============================================================================= 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 ============================================================================= 1d1rA3 LYS 29 HA 0.00 -0.05 0.13 -0.75 4.32 3.64 1d1rA3 LYS 29 HB2 0.00 0.01 0.04 -0.04 1.87 1.87 1d1rA3 LYS 29 HB3 0.00 0.00 0.17 -0.04 1.79 1.92 1d1rA3 LYS 29 HG2 0.00 0.00 0.04 -0.04 1.46 1.46 1d1rA3 LYS 29 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 1d1rA3 LYS 29 HD2 0.00 -0.00 0.02 -0.04 1.69 1.66 1d1rA3 LYS 29 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1d1rA3 LYS 29 HE2 0.00 0.01 0.01 -0.04 2.99 2.96 1d1rA3 LYS 29 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1d1rA3 GLY 30 H 0.00 0.15 -0.03 -0.55 8.43 8.00 1d1rA3 GLY 30 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 1d1rA3 GLY 30 HA3 0.00 0.07 0.43 -0.51 4.01 4.00 1d1rA3 ASP 31 H 0.00 0.03 0.09 -0.55 8.40 7.98 1d1rA3 ASP 31 HA 0.00 0.24 0.99 -0.75 4.63 5.10 1d1rA3 ASP 31 HB2 0.00 -0.09 0.19 -0.04 2.71 2.77 1d1rA3 ASP 31 HB3 0.00 0.07 0.05 -0.04 2.70 2.78 1d1rA3 GLY 32 H 0.00 0.05 0.09 -0.55 8.43 8.03 1d1rA3 GLY 32 HA2 0.00 0.01 0.35 -0.51 4.01 3.87 1d1rA3 GLY 32 HA3 0.00 0.14 0.48 -0.51 4.01 4.12 1d1rA3 VAL 33 H 0.00 0.19 0.20 -0.55 8.24 8.08 1d1rA3 VAL 33 HA 0.00 0.19 0.76 -0.75 4.13 4.32 1d1rA3 VAL 33 HB 0.00 0.10 0.02 -0.04 2.12 2.19 1d1rA3 VAL 33 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 1d1rA3 VAL 33 HG23 0.00 0.03 -0.27 -0.04 0.95 0.67 1d1rA3 VAL 34 H 0.00 0.43 0.14 -0.55 8.24 8.26 1d1rA3 VAL 34 HA 0.00 0.07 0.61 -0.75 4.13 4.05 1d1rA3 VAL 34 HB 0.00 0.05 0.02 -0.04 2.12 2.15 1d1rA3 VAL 34 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.68 1d1rA3 VAL 34 HG23 0.00 -0.01 -0.30 -0.04 0.95 0.59 1d1rA3 ARG 35 H 0.00 -0.04 0.02 -0.55 8.46 7.89 1d1rA3 ARG 35 HA 0.00 0.02 0.72 -0.75 4.34 4.33 1d1rA3 ARG 35 HB2 0.00 -0.31 0.28 -0.04 1.90 1.83 1d1rA3 ARG 35 HB3 0.00 0.15 0.03 -0.04 1.80 1.94 1d1rA3 ARG 35 HG2 0.00 0.08 0.05 -0.04 1.67 1.76 1d1rA3 ARG 35 HG3 0.00 -0.01 -0.04 -0.04 1.67 1.58 1d1rA3 ARG 35 HD2 0.00 -0.05 -0.05 -0.04 3.22 3.07 1d1rA3 ARG 35 HD3 0.00 0.05 -0.03 -0.04 3.22 3.20 1d1rA3 ILE 36 H 0.00 0.18 0.02 -0.55 8.25 7.91 1d1rA3 ILE 36 HA 0.00 0.18 0.92 -0.75 4.18 4.53 1d1rA3 ILE 36 HB 0.00 -0.00 0.08 -0.04 1.89 1.92 1d1rA3 ILE 36 HG12 0.00 0.00 -0.17 -0.04 1.49 1.29 1d1rA3 ILE 36 HG13 0.00 -0.13 -0.68 -0.04 1.21 0.35 1d1rA3 ILE 36 HG23 0.00 0.01 -0.11 -0.04 0.93 0.78 1d1rA3 ILE 36 HD13 0.00 0.03 -0.08 -0.04 0.88 0.79 1d1rA3 GLN 37 H 0.00 0.23 0.14 -0.55 8.47 8.30 1d1rA3 GLN 37 HA 0.00 0.23 0.98 -0.75 4.36 4.82 1d1rA3 GLN 37 HB2 0.00 0.08 0.42 -0.04 2.15 2.61 1d1rA3 GLN 37 HB3 0.00 0.08 -0.03 -0.04 2.02 2.02 1d1rA3 GLN 37 HG2 0.00 -0.05 -0.01 -0.04 2.40 2.29 1d1rA3 GLN 37 HG3 0.00 -0.01 -0.08 -0.04 2.39 2.26 1d1rA3 GLN 37 HE21 0.00 0.14 -0.03 -0.04 6.97 7.04 1d1rA3 GLN 37 HE22 0.00 -0.06 -0.06 -0.04 7.69 7.52 1d1rA3 ARG 38 H 0.00 0.35 0.28 -0.55 8.46 8.53 1d1rA3 ARG 38 HA 0.00 0.23 1.10 -0.75 4.34 4.91 1d1rA3 ARG 38 HB2 0.00 -0.02 0.08 -0.04 1.90 1.92 1d1rA3 ARG 38 HB3 0.00 -0.04 -0.04 -0.04 1.80 1.69 1d1rA3 ARG 38 HG2 0.00 0.05 0.25 -0.04 1.67 1.93 1d1rA3 ARG 38 HG3 0.00 -0.03 0.10 -0.04 1.67 1.70 1d1rA3 ARG 38 HD2 0.00 -0.05 -0.00 -0.04 3.22 3.13 1d1rA3 ARG 38 HD3 0.00 0.04 0.04 -0.04 3.22 3.26 1d1rA3 GLN 39 H 0.00 0.41 0.19 -0.55 8.47 8.52 1d1rA3 GLN 39 HA 0.00 0.19 1.00 -0.75 4.36 4.80 1d1rA3 GLN 39 HB2 0.00 -0.01 -0.04 -0.04 2.15 2.05 1d1rA3 GLN 39 HB3 0.00 0.00 0.20 -0.04 2.02 2.19 1d1rA3 GLN 39 HG2 0.00 -0.03 -0.02 -0.04 2.40 2.32 1d1rA3 GLN 39 HG3 0.00 0.03 0.05 -0.04 2.39 2.43 1d1rA3 GLN 39 HE21 0.00 0.00 -0.02 -0.04 6.97 6.91 1d1rA3 GLN 39 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1d1rA3 THR 40 H 0.00 0.21 -0.04 -0.55 8.28 7.90 1d1rA3 THR 40 HA 0.00 0.20 0.78 -0.75 4.39 4.61 1d1rA3 THR 40 HB 0.00 -0.11 0.07 -0.04 4.32 4.24 1d1rA3 THR 40 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.15 1d1rA3 SER 41 H 0.00 -0.07 -0.27 -0.55 8.46 7.58 1d1rA3 SER 41 HA 0.00 -0.01 0.37 -0.75 4.49 4.09 1d1rA3 SER 41 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 1d1rA3 SER 41 HB3 0.00 0.04 -0.09 -0.04 3.93 3.84 1d1rA3 GLY 42 H 0.00 -0.01 0.13 -0.55 8.43 8.01 1d1rA3 GLY 42 HA2 0.00 -0.05 0.37 -0.51 4.01 3.82 1d1rA3 GLY 42 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 1d1rA3 ARG 43 H 0.00 0.09 0.11 -0.55 8.46 8.10 1d1rA3 ARG 43 HA 0.00 0.18 0.78 -0.75 4.34 4.55 1d1rA3 ARG 43 HB2 0.00 -0.04 0.19 -0.04 1.90 2.01 1d1rA3 ARG 43 HB3 0.00 0.01 0.05 -0.04 1.80 1.81 1d1rA3 ARG 43 HG2 0.00 0.04 0.03 -0.04 1.67 1.70 1d1rA3 ARG 43 HG3 0.00 -0.02 -0.06 -0.04 1.67 1.55 1d1rA3 ARG 43 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 1d1rA3 ARG 43 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 1d1rA3 LYS 44 H 0.00 0.25 0.15 -0.55 8.42 8.26 1d1rA3 LYS 44 HA 0.00 0.04 0.36 -0.75 4.32 3.96 1d1rA3 LYS 44 HB2 0.00 0.06 -0.52 -0.04 1.87 1.37 1d1rA3 LYS 44 HB3 0.00 0.00 -0.04 -0.04 1.79 1.72 1d1rA3 LYS 44 HG2 0.00 -0.05 0.12 -0.04 1.46 1.50 1d1rA3 LYS 44 HG3 0.00 0.03 0.14 -0.04 1.46 1.60 1d1rA3 LYS 44 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1d1rA3 LYS 44 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1d1rA3 LYS 44 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1d1rA3 LYS 44 HE3 0.00 0.01 0.02 -0.04 2.99 2.97 1d1rA3 GLY 45 H 0.00 0.10 0.15 -0.55 8.43 8.13 1d1rA3 GLY 45 HA2 0.00 0.01 0.32 -0.51 4.01 3.83 1d1rA3 GLY 45 HA3 0.00 0.16 0.56 -0.51 4.01 4.22 1d1rA3 LYS 46 H 0.00 0.14 0.14 -0.55 8.42 8.14 1d1rA3 LYS 46 HA 0.00 0.10 0.54 -0.75 4.32 4.20 1d1rA3 LYS 46 HB2 0.00 -0.02 0.18 -0.04 1.87 1.99 1d1rA3 LYS 46 HB3 0.00 0.04 0.03 -0.04 1.79 1.82 1d1rA3 LYS 46 HG2 0.00 0.03 0.05 -0.04 1.46 1.50 1d1rA3 LYS 46 HG3 0.00 -0.06 0.05 -0.04 1.46 1.41 1d1rA3 LYS 46 HD2 0.00 0.01 0.04 -0.04 1.69 1.69 1d1rA3 LYS 46 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 1d1rA3 LYS 46 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1d1rA3 LYS 46 HE3 0.00 -0.01 0.01 -0.04 2.99 2.94 1d1rA3 GLY 47 H 0.00 0.10 -0.02 -0.55 8.43 7.97 1d1rA3 GLY 47 HA2 0.00 0.06 0.31 -0.51 4.01 3.87 1d1rA3 GLY 47 HA3 0.00 0.07 0.34 -0.51 4.01 3.91 1d1rA3 VAL 48 H 0.00 0.20 0.09 -0.55 8.24 7.97 1d1rA3 VAL 48 HA 0.00 0.11 0.94 -0.75 4.13 4.43 1d1rA3 VAL 48 HB 0.00 0.02 0.01 -0.04 2.12 2.11 1d1rA3 VAL 48 HG13 0.00 -0.00 -0.21 -0.04 0.97 0.72 1d1rA3 VAL 48 HG23 0.00 -0.02 -0.04 -0.04 0.95 0.85 1d1rA3 CYS 49 H 0.00 0.50 0.33 -0.55 8.50 8.78 1d1rA3 CYS 49 HA 0.00 0.27 1.10 -0.75 4.58 5.19 1d1rA3 CYS 49 HB2 0.00 -0.10 0.17 -0.04 2.97 3.00 1d1rA3 CYS 49 HB3 0.00 0.02 0.10 -0.04 2.97 3.04 1d1rA3 LEU 50 H 0.00 0.18 0.10 -0.55 8.37 8.11 1d1rA3 LEU 50 HA 0.00 0.11 0.86 -0.75 4.35 4.57 1d1rA3 LEU 50 HB2 0.00 -0.00 0.02 -0.04 1.64 1.61 1d1rA3 LEU 50 HB3 0.00 -0.01 0.06 -0.04 1.64 1.65 1d1rA3 LEU 50 HG 0.00 0.03 -0.14 -0.04 1.64 1.49 1d1rA3 LEU 50 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 1d1rA3 LEU 50 HD23 0.00 0.01 -0.08 -0.04 0.89 0.77 1d1rA3 ILE 51 H 0.00 0.51 0.37 -0.55 8.25 8.57 1d1rA3 ILE 51 HA 0.00 0.37 1.13 -0.75 4.18 4.92 1d1rA3 ILE 51 HB 0.00 0.03 0.26 -0.04 1.89 2.14 1d1rA3 ILE 51 HG12 0.00 0.04 -0.15 -0.04 1.49 1.34 1d1rA3 ILE 51 HG13 0.00 -0.04 -0.09 -0.04 1.21 1.04 1d1rA3 ILE 51 HG23 0.00 -0.04 -0.04 -0.04 0.93 0.81 1d1rA3 ILE 51 HD13 0.00 0.07 -0.17 -0.04 0.88 0.74 1d1rA3 THR 52 H 0.00 0.21 0.22 -0.55 8.28 8.16 1d1rA3 THR 52 HA 0.00 0.21 0.86 -0.75 4.39 4.70 1d1rA3 THR 52 HB 0.00 0.01 0.01 -0.04 4.32 4.30 1d1rA3 THR 52 HG23 0.00 0.06 0.21 -0.04 1.22 1.45 1d1rA3 GLY 53 H 0.00 0.03 0.20 -0.55 8.43 8.12 1d1rA3 GLY 53 HA2 0.00 0.29 0.69 -0.51 4.01 4.48 1d1rA3 GLY 53 HA3 0.00 -0.06 0.36 -0.51 4.01 3.80 1d1rA3 VAL 54 H 0.00 0.07 -0.54 -0.55 8.24 7.22 1d1rA3 VAL 54 HA 0.00 0.44 0.70 -0.75 4.13 4.52 1d1rA3 VAL 54 HB 0.00 0.02 0.05 -0.04 2.12 2.15 1d1rA3 VAL 54 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.77 1d1rA3 VAL 54 HG23 0.00 0.00 -0.07 -0.04 0.95 0.85 1d1rA3 ASP 55 H 0.00 0.24 0.15 -0.55 8.40 8.24 1d1rA3 ASP 55 HA 0.00 0.20 0.75 -0.75 4.63 4.83 1d1rA3 ASP 55 HB2 0.00 0.03 -0.03 -0.04 2.71 2.67 1d1rA3 ASP 55 HB3 0.00 -0.10 0.17 -0.04 2.70 2.74 1d1rA3 LEU 56 H 0.00 0.30 -0.07 -0.55 8.37 8.05 1d1rA3 LEU 56 HA 0.00 0.27 0.76 -0.75 4.35 4.63 1d1rA3 LEU 56 HB2 0.00 -0.01 -0.19 -0.04 1.64 1.40 1d1rA3 LEU 56 HB3 0.00 -0.25 0.04 -0.04 1.64 1.39 1d1rA3 LEU 56 HG 0.00 -0.08 -0.78 -0.04 1.64 0.74 1d1rA3 LEU 56 HD13 0.00 0.00 -0.28 -0.04 0.93 0.61 1d1rA3 LEU 56 HD23 0.00 0.02 -0.07 -0.04 0.89 0.79 1d1rA3 ASP 57 H 0.00 0.03 0.09 -0.55 8.40 7.97 1d1rA3 ASP 57 HA 0.00 0.25 0.62 -0.75 4.63 4.75 1d1rA3 ASP 57 HB2 0.00 -0.20 0.24 -0.04 2.71 2.71 1d1rA3 ASP 57 HB3 0.00 0.04 0.06 -0.04 2.70 2.76 1d1rA3 ASP 58 H 0.00 -0.17 0.11 -0.55 8.40 7.79 1d1rA3 ASP 58 HA 0.00 0.14 0.37 -0.75 4.63 4.38 1d1rA3 ASP 58 HB2 0.00 0.12 -0.47 -0.04 2.71 2.33 1d1rA3 ASP 58 HB3 0.00 -0.02 -0.03 -0.04 2.70 2.61 1d1rA3 ALA 59 H 0.00 0.19 0.18 -0.55 8.40 8.22 1d1rA3 ALA 59 HA 0.00 0.18 0.54 -0.75 4.34 4.31 1d1rA3 ALA 59 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 1d1rA3 GLU 60 H 0.00 -0.06 -0.01 -0.55 8.60 7.98 1d1rA3 GLU 60 HA 0.00 0.17 0.45 -0.75 4.29 4.15 1d1rA3 GLU 60 HB2 0.00 -0.20 0.13 -0.04 2.09 1.98 1d1rA3 GLU 60 HB3 0.00 0.11 -0.04 -0.04 1.99 2.01 1d1rA3 GLU 60 HG2 0.00 0.08 0.05 -0.04 2.34 2.44 1d1rA3 GLU 60 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 1d1rA3 LEU 61 H 0.00 -0.05 -0.55 -0.55 8.37 7.22 1d1rA3 LEU 61 HA 0.00 0.09 0.32 -0.75 4.35 4.00 1d1rA3 LEU 61 HB2 0.00 -0.09 -0.08 -0.04 1.64 1.42 1d1rA3 LEU 61 HB3 0.00 0.09 -0.01 -0.04 1.64 1.68 1d1rA3 LEU 61 HG 0.00 -0.02 -0.07 -0.04 1.64 1.51 1d1rA3 LEU 61 HD13 0.00 0.02 -0.11 -0.04 0.93 0.80 1d1rA3 LEU 61 HD23 0.00 0.00 -0.17 -0.04 0.89 0.68 1d1rA3 THR 62 H 0.00 0.33 -0.11 -0.55 8.28 7.95 1d1rA3 THR 62 HA 0.00 0.06 0.32 -0.75 4.39 4.01 1d1rA3 THR 62 HB 0.00 0.02 0.10 -0.04 4.32 4.39 1d1rA3 THR 62 HG23 0.00 0.01 0.07 -0.04 1.22 1.26 1d1rA3 LYS 63 H 0.00 0.32 -0.42 -0.55 8.42 7.76 1d1rA3 LYS 63 HA 0.00 0.04 0.36 -0.75 4.32 3.96 1d1rA3 LYS 63 HB2 0.00 0.12 0.20 -0.04 1.87 2.15 1d1rA3 LYS 63 HB3 0.00 0.02 0.04 -0.04 1.79 1.80 1d1rA3 LYS 63 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 1d1rA3 LYS 63 HG3 0.00 0.00 0.02 -0.04 1.46 1.44 1d1rA3 LYS 63 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1d1rA3 LYS 63 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1d1rA3 LYS 63 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1d1rA3 LYS 63 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1d1rA3 LEU 64 H 0.00 0.52 -0.05 -0.55 8.37 8.29 1d1rA3 LEU 64 HA 0.00 0.01 0.34 -0.75 4.35 3.95 1d1rA3 LEU 64 HB2 0.00 0.05 0.12 -0.04 1.64 1.77 1d1rA3 LEU 64 HB3 0.00 0.04 0.07 -0.04 1.64 1.71 1d1rA3 LEU 64 HG 0.00 -0.03 -0.00 -0.04 1.64 1.56 1d1rA3 LEU 64 HD13 0.00 0.00 -0.06 -0.04 0.93 0.83 1d1rA3 LEU 64 HD23 0.00 -0.01 -0.23 -0.04 0.89 0.61 1d1rA3 ALA 65 H 0.00 0.53 -0.29 -0.55 8.40 8.09 1d1rA3 ALA 65 HA 0.00 -0.04 0.31 -0.75 4.34 3.85 1d1rA3 ALA 65 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 1d1rA3 ALA 66 H 0.00 0.58 -0.28 -0.55 8.40 8.15 1d1rA3 ALA 66 HA 0.00 -0.03 0.46 -0.75 4.34 4.01 1d1rA3 ALA 66 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1d1rA3 GLU 67 H 0.00 0.51 -0.11 -0.55 8.60 8.45 1d1rA3 GLU 67 HA 0.00 0.02 0.43 -0.75 4.29 3.99 1d1rA3 GLU 67 HB2 0.00 0.03 0.13 -0.04 2.09 2.21 1d1rA3 GLU 67 HB3 0.00 0.01 -0.03 -0.04 1.99 1.92 1d1rA3 GLU 67 HG2 0.00 -0.01 0.07 -0.04 2.34 2.35 1d1rA3 GLU 67 HG3 0.00 -0.02 0.01 -0.04 2.34 2.29 1d1rA3 LEU 68 H 0.00 0.50 -0.29 -0.55 8.37 8.03 1d1rA3 LEU 68 HA 0.00 0.09 0.51 -0.75 4.35 4.20 1d1rA3 LEU 68 HB2 0.00 0.10 0.06 -0.04 1.64 1.76 1d1rA3 LEU 68 HB3 0.00 -0.03 -0.10 -0.04 1.64 1.47 1d1rA3 LEU 68 HG 0.00 0.03 -0.02 -0.04 1.64 1.60 1d1rA3 LEU 68 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 1d1rA3 LEU 68 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 1d1rA3 LYS 69 H 0.00 0.48 -0.14 -0.55 8.42 8.20 1d1rA3 LYS 69 HA 0.00 -0.02 0.48 -0.75 4.32 4.03 1d1rA3 LYS 69 HB2 0.00 0.14 0.13 -0.04 1.87 2.10 1d1rA3 LYS 69 HB3 0.00 0.09 0.01 -0.04 1.79 1.85 1d1rA3 LYS 69 HG2 0.00 -0.10 0.10 -0.04 1.46 1.41 1d1rA3 LYS 69 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.38 1d1rA3 LYS 69 HD2 0.00 -0.08 0.03 -0.04 1.69 1.60 1d1rA3 LYS 69 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1d1rA3 LYS 69 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 1d1rA3 LYS 69 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 1d1rA3 LYS 70 H 0.00 0.24 -0.73 -0.55 8.42 7.38 1d1rA3 LYS 70 HA 0.00 0.04 0.44 -0.75 4.32 4.04 1d1rA3 LYS 70 HB2 0.00 0.23 0.13 -0.04 1.87 2.19 1d1rA3 LYS 70 HB3 0.00 -0.04 -0.01 -0.04 1.79 1.70 1d1rA3 LYS 70 HG2 0.00 -0.06 0.01 -0.04 1.46 1.37 1d1rA3 LYS 70 HG3 0.00 0.11 0.05 -0.04 1.46 1.59 1d1rA3 LYS 70 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1d1rA3 LYS 70 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.57 1d1rA3 LYS 70 HE2 0.00 -0.05 -0.05 -0.04 2.99 2.86 1d1rA3 LYS 70 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1d1rA3 LYS 71 H 0.00 0.26 -0.24 -0.55 8.42 7.89 1d1rA3 LYS 71 HA 0.00 0.18 0.70 -0.75 4.32 4.45 1d1rA3 LYS 71 HB2 0.00 0.03 0.05 -0.04 1.87 1.91 1d1rA3 LYS 71 HB3 0.00 -0.01 0.07 -0.04 1.79 1.81 1d1rA3 LYS 71 HG2 0.00 0.02 0.02 -0.04 1.46 1.46 1d1rA3 LYS 71 HG3 0.00 -0.02 -0.12 -0.04 1.46 1.28 1d1rA3 LYS 71 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 1d1rA3 LYS 71 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1d1rA3 LYS 71 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1d1rA3 LYS 71 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1d1rA3 CYS 72 H 0.00 0.05 -0.59 -0.55 8.50 7.41 1d1rA3 CYS 72 HA 0.00 0.10 0.55 -0.75 4.58 4.48 1d1rA3 CYS 72 HB2 0.00 0.15 0.04 -0.04 2.97 3.12 1d1rA3 CYS 72 HB3 0.00 -0.13 0.18 -0.04 2.97 2.98 1d1rA3 GLY 73 H 0.00 0.22 0.03 -0.55 8.43 8.13 1d1rA3 GLY 73 HA2 0.00 0.01 0.28 -0.51 4.01 3.79 1d1rA3 GLY 73 HA3 0.00 0.19 0.64 -0.51 4.01 4.32 1d1rA3 CYS 74 H 0.00 -0.02 -0.17 -0.55 8.50 7.77 1d1rA3 CYS 74 HA 0.00 0.05 0.46 -0.75 4.58 4.34 1d1rA3 CYS 74 HB2 0.00 0.22 0.03 -0.04 2.97 3.18 1d1rA3 CYS 74 HB3 0.00 0.01 -0.09 -0.04 2.97 2.85 1d1rA3 GLY 75 H 0.00 0.15 0.13 -0.55 8.43 8.17 1d1rA3 GLY 75 HA2 0.00 0.11 0.81 -0.51 4.01 4.41 1d1rA3 GLY 75 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 1d1rA3 GLY 76 H 0.00 0.15 0.13 -0.55 8.43 8.17 1d1rA3 GLY 76 HA2 0.00 0.23 0.93 -0.51 4.01 4.66 1d1rA3 GLY 76 HA3 0.00 -0.01 0.36 -0.51 4.01 3.85 1d1rA3 ALA 77 H 0.00 0.30 0.26 -0.55 8.40 8.41 1d1rA3 ALA 77 HA 0.00 0.19 0.90 -0.75 4.34 4.68 1d1rA3 ALA 77 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 1d1rA3 VAL 78 H 0.00 0.22 0.03 -0.55 8.24 7.94 1d1rA3 VAL 78 HA 0.00 0.20 1.10 -0.75 4.13 4.68 1d1rA3 VAL 78 HB 0.00 0.00 0.17 -0.04 2.12 2.25 1d1rA3 VAL 78 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 1d1rA3 VAL 78 HG23 0.00 0.02 -0.25 -0.04 0.95 0.67 1d1rA3 LYS 79 H 0.00 0.23 0.05 -0.55 8.42 8.14 1d1rA3 LYS 79 HA 0.00 0.13 0.76 -0.75 4.32 4.45 1d1rA3 LYS 79 HB2 0.00 0.01 -0.02 -0.04 1.87 1.81 1d1rA3 LYS 79 HB3 0.00 0.03 0.06 -0.04 1.79 1.83 1d1rA3 LYS 79 HG2 0.00 0.01 -0.13 -0.04 1.46 1.30 1d1rA3 LYS 79 HG3 0.00 -0.03 -0.08 -0.04 1.46 1.31 1d1rA3 LYS 79 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 1d1rA3 LYS 79 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1d1rA3 LYS 79 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1d1rA3 LYS 79 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.88 1d1rA3 ASP 80 H 0.00 0.13 0.15 -0.55 8.40 8.13 1d1rA3 ASP 80 HA 0.00 -0.00 0.44 -0.75 4.63 4.31 1d1rA3 ASP 80 HB2 0.00 0.03 0.09 -0.04 2.71 2.79 1d1rA3 ASP 80 HB3 0.00 0.00 0.16 -0.04 2.70 2.82 1d1rA3 GLY 81 H 0.00 0.17 0.23 -0.55 8.43 8.28 1d1rA3 GLY 81 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 1d1rA3 GLY 81 HA3 0.00 0.19 0.83 -0.51 4.01 4.52 1d1rA3 VAL 82 H 0.00 0.52 0.03 -0.55 8.24 8.24 1d1rA3 VAL 82 HA 0.00 0.17 0.84 -0.75 4.13 4.38 1d1rA3 VAL 82 HB 0.00 -0.07 -0.06 -0.04 2.12 1.95 1d1rA3 VAL 82 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 1d1rA3 VAL 82 HG23 0.00 0.02 -0.22 -0.04 0.95 0.71 1d1rA3 ILE 83 H 0.00 0.54 0.32 -0.55 8.25 8.56 1d1rA3 ILE 83 HA 0.00 0.16 1.02 -0.75 4.18 4.61 1d1rA3 ILE 83 HB 0.00 -0.04 0.15 -0.04 1.89 1.96 1d1rA3 ILE 83 HG12 0.00 0.17 -0.22 -0.04 1.49 1.40 1d1rA3 ILE 83 HG13 0.00 -0.10 -0.50 -0.04 1.21 0.57 1d1rA3 ILE 83 HG23 0.00 0.00 -0.04 -0.04 0.93 0.85 1d1rA3 ILE 83 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.72 1d1rA3 GLU 84 H 0.00 0.60 0.37 -0.55 8.60 9.02 1d1rA3 GLU 84 HA 0.00 0.19 1.17 -0.75 4.29 4.89 1d1rA3 GLU 84 HB2 0.00 0.00 0.13 -0.04 2.09 2.18 1d1rA3 GLU 84 HB3 0.00 -0.07 0.08 -0.04 1.99 1.96 1d1rA3 GLU 84 HG2 0.00 0.10 0.03 -0.04 2.34 2.42 1d1rA3 GLU 84 HG3 0.00 -0.04 0.00 -0.04 2.34 2.26 1d1rA3 ILE 85 H 0.00 0.60 0.37 -0.55 8.25 8.67 1d1rA3 ILE 85 HA 0.00 0.13 0.99 -0.75 4.18 4.54 1d1rA3 ILE 85 HB 0.00 -0.02 0.04 -0.04 1.89 1.87 1d1rA3 ILE 85 HG12 0.00 -0.08 -0.53 -0.04 1.49 0.83 1d1rA3 ILE 85 HG13 0.00 0.02 -0.14 -0.04 1.21 1.05 1d1rA3 ILE 85 HG23 0.00 -0.00 -0.13 -0.04 0.93 0.76 1d1rA3 ILE 85 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 1d1rA3 GLN 86 H 0.00 0.33 0.13 -0.55 8.47 8.38 1d1rA3 GLN 86 HA 0.00 -0.01 0.91 -0.75 4.36 4.50 1d1rA3 GLN 86 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 1d1rA3 GLN 86 HB3 0.00 0.09 0.11 -0.04 2.02 2.18 1d1rA3 GLN 86 HG2 0.00 -0.04 0.03 -0.04 2.40 2.34 1d1rA3 GLN 86 HG3 0.00 0.03 -0.00 -0.04 2.39 2.37 1d1rA3 GLN 86 HE21 0.00 0.02 -0.10 -0.04 6.97 6.85 1d1rA3 GLN 86 HE22 0.00 0.02 -0.15 -0.04 7.69 7.53 1d1rA3 GLY 87 H 0.00 -0.04 0.15 -0.55 8.43 8.00 1d1rA3 GLY 87 HA2 0.00 0.21 0.51 -0.51 4.01 4.21 1d1rA3 GLY 87 HA3 0.00 0.02 0.17 -0.51 4.01 3.68 1d1rA3 ASP 88 H 0.00 -0.01 0.03 -0.55 8.40 7.87 1d1rA3 ASP 88 HA 0.00 -0.01 0.18 -0.75 4.63 4.05 1d1rA3 ASP 88 HB2 0.00 0.06 -0.29 -0.04 2.71 2.44 1d1rA3 ASP 88 HB3 0.00 0.25 0.01 -0.04 2.70 2.92 1d1rA3 LYS 89 H 0.00 0.07 -0.25 -0.55 8.42 7.69 1d1rA3 LYS 89 HA 0.00 0.17 0.62 -0.75 4.32 4.36 1d1rA3 LYS 89 HB2 0.00 0.06 -0.30 -0.04 1.87 1.59 1d1rA3 LYS 89 HB3 0.00 -0.18 0.16 -0.04 1.79 1.73 1d1rA3 LYS 89 HG2 0.00 -0.12 0.08 -0.04 1.46 1.38 1d1rA3 LYS 89 HG3 0.00 0.34 0.05 -0.04 1.46 1.81 1d1rA3 LYS 89 HD2 0.00 0.11 -0.05 -0.04 1.69 1.70 1d1rA3 LYS 89 HD3 0.00 -0.08 -0.01 -0.04 1.68 1.56 1d1rA3 LYS 89 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 1d1rA3 LYS 89 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 1d1rA3 ARG 90 H 0.00 0.25 -0.04 -0.55 8.46 8.11 1d1rA3 ARG 90 HA 0.00 0.07 0.30 -0.75 4.34 3.96 1d1rA3 ARG 90 HB2 0.00 0.10 0.00 -0.04 1.90 1.96 1d1rA3 ARG 90 HB3 0.00 0.05 -0.01 -0.04 1.80 1.80 1d1rA3 ARG 90 HG2 0.00 -0.12 0.04 -0.04 1.67 1.55 1d1rA3 ARG 90 HG3 0.00 0.05 -0.20 -0.04 1.67 1.48 1d1rA3 ARG 90 HD2 0.00 0.06 -0.04 -0.04 3.22 3.21 1d1rA3 ARG 90 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14 1d1rA3 ASP 91 H 0.00 0.05 -0.42 -0.55 8.40 7.49 1d1rA3 ASP 91 HA 0.00 0.09 0.35 -0.75 4.63 4.31 1d1rA3 ASP 91 HB2 0.00 -0.01 0.07 -0.04 2.71 2.73 1d1rA3 ASP 91 HB3 0.00 0.02 0.00 -0.04 2.70 2.69 1d1rA3 LEU 92 H 0.00 0.15 -0.18 -0.55 8.37 7.80 1d1rA3 LEU 92 HA 0.00 0.08 0.45 -0.75 4.35 4.12 1d1rA3 LEU 92 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 1d1rA3 LEU 92 HB3 0.00 0.06 0.09 -0.04 1.64 1.74 1d1rA3 LEU 92 HG 0.00 -0.05 -0.05 -0.04 1.64 1.50 1d1rA3 LEU 92 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 1d1rA3 LEU 92 HD23 0.00 0.01 -0.23 -0.04 0.89 0.63 1d1rA3 LEU 93 H 0.00 0.44 -0.15 -0.55 8.37 8.12 1d1rA3 LEU 93 HA 0.00 0.02 0.30 -0.75 4.35 3.91 1d1rA3 LEU 93 HB2 0.00 0.02 0.08 -0.04 1.64 1.70 1d1rA3 LEU 93 HB3 0.00 -0.02 -0.02 -0.04 1.64 1.56 1d1rA3 LEU 93 HG 0.00 0.01 -0.06 -0.04 1.64 1.56 1d1rA3 LEU 93 HD13 0.00 -0.01 -0.27 -0.04 0.93 0.61 1d1rA3 LEU 93 HD23 0.00 0.00 -0.07 -0.04 0.89 0.78 1d1rA3 LYS 94 H 0.00 0.39 -0.74 -0.55 8.42 7.51 1d1rA3 LYS 94 HA 0.00 0.00 0.44 -0.75 4.32 4.01 1d1rA3 LYS 94 HB2 0.00 0.02 0.13 -0.04 1.87 1.98 1d1rA3 LYS 94 HB3 0.00 0.16 0.24 -0.04 1.79 2.15 1d1rA3 LYS 94 HG2 0.00 0.00 -0.24 -0.04 1.46 1.18 1d1rA3 LYS 94 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 1d1rA3 LYS 94 HD2 0.00 -0.03 0.01 -0.04 1.69 1.64 1d1rA3 LYS 94 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1d1rA3 LYS 94 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1d1rA3 LYS 94 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 1d1rA3 SER 95 H 0.00 0.33 0.06 -0.55 8.46 8.29 1d1rA3 SER 95 HA 0.00 0.03 0.36 -0.75 4.49 4.12 1d1rA3 SER 95 HB2 0.00 -0.00 0.14 -0.04 3.95 4.05 1d1rA3 SER 95 HB3 0.00 0.05 -0.02 -0.04 3.93 3.92 1d1rA3 LEU 96 H 0.00 0.25 -0.94 -0.55 8.37 7.14 1d1rA3 LEU 96 HA 0.00 0.06 0.42 -0.75 4.35 4.08 1d1rA3 LEU 96 HB2 0.00 0.01 -0.06 -0.04 1.64 1.55 1d1rA3 LEU 96 HB3 0.00 0.11 0.16 -0.04 1.64 1.87 1d1rA3 LEU 96 HG 0.00 -0.01 -0.09 -0.04 1.64 1.50 1d1rA3 LEU 96 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 1d1rA3 LEU 96 HD23 0.00 -0.02 -0.31 -0.04 0.89 0.52 1d1rA3 LEU 97 H 0.00 0.57 0.06 -0.55 8.37 8.46 1d1rA3 LEU 97 HA 0.00 0.02 0.46 -0.75 4.35 4.07 1d1rA3 LEU 97 HB2 0.00 0.11 0.16 -0.04 1.64 1.87 1d1rA3 LEU 97 HB3 0.00 0.07 -0.11 -0.04 1.64 1.57 1d1rA3 LEU 97 HG 0.00 -0.06 0.03 -0.04 1.64 1.58 1d1rA3 LEU 97 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1d1rA3 LEU 97 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 1d1rA3 GLU 98 H 0.00 0.50 -0.25 -0.55 8.60 8.31 1d1rA3 GLU 98 HA 0.00 0.05 0.37 -0.75 4.29 3.96 1d1rA3 GLU 98 HB2 0.00 0.10 0.05 -0.04 2.09 2.20 1d1rA3 GLU 98 HB3 0.00 0.05 -0.04 -0.04 1.99 1.95 1d1rA3 GLU 98 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 1d1rA3 GLU 98 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 1d1rA3 ALA 99 H 0.00 0.28 -0.83 -0.55 8.40 7.31 1d1rA3 ALA 99 HA 0.00 0.02 0.38 -0.75 4.34 3.99 1d1rA3 ALA 99 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1d1rA3 LYS 100 H 0.00 0.26 -0.22 -0.55 8.42 7.90 1d1rA3 LYS 100 HA 0.00 0.09 0.57 -0.75 4.32 4.23 1d1rA3 LYS 100 HB2 0.00 0.05 0.14 -0.04 1.87 2.02 1d1rA3 LYS 100 HB3 0.00 -0.03 -0.07 -0.04 1.79 1.65 1d1rA3 LYS 100 HG2 0.00 -0.01 0.01 -0.04 1.46 1.41 1d1rA3 LYS 100 HG3 0.00 0.02 -0.06 -0.04 1.46 1.38 1d1rA3 LYS 100 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.59 1d1rA3 LYS 100 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 1d1rA3 LYS 100 HE2 0.00 -0.06 -0.06 -0.04 2.99 2.83 1d1rA3 LYS 100 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 1d1rA3 GLY 101 H 0.00 0.25 -0.08 -0.55 8.43 8.05 1d1rA3 GLY 101 HA2 0.00 0.05 0.26 -0.51 4.01 3.80 1d1rA3 GLY 101 HA3 0.00 0.16 0.82 -0.51 4.01 4.48 1d1rA3 MET 102 H 0.00 0.08 0.06 -0.55 8.47 8.06 1d1rA3 MET 102 HA 0.00 0.15 0.68 -0.75 4.52 4.60 1d1rA3 MET 102 HB2 0.00 -0.03 -0.02 -0.04 2.15 2.06 1d1rA3 MET 102 HB3 0.00 0.18 0.13 -0.04 2.03 2.30 1d1rA3 MET 102 HG2 0.00 0.03 -0.30 -0.04 2.63 2.32 1d1rA3 MET 102 HG3 0.00 -0.03 -0.07 -0.04 2.56 2.42 1d1rA3 MET 102 HE3 0.00 -0.04 -0.31 -0.04 2.10 1.71 1d1rA3 LYS 103 H 0.00 0.14 0.23 -0.55 8.42 8.23 1d1rA3 LYS 103 HA 0.00 0.15 0.58 -0.75 4.32 4.29 1d1rA3 LYS 103 HB2 0.00 0.02 0.15 -0.04 1.87 2.00 1d1rA3 LYS 103 HB3 0.00 -0.05 -0.06 -0.04 1.79 1.63 1d1rA3 LYS 103 HG2 0.00 -0.04 0.09 -0.04 1.46 1.47 1d1rA3 LYS 103 HG3 0.00 0.06 0.02 -0.04 1.46 1.50 1d1rA3 LYS 103 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 1d1rA3 LYS 103 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.56 1d1rA3 LYS 103 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1d1rA3 LYS 103 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1d1rA3 VAL 104 H 0.00 0.20 0.14 -0.55 8.24 8.04 1d1rA3 VAL 104 HA 0.00 0.24 0.92 -0.75 4.13 4.53 1d1rA3 VAL 104 HB 0.00 -0.02 0.13 -0.04 2.12 2.18 1d1rA3 VAL 104 HG13 0.00 -0.00 -0.08 -0.04 0.97 0.84 1d1rA3 VAL 104 HG23 0.00 0.04 -0.35 -0.04 0.95 0.59 1d1rA3 LYS 105 H 0.00 0.23 0.06 -0.55 8.42 8.16 1d1rA3 LYS 105 HA 0.00 0.16 0.82 -0.75 4.32 4.55 1d1rA3 LYS 105 HB2 0.00 -0.02 0.10 -0.04 1.87 1.91 1d1rA3 LYS 105 HB3 0.00 0.00 0.12 -0.04 1.79 1.87 1d1rA3 LYS 105 HG2 0.00 0.05 0.00 -0.04 1.46 1.48 1d1rA3 LYS 105 HG3 0.00 0.03 -0.04 -0.04 1.46 1.40 1d1rA3 LYS 105 HD2 0.00 0.00 -0.00 -0.04 1.69 1.64 1d1rA3 LYS 105 HD3 0.00 -0.05 0.00 -0.04 1.68 1.59 1d1rA3 LYS 105 HE2 0.00 0.02 -0.01 -0.04 2.99 2.95 1d1rA3 LYS 105 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1d1rA3 LEU 106 H 0.00 0.30 0.04 -0.55 8.37 8.17 1d1rA3 LEU 106 HA 0.00 0.27 0.37 -0.75 4.35 4.24 1d1rA3 LEU 106 HB2 0.00 -0.05 0.07 -0.04 1.64 1.61 1d1rA3 LEU 106 HB3 0.00 0.02 -0.04 -0.04 1.64 1.58 1d1rA3 LEU 106 HG 0.00 0.00 0.06 -0.04 1.64 1.66 1d1rA3 LEU 106 HD13 0.00 0.01 0.02 -0.04 0.93 0.91 1d1rA3 LEU 106 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 1d1rA3 ALA 107 H 0.00 -0.05 -0.51 -0.55 8.40 7.28 1d1rA3 ALA 107 HA 0.00 -0.04 0.28 -0.75 4.34 3.82 1d1rA3 ALA 107 HB3 0.00 0.02 -0.04 -0.04 1.41 1.35 1d1rA3 GLY 108 H 0.00 0.18 -0.05 -0.55 8.43 8.02 1d1rA3 GLY 108 HA2 0.00 0.01 0.48 -0.51 4.01 3.99 1d1rA3 GLY 108 HA3 0.00 0.04 0.31 -0.51 4.01 3.84 1d1rA3 GLY 109 H 0.00 0.08 0.09 -0.55 8.43 8.05 1d1rA3 GLY 109 HA2 0.00 0.02 0.37 -0.51 4.01 3.88 1d1rA3 GLY 109 HA3 0.00 0.12 0.45 -0.51 4.01 4.07 1d1rA3 LEU 110 H 0.00 0.22 0.18 -0.55 8.37 8.22 1d1rA3 LEU 110 HA 0.00 0.11 0.68 -0.75 4.35 4.38 1d1rA3 LEU 110 HB2 0.00 0.08 0.01 -0.04 1.64 1.69 1d1rA3 LEU 110 HB3 0.00 0.03 -0.18 -0.04 1.64 1.45 1d1rA3 LEU 110 HG 0.00 -0.08 0.13 -0.04 1.64 1.65 1d1rA3 LEU 110 HD13 0.00 0.03 -0.12 -0.04 0.93 0.80 1d1rA3 LEU 110 HD23 0.00 0.00 -0.08 -0.04 0.89 0.77 1d1rA3 GLU 111 H 0.00 0.13 0.04 -0.55 8.60 8.22 1d1rA3 GLU 111 HA 0.00 0.18 0.45 -0.75 4.29 4.16 1d1rA3 GLU 111 HB2 0.00 0.01 0.05 -0.04 2.09 2.11 1d1rA3 GLU 111 HB3 0.00 0.02 0.09 -0.04 1.99 2.06 1d1rA3 GLU 111 HG2 0.00 0.02 0.06 -0.04 2.34 2.38 1d1rA3 GLU 111 HG3 0.00 0.02 0.03 -0.04 2.34 2.34