============================================================================= 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 -6.614 10.411 -4.388 -99.200 -91.000 PHE 14 1.000 -3.942 -1.257 2.529 -99.200 -91.000 TYR 15 0.840 -13.164 -6.963 3.149 -99.200 -91.000 HIS 19 0.900 -11.360 -9.706 4.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zdaA9 ALA 1 HA -0.60 -0.12 0.25 -0.75 4.34 3.11 1zdaA9 ALA 1 HB3 -0.35 -0.02 0.05 -0.04 1.41 1.05 1zdaA9 VAL 2 H 0.28 0.04 0.10 -0.55 8.24 8.12 1zdaA9 VAL 2 HA 0.08 0.11 0.48 -0.75 4.13 4.05 1zdaA9 VAL 2 HB 0.08 0.02 0.11 -0.04 2.12 2.29 1zdaA9 VAL 2 HG13 0.10 0.02 0.04 -0.04 0.97 1.08 1zdaA9 VAL 2 HG23 0.17 0.01 -0.06 -0.04 0.95 1.03 1zdaA9 ALA 3 H 0.06 0.12 0.16 -0.55 8.40 8.20 1zdaA9 ALA 3 HA 0.07 0.03 0.46 -0.75 4.34 4.15 1zdaA9 ALA 3 HB3 0.04 0.03 0.10 -0.04 1.41 1.53 1zdaA9 GLN 4 H 0.05 0.11 0.15 -0.55 8.47 8.23 1zdaA9 GLN 4 HA 0.02 -0.01 0.32 -0.75 4.36 3.94 1zdaA9 GLN 4 HB2 0.01 0.15 0.04 -0.04 2.15 2.32 1zdaA9 GLN 4 HB3 0.01 0.02 0.16 -0.04 2.02 2.17 1zdaA9 GLN 4 HG2 0.02 -0.07 -0.17 -0.04 2.40 2.14 1zdaA9 GLN 4 HG3 0.01 0.05 -0.02 -0.04 2.39 2.38 1zdaA9 GLN 4 HE21 0.03 -0.07 0.07 -0.04 6.97 6.96 1zdaA9 GLN 4 HE22 0.02 0.04 0.03 -0.04 7.69 7.75 1zdaA9 SER 5 H 0.05 -0.09 -0.20 -0.55 8.46 7.68 1zdaA9 SER 5 HA -0.10 0.17 0.57 -0.75 4.49 4.38 1zdaA9 SER 5 HB2 -0.05 0.22 -0.21 -0.04 3.95 3.86 1zdaA9 SER 5 HB3 0.05 0.13 -0.09 -0.04 3.93 3.98 1zdaA9 PHE 6 H -0.09 0.32 0.10 -0.55 8.34 8.12 1zdaA9 PHE 6 HA 0.00 0.08 0.44 -0.75 4.62 4.39 1zdaA9 PHE 6 HB2 0.01 0.07 0.07 -0.04 3.15 3.26 1zdaA9 PHE 6 HB3 0.00 0.06 0.04 -0.04 3.06 3.12 1zdaA9 PHE 6 HD2 0.00 0.08 0.07 -0.04 7.28 7.39 1zdaA9 PHE 6 HE2 -0.00 -0.01 0.06 -0.04 7.38 7.39 1zdaA9 PHE 6 HZ -0.00 0.03 0.04 -0.04 7.32 7.35 1zdaA9 ASN 7 H 0.17 0.10 -0.26 -0.55 8.53 8.00 1zdaA9 ASN 7 HA 0.12 0.11 0.35 -0.75 4.76 4.58 1zdaA9 ASN 7 HB2 0.05 -0.03 -0.01 -0.04 2.88 2.85 1zdaA9 ASN 7 HB3 0.07 0.10 0.00 -0.04 2.79 2.92 1zdaA9 ASN 7 HD21 0.07 0.08 0.04 -0.04 7.03 7.19 1zdaA9 ASN 7 HD22 0.07 0.09 0.05 -0.04 7.74 7.91 1zdaA9 MET 8 H 0.03 0.46 -0.33 -0.55 8.47 8.08 1zdaA9 MET 8 HA 0.03 0.04 0.36 -0.75 4.52 4.20 1zdaA9 MET 8 HB2 -0.01 0.01 0.08 -0.04 2.15 2.18 1zdaA9 MET 8 HB3 -0.02 0.04 0.10 -0.04 2.03 2.11 1zdaA9 MET 8 HG2 -0.01 -0.02 0.02 -0.04 2.63 2.58 1zdaA9 MET 8 HG3 -0.02 0.03 -0.01 -0.04 2.56 2.51 1zdaA9 MET 8 HE3 -0.03 0.01 -0.03 -0.04 2.10 2.01 1zdaA9 GLN 9 H 0.02 0.25 -0.03 -0.55 8.47 8.17 1zdaA9 GLN 9 HA 0.02 0.03 0.43 -0.75 4.36 4.09 1zdaA9 GLN 9 HB2 0.07 0.10 0.17 -0.04 2.15 2.45 1zdaA9 GLN 9 HB3 0.03 -0.00 0.05 -0.04 2.02 2.06 1zdaA9 GLN 9 HG2 -0.03 -0.00 0.10 -0.04 2.40 2.43 1zdaA9 GLN 9 HG3 0.00 0.01 0.05 -0.04 2.39 2.41 1zdaA9 GLN 9 HE21 -0.02 -0.07 -0.08 -0.04 6.97 6.76 1zdaA9 GLN 9 HE22 -0.02 0.03 -0.05 -0.04 7.69 7.61 1zdaA9 GLN 10 H 0.08 0.56 -0.09 -0.55 8.47 8.48 1zdaA9 GLN 10 HA -0.06 0.04 0.35 -0.75 4.36 3.94 1zdaA9 GLN 10 HB2 0.14 0.02 0.09 -0.04 2.15 2.36 1zdaA9 GLN 10 HB3 0.11 0.03 -0.05 -0.04 2.02 2.08 1zdaA9 GLN 10 HG2 0.11 0.05 -0.14 -0.04 2.40 2.37 1zdaA9 GLN 10 HG3 0.09 -0.01 -0.13 -0.04 2.39 2.30 1zdaA9 GLN 10 HE21 -0.01 0.02 -0.05 -0.04 6.97 6.88 1zdaA9 GLN 10 HE22 -0.09 0.09 0.04 -0.04 7.69 7.69 1zdaA9 GLN 11 H 0.15 0.65 -0.06 -0.55 8.47 8.67 1zdaA9 GLN 11 HA 0.37 -0.00 0.40 -0.75 4.36 4.37 1zdaA9 GLN 11 HB2 0.09 0.12 0.16 -0.04 2.15 2.47 1zdaA9 GLN 11 HB3 0.10 -0.04 0.03 -0.04 2.02 2.06 1zdaA9 GLN 11 HG2 0.14 0.07 0.10 -0.04 2.40 2.67 1zdaA9 GLN 11 HG3 0.07 -0.05 0.00 -0.04 2.39 2.37 1zdaA9 GLN 11 HE21 0.27 -0.02 -0.08 -0.04 6.97 7.10 1zdaA9 GLN 11 HE22 -0.09 0.01 -0.03 -0.04 7.69 7.54 1zdaA9 ARG 12 H 0.08 0.52 -0.22 -0.55 8.46 8.29 1zdaA9 ARG 12 HA 0.07 -0.00 0.50 -0.75 4.34 4.16 1zdaA9 ARG 12 HB2 0.03 0.14 0.25 -0.04 1.90 2.28 1zdaA9 ARG 12 HB3 0.03 -0.05 0.02 -0.04 1.80 1.76 1zdaA9 ARG 12 HG2 0.01 0.17 0.09 -0.04 1.67 1.90 1zdaA9 ARG 12 HG3 -0.00 -0.06 -0.01 -0.04 1.67 1.56 1zdaA9 ARG 12 HD2 -0.06 -0.02 0.01 -0.04 3.22 3.11 1zdaA9 ARG 12 HD3 -0.05 -0.02 -0.00 -0.04 3.22 3.11 1zdaA9 ARG 13 H 0.05 0.67 0.03 -0.55 8.46 8.66 1zdaA9 ARG 13 HA 0.06 -0.01 0.40 -0.75 4.34 4.03 1zdaA9 ARG 13 HB2 -0.02 -0.04 0.08 -0.04 1.90 1.87 1zdaA9 ARG 13 HB3 -0.00 -0.02 0.10 -0.04 1.80 1.84 1zdaA9 ARG 13 HG2 -0.07 0.18 0.13 -0.04 1.67 1.87 1zdaA9 ARG 13 HG3 -0.21 0.02 -0.04 -0.04 1.67 1.40 1zdaA9 ARG 13 HD2 -0.08 -0.02 -0.03 -0.04 3.22 3.05 1zdaA9 ARG 13 HD3 -0.04 -0.04 -0.03 -0.04 3.22 3.07 1zdaA9 PHE 14 H 0.19 0.58 -0.21 -0.55 8.34 8.35 1zdaA9 PHE 14 HA 0.05 -0.00 0.52 -0.75 4.62 4.43 1zdaA9 PHE 14 HB2 0.08 0.11 0.17 -0.04 3.15 3.46 1zdaA9 PHE 14 HB3 0.07 -0.05 -0.04 -0.04 3.06 3.01 1zdaA9 PHE 14 HD2 0.04 -0.05 -0.16 -0.04 7.28 7.07 1zdaA9 PHE 14 HE2 0.03 0.00 -0.03 -0.04 7.38 7.33 1zdaA9 PHE 14 HZ 0.02 0.02 -0.08 -0.04 7.32 7.24 1zdaA9 TYR 15 H 0.33 0.64 -0.08 -0.55 8.29 8.62 1zdaA9 TYR 15 HA 0.15 -0.02 0.39 -0.75 4.56 4.33 1zdaA9 TYR 15 HB2 0.01 0.02 0.15 -0.04 3.06 3.19 1zdaA9 TYR 15 HB3 0.00 0.13 0.22 -0.04 2.98 3.29 1zdaA9 TYR 15 HD2 -0.13 0.01 -0.13 -0.04 7.15 6.87 1zdaA9 TYR 15 HE2 -0.31 -0.01 -0.04 -0.04 6.85 6.45 1zdaA9 GLU 16 H 0.22 0.62 -0.07 -0.55 8.60 8.82 1zdaA9 GLU 16 HA 0.12 0.02 0.29 -0.75 4.29 3.96 1zdaA9 GLU 16 HB2 0.09 0.06 0.12 -0.04 2.09 2.32 1zdaA9 GLU 16 HB3 0.07 -0.04 -0.03 -0.04 1.99 1.95 1zdaA9 GLU 16 HG2 0.12 -0.04 -0.01 -0.04 2.34 2.38 1zdaA9 GLU 16 HG3 0.18 0.12 0.04 -0.04 2.34 2.63 1zdaA9 ALA 17 H 0.09 0.54 -0.22 -0.55 8.40 8.26 1zdaA9 ALA 17 HA 0.04 -0.03 0.39 -0.75 4.34 3.98 1zdaA9 ALA 17 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 1zdaA9 LEU 18 H 0.09 0.67 -0.01 -0.55 8.37 8.57 1zdaA9 LEU 18 HA -0.01 -0.06 0.38 -0.75 4.35 3.90 1zdaA9 LEU 18 HB2 0.05 -0.03 0.12 -0.04 1.64 1.74 1zdaA9 LEU 18 HB3 0.10 0.09 0.16 -0.04 1.64 1.95 1zdaA9 LEU 18 HG -0.30 0.03 -0.20 -0.04 1.64 1.12 1zdaA9 LEU 18 HD13 -0.08 -0.02 0.04 -0.04 0.93 0.83 1zdaA9 LEU 18 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1zdaA9 HIS 19 H 0.02 0.65 -0.15 -0.55 8.41 8.39 1zdaA9 HIS 19 HA -0.15 0.05 0.52 -0.75 4.63 4.31 1zdaA9 HIS 19 HB2 -0.52 0.12 0.05 -0.04 3.26 2.86 1zdaA9 HIS 19 HB3 -0.24 -0.09 0.14 -0.04 3.20 2.96 1zdaA9 HIS 19 HD2 -0.53 0.06 0.07 -0.04 6.97 6.52 1zdaA9 HIS 19 HE1 -0.00 -0.04 -0.02 -0.04 7.75 7.65 1zdaA9 ASP 20 H -0.01 0.31 -0.72 -0.55 8.40 7.44 1zdaA9 ASP 20 HA 0.02 0.05 0.56 -0.75 4.63 4.51 1zdaA9 ASP 20 HB2 0.02 0.16 0.18 -0.04 2.71 3.03 1zdaA9 ASP 20 HB3 0.00 -0.01 0.04 -0.04 2.70 2.68 1zdaA9 PRO 21 HA -0.01 0.13 0.35 -0.51 4.44 4.41 1zdaA9 PRO 21 HB2 0.00 -0.01 0.02 -0.04 2.28 2.25 1zdaA9 PRO 21 HB3 0.01 0.06 0.12 -0.04 2.02 2.16 1zdaA9 PRO 21 HG2 0.01 -0.04 0.09 -0.04 2.03 2.05 1zdaA9 PRO 21 HG3 0.01 0.04 0.09 -0.04 2.03 2.14 1zdaA9 PRO 21 HD2 0.01 0.05 0.24 -0.04 3.68 3.95 1zdaA9 PRO 21 HD3 0.02 0.25 0.26 -0.04 3.65 4.14 1zdaA9 ASN 22 H 0.00 0.13 -0.27 -0.55 8.53 7.85 1zdaA9 ASN 22 HA -0.00 0.13 0.41 -0.75 4.76 4.54 1zdaA9 ASN 22 HB2 0.00 -0.01 0.15 -0.04 2.88 2.98 1zdaA9 ASN 22 HB3 0.00 -0.01 0.10 -0.04 2.79 2.84 1zdaA9 ASN 22 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 1zdaA9 ASN 22 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 1zdaA9 LEU 23 H -0.01 0.62 -0.13 -0.55 8.37 8.30 1zdaA9 LEU 23 HA -0.01 -0.05 0.65 -0.75 4.35 4.18 1zdaA9 LEU 23 HB2 -0.02 0.05 0.22 -0.04 1.64 1.85 1zdaA9 LEU 23 HB3 -0.02 -0.11 0.12 -0.04 1.64 1.59 1zdaA9 LEU 23 HG -0.03 0.20 -0.00 -0.04 1.64 1.76 1zdaA9 LEU 23 HD13 -0.06 0.01 0.08 -0.04 0.93 0.91 1zdaA9 LEU 23 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.74 1zdaA9 ASN 24 H -0.01 0.35 0.18 -0.55 8.53 8.51 1zdaA9 ASN 24 HA -0.01 0.24 0.71 -0.75 4.76 4.95 1zdaA9 ASN 24 HB2 -0.00 0.03 0.20 -0.04 2.88 3.06 1zdaA9 ASN 24 HB3 -0.00 0.08 0.01 -0.04 2.79 2.83 1zdaA9 ASN 24 HD21 -0.00 0.06 0.04 -0.04 7.03 7.09 1zdaA9 ASN 24 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 1zdaA9 GLU 25 H -0.01 0.14 -0.32 -0.55 8.60 7.87 1zdaA9 GLU 25 HA -0.01 0.07 0.35 -0.75 4.29 3.94 1zdaA9 GLU 25 HB2 -0.00 0.17 0.24 -0.04 2.09 2.45 1zdaA9 GLU 25 HB3 -0.00 0.00 0.04 -0.04 1.99 1.99 1zdaA9 GLU 25 HG2 -0.01 0.04 -0.04 -0.04 2.34 2.29 1zdaA9 GLU 25 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 1zdaA9 GLU 26 H -0.00 0.70 -0.21 -0.55 8.60 8.55 1zdaA9 GLU 26 HA 0.00 0.07 0.33 -0.75 4.29 3.93 1zdaA9 GLU 26 HB2 0.00 -0.06 0.07 -0.04 2.09 2.07 1zdaA9 GLU 26 HB3 0.00 0.03 0.00 -0.04 1.99 1.99 1zdaA9 GLU 26 HG2 0.00 -0.01 0.08 -0.04 2.34 2.37 1zdaA9 GLU 26 HG3 -0.00 0.17 0.17 -0.04 2.34 2.65 1zdaA9 GLN 27 H 0.00 0.07 -0.23 -0.55 8.47 7.76 1zdaA9 GLN 27 HA 0.01 0.08 0.34 -0.75 4.36 4.04 1zdaA9 GLN 27 HB2 0.00 -0.02 0.12 -0.04 2.15 2.21 1zdaA9 GLN 27 HB3 0.01 0.09 -0.00 -0.04 2.02 2.07 1zdaA9 GLN 27 HG2 0.00 0.02 0.03 -0.04 2.40 2.42 1zdaA9 GLN 27 HG3 0.00 -0.09 0.05 -0.04 2.39 2.32 1zdaA9 GLN 27 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 1zdaA9 GLN 27 HE22 0.00 -0.03 0.04 -0.04 7.69 7.66 1zdaA9 ARG 28 H 0.00 0.00 -0.18 -0.55 8.46 7.73 1zdaA9 ARG 28 HA 0.02 0.10 0.29 -0.75 4.34 4.00 1zdaA9 ARG 28 HB2 -0.00 0.08 0.09 -0.04 1.90 2.03 1zdaA9 ARG 28 HB3 0.00 0.01 0.15 -0.04 1.80 1.92 1zdaA9 ARG 28 HG2 0.01 -0.01 -0.23 -0.04 1.67 1.40 1zdaA9 ARG 28 HG3 0.01 0.01 -0.03 -0.04 1.67 1.63 1zdaA9 ARG 28 HD2 -0.03 0.12 0.06 -0.04 3.22 3.33 1zdaA9 ARG 28 HD3 -0.02 -0.06 0.03 -0.04 3.22 3.13 1zdaA9 ASN 29 H 0.01 0.59 -0.07 -0.55 8.53 8.51 1zdaA9 ASN 29 HA 0.03 0.01 0.36 -0.75 4.76 4.41 1zdaA9 ASN 29 HB2 0.01 0.06 0.07 -0.04 2.88 2.98 1zdaA9 ASN 29 HB3 0.01 -0.01 -0.03 -0.04 2.79 2.73 1zdaA9 ASN 29 HD21 0.00 0.39 0.10 -0.04 7.03 7.47 1zdaA9 ASN 29 HD22 0.00 -0.03 0.01 -0.04 7.74 7.68 1zdaA9 ALA 30 H 0.01 0.58 -0.08 -0.55 8.40 8.37 1zdaA9 ALA 30 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 1zdaA9 ALA 30 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1zdaA9 LYS 31 H 0.02 0.62 -0.10 -0.55 8.42 8.40 1zdaA9 LYS 31 HA -0.01 0.00 0.45 -0.75 4.32 4.00 1zdaA9 LYS 31 HB2 0.03 0.13 0.18 -0.04 1.87 2.17 1zdaA9 LYS 31 HB3 0.01 -0.03 0.01 -0.04 1.79 1.75 1zdaA9 LYS 31 HG2 0.01 0.08 0.09 -0.04 1.46 1.60 1zdaA9 LYS 31 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 1zdaA9 LYS 31 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.61 1zdaA9 LYS 31 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1zdaA9 LYS 31 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 1zdaA9 LYS 31 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 1zdaA9 ILE 32 H 0.07 0.66 0.01 -0.55 8.25 8.43 1zdaA9 ILE 32 HA 0.25 -0.03 0.38 -0.75 4.18 4.03 1zdaA9 ILE 32 HB 0.09 0.10 0.17 -0.04 1.89 2.21 1zdaA9 ILE 32 HG12 0.33 -0.05 0.06 -0.04 1.49 1.79 1zdaA9 ILE 32 HG13 0.14 0.10 0.11 -0.04 1.21 1.52 1zdaA9 ILE 32 HG23 0.16 -0.02 -0.09 -0.04 0.93 0.94 1zdaA9 ILE 32 HD13 0.05 -0.02 -0.03 -0.04 0.88 0.84 1zdaA9 LYS 33 H 0.05 0.65 -0.13 -0.55 8.42 8.43 1zdaA9 LYS 33 HA 0.05 -0.02 0.42 -0.75 4.32 4.01 1zdaA9 LYS 33 HB2 0.02 0.14 0.15 -0.04 1.87 2.14 1zdaA9 LYS 33 HB3 0.02 -0.05 0.00 -0.04 1.79 1.71 1zdaA9 LYS 33 HG2 0.03 -0.06 0.02 -0.04 1.46 1.41 1zdaA9 LYS 33 HG3 0.03 0.04 0.07 -0.04 1.46 1.56 1zdaA9 LYS 33 HD2 0.02 -0.07 -0.05 -0.04 1.69 1.55 1zdaA9 LYS 33 HD3 0.02 0.00 -0.22 -0.04 1.68 1.44 1zdaA9 LYS 33 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1zdaA9 LYS 33 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1zdaA9 SER 34 H -0.00 0.55 -0.10 -0.55 8.46 8.36 1zdaA9 SER 34 HA -0.02 -0.02 0.42 -0.75 4.49 4.11 1zdaA9 SER 34 HB2 -0.04 0.08 0.22 -0.04 3.95 4.16 1zdaA9 SER 34 HB3 -0.04 -0.04 0.05 -0.04 3.93 3.86 1zdaA9 ILE 35 H -0.10 0.66 -0.03 -0.55 8.25 8.23 1zdaA9 ILE 35 HA -0.20 0.08 0.30 -0.75 4.18 3.61 1zdaA9 ILE 35 HB -0.71 0.05 0.10 -0.04 1.89 1.28 1zdaA9 ILE 35 HG12 -0.29 -0.07 -0.03 -0.04 1.49 1.06 1zdaA9 ILE 35 HG13 -0.19 0.10 0.05 -0.04 1.21 1.14 1zdaA9 ILE 35 HG23 -1.08 -0.02 -0.10 -0.04 0.93 -0.30 1zdaA9 ILE 35 HD13 -0.26 -0.03 -0.27 -0.04 0.88 0.28 1zdaA9 ARG 36 H 0.02 0.61 -0.05 -0.55 8.46 8.49 1zdaA9 ARG 36 HA 0.18 -0.02 0.35 -0.75 4.34 4.09 1zdaA9 ARG 36 HB2 0.17 -0.08 0.06 -0.04 1.90 2.01 1zdaA9 ARG 36 HB3 0.34 -0.00 0.11 -0.04 1.80 2.20 1zdaA9 ARG 36 HG2 0.08 0.19 0.17 -0.04 1.67 2.07 1zdaA9 ARG 36 HG3 0.07 -0.03 -0.16 -0.04 1.67 1.50 1zdaA9 ARG 36 HD2 0.13 0.00 -0.16 -0.04 3.22 3.15 1zdaA9 ARG 36 HD3 0.06 -0.06 -0.05 -0.04 3.22 3.14 1zdaA9 ASP 37 H 0.01 0.41 -0.29 -0.55 8.40 7.98 1zdaA9 ASP 37 HA 0.01 -0.02 0.54 -0.75 4.63 4.41 1zdaA9 ASP 37 HB2 -0.01 0.15 0.17 -0.04 2.71 2.98 1zdaA9 ASP 37 HB3 -0.01 -0.10 0.02 -0.04 2.70 2.57 1zdaA9 ASP 38 H -0.04 0.64 -0.09 -0.55 8.40 8.36 1zdaA9 ASP 38 HA -0.04 0.11 0.32 -0.75 4.63 4.26 1zdaA9 ASP 38 HB2 -0.03 0.08 -0.15 -0.04 2.71 2.56 1zdaA9 ASP 38 HB3 -0.03 -0.01 -0.02 -0.04 2.70 2.59