============================================================================= 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 2.900 -38.075 4.689 -99.200 -91.000 HIS 39 0.900 5.766 -31.966 -6.463 -99.200 -91.000 TYR 42 0.840 13.185 -39.918 0.909 -99.200 -91.000 HIS 46 0.900 6.370 -26.455 -3.300 -99.200 -91.000 TYR 47 0.840 12.607 -29.450 -1.418 -99.200 -91.000 PHE 49 1.000 16.407 -30.042 -7.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xjhA12 MET 1 HA 0.01 -0.11 0.21 -0.75 4.52 3.87 1xjhA12 MET 1 HB2 0.01 -0.01 0.01 -0.04 2.15 2.12 1xjhA12 MET 1 HB3 0.01 0.04 -0.02 -0.04 2.03 2.02 1xjhA12 MET 1 HG2 0.01 0.00 0.01 -0.04 2.63 2.61 1xjhA12 MET 1 HG3 0.01 -0.02 0.04 -0.04 2.56 2.54 1xjhA12 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1xjhA12 ASP 2 H 0.01 0.04 0.06 -0.55 8.40 7.96 1xjhA12 ASP 2 HA 0.01 0.06 0.44 -0.75 4.63 4.38 1xjhA12 ASP 2 HB2 0.00 -0.00 0.09 -0.04 2.71 2.76 1xjhA12 ASP 2 HB3 0.01 0.00 -0.00 -0.04 2.70 2.67 1xjhA12 VAL 3 H 0.01 0.09 0.13 -0.55 8.24 7.93 1xjhA12 VAL 3 HA 0.04 0.09 0.48 -0.75 4.13 3.99 1xjhA12 VAL 3 HB 0.03 -0.02 0.13 -0.04 2.12 2.21 1xjhA12 VAL 3 HG13 0.11 -0.04 -0.05 -0.04 0.97 0.95 1xjhA12 VAL 3 HG23 0.02 0.02 0.06 -0.04 0.95 1.01 1xjhA12 GLU 4 H 0.06 0.22 0.15 -0.55 8.60 8.48 1xjhA12 GLU 4 HA 0.05 0.11 0.45 -0.75 4.29 4.14 1xjhA12 GLU 4 HB2 0.06 0.00 0.12 -0.04 2.09 2.23 1xjhA12 GLU 4 HB3 0.05 -0.00 0.19 -0.04 1.99 2.19 1xjhA12 GLU 4 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.28 1xjhA12 GLU 4 HG3 0.03 0.14 0.03 -0.04 2.34 2.50 1xjhA12 PHE 5 H 0.12 0.21 -1.00 -0.55 8.34 7.11 1xjhA12 PHE 5 HA 0.01 0.09 0.57 -0.75 4.62 4.55 1xjhA12 PHE 5 HB2 0.01 0.08 -0.12 -0.04 3.15 3.07 1xjhA12 PHE 5 HB3 0.01 -0.03 0.05 -0.04 3.06 3.04 1xjhA12 PHE 5 HD2 0.01 0.02 0.06 -0.04 7.28 7.33 1xjhA12 PHE 5 HE2 0.02 0.04 0.02 -0.04 7.38 7.42 1xjhA12 PHE 5 HZ 0.03 0.07 0.03 -0.04 7.32 7.40 1xjhA12 LYS 6 H -0.15 0.29 -0.03 -0.55 8.42 7.97 1xjhA12 LYS 6 HA -0.27 -0.01 0.63 -0.75 4.32 3.91 1xjhA12 LYS 6 HB2 -0.06 0.03 0.09 -0.04 1.87 1.89 1xjhA12 LYS 6 HB3 -0.07 0.01 0.06 -0.04 1.79 1.75 1xjhA12 LYS 6 HG2 -0.05 0.04 0.05 -0.04 1.46 1.46 1xjhA12 LYS 6 HG3 -0.02 -0.01 -0.41 -0.04 1.46 0.97 1xjhA12 LYS 6 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 1xjhA12 LYS 6 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.60 1xjhA12 LYS 6 HE2 -0.01 0.24 0.04 -0.04 2.99 3.23 1xjhA12 LYS 6 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 1xjhA12 CYS 7 H -0.21 0.04 0.05 -0.55 8.50 7.83 1xjhA12 CYS 7 HA -0.12 0.19 0.51 -0.75 4.58 4.42 1xjhA12 CYS 7 HB2 -0.09 -0.00 0.11 -0.04 2.97 2.95 1xjhA12 CYS 7 HB3 -0.14 0.15 -0.03 -0.04 2.97 2.92 1xjhA12 THR 8 H -0.10 0.15 0.11 -0.55 8.28 7.89 1xjhA12 THR 8 HA -0.06 0.18 0.46 -0.75 4.39 4.21 1xjhA12 THR 8 HB -0.07 0.03 0.18 -0.04 4.32 4.42 1xjhA12 THR 8 HG23 -0.05 0.02 0.05 -0.04 1.22 1.20 1xjhA12 CYS 9 H -0.07 -0.01 -0.89 -0.55 8.50 6.98 1xjhA12 CYS 9 HA -0.11 0.03 0.35 -0.75 4.58 4.10 1xjhA12 CYS 9 HB2 0.06 -0.08 0.12 -0.04 2.97 3.03 1xjhA12 CYS 9 HB3 -0.02 -0.06 0.02 -0.04 2.97 2.87 1xjhA12 SER 10 H -0.03 0.16 0.25 -0.55 8.46 8.29 1xjhA12 SER 10 HA 0.08 0.19 0.44 -0.75 4.49 4.44 1xjhA12 SER 10 HB2 -0.05 -0.05 -0.02 -0.04 3.95 3.80 1xjhA12 SER 10 HB3 -0.03 -0.09 0.15 -0.04 3.93 3.92 1xjhA12 ARG 11 H -0.13 0.28 0.15 -0.55 8.46 8.21 1xjhA12 ARG 11 HA -1.25 0.09 0.36 -0.75 4.34 2.78 1xjhA12 ARG 11 HB2 -0.13 0.06 0.17 -0.04 1.90 1.96 1xjhA12 ARG 11 HB3 -0.11 0.04 0.09 -0.04 1.80 1.77 1xjhA12 ARG 11 HG2 -0.15 -0.01 -0.04 -0.04 1.67 1.44 1xjhA12 ARG 11 HG3 -0.39 -0.02 0.07 -0.04 1.67 1.29 1xjhA12 ARG 11 HD2 -0.39 0.12 0.09 -0.04 3.22 3.00 1xjhA12 ARG 11 HD3 -0.07 0.01 0.07 -0.04 3.22 3.19 1xjhA12 GLU 12 H -0.09 0.10 -0.25 -0.55 8.60 7.81 1xjhA12 GLU 12 HA 0.01 0.11 0.35 -0.75 4.29 4.00 1xjhA12 GLU 12 HB2 -0.02 0.03 0.07 -0.04 2.09 2.12 1xjhA12 GLU 12 HB3 -0.04 -0.01 0.01 -0.04 1.99 1.92 1xjhA12 GLU 12 HG2 -0.01 0.02 -0.13 -0.04 2.34 2.18 1xjhA12 GLU 12 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 1xjhA12 ARG 13 H -0.08 0.18 -0.23 -0.55 8.46 7.78 1xjhA12 ARG 13 HA 0.04 0.15 0.48 -0.75 4.34 4.26 1xjhA12 ARG 13 HB2 -0.04 -0.08 0.22 -0.04 1.90 1.97 1xjhA12 ARG 13 HB3 0.04 -0.01 0.03 -0.04 1.80 1.82 1xjhA12 ARG 13 HG2 -0.09 0.02 -0.03 -0.04 1.67 1.54 1xjhA12 ARG 13 HG3 -0.15 0.02 0.02 -0.04 1.67 1.52 1xjhA12 ARG 13 HD2 -0.25 0.02 0.00 -0.04 3.22 2.95 1xjhA12 ARG 13 HD3 -0.25 0.08 -0.04 -0.04 3.22 2.97 1xjhA12 CYS 14 H -0.08 0.32 -0.09 -0.55 8.50 8.10 1xjhA12 CYS 14 HA 0.10 -0.03 0.39 -0.75 4.58 4.29 1xjhA12 CYS 14 HB2 -0.01 -0.06 -0.01 -0.04 2.97 2.85 1xjhA12 CYS 14 HB3 -0.07 0.15 0.01 -0.04 2.97 3.02 1xjhA12 ALA 15 H 0.02 0.50 -0.22 -0.55 8.40 8.15 1xjhA12 ALA 15 HA -0.64 0.01 0.35 -0.75 4.34 3.30 1xjhA12 ALA 15 HB3 0.05 0.05 0.05 -0.04 1.41 1.52 1xjhA12 ASP 16 H -0.02 0.43 -0.22 -0.55 8.40 8.05 1xjhA12 ASP 16 HA -0.04 0.05 0.38 -0.75 4.63 4.27 1xjhA12 ASP 16 HB2 0.01 0.07 0.16 -0.04 2.71 2.91 1xjhA12 ASP 16 HB3 0.06 0.07 0.11 -0.04 2.70 2.90 1xjhA12 ALA 17 H -0.02 0.25 -0.37 -0.55 8.40 7.72 1xjhA12 ALA 17 HA -0.04 0.07 0.47 -0.75 4.34 4.09 1xjhA12 ALA 17 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 1xjhA12 LEU 18 H -0.17 0.29 -0.24 -0.55 8.37 7.72 1xjhA12 LEU 18 HA -0.11 0.05 0.52 -0.75 4.35 4.06 1xjhA12 LEU 18 HB2 -0.29 -0.04 0.00 -0.04 1.64 1.26 1xjhA12 LEU 18 HB3 -0.47 0.09 0.16 -0.04 1.64 1.37 1xjhA12 LEU 18 HG -0.25 0.06 -0.26 -0.04 1.64 1.14 1xjhA12 LEU 18 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.68 1xjhA12 LEU 18 HD23 -0.71 -0.03 -0.11 -0.04 0.89 -0.00 1xjhA12 LYS 19 H -0.14 0.62 0.01 -0.55 8.42 8.36 1xjhA12 LYS 19 HA -0.07 -0.04 0.28 -0.75 4.32 3.73 1xjhA12 LYS 19 HB2 -0.08 0.02 0.03 -0.04 1.87 1.80 1xjhA12 LYS 19 HB3 -0.05 0.17 0.11 -0.04 1.79 1.97 1xjhA12 LYS 19 HG2 -0.03 0.03 -0.17 -0.04 1.46 1.25 1xjhA12 LYS 19 HG3 -0.04 -0.10 -0.11 -0.04 1.46 1.17 1xjhA12 LYS 19 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.61 1xjhA12 LYS 19 HD3 -0.02 0.09 -0.08 -0.04 1.68 1.63 1xjhA12 LYS 19 HE2 -0.02 -0.13 -0.26 -0.04 2.99 2.54 1xjhA12 LYS 19 HE3 -0.04 -0.07 -0.17 -0.04 2.99 2.67 1xjhA12 THR 20 H -0.05 0.24 -0.43 -0.55 8.28 7.49 1xjhA12 THR 20 HA -0.02 0.06 0.49 -0.75 4.39 4.16 1xjhA12 THR 20 HB -0.02 -0.06 0.09 -0.04 4.32 4.28 1xjhA12 THR 20 HG23 -0.02 0.02 0.01 -0.04 1.22 1.19 1xjhA12 LEU 21 H -0.04 0.40 -0.33 -0.55 8.37 7.85 1xjhA12 LEU 21 HA -0.02 0.03 0.45 -0.75 4.35 4.05 1xjhA12 LEU 21 HB2 -0.04 0.10 0.03 -0.04 1.64 1.69 1xjhA12 LEU 21 HB3 -0.02 -0.08 0.04 -0.04 1.64 1.54 1xjhA12 LEU 21 HG -0.04 0.18 0.18 -0.04 1.64 1.91 1xjhA12 LEU 21 HD13 -0.03 -0.04 0.02 -0.04 0.93 0.85 1xjhA12 LEU 21 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.82 1xjhA12 PRO 22 HA -0.01 0.09 0.43 -0.51 4.44 4.44 1xjhA12 PRO 22 HB2 -0.01 -0.19 0.09 -0.04 2.28 2.14 1xjhA12 PRO 22 HB3 -0.01 0.10 0.15 -0.04 2.02 2.23 1xjhA12 PRO 22 HG2 -0.01 -0.05 0.14 -0.04 2.03 2.08 1xjhA12 PRO 22 HG3 -0.01 0.09 0.12 -0.04 2.03 2.19 1xjhA12 PRO 22 HD2 -0.01 0.10 0.23 -0.04 3.68 3.95 1xjhA12 PRO 22 HD3 -0.01 0.20 0.21 -0.04 3.65 4.01 1xjhA12 ASP 23 H -0.01 0.24 0.24 -0.55 8.40 8.32 1xjhA12 ASP 23 HA -0.01 0.13 0.35 -0.75 4.63 4.35 1xjhA12 ASP 23 HB2 -0.01 0.13 0.18 -0.04 2.71 2.97 1xjhA12 ASP 23 HB3 -0.01 -0.03 0.09 -0.04 2.70 2.71 1xjhA12 GLU 24 H -0.00 0.10 -0.18 -0.55 8.60 7.97 1xjhA12 GLU 24 HA -0.00 0.10 0.42 -0.75 4.29 4.05 1xjhA12 GLU 24 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.07 1xjhA12 GLU 24 HB3 -0.00 0.06 0.00 -0.04 1.99 2.01 1xjhA12 GLU 24 HG2 -0.00 0.04 0.02 -0.04 2.34 2.36 1xjhA12 GLU 24 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.29 1xjhA12 GLU 25 H -0.00 0.16 -0.30 -0.55 8.60 7.91 1xjhA12 GLU 25 HA 0.00 0.07 0.47 -0.75 4.29 4.08 1xjhA12 GLU 25 HB2 -0.00 -0.04 0.09 -0.04 2.09 2.10 1xjhA12 GLU 25 HB3 -0.00 0.16 0.10 -0.04 1.99 2.21 1xjhA12 GLU 25 HG2 0.00 0.00 -0.13 -0.04 2.34 2.17 1xjhA12 GLU 25 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 1xjhA12 VAL 26 H -0.01 0.53 -0.13 -0.55 8.24 8.09 1xjhA12 VAL 26 HA 0.00 0.01 0.34 -0.75 4.13 3.73 1xjhA12 VAL 26 HB -0.01 0.08 0.08 -0.04 2.12 2.22 1xjhA12 VAL 26 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 1xjhA12 VAL 26 HG23 -0.02 0.05 -0.12 -0.04 0.95 0.81 1xjhA12 ASP 27 H -0.00 0.64 -0.14 -0.55 8.40 8.35 1xjhA12 ASP 27 HA 0.01 -0.03 0.35 -0.75 4.63 4.21 1xjhA12 ASP 27 HB2 0.00 0.04 0.09 -0.04 2.71 2.80 1xjhA12 ASP 27 HB3 0.00 0.08 0.12 -0.04 2.70 2.86 1xjhA12 SER 28 H 0.00 0.41 -0.34 -0.55 8.46 7.99 1xjhA12 SER 28 HA 0.01 0.01 0.39 -0.75 4.49 4.14 1xjhA12 SER 28 HB2 0.00 0.10 0.18 -0.04 3.95 4.20 1xjhA12 SER 28 HB3 0.01 -0.05 0.03 -0.04 3.93 3.87 1xjhA12 ILE 29 H 0.01 0.53 -0.14 -0.55 8.25 8.10 1xjhA12 ILE 29 HA 0.01 0.05 0.44 -0.75 4.18 3.93 1xjhA12 ILE 29 HB 0.02 0.09 0.12 -0.04 1.89 2.07 1xjhA12 ILE 29 HG12 0.01 -0.03 0.02 -0.04 1.49 1.45 1xjhA12 ILE 29 HG13 0.01 0.15 0.07 -0.04 1.21 1.40 1xjhA12 ILE 29 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.86 1xjhA12 ILE 29 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.78 1xjhA12 LEU 30 H 0.01 0.56 -0.13 -0.55 8.37 8.28 1xjhA12 LEU 30 HA 0.02 -0.14 0.38 -0.75 4.35 3.86 1xjhA12 LEU 30 HB2 0.01 0.16 0.12 -0.04 1.64 1.89 1xjhA12 LEU 30 HB3 0.02 -0.07 0.02 -0.04 1.64 1.56 1xjhA12 LEU 30 HG 0.02 0.20 -0.07 -0.04 1.64 1.75 1xjhA12 LEU 30 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.73 1xjhA12 LEU 30 HD23 0.04 -0.03 -0.35 -0.04 0.89 0.50 1xjhA12 ALA 31 H 0.01 0.59 -0.23 -0.55 8.40 8.22 1xjhA12 ALA 31 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 1xjhA12 ALA 31 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1xjhA12 GLU 32 H 0.01 0.27 -0.52 -0.55 8.60 7.82 1xjhA12 GLU 32 HA 0.01 0.13 0.83 -0.75 4.29 4.50 1xjhA12 GLU 32 HB2 0.01 0.07 0.11 -0.04 2.09 2.23 1xjhA12 GLU 32 HB3 0.01 -0.06 0.11 -0.04 1.99 2.01 1xjhA12 GLU 32 HG2 0.01 0.02 -0.05 -0.04 2.34 2.28 1xjhA12 GLU 32 HG3 0.01 0.08 -0.20 -0.04 2.34 2.18 1xjhA12 ASP 33 H 0.01 0.19 0.20 -0.55 8.40 8.26 1xjhA12 ASP 33 HA 0.01 0.15 0.77 -0.75 4.63 4.81 1xjhA12 ASP 33 HB2 0.01 0.02 -0.13 -0.04 2.71 2.58 1xjhA12 ASP 33 HB3 0.02 0.07 0.08 -0.04 2.70 2.83 1xjhA12 GLY 34 H 0.01 0.33 0.30 -0.55 8.43 8.53 1xjhA12 GLY 34 HA2 0.02 0.06 0.49 -0.51 4.01 4.07 1xjhA12 GLY 34 HA3 0.01 0.07 0.51 -0.51 4.01 4.09 1xjhA12 GLU 35 H 0.02 0.24 -0.53 -0.55 8.60 7.79 1xjhA12 GLU 35 HA 0.05 0.03 0.76 -0.75 4.29 4.38 1xjhA12 GLU 35 HB2 0.03 0.04 0.10 -0.04 2.09 2.22 1xjhA12 GLU 35 HB3 0.02 -0.04 -0.07 -0.04 1.99 1.86 1xjhA12 GLU 35 HG2 0.01 0.17 -0.08 -0.04 2.34 2.41 1xjhA12 GLU 35 HG3 0.02 -0.01 -0.19 -0.04 2.34 2.12 1xjhA12 ILE 36 H 0.10 0.75 0.35 -0.55 8.25 8.90 1xjhA12 ILE 36 HA 0.06 0.12 0.77 -0.75 4.18 4.38 1xjhA12 ILE 36 HB 0.13 -0.06 -0.01 -0.04 1.89 1.90 1xjhA12 ILE 36 HG12 0.04 0.08 -0.16 -0.04 1.49 1.42 1xjhA12 ILE 36 HG13 0.05 -0.13 -0.57 -0.04 1.21 0.53 1xjhA12 ILE 36 HG23 0.06 0.02 -0.18 -0.04 0.93 0.79 1xjhA12 ILE 36 HD13 0.02 0.02 -0.11 -0.04 0.88 0.76 1xjhA12 ASP 37 H 0.08 0.21 0.15 -0.55 8.40 8.29 1xjhA12 ASP 37 HA 0.08 0.15 0.88 -0.75 4.63 4.98 1xjhA12 ASP 37 HB2 0.03 -0.01 0.05 -0.04 2.71 2.74 1xjhA12 ASP 37 HB3 0.07 0.00 0.16 -0.04 2.70 2.89 1xjhA12 MET 38 H 0.16 0.63 0.36 -0.55 8.47 9.07 1xjhA12 MET 38 HA 0.17 0.16 0.82 -0.75 4.52 4.91 1xjhA12 MET 38 HB2 0.15 -0.00 -0.27 -0.04 2.15 1.98 1xjhA12 MET 38 HB3 0.39 -0.03 -0.11 -0.04 2.03 2.23 1xjhA12 MET 38 HG2 -0.06 0.01 -0.13 -0.04 2.63 2.42 1xjhA12 MET 38 HG3 0.13 0.03 -0.14 -0.04 2.56 2.54 1xjhA12 MET 38 HE3 0.00 0.02 -0.16 -0.04 2.10 1.92 1xjhA12 HIS 39 H 0.24 0.22 0.12 -0.55 8.41 8.44 1xjhA12 HIS 39 HA 0.19 0.28 0.79 -0.75 4.63 5.13 1xjhA12 HIS 39 HB2 0.08 -0.02 -0.01 -0.04 3.26 3.27 1xjhA12 HIS 39 HB3 0.08 0.05 -0.14 -0.04 3.20 3.15 1xjhA12 HIS 39 HD2 0.08 -0.02 -0.21 -0.04 6.97 6.78 1xjhA12 HIS 39 HE1 0.09 -0.02 -0.02 -0.04 7.75 7.75 1xjhA12 CYS 40 H 0.27 0.76 0.05 -0.55 8.50 9.04 1xjhA12 CYS 40 HA 0.23 0.01 0.39 -0.75 4.58 4.45 1xjhA12 CYS 40 HB2 0.38 0.19 0.12 -0.04 2.97 3.61 1xjhA12 CYS 40 HB3 0.20 -0.19 0.24 -0.04 2.97 3.18 1xjhA12 ASP 41 H 0.05 0.18 0.19 -0.55 8.40 8.27 1xjhA12 ASP 41 HA -0.04 0.17 0.38 -0.75 4.63 4.39 1xjhA12 ASP 41 HB2 -0.11 0.06 0.15 -0.04 2.71 2.77 1xjhA12 ASP 41 HB3 -0.47 -0.03 0.05 -0.04 2.70 2.21 1xjhA12 TYR 42 H 0.15 -0.17 -0.52 -0.55 8.29 7.20 1xjhA12 TYR 42 HA 0.03 0.24 0.64 -0.75 4.56 4.72 1xjhA12 TYR 42 HB2 0.00 -0.15 0.04 -0.04 3.06 2.91 1xjhA12 TYR 42 HB3 -0.02 0.04 -0.00 -0.04 2.98 2.96 1xjhA12 TYR 42 HD2 0.01 -0.04 -0.04 -0.04 7.15 7.04 1xjhA12 TYR 42 HE2 0.00 0.07 -0.04 -0.04 6.85 6.84 1xjhA12 CYS 43 H 0.15 -0.14 0.02 -0.55 8.50 7.98 1xjhA12 CYS 43 HA -0.01 0.29 0.73 -0.75 4.58 4.84 1xjhA12 CYS 43 HB2 -0.38 0.25 0.12 -0.04 2.97 2.92 1xjhA12 CYS 43 HB3 -0.25 -0.13 -0.09 -0.04 2.97 2.46 1xjhA12 GLY 44 H 0.13 0.17 0.13 -0.55 8.43 8.32 1xjhA12 GLY 44 HA2 0.15 0.12 0.26 -0.51 4.01 4.03 1xjhA12 GLY 44 HA3 0.12 0.18 0.58 -0.51 4.01 4.38 1xjhA12 ASN 45 H 0.08 -0.05 -0.12 -0.55 8.53 7.89 1xjhA12 ASN 45 HA -0.16 0.11 0.44 -0.75 4.76 4.40 1xjhA12 ASN 45 HB2 -0.05 0.04 0.08 -0.04 2.88 2.91 1xjhA12 ASN 45 HB3 0.03 -0.14 0.06 -0.04 2.79 2.71 1xjhA12 ASN 45 HD21 -0.11 -0.11 -0.08 -0.04 7.03 6.69 1xjhA12 ASN 45 HD22 -0.32 0.04 -0.02 -0.04 7.74 7.40 1xjhA12 HIS 46 H -0.58 0.11 0.22 -0.55 8.41 7.61 1xjhA12 HIS 46 HA -0.41 0.24 0.71 -0.75 4.63 4.42 1xjhA12 HIS 46 HB2 -0.29 0.01 0.05 -0.04 3.26 2.99 1xjhA12 HIS 46 HB3 -0.41 0.05 0.09 -0.04 3.20 2.88 1xjhA12 HIS 46 HD2 -0.02 0.04 0.02 -0.04 6.97 6.97 1xjhA12 HIS 46 HE1 -0.12 -0.00 0.02 -0.04 7.75 7.61 1xjhA12 TYR 47 H 0.05 0.66 0.41 -0.55 8.29 8.86 1xjhA12 TYR 47 HA -0.08 0.07 0.66 -0.75 4.56 4.45 1xjhA12 TYR 47 HB2 0.20 0.01 -0.09 -0.04 3.06 3.13 1xjhA12 TYR 47 HB3 -0.20 0.01 -0.00 -0.04 2.98 2.75 1xjhA12 TYR 47 HD2 0.02 0.03 -0.10 -0.04 7.15 7.06 1xjhA12 TYR 47 HE2 0.04 -0.06 -0.10 -0.04 6.85 6.69 1xjhA12 LEU 48 H -0.17 0.15 0.19 -0.55 8.37 8.00 1xjhA12 LEU 48 HA -0.02 0.28 1.07 -0.75 4.35 4.93 1xjhA12 LEU 48 HB2 -0.14 -0.03 0.08 -0.04 1.64 1.52 1xjhA12 LEU 48 HB3 -0.08 0.04 0.01 -0.04 1.64 1.57 1xjhA12 LEU 48 HG -0.13 -0.07 -0.17 -0.04 1.64 1.23 1xjhA12 LEU 48 HD13 -0.09 0.01 -0.04 -0.04 0.93 0.77 1xjhA12 LEU 48 HD23 -0.05 0.03 -0.07 -0.04 0.89 0.76 1xjhA12 PHE 49 H 0.11 0.62 0.35 -0.55 8.34 8.86 1xjhA12 PHE 49 HA 0.01 0.04 0.77 -0.75 4.62 4.69 1xjhA12 PHE 49 HB2 0.01 0.06 0.04 -0.04 3.15 3.22 1xjhA12 PHE 49 HB3 0.01 -0.01 -0.01 -0.04 3.06 3.00 1xjhA12 PHE 49 HD2 0.02 0.03 -0.16 -0.04 7.28 7.12 1xjhA12 PHE 49 HE2 0.01 -0.01 -0.21 -0.04 7.38 7.13 1xjhA12 PHE 49 HZ -0.13 0.03 -0.14 -0.04 7.32 7.04 1xjhA12 ASN 50 H 0.10 0.08 0.21 -0.55 8.53 8.38 1xjhA12 ASN 50 HA 0.06 0.31 1.07 -0.75 4.76 5.44 1xjhA12 ASN 50 HB2 0.02 0.11 0.26 -0.04 2.88 3.24 1xjhA12 ASN 50 HB3 0.02 0.08 0.00 -0.04 2.79 2.85 1xjhA12 ASN 50 HD21 -0.01 0.08 -0.03 -0.04 7.03 7.03 1xjhA12 ASN 50 HD22 -0.00 0.04 0.02 -0.04 7.74 7.75 1xjhA12 ALA 51 H 0.03 0.65 0.31 -0.55 8.40 8.85 1xjhA12 ALA 51 HA 0.03 0.08 0.34 -0.75 4.34 4.03 1xjhA12 ALA 51 HB3 0.02 0.04 0.14 -0.04 1.41 1.57 1xjhA12 MET 52 H 0.02 0.11 -0.10 -0.55 8.47 7.96 1xjhA12 MET 52 HA 0.02 0.15 0.47 -0.75 4.52 4.41 1xjhA12 MET 52 HB2 0.01 -0.03 0.07 -0.04 2.15 2.16 1xjhA12 MET 52 HB3 0.01 0.06 0.03 -0.04 2.03 2.09 1xjhA12 MET 52 HG2 0.01 -0.04 0.06 -0.04 2.63 2.62 1xjhA12 MET 52 HG3 0.01 0.06 0.03 -0.04 2.56 2.61 1xjhA12 MET 52 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 1xjhA12 ASP 53 H 0.04 0.05 -0.19 -0.55 8.40 7.76 1xjhA12 ASP 53 HA 0.04 0.11 0.44 -0.75 4.63 4.47 1xjhA12 ASP 53 HB2 0.04 0.00 0.14 -0.04 2.71 2.85 1xjhA12 ASP 53 HB3 0.12 -0.06 0.21 -0.04 2.70 2.93 1xjhA12 ILE 54 H 0.07 0.59 -0.07 -0.55 8.25 8.30 1xjhA12 ILE 54 HA 0.04 0.02 0.41 -0.75 4.18 3.89 1xjhA12 ILE 54 HB 0.04 0.10 0.03 -0.04 1.89 2.03 1xjhA12 ILE 54 HG12 -0.01 0.01 -0.08 -0.04 1.49 1.37 1xjhA12 ILE 54 HG13 0.14 -0.11 -0.05 -0.04 1.21 1.15 1xjhA12 ILE 54 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.76 1xjhA12 ILE 54 HD13 0.06 -0.00 -0.25 -0.04 0.88 0.64 1xjhA12 ALA 55 H 0.03 0.32 -0.36 -0.55 8.40 7.85 1xjhA12 ALA 55 HA 0.01 0.04 0.39 -0.75 4.34 4.04 1xjhA12 ALA 55 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1xjhA12 GLU 56 H 0.02 0.34 -0.30 -0.55 8.60 8.12 1xjhA12 GLU 56 HA 0.01 0.09 0.48 -0.75 4.29 4.12 1xjhA12 GLU 56 HB2 0.03 0.09 0.18 -0.04 2.09 2.34 1xjhA12 GLU 56 HB3 0.02 -0.03 0.01 -0.04 1.99 1.94 1xjhA12 GLU 56 HG2 0.01 0.00 0.00 -0.04 2.34 2.31 1xjhA12 GLU 56 HG3 0.01 0.10 0.04 -0.04 2.34 2.45 1xjhA12 ILE 57 H 0.03 0.52 -0.08 -0.55 8.25 8.17 1xjhA12 ILE 57 HA 0.01 -0.02 0.40 -0.75 4.18 3.82 1xjhA12 ILE 57 HB 0.01 0.11 0.18 -0.04 1.89 2.15 1xjhA12 ILE 57 HG12 0.03 -0.04 -0.02 -0.04 1.49 1.43 1xjhA12 ILE 57 HG13 0.05 0.07 0.03 -0.04 1.21 1.33 1xjhA12 ILE 57 HG23 -0.03 0.00 -0.14 -0.04 0.93 0.72 1xjhA12 ILE 57 HD13 0.09 -0.03 -0.12 -0.04 0.88 0.77 1xjhA12 ARG 58 H 0.00 0.57 -0.24 -0.55 8.46 8.24 1xjhA12 ARG 58 HA -0.01 -0.01 0.42 -0.75 4.34 4.00 1xjhA12 ARG 58 HB2 0.00 0.13 0.12 -0.04 1.90 2.12 1xjhA12 ARG 58 HB3 -0.00 -0.03 0.10 -0.04 1.80 1.82 1xjhA12 ARG 58 HG2 -0.01 0.01 0.02 -0.04 1.67 1.66 1xjhA12 ARG 58 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.57 1xjhA12 ARG 58 HD2 -0.01 -0.02 0.06 -0.04 3.22 3.21 1xjhA12 ARG 58 HD3 -0.01 -0.03 0.05 -0.04 3.22 3.19 1xjhA12 ASN 59 H 0.00 0.30 -0.65 -0.55 8.53 7.64 1xjhA12 ASN 59 HA 0.00 0.12 0.77 -0.75 4.76 4.90 1xjhA12 ASN 59 HB2 0.00 0.08 0.09 -0.04 2.88 3.01 1xjhA12 ASN 59 HB3 0.00 -0.05 0.15 -0.04 2.79 2.85 1xjhA12 ASN 59 HD21 0.00 0.55 0.00 -0.04 7.03 7.55 1xjhA12 ASN 59 HD22 0.00 -0.08 -0.08 -0.04 7.74 7.54 1xjhA12 ASN 60 H 0.00 0.07 0.05 -0.55 8.53 8.11 1xjhA12 ASN 60 HA 0.00 0.13 0.70 -0.75 4.76 4.84 1xjhA12 ASN 60 HB2 0.00 0.04 -0.19 -0.04 2.88 2.69 1xjhA12 ASN 60 HB3 0.01 0.00 -0.04 -0.04 2.79 2.72 1xjhA12 ASN 60 HD21 0.01 -0.04 -0.09 -0.04 7.03 6.86 1xjhA12 ASN 60 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 1xjhA12 ALA 61 H -0.00 0.35 0.32 -0.55 8.40 8.53 1xjhA12 ALA 61 HA -0.00 0.17 0.81 -0.75 4.34 4.56 1xjhA12 ALA 61 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.37 1xjhA12 SER 62 H -0.00 0.15 0.12 -0.55 8.46 8.18 1xjhA12 SER 62 HA -0.01 0.14 0.43 -0.75 4.49 4.30 1xjhA12 SER 62 HB2 -0.01 0.08 0.09 -0.04 3.95 4.07 1xjhA12 SER 62 HB3 -0.01 0.02 0.05 -0.04 3.93 3.96