============================================================================= 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 8.283 9.917 -27.433 -99.200 -91.000 PHE 20 1.000 -1.616 -6.548 3.620 -99.200 -91.000 PHE 31 1.000 8.589 7.053 -2.274 -99.200 -91.000 HIS 62 0.900 -11.343 13.363 -3.978 -99.200 -91.000 HIS 65 0.900 -4.166 7.111 8.125 -99.200 -91.000 TYR 77 0.840 -5.256 -13.127 -3.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2os6A7 GLY 1 HA2 0.03 -0.05 0.16 -0.51 4.01 3.64 2os6A7 GLY 1 HA3 0.04 -0.13 0.24 -0.51 4.01 3.65 2os6A7 SER 2 H 0.05 0.03 0.10 -0.55 8.46 8.09 2os6A7 SER 2 HA 0.07 0.13 0.63 -0.75 4.49 4.57 2os6A7 SER 2 HB2 0.03 -0.02 0.08 -0.04 3.95 4.00 2os6A7 SER 2 HB3 0.02 -0.02 0.05 -0.04 3.93 3.94 2os6A7 HIS 3 H 0.11 0.21 0.20 -0.55 8.41 8.38 2os6A7 HIS 3 HA 0.00 0.12 0.71 -0.75 4.63 4.71 2os6A7 HIS 3 HB2 0.00 -0.00 -0.10 -0.04 3.26 3.12 2os6A7 HIS 3 HB3 0.00 0.07 -0.05 -0.04 3.20 3.18 2os6A7 HIS 3 HD2 0.00 0.02 0.05 -0.04 6.97 7.00 2os6A7 HIS 3 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 2os6A7 MET 4 H -0.07 0.16 0.17 -0.55 8.47 8.18 2os6A7 MET 4 HA 0.02 0.20 0.91 -0.75 4.52 4.90 2os6A7 MET 4 HB2 -0.04 0.01 0.03 -0.04 2.15 2.11 2os6A7 MET 4 HB3 -0.02 0.02 0.01 -0.04 2.03 2.00 2os6A7 MET 4 HG2 -0.00 -0.01 0.04 -0.04 2.63 2.62 2os6A7 MET 4 HG3 0.01 -0.10 0.18 -0.04 2.56 2.60 2os6A7 MET 4 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2os6A7 GLY 5 H 0.02 0.05 0.18 -0.55 8.43 8.13 2os6A7 GLY 5 HA2 0.03 0.00 0.31 -0.51 4.01 3.84 2os6A7 GLY 5 HA3 0.04 0.13 0.54 -0.51 4.01 4.20 2os6A7 LEU 6 H 0.02 -0.05 0.18 -0.55 8.37 7.97 2os6A7 LEU 6 HA 0.02 0.03 0.39 -0.75 4.35 4.04 2os6A7 LEU 6 HB2 0.02 0.03 -0.46 -0.04 1.64 1.19 2os6A7 LEU 6 HB3 0.02 0.04 0.09 -0.04 1.64 1.75 2os6A7 LEU 6 HG 0.03 0.02 -0.04 -0.04 1.64 1.61 2os6A7 LEU 6 HD13 0.03 0.02 0.07 -0.04 0.93 1.00 2os6A7 LEU 6 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 2os6A7 VAL 7 H 0.02 0.31 0.23 -0.55 8.24 8.25 2os6A7 VAL 7 HA 0.02 0.18 0.95 -0.75 4.13 4.52 2os6A7 VAL 7 HB 0.01 0.04 0.03 -0.04 2.12 2.16 2os6A7 VAL 7 HG13 0.01 0.03 -0.12 -0.04 0.97 0.84 2os6A7 VAL 7 HG23 0.01 -0.03 -0.18 -0.04 0.95 0.70 2os6A7 GLN 8 H 0.01 0.19 0.14 -0.55 8.47 8.27 2os6A7 GLN 8 HA 0.01 0.14 1.03 -0.75 4.36 4.80 2os6A7 GLN 8 HB2 0.02 -0.00 0.03 -0.04 2.15 2.15 2os6A7 GLN 8 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 2os6A7 GLN 8 HG2 0.01 0.30 0.03 -0.04 2.40 2.70 2os6A7 GLN 8 HG3 0.02 -0.05 -0.07 -0.04 2.39 2.24 2os6A7 GLN 8 HE21 0.01 0.02 -0.07 -0.04 6.97 6.88 2os6A7 GLN 8 HE22 0.01 -0.05 -0.11 -0.04 7.69 7.50 2os6A7 ARG 9 H 0.01 0.85 0.42 -0.55 8.46 9.19 2os6A7 ARG 9 HA 0.01 0.10 0.78 -0.75 4.34 4.47 2os6A7 ARG 9 HB2 -0.00 -0.03 -0.11 -0.04 1.90 1.72 2os6A7 ARG 9 HB3 0.00 0.03 -0.00 -0.04 1.80 1.78 2os6A7 ARG 9 HG2 0.00 0.09 -0.22 -0.04 1.67 1.51 2os6A7 ARG 9 HG3 0.01 -0.09 -0.76 -0.04 1.67 0.79 2os6A7 ARG 9 HD2 -0.00 0.03 -0.11 -0.04 3.22 3.09 2os6A7 ARG 9 HD3 0.00 0.00 -0.14 -0.04 3.22 3.04 2os6A7 CYS 10 H 0.00 0.19 0.14 -0.55 8.50 8.29 2os6A7 CYS 10 HA 0.01 0.20 1.04 -0.75 4.58 5.07 2os6A7 CYS 10 HB2 0.01 0.03 0.11 -0.04 2.97 3.07 2os6A7 CYS 10 HB3 0.01 -0.05 -0.16 -0.04 2.97 2.73 2os6A7 VAL 11 H 0.01 0.77 0.36 -0.55 8.24 8.82 2os6A7 VAL 11 HA -0.00 0.21 0.94 -0.75 4.13 4.53 2os6A7 VAL 11 HB -0.00 0.08 -0.13 -0.04 2.12 2.03 2os6A7 VAL 11 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.69 2os6A7 VAL 11 HG23 0.00 -0.00 0.05 -0.04 0.95 0.96 2os6A7 ILE 12 H -0.00 0.27 0.15 -0.55 8.25 8.12 2os6A7 ILE 12 HA 0.04 0.12 0.92 -0.75 4.18 4.50 2os6A7 ILE 12 HB -0.01 0.04 0.10 -0.04 1.89 1.98 2os6A7 ILE 12 HG12 0.03 -0.01 -0.08 -0.04 1.49 1.39 2os6A7 ILE 12 HG13 0.02 -0.12 -0.24 -0.04 1.21 0.84 2os6A7 ILE 12 HG23 0.06 0.01 -0.28 -0.04 0.93 0.68 2os6A7 ILE 12 HD13 -0.00 0.04 0.01 -0.04 0.88 0.89 2os6A7 ILE 13 H 0.05 0.78 0.36 -0.55 8.25 8.89 2os6A7 ILE 13 HA -0.06 0.15 0.77 -0.75 4.18 4.29 2os6A7 ILE 13 HB 0.03 0.01 0.08 -0.04 1.89 1.97 2os6A7 ILE 13 HG12 0.02 0.03 -0.20 -0.04 1.49 1.30 2os6A7 ILE 13 HG13 0.05 0.07 -0.09 -0.04 1.21 1.20 2os6A7 ILE 13 HG23 -0.27 -0.01 -0.18 -0.04 0.93 0.43 2os6A7 ILE 13 HD13 0.16 -0.01 -0.12 -0.04 0.88 0.87 2os6A7 GLN 14 H -0.13 0.21 0.11 -0.55 8.47 8.11 2os6A7 GLN 14 HA -0.01 0.11 0.92 -0.75 4.36 4.63 2os6A7 GLN 14 HB2 -0.09 0.01 0.08 -0.04 2.15 2.11 2os6A7 GLN 14 HB3 -0.07 0.05 -0.06 -0.04 2.02 1.90 2os6A7 GLN 14 HG2 -0.06 -0.00 -0.24 -0.04 2.40 2.06 2os6A7 GLN 14 HG3 -0.15 0.03 -0.10 -0.04 2.39 2.12 2os6A7 GLN 14 HE21 -0.37 0.01 -0.06 -0.04 6.97 6.51 2os6A7 GLN 14 HE22 -0.36 -0.01 -0.04 -0.04 7.69 7.24 2os6A7 LYS 15 H -0.20 0.57 0.10 -0.55 8.42 8.34 2os6A7 LYS 15 HA -0.39 -0.06 0.32 -0.75 4.32 3.44 2os6A7 LYS 15 HB2 -0.23 0.24 0.25 -0.04 1.87 2.09 2os6A7 LYS 15 HB3 -0.01 -0.09 0.20 -0.04 1.79 1.84 2os6A7 LYS 15 HG2 0.02 0.00 0.05 -0.04 1.46 1.49 2os6A7 LYS 15 HG3 0.27 -0.11 0.05 -0.04 1.46 1.63 2os6A7 LYS 15 HD2 0.08 -0.06 -0.04 -0.04 1.69 1.63 2os6A7 LYS 15 HD3 0.10 -0.03 -0.01 -0.04 1.68 1.71 2os6A7 LYS 15 HE2 0.35 0.27 0.14 -0.04 2.99 3.71 2os6A7 LYS 15 HE3 0.12 -0.06 0.00 -0.04 2.99 3.02 2os6A7 ASP 16 H -0.07 0.10 0.21 -0.55 8.40 8.10 2os6A7 ASP 16 HA -0.02 0.26 0.79 -0.75 4.63 4.91 2os6A7 ASP 16 HB2 -0.05 0.10 0.06 -0.04 2.71 2.78 2os6A7 ASP 16 HB3 -0.02 -0.21 0.21 -0.04 2.70 2.64 2os6A7 ASP 17 H -0.01 0.20 0.18 -0.55 8.40 8.22 2os6A7 ASP 17 HA 0.01 0.12 0.42 -0.75 4.63 4.43 2os6A7 ASP 17 HB2 0.01 0.05 0.08 -0.04 2.71 2.81 2os6A7 ASP 17 HB3 0.00 0.03 0.15 -0.04 2.70 2.84 2os6A7 ASN 18 H 0.00 0.03 -0.17 -0.55 8.53 7.84 2os6A7 ASN 18 HA 0.02 0.15 0.56 -0.75 4.76 4.73 2os6A7 ASN 18 HB2 0.00 -0.01 0.12 -0.04 2.88 2.95 2os6A7 ASN 18 HB3 0.01 -0.01 -0.01 -0.04 2.79 2.73 2os6A7 ASN 18 HD21 0.00 0.12 0.10 -0.04 7.03 7.21 2os6A7 ASN 18 HD22 0.01 -0.06 0.03 -0.04 7.74 7.68 2os6A7 GLY 19 H 0.02 0.11 -0.44 -0.55 8.43 7.57 2os6A7 GLY 19 HA2 0.10 0.15 0.33 -0.51 4.01 4.08 2os6A7 GLY 19 HA3 0.11 0.12 0.67 -0.51 4.01 4.39 2os6A7 PHE 20 H 0.38 0.17 0.17 -0.55 8.34 8.51 2os6A7 PHE 20 HA 0.01 0.11 0.51 -0.75 4.62 4.49 2os6A7 PHE 20 HB2 -0.00 -0.03 0.15 -0.04 3.15 3.22 2os6A7 PHE 20 HB3 -0.00 0.02 -0.10 -0.04 3.06 2.94 2os6A7 PHE 20 HD2 0.00 -0.09 -0.03 -0.04 7.28 7.12 2os6A7 PHE 20 HE2 0.00 0.06 -0.02 -0.04 7.38 7.38 2os6A7 PHE 20 HZ -0.00 0.24 -0.12 -0.04 7.32 7.40 2os6A7 GLY 21 H 0.16 0.09 0.05 -0.55 8.43 8.19 2os6A7 GLY 21 HA2 0.06 0.07 0.31 -0.51 4.01 3.93 2os6A7 GLY 21 HA3 0.05 0.03 0.33 -0.51 4.01 3.92 2os6A7 LEU 22 H 0.07 0.17 0.01 -0.55 8.37 8.08 2os6A7 LEU 22 HA 0.03 0.14 0.80 -0.75 4.35 4.57 2os6A7 LEU 22 HB2 0.12 -0.08 -0.32 -0.04 1.64 1.32 2os6A7 LEU 22 HB3 0.05 0.02 -0.18 -0.04 1.64 1.49 2os6A7 LEU 22 HG 0.03 -0.04 0.19 -0.04 1.64 1.77 2os6A7 LEU 22 HD13 0.06 0.02 -0.12 -0.04 0.93 0.85 2os6A7 LEU 22 HD23 0.00 0.05 -0.09 -0.04 0.89 0.81 2os6A7 THR 23 H 0.02 0.85 0.30 -0.55 8.28 8.90 2os6A7 THR 23 HA 0.02 0.18 0.95 -0.75 4.39 4.78 2os6A7 THR 23 HB 0.03 -0.17 0.13 -0.04 4.32 4.26 2os6A7 THR 23 HG23 0.03 0.02 0.03 -0.04 1.22 1.26 2os6A7 VAL 24 H 0.02 0.27 0.23 -0.55 8.24 8.21 2os6A7 VAL 24 HA 0.03 0.09 1.00 -0.75 4.13 4.50 2os6A7 VAL 24 HB 0.01 0.00 -0.07 -0.04 2.12 2.01 2os6A7 VAL 24 HG13 0.02 0.04 -0.32 -0.04 0.97 0.66 2os6A7 VAL 24 HG23 -0.01 0.00 -0.39 -0.04 0.95 0.51 2os6A7 SER 25 H 0.10 0.79 0.37 -0.55 8.46 9.17 2os6A7 SER 25 HA 0.07 0.14 0.86 -0.75 4.49 4.80 2os6A7 SER 25 HB2 0.07 -0.02 -0.10 -0.04 3.95 3.86 2os6A7 SER 25 HB3 0.11 0.06 0.04 -0.04 3.93 4.10 2os6A7 GLY 26 H 0.06 0.07 0.14 -0.55 8.43 8.15 2os6A7 GLY 26 HA2 0.03 -0.02 0.31 -0.51 4.01 3.83 2os6A7 GLY 26 HA3 0.06 0.27 0.64 -0.51 4.01 4.47 2os6A7 ASP 27 H 0.02 0.08 -0.06 -0.55 8.40 7.89 2os6A7 ASP 27 HA 0.02 0.25 0.86 -0.75 4.63 5.01 2os6A7 ASP 27 HB2 -0.01 0.07 0.05 -0.04 2.71 2.77 2os6A7 ASP 27 HB3 0.01 0.03 -0.04 -0.04 2.70 2.67 2os6A7 ASN 28 H -0.00 0.04 0.11 -0.55 8.53 8.14 2os6A7 ASN 28 HA 0.01 0.03 0.46 -0.75 4.76 4.51 2os6A7 ASN 28 HB2 -0.00 -0.07 0.20 -0.04 2.88 2.96 2os6A7 ASN 28 HB3 0.01 0.05 0.08 -0.04 2.79 2.89 2os6A7 ASN 28 HD21 -0.03 -0.07 0.10 -0.04 7.03 6.98 2os6A7 ASN 28 HD22 0.01 0.06 0.13 -0.04 7.74 7.89 2os6A7 PRO 29 HA 0.05 0.21 0.58 -0.51 4.44 4.76 2os6A7 PRO 29 HB2 0.05 0.05 0.10 -0.04 2.28 2.45 2os6A7 PRO 29 HB3 0.03 0.02 0.01 -0.04 2.02 2.04 2os6A7 PRO 29 HG2 0.02 0.01 0.05 -0.04 2.03 2.06 2os6A7 PRO 29 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 2os6A7 PRO 29 HD2 0.02 -0.19 -0.16 -0.04 3.68 3.32 2os6A7 PRO 29 HD3 0.01 0.04 0.15 -0.04 3.65 3.81 2os6A7 VAL 30 H 0.04 0.41 -0.23 -0.55 8.24 7.91 2os6A7 VAL 30 HA 0.07 -0.05 0.17 -0.75 4.13 3.57 2os6A7 VAL 30 HB 0.03 0.13 0.02 -0.04 2.12 2.26 2os6A7 VAL 30 HG13 0.02 -0.05 -0.24 -0.04 0.97 0.67 2os6A7 VAL 30 HG23 0.02 -0.00 -0.08 -0.04 0.95 0.85 2os6A7 PHE 31 H 0.16 0.78 0.41 -0.55 8.34 9.14 2os6A7 PHE 31 HA 0.01 0.17 1.22 -0.75 4.62 5.26 2os6A7 PHE 31 HB2 0.01 0.08 -0.02 -0.04 3.15 3.18 2os6A7 PHE 31 HB3 0.01 -0.11 0.13 -0.04 3.06 3.04 2os6A7 PHE 31 HD2 0.01 -0.11 -0.23 -0.04 7.28 6.92 2os6A7 PHE 31 HE2 0.01 -0.03 -0.13 -0.04 7.38 7.18 2os6A7 PHE 31 HZ 0.01 0.02 -0.01 -0.04 7.32 7.29 2os6A7 VAL 32 H -0.48 0.61 0.26 -0.55 8.24 8.08 2os6A7 VAL 32 HA -0.08 0.04 0.72 -0.75 4.13 4.06 2os6A7 VAL 32 HB -0.29 -0.26 0.26 -0.04 2.12 1.79 2os6A7 VAL 32 HG13 -0.07 0.01 -0.16 -0.04 0.97 0.71 2os6A7 VAL 32 HG23 -0.10 -0.01 -0.07 -0.04 0.95 0.72 2os6A7 GLN 33 H 0.00 0.46 0.36 -0.55 8.47 8.75 2os6A7 GLN 33 HA 0.14 0.13 0.60 -0.75 4.36 4.48 2os6A7 GLN 33 HB2 0.10 0.00 -0.02 -0.04 2.15 2.18 2os6A7 GLN 33 HB3 0.05 -0.13 0.06 -0.04 2.02 1.96 2os6A7 GLN 33 HG2 0.07 -0.02 -0.10 -0.04 2.40 2.31 2os6A7 GLN 33 HG3 0.14 0.05 -0.01 -0.04 2.39 2.53 2os6A7 GLN 33 HE21 0.04 -0.01 -0.05 -0.04 6.97 6.91 2os6A7 GLN 33 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.64 2os6A7 SER 34 H 0.02 0.16 0.24 -0.55 8.46 8.33 2os6A7 SER 34 HA 0.01 0.22 0.90 -0.75 4.49 4.87 2os6A7 SER 34 HB2 0.02 -0.01 -0.09 -0.04 3.95 3.84 2os6A7 SER 34 HB3 0.02 -0.05 -0.09 -0.04 3.93 3.76 2os6A7 VAL 35 H 0.00 0.24 0.08 -0.55 8.24 8.01 2os6A7 VAL 35 HA 0.01 0.13 0.93 -0.75 4.13 4.45 2os6A7 VAL 35 HB -0.00 0.01 -0.25 -0.04 2.12 1.84 2os6A7 VAL 35 HG13 -0.02 0.09 -0.39 -0.04 0.97 0.61 2os6A7 VAL 35 HG23 -0.01 0.06 -0.31 -0.04 0.95 0.65 2os6A7 LYS 36 H 0.02 0.67 0.28 -0.55 8.42 8.83 2os6A7 LYS 36 HA 0.01 -0.01 0.43 -0.75 4.32 4.01 2os6A7 LYS 36 HB2 0.02 0.28 0.32 -0.04 1.87 2.45 2os6A7 LYS 36 HB3 0.01 -0.12 -0.11 -0.04 1.79 1.53 2os6A7 LYS 36 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.42 2os6A7 LYS 36 HG3 0.03 -0.08 0.04 -0.04 1.46 1.41 2os6A7 LYS 36 HD2 0.03 0.03 -0.05 -0.04 1.69 1.66 2os6A7 LYS 36 HD3 0.02 -0.02 -0.16 -0.04 1.68 1.48 2os6A7 LYS 36 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2os6A7 LYS 36 HE3 0.01 0.07 -0.05 -0.04 2.99 2.98 2os6A7 GLU 37 H 0.00 0.17 0.25 -0.55 8.60 8.48 2os6A7 GLU 37 HA -0.00 0.14 0.42 -0.75 4.29 4.09 2os6A7 GLU 37 HB2 0.00 -0.03 0.09 -0.04 2.09 2.11 2os6A7 GLU 37 HB3 -0.00 0.05 0.10 -0.04 1.99 2.09 2os6A7 GLU 37 HG2 0.00 0.02 0.07 -0.04 2.34 2.40 2os6A7 GLU 37 HG3 0.00 0.11 0.12 -0.04 2.34 2.53 2os6A7 ASP 38 H 0.00 0.02 -0.27 -0.55 8.40 7.60 2os6A7 ASP 38 HA -0.01 0.27 0.87 -0.75 4.63 5.01 2os6A7 ASP 38 HB2 0.00 -0.04 0.11 -0.04 2.71 2.74 2os6A7 ASP 38 HB3 -0.00 0.02 0.17 -0.04 2.70 2.85 2os6A7 GLY 39 H -0.01 0.37 -0.34 -0.55 8.43 7.90 2os6A7 GLY 39 HA2 -0.01 0.16 0.59 -0.51 4.01 4.24 2os6A7 GLY 39 HA3 -0.00 0.04 0.25 -0.51 4.01 3.78 2os6A7 ALA 40 H -0.04 0.31 0.15 -0.55 8.40 8.27 2os6A7 ALA 40 HA -0.06 0.06 0.41 -0.75 4.34 3.99 2os6A7 ALA 40 HB3 -0.16 0.05 0.12 -0.04 1.41 1.38 2os6A7 ALA 41 H -0.01 0.22 -0.20 -0.55 8.40 7.86 2os6A7 ALA 41 HA -0.00 0.03 0.33 -0.75 4.34 3.95 2os6A7 ALA 41 HB3 0.01 0.11 0.11 -0.04 1.41 1.60 2os6A7 MET 42 H -0.01 0.28 -0.11 -0.55 8.47 8.08 2os6A7 MET 42 HA -0.01 0.16 0.54 -0.75 4.52 4.46 2os6A7 MET 42 HB2 -0.01 -0.04 0.08 -0.04 2.15 2.15 2os6A7 MET 42 HB3 -0.01 -0.00 0.11 -0.04 2.03 2.08 2os6A7 MET 42 HG2 -0.01 0.16 0.11 -0.04 2.63 2.86 2os6A7 MET 42 HG3 -0.01 -0.04 -0.04 -0.04 2.56 2.42 2os6A7 MET 42 HE3 -0.00 -0.03 0.05 -0.04 2.10 2.08 2os6A7 ARG 43 H -0.02 0.65 0.02 -0.55 8.46 8.56 2os6A7 ARG 43 HA -0.02 0.04 0.39 -0.75 4.34 3.99 2os6A7 ARG 43 HB2 -0.03 0.09 -0.03 -0.04 1.90 1.89 2os6A7 ARG 43 HB3 -0.04 0.01 -0.06 -0.04 1.80 1.67 2os6A7 ARG 43 HG2 -0.03 0.00 0.03 -0.04 1.67 1.63 2os6A7 ARG 43 HG3 -0.02 -0.00 -0.01 -0.04 1.67 1.59 2os6A7 ARG 43 HD2 -0.02 -0.03 -0.08 -0.04 3.22 3.05 2os6A7 ARG 43 HD3 -0.04 -0.04 -0.15 -0.04 3.22 2.95 2os6A7 ALA 44 H -0.03 0.54 -0.31 -0.55 8.40 8.05 2os6A7 ALA 44 HA -0.03 0.05 0.53 -0.75 4.34 4.13 2os6A7 ALA 44 HB3 -0.03 -0.03 0.08 -0.04 1.41 1.39 2os6A7 GLY 45 H -0.02 0.28 -0.52 -0.55 8.43 7.62 2os6A7 GLY 45 HA2 -0.01 0.06 0.25 -0.51 4.01 3.80 2os6A7 GLY 45 HA3 -0.02 0.09 0.67 -0.51 4.01 4.24 2os6A7 VAL 46 H -0.02 0.39 0.13 -0.55 8.24 8.20 2os6A7 VAL 46 HA -0.02 0.08 0.70 -0.75 4.13 4.13 2os6A7 VAL 46 HB -0.02 0.03 0.03 -0.04 2.12 2.13 2os6A7 VAL 46 HG13 -0.04 -0.01 -0.06 -0.04 0.97 0.82 2os6A7 VAL 46 HG23 -0.01 -0.04 -0.18 -0.04 0.95 0.68 2os6A7 GLN 47 H -0.04 0.11 0.07 -0.55 8.47 8.06 2os6A7 GLN 47 HA -0.02 0.19 0.72 -0.75 4.36 4.51 2os6A7 GLN 47 HB2 -0.02 0.02 -0.03 -0.04 2.15 2.07 2os6A7 GLN 47 HB3 -0.02 0.04 -0.09 -0.04 2.02 1.91 2os6A7 GLN 47 HG2 -0.01 0.06 -0.18 -0.04 2.40 2.22 2os6A7 GLN 47 HG3 -0.01 0.04 -0.07 -0.04 2.39 2.31 2os6A7 GLN 47 HE21 -0.00 0.03 -0.04 -0.04 6.97 6.92 2os6A7 GLN 47 HE22 0.00 -0.02 0.00 -0.04 7.69 7.63 2os6A7 THR 48 H -0.01 0.15 0.06 -0.55 8.28 7.94 2os6A7 THR 48 HA -0.04 0.05 0.54 -0.75 4.39 4.18 2os6A7 THR 48 HB 0.00 -0.12 0.14 -0.04 4.32 4.30 2os6A7 THR 48 HG23 0.01 -0.01 0.16 -0.04 1.22 1.35 2os6A7 GLY 49 H -0.16 0.12 0.11 -0.55 8.43 7.96 2os6A7 GLY 49 HA2 -0.24 0.16 0.41 -0.51 4.01 3.83 2os6A7 GLY 49 HA3 0.07 0.12 0.98 -0.51 4.01 4.67 2os6A7 ASP 50 H -0.48 0.11 0.27 -0.55 8.40 7.75 2os6A7 ASP 50 HA -0.18 0.22 0.84 -0.75 4.63 4.75 2os6A7 ASP 50 HB2 -0.20 -0.05 0.12 -0.04 2.71 2.55 2os6A7 ASP 50 HB3 -0.13 -0.02 0.03 -0.04 2.70 2.55 2os6A7 ARG 51 H -0.07 0.56 0.31 -0.55 8.46 8.71 2os6A7 ARG 51 HA 0.03 0.24 1.14 -0.75 4.34 5.00 2os6A7 ARG 51 HB2 0.20 -0.00 0.01 -0.04 1.90 2.07 2os6A7 ARG 51 HB3 0.08 -0.13 0.27 -0.04 1.80 1.98 2os6A7 ARG 51 HG2 0.12 0.04 -0.16 -0.04 1.67 1.62 2os6A7 ARG 51 HG3 0.32 0.06 -0.08 -0.04 1.67 1.94 2os6A7 ARG 51 HD2 0.11 -0.01 -0.07 -0.04 3.22 3.21 2os6A7 ARG 51 HD3 0.14 -0.02 -0.06 -0.04 3.22 3.23 2os6A7 ILE 52 H -0.04 0.12 0.00 -0.55 8.25 7.78 2os6A7 ILE 52 HA -0.00 -0.05 0.68 -0.75 4.18 4.06 2os6A7 ILE 52 HB -0.02 -0.07 -0.06 -0.04 1.89 1.69 2os6A7 ILE 52 HG12 0.01 0.11 -0.13 -0.04 1.49 1.44 2os6A7 ILE 52 HG13 0.01 -0.06 -0.16 -0.04 1.21 0.96 2os6A7 ILE 52 HG23 -0.00 0.04 -0.18 -0.04 0.93 0.75 2os6A7 ILE 52 HD13 0.01 -0.04 -0.49 -0.04 0.88 0.32 2os6A7 ILE 53 H 0.02 0.63 0.58 -0.55 8.25 8.92 2os6A7 ILE 53 HA 0.03 0.24 1.02 -0.75 4.18 4.72 2os6A7 ILE 53 HB 0.02 -0.02 0.08 -0.04 1.89 1.94 2os6A7 ILE 53 HG12 0.03 -0.06 -0.05 -0.04 1.49 1.37 2os6A7 ILE 53 HG13 0.04 0.10 -0.34 -0.04 1.21 0.96 2os6A7 ILE 53 HG23 0.02 -0.02 -0.00 -0.04 0.93 0.90 2os6A7 ILE 53 HD13 0.03 -0.00 -0.03 -0.04 0.88 0.83 2os6A7 LYS 54 H 0.02 0.64 0.41 -0.55 8.42 8.93 2os6A7 LYS 54 HA 0.02 0.12 0.92 -0.75 4.32 4.62 2os6A7 LYS 54 HB2 0.01 -0.15 -0.13 -0.04 1.87 1.57 2os6A7 LYS 54 HB3 0.01 0.09 -0.25 -0.04 1.79 1.60 2os6A7 LYS 54 HG2 0.02 -0.01 -0.56 -0.04 1.46 0.86 2os6A7 LYS 54 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.36 2os6A7 LYS 54 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.58 2os6A7 LYS 54 HD3 0.01 0.02 -0.08 -0.04 1.68 1.59 2os6A7 LYS 54 HE2 0.02 0.00 -0.09 -0.04 2.99 2.87 2os6A7 LYS 54 HE3 0.01 0.00 -0.06 -0.04 2.99 2.91 2os6A7 VAL 55 H 0.01 0.70 -0.00 -0.55 8.24 8.41 2os6A7 VAL 55 HA 0.02 0.04 0.96 -0.75 4.13 4.40 2os6A7 VAL 55 HB 0.02 0.06 -0.01 -0.04 2.12 2.15 2os6A7 VAL 55 HG13 0.01 0.04 -0.13 -0.04 0.97 0.85 2os6A7 VAL 55 HG23 0.00 -0.01 0.00 -0.04 0.95 0.91 2os6A7 ASN 56 H 0.02 0.30 0.01 -0.55 8.53 8.32 2os6A7 ASN 56 HA 0.02 -0.03 0.32 -0.75 4.76 4.32 2os6A7 ASN 56 HB2 0.01 0.07 -0.32 -0.04 2.88 2.60 2os6A7 ASN 56 HB3 0.01 0.02 0.32 -0.04 2.79 3.10 2os6A7 ASN 56 HD21 -0.00 0.03 0.10 -0.04 7.03 7.13 2os6A7 ASN 56 HD22 0.00 0.01 0.08 -0.04 7.74 7.79 2os6A7 GLY 57 H 0.01 0.00 -0.38 -0.55 8.43 7.52 2os6A7 GLY 57 HA2 0.01 -0.01 0.26 -0.51 4.01 3.76 2os6A7 GLY 57 HA3 0.01 0.19 0.61 -0.51 4.01 4.31 2os6A7 THR 58 H 0.01 0.40 -0.64 -0.55 8.28 7.49 2os6A7 THR 58 HA 0.01 0.01 0.51 -0.75 4.39 4.16 2os6A7 THR 58 HB 0.00 0.02 0.00 -0.04 4.32 4.31 2os6A7 THR 58 HG23 0.00 0.01 0.03 -0.04 1.22 1.23 2os6A7 LEU 59 H 0.01 0.13 0.23 -0.55 8.37 8.20 2os6A7 LEU 59 HA 0.02 0.06 0.71 -0.75 4.35 4.38 2os6A7 LEU 59 HB2 0.02 0.06 0.11 -0.04 1.64 1.79 2os6A7 LEU 59 HB3 0.02 0.05 0.11 -0.04 1.64 1.77 2os6A7 LEU 59 HG 0.02 -0.05 0.09 -0.04 1.64 1.66 2os6A7 LEU 59 HD13 0.03 0.01 -0.02 -0.04 0.93 0.92 2os6A7 LEU 59 HD23 0.01 0.02 0.09 -0.04 0.89 0.97 2os6A7 VAL 60 H 0.02 0.46 0.20 -0.55 8.24 8.37 2os6A7 VAL 60 HA 0.03 0.14 0.81 -0.75 4.13 4.35 2os6A7 VAL 60 HB 0.01 -0.06 0.14 -0.04 2.12 2.16 2os6A7 VAL 60 HG13 0.00 0.01 -0.16 -0.04 0.97 0.78 2os6A7 VAL 60 HG23 0.01 0.06 -0.05 -0.04 0.95 0.93 2os6A7 THR 61 H 0.04 0.17 -0.37 -0.55 8.28 7.58 2os6A7 THR 61 HA 0.02 0.21 0.71 -0.75 4.39 4.58 2os6A7 THR 61 HB 0.04 -0.04 0.22 -0.04 4.32 4.50 2os6A7 THR 61 HG23 0.03 0.06 0.07 -0.04 1.22 1.33 2os6A7 HIS 62 H 0.08 0.07 -0.55 -0.55 8.41 7.46 2os6A7 HIS 62 HA 0.01 0.08 0.36 -0.75 4.63 4.32 2os6A7 HIS 62 HB2 0.01 0.04 -0.42 -0.04 3.26 2.85 2os6A7 HIS 62 HB3 0.00 -0.01 0.12 -0.04 3.20 3.26 2os6A7 HIS 62 HD2 0.01 0.03 0.05 -0.04 6.97 7.01 2os6A7 HIS 62 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.68 2os6A7 SER 63 H 0.02 0.24 0.01 -0.55 8.46 8.19 2os6A7 SER 63 HA 0.06 0.20 0.82 -0.75 4.49 4.82 2os6A7 SER 63 HB2 0.02 0.01 -0.02 -0.04 3.95 3.92 2os6A7 SER 63 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 2os6A7 ASN 64 H 0.02 0.11 0.13 -0.55 8.53 8.24 2os6A7 ASN 64 HA 0.03 0.22 0.64 -0.75 4.76 4.90 2os6A7 ASN 64 HB2 0.02 0.05 0.13 -0.04 2.88 3.04 2os6A7 ASN 64 HB3 0.04 -0.19 0.07 -0.04 2.79 2.67 2os6A7 ASN 64 HD21 0.02 -0.00 0.02 -0.04 7.03 7.03 2os6A7 ASN 64 HD22 0.02 0.07 0.01 -0.04 7.74 7.80 2os6A7 HIS 65 H 0.11 0.17 0.17 -0.55 8.41 8.32 2os6A7 HIS 65 HA -0.01 0.23 0.51 -0.75 4.63 4.60 2os6A7 HIS 65 HB2 -0.01 0.09 0.13 -0.04 3.26 3.44 2os6A7 HIS 65 HB3 -0.01 -0.09 0.22 -0.04 3.20 3.29 2os6A7 HIS 65 HD2 -0.01 0.06 0.02 -0.04 6.97 6.99 2os6A7 HIS 65 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 2os6A7 LEU 66 H 0.17 0.14 0.10 -0.55 8.37 8.23 2os6A7 LEU 66 HA -0.07 0.13 0.40 -0.75 4.35 4.06 2os6A7 LEU 66 HB2 0.06 -0.03 0.10 -0.04 1.64 1.72 2os6A7 LEU 66 HB3 0.02 0.07 0.01 -0.04 1.64 1.70 2os6A7 LEU 66 HG 0.26 -0.03 0.05 -0.04 1.64 1.88 2os6A7 LEU 66 HD13 0.05 0.02 0.03 -0.04 0.93 0.98 2os6A7 LEU 66 HD23 0.04 0.02 0.03 -0.04 0.89 0.94 2os6A7 GLU 67 H -0.00 -0.06 -0.64 -0.55 8.60 7.35 2os6A7 GLU 67 HA -0.02 0.14 0.42 -0.75 4.29 4.08 2os6A7 GLU 67 HB2 0.00 -0.15 0.03 -0.04 2.09 1.93 2os6A7 GLU 67 HB3 -0.01 0.10 -0.05 -0.04 1.99 1.99 2os6A7 GLU 67 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 2os6A7 GLU 67 HG3 -0.00 0.09 0.01 -0.04 2.34 2.40 2os6A7 VAL 68 H -0.05 0.43 -0.15 -0.55 8.24 7.92 2os6A7 VAL 68 HA -0.04 0.06 0.37 -0.75 4.13 3.76 2os6A7 VAL 68 HB -0.03 0.01 0.09 -0.04 2.12 2.15 2os6A7 VAL 68 HG13 -0.11 0.05 0.11 -0.04 0.97 0.98 2os6A7 VAL 68 HG23 -0.04 0.00 -0.06 -0.04 0.95 0.81 2os6A7 VAL 69 H -0.16 0.40 -0.22 -0.55 8.24 7.71 2os6A7 VAL 69 HA -0.16 0.08 0.40 -0.75 4.13 3.70 2os6A7 VAL 69 HB -0.26 0.03 0.06 -0.04 2.12 1.92 2os6A7 VAL 69 HG13 -0.16 0.00 0.03 -0.04 0.97 0.81 2os6A7 VAL 69 HG23 -0.15 -0.00 -0.05 -0.04 0.95 0.71 2os6A7 LYS 70 H -0.09 0.40 -0.25 -0.55 8.42 7.93 2os6A7 LYS 70 HA -0.07 0.01 0.39 -0.75 4.32 3.90 2os6A7 LYS 70 HB2 -0.04 0.13 0.19 -0.04 1.87 2.11 2os6A7 LYS 70 HB3 -0.04 0.04 0.13 -0.04 1.79 1.88 2os6A7 LYS 70 HG2 -0.02 -0.01 -0.06 -0.04 1.46 1.33 2os6A7 LYS 70 HG3 -0.03 -0.01 0.06 -0.04 1.46 1.43 2os6A7 LYS 70 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 2os6A7 LYS 70 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2os6A7 LYS 70 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 2os6A7 LYS 70 HE3 -0.03 0.01 0.02 -0.04 2.99 2.94 2os6A7 LEU 71 H -0.06 0.50 -0.25 -0.55 8.37 8.02 2os6A7 LEU 71 HA -0.03 0.05 0.44 -0.75 4.35 4.05 2os6A7 LEU 71 HB2 -0.03 0.15 0.13 -0.04 1.64 1.85 2os6A7 LEU 71 HB3 -0.03 0.04 -0.00 -0.04 1.64 1.60 2os6A7 LEU 71 HG -0.02 -0.03 0.03 -0.04 1.64 1.58 2os6A7 LEU 71 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.82 2os6A7 LEU 71 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 2os6A7 ILE 72 H -0.08 0.50 -0.13 -0.55 8.25 8.00 2os6A7 ILE 72 HA -0.03 0.05 0.32 -0.75 4.18 3.77 2os6A7 ILE 72 HB -0.16 0.01 0.06 -0.04 1.89 1.76 2os6A7 ILE 72 HG12 -0.02 -0.05 -0.06 -0.04 1.49 1.32 2os6A7 ILE 72 HG13 -0.05 0.08 0.07 -0.04 1.21 1.26 2os6A7 ILE 72 HG23 -0.09 -0.03 -0.13 -0.04 0.93 0.64 2os6A7 ILE 72 HD13 -0.06 -0.04 -0.16 -0.04 0.88 0.58 2os6A7 LYS 73 H -0.14 0.51 -0.28 -0.55 8.42 7.96 2os6A7 LYS 73 HA -0.29 0.00 0.42 -0.75 4.32 3.70 2os6A7 LYS 73 HB2 -0.18 0.14 0.11 -0.04 1.87 1.90 2os6A7 LYS 73 HB3 -0.09 0.03 0.03 -0.04 1.79 1.72 2os6A7 LYS 73 HG2 -0.06 -0.02 0.02 -0.04 1.46 1.36 2os6A7 LYS 73 HG3 -0.19 -0.06 0.08 -0.04 1.46 1.25 2os6A7 LYS 73 HD2 -0.07 -0.00 -0.03 -0.04 1.69 1.55 2os6A7 LYS 73 HD3 -0.06 -0.05 0.00 -0.04 1.68 1.53 2os6A7 LYS 73 HE2 -0.20 0.03 -0.01 -0.04 2.99 2.77 2os6A7 LYS 73 HE3 -0.11 -0.02 -0.10 -0.04 2.99 2.72 2os6A7 SER 74 H -0.05 0.32 -0.50 -0.55 8.46 7.69 2os6A7 SER 74 HA -0.01 -0.02 0.52 -0.75 4.49 4.22 2os6A7 SER 74 HB2 -0.02 -0.11 0.15 -0.04 3.95 3.93 2os6A7 SER 74 HB3 -0.03 0.00 0.14 -0.04 3.93 4.00 2os6A7 GLY 75 H 0.03 0.63 -0.02 -0.55 8.43 8.52 2os6A7 GLY 75 HA2 -0.03 -0.10 0.35 -0.51 4.01 3.72 2os6A7 GLY 75 HA3 -0.02 0.15 0.34 -0.51 4.01 3.96 2os6A7 SER 76 H -0.07 0.08 0.14 -0.55 8.46 8.07 2os6A7 SER 76 HA 0.07 0.08 0.54 -0.75 4.49 4.43 2os6A7 SER 76 HB2 0.04 -0.00 0.15 -0.04 3.95 4.09 2os6A7 SER 76 HB3 0.02 -0.07 0.23 -0.04 3.93 4.07 2os6A7 TYR 77 H -0.35 0.08 0.15 -0.55 8.29 7.62 2os6A7 TYR 77 HA -0.08 0.26 1.11 -0.75 4.56 5.10 2os6A7 TYR 77 HB2 -0.05 0.10 0.03 -0.04 3.06 3.10 2os6A7 TYR 77 HB3 -0.06 -0.11 0.07 -0.04 2.98 2.83 2os6A7 TYR 77 HD2 -0.01 -0.02 -0.13 -0.04 7.15 6.94 2os6A7 TYR 77 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.78 2os6A7 VAL 78 H 0.13 0.72 0.34 -0.55 8.24 8.88 2os6A7 VAL 78 HA 0.05 0.06 0.62 -0.75 4.13 4.11 2os6A7 VAL 78 HB 0.06 0.17 -0.26 -0.04 2.12 2.05 2os6A7 VAL 78 HG13 0.18 0.01 -0.13 -0.04 0.97 0.99 2os6A7 VAL 78 HG23 0.04 -0.00 -0.04 -0.04 0.95 0.91 2os6A7 ALA 79 H 0.06 0.15 0.16 -0.55 8.40 8.23 2os6A7 ALA 79 HA 0.05 0.17 0.74 -0.75 4.34 4.55 2os6A7 ALA 79 HB3 0.04 -0.01 0.01 -0.04 1.41 1.41 2os6A7 LEU 80 H 0.03 0.62 0.18 -0.55 8.37 8.65 2os6A7 LEU 80 HA 0.02 0.09 1.10 -0.75 4.35 4.81 2os6A7 LEU 80 HB2 0.03 0.10 0.19 -0.04 1.64 1.92 2os6A7 LEU 80 HB3 0.02 0.02 -0.01 -0.04 1.64 1.62 2os6A7 LEU 80 HG 0.04 0.05 -0.12 -0.04 1.64 1.57 2os6A7 LEU 80 HD13 0.08 0.01 -0.34 -0.04 0.93 0.65 2os6A7 LEU 80 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 2os6A7 THR 81 H 0.02 0.31 -0.08 -0.55 8.28 7.98 2os6A7 THR 81 HA 0.01 0.09 0.66 -0.75 4.39 4.39 2os6A7 THR 81 HB 0.01 -0.13 0.17 -0.04 4.32 4.32 2os6A7 THR 81 HG23 0.01 0.04 -0.10 -0.04 1.22 1.14 2os6A7 VAL 82 H 0.00 0.71 0.54 -0.55 8.24 8.95 2os6A7 VAL 82 HA 0.01 0.08 1.12 -0.75 4.13 4.58 2os6A7 VAL 82 HB -0.03 -0.11 -0.31 -0.04 2.12 1.63 2os6A7 VAL 82 HG13 -0.01 0.02 -0.25 -0.04 0.97 0.69 2os6A7 VAL 82 HG23 -0.02 0.05 -0.13 -0.04 0.95 0.81 2os6A7 GLN 83 H 0.00 0.47 0.27 -0.55 8.47 8.67 2os6A7 GLN 83 HA 0.01 0.15 1.06 -0.75 4.36 4.83 2os6A7 GLN 83 HB2 0.03 0.06 0.03 -0.04 2.15 2.23 2os6A7 GLN 83 HB3 0.04 -0.01 -0.00 -0.04 2.02 2.01 2os6A7 GLN 83 HG2 0.02 0.17 -0.26 -0.04 2.40 2.28 2os6A7 GLN 83 HG3 0.02 -0.04 -0.06 -0.04 2.39 2.27 2os6A7 GLN 83 HE21 0.03 0.02 -0.07 -0.04 6.97 6.91 2os6A7 GLN 83 HE22 0.03 -0.01 -0.07 -0.04 7.69 7.59 2os6A7 GLY 84 H 0.02 0.64 0.37 -0.55 8.43 8.92 2os6A7 GLY 84 HA2 0.05 0.10 0.56 -0.51 4.01 4.21 2os6A7 GLY 84 HA3 0.01 0.04 0.39 -0.51 4.01 3.95 2os6A7 ARG 85 H 0.03 0.17 0.16 -0.55 8.46 8.27 2os6A7 ARG 85 HA 0.02 0.14 0.87 -0.75 4.34 4.63 2os6A7 ARG 85 HB2 0.02 0.06 0.05 -0.04 1.90 1.98 2os6A7 ARG 85 HB3 0.03 -0.03 0.03 -0.04 1.80 1.80 2os6A7 ARG 85 HG2 0.03 -0.03 0.08 -0.04 1.67 1.71 2os6A7 ARG 85 HG3 0.02 0.03 -0.27 -0.04 1.67 1.41 2os6A7 ARG 85 HD2 0.03 0.00 -0.03 -0.04 3.22 3.18 2os6A7 ARG 85 HD3 0.04 -0.00 0.01 -0.04 3.22 3.22 2os6A7 PRO 86 HA 0.01 0.15 0.37 -0.51 4.44 4.45 2os6A7 PRO 86 HB2 0.01 -0.02 -0.11 -0.04 2.28 2.11 2os6A7 PRO 86 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 2os6A7 PRO 86 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 2os6A7 PRO 86 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 2os6A7 PRO 86 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 2os6A7 PRO 86 HD3 0.01 0.12 0.19 -0.04 3.65 3.94 2os6A7 PRO 87 HA 0.01 0.03 0.42 -0.51 4.44 4.39 2os6A7 PRO 87 HB2 0.00 0.00 0.12 -0.04 2.28 2.36 2os6A7 PRO 87 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2os6A7 PRO 87 HG2 0.00 0.03 0.16 -0.04 2.03 2.19 2os6A7 PRO 87 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2os6A7 PRO 87 HD2 0.01 0.06 0.17 -0.04 3.68 3.87 2os6A7 PRO 87 HD3 0.01 0.36 0.30 -0.04 3.65 4.28 2os6A7 GLY 88 H 0.01 0.25 0.18 -0.55 8.43 8.32 2os6A7 GLY 88 HA2 0.00 -0.02 0.39 -0.51 4.01 3.87 2os6A7 GLY 88 HA3 0.00 0.10 0.53 -0.51 4.01 4.14 2os6A7 SER 89 H 0.00 0.66 -0.24 -0.55 8.46 8.34 2os6A7 SER 89 HA 0.00 0.16 0.35 -0.75 4.49 4.25 2os6A7 SER 89 HB2 0.00 -0.01 -0.13 -0.04 3.95 3.77 2os6A7 SER 89 HB3 0.00 -0.01 0.01 -0.04 3.93 3.90