============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 21 0.900 -3.101 10.114 8.575 -99.200 -91.000 TYR 42 0.840 7.313 3.618 10.194 -99.200 -91.000 HIS 49 0.900 1.062 -4.655 5.777 -99.200 -91.000 HIS 69 0.900 22.017 2.821 0.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ywyA12 MET 23 HA -0.00 0.15 0.18 -0.75 4.52 4.09 1ywyA12 MET 23 HB2 0.04 0.02 0.13 -0.04 2.15 2.30 1ywyA12 MET 23 HB3 -0.00 -0.03 0.02 -0.04 2.03 1.98 1ywyA12 MET 23 HG2 -0.02 -0.02 0.05 -0.04 2.63 2.60 1ywyA12 MET 23 HG3 0.00 -0.04 0.08 -0.04 2.56 2.56 1ywyA12 MET 23 HE3 0.02 -0.01 0.04 -0.04 2.10 2.12 1ywyA12 SER 24 H 0.00 0.14 0.09 -0.55 8.46 8.15 1ywyA12 SER 24 HA 0.01 0.02 0.85 -0.75 4.49 4.61 1ywyA12 SER 24 HB2 0.00 0.02 0.13 -0.04 3.95 4.07 1ywyA12 SER 24 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 1ywyA12 ILE 25 H 0.01 0.06 0.18 -0.55 8.25 7.95 1ywyA12 ILE 25 HA 0.01 -0.02 0.52 -0.75 4.18 3.93 1ywyA12 ILE 25 HB 0.02 0.06 -0.04 -0.04 1.89 1.89 1ywyA12 ILE 25 HG12 0.02 0.03 -0.21 -0.04 1.49 1.29 1ywyA12 ILE 25 HG13 0.02 -0.13 0.06 -0.04 1.21 1.11 1ywyA12 ILE 25 HG23 0.02 -0.00 -0.07 -0.04 0.93 0.83 1ywyA12 ILE 25 HD13 0.02 0.03 -0.38 -0.04 0.88 0.50 1ywyA12 GLU 26 H 0.02 0.19 0.08 -0.55 8.60 8.34 1ywyA12 GLU 26 HA 0.01 0.18 0.98 -0.75 4.29 4.71 1ywyA12 GLU 26 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 1ywyA12 GLU 26 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 1ywyA12 GLU 26 HG2 0.01 -0.05 0.18 -0.04 2.34 2.43 1ywyA12 GLU 26 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1ywyA12 ILE 27 H 0.01 0.25 0.21 -0.55 8.25 8.17 1ywyA12 ILE 27 HA 0.01 0.16 0.97 -0.75 4.18 4.57 1ywyA12 ILE 27 HB 0.01 0.02 -0.21 -0.04 1.89 1.68 1ywyA12 ILE 27 HG12 0.01 0.02 -0.10 -0.04 1.49 1.38 1ywyA12 ILE 27 HG13 0.01 -0.09 -0.01 -0.04 1.21 1.08 1ywyA12 ILE 27 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 1ywyA12 ILE 27 HD13 0.01 0.02 -0.08 -0.04 0.88 0.80 1ywyA12 ASP 28 H 0.01 0.51 0.16 -0.55 8.40 8.54 1ywyA12 ASP 28 HA 0.01 0.17 1.06 -0.75 4.63 5.11 1ywyA12 ASP 28 HB2 0.01 0.02 -0.16 -0.04 2.71 2.54 1ywyA12 ASP 28 HB3 0.01 -0.26 0.31 -0.04 2.70 2.71 1ywyA12 SER 29 H 0.01 0.24 0.03 -0.55 8.46 8.19 1ywyA12 SER 29 HA 0.01 0.16 0.48 -0.75 4.49 4.38 1ywyA12 SER 29 HB2 0.01 -0.02 0.08 -0.04 3.95 3.97 1ywyA12 SER 29 HB3 0.00 0.05 -0.05 -0.04 3.93 3.89 1ywyA12 GLU 30 H 0.01 0.00 -0.15 -0.55 8.60 7.92 1ywyA12 GLU 30 HA 0.00 0.11 0.34 -0.75 4.29 3.99 1ywyA12 GLU 30 HB2 0.00 -0.09 0.10 -0.04 2.09 2.06 1ywyA12 GLU 30 HB3 0.00 0.07 -0.06 -0.04 1.99 1.96 1ywyA12 GLU 30 HG2 0.00 0.05 0.03 -0.04 2.34 2.39 1ywyA12 GLU 30 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 1ywyA12 GLN 31 H 0.00 -0.07 -0.20 -0.55 8.47 7.65 1ywyA12 GLN 31 HA 0.00 0.28 0.92 -0.75 4.36 4.80 1ywyA12 GLN 31 HB2 0.00 -0.09 0.05 -0.04 2.15 2.07 1ywyA12 GLN 31 HB3 0.00 0.02 -0.05 -0.04 2.02 1.95 1ywyA12 GLN 31 HG2 0.00 0.11 -0.02 -0.04 2.40 2.45 1ywyA12 GLN 31 HG3 0.00 -0.04 -0.09 -0.04 2.39 2.23 1ywyA12 GLN 31 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 1ywyA12 GLN 31 HE22 0.00 0.01 -0.02 -0.04 7.69 7.63 1ywyA12 GLY 32 H 0.01 0.31 0.09 -0.55 8.43 8.30 1ywyA12 GLY 32 HA2 0.01 -0.00 0.37 -0.51 4.01 3.87 1ywyA12 GLY 32 HA3 0.00 0.17 0.81 -0.51 4.01 4.48 1ywyA12 VAL 33 H 0.01 -0.07 0.09 -0.55 8.24 7.73 1ywyA12 VAL 33 HA 0.01 0.12 0.68 -0.75 4.13 4.19 1ywyA12 VAL 33 HB 0.01 -0.05 -0.03 -0.04 2.12 2.01 1ywyA12 VAL 33 HG13 0.01 0.02 -0.12 -0.04 0.97 0.83 1ywyA12 VAL 33 HG23 0.00 0.03 -0.20 -0.04 0.95 0.74 1ywyA12 CYS 34 H 0.02 0.53 0.22 -0.55 8.50 8.72 1ywyA12 CYS 34 HA 0.02 0.04 0.94 -0.75 4.58 4.83 1ywyA12 CYS 34 HB2 0.03 0.08 -0.00 -0.04 2.97 3.03 1ywyA12 CYS 34 HB3 0.02 0.15 0.09 -0.04 2.97 3.19 1ywyA12 SER 35 H 0.02 0.31 -0.10 -0.55 8.46 8.15 1ywyA12 SER 35 HA 0.05 0.11 0.74 -0.75 4.49 4.63 1ywyA12 SER 35 HB2 0.03 0.12 -0.03 -0.04 3.95 4.03 1ywyA12 SER 35 HB3 0.02 -0.02 -0.29 -0.04 3.93 3.60 1ywyA12 VAL 36 H 0.04 0.14 0.04 -0.55 8.24 7.91 1ywyA12 VAL 36 HA 0.01 0.10 0.88 -0.75 4.13 4.37 1ywyA12 VAL 36 HB 0.01 -0.04 -0.06 -0.04 2.12 1.99 1ywyA12 VAL 36 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.78 1ywyA12 VAL 36 HG23 -0.01 0.06 -0.32 -0.04 0.95 0.63 1ywyA12 GLU 37 H -0.00 0.41 0.08 -0.55 8.60 8.54 1ywyA12 GLU 37 HA -0.00 0.14 0.89 -0.75 4.29 4.57 1ywyA12 GLU 37 HB2 0.00 0.15 0.15 -0.04 2.09 2.36 1ywyA12 GLU 37 HB3 -0.00 -0.02 -0.02 -0.04 1.99 1.91 1ywyA12 GLU 37 HG2 0.00 -0.02 0.09 -0.04 2.34 2.37 1ywyA12 GLU 37 HG3 0.01 0.02 -0.05 -0.04 2.34 2.28 1ywyA12 ILE 38 H -0.01 0.28 0.22 -0.55 8.25 8.19 1ywyA12 ILE 38 HA -0.02 0.18 0.48 -0.75 4.18 4.07 1ywyA12 ILE 38 HB -0.04 -0.09 -0.13 -0.04 1.89 1.59 1ywyA12 ILE 38 HG12 -0.05 0.14 -1.02 -0.04 1.49 0.52 1ywyA12 ILE 38 HG13 -0.04 -0.09 -0.39 -0.04 1.21 0.65 1ywyA12 ILE 38 HG23 -0.05 0.04 0.05 -0.04 0.93 0.93 1ywyA12 ILE 38 HD13 -0.15 0.02 -0.22 -0.04 0.88 0.49 1ywyA12 GLU 39 H -0.02 0.20 0.11 -0.55 8.60 8.35 1ywyA12 GLU 39 HA -0.01 0.07 0.35 -0.75 4.29 3.94 1ywyA12 GLU 39 HB2 -0.01 0.04 0.10 -0.04 2.09 2.19 1ywyA12 GLU 39 HB3 -0.01 0.01 0.14 -0.04 1.99 2.09 1ywyA12 GLU 39 HG2 -0.02 0.02 0.01 -0.04 2.34 2.31 1ywyA12 GLU 39 HG3 -0.02 -0.14 -0.08 -0.04 2.34 2.05 1ywyA12 GLY 40 H -0.02 -0.08 -0.85 -0.55 8.43 6.93 1ywyA12 GLY 40 HA2 -0.00 0.21 0.73 -0.51 4.01 4.44 1ywyA12 GLY 40 HA3 -0.00 0.00 0.25 -0.51 4.01 3.74 1ywyA12 SER 41 H -0.00 0.35 0.03 -0.55 8.46 8.29 1ywyA12 SER 41 HA -0.00 -0.06 0.35 -0.75 4.49 4.03 1ywyA12 SER 41 HB2 0.00 -0.21 0.26 -0.04 3.95 3.96 1ywyA12 SER 41 HB3 0.01 0.04 0.16 -0.04 3.93 4.10 1ywyA12 ARG 42 H 0.06 0.00 0.16 -0.55 8.46 8.13 1ywyA12 ARG 42 HA 0.05 0.05 0.37 -0.75 4.34 4.05 1ywyA12 ARG 42 HB2 0.04 0.22 -0.39 -0.04 1.90 1.73 1ywyA12 ARG 42 HB3 0.08 -0.04 0.15 -0.04 1.80 1.94 1ywyA12 ARG 42 HG2 0.03 -0.05 0.09 -0.04 1.67 1.70 1ywyA12 ARG 42 HG3 0.03 -0.01 0.14 -0.04 1.67 1.78 1ywyA12 ARG 42 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 1ywyA12 ARG 42 HD3 0.02 0.08 0.01 -0.04 3.22 3.28 1ywyA12 HIS 43 H 0.12 0.10 0.20 -0.55 8.41 8.28 1ywyA12 HIS 43 HA -0.00 0.30 0.96 -0.75 4.63 5.14 1ywyA12 HIS 43 HB2 -0.00 -0.09 0.03 -0.04 3.26 3.15 1ywyA12 HIS 43 HB3 -0.00 -0.03 0.04 -0.04 3.20 3.16 1ywyA12 HIS 43 HD2 -0.00 -0.07 -0.09 -0.04 6.97 6.77 1ywyA12 HIS 43 HE1 -0.01 0.00 0.00 -0.04 7.75 7.70 1ywyA12 ARG 44 H -0.08 0.22 0.09 -0.55 8.46 8.14 1ywyA12 ARG 44 HA 0.03 0.15 0.51 -0.75 4.34 4.27 1ywyA12 ARG 44 HB2 -0.00 0.22 -0.12 -0.04 1.90 1.95 1ywyA12 ARG 44 HB3 -0.04 -0.01 -0.06 -0.04 1.80 1.65 1ywyA12 ARG 44 HG2 -0.01 -0.02 -0.19 -0.04 1.67 1.41 1ywyA12 ARG 44 HG3 0.01 -0.02 0.02 -0.04 1.67 1.63 1ywyA12 ARG 44 HD2 -0.01 0.02 -0.08 -0.04 3.22 3.11 1ywyA12 ARG 44 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.07 1ywyA12 ALA 45 H 0.02 0.49 0.29 -0.55 8.40 8.65 1ywyA12 ALA 45 HA -0.00 0.12 0.48 -0.75 4.34 4.18 1ywyA12 ALA 45 HB3 0.02 0.06 -0.02 -0.04 1.41 1.43 1ywyA12 PRO 46 HA 0.01 0.11 0.70 -0.51 4.44 4.74 1ywyA12 PRO 46 HB2 0.01 -0.05 0.03 -0.04 2.28 2.22 1ywyA12 PRO 46 HB3 0.01 0.14 0.10 -0.04 2.02 2.22 1ywyA12 PRO 46 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 1ywyA12 PRO 46 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 1ywyA12 PRO 46 HD2 0.01 0.16 0.23 -0.04 3.68 4.03 1ywyA12 PRO 46 HD3 -0.00 0.15 0.19 -0.04 3.65 3.95 1ywyA12 VAL 47 H 0.01 0.31 0.16 -0.55 8.24 8.17 1ywyA12 VAL 47 HA 0.02 0.02 0.30 -0.75 4.13 3.72 1ywyA12 VAL 47 HB 0.01 0.02 0.04 -0.04 2.12 2.15 1ywyA12 VAL 47 HG13 0.01 0.03 -0.69 -0.04 0.97 0.28 1ywyA12 VAL 47 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 1ywyA12 ASP 48 H 0.01 0.07 -0.22 -0.55 8.40 7.71 1ywyA12 ASP 48 HA 0.01 0.35 0.44 -0.75 4.63 4.68 1ywyA12 ASP 48 HB2 0.00 0.01 0.13 -0.04 2.71 2.82 1ywyA12 ASP 48 HB3 0.01 0.03 0.12 -0.04 2.70 2.82 1ywyA12 SER 49 H 0.01 0.48 -0.87 -0.55 8.46 7.54 1ywyA12 SER 49 HA 0.01 0.20 0.95 -0.75 4.49 4.89 1ywyA12 SER 49 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 1ywyA12 SER 49 HB3 0.01 -0.09 0.25 -0.04 3.93 4.06 1ywyA12 LEU 50 H 0.02 0.49 -0.17 -0.55 8.37 8.16 1ywyA12 LEU 50 HA 0.05 0.17 0.92 -0.75 4.35 4.73 1ywyA12 LEU 50 HB2 0.03 0.23 0.21 -0.04 1.64 2.07 1ywyA12 LEU 50 HB3 0.04 -0.15 0.15 -0.04 1.64 1.63 1ywyA12 LEU 50 HG 0.03 0.10 -0.27 -0.04 1.64 1.47 1ywyA12 LEU 50 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 1ywyA12 LEU 50 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 1ywyA12 ARG 51 H 0.07 0.24 0.23 -0.55 8.46 8.44 1ywyA12 ARG 51 HA -0.00 0.03 0.63 -0.75 4.34 4.25 1ywyA12 ARG 51 HB2 -0.01 0.17 -0.15 -0.04 1.90 1.86 1ywyA12 ARG 51 HB3 0.04 -0.04 0.03 -0.04 1.80 1.79 1ywyA12 ARG 51 HG2 -0.27 -0.04 -0.15 -0.04 1.67 1.16 1ywyA12 ARG 51 HG3 -0.12 0.06 -0.20 -0.04 1.67 1.37 1ywyA12 ARG 51 HD2 -0.07 -0.05 -0.00 -0.04 3.22 3.05 1ywyA12 ARG 51 HD3 -0.05 0.09 0.03 -0.04 3.22 3.25 1ywyA12 ILE 52 H -0.01 0.21 0.07 -0.55 8.25 7.97 1ywyA12 ILE 52 HA 0.09 0.20 1.12 -0.75 4.18 4.84 1ywyA12 ILE 52 HB 0.01 -0.04 0.30 -0.04 1.89 2.12 1ywyA12 ILE 52 HG12 0.05 -0.07 -0.06 -0.04 1.49 1.37 1ywyA12 ILE 52 HG13 0.03 0.21 -0.05 -0.04 1.21 1.36 1ywyA12 ILE 52 HG23 0.04 0.02 0.06 -0.04 0.93 1.00 1ywyA12 ILE 52 HD13 0.03 -0.07 0.07 -0.04 0.88 0.86 1ywyA12 GLY 53 H 0.11 0.66 0.29 -0.55 8.43 8.95 1ywyA12 GLY 53 HA2 -0.04 0.15 0.66 -0.51 4.01 4.27 1ywyA12 GLY 53 HA3 -0.02 0.07 0.20 -0.51 4.01 3.75 1ywyA12 THR 54 H 0.03 0.28 0.17 -0.55 8.28 8.20 1ywyA12 THR 54 HA 0.06 0.15 1.11 -0.75 4.39 4.96 1ywyA12 THR 54 HB 0.02 0.04 0.07 -0.04 4.32 4.40 1ywyA12 THR 54 HG23 0.03 0.03 -0.20 -0.04 1.22 1.03 1ywyA12 ASP 55 H 0.06 1.18 0.32 -0.55 8.40 9.41 1ywyA12 ASP 55 HA 0.06 0.20 0.93 -0.75 4.63 5.07 1ywyA12 ASP 55 HB2 0.07 0.13 -0.03 -0.04 2.71 2.84 1ywyA12 ASP 55 HB3 0.06 -0.20 0.10 -0.04 2.70 2.62 1ywyA12 ALA 56 H 0.03 0.31 0.14 -0.55 8.40 8.34 1ywyA12 ALA 56 HA 0.02 0.10 0.45 -0.75 4.34 4.16 1ywyA12 ALA 56 HB3 0.02 0.05 0.08 -0.04 1.41 1.51 1ywyA12 GLU 57 H 0.03 -0.02 -0.48 -0.55 8.60 7.58 1ywyA12 GLU 57 HA 0.02 0.13 0.38 -0.75 4.29 4.07 1ywyA12 GLU 57 HB2 0.04 -0.05 -0.01 -0.04 2.09 2.04 1ywyA12 GLU 57 HB3 0.03 0.07 -0.01 -0.04 1.99 2.04 1ywyA12 GLU 57 HG2 0.02 -0.12 0.02 -0.04 2.34 2.22 1ywyA12 GLU 57 HG3 0.02 0.04 -0.00 -0.04 2.34 2.35 1ywyA12 ALA 58 H 0.04 0.13 -0.20 -0.55 8.40 7.82 1ywyA12 ALA 58 HA 0.02 0.25 0.75 -0.75 4.34 4.60 1ywyA12 ALA 58 HB3 0.03 -0.01 -0.04 -0.04 1.41 1.34 1ywyA12 ARG 59 H 0.03 0.03 -0.12 -0.55 8.46 7.85 1ywyA12 ARG 59 HA 0.02 -0.01 0.30 -0.75 4.34 3.89 1ywyA12 ARG 59 HB2 0.01 0.15 -0.09 -0.04 1.90 1.93 1ywyA12 ARG 59 HB3 0.01 -0.04 0.17 -0.04 1.80 1.91 1ywyA12 ARG 59 HG2 0.01 -0.03 0.02 -0.04 1.67 1.64 1ywyA12 ARG 59 HG3 0.01 0.05 -0.19 -0.04 1.67 1.51 1ywyA12 ARG 59 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1ywyA12 ARG 59 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 1ywyA12 LEU 60 H 0.04 0.28 0.04 -0.55 8.37 8.18 1ywyA12 LEU 60 HA 0.03 0.21 0.89 -0.75 4.35 4.72 1ywyA12 LEU 60 HB2 0.02 -0.01 0.11 -0.04 1.64 1.71 1ywyA12 LEU 60 HB3 0.02 0.12 -0.25 -0.04 1.64 1.50 1ywyA12 LEU 60 HG 0.09 0.21 -0.36 -0.04 1.64 1.53 1ywyA12 LEU 60 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1ywyA12 LEU 60 HD23 0.11 -0.03 -0.09 -0.04 0.89 0.83 1ywyA12 SER 61 H 0.04 0.14 0.19 -0.55 8.46 8.28 1ywyA12 SER 61 HA 0.05 0.12 0.87 -0.75 4.49 4.78 1ywyA12 SER 61 HB2 0.04 -0.03 0.13 -0.04 3.95 4.05 1ywyA12 SER 61 HB3 0.05 0.10 0.13 -0.04 3.93 4.17 1ywyA12 VAL 62 H 0.09 1.06 0.44 -0.55 8.24 9.28 1ywyA12 VAL 62 HA 0.07 0.10 1.17 -0.75 4.13 4.73 1ywyA12 VAL 62 HB 0.02 0.04 0.07 -0.04 2.12 2.22 1ywyA12 VAL 62 HG13 0.03 -0.04 -0.46 -0.04 0.97 0.46 1ywyA12 VAL 62 HG23 0.22 -0.07 -0.43 -0.04 0.95 0.63 1ywyA12 LEU 63 H -0.00 0.61 0.34 -0.55 8.37 8.78 1ywyA12 LEU 63 HA 0.16 0.22 1.10 -0.75 4.35 5.07 1ywyA12 LEU 63 HB2 0.05 0.04 -0.04 -0.04 1.64 1.66 1ywyA12 LEU 63 HB3 0.02 -0.06 -0.02 -0.04 1.64 1.55 1ywyA12 LEU 63 HG 0.03 -0.03 -0.14 -0.04 1.64 1.46 1ywyA12 LEU 63 HD13 -0.02 -0.05 -0.37 -0.04 0.93 0.45 1ywyA12 LEU 63 HD23 0.08 0.01 -0.18 -0.04 0.89 0.75 1ywyA12 TYR 64 H 0.25 0.70 0.29 -0.55 8.29 8.98 1ywyA12 TYR 64 HA -0.00 0.19 0.81 -0.75 4.56 4.80 1ywyA12 TYR 64 HB2 0.00 0.12 0.14 -0.04 3.06 3.28 1ywyA12 TYR 64 HB3 0.01 -0.10 0.01 -0.04 2.98 2.85 1ywyA12 TYR 64 HD2 -0.00 -0.14 -0.26 -0.04 7.15 6.71 1ywyA12 TYR 64 HE2 -0.01 -0.07 -0.17 -0.04 6.85 6.57 1ywyA12 ILE 65 H 0.01 0.20 -0.10 -0.55 8.25 7.81 1ywyA12 ILE 65 HA 0.09 0.23 0.95 -0.75 4.18 4.70 1ywyA12 ILE 65 HB 0.06 -0.03 -0.20 -0.04 1.89 1.68 1ywyA12 ILE 65 HG12 0.21 0.07 -0.24 -0.04 1.49 1.49 1ywyA12 ILE 65 HG13 0.09 0.08 -0.10 -0.04 1.21 1.23 1ywyA12 ILE 65 HG23 0.01 -0.01 -0.03 -0.04 0.93 0.87 1ywyA12 ILE 65 HD13 0.13 -0.01 -0.14 -0.04 0.88 0.82 1ywyA12 ASP 66 H 0.08 0.25 0.02 -0.55 8.40 8.21 1ywyA12 ASP 66 HA 0.05 0.05 0.35 -0.75 4.63 4.32 1ywyA12 ASP 66 HB2 0.12 0.06 -0.36 -0.04 2.71 2.49 1ywyA12 ASP 66 HB3 0.06 0.04 0.23 -0.04 2.70 2.99 1ywyA12 GLY 67 H 0.09 0.08 -0.03 -0.55 8.43 8.03 1ywyA12 GLY 67 HA2 0.11 0.01 0.25 -0.51 4.01 3.87 1ywyA12 GLY 67 HA3 0.06 0.06 0.33 -0.51 4.01 3.95 1ywyA12 LYS 68 H 0.05 -0.02 -0.26 -0.55 8.42 7.63 1ywyA12 LYS 68 HA -0.10 0.26 0.85 -0.75 4.32 4.57 1ywyA12 LYS 68 HB2 -0.02 0.04 -0.20 -0.04 1.87 1.65 1ywyA12 LYS 68 HB3 -0.15 -0.05 -0.05 -0.04 1.79 1.50 1ywyA12 LYS 68 HG2 -0.10 -0.01 0.07 -0.04 1.46 1.39 1ywyA12 LYS 68 HG3 -0.01 0.25 -0.12 -0.04 1.46 1.54 1ywyA12 LYS 68 HD2 -0.27 -0.02 -0.05 -0.04 1.69 1.31 1ywyA12 LYS 68 HD3 -0.18 -0.08 -0.07 -0.04 1.68 1.31 1ywyA12 LYS 68 HE2 -0.18 0.08 -0.02 -0.04 2.99 2.83 1ywyA12 LYS 68 HE3 -0.63 -0.03 -0.06 -0.04 2.99 2.23 1ywyA12 ARG 69 H -0.25 0.22 0.03 -0.55 8.46 7.91 1ywyA12 ARG 69 HA -0.92 0.18 0.72 -0.75 4.34 3.56 1ywyA12 ARG 69 HB2 -0.43 0.05 -0.26 -0.04 1.90 1.22 1ywyA12 ARG 69 HB3 -0.23 -0.00 0.08 -0.04 1.80 1.60 1ywyA12 ARG 69 HG2 -0.40 -0.00 -0.06 -0.04 1.67 1.16 1ywyA12 ARG 69 HG3 -0.08 -0.01 -0.08 -0.04 1.67 1.46 1ywyA12 ARG 69 HD2 -0.19 0.00 -0.20 -0.04 3.22 2.80 1ywyA12 ARG 69 HD3 -0.19 -0.01 -0.46 -0.04 3.22 2.52 1ywyA12 LEU 70 H -0.28 0.42 0.26 -0.55 8.37 8.22 1ywyA12 LEU 70 HA -0.34 0.17 0.68 -0.75 4.35 4.11 1ywyA12 LEU 70 HB2 -0.19 0.03 0.13 -0.04 1.64 1.57 1ywyA12 LEU 70 HB3 -0.18 0.00 -0.27 -0.04 1.64 1.15 1ywyA12 LEU 70 HG -0.07 -0.11 -0.38 -0.04 1.64 1.04 1ywyA12 LEU 70 HD13 -0.01 0.03 -0.13 -0.04 0.93 0.78 1ywyA12 LEU 70 HD23 -0.10 0.01 -0.15 -0.04 0.89 0.61 1ywyA12 HIS 71 H -0.38 0.23 0.14 -0.55 8.41 7.85 1ywyA12 HIS 71 HA -0.00 0.18 1.16 -0.75 4.63 5.21 1ywyA12 HIS 71 HB2 -0.00 0.07 0.03 -0.04 3.26 3.32 1ywyA12 HIS 71 HB3 -0.00 -0.01 -0.02 -0.04 3.20 3.12 1ywyA12 HIS 71 HD2 -0.01 -0.02 -0.04 -0.04 6.97 6.85 1ywyA12 HIS 71 HE1 -0.02 0.02 0.05 -0.04 7.75 7.76 1ywyA12 ILE 72 H 0.07 0.13 0.11 -0.55 8.25 8.01 1ywyA12 ILE 72 HA 0.05 0.33 0.82 -0.75 4.18 4.63 1ywyA12 ILE 72 HB 0.03 -0.11 0.11 -0.04 1.89 1.88 1ywyA12 ILE 72 HG12 0.04 -0.05 -0.15 -0.04 1.49 1.30 1ywyA12 ILE 72 HG13 0.04 0.05 -0.18 -0.04 1.21 1.08 1ywyA12 ILE 72 HG23 0.02 0.01 -0.15 -0.04 0.93 0.77 1ywyA12 ILE 72 HD13 0.03 -0.01 -0.17 -0.04 0.88 0.70 1ywyA12 SER 73 H 0.02 0.17 0.19 -0.55 8.46 8.30 1ywyA12 SER 73 HA 0.01 0.15 0.41 -0.75 4.49 4.31 1ywyA12 SER 73 HB2 0.01 0.07 0.21 -0.04 3.95 4.20 1ywyA12 SER 73 HB3 0.01 -0.29 0.03 -0.04 3.93 3.64 1ywyA12 GLU 74 H 0.01 0.20 0.22 -0.55 8.60 8.48 1ywyA12 GLU 74 HA 0.02 0.16 0.43 -0.75 4.29 4.15 1ywyA12 GLU 74 HB2 0.01 -0.00 0.23 -0.04 2.09 2.29 1ywyA12 GLU 74 HB3 0.01 0.05 0.04 -0.04 1.99 2.04 1ywyA12 GLU 74 HG2 0.02 0.00 0.12 -0.04 2.34 2.44 1ywyA12 GLU 74 HG3 0.01 0.05 0.11 -0.04 2.34 2.47 1ywyA12 GLU 75 H 0.01 0.13 0.01 -0.55 8.60 8.19 1ywyA12 GLU 75 HA 0.01 0.13 0.38 -0.75 4.29 4.06 1ywyA12 GLU 75 HB2 0.01 0.08 0.04 -0.04 2.09 2.18 1ywyA12 GLU 75 HB3 0.01 0.04 0.12 -0.04 1.99 2.11 1ywyA12 GLU 75 HG2 0.01 -0.24 0.04 -0.04 2.34 2.11 1ywyA12 GLU 75 HG3 0.01 0.08 -0.15 -0.04 2.34 2.24 1ywyA12 ASP 76 H 0.01 0.00 -0.42 -0.55 8.40 7.45 1ywyA12 ASP 76 HA 0.01 0.11 0.40 -0.75 4.63 4.40 1ywyA12 ASP 76 HB2 0.01 -0.08 0.14 -0.04 2.71 2.74 1ywyA12 ASP 76 HB3 0.02 0.01 -0.03 -0.04 2.70 2.65 1ywyA12 ALA 77 H 0.02 0.87 -0.12 -0.55 8.40 8.62 1ywyA12 ALA 77 HA 0.03 -0.03 0.35 -0.75 4.34 3.93 1ywyA12 ALA 77 HB3 0.03 0.07 0.00 -0.04 1.41 1.47 1ywyA12 GLN 78 H 0.02 0.38 -0.44 -0.55 8.47 7.89 1ywyA12 GLN 78 HA 0.02 0.09 0.55 -0.75 4.36 4.27 1ywyA12 GLN 78 HB2 0.02 0.04 0.09 -0.04 2.15 2.25 1ywyA12 GLN 78 HB3 0.01 0.10 0.12 -0.04 2.02 2.21 1ywyA12 GLN 78 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.33 1ywyA12 GLN 78 HG3 0.01 -0.03 -0.07 -0.04 2.39 2.26 1ywyA12 GLN 78 HE21 0.02 0.56 0.10 -0.04 6.97 7.61 1ywyA12 GLN 78 HE22 0.02 -0.09 0.03 -0.04 7.69 7.60 1ywyA12 ARG 79 H 0.01 0.47 -0.05 -0.55 8.46 8.34 1ywyA12 ARG 79 HA 0.01 0.03 0.38 -0.75 4.34 4.02 1ywyA12 ARG 79 HB2 0.01 0.06 0.21 -0.04 1.90 2.15 1ywyA12 ARG 79 HB3 0.01 -0.01 -0.10 -0.04 1.80 1.67 1ywyA12 ARG 79 HG2 0.01 -0.01 0.02 -0.04 1.67 1.64 1ywyA12 ARG 79 HG3 0.01 0.01 0.02 -0.04 1.67 1.66 1ywyA12 ARG 79 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 1ywyA12 ARG 79 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1ywyA12 LEU 80 H 0.02 0.47 -0.37 -0.55 8.37 7.94 1ywyA12 LEU 80 HA 0.02 0.02 0.30 -0.75 4.35 3.93 1ywyA12 LEU 80 HB2 0.03 0.20 0.08 -0.04 1.64 1.91 1ywyA12 LEU 80 HB3 0.03 -0.03 -0.07 -0.04 1.64 1.52 1ywyA12 LEU 80 HG 0.02 0.09 -0.08 -0.04 1.64 1.64 1ywyA12 LEU 80 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 1ywyA12 LEU 80 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1ywyA12 VAL 81 H 0.02 0.32 -0.31 -0.55 8.24 7.72 1ywyA12 VAL 81 HA 0.02 0.05 0.49 -0.75 4.13 3.94 1ywyA12 VAL 81 HB 0.02 0.12 0.18 -0.04 2.12 2.40 1ywyA12 VAL 81 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 1ywyA12 VAL 81 HG23 0.02 -0.00 -0.03 -0.04 0.95 0.90 1ywyA12 VAL 82 H 0.01 0.54 -0.05 -0.55 8.24 8.19 1ywyA12 VAL 82 HA 0.01 0.02 0.34 -0.75 4.13 3.75 1ywyA12 VAL 82 HB 0.01 0.02 0.16 -0.04 2.12 2.27 1ywyA12 VAL 82 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 1ywyA12 VAL 82 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 1ywyA12 ALA 83 H 0.01 0.49 -0.45 -0.55 8.40 7.91 1ywyA12 ALA 83 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 1ywyA12 ALA 83 HB3 0.01 -0.02 0.01 -0.04 1.41 1.37 1ywyA12 GLY 84 H 0.01 0.13 -0.30 -0.55 8.43 7.73 1ywyA12 GLY 84 HA2 0.01 0.08 0.24 -0.51 4.01 3.82 1ywyA12 GLY 84 HA3 0.01 0.08 0.85 -0.51 4.01 4.43 1ywyA12 ALA 85 H 0.01 0.12 0.34 -0.55 8.40 8.33 1ywyA12 ALA 85 HA 0.01 0.35 0.71 -0.75 4.34 4.66 1ywyA12 ALA 85 HB3 0.02 -0.10 -0.24 -0.04 1.41 1.06 1ywyA12 GLU 86 H 0.01 0.17 -0.10 -0.55 8.60 8.14 1ywyA12 GLU 86 HA -0.00 0.12 0.40 -0.75 4.29 4.05 1ywyA12 GLU 86 HB2 -0.00 0.43 0.21 -0.04 2.09 2.69 1ywyA12 GLU 86 HB3 -0.02 -0.24 0.07 -0.04 1.99 1.76 1ywyA12 GLU 86 HG2 -0.03 0.01 0.07 -0.04 2.34 2.35 1ywyA12 GLU 86 HG3 -0.02 -0.05 0.05 -0.04 2.34 2.27 1ywyA12 ASP 87 H -0.01 0.24 0.12 -0.55 8.40 8.20 1ywyA12 ASP 87 HA -0.00 0.09 1.03 -0.75 4.63 4.99 1ywyA12 ASP 87 HB2 0.01 0.09 0.08 -0.04 2.71 2.85 1ywyA12 ASP 87 HB3 -0.00 0.06 0.24 -0.04 2.70 2.96 1ywyA12 GLN 88 H -0.03 0.22 0.11 -0.55 8.47 8.22 1ywyA12 GLN 88 HA -0.07 0.28 0.92 -0.75 4.36 4.74 1ywyA12 GLN 88 HB2 -0.09 0.21 0.08 -0.04 2.15 2.31 1ywyA12 GLN 88 HB3 -0.08 -0.00 0.10 -0.04 2.02 2.00 1ywyA12 GLN 88 HG2 -0.06 -0.13 -0.22 -0.04 2.40 1.95 1ywyA12 GLN 88 HG3 -0.08 0.02 -0.05 -0.04 2.39 2.24 1ywyA12 GLN 88 HE21 -0.07 0.03 0.02 -0.04 6.97 6.91 1ywyA12 GLN 88 HE22 -0.07 -0.03 0.04 -0.04 7.69 7.59 1ywyA12 ARG 89 H -0.02 0.01 -0.08 -0.55 8.46 7.82 1ywyA12 ARG 89 HA -0.01 -0.04 0.13 -0.75 4.34 3.68 1ywyA12 ARG 89 HB2 0.02 0.03 -0.16 -0.04 1.90 1.76 1ywyA12 ARG 89 HB3 0.02 0.01 -0.10 -0.04 1.80 1.69 1ywyA12 ARG 89 HG2 0.02 -0.18 -0.23 -0.04 1.67 1.24 1ywyA12 ARG 89 HG3 0.02 0.02 -0.53 -0.04 1.67 1.14 1ywyA12 ARG 89 HD2 0.03 0.03 -0.07 -0.04 3.22 3.17 1ywyA12 ARG 89 HD3 0.03 0.10 -0.12 -0.04 3.22 3.19 1ywyA12 ARG 90 H -0.02 -0.00 -0.80 -0.55 8.46 7.09 1ywyA12 ARG 90 HA -0.03 0.15 0.24 -0.75 4.34 3.95 1ywyA12 ARG 90 HB2 0.03 -0.12 -0.51 -0.04 1.90 1.26 1ywyA12 ARG 90 HB3 0.06 -0.05 -0.17 -0.04 1.80 1.60 1ywyA12 ARG 90 HG2 0.00 0.09 0.24 -0.04 1.67 1.97 1ywyA12 ARG 90 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 1ywyA12 ARG 90 HD2 0.05 -0.05 -0.06 -0.04 3.22 3.12 1ywyA12 ARG 90 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1ywyA12 HIS 91 H 0.06 0.03 -0.21 -0.55 8.41 7.75 1ywyA12 HIS 91 HA -0.00 0.19 0.44 -0.75 4.63 4.51 1ywyA12 HIS 91 HB2 0.00 -0.05 -0.39 -0.04 3.26 2.79 1ywyA12 HIS 91 HB3 0.00 -0.05 0.01 -0.04 3.20 3.12 1ywyA12 HIS 91 HD2 -0.00 -0.02 -0.02 -0.04 6.97 6.88 1ywyA12 HIS 91 HE1 -0.00 -0.01 0.03 -0.04 7.75 7.72 1ywyA12 LEU 92 H 0.11 0.09 -0.03 -0.55 8.37 8.00 1ywyA12 LEU 92 HA 0.05 0.08 0.47 -0.75 4.35 4.19 1ywyA12 LEU 92 HB2 0.07 0.01 -0.41 -0.04 1.64 1.27 1ywyA12 LEU 92 HB3 0.03 0.02 0.00 -0.04 1.64 1.65 1ywyA12 LEU 92 HG 0.03 -0.05 0.13 -0.04 1.64 1.72 1ywyA12 LEU 92 HD13 0.05 0.04 0.03 -0.04 0.93 1.00 1ywyA12 LEU 92 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1ywyA12 MET 93 H 0.03 0.32 0.18 -0.55 8.47 8.45 1ywyA12 MET 93 HA 0.02 0.04 0.37 -0.75 4.52 4.20 1ywyA12 MET 93 HB2 0.01 0.02 0.13 -0.04 2.15 2.27 1ywyA12 MET 93 HB3 0.02 0.23 -0.04 -0.04 2.03 2.20 1ywyA12 MET 93 HG2 0.01 0.02 -0.21 -0.04 2.63 2.41 1ywyA12 MET 93 HG3 0.01 -0.07 -0.16 -0.04 2.56 2.29 1ywyA12 MET 93 HE3 0.00 -0.01 -0.11 -0.04 2.10 1.94 1ywyA12 ALA 94 H 0.01 0.18 0.16 -0.55 8.40 8.20 1ywyA12 ALA 94 HA -0.01 0.21 0.95 -0.75 4.34 4.74 1ywyA12 ALA 94 HB3 0.00 0.02 0.02 -0.04 1.41 1.42 1ywyA12 ASP 95 H -0.01 0.22 0.19 -0.55 8.40 8.25 1ywyA12 ASP 95 HA -0.00 0.23 0.96 -0.75 4.63 5.07 1ywyA12 ASP 95 HB2 -0.00 0.02 0.03 -0.04 2.71 2.71 1ywyA12 ASP 95 HB3 -0.01 0.05 -0.06 -0.04 2.70 2.65 1ywyA12 ASP 96 H -0.00 0.26 0.05 -0.55 8.40 8.15 1ywyA12 ASP 96 HA -0.00 0.29 0.80 -0.75 4.63 4.97 1ywyA12 ASP 96 HB2 -0.00 0.04 0.05 -0.04 2.71 2.76 1ywyA12 ASP 96 HB3 -0.00 0.06 -0.09 -0.04 2.70 2.62