============================================================================= 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 -12.643 2.532 5.502 -99.200 -91.000 HIS 29 0.900 2.570 9.162 2.388 -99.200 -91.000 TYR 34 0.840 -7.169 3.427 -7.761 -99.200 -91.000 HIS 45 0.900 -2.117 -2.345 -9.053 -99.200 -91.000 TYR 48 0.840 5.862 3.910 -6.292 -99.200 -91.000 HIS 60 0.900 10.008 3.132 5.978 -99.200 -91.000 PHE 67 1.000 -2.891 -2.890 8.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yjuA9 MET 1 HA -0.01 -0.09 0.15 -0.75 4.52 3.82 1yjuA9 MET 1 HB2 -0.01 0.01 -0.01 -0.04 2.15 2.09 1yjuA9 MET 1 HB3 -0.01 -0.07 0.02 -0.04 2.03 1.93 1yjuA9 MET 1 HG2 -0.01 -0.02 0.04 -0.04 2.63 2.59 1yjuA9 MET 1 HG3 -0.01 0.01 0.03 -0.04 2.56 2.56 1yjuA9 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.06 1yjuA9 GLY 2 H -0.02 0.01 0.01 -0.55 8.43 7.88 1yjuA9 GLY 2 HA2 -0.02 -0.06 0.41 -0.51 4.01 3.82 1yjuA9 GLY 2 HA3 -0.04 0.18 0.66 -0.51 4.01 4.30 1yjuA9 ASP 3 H -0.02 0.10 0.12 -0.55 8.40 8.06 1yjuA9 ASP 3 HA -0.01 0.07 0.43 -0.75 4.63 4.37 1yjuA9 ASP 3 HB2 0.01 0.03 0.28 -0.04 2.71 3.00 1yjuA9 ASP 3 HB3 0.01 0.02 0.11 -0.04 2.70 2.81 1yjuA9 GLY 4 H -0.05 0.35 0.28 -0.55 8.43 8.47 1yjuA9 GLY 4 HA2 -0.30 0.07 0.66 -0.51 4.01 3.93 1yjuA9 GLY 4 HA3 -0.11 -0.01 0.48 -0.51 4.01 3.86 1yjuA9 VAL 5 H 0.04 0.73 -0.08 -0.55 8.24 8.38 1yjuA9 VAL 5 HA 0.06 0.14 0.80 -0.75 4.13 4.38 1yjuA9 VAL 5 HB 0.06 0.10 -0.15 -0.04 2.12 2.08 1yjuA9 VAL 5 HG13 0.03 -0.05 -0.16 -0.04 0.97 0.75 1yjuA9 VAL 5 HG23 -0.21 -0.01 -0.09 -0.04 0.95 0.61 1yjuA9 LEU 6 H -0.10 0.82 0.29 -0.55 8.37 8.83 1yjuA9 LEU 6 HA -0.05 0.06 0.75 -0.75 4.35 4.36 1yjuA9 LEU 6 HB2 -0.23 0.10 -0.15 -0.04 1.64 1.31 1yjuA9 LEU 6 HB3 -0.17 -0.01 -0.00 -0.04 1.64 1.41 1yjuA9 LEU 6 HG -0.17 0.01 -0.19 -0.04 1.64 1.26 1yjuA9 LEU 6 HD13 -0.48 0.01 -0.05 -0.04 0.93 0.37 1yjuA9 LEU 6 HD23 -0.20 -0.01 -0.15 -0.04 0.89 0.49 1yjuA9 GLU 7 H -0.08 0.17 0.12 -0.55 8.60 8.26 1yjuA9 GLU 7 HA -0.09 0.43 0.98 -0.75 4.29 4.85 1yjuA9 GLU 7 HB2 -0.03 -0.08 0.06 -0.04 2.09 1.99 1yjuA9 GLU 7 HB3 -0.02 0.05 -0.11 -0.04 1.99 1.86 1yjuA9 GLU 7 HG2 -0.21 0.05 -0.09 -0.04 2.34 2.06 1yjuA9 GLU 7 HG3 -0.08 -0.04 -0.06 -0.04 2.34 2.12 1yjuA9 LEU 8 H -0.06 0.46 0.19 -0.55 8.37 8.42 1yjuA9 LEU 8 HA -0.04 0.19 0.77 -0.75 4.35 4.51 1yjuA9 LEU 8 HB2 -0.05 -0.03 -0.09 -0.04 1.64 1.43 1yjuA9 LEU 8 HB3 -0.04 -0.04 -0.09 -0.04 1.64 1.43 1yjuA9 LEU 8 HG -0.09 0.03 -0.15 -0.04 1.64 1.39 1yjuA9 LEU 8 HD13 -0.07 -0.00 -0.12 -0.04 0.93 0.69 1yjuA9 LEU 8 HD23 -0.09 0.01 -0.21 -0.04 0.89 0.55 1yjuA9 VAL 9 H -0.02 0.65 0.36 -0.55 8.24 8.68 1yjuA9 VAL 9 HA -0.02 0.28 1.01 -0.75 4.13 4.65 1yjuA9 VAL 9 HB -0.01 -0.04 0.20 -0.04 2.12 2.22 1yjuA9 VAL 9 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.87 1yjuA9 VAL 9 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 1yjuA9 VAL 10 H -0.03 0.87 0.25 -0.55 8.24 8.77 1yjuA9 VAL 10 HA 0.00 0.20 0.93 -0.75 4.13 4.51 1yjuA9 VAL 10 HB -0.16 -0.03 -0.18 -0.04 2.12 1.71 1yjuA9 VAL 10 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.74 1yjuA9 VAL 10 HG23 -0.09 -0.00 -0.32 -0.04 0.95 0.50 1yjuA9 ARG 11 H 0.06 0.80 0.33 -0.55 8.46 9.09 1yjuA9 ARG 11 HA 0.03 0.13 0.87 -0.75 4.34 4.61 1yjuA9 ARG 11 HB2 0.04 0.01 0.05 -0.04 1.90 1.96 1yjuA9 ARG 11 HB3 0.02 0.04 -0.13 -0.04 1.80 1.69 1yjuA9 ARG 11 HG2 0.04 0.08 -0.10 -0.04 1.67 1.65 1yjuA9 ARG 11 HG3 0.05 -0.01 -0.07 -0.04 1.67 1.61 1yjuA9 ARG 11 HD2 0.02 0.01 -0.07 -0.04 3.22 3.14 1yjuA9 ARG 11 HD3 0.02 0.01 -0.14 -0.04 3.22 3.06 1yjuA9 GLY 12 H 0.08 0.24 0.12 -0.55 8.43 8.32 1yjuA9 GLY 12 HA2 0.11 0.04 0.37 -0.51 4.01 4.02 1yjuA9 GLY 12 HA3 0.26 0.24 0.80 -0.51 4.01 4.81 1yjuA9 MET 13 H 0.08 0.06 -0.35 -0.55 8.47 7.72 1yjuA9 MET 13 HA 0.11 0.02 0.46 -0.75 4.52 4.36 1yjuA9 MET 13 HB2 -0.11 0.05 -0.07 -0.04 2.15 1.97 1yjuA9 MET 13 HB3 -0.15 -0.11 -0.08 -0.04 2.03 1.65 1yjuA9 MET 13 HG2 -1.22 0.05 -0.18 -0.04 2.63 1.24 1yjuA9 MET 13 HG3 -0.53 0.03 -0.26 -0.04 2.56 1.76 1yjuA9 MET 13 HE3 -0.13 0.03 -0.28 -0.04 2.10 1.68 1yjuA9 THR 14 H 0.06 0.02 0.23 -0.55 8.28 8.04 1yjuA9 THR 14 HA 0.02 0.14 0.59 -0.75 4.39 4.39 1yjuA9 THR 14 HB 0.05 0.16 -0.24 -0.04 4.32 4.25 1yjuA9 THR 14 HG23 0.06 0.01 -0.04 -0.04 1.22 1.20 1yjuA9 CYS 15 H 0.02 0.12 0.21 -0.55 8.50 8.30 1yjuA9 CYS 15 HA 0.01 0.16 0.58 -0.75 4.58 4.58 1yjuA9 CYS 15 HB2 0.03 0.31 -0.05 -0.04 2.97 3.22 1yjuA9 CYS 15 HB3 0.05 -0.07 -0.06 -0.04 2.97 2.85 1yjuA9 ALA 16 H 0.01 0.27 0.17 -0.55 8.40 8.30 1yjuA9 ALA 16 HA 0.00 0.06 0.45 -0.75 4.34 4.10 1yjuA9 ALA 16 HB3 -0.04 0.05 0.12 -0.04 1.41 1.50 1yjuA9 SER 17 H 0.05 0.08 -0.28 -0.55 8.46 7.77 1yjuA9 SER 17 HA 0.31 0.10 0.37 -0.75 4.49 4.52 1yjuA9 SER 17 HB2 0.11 0.13 -0.02 -0.04 3.95 4.12 1yjuA9 SER 17 HB3 0.09 0.05 0.07 -0.04 3.93 4.10 1yjuA9 CYS 18 H 0.10 0.10 -0.05 -0.55 8.50 8.10 1yjuA9 CYS 18 HA 0.23 0.13 0.39 -0.75 4.58 4.57 1yjuA9 CYS 18 HB2 0.00 -0.06 0.18 -0.04 2.97 3.05 1yjuA9 CYS 18 HB3 -0.06 0.07 -0.01 -0.04 2.97 2.93 1yjuA9 VAL 19 H 0.02 0.31 -0.29 -0.55 8.24 7.74 1yjuA9 VAL 19 HA -0.10 0.00 0.30 -0.75 4.13 3.57 1yjuA9 VAL 19 HB 0.01 0.01 0.22 -0.04 2.12 2.33 1yjuA9 VAL 19 HG13 0.01 -0.01 0.06 -0.04 0.97 0.99 1yjuA9 VAL 19 HG23 -0.05 -0.03 -0.05 -0.04 0.95 0.78 1yjuA9 HIS 20 H 0.24 0.71 0.15 -0.55 8.41 8.96 1yjuA9 HIS 20 HA -0.02 -0.02 0.33 -0.75 4.63 4.16 1yjuA9 HIS 20 HB2 -0.00 -0.01 0.11 -0.04 3.26 3.31 1yjuA9 HIS 20 HB3 -0.01 -0.01 0.13 -0.04 3.20 3.27 1yjuA9 HIS 20 HD2 0.01 0.17 0.22 -0.04 6.97 7.32 1yjuA9 HIS 20 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 1yjuA9 LYS 21 H -0.04 0.60 -0.25 -0.55 8.42 8.18 1yjuA9 LYS 21 HA -0.25 -0.01 0.44 -0.75 4.32 3.75 1yjuA9 LYS 21 HB2 -0.08 -0.04 0.03 -0.04 1.87 1.74 1yjuA9 LYS 21 HB3 0.06 0.09 0.13 -0.04 1.79 2.04 1yjuA9 LYS 21 HG2 0.09 0.02 -0.26 -0.04 1.46 1.27 1yjuA9 LYS 21 HG3 -0.02 -0.03 -0.03 -0.04 1.46 1.34 1yjuA9 LYS 21 HD2 0.03 -0.05 -0.07 -0.04 1.69 1.55 1yjuA9 LYS 21 HD3 0.14 -0.07 -0.09 -0.04 1.68 1.62 1yjuA9 LYS 21 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 1yjuA9 LYS 21 HE3 0.03 0.01 -0.18 -0.04 2.99 2.81 1yjuA9 ILE 22 H -0.00 0.57 -0.16 -0.55 8.25 8.10 1yjuA9 ILE 22 HA 0.06 0.04 0.43 -0.75 4.18 3.96 1yjuA9 ILE 22 HB -0.07 0.12 0.18 -0.04 1.89 2.07 1yjuA9 ILE 22 HG12 0.12 0.00 -0.01 -0.04 1.49 1.57 1yjuA9 ILE 22 HG13 -0.09 0.22 0.06 -0.04 1.21 1.35 1yjuA9 ILE 22 HG23 -0.02 -0.03 -0.16 -0.04 0.93 0.67 1yjuA9 ILE 22 HD13 -0.58 -0.04 -0.12 -0.04 0.88 0.10 1yjuA9 GLU 23 H -0.03 0.36 -0.06 -0.55 8.60 8.33 1yjuA9 GLU 23 HA -0.04 -0.04 0.21 -0.75 4.29 3.66 1yjuA9 GLU 23 HB2 0.00 0.05 0.18 -0.04 2.09 2.28 1yjuA9 GLU 23 HB3 -0.04 0.05 -0.00 -0.04 1.99 1.96 1yjuA9 GLU 23 HG2 -0.09 -0.04 -0.17 -0.04 2.34 2.00 1yjuA9 GLU 23 HG3 -0.05 0.03 0.03 -0.04 2.34 2.31 1yjuA9 SER 24 H -0.03 0.64 -0.04 -0.55 8.46 8.48 1yjuA9 SER 24 HA -0.01 -0.03 0.32 -0.75 4.49 4.02 1yjuA9 SER 24 HB2 -0.05 -0.06 0.09 -0.04 3.95 3.89 1yjuA9 SER 24 HB3 -0.12 0.09 0.10 -0.04 3.93 3.96 1yjuA9 SER 25 H -0.03 0.51 -0.33 -0.55 8.46 8.07 1yjuA9 SER 25 HA -0.03 -0.01 0.48 -0.75 4.49 4.18 1yjuA9 SER 25 HB2 -0.01 0.07 0.15 -0.04 3.95 4.12 1yjuA9 SER 25 HB3 0.02 0.02 0.22 -0.04 3.93 4.15 1yjuA9 LEU 26 H 0.03 0.69 0.08 -0.55 8.37 8.62 1yjuA9 LEU 26 HA 0.19 -0.01 0.09 -0.75 4.35 3.86 1yjuA9 LEU 26 HB2 0.06 0.02 -0.05 -0.04 1.64 1.63 1yjuA9 LEU 26 HB3 0.16 -0.09 0.04 -0.04 1.64 1.71 1yjuA9 LEU 26 HG 0.03 0.25 -0.05 -0.04 1.64 1.83 1yjuA9 LEU 26 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.75 1yjuA9 LEU 26 HD23 0.10 -0.02 -0.06 -0.04 0.89 0.87 1yjuA9 THR 27 H 0.03 0.54 -0.22 -0.55 8.28 8.09 1yjuA9 THR 27 HA 0.06 0.03 0.38 -0.75 4.39 4.10 1yjuA9 THR 27 HB 0.02 0.17 0.03 -0.04 4.32 4.50 1yjuA9 THR 27 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.18 1yjuA9 LYS 28 H 0.02 0.65 -0.34 -0.55 8.42 8.19 1yjuA9 LYS 28 HA 0.01 -0.01 0.34 -0.75 4.32 3.90 1yjuA9 LYS 28 HB2 -0.04 -0.09 0.09 -0.04 1.87 1.79 1yjuA9 LYS 28 HB3 -0.03 0.11 0.20 -0.04 1.79 2.02 1yjuA9 LYS 28 HG2 -0.16 0.01 0.02 -0.04 1.46 1.29 1yjuA9 LYS 28 HG3 -0.20 -0.08 -0.23 -0.04 1.46 0.91 1yjuA9 LYS 28 HD2 -0.08 0.06 0.05 -0.04 1.69 1.68 1yjuA9 LYS 28 HD3 -0.21 -0.10 -0.06 -0.04 1.68 1.28 1yjuA9 LYS 28 HE2 -0.08 -0.05 -0.01 -0.04 2.99 2.81 1yjuA9 LYS 28 HE3 -0.10 -0.03 -0.03 -0.04 2.99 2.79 1yjuA9 HIS 29 H 0.16 0.62 -0.22 -0.55 8.41 8.42 1yjuA9 HIS 29 HA 0.02 0.04 0.50 -0.75 4.63 4.44 1yjuA9 HIS 29 HB2 0.03 -0.02 0.15 -0.04 3.26 3.38 1yjuA9 HIS 29 HB3 0.03 -0.07 0.06 -0.04 3.20 3.17 1yjuA9 HIS 29 HD2 0.01 0.08 0.13 -0.04 6.97 7.15 1yjuA9 HIS 29 HE1 0.03 -0.02 -0.06 -0.04 7.75 7.65 1yjuA9 ARG 30 H 0.12 0.44 -0.16 -0.55 8.46 8.31 1yjuA9 ARG 30 HA 0.06 0.15 0.28 -0.75 4.34 4.08 1yjuA9 ARG 30 HB2 0.04 -0.06 0.14 -0.04 1.90 1.98 1yjuA9 ARG 30 HB3 0.05 0.07 -0.11 -0.04 1.80 1.77 1yjuA9 ARG 30 HG2 0.05 0.02 -0.04 -0.04 1.67 1.66 1yjuA9 ARG 30 HG3 0.04 -0.11 0.03 -0.04 1.67 1.59 1yjuA9 ARG 30 HD2 0.05 0.11 0.11 -0.04 3.22 3.45 1yjuA9 ARG 30 HD3 0.03 -0.11 0.03 -0.04 3.22 3.13 1yjuA9 GLY 31 H 0.09 0.02 -0.55 -0.55 8.43 7.45 1yjuA9 GLY 31 HA2 0.04 0.10 0.46 -0.51 4.01 4.11 1yjuA9 GLY 31 HA3 0.02 0.00 0.08 -0.51 4.01 3.61 1yjuA9 ILE 32 H 0.05 0.06 -0.17 -0.55 8.25 7.65 1yjuA9 ILE 32 HA 0.10 0.06 0.63 -0.75 4.18 4.21 1yjuA9 ILE 32 HB 0.06 0.04 -0.12 -0.04 1.89 1.83 1yjuA9 ILE 32 HG12 -0.00 -0.03 -0.12 -0.04 1.49 1.30 1yjuA9 ILE 32 HG13 -0.02 -0.01 -0.13 -0.04 1.21 1.01 1yjuA9 ILE 32 HG23 0.01 -0.01 -0.29 -0.04 0.93 0.60 1yjuA9 ILE 32 HD13 -0.12 0.03 -0.07 -0.04 0.88 0.67 1yjuA9 LEU 33 H 0.10 0.45 0.38 -0.55 8.37 8.75 1yjuA9 LEU 33 HA 0.08 0.11 0.54 -0.75 4.35 4.33 1yjuA9 LEU 33 HB2 0.09 0.02 0.01 -0.04 1.64 1.72 1yjuA9 LEU 33 HB3 0.08 -0.05 0.03 -0.04 1.64 1.66 1yjuA9 LEU 33 HG 0.04 0.04 -0.02 -0.04 1.64 1.66 1yjuA9 LEU 33 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.83 1yjuA9 LEU 33 HD23 0.04 0.01 -0.11 -0.04 0.89 0.79 1yjuA9 TYR 34 H 0.14 0.56 0.22 -0.55 8.29 8.66 1yjuA9 TYR 34 HA 0.05 0.17 0.47 -0.75 4.56 4.49 1yjuA9 TYR 34 HB2 0.04 0.09 -0.18 -0.04 3.06 2.98 1yjuA9 TYR 34 HB3 0.08 -0.07 -0.01 -0.04 2.98 2.94 1yjuA9 TYR 34 HD2 0.05 0.05 -0.03 -0.04 7.15 7.19 1yjuA9 TYR 34 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.75 1yjuA9 CYS 35 H -1.28 0.34 0.13 -0.55 8.50 7.14 1yjuA9 CYS 35 HA -0.15 0.19 0.73 -0.75 4.58 4.60 1yjuA9 CYS 35 HB2 -0.11 0.06 -0.21 -0.04 2.97 2.66 1yjuA9 CYS 35 HB3 -0.19 -0.00 -0.00 -0.04 2.97 2.73 1yjuA9 SER 36 H -0.05 0.68 0.13 -0.55 8.46 8.67 1yjuA9 SER 36 HA -0.09 0.05 0.29 -0.75 4.49 3.99 1yjuA9 SER 36 HB2 0.09 0.01 0.13 -0.04 3.95 4.13 1yjuA9 SER 36 HB3 0.04 -0.03 0.04 -0.04 3.93 3.94 1yjuA9 VAL 37 H -0.04 0.20 0.03 -0.55 8.24 7.88 1yjuA9 VAL 37 HA -0.02 0.31 1.16 -0.75 4.13 4.82 1yjuA9 VAL 37 HB -0.07 -0.02 -0.08 -0.04 2.12 1.91 1yjuA9 VAL 37 HG13 -0.08 -0.01 0.07 -0.04 0.97 0.92 1yjuA9 VAL 37 HG23 -0.11 0.00 -0.28 -0.04 0.95 0.51 1yjuA9 ALA 38 H -0.01 0.81 0.26 -0.55 8.40 8.91 1yjuA9 ALA 38 HA -0.01 0.12 0.75 -0.75 4.34 4.44 1yjuA9 ALA 38 HB3 0.00 0.03 0.03 -0.04 1.41 1.44 1yjuA9 LEU 39 H -0.03 0.27 0.10 -0.55 8.37 8.16 1yjuA9 LEU 39 HA -0.03 0.10 0.44 -0.75 4.35 4.10 1yjuA9 LEU 39 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.64 1yjuA9 LEU 39 HB3 -0.01 0.11 -0.07 -0.04 1.64 1.62 1yjuA9 LEU 39 HG -0.05 -0.01 -0.07 -0.04 1.64 1.47 1yjuA9 LEU 39 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.66 1yjuA9 LEU 39 HD23 -0.03 -0.00 -0.22 -0.04 0.89 0.60 1yjuA9 ALA 40 H -0.01 0.03 -0.35 -0.55 8.40 7.52 1yjuA9 ALA 40 HA -0.00 0.08 0.28 -0.75 4.34 3.95 1yjuA9 ALA 40 HB3 -0.00 0.01 0.02 -0.04 1.41 1.40 1yjuA9 THR 41 H -0.01 0.34 -0.46 -0.55 8.28 7.60 1yjuA9 THR 41 HA -0.00 0.19 0.72 -0.75 4.39 4.54 1yjuA9 THR 41 HB 0.00 0.03 -0.08 -0.04 4.32 4.24 1yjuA9 THR 41 HG23 0.01 -0.04 -0.02 -0.04 1.22 1.13 1yjuA9 ASN 42 H -0.01 0.46 -0.13 -0.55 8.53 8.30 1yjuA9 ASN 42 HA -0.03 -0.09 0.28 -0.75 4.76 4.16 1yjuA9 ASN 42 HB2 -0.01 -0.00 -0.07 -0.04 2.88 2.75 1yjuA9 ASN 42 HB3 -0.02 0.01 0.28 -0.04 2.79 3.02 1yjuA9 ASN 42 HD21 -0.03 0.55 0.27 -0.04 7.03 7.78 1yjuA9 ASN 42 HD22 -0.02 -0.03 0.09 -0.04 7.74 7.73 1yjuA9 LYS 43 H -0.02 0.30 -0.24 -0.55 8.42 7.90 1yjuA9 LYS 43 HA -0.02 0.24 1.10 -0.75 4.32 4.89 1yjuA9 LYS 43 HB2 -0.00 0.08 -0.08 -0.04 1.87 1.83 1yjuA9 LYS 43 HB3 0.01 -0.00 -0.09 -0.04 1.79 1.66 1yjuA9 LYS 43 HG2 0.01 -0.01 -0.27 -0.04 1.46 1.14 1yjuA9 LYS 43 HG3 0.03 -0.01 -0.15 -0.04 1.46 1.28 1yjuA9 LYS 43 HD2 0.04 -0.11 -0.17 -0.04 1.69 1.41 1yjuA9 LYS 43 HD3 0.11 -0.02 -0.21 -0.04 1.68 1.52 1yjuA9 LYS 43 HE2 0.03 0.05 -0.05 -0.04 2.99 2.98 1yjuA9 LYS 43 HE3 0.05 -0.03 -0.05 -0.04 2.99 2.93 1yjuA9 ALA 44 H -0.03 0.75 0.25 -0.55 8.40 8.83 1yjuA9 ALA 44 HA -0.02 0.09 0.76 -0.75 4.34 4.41 1yjuA9 ALA 44 HB3 -0.06 -0.01 0.00 -0.04 1.41 1.30 1yjuA9 HIS 45 H 0.10 0.67 0.22 -0.55 8.41 8.85 1yjuA9 HIS 45 HA 0.01 0.13 0.82 -0.75 4.63 4.84 1yjuA9 HIS 45 HB2 0.02 -0.03 0.09 -0.04 3.26 3.30 1yjuA9 HIS 45 HB3 0.04 0.00 0.21 -0.04 3.20 3.41 1yjuA9 HIS 45 HD2 0.12 -0.07 -0.58 -0.04 6.97 6.39 1yjuA9 HIS 45 HE1 0.04 -0.01 -0.08 -0.04 7.75 7.66 1yjuA9 ILE 46 H -0.15 0.85 0.36 -0.55 8.25 8.76 1yjuA9 ILE 46 HA 0.02 0.19 0.88 -0.75 4.18 4.52 1yjuA9 ILE 46 HB -0.09 0.10 0.13 -0.04 1.89 1.99 1yjuA9 ILE 46 HG12 -0.04 0.06 -0.00 -0.04 1.49 1.46 1yjuA9 ILE 46 HG13 -0.05 -0.12 -0.36 -0.04 1.21 0.64 1yjuA9 ILE 46 HG23 0.01 0.00 -0.26 -0.04 0.93 0.63 1yjuA9 ILE 46 HD13 -0.07 -0.01 -0.12 -0.04 0.88 0.64 1yjuA9 LYS 47 H 0.13 0.77 0.16 -0.55 8.42 8.93 1yjuA9 LYS 47 HA 0.14 0.15 0.77 -0.75 4.32 4.63 1yjuA9 LYS 47 HB2 0.25 -0.10 0.14 -0.04 1.87 2.12 1yjuA9 LYS 47 HB3 0.13 0.12 0.10 -0.04 1.79 2.10 1yjuA9 LYS 47 HG2 0.19 0.07 0.18 -0.04 1.46 1.87 1yjuA9 LYS 47 HG3 0.43 -0.11 -0.20 -0.04 1.46 1.53 1yjuA9 LYS 47 HD2 0.24 -0.06 -0.05 -0.04 1.69 1.78 1yjuA9 LYS 47 HD3 0.15 -0.03 -0.02 -0.04 1.68 1.73 1yjuA9 LYS 47 HE2 0.11 -0.05 -0.02 -0.04 2.99 3.00 1yjuA9 LYS 47 HE3 0.07 -0.06 -0.01 -0.04 2.99 2.94 1yjuA9 TYR 48 H 0.21 0.39 -0.14 -0.55 8.29 8.21 1yjuA9 TYR 48 HA 0.00 0.23 0.77 -0.75 4.56 4.81 1yjuA9 TYR 48 HB2 -0.04 0.09 -0.09 -0.04 3.06 2.97 1yjuA9 TYR 48 HB3 -0.04 -0.08 -0.22 -0.04 2.98 2.60 1yjuA9 TYR 48 HD2 -0.05 0.02 -0.35 -0.04 7.15 6.73 1yjuA9 TYR 48 HE2 -0.04 0.11 -0.21 -0.04 6.85 6.67 1yjuA9 ASP 49 H -0.17 0.30 0.19 -0.55 8.40 8.16 1yjuA9 ASP 49 HA -0.55 0.23 0.81 -0.75 4.63 4.37 1yjuA9 ASP 49 HB2 -0.11 -0.03 0.13 -0.04 2.71 2.65 1yjuA9 ASP 49 HB3 -0.15 0.05 0.02 -0.04 2.70 2.58 1yjuA9 PRO 50 HA 0.04 0.25 0.43 -0.51 4.44 4.66 1yjuA9 PRO 50 HB2 0.01 0.02 0.21 -0.04 2.28 2.48 1yjuA9 PRO 50 HB3 0.06 0.00 0.11 -0.04 2.02 2.16 1yjuA9 PRO 50 HG2 -0.09 0.05 0.05 -0.04 2.03 2.00 1yjuA9 PRO 50 HG3 -0.09 0.03 0.04 -0.04 2.03 1.97 1yjuA9 PRO 50 HD2 -0.26 0.15 0.05 -0.04 3.68 3.58 1yjuA9 PRO 50 HD3 -0.61 0.20 0.03 -0.04 3.65 3.23 1yjuA9 GLU 51 H -0.04 0.48 0.27 -0.55 8.60 8.76 1yjuA9 GLU 51 HA -0.01 0.11 0.63 -0.75 4.29 4.26 1yjuA9 GLU 51 HB2 -0.05 -0.06 -0.10 -0.04 2.09 1.84 1yjuA9 GLU 51 HB3 -0.02 0.03 -0.07 -0.04 1.99 1.88 1yjuA9 GLU 51 HG2 -0.06 -0.01 -0.59 -0.04 2.34 1.64 1yjuA9 GLU 51 HG3 -0.04 0.03 -0.13 -0.04 2.34 2.15 1yjuA9 ILE 52 H -0.03 0.26 0.24 -0.55 8.25 8.18 1yjuA9 ILE 52 HA 0.01 0.15 0.66 -0.75 4.18 4.24 1yjuA9 ILE 52 HB 0.02 0.04 0.10 -0.04 1.89 2.01 1yjuA9 ILE 52 HG12 -0.04 -0.04 0.27 -0.04 1.49 1.64 1yjuA9 ILE 52 HG13 0.02 -0.02 0.15 -0.04 1.21 1.32 1yjuA9 ILE 52 HG23 -0.00 0.01 0.01 -0.04 0.93 0.90 1yjuA9 ILE 52 HD13 0.00 0.05 0.10 -0.04 0.88 1.00 1yjuA9 ILE 53 H 0.05 0.30 0.22 -0.55 8.25 8.27 1yjuA9 ILE 53 HA 0.03 0.12 0.31 -0.75 4.18 3.89 1yjuA9 ILE 53 HB -0.00 0.11 -0.13 -0.04 1.89 1.83 1yjuA9 ILE 53 HG12 -0.09 0.01 0.06 -0.04 1.49 1.43 1yjuA9 ILE 53 HG13 -0.04 0.07 0.15 -0.04 1.21 1.34 1yjuA9 ILE 53 HG23 0.11 -0.00 -0.25 -0.04 0.93 0.74 1yjuA9 ILE 53 HD13 -0.50 -0.01 -0.05 -0.04 0.88 0.28 1yjuA9 GLY 54 H 0.03 0.11 0.08 -0.55 8.43 8.11 1yjuA9 GLY 54 HA2 0.14 0.23 0.69 -0.51 4.01 4.56 1yjuA9 GLY 54 HA3 0.04 0.00 0.30 -0.51 4.01 3.84 1yjuA9 PRO 55 HA -0.46 0.14 0.40 -0.51 4.44 4.01 1yjuA9 PRO 55 HB2 -0.17 0.04 -0.00 -0.04 2.28 2.11 1yjuA9 PRO 55 HB3 -0.26 0.12 0.08 -0.04 2.02 1.92 1yjuA9 PRO 55 HG2 -0.05 -0.04 0.14 -0.04 2.03 2.04 1yjuA9 PRO 55 HG3 0.01 0.17 0.11 -0.04 2.03 2.27 1yjuA9 PRO 55 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 1yjuA9 PRO 55 HD3 0.15 0.25 0.19 -0.04 3.65 4.20 1yjuA9 ARG 56 H -0.09 0.20 -0.02 -0.55 8.46 8.00 1yjuA9 ARG 56 HA -0.27 0.07 0.38 -0.75 4.34 3.77 1yjuA9 ARG 56 HB2 -0.03 -0.01 0.05 -0.04 1.90 1.87 1yjuA9 ARG 56 HB3 -0.20 0.07 0.00 -0.04 1.80 1.63 1yjuA9 ARG 56 HG2 -0.12 0.02 0.04 -0.04 1.67 1.56 1yjuA9 ARG 56 HG3 -0.06 -0.01 0.08 -0.04 1.67 1.64 1yjuA9 ARG 56 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 1yjuA9 ARG 56 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 1yjuA9 ASP 57 H -0.03 0.04 -0.40 -0.55 8.40 7.47 1yjuA9 ASP 57 HA 0.19 0.08 0.33 -0.75 4.63 4.48 1yjuA9 ASP 57 HB2 -0.09 0.15 0.03 -0.04 2.71 2.75 1yjuA9 ASP 57 HB3 0.03 0.07 0.03 -0.04 2.70 2.79 1yjuA9 ILE 58 H -0.15 0.30 -0.30 -0.55 8.25 7.56 1yjuA9 ILE 58 HA -0.08 0.04 0.32 -0.75 4.18 3.71 1yjuA9 ILE 58 HB -0.25 0.13 0.13 -0.04 1.89 1.85 1yjuA9 ILE 58 HG12 -0.16 -0.01 -0.07 -0.04 1.49 1.21 1yjuA9 ILE 58 HG13 -0.26 -0.03 -0.05 -0.04 1.21 0.83 1yjuA9 ILE 58 HG23 -0.13 -0.01 -0.18 -0.04 0.93 0.57 1yjuA9 ILE 58 HD13 -0.33 0.02 -0.18 -0.04 0.88 0.35 1yjuA9 ILE 59 H -0.16 0.58 -0.14 -0.55 8.25 7.98 1yjuA9 ILE 59 HA -0.06 -0.04 0.34 -0.75 4.18 3.66 1yjuA9 ILE 59 HB -0.27 0.10 0.16 -0.04 1.89 1.83 1yjuA9 ILE 59 HG12 -0.10 -0.08 -0.04 -0.04 1.49 1.22 1yjuA9 ILE 59 HG13 -0.15 0.03 -0.02 -0.04 1.21 1.03 1yjuA9 ILE 59 HG23 -0.11 -0.01 -0.10 -0.04 0.93 0.66 1yjuA9 ILE 59 HD13 -0.14 -0.02 -0.19 -0.04 0.88 0.49 1yjuA9 HIS 60 H -0.21 0.74 -0.10 -0.55 8.41 8.29 1yjuA9 HIS 60 HA 0.01 -0.03 0.36 -0.75 4.63 4.22 1yjuA9 HIS 60 HB2 0.02 0.14 0.15 -0.04 3.26 3.54 1yjuA9 HIS 60 HB3 0.01 -0.02 0.01 -0.04 3.20 3.15 1yjuA9 HIS 60 HD2 -0.00 -0.01 0.00 -0.04 6.97 6.91 1yjuA9 HIS 60 HE1 -0.00 -0.06 -0.10 -0.04 7.75 7.55 1yjuA9 THR 61 H 0.13 0.55 -0.18 -0.55 8.28 8.24 1yjuA9 THR 61 HA 0.09 0.01 0.32 -0.75 4.39 4.06 1yjuA9 THR 61 HB 0.18 0.05 0.14 -0.04 4.32 4.65 1yjuA9 THR 61 HG23 0.10 -0.01 -0.08 -0.04 1.22 1.19 1yjuA9 ILE 62 H 0.07 0.69 -0.07 -0.55 8.25 8.40 1yjuA9 ILE 62 HA 0.16 -0.03 0.32 -0.75 4.18 3.88 1yjuA9 ILE 62 HB 0.04 0.09 0.12 -0.04 1.89 2.10 1yjuA9 ILE 62 HG12 0.05 -0.06 -0.04 -0.04 1.49 1.39 1yjuA9 ILE 62 HG13 0.04 0.10 0.01 -0.04 1.21 1.33 1yjuA9 ILE 62 HG23 0.12 -0.03 -0.24 -0.04 0.93 0.74 1yjuA9 ILE 62 HD13 -0.03 -0.03 -0.16 -0.04 0.88 0.61 1yjuA9 GLU 63 H 0.07 0.71 -0.05 -0.55 8.60 8.79 1yjuA9 GLU 63 HA 0.09 -0.08 0.18 -0.75 4.29 3.73 1yjuA9 GLU 63 HB2 0.05 0.03 0.10 -0.04 2.09 2.24 1yjuA9 GLU 63 HB3 0.03 0.10 0.09 -0.04 1.99 2.17 1yjuA9 GLU 63 HG2 0.06 -0.17 -0.22 -0.04 2.34 1.98 1yjuA9 GLU 63 HG3 0.03 0.13 -0.00 -0.04 2.34 2.46 1yjuA9 SER 64 H 0.04 0.56 -0.11 -0.55 8.46 8.42 1yjuA9 SER 64 HA -0.03 -0.05 0.32 -0.75 4.49 3.98 1yjuA9 SER 64 HB2 0.02 -0.07 0.12 -0.04 3.95 3.98 1yjuA9 SER 64 HB3 0.03 0.12 0.17 -0.04 3.93 4.20 1yjuA9 LEU 65 H 0.00 0.59 -0.16 -0.55 8.37 8.26 1yjuA9 LEU 65 HA -0.07 -0.04 0.40 -0.75 4.35 3.89 1yjuA9 LEU 65 HB2 0.11 0.12 0.15 -0.04 1.64 1.98 1yjuA9 LEU 65 HB3 0.04 -0.11 -0.09 -0.04 1.64 1.45 1yjuA9 LEU 65 HG 0.02 0.08 0.05 -0.04 1.64 1.75 1yjuA9 LEU 65 HD13 0.09 -0.03 -0.13 -0.04 0.93 0.82 1yjuA9 LEU 65 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1yjuA9 GLY 66 H -0.60 0.28 0.01 -0.55 8.43 7.58 1yjuA9 GLY 66 HA2 -0.47 0.11 0.29 -0.51 4.01 3.43 1yjuA9 GLY 66 HA3 -1.15 -0.12 0.41 -0.51 4.01 2.65 1yjuA9 PHE 67 H -0.37 0.61 0.30 -0.55 8.34 8.33 1yjuA9 PHE 67 HA -0.00 0.16 0.86 -0.75 4.62 4.88 1yjuA9 PHE 67 HB2 -0.00 -0.02 -0.24 -0.04 3.15 2.85 1yjuA9 PHE 67 HB3 -0.00 0.07 0.03 -0.04 3.06 3.12 1yjuA9 PHE 67 HD2 -0.00 0.08 -0.23 -0.04 7.28 7.09 1yjuA9 PHE 67 HE2 -0.00 0.02 -0.20 -0.04 7.38 7.16 1yjuA9 PHE 67 HZ -0.00 -0.05 -0.07 -0.04 7.32 7.16 1yjuA9 GLU 68 H 0.18 0.71 0.42 -0.55 8.60 9.35 1yjuA9 GLU 68 HA 0.05 0.12 0.57 -0.75 4.29 4.28 1yjuA9 GLU 68 HB2 0.05 -0.05 0.04 -0.04 2.09 2.09 1yjuA9 GLU 68 HB3 0.03 0.01 0.16 -0.04 1.99 2.14 1yjuA9 GLU 68 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 1yjuA9 GLU 68 HG3 0.03 -0.01 -0.16 -0.04 2.34 2.16 1yjuA9 ALA 69 H 0.03 0.16 0.16 -0.55 8.40 8.20 1yjuA9 ALA 69 HA 0.01 0.26 0.98 -0.75 4.34 4.84 1yjuA9 ALA 69 HB3 -0.00 -0.02 -0.03 -0.04 1.41 1.32 1yjuA9 SER 70 H -0.02 0.52 0.24 -0.55 8.46 8.66 1yjuA9 SER 70 HA -0.02 0.06 0.30 -0.75 4.49 4.08 1yjuA9 SER 70 HB2 -0.01 0.16 0.06 -0.04 3.95 4.13 1yjuA9 SER 70 HB3 -0.01 -0.06 0.13 -0.04 3.93 3.94 1yjuA9 LEU 71 H -0.04 0.19 0.05 -0.55 8.37 8.02 1yjuA9 LEU 71 HA -0.05 0.25 0.83 -0.75 4.35 4.63 1yjuA9 LEU 71 HB2 -0.04 0.14 0.08 -0.04 1.64 1.78 1yjuA9 LEU 71 HB3 -0.07 -0.05 0.09 -0.04 1.64 1.58 1yjuA9 LEU 71 HG -0.03 -0.02 0.14 -0.04 1.64 1.68 1yjuA9 LEU 71 HD13 -0.03 0.04 0.03 -0.04 0.93 0.93 1yjuA9 LEU 71 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.78 1yjuA9 VAL 72 H -0.02 0.38 0.29 -0.55 8.24 8.34 1yjuA9 VAL 72 HA -0.01 0.06 0.31 -0.75 4.13 3.74 1yjuA9 VAL 72 HB -0.01 0.01 0.07 -0.04 2.12 2.15 1yjuA9 VAL 72 HG13 -0.01 0.03 0.08 -0.04 0.97 1.03 1yjuA9 VAL 72 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 1yjuA9 LYS 73 H -0.02 0.09 -0.49 -0.55 8.42 7.44 1yjuA9 LYS 73 HA -0.01 0.16 0.31 -0.75 4.32 4.03 1yjuA9 LYS 73 HB2 -0.00 0.14 -0.02 -0.04 1.87 1.95 1yjuA9 LYS 73 HB3 -0.00 -0.06 0.15 -0.04 1.79 1.84 1yjuA9 LYS 73 HG2 0.00 0.02 0.11 -0.04 1.46 1.55 1yjuA9 LYS 73 HG3 0.00 0.07 0.07 -0.04 1.46 1.56 1yjuA9 LYS 73 HD2 0.01 0.02 0.08 -0.04 1.69 1.75 1yjuA9 LYS 73 HD3 0.00 -0.18 0.05 -0.04 1.68 1.51 1yjuA9 LYS 73 HE2 0.01 0.03 0.02 -0.04 2.99 3.00 1yjuA9 LYS 73 HE3 0.01 0.04 0.01 -0.04 2.99 3.00 1yjuA9 ILE 74 H -0.00 0.16 0.12 -0.55 8.25 7.98 1yjuA9 ILE 74 HA 0.01 0.06 0.29 -0.75 4.18 3.78 1yjuA9 ILE 74 HB 0.02 0.09 0.29 -0.04 1.89 2.25 1yjuA9 ILE 74 HG12 -0.03 -0.08 -0.42 -0.04 1.49 0.92 1yjuA9 ILE 74 HG13 -0.02 0.09 0.10 -0.04 1.21 1.34 1yjuA9 ILE 74 HG23 -0.01 0.02 0.09 -0.04 0.93 0.99 1yjuA9 ILE 74 HD13 -0.06 -0.04 0.07 -0.04 0.88 0.80 1yjuA9 GLU 75 H -0.00 -0.09 -0.73 -0.55 8.60 7.23 1yjuA9 GLU 75 HA 0.00 0.12 0.10 -0.75 4.29 3.77 1yjuA9 GLU 75 HB2 -0.00 0.09 -0.01 -0.04 2.09 2.13 1yjuA9 GLU 75 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.97 1yjuA9 GLU 75 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 1yjuA9 GLU 75 HG3 0.00 0.01 0.06 -0.04 2.34 2.37