============================================================================= 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 -6.950 12.693 -1.990 -99.200 -91.000 HIS 29 0.900 -0.376 0.811 -8.963 -99.200 -91.000 TYR 34 0.840 -10.569 -2.717 0.738 -99.200 -91.000 HIS 45 0.900 -5.234 -5.278 5.515 -99.200 -91.000 TYR 48 0.840 -0.022 -8.481 -3.128 -99.200 -91.000 HIS 60 0.900 9.883 -0.477 -7.780 -99.200 -91.000 PHE 67 1.000 3.484 8.962 0.822 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yjvA12 MET 1 HA -0.00 -0.01 0.20 -0.75 4.52 3.96 1yjvA12 MET 1 HB2 -0.00 0.02 0.07 -0.04 2.15 2.20 1yjvA12 MET 1 HB3 -0.01 -0.12 0.14 -0.04 2.03 2.00 1yjvA12 MET 1 HG2 -0.01 -0.01 -0.15 -0.04 2.63 2.42 1yjvA12 MET 1 HG3 -0.01 0.02 -0.04 -0.04 2.56 2.49 1yjvA12 MET 1 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 1yjvA12 GLY 2 H -0.03 0.06 0.11 -0.55 8.43 8.02 1yjvA12 GLY 2 HA2 -0.02 0.12 0.51 -0.51 4.01 4.10 1yjvA12 GLY 2 HA3 -0.04 0.00 0.25 -0.51 4.01 3.71 1yjvA12 ASP 3 H -0.04 0.12 0.10 -0.55 8.40 8.04 1yjvA12 ASP 3 HA -0.06 0.11 0.44 -0.75 4.63 4.37 1yjvA12 ASP 3 HB2 -0.01 0.05 0.06 -0.04 2.71 2.76 1yjvA12 ASP 3 HB3 -0.02 -0.02 0.19 -0.04 2.70 2.80 1yjvA12 GLY 4 H -0.25 0.67 0.30 -0.55 8.43 8.60 1yjvA12 GLY 4 HA2 -0.26 0.02 0.65 -0.51 4.01 3.91 1yjvA12 GLY 4 HA3 -0.74 0.08 0.45 -0.51 4.01 3.29 1yjvA12 VAL 5 H -0.10 0.35 0.18 -0.55 8.24 8.11 1yjvA12 VAL 5 HA 0.00 0.16 0.76 -0.75 4.13 4.30 1yjvA12 VAL 5 HB -0.01 -0.03 0.11 -0.04 2.12 2.14 1yjvA12 VAL 5 HG13 0.09 -0.01 -0.04 -0.04 0.97 0.97 1yjvA12 VAL 5 HG23 0.02 0.03 0.05 -0.04 0.95 1.01 1yjvA12 LEU 6 H -0.06 0.80 0.42 -0.55 8.37 8.98 1yjvA12 LEU 6 HA -0.05 0.06 0.52 -0.75 4.35 4.13 1yjvA12 LEU 6 HB2 0.18 0.10 -0.26 -0.04 1.64 1.62 1yjvA12 LEU 6 HB3 0.17 -0.02 -0.02 -0.04 1.64 1.72 1yjvA12 LEU 6 HG 0.01 -0.05 -0.12 -0.04 1.64 1.45 1yjvA12 LEU 6 HD13 0.03 0.00 0.07 -0.04 0.93 0.98 1yjvA12 LEU 6 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.86 1yjvA12 GLU 7 H -0.09 0.20 0.12 -0.55 8.60 8.29 1yjvA12 GLU 7 HA -0.12 0.35 0.91 -0.75 4.29 4.67 1yjvA12 GLU 7 HB2 -0.45 0.01 0.00 -0.04 2.09 1.61 1yjvA12 GLU 7 HB3 -0.07 -0.01 0.14 -0.04 1.99 2.00 1yjvA12 GLU 7 HG2 0.01 -0.01 -0.21 -0.04 2.34 2.09 1yjvA12 GLU 7 HG3 0.02 0.04 -0.16 -0.04 2.34 2.19 1yjvA12 LEU 8 H -0.02 0.62 0.22 -0.55 8.37 8.65 1yjvA12 LEU 8 HA -0.00 0.04 0.93 -0.75 4.35 4.56 1yjvA12 LEU 8 HB2 0.00 0.15 -0.12 -0.04 1.64 1.63 1yjvA12 LEU 8 HB3 -0.00 -0.09 -0.05 -0.04 1.64 1.46 1yjvA12 LEU 8 HG -0.00 -0.04 -0.12 -0.04 1.64 1.43 1yjvA12 LEU 8 HD13 -0.01 0.05 -0.09 -0.04 0.93 0.84 1yjvA12 LEU 8 HD23 0.00 0.01 -0.22 -0.04 0.89 0.64 1yjvA12 VAL 9 H 0.00 0.69 0.33 -0.55 8.24 8.71 1yjvA12 VAL 9 HA -0.00 0.14 0.80 -0.75 4.13 4.32 1yjvA12 VAL 9 HB 0.01 0.08 0.17 -0.04 2.12 2.34 1yjvA12 VAL 9 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1yjvA12 VAL 9 HG23 0.01 0.03 0.02 -0.04 0.95 0.96 1yjvA12 VAL 10 H -0.02 0.77 -0.03 -0.55 8.24 8.42 1yjvA12 VAL 10 HA 0.02 0.13 0.59 -0.75 4.13 4.11 1yjvA12 VAL 10 HB -0.09 -0.08 -0.22 -0.04 2.12 1.70 1yjvA12 VAL 10 HG13 -0.11 -0.01 -0.25 -0.04 0.97 0.56 1yjvA12 VAL 10 HG23 -0.01 0.01 -0.35 -0.04 0.95 0.56 1yjvA12 ARG 11 H 0.04 0.75 0.16 -0.55 8.46 8.86 1yjvA12 ARG 11 HA 0.02 0.07 0.70 -0.75 4.34 4.38 1yjvA12 ARG 11 HB2 0.05 0.12 0.14 -0.04 1.90 2.16 1yjvA12 ARG 11 HB3 0.04 -0.04 0.09 -0.04 1.80 1.85 1yjvA12 ARG 11 HG2 0.02 0.02 0.02 -0.04 1.67 1.69 1yjvA12 ARG 11 HG3 0.02 0.02 -0.02 -0.04 1.67 1.65 1yjvA12 ARG 11 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 1yjvA12 ARG 11 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1yjvA12 GLY 12 H 0.06 0.18 0.12 -0.55 8.43 8.25 1yjvA12 GLY 12 HA2 0.12 0.05 0.31 -0.51 4.01 3.98 1yjvA12 GLY 12 HA3 0.28 0.24 0.64 -0.51 4.01 4.66 1yjvA12 MET 13 H -0.01 0.18 -0.24 -0.55 8.47 7.85 1yjvA12 MET 13 HA -0.12 0.07 0.39 -0.75 4.52 4.11 1yjvA12 MET 13 HB2 -0.11 0.06 0.19 -0.04 2.15 2.25 1yjvA12 MET 13 HB3 -0.16 -0.11 0.06 -0.04 2.03 1.77 1yjvA12 MET 13 HG2 -0.81 -0.00 -0.18 -0.04 2.63 1.59 1yjvA12 MET 13 HG3 -0.40 0.13 -0.24 -0.04 2.56 2.01 1yjvA12 MET 13 HE3 -0.14 -0.06 -0.27 -0.04 2.10 1.59 1yjvA12 THR 14 H 0.14 0.65 0.30 -0.55 8.28 8.81 1yjvA12 THR 14 HA 0.04 0.09 0.21 -0.75 4.39 3.97 1yjvA12 THR 14 HB 0.07 0.07 0.07 -0.04 4.32 4.49 1yjvA12 THR 14 HG23 0.08 0.01 0.02 -0.04 1.22 1.29 1yjvA12 CYS 15 H 0.04 0.11 -0.19 -0.55 8.50 7.92 1yjvA12 CYS 15 HA 0.01 0.20 0.52 -0.75 4.58 4.56 1yjvA12 CYS 15 HB2 0.02 -0.05 0.18 -0.04 2.97 3.08 1yjvA12 CYS 15 HB3 0.03 0.27 -0.17 -0.04 2.97 3.05 1yjvA12 ALA 16 H 0.01 0.28 0.16 -0.55 8.40 8.30 1yjvA12 ALA 16 HA 0.00 0.04 0.42 -0.75 4.34 4.04 1yjvA12 ALA 16 HB3 -0.04 0.05 0.10 -0.04 1.41 1.49 1yjvA12 SER 17 H 0.06 0.09 -0.31 -0.55 8.46 7.75 1yjvA12 SER 17 HA 0.32 0.09 0.35 -0.75 4.49 4.50 1yjvA12 SER 17 HB2 0.10 0.01 0.06 -0.04 3.95 4.07 1yjvA12 SER 17 HB3 0.11 0.02 -0.01 -0.04 3.93 4.00 1yjvA12 CYS 18 H 0.09 0.25 -0.30 -0.55 8.50 7.99 1yjvA12 CYS 18 HA 0.20 0.12 0.28 -0.75 4.58 4.43 1yjvA12 CYS 18 HB2 -0.05 0.07 0.07 -0.04 2.97 3.02 1yjvA12 CYS 18 HB3 -0.33 0.05 -0.02 -0.04 2.97 2.63 1yjvA12 VAL 19 H 0.02 0.25 -0.18 -0.55 8.24 7.77 1yjvA12 VAL 19 HA -0.06 0.00 0.34 -0.75 4.13 3.66 1yjvA12 VAL 19 HB 0.02 0.13 0.22 -0.04 2.12 2.45 1yjvA12 VAL 19 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.85 1yjvA12 VAL 19 HG23 -0.03 -0.00 -0.00 -0.04 0.95 0.87 1yjvA12 HIS 20 H 0.23 0.57 0.00 -0.55 8.41 8.67 1yjvA12 HIS 20 HA -0.02 -0.00 0.31 -0.75 4.63 4.16 1yjvA12 HIS 20 HB2 -0.01 0.01 0.08 -0.04 3.26 3.30 1yjvA12 HIS 20 HB3 -0.01 -0.02 0.09 -0.04 3.20 3.21 1yjvA12 HIS 20 HD2 0.01 0.13 0.15 -0.04 6.97 7.21 1yjvA12 HIS 20 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 1yjvA12 LYS 21 H -0.03 0.53 -0.22 -0.55 8.42 8.15 1yjvA12 LYS 21 HA -0.21 0.01 0.44 -0.75 4.32 3.82 1yjvA12 LYS 21 HB2 -0.06 -0.00 0.08 -0.04 1.87 1.84 1yjvA12 LYS 21 HB3 0.08 0.04 0.14 -0.04 1.79 2.00 1yjvA12 LYS 21 HG2 0.10 0.00 -0.23 -0.04 1.46 1.29 1yjvA12 LYS 21 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1yjvA12 LYS 21 HD2 0.07 -0.06 -0.10 -0.04 1.69 1.55 1yjvA12 LYS 21 HD3 0.28 -0.06 -0.12 -0.04 1.68 1.74 1yjvA12 LYS 21 HE2 0.02 -0.04 -0.11 -0.04 2.99 2.83 1yjvA12 LYS 21 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1yjvA12 ILE 22 H -0.00 0.65 -0.14 -0.55 8.25 8.21 1yjvA12 ILE 22 HA 0.05 0.05 0.39 -0.75 4.18 3.92 1yjvA12 ILE 22 HB -0.08 0.07 0.18 -0.04 1.89 2.02 1yjvA12 ILE 22 HG12 0.07 -0.02 -0.05 -0.04 1.49 1.45 1yjvA12 ILE 22 HG13 -0.02 0.10 0.02 -0.04 1.21 1.28 1yjvA12 ILE 22 HG23 -0.02 -0.03 -0.12 -0.04 0.93 0.72 1yjvA12 ILE 22 HD13 -0.69 -0.04 -0.15 -0.04 0.88 -0.04 1yjvA12 GLU 23 H -0.02 0.67 0.05 -0.55 8.60 8.75 1yjvA12 GLU 23 HA -0.05 -0.06 0.29 -0.75 4.29 3.72 1yjvA12 GLU 23 HB2 0.00 0.04 0.15 -0.04 2.09 2.24 1yjvA12 GLU 23 HB3 -0.04 0.01 0.02 -0.04 1.99 1.94 1yjvA12 GLU 23 HG2 -0.03 0.09 0.09 -0.04 2.34 2.45 1yjvA12 GLU 23 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 1yjvA12 SER 24 H -0.04 0.65 -0.12 -0.55 8.46 8.41 1yjvA12 SER 24 HA -0.04 -0.00 0.30 -0.75 4.49 3.99 1yjvA12 SER 24 HB2 -0.05 -0.07 0.11 -0.04 3.95 3.90 1yjvA12 SER 24 HB3 -0.10 0.11 0.10 -0.04 3.93 4.00 1yjvA12 SER 25 H -0.05 0.41 -0.41 -0.55 8.46 7.86 1yjvA12 SER 25 HA -0.12 0.01 0.44 -0.75 4.49 4.06 1yjvA12 SER 25 HB2 -0.01 0.07 0.10 -0.04 3.95 4.06 1yjvA12 SER 25 HB3 0.03 0.04 0.08 -0.04 3.93 4.03 1yjvA12 LEU 26 H -0.05 0.56 -0.16 -0.55 8.37 8.17 1yjvA12 LEU 26 HA 0.07 -0.02 0.49 -0.75 4.35 4.14 1yjvA12 LEU 26 HB2 -0.02 0.11 0.16 -0.04 1.64 1.85 1yjvA12 LEU 26 HB3 0.02 -0.09 -0.05 -0.04 1.64 1.48 1yjvA12 LEU 26 HG 0.06 0.11 -0.06 -0.04 1.64 1.71 1yjvA12 LEU 26 HD13 -0.00 -0.04 -0.10 -0.04 0.93 0.74 1yjvA12 LEU 26 HD23 0.12 -0.02 -0.03 -0.04 0.89 0.92 1yjvA12 THR 27 H -0.06 0.67 0.01 -0.55 8.28 8.35 1yjvA12 THR 27 HA -0.01 0.03 0.18 -0.75 4.39 3.84 1yjvA12 THR 27 HB -0.01 -0.00 0.10 -0.04 4.32 4.37 1yjvA12 THR 27 HG23 -0.05 -0.02 -0.04 -0.04 1.22 1.07 1yjvA12 LYS 28 H -0.08 0.54 0.34 -0.55 8.42 8.67 1yjvA12 LYS 28 HA -0.06 0.01 0.62 -0.75 4.32 4.13 1yjvA12 LYS 28 HB2 -0.12 0.09 -0.31 -0.04 1.87 1.49 1yjvA12 LYS 28 HB3 -0.24 0.05 -0.87 -0.04 1.79 0.68 1yjvA12 LYS 28 HG2 -0.22 0.01 -0.02 -0.04 1.46 1.18 1yjvA12 LYS 28 HG3 -0.44 0.01 -0.18 -0.04 1.46 0.81 1yjvA12 LYS 28 HD2 -0.07 -0.08 -0.06 -0.04 1.69 1.44 1yjvA12 LYS 28 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.55 1yjvA12 LYS 28 HE2 -0.03 -0.06 -0.02 -0.04 2.99 2.83 1yjvA12 LYS 28 HE3 -0.06 0.00 -0.03 -0.04 2.99 2.86 1yjvA12 HIS 29 H -0.28 0.58 0.21 -0.55 8.41 8.37 1yjvA12 HIS 29 HA 0.00 0.09 0.77 -0.75 4.63 4.75 1yjvA12 HIS 29 HB2 -0.00 -0.11 0.20 -0.04 3.26 3.30 1yjvA12 HIS 29 HB3 -0.00 0.00 0.07 -0.04 3.20 3.22 1yjvA12 HIS 29 HD2 -0.01 -0.10 0.18 -0.04 6.97 6.99 1yjvA12 HIS 29 HE1 0.01 -0.05 -0.00 -0.04 7.75 7.66 1yjvA12 ARG 30 H 0.06 0.38 0.09 -0.55 8.46 8.43 1yjvA12 ARG 30 HA 0.05 0.04 0.40 -0.75 4.34 4.08 1yjvA12 ARG 30 HB2 0.04 -0.02 0.18 -0.04 1.90 2.06 1yjvA12 ARG 30 HB3 0.04 -0.00 0.03 -0.04 1.80 1.82 1yjvA12 ARG 30 HG2 0.03 0.01 0.02 -0.04 1.67 1.68 1yjvA12 ARG 30 HG3 0.02 0.14 0.12 -0.04 1.67 1.91 1yjvA12 ARG 30 HD2 0.02 -0.02 0.05 -0.04 3.22 3.23 1yjvA12 ARG 30 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1yjvA12 GLY 31 H 0.08 0.30 0.15 -0.55 8.43 8.41 1yjvA12 GLY 31 HA2 0.08 -0.02 0.38 -0.51 4.01 3.94 1yjvA12 GLY 31 HA3 0.08 0.09 0.18 -0.51 4.01 3.85 1yjvA12 ILE 32 H 0.11 0.75 0.24 -0.55 8.25 8.80 1yjvA12 ILE 32 HA 0.20 -0.00 0.94 -0.75 4.18 4.56 1yjvA12 ILE 32 HB 0.10 -0.05 0.06 -0.04 1.89 1.96 1yjvA12 ILE 32 HG12 0.12 0.04 -0.07 -0.04 1.49 1.54 1yjvA12 ILE 32 HG13 0.08 -0.06 -0.15 -0.04 1.21 1.03 1yjvA12 ILE 32 HG23 0.15 -0.01 0.09 -0.04 0.93 1.12 1yjvA12 ILE 32 HD13 0.04 -0.03 -0.59 -0.04 0.88 0.25 1yjvA12 LEU 33 H 0.15 0.56 0.53 -0.55 8.37 9.06 1yjvA12 LEU 33 HA 0.09 0.10 0.71 -0.75 4.35 4.51 1yjvA12 LEU 33 HB2 0.11 0.04 0.04 -0.04 1.64 1.79 1yjvA12 LEU 33 HB3 0.08 -0.03 0.01 -0.04 1.64 1.66 1yjvA12 LEU 33 HG 0.09 -0.05 -0.03 -0.04 1.64 1.60 1yjvA12 LEU 33 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.72 1yjvA12 LEU 33 HD23 0.06 0.01 -0.15 -0.04 0.89 0.76 1yjvA12 TYR 34 H 0.19 0.54 0.35 -0.55 8.29 8.83 1yjvA12 TYR 34 HA 0.04 0.16 0.63 -0.75 4.56 4.64 1yjvA12 TYR 34 HB2 0.03 0.08 -0.20 -0.04 3.06 2.94 1yjvA12 TYR 34 HB3 0.06 -0.07 -0.05 -0.04 2.98 2.87 1yjvA12 TYR 34 HD2 0.03 -0.01 -0.13 -0.04 7.15 6.99 1yjvA12 TYR 34 HE2 -0.03 -0.04 -0.07 -0.04 6.85 6.66 1yjvA12 CYS 35 H -0.91 0.35 0.19 -0.55 8.50 7.58 1yjvA12 CYS 35 HA -0.06 0.23 0.68 -0.75 4.58 4.67 1yjvA12 CYS 35 HB2 -0.06 -0.00 0.13 -0.04 2.97 2.99 1yjvA12 CYS 35 HB3 -0.05 0.03 -0.15 -0.04 2.97 2.76 1yjvA12 SER 36 H -0.03 0.68 0.12 -0.55 8.46 8.69 1yjvA12 SER 36 HA -0.12 0.07 0.39 -0.75 4.49 4.07 1yjvA12 SER 36 HB2 0.05 -0.05 0.04 -0.04 3.95 3.95 1yjvA12 SER 36 HB3 0.02 0.00 0.11 -0.04 3.93 4.02 1yjvA12 VAL 37 H -0.06 0.12 0.11 -0.55 8.24 7.86 1yjvA12 VAL 37 HA -0.01 0.20 0.87 -0.75 4.13 4.43 1yjvA12 VAL 37 HB -0.05 -0.04 0.15 -0.04 2.12 2.15 1yjvA12 VAL 37 HG13 -0.06 -0.01 0.00 -0.04 0.97 0.86 1yjvA12 VAL 37 HG23 -0.09 -0.01 0.05 -0.04 0.95 0.86 1yjvA12 ALA 38 H -0.03 0.47 0.27 -0.55 8.40 8.56 1yjvA12 ALA 38 HA -0.03 0.09 0.52 -0.75 4.34 4.17 1yjvA12 ALA 38 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.37 1yjvA12 LEU 39 H -0.03 0.19 0.11 -0.55 8.37 8.09 1yjvA12 LEU 39 HA -0.05 0.13 0.60 -0.75 4.35 4.28 1yjvA12 LEU 39 HB2 -0.02 0.25 0.06 -0.04 1.64 1.89 1yjvA12 LEU 39 HB3 -0.04 -0.05 0.03 -0.04 1.64 1.55 1yjvA12 LEU 39 HG -0.02 -0.13 0.07 -0.04 1.64 1.52 1yjvA12 LEU 39 HD13 -0.01 0.05 -0.21 -0.04 0.93 0.72 1yjvA12 LEU 39 HD23 -0.01 -0.00 -0.17 -0.04 0.89 0.67 1yjvA12 ALA 40 H -0.01 0.01 -0.17 -0.55 8.40 7.68 1yjvA12 ALA 40 HA -0.00 0.09 0.28 -0.75 4.34 3.95 1yjvA12 ALA 40 HB3 -0.00 0.01 0.02 -0.04 1.41 1.40 1yjvA12 THR 41 H -0.01 0.03 -0.35 -0.55 8.28 7.40 1yjvA12 THR 41 HA 0.00 0.22 0.75 -0.75 4.39 4.60 1yjvA12 THR 41 HB 0.01 -0.03 -0.16 -0.04 4.32 4.10 1yjvA12 THR 41 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 1yjvA12 ASN 42 H -0.02 0.15 -0.07 -0.55 8.53 8.04 1yjvA12 ASN 42 HA -0.05 -0.03 0.46 -0.75 4.76 4.38 1yjvA12 ASN 42 HB2 -0.02 -0.06 0.08 -0.04 2.88 2.84 1yjvA12 ASN 42 HB3 -0.03 -0.08 0.17 -0.04 2.79 2.81 1yjvA12 ASN 42 HD21 -0.01 0.52 -0.07 -0.04 7.03 7.42 1yjvA12 ASN 42 HD22 -0.00 0.02 -0.23 -0.04 7.74 7.49 1yjvA12 LYS 43 H -0.04 0.23 0.21 -0.55 8.42 8.27 1yjvA12 LYS 43 HA -0.01 0.06 0.87 -0.75 4.32 4.48 1yjvA12 LYS 43 HB2 0.01 0.08 -0.16 -0.04 1.87 1.76 1yjvA12 LYS 43 HB3 0.01 0.12 -0.45 -0.04 1.79 1.43 1yjvA12 LYS 43 HG2 0.05 -0.02 -0.38 -0.04 1.46 1.07 1yjvA12 LYS 43 HG3 0.04 0.03 -0.20 -0.04 1.46 1.29 1yjvA12 LYS 43 HD2 0.01 -0.09 -0.06 -0.04 1.69 1.51 1yjvA12 LYS 43 HD3 0.02 -0.10 -0.19 -0.04 1.68 1.36 1yjvA12 LYS 43 HE2 0.04 0.01 -0.11 -0.04 2.99 2.89 1yjvA12 LYS 43 HE3 0.02 -0.07 -0.16 -0.04 2.99 2.74 1yjvA12 ALA 44 H -0.00 0.83 0.20 -0.55 8.40 8.89 1yjvA12 ALA 44 HA 0.01 0.02 0.59 -0.75 4.34 4.20 1yjvA12 ALA 44 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 1yjvA12 HIS 45 H 0.11 0.39 -0.06 -0.55 8.41 8.31 1yjvA12 HIS 45 HA 0.05 0.20 1.00 -0.75 4.63 5.12 1yjvA12 HIS 45 HB2 0.04 -0.00 0.13 -0.04 3.26 3.38 1yjvA12 HIS 45 HB3 0.05 -0.02 0.11 -0.04 3.20 3.30 1yjvA12 HIS 45 HD2 0.13 -0.02 -0.40 -0.04 6.97 6.63 1yjvA12 HIS 45 HE1 0.04 -0.00 -0.06 -0.04 7.75 7.68 1yjvA12 ILE 46 H -0.06 0.85 0.41 -0.55 8.25 8.89 1yjvA12 ILE 46 HA 0.16 0.18 0.78 -0.75 4.18 4.54 1yjvA12 ILE 46 HB 0.16 0.03 0.03 -0.04 1.89 2.06 1yjvA12 ILE 46 HG12 0.05 0.06 -0.06 -0.04 1.49 1.49 1yjvA12 ILE 46 HG13 0.26 0.01 -0.08 -0.04 1.21 1.36 1yjvA12 ILE 46 HG23 0.03 -0.01 -0.25 -0.04 0.93 0.66 1yjvA12 ILE 46 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.68 1yjvA12 LYS 47 H 0.22 0.71 0.20 -0.55 8.42 8.99 1yjvA12 LYS 47 HA 0.09 0.21 0.62 -0.75 4.32 4.49 1yjvA12 LYS 47 HB2 0.29 -0.01 0.05 -0.04 1.87 2.16 1yjvA12 LYS 47 HB3 0.13 0.00 0.02 -0.04 1.79 1.90 1yjvA12 LYS 47 HG2 0.16 0.02 -0.03 -0.04 1.46 1.57 1yjvA12 LYS 47 HG3 0.38 -0.00 -0.48 -0.04 1.46 1.33 1yjvA12 LYS 47 HD2 0.20 -0.02 -0.17 -0.04 1.69 1.66 1yjvA12 LYS 47 HD3 0.07 0.01 -0.09 -0.04 1.68 1.63 1yjvA12 LYS 47 HE2 0.30 -0.00 -0.09 -0.04 2.99 3.16 1yjvA12 LYS 47 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.87 1yjvA12 TYR 48 H -0.14 0.74 0.19 -0.55 8.29 8.53 1yjvA12 TYR 48 HA 0.05 0.02 1.10 -0.75 4.56 4.98 1yjvA12 TYR 48 HB2 0.03 0.17 -0.10 -0.04 3.06 3.12 1yjvA12 TYR 48 HB3 0.03 -0.11 -0.09 -0.04 2.98 2.77 1yjvA12 TYR 48 HD2 0.01 0.08 -0.35 -0.04 7.15 6.85 1yjvA12 TYR 48 HE2 -0.01 -0.04 -0.13 -0.04 6.85 6.63 1yjvA12 ASP 49 H 0.14 0.73 0.29 -0.55 8.40 9.02 1yjvA12 ASP 49 HA -0.05 0.32 0.82 -0.75 4.63 4.96 1yjvA12 ASP 49 HB2 0.03 -0.01 0.01 -0.04 2.71 2.69 1yjvA12 ASP 49 HB3 0.06 -0.01 0.11 -0.04 2.70 2.81 1yjvA12 PRO 50 HA 0.25 0.32 0.48 -0.51 4.44 4.97 1yjvA12 PRO 50 HB2 0.04 -0.01 0.03 -0.04 2.28 2.30 1yjvA12 PRO 50 HB3 0.05 -0.00 0.13 -0.04 2.02 2.16 1yjvA12 PRO 50 HG2 -0.03 0.01 0.11 -0.04 2.03 2.08 1yjvA12 PRO 50 HG3 -0.09 0.00 0.10 -0.04 2.03 2.00 1yjvA12 PRO 50 HD2 -0.07 0.22 0.34 -0.04 3.68 4.13 1yjvA12 PRO 50 HD3 -0.27 0.20 0.36 -0.04 3.65 3.89 1yjvA12 GLU 51 H 0.02 0.19 -0.34 -0.55 8.60 7.92 1yjvA12 GLU 51 HA 0.02 0.05 0.27 -0.75 4.29 3.89 1yjvA12 GLU 51 HB2 0.02 0.14 0.11 -0.04 2.09 2.32 1yjvA12 GLU 51 HB3 0.01 -0.03 0.15 -0.04 1.99 2.09 1yjvA12 GLU 51 HG2 0.00 -0.04 0.07 -0.04 2.34 2.33 1yjvA12 GLU 51 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 1yjvA12 ILE 52 H 0.05 0.47 -0.58 -0.55 8.25 7.64 1yjvA12 ILE 52 HA 0.02 0.01 0.44 -0.75 4.18 3.89 1yjvA12 ILE 52 HB 0.03 0.14 0.08 -0.04 1.89 2.10 1yjvA12 ILE 52 HG12 0.04 -0.02 -0.04 -0.04 1.49 1.43 1yjvA12 ILE 52 HG13 0.04 0.04 -0.10 -0.04 1.21 1.15 1yjvA12 ILE 52 HG23 0.06 -0.04 -0.17 -0.04 0.93 0.74 1yjvA12 ILE 52 HD13 0.02 -0.03 0.10 -0.04 0.88 0.93 1yjvA12 ILE 53 H 0.10 0.49 0.08 -0.55 8.25 8.37 1yjvA12 ILE 53 HA -0.02 0.06 0.83 -0.75 4.18 4.30 1yjvA12 ILE 53 HB 0.02 0.06 -0.18 -0.04 1.89 1.75 1yjvA12 ILE 53 HG12 -0.17 0.03 -0.09 -0.04 1.49 1.22 1yjvA12 ILE 53 HG13 -0.09 -0.02 0.06 -0.04 1.21 1.12 1yjvA12 ILE 53 HG23 0.02 0.04 -0.23 -0.04 0.93 0.72 1yjvA12 ILE 53 HD13 -0.09 0.01 -0.13 -0.04 0.88 0.63 1yjvA12 GLY 54 H -0.06 0.09 0.10 -0.55 8.43 8.01 1yjvA12 GLY 54 HA2 0.06 0.20 0.66 -0.51 4.01 4.42 1yjvA12 GLY 54 HA3 -0.04 -0.04 0.35 -0.51 4.01 3.76 1yjvA12 PRO 55 HA -0.44 0.17 0.45 -0.51 4.44 4.11 1yjvA12 PRO 55 HB2 -0.04 0.02 -0.01 -0.04 2.28 2.21 1yjvA12 PRO 55 HB3 0.04 0.11 0.08 -0.04 2.02 2.20 1yjvA12 PRO 55 HG2 -0.02 -0.07 0.15 -0.04 2.03 2.05 1yjvA12 PRO 55 HG3 0.05 0.12 0.10 -0.04 2.03 2.25 1yjvA12 PRO 55 HD2 -0.00 0.10 0.25 -0.04 3.68 3.99 1yjvA12 PRO 55 HD3 0.12 0.24 0.19 -0.04 3.65 4.16 1yjvA12 ARG 56 H -0.10 0.20 -0.00 -0.55 8.46 8.01 1yjvA12 ARG 56 HA -0.08 0.05 0.29 -0.75 4.34 3.85 1yjvA12 ARG 56 HB2 -0.08 0.05 0.09 -0.04 1.90 1.92 1yjvA12 ARG 56 HB3 -0.15 -0.00 0.05 -0.04 1.80 1.65 1yjvA12 ARG 56 HG2 -0.50 0.04 -0.28 -0.04 1.67 0.89 1yjvA12 ARG 56 HG3 -0.07 -0.03 0.02 -0.04 1.67 1.55 1yjvA12 ARG 56 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 1yjvA12 ARG 56 HD3 -0.12 0.02 -0.03 -0.04 3.22 3.05 1yjvA12 ASP 57 H -0.19 0.04 -0.42 -0.55 8.40 7.28 1yjvA12 ASP 57 HA -0.27 0.06 0.33 -0.75 4.63 4.00 1yjvA12 ASP 57 HB2 -0.20 0.23 -0.03 -0.04 2.71 2.67 1yjvA12 ASP 57 HB3 -0.17 0.08 0.02 -0.04 2.70 2.59 1yjvA12 ILE 58 H -0.23 0.36 -0.31 -0.55 8.25 7.51 1yjvA12 ILE 58 HA -0.23 0.09 0.55 -0.75 4.18 3.83 1yjvA12 ILE 58 HB -0.28 0.12 0.14 -0.04 1.89 1.83 1yjvA12 ILE 58 HG12 -0.14 0.01 -0.00 -0.04 1.49 1.32 1yjvA12 ILE 58 HG13 -0.27 0.01 -0.06 -0.04 1.21 0.85 1yjvA12 ILE 58 HG23 -0.07 -0.02 -0.15 -0.04 0.93 0.64 1yjvA12 ILE 58 HD13 -0.35 -0.00 -0.09 -0.04 0.88 0.39 1yjvA12 ILE 59 H -0.10 0.53 -0.05 -0.55 8.25 8.08 1yjvA12 ILE 59 HA 0.01 -0.02 0.33 -0.75 4.18 3.74 1yjvA12 ILE 59 HB 0.02 0.09 0.13 -0.04 1.89 2.08 1yjvA12 ILE 59 HG12 -0.06 0.16 -0.20 -0.04 1.49 1.34 1yjvA12 ILE 59 HG13 -0.01 -0.04 -0.10 -0.04 1.21 1.02 1yjvA12 ILE 59 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.83 1yjvA12 ILE 59 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 1yjvA12 HIS 60 H 0.09 0.75 -0.19 -0.55 8.41 8.52 1yjvA12 HIS 60 HA -0.03 -0.04 0.34 -0.75 4.63 4.15 1yjvA12 HIS 60 HB2 -0.08 0.23 0.10 -0.04 3.26 3.47 1yjvA12 HIS 60 HB3 -0.05 0.00 -0.05 -0.04 3.20 3.06 1yjvA12 HIS 60 HD2 -0.03 -0.07 -0.03 -0.04 6.97 6.80 1yjvA12 HIS 60 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.65 1yjvA12 THR 61 H 0.01 0.41 -0.39 -0.55 8.28 7.76 1yjvA12 THR 61 HA 0.06 0.03 0.40 -0.75 4.39 4.12 1yjvA12 THR 61 HB 0.08 0.07 0.14 -0.04 4.32 4.56 1yjvA12 THR 61 HG23 0.26 -0.01 -0.13 -0.04 1.22 1.30 1yjvA12 ILE 62 H 0.06 0.41 -0.12 -0.55 8.25 8.05 1yjvA12 ILE 62 HA 0.22 -0.01 0.24 -0.75 4.18 3.87 1yjvA12 ILE 62 HB 0.06 0.11 0.13 -0.04 1.89 2.15 1yjvA12 ILE 62 HG12 0.03 -0.04 -0.11 -0.04 1.49 1.33 1yjvA12 ILE 62 HG13 0.07 -0.04 -0.07 -0.04 1.21 1.12 1yjvA12 ILE 62 HG23 0.13 -0.02 -0.24 -0.04 0.93 0.75 1yjvA12 ILE 62 HD13 0.06 0.03 -0.10 -0.04 0.88 0.82 1yjvA12 GLU 63 H 0.06 0.63 -0.07 -0.55 8.60 8.67 1yjvA12 GLU 63 HA 0.03 0.16 0.35 -0.75 4.29 4.08 1yjvA12 GLU 63 HB2 -0.02 0.04 0.06 -0.04 2.09 2.12 1yjvA12 GLU 63 HB3 0.02 -0.13 0.05 -0.04 1.99 1.90 1yjvA12 GLU 63 HG2 -0.00 0.12 0.06 -0.04 2.34 2.48 1yjvA12 GLU 63 HG3 -0.09 0.05 -0.01 -0.04 2.34 2.25 1yjvA12 SER 64 H -0.03 0.51 -0.14 -0.55 8.46 8.26 1yjvA12 SER 64 HA -0.08 -0.04 0.31 -0.75 4.49 3.93 1yjvA12 SER 64 HB2 -0.07 -0.03 0.14 -0.04 3.95 3.94 1yjvA12 SER 64 HB3 -0.01 0.09 0.18 -0.04 3.93 4.14 1yjvA12 LEU 65 H -0.00 0.67 -0.11 -0.55 8.37 8.38 1yjvA12 LEU 65 HA -0.07 -0.03 0.32 -0.75 4.35 3.82 1yjvA12 LEU 65 HB2 0.17 0.07 0.11 -0.04 1.64 1.95 1yjvA12 LEU 65 HB3 0.12 -0.10 -0.15 -0.04 1.64 1.47 1yjvA12 LEU 65 HG 0.07 0.15 0.02 -0.04 1.64 1.84 1yjvA12 LEU 65 HD13 0.16 -0.04 -0.19 -0.04 0.93 0.81 1yjvA12 LEU 65 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 1yjvA12 GLY 66 H -0.59 0.26 -0.01 -0.55 8.43 7.54 1yjvA12 GLY 66 HA2 -0.50 0.11 0.24 -0.51 4.01 3.35 1yjvA12 GLY 66 HA3 -1.43 -0.10 0.41 -0.51 4.01 2.38 1yjvA12 PHE 67 H -0.26 0.34 0.21 -0.55 8.34 8.08 1yjvA12 PHE 67 HA -0.00 0.17 0.38 -0.75 4.62 4.41 1yjvA12 PHE 67 HB2 -0.00 0.06 -0.22 -0.04 3.15 2.95 1yjvA12 PHE 67 HB3 0.00 0.05 -0.14 -0.04 3.06 2.93 1yjvA12 PHE 67 HD2 0.00 0.08 -0.21 -0.04 7.28 7.11 1yjvA12 PHE 67 HE2 -0.00 0.03 -0.16 -0.04 7.38 7.21 1yjvA12 PHE 67 HZ 0.00 -0.07 -0.10 -0.04 7.32 7.11 1yjvA12 GLU 68 H 0.20 0.66 0.10 -0.55 8.60 9.01 1yjvA12 GLU 68 HA 0.05 0.13 0.83 -0.75 4.29 4.55 1yjvA12 GLU 68 HB2 0.06 -0.10 0.10 -0.04 2.09 2.10 1yjvA12 GLU 68 HB3 0.04 0.04 0.02 -0.04 1.99 2.04 1yjvA12 GLU 68 HG2 0.02 0.07 -0.08 -0.04 2.34 2.31 1yjvA12 GLU 68 HG3 0.04 0.02 -0.24 -0.04 2.34 2.12 1yjvA12 ALA 69 H 0.05 0.15 0.07 -0.55 8.40 8.12 1yjvA12 ALA 69 HA 0.04 0.24 0.75 -0.75 4.34 4.62 1yjvA12 ALA 69 HB3 0.03 -0.02 0.01 -0.04 1.41 1.39 1yjvA12 SER 70 H 0.02 0.72 0.29 -0.55 8.46 8.94 1yjvA12 SER 70 HA 0.01 0.01 0.40 -0.75 4.49 4.16 1yjvA12 SER 70 HB2 0.01 0.09 0.04 -0.04 3.95 4.05 1yjvA12 SER 70 HB3 0.01 -0.06 0.06 -0.04 3.93 3.90 1yjvA12 LEU 71 H 0.01 0.14 0.13 -0.55 8.37 8.10 1yjvA12 LEU 71 HA 0.00 0.01 0.71 -0.75 4.35 4.31 1yjvA12 LEU 71 HB2 0.01 0.04 0.08 -0.04 1.64 1.73 1yjvA12 LEU 71 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 1yjvA12 LEU 71 HG 0.01 -0.04 0.06 -0.04 1.64 1.62 1yjvA12 LEU 71 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1yjvA12 LEU 71 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1yjvA12 VAL 72 H 0.00 0.09 0.22 -0.55 8.24 8.00 1yjvA12 VAL 72 HA 0.00 0.17 0.56 -0.75 4.13 4.10 1yjvA12 VAL 72 HB 0.00 -0.01 0.12 -0.04 2.12 2.19 1yjvA12 VAL 72 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 1yjvA12 VAL 72 HG23 0.01 0.03 -0.11 -0.04 0.95 0.84 1yjvA12 LYS 73 H -0.00 0.28 0.22 -0.55 8.42 8.36 1yjvA12 LYS 73 HA -0.01 0.09 0.45 -0.75 4.32 4.10 1yjvA12 LYS 73 HB2 0.00 -0.03 -0.01 -0.04 1.87 1.79 1yjvA12 LYS 73 HB3 0.00 0.11 0.17 -0.04 1.79 2.02 1yjvA12 LYS 73 HG2 0.00 -0.16 -0.13 -0.04 1.46 1.13 1yjvA12 LYS 73 HG3 -0.00 0.06 0.03 -0.04 1.46 1.50 1yjvA12 LYS 73 HD2 0.00 0.02 0.02 -0.04 1.69 1.70 1yjvA12 LYS 73 HD3 0.00 0.00 0.02 -0.04 1.68 1.67 1yjvA12 LYS 73 HE2 0.00 0.05 0.02 -0.04 2.99 3.01 1yjvA12 LYS 73 HE3 0.00 -0.13 0.02 -0.04 2.99 2.83 1yjvA12 ILE 74 H 0.00 0.64 0.27 -0.55 8.25 8.61 1yjvA12 ILE 74 HA 0.00 -0.01 0.32 -0.75 4.18 3.75 1yjvA12 ILE 74 HB 0.01 0.01 -0.02 -0.04 1.89 1.85 1yjvA12 ILE 74 HG12 0.01 -0.01 0.03 -0.04 1.49 1.48 1yjvA12 ILE 74 HG13 0.01 0.02 0.10 -0.04 1.21 1.30 1yjvA12 ILE 74 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 1yjvA12 ILE 74 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.82 1yjvA12 GLU 75 H 0.00 -0.01 -0.14 -0.55 8.60 7.91 1yjvA12 GLU 75 HA 0.00 0.17 0.28 -0.75 4.29 4.00 1yjvA12 GLU 75 HB2 0.00 -0.04 -0.01 -0.04 2.09 2.00 1yjvA12 GLU 75 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 1yjvA12 GLU 75 HG2 0.01 0.05 -0.03 -0.04 2.34 2.32 1yjvA12 GLU 75 HG3 0.01 0.18 -0.49 -0.04 2.34 1.99