============================================================================= 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 -1.206 -8.271 -18.558 -99.200 -91.000 PHE 15 1.000 -4.214 -6.133 -14.122 -99.200 -91.000 TYR 24 0.840 3.035 3.320 -15.802 -99.200 -91.000 HIS 51 0.900 5.037 -7.503 -18.783 -99.200 -91.000 TRP 100 1.040 59.473 -27.329 -29.789 -99.200 -91.000 TRP6 100 1.020 61.515 -27.789 -28.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ov6A9 MET 1 HA -0.01 0.03 0.22 -0.75 4.52 4.00 2ov6A9 MET 1 HB2 -0.02 -0.04 -0.00 -0.04 2.15 2.05 2ov6A9 MET 1 HB3 -0.02 -0.10 0.09 -0.04 2.03 1.96 2ov6A9 MET 1 HG2 -0.01 0.04 0.05 -0.04 2.63 2.67 2ov6A9 MET 1 HG3 -0.01 0.01 0.08 -0.04 2.56 2.60 2ov6A9 MET 1 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.07 2ov6A9 GLU 2 H -0.02 0.07 0.06 -0.55 8.60 8.17 2ov6A9 GLU 2 HA -0.03 0.24 0.88 -0.75 4.29 4.63 2ov6A9 GLU 2 HB2 -0.02 -0.07 -0.04 -0.04 2.09 1.92 2ov6A9 GLU 2 HB3 -0.03 0.03 0.08 -0.04 1.99 2.03 2ov6A9 GLU 2 HG2 -0.01 -0.01 -0.13 -0.04 2.34 2.15 2ov6A9 GLU 2 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.24 2ov6A9 LEU 3 H -0.06 0.27 0.23 -0.55 8.37 8.26 2ov6A9 LEU 3 HA -0.08 0.18 0.95 -0.75 4.35 4.64 2ov6A9 LEU 3 HB2 -0.11 0.26 0.29 -0.04 1.64 2.04 2ov6A9 LEU 3 HB3 -0.19 -0.19 0.14 -0.04 1.64 1.36 2ov6A9 LEU 3 HG -0.16 -0.05 -0.04 -0.04 1.64 1.35 2ov6A9 LEU 3 HD13 -0.18 -0.00 -0.07 -0.04 0.93 0.63 2ov6A9 LEU 3 HD23 -0.07 -0.00 -0.15 -0.04 0.89 0.62 2ov6A9 ALA 4 H -0.06 0.61 0.31 -0.55 8.40 8.71 2ov6A9 ALA 4 HA -0.06 0.35 1.04 -0.75 4.34 4.92 2ov6A9 ALA 4 HB3 0.04 -0.00 -0.07 -0.04 1.41 1.34 2ov6A9 VAL 5 H -0.04 0.68 0.39 -0.55 8.24 8.72 2ov6A9 VAL 5 HA 0.01 0.13 0.95 -0.75 4.13 4.47 2ov6A9 VAL 5 HB -0.08 0.18 0.17 -0.04 2.12 2.35 2ov6A9 VAL 5 HG13 -0.19 0.05 -0.41 -0.04 0.97 0.37 2ov6A9 VAL 5 HG23 -0.04 -0.08 -0.18 -0.04 0.95 0.60 2ov6A9 ILE 6 H 0.10 0.69 0.35 -0.55 8.25 8.83 2ov6A9 ILE 6 HA 0.23 -0.00 0.94 -0.75 4.18 4.60 2ov6A9 ILE 6 HB 0.09 -0.04 0.13 -0.04 1.89 2.03 2ov6A9 ILE 6 HG12 0.00 -0.02 -0.13 -0.04 1.49 1.30 2ov6A9 ILE 6 HG13 0.28 0.07 -0.65 -0.04 1.21 0.86 2ov6A9 ILE 6 HG23 0.08 -0.02 -0.15 -0.04 0.93 0.80 2ov6A9 ILE 6 HD13 -0.02 0.01 -0.20 -0.04 0.88 0.62 2ov6A9 GLY 7 H 0.13 0.45 -0.04 -0.55 8.43 8.42 2ov6A9 GLY 7 HA2 -0.07 0.14 0.79 -0.51 4.01 4.36 2ov6A9 GLY 7 HA3 -0.21 -0.02 0.40 -0.51 4.01 3.66 2ov6A9 LYS 8 H 0.11 0.12 0.21 -0.55 8.42 8.31 2ov6A9 LYS 8 HA 0.04 0.22 0.97 -0.75 4.32 4.80 2ov6A9 LYS 8 HB2 0.02 -0.14 0.17 -0.04 1.87 1.87 2ov6A9 LYS 8 HB3 0.00 0.16 0.04 -0.04 1.79 1.95 2ov6A9 LYS 8 HG2 0.24 -0.09 0.12 -0.04 1.46 1.69 2ov6A9 LYS 8 HG3 -0.02 0.03 0.01 -0.04 1.46 1.43 2ov6A9 LYS 8 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.57 2ov6A9 LYS 8 HD3 0.18 0.07 0.01 -0.04 1.68 1.90 2ov6A9 LYS 8 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 2ov6A9 LYS 8 HE3 -0.03 0.06 -0.02 -0.04 2.99 2.96 2ov6A9 SER 9 H 0.04 0.22 0.18 -0.55 8.46 8.35 2ov6A9 SER 9 HA 0.07 0.18 0.43 -0.75 4.49 4.42 2ov6A9 SER 9 HB2 0.03 -0.01 0.15 -0.04 3.95 4.08 2ov6A9 SER 9 HB3 0.02 0.08 -0.03 -0.04 3.93 3.96 2ov6A9 GLU 10 H 0.01 0.06 -0.08 -0.55 8.60 8.04 2ov6A9 GLU 10 HA -0.03 0.15 0.41 -0.75 4.29 4.07 2ov6A9 GLU 10 HB2 -0.10 -0.03 0.02 -0.04 2.09 1.94 2ov6A9 GLU 10 HB3 -0.12 0.09 0.03 -0.04 1.99 1.96 2ov6A9 GLU 10 HG2 -0.03 -0.06 0.03 -0.04 2.34 2.24 2ov6A9 GLU 10 HG3 -0.05 0.02 0.04 -0.04 2.34 2.31 2ov6A9 PHE 11 H 0.13 0.04 -0.49 -0.55 8.34 7.47 2ov6A9 PHE 11 HA -0.07 0.14 0.46 -0.75 4.62 4.39 2ov6A9 PHE 11 HB2 0.04 -0.10 0.11 -0.04 3.15 3.16 2ov6A9 PHE 11 HB3 0.18 0.08 -0.06 -0.04 3.06 3.22 2ov6A9 PHE 11 HD2 -0.02 -0.07 0.04 -0.04 7.28 7.19 2ov6A9 PHE 11 HE2 0.11 0.03 -0.02 -0.04 7.38 7.46 2ov6A9 PHE 11 HZ 0.12 0.04 -0.03 -0.04 7.32 7.41 2ov6A9 VAL 12 H 0.20 0.26 -0.16 -0.55 8.24 8.00 2ov6A9 VAL 12 HA 0.27 0.07 0.46 -0.75 4.13 4.18 2ov6A9 VAL 12 HB 0.07 0.02 -0.06 -0.04 2.12 2.11 2ov6A9 VAL 12 HG13 0.06 -0.01 0.02 -0.04 0.97 1.00 2ov6A9 VAL 12 HG23 0.01 0.00 0.05 -0.04 0.95 0.98 2ov6A9 THR 13 H 0.05 0.36 -0.34 -0.55 8.28 7.80 2ov6A9 THR 13 HA 0.02 0.05 0.35 -0.75 4.39 4.05 2ov6A9 THR 13 HB -0.02 0.10 0.09 -0.04 4.32 4.45 2ov6A9 THR 13 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 2ov6A9 GLY 14 H -0.05 0.27 -0.39 -0.55 8.43 7.70 2ov6A9 GLY 14 HA2 -0.08 0.10 0.54 -0.51 4.01 4.06 2ov6A9 GLY 14 HA3 -0.20 0.05 0.31 -0.51 4.01 3.66 2ov6A9 PHE 15 H -0.09 0.40 0.03 -0.55 8.34 8.13 2ov6A9 PHE 15 HA 0.03 0.01 0.48 -0.75 4.62 4.38 2ov6A9 PHE 15 HB2 0.02 0.05 0.21 -0.04 3.15 3.39 2ov6A9 PHE 15 HB3 0.00 -0.01 0.16 -0.04 3.06 3.18 2ov6A9 PHE 15 HD2 0.06 -0.04 -0.06 -0.04 7.28 7.20 2ov6A9 PHE 15 HE2 -0.03 -0.04 -0.05 -0.04 7.38 7.23 2ov6A9 PHE 15 HZ 0.10 -0.01 -0.04 -0.04 7.32 7.33 2ov6A9 ARG 16 H 0.11 0.67 -0.23 -0.55 8.46 8.46 2ov6A9 ARG 16 HA 0.05 -0.02 0.33 -0.75 4.34 3.95 2ov6A9 ARG 16 HB2 0.04 0.06 0.09 -0.04 1.90 2.06 2ov6A9 ARG 16 HB3 0.03 0.15 0.03 -0.04 1.80 1.97 2ov6A9 ARG 16 HG2 0.02 -0.04 -0.02 -0.04 1.67 1.58 2ov6A9 ARG 16 HG3 0.02 0.02 -0.09 -0.04 1.67 1.58 2ov6A9 ARG 16 HD2 0.01 -0.00 0.07 -0.04 3.22 3.26 2ov6A9 ARG 16 HD3 0.01 -0.01 0.03 -0.04 3.22 3.20 2ov6A9 LEU 17 H 0.04 0.32 -0.71 -0.55 8.37 7.48 2ov6A9 LEU 17 HA 0.02 0.03 0.39 -0.75 4.35 4.04 2ov6A9 LEU 17 HB2 0.01 0.22 0.20 -0.04 1.64 2.02 2ov6A9 LEU 17 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 2ov6A9 LEU 17 HG -0.00 -0.04 0.04 -0.04 1.64 1.60 2ov6A9 LEU 17 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2ov6A9 LEU 17 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 2ov6A9 ALA 18 H 0.08 0.31 -0.02 -0.55 8.40 8.23 2ov6A9 ALA 18 HA 0.03 0.14 0.62 -0.75 4.34 4.38 2ov6A9 ALA 18 HB3 0.07 -0.05 0.12 -0.04 1.41 1.51 2ov6A9 GLY 19 H 0.06 0.37 -0.26 -0.55 8.43 8.05 2ov6A9 GLY 19 HA2 0.02 -0.01 0.22 -0.51 4.01 3.73 2ov6A9 GLY 19 HA3 0.01 0.09 0.31 -0.51 4.01 3.92 2ov6A9 ILE 20 H 0.03 -0.05 -0.63 -0.55 8.25 7.06 2ov6A9 ILE 20 HA -0.02 0.23 0.82 -0.75 4.18 4.45 2ov6A9 ILE 20 HB -0.00 -0.06 -0.05 -0.04 1.89 1.73 2ov6A9 ILE 20 HG12 0.01 0.12 -0.14 -0.04 1.49 1.44 2ov6A9 ILE 20 HG13 0.03 -0.08 -0.13 -0.04 1.21 0.98 2ov6A9 ILE 20 HG23 -0.02 -0.00 0.06 -0.04 0.93 0.93 2ov6A9 ILE 20 HD13 0.01 -0.02 0.01 -0.04 0.88 0.85 2ov6A9 SER 21 H -0.00 0.02 -0.07 -0.55 8.46 7.86 2ov6A9 SER 21 HA -0.23 0.21 0.85 -0.75 4.49 4.56 2ov6A9 SER 21 HB2 -0.24 -0.06 0.13 -0.04 3.95 3.75 2ov6A9 SER 21 HB3 -1.17 -0.03 -0.03 -0.04 3.93 2.67 2ov6A9 LYS 22 H -0.14 0.53 0.09 -0.55 8.42 8.34 2ov6A9 LYS 22 HA -0.13 0.02 0.53 -0.75 4.32 3.98 2ov6A9 LYS 22 HB2 -0.10 0.24 0.24 -0.04 1.87 2.20 2ov6A9 LYS 22 HB3 -0.20 -0.12 0.13 -0.04 1.79 1.56 2ov6A9 LYS 22 HG2 -0.09 -0.01 -0.02 -0.04 1.46 1.31 2ov6A9 LYS 22 HG3 -0.19 -0.03 -0.02 -0.04 1.46 1.17 2ov6A9 LYS 22 HD2 -0.06 -0.03 -0.10 -0.04 1.69 1.45 2ov6A9 LYS 22 HD3 -0.07 -0.06 -0.31 -0.04 1.68 1.19 2ov6A9 LYS 22 HE2 -0.03 0.19 -0.06 -0.04 2.99 3.05 2ov6A9 LYS 22 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2ov6A9 VAL 23 H -0.11 0.22 0.25 -0.55 8.24 8.05 2ov6A9 VAL 23 HA -0.11 0.23 1.00 -0.75 4.13 4.49 2ov6A9 VAL 23 HB 0.14 -0.08 0.01 -0.04 2.12 2.15 2ov6A9 VAL 23 HG13 0.11 -0.04 -0.08 -0.04 0.97 0.91 2ov6A9 VAL 23 HG23 -0.03 0.05 -0.30 -0.04 0.95 0.63 2ov6A9 TYR 24 H 0.10 0.40 0.27 -0.55 8.29 8.51 2ov6A9 TYR 24 HA 0.04 0.24 0.87 -0.75 4.56 4.95 2ov6A9 TYR 24 HB2 0.03 -0.04 0.16 -0.04 3.06 3.17 2ov6A9 TYR 24 HB3 0.02 -0.09 0.07 -0.04 2.98 2.94 2ov6A9 TYR 24 HD2 0.01 0.06 -0.06 -0.04 7.15 7.12 2ov6A9 TYR 24 HE2 0.00 0.02 -0.09 -0.04 6.85 6.73 2ov6A9 GLU 25 H 0.21 0.23 0.02 -0.55 8.60 8.52 2ov6A9 GLU 25 HA 0.09 0.23 0.48 -0.75 4.29 4.33 2ov6A9 GLU 25 HB2 0.08 -0.01 -0.48 -0.04 2.09 1.64 2ov6A9 GLU 25 HB3 0.08 0.06 0.06 -0.04 1.99 2.15 2ov6A9 GLU 25 HG2 0.04 0.11 -0.15 -0.04 2.34 2.31 2ov6A9 GLU 25 HG3 0.04 -0.27 0.07 -0.04 2.34 2.14 2ov6A9 THR 26 H 0.06 0.69 0.05 -0.55 8.28 8.53 2ov6A9 THR 26 HA 0.03 0.16 0.89 -0.75 4.39 4.72 2ov6A9 THR 26 HB 0.02 0.07 0.05 -0.04 4.32 4.42 2ov6A9 THR 26 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 2ov6A9 PRO 27 HA 0.01 0.09 0.46 -0.51 4.44 4.49 2ov6A9 PRO 27 HB2 0.01 0.05 0.00 -0.04 2.28 2.31 2ov6A9 PRO 27 HB3 0.01 -0.02 0.09 -0.04 2.02 2.07 2ov6A9 PRO 27 HG2 0.01 -0.08 0.14 -0.04 2.03 2.06 2ov6A9 PRO 27 HG3 0.02 0.06 0.06 -0.04 2.03 2.12 2ov6A9 PRO 27 HD2 0.02 0.17 0.15 -0.04 3.68 3.98 2ov6A9 PRO 27 HD3 0.03 0.05 -0.33 -0.04 3.65 3.36 2ov6A9 ASP 28 H 0.01 0.07 0.03 -0.55 8.40 7.96 2ov6A9 ASP 28 HA 0.01 0.25 0.81 -0.75 4.63 4.94 2ov6A9 ASP 28 HB2 0.01 -0.22 0.06 -0.04 2.71 2.51 2ov6A9 ASP 28 HB3 0.01 0.05 0.15 -0.04 2.70 2.87 2ov6A9 ILE 29 H 0.01 0.18 0.19 -0.55 8.25 8.07 2ov6A9 ILE 29 HA 0.01 0.18 0.47 -0.75 4.18 4.09 2ov6A9 ILE 29 HB 0.01 0.05 0.10 -0.04 1.89 2.01 2ov6A9 ILE 29 HG12 0.00 -0.01 -0.15 -0.04 1.49 1.30 2ov6A9 ILE 29 HG13 0.00 -0.04 -0.36 -0.04 1.21 0.77 2ov6A9 ILE 29 HG23 0.01 0.02 0.15 -0.04 0.93 1.06 2ov6A9 ILE 29 HD13 0.00 0.01 -0.02 -0.04 0.88 0.84 2ov6A9 PRO 30 HA -0.00 0.15 0.43 -0.51 4.44 4.51 2ov6A9 PRO 30 HB2 0.00 0.08 -0.04 -0.04 2.28 2.27 2ov6A9 PRO 30 HB3 0.00 0.09 0.09 -0.04 2.02 2.15 2ov6A9 PRO 30 HG2 0.00 -0.02 0.06 -0.04 2.03 2.03 2ov6A9 PRO 30 HG3 0.00 0.12 0.08 -0.04 2.03 2.19 2ov6A9 PRO 30 HD2 0.00 -0.14 0.12 -0.04 3.68 3.62 2ov6A9 PRO 30 HD3 0.00 0.21 0.18 -0.04 3.65 4.00 2ov6A9 ALA 31 H 0.00 0.10 -0.28 -0.55 8.40 7.67 2ov6A9 ALA 31 HA -0.00 0.12 0.43 -0.75 4.34 4.14 2ov6A9 ALA 31 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 2ov6A9 THR 32 H -0.00 0.27 -0.61 -0.55 8.28 7.38 2ov6A9 THR 32 HA -0.01 -0.03 0.32 -0.75 4.39 3.92 2ov6A9 THR 32 HB -0.01 0.22 0.05 -0.04 4.32 4.54 2ov6A9 THR 32 HG23 -0.01 -0.04 -0.08 -0.04 1.22 1.05 2ov6A9 GLU 33 H -0.01 0.34 -0.52 -0.55 8.60 7.86 2ov6A9 GLU 33 HA -0.03 0.01 0.31 -0.75 4.29 3.82 2ov6A9 GLU 33 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.05 2ov6A9 GLU 33 HB3 -0.01 0.04 0.09 -0.04 1.99 2.06 2ov6A9 GLU 33 HG2 -0.01 -0.03 0.07 -0.04 2.34 2.33 2ov6A9 GLU 33 HG3 -0.01 -0.03 -0.19 -0.04 2.34 2.06 2ov6A9 SER 34 H -0.02 0.49 -0.37 -0.55 8.46 8.01 2ov6A9 SER 34 HA -0.03 0.05 0.39 -0.75 4.49 4.15 2ov6A9 SER 34 HB2 -0.01 0.10 0.21 -0.04 3.95 4.21 2ov6A9 SER 34 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 2ov6A9 ALA 35 H -0.07 0.29 -0.09 -0.55 8.40 7.98 2ov6A9 ALA 35 HA -0.28 0.07 0.45 -0.75 4.34 3.83 2ov6A9 ALA 35 HB3 -0.25 0.01 0.01 -0.04 1.41 1.15 2ov6A9 VAL 36 H -0.11 0.49 -0.25 -0.55 8.24 7.83 2ov6A9 VAL 36 HA -0.12 -0.04 0.32 -0.75 4.13 3.53 2ov6A9 VAL 36 HB -0.05 0.18 0.07 -0.04 2.12 2.28 2ov6A9 VAL 36 HG13 -0.04 -0.01 -0.06 -0.04 0.97 0.82 2ov6A9 VAL 36 HG23 -0.05 0.03 -0.09 -0.04 0.95 0.80 2ov6A9 ARG 37 H -0.09 0.38 -0.62 -0.55 8.46 7.59 2ov6A9 ARG 37 HA -0.04 0.04 0.37 -0.75 4.34 3.95 2ov6A9 ARG 37 HB2 -0.04 0.14 0.17 -0.04 1.90 2.12 2ov6A9 ARG 37 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.71 2ov6A9 ARG 37 HG2 -0.03 -0.03 0.05 -0.04 1.67 1.61 2ov6A9 ARG 37 HG3 -0.03 0.08 0.20 -0.04 1.67 1.88 2ov6A9 ARG 37 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2ov6A9 ARG 37 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 2ov6A9 SER 38 H -0.11 0.29 -0.13 -0.55 8.46 7.96 2ov6A9 SER 38 HA -0.01 0.15 0.62 -0.75 4.49 4.50 2ov6A9 SER 38 HB2 -0.06 0.04 0.08 -0.04 3.95 3.97 2ov6A9 SER 38 HB3 0.07 0.01 0.01 -0.04 3.93 3.98 2ov6A9 VAL 39 H -0.19 0.53 -0.04 -0.55 8.24 8.00 2ov6A9 VAL 39 HA -0.02 0.05 0.35 -0.75 4.13 3.75 2ov6A9 VAL 39 HB -0.13 -0.01 0.02 -0.04 2.12 1.96 2ov6A9 VAL 39 HG13 -0.03 -0.00 -0.24 -0.04 0.97 0.66 2ov6A9 VAL 39 HG23 -0.38 -0.01 -0.16 -0.04 0.95 0.36 2ov6A9 LEU 40 H -0.06 0.70 -0.17 -0.55 8.37 8.30 2ov6A9 LEU 40 HA -0.02 -0.01 0.31 -0.75 4.35 3.87 2ov6A9 LEU 40 HB2 -0.02 -0.05 0.05 -0.04 1.64 1.58 2ov6A9 LEU 40 HB3 -0.03 0.13 0.13 -0.04 1.64 1.83 2ov6A9 LEU 40 HG -0.03 0.01 -0.07 -0.04 1.64 1.51 2ov6A9 LEU 40 HD13 -0.01 -0.02 -0.25 -0.04 0.93 0.61 2ov6A9 LEU 40 HD23 -0.02 0.00 0.05 -0.04 0.89 0.87 2ov6A9 GLU 41 H -0.02 0.20 -0.72 -0.55 8.60 7.51 2ov6A9 GLU 41 HA -0.00 0.16 0.77 -0.75 4.29 4.46 2ov6A9 GLU 41 HB2 0.00 -0.02 0.07 -0.04 2.09 2.09 2ov6A9 GLU 41 HB3 -0.00 -0.00 0.00 -0.04 1.99 1.94 2ov6A9 GLU 41 HG2 -0.00 0.04 0.12 -0.04 2.34 2.46 2ov6A9 GLU 41 HG3 0.01 0.06 -0.19 -0.04 2.34 2.18 2ov6A9 ASP 42 H 0.00 0.25 -0.09 -0.55 8.40 8.01 2ov6A9 ASP 42 HA 0.02 0.10 0.52 -0.75 4.63 4.51 2ov6A9 ASP 42 HB2 0.06 0.17 0.00 -0.04 2.71 2.90 2ov6A9 ASP 42 HB3 0.06 -0.05 -0.01 -0.04 2.70 2.65 2ov6A9 LYS 43 H 0.00 0.45 -0.36 -0.55 8.42 7.95 2ov6A9 LYS 43 HA 0.00 0.00 0.30 -0.75 4.32 3.87 2ov6A9 LYS 43 HB2 -0.01 -0.09 -0.01 -0.04 1.87 1.73 2ov6A9 LYS 43 HB3 -0.01 0.05 -0.02 -0.04 1.79 1.78 2ov6A9 LYS 43 HG2 -0.01 0.02 -0.12 -0.04 1.46 1.31 2ov6A9 LYS 43 HG3 -0.01 -0.03 -0.27 -0.04 1.46 1.11 2ov6A9 LYS 43 HD2 -0.01 -0.09 -0.01 -0.04 1.69 1.54 2ov6A9 LYS 43 HD3 -0.01 -0.02 0.07 -0.04 1.68 1.68 2ov6A9 LYS 43 HE2 -0.01 0.07 0.08 -0.04 2.99 3.09 2ov6A9 LYS 43 HE3 -0.01 -0.07 0.02 -0.04 2.99 2.89 2ov6A9 SER 44 H -0.00 0.23 -0.62 -0.55 8.46 7.52 2ov6A9 SER 44 HA -0.00 0.15 0.61 -0.75 4.49 4.50 2ov6A9 SER 44 HB2 -0.00 0.11 0.05 -0.04 3.95 4.07 2ov6A9 SER 44 HB3 -0.00 -0.01 0.17 -0.04 3.93 4.05 2ov6A9 VAL 45 H 0.00 0.27 -0.77 -0.55 8.24 7.20 2ov6A9 VAL 45 HA -0.00 0.15 0.83 -0.75 4.13 4.36 2ov6A9 VAL 45 HB 0.00 0.05 0.17 -0.04 2.12 2.31 2ov6A9 VAL 45 HG13 -0.00 -0.04 -0.08 -0.04 0.97 0.80 2ov6A9 VAL 45 HG23 0.01 -0.03 -0.03 -0.04 0.95 0.86 2ov6A9 GLY 46 H -0.01 0.17 -0.02 -0.55 8.43 8.03 2ov6A9 GLY 46 HA2 -0.01 0.23 0.89 -0.51 4.01 4.61 2ov6A9 GLY 46 HA3 -0.02 -0.10 0.52 -0.51 4.01 3.90 2ov6A9 ILE 47 H -0.03 0.57 0.31 -0.55 8.25 8.55 2ov6A9 ILE 47 HA -0.02 0.14 1.03 -0.75 4.18 4.58 2ov6A9 ILE 47 HB -0.05 -0.03 0.18 -0.04 1.89 1.95 2ov6A9 ILE 47 HG12 -0.03 -0.01 0.01 -0.04 1.49 1.42 2ov6A9 ILE 47 HG13 -0.02 -0.00 -0.21 -0.04 1.21 0.93 2ov6A9 ILE 47 HG23 -0.04 -0.01 0.01 -0.04 0.93 0.85 2ov6A9 ILE 47 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 2ov6A9 LEU 48 H -0.02 0.29 0.37 -0.55 8.37 8.45 2ov6A9 LEU 48 HA -0.02 0.41 1.04 -0.75 4.35 5.03 2ov6A9 LEU 48 HB2 -0.01 0.07 -0.02 -0.04 1.64 1.63 2ov6A9 LEU 48 HB3 0.00 -0.12 -0.03 -0.04 1.64 1.45 2ov6A9 LEU 48 HG -0.00 -0.07 -0.13 -0.04 1.64 1.40 2ov6A9 LEU 48 HD13 0.00 0.03 -0.44 -0.04 0.93 0.48 2ov6A9 LEU 48 HD23 -0.01 0.07 0.03 -0.04 0.89 0.95 2ov6A9 VAL 49 H -0.02 0.34 0.29 -0.55 8.24 8.29 2ov6A9 VAL 49 HA -0.07 0.03 0.79 -0.75 4.13 4.13 2ov6A9 VAL 49 HB -0.09 0.07 0.02 -0.04 2.12 2.09 2ov6A9 VAL 49 HG13 -0.11 0.01 0.00 -0.04 0.97 0.84 2ov6A9 VAL 49 HG23 -0.19 0.03 -0.07 -0.04 0.95 0.68 2ov6A9 MET 50 H -0.07 0.40 -0.02 -0.55 8.47 8.23 2ov6A9 MET 50 HA 0.05 0.11 1.10 -0.75 4.52 5.03 2ov6A9 MET 50 HB2 0.02 -0.02 -0.11 -0.04 2.15 2.00 2ov6A9 MET 50 HB3 0.00 0.00 -0.12 -0.04 2.03 1.87 2ov6A9 MET 50 HG2 0.06 0.03 0.02 -0.04 2.63 2.70 2ov6A9 MET 50 HG3 0.11 0.22 0.27 -0.04 2.56 3.12 2ov6A9 MET 50 HE3 0.03 0.00 -0.09 -0.04 2.10 2.00 2ov6A9 HIS 51 H 0.24 0.38 0.33 -0.55 8.41 8.82 2ov6A9 HIS 51 HA 0.01 0.36 1.13 -0.75 4.63 5.38 2ov6A9 HIS 51 HB2 0.04 -0.01 0.24 -0.04 3.26 3.49 2ov6A9 HIS 51 HB3 0.04 -0.02 0.22 -0.04 3.20 3.40 2ov6A9 HIS 51 HD2 0.08 0.02 0.04 -0.04 6.97 7.06 2ov6A9 HIS 51 HE1 -0.15 -0.03 -0.17 -0.04 7.75 7.36 2ov6A9 ASN 52 H 0.06 0.42 -0.40 -0.55 8.53 8.06 2ov6A9 ASN 52 HA 0.04 0.01 0.32 -0.75 4.76 4.37 2ov6A9 ASN 52 HB2 0.04 -0.14 -0.37 -0.04 2.88 2.37 2ov6A9 ASN 52 HB3 0.03 0.11 -0.13 -0.04 2.79 2.75 2ov6A9 ASN 52 HD21 0.01 -0.33 -0.16 -0.04 7.03 6.51 2ov6A9 ASN 52 HD22 0.00 0.29 -0.13 -0.04 7.74 7.86 2ov6A9 ASP 53 H 0.12 0.05 -0.62 -0.55 8.40 7.41 2ov6A9 ASP 53 HA 0.04 0.17 0.45 -0.75 4.63 4.53 2ov6A9 ASP 53 HB2 0.09 -0.07 0.11 -0.04 2.71 2.80 2ov6A9 ASP 53 HB3 0.04 0.05 0.03 -0.04 2.70 2.78 2ov6A9 ASP 54 H 0.06 0.03 -0.64 -0.55 8.40 7.30 2ov6A9 ASP 54 HA 0.03 0.24 0.82 -0.75 4.63 4.96 2ov6A9 ASP 54 HB2 0.06 0.00 0.07 -0.04 2.71 2.80 2ov6A9 ASP 54 HB3 0.03 -0.01 0.00 -0.04 2.70 2.68 2ov6A9 ILE 55 H 0.04 0.19 0.13 -0.55 8.25 8.07 2ov6A9 ILE 55 HA 0.01 0.14 0.56 -0.75 4.18 4.14 2ov6A9 ILE 55 HB 0.02 0.01 -0.05 -0.04 1.89 1.82 2ov6A9 ILE 55 HG12 0.02 0.02 -0.07 -0.04 1.49 1.41 2ov6A9 ILE 55 HG13 0.04 0.12 0.02 -0.04 1.21 1.34 2ov6A9 ILE 55 HG23 0.00 0.01 -0.02 -0.04 0.93 0.89 2ov6A9 ILE 55 HD13 0.01 0.00 -0.21 -0.04 0.88 0.64 2ov6A9 GLY 56 H 0.02 0.32 -0.05 -0.55 8.43 8.18 2ov6A9 GLY 56 HA2 0.01 0.04 0.28 -0.51 4.01 3.83 2ov6A9 GLY 56 HA3 0.02 0.17 0.27 -0.51 4.01 3.96 2ov6A9 ASN 57 H 0.01 0.14 -0.91 -0.55 8.53 7.23 2ov6A9 ASN 57 HA 0.01 0.10 0.45 -0.75 4.76 4.56 2ov6A9 ASN 57 HB2 0.01 0.22 0.02 -0.04 2.88 3.09 2ov6A9 ASN 57 HB3 0.01 -0.07 0.04 -0.04 2.79 2.73 2ov6A9 ASN 57 HD21 0.01 -0.01 0.04 -0.04 7.03 7.02 2ov6A9 ASN 57 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 2ov6A9 LEU 58 H 0.01 0.61 -0.37 -0.55 8.37 8.07 2ov6A9 LEU 58 HA 0.00 0.19 0.93 -0.75 4.35 4.73 2ov6A9 LEU 58 HB2 -0.00 -0.29 0.36 -0.04 1.64 1.67 2ov6A9 LEU 58 HB3 -0.00 0.03 0.13 -0.04 1.64 1.75 2ov6A9 LEU 58 HG 0.00 0.18 0.19 -0.04 1.64 1.98 2ov6A9 LEU 58 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 2ov6A9 LEU 58 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 2ov6A9 PRO 59 HA 0.00 0.13 0.42 -0.51 4.44 4.49 2ov6A9 PRO 59 HB2 0.00 0.06 0.00 -0.04 2.28 2.30 2ov6A9 PRO 59 HB3 0.00 0.13 0.07 -0.04 2.02 2.18 2ov6A9 PRO 59 HG2 0.00 -0.18 0.15 -0.04 2.03 1.96 2ov6A9 PRO 59 HG3 0.00 0.14 0.06 -0.04 2.03 2.18 2ov6A9 PRO 59 HD2 0.00 0.16 0.14 -0.04 3.68 3.94 2ov6A9 PRO 59 HD3 0.00 0.30 -0.50 -0.04 3.65 3.40 2ov6A9 GLU 60 H 0.00 0.22 0.05 -0.55 8.60 8.32 2ov6A9 GLU 60 HA -0.00 0.19 0.62 -0.75 4.29 4.35 2ov6A9 GLU 60 HB2 -0.00 0.06 0.09 -0.04 2.09 2.20 2ov6A9 GLU 60 HB3 0.00 0.02 0.04 -0.04 1.99 2.01 2ov6A9 GLU 60 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 2ov6A9 GLU 60 HG3 -0.00 0.04 -0.23 -0.04 2.34 2.10 2ov6A9 VAL 61 H -0.00 -0.06 -0.45 -0.55 8.24 7.17 2ov6A9 VAL 61 HA -0.00 0.21 0.57 -0.75 4.13 4.15 2ov6A9 VAL 61 HB -0.00 -0.17 0.13 -0.04 2.12 2.04 2ov6A9 VAL 61 HG13 -0.00 0.02 -0.11 -0.04 0.97 0.84 2ov6A9 VAL 61 HG23 -0.00 0.01 -0.00 -0.04 0.95 0.92 2ov6A9 LEU 62 H -0.00 0.08 -0.02 -0.55 8.37 7.88 2ov6A9 LEU 62 HA -0.01 0.22 0.82 -0.75 4.35 4.62 2ov6A9 LEU 62 HB2 -0.00 -0.03 0.11 -0.04 1.64 1.67 2ov6A9 LEU 62 HB3 -0.00 0.06 0.10 -0.04 1.64 1.76 2ov6A9 LEU 62 HG -0.01 0.00 -0.04 -0.04 1.64 1.56 2ov6A9 LEU 62 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.80 2ov6A9 LEU 62 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.80 2ov6A9 ARG 63 H -0.00 0.62 0.26 -0.55 8.46 8.79 2ov6A9 ARG 63 HA -0.00 -0.03 0.31 -0.75 4.34 3.87 2ov6A9 ARG 63 HB2 0.00 0.10 0.44 -0.04 1.90 2.40 2ov6A9 ARG 63 HB3 0.00 -0.02 0.03 -0.04 1.80 1.77 2ov6A9 ARG 63 HG2 0.00 0.13 0.03 -0.04 1.67 1.79 2ov6A9 ARG 63 HG3 0.00 -0.06 -0.12 -0.04 1.67 1.46 2ov6A9 ARG 63 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 2ov6A9 ARG 63 HD3 0.00 -0.08 -0.10 -0.04 3.22 3.00 2ov6A9 LYS 64 H -0.00 0.14 -0.57 -0.55 8.42 7.43 2ov6A9 LYS 64 HA -0.00 0.04 0.39 -0.75 4.32 3.99 2ov6A9 LYS 64 HB2 -0.00 -0.03 0.11 -0.04 1.87 1.91 2ov6A9 LYS 64 HB3 -0.00 0.02 -0.21 -0.04 1.79 1.56 2ov6A9 LYS 64 HG2 -0.00 0.03 -0.35 -0.04 1.46 1.10 2ov6A9 LYS 64 HG3 -0.00 -0.04 -0.04 -0.04 1.46 1.34 2ov6A9 LYS 64 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 2ov6A9 LYS 64 HD3 -0.00 -0.06 0.08 -0.04 1.68 1.65 2ov6A9 LYS 64 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.92 2ov6A9 LYS 64 HE3 -0.00 0.10 -0.00 -0.04 2.99 3.05 2ov6A9 ASN 65 H -0.00 0.14 -0.40 -0.55 8.53 7.72 2ov6A9 ASN 65 HA -0.00 0.06 0.44 -0.75 4.76 4.50 2ov6A9 ASN 65 HB2 -0.01 0.03 0.26 -0.04 2.88 3.12 2ov6A9 ASN 65 HB3 -0.01 -0.04 0.00 -0.04 2.79 2.71 2ov6A9 ASN 65 HD21 -0.00 -0.02 0.03 -0.04 7.03 6.99 2ov6A9 ASN 65 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.68 2ov6A9 LEU 66 H -0.01 0.64 0.01 -0.55 8.37 8.47 2ov6A9 LEU 66 HA -0.01 0.02 0.22 -0.75 4.35 3.83 2ov6A9 LEU 66 HB2 -0.01 0.01 -0.10 -0.04 1.64 1.50 2ov6A9 LEU 66 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.50 2ov6A9 LEU 66 HG -0.00 0.16 -0.13 -0.04 1.64 1.62 2ov6A9 LEU 66 HD13 -0.01 0.03 -0.25 -0.04 0.93 0.66 2ov6A9 LEU 66 HD23 -0.01 -0.06 -0.26 -0.04 0.89 0.52 2ov6A9 ASN 67 H -0.00 0.34 -0.76 -0.55 8.53 7.56 2ov6A9 ASN 67 HA -0.00 -0.04 0.33 -0.75 4.76 4.29 2ov6A9 ASN 67 HB2 -0.00 0.21 0.21 -0.04 2.88 3.25 2ov6A9 ASN 67 HB3 -0.00 -0.05 -0.03 -0.04 2.79 2.67 2ov6A9 ASN 67 HD21 -0.00 0.06 -0.23 -0.04 7.03 6.82 2ov6A9 ASN 67 HD22 -0.00 -0.14 -0.06 -0.04 7.74 7.50 2ov6A9 GLU 68 H -0.00 0.47 -0.35 -0.55 8.60 8.16 2ov6A9 GLU 68 HA -0.00 0.17 0.90 -0.75 4.29 4.61 2ov6A9 GLU 68 HB2 -0.00 -0.05 0.11 -0.04 2.09 2.11 2ov6A9 GLU 68 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.92 2ov6A9 GLU 68 HG2 -0.00 0.11 0.12 -0.04 2.34 2.53 2ov6A9 GLU 68 HG3 -0.00 0.10 -0.05 -0.04 2.34 2.34 2ov6A9 SER 69 H -0.01 0.19 -0.14 -0.55 8.46 7.96 2ov6A9 SER 69 HA -0.01 0.19 0.82 -0.75 4.49 4.74 2ov6A9 SER 69 HB2 -0.01 0.14 -0.07 -0.04 3.95 3.97 2ov6A9 SER 69 HB3 -0.01 -0.08 0.07 -0.04 3.93 3.88 2ov6A9 VAL 70 H -0.01 0.20 -0.42 -0.55 8.24 7.47 2ov6A9 VAL 70 HA -0.01 -0.03 0.46 -0.75 4.13 3.79 2ov6A9 VAL 70 HB -0.01 0.09 0.04 -0.04 2.12 2.20 2ov6A9 VAL 70 HG13 -0.01 0.03 0.01 -0.04 0.97 0.96 2ov6A9 VAL 70 HG23 -0.01 -0.01 -0.00 -0.04 0.95 0.88 2ov6A9 GLN 71 H -0.01 0.56 -0.03 -0.55 8.47 8.45 2ov6A9 GLN 71 HA -0.01 0.04 0.43 -0.75 4.36 4.07 2ov6A9 GLN 71 HB2 -0.01 0.05 0.13 -0.04 2.15 2.28 2ov6A9 GLN 71 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.96 2ov6A9 GLN 71 HG2 -0.01 -0.04 -0.00 -0.04 2.40 2.31 2ov6A9 GLN 71 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.33 2ov6A9 GLN 71 HE21 -0.01 0.05 -0.02 -0.04 6.97 6.96 2ov6A9 GLN 71 HE22 -0.01 0.07 -0.03 -0.04 7.69 7.69 2ov6A9 PRO 72 HA -0.01 0.13 0.38 -0.51 4.44 4.43 2ov6A9 PRO 72 HB2 -0.01 -0.07 0.05 -0.04 2.28 2.21 2ov6A9 PRO 72 HB3 -0.01 0.20 0.04 -0.04 2.02 2.22 2ov6A9 PRO 72 HG2 -0.01 -0.05 -0.13 -0.04 2.03 1.80 2ov6A9 PRO 72 HG3 -0.01 0.02 -0.03 -0.04 2.03 1.98 2ov6A9 PRO 72 HD2 -0.01 0.02 0.20 -0.04 3.68 3.84 2ov6A9 PRO 72 HD3 -0.01 0.12 0.13 -0.04 3.65 3.85 2ov6A9 THR 73 H -0.01 0.24 0.13 -0.55 8.28 8.09 2ov6A9 THR 73 HA -0.02 0.22 0.83 -0.75 4.39 4.67 2ov6A9 THR 73 HB -0.02 -0.11 0.37 -0.04 4.32 4.52 2ov6A9 THR 73 HG23 -0.02 -0.00 0.02 -0.04 1.22 1.17 2ov6A9 VAL 74 H -0.02 0.35 -0.13 -0.55 8.24 7.89 2ov6A9 VAL 74 HA -0.02 0.12 0.57 -0.75 4.13 4.04 2ov6A9 VAL 74 HB -0.02 0.04 0.08 -0.04 2.12 2.18 2ov6A9 VAL 74 HG13 -0.01 -0.03 -0.19 -0.04 0.97 0.69 2ov6A9 VAL 74 HG23 -0.01 0.03 -0.24 -0.04 0.95 0.69 2ov6A9 VAL 75 H -0.04 0.80 -0.02 -0.55 8.24 8.43 2ov6A9 VAL 75 HA -0.04 0.03 0.38 -0.75 4.13 3.75 2ov6A9 VAL 75 HB -0.08 -0.12 0.36 -0.04 2.12 2.24 2ov6A9 VAL 75 HG13 -0.07 -0.01 -0.07 -0.04 0.97 0.78 2ov6A9 VAL 75 HG23 -0.04 0.06 0.08 -0.04 0.95 1.01 2ov6A9 ALA 76 H -0.03 0.26 0.32 -0.55 8.40 8.40 2ov6A9 ALA 76 HA -0.05 0.31 0.77 -0.75 4.34 4.62 2ov6A9 ALA 76 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.36 2ov6A9 LEU 77 H -0.10 0.68 0.39 -0.55 8.37 8.80 2ov6A9 LEU 77 HA -0.02 0.13 0.98 -0.75 4.35 4.69 2ov6A9 LEU 77 HB2 -0.02 -0.03 0.04 -0.04 1.64 1.58 2ov6A9 LEU 77 HB3 -0.05 0.09 -0.11 -0.04 1.64 1.53 2ov6A9 LEU 77 HG -0.23 0.16 0.14 -0.04 1.64 1.67 2ov6A9 LEU 77 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.70 2ov6A9 LEU 77 HD23 -0.10 0.01 -0.07 -0.04 0.89 0.69 2ov6A9 GLY 78 H 0.02 0.05 0.20 -0.55 8.43 8.15 2ov6A9 GLY 78 HA2 0.06 0.14 0.29 -0.51 4.01 4.00 2ov6A9 GLY 78 HA3 0.08 -0.05 0.75 -0.51 4.01 4.28 2ov6A9 GLY 79 H 0.02 -0.07 0.17 -0.55 8.43 8.01 2ov6A9 GLY 79 HA2 0.02 0.21 0.62 -0.51 4.01 4.36 2ov6A9 GLY 79 HA3 0.02 0.04 0.23 -0.51 4.01 3.78 2ov6A9 SER 80 H 0.01 -0.07 0.15 -0.55 8.46 8.01 2ov6A9 SER 80 HA 0.01 -0.04 0.45 -0.75 4.49 4.15 2ov6A9 SER 80 HB2 0.02 -0.15 -0.24 -0.04 3.95 3.53 2ov6A9 SER 80 HB3 0.01 0.19 0.26 -0.04 3.93 4.36 2ov6A9 GLY 81 H 0.01 0.01 0.12 -0.55 8.43 8.01 2ov6A9 GLY 81 HA2 0.01 -0.05 0.32 -0.51 4.01 3.78 2ov6A9 GLY 81 HA3 0.00 0.04 0.34 -0.51 4.01 3.89 2ov6A9 SER 82 H 0.01 0.00 0.15 -0.55 8.46 8.08 2ov6A9 SER 82 HA 0.01 0.23 0.87 -0.75 4.49 4.84 2ov6A9 SER 82 HB2 0.01 0.02 0.10 -0.04 3.95 4.03 2ov6A9 SER 82 HB3 0.01 0.02 0.06 -0.04 3.93 3.97 2ov6A9 GLY 83 H 0.00 0.18 0.21 -0.55 8.43 8.28 2ov6A9 GLY 83 HA2 0.00 0.19 0.95 -0.51 4.01 4.64 2ov6A9 GLY 83 HA3 0.00 0.04 0.31 -0.51 4.01 3.85 2ov6A9 SER 84 H 0.00 0.23 0.20 -0.55 8.46 8.34 2ov6A9 SER 84 HA 0.00 0.15 0.75 -0.75 4.49 4.63 2ov6A9 SER 84 HB2 0.00 -0.02 -0.19 -0.04 3.95 3.70 2ov6A9 SER 84 HB3 0.00 0.14 0.04 -0.04 3.93 4.08 2ov6A9 THR 85 H 0.00 0.09 0.10 -0.55 8.28 7.93 2ov6A9 THR 85 HA 0.00 0.19 0.74 -0.75 4.39 4.57 2ov6A9 THR 85 HB 0.00 -0.10 0.23 -0.04 4.32 4.41 2ov6A9 THR 85 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 2ov6A9 SER 86 H 0.00 0.04 0.19 -0.55 8.46 8.14 2ov6A9 SER 86 HA 0.00 0.09 0.44 -0.75 4.49 4.27 2ov6A9 SER 86 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.88 2ov6A9 SER 86 HB3 0.00 0.18 0.11 -0.04 3.93 4.19 2ov6A9 LEU 87 H 0.00 -0.04 0.19 -0.55 8.37 7.98 2ov6A9 LEU 87 HA 0.00 0.07 0.43 -0.75 4.35 4.10 2ov6A9 LEU 87 HB2 0.00 -0.08 0.19 -0.04 1.64 1.71 2ov6A9 LEU 87 HB3 0.00 0.09 -0.00 -0.04 1.64 1.69 2ov6A9 LEU 87 HG 0.00 0.01 0.10 -0.04 1.64 1.71 2ov6A9 LEU 87 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 2ov6A9 LEU 87 HD23 0.00 0.01 0.07 -0.04 0.89 0.93 2ov6A9 ARG 88 H 0.00 0.14 0.23 -0.55 8.46 8.28 2ov6A9 ARG 88 HA 0.00 0.16 0.79 -0.75 4.34 4.54 2ov6A9 ARG 88 HB2 0.00 -0.08 0.20 -0.04 1.90 1.98 2ov6A9 ARG 88 HB3 0.00 0.11 -0.09 -0.04 1.80 1.78 2ov6A9 ARG 88 HG2 0.00 -0.11 -0.01 -0.04 1.67 1.51 2ov6A9 ARG 88 HG3 0.00 0.29 -0.02 -0.04 1.67 1.90 2ov6A9 ARG 88 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2ov6A9 ARG 88 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 2ov6A9 GLU 89 H 0.00 0.14 0.17 -0.55 8.60 8.36 2ov6A9 GLU 89 HA 0.00 0.19 0.89 -0.75 4.29 4.62 2ov6A9 GLU 89 HB2 0.00 -0.13 0.20 -0.04 2.09 2.12 2ov6A9 GLU 89 HB3 0.00 0.01 0.04 -0.04 1.99 2.01 2ov6A9 GLU 89 HG2 0.00 -0.03 0.07 -0.04 2.34 2.34 2ov6A9 GLU 89 HG3 0.01 0.31 -0.14 -0.04 2.34 2.47 2ov6A9 LYS 90 H 0.01 0.07 0.15 -0.55 8.42 8.10 2ov6A9 LYS 90 HA 0.01 0.13 0.40 -0.75 4.32 4.11 2ov6A9 LYS 90 HB2 0.01 0.07 0.18 -0.04 1.87 2.09 2ov6A9 LYS 90 HB3 0.01 -0.16 0.12 -0.04 1.79 1.71 2ov6A9 LYS 90 HG2 0.01 -0.14 0.16 -0.04 1.46 1.44 2ov6A9 LYS 90 HG3 0.01 0.11 0.08 -0.04 1.46 1.62 2ov6A9 LYS 90 HD2 0.01 0.06 0.07 -0.04 1.69 1.79 2ov6A9 LYS 90 HD3 0.01 -0.09 0.09 -0.04 1.68 1.65 2ov6A9 LYS 90 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 2ov6A9 LYS 90 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 2ov6A9 ILE 91 H 0.01 0.01 0.20 -0.55 8.25 7.93 2ov6A9 ILE 91 HA 0.01 0.34 0.92 -0.75 4.18 4.69 2ov6A9 ILE 91 HB 0.01 0.01 0.17 -0.04 1.89 2.04 2ov6A9 ILE 91 HG12 0.01 0.10 0.03 -0.04 1.49 1.60 2ov6A9 ILE 91 HG13 0.01 -0.30 -0.03 -0.04 1.21 0.86 2ov6A9 ILE 91 HG23 0.01 0.09 -0.07 -0.04 0.93 0.91 2ov6A9 ILE 91 HD13 0.02 0.03 -0.06 -0.04 0.88 0.82 2ov6A9 LYS 92 H 0.01 0.00 0.08 -0.55 8.42 7.96 2ov6A9 LYS 92 HA 0.01 0.07 0.41 -0.75 4.32 4.05 2ov6A9 LYS 92 HB2 0.01 0.03 -0.43 -0.04 1.87 1.44 2ov6A9 LYS 92 HB3 0.01 0.09 0.30 -0.04 1.79 2.15 2ov6A9 LYS 92 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 2ov6A9 LYS 92 HG3 0.01 0.06 -0.03 -0.04 1.46 1.46 2ov6A9 LYS 92 HD2 0.01 0.05 -0.03 -0.04 1.69 1.68 2ov6A9 LYS 92 HD3 0.01 0.01 -0.14 -0.04 1.68 1.52 2ov6A9 LYS 92 HE2 0.02 -0.09 -0.08 -0.04 2.99 2.79 2ov6A9 LYS 92 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 2ov6A9 GLN 93 H 0.02 0.84 0.04 -0.55 8.47 8.82 2ov6A9 GLN 93 HA 0.03 0.08 0.38 -0.75 4.36 4.10 2ov6A9 GLN 93 HB2 0.02 0.04 0.07 -0.04 2.15 2.23 2ov6A9 GLN 93 HB3 0.02 0.03 0.01 -0.04 2.02 2.04 2ov6A9 GLN 93 HG2 0.01 0.02 0.11 -0.04 2.40 2.51 2ov6A9 GLN 93 HG3 0.01 0.04 0.06 -0.04 2.39 2.46 2ov6A9 GLN 93 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.93 2ov6A9 GLN 93 HE22 0.02 0.03 0.01 -0.04 7.69 7.71 2ov6A9 ALA 94 H 0.02 -0.04 -0.69 -0.55 8.40 7.14 2ov6A9 ALA 94 HA 0.03 0.14 0.32 -0.75 4.34 4.08 2ov6A9 ALA 94 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 2ov6A9 VAL 95 H 0.02 0.17 -0.13 -0.55 8.24 7.75 2ov6A9 VAL 95 HA 0.02 0.10 0.47 -0.75 4.13 3.97 2ov6A9 VAL 95 HB 0.01 0.04 0.06 -0.04 2.12 2.19 2ov6A9 VAL 95 HG13 0.01 -0.01 0.04 -0.04 0.97 0.98 2ov6A9 VAL 95 HG23 0.02 0.00 0.04 -0.04 0.95 0.97 2ov6A9 GLY 96 H 0.04 0.18 -0.50 -0.55 8.43 7.61 2ov6A9 GLY 96 HA2 0.05 0.03 0.35 -0.51 4.01 3.93 2ov6A9 GLY 96 HA3 0.06 0.08 0.31 -0.51 4.01 3.96 2ov6A9 VAL 97 H 0.09 0.37 -0.54 -0.55 8.24 7.62 2ov6A9 VAL 97 HA 0.42 0.03 0.41 -0.75 4.13 4.24 2ov6A9 VAL 97 HB 0.16 0.03 0.12 -0.04 2.12 2.38 2ov6A9 VAL 97 HG13 0.06 -0.04 0.03 -0.04 0.97 0.97 2ov6A9 VAL 97 HG23 0.34 -0.02 0.02 -0.04 0.95 1.26 2ov6A9 ASP 98 H 0.03 0.49 -0.21 -0.55 8.40 8.16 2ov6A9 ASP 98 HA -0.13 0.04 0.45 -0.75 4.63 4.23 2ov6A9 ASP 98 HB2 -0.01 0.10 0.19 -0.04 2.71 2.96 2ov6A9 ASP 98 HB3 -0.03 0.01 -0.03 -0.04 2.70 2.61 2ov6A9 LEU 99 H 0.05 0.26 -0.49 -0.55 8.37 7.64 2ov6A9 LEU 99 HA -0.00 0.07 0.45 -0.75 4.35 4.11 2ov6A9 LEU 99 HB2 0.05 -0.09 0.11 -0.04 1.64 1.66 2ov6A9 LEU 99 HB3 0.11 0.13 0.19 -0.04 1.64 2.03 2ov6A9 LEU 99 HG 0.07 0.03 -0.17 -0.04 1.64 1.53 2ov6A9 LEU 99 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2ov6A9 LEU 99 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.88 2ov6A9 TRP 100 H 0.25 0.22 -0.04 -0.55 7.97 7.85 2ov6A9 TRP 100 HA 0.00 0.06 0.46 -0.75 4.62 4.39 2ov6A9 TRP 100 HB2 0.00 -0.04 0.09 -0.04 3.23 3.24 2ov6A9 TRP 100 HB3 0.00 -0.02 0.12 -0.04 3.23 3.29 2ov6A9 TRP 100 HD1 0.00 -0.07 0.16 -0.04 7.22 7.27 2ov6A9 TRP 100 HE1 0.00 -0.07 0.01 -0.04 10.20 10.10 2ov6A9 TRP 100 HE3 0.00 0.01 -0.03 -0.04 7.59 7.53 2ov6A9 TRP 100 HZ2 0.00 -0.02 -0.03 -0.04 7.44 7.34 2ov6A9 TRP 100 HZ3 0.00 -0.02 -0.02 -0.04 7.13 7.06 2ov6A9 TRP 100 HH2 0.00 -0.02 -0.02 -0.04 7.19 7.10 2ov6A9 LYS 101 H -0.64 0.21 -0.44 -0.55 8.42 6.99 2ov6A9 LYS 101 HA -1.54 0.03 0.22 -0.75 4.32 2.28 2ov6A9 LYS 101 HB2 -0.69 0.20 0.10 -0.04 1.87 1.44 2ov6A9 LYS 101 HB3 -0.38 0.06 0.07 -0.04 1.79 1.49 2ov6A9 LYS 101 HG2 -0.72 -0.02 0.01 -0.04 1.46 0.70 2ov6A9 LYS 101 HG3 -0.32 -0.05 -0.00 -0.04 1.46 1.05 2ov6A9 LYS 101 HD2 -0.20 -0.05 0.01 -0.04 1.69 1.41 2ov6A9 LYS 101 HD3 -0.28 0.05 0.03 -0.04 1.68 1.44 2ov6A9 LYS 101 HE2 -0.43 0.05 0.05 -0.04 2.99 2.62 2ov6A9 LYS 101 HE3 -0.25 -0.04 0.01 -0.04 2.99 2.68