============================================================================= 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 -5.945 12.765 -1.430 -99.200 -91.000 TRP6 9 1.020 -6.653 14.975 -1.016 -99.200 -91.000 TYR 14 0.840 -5.037 8.228 -1.027 -99.200 -91.000 TYR 27 0.840 1.271 -8.857 -2.922 -99.200 -91.000 HIS 31 0.900 5.089 -2.568 5.728 -99.200 -91.000 PHE 35 1.000 10.499 12.036 4.133 -99.200 -91.000 TRP 41 1.040 7.305 -0.119 0.806 -99.200 -91.000 TRP6 41 1.020 8.591 -0.663 -1.094 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ozzA8 ASP 1 HA 0.19 -0.00 0.21 -0.75 4.63 4.27 1ozzA8 ASP 1 HB2 -0.02 -0.05 -0.09 -0.04 2.71 2.51 1ozzA8 ASP 1 HB3 0.34 -0.02 -0.19 -0.04 2.70 2.79 1ozzA8 LYS 2 H 0.19 0.41 0.12 -0.55 8.42 8.59 1ozzA8 LYS 2 HA 0.24 0.19 0.98 -0.75 4.32 4.97 1ozzA8 LYS 2 HB2 0.20 0.04 -0.06 -0.04 1.87 2.01 1ozzA8 LYS 2 HB3 -0.13 -0.03 0.06 -0.04 1.79 1.65 1ozzA8 LYS 2 HG2 0.10 0.02 -0.09 -0.04 1.46 1.45 1ozzA8 LYS 2 HG3 -0.08 0.03 -0.38 -0.04 1.46 0.99 1ozzA8 LYS 2 HD2 0.08 -0.07 0.12 -0.04 1.69 1.78 1ozzA8 LYS 2 HD3 0.12 0.00 -0.00 -0.04 1.68 1.75 1ozzA8 LYS 2 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 1ozzA8 LYS 2 HE3 -0.01 0.15 0.00 -0.04 2.99 3.09 1ozzA8 LEU 3 H -0.10 0.20 0.13 -0.55 8.37 8.06 1ozzA8 LEU 3 HA -0.65 0.22 0.80 -0.75 4.35 3.96 1ozzA8 LEU 3 HB2 -1.77 -0.02 0.04 -0.04 1.64 -0.16 1ozzA8 LEU 3 HB3 -0.48 0.01 0.17 -0.04 1.64 1.30 1ozzA8 LEU 3 HG -0.44 0.00 -0.10 -0.04 1.64 1.06 1ozzA8 LEU 3 HD13 -1.10 -0.01 -0.00 -0.04 0.93 -0.22 1ozzA8 LEU 3 HD23 -0.35 -0.01 -0.02 -0.04 0.89 0.47 1ozzA8 ILE 4 H -0.31 0.24 0.26 -0.55 8.25 7.89 1ozzA8 ILE 4 HA -0.15 0.22 0.87 -0.75 4.18 4.36 1ozzA8 ILE 4 HB -0.13 0.00 0.03 -0.04 1.89 1.75 1ozzA8 ILE 4 HG12 -0.20 -0.01 -0.10 -0.04 1.49 1.14 1ozzA8 ILE 4 HG13 -0.23 0.01 0.07 -0.04 1.21 1.02 1ozzA8 ILE 4 HG23 -0.23 0.02 -0.15 -0.04 0.93 0.52 1ozzA8 ILE 4 HD13 -0.14 0.00 -0.29 -0.04 0.88 0.42 1ozzA8 GLY 5 H -0.25 0.07 0.09 -0.55 8.43 7.79 1ozzA8 GLY 5 HA2 -0.11 0.07 0.37 -0.51 4.01 3.83 1ozzA8 GLY 5 HA3 -0.10 0.23 0.50 -0.51 4.01 4.13 1ozzA8 SER 6 H -0.04 0.78 0.18 -0.55 8.46 8.84 1ozzA8 SER 6 HA -0.07 0.08 1.09 -0.75 4.49 4.84 1ozzA8 SER 6 HB2 -0.01 0.07 -0.20 -0.04 3.95 3.76 1ozzA8 SER 6 HB3 0.09 0.03 -0.20 -0.04 3.93 3.81 1ozzA8 CYS 7 H 0.00 0.80 0.35 -0.55 8.50 9.11 1ozzA8 CYS 7 HA 0.01 0.16 0.68 -0.75 4.58 4.68 1ozzA8 CYS 7 HB2 -0.01 -0.18 -0.15 -0.04 2.97 2.59 1ozzA8 CYS 7 HB3 0.04 0.35 0.05 -0.04 2.97 3.36 1ozzA8 VAL 8 H 0.10 0.17 0.14 -0.55 8.24 8.10 1ozzA8 VAL 8 HA 0.15 0.11 0.66 -0.75 4.13 4.30 1ozzA8 VAL 8 HB 0.04 0.07 0.10 -0.04 2.12 2.29 1ozzA8 VAL 8 HG13 0.03 -0.03 0.03 -0.04 0.97 0.97 1ozzA8 VAL 8 HG23 0.03 0.04 -0.03 -0.04 0.95 0.95 1ozzA8 TRP 9 H 0.17 0.15 0.16 -0.55 7.97 7.90 1ozzA8 TRP 9 HA -1.06 0.03 0.43 -0.75 4.62 3.26 1ozzA8 TRP 9 HB2 -0.47 0.03 0.11 -0.04 3.23 2.87 1ozzA8 TRP 9 HB3 -0.23 0.01 0.13 -0.04 3.23 3.09 1ozzA8 TRP 9 HD1 -1.32 -0.02 0.01 -0.04 7.22 5.85 1ozzA8 TRP 9 HE1 -0.15 0.01 -0.02 -0.04 10.20 10.00 1ozzA8 TRP 9 HE3 -0.11 -0.00 -0.02 -0.04 7.59 7.41 1ozzA8 TRP 9 HZ2 -0.06 0.00 -0.02 -0.04 7.44 7.32 1ozzA8 TRP 9 HZ3 -0.06 0.00 -0.02 -0.04 7.13 7.02 1ozzA8 TRP 9 HH2 -0.05 0.00 -0.02 -0.04 7.19 7.09 1ozzA8 GLY 10 H -0.49 0.18 0.12 -0.55 8.43 7.69 1ozzA8 GLY 10 HA2 -0.63 -0.01 0.33 -0.51 4.01 3.20 1ozzA8 GLY 10 HA3 -0.38 0.21 0.85 -0.51 4.01 4.17 1ozzA8 ALA 11 H -0.09 0.28 -0.24 -0.55 8.40 7.81 1ozzA8 ALA 11 HA -0.06 0.07 0.52 -0.75 4.34 4.12 1ozzA8 ALA 11 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 1ozzA8 VAL 12 H -0.03 0.09 0.12 -0.55 8.24 7.87 1ozzA8 VAL 12 HA -0.00 0.02 0.42 -0.75 4.13 3.82 1ozzA8 VAL 12 HB -0.02 0.02 0.12 -0.04 2.12 2.20 1ozzA8 VAL 12 HG13 -0.03 -0.00 -0.01 -0.04 0.97 0.90 1ozzA8 VAL 12 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 1ozzA8 ASN 13 H 0.02 0.11 0.19 -0.55 8.53 8.30 1ozzA8 ASN 13 HA 0.01 0.05 0.35 -0.75 4.76 4.42 1ozzA8 ASN 13 HB2 -0.04 0.14 -0.09 -0.04 2.88 2.85 1ozzA8 ASN 13 HB3 -0.05 0.05 0.37 -0.04 2.79 3.12 1ozzA8 ASN 13 HD21 -0.05 0.17 0.14 -0.04 7.03 7.24 1ozzA8 ASN 13 HD22 -0.03 -0.04 0.04 -0.04 7.74 7.66 1ozzA8 TYR 14 H 0.16 0.02 -0.01 -0.55 8.29 7.91 1ozzA8 TYR 14 HA 0.02 0.26 0.41 -0.75 4.56 4.49 1ozzA8 TYR 14 HB2 0.08 0.14 0.04 -0.04 3.06 3.28 1ozzA8 TYR 14 HB3 0.10 -0.08 0.08 -0.04 2.98 3.05 1ozzA8 TYR 14 HD2 0.15 0.10 -0.34 -0.04 7.15 7.01 1ozzA8 TYR 14 HE2 0.04 0.18 -0.17 -0.04 6.85 6.86 1ozzA8 THR 15 H -0.37 0.69 0.20 -0.55 8.28 8.25 1ozzA8 THR 15 HA -0.42 0.04 0.69 -0.75 4.39 3.95 1ozzA8 THR 15 HB -0.15 0.16 -0.24 -0.04 4.32 4.05 1ozzA8 THR 15 HG23 -0.14 0.05 -0.07 -0.04 1.22 1.02 1ozzA8 SER 16 H -0.53 0.18 0.06 -0.55 8.46 7.63 1ozzA8 SER 16 HA -0.19 0.24 0.63 -0.75 4.49 4.42 1ozzA8 SER 16 HB2 -0.08 0.05 0.09 -0.04 3.95 3.96 1ozzA8 SER 16 HB3 -0.13 -0.03 0.12 -0.04 3.93 3.85 1ozzA8 ASN 17 H -0.15 0.10 -0.08 -0.55 8.53 7.86 1ozzA8 ASN 17 HA -0.06 0.21 0.72 -0.75 4.76 4.88 1ozzA8 ASN 17 HB2 -0.04 -0.05 0.19 -0.04 2.88 2.93 1ozzA8 ASN 17 HB3 -0.05 0.08 0.06 -0.04 2.79 2.85 1ozzA8 ASN 17 HD21 -0.05 0.03 0.02 -0.04 7.03 6.99 1ozzA8 ASN 17 HD22 -0.05 0.06 0.01 -0.04 7.74 7.72 1ozzA8 CYS 18 H -0.10 0.47 -0.91 -0.55 8.50 7.41 1ozzA8 CYS 18 HA -0.09 0.06 0.19 -0.75 4.58 3.99 1ozzA8 CYS 18 HB2 -0.11 0.29 -0.06 -0.04 2.97 3.04 1ozzA8 CYS 18 HB3 -0.06 0.01 -0.10 -0.04 2.97 2.77 1ozzA8 ASN 19 H -0.03 0.15 -0.32 -0.55 8.53 7.78 1ozzA8 ASN 19 HA 0.01 0.07 0.34 -0.75 4.76 4.42 1ozzA8 ASN 19 HB2 0.01 0.08 0.12 -0.04 2.88 3.05 1ozzA8 ASN 19 HB3 -0.00 -0.07 0.08 -0.04 2.79 2.75 1ozzA8 ASN 19 HD21 0.03 0.05 0.09 -0.04 7.03 7.16 1ozzA8 ASN 19 HD22 0.03 0.03 0.05 -0.04 7.74 7.80 1ozzA8 ALA 20 H -0.02 0.11 -0.22 -0.55 8.40 7.72 1ozzA8 ALA 20 HA 0.00 0.11 0.43 -0.75 4.34 4.14 1ozzA8 ALA 20 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1ozzA8 GLU 21 H -0.04 0.46 -0.22 -0.55 8.60 8.26 1ozzA8 GLU 21 HA -0.02 0.03 0.30 -0.75 4.29 3.84 1ozzA8 GLU 21 HB2 -0.07 -0.03 -0.07 -0.04 2.09 1.89 1ozzA8 GLU 21 HB3 -0.07 0.05 0.09 -0.04 1.99 2.02 1ozzA8 GLU 21 HG2 -0.09 -0.01 -0.15 -0.04 2.34 2.05 1ozzA8 GLU 21 HG3 -0.06 0.04 -0.30 -0.04 2.34 1.97 1ozzA8 CYS 22 H -0.04 0.67 -0.26 -0.55 8.50 8.32 1ozzA8 CYS 22 HA -0.08 0.04 0.33 -0.75 4.58 4.11 1ozzA8 CYS 22 HB2 -0.00 0.04 -0.26 -0.04 2.97 2.70 1ozzA8 CYS 22 HB3 -0.04 0.07 -0.08 -0.04 2.97 2.88 1ozzA8 LYS 23 H 0.03 0.30 -0.31 -0.55 8.42 7.88 1ozzA8 LYS 23 HA 0.09 0.49 0.41 -0.75 4.32 4.56 1ozzA8 LYS 23 HB2 0.03 0.03 0.18 -0.04 1.87 2.07 1ozzA8 LYS 23 HB3 0.03 -0.05 0.03 -0.04 1.79 1.77 1ozzA8 LYS 23 HG2 0.05 0.24 -0.03 -0.04 1.46 1.67 1ozzA8 LYS 23 HG3 0.04 0.07 0.05 -0.04 1.46 1.59 1ozzA8 LYS 23 HD2 0.02 -0.12 -0.05 -0.04 1.69 1.49 1ozzA8 LYS 23 HD3 0.02 -0.03 0.02 -0.04 1.68 1.66 1ozzA8 LYS 23 HE2 0.03 -0.10 0.04 -0.04 2.99 2.92 1ozzA8 LYS 23 HE3 0.02 -0.09 0.01 -0.04 2.99 2.88 1ozzA8 ARG 24 H 0.03 0.60 -0.20 -0.55 8.46 8.34 1ozzA8 ARG 24 HA 0.03 0.01 0.41 -0.75 4.34 4.03 1ozzA8 ARG 24 HB2 0.01 0.17 0.11 -0.04 1.90 2.15 1ozzA8 ARG 24 HB3 0.01 -0.06 0.03 -0.04 1.80 1.74 1ozzA8 ARG 24 HG2 0.01 -0.06 0.01 -0.04 1.67 1.59 1ozzA8 ARG 24 HG3 0.01 0.27 0.02 -0.04 1.67 1.93 1ozzA8 ARG 24 HD2 -0.01 -0.03 -0.12 -0.04 3.22 3.02 1ozzA8 ARG 24 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.11 1ozzA8 ARG 25 H 0.08 0.35 -0.41 -0.55 8.46 7.93 1ozzA8 ARG 25 HA 0.08 0.04 0.51 -0.75 4.34 4.22 1ozzA8 ARG 25 HB2 0.19 0.09 0.11 -0.04 1.90 2.25 1ozzA8 ARG 25 HB3 0.23 -0.06 0.14 -0.04 1.80 2.08 1ozzA8 ARG 25 HG2 0.04 -0.05 -0.00 -0.04 1.67 1.61 1ozzA8 ARG 25 HG3 0.03 0.14 0.01 -0.04 1.67 1.81 1ozzA8 ARG 25 HD2 -0.08 -0.04 -0.14 -0.04 3.22 2.91 1ozzA8 ARG 25 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1ozzA8 GLY 26 H 0.08 0.33 -0.83 -0.55 8.43 7.47 1ozzA8 GLY 26 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 1ozzA8 GLY 26 HA3 -0.04 0.02 0.54 -0.51 4.01 4.01 1ozzA8 TYR 27 H 0.21 0.36 0.02 -0.55 8.29 8.34 1ozzA8 TYR 27 HA 0.02 0.19 0.91 -0.75 4.56 4.93 1ozzA8 TYR 27 HB2 0.02 0.05 -0.17 -0.04 3.06 2.91 1ozzA8 TYR 27 HB3 0.03 -0.01 0.01 -0.04 2.98 2.98 1ozzA8 TYR 27 HD2 0.03 0.13 -0.29 -0.04 7.15 6.98 1ozzA8 TYR 27 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.74 1ozzA8 LYS 28 H 0.13 0.29 0.15 -0.55 8.42 8.44 1ozzA8 LYS 28 HA 0.06 0.07 0.38 -0.75 4.32 4.07 1ozzA8 LYS 28 HB2 0.09 -0.05 0.07 -0.04 1.87 1.94 1ozzA8 LYS 28 HB3 0.06 -0.04 0.01 -0.04 1.79 1.77 1ozzA8 LYS 28 HG2 0.04 0.08 0.07 -0.04 1.46 1.61 1ozzA8 LYS 28 HG3 0.04 -0.03 -0.01 -0.04 1.46 1.42 1ozzA8 LYS 28 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 1ozzA8 LYS 28 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1ozzA8 LYS 28 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1ozzA8 LYS 28 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1ozzA8 GLY 29 H 0.15 0.20 -0.07 -0.55 8.43 8.16 1ozzA8 GLY 29 HA2 0.07 0.21 0.38 -0.51 4.01 4.15 1ozzA8 GLY 29 HA3 0.08 0.01 0.35 -0.51 4.01 3.94 1ozzA8 GLY 30 H 0.07 0.28 0.19 -0.55 8.43 8.43 1ozzA8 GLY 30 HA2 0.05 0.09 0.73 -0.51 4.01 4.36 1ozzA8 GLY 30 HA3 -0.01 0.06 0.14 -0.51 4.01 3.70 1ozzA8 HIS 31 H -0.14 0.86 0.19 -0.55 8.41 8.78 1ozzA8 HIS 31 HA 0.04 0.11 0.85 -0.75 4.63 4.88 1ozzA8 HIS 31 HB2 0.06 0.07 -0.01 -0.04 3.26 3.34 1ozzA8 HIS 31 HB3 0.05 0.01 -0.17 -0.04 3.20 3.04 1ozzA8 HIS 31 HD2 0.08 -0.08 -0.13 -0.04 6.97 6.79 1ozzA8 HIS 31 HE1 -0.02 -0.03 -0.08 -0.04 7.75 7.57 1ozzA8 CYS 32 H 0.10 0.15 0.13 -0.55 8.50 8.34 1ozzA8 CYS 32 HA 0.04 0.05 0.61 -0.75 4.58 4.53 1ozzA8 CYS 32 HB2 0.06 -0.04 0.15 -0.04 2.97 3.10 1ozzA8 CYS 32 HB3 0.05 0.30 -0.01 -0.04 2.97 3.26 1ozzA8 GLY 33 H 0.21 0.88 0.28 -0.55 8.43 9.25 1ozzA8 GLY 33 HA2 0.15 0.14 0.65 -0.51 4.01 4.45 1ozzA8 GLY 33 HA3 0.25 -0.02 0.33 -0.51 4.01 4.07 1ozzA8 SER 34 H 0.15 0.14 0.13 -0.55 8.46 8.34 1ozzA8 SER 34 HA 0.15 0.08 0.33 -0.75 4.49 4.30 1ozzA8 SER 34 HB2 0.28 0.12 0.19 -0.04 3.95 4.50 1ozzA8 SER 34 HB3 0.27 -0.08 0.24 -0.04 3.93 4.32 1ozzA8 PHE 35 H 0.28 0.14 0.18 -0.55 8.34 8.39 1ozzA8 PHE 35 HA 0.05 0.07 0.56 -0.75 4.62 4.55 1ozzA8 PHE 35 HB2 0.05 0.03 0.12 -0.04 3.15 3.31 1ozzA8 PHE 35 HB3 0.05 -0.00 0.17 -0.04 3.06 3.25 1ozzA8 PHE 35 HD2 0.03 -0.01 0.02 -0.04 7.28 7.27 1ozzA8 PHE 35 HE2 0.02 0.02 -0.01 -0.04 7.38 7.36 1ozzA8 PHE 35 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 1ozzA8 ALA 36 H -0.19 0.18 0.19 -0.55 8.40 8.03 1ozzA8 ALA 36 HA -0.21 0.05 0.29 -0.75 4.34 3.72 1ozzA8 ALA 36 HB3 -0.62 0.01 -0.02 -0.04 1.41 0.74 1ozzA8 ASN 37 H -0.00 0.18 -0.56 -0.55 8.53 7.60 1ozzA8 ASN 37 HA 0.08 0.19 0.01 -0.75 4.76 4.29 1ozzA8 ASN 37 HB2 0.05 -0.07 -0.09 -0.04 2.88 2.74 1ozzA8 ASN 37 HB3 0.04 -0.00 -0.15 -0.04 2.79 2.64 1ozzA8 ASN 37 HD21 0.04 -0.07 0.01 -0.04 7.03 6.96 1ozzA8 ASN 37 HD22 0.02 -0.02 -0.08 -0.04 7.74 7.63 1ozzA8 VAL 38 H 0.02 0.38 -0.51 -0.55 8.24 7.58 1ozzA8 VAL 38 HA 0.03 0.03 0.54 -0.75 4.13 3.98 1ozzA8 VAL 38 HB 0.03 -0.10 0.07 -0.04 2.12 2.08 1ozzA8 VAL 38 HG13 -0.03 0.03 0.00 -0.04 0.97 0.93 1ozzA8 VAL 38 HG23 0.10 0.09 0.06 -0.04 0.95 1.16 1ozzA8 ASN 39 H 0.10 0.25 -0.03 -0.55 8.53 8.30 1ozzA8 ASN 39 HA -0.13 0.16 0.83 -0.75 4.76 4.87 1ozzA8 ASN 39 HB2 0.29 -0.05 -0.00 -0.04 2.88 3.07 1ozzA8 ASN 39 HB3 -0.43 0.07 -0.11 -0.04 2.79 2.27 1ozzA8 ASN 39 HD21 0.24 -0.10 0.04 -0.04 7.03 7.17 1ozzA8 ASN 39 HD22 0.12 0.04 0.00 -0.04 7.74 7.86 1ozzA8 CYS 40 H -0.27 0.30 0.10 -0.55 8.50 8.08 1ozzA8 CYS 40 HA -0.08 0.15 0.82 -0.75 4.58 4.71 1ozzA8 CYS 40 HB2 -0.09 0.04 -0.17 -0.04 2.97 2.70 1ozzA8 CYS 40 HB3 -0.18 -0.03 -0.10 -0.04 2.97 2.61 1ozzA8 TRP 41 H -0.10 0.78 0.22 -0.55 7.97 8.33 1ozzA8 TRP 41 HA -0.18 0.23 0.81 -0.75 4.62 4.74 1ozzA8 TRP 41 HB2 -0.59 0.01 0.03 -0.04 3.23 2.63 1ozzA8 TRP 41 HB3 -0.15 0.04 -0.20 -0.04 3.23 2.88 1ozzA8 TRP 41 HD1 -0.12 0.06 -0.15 -0.04 7.22 6.97 1ozzA8 TRP 41 HE1 -0.00 -0.08 -0.20 -0.04 10.20 9.88 1ozzA8 TRP 41 HE3 -0.04 -0.01 -0.71 -0.04 7.59 6.79 1ozzA8 TRP 41 HZ2 0.01 -0.05 -0.06 -0.04 7.44 7.30 1ozzA8 TRP 41 HZ3 -0.00 0.11 -0.02 -0.04 7.13 7.17 1ozzA8 TRP 41 HH2 0.00 0.00 -0.03 -0.04 7.19 7.13 1ozzA8 CYS 42 H -0.09 0.82 0.28 -0.55 8.50 8.96 1ozzA8 CYS 42 HA -0.05 -0.02 0.77 -0.75 4.58 4.53 1ozzA8 CYS 42 HB2 -0.56 -0.02 0.14 -0.04 2.97 2.48 1ozzA8 CYS 42 HB3 -0.43 0.13 0.05 -0.04 2.97 2.68 1ozzA8 GLU 43 H 0.12 0.48 -0.03 -0.55 8.60 8.63 1ozzA8 GLU 43 HA 0.20 0.02 0.36 -0.75 4.29 4.12 1ozzA8 GLU 43 HB2 0.14 -0.17 0.05 -0.04 2.09 2.07 1ozzA8 GLU 43 HB3 0.12 0.04 -0.06 -0.04 1.99 2.05 1ozzA8 GLU 43 HG2 0.24 -0.03 -0.21 -0.04 2.34 2.31 1ozzA8 GLU 43 HG3 0.11 0.02 -0.13 -0.04 2.34 2.30 1ozzA8 THR 44 H 0.16 0.14 0.13 -0.55 8.28 8.16 1ozzA8 THR 44 HA 0.22 0.22 0.57 -0.75 4.39 4.64 1ozzA8 THR 44 HB 0.10 0.00 0.06 -0.04 4.32 4.45 1ozzA8 THR 44 HG23 0.25 -0.00 -0.09 -0.04 1.22 1.34