============================================================================= 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 ============================================================================= 1iyvA12 SER 1 HA 0.00 -0.02 0.22 -0.75 4.49 3.93 1iyvA12 SER 1 HB2 0.00 0.26 0.21 -0.04 3.95 4.38 1iyvA12 SER 1 HB3 0.00 -0.06 0.10 -0.04 3.93 3.93 1iyvA12 GLU 2 H 0.00 0.43 0.26 -0.55 8.60 8.75 1iyvA12 GLU 2 HA 0.00 0.20 0.96 -0.75 4.29 4.70 1iyvA12 GLU 2 HB2 0.00 -0.02 0.03 -0.04 2.09 2.05 1iyvA12 GLU 2 HB3 0.00 -0.00 -0.06 -0.04 1.99 1.89 1iyvA12 GLU 2 HG2 0.00 0.16 -0.05 -0.04 2.34 2.41 1iyvA12 GLU 2 HG3 0.00 -0.04 -0.06 -0.04 2.34 2.20 1iyvA12 ILE 3 H 0.00 0.19 0.20 -0.55 8.25 8.08 1iyvA12 ILE 3 HA 0.00 0.18 1.10 -0.75 4.18 4.71 1iyvA12 ILE 3 HB 0.00 -0.01 0.08 -0.04 1.89 1.92 1iyvA12 ILE 3 HG12 0.00 -0.01 -0.07 -0.04 1.49 1.38 1iyvA12 ILE 3 HG13 0.00 0.08 -0.31 -0.04 1.21 0.93 1iyvA12 ILE 3 HG23 0.00 0.01 -0.12 -0.04 0.93 0.77 1iyvA12 ILE 3 HD13 0.00 0.02 -0.10 -0.04 0.88 0.76 1iyvA12 ILE 4 H 0.00 0.54 0.29 -0.55 8.25 8.54 1iyvA12 ILE 4 HA 0.00 0.18 0.98 -0.75 4.18 4.59 1iyvA12 ILE 4 HB 0.00 -0.08 0.13 -0.04 1.89 1.90 1iyvA12 ILE 4 HG12 0.00 -0.08 -0.37 -0.04 1.49 1.00 1iyvA12 ILE 4 HG13 0.00 -0.01 -0.11 -0.04 1.21 1.04 1iyvA12 ILE 4 HG23 0.00 0.01 -0.09 -0.04 0.93 0.82 1iyvA12 ILE 4 HD13 0.00 0.06 -0.14 -0.04 0.88 0.76 1iyvA12 ARG 5 H 0.00 0.18 0.06 -0.55 8.46 8.15 1iyvA12 ARG 5 HA 0.00 -0.01 0.82 -0.75 4.34 4.40 1iyvA12 ARG 5 HB2 0.00 0.06 -0.31 -0.04 1.90 1.61 1iyvA12 ARG 5 HB3 0.00 -0.05 -0.11 -0.04 1.80 1.60 1iyvA12 ARG 5 HG2 0.00 -0.08 -0.01 -0.04 1.67 1.54 1iyvA12 ARG 5 HG3 0.00 0.24 -0.35 -0.04 1.67 1.52 1iyvA12 ARG 5 HD2 0.00 0.05 -0.08 -0.04 3.22 3.15 1iyvA12 ARG 5 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.10 1iyvA12 VAL 6 H 0.00 0.51 0.05 -0.55 8.24 8.25 1iyvA12 VAL 6 HA 0.00 0.07 0.36 -0.75 4.13 3.80 1iyvA12 VAL 6 HB 0.00 -0.25 0.13 -0.04 2.12 1.96 1iyvA12 VAL 6 HG13 0.00 0.05 -0.10 -0.04 0.97 0.88 1iyvA12 VAL 6 HG23 0.00 0.09 -0.07 -0.04 0.95 0.93 1iyvA12 PRO 7 HA 0.00 0.14 0.41 -0.51 4.44 4.48 1iyvA12 PRO 7 HB2 0.00 0.01 0.03 -0.04 2.28 2.28 1iyvA12 PRO 7 HB3 0.00 0.07 0.08 -0.04 2.02 2.13 1iyvA12 PRO 7 HG2 0.00 0.02 -0.11 -0.04 2.03 1.89 1iyvA12 PRO 7 HG3 0.00 0.08 0.00 -0.04 2.03 2.07 1iyvA12 PRO 7 HD2 0.00 0.04 0.10 -0.04 3.68 3.78 1iyvA12 PRO 7 HD3 0.00 0.22 0.16 -0.04 3.65 3.98 1iyvA12 ASP 8 H 0.00 0.17 0.08 -0.55 8.40 8.10 1iyvA12 ASP 8 HA 0.00 0.04 0.62 -0.75 4.63 4.54 1iyvA12 ASP 8 HB2 0.00 0.02 0.08 -0.04 2.71 2.77 1iyvA12 ASP 8 HB3 0.00 0.03 0.19 -0.04 2.70 2.87 1iyvA12 ILE 9 H 0.00 0.12 0.17 -0.55 8.25 7.99 1iyvA12 ILE 9 HA 0.00 0.24 0.77 -0.75 4.18 4.44 1iyvA12 ILE 9 HB 0.00 -0.10 -0.18 -0.04 1.89 1.58 1iyvA12 ILE 9 HG12 0.00 0.11 -0.23 -0.04 1.49 1.33 1iyvA12 ILE 9 HG13 0.00 -0.11 0.10 -0.04 1.21 1.16 1iyvA12 ILE 9 HG23 0.00 0.03 -0.11 -0.04 0.93 0.81 1iyvA12 ILE 9 HD13 0.00 0.00 -0.14 -0.04 0.88 0.70 1iyvA12 GLY 10 H 0.00 -0.01 0.13 -0.55 8.43 8.00 1iyvA12 GLY 10 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 1iyvA12 GLY 10 HA3 0.00 0.18 0.58 -0.51 4.01 4.26 1iyvA12 GLY 11 H 0.00 -0.05 -0.10 -0.55 8.43 7.74 1iyvA12 GLY 11 HA2 0.00 0.15 0.48 -0.51 4.01 4.13 1iyvA12 GLY 11 HA3 0.00 0.00 0.30 -0.51 4.01 3.80 1iyvA12 ASP 12 H 0.00 0.20 0.13 -0.55 8.40 8.18 1iyvA12 ASP 12 HA 0.00 0.13 0.90 -0.75 4.63 4.91 1iyvA12 ASP 12 HB2 0.00 0.05 -0.09 -0.04 2.71 2.63 1iyvA12 ASP 12 HB3 0.00 0.05 -0.14 -0.04 2.70 2.56 1iyvA12 GLY 13 H 0.00 0.41 0.19 -0.55 8.43 8.47 1iyvA12 GLY 13 HA2 0.00 0.25 0.97 -0.51 4.01 4.73 1iyvA12 GLY 13 HA3 0.00 -0.00 0.33 -0.51 4.01 3.83 1iyvA12 GLU 14 H 0.00 0.22 0.11 -0.55 8.60 8.38 1iyvA12 GLU 14 HA 0.00 0.13 0.99 -0.75 4.29 4.66 1iyvA12 GLU 14 HB2 0.00 -0.04 -0.00 -0.04 2.09 2.01 1iyvA12 GLU 14 HB3 0.00 0.01 -0.02 -0.04 1.99 1.94 1iyvA12 GLU 14 HG2 0.00 0.16 -0.19 -0.04 2.34 2.28 1iyvA12 GLU 14 HG3 0.00 -0.10 -0.09 -0.04 2.34 2.11 1iyvA12 VAL 15 H 0.00 0.49 0.31 -0.55 8.24 8.48 1iyvA12 VAL 15 HA 0.00 0.02 0.51 -0.75 4.13 3.90 1iyvA12 VAL 15 HB 0.00 -0.09 0.24 -0.04 2.12 2.23 1iyvA12 VAL 15 HG13 0.00 -0.07 -0.08 -0.04 0.97 0.78 1iyvA12 VAL 15 HG23 0.00 0.04 0.08 -0.04 0.95 1.02 1iyvA12 ILE 16 H 0.00 0.21 0.32 -0.55 8.25 8.23 1iyvA12 ILE 16 HA 0.00 0.16 0.86 -0.75 4.18 4.45 1iyvA12 ILE 16 HB 0.00 0.05 0.28 -0.04 1.89 2.17 1iyvA12 ILE 16 HG12 0.00 -0.02 -0.03 -0.04 1.49 1.40 1iyvA12 ILE 16 HG13 0.00 0.11 0.11 -0.04 1.21 1.38 1iyvA12 ILE 16 HG23 0.00 -0.02 -0.02 -0.04 0.93 0.85 1iyvA12 ILE 16 HD13 0.00 -0.03 -0.10 -0.04 0.88 0.71 1iyvA12 GLU 17 H 0.00 0.08 0.26 -0.55 8.60 8.39 1iyvA12 GLU 17 HA 0.00 0.13 0.48 -0.75 4.29 4.15 1iyvA12 GLU 17 HB2 0.00 0.02 -0.39 -0.04 2.09 1.68 1iyvA12 GLU 17 HB3 0.00 -0.03 -0.08 -0.04 1.99 1.84 1iyvA12 GLU 17 HG2 0.00 -0.01 0.05 -0.04 2.34 2.33 1iyvA12 GLU 17 HG3 0.00 0.05 0.20 -0.04 2.34 2.54 1iyvA12 LEU 18 H 0.00 0.24 0.07 -0.55 8.37 8.14 1iyvA12 LEU 18 HA 0.00 0.17 0.95 -0.75 4.35 4.72 1iyvA12 LEU 18 HB2 0.00 -0.09 -0.03 -0.04 1.64 1.48 1iyvA12 LEU 18 HB3 0.00 0.09 0.21 -0.04 1.64 1.89 1iyvA12 LEU 18 HG 0.00 0.04 0.08 -0.04 1.64 1.71 1iyvA12 LEU 18 HD13 0.00 0.02 -0.16 -0.04 0.93 0.75 1iyvA12 LEU 18 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1iyvA12 LEU 19 H 0.00 0.23 -0.01 -0.55 8.37 8.04 1iyvA12 LEU 19 HA 0.00 0.17 0.68 -0.75 4.35 4.45 1iyvA12 LEU 19 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 1iyvA12 LEU 19 HB3 0.00 -0.04 -0.04 -0.04 1.64 1.51 1iyvA12 LEU 19 HG 0.00 0.17 -0.29 -0.04 1.64 1.48 1iyvA12 LEU 19 HD13 0.00 0.00 -0.28 -0.04 0.93 0.61 1iyvA12 LEU 19 HD23 0.00 -0.04 -0.25 -0.04 0.89 0.56 1iyvA12 VAL 20 H 0.00 0.11 -0.55 -0.55 8.24 7.26 1iyvA12 VAL 20 HA 0.00 0.17 0.85 -0.75 4.13 4.40 1iyvA12 VAL 20 HB 0.00 0.01 0.09 -0.04 2.12 2.18 1iyvA12 VAL 20 HG13 0.00 0.03 -0.21 -0.04 0.97 0.76 1iyvA12 VAL 20 HG23 0.00 -0.04 -0.06 -0.04 0.95 0.81 1iyvA12 LYS 21 H 0.00 0.14 0.15 -0.55 8.42 8.16 1iyvA12 LYS 21 HA 0.00 0.22 0.90 -0.75 4.32 4.69 1iyvA12 LYS 21 HB2 0.00 -0.03 0.00 -0.04 1.87 1.80 1iyvA12 LYS 21 HB3 0.00 0.09 0.07 -0.04 1.79 1.91 1iyvA12 LYS 21 HG2 0.00 0.07 0.04 -0.04 1.46 1.53 1iyvA12 LYS 21 HG3 0.00 -0.01 -0.20 -0.04 1.46 1.22 1iyvA12 LYS 21 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1iyvA12 LYS 21 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1iyvA12 LYS 21 HE2 0.00 0.04 0.05 -0.04 2.99 3.04 1iyvA12 LYS 21 HE3 0.00 -0.03 0.09 -0.04 2.99 3.01 1iyvA12 THR 22 H 0.00 0.15 0.16 -0.55 8.28 8.04 1iyvA12 THR 22 HA 0.00 0.08 0.67 -0.75 4.39 4.38 1iyvA12 THR 22 HB 0.00 0.04 0.03 -0.04 4.32 4.35 1iyvA12 THR 22 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 1iyvA12 GLY 23 H 0.00 0.45 0.30 -0.55 8.43 8.64 1iyvA12 GLY 23 HA2 0.00 0.07 0.33 -0.51 4.01 3.90 1iyvA12 GLY 23 HA3 0.00 0.09 0.52 -0.51 4.01 4.11 1iyvA12 ASP 24 H 0.00 0.12 -0.41 -0.55 8.40 7.56 1iyvA12 ASP 24 HA 0.00 0.12 0.59 -0.75 4.63 4.59 1iyvA12 ASP 24 HB2 0.00 0.11 0.11 -0.04 2.71 2.88 1iyvA12 ASP 24 HB3 0.00 0.05 -0.07 -0.04 2.70 2.64 1iyvA12 LEU 25 H 0.00 0.16 0.16 -0.55 8.37 8.14 1iyvA12 LEU 25 HA 0.00 0.12 0.55 -0.75 4.35 4.27 1iyvA12 LEU 25 HB2 0.00 0.00 0.11 -0.04 1.64 1.71 1iyvA12 LEU 25 HB3 0.00 -0.01 0.14 -0.04 1.64 1.72 1iyvA12 LEU 25 HG 0.00 -0.04 -0.05 -0.04 1.64 1.51 1iyvA12 LEU 25 HD13 0.00 -0.01 -0.20 -0.04 0.93 0.68 1iyvA12 LEU 25 HD23 0.00 -0.01 -0.33 -0.04 0.89 0.50 1iyvA12 ILE 26 H 0.00 0.53 0.31 -0.55 8.25 8.54 1iyvA12 ILE 26 HA 0.00 0.11 0.66 -0.75 4.18 4.20 1iyvA12 ILE 26 HB 0.00 0.03 0.14 -0.04 1.89 2.01 1iyvA12 ILE 26 HG12 0.00 -0.03 -0.09 -0.04 1.49 1.33 1iyvA12 ILE 26 HG13 0.00 0.20 0.20 -0.04 1.21 1.56 1iyvA12 ILE 26 HG23 0.00 0.03 0.13 -0.04 0.93 1.05 1iyvA12 ILE 26 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 1iyvA12 GLU 27 H 0.00 0.16 0.22 -0.55 8.60 8.43 1iyvA12 GLU 27 HA 0.00 0.15 0.66 -0.75 4.29 4.34 1iyvA12 GLU 27 HB2 0.00 -0.09 -0.07 -0.04 2.09 1.89 1iyvA12 GLU 27 HB3 0.00 -0.02 0.10 -0.04 1.99 2.03 1iyvA12 GLU 27 HG2 0.00 0.31 -0.38 -0.04 2.34 2.23 1iyvA12 GLU 27 HG3 0.00 -0.06 -0.44 -0.04 2.34 1.80 1iyvA12 VAL 28 H 0.00 0.18 0.05 -0.55 8.24 7.92 1iyvA12 VAL 28 HA 0.00 0.26 0.52 -0.75 4.13 4.16 1iyvA12 VAL 28 HB 0.00 -0.04 0.06 -0.04 2.12 2.10 1iyvA12 VAL 28 HG13 0.00 -0.00 0.12 -0.04 0.97 1.05 1iyvA12 VAL 28 HG23 0.00 0.03 -0.01 -0.04 0.95 0.92 1iyvA12 GLU 29 H 0.00 0.46 -0.04 -0.55 8.60 8.47 1iyvA12 GLU 29 HA 0.00 0.04 0.30 -0.75 4.29 3.88 1iyvA12 GLU 29 HB2 0.00 -0.07 -0.58 -0.04 2.09 1.40 1iyvA12 GLU 29 HB3 0.00 -0.05 -0.13 -0.04 1.99 1.77 1iyvA12 GLU 29 HG2 0.00 0.15 0.27 -0.04 2.34 2.72 1iyvA12 GLU 29 HG3 0.00 -0.07 0.08 -0.04 2.34 2.31 1iyvA12 GLN 30 H 0.00 0.01 -0.05 -0.55 8.47 7.89 1iyvA12 GLN 30 HA 0.00 0.02 0.41 -0.75 4.36 4.04 1iyvA12 GLN 30 HB2 0.00 -0.05 0.16 -0.04 2.15 2.21 1iyvA12 GLN 30 HB3 0.00 -0.02 0.13 -0.04 2.02 2.09 1iyvA12 GLN 30 HG2 0.00 0.16 0.08 -0.04 2.40 2.60 1iyvA12 GLN 30 HG3 0.00 -0.03 0.10 -0.04 2.39 2.42 1iyvA12 GLN 30 HE21 0.00 0.11 0.03 -0.04 6.97 7.07 1iyvA12 GLN 30 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 1iyvA12 GLY 31 H 0.00 0.06 0.19 -0.55 8.43 8.14 1iyvA12 GLY 31 HA2 0.00 0.06 0.45 -0.51 4.01 4.01 1iyvA12 GLY 31 HA3 0.00 0.00 0.28 -0.51 4.01 3.79 1iyvA12 LEU 32 H 0.00 0.05 -0.06 -0.55 8.37 7.81 1iyvA12 LEU 32 HA 0.00 0.15 0.83 -0.75 4.35 4.58 1iyvA12 LEU 32 HB2 0.00 -0.13 -0.20 -0.04 1.64 1.27 1iyvA12 LEU 32 HB3 0.00 0.06 0.04 -0.04 1.64 1.69 1iyvA12 LEU 32 HG 0.00 -0.01 0.03 -0.04 1.64 1.62 1iyvA12 LEU 32 HD13 0.00 -0.01 -0.19 -0.04 0.93 0.69 1iyvA12 LEU 32 HD23 0.00 -0.03 -0.11 -0.04 0.89 0.71 1iyvA12 VAL 33 H 0.00 0.22 0.32 -0.55 8.24 8.23 1iyvA12 VAL 33 HA 0.00 0.03 0.54 -0.75 4.13 3.94 1iyvA12 VAL 33 HB 0.00 -0.09 0.12 -0.04 2.12 2.11 1iyvA12 VAL 33 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 1iyvA12 VAL 33 HG23 0.00 0.02 -0.09 -0.04 0.95 0.84 1iyvA12 VAL 34 H 0.00 0.18 0.13 -0.55 8.24 8.00 1iyvA12 VAL 34 HA 0.00 0.23 1.05 -0.75 4.13 4.65 1iyvA12 VAL 34 HB 0.00 -0.11 0.16 -0.04 2.12 2.13 1iyvA12 VAL 34 HG13 0.00 0.04 -0.17 -0.04 0.97 0.80 1iyvA12 VAL 34 HG23 0.00 0.00 -0.32 -0.04 0.95 0.59 1iyvA12 LEU 35 H 0.00 0.28 0.15 -0.55 8.37 8.25 1iyvA12 LEU 35 HA 0.00 0.20 0.82 -0.75 4.35 4.62 1iyvA12 LEU 35 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 1iyvA12 LEU 35 HB3 0.00 0.07 -0.01 -0.04 1.64 1.67 1iyvA12 LEU 35 HG 0.00 -0.07 -0.21 -0.04 1.64 1.31 1iyvA12 LEU 35 HD13 0.00 0.00 -0.13 -0.04 0.93 0.76 1iyvA12 LEU 35 HD23 0.00 -0.03 -0.28 -0.04 0.89 0.54 1iyvA12 GLU 36 H 0.00 0.42 0.32 -0.55 8.60 8.79 1iyvA12 GLU 36 HA 0.00 0.09 0.80 -0.75 4.29 4.43 1iyvA12 GLU 36 HB2 0.00 0.03 0.15 -0.04 2.09 2.23 1iyvA12 GLU 36 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 1iyvA12 GLU 36 HG2 0.00 0.18 0.34 -0.04 2.34 2.82 1iyvA12 GLU 36 HG3 0.00 -0.04 0.08 -0.04 2.34 2.34 1iyvA12 SER 37 H 0.00 0.48 0.32 -0.55 8.46 8.71 1iyvA12 SER 37 HA 0.00 0.24 0.85 -0.75 4.49 4.82 1iyvA12 SER 37 HB2 0.00 -0.11 -0.19 -0.04 3.95 3.60 1iyvA12 SER 37 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.85 1iyvA12 ALA 38 H 0.00 0.18 0.13 -0.55 8.40 8.16 1iyvA12 ALA 38 HA 0.00 0.06 0.37 -0.75 4.34 4.02 1iyvA12 ALA 38 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1iyvA12 LYS 39 H 0.00 -0.08 -0.73 -0.55 8.42 7.06 1iyvA12 LYS 39 HA 0.00 0.15 0.54 -0.75 4.32 4.25 1iyvA12 LYS 39 HB2 0.00 -0.06 -0.33 -0.04 1.87 1.44 1iyvA12 LYS 39 HB3 0.00 -0.03 0.17 -0.04 1.79 1.89 1iyvA12 LYS 39 HG2 0.00 -0.01 0.12 -0.04 1.46 1.53 1iyvA12 LYS 39 HG3 0.00 0.09 0.11 -0.04 1.46 1.62 1iyvA12 LYS 39 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1iyvA12 LYS 39 HD3 0.00 -0.02 0.05 -0.04 1.68 1.67 1iyvA12 LYS 39 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 1iyvA12 LYS 39 HE3 0.00 -0.02 0.02 -0.04 2.99 2.94 1iyvA12 ALA 40 H 0.00 0.42 0.11 -0.55 8.40 8.38 1iyvA12 ALA 40 HA 0.00 0.09 0.35 -0.75 4.34 4.03 1iyvA12 ALA 40 HB3 0.00 -0.01 -0.08 -0.04 1.41 1.27 1iyvA12 SER 41 H 0.00 0.26 0.16 -0.55 8.46 8.34 1iyvA12 SER 41 HA 0.00 0.11 0.75 -0.75 4.49 4.60 1iyvA12 SER 41 HB2 0.00 0.06 0.00 -0.04 3.95 3.97 1iyvA12 SER 41 HB3 0.00 -0.06 -0.06 -0.04 3.93 3.77 1iyvA12 MET 42 H 0.00 0.64 0.26 -0.55 8.47 8.82 1iyvA12 MET 42 HA 0.00 0.11 0.85 -0.75 4.52 4.72 1iyvA12 MET 42 HB2 0.00 -0.04 -0.10 -0.04 2.15 1.97 1iyvA12 MET 42 HB3 0.00 0.11 -0.03 -0.04 2.03 2.07 1iyvA12 MET 42 HG2 0.00 0.15 0.09 -0.04 2.63 2.82 1iyvA12 MET 42 HG3 0.00 -0.04 -0.08 -0.04 2.56 2.40 1iyvA12 MET 42 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 1iyvA12 GLU 43 H 0.00 0.12 0.18 -0.55 8.60 8.35 1iyvA12 GLU 43 HA 0.00 0.16 0.97 -0.75 4.29 4.67 1iyvA12 GLU 43 HB2 0.00 -0.07 0.13 -0.04 2.09 2.11 1iyvA12 GLU 43 HB3 0.00 -0.00 0.07 -0.04 1.99 2.02 1iyvA12 GLU 43 HG2 0.00 -0.01 0.10 -0.04 2.34 2.39 1iyvA12 GLU 43 HG3 0.00 0.03 -0.02 -0.04 2.34 2.31 1iyvA12 VAL 44 H 0.00 0.35 0.26 -0.55 8.24 8.30 1iyvA12 VAL 44 HA 0.00 0.21 0.77 -0.75 4.13 4.35 1iyvA12 VAL 44 HB 0.00 -0.13 0.07 -0.04 2.12 2.01 1iyvA12 VAL 44 HG13 0.00 0.03 -0.09 -0.04 0.97 0.87 1iyvA12 VAL 44 HG23 0.00 0.03 -0.35 -0.04 0.95 0.59 1iyvA12 PRO 45 HA 0.00 -0.19 0.49 -0.51 4.44 4.23 1iyvA12 PRO 45 HB2 0.00 0.03 -0.01 -0.04 2.28 2.25 1iyvA12 PRO 45 HB3 0.00 0.03 -0.25 -0.04 2.02 1.76 1iyvA12 PRO 45 HG2 0.00 0.06 -0.14 -0.04 2.03 1.92 1iyvA12 PRO 45 HG3 0.00 0.04 -0.06 -0.04 2.03 1.97 1iyvA12 PRO 45 HD2 0.00 0.14 0.07 -0.04 3.68 3.85 1iyvA12 PRO 45 HD3 0.00 0.09 -0.10 -0.04 3.65 3.60 1iyvA12 SER 46 H 0.00 0.39 0.11 -0.55 8.46 8.41 1iyvA12 SER 46 HA 0.00 0.14 0.59 -0.75 4.49 4.46 1iyvA12 SER 46 HB2 0.00 -0.00 0.06 -0.04 3.95 3.97 1iyvA12 SER 46 HB3 0.00 0.01 0.19 -0.04 3.93 4.08 1iyvA12 PRO 47 HA 0.00 0.11 0.37 -0.51 4.44 4.41 1iyvA12 PRO 47 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 1iyvA12 PRO 47 HB3 0.00 0.04 0.03 -0.04 2.02 2.05 1iyvA12 PRO 47 HG2 0.00 0.01 -0.08 -0.04 2.03 1.92 1iyvA12 PRO 47 HG3 0.00 0.05 -0.01 -0.04 2.03 2.03 1iyvA12 PRO 47 HD2 0.00 0.06 0.13 -0.04 3.68 3.84 1iyvA12 PRO 47 HD3 0.00 0.30 0.21 -0.04 3.65 4.11 1iyvA12 LYS 48 H 0.00 0.13 -0.47 -0.55 8.42 7.52 1iyvA12 LYS 48 HA 0.00 0.09 0.42 -0.75 4.32 4.08 1iyvA12 LYS 48 HB2 0.00 -0.06 -0.24 -0.04 1.87 1.52 1iyvA12 LYS 48 HB3 0.00 0.01 -0.18 -0.04 1.79 1.58 1iyvA12 LYS 48 HG2 0.00 0.19 0.19 -0.04 1.46 1.80 1iyvA12 LYS 48 HG3 0.00 -0.06 -0.43 -0.04 1.46 0.93 1iyvA12 LYS 48 HD2 0.00 -0.01 -0.10 -0.04 1.69 1.54 1iyvA12 LYS 48 HD3 0.00 -0.03 -0.10 -0.04 1.68 1.52 1iyvA12 LYS 48 HE2 0.00 0.06 0.00 -0.04 2.99 3.01 1iyvA12 LYS 48 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1iyvA12 ALA 49 H 0.00 0.15 -0.04 -0.55 8.40 7.96 1iyvA12 ALA 49 HA 0.00 0.08 0.22 -0.75 4.34 3.88 1iyvA12 ALA 49 HB3 0.00 0.01 0.13 -0.04 1.41 1.52 1iyvA12 GLY 50 H 0.00 0.28 0.19 -0.55 8.43 8.35 1iyvA12 GLY 50 HA2 0.00 0.14 0.52 -0.51 4.01 4.16 1iyvA12 GLY 50 HA3 0.00 -0.03 -0.00 -0.51 4.01 3.46 1iyvA12 VAL 51 H 0.00 0.43 0.11 -0.55 8.24 8.23 1iyvA12 VAL 51 HA 0.00 0.34 0.73 -0.75 4.13 4.45 1iyvA12 VAL 51 HB 0.00 -0.01 -0.05 -0.04 2.12 2.02 1iyvA12 VAL 51 HG13 0.00 0.05 -0.02 -0.04 0.97 0.96 1iyvA12 VAL 51 HG23 0.00 0.02 -0.27 -0.04 0.95 0.66 1iyvA12 VAL 52 H 0.00 0.37 0.19 -0.55 8.24 8.25 1iyvA12 VAL 52 HA 0.00 0.10 0.51 -0.75 4.13 3.99 1iyvA12 VAL 52 HB 0.00 -0.28 0.42 -0.04 2.12 2.22 1iyvA12 VAL 52 HG13 0.00 0.01 -0.25 -0.04 0.97 0.69 1iyvA12 VAL 52 HG23 0.00 0.04 0.10 -0.04 0.95 1.05 1iyvA12 LYS 53 H 0.00 0.53 0.40 -0.55 8.42 8.79 1iyvA12 LYS 53 HA 0.00 0.10 0.64 -0.75 4.32 4.30 1iyvA12 LYS 53 HB2 0.00 0.04 -0.02 -0.04 1.87 1.84 1iyvA12 LYS 53 HB3 0.00 -0.06 0.07 -0.04 1.79 1.76 1iyvA12 LYS 53 HG2 0.00 -0.02 -0.11 -0.04 1.46 1.29 1iyvA12 LYS 53 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 1iyvA12 LYS 53 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1iyvA12 LYS 53 HD3 0.00 0.05 -0.07 -0.04 1.68 1.62 1iyvA12 LYS 53 HE2 0.00 0.05 -0.02 -0.04 2.99 2.97 1iyvA12 LYS 53 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.88 1iyvA12 SER 54 H 0.00 0.19 0.17 -0.55 8.46 8.27 1iyvA12 SER 54 HA 0.00 0.15 0.76 -0.75 4.49 4.65 1iyvA12 SER 54 HB2 0.00 -0.05 0.01 -0.04 3.95 3.87 1iyvA12 SER 54 HB3 0.00 0.05 -0.07 -0.04 3.93 3.86 1iyvA12 VAL 55 H 0.00 0.19 0.10 -0.55 8.24 7.98 1iyvA12 VAL 55 HA 0.00 0.08 0.87 -0.75 4.13 4.32 1iyvA12 VAL 55 HB 0.00 0.03 0.14 -0.04 2.12 2.25 1iyvA12 VAL 55 HG13 0.00 0.03 0.03 -0.04 0.97 0.99 1iyvA12 VAL 55 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 1iyvA12 SER 56 H 0.00 0.34 0.18 -0.55 8.46 8.43 1iyvA12 SER 56 HA 0.00 0.19 0.82 -0.75 4.49 4.74 1iyvA12 SER 56 HB2 0.00 0.01 -0.14 -0.04 3.95 3.78 1iyvA12 SER 56 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 1iyvA12 VAL 57 H 0.00 0.11 -0.14 -0.55 8.24 7.66 1iyvA12 VAL 57 HA 0.00 0.18 0.82 -0.75 4.13 4.38 1iyvA12 VAL 57 HB 0.00 -0.04 0.05 -0.04 2.12 2.08 1iyvA12 VAL 57 HG13 0.00 -0.02 -0.20 -0.04 0.97 0.70 1iyvA12 VAL 57 HG23 0.00 -0.05 -0.09 -0.04 0.95 0.77 1iyvA12 LYS 58 H 0.00 0.22 0.14 -0.55 8.42 8.23 1iyvA12 LYS 58 HA 0.00 0.16 0.77 -0.75 4.32 4.49 1iyvA12 LYS 58 HB2 0.00 0.06 -0.22 -0.04 1.87 1.66 1iyvA12 LYS 58 HB3 0.00 -0.04 -0.07 -0.04 1.79 1.64 1iyvA12 LYS 58 HG2 0.00 0.15 -0.13 -0.04 1.46 1.44 1iyvA12 LYS 58 HG3 0.00 -0.10 0.12 -0.04 1.46 1.44 1iyvA12 LYS 58 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.64 1iyvA12 LYS 58 HD3 0.00 0.00 -0.06 -0.04 1.68 1.58 1iyvA12 LYS 58 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 1iyvA12 LYS 58 HE3 0.00 0.04 -0.08 -0.04 2.99 2.91 1iyvA12 LEU 59 H 0.00 0.15 0.06 -0.55 8.37 8.03 1iyvA12 LEU 59 HA 0.00 -0.00 0.29 -0.75 4.35 3.89 1iyvA12 LEU 59 HB2 0.00 0.24 -0.26 -0.04 1.64 1.58 1iyvA12 LEU 59 HB3 0.00 -0.13 -0.14 -0.04 1.64 1.33 1iyvA12 LEU 59 HG 0.00 -0.05 0.18 -0.04 1.64 1.73 1iyvA12 LEU 59 HD13 0.00 0.04 -0.02 -0.04 0.93 0.91 1iyvA12 LEU 59 HD23 0.00 -0.01 0.05 -0.04 0.89 0.88 1iyvA12 GLY 60 H 0.00 0.37 0.11 -0.55 8.43 8.36 1iyvA12 GLY 60 HA2 0.00 0.04 0.37 -0.51 4.01 3.91 1iyvA12 GLY 60 HA3 0.00 0.15 0.78 -0.51 4.01 4.44 1iyvA12 ASP 61 H 0.00 0.23 -0.39 -0.55 8.40 7.69 1iyvA12 ASP 61 HA 0.00 0.09 0.56 -0.75 4.63 4.53 1iyvA12 ASP 61 HB2 0.00 0.04 0.10 -0.04 2.71 2.81 1iyvA12 ASP 61 HB3 0.00 0.03 -0.01 -0.04 2.70 2.67 1iyvA12 LYS 62 H 0.00 0.16 0.16 -0.55 8.42 8.18 1iyvA12 LYS 62 HA 0.00 0.09 0.93 -0.75 4.32 4.58 1iyvA12 LYS 62 HB2 0.00 0.03 0.06 -0.04 1.87 1.92 1iyvA12 LYS 62 HB3 0.00 -0.02 0.13 -0.04 1.79 1.87 1iyvA12 LYS 62 HG2 0.00 -0.03 -0.21 -0.04 1.46 1.18 1iyvA12 LYS 62 HG3 0.00 0.02 -0.18 -0.04 1.46 1.25 1iyvA12 LYS 62 HD2 0.00 0.03 -0.07 -0.04 1.69 1.60 1iyvA12 LYS 62 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.58 1iyvA12 LYS 62 HE2 0.00 -0.00 -0.09 -0.04 2.99 2.85 1iyvA12 LYS 62 HE3 0.00 -0.06 -0.24 -0.04 2.99 2.66 1iyvA12 LEU 63 H 0.00 0.41 0.31 -0.55 8.37 8.54 1iyvA12 LEU 63 HA 0.00 0.12 0.89 -0.75 4.35 4.61 1iyvA12 LEU 63 HB2 0.00 0.01 0.17 -0.04 1.64 1.78 1iyvA12 LEU 63 HB3 0.00 0.05 -0.01 -0.04 1.64 1.64 1iyvA12 LEU 63 HG 0.00 -0.09 -0.16 -0.04 1.64 1.35 1iyvA12 LEU 63 HD13 0.00 0.02 0.05 -0.04 0.93 0.95 1iyvA12 LEU 63 HD23 0.00 0.02 0.07 -0.04 0.89 0.94 1iyvA12 LYS 64 H 0.00 0.17 0.21 -0.55 8.42 8.24 1iyvA12 LYS 64 HA 0.00 0.04 0.90 -0.75 4.32 4.51 1iyvA12 LYS 64 HB2 0.00 -0.00 0.06 -0.04 1.87 1.89 1iyvA12 LYS 64 HB3 0.00 0.04 0.13 -0.04 1.79 1.91 1iyvA12 LYS 64 HG2 0.00 0.14 0.00 -0.04 1.46 1.56 1iyvA12 LYS 64 HG3 0.00 -0.03 0.23 -0.04 1.46 1.62 1iyvA12 LYS 64 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1iyvA12 LYS 64 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1iyvA12 LYS 64 HE2 0.00 -0.01 0.03 -0.04 2.99 2.96 1iyvA12 LYS 64 HE3 0.00 0.05 0.07 -0.04 2.99 3.07 1iyvA12 GLU 65 H 0.00 0.09 0.19 -0.55 8.60 8.34 1iyvA12 GLU 65 HA 0.00 0.06 0.35 -0.75 4.29 3.94 1iyvA12 GLU 65 HB2 0.00 0.11 0.08 -0.04 2.09 2.24 1iyvA12 GLU 65 HB3 0.00 -0.14 0.21 -0.04 1.99 2.01 1iyvA12 GLU 65 HG2 0.00 -0.04 0.07 -0.04 2.34 2.32 1iyvA12 GLU 65 HG3 0.00 0.06 -0.10 -0.04 2.34 2.26 1iyvA12 GLY 66 H 0.00 0.28 0.14 -0.55 8.43 8.30 1iyvA12 GLY 66 HA2 0.00 -0.00 0.35 -0.51 4.01 3.84 1iyvA12 GLY 66 HA3 0.00 0.13 0.63 -0.51 4.01 4.26 1iyvA12 ASP 67 H 0.00 0.35 -0.41 -0.55 8.40 7.79 1iyvA12 ASP 67 HA 0.00 0.04 0.67 -0.75 4.63 4.59 1iyvA12 ASP 67 HB2 0.00 0.04 0.14 -0.04 2.71 2.85 1iyvA12 ASP 67 HB3 0.00 0.07 0.08 -0.04 2.70 2.81 1iyvA12 ALA 68 H 0.00 0.11 0.18 -0.55 8.40 8.14 1iyvA12 ALA 68 HA 0.00 -0.06 0.35 -0.75 4.34 3.88 1iyvA12 ALA 68 HB3 0.00 0.01 -0.00 -0.04 1.41 1.38 1iyvA12 ILE 69 H 0.00 0.31 0.27 -0.55 8.25 8.28 1iyvA12 ILE 69 HA 0.00 0.19 0.88 -0.75 4.18 4.50 1iyvA12 ILE 69 HB 0.00 0.23 0.18 -0.04 1.89 2.26 1iyvA12 ILE 69 HG12 0.00 -0.11 -0.29 -0.04 1.49 1.05 1iyvA12 ILE 69 HG13 0.00 -0.01 -0.26 -0.04 1.21 0.89 1iyvA12 ILE 69 HG23 0.00 -0.03 -0.18 -0.04 0.93 0.68 1iyvA12 ILE 69 HD13 0.00 0.02 -0.10 -0.04 0.88 0.76 1iyvA12 ILE 70 H 0.00 0.38 0.34 -0.55 8.25 8.43 1iyvA12 ILE 70 HA 0.00 0.09 0.66 -0.75 4.18 4.18 1iyvA12 ILE 70 HB 0.00 -0.05 0.12 -0.04 1.89 1.91 1iyvA12 ILE 70 HG12 0.00 0.05 -0.16 -0.04 1.49 1.33 1iyvA12 ILE 70 HG13 0.00 -0.05 -0.05 -0.04 1.21 1.07 1iyvA12 ILE 70 HG23 0.00 -0.03 -0.08 -0.04 0.93 0.78 1iyvA12 ILE 70 HD13 0.00 0.00 -0.29 -0.04 0.88 0.55 1iyvA12 GLU 71 H 0.00 0.26 0.24 -0.55 8.60 8.55 1iyvA12 GLU 71 HA 0.00 0.17 1.11 -0.75 4.29 4.81 1iyvA12 GLU 71 HB2 0.00 -0.14 0.20 -0.04 2.09 2.11 1iyvA12 GLU 71 HB3 0.00 0.14 0.02 -0.04 1.99 2.11 1iyvA12 GLU 71 HG2 0.00 0.03 -0.00 -0.04 2.34 2.33 1iyvA12 GLU 71 HG3 0.00 -0.09 -0.45 -0.04 2.34 1.76 1iyvA12 LEU 72 H 0.00 0.40 0.22 -0.55 8.37 8.44 1iyvA12 LEU 72 HA 0.00 0.15 0.77 -0.75 4.35 4.51 1iyvA12 LEU 72 HB2 0.00 -0.01 -0.10 -0.04 1.64 1.49 1iyvA12 LEU 72 HB3 0.00 0.01 0.01 -0.04 1.64 1.61 1iyvA12 LEU 72 HG 0.00 -0.08 -0.23 -0.04 1.64 1.29 1iyvA12 LEU 72 HD13 0.00 -0.06 -0.31 -0.04 0.93 0.52 1iyvA12 LEU 72 HD23 0.00 -0.02 -0.33 -0.04 0.89 0.50 1iyvA12 GLU 73 H 0.00 0.42 0.14 -0.55 8.60 8.61 1iyvA12 GLU 73 HA 0.00 0.22 1.01 -0.75 4.29 4.77 1iyvA12 GLU 73 HB2 0.00 -0.04 -0.01 -0.04 2.09 1.99 1iyvA12 GLU 73 HB3 0.00 -0.04 0.22 -0.04 1.99 2.12 1iyvA12 GLU 73 HG2 0.00 0.21 -0.04 -0.04 2.34 2.47 1iyvA12 GLU 73 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 1iyvA12 PRO 74 HA 0.00 0.06 0.55 -0.51 4.44 4.54 1iyvA12 PRO 74 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 1iyvA12 PRO 74 HB3 0.00 0.02 -0.00 -0.04 2.02 2.00 1iyvA12 PRO 74 HG2 0.00 0.13 -0.01 -0.04 2.03 2.11 1iyvA12 PRO 74 HG3 0.00 -0.02 -0.06 -0.04 2.03 1.91 1iyvA12 PRO 74 HD2 0.00 0.17 0.22 -0.04 3.68 4.03 1iyvA12 PRO 74 HD3 0.00 0.16 -0.35 -0.04 3.65 3.41 1iyvA12 ALA 75 H 0.00 0.06 0.17 -0.55 8.40 8.08 1iyvA12 ALA 75 HA 0.00 0.16 0.43 -0.75 4.34 4.18 1iyvA12 ALA 75 HB3 0.00 -0.02 0.16 -0.04 1.41 1.51 1iyvA12 ALA 76 H 0.00 0.12 0.11 -0.55 8.40 8.08 1iyvA12 ALA 76 HA 0.00 0.25 0.68 -0.75 4.34 4.52 1iyvA12 ALA 76 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1iyvA12 GLY 77 H 0.00 0.01 -0.59 -0.55 8.43 7.31 1iyvA12 GLY 77 HA2 0.00 0.01 0.32 -0.51 4.01 3.83 1iyvA12 GLY 77 HA3 0.00 -0.04 0.25 -0.51 4.01 3.70 1iyvA12 ALA 78 H 0.00 0.00 -0.49 -0.55 8.40 7.37 1iyvA12 ALA 78 HA 0.00 0.09 0.59 -0.75 4.34 4.27 1iyvA12 ALA 78 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 1iyvA12 ARG 79 H 0.00 0.03 0.03 -0.55 8.46 7.97 1iyvA12 ARG 79 HA 0.00 0.28 0.60 -0.75 4.34 4.46 1iyvA12 ARG 79 HB2 0.00 -0.03 0.06 -0.04 1.90 1.89 1iyvA12 ARG 79 HB3 0.00 -0.00 0.08 -0.04 1.80 1.83 1iyvA12 ARG 79 HG2 0.00 0.07 0.04 -0.04 1.67 1.74 1iyvA12 ARG 79 HG3 0.00 -0.01 -0.02 -0.04 1.67 1.61 1iyvA12 ARG 79 HD2 0.00 0.01 0.03 -0.04 3.22 3.21 1iyvA12 ARG 79 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18