============================================================================= 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 -12.607 2.057 4.735 -99.200 -91.000 HIS 29 0.900 1.454 9.183 2.559 -99.200 -91.000 TYR 34 0.840 -6.778 3.012 -8.645 -99.200 -91.000 HIS 45 0.900 -1.629 -2.426 -9.058 -99.200 -91.000 TYR 48 0.840 6.233 4.052 -6.073 -99.200 -91.000 HIS 60 0.900 10.202 3.686 6.871 -99.200 -91.000 PHE 67 1.000 -2.566 -3.231 8.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yjuA15 MET 1 HA -0.02 -0.05 0.12 -0.75 4.52 3.81 1yjuA15 MET 1 HB2 -0.02 -0.01 0.04 -0.04 2.15 2.12 1yjuA15 MET 1 HB3 -0.02 -0.07 0.13 -0.04 2.03 2.02 1yjuA15 MET 1 HG2 -0.02 0.02 -0.14 -0.04 2.63 2.45 1yjuA15 MET 1 HG3 -0.01 0.00 -0.04 -0.04 2.56 2.47 1yjuA15 MET 1 HE3 -0.01 0.00 -0.00 -0.04 2.10 2.05 1yjuA15 GLY 2 H -0.02 0.09 0.08 -0.55 8.43 8.03 1yjuA15 GLY 2 HA2 -0.02 0.02 0.63 -0.51 4.01 4.13 1yjuA15 GLY 2 HA3 -0.02 -0.02 0.31 -0.51 4.01 3.77 1yjuA15 ASP 3 H -0.01 0.03 0.00 -0.55 8.40 7.87 1yjuA15 ASP 3 HA -0.08 0.20 0.23 -0.75 4.63 4.22 1yjuA15 ASP 3 HB2 -0.02 0.02 -0.05 -0.04 2.71 2.63 1yjuA15 ASP 3 HB3 0.00 0.07 -0.03 -0.04 2.70 2.70 1yjuA15 GLY 4 H -0.25 0.55 0.41 -0.55 8.43 8.59 1yjuA15 GLY 4 HA2 -0.12 0.04 0.73 -0.51 4.01 4.16 1yjuA15 GLY 4 HA3 -0.45 -0.03 0.37 -0.51 4.01 3.39 1yjuA15 VAL 5 H -0.02 0.21 0.14 -0.55 8.24 8.03 1yjuA15 VAL 5 HA -0.02 0.15 0.73 -0.75 4.13 4.24 1yjuA15 VAL 5 HB -0.01 -0.03 0.11 -0.04 2.12 2.15 1yjuA15 VAL 5 HG13 -0.34 -0.03 -0.25 -0.04 0.97 0.31 1yjuA15 VAL 5 HG23 0.11 0.03 -0.04 -0.04 0.95 1.01 1yjuA15 LEU 6 H -0.01 0.83 0.34 -0.55 8.37 8.99 1yjuA15 LEU 6 HA 0.01 0.06 0.72 -0.75 4.35 4.39 1yjuA15 LEU 6 HB2 0.07 0.06 -0.01 -0.04 1.64 1.72 1yjuA15 LEU 6 HB3 -0.06 -0.02 0.12 -0.04 1.64 1.64 1yjuA15 LEU 6 HG -0.07 -0.06 -0.10 -0.04 1.64 1.37 1yjuA15 LEU 6 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.85 1yjuA15 LEU 6 HD23 -0.26 -0.01 -0.06 -0.04 0.89 0.52 1yjuA15 GLU 7 H -0.04 0.15 -0.01 -0.55 8.60 8.15 1yjuA15 GLU 7 HA -0.06 0.41 0.65 -0.75 4.29 4.53 1yjuA15 GLU 7 HB2 -0.02 -0.03 -0.09 -0.04 2.09 1.91 1yjuA15 GLU 7 HB3 -0.01 0.06 -0.20 -0.04 1.99 1.80 1yjuA15 GLU 7 HG2 -0.21 0.09 -0.14 -0.04 2.34 2.04 1yjuA15 GLU 7 HG3 -0.09 -0.09 -0.21 -0.04 2.34 1.91 1yjuA15 LEU 8 H -0.04 0.41 0.02 -0.55 8.37 8.22 1yjuA15 LEU 8 HA -0.03 0.19 0.62 -0.75 4.35 4.38 1yjuA15 LEU 8 HB2 -0.03 -0.02 0.00 -0.04 1.64 1.55 1yjuA15 LEU 8 HB3 -0.02 0.02 -0.16 -0.04 1.64 1.44 1yjuA15 LEU 8 HG -0.06 -0.08 -0.21 -0.04 1.64 1.25 1yjuA15 LEU 8 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.73 1yjuA15 LEU 8 HD23 -0.04 0.01 -0.25 -0.04 0.89 0.57 1yjuA15 VAL 9 H -0.01 0.77 0.28 -0.55 8.24 8.72 1yjuA15 VAL 9 HA -0.02 0.19 0.94 -0.75 4.13 4.49 1yjuA15 VAL 9 HB -0.01 -0.03 0.10 -0.04 2.12 2.15 1yjuA15 VAL 9 HG13 -0.00 0.03 0.01 -0.04 0.97 0.97 1yjuA15 VAL 9 HG23 -0.01 0.05 -0.00 -0.04 0.95 0.95 1yjuA15 VAL 10 H -0.04 0.87 0.32 -0.55 8.24 8.84 1yjuA15 VAL 10 HA -0.01 0.08 0.56 -0.75 4.13 4.01 1yjuA15 VAL 10 HB -0.14 0.04 -0.11 -0.04 2.12 1.88 1yjuA15 VAL 10 HG13 -0.32 -0.03 -0.26 -0.04 0.97 0.32 1yjuA15 VAL 10 HG23 -0.07 0.01 -0.24 -0.04 0.95 0.61 1yjuA15 ARG 11 H 0.06 0.20 -0.11 -0.55 8.46 8.05 1yjuA15 ARG 11 HA 0.01 0.09 0.69 -0.75 4.34 4.38 1yjuA15 ARG 11 HB2 0.04 0.01 0.02 -0.04 1.90 1.92 1yjuA15 ARG 11 HB3 0.02 0.09 -0.06 -0.04 1.80 1.81 1yjuA15 ARG 11 HG2 0.04 0.21 -0.04 -0.04 1.67 1.84 1yjuA15 ARG 11 HG3 0.06 -0.14 0.11 -0.04 1.67 1.67 1yjuA15 ARG 11 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.16 1yjuA15 ARG 11 HD3 0.02 0.00 -0.06 -0.04 3.22 3.15 1yjuA15 GLY 12 H 0.04 0.21 0.07 -0.55 8.43 8.20 1yjuA15 GLY 12 HA2 0.12 0.05 0.23 -0.51 4.01 3.90 1yjuA15 GLY 12 HA3 0.32 0.19 0.65 -0.51 4.01 4.66 1yjuA15 MET 13 H -0.10 -0.00 -0.13 -0.55 8.47 7.69 1yjuA15 MET 13 HA 0.08 0.12 0.42 -0.75 4.52 4.39 1yjuA15 MET 13 HB2 -0.19 -0.01 -0.22 -0.04 2.15 1.69 1yjuA15 MET 13 HB3 -0.54 0.03 -0.11 -0.04 2.03 1.37 1yjuA15 MET 13 HG2 -0.11 -0.02 -0.08 -0.04 2.63 2.38 1yjuA15 MET 13 HG3 -0.08 -0.03 -0.40 -0.04 2.56 2.01 1yjuA15 MET 13 HE3 -0.21 0.03 -0.28 -0.04 2.10 1.60 1yjuA15 THR 14 H 0.04 0.26 0.14 -0.55 8.28 8.17 1yjuA15 THR 14 HA -0.01 0.00 0.30 -0.75 4.39 3.93 1yjuA15 THR 14 HB 0.02 0.19 0.07 -0.04 4.32 4.56 1yjuA15 THR 14 HG23 0.04 0.03 -0.07 -0.04 1.22 1.18 1yjuA15 CYS 15 H -0.02 0.15 0.06 -0.55 8.50 8.15 1yjuA15 CYS 15 HA -0.03 0.05 0.43 -0.75 4.58 4.27 1yjuA15 CYS 15 HB2 -0.01 0.09 -0.02 -0.04 2.97 2.99 1yjuA15 CYS 15 HB3 -0.01 0.18 0.24 -0.04 2.97 3.34 1yjuA15 ALA 16 H -0.06 0.21 0.15 -0.55 8.40 8.15 1yjuA15 ALA 16 HA -0.10 0.05 0.39 -0.75 4.34 3.92 1yjuA15 ALA 16 HB3 -0.13 0.04 0.11 -0.04 1.41 1.39 1yjuA15 SER 17 H -0.14 0.03 -0.38 -0.55 8.46 7.43 1yjuA15 SER 17 HA -0.32 0.10 0.45 -0.75 4.49 3.97 1yjuA15 SER 17 HB2 -0.00 0.10 0.03 -0.04 3.95 4.04 1yjuA15 SER 17 HB3 -0.07 0.02 0.09 -0.04 3.93 3.93 1yjuA15 CYS 18 H 0.01 0.20 0.08 -0.55 8.50 8.25 1yjuA15 CYS 18 HA 0.15 0.08 0.35 -0.75 4.58 4.40 1yjuA15 CYS 18 HB2 0.07 -0.01 0.17 -0.04 2.97 3.15 1yjuA15 CYS 18 HB3 0.25 0.02 0.08 -0.04 2.97 3.28 1yjuA15 VAL 19 H -0.02 0.52 -0.44 -0.55 8.24 7.75 1yjuA15 VAL 19 HA -0.08 0.01 0.45 -0.75 4.13 3.76 1yjuA15 VAL 19 HB -0.05 0.01 0.02 -0.04 2.12 2.06 1yjuA15 VAL 19 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.92 1yjuA15 VAL 19 HG23 -0.05 -0.03 -0.20 -0.04 0.95 0.63 1yjuA15 HIS 20 H 0.04 0.73 0.09 -0.55 8.41 8.73 1yjuA15 HIS 20 HA -0.03 -0.06 0.16 -0.75 4.63 3.94 1yjuA15 HIS 20 HB2 -0.02 -0.05 0.15 -0.04 3.26 3.31 1yjuA15 HIS 20 HB3 -0.02 -0.03 0.17 -0.04 3.20 3.28 1yjuA15 HIS 20 HD2 -0.01 -0.04 0.01 -0.04 6.97 6.89 1yjuA15 HIS 20 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 1yjuA15 LYS 21 H 0.24 0.60 -0.45 -0.55 8.42 8.25 1yjuA15 LYS 21 HA 0.09 -0.00 0.38 -0.75 4.32 4.03 1yjuA15 LYS 21 HB2 0.15 -0.04 -0.02 -0.04 1.87 1.93 1yjuA15 LYS 21 HB3 0.17 0.16 0.08 -0.04 1.79 2.15 1yjuA15 LYS 21 HG2 0.16 0.03 -0.23 -0.04 1.46 1.38 1yjuA15 LYS 21 HG3 0.08 -0.04 -0.02 -0.04 1.46 1.43 1yjuA15 LYS 21 HD2 0.08 -0.06 -0.03 -0.04 1.69 1.64 1yjuA15 LYS 21 HD3 0.14 -0.05 -0.01 -0.04 1.68 1.72 1yjuA15 LYS 21 HE2 0.04 -0.03 0.00 -0.04 2.99 2.96 1yjuA15 LYS 21 HE3 0.02 -0.03 0.03 -0.04 2.99 2.96 1yjuA15 ILE 22 H 0.07 0.53 -0.20 -0.55 8.25 8.10 1yjuA15 ILE 22 HA 0.09 0.06 0.38 -0.75 4.18 3.96 1yjuA15 ILE 22 HB -0.04 0.05 0.16 -0.04 1.89 2.02 1yjuA15 ILE 22 HG12 0.05 -0.04 -0.01 -0.04 1.49 1.45 1yjuA15 ILE 22 HG13 0.06 0.14 0.09 -0.04 1.21 1.46 1yjuA15 ILE 22 HG23 -0.01 -0.03 -0.15 -0.04 0.93 0.70 1yjuA15 ILE 22 HD13 -0.60 -0.03 -0.02 -0.04 0.88 0.19 1yjuA15 GLU 23 H 0.00 0.20 -0.11 -0.55 8.60 8.14 1yjuA15 GLU 23 HA -0.02 -0.01 0.18 -0.75 4.29 3.69 1yjuA15 GLU 23 HB2 -0.07 0.11 0.04 -0.04 2.09 2.13 1yjuA15 GLU 23 HB3 -0.05 -0.07 -0.02 -0.04 1.99 1.81 1yjuA15 GLU 23 HG2 0.00 0.02 0.03 -0.04 2.34 2.36 1yjuA15 GLU 23 HG3 -0.00 0.08 0.16 -0.04 2.34 2.54 1yjuA15 SER 24 H -0.05 0.63 -0.03 -0.55 8.46 8.46 1yjuA15 SER 24 HA -0.08 0.00 0.40 -0.75 4.49 4.05 1yjuA15 SER 24 HB2 -0.25 -0.06 0.10 -0.04 3.95 3.70 1yjuA15 SER 24 HB3 -0.12 0.06 0.10 -0.04 3.93 3.94 1yjuA15 SER 25 H -0.02 0.55 -0.26 -0.55 8.46 8.18 1yjuA15 SER 25 HA -0.07 -0.02 0.36 -0.75 4.49 4.01 1yjuA15 SER 25 HB2 -0.00 0.04 0.16 -0.04 3.95 4.10 1yjuA15 SER 25 HB3 0.01 0.06 0.21 -0.04 3.93 4.17 1yjuA15 LEU 26 H 0.00 0.70 -0.01 -0.55 8.37 8.51 1yjuA15 LEU 26 HA 0.02 -0.00 0.30 -0.75 4.35 3.91 1yjuA15 LEU 26 HB2 0.06 0.03 0.03 -0.04 1.64 1.72 1yjuA15 LEU 26 HB3 0.19 -0.11 0.05 -0.04 1.64 1.74 1yjuA15 LEU 26 HG 0.06 0.27 0.04 -0.04 1.64 1.96 1yjuA15 LEU 26 HD13 0.03 -0.04 -0.12 -0.04 0.93 0.76 1yjuA15 LEU 26 HD23 0.18 -0.02 -0.06 -0.04 0.89 0.94 1yjuA15 THR 27 H -0.01 0.66 -0.17 -0.55 8.28 8.20 1yjuA15 THR 27 HA 0.04 0.00 0.35 -0.75 4.39 4.03 1yjuA15 THR 27 HB -0.03 0.13 0.09 -0.04 4.32 4.47 1yjuA15 THR 27 HG23 0.00 -0.02 0.02 -0.04 1.22 1.18 1yjuA15 LYS 28 H -0.09 0.44 -0.63 -0.55 8.42 7.59 1yjuA15 LYS 28 HA -0.04 0.02 0.66 -0.75 4.32 4.20 1yjuA15 LYS 28 HB2 -0.20 0.12 0.13 -0.04 1.87 1.88 1yjuA15 LYS 28 HB3 -0.09 -0.14 0.11 -0.04 1.79 1.63 1yjuA15 LYS 28 HG2 -0.07 0.18 0.04 -0.04 1.46 1.57 1yjuA15 LYS 28 HG3 -0.09 -0.09 0.07 -0.04 1.46 1.31 1yjuA15 LYS 28 HD2 -0.04 0.00 0.04 -0.04 1.69 1.65 1yjuA15 LYS 28 HD3 -0.05 -0.06 -0.03 -0.04 1.68 1.50 1yjuA15 LYS 28 HE2 -0.05 -0.03 -0.00 -0.04 2.99 2.87 1yjuA15 LYS 28 HE3 -0.05 -0.00 0.03 -0.04 2.99 2.92 1yjuA15 HIS 29 H -0.02 0.52 -0.11 -0.55 8.41 8.25 1yjuA15 HIS 29 HA 0.01 0.07 0.70 -0.75 4.63 4.66 1yjuA15 HIS 29 HB2 0.02 0.02 0.12 -0.04 3.26 3.37 1yjuA15 HIS 29 HB3 0.02 -0.20 0.23 -0.04 3.20 3.20 1yjuA15 HIS 29 HD2 0.01 0.06 0.18 -0.04 6.97 7.16 1yjuA15 HIS 29 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1yjuA15 ARG 30 H 0.13 0.02 0.17 -0.55 8.46 8.22 1yjuA15 ARG 30 HA 0.07 0.31 0.77 -0.75 4.34 4.73 1yjuA15 ARG 30 HB2 0.05 0.05 -0.12 -0.04 1.90 1.84 1yjuA15 ARG 30 HB3 0.05 -0.03 0.04 -0.04 1.80 1.83 1yjuA15 ARG 30 HG2 0.04 -0.03 0.11 -0.04 1.67 1.74 1yjuA15 ARG 30 HG3 0.04 0.07 0.09 -0.04 1.67 1.83 1yjuA15 ARG 30 HD2 0.03 0.02 -0.00 -0.04 3.22 3.23 1yjuA15 ARG 30 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 1yjuA15 GLY 31 H 0.07 -0.03 0.08 -0.55 8.43 8.01 1yjuA15 GLY 31 HA2 0.06 0.16 0.60 -0.51 4.01 4.32 1yjuA15 GLY 31 HA3 0.06 -0.02 0.08 -0.51 4.01 3.62 1yjuA15 ILE 32 H 0.09 0.08 -0.18 -0.55 8.25 7.70 1yjuA15 ILE 32 HA 0.14 0.09 0.71 -0.75 4.18 4.37 1yjuA15 ILE 32 HB 0.10 0.13 -0.12 -0.04 1.89 1.96 1yjuA15 ILE 32 HG12 0.08 -0.02 -0.10 -0.04 1.49 1.40 1yjuA15 ILE 32 HG13 0.04 -0.02 -0.11 -0.04 1.21 1.08 1yjuA15 ILE 32 HG23 0.07 -0.00 -0.26 -0.04 0.93 0.70 1yjuA15 ILE 32 HD13 0.04 0.01 -0.03 -0.04 0.88 0.85 1yjuA15 LEU 33 H 0.13 0.55 0.36 -0.55 8.37 8.87 1yjuA15 LEU 33 HA 0.10 0.11 0.45 -0.75 4.35 4.25 1yjuA15 LEU 33 HB2 0.11 -0.06 -0.09 -0.04 1.64 1.56 1yjuA15 LEU 33 HB3 0.08 -0.03 -0.03 -0.04 1.64 1.62 1yjuA15 LEU 33 HG 0.07 0.08 -0.05 -0.04 1.64 1.70 1yjuA15 LEU 33 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 1yjuA15 LEU 33 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 1yjuA15 TYR 34 H 0.19 0.44 0.19 -0.55 8.29 8.56 1yjuA15 TYR 34 HA 0.05 0.17 0.48 -0.75 4.56 4.51 1yjuA15 TYR 34 HB2 0.05 0.09 -0.27 -0.04 3.06 2.89 1yjuA15 TYR 34 HB3 0.10 -0.09 -0.02 -0.04 2.98 2.93 1yjuA15 TYR 34 HD2 0.03 0.09 0.02 -0.04 7.15 7.24 1yjuA15 TYR 34 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 1yjuA15 CYS 35 H -0.69 0.20 -0.02 -0.55 8.50 7.44 1yjuA15 CYS 35 HA -0.03 0.16 0.77 -0.75 4.58 4.72 1yjuA15 CYS 35 HB2 -0.02 0.06 -0.44 -0.04 2.97 2.52 1yjuA15 CYS 35 HB3 -0.10 0.04 0.05 -0.04 2.97 2.93 1yjuA15 SER 36 H -0.02 0.79 0.17 -0.55 8.46 8.85 1yjuA15 SER 36 HA -0.12 0.13 0.84 -0.75 4.49 4.59 1yjuA15 SER 36 HB2 0.05 0.01 0.21 -0.04 3.95 4.17 1yjuA15 SER 36 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.88 1yjuA15 VAL 37 H -0.04 0.22 0.01 -0.55 8.24 7.88 1yjuA15 VAL 37 HA -0.02 0.32 0.93 -0.75 4.13 4.62 1yjuA15 VAL 37 HB -0.05 -0.01 -0.10 -0.04 2.12 1.92 1yjuA15 VAL 37 HG13 -0.05 0.00 0.02 -0.04 0.97 0.90 1yjuA15 VAL 37 HG23 -0.10 -0.00 -0.30 -0.04 0.95 0.51 1yjuA15 ALA 38 H -0.00 0.75 0.18 -0.55 8.40 8.78 1yjuA15 ALA 38 HA -0.01 0.08 0.45 -0.75 4.34 4.10 1yjuA15 ALA 38 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1yjuA15 LEU 39 H -0.03 0.43 0.21 -0.55 8.37 8.43 1yjuA15 LEU 39 HA -0.04 0.07 0.30 -0.75 4.35 3.93 1yjuA15 LEU 39 HB2 -0.04 0.04 0.06 -0.04 1.64 1.66 1yjuA15 LEU 39 HB3 -0.02 -0.01 0.08 -0.04 1.64 1.64 1yjuA15 LEU 39 HG -0.03 0.05 -0.02 -0.04 1.64 1.60 1yjuA15 LEU 39 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1yjuA15 LEU 39 HD23 -0.02 0.02 -0.22 -0.04 0.89 0.63 1yjuA15 ALA 40 H -0.01 0.05 -0.41 -0.55 8.40 7.48 1yjuA15 ALA 40 HA -0.01 0.08 0.29 -0.75 4.34 3.94 1yjuA15 ALA 40 HB3 -0.00 0.01 0.03 -0.04 1.41 1.40 1yjuA15 THR 41 H -0.01 0.40 -0.31 -0.55 8.28 7.82 1yjuA15 THR 41 HA -0.00 0.19 0.75 -0.75 4.39 4.57 1yjuA15 THR 41 HB 0.01 0.00 -0.03 -0.04 4.32 4.26 1yjuA15 THR 41 HG23 0.01 -0.05 0.02 -0.04 1.22 1.16 1yjuA15 ASN 42 H -0.02 0.38 -0.30 -0.55 8.53 8.04 1yjuA15 ASN 42 HA -0.05 -0.11 0.16 -0.75 4.76 4.01 1yjuA15 ASN 42 HB2 -0.02 0.01 -0.12 -0.04 2.88 2.71 1yjuA15 ASN 42 HB3 -0.03 0.12 0.25 -0.04 2.79 3.09 1yjuA15 ASN 42 HD21 -0.03 0.54 0.18 -0.04 7.03 7.68 1yjuA15 ASN 42 HD22 -0.04 -0.08 0.01 -0.04 7.74 7.59 1yjuA15 LYS 43 H -0.02 0.22 -0.42 -0.55 8.42 7.64 1yjuA15 LYS 43 HA -0.02 0.29 0.96 -0.75 4.32 4.80 1yjuA15 LYS 43 HB2 0.00 0.11 -0.15 -0.04 1.87 1.79 1yjuA15 LYS 43 HB3 0.01 -0.02 -0.11 -0.04 1.79 1.63 1yjuA15 LYS 43 HG2 0.02 -0.04 -0.40 -0.04 1.46 1.00 1yjuA15 LYS 43 HG3 0.03 0.04 -0.20 -0.04 1.46 1.28 1yjuA15 LYS 43 HD2 0.05 -0.12 -0.18 -0.04 1.69 1.40 1yjuA15 LYS 43 HD3 0.12 -0.03 -0.24 -0.04 1.68 1.49 1yjuA15 LYS 43 HE2 0.04 0.05 -0.05 -0.04 2.99 2.99 1yjuA15 LYS 43 HE3 0.07 -0.05 -0.04 -0.04 2.99 2.93 1yjuA15 ALA 44 H -0.02 0.75 0.18 -0.55 8.40 8.76 1yjuA15 ALA 44 HA -0.00 0.11 0.61 -0.75 4.34 4.30 1yjuA15 ALA 44 HB3 -0.03 -0.02 -0.03 -0.04 1.41 1.29 1yjuA15 HIS 45 H 0.10 0.72 0.18 -0.55 8.41 8.87 1yjuA15 HIS 45 HA 0.04 0.17 0.76 -0.75 4.63 4.84 1yjuA15 HIS 45 HB2 0.04 -0.00 0.08 -0.04 3.26 3.34 1yjuA15 HIS 45 HB3 0.05 -0.05 0.23 -0.04 3.20 3.39 1yjuA15 HIS 45 HD2 0.14 -0.06 -0.50 -0.04 6.97 6.51 1yjuA15 HIS 45 HE1 0.04 0.01 -0.07 -0.04 7.75 7.68 1yjuA15 ILE 46 H -0.12 0.86 0.34 -0.55 8.25 8.78 1yjuA15 ILE 46 HA 0.09 0.25 0.94 -0.75 4.18 4.70 1yjuA15 ILE 46 HB -0.03 0.03 0.12 -0.04 1.89 1.97 1yjuA15 ILE 46 HG12 0.01 0.06 -0.06 -0.04 1.49 1.46 1yjuA15 ILE 46 HG13 0.00 -0.12 -0.54 -0.04 1.21 0.51 1yjuA15 ILE 46 HG23 0.03 -0.00 -0.18 -0.04 0.93 0.74 1yjuA15 ILE 46 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.67 1yjuA15 LYS 47 H 0.21 0.67 0.23 -0.55 8.42 8.97 1yjuA15 LYS 47 HA 0.13 0.20 0.80 -0.75 4.32 4.69 1yjuA15 LYS 47 HB2 0.25 -0.09 0.15 -0.04 1.87 2.13 1yjuA15 LYS 47 HB3 0.13 0.06 -0.02 -0.04 1.79 1.92 1yjuA15 LYS 47 HG2 0.31 0.02 -0.12 -0.04 1.46 1.63 1yjuA15 LYS 47 HG3 0.47 -0.03 -0.15 -0.04 1.46 1.70 1yjuA15 LYS 47 HD2 0.11 -0.01 -0.08 -0.04 1.69 1.68 1yjuA15 LYS 47 HD3 0.09 0.04 -0.06 -0.04 1.68 1.71 1yjuA15 LYS 47 HE2 0.19 -0.03 -0.08 -0.04 2.99 3.03 1yjuA15 LYS 47 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.91 1yjuA15 TYR 48 H 0.03 0.79 0.32 -0.55 8.29 8.88 1yjuA15 TYR 48 HA 0.03 0.19 0.69 -0.75 4.56 4.72 1yjuA15 TYR 48 HB2 -0.00 0.05 0.01 -0.04 3.06 3.08 1yjuA15 TYR 48 HB3 0.00 -0.04 -0.29 -0.04 2.98 2.61 1yjuA15 TYR 48 HD2 -0.02 0.13 -0.19 -0.04 7.15 7.04 1yjuA15 TYR 48 HE2 -0.03 0.00 -0.28 -0.04 6.85 6.51 1yjuA15 ASP 49 H -0.02 0.27 0.25 -0.55 8.40 8.35 1yjuA15 ASP 49 HA -0.49 0.17 0.74 -0.75 4.63 4.29 1yjuA15 ASP 49 HB2 -0.07 -0.04 0.12 -0.04 2.71 2.68 1yjuA15 ASP 49 HB3 -0.10 0.03 0.03 -0.04 2.70 2.62 1yjuA15 PRO 50 HA 0.17 0.23 0.48 -0.51 4.44 4.81 1yjuA15 PRO 50 HB2 0.04 0.03 0.22 -0.04 2.28 2.53 1yjuA15 PRO 50 HB3 0.10 -0.02 0.14 -0.04 2.02 2.20 1yjuA15 PRO 50 HG2 -0.05 0.06 0.13 -0.04 2.03 2.13 1yjuA15 PRO 50 HG3 -0.06 0.05 0.12 -0.04 2.03 2.09 1yjuA15 PRO 50 HD2 -0.18 0.18 0.19 -0.04 3.68 3.83 1yjuA15 PRO 50 HD3 -0.43 0.12 0.17 -0.04 3.65 3.47 1yjuA15 GLU 51 H 0.05 0.43 0.40 -0.55 8.60 8.94 1yjuA15 GLU 51 HA 0.02 0.06 0.52 -0.75 4.29 4.13 1yjuA15 GLU 51 HB2 0.00 0.01 -0.04 -0.04 2.09 2.02 1yjuA15 GLU 51 HB3 -0.00 0.14 -0.06 -0.04 1.99 2.02 1yjuA15 GLU 51 HG2 -0.04 -0.12 -0.60 -0.04 2.34 1.53 1yjuA15 GLU 51 HG3 -0.01 -0.02 -0.10 -0.04 2.34 2.17 1yjuA15 ILE 52 H 0.03 0.29 0.25 -0.55 8.25 8.26 1yjuA15 ILE 52 HA 0.03 0.15 0.74 -0.75 4.18 4.34 1yjuA15 ILE 52 HB 0.04 0.02 0.11 -0.04 1.89 2.02 1yjuA15 ILE 52 HG12 0.02 -0.02 0.29 -0.04 1.49 1.73 1yjuA15 ILE 52 HG13 0.08 -0.03 0.23 -0.04 1.21 1.45 1yjuA15 ILE 52 HG23 0.02 0.01 0.02 -0.04 0.93 0.93 1yjuA15 ILE 52 HD13 0.03 0.02 0.10 -0.04 0.88 0.98 1yjuA15 ILE 53 H 0.11 0.35 0.28 -0.55 8.25 8.44 1yjuA15 ILE 53 HA 0.02 0.11 0.28 -0.75 4.18 3.84 1yjuA15 ILE 53 HB 0.00 0.07 -0.06 -0.04 1.89 1.86 1yjuA15 ILE 53 HG12 -0.11 0.01 0.10 -0.04 1.49 1.45 1yjuA15 ILE 53 HG13 -0.08 0.06 0.18 -0.04 1.21 1.33 1yjuA15 ILE 53 HG23 0.08 0.01 -0.21 -0.04 0.93 0.76 1yjuA15 ILE 53 HD13 -0.35 -0.02 0.01 -0.04 0.88 0.48 1yjuA15 GLY 54 H -0.01 0.12 0.11 -0.55 8.43 8.10 1yjuA15 GLY 54 HA2 0.10 0.23 0.75 -0.51 4.01 4.58 1yjuA15 GLY 54 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 1yjuA15 PRO 55 HA -0.51 0.15 0.42 -0.51 4.44 3.99 1yjuA15 PRO 55 HB2 -0.14 0.05 -0.03 -0.04 2.28 2.12 1yjuA15 PRO 55 HB3 -0.24 0.11 0.05 -0.04 2.02 1.89 1yjuA15 PRO 55 HG2 -0.05 -0.03 0.13 -0.04 2.03 2.04 1yjuA15 PRO 55 HG3 0.03 0.14 0.08 -0.04 2.03 2.24 1yjuA15 PRO 55 HD2 0.01 0.10 0.24 -0.04 3.68 3.99 1yjuA15 PRO 55 HD3 0.13 0.24 0.18 -0.04 3.65 4.15 1yjuA15 ARG 56 H -0.09 0.20 -0.02 -0.55 8.46 8.00 1yjuA15 ARG 56 HA -0.19 0.09 0.36 -0.75 4.34 3.84 1yjuA15 ARG 56 HB2 -0.11 0.05 0.09 -0.04 1.90 1.89 1yjuA15 ARG 56 HB3 -0.07 0.01 0.04 -0.04 1.80 1.74 1yjuA15 ARG 56 HG2 -0.14 0.06 -0.01 -0.04 1.67 1.54 1yjuA15 ARG 56 HG3 -0.51 0.01 -0.10 -0.04 1.67 1.03 1yjuA15 ARG 56 HD2 -0.37 -0.08 0.08 -0.04 3.22 2.81 1yjuA15 ARG 56 HD3 -0.20 0.04 0.01 -0.04 3.22 3.03 1yjuA15 ASP 57 H -0.06 0.03 -0.46 -0.55 8.40 7.36 1yjuA15 ASP 57 HA 0.09 0.10 0.38 -0.75 4.63 4.45 1yjuA15 ASP 57 HB2 -0.13 0.12 0.05 -0.04 2.71 2.71 1yjuA15 ASP 57 HB3 -0.06 0.07 0.04 -0.04 2.70 2.71 1yjuA15 ILE 58 H -0.16 0.30 -0.19 -0.55 8.25 7.66 1yjuA15 ILE 58 HA -0.06 0.06 0.39 -0.75 4.18 3.81 1yjuA15 ILE 58 HB -0.22 0.12 0.16 -0.04 1.89 1.90 1yjuA15 ILE 58 HG12 -0.11 0.01 -0.02 -0.04 1.49 1.33 1yjuA15 ILE 58 HG13 -0.22 -0.05 0.00 -0.04 1.21 0.90 1yjuA15 ILE 58 HG23 -0.08 -0.01 -0.14 -0.04 0.93 0.66 1yjuA15 ILE 58 HD13 -0.35 0.02 -0.12 -0.04 0.88 0.38 1yjuA15 ILE 59 H -0.12 0.59 -0.13 -0.55 8.25 8.04 1yjuA15 ILE 59 HA -0.03 -0.01 0.32 -0.75 4.18 3.70 1yjuA15 ILE 59 HB -0.18 0.04 0.13 -0.04 1.89 1.84 1yjuA15 ILE 59 HG12 -0.07 -0.04 -0.07 -0.04 1.49 1.26 1yjuA15 ILE 59 HG13 -0.12 0.10 -0.02 -0.04 1.21 1.12 1yjuA15 ILE 59 HG23 -0.08 0.00 -0.08 -0.04 0.93 0.73 1yjuA15 ILE 59 HD13 -0.10 -0.03 -0.14 -0.04 0.88 0.57 1yjuA15 HIS 60 H -0.07 0.71 -0.11 -0.55 8.41 8.40 1yjuA15 HIS 60 HA 0.00 -0.02 0.44 -0.75 4.63 4.30 1yjuA15 HIS 60 HB2 -0.01 0.14 0.19 -0.04 3.26 3.54 1yjuA15 HIS 60 HB3 0.00 -0.03 -0.01 -0.04 3.20 3.12 1yjuA15 HIS 60 HD2 -0.00 -0.01 0.03 -0.04 6.97 6.94 1yjuA15 HIS 60 HE1 -0.01 -0.04 -0.05 -0.04 7.75 7.61 1yjuA15 THR 61 H 0.10 0.48 -0.31 -0.55 8.28 8.00 1yjuA15 THR 61 HA 0.10 0.02 0.43 -0.75 4.39 4.18 1yjuA15 THR 61 HB 0.16 0.06 0.15 -0.04 4.32 4.66 1yjuA15 THR 61 HG23 0.16 -0.01 -0.03 -0.04 1.22 1.29 1yjuA15 ILE 62 H 0.07 0.59 -0.06 -0.55 8.25 8.30 1yjuA15 ILE 62 HA 0.17 -0.00 0.41 -0.75 4.18 4.01 1yjuA15 ILE 62 HB 0.06 0.08 0.17 -0.04 1.89 2.16 1yjuA15 ILE 62 HG12 0.08 -0.05 -0.04 -0.04 1.49 1.43 1yjuA15 ILE 62 HG13 0.06 0.13 -0.00 -0.04 1.21 1.36 1yjuA15 ILE 62 HG23 0.18 -0.00 -0.09 -0.04 0.93 0.97 1yjuA15 ILE 62 HD13 -0.00 -0.04 -0.14 -0.04 0.88 0.66 1yjuA15 GLU 63 H 0.07 0.71 0.05 -0.55 8.60 8.89 1yjuA15 GLU 63 HA 0.05 0.15 0.43 -0.75 4.29 4.17 1yjuA15 GLU 63 HB2 0.08 0.05 0.18 -0.04 2.09 2.36 1yjuA15 GLU 63 HB3 0.05 -0.03 -0.03 -0.04 1.99 1.94 1yjuA15 GLU 63 HG2 0.04 -0.01 0.07 -0.04 2.34 2.39 1yjuA15 GLU 63 HG3 0.03 0.04 0.10 -0.04 2.34 2.48 1yjuA15 SER 64 H 0.06 0.64 -0.13 -0.55 8.46 8.48 1yjuA15 SER 64 HA -0.01 -0.03 0.30 -0.75 4.49 3.99 1yjuA15 SER 64 HB2 0.03 -0.03 0.11 -0.04 3.95 4.02 1yjuA15 SER 64 HB3 0.04 0.09 0.22 -0.04 3.93 4.23 1yjuA15 LEU 65 H 0.03 0.67 -0.04 -0.55 8.37 8.48 1yjuA15 LEU 65 HA -0.04 -0.02 0.45 -0.75 4.35 3.98 1yjuA15 LEU 65 HB2 0.15 0.03 0.15 -0.04 1.64 1.92 1yjuA15 LEU 65 HB3 0.12 -0.09 -0.08 -0.04 1.64 1.55 1yjuA15 LEU 65 HG 0.04 0.06 0.07 -0.04 1.64 1.77 1yjuA15 LEU 65 HD13 0.10 -0.04 -0.13 -0.04 0.93 0.82 1yjuA15 LEU 65 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.85 1yjuA15 GLY 66 H -0.21 0.49 -0.14 -0.55 8.43 8.02 1yjuA15 GLY 66 HA2 -0.53 0.07 0.25 -0.51 4.01 3.29 1yjuA15 GLY 66 HA3 -1.99 -0.11 0.37 -0.51 4.01 1.77 1yjuA15 PHE 67 H -0.01 0.43 0.23 -0.55 8.34 8.44 1yjuA15 PHE 67 HA 0.00 0.20 -0.02 -0.75 4.62 4.05 1yjuA15 PHE 67 HB2 0.00 -0.07 -0.12 -0.04 3.15 2.92 1yjuA15 PHE 67 HB3 0.00 -0.00 -0.20 -0.04 3.06 2.82 1yjuA15 PHE 67 HD2 0.01 0.08 -0.13 -0.04 7.28 7.19 1yjuA15 PHE 67 HE2 0.01 0.04 -0.29 -0.04 7.38 7.10 1yjuA15 PHE 67 HZ 0.01 0.02 -0.07 -0.04 7.32 7.24 1yjuA15 GLU 68 H 0.13 0.30 0.17 -0.55 8.60 8.65 1yjuA15 GLU 68 HA 0.05 0.09 0.43 -0.75 4.29 4.10 1yjuA15 GLU 68 HB2 0.05 -0.04 0.25 -0.04 2.09 2.31 1yjuA15 GLU 68 HB3 0.03 0.03 0.12 -0.04 1.99 2.13 1yjuA15 GLU 68 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 1yjuA15 GLU 68 HG3 0.04 0.04 0.13 -0.04 2.34 2.50 1yjuA15 ALA 69 H 0.06 0.42 0.29 -0.55 8.40 8.63 1yjuA15 ALA 69 HA 0.02 0.14 0.37 -0.75 4.34 4.12 1yjuA15 ALA 69 HB3 0.02 -0.03 0.01 -0.04 1.41 1.37 1yjuA15 SER 70 H -0.01 0.54 0.21 -0.55 8.46 8.66 1yjuA15 SER 70 HA -0.01 0.04 0.77 -0.75 4.49 4.54 1yjuA15 SER 70 HB2 -0.00 0.05 0.06 -0.04 3.95 4.02 1yjuA15 SER 70 HB3 -0.00 -0.00 -0.03 -0.04 3.93 3.86 1yjuA15 LEU 71 H -0.02 0.14 0.13 -0.55 8.37 8.07 1yjuA15 LEU 71 HA -0.02 0.10 0.52 -0.75 4.35 4.19 1yjuA15 LEU 71 HB2 -0.02 0.04 0.18 -0.04 1.64 1.80 1yjuA15 LEU 71 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.58 1yjuA15 LEU 71 HG -0.04 -0.02 0.03 -0.04 1.64 1.57 1yjuA15 LEU 71 HD13 -0.03 0.01 0.00 -0.04 0.93 0.88 1yjuA15 LEU 71 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.72 1yjuA15 VAL 72 H -0.01 0.65 0.37 -0.55 8.24 8.70 1yjuA15 VAL 72 HA -0.00 0.11 0.61 -0.75 4.13 4.09 1yjuA15 VAL 72 HB 0.00 -0.01 0.21 -0.04 2.12 2.28 1yjuA15 VAL 72 HG13 -0.00 0.03 -0.18 -0.04 0.97 0.78 1yjuA15 VAL 72 HG23 -0.00 -0.02 -0.00 -0.04 0.95 0.88 1yjuA15 LYS 73 H -0.00 0.06 -0.08 -0.55 8.42 7.84 1yjuA15 LYS 73 HA 0.00 0.21 0.60 -0.75 4.32 4.37 1yjuA15 LYS 73 HB2 -0.02 0.03 0.07 -0.04 1.87 1.92 1yjuA15 LYS 73 HB3 -0.02 -0.11 0.12 -0.04 1.79 1.74 1yjuA15 LYS 73 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1yjuA15 LYS 73 HG3 0.00 0.04 -0.39 -0.04 1.46 1.07 1yjuA15 LYS 73 HD2 0.00 0.10 0.07 -0.04 1.69 1.82 1yjuA15 LYS 73 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 1yjuA15 LYS 73 HE2 0.01 -0.13 -0.05 -0.04 2.99 2.78 1yjuA15 LYS 73 HE3 0.03 0.09 0.05 -0.04 2.99 3.12 1yjuA15 ILE 74 H 0.00 0.18 0.01 -0.55 8.25 7.90 1yjuA15 ILE 74 HA 0.01 0.13 0.63 -0.75 4.18 4.19 1yjuA15 ILE 74 HB 0.01 0.04 0.22 -0.04 1.89 2.11 1yjuA15 ILE 74 HG12 0.02 0.04 0.05 -0.04 1.49 1.55 1yjuA15 ILE 74 HG13 0.02 0.04 -0.01 -0.04 1.21 1.21 1yjuA15 ILE 74 HG23 0.01 0.01 0.05 -0.04 0.93 0.97 1yjuA15 ILE 74 HD13 0.02 -0.01 0.02 -0.04 0.88 0.87 1yjuA15 GLU 75 H 0.00 0.60 -0.31 -0.55 8.60 8.35 1yjuA15 GLU 75 HA 0.00 0.12 0.44 -0.75 4.29 4.11 1yjuA15 GLU 75 HB2 0.00 0.10 0.01 -0.04 2.09 2.16 1yjuA15 GLU 75 HB3 0.00 0.03 0.02 -0.04 1.99 1.99 1yjuA15 GLU 75 HG2 -0.00 0.07 -0.04 -0.04 2.34 2.33 1yjuA15 GLU 75 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31