============================================================================= 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 -6.155 12.660 -1.285 -99.200 -91.000 TRP6 9 1.020 -6.884 14.872 -0.923 -99.200 -91.000 TYR 14 0.840 -5.028 8.207 -1.144 -99.200 -91.000 TYR 27 0.840 1.557 -9.061 -2.807 -99.200 -91.000 HIS 31 0.900 4.656 -2.511 6.254 -99.200 -91.000 PHE 35 1.000 10.766 11.720 3.433 -99.200 -91.000 TRP 41 1.040 6.786 0.266 1.439 -99.200 -91.000 TRP6 41 1.020 8.201 -0.130 -0.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ozzA1 ASP 1 HA 0.12 -0.01 0.26 -0.75 4.63 4.24 1ozzA1 ASP 1 HB2 -0.04 -0.06 -0.09 -0.04 2.71 2.48 1ozzA1 ASP 1 HB3 0.28 -0.04 -0.23 -0.04 2.70 2.68 1ozzA1 LYS 2 H 0.05 0.60 0.20 -0.55 8.42 8.71 1ozzA1 LYS 2 HA 0.13 0.15 0.83 -0.75 4.32 4.67 1ozzA1 LYS 2 HB2 0.01 0.01 0.01 -0.04 1.87 1.86 1ozzA1 LYS 2 HB3 -0.46 -0.06 0.09 -0.04 1.79 1.31 1ozzA1 LYS 2 HG2 -0.05 -0.00 -0.11 -0.04 1.46 1.26 1ozzA1 LYS 2 HG3 -0.12 0.06 -0.38 -0.04 1.46 0.98 1ozzA1 LYS 2 HD2 0.05 0.03 -0.01 -0.04 1.69 1.71 1ozzA1 LYS 2 HD3 0.06 -0.02 0.08 -0.04 1.68 1.76 1ozzA1 LYS 2 HE2 0.14 -0.01 -0.04 -0.04 2.99 3.05 1ozzA1 LYS 2 HE3 0.22 0.00 -0.04 -0.04 2.99 3.13 1ozzA1 LEU 3 H -0.00 0.20 0.19 -0.55 8.37 8.20 1ozzA1 LEU 3 HA -0.57 0.32 0.89 -0.75 4.35 4.24 1ozzA1 LEU 3 HB2 -1.49 0.01 0.02 -0.04 1.64 0.13 1ozzA1 LEU 3 HB3 -0.31 0.00 0.16 -0.04 1.64 1.44 1ozzA1 LEU 3 HG -0.37 -0.04 -0.21 -0.04 1.64 0.98 1ozzA1 LEU 3 HD13 -0.87 0.09 0.06 -0.04 0.93 0.17 1ozzA1 LEU 3 HD23 -0.35 -0.01 -0.04 -0.04 0.89 0.45 1ozzA1 ILE 4 H -0.31 0.31 0.22 -0.55 8.25 7.92 1ozzA1 ILE 4 HA -0.13 0.13 0.60 -0.75 4.18 4.04 1ozzA1 ILE 4 HB -0.08 -0.00 0.15 -0.04 1.89 1.92 1ozzA1 ILE 4 HG12 -0.15 0.01 -0.16 -0.04 1.49 1.14 1ozzA1 ILE 4 HG13 -0.22 0.01 -0.27 -0.04 1.21 0.69 1ozzA1 ILE 4 HG23 -0.06 0.03 -0.07 -0.04 0.93 0.80 1ozzA1 ILE 4 HD13 -0.14 0.01 -0.28 -0.04 0.88 0.42 1ozzA1 GLY 5 H -0.25 0.09 0.14 -0.55 8.43 7.87 1ozzA1 GLY 5 HA2 -0.10 0.13 0.45 -0.51 4.01 3.98 1ozzA1 GLY 5 HA3 -0.12 0.12 0.46 -0.51 4.01 3.96 1ozzA1 SER 6 H -0.04 0.74 0.13 -0.55 8.46 8.75 1ozzA1 SER 6 HA -0.08 0.02 0.90 -0.75 4.49 4.58 1ozzA1 SER 6 HB2 0.10 0.02 -0.22 -0.04 3.95 3.81 1ozzA1 SER 6 HB3 0.05 -0.02 0.04 -0.04 3.93 3.97 1ozzA1 CYS 7 H -0.01 0.57 0.21 -0.55 8.50 8.72 1ozzA1 CYS 7 HA 0.01 0.17 0.48 -0.75 4.58 4.49 1ozzA1 CYS 7 HB2 -0.02 -0.13 -0.32 -0.04 2.97 2.46 1ozzA1 CYS 7 HB3 0.04 0.24 -0.13 -0.04 2.97 3.08 1ozzA1 VAL 8 H 0.10 0.25 0.09 -0.55 8.24 8.14 1ozzA1 VAL 8 HA 0.16 0.10 0.60 -0.75 4.13 4.24 1ozzA1 VAL 8 HB 0.05 0.06 0.10 -0.04 2.12 2.29 1ozzA1 VAL 8 HG13 0.04 -0.03 0.02 -0.04 0.97 0.96 1ozzA1 VAL 8 HG23 0.04 -0.01 -0.01 -0.04 0.95 0.93 1ozzA1 TRP 9 H 0.18 0.14 0.16 -0.55 7.97 7.90 1ozzA1 TRP 9 HA -1.17 0.04 0.43 -0.75 4.62 3.17 1ozzA1 TRP 9 HB2 -0.40 0.03 0.12 -0.04 3.23 2.94 1ozzA1 TRP 9 HB3 -0.23 0.00 0.14 -0.04 3.23 3.11 1ozzA1 TRP 9 HD1 -1.49 -0.01 0.01 -0.04 7.22 5.68 1ozzA1 TRP 9 HE1 -0.14 0.01 -0.01 -0.04 10.20 10.01 1ozzA1 TRP 9 HE3 -0.11 -0.01 -0.02 -0.04 7.59 7.42 1ozzA1 TRP 9 HZ2 -0.06 0.00 -0.02 -0.04 7.44 7.33 1ozzA1 TRP 9 HZ3 -0.06 0.00 -0.02 -0.04 7.13 7.02 1ozzA1 TRP 9 HH2 -0.04 0.00 -0.01 -0.04 7.19 7.09 1ozzA1 GLY 10 H -0.53 0.19 0.11 -0.55 8.43 7.65 1ozzA1 GLY 10 HA2 -0.61 -0.01 0.34 -0.51 4.01 3.22 1ozzA1 GLY 10 HA3 -0.38 0.21 0.85 -0.51 4.01 4.18 1ozzA1 ALA 11 H -0.09 0.26 -0.31 -0.55 8.40 7.71 1ozzA1 ALA 11 HA -0.05 0.04 0.42 -0.75 4.34 3.99 1ozzA1 ALA 11 HB3 0.01 0.06 0.01 -0.04 1.41 1.44 1ozzA1 VAL 12 H -0.02 0.08 0.14 -0.55 8.24 7.88 1ozzA1 VAL 12 HA -0.01 0.03 0.42 -0.75 4.13 3.82 1ozzA1 VAL 12 HB -0.02 0.02 0.14 -0.04 2.12 2.22 1ozzA1 VAL 12 HG13 -0.02 0.00 -0.00 -0.04 0.97 0.91 1ozzA1 VAL 12 HG23 -0.01 0.00 0.03 -0.04 0.95 0.93 1ozzA1 ASN 13 H 0.02 0.11 0.19 -0.55 8.53 8.30 1ozzA1 ASN 13 HA 0.02 0.06 0.35 -0.75 4.76 4.42 1ozzA1 ASN 13 HB2 -0.03 0.15 0.09 -0.04 2.88 3.05 1ozzA1 ASN 13 HB3 -0.04 0.07 0.17 -0.04 2.79 2.95 1ozzA1 ASN 13 HD21 -0.03 0.08 -0.02 -0.04 7.03 7.03 1ozzA1 ASN 13 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.64 1ozzA1 TYR 14 H 0.15 0.02 0.03 -0.55 8.29 7.94 1ozzA1 TYR 14 HA 0.01 0.24 0.41 -0.75 4.56 4.47 1ozzA1 TYR 14 HB2 0.06 0.10 0.06 -0.04 3.06 3.24 1ozzA1 TYR 14 HB3 0.09 -0.08 0.08 -0.04 2.98 3.04 1ozzA1 TYR 14 HD2 0.16 0.13 -0.30 -0.04 7.15 7.10 1ozzA1 TYR 14 HE2 0.08 0.21 -0.20 -0.04 6.85 6.89 1ozzA1 THR 15 H -0.38 0.77 0.11 -0.55 8.28 8.23 1ozzA1 THR 15 HA -0.42 -0.00 0.57 -0.75 4.39 3.79 1ozzA1 THR 15 HB -0.14 0.15 -0.21 -0.04 4.32 4.08 1ozzA1 THR 15 HG23 -0.14 0.02 -0.17 -0.04 1.22 0.89 1ozzA1 SER 16 H -0.61 0.16 0.03 -0.55 8.46 7.49 1ozzA1 SER 16 HA -0.17 0.22 0.53 -0.75 4.49 4.32 1ozzA1 SER 16 HB2 -0.04 0.06 0.09 -0.04 3.95 4.02 1ozzA1 SER 16 HB3 -0.13 -0.04 0.12 -0.04 3.93 3.84 1ozzA1 ASN 17 H -0.14 0.11 -0.13 -0.55 8.53 7.82 1ozzA1 ASN 17 HA -0.05 0.12 0.49 -0.75 4.76 4.57 1ozzA1 ASN 17 HB2 -0.06 0.06 0.10 -0.04 2.88 2.94 1ozzA1 ASN 17 HB3 -0.04 -0.10 0.14 -0.04 2.79 2.75 1ozzA1 ASN 17 HD21 -0.05 0.01 0.03 -0.04 7.03 6.97 1ozzA1 ASN 17 HD22 -0.03 0.06 0.00 -0.04 7.74 7.72 1ozzA1 CYS 18 H -0.06 0.77 -0.17 -0.55 8.50 8.50 1ozzA1 CYS 18 HA -0.08 0.11 0.14 -0.75 4.58 4.00 1ozzA1 CYS 18 HB2 -0.06 0.20 -0.03 -0.04 2.97 3.04 1ozzA1 CYS 18 HB3 -0.02 -0.04 -0.00 -0.04 2.97 2.87 1ozzA1 ASN 19 H -0.01 0.14 -0.15 -0.55 8.53 7.96 1ozzA1 ASN 19 HA 0.02 0.01 0.41 -0.75 4.76 4.46 1ozzA1 ASN 19 HB2 0.03 0.14 0.17 -0.04 2.88 3.18 1ozzA1 ASN 19 HB3 0.01 -0.08 0.11 -0.04 2.79 2.79 1ozzA1 ASN 19 HD21 0.04 0.09 0.13 -0.04 7.03 7.24 1ozzA1 ASN 19 HD22 0.03 0.06 0.06 -0.04 7.74 7.85 1ozzA1 ALA 20 H -0.01 0.04 -0.21 -0.55 8.40 7.67 1ozzA1 ALA 20 HA 0.01 0.11 0.38 -0.75 4.34 4.08 1ozzA1 ALA 20 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1ozzA1 GLU 21 H -0.03 0.60 -0.28 -0.55 8.60 8.34 1ozzA1 GLU 21 HA -0.01 0.02 0.32 -0.75 4.29 3.87 1ozzA1 GLU 21 HB2 -0.06 -0.03 -0.04 -0.04 2.09 1.93 1ozzA1 GLU 21 HB3 -0.06 0.07 0.03 -0.04 1.99 1.99 1ozzA1 GLU 21 HG2 -0.07 0.03 -0.16 -0.04 2.34 2.09 1ozzA1 GLU 21 HG3 -0.03 -0.00 -0.35 -0.04 2.34 1.91 1ozzA1 CYS 22 H -0.01 0.48 -0.28 -0.55 8.50 8.14 1ozzA1 CYS 22 HA 0.04 0.02 0.30 -0.75 4.58 4.19 1ozzA1 CYS 22 HB2 0.03 0.05 -0.26 -0.04 2.97 2.75 1ozzA1 CYS 22 HB3 0.04 0.01 -0.15 -0.04 2.97 2.83 1ozzA1 LYS 23 H 0.05 0.37 -0.28 -0.55 8.42 8.00 1ozzA1 LYS 23 HA 0.07 0.41 0.44 -0.75 4.32 4.49 1ozzA1 LYS 23 HB2 0.03 -0.00 0.15 -0.04 1.87 2.00 1ozzA1 LYS 23 HB3 0.03 -0.04 0.00 -0.04 1.79 1.73 1ozzA1 LYS 23 HG2 0.05 0.26 0.02 -0.04 1.46 1.75 1ozzA1 LYS 23 HG3 0.04 0.08 0.04 -0.04 1.46 1.58 1ozzA1 LYS 23 HD2 0.02 -0.02 0.02 -0.04 1.69 1.68 1ozzA1 LYS 23 HD3 0.03 -0.06 0.02 -0.04 1.68 1.63 1ozzA1 LYS 23 HE2 0.02 -0.10 -0.31 -0.04 2.99 2.56 1ozzA1 LYS 23 HE3 0.02 0.05 0.00 -0.04 2.99 3.02 1ozzA1 ARG 24 H 0.03 0.61 -0.17 -0.55 8.46 8.38 1ozzA1 ARG 24 HA 0.02 -0.00 0.37 -0.75 4.34 3.97 1ozzA1 ARG 24 HB2 0.01 -0.01 0.08 -0.04 1.90 1.93 1ozzA1 ARG 24 HB3 0.01 0.08 0.11 -0.04 1.80 1.96 1ozzA1 ARG 24 HG2 0.01 -0.02 0.04 -0.04 1.67 1.65 1ozzA1 ARG 24 HG3 0.00 -0.08 -0.02 -0.04 1.67 1.52 1ozzA1 ARG 24 HD2 0.01 0.09 -0.41 -0.04 3.22 2.87 1ozzA1 ARG 24 HD3 0.01 -0.07 -0.07 -0.04 3.22 3.05 1ozzA1 ARG 25 H 0.07 0.50 -0.20 -0.55 8.46 8.27 1ozzA1 ARG 25 HA 0.05 -0.01 0.43 -0.75 4.34 4.05 1ozzA1 ARG 25 HB2 0.22 0.02 0.14 -0.04 1.90 2.24 1ozzA1 ARG 25 HB3 0.18 -0.06 -0.04 -0.04 1.80 1.84 1ozzA1 ARG 25 HG2 0.05 -0.06 -0.00 -0.04 1.67 1.61 1ozzA1 ARG 25 HG3 0.04 0.22 0.04 -0.04 1.67 1.93 1ozzA1 ARG 25 HD2 0.02 -0.05 -0.16 -0.04 3.22 2.99 1ozzA1 ARG 25 HD3 0.06 -0.03 -0.06 -0.04 3.22 3.15 1ozzA1 GLY 26 H 0.17 0.46 0.04 -0.55 8.43 8.55 1ozzA1 GLY 26 HA2 -0.04 0.08 0.21 -0.51 4.01 3.74 1ozzA1 GLY 26 HA3 -0.14 0.05 0.63 -0.51 4.01 4.03 1ozzA1 TYR 27 H 0.16 0.52 0.24 -0.55 8.29 8.66 1ozzA1 TYR 27 HA 0.02 0.13 0.87 -0.75 4.56 4.83 1ozzA1 TYR 27 HB2 0.02 -0.04 -0.09 -0.04 3.06 2.91 1ozzA1 TYR 27 HB3 0.04 0.13 0.05 -0.04 2.98 3.15 1ozzA1 TYR 27 HD2 0.02 0.02 -0.14 -0.04 7.15 7.01 1ozzA1 TYR 27 HE2 0.02 -0.02 -0.12 -0.04 6.85 6.69 1ozzA1 LYS 28 H 0.14 0.20 0.17 -0.55 8.42 8.37 1ozzA1 LYS 28 HA 0.06 0.08 0.41 -0.75 4.32 4.11 1ozzA1 LYS 28 HB2 0.05 -0.02 0.00 -0.04 1.87 1.87 1ozzA1 LYS 28 HB3 0.05 0.01 0.11 -0.04 1.79 1.92 1ozzA1 LYS 28 HG2 0.10 0.03 0.14 -0.04 1.46 1.69 1ozzA1 LYS 28 HG3 0.11 -0.09 0.14 -0.04 1.46 1.58 1ozzA1 LYS 28 HD2 0.06 -0.05 -0.04 -0.04 1.69 1.62 1ozzA1 LYS 28 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.67 1ozzA1 LYS 28 HE2 0.09 -0.05 -0.19 -0.04 2.99 2.79 1ozzA1 LYS 28 HE3 0.05 -0.05 -0.06 -0.04 2.99 2.89 1ozzA1 GLY 29 H 0.13 0.20 -0.04 -0.55 8.43 8.18 1ozzA1 GLY 29 HA2 0.07 0.20 0.47 -0.51 4.01 4.24 1ozzA1 GLY 29 HA3 0.07 0.02 0.33 -0.51 4.01 3.92 1ozzA1 GLY 30 H 0.07 0.24 0.23 -0.55 8.43 8.43 1ozzA1 GLY 30 HA2 0.08 0.13 0.81 -0.51 4.01 4.51 1ozzA1 GLY 30 HA3 0.01 0.10 0.10 -0.51 4.01 3.71 1ozzA1 HIS 31 H -0.09 0.86 0.23 -0.55 8.41 8.87 1ozzA1 HIS 31 HA 0.04 0.03 0.71 -0.75 4.63 4.67 1ozzA1 HIS 31 HB2 0.06 0.06 0.05 -0.04 3.26 3.38 1ozzA1 HIS 31 HB3 0.05 0.03 -0.19 -0.04 3.20 3.04 1ozzA1 HIS 31 HD2 0.07 -0.07 -0.12 -0.04 6.97 6.80 1ozzA1 HIS 31 HE1 -0.05 -0.04 -0.09 -0.04 7.75 7.53 1ozzA1 CYS 32 H 0.10 0.12 0.17 -0.55 8.50 8.34 1ozzA1 CYS 32 HA 0.04 0.09 0.67 -0.75 4.58 4.63 1ozzA1 CYS 32 HB2 0.07 -0.04 0.16 -0.04 2.97 3.12 1ozzA1 CYS 32 HB3 0.06 0.21 0.00 -0.04 2.97 3.21 1ozzA1 GLY 33 H 0.29 0.86 0.31 -0.55 8.43 9.35 1ozzA1 GLY 33 HA2 0.18 0.13 0.59 -0.51 4.01 4.40 1ozzA1 GLY 33 HA3 0.24 -0.00 0.35 -0.51 4.01 4.09 1ozzA1 SER 34 H 0.09 0.15 0.13 -0.55 8.46 8.29 1ozzA1 SER 34 HA 0.15 0.09 0.33 -0.75 4.49 4.30 1ozzA1 SER 34 HB2 0.99 0.05 -0.12 -0.04 3.95 4.83 1ozzA1 SER 34 HB3 0.40 0.11 0.22 -0.04 3.93 4.62 1ozzA1 PHE 35 H 0.32 0.14 0.18 -0.55 8.34 8.42 1ozzA1 PHE 35 HA 0.06 0.07 0.53 -0.75 4.62 4.52 1ozzA1 PHE 35 HB2 0.06 0.03 0.13 -0.04 3.15 3.33 1ozzA1 PHE 35 HB3 0.07 -0.00 0.16 -0.04 3.06 3.25 1ozzA1 PHE 35 HD2 0.03 -0.01 0.01 -0.04 7.28 7.27 1ozzA1 PHE 35 HE2 0.02 0.02 -0.02 -0.04 7.38 7.36 1ozzA1 PHE 35 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 1ozzA1 ALA 36 H -0.26 0.18 0.20 -0.55 8.40 7.97 1ozzA1 ALA 36 HA -0.24 0.05 0.30 -0.75 4.34 3.70 1ozzA1 ALA 36 HB3 -0.63 0.00 -0.02 -0.04 1.41 0.72 1ozzA1 ASN 37 H 0.01 0.22 -0.77 -0.55 8.53 7.44 1ozzA1 ASN 37 HA 0.10 0.18 0.08 -0.75 4.76 4.37 1ozzA1 ASN 37 HB2 0.01 0.10 -0.34 -0.04 2.88 2.61 1ozzA1 ASN 37 HB3 0.05 -0.05 0.09 -0.04 2.79 2.83 1ozzA1 ASN 37 HD21 0.07 -0.07 -0.07 -0.04 7.03 6.93 1ozzA1 ASN 37 HD22 0.07 0.00 -0.02 -0.04 7.74 7.75 1ozzA1 VAL 38 H 0.05 0.43 -0.32 -0.55 8.24 7.85 1ozzA1 VAL 38 HA 0.04 0.07 0.58 -0.75 4.13 4.06 1ozzA1 VAL 38 HB 0.04 -0.10 0.09 -0.04 2.12 2.12 1ozzA1 VAL 38 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.88 1ozzA1 VAL 38 HG23 0.12 -0.03 0.00 -0.04 0.95 1.00 1ozzA1 ASN 39 H 0.11 0.35 -0.05 -0.55 8.53 8.39 1ozzA1 ASN 39 HA -0.17 0.15 1.05 -0.75 4.76 5.03 1ozzA1 ASN 39 HB2 0.16 -0.04 -0.04 -0.04 2.88 2.91 1ozzA1 ASN 39 HB3 -0.86 0.09 -0.11 -0.04 2.79 1.87 1ozzA1 ASN 39 HD21 0.25 -0.09 0.01 -0.04 7.03 7.16 1ozzA1 ASN 39 HD22 0.09 0.03 -0.03 -0.04 7.74 7.79 1ozzA1 CYS 40 H -0.35 0.62 0.32 -0.55 8.50 8.54 1ozzA1 CYS 40 HA -0.15 0.03 0.63 -0.75 4.58 4.33 1ozzA1 CYS 40 HB2 -0.13 0.03 -0.15 -0.04 2.97 2.67 1ozzA1 CYS 40 HB3 -0.22 0.19 0.02 -0.04 2.97 2.92 1ozzA1 TRP 41 H -0.11 0.63 0.14 -0.55 7.97 8.08 1ozzA1 TRP 41 HA -0.18 0.28 0.87 -0.75 4.62 4.83 1ozzA1 TRP 41 HB2 -0.67 0.07 0.07 -0.04 3.23 2.66 1ozzA1 TRP 41 HB3 -0.20 0.02 -0.18 -0.04 3.23 2.83 1ozzA1 TRP 41 HD1 -0.16 0.04 -0.08 -0.04 7.22 6.98 1ozzA1 TRP 41 HE1 -0.01 -0.09 -0.41 -0.04 10.20 9.65 1ozzA1 TRP 41 HE3 -0.07 0.04 -0.61 -0.04 7.59 6.91 1ozzA1 TRP 41 HZ2 0.01 -0.08 -0.06 -0.04 7.44 7.26 1ozzA1 TRP 41 HZ3 -0.02 0.10 -0.02 -0.04 7.13 7.14 1ozzA1 TRP 41 HH2 -0.01 -0.01 -0.03 -0.04 7.19 7.11 1ozzA1 CYS 42 H -0.10 0.90 0.26 -0.55 8.50 9.01 1ozzA1 CYS 42 HA -0.05 0.04 0.81 -0.75 4.58 4.63 1ozzA1 CYS 42 HB2 -0.63 -0.03 0.12 -0.04 2.97 2.38 1ozzA1 CYS 42 HB3 -0.53 0.08 -0.02 -0.04 2.97 2.46 1ozzA1 GLU 43 H 0.09 0.54 0.20 -0.55 8.60 8.88 1ozzA1 GLU 43 HA 0.14 0.06 0.51 -0.75 4.29 4.25 1ozzA1 GLU 43 HB2 0.12 -0.12 0.12 -0.04 2.09 2.17 1ozzA1 GLU 43 HB3 0.10 0.08 -0.00 -0.04 1.99 2.13 1ozzA1 GLU 43 HG2 0.23 0.05 -0.09 -0.04 2.34 2.49 1ozzA1 GLU 43 HG3 0.23 -0.05 -0.20 -0.04 2.34 2.28 1ozzA1 THR 44 H 0.12 0.18 0.17 -0.55 8.28 8.21 1ozzA1 THR 44 HA 0.37 0.12 0.20 -0.75 4.39 4.33 1ozzA1 THR 44 HB 0.10 -0.00 0.08 -0.04 4.32 4.46 1ozzA1 THR 44 HG23 0.15 0.01 0.03 -0.04 1.22 1.37