============================================================================= 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 -3.263 13.943 2.125 -99.200 -91.000 TRP6 9 1.020 -2.133 15.925 1.523 -99.200 -91.000 TYR 14 0.840 -4.881 8.209 -0.859 -99.200 -91.000 TYR 27 0.840 0.925 -8.670 -2.968 -99.200 -91.000 HIS 31 0.900 5.232 -2.855 5.491 -99.200 -91.000 PHE 35 1.000 10.910 12.164 4.119 -99.200 -91.000 TRP 41 1.040 7.171 -0.059 0.717 -99.200 -91.000 TRP6 41 1.020 8.847 -0.722 -0.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ozzA9 ASP 1 HA 0.20 -0.14 0.26 -0.75 4.63 4.20 1ozzA9 ASP 1 HB2 0.24 -0.06 -0.06 -0.04 2.71 2.79 1ozzA9 ASP 1 HB3 0.28 0.16 -0.26 -0.04 2.70 2.83 1ozzA9 LYS 2 H 0.15 0.20 0.08 -0.55 8.42 8.30 1ozzA9 LYS 2 HA 0.12 0.12 0.73 -0.75 4.32 4.53 1ozzA9 LYS 2 HB2 0.05 -0.01 0.09 -0.04 1.87 1.97 1ozzA9 LYS 2 HB3 0.00 0.06 -0.03 -0.04 1.79 1.78 1ozzA9 LYS 2 HG2 0.12 0.02 -0.00 -0.04 1.46 1.56 1ozzA9 LYS 2 HG3 0.21 -0.02 -0.03 -0.04 1.46 1.58 1ozzA9 LYS 2 HD2 0.38 0.02 -0.01 -0.04 1.69 2.04 1ozzA9 LYS 2 HD3 0.17 0.01 -0.01 -0.04 1.68 1.81 1ozzA9 LYS 2 HE2 0.09 0.00 -0.01 -0.04 2.99 3.04 1ozzA9 LYS 2 HE3 0.09 -0.01 -0.01 -0.04 2.99 3.02 1ozzA9 LEU 3 H -0.19 0.17 0.19 -0.55 8.37 8.00 1ozzA9 LEU 3 HA -0.57 0.10 0.80 -0.75 4.35 3.92 1ozzA9 LEU 3 HB2 -1.63 0.02 0.05 -0.04 1.64 0.04 1ozzA9 LEU 3 HB3 -0.54 0.00 0.14 -0.04 1.64 1.20 1ozzA9 LEU 3 HG -0.49 -0.02 -0.19 -0.04 1.64 0.90 1ozzA9 LEU 3 HD13 -1.36 0.09 -0.07 -0.04 0.93 -0.46 1ozzA9 LEU 3 HD23 -0.46 -0.01 -0.06 -0.04 0.89 0.31 1ozzA9 ILE 4 H -0.32 0.28 0.31 -0.55 8.25 7.98 1ozzA9 ILE 4 HA -0.16 0.21 0.88 -0.75 4.18 4.36 1ozzA9 ILE 4 HB -0.12 -0.00 0.00 -0.04 1.89 1.73 1ozzA9 ILE 4 HG12 -0.21 0.02 0.02 -0.04 1.49 1.28 1ozzA9 ILE 4 HG13 -0.15 0.01 -0.10 -0.04 1.21 0.93 1ozzA9 ILE 4 HG23 -0.22 0.00 -0.16 -0.04 0.93 0.51 1ozzA9 ILE 4 HD13 -0.11 -0.01 -0.14 -0.04 0.88 0.57 1ozzA9 GLY 5 H -0.25 0.15 0.20 -0.55 8.43 7.99 1ozzA9 GLY 5 HA2 -0.13 0.05 0.33 -0.51 4.01 3.74 1ozzA9 GLY 5 HA3 -0.09 0.27 0.61 -0.51 4.01 4.30 1ozzA9 SER 6 H -0.02 0.74 0.26 -0.55 8.46 8.90 1ozzA9 SER 6 HA -0.06 -0.06 1.16 -0.75 4.49 4.77 1ozzA9 SER 6 HB2 -0.02 0.09 -0.10 -0.04 3.95 3.87 1ozzA9 SER 6 HB3 -0.07 0.10 -0.07 -0.04 3.93 3.85 1ozzA9 CYS 7 H 0.01 0.60 0.18 -0.55 8.50 8.74 1ozzA9 CYS 7 HA 0.26 0.16 0.66 -0.75 4.58 4.90 1ozzA9 CYS 7 HB2 0.10 -0.01 0.24 -0.04 2.97 3.26 1ozzA9 CYS 7 HB3 0.05 -0.10 0.03 -0.04 2.97 2.91 1ozzA9 VAL 8 H -0.05 0.15 -0.57 -0.55 8.24 7.22 1ozzA9 VAL 8 HA -0.33 0.16 0.92 -0.75 4.13 4.12 1ozzA9 VAL 8 HB -0.25 0.11 -0.04 -0.04 2.12 1.89 1ozzA9 VAL 8 HG13 -0.27 -0.03 -0.03 -0.04 0.97 0.59 1ozzA9 VAL 8 HG23 -0.80 -0.01 0.05 -0.04 0.95 0.15 1ozzA9 TRP 9 H -0.67 0.14 0.12 -0.55 7.97 7.01 1ozzA9 TRP 9 HA -0.93 0.07 0.42 -0.75 4.62 3.42 1ozzA9 TRP 9 HB2 -0.17 0.02 0.04 -0.04 3.23 3.08 1ozzA9 TRP 9 HB3 -0.29 0.02 0.09 -0.04 3.23 3.01 1ozzA9 TRP 9 HD1 -0.11 0.03 0.08 -0.04 7.22 7.17 1ozzA9 TRP 9 HE1 -0.06 0.03 0.03 -0.04 10.20 10.17 1ozzA9 TRP 9 HE3 -0.09 0.02 -0.39 -0.04 7.59 7.09 1ozzA9 TRP 9 HZ2 -0.05 0.02 0.00 -0.04 7.44 7.37 1ozzA9 TRP 9 HZ3 -0.04 0.01 -0.06 -0.04 7.13 6.99 1ozzA9 TRP 9 HH2 -0.04 0.01 -0.02 -0.04 7.19 7.10 1ozzA9 GLY 10 H 0.10 0.14 0.10 -0.55 8.43 8.22 1ozzA9 GLY 10 HA2 0.13 -0.00 0.36 -0.51 4.01 3.99 1ozzA9 GLY 10 HA3 0.11 0.14 0.56 -0.51 4.01 4.32 1ozzA9 ALA 11 H -0.19 0.33 -0.82 -0.55 8.40 7.17 1ozzA9 ALA 11 HA -0.06 0.00 0.43 -0.75 4.34 3.96 1ozzA9 ALA 11 HB3 -0.12 0.01 -0.05 -0.04 1.41 1.21 1ozzA9 VAL 12 H -0.02 0.08 0.14 -0.55 8.24 7.90 1ozzA9 VAL 12 HA 0.02 0.02 0.41 -0.75 4.13 3.83 1ozzA9 VAL 12 HB -0.00 0.03 0.14 -0.04 2.12 2.25 1ozzA9 VAL 12 HG13 -0.02 0.01 0.00 -0.04 0.97 0.91 1ozzA9 VAL 12 HG23 -0.00 0.01 0.02 -0.04 0.95 0.93 1ozzA9 ASN 13 H 0.03 0.11 0.18 -0.55 8.53 8.30 1ozzA9 ASN 13 HA 0.01 0.04 0.33 -0.75 4.76 4.38 1ozzA9 ASN 13 HB2 -0.04 0.17 0.11 -0.04 2.88 3.07 1ozzA9 ASN 13 HB3 -0.04 0.09 0.33 -0.04 2.79 3.13 1ozzA9 ASN 13 HD21 -0.05 0.02 -0.17 -0.04 7.03 6.79 1ozzA9 ASN 13 HD22 -0.04 -0.00 -0.06 -0.04 7.74 7.61 1ozzA9 TYR 14 H 0.14 0.03 -0.01 -0.55 8.29 7.89 1ozzA9 TYR 14 HA -0.03 0.34 0.55 -0.75 4.56 4.67 1ozzA9 TYR 14 HB2 0.01 0.28 0.04 -0.04 3.06 3.35 1ozzA9 TYR 14 HB3 0.02 -0.12 0.12 -0.04 2.98 2.97 1ozzA9 TYR 14 HD2 0.03 0.15 -0.10 -0.04 7.15 7.20 1ozzA9 TYR 14 HE2 0.07 0.06 -0.30 -0.04 6.85 6.64 1ozzA9 THR 15 H 0.12 0.86 0.29 -0.55 8.28 9.00 1ozzA9 THR 15 HA -0.22 0.12 0.87 -0.75 4.39 4.41 1ozzA9 THR 15 HB -0.07 0.10 -0.18 -0.04 4.32 4.12 1ozzA9 THR 15 HG23 -0.04 0.02 -0.10 -0.04 1.22 1.06 1ozzA9 SER 16 H -0.52 0.24 -0.05 -0.55 8.46 7.59 1ozzA9 SER 16 HA 0.00 0.18 0.47 -0.75 4.49 4.38 1ozzA9 SER 16 HB2 -0.04 0.05 0.01 -0.04 3.95 3.93 1ozzA9 SER 16 HB3 -0.45 0.05 0.02 -0.04 3.93 3.50 1ozzA9 ASN 17 H -0.12 0.14 -0.10 -0.55 8.53 7.91 1ozzA9 ASN 17 HA -0.02 0.19 0.59 -0.75 4.76 4.77 1ozzA9 ASN 17 HB2 -0.02 -0.03 0.14 -0.04 2.88 2.94 1ozzA9 ASN 17 HB3 -0.03 0.07 0.06 -0.04 2.79 2.85 1ozzA9 ASN 17 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.95 1ozzA9 ASN 17 HD22 -0.03 0.08 -0.04 -0.04 7.74 7.71 1ozzA9 CYS 18 H -0.02 0.63 -0.97 -0.55 8.50 7.60 1ozzA9 CYS 18 HA -0.04 0.05 0.16 -0.75 4.58 3.99 1ozzA9 CYS 18 HB2 -0.02 0.30 -0.06 -0.04 2.97 3.15 1ozzA9 CYS 18 HB3 0.00 0.01 -0.02 -0.04 2.97 2.91 1ozzA9 ASN 19 H 0.01 0.21 -0.17 -0.55 8.53 8.03 1ozzA9 ASN 19 HA 0.02 -0.01 0.31 -0.75 4.76 4.33 1ozzA9 ASN 19 HB2 0.04 0.12 0.15 -0.04 2.88 3.14 1ozzA9 ASN 19 HB3 0.02 -0.02 0.06 -0.04 2.79 2.81 1ozzA9 ASN 19 HD21 0.03 -0.02 -0.08 -0.04 7.03 6.92 1ozzA9 ASN 19 HD22 0.03 0.07 -0.00 -0.04 7.74 7.80 1ozzA9 ALA 20 H 0.01 0.05 -0.36 -0.55 8.40 7.55 1ozzA9 ALA 20 HA 0.02 0.11 0.38 -0.75 4.34 4.09 1ozzA9 ALA 20 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1ozzA9 GLU 21 H -0.01 0.62 -0.13 -0.55 8.60 8.53 1ozzA9 GLU 21 HA -0.00 0.02 0.31 -0.75 4.29 3.86 1ozzA9 GLU 21 HB2 -0.04 -0.03 -0.05 -0.04 2.09 1.94 1ozzA9 GLU 21 HB3 -0.04 0.07 0.07 -0.04 1.99 2.04 1ozzA9 GLU 21 HG2 -0.05 -0.02 -0.13 -0.04 2.34 2.10 1ozzA9 GLU 21 HG3 -0.02 0.03 -0.21 -0.04 2.34 2.09 1ozzA9 CYS 22 H -0.01 0.72 -0.24 -0.55 8.50 8.42 1ozzA9 CYS 22 HA -0.01 0.02 0.32 -0.75 4.58 4.16 1ozzA9 CYS 22 HB2 0.02 -0.00 -0.27 -0.04 2.97 2.68 1ozzA9 CYS 22 HB3 -0.02 0.02 -0.08 -0.04 2.97 2.84 1ozzA9 LYS 23 H 0.05 0.45 -0.27 -0.55 8.42 8.10 1ozzA9 LYS 23 HA 0.09 0.57 0.26 -0.75 4.32 4.49 1ozzA9 LYS 23 HB2 0.04 -0.00 0.14 -0.04 1.87 2.01 1ozzA9 LYS 23 HB3 0.04 -0.05 -0.01 -0.04 1.79 1.73 1ozzA9 LYS 23 HG2 0.06 0.27 -0.19 -0.04 1.46 1.56 1ozzA9 LYS 23 HG3 0.05 0.19 0.04 -0.04 1.46 1.69 1ozzA9 LYS 23 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 1ozzA9 LYS 23 HD3 0.04 -0.05 0.04 -0.04 1.68 1.67 1ozzA9 LYS 23 HE2 0.02 -0.07 -0.06 -0.04 2.99 2.84 1ozzA9 LYS 23 HE3 0.03 -0.06 -0.20 -0.04 2.99 2.72 1ozzA9 ARG 24 H 0.05 0.55 -0.28 -0.55 8.46 8.22 1ozzA9 ARG 24 HA 0.03 0.01 0.42 -0.75 4.34 4.04 1ozzA9 ARG 24 HB2 0.03 0.17 0.13 -0.04 1.90 2.19 1ozzA9 ARG 24 HB3 0.02 -0.07 0.01 -0.04 1.80 1.72 1ozzA9 ARG 24 HG2 0.02 0.19 0.02 -0.04 1.67 1.86 1ozzA9 ARG 24 HG3 0.01 -0.10 -0.05 -0.04 1.67 1.48 1ozzA9 ARG 24 HD2 0.02 0.03 0.00 -0.04 3.22 3.23 1ozzA9 ARG 24 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.11 1ozzA9 ARG 25 H 0.12 0.38 -0.34 -0.55 8.46 8.07 1ozzA9 ARG 25 HA 0.07 0.05 0.52 -0.75 4.34 4.23 1ozzA9 ARG 25 HB2 0.42 0.06 0.16 -0.04 1.90 2.49 1ozzA9 ARG 25 HB3 0.28 -0.07 0.19 -0.04 1.80 2.16 1ozzA9 ARG 25 HG2 0.08 -0.05 -0.01 -0.04 1.67 1.65 1ozzA9 ARG 25 HG3 0.08 0.29 0.06 -0.04 1.67 2.06 1ozzA9 ARG 25 HD2 0.02 -0.05 -0.11 -0.04 3.22 3.04 1ozzA9 ARG 25 HD3 0.10 -0.03 -0.01 -0.04 3.22 3.24 1ozzA9 GLY 26 H 0.05 0.35 -0.94 -0.55 8.43 7.34 1ozzA9 GLY 26 HA2 -0.03 0.00 0.30 -0.51 4.01 3.78 1ozzA9 GLY 26 HA3 -0.12 0.03 0.57 -0.51 4.01 3.99 1ozzA9 TYR 27 H 0.19 0.25 -0.53 -0.55 8.29 7.65 1ozzA9 TYR 27 HA 0.03 0.06 0.45 -0.75 4.56 4.34 1ozzA9 TYR 27 HB2 0.02 -0.05 -0.19 -0.04 3.06 2.80 1ozzA9 TYR 27 HB3 0.04 0.03 0.03 -0.04 2.98 3.04 1ozzA9 TYR 27 HD2 0.03 0.13 -0.10 -0.04 7.15 7.17 1ozzA9 TYR 27 HE2 0.02 -0.04 -0.01 -0.04 6.85 6.77 1ozzA9 LYS 28 H 0.16 0.29 0.19 -0.55 8.42 8.51 1ozzA9 LYS 28 HA 0.06 0.11 0.42 -0.75 4.32 4.16 1ozzA9 LYS 28 HB2 0.10 -0.07 0.09 -0.04 1.87 1.94 1ozzA9 LYS 28 HB3 0.06 -0.04 0.03 -0.04 1.79 1.80 1ozzA9 LYS 28 HG2 0.06 0.07 0.09 -0.04 1.46 1.64 1ozzA9 LYS 28 HG3 0.05 -0.05 0.01 -0.04 1.46 1.43 1ozzA9 LYS 28 HD2 0.03 0.09 0.00 -0.04 1.69 1.77 1ozzA9 LYS 28 HD3 0.02 0.00 0.01 -0.04 1.68 1.68 1ozzA9 LYS 28 HE2 0.03 -0.02 0.04 -0.04 2.99 3.01 1ozzA9 LYS 28 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 1ozzA9 GLY 29 H 0.14 0.17 -0.07 -0.55 8.43 8.13 1ozzA9 GLY 29 HA2 0.07 0.22 0.30 -0.51 4.01 4.09 1ozzA9 GLY 29 HA3 0.08 0.04 0.39 -0.51 4.01 4.00 1ozzA9 GLY 30 H 0.07 0.26 0.20 -0.55 8.43 8.41 1ozzA9 GLY 30 HA2 0.04 0.15 0.83 -0.51 4.01 4.52 1ozzA9 GLY 30 HA3 0.01 -0.01 0.03 -0.51 4.01 3.53 1ozzA9 HIS 31 H -0.11 0.91 0.20 -0.55 8.41 8.87 1ozzA9 HIS 31 HA 0.05 0.09 0.85 -0.75 4.63 4.87 1ozzA9 HIS 31 HB2 0.04 0.07 0.04 -0.04 3.26 3.37 1ozzA9 HIS 31 HB3 0.04 -0.01 -0.16 -0.04 3.20 3.03 1ozzA9 HIS 31 HD2 0.06 -0.10 -0.16 -0.04 6.97 6.73 1ozzA9 HIS 31 HE1 -0.18 -0.02 -0.09 -0.04 7.75 7.42 1ozzA9 CYS 32 H 0.11 0.13 0.15 -0.55 8.50 8.35 1ozzA9 CYS 32 HA 0.10 0.07 0.67 -0.75 4.58 4.67 1ozzA9 CYS 32 HB2 0.06 -0.04 0.12 -0.04 2.97 3.07 1ozzA9 CYS 32 HB3 0.05 0.26 -0.07 -0.04 2.97 3.17 1ozzA9 GLY 33 H 0.23 0.86 0.21 -0.55 8.43 9.19 1ozzA9 GLY 33 HA2 0.09 0.14 0.59 -0.51 4.01 4.33 1ozzA9 GLY 33 HA3 0.08 -0.01 0.34 -0.51 4.01 3.91 1ozzA9 SER 34 H 0.04 0.15 0.12 -0.55 8.46 8.23 1ozzA9 SER 34 HA 0.14 0.08 0.34 -0.75 4.49 4.30 1ozzA9 SER 34 HB2 0.21 0.05 0.13 -0.04 3.95 4.30 1ozzA9 SER 34 HB3 0.22 -0.04 0.23 -0.04 3.93 4.30 1ozzA9 PHE 35 H 0.23 0.13 0.20 -0.55 8.34 8.35 1ozzA9 PHE 35 HA 0.01 0.11 0.70 -0.75 4.62 4.68 1ozzA9 PHE 35 HB2 0.01 0.02 0.11 -0.04 3.15 3.25 1ozzA9 PHE 35 HB3 -0.00 0.00 0.18 -0.04 3.06 3.20 1ozzA9 PHE 35 HD2 -0.01 -0.01 0.03 -0.04 7.28 7.24 1ozzA9 PHE 35 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 1ozzA9 PHE 35 HZ -0.01 0.02 -0.01 -0.04 7.32 7.27 1ozzA9 ALA 36 H -0.15 0.20 0.18 -0.55 8.40 8.08 1ozzA9 ALA 36 HA -0.25 0.05 0.28 -0.75 4.34 3.67 1ozzA9 ALA 36 HB3 -0.55 0.04 -0.02 -0.04 1.41 0.84 1ozzA9 ASN 37 H -0.03 0.13 -0.58 -0.55 8.53 7.51 1ozzA9 ASN 37 HA 0.04 0.17 0.10 -0.75 4.76 4.32 1ozzA9 ASN 37 HB2 -0.04 0.10 -0.30 -0.04 2.88 2.60 1ozzA9 ASN 37 HB3 0.01 -0.05 0.10 -0.04 2.79 2.81 1ozzA9 ASN 37 HD21 0.04 -0.06 -0.04 -0.04 7.03 6.93 1ozzA9 ASN 37 HD22 0.03 -0.01 -0.03 -0.04 7.74 7.69 1ozzA9 VAL 38 H -0.03 0.21 -0.37 -0.55 8.24 7.51 1ozzA9 VAL 38 HA -0.11 0.14 0.54 -0.75 4.13 3.94 1ozzA9 VAL 38 HB -0.13 -0.08 -0.02 -0.04 2.12 1.85 1ozzA9 VAL 38 HG13 -0.20 0.02 -0.05 -0.04 0.97 0.69 1ozzA9 VAL 38 HG23 -0.00 0.00 0.08 -0.04 0.95 0.99 1ozzA9 ASN 39 H 0.06 0.11 0.03 -0.55 8.53 8.18 1ozzA9 ASN 39 HA -0.07 0.12 0.75 -0.75 4.76 4.80 1ozzA9 ASN 39 HB2 0.19 -0.10 -0.02 -0.04 2.88 2.91 1ozzA9 ASN 39 HB3 -0.27 0.11 -0.03 -0.04 2.79 2.55 1ozzA9 ASN 39 HD21 -0.26 0.08 -0.04 -0.04 7.03 6.78 1ozzA9 ASN 39 HD22 -0.09 -0.01 -0.06 -0.04 7.74 7.54 1ozzA9 CYS 40 H -0.16 0.66 0.32 -0.55 8.50 8.77 1ozzA9 CYS 40 HA 0.05 0.15 0.89 -0.75 4.58 4.91 1ozzA9 CYS 40 HB2 -0.01 0.01 -0.16 -0.04 2.97 2.77 1ozzA9 CYS 40 HB3 -0.09 -0.04 -0.12 -0.04 2.97 2.69 1ozzA9 TRP 41 H 0.07 0.78 0.19 -0.55 7.97 8.46 1ozzA9 TRP 41 HA -0.19 0.14 0.86 -0.75 4.62 4.67 1ozzA9 TRP 41 HB2 -0.68 0.03 0.02 -0.04 3.23 2.56 1ozzA9 TRP 41 HB3 -0.19 0.10 -0.24 -0.04 3.23 2.85 1ozzA9 TRP 41 HD1 -0.15 0.06 -0.20 -0.04 7.22 6.89 1ozzA9 TRP 41 HE1 -0.03 -0.10 -0.21 -0.04 10.20 9.82 1ozzA9 TRP 41 HE3 -0.04 0.30 -0.26 -0.04 7.59 7.55 1ozzA9 TRP 41 HZ2 -0.01 -0.06 -0.04 -0.04 7.44 7.29 1ozzA9 TRP 41 HZ3 -0.01 0.09 0.04 -0.04 7.13 7.22 1ozzA9 TRP 41 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.13 1ozzA9 CYS 42 H -0.14 0.70 0.25 -0.55 8.50 8.76 1ozzA9 CYS 42 HA -0.07 0.01 0.74 -0.75 4.58 4.51 1ozzA9 CYS 42 HB2 -0.66 0.02 0.12 -0.04 2.97 2.41 1ozzA9 CYS 42 HB3 -0.49 0.09 0.03 -0.04 2.97 2.56 1ozzA9 GLU 43 H 0.12 0.55 0.05 -0.55 8.60 8.77 1ozzA9 GLU 43 HA 0.22 0.02 0.36 -0.75 4.29 4.14 1ozzA9 GLU 43 HB2 0.14 -0.20 0.12 -0.04 2.09 2.11 1ozzA9 GLU 43 HB3 0.12 0.05 -0.03 -0.04 1.99 2.10 1ozzA9 GLU 43 HG2 0.25 0.05 -0.13 -0.04 2.34 2.48 1ozzA9 GLU 43 HG3 0.18 -0.09 -0.43 -0.04 2.34 1.96 1ozzA9 THR 44 H 0.17 0.16 0.17 -0.55 8.28 8.24 1ozzA9 THR 44 HA 0.20 0.22 0.75 -0.75 4.39 4.80 1ozzA9 THR 44 HB 0.16 0.13 0.10 -0.04 4.32 4.68 1ozzA9 THR 44 HG23 0.17 0.01 0.03 -0.04 1.22 1.39