.00 -0.05 -0.04 6.97 6.96 2j5hA1 GLN 32 HE22 0.06 -0.02 -0.04 -0.04 7.69 7.65 2j5hA1 THR 33 H 0.06 0.06 0.04 -0.55 8.28 7.90 2j5hA1 THR 33 HA 0.05 0.01 0.18 -0.75 4.39 3.88 2j5hA1 THR 33 HB 0.03 -0.07 -0.15 -0.04 4.32 4.10 2j5hA1 THR 33 HG23 0.01 0.06 -0.02 -0.04 1.22 1.23 2j5hA1 PHE 34 H 0.20 -0.03 -1.04 -0.55 8.34 6.91 2j5hA1 PHE 34 HA 0.00 0.12 0.19 -0.75 4.62 4.18 2j5hA1 PHE 34 HB2 0.01 0.32 -0.01 -0.04 3.15 3.43 2j5hA1 PHE 34 HB3 0.01 -0.23 0.01 -0.04 3.06 2.80 2j5hA1 PHE 34 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 2j5hA1 PHE 34 HD2 0.00 0.03 -0.10 -0.04 7.28 7.17 2j5hA1 PHE 34 HE2 0.00 0.11 -0.11 -0.04 7.38 7.34 2j5hA1 LEU 35 H 0.15 -0.03 -0.48 -0.55 8.37 7.46 2j5hA1 LEU 35 HA -0.04 0.22 0.43 -0.75 4.35 4.20 2j5hA1 LEU 35 HB2 0.12 0.15 -0.04 -0.04 1.64 1.83 2j5hA1 LEU 35 HB3 0.13 -0.07 0.14 -0.04 1.64 1.80 2j5hA1 LEU 35 HG 0.01 -0.08 -0.22 -0.04 1.64 1.31 2j5hA1 LEU 35 HD13 -0.05 0.02 0.04 -0.04 0.93 0.90 2j5hA1 LEU 35 HD23 0.04 0.03 -0.05 -0.04 0.89 0.87 2j5hA1 PRO 36 HA 0.02 0.07 0.41 -0.51 4.44 4.42 2j5hA1 PRO 36 HB2 0.00 0.02 0.17 -0.04 2.28 2.43 2j5hA1 PRO 36 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 2j5hA1 PRO 36 HG2 -0.01 0.03 0.09 -0.04 2.03 2.09 2j5hA1 PRO 36 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2j5hA1 PRO 36 HD2 -0.03 0.13 0.07 -0.04 3.68 3.80 2j5hA1 PRO 36 HD3 -0.01 0.40 0.02 -0.04 3.65 4.01 2j5hA1 GLY 37 H 0.01 0.57 0.14 -0.55 8.43 8.61 2j5hA1 GLY 37 HA2 -0.00 0.05 0.27 -0.51 4.01 3.82 2j5hA1 GLY 37 HA3 -0.00 0.03 0.35 -0.51 4.01 3.87 2j5hA1 CYS 38 H 0.01 0.25 0.05 -0.55 8.50 8.27 2j5hA1 CYS 38 HA -0.03 0.08 0.67 -0.75 4.58 4.56 2j5hA1 CYS 38 HB2 -0.01 0.12 -0.37 -0.04 2.97 2.67 2j5hA1 CYS 38 HB3 0.03 0.03 0.03 -0.04 2.97 3.02 2j5hA1 ASP 39 H -0.02 0.13 0.01 -0.55 8.40 7.98 2j5hA1 ASP 39 HA -0.01 0.06 0.19 -0.75 4.63 4.12 2j5hA1 ASP 39 HB2 -0.02 0.20 0.08 -0.04 2.71 2.93 2j5hA1 ASP 39 HB3 -0.01 -0.03 0.10 -0.04 2.70 2.72