============================================================================= 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 -5.436 11.325 1.922 -99.200 -91.000 TRP6 9 1.020 -7.721 11.899 1.794 -99.200 -91.000 TYR 14 0.840 -5.451 8.100 -1.663 -99.200 -91.000 TYR 27 0.840 0.406 -8.259 -3.116 -99.200 -91.000 HIS 31 0.900 5.010 -2.530 5.925 -99.200 -91.000 PHE 35 1.000 9.962 12.780 4.570 -99.200 -91.000 TRP 41 1.040 7.460 -0.135 0.968 -99.200 -91.000 TRP6 41 1.020 8.785 -0.927 -0.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ozzA2 ASP 1 HA 0.22 0.20 0.24 -0.75 4.63 4.54 1ozzA2 ASP 1 HB2 -0.03 -0.02 -0.03 -0.04 2.71 2.60 1ozzA2 ASP 1 HB3 0.37 -0.08 -0.21 -0.04 2.70 2.74 1ozzA2 LYS 2 H 0.26 0.60 0.21 -0.55 8.42 8.94 1ozzA2 LYS 2 HA 0.29 0.17 0.98 -0.75 4.32 5.00 1ozzA2 LYS 2 HB2 0.23 0.04 -0.08 -0.04 1.87 2.01 1ozzA2 LYS 2 HB3 0.30 -0.04 0.05 -0.04 1.79 2.07 1ozzA2 LYS 2 HG2 0.06 0.06 -0.29 -0.04 1.46 1.25 1ozzA2 LYS 2 HG3 0.11 -0.00 0.04 -0.04 1.46 1.57 1ozzA2 LYS 2 HD2 0.38 -0.03 -0.08 -0.04 1.69 1.93 1ozzA2 LYS 2 HD3 0.13 0.01 -0.05 -0.04 1.68 1.73 1ozzA2 LYS 2 HE2 0.10 0.01 -0.02 -0.04 2.99 3.04 1ozzA2 LYS 2 HE3 0.15 -0.01 -0.06 -0.04 2.99 3.03 1ozzA2 LEU 3 H -0.12 0.18 0.15 -0.55 8.37 8.02 1ozzA2 LEU 3 HA -0.61 0.33 0.82 -0.75 4.35 4.13 1ozzA2 LEU 3 HB2 -1.69 -0.02 0.06 -0.04 1.64 -0.05 1ozzA2 LEU 3 HB3 -0.48 0.00 0.13 -0.04 1.64 1.26 1ozzA2 LEU 3 HG -0.44 -0.01 -0.12 -0.04 1.64 1.03 1ozzA2 LEU 3 HD13 -1.06 0.07 -0.01 -0.04 0.93 -0.12 1ozzA2 LEU 3 HD23 -0.33 -0.01 -0.06 -0.04 0.89 0.45 1ozzA2 ILE 4 H -0.31 0.29 0.34 -0.55 8.25 8.02 1ozzA2 ILE 4 HA -0.14 0.21 0.93 -0.75 4.18 4.43 1ozzA2 ILE 4 HB -0.16 0.00 0.03 -0.04 1.89 1.73 1ozzA2 ILE 4 HG12 -0.25 0.02 0.05 -0.04 1.49 1.28 1ozzA2 ILE 4 HG13 -0.20 0.04 -0.14 -0.04 1.21 0.87 1ozzA2 ILE 4 HG23 -0.26 -0.00 -0.16 -0.04 0.93 0.46 1ozzA2 ILE 4 HD13 -0.21 -0.01 -0.08 -0.04 0.88 0.53 1ozzA2 GLY 5 H -0.26 0.04 0.20 -0.55 8.43 7.87 1ozzA2 GLY 5 HA2 -0.13 0.07 0.39 -0.51 4.01 3.82 1ozzA2 GLY 5 HA3 -0.13 0.29 0.50 -0.51 4.01 4.15 1ozzA2 SER 6 H -0.09 0.75 0.15 -0.55 8.46 8.72 1ozzA2 SER 6 HA -0.09 0.09 1.11 -0.75 4.49 4.84 1ozzA2 SER 6 HB2 0.03 0.04 -0.17 -0.04 3.95 3.82 1ozzA2 SER 6 HB3 0.01 -0.04 0.04 -0.04 3.93 3.89 1ozzA2 CYS 7 H -0.03 0.60 0.21 -0.55 8.50 8.73 1ozzA2 CYS 7 HA -0.13 0.20 0.49 -0.75 4.58 4.39 1ozzA2 CYS 7 HB2 0.03 0.19 0.08 -0.04 2.97 3.23 1ozzA2 CYS 7 HB3 0.01 -0.04 0.09 -0.04 2.97 2.99 1ozzA2 VAL 8 H 0.09 0.12 0.04 -0.55 8.24 7.93 1ozzA2 VAL 8 HA 0.29 0.04 0.45 -0.75 4.13 4.16 1ozzA2 VAL 8 HB 0.08 0.05 0.08 -0.04 2.12 2.29 1ozzA2 VAL 8 HG13 0.07 -0.03 -0.00 -0.04 0.97 0.97 1ozzA2 VAL 8 HG23 0.10 0.03 -0.05 -0.04 0.95 1.00 1ozzA2 TRP 9 H 0.63 0.11 0.18 -0.55 7.97 8.33 1ozzA2 TRP 9 HA -0.50 0.05 0.41 -0.75 4.62 3.84 1ozzA2 TRP 9 HB2 -0.09 -0.00 0.12 -0.04 3.23 3.22 1ozzA2 TRP 9 HB3 -0.24 0.01 0.03 -0.04 3.23 2.99 1ozzA2 TRP 9 HD1 0.11 -0.02 0.16 -0.04 7.22 7.43 1ozzA2 TRP 9 HE1 0.11 0.02 0.04 -0.04 10.20 10.33 1ozzA2 TRP 9 HE3 -0.16 0.00 0.01 -0.04 7.59 7.40 1ozzA2 TRP 9 HZ2 0.06 0.00 0.02 -0.04 7.44 7.48 1ozzA2 TRP 9 HZ3 -0.05 0.01 0.00 -0.04 7.13 7.05 1ozzA2 TRP 9 HH2 0.02 0.00 0.01 -0.04 7.19 7.18 1ozzA2 GLY 10 H -0.29 0.14 0.12 -0.55 8.43 7.87 1ozzA2 GLY 10 HA2 -0.04 -0.01 0.36 -0.51 4.01 3.81 1ozzA2 GLY 10 HA3 0.02 0.14 0.61 -0.51 4.01 4.27 1ozzA2 ALA 11 H 0.06 0.27 -0.77 -0.55 8.40 7.41 1ozzA2 ALA 11 HA 0.03 0.02 0.37 -0.75 4.34 4.01 1ozzA2 ALA 11 HB3 0.06 0.08 -0.07 -0.04 1.41 1.43 1ozzA2 VAL 12 H 0.01 0.07 0.10 -0.55 8.24 7.87 1ozzA2 VAL 12 HA 0.00 0.04 0.42 -0.75 4.13 3.84 1ozzA2 VAL 12 HB -0.00 0.02 0.12 -0.04 2.12 2.21 1ozzA2 VAL 12 HG13 -0.02 0.00 -0.02 -0.04 0.97 0.90 1ozzA2 VAL 12 HG23 -0.01 0.02 0.00 -0.04 0.95 0.91 1ozzA2 ASN 13 H -0.00 0.11 0.18 -0.55 8.53 8.27 1ozzA2 ASN 13 HA -0.03 0.04 0.36 -0.75 4.76 4.38 1ozzA2 ASN 13 HB2 -0.06 0.08 -0.00 -0.04 2.88 2.85 1ozzA2 ASN 13 HB3 -0.08 0.07 0.31 -0.04 2.79 3.05 1ozzA2 ASN 13 HD21 -0.07 0.12 0.11 -0.04 7.03 7.15 1ozzA2 ASN 13 HD22 -0.05 -0.05 0.04 -0.04 7.74 7.65 1ozzA2 TYR 14 H 0.08 0.02 -0.02 -0.55 8.29 7.81 1ozzA2 TYR 14 HA -0.11 0.30 0.34 -0.75 4.56 4.34 1ozzA2 TYR 14 HB2 -0.11 0.16 0.04 -0.04 3.06 3.11 1ozzA2 TYR 14 HB3 -0.13 -0.08 0.09 -0.04 2.98 2.81 1ozzA2 TYR 14 HD2 -0.20 0.16 -0.22 -0.04 7.15 6.85 1ozzA2 TYR 14 HE2 -0.52 0.12 -0.14 -0.04 6.85 6.27 1ozzA2 THR 15 H -0.49 0.70 0.16 -0.55 8.28 8.10 1ozzA2 THR 15 HA -0.53 0.03 0.61 -0.75 4.39 3.75 1ozzA2 THR 15 HB -0.22 0.16 -0.26 -0.04 4.32 3.96 1ozzA2 THR 15 HG23 -0.20 0.02 -0.15 -0.04 1.22 0.85 1ozzA2 SER 16 H -0.84 0.19 0.03 -0.55 8.46 7.29 1ozzA2 SER 16 HA -0.28 0.22 0.58 -0.75 4.49 4.26 1ozzA2 SER 16 HB2 -0.45 0.05 0.10 -0.04 3.95 3.61 1ozzA2 SER 16 HB3 -0.26 -0.03 0.08 -0.04 3.93 3.69 1ozzA2 ASN 17 H -0.24 0.10 -0.18 -0.55 8.53 7.66 1ozzA2 ASN 17 HA -0.08 0.20 0.68 -0.75 4.76 4.81 1ozzA2 ASN 17 HB2 -0.11 0.05 0.10 -0.04 2.88 2.88 1ozzA2 ASN 17 HB3 -0.07 -0.08 0.13 -0.04 2.79 2.73 1ozzA2 ASN 17 HD21 -0.09 0.02 0.00 -0.04 7.03 6.91 1ozzA2 ASN 17 HD22 -0.06 0.06 -0.02 -0.04 7.74 7.68 1ozzA2 CYS 18 H -0.12 0.50 -0.67 -0.55 8.50 7.66 1ozzA2 CYS 18 HA -0.15 0.08 0.17 -0.75 4.58 3.93 1ozzA2 CYS 18 HB2 -0.12 0.21 -0.06 -0.04 2.97 2.95 1ozzA2 CYS 18 HB3 -0.06 -0.03 -0.04 -0.04 2.97 2.79 1ozzA2 ASN 19 H -0.04 0.15 -0.21 -0.55 8.53 7.88 1ozzA2 ASN 19 HA -0.02 0.04 0.22 -0.75 4.76 4.24 1ozzA2 ASN 19 HB2 0.02 0.31 0.14 -0.04 2.88 3.32 1ozzA2 ASN 19 HB3 -0.00 -0.07 0.08 -0.04 2.79 2.75 1ozzA2 ASN 19 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 1ozzA2 ASN 19 HD22 0.02 0.06 -0.04 -0.04 7.74 7.74 1ozzA2 ALA 20 H -0.04 0.02 -0.27 -0.55 8.40 7.57 1ozzA2 ALA 20 HA -0.01 0.10 0.33 -0.75 4.34 4.01 1ozzA2 ALA 20 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 1ozzA2 GLU 21 H -0.08 0.74 -0.18 -0.55 8.60 8.54 1ozzA2 GLU 21 HA -0.05 0.04 0.39 -0.75 4.29 3.91 1ozzA2 GLU 21 HB2 -0.11 -0.04 0.03 -0.04 2.09 1.93 1ozzA2 GLU 21 HB3 -0.13 0.05 0.05 -0.04 1.99 1.92 1ozzA2 GLU 21 HG2 -0.09 0.01 -0.29 -0.04 2.34 1.93 1ozzA2 GLU 21 HG3 -0.07 -0.02 -0.02 -0.04 2.34 2.20 1ozzA2 CYS 22 H -0.12 0.45 -0.18 -0.55 8.50 8.10 1ozzA2 CYS 22 HA -0.13 0.03 0.43 -0.75 4.58 4.16 1ozzA2 CYS 22 HB2 -0.19 0.14 0.07 -0.04 2.97 2.95 1ozzA2 CYS 22 HB3 -0.31 -0.00 0.04 -0.04 2.97 2.66 1ozzA2 LYS 23 H -0.01 0.35 -0.45 -0.55 8.42 7.75 1ozzA2 LYS 23 HA 0.07 0.22 0.34 -0.75 4.32 4.20 1ozzA2 LYS 23 HB2 0.01 0.08 0.15 -0.04 1.87 2.06 1ozzA2 LYS 23 HB3 0.02 -0.03 -0.03 -0.04 1.79 1.72 1ozzA2 LYS 23 HG2 0.04 0.12 -0.08 -0.04 1.46 1.50 1ozzA2 LYS 23 HG3 0.02 0.15 -0.03 -0.04 1.46 1.57 1ozzA2 LYS 23 HD2 0.02 -0.06 -0.05 -0.04 1.69 1.55 1ozzA2 LYS 23 HD3 0.01 -0.11 -0.16 -0.04 1.68 1.38 1ozzA2 LYS 23 HE2 0.01 0.02 -0.04 -0.04 2.99 2.95 1ozzA2 LYS 23 HE3 0.02 0.06 -0.01 -0.04 2.99 3.02 1ozzA2 ARG 24 H 0.01 0.37 -0.26 -0.55 8.46 8.03 1ozzA2 ARG 24 HA 0.02 0.04 0.42 -0.75 4.34 4.07 1ozzA2 ARG 24 HB2 0.00 0.12 0.15 -0.04 1.90 2.13 1ozzA2 ARG 24 HB3 0.01 -0.05 0.03 -0.04 1.80 1.74 1ozzA2 ARG 24 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 1ozzA2 ARG 24 HG3 -0.01 0.25 0.09 -0.04 1.67 1.97 1ozzA2 ARG 24 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1ozzA2 ARG 24 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1ozzA2 ARG 25 H 0.06 0.35 -0.15 -0.55 8.46 8.17 1ozzA2 ARG 25 HA 0.07 -0.01 0.38 -0.75 4.34 4.02 1ozzA2 ARG 25 HB2 0.31 0.04 0.20 -0.04 1.90 2.41 1ozzA2 ARG 25 HB3 0.29 -0.04 -0.01 -0.04 1.80 2.01 1ozzA2 ARG 25 HG2 0.05 -0.04 0.01 -0.04 1.67 1.65 1ozzA2 ARG 25 HG3 0.02 0.25 0.03 -0.04 1.67 1.92 1ozzA2 ARG 25 HD2 -0.18 -0.08 -0.10 -0.04 3.22 2.82 1ozzA2 ARG 25 HD3 0.10 0.00 -0.04 -0.04 3.22 3.24 1ozzA2 GLY 26 H 0.19 0.42 -0.10 -0.55 8.43 8.39 1ozzA2 GLY 26 HA2 0.04 0.09 0.20 -0.51 4.01 3.83 1ozzA2 GLY 26 HA3 -0.01 0.09 0.82 -0.51 4.01 4.40 1ozzA2 TYR 27 H 0.35 0.45 0.23 -0.55 8.29 8.77 1ozzA2 TYR 27 HA 0.02 0.11 0.72 -0.75 4.56 4.66 1ozzA2 TYR 27 HB2 0.01 -0.04 -0.05 -0.04 3.06 2.94 1ozzA2 TYR 27 HB3 0.03 0.14 0.13 -0.04 2.98 3.24 1ozzA2 TYR 27 HD2 0.02 0.07 -0.12 -0.04 7.15 7.08 1ozzA2 TYR 27 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.72 1ozzA2 LYS 28 H 0.15 0.42 0.22 -0.55 8.42 8.64 1ozzA2 LYS 28 HA 0.06 0.11 0.43 -0.75 4.32 4.16 1ozzA2 LYS 28 HB2 0.09 -0.09 0.01 -0.04 1.87 1.84 1ozzA2 LYS 28 HB3 0.05 -0.03 0.04 -0.04 1.79 1.81 1ozzA2 LYS 28 HG2 0.03 0.01 0.01 -0.04 1.46 1.47 1ozzA2 LYS 28 HG3 0.06 -0.01 0.00 -0.04 1.46 1.47 1ozzA2 LYS 28 HD2 0.03 0.04 -0.04 -0.04 1.69 1.68 1ozzA2 LYS 28 HD3 0.05 -0.01 -0.10 -0.04 1.68 1.58 1ozzA2 LYS 28 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 1ozzA2 LYS 28 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1ozzA2 GLY 29 H 0.15 0.18 -0.09 -0.55 8.43 8.12 1ozzA2 GLY 29 HA2 0.06 0.16 0.24 -0.51 4.01 3.96 1ozzA2 GLY 29 HA3 0.07 0.04 0.45 -0.51 4.01 4.06 1ozzA2 GLY 30 H 0.07 0.29 0.18 -0.55 8.43 8.44 1ozzA2 GLY 30 HA2 0.05 0.08 0.64 -0.51 4.01 4.27 1ozzA2 GLY 30 HA3 -0.02 0.07 0.13 -0.51 4.01 3.68 1ozzA2 HIS 31 H -0.11 0.86 0.21 -0.55 8.41 8.82 1ozzA2 HIS 31 HA 0.04 0.04 0.67 -0.75 4.63 4.63 1ozzA2 HIS 31 HB2 0.05 0.04 0.02 -0.04 3.26 3.34 1ozzA2 HIS 31 HB3 0.05 0.04 -0.20 -0.04 3.20 3.04 1ozzA2 HIS 31 HD2 0.08 -0.09 -0.14 -0.04 6.97 6.78 1ozzA2 HIS 31 HE1 -0.04 -0.00 -0.09 -0.04 7.75 7.57 1ozzA2 CYS 32 H 0.10 0.15 0.15 -0.55 8.50 8.35 1ozzA2 CYS 32 HA 0.05 0.21 0.83 -0.75 4.58 4.92 1ozzA2 CYS 32 HB2 0.07 -0.03 0.17 -0.04 2.97 3.15 1ozzA2 CYS 32 HB3 0.05 0.22 -0.14 -0.04 2.97 3.06 1ozzA2 GLY 33 H 0.34 0.54 0.23 -0.55 8.43 9.00 1ozzA2 GLY 33 HA2 0.18 0.08 0.85 -0.51 4.01 4.61 1ozzA2 GLY 33 HA3 0.24 0.06 0.26 -0.51 4.01 4.06 1ozzA2 SER 34 H 0.14 0.31 0.19 -0.55 8.46 8.56 1ozzA2 SER 34 HA 0.16 0.14 0.32 -0.75 4.49 4.36 1ozzA2 SER 34 HB2 0.22 -0.08 0.25 -0.04 3.95 4.30 1ozzA2 SER 34 HB3 0.36 0.39 0.38 -0.04 3.93 5.02 1ozzA2 PHE 35 H 0.27 0.20 0.14 -0.55 8.34 8.40 1ozzA2 PHE 35 HA 0.05 0.08 0.50 -0.75 4.62 4.49 1ozzA2 PHE 35 HB2 0.04 0.05 0.15 -0.04 3.15 3.36 1ozzA2 PHE 35 HB3 0.05 -0.00 0.18 -0.04 3.06 3.25 1ozzA2 PHE 35 HD2 0.03 -0.02 0.03 -0.04 7.28 7.28 1ozzA2 PHE 35 HE2 0.02 0.02 -0.01 -0.04 7.38 7.37 1ozzA2 PHE 35 HZ 0.02 0.03 -0.02 -0.04 7.32 7.31 1ozzA2 ALA 36 H -0.09 0.20 0.28 -0.55 8.40 8.23 1ozzA2 ALA 36 HA -0.18 0.06 0.33 -0.75 4.34 3.80 1ozzA2 ALA 36 HB3 -0.53 0.01 -0.04 -0.04 1.41 0.81 1ozzA2 ASN 37 H 0.02 0.43 -0.50 -0.55 8.53 7.94 1ozzA2 ASN 37 HA 0.09 -0.14 0.01 -0.75 4.76 3.97 1ozzA2 ASN 37 HB2 0.03 0.12 -0.24 -0.04 2.88 2.75 1ozzA2 ASN 37 HB3 0.06 -0.03 0.10 -0.04 2.79 2.88 1ozzA2 ASN 37 HD21 0.06 -0.02 0.05 -0.04 7.03 7.08 1ozzA2 ASN 37 HD22 0.06 -0.04 0.04 -0.04 7.74 7.76 1ozzA2 VAL 38 H 0.05 0.22 -0.48 -0.55 8.24 7.48 1ozzA2 VAL 38 HA 0.04 0.08 0.53 -0.75 4.13 4.02 1ozzA2 VAL 38 HB 0.04 -0.05 0.00 -0.04 2.12 2.08 1ozzA2 VAL 38 HG13 -0.02 0.05 -0.04 -0.04 0.97 0.92 1ozzA2 VAL 38 HG23 0.09 0.06 -0.02 -0.04 0.95 1.04 1ozzA2 ASN 39 H 0.09 -0.00 -0.20 -0.55 8.53 7.87 1ozzA2 ASN 39 HA -0.14 0.20 0.67 -0.75 4.76 4.75 1ozzA2 ASN 39 HB2 0.28 0.06 0.01 -0.04 2.88 3.19 1ozzA2 ASN 39 HB3 -0.47 0.08 -0.08 -0.04 2.79 2.28 1ozzA2 ASN 39 HD21 -0.29 0.05 -0.01 -0.04 7.03 6.73 1ozzA2 ASN 39 HD22 -0.00 -0.00 -0.02 -0.04 7.74 7.68 1ozzA2 CYS 40 H -0.30 0.54 0.25 -0.55 8.50 8.45 1ozzA2 CYS 40 HA -0.12 0.09 0.63 -0.75 4.58 4.41 1ozzA2 CYS 40 HB2 -0.15 0.05 -0.15 -0.04 2.97 2.68 1ozzA2 CYS 40 HB3 -0.22 0.03 -0.09 -0.04 2.97 2.64 1ozzA2 TRP 41 H -0.07 0.63 0.22 -0.55 7.97 8.20 1ozzA2 TRP 41 HA -0.14 0.19 0.73 -0.75 4.62 4.63 1ozzA2 TRP 41 HB2 -0.64 0.09 0.15 -0.04 3.23 2.79 1ozzA2 TRP 41 HB3 -0.18 0.01 -0.14 -0.04 3.23 2.88 1ozzA2 TRP 41 HD1 -0.11 -0.11 0.06 -0.04 7.22 7.03 1ozzA2 TRP 41 HE1 -0.00 0.06 0.06 -0.04 10.20 10.27 1ozzA2 TRP 41 HE3 -0.02 -0.02 -0.60 -0.04 7.59 6.91 1ozzA2 TRP 41 HZ2 0.01 -0.04 -0.01 -0.04 7.44 7.36 1ozzA2 TRP 41 HZ3 0.01 0.10 -0.03 -0.04 7.13 7.16 1ozzA2 TRP 41 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.14 1ozzA2 CYS 42 H -0.02 0.86 0.28 -0.55 8.50 9.06 1ozzA2 CYS 42 HA -0.03 -0.03 0.84 -0.75 4.58 4.61 1ozzA2 CYS 42 HB2 -0.31 0.05 0.17 -0.04 2.97 2.84 1ozzA2 CYS 42 HB3 -0.38 0.12 0.10 -0.04 2.97 2.77 1ozzA2 GLU 43 H 0.13 0.24 -0.24 -0.55 8.60 8.19 1ozzA2 GLU 43 HA 0.18 0.09 0.36 -0.75 4.29 4.17 1ozzA2 GLU 43 HB2 0.14 -0.24 0.04 -0.04 2.09 1.99 1ozzA2 GLU 43 HB3 0.11 0.13 -0.06 -0.04 1.99 2.13 1ozzA2 GLU 43 HG2 0.22 -0.06 -0.17 -0.04 2.34 2.29 1ozzA2 GLU 43 HG3 0.11 0.03 -0.15 -0.04 2.34 2.29 1ozzA2 THR 44 H 0.15 0.24 0.15 -0.55 8.28 8.26 1ozzA2 THR 44 HA 0.13 0.13 0.28 -0.75 4.39 4.18 1ozzA2 THR 44 HB 0.07 0.01 0.08 -0.04 4.32 4.44 1ozzA2 THR 44 HG23 0.03 -0.00 0.01 -0.04 1.22 1.23