============================================================================= 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 8.187 11.535 4.258 -99.200 -91.000 HIS 9 0.900 -3.434 0.447 -11.789 -99.200 -91.000 TRP 12 1.040 -2.639 -13.455 -10.616 -99.200 -91.000 TRP6 12 1.020 -2.931 -15.824 -10.362 -99.200 -91.000 TRP 23 1.040 6.149 4.557 3.635 -99.200 -91.000 TRP6 23 1.020 6.590 3.746 5.851 -99.200 -91.000 HIS 24 0.900 9.478 7.726 5.173 -99.200 -91.000 HIS 28 0.900 6.444 0.835 3.750 -99.200 -91.000 PHE 34 1.000 -4.176 -7.203 7.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j5hA7 LYS 1 H -0.09 0.00 0.06 -0.55 8.42 7.83 2j5hA7 LYS 1 HA -0.26 -0.05 0.10 -0.75 4.32 3.36 2j5hA7 LYS 1 HB2 -0.02 0.02 0.10 -0.04 1.87 1.93 2j5hA7 LYS 1 HB3 -0.05 -0.03 0.05 -0.04 1.79 1.72 2j5hA7 LYS 1 HG2 -0.03 -0.02 0.00 -0.04 1.46 1.37 2j5hA7 LYS 1 HG3 -0.06 -0.03 -0.01 -0.04 1.46 1.31 2j5hA7 LYS 1 HD2 -0.08 0.03 -0.30 -0.04 1.69 1.31 2j5hA7 LYS 1 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.60 2j5hA7 LYS 1 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 2j5hA7 LYS 1 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2j5hA7 GLU 2 H -0.29 0.10 0.08 -0.55 8.60 7.94 2j5hA7 GLU 2 HA -0.16 0.08 0.45 -0.75 4.29 3.90 2j5hA7 GLU 2 HB2 -0.11 -0.06 0.14 -0.04 2.09 2.02 2j5hA7 GLU 2 HB3 -0.14 -0.11 0.20 -0.04 1.99 1.90 2j5hA7 GLU 2 HG2 -0.05 0.32 -0.05 -0.04 2.34 2.52 2j5hA7 GLU 2 HG3 -0.05 -0.05 0.04 -0.04 2.34 2.24 2j5hA7 HIS 3 H -0.31 -0.06 0.05 -0.55 8.41 7.53 2j5hA7 HIS 3 HA 0.01 -0.09 0.26 -0.75 4.63 4.05 2j5hA7 HIS 3 HB2 -0.10 0.35 0.36 -0.04 3.26 3.83 2j5hA7 HIS 3 HB3 -0.08 -0.21 0.20 -0.04 3.20 3.07 2j5hA7 HIS 3 HD2 -0.10 0.21 -0.08 -0.04 6.97 6.95 2j5hA7 HIS 3 HE1 -0.09 -0.03 -0.06 -0.04 7.75 7.52 2j5hA7 CYS 4 H 0.10 0.07 -0.03 -0.55 8.50 8.09 2j5hA7 CYS 4 HA 0.03 0.10 0.64 -0.75 4.58 4.60 2j5hA7 CYS 4 HB2 0.05 -0.07 0.07 -0.04 2.97 2.97 2j5hA7 CYS 4 HB3 0.05 -0.05 0.01 -0.04 2.97 2.93 2j5hA7 GLY 5 H 0.04 0.18 0.08 -0.55 8.43 8.19 2j5hA7 GLY 5 HA2 0.05 0.07 0.33 -0.51 4.01 3.95 2j5hA7 GLY 5 HA3 0.07 0.10 0.05 -0.51 4.01 3.72 2j5hA7 SER 6 H 0.06 0.00 0.18 -0.55 8.46 8.16 2j5hA7 SER 6 HA 0.03 0.18 0.76 -0.75 4.49 4.71 2j5hA7 SER 6 HB2 0.02 0.12 0.11 -0.04 3.95 4.16 2j5hA7 SER 6 HB3 0.03 0.03 0.08 -0.04 3.93 4.04 2j5hA7 ILE 7 H 0.03 0.10 0.17 -0.55 8.25 8.00 2j5hA7 ILE 7 HA 0.05 0.43 0.83 -0.75 4.18 4.74 2j5hA7 ILE 7 HB 0.06 -0.05 0.04 -0.04 1.89 1.89 2j5hA7 ILE 7 HD13 0.05 0.05 -0.25 -0.04 0.88 0.69 2j5hA7 ILE 7 HG12 0.04 -0.10 -0.12 -0.04 1.49 1.28 2j5hA7 ILE 7 HG13 0.05 0.00 -0.04 -0.04 1.21 1.18 2j5hA7 ILE 7 HG23 0.11 0.04 0.07 -0.04 0.93 1.11 2j5hA7 LEU 8 H 0.08 0.41 0.29 -0.55 8.37 8.60 2j5hA7 LEU 8 HA -0.17 0.08 0.42 -0.75 4.35 3.93 2j5hA7 LEU 8 HB2 -0.02 0.04 -0.63 -0.04 1.64 0.99 2j5hA7 LEU 8 HB3 -0.01 -0.15 -0.43 -0.04 1.64 1.01 2j5hA7 LEU 8 HG -0.09 -0.14 -0.05 -0.04 1.64 1.32 2j5hA7 LEU 8 HD13 -0.08 0.02 0.03 -0.04 0.93 0.86 2j5hA7 LEU 8 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.70 2j5hA7 HIS 9 H -0.12 0.03 -0.16 -0.55 8.41 7.62 2j5hA7 HIS 9 HA 0.02 0.29 0.48 -0.75 4.63 4.67 2j5hA7 HIS 9 HB2 0.02 -0.05 0.08 -0.04 3.26 3.27 2j5hA7 HIS 9 HB3 0.02 0.18 0.38 -0.04 3.20 3.74 2j5hA7 HIS 9 HD2 0.02 -0.02 -0.02 -0.04 6.97 6.90 2j5hA7 HIS 9 HE1 0.02 -0.02 -0.08 -0.04 7.75 7.61 2j5hA7 GLY 10 H 0.06 0.66 0.24 -0.55 8.43 8.85 2j5hA7 GLY 10 HA2 0.02 0.10 0.57 -0.51 4.01 4.19 2j5hA7 GLY 10 HA3 0.07 -0.00 0.40 -0.51 4.01 3.97 2j5hA7 THR 11 H 0.06 0.26 0.12 -0.55 8.28 8.18 2j5hA7 THR 11 HA 0.09 0.11 0.67 -0.75 4.39 4.50 2j5hA7 THR 11 HB 0.03 -0.10 0.14 -0.04 4.32 4.35 2j5hA7 THR 11 HG23 0.05 0.07 -0.01 -0.04 1.22 1.29 2j5hA7 TRP 12 H 0.25 0.10 0.07 -0.55 7.97 7.85 2j5hA7 TRP 12 HA -0.00 0.14 0.56 -0.75 4.62 4.57 2j5hA7 TRP 12 HB2 -0.01 -0.01 0.10 -0.04 3.23 3.28 2j5hA7 TRP 12 HB3 -0.01 0.04 0.03 -0.04 3.23 3.25 2j5hA7 TRP 12 HD1 -0.00 -0.00 0.00 -0.04 7.22 7.18 2j5hA7 TRP 12 HE1 -0.00 0.03 0.02 -0.04 10.20 10.20 2j5hA7 TRP 12 HE3 -0.01 0.05 -0.00 -0.04 7.59 7.59 2j5hA7 TRP 12 HZ2 -0.00 0.02 0.01 -0.04 7.44 7.43 2j5hA7 TRP 12 HZ3 -0.01 0.02 0.02 -0.04 7.13 7.12 2j5hA7 TRP 12 HH2 -0.00 0.02 0.01 -0.04 7.19 7.18 2j5hA7 LEU 13 H -0.82 0.05 0.15 -0.55 8.37 7.21 2j5hA7 LEU 13 HA -0.46 0.04 0.30 -0.75 4.35 3.48 2j5hA7 LEU 13 HB2 0.10 -0.01 -0.04 -0.04 1.64 1.65 2j5hA7 LEU 13 HB3 -0.03 0.09 0.10 -0.04 1.64 1.76 2j5hA7 LEU 13 HG -0.06 0.03 0.09 -0.04 1.64 1.65 2j5hA7 LEU 13 HD13 0.20 -0.02 0.02 -0.04 0.93 1.09 2j5hA7 LEU 13 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 2j5hA7 PRO 14 HA -0.14 0.11 0.58 -0.51 4.44 4.48 2j5hA7 PRO 14 HB2 -0.07 0.05 0.16 -0.04 2.28 2.38 2j5hA7 PRO 14 HB3 -0.11 -0.00 0.09 -0.04 2.02 1.96 2j5hA7 PRO 14 HG2 -0.06 0.06 0.09 -0.04 2.03 2.08 2j5hA7 PRO 14 HG3 -0.08 0.02 0.08 -0.04 2.03 2.01 2j5hA7 PRO 14 HD2 -0.09 0.11 0.12 -0.04 3.68 3.78 2j5hA7 PRO 14 HD3 -0.17 0.07 0.11 -0.04 3.65 3.63 2j5hA7 LYS 15 H -0.08 0.58 -0.41 -0.55 8.42 7.96 2j5hA7 LYS 15 HA -0.02 0.10 0.84 -0.75 4.32 4.48 2j5hA7 LYS 15 HB2 0.01 0.14 -0.07 -0.04 1.87 1.91 2j5hA7 LYS 15 HB3 0.01 0.01 -0.07 -0.04 1.79 1.70 2j5hA7 LYS 15 HG2 0.02 -0.10 -0.08 -0.04 1.46 1.26 2j5hA7 LYS 15 HG3 0.00 0.03 -0.07 -0.04 1.46 1.39 2j5hA7 LYS 15 HD2 -0.01 -0.02 -0.33 -0.04 1.69 1.29 2j5hA7 LYS 15 HD3 0.01 -0.05 -0.12 -0.04 1.68 1.48 2j5hA7 LYS 15 HE2 -0.03 0.22 -0.19 -0.04 2.99 2.95 2j5hA7 LYS 15 HE3 -0.02 -0.07 -0.19 -0.04 2.99 2.67 2j5hA7 LYS 16 H -0.02 0.34 0.18 -0.55 8.42 8.36 2j5hA7 LYS 16 HA 0.01 -0.11 0.45 -0.75 4.32 3.92 2j5hA7 LYS 16 HB2 -0.03 -0.04 0.01 -0.04 1.87 1.77 2j5hA7 LYS 16 HB3 -0.01 0.13 0.14 -0.04 1.79 2.01 2j5hA7 LYS 16 HG2 0.01 0.04 -0.12 -0.04 1.46 1.35 2j5hA7 LYS 16 HG3 0.01 -0.05 0.02 -0.04 1.46 1.40 2j5hA7 LYS 16 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 2j5hA7 LYS 16 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2j5hA7 LYS 16 HE2 -0.01 0.04 0.00 -0.04 2.99 2.98 2j5hA7 LYS 16 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 2j5hA7 CYS 17 H 0.04 0.07 0.09 -0.55 8.50 8.16 2j5hA7 CYS 17 HA 0.04 0.20 0.51 -0.75 4.58 4.57 2j5hA7 CYS 17 HB2 0.03 0.42 -0.53 -0.04 2.97 2.85 2j5hA7 CYS 17 HB3 0.04 -0.18 -0.08 -0.04 2.97 2.71 2j5hA7 SER 18 H 0.04 0.17 0.03 -0.55 8.46 8.15 2j5hA7 SER 18 HA 0.03 -0.13 0.42 -0.75 4.49 4.06 2j5hA7 SER 18 HB2 0.03 -0.20 0.30 -0.04 3.95 4.04 2j5hA7 SER 18 HB3 0.01 -0.02 0.00 -0.04 3.93 3.88 2j5hA7 LEU 19 H 0.03 0.03 0.23 -0.55 8.37 8.11 2j5hA7 LEU 19 HA 0.07 0.21 0.49 -0.75 4.35 4.37 2j5hA7 LEU 19 HB2 0.05 0.05 -0.21 -0.04 1.64 1.50 2j5hA7 LEU 19 HB3 0.05 0.03 0.09 -0.04 1.64 1.76 2j5hA7 LEU 19 HG 0.05 -0.03 0.03 -0.04 1.64 1.65 2j5hA7 LEU 19 HD13 0.05 0.02 -0.00 -0.04 0.93 0.95 2j5hA7 LEU 19 HD23 0.07 -0.03 0.18 -0.04 0.89 1.07 2j5hA7 CYS 20 H 0.03 0.42 0.34 -0.55 8.50 8.74 2j5hA7 CYS 20 HA 0.02 -0.30 0.48 -0.75 4.58 4.02 2j5hA7 CYS 20 HB2 0.00 -0.10 -0.28 -0.04 2.97 2.56 2j5hA7 CYS 20 HB3 0.02 0.25 -0.19 -0.04 2.97 3.01 2j5hA7 ARG 21 H 0.05 0.04 0.08 -0.55 8.46 8.08 2j5hA7 ARG 21 HA 0.09 0.11 0.43 -0.75 4.34 4.22 2j5hA7 ARG 21 HB2 0.16 0.04 0.17 -0.04 1.90 2.23 2j5hA7 ARG 21 HB3 0.10 0.20 0.17 -0.04 1.80 2.23 2j5hA7 ARG 21 HG2 0.10 -0.22 -0.32 -0.04 1.67 1.19 2j5hA7 ARG 21 HG3 0.24 0.10 -0.07 -0.04 1.67 1.90 2j5hA7 ARG 21 HD2 0.26 -0.03 -0.08 -0.04 3.22 3.33 2j5hA7 ARG 21 HD3 0.25 0.03 -0.02 -0.04 3.22 3.44 2j5hA7 CYS 22 H 0.07 -0.06 0.15 -0.55 8.50 8.12 2j5hA7 CYS 22 HA 0.09 0.11 0.35 -0.75 4.58 4.37 2j5hA7 CYS 22 HB2 0.06 -0.03 -0.07 -0.04 2.97 2.89 2j5hA7 CYS 22 HB3 0.07 -0.10 -0.31 -0.04 2.97 2.58 2j5hA7 TRP 23 H 0.21 0.41 0.06 -0.55 7.97 8.10 2j5hA7 TRP 23 HA -0.41 0.20 0.74 -0.75 4.62 4.40 2j5hA7 TRP 23 HB2 -0.23 -0.04 -0.01 -0.04 3.23 2.91 2j5hA7 TRP 23 HB3 -0.77 -0.02 -0.02 -0.04 3.23 2.39 2j5hA7 TRP 23 HD1 -0.22 0.32 -0.10 -0.04 7.22 7.18 2j5hA7 TRP 23 HE1 -0.18 0.00 -0.02 -0.04 10.20 9.96 2j5hA7 TRP 23 HE3 -0.22 -0.01 -0.02 -0.04 7.59 7.30 2j5hA7 TRP 23 HZ2 -0.13 -0.00 -0.01 -0.04 7.44 7.25 2j5hA7 TRP 23 HZ3 -0.02 -0.02 -0.01 -0.04 7.13 7.04 2j5hA7 TRP 23 HH2 -0.05 -0.02 -0.01 -0.04 7.19 7.07 2j5hA7 HIS 24 H -1.25 0.21 0.16 -0.55 8.41 6.99 2j5hA7 HIS 24 HA 0.07 -0.03 0.48 -0.75 4.63 4.40 2j5hA7 HIS 24 HB2 -0.05 0.03 0.08 -0.04 3.26 3.28 2j5hA7 HIS 24 HB3 -0.02 0.01 0.14 -0.04 3.20 3.29 2j5hA7 HIS 24 HD2 -0.03 -0.00 0.06 -0.04 6.97 6.96 2j5hA7 HIS 24 HE1 -1.40 0.06 0.04 -0.04 7.75 6.41 2j5hA7 GLY 25 H 0.10 0.16 0.29 -0.55 8.43 8.43 2j5hA7 GLY 25 HA2 0.10 0.07 0.35 -0.51 4.01 4.02 2j5hA7 GLY 25 HA3 0.08 -0.01 0.32 -0.51 4.01 3.89 2j5hA7 GLN 26 H 0.12 0.61 -0.37 -0.55 8.47 8.29 2j5hA7 GLN 26 HA 0.07 0.10 0.74 -0.75 4.36 4.52 2j5hA7 GLN 26 HB2 0.23 0.03 -0.15 -0.04 2.15 2.22 2j5hA7 GLN 26 HB3 0.11 -0.15 -0.07 -0.04 2.02 1.88 2j5hA7 GLN 26 HG2 0.09 -0.01 0.01 -0.04 2.40 2.45 2j5hA7 GLN 26 HG3 0.15 0.10 -0.48 -0.04 2.39 2.11 2j5hA7 GLN 26 HE21 0.16 -0.01 -0.03 -0.04 6.97 7.05 2j5hA7 GLN 26 HE22 0.13 0.03 -0.04 -0.04 7.69 7.76 2j5hA7 LEU 27 H 0.03 0.21 0.11 -0.55 8.37 8.18 2j5hA7 LEU 27 HA 0.05 0.08 0.32 -0.75 4.35 4.04 2j5hA7 LEU 27 HB2 0.01 0.02 0.11 -0.04 1.64 1.74 2j5hA7 LEU 27 HB3 0.01 0.05 0.11 -0.04 1.64 1.78 2j5hA7 LEU 27 HG -0.01 0.07 0.03 -0.04 1.64 1.68 2j5hA7 LEU 27 HD13 -0.03 -0.04 0.08 -0.04 0.93 0.90 2j5hA7 LEU 27 HD23 -0.04 -0.02 -0.17 -0.04 0.89 0.61 2j5hA7 HIS 28 H 0.00 0.03 -0.28 -0.55 8.41 7.62 2j5hA7 HIS 28 HA -0.27 0.04 0.25 -0.75 4.63 3.89 2j5hA7 HIS 28 HB2 -0.25 -0.06 -0.13 -0.04 3.26 2.78 2j5hA7 HIS 28 HB3 -0.49 0.06 -0.10 -0.04 3.20 2.62 2j5hA7 HIS 28 HD2 -0.45 -0.02 -0.03 -0.04 6.97 6.42 2j5hA7 HIS 28 HE1 -0.92 -0.01 -0.05 -0.04 7.75 6.73 2j5hA7 CYS 29 H -0.11 -0.02 -0.16 -0.55 8.50 7.65 2j5hA7 CYS 29 HA -0.02 -0.06 0.53 -0.75 4.58 4.28 2j5hA7 CYS 29 HB2 -0.07 -0.00 -0.04 -0.04 2.97 2.82 2j5hA7 CYS 29 HB3 -0.03 -0.06 0.04 -0.04 2.97 2.88 2j5hA7 LEU 30 H -0.00 0.19 0.27 -0.55 8.37 8.28 2j5hA7 LEU 30 HA -0.05 0.13 0.15 -0.75 4.35 3.82 2j5hA7 LEU 30 HB2 -0.02 -0.03 0.13 -0.04 1.64 1.68 2j5hA7 LEU 30 HB3 -0.04 0.17 -0.01 -0.04 1.64 1.73 2j5hA7 LEU 30 HG 0.05 0.00 -0.10 -0.04 1.64 1.56 2j5hA7 LEU 30 HD13 0.04 -0.02 -0.40 -0.04 0.93 0.51 2j5hA7 LEU 30 HD23 0.07 0.03 -0.08 -0.04 0.89 0.86 2j5hA7 PRO 31 HA 0.03 -0.02 0.96 -0.51 4.44 4.90 2j5hA7 PRO 31 HB2 0.04 0.01 0.03 -0.04 2.28 2.32 2j5hA7 PRO 31 HB3 0.02 0.09 0.06 -0.04 2.02 2.15 2j5hA7 PRO 31 HG2 0.06 -0.20 0.18 -0.04 2.03 2.03 2j5hA7 PRO 31 HG3 0.03 0.17 0.07 -0.04 2.03 2.26 2j5hA7 PRO 31 HD2 0.02 0.18 0.21 -0.04 3.68 4.05 2j5hA7 PRO 31 HD3 -0.01 0.20 0.07 -0.04 3.65 3.88 2j5hA7 GLN 32 H 0.05 0.09 0.09 -0.55 8.47 8.16 2j5hA7 GLN 32 HA 0.07 0.08 0.20 -0.75 4.36 3.95 2j5hA7 GLN 32 HB2 0.04 0.12 0.29 -0.04 2.15 2.57 2j5hA7 GLN 32 HB3 0.05 0.12 0.14 -0.04 2.02 2.29 2j5hA7 GLN 32 HG2 0.04 -0.04 -0.30 -0.04 2.40 2.07 2j5hA7 GLN 32 HG3 0.04 0.04 -0.02 -0.04 2.39 2.42 2j5hA7 GLN 32 HE21 0.05 -0.08 -0.01 -0.04 6.97 6.89 2j5hA7 GLN 32 HE22 0.05 0.55 0.04 -0.04 7.69 8.28 2j5hA7 THR 33 H 0.06 -0.10 -0.09 -0.55 8.28 7.59 2j5hA7 THR 33 HA 0.04 0.30 0.51 -0.75 4.39 4.49 2j5hA7 THR 33 HB 0.05 -0.26 0.10 -0.04 4.32 4.16 2j5hA7 THR 33 HG23 0.00 0.03 -0.40 -0.04 1.22 0.81 2j5hA7 PHE 34 H 0.13 0.05 -0.03 -0.55 8.34 7.94 2j5hA7 PHE 34 HA -0.01 0.00 0.34 -0.75 4.62 4.20 2j5hA7 PHE 34 HB2 -0.00 -0.07 0.02 -0.04 3.15 3.06 2j5hA7 PHE 34 HB3 0.00 0.15 -0.01 -0.04 3.06 3.17 2j5hA7 PHE 34 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.25 2j5hA7 PHE 34 HD2 -0.00 -0.00 0.02 -0.04 7.28 7.26 2j5hA7 PHE 34 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 2j5hA7 LEU 35 H -0.09 0.70 -0.32 -0.55 8.37 8.10 2j5hA7 LEU 35 HA -0.26 0.10 0.65 -0.75 4.35 4.08 2j5hA7 LEU 35 HB2 -0.39 0.01 0.07 -0.04 1.64 1.29 2j5hA7 LEU 35 HB3 -0.24 -0.03 -0.00 -0.04 1.64 1.33 2j5hA7 LEU 35 HG -1.49 0.01 -0.37 -0.04 1.64 -0.26 2j5hA7 LEU 35 HD13 -0.39 -0.01 -0.04 -0.04 0.93 0.45 2j5hA7 LEU 35 HD23 -0.28 -0.00 0.03 -0.04 0.89 0.60 2j5hA7 PRO 36 HA -0.04 0.08 0.52 -0.51 4.44 4.49 2j5hA7 PRO 36 HB2 -0.00 0.00 -0.07 -0.04 2.28 2.17 2j5hA7 PRO 36 HB3 -0.02 0.05 0.11 -0.04 2.02 2.11 2j5hA7 PRO 36 HG2 0.02 -0.01 0.11 -0.04 2.03 2.11 2j5hA7 PRO 36 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2j5hA7 PRO 36 HD2 -0.03 0.14 0.29 -0.04 3.68 4.04 2j5hA7 PRO 36 HD3 -0.07 0.11 0.19 -0.04 3.65 3.85 2j5hA7 GLY 37 H -0.02 0.14 0.14 -0.55 8.43 8.14 2j5hA7 GLY 37 HA2 -0.01 0.18 0.39 -0.51 4.01 4.06 2j5hA7 GLY 37 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.80 2j5hA7 CYS 38 H 0.01 -0.07 -0.76 -0.55 8.50 7.12 2j5hA7 CYS 38 HA 0.03 0.00 0.20 -0.75 4.58 4.06 2j5hA7 CYS 38 HB2 0.01 0.34 -0.49 -0.04 2.97 2.78 2j5hA7 CYS 38 HB3 0.01 -0.04 0.05 -0.04 2.97 2.95 2j5hA7 ASP 39 H 0.04 0.61 0.15 -0.55 8.40 8.66 2j5hA7 ASP 39 HA 0.03 0.11 0.09 -0.75 4.63 4.10 2j5hA7 ASP 39 HB2 0.02 0.11 0.10 -0.04 2.71 2.90 2j5hA7 ASP 39 HB3 0.02 -0.04 0.06 -0.04 2.70 2.70