============================================================================= 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. PHE 11 1.000 0.176 -7.477 -18.569 -99.200 -91.000 PHE 15 1.000 -3.203 -6.363 -13.896 -99.200 -91.000 TYR 24 0.840 2.646 3.816 -15.788 -99.200 -91.000 HIS 51 0.900 4.646 -7.547 -18.994 -99.200 -91.000 TRP 100 1.040 58.265 -20.911 -26.778 -99.200 -91.000 TRP6 100 1.020 59.527 -19.222 -27.835 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ov6A1 MET 1 HA -0.01 0.26 0.39 -0.75 4.52 4.41 2ov6A1 MET 1 HB2 -0.01 -0.13 0.14 -0.04 2.15 2.11 2ov6A1 MET 1 HB3 -0.01 0.01 0.10 -0.04 2.03 2.10 2ov6A1 MET 1 HG2 -0.01 -0.01 0.03 -0.04 2.63 2.59 2ov6A1 MET 1 HG3 -0.01 -0.03 -0.03 -0.04 2.56 2.45 2ov6A1 MET 1 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 2ov6A1 GLU 2 H -0.01 0.18 -0.03 -0.55 8.60 8.19 2ov6A1 GLU 2 HA -0.02 0.22 0.81 -0.75 4.29 4.55 2ov6A1 GLU 2 HB2 -0.01 -0.03 -0.13 -0.04 2.09 1.88 2ov6A1 GLU 2 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.93 2ov6A1 GLU 2 HG2 -0.01 0.08 -0.17 -0.04 2.34 2.20 2ov6A1 GLU 2 HG3 -0.00 0.08 -0.10 -0.04 2.34 2.28 2ov6A1 LEU 3 H -0.05 0.14 0.10 -0.55 8.37 8.01 2ov6A1 LEU 3 HA -0.07 0.28 1.01 -0.75 4.35 4.82 2ov6A1 LEU 3 HB2 -0.09 0.00 0.08 -0.04 1.64 1.59 2ov6A1 LEU 3 HB3 -0.17 -0.15 0.08 -0.04 1.64 1.37 2ov6A1 LEU 3 HG -0.10 0.09 0.01 -0.04 1.64 1.60 2ov6A1 LEU 3 HD13 -0.13 -0.00 -0.06 -0.04 0.93 0.70 2ov6A1 LEU 3 HD23 -0.05 -0.02 -0.22 -0.04 0.89 0.56 2ov6A1 ALA 4 H -0.06 0.70 0.26 -0.55 8.40 8.75 2ov6A1 ALA 4 HA -0.11 0.26 1.06 -0.75 4.34 4.79 2ov6A1 ALA 4 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.36 2ov6A1 VAL 5 H -0.17 0.75 0.44 -0.55 8.24 8.72 2ov6A1 VAL 5 HA -0.02 0.38 1.10 -0.75 4.13 4.83 2ov6A1 VAL 5 HB -0.00 -0.17 -0.02 -0.04 2.12 1.89 2ov6A1 VAL 5 HG13 0.09 -0.03 -0.03 -0.04 0.97 0.97 2ov6A1 VAL 5 HG23 -0.20 0.04 -0.48 -0.04 0.95 0.27 2ov6A1 ILE 6 H 0.03 0.77 0.37 -0.55 8.25 8.87 2ov6A1 ILE 6 HA 0.18 0.03 0.94 -0.75 4.18 4.57 2ov6A1 ILE 6 HB 0.07 -0.07 0.14 -0.04 1.89 1.99 2ov6A1 ILE 6 HG12 0.27 0.00 -0.14 -0.04 1.49 1.58 2ov6A1 ILE 6 HG13 0.24 0.01 -0.73 -0.04 1.21 0.69 2ov6A1 ILE 6 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.83 2ov6A1 ILE 6 HD13 0.06 0.01 -0.21 -0.04 0.88 0.70 2ov6A1 GLY 7 H 0.08 0.46 -0.02 -0.55 8.43 8.40 2ov6A1 GLY 7 HA2 -0.06 0.12 0.77 -0.51 4.01 4.33 2ov6A1 GLY 7 HA3 -0.37 -0.04 0.38 -0.51 4.01 3.47 2ov6A1 LYS 8 H -0.24 0.09 0.14 -0.55 8.42 7.86 2ov6A1 LYS 8 HA -0.01 0.20 0.84 -0.75 4.32 4.60 2ov6A1 LYS 8 HB2 0.01 -0.13 0.18 -0.04 1.87 1.90 2ov6A1 LYS 8 HB3 -0.06 0.13 0.03 -0.04 1.79 1.85 2ov6A1 LYS 8 HG2 -0.10 0.05 0.05 -0.04 1.46 1.42 2ov6A1 LYS 8 HG3 0.15 -0.30 -0.16 -0.04 1.46 1.11 2ov6A1 LYS 8 HD2 0.07 -0.06 -0.02 -0.04 1.69 1.64 2ov6A1 LYS 8 HD3 0.00 0.08 0.00 -0.04 1.68 1.73 2ov6A1 LYS 8 HE2 0.05 0.01 -0.03 -0.04 2.99 2.99 2ov6A1 LYS 8 HE3 0.26 0.01 -0.09 -0.04 2.99 3.13 2ov6A1 SER 9 H 0.04 0.19 0.15 -0.55 8.46 8.30 2ov6A1 SER 9 HA 0.08 0.20 0.48 -0.75 4.49 4.49 2ov6A1 SER 9 HB2 0.04 0.09 0.09 -0.04 3.95 4.13 2ov6A1 SER 9 HB3 0.04 -0.03 0.19 -0.04 3.93 4.08 2ov6A1 GLU 10 H 0.05 0.12 0.05 -0.55 8.60 8.28 2ov6A1 GLU 10 HA 0.02 0.12 0.33 -0.75 4.29 4.01 2ov6A1 GLU 10 HB2 0.06 -0.02 -0.00 -0.04 2.09 2.08 2ov6A1 GLU 10 HB3 0.01 0.09 0.05 -0.04 1.99 2.10 2ov6A1 GLU 10 HG2 0.03 -0.11 0.10 -0.04 2.34 2.32 2ov6A1 GLU 10 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 2ov6A1 PHE 11 H 0.21 -0.04 -0.98 -0.55 8.34 6.98 2ov6A1 PHE 11 HA 0.00 0.12 0.41 -0.75 4.62 4.40 2ov6A1 PHE 11 HB2 -0.01 -0.21 0.01 -0.04 3.15 2.90 2ov6A1 PHE 11 HB3 0.11 0.15 -0.07 -0.04 3.06 3.20 2ov6A1 PHE 11 HD2 0.15 -0.01 -0.10 -0.04 7.28 7.27 2ov6A1 PHE 11 HE2 0.25 0.04 -0.06 -0.04 7.38 7.57 2ov6A1 PHE 11 HZ 0.32 0.04 -0.05 -0.04 7.32 7.59 2ov6A1 VAL 12 H 0.20 0.36 -0.10 -0.55 8.24 8.15 2ov6A1 VAL 12 HA 0.23 0.05 0.47 -0.75 4.13 4.12 2ov6A1 VAL 12 HB 0.07 0.08 0.13 -0.04 2.12 2.37 2ov6A1 VAL 12 HG13 0.13 -0.02 -0.21 -0.04 0.97 0.83 2ov6A1 VAL 12 HG23 0.07 0.02 -0.08 -0.04 0.95 0.92 2ov6A1 THR 13 H 0.05 0.35 -0.29 -0.55 8.28 7.84 2ov6A1 THR 13 HA 0.02 0.07 0.36 -0.75 4.39 4.09 2ov6A1 THR 13 HB -0.02 0.09 -0.04 -0.04 4.32 4.30 2ov6A1 THR 13 HG23 -0.00 0.00 0.01 -0.04 1.22 1.18 2ov6A1 GLY 14 H -0.09 0.26 -0.44 -0.55 8.43 7.61 2ov6A1 GLY 14 HA2 -0.16 0.08 0.47 -0.51 4.01 3.90 2ov6A1 GLY 14 HA3 -0.34 0.06 0.29 -0.51 4.01 3.51 2ov6A1 PHE 15 H -0.07 0.32 -0.07 -0.55 8.34 7.97 2ov6A1 PHE 15 HA -0.05 0.07 0.49 -0.75 4.62 4.38 2ov6A1 PHE 15 HB2 -0.02 0.04 0.14 -0.04 3.15 3.27 2ov6A1 PHE 15 HB3 -0.02 0.04 -0.01 -0.04 3.06 3.03 2ov6A1 PHE 15 HD2 -0.01 0.04 -0.06 -0.04 7.28 7.22 2ov6A1 PHE 15 HE2 -0.03 -0.03 -0.07 -0.04 7.38 7.22 2ov6A1 PHE 15 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 2ov6A1 ARG 16 H 0.10 0.63 -0.09 -0.55 8.46 8.55 2ov6A1 ARG 16 HA 0.05 -0.00 0.36 -0.75 4.34 4.00 2ov6A1 ARG 16 HB2 0.04 0.02 0.12 -0.04 1.90 2.04 2ov6A1 ARG 16 HB3 0.03 0.04 0.09 -0.04 1.80 1.92 2ov6A1 ARG 16 HG2 0.02 -0.06 -0.03 -0.04 1.67 1.56 2ov6A1 ARG 16 HG3 0.02 0.03 -0.21 -0.04 1.67 1.47 2ov6A1 ARG 16 HD2 0.02 0.01 0.13 -0.04 3.22 3.34 2ov6A1 ARG 16 HD3 0.02 -0.01 0.06 -0.04 3.22 3.25 2ov6A1 LEU 17 H 0.00 0.21 -0.80 -0.55 8.37 7.24 2ov6A1 LEU 17 HA -0.00 0.02 0.37 -0.75 4.35 3.99 2ov6A1 LEU 17 HB2 -0.04 0.26 0.13 -0.04 1.64 1.95 2ov6A1 LEU 17 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.52 2ov6A1 LEU 17 HG -0.02 -0.03 0.06 -0.04 1.64 1.61 2ov6A1 LEU 17 HD13 -0.04 0.00 0.05 -0.04 0.93 0.91 2ov6A1 LEU 17 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 2ov6A1 ALA 18 H 0.03 0.28 -0.09 -0.55 8.40 8.07 2ov6A1 ALA 18 HA 0.01 0.12 0.62 -0.75 4.34 4.35 2ov6A1 ALA 18 HB3 0.04 -0.02 0.09 -0.04 1.41 1.48 2ov6A1 GLY 19 H 0.05 0.40 -0.25 -0.55 8.43 8.08 2ov6A1 GLY 19 HA2 0.03 -0.01 0.27 -0.51 4.01 3.78 2ov6A1 GLY 19 HA3 0.02 0.09 0.36 -0.51 4.01 3.97 2ov6A1 ILE 20 H 0.06 0.07 -0.65 -0.55 8.25 7.17 2ov6A1 ILE 20 HA -0.00 0.21 0.81 -0.75 4.18 4.45 2ov6A1 ILE 20 HB 0.04 -0.05 0.10 -0.04 1.89 1.94 2ov6A1 ILE 20 HG12 0.01 0.06 -0.19 -0.04 1.49 1.34 2ov6A1 ILE 20 HG13 0.03 0.12 -0.16 -0.04 1.21 1.16 2ov6A1 ILE 20 HG23 0.00 -0.01 0.07 -0.04 0.93 0.96 2ov6A1 ILE 20 HD13 0.02 -0.02 0.01 -0.04 0.88 0.85 2ov6A1 SER 21 H -0.02 0.20 -0.58 -0.55 8.46 7.51 2ov6A1 SER 21 HA -0.17 0.05 0.38 -0.75 4.49 3.99 2ov6A1 SER 21 HB2 -0.03 -0.09 -0.38 -0.04 3.95 3.40 2ov6A1 SER 21 HB3 -0.83 -0.07 -0.11 -0.04 3.93 2.87 2ov6A1 LYS 22 H -0.14 0.46 0.20 -0.55 8.42 8.38 2ov6A1 LYS 22 HA -0.13 0.06 0.72 -0.75 4.32 4.22 2ov6A1 LYS 22 HB2 -0.12 0.11 0.26 -0.04 1.87 2.08 2ov6A1 LYS 22 HB3 -0.27 -0.07 0.15 -0.04 1.79 1.56 2ov6A1 LYS 22 HG2 -0.08 -0.01 0.02 -0.04 1.46 1.34 2ov6A1 LYS 22 HG3 -0.13 0.00 0.04 -0.04 1.46 1.34 2ov6A1 LYS 22 HD2 -0.05 -0.03 -0.14 -0.04 1.69 1.42 2ov6A1 LYS 22 HD3 -0.05 0.00 -0.00 -0.04 1.68 1.60 2ov6A1 LYS 22 HE2 -0.01 0.05 -0.00 -0.04 2.99 2.98 2ov6A1 LYS 22 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2ov6A1 VAL 23 H -0.12 0.23 0.25 -0.55 8.24 8.05 2ov6A1 VAL 23 HA -0.17 0.24 1.03 -0.75 4.13 4.48 2ov6A1 VAL 23 HB 0.17 -0.08 -0.04 -0.04 2.12 2.13 2ov6A1 VAL 23 HG13 0.28 -0.04 -0.17 -0.04 0.97 1.00 2ov6A1 VAL 23 HG23 0.07 0.03 -0.34 -0.04 0.95 0.67 2ov6A1 TYR 24 H 0.02 0.46 0.24 -0.55 8.29 8.46 2ov6A1 TYR 24 HA 0.04 0.22 0.87 -0.75 4.56 4.94 2ov6A1 TYR 24 HB2 0.02 -0.05 0.14 -0.04 3.06 3.13 2ov6A1 TYR 24 HB3 0.02 -0.09 0.09 -0.04 2.98 2.96 2ov6A1 TYR 24 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.07 2ov6A1 TYR 24 HE2 0.01 0.01 -0.10 -0.04 6.85 6.73 2ov6A1 GLU 25 H 0.19 0.22 0.05 -0.55 8.60 8.51 2ov6A1 GLU 25 HA 0.07 0.28 0.58 -0.75 4.29 4.46 2ov6A1 GLU 25 HB2 0.08 0.05 -0.50 -0.04 2.09 1.68 2ov6A1 GLU 25 HB3 0.08 0.04 0.05 -0.04 1.99 2.12 2ov6A1 GLU 25 HG2 0.03 0.07 -0.23 -0.04 2.34 2.17 2ov6A1 GLU 25 HG3 0.04 -0.21 -0.03 -0.04 2.34 2.11 2ov6A1 THR 26 H 0.03 0.84 0.13 -0.55 8.28 8.73 2ov6A1 THR 26 HA 0.01 0.16 0.91 -0.75 4.39 4.72 2ov6A1 THR 26 HB 0.00 0.05 -0.00 -0.04 4.32 4.33 2ov6A1 THR 26 HG23 0.01 -0.00 -0.17 -0.04 1.22 1.02 2ov6A1 PRO 27 HA -0.00 0.07 0.43 -0.51 4.44 4.43 2ov6A1 PRO 27 HB2 0.00 0.05 -0.02 -0.04 2.28 2.28 2ov6A1 PRO 27 HB3 0.01 -0.02 0.08 -0.04 2.02 2.04 2ov6A1 PRO 27 HG2 0.00 -0.03 0.11 -0.04 2.03 2.07 2ov6A1 PRO 27 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 2ov6A1 PRO 27 HD2 0.01 0.16 0.19 -0.04 3.68 4.00 2ov6A1 PRO 27 HD3 0.02 0.09 -0.29 -0.04 3.65 3.42 2ov6A1 ASP 28 H 0.00 0.09 -0.04 -0.55 8.40 7.90 2ov6A1 ASP 28 HA -0.00 0.22 0.80 -0.75 4.63 4.90 2ov6A1 ASP 28 HB2 -0.00 -0.22 0.05 -0.04 2.71 2.50 2ov6A1 ASP 28 HB3 -0.00 0.06 0.13 -0.04 2.70 2.84 2ov6A1 ILE 29 H -0.00 0.18 0.18 -0.55 8.25 8.06 2ov6A1 ILE 29 HA -0.00 0.16 0.43 -0.75 4.18 4.01 2ov6A1 ILE 29 HB -0.00 0.08 0.11 -0.04 1.89 2.03 2ov6A1 ILE 29 HG12 -0.00 -0.01 -0.16 -0.04 1.49 1.28 2ov6A1 ILE 29 HG13 -0.00 -0.04 -0.36 -0.04 1.21 0.77 2ov6A1 ILE 29 HG23 -0.00 0.01 0.15 -0.04 0.93 1.05 2ov6A1 ILE 29 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 2ov6A1 PRO 30 HA -0.01 0.15 0.43 -0.51 4.44 4.50 2ov6A1 PRO 30 HB2 -0.01 0.07 -0.05 -0.04 2.28 2.25 2ov6A1 PRO 30 HB3 -0.01 0.09 0.08 -0.04 2.02 2.14 2ov6A1 PRO 30 HG2 -0.00 -0.02 0.04 -0.04 2.03 2.00 2ov6A1 PRO 30 HG3 -0.00 0.12 0.06 -0.04 2.03 2.17 2ov6A1 PRO 30 HD2 -0.00 -0.14 0.07 -0.04 3.68 3.56 2ov6A1 PRO 30 HD3 -0.00 0.20 0.17 -0.04 3.65 3.97 2ov6A1 ALA 31 H -0.01 0.10 -0.31 -0.55 8.40 7.64 2ov6A1 ALA 31 HA -0.01 0.10 0.39 -0.75 4.34 4.07 2ov6A1 ALA 31 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 2ov6A1 THR 32 H -0.01 0.29 -0.66 -0.55 8.28 7.34 2ov6A1 THR 32 HA -0.02 -0.02 0.31 -0.75 4.39 3.90 2ov6A1 THR 32 HB -0.01 0.21 0.05 -0.04 4.32 4.53 2ov6A1 THR 32 HG23 -0.01 -0.04 -0.08 -0.04 1.22 1.06 2ov6A1 GLU 33 H -0.02 0.39 -0.43 -0.55 8.60 7.99 2ov6A1 GLU 33 HA -0.03 0.02 0.32 -0.75 4.29 3.85 2ov6A1 GLU 33 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.06 2ov6A1 GLU 33 HB3 -0.02 0.03 0.11 -0.04 1.99 2.07 2ov6A1 GLU 33 HG2 -0.02 -0.04 0.06 -0.04 2.34 2.30 2ov6A1 GLU 33 HG3 -0.02 -0.04 -0.18 -0.04 2.34 2.05 2ov6A1 SER 34 H -0.04 0.46 -0.40 -0.55 8.46 7.94 2ov6A1 SER 34 HA -0.05 0.05 0.40 -0.75 4.49 4.14 2ov6A1 SER 34 HB2 -0.03 -0.02 0.16 -0.04 3.95 4.01 2ov6A1 SER 34 HB3 -0.06 0.05 0.15 -0.04 3.93 4.03 2ov6A1 ALA 35 H -0.10 0.30 -0.09 -0.55 8.40 7.97 2ov6A1 ALA 35 HA -0.36 0.07 0.43 -0.75 4.34 3.72 2ov6A1 ALA 35 HB3 -0.22 0.03 0.02 -0.04 1.41 1.19 2ov6A1 VAL 36 H -0.08 0.44 -0.33 -0.55 8.24 7.72 2ov6A1 VAL 36 HA -0.05 0.01 0.36 -0.75 4.13 3.70 2ov6A1 VAL 36 HB -0.04 0.07 0.07 -0.04 2.12 2.18 2ov6A1 VAL 36 HG13 -0.03 0.05 -0.16 -0.04 0.97 0.79 2ov6A1 VAL 36 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.84 2ov6A1 ARG 37 H -0.07 0.42 -0.42 -0.55 8.46 7.84 2ov6A1 ARG 37 HA -0.03 0.05 0.44 -0.75 4.34 4.05 2ov6A1 ARG 37 HB2 -0.03 -0.05 0.09 -0.04 1.90 1.88 2ov6A1 ARG 37 HB3 -0.05 0.13 0.18 -0.04 1.80 2.02 2ov6A1 ARG 37 HG2 -0.08 0.08 0.06 -0.04 1.67 1.70 2ov6A1 ARG 37 HG3 -0.04 -0.06 -0.30 -0.04 1.67 1.23 2ov6A1 ARG 37 HD2 -0.05 0.03 0.11 -0.04 3.22 3.26 2ov6A1 ARG 37 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.08 2ov6A1 SER 38 H -0.11 0.31 -0.30 -0.55 8.46 7.81 2ov6A1 SER 38 HA -0.03 0.14 0.62 -0.75 4.49 4.46 2ov6A1 SER 38 HB2 -0.19 0.07 0.01 -0.04 3.95 3.81 2ov6A1 SER 38 HB3 -0.02 -0.01 0.09 -0.04 3.93 3.94 2ov6A1 VAL 39 H -0.05 0.25 -0.38 -0.55 8.24 7.50 2ov6A1 VAL 39 HA 0.04 0.10 0.53 -0.75 4.13 4.05 2ov6A1 VAL 39 HB -0.01 0.07 0.04 -0.04 2.12 2.18 2ov6A1 VAL 39 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.76 2ov6A1 VAL 39 HG23 0.03 -0.03 -0.19 -0.04 0.95 0.72 2ov6A1 LEU 40 H -0.02 0.44 -0.18 -0.55 8.37 8.06 2ov6A1 LEU 40 HA -0.00 0.04 0.33 -0.75 4.35 3.97 2ov6A1 LEU 40 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.65 2ov6A1 LEU 40 HB3 -0.01 0.11 0.14 -0.04 1.64 1.84 2ov6A1 LEU 40 HG -0.01 0.05 -0.03 -0.04 1.64 1.61 2ov6A1 LEU 40 HD13 -0.01 -0.02 -0.28 -0.04 0.93 0.59 2ov6A1 LEU 40 HD23 -0.01 -0.02 0.09 -0.04 0.89 0.91 2ov6A1 GLU 41 H 0.00 0.06 -0.78 -0.55 8.60 7.34 2ov6A1 GLU 41 HA 0.00 0.22 0.85 -0.75 4.29 4.61 2ov6A1 GLU 41 HB2 0.01 0.00 0.00 -0.04 2.09 2.06 2ov6A1 GLU 41 HB3 0.00 0.01 -0.05 -0.04 1.99 1.91 2ov6A1 GLU 41 HG2 0.00 0.02 -0.03 -0.04 2.34 2.29 2ov6A1 GLU 41 HG3 0.01 0.10 -0.09 -0.04 2.34 2.33 2ov6A1 ASP 42 H 0.02 0.14 -0.16 -0.55 8.40 7.85 2ov6A1 ASP 42 HA 0.02 0.13 0.59 -0.75 4.63 4.62 2ov6A1 ASP 42 HB2 0.05 0.29 0.19 -0.04 2.71 3.19 2ov6A1 ASP 42 HB3 0.07 -0.05 0.05 -0.04 2.70 2.72 2ov6A1 LYS 43 H 0.01 0.16 -0.68 -0.55 8.42 7.36 2ov6A1 LYS 43 HA 0.01 0.06 0.53 -0.75 4.32 4.17 2ov6A1 LYS 43 HB2 0.00 -0.09 -0.03 -0.04 1.87 1.72 2ov6A1 LYS 43 HB3 0.01 0.07 -0.03 -0.04 1.79 1.80 2ov6A1 LYS 43 HG2 0.00 0.07 -0.30 -0.04 1.46 1.20 2ov6A1 LYS 43 HG3 0.00 -0.04 -0.13 -0.04 1.46 1.25 2ov6A1 LYS 43 HD2 -0.00 -0.08 -0.04 -0.04 1.69 1.53 2ov6A1 LYS 43 HD3 -0.00 0.07 0.08 -0.04 1.68 1.79 2ov6A1 LYS 43 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 2ov6A1 LYS 43 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.85 2ov6A1 SER 44 H 0.01 0.21 -0.25 -0.55 8.46 7.88 2ov6A1 SER 44 HA 0.00 0.21 0.72 -0.75 4.49 4.66 2ov6A1 SER 44 HB2 0.00 -0.01 0.01 -0.04 3.95 3.91 2ov6A1 SER 44 HB3 0.00 0.06 0.07 -0.04 3.93 4.02 2ov6A1 VAL 45 H 0.00 0.11 -0.79 -0.55 8.24 7.01 2ov6A1 VAL 45 HA 0.00 0.21 0.82 -0.75 4.13 4.41 2ov6A1 VAL 45 HB 0.01 0.01 -0.02 -0.04 2.12 2.07 2ov6A1 VAL 45 HG13 0.00 -0.03 -0.13 -0.04 0.97 0.78 2ov6A1 VAL 45 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 2ov6A1 GLY 46 H -0.00 0.13 -0.15 -0.55 8.43 7.86 2ov6A1 GLY 46 HA2 -0.01 0.13 0.43 -0.51 4.01 4.05 2ov6A1 GLY 46 HA3 -0.01 -0.02 0.50 -0.51 4.01 3.97 2ov6A1 ILE 47 H -0.02 0.55 0.28 -0.55 8.25 8.51 2ov6A1 ILE 47 HA -0.01 0.13 1.04 -0.75 4.18 4.59 2ov6A1 ILE 47 HB -0.03 -0.01 0.18 -0.04 1.89 1.99 2ov6A1 ILE 47 HG12 -0.01 -0.01 0.01 -0.04 1.49 1.44 2ov6A1 ILE 47 HG13 -0.01 0.02 -0.18 -0.04 1.21 0.99 2ov6A1 ILE 47 HG23 -0.02 -0.01 -0.02 -0.04 0.93 0.84 2ov6A1 ILE 47 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.80 2ov6A1 LEU 48 H -0.01 0.28 0.39 -0.55 8.37 8.48 2ov6A1 LEU 48 HA -0.02 0.31 1.05 -0.75 4.35 4.94 2ov6A1 LEU 48 HB2 -0.01 0.05 -0.07 -0.04 1.64 1.58 2ov6A1 LEU 48 HB3 0.01 -0.10 -0.01 -0.04 1.64 1.49 2ov6A1 LEU 48 HG 0.01 -0.07 -0.07 -0.04 1.64 1.47 2ov6A1 LEU 48 HD13 0.01 0.01 -0.30 -0.04 0.93 0.61 2ov6A1 LEU 48 HD23 -0.00 0.08 0.08 -0.04 0.89 1.00 2ov6A1 VAL 49 H -0.02 0.42 0.28 -0.55 8.24 8.36 2ov6A1 VAL 49 HA -0.06 0.07 0.84 -0.75 4.13 4.23 2ov6A1 VAL 49 HB -0.05 0.06 0.04 -0.04 2.12 2.13 2ov6A1 VAL 49 HG13 -0.06 -0.03 -0.02 -0.04 0.97 0.82 2ov6A1 VAL 49 HG23 -0.12 0.03 -0.09 -0.04 0.95 0.73 2ov6A1 MET 50 H -0.08 0.39 -0.08 -0.55 8.47 8.16 2ov6A1 MET 50 HA -0.04 0.16 1.07 -0.75 4.52 4.96 2ov6A1 MET 50 HB2 -0.03 -0.03 -0.13 -0.04 2.15 1.91 2ov6A1 MET 50 HB3 0.00 -0.00 0.11 -0.04 2.03 2.11 2ov6A1 MET 50 HG2 0.02 0.02 -0.20 -0.04 2.63 2.43 2ov6A1 MET 50 HG3 -0.01 -0.06 -0.33 -0.04 2.56 2.12 2ov6A1 MET 50 HE3 0.01 -0.00 -0.09 -0.04 2.10 1.98 2ov6A1 HIS 51 H 0.05 0.43 0.31 -0.55 8.41 8.65 2ov6A1 HIS 51 HA -0.07 0.12 1.17 -0.75 4.63 5.09 2ov6A1 HIS 51 HB2 -0.12 0.05 0.29 -0.04 3.26 3.44 2ov6A1 HIS 51 HB3 -0.10 -0.07 0.12 -0.04 3.20 3.10 2ov6A1 HIS 51 HD2 -0.31 0.17 -0.28 -0.04 6.97 6.51 2ov6A1 HIS 51 HE1 -0.25 0.05 -0.05 -0.04 7.75 7.45 2ov6A1 ASN 52 H -0.00 0.68 0.30 -0.55 8.53 8.97 2ov6A1 ASN 52 HA 0.01 -0.03 0.41 -0.75 4.76 4.40 2ov6A1 ASN 52 HB2 0.01 0.15 -0.03 -0.04 2.88 2.97 2ov6A1 ASN 52 HB3 0.01 -0.02 0.02 -0.04 2.79 2.76 2ov6A1 ASN 52 HD21 -0.01 -0.08 -1.27 -0.04 7.03 5.62 2ov6A1 ASN 52 HD22 -0.02 0.13 -0.45 -0.04 7.74 7.37 2ov6A1 ASP 53 H 0.06 0.09 -0.60 -0.55 8.40 7.41 2ov6A1 ASP 53 HA 0.01 0.10 0.38 -0.75 4.63 4.37 2ov6A1 ASP 53 HB2 0.01 -0.04 0.02 -0.04 2.71 2.65 2ov6A1 ASP 53 HB3 -0.01 0.06 0.06 -0.04 2.70 2.78 2ov6A1 ASP 54 H 0.02 0.14 -0.55 -0.55 8.40 7.46 2ov6A1 ASP 54 HA 0.00 0.22 0.85 -0.75 4.63 4.94 2ov6A1 ASP 54 HB2 0.01 -0.05 -0.01 -0.04 2.71 2.61 2ov6A1 ASP 54 HB3 0.01 -0.01 -0.08 -0.04 2.70 2.57 2ov6A1 ILE 55 H 0.01 0.14 0.15 -0.55 8.25 8.00 2ov6A1 ILE 55 HA 0.00 0.14 0.51 -0.75 4.18 4.07 2ov6A1 ILE 55 HB 0.00 -0.05 0.02 -0.04 1.89 1.82 2ov6A1 ILE 55 HG12 0.00 0.05 -0.07 -0.04 1.49 1.43 2ov6A1 ILE 55 HG13 0.01 -0.01 -0.01 -0.04 1.21 1.15 2ov6A1 ILE 55 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.83 2ov6A1 ILE 55 HD13 -0.00 -0.05 -0.40 -0.04 0.88 0.39 2ov6A1 GLY 56 H 0.01 0.37 0.04 -0.55 8.43 8.30 2ov6A1 GLY 56 HA2 0.00 0.02 0.26 -0.51 4.01 3.78 2ov6A1 GLY 56 HA3 0.00 0.12 0.26 -0.51 4.01 3.88 2ov6A1 ASN 57 H 0.00 0.13 -0.88 -0.55 8.53 7.23 2ov6A1 ASN 57 HA 0.00 0.03 0.31 -0.75 4.76 4.34 2ov6A1 ASN 57 HB2 -0.00 0.32 0.06 -0.04 2.88 3.21 2ov6A1 ASN 57 HB3 -0.00 -0.05 -0.04 -0.04 2.79 2.65 2ov6A1 ASN 57 HD21 -0.00 0.05 0.08 -0.04 7.03 7.11 2ov6A1 ASN 57 HD22 -0.00 -0.01 0.06 -0.04 7.74 7.75 2ov6A1 LEU 58 H -0.00 0.65 -0.44 -0.55 8.37 8.03 2ov6A1 LEU 58 HA -0.00 0.20 0.94 -0.75 4.35 4.74 2ov6A1 LEU 58 HB2 -0.00 0.06 0.26 -0.04 1.64 1.91 2ov6A1 LEU 58 HB3 -0.00 -0.17 0.12 -0.04 1.64 1.55 2ov6A1 LEU 58 HG -0.00 0.01 -0.04 -0.04 1.64 1.56 2ov6A1 LEU 58 HD13 -0.00 0.01 -0.24 -0.04 0.93 0.65 2ov6A1 LEU 58 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.82 2ov6A1 PRO 59 HA -0.00 0.10 0.47 -0.51 4.44 4.50 2ov6A1 PRO 59 HB2 -0.00 0.04 0.10 -0.04 2.28 2.38 2ov6A1 PRO 59 HB3 -0.00 0.13 0.12 -0.04 2.02 2.23 2ov6A1 PRO 59 HG2 -0.00 -0.19 0.18 -0.04 2.03 1.98 2ov6A1 PRO 59 HG3 -0.00 0.14 0.09 -0.04 2.03 2.22 2ov6A1 PRO 59 HD2 -0.00 0.13 0.17 -0.04 3.68 3.95 2ov6A1 PRO 59 HD3 -0.00 0.46 -0.27 -0.04 3.65 3.80 2ov6A1 GLU 60 H -0.00 0.25 0.09 -0.55 8.60 8.38 2ov6A1 GLU 60 HA -0.00 0.12 0.35 -0.75 4.29 4.00 2ov6A1 GLU 60 HB2 -0.00 0.06 0.09 -0.04 2.09 2.20 2ov6A1 GLU 60 HB3 -0.00 0.02 0.09 -0.04 1.99 2.07 2ov6A1 GLU 60 HG2 -0.00 -0.10 0.04 -0.04 2.34 2.24 2ov6A1 GLU 60 HG3 -0.00 0.05 -0.18 -0.04 2.34 2.16 2ov6A1 VAL 61 H -0.00 -0.10 -0.94 -0.55 8.24 6.65 2ov6A1 VAL 61 HA -0.00 0.22 0.67 -0.75 4.13 4.27 2ov6A1 VAL 61 HB -0.00 -0.13 0.02 -0.04 2.12 1.97 2ov6A1 VAL 61 HG13 -0.00 0.02 -0.15 -0.04 0.97 0.79 2ov6A1 VAL 61 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 2ov6A1 LEU 62 H -0.00 0.21 -0.14 -0.55 8.37 7.89 2ov6A1 LEU 62 HA -0.00 0.16 0.84 -0.75 4.35 4.58 2ov6A1 LEU 62 HB2 -0.00 -0.06 0.13 -0.04 1.64 1.66 2ov6A1 LEU 62 HB3 -0.00 0.14 0.30 -0.04 1.64 2.03 2ov6A1 LEU 62 HG -0.00 -0.03 -0.12 -0.04 1.64 1.45 2ov6A1 LEU 62 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.86 2ov6A1 LEU 62 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 2ov6A1 ARG 63 H -0.00 0.71 0.40 -0.55 8.46 9.02 2ov6A1 ARG 63 HA -0.00 -0.02 0.31 -0.75 4.34 3.87 2ov6A1 ARG 63 HB2 -0.00 0.07 0.20 -0.04 1.90 2.12 2ov6A1 ARG 63 HB3 -0.00 -0.01 0.03 -0.04 1.80 1.78 2ov6A1 ARG 63 HG2 -0.00 0.20 -0.03 -0.04 1.67 1.79 2ov6A1 ARG 63 HG3 -0.00 -0.03 -0.02 -0.04 1.67 1.58 2ov6A1 ARG 63 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 2ov6A1 ARG 63 HD3 -0.00 -0.02 -0.13 -0.04 3.22 3.03 2ov6A1 LYS 64 H -0.00 0.36 -0.64 -0.55 8.42 7.58 2ov6A1 LYS 64 HA -0.00 0.06 0.44 -0.75 4.32 4.07 2ov6A1 LYS 64 HB2 -0.00 -0.11 0.01 -0.04 1.87 1.72 2ov6A1 LYS 64 HB3 -0.00 0.10 -0.28 -0.04 1.79 1.56 2ov6A1 LYS 64 HG2 -0.00 0.03 -0.31 -0.04 1.46 1.13 2ov6A1 LYS 64 HG3 -0.00 -0.05 -0.05 -0.04 1.46 1.32 2ov6A1 LYS 64 HD2 -0.00 -0.07 -0.00 -0.04 1.69 1.58 2ov6A1 LYS 64 HD3 -0.00 -0.02 0.10 -0.04 1.68 1.72 2ov6A1 LYS 64 HE2 -0.00 -0.06 0.02 -0.04 2.99 2.91 2ov6A1 LYS 64 HE3 -0.00 0.08 0.02 -0.04 2.99 3.05 2ov6A1 ASN 65 H -0.00 0.18 -0.31 -0.55 8.53 7.84 2ov6A1 ASN 65 HA -0.00 0.05 0.42 -0.75 4.76 4.48 2ov6A1 ASN 65 HB2 -0.00 0.09 0.29 -0.04 2.88 3.21 2ov6A1 ASN 65 HB3 -0.00 -0.05 0.01 -0.04 2.79 2.70 2ov6A1 ASN 65 HD21 -0.00 -0.03 0.04 -0.04 7.03 6.99 2ov6A1 ASN 65 HD22 -0.00 -0.04 0.03 -0.04 7.74 7.69 2ov6A1 LEU 66 H -0.00 0.72 -0.03 -0.55 8.37 8.51 2ov6A1 LEU 66 HA -0.00 0.03 0.25 -0.75 4.35 3.87 2ov6A1 LEU 66 HB2 -0.01 0.01 -0.11 -0.04 1.64 1.49 2ov6A1 LEU 66 HB3 -0.01 -0.04 -0.05 -0.04 1.64 1.50 2ov6A1 LEU 66 HG -0.00 0.13 -0.13 -0.04 1.64 1.59 2ov6A1 LEU 66 HD13 -0.01 0.03 -0.25 -0.04 0.93 0.66 2ov6A1 LEU 66 HD23 -0.01 -0.06 -0.29 -0.04 0.89 0.50 2ov6A1 ASN 67 H -0.00 0.23 -0.77 -0.55 8.53 7.44 2ov6A1 ASN 67 HA -0.00 -0.02 0.31 -0.75 4.76 4.29 2ov6A1 ASN 67 HB2 -0.00 0.17 0.26 -0.04 2.88 3.26 2ov6A1 ASN 67 HB3 -0.00 -0.04 -0.03 -0.04 2.79 2.68 2ov6A1 ASN 67 HD21 -0.00 0.15 -0.07 -0.04 7.03 7.07 2ov6A1 ASN 67 HD22 -0.00 -0.13 -0.03 -0.04 7.74 7.53 2ov6A1 GLU 68 H -0.00 0.32 -0.48 -0.55 8.60 7.89 2ov6A1 GLU 68 HA -0.00 0.19 0.90 -0.75 4.29 4.62 2ov6A1 GLU 68 HB2 -0.00 -0.04 0.06 -0.04 2.09 2.07 2ov6A1 GLU 68 HB3 -0.00 -0.03 -0.01 -0.04 1.99 1.91 2ov6A1 GLU 68 HG2 -0.00 0.15 0.13 -0.04 2.34 2.57 2ov6A1 GLU 68 HG3 -0.00 0.03 -0.07 -0.04 2.34 2.26 2ov6A1 SER 69 H -0.00 0.25 -0.01 -0.55 8.46 8.15 2ov6A1 SER 69 HA -0.00 0.15 0.71 -0.75 4.49 4.59 2ov6A1 SER 69 HB2 -0.00 0.21 0.03 -0.04 3.95 4.14 2ov6A1 SER 69 HB3 -0.00 -0.08 0.11 -0.04 3.93 3.91 2ov6A1 VAL 70 H -0.00 0.19 -0.70 -0.55 8.24 7.18 2ov6A1 VAL 70 HA -0.00 -0.04 0.45 -0.75 4.13 3.78 2ov6A1 VAL 70 HB -0.00 0.12 0.01 -0.04 2.12 2.21 2ov6A1 VAL 70 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.92 2ov6A1 VAL 70 HG23 -0.01 -0.00 -0.00 -0.04 0.95 0.90 2ov6A1 GLN 71 H -0.00 0.55 -0.23 -0.55 8.47 8.24 2ov6A1 GLN 71 HA -0.00 0.04 0.42 -0.75 4.36 4.07 2ov6A1 GLN 71 HB2 -0.00 0.03 0.14 -0.04 2.15 2.28 2ov6A1 GLN 71 HB3 -0.00 -0.04 -0.04 -0.04 2.02 1.90 2ov6A1 GLN 71 HG2 -0.00 0.01 -0.04 -0.04 2.40 2.32 2ov6A1 GLN 71 HG3 -0.00 -0.05 0.01 -0.04 2.39 2.31 2ov6A1 GLN 71 HE21 -0.00 0.04 -0.14 -0.04 6.97 6.83 2ov6A1 GLN 71 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.59 2ov6A1 PRO 72 HA -0.00 0.13 0.36 -0.51 4.44 4.42 2ov6A1 PRO 72 HB2 -0.00 -0.05 0.04 -0.04 2.28 2.22 2ov6A1 PRO 72 HB3 -0.00 0.08 -0.06 -0.04 2.02 2.00 2ov6A1 PRO 72 HG2 -0.00 -0.04 -0.13 -0.04 2.03 1.82 2ov6A1 PRO 72 HG3 -0.00 0.02 -0.03 -0.04 2.03 1.98 2ov6A1 PRO 72 HD2 -0.00 0.06 0.18 -0.04 3.68 3.87 2ov6A1 PRO 72 HD3 -0.00 0.11 0.12 -0.04 3.65 3.84 2ov6A1 THR 73 H -0.01 0.25 0.14 -0.55 8.28 8.11 2ov6A1 THR 73 HA -0.01 0.24 0.82 -0.75 4.39 4.68 2ov6A1 THR 73 HB -0.01 -0.17 0.42 -0.04 4.32 4.52 2ov6A1 THR 73 HG23 -0.01 0.00 0.02 -0.04 1.22 1.19 2ov6A1 VAL 74 H -0.01 0.37 -0.18 -0.55 8.24 7.87 2ov6A1 VAL 74 HA -0.01 0.06 0.44 -0.75 4.13 3.87 2ov6A1 VAL 74 HB -0.01 0.06 0.08 -0.04 2.12 2.21 2ov6A1 VAL 74 HG13 -0.01 -0.04 -0.19 -0.04 0.97 0.69 2ov6A1 VAL 74 HG23 -0.00 0.01 -0.20 -0.04 0.95 0.72 2ov6A1 VAL 75 H -0.03 0.87 0.05 -0.55 8.24 8.58 2ov6A1 VAL 75 HA -0.03 0.06 0.48 -0.75 4.13 3.88 2ov6A1 VAL 75 HB -0.05 -0.01 0.44 -0.04 2.12 2.46 2ov6A1 VAL 75 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.78 2ov6A1 VAL 75 HG23 -0.02 0.05 0.06 -0.04 0.95 1.00 2ov6A1 ALA 76 H -0.03 0.31 0.29 -0.55 8.40 8.42 2ov6A1 ALA 76 HA -0.08 0.17 0.62 -0.75 4.34 4.29 2ov6A1 ALA 76 HB3 -0.03 -0.00 -0.03 -0.04 1.41 1.31 2ov6A1 LEU 77 H -0.15 0.43 0.48 -0.55 8.37 8.59 2ov6A1 LEU 77 HA -0.05 0.21 0.88 -0.75 4.35 4.63 2ov6A1 LEU 77 HB2 -0.29 0.17 0.10 -0.04 1.64 1.57 2ov6A1 LEU 77 HB3 -0.13 -0.18 0.18 -0.04 1.64 1.47 2ov6A1 LEU 77 HG 0.02 -0.04 0.07 -0.04 1.64 1.65 2ov6A1 LEU 77 HD13 0.01 0.03 -0.02 -0.04 0.93 0.90 2ov6A1 LEU 77 HD23 0.17 -0.02 -0.05 -0.04 0.89 0.95 2ov6A1 GLY 78 H 0.00 0.24 0.19 -0.55 8.43 8.31 2ov6A1 GLY 78 HA2 0.02 0.09 0.24 -0.51 4.01 3.84 2ov6A1 GLY 78 HA3 0.02 0.07 0.76 -0.51 4.01 4.35 2ov6A1 GLY 79 H 0.01 0.15 0.01 -0.55 8.43 8.05 2ov6A1 GLY 79 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 2ov6A1 GLY 79 HA3 0.00 0.12 0.46 -0.51 4.01 4.08 2ov6A1 SER 80 H 0.00 0.45 0.07 -0.55 8.46 8.44 2ov6A1 SER 80 HA 0.00 0.20 0.77 -0.75 4.49 4.71 2ov6A1 SER 80 HB2 0.00 0.03 -0.09 -0.04 3.95 3.86 2ov6A1 SER 80 HB3 0.00 0.03 -0.00 -0.04 3.93 3.92 2ov6A1 GLY 81 H 0.01 0.14 0.05 -0.55 8.43 8.08 2ov6A1 GLY 81 HA2 0.01 0.02 0.36 -0.51 4.01 3.90 2ov6A1 GLY 81 HA3 0.01 0.05 0.41 -0.51 4.01 3.97 2ov6A1 SER 82 H 0.01 0.34 0.18 -0.55 8.46 8.44 2ov6A1 SER 82 HA 0.01 0.09 0.66 -0.75 4.49 4.49 2ov6A1 SER 82 HB2 0.01 0.07 0.02 -0.04 3.95 4.00 2ov6A1 SER 82 HB3 0.01 -0.07 0.01 -0.04 3.93 3.84 2ov6A1 GLY 83 H 0.01 0.14 0.00 -0.55 8.43 8.04 2ov6A1 GLY 83 HA2 0.01 0.18 0.79 -0.51 4.01 4.48 2ov6A1 GLY 83 HA3 0.00 0.03 0.36 -0.51 4.01 3.89 2ov6A1 SER 84 H 0.00 0.17 0.17 -0.55 8.46 8.26 2ov6A1 SER 84 HA 0.00 0.19 0.83 -0.75 4.49 4.76 2ov6A1 SER 84 HB2 0.00 -0.05 0.17 -0.04 3.95 4.04 2ov6A1 SER 84 HB3 0.00 0.00 -0.12 -0.04 3.93 3.78 2ov6A1 THR 85 H 0.00 0.13 0.12 -0.55 8.28 7.99 2ov6A1 THR 85 HA 0.00 0.20 0.82 -0.75 4.39 4.65 2ov6A1 THR 85 HB 0.00 0.08 0.18 -0.04 4.32 4.54 2ov6A1 THR 85 HG23 0.00 0.03 0.10 -0.04 1.22 1.31 2ov6A1 SER 86 H 0.00 0.24 0.21 -0.55 8.46 8.36 2ov6A1 SER 86 HA 0.00 0.13 0.60 -0.75 4.49 4.47 2ov6A1 SER 86 HB2 0.00 -0.01 0.21 -0.04 3.95 4.11 2ov6A1 SER 86 HB3 0.00 0.06 -0.24 -0.04 3.93 3.71 2ov6A1 LEU 87 H 0.00 0.25 0.22 -0.55 8.37 8.29 2ov6A1 LEU 87 HA 0.00 0.14 0.63 -0.75 4.35 4.37 2ov6A1 LEU 87 HB2 0.00 -0.02 0.21 -0.04 1.64 1.79 2ov6A1 LEU 87 HB3 0.00 0.09 -0.11 -0.04 1.64 1.58 2ov6A1 LEU 87 HG 0.00 -0.06 -0.05 -0.04 1.64 1.49 2ov6A1 LEU 87 HD13 0.00 0.02 -0.10 -0.04 0.93 0.82 2ov6A1 LEU 87 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 2ov6A1 ARG 88 H 0.00 0.24 0.21 -0.55 8.46 8.36 2ov6A1 ARG 88 HA 0.00 0.14 0.58 -0.75 4.34 4.30 2ov6A1 ARG 88 HB2 0.00 -0.03 0.22 -0.04 1.90 2.05 2ov6A1 ARG 88 HB3 0.00 0.09 -0.21 -0.04 1.80 1.64 2ov6A1 ARG 88 HG2 0.00 0.02 -0.10 -0.04 1.67 1.55 2ov6A1 ARG 88 HG3 0.00 -0.03 -0.16 -0.04 1.67 1.44 2ov6A1 ARG 88 HD2 0.00 0.04 0.04 -0.04 3.22 3.27 2ov6A1 ARG 88 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 2ov6A1 GLU 89 H 0.00 0.29 0.24 -0.55 8.60 8.59 2ov6A1 GLU 89 HA 0.00 0.07 0.47 -0.75 4.29 4.08 2ov6A1 GLU 89 HB2 0.00 -0.03 0.20 -0.04 2.09 2.22 2ov6A1 GLU 89 HB3 0.00 0.16 -0.19 -0.04 1.99 1.92 2ov6A1 GLU 89 HG2 0.00 -0.08 -0.12 -0.04 2.34 2.10 2ov6A1 GLU 89 HG3 0.00 0.09 -0.24 -0.04 2.34 2.16 2ov6A1 LYS 90 H 0.00 0.18 0.16 -0.55 8.42 8.21 2ov6A1 LYS 90 HA 0.01 0.25 0.89 -0.75 4.32 4.72 2ov6A1 LYS 90 HB2 0.01 -0.13 0.21 -0.04 1.87 1.92 2ov6A1 LYS 90 HB3 0.01 0.09 -0.08 -0.04 1.79 1.77 2ov6A1 LYS 90 HG2 0.01 0.05 -0.03 -0.04 1.46 1.44 2ov6A1 LYS 90 HG3 0.01 -0.17 -0.15 -0.04 1.46 1.10 2ov6A1 LYS 90 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 2ov6A1 LYS 90 HD3 0.00 0.07 -0.02 -0.04 1.68 1.70 2ov6A1 LYS 90 HE2 0.01 -0.10 0.02 -0.04 2.99 2.87 2ov6A1 LYS 90 HE3 0.00 0.06 0.02 -0.04 2.99 3.03 2ov6A1 ILE 91 H 0.01 0.07 0.20 -0.55 8.25 7.98 2ov6A1 ILE 91 HA 0.01 0.32 0.93 -0.75 4.18 4.68 2ov6A1 ILE 91 HB 0.01 0.12 0.03 -0.04 1.89 2.01 2ov6A1 ILE 91 HG12 0.01 -0.25 -0.08 -0.04 1.49 1.13 2ov6A1 ILE 91 HG13 0.01 0.11 0.13 -0.04 1.21 1.42 2ov6A1 ILE 91 HG23 0.01 -0.03 0.02 -0.04 0.93 0.89 2ov6A1 ILE 91 HD13 0.01 0.03 -0.02 -0.04 0.88 0.86 2ov6A1 LYS 92 H 0.01 0.01 0.11 -0.55 8.42 8.00 2ov6A1 LYS 92 HA 0.01 0.07 0.41 -0.75 4.32 4.06 2ov6A1 LYS 92 HB2 0.01 0.01 -0.42 -0.04 1.87 1.43 2ov6A1 LYS 92 HB3 0.01 0.10 0.31 -0.04 1.79 2.17 2ov6A1 LYS 92 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 2ov6A1 LYS 92 HG3 0.01 0.03 -0.02 -0.04 1.46 1.43 2ov6A1 LYS 92 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 2ov6A1 LYS 92 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 2ov6A1 LYS 92 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2ov6A1 LYS 92 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2ov6A1 GLN 93 H 0.01 0.83 -0.06 -0.55 8.47 8.70 2ov6A1 GLN 93 HA 0.02 0.10 0.37 -0.75 4.36 4.09 2ov6A1 GLN 93 HB2 0.01 0.12 0.15 -0.04 2.15 2.40 2ov6A1 GLN 93 HB3 0.02 -0.01 -0.03 -0.04 2.02 1.95 2ov6A1 GLN 93 HG2 0.02 -0.03 0.01 -0.04 2.40 2.36 2ov6A1 GLN 93 HG3 0.02 0.02 0.09 -0.04 2.39 2.47 2ov6A1 GLN 93 HE21 0.01 -0.00 0.03 -0.04 6.97 6.97 2ov6A1 GLN 93 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 2ov6A1 ALA 94 H 0.02 -0.02 -0.67 -0.55 8.40 7.18 2ov6A1 ALA 94 HA 0.04 0.10 0.31 -0.75 4.34 4.03 2ov6A1 ALA 94 HB3 0.02 -0.00 0.01 -0.04 1.41 1.40 2ov6A1 VAL 95 H 0.02 0.60 -0.38 -0.55 8.24 7.93 2ov6A1 VAL 95 HA 0.02 0.02 0.36 -0.75 4.13 3.78 2ov6A1 VAL 95 HB 0.01 -0.00 0.06 -0.04 2.12 2.15 2ov6A1 VAL 95 HG13 0.01 -0.03 0.10 -0.04 0.97 1.01 2ov6A1 VAL 95 HG23 0.02 -0.03 -0.06 -0.04 0.95 0.84 2ov6A1 GLY 96 H 0.04 0.65 -0.36 -0.55 8.43 8.21 2ov6A1 GLY 96 HA2 0.05 0.03 0.37 -0.51 4.01 3.95 2ov6A1 GLY 96 HA3 0.06 0.09 0.32 -0.51 4.01 3.97 2ov6A1 VAL 97 H 0.09 0.58 -0.37 -0.55 8.24 7.99 2ov6A1 VAL 97 HA 0.42 0.03 0.43 -0.75 4.13 4.25 2ov6A1 VAL 97 HB 0.27 -0.03 0.06 -0.04 2.12 2.39 2ov6A1 VAL 97 HG13 0.13 0.00 0.08 -0.04 0.97 1.14 2ov6A1 VAL 97 HG23 0.06 -0.05 -0.02 -0.04 0.95 0.90 2ov6A1 ASP 98 H 0.03 0.52 -0.19 -0.55 8.40 8.21 2ov6A1 ASP 98 HA -0.13 0.03 0.44 -0.75 4.63 4.21 2ov6A1 ASP 98 HB2 -0.02 -0.04 0.16 -0.04 2.71 2.77 2ov6A1 ASP 98 HB3 -0.02 0.04 -0.01 -0.04 2.70 2.66 2ov6A1 LEU 99 H 0.04 0.27 -0.48 -0.55 8.37 7.66 2ov6A1 LEU 99 HA -0.00 0.07 0.45 -0.75 4.35 4.11 2ov6A1 LEU 99 HB2 0.05 -0.08 0.11 -0.04 1.64 1.68 2ov6A1 LEU 99 HB3 0.11 0.14 0.20 -0.04 1.64 2.04 2ov6A1 LEU 99 HG 0.07 0.04 -0.17 -0.04 1.64 1.53 2ov6A1 LEU 99 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 2ov6A1 LEU 99 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.89 2ov6A1 TRP 100 H 0.25 0.20 -0.04 -0.55 7.97 7.83 2ov6A1 TRP 100 HA -0.00 0.06 0.46 -0.75 4.62 4.39 2ov6A1 TRP 100 HB2 -0.00 -0.04 0.09 -0.04 3.23 3.24 2ov6A1 TRP 100 HB3 0.00 -0.03 0.12 -0.04 3.23 3.29 2ov6A1 TRP 100 HD1 0.00 -0.07 0.16 -0.04 7.22 7.27 2ov6A1 TRP 100 HE1 -0.00 -0.07 0.01 -0.04 10.20 10.10 2ov6A1 TRP 100 HE3 -0.00 0.01 -0.03 -0.04 7.59 7.53 2ov6A1 TRP 100 HZ2 -0.00 -0.03 -0.03 -0.04 7.44 7.34 2ov6A1 TRP 100 HZ3 -0.00 -0.01 -0.02 -0.04 7.13 7.06 2ov6A1 TRP 100 HH2 -0.00 -0.02 -0.02 -0.04 7.19 7.10 2ov6A1 LYS 101 H -0.65 0.20 -0.44 -0.55 8.42 6.98 2ov6A1 LYS 101 HA -1.53 0.04 0.23 -0.75 4.32 2.31 2ov6A1 LYS 101 HB2 -0.72 0.19 0.10 -0.04 1.87 1.39 2ov6A1 LYS 101 HB3 -0.38 0.06 0.07 -0.04 1.79 1.49 2ov6A1 LYS 101 HG2 -0.39 -0.00 0.03 -0.04 1.46 1.06 2ov6A1 LYS 101 HG3 -0.70 -0.03 0.01 -0.04 1.46 0.71 2ov6A1 LYS 101 HD2 -0.17 -0.04 -0.01 -0.04 1.69 1.43 2ov6A1 LYS 101 HD3 -0.21 -0.01 -0.05 -0.04 1.68 1.37 2ov6A1 LYS 101 HE2 -0.12 -0.04 -0.00 -0.04 2.99 2.79 2ov6A1 LYS 101 HE3 -0.19 0.06 0.02 -0.04 2.99 2.84