============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 20 0.900 -12.830 2.197 5.906 -99.200 -91.000 HIS 29 0.900 1.922 8.662 1.941 -99.200 -91.000 TYR 34 0.840 -6.263 2.877 -8.533 -99.200 -91.000 HIS 45 0.900 -1.449 -2.670 -8.854 -99.200 -91.000 TYR 48 0.840 6.130 4.257 -5.990 -99.200 -91.000 HIS 60 0.900 7.057 4.743 8.622 -99.200 -91.000 PHE 67 1.000 -2.704 -2.670 8.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yjuA5 MET 1 HA 0.03 -0.08 0.21 -0.75 4.52 3.92 1yjuA5 MET 1 HB2 0.05 -0.03 0.06 -0.04 2.15 2.19 1yjuA5 MET 1 HB3 0.03 -0.01 -0.00 -0.04 2.03 2.01 1yjuA5 MET 1 HG2 0.07 -0.00 0.04 -0.04 2.63 2.70 1yjuA5 MET 1 HG3 0.16 -0.02 0.01 -0.04 2.56 2.67 1yjuA5 MET 1 HE3 0.04 0.00 -0.01 -0.04 2.10 2.09 1yjuA5 GLY 2 H 0.00 0.10 0.02 -0.55 8.43 8.01 1yjuA5 GLY 2 HA2 -0.01 -0.04 0.41 -0.51 4.01 3.85 1yjuA5 GLY 2 HA3 -0.01 0.07 0.72 -0.51 4.01 4.28 1yjuA5 ASP 3 H -0.01 0.54 -0.41 -0.55 8.40 7.98 1yjuA5 ASP 3 HA -0.05 0.05 0.61 -0.75 4.63 4.48 1yjuA5 ASP 3 HB2 -0.04 -0.04 0.05 -0.04 2.71 2.64 1yjuA5 ASP 3 HB3 -0.01 -0.03 0.03 -0.04 2.70 2.64 1yjuA5 GLY 4 H -0.17 0.26 0.22 -0.55 8.43 8.19 1yjuA5 GLY 4 HA2 -0.10 0.01 0.41 -0.51 4.01 3.83 1yjuA5 GLY 4 HA3 -0.42 0.02 0.40 -0.51 4.01 3.50 1yjuA5 VAL 5 H 0.03 0.11 0.26 -0.55 8.24 8.09 1yjuA5 VAL 5 HA 0.06 0.14 0.87 -0.75 4.13 4.44 1yjuA5 VAL 5 HB 0.03 0.20 0.12 -0.04 2.12 2.44 1yjuA5 VAL 5 HG13 0.00 -0.03 0.05 -0.04 0.97 0.95 1yjuA5 VAL 5 HG23 -0.26 -0.02 -0.01 -0.04 0.95 0.62 1yjuA5 LEU 6 H -0.06 0.80 0.18 -0.55 8.37 8.74 1yjuA5 LEU 6 HA -0.01 0.09 0.67 -0.75 4.35 4.34 1yjuA5 LEU 6 HB2 -0.11 0.03 -0.29 -0.04 1.64 1.23 1yjuA5 LEU 6 HB3 -0.09 -0.06 0.07 -0.04 1.64 1.52 1yjuA5 LEU 6 HG -0.32 -0.04 -0.05 -0.04 1.64 1.19 1yjuA5 LEU 6 HD13 -0.09 -0.01 -0.23 -0.04 0.93 0.57 1yjuA5 LEU 6 HD23 -0.35 0.00 -0.02 -0.04 0.89 0.48 1yjuA5 GLU 7 H -0.08 0.21 0.04 -0.55 8.60 8.23 1yjuA5 GLU 7 HA -0.09 0.33 1.11 -0.75 4.29 4.89 1yjuA5 GLU 7 HB2 -0.07 0.04 0.24 -0.04 2.09 2.26 1yjuA5 GLU 7 HB3 -0.03 0.00 0.05 -0.04 1.99 1.97 1yjuA5 GLU 7 HG2 -0.12 0.02 0.06 -0.04 2.34 2.26 1yjuA5 GLU 7 HG3 -0.44 -0.07 -0.13 -0.04 2.34 1.65 1yjuA5 LEU 8 H -0.03 0.65 0.25 -0.55 8.37 8.69 1yjuA5 LEU 8 HA -0.02 0.14 0.91 -0.75 4.35 4.63 1yjuA5 LEU 8 HB2 -0.01 -0.05 -0.38 -0.04 1.64 1.16 1yjuA5 LEU 8 HB3 -0.03 -0.07 -0.25 -0.04 1.64 1.25 1yjuA5 LEU 8 HG -0.03 0.15 0.03 -0.04 1.64 1.74 1yjuA5 LEU 8 HD13 -0.01 -0.04 -0.24 -0.04 0.93 0.60 1yjuA5 LEU 8 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.67 1yjuA5 VAL 9 H -0.01 0.73 0.25 -0.55 8.24 8.66 1yjuA5 VAL 9 HA -0.01 0.25 0.96 -0.75 4.13 4.58 1yjuA5 VAL 9 HB -0.00 0.01 0.16 -0.04 2.12 2.25 1yjuA5 VAL 9 HG13 -0.00 0.02 -0.11 -0.04 0.97 0.84 1yjuA5 VAL 9 HG23 -0.00 0.01 0.01 -0.04 0.95 0.93 1yjuA5 VAL 10 H -0.03 0.87 0.26 -0.55 8.24 8.80 1yjuA5 VAL 10 HA -0.00 0.22 0.91 -0.75 4.13 4.51 1yjuA5 VAL 10 HB -0.04 -0.05 -0.15 -0.04 2.12 1.83 1yjuA5 VAL 10 HG13 -0.10 -0.03 -0.35 -0.04 0.97 0.45 1yjuA5 VAL 10 HG23 -0.15 0.01 -0.09 -0.04 0.95 0.68 1yjuA5 ARG 11 H 0.03 0.75 0.33 -0.55 8.46 9.02 1yjuA5 ARG 11 HA -0.02 0.15 0.81 -0.75 4.34 4.53 1yjuA5 ARG 11 HB2 0.03 -0.02 -0.03 -0.04 1.90 1.84 1yjuA5 ARG 11 HB3 0.02 0.00 0.03 -0.04 1.80 1.82 1yjuA5 ARG 11 HG2 -0.00 0.11 -0.08 -0.04 1.67 1.65 1yjuA5 ARG 11 HG3 0.00 -0.05 -0.59 -0.04 1.67 0.99 1yjuA5 ARG 11 HD2 0.01 -0.02 -0.12 -0.04 3.22 3.05 1yjuA5 ARG 11 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 1yjuA5 GLY 12 H 0.03 0.21 0.07 -0.55 8.43 8.20 1yjuA5 GLY 12 HA2 0.09 0.04 0.39 -0.51 4.01 4.01 1yjuA5 GLY 12 HA3 0.22 0.25 0.79 -0.51 4.01 4.77 1yjuA5 MET 13 H -0.06 0.15 -0.62 -0.55 8.47 7.38 1yjuA5 MET 13 HA -0.05 0.03 0.27 -0.75 4.52 4.01 1yjuA5 MET 13 HB2 -0.43 -0.05 -0.22 -0.04 2.15 1.41 1yjuA5 MET 13 HB3 -1.24 0.07 -0.11 -0.04 2.03 0.71 1yjuA5 MET 13 HG2 -0.32 0.04 -0.30 -0.04 2.63 2.01 1yjuA5 MET 13 HG3 -0.17 -0.07 -0.13 -0.04 2.56 2.15 1yjuA5 MET 13 HE3 -0.17 -0.01 -0.23 -0.04 2.10 1.64 1yjuA5 THR 14 H 0.07 0.19 0.23 -0.55 8.28 8.22 1yjuA5 THR 14 HA -0.01 0.11 0.83 -0.75 4.39 4.56 1yjuA5 THR 14 HB 0.01 -0.03 0.05 -0.04 4.32 4.30 1yjuA5 THR 14 HG23 0.03 0.08 0.05 -0.04 1.22 1.34 1yjuA5 CYS 15 H -0.03 0.24 0.10 -0.55 8.50 8.26 1yjuA5 CYS 15 HA -0.03 0.10 0.35 -0.75 4.58 4.25 1yjuA5 CYS 15 HB2 -0.02 0.13 -0.30 -0.04 2.97 2.75 1yjuA5 CYS 15 HB3 -0.03 -0.05 0.12 -0.04 2.97 2.97 1yjuA5 ALA 16 H -0.04 0.20 0.16 -0.55 8.40 8.18 1yjuA5 ALA 16 HA -0.06 0.06 0.42 -0.75 4.34 4.01 1yjuA5 ALA 16 HB3 -0.09 0.04 0.12 -0.04 1.41 1.44 1yjuA5 SER 17 H -0.06 0.06 -0.34 -0.55 8.46 7.57 1yjuA5 SER 17 HA -0.13 0.08 0.47 -0.75 4.49 4.16 1yjuA5 SER 17 HB2 0.04 0.05 0.02 -0.04 3.95 4.02 1yjuA5 SER 17 HB3 -0.04 -0.02 0.07 -0.04 3.93 3.91 1yjuA5 CYS 18 H 0.02 0.60 0.03 -0.55 8.50 8.59 1yjuA5 CYS 18 HA 0.17 0.08 0.42 -0.75 4.58 4.49 1yjuA5 CYS 18 HB2 -0.06 0.01 -0.16 -0.04 2.97 2.72 1yjuA5 CYS 18 HB3 -0.23 -0.02 -0.03 -0.04 2.97 2.66 1yjuA5 VAL 19 H -0.03 0.60 -0.29 -0.55 8.24 7.96 1yjuA5 VAL 19 HA -0.07 0.00 0.33 -0.75 4.13 3.65 1yjuA5 VAL 19 HB -0.02 0.00 0.08 -0.04 2.12 2.14 1yjuA5 VAL 19 HG13 -0.00 -0.00 -0.03 -0.04 0.97 0.89 1yjuA5 VAL 19 HG23 -0.05 0.00 -0.11 -0.04 0.95 0.75 1yjuA5 HIS 20 H 0.11 0.74 0.00 -0.55 8.41 8.72 1yjuA5 HIS 20 HA -0.02 -0.03 0.30 -0.75 4.63 4.13 1yjuA5 HIS 20 HB2 -0.01 -0.03 0.11 -0.04 3.26 3.30 1yjuA5 HIS 20 HB3 -0.01 0.02 0.15 -0.04 3.20 3.32 1yjuA5 HIS 20 HD2 -0.00 -0.02 -0.00 -0.04 6.97 6.90 1yjuA5 HIS 20 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 1yjuA5 LYS 21 H 0.24 0.51 -0.35 -0.55 8.42 8.26 1yjuA5 LYS 21 HA -0.04 0.02 0.44 -0.75 4.32 3.98 1yjuA5 LYS 21 HB2 0.16 0.07 0.10 -0.04 1.87 2.15 1yjuA5 LYS 21 HB3 0.18 0.06 0.17 -0.04 1.79 2.16 1yjuA5 LYS 21 HG2 0.12 -0.02 -0.05 -0.04 1.46 1.48 1yjuA5 LYS 21 HG3 0.09 0.01 -0.18 -0.04 1.46 1.34 1yjuA5 LYS 21 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 1yjuA5 LYS 21 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.66 1yjuA5 LYS 21 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1yjuA5 LYS 21 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1yjuA5 ILE 22 H 0.07 0.67 -0.07 -0.55 8.25 8.36 1yjuA5 ILE 22 HA 0.09 0.04 0.38 -0.75 4.18 3.94 1yjuA5 ILE 22 HB -0.04 0.13 0.20 -0.04 1.89 2.15 1yjuA5 ILE 22 HG12 0.12 -0.01 0.00 -0.04 1.49 1.55 1yjuA5 ILE 22 HG13 0.08 0.09 0.07 -0.04 1.21 1.40 1yjuA5 ILE 22 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.70 1yjuA5 ILE 22 HD13 -0.62 -0.04 -0.16 -0.04 0.88 0.02 1yjuA5 GLU 23 H 0.00 0.54 -0.05 -0.55 8.60 8.54 1yjuA5 GLU 23 HA -0.02 -0.04 0.21 -0.75 4.29 3.68 1yjuA5 GLU 23 HB2 -0.00 0.04 0.11 -0.04 2.09 2.20 1yjuA5 GLU 23 HB3 -0.05 0.03 -0.01 -0.04 1.99 1.92 1yjuA5 GLU 23 HG2 -0.05 -0.09 -0.11 -0.04 2.34 2.05 1yjuA5 GLU 23 HG3 -0.02 0.12 0.05 -0.04 2.34 2.45 1yjuA5 SER 24 H -0.04 0.63 -0.12 -0.55 8.46 8.38 1yjuA5 SER 24 HA -0.05 -0.00 0.33 -0.75 4.49 4.02 1yjuA5 SER 24 HB2 -0.16 -0.07 0.13 -0.04 3.95 3.82 1yjuA5 SER 24 HB3 -0.14 0.08 0.14 -0.04 3.93 3.97 1yjuA5 SER 25 H -0.03 0.58 -0.23 -0.55 8.46 8.24 1yjuA5 SER 25 HA -0.05 -0.02 0.38 -0.75 4.49 4.05 1yjuA5 SER 25 HB2 -0.01 0.08 0.11 -0.04 3.95 4.09 1yjuA5 SER 25 HB3 -0.01 0.02 0.09 -0.04 3.93 3.99 1yjuA5 LEU 26 H 0.00 0.67 -0.09 -0.55 8.37 8.40 1yjuA5 LEU 26 HA 0.09 -0.05 0.39 -0.75 4.35 4.03 1yjuA5 LEU 26 HB2 0.03 0.10 0.05 -0.04 1.64 1.79 1yjuA5 LEU 26 HB3 0.10 -0.08 -0.05 -0.04 1.64 1.56 1yjuA5 LEU 26 HG 0.23 -0.08 0.01 -0.04 1.64 1.76 1yjuA5 LEU 26 HD13 0.04 0.02 -0.11 -0.04 0.93 0.84 1yjuA5 LEU 26 HD23 0.04 -0.03 -0.11 -0.04 0.89 0.75 1yjuA5 THR 27 H 0.01 0.69 -0.12 -0.55 8.28 8.30 1yjuA5 THR 27 HA 0.05 0.03 0.44 -0.75 4.39 4.16 1yjuA5 THR 27 HB -0.01 0.06 0.15 -0.04 4.32 4.47 1yjuA5 THR 27 HG23 0.01 -0.02 0.01 -0.04 1.22 1.18 1yjuA5 LYS 28 H 0.14 0.59 -0.11 -0.55 8.42 8.49 1yjuA5 LYS 28 HA 0.04 0.06 0.62 -0.75 4.32 4.28 1yjuA5 LYS 28 HB2 -0.04 0.01 0.10 -0.04 1.87 1.90 1yjuA5 LYS 28 HB3 -0.00 -0.12 0.01 -0.04 1.79 1.64 1yjuA5 LYS 28 HG2 -0.01 0.11 -0.71 -0.04 1.46 0.81 1yjuA5 LYS 28 HG3 -0.04 -0.08 -0.01 -0.04 1.46 1.29 1yjuA5 LYS 28 HD2 0.00 -0.01 0.16 -0.04 1.69 1.80 1yjuA5 LYS 28 HD3 -0.02 0.08 -0.02 -0.04 1.68 1.69 1yjuA5 LYS 28 HE2 -0.01 -0.07 0.01 -0.04 2.99 2.88 1yjuA5 LYS 28 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.88 1yjuA5 HIS 29 H 0.20 0.26 0.16 -0.55 8.41 8.48 1yjuA5 HIS 29 HA 0.02 0.03 0.51 -0.75 4.63 4.44 1yjuA5 HIS 29 HB2 0.02 -0.02 0.07 -0.04 3.26 3.29 1yjuA5 HIS 29 HB3 0.02 0.05 0.13 -0.04 3.20 3.35 1yjuA5 HIS 29 HD2 0.01 0.21 0.30 -0.04 6.97 7.45 1yjuA5 HIS 29 HE1 0.02 0.05 -0.38 -0.04 7.75 7.39 1yjuA5 ARG 30 H 0.08 0.16 0.24 -0.55 8.46 8.39 1yjuA5 ARG 30 HA 0.05 0.15 -0.04 -0.75 4.34 3.74 1yjuA5 ARG 30 HB2 0.03 -0.04 0.21 -0.04 1.90 2.07 1yjuA5 ARG 30 HB3 0.03 -0.01 0.20 -0.04 1.80 1.98 1yjuA5 ARG 30 HG2 0.04 0.09 0.07 -0.04 1.67 1.83 1yjuA5 ARG 30 HG3 0.05 0.03 0.21 -0.04 1.67 1.92 1yjuA5 ARG 30 HD2 0.03 0.01 0.06 -0.04 3.22 3.28 1yjuA5 ARG 30 HD3 0.03 -0.05 0.08 -0.04 3.22 3.24 1yjuA5 GLY 31 H -0.03 0.57 0.35 -0.55 8.43 8.76 1yjuA5 GLY 31 HA2 0.02 0.15 0.50 -0.51 4.01 4.17 1yjuA5 GLY 31 HA3 0.01 -0.04 0.29 -0.51 4.01 3.76 1yjuA5 ILE 32 H -0.01 0.29 0.22 -0.55 8.25 8.21 1yjuA5 ILE 32 HA 0.10 0.01 0.82 -0.75 4.18 4.36 1yjuA5 ILE 32 HB -0.13 -0.08 0.09 -0.04 1.89 1.73 1yjuA5 ILE 32 HG12 0.01 -0.07 -0.02 -0.04 1.49 1.37 1yjuA5 ILE 32 HG13 0.05 0.00 -0.07 -0.04 1.21 1.15 1yjuA5 ILE 32 HG23 0.08 0.01 0.10 -0.04 0.93 1.08 1yjuA5 ILE 32 HD13 0.05 0.01 -0.32 -0.04 0.88 0.58 1yjuA5 LEU 33 H 0.13 0.45 0.45 -0.55 8.37 8.86 1yjuA5 LEU 33 HA 0.08 0.09 0.48 -0.75 4.35 4.26 1yjuA5 LEU 33 HB2 0.12 0.01 -0.22 -0.04 1.64 1.51 1yjuA5 LEU 33 HB3 0.10 -0.01 -0.11 -0.04 1.64 1.58 1yjuA5 LEU 33 HG 0.05 -0.04 -0.18 -0.04 1.64 1.43 1yjuA5 LEU 33 HD13 0.01 0.00 -0.17 -0.04 0.93 0.73 1yjuA5 LEU 33 HD23 0.04 0.01 -0.11 -0.04 0.89 0.78 1yjuA5 TYR 34 H 0.18 0.53 0.25 -0.55 8.29 8.70 1yjuA5 TYR 34 HA 0.05 0.17 0.75 -0.75 4.56 4.77 1yjuA5 TYR 34 HB2 0.05 0.03 -0.29 -0.04 3.06 2.81 1yjuA5 TYR 34 HB3 0.10 -0.05 -0.07 -0.04 2.98 2.91 1yjuA5 TYR 34 HD2 0.04 0.05 -0.12 -0.04 7.15 7.08 1yjuA5 TYR 34 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.71 1yjuA5 CYS 35 H -0.85 0.30 0.15 -0.55 8.50 7.55 1yjuA5 CYS 35 HA -0.06 0.14 0.80 -0.75 4.58 4.71 1yjuA5 CYS 35 HB2 -0.07 -0.06 -0.02 -0.04 2.97 2.78 1yjuA5 CYS 35 HB3 -0.06 0.05 -0.16 -0.04 2.97 2.76 1yjuA5 SER 36 H 0.00 0.57 0.06 -0.55 8.46 8.54 1yjuA5 SER 36 HA -0.07 0.04 0.32 -0.75 4.49 4.03 1yjuA5 SER 36 HB2 0.06 0.13 0.06 -0.04 3.95 4.15 1yjuA5 SER 36 HB3 0.09 0.02 0.16 -0.04 3.93 4.16 1yjuA5 VAL 37 H -0.03 0.20 -0.00 -0.55 8.24 7.86 1yjuA5 VAL 37 HA -0.01 0.21 1.04 -0.75 4.13 4.62 1yjuA5 VAL 37 HB -0.04 0.01 -0.01 -0.04 2.12 2.04 1yjuA5 VAL 37 HG13 -0.05 0.01 0.11 -0.04 0.97 1.00 1yjuA5 VAL 37 HG23 -0.09 -0.00 -0.23 -0.04 0.95 0.59 1yjuA5 ALA 38 H 0.01 0.61 0.23 -0.55 8.40 8.71 1yjuA5 ALA 38 HA -0.00 0.04 0.48 -0.75 4.34 4.10 1yjuA5 ALA 38 HB3 0.02 0.03 0.12 -0.04 1.41 1.55 1yjuA5 LEU 39 H -0.03 0.62 0.22 -0.55 8.37 8.63 1yjuA5 LEU 39 HA -0.05 0.09 0.41 -0.75 4.35 4.05 1yjuA5 LEU 39 HB2 -0.05 0.07 0.07 -0.04 1.64 1.69 1yjuA5 LEU 39 HB3 -0.03 -0.03 0.10 -0.04 1.64 1.64 1yjuA5 LEU 39 HG -0.04 0.07 0.06 -0.04 1.64 1.69 1yjuA5 LEU 39 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.77 1yjuA5 LEU 39 HD23 -0.02 0.01 -0.19 -0.04 0.89 0.65 1yjuA5 ALA 40 H -0.01 0.07 -0.28 -0.55 8.40 7.63 1yjuA5 ALA 40 HA -0.01 0.08 0.35 -0.75 4.34 4.00 1yjuA5 ALA 40 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 1yjuA5 THR 41 H -0.00 0.36 -0.37 -0.55 8.28 7.72 1yjuA5 THR 41 HA 0.00 0.16 0.71 -0.75 4.39 4.51 1yjuA5 THR 41 HB 0.01 0.00 0.09 -0.04 4.32 4.39 1yjuA5 THR 41 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 1yjuA5 ASN 42 H -0.02 0.41 -0.31 -0.55 8.53 8.06 1yjuA5 ASN 42 HA -0.04 -0.07 0.34 -0.75 4.76 4.24 1yjuA5 ASN 42 HB2 -0.01 -0.01 -0.19 -0.04 2.88 2.63 1yjuA5 ASN 42 HB3 -0.02 -0.01 0.29 -0.04 2.79 3.01 1yjuA5 ASN 42 HD21 -0.05 0.53 0.26 -0.04 7.03 7.74 1yjuA5 ASN 42 HD22 -0.04 -0.09 0.09 -0.04 7.74 7.65 1yjuA5 LYS 43 H -0.01 0.42 -0.30 -0.55 8.42 7.97 1yjuA5 LYS 43 HA -0.01 0.23 1.04 -0.75 4.32 4.82 1yjuA5 LYS 43 HB2 0.01 0.14 -0.21 -0.04 1.87 1.76 1yjuA5 LYS 43 HB3 0.02 -0.09 -0.12 -0.04 1.79 1.56 1yjuA5 LYS 43 HG2 0.02 0.13 -0.30 -0.04 1.46 1.26 1yjuA5 LYS 43 HG3 0.03 -0.02 -0.19 -0.04 1.46 1.24 1yjuA5 LYS 43 HD2 0.07 -0.16 -0.30 -0.04 1.69 1.26 1yjuA5 LYS 43 HD3 0.12 0.01 -0.28 -0.04 1.68 1.49 1yjuA5 LYS 43 HE2 0.05 0.02 -0.05 -0.04 2.99 2.97 1yjuA5 LYS 43 HE3 0.09 -0.05 -0.03 -0.04 2.99 2.96 1yjuA5 ALA 44 H -0.01 0.79 0.22 -0.55 8.40 8.85 1yjuA5 ALA 44 HA 0.01 0.05 0.86 -0.75 4.34 4.51 1yjuA5 ALA 44 HB3 -0.02 -0.01 -0.00 -0.04 1.41 1.34 1yjuA5 HIS 45 H 0.12 0.67 0.22 -0.55 8.41 8.88 1yjuA5 HIS 45 HA 0.04 0.16 0.82 -0.75 4.63 4.89 1yjuA5 HIS 45 HB2 0.04 -0.04 0.11 -0.04 3.26 3.33 1yjuA5 HIS 45 HB3 0.08 -0.02 0.22 -0.04 3.20 3.44 1yjuA5 HIS 45 HD2 0.16 -0.06 -0.64 -0.04 6.97 6.39 1yjuA5 HIS 45 HE1 0.04 -0.00 -0.04 -0.04 7.75 7.70 1yjuA5 ILE 46 H -0.03 0.84 0.19 -0.55 8.25 8.70 1yjuA5 ILE 46 HA 0.12 0.25 0.91 -0.75 4.18 4.70 1yjuA5 ILE 46 HB -0.04 0.04 0.11 -0.04 1.89 1.96 1yjuA5 ILE 46 HG12 -0.01 -0.03 -0.03 -0.04 1.49 1.37 1yjuA5 ILE 46 HG13 0.01 0.09 0.10 -0.04 1.21 1.37 1yjuA5 ILE 46 HG23 0.01 0.00 -0.15 -0.04 0.93 0.74 1yjuA5 ILE 46 HD13 0.00 -0.01 -0.29 -0.04 0.88 0.54 1yjuA5 LYS 47 H 0.20 0.74 0.33 -0.55 8.42 9.13 1yjuA5 LYS 47 HA 0.23 0.24 0.55 -0.75 4.32 4.59 1yjuA5 LYS 47 HB2 0.23 -0.12 0.00 -0.04 1.87 1.94 1yjuA5 LYS 47 HB3 0.15 0.16 -0.02 -0.04 1.79 2.04 1yjuA5 LYS 47 HG2 0.31 0.07 -0.13 -0.04 1.46 1.67 1yjuA5 LYS 47 HG3 0.46 -0.08 -0.36 -0.04 1.46 1.44 1yjuA5 LYS 47 HD2 0.18 0.24 -0.10 -0.04 1.69 1.98 1yjuA5 LYS 47 HD3 0.35 -0.06 -0.11 -0.04 1.68 1.82 1yjuA5 LYS 47 HE2 -0.04 -0.01 -0.07 -0.04 2.99 2.82 1yjuA5 LYS 47 HE3 0.05 -0.08 -0.12 -0.04 2.99 2.80 1yjuA5 TYR 48 H 0.16 0.89 0.29 -0.55 8.29 9.07 1yjuA5 TYR 48 HA 0.01 -0.03 0.91 -0.75 4.56 4.70 1yjuA5 TYR 48 HB2 -0.03 0.14 0.02 -0.04 3.06 3.15 1yjuA5 TYR 48 HB3 -0.01 -0.04 -0.38 -0.04 2.98 2.51 1yjuA5 TYR 48 HD2 -0.02 0.06 -0.41 -0.04 7.15 6.73 1yjuA5 TYR 48 HE2 -0.02 0.06 -0.37 -0.04 6.85 6.48 1yjuA5 ASP 49 H 0.02 0.73 0.28 -0.55 8.40 8.88 1yjuA5 ASP 49 HA -0.23 0.14 0.79 -0.75 4.63 4.58 1yjuA5 ASP 49 HB2 -0.02 0.03 0.32 -0.04 2.71 2.99 1yjuA5 ASP 49 HB3 -0.06 -0.04 0.12 -0.04 2.70 2.68 1yjuA5 PRO 50 HA 0.04 0.21 0.42 -0.51 4.44 4.60 1yjuA5 PRO 50 HB2 -0.04 0.02 0.22 -0.04 2.28 2.44 1yjuA5 PRO 50 HB3 -0.19 -0.01 0.08 -0.04 2.02 1.86 1yjuA5 PRO 50 HG2 -0.15 0.04 0.14 -0.04 2.03 2.01 1yjuA5 PRO 50 HG3 -0.24 0.04 0.11 -0.04 2.03 1.90 1yjuA5 PRO 50 HD2 -0.29 0.09 0.28 -0.04 3.68 3.71 1yjuA5 PRO 50 HD3 -0.90 0.22 0.09 -0.04 3.65 3.02 1yjuA5 GLU 51 H -0.00 0.49 0.40 -0.55 8.60 8.94 1yjuA5 GLU 51 HA 0.00 0.06 0.47 -0.75 4.29 4.07 1yjuA5 GLU 51 HB2 -0.01 -0.00 -0.00 -0.04 2.09 2.03 1yjuA5 GLU 51 HB3 -0.02 0.14 0.04 -0.04 1.99 2.11 1yjuA5 GLU 51 HG2 -0.06 -0.07 -0.45 -0.04 2.34 1.72 1yjuA5 GLU 51 HG3 -0.03 -0.04 -0.03 -0.04 2.34 2.20 1yjuA5 ILE 52 H -0.01 0.21 0.23 -0.55 8.25 8.14 1yjuA5 ILE 52 HA 0.01 0.13 0.66 -0.75 4.18 4.23 1yjuA5 ILE 52 HB 0.01 0.04 0.14 -0.04 1.89 2.04 1yjuA5 ILE 52 HG12 -0.01 -0.06 0.22 -0.04 1.49 1.59 1yjuA5 ILE 52 HG13 0.01 -0.00 0.13 -0.04 1.21 1.31 1yjuA5 ILE 52 HG23 -0.00 -0.00 0.03 -0.04 0.93 0.92 1yjuA5 ILE 52 HD13 0.00 0.05 0.13 -0.04 0.88 1.02 1yjuA5 ILE 53 H 0.04 0.25 0.14 -0.55 8.25 8.13 1yjuA5 ILE 53 HA 0.02 0.11 0.41 -0.75 4.18 3.97 1yjuA5 ILE 53 HB -0.01 0.06 -0.24 -0.04 1.89 1.65 1yjuA5 ILE 53 HG12 -0.09 -0.01 0.04 -0.04 1.49 1.38 1yjuA5 ILE 53 HG13 -0.04 0.04 0.09 -0.04 1.21 1.26 1yjuA5 ILE 53 HG23 0.11 0.04 -0.25 -0.04 0.93 0.79 1yjuA5 ILE 53 HD13 -0.43 -0.01 -0.11 -0.04 0.88 0.28 1yjuA5 GLY 54 H 0.02 0.08 0.08 -0.55 8.43 8.07 1yjuA5 GLY 54 HA2 0.13 0.26 0.74 -0.51 4.01 4.63 1yjuA5 GLY 54 HA3 0.04 -0.02 0.30 -0.51 4.01 3.82 1yjuA5 PRO 55 HA -0.48 0.14 0.50 -0.51 4.44 4.08 1yjuA5 PRO 55 HB2 -0.08 0.04 -0.03 -0.04 2.28 2.17 1yjuA5 PRO 55 HB3 -0.11 0.11 0.08 -0.04 2.02 2.06 1yjuA5 PRO 55 HG2 0.02 -0.01 0.10 -0.04 2.03 2.09 1yjuA5 PRO 55 HG3 0.08 0.14 0.08 -0.04 2.03 2.28 1yjuA5 PRO 55 HD2 0.07 0.10 0.23 -0.04 3.68 4.05 1yjuA5 PRO 55 HD3 0.24 0.24 0.15 -0.04 3.65 4.23 1yjuA5 ARG 56 H -0.01 0.17 -0.14 -0.55 8.46 7.93 1yjuA5 ARG 56 HA 0.02 0.07 0.34 -0.75 4.34 4.01 1yjuA5 ARG 56 HB2 0.01 -0.04 0.06 -0.04 1.90 1.89 1yjuA5 ARG 56 HB3 0.01 0.08 -0.09 -0.04 1.80 1.76 1yjuA5 ARG 56 HG2 0.01 0.06 0.01 -0.04 1.67 1.71 1yjuA5 ARG 56 HG3 0.02 0.03 0.02 -0.04 1.67 1.71 1yjuA5 ARG 56 HD2 0.01 -0.08 -0.01 -0.04 3.22 3.09 1yjuA5 ARG 56 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 1yjuA5 ASP 57 H 0.00 0.06 -0.31 -0.55 8.40 7.61 1yjuA5 ASP 57 HA 0.10 0.08 0.28 -0.75 4.63 4.33 1yjuA5 ASP 57 HB2 -0.05 0.08 0.05 -0.04 2.71 2.75 1yjuA5 ASP 57 HB3 0.15 0.07 0.01 -0.04 2.70 2.90 1yjuA5 ILE 58 H -0.06 0.25 -0.24 -0.55 8.25 7.65 1yjuA5 ILE 58 HA 0.19 0.08 0.39 -0.75 4.18 4.09 1yjuA5 ILE 58 HB -0.19 0.07 0.11 -0.04 1.89 1.84 1yjuA5 ILE 58 HG12 -0.15 0.01 -0.04 -0.04 1.49 1.27 1yjuA5 ILE 58 HG13 -0.14 0.03 0.00 -0.04 1.21 1.07 1yjuA5 ILE 58 HG23 -0.04 -0.00 -0.15 -0.04 0.93 0.69 1yjuA5 ILE 58 HD13 -0.27 -0.03 -0.08 -0.04 0.88 0.47 1yjuA5 ILE 59 H -0.03 0.63 -0.10 -0.55 8.25 8.21 1yjuA5 ILE 59 HA 0.01 -0.03 0.29 -0.75 4.18 3.69 1yjuA5 ILE 59 HB 0.02 0.04 0.08 -0.04 1.89 1.99 1yjuA5 ILE 59 HG12 -0.03 -0.07 -0.08 -0.04 1.49 1.28 1yjuA5 ILE 59 HG13 -0.07 0.07 -0.01 -0.04 1.21 1.15 1yjuA5 ILE 59 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 1yjuA5 ILE 59 HD13 -0.03 -0.03 -0.20 -0.04 0.88 0.58 1yjuA5 HIS 60 H 0.13 0.72 -0.10 -0.55 8.41 8.61 1yjuA5 HIS 60 HA 0.01 -0.03 0.31 -0.75 4.63 4.17 1yjuA5 HIS 60 HB2 0.01 -0.04 0.07 -0.04 3.26 3.26 1yjuA5 HIS 60 HB3 0.03 0.10 0.11 -0.04 3.20 3.39 1yjuA5 HIS 60 HD2 -0.00 -0.03 0.00 -0.04 6.97 6.90 1yjuA5 HIS 60 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.65 1yjuA5 THR 61 H 0.14 0.60 -0.21 -0.55 8.28 8.26 1yjuA5 THR 61 HA -0.03 0.00 0.35 -0.75 4.39 3.96 1yjuA5 THR 61 HB 0.10 0.05 0.14 -0.04 4.32 4.57 1yjuA5 THR 61 HG23 -0.13 -0.01 -0.11 -0.04 1.22 0.92 1yjuA5 ILE 62 H 0.04 0.63 -0.16 -0.55 8.25 8.22 1yjuA5 ILE 62 HA 0.16 -0.02 0.40 -0.75 4.18 3.97 1yjuA5 ILE 62 HB 0.06 0.11 0.13 -0.04 1.89 2.14 1yjuA5 ILE 62 HG12 0.07 -0.05 -0.04 -0.04 1.49 1.44 1yjuA5 ILE 62 HG13 0.06 0.20 -0.01 -0.04 1.21 1.41 1yjuA5 ILE 62 HG23 0.16 -0.03 -0.19 -0.04 0.93 0.83 1yjuA5 ILE 62 HD13 0.01 -0.04 -0.11 -0.04 0.88 0.70 1yjuA5 GLU 63 H -0.01 0.62 -0.02 -0.55 8.60 8.66 1yjuA5 GLU 63 HA 0.03 -0.08 0.12 -0.75 4.29 3.61 1yjuA5 GLU 63 HB2 -0.04 0.11 0.09 -0.04 2.09 2.20 1yjuA5 GLU 63 HB3 -0.00 -0.13 0.01 -0.04 1.99 1.82 1yjuA5 GLU 63 HG2 -0.11 0.13 0.11 -0.04 2.34 2.43 1yjuA5 GLU 63 HG3 -0.19 0.05 0.02 -0.04 2.34 2.18 1yjuA5 SER 64 H -0.26 0.60 -0.17 -0.55 8.46 8.08 1yjuA5 SER 64 HA -0.21 -0.04 0.20 -0.75 4.49 3.68 1yjuA5 SER 64 HB2 -0.72 -0.08 0.08 -0.04 3.95 3.19 1yjuA5 SER 64 HB3 -0.30 0.08 0.04 -0.04 3.93 3.70 1yjuA5 LEU 65 H -0.18 0.48 -0.35 -0.55 8.37 7.76 1yjuA5 LEU 65 HA -0.18 0.02 0.73 -0.75 4.35 4.17 1yjuA5 LEU 65 HB2 -0.32 0.06 0.21 -0.04 1.64 1.55 1yjuA5 LEU 65 HB3 -0.23 -0.10 0.01 -0.04 1.64 1.27 1yjuA5 LEU 65 HG -0.07 0.16 0.06 -0.04 1.64 1.74 1yjuA5 LEU 65 HD13 0.13 -0.03 -0.05 -0.04 0.93 0.93 1yjuA5 LEU 65 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.77 1yjuA5 GLY 66 H -1.31 0.11 0.08 -0.55 8.43 6.77 1yjuA5 GLY 66 HA2 -0.34 0.14 0.23 -0.51 4.01 3.52 1yjuA5 GLY 66 HA3 -0.53 -0.08 0.46 -0.51 4.01 3.35 1yjuA5 PHE 67 H -0.44 0.54 0.28 -0.55 8.34 8.17 1yjuA5 PHE 67 HA -0.02 0.16 0.95 -0.75 4.62 4.96 1yjuA5 PHE 67 HB2 -0.03 -0.00 -0.24 -0.04 3.15 2.84 1yjuA5 PHE 67 HB3 -0.02 0.09 0.14 -0.04 3.06 3.23 1yjuA5 PHE 67 HD2 -0.02 0.11 -0.18 -0.04 7.28 7.15 1yjuA5 PHE 67 HE2 -0.01 0.02 -0.10 -0.04 7.38 7.25 1yjuA5 PHE 67 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.23 1yjuA5 GLU 68 H 0.17 0.65 0.39 -0.55 8.60 9.27 1yjuA5 GLU 68 HA 0.04 0.16 0.72 -0.75 4.29 4.45 1yjuA5 GLU 68 HB2 0.03 0.06 0.06 -0.04 2.09 2.20 1yjuA5 GLU 68 HB3 0.05 -0.06 0.08 -0.04 1.99 2.02 1yjuA5 GLU 68 HG2 0.02 -0.00 -0.06 -0.04 2.34 2.25 1yjuA5 GLU 68 HG3 0.02 -0.00 -0.26 -0.04 2.34 2.06 1yjuA5 ALA 69 H 0.03 0.27 0.13 -0.55 8.40 8.28 1yjuA5 ALA 69 HA 0.02 0.27 0.87 -0.75 4.34 4.75 1yjuA5 ALA 69 HB3 0.04 0.00 -0.08 -0.04 1.41 1.32 1yjuA5 SER 70 H 0.00 0.72 0.20 -0.55 8.46 8.83 1yjuA5 SER 70 HA 0.00 0.04 0.72 -0.75 4.49 4.51 1yjuA5 SER 70 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.88 1yjuA5 SER 70 HB3 0.00 0.09 -0.01 -0.04 3.93 3.97 1yjuA5 LEU 71 H -0.01 0.10 0.10 -0.55 8.37 8.02 1yjuA5 LEU 71 HA -0.02 0.13 0.49 -0.75 4.35 4.20 1yjuA5 LEU 71 HB2 -0.01 -0.05 0.13 -0.04 1.64 1.68 1yjuA5 LEU 71 HB3 -0.00 0.04 -0.09 -0.04 1.64 1.55 1yjuA5 LEU 71 HG -0.04 -0.06 -0.02 -0.04 1.64 1.48 1yjuA5 LEU 71 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1yjuA5 LEU 71 HD23 -0.01 0.05 -0.03 -0.04 0.89 0.86 1yjuA5 VAL 72 H -0.01 0.81 0.54 -0.55 8.24 9.03 1yjuA5 VAL 72 HA -0.00 0.10 0.72 -0.75 4.13 4.20 1yjuA5 VAL 72 HB 0.00 0.02 -0.09 -0.04 2.12 2.01 1yjuA5 VAL 72 HG13 -0.00 0.03 -0.08 -0.04 0.97 0.88 1yjuA5 VAL 72 HG23 -0.00 -0.03 -0.14 -0.04 0.95 0.74 1yjuA5 LYS 73 H 0.00 0.17 0.05 -0.55 8.42 8.08 1yjuA5 LYS 73 HA 0.00 0.16 0.88 -0.75 4.32 4.60 1yjuA5 LYS 73 HB2 0.00 -0.04 0.18 -0.04 1.87 1.98 1yjuA5 LYS 73 HB3 0.01 0.04 0.06 -0.04 1.79 1.85 1yjuA5 LYS 73 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1yjuA5 LYS 73 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1yjuA5 LYS 73 HD2 0.00 0.01 0.06 -0.04 1.69 1.72 1yjuA5 LYS 73 HD3 0.01 -0.03 0.03 -0.04 1.68 1.64 1yjuA5 LYS 73 HE2 0.01 0.29 0.06 -0.04 2.99 3.30 1yjuA5 LYS 73 HE3 0.01 -0.04 0.05 -0.04 2.99 2.97 1yjuA5 ILE 74 H 0.00 0.39 -0.09 -0.55 8.25 8.00 1yjuA5 ILE 74 HA 0.01 0.11 0.69 -0.75 4.18 4.23 1yjuA5 ILE 74 HB 0.01 0.01 0.04 -0.04 1.89 1.91 1yjuA5 ILE 74 HG12 0.03 0.10 -0.04 -0.04 1.49 1.54 1yjuA5 ILE 74 HG13 0.02 0.01 0.06 -0.04 1.21 1.26 1yjuA5 ILE 74 HG23 0.03 -0.00 -0.04 -0.04 0.93 0.87 1yjuA5 ILE 74 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.83 1yjuA5 GLU 75 H 0.02 0.35 -0.01 -0.55 8.60 8.41 1yjuA5 GLU 75 HA 0.02 0.20 0.46 -0.75 4.29 4.22 1yjuA5 GLU 75 HB2 0.01 -0.00 0.05 -0.04 2.09 2.10 1yjuA5 GLU 75 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 1yjuA5 GLU 75 HG2 0.01 0.04 -0.27 -0.04 2.34 2.09 1yjuA5 GLU 75 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.24