============================================================================= 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 5 1.000 8.873 -47.794 7.111 -99.200 -91.000 HIS 39 0.900 14.120 -35.069 3.250 -99.200 -91.000 TYR 42 0.840 12.216 -40.944 -6.538 -99.200 -91.000 HIS 46 0.900 14.741 -41.814 9.414 -99.200 -91.000 TYR 47 0.840 18.127 -45.248 3.030 -99.200 -91.000 PHE 49 1.000 22.989 -41.211 1.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xjhA9 MET 1 HA 0.00 -0.12 0.23 -0.75 4.52 3.89 1xjhA9 MET 1 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.16 1xjhA9 MET 1 HB3 0.00 0.02 0.04 -0.04 2.03 2.05 1xjhA9 MET 1 HG2 -0.01 0.03 0.02 -0.04 2.63 2.63 1xjhA9 MET 1 HG3 0.00 -0.01 0.00 -0.04 2.56 2.51 1xjhA9 MET 1 HE3 -0.04 0.04 -0.04 -0.04 2.10 2.02 1xjhA9 ASP 2 H 0.01 0.07 0.11 -0.55 8.40 8.03 1xjhA9 ASP 2 HA 0.01 0.20 0.74 -0.75 4.63 4.83 1xjhA9 ASP 2 HB2 0.01 0.00 0.16 -0.04 2.71 2.84 1xjhA9 ASP 2 HB3 0.01 0.06 -0.13 -0.04 2.70 2.60 1xjhA9 VAL 3 H 0.01 0.22 0.08 -0.55 8.24 8.00 1xjhA9 VAL 3 HA 0.03 0.13 0.63 -0.75 4.13 4.17 1xjhA9 VAL 3 HB 0.04 0.09 -0.12 -0.04 2.12 2.09 1xjhA9 VAL 3 HG13 0.01 -0.01 0.01 -0.04 0.97 0.94 1xjhA9 VAL 3 HG23 0.08 -0.02 0.09 -0.04 0.95 1.05 1xjhA9 GLU 4 H 0.05 0.18 0.10 -0.55 8.60 8.39 1xjhA9 GLU 4 HA 0.03 0.19 0.70 -0.75 4.29 4.45 1xjhA9 GLU 4 HB2 0.05 0.00 0.10 -0.04 2.09 2.20 1xjhA9 GLU 4 HB3 0.04 0.03 0.18 -0.04 1.99 2.20 1xjhA9 GLU 4 HG2 0.02 0.06 -0.10 -0.04 2.34 2.28 1xjhA9 GLU 4 HG3 0.02 -0.05 -0.17 -0.04 2.34 2.11 1xjhA9 PHE 5 H 0.09 0.17 -0.34 -0.55 8.34 7.71 1xjhA9 PHE 5 HA -0.03 0.13 0.59 -0.75 4.62 4.55 1xjhA9 PHE 5 HB2 -0.03 0.09 -0.14 -0.04 3.15 3.04 1xjhA9 PHE 5 HB3 -0.04 -0.06 -0.03 -0.04 3.06 2.89 1xjhA9 PHE 5 HD2 -0.06 0.00 -0.11 -0.04 7.28 7.07 1xjhA9 PHE 5 HE2 -0.06 -0.04 -0.06 -0.04 7.38 7.17 1xjhA9 PHE 5 HZ -0.03 -0.02 -0.05 -0.04 7.32 7.17 1xjhA9 LYS 6 H -0.97 0.34 0.15 -0.55 8.42 7.38 1xjhA9 LYS 6 HA -0.46 0.08 0.40 -0.75 4.32 3.58 1xjhA9 LYS 6 HB2 -0.19 0.08 -0.31 -0.04 1.87 1.41 1xjhA9 LYS 6 HB3 -0.21 0.09 -0.05 -0.04 1.79 1.58 1xjhA9 LYS 6 HG2 -0.14 0.03 0.04 -0.04 1.46 1.34 1xjhA9 LYS 6 HG3 -0.37 -0.25 0.12 -0.04 1.46 0.91 1xjhA9 LYS 6 HD2 -0.44 -0.02 0.15 -0.04 1.69 1.34 1xjhA9 LYS 6 HD3 -0.20 0.11 0.14 -0.04 1.68 1.69 1xjhA9 LYS 6 HE2 -0.19 -0.02 0.07 -0.04 2.99 2.81 1xjhA9 LYS 6 HE3 -1.12 -0.09 0.09 -0.04 2.99 1.83 1xjhA9 CYS 7 H -0.32 0.11 0.07 -0.55 8.50 7.81 1xjhA9 CYS 7 HA -0.14 0.00 0.34 -0.75 4.58 4.04 1xjhA9 CYS 7 HB2 0.02 0.08 0.04 -0.04 2.97 3.07 1xjhA9 CYS 7 HB3 0.13 0.02 -0.13 -0.04 2.97 2.94 1xjhA9 THR 8 H -0.03 0.04 0.16 -0.55 8.28 7.90 1xjhA9 THR 8 HA -0.07 0.23 0.56 -0.75 4.39 4.35 1xjhA9 THR 8 HB -0.01 0.07 0.14 -0.04 4.32 4.48 1xjhA9 THR 8 HG23 0.00 0.02 0.06 -0.04 1.22 1.26 1xjhA9 CYS 9 H 0.00 -0.15 -0.21 -0.55 8.50 7.59 1xjhA9 CYS 9 HA -0.04 0.28 0.81 -0.75 4.58 4.88 1xjhA9 CYS 9 HB2 -0.12 0.06 0.07 -0.04 2.97 2.94 1xjhA9 CYS 9 HB3 -0.08 0.10 -0.04 -0.04 2.97 2.91 1xjhA9 SER 10 H -0.00 0.10 0.15 -0.55 8.46 8.16 1xjhA9 SER 10 HA 0.01 0.22 0.52 -0.75 4.49 4.49 1xjhA9 SER 10 HB2 -0.03 0.31 -0.14 -0.04 3.95 4.04 1xjhA9 SER 10 HB3 -0.05 -0.07 -0.06 -0.04 3.93 3.70 1xjhA9 ARG 11 H -0.10 0.32 0.15 -0.55 8.46 8.27 1xjhA9 ARG 11 HA -0.85 0.06 0.41 -0.75 4.34 3.21 1xjhA9 ARG 11 HB2 -0.54 0.07 0.15 -0.04 1.90 1.55 1xjhA9 ARG 11 HB3 -0.22 0.05 0.08 -0.04 1.80 1.66 1xjhA9 ARG 11 HG2 -0.15 -0.02 -0.08 -0.04 1.67 1.38 1xjhA9 ARG 11 HG3 -1.25 -0.01 0.05 -0.04 1.67 0.43 1xjhA9 ARG 11 HD2 -0.30 0.03 0.05 -0.04 3.22 2.95 1xjhA9 ARG 11 HD3 -0.18 0.02 0.01 -0.04 3.22 3.03 1xjhA9 GLU 12 H -0.08 0.09 -0.30 -0.55 8.60 7.77 1xjhA9 GLU 12 HA -0.02 0.11 0.34 -0.75 4.29 3.96 1xjhA9 GLU 12 HB2 -0.04 0.04 0.05 -0.04 2.09 2.11 1xjhA9 GLU 12 HB3 -0.04 -0.00 -0.02 -0.04 1.99 1.89 1xjhA9 GLU 12 HG2 -0.02 0.01 -0.12 -0.04 2.34 2.16 1xjhA9 GLU 12 HG3 -0.02 0.03 0.02 -0.04 2.34 2.32 1xjhA9 ARG 13 H -0.03 0.29 -0.29 -0.55 8.46 7.88 1xjhA9 ARG 13 HA 0.05 0.15 0.48 -0.75 4.34 4.26 1xjhA9 ARG 13 HB2 0.05 0.02 0.18 -0.04 1.90 2.12 1xjhA9 ARG 13 HB3 0.15 -0.02 0.06 -0.04 1.80 1.95 1xjhA9 ARG 13 HG2 -0.12 -0.04 0.05 -0.04 1.67 1.52 1xjhA9 ARG 13 HG3 -0.37 -0.01 0.05 -0.04 1.67 1.30 1xjhA9 ARG 13 HD2 -0.32 0.03 0.01 -0.04 3.22 2.89 1xjhA9 ARG 13 HD3 -0.09 0.01 -0.09 -0.04 3.22 3.01 1xjhA9 CYS 14 H 0.07 0.22 -0.10 -0.55 8.50 8.14 1xjhA9 CYS 14 HA 0.10 0.01 0.38 -0.75 4.58 4.32 1xjhA9 CYS 14 HB2 0.28 -0.10 0.05 -0.04 2.97 3.16 1xjhA9 CYS 14 HB3 0.19 0.16 0.07 -0.04 2.97 3.35 1xjhA9 ALA 15 H -0.00 0.53 -0.18 -0.55 8.40 8.20 1xjhA9 ALA 15 HA -0.67 0.02 0.35 -0.75 4.34 3.28 1xjhA9 ALA 15 HB3 -0.05 0.04 0.04 -0.04 1.41 1.40 1xjhA9 ASP 16 H -0.04 0.44 -0.20 -0.55 8.40 8.05 1xjhA9 ASP 16 HA -0.05 0.04 0.43 -0.75 4.63 4.30 1xjhA9 ASP 16 HB2 -0.00 0.04 0.13 -0.04 2.71 2.84 1xjhA9 ASP 16 HB3 0.04 0.07 0.16 -0.04 2.70 2.93 1xjhA9 ALA 17 H -0.03 0.32 -0.26 -0.55 8.40 7.88 1xjhA9 ALA 17 HA -0.05 0.06 0.47 -0.75 4.34 4.07 1xjhA9 ALA 17 HB3 -0.04 0.01 0.15 -0.04 1.41 1.49 1xjhA9 LEU 18 H -0.18 0.43 -0.16 -0.55 8.37 7.91 1xjhA9 LEU 18 HA -0.14 0.01 0.40 -0.75 4.35 3.87 1xjhA9 LEU 18 HB2 -0.34 -0.06 0.01 -0.04 1.64 1.21 1xjhA9 LEU 18 HB3 -0.45 0.11 0.17 -0.04 1.64 1.43 1xjhA9 LEU 18 HG -0.24 0.07 -0.27 -0.04 1.64 1.17 1xjhA9 LEU 18 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.68 1xjhA9 LEU 18 HD23 -0.63 -0.03 -0.11 -0.04 0.89 0.08 1xjhA9 LYS 19 H -0.14 0.45 -0.18 -0.55 8.42 8.00 1xjhA9 LYS 19 HA -0.08 -0.01 0.29 -0.75 4.32 3.77 1xjhA9 LYS 19 HB2 -0.09 0.05 0.13 -0.04 1.87 1.92 1xjhA9 LYS 19 HB3 -0.06 0.17 0.07 -0.04 1.79 1.92 1xjhA9 LYS 19 HG2 -0.05 -0.02 0.03 -0.04 1.46 1.38 1xjhA9 LYS 19 HG3 -0.05 -0.05 -0.01 -0.04 1.46 1.31 1xjhA9 LYS 19 HD2 -0.03 -0.09 -0.03 -0.04 1.69 1.50 1xjhA9 LYS 19 HD3 -0.03 0.08 -0.20 -0.04 1.68 1.49 1xjhA9 LYS 19 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.88 1xjhA9 LYS 19 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1xjhA9 THR 20 H -0.06 0.29 -0.65 -0.55 8.28 7.30 1xjhA9 THR 20 HA -0.03 -0.00 0.42 -0.75 4.39 4.02 1xjhA9 THR 20 HB -0.03 -0.09 0.09 -0.04 4.32 4.25 1xjhA9 THR 20 HG23 -0.04 0.00 0.07 -0.04 1.22 1.21 1xjhA9 LEU 21 H -0.05 0.44 -0.21 -0.55 8.37 8.00 1xjhA9 LEU 21 HA -0.02 0.03 0.47 -0.75 4.35 4.07 1xjhA9 LEU 21 HB2 -0.04 0.07 0.05 -0.04 1.64 1.68 1xjhA9 LEU 21 HB3 -0.02 -0.08 0.03 -0.04 1.64 1.53 1xjhA9 LEU 21 HG -0.05 0.11 0.11 -0.04 1.64 1.76 1xjhA9 LEU 21 HD13 -0.03 -0.03 0.00 -0.04 0.93 0.83 1xjhA9 LEU 21 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1xjhA9 PRO 22 HA -0.01 0.13 0.41 -0.51 4.44 4.45 1xjhA9 PRO 22 HB2 -0.01 -0.23 0.07 -0.04 2.28 2.07 1xjhA9 PRO 22 HB3 -0.01 0.06 0.13 -0.04 2.02 2.15 1xjhA9 PRO 22 HG2 -0.01 0.03 0.10 -0.04 2.03 2.12 1xjhA9 PRO 22 HG3 -0.01 0.12 0.12 -0.04 2.03 2.22 1xjhA9 PRO 22 HD2 -0.01 0.03 0.20 -0.04 3.68 3.86 1xjhA9 PRO 22 HD3 -0.01 0.22 0.25 -0.04 3.65 4.07 1xjhA9 ASP 23 H -0.01 0.21 0.19 -0.55 8.40 8.24 1xjhA9 ASP 23 HA -0.02 0.14 0.36 -0.75 4.63 4.36 1xjhA9 ASP 23 HB2 -0.01 0.12 0.16 -0.04 2.71 2.93 1xjhA9 ASP 23 HB3 -0.01 -0.06 0.16 -0.04 2.70 2.74 1xjhA9 GLU 24 H -0.01 0.11 -0.11 -0.55 8.60 8.05 1xjhA9 GLU 24 HA -0.00 0.10 0.40 -0.75 4.29 4.03 1xjhA9 GLU 24 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.07 1xjhA9 GLU 24 HB3 -0.00 0.06 0.01 -0.04 1.99 2.01 1xjhA9 GLU 24 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 1xjhA9 GLU 24 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.29 1xjhA9 GLU 25 H -0.01 0.09 -0.37 -0.55 8.60 7.77 1xjhA9 GLU 25 HA -0.00 0.08 0.45 -0.75 4.29 4.06 1xjhA9 GLU 25 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.08 1xjhA9 GLU 25 HB3 -0.01 0.14 0.09 -0.04 1.99 2.17 1xjhA9 GLU 25 HG2 -0.00 0.01 -0.14 -0.04 2.34 2.17 1xjhA9 GLU 25 HG3 0.00 -0.01 0.04 -0.04 2.34 2.32 1xjhA9 VAL 26 H -0.01 0.61 -0.13 -0.55 8.24 8.16 1xjhA9 VAL 26 HA -0.01 0.01 0.34 -0.75 4.13 3.72 1xjhA9 VAL 26 HB -0.02 0.10 0.08 -0.04 2.12 2.24 1xjhA9 VAL 26 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 1xjhA9 VAL 26 HG23 -0.03 0.03 -0.13 -0.04 0.95 0.78 1xjhA9 ASP 27 H -0.00 0.58 -0.16 -0.55 8.40 8.27 1xjhA9 ASP 27 HA 0.00 -0.03 0.35 -0.75 4.63 4.21 1xjhA9 ASP 27 HB2 -0.00 0.09 0.10 -0.04 2.71 2.86 1xjhA9 ASP 27 HB3 -0.00 0.07 0.09 -0.04 2.70 2.81 1xjhA9 SER 28 H 0.00 0.40 -0.38 -0.55 8.46 7.94 1xjhA9 SER 28 HA 0.00 0.01 0.37 -0.75 4.49 4.13 1xjhA9 SER 28 HB2 0.00 0.14 0.16 -0.04 3.95 4.21 1xjhA9 SER 28 HB3 0.00 -0.05 0.02 -0.04 3.93 3.87 1xjhA9 ILE 29 H 0.01 0.43 -0.19 -0.55 8.25 7.95 1xjhA9 ILE 29 HA 0.01 0.06 0.49 -0.75 4.18 3.99 1xjhA9 ILE 29 HB 0.02 0.07 0.08 -0.04 1.89 2.01 1xjhA9 ILE 29 HG12 0.01 0.26 0.09 -0.04 1.49 1.82 1xjhA9 ILE 29 HG13 0.02 -0.04 0.02 -0.04 1.21 1.16 1xjhA9 ILE 29 HG23 0.02 -0.01 0.03 -0.04 0.93 0.94 1xjhA9 ILE 29 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 1xjhA9 LEU 30 H 0.01 0.43 -0.17 -0.55 8.37 8.10 1xjhA9 LEU 30 HA 0.02 -0.13 0.38 -0.75 4.35 3.87 1xjhA9 LEU 30 HB2 0.01 0.19 0.12 -0.04 1.64 1.92 1xjhA9 LEU 30 HB3 0.02 -0.05 0.03 -0.04 1.64 1.60 1xjhA9 LEU 30 HG 0.02 0.20 -0.06 -0.04 1.64 1.76 1xjhA9 LEU 30 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 1xjhA9 LEU 30 HD23 0.04 -0.04 -0.35 -0.04 0.89 0.50 1xjhA9 ALA 31 H 0.01 0.51 -0.23 -0.55 8.40 8.14 1xjhA9 ALA 31 HA 0.01 0.01 0.41 -0.75 4.34 4.02 1xjhA9 ALA 31 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1xjhA9 GLU 32 H 0.01 0.20 -0.56 -0.55 8.60 7.70 1xjhA9 GLU 32 HA 0.01 0.14 0.85 -0.75 4.29 4.53 1xjhA9 GLU 32 HB2 0.01 0.07 -0.03 -0.04 2.09 2.10 1xjhA9 GLU 32 HB3 0.01 0.01 0.12 -0.04 1.99 2.09 1xjhA9 GLU 32 HG2 0.01 -0.04 0.01 -0.04 2.34 2.27 1xjhA9 GLU 32 HG3 0.01 -0.02 0.04 -0.04 2.34 2.32 1xjhA9 ASP 33 H 0.01 0.38 0.27 -0.55 8.40 8.51 1xjhA9 ASP 33 HA 0.01 0.16 0.80 -0.75 4.63 4.85 1xjhA9 ASP 33 HB2 0.01 0.01 -0.09 -0.04 2.71 2.59 1xjhA9 ASP 33 HB3 0.02 0.05 0.10 -0.04 2.70 2.83 1xjhA9 GLY 34 H 0.02 0.22 0.28 -0.55 8.43 8.40 1xjhA9 GLY 34 HA2 0.02 0.07 0.49 -0.51 4.01 4.08 1xjhA9 GLY 34 HA3 0.02 0.08 0.53 -0.51 4.01 4.12 1xjhA9 GLU 35 H 0.03 0.21 -0.42 -0.55 8.60 7.87 1xjhA9 GLU 35 HA 0.06 0.12 0.77 -0.75 4.29 4.49 1xjhA9 GLU 35 HB2 0.05 -0.01 0.07 -0.04 2.09 2.16 1xjhA9 GLU 35 HB3 0.03 0.00 -0.11 -0.04 1.99 1.87 1xjhA9 GLU 35 HG2 0.03 0.15 -0.11 -0.04 2.34 2.36 1xjhA9 GLU 35 HG3 0.03 -0.03 -0.20 -0.04 2.34 2.10 1xjhA9 ILE 36 H 0.11 0.64 0.33 -0.55 8.25 8.78 1xjhA9 ILE 36 HA 0.07 0.14 0.79 -0.75 4.18 4.43 1xjhA9 ILE 36 HB 0.13 -0.07 -0.01 -0.04 1.89 1.90 1xjhA9 ILE 36 HG12 0.04 0.08 -0.16 -0.04 1.49 1.40 1xjhA9 ILE 36 HG13 0.06 -0.12 -0.53 -0.04 1.21 0.58 1xjhA9 ILE 36 HG23 0.05 0.02 -0.14 -0.04 0.93 0.83 1xjhA9 ILE 36 HD13 0.02 0.02 -0.10 -0.04 0.88 0.78 1xjhA9 ASP 37 H 0.09 0.21 0.16 -0.55 8.40 8.31 1xjhA9 ASP 37 HA 0.17 0.19 0.94 -0.75 4.63 5.17 1xjhA9 ASP 37 HB2 0.07 0.00 0.15 -0.04 2.71 2.89 1xjhA9 ASP 37 HB3 0.09 0.03 0.00 -0.04 2.70 2.78 1xjhA9 MET 38 H 0.29 0.64 0.37 -0.55 8.47 9.23 1xjhA9 MET 38 HA 0.08 0.16 0.73 -0.75 4.52 4.73 1xjhA9 MET 38 HB2 0.05 0.04 -0.22 -0.04 2.15 1.97 1xjhA9 MET 38 HB3 0.24 -0.05 -0.10 -0.04 2.03 2.07 1xjhA9 MET 38 HG2 -0.13 -0.00 -0.08 -0.04 2.63 2.39 1xjhA9 MET 38 HG3 -0.05 0.04 -0.11 -0.04 2.56 2.40 1xjhA9 MET 38 HE3 -0.24 0.06 -0.13 -0.04 2.10 1.74 1xjhA9 HIS 39 H -0.27 0.23 0.11 -0.55 8.41 7.94 1xjhA9 HIS 39 HA 0.20 0.23 0.77 -0.75 4.63 5.07 1xjhA9 HIS 39 HB2 0.11 0.10 -0.21 -0.04 3.26 3.22 1xjhA9 HIS 39 HB3 0.13 0.00 -0.16 -0.04 3.20 3.13 1xjhA9 HIS 39 HD2 0.06 0.05 -0.34 -0.04 6.97 6.70 1xjhA9 HIS 39 HE1 0.03 0.02 -0.02 -0.04 7.75 7.75 1xjhA9 CYS 40 H 0.26 0.70 0.07 -0.55 8.50 8.99 1xjhA9 CYS 40 HA 0.20 0.02 0.41 -0.75 4.58 4.46 1xjhA9 CYS 40 HB2 0.28 0.15 0.14 -0.04 2.97 3.50 1xjhA9 CYS 40 HB3 0.19 -0.16 0.19 -0.04 2.97 3.15 1xjhA9 ASP 41 H 0.12 0.17 0.15 -0.55 8.40 8.29 1xjhA9 ASP 41 HA 0.03 0.18 0.40 -0.75 4.63 4.49 1xjhA9 ASP 41 HB2 -0.07 0.06 0.15 -0.04 2.71 2.81 1xjhA9 ASP 41 HB3 -0.27 -0.04 0.06 -0.04 2.70 2.40 1xjhA9 TYR 42 H 0.27 -0.17 -0.36 -0.55 8.29 7.47 1xjhA9 TYR 42 HA 0.04 0.26 0.67 -0.75 4.56 4.77 1xjhA9 TYR 42 HB2 0.05 -0.17 0.04 -0.04 3.06 2.93 1xjhA9 TYR 42 HB3 0.03 0.09 -0.01 -0.04 2.98 3.05 1xjhA9 TYR 42 HD2 0.03 -0.06 -0.01 -0.04 7.15 7.06 1xjhA9 TYR 42 HE2 0.01 0.05 -0.02 -0.04 6.85 6.85 1xjhA9 CYS 43 H 0.21 -0.15 -0.02 -0.55 8.50 7.99 1xjhA9 CYS 43 HA 0.11 0.30 0.76 -0.75 4.58 4.99 1xjhA9 CYS 43 HB2 0.11 -0.12 0.09 -0.04 2.97 3.01 1xjhA9 CYS 43 HB3 0.08 0.11 0.13 -0.04 2.97 3.25 1xjhA9 GLY 44 H 0.15 0.33 0.03 -0.55 8.43 8.40 1xjhA9 GLY 44 HA2 0.14 0.13 0.25 -0.51 4.01 4.02 1xjhA9 GLY 44 HA3 0.06 0.14 0.43 -0.51 4.01 4.13 1xjhA9 ASN 45 H 0.10 -0.10 -0.56 -0.55 8.53 7.43 1xjhA9 ASN 45 HA -0.03 0.13 0.41 -0.75 4.76 4.52 1xjhA9 ASN 45 HB2 -0.02 0.11 -0.04 -0.04 2.88 2.89 1xjhA9 ASN 45 HB3 -0.00 -0.20 0.07 -0.04 2.79 2.61 1xjhA9 ASN 45 HD21 -0.50 -0.15 -0.29 -0.04 7.03 6.05 1xjhA9 ASN 45 HD22 -0.97 0.15 -0.06 -0.04 7.74 6.82 1xjhA9 HIS 46 H -0.42 0.14 0.20 -0.55 8.41 7.78 1xjhA9 HIS 46 HA 0.16 0.22 0.77 -0.75 4.63 5.02 1xjhA9 HIS 46 HB2 0.07 0.04 0.01 -0.04 3.26 3.35 1xjhA9 HIS 46 HB3 0.09 0.04 0.04 -0.04 3.20 3.32 1xjhA9 HIS 46 HD2 -0.04 -0.01 -0.20 -0.04 6.97 6.68 1xjhA9 HIS 46 HE1 0.02 0.02 0.01 -0.04 7.75 7.75 1xjhA9 TYR 47 H 0.32 0.75 0.45 -0.55 8.29 9.26 1xjhA9 TYR 47 HA -0.02 0.09 0.71 -0.75 4.56 4.59 1xjhA9 TYR 47 HB2 0.15 -0.01 -0.03 -0.04 3.06 3.13 1xjhA9 TYR 47 HB3 -0.48 0.06 -0.01 -0.04 2.98 2.50 1xjhA9 TYR 47 HD2 -0.02 0.03 -0.03 -0.04 7.15 7.09 1xjhA9 TYR 47 HE2 -0.02 -0.03 -0.06 -0.04 6.85 6.69 1xjhA9 LEU 48 H -0.07 0.18 0.21 -0.55 8.37 8.14 1xjhA9 LEU 48 HA 0.06 0.29 1.11 -0.75 4.35 5.05 1xjhA9 LEU 48 HB2 0.02 0.05 0.03 -0.04 1.64 1.70 1xjhA9 LEU 48 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.57 1xjhA9 LEU 48 HG -0.05 -0.01 -0.16 -0.04 1.64 1.37 1xjhA9 LEU 48 HD13 0.00 0.02 -0.05 -0.04 0.93 0.86 1xjhA9 LEU 48 HD23 -0.03 -0.01 0.09 -0.04 0.89 0.90 1xjhA9 PHE 49 H 0.17 0.70 0.38 -0.55 8.34 9.03 1xjhA9 PHE 49 HA 0.02 0.08 0.88 -0.75 4.62 4.84 1xjhA9 PHE 49 HB2 0.01 0.06 0.05 -0.04 3.15 3.23 1xjhA9 PHE 49 HB3 0.00 -0.04 0.03 -0.04 3.06 3.01 1xjhA9 PHE 49 HD2 0.01 0.04 -0.12 -0.04 7.28 7.17 1xjhA9 PHE 49 HE2 -0.02 -0.00 -0.18 -0.04 7.38 7.14 1xjhA9 PHE 49 HZ -0.18 -0.06 -0.16 -0.04 7.32 6.88 1xjhA9 ASN 50 H 0.13 0.07 0.22 -0.55 8.53 8.41 1xjhA9 ASN 50 HA 0.06 0.40 0.95 -0.75 4.76 5.41 1xjhA9 ASN 50 HB2 0.04 -0.15 0.10 -0.04 2.88 2.83 1xjhA9 ASN 50 HB3 0.03 0.08 0.20 -0.04 2.79 3.06 1xjhA9 ASN 50 HD21 0.01 -0.09 0.05 -0.04 7.03 6.96 1xjhA9 ASN 50 HD22 -0.02 0.10 -0.08 -0.04 7.74 7.70 1xjhA9 ALA 51 H 0.03 0.42 0.25 -0.55 8.40 8.57 1xjhA9 ALA 51 HA 0.03 0.07 0.36 -0.75 4.34 4.05 1xjhA9 ALA 51 HB3 0.02 0.05 0.14 -0.04 1.41 1.58 1xjhA9 MET 52 H 0.03 0.09 -0.19 -0.55 8.47 7.85 1xjhA9 MET 52 HA 0.02 0.13 0.43 -0.75 4.52 4.35 1xjhA9 MET 52 HB2 0.02 -0.04 0.05 -0.04 2.15 2.14 1xjhA9 MET 52 HB3 0.02 0.07 0.01 -0.04 2.03 2.09 1xjhA9 MET 52 HG2 0.02 -0.05 0.05 -0.04 2.63 2.60 1xjhA9 MET 52 HG3 0.01 0.06 0.02 -0.04 2.56 2.61 1xjhA9 MET 52 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 1xjhA9 ASP 53 H 0.06 0.10 -0.24 -0.55 8.40 7.78 1xjhA9 ASP 53 HA 0.06 0.09 0.46 -0.75 4.63 4.50 1xjhA9 ASP 53 HB2 0.19 0.06 0.23 -0.04 2.71 3.15 1xjhA9 ASP 53 HB3 0.28 0.04 0.05 -0.04 2.70 3.02 1xjhA9 ILE 54 H 0.06 0.50 -0.06 -0.55 8.25 8.19 1xjhA9 ILE 54 HA -0.02 0.02 0.36 -0.75 4.18 3.78 1xjhA9 ILE 54 HB 0.02 0.07 0.06 -0.04 1.89 2.00 1xjhA9 ILE 54 HG12 0.00 0.03 -0.14 -0.04 1.49 1.34 1xjhA9 ILE 54 HG13 -0.04 0.01 -0.08 -0.04 1.21 1.06 1xjhA9 ILE 54 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 1xjhA9 ILE 54 HD13 0.06 -0.01 -0.19 -0.04 0.88 0.70 1xjhA9 ALA 55 H 0.02 0.44 -0.26 -0.55 8.40 8.05 1xjhA9 ALA 55 HA 0.00 0.03 0.37 -0.75 4.34 3.99 1xjhA9 ALA 55 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1xjhA9 GLU 56 H 0.01 0.36 -0.27 -0.55 8.60 8.15 1xjhA9 GLU 56 HA 0.00 0.08 0.47 -0.75 4.29 4.09 1xjhA9 GLU 56 HB2 0.02 0.06 0.19 -0.04 2.09 2.31 1xjhA9 GLU 56 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.91 1xjhA9 GLU 56 HG2 0.01 0.09 0.05 -0.04 2.34 2.45 1xjhA9 GLU 56 HG3 0.01 -0.07 0.01 -0.04 2.34 2.25 1xjhA9 ILE 57 H -0.01 0.58 -0.04 -0.55 8.25 8.24 1xjhA9 ILE 57 HA -0.02 -0.02 0.38 -0.75 4.18 3.77 1xjhA9 ILE 57 HB -0.05 0.10 0.17 -0.04 1.89 2.07 1xjhA9 ILE 57 HG12 -0.06 -0.07 -0.03 -0.04 1.49 1.28 1xjhA9 ILE 57 HG13 -0.02 0.06 0.03 -0.04 1.21 1.25 1xjhA9 ILE 57 HG23 -0.08 0.00 -0.09 -0.04 0.93 0.72 1xjhA9 ILE 57 HD13 -0.16 -0.02 -0.15 -0.04 0.88 0.51 1xjhA9 ARG 58 H -0.02 0.58 -0.18 -0.55 8.46 8.29 1xjhA9 ARG 58 HA -0.02 0.02 0.42 -0.75 4.34 4.00 1xjhA9 ARG 58 HB2 -0.01 0.11 0.09 -0.04 1.90 2.05 1xjhA9 ARG 58 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.80 1xjhA9 ARG 58 HG2 -0.02 -0.02 0.02 -0.04 1.67 1.60 1xjhA9 ARG 58 HG3 -0.02 0.08 0.04 -0.04 1.67 1.72 1xjhA9 ARG 58 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.14 1xjhA9 ARG 58 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.09 1xjhA9 ASN 59 H -0.01 0.26 -0.65 -0.55 8.53 7.59 1xjhA9 ASN 59 HA -0.01 0.13 0.73 -0.75 4.76 4.86 1xjhA9 ASN 59 HB2 -0.00 0.08 0.15 -0.04 2.88 3.07 1xjhA9 ASN 59 HB3 -0.00 -0.07 0.17 -0.04 2.79 2.85 1xjhA9 ASN 59 HD21 -0.00 0.58 0.06 -0.04 7.03 7.63 1xjhA9 ASN 59 HD22 -0.00 -0.11 -0.05 -0.04 7.74 7.54 1xjhA9 ASN 60 H -0.01 0.17 -0.17 -0.55 8.53 7.97 1xjhA9 ASN 60 HA -0.01 0.10 0.80 -0.75 4.76 4.90 1xjhA9 ASN 60 HB2 -0.01 0.03 -0.07 -0.04 2.88 2.79 1xjhA9 ASN 60 HB3 -0.01 -0.02 0.12 -0.04 2.79 2.83 1xjhA9 ASN 60 HD21 -0.01 0.06 0.04 -0.04 7.03 7.08 1xjhA9 ASN 60 HD22 -0.01 -0.07 0.00 -0.04 7.74 7.62 1xjhA9 ALA 61 H -0.02 0.50 0.24 -0.55 8.40 8.58 1xjhA9 ALA 61 HA -0.01 -0.01 0.49 -0.75 4.34 4.04 1xjhA9 ALA 61 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.41 1xjhA9 SER 62 H -0.01 0.04 0.06 -0.55 8.46 8.00 1xjhA9 SER 62 HA -0.01 0.18 0.39 -0.75 4.49 4.29 1xjhA9 SER 62 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.92 1xjhA9 SER 62 HB3 -0.01 0.17 -0.20 -0.04 3.93 3.85