============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 6 1.000 -6.062 10.035 -3.244 -99.200 -91.000 PHE 14 1.000 -4.072 -1.324 2.830 -99.200 -91.000 TYR 15 0.840 -13.663 -6.846 2.539 -99.200 -91.000 HIS 19 0.900 -12.242 -9.745 4.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zdaA16 ALA 1 HA 0.02 -0.04 0.18 -0.75 4.34 3.74 1zdaA16 ALA 1 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.35 1zdaA16 VAL 2 H 0.01 0.13 0.01 -0.55 8.24 7.85 1zdaA16 VAL 2 HA 0.07 0.14 0.53 -0.75 4.13 4.12 1zdaA16 VAL 2 HB 0.01 -0.01 0.20 -0.04 2.12 2.29 1zdaA16 VAL 2 HG13 0.04 0.00 0.04 -0.04 0.97 1.01 1zdaA16 VAL 2 HG23 0.03 0.01 0.02 -0.04 0.95 0.96 1zdaA16 ALA 3 H 0.02 0.60 -0.14 -0.55 8.40 8.33 1zdaA16 ALA 3 HA -0.11 0.08 0.42 -0.75 4.34 3.98 1zdaA16 ALA 3 HB3 -0.08 0.01 0.04 -0.04 1.41 1.34 1zdaA16 GLN 4 H -0.16 0.37 0.13 -0.55 8.47 8.26 1zdaA16 GLN 4 HA -0.62 0.04 0.49 -0.75 4.36 3.51 1zdaA16 GLN 4 HB2 -0.09 0.01 0.24 -0.04 2.15 2.27 1zdaA16 GLN 4 HB3 -0.06 0.08 0.15 -0.04 2.02 2.15 1zdaA16 GLN 4 HG2 -0.03 0.15 0.03 -0.04 2.40 2.50 1zdaA16 GLN 4 HG3 0.00 0.02 0.06 -0.04 2.39 2.43 1zdaA16 GLN 4 HE21 0.03 -0.12 -0.67 -0.04 6.97 6.17 1zdaA16 GLN 4 HE22 0.35 0.01 -0.17 -0.04 7.69 7.84 1zdaA16 SER 5 H -1.00 0.52 0.03 -0.55 8.46 7.46 1zdaA16 SER 5 HA -0.15 0.16 0.48 -0.75 4.49 4.22 1zdaA16 SER 5 HB2 -0.09 -0.04 0.13 -0.04 3.95 3.91 1zdaA16 SER 5 HB3 -0.13 0.14 -0.15 -0.04 3.93 3.75 1zdaA16 PHE 6 H -0.25 0.26 0.03 -0.55 8.34 7.83 1zdaA16 PHE 6 HA 0.00 0.12 0.52 -0.75 4.62 4.51 1zdaA16 PHE 6 HB2 -0.02 0.06 0.24 -0.04 3.15 3.39 1zdaA16 PHE 6 HB3 -0.01 -0.07 0.17 -0.04 3.06 3.10 1zdaA16 PHE 6 HD2 -0.01 0.02 0.05 -0.04 7.28 7.31 1zdaA16 PHE 6 HE2 -0.00 0.02 0.01 -0.04 7.38 7.37 1zdaA16 PHE 6 HZ -0.00 -0.02 -0.08 -0.04 7.32 7.17 1zdaA16 ASN 7 H 0.06 0.60 0.29 -0.55 8.53 8.94 1zdaA16 ASN 7 HA 0.08 0.07 0.27 -0.75 4.76 4.42 1zdaA16 ASN 7 HB2 0.04 0.12 0.14 -0.04 2.88 3.14 1zdaA16 ASN 7 HB3 0.05 -0.06 0.17 -0.04 2.79 2.91 1zdaA16 ASN 7 HD21 0.07 0.02 0.02 -0.04 7.03 7.10 1zdaA16 ASN 7 HD22 0.07 0.02 -0.02 -0.04 7.74 7.75 1zdaA16 MET 8 H 0.08 0.12 -0.13 -0.55 8.47 7.99 1zdaA16 MET 8 HA 0.04 0.08 0.36 -0.75 4.52 4.24 1zdaA16 MET 8 HB2 0.04 -0.03 0.08 -0.04 2.15 2.20 1zdaA16 MET 8 HB3 0.01 0.06 0.01 -0.04 2.03 2.06 1zdaA16 MET 8 HG2 0.02 0.04 0.03 -0.04 2.63 2.67 1zdaA16 MET 8 HG3 0.04 -0.05 0.06 -0.04 2.56 2.57 1zdaA16 MET 8 HE3 -0.00 0.01 -0.00 -0.04 2.10 2.06 1zdaA16 GLN 9 H 0.07 0.09 -0.17 -0.55 8.47 7.91 1zdaA16 GLN 9 HA -0.02 0.04 0.45 -0.75 4.36 4.08 1zdaA16 GLN 9 HB2 -0.03 -0.03 0.13 -0.04 2.15 2.18 1zdaA16 GLN 9 HB3 0.09 0.11 0.22 -0.04 2.02 2.40 1zdaA16 GLN 9 HG2 -0.03 0.05 -0.22 -0.04 2.40 2.16 1zdaA16 GLN 9 HG3 -0.05 -0.04 0.02 -0.04 2.39 2.28 1zdaA16 GLN 9 HE21 0.14 -0.03 0.03 -0.04 6.97 7.07 1zdaA16 GLN 9 HE22 0.13 0.03 0.03 -0.04 7.69 7.83 1zdaA16 GLN 10 H 0.02 0.57 -0.00 -0.55 8.47 8.51 1zdaA16 GLN 10 HA -0.33 0.04 0.33 -0.75 4.36 3.65 1zdaA16 GLN 10 HB2 0.04 0.05 -0.04 -0.04 2.15 2.16 1zdaA16 GLN 10 HB3 -0.01 -0.01 -0.10 -0.04 2.02 1.86 1zdaA16 GLN 10 HG2 0.03 -0.02 -0.11 -0.04 2.40 2.26 1zdaA16 GLN 10 HG3 -0.21 0.06 -0.10 -0.04 2.39 2.09 1zdaA16 GLN 10 HE21 -0.09 0.37 0.06 -0.04 6.97 7.27 1zdaA16 GLN 10 HE22 0.01 0.34 -0.01 -0.04 7.69 7.99 1zdaA16 GLN 11 H 0.06 0.64 -0.16 -0.55 8.47 8.46 1zdaA16 GLN 11 HA 0.34 -0.03 0.39 -0.75 4.36 4.30 1zdaA16 GLN 11 HB2 0.13 0.01 0.10 -0.04 2.15 2.36 1zdaA16 GLN 11 HB3 0.07 0.10 0.15 -0.04 2.02 2.30 1zdaA16 GLN 11 HG2 0.08 0.00 -0.17 -0.04 2.40 2.27 1zdaA16 GLN 11 HG3 0.15 -0.05 0.03 -0.04 2.39 2.48 1zdaA16 GLN 11 HE21 0.02 0.05 -0.02 -0.04 6.97 6.99 1zdaA16 GLN 11 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.60 1zdaA16 ARG 12 H 0.01 0.52 -0.21 -0.55 8.46 8.23 1zdaA16 ARG 12 HA 0.04 -0.02 0.46 -0.75 4.34 4.07 1zdaA16 ARG 12 HB2 -0.01 0.11 0.22 -0.04 1.90 2.19 1zdaA16 ARG 12 HB3 -0.02 0.13 0.26 -0.04 1.80 2.13 1zdaA16 ARG 12 HG2 -0.02 -0.04 0.06 -0.04 1.67 1.63 1zdaA16 ARG 12 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.61 1zdaA16 ARG 12 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.12 1zdaA16 ARG 12 HD3 0.01 0.04 -0.24 -0.04 3.22 2.99 1zdaA16 ARG 13 H -0.07 0.54 0.01 -0.55 8.46 8.39 1zdaA16 ARG 13 HA 0.01 0.00 0.37 -0.75 4.34 3.97 1zdaA16 ARG 13 HB2 -0.27 0.10 0.09 -0.04 1.90 1.78 1zdaA16 ARG 13 HB3 -0.09 -0.04 0.02 -0.04 1.80 1.64 1zdaA16 ARG 13 HG2 -0.08 -0.01 -0.00 -0.04 1.67 1.54 1zdaA16 ARG 13 HG3 -0.04 -0.04 0.01 -0.04 1.67 1.57 1zdaA16 ARG 13 HD2 -0.06 -0.01 0.03 -0.04 3.22 3.14 1zdaA16 ARG 13 HD3 -0.14 0.07 -0.13 -0.04 3.22 2.98 1zdaA16 PHE 14 H -0.08 0.64 -0.16 -0.55 8.34 8.18 1zdaA16 PHE 14 HA 0.05 -0.02 0.45 -0.75 4.62 4.35 1zdaA16 PHE 14 HB2 0.08 0.10 0.12 -0.04 3.15 3.41 1zdaA16 PHE 14 HB3 0.06 -0.07 0.00 -0.04 3.06 3.01 1zdaA16 PHE 14 HD2 0.04 -0.05 -0.13 -0.04 7.28 7.09 1zdaA16 PHE 14 HE2 0.03 0.01 -0.07 -0.04 7.38 7.30 1zdaA16 PHE 14 HZ 0.02 0.02 -0.13 -0.04 7.32 7.19 1zdaA16 TYR 15 H 0.31 0.65 -0.10 -0.55 8.29 8.60 1zdaA16 TYR 15 HA 0.22 -0.04 0.49 -0.75 4.56 4.47 1zdaA16 TYR 15 HB2 0.04 -0.00 0.14 -0.04 3.06 3.20 1zdaA16 TYR 15 HB3 0.02 0.15 0.21 -0.04 2.98 3.32 1zdaA16 TYR 15 HD2 -0.10 0.02 -0.10 -0.04 7.15 6.93 1zdaA16 TYR 15 HE2 -0.37 -0.01 -0.02 -0.04 6.85 6.41 1zdaA16 GLU 16 H 0.20 0.56 -0.11 -0.55 8.60 8.71 1zdaA16 GLU 16 HA 0.09 0.05 0.35 -0.75 4.29 4.03 1zdaA16 GLU 16 HB2 0.11 -0.01 0.08 -0.04 2.09 2.23 1zdaA16 GLU 16 HB3 0.07 0.09 0.13 -0.04 1.99 2.24 1zdaA16 GLU 16 HG2 0.04 -0.06 -0.03 -0.04 2.34 2.25 1zdaA16 GLU 16 HG3 0.04 0.00 -0.20 -0.04 2.34 2.15 1zdaA16 ALA 17 H 0.10 0.55 -0.24 -0.55 8.40 8.26 1zdaA16 ALA 17 HA 0.04 -0.02 0.29 -0.75 4.34 3.89 1zdaA16 ALA 17 HB3 0.10 -0.01 0.07 -0.04 1.41 1.54 1zdaA16 LEU 18 H 0.06 0.62 -0.04 -0.55 8.37 8.47 1zdaA16 LEU 18 HA -0.06 -0.07 0.42 -0.75 4.35 3.89 1zdaA16 LEU 18 HB2 0.04 0.09 0.19 -0.04 1.64 1.93 1zdaA16 LEU 18 HB3 -0.21 -0.06 0.02 -0.04 1.64 1.34 1zdaA16 LEU 18 HG 0.05 0.05 0.08 -0.04 1.64 1.78 1zdaA16 LEU 18 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 1zdaA16 LEU 18 HD23 -0.05 -0.03 0.01 -0.04 0.89 0.78 1zdaA16 HIS 19 H -0.04 0.62 -0.10 -0.55 8.41 8.35 1zdaA16 HIS 19 HA -0.15 0.02 0.51 -0.75 4.63 4.25 1zdaA16 HIS 19 HB2 -0.66 0.12 0.17 -0.04 3.26 2.86 1zdaA16 HIS 19 HB3 -0.27 -0.08 0.11 -0.04 3.20 2.92 1zdaA16 HIS 19 HD2 -0.60 0.11 0.15 -0.04 6.97 6.59 1zdaA16 HIS 19 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.68 1zdaA16 ASP 20 H -0.06 0.52 -0.10 -0.55 8.40 8.21 1zdaA16 ASP 20 HA 0.00 0.13 0.79 -0.75 4.63 4.80 1zdaA16 ASP 20 HB2 0.00 0.31 -0.11 -0.04 2.71 2.87 1zdaA16 ASP 20 HB3 -0.01 -0.01 -0.03 -0.04 2.70 2.61 1zdaA16 PRO 21 HA -0.01 0.12 0.51 -0.51 4.44 4.56 1zdaA16 PRO 21 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 1zdaA16 PRO 21 HB3 0.00 0.04 0.08 -0.04 2.02 2.11 1zdaA16 PRO 21 HG2 0.00 -0.03 0.12 -0.04 2.03 2.08 1zdaA16 PRO 21 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 1zdaA16 PRO 21 HD2 0.01 0.12 0.23 -0.04 3.68 3.99 1zdaA16 PRO 21 HD3 0.01 0.20 0.15 -0.04 3.65 3.97 1zdaA16 ASN 22 H -0.00 0.16 -0.07 -0.55 8.53 8.07 1zdaA16 ASN 22 HA -0.00 0.11 0.43 -0.75 4.76 4.55 1zdaA16 ASN 22 HB2 0.00 0.01 0.17 -0.04 2.88 3.01 1zdaA16 ASN 22 HB3 0.00 -0.00 0.09 -0.04 2.79 2.84 1zdaA16 ASN 22 HD21 0.00 0.03 -0.02 -0.04 7.03 7.01 1zdaA16 ASN 22 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 1zdaA16 LEU 23 H -0.01 0.52 0.22 -0.55 8.37 8.55 1zdaA16 LEU 23 HA -0.01 -0.03 0.67 -0.75 4.35 4.23 1zdaA16 LEU 23 HB2 -0.02 0.06 0.12 -0.04 1.64 1.76 1zdaA16 LEU 23 HB3 -0.02 -0.15 0.05 -0.04 1.64 1.47 1zdaA16 LEU 23 HG -0.02 0.17 -0.15 -0.04 1.64 1.60 1zdaA16 LEU 23 HD13 -0.04 -0.00 0.08 -0.04 0.93 0.92 1zdaA16 LEU 23 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.67 1zdaA16 ASN 24 H -0.01 -0.06 0.24 -0.55 8.53 8.15 1zdaA16 ASN 24 HA -0.01 0.20 0.40 -0.75 4.76 4.60 1zdaA16 ASN 24 HB2 -0.00 0.03 0.22 -0.04 2.88 3.09 1zdaA16 ASN 24 HB3 -0.00 0.20 -0.01 -0.04 2.79 2.93 1zdaA16 ASN 24 HD21 -0.00 0.09 -0.00 -0.04 7.03 7.07 1zdaA16 ASN 24 HD22 0.00 0.01 -0.04 -0.04 7.74 7.67 1zdaA16 GLU 25 H -0.01 0.09 0.18 -0.55 8.60 8.32 1zdaA16 GLU 25 HA -0.01 0.08 0.45 -0.75 4.29 4.05 1zdaA16 GLU 25 HB2 -0.01 0.05 0.00 -0.04 2.09 2.09 1zdaA16 GLU 25 HB3 -0.01 0.19 0.25 -0.04 1.99 2.39 1zdaA16 GLU 25 HG2 -0.01 0.06 0.01 -0.04 2.34 2.37 1zdaA16 GLU 25 HG3 -0.00 -0.02 -0.12 -0.04 2.34 2.15 1zdaA16 GLU 26 H -0.00 0.70 -0.32 -0.55 8.60 8.43 1zdaA16 GLU 26 HA 0.00 0.07 0.39 -0.75 4.29 4.00 1zdaA16 GLU 26 HB2 0.00 0.08 0.13 -0.04 2.09 2.26 1zdaA16 GLU 26 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 1zdaA16 GLU 26 HG2 0.00 -0.02 0.01 -0.04 2.34 2.30 1zdaA16 GLU 26 HG3 0.00 0.04 -0.01 -0.04 2.34 2.34 1zdaA16 GLN 27 H 0.00 0.02 -0.32 -0.55 8.47 7.63 1zdaA16 GLN 27 HA 0.01 0.10 0.37 -0.75 4.36 4.09 1zdaA16 GLN 27 HB2 0.00 -0.07 0.08 -0.04 2.15 2.12 1zdaA16 GLN 27 HB3 0.01 0.10 -0.01 -0.04 2.02 2.08 1zdaA16 GLN 27 HG2 0.00 -0.10 -0.02 -0.04 2.40 2.24 1zdaA16 GLN 27 HG3 0.00 0.15 0.00 -0.04 2.39 2.50 1zdaA16 GLN 27 HE21 0.00 -0.07 -0.11 -0.04 6.97 6.76 1zdaA16 GLN 27 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 1zdaA16 ARG 28 H 0.00 -0.05 -0.30 -0.55 8.46 7.57 1zdaA16 ARG 28 HA 0.02 0.12 0.42 -0.75 4.34 4.15 1zdaA16 ARG 28 HB2 0.00 0.05 0.19 -0.04 1.90 2.09 1zdaA16 ARG 28 HB3 0.01 0.04 0.01 -0.04 1.80 1.81 1zdaA16 ARG 28 HG2 -0.01 -0.30 0.13 -0.04 1.67 1.46 1zdaA16 ARG 28 HG3 -0.02 0.06 0.08 -0.04 1.67 1.75 1zdaA16 ARG 28 HD2 -0.02 0.20 0.05 -0.04 3.22 3.40 1zdaA16 ARG 28 HD3 0.01 0.03 -0.06 -0.04 3.22 3.16 1zdaA16 ASN 29 H 0.01 0.62 0.03 -0.55 8.53 8.64 1zdaA16 ASN 29 HA 0.02 -0.00 0.31 -0.75 4.76 4.34 1zdaA16 ASN 29 HB2 0.00 0.02 0.08 -0.04 2.88 2.94 1zdaA16 ASN 29 HB3 0.01 0.07 0.12 -0.04 2.79 2.95 1zdaA16 ASN 29 HD21 0.00 -0.01 0.03 -0.04 7.03 7.01 1zdaA16 ASN 29 HD22 0.01 0.01 -0.00 -0.04 7.74 7.71 1zdaA16 ALA 30 H 0.02 0.52 -0.21 -0.55 8.40 8.19 1zdaA16 ALA 30 HA 0.02 -0.01 0.42 -0.75 4.34 4.02 1zdaA16 ALA 30 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1zdaA16 LYS 31 H 0.03 0.48 -0.18 -0.55 8.42 8.20 1zdaA16 LYS 31 HA 0.03 -0.01 0.49 -0.75 4.32 4.07 1zdaA16 LYS 31 HB2 0.05 0.14 0.22 -0.04 1.87 2.24 1zdaA16 LYS 31 HB3 0.05 -0.06 0.02 -0.04 1.79 1.75 1zdaA16 LYS 31 HG2 0.02 -0.07 0.02 -0.04 1.46 1.39 1zdaA16 LYS 31 HG3 0.02 0.04 0.08 -0.04 1.46 1.56 1zdaA16 LYS 31 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.57 1zdaA16 LYS 31 HD3 0.02 0.03 -0.11 -0.04 1.68 1.59 1zdaA16 LYS 31 HE2 0.02 0.04 -0.08 -0.04 2.99 2.94 1zdaA16 LYS 31 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1zdaA16 ILE 32 H 0.07 0.64 -0.03 -0.55 8.25 8.38 1zdaA16 ILE 32 HA 0.29 0.01 0.30 -0.75 4.18 4.02 1zdaA16 ILE 32 HB 0.07 0.06 0.11 -0.04 1.89 2.09 1zdaA16 ILE 32 HG12 0.05 0.08 -0.29 -0.04 1.49 1.29 1zdaA16 ILE 32 HG13 0.02 -0.04 -0.06 -0.04 1.21 1.09 1zdaA16 ILE 32 HG23 0.07 -0.01 -0.09 -0.04 0.93 0.86 1zdaA16 ILE 32 HD13 0.14 -0.02 -0.05 -0.04 0.88 0.92 1zdaA16 LYS 33 H 0.06 0.46 -0.10 -0.55 8.42 8.29 1zdaA16 LYS 33 HA 0.07 0.02 0.37 -0.75 4.32 4.02 1zdaA16 LYS 33 HB2 0.03 -0.02 0.05 -0.04 1.87 1.89 1zdaA16 LYS 33 HB3 0.04 -0.00 0.10 -0.04 1.79 1.88 1zdaA16 LYS 33 HG2 0.03 0.20 0.15 -0.04 1.46 1.80 1zdaA16 LYS 33 HG3 0.03 0.01 -0.01 -0.04 1.46 1.45 1zdaA16 LYS 33 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1zdaA16 LYS 33 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1zdaA16 LYS 33 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1zdaA16 LYS 33 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 1zdaA16 SER 34 H 0.04 0.37 -0.26 -0.55 8.46 8.07 1zdaA16 SER 34 HA 0.02 0.00 0.44 -0.75 4.49 4.20 1zdaA16 SER 34 HB2 0.02 0.14 0.17 -0.04 3.95 4.23 1zdaA16 SER 34 HB3 0.01 -0.07 0.05 -0.04 3.93 3.88 1zdaA16 ILE 35 H 0.04 0.64 -0.11 -0.55 8.25 8.27 1zdaA16 ILE 35 HA -0.09 -0.06 0.40 -0.75 4.18 3.68 1zdaA16 ILE 35 HB -0.02 0.14 0.12 -0.04 1.89 2.09 1zdaA16 ILE 35 HG12 -0.15 -0.08 -0.02 -0.04 1.49 1.20 1zdaA16 ILE 35 HG13 -0.03 0.08 0.03 -0.04 1.21 1.25 1zdaA16 ILE 35 HG23 -0.92 -0.02 -0.08 -0.04 0.93 -0.14 1zdaA16 ILE 35 HD13 -0.00 -0.03 -0.31 -0.04 0.88 0.50 1zdaA16 ARG 36 H 0.12 0.56 -0.12 -0.55 8.46 8.47 1zdaA16 ARG 36 HA 0.15 -0.02 0.41 -0.75 4.34 4.12 1zdaA16 ARG 36 HB2 0.09 0.13 0.14 -0.04 1.90 2.22 1zdaA16 ARG 36 HB3 0.09 -0.05 0.01 -0.04 1.80 1.81 1zdaA16 ARG 36 HG2 0.34 0.11 0.02 -0.04 1.67 2.09 1zdaA16 ARG 36 HG3 0.12 -0.08 -0.07 -0.04 1.67 1.61 1zdaA16 ARG 36 HD2 0.10 -0.02 -0.01 -0.04 3.22 3.25 1zdaA16 ARG 36 HD3 0.29 0.00 -0.01 -0.04 3.22 3.46 1zdaA16 ASP 37 H 0.04 0.39 -0.29 -0.55 8.40 8.00 1zdaA16 ASP 37 HA 0.03 0.01 0.47 -0.75 4.63 4.38 1zdaA16 ASP 37 HB2 0.02 0.08 0.18 -0.04 2.71 2.95 1zdaA16 ASP 37 HB3 0.02 -0.08 0.02 -0.04 2.70 2.62 1zdaA16 ASP 38 H 0.01 0.53 -0.06 -0.55 8.40 8.34 1zdaA16 ASP 38 HA 0.04 0.12 0.53 -0.75 4.63 4.56 1zdaA16 ASP 38 HB2 0.01 0.02 0.00 -0.04 2.71 2.70 1zdaA16 ASP 38 HB3 0.02 -0.05 0.03 -0.04 2.70 2.66