============================================================================= 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 -4.427 -36.535 14.622 -99.200 -91.000 HIS 39 0.900 2.886 -44.989 17.882 -99.200 -91.000 TYR 42 0.840 11.671 -41.990 15.816 -99.200 -91.000 HIS 46 0.900 -2.780 -42.207 11.864 -99.200 -91.000 TYR 47 0.840 3.599 -39.572 9.139 -99.200 -91.000 PHE 49 1.000 4.700 -45.447 5.689 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xjhA6 MET 1 HA -0.00 -0.05 0.19 -0.75 4.52 3.90 1xjhA6 MET 1 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 1xjhA6 MET 1 HB3 0.00 -0.01 0.04 -0.04 2.03 2.02 1xjhA6 MET 1 HG2 0.00 -0.01 -0.01 -0.04 2.63 2.57 1xjhA6 MET 1 HG3 0.00 -0.01 -0.24 -0.04 2.56 2.27 1xjhA6 MET 1 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.02 1xjhA6 ASP 2 H -0.00 0.19 0.12 -0.55 8.40 8.16 1xjhA6 ASP 2 HA -0.00 0.12 0.71 -0.75 4.63 4.70 1xjhA6 ASP 2 HB2 -0.01 0.09 -0.14 -0.04 2.71 2.62 1xjhA6 ASP 2 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.63 1xjhA6 VAL 3 H -0.01 0.29 0.18 -0.55 8.24 8.15 1xjhA6 VAL 3 HA -0.01 0.10 0.58 -0.75 4.13 4.04 1xjhA6 VAL 3 HB 0.01 0.10 -0.20 -0.04 2.12 1.98 1xjhA6 VAL 3 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.82 1xjhA6 VAL 3 HG23 0.02 -0.00 -0.03 -0.04 0.95 0.90 1xjhA6 GLU 4 H -0.02 0.26 0.13 -0.55 8.60 8.42 1xjhA6 GLU 4 HA -0.13 0.07 0.68 -0.75 4.29 4.16 1xjhA6 GLU 4 HB2 -0.12 0.04 -0.18 -0.04 2.09 1.79 1xjhA6 GLU 4 HB3 -0.12 -0.01 0.01 -0.04 1.99 1.83 1xjhA6 GLU 4 HG2 -0.44 0.22 -0.06 -0.04 2.34 2.02 1xjhA6 GLU 4 HG3 -0.37 -0.02 0.10 -0.04 2.34 2.00 1xjhA6 PHE 5 H -0.32 0.11 0.12 -0.55 8.34 7.70 1xjhA6 PHE 5 HA -0.00 0.09 0.55 -0.75 4.62 4.51 1xjhA6 PHE 5 HB2 0.00 0.04 0.04 -0.04 3.15 3.19 1xjhA6 PHE 5 HB3 0.01 0.02 0.08 -0.04 3.06 3.13 1xjhA6 PHE 5 HD2 0.00 -0.00 -0.13 -0.04 7.28 7.10 1xjhA6 PHE 5 HE2 0.07 -0.01 -0.00 -0.04 7.38 7.39 1xjhA6 PHE 5 HZ 0.12 0.01 -0.01 -0.04 7.32 7.40 1xjhA6 LYS 6 H 0.16 0.23 0.20 -0.55 8.42 8.45 1xjhA6 LYS 6 HA 0.03 0.08 0.76 -0.75 4.32 4.44 1xjhA6 LYS 6 HB2 0.03 0.02 -0.01 -0.04 1.87 1.86 1xjhA6 LYS 6 HB3 0.03 0.14 -0.04 -0.04 1.79 1.88 1xjhA6 LYS 6 HG2 -0.00 0.02 0.01 -0.04 1.46 1.45 1xjhA6 LYS 6 HG3 -0.01 -0.10 0.11 -0.04 1.46 1.41 1xjhA6 LYS 6 HD2 -0.09 0.19 -0.12 -0.04 1.69 1.62 1xjhA6 LYS 6 HD3 -0.04 0.04 -0.16 -0.04 1.68 1.49 1xjhA6 LYS 6 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1xjhA6 LYS 6 HE3 -0.05 -0.05 0.01 -0.04 2.99 2.86 1xjhA6 CYS 7 H 0.04 0.12 0.12 -0.55 8.50 8.23 1xjhA6 CYS 7 HA 0.07 0.03 0.44 -0.75 4.58 4.37 1xjhA6 CYS 7 HB2 0.08 0.05 0.07 -0.04 2.97 3.13 1xjhA6 CYS 7 HB3 0.14 0.11 -0.20 -0.04 2.97 2.98 1xjhA6 THR 8 H 0.07 0.04 0.14 -0.55 8.28 7.98 1xjhA6 THR 8 HA 0.04 0.22 0.68 -0.75 4.39 4.57 1xjhA6 THR 8 HB 0.03 0.05 0.14 -0.04 4.32 4.50 1xjhA6 THR 8 HG23 0.04 0.02 0.02 -0.04 1.22 1.26 1xjhA6 CYS 9 H 0.08 -0.15 -0.20 -0.55 8.50 7.68 1xjhA6 CYS 9 HA 0.01 0.26 0.71 -0.75 4.58 4.82 1xjhA6 CYS 9 HB2 -0.03 0.02 0.13 -0.04 2.97 3.05 1xjhA6 CYS 9 HB3 0.00 0.13 -0.09 -0.04 2.97 2.97 1xjhA6 SER 10 H 0.03 0.17 0.16 -0.55 8.46 8.28 1xjhA6 SER 10 HA 0.08 0.18 0.53 -0.75 4.49 4.52 1xjhA6 SER 10 HB2 -0.03 -0.01 -0.07 -0.04 3.95 3.79 1xjhA6 SER 10 HB3 -0.04 -0.12 0.07 -0.04 3.93 3.79 1xjhA6 ARG 11 H -0.16 0.29 0.15 -0.55 8.46 8.19 1xjhA6 ARG 11 HA -1.37 0.06 0.34 -0.75 4.34 2.62 1xjhA6 ARG 11 HB2 -0.41 0.07 0.15 -0.04 1.90 1.67 1xjhA6 ARG 11 HB3 -0.22 0.04 0.08 -0.04 1.80 1.66 1xjhA6 ARG 11 HG2 -0.19 -0.02 -0.12 -0.04 1.67 1.30 1xjhA6 ARG 11 HG3 -0.71 0.00 0.03 -0.04 1.67 0.95 1xjhA6 ARG 11 HD2 -0.18 0.03 0.03 -0.04 3.22 3.06 1xjhA6 ARG 11 HD3 -0.15 0.02 -0.01 -0.04 3.22 3.04 1xjhA6 GLU 12 H -0.12 0.11 -0.26 -0.55 8.60 7.78 1xjhA6 GLU 12 HA -0.03 0.11 0.33 -0.75 4.29 3.94 1xjhA6 GLU 12 HB2 -0.05 0.03 0.07 -0.04 2.09 2.10 1xjhA6 GLU 12 HB3 -0.06 -0.01 0.01 -0.04 1.99 1.89 1xjhA6 GLU 12 HG2 -0.04 0.02 -0.13 -0.04 2.34 2.15 1xjhA6 GLU 12 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 1xjhA6 ARG 13 H -0.08 0.26 -0.24 -0.55 8.46 7.85 1xjhA6 ARG 13 HA -0.06 0.14 0.47 -0.75 4.34 4.13 1xjhA6 ARG 13 HB2 -0.03 0.01 0.13 -0.04 1.90 1.97 1xjhA6 ARG 13 HB3 -0.35 0.03 0.04 -0.04 1.80 1.48 1xjhA6 ARG 13 HG2 -0.24 0.08 0.01 -0.04 1.67 1.47 1xjhA6 ARG 13 HG3 -0.13 -0.06 0.06 -0.04 1.67 1.50 1xjhA6 ARG 13 HD2 -0.20 0.06 0.01 -0.04 3.22 3.04 1xjhA6 ARG 13 HD3 -0.21 -0.10 0.04 -0.04 3.22 2.90 1xjhA6 CYS 14 H -0.01 0.19 -0.17 -0.55 8.50 7.96 1xjhA6 CYS 14 HA 0.15 0.06 0.39 -0.75 4.58 4.42 1xjhA6 CYS 14 HB2 0.16 -0.09 -0.01 -0.04 2.97 2.99 1xjhA6 CYS 14 HB3 0.04 0.12 0.04 -0.04 2.97 3.13 1xjhA6 ALA 15 H 0.06 0.56 -0.11 -0.55 8.40 8.36 1xjhA6 ALA 15 HA -0.33 0.01 0.39 -0.75 4.34 3.65 1xjhA6 ALA 15 HB3 0.11 0.03 0.04 -0.04 1.41 1.55 1xjhA6 ASP 16 H 0.00 0.50 -0.15 -0.55 8.40 8.20 1xjhA6 ASP 16 HA -0.01 0.05 0.39 -0.75 4.63 4.31 1xjhA6 ASP 16 HB2 -0.00 0.05 0.14 -0.04 2.71 2.86 1xjhA6 ASP 16 HB3 0.04 0.07 0.17 -0.04 2.70 2.93 1xjhA6 ALA 17 H 0.05 0.36 -0.26 -0.55 8.40 8.01 1xjhA6 ALA 17 HA 0.03 0.05 0.42 -0.75 4.34 4.08 1xjhA6 ALA 17 HB3 0.05 0.01 0.11 -0.04 1.41 1.55 1xjhA6 LEU 18 H -0.11 0.33 -0.26 -0.55 8.37 7.78 1xjhA6 LEU 18 HA -0.09 0.05 0.55 -0.75 4.35 4.10 1xjhA6 LEU 18 HB2 -0.28 -0.05 0.04 -0.04 1.64 1.32 1xjhA6 LEU 18 HB3 -0.41 0.08 0.18 -0.04 1.64 1.45 1xjhA6 LEU 18 HG -0.26 0.05 -0.27 -0.04 1.64 1.12 1xjhA6 LEU 18 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.71 1xjhA6 LEU 18 HD23 -0.85 -0.03 -0.09 -0.04 0.89 -0.11 1xjhA6 LYS 19 H -0.11 0.67 0.05 -0.55 8.42 8.48 1xjhA6 LYS 19 HA -0.07 0.00 0.32 -0.75 4.32 3.83 1xjhA6 LYS 19 HB2 -0.04 -0.05 0.00 -0.04 1.87 1.74 1xjhA6 LYS 19 HB3 -0.07 0.02 0.07 -0.04 1.79 1.76 1xjhA6 LYS 19 HG2 -0.03 0.13 0.06 -0.04 1.46 1.57 1xjhA6 LYS 19 HG3 -0.02 -0.01 -0.27 -0.04 1.46 1.12 1xjhA6 LYS 19 HD2 -0.02 -0.02 -0.18 -0.04 1.69 1.44 1xjhA6 LYS 19 HD3 -0.02 -0.10 -0.19 -0.04 1.68 1.33 1xjhA6 LYS 19 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.93 1xjhA6 LYS 19 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.90 1xjhA6 THR 20 H -0.03 0.27 -0.43 -0.55 8.28 7.54 1xjhA6 THR 20 HA -0.01 0.05 0.51 -0.75 4.39 4.18 1xjhA6 THR 20 HB -0.00 -0.08 0.08 -0.04 4.32 4.28 1xjhA6 THR 20 HG23 0.00 -0.02 0.02 -0.04 1.22 1.18 1xjhA6 LEU 21 H -0.03 0.28 -0.43 -0.55 8.37 7.65 1xjhA6 LEU 21 HA -0.01 0.04 0.50 -0.75 4.35 4.12 1xjhA6 LEU 21 HB2 -0.03 0.11 0.02 -0.04 1.64 1.71 1xjhA6 LEU 21 HB3 -0.02 -0.07 0.06 -0.04 1.64 1.57 1xjhA6 LEU 21 HG -0.03 0.18 0.14 -0.04 1.64 1.89 1xjhA6 LEU 21 HD13 -0.03 -0.03 0.04 -0.04 0.93 0.87 1xjhA6 LEU 21 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 1xjhA6 PRO 22 HA -0.01 0.09 0.42 -0.51 4.44 4.43 1xjhA6 PRO 22 HB2 -0.01 -0.15 0.13 -0.04 2.28 2.21 1xjhA6 PRO 22 HB3 -0.01 0.04 0.12 -0.04 2.02 2.14 1xjhA6 PRO 22 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 1xjhA6 PRO 22 HG3 -0.01 0.10 0.12 -0.04 2.03 2.20 1xjhA6 PRO 22 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 1xjhA6 PRO 22 HD3 -0.01 0.19 0.23 -0.04 3.65 4.03 1xjhA6 ASP 23 H -0.01 0.22 0.22 -0.55 8.40 8.28 1xjhA6 ASP 23 HA -0.01 0.15 0.35 -0.75 4.63 4.37 1xjhA6 ASP 23 HB2 -0.01 0.14 0.17 -0.04 2.71 2.97 1xjhA6 ASP 23 HB3 -0.01 -0.05 0.13 -0.04 2.70 2.73 1xjhA6 GLU 24 H -0.00 0.11 -0.16 -0.55 8.60 8.01 1xjhA6 GLU 24 HA -0.00 0.08 0.38 -0.75 4.29 4.00 1xjhA6 GLU 24 HB2 -0.00 0.03 0.08 -0.04 2.09 2.15 1xjhA6 GLU 24 HB3 -0.00 0.00 0.02 -0.04 1.99 1.98 1xjhA6 GLU 24 HG2 -0.00 0.02 -0.13 -0.04 2.34 2.19 1xjhA6 GLU 24 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1xjhA6 GLU 25 H -0.01 0.20 -0.34 -0.55 8.60 7.91 1xjhA6 GLU 25 HA -0.00 0.06 0.43 -0.75 4.29 4.02 1xjhA6 GLU 25 HB2 -0.00 -0.05 0.09 -0.04 2.09 2.08 1xjhA6 GLU 25 HB3 -0.01 0.18 0.08 -0.04 1.99 2.20 1xjhA6 GLU 25 HG2 -0.00 0.02 0.00 -0.04 2.34 2.32 1xjhA6 GLU 25 HG3 -0.00 -0.00 -0.09 -0.04 2.34 2.21 1xjhA6 VAL 26 H -0.01 0.41 -0.19 -0.55 8.24 7.90 1xjhA6 VAL 26 HA -0.01 0.03 0.39 -0.75 4.13 3.79 1xjhA6 VAL 26 HB -0.02 0.13 0.11 -0.04 2.12 2.30 1xjhA6 VAL 26 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 1xjhA6 VAL 26 HG23 -0.03 0.05 -0.09 -0.04 0.95 0.83 1xjhA6 ASP 27 H -0.00 0.65 -0.07 -0.55 8.40 8.42 1xjhA6 ASP 27 HA 0.01 -0.03 0.33 -0.75 4.63 4.19 1xjhA6 ASP 27 HB2 0.00 0.12 0.09 -0.04 2.71 2.88 1xjhA6 ASP 27 HB3 0.00 0.07 0.05 -0.04 2.70 2.78 1xjhA6 SER 28 H 0.00 0.45 -0.35 -0.55 8.46 8.02 1xjhA6 SER 28 HA 0.01 0.02 0.36 -0.75 4.49 4.12 1xjhA6 SER 28 HB2 0.00 0.15 0.14 -0.04 3.95 4.20 1xjhA6 SER 28 HB3 0.00 -0.04 0.02 -0.04 3.93 3.87 1xjhA6 ILE 29 H 0.01 0.39 -0.25 -0.55 8.25 7.84 1xjhA6 ILE 29 HA 0.01 0.07 0.48 -0.75 4.18 3.99 1xjhA6 ILE 29 HB 0.02 0.08 0.09 -0.04 1.89 2.04 1xjhA6 ILE 29 HG12 0.01 -0.03 0.02 -0.04 1.49 1.45 1xjhA6 ILE 29 HG13 0.01 0.18 0.10 -0.04 1.21 1.45 1xjhA6 ILE 29 HG23 0.03 -0.01 -0.01 -0.04 0.93 0.90 1xjhA6 ILE 29 HD13 0.01 -0.02 0.00 -0.04 0.88 0.83 1xjhA6 LEU 30 H 0.02 0.44 -0.15 -0.55 8.37 8.13 1xjhA6 LEU 30 HA 0.03 -0.15 0.37 -0.75 4.35 3.85 1xjhA6 LEU 30 HB2 0.02 0.17 0.12 -0.04 1.64 1.91 1xjhA6 LEU 30 HB3 0.02 -0.05 0.03 -0.04 1.64 1.60 1xjhA6 LEU 30 HG 0.02 0.21 -0.08 -0.04 1.64 1.76 1xjhA6 LEU 30 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 1xjhA6 LEU 30 HD23 0.05 -0.04 -0.34 -0.04 0.89 0.52 1xjhA6 ALA 31 H 0.01 0.57 -0.24 -0.55 8.40 8.20 1xjhA6 ALA 31 HA 0.01 0.01 0.41 -0.75 4.34 4.02 1xjhA6 ALA 31 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1xjhA6 GLU 32 H 0.01 0.24 -0.50 -0.55 8.60 7.80 1xjhA6 GLU 32 HA 0.01 0.14 0.84 -0.75 4.29 4.52 1xjhA6 GLU 32 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 1xjhA6 GLU 32 HB3 0.01 -0.06 0.10 -0.04 1.99 2.00 1xjhA6 GLU 32 HG2 0.01 0.03 -0.04 -0.04 2.34 2.30 1xjhA6 GLU 32 HG3 0.01 0.07 -0.22 -0.04 2.34 2.15 1xjhA6 ASP 33 H 0.02 0.31 0.25 -0.55 8.40 8.43 1xjhA6 ASP 33 HA 0.02 0.16 0.80 -0.75 4.63 4.85 1xjhA6 ASP 33 HB2 0.02 0.01 -0.10 -0.04 2.71 2.60 1xjhA6 ASP 33 HB3 0.03 0.05 0.09 -0.04 2.70 2.82 1xjhA6 GLY 34 H 0.02 0.23 0.28 -0.55 8.43 8.42 1xjhA6 GLY 34 HA2 0.03 0.07 0.49 -0.51 4.01 4.09 1xjhA6 GLY 34 HA3 0.02 0.08 0.52 -0.51 4.01 4.12 1xjhA6 GLU 35 H 0.04 0.23 -0.49 -0.55 8.60 7.84 1xjhA6 GLU 35 HA 0.07 0.08 0.78 -0.75 4.29 4.47 1xjhA6 GLU 35 HB2 0.07 -0.00 0.04 -0.04 2.09 2.16 1xjhA6 GLU 35 HB3 0.05 -0.02 -0.08 -0.04 1.99 1.90 1xjhA6 GLU 35 HG2 0.04 0.17 -0.10 -0.04 2.34 2.41 1xjhA6 GLU 35 HG3 0.05 -0.02 -0.17 -0.04 2.34 2.16 1xjhA6 ILE 36 H 0.13 0.75 0.33 -0.55 8.25 8.91 1xjhA6 ILE 36 HA 0.08 0.12 0.74 -0.75 4.18 4.37 1xjhA6 ILE 36 HB 0.10 -0.05 0.04 -0.04 1.89 1.94 1xjhA6 ILE 36 HG12 0.04 0.07 -0.11 -0.04 1.49 1.45 1xjhA6 ILE 36 HG13 0.06 -0.12 -0.59 -0.04 1.21 0.52 1xjhA6 ILE 36 HG23 0.05 0.01 -0.22 -0.04 0.93 0.73 1xjhA6 ILE 36 HD13 0.01 0.03 -0.08 -0.04 0.88 0.80 1xjhA6 ASP 37 H 0.11 0.23 0.11 -0.55 8.40 8.30 1xjhA6 ASP 37 HA 0.22 0.09 0.84 -0.75 4.63 5.03 1xjhA6 ASP 37 HB2 0.14 -0.01 0.03 -0.04 2.71 2.82 1xjhA6 ASP 37 HB3 0.11 0.03 0.14 -0.04 2.70 2.93 1xjhA6 MET 38 H 0.34 0.66 0.34 -0.55 8.47 9.26 1xjhA6 MET 38 HA 0.16 0.14 0.79 -0.75 4.52 4.86 1xjhA6 MET 38 HB2 0.10 0.01 -0.07 -0.04 2.15 2.14 1xjhA6 MET 38 HB3 0.38 -0.01 0.04 -0.04 2.03 2.40 1xjhA6 MET 38 HG2 -0.04 0.08 -0.07 -0.04 2.63 2.56 1xjhA6 MET 38 HG3 0.13 0.04 -0.14 -0.04 2.56 2.54 1xjhA6 MET 38 HE3 0.01 0.02 -0.13 -0.04 2.10 1.96 1xjhA6 HIS 39 H 0.21 0.20 0.16 -0.55 8.41 8.43 1xjhA6 HIS 39 HA 0.15 0.18 0.77 -0.75 4.63 4.98 1xjhA6 HIS 39 HB2 0.05 0.05 0.01 -0.04 3.26 3.34 1xjhA6 HIS 39 HB3 0.04 -0.01 0.11 -0.04 3.20 3.30 1xjhA6 HIS 39 HD2 0.04 0.10 -0.10 -0.04 6.97 6.96 1xjhA6 HIS 39 HE1 -0.02 0.04 -0.11 -0.04 7.75 7.62 1xjhA6 CYS 40 H -0.12 0.81 0.08 -0.55 8.50 8.73 1xjhA6 CYS 40 HA 0.06 0.10 0.51 -0.75 4.58 4.50 1xjhA6 CYS 40 HB2 0.22 0.07 -0.19 -0.04 2.97 3.03 1xjhA6 CYS 40 HB3 -0.00 -0.15 0.14 -0.04 2.97 2.92 1xjhA6 ASP 41 H -0.21 0.52 0.03 -0.55 8.40 8.19 1xjhA6 ASP 41 HA -0.20 0.09 0.24 -0.75 4.63 4.01 1xjhA6 ASP 41 HB2 -0.05 0.07 0.08 -0.04 2.71 2.77 1xjhA6 ASP 41 HB3 -0.37 -0.00 0.04 -0.04 2.70 2.32 1xjhA6 TYR 42 H -0.17 -0.05 -0.57 -0.55 8.29 6.94 1xjhA6 TYR 42 HA 0.00 0.14 0.40 -0.75 4.56 4.34 1xjhA6 TYR 42 HB2 0.00 -0.14 -0.01 -0.04 3.06 2.88 1xjhA6 TYR 42 HB3 0.01 0.06 -0.02 -0.04 2.98 2.98 1xjhA6 TYR 42 HD2 0.01 -0.03 -0.05 -0.04 7.15 7.04 1xjhA6 TYR 42 HE2 0.00 0.11 -0.04 -0.04 6.85 6.87 1xjhA6 CYS 43 H 0.05 0.11 -0.06 -0.55 8.50 8.05 1xjhA6 CYS 43 HA 0.05 0.25 0.74 -0.75 4.58 4.87 1xjhA6 CYS 43 HB2 0.05 0.07 0.11 -0.04 2.97 3.14 1xjhA6 CYS 43 HB3 0.07 0.09 -0.12 -0.04 2.97 2.98 1xjhA6 GLY 44 H -0.09 0.46 0.23 -0.55 8.43 8.49 1xjhA6 GLY 44 HA2 0.08 0.04 0.25 -0.51 4.01 3.87 1xjhA6 GLY 44 HA3 0.04 0.20 0.76 -0.51 4.01 4.49 1xjhA6 ASN 45 H -0.01 -0.07 0.04 -0.55 8.53 7.94 1xjhA6 ASN 45 HA 0.04 0.20 0.48 -0.75 4.76 4.72 1xjhA6 ASN 45 HB2 0.04 0.03 0.00 -0.04 2.88 2.91 1xjhA6 ASN 45 HB3 0.02 -0.10 0.04 -0.04 2.79 2.71 1xjhA6 ASN 45 HD21 -0.16 -0.15 -0.02 -0.04 7.03 6.66 1xjhA6 ASN 45 HD22 -0.37 0.09 0.03 -0.04 7.74 7.45 1xjhA6 HIS 46 H 0.02 0.25 0.19 -0.55 8.41 8.32 1xjhA6 HIS 46 HA 0.12 0.12 0.80 -0.75 4.63 4.92 1xjhA6 HIS 46 HB2 0.12 0.09 0.02 -0.04 3.26 3.46 1xjhA6 HIS 46 HB3 0.12 0.06 -0.20 -0.04 3.20 3.14 1xjhA6 HIS 46 HD2 0.17 -0.06 0.00 -0.04 6.97 7.04 1xjhA6 HIS 46 HE1 0.05 0.01 -0.08 -0.04 7.75 7.69 1xjhA6 TYR 47 H 0.27 0.72 0.30 -0.55 8.29 9.02 1xjhA6 TYR 47 HA -0.20 0.09 0.73 -0.75 4.56 4.42 1xjhA6 TYR 47 HB2 0.22 -0.02 -0.03 -0.04 3.06 3.19 1xjhA6 TYR 47 HB3 -0.29 0.08 -0.03 -0.04 2.98 2.69 1xjhA6 TYR 47 HD2 -0.04 0.02 -0.12 -0.04 7.15 6.97 1xjhA6 TYR 47 HE2 -0.00 -0.02 -0.09 -0.04 6.85 6.70 1xjhA6 LEU 48 H -0.07 0.16 0.18 -0.55 8.37 8.09 1xjhA6 LEU 48 HA 0.17 0.18 0.89 -0.75 4.35 4.84 1xjhA6 LEU 48 HB2 0.06 0.01 0.02 -0.04 1.64 1.69 1xjhA6 LEU 48 HB3 -0.03 -0.01 0.12 -0.04 1.64 1.68 1xjhA6 LEU 48 HG 0.03 -0.02 -0.26 -0.04 1.64 1.35 1xjhA6 LEU 48 HD13 0.10 0.03 -0.16 -0.04 0.93 0.86 1xjhA6 LEU 48 HD23 0.03 0.01 -0.06 -0.04 0.89 0.82 1xjhA6 PHE 49 H 0.26 0.63 0.36 -0.55 8.34 9.04 1xjhA6 PHE 49 HA 0.03 0.05 0.81 -0.75 4.62 4.76 1xjhA6 PHE 49 HB2 0.04 0.08 0.09 -0.04 3.15 3.32 1xjhA6 PHE 49 HB3 0.02 -0.02 0.00 -0.04 3.06 3.03 1xjhA6 PHE 49 HD2 0.04 0.04 -0.12 -0.04 7.28 7.21 1xjhA6 PHE 49 HE2 0.03 -0.01 -0.14 -0.04 7.38 7.21 1xjhA6 PHE 49 HZ -0.11 -0.05 -0.17 -0.04 7.32 6.95 1xjhA6 ASN 50 H 0.12 0.09 0.22 -0.55 8.53 8.42 1xjhA6 ASN 50 HA 0.08 0.34 1.04 -0.75 4.76 5.46 1xjhA6 ASN 50 HB2 0.04 0.10 0.26 -0.04 2.88 3.24 1xjhA6 ASN 50 HB3 0.04 0.09 0.01 -0.04 2.79 2.89 1xjhA6 ASN 50 HD21 0.01 0.09 -0.03 -0.04 7.03 7.06 1xjhA6 ASN 50 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 1xjhA6 ALA 51 H 0.04 0.55 0.29 -0.55 8.40 8.73 1xjhA6 ALA 51 HA 0.04 0.08 0.36 -0.75 4.34 4.06 1xjhA6 ALA 51 HB3 0.03 0.05 0.14 -0.04 1.41 1.58 1xjhA6 MET 52 H 0.03 0.10 -0.14 -0.55 8.47 7.92 1xjhA6 MET 52 HA 0.02 0.15 0.45 -0.75 4.52 4.39 1xjhA6 MET 52 HB2 0.02 -0.03 0.05 -0.04 2.15 2.15 1xjhA6 MET 52 HB3 0.02 0.07 0.04 -0.04 2.03 2.11 1xjhA6 MET 52 HG2 0.02 -0.05 0.07 -0.04 2.63 2.63 1xjhA6 MET 52 HG3 0.01 0.06 0.03 -0.04 2.56 2.62 1xjhA6 MET 52 HE3 0.01 0.02 -0.00 -0.04 2.10 2.08 1xjhA6 ASP 53 H 0.05 0.06 -0.17 -0.55 8.40 7.79 1xjhA6 ASP 53 HA 0.04 0.13 0.49 -0.75 4.63 4.54 1xjhA6 ASP 53 HB2 0.03 -0.01 0.15 -0.04 2.71 2.84 1xjhA6 ASP 53 HB3 0.14 -0.04 0.19 -0.04 2.70 2.94 1xjhA6 ILE 54 H 0.09 0.56 -0.04 -0.55 8.25 8.32 1xjhA6 ILE 54 HA 0.06 0.02 0.42 -0.75 4.18 3.92 1xjhA6 ILE 54 HB 0.05 0.09 0.03 -0.04 1.89 2.02 1xjhA6 ILE 54 HG12 -0.01 0.01 -0.06 -0.04 1.49 1.39 1xjhA6 ILE 54 HG13 0.17 -0.11 -0.04 -0.04 1.21 1.19 1xjhA6 ILE 54 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 1xjhA6 ILE 54 HD13 0.05 -0.00 -0.23 -0.04 0.88 0.65 1xjhA6 ALA 55 H 0.04 0.31 -0.40 -0.55 8.40 7.81 1xjhA6 ALA 55 HA 0.02 0.04 0.39 -0.75 4.34 4.03 1xjhA6 ALA 55 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 1xjhA6 GLU 56 H 0.03 0.27 -0.36 -0.55 8.60 8.00 1xjhA6 GLU 56 HA 0.01 0.09 0.52 -0.75 4.29 4.16 1xjhA6 GLU 56 HB2 0.03 0.10 0.17 -0.04 2.09 2.35 1xjhA6 GLU 56 HB3 0.02 -0.03 0.02 -0.04 1.99 1.95 1xjhA6 GLU 56 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 1xjhA6 GLU 56 HG3 0.02 0.11 0.05 -0.04 2.34 2.48 1xjhA6 ILE 57 H 0.04 0.42 -0.07 -0.55 8.25 8.09 1xjhA6 ILE 57 HA 0.02 -0.02 0.39 -0.75 4.18 3.81 1xjhA6 ILE 57 HB 0.02 0.10 0.19 -0.04 1.89 2.15 1xjhA6 ILE 57 HG12 0.05 -0.03 -0.01 -0.04 1.49 1.46 1xjhA6 ILE 57 HG13 0.07 0.08 0.03 -0.04 1.21 1.35 1xjhA6 ILE 57 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 1xjhA6 ILE 57 HD13 0.14 -0.03 -0.09 -0.04 0.88 0.86 1xjhA6 ARG 58 H 0.01 0.55 -0.24 -0.55 8.46 8.23 1xjhA6 ARG 58 HA -0.00 0.00 0.35 -0.75 4.34 3.93 1xjhA6 ARG 58 HB2 0.01 0.13 0.11 -0.04 1.90 2.10 1xjhA6 ARG 58 HB3 0.00 -0.03 0.04 -0.04 1.80 1.77 1xjhA6 ARG 58 HG2 -0.00 -0.04 0.04 -0.04 1.67 1.63 1xjhA6 ARG 58 HG3 -0.00 0.01 0.01 -0.04 1.67 1.65 1xjhA6 ARG 58 HD2 0.01 -0.02 -0.21 -0.04 3.22 2.96 1xjhA6 ARG 58 HD3 0.00 0.00 -0.03 -0.04 3.22 3.16 1xjhA6 ASN 59 H 0.01 0.25 -0.52 -0.55 8.53 7.72 1xjhA6 ASN 59 HA 0.00 0.21 0.78 -0.75 4.76 5.00 1xjhA6 ASN 59 HB2 0.00 -0.05 0.15 -0.04 2.88 2.95 1xjhA6 ASN 59 HB3 0.00 0.00 -0.13 -0.04 2.79 2.62 1xjhA6 ASN 59 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.93 1xjhA6 ASN 59 HD22 0.01 -0.08 -0.06 -0.04 7.74 7.57 1xjhA6 ASN 60 H 0.00 0.21 0.15 -0.55 8.53 8.35 1xjhA6 ASN 60 HA 0.00 0.15 0.78 -0.75 4.76 4.93 1xjhA6 ASN 60 HB2 0.00 -0.01 -0.09 -0.04 2.88 2.74 1xjhA6 ASN 60 HB3 0.01 0.03 -0.00 -0.04 2.79 2.78 1xjhA6 ASN 60 HD21 0.00 -0.04 -0.08 -0.04 7.03 6.88 1xjhA6 ASN 60 HD22 0.00 -0.04 -0.00 -0.04 7.74 7.66 1xjhA6 ALA 61 H 0.00 0.31 0.25 -0.55 8.40 8.41 1xjhA6 ALA 61 HA -0.00 0.14 0.79 -0.75 4.34 4.51 1xjhA6 ALA 61 HB3 0.00 -0.02 0.05 -0.04 1.41 1.40 1xjhA6 SER 62 H -0.00 0.16 -0.06 -0.55 8.46 8.01 1xjhA6 SER 62 HA -0.00 0.14 0.41 -0.75 4.49 4.28 1xjhA6 SER 62 HB2 -0.01 0.05 -0.03 -0.04 3.95 3.92 1xjhA6 SER 62 HB3 -0.01 0.00 0.02 -0.04 3.93 3.91