============================================================================= 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 13.451 9.693 -1.928 -99.200 -91.000 HIS 9 0.900 -1.716 -1.178 -11.127 -99.200 -91.000 TRP 12 1.040 -7.497 -11.514 -11.214 -99.200 -91.000 TRP6 12 1.020 -9.850 -11.513 -10.731 -99.200 -91.000 TRP 23 1.040 4.528 11.005 4.586 -99.200 -91.000 TRP6 23 1.020 3.107 12.927 4.361 -99.200 -91.000 HIS 24 0.900 11.480 12.326 2.281 -99.200 -91.000 HIS 28 0.900 6.299 -1.912 5.611 -99.200 -91.000 PHE 34 1.000 1.023 -6.304 6.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j5hA2 LYS 1 H -0.05 0.00 0.04 -0.55 8.42 7.85 2j5hA2 LYS 1 HA -0.17 -0.04 0.10 -0.75 4.32 3.45 2j5hA2 LYS 1 HB2 0.05 0.00 0.09 -0.04 1.87 1.97 2j5hA2 LYS 1 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.78 2j5hA2 LYS 1 HG2 0.01 -0.00 0.00 -0.04 1.46 1.43 2j5hA2 LYS 1 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.38 2j5hA2 LYS 1 HD2 -0.02 0.02 -0.25 -0.04 1.69 1.40 2j5hA2 LYS 1 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 2j5hA2 LYS 1 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2j5hA2 LYS 1 HE3 0.00 0.01 -0.05 -0.04 2.99 2.92 2j5hA2 GLU 2 H -0.20 0.17 0.06 -0.55 8.60 8.08 2j5hA2 GLU 2 HA -0.08 0.08 0.19 -0.75 4.29 3.73 2j5hA2 GLU 2 HB2 -0.11 0.04 0.13 -0.04 2.09 2.11 2j5hA2 GLU 2 HB3 -0.17 -0.09 0.13 -0.04 1.99 1.81 2j5hA2 GLU 2 HG2 -0.06 -0.10 -0.15 -0.04 2.34 1.99 2j5hA2 GLU 2 HG3 -0.05 0.02 0.03 -0.04 2.34 2.30 2j5hA2 HIS 3 H -0.46 0.07 -0.05 -0.55 8.41 7.42 2j5hA2 HIS 3 HA -0.15 -0.04 0.24 -0.75 4.63 3.93 2j5hA2 HIS 3 HB2 -0.28 0.17 0.02 -0.04 3.26 3.13 2j5hA2 HIS 3 HB3 -0.62 -0.11 0.15 -0.04 3.20 2.58 2j5hA2 HIS 3 HD2 -0.11 0.22 -0.17 -0.04 6.97 6.87 2j5hA2 HIS 3 HE1 -0.10 0.01 -0.05 -0.04 7.75 7.57 2j5hA2 CYS 4 H -0.05 0.09 -0.65 -0.55 8.50 7.35 2j5hA2 CYS 4 HA 0.03 -0.10 0.15 -0.75 4.58 3.90 2j5hA2 CYS 4 HB2 -0.03 0.18 -0.06 -0.04 2.97 3.02 2j5hA2 CYS 4 HB3 -0.01 0.04 0.06 -0.04 2.97 3.03 2j5hA2 GLY 5 H 0.02 0.06 0.07 -0.55 8.43 8.04 2j5hA2 GLY 5 HA2 0.00 0.22 0.78 -0.51 4.01 4.50 2j5hA2 GLY 5 HA3 0.02 0.01 0.31 -0.51 4.01 3.84 2j5hA2 SER 6 H 0.01 0.49 0.19 -0.55 8.46 8.60 2j5hA2 SER 6 HA -0.03 0.21 0.63 -0.75 4.49 4.55 2j5hA2 SER 6 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.90 2j5hA2 SER 6 HB3 -0.02 0.04 0.17 -0.04 3.93 4.07 2j5hA2 ILE 7 H -0.01 0.04 -0.01 -0.55 8.25 7.72 2j5hA2 ILE 7 HA -0.03 -0.08 0.26 -0.75 4.18 3.58 2j5hA2 ILE 7 HB -0.00 0.05 -0.02 -0.04 1.89 1.87 2j5hA2 ILE 7 HD13 0.02 -0.02 -0.22 -0.04 0.88 0.62 2j5hA2 ILE 7 HG12 0.01 -0.08 0.00 -0.04 1.49 1.38 2j5hA2 ILE 7 HG13 0.02 0.07 -0.02 -0.04 1.21 1.24 2j5hA2 ILE 7 HG23 0.02 0.05 0.02 -0.04 0.93 0.98 2j5hA2 LEU 8 H -0.08 0.12 0.14 -0.55 8.37 8.00 2j5hA2 LEU 8 HA -0.52 0.20 0.63 -0.75 4.35 3.91 2j5hA2 LEU 8 HB2 -0.11 0.17 -0.38 -0.04 1.64 1.28 2j5hA2 LEU 8 HB3 -0.10 -0.06 -0.24 -0.04 1.64 1.20 2j5hA2 LEU 8 HG -0.17 -0.18 0.01 -0.04 1.64 1.26 2j5hA2 LEU 8 HD13 -0.13 0.06 -0.05 -0.04 0.93 0.77 2j5hA2 LEU 8 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.78 2j5hA2 HIS 9 H -0.18 0.02 0.01 -0.55 8.41 7.72 2j5hA2 HIS 9 HA -0.04 0.08 0.45 -0.75 4.63 4.36 2j5hA2 HIS 9 HB2 -0.02 0.05 0.20 -0.04 3.26 3.45 2j5hA2 HIS 9 HB3 -0.02 0.17 0.28 -0.04 3.20 3.59 2j5hA2 HIS 9 HD2 -0.00 0.09 -0.14 -0.04 6.97 6.87 2j5hA2 HIS 9 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.65 2j5hA2 GLY 10 H -0.01 0.14 0.21 -0.55 8.43 8.22 2j5hA2 GLY 10 HA2 0.01 -0.01 0.45 -0.51 4.01 3.95 2j5hA2 GLY 10 HA3 0.05 0.11 0.58 -0.51 4.01 4.24 2j5hA2 THR 11 H 0.07 0.51 -0.63 -0.55 8.28 7.68 2j5hA2 THR 11 HA -0.02 0.08 0.72 -0.75 4.39 4.42 2j5hA2 THR 11 HB -0.12 -0.13 -0.11 -0.04 4.32 3.92 2j5hA2 THR 11 HG23 -0.50 0.06 -0.05 -0.04 1.22 0.68 2j5hA2 TRP 12 H -0.36 0.06 0.13 -0.55 7.97 7.25 2j5hA2 TRP 12 HA 0.01 0.15 0.66 -0.75 4.62 4.69 2j5hA2 TRP 12 HB2 0.00 -0.05 0.12 -0.04 3.23 3.27 2j5hA2 TRP 12 HB3 0.01 0.01 0.09 -0.04 3.23 3.30 2j5hA2 TRP 12 HD1 0.01 0.01 0.07 -0.04 7.22 7.28 2j5hA2 TRP 12 HE1 0.01 0.00 0.01 -0.04 10.20 10.19 2j5hA2 TRP 12 HE3 0.00 0.03 -0.28 -0.04 7.59 7.31 2j5hA2 TRP 12 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 2j5hA2 TRP 12 HZ3 0.00 -0.00 -0.05 -0.04 7.13 7.04 2j5hA2 TRP 12 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.12 2j5hA2 LEU 13 H 0.34 0.02 0.13 -0.55 8.37 8.32 2j5hA2 LEU 13 HA 0.14 -0.01 0.30 -0.75 4.35 4.02 2j5hA2 LEU 13 HB2 0.06 -0.00 0.13 -0.04 1.64 1.79 2j5hA2 LEU 13 HB3 -0.02 0.21 0.15 -0.04 1.64 1.94 2j5hA2 LEU 13 HG 0.10 0.01 0.12 -0.04 1.64 1.83 2j5hA2 LEU 13 HD13 0.34 -0.03 0.04 -0.04 0.93 1.24 2j5hA2 LEU 13 HD23 0.11 -0.00 0.03 -0.04 0.89 0.99 2j5hA2 PRO 14 HA -0.05 0.08 0.57 -0.51 4.44 4.53 2j5hA2 PRO 14 HB2 -0.02 0.02 0.16 -0.04 2.28 2.39 2j5hA2 PRO 14 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.04 2j5hA2 PRO 14 HG2 -0.01 0.06 0.14 -0.04 2.03 2.18 2j5hA2 PRO 14 HG3 0.00 -0.01 0.10 -0.04 2.03 2.08 2j5hA2 PRO 14 HD2 0.02 0.13 0.17 -0.04 3.68 3.95 2j5hA2 PRO 14 HD3 0.03 0.03 0.15 -0.04 3.65 3.82 2j5hA2 LYS 15 H -0.04 0.60 -0.06 -0.55 8.42 8.37 2j5hA2 LYS 15 HA -0.01 -0.04 0.28 -0.75 4.32 3.78 2j5hA2 LYS 15 HB2 -0.02 0.13 0.21 -0.04 1.87 2.16 2j5hA2 LYS 15 HB3 -0.00 -0.09 0.15 -0.04 1.79 1.80 2j5hA2 LYS 15 HG2 0.09 0.13 0.13 -0.04 1.46 1.77 2j5hA2 LYS 15 HG3 0.06 -0.09 -0.18 -0.04 1.46 1.21 2j5hA2 LYS 15 HD2 0.05 -0.06 -0.03 -0.04 1.69 1.61 2j5hA2 LYS 15 HD3 0.01 0.12 -0.13 -0.04 1.68 1.64 2j5hA2 LYS 15 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 2j5hA2 LYS 15 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 2j5hA2 LYS 16 H -0.08 0.09 -0.03 -0.55 8.42 7.85 2j5hA2 LYS 16 HA -0.12 0.05 0.29 -0.75 4.32 3.79 2j5hA2 LYS 16 HB2 -0.42 0.08 -0.28 -0.04 1.87 1.21 2j5hA2 LYS 16 HB3 -0.32 -0.06 -0.09 -0.04 1.79 1.29 2j5hA2 LYS 16 HG2 -0.21 -0.07 0.06 -0.04 1.46 1.19 2j5hA2 LYS 16 HG3 -0.23 0.18 0.19 -0.04 1.46 1.57 2j5hA2 LYS 16 HD2 -1.04 0.20 -0.03 -0.04 1.69 0.78 2j5hA2 LYS 16 HD3 -0.72 -0.09 -0.03 -0.04 1.68 0.79 2j5hA2 LYS 16 HE2 -0.15 0.03 0.02 -0.04 2.99 2.84 2j5hA2 LYS 16 HE3 -0.31 -0.06 -0.03 -0.04 2.99 2.54 2j5hA2 CYS 17 H -0.12 0.17 0.01 -0.55 8.50 8.01 2j5hA2 CYS 17 HA -0.05 0.25 0.77 -0.75 4.58 4.80 2j5hA2 CYS 17 HB2 -0.11 -0.03 0.07 -0.04 2.97 2.86 2j5hA2 CYS 17 HB3 -0.05 0.08 0.05 -0.04 2.97 3.02 2j5hA2 SER 18 H -0.02 0.72 0.29 -0.55 8.46 8.91 2j5hA2 SER 18 HA -0.02 -0.02 0.43 -0.75 4.49 4.13 2j5hA2 SER 18 HB2 -0.02 -0.03 0.24 -0.04 3.95 4.10 2j5hA2 SER 18 HB3 -0.04 -0.06 0.10 -0.04 3.93 3.88 2j5hA2 LEU 19 H -0.02 0.31 0.09 -0.55 8.37 8.20 2j5hA2 LEU 19 HA -0.03 0.03 0.25 -0.75 4.35 3.84 2j5hA2 LEU 19 HB2 -0.01 0.03 -0.18 -0.04 1.64 1.44 2j5hA2 LEU 19 HB3 -0.01 0.07 0.06 -0.04 1.64 1.71 2j5hA2 LEU 19 HG 0.00 0.01 0.05 -0.04 1.64 1.66 2j5hA2 LEU 19 HD13 0.00 -0.03 0.19 -0.04 0.93 1.05 2j5hA2 LEU 19 HD23 0.02 0.03 0.14 -0.04 0.89 1.04 2j5hA2 CYS 20 H -0.01 0.37 0.26 -0.55 8.50 8.56 2j5hA2 CYS 20 HA -0.02 0.04 0.48 -0.75 4.58 4.33 2j5hA2 CYS 20 HB2 -0.03 0.12 -0.30 -0.04 2.97 2.72 2j5hA2 CYS 20 HB3 -0.02 -0.07 -0.55 -0.04 2.97 2.29 2j5hA2 ARG 21 H 0.01 0.18 0.10 -0.55 8.46 8.20 2j5hA2 ARG 21 HA 0.03 0.24 0.76 -0.75 4.34 4.62 2j5hA2 ARG 21 HB2 0.03 0.03 -0.07 -0.04 1.90 1.85 2j5hA2 ARG 21 HB3 0.06 -0.05 0.02 -0.04 1.80 1.79 2j5hA2 ARG 21 HG2 0.01 0.07 0.01 -0.04 1.67 1.72 2j5hA2 ARG 21 HG3 -0.01 -0.00 -0.38 -0.04 1.67 1.25 2j5hA2 ARG 21 HD2 -0.05 0.02 -0.08 -0.04 3.22 3.07 2j5hA2 ARG 21 HD3 -0.04 -0.01 -0.04 -0.04 3.22 3.09 2j5hA2 CYS 22 H 0.12 0.33 0.03 -0.55 8.50 8.44 2j5hA2 CYS 22 HA 0.09 -0.13 0.78 -0.75 4.58 4.56 2j5hA2 CYS 22 HB2 0.06 -0.01 -0.12 -0.04 2.97 2.85 2j5hA2 CYS 22 HB3 0.11 0.06 0.16 -0.04 2.97 3.26 2j5hA2 TRP 23 H 0.19 0.27 0.14 -0.55 7.97 8.02 2j5hA2 TRP 23 HA 0.04 0.21 0.35 -0.75 4.62 4.46 2j5hA2 TRP 23 HB2 0.01 0.07 -0.08 -0.04 3.23 3.19 2j5hA2 TRP 23 HB3 0.01 -0.13 -0.07 -0.04 3.23 3.00 2j5hA2 TRP 23 HD1 0.02 -0.01 -0.16 -0.04 7.22 7.02 2j5hA2 TRP 23 HE1 0.00 0.05 0.00 -0.04 10.20 10.22 2j5hA2 TRP 23 HE3 0.01 0.18 0.21 -0.04 7.59 7.95 2j5hA2 TRP 23 HZ2 -0.01 0.02 0.03 -0.04 7.44 7.43 2j5hA2 TRP 23 HZ3 0.01 0.01 0.05 -0.04 7.13 7.16 2j5hA2 TRP 23 HH2 -0.00 0.01 0.03 -0.04 7.19 7.19 2j5hA2 HIS 24 H -0.86 0.18 0.12 -0.55 8.41 7.30 2j5hA2 HIS 24 HA -0.07 0.33 0.56 -0.75 4.63 4.70 2j5hA2 HIS 24 HB2 -0.38 0.06 0.17 -0.04 3.26 3.07 2j5hA2 HIS 24 HB3 -0.42 -0.04 0.25 -0.04 3.20 2.96 2j5hA2 HIS 24 HD2 -0.14 0.05 0.04 -0.04 6.97 6.88 2j5hA2 HIS 24 HE1 -0.21 -0.01 -0.00 -0.04 7.75 7.48 2j5hA2 GLY 25 H 0.04 0.33 0.23 -0.55 8.43 8.49 2j5hA2 GLY 25 HA2 0.08 0.20 0.72 -0.51 4.01 4.50 2j5hA2 GLY 25 HA3 0.00 0.04 0.26 -0.51 4.01 3.80 2j5hA2 GLN 26 H 0.15 0.11 -0.17 -0.55 8.47 8.01 2j5hA2 GLN 26 HA 0.10 -0.05 0.16 -0.75 4.36 3.81 2j5hA2 GLN 26 HB2 0.00 0.10 -0.19 -0.04 2.15 2.02 2j5hA2 GLN 26 HB3 0.01 -0.01 -0.11 -0.04 2.02 1.88 2j5hA2 GLN 26 HG2 0.05 -0.00 -0.11 -0.04 2.40 2.30 2j5hA2 GLN 26 HG3 0.12 -0.03 0.03 -0.04 2.39 2.47 2j5hA2 GLN 26 HE21 -0.02 0.01 -0.11 -0.04 6.97 6.82 2j5hA2 GLN 26 HE22 0.00 0.02 -0.17 -0.04 7.69 7.50 2j5hA2 LEU 27 H 0.04 -0.01 -0.18 -0.55 8.37 7.67 2j5hA2 LEU 27 HA -0.09 0.04 0.34 -0.75 4.35 3.89 2j5hA2 LEU 27 HB2 -0.05 0.09 0.02 -0.04 1.64 1.66 2j5hA2 LEU 27 HB3 -0.05 -0.01 0.04 -0.04 1.64 1.59 2j5hA2 LEU 27 HG -0.02 0.02 -0.21 -0.04 1.64 1.38 2j5hA2 LEU 27 HD13 -0.05 0.02 -0.04 -0.04 0.93 0.82 2j5hA2 LEU 27 HD23 -0.04 -0.04 -0.07 -0.04 0.89 0.70 2j5hA2 HIS 28 H -0.04 0.28 0.03 -0.55 8.41 8.13 2j5hA2 HIS 28 HA -0.07 0.19 0.08 -0.75 4.63 4.08 2j5hA2 HIS 28 HB2 -0.22 -0.05 0.08 -0.04 3.26 3.03 2j5hA2 HIS 28 HB3 -0.26 0.05 0.18 -0.04 3.20 3.13 2j5hA2 HIS 28 HD2 -0.09 -0.09 -0.04 -0.04 6.97 6.69 2j5hA2 HIS 28 HE1 -0.04 -0.06 0.06 -0.04 7.75 7.67 2j5hA2 CYS 29 H 0.02 0.13 0.12 -0.55 8.50 8.23 2j5hA2 CYS 29 HA -0.02 -0.03 0.76 -0.75 4.58 4.53 2j5hA2 CYS 29 HB2 -0.04 -0.01 0.08 -0.04 2.97 2.96 2j5hA2 CYS 29 HB3 -0.03 0.25 0.22 -0.04 2.97 3.37 2j5hA2 LEU 30 H -0.03 0.48 0.02 -0.55 8.37 8.29 2j5hA2 LEU 30 HA -0.06 0.17 0.65 -0.75 4.35 4.36 2j5hA2 LEU 30 HB2 -0.01 -0.05 -0.10 -0.04 1.64 1.44 2j5hA2 LEU 30 HB3 0.02 0.06 -0.27 -0.04 1.64 1.41 2j5hA2 LEU 30 HG -0.04 0.03 -0.48 -0.04 1.64 1.10 2j5hA2 LEU 30 HD13 0.00 0.02 -0.11 -0.04 0.93 0.80 2j5hA2 LEU 30 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.70 2j5hA2 PRO 31 HA -0.00 -0.17 0.64 -0.51 4.44 4.40 2j5hA2 PRO 31 HB2 0.02 0.21 0.10 -0.04 2.28 2.57 2j5hA2 PRO 31 HB3 0.02 0.02 0.11 -0.04 2.02 2.14 2j5hA2 PRO 31 HG2 0.10 -0.05 0.16 -0.04 2.03 2.20 2j5hA2 PRO 31 HG3 0.14 0.08 0.12 -0.04 2.03 2.33 2j5hA2 PRO 31 HD2 0.15 0.09 0.14 -0.04 3.68 4.01 2j5hA2 PRO 31 HD3 0.05 0.21 0.09 -0.04 3.65 3.96 2j5hA2 GLN 32 H 0.05 0.04 -0.29 -0.55 8.47 7.73 2j5hA2 GLN 32 HA 0.01 0.15 0.00 -0.75 4.36 3.76 2j5hA2 GLN 32 HB2 0.00 0.01 0.07 -0.04 2.15 2.19 2j5hA2 GLN 32 HB3 -0.01 0.19 0.26 -0.04 2.02 2.42 2j5hA2 GLN 32 HG2 -0.02 0.14 0.04 -0.04 2.40 2.52 2j5hA2 GLN 32 HG3 -0.01 0.09 -0.27 -0.04 2.39 2.16 2j5hA2 GLN 32 HE21 0.02 0.54 -0.10 -0.04 6.97 7.39 2j5hA2 GLN 32 HE22 0.02 0.30 -0.33 -0.04 7.69 7.64 2j5hA2 THR 33 H 0.03 0.14 0.12 -0.55 8.28 8.02 2j5hA2 THR 33 HA 0.04 0.23 0.60 -0.75 4.39 4.51 2j5hA2 THR 33 HB 0.01 -0.03 -0.01 -0.04 4.32 4.26 2j5hA2 THR 33 HG23 0.01 0.03 0.00 -0.04 1.22 1.22 2j5hA2 PHE 34 H 0.12 -0.07 0.06 -0.55 8.34 7.90 2j5hA2 PHE 34 HA -0.02 0.02 0.24 -0.75 4.62 4.11 2j5hA2 PHE 34 HB2 -0.02 -0.09 0.02 -0.04 3.15 3.01 2j5hA2 PHE 34 HB3 -0.02 0.16 0.05 -0.04 3.06 3.20 2j5hA2 PHE 34 HZ -0.12 -0.01 0.01 -0.04 7.32 7.15 2j5hA2 PHE 34 HD2 -0.04 -0.02 0.06 -0.04 7.28 7.25 2j5hA2 PHE 34 HE2 -0.08 -0.01 0.01 -0.04 7.38 7.26 2j5hA2 LEU 35 H -0.06 0.28 -0.23 -0.55 8.37 7.81 2j5hA2 LEU 35 HA -0.25 0.12 0.28 -0.75 4.35 3.75 2j5hA2 LEU 35 HB2 -0.05 0.00 -0.11 -0.04 1.64 1.45 2j5hA2 LEU 35 HB3 -0.06 -0.03 0.04 -0.04 1.64 1.54 2j5hA2 LEU 35 HG -0.11 0.20 0.17 -0.04 1.64 1.85 2j5hA2 LEU 35 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 2j5hA2 LEU 35 HD23 -0.10 -0.02 0.03 -0.04 0.89 0.75 2j5hA2 PRO 36 HA -0.05 0.17 0.70 -0.51 4.44 4.75 2j5hA2 PRO 36 HB2 -0.02 -0.10 -0.20 -0.04 2.28 1.92 2j5hA2 PRO 36 HB3 -0.03 0.13 0.06 -0.04 2.02 2.15 2j5hA2 PRO 36 HG2 -0.01 -0.11 0.03 -0.04 2.03 1.90 2j5hA2 PRO 36 HG3 -0.02 0.13 0.04 -0.04 2.03 2.14 2j5hA2 PRO 36 HD2 -0.03 0.06 0.13 -0.04 3.68 3.81 2j5hA2 PRO 36 HD3 -0.04 0.21 0.08 -0.04 3.65 3.86 2j5hA2 GLY 37 H -0.04 0.23 0.03 -0.55 8.43 8.11 2j5hA2 GLY 37 HA2 -0.00 0.10 0.27 -0.51 4.01 3.87 2j5hA2 GLY 37 HA3 0.02 0.07 0.52 -0.51 4.01 4.11 2j5hA2 CYS 38 H -0.01 0.05 -0.36 -0.55 8.50 7.63 2j5hA2 CYS 38 HA -0.02 0.17 0.63 -0.75 4.58 4.61 2j5hA2 CYS 38 HB2 -0.02 0.07 -0.39 -0.04 2.97 2.60 2j5hA2 CYS 38 HB3 -0.01 -0.02 0.02 -0.04 2.97 2.91 2j5hA2 ASP 39 H -0.02 0.13 -0.15 -0.55 8.40 7.82 2j5hA2 ASP 39 HA -0.01 0.10 0.35 -0.75 4.63 4.32 2j5hA2 ASP 39 HB2 -0.01 -0.04 0.05 -0.04 2.71 2.66 2j5hA2 ASP 39 HB3 -0.01 0.04 0.05 -0.04 2.70 2.74