============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 3 0.900 5.688 9.968 -21.815 -99.200 -91.000 PHE 20 1.000 -1.777 -6.501 3.885 -99.200 -91.000 PHE 31 1.000 5.747 9.544 0.299 -99.200 -91.000 HIS 62 0.900 -11.040 10.771 -5.969 -99.200 -91.000 HIS 65 0.900 -3.577 7.090 7.735 -99.200 -91.000 TYR 77 0.840 -5.315 -13.403 -3.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2os6A12 GLY 1 HA2 0.01 -0.05 0.20 -0.51 4.01 3.66 2os6A12 GLY 1 HA3 0.01 -0.09 0.21 -0.51 4.01 3.62 2os6A12 SER 2 H 0.01 0.10 0.10 -0.55 8.46 8.12 2os6A12 SER 2 HA 0.04 0.17 0.87 -0.75 4.49 4.82 2os6A12 SER 2 HB2 0.02 -0.10 0.09 -0.04 3.95 3.92 2os6A12 SER 2 HB3 0.01 -0.00 -0.02 -0.04 3.93 3.88 2os6A12 HIS 3 H 0.09 0.01 0.09 -0.55 8.41 8.05 2os6A12 HIS 3 HA -0.00 0.18 0.74 -0.75 4.63 4.79 2os6A12 HIS 3 HB2 -0.00 0.09 -0.20 -0.04 3.26 3.11 2os6A12 HIS 3 HB3 -0.00 -0.17 0.10 -0.04 3.20 3.08 2os6A12 HIS 3 HD2 -0.00 0.00 -0.01 -0.04 6.97 6.92 2os6A12 HIS 3 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 2os6A12 MET 4 H 0.16 0.04 0.14 -0.55 8.47 8.26 2os6A12 MET 4 HA 0.07 -0.01 0.41 -0.75 4.52 4.24 2os6A12 MET 4 HB2 0.03 0.14 -0.41 -0.04 2.15 1.88 2os6A12 MET 4 HB3 0.04 -0.03 0.05 -0.04 2.03 2.05 2os6A12 MET 4 HG2 0.01 0.05 -0.02 -0.04 2.63 2.63 2os6A12 MET 4 HG3 0.03 -0.02 0.07 -0.04 2.56 2.60 2os6A12 MET 4 HE3 0.01 0.02 -0.12 -0.04 2.10 1.96 2os6A12 GLY 5 H 0.05 0.10 0.09 -0.55 8.43 8.13 2os6A12 GLY 5 HA2 0.10 0.23 0.72 -0.51 4.01 4.55 2os6A12 GLY 5 HA3 0.04 -0.02 0.40 -0.51 4.01 3.92 2os6A12 LEU 6 H 0.04 0.22 -0.54 -0.55 8.37 7.55 2os6A12 LEU 6 HA 0.02 0.15 0.67 -0.75 4.35 4.43 2os6A12 LEU 6 HB2 0.01 0.01 0.01 -0.04 1.64 1.62 2os6A12 LEU 6 HB3 0.00 0.04 -0.00 -0.04 1.64 1.64 2os6A12 LEU 6 HG 0.01 0.17 0.09 -0.04 1.64 1.87 2os6A12 LEU 6 HD13 0.01 -0.06 -0.15 -0.04 0.93 0.69 2os6A12 LEU 6 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.81 2os6A12 VAL 7 H 0.01 0.29 0.11 -0.55 8.24 8.09 2os6A12 VAL 7 HA 0.01 0.17 0.91 -0.75 4.13 4.47 2os6A12 VAL 7 HB 0.01 0.05 -0.05 -0.04 2.12 2.09 2os6A12 VAL 7 HG13 0.01 0.01 -0.18 -0.04 0.97 0.77 2os6A12 VAL 7 HG23 0.01 -0.02 -0.27 -0.04 0.95 0.63 2os6A12 GLN 8 H -0.00 0.18 0.14 -0.55 8.47 8.24 2os6A12 GLN 8 HA 0.00 0.18 0.97 -0.75 4.36 4.75 2os6A12 GLN 8 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.12 2os6A12 GLN 8 HB3 -0.00 -0.03 0.01 -0.04 2.02 1.96 2os6A12 GLN 8 HG2 -0.00 -0.05 -0.12 -0.04 2.40 2.19 2os6A12 GLN 8 HG3 -0.00 0.07 -0.07 -0.04 2.39 2.35 2os6A12 GLN 8 HE21 -0.01 -0.04 -0.09 -0.04 6.97 6.79 2os6A12 GLN 8 HE22 -0.02 0.00 -0.06 -0.04 7.69 7.57 2os6A12 ARG 9 H 0.01 0.96 0.42 -0.55 8.46 9.30 2os6A12 ARG 9 HA 0.01 0.10 0.85 -0.75 4.34 4.55 2os6A12 ARG 9 HB2 0.01 -0.02 -0.23 -0.04 1.90 1.62 2os6A12 ARG 9 HB3 0.01 -0.02 -0.10 -0.04 1.80 1.64 2os6A12 ARG 9 HG2 0.01 0.04 -0.06 -0.04 1.67 1.63 2os6A12 ARG 9 HG3 0.01 0.03 0.05 -0.04 1.67 1.72 2os6A12 ARG 9 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.14 2os6A12 ARG 9 HD3 0.01 -0.02 -0.10 -0.04 3.22 3.07 2os6A12 CYS 10 H 0.01 0.19 0.12 -0.55 8.50 8.27 2os6A12 CYS 10 HA 0.01 0.10 0.88 -0.75 4.58 4.82 2os6A12 CYS 10 HB2 0.01 -0.02 -0.03 -0.04 2.97 2.89 2os6A12 CYS 10 HB3 0.01 0.02 0.09 -0.04 2.97 3.05 2os6A12 VAL 11 H 0.02 0.72 0.36 -0.55 8.24 8.80 2os6A12 VAL 11 HA 0.03 0.22 0.92 -0.75 4.13 4.54 2os6A12 VAL 11 HB 0.02 0.04 -0.15 -0.04 2.12 2.00 2os6A12 VAL 11 HG13 0.03 0.01 0.04 -0.04 0.97 1.01 2os6A12 VAL 11 HG23 0.03 0.04 -0.38 -0.04 0.95 0.60 2os6A12 ILE 12 H 0.03 0.31 0.14 -0.55 8.25 8.18 2os6A12 ILE 12 HA 0.07 0.19 1.02 -0.75 4.18 4.71 2os6A12 ILE 12 HB 0.05 0.05 0.13 -0.04 1.89 2.07 2os6A12 ILE 12 HG12 0.06 -0.01 -0.10 -0.04 1.49 1.40 2os6A12 ILE 12 HG13 0.05 -0.11 -0.27 -0.04 1.21 0.83 2os6A12 ILE 12 HG23 0.13 -0.00 -0.32 -0.04 0.93 0.70 2os6A12 ILE 12 HD13 0.03 0.05 0.00 -0.04 0.88 0.92 2os6A12 ILE 13 H 0.10 0.56 0.34 -0.55 8.25 8.71 2os6A12 ILE 13 HA 0.07 0.20 0.82 -0.75 4.18 4.51 2os6A12 ILE 13 HB 0.23 -0.01 -0.14 -0.04 1.89 1.92 2os6A12 ILE 13 HG12 0.11 0.03 0.04 -0.04 1.49 1.63 2os6A12 ILE 13 HG13 0.19 -0.01 0.20 -0.04 1.21 1.55 2os6A12 ILE 13 HG23 0.09 -0.01 -0.21 -0.04 0.93 0.77 2os6A12 ILE 13 HD13 0.24 -0.01 -0.10 -0.04 0.88 0.97 2os6A12 GLN 14 H 0.01 0.22 0.13 -0.55 8.47 8.29 2os6A12 GLN 14 HA 0.11 0.12 0.93 -0.75 4.36 4.77 2os6A12 GLN 14 HB2 -0.05 -0.02 0.00 -0.04 2.15 2.04 2os6A12 GLN 14 HB3 -0.01 0.03 -0.06 -0.04 2.02 1.93 2os6A12 GLN 14 HG2 0.06 -0.03 -0.33 -0.04 2.40 2.06 2os6A12 GLN 14 HG3 -0.02 0.08 -0.09 -0.04 2.39 2.32 2os6A12 GLN 14 HE21 -0.08 0.07 -0.07 -0.04 6.97 6.86 2os6A12 GLN 14 HE22 -0.16 -0.01 -0.05 -0.04 7.69 7.43 2os6A12 LYS 15 H -0.12 0.54 -0.02 -0.55 8.42 8.27 2os6A12 LYS 15 HA -0.70 -0.09 0.45 -0.75 4.32 3.23 2os6A12 LYS 15 HB2 -0.51 0.37 0.29 -0.04 1.87 1.97 2os6A12 LYS 15 HB3 -0.16 -0.11 0.18 -0.04 1.79 1.66 2os6A12 LYS 15 HG2 -0.48 -0.21 0.07 -0.04 1.46 0.80 2os6A12 LYS 15 HG3 -0.22 0.09 0.07 -0.04 1.46 1.37 2os6A12 LYS 15 HD2 -0.06 -0.03 -0.09 -0.04 1.69 1.46 2os6A12 LYS 15 HD3 -0.10 0.08 -0.16 -0.04 1.68 1.45 2os6A12 LYS 15 HE2 0.06 -0.07 0.02 -0.04 2.99 2.96 2os6A12 LYS 15 HE3 0.04 0.12 -0.02 -0.04 2.99 3.09 2os6A12 ASP 16 H -0.24 0.08 0.14 -0.55 8.40 7.83 2os6A12 ASP 16 HA -0.08 0.27 0.84 -0.75 4.63 4.91 2os6A12 ASP 16 HB2 -0.09 0.14 -0.02 -0.04 2.71 2.70 2os6A12 ASP 16 HB3 -0.06 -0.18 0.11 -0.04 2.70 2.52 2os6A12 ASP 17 H -0.04 0.19 0.16 -0.55 8.40 8.16 2os6A12 ASP 17 HA -0.03 0.14 0.42 -0.75 4.63 4.41 2os6A12 ASP 17 HB2 -0.02 0.00 0.17 -0.04 2.71 2.82 2os6A12 ASP 17 HB3 -0.02 0.02 0.04 -0.04 2.70 2.70 2os6A12 ASN 18 H -0.04 0.03 -0.14 -0.55 8.53 7.84 2os6A12 ASN 18 HA -0.01 0.12 0.50 -0.75 4.76 4.62 2os6A12 ASN 18 HB2 -0.02 -0.05 0.12 -0.04 2.88 2.89 2os6A12 ASN 18 HB3 -0.02 0.05 -0.00 -0.04 2.79 2.77 2os6A12 ASN 18 HD21 0.00 0.01 0.20 -0.04 7.03 7.19 2os6A12 ASN 18 HD22 0.00 -0.02 0.05 -0.04 7.74 7.74 2os6A12 GLY 19 H -0.06 0.11 -0.56 -0.55 8.43 7.37 2os6A12 GLY 19 HA2 -0.08 0.14 0.32 -0.51 4.01 3.88 2os6A12 GLY 19 HA3 0.02 0.13 0.62 -0.51 4.01 4.27 2os6A12 PHE 20 H 0.22 0.19 0.15 -0.55 8.34 8.34 2os6A12 PHE 20 HA 0.01 0.09 0.40 -0.75 4.62 4.36 2os6A12 PHE 20 HB2 -0.01 -0.05 0.16 -0.04 3.15 3.21 2os6A12 PHE 20 HB3 -0.00 0.01 -0.07 -0.04 3.06 2.95 2os6A12 PHE 20 HD2 0.00 -0.07 -0.02 -0.04 7.28 7.15 2os6A12 PHE 20 HE2 0.00 0.06 -0.04 -0.04 7.38 7.37 2os6A12 PHE 20 HZ -0.00 0.48 0.02 -0.04 7.32 7.78 2os6A12 GLY 21 H 0.16 0.10 0.01 -0.55 8.43 8.16 2os6A12 GLY 21 HA2 0.06 0.07 0.29 -0.51 4.01 3.92 2os6A12 GLY 21 HA3 0.05 0.07 0.43 -0.51 4.01 4.05 2os6A12 LEU 22 H 0.06 0.18 0.04 -0.55 8.37 8.11 2os6A12 LEU 22 HA 0.02 0.17 0.82 -0.75 4.35 4.61 2os6A12 LEU 22 HB2 0.01 0.05 -0.14 -0.04 1.64 1.53 2os6A12 LEU 22 HB3 0.05 0.06 -0.15 -0.04 1.64 1.56 2os6A12 LEU 22 HG 0.10 -0.19 -0.22 -0.04 1.64 1.29 2os6A12 LEU 22 HD13 -0.07 0.01 -0.16 -0.04 0.93 0.67 2os6A12 LEU 22 HD23 0.14 0.02 -0.18 -0.04 0.89 0.83 2os6A12 THR 23 H -0.00 0.86 0.32 -0.55 8.28 8.91 2os6A12 THR 23 HA -0.03 0.17 1.00 -0.75 4.39 4.78 2os6A12 THR 23 HB -0.03 0.08 0.07 -0.04 4.32 4.40 2os6A12 THR 23 HG23 0.00 0.03 -0.11 -0.04 1.22 1.10 2os6A12 VAL 24 H -0.07 0.22 0.19 -0.55 8.24 8.03 2os6A12 VAL 24 HA -0.16 0.16 0.98 -0.75 4.13 4.35 2os6A12 VAL 24 HB -0.13 0.09 -0.13 -0.04 2.12 1.91 2os6A12 VAL 24 HG13 -0.07 -0.02 -0.33 -0.04 0.97 0.51 2os6A12 VAL 24 HG23 -0.09 0.01 -0.05 -0.04 0.95 0.78 2os6A12 SER 25 H -0.54 0.62 0.29 -0.55 8.46 8.28 2os6A12 SER 25 HA -0.25 0.16 0.87 -0.75 4.49 4.51 2os6A12 SER 25 HB2 -0.37 -0.02 -0.09 -0.04 3.95 3.42 2os6A12 SER 25 HB3 -1.67 0.09 0.07 -0.04 3.93 2.38 2os6A12 GLY 26 H -0.11 0.08 0.16 -0.55 8.43 8.02 2os6A12 GLY 26 HA2 0.16 0.00 0.30 -0.51 4.01 3.96 2os6A12 GLY 26 HA3 0.24 0.21 0.60 -0.51 4.01 4.54 2os6A12 ASP 27 H 0.09 0.09 -0.12 -0.55 8.40 7.92 2os6A12 ASP 27 HA 0.02 0.22 0.68 -0.75 4.63 4.80 2os6A12 ASP 27 HB2 0.02 0.09 0.00 -0.04 2.71 2.78 2os6A12 ASP 27 HB3 0.03 0.04 -0.07 -0.04 2.70 2.65 2os6A12 ASN 28 H 0.02 0.04 0.10 -0.55 8.53 8.14 2os6A12 ASN 28 HA -0.03 0.05 0.43 -0.75 4.76 4.46 2os6A12 ASN 28 HB2 0.00 -0.07 0.19 -0.04 2.88 2.96 2os6A12 ASN 28 HB3 -0.01 0.04 0.05 -0.04 2.79 2.84 2os6A12 ASN 28 HD21 -0.02 -0.07 0.08 -0.04 7.03 6.98 2os6A12 ASN 28 HD22 -0.06 0.10 0.10 -0.04 7.74 7.83 2os6A12 PRO 29 HA 0.03 0.20 0.56 -0.51 4.44 4.73 2os6A12 PRO 29 HB2 0.04 0.05 0.10 -0.04 2.28 2.43 2os6A12 PRO 29 HB3 0.02 0.01 0.01 -0.04 2.02 2.02 2os6A12 PRO 29 HG2 0.06 0.00 0.04 -0.04 2.03 2.09 2os6A12 PRO 29 HG3 0.02 0.03 0.03 -0.04 2.03 2.07 2os6A12 PRO 29 HD2 0.07 -0.17 -0.12 -0.04 3.68 3.42 2os6A12 PRO 29 HD3 0.02 0.05 0.14 -0.04 3.65 3.83 2os6A12 VAL 30 H 0.04 0.45 -0.25 -0.55 8.24 7.93 2os6A12 VAL 30 HA 0.06 -0.01 0.26 -0.75 4.13 3.68 2os6A12 VAL 30 HB 0.00 0.14 0.04 -0.04 2.12 2.27 2os6A12 VAL 30 HG13 -0.07 -0.06 -0.24 -0.04 0.97 0.56 2os6A12 VAL 30 HG23 -0.01 -0.00 -0.07 -0.04 0.95 0.82 2os6A12 PHE 31 H -0.19 0.76 0.39 -0.55 8.34 8.75 2os6A12 PHE 31 HA -0.00 0.14 1.23 -0.75 4.62 5.24 2os6A12 PHE 31 HB2 0.00 0.07 0.03 -0.04 3.15 3.21 2os6A12 PHE 31 HB3 -0.00 0.07 -0.02 -0.04 3.06 3.07 2os6A12 PHE 31 HD2 0.00 0.13 -0.06 -0.04 7.28 7.31 2os6A12 PHE 31 HE2 0.00 -0.06 -0.11 -0.04 7.38 7.16 2os6A12 PHE 31 HZ 0.00 -0.04 -0.06 -0.04 7.32 7.19 2os6A12 VAL 32 H 0.07 0.41 0.19 -0.55 8.24 8.35 2os6A12 VAL 32 HA -0.07 0.10 0.78 -0.75 4.13 4.19 2os6A12 VAL 32 HB 0.03 -0.10 0.16 -0.04 2.12 2.17 2os6A12 VAL 32 HG13 0.00 -0.00 -0.27 -0.04 0.97 0.66 2os6A12 VAL 32 HG23 0.00 -0.02 -0.11 -0.04 0.95 0.79 2os6A12 GLN 33 H -0.06 0.50 0.37 -0.55 8.47 8.73 2os6A12 GLN 33 HA 0.09 0.11 0.59 -0.75 4.36 4.39 2os6A12 GLN 33 HB2 -0.03 0.03 0.07 -0.04 2.15 2.18 2os6A12 GLN 33 HB3 -0.01 -0.10 0.15 -0.04 2.02 2.01 2os6A12 GLN 33 HG2 0.03 -0.03 -0.04 -0.04 2.40 2.31 2os6A12 GLN 33 HG3 0.05 0.01 -0.05 -0.04 2.39 2.36 2os6A12 GLN 33 HE21 0.07 -0.01 -0.02 -0.04 6.97 6.97 2os6A12 GLN 33 HE22 0.11 0.00 -0.02 -0.04 7.69 7.75 2os6A12 SER 34 H 0.00 0.19 0.23 -0.55 8.46 8.33 2os6A12 SER 34 HA 0.02 0.19 0.86 -0.75 4.49 4.81 2os6A12 SER 34 HB2 0.02 0.07 -0.11 -0.04 3.95 3.89 2os6A12 SER 34 HB3 0.01 -0.05 0.00 -0.04 3.93 3.85 2os6A12 VAL 35 H 0.02 0.25 0.10 -0.55 8.24 8.06 2os6A12 VAL 35 HA 0.02 0.15 0.90 -0.75 4.13 4.45 2os6A12 VAL 35 HB 0.03 0.03 -0.11 -0.04 2.12 2.03 2os6A12 VAL 35 HG13 0.02 0.01 -0.30 -0.04 0.97 0.67 2os6A12 VAL 35 HG23 0.02 0.01 -0.41 -0.04 0.95 0.53 2os6A12 LYS 36 H 0.03 0.97 0.31 -0.55 8.42 9.17 2os6A12 LYS 36 HA 0.02 0.01 0.44 -0.75 4.32 4.03 2os6A12 LYS 36 HB2 0.03 0.18 0.31 -0.04 1.87 2.35 2os6A12 LYS 36 HB3 0.02 -0.11 0.03 -0.04 1.79 1.68 2os6A12 LYS 36 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 2os6A12 LYS 36 HG3 0.02 -0.00 0.00 -0.04 1.46 1.44 2os6A12 LYS 36 HD2 0.02 -0.00 -0.08 -0.04 1.69 1.58 2os6A12 LYS 36 HD3 0.01 0.06 -0.10 -0.04 1.68 1.61 2os6A12 LYS 36 HE2 0.01 0.10 0.00 -0.04 2.99 3.07 2os6A12 LYS 36 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 2os6A12 GLU 37 H 0.01 0.20 0.31 -0.55 8.60 8.57 2os6A12 GLU 37 HA 0.01 0.10 0.38 -0.75 4.29 4.03 2os6A12 GLU 37 HB2 0.01 -0.05 0.18 -0.04 2.09 2.19 2os6A12 GLU 37 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 2os6A12 GLU 37 HG2 0.01 0.01 0.07 -0.04 2.34 2.39 2os6A12 GLU 37 HG3 0.01 0.03 0.11 -0.04 2.34 2.44 2os6A12 ASP 38 H 0.01 -0.00 -0.46 -0.55 8.40 7.39 2os6A12 ASP 38 HA 0.00 0.26 0.87 -0.75 4.63 5.02 2os6A12 ASP 38 HB2 0.00 -0.05 0.08 -0.04 2.71 2.70 2os6A12 ASP 38 HB3 -0.00 0.02 0.18 -0.04 2.70 2.86 2os6A12 GLY 39 H 0.01 0.40 -0.22 -0.55 8.43 8.07 2os6A12 GLY 39 HA2 -0.01 0.19 0.75 -0.51 4.01 4.43 2os6A12 GLY 39 HA3 0.01 0.03 0.31 -0.51 4.01 3.84 2os6A12 ALA 40 H -0.02 0.28 0.17 -0.55 8.40 8.29 2os6A12 ALA 40 HA -0.02 0.05 0.38 -0.75 4.34 3.99 2os6A12 ALA 40 HB3 -0.07 -0.01 0.18 -0.04 1.41 1.48 2os6A12 ALA 41 H 0.04 0.35 -0.10 -0.55 8.40 8.14 2os6A12 ALA 41 HA 0.06 0.02 0.32 -0.75 4.34 3.99 2os6A12 ALA 41 HB3 0.06 -0.00 -0.02 -0.04 1.41 1.41 2os6A12 MET 42 H 0.02 0.19 -0.10 -0.55 8.47 8.03 2os6A12 MET 42 HA 0.02 0.27 0.40 -0.75 4.52 4.46 2os6A12 MET 42 HB2 0.02 -0.04 -0.11 -0.04 2.15 1.97 2os6A12 MET 42 HB3 0.01 -0.02 0.07 -0.04 2.03 2.05 2os6A12 MET 42 HG2 0.01 -0.02 0.17 -0.04 2.63 2.75 2os6A12 MET 42 HG3 0.01 -0.00 -0.13 -0.04 2.56 2.40 2os6A12 MET 42 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 2os6A12 ARG 43 H 0.01 0.68 -0.06 -0.55 8.46 8.54 2os6A12 ARG 43 HA 0.00 0.04 0.39 -0.75 4.34 4.01 2os6A12 ARG 43 HB2 -0.01 -0.05 0.04 -0.04 1.90 1.84 2os6A12 ARG 43 HB3 -0.01 -0.02 -0.00 -0.04 1.80 1.73 2os6A12 ARG 43 HG2 -0.01 -0.14 -0.36 -0.04 1.67 1.12 2os6A12 ARG 43 HG3 -0.00 0.25 0.02 -0.04 1.67 1.89 2os6A12 ARG 43 HD2 -0.02 0.04 -0.20 -0.04 3.22 3.00 2os6A12 ARG 43 HD3 -0.02 -0.05 -0.09 -0.04 3.22 3.02 2os6A12 ALA 44 H 0.01 0.36 -0.48 -0.55 8.40 7.75 2os6A12 ALA 44 HA 0.01 0.05 0.61 -0.75 4.34 4.25 2os6A12 ALA 44 HB3 0.03 -0.03 0.11 -0.04 1.41 1.48 2os6A12 GLY 45 H 0.02 0.31 -0.35 -0.55 8.43 7.86 2os6A12 GLY 45 HA2 0.01 0.03 0.21 -0.51 4.01 3.75 2os6A12 GLY 45 HA3 0.01 0.13 0.86 -0.51 4.01 4.51 2os6A12 VAL 46 H 0.02 0.61 0.16 -0.55 8.24 8.48 2os6A12 VAL 46 HA 0.02 0.09 0.67 -0.75 4.13 4.16 2os6A12 VAL 46 HB 0.03 -0.18 -0.19 -0.04 2.12 1.74 2os6A12 VAL 46 HG13 0.03 -0.00 -0.22 -0.04 0.97 0.74 2os6A12 VAL 46 HG23 0.04 0.00 -0.15 -0.04 0.95 0.80 2os6A12 GLN 47 H 0.02 0.19 0.03 -0.55 8.47 8.16 2os6A12 GLN 47 HA 0.02 0.15 0.72 -0.75 4.36 4.50 2os6A12 GLN 47 HB2 0.02 0.05 -0.05 -0.04 2.15 2.13 2os6A12 GLN 47 HB3 0.02 0.12 -0.11 -0.04 2.02 2.00 2os6A12 GLN 47 HG2 0.01 -0.07 0.04 -0.04 2.40 2.35 2os6A12 GLN 47 HG3 0.01 0.05 -0.13 -0.04 2.39 2.28 2os6A12 GLN 47 HE21 0.01 0.03 -0.06 -0.04 6.97 6.91 2os6A12 GLN 47 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 2os6A12 THR 48 H 0.02 0.11 0.08 -0.55 8.28 7.95 2os6A12 THR 48 HA 0.03 -0.02 0.35 -0.75 4.39 3.99 2os6A12 THR 48 HB 0.02 0.00 0.18 -0.04 4.32 4.48 2os6A12 THR 48 HG23 0.03 0.00 0.12 -0.04 1.22 1.33 2os6A12 GLY 49 H 0.05 0.22 0.17 -0.55 8.43 8.32 2os6A12 GLY 49 HA2 0.08 0.08 0.42 -0.51 4.01 4.08 2os6A12 GLY 49 HA3 0.04 0.08 0.80 -0.51 4.01 4.42 2os6A12 ASP 50 H 0.07 0.27 0.30 -0.55 8.40 8.49 2os6A12 ASP 50 HA 0.04 0.26 0.96 -0.75 4.63 5.14 2os6A12 ASP 50 HB2 0.04 0.05 0.07 -0.04 2.71 2.82 2os6A12 ASP 50 HB3 0.04 -0.10 -0.02 -0.04 2.70 2.57 2os6A12 ARG 51 H 0.04 0.58 0.29 -0.55 8.46 8.81 2os6A12 ARG 51 HA 0.12 0.24 1.12 -0.75 4.34 5.06 2os6A12 ARG 51 HB2 0.03 0.17 0.13 -0.04 1.90 2.19 2os6A12 ARG 51 HB3 0.04 -0.04 0.10 -0.04 1.80 1.86 2os6A12 ARG 51 HG2 0.07 0.09 -0.08 -0.04 1.67 1.71 2os6A12 ARG 51 HG3 0.06 -0.01 -0.25 -0.04 1.67 1.43 2os6A12 ARG 51 HD2 -0.00 -0.01 -0.11 -0.04 3.22 3.06 2os6A12 ARG 51 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.08 2os6A12 ILE 52 H 0.05 0.06 -0.03 -0.55 8.25 7.78 2os6A12 ILE 52 HA 0.02 -0.07 0.65 -0.75 4.18 4.01 2os6A12 ILE 52 HB 0.01 -0.07 -0.04 -0.04 1.89 1.75 2os6A12 ILE 52 HG12 0.00 0.12 -0.14 -0.04 1.49 1.43 2os6A12 ILE 52 HG13 -0.01 -0.07 -0.17 -0.04 1.21 0.92 2os6A12 ILE 52 HG23 -0.01 0.04 -0.18 -0.04 0.93 0.75 2os6A12 ILE 52 HD13 -0.01 -0.04 -0.50 -0.04 0.88 0.29 2os6A12 ILE 53 H 0.01 0.50 0.57 -0.55 8.25 8.78 2os6A12 ILE 53 HA 0.00 0.22 0.91 -0.75 4.18 4.56 2os6A12 ILE 53 HB -0.00 -0.02 0.07 -0.04 1.89 1.89 2os6A12 ILE 53 HG12 0.00 -0.02 -0.07 -0.04 1.49 1.36 2os6A12 ILE 53 HG13 0.01 0.19 -0.05 -0.04 1.21 1.31 2os6A12 ILE 53 HG23 -0.01 -0.03 -0.04 -0.04 0.93 0.81 2os6A12 ILE 53 HD13 -0.00 -0.02 -0.10 -0.04 0.88 0.71 2os6A12 LYS 54 H -0.00 0.70 0.37 -0.55 8.42 8.94 2os6A12 LYS 54 HA -0.01 0.09 0.86 -0.75 4.32 4.50 2os6A12 LYS 54 HB2 -0.00 -0.13 -0.00 -0.04 1.87 1.70 2os6A12 LYS 54 HB3 -0.01 0.01 -0.29 -0.04 1.79 1.46 2os6A12 LYS 54 HG2 -0.01 0.00 -0.11 -0.04 1.46 1.29 2os6A12 LYS 54 HG3 -0.01 -0.02 -0.68 -0.04 1.46 0.70 2os6A12 LYS 54 HD2 -0.01 -0.04 -0.07 -0.04 1.69 1.53 2os6A12 LYS 54 HD3 -0.01 0.02 -0.08 -0.04 1.68 1.58 2os6A12 LYS 54 HE2 -0.02 0.02 -0.08 -0.04 2.99 2.87 2os6A12 LYS 54 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 2os6A12 VAL 55 H -0.01 0.68 -0.01 -0.55 8.24 8.35 2os6A12 VAL 55 HA -0.01 0.04 0.90 -0.75 4.13 4.31 2os6A12 VAL 55 HB -0.03 0.02 -0.08 -0.04 2.12 1.99 2os6A12 VAL 55 HG13 -0.03 0.05 -0.26 -0.04 0.97 0.69 2os6A12 VAL 55 HG23 -0.03 0.08 0.02 -0.04 0.95 0.99 2os6A12 ASN 56 H 0.00 0.41 0.01 -0.55 8.53 8.40 2os6A12 ASN 56 HA 0.00 0.11 0.42 -0.75 4.76 4.55 2os6A12 ASN 56 HB2 -0.01 -0.02 -0.36 -0.04 2.88 2.45 2os6A12 ASN 56 HB3 -0.02 0.04 0.26 -0.04 2.79 3.03 2os6A12 ASN 56 HD21 -0.04 0.03 0.05 -0.04 7.03 7.03 2os6A12 ASN 56 HD22 -0.07 0.05 0.09 -0.04 7.74 7.77 2os6A12 GLY 57 H 0.00 0.05 -0.35 -0.55 8.43 7.59 2os6A12 GLY 57 HA2 0.00 -0.01 0.26 -0.51 4.01 3.75 2os6A12 GLY 57 HA3 -0.00 0.19 0.59 -0.51 4.01 4.28 2os6A12 THR 58 H -0.01 0.39 -0.75 -0.55 8.28 7.37 2os6A12 THR 58 HA 0.00 0.03 0.57 -0.75 4.39 4.23 2os6A12 THR 58 HB -0.01 0.11 0.15 -0.04 4.32 4.53 2os6A12 THR 58 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 2os6A12 LEU 59 H 0.00 0.17 0.24 -0.55 8.37 8.23 2os6A12 LEU 59 HA -0.02 0.05 0.49 -0.75 4.35 4.12 2os6A12 LEU 59 HB2 -0.05 0.06 0.11 -0.04 1.64 1.72 2os6A12 LEU 59 HB3 -0.02 0.07 0.16 -0.04 1.64 1.82 2os6A12 LEU 59 HG -0.01 -0.12 0.04 -0.04 1.64 1.51 2os6A12 LEU 59 HD13 -0.10 0.03 -0.02 -0.04 0.93 0.80 2os6A12 LEU 59 HD23 0.04 0.01 0.12 -0.04 0.89 1.01 2os6A12 VAL 60 H -0.03 0.49 0.31 -0.55 8.24 8.47 2os6A12 VAL 60 HA -0.02 0.04 0.77 -0.75 4.13 4.18 2os6A12 VAL 60 HB -0.02 0.02 0.16 -0.04 2.12 2.24 2os6A12 VAL 60 HG13 -0.03 -0.03 -0.10 -0.04 0.97 0.77 2os6A12 VAL 60 HG23 -0.02 0.02 -0.16 -0.04 0.95 0.76 2os6A12 THR 61 H -0.10 0.12 -0.55 -0.55 8.28 7.20 2os6A12 THR 61 HA -0.08 0.24 0.74 -0.75 4.39 4.54 2os6A12 THR 61 HB -0.16 -0.04 0.18 -0.04 4.32 4.26 2os6A12 THR 61 HG23 -0.08 0.02 0.02 -0.04 1.22 1.14 2os6A12 HIS 62 H 0.00 0.01 -0.28 -0.55 8.41 7.59 2os6A12 HIS 62 HA 0.00 0.18 0.72 -0.75 4.63 4.78 2os6A12 HIS 62 HB2 -0.00 -0.02 0.01 -0.04 3.26 3.21 2os6A12 HIS 62 HB3 -0.00 -0.01 -0.06 -0.04 3.20 3.08 2os6A12 HIS 62 HD2 -0.00 -0.01 -0.06 -0.04 6.97 6.85 2os6A12 HIS 62 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 2os6A12 SER 63 H 0.08 0.04 0.07 -0.55 8.46 8.10 2os6A12 SER 63 HA 0.03 -0.01 0.37 -0.75 4.49 4.13 2os6A12 SER 63 HB2 -0.00 0.06 0.03 -0.04 3.95 4.00 2os6A12 SER 63 HB3 -0.00 -0.07 -0.02 -0.04 3.93 3.80 2os6A12 ASN 64 H 0.01 0.04 0.16 -0.55 8.53 8.19 2os6A12 ASN 64 HA 0.04 0.24 0.44 -0.75 4.76 4.72 2os6A12 ASN 64 HB2 0.01 0.03 0.17 -0.04 2.88 3.05 2os6A12 ASN 64 HB3 0.03 -0.21 0.12 -0.04 2.79 2.69 2os6A12 ASN 64 HD21 0.03 -0.08 0.07 -0.04 7.03 7.01 2os6A12 ASN 64 HD22 0.02 0.08 0.05 -0.04 7.74 7.85 2os6A12 HIS 65 H 0.11 0.17 0.17 -0.55 8.41 8.32 2os6A12 HIS 65 HA -0.03 0.23 0.45 -0.75 4.63 4.52 2os6A12 HIS 65 HB2 -0.02 0.12 0.13 -0.04 3.26 3.45 2os6A12 HIS 65 HB3 -0.02 -0.08 0.20 -0.04 3.20 3.27 2os6A12 HIS 65 HD2 -0.05 0.08 0.03 -0.04 6.97 6.98 2os6A12 HIS 65 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.66 2os6A12 LEU 66 H 0.08 0.11 0.03 -0.55 8.37 8.06 2os6A12 LEU 66 HA -0.25 0.15 0.48 -0.75 4.35 3.98 2os6A12 LEU 66 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 2os6A12 LEU 66 HB3 -0.02 0.07 0.04 -0.04 1.64 1.69 2os6A12 LEU 66 HG 0.17 0.02 0.00 -0.04 1.64 1.79 2os6A12 LEU 66 HD13 0.15 -0.01 0.05 -0.04 0.93 1.08 2os6A12 LEU 66 HD23 0.04 0.02 0.01 -0.04 0.89 0.93 2os6A12 GLU 67 H -0.03 -0.04 -0.50 -0.55 8.60 7.48 2os6A12 GLU 67 HA -0.04 0.14 0.41 -0.75 4.29 4.05 2os6A12 GLU 67 HB2 -0.01 -0.14 0.09 -0.04 2.09 1.99 2os6A12 GLU 67 HB3 -0.02 0.08 -0.06 -0.04 1.99 1.95 2os6A12 GLU 67 HG2 -0.01 0.08 0.02 -0.04 2.34 2.39 2os6A12 GLU 67 HG3 -0.01 -0.02 -0.00 -0.04 2.34 2.27 2os6A12 VAL 68 H -0.07 0.59 -0.22 -0.55 8.24 8.00 2os6A12 VAL 68 HA -0.06 0.04 0.37 -0.75 4.13 3.73 2os6A12 VAL 68 HB -0.04 0.05 -0.00 -0.04 2.12 2.09 2os6A12 VAL 68 HG13 -0.11 0.05 0.04 -0.04 0.97 0.91 2os6A12 VAL 68 HG23 -0.06 -0.01 -0.07 -0.04 0.95 0.76 2os6A12 VAL 69 H -0.18 0.38 -0.22 -0.55 8.24 7.67 2os6A12 VAL 69 HA -0.19 0.05 0.39 -0.75 4.13 3.63 2os6A12 VAL 69 HB -0.27 0.06 0.10 -0.04 2.12 1.97 2os6A12 VAL 69 HG13 -0.23 -0.01 0.06 -0.04 0.97 0.75 2os6A12 VAL 69 HG23 -0.17 -0.01 -0.04 -0.04 0.95 0.70 2os6A12 LYS 70 H -0.11 0.38 -0.32 -0.55 8.42 7.82 2os6A12 LYS 70 HA -0.06 0.02 0.38 -0.75 4.32 3.91 2os6A12 LYS 70 HB2 -0.05 0.15 0.18 -0.04 1.87 2.10 2os6A12 LYS 70 HB3 -0.05 0.05 0.11 -0.04 1.79 1.86 2os6A12 LYS 70 HG2 -0.02 -0.02 -0.04 -0.04 1.46 1.33 2os6A12 LYS 70 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 2os6A12 LYS 70 HD2 -0.02 0.00 0.00 -0.04 1.69 1.64 2os6A12 LYS 70 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.63 2os6A12 LYS 70 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2os6A12 LYS 70 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2os6A12 LEU 71 H -0.07 0.45 -0.29 -0.55 8.37 7.92 2os6A12 LEU 71 HA -0.03 0.03 0.42 -0.75 4.35 4.01 2os6A12 LEU 71 HB2 -0.04 0.15 0.15 -0.04 1.64 1.86 2os6A12 LEU 71 HB3 -0.05 0.05 0.03 -0.04 1.64 1.63 2os6A12 LEU 71 HG -0.03 -0.01 0.01 -0.04 1.64 1.58 2os6A12 LEU 71 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 2os6A12 LEU 71 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2os6A12 ILE 72 H -0.10 0.52 -0.11 -0.55 8.25 8.00 2os6A12 ILE 72 HA -0.06 0.02 0.36 -0.75 4.18 3.75 2os6A12 ILE 72 HB -0.28 0.04 0.09 -0.04 1.89 1.69 2os6A12 ILE 72 HG12 -0.11 0.27 0.07 -0.04 1.49 1.68 2os6A12 ILE 72 HG13 -0.14 -0.07 -0.08 -0.04 1.21 0.88 2os6A12 ILE 72 HG23 -0.37 -0.02 -0.14 -0.04 0.93 0.37 2os6A12 ILE 72 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.65 2os6A12 LYS 73 H -0.14 0.61 -0.15 -0.55 8.42 8.18 2os6A12 LYS 73 HA 0.08 0.02 0.43 -0.75 4.32 4.10 2os6A12 LYS 73 HB2 -0.07 0.15 0.15 -0.04 1.87 2.06 2os6A12 LYS 73 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.70 2os6A12 LYS 73 HG2 0.03 -0.05 0.06 -0.04 1.46 1.46 2os6A12 LYS 73 HG3 -0.18 -0.00 0.03 -0.04 1.46 1.27 2os6A12 LYS 73 HD2 0.02 0.03 -0.01 -0.04 1.69 1.68 2os6A12 LYS 73 HD3 0.05 -0.07 0.02 -0.04 1.68 1.63 2os6A12 LYS 73 HE2 -0.06 -0.05 -0.02 -0.04 2.99 2.82 2os6A12 LYS 73 HE3 -0.07 0.03 -0.13 -0.04 2.99 2.79 2os6A12 SER 74 H -0.01 0.32 -0.44 -0.55 8.46 7.78 2os6A12 SER 74 HA 0.02 -0.04 0.41 -0.75 4.49 4.13 2os6A12 SER 74 HB2 -0.01 0.21 0.24 -0.04 3.95 4.35 2os6A12 SER 74 HB3 -0.01 -0.05 -0.03 -0.04 3.93 3.81 2os6A12 GLY 75 H 0.04 0.28 -0.42 -0.55 8.43 7.79 2os6A12 GLY 75 HA2 -0.00 0.05 0.75 -0.51 4.01 4.30 2os6A12 GLY 75 HA3 -0.00 -0.02 0.21 -0.51 4.01 3.69 2os6A12 SER 76 H -0.04 0.06 0.14 -0.55 8.46 8.07 2os6A12 SER 76 HA 0.03 0.14 0.58 -0.75 4.49 4.49 2os6A12 SER 76 HB2 0.03 -0.03 0.25 -0.04 3.95 4.16 2os6A12 SER 76 HB3 0.22 -0.01 0.12 -0.04 3.93 4.22 2os6A12 TYR 77 H -0.20 0.10 0.18 -0.55 8.29 7.82 2os6A12 TYR 77 HA 0.04 0.40 1.24 -0.75 4.56 5.49 2os6A12 TYR 77 HB2 0.01 0.06 -0.14 -0.04 3.06 2.95 2os6A12 TYR 77 HB3 -0.02 -0.10 0.02 -0.04 2.98 2.84 2os6A12 TYR 77 HD2 -0.00 -0.02 -0.10 -0.04 7.15 6.99 2os6A12 TYR 77 HE2 0.00 0.00 -0.01 -0.04 6.85 6.81 2os6A12 VAL 78 H 0.17 0.81 0.32 -0.55 8.24 8.99 2os6A12 VAL 78 HA 0.00 0.10 0.68 -0.75 4.13 4.15 2os6A12 VAL 78 HB 0.01 -0.09 -0.08 -0.04 2.12 1.92 2os6A12 VAL 78 HG13 -0.03 0.04 -0.18 -0.04 0.97 0.75 2os6A12 VAL 78 HG23 0.09 0.03 -0.09 -0.04 0.95 0.95 2os6A12 ALA 79 H 0.03 0.18 0.13 -0.55 8.40 8.20 2os6A12 ALA 79 HA 0.06 0.22 0.78 -0.75 4.34 4.64 2os6A12 ALA 79 HB3 0.04 0.02 -0.03 -0.04 1.41 1.40 2os6A12 LEU 80 H 0.04 0.98 0.36 -0.55 8.37 9.20 2os6A12 LEU 80 HA 0.01 -0.19 0.95 -0.75 4.35 4.36 2os6A12 LEU 80 HB2 0.02 0.04 0.15 -0.04 1.64 1.81 2os6A12 LEU 80 HB3 0.00 0.25 0.13 -0.04 1.64 1.98 2os6A12 LEU 80 HG 0.00 -0.19 -0.09 -0.04 1.64 1.33 2os6A12 LEU 80 HD13 0.05 -0.00 -0.17 -0.04 0.93 0.76 2os6A12 LEU 80 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.76 2os6A12 THR 81 H 0.00 0.11 -0.03 -0.55 8.28 7.82 2os6A12 THR 81 HA 0.01 0.08 0.62 -0.75 4.39 4.34 2os6A12 THR 81 HB -0.00 -0.11 0.17 -0.04 4.32 4.34 2os6A12 THR 81 HG23 0.00 0.04 -0.11 -0.04 1.22 1.11 2os6A12 VAL 82 H 0.01 0.69 0.52 -0.55 8.24 8.91 2os6A12 VAL 82 HA 0.01 0.01 1.03 -0.75 4.13 4.43 2os6A12 VAL 82 HB 0.02 0.12 0.04 -0.04 2.12 2.26 2os6A12 VAL 82 HG13 0.02 0.02 -0.25 -0.04 0.97 0.72 2os6A12 VAL 82 HG23 0.02 0.03 -0.16 -0.04 0.95 0.80 2os6A12 GLN 83 H 0.02 0.40 0.14 -0.55 8.47 8.48 2os6A12 GLN 83 HA 0.01 0.16 1.10 -0.75 4.36 4.88 2os6A12 GLN 83 HB2 0.00 -0.06 -0.06 -0.04 2.15 1.99 2os6A12 GLN 83 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 2os6A12 GLN 83 HG2 0.01 0.09 0.02 -0.04 2.40 2.47 2os6A12 GLN 83 HG3 0.00 0.12 -0.07 -0.04 2.39 2.40 2os6A12 GLN 83 HE21 -0.01 -0.02 -0.24 -0.04 6.97 6.65 2os6A12 GLN 83 HE22 -0.02 0.00 -0.10 -0.04 7.69 7.53 2os6A12 GLY 84 H 0.01 0.48 0.23 -0.55 8.43 8.60 2os6A12 GLY 84 HA2 0.02 0.14 0.70 -0.51 4.01 4.35 2os6A12 GLY 84 HA3 0.02 0.00 0.39 -0.51 4.01 3.91 2os6A12 ARG 85 H 0.01 0.13 0.15 -0.55 8.46 8.20 2os6A12 ARG 85 HA 0.01 0.16 0.78 -0.75 4.34 4.53 2os6A12 ARG 85 HB2 0.01 -0.03 0.09 -0.04 1.90 1.93 2os6A12 ARG 85 HB3 0.01 0.08 0.05 -0.04 1.80 1.89 2os6A12 ARG 85 HG2 0.01 -0.02 -0.08 -0.04 1.67 1.54 2os6A12 ARG 85 HG3 0.01 0.00 0.03 -0.04 1.67 1.66 2os6A12 ARG 85 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 2os6A12 ARG 85 HD3 0.00 0.03 0.06 -0.04 3.22 3.27 2os6A12 PRO 86 HA 0.01 0.09 0.36 -0.51 4.44 4.40 2os6A12 PRO 86 HB2 0.01 0.04 -0.08 -0.04 2.28 2.21 2os6A12 PRO 86 HB3 0.01 0.11 0.09 -0.04 2.02 2.19 2os6A12 PRO 86 HG2 0.01 -0.04 0.10 -0.04 2.03 2.05 2os6A12 PRO 86 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 2os6A12 PRO 86 HD2 0.01 0.03 0.24 -0.04 3.68 3.92 2os6A12 PRO 86 HD3 0.01 0.17 0.23 -0.04 3.65 4.02 2os6A12 PRO 87 HA 0.01 -0.00 0.34 -0.51 4.44 4.27 2os6A12 PRO 87 HB2 0.01 0.00 0.18 -0.04 2.28 2.43 2os6A12 PRO 87 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 2os6A12 PRO 87 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 2os6A12 PRO 87 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2os6A12 PRO 87 HD2 0.01 0.07 0.16 -0.04 3.68 3.88 2os6A12 PRO 87 HD3 0.01 0.17 0.19 -0.04 3.65 3.98 2os6A12 GLY 88 H 0.01 0.09 0.12 -0.55 8.43 8.10 2os6A12 GLY 88 HA2 0.01 0.20 0.85 -0.51 4.01 4.55 2os6A12 GLY 88 HA3 0.01 -0.05 0.35 -0.51 4.01 3.80 2os6A12 SER 89 H 0.00 0.11 0.07 -0.55 8.46 8.10 2os6A12 SER 89 HA 0.00 0.21 0.51 -0.75 4.49 4.45 2os6A12 SER 89 HB2 0.00 0.00 0.06 -0.04 3.95 3.98 2os6A12 SER 89 HB3 0.00 0.12 -0.10 -0.04 3.93 3.91