============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 9 1.040 -6.275 10.527 2.443 -99.200 -91.000 TRP6 9 1.020 -4.804 9.809 4.144 -99.200 -91.000 TYR 14 0.840 -5.993 7.923 -2.041 -99.200 -91.000 TYR 27 0.840 1.260 -8.732 -2.766 -99.200 -91.000 HIS 31 0.900 5.117 -2.788 5.569 -99.200 -91.000 PHE 35 1.000 9.896 11.903 1.371 -99.200 -91.000 TRP 41 1.040 7.493 -0.399 1.006 -99.200 -91.000 TRP6 41 1.020 8.865 -0.967 -0.826 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ozzA4 ASP 1 HA 0.14 0.21 0.26 -0.75 4.63 4.48 1ozzA4 ASP 1 HB2 0.00 -0.03 -0.04 -0.04 2.71 2.61 1ozzA4 ASP 1 HB3 0.32 -0.08 -0.20 -0.04 2.70 2.70 1ozzA4 LYS 2 H 0.02 0.40 0.15 -0.55 8.42 8.43 1ozzA4 LYS 2 HA 0.14 0.19 0.98 -0.75 4.32 4.88 1ozzA4 LYS 2 HB2 0.11 0.06 -0.08 -0.04 1.87 1.93 1ozzA4 LYS 2 HB3 -0.37 -0.03 0.06 -0.04 1.79 1.41 1ozzA4 LYS 2 HG2 0.08 0.01 -0.10 -0.04 1.46 1.41 1ozzA4 LYS 2 HG3 -0.14 0.00 -0.44 -0.04 1.46 0.85 1ozzA4 LYS 2 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.66 1ozzA4 LYS 2 HD3 0.01 -0.09 0.11 -0.04 1.68 1.67 1ozzA4 LYS 2 HE2 0.07 -0.02 0.01 -0.04 2.99 3.01 1ozzA4 LYS 2 HE3 0.12 0.03 -0.03 -0.04 2.99 3.07 1ozzA4 LEU 3 H -0.17 0.20 0.12 -0.55 8.37 7.97 1ozzA4 LEU 3 HA -0.62 0.30 0.80 -0.75 4.35 4.07 1ozzA4 LEU 3 HB2 -1.76 -0.03 0.03 -0.04 1.64 -0.17 1ozzA4 LEU 3 HB3 -0.53 0.00 0.15 -0.04 1.64 1.22 1ozzA4 LEU 3 HG -0.47 0.01 -0.16 -0.04 1.64 0.97 1ozzA4 LEU 3 HD13 -1.03 0.07 -0.06 -0.04 0.93 -0.13 1ozzA4 LEU 3 HD23 -0.34 -0.02 -0.07 -0.04 0.89 0.42 1ozzA4 ILE 4 H -0.33 0.25 0.29 -0.55 8.25 7.91 1ozzA4 ILE 4 HA -0.16 0.20 0.83 -0.75 4.18 4.30 1ozzA4 ILE 4 HB -0.13 0.01 -0.01 -0.04 1.89 1.71 1ozzA4 ILE 4 HG12 -0.24 0.02 0.04 -0.04 1.49 1.26 1ozzA4 ILE 4 HG13 -0.20 0.01 -0.09 -0.04 1.21 0.89 1ozzA4 ILE 4 HG23 -0.19 0.00 -0.16 -0.04 0.93 0.54 1ozzA4 ILE 4 HD13 -0.15 -0.00 -0.14 -0.04 0.88 0.55 1ozzA4 GLY 5 H -0.26 0.06 0.15 -0.55 8.43 7.83 1ozzA4 GLY 5 HA2 -0.15 0.06 0.37 -0.51 4.01 3.78 1ozzA4 GLY 5 HA3 -0.14 0.30 0.51 -0.51 4.01 4.17 1ozzA4 SER 6 H -0.11 0.76 0.18 -0.55 8.46 8.74 1ozzA4 SER 6 HA -0.12 0.23 1.05 -0.75 4.49 4.90 1ozzA4 SER 6 HB2 -0.01 -0.02 -0.17 -0.04 3.95 3.71 1ozzA4 SER 6 HB3 -0.03 -0.09 -0.03 -0.04 3.93 3.74 1ozzA4 CYS 7 H -0.11 0.66 0.29 -0.55 8.50 8.79 1ozzA4 CYS 7 HA -0.28 0.21 0.39 -0.75 4.58 4.14 1ozzA4 CYS 7 HB2 -0.10 0.10 0.12 -0.04 2.97 3.04 1ozzA4 CYS 7 HB3 -0.22 -0.02 0.13 -0.04 2.97 2.82 1ozzA4 VAL 8 H -0.06 0.09 -0.00 -0.55 8.24 7.72 1ozzA4 VAL 8 HA 0.17 0.06 0.38 -0.75 4.13 3.99 1ozzA4 VAL 8 HB 0.07 0.11 0.06 -0.04 2.12 2.32 1ozzA4 VAL 8 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 1ozzA4 VAL 8 HG23 0.16 0.02 -0.16 -0.04 0.95 0.93 1ozzA4 TRP 9 H 0.97 0.16 0.11 -0.55 7.97 8.66 1ozzA4 TRP 9 HA -0.63 0.10 0.44 -0.75 4.62 3.78 1ozzA4 TRP 9 HB2 -0.10 0.00 0.18 -0.04 3.23 3.27 1ozzA4 TRP 9 HB3 -0.23 0.02 0.21 -0.04 3.23 3.18 1ozzA4 TRP 9 HD1 -0.02 -0.00 0.05 -0.04 7.22 7.20 1ozzA4 TRP 9 HE1 0.10 -0.02 0.03 -0.04 10.20 10.27 1ozzA4 TRP 9 HE3 0.01 -0.12 0.16 -0.04 7.59 7.59 1ozzA4 TRP 9 HZ2 0.05 -0.02 0.02 -0.04 7.44 7.45 1ozzA4 TRP 9 HZ3 0.02 0.00 -0.02 -0.04 7.13 7.09 1ozzA4 TRP 9 HH2 0.03 -0.00 0.01 -0.04 7.19 7.19 1ozzA4 GLY 10 H -0.03 0.52 -0.69 -0.55 8.43 7.69 1ozzA4 GLY 10 HA2 -0.05 0.07 0.30 -0.51 4.01 3.82 1ozzA4 GLY 10 HA3 0.02 0.05 0.34 -0.51 4.01 3.90 1ozzA4 ALA 11 H -0.02 0.26 0.11 -0.55 8.40 8.20 1ozzA4 ALA 11 HA 0.01 0.17 0.66 -0.75 4.34 4.43 1ozzA4 ALA 11 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 1ozzA4 VAL 12 H 0.00 0.12 0.08 -0.55 8.24 7.90 1ozzA4 VAL 12 HA 0.00 0.03 0.45 -0.75 4.13 3.85 1ozzA4 VAL 12 HB -0.02 0.02 0.03 -0.04 2.12 2.11 1ozzA4 VAL 12 HG13 -0.02 -0.01 0.01 -0.04 0.97 0.91 1ozzA4 VAL 12 HG23 -0.00 0.01 0.05 -0.04 0.95 0.96 1ozzA4 ASN 13 H -0.00 0.11 0.20 -0.55 8.53 8.29 1ozzA4 ASN 13 HA -0.03 0.05 0.38 -0.75 4.76 4.41 1ozzA4 ASN 13 HB2 -0.08 0.05 0.01 -0.04 2.88 2.83 1ozzA4 ASN 13 HB3 -0.09 0.11 0.32 -0.04 2.79 3.09 1ozzA4 ASN 13 HD21 -0.07 -0.03 -0.18 -0.04 7.03 6.72 1ozzA4 ASN 13 HD22 -0.05 -0.00 -0.04 -0.04 7.74 7.61 1ozzA4 TYR 14 H 0.08 0.04 0.02 -0.55 8.29 7.88 1ozzA4 TYR 14 HA -0.14 0.24 0.39 -0.75 4.56 4.29 1ozzA4 TYR 14 HB2 -0.07 0.07 0.11 -0.04 3.06 3.12 1ozzA4 TYR 14 HB3 -0.07 -0.06 0.13 -0.04 2.98 2.94 1ozzA4 TYR 14 HD2 -0.16 0.14 -0.10 -0.04 7.15 6.98 1ozzA4 TYR 14 HE2 -0.54 0.11 -0.12 -0.04 6.85 6.26 1ozzA4 THR 15 H -0.34 0.78 0.18 -0.55 8.28 8.35 1ozzA4 THR 15 HA -0.63 0.02 0.54 -0.75 4.39 3.58 1ozzA4 THR 15 HB -0.24 0.17 -0.22 -0.04 4.32 3.99 1ozzA4 THR 15 HG23 -0.21 0.05 -0.15 -0.04 1.22 0.87 1ozzA4 SER 16 H -0.97 0.18 0.04 -0.55 8.46 7.17 1ozzA4 SER 16 HA -0.51 0.21 0.61 -0.75 4.49 4.06 1ozzA4 SER 16 HB2 -0.59 0.08 0.12 -0.04 3.95 3.52 1ozzA4 SER 16 HB3 -0.28 -0.05 0.12 -0.04 3.93 3.69 1ozzA4 ASN 17 H -0.27 0.13 -0.12 -0.55 8.53 7.72 1ozzA4 ASN 17 HA -0.09 0.18 0.63 -0.75 4.76 4.73 1ozzA4 ASN 17 HB2 -0.11 0.05 0.11 -0.04 2.88 2.89 1ozzA4 ASN 17 HB3 -0.06 -0.03 0.16 -0.04 2.79 2.82 1ozzA4 ASN 17 HD21 -0.08 0.01 0.02 -0.04 7.03 6.95 1ozzA4 ASN 17 HD22 -0.02 0.05 0.00 -0.04 7.74 7.73 1ozzA4 CYS 18 H -0.17 0.58 -0.88 -0.55 8.50 7.49 1ozzA4 CYS 18 HA -0.14 0.07 0.25 -0.75 4.58 4.00 1ozzA4 CYS 18 HB2 -0.18 0.34 -0.04 -0.04 2.97 3.04 1ozzA4 CYS 18 HB3 -0.12 -0.00 -0.06 -0.04 2.97 2.75 1ozzA4 ASN 19 H -0.06 0.20 -0.18 -0.55 8.53 7.94 1ozzA4 ASN 19 HA -0.02 0.00 0.33 -0.75 4.76 4.32 1ozzA4 ASN 19 HB2 -0.00 0.09 0.15 -0.04 2.88 3.08 1ozzA4 ASN 19 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.78 1ozzA4 ASN 19 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 1ozzA4 ASN 19 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 1ozzA4 ALA 20 H -0.04 0.09 -0.44 -0.55 8.40 7.46 1ozzA4 ALA 20 HA -0.00 0.16 0.55 -0.75 4.34 4.29 1ozzA4 ALA 20 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 1ozzA4 GLU 21 H -0.06 0.41 -0.10 -0.55 8.60 8.30 1ozzA4 GLU 21 HA -0.04 0.05 0.35 -0.75 4.29 3.89 1ozzA4 GLU 21 HB2 -0.11 0.06 -0.01 -0.04 2.09 2.00 1ozzA4 GLU 21 HB3 -0.10 0.03 0.01 -0.04 1.99 1.90 1ozzA4 GLU 21 HG2 -0.12 0.00 -0.10 -0.04 2.34 2.08 1ozzA4 GLU 21 HG3 -0.07 0.02 -0.07 -0.04 2.34 2.18 1ozzA4 CYS 22 H -0.04 0.69 -0.24 -0.55 8.50 8.36 1ozzA4 CYS 22 HA 0.02 0.03 0.34 -0.75 4.58 4.22 1ozzA4 CYS 22 HB2 0.00 0.04 -0.23 -0.04 2.97 2.74 1ozzA4 CYS 22 HB3 -0.00 -0.00 -0.03 -0.04 2.97 2.90 1ozzA4 LYS 23 H 0.03 0.19 -0.45 -0.55 8.42 7.64 1ozzA4 LYS 23 HA 0.07 0.32 0.47 -0.75 4.32 4.43 1ozzA4 LYS 23 HB2 0.02 0.05 0.19 -0.04 1.87 2.09 1ozzA4 LYS 23 HB3 0.02 -0.05 0.01 -0.04 1.79 1.73 1ozzA4 LYS 23 HG2 0.04 0.22 0.03 -0.04 1.46 1.71 1ozzA4 LYS 23 HG3 0.03 0.05 0.06 -0.04 1.46 1.56 1ozzA4 LYS 23 HD2 0.02 -0.06 0.04 -0.04 1.69 1.65 1ozzA4 LYS 23 HD3 0.02 0.07 0.11 -0.04 1.68 1.84 1ozzA4 LYS 23 HE2 0.01 -0.03 0.06 -0.04 2.99 2.99 1ozzA4 LYS 23 HE3 0.01 -0.07 0.01 -0.04 2.99 2.90 1ozzA4 ARG 24 H 0.02 0.45 -0.23 -0.55 8.46 8.15 1ozzA4 ARG 24 HA 0.01 -0.00 0.35 -0.75 4.34 3.94 1ozzA4 ARG 24 HB2 -0.01 -0.01 0.09 -0.04 1.90 1.93 1ozzA4 ARG 24 HB3 0.00 0.13 0.12 -0.04 1.80 2.01 1ozzA4 ARG 24 HG2 -0.01 -0.07 -0.02 -0.04 1.67 1.52 1ozzA4 ARG 24 HG3 -0.00 0.03 -0.10 -0.04 1.67 1.55 1ozzA4 ARG 24 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1ozzA4 ARG 24 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.12 1ozzA4 ARG 25 H 0.06 0.33 -0.31 -0.55 8.46 7.99 1ozzA4 ARG 25 HA 0.03 0.01 0.48 -0.75 4.34 4.11 1ozzA4 ARG 25 HB2 0.24 0.06 0.15 -0.04 1.90 2.31 1ozzA4 ARG 25 HB3 0.19 -0.04 -0.04 -0.04 1.80 1.87 1ozzA4 ARG 25 HG2 0.05 -0.04 -0.01 -0.04 1.67 1.63 1ozzA4 ARG 25 HG3 0.03 -0.01 -0.02 -0.04 1.67 1.62 1ozzA4 ARG 25 HD2 0.01 0.06 -0.19 -0.04 3.22 3.06 1ozzA4 ARG 25 HD3 0.05 -0.03 -0.07 -0.04 3.22 3.13 1ozzA4 GLY 26 H 0.12 0.54 0.07 -0.55 8.43 8.61 1ozzA4 GLY 26 HA2 -0.07 0.07 0.23 -0.51 4.01 3.72 1ozzA4 GLY 26 HA3 -0.20 0.07 0.72 -0.51 4.01 4.09 1ozzA4 TYR 27 H 0.12 0.36 0.20 -0.55 8.29 8.43 1ozzA4 TYR 27 HA 0.01 0.21 0.90 -0.75 4.56 4.92 1ozzA4 TYR 27 HB2 0.00 -0.12 -0.12 -0.04 3.06 2.79 1ozzA4 TYR 27 HB3 0.02 0.19 0.06 -0.04 2.98 3.21 1ozzA4 TYR 27 HD2 0.01 0.12 -0.14 -0.04 7.15 7.10 1ozzA4 TYR 27 HE2 0.01 -0.02 -0.13 -0.04 6.85 6.67 1ozzA4 LYS 28 H 0.14 0.37 0.18 -0.55 8.42 8.55 1ozzA4 LYS 28 HA 0.05 0.07 0.41 -0.75 4.32 4.09 1ozzA4 LYS 28 HB2 0.08 -0.09 0.06 -0.04 1.87 1.88 1ozzA4 LYS 28 HB3 0.05 -0.03 0.04 -0.04 1.79 1.81 1ozzA4 LYS 28 HG2 0.07 0.15 0.07 -0.04 1.46 1.70 1ozzA4 LYS 28 HG3 0.05 -0.05 -0.01 -0.04 1.46 1.41 1ozzA4 LYS 28 HD2 0.03 0.01 -0.05 -0.04 1.69 1.63 1ozzA4 LYS 28 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 1ozzA4 LYS 28 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1ozzA4 LYS 28 HE3 0.03 -0.01 0.04 -0.04 2.99 3.01 1ozzA4 GLY 29 H 0.12 0.17 -0.04 -0.55 8.43 8.13 1ozzA4 GLY 29 HA2 0.05 0.28 0.46 -0.51 4.01 4.29 1ozzA4 GLY 29 HA3 0.06 0.00 0.38 -0.51 4.01 3.94 1ozzA4 GLY 30 H 0.04 0.27 0.23 -0.55 8.43 8.43 1ozzA4 GLY 30 HA2 -0.05 0.15 0.73 -0.51 4.01 4.33 1ozzA4 GLY 30 HA3 -0.06 0.02 0.07 -0.51 4.01 3.54 1ozzA4 HIS 31 H -0.28 0.70 0.16 -0.55 8.41 8.44 1ozzA4 HIS 31 HA 0.03 0.11 0.88 -0.75 4.63 4.90 1ozzA4 HIS 31 HB2 0.05 0.08 0.00 -0.04 3.26 3.35 1ozzA4 HIS 31 HB3 0.04 0.02 -0.13 -0.04 3.20 3.09 1ozzA4 HIS 31 HD2 0.05 -0.08 -0.13 -0.04 6.97 6.76 1ozzA4 HIS 31 HE1 -0.07 -0.02 -0.07 -0.04 7.75 7.54 1ozzA4 CYS 32 H 0.10 0.15 0.14 -0.55 8.50 8.34 1ozzA4 CYS 32 HA 0.05 0.11 0.60 -0.75 4.58 4.59 1ozzA4 CYS 32 HB2 0.06 -0.01 0.11 -0.04 2.97 3.08 1ozzA4 CYS 32 HB3 0.02 0.26 -0.07 -0.04 2.97 3.13 1ozzA4 GLY 33 H 0.19 0.94 0.16 -0.55 8.43 9.17 1ozzA4 GLY 33 HA2 0.14 0.10 0.48 -0.51 4.01 4.22 1ozzA4 GLY 33 HA3 0.23 -0.01 0.33 -0.51 4.01 4.06 1ozzA4 SER 34 H 0.16 0.14 0.12 -0.55 8.46 8.34 1ozzA4 SER 34 HA 0.17 0.07 0.33 -0.75 4.49 4.31 1ozzA4 SER 34 HB2 0.32 0.18 0.11 -0.04 3.95 4.52 1ozzA4 SER 34 HB3 0.30 -0.11 0.24 -0.04 3.93 4.33 1ozzA4 PHE 35 H 0.30 0.14 0.20 -0.55 8.34 8.43 1ozzA4 PHE 35 HA 0.06 0.04 0.47 -0.75 4.62 4.44 1ozzA4 PHE 35 HB2 0.06 0.04 0.15 -0.04 3.15 3.35 1ozzA4 PHE 35 HB3 0.06 -0.01 0.19 -0.04 3.06 3.26 1ozzA4 PHE 35 HD2 0.03 -0.02 0.03 -0.04 7.28 7.28 1ozzA4 PHE 35 HE2 0.03 0.02 -0.01 -0.04 7.38 7.37 1ozzA4 PHE 35 HZ 0.02 0.02 -0.02 -0.04 7.32 7.31 1ozzA4 ALA 36 H -0.10 0.17 0.22 -0.55 8.40 8.15 1ozzA4 ALA 36 HA -0.17 0.06 0.31 -0.75 4.34 3.79 1ozzA4 ALA 36 HB3 -0.62 0.00 0.01 -0.04 1.41 0.76 1ozzA4 ASN 37 H 0.01 0.30 -0.68 -0.55 8.53 7.62 1ozzA4 ASN 37 HA 0.08 0.02 -0.07 -0.75 4.76 4.03 1ozzA4 ASN 37 HB2 0.06 0.04 -0.11 -0.04 2.88 2.83 1ozzA4 ASN 37 HB3 0.05 -0.03 -0.10 -0.04 2.79 2.67 1ozzA4 ASN 37 HD21 0.07 -0.04 0.01 -0.04 7.03 7.02 1ozzA4 ASN 37 HD22 0.08 -0.03 -0.06 -0.04 7.74 7.69 1ozzA4 VAL 38 H -0.01 0.46 -0.46 -0.55 8.24 7.68 1ozzA4 VAL 38 HA -0.01 0.02 0.73 -0.75 4.13 4.12 1ozzA4 VAL 38 HB -0.01 -0.15 0.04 -0.04 2.12 1.96 1ozzA4 VAL 38 HG13 -0.07 0.08 -0.04 -0.04 0.97 0.90 1ozzA4 VAL 38 HG23 0.02 0.06 0.02 -0.04 0.95 1.01 1ozzA4 ASN 39 H 0.05 0.21 0.08 -0.55 8.53 8.33 1ozzA4 ASN 39 HA -0.16 0.19 0.60 -0.75 4.76 4.64 1ozzA4 ASN 39 HB2 0.21 -0.02 0.02 -0.04 2.88 3.04 1ozzA4 ASN 39 HB3 -0.34 0.05 -0.05 -0.04 2.79 2.41 1ozzA4 ASN 39 HD21 -0.16 0.05 -0.01 -0.04 7.03 6.87 1ozzA4 ASN 39 HD22 0.03 -0.01 0.01 -0.04 7.74 7.74 1ozzA4 CYS 40 H -0.29 0.51 0.31 -0.55 8.50 8.48 1ozzA4 CYS 40 HA -0.09 0.20 0.86 -0.75 4.58 4.79 1ozzA4 CYS 40 HB2 -0.15 0.01 -0.11 -0.04 2.97 2.69 1ozzA4 CYS 40 HB3 -0.22 -0.06 -0.03 -0.04 2.97 2.62 1ozzA4 TRP 41 H -0.10 0.82 0.24 -0.55 7.97 8.38 1ozzA4 TRP 41 HA -0.23 0.20 0.73 -0.75 4.62 4.56 1ozzA4 TRP 41 HB2 -0.65 0.01 0.04 -0.04 3.23 2.59 1ozzA4 TRP 41 HB3 -0.20 0.03 -0.20 -0.04 3.23 2.83 1ozzA4 TRP 41 HD1 -0.05 0.10 -0.14 -0.04 7.22 7.09 1ozzA4 TRP 41 HE1 0.02 -0.08 -0.21 -0.04 10.20 9.89 1ozzA4 TRP 41 HE3 -0.06 0.03 -0.53 -0.04 7.59 6.99 1ozzA4 TRP 41 HZ2 0.01 -0.05 -0.06 -0.04 7.44 7.30 1ozzA4 TRP 41 HZ3 -0.02 0.10 -0.03 -0.04 7.13 7.14 1ozzA4 TRP 41 HH2 -0.00 0.00 -0.03 -0.04 7.19 7.12 1ozzA4 CYS 42 H -0.20 0.85 0.25 -0.55 8.50 8.86 1ozzA4 CYS 42 HA -0.16 0.03 0.75 -0.75 4.58 4.45 1ozzA4 CYS 42 HB2 -0.87 -0.03 0.18 -0.04 2.97 2.21 1ozzA4 CYS 42 HB3 -0.67 0.10 0.04 -0.04 2.97 2.39 1ozzA4 GLU 43 H 0.04 0.50 0.05 -0.55 8.60 8.65 1ozzA4 GLU 43 HA 0.16 0.04 0.41 -0.75 4.29 4.14 1ozzA4 GLU 43 HB2 0.12 -0.23 0.10 -0.04 2.09 2.04 1ozzA4 GLU 43 HB3 0.12 0.04 -0.03 -0.04 1.99 2.08 1ozzA4 GLU 43 HG2 0.27 0.05 -0.10 -0.04 2.34 2.53 1ozzA4 GLU 43 HG3 0.18 -0.05 -0.32 -0.04 2.34 2.11 1ozzA4 THR 44 H 0.14 0.17 0.14 -0.55 8.28 8.18 1ozzA4 THR 44 HA 0.24 0.21 0.61 -0.75 4.39 4.69 1ozzA4 THR 44 HB 0.11 -0.01 0.07 -0.04 4.32 4.45 1ozzA4 THR 44 HG23 0.27 0.03 -0.11 -0.04 1.22 1.36