============================================================================= 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 8.693 4.069 -25.151 -99.200 -91.000 PHE 20 1.000 -1.438 -6.808 3.612 -99.200 -91.000 PHE 31 1.000 8.808 7.385 -2.454 -99.200 -91.000 HIS 62 0.900 -12.555 10.703 -5.649 -99.200 -91.000 HIS 65 0.900 -4.500 6.822 7.832 -99.200 -91.000 TYR 77 0.840 -5.136 -12.934 -3.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2os6A1 GLY 1 HA2 0.00 -0.06 0.12 -0.51 4.01 3.56 2os6A1 GLY 1 HA3 -0.01 -0.08 0.21 -0.51 4.01 3.63 2os6A1 SER 2 H -0.01 0.06 0.09 -0.55 8.46 8.04 2os6A1 SER 2 HA 0.06 0.15 0.74 -0.75 4.49 4.68 2os6A1 SER 2 HB2 0.10 -0.04 0.06 -0.04 3.95 4.03 2os6A1 SER 2 HB3 0.02 0.01 0.04 -0.04 3.93 3.96 2os6A1 HIS 3 H 0.22 0.06 0.10 -0.55 8.41 8.25 2os6A1 HIS 3 HA 0.00 -0.04 0.41 -0.75 4.63 4.25 2os6A1 HIS 3 HB2 0.00 0.27 0.05 -0.04 3.26 3.54 2os6A1 HIS 3 HB3 0.00 0.01 0.07 -0.04 3.20 3.24 2os6A1 HIS 3 HD2 0.00 0.01 -0.01 -0.04 6.97 6.94 2os6A1 HIS 3 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 2os6A1 MET 4 H 0.03 0.08 0.13 -0.55 8.47 8.16 2os6A1 MET 4 HA 0.04 0.24 0.83 -0.75 4.52 4.87 2os6A1 MET 4 HB2 0.02 -0.05 0.04 -0.04 2.15 2.12 2os6A1 MET 4 HB3 0.01 0.00 -0.05 -0.04 2.03 1.96 2os6A1 MET 4 HG2 0.02 0.00 -0.05 -0.04 2.63 2.56 2os6A1 MET 4 HG3 0.02 0.00 -0.03 -0.04 2.56 2.51 2os6A1 MET 4 HE3 0.02 -0.04 -0.02 -0.04 2.10 2.02 2os6A1 GLY 5 H 0.02 0.19 0.01 -0.55 8.43 8.10 2os6A1 GLY 5 HA2 0.01 0.01 0.40 -0.51 4.01 3.91 2os6A1 GLY 5 HA3 0.00 0.19 0.86 -0.51 4.01 4.55 2os6A1 LEU 6 H 0.02 0.22 -0.16 -0.55 8.37 7.90 2os6A1 LEU 6 HA 0.02 0.31 0.87 -0.75 4.35 4.79 2os6A1 LEU 6 HB2 0.01 -0.07 0.03 -0.04 1.64 1.57 2os6A1 LEU 6 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.59 2os6A1 LEU 6 HG 0.02 0.14 -0.21 -0.04 1.64 1.55 2os6A1 LEU 6 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.82 2os6A1 LEU 6 HD23 0.03 0.04 0.04 -0.04 0.89 0.96 2os6A1 VAL 7 H 0.02 0.31 0.14 -0.55 8.24 8.15 2os6A1 VAL 7 HA 0.02 0.16 0.93 -0.75 4.13 4.48 2os6A1 VAL 7 HB 0.03 0.06 -0.11 -0.04 2.12 2.06 2os6A1 VAL 7 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 2os6A1 VAL 7 HG23 0.01 0.06 0.02 -0.04 0.95 1.00 2os6A1 GLN 8 H 0.01 0.14 0.18 -0.55 8.47 8.25 2os6A1 GLN 8 HA -0.00 0.23 1.06 -0.75 4.36 4.90 2os6A1 GLN 8 HB2 0.00 -0.05 0.09 -0.04 2.15 2.15 2os6A1 GLN 8 HB3 -0.00 0.01 -0.01 -0.04 2.02 1.98 2os6A1 GLN 8 HG2 0.00 0.06 -0.15 -0.04 2.40 2.28 2os6A1 GLN 8 HG3 0.01 -0.05 -0.14 -0.04 2.39 2.17 2os6A1 GLN 8 HE21 0.00 0.01 -0.12 -0.04 6.97 6.81 2os6A1 GLN 8 HE22 0.00 -0.03 -0.07 -0.04 7.69 7.55 2os6A1 ARG 9 H -0.01 0.99 0.42 -0.55 8.46 9.31 2os6A1 ARG 9 HA -0.01 0.08 0.73 -0.75 4.34 4.38 2os6A1 ARG 9 HB2 -0.01 -0.00 -0.31 -0.04 1.90 1.53 2os6A1 ARG 9 HB3 -0.02 -0.00 -0.11 -0.04 1.80 1.62 2os6A1 ARG 9 HG2 -0.01 0.07 -0.05 -0.04 1.67 1.64 2os6A1 ARG 9 HG3 -0.01 -0.04 0.13 -0.04 1.67 1.71 2os6A1 ARG 9 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 2os6A1 ARG 9 HD3 -0.01 -0.02 -0.12 -0.04 3.22 3.02 2os6A1 CYS 10 H -0.01 0.18 0.14 -0.55 8.50 8.25 2os6A1 CYS 10 HA -0.02 0.26 0.78 -0.75 4.58 4.85 2os6A1 CYS 10 HB2 -0.01 -0.02 -0.03 -0.04 2.97 2.87 2os6A1 CYS 10 HB3 -0.01 0.04 0.01 -0.04 2.97 2.96 2os6A1 VAL 11 H -0.03 0.69 0.34 -0.55 8.24 8.68 2os6A1 VAL 11 HA -0.02 0.26 0.93 -0.75 4.13 4.54 2os6A1 VAL 11 HB -0.05 -0.09 0.07 -0.04 2.12 2.00 2os6A1 VAL 11 HG13 -0.03 0.05 -0.35 -0.04 0.97 0.61 2os6A1 VAL 11 HG23 -0.04 0.03 -0.24 -0.04 0.95 0.66 2os6A1 ILE 12 H -0.02 0.31 0.14 -0.55 8.25 8.13 2os6A1 ILE 12 HA 0.01 0.15 0.77 -0.75 4.18 4.36 2os6A1 ILE 12 HB -0.02 0.05 0.13 -0.04 1.89 2.01 2os6A1 ILE 12 HG12 0.01 -0.01 -0.09 -0.04 1.49 1.36 2os6A1 ILE 12 HG13 0.01 -0.11 -0.26 -0.04 1.21 0.80 2os6A1 ILE 12 HG23 0.03 0.00 -0.26 -0.04 0.93 0.66 2os6A1 ILE 12 HD13 -0.02 0.03 0.01 -0.04 0.88 0.85 2os6A1 ILE 13 H -0.02 0.83 0.34 -0.55 8.25 8.85 2os6A1 ILE 13 HA 0.03 0.16 0.87 -0.75 4.18 4.49 2os6A1 ILE 13 HB -0.27 0.00 0.07 -0.04 1.89 1.65 2os6A1 ILE 13 HG12 -0.04 0.08 -0.21 -0.04 1.49 1.28 2os6A1 ILE 13 HG13 -0.09 0.06 -0.20 -0.04 1.21 0.94 2os6A1 ILE 13 HG23 0.08 0.02 -0.19 -0.04 0.93 0.79 2os6A1 ILE 13 HD13 -0.15 -0.03 -0.13 -0.04 0.88 0.54 2os6A1 GLN 14 H 0.12 0.17 0.16 -0.55 8.47 8.36 2os6A1 GLN 14 HA 0.31 0.12 0.81 -0.75 4.36 4.85 2os6A1 GLN 14 HB2 0.08 -0.02 -0.01 -0.04 2.15 2.16 2os6A1 GLN 14 HB3 0.12 0.04 -0.02 -0.04 2.02 2.11 2os6A1 GLN 14 HG2 -0.06 0.01 -0.07 -0.04 2.40 2.24 2os6A1 GLN 14 HG3 0.05 -0.02 -0.23 -0.04 2.39 2.15 2os6A1 GLN 14 HE21 -0.16 -0.04 -0.09 -0.04 6.97 6.63 2os6A1 GLN 14 HE22 -0.06 0.08 -0.05 -0.04 7.69 7.62 2os6A1 LYS 15 H 0.19 0.10 -0.04 -0.55 8.42 8.12 2os6A1 LYS 15 HA -0.12 -0.01 0.64 -0.75 4.32 4.08 2os6A1 LYS 15 HB2 -0.11 0.36 0.24 -0.04 1.87 2.32 2os6A1 LYS 15 HB3 -0.00 -0.13 0.20 -0.04 1.79 1.81 2os6A1 LYS 15 HG2 -0.11 -0.04 -0.02 -0.04 1.46 1.25 2os6A1 LYS 15 HG3 -0.18 0.04 -0.02 -0.04 1.46 1.26 2os6A1 LYS 15 HD2 -0.41 -0.12 0.06 -0.04 1.69 1.18 2os6A1 LYS 15 HD3 -0.73 0.09 0.07 -0.04 1.68 1.08 2os6A1 LYS 15 HE2 -0.14 -0.05 0.02 -0.04 2.99 2.78 2os6A1 LYS 15 HE3 -0.21 0.01 0.05 -0.04 2.99 2.80 2os6A1 ASP 16 H -0.08 0.10 0.15 -0.55 8.40 8.03 2os6A1 ASP 16 HA -0.01 0.28 0.88 -0.75 4.63 5.02 2os6A1 ASP 16 HB2 0.01 0.13 0.09 -0.04 2.71 2.90 2os6A1 ASP 16 HB3 -0.01 -0.19 0.18 -0.04 2.70 2.65 2os6A1 ASP 17 H -0.01 0.19 0.17 -0.55 8.40 8.20 2os6A1 ASP 17 HA -0.03 0.13 0.42 -0.75 4.63 4.40 2os6A1 ASP 17 HB2 -0.01 0.05 0.09 -0.04 2.71 2.79 2os6A1 ASP 17 HB3 -0.01 0.03 0.15 -0.04 2.70 2.83 2os6A1 ASN 18 H -0.02 0.03 -0.16 -0.55 8.53 7.83 2os6A1 ASN 18 HA -0.02 0.20 0.70 -0.75 4.76 4.89 2os6A1 ASN 18 HB2 -0.01 -0.01 0.05 -0.04 2.88 2.87 2os6A1 ASN 18 HB3 -0.00 0.02 -0.03 -0.04 2.79 2.74 2os6A1 ASN 18 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.90 2os6A1 ASN 18 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 2os6A1 GLY 19 H -0.07 0.11 -0.48 -0.55 8.43 7.45 2os6A1 GLY 19 HA2 -0.26 0.12 0.34 -0.51 4.01 3.70 2os6A1 GLY 19 HA3 -0.16 0.13 0.65 -0.51 4.01 4.11 2os6A1 PHE 20 H -0.31 0.18 0.17 -0.55 8.34 7.82 2os6A1 PHE 20 HA 0.01 0.16 0.49 -0.75 4.62 4.52 2os6A1 PHE 20 HB2 0.00 -0.06 0.11 -0.04 3.15 3.15 2os6A1 PHE 20 HB3 0.00 0.02 -0.08 -0.04 3.06 2.96 2os6A1 PHE 20 HD2 0.01 0.00 -0.12 -0.04 7.28 7.12 2os6A1 PHE 20 HE2 0.01 0.08 -0.23 -0.04 7.38 7.20 2os6A1 PHE 20 HZ -0.00 0.32 -0.11 -0.04 7.32 7.49 2os6A1 GLY 21 H 0.12 0.11 0.02 -0.55 8.43 8.12 2os6A1 GLY 21 HA2 0.05 0.08 0.29 -0.51 4.01 3.93 2os6A1 GLY 21 HA3 0.05 0.04 0.40 -0.51 4.01 4.00 2os6A1 LEU 22 H 0.08 0.20 0.07 -0.55 8.37 8.18 2os6A1 LEU 22 HA 0.03 0.10 0.77 -0.75 4.35 4.49 2os6A1 LEU 22 HB2 -0.00 0.12 -0.04 -0.04 1.64 1.67 2os6A1 LEU 22 HB3 0.02 0.02 -0.17 -0.04 1.64 1.47 2os6A1 LEU 22 HG 0.09 -0.16 -0.11 -0.04 1.64 1.42 2os6A1 LEU 22 HD13 -0.02 0.02 -0.28 -0.04 0.93 0.61 2os6A1 LEU 22 HD23 -0.06 0.03 -0.19 -0.04 0.89 0.63 2os6A1 THR 23 H 0.02 0.87 0.32 -0.55 8.28 8.94 2os6A1 THR 23 HA 0.03 0.18 0.98 -0.75 4.39 4.83 2os6A1 THR 23 HB 0.03 -0.21 0.18 -0.04 4.32 4.28 2os6A1 THR 23 HG23 0.04 0.02 0.01 -0.04 1.22 1.25 2os6A1 VAL 24 H 0.03 0.28 0.21 -0.55 8.24 8.21 2os6A1 VAL 24 HA 0.03 -0.01 0.99 -0.75 4.13 4.38 2os6A1 VAL 24 HB -0.02 -0.01 -0.24 -0.04 2.12 1.81 2os6A1 VAL 24 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.82 2os6A1 VAL 24 HG23 -0.01 0.03 -0.35 -0.04 0.95 0.59 2os6A1 SER 25 H 0.09 0.77 0.37 -0.55 8.46 9.14 2os6A1 SER 25 HA 0.06 0.13 0.85 -0.75 4.49 4.78 2os6A1 SER 25 HB2 0.07 0.05 -0.02 -0.04 3.95 4.01 2os6A1 SER 25 HB3 0.06 -0.04 0.13 -0.04 3.93 4.04 2os6A1 GLY 26 H 0.06 0.05 0.13 -0.55 8.43 8.12 2os6A1 GLY 26 HA2 0.04 -0.04 0.37 -0.51 4.01 3.88 2os6A1 GLY 26 HA3 0.07 0.24 0.75 -0.51 4.01 4.56 2os6A1 ASP 27 H 0.03 0.08 0.06 -0.55 8.40 8.02 2os6A1 ASP 27 HA 0.03 0.24 0.78 -0.75 4.63 4.93 2os6A1 ASP 27 HB2 0.02 -0.05 0.16 -0.04 2.71 2.80 2os6A1 ASP 27 HB3 0.03 -0.04 0.01 -0.04 2.70 2.66 2os6A1 ASN 28 H 0.02 0.15 0.16 -0.55 8.53 8.31 2os6A1 ASN 28 HA 0.02 0.06 0.24 -0.75 4.76 4.33 2os6A1 ASN 28 HB2 0.02 -0.03 -0.11 -0.04 2.88 2.72 2os6A1 ASN 28 HB3 0.02 0.03 0.10 -0.04 2.79 2.89 2os6A1 ASN 28 HD21 0.01 0.01 0.03 -0.04 7.03 7.05 2os6A1 ASN 28 HD22 0.00 0.03 0.06 -0.04 7.74 7.80 2os6A1 PRO 29 HA 0.04 0.07 0.47 -0.51 4.44 4.50 2os6A1 PRO 29 HB2 0.06 0.02 0.16 -0.04 2.28 2.48 2os6A1 PRO 29 HB3 0.03 -0.05 0.09 -0.04 2.02 2.05 2os6A1 PRO 29 HG2 0.04 0.02 0.06 -0.04 2.03 2.10 2os6A1 PRO 29 HG3 0.02 -0.04 0.06 -0.04 2.03 2.03 2os6A1 PRO 29 HD2 0.02 0.09 -0.12 -0.04 3.68 3.63 2os6A1 PRO 29 HD3 0.02 -0.02 0.12 -0.04 3.65 3.73 2os6A1 VAL 30 H 0.03 0.53 -0.21 -0.55 8.24 8.04 2os6A1 VAL 30 HA 0.07 -0.06 0.06 -0.75 4.13 3.45 2os6A1 VAL 30 HB 0.01 0.11 -0.01 -0.04 2.12 2.18 2os6A1 VAL 30 HG13 0.02 -0.03 -0.28 -0.04 0.97 0.64 2os6A1 VAL 30 HG23 0.02 0.04 -0.23 -0.04 0.95 0.73 2os6A1 PHE 31 H 0.16 0.61 0.36 -0.55 8.34 8.91 2os6A1 PHE 31 HA -0.00 0.20 1.25 -0.75 4.62 5.32 2os6A1 PHE 31 HB2 0.00 0.07 0.03 -0.04 3.15 3.21 2os6A1 PHE 31 HB3 0.00 -0.10 0.16 -0.04 3.06 3.08 2os6A1 PHE 31 HD2 0.00 -0.08 -0.20 -0.04 7.28 6.96 2os6A1 PHE 31 HE2 0.00 -0.03 -0.08 -0.04 7.38 7.24 2os6A1 PHE 31 HZ 0.00 0.03 -0.09 -0.04 7.32 7.22 2os6A1 VAL 32 H -0.50 0.59 0.29 -0.55 8.24 8.07 2os6A1 VAL 32 HA -0.06 -0.01 0.74 -0.75 4.13 4.04 2os6A1 VAL 32 HB -0.26 -0.18 0.19 -0.04 2.12 1.83 2os6A1 VAL 32 HG13 -0.07 0.00 -0.15 -0.04 0.97 0.71 2os6A1 VAL 32 HG23 -0.14 0.00 -0.07 -0.04 0.95 0.70 2os6A1 GLN 33 H 0.03 0.43 0.42 -0.55 8.47 8.81 2os6A1 GLN 33 HA 0.17 0.13 0.64 -0.75 4.36 4.54 2os6A1 GLN 33 HB2 0.09 -0.01 0.01 -0.04 2.15 2.20 2os6A1 GLN 33 HB3 0.05 -0.12 0.09 -0.04 2.02 2.00 2os6A1 GLN 33 HG2 0.08 0.03 -0.05 -0.04 2.40 2.42 2os6A1 GLN 33 HG3 0.08 0.01 -0.02 -0.04 2.39 2.41 2os6A1 GLN 33 HE21 0.05 0.01 -0.05 -0.04 6.97 6.93 2os6A1 GLN 33 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.63 2os6A1 SER 34 H 0.02 0.26 0.29 -0.55 8.46 8.49 2os6A1 SER 34 HA 0.01 0.16 0.73 -0.75 4.49 4.64 2os6A1 SER 34 HB2 0.03 0.04 -0.20 -0.04 3.95 3.78 2os6A1 SER 34 HB3 0.02 -0.05 -0.06 -0.04 3.93 3.79 2os6A1 VAL 35 H 0.01 0.25 0.10 -0.55 8.24 8.04 2os6A1 VAL 35 HA 0.01 0.11 0.91 -0.75 4.13 4.41 2os6A1 VAL 35 HB 0.00 -0.02 -0.22 -0.04 2.12 1.84 2os6A1 VAL 35 HG13 -0.02 0.05 -0.27 -0.04 0.97 0.68 2os6A1 VAL 35 HG23 -0.01 0.03 -0.45 -0.04 0.95 0.47 2os6A1 LYS 36 H 0.02 0.72 0.31 -0.55 8.42 8.92 2os6A1 LYS 36 HA 0.02 0.03 0.51 -0.75 4.32 4.11 2os6A1 LYS 36 HB2 0.03 0.21 0.33 -0.04 1.87 2.40 2os6A1 LYS 36 HB3 0.02 -0.09 -0.07 -0.04 1.79 1.60 2os6A1 LYS 36 HG2 0.02 -0.00 -0.02 -0.04 1.46 1.42 2os6A1 LYS 36 HG3 0.03 -0.05 0.03 -0.04 1.46 1.43 2os6A1 LYS 36 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 2os6A1 LYS 36 HD3 0.02 -0.00 -0.14 -0.04 1.68 1.52 2os6A1 LYS 36 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.89 2os6A1 LYS 36 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2os6A1 GLU 37 H 0.01 0.22 0.27 -0.55 8.60 8.55 2os6A1 GLU 37 HA 0.01 0.11 0.38 -0.75 4.29 4.04 2os6A1 GLU 37 HB2 0.01 0.05 0.07 -0.04 2.09 2.17 2os6A1 GLU 37 HB3 0.01 0.05 0.16 -0.04 1.99 2.17 2os6A1 GLU 37 HG2 0.01 0.03 0.11 -0.04 2.34 2.44 2os6A1 GLU 37 HG3 0.01 -0.20 0.09 -0.04 2.34 2.21 2os6A1 ASP 38 H 0.01 0.01 -0.36 -0.55 8.40 7.52 2os6A1 ASP 38 HA 0.01 0.27 0.87 -0.75 4.63 5.03 2os6A1 ASP 38 HB2 0.01 -0.04 0.01 -0.04 2.71 2.64 2os6A1 ASP 38 HB3 0.01 -0.02 0.17 -0.04 2.70 2.81 2os6A1 GLY 39 H 0.02 0.43 -0.29 -0.55 8.43 8.04 2os6A1 GLY 39 HA2 0.02 0.16 0.67 -0.51 4.01 4.35 2os6A1 GLY 39 HA3 0.03 0.03 0.31 -0.51 4.01 3.86 2os6A1 ALA 40 H 0.05 0.27 0.19 -0.55 8.40 8.36 2os6A1 ALA 40 HA 0.05 0.03 0.40 -0.75 4.34 4.07 2os6A1 ALA 40 HB3 0.15 -0.01 0.21 -0.04 1.41 1.71 2os6A1 ALA 41 H 0.07 0.34 -0.14 -0.55 8.40 8.12 2os6A1 ALA 41 HA 0.02 0.03 0.31 -0.75 4.34 3.95 2os6A1 ALA 41 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 2os6A1 MET 42 H 0.02 0.30 -0.09 -0.55 8.47 8.15 2os6A1 MET 42 HA -0.00 0.19 0.50 -0.75 4.52 4.45 2os6A1 MET 42 HB2 0.01 -0.09 -0.12 -0.04 2.15 1.91 2os6A1 MET 42 HB3 0.01 0.07 0.12 -0.04 2.03 2.19 2os6A1 MET 42 HG2 0.00 0.14 0.13 -0.04 2.63 2.87 2os6A1 MET 42 HG3 0.00 -0.03 -0.02 -0.04 2.56 2.48 2os6A1 MET 42 HE3 0.00 -0.01 0.02 -0.04 2.10 2.07 2os6A1 ARG 43 H 0.02 0.64 -0.04 -0.55 8.46 8.53 2os6A1 ARG 43 HA 0.00 0.04 0.39 -0.75 4.34 4.02 2os6A1 ARG 43 HB2 0.02 -0.00 0.02 -0.04 1.90 1.90 2os6A1 ARG 43 HB3 0.01 -0.01 -0.05 -0.04 1.80 1.70 2os6A1 ARG 43 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.58 2os6A1 ARG 43 HG3 0.01 0.02 -0.02 -0.04 1.67 1.63 2os6A1 ARG 43 HD2 0.02 -0.07 -0.54 -0.04 3.22 2.58 2os6A1 ARG 43 HD3 0.01 -0.04 -0.14 -0.04 3.22 3.01 2os6A1 ALA 44 H 0.01 0.53 -0.31 -0.55 8.40 8.08 2os6A1 ALA 44 HA -0.01 0.06 0.52 -0.75 4.34 4.16 2os6A1 ALA 44 HB3 -0.00 -0.06 -0.02 -0.04 1.41 1.29 2os6A1 GLY 45 H -0.01 0.27 -0.53 -0.55 8.43 7.62 2os6A1 GLY 45 HA2 -0.01 0.06 0.23 -0.51 4.01 3.78 2os6A1 GLY 45 HA3 -0.01 0.11 0.76 -0.51 4.01 4.36 2os6A1 VAL 46 H -0.01 0.35 0.15 -0.55 8.24 8.17 2os6A1 VAL 46 HA -0.04 0.10 0.68 -0.75 4.13 4.11 2os6A1 VAL 46 HB -0.02 -0.06 -0.13 -0.04 2.12 1.87 2os6A1 VAL 46 HG13 -0.06 0.02 -0.14 -0.04 0.97 0.75 2os6A1 VAL 46 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.74 2os6A1 GLN 47 H -0.05 0.13 0.04 -0.55 8.47 8.05 2os6A1 GLN 47 HA -0.02 0.18 0.79 -0.75 4.36 4.56 2os6A1 GLN 47 HB2 -0.03 0.01 -0.05 -0.04 2.15 2.04 2os6A1 GLN 47 HB3 -0.02 0.11 -0.11 -0.04 2.02 1.95 2os6A1 GLN 47 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.34 2os6A1 GLN 47 HG3 -0.01 0.06 -0.15 -0.04 2.39 2.24 2os6A1 GLN 47 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 2os6A1 GLN 47 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 2os6A1 THR 48 H -0.01 0.14 0.08 -0.55 8.28 7.94 2os6A1 THR 48 HA -0.02 -0.01 0.47 -0.75 4.39 4.08 2os6A1 THR 48 HB 0.01 0.00 0.21 -0.04 4.32 4.51 2os6A1 THR 48 HG23 0.03 0.02 0.08 -0.04 1.22 1.31 2os6A1 GLY 49 H -0.08 0.13 0.02 -0.55 8.43 7.96 2os6A1 GLY 49 HA2 -0.05 0.21 0.49 -0.51 4.01 4.16 2os6A1 GLY 49 HA3 0.11 0.06 0.77 -0.51 4.01 4.44 2os6A1 ASP 50 H -0.64 0.22 0.29 -0.55 8.40 7.73 2os6A1 ASP 50 HA -0.28 0.28 0.95 -0.75 4.63 4.82 2os6A1 ASP 50 HB2 -0.22 -0.01 0.04 -0.04 2.71 2.47 2os6A1 ASP 50 HB3 -0.19 -0.06 -0.02 -0.04 2.70 2.38 2os6A1 ARG 51 H -0.15 0.58 0.30 -0.55 8.46 8.64 2os6A1 ARG 51 HA -0.07 0.30 1.12 -0.75 4.34 4.93 2os6A1 ARG 51 HB2 0.02 -0.02 0.28 -0.04 1.90 2.14 2os6A1 ARG 51 HB3 0.08 0.04 0.05 -0.04 1.80 1.93 2os6A1 ARG 51 HG2 0.26 -0.03 -0.31 -0.04 1.67 1.55 2os6A1 ARG 51 HG3 0.15 -0.00 -0.07 -0.04 1.67 1.71 2os6A1 ARG 51 HD2 0.27 0.14 -0.05 -0.04 3.22 3.54 2os6A1 ARG 51 HD3 0.34 -0.04 -0.07 -0.04 3.22 3.41 2os6A1 ILE 52 H -0.10 0.13 -0.05 -0.55 8.25 7.69 2os6A1 ILE 52 HA -0.04 -0.06 0.61 -0.75 4.18 3.93 2os6A1 ILE 52 HB -0.07 -0.07 -0.08 -0.04 1.89 1.62 2os6A1 ILE 52 HG12 -0.04 0.11 -0.18 -0.04 1.49 1.34 2os6A1 ILE 52 HG13 -0.05 -0.06 -0.19 -0.04 1.21 0.87 2os6A1 ILE 52 HG23 -0.04 0.03 -0.22 -0.04 0.93 0.67 2os6A1 ILE 52 HD13 -0.02 -0.03 -0.49 -0.04 0.88 0.29 2os6A1 ILE 53 H -0.02 0.54 0.59 -0.55 8.25 8.82 2os6A1 ILE 53 HA 0.01 0.22 0.88 -0.75 4.18 4.53 2os6A1 ILE 53 HB -0.00 -0.01 0.06 -0.04 1.89 1.90 2os6A1 ILE 53 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.35 2os6A1 ILE 53 HG13 0.01 0.19 -0.15 -0.04 1.21 1.22 2os6A1 ILE 53 HG23 0.01 -0.03 -0.08 -0.04 0.93 0.79 2os6A1 ILE 53 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 2os6A1 LYS 54 H -0.01 0.71 0.37 -0.55 8.42 8.93 2os6A1 LYS 54 HA -0.01 0.10 0.83 -0.75 4.32 4.49 2os6A1 LYS 54 HB2 -0.01 -0.13 -0.06 -0.04 1.87 1.63 2os6A1 LYS 54 HB3 -0.01 0.04 -0.17 -0.04 1.79 1.60 2os6A1 LYS 54 HG2 0.00 0.05 -0.18 -0.04 1.46 1.29 2os6A1 LYS 54 HG3 -0.00 -0.08 -0.41 -0.04 1.46 0.93 2os6A1 LYS 54 HD2 -0.00 0.04 -0.09 -0.04 1.69 1.59 2os6A1 LYS 54 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.50 2os6A1 LYS 54 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 2os6A1 LYS 54 HE3 -0.01 0.06 -0.08 -0.04 2.99 2.93 2os6A1 VAL 55 H -0.02 0.50 -0.12 -0.55 8.24 8.05 2os6A1 VAL 55 HA -0.04 0.08 0.93 -0.75 4.13 4.34 2os6A1 VAL 55 HB -0.05 0.05 -0.05 -0.04 2.12 2.03 2os6A1 VAL 55 HG13 -0.06 0.01 -0.27 -0.04 0.97 0.61 2os6A1 VAL 55 HG23 -0.03 0.00 -0.01 -0.04 0.95 0.88 2os6A1 ASN 56 H -0.03 0.61 0.24 -0.55 8.53 8.81 2os6A1 ASN 56 HA -0.01 -0.02 0.37 -0.75 4.76 4.34 2os6A1 ASN 56 HB2 -0.03 0.07 -0.39 -0.04 2.88 2.49 2os6A1 ASN 56 HB3 -0.03 -0.00 0.31 -0.04 2.79 3.03 2os6A1 ASN 56 HD21 -0.04 0.07 0.06 -0.04 7.03 7.07 2os6A1 ASN 56 HD22 -0.06 0.06 0.11 -0.04 7.74 7.81 2os6A1 GLY 57 H -0.01 0.01 -0.38 -0.55 8.43 7.50 2os6A1 GLY 57 HA2 -0.01 -0.01 0.26 -0.51 4.01 3.73 2os6A1 GLY 57 HA3 -0.01 0.20 0.60 -0.51 4.01 4.28 2os6A1 THR 58 H -0.02 0.42 -0.71 -0.55 8.28 7.42 2os6A1 THR 58 HA -0.02 -0.01 0.48 -0.75 4.39 4.08 2os6A1 THR 58 HB -0.01 0.10 0.15 -0.04 4.32 4.52 2os6A1 THR 58 HG23 -0.01 -0.02 -0.00 -0.04 1.22 1.15 2os6A1 LEU 59 H -0.01 0.15 0.28 -0.55 8.37 8.24 2os6A1 LEU 59 HA 0.00 0.06 0.53 -0.75 4.35 4.18 2os6A1 LEU 59 HB2 0.02 -0.05 0.13 -0.04 1.64 1.71 2os6A1 LEU 59 HB3 0.03 0.02 0.09 -0.04 1.64 1.74 2os6A1 LEU 59 HG 0.00 0.01 0.05 -0.04 1.64 1.66 2os6A1 LEU 59 HD13 -0.01 0.07 0.12 -0.04 0.93 1.07 2os6A1 LEU 59 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 2os6A1 VAL 60 H 0.01 0.52 0.26 -0.55 8.24 8.48 2os6A1 VAL 60 HA 0.02 0.09 0.69 -0.75 4.13 4.18 2os6A1 VAL 60 HB 0.01 -0.05 0.17 -0.04 2.12 2.21 2os6A1 VAL 60 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.78 2os6A1 VAL 60 HG23 0.01 0.00 -0.06 -0.04 0.95 0.85 2os6A1 THR 61 H 0.05 0.12 -0.71 -0.55 8.28 7.20 2os6A1 THR 61 HA 0.03 0.15 0.91 -0.75 4.39 4.72 2os6A1 THR 61 HB 0.04 0.02 0.19 -0.04 4.32 4.53 2os6A1 THR 61 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 2os6A1 HIS 62 H 0.08 0.09 -0.23 -0.55 8.41 7.81 2os6A1 HIS 62 HA 0.01 0.14 0.58 -0.75 4.63 4.60 2os6A1 HIS 62 HB2 0.00 -0.05 -0.23 -0.04 3.26 2.94 2os6A1 HIS 62 HB3 0.00 -0.00 -0.05 -0.04 3.20 3.11 2os6A1 HIS 62 HD2 0.00 -0.04 -0.03 -0.04 6.97 6.86 2os6A1 HIS 62 HE1 0.00 -0.01 0.02 -0.04 7.75 7.72 2os6A1 SER 63 H 0.10 0.14 0.12 -0.55 8.46 8.27 2os6A1 SER 63 HA 0.06 0.02 0.46 -0.75 4.49 4.28 2os6A1 SER 63 HB2 0.02 0.05 0.03 -0.04 3.95 4.01 2os6A1 SER 63 HB3 0.02 -0.08 -0.02 -0.04 3.93 3.82 2os6A1 ASN 64 H 0.04 0.06 0.17 -0.55 8.53 8.25 2os6A1 ASN 64 HA 0.04 0.22 0.45 -0.75 4.76 4.71 2os6A1 ASN 64 HB2 0.04 -0.09 0.10 -0.04 2.88 2.90 2os6A1 ASN 64 HB3 0.06 -0.11 0.20 -0.04 2.79 2.90 2os6A1 ASN 64 HD21 0.02 -0.03 0.05 -0.04 7.03 7.03 2os6A1 ASN 64 HD22 0.01 0.07 0.02 -0.04 7.74 7.79 2os6A1 HIS 65 H 0.13 0.17 0.15 -0.55 8.41 8.32 2os6A1 HIS 65 HA 0.01 0.19 0.41 -0.75 4.63 4.49 2os6A1 HIS 65 HB2 0.01 0.08 0.14 -0.04 3.26 3.45 2os6A1 HIS 65 HB3 0.01 -0.09 0.21 -0.04 3.20 3.28 2os6A1 HIS 65 HD2 0.01 0.03 0.02 -0.04 6.97 6.99 2os6A1 HIS 65 HE1 0.02 0.02 -0.05 -0.04 7.75 7.69 2os6A1 LEU 66 H 0.22 0.13 0.03 -0.55 8.37 8.20 2os6A1 LEU 66 HA 0.09 0.11 0.37 -0.75 4.35 4.16 2os6A1 LEU 66 HB2 0.13 0.00 0.12 -0.04 1.64 1.85 2os6A1 LEU 66 HB3 0.06 0.03 -0.04 -0.04 1.64 1.65 2os6A1 LEU 66 HG 0.05 -0.00 0.07 -0.04 1.64 1.72 2os6A1 LEU 66 HD13 0.10 0.01 0.02 -0.04 0.93 1.02 2os6A1 LEU 66 HD23 0.04 0.02 -0.02 -0.04 0.89 0.88 2os6A1 GLU 67 H 0.04 -0.05 -0.69 -0.55 8.60 7.35 2os6A1 GLU 67 HA 0.02 0.09 0.36 -0.75 4.29 4.00 2os6A1 GLU 67 HB2 0.03 -0.12 0.08 -0.04 2.09 2.04 2os6A1 GLU 67 HB3 0.02 0.14 0.01 -0.04 1.99 2.13 2os6A1 GLU 67 HG2 0.03 -0.03 0.04 -0.04 2.34 2.34 2os6A1 GLU 67 HG3 0.01 0.07 -0.04 -0.04 2.34 2.34 2os6A1 VAL 68 H -0.02 0.65 -0.12 -0.55 8.24 8.20 2os6A1 VAL 68 HA -0.02 0.04 0.35 -0.75 4.13 3.75 2os6A1 VAL 68 HB -0.03 0.04 0.04 -0.04 2.12 2.13 2os6A1 VAL 68 HG13 -0.11 0.02 0.06 -0.04 0.97 0.90 2os6A1 VAL 68 HG23 -0.04 -0.01 -0.07 -0.04 0.95 0.79 2os6A1 VAL 69 H -0.08 0.37 -0.33 -0.55 8.24 7.65 2os6A1 VAL 69 HA -0.03 0.04 0.37 -0.75 4.13 3.76 2os6A1 VAL 69 HB -0.02 0.08 0.11 -0.04 2.12 2.24 2os6A1 VAL 69 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 2os6A1 VAL 69 HG23 -0.22 -0.01 -0.03 -0.04 0.95 0.65 2os6A1 LYS 70 H -0.00 0.57 -0.10 -0.55 8.42 8.33 2os6A1 LYS 70 HA 0.01 -0.00 0.36 -0.75 4.32 3.94 2os6A1 LYS 70 HB2 0.01 0.02 0.13 -0.04 1.87 2.00 2os6A1 LYS 70 HB3 0.01 0.09 0.13 -0.04 1.79 1.97 2os6A1 LYS 70 HG2 0.01 0.02 -0.11 -0.04 1.46 1.33 2os6A1 LYS 70 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 2os6A1 LYS 70 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2os6A1 LYS 70 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.61 2os6A1 LYS 70 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2os6A1 LYS 70 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 2os6A1 LEU 71 H -0.00 0.47 -0.26 -0.55 8.37 8.03 2os6A1 LEU 71 HA -0.00 0.03 0.42 -0.75 4.35 4.05 2os6A1 LEU 71 HB2 -0.01 0.06 0.15 -0.04 1.64 1.80 2os6A1 LEU 71 HB3 -0.02 0.04 -0.06 -0.04 1.64 1.57 2os6A1 LEU 71 HG -0.01 -0.00 0.05 -0.04 1.64 1.63 2os6A1 LEU 71 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.80 2os6A1 LEU 71 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 2os6A1 ILE 72 H -0.01 0.52 -0.12 -0.55 8.25 8.10 2os6A1 ILE 72 HA -0.02 0.03 0.31 -0.75 4.18 3.75 2os6A1 ILE 72 HB 0.03 0.02 0.07 -0.04 1.89 1.97 2os6A1 ILE 72 HG12 -0.09 -0.07 -0.08 -0.04 1.49 1.21 2os6A1 ILE 72 HG13 -0.04 0.11 0.06 -0.04 1.21 1.30 2os6A1 ILE 72 HG23 -0.16 -0.02 -0.12 -0.04 0.93 0.58 2os6A1 ILE 72 HD13 -0.06 -0.04 -0.17 -0.04 0.88 0.56 2os6A1 LYS 73 H 0.06 0.66 -0.13 -0.55 8.42 8.45 2os6A1 LYS 73 HA 0.15 0.02 0.41 -0.75 4.32 4.15 2os6A1 LYS 73 HB2 0.04 0.07 0.09 -0.04 1.87 2.03 2os6A1 LYS 73 HB3 0.03 -0.09 0.01 -0.04 1.79 1.70 2os6A1 LYS 73 HG2 0.06 -0.06 0.03 -0.04 1.46 1.44 2os6A1 LYS 73 HG3 0.09 0.05 0.03 -0.04 1.46 1.59 2os6A1 LYS 73 HD2 0.03 -0.03 -0.17 -0.04 1.69 1.47 2os6A1 LYS 73 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 2os6A1 LYS 73 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 2os6A1 LYS 73 HE3 0.03 -0.05 -0.04 -0.04 2.99 2.89 2os6A1 SER 74 H 0.02 0.35 -0.52 -0.55 8.46 7.77 2os6A1 SER 74 HA 0.00 -0.06 0.50 -0.75 4.49 4.18 2os6A1 SER 74 HB2 0.00 0.10 0.16 -0.04 3.95 4.16 2os6A1 SER 74 HB3 -0.01 0.09 0.27 -0.04 3.93 4.24 2os6A1 GLY 75 H 0.01 0.59 0.06 -0.55 8.43 8.54 2os6A1 GLY 75 HA2 -0.05 -0.13 0.34 -0.51 4.01 3.65 2os6A1 GLY 75 HA3 -0.06 0.20 0.56 -0.51 4.01 4.20 2os6A1 SER 76 H -0.09 0.07 0.16 -0.55 8.46 8.06 2os6A1 SER 76 HA 0.04 0.09 0.55 -0.75 4.49 4.41 2os6A1 SER 76 HB2 0.02 -0.02 0.24 -0.04 3.95 4.14 2os6A1 SER 76 HB3 0.15 -0.03 0.08 -0.04 3.93 4.09 2os6A1 TYR 77 H -0.29 0.07 0.12 -0.55 8.29 7.64 2os6A1 TYR 77 HA 0.17 0.36 1.14 -0.75 4.56 5.48 2os6A1 TYR 77 HB2 0.04 0.08 -0.20 -0.04 3.06 2.94 2os6A1 TYR 77 HB3 0.07 -0.15 -0.01 -0.04 2.98 2.84 2os6A1 TYR 77 HD2 0.02 -0.02 -0.20 -0.04 7.15 6.91 2os6A1 TYR 77 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2os6A1 VAL 78 H 0.10 0.78 0.32 -0.55 8.24 8.89 2os6A1 VAL 78 HA 0.02 0.08 0.71 -0.75 4.13 4.18 2os6A1 VAL 78 HB -0.06 -0.04 -0.02 -0.04 2.12 1.95 2os6A1 VAL 78 HG13 -0.04 0.06 -0.25 -0.04 0.97 0.70 2os6A1 VAL 78 HG23 -0.22 0.01 -0.11 -0.04 0.95 0.58 2os6A1 ALA 79 H 0.01 0.14 0.17 -0.55 8.40 8.17 2os6A1 ALA 79 HA -0.01 0.36 0.83 -0.75 4.34 4.76 2os6A1 ALA 79 HB3 0.02 -0.02 -0.07 -0.04 1.41 1.30 2os6A1 LEU 80 H -0.04 0.67 0.30 -0.55 8.37 8.75 2os6A1 LEU 80 HA -0.04 0.05 1.09 -0.75 4.35 4.69 2os6A1 LEU 80 HB2 -0.06 0.07 -0.01 -0.04 1.64 1.60 2os6A1 LEU 80 HB3 -0.09 0.02 -0.08 -0.04 1.64 1.45 2os6A1 LEU 80 HG -0.06 -0.16 0.32 -0.04 1.64 1.70 2os6A1 LEU 80 HD13 -0.07 -0.00 -0.09 -0.04 0.93 0.72 2os6A1 LEU 80 HD23 -0.11 -0.00 -0.06 -0.04 0.89 0.69 2os6A1 THR 81 H -0.03 0.28 -0.00 -0.55 8.28 7.98 2os6A1 THR 81 HA -0.02 0.14 0.58 -0.75 4.39 4.34 2os6A1 THR 81 HB -0.01 -0.13 0.19 -0.04 4.32 4.32 2os6A1 THR 81 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.09 2os6A1 VAL 82 H -0.03 0.90 0.49 -0.55 8.24 9.05 2os6A1 VAL 82 HA -0.03 0.08 1.08 -0.75 4.13 4.51 2os6A1 VAL 82 HB -0.08 -0.12 -0.25 -0.04 2.12 1.63 2os6A1 VAL 82 HG13 -0.06 0.01 -0.27 -0.04 0.97 0.61 2os6A1 VAL 82 HG23 -0.05 0.07 -0.11 -0.04 0.95 0.82 2os6A1 GLN 83 H -0.04 0.33 0.21 -0.55 8.47 8.43 2os6A1 GLN 83 HA -0.01 0.21 1.02 -0.75 4.36 4.83 2os6A1 GLN 83 HB2 0.00 -0.06 -0.14 -0.04 2.15 1.91 2os6A1 GLN 83 HB3 0.01 0.03 0.09 -0.04 2.02 2.12 2os6A1 GLN 83 HG2 0.02 0.15 -0.01 -0.04 2.40 2.51 2os6A1 GLN 83 HG3 0.01 -0.04 -0.36 -0.04 2.39 1.97 2os6A1 GLN 83 HE21 0.02 -0.01 -0.31 -0.04 6.97 6.62 2os6A1 GLN 83 HE22 0.02 -0.02 -0.10 -0.04 7.69 7.55 2os6A1 GLY 84 H 0.00 0.44 0.25 -0.55 8.43 8.58 2os6A1 GLY 84 HA2 0.01 0.17 0.81 -0.51 4.01 4.49 2os6A1 GLY 84 HA3 -0.01 0.02 0.38 -0.51 4.01 3.88 2os6A1 ARG 85 H 0.01 0.25 0.20 -0.55 8.46 8.37 2os6A1 ARG 85 HA 0.02 0.19 0.76 -0.75 4.34 4.56 2os6A1 ARG 85 HB2 0.02 0.04 0.07 -0.04 1.90 1.99 2os6A1 ARG 85 HB3 0.03 0.07 -0.06 -0.04 1.80 1.79 2os6A1 ARG 85 HG2 0.05 0.01 -0.05 -0.04 1.67 1.63 2os6A1 ARG 85 HG3 0.03 -0.05 0.07 -0.04 1.67 1.69 2os6A1 ARG 85 HD2 0.02 -0.04 -0.43 -0.04 3.22 2.73 2os6A1 ARG 85 HD3 0.02 0.02 -0.13 -0.04 3.22 3.09 2os6A1 PRO 86 HA 0.01 0.15 0.42 -0.51 4.44 4.50 2os6A1 PRO 86 HB2 0.01 0.03 -0.10 -0.04 2.28 2.18 2os6A1 PRO 86 HB3 0.01 0.07 0.02 -0.04 2.02 2.08 2os6A1 PRO 86 HG2 0.01 -0.03 0.13 -0.04 2.03 2.10 2os6A1 PRO 86 HG3 0.01 -0.08 0.08 -0.04 2.03 2.00 2os6A1 PRO 86 HD2 0.01 0.21 0.25 -0.04 3.68 4.11 2os6A1 PRO 86 HD3 0.01 0.07 0.08 -0.04 3.65 3.78 2os6A1 PRO 87 HA 0.01 -0.01 0.43 -0.51 4.44 4.36 2os6A1 PRO 87 HB2 0.01 0.01 0.08 -0.04 2.28 2.33 2os6A1 PRO 87 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2os6A1 PRO 87 HG2 0.01 0.03 0.16 -0.04 2.03 2.17 2os6A1 PRO 87 HG3 0.01 0.03 0.12 -0.04 2.03 2.14 2os6A1 PRO 87 HD2 0.01 0.05 0.20 -0.04 3.68 3.89 2os6A1 PRO 87 HD3 0.01 0.38 0.36 -0.04 3.65 4.37 2os6A1 GLY 88 H 0.01 0.12 0.22 -0.55 8.43 8.23 2os6A1 GLY 88 HA2 0.01 -0.05 0.35 -0.51 4.01 3.81 2os6A1 GLY 88 HA3 0.01 0.13 0.56 -0.51 4.01 4.19 2os6A1 SER 89 H 0.01 0.07 0.01 -0.55 8.46 8.01 2os6A1 SER 89 HA 0.01 0.28 0.66 -0.75 4.49 4.68 2os6A1 SER 89 HB2 0.01 0.01 0.01 -0.04 3.95 3.93 2os6A1 SER 89 HB3 0.01 0.08 -0.16 -0.04 3.93 3.81