============================================================================= 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 -12.585 2.300 5.344 -99.200 -91.000 HIS 29 0.900 1.913 8.198 1.897 -99.200 -91.000 TYR 34 0.840 -6.785 2.230 -8.240 -99.200 -91.000 HIS 45 0.900 -1.897 -2.681 -9.297 -99.200 -91.000 TYR 48 0.840 4.752 4.194 -5.252 -99.200 -91.000 HIS 60 0.900 7.183 5.579 8.741 -99.200 -91.000 PHE 67 1.000 -2.975 -2.933 8.752 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yjuA28 MET 1 HA -0.03 0.08 0.20 -0.75 4.52 4.01 1yjuA28 MET 1 HB2 -0.03 -0.00 0.08 -0.04 2.15 2.16 1yjuA28 MET 1 HB3 -0.02 -0.02 0.06 -0.04 2.03 2.00 1yjuA28 MET 1 HG2 -0.04 0.01 -0.02 -0.04 2.63 2.54 1yjuA28 MET 1 HG3 -0.04 -0.07 0.05 -0.04 2.56 2.45 1yjuA28 MET 1 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 1yjuA28 GLY 2 H -0.04 0.56 0.02 -0.55 8.43 8.43 1yjuA28 GLY 2 HA2 -0.04 0.00 0.41 -0.51 4.01 3.88 1yjuA28 GLY 2 HA3 -0.04 0.03 0.67 -0.51 4.01 4.16 1yjuA28 ASP 3 H -0.07 0.59 -0.24 -0.55 8.40 8.13 1yjuA28 ASP 3 HA -0.20 0.10 0.76 -0.75 4.63 4.53 1yjuA28 ASP 3 HB2 -0.14 -0.04 0.27 -0.04 2.71 2.76 1yjuA28 ASP 3 HB3 -0.08 -0.01 0.09 -0.04 2.70 2.65 1yjuA28 GLY 4 H -0.24 0.37 0.21 -0.55 8.43 8.22 1yjuA28 GLY 4 HA2 -0.11 -0.05 0.36 -0.51 4.01 3.69 1yjuA28 GLY 4 HA3 -0.10 0.14 -0.14 -0.51 4.01 3.40 1yjuA28 VAL 5 H -0.18 0.37 -0.46 -0.55 8.24 7.43 1yjuA28 VAL 5 HA -0.32 0.14 0.42 -0.75 4.13 3.61 1yjuA28 VAL 5 HB -0.42 0.10 0.09 -0.04 2.12 1.86 1yjuA28 VAL 5 HG13 -0.08 0.02 -0.15 -0.04 0.97 0.72 1yjuA28 VAL 5 HG23 -0.16 -0.05 -0.11 -0.04 0.95 0.58 1yjuA28 LEU 6 H -0.09 0.86 0.16 -0.55 8.37 8.76 1yjuA28 LEU 6 HA -0.00 0.03 0.80 -0.75 4.35 4.42 1yjuA28 LEU 6 HB2 0.08 0.01 -0.00 -0.04 1.64 1.68 1yjuA28 LEU 6 HB3 0.26 0.02 0.22 -0.04 1.64 2.10 1yjuA28 LEU 6 HG 0.31 -0.02 -0.02 -0.04 1.64 1.86 1yjuA28 LEU 6 HD13 0.08 -0.01 -0.25 -0.04 0.93 0.71 1yjuA28 LEU 6 HD23 0.08 -0.00 0.01 -0.04 0.89 0.94 1yjuA28 GLU 7 H 0.02 0.09 0.10 -0.55 8.60 8.26 1yjuA28 GLU 7 HA 0.09 0.34 0.91 -0.75 4.29 4.87 1yjuA28 GLU 7 HB2 0.06 -0.06 0.05 -0.04 2.09 2.09 1yjuA28 GLU 7 HB3 0.09 0.09 -0.10 -0.04 1.99 2.02 1yjuA28 GLU 7 HG2 0.19 -0.03 -0.21 -0.04 2.34 2.25 1yjuA28 GLU 7 HG3 0.07 -0.04 -0.10 -0.04 2.34 2.23 1yjuA28 LEU 8 H 0.05 0.71 0.26 -0.55 8.37 8.84 1yjuA28 LEU 8 HA 0.03 0.12 1.03 -0.75 4.35 4.77 1yjuA28 LEU 8 HB2 0.03 0.06 -0.09 -0.04 1.64 1.60 1yjuA28 LEU 8 HB3 0.04 -0.10 -0.15 -0.04 1.64 1.38 1yjuA28 LEU 8 HG 0.03 0.13 0.07 -0.04 1.64 1.83 1yjuA28 LEU 8 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.65 1yjuA28 LEU 8 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 1yjuA28 VAL 9 H 0.02 0.74 0.35 -0.55 8.24 8.80 1yjuA28 VAL 9 HA 0.01 0.27 0.95 -0.75 4.13 4.60 1yjuA28 VAL 9 HB 0.01 -0.03 0.11 -0.04 2.12 2.18 1yjuA28 VAL 9 HG13 0.02 0.02 -0.05 -0.04 0.97 0.92 1yjuA28 VAL 9 HG23 0.01 0.03 0.03 -0.04 0.95 0.98 1yjuA28 VAL 10 H -0.00 0.86 0.28 -0.55 8.24 8.82 1yjuA28 VAL 10 HA 0.03 0.24 0.88 -0.75 4.13 4.52 1yjuA28 VAL 10 HB -0.02 -0.03 -0.27 -0.04 2.12 1.76 1yjuA28 VAL 10 HG13 -0.08 -0.02 -0.36 -0.04 0.97 0.47 1yjuA28 VAL 10 HG23 -0.05 0.01 -0.19 -0.04 0.95 0.67 1yjuA28 ARG 11 H 0.07 0.79 0.27 -0.55 8.46 9.04 1yjuA28 ARG 11 HA 0.03 0.11 0.85 -0.75 4.34 4.58 1yjuA28 ARG 11 HB2 0.04 -0.01 0.07 -0.04 1.90 1.96 1yjuA28 ARG 11 HB3 0.03 0.06 -0.12 -0.04 1.80 1.73 1yjuA28 ARG 11 HG2 0.04 0.05 -0.13 -0.04 1.67 1.59 1yjuA28 ARG 11 HG3 0.06 -0.07 -0.03 -0.04 1.67 1.59 1yjuA28 ARG 11 HD2 0.02 0.02 -0.09 -0.04 3.22 3.14 1yjuA28 ARG 11 HD3 0.03 -0.01 -0.08 -0.04 3.22 3.12 1yjuA28 GLY 12 H 0.08 0.24 0.15 -0.55 8.43 8.34 1yjuA28 GLY 12 HA2 0.11 0.05 0.35 -0.51 4.01 4.02 1yjuA28 GLY 12 HA3 0.25 0.19 0.72 -0.51 4.01 4.66 1yjuA28 MET 13 H 0.07 0.05 -0.26 -0.55 8.47 7.78 1yjuA28 MET 13 HA 0.10 0.05 0.50 -0.75 4.52 4.41 1yjuA28 MET 13 HB2 -0.10 0.06 -0.07 -0.04 2.15 1.99 1yjuA28 MET 13 HB3 -0.17 -0.13 0.00 -0.04 2.03 1.69 1yjuA28 MET 13 HG2 -1.12 0.05 -0.17 -0.04 2.63 1.35 1yjuA28 MET 13 HG3 -0.28 0.03 -0.26 -0.04 2.56 2.01 1yjuA28 MET 13 HE3 -0.11 0.01 -0.20 -0.04 2.10 1.76 1yjuA28 THR 14 H 0.04 0.01 0.23 -0.55 8.28 8.00 1yjuA28 THR 14 HA 0.01 0.16 0.56 -0.75 4.39 4.36 1yjuA28 THR 14 HB 0.04 0.16 -0.22 -0.04 4.32 4.26 1yjuA28 THR 14 HG23 0.04 0.00 -0.06 -0.04 1.22 1.17 1yjuA28 CYS 15 H -0.02 0.11 0.22 -0.55 8.50 8.26 1yjuA28 CYS 15 HA -0.02 0.17 0.59 -0.75 4.58 4.56 1yjuA28 CYS 15 HB2 -0.00 0.32 -0.04 -0.04 2.97 3.21 1yjuA28 CYS 15 HB3 0.00 -0.08 -0.06 -0.04 2.97 2.80 1yjuA28 ALA 16 H -0.05 0.28 0.17 -0.55 8.40 8.25 1yjuA28 ALA 16 HA -0.06 0.06 0.42 -0.75 4.34 4.00 1yjuA28 ALA 16 HB3 -0.09 0.05 0.11 -0.04 1.41 1.44 1yjuA28 SER 17 H -0.09 0.06 -0.38 -0.55 8.46 7.50 1yjuA28 SER 17 HA -0.21 0.12 0.46 -0.75 4.49 4.10 1yjuA28 SER 17 HB2 0.03 0.12 -0.02 -0.04 3.95 4.04 1yjuA28 SER 17 HB3 -0.05 0.05 0.06 -0.04 3.93 3.95 1yjuA28 CYS 18 H 0.03 0.12 -0.00 -0.55 8.50 8.09 1yjuA28 CYS 18 HA 0.18 0.12 0.38 -0.75 4.58 4.50 1yjuA28 CYS 18 HB2 -0.06 -0.05 0.24 -0.04 2.97 3.06 1yjuA28 CYS 18 HB3 -0.25 0.08 0.03 -0.04 2.97 2.78 1yjuA28 VAL 19 H -0.06 0.29 -0.26 -0.55 8.24 7.66 1yjuA28 VAL 19 HA -0.13 0.03 0.34 -0.75 4.13 3.62 1yjuA28 VAL 19 HB -0.05 0.02 0.20 -0.04 2.12 2.25 1yjuA28 VAL 19 HG13 -0.02 -0.02 -0.01 -0.04 0.97 0.88 1yjuA28 VAL 19 HG23 -0.08 -0.00 0.04 -0.04 0.95 0.87 1yjuA28 HIS 20 H 0.08 0.74 0.10 -0.55 8.41 8.79 1yjuA28 HIS 20 HA -0.04 -0.05 0.24 -0.75 4.63 4.02 1yjuA28 HIS 20 HB2 -0.02 -0.02 0.12 -0.04 3.26 3.29 1yjuA28 HIS 20 HB3 -0.02 0.02 0.15 -0.04 3.20 3.30 1yjuA28 HIS 20 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1yjuA28 HIS 20 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 1yjuA28 LYS 21 H 0.23 0.63 -0.29 -0.55 8.42 8.45 1yjuA28 LYS 21 HA -0.03 0.01 0.35 -0.75 4.32 3.90 1yjuA28 LYS 21 HB2 0.17 -0.04 0.01 -0.04 1.87 1.96 1yjuA28 LYS 21 HB3 0.15 0.08 0.13 -0.04 1.79 2.11 1yjuA28 LYS 21 HG2 0.13 0.03 -0.23 -0.04 1.46 1.35 1yjuA28 LYS 21 HG3 0.06 -0.02 -0.02 -0.04 1.46 1.44 1yjuA28 LYS 21 HD2 0.10 -0.05 -0.06 -0.04 1.69 1.64 1yjuA28 LYS 21 HD3 0.20 -0.04 -0.07 -0.04 1.68 1.72 1yjuA28 LYS 21 HE2 0.05 0.02 -0.03 -0.04 2.99 2.99 1yjuA28 LYS 21 HE3 0.09 0.04 -0.06 -0.04 2.99 3.01 1yjuA28 ILE 22 H 0.02 0.62 -0.00 -0.55 8.25 8.33 1yjuA28 ILE 22 HA 0.06 0.05 0.47 -0.75 4.18 4.01 1yjuA28 ILE 22 HB -0.11 0.08 0.21 -0.04 1.89 2.03 1yjuA28 ILE 22 HG12 0.05 0.00 0.03 -0.04 1.49 1.54 1yjuA28 ILE 22 HG13 -0.15 0.17 0.10 -0.04 1.21 1.28 1yjuA28 ILE 22 HG23 -0.05 -0.03 -0.15 -0.04 0.93 0.66 1yjuA28 ILE 22 HD13 -0.83 -0.04 -0.12 -0.04 0.88 -0.15 1yjuA28 GLU 23 H -0.04 0.60 -0.04 -0.55 8.60 8.57 1yjuA28 GLU 23 HA -0.08 -0.01 -0.02 -0.75 4.29 3.42 1yjuA28 GLU 23 HB2 -0.10 -0.12 -0.05 -0.04 2.09 1.78 1yjuA28 GLU 23 HB3 -0.07 0.06 0.10 -0.04 1.99 2.04 1yjuA28 GLU 23 HG2 -0.03 0.08 0.13 -0.04 2.34 2.48 1yjuA28 GLU 23 HG3 -0.07 0.07 -0.12 -0.04 2.34 2.18 1yjuA28 SER 24 H -0.06 0.60 -0.07 -0.55 8.46 8.37 1yjuA28 SER 24 HA -0.07 -0.01 0.40 -0.75 4.49 4.06 1yjuA28 SER 24 HB2 -0.14 -0.07 0.13 -0.04 3.95 3.82 1yjuA28 SER 24 HB3 -0.15 0.11 0.11 -0.04 3.93 3.96 1yjuA28 SER 25 H -0.03 0.45 -0.30 -0.55 8.46 8.04 1yjuA28 SER 25 HA 0.01 -0.01 0.38 -0.75 4.49 4.12 1yjuA28 SER 25 HB2 0.02 0.06 0.17 -0.04 3.95 4.15 1yjuA28 SER 25 HB3 0.04 0.08 0.22 -0.04 3.93 4.23 1yjuA28 LEU 26 H -0.03 0.70 -0.07 -0.55 8.37 8.42 1yjuA28 LEU 26 HA -0.26 -0.03 0.33 -0.75 4.35 3.65 1yjuA28 LEU 26 HB2 -0.12 0.10 0.07 -0.04 1.64 1.64 1yjuA28 LEU 26 HB3 -0.26 -0.07 -0.03 -0.04 1.64 1.24 1yjuA28 LEU 26 HG -0.32 -0.06 0.02 -0.04 1.64 1.24 1yjuA28 LEU 26 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 1yjuA28 LEU 26 HD23 -0.11 -0.03 -0.10 -0.04 0.89 0.61 1yjuA28 THR 27 H -0.06 0.51 -0.21 -0.55 8.28 7.96 1yjuA28 THR 27 HA -0.04 -0.02 0.27 -0.75 4.39 3.85 1yjuA28 THR 27 HB -0.02 -0.02 0.04 -0.04 4.32 4.29 1yjuA28 THR 27 HG23 -0.07 -0.03 -0.13 -0.04 1.22 0.96 1yjuA28 LYS 28 H 0.06 0.52 -0.68 -0.55 8.42 7.77 1yjuA28 LYS 28 HA 0.04 0.00 0.57 -0.75 4.32 4.17 1yjuA28 LYS 28 HB2 0.12 0.09 0.10 -0.04 1.87 2.14 1yjuA28 LYS 28 HB3 0.03 -0.13 0.05 -0.04 1.79 1.70 1yjuA28 LYS 28 HG2 0.02 0.16 0.11 -0.04 1.46 1.71 1yjuA28 LYS 28 HG3 0.03 -0.08 0.12 -0.04 1.46 1.50 1yjuA28 LYS 28 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 1yjuA28 LYS 28 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 1yjuA28 LYS 28 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1yjuA28 LYS 28 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1yjuA28 HIS 29 H 0.24 0.64 -0.04 -0.55 8.41 8.71 1yjuA28 HIS 29 HA -0.02 -0.02 0.40 -0.75 4.63 4.25 1yjuA28 HIS 29 HB2 -0.05 0.06 0.17 -0.04 3.26 3.40 1yjuA28 HIS 29 HB3 -0.04 -0.09 -0.03 -0.04 3.20 2.99 1yjuA28 HIS 29 HD2 -0.03 0.15 0.13 -0.04 6.97 7.18 1yjuA28 HIS 29 HE1 -0.02 0.05 -0.40 -0.04 7.75 7.33 1yjuA28 ARG 30 H 0.05 0.15 0.17 -0.55 8.46 8.28 1yjuA28 ARG 30 HA 0.04 0.19 0.14 -0.75 4.34 3.96 1yjuA28 ARG 30 HB2 0.02 0.08 0.18 -0.04 1.90 2.14 1yjuA28 ARG 30 HB3 0.02 -0.04 0.20 -0.04 1.80 1.94 1yjuA28 ARG 30 HG2 0.02 -0.02 0.13 -0.04 1.67 1.76 1yjuA28 ARG 30 HG3 0.02 0.05 0.05 -0.04 1.67 1.76 1yjuA28 ARG 30 HD2 0.01 0.01 0.06 -0.04 3.22 3.26 1yjuA28 ARG 30 HD3 0.01 -0.03 0.08 -0.04 3.22 3.24 1yjuA28 GLY 31 H 0.07 0.49 -0.14 -0.55 8.43 8.30 1yjuA28 GLY 31 HA2 0.06 0.09 0.19 -0.51 4.01 3.84 1yjuA28 GLY 31 HA3 0.07 -0.03 0.42 -0.51 4.01 3.96 1yjuA28 ILE 32 H 0.05 0.46 0.27 -0.55 8.25 8.48 1yjuA28 ILE 32 HA 0.12 -0.03 0.97 -0.75 4.18 4.49 1yjuA28 ILE 32 HB -0.03 0.23 0.10 -0.04 1.89 2.14 1yjuA28 ILE 32 HG12 -0.18 -0.08 -0.12 -0.04 1.49 1.07 1yjuA28 ILE 32 HG13 -0.08 -0.04 -0.10 -0.04 1.21 0.95 1yjuA28 ILE 32 HG23 -0.04 -0.02 -0.17 -0.04 0.93 0.66 1yjuA28 ILE 32 HD13 -0.45 0.04 -0.09 -0.04 0.88 0.34 1yjuA28 LEU 33 H 0.12 0.56 0.46 -0.55 8.37 8.96 1yjuA28 LEU 33 HA 0.08 0.17 0.79 -0.75 4.35 4.65 1yjuA28 LEU 33 HB2 0.11 -0.01 -0.11 -0.04 1.64 1.58 1yjuA28 LEU 33 HB3 0.09 -0.01 -0.02 -0.04 1.64 1.66 1yjuA28 LEU 33 HG 0.08 -0.06 -0.23 -0.04 1.64 1.39 1yjuA28 LEU 33 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.77 1yjuA28 LEU 33 HD23 0.05 0.04 -0.18 -0.04 0.89 0.76 1yjuA28 TYR 34 H 0.14 0.47 0.39 -0.55 8.29 8.74 1yjuA28 TYR 34 HA 0.03 0.17 0.67 -0.75 4.56 4.68 1yjuA28 TYR 34 HB2 0.05 0.08 -0.29 -0.04 3.06 2.85 1yjuA28 TYR 34 HB3 0.08 -0.07 -0.02 -0.04 2.98 2.92 1yjuA28 TYR 34 HD2 0.11 0.07 -0.02 -0.04 7.15 7.26 1yjuA28 TYR 34 HE2 0.02 -0.04 -0.02 -0.04 6.85 6.77 1yjuA28 CYS 35 H -1.18 0.39 0.21 -0.55 8.50 7.38 1yjuA28 CYS 35 HA -0.12 0.12 0.58 -0.75 4.58 4.41 1yjuA28 CYS 35 HB2 -0.14 -0.09 0.03 -0.04 2.97 2.73 1yjuA28 CYS 35 HB3 -0.14 0.09 -0.18 -0.04 2.97 2.69 1yjuA28 SER 36 H -0.07 0.18 -0.10 -0.55 8.46 7.93 1yjuA28 SER 36 HA -0.11 0.05 0.25 -0.75 4.49 3.93 1yjuA28 SER 36 HB2 0.08 0.02 0.12 -0.04 3.95 4.13 1yjuA28 SER 36 HB3 0.02 -0.04 0.11 -0.04 3.93 3.98 1yjuA28 VAL 37 H -0.06 0.19 -0.03 -0.55 8.24 7.78 1yjuA28 VAL 37 HA -0.04 0.25 0.72 -0.75 4.13 4.31 1yjuA28 VAL 37 HB -0.08 0.00 0.19 -0.04 2.12 2.20 1yjuA28 VAL 37 HG13 -0.13 0.01 -0.11 -0.04 0.97 0.70 1yjuA28 VAL 37 HG23 -0.07 -0.01 -0.05 -0.04 0.95 0.77 1yjuA28 ALA 38 H -0.02 0.54 0.19 -0.55 8.40 8.56 1yjuA28 ALA 38 HA -0.03 0.03 0.38 -0.75 4.34 3.96 1yjuA28 ALA 38 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 1yjuA28 LEU 39 H -0.05 0.43 0.30 -0.55 8.37 8.50 1yjuA28 LEU 39 HA -0.05 0.09 0.40 -0.75 4.35 4.04 1yjuA28 LEU 39 HB2 -0.06 0.02 0.07 -0.04 1.64 1.62 1yjuA28 LEU 39 HB3 -0.04 -0.02 0.05 -0.04 1.64 1.59 1yjuA28 LEU 39 HG -0.04 0.07 -0.03 -0.04 1.64 1.60 1yjuA28 LEU 39 HD13 -0.04 -0.02 -0.25 -0.04 0.93 0.59 1yjuA28 LEU 39 HD23 -0.02 0.03 -0.26 -0.04 0.89 0.60 1yjuA28 ALA 40 H -0.02 0.04 -0.37 -0.55 8.40 7.50 1yjuA28 ALA 40 HA -0.01 0.08 0.31 -0.75 4.34 3.96 1yjuA28 ALA 40 HB3 -0.01 0.01 0.02 -0.04 1.41 1.38 1yjuA28 THR 41 H -0.02 0.42 -0.38 -0.55 8.28 7.75 1yjuA28 THR 41 HA -0.01 0.18 0.74 -0.75 4.39 4.55 1yjuA28 THR 41 HB -0.01 0.00 -0.03 -0.04 4.32 4.24 1yjuA28 THR 41 HG23 -0.01 -0.04 0.01 -0.04 1.22 1.14 1yjuA28 ASN 42 H -0.02 0.42 -0.25 -0.55 8.53 8.14 1yjuA28 ASN 42 HA -0.03 -0.08 0.29 -0.75 4.76 4.19 1yjuA28 ASN 42 HB2 -0.01 0.00 -0.17 -0.04 2.88 2.66 1yjuA28 ASN 42 HB3 -0.01 -0.02 0.27 -0.04 2.79 3.00 1yjuA28 ASN 42 HD21 -0.02 0.56 0.29 -0.04 7.03 7.83 1yjuA28 ASN 42 HD22 -0.01 -0.11 0.10 -0.04 7.74 7.68 1yjuA28 LYS 43 H -0.02 0.27 -0.38 -0.55 8.42 7.74 1yjuA28 LYS 43 HA 0.00 0.27 1.00 -0.75 4.32 4.84 1yjuA28 LYS 43 HB2 0.01 0.10 -0.13 -0.04 1.87 1.82 1yjuA28 LYS 43 HB3 0.00 -0.03 -0.12 -0.04 1.79 1.60 1yjuA28 LYS 43 HG2 0.05 -0.03 -0.22 -0.04 1.46 1.22 1yjuA28 LYS 43 HG3 0.04 0.00 -0.16 -0.04 1.46 1.30 1yjuA28 LYS 43 HD2 0.01 -0.07 -0.33 -0.04 1.69 1.26 1yjuA28 LYS 43 HD3 0.07 -0.11 -0.24 -0.04 1.68 1.36 1yjuA28 LYS 43 HE2 0.00 0.06 -0.06 -0.04 2.99 2.95 1yjuA28 LYS 43 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1yjuA28 ALA 44 H 0.02 0.76 0.20 -0.55 8.40 8.84 1yjuA28 ALA 44 HA 0.02 0.12 0.65 -0.75 4.34 4.38 1yjuA28 ALA 44 HB3 -0.02 -0.01 -0.06 -0.04 1.41 1.28 1yjuA28 HIS 45 H 0.13 0.30 -0.00 -0.55 8.41 8.29 1yjuA28 HIS 45 HA 0.05 0.18 0.51 -0.75 4.63 4.62 1yjuA28 HIS 45 HB2 0.04 -0.00 -0.01 -0.04 3.26 3.25 1yjuA28 HIS 45 HB3 0.07 0.01 0.13 -0.04 3.20 3.38 1yjuA28 HIS 45 HD2 0.23 -0.07 -0.18 -0.04 6.97 6.91 1yjuA28 HIS 45 HE1 0.02 0.03 -0.06 -0.04 7.75 7.69 1yjuA28 ILE 46 H 0.08 0.75 0.17 -0.55 8.25 8.70 1yjuA28 ILE 46 HA 0.08 0.26 0.88 -0.75 4.18 4.64 1yjuA28 ILE 46 HB 0.17 -0.06 0.06 -0.04 1.89 2.01 1yjuA28 ILE 46 HG12 -0.09 -0.01 -0.05 -0.04 1.49 1.30 1yjuA28 ILE 46 HG13 -0.05 0.00 -0.02 -0.04 1.21 1.09 1yjuA28 ILE 46 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 1yjuA28 ILE 46 HD13 0.02 -0.01 -0.25 -0.04 0.88 0.59 1yjuA28 LYS 47 H 0.16 0.67 0.20 -0.55 8.42 8.89 1yjuA28 LYS 47 HA -0.02 0.09 0.57 -0.75 4.32 4.21 1yjuA28 LYS 47 HB2 0.18 -0.12 0.09 -0.04 1.87 1.98 1yjuA28 LYS 47 HB3 0.03 0.10 0.11 -0.04 1.79 1.98 1yjuA28 LYS 47 HG2 -0.22 0.06 -0.15 -0.04 1.46 1.11 1yjuA28 LYS 47 HG3 0.27 -0.08 -0.23 -0.04 1.46 1.38 1yjuA28 LYS 47 HD2 -0.00 0.16 0.06 -0.04 1.69 1.86 1yjuA28 LYS 47 HD3 0.22 -0.06 -0.04 -0.04 1.68 1.76 1yjuA28 LYS 47 HE2 -0.03 -0.05 -0.07 -0.04 2.99 2.81 1yjuA28 LYS 47 HE3 0.06 -0.03 -0.06 -0.04 2.99 2.92 1yjuA28 TYR 48 H -0.12 0.25 0.13 -0.55 8.29 8.01 1yjuA28 TYR 48 HA 0.01 0.13 0.64 -0.75 4.56 4.59 1yjuA28 TYR 48 HB2 -0.00 0.21 0.06 -0.04 3.06 3.29 1yjuA28 TYR 48 HB3 -0.02 0.03 -0.20 -0.04 2.98 2.74 1yjuA28 TYR 48 HD2 -0.02 0.09 -0.55 -0.04 7.15 6.63 1yjuA28 TYR 48 HE2 -0.01 -0.05 -0.18 -0.04 6.85 6.56 1yjuA28 ASP 49 H 0.18 0.63 0.23 -0.55 8.40 8.90 1yjuA28 ASP 49 HA -0.05 0.12 0.79 -0.75 4.63 4.74 1yjuA28 ASP 49 HB2 0.03 0.05 0.08 -0.04 2.71 2.84 1yjuA28 ASP 49 HB3 0.08 0.11 0.18 -0.04 2.70 3.02 1yjuA28 PRO 50 HA 0.29 -0.04 0.51 -0.51 4.44 4.70 1yjuA28 PRO 50 HB2 0.04 0.06 0.05 -0.04 2.28 2.39 1yjuA28 PRO 50 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 1yjuA28 PRO 50 HG2 -0.03 0.04 0.10 -0.04 2.03 2.10 1yjuA28 PRO 50 HG3 -0.09 0.19 0.08 -0.04 2.03 2.17 1yjuA28 PRO 50 HD2 -0.08 0.12 0.30 -0.04 3.68 3.97 1yjuA28 PRO 50 HD3 -0.29 0.17 0.23 -0.04 3.65 3.73 1yjuA28 GLU 51 H 0.03 0.15 -0.28 -0.55 8.60 7.96 1yjuA28 GLU 51 HA 0.04 0.12 0.12 -0.75 4.29 3.81 1yjuA28 GLU 51 HB2 0.02 0.03 0.13 -0.04 2.09 2.22 1yjuA28 GLU 51 HB3 0.02 0.06 0.13 -0.04 1.99 2.16 1yjuA28 GLU 51 HG2 0.00 -0.08 0.05 -0.04 2.34 2.27 1yjuA28 GLU 51 HG3 0.00 0.06 0.03 -0.04 2.34 2.39 1yjuA28 ILE 52 H 0.07 0.47 -0.09 -0.55 8.25 8.15 1yjuA28 ILE 52 HA 0.03 0.08 0.44 -0.75 4.18 3.98 1yjuA28 ILE 52 HB 0.04 0.15 -0.01 -0.04 1.89 2.03 1yjuA28 ILE 52 HG12 0.03 -0.01 0.03 -0.04 1.49 1.49 1yjuA28 ILE 52 HG13 0.03 0.05 -0.01 -0.04 1.21 1.24 1yjuA28 ILE 52 HG23 0.08 -0.04 -0.17 -0.04 0.93 0.76 1yjuA28 ILE 52 HD13 0.04 -0.00 -0.39 -0.04 0.88 0.49 1yjuA28 ILE 53 H 0.11 0.16 0.01 -0.55 8.25 7.98 1yjuA28 ILE 53 HA 0.05 0.15 0.67 -0.75 4.18 4.30 1yjuA28 ILE 53 HB 0.11 0.12 0.04 -0.04 1.89 2.12 1yjuA28 ILE 53 HG12 0.11 -0.02 -0.10 -0.04 1.49 1.44 1yjuA28 ILE 53 HG13 0.09 0.05 -0.15 -0.04 1.21 1.15 1yjuA28 ILE 53 HG23 -0.22 -0.06 -0.19 -0.04 0.93 0.42 1yjuA28 ILE 53 HD13 0.06 -0.00 -0.34 -0.04 0.88 0.56 1yjuA28 GLY 54 H 0.16 0.21 0.27 -0.55 8.43 8.53 1yjuA28 GLY 54 HA2 0.15 0.06 0.47 -0.51 4.01 4.19 1yjuA28 GLY 54 HA3 0.07 0.11 0.62 -0.51 4.01 4.30 1yjuA28 PRO 55 HA 0.07 0.06 0.34 -0.51 4.44 4.39 1yjuA28 PRO 55 HB2 0.08 0.06 -0.01 -0.04 2.28 2.37 1yjuA28 PRO 55 HB3 0.18 0.04 0.10 -0.04 2.02 2.30 1yjuA28 PRO 55 HG2 0.07 0.04 0.11 -0.04 2.03 2.21 1yjuA28 PRO 55 HG3 0.09 0.12 0.10 -0.04 2.03 2.29 1yjuA28 PRO 55 HD2 0.10 0.15 0.24 -0.04 3.68 4.13 1yjuA28 PRO 55 HD3 0.19 0.15 0.20 -0.04 3.65 4.14 1yjuA28 ARG 56 H 0.06 0.14 -0.24 -0.55 8.46 7.86 1yjuA28 ARG 56 HA 0.05 0.03 0.35 -0.75 4.34 4.02 1yjuA28 ARG 56 HB2 0.03 0.08 0.02 -0.04 1.90 1.99 1yjuA28 ARG 56 HB3 0.03 0.05 -0.03 -0.04 1.80 1.81 1yjuA28 ARG 56 HG2 0.04 0.02 0.04 -0.04 1.67 1.72 1yjuA28 ARG 56 HG3 0.04 -0.07 0.06 -0.04 1.67 1.66 1yjuA28 ARG 56 HD2 0.02 0.03 0.01 -0.04 3.22 3.24 1yjuA28 ARG 56 HD3 0.02 0.03 0.00 -0.04 3.22 3.23 1yjuA28 ASP 57 H 0.03 0.52 -0.38 -0.55 8.40 8.03 1yjuA28 ASP 57 HA 0.07 0.04 0.32 -0.75 4.63 4.31 1yjuA28 ASP 57 HB2 0.03 0.14 0.17 -0.04 2.71 3.00 1yjuA28 ASP 57 HB3 0.05 0.06 0.10 -0.04 2.70 2.87 1yjuA28 ILE 58 H -0.04 0.26 -0.11 -0.55 8.25 7.81 1yjuA28 ILE 58 HA -0.06 0.05 0.38 -0.75 4.18 3.79 1yjuA28 ILE 58 HB -0.19 0.06 0.12 -0.04 1.89 1.84 1yjuA28 ILE 58 HG12 -0.48 0.02 -0.02 -0.04 1.49 0.96 1yjuA28 ILE 58 HG13 -0.39 -0.01 -0.03 -0.04 1.21 0.74 1yjuA28 ILE 58 HG23 -0.12 -0.01 -0.14 -0.04 0.93 0.61 1yjuA28 ILE 58 HD13 -0.99 -0.00 -0.13 -0.04 0.88 -0.29 1yjuA28 ILE 59 H 0.02 0.68 -0.11 -0.55 8.25 8.29 1yjuA28 ILE 59 HA 0.03 -0.02 0.38 -0.75 4.18 3.82 1yjuA28 ILE 59 HB 0.05 0.07 0.03 -0.04 1.89 2.00 1yjuA28 ILE 59 HG12 0.04 -0.01 -0.08 -0.04 1.49 1.40 1yjuA28 ILE 59 HG13 0.03 -0.02 -0.05 -0.04 1.21 1.14 1yjuA28 ILE 59 HG23 0.05 0.01 -0.11 -0.04 0.93 0.83 1yjuA28 ILE 59 HD13 0.03 -0.04 -0.10 -0.04 0.88 0.73 1yjuA28 HIS 60 H 0.15 0.66 -0.17 -0.55 8.41 8.51 1yjuA28 HIS 60 HA 0.02 -0.04 0.31 -0.75 4.63 4.17 1yjuA28 HIS 60 HB2 0.02 0.02 0.14 -0.04 3.26 3.40 1yjuA28 HIS 60 HB3 0.02 0.13 0.20 -0.04 3.20 3.50 1yjuA28 HIS 60 HD2 0.00 -0.02 0.01 -0.04 6.97 6.92 1yjuA28 HIS 60 HE1 -0.01 0.00 -0.04 -0.04 7.75 7.65 1yjuA28 THR 61 H 0.17 0.64 -0.08 -0.55 8.28 8.46 1yjuA28 THR 61 HA 0.05 0.01 0.46 -0.75 4.39 4.16 1yjuA28 THR 61 HB 0.17 0.05 0.14 -0.04 4.32 4.65 1yjuA28 THR 61 HG23 0.17 -0.01 -0.11 -0.04 1.22 1.22 1yjuA28 ILE 62 H 0.05 0.66 -0.07 -0.55 8.25 8.34 1yjuA28 ILE 62 HA 0.16 -0.06 0.37 -0.75 4.18 3.89 1yjuA28 ILE 62 HB 0.06 0.12 0.17 -0.04 1.89 2.19 1yjuA28 ILE 62 HG12 0.03 -0.10 -0.03 -0.04 1.49 1.35 1yjuA28 ILE 62 HG13 0.02 0.14 0.02 -0.04 1.21 1.35 1yjuA28 ILE 62 HG23 0.15 0.03 -0.15 -0.04 0.93 0.92 1yjuA28 ILE 62 HD13 -0.00 -0.04 -0.16 -0.04 0.88 0.64 1yjuA28 GLU 63 H -0.00 0.69 -0.01 -0.55 8.60 8.72 1yjuA28 GLU 63 HA -0.03 0.17 0.36 -0.75 4.29 4.03 1yjuA28 GLU 63 HB2 -0.13 0.05 0.13 -0.04 2.09 2.10 1yjuA28 GLU 63 HB3 -0.08 -0.05 -0.05 -0.04 1.99 1.78 1yjuA28 GLU 63 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.34 1yjuA28 GLU 63 HG3 0.01 0.07 0.08 -0.04 2.34 2.45 1yjuA28 SER 64 H -0.20 0.66 -0.05 -0.55 8.46 8.32 1yjuA28 SER 64 HA -0.16 -0.03 0.27 -0.75 4.49 3.82 1yjuA28 SER 64 HB2 -0.50 -0.04 0.11 -0.04 3.95 3.49 1yjuA28 SER 64 HB3 -0.15 0.05 0.15 -0.04 3.93 3.93 1yjuA28 LEU 65 H -0.04 0.58 -0.27 -0.55 8.37 8.09 1yjuA28 LEU 65 HA -0.06 0.00 0.67 -0.75 4.35 4.22 1yjuA28 LEU 65 HB2 0.12 0.13 0.17 -0.04 1.64 2.01 1yjuA28 LEU 65 HB3 0.13 -0.11 -0.08 -0.04 1.64 1.54 1yjuA28 LEU 65 HG 0.05 -0.06 -0.00 -0.04 1.64 1.59 1yjuA28 LEU 65 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 1yjuA28 LEU 65 HD23 0.12 -0.03 -0.12 -0.04 0.89 0.83 1yjuA28 GLY 66 H -0.26 0.50 0.10 -0.55 8.43 8.23 1yjuA28 GLY 66 HA2 -0.48 0.09 0.55 -0.51 4.01 3.66 1yjuA28 GLY 66 HA3 -1.59 -0.13 0.25 -0.51 4.01 2.02 1yjuA28 PHE 67 H -0.13 0.44 0.24 -0.55 8.34 8.34 1yjuA28 PHE 67 HA -0.01 0.13 0.15 -0.75 4.62 4.14 1yjuA28 PHE 67 HB2 -0.01 -0.06 -0.07 -0.04 3.15 2.97 1yjuA28 PHE 67 HB3 -0.01 0.10 -0.06 -0.04 3.06 3.05 1yjuA28 PHE 67 HD2 -0.01 0.06 -0.14 -0.04 7.28 7.15 1yjuA28 PHE 67 HE2 -0.00 0.03 -0.18 -0.04 7.38 7.19 1yjuA28 PHE 67 HZ 0.01 -0.07 -0.04 -0.04 7.32 7.18 1yjuA28 GLU 68 H 0.12 0.34 0.29 -0.55 8.60 8.80 1yjuA28 GLU 68 HA 0.04 0.12 0.70 -0.75 4.29 4.39 1yjuA28 GLU 68 HB2 0.04 -0.06 0.02 -0.04 2.09 2.05 1yjuA28 GLU 68 HB3 0.03 0.02 0.11 -0.04 1.99 2.10 1yjuA28 GLU 68 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 1yjuA28 GLU 68 HG3 0.03 0.03 0.11 -0.04 2.34 2.47 1yjuA28 ALA 69 H 0.04 0.23 0.24 -0.55 8.40 8.37 1yjuA28 ALA 69 HA 0.04 0.22 0.82 -0.75 4.34 4.66 1yjuA28 ALA 69 HB3 0.04 -0.01 -0.07 -0.04 1.41 1.33 1yjuA28 SER 70 H 0.03 0.66 0.29 -0.55 8.46 8.89 1yjuA28 SER 70 HA 0.03 0.04 0.58 -0.75 4.49 4.39 1yjuA28 SER 70 HB2 0.02 -0.03 -0.11 -0.04 3.95 3.79 1yjuA28 SER 70 HB3 0.02 0.09 -0.06 -0.04 3.93 3.94 1yjuA28 LEU 71 H 0.03 0.15 0.15 -0.55 8.37 8.15 1yjuA28 LEU 71 HA 0.03 0.07 0.62 -0.75 4.35 4.32 1yjuA28 LEU 71 HB2 0.02 0.06 0.11 -0.04 1.64 1.80 1yjuA28 LEU 71 HB3 0.03 -0.05 0.06 -0.04 1.64 1.64 1yjuA28 LEU 71 HG 0.03 0.01 0.10 -0.04 1.64 1.75 1yjuA28 LEU 71 HD13 0.04 0.01 0.03 -0.04 0.93 0.96 1yjuA28 LEU 71 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.81 1yjuA28 VAL 72 H 0.03 0.64 0.44 -0.55 8.24 8.80 1yjuA28 VAL 72 HA 0.02 0.18 0.73 -0.75 4.13 4.31 1yjuA28 VAL 72 HB 0.02 0.01 0.17 -0.04 2.12 2.28 1yjuA28 VAL 72 HG13 0.02 0.04 -0.14 -0.04 0.97 0.85 1yjuA28 VAL 72 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.74 1yjuA28 LYS 73 H 0.02 0.03 -0.07 -0.55 8.42 7.84 1yjuA28 LYS 73 HA 0.02 0.17 0.52 -0.75 4.32 4.28 1yjuA28 LYS 73 HB2 0.03 0.16 -0.21 -0.04 1.87 1.82 1yjuA28 LYS 73 HB3 0.03 -0.23 0.15 -0.04 1.79 1.70 1yjuA28 LYS 73 HG2 0.01 -0.05 -0.11 -0.04 1.46 1.27 1yjuA28 LYS 73 HG3 0.02 0.08 0.06 -0.04 1.46 1.58 1yjuA28 LYS 73 HD2 0.06 0.01 -0.03 -0.04 1.69 1.70 1yjuA28 LYS 73 HD3 0.04 -0.06 -0.02 -0.04 1.68 1.61 1yjuA28 LYS 73 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1yjuA28 LYS 73 HE3 0.04 0.03 -0.01 -0.04 2.99 3.01 1yjuA28 ILE 74 H 0.01 0.02 0.21 -0.55 8.25 7.95 1yjuA28 ILE 74 HA -0.02 0.12 0.46 -0.75 4.18 3.99 1yjuA28 ILE 74 HB 0.01 -0.11 0.18 -0.04 1.89 1.93 1yjuA28 ILE 74 HG12 0.00 -0.05 0.07 -0.04 1.49 1.47 1yjuA28 ILE 74 HG13 -0.02 0.07 0.08 -0.04 1.21 1.30 1yjuA28 ILE 74 HG23 0.01 0.00 -0.03 -0.04 0.93 0.88 1yjuA28 ILE 74 HD13 -0.06 -0.00 -0.07 -0.04 0.88 0.70 1yjuA28 GLU 75 H -0.02 0.09 -0.14 -0.55 8.60 7.99 1yjuA28 GLU 75 HA -0.01 0.13 0.41 -0.75 4.29 4.06 1yjuA28 GLU 75 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 1yjuA28 GLU 75 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.98 1yjuA28 GLU 75 HG2 -0.00 -0.11 0.03 -0.04 2.34 2.21 1yjuA28 GLU 75 HG3 -0.04 0.17 0.08 -0.04 2.34 2.51