============================================================================= 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 11.856 7.317 -4.069 -99.200 -91.000 HIS 9 0.900 -5.515 0.247 -9.784 -99.200 -91.000 TRP 12 1.040 -5.977 -9.455 -15.805 -99.200 -91.000 TRP6 12 1.020 -7.443 -11.224 -16.505 -99.200 -91.000 TRP 23 1.040 0.596 11.072 3.161 -99.200 -91.000 TRP6 23 1.020 -0.249 11.459 5.373 -99.200 -91.000 HIS 24 0.900 10.598 11.322 0.731 -99.200 -91.000 HIS 28 0.900 2.800 0.823 7.502 -99.200 -91.000 PHE 34 1.000 4.750 -3.084 1.714 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j5hA6 LYS 1 H 0.08 0.00 0.12 -0.55 8.42 8.07 2j5hA6 LYS 1 HA 0.06 -0.03 0.19 -0.75 4.32 3.78 2j5hA6 LYS 1 HB2 0.07 0.03 0.00 -0.04 1.87 1.93 2j5hA6 LYS 1 HB3 0.05 -0.12 0.02 -0.04 1.79 1.71 2j5hA6 LYS 1 HG2 0.05 0.01 0.02 -0.04 1.46 1.50 2j5hA6 LYS 1 HG3 0.04 -0.00 0.05 -0.04 1.46 1.51 2j5hA6 LYS 1 HD2 0.05 0.01 0.03 -0.04 1.69 1.73 2j5hA6 LYS 1 HD3 0.04 0.02 0.02 -0.04 1.68 1.71 2j5hA6 LYS 1 HE2 0.04 -0.00 0.03 -0.04 2.99 3.02 2j5hA6 LYS 1 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 2j5hA6 GLU 2 H 0.02 0.14 0.07 -0.55 8.60 8.28 2j5hA6 GLU 2 HA -0.11 0.11 0.23 -0.75 4.29 3.76 2j5hA6 GLU 2 HB2 -0.03 0.02 0.09 -0.04 2.09 2.14 2j5hA6 GLU 2 HB3 -0.06 -0.02 0.07 -0.04 1.99 1.93 2j5hA6 GLU 2 HG2 -0.17 -0.03 -0.14 -0.04 2.34 1.95 2j5hA6 GLU 2 HG3 -0.13 0.06 0.03 -0.04 2.34 2.26 2j5hA6 HIS 3 H 0.03 -0.03 -0.50 -0.55 8.41 7.36 2j5hA6 HIS 3 HA -0.12 0.06 0.25 -0.75 4.63 4.06 2j5hA6 HIS 3 HB2 -0.62 -0.04 0.15 -0.04 3.26 2.72 2j5hA6 HIS 3 HB3 -0.20 0.04 0.01 -0.04 3.20 3.01 2j5hA6 HIS 3 HD2 -0.17 -0.08 0.10 -0.04 6.97 6.78 2j5hA6 HIS 3 HE1 -0.03 -0.04 -0.05 -0.04 7.75 7.59 2j5hA6 CYS 4 H -0.06 0.18 0.18 -0.55 8.50 8.25 2j5hA6 CYS 4 HA -0.02 -0.10 0.77 -0.75 4.58 4.47 2j5hA6 CYS 4 HB2 0.05 0.05 0.22 -0.04 2.97 3.25 2j5hA6 CYS 4 HB3 0.01 0.05 0.10 -0.04 2.97 3.09 2j5hA6 GLY 5 H -0.10 0.35 0.08 -0.55 8.43 8.21 2j5hA6 GLY 5 HA2 -0.11 -0.05 0.25 -0.51 4.01 3.59 2j5hA6 GLY 5 HA3 -0.14 0.19 0.48 -0.51 4.01 4.04 2j5hA6 SER 6 H -0.05 0.02 -0.22 -0.55 8.46 7.67 2j5hA6 SER 6 HA -0.03 -0.01 -0.04 -0.75 4.49 3.65 2j5hA6 SER 6 HB2 -0.01 0.21 -0.20 -0.04 3.95 3.91 2j5hA6 SER 6 HB3 -0.01 0.07 0.14 -0.04 3.93 4.10 2j5hA6 ILE 7 H -0.06 -0.14 -0.73 -0.55 8.25 6.77 2j5hA6 ILE 7 HA -0.03 0.12 0.38 -0.75 4.18 3.90 2j5hA6 ILE 7 HB -0.05 -0.10 -0.09 -0.04 1.89 1.61 2j5hA6 ILE 7 HD13 -0.03 -0.00 -0.02 -0.04 0.88 0.78 2j5hA6 ILE 7 HG12 -0.03 0.10 -0.01 -0.04 1.49 1.51 2j5hA6 ILE 7 HG13 -0.06 -0.11 -0.11 -0.04 1.21 0.88 2j5hA6 ILE 7 HG23 -0.00 0.04 -0.08 -0.04 0.93 0.84 2j5hA6 LEU 8 H -0.04 0.27 0.16 -0.55 8.37 8.22 2j5hA6 LEU 8 HA -0.25 -0.02 0.74 -0.75 4.35 4.06 2j5hA6 LEU 8 HB2 -0.13 0.10 -0.17 -0.04 1.64 1.40 2j5hA6 LEU 8 HB3 -0.16 0.00 0.06 -0.04 1.64 1.50 2j5hA6 LEU 8 HG -0.98 0.00 -0.05 -0.04 1.64 0.57 2j5hA6 LEU 8 HD13 -0.18 -0.01 -0.05 -0.04 0.93 0.65 2j5hA6 LEU 8 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.79 2j5hA6 HIS 9 H -0.32 -0.01 0.17 -0.55 8.41 7.70 2j5hA6 HIS 9 HA 0.01 0.32 0.70 -0.75 4.63 4.90 2j5hA6 HIS 9 HB2 0.02 0.03 0.17 -0.04 3.26 3.44 2j5hA6 HIS 9 HB3 0.01 0.01 0.29 -0.04 3.20 3.47 2j5hA6 HIS 9 HD2 -0.01 0.04 -0.01 -0.04 6.97 6.95 2j5hA6 HIS 9 HE1 -0.00 -0.01 -0.07 -0.04 7.75 7.63 2j5hA6 GLY 10 H 0.11 0.27 0.27 -0.55 8.43 8.54 2j5hA6 GLY 10 HA2 0.07 -0.08 0.16 -0.51 4.01 3.65 2j5hA6 GLY 10 HA3 0.09 0.11 0.36 -0.51 4.01 4.05 2j5hA6 THR 11 H 0.12 0.27 0.28 -0.55 8.28 8.40 2j5hA6 THR 11 HA 0.12 0.11 0.73 -0.75 4.39 4.59 2j5hA6 THR 11 HB 0.08 0.26 -0.01 -0.04 4.32 4.61 2j5hA6 THR 11 HG23 0.08 0.04 0.06 -0.04 1.22 1.35 2j5hA6 TRP 12 H 0.27 0.09 0.13 -0.55 7.97 7.91 2j5hA6 TRP 12 HA -0.01 0.19 0.71 -0.75 4.62 4.75 2j5hA6 TRP 12 HB2 -0.00 0.01 0.11 -0.04 3.23 3.31 2j5hA6 TRP 12 HB3 -0.00 0.03 0.08 -0.04 3.23 3.29 2j5hA6 TRP 12 HD1 -0.01 0.04 0.06 -0.04 7.22 7.27 2j5hA6 TRP 12 HE1 -0.01 0.02 0.04 -0.04 10.20 10.21 2j5hA6 TRP 12 HE3 -0.00 0.03 0.01 -0.04 7.59 7.58 2j5hA6 TRP 12 HZ2 -0.01 0.01 0.03 -0.04 7.44 7.43 2j5hA6 TRP 12 HZ3 -0.00 0.01 0.02 -0.04 7.13 7.12 2j5hA6 TRP 12 HH2 -0.00 0.01 0.02 -0.04 7.19 7.18 2j5hA6 LEU 13 H -1.29 0.07 0.16 -0.55 8.37 6.76 2j5hA6 LEU 13 HA -0.75 0.03 0.33 -0.75 4.35 3.20 2j5hA6 LEU 13 HB2 0.07 -0.10 -0.27 -0.04 1.64 1.30 2j5hA6 LEU 13 HB3 -0.06 0.17 0.18 -0.04 1.64 1.88 2j5hA6 LEU 13 HG -0.17 0.03 0.11 -0.04 1.64 1.57 2j5hA6 LEU 13 HD13 -0.07 -0.02 0.03 -0.04 0.93 0.84 2j5hA6 LEU 13 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 2j5hA6 PRO 14 HA -0.15 0.08 0.56 -0.51 4.44 4.42 2j5hA6 PRO 14 HB2 -0.07 0.03 0.20 -0.04 2.28 2.40 2j5hA6 PRO 14 HB3 -0.11 -0.04 0.12 -0.04 2.02 1.95 2j5hA6 PRO 14 HG2 -0.06 0.15 0.06 -0.04 2.03 2.14 2j5hA6 PRO 14 HG3 -0.08 -0.02 0.08 -0.04 2.03 1.98 2j5hA6 PRO 14 HD2 -0.10 0.11 0.19 -0.04 3.68 3.84 2j5hA6 PRO 14 HD3 -0.17 0.04 0.14 -0.04 3.65 3.61 2j5hA6 LYS 15 H -0.10 0.36 -1.20 -0.55 8.42 6.93 2j5hA6 LYS 15 HA 0.02 0.07 0.13 -0.75 4.32 3.78 2j5hA6 LYS 15 HB2 0.04 0.13 0.05 -0.04 1.87 2.05 2j5hA6 LYS 15 HB3 0.08 -0.12 0.21 -0.04 1.79 1.91 2j5hA6 LYS 15 HG2 0.09 -0.06 0.02 -0.04 1.46 1.47 2j5hA6 LYS 15 HG3 -0.03 0.17 0.07 -0.04 1.46 1.63 2j5hA6 LYS 15 HD2 -0.13 0.05 -0.22 -0.04 1.69 1.35 2j5hA6 LYS 15 HD3 -0.05 0.08 -0.34 -0.04 1.68 1.32 2j5hA6 LYS 15 HE2 -0.37 -0.03 -0.04 -0.04 2.99 2.51 2j5hA6 LYS 15 HE3 -0.32 0.02 -0.01 -0.04 2.99 2.63 2j5hA6 LYS 16 H 0.05 -0.03 0.19 -0.55 8.42 8.08 2j5hA6 LYS 16 HA 0.02 0.18 0.58 -0.75 4.32 4.35 2j5hA6 LYS 16 HB2 0.04 -0.11 0.06 -0.04 1.87 1.81 2j5hA6 LYS 16 HB3 0.03 0.05 0.01 -0.04 1.79 1.84 2j5hA6 LYS 16 HG2 0.03 0.01 0.00 -0.04 1.46 1.46 2j5hA6 LYS 16 HG3 0.02 0.04 0.09 -0.04 1.46 1.57 2j5hA6 LYS 16 HD2 0.04 -0.09 -0.60 -0.04 1.69 1.00 2j5hA6 LYS 16 HD3 0.05 -0.09 -0.10 -0.04 1.68 1.50 2j5hA6 LYS 16 HE2 0.04 -0.07 -0.10 -0.04 2.99 2.81 2j5hA6 LYS 16 HE3 0.03 -0.06 -0.04 -0.04 2.99 2.88 2j5hA6 CYS 17 H 0.05 0.21 0.33 -0.55 8.50 8.54 2j5hA6 CYS 17 HA 0.01 0.12 0.38 -0.75 4.58 4.34 2j5hA6 CYS 17 HB2 0.03 -0.05 -0.07 -0.04 2.97 2.83 2j5hA6 CYS 17 HB3 0.01 0.12 0.04 -0.04 2.97 3.10 2j5hA6 SER 18 H -0.02 0.17 0.08 -0.55 8.46 8.15 2j5hA6 SER 18 HA -0.06 0.11 0.53 -0.75 4.49 4.31 2j5hA6 SER 18 HB2 -0.08 0.03 0.17 -0.04 3.95 4.03 2j5hA6 SER 18 HB3 -0.34 -0.20 0.20 -0.04 3.93 3.54 2j5hA6 LEU 19 H -0.07 0.44 -0.19 -0.55 8.37 8.01 2j5hA6 LEU 19 HA -0.11 0.12 0.16 -0.75 4.35 3.77 2j5hA6 LEU 19 HB2 -0.07 0.19 0.16 -0.04 1.64 1.88 2j5hA6 LEU 19 HB3 -0.08 -0.10 -0.04 -0.04 1.64 1.39 2j5hA6 LEU 19 HG -0.12 -0.13 -0.22 -0.04 1.64 1.13 2j5hA6 LEU 19 HD13 -0.09 0.01 0.08 -0.04 0.93 0.89 2j5hA6 LEU 19 HD23 -0.11 0.00 -0.06 -0.04 0.89 0.67 2j5hA6 CYS 20 H -0.10 0.44 0.20 -0.55 8.50 8.50 2j5hA6 CYS 20 HA -0.12 -0.05 0.14 -0.75 4.58 3.80 2j5hA6 CYS 20 HB2 -0.10 0.14 0.02 -0.04 2.97 2.99 2j5hA6 CYS 20 HB3 -0.08 0.05 -0.12 -0.04 2.97 2.77 2j5hA6 ARG 21 H -0.10 0.19 0.14 -0.55 8.46 8.14 2j5hA6 ARG 21 HA -0.00 0.19 0.74 -0.75 4.34 4.52 2j5hA6 ARG 21 HB2 -0.25 0.00 0.01 -0.04 1.90 1.62 2j5hA6 ARG 21 HB3 -0.12 0.03 -0.21 -0.04 1.80 1.46 2j5hA6 ARG 21 HG2 -0.06 0.06 0.04 -0.04 1.67 1.67 2j5hA6 ARG 21 HG3 -0.17 0.03 -0.31 -0.04 1.67 1.18 2j5hA6 ARG 21 HD2 -0.62 -0.02 -0.08 -0.04 3.22 2.46 2j5hA6 ARG 21 HD3 -1.16 0.01 -0.07 -0.04 3.22 1.96 2j5hA6 CYS 22 H 0.07 0.28 0.07 -0.55 8.50 8.38 2j5hA6 CYS 22 HA 0.09 0.02 0.85 -0.75 4.58 4.79 2j5hA6 CYS 22 HB2 0.04 0.03 0.02 -0.04 2.97 3.01 2j5hA6 CYS 22 HB3 0.09 0.07 0.19 -0.04 2.97 3.28 2j5hA6 TRP 23 H 0.28 0.50 0.08 -0.55 7.97 8.29 2j5hA6 TRP 23 HA 0.04 0.22 0.63 -0.75 4.62 4.76 2j5hA6 TRP 23 HB2 0.02 0.11 0.04 -0.04 3.23 3.35 2j5hA6 TRP 23 HB3 0.03 -0.07 0.08 -0.04 3.23 3.24 2j5hA6 TRP 23 HD1 0.01 0.08 -0.37 -0.04 7.22 6.90 2j5hA6 TRP 23 HE1 0.00 0.02 -0.02 -0.04 10.20 10.15 2j5hA6 TRP 23 HE3 0.02 -0.03 -0.04 -0.04 7.59 7.50 2j5hA6 TRP 23 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 2j5hA6 TRP 23 HZ3 0.01 0.00 -0.02 -0.04 7.13 7.08 2j5hA6 TRP 23 HH2 0.00 0.01 -0.01 -0.04 7.19 7.15 2j5hA6 HIS 24 H 0.23 0.14 0.14 -0.55 8.41 8.37 2j5hA6 HIS 24 HA 0.09 0.01 0.21 -0.75 4.63 4.19 2j5hA6 HIS 24 HB2 0.07 -0.02 -0.21 -0.04 3.26 3.06 2j5hA6 HIS 24 HB3 0.03 0.15 -0.06 -0.04 3.20 3.28 2j5hA6 HIS 24 HD2 0.03 0.03 -0.04 -0.04 6.97 6.94 2j5hA6 HIS 24 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 2j5hA6 GLY 25 H 0.15 0.77 0.11 -0.55 8.43 8.91 2j5hA6 GLY 25 HA2 0.07 0.04 0.30 -0.51 4.01 3.92 2j5hA6 GLY 25 HA3 0.09 0.11 0.68 -0.51 4.01 4.38 2j5hA6 GLN 26 H 0.24 0.09 -0.45 -0.55 8.47 7.80 2j5hA6 GLN 26 HA 0.10 0.14 0.39 -0.75 4.36 4.23 2j5hA6 GLN 26 HB2 0.21 0.12 -0.16 -0.04 2.15 2.29 2j5hA6 GLN 26 HB3 0.30 -0.03 -0.09 -0.04 2.02 2.16 2j5hA6 GLN 26 HG2 0.07 0.12 -0.28 -0.04 2.40 2.28 2j5hA6 GLN 26 HG3 0.15 -0.11 -0.07 -0.04 2.39 2.32 2j5hA6 GLN 26 HE21 -0.03 0.02 -0.05 -0.04 6.97 6.86 2j5hA6 GLN 26 HE22 -0.02 -0.03 -0.08 -0.04 7.69 7.52 2j5hA6 LEU 27 H 0.00 0.14 -0.06 -0.55 8.37 7.91 2j5hA6 LEU 27 HA -0.05 0.20 0.59 -0.75 4.35 4.33 2j5hA6 LEU 27 HB2 -0.11 -0.02 0.10 -0.04 1.64 1.57 2j5hA6 LEU 27 HB3 -0.24 0.11 -0.05 -0.04 1.64 1.42 2j5hA6 LEU 27 HG -0.02 0.08 -0.02 -0.04 1.64 1.63 2j5hA6 LEU 27 HD13 -0.07 0.00 -0.05 -0.04 0.93 0.77 2j5hA6 LEU 27 HD23 -0.12 0.01 0.09 -0.04 0.89 0.83 2j5hA6 HIS 28 H -0.22 0.16 0.09 -0.55 8.41 7.89 2j5hA6 HIS 28 HA -0.18 0.07 0.38 -0.75 4.63 4.15 2j5hA6 HIS 28 HB2 -0.11 0.05 0.42 -0.04 3.26 3.58 2j5hA6 HIS 28 HB3 -0.05 0.13 0.07 -0.04 3.20 3.31 2j5hA6 HIS 28 HD2 -0.04 -0.04 -0.12 -0.04 6.97 6.73 2j5hA6 HIS 28 HE1 0.04 0.02 0.01 -0.04 7.75 7.77 2j5hA6 CYS 29 H -0.09 0.48 -0.13 -0.55 8.50 8.20 2j5hA6 CYS 29 HA -0.14 -0.01 0.21 -0.75 4.58 3.88 2j5hA6 CYS 29 HB2 -0.41 0.18 0.18 -0.04 2.97 2.88 2j5hA6 CYS 29 HB3 -0.17 0.15 0.28 -0.04 2.97 3.19 2j5hA6 LEU 30 H -0.09 0.62 0.03 -0.55 8.37 8.39 2j5hA6 LEU 30 HA 0.06 -0.02 0.39 -0.75 4.35 4.02 2j5hA6 LEU 30 HB2 -0.03 -0.05 0.04 -0.04 1.64 1.55 2j5hA6 LEU 30 HB3 0.01 0.09 0.16 -0.04 1.64 1.86 2j5hA6 LEU 30 HG -0.01 0.02 -0.42 -0.04 1.64 1.20 2j5hA6 LEU 30 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.80 2j5hA6 LEU 30 HD23 0.08 -0.00 0.07 -0.04 0.89 1.01 2j5hA6 PRO 31 HA -0.04 -0.09 0.27 -0.51 4.44 4.07 2j5hA6 PRO 31 HB2 0.02 0.18 -0.25 -0.04 2.28 2.19 2j5hA6 PRO 31 HB3 -0.03 0.03 -0.18 -0.04 2.02 1.79 2j5hA6 PRO 31 HG2 0.09 -0.03 -0.06 -0.04 2.03 1.99 2j5hA6 PRO 31 HG3 0.01 0.06 -0.04 -0.04 2.03 2.02 2j5hA6 PRO 31 HD2 0.08 0.06 -0.11 -0.04 3.68 3.68 2j5hA6 PRO 31 HD3 -0.08 0.09 0.02 -0.04 3.65 3.64 2j5hA6 GLN 32 H 0.07 0.05 -0.42 -0.55 8.47 7.63 2j5hA6 GLN 32 HA 0.04 0.14 0.18 -0.75 4.36 3.97 2j5hA6 GLN 32 HB2 0.06 0.01 -0.04 -0.04 2.15 2.13 2j5hA6 GLN 32 HB3 0.06 -0.03 0.06 -0.04 2.02 2.07 2j5hA6 GLN 32 HG2 0.05 0.13 -0.00 -0.04 2.40 2.54 2j5hA6 GLN 32 HG3 0.04 -0.05 0.02 -0.04 2.39 2.36 2j5hA6 GLN 32 HE21 0.03 0.08 -0.14 -0.04 6.97 6.89 2j5hA6 GLN 32 HE22 0.03 -0.02 -0.19 -0.04 7.69 7.48 2j5hA6 THR 33 H 0.06 0.21 -0.04 -0.55 8.28 7.96 2j5hA6 THR 33 HA 0.06 0.23 0.69 -0.75 4.39 4.61 2j5hA6 THR 33 HB 0.02 0.01 0.09 -0.04 4.32 4.40 2j5hA6 THR 33 HG23 0.02 -0.03 -0.14 -0.04 1.22 1.03 2j5hA6 PHE 34 H 0.19 0.19 -0.19 -0.55 8.34 7.99 2j5hA6 PHE 34 HA 0.01 0.08 0.54 -0.75 4.62 4.50 2j5hA6 PHE 34 HB2 0.00 -0.15 -0.03 -0.04 3.15 2.93 2j5hA6 PHE 34 HB3 0.02 0.25 -0.01 -0.04 3.06 3.27 2j5hA6 PHE 34 HZ -0.03 -0.08 0.05 -0.04 7.32 7.23 2j5hA6 PHE 34 HD2 0.02 -0.05 -0.07 -0.04 7.28 7.14 2j5hA6 PHE 34 HE2 -0.02 -0.07 0.05 -0.04 7.38 7.29 2j5hA6 LEU 35 H 0.12 0.15 -0.18 -0.55 8.37 7.92 2j5hA6 LEU 35 HA 0.02 0.22 0.52 -0.75 4.35 4.35 2j5hA6 LEU 35 HB2 0.17 0.05 -0.10 -0.04 1.64 1.72 2j5hA6 LEU 35 HB3 0.08 -0.06 -0.03 -0.04 1.64 1.59 2j5hA6 LEU 35 HG 0.03 0.03 -0.22 -0.04 1.64 1.44 2j5hA6 LEU 35 HD13 0.06 0.01 0.02 -0.04 0.93 0.98 2j5hA6 LEU 35 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 2j5hA6 PRO 36 HA 0.01 0.06 0.46 -0.51 4.44 4.46 2j5hA6 PRO 36 HB2 0.00 0.03 0.15 -0.04 2.28 2.42 2j5hA6 PRO 36 HB3 -0.00 0.05 0.07 -0.04 2.02 2.09 2j5hA6 PRO 36 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 2j5hA6 PRO 36 HG3 -0.01 0.05 0.06 -0.04 2.03 2.10 2j5hA6 PRO 36 HD2 0.01 0.11 0.12 -0.04 3.68 3.87 2j5hA6 PRO 36 HD3 -0.02 0.18 0.03 -0.04 3.65 3.80 2j5hA6 GLY 37 H 0.02 0.63 0.05 -0.55 8.43 8.58 2j5hA6 GLY 37 HA2 0.01 0.03 0.16 -0.51 4.01 3.69 2j5hA6 GLY 37 HA3 0.00 0.14 0.64 -0.51 4.01 4.28 2j5hA6 CYS 38 H 0.01 0.12 -0.03 -0.55 8.50 8.06 2j5hA6 CYS 38 HA 0.01 0.18 0.77 -0.75 4.58 4.78 2j5hA6 CYS 38 HB2 0.02 -0.05 -0.34 -0.04 2.97 2.56 2j5hA6 CYS 38 HB3 0.03 0.07 0.13 -0.04 2.97 3.15 2j5hA6 ASP 39 H 0.01 0.17 -0.09 -0.55 8.40 7.95 2j5hA6 ASP 39 HA 0.02 0.09 0.32 -0.75 4.63 4.30 2j5hA6 ASP 39 HB2 0.01 0.04 0.04 -0.04 2.71 2.75 2j5hA6 ASP 39 HB3 0.01 -0.02 0.01 -0.04 2.70 2.65