============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 6 0.900 -0.782 1.432 11.682 -99.200 -91.000 PHE 23 1.000 -0.998 0.169 -2.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dwlA2 THR 1 HA -0.01 0.00 0.30 -0.75 4.39 3.94 1dwlA2 THR 1 HB -0.01 -0.15 -0.11 -0.04 4.32 4.01 1dwlA2 THR 1 HG23 -0.01 0.02 0.13 -0.04 1.22 1.31 1dwlA2 ILE 2 H -0.03 0.79 0.10 -0.55 8.25 8.56 1dwlA2 ILE 2 HA -0.01 0.22 0.68 -0.75 4.18 4.32 1dwlA2 ILE 2 HB -0.09 -0.18 0.03 -0.04 1.89 1.61 1dwlA2 ILE 2 HG12 0.07 0.01 -0.04 -0.04 1.49 1.49 1dwlA2 ILE 2 HG13 0.02 0.03 -0.72 -0.04 1.21 0.51 1dwlA2 ILE 2 HG23 -0.18 0.02 0.01 -0.04 0.93 0.73 1dwlA2 ILE 2 HD13 0.11 0.01 -0.02 -0.04 0.88 0.94 1dwlA2 VAL 3 H -0.04 0.77 0.19 -0.55 8.24 8.61 1dwlA2 VAL 3 HA -0.06 0.13 0.50 -0.75 4.13 3.95 1dwlA2 VAL 3 HB -0.03 -0.00 0.12 -0.04 2.12 2.17 1dwlA2 VAL 3 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.79 1dwlA2 VAL 3 HG23 -0.02 -0.02 -0.38 -0.04 0.95 0.49 1dwlA2 ILE 4 H -0.04 0.52 0.23 -0.55 8.25 8.41 1dwlA2 ILE 4 HA -0.07 0.10 0.89 -0.75 4.18 4.36 1dwlA2 ILE 4 HB -0.09 -0.01 -0.08 -0.04 1.89 1.67 1dwlA2 ILE 4 HG12 -0.05 -0.01 -0.18 -0.04 1.49 1.20 1dwlA2 ILE 4 HG13 -0.08 0.16 0.21 -0.04 1.21 1.47 1dwlA2 ILE 4 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1dwlA2 ILE 4 HD13 -0.04 -0.05 -0.04 -0.04 0.88 0.71 1dwlA2 ASP 5 H -0.10 0.89 0.33 -0.55 8.40 8.98 1dwlA2 ASP 5 HA 0.00 0.07 0.76 -0.75 4.63 4.71 1dwlA2 ASP 5 HB2 -0.03 0.08 -0.01 -0.04 2.71 2.71 1dwlA2 ASP 5 HB3 -0.12 0.01 0.09 -0.04 2.70 2.63 1dwlA2 HIS 6 H -0.20 0.58 0.34 -0.55 8.41 8.58 1dwlA2 HIS 6 HA -0.00 0.09 0.44 -0.75 4.63 4.40 1dwlA2 HIS 6 HB2 0.00 -0.05 0.14 -0.04 3.26 3.31 1dwlA2 HIS 6 HB3 0.00 0.10 -0.02 -0.04 3.20 3.23 1dwlA2 HIS 6 HD2 0.00 0.04 -0.16 -0.04 6.97 6.80 1dwlA2 HIS 6 HE1 0.01 -0.05 -0.07 -0.04 7.75 7.59 1dwlA2 GLU 7 H 0.15 0.14 0.13 -0.55 8.60 8.47 1dwlA2 GLU 7 HA 0.01 0.01 0.64 -0.75 4.29 4.20 1dwlA2 GLU 7 HB2 0.07 -0.02 0.13 -0.04 2.09 2.23 1dwlA2 GLU 7 HB3 0.05 0.26 0.01 -0.04 1.99 2.26 1dwlA2 GLU 7 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 1dwlA2 GLU 7 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 1dwlA2 GLU 8 H 0.00 0.12 0.17 -0.55 8.60 8.35 1dwlA2 GLU 8 HA 0.08 0.06 0.16 -0.75 4.29 3.84 1dwlA2 GLU 8 HB2 0.19 0.16 0.03 -0.04 2.09 2.44 1dwlA2 GLU 8 HB3 -0.04 -0.04 0.04 -0.04 1.99 1.91 1dwlA2 GLU 8 HG2 0.05 -0.04 0.16 -0.04 2.34 2.47 1dwlA2 GLU 8 HG3 0.11 0.02 0.10 -0.04 2.34 2.53 1dwlA2 CYS 9 H 0.03 0.74 -0.11 -0.55 8.50 8.62 1dwlA2 CYS 9 HA 0.04 0.27 0.70 -0.75 4.58 4.83 1dwlA2 CYS 9 HB2 0.05 0.05 -0.04 -0.04 2.97 2.99 1dwlA2 CYS 9 HB3 0.04 -0.22 -0.12 -0.04 2.97 2.63 1dwlA2 ILE 10 H 0.03 0.37 -0.64 -0.55 8.25 7.46 1dwlA2 ILE 10 HA 0.02 0.32 0.41 -0.75 4.18 4.17 1dwlA2 ILE 10 HB 0.02 0.02 0.13 -0.04 1.89 2.02 1dwlA2 ILE 10 HG12 0.03 0.07 -0.01 -0.04 1.49 1.54 1dwlA2 ILE 10 HG13 0.04 -0.15 -0.17 -0.04 1.21 0.89 1dwlA2 ILE 10 HG23 0.02 0.03 0.04 -0.04 0.93 0.97 1dwlA2 ILE 10 HD13 0.03 0.01 0.01 -0.04 0.88 0.89 1dwlA2 GLY 11 H 0.02 0.31 -0.09 -0.55 8.43 8.12 1dwlA2 GLY 11 HA2 0.02 -0.08 0.30 -0.51 4.01 3.74 1dwlA2 GLY 11 HA3 0.01 0.06 0.30 -0.51 4.01 3.87 1dwlA2 CYS 12 HA 0.01 0.05 0.11 -0.75 4.58 3.99 1dwlA2 CYS 12 HB2 0.00 0.00 0.18 -0.04 2.97 3.11 1dwlA2 CYS 12 HB3 0.01 0.19 0.21 -0.04 2.97 3.34 1dwlA2 GLU 13 H 0.00 0.76 -0.71 -0.55 8.60 8.10 1dwlA2 GLU 13 HA -0.01 0.01 0.26 -0.75 4.29 3.79 1dwlA2 GLU 13 HB2 -0.00 0.03 -0.08 -0.04 2.09 2.00 1dwlA2 GLU 13 HB3 -0.01 0.06 -0.27 -0.04 1.99 1.74 1dwlA2 GLU 13 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.27 1dwlA2 GLU 13 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 1dwlA2 SER 14 H -0.02 0.74 0.68 -0.55 8.46 9.31 1dwlA2 SER 14 HA -0.04 0.06 0.36 -0.75 4.49 4.12 1dwlA2 SER 14 HB2 -0.04 -0.00 -0.03 -0.04 3.95 3.83 1dwlA2 SER 14 HB3 -0.03 0.08 0.12 -0.04 3.93 4.06 1dwlA2 CYS 15 H -0.08 0.26 -0.07 -0.55 8.50 8.07 1dwlA2 CYS 15 HA -0.14 0.10 0.40 -0.75 4.58 4.18 1dwlA2 CYS 15 HB2 -0.13 0.12 0.03 -0.04 2.97 2.95 1dwlA2 CYS 15 HB3 -0.07 0.02 0.01 -0.04 2.97 2.89 1dwlA2 VAL 16 H -0.16 0.07 -0.62 -0.55 8.24 6.98 1dwlA2 VAL 16 HA -0.75 0.13 0.37 -0.75 4.13 3.12 1dwlA2 VAL 16 HB -0.05 -0.01 -0.08 -0.04 2.12 1.94 1dwlA2 VAL 16 HG13 0.10 0.00 -0.32 -0.04 0.97 0.71 1dwlA2 VAL 16 HG23 0.09 0.02 -0.12 -0.04 0.95 0.90 1dwlA2 GLU 17 H -0.10 0.38 -0.26 -0.55 8.60 8.08 1dwlA2 GLU 17 HA -0.05 0.04 0.28 -0.75 4.29 3.81 1dwlA2 GLU 17 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.12 1dwlA2 GLU 17 HB3 -0.05 0.16 0.14 -0.04 1.99 2.20 1dwlA2 GLU 17 HG2 -0.03 0.00 0.02 -0.04 2.34 2.29 1dwlA2 GLU 17 HG3 -0.02 -0.04 0.08 -0.04 2.34 2.32 1dwlA2 LEU 18 H -0.13 0.20 -0.48 -0.55 8.37 7.42 1dwlA2 LEU 18 HA -0.06 0.10 0.57 -0.75 4.35 4.20 1dwlA2 LEU 18 HB2 -0.13 0.01 0.07 -0.04 1.64 1.55 1dwlA2 LEU 18 HB3 -0.08 -0.10 0.12 -0.04 1.64 1.54 1dwlA2 LEU 18 HG -0.06 0.21 0.04 -0.04 1.64 1.78 1dwlA2 LEU 18 HD13 -0.05 -0.04 -0.06 -0.04 0.93 0.74 1dwlA2 LEU 18 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 1dwlA2 CYS 19 H -0.18 0.35 -0.97 -0.55 8.50 7.15 1dwlA2 CYS 19 HA -0.05 0.13 0.67 -0.75 4.58 4.57 1dwlA2 CYS 19 HB2 -0.42 -0.00 0.24 -0.04 2.97 2.74 1dwlA2 CYS 19 HB3 0.03 -0.07 0.19 -0.04 2.97 3.08 1dwlA2 PRO 20 HA -0.00 0.12 -0.12 -0.51 4.44 3.93 1dwlA2 PRO 20 HB2 -0.00 -0.03 0.05 -0.04 2.28 2.26 1dwlA2 PRO 20 HB3 -0.02 0.15 0.13 -0.04 2.02 2.24 1dwlA2 PRO 20 HG2 -0.00 -0.01 -0.01 -0.04 2.03 1.96 1dwlA2 PRO 20 HG3 -0.01 0.06 0.04 -0.04 2.03 2.07 1dwlA2 PRO 20 HD2 -0.01 0.07 -0.06 -0.04 3.68 3.63 1dwlA2 PRO 20 HD3 -0.04 0.21 -0.35 -0.04 3.65 3.42 1dwlA2 GLU 21 H 0.03 0.09 -0.38 -0.55 8.60 7.79 1dwlA2 GLU 21 HA 0.03 0.16 0.72 -0.75 4.29 4.45 1dwlA2 GLU 21 HB2 0.02 -0.03 0.06 -0.04 2.09 2.09 1dwlA2 GLU 21 HB3 0.02 -0.01 0.19 -0.04 1.99 2.15 1dwlA2 GLU 21 HG2 0.01 -0.03 -0.30 -0.04 2.34 1.97 1dwlA2 GLU 21 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 1dwlA2 VAL 22 H 0.10 0.67 0.01 -0.55 8.24 8.47 1dwlA2 VAL 22 HA 0.08 0.11 0.76 -0.75 4.13 4.32 1dwlA2 VAL 22 HB 0.18 0.04 0.18 -0.04 2.12 2.47 1dwlA2 VAL 22 HG13 0.17 -0.00 0.07 -0.04 0.97 1.17 1dwlA2 VAL 22 HG23 0.05 -0.04 -0.16 -0.04 0.95 0.75 1dwlA2 PHE 23 H 0.27 0.81 0.41 -0.55 8.34 9.28 1dwlA2 PHE 23 HA -0.00 -0.02 0.96 -0.75 4.62 4.80 1dwlA2 PHE 23 HB2 -0.00 0.18 0.12 -0.04 3.15 3.40 1dwlA2 PHE 23 HB3 -0.01 0.03 0.09 -0.04 3.06 3.14 1dwlA2 PHE 23 HD2 -0.01 -0.07 -0.12 -0.04 7.28 7.04 1dwlA2 PHE 23 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.24 1dwlA2 PHE 23 HZ -0.01 0.01 -0.09 -0.04 7.32 7.19 1dwlA2 ALA 24 H 0.16 0.83 0.34 -0.55 8.40 9.19 1dwlA2 ALA 24 HA 0.06 0.23 0.35 -0.75 4.34 4.22 1dwlA2 ALA 24 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 1dwlA2 MET 25 H 0.03 0.24 0.00 -0.55 8.47 8.20 1dwlA2 MET 25 HA 0.05 0.13 0.46 -0.75 4.52 4.41 1dwlA2 MET 25 HB2 0.02 0.00 0.02 -0.04 2.15 2.15 1dwlA2 MET 25 HB3 0.02 0.04 0.18 -0.04 2.03 2.23 1dwlA2 MET 25 HG2 0.02 -0.03 0.12 -0.04 2.63 2.70 1dwlA2 MET 25 HG3 0.03 0.03 0.05 -0.04 2.56 2.62 1dwlA2 MET 25 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 1dwlA2 ILE 26 H 0.04 0.61 -0.62 -0.55 8.25 7.73 1dwlA2 ILE 26 HA 0.02 0.13 0.69 -0.75 4.18 4.27 1dwlA2 ILE 26 HB 0.02 -0.05 0.20 -0.04 1.89 2.02 1dwlA2 ILE 26 HG12 0.01 -0.02 -0.13 -0.04 1.49 1.31 1dwlA2 ILE 26 HG13 0.01 0.04 0.02 -0.04 1.21 1.24 1dwlA2 ILE 26 HG23 0.02 0.00 -0.04 -0.04 0.93 0.87 1dwlA2 ILE 26 HD13 0.01 0.00 -0.01 -0.04 0.88 0.84 1dwlA2 ASP 27 H 0.02 0.35 -0.07 -0.55 8.40 8.15 1dwlA2 ASP 27 HA 0.03 0.17 1.12 -0.75 4.63 5.20 1dwlA2 ASP 27 HB2 0.03 0.01 0.07 -0.04 2.71 2.77 1dwlA2 ASP 27 HB3 0.02 0.05 0.22 -0.04 2.70 2.95 1dwlA2 GLY 28 H 0.02 0.86 0.28 -0.55 8.43 9.04 1dwlA2 GLY 28 HA2 0.01 0.15 0.57 -0.51 4.01 4.23 1dwlA2 GLY 28 HA3 0.01 0.02 0.37 -0.51 4.01 3.90 1dwlA2 GLU 29 H 0.02 0.03 -0.71 -0.55 8.60 7.39 1dwlA2 GLU 29 HA 0.02 0.01 0.26 -0.75 4.29 3.82 1dwlA2 GLU 29 HB2 0.01 0.08 -0.25 -0.04 2.09 1.89 1dwlA2 GLU 29 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 1dwlA2 GLU 29 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 1dwlA2 GLU 29 HG3 0.01 0.13 -0.01 -0.04 2.34 2.43 1dwlA2 GLU 30 H 0.02 0.62 -0.14 -0.55 8.60 8.55 1dwlA2 GLU 30 HA 0.03 0.13 0.15 -0.75 4.29 3.84 1dwlA2 GLU 30 HB2 0.03 -0.09 0.05 -0.04 2.09 2.04 1dwlA2 GLU 30 HB3 0.02 0.11 -0.06 -0.04 1.99 2.02 1dwlA2 GLU 30 HG2 0.02 0.11 -0.10 -0.04 2.34 2.33 1dwlA2 GLU 30 HG3 0.02 -0.05 -0.18 -0.04 2.34 2.09 1dwlA2 LYS 31 H 0.02 0.21 -0.07 -0.55 8.42 8.03 1dwlA2 LYS 31 HA 0.02 0.07 0.57 -0.75 4.32 4.22 1dwlA2 LYS 31 HB2 0.01 0.05 -0.07 -0.04 1.87 1.82 1dwlA2 LYS 31 HB3 0.01 -0.04 0.00 -0.04 1.79 1.72 1dwlA2 LYS 31 HG2 -0.01 0.07 -0.22 -0.04 1.46 1.25 1dwlA2 LYS 31 HG3 -0.02 0.03 0.08 -0.04 1.46 1.51 1dwlA2 LYS 31 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.60 1dwlA2 LYS 31 HD3 -0.01 -0.04 -0.07 -0.04 1.68 1.52 1dwlA2 LYS 31 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1dwlA2 LYS 31 HE3 -0.04 -0.05 -0.08 -0.04 2.99 2.79 1dwlA2 ALA 32 H 0.04 0.36 0.20 -0.55 8.40 8.46 1dwlA2 ALA 32 HA 0.04 0.15 0.80 -0.75 4.34 4.57 1dwlA2 ALA 32 HB3 0.12 0.04 0.07 -0.04 1.41 1.60 1dwlA2 MET 33 H 0.03 0.70 0.29 -0.55 8.47 8.95 1dwlA2 MET 33 HA -0.04 0.04 0.49 -0.75 4.52 4.25 1dwlA2 MET 33 HB2 0.00 0.03 0.12 -0.04 2.15 2.26 1dwlA2 MET 33 HB3 0.02 -0.05 0.19 -0.04 2.03 2.14 1dwlA2 MET 33 HG2 -0.02 -0.07 -0.50 -0.04 2.63 2.01 1dwlA2 MET 33 HG3 -0.02 0.05 -0.10 -0.04 2.56 2.45 1dwlA2 MET 33 HE3 -0.01 0.03 -0.05 -0.04 2.10 2.03 1dwlA2 VAL 34 H -0.13 0.23 0.10 -0.55 8.24 7.89 1dwlA2 VAL 34 HA -0.23 0.04 0.95 -0.75 4.13 4.13 1dwlA2 VAL 34 HB -0.29 0.01 0.16 -0.04 2.12 1.97 1dwlA2 VAL 34 HG13 -0.49 -0.01 -0.22 -0.04 0.97 0.21 1dwlA2 VAL 34 HG23 -0.90 0.02 -0.03 -0.04 0.95 -0.00 1dwlA2 THR 35 H 0.00 0.12 -0.17 -0.55 8.28 7.69 1dwlA2 THR 35 HA -0.02 0.01 0.38 -0.75 4.39 4.00 1dwlA2 THR 35 HB 0.02 0.07 -0.22 -0.04 4.32 4.15 1dwlA2 THR 35 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 1dwlA2 ALA 36 H -0.00 0.74 -0.10 -0.55 8.40 8.50 1dwlA2 ALA 36 HA -0.01 0.20 0.81 -0.75 4.34 4.58 1dwlA2 ALA 36 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1dwlA2 PRO 37 HA -0.09 0.07 0.35 -0.51 4.44 4.27 1dwlA2 PRO 37 HB2 -0.07 0.24 0.25 -0.04 2.28 2.66 1dwlA2 PRO 37 HB3 -0.13 -0.01 0.04 -0.04 2.02 1.88 1dwlA2 PRO 37 HG2 -0.04 0.00 0.05 -0.04 2.03 2.00 1dwlA2 PRO 37 HG3 -0.06 0.03 0.05 -0.04 2.03 2.01 1dwlA2 PRO 37 HD2 -0.03 0.08 0.05 -0.04 3.68 3.74 1dwlA2 PRO 37 HD3 -0.05 0.31 -0.38 -0.04 3.65 3.49 1dwlA2 ASP 38 H -0.00 0.50 -0.21 -0.55 8.40 8.14 1dwlA2 ASP 38 HA -0.01 0.19 0.88 -0.75 4.63 4.94 1dwlA2 ASP 38 HB2 0.00 -0.09 0.01 -0.04 2.71 2.59 1dwlA2 ASP 38 HB3 0.00 0.01 -0.03 -0.04 2.70 2.63 1dwlA2 SER 39 H 0.02 0.10 0.14 -0.55 8.46 8.17 1dwlA2 SER 39 HA 0.02 -0.01 0.28 -0.75 4.49 4.02 1dwlA2 SER 39 HB2 0.05 -0.02 0.13 -0.04 3.95 4.06 1dwlA2 SER 39 HB3 0.02 0.01 0.07 -0.04 3.93 4.00 1dwlA2 THR 40 H 0.02 0.16 0.12 -0.55 8.28 8.04 1dwlA2 THR 40 HA 0.03 0.15 0.36 -0.75 4.39 4.18 1dwlA2 THR 40 HB 0.01 -0.05 0.22 -0.04 4.32 4.46 1dwlA2 THR 40 HG23 0.01 0.03 0.04 -0.04 1.22 1.27 1dwlA2 ALA 41 H 0.05 0.78 0.09 -0.55 8.40 8.77 1dwlA2 ALA 41 HA 0.01 0.07 0.68 -0.75 4.34 4.35 1dwlA2 ALA 41 HB3 0.03 0.04 0.14 -0.04 1.41 1.59 1dwlA2 GLU 42 H 0.00 0.32 0.18 -0.55 8.60 8.55 1dwlA2 GLU 42 HA 0.01 0.09 0.09 -0.75 4.29 3.73 1dwlA2 GLU 42 HB2 -0.01 0.02 0.12 -0.04 2.09 2.18 1dwlA2 GLU 42 HB3 -0.00 0.01 0.09 -0.04 1.99 2.05 1dwlA2 GLU 42 HG2 0.00 0.14 0.13 -0.04 2.34 2.57 1dwlA2 GLU 42 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 1dwlA2 CYS 43 H -0.03 0.16 -0.40 -0.55 8.50 7.69 1dwlA2 CYS 43 HA -0.04 0.04 0.47 -0.75 4.58 4.29 1dwlA2 CYS 43 HB2 -0.15 0.16 -0.15 -0.04 2.97 2.79 1dwlA2 CYS 43 HB3 -0.09 -0.02 0.06 -0.04 2.97 2.88 1dwlA2 ALA 44 H 0.01 0.73 -0.14 -0.55 8.40 8.45 1dwlA2 ALA 44 HA 0.06 0.03 0.36 -0.75 4.34 4.04 1dwlA2 ALA 44 HB3 0.23 0.05 0.02 -0.04 1.41 1.66 1dwlA2 GLN 45 H 0.02 0.21 -0.47 -0.55 8.47 7.68 1dwlA2 GLN 45 HE21 0.00 0.00 -0.04 -0.04 6.97 6.90 1dwlA2 GLN 45 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1dwlA2 GLN 45 HA 0.02 0.11 0.51 -0.75 4.36 4.25 1dwlA2 GLN 45 HB2 0.02 -0.03 -0.00 -0.04 2.15 2.10 1dwlA2 GLN 45 HB3 0.01 0.13 0.11 -0.04 2.02 2.22 1dwlA2 GLN 45 HG2 0.01 0.01 -0.05 -0.04 2.40 2.33 1dwlA2 GLN 45 HG3 0.01 0.00 0.03 -0.04 2.39 2.39 1dwlA2 ASP 46 H -0.00 0.38 -0.14 -0.55 8.40 8.09 1dwlA2 ASP 46 HA -0.00 0.07 0.44 -0.75 4.63 4.38 1dwlA2 ASP 46 HB2 -0.02 0.01 0.09 -0.04 2.71 2.75 1dwlA2 ASP 46 HB3 -0.03 0.19 0.20 -0.04 2.70 3.02 1dwlA2 ALA 47 H -0.01 0.61 -0.15 -0.55 8.40 8.31 1dwlA2 ALA 47 HA -0.00 -0.06 0.20 -0.75 4.34 3.73 1dwlA2 ALA 47 HB3 0.05 0.08 0.04 -0.04 1.41 1.54 1dwlA2 ILE 48 H 0.02 0.30 -0.59 -0.55 8.25 7.44 1dwlA2 ILE 48 HA 0.01 0.04 0.45 -0.75 4.18 3.93 1dwlA2 ILE 48 HB 0.01 0.35 0.05 -0.04 1.89 2.25 1dwlA2 ILE 48 HG12 0.01 -0.02 0.18 -0.04 1.49 1.62 1dwlA2 ILE 48 HG13 0.03 0.25 0.09 -0.04 1.21 1.54 1dwlA2 ILE 48 HG23 0.01 -0.03 -0.06 -0.04 0.93 0.81 1dwlA2 ILE 48 HD13 0.02 -0.05 0.06 -0.04 0.88 0.86 1dwlA2 ASP 49 H 0.00 0.69 -0.34 -0.55 8.40 8.21 1dwlA2 ASP 49 HA 0.01 0.04 0.73 -0.75 4.63 4.65 1dwlA2 ASP 49 HB2 0.00 0.05 0.07 -0.04 2.71 2.79 1dwlA2 ASP 49 HB3 0.00 -0.03 0.17 -0.04 2.70 2.81 1dwlA2 ALA 50 H 0.00 0.37 -0.42 -0.55 8.40 7.81 1dwlA2 ALA 50 HA 0.00 0.15 0.81 -0.75 4.34 4.55 1dwlA2 ALA 50 HB3 -0.01 -0.02 -0.06 -0.04 1.41 1.28 1dwlA2 CYS 51 H 0.00 0.70 0.13 -0.55 8.50 8.80 1dwlA2 CYS 51 HA 0.01 0.20 0.60 -0.75 4.58 4.64 1dwlA2 CYS 51 HB2 -0.00 -0.00 0.22 -0.04 2.97 3.14 1dwlA2 CYS 51 HB3 -0.02 -0.08 0.12 -0.04 2.97 2.95 1dwlA2 PRO 52 HA 0.01 0.18 0.01 -0.51 4.44 4.13 1dwlA2 PRO 52 HB2 0.01 0.02 0.14 -0.04 2.28 2.41 1dwlA2 PRO 52 HB3 0.01 0.15 -0.12 -0.04 2.02 2.02 1dwlA2 PRO 52 HG2 0.02 0.02 -0.08 -0.04 2.03 1.95 1dwlA2 PRO 52 HG3 0.02 0.05 -0.03 -0.04 2.03 2.03 1dwlA2 PRO 52 HD2 0.03 0.08 0.02 -0.04 3.68 3.77 1dwlA2 PRO 52 HD3 0.02 0.38 -0.25 -0.04 3.65 3.75 1dwlA2 VAL 53 H 0.02 0.27 -0.32 -0.55 8.24 7.65 1dwlA2 VAL 53 HA 0.04 0.16 0.75 -0.75 4.13 4.33 1dwlA2 VAL 53 HB 0.15 0.02 0.12 -0.04 2.12 2.36 1dwlA2 VAL 53 HG13 0.07 -0.00 -0.11 -0.04 0.97 0.88 1dwlA2 VAL 53 HG23 0.15 -0.02 -0.17 -0.04 0.95 0.87 1dwlA2 GLU 54 H 0.00 0.38 0.11 -0.55 8.60 8.54 1dwlA2 GLU 54 HA -0.01 0.08 0.46 -0.75 4.29 4.07 1dwlA2 GLU 54 HB2 0.00 0.12 0.02 -0.04 2.09 2.20 1dwlA2 GLU 54 HB3 -0.00 -0.06 0.14 -0.04 1.99 2.03 1dwlA2 GLU 54 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 1dwlA2 GLU 54 HG3 0.01 -0.02 -0.28 -0.04 2.34 2.01 1dwlA2 ALA 55 H -0.06 0.38 0.02 -0.55 8.40 8.19 1dwlA2 ALA 55 HA -0.35 0.06 -0.05 -0.75 4.34 3.24 1dwlA2 ALA 55 HB3 -0.26 -0.01 -0.04 -0.04 1.41 1.07 1dwlA2 ILE 56 H -0.04 0.37 -0.11 -0.55 8.25 7.92 1dwlA2 ILE 56 HA -0.05 0.09 0.88 -0.75 4.18 4.34 1dwlA2 ILE 56 HB 0.10 -0.07 0.05 -0.04 1.89 1.93 1dwlA2 ILE 56 HG12 -0.04 0.06 0.06 -0.04 1.49 1.52 1dwlA2 ILE 56 HG13 -0.01 -0.09 -0.21 -0.04 1.21 0.86 1dwlA2 ILE 56 HG23 -0.00 0.04 0.02 -0.04 0.93 0.95 1dwlA2 ILE 56 HD13 0.13 -0.03 -0.05 -0.04 0.88 0.89 1dwlA2 SER 57 H -0.03 0.69 0.16 -0.55 8.46 8.73 1dwlA2 SER 57 HA 0.00 0.12 0.74 -0.75 4.49 4.59 1dwlA2 SER 57 HB2 -0.01 -0.01 -0.24 -0.04 3.95 3.65 1dwlA2 SER 57 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.90 1dwlA2 LYS 58 H 0.01 0.32 0.18 -0.55 8.42 8.37 1dwlA2 LYS 58 HA 0.01 0.30 0.69 -0.75 4.32 4.56 1dwlA2 LYS 58 HB2 0.01 -0.07 0.00 -0.04 1.87 1.78 1dwlA2 LYS 58 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 1dwlA2 LYS 58 HG2 0.04 0.20 0.02 -0.04 1.46 1.68 1dwlA2 LYS 58 HG3 0.04 -0.04 -0.34 -0.04 1.46 1.08 1dwlA2 LYS 58 HD2 0.02 -0.07 -0.11 -0.04 1.69 1.50 1dwlA2 LYS 58 HD3 0.02 0.06 -0.05 -0.04 1.68 1.67 1dwlA2 LYS 58 HE2 0.04 -0.18 -0.25 -0.04 2.99 2.57 1dwlA2 LYS 58 HE3 0.03 -0.10 -0.27 -0.04 2.99 2.61 1dwlA2 GLU 59 H 0.00 0.29 -0.07 -0.55 8.60 8.27 1dwlA2 GLU 59 HA 0.00 0.04 0.21 -0.75 4.29 3.78 1dwlA2 GLU 59 HB2 -0.01 0.11 -0.31 -0.04 2.09 1.84 1dwlA2 GLU 59 HB3 -0.01 0.03 -0.32 -0.04 1.99 1.66 1dwlA2 GLU 59 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.28 1dwlA2 GLU 59 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.28