============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iyvA11 SER 1 HA 0.00 -0.11 0.25 -0.75 4.49 3.88 1iyvA11 SER 1 HB2 0.00 0.10 -0.10 -0.04 3.95 3.91 1iyvA11 SER 1 HB3 0.00 -0.10 0.03 -0.04 3.93 3.82 1iyvA11 GLU 2 H 0.00 0.28 0.18 -0.55 8.60 8.51 1iyvA11 GLU 2 HA 0.00 0.24 0.91 -0.75 4.29 4.68 1iyvA11 GLU 2 HB2 0.00 -0.03 0.01 -0.04 2.09 2.03 1iyvA11 GLU 2 HB3 0.00 -0.04 0.12 -0.04 1.99 2.03 1iyvA11 GLU 2 HG2 0.00 0.07 -0.54 -0.04 2.34 1.83 1iyvA11 GLU 2 HG3 0.00 -0.03 -0.08 -0.04 2.34 2.20 1iyvA11 ILE 3 H 0.00 0.20 0.15 -0.55 8.25 8.05 1iyvA11 ILE 3 HA 0.00 0.21 1.11 -0.75 4.18 4.74 1iyvA11 ILE 3 HB 0.00 -0.02 0.10 -0.04 1.89 1.93 1iyvA11 ILE 3 HG12 0.00 0.02 -0.14 -0.04 1.49 1.34 1iyvA11 ILE 3 HG13 0.00 -0.09 -0.51 -0.04 1.21 0.57 1iyvA11 ILE 3 HG23 0.00 0.03 -0.07 -0.04 0.93 0.85 1iyvA11 ILE 3 HD13 0.00 0.00 -0.04 -0.04 0.88 0.80 1iyvA11 ILE 4 H 0.00 0.49 0.28 -0.55 8.25 8.46 1iyvA11 ILE 4 HA 0.00 0.16 0.82 -0.75 4.18 4.41 1iyvA11 ILE 4 HB 0.00 -0.12 0.10 -0.04 1.89 1.83 1iyvA11 ILE 4 HG12 0.00 0.06 -0.09 -0.04 1.49 1.42 1iyvA11 ILE 4 HG13 0.00 -0.00 -0.30 -0.04 1.21 0.87 1iyvA11 ILE 4 HG23 0.00 0.03 -0.15 -0.04 0.93 0.76 1iyvA11 ILE 4 HD13 0.00 -0.04 -0.09 -0.04 0.88 0.71 1iyvA11 ARG 5 H 0.00 0.19 0.12 -0.55 8.46 8.21 1iyvA11 ARG 5 HA 0.00 0.05 0.77 -0.75 4.34 4.40 1iyvA11 ARG 5 HB2 0.00 0.19 -0.36 -0.04 1.90 1.69 1iyvA11 ARG 5 HB3 0.00 -0.08 -0.19 -0.04 1.80 1.49 1iyvA11 ARG 5 HG2 0.00 -0.11 0.01 -0.04 1.67 1.52 1iyvA11 ARG 5 HG3 0.00 0.21 -0.25 -0.04 1.67 1.58 1iyvA11 ARG 5 HD2 0.00 0.03 -0.07 -0.04 3.22 3.13 1iyvA11 ARG 5 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.08 1iyvA11 VAL 6 H 0.00 0.59 0.07 -0.55 8.24 8.36 1iyvA11 VAL 6 HA 0.00 0.01 0.28 -0.75 4.13 3.67 1iyvA11 VAL 6 HB 0.00 -0.17 0.03 -0.04 2.12 1.94 1iyvA11 VAL 6 HG13 0.00 0.05 -0.12 -0.04 0.97 0.85 1iyvA11 VAL 6 HG23 0.00 0.06 -0.15 -0.04 0.95 0.82 1iyvA11 PRO 7 HA 0.00 0.14 0.44 -0.51 4.44 4.51 1iyvA11 PRO 7 HB2 0.00 0.01 0.05 -0.04 2.28 2.30 1iyvA11 PRO 7 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1iyvA11 PRO 7 HG2 0.00 0.04 -0.11 -0.04 2.03 1.92 1iyvA11 PRO 7 HG3 0.00 0.06 0.00 -0.04 2.03 2.05 1iyvA11 PRO 7 HD2 0.00 0.06 0.09 -0.04 3.68 3.78 1iyvA11 PRO 7 HD3 0.00 0.16 0.12 -0.04 3.65 3.89 1iyvA11 ASP 8 H 0.00 0.15 0.10 -0.55 8.40 8.10 1iyvA11 ASP 8 HA 0.00 0.04 0.61 -0.75 4.63 4.53 1iyvA11 ASP 8 HB2 0.00 0.03 0.12 -0.04 2.71 2.81 1iyvA11 ASP 8 HB3 0.00 0.03 0.21 -0.04 2.70 2.90 1iyvA11 ILE 9 H 0.00 0.20 0.23 -0.55 8.25 8.13 1iyvA11 ILE 9 HA 0.00 0.22 0.75 -0.75 4.18 4.39 1iyvA11 ILE 9 HB 0.00 0.03 -0.12 -0.04 1.89 1.76 1iyvA11 ILE 9 HG12 0.00 0.08 -0.19 -0.04 1.49 1.34 1iyvA11 ILE 9 HG13 0.00 -0.07 0.14 -0.04 1.21 1.24 1iyvA11 ILE 9 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.80 1iyvA11 ILE 9 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 1iyvA11 GLY 10 H 0.00 -0.02 0.04 -0.55 8.43 7.91 1iyvA11 GLY 10 HA2 0.00 -0.01 0.30 -0.51 4.01 3.80 1iyvA11 GLY 10 HA3 0.00 0.11 0.42 -0.51 4.01 4.02 1iyvA11 GLY 11 H 0.00 0.08 -0.04 -0.55 8.43 7.92 1iyvA11 GLY 11 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 1iyvA11 GLY 11 HA3 0.00 0.13 0.42 -0.51 4.01 4.05 1iyvA11 ASP 12 H 0.00 0.10 0.14 -0.55 8.40 8.09 1iyvA11 ASP 12 HA 0.00 0.03 0.65 -0.75 4.63 4.56 1iyvA11 ASP 12 HB2 0.00 0.03 0.07 -0.04 2.71 2.76 1iyvA11 ASP 12 HB3 0.00 0.01 0.09 -0.04 2.70 2.76 1iyvA11 GLY 13 H 0.00 0.13 -0.06 -0.55 8.43 7.96 1iyvA11 GLY 13 HA2 0.00 0.15 0.77 -0.51 4.01 4.42 1iyvA11 GLY 13 HA3 0.00 0.17 0.29 -0.51 4.01 3.96 1iyvA11 GLU 14 H 0.00 0.18 0.09 -0.55 8.60 8.33 1iyvA11 GLU 14 HA 0.00 0.10 1.04 -0.75 4.29 4.68 1iyvA11 GLU 14 HB2 0.00 -0.04 -0.11 -0.04 2.09 1.90 1iyvA11 GLU 14 HB3 0.00 0.06 0.17 -0.04 1.99 2.18 1iyvA11 GLU 14 HG2 0.00 0.11 -0.12 -0.04 2.34 2.29 1iyvA11 GLU 14 HG3 0.00 0.03 -0.02 -0.04 2.34 2.31 1iyvA11 VAL 15 H 0.00 0.46 0.23 -0.55 8.24 8.39 1iyvA11 VAL 15 HA 0.00 0.00 0.46 -0.75 4.13 3.84 1iyvA11 VAL 15 HB 0.00 -0.10 0.15 -0.04 2.12 2.13 1iyvA11 VAL 15 HG13 0.00 -0.03 -0.11 -0.04 0.97 0.79 1iyvA11 VAL 15 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.88 1iyvA11 ILE 16 H 0.00 0.22 0.31 -0.55 8.25 8.23 1iyvA11 ILE 16 HA 0.00 0.19 0.96 -0.75 4.18 4.57 1iyvA11 ILE 16 HB 0.00 -0.01 0.24 -0.04 1.89 2.08 1iyvA11 ILE 16 HG12 0.00 0.15 0.07 -0.04 1.49 1.67 1iyvA11 ILE 16 HG13 0.00 -0.06 -0.11 -0.04 1.21 1.00 1iyvA11 ILE 16 HG23 0.00 -0.02 -0.01 -0.04 0.93 0.85 1iyvA11 ILE 16 HD13 0.00 0.02 -0.25 -0.04 0.88 0.61 1iyvA11 GLU 17 H 0.00 0.13 0.30 -0.55 8.60 8.48 1iyvA11 GLU 17 HA 0.00 0.12 0.73 -0.75 4.29 4.39 1iyvA11 GLU 17 HB2 0.00 -0.04 -0.14 -0.04 2.09 1.87 1iyvA11 GLU 17 HB3 0.00 0.03 -0.10 -0.04 1.99 1.88 1iyvA11 GLU 17 HG2 0.00 -0.03 0.16 -0.04 2.34 2.42 1iyvA11 GLU 17 HG3 0.00 0.09 0.02 -0.04 2.34 2.41 1iyvA11 LEU 18 H 0.00 0.17 0.16 -0.55 8.37 8.15 1iyvA11 LEU 18 HA 0.00 0.16 0.92 -0.75 4.35 4.68 1iyvA11 LEU 18 HB2 0.00 -0.04 0.07 -0.04 1.64 1.62 1iyvA11 LEU 18 HB3 0.00 0.04 -0.01 -0.04 1.64 1.63 1iyvA11 LEU 18 HG 0.00 -0.01 -0.02 -0.04 1.64 1.57 1iyvA11 LEU 18 HD13 0.00 -0.00 -0.19 -0.04 0.93 0.70 1iyvA11 LEU 18 HD23 0.00 -0.01 0.01 -0.04 0.89 0.84 1iyvA11 LEU 19 H 0.00 0.42 0.14 -0.55 8.37 8.38 1iyvA11 LEU 19 HA 0.00 0.16 0.74 -0.75 4.35 4.49 1iyvA11 LEU 19 HB2 0.00 -0.01 0.12 -0.04 1.64 1.70 1iyvA11 LEU 19 HB3 0.00 0.02 -0.18 -0.04 1.64 1.44 1iyvA11 LEU 19 HG 0.00 0.28 -0.17 -0.04 1.64 1.71 1iyvA11 LEU 19 HD13 0.00 -0.04 -0.26 -0.04 0.93 0.59 1iyvA11 LEU 19 HD23 0.00 -0.03 -0.32 -0.04 0.89 0.50 1iyvA11 VAL 20 H 0.00 0.19 0.03 -0.55 8.24 7.91 1iyvA11 VAL 20 HA 0.00 0.15 0.69 -0.75 4.13 4.22 1iyvA11 VAL 20 HB 0.00 0.01 0.04 -0.04 2.12 2.13 1iyvA11 VAL 20 HG13 0.00 0.02 -0.03 -0.04 0.97 0.92 1iyvA11 VAL 20 HG23 0.00 0.02 -0.04 -0.04 0.95 0.89 1iyvA11 LYS 21 H 0.00 0.19 0.17 -0.55 8.42 8.23 1iyvA11 LYS 21 HA 0.00 0.19 0.89 -0.75 4.32 4.65 1iyvA11 LYS 21 HB2 0.00 -0.02 -0.10 -0.04 1.87 1.71 1iyvA11 LYS 21 HB3 0.00 0.08 -0.06 -0.04 1.79 1.76 1iyvA11 LYS 21 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 1iyvA11 LYS 21 HG3 0.00 -0.11 0.17 -0.04 1.46 1.48 1iyvA11 LYS 21 HD2 0.00 0.20 -0.03 -0.04 1.69 1.82 1iyvA11 LYS 21 HD3 0.00 -0.02 -0.09 -0.04 1.68 1.53 1iyvA11 LYS 21 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 1iyvA11 LYS 21 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1iyvA11 THR 22 H 0.00 0.15 0.15 -0.55 8.28 8.04 1iyvA11 THR 22 HA 0.00 0.06 0.60 -0.75 4.39 4.29 1iyvA11 THR 22 HB 0.00 0.00 0.12 -0.04 4.32 4.40 1iyvA11 THR 22 HG23 0.00 0.06 -0.10 -0.04 1.22 1.13 1iyvA11 GLY 23 H 0.00 0.46 0.29 -0.55 8.43 8.64 1iyvA11 GLY 23 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 1iyvA11 GLY 23 HA3 0.00 0.13 0.63 -0.51 4.01 4.26 1iyvA11 ASP 24 H 0.00 0.15 -0.59 -0.55 8.40 7.41 1iyvA11 ASP 24 HA 0.00 0.11 0.59 -0.75 4.63 4.57 1iyvA11 ASP 24 HB2 0.00 0.02 0.10 -0.04 2.71 2.80 1iyvA11 ASP 24 HB3 0.00 0.06 -0.02 -0.04 2.70 2.70 1iyvA11 LEU 25 H 0.00 0.14 0.19 -0.55 8.37 8.16 1iyvA11 LEU 25 HA 0.00 0.21 0.90 -0.75 4.35 4.71 1iyvA11 LEU 25 HB2 0.00 -0.05 0.14 -0.04 1.64 1.68 1iyvA11 LEU 25 HB3 0.00 -0.01 0.12 -0.04 1.64 1.71 1iyvA11 LEU 25 HG 0.00 -0.01 -0.48 -0.04 1.64 1.11 1iyvA11 LEU 25 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 1iyvA11 LEU 25 HD23 0.00 0.05 -0.16 -0.04 0.89 0.74 1iyvA11 ILE 26 H 0.00 0.30 0.30 -0.55 8.25 8.30 1iyvA11 ILE 26 HA 0.00 0.13 0.65 -0.75 4.18 4.20 1iyvA11 ILE 26 HB 0.00 0.02 0.09 -0.04 1.89 1.96 1iyvA11 ILE 26 HG12 0.00 0.02 -0.09 -0.04 1.49 1.38 1iyvA11 ILE 26 HG13 0.00 0.03 0.08 -0.04 1.21 1.28 1iyvA11 ILE 26 HG23 0.00 0.03 0.15 -0.04 0.93 1.07 1iyvA11 ILE 26 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 1iyvA11 GLU 27 H 0.00 0.19 0.24 -0.55 8.60 8.49 1iyvA11 GLU 27 HA 0.00 0.13 0.67 -0.75 4.29 4.34 1iyvA11 GLU 27 HB2 0.00 0.00 -0.02 -0.04 2.09 2.04 1iyvA11 GLU 27 HB3 0.00 0.16 -0.11 -0.04 1.99 2.00 1iyvA11 GLU 27 HG2 0.00 0.02 -0.06 -0.04 2.34 2.25 1iyvA11 GLU 27 HG3 0.00 -0.29 -0.04 -0.04 2.34 1.96 1iyvA11 VAL 28 H 0.00 0.17 0.02 -0.55 8.24 7.88 1iyvA11 VAL 28 HA 0.00 0.33 0.46 -0.75 4.13 4.16 1iyvA11 VAL 28 HB 0.00 -0.07 0.01 -0.04 2.12 2.02 1iyvA11 VAL 28 HG13 0.00 -0.00 0.12 -0.04 0.97 1.05 1iyvA11 VAL 28 HG23 0.00 0.03 -0.06 -0.04 0.95 0.88 1iyvA11 GLU 29 H 0.00 0.44 0.19 -0.55 8.60 8.68 1iyvA11 GLU 29 HA 0.00 0.03 0.30 -0.75 4.29 3.87 1iyvA11 GLU 29 HB2 0.00 -0.05 -0.04 -0.04 2.09 1.96 1iyvA11 GLU 29 HB3 0.00 0.19 0.35 -0.04 1.99 2.49 1iyvA11 GLU 29 HG2 0.00 0.09 -0.83 -0.04 2.34 1.55 1iyvA11 GLU 29 HG3 0.00 -0.21 -0.42 -0.04 2.34 1.66 1iyvA11 GLN 30 H 0.00 0.11 0.03 -0.55 8.47 8.06 1iyvA11 GLN 30 HA 0.00 0.06 0.52 -0.75 4.36 4.19 1iyvA11 GLN 30 HB2 0.00 -0.07 0.17 -0.04 2.15 2.22 1iyvA11 GLN 30 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 1iyvA11 GLN 30 HG2 0.00 -0.02 0.10 -0.04 2.40 2.44 1iyvA11 GLN 30 HG3 0.00 0.00 0.06 -0.04 2.39 2.41 1iyvA11 GLN 30 HE21 0.00 -0.06 0.04 -0.04 6.97 6.91 1iyvA11 GLN 30 HE22 0.00 0.11 0.06 -0.04 7.69 7.82 1iyvA11 GLY 31 H 0.00 0.09 0.20 -0.55 8.43 8.17 1iyvA11 GLY 31 HA2 0.00 0.01 0.37 -0.51 4.01 3.88 1iyvA11 GLY 31 HA3 0.00 0.03 0.28 -0.51 4.01 3.80 1iyvA11 LEU 32 H 0.00 0.05 -0.09 -0.55 8.37 7.78 1iyvA11 LEU 32 HA 0.00 0.17 0.86 -0.75 4.35 4.63 1iyvA11 LEU 32 HB2 0.00 -0.06 -0.07 -0.04 1.64 1.47 1iyvA11 LEU 32 HB3 0.00 -0.00 0.03 -0.04 1.64 1.62 1iyvA11 LEU 32 HG 0.00 0.02 -0.03 -0.04 1.64 1.59 1iyvA11 LEU 32 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.71 1iyvA11 LEU 32 HD23 0.00 -0.04 -0.05 -0.04 0.89 0.76 1iyvA11 VAL 33 H 0.00 0.20 0.33 -0.55 8.24 8.22 1iyvA11 VAL 33 HA 0.00 0.18 0.68 -0.75 4.13 4.23 1iyvA11 VAL 33 HB 0.00 -0.07 0.09 -0.04 2.12 2.10 1iyvA11 VAL 33 HG13 0.00 -0.02 -0.19 -0.04 0.97 0.72 1iyvA11 VAL 33 HG23 0.00 0.00 -0.14 -0.04 0.95 0.77 1iyvA11 VAL 34 H 0.00 0.30 0.24 -0.55 8.24 8.23 1iyvA11 VAL 34 HA 0.00 0.19 1.12 -0.75 4.13 4.68 1iyvA11 VAL 34 HB 0.00 -0.14 0.27 -0.04 2.12 2.21 1iyvA11 VAL 34 HG13 0.00 0.06 -0.05 -0.04 0.97 0.93 1iyvA11 VAL 34 HG23 0.00 -0.02 -0.20 -0.04 0.95 0.68 1iyvA11 LEU 35 H 0.00 0.29 0.18 -0.55 8.37 8.29 1iyvA11 LEU 35 HA 0.00 0.20 0.75 -0.75 4.35 4.55 1iyvA11 LEU 35 HB2 0.00 0.05 0.02 -0.04 1.64 1.68 1iyvA11 LEU 35 HB3 0.00 -0.02 -0.05 -0.04 1.64 1.52 1iyvA11 LEU 35 HG 0.00 0.05 -0.12 -0.04 1.64 1.53 1iyvA11 LEU 35 HD13 0.00 0.01 -0.42 -0.04 0.93 0.48 1iyvA11 LEU 35 HD23 0.00 -0.01 -0.34 -0.04 0.89 0.50 1iyvA11 GLU 36 H 0.00 0.42 0.28 -0.55 8.60 8.75 1iyvA11 GLU 36 HA 0.00 0.11 0.99 -0.75 4.29 4.63 1iyvA11 GLU 36 HB2 0.00 0.00 -0.05 -0.04 2.09 2.00 1iyvA11 GLU 36 HB3 0.00 0.02 0.07 -0.04 1.99 2.03 1iyvA11 GLU 36 HG2 0.00 0.01 -0.05 -0.04 2.34 2.26 1iyvA11 GLU 36 HG3 0.00 -0.03 0.03 -0.04 2.34 2.29 1iyvA11 SER 37 H 0.00 0.42 0.12 -0.55 8.46 8.46 1iyvA11 SER 37 HA 0.00 0.17 0.66 -0.75 4.49 4.56 1iyvA11 SER 37 HB2 0.00 -0.15 0.04 -0.04 3.95 3.81 1iyvA11 SER 37 HB3 0.00 0.05 0.13 -0.04 3.93 4.07 1iyvA11 ALA 38 H 0.00 0.14 0.11 -0.55 8.40 8.10 1iyvA11 ALA 38 HA 0.00 0.09 0.36 -0.75 4.34 4.03 1iyvA11 ALA 38 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1iyvA11 LYS 39 H 0.00 0.06 -0.20 -0.55 8.42 7.73 1iyvA11 LYS 39 HA 0.00 0.23 0.69 -0.75 4.32 4.48 1iyvA11 LYS 39 HB2 0.00 -0.01 0.12 -0.04 1.87 1.94 1iyvA11 LYS 39 HB3 0.00 0.02 0.13 -0.04 1.79 1.90 1iyvA11 LYS 39 HG2 0.00 0.16 -0.24 -0.04 1.46 1.34 1iyvA11 LYS 39 HG3 0.00 -0.20 -0.50 -0.04 1.46 0.72 1iyvA11 LYS 39 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 1iyvA11 LYS 39 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1iyvA11 LYS 39 HE2 0.00 0.04 -0.07 -0.04 2.99 2.92 1iyvA11 LYS 39 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1iyvA11 ALA 40 H 0.00 0.25 -0.36 -0.55 8.40 7.74 1iyvA11 ALA 40 HA 0.00 0.14 0.62 -0.75 4.34 4.35 1iyvA11 ALA 40 HB3 0.00 0.02 -0.05 -0.04 1.41 1.34 1iyvA11 SER 41 H 0.00 0.18 0.06 -0.55 8.46 8.15 1iyvA11 SER 41 HA 0.00 0.15 0.87 -0.75 4.49 4.75 1iyvA11 SER 41 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 1iyvA11 SER 41 HB3 0.00 0.04 0.08 -0.04 3.93 4.00 1iyvA11 MET 42 H 0.00 0.44 0.30 -0.55 8.47 8.66 1iyvA11 MET 42 HA 0.00 0.14 0.86 -0.75 4.52 4.77 1iyvA11 MET 42 HB2 0.00 0.03 0.11 -0.04 2.15 2.24 1iyvA11 MET 42 HB3 0.00 0.00 -0.19 -0.04 2.03 1.80 1iyvA11 MET 42 HG2 0.00 0.00 0.05 -0.04 2.63 2.64 1iyvA11 MET 42 HG3 0.00 0.05 -0.20 -0.04 2.56 2.37 1iyvA11 MET 42 HE3 0.00 -0.02 -0.10 -0.04 2.10 1.93 1iyvA11 GLU 43 H 0.00 0.13 0.19 -0.55 8.60 8.37 1iyvA11 GLU 43 HA 0.00 0.17 1.06 -0.75 4.29 4.76 1iyvA11 GLU 43 HB2 0.00 0.00 0.11 -0.04 2.09 2.16 1iyvA11 GLU 43 HB3 0.00 -0.08 0.13 -0.04 1.99 1.99 1iyvA11 GLU 43 HG2 0.00 0.04 0.03 -0.04 2.34 2.38 1iyvA11 GLU 43 HG3 0.00 -0.02 -0.17 -0.04 2.34 2.11 1iyvA11 VAL 44 H 0.00 0.37 0.26 -0.55 8.24 8.33 1iyvA11 VAL 44 HA 0.00 0.23 0.81 -0.75 4.13 4.42 1iyvA11 VAL 44 HB 0.00 -0.14 0.14 -0.04 2.12 2.09 1iyvA11 VAL 44 HG13 0.00 0.05 -0.08 -0.04 0.97 0.90 1iyvA11 VAL 44 HG23 0.00 -0.01 -0.36 -0.04 0.95 0.54 1iyvA11 PRO 45 HA 0.00 -0.14 0.53 -0.51 4.44 4.32 1iyvA11 PRO 45 HB2 0.00 0.00 -0.07 -0.04 2.28 2.17 1iyvA11 PRO 45 HB3 0.00 -0.02 -0.47 -0.04 2.02 1.48 1iyvA11 PRO 45 HG2 0.00 0.06 -0.16 -0.04 2.03 1.89 1iyvA11 PRO 45 HG3 0.00 0.05 -0.10 -0.04 2.03 1.94 1iyvA11 PRO 45 HD2 0.00 0.15 0.06 -0.04 3.68 3.85 1iyvA11 PRO 45 HD3 0.00 0.10 -0.15 -0.04 3.65 3.56 1iyvA11 SER 46 H 0.00 0.42 0.17 -0.55 8.46 8.51 1iyvA11 SER 46 HA 0.00 0.13 0.60 -0.75 4.49 4.46 1iyvA11 SER 46 HB2 0.00 -0.02 0.08 -0.04 3.95 3.96 1iyvA11 SER 46 HB3 0.00 0.18 0.19 -0.04 3.93 4.26 1iyvA11 PRO 47 HA 0.00 0.12 0.37 -0.51 4.44 4.41 1iyvA11 PRO 47 HB2 0.00 0.01 0.00 -0.04 2.28 2.25 1iyvA11 PRO 47 HB3 0.00 0.05 0.03 -0.04 2.02 2.06 1iyvA11 PRO 47 HG2 0.00 -0.02 -0.05 -0.04 2.03 1.92 1iyvA11 PRO 47 HG3 0.00 0.06 -0.01 -0.04 2.03 2.04 1iyvA11 PRO 47 HD2 0.00 0.04 0.15 -0.04 3.68 3.82 1iyvA11 PRO 47 HD3 0.00 0.33 0.22 -0.04 3.65 4.16 1iyvA11 LYS 48 H 0.00 0.12 -0.55 -0.55 8.42 7.43 1iyvA11 LYS 48 HA 0.00 0.11 0.43 -0.75 4.32 4.11 1iyvA11 LYS 48 HB2 0.00 -0.07 -0.38 -0.04 1.87 1.38 1iyvA11 LYS 48 HB3 0.00 -0.02 -0.30 -0.04 1.79 1.43 1iyvA11 LYS 48 HG2 0.00 0.05 0.15 -0.04 1.46 1.62 1iyvA11 LYS 48 HG3 0.00 0.02 -0.09 -0.04 1.46 1.35 1iyvA11 LYS 48 HD2 0.00 -0.03 -0.11 -0.04 1.69 1.51 1iyvA11 LYS 48 HD3 0.00 0.01 -0.11 -0.04 1.68 1.54 1iyvA11 LYS 48 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1iyvA11 LYS 48 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1iyvA11 ALA 49 H 0.00 0.19 -0.02 -0.55 8.40 8.02 1iyvA11 ALA 49 HA 0.00 0.11 0.32 -0.75 4.34 4.02 1iyvA11 ALA 49 HB3 0.00 0.01 0.18 -0.04 1.41 1.56 1iyvA11 GLY 50 H 0.00 0.21 -0.00 -0.55 8.43 8.09 1iyvA11 GLY 50 HA2 0.00 0.25 0.64 -0.51 4.01 4.38 1iyvA11 GLY 50 HA3 0.00 -0.09 0.05 -0.51 4.01 3.46 1iyvA11 VAL 51 H 0.00 0.22 -0.03 -0.55 8.24 7.88 1iyvA11 VAL 51 HA 0.00 0.28 0.87 -0.75 4.13 4.53 1iyvA11 VAL 51 HB 0.00 0.03 -0.10 -0.04 2.12 2.01 1iyvA11 VAL 51 HG13 0.00 -0.02 0.01 -0.04 0.97 0.92 1iyvA11 VAL 51 HG23 0.00 0.00 -0.22 -0.04 0.95 0.69 1iyvA11 VAL 52 H 0.00 0.51 0.12 -0.55 8.24 8.32 1iyvA11 VAL 52 HA 0.00 0.02 0.50 -0.75 4.13 3.89 1iyvA11 VAL 52 HB 0.00 -0.23 0.43 -0.04 2.12 2.28 1iyvA11 VAL 52 HG13 0.00 0.01 -0.26 -0.04 0.97 0.68 1iyvA11 VAL 52 HG23 0.00 0.06 0.08 -0.04 0.95 1.05 1iyvA11 LYS 53 H 0.00 0.44 0.51 -0.55 8.42 8.82 1iyvA11 LYS 53 HA 0.00 0.07 0.64 -0.75 4.32 4.27 1iyvA11 LYS 53 HB2 0.00 0.04 0.20 -0.04 1.87 2.07 1iyvA11 LYS 53 HB3 0.00 -0.01 0.06 -0.04 1.79 1.79 1iyvA11 LYS 53 HG2 0.00 -0.02 0.12 -0.04 1.46 1.53 1iyvA11 LYS 53 HG3 0.00 -0.05 0.05 -0.04 1.46 1.42 1iyvA11 LYS 53 HD2 0.00 0.03 -0.07 -0.04 1.69 1.61 1iyvA11 LYS 53 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 1iyvA11 LYS 53 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 1iyvA11 LYS 53 HE3 0.00 0.06 -0.01 -0.04 2.99 2.99 1iyvA11 SER 54 H 0.00 0.16 0.18 -0.55 8.46 8.26 1iyvA11 SER 54 HA 0.00 0.09 0.43 -0.75 4.49 4.25 1iyvA11 SER 54 HB2 0.00 0.17 0.07 -0.04 3.95 4.15 1iyvA11 SER 54 HB3 0.00 -0.05 -0.21 -0.04 3.93 3.62 1iyvA11 VAL 55 H 0.00 0.24 0.11 -0.55 8.24 8.04 1iyvA11 VAL 55 HA 0.00 0.12 1.03 -0.75 4.13 4.53 1iyvA11 VAL 55 HB 0.00 0.03 0.18 -0.04 2.12 2.29 1iyvA11 VAL 55 HG13 0.00 0.06 -0.01 -0.04 0.97 0.98 1iyvA11 VAL 55 HG23 0.00 -0.00 -0.24 -0.04 0.95 0.67 1iyvA11 SER 56 H 0.00 0.31 0.21 -0.55 8.46 8.43 1iyvA11 SER 56 HA 0.00 0.16 0.73 -0.75 4.49 4.62 1iyvA11 SER 56 HB2 0.00 0.04 -0.04 -0.04 3.95 3.92 1iyvA11 SER 56 HB3 0.00 -0.01 0.07 -0.04 3.93 3.96 1iyvA11 VAL 57 H 0.00 0.00 -0.33 -0.55 8.24 7.37 1iyvA11 VAL 57 HA 0.00 0.21 0.87 -0.75 4.13 4.45 1iyvA11 VAL 57 HB 0.00 -0.01 0.02 -0.04 2.12 2.09 1iyvA11 VAL 57 HG13 0.00 0.08 -0.18 -0.04 0.97 0.83 1iyvA11 VAL 57 HG23 0.00 -0.02 -0.11 -0.04 0.95 0.77 1iyvA11 LYS 58 H 0.00 0.16 0.11 -0.55 8.42 8.14 1iyvA11 LYS 58 HA 0.00 0.20 0.80 -0.75 4.32 4.57 1iyvA11 LYS 58 HB2 0.00 0.00 -0.16 -0.04 1.87 1.67 1iyvA11 LYS 58 HB3 0.00 0.06 -0.11 -0.04 1.79 1.70 1iyvA11 LYS 58 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 1iyvA11 LYS 58 HG3 0.00 -0.03 0.14 -0.04 1.46 1.53 1iyvA11 LYS 58 HD2 0.00 0.09 -0.08 -0.04 1.69 1.66 1iyvA11 LYS 58 HD3 0.00 -0.02 -0.16 -0.04 1.68 1.46 1iyvA11 LYS 58 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.92 1iyvA11 LYS 58 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1iyvA11 LEU 59 H 0.00 0.18 0.11 -0.55 8.37 8.11 1iyvA11 LEU 59 HA 0.00 0.05 0.53 -0.75 4.35 4.17 1iyvA11 LEU 59 HB2 0.00 0.12 0.00 -0.04 1.64 1.72 1iyvA11 LEU 59 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 1iyvA11 LEU 59 HG 0.00 -0.03 0.24 -0.04 1.64 1.81 1iyvA11 LEU 59 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1iyvA11 LEU 59 HD23 0.00 0.00 0.09 -0.04 0.89 0.94 1iyvA11 GLY 60 H 0.00 0.21 0.08 -0.55 8.43 8.18 1iyvA11 GLY 60 HA2 0.00 0.11 0.36 -0.51 4.01 3.97 1iyvA11 GLY 60 HA3 0.00 0.14 0.73 -0.51 4.01 4.37 1iyvA11 ASP 61 H 0.00 0.12 -0.46 -0.55 8.40 7.51 1iyvA11 ASP 61 HA 0.00 0.10 0.48 -0.75 4.63 4.46 1iyvA11 ASP 61 HB2 0.00 0.00 0.05 -0.04 2.71 2.72 1iyvA11 ASP 61 HB3 0.00 0.06 0.01 -0.04 2.70 2.73 1iyvA11 LYS 62 H 0.00 0.14 0.19 -0.55 8.42 8.20 1iyvA11 LYS 62 HA 0.00 0.09 1.00 -0.75 4.32 4.66 1iyvA11 LYS 62 HB2 0.00 -0.05 0.23 -0.04 1.87 2.02 1iyvA11 LYS 62 HB3 0.00 -0.01 0.06 -0.04 1.79 1.81 1iyvA11 LYS 62 HG2 0.00 0.04 0.03 -0.04 1.46 1.49 1iyvA11 LYS 62 HG3 0.00 0.04 -0.00 -0.04 1.46 1.46 1iyvA11 LYS 62 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 1iyvA11 LYS 62 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 1iyvA11 LYS 62 HE2 0.00 0.05 -0.01 -0.04 2.99 2.99 1iyvA11 LYS 62 HE3 0.00 -0.01 0.02 -0.04 2.99 2.95 1iyvA11 LEU 63 H 0.00 0.22 -0.01 -0.55 8.37 8.03 1iyvA11 LEU 63 HA 0.00 0.18 0.84 -0.75 4.35 4.62 1iyvA11 LEU 63 HB2 0.00 -0.08 0.08 -0.04 1.64 1.60 1iyvA11 LEU 63 HB3 0.00 0.11 -0.00 -0.04 1.64 1.71 1iyvA11 LEU 63 HG 0.00 -0.05 -0.12 -0.04 1.64 1.42 1iyvA11 LEU 63 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 1iyvA11 LEU 63 HD23 0.00 0.01 -0.31 -0.04 0.89 0.55 1iyvA11 LYS 64 H 0.00 0.25 0.11 -0.55 8.42 8.22 1iyvA11 LYS 64 HA 0.00 -0.08 0.76 -0.75 4.32 4.25 1iyvA11 LYS 64 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 1iyvA11 LYS 64 HB3 0.00 0.06 0.13 -0.04 1.79 1.93 1iyvA11 LYS 64 HG2 0.00 0.12 -0.01 -0.04 1.46 1.54 1iyvA11 LYS 64 HG3 0.00 -0.13 0.04 -0.04 1.46 1.33 1iyvA11 LYS 64 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 1iyvA11 LYS 64 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1iyvA11 LYS 64 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.89 1iyvA11 LYS 64 HE3 0.00 0.28 -0.05 -0.04 2.99 3.18 1iyvA11 GLU 65 H 0.00 0.19 0.22 -0.55 8.60 8.47 1iyvA11 GLU 65 HA 0.00 0.07 0.32 -0.75 4.29 3.92 1iyvA11 GLU 65 HB2 0.00 0.11 0.11 -0.04 2.09 2.26 1iyvA11 GLU 65 HB3 0.00 -0.03 0.24 -0.04 1.99 2.16 1iyvA11 GLU 65 HG2 0.00 -0.04 0.04 -0.04 2.34 2.29 1iyvA11 GLU 65 HG3 0.00 0.06 -0.28 -0.04 2.34 2.07 1iyvA11 GLY 66 H 0.00 0.30 0.11 -0.55 8.43 8.30 1iyvA11 GLY 66 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 1iyvA11 GLY 66 HA3 0.00 0.12 0.65 -0.51 4.01 4.26 1iyvA11 ASP 67 H 0.00 0.46 -0.48 -0.55 8.40 7.83 1iyvA11 ASP 67 HA 0.00 0.03 0.65 -0.75 4.63 4.57 1iyvA11 ASP 67 HB2 0.00 0.11 0.15 -0.04 2.71 2.93 1iyvA11 ASP 67 HB3 0.00 0.01 0.08 -0.04 2.70 2.75 1iyvA11 ALA 68 H 0.00 0.07 0.14 -0.55 8.40 8.06 1iyvA11 ALA 68 HA 0.00 0.02 0.29 -0.75 4.34 3.90 1iyvA11 ALA 68 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 1iyvA11 ILE 69 H 0.00 0.18 0.12 -0.55 8.25 8.00 1iyvA11 ILE 69 HA 0.00 0.12 0.65 -0.75 4.18 4.20 1iyvA11 ILE 69 HB 0.00 0.16 0.07 -0.04 1.89 2.08 1iyvA11 ILE 69 HG12 0.00 -0.09 -0.63 -0.04 1.49 0.73 1iyvA11 ILE 69 HG13 0.00 -0.03 -0.35 -0.04 1.21 0.79 1iyvA11 ILE 69 HG23 0.00 -0.03 -0.20 -0.04 0.93 0.67 1iyvA11 ILE 69 HD13 0.00 0.03 -0.01 -0.04 0.88 0.85 1iyvA11 ILE 70 H 0.00 0.38 0.29 -0.55 8.25 8.37 1iyvA11 ILE 70 HA 0.00 0.08 0.80 -0.75 4.18 4.30 1iyvA11 ILE 70 HB 0.00 -0.04 0.19 -0.04 1.89 2.00 1iyvA11 ILE 70 HG12 0.00 0.05 -0.13 -0.04 1.49 1.37 1iyvA11 ILE 70 HG13 0.00 -0.03 0.02 -0.04 1.21 1.16 1iyvA11 ILE 70 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 1iyvA11 ILE 70 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.70 1iyvA11 GLU 71 H 0.00 0.32 0.21 -0.55 8.60 8.58 1iyvA11 GLU 71 HA 0.00 0.19 1.05 -0.75 4.29 4.78 1iyvA11 GLU 71 HB2 0.00 -0.08 0.07 -0.04 2.09 2.04 1iyvA11 GLU 71 HB3 0.00 0.05 0.02 -0.04 1.99 2.02 1iyvA11 GLU 71 HG2 0.00 0.17 0.14 -0.04 2.34 2.62 1iyvA11 GLU 71 HG3 0.00 -0.09 -0.28 -0.04 2.34 1.93 1iyvA11 LEU 72 H 0.00 0.17 0.09 -0.55 8.37 8.08 1iyvA11 LEU 72 HA 0.00 0.14 0.79 -0.75 4.35 4.53 1iyvA11 LEU 72 HB2 0.00 -0.00 -0.06 -0.04 1.64 1.54 1iyvA11 LEU 72 HB3 0.00 0.01 0.03 -0.04 1.64 1.64 1iyvA11 LEU 72 HG 0.00 -0.01 -0.26 -0.04 1.64 1.32 1iyvA11 LEU 72 HD13 0.00 0.01 -0.33 -0.04 0.93 0.57 1iyvA11 LEU 72 HD23 0.00 -0.00 -0.34 -0.04 0.89 0.51 1iyvA11 GLU 73 H 0.00 0.54 0.26 -0.55 8.60 8.86 1iyvA11 GLU 73 HA 0.00 0.20 1.00 -0.75 4.29 4.74 1iyvA11 GLU 73 HB2 0.00 0.07 0.04 -0.04 2.09 2.15 1iyvA11 GLU 73 HB3 0.00 -0.00 0.24 -0.04 1.99 2.19 1iyvA11 GLU 73 HG2 0.00 -0.21 -0.10 -0.04 2.34 1.99 1iyvA11 GLU 73 HG3 0.00 0.18 0.07 -0.04 2.34 2.56 1iyvA11 PRO 74 HA 0.00 0.07 0.47 -0.51 4.44 4.47 1iyvA11 PRO 74 HB2 0.00 0.09 -0.05 -0.04 2.28 2.28 1iyvA11 PRO 74 HB3 0.00 0.02 -0.08 -0.04 2.02 1.92 1iyvA11 PRO 74 HG2 0.00 0.08 -0.01 -0.04 2.03 2.06 1iyvA11 PRO 74 HG3 0.00 0.02 -0.07 -0.04 2.03 1.95 1iyvA11 PRO 74 HD2 0.00 0.11 0.26 -0.04 3.68 4.00 1iyvA11 PRO 74 HD3 0.00 0.29 -0.31 -0.04 3.65 3.60 1iyvA11 ALA 75 H 0.00 0.05 -0.19 -0.55 8.40 7.71 1iyvA11 ALA 75 HA 0.00 0.05 0.39 -0.75 4.34 4.03 1iyvA11 ALA 75 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1iyvA11 ALA 76 H 0.00 -0.01 -0.10 -0.55 8.40 7.74 1iyvA11 ALA 76 HA 0.00 -0.06 0.29 -0.75 4.34 3.81 1iyvA11 ALA 76 HB3 0.00 0.03 -0.13 -0.04 1.41 1.28 1iyvA11 GLY 77 H 0.00 0.04 0.14 -0.55 8.43 8.07 1iyvA11 GLY 77 HA2 0.00 0.01 0.29 -0.51 4.01 3.79 1iyvA11 GLY 77 HA3 0.00 0.23 0.75 -0.51 4.01 4.48 1iyvA11 ALA 78 H 0.00 -0.14 -0.04 -0.55 8.40 7.68 1iyvA11 ALA 78 HA 0.00 0.26 0.90 -0.75 4.34 4.74 1iyvA11 ALA 78 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 1iyvA11 ARG 79 H 0.00 -0.02 0.06 -0.55 8.46 7.95 1iyvA11 ARG 79 HA 0.00 0.04 0.21 -0.75 4.34 3.84 1iyvA11 ARG 79 HB2 0.00 0.23 -0.32 -0.04 1.90 1.77 1iyvA11 ARG 79 HB3 0.00 0.02 0.07 -0.04 1.80 1.85 1iyvA11 ARG 79 HG2 0.00 0.04 0.01 -0.04 1.67 1.68 1iyvA11 ARG 79 HG3 0.00 -0.16 -0.05 -0.04 1.67 1.43 1iyvA11 ARG 79 HD2 0.00 0.08 -0.12 -0.04 3.22 3.14 1iyvA11 ARG 79 HD3 0.00 0.03 -0.03 -0.04 3.22 3.17