============================================================================= 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 -4.220 8.333 -2.087 -99.200 -91.000 PHE 14 1.000 -5.240 -1.931 2.972 -99.200 -91.000 TYR 15 0.840 -12.856 -3.712 3.532 -99.200 -91.000 HIS 19 0.900 -10.621 -8.301 5.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zdaA12 ALA 1 HA -0.03 -0.04 0.08 -0.75 4.34 3.60 1zdaA12 ALA 1 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 1zdaA12 VAL 2 H -0.03 0.14 -0.02 -0.55 8.24 7.78 1zdaA12 VAL 2 HA -0.07 0.10 0.46 -0.75 4.13 3.86 1zdaA12 VAL 2 HB -0.02 -0.00 0.19 -0.04 2.12 2.25 1zdaA12 VAL 2 HG13 -0.02 0.00 0.02 -0.04 0.97 0.93 1zdaA12 VAL 2 HG23 -0.02 0.01 0.01 -0.04 0.95 0.90 1zdaA12 ALA 3 H -0.15 0.55 -0.13 -0.55 8.40 8.13 1zdaA12 ALA 3 HA -0.08 0.07 0.43 -0.75 4.34 4.00 1zdaA12 ALA 3 HB3 -0.04 0.03 -0.05 -0.04 1.41 1.31 1zdaA12 GLN 4 H -0.17 0.25 0.01 -0.55 8.47 8.01 1zdaA12 GLN 4 HA -0.94 0.04 0.75 -0.75 4.36 3.46 1zdaA12 GLN 4 HB2 -0.11 0.10 0.26 -0.04 2.15 2.36 1zdaA12 GLN 4 HB3 -0.06 -0.04 0.14 -0.04 2.02 2.01 1zdaA12 GLN 4 HG2 -0.07 -0.09 0.11 -0.04 2.40 2.31 1zdaA12 GLN 4 HG3 -0.09 0.11 0.19 -0.04 2.39 2.56 1zdaA12 GLN 4 HE21 -0.03 0.37 -0.06 -0.04 6.97 7.22 1zdaA12 GLN 4 HE22 -0.00 0.45 0.06 -0.04 7.69 8.16 1zdaA12 SER 5 H -0.86 0.44 -0.41 -0.55 8.46 7.09 1zdaA12 SER 5 HA -0.18 0.18 0.65 -0.75 4.49 4.39 1zdaA12 SER 5 HB2 -0.13 0.31 -0.11 -0.04 3.95 3.98 1zdaA12 SER 5 HB3 -0.15 -0.05 0.08 -0.04 3.93 3.76 1zdaA12 PHE 6 H -0.44 0.26 -0.11 -0.55 8.34 7.49 1zdaA12 PHE 6 HA -0.01 0.20 0.59 -0.75 4.62 4.64 1zdaA12 PHE 6 HB2 -0.05 -0.07 0.25 -0.04 3.15 3.23 1zdaA12 PHE 6 HB3 -0.03 0.02 0.18 -0.04 3.06 3.18 1zdaA12 PHE 6 HD2 -0.03 0.01 0.03 -0.04 7.28 7.25 1zdaA12 PHE 6 HE2 -0.01 0.03 0.04 -0.04 7.38 7.40 1zdaA12 PHE 6 HZ -0.01 0.00 -0.01 -0.04 7.32 7.26 1zdaA12 ASN 7 H 0.04 0.65 0.02 -0.55 8.53 8.70 1zdaA12 ASN 7 HA 0.04 -0.02 0.16 -0.75 4.76 4.18 1zdaA12 ASN 7 HB2 0.05 0.02 0.12 -0.04 2.88 3.03 1zdaA12 ASN 7 HB3 0.03 0.06 0.05 -0.04 2.79 2.89 1zdaA12 ASN 7 HD21 0.04 -0.01 0.18 -0.04 7.03 7.20 1zdaA12 ASN 7 HD22 0.04 0.02 0.06 -0.04 7.74 7.81 1zdaA12 MET 8 H 0.02 0.24 0.60 -0.55 8.47 8.78 1zdaA12 MET 8 HA 0.03 0.08 0.44 -0.75 4.52 4.32 1zdaA12 MET 8 HB2 0.04 0.21 0.08 -0.04 2.15 2.44 1zdaA12 MET 8 HB3 0.04 -0.06 -0.12 -0.04 2.03 1.84 1zdaA12 MET 8 HG2 0.03 0.02 -0.02 -0.04 2.63 2.61 1zdaA12 MET 8 HG3 0.02 -0.01 -0.18 -0.04 2.56 2.35 1zdaA12 MET 8 HE3 0.04 0.03 0.07 -0.04 2.10 2.20 1zdaA12 GLN 9 H 0.04 0.38 0.25 -0.55 8.47 8.59 1zdaA12 GLN 9 HA -0.02 0.14 0.68 -0.75 4.36 4.40 1zdaA12 GLN 9 HB2 0.08 0.05 0.25 -0.04 2.15 2.48 1zdaA12 GLN 9 HB3 -0.01 0.04 0.09 -0.04 2.02 2.09 1zdaA12 GLN 9 HG2 -0.07 0.04 0.06 -0.04 2.40 2.39 1zdaA12 GLN 9 HG3 -0.03 0.03 0.05 -0.04 2.39 2.41 1zdaA12 GLN 9 HE21 -0.01 0.04 -0.05 -0.04 6.97 6.91 1zdaA12 GLN 9 HE22 0.01 0.03 -0.06 -0.04 7.69 7.63 1zdaA12 GLN 10 H -0.04 0.53 0.20 -0.55 8.47 8.61 1zdaA12 GLN 10 HA -0.40 0.13 0.39 -0.75 4.36 3.73 1zdaA12 GLN 10 HB2 -0.12 -0.13 -0.10 -0.04 2.15 1.76 1zdaA12 GLN 10 HB3 -0.54 0.11 -0.11 -0.04 2.02 1.44 1zdaA12 GLN 10 HG2 -0.01 -0.04 -0.05 -0.04 2.40 2.25 1zdaA12 GLN 10 HG3 -0.06 -0.05 -0.32 -0.04 2.39 1.92 1zdaA12 GLN 10 HE21 0.03 -0.12 -0.03 -0.04 6.97 6.81 1zdaA12 GLN 10 HE22 -0.03 0.61 -0.03 -0.04 7.69 8.20 1zdaA12 GLN 11 H -0.17 0.01 -0.51 -0.55 8.47 7.27 1zdaA12 GLN 11 HA -0.18 0.05 0.31 -0.75 4.36 3.78 1zdaA12 GLN 11 HB2 -0.05 0.27 0.01 -0.04 2.15 2.34 1zdaA12 GLN 11 HB3 -0.22 0.02 -0.03 -0.04 2.02 1.75 1zdaA12 GLN 11 HG2 0.06 0.02 -0.06 -0.04 2.40 2.38 1zdaA12 GLN 11 HG3 0.01 -0.18 -0.12 -0.04 2.39 2.05 1zdaA12 GLN 11 HE21 0.07 -0.01 -0.15 -0.04 6.97 6.84 1zdaA12 GLN 11 HE22 0.07 0.02 -0.01 -0.04 7.69 7.73 1zdaA12 ARG 12 H -0.16 0.30 -0.36 -0.55 8.46 7.69 1zdaA12 ARG 12 HA 0.11 0.06 0.40 -0.75 4.34 4.15 1zdaA12 ARG 12 HB2 -0.04 0.11 0.15 -0.04 1.90 2.07 1zdaA12 ARG 12 HB3 0.03 -0.00 0.06 -0.04 1.80 1.85 1zdaA12 ARG 12 HG2 0.00 0.11 0.22 -0.04 1.67 1.95 1zdaA12 ARG 12 HG3 0.02 -0.04 0.10 -0.04 1.67 1.71 1zdaA12 ARG 12 HD2 0.10 0.01 0.04 -0.04 3.22 3.33 1zdaA12 ARG 12 HD3 0.23 -0.04 -0.04 -0.04 3.22 3.33 1zdaA12 ARG 13 H -0.24 0.28 -0.17 -0.55 8.46 7.79 1zdaA12 ARG 13 HA -0.05 0.08 0.44 -0.75 4.34 4.06 1zdaA12 ARG 13 HB2 -0.37 0.10 0.14 -0.04 1.90 1.72 1zdaA12 ARG 13 HB3 -0.13 -0.03 -0.02 -0.04 1.80 1.59 1zdaA12 ARG 13 HG2 -0.08 0.02 0.01 -0.04 1.67 1.58 1zdaA12 ARG 13 HG3 -0.05 -0.00 0.01 -0.04 1.67 1.58 1zdaA12 ARG 13 HD2 -0.05 -0.02 -0.03 -0.04 3.22 3.08 1zdaA12 ARG 13 HD3 -0.09 -0.01 -0.01 -0.04 3.22 3.06 1zdaA12 PHE 14 H -0.46 0.53 -0.18 -0.55 8.34 7.68 1zdaA12 PHE 14 HA -0.01 -0.11 0.55 -0.75 4.62 4.29 1zdaA12 PHE 14 HB2 -0.32 0.15 0.12 -0.04 3.15 3.07 1zdaA12 PHE 14 HB3 -0.04 -0.08 0.07 -0.04 3.06 2.98 1zdaA12 PHE 14 HD2 -0.08 -0.06 -0.10 -0.04 7.28 6.99 1zdaA12 PHE 14 HE2 -0.04 0.01 -0.11 -0.04 7.38 7.19 1zdaA12 PHE 14 HZ -0.04 0.06 -0.11 -0.04 7.32 7.19 1zdaA12 TYR 15 H -0.16 0.52 -0.29 -0.55 8.29 7.80 1zdaA12 TYR 15 HA 0.11 -0.00 0.58 -0.75 4.56 4.49 1zdaA12 TYR 15 HB2 0.01 0.11 0.23 -0.04 3.06 3.37 1zdaA12 TYR 15 HB3 -0.04 -0.03 0.17 -0.04 2.98 3.04 1zdaA12 TYR 15 HD2 -0.27 -0.02 -0.06 -0.04 7.15 6.75 1zdaA12 TYR 15 HE2 -0.06 -0.03 -0.08 -0.04 6.85 6.63 1zdaA12 GLU 16 H 0.22 0.26 -0.62 -0.55 8.60 7.91 1zdaA12 GLU 16 HA 0.11 0.06 0.30 -0.75 4.29 4.01 1zdaA12 GLU 16 HB2 0.08 0.18 0.07 -0.04 2.09 2.37 1zdaA12 GLU 16 HB3 0.07 0.11 -0.07 -0.04 1.99 2.06 1zdaA12 GLU 16 HG2 0.04 -0.04 -0.03 -0.04 2.34 2.27 1zdaA12 GLU 16 HG3 0.05 -0.03 -0.25 -0.04 2.34 2.08 1zdaA12 ALA 17 H 0.12 0.64 0.14 -0.55 8.40 8.75 1zdaA12 ALA 17 HA 0.07 0.06 0.53 -0.75 4.34 4.24 1zdaA12 ALA 17 HB3 0.11 -0.01 -0.01 -0.04 1.41 1.46 1zdaA12 LEU 18 H 0.18 0.23 0.21 -0.55 8.37 8.44 1zdaA12 LEU 18 HA -0.03 0.09 0.56 -0.75 4.35 4.21 1zdaA12 LEU 18 HB2 0.04 -0.08 0.19 -0.04 1.64 1.75 1zdaA12 LEU 18 HB3 0.06 0.05 0.14 -0.04 1.64 1.85 1zdaA12 LEU 18 HG -0.18 -0.00 0.03 -0.04 1.64 1.45 1zdaA12 LEU 18 HD13 -0.36 -0.01 -0.02 -0.04 0.93 0.50 1zdaA12 LEU 18 HD23 -0.34 -0.00 -0.09 -0.04 0.89 0.42 1zdaA12 HIS 19 H 0.29 0.48 0.10 -0.55 8.41 8.74 1zdaA12 HIS 19 HA 0.06 0.13 0.50 -0.75 4.63 4.57 1zdaA12 HIS 19 HB2 0.18 -0.06 0.14 -0.04 3.26 3.49 1zdaA12 HIS 19 HB3 0.10 0.01 0.09 -0.04 3.20 3.36 1zdaA12 HIS 19 HD2 0.22 0.07 -0.24 -0.04 6.97 6.98 1zdaA12 HIS 19 HE1 0.11 -0.01 -0.05 -0.04 7.75 7.76 1zdaA12 ASP 20 H 0.05 0.45 -0.67 -0.55 8.40 7.68 1zdaA12 ASP 20 HA 0.07 0.21 0.56 -0.75 4.63 4.72 1zdaA12 ASP 20 HB2 0.05 0.22 0.03 -0.04 2.71 2.98 1zdaA12 ASP 20 HB3 0.03 -0.05 0.03 -0.04 2.70 2.67 1zdaA12 PRO 21 HA 0.03 0.08 0.40 -0.51 4.44 4.44 1zdaA12 PRO 21 HB2 0.02 -0.10 0.11 -0.04 2.28 2.27 1zdaA12 PRO 21 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1zdaA12 PRO 21 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 1zdaA12 PRO 21 HG3 0.03 0.06 0.09 -0.04 2.03 2.18 1zdaA12 PRO 21 HD2 0.04 0.05 0.23 -0.04 3.68 3.97 1zdaA12 PRO 21 HD3 0.06 0.28 0.24 -0.04 3.65 4.18 1zdaA12 ASN 22 H 0.02 0.02 -0.09 -0.55 8.53 7.94 1zdaA12 ASN 22 HA 0.01 0.21 0.59 -0.75 4.76 4.82 1zdaA12 ASN 22 HB2 0.01 -0.03 0.11 -0.04 2.88 2.93 1zdaA12 ASN 22 HB3 0.01 0.12 -0.32 -0.04 2.79 2.56 1zdaA12 ASN 22 HD21 0.02 -0.02 -0.19 -0.04 7.03 6.80 1zdaA12 ASN 22 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66 1zdaA12 LEU 23 H 0.02 0.11 -0.02 -0.55 8.37 7.93 1zdaA12 LEU 23 HA 0.01 -0.01 0.64 -0.75 4.35 4.24 1zdaA12 LEU 23 HB2 0.02 0.11 0.13 -0.04 1.64 1.85 1zdaA12 LEU 23 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.55 1zdaA12 LEU 23 HG 0.02 -0.04 0.04 -0.04 1.64 1.62 1zdaA12 LEU 23 HD13 0.02 0.04 -0.02 -0.04 0.93 0.93 1zdaA12 LEU 23 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 1zdaA12 ASN 24 H 0.01 0.06 0.21 -0.55 8.53 8.26 1zdaA12 ASN 24 HA -0.00 0.18 0.47 -0.75 4.76 4.66 1zdaA12 ASN 24 HB2 -0.00 -0.04 0.16 -0.04 2.88 2.96 1zdaA12 ASN 24 HB3 0.00 0.14 0.17 -0.04 2.79 3.06 1zdaA12 ASN 24 HD21 0.00 0.12 0.12 -0.04 7.03 7.24 1zdaA12 ASN 24 HD22 0.00 0.02 0.07 -0.04 7.74 7.80 1zdaA12 GLU 25 H -0.00 0.18 0.16 -0.55 8.60 8.40 1zdaA12 GLU 25 HA -0.01 0.16 0.31 -0.75 4.29 3.99 1zdaA12 GLU 25 HB2 -0.01 0.07 0.16 -0.04 2.09 2.27 1zdaA12 GLU 25 HB3 -0.01 -0.05 0.14 -0.04 1.99 2.03 1zdaA12 GLU 25 HG2 -0.01 -0.00 -0.16 -0.04 2.34 2.13 1zdaA12 GLU 25 HG3 -0.02 0.04 0.05 -0.04 2.34 2.38 1zdaA12 GLU 26 H -0.00 0.07 -0.12 -0.55 8.60 8.00 1zdaA12 GLU 26 HA -0.00 0.11 0.35 -0.75 4.29 4.00 1zdaA12 GLU 26 HB2 -0.00 0.03 0.10 -0.04 2.09 2.17 1zdaA12 GLU 26 HB3 0.00 -0.07 0.09 -0.04 1.99 1.97 1zdaA12 GLU 26 HG2 0.00 0.02 -0.21 -0.04 2.34 2.11 1zdaA12 GLU 26 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 1zdaA12 GLN 27 H 0.00 0.05 -0.16 -0.55 8.47 7.82 1zdaA12 GLN 27 HA 0.01 0.08 0.37 -0.75 4.36 4.06 1zdaA12 GLN 27 HB2 0.01 -0.02 0.10 -0.04 2.15 2.20 1zdaA12 GLN 27 HB3 0.01 0.06 0.03 -0.04 2.02 2.08 1zdaA12 GLN 27 HG2 0.00 -0.09 0.05 -0.04 2.40 2.32 1zdaA12 GLN 27 HG3 0.01 0.04 0.04 -0.04 2.39 2.44 1zdaA12 GLN 27 HE21 0.00 -0.07 -0.08 -0.04 6.97 6.78 1zdaA12 GLN 27 HE22 0.00 0.05 -0.05 -0.04 7.69 7.66 1zdaA12 ARG 28 H 0.00 0.57 -0.18 -0.55 8.46 8.30 1zdaA12 ARG 28 HA 0.01 0.06 0.45 -0.75 4.34 4.11 1zdaA12 ARG 28 HB2 0.00 0.05 -0.07 -0.04 1.90 1.84 1zdaA12 ARG 28 HB3 -0.01 -0.02 0.04 -0.04 1.80 1.77 1zdaA12 ARG 28 HG2 -0.01 -0.09 -0.09 -0.04 1.67 1.43 1zdaA12 ARG 28 HG3 0.01 0.20 0.16 -0.04 1.67 1.99 1zdaA12 ARG 28 HD2 -0.02 -0.11 -0.01 -0.04 3.22 3.03 1zdaA12 ARG 28 HD3 -0.03 0.12 0.11 -0.04 3.22 3.38 1zdaA12 ASN 29 H -0.01 0.60 -0.10 -0.55 8.53 8.48 1zdaA12 ASN 29 HA -0.02 0.00 0.39 -0.75 4.76 4.38 1zdaA12 ASN 29 HB2 -0.02 0.02 0.15 -0.04 2.88 2.99 1zdaA12 ASN 29 HB3 -0.01 0.08 0.16 -0.04 2.79 2.98 1zdaA12 ASN 29 HD21 -0.03 -0.00 0.03 -0.04 7.03 6.99 1zdaA12 ASN 29 HD22 -0.02 0.00 0.01 -0.04 7.74 7.69 1zdaA12 ALA 30 H 0.00 0.50 -0.22 -0.55 8.40 8.14 1zdaA12 ALA 30 HA 0.01 0.01 0.43 -0.75 4.34 4.03 1zdaA12 ALA 30 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 1zdaA12 LYS 31 H 0.02 0.58 -0.09 -0.55 8.42 8.37 1zdaA12 LYS 31 HA 0.03 -0.01 0.47 -0.75 4.32 4.06 1zdaA12 LYS 31 HB2 0.04 0.21 0.21 -0.04 1.87 2.29 1zdaA12 LYS 31 HB3 0.05 -0.07 0.02 -0.04 1.79 1.75 1zdaA12 LYS 31 HG2 0.02 0.13 0.09 -0.04 1.46 1.67 1zdaA12 LYS 31 HG3 0.03 -0.02 0.03 -0.04 1.46 1.46 1zdaA12 LYS 31 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 1zdaA12 LYS 31 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 1zdaA12 LYS 31 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1zdaA12 LYS 31 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.95 1zdaA12 ILE 32 H 0.03 0.54 -0.13 -0.55 8.25 8.15 1zdaA12 ILE 32 HA 0.16 -0.05 0.41 -0.75 4.18 3.94 1zdaA12 ILE 32 HB -0.01 0.13 0.14 -0.04 1.89 2.12 1zdaA12 ILE 32 HG12 0.01 0.25 -0.04 -0.04 1.49 1.68 1zdaA12 ILE 32 HG13 -0.06 -0.03 -0.05 -0.04 1.21 1.02 1zdaA12 ILE 32 HG23 -0.07 -0.01 -0.06 -0.04 0.93 0.75 1zdaA12 ILE 32 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.73 1zdaA12 LYS 33 H 0.02 0.58 -0.16 -0.55 8.42 8.31 1zdaA12 LYS 33 HA 0.02 0.19 0.38 -0.75 4.32 4.16 1zdaA12 LYS 33 HB2 0.00 0.03 0.11 -0.04 1.87 1.98 1zdaA12 LYS 33 HB3 0.01 0.08 0.14 -0.04 1.79 1.98 1zdaA12 LYS 33 HG2 0.00 -0.07 -0.01 -0.04 1.46 1.34 1zdaA12 LYS 33 HG3 0.01 -0.02 -0.11 -0.04 1.46 1.29 1zdaA12 LYS 33 HD2 -0.00 -0.09 0.01 -0.04 1.69 1.56 1zdaA12 LYS 33 HD3 0.00 0.09 0.21 -0.04 1.68 1.94 1zdaA12 LYS 33 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 1zdaA12 LYS 33 HE3 -0.01 -0.13 0.03 -0.04 2.99 2.84 1zdaA12 SER 34 H 0.03 0.51 -0.19 -0.55 8.46 8.26 1zdaA12 SER 34 HA 0.02 -0.02 0.43 -0.75 4.49 4.16 1zdaA12 SER 34 HB2 0.03 0.12 0.14 -0.04 3.95 4.20 1zdaA12 SER 34 HB3 0.02 -0.09 0.04 -0.04 3.93 3.86 1zdaA12 ILE 35 H 0.06 0.45 -0.23 -0.55 8.25 7.98 1zdaA12 ILE 35 HA 0.01 -0.02 0.46 -0.75 4.18 3.87 1zdaA12 ILE 35 HB 0.21 0.12 0.14 -0.04 1.89 2.31 1zdaA12 ILE 35 HG12 -0.03 -0.09 -0.01 -0.04 1.49 1.32 1zdaA12 ILE 35 HG13 0.04 0.08 0.01 -0.04 1.21 1.29 1zdaA12 ILE 35 HG23 -0.22 -0.04 -0.05 -0.04 0.93 0.57 1zdaA12 ILE 35 HD13 0.09 -0.04 -0.21 -0.04 0.88 0.69 1zdaA12 ARG 36 H 0.08 0.62 -0.13 -0.55 8.46 8.48 1zdaA12 ARG 36 HA 0.00 0.19 0.72 -0.75 4.34 4.50 1zdaA12 ARG 36 HB2 0.04 -0.01 0.04 -0.04 1.90 1.93 1zdaA12 ARG 36 HB3 0.12 -0.03 0.03 -0.04 1.80 1.87 1zdaA12 ARG 36 HG2 0.28 -0.05 0.00 -0.04 1.67 1.86 1zdaA12 ARG 36 HG3 0.06 0.06 0.11 -0.04 1.67 1.86 1zdaA12 ARG 36 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 1zdaA12 ARG 36 HD3 0.18 -0.07 -0.04 -0.04 3.22 3.26 1zdaA12 ASP 37 H -0.01 0.14 -0.07 -0.55 8.40 7.91 1zdaA12 ASP 37 HA 0.00 0.11 0.53 -0.75 4.63 4.52 1zdaA12 ASP 37 HB2 -0.00 -0.11 0.12 -0.04 2.71 2.68 1zdaA12 ASP 37 HB3 -0.00 0.09 0.13 -0.04 2.70 2.88 1zdaA12 ASP 38 H -0.00 0.71 0.28 -0.55 8.40 8.84 1zdaA12 ASP 38 HA -0.01 0.05 0.30 -0.75 4.63 4.22 1zdaA12 ASP 38 HB2 -0.02 0.18 -0.18 -0.04 2.71 2.65 1zdaA12 ASP 38 HB3 -0.01 0.03 -0.14 -0.04 2.70 2.54