============================================================================= 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 ============================================================================= 1iyvA16 SER 1 HA 0.00 -0.04 0.24 -0.75 4.49 3.94 1iyvA16 SER 1 HB2 0.00 0.22 -0.17 -0.04 3.95 3.96 1iyvA16 SER 1 HB3 0.00 -0.09 -0.02 -0.04 3.93 3.77 1iyvA16 GLU 2 H 0.00 0.43 0.21 -0.55 8.60 8.70 1iyvA16 GLU 2 HA 0.00 0.17 0.97 -0.75 4.29 4.67 1iyvA16 GLU 2 HB2 0.00 -0.04 0.06 -0.04 2.09 2.07 1iyvA16 GLU 2 HB3 0.00 0.03 -0.01 -0.04 1.99 1.97 1iyvA16 GLU 2 HG2 0.00 0.01 -0.41 -0.04 2.34 1.90 1iyvA16 GLU 2 HG3 0.00 -0.02 -0.06 -0.04 2.34 2.21 1iyvA16 ILE 3 H 0.00 0.16 0.15 -0.55 8.25 8.01 1iyvA16 ILE 3 HA 0.00 0.10 0.87 -0.75 4.18 4.40 1iyvA16 ILE 3 HB 0.00 -0.01 0.06 -0.04 1.89 1.90 1iyvA16 ILE 3 HG12 0.00 0.03 0.04 -0.04 1.49 1.51 1iyvA16 ILE 3 HG13 0.00 -0.00 -0.03 -0.04 1.21 1.14 1iyvA16 ILE 3 HG23 0.00 0.05 0.01 -0.04 0.93 0.95 1iyvA16 ILE 3 HD13 0.00 -0.00 -0.29 -0.04 0.88 0.55 1iyvA16 ILE 4 H 0.00 0.37 0.33 -0.55 8.25 8.40 1iyvA16 ILE 4 HA 0.00 0.21 0.87 -0.75 4.18 4.50 1iyvA16 ILE 4 HB 0.00 -0.13 0.08 -0.04 1.89 1.80 1iyvA16 ILE 4 HG12 0.00 0.04 -0.13 -0.04 1.49 1.36 1iyvA16 ILE 4 HG13 0.00 0.02 -0.39 -0.04 1.21 0.80 1iyvA16 ILE 4 HG23 0.00 0.02 -0.06 -0.04 0.93 0.85 1iyvA16 ILE 4 HD13 0.00 -0.04 -0.06 -0.04 0.88 0.74 1iyvA16 ARG 5 H 0.00 0.25 0.12 -0.55 8.46 8.28 1iyvA16 ARG 5 HA 0.00 0.01 0.98 -0.75 4.34 4.58 1iyvA16 ARG 5 HB2 0.00 0.26 -0.45 -0.04 1.90 1.67 1iyvA16 ARG 5 HB3 0.00 -0.13 -0.26 -0.04 1.80 1.36 1iyvA16 ARG 5 HG2 0.00 -0.11 0.01 -0.04 1.67 1.52 1iyvA16 ARG 5 HG3 0.00 0.22 -0.28 -0.04 1.67 1.57 1iyvA16 ARG 5 HD2 0.00 -0.06 -0.11 -0.04 3.22 3.01 1iyvA16 ARG 5 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 1iyvA16 VAL 6 H 0.00 0.33 0.07 -0.55 8.24 8.09 1iyvA16 VAL 6 HA 0.00 0.05 0.36 -0.75 4.13 3.78 1iyvA16 VAL 6 HB 0.00 -0.34 0.10 -0.04 2.12 1.84 1iyvA16 VAL 6 HG13 0.00 0.05 -0.07 -0.04 0.97 0.91 1iyvA16 VAL 6 HG23 0.00 0.02 -0.07 -0.04 0.95 0.86 1iyvA16 PRO 7 HA 0.00 0.10 0.41 -0.51 4.44 4.44 1iyvA16 PRO 7 HB2 0.00 0.06 0.07 -0.04 2.28 2.37 1iyvA16 PRO 7 HB3 0.00 0.02 0.11 -0.04 2.02 2.10 1iyvA16 PRO 7 HG2 0.00 0.07 -0.02 -0.04 2.03 2.04 1iyvA16 PRO 7 HG3 0.00 0.03 0.05 -0.04 2.03 2.06 1iyvA16 PRO 7 HD2 0.00 0.02 0.11 -0.04 3.68 3.77 1iyvA16 PRO 7 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 1iyvA16 ASP 8 H 0.00 0.05 0.11 -0.55 8.40 8.01 1iyvA16 ASP 8 HA 0.00 0.13 0.40 -0.75 4.63 4.40 1iyvA16 ASP 8 HB2 0.00 0.02 0.13 -0.04 2.71 2.82 1iyvA16 ASP 8 HB3 0.00 0.01 0.02 -0.04 2.70 2.69 1iyvA16 ILE 9 H 0.00 0.01 0.22 -0.55 8.25 7.92 1iyvA16 ILE 9 HA 0.00 0.24 0.88 -0.75 4.18 4.54 1iyvA16 ILE 9 HB 0.00 0.06 -0.05 -0.04 1.89 1.86 1iyvA16 ILE 9 HG12 0.00 -0.21 -0.29 -0.04 1.49 0.94 1iyvA16 ILE 9 HG13 0.00 0.02 -0.17 -0.04 1.21 1.02 1iyvA16 ILE 9 HG23 0.00 0.02 0.04 -0.04 0.93 0.95 1iyvA16 ILE 9 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 1iyvA16 GLY 10 H 0.00 0.02 0.20 -0.55 8.43 8.10 1iyvA16 GLY 10 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 1iyvA16 GLY 10 HA3 0.00 0.23 0.83 -0.51 4.01 4.56 1iyvA16 GLY 11 H 0.00 -0.03 -0.06 -0.55 8.43 7.80 1iyvA16 GLY 11 HA2 0.00 0.09 0.41 -0.51 4.01 4.00 1iyvA16 GLY 11 HA3 0.00 0.02 0.42 -0.51 4.01 3.94 1iyvA16 ASP 12 H 0.00 0.19 0.18 -0.55 8.40 8.22 1iyvA16 ASP 12 HA 0.00 0.17 0.95 -0.75 4.63 5.00 1iyvA16 ASP 12 HB2 0.00 -0.04 -0.04 -0.04 2.71 2.59 1iyvA16 ASP 12 HB3 0.00 0.05 -0.01 -0.04 2.70 2.70 1iyvA16 GLY 13 H 0.00 0.42 0.36 -0.55 8.43 8.66 1iyvA16 GLY 13 HA2 0.00 0.36 0.89 -0.51 4.01 4.75 1iyvA16 GLY 13 HA3 0.00 -0.10 0.31 -0.51 4.01 3.71 1iyvA16 GLU 14 H 0.00 0.30 0.32 -0.55 8.60 8.67 1iyvA16 GLU 14 HA 0.00 0.00 1.10 -0.75 4.29 4.64 1iyvA16 GLU 14 HB2 0.00 -0.01 -0.07 -0.04 2.09 1.97 1iyvA16 GLU 14 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 1iyvA16 GLU 14 HG2 0.00 0.20 -0.05 -0.04 2.34 2.45 1iyvA16 GLU 14 HG3 0.00 -0.07 0.03 -0.04 2.34 2.26 1iyvA16 VAL 15 H 0.00 0.36 0.25 -0.55 8.24 8.30 1iyvA16 VAL 15 HA 0.00 -0.00 0.58 -0.75 4.13 3.96 1iyvA16 VAL 15 HB 0.00 0.15 0.10 -0.04 2.12 2.34 1iyvA16 VAL 15 HG13 0.00 -0.04 -0.09 -0.04 0.97 0.80 1iyvA16 VAL 15 HG23 0.00 -0.00 -0.10 -0.04 0.95 0.81 1iyvA16 ILE 16 H 0.00 0.25 0.27 -0.55 8.25 8.22 1iyvA16 ILE 16 HA 0.00 0.18 0.82 -0.75 4.18 4.43 1iyvA16 ILE 16 HB 0.00 -0.04 0.35 -0.04 1.89 2.16 1iyvA16 ILE 16 HG12 0.00 0.10 -0.07 -0.04 1.49 1.48 1iyvA16 ILE 16 HG13 0.00 -0.06 -0.13 -0.04 1.21 0.98 1iyvA16 ILE 16 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.81 1iyvA16 ILE 16 HD13 0.00 0.01 -0.17 -0.04 0.88 0.68 1iyvA16 GLU 17 H 0.00 0.18 0.29 -0.55 8.60 8.52 1iyvA16 GLU 17 HA 0.00 0.13 0.65 -0.75 4.29 4.31 1iyvA16 GLU 17 HB2 0.00 0.03 0.08 -0.04 2.09 2.16 1iyvA16 GLU 17 HB3 0.00 0.11 -0.18 -0.04 1.99 1.88 1iyvA16 GLU 17 HG2 0.00 -0.13 -0.00 -0.04 2.34 2.17 1iyvA16 GLU 17 HG3 0.00 0.05 -0.26 -0.04 2.34 2.08 1iyvA16 LEU 18 H 0.00 0.22 0.17 -0.55 8.37 8.21 1iyvA16 LEU 18 HA 0.00 0.16 1.04 -0.75 4.35 4.80 1iyvA16 LEU 18 HB2 0.00 -0.08 0.08 -0.04 1.64 1.60 1iyvA16 LEU 18 HB3 0.00 0.11 0.08 -0.04 1.64 1.79 1iyvA16 LEU 18 HG 0.00 0.03 0.16 -0.04 1.64 1.79 1iyvA16 LEU 18 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 1iyvA16 LEU 18 HD23 0.00 0.10 -0.01 -0.04 0.89 0.94 1iyvA16 LEU 19 H 0.00 0.34 0.18 -0.55 8.37 8.34 1iyvA16 LEU 19 HA 0.00 0.20 0.84 -0.75 4.35 4.63 1iyvA16 LEU 19 HB2 0.00 0.00 0.09 -0.04 1.64 1.69 1iyvA16 LEU 19 HB3 0.00 -0.04 -0.13 -0.04 1.64 1.42 1iyvA16 LEU 19 HG 0.00 0.16 -0.26 -0.04 1.64 1.50 1iyvA16 LEU 19 HD13 0.00 -0.00 -0.19 -0.04 0.93 0.70 1iyvA16 LEU 19 HD23 0.00 -0.07 -0.41 -0.04 0.89 0.37 1iyvA16 VAL 20 H 0.00 0.06 -0.03 -0.55 8.24 7.71 1iyvA16 VAL 20 HA 0.00 0.19 0.82 -0.75 4.13 4.38 1iyvA16 VAL 20 HB 0.00 0.04 0.06 -0.04 2.12 2.18 1iyvA16 VAL 20 HG13 0.00 0.03 -0.10 -0.04 0.97 0.85 1iyvA16 VAL 20 HG23 0.00 -0.04 0.03 -0.04 0.95 0.90 1iyvA16 LYS 21 H 0.00 0.17 0.13 -0.55 8.42 8.17 1iyvA16 LYS 21 HA 0.00 0.19 0.83 -0.75 4.32 4.59 1iyvA16 LYS 21 HB2 0.00 -0.01 -0.02 -0.04 1.87 1.79 1iyvA16 LYS 21 HB3 0.00 0.07 0.10 -0.04 1.79 1.91 1iyvA16 LYS 21 HG2 0.00 0.10 0.01 -0.04 1.46 1.52 1iyvA16 LYS 21 HG3 0.00 0.00 -0.20 -0.04 1.46 1.22 1iyvA16 LYS 21 HD2 0.00 -0.01 0.05 -0.04 1.69 1.68 1iyvA16 LYS 21 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1iyvA16 LYS 21 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.92 1iyvA16 LYS 21 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1iyvA16 THR 22 H 0.00 0.14 0.12 -0.55 8.28 7.99 1iyvA16 THR 22 HA 0.00 0.04 0.53 -0.75 4.39 4.21 1iyvA16 THR 22 HB 0.00 -0.06 -0.05 -0.04 4.32 4.16 1iyvA16 THR 22 HG23 0.00 0.00 0.01 -0.04 1.22 1.19 1iyvA16 GLY 23 H 0.00 0.39 0.13 -0.55 8.43 8.40 1iyvA16 GLY 23 HA2 0.00 0.09 0.36 -0.51 4.01 3.95 1iyvA16 GLY 23 HA3 0.00 0.09 0.55 -0.51 4.01 4.15 1iyvA16 ASP 24 H 0.00 0.08 -0.69 -0.55 8.40 7.24 1iyvA16 ASP 24 HA 0.00 0.11 0.61 -0.75 4.63 4.59 1iyvA16 ASP 24 HB2 0.00 0.03 0.05 -0.04 2.71 2.75 1iyvA16 ASP 24 HB3 0.00 0.06 0.00 -0.04 2.70 2.72 1iyvA16 LEU 25 H 0.00 0.13 0.19 -0.55 8.37 8.15 1iyvA16 LEU 25 HA 0.00 0.13 0.73 -0.75 4.35 4.46 1iyvA16 LEU 25 HB2 0.00 -0.04 0.19 -0.04 1.64 1.75 1iyvA16 LEU 25 HB3 0.00 0.07 0.03 -0.04 1.64 1.70 1iyvA16 LEU 25 HG 0.00 -0.02 -0.01 -0.04 1.64 1.57 1iyvA16 LEU 25 HD13 0.00 -0.00 -0.17 -0.04 0.93 0.71 1iyvA16 LEU 25 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.69 1iyvA16 ILE 26 H 0.00 0.41 0.34 -0.55 8.25 8.45 1iyvA16 ILE 26 HA 0.00 0.13 0.68 -0.75 4.18 4.24 1iyvA16 ILE 26 HB 0.00 0.03 0.13 -0.04 1.89 2.01 1iyvA16 ILE 26 HG12 0.00 0.01 -0.07 -0.04 1.49 1.39 1iyvA16 ILE 26 HG13 0.00 0.14 0.19 -0.04 1.21 1.50 1iyvA16 ILE 26 HG23 0.00 0.03 0.12 -0.04 0.93 1.04 1iyvA16 ILE 26 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 1iyvA16 GLU 27 H 0.00 0.17 0.23 -0.55 8.60 8.45 1iyvA16 GLU 27 HA 0.00 0.22 0.79 -0.75 4.29 4.54 1iyvA16 GLU 27 HB2 0.00 -0.00 -0.03 -0.04 2.09 2.01 1iyvA16 GLU 27 HB3 0.00 -0.06 -0.03 -0.04 1.99 1.86 1iyvA16 GLU 27 HG2 0.00 -0.00 -0.00 -0.04 2.34 2.30 1iyvA16 GLU 27 HG3 0.00 0.01 0.12 -0.04 2.34 2.43 1iyvA16 VAL 28 H 0.00 0.18 0.06 -0.55 8.24 7.94 1iyvA16 VAL 28 HA 0.00 0.24 0.53 -0.75 4.13 4.15 1iyvA16 VAL 28 HB 0.00 -0.02 0.08 -0.04 2.12 2.13 1iyvA16 VAL 28 HG13 0.00 -0.00 0.11 -0.04 0.97 1.03 1iyvA16 VAL 28 HG23 0.00 0.03 0.02 -0.04 0.95 0.95 1iyvA16 GLU 29 H 0.00 0.46 -0.21 -0.55 8.60 8.31 1iyvA16 GLU 29 HA 0.00 0.05 0.30 -0.75 4.29 3.89 1iyvA16 GLU 29 HB2 0.00 -0.09 -0.55 -0.04 2.09 1.40 1iyvA16 GLU 29 HB3 0.00 -0.06 -0.12 -0.04 1.99 1.77 1iyvA16 GLU 29 HG2 0.00 0.00 0.20 -0.04 2.34 2.50 1iyvA16 GLU 29 HG3 0.00 -0.02 0.14 -0.04 2.34 2.42 1iyvA16 GLN 30 H 0.00 -0.00 -0.07 -0.55 8.47 7.85 1iyvA16 GLN 30 HA 0.00 0.01 0.36 -0.75 4.36 3.98 1iyvA16 GLN 30 HB2 0.00 -0.06 0.15 -0.04 2.15 2.19 1iyvA16 GLN 30 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1iyvA16 GLN 30 HG2 0.00 -0.10 0.16 -0.04 2.40 2.42 1iyvA16 GLN 30 HG3 0.00 0.00 0.06 -0.04 2.39 2.42 1iyvA16 GLN 30 HE21 0.00 0.04 -0.00 -0.04 6.97 6.97 1iyvA16 GLN 30 HE22 0.00 -0.10 0.02 -0.04 7.69 7.58 1iyvA16 GLY 31 H 0.00 0.05 0.17 -0.55 8.43 8.11 1iyvA16 GLY 31 HA2 0.00 0.08 0.48 -0.51 4.01 4.06 1iyvA16 GLY 31 HA3 0.00 0.01 0.28 -0.51 4.01 3.80 1iyvA16 LEU 32 H 0.00 0.09 -0.04 -0.55 8.37 7.88 1iyvA16 LEU 32 HA 0.00 0.14 0.86 -0.75 4.35 4.60 1iyvA16 LEU 32 HB2 0.00 -0.13 -0.25 -0.04 1.64 1.22 1iyvA16 LEU 32 HB3 0.00 0.07 0.09 -0.04 1.64 1.76 1iyvA16 LEU 32 HG 0.00 -0.09 -0.04 -0.04 1.64 1.47 1iyvA16 LEU 32 HD13 0.00 0.03 -0.06 -0.04 0.93 0.85 1iyvA16 LEU 32 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.71 1iyvA16 VAL 33 H 0.00 0.29 0.33 -0.55 8.24 8.31 1iyvA16 VAL 33 HA 0.00 0.10 0.65 -0.75 4.13 4.13 1iyvA16 VAL 33 HB 0.00 -0.07 0.17 -0.04 2.12 2.18 1iyvA16 VAL 33 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.80 1iyvA16 VAL 33 HG23 0.00 0.02 -0.12 -0.04 0.95 0.80 1iyvA16 VAL 34 H 0.00 0.25 0.20 -0.55 8.24 8.14 1iyvA16 VAL 34 HA 0.00 0.16 0.95 -0.75 4.13 4.49 1iyvA16 VAL 34 HB 0.00 -0.12 0.19 -0.04 2.12 2.15 1iyvA16 VAL 34 HG13 0.00 0.05 -0.14 -0.04 0.97 0.85 1iyvA16 VAL 34 HG23 0.00 0.05 -0.27 -0.04 0.95 0.69 1iyvA16 LEU 35 H 0.00 0.42 0.17 -0.55 8.37 8.42 1iyvA16 LEU 35 HA 0.00 0.16 0.80 -0.75 4.35 4.55 1iyvA16 LEU 35 HB2 0.00 0.10 0.06 -0.04 1.64 1.76 1iyvA16 LEU 35 HB3 0.00 -0.05 0.07 -0.04 1.64 1.62 1iyvA16 LEU 35 HG 0.00 0.01 -0.09 -0.04 1.64 1.51 1iyvA16 LEU 35 HD13 0.00 -0.01 -0.22 -0.04 0.93 0.66 1iyvA16 LEU 35 HD23 0.00 -0.01 -0.17 -0.04 0.89 0.68 1iyvA16 GLU 36 H 0.00 0.26 0.33 -0.55 8.60 8.65 1iyvA16 GLU 36 HA 0.00 0.08 1.00 -0.75 4.29 4.62 1iyvA16 GLU 36 HB2 0.00 0.05 -0.06 -0.04 2.09 2.03 1iyvA16 GLU 36 HB3 0.00 -0.09 0.15 -0.04 1.99 2.01 1iyvA16 GLU 36 HG2 0.00 0.13 -0.23 -0.04 2.34 2.20 1iyvA16 GLU 36 HG3 0.00 -0.06 -0.03 -0.04 2.34 2.21 1iyvA16 SER 37 H 0.00 0.31 0.07 -0.55 8.46 8.30 1iyvA16 SER 37 HA 0.00 0.28 1.00 -0.75 4.49 5.01 1iyvA16 SER 37 HB2 0.00 0.07 0.28 -0.04 3.95 4.26 1iyvA16 SER 37 HB3 0.00 -0.07 0.24 -0.04 3.93 4.06 1iyvA16 ALA 38 H 0.00 0.21 0.18 -0.55 8.40 8.24 1iyvA16 ALA 38 HA 0.00 0.14 0.49 -0.75 4.34 4.22 1iyvA16 ALA 38 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1iyvA16 LYS 39 H 0.00 -0.14 -0.44 -0.55 8.42 7.28 1iyvA16 LYS 39 HA 0.00 0.24 0.90 -0.75 4.32 4.71 1iyvA16 LYS 39 HB2 0.00 -0.01 -0.09 -0.04 1.87 1.72 1iyvA16 LYS 39 HB3 0.00 -0.01 -0.02 -0.04 1.79 1.72 1iyvA16 LYS 39 HG2 0.00 0.01 0.06 -0.04 1.46 1.49 1iyvA16 LYS 39 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 1iyvA16 LYS 39 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 1iyvA16 LYS 39 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 1iyvA16 LYS 39 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1iyvA16 LYS 39 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1iyvA16 ALA 40 H 0.00 -0.06 0.03 -0.55 8.40 7.83 1iyvA16 ALA 40 HA 0.00 0.11 0.37 -0.75 4.34 4.06 1iyvA16 ALA 40 HB3 0.00 0.02 -0.17 -0.04 1.41 1.21 1iyvA16 SER 41 H 0.00 0.18 0.14 -0.55 8.46 8.23 1iyvA16 SER 41 HA 0.00 -0.02 0.91 -0.75 4.49 4.62 1iyvA16 SER 41 HB2 0.00 -0.03 0.11 -0.04 3.95 3.99 1iyvA16 SER 41 HB3 0.00 -0.06 0.21 -0.04 3.93 4.04 1iyvA16 MET 42 H 0.00 0.13 0.13 -0.55 8.47 8.18 1iyvA16 MET 42 HA 0.00 0.09 0.74 -0.75 4.52 4.60 1iyvA16 MET 42 HB2 0.00 0.08 0.04 -0.04 2.15 2.23 1iyvA16 MET 42 HB3 0.00 -0.02 0.01 -0.04 2.03 1.98 1iyvA16 MET 42 HG2 0.00 -0.01 -0.01 -0.04 2.63 2.57 1iyvA16 MET 42 HG3 0.00 -0.10 0.12 -0.04 2.56 2.54 1iyvA16 MET 42 HE3 0.00 0.00 -0.04 -0.04 2.10 2.02 1iyvA16 GLU 43 H 0.00 0.12 0.20 -0.55 8.60 8.37 1iyvA16 GLU 43 HA 0.00 0.08 0.79 -0.75 4.29 4.41 1iyvA16 GLU 43 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 1iyvA16 GLU 43 HB3 0.00 0.01 0.12 -0.04 1.99 2.08 1iyvA16 GLU 43 HG2 0.00 -0.05 0.17 -0.04 2.34 2.42 1iyvA16 GLU 43 HG3 0.00 0.01 -0.04 -0.04 2.34 2.27 1iyvA16 VAL 44 H 0.00 0.43 0.25 -0.55 8.24 8.37 1iyvA16 VAL 44 HA 0.00 0.25 0.87 -0.75 4.13 4.50 1iyvA16 VAL 44 HB 0.00 -0.14 0.11 -0.04 2.12 2.05 1iyvA16 VAL 44 HG13 0.00 0.04 -0.08 -0.04 0.97 0.88 1iyvA16 VAL 44 HG23 0.00 0.01 -0.29 -0.04 0.95 0.62 1iyvA16 PRO 45 HA 0.00 -0.22 0.49 -0.51 4.44 4.20 1iyvA16 PRO 45 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 1iyvA16 PRO 45 HB3 0.00 0.03 -0.14 -0.04 2.02 1.87 1iyvA16 PRO 45 HG2 0.00 0.04 -0.13 -0.04 2.03 1.89 1iyvA16 PRO 45 HG3 0.00 0.04 -0.03 -0.04 2.03 2.00 1iyvA16 PRO 45 HD2 0.00 0.13 0.10 -0.04 3.68 3.87 1iyvA16 PRO 45 HD3 0.00 0.14 -0.07 -0.04 3.65 3.67 1iyvA16 SER 46 H 0.00 0.44 0.04 -0.55 8.46 8.40 1iyvA16 SER 46 HA 0.00 0.12 0.59 -0.75 4.49 4.45 1iyvA16 SER 46 HB2 0.00 -0.03 0.07 -0.04 3.95 3.95 1iyvA16 SER 46 HB3 0.00 0.11 0.23 -0.04 3.93 4.24 1iyvA16 PRO 47 HA 0.00 0.11 0.35 -0.51 4.44 4.38 1iyvA16 PRO 47 HB2 0.00 0.01 0.03 -0.04 2.28 2.28 1iyvA16 PRO 47 HB3 0.00 0.04 0.03 -0.04 2.02 2.04 1iyvA16 PRO 47 HG2 0.00 -0.01 -0.06 -0.04 2.03 1.92 1iyvA16 PRO 47 HG3 0.00 0.04 -0.01 -0.04 2.03 2.01 1iyvA16 PRO 47 HD2 0.00 0.03 0.15 -0.04 3.68 3.82 1iyvA16 PRO 47 HD3 0.00 0.45 0.27 -0.04 3.65 4.33 1iyvA16 LYS 48 H 0.00 0.09 -0.68 -0.55 8.42 7.28 1iyvA16 LYS 48 HA 0.00 0.09 0.46 -0.75 4.32 4.12 1iyvA16 LYS 48 HB2 0.00 -0.08 -0.20 -0.04 1.87 1.55 1iyvA16 LYS 48 HB3 0.00 0.03 -0.16 -0.04 1.79 1.62 1iyvA16 LYS 48 HG2 0.00 0.12 0.08 -0.04 1.46 1.62 1iyvA16 LYS 48 HG3 0.00 -0.11 -0.78 -0.04 1.46 0.53 1iyvA16 LYS 48 HD2 0.00 -0.01 -0.10 -0.04 1.69 1.54 1iyvA16 LYS 48 HD3 0.00 0.01 -0.09 -0.04 1.68 1.56 1iyvA16 LYS 48 HE2 0.00 -0.09 -0.22 -0.04 2.99 2.64 1iyvA16 LYS 48 HE3 0.00 0.02 -0.16 -0.04 2.99 2.81 1iyvA16 ALA 49 H 0.00 0.17 -0.03 -0.55 8.40 7.99 1iyvA16 ALA 49 HA 0.00 0.07 0.37 -0.75 4.34 4.02 1iyvA16 ALA 49 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 1iyvA16 GLY 50 H 0.00 0.24 0.16 -0.55 8.43 8.28 1iyvA16 GLY 50 HA2 0.00 0.11 0.40 -0.51 4.01 4.01 1iyvA16 GLY 50 HA3 0.00 -0.02 -0.05 -0.51 4.01 3.43 1iyvA16 VAL 51 H 0.00 0.39 0.05 -0.55 8.24 8.13 1iyvA16 VAL 51 HA 0.00 0.23 0.86 -0.75 4.13 4.46 1iyvA16 VAL 51 HB 0.00 -0.02 0.01 -0.04 2.12 2.07 1iyvA16 VAL 51 HG13 0.00 0.02 0.07 -0.04 0.97 1.03 1iyvA16 VAL 51 HG23 0.00 0.00 -0.17 -0.04 0.95 0.74 1iyvA16 VAL 52 H 0.00 0.50 0.19 -0.55 8.24 8.38 1iyvA16 VAL 52 HA 0.00 0.01 0.38 -0.75 4.13 3.77 1iyvA16 VAL 52 HB 0.00 -0.33 0.32 -0.04 2.12 2.07 1iyvA16 VAL 52 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.76 1iyvA16 VAL 52 HG23 0.00 0.10 0.10 -0.04 0.95 1.11 1iyvA16 LYS 53 H 0.00 0.23 0.35 -0.55 8.42 8.44 1iyvA16 LYS 53 HA 0.00 0.17 0.91 -0.75 4.32 4.65 1iyvA16 LYS 53 HB2 0.00 0.21 0.16 -0.04 1.87 2.20 1iyvA16 LYS 53 HB3 0.00 -0.10 0.14 -0.04 1.79 1.79 1iyvA16 LYS 53 HG2 0.00 -0.03 0.08 -0.04 1.46 1.47 1iyvA16 LYS 53 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 1iyvA16 LYS 53 HD2 0.00 0.03 -0.07 -0.04 1.69 1.61 1iyvA16 LYS 53 HD3 0.00 -0.05 -0.08 -0.04 1.68 1.51 1iyvA16 LYS 53 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1iyvA16 LYS 53 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 1iyvA16 SER 54 H 0.00 0.10 0.31 -0.55 8.46 8.33 1iyvA16 SER 54 HA 0.00 0.11 0.49 -0.75 4.49 4.34 1iyvA16 SER 54 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 1iyvA16 SER 54 HB3 0.00 0.10 -0.37 -0.04 3.93 3.62 1iyvA16 VAL 55 H 0.00 0.23 0.14 -0.55 8.24 8.06 1iyvA16 VAL 55 HA 0.00 0.16 1.07 -0.75 4.13 4.61 1iyvA16 VAL 55 HB 0.00 0.06 0.21 -0.04 2.12 2.35 1iyvA16 VAL 55 HG13 0.00 0.09 -0.04 -0.04 0.97 0.99 1iyvA16 VAL 55 HG23 0.00 0.01 -0.17 -0.04 0.95 0.75 1iyvA16 SER 56 H 0.00 0.37 0.18 -0.55 8.46 8.46 1iyvA16 SER 56 HA 0.00 0.12 0.57 -0.75 4.49 4.43 1iyvA16 SER 56 HB2 0.00 -0.05 -0.04 -0.04 3.95 3.82 1iyvA16 SER 56 HB3 0.00 0.03 -0.08 -0.04 3.93 3.84 1iyvA16 VAL 57 H 0.00 0.01 -0.55 -0.55 8.24 7.15 1iyvA16 VAL 57 HA 0.00 0.19 0.74 -0.75 4.13 4.30 1iyvA16 VAL 57 HB 0.00 -0.05 0.10 -0.04 2.12 2.13 1iyvA16 VAL 57 HG13 0.00 0.03 -0.34 -0.04 0.97 0.61 1iyvA16 VAL 57 HG23 0.00 0.00 -0.16 -0.04 0.95 0.75 1iyvA16 LYS 58 H 0.00 0.19 0.12 -0.55 8.42 8.17 1iyvA16 LYS 58 HA 0.00 0.19 0.92 -0.75 4.32 4.68 1iyvA16 LYS 58 HB2 0.00 -0.01 -0.07 -0.04 1.87 1.76 1iyvA16 LYS 58 HB3 0.00 0.00 -0.07 -0.04 1.79 1.68 1iyvA16 LYS 58 HG2 0.00 -0.09 0.15 -0.04 1.46 1.47 1iyvA16 LYS 58 HG3 0.00 0.03 0.01 -0.04 1.46 1.45 1iyvA16 LYS 58 HD2 0.00 0.05 -0.06 -0.04 1.69 1.64 1iyvA16 LYS 58 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1iyvA16 LYS 58 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1iyvA16 LYS 58 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1iyvA16 LEU 59 H 0.00 0.16 0.13 -0.55 8.37 8.11 1iyvA16 LEU 59 HA 0.00 0.07 0.50 -0.75 4.35 4.16 1iyvA16 LEU 59 HB2 0.00 -0.06 -0.01 -0.04 1.64 1.52 1iyvA16 LEU 59 HB3 0.00 0.02 0.06 -0.04 1.64 1.67 1iyvA16 LEU 59 HG 0.00 -0.03 0.17 -0.04 1.64 1.74 1iyvA16 LEU 59 HD13 0.00 0.02 -0.11 -0.04 0.93 0.80 1iyvA16 LEU 59 HD23 0.00 0.01 0.06 -0.04 0.89 0.93 1iyvA16 GLY 60 H 0.00 0.08 -0.12 -0.55 8.43 7.85 1iyvA16 GLY 60 HA2 0.00 0.24 0.31 -0.51 4.01 4.05 1iyvA16 GLY 60 HA3 0.00 0.07 0.56 -0.51 4.01 4.13 1iyvA16 ASP 61 H 0.00 0.06 -0.78 -0.55 8.40 7.13 1iyvA16 ASP 61 HA 0.00 0.11 0.58 -0.75 4.63 4.57 1iyvA16 ASP 61 HB2 0.00 0.10 -0.02 -0.04 2.71 2.75 1iyvA16 ASP 61 HB3 0.00 0.08 0.05 -0.04 2.70 2.79 1iyvA16 LYS 62 H 0.00 0.11 0.20 -0.55 8.42 8.17 1iyvA16 LYS 62 HA 0.00 -0.04 0.85 -0.75 4.32 4.37 1iyvA16 LYS 62 HB2 0.00 0.07 0.17 -0.04 1.87 2.07 1iyvA16 LYS 62 HB3 0.00 0.02 0.13 -0.04 1.79 1.91 1iyvA16 LYS 62 HG2 0.00 0.00 0.10 -0.04 1.46 1.52 1iyvA16 LYS 62 HG3 0.00 -0.05 0.14 -0.04 1.46 1.51 1iyvA16 LYS 62 HD2 0.00 0.04 -0.03 -0.04 1.69 1.66 1iyvA16 LYS 62 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1iyvA16 LYS 62 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 1iyvA16 LYS 62 HE3 0.00 0.01 -0.50 -0.04 2.99 2.46 1iyvA16 LEU 63 H 0.00 0.41 0.42 -0.55 8.37 8.65 1iyvA16 LEU 63 HA 0.00 0.16 0.69 -0.75 4.35 4.44 1iyvA16 LEU 63 HB2 0.00 -0.05 -0.17 -0.04 1.64 1.38 1iyvA16 LEU 63 HB3 0.00 -0.11 0.02 -0.04 1.64 1.52 1iyvA16 LEU 63 HG 0.00 0.23 -0.20 -0.04 1.64 1.64 1iyvA16 LEU 63 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1iyvA16 LEU 63 HD23 0.00 0.00 0.11 -0.04 0.89 0.95 1iyvA16 LYS 64 H 0.00 0.18 0.09 -0.55 8.42 8.14 1iyvA16 LYS 64 HA 0.00 0.06 1.02 -0.75 4.32 4.64 1iyvA16 LYS 64 HB2 0.00 -0.02 -0.01 -0.04 1.87 1.80 1iyvA16 LYS 64 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 1iyvA16 LYS 64 HG2 0.00 0.05 0.12 -0.04 1.46 1.59 1iyvA16 LYS 64 HG3 0.00 0.01 0.06 -0.04 1.46 1.49 1iyvA16 LYS 64 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 1iyvA16 LYS 64 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1iyvA16 LYS 64 HE2 0.00 0.15 0.06 -0.04 2.99 3.16 1iyvA16 LYS 64 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1iyvA16 GLU 65 H 0.00 0.10 -0.05 -0.55 8.60 8.10 1iyvA16 GLU 65 HA 0.00 -0.04 0.26 -0.75 4.29 3.76 1iyvA16 GLU 65 HB2 0.00 -0.10 -0.01 -0.04 2.09 1.94 1iyvA16 GLU 65 HB3 0.00 0.19 -0.06 -0.04 1.99 2.07 1iyvA16 GLU 65 HG2 0.00 0.12 -0.10 -0.04 2.34 2.32 1iyvA16 GLU 65 HG3 0.00 -0.08 -0.05 -0.04 2.34 2.17 1iyvA16 GLY 66 H 0.00 -0.08 0.33 -0.55 8.43 8.13 1iyvA16 GLY 66 HA2 0.00 0.26 0.22 -0.51 4.01 3.98 1iyvA16 GLY 66 HA3 0.00 -0.04 0.47 -0.51 4.01 3.92 1iyvA16 ASP 67 H 0.00 0.21 0.30 -0.55 8.40 8.36 1iyvA16 ASP 67 HA 0.00 0.13 0.64 -0.75 4.63 4.64 1iyvA16 ASP 67 HB2 0.00 -0.06 0.20 -0.04 2.71 2.81 1iyvA16 ASP 67 HB3 0.00 -0.01 0.21 -0.04 2.70 2.86 1iyvA16 ALA 68 H 0.00 0.07 0.15 -0.55 8.40 8.07 1iyvA16 ALA 68 HA 0.00 0.13 0.64 -0.75 4.34 4.35 1iyvA16 ALA 68 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 1iyvA16 ILE 69 H 0.00 0.37 0.28 -0.55 8.25 8.35 1iyvA16 ILE 69 HA 0.00 0.14 0.81 -0.75 4.18 4.38 1iyvA16 ILE 69 HB 0.00 -0.03 0.10 -0.04 1.89 1.91 1iyvA16 ILE 69 HG12 0.00 -0.04 -0.17 -0.04 1.49 1.25 1iyvA16 ILE 69 HG13 0.00 0.15 -0.90 -0.04 1.21 0.42 1iyvA16 ILE 69 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.74 1iyvA16 ILE 69 HD13 0.00 0.08 -0.40 -0.04 0.88 0.52 1iyvA16 ILE 70 H 0.00 0.26 0.30 -0.55 8.25 8.26 1iyvA16 ILE 70 HA 0.00 0.09 0.80 -0.75 4.18 4.31 1iyvA16 ILE 70 HB 0.00 -0.07 0.20 -0.04 1.89 1.98 1iyvA16 ILE 70 HG12 0.00 -0.06 -0.12 -0.04 1.49 1.27 1iyvA16 ILE 70 HG13 0.00 -0.01 -0.16 -0.04 1.21 1.00 1iyvA16 ILE 70 HG23 0.00 -0.00 -0.05 -0.04 0.93 0.84 1iyvA16 ILE 70 HD13 0.00 0.01 -0.11 -0.04 0.88 0.74 1iyvA16 GLU 71 H 0.00 0.24 0.24 -0.55 8.60 8.53 1iyvA16 GLU 71 HA 0.00 0.21 1.01 -0.75 4.29 4.76 1iyvA16 GLU 71 HB2 0.00 -0.08 0.13 -0.04 2.09 2.11 1iyvA16 GLU 71 HB3 0.00 0.13 -0.10 -0.04 1.99 1.97 1iyvA16 GLU 71 HG2 0.00 0.07 -0.47 -0.04 2.34 1.90 1iyvA16 GLU 71 HG3 0.00 -0.05 -0.13 -0.04 2.34 2.12 1iyvA16 LEU 72 H 0.00 0.37 0.17 -0.55 8.37 8.36 1iyvA16 LEU 72 HA 0.00 0.11 0.57 -0.75 4.35 4.28 1iyvA16 LEU 72 HB2 0.00 -0.04 -0.11 -0.04 1.64 1.45 1iyvA16 LEU 72 HB3 0.00 0.07 0.02 -0.04 1.64 1.68 1iyvA16 LEU 72 HG 0.00 -0.11 -0.34 -0.04 1.64 1.15 1iyvA16 LEU 72 HD13 0.00 0.04 -0.32 -0.04 0.93 0.60 1iyvA16 LEU 72 HD23 0.00 -0.01 -0.47 -0.04 0.89 0.37 1iyvA16 GLU 73 H 0.00 0.45 0.11 -0.55 8.60 8.61 1iyvA16 GLU 73 HA 0.00 0.20 0.94 -0.75 4.29 4.68 1iyvA16 GLU 73 HB2 0.00 0.02 -0.02 -0.04 2.09 2.05 1iyvA16 GLU 73 HB3 0.00 -0.00 0.22 -0.04 1.99 2.17 1iyvA16 GLU 73 HG2 0.00 -0.09 -0.09 -0.04 2.34 2.12 1iyvA16 GLU 73 HG3 0.00 0.12 -0.09 -0.04 2.34 2.33 1iyvA16 PRO 74 HA 0.00 0.05 0.59 -0.51 4.44 4.57 1iyvA16 PRO 74 HB2 0.00 0.04 -0.09 -0.04 2.28 2.19 1iyvA16 PRO 74 HB3 0.00 0.13 -0.05 -0.04 2.02 2.06 1iyvA16 PRO 74 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 1iyvA16 PRO 74 HG3 0.00 0.02 -0.06 -0.04 2.03 1.96 1iyvA16 PRO 74 HD2 0.00 0.11 0.24 -0.04 3.68 3.99 1iyvA16 PRO 74 HD3 0.00 0.28 -0.30 -0.04 3.65 3.58 1iyvA16 ALA 75 H 0.00 0.15 0.19 -0.55 8.40 8.19 1iyvA16 ALA 75 HA 0.00 0.09 0.71 -0.75 4.34 4.38 1iyvA16 ALA 75 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 1iyvA16 ALA 76 H 0.00 0.13 0.13 -0.55 8.40 8.11 1iyvA16 ALA 76 HA 0.00 0.11 0.44 -0.75 4.34 4.14 1iyvA16 ALA 76 HB3 0.00 0.02 0.06 -0.04 1.41 1.44 1iyvA16 GLY 77 H 0.00 -0.02 -0.03 -0.55 8.43 7.84 1iyvA16 GLY 77 HA2 0.00 0.01 0.23 -0.51 4.01 3.74 1iyvA16 GLY 77 HA3 0.00 0.23 0.79 -0.51 4.01 4.52 1iyvA16 ALA 78 H 0.00 0.11 0.13 -0.55 8.40 8.10 1iyvA16 ALA 78 HA 0.00 0.17 0.82 -0.75 4.34 4.59 1iyvA16 ALA 78 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1iyvA16 ARG 79 H 0.00 0.19 0.07 -0.55 8.46 8.16 1iyvA16 ARG 79 HA 0.00 0.24 0.68 -0.75 4.34 4.51 1iyvA16 ARG 79 HB2 0.00 0.04 -0.06 -0.04 1.90 1.84 1iyvA16 ARG 79 HB3 0.00 0.00 0.07 -0.04 1.80 1.84 1iyvA16 ARG 79 HG2 0.00 0.02 0.05 -0.04 1.67 1.70 1iyvA16 ARG 79 HG3 0.00 0.02 -0.02 -0.04 1.67 1.63 1iyvA16 ARG 79 HD2 0.00 -0.01 0.03 -0.04 3.22 3.19 1iyvA16 ARG 79 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19