============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 36 1.000 2.438 -0.390 5.203 -99.200 -91.000 PHE 37 1.000 1.880 10.016 7.811 -99.200 -91.000 TYR 48 0.840 13.402 2.110 7.434 -99.200 -91.000 HIS 51 0.900 18.110 8.408 4.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fy9A9 MET 1 HA -0.00 -0.02 0.22 -0.75 4.52 3.96 2fy9A9 MET 1 HB2 0.00 -0.03 0.13 -0.04 2.15 2.20 2fy9A9 MET 1 HB3 0.00 0.02 0.04 -0.04 2.03 2.05 2fy9A9 MET 1 HG2 -0.00 0.02 0.04 -0.04 2.63 2.66 2fy9A9 MET 1 HG3 -0.00 -0.02 0.04 -0.04 2.56 2.55 2fy9A9 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 2fy9A9 LYS 2 H -0.00 0.02 0.10 -0.55 8.42 7.98 2fy9A9 LYS 2 HA 0.00 0.30 0.93 -0.75 4.32 4.80 2fy9A9 LYS 2 HB2 0.00 -0.13 0.11 -0.04 1.87 1.81 2fy9A9 LYS 2 HB3 0.00 -0.12 0.22 -0.04 1.79 1.85 2fy9A9 LYS 2 HG2 0.00 0.12 -0.08 -0.04 1.46 1.46 2fy9A9 LYS 2 HG3 0.00 0.06 -0.08 -0.04 1.46 1.40 2fy9A9 LYS 2 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 2fy9A9 LYS 2 HD3 0.00 0.04 -0.00 -0.04 1.68 1.68 2fy9A9 LYS 2 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.99 2fy9A9 LYS 2 HE3 0.00 -0.10 0.04 -0.04 2.99 2.89 2fy9A9 SER 3 H 0.00 0.16 0.15 -0.55 8.46 8.23 2fy9A9 SER 3 HA 0.00 0.13 0.31 -0.75 4.49 4.17 2fy9A9 SER 3 HB2 0.00 0.04 0.15 -0.04 3.95 4.10 2fy9A9 SER 3 HB3 0.00 -0.08 0.12 -0.04 3.93 3.94 2fy9A9 ILE 4 H 0.00 -0.04 -0.16 -0.55 8.25 7.50 2fy9A9 ILE 4 HA 0.00 0.23 0.80 -0.75 4.18 4.45 2fy9A9 ILE 4 HB -0.00 -0.07 0.03 -0.04 1.89 1.81 2fy9A9 ILE 4 HG12 0.00 0.07 -0.08 -0.04 1.49 1.44 2fy9A9 ILE 4 HG13 0.00 -0.07 0.06 -0.04 1.21 1.16 2fy9A9 ILE 4 HG23 0.00 0.01 0.04 -0.04 0.93 0.94 2fy9A9 ILE 4 HD13 0.00 0.01 -0.00 -0.04 0.88 0.85 2fy9A9 GLY 5 H -0.00 -0.14 -0.20 -0.55 8.43 7.54 2fy9A9 GLY 5 HA2 -0.00 -0.26 0.33 -0.51 4.01 3.57 2fy9A9 GLY 5 HA3 -0.00 0.20 0.33 -0.51 4.01 4.03 2fy9A9 VAL 6 H -0.00 -0.07 -0.47 -0.55 8.24 7.14 2fy9A9 VAL 6 HA -0.00 0.20 0.82 -0.75 4.13 4.39 2fy9A9 VAL 6 HB -0.00 0.06 -0.05 -0.04 2.12 2.08 2fy9A9 VAL 6 HG13 -0.00 0.06 -0.10 -0.04 0.97 0.89 2fy9A9 VAL 6 HG23 -0.00 -0.05 -0.05 -0.04 0.95 0.81 2fy9A9 VAL 7 H -0.01 0.24 0.19 -0.55 8.24 8.11 2fy9A9 VAL 7 HA -0.01 0.13 0.91 -0.75 4.13 4.41 2fy9A9 VAL 7 HB -0.01 0.02 -0.03 -0.04 2.12 2.06 2fy9A9 VAL 7 HG13 -0.01 0.01 0.03 -0.04 0.97 0.96 2fy9A9 VAL 7 HG23 -0.01 0.04 -0.03 -0.04 0.95 0.90 2fy9A9 ARG 8 H -0.02 0.14 0.13 -0.55 8.46 8.17 2fy9A9 ARG 8 HA -0.01 0.21 0.86 -0.75 4.34 4.64 2fy9A9 ARG 8 HB2 -0.02 -0.00 -0.03 -0.04 1.90 1.81 2fy9A9 ARG 8 HB3 -0.02 -0.04 -0.02 -0.04 1.80 1.67 2fy9A9 ARG 8 HG2 -0.02 -0.02 -0.19 -0.04 1.67 1.40 2fy9A9 ARG 8 HG3 -0.02 -0.02 -0.07 -0.04 1.67 1.52 2fy9A9 ARG 8 HD2 -0.01 -0.08 0.07 -0.04 3.22 3.15 2fy9A9 ARG 8 HD3 -0.01 0.15 -0.23 -0.04 3.22 3.09 2fy9A9 LYS 9 H -0.01 0.19 0.13 -0.55 8.42 8.17 2fy9A9 LYS 9 HA -0.01 0.14 0.90 -0.75 4.32 4.59 2fy9A9 LYS 9 HB2 -0.01 0.00 0.10 -0.04 1.87 1.93 2fy9A9 LYS 9 HB3 -0.01 0.06 0.05 -0.04 1.79 1.86 2fy9A9 LYS 9 HG2 -0.01 -0.05 -0.18 -0.04 1.46 1.19 2fy9A9 LYS 9 HG3 -0.01 0.02 -0.05 -0.04 1.46 1.38 2fy9A9 LYS 9 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2fy9A9 LYS 9 HD3 -0.01 0.32 -0.46 -0.04 1.68 1.49 2fy9A9 LYS 9 HE2 -0.01 0.00 -0.14 -0.04 2.99 2.81 2fy9A9 LYS 9 HE3 -0.01 0.02 -0.21 -0.04 2.99 2.75 2fy9A9 VAL 10 H -0.02 0.12 0.03 -0.55 8.24 7.82 2fy9A9 VAL 10 HA -0.02 0.12 0.20 -0.75 4.13 3.68 2fy9A9 VAL 10 HB -0.01 0.04 -0.04 -0.04 2.12 2.06 2fy9A9 VAL 10 HG13 -0.01 -0.04 -0.41 -0.04 0.97 0.46 2fy9A9 VAL 10 HG23 -0.03 0.04 -0.10 -0.04 0.95 0.82 2fy9A9 ASP 11 H -0.01 0.63 0.20 -0.55 8.40 8.66 2fy9A9 ASP 11 HA -0.01 0.15 0.55 -0.75 4.63 4.56 2fy9A9 ASP 11 HB2 -0.01 0.15 0.16 -0.04 2.71 2.96 2fy9A9 ASP 11 HB3 -0.01 -0.46 0.31 -0.04 2.70 2.51 2fy9A9 GLU 12 H -0.01 -0.26 0.15 -0.55 8.60 7.94 2fy9A9 GLU 12 HA -0.01 0.23 0.39 -0.75 4.29 4.15 2fy9A9 GLU 12 HB2 -0.00 -0.10 0.04 -0.04 2.09 1.99 2fy9A9 GLU 12 HB3 -0.00 0.05 0.03 -0.04 1.99 2.03 2fy9A9 GLU 12 HG2 -0.00 0.24 0.07 -0.04 2.34 2.60 2fy9A9 GLU 12 HG3 -0.00 -0.12 -0.44 -0.04 2.34 1.74 2fy9A9 LEU 13 H -0.00 -0.02 0.22 -0.55 8.37 8.02 2fy9A9 LEU 13 HA -0.00 0.22 0.53 -0.75 4.35 4.35 2fy9A9 LEU 13 HB2 0.00 -0.10 0.08 -0.04 1.64 1.58 2fy9A9 LEU 13 HB3 0.00 0.10 0.10 -0.04 1.64 1.80 2fy9A9 LEU 13 HG 0.00 0.05 0.01 -0.04 1.64 1.66 2fy9A9 LEU 13 HD13 -0.00 -0.04 0.11 -0.04 0.93 0.96 2fy9A9 LEU 13 HD23 0.00 0.03 0.02 -0.04 0.89 0.90 2fy9A9 GLY 14 H -0.01 -0.20 -0.02 -0.55 8.43 7.66 2fy9A9 GLY 14 HA2 -0.02 0.08 0.22 -0.51 4.01 3.78 2fy9A9 GLY 14 HA3 -0.01 0.25 0.59 -0.51 4.01 4.32 2fy9A9 ARG 15 H -0.01 -0.14 0.14 -0.55 8.46 7.90 2fy9A9 ARG 15 HA -0.02 0.13 0.44 -0.75 4.34 4.14 2fy9A9 ARG 15 HB2 -0.01 -0.09 0.16 -0.04 1.90 1.92 2fy9A9 ARG 15 HB3 -0.00 0.15 0.08 -0.04 1.80 1.98 2fy9A9 ARG 15 HG2 0.01 0.10 0.05 -0.04 1.67 1.79 2fy9A9 ARG 15 HG3 -0.00 -0.22 0.15 -0.04 1.67 1.56 2fy9A9 ARG 15 HD2 0.00 0.04 0.04 -0.04 3.22 3.26 2fy9A9 ARG 15 HD3 0.00 -0.04 0.06 -0.04 3.22 3.20 2fy9A9 ILE 16 H -0.03 0.22 0.23 -0.55 8.25 8.13 2fy9A9 ILE 16 HA -0.02 0.21 0.56 -0.75 4.18 4.18 2fy9A9 ILE 16 HB -0.03 -0.04 -0.05 -0.04 1.89 1.73 2fy9A9 ILE 16 HG12 -0.06 -0.03 -0.23 -0.04 1.49 1.13 2fy9A9 ILE 16 HG13 -0.03 0.03 -0.49 -0.04 1.21 0.68 2fy9A9 ILE 16 HG23 -0.04 0.06 -0.34 -0.04 0.93 0.56 2fy9A9 ILE 16 HD13 -0.06 0.00 -0.15 -0.04 0.88 0.63 2fy9A9 VAL 17 H -0.02 0.17 0.04 -0.55 8.24 7.88 2fy9A9 VAL 17 HA -0.01 0.17 0.97 -0.75 4.13 4.51 2fy9A9 VAL 17 HB -0.01 0.01 -0.02 -0.04 2.12 2.06 2fy9A9 VAL 17 HG13 -0.01 -0.01 0.08 -0.04 0.97 1.00 2fy9A9 VAL 17 HG23 -0.00 0.01 -0.14 -0.04 0.95 0.78 2fy9A9 MET 18 H -0.01 0.18 0.08 -0.55 8.47 8.18 2fy9A9 MET 18 HA -0.01 0.12 0.59 -0.75 4.52 4.47 2fy9A9 MET 18 HB2 0.01 0.00 0.03 -0.04 2.15 2.15 2fy9A9 MET 18 HB3 0.01 0.03 -0.00 -0.04 2.03 2.02 2fy9A9 MET 18 HG2 -0.02 -0.02 -0.10 -0.04 2.63 2.44 2fy9A9 MET 18 HG3 0.00 0.02 -0.06 -0.04 2.56 2.48 2fy9A9 MET 18 HE3 -0.08 -0.00 -0.12 -0.04 2.10 1.85 2fy9A9 PRO 19 HA 0.00 0.19 0.42 -0.51 4.44 4.54 2fy9A9 PRO 19 HB2 0.00 -0.17 0.08 -0.04 2.28 2.14 2fy9A9 PRO 19 HB3 -0.00 0.16 0.08 -0.04 2.02 2.22 2fy9A9 PRO 19 HG2 0.00 -0.10 0.05 -0.04 2.03 1.94 2fy9A9 PRO 19 HG3 -0.00 0.13 0.06 -0.04 2.03 2.18 2fy9A9 PRO 19 HD2 0.00 0.06 0.17 -0.04 3.68 3.88 2fy9A9 PRO 19 HD3 -0.00 0.22 0.21 -0.04 3.65 4.03 2fy9A9 ILE 20 H 0.00 0.26 0.17 -0.55 8.25 8.13 2fy9A9 ILE 20 HA 0.01 0.14 0.50 -0.75 4.18 4.07 2fy9A9 ILE 20 HB 0.00 0.08 0.13 -0.04 1.89 2.06 2fy9A9 ILE 20 HG12 0.00 0.05 -0.03 -0.04 1.49 1.47 2fy9A9 ILE 20 HG13 0.00 -0.02 -0.24 -0.04 1.21 0.91 2fy9A9 ILE 20 HG23 0.00 0.01 0.06 -0.04 0.93 0.96 2fy9A9 ILE 20 HD13 0.00 0.01 0.02 -0.04 0.88 0.88 2fy9A9 GLU 21 H 0.00 0.09 -0.26 -0.55 8.60 7.89 2fy9A9 GLU 21 HA 0.00 0.14 0.33 -0.75 4.29 4.01 2fy9A9 GLU 21 HB2 0.00 0.00 -0.02 -0.04 2.09 2.03 2fy9A9 GLU 21 HB3 0.00 0.09 0.05 -0.04 1.99 2.10 2fy9A9 GLU 21 HG2 0.00 -0.16 0.08 -0.04 2.34 2.23 2fy9A9 GLU 21 HG3 0.00 0.10 0.04 -0.04 2.34 2.44 2fy9A9 LEU 22 H 0.01 0.31 -0.53 -0.55 8.37 7.62 2fy9A9 LEU 22 HA 0.01 0.11 0.57 -0.75 4.35 4.29 2fy9A9 LEU 22 HB2 0.01 -0.01 0.06 -0.04 1.64 1.66 2fy9A9 LEU 22 HB3 0.01 0.20 0.13 -0.04 1.64 1.94 2fy9A9 LEU 22 HG 0.03 -0.06 -0.28 -0.04 1.64 1.29 2fy9A9 LEU 22 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 2fy9A9 LEU 22 HD23 0.02 -0.01 -0.22 -0.04 0.89 0.64 2fy9A9 ARG 23 H 0.01 0.34 -0.14 -0.55 8.46 8.12 2fy9A9 ARG 23 HA 0.02 -0.09 0.45 -0.75 4.34 3.96 2fy9A9 ARG 23 HB2 0.01 0.12 0.12 -0.04 1.90 2.10 2fy9A9 ARG 23 HB3 0.01 0.21 -0.01 -0.04 1.80 1.97 2fy9A9 ARG 23 HG2 0.02 -0.08 -0.15 -0.04 1.67 1.42 2fy9A9 ARG 23 HG3 0.01 0.07 -0.10 -0.04 1.67 1.62 2fy9A9 ARG 23 HD2 0.01 0.08 -0.32 -0.04 3.22 2.94 2fy9A9 ARG 23 HD3 0.01 -0.00 -0.24 -0.04 3.22 2.95 2fy9A9 ARG 24 H 0.01 0.27 -0.47 -0.55 8.46 7.71 2fy9A9 ARG 24 HA 0.01 0.11 0.44 -0.75 4.34 4.15 2fy9A9 ARG 24 HB2 0.00 -0.02 0.09 -0.04 1.90 1.93 2fy9A9 ARG 24 HB3 0.00 -0.00 -0.04 -0.04 1.80 1.72 2fy9A9 ARG 24 HG2 0.00 0.00 -0.05 -0.04 1.67 1.58 2fy9A9 ARG 24 HG3 0.00 0.16 -0.07 -0.04 1.67 1.73 2fy9A9 ARG 24 HD2 0.00 -0.04 -0.12 -0.04 3.22 3.02 2fy9A9 ARG 24 HD3 0.00 -0.11 -0.23 -0.04 3.22 2.84 2fy9A9 ALA 25 H 0.01 0.26 -0.24 -0.55 8.40 7.89 2fy9A9 ALA 25 HA 0.00 0.03 0.39 -0.75 4.34 4.01 2fy9A9 ALA 25 HB3 0.01 -0.01 0.15 -0.04 1.41 1.52 2fy9A9 LEU 26 H 0.01 0.40 -0.24 -0.55 8.37 8.00 2fy9A9 LEU 26 HA 0.01 0.12 0.55 -0.75 4.35 4.28 2fy9A9 LEU 26 HB2 0.02 -0.01 0.20 -0.04 1.64 1.81 2fy9A9 LEU 26 HB3 0.02 -0.04 0.11 -0.04 1.64 1.69 2fy9A9 LEU 26 HG 0.02 0.02 -0.01 -0.04 1.64 1.63 2fy9A9 LEU 26 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.81 2fy9A9 LEU 26 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 2fy9A9 ASP 27 H 0.01 0.01 0.12 -0.55 8.40 7.99 2fy9A9 ASP 27 HA 0.00 0.18 0.45 -0.75 4.63 4.51 2fy9A9 ASP 27 HB2 -0.01 0.30 -0.17 -0.04 2.71 2.80 2fy9A9 ASP 27 HB3 0.00 -0.13 -0.09 -0.04 2.70 2.44 2fy9A9 ILE 28 H 0.01 0.56 0.27 -0.55 8.25 8.54 2fy9A9 ILE 28 HA 0.01 0.00 0.79 -0.75 4.18 4.23 2fy9A9 ILE 28 HB 0.02 -0.03 0.11 -0.04 1.89 1.94 2fy9A9 ILE 28 HG12 0.03 0.08 -0.17 -0.04 1.49 1.39 2fy9A9 ILE 28 HG13 0.03 -0.15 -0.06 -0.04 1.21 0.98 2fy9A9 ILE 28 HG23 0.02 -0.01 -0.52 -0.04 0.93 0.37 2fy9A9 ILE 28 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.80 2fy9A9 ALA 29 H 0.01 -0.06 0.13 -0.55 8.40 7.93 2fy9A9 ALA 29 HA 0.01 0.29 0.84 -0.75 4.34 4.73 2fy9A9 ALA 29 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 2fy9A9 ILE 30 H 0.01 -0.31 0.18 -0.55 8.25 7.58 2fy9A9 ILE 30 HA 0.01 0.25 0.76 -0.75 4.18 4.44 2fy9A9 ILE 30 HB 0.01 0.08 -0.19 -0.04 1.89 1.75 2fy9A9 ILE 30 HG12 0.01 0.04 0.11 -0.04 1.49 1.61 2fy9A9 ILE 30 HG13 0.00 0.01 0.00 -0.04 1.21 1.19 2fy9A9 ILE 30 HG23 0.01 -0.00 -0.03 -0.04 0.93 0.86 2fy9A9 ILE 30 HD13 0.00 0.00 -0.13 -0.04 0.88 0.72 2fy9A9 LYS 31 H 0.01 -0.31 0.19 -0.55 8.42 7.76 2fy9A9 LYS 31 HA 0.01 0.25 0.76 -0.75 4.32 4.58 2fy9A9 LYS 31 HB2 0.01 -0.08 0.17 -0.04 1.87 1.93 2fy9A9 LYS 31 HB3 0.01 0.09 0.06 -0.04 1.79 1.91 2fy9A9 LYS 31 HG2 0.01 0.19 -0.17 -0.04 1.46 1.45 2fy9A9 LYS 31 HG3 0.01 -0.10 -0.23 -0.04 1.46 1.10 2fy9A9 LYS 31 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2fy9A9 LYS 31 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.64 2fy9A9 LYS 31 HE2 0.00 0.02 0.01 -0.04 2.99 2.99 2fy9A9 LYS 31 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2fy9A9 ASP 32 H 0.01 -0.07 0.23 -0.55 8.40 8.01 2fy9A9 ASP 32 HA 0.01 0.07 0.40 -0.75 4.63 4.36 2fy9A9 ASP 32 HB2 0.02 -0.16 -0.02 -0.04 2.71 2.50 2fy9A9 ASP 32 HB3 0.02 -0.07 0.29 -0.04 2.70 2.90 2fy9A9 SER 33 H 0.03 0.18 0.21 -0.55 8.46 8.33 2fy9A9 SER 33 HA 0.02 0.18 0.82 -0.75 4.49 4.76 2fy9A9 SER 33 HB2 0.08 -0.22 0.10 -0.04 3.95 3.87 2fy9A9 SER 33 HB3 0.02 0.07 0.03 -0.04 3.93 4.01 2fy9A9 ILE 34 H 0.05 0.24 0.08 -0.55 8.25 8.07 2fy9A9 ILE 34 HA 0.10 0.18 0.71 -0.75 4.18 4.41 2fy9A9 ILE 34 HB 0.19 -0.01 0.09 -0.04 1.89 2.12 2fy9A9 ILE 34 HG12 0.07 -0.03 -0.14 -0.04 1.49 1.35 2fy9A9 ILE 34 HG13 0.07 0.14 -0.25 -0.04 1.21 1.13 2fy9A9 ILE 34 HG23 0.20 -0.00 -0.21 -0.04 0.93 0.89 2fy9A9 ILE 34 HD13 0.06 -0.05 -0.27 -0.04 0.88 0.58 2fy9A9 GLU 35 H 0.08 0.82 0.28 -0.55 8.60 9.24 2fy9A9 GLU 35 HA -0.40 0.11 0.91 -0.75 4.29 4.16 2fy9A9 GLU 35 HB2 0.03 -0.09 -0.01 -0.04 2.09 1.98 2fy9A9 GLU 35 HB3 0.09 0.13 0.03 -0.04 1.99 2.20 2fy9A9 GLU 35 HG2 -0.04 0.10 -0.17 -0.04 2.34 2.19 2fy9A9 GLU 35 HG3 -0.17 -0.05 0.06 -0.04 2.34 2.15 2fy9A9 PHE 36 H -0.79 0.15 0.19 -0.55 8.34 7.33 2fy9A9 PHE 36 HA 0.09 0.50 1.09 -0.75 4.62 5.54 2fy9A9 PHE 36 HB2 0.05 -0.03 -0.19 -0.04 3.15 2.94 2fy9A9 PHE 36 HB3 0.05 -0.04 -0.26 -0.04 3.06 2.77 2fy9A9 PHE 36 HD2 0.02 -0.02 -0.29 -0.04 7.28 6.96 2fy9A9 PHE 36 HE2 0.01 0.05 -0.01 -0.04 7.38 7.38 2fy9A9 PHE 36 HZ 0.00 -0.02 -0.00 -0.04 7.32 7.27 2fy9A9 PHE 37 H 0.32 0.48 0.31 -0.55 8.34 8.90 2fy9A9 PHE 37 HA 0.06 0.11 0.88 -0.75 4.62 4.92 2fy9A9 PHE 37 HB2 0.04 0.08 -0.08 -0.04 3.15 3.16 2fy9A9 PHE 37 HB3 0.05 -0.03 0.11 -0.04 3.06 3.16 2fy9A9 PHE 37 HD2 0.03 -0.09 -0.29 -0.04 7.28 6.89 2fy9A9 PHE 37 HE2 0.02 -0.10 -0.09 -0.04 7.38 7.16 2fy9A9 PHE 37 HZ 0.02 -0.06 -0.03 -0.04 7.32 7.21 2fy9A9 VAL 38 H -0.31 0.16 0.13 -0.55 8.24 7.67 2fy9A9 VAL 38 HA 0.04 0.35 1.07 -0.75 4.13 4.85 2fy9A9 VAL 38 HB -0.01 -0.04 -0.04 -0.04 2.12 1.99 2fy9A9 VAL 38 HG13 -0.14 -0.01 0.03 -0.04 0.97 0.80 2fy9A9 VAL 38 HG23 -0.02 0.05 -0.33 -0.04 0.95 0.60 2fy9A9 ASP 39 H 0.07 0.80 0.12 -0.55 8.40 8.84 2fy9A9 ASP 39 HA 0.08 0.15 0.87 -0.75 4.63 4.97 2fy9A9 ASP 39 HB2 0.47 0.07 -0.20 -0.04 2.71 3.01 2fy9A9 ASP 39 HB3 0.17 -0.03 0.06 -0.04 2.70 2.86 2fy9A9 GLY 40 H 0.02 0.22 0.02 -0.55 8.43 8.14 2fy9A9 GLY 40 HA2 0.01 0.06 0.39 -0.51 4.01 3.96 2fy9A9 GLY 40 HA3 0.03 0.06 0.60 -0.51 4.01 4.18 2fy9A9 ASP 41 H 0.02 0.25 0.37 -0.55 8.40 8.49 2fy9A9 ASP 41 HA 0.00 0.20 0.77 -0.75 4.63 4.85 2fy9A9 ASP 41 HB2 0.01 -0.00 0.04 -0.04 2.71 2.72 2fy9A9 ASP 41 HB3 0.00 0.00 0.11 -0.04 2.70 2.78 2fy9A9 LYS 42 H 0.03 0.41 0.14 -0.55 8.42 8.44 2fy9A9 LYS 42 HA 0.02 0.12 0.43 -0.75 4.32 4.13 2fy9A9 LYS 42 HB2 0.03 -0.01 0.10 -0.04 1.87 1.95 2fy9A9 LYS 42 HB3 0.05 0.17 0.24 -0.04 1.79 2.21 2fy9A9 LYS 42 HG2 0.08 0.00 -0.40 -0.04 1.46 1.10 2fy9A9 LYS 42 HG3 0.04 -0.01 0.09 -0.04 1.46 1.54 2fy9A9 LYS 42 HD2 0.05 0.02 -0.03 -0.04 1.69 1.68 2fy9A9 LYS 42 HD3 0.03 -0.03 0.02 -0.04 1.68 1.67 2fy9A9 LYS 42 HE2 0.06 0.05 0.05 -0.04 2.99 3.12 2fy9A9 LYS 42 HE3 0.09 -0.01 -0.07 -0.04 2.99 2.96 2fy9A9 ILE 43 H 0.03 0.17 0.22 -0.55 8.25 8.11 2fy9A9 ILE 43 HA 0.09 0.25 0.95 -0.75 4.18 4.72 2fy9A9 ILE 43 HB -0.01 -0.02 0.05 -0.04 1.89 1.86 2fy9A9 ILE 43 HG12 0.00 0.01 -0.34 -0.04 1.49 1.12 2fy9A9 ILE 43 HG13 -0.05 0.01 -0.09 -0.04 1.21 1.04 2fy9A9 ILE 43 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.66 2fy9A9 ILE 43 HD13 0.02 0.01 -0.16 -0.04 0.88 0.72 2fy9A9 ILE 44 H 0.20 0.30 0.17 -0.55 8.25 8.37 2fy9A9 ILE 44 HA 0.09 0.13 0.98 -0.75 4.18 4.62 2fy9A9 ILE 44 HB 0.25 -0.02 0.20 -0.04 1.89 2.27 2fy9A9 ILE 44 HG12 0.09 0.01 -0.18 -0.04 1.49 1.37 2fy9A9 ILE 44 HG13 0.19 -0.05 -0.47 -0.04 1.21 0.84 2fy9A9 ILE 44 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 2fy9A9 ILE 44 HD13 0.21 -0.01 -0.15 -0.04 0.88 0.89 2fy9A9 LEU 45 H 0.09 0.15 0.13 -0.55 8.37 8.19 2fy9A9 LEU 45 HA 0.23 0.22 0.62 -0.75 4.35 4.66 2fy9A9 LEU 45 HB2 0.07 -0.03 0.09 -0.04 1.64 1.72 2fy9A9 LEU 45 HB3 0.10 0.01 -0.12 -0.04 1.64 1.60 2fy9A9 LEU 45 HG 0.27 0.05 -0.22 -0.04 1.64 1.70 2fy9A9 LEU 45 HD13 -0.01 -0.01 -0.28 -0.04 0.93 0.59 2fy9A9 LEU 45 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 2fy9A9 LYS 46 H 0.14 0.76 0.36 -0.55 8.42 9.12 2fy9A9 LYS 46 HA 0.05 0.05 0.71 -0.75 4.32 4.38 2fy9A9 LYS 46 HB2 0.04 0.02 -0.15 -0.04 1.87 1.73 2fy9A9 LYS 46 HB3 0.06 0.03 -0.01 -0.04 1.79 1.83 2fy9A9 LYS 46 HG2 0.01 0.20 -0.13 -0.04 1.46 1.50 2fy9A9 LYS 46 HG3 0.00 -0.10 -0.04 -0.04 1.46 1.29 2fy9A9 LYS 46 HD2 -0.03 0.04 -0.19 -0.04 1.69 1.47 2fy9A9 LYS 46 HD3 0.00 0.24 -0.11 -0.04 1.68 1.77 2fy9A9 LYS 46 HE2 0.06 -0.07 -0.17 -0.04 2.99 2.77 2fy9A9 LYS 46 HE3 0.04 0.06 -0.47 -0.04 2.99 2.57 2fy9A9 LYS 47 H 0.03 0.15 0.12 -0.55 8.42 8.16 2fy9A9 LYS 47 HA 0.07 0.13 0.67 -0.75 4.32 4.43 2fy9A9 LYS 47 HB2 0.02 -0.04 0.12 -0.04 1.87 1.93 2fy9A9 LYS 47 HB3 0.00 0.07 -0.04 -0.04 1.79 1.78 2fy9A9 LYS 47 HG2 0.05 0.53 0.26 -0.04 1.46 2.26 2fy9A9 LYS 47 HG3 0.02 -0.15 -0.01 -0.04 1.46 1.28 2fy9A9 LYS 47 HD2 0.00 0.09 -0.04 -0.04 1.69 1.70 2fy9A9 LYS 47 HD3 0.05 -0.27 0.06 -0.04 1.68 1.48 2fy9A9 LYS 47 HE2 0.03 -0.19 0.14 -0.04 2.99 2.94 2fy9A9 LYS 47 HE3 0.02 0.13 -0.10 -0.04 2.99 3.00 2fy9A9 TYR 48 H 0.14 0.05 0.06 -0.55 8.29 7.98 2fy9A9 TYR 48 HA -0.02 0.17 0.25 -0.75 4.56 4.20 2fy9A9 TYR 48 HB2 -0.03 -0.06 0.02 -0.04 3.06 2.95 2fy9A9 TYR 48 HB3 -0.03 -0.07 0.04 -0.04 2.98 2.88 2fy9A9 TYR 48 HD2 -0.02 -0.01 -0.12 -0.04 7.15 6.96 2fy9A9 TYR 48 HE2 -0.00 -0.01 -0.05 -0.04 6.85 6.74 2fy9A9 LYS 49 H 0.08 -0.07 0.00 -0.55 8.42 7.87 2fy9A9 LYS 49 HA -0.09 0.00 0.33 -0.75 4.32 3.81 2fy9A9 LYS 49 HB2 0.01 -0.08 0.10 -0.04 1.87 1.86 2fy9A9 LYS 49 HB3 -0.03 0.03 0.06 -0.04 1.79 1.81 2fy9A9 LYS 49 HG2 -0.09 0.04 -0.25 -0.04 1.46 1.12 2fy9A9 LYS 49 HG3 -0.04 -0.03 0.00 -0.04 1.46 1.35 2fy9A9 LYS 49 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.61 2fy9A9 LYS 49 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 2fy9A9 LYS 49 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 2fy9A9 LYS 49 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2fy9A9 PRO 50 HA -0.25 -0.02 0.49 -0.51 4.44 4.16 2fy9A9 PRO 50 HB2 -0.07 0.07 -0.11 -0.04 2.28 2.12 2fy9A9 PRO 50 HB3 -0.07 0.02 0.06 -0.04 2.02 1.99 2fy9A9 PRO 50 HG2 -0.03 -0.01 -0.06 -0.04 2.03 1.89 2fy9A9 PRO 50 HG3 -0.05 0.05 -0.03 -0.04 2.03 1.95 2fy9A9 PRO 50 HD2 -0.05 0.08 -0.56 -0.04 3.68 3.10 2fy9A9 PRO 50 HD3 -0.05 -0.02 -0.03 -0.04 3.65 3.51 2fy9A9 HIS 51 H -0.17 0.04 0.18 -0.55 8.41 7.91 2fy9A9 HIS 51 HA -0.10 0.22 0.65 -0.75 4.63 4.65 2fy9A9 HIS 51 HB2 -0.04 -0.05 0.07 -0.04 3.26 3.20 2fy9A9 HIS 51 HB3 -0.06 -0.02 0.08 -0.04 3.20 3.16 2fy9A9 HIS 51 HD2 -0.03 -0.05 0.06 -0.04 6.97 6.90 2fy9A9 HIS 51 HE1 -0.08 -0.04 -0.00 -0.04 7.75 7.59 2fy9A9 GLY 52 H 0.03 0.23 0.10 -0.55 8.43 8.24 2fy9A9 GLY 52 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 2fy9A9 GLY 52 HA3 -0.01 0.08 0.41 -0.51 4.01 3.98 2fy9A9 VAL 53 H -0.03 0.15 0.09 -0.55 8.24 7.90 2fy9A9 VAL 53 HA -0.05 0.02 0.53 -0.75 4.13 3.87 2fy9A9 VAL 53 HB -0.07 -0.03 0.06 -0.04 2.12 2.04 2fy9A9 VAL 53 HG13 -0.08 0.02 0.02 -0.04 0.97 0.88 2fy9A9 VAL 53 HG23 -0.19 0.03 -0.09 -0.04 0.95 0.66 2fy9A9 CYS 54 H -0.05 0.08 0.10 -0.55 8.50 8.07 2fy9A9 CYS 54 HA 0.02 0.27 0.62 -0.75 4.58 4.73 2fy9A9 CYS 54 HB2 0.02 -0.02 0.09 -0.04 2.97 3.02 2fy9A9 CYS 54 HB3 0.08 0.01 0.04 -0.04 2.97 3.06