============================================================================= 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 ============================================================================= 1d1rA12 LYS 29 HA 0.00 -0.07 0.16 -0.75 4.32 3.66 1d1rA12 LYS 29 HB2 0.00 -0.01 0.09 -0.04 1.87 1.91 1d1rA12 LYS 29 HB3 0.00 -0.00 0.09 -0.04 1.79 1.83 1d1rA12 LYS 29 HG2 0.00 -0.00 0.03 -0.04 1.46 1.44 1d1rA12 LYS 29 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 1d1rA12 LYS 29 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1d1rA12 LYS 29 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1d1rA12 LYS 29 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1d1rA12 LYS 29 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1d1rA12 GLY 30 H 0.00 0.14 0.07 -0.55 8.43 8.09 1d1rA12 GLY 30 HA2 0.00 -0.05 0.32 -0.51 4.01 3.78 1d1rA12 GLY 30 HA3 0.00 0.16 0.52 -0.51 4.01 4.18 1d1rA12 ASP 31 H 0.00 0.11 0.11 -0.55 8.40 8.07 1d1rA12 ASP 31 HA 0.00 -0.00 0.46 -0.75 4.63 4.34 1d1rA12 ASP 31 HB2 0.00 0.08 0.11 -0.04 2.71 2.86 1d1rA12 ASP 31 HB3 0.00 -0.02 0.17 -0.04 2.70 2.81 1d1rA12 GLY 32 H 0.00 0.10 0.41 -0.55 8.43 8.39 1d1rA12 GLY 32 HA2 0.00 0.04 0.44 -0.51 4.01 3.98 1d1rA12 GLY 32 HA3 0.00 -0.02 0.42 -0.51 4.01 3.91 1d1rA12 VAL 33 H 0.00 0.18 0.18 -0.55 8.24 8.05 1d1rA12 VAL 33 HA 0.00 0.32 0.90 -0.75 4.13 4.60 1d1rA12 VAL 33 HB 0.00 -0.04 -0.04 -0.04 2.12 2.00 1d1rA12 VAL 33 HG13 0.00 0.08 -0.17 -0.04 0.97 0.83 1d1rA12 VAL 33 HG23 0.00 -0.02 0.14 -0.04 0.95 1.03 1d1rA12 VAL 34 H 0.00 0.29 0.12 -0.55 8.24 8.10 1d1rA12 VAL 34 HA 0.00 0.17 0.51 -0.75 4.13 4.06 1d1rA12 VAL 34 HB 0.00 0.00 -0.05 -0.04 2.12 2.03 1d1rA12 VAL 34 HG13 0.00 -0.03 -0.13 -0.04 0.97 0.77 1d1rA12 VAL 34 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.77 1d1rA12 ARG 35 H 0.00 0.29 0.19 -0.55 8.46 8.39 1d1rA12 ARG 35 HA 0.00 0.01 0.92 -0.75 4.34 4.52 1d1rA12 ARG 35 HB2 0.00 -0.01 0.19 -0.04 1.90 2.04 1d1rA12 ARG 35 HB3 0.00 0.11 0.00 -0.04 1.80 1.87 1d1rA12 ARG 35 HG2 0.00 -0.07 -0.08 -0.04 1.67 1.47 1d1rA12 ARG 35 HG3 0.00 0.06 -0.43 -0.04 1.67 1.26 1d1rA12 ARG 35 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1d1rA12 ARG 35 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.14 1d1rA12 ILE 36 H 0.00 0.16 -0.02 -0.55 8.25 7.84 1d1rA12 ILE 36 HA 0.00 0.33 1.04 -0.75 4.18 4.79 1d1rA12 ILE 36 HB 0.00 -0.04 0.04 -0.04 1.89 1.84 1d1rA12 ILE 36 HG12 0.00 0.01 -0.17 -0.04 1.49 1.28 1d1rA12 ILE 36 HG13 0.00 -0.06 -0.64 -0.04 1.21 0.47 1d1rA12 ILE 36 HG23 0.00 0.00 -0.12 -0.04 0.93 0.77 1d1rA12 ILE 36 HD13 0.00 0.00 -0.19 -0.04 0.88 0.66 1d1rA12 GLN 37 H 0.00 0.41 0.26 -0.55 8.47 8.59 1d1rA12 GLN 37 HA 0.00 0.05 0.68 -0.75 4.36 4.33 1d1rA12 GLN 37 HB2 0.00 0.01 0.21 -0.04 2.15 2.33 1d1rA12 GLN 37 HB3 0.00 0.29 -0.12 -0.04 2.02 2.15 1d1rA12 GLN 37 HG2 0.00 -0.02 -0.19 -0.04 2.40 2.15 1d1rA12 GLN 37 HG3 0.00 -0.10 -0.15 -0.04 2.39 2.10 1d1rA12 GLN 37 HE21 0.00 -0.07 -0.12 -0.04 6.97 6.74 1d1rA12 GLN 37 HE22 0.00 -0.02 -0.07 -0.04 7.69 7.56 1d1rA12 ARG 38 H 0.00 0.20 0.24 -0.55 8.46 8.34 1d1rA12 ARG 38 HA 0.00 0.37 1.15 -0.75 4.34 5.11 1d1rA12 ARG 38 HB2 0.00 -0.10 0.10 -0.04 1.90 1.86 1d1rA12 ARG 38 HB3 0.00 -0.02 0.05 -0.04 1.80 1.79 1d1rA12 ARG 38 HG2 0.00 -0.03 0.13 -0.04 1.67 1.72 1d1rA12 ARG 38 HG3 0.00 0.07 0.27 -0.04 1.67 1.97 1d1rA12 ARG 38 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1d1rA12 ARG 38 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 1d1rA12 GLN 39 H 0.00 0.32 0.18 -0.55 8.47 8.42 1d1rA12 GLN 39 HA 0.00 0.25 0.94 -0.75 4.36 4.80 1d1rA12 GLN 39 HB2 0.00 -0.03 -0.02 -0.04 2.15 2.06 1d1rA12 GLN 39 HB3 0.00 -0.03 0.22 -0.04 2.02 2.17 1d1rA12 GLN 39 HG2 0.00 0.06 0.08 -0.04 2.40 2.50 1d1rA12 GLN 39 HG3 0.00 0.01 -0.04 -0.04 2.39 2.32 1d1rA12 GLN 39 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 1d1rA12 GLN 39 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 1d1rA12 THR 40 H 0.00 0.12 -0.09 -0.55 8.28 7.76 1d1rA12 THR 40 HA 0.00 0.06 0.56 -0.75 4.39 4.26 1d1rA12 THR 40 HB 0.00 -0.13 0.25 -0.04 4.32 4.40 1d1rA12 THR 40 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.13 1d1rA12 SER 41 H 0.00 0.18 0.16 -0.55 8.46 8.25 1d1rA12 SER 41 HA 0.00 0.01 0.41 -0.75 4.49 4.16 1d1rA12 SER 41 HB2 0.00 0.09 -0.52 -0.04 3.95 3.49 1d1rA12 SER 41 HB3 0.00 -0.02 -0.09 -0.04 3.93 3.79 1d1rA12 GLY 42 H 0.00 0.17 0.02 -0.55 8.43 8.07 1d1rA12 GLY 42 HA2 0.00 0.02 0.38 -0.51 4.01 3.90 1d1rA12 GLY 42 HA3 0.00 0.23 0.92 -0.51 4.01 4.64 1d1rA12 ARG 43 H 0.00 0.24 -0.17 -0.55 8.46 7.98 1d1rA12 ARG 43 HA 0.00 0.08 0.47 -0.75 4.34 4.13 1d1rA12 ARG 43 HB2 0.00 0.03 -0.45 -0.04 1.90 1.44 1d1rA12 ARG 43 HB3 0.00 0.01 -0.19 -0.04 1.80 1.58 1d1rA12 ARG 43 HG2 0.00 -0.06 0.12 -0.04 1.67 1.69 1d1rA12 ARG 43 HG3 0.00 0.07 0.18 -0.04 1.67 1.88 1d1rA12 ARG 43 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 1d1rA12 ARG 43 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 1d1rA12 LYS 44 H 0.00 0.16 0.12 -0.55 8.42 8.15 1d1rA12 LYS 44 HA 0.00 0.08 0.64 -0.75 4.32 4.28 1d1rA12 LYS 44 HB2 0.00 -0.02 0.13 -0.04 1.87 1.94 1d1rA12 LYS 44 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 1d1rA12 LYS 44 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 1d1rA12 LYS 44 HG3 0.00 -0.00 0.02 -0.04 1.46 1.43 1d1rA12 LYS 44 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1d1rA12 LYS 44 HD3 0.00 0.01 -0.02 -0.04 1.68 1.64 1d1rA12 LYS 44 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1d1rA12 LYS 44 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1d1rA12 GLY 45 H 0.00 0.20 0.16 -0.55 8.43 8.25 1d1rA12 GLY 45 HA2 0.00 0.03 0.37 -0.51 4.01 3.90 1d1rA12 GLY 45 HA3 0.00 0.09 0.39 -0.51 4.01 3.98 1d1rA12 LYS 46 H 0.00 0.19 0.15 -0.55 8.42 8.20 1d1rA12 LYS 46 HA 0.00 0.24 0.91 -0.75 4.32 4.71 1d1rA12 LYS 46 HB2 0.00 -0.05 0.10 -0.04 1.87 1.88 1d1rA12 LYS 46 HB3 0.00 0.08 -0.03 -0.04 1.79 1.80 1d1rA12 LYS 46 HG2 0.00 -0.05 -0.06 -0.04 1.46 1.31 1d1rA12 LYS 46 HG3 0.00 -0.01 -0.08 -0.04 1.46 1.33 1d1rA12 LYS 46 HD2 0.00 0.03 -0.05 -0.04 1.69 1.62 1d1rA12 LYS 46 HD3 0.00 0.02 -0.06 -0.04 1.68 1.60 1d1rA12 LYS 46 HE2 0.00 -0.05 -0.11 -0.04 2.99 2.79 1d1rA12 LYS 46 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 1d1rA12 GLY 47 H 0.00 0.26 0.17 -0.55 8.43 8.31 1d1rA12 GLY 47 HA2 0.00 0.02 0.51 -0.51 4.01 4.03 1d1rA12 GLY 47 HA3 0.00 0.07 0.30 -0.51 4.01 3.87 1d1rA12 VAL 48 H 0.00 0.13 0.12 -0.55 8.24 7.94 1d1rA12 VAL 48 HA 0.00 0.12 0.97 -0.75 4.13 4.46 1d1rA12 VAL 48 HB 0.00 0.06 -0.08 -0.04 2.12 2.07 1d1rA12 VAL 48 HG13 0.00 0.02 -0.14 -0.04 0.97 0.81 1d1rA12 VAL 48 HG23 0.00 -0.03 -0.07 -0.04 0.95 0.82 1d1rA12 CYS 49 H 0.00 0.24 0.04 -0.55 8.50 8.23 1d1rA12 CYS 49 HA 0.00 0.28 1.11 -0.75 4.58 5.22 1d1rA12 CYS 49 HB2 0.00 0.06 -0.01 -0.04 2.97 2.98 1d1rA12 CYS 49 HB3 0.00 0.06 0.13 -0.04 2.97 3.11 1d1rA12 LEU 50 H 0.00 0.38 0.29 -0.55 8.37 8.49 1d1rA12 LEU 50 HA 0.00 0.19 1.04 -0.75 4.35 4.82 1d1rA12 LEU 50 HB2 0.00 -0.04 0.08 -0.04 1.64 1.64 1d1rA12 LEU 50 HB3 0.00 0.02 -0.03 -0.04 1.64 1.59 1d1rA12 LEU 50 HG 0.00 0.14 0.15 -0.04 1.64 1.89 1d1rA12 LEU 50 HD13 0.00 -0.03 -0.17 -0.04 0.93 0.68 1d1rA12 LEU 50 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1d1rA12 ILE 51 H 0.00 0.55 0.25 -0.55 8.25 8.50 1d1rA12 ILE 51 HA 0.00 0.41 1.07 -0.75 4.18 4.91 1d1rA12 ILE 51 HB 0.00 -0.10 0.06 -0.04 1.89 1.81 1d1rA12 ILE 51 HG12 0.00 -0.01 -0.13 -0.04 1.49 1.31 1d1rA12 ILE 51 HG13 0.00 0.05 -0.73 -0.04 1.21 0.49 1d1rA12 ILE 51 HG23 0.00 -0.02 -0.17 -0.04 0.93 0.71 1d1rA12 ILE 51 HD13 0.00 -0.02 -0.16 -0.04 0.88 0.66 1d1rA12 THR 52 H 0.00 0.37 0.32 -0.55 8.28 8.42 1d1rA12 THR 52 HA 0.00 0.37 0.89 -0.75 4.39 4.90 1d1rA12 THR 52 HB 0.00 0.01 -0.02 -0.04 4.32 4.26 1d1rA12 THR 52 HG23 0.00 -0.04 0.09 -0.04 1.22 1.23 1d1rA12 GLY 53 H 0.00 0.20 0.22 -0.55 8.43 8.30 1d1rA12 GLY 53 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 1d1rA12 GLY 53 HA3 0.00 0.24 0.79 -0.51 4.01 4.53 1d1rA12 VAL 54 H 0.00 0.02 -0.06 -0.55 8.24 7.66 1d1rA12 VAL 54 HA 0.00 0.07 0.37 -0.75 4.13 3.81 1d1rA12 VAL 54 HB 0.00 -0.05 0.13 -0.04 2.12 2.16 1d1rA12 VAL 54 HG13 0.00 0.01 -0.18 -0.04 0.97 0.75 1d1rA12 VAL 54 HG23 0.00 0.03 -0.12 -0.04 0.95 0.81 1d1rA12 ASP 55 H 0.00 0.15 0.12 -0.55 8.40 8.13 1d1rA12 ASP 55 HA 0.00 0.14 0.68 -0.75 4.63 4.70 1d1rA12 ASP 55 HB2 0.00 0.04 0.06 -0.04 2.71 2.77 1d1rA12 ASP 55 HB3 0.00 -0.02 0.24 -0.04 2.70 2.87 1d1rA12 LEU 56 H 0.00 0.33 -0.03 -0.55 8.37 8.13 1d1rA12 LEU 56 HA 0.00 0.23 0.69 -0.75 4.35 4.51 1d1rA12 LEU 56 HB2 0.00 -0.04 -0.25 -0.04 1.64 1.30 1d1rA12 LEU 56 HB3 0.00 -0.12 0.06 -0.04 1.64 1.55 1d1rA12 LEU 56 HG 0.00 0.18 0.15 -0.04 1.64 1.92 1d1rA12 LEU 56 HD13 0.00 0.01 -0.21 -0.04 0.93 0.69 1d1rA12 LEU 56 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1d1rA12 ASP 57 H 0.00 0.12 0.13 -0.55 8.40 8.10 1d1rA12 ASP 57 HA 0.00 0.17 0.49 -0.75 4.63 4.54 1d1rA12 ASP 57 HB2 0.00 0.03 0.18 -0.04 2.71 2.87 1d1rA12 ASP 57 HB3 0.00 -0.17 0.05 -0.04 2.70 2.54 1d1rA12 ASP 58 H 0.00 0.22 0.19 -0.55 8.40 8.26 1d1rA12 ASP 58 HA 0.00 0.10 0.38 -0.75 4.63 4.36 1d1rA12 ASP 58 HB2 0.00 -0.02 0.19 -0.04 2.71 2.84 1d1rA12 ASP 58 HB3 0.00 0.03 0.00 -0.04 2.70 2.69 1d1rA12 ALA 59 H 0.00 0.10 -0.16 -0.55 8.40 7.80 1d1rA12 ALA 59 HA 0.00 0.08 0.37 -0.75 4.34 4.04 1d1rA12 ALA 59 HB3 0.00 0.04 0.02 -0.04 1.41 1.42 1d1rA12 GLU 60 H 0.00 0.06 -0.34 -0.55 8.60 7.77 1d1rA12 GLU 60 HA 0.00 0.04 0.32 -0.75 4.29 3.90 1d1rA12 GLU 60 HB2 0.00 0.19 0.08 -0.04 2.09 2.32 1d1rA12 GLU 60 HB3 0.00 0.01 -0.04 -0.04 1.99 1.93 1d1rA12 GLU 60 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 1d1rA12 GLU 60 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 1d1rA12 LEU 61 H 0.00 0.42 -0.55 -0.55 8.37 7.70 1d1rA12 LEU 61 HA 0.00 0.00 0.34 -0.75 4.35 3.94 1d1rA12 LEU 61 HB2 0.00 0.32 0.22 -0.04 1.64 2.15 1d1rA12 LEU 61 HB3 0.00 -0.15 0.00 -0.04 1.64 1.45 1d1rA12 LEU 61 HG 0.00 0.16 -0.04 -0.04 1.64 1.72 1d1rA12 LEU 61 HD13 0.00 -0.04 0.01 -0.04 0.93 0.86 1d1rA12 LEU 61 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1d1rA12 THR 62 H 0.00 0.36 -0.04 -0.55 8.28 8.06 1d1rA12 THR 62 HA 0.00 -0.03 0.39 -0.75 4.39 4.00 1d1rA12 THR 62 HB 0.00 -0.03 0.12 -0.04 4.32 4.36 1d1rA12 THR 62 HG23 0.00 0.01 0.02 -0.04 1.22 1.20 1d1rA12 LYS 63 H 0.00 0.29 -0.79 -0.55 8.42 7.37 1d1rA12 LYS 63 HA 0.00 0.06 0.46 -0.75 4.32 4.09 1d1rA12 LYS 63 HB2 0.00 0.01 0.14 -0.04 1.87 1.97 1d1rA12 LYS 63 HB3 0.00 -0.02 0.13 -0.04 1.79 1.85 1d1rA12 LYS 63 HG2 0.00 0.01 -0.05 -0.04 1.46 1.38 1d1rA12 LYS 63 HG3 0.00 0.00 -0.01 -0.04 1.46 1.41 1d1rA12 LYS 63 HD2 0.00 -0.05 -0.13 -0.04 1.69 1.47 1d1rA12 LYS 63 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1d1rA12 LYS 63 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 1d1rA12 LYS 63 HE3 0.00 -0.02 -0.08 -0.04 2.99 2.85 1d1rA12 LEU 64 H 0.00 0.50 0.13 -0.55 8.37 8.45 1d1rA12 LEU 64 HA 0.00 0.03 0.34 -0.75 4.35 3.97 1d1rA12 LEU 64 HB2 0.00 0.08 0.13 -0.04 1.64 1.81 1d1rA12 LEU 64 HB3 0.00 -0.00 -0.08 -0.04 1.64 1.51 1d1rA12 LEU 64 HG 0.00 -0.00 -0.03 -0.04 1.64 1.57 1d1rA12 LEU 64 HD13 0.00 -0.00 0.02 -0.04 0.93 0.90 1d1rA12 LEU 64 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 1d1rA12 ALA 65 H 0.00 0.43 -0.52 -0.55 8.40 7.76 1d1rA12 ALA 65 HA 0.00 -0.00 0.34 -0.75 4.34 3.93 1d1rA12 ALA 65 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 1d1rA12 ALA 66 H 0.00 0.53 -0.07 -0.55 8.40 8.32 1d1rA12 ALA 66 HA 0.00 -0.04 0.35 -0.75 4.34 3.90 1d1rA12 ALA 66 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 1d1rA12 GLU 67 H 0.00 0.36 -0.78 -0.55 8.60 7.63 1d1rA12 GLU 67 HA 0.00 0.03 0.43 -0.75 4.29 4.00 1d1rA12 GLU 67 HB2 0.00 0.04 0.07 -0.04 2.09 2.16 1d1rA12 GLU 67 HB3 0.00 0.03 0.17 -0.04 1.99 2.15 1d1rA12 GLU 67 HG2 0.00 -0.02 -0.09 -0.04 2.34 2.19 1d1rA12 GLU 67 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 1d1rA12 LEU 68 H 0.00 0.55 0.11 -0.55 8.37 8.49 1d1rA12 LEU 68 HA 0.00 0.02 0.42 -0.75 4.35 4.04 1d1rA12 LEU 68 HB2 0.00 0.08 0.11 -0.04 1.64 1.79 1d1rA12 LEU 68 HB3 0.00 -0.03 0.05 -0.04 1.64 1.62 1d1rA12 LEU 68 HG 0.00 -0.02 -0.01 -0.04 1.64 1.57 1d1rA12 LEU 68 HD13 0.00 0.04 -0.03 -0.04 0.93 0.90 1d1rA12 LEU 68 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1d1rA12 LYS 69 H 0.00 0.35 -0.76 -0.55 8.42 7.46 1d1rA12 LYS 69 HA 0.00 0.10 0.49 -0.75 4.32 4.16 1d1rA12 LYS 69 HB2 0.00 0.09 -0.01 -0.04 1.87 1.90 1d1rA12 LYS 69 HB3 0.00 0.12 0.05 -0.04 1.79 1.93 1d1rA12 LYS 69 HG2 0.00 -0.06 0.00 -0.04 1.46 1.36 1d1rA12 LYS 69 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.40 1d1rA12 LYS 69 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 1d1rA12 LYS 69 HD3 0.00 0.02 -0.08 -0.04 1.68 1.58 1d1rA12 LYS 69 HE2 0.00 -0.05 -0.16 -0.04 2.99 2.74 1d1rA12 LYS 69 HE3 0.00 -0.05 -0.12 -0.04 2.99 2.78 1d1rA12 LYS 70 H 0.00 0.51 -0.16 -0.55 8.42 8.22 1d1rA12 LYS 70 HA 0.00 0.03 0.47 -0.75 4.32 4.07 1d1rA12 LYS 70 HB2 0.00 0.12 0.18 -0.04 1.87 2.13 1d1rA12 LYS 70 HB3 0.00 0.03 -0.00 -0.04 1.79 1.78 1d1rA12 LYS 70 HG2 0.00 -0.01 0.08 -0.04 1.46 1.49 1d1rA12 LYS 70 HG3 0.00 -0.02 0.07 -0.04 1.46 1.47 1d1rA12 LYS 70 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 1d1rA12 LYS 70 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1d1rA12 LYS 70 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1d1rA12 LYS 70 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1d1rA12 LYS 71 H 0.00 0.21 -0.57 -0.55 8.42 7.50 1d1rA12 LYS 71 HA 0.00 0.04 0.37 -0.75 4.32 3.98 1d1rA12 LYS 71 HB2 0.00 0.26 0.12 -0.04 1.87 2.20 1d1rA12 LYS 71 HB3 0.00 -0.06 0.01 -0.04 1.79 1.70 1d1rA12 LYS 71 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 1d1rA12 LYS 71 HG3 0.00 0.10 0.04 -0.04 1.46 1.56 1d1rA12 LYS 71 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1d1rA12 LYS 71 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.58 1d1rA12 LYS 71 HE2 0.00 0.02 -0.07 -0.04 2.99 2.91 1d1rA12 LYS 71 HE3 0.00 -0.03 -0.10 -0.04 2.99 2.82 1d1rA12 CYS 72 H 0.00 0.27 -0.40 -0.55 8.50 7.82 1d1rA12 CYS 72 HA 0.00 0.11 0.63 -0.75 4.58 4.56 1d1rA12 CYS 72 HB2 0.00 0.09 0.04 -0.04 2.97 3.05 1d1rA12 CYS 72 HB3 0.00 -0.03 -0.02 -0.04 2.97 2.88 1d1rA12 GLY 73 H 0.00 0.25 -0.18 -0.55 8.43 7.95 1d1rA12 GLY 73 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 1d1rA12 GLY 73 HA3 0.00 0.14 0.62 -0.51 4.01 4.26 1d1rA12 CYS 74 H 0.00 0.08 -0.73 -0.55 8.50 7.30 1d1rA12 CYS 74 HA 0.00 -0.03 0.37 -0.75 4.58 4.17 1d1rA12 CYS 74 HB2 0.00 0.28 0.08 -0.04 2.97 3.29 1d1rA12 CYS 74 HB3 0.00 -0.02 -0.04 -0.04 2.97 2.86 1d1rA12 GLY 75 H 0.00 0.16 0.08 -0.55 8.43 8.13 1d1rA12 GLY 75 HA2 0.00 0.00 0.38 -0.51 4.01 3.88 1d1rA12 GLY 75 HA3 0.00 0.16 0.69 -0.51 4.01 4.36 1d1rA12 GLY 76 H 0.00 0.26 0.26 -0.55 8.43 8.40 1d1rA12 GLY 76 HA2 0.00 0.09 0.37 -0.51 4.01 3.95 1d1rA12 GLY 76 HA3 0.00 0.08 0.55 -0.51 4.01 4.13 1d1rA12 ALA 77 H 0.00 0.11 0.04 -0.55 8.40 8.01 1d1rA12 ALA 77 HA 0.00 0.02 0.48 -0.75 4.34 4.09 1d1rA12 ALA 77 HB3 0.00 0.03 -0.02 -0.04 1.41 1.38 1d1rA12 VAL 78 H 0.00 0.19 0.17 -0.55 8.24 8.05 1d1rA12 VAL 78 HA 0.00 0.28 0.97 -0.75 4.13 4.62 1d1rA12 VAL 78 HB 0.00 0.00 -0.08 -0.04 2.12 2.00 1d1rA12 VAL 78 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 1d1rA12 VAL 78 HG23 0.00 -0.05 -0.15 -0.04 0.95 0.71 1d1rA12 LYS 79 H 0.00 0.16 -0.13 -0.55 8.42 7.90 1d1rA12 LYS 79 HA 0.00 0.12 0.70 -0.75 4.32 4.39 1d1rA12 LYS 79 HB2 0.00 0.14 -0.10 -0.04 1.87 1.86 1d1rA12 LYS 79 HB3 0.00 -0.01 0.21 -0.04 1.79 1.95 1d1rA12 LYS 79 HG2 0.00 0.05 0.18 -0.04 1.46 1.65 1d1rA12 LYS 79 HG3 0.00 0.01 -0.05 -0.04 1.46 1.38 1d1rA12 LYS 79 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1d1rA12 LYS 79 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 1d1rA12 LYS 79 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 1d1rA12 LYS 79 HE3 0.00 -0.00 0.01 -0.04 2.99 2.95 1d1rA12 ASP 80 H 0.00 0.16 0.00 -0.55 8.40 8.01 1d1rA12 ASP 80 HA 0.00 0.01 0.38 -0.75 4.63 4.26 1d1rA12 ASP 80 HB2 0.00 -0.01 -0.02 -0.04 2.71 2.64 1d1rA12 ASP 80 HB3 0.00 0.20 0.07 -0.04 2.70 2.93 1d1rA12 GLY 81 H 0.00 0.05 -0.06 -0.55 8.43 7.88 1d1rA12 GLY 81 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 1d1rA12 GLY 81 HA3 0.00 0.16 0.61 -0.51 4.01 4.28 1d1rA12 VAL 82 H 0.00 0.16 -1.15 -0.55 8.24 6.70 1d1rA12 VAL 82 HA 0.00 0.22 0.86 -0.75 4.13 4.45 1d1rA12 VAL 82 HB 0.00 -0.05 0.24 -0.04 2.12 2.27 1d1rA12 VAL 82 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 1d1rA12 VAL 82 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 1d1rA12 ILE 83 H 0.00 0.69 0.26 -0.55 8.25 8.65 1d1rA12 ILE 83 HA 0.00 0.29 1.03 -0.75 4.18 4.74 1d1rA12 ILE 83 HB 0.00 0.01 0.10 -0.04 1.89 1.96 1d1rA12 ILE 83 HG12 0.00 -0.08 -0.12 -0.04 1.49 1.25 1d1rA12 ILE 83 HG13 0.00 -0.01 -0.25 -0.04 1.21 0.91 1d1rA12 ILE 83 HG23 0.00 0.00 -0.06 -0.04 0.93 0.83 1d1rA12 ILE 83 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.73 1d1rA12 GLU 84 H 0.00 0.38 0.22 -0.55 8.60 8.65 1d1rA12 GLU 84 HA 0.00 0.17 0.86 -0.75 4.29 4.57 1d1rA12 GLU 84 HB2 0.00 0.05 -0.17 -0.04 2.09 1.93 1d1rA12 GLU 84 HB3 0.00 -0.00 0.07 -0.04 1.99 2.02 1d1rA12 GLU 84 HG2 0.00 -0.06 -0.18 -0.04 2.34 2.06 1d1rA12 GLU 84 HG3 0.00 0.04 -0.15 -0.04 2.34 2.19 1d1rA12 ILE 85 H 0.00 0.57 0.22 -0.55 8.25 8.49 1d1rA12 ILE 85 HA 0.00 0.11 0.97 -0.75 4.18 4.50 1d1rA12 ILE 85 HB 0.00 -0.03 0.07 -0.04 1.89 1.89 1d1rA12 ILE 85 HG12 0.00 0.04 -0.03 -0.04 1.49 1.46 1d1rA12 ILE 85 HG13 0.00 -0.16 -0.37 -0.04 1.21 0.64 1d1rA12 ILE 85 HG23 0.00 0.05 -0.11 -0.04 0.93 0.83 1d1rA12 ILE 85 HD13 0.00 0.03 -0.14 -0.04 0.88 0.73 1d1rA12 GLN 86 H 0.00 0.13 0.12 -0.55 8.47 8.17 1d1rA12 GLN 86 HA 0.00 -0.11 0.58 -0.75 4.36 4.07 1d1rA12 GLN 86 HB2 0.00 0.00 0.16 -0.04 2.15 2.27 1d1rA12 GLN 86 HB3 0.00 0.04 0.01 -0.04 2.02 2.03 1d1rA12 GLN 86 HG2 0.00 0.04 0.24 -0.04 2.40 2.64 1d1rA12 GLN 86 HG3 0.00 -0.06 0.11 -0.04 2.39 2.40 1d1rA12 GLN 86 HE21 0.00 -0.04 -0.00 -0.04 6.97 6.89 1d1rA12 GLN 86 HE22 0.00 0.01 0.01 -0.04 7.69 7.68 1d1rA12 GLY 87 H 0.00 0.20 0.13 -0.55 8.43 8.21 1d1rA12 GLY 87 HA2 0.00 -0.00 0.32 -0.51 4.01 3.82 1d1rA12 GLY 87 HA3 0.00 0.22 0.67 -0.51 4.01 4.39 1d1rA12 ASP 88 H 0.00 0.22 0.02 -0.55 8.40 8.09 1d1rA12 ASP 88 HA 0.00 0.21 0.82 -0.75 4.63 4.91 1d1rA12 ASP 88 HB2 0.00 0.02 0.09 -0.04 2.71 2.78 1d1rA12 ASP 88 HB3 0.00 0.02 0.25 -0.04 2.70 2.92 1d1rA12 LYS 89 H 0.00 0.29 -0.45 -0.55 8.42 7.70 1d1rA12 LYS 89 HA 0.00 0.24 0.89 -0.75 4.32 4.70 1d1rA12 LYS 89 HB2 0.00 0.04 -0.03 -0.04 1.87 1.84 1d1rA12 LYS 89 HB3 0.00 -0.06 0.18 -0.04 1.79 1.87 1d1rA12 LYS 89 HG2 0.00 -0.04 0.07 -0.04 1.46 1.46 1d1rA12 LYS 89 HG3 0.00 0.05 -0.12 -0.04 1.46 1.36 1d1rA12 LYS 89 HD2 0.00 0.05 -0.03 -0.04 1.69 1.67 1d1rA12 LYS 89 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1d1rA12 LYS 89 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 1d1rA12 LYS 89 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1d1rA12 ARG 90 H 0.00 0.23 -0.27 -0.55 8.46 7.87 1d1rA12 ARG 90 HA 0.00 0.07 0.29 -0.75 4.34 3.95 1d1rA12 ARG 90 HB2 0.00 0.17 0.04 -0.04 1.90 2.07 1d1rA12 ARG 90 HB3 0.00 0.01 0.01 -0.04 1.80 1.78 1d1rA12 ARG 90 HG2 0.00 -0.06 -0.01 -0.04 1.67 1.56 1d1rA12 ARG 90 HG3 0.00 0.03 -0.17 -0.04 1.67 1.48 1d1rA12 ARG 90 HD2 0.00 0.11 0.02 -0.04 3.22 3.31 1d1rA12 ARG 90 HD3 0.00 -0.05 0.05 -0.04 3.22 3.18 1d1rA12 ASP 91 H 0.00 0.07 -0.46 -0.55 8.40 7.47 1d1rA12 ASP 91 HA 0.00 0.09 0.36 -0.75 4.63 4.33 1d1rA12 ASP 91 HB2 0.00 0.01 0.07 -0.04 2.71 2.74 1d1rA12 ASP 91 HB3 0.00 0.02 -0.01 -0.04 2.70 2.66 1d1rA12 LEU 92 H 0.00 0.19 -0.19 -0.55 8.37 7.82 1d1rA12 LEU 92 HA 0.00 0.08 0.48 -0.75 4.35 4.16 1d1rA12 LEU 92 HB2 0.00 -0.01 0.07 -0.04 1.64 1.67 1d1rA12 LEU 92 HB3 0.00 0.08 0.08 -0.04 1.64 1.77 1d1rA12 LEU 92 HG 0.00 -0.05 0.05 -0.04 1.64 1.60 1d1rA12 LEU 92 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1d1rA12 LEU 92 HD23 0.00 0.00 -0.23 -0.04 0.89 0.62 1d1rA12 LEU 93 H 0.00 0.38 -0.22 -0.55 8.37 7.98 1d1rA12 LEU 93 HA 0.00 0.01 0.33 -0.75 4.35 3.93 1d1rA12 LEU 93 HB2 0.00 0.00 0.12 -0.04 1.64 1.72 1d1rA12 LEU 93 HB3 0.00 0.02 -0.09 -0.04 1.64 1.52 1d1rA12 LEU 93 HG 0.00 0.01 -0.11 -0.04 1.64 1.49 1d1rA12 LEU 93 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1d1rA12 LEU 93 HD23 0.00 0.04 -0.12 -0.04 0.89 0.77 1d1rA12 LYS 94 H 0.00 0.49 -0.37 -0.55 8.42 7.99 1d1rA12 LYS 94 HA 0.00 -0.01 0.34 -0.75 4.32 3.89 1d1rA12 LYS 94 HB2 0.00 0.09 0.15 -0.04 1.87 2.07 1d1rA12 LYS 94 HB3 0.00 0.05 0.08 -0.04 1.79 1.88 1d1rA12 LYS 94 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.38 1d1rA12 LYS 94 HG3 0.00 -0.06 0.03 -0.04 1.46 1.39 1d1rA12 LYS 94 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 1d1rA12 LYS 94 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 1d1rA12 LYS 94 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1d1rA12 LYS 94 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1d1rA12 SER 95 H 0.00 0.29 -0.21 -0.55 8.46 7.99 1d1rA12 SER 95 HA 0.00 0.04 0.41 -0.75 4.49 4.18 1d1rA12 SER 95 HB2 0.00 -0.00 0.12 -0.04 3.95 4.03 1d1rA12 SER 95 HB3 0.00 0.07 0.02 -0.04 3.93 3.99 1d1rA12 LEU 96 H 0.00 0.40 -0.35 -0.55 8.37 7.87 1d1rA12 LEU 96 HA 0.00 0.02 0.37 -0.75 4.35 3.98 1d1rA12 LEU 96 HB2 0.00 -0.02 0.05 -0.04 1.64 1.63 1d1rA12 LEU 96 HB3 0.00 0.19 0.22 -0.04 1.64 2.01 1d1rA12 LEU 96 HG 0.00 -0.02 -0.06 -0.04 1.64 1.52 1d1rA12 LEU 96 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1d1rA12 LEU 96 HD23 0.00 -0.01 -0.21 -0.04 0.89 0.62 1d1rA12 LEU 97 H 0.00 0.55 -0.09 -0.55 8.37 8.28 1d1rA12 LEU 97 HA 0.00 0.02 0.46 -0.75 4.35 4.07 1d1rA12 LEU 97 HB2 0.00 0.03 0.04 -0.04 1.64 1.67 1d1rA12 LEU 97 HB3 0.00 0.10 -0.11 -0.04 1.64 1.59 1d1rA12 LEU 97 HG 0.00 -0.06 0.01 -0.04 1.64 1.55 1d1rA12 LEU 97 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 1d1rA12 LEU 97 HD23 0.00 -0.00 -0.27 -0.04 0.89 0.58 1d1rA12 GLU 98 H 0.00 0.44 -0.26 -0.55 8.60 8.23 1d1rA12 GLU 98 HA 0.00 0.08 0.47 -0.75 4.29 4.09 1d1rA12 GLU 98 HB2 0.00 0.03 0.10 -0.04 2.09 2.18 1d1rA12 GLU 98 HB3 0.00 0.02 0.11 -0.04 1.99 2.08 1d1rA12 GLU 98 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 1d1rA12 GLU 98 HG3 0.00 -0.00 0.10 -0.04 2.34 2.40 1d1rA12 ALA 99 H 0.00 0.34 -0.66 -0.55 8.40 7.53 1d1rA12 ALA 99 HA 0.00 0.01 0.40 -0.75 4.34 4.00 1d1rA12 ALA 99 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 1d1rA12 LYS 100 H 0.00 0.26 -0.31 -0.55 8.42 7.82 1d1rA12 LYS 100 HA 0.00 0.14 0.70 -0.75 4.32 4.41 1d1rA12 LYS 100 HB2 0.00 0.04 0.11 -0.04 1.87 1.98 1d1rA12 LYS 100 HB3 0.00 -0.04 0.04 -0.04 1.79 1.75 1d1rA12 LYS 100 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 1d1rA12 LYS 100 HG3 0.00 0.01 -0.13 -0.04 1.46 1.30 1d1rA12 LYS 100 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 1d1rA12 LYS 100 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 1d1rA12 LYS 100 HE2 0.00 0.04 -0.04 -0.04 2.99 2.94 1d1rA12 LYS 100 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1d1rA12 GLY 101 H 0.00 0.15 -0.21 -0.55 8.43 7.82 1d1rA12 GLY 101 HA2 0.00 0.05 0.29 -0.51 4.01 3.85 1d1rA12 GLY 101 HA3 0.00 0.13 0.76 -0.51 4.01 4.39 1d1rA12 MET 102 H 0.00 0.11 0.02 -0.55 8.47 8.06 1d1rA12 MET 102 HA 0.00 0.09 0.53 -0.75 4.52 4.38 1d1rA12 MET 102 HB2 0.00 0.04 0.04 -0.04 2.15 2.19 1d1rA12 MET 102 HB3 0.00 0.02 -0.02 -0.04 2.03 1.98 1d1rA12 MET 102 HG2 0.00 0.05 -0.10 -0.04 2.63 2.54 1d1rA12 MET 102 HG3 0.00 -0.02 -0.04 -0.04 2.56 2.46 1d1rA12 MET 102 HE3 0.00 -0.02 -0.06 -0.04 2.10 1.98 1d1rA12 LYS 103 H 0.00 0.27 0.20 -0.55 8.42 8.33 1d1rA12 LYS 103 HA 0.00 0.08 0.60 -0.75 4.32 4.24 1d1rA12 LYS 103 HB2 0.00 0.04 0.16 -0.04 1.87 2.03 1d1rA12 LYS 103 HB3 0.00 -0.03 0.10 -0.04 1.79 1.82 1d1rA12 LYS 103 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 1d1rA12 LYS 103 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 1d1rA12 LYS 103 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1d1rA12 LYS 103 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1d1rA12 LYS 103 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1d1rA12 LYS 103 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1d1rA12 VAL 104 H 0.00 0.20 0.20 -0.55 8.24 8.09 1d1rA12 VAL 104 HA 0.00 0.49 0.94 -0.75 4.13 4.80 1d1rA12 VAL 104 HB 0.00 -0.00 -0.22 -0.04 2.12 1.86 1d1rA12 VAL 104 HG13 0.00 -0.01 0.01 -0.04 0.97 0.94 1d1rA12 VAL 104 HG23 0.00 -0.03 -0.12 -0.04 0.95 0.76 1d1rA12 LYS 105 H 0.00 0.41 0.14 -0.55 8.42 8.41 1d1rA12 LYS 105 HA 0.00 0.16 0.98 -0.75 4.32 4.71 1d1rA12 LYS 105 HB2 0.00 0.07 -0.02 -0.04 1.87 1.89 1d1rA12 LYS 105 HB3 0.00 -0.00 0.14 -0.04 1.79 1.88 1d1rA12 LYS 105 HG2 0.00 -0.13 0.04 -0.04 1.46 1.33 1d1rA12 LYS 105 HG3 0.00 0.08 -0.00 -0.04 1.46 1.49 1d1rA12 LYS 105 HD2 0.00 0.05 -0.04 -0.04 1.69 1.67 1d1rA12 LYS 105 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1d1rA12 LYS 105 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 1d1rA12 LYS 105 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1d1rA12 LEU 106 H 0.00 0.24 0.04 -0.55 8.37 8.11 1d1rA12 LEU 106 HA 0.00 0.13 0.33 -0.75 4.35 4.06 1d1rA12 LEU 106 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 1d1rA12 LEU 106 HB3 0.00 -0.07 -0.03 -0.04 1.64 1.50 1d1rA12 LEU 106 HG 0.00 0.08 -0.08 -0.04 1.64 1.60 1d1rA12 LEU 106 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 1d1rA12 LEU 106 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1d1rA12 ALA 107 H 0.00 -0.11 -0.72 -0.55 8.40 7.02 1d1rA12 ALA 107 HA 0.00 -0.07 0.23 -0.75 4.34 3.75 1d1rA12 ALA 107 HB3 0.00 0.03 -0.08 -0.04 1.41 1.32 1d1rA12 GLY 108 H 0.00 0.00 -0.02 -0.55 8.43 7.87 1d1rA12 GLY 108 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 1d1rA12 GLY 108 HA3 0.00 -0.01 0.33 -0.51 4.01 3.82 1d1rA12 GLY 109 H 0.00 -0.07 -0.09 -0.55 8.43 7.73 1d1rA12 GLY 109 HA2 0.00 -0.06 0.30 -0.51 4.01 3.74 1d1rA12 GLY 109 HA3 0.00 0.16 0.46 -0.51 4.01 4.12 1d1rA12 LEU 110 H 0.00 0.03 0.09 -0.55 8.37 7.94 1d1rA12 LEU 110 HA 0.00 -0.04 0.36 -0.75 4.35 3.91 1d1rA12 LEU 110 HB2 0.00 0.02 -0.37 -0.04 1.64 1.25 1d1rA12 LEU 110 HB3 0.00 0.16 0.13 -0.04 1.64 1.89 1d1rA12 LEU 110 HG 0.00 -0.21 0.14 -0.04 1.64 1.53 1d1rA12 LEU 110 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 1d1rA12 LEU 110 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.82 1d1rA12 GLU 111 H 0.00 0.08 0.04 -0.55 8.60 8.18 1d1rA12 GLU 111 HA 0.00 0.26 0.60 -0.75 4.29 4.39 1d1rA12 GLU 111 HB2 0.00 -0.04 -0.21 -0.04 2.09 1.80 1d1rA12 GLU 111 HB3 0.00 0.01 0.04 -0.04 1.99 1.99 1d1rA12 GLU 111 HG2 0.00 -0.00 0.02 -0.04 2.34 2.32 1d1rA12 GLU 111 HG3 0.00 0.08 0.03 -0.04 2.34 2.41