============================================================================= 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 -6.007 11.861 0.957 -99.200 -91.000 TRP6 9 1.020 -8.281 11.954 0.343 -99.200 -91.000 TYR 14 0.840 -5.295 8.078 -1.244 -99.200 -91.000 TYR 27 0.840 0.858 -8.523 -2.956 -99.200 -91.000 HIS 31 0.900 4.503 -2.944 6.143 -99.200 -91.000 PHE 35 1.000 9.579 11.968 4.995 -99.200 -91.000 TRP 41 1.040 6.902 0.317 0.896 -99.200 -91.000 TRP6 41 1.020 8.391 -0.257 -0.840 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ozzA10 ASP 1 HA 0.13 -0.03 0.21 -0.75 4.63 4.18 1ozzA10 ASP 1 HB2 0.01 -0.05 -0.06 -0.04 2.71 2.57 1ozzA10 ASP 1 HB3 0.34 -0.01 -0.21 -0.04 2.70 2.79 1ozzA10 LYS 2 H 0.12 0.42 0.11 -0.55 8.42 8.51 1ozzA10 LYS 2 HA 0.14 0.13 0.73 -0.75 4.32 4.56 1ozzA10 LYS 2 HB2 0.04 0.03 0.08 -0.04 1.87 1.98 1ozzA10 LYS 2 HB3 -0.16 -0.01 -0.08 -0.04 1.79 1.50 1ozzA10 LYS 2 HG2 0.16 0.00 -0.06 -0.04 1.46 1.52 1ozzA10 LYS 2 HG3 0.31 0.02 -0.04 -0.04 1.46 1.70 1ozzA10 LYS 2 HD2 0.06 0.04 -0.06 -0.04 1.69 1.69 1ozzA10 LYS 2 HD3 0.07 -0.02 0.08 -0.04 1.68 1.77 1ozzA10 LYS 2 HE2 0.09 -0.01 -0.01 -0.04 2.99 3.02 1ozzA10 LYS 2 HE3 0.11 -0.00 -0.02 -0.04 2.99 3.04 1ozzA10 LEU 3 H -0.05 0.20 0.20 -0.55 8.37 8.18 1ozzA10 LEU 3 HA -0.68 0.24 0.83 -0.75 4.35 3.99 1ozzA10 LEU 3 HB2 -1.54 0.02 0.06 -0.04 1.64 0.14 1ozzA10 LEU 3 HB3 -0.39 -0.00 0.16 -0.04 1.64 1.37 1ozzA10 LEU 3 HG -0.48 -0.03 -0.15 -0.04 1.64 0.95 1ozzA10 LEU 3 HD13 -1.44 0.08 0.02 -0.04 0.93 -0.45 1ozzA10 LEU 3 HD23 -0.36 -0.01 -0.03 -0.04 0.89 0.45 1ozzA10 ILE 4 H -0.36 0.37 0.30 -0.55 8.25 8.01 1ozzA10 ILE 4 HA -0.16 0.22 0.91 -0.75 4.18 4.40 1ozzA10 ILE 4 HB -0.13 0.00 0.05 -0.04 1.89 1.77 1ozzA10 ILE 4 HG12 -0.25 0.02 -0.10 -0.04 1.49 1.12 1ozzA10 ILE 4 HG13 -0.19 0.02 -0.30 -0.04 1.21 0.69 1ozzA10 ILE 4 HG23 -0.24 -0.00 -0.31 -0.04 0.93 0.34 1ozzA10 ILE 4 HD13 -0.17 -0.01 -0.22 -0.04 0.88 0.44 1ozzA10 GLY 5 H -0.31 0.12 0.23 -0.55 8.43 7.93 1ozzA10 GLY 5 HA2 -0.13 0.06 0.35 -0.51 4.01 3.78 1ozzA10 GLY 5 HA3 -0.13 0.29 0.61 -0.51 4.01 4.26 1ozzA10 SER 6 H -0.06 0.82 0.26 -0.55 8.46 8.93 1ozzA10 SER 6 HA -0.05 -0.07 1.11 -0.75 4.49 4.72 1ozzA10 SER 6 HB2 0.04 0.11 0.10 -0.04 3.95 4.16 1ozzA10 SER 6 HB3 -0.02 -0.00 -0.12 -0.04 3.93 3.73 1ozzA10 CYS 7 H 0.05 0.55 -0.02 -0.55 8.50 8.53 1ozzA10 CYS 7 HA 0.11 0.04 0.48 -0.75 4.58 4.44 1ozzA10 CYS 7 HB2 0.09 0.37 0.18 -0.04 2.97 3.57 1ozzA10 CYS 7 HB3 0.09 -0.08 0.22 -0.04 2.97 3.16 1ozzA10 VAL 8 H 0.18 0.24 -0.67 -0.55 8.24 7.45 1ozzA10 VAL 8 HA 0.14 0.14 0.87 -0.75 4.13 4.54 1ozzA10 VAL 8 HB 0.06 -0.04 0.01 -0.04 2.12 2.11 1ozzA10 VAL 8 HG13 0.08 0.06 -0.04 -0.04 0.97 1.03 1ozzA10 VAL 8 HG23 0.10 0.03 -0.21 -0.04 0.95 0.83 1ozzA10 TRP 9 H 0.25 0.15 0.12 -0.55 7.97 7.94 1ozzA10 TRP 9 HA -1.00 0.05 0.44 -0.75 4.62 3.36 1ozzA10 TRP 9 HB2 -0.20 0.02 0.11 -0.04 3.23 3.12 1ozzA10 TRP 9 HB3 -0.25 0.03 0.04 -0.04 3.23 3.01 1ozzA10 TRP 9 HD1 -0.15 -0.01 0.07 -0.04 7.22 7.08 1ozzA10 TRP 9 HE1 0.07 0.02 -0.01 -0.04 10.20 10.24 1ozzA10 TRP 9 HE3 -0.12 0.00 0.01 -0.04 7.59 7.45 1ozzA10 TRP 9 HZ2 0.09 0.00 -0.01 -0.04 7.44 7.49 1ozzA10 TRP 9 HZ3 0.02 0.02 0.00 -0.04 7.13 7.12 1ozzA10 TRP 9 HH2 0.06 0.01 -0.00 -0.04 7.19 7.22 1ozzA10 GLY 10 H -0.11 0.14 0.14 -0.55 8.43 8.05 1ozzA10 GLY 10 HA2 0.02 0.00 0.37 -0.51 4.01 3.90 1ozzA10 GLY 10 HA3 0.03 0.12 0.51 -0.51 4.01 4.16 1ozzA10 ALA 11 H -0.03 0.25 -1.00 -0.55 8.40 7.07 1ozzA10 ALA 11 HA 0.01 0.02 0.42 -0.75 4.34 4.04 1ozzA10 ALA 11 HB3 0.02 0.05 -0.05 -0.04 1.41 1.39 1ozzA10 VAL 12 H 0.00 0.08 0.12 -0.55 8.24 7.90 1ozzA10 VAL 12 HA 0.00 0.03 0.44 -0.75 4.13 3.85 1ozzA10 VAL 12 HB -0.00 0.02 0.13 -0.04 2.12 2.22 1ozzA10 VAL 12 HG13 -0.02 0.00 -0.01 -0.04 0.97 0.90 1ozzA10 VAL 12 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.90 1ozzA10 ASN 13 H -0.01 0.11 0.20 -0.55 8.53 8.28 1ozzA10 ASN 13 HA -0.04 0.05 0.37 -0.75 4.76 4.39 1ozzA10 ASN 13 HB2 -0.06 0.10 0.04 -0.04 2.88 2.91 1ozzA10 ASN 13 HB3 -0.08 0.17 0.40 -0.04 2.79 3.24 1ozzA10 ASN 13 HD21 -0.06 -0.00 -0.23 -0.04 7.03 6.70 1ozzA10 ASN 13 HD22 -0.04 0.00 -0.08 -0.04 7.74 7.57 1ozzA10 TYR 14 H 0.06 0.05 0.00 -0.55 8.29 7.85 1ozzA10 TYR 14 HA -0.12 0.27 0.50 -0.75 4.56 4.46 1ozzA10 TYR 14 HB2 -0.13 0.23 0.07 -0.04 3.06 3.19 1ozzA10 TYR 14 HB3 -0.17 -0.08 0.11 -0.04 2.98 2.80 1ozzA10 TYR 14 HD2 -0.30 0.08 -0.09 -0.04 7.15 6.80 1ozzA10 TYR 14 HE2 -0.80 0.04 -0.23 -0.04 6.85 5.82 1ozzA10 THR 15 H -0.17 0.78 0.23 -0.55 8.28 8.57 1ozzA10 THR 15 HA -0.63 0.00 0.50 -0.75 4.39 3.51 1ozzA10 THR 15 HB -0.22 0.19 -0.22 -0.04 4.32 4.02 1ozzA10 THR 15 HG23 -0.15 0.04 -0.17 -0.04 1.22 0.89 1ozzA10 SER 16 H -0.76 0.19 0.02 -0.55 8.46 7.37 1ozzA10 SER 16 HA -0.04 0.17 0.57 -0.75 4.49 4.43 1ozzA10 SER 16 HB2 -0.01 0.03 0.04 -0.04 3.95 3.97 1ozzA10 SER 16 HB3 -0.15 -0.02 0.08 -0.04 3.93 3.81 1ozzA10 ASN 17 H -0.20 0.10 -0.14 -0.55 8.53 7.74 1ozzA10 ASN 17 HA -0.05 0.19 0.58 -0.75 4.76 4.74 1ozzA10 ASN 17 HB2 -0.06 -0.06 0.16 -0.04 2.88 2.88 1ozzA10 ASN 17 HB3 -0.06 0.09 0.06 -0.04 2.79 2.84 1ozzA10 ASN 17 HD21 -0.14 0.12 -0.07 -0.04 7.03 6.90 1ozzA10 ASN 17 HD22 -0.11 -0.16 -0.07 -0.04 7.74 7.36 1ozzA10 CYS 18 H -0.06 0.66 -0.73 -0.55 8.50 7.82 1ozzA10 CYS 18 HA -0.10 0.08 0.08 -0.75 4.58 3.88 1ozzA10 CYS 18 HB2 -0.04 0.19 -0.10 -0.04 2.97 2.99 1ozzA10 CYS 18 HB3 -0.00 -0.01 -0.13 -0.04 2.97 2.78 1ozzA10 ASN 19 H -0.02 0.16 -0.27 -0.55 8.53 7.86 1ozzA10 ASN 19 HA -0.03 -0.03 0.36 -0.75 4.76 4.30 1ozzA10 ASN 19 HB2 0.01 0.14 0.19 -0.04 2.88 3.18 1ozzA10 ASN 19 HB3 -0.00 -0.03 0.05 -0.04 2.79 2.76 1ozzA10 ASN 19 HD21 0.03 0.06 0.11 -0.04 7.03 7.19 1ozzA10 ASN 19 HD22 0.02 0.04 0.08 -0.04 7.74 7.84 1ozzA10 ALA 20 H -0.03 0.08 -0.26 -0.55 8.40 7.64 1ozzA10 ALA 20 HA -0.01 0.10 0.39 -0.75 4.34 4.06 1ozzA10 ALA 20 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 1ozzA10 GLU 21 H -0.07 0.61 -0.19 -0.55 8.60 8.41 1ozzA10 GLU 21 HA -0.06 0.04 0.31 -0.75 4.29 3.83 1ozzA10 GLU 21 HB2 -0.11 -0.05 -0.11 -0.04 2.09 1.78 1ozzA10 GLU 21 HB3 -0.11 0.07 -0.06 -0.04 1.99 1.86 1ozzA10 GLU 21 HG2 -0.12 0.02 -0.16 -0.04 2.34 2.05 1ozzA10 GLU 21 HG3 -0.08 0.02 -0.12 -0.04 2.34 2.12 1ozzA10 CYS 22 H -0.07 0.56 -0.31 -0.55 8.50 8.14 1ozzA10 CYS 22 HA -0.05 0.02 0.36 -0.75 4.58 4.15 1ozzA10 CYS 22 HB2 -0.05 0.07 -0.20 -0.04 2.97 2.75 1ozzA10 CYS 22 HB3 -0.09 -0.01 -0.04 -0.04 2.97 2.78 1ozzA10 LYS 23 H 0.01 0.44 -0.23 -0.55 8.42 8.09 1ozzA10 LYS 23 HA 0.06 0.27 0.42 -0.75 4.32 4.32 1ozzA10 LYS 23 HB2 0.01 -0.01 0.20 -0.04 1.87 2.02 1ozzA10 LYS 23 HB3 0.01 -0.05 -0.02 -0.04 1.79 1.69 1ozzA10 LYS 23 HG2 0.02 0.11 0.04 -0.04 1.46 1.59 1ozzA10 LYS 23 HG3 0.02 -0.01 -0.02 -0.04 1.46 1.41 1ozzA10 LYS 23 HD2 0.00 -0.14 -0.11 -0.04 1.69 1.41 1ozzA10 LYS 23 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1ozzA10 LYS 23 HE2 0.01 -0.10 0.02 -0.04 2.99 2.87 1ozzA10 LYS 23 HE3 0.01 0.03 0.06 -0.04 2.99 3.06 1ozzA10 ARG 24 H 0.01 0.56 -0.23 -0.55 8.46 8.25 1ozzA10 ARG 24 HA 0.00 -0.00 0.36 -0.75 4.34 3.95 1ozzA10 ARG 24 HB2 -0.01 0.12 0.12 -0.04 1.90 2.09 1ozzA10 ARG 24 HB3 -0.01 -0.06 -0.00 -0.04 1.80 1.69 1ozzA10 ARG 24 HG2 -0.02 0.34 0.01 -0.04 1.67 1.96 1ozzA10 ARG 24 HG3 -0.03 -0.11 -0.06 -0.04 1.67 1.44 1ozzA10 ARG 24 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.16 1ozzA10 ARG 24 HD3 -0.01 -0.08 -0.04 -0.04 3.22 3.05 1ozzA10 ARG 25 H 0.07 0.35 -0.26 -0.55 8.46 8.06 1ozzA10 ARG 25 HA 0.04 -0.00 0.44 -0.75 4.34 4.06 1ozzA10 ARG 25 HB2 0.29 0.05 0.18 -0.04 1.90 2.39 1ozzA10 ARG 25 HB3 0.25 -0.04 -0.05 -0.04 1.80 1.93 1ozzA10 ARG 25 HG2 0.07 -0.05 0.00 -0.04 1.67 1.65 1ozzA10 ARG 25 HG3 0.04 0.01 0.02 -0.04 1.67 1.69 1ozzA10 ARG 25 HD2 -0.01 0.03 -0.17 -0.04 3.22 3.02 1ozzA10 ARG 25 HD3 0.09 -0.03 -0.06 -0.04 3.22 3.17 1ozzA10 GLY 26 H 0.18 0.51 0.08 -0.55 8.43 8.65 1ozzA10 GLY 26 HA2 -0.04 0.08 0.21 -0.51 4.01 3.75 1ozzA10 GLY 26 HA3 -0.15 0.06 0.68 -0.51 4.01 4.10 1ozzA10 TYR 27 H 0.17 0.45 0.18 -0.55 8.29 8.54 1ozzA10 TYR 27 HA -0.01 0.19 0.93 -0.75 4.56 4.92 1ozzA10 TYR 27 HB2 -0.02 -0.09 -0.08 -0.04 3.06 2.82 1ozzA10 TYR 27 HB3 -0.02 0.14 0.12 -0.04 2.98 3.17 1ozzA10 TYR 27 HD2 -0.01 0.14 -0.02 -0.04 7.15 7.22 1ozzA10 TYR 27 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.68 1ozzA10 LYS 28 H 0.10 0.26 0.15 -0.55 8.42 8.38 1ozzA10 LYS 28 HA 0.03 0.07 0.38 -0.75 4.32 4.06 1ozzA10 LYS 28 HB2 0.03 -0.04 -0.01 -0.04 1.87 1.82 1ozzA10 LYS 28 HB3 0.03 0.03 0.09 -0.04 1.79 1.91 1ozzA10 LYS 28 HG2 0.08 0.21 0.09 -0.04 1.46 1.79 1ozzA10 LYS 28 HG3 0.05 -0.15 0.01 -0.04 1.46 1.32 1ozzA10 LYS 28 HD2 0.03 0.04 -0.04 -0.04 1.69 1.69 1ozzA10 LYS 28 HD3 0.05 -0.08 -0.22 -0.04 1.68 1.39 1ozzA10 LYS 28 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.90 1ozzA10 LYS 28 HE3 0.04 -0.07 -0.09 -0.04 2.99 2.82 1ozzA10 GLY 29 H 0.06 0.19 -0.05 -0.55 8.43 8.09 1ozzA10 GLY 29 HA2 0.02 0.22 0.45 -0.51 4.01 4.18 1ozzA10 GLY 29 HA3 0.01 0.00 0.33 -0.51 4.01 3.85 1ozzA10 GLY 30 H -0.02 0.25 0.21 -0.55 8.43 8.32 1ozzA10 GLY 30 HA2 -0.22 0.09 0.69 -0.51 4.01 4.06 1ozzA10 GLY 30 HA3 -0.11 0.08 0.05 -0.51 4.01 3.53 1ozzA10 HIS 31 H -0.27 0.92 0.26 -0.55 8.41 8.77 1ozzA10 HIS 31 HA 0.04 0.05 0.77 -0.75 4.63 4.73 1ozzA10 HIS 31 HB2 0.05 0.12 0.01 -0.04 3.26 3.39 1ozzA10 HIS 31 HB3 0.03 0.02 -0.07 -0.04 3.20 3.15 1ozzA10 HIS 31 HD2 0.03 -0.01 -0.11 -0.04 6.97 6.83 1ozzA10 HIS 31 HE1 0.00 -0.01 -0.10 -0.04 7.75 7.60 1ozzA10 CYS 32 H 0.15 0.13 0.18 -0.55 8.50 8.41 1ozzA10 CYS 32 HA 0.22 0.12 0.68 -0.75 4.58 4.85 1ozzA10 CYS 32 HB2 0.10 -0.01 0.21 -0.04 2.97 3.22 1ozzA10 CYS 32 HB3 0.11 0.20 -0.06 -0.04 2.97 3.18 1ozzA10 GLY 33 H 0.54 0.65 0.23 -0.55 8.43 9.31 1ozzA10 GLY 33 HA2 0.09 0.32 0.78 -0.51 4.01 4.69 1ozzA10 GLY 33 HA3 0.13 -0.05 0.31 -0.51 4.01 3.89 1ozzA10 SER 34 H -0.02 0.14 0.06 -0.55 8.46 8.09 1ozzA10 SER 34 HA 0.11 0.08 0.29 -0.75 4.49 4.22 1ozzA10 SER 34 HB2 0.33 0.05 0.04 -0.04 3.95 4.33 1ozzA10 SER 34 HB3 0.28 -0.05 0.20 -0.04 3.93 4.32 1ozzA10 PHE 35 H 0.29 0.10 0.16 -0.55 8.34 8.34 1ozzA10 PHE 35 HA 0.04 0.08 0.48 -0.75 4.62 4.46 1ozzA10 PHE 35 HB2 0.05 0.03 0.15 -0.04 3.15 3.33 1ozzA10 PHE 35 HB3 0.06 -0.04 0.24 -0.04 3.06 3.28 1ozzA10 PHE 35 HD2 0.03 -0.01 0.03 -0.04 7.28 7.29 1ozzA10 PHE 35 HE2 0.02 0.01 -0.01 -0.04 7.38 7.36 1ozzA10 PHE 35 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 1ozzA10 ALA 36 H -0.13 0.21 0.20 -0.55 8.40 8.14 1ozzA10 ALA 36 HA -0.17 0.03 0.38 -0.75 4.34 3.82 1ozzA10 ALA 36 HB3 -0.38 0.01 -0.08 -0.04 1.41 0.92 1ozzA10 ASN 37 H -0.03 0.35 0.32 -0.55 8.53 8.63 1ozzA10 ASN 37 HA 0.10 0.17 0.01 -0.75 4.76 4.28 1ozzA10 ASN 37 HB2 0.07 -0.10 0.16 -0.04 2.88 2.96 1ozzA10 ASN 37 HB3 0.03 0.22 -0.02 -0.04 2.79 2.98 1ozzA10 ASN 37 HD21 -0.01 0.09 -0.20 -0.04 7.03 6.87 1ozzA10 ASN 37 HD22 -0.01 -0.03 -0.08 -0.04 7.74 7.58 1ozzA10 VAL 38 H 0.12 0.42 0.11 -0.55 8.24 8.34 1ozzA10 VAL 38 HA 0.10 0.10 0.46 -0.75 4.13 4.04 1ozzA10 VAL 38 HB 0.13 -0.03 0.03 -0.04 2.12 2.21 1ozzA10 VAL 38 HG13 0.19 0.08 0.09 -0.04 0.97 1.29 1ozzA10 VAL 38 HG23 0.22 0.04 0.12 -0.04 0.95 1.29 1ozzA10 ASN 39 H 0.20 0.27 -0.09 -0.55 8.53 8.36 1ozzA10 ASN 39 HA -0.05 0.19 1.09 -0.75 4.76 5.24 1ozzA10 ASN 39 HB2 0.37 -0.09 -0.09 -0.04 2.88 3.02 1ozzA10 ASN 39 HB3 -0.47 0.14 -0.02 -0.04 2.79 2.40 1ozzA10 ASN 39 HD21 0.35 -0.06 -0.04 -0.04 7.03 7.24 1ozzA10 ASN 39 HD22 0.14 0.02 -0.03 -0.04 7.74 7.83 1ozzA10 CYS 40 H -0.23 0.64 0.07 -0.55 8.50 8.43 1ozzA10 CYS 40 HA -0.00 0.07 0.52 -0.75 4.58 4.40 1ozzA10 CYS 40 HB2 -0.09 0.10 -0.22 -0.04 2.97 2.73 1ozzA10 CYS 40 HB3 -0.19 -0.04 -0.19 -0.04 2.97 2.52 1ozzA10 TRP 41 H 0.20 0.55 0.11 -0.55 7.97 8.28 1ozzA10 TRP 41 HA -0.09 0.27 0.87 -0.75 4.62 4.91 1ozzA10 TRP 41 HB2 0.08 0.09 0.09 -0.04 3.23 3.45 1ozzA10 TRP 41 HB3 -0.02 0.03 -0.18 -0.04 3.23 3.03 1ozzA10 TRP 41 HD1 0.07 -0.03 -0.05 -0.04 7.22 7.17 1ozzA10 TRP 41 HE1 0.04 -0.10 -0.25 -0.04 10.20 9.86 1ozzA10 TRP 41 HE3 -0.01 0.04 -0.57 -0.04 7.59 7.00 1ozzA10 TRP 41 HZ2 0.03 -0.06 -0.06 -0.04 7.44 7.31 1ozzA10 TRP 41 HZ3 0.01 0.15 0.01 -0.04 7.13 7.26 1ozzA10 TRP 41 HH2 0.01 -0.00 -0.02 -0.04 7.19 7.14 1ozzA10 CYS 42 H -0.12 0.94 0.25 -0.55 8.50 9.02 1ozzA10 CYS 42 HA -0.21 0.00 0.74 -0.75 4.58 4.36 1ozzA10 CYS 42 HB2 -0.61 -0.03 0.14 -0.04 2.97 2.43 1ozzA10 CYS 42 HB3 -0.68 0.11 0.03 -0.04 2.97 2.39 1ozzA10 GLU 43 H -0.12 0.52 0.13 -0.55 8.60 8.59 1ozzA10 GLU 43 HA -0.03 0.04 0.43 -0.75 4.29 3.97 1ozzA10 GLU 43 HB2 0.00 -0.12 0.03 -0.04 2.09 1.96 1ozzA10 GLU 43 HB3 0.03 0.03 -0.05 -0.04 1.99 1.95 1ozzA10 GLU 43 HG2 -0.27 -0.03 -0.19 -0.04 2.34 1.82 1ozzA10 GLU 43 HG3 0.01 -0.01 -0.14 -0.04 2.34 2.16 1ozzA10 THR 44 H 0.06 0.13 0.12 -0.55 8.28 8.05 1ozzA10 THR 44 HA 0.14 0.23 0.65 -0.75 4.39 4.66 1ozzA10 THR 44 HB 0.07 0.02 0.10 -0.04 4.32 4.46 1ozzA10 THR 44 HG23 0.08 0.01 0.03 -0.04 1.22 1.30