============================================================================= 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 -3.356 9.453 7.240 -99.200 -91.000 TYR 42 0.840 7.936 4.327 10.639 -99.200 -91.000 HIS 49 0.900 -0.734 -3.700 5.274 -99.200 -91.000 HIS 69 0.900 16.562 -4.857 -1.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ywyA9 MET 23 HA -0.05 0.06 0.04 -0.75 4.52 3.81 1ywyA9 MET 23 HB2 -0.05 -0.03 0.10 -0.04 2.15 2.13 1ywyA9 MET 23 HB3 -0.15 0.01 0.20 -0.04 2.03 2.05 1ywyA9 MET 23 HG2 -0.13 -0.01 0.08 -0.04 2.63 2.52 1ywyA9 MET 23 HG3 -0.06 0.05 0.08 -0.04 2.56 2.59 1ywyA9 MET 23 HE3 -0.01 -0.04 0.02 -0.04 2.10 2.02 1ywyA9 SER 24 H -0.03 0.15 0.08 -0.55 8.46 8.12 1ywyA9 SER 24 HA -0.03 0.03 0.87 -0.75 4.49 4.60 1ywyA9 SER 24 HB2 -0.02 0.04 0.04 -0.04 3.95 3.97 1ywyA9 SER 24 HB3 -0.01 0.01 0.07 -0.04 3.93 3.95 1ywyA9 ILE 25 H -0.04 0.03 0.21 -0.55 8.25 7.90 1ywyA9 ILE 25 HA -0.05 -0.04 0.55 -0.75 4.18 3.89 1ywyA9 ILE 25 HB -0.04 0.08 -0.03 -0.04 1.89 1.87 1ywyA9 ILE 25 HG12 -0.03 -0.01 -0.12 -0.04 1.49 1.30 1ywyA9 ILE 25 HG13 -0.03 -0.14 0.11 -0.04 1.21 1.12 1ywyA9 ILE 25 HG23 -0.07 0.01 -0.04 -0.04 0.93 0.79 1ywyA9 ILE 25 HD13 -0.02 0.06 -0.29 -0.04 0.88 0.59 1ywyA9 GLU 26 H -0.03 0.24 0.22 -0.55 8.60 8.48 1ywyA9 GLU 26 HA -0.01 0.18 0.98 -0.75 4.29 4.69 1ywyA9 GLU 26 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.08 1ywyA9 GLU 26 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 1ywyA9 GLU 26 HG2 -0.01 -0.04 0.17 -0.04 2.34 2.43 1ywyA9 GLU 26 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.29 1ywyA9 ILE 27 H -0.00 0.28 0.22 -0.55 8.25 8.19 1ywyA9 ILE 27 HA -0.00 0.11 0.89 -0.75 4.18 4.42 1ywyA9 ILE 27 HB -0.00 0.01 -0.26 -0.04 1.89 1.59 1ywyA9 ILE 27 HG12 0.00 0.00 0.03 -0.04 1.49 1.49 1ywyA9 ILE 27 HG13 0.00 0.08 -0.05 -0.04 1.21 1.19 1ywyA9 ILE 27 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.83 1ywyA9 ILE 27 HD13 0.00 0.02 -0.26 -0.04 0.88 0.60 1ywyA9 ASP 28 H 0.00 0.60 0.20 -0.55 8.40 8.65 1ywyA9 ASP 28 HA 0.00 0.18 1.05 -0.75 4.63 5.11 1ywyA9 ASP 28 HB2 0.01 0.12 -0.06 -0.04 2.71 2.73 1ywyA9 ASP 28 HB3 0.00 -0.32 0.25 -0.04 2.70 2.59 1ywyA9 SER 29 H 0.00 0.23 0.07 -0.55 8.46 8.22 1ywyA9 SER 29 HA 0.00 0.17 0.53 -0.75 4.49 4.44 1ywyA9 SER 29 HB2 0.00 -0.01 0.11 -0.04 3.95 4.01 1ywyA9 SER 29 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 1ywyA9 GLU 30 H 0.00 0.02 -0.05 -0.55 8.60 8.02 1ywyA9 GLU 30 HA 0.00 0.13 0.36 -0.75 4.29 4.03 1ywyA9 GLU 30 HB2 0.00 -0.05 0.13 -0.04 2.09 2.13 1ywyA9 GLU 30 HB3 0.00 0.01 -0.00 -0.04 1.99 1.96 1ywyA9 GLU 30 HG2 0.00 0.06 0.05 -0.04 2.34 2.41 1ywyA9 GLU 30 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 1ywyA9 GLN 31 H 0.00 -0.06 -0.22 -0.55 8.47 7.65 1ywyA9 GLN 31 HA 0.00 0.23 0.75 -0.75 4.36 4.59 1ywyA9 GLN 31 HB2 0.00 -0.09 0.05 -0.04 2.15 2.08 1ywyA9 GLN 31 HB3 0.00 0.03 -0.04 -0.04 2.02 1.97 1ywyA9 GLN 31 HG2 0.00 0.08 -0.05 -0.04 2.40 2.40 1ywyA9 GLN 31 HG3 0.00 -0.04 -0.06 -0.04 2.39 2.26 1ywyA9 GLN 31 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 1ywyA9 GLN 31 HE22 0.00 0.01 -0.03 -0.04 7.69 7.64 1ywyA9 GLY 32 H 0.00 0.22 -0.13 -0.55 8.43 7.98 1ywyA9 GLY 32 HA2 0.00 0.02 0.40 -0.51 4.01 3.93 1ywyA9 GLY 32 HA3 0.00 0.11 0.63 -0.51 4.01 4.24 1ywyA9 VAL 33 H 0.01 0.07 0.12 -0.55 8.24 7.88 1ywyA9 VAL 33 HA 0.01 0.20 1.02 -0.75 4.13 4.61 1ywyA9 VAL 33 HB 0.01 -0.09 -0.02 -0.04 2.12 1.98 1ywyA9 VAL 33 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 1ywyA9 VAL 33 HG23 0.01 0.03 -0.21 -0.04 0.95 0.74 1ywyA9 CYS 34 H 0.02 0.66 0.29 -0.55 8.50 8.92 1ywyA9 CYS 34 HA 0.01 0.09 0.97 -0.75 4.58 4.90 1ywyA9 CYS 34 HB2 0.01 0.01 -0.09 -0.04 2.97 2.85 1ywyA9 CYS 34 HB3 0.01 0.01 -0.09 -0.04 2.97 2.86 1ywyA9 SER 35 H 0.00 0.43 -0.09 -0.55 8.46 8.25 1ywyA9 SER 35 HA 0.04 0.08 0.66 -0.75 4.49 4.51 1ywyA9 SER 35 HB2 0.03 0.12 -0.20 -0.04 3.95 3.85 1ywyA9 SER 35 HB3 0.01 -0.05 -0.15 -0.04 3.93 3.70 1ywyA9 VAL 36 H -0.03 0.13 0.05 -0.55 8.24 7.84 1ywyA9 VAL 36 HA -0.05 0.02 0.90 -0.75 4.13 4.24 1ywyA9 VAL 36 HB -0.12 -0.02 -0.04 -0.04 2.12 1.89 1ywyA9 VAL 36 HG13 -0.31 -0.00 -0.12 -0.04 0.97 0.49 1ywyA9 VAL 36 HG23 -0.12 0.05 -0.15 -0.04 0.95 0.69 1ywyA9 GLU 37 H -0.05 0.33 0.02 -0.55 8.60 8.36 1ywyA9 GLU 37 HA -0.02 0.11 0.75 -0.75 4.29 4.38 1ywyA9 GLU 37 HB2 -0.02 0.26 0.16 -0.04 2.09 2.44 1ywyA9 GLU 37 HB3 -0.02 -0.06 -0.00 -0.04 1.99 1.86 1ywyA9 GLU 37 HG2 -0.01 -0.04 0.11 -0.04 2.34 2.36 1ywyA9 GLU 37 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.30 1ywyA9 ILE 38 H -0.01 0.28 0.22 -0.55 8.25 8.19 1ywyA9 ILE 38 HA -0.03 0.18 0.47 -0.75 4.18 4.05 1ywyA9 ILE 38 HB -0.00 -0.11 -0.14 -0.04 1.89 1.59 1ywyA9 ILE 38 HG12 -0.06 0.16 -1.05 -0.04 1.49 0.50 1ywyA9 ILE 38 HG13 -0.00 -0.08 -0.38 -0.04 1.21 0.71 1ywyA9 ILE 38 HG23 -0.05 0.03 0.04 -0.04 0.93 0.91 1ywyA9 ILE 38 HD13 0.04 0.01 -0.22 -0.04 0.88 0.67 1ywyA9 GLU 39 H -0.01 0.20 0.11 -0.55 8.60 8.36 1ywyA9 GLU 39 HA 0.00 0.08 0.35 -0.75 4.29 3.97 1ywyA9 GLU 39 HB2 0.00 0.05 0.10 -0.04 2.09 2.20 1ywyA9 GLU 39 HB3 0.00 0.01 0.14 -0.04 1.99 2.10 1ywyA9 GLU 39 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 1ywyA9 GLU 39 HG3 0.01 0.06 -0.20 -0.04 2.34 2.16 1ywyA9 GLY 40 H 0.01 -0.08 -0.83 -0.55 8.43 6.99 1ywyA9 GLY 40 HA2 0.01 0.21 0.72 -0.51 4.01 4.44 1ywyA9 GLY 40 HA3 0.01 0.00 0.24 -0.51 4.01 3.75 1ywyA9 SER 41 H 0.01 0.33 -0.01 -0.55 8.46 8.25 1ywyA9 SER 41 HA 0.03 -0.06 0.34 -0.75 4.49 4.06 1ywyA9 SER 41 HB2 0.01 -0.12 0.21 -0.04 3.95 4.01 1ywyA9 SER 41 HB3 0.01 0.03 0.12 -0.04 3.93 4.06 1ywyA9 ARG 42 H 0.09 -0.00 0.15 -0.55 8.46 8.15 1ywyA9 ARG 42 HA 0.02 0.06 0.38 -0.75 4.34 4.05 1ywyA9 ARG 42 HB2 0.01 0.27 -0.28 -0.04 1.90 1.86 1ywyA9 ARG 42 HB3 0.00 -0.06 0.13 -0.04 1.80 1.83 1ywyA9 ARG 42 HG2 -0.02 -0.05 0.09 -0.04 1.67 1.65 1ywyA9 ARG 42 HG3 -0.01 -0.01 0.11 -0.04 1.67 1.72 1ywyA9 ARG 42 HD2 0.00 0.04 0.01 -0.04 3.22 3.23 1ywyA9 ARG 42 HD3 -0.01 -0.06 0.03 -0.04 3.22 3.14 1ywyA9 HIS 43 H 0.12 0.07 0.19 -0.55 8.41 8.24 1ywyA9 HIS 43 HA -0.01 0.29 0.95 -0.75 4.63 5.11 1ywyA9 HIS 43 HB2 -0.01 -0.04 0.11 -0.04 3.26 3.28 1ywyA9 HIS 43 HB3 -0.01 -0.01 0.07 -0.04 3.20 3.21 1ywyA9 HIS 43 HD2 -0.02 -0.03 -0.18 -0.04 6.97 6.70 1ywyA9 HIS 43 HE1 -0.01 0.08 -0.04 -0.04 7.75 7.73 1ywyA9 ARG 44 H 0.10 0.15 0.08 -0.55 8.46 8.23 1ywyA9 ARG 44 HA 0.05 0.16 0.47 -0.75 4.34 4.27 1ywyA9 ARG 44 HB2 0.00 0.09 -0.47 -0.04 1.90 1.49 1ywyA9 ARG 44 HB3 -0.00 -0.02 -0.06 -0.04 1.80 1.68 1ywyA9 ARG 44 HG2 0.01 -0.05 0.00 -0.04 1.67 1.59 1ywyA9 ARG 44 HG3 0.02 0.01 0.15 -0.04 1.67 1.81 1ywyA9 ARG 44 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.15 1ywyA9 ARG 44 HD3 0.00 0.04 -0.04 -0.04 3.22 3.18 1ywyA9 ALA 45 H 0.04 0.31 0.31 -0.55 8.40 8.51 1ywyA9 ALA 45 HA 0.02 0.12 0.44 -0.75 4.34 4.17 1ywyA9 ALA 45 HB3 0.05 0.01 -0.11 -0.04 1.41 1.32 1ywyA9 PRO 46 HA 0.01 0.23 0.71 -0.51 4.44 4.88 1ywyA9 PRO 46 HB2 0.01 -0.08 0.01 -0.04 2.28 2.18 1ywyA9 PRO 46 HB3 0.01 0.11 0.13 -0.04 2.02 2.23 1ywyA9 PRO 46 HG2 0.02 0.04 0.10 -0.04 2.03 2.14 1ywyA9 PRO 46 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1ywyA9 PRO 46 HD2 0.02 0.12 0.23 -0.04 3.68 4.02 1ywyA9 PRO 46 HD3 0.02 0.16 0.23 -0.04 3.65 4.01 1ywyA9 VAL 47 H 0.01 0.57 0.25 -0.55 8.24 8.53 1ywyA9 VAL 47 HA 0.01 0.07 0.38 -0.75 4.13 3.84 1ywyA9 VAL 47 HB 0.01 0.12 -0.07 -0.04 2.12 2.13 1ywyA9 VAL 47 HG13 0.01 0.02 -0.23 -0.04 0.97 0.72 1ywyA9 VAL 47 HG23 0.01 -0.04 -0.49 -0.04 0.95 0.39 1ywyA9 ASP 48 H 0.01 0.10 -0.12 -0.55 8.40 7.85 1ywyA9 ASP 48 HA 0.01 0.25 0.39 -0.75 4.63 4.52 1ywyA9 ASP 48 HB2 0.00 0.04 0.14 -0.04 2.71 2.86 1ywyA9 ASP 48 HB3 0.01 0.03 0.10 -0.04 2.70 2.80 1ywyA9 SER 49 H 0.01 0.17 -1.01 -0.55 8.46 7.09 1ywyA9 SER 49 HA 0.01 0.25 0.92 -0.75 4.49 4.91 1ywyA9 SER 49 HB2 0.02 0.10 0.12 -0.04 3.95 4.14 1ywyA9 SER 49 HB3 0.02 -0.05 0.19 -0.04 3.93 4.05 1ywyA9 LEU 50 H 0.02 0.25 -0.30 -0.55 8.37 7.79 1ywyA9 LEU 50 HA 0.04 0.23 0.95 -0.75 4.35 4.82 1ywyA9 LEU 50 HB2 0.02 0.10 0.12 -0.04 1.64 1.83 1ywyA9 LEU 50 HB3 0.03 -0.09 0.12 -0.04 1.64 1.66 1ywyA9 LEU 50 HG 0.02 0.06 -0.11 -0.04 1.64 1.56 1ywyA9 LEU 50 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.88 1ywyA9 LEU 50 HD23 0.02 0.01 -0.03 -0.04 0.89 0.86 1ywyA9 ARG 51 H 0.07 0.32 0.29 -0.55 8.46 8.58 1ywyA9 ARG 51 HA 0.02 0.08 0.62 -0.75 4.34 4.31 1ywyA9 ARG 51 HB2 0.03 -0.00 -0.24 -0.04 1.90 1.64 1ywyA9 ARG 51 HB3 -0.01 -0.04 -0.13 -0.04 1.80 1.58 1ywyA9 ARG 51 HG2 -0.01 0.23 0.15 -0.04 1.67 1.99 1ywyA9 ARG 51 HG3 -0.07 -0.03 -0.05 -0.04 1.67 1.48 1ywyA9 ARG 51 HD2 -0.01 -0.09 0.07 -0.04 3.22 3.15 1ywyA9 ARG 51 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.13 1ywyA9 ILE 52 H 0.03 0.20 0.13 -0.55 8.25 8.07 1ywyA9 ILE 52 HA 0.10 0.20 1.09 -0.75 4.18 4.81 1ywyA9 ILE 52 HB 0.03 -0.17 0.26 -0.04 1.89 1.97 1ywyA9 ILE 52 HG12 0.04 -0.05 -0.05 -0.04 1.49 1.39 1ywyA9 ILE 52 HG13 0.03 0.34 0.02 -0.04 1.21 1.55 1ywyA9 ILE 52 HG23 0.04 0.01 0.03 -0.04 0.93 0.98 1ywyA9 ILE 52 HD13 0.01 -0.05 0.06 -0.04 0.88 0.86 1ywyA9 GLY 53 H 0.13 0.56 0.25 -0.55 8.43 8.82 1ywyA9 GLY 53 HA2 0.09 0.17 0.77 -0.51 4.01 4.53 1ywyA9 GLY 53 HA3 0.26 0.07 0.21 -0.51 4.01 4.04 1ywyA9 THR 54 H 0.09 0.28 0.18 -0.55 8.28 8.28 1ywyA9 THR 54 HA 0.06 0.21 1.08 -0.75 4.39 4.98 1ywyA9 THR 54 HB 0.05 0.01 0.01 -0.04 4.32 4.35 1ywyA9 THR 54 HG23 0.04 0.04 -0.26 -0.04 1.22 1.00 1ywyA9 ASP 55 H 0.04 1.14 0.32 -0.55 8.40 9.35 1ywyA9 ASP 55 HA 0.04 0.22 0.97 -0.75 4.63 5.11 1ywyA9 ASP 55 HB2 0.02 0.13 0.01 -0.04 2.71 2.83 1ywyA9 ASP 55 HB3 0.01 -0.19 0.16 -0.04 2.70 2.64 1ywyA9 ALA 56 H 0.03 0.33 0.13 -0.55 8.40 8.33 1ywyA9 ALA 56 HA 0.01 0.08 0.40 -0.75 4.34 4.08 1ywyA9 ALA 56 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 1ywyA9 GLU 57 H 0.01 -0.03 -0.55 -0.55 8.60 7.48 1ywyA9 GLU 57 HA 0.00 0.12 0.36 -0.75 4.29 4.02 1ywyA9 GLU 57 HB2 -0.00 -0.03 -0.02 -0.04 2.09 2.00 1ywyA9 GLU 57 HB3 -0.00 0.07 0.01 -0.04 1.99 2.03 1ywyA9 GLU 57 HG2 0.01 -0.07 0.00 -0.04 2.34 2.25 1ywyA9 GLU 57 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1ywyA9 ALA 58 H 0.00 0.18 -0.16 -0.55 8.40 7.88 1ywyA9 ALA 58 HA -0.00 0.25 0.76 -0.75 4.34 4.59 1ywyA9 ALA 58 HB3 -0.01 -0.02 -0.03 -0.04 1.41 1.31 1ywyA9 ARG 59 H 0.01 0.09 -0.03 -0.55 8.46 7.98 1ywyA9 ARG 59 HA 0.02 -0.05 0.25 -0.75 4.34 3.80 1ywyA9 ARG 59 HB2 0.01 0.18 -0.14 -0.04 1.90 1.91 1ywyA9 ARG 59 HB3 0.01 -0.05 0.19 -0.04 1.80 1.92 1ywyA9 ARG 59 HG2 0.01 -0.05 0.01 -0.04 1.67 1.60 1ywyA9 ARG 59 HG3 0.01 0.10 -0.09 -0.04 1.67 1.64 1ywyA9 ARG 59 HD2 0.00 0.04 -0.08 -0.04 3.22 3.14 1ywyA9 ARG 59 HD3 0.00 0.00 -0.04 -0.04 3.22 3.14 1ywyA9 LEU 60 H 0.02 0.25 0.07 -0.55 8.37 8.16 1ywyA9 LEU 60 HA 0.03 0.21 0.90 -0.75 4.35 4.73 1ywyA9 LEU 60 HB2 0.02 -0.08 -0.06 -0.04 1.64 1.48 1ywyA9 LEU 60 HB3 0.02 0.03 0.09 -0.04 1.64 1.75 1ywyA9 LEU 60 HG 0.01 0.27 -0.50 -0.04 1.64 1.38 1ywyA9 LEU 60 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1ywyA9 LEU 60 HD23 0.02 0.05 0.06 -0.04 0.89 0.98 1ywyA9 SER 61 H 0.03 0.14 0.20 -0.55 8.46 8.28 1ywyA9 SER 61 HA 0.05 0.13 0.92 -0.75 4.49 4.83 1ywyA9 SER 61 HB2 0.02 -0.03 0.12 -0.04 3.95 4.02 1ywyA9 SER 61 HB3 0.03 0.11 0.15 -0.04 3.93 4.18 1ywyA9 VAL 62 H 0.05 0.97 0.39 -0.55 8.24 9.10 1ywyA9 VAL 62 HA 0.01 0.11 1.04 -0.75 4.13 4.53 1ywyA9 VAL 62 HB -0.08 0.08 0.17 -0.04 2.12 2.26 1ywyA9 VAL 62 HG13 0.02 0.00 -0.35 -0.04 0.97 0.60 1ywyA9 VAL 62 HG23 0.03 -0.03 -0.38 -0.04 0.95 0.53 1ywyA9 LEU 63 H -0.07 0.43 0.27 -0.55 8.37 8.45 1ywyA9 LEU 63 HA 0.04 0.22 1.11 -0.75 4.35 4.97 1ywyA9 LEU 63 HB2 -0.02 -0.00 -0.09 -0.04 1.64 1.49 1ywyA9 LEU 63 HB3 -0.06 -0.04 -0.03 -0.04 1.64 1.46 1ywyA9 LEU 63 HG -0.03 -0.04 -0.11 -0.04 1.64 1.41 1ywyA9 LEU 63 HD13 -0.05 -0.03 -0.49 -0.04 0.93 0.32 1ywyA9 LEU 63 HD23 0.03 0.06 0.06 -0.04 0.89 1.00 1ywyA9 TYR 64 H 0.15 0.68 0.35 -0.55 8.29 8.91 1ywyA9 TYR 64 HA -0.00 0.35 0.99 -0.75 4.56 5.15 1ywyA9 TYR 64 HB2 0.00 0.15 0.01 -0.04 3.06 3.19 1ywyA9 TYR 64 HB3 0.00 -0.07 -0.03 -0.04 2.98 2.84 1ywyA9 TYR 64 HD2 0.01 -0.18 -0.21 -0.04 7.15 6.73 1ywyA9 TYR 64 HE2 0.01 -0.04 -0.19 -0.04 6.85 6.59 1ywyA9 ILE 65 H 0.05 0.17 0.05 -0.55 8.25 7.96 1ywyA9 ILE 65 HA 0.08 0.22 0.77 -0.75 4.18 4.51 1ywyA9 ILE 65 HB 0.02 0.07 -0.20 -0.04 1.89 1.74 1ywyA9 ILE 65 HG12 0.12 0.02 -0.22 -0.04 1.49 1.37 1ywyA9 ILE 65 HG13 0.07 0.11 -0.01 -0.04 1.21 1.34 1ywyA9 ILE 65 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.75 1ywyA9 ILE 65 HD13 0.05 -0.02 -0.16 -0.04 0.88 0.72 1ywyA9 ASP 66 H 0.08 0.28 0.13 -0.55 8.40 8.34 1ywyA9 ASP 66 HA 0.06 0.08 0.33 -0.75 4.63 4.35 1ywyA9 ASP 66 HB2 0.09 -0.04 -0.38 -0.04 2.71 2.35 1ywyA9 ASP 66 HB3 0.08 0.08 0.29 -0.04 2.70 3.11 1ywyA9 GLY 67 H 0.15 -0.03 -0.21 -0.55 8.43 7.80 1ywyA9 GLY 67 HA2 0.24 0.02 0.22 -0.51 4.01 3.98 1ywyA9 GLY 67 HA3 0.11 0.15 0.53 -0.51 4.01 4.28 1ywyA9 LYS 68 H 0.10 -0.18 -0.21 -0.55 8.42 7.57 1ywyA9 LYS 68 HA -0.03 0.26 0.84 -0.75 4.32 4.64 1ywyA9 LYS 68 HB2 -0.03 -0.02 0.05 -0.04 1.87 1.83 1ywyA9 LYS 68 HB3 0.03 0.14 -0.12 -0.04 1.79 1.80 1ywyA9 LYS 68 HG2 -0.00 0.29 0.05 -0.04 1.46 1.76 1ywyA9 LYS 68 HG3 -0.09 -0.25 -0.15 -0.04 1.46 0.93 1ywyA9 LYS 68 HD2 -0.13 -0.05 -0.16 -0.04 1.69 1.31 1ywyA9 LYS 68 HD3 -0.12 -0.05 -0.29 -0.04 1.68 1.17 1ywyA9 LYS 68 HE2 0.01 0.07 -0.05 -0.04 2.99 2.98 1ywyA9 LYS 68 HE3 -0.09 -0.02 -0.09 -0.04 2.99 2.74 1ywyA9 ARG 69 H -0.15 0.22 0.06 -0.55 8.46 8.04 1ywyA9 ARG 69 HA -0.54 0.29 0.88 -0.75 4.34 4.21 1ywyA9 ARG 69 HB2 -0.34 0.03 -0.23 -0.04 1.90 1.32 1ywyA9 ARG 69 HB3 -0.14 -0.01 0.10 -0.04 1.80 1.70 1ywyA9 ARG 69 HG2 -0.48 0.03 -0.04 -0.04 1.67 1.13 1ywyA9 ARG 69 HG3 -0.14 -0.02 -0.10 -0.04 1.67 1.37 1ywyA9 ARG 69 HD2 -0.09 0.03 -0.53 -0.04 3.22 2.59 1ywyA9 ARG 69 HD3 -0.07 -0.02 -0.22 -0.04 3.22 2.87 1ywyA9 LEU 70 H -0.19 0.38 0.24 -0.55 8.37 8.25 1ywyA9 LEU 70 HA -0.05 0.22 0.89 -0.75 4.35 4.67 1ywyA9 LEU 70 HB2 -0.18 0.03 0.11 -0.04 1.64 1.57 1ywyA9 LEU 70 HB3 -0.13 -0.02 -0.16 -0.04 1.64 1.28 1ywyA9 LEU 70 HG -0.15 -0.10 -0.42 -0.04 1.64 0.94 1ywyA9 LEU 70 HD13 -0.25 0.08 -0.10 -0.04 0.93 0.62 1ywyA9 LEU 70 HD23 -0.15 0.01 -0.14 -0.04 0.89 0.56 1ywyA9 HIS 71 H -0.31 0.20 0.16 -0.55 8.41 7.93 1ywyA9 HIS 71 HA -0.04 0.16 0.98 -0.75 4.63 4.98 1ywyA9 HIS 71 HB2 -0.02 0.07 0.03 -0.04 3.26 3.30 1ywyA9 HIS 71 HB3 -0.03 -0.01 0.02 -0.04 3.20 3.13 1ywyA9 HIS 71 HD2 -0.02 0.01 -0.05 -0.04 6.97 6.87 1ywyA9 HIS 71 HE1 -0.02 0.01 0.05 -0.04 7.75 7.75 1ywyA9 ILE 72 H 0.02 0.30 0.24 -0.55 8.25 8.26 1ywyA9 ILE 72 HA -0.05 0.32 0.97 -0.75 4.18 4.66 1ywyA9 ILE 72 HB -0.04 -0.10 0.11 -0.04 1.89 1.81 1ywyA9 ILE 72 HG12 -0.01 -0.02 -0.22 -0.04 1.49 1.20 1ywyA9 ILE 72 HG13 -0.00 0.14 -0.39 -0.04 1.21 0.91 1ywyA9 ILE 72 HG23 -0.08 0.02 -0.29 -0.04 0.93 0.54 1ywyA9 ILE 72 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.64 1ywyA9 SER 73 H -0.01 0.11 0.20 -0.55 8.46 8.21 1ywyA9 SER 73 HA 0.01 0.17 0.47 -0.75 4.49 4.39 1ywyA9 SER 73 HB2 0.00 0.14 0.15 -0.04 3.95 4.21 1ywyA9 SER 73 HB3 -0.01 0.07 0.22 -0.04 3.93 4.17 1ywyA9 GLU 74 H 0.01 0.21 0.23 -0.55 8.60 8.50 1ywyA9 GLU 74 HA 0.00 0.16 0.46 -0.75 4.29 4.16 1ywyA9 GLU 74 HB2 -0.01 0.04 0.09 -0.04 2.09 2.17 1ywyA9 GLU 74 HB3 0.00 0.08 0.19 -0.04 1.99 2.23 1ywyA9 GLU 74 HG2 -0.00 -0.16 0.18 -0.04 2.34 2.32 1ywyA9 GLU 74 HG3 -0.01 0.07 -0.13 -0.04 2.34 2.22 1ywyA9 GLU 75 H -0.01 0.11 -0.00 -0.55 8.60 8.16 1ywyA9 GLU 75 HA -0.01 0.16 0.39 -0.75 4.29 4.08 1ywyA9 GLU 75 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 1ywyA9 GLU 75 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.97 1ywyA9 GLU 75 HG2 -0.01 0.02 -0.13 -0.04 2.34 2.19 1ywyA9 GLU 75 HG3 -0.01 0.03 0.06 -0.04 2.34 2.37 1ywyA9 ASP 76 H -0.01 -0.01 -0.40 -0.55 8.40 7.43 1ywyA9 ASP 76 HA -0.01 0.14 0.39 -0.75 4.63 4.40 1ywyA9 ASP 76 HB2 -0.01 -0.14 0.13 -0.04 2.71 2.65 1ywyA9 ASP 76 HB3 -0.01 0.05 -0.07 -0.04 2.70 2.62 1ywyA9 ALA 77 H -0.01 0.61 -0.23 -0.55 8.40 8.23 1ywyA9 ALA 77 HA -0.00 -0.00 0.31 -0.75 4.34 3.89 1ywyA9 ALA 77 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 1ywyA9 GLN 78 H -0.01 0.30 -0.52 -0.55 8.47 7.69 1ywyA9 GLN 78 HA -0.01 0.08 0.47 -0.75 4.36 4.15 1ywyA9 GLN 78 HB2 -0.02 -0.03 0.00 -0.04 2.15 2.06 1ywyA9 GLN 78 HB3 -0.02 0.10 0.02 -0.04 2.02 2.08 1ywyA9 GLN 78 HG2 -0.02 -0.02 -0.07 -0.04 2.40 2.25 1ywyA9 GLN 78 HG3 -0.03 -0.00 -0.21 -0.04 2.39 2.10 1ywyA9 GLN 78 HE21 -0.02 0.04 0.06 -0.04 6.97 7.01 1ywyA9 GLN 78 HE22 -0.01 -0.06 0.01 -0.04 7.69 7.59 1ywyA9 ARG 79 H -0.01 0.36 -0.13 -0.55 8.46 8.13 1ywyA9 ARG 79 HA -0.01 0.08 0.40 -0.75 4.34 4.05 1ywyA9 ARG 79 HB2 -0.01 0.03 0.20 -0.04 1.90 2.08 1ywyA9 ARG 79 HB3 -0.01 -0.02 -0.08 -0.04 1.80 1.65 1ywyA9 ARG 79 HG2 -0.01 -0.00 0.03 -0.04 1.67 1.65 1ywyA9 ARG 79 HG3 -0.01 0.02 0.01 -0.04 1.67 1.65 1ywyA9 ARG 79 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1ywyA9 ARG 79 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.15 1ywyA9 LEU 80 H -0.00 0.60 -0.31 -0.55 8.37 8.11 1ywyA9 LEU 80 HA -0.00 0.02 0.33 -0.75 4.35 3.94 1ywyA9 LEU 80 HB2 -0.00 0.15 0.06 -0.04 1.64 1.81 1ywyA9 LEU 80 HB3 0.00 0.01 -0.07 -0.04 1.64 1.54 1ywyA9 LEU 80 HG -0.01 -0.01 -0.17 -0.04 1.64 1.42 1ywyA9 LEU 80 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 1ywyA9 LEU 80 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 1ywyA9 VAL 81 H 0.00 0.36 -0.24 -0.55 8.24 7.82 1ywyA9 VAL 81 HA 0.01 0.10 0.28 -0.75 4.13 3.76 1ywyA9 VAL 81 HB 0.00 0.07 0.12 -0.04 2.12 2.27 1ywyA9 VAL 81 HG13 0.00 0.03 -0.20 -0.04 0.97 0.75 1ywyA9 VAL 81 HG23 0.01 -0.08 -0.24 -0.04 0.95 0.60 1ywyA9 VAL 82 H -0.00 0.49 -0.18 -0.55 8.24 8.00 1ywyA9 VAL 82 HA -0.00 0.03 0.30 -0.75 4.13 3.71 1ywyA9 VAL 82 HB -0.00 0.04 0.10 -0.04 2.12 2.22 1ywyA9 VAL 82 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.85 1ywyA9 VAL 82 HG23 -0.00 0.02 0.04 -0.04 0.95 0.96 1ywyA9 ALA 83 H -0.00 0.30 -0.67 -0.55 8.40 7.49 1ywyA9 ALA 83 HA 0.00 -0.04 0.39 -0.75 4.34 3.94 1ywyA9 ALA 83 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1ywyA9 GLY 84 H 0.00 0.54 -0.27 -0.55 8.43 8.15 1ywyA9 GLY 84 HA2 0.00 -0.00 0.24 -0.51 4.01 3.74 1ywyA9 GLY 84 HA3 0.00 0.00 0.64 -0.51 4.01 4.15 1ywyA9 ALA 85 H 0.00 0.32 0.14 -0.55 8.40 8.31 1ywyA9 ALA 85 HA 0.01 0.08 0.36 -0.75 4.34 4.04 1ywyA9 ALA 85 HB3 0.01 -0.00 -0.27 -0.04 1.41 1.11 1ywyA9 GLU 86 H 0.01 0.13 -0.10 -0.55 8.60 8.09 1ywyA9 GLU 86 HA 0.00 0.17 0.48 -0.75 4.29 4.19 1ywyA9 GLU 86 HB2 0.00 0.40 0.24 -0.04 2.09 2.70 1ywyA9 GLU 86 HB3 -0.00 -0.18 0.02 -0.04 1.99 1.79 1ywyA9 GLU 86 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.33 1ywyA9 GLU 86 HG3 -0.00 -0.06 0.08 -0.04 2.34 2.32 1ywyA9 ASP 87 H 0.00 0.27 0.15 -0.55 8.40 8.28 1ywyA9 ASP 87 HA 0.01 0.08 1.05 -0.75 4.63 5.02 1ywyA9 ASP 87 HB2 0.01 0.13 -0.02 -0.04 2.71 2.79 1ywyA9 ASP 87 HB3 0.01 0.03 0.13 -0.04 2.70 2.82 1ywyA9 GLN 88 H 0.02 0.09 0.18 -0.55 8.47 8.21 1ywyA9 GLN 88 HA 0.01 0.29 0.98 -0.75 4.36 4.89 1ywyA9 GLN 88 HB2 -0.00 0.08 0.03 -0.04 2.15 2.22 1ywyA9 GLN 88 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1ywyA9 GLN 88 HG2 -0.01 -0.10 -0.17 -0.04 2.40 2.08 1ywyA9 GLN 88 HG3 -0.03 0.04 -0.04 -0.04 2.39 2.32 1ywyA9 GLN 88 HE21 -0.01 -0.05 -0.14 -0.04 6.97 6.74 1ywyA9 GLN 88 HE22 -0.01 0.07 -0.05 -0.04 7.69 7.66 1ywyA9 ARG 89 H 0.03 -0.03 0.09 -0.55 8.46 8.00 1ywyA9 ARG 89 HA 0.04 0.14 0.39 -0.75 4.34 4.15 1ywyA9 ARG 89 HB2 0.04 0.04 0.06 -0.04 1.90 1.99 1ywyA9 ARG 89 HB3 0.06 -0.18 -0.07 -0.04 1.80 1.57 1ywyA9 ARG 89 HG2 0.05 0.05 -0.10 -0.04 1.67 1.62 1ywyA9 ARG 89 HG3 0.06 0.01 -0.10 -0.04 1.67 1.60 1ywyA9 ARG 89 HD2 0.04 -0.10 -0.18 -0.04 3.22 2.94 1ywyA9 ARG 89 HD3 0.06 -0.03 -0.55 -0.04 3.22 2.66 1ywyA9 ARG 90 H 0.03 0.07 -0.40 -0.55 8.46 7.61 1ywyA9 ARG 90 HA 0.03 0.09 0.18 -0.75 4.34 3.88 1ywyA9 ARG 90 HB2 0.03 0.07 -0.41 -0.04 1.90 1.54 1ywyA9 ARG 90 HB3 0.05 0.07 0.27 -0.04 1.80 2.14 1ywyA9 ARG 90 HG2 0.03 -0.02 -0.07 -0.04 1.67 1.57 1ywyA9 ARG 90 HG3 0.03 0.01 -0.08 -0.04 1.67 1.59 1ywyA9 ARG 90 HD2 0.02 0.00 -0.07 -0.04 3.22 3.13 1ywyA9 ARG 90 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 1ywyA9 HIS 91 H 0.14 0.66 -0.34 -0.55 8.41 8.32 1ywyA9 HIS 91 HA 0.00 0.08 0.30 -0.75 4.63 4.26 1ywyA9 HIS 91 HB2 0.01 0.08 0.08 -0.04 3.26 3.40 1ywyA9 HIS 91 HB3 0.01 -0.11 0.02 -0.04 3.20 3.08 1ywyA9 HIS 91 HD2 0.00 0.04 0.01 -0.04 6.97 6.98 1ywyA9 HIS 91 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 1ywyA9 LEU 92 H 0.04 -0.01 -0.27 -0.55 8.37 7.58 1ywyA9 LEU 92 HA -0.14 -0.08 0.27 -0.75 4.35 3.65 1ywyA9 LEU 92 HB2 -0.01 -0.03 0.02 -0.04 1.64 1.58 1ywyA9 LEU 92 HB3 0.00 -0.12 -0.01 -0.04 1.64 1.47 1ywyA9 LEU 92 HG -0.03 0.08 -0.30 -0.04 1.64 1.34 1ywyA9 LEU 92 HD13 -0.01 0.06 -0.30 -0.04 0.93 0.64 1ywyA9 LEU 92 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 1ywyA9 MET 93 H -0.14 -0.14 0.20 -0.55 8.47 7.85 1ywyA9 MET 93 HA -0.03 0.10 0.66 -0.75 4.52 4.50 1ywyA9 MET 93 HB2 -0.05 0.09 0.04 -0.04 2.15 2.18 1ywyA9 MET 93 HB3 -0.03 0.09 -0.08 -0.04 2.03 1.97 1ywyA9 MET 93 HG2 -0.01 0.05 0.14 -0.04 2.63 2.78 1ywyA9 MET 93 HG3 -0.00 0.22 -0.18 -0.04 2.56 2.55 1ywyA9 MET 93 HE3 0.01 -0.02 -0.03 -0.04 2.10 2.02 1ywyA9 ALA 94 H -0.11 0.04 0.14 -0.55 8.40 7.93 1ywyA9 ALA 94 HA -0.06 -0.11 0.44 -0.75 4.34 3.86 1ywyA9 ALA 94 HB3 -0.04 -0.00 -0.00 -0.04 1.41 1.33 1ywyA9 ASP 95 H -0.02 -0.01 0.09 -0.55 8.40 7.91 1ywyA9 ASP 95 HA -0.01 -0.02 0.34 -0.75 4.63 4.19 1ywyA9 ASP 95 HB2 -0.01 0.22 -0.33 -0.04 2.71 2.55 1ywyA9 ASP 95 HB3 -0.01 0.03 0.05 -0.04 2.70 2.72 1ywyA9 ASP 96 H -0.00 0.16 0.03 -0.55 8.40 8.04 1ywyA9 ASP 96 HA -0.00 0.35 0.75 -0.75 4.63 4.98 1ywyA9 ASP 96 HB2 0.00 -0.03 0.05 -0.04 2.71 2.69 1ywyA9 ASP 96 HB3 0.00 0.04 0.04 -0.04 2.70 2.74