============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 1 0.900 6.643 52.968 18.682 -99.200 -91.000 TYR 5 0.840 8.813 45.862 23.266 -99.200 -91.000 PHE 8 1.000 17.736 43.546 16.694 -99.200 -91.000 HIS 61 0.900 8.622 37.719 28.558 -99.200 -91.000 TYR 64 0.840 18.079 37.611 30.560 -99.200 -91.000 TYR 73 0.840 16.096 39.356 19.954 -99.200 -91.000 TYR 75 0.840 12.778 43.964 18.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbiA1 HIS -1 HA -0.05 -0.02 0.14 -0.75 4.63 3.95 1xbiA1 HIS -1 HB2 -0.04 0.03 0.03 -0.04 3.26 3.24 1xbiA1 HIS -1 HB3 -0.07 -0.07 0.06 -0.04 3.20 3.07 1xbiA1 HIS -1 HD2 -0.03 0.02 0.02 -0.04 6.97 6.94 1xbiA1 HIS -1 HE1 -0.02 0.01 -0.13 -0.04 7.75 7.56 1xbiA1 MET 1 H 0.04 0.04 0.10 -0.55 8.47 8.10 1xbiA1 MET 1 HA -0.16 -0.07 0.47 -0.75 4.52 4.01 1xbiA1 MET 1 HB2 -0.07 0.12 0.31 -0.04 2.15 2.46 1xbiA1 MET 1 HB3 -0.15 0.16 0.06 -0.04 2.03 2.06 1xbiA1 MET 1 HG2 -0.04 0.04 -0.12 -0.04 2.63 2.47 1xbiA1 MET 1 HG3 -0.10 -0.00 -0.05 -0.04 2.56 2.37 1xbiA1 MET 1 HE3 -0.03 0.00 0.07 -0.04 2.10 2.10 1xbiA1 ALA 2 H -0.34 0.07 0.12 -0.55 8.40 7.70 1xbiA1 ALA 2 HA -0.19 0.09 0.58 -0.75 4.34 4.06 1xbiA1 ALA 2 HB3 -0.47 -0.01 0.14 -0.04 1.41 1.03 1xbiA1 VAL 3 H -0.08 0.09 0.16 -0.55 8.24 7.85 1xbiA1 VAL 3 HA -0.05 0.17 0.31 -0.75 4.13 3.80 1xbiA1 VAL 3 HB 0.03 -0.10 0.05 -0.04 2.12 2.06 1xbiA1 VAL 3 HG13 0.02 0.02 -0.08 -0.04 0.97 0.89 1xbiA1 VAL 3 HG23 -0.02 0.01 0.07 -0.04 0.95 0.97 1xbiA1 TYR 4 H 0.02 -0.06 -0.27 -0.55 8.29 7.43 1xbiA1 TYR 4 HA 0.02 0.19 0.40 -0.75 4.56 4.42 1xbiA1 TYR 4 HB2 0.04 0.07 0.07 -0.04 3.06 3.20 1xbiA1 TYR 4 HB3 0.01 -0.09 0.04 -0.04 2.98 2.91 1xbiA1 TYR 4 HD2 0.10 -0.04 -0.16 -0.04 7.15 7.01 1xbiA1 TYR 4 HE2 0.07 0.09 -0.03 -0.04 6.85 6.94 1xbiA1 VAL 5 H -0.37 0.42 -0.71 -0.55 8.24 7.04 1xbiA1 VAL 5 HA -0.87 0.02 0.56 -0.75 4.13 3.08 1xbiA1 VAL 5 HB -0.44 0.14 0.12 -0.04 2.12 1.89 1xbiA1 VAL 5 HG13 -0.85 -0.02 -0.08 -0.04 0.97 -0.02 1xbiA1 VAL 5 HG23 -0.74 -0.05 -0.01 -0.04 0.95 0.11 1xbiA1 LYS 6 H -0.03 0.13 0.09 -0.55 8.42 8.06 1xbiA1 LYS 6 HA 0.03 0.18 0.43 -0.75 4.32 4.21 1xbiA1 LYS 6 HB2 0.39 -0.02 -0.01 -0.04 1.87 2.19 1xbiA1 LYS 6 HB3 0.28 0.00 0.03 -0.04 1.79 2.06 1xbiA1 LYS 6 HG2 0.30 0.12 -0.02 -0.04 1.46 1.81 1xbiA1 LYS 6 HG3 0.28 0.00 -0.03 -0.04 1.46 1.67 1xbiA1 LYS 6 HD2 0.13 -0.03 -0.04 -0.04 1.69 1.71 1xbiA1 LYS 6 HD3 0.08 0.14 -0.31 -0.04 1.68 1.55 1xbiA1 LYS 6 HE2 0.16 0.03 0.01 -0.04 2.99 3.15 1xbiA1 LYS 6 HE3 0.14 -0.09 -0.03 -0.04 2.99 2.97 1xbiA1 PHE 7 H -0.51 0.13 -0.05 -0.55 8.34 7.35 1xbiA1 PHE 7 HA -0.01 0.11 0.35 -0.75 4.62 4.32 1xbiA1 PHE 7 HB2 0.02 0.10 0.10 -0.04 3.15 3.32 1xbiA1 PHE 7 HB3 0.04 0.19 0.09 -0.04 3.06 3.34 1xbiA1 PHE 7 HD2 0.08 0.07 -0.37 -0.04 7.28 7.03 1xbiA1 PHE 7 HE2 -0.16 -0.04 -0.04 -0.04 7.38 7.10 1xbiA1 PHE 7 HZ -0.46 0.23 0.04 -0.04 7.32 7.08 1xbiA1 LYS 8 H 0.14 0.22 0.09 -0.55 8.42 8.31 1xbiA1 LYS 8 HA -0.04 0.04 0.80 -0.75 4.32 4.37 1xbiA1 LYS 8 HB2 0.01 0.04 0.04 -0.04 1.87 1.91 1xbiA1 LYS 8 HB3 0.05 0.04 0.15 -0.04 1.79 1.99 1xbiA1 LYS 8 HG2 0.01 -0.01 -0.10 -0.04 1.46 1.32 1xbiA1 LYS 8 HG3 0.03 -0.04 -0.48 -0.04 1.46 0.93 1xbiA1 LYS 8 HD2 -0.05 0.01 0.00 -0.04 1.69 1.61 1xbiA1 LYS 8 HD3 -0.02 0.04 -0.05 -0.04 1.68 1.61 1xbiA1 LYS 8 HE2 -0.01 -0.08 -0.09 -0.04 2.99 2.77 1xbiA1 LYS 8 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 1xbiA1 VAL 9 H 0.03 0.18 0.13 -0.55 8.24 8.02 1xbiA1 VAL 9 HA 0.13 0.24 0.93 -0.75 4.13 4.68 1xbiA1 VAL 9 HB 0.10 -0.04 0.17 -0.04 2.12 2.31 1xbiA1 VAL 9 HG13 0.09 0.02 -0.05 -0.04 0.97 0.99 1xbiA1 VAL 9 HG23 0.26 -0.03 -0.04 -0.04 0.95 1.09 1xbiA1 PRO 10 HA 0.02 0.14 0.52 -0.51 4.44 4.61 1xbiA1 PRO 10 HB2 0.02 -0.12 0.08 -0.04 2.28 2.22 1xbiA1 PRO 10 HB3 0.02 0.13 0.09 -0.04 2.02 2.23 1xbiA1 PRO 10 HG2 0.03 -0.10 0.09 -0.04 2.03 2.01 1xbiA1 PRO 10 HG3 0.03 0.16 0.08 -0.04 2.03 2.25 1xbiA1 PRO 10 HD2 0.06 0.10 0.24 -0.04 3.68 4.04 1xbiA1 PRO 10 HD3 0.06 0.40 0.11 -0.04 3.65 4.18 1xbiA1 GLU 11 H 0.01 0.22 0.19 -0.55 8.60 8.47 1xbiA1 GLU 11 HA 0.01 0.04 0.28 -0.75 4.29 3.86 1xbiA1 GLU 11 HB2 0.00 0.01 0.11 -0.04 2.09 2.16 1xbiA1 GLU 11 HB3 -0.00 0.04 0.16 -0.04 1.99 2.15 1xbiA1 GLU 11 HG2 0.00 -0.02 -0.10 -0.04 2.34 2.19 1xbiA1 GLU 11 HG3 0.00 -0.00 -0.10 -0.04 2.34 2.21 1xbiA1 GLU 12 H 0.01 0.09 -0.22 -0.55 8.60 7.94 1xbiA1 GLU 12 HA 0.01 0.11 0.38 -0.75 4.29 4.04 1xbiA1 GLU 12 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 1xbiA1 GLU 12 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 1xbiA1 GLU 12 HG2 0.01 0.04 0.01 -0.04 2.34 2.35 1xbiA1 GLU 12 HG3 0.01 0.02 -0.09 -0.04 2.34 2.23 1xbiA1 ILE 13 H 0.02 0.19 -0.21 -0.55 8.25 7.71 1xbiA1 ILE 13 HA 0.02 0.06 0.33 -0.75 4.18 3.83 1xbiA1 ILE 13 HB 0.04 0.07 0.06 -0.04 1.89 2.02 1xbiA1 ILE 13 HG12 0.02 -0.12 -0.00 -0.04 1.49 1.35 1xbiA1 ILE 13 HG13 0.02 0.11 -0.01 -0.04 1.21 1.28 1xbiA1 ILE 13 HG23 0.04 0.01 -0.11 -0.04 0.93 0.83 1xbiA1 ILE 13 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 1xbiA1 GLN 14 H 0.03 0.55 -0.09 -0.55 8.47 8.42 1xbiA1 GLN 14 HA 0.04 0.06 0.65 -0.75 4.36 4.35 1xbiA1 GLN 14 HB2 0.02 0.06 0.10 -0.04 2.15 2.29 1xbiA1 GLN 14 HB3 0.03 -0.18 0.11 -0.04 2.02 1.94 1xbiA1 GLN 14 HG2 0.06 0.24 0.12 -0.04 2.40 2.77 1xbiA1 GLN 14 HG3 0.04 0.23 -0.29 -0.04 2.39 2.32 1xbiA1 GLN 14 HE21 0.00 -0.08 0.01 -0.04 6.97 6.85 1xbiA1 GLN 14 HE22 0.03 0.66 0.04 -0.04 7.69 8.38 1xbiA1 LYS 15 H 0.02 0.59 -0.22 -0.55 8.42 8.25 1xbiA1 LYS 15 HA 0.01 -0.03 0.51 -0.75 4.32 4.06 1xbiA1 LYS 15 HB2 0.01 -0.01 0.13 -0.04 1.87 1.96 1xbiA1 LYS 15 HB3 0.01 0.20 0.16 -0.04 1.79 2.12 1xbiA1 LYS 15 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.41 1xbiA1 LYS 15 HG3 0.01 0.00 -0.25 -0.04 1.46 1.18 1xbiA1 LYS 15 HD2 0.01 -0.07 0.10 -0.04 1.69 1.68 1xbiA1 LYS 15 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 1xbiA1 LYS 15 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 1xbiA1 LYS 15 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1xbiA1 GLU 16 H 0.01 0.41 -0.09 -0.55 8.60 8.39 1xbiA1 GLU 16 HA 0.01 0.03 0.50 -0.75 4.29 4.07 1xbiA1 GLU 16 HB2 0.01 0.10 0.11 -0.04 2.09 2.28 1xbiA1 GLU 16 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.89 1xbiA1 GLU 16 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 1xbiA1 GLU 16 HG3 0.01 0.12 0.06 -0.04 2.34 2.48 1xbiA1 LEU 17 H 0.02 0.58 -0.21 -0.55 8.37 8.21 1xbiA1 LEU 17 HA 0.01 0.01 0.50 -0.75 4.35 4.12 1xbiA1 LEU 17 HB2 0.02 0.09 0.11 -0.04 1.64 1.82 1xbiA1 LEU 17 HB3 0.02 -0.07 -0.16 -0.04 1.64 1.39 1xbiA1 LEU 17 HG 0.02 0.12 -0.04 -0.04 1.64 1.70 1xbiA1 LEU 17 HD13 0.04 -0.04 -0.15 -0.04 0.93 0.74 1xbiA1 LEU 17 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 1xbiA1 LEU 18 H 0.02 0.58 -0.04 -0.55 8.37 8.38 1xbiA1 LEU 18 HA 0.01 -0.01 0.52 -0.75 4.35 4.12 1xbiA1 LEU 18 HB2 0.01 0.11 0.13 -0.04 1.64 1.85 1xbiA1 LEU 18 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 1xbiA1 LEU 18 HG 0.02 0.12 0.04 -0.04 1.64 1.78 1xbiA1 LEU 18 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 1xbiA1 LEU 18 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 1xbiA1 ASP 19 H 0.01 0.57 -0.27 -0.55 8.40 8.17 1xbiA1 ASP 19 HA 0.01 0.05 0.33 -0.75 4.63 4.26 1xbiA1 ASP 19 HB2 0.01 0.08 0.17 -0.04 2.71 2.93 1xbiA1 ASP 19 HB3 0.01 -0.05 -0.01 -0.04 2.70 2.60 1xbiA1 ALA 20 H 0.01 0.50 -0.25 -0.55 8.40 8.11 1xbiA1 ALA 20 HA 0.00 -0.07 0.38 -0.75 4.34 3.90 1xbiA1 ALA 20 HB3 0.01 0.01 -0.00 -0.04 1.41 1.38 1xbiA1 VAL 21 H 0.01 0.49 -0.19 -0.55 8.24 8.00 1xbiA1 VAL 21 HA 0.01 -0.04 0.53 -0.75 4.13 3.87 1xbiA1 VAL 21 HB 0.01 0.12 0.09 -0.04 2.12 2.30 1xbiA1 VAL 21 HG13 0.01 0.04 -0.33 -0.04 0.97 0.64 1xbiA1 VAL 21 HG23 0.01 0.01 -0.07 -0.04 0.95 0.85 1xbiA1 ALA 22 H 0.01 0.39 -0.20 -0.55 8.40 8.05 1xbiA1 ALA 22 HA 0.01 0.24 0.31 -0.75 4.34 4.14 1xbiA1 ALA 22 HB3 0.01 -0.04 0.14 -0.04 1.41 1.48 1xbiA1 LYS 23 H 0.00 0.29 -0.25 -0.55 8.42 7.91 1xbiA1 LYS 23 HA 0.00 0.21 0.80 -0.75 4.32 4.59 1xbiA1 LYS 23 HB2 0.00 -0.05 0.15 -0.04 1.87 1.93 1xbiA1 LYS 23 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 1xbiA1 LYS 23 HG2 0.00 0.19 0.10 -0.04 1.46 1.71 1xbiA1 LYS 23 HG3 0.00 -0.21 -0.14 -0.04 1.46 1.07 1xbiA1 LYS 23 HD2 0.00 -0.12 -0.08 -0.04 1.69 1.45 1xbiA1 LYS 23 HD3 0.00 -0.01 -0.10 -0.04 1.68 1.53 1xbiA1 LYS 23 HE2 0.00 0.04 -0.04 -0.04 2.99 2.96 1xbiA1 LYS 23 HE3 0.00 0.04 -0.13 -0.04 2.99 2.86 1xbiA1 ALA 24 H 0.00 0.43 -0.38 -0.55 8.40 7.90 1xbiA1 ALA 24 HA 0.00 -0.32 0.51 -0.75 4.34 3.77 1xbiA1 ALA 24 HB3 0.00 0.04 0.05 -0.04 1.41 1.47 1xbiA1 GLN 25 H 0.00 0.32 0.13 -0.55 8.47 8.38 1xbiA1 GLN 25 HA 0.00 0.15 0.54 -0.75 4.36 4.30 1xbiA1 GLN 25 HB2 0.00 -0.04 0.02 -0.04 2.15 2.09 1xbiA1 GLN 25 HB3 0.00 -0.04 0.03 -0.04 2.02 1.96 1xbiA1 GLN 25 HG2 0.00 0.00 -0.27 -0.04 2.40 2.09 1xbiA1 GLN 25 HG3 0.00 0.00 -0.03 -0.04 2.39 2.32 1xbiA1 GLN 25 HE21 0.00 -0.04 -0.07 -0.04 6.97 6.83 1xbiA1 GLN 25 HE22 0.00 0.22 -0.04 -0.04 7.69 7.83 1xbiA1 LYS 26 H 0.00 0.39 0.24 -0.55 8.42 8.50 1xbiA1 LYS 26 HA 0.00 0.16 0.65 -0.75 4.32 4.38 1xbiA1 LYS 26 HB2 0.00 0.12 -0.01 -0.04 1.87 1.94 1xbiA1 LYS 26 HB3 0.00 -0.12 0.10 -0.04 1.79 1.73 1xbiA1 LYS 26 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.37 1xbiA1 LYS 26 HG3 0.00 -0.01 -0.20 -0.04 1.46 1.21 1xbiA1 LYS 26 HD2 0.00 0.05 0.18 -0.04 1.69 1.88 1xbiA1 LYS 26 HD3 0.00 -0.01 0.06 -0.04 1.68 1.69 1xbiA1 LYS 26 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.88 1xbiA1 LYS 26 HE3 0.00 0.21 0.05 -0.04 2.99 3.21 1xbiA1 ILE 27 H 0.00 0.33 0.18 -0.55 8.25 8.21 1xbiA1 ILE 27 HA 0.00 0.18 1.03 -0.75 4.18 4.64 1xbiA1 ILE 27 HB 0.00 0.01 0.02 -0.04 1.89 1.88 1xbiA1 ILE 27 HG12 0.00 0.01 -0.06 -0.04 1.49 1.41 1xbiA1 ILE 27 HG13 0.00 -0.08 -0.37 -0.04 1.21 0.72 1xbiA1 ILE 27 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.66 1xbiA1 ILE 27 HD13 0.01 0.06 -0.07 -0.04 0.88 0.83 1xbiA1 LYS 28 H 0.00 0.54 0.36 -0.55 8.42 8.77 1xbiA1 LYS 28 HA 0.00 0.22 0.99 -0.75 4.32 4.78 1xbiA1 LYS 28 HB2 0.00 -0.07 -0.05 -0.04 1.87 1.72 1xbiA1 LYS 28 HB3 0.00 -0.08 -0.19 -0.04 1.79 1.48 1xbiA1 LYS 28 HG2 0.00 -0.02 -0.28 -0.04 1.46 1.12 1xbiA1 LYS 28 HG3 0.00 0.04 -0.11 -0.04 1.46 1.36 1xbiA1 LYS 28 HD2 0.00 -0.07 -0.00 -0.04 1.69 1.58 1xbiA1 LYS 28 HD3 0.00 0.15 0.01 -0.04 1.68 1.80 1xbiA1 LYS 28 HE2 0.00 0.01 -0.11 -0.04 2.99 2.85 1xbiA1 LYS 28 HE3 0.00 0.00 -0.08 -0.04 2.99 2.88 1xbiA1 LYS 29 H 0.00 0.22 0.14 -0.55 8.42 8.24 1xbiA1 LYS 29 HA 0.00 0.23 1.09 -0.75 4.32 4.89 1xbiA1 LYS 29 HB2 0.00 -0.01 0.12 -0.04 1.87 1.95 1xbiA1 LYS 29 HB3 0.01 -0.02 0.04 -0.04 1.79 1.77 1xbiA1 LYS 29 HG2 0.01 0.05 -0.10 -0.04 1.46 1.37 1xbiA1 LYS 29 HG3 0.00 -0.09 -0.42 -0.04 1.46 0.91 1xbiA1 LYS 29 HD2 0.00 -0.09 -0.01 -0.04 1.69 1.55 1xbiA1 LYS 29 HD3 0.01 0.03 -0.07 -0.04 1.68 1.61 1xbiA1 LYS 29 HE2 0.00 0.41 0.02 -0.04 2.99 3.38 1xbiA1 LYS 29 HE3 0.00 -0.04 -0.08 -0.04 2.99 2.83 1xbiA1 GLY 30 H 0.00 0.70 0.32 -0.55 8.43 8.91 1xbiA1 GLY 30 HA2 0.00 -0.14 0.48 -0.51 4.01 3.85 1xbiA1 GLY 30 HA3 0.01 0.17 0.56 -0.51 4.01 4.23 1xbiA1 ALA 31 H 0.01 0.15 0.17 -0.55 8.40 8.17 1xbiA1 ALA 31 HA 0.01 0.07 0.21 -0.75 4.34 3.87 1xbiA1 ALA 31 HB3 0.04 0.04 0.11 -0.04 1.41 1.56 1xbiA1 ASN 32 H 0.02 0.07 -0.12 -0.55 8.53 7.95 1xbiA1 ASN 32 HA 0.03 0.13 0.25 -0.75 4.76 4.41 1xbiA1 ASN 32 HB2 0.00 0.00 0.10 -0.04 2.88 2.95 1xbiA1 ASN 32 HB3 0.01 -0.02 0.10 -0.04 2.79 2.84 1xbiA1 ASN 32 HD21 -0.01 0.05 -0.01 -0.04 7.03 7.02 1xbiA1 ASN 32 HD22 -0.01 0.00 0.02 -0.04 7.74 7.72 1xbiA1 GLU 33 H 0.01 0.16 -0.15 -0.55 8.60 8.08 1xbiA1 GLU 33 HA 0.01 0.08 0.42 -0.75 4.29 4.04 1xbiA1 GLU 33 HB2 0.01 0.22 -0.02 -0.04 2.09 2.26 1xbiA1 GLU 33 HB3 0.01 -0.03 -0.07 -0.04 1.99 1.86 1xbiA1 GLU 33 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 1xbiA1 GLU 33 HG3 0.00 0.04 0.06 -0.04 2.34 2.40 1xbiA1 VAL 34 H 0.01 0.58 -0.31 -0.55 8.24 7.97 1xbiA1 VAL 34 HA 0.00 0.03 0.47 -0.75 4.13 3.87 1xbiA1 VAL 34 HB -0.01 0.02 -0.14 -0.04 2.12 1.95 1xbiA1 VAL 34 HG13 -0.03 0.00 -0.32 -0.04 0.97 0.58 1xbiA1 VAL 34 HG23 -0.00 -0.02 -0.44 -0.04 0.95 0.44 1xbiA1 THR 35 H 0.04 0.63 -0.18 -0.55 8.28 8.21 1xbiA1 THR 35 HA 0.03 0.03 0.38 -0.75 4.39 4.08 1xbiA1 THR 35 HB 0.07 0.13 0.20 -0.04 4.32 4.68 1xbiA1 THR 35 HG23 0.11 -0.01 -0.07 -0.04 1.22 1.20 1xbiA1 LYS 36 H 0.02 0.45 -0.21 -0.55 8.42 8.12 1xbiA1 LYS 36 HA 0.01 0.01 0.28 -0.75 4.32 3.87 1xbiA1 LYS 36 HB2 0.01 0.07 0.14 -0.04 1.87 2.04 1xbiA1 LYS 36 HB3 0.01 -0.01 -0.05 -0.04 1.79 1.69 1xbiA1 LYS 36 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 1xbiA1 LYS 36 HG3 0.01 0.08 0.05 -0.04 1.46 1.56 1xbiA1 LYS 36 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.54 1xbiA1 LYS 36 HD3 0.00 0.00 -0.03 -0.04 1.68 1.62 1xbiA1 LYS 36 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1xbiA1 LYS 36 HE3 0.00 -0.04 -0.06 -0.04 2.99 2.85 1xbiA1 ALA 37 H 0.01 0.47 -0.31 -0.55 8.40 8.03 1xbiA1 ALA 37 HA 0.00 0.01 0.47 -0.75 4.34 4.07 1xbiA1 ALA 37 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 1xbiA1 VAL 38 H 0.00 0.52 -0.20 -0.55 8.24 8.01 1xbiA1 VAL 38 HA -0.00 0.03 0.41 -0.75 4.13 3.82 1xbiA1 VAL 38 HB -0.00 0.06 0.09 -0.04 2.12 2.22 1xbiA1 VAL 38 HG13 -0.02 0.00 -0.25 -0.04 0.97 0.67 1xbiA1 VAL 38 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.81 1xbiA1 GLU 39 H 0.01 0.52 -0.15 -0.55 8.60 8.43 1xbiA1 GLU 39 HA 0.01 0.03 0.24 -0.75 4.29 3.82 1xbiA1 GLU 39 HB2 0.01 0.00 0.10 -0.04 2.09 2.16 1xbiA1 GLU 39 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 1xbiA1 GLU 39 HG2 0.03 0.05 0.06 -0.04 2.34 2.43 1xbiA1 GLU 39 HG3 0.02 0.00 -0.03 -0.04 2.34 2.29 1xbiA1 ARG 40 H 0.01 0.40 -0.30 -0.55 8.46 8.01 1xbiA1 ARG 40 HA 0.00 0.07 0.49 -0.75 4.34 4.15 1xbiA1 ARG 40 HB2 0.00 0.00 0.09 -0.04 1.90 1.95 1xbiA1 ARG 40 HB3 0.00 0.02 0.09 -0.04 1.80 1.87 1xbiA1 ARG 40 HG2 0.00 -0.01 -0.07 -0.04 1.67 1.55 1xbiA1 ARG 40 HG3 0.00 -0.00 0.10 -0.04 1.67 1.73 1xbiA1 ARG 40 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 1xbiA1 ARG 40 HD3 0.00 0.00 -0.05 -0.04 3.22 3.14 1xbiA1 GLY 41 H 0.00 0.31 -0.38 -0.55 8.43 7.82 1xbiA1 GLY 41 HA2 -0.00 0.10 0.29 -0.51 4.01 3.89 1xbiA1 GLY 41 HA3 -0.00 0.06 0.51 -0.51 4.01 4.08 1xbiA1 ILE 42 H 0.00 0.31 -0.02 -0.55 8.25 7.99 1xbiA1 ILE 42 HA 0.00 0.21 0.77 -0.75 4.18 4.41 1xbiA1 ILE 42 HB 0.00 -0.06 0.02 -0.04 1.89 1.81 1xbiA1 ILE 42 HG12 0.00 0.05 0.01 -0.04 1.49 1.50 1xbiA1 ILE 42 HG13 0.00 -0.02 -0.16 -0.04 1.21 0.98 1xbiA1 ILE 42 HG23 0.00 0.02 -0.15 -0.04 0.93 0.76 1xbiA1 ILE 42 HD13 0.00 -0.03 -0.09 -0.04 0.88 0.73 1xbiA1 ALA 43 H 0.00 0.17 -0.21 -0.55 8.40 7.82 1xbiA1 ALA 43 HA 0.00 0.12 0.72 -0.75 4.34 4.42 1xbiA1 ALA 43 HB3 0.00 -0.04 -0.19 -0.04 1.41 1.14 1xbiA1 LYS 44 H 0.00 0.65 0.30 -0.55 8.42 8.82 1xbiA1 LYS 44 HA 0.01 0.22 0.68 -0.75 4.32 4.47 1xbiA1 LYS 44 HB2 0.00 0.01 0.06 -0.04 1.87 1.90 1xbiA1 LYS 44 HB3 0.00 -0.11 0.03 -0.04 1.79 1.68 1xbiA1 LYS 44 HG2 0.00 0.02 -0.05 -0.04 1.46 1.39 1xbiA1 LYS 44 HG3 0.00 0.22 0.01 -0.04 1.46 1.65 1xbiA1 LYS 44 HD2 0.00 -0.17 -0.08 -0.04 1.69 1.41 1xbiA1 LYS 44 HD3 0.00 -0.08 -0.01 -0.04 1.68 1.55 1xbiA1 LYS 44 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 1xbiA1 LYS 44 HE3 0.00 0.32 0.15 -0.04 2.99 3.42 1xbiA1 LEU 45 H 0.01 0.17 0.05 -0.55 8.37 8.05 1xbiA1 LEU 45 HA 0.02 0.35 0.69 -0.75 4.35 4.66 1xbiA1 LEU 45 HB2 0.01 0.09 -0.30 -0.04 1.64 1.40 1xbiA1 LEU 45 HB3 0.01 -0.15 -0.09 -0.04 1.64 1.38 1xbiA1 LEU 45 HG 0.01 -0.01 -0.42 -0.04 1.64 1.18 1xbiA1 LEU 45 HD13 0.01 0.03 -0.24 -0.04 0.93 0.69 1xbiA1 LEU 45 HD23 0.00 -0.03 -0.17 -0.04 0.89 0.65 1xbiA1 VAL 46 H 0.05 0.70 0.31 -0.55 8.24 8.74 1xbiA1 VAL 46 HA 0.00 0.19 1.01 -0.75 4.13 4.58 1xbiA1 VAL 46 HB 0.05 0.07 0.06 -0.04 2.12 2.26 1xbiA1 VAL 46 HG13 -0.04 -0.03 -0.23 -0.04 0.97 0.63 1xbiA1 VAL 46 HG23 -0.00 -0.01 -0.20 -0.04 0.95 0.69 1xbiA1 ILE 47 H -0.00 0.73 0.32 -0.55 8.25 8.75 1xbiA1 ILE 47 HA -0.03 0.22 0.91 -0.75 4.18 4.53 1xbiA1 ILE 47 HB 0.01 -0.08 0.10 -0.04 1.89 1.88 1xbiA1 ILE 47 HG12 0.01 0.00 -0.21 -0.04 1.49 1.25 1xbiA1 ILE 47 HG13 0.00 0.00 -0.35 -0.04 1.21 0.82 1xbiA1 ILE 47 HG23 0.02 -0.02 -0.28 -0.04 0.93 0.61 1xbiA1 ILE 47 HD13 0.01 -0.00 -0.27 -0.04 0.88 0.58 1xbiA1 ILE 48 H -0.09 0.69 0.39 -0.55 8.25 8.69 1xbiA1 ILE 48 HA 0.02 0.12 1.10 -0.75 4.18 4.67 1xbiA1 ILE 48 HB -0.01 0.01 0.11 -0.04 1.89 1.96 1xbiA1 ILE 48 HG12 -0.07 -0.05 -0.13 -0.04 1.49 1.20 1xbiA1 ILE 48 HG13 -0.10 0.01 -0.25 -0.04 1.21 0.83 1xbiA1 ILE 48 HG23 0.15 0.05 0.00 -0.04 0.93 1.09 1xbiA1 ILE 48 HD13 -0.13 0.02 -0.11 -0.04 0.88 0.62 1xbiA1 ALA 49 H 0.09 0.54 0.17 -0.55 8.40 8.65 1xbiA1 ALA 49 HA 0.14 0.22 0.75 -0.75 4.34 4.70 1xbiA1 ALA 49 HB3 0.09 -0.04 -0.04 -0.04 1.41 1.37 1xbiA1 GLU 50 H 0.13 0.44 0.23 -0.55 8.60 8.85 1xbiA1 GLU 50 HA 0.10 0.12 0.53 -0.75 4.29 4.29 1xbiA1 GLU 50 HB2 0.06 0.07 0.16 -0.04 2.09 2.34 1xbiA1 GLU 50 HB3 0.07 -0.05 0.12 -0.04 1.99 2.09 1xbiA1 GLU 50 HG2 -0.15 0.04 -0.03 -0.04 2.34 2.15 1xbiA1 GLU 50 HG3 0.09 0.07 -0.13 -0.04 2.34 2.33 1xbiA1 ASP 51 H 0.16 -0.01 -0.17 -0.55 8.40 7.83 1xbiA1 ASP 51 HA 0.23 0.27 0.83 -0.75 4.63 5.21 1xbiA1 ASP 51 HB2 0.13 0.02 0.23 -0.04 2.71 3.05 1xbiA1 ASP 51 HB3 0.15 0.11 0.12 -0.04 2.70 3.04 1xbiA1 VAL 52 H 0.27 0.25 -0.33 -0.55 8.24 7.88 1xbiA1 VAL 52 HA 0.07 -0.01 0.32 -0.75 4.13 3.76 1xbiA1 VAL 52 HB 0.04 0.05 0.04 -0.04 2.12 2.21 1xbiA1 VAL 52 HG13 -0.02 0.01 -0.19 -0.04 0.97 0.73 1xbiA1 VAL 52 HG23 0.07 -0.01 -0.00 -0.04 0.95 0.97 1xbiA1 LYS 53 H 0.04 0.28 0.15 -0.55 8.42 8.34 1xbiA1 LYS 53 HA 0.04 -0.08 0.44 -0.75 4.32 3.97 1xbiA1 LYS 53 HB2 0.03 0.02 0.12 -0.04 1.87 2.00 1xbiA1 LYS 53 HB3 0.02 0.00 0.03 -0.04 1.79 1.80 1xbiA1 LYS 53 HG2 0.05 0.17 -0.26 -0.04 1.46 1.37 1xbiA1 LYS 53 HG3 0.05 0.00 -0.23 -0.04 1.46 1.24 1xbiA1 LYS 53 HD2 0.02 0.02 -0.01 -0.04 1.69 1.67 1xbiA1 LYS 53 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1xbiA1 LYS 53 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.90 1xbiA1 LYS 53 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1xbiA1 PRO 54 HA 0.02 0.08 0.42 -0.51 4.44 4.46 1xbiA1 PRO 54 HB2 0.00 -0.08 0.07 -0.04 2.28 2.24 1xbiA1 PRO 54 HB3 0.01 0.12 0.15 -0.04 2.02 2.25 1xbiA1 PRO 54 HG2 -0.00 -0.04 0.11 -0.04 2.03 2.06 1xbiA1 PRO 54 HG3 0.00 0.11 0.11 -0.04 2.03 2.21 1xbiA1 PRO 54 HD2 0.00 0.09 0.45 -0.04 3.68 4.18 1xbiA1 PRO 54 HD3 0.01 0.13 0.13 -0.04 3.65 3.87 1xbiA1 GLU 55 H 0.04 0.22 0.17 -0.55 8.60 8.49 1xbiA1 GLU 55 HA 0.04 0.20 0.39 -0.75 4.29 4.16 1xbiA1 GLU 55 HB2 0.08 -0.01 0.13 -0.04 2.09 2.26 1xbiA1 GLU 55 HB3 0.26 -0.02 0.07 -0.04 1.99 2.26 1xbiA1 GLU 55 HG2 0.25 0.00 0.15 -0.04 2.34 2.70 1xbiA1 GLU 55 HG3 0.07 0.00 0.18 -0.04 2.34 2.55 1xbiA1 GLU 56 H 0.01 0.10 -0.25 -0.55 8.60 7.90 1xbiA1 GLU 56 HA 0.01 0.02 0.42 -0.75 4.29 3.98 1xbiA1 GLU 56 HB2 0.00 0.03 0.08 -0.04 2.09 2.16 1xbiA1 GLU 56 HB3 -0.01 0.00 0.01 -0.04 1.99 1.96 1xbiA1 GLU 56 HG2 -0.02 0.03 -0.16 -0.04 2.34 2.15 1xbiA1 GLU 56 HG3 -0.01 0.00 0.06 -0.04 2.34 2.35 1xbiA1 VAL 57 H -0.03 0.44 -0.49 -0.55 8.24 7.62 1xbiA1 VAL 57 HA 0.00 0.05 0.34 -0.75 4.13 3.77 1xbiA1 VAL 57 HB -0.04 0.00 -0.05 -0.04 2.12 1.99 1xbiA1 VAL 57 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 1xbiA1 VAL 57 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.89 1xbiA1 VAL 58 H -0.18 0.36 -0.15 -0.55 8.24 7.72 1xbiA1 VAL 58 HA -0.13 0.17 0.85 -0.75 4.13 4.26 1xbiA1 VAL 58 HB -0.26 0.01 0.12 -0.04 2.12 1.95 1xbiA1 VAL 58 HG13 -0.10 0.00 -0.12 -0.04 0.97 0.71 1xbiA1 VAL 58 HG23 -0.78 0.03 -0.05 -0.04 0.95 0.11 1xbiA1 ALA 59 H -0.06 0.27 -0.06 -0.55 8.40 8.01 1xbiA1 ALA 59 HA -0.06 0.06 0.26 -0.75 4.34 3.85 1xbiA1 ALA 59 HB3 0.03 0.01 -0.01 -0.04 1.41 1.41 1xbiA1 HIS 60 H 0.25 0.12 -0.46 -0.55 8.41 7.77 1xbiA1 HIS 60 HA -0.01 0.11 0.43 -0.75 4.63 4.41 1xbiA1 HIS 60 HB2 0.00 0.02 0.03 -0.04 3.26 3.27 1xbiA1 HIS 60 HB3 -0.03 -0.00 -0.00 -0.04 3.20 3.12 1xbiA1 HIS 60 HD2 -0.01 0.01 -0.16 -0.04 6.97 6.77 1xbiA1 HIS 60 HE1 -0.05 0.21 0.01 -0.04 7.75 7.88 1xbiA1 LEU 61 H -0.42 0.54 -0.24 -0.55 8.37 7.70 1xbiA1 LEU 61 HA -0.33 0.01 0.27 -0.75 4.35 3.55 1xbiA1 LEU 61 HB2 -0.30 0.23 0.12 -0.04 1.64 1.65 1xbiA1 LEU 61 HB3 -0.25 -0.01 -0.12 -0.04 1.64 1.22 1xbiA1 LEU 61 HG -0.81 -0.06 -0.03 -0.04 1.64 0.70 1xbiA1 LEU 61 HD13 -0.15 -0.02 -0.05 -0.04 0.93 0.67 1xbiA1 LEU 61 HD23 -0.17 0.00 -0.13 -0.04 0.89 0.56 1xbiA1 PRO 62 HA -1.00 0.07 0.53 -0.51 4.44 3.53 1xbiA1 PRO 62 HB2 0.02 0.02 0.06 -0.04 2.28 2.34 1xbiA1 PRO 62 HB3 -0.06 0.04 0.07 -0.04 2.02 2.03 1xbiA1 PRO 62 HG2 0.20 0.29 0.14 -0.04 2.03 2.62 1xbiA1 PRO 62 HG3 0.03 -0.02 0.05 -0.04 2.03 2.06 1xbiA1 PRO 62 HD2 -0.03 0.26 -0.09 -0.04 3.68 3.78 1xbiA1 PRO 62 HD3 -0.12 0.11 0.09 -0.04 3.65 3.69 1xbiA1 TYR 63 H 0.08 0.20 -0.25 -0.55 8.29 7.77 1xbiA1 TYR 63 HA -0.02 0.05 0.37 -0.75 4.56 4.21 1xbiA1 TYR 63 HB2 0.00 0.00 0.07 -0.04 3.06 3.09 1xbiA1 TYR 63 HB3 -0.01 0.08 0.08 -0.04 2.98 3.09 1xbiA1 TYR 63 HD2 0.01 0.02 -0.11 -0.04 7.15 7.03 1xbiA1 TYR 63 HE2 0.01 0.00 -0.05 -0.04 6.85 6.78 1xbiA1 LEU 64 H 0.07 0.41 -0.13 -0.55 8.37 8.17 1xbiA1 LEU 64 HA -0.04 0.02 0.41 -0.75 4.35 4.00 1xbiA1 LEU 64 HB2 0.11 -0.02 0.07 -0.04 1.64 1.76 1xbiA1 LEU 64 HB3 -0.04 0.05 0.12 -0.04 1.64 1.73 1xbiA1 LEU 64 HG -0.02 0.05 -0.35 -0.04 1.64 1.28 1xbiA1 LEU 64 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 1xbiA1 LEU 64 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 1xbiA1 CYS 65 H -0.17 0.65 -0.14 -0.55 8.50 8.29 1xbiA1 CYS 65 HA -0.05 0.01 0.39 -0.75 4.58 4.18 1xbiA1 CYS 65 HB2 -0.39 0.05 0.12 -0.04 2.97 2.71 1xbiA1 CYS 65 HB3 0.05 0.29 -0.09 -0.04 2.97 3.18 1xbiA1 GLU 66 H -0.12 0.62 -0.05 -0.55 8.60 8.51 1xbiA1 GLU 66 HA 0.04 0.03 0.47 -0.75 4.29 4.08 1xbiA1 GLU 66 HB2 -0.11 0.10 0.19 -0.04 2.09 2.23 1xbiA1 GLU 66 HB3 -0.03 -0.05 -0.01 -0.04 1.99 1.87 1xbiA1 GLU 66 HG2 0.16 -0.03 0.03 -0.04 2.34 2.46 1xbiA1 GLU 66 HG3 0.15 0.05 0.08 -0.04 2.34 2.58 1xbiA1 GLU 67 H -0.22 0.55 -0.23 -0.55 8.60 8.16 1xbiA1 GLU 67 HA -0.16 -0.02 0.31 -0.75 4.29 3.67 1xbiA1 GLU 67 HB2 -0.26 0.10 0.11 -0.04 2.09 2.00 1xbiA1 GLU 67 HB3 -0.18 -0.06 0.03 -0.04 1.99 1.74 1xbiA1 GLU 67 HG2 -0.84 0.11 0.06 -0.04 2.34 1.63 1xbiA1 GLU 67 HG3 -1.00 -0.10 -0.02 -0.04 2.34 1.17 1xbiA1 LYS 68 H -0.07 0.31 -0.42 -0.55 8.42 7.69 1xbiA1 LYS 68 HA -0.03 0.08 0.70 -0.75 4.32 4.32 1xbiA1 LYS 68 HB2 -0.03 0.01 0.10 -0.04 1.87 1.91 1xbiA1 LYS 68 HB3 -0.01 -0.01 0.15 -0.04 1.79 1.87 1xbiA1 LYS 68 HG2 -0.04 0.02 -0.11 -0.04 1.46 1.29 1xbiA1 LYS 68 HG3 -0.01 -0.02 -0.09 -0.04 1.46 1.29 1xbiA1 LYS 68 HD2 -0.02 0.02 0.07 -0.04 1.69 1.72 1xbiA1 LYS 68 HD3 -0.03 -0.00 -0.14 -0.04 1.68 1.47 1xbiA1 LYS 68 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1xbiA1 LYS 68 HE3 -0.00 -0.09 -0.00 -0.04 2.99 2.85 1xbiA1 GLY 69 H -0.02 0.37 -0.26 -0.55 8.43 7.97 1xbiA1 GLY 69 HA2 0.00 -0.03 0.29 -0.51 4.01 3.77 1xbiA1 GLY 69 HA3 -0.00 -0.01 0.54 -0.51 4.01 4.02 1xbiA1 ILE 70 H 0.02 0.58 -0.07 -0.55 8.25 8.23 1xbiA1 ILE 70 HA 0.02 0.21 0.56 -0.75 4.18 4.22 1xbiA1 ILE 70 HB 0.02 -0.16 -0.01 -0.04 1.89 1.70 1xbiA1 ILE 70 HG12 -0.00 -0.01 -0.26 -0.04 1.49 1.18 1xbiA1 ILE 70 HG13 -0.00 0.00 -0.07 -0.04 1.21 1.10 1xbiA1 ILE 70 HG23 0.02 0.07 -0.32 -0.04 0.93 0.66 1xbiA1 ILE 70 HD13 0.00 0.09 -0.18 -0.04 0.88 0.75 1xbiA1 PRO 71 HA 0.05 0.04 0.34 -0.51 4.44 4.36 1xbiA1 PRO 71 HB2 0.00 -0.08 0.01 -0.04 2.28 2.17 1xbiA1 PRO 71 HB3 -0.02 -0.00 0.09 -0.04 2.02 2.05 1xbiA1 PRO 71 HG2 0.00 0.11 0.19 -0.04 2.03 2.29 1xbiA1 PRO 71 HG3 0.00 0.01 0.10 -0.04 2.03 2.10 1xbiA1 PRO 71 HD2 0.02 0.24 0.18 -0.04 3.68 4.08 1xbiA1 PRO 71 HD3 0.02 0.31 0.30 -0.04 3.65 4.24 1xbiA1 TYR 72 H -0.10 0.28 0.25 -0.55 8.29 8.17 1xbiA1 TYR 72 HA -0.04 0.23 0.92 -0.75 4.56 4.92 1xbiA1 TYR 72 HB2 -0.13 -0.02 0.06 -0.04 3.06 2.93 1xbiA1 TYR 72 HB3 -0.04 0.06 -0.25 -0.04 2.98 2.71 1xbiA1 TYR 72 HD2 -0.19 0.09 -0.10 -0.04 7.15 6.91 1xbiA1 TYR 72 HE2 0.10 -0.01 -0.02 -0.04 6.85 6.88 1xbiA1 ALA 73 H -0.06 0.58 0.37 -0.55 8.40 8.75 1xbiA1 ALA 73 HA -0.28 0.10 0.33 -0.75 4.34 3.75 1xbiA1 ALA 73 HB3 0.04 -0.00 0.02 -0.04 1.41 1.44 1xbiA1 TYR 74 H 0.09 0.24 0.21 -0.55 8.29 8.28 1xbiA1 TYR 74 HA 0.03 0.36 0.99 -0.75 4.56 5.19 1xbiA1 TYR 74 HB2 -0.09 -0.04 0.02 -0.04 3.06 2.91 1xbiA1 TYR 74 HB3 -0.03 -0.00 -0.04 -0.04 2.98 2.87 1xbiA1 TYR 74 HD2 -0.24 0.05 -0.11 -0.04 7.15 6.82 1xbiA1 TYR 74 HE2 -0.49 0.04 -0.06 -0.04 6.85 6.30 1xbiA1 VAL 75 H 0.14 0.51 0.25 -0.55 8.24 8.59 1xbiA1 VAL 75 HA 0.07 0.19 0.73 -0.75 4.13 4.36 1xbiA1 VAL 75 HB 0.04 -0.08 0.04 -0.04 2.12 2.08 1xbiA1 VAL 75 HG13 0.04 0.02 -0.17 -0.04 0.97 0.81 1xbiA1 VAL 75 HG23 0.05 -0.02 -0.24 -0.04 0.95 0.71 1xbiA1 ALA 76 H 0.03 0.20 0.14 -0.55 8.40 8.22 1xbiA1 ALA 76 HA 0.01 0.11 0.30 -0.75 4.34 4.01 1xbiA1 ALA 76 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 1xbiA1 SER 77 H 0.03 0.15 -0.16 -0.55 8.46 7.93 1xbiA1 SER 77 HA 0.03 0.18 0.95 -0.75 4.49 4.89 1xbiA1 SER 77 HB2 0.00 0.16 -0.05 -0.04 3.95 4.03 1xbiA1 SER 77 HB3 0.01 0.04 0.12 -0.04 3.93 4.06 1xbiA1 LYS 78 H 0.05 0.24 0.15 -0.55 8.42 8.30 1xbiA1 LYS 78 HA 0.04 0.24 0.60 -0.75 4.32 4.45 1xbiA1 LYS 78 HB2 0.03 -0.02 -0.17 -0.04 1.87 1.67 1xbiA1 LYS 78 HB3 0.06 0.02 0.01 -0.04 1.79 1.83 1xbiA1 LYS 78 HG2 0.04 -0.07 0.09 -0.04 1.46 1.48 1xbiA1 LYS 78 HG3 0.03 0.02 -0.12 -0.04 1.46 1.34 1xbiA1 LYS 78 HD2 0.04 -0.02 -0.10 -0.04 1.69 1.57 1xbiA1 LYS 78 HD3 0.06 -0.01 -0.26 -0.04 1.68 1.43 1xbiA1 LYS 78 HE2 0.04 -0.03 0.03 -0.04 2.99 2.99 1xbiA1 LYS 78 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 1xbiA1 GLN 79 H 0.03 0.11 -0.11 -0.55 8.47 7.95 1xbiA1 GLN 79 HA 0.02 0.10 0.46 -0.75 4.36 4.18 1xbiA1 GLN 79 HB2 0.02 0.00 0.08 -0.04 2.15 2.21 1xbiA1 GLN 79 HB3 0.01 0.00 0.02 -0.04 2.02 2.01 1xbiA1 GLN 79 HG2 0.01 0.06 -0.05 -0.04 2.40 2.38 1xbiA1 GLN 79 HG3 0.01 0.06 -0.11 -0.04 2.39 2.31 1xbiA1 GLN 79 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1xbiA1 GLN 79 HE22 0.01 0.10 -0.13 -0.04 7.69 7.62 1xbiA1 ASP 80 H 0.02 0.02 -0.24 -0.55 8.40 7.65 1xbiA1 ASP 80 HA 0.01 0.14 0.38 -0.75 4.63 4.40 1xbiA1 ASP 80 HB2 0.02 0.02 0.07 -0.04 2.71 2.78 1xbiA1 ASP 80 HB3 0.01 0.06 -0.04 -0.04 2.70 2.70 1xbiA1 LEU 81 H 0.02 0.46 -0.17 -0.55 8.37 8.14 1xbiA1 LEU 81 HA 0.02 0.05 0.49 -0.75 4.35 4.16 1xbiA1 LEU 81 HB2 0.03 -0.04 -0.01 -0.04 1.64 1.58 1xbiA1 LEU 81 HB3 0.03 0.12 0.12 -0.04 1.64 1.87 1xbiA1 LEU 81 HG 0.02 0.01 -0.30 -0.04 1.64 1.33 1xbiA1 LEU 81 HD13 0.02 -0.00 -0.11 -0.04 0.93 0.80 1xbiA1 LEU 81 HD23 0.03 0.02 -0.37 -0.04 0.89 0.53 1xbiA1 GLY 82 H 0.02 0.41 -0.12 -0.55 8.43 8.19 1xbiA1 GLY 82 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1xbiA1 GLY 82 HA3 0.01 0.23 0.32 -0.51 4.01 4.07 1xbiA1 LYS 83 H 0.01 0.40 -0.22 -0.55 8.42 8.06 1xbiA1 LYS 83 HA 0.01 0.26 0.35 -0.75 4.32 4.19 1xbiA1 LYS 83 HB2 0.01 -0.00 0.07 -0.04 1.87 1.90 1xbiA1 LYS 83 HB3 0.01 0.03 0.14 -0.04 1.79 1.93 1xbiA1 LYS 83 HG2 0.01 0.02 -0.16 -0.04 1.46 1.28 1xbiA1 LYS 83 HG3 0.01 0.04 0.01 -0.04 1.46 1.48 1xbiA1 LYS 83 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 1xbiA1 LYS 83 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 1xbiA1 LYS 83 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1xbiA1 LYS 83 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.85 1xbiA1 ALA 84 H 0.01 0.45 -0.19 -0.55 8.40 8.12 1xbiA1 ALA 84 HA 0.01 0.00 0.32 -0.75 4.34 3.91 1xbiA1 ALA 84 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 1xbiA1 ALA 85 H 0.01 0.39 -0.33 -0.55 8.40 7.92 1xbiA1 ALA 85 HA 0.01 0.09 0.49 -0.75 4.34 4.16 1xbiA1 ALA 85 HB3 0.01 -0.03 0.04 -0.04 1.41 1.39 1xbiA1 GLY 86 H 0.01 0.50 -0.54 -0.55 8.43 7.85 1xbiA1 GLY 86 HA2 0.00 0.00 0.24 -0.51 4.01 3.75 1xbiA1 GLY 86 HA3 0.00 0.05 0.45 -0.51 4.01 4.00 1xbiA1 LEU 87 H 0.01 0.60 -0.09 -0.55 8.37 8.34 1xbiA1 LEU 87 HA 0.01 0.13 0.70 -0.75 4.35 4.43 1xbiA1 LEU 87 HB2 0.01 0.14 -0.16 -0.04 1.64 1.58 1xbiA1 LEU 87 HB3 0.01 -0.26 -0.02 -0.04 1.64 1.32 1xbiA1 LEU 87 HG 0.01 0.13 -0.25 -0.04 1.64 1.48 1xbiA1 LEU 87 HD13 0.01 -0.05 -0.12 -0.04 0.93 0.73 1xbiA1 LEU 87 HD23 0.00 0.01 -0.15 -0.04 0.89 0.71 1xbiA1 GLU 88 H 0.01 0.10 0.15 -0.55 8.60 8.32 1xbiA1 GLU 88 HA 0.01 0.24 0.67 -0.75 4.29 4.45 1xbiA1 GLU 88 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 1xbiA1 GLU 88 HB3 0.00 -0.01 0.16 -0.04 1.99 2.10 1xbiA1 GLU 88 HG2 0.00 0.07 -0.18 -0.04 2.34 2.19 1xbiA1 GLU 88 HG3 0.00 0.01 0.01 -0.04 2.34 2.33 1xbiA1 VAL 89 H 0.01 0.13 -0.15 -0.55 8.24 7.68 1xbiA1 VAL 89 HA 0.01 0.17 0.77 -0.75 4.13 4.32 1xbiA1 VAL 89 HB 0.01 -0.06 0.12 -0.04 2.12 2.15 1xbiA1 VAL 89 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 1xbiA1 VAL 89 HG23 0.01 0.02 -0.08 -0.04 0.95 0.86 1xbiA1 ALA 90 H 0.01 0.07 0.09 -0.55 8.40 8.03 1xbiA1 ALA 90 HA 0.02 0.16 0.55 -0.75 4.34 4.32 1xbiA1 ALA 90 HB3 0.02 -0.03 -0.11 -0.04 1.41 1.25 1xbiA1 ALA 91 H 0.02 0.52 0.25 -0.55 8.40 8.64 1xbiA1 ALA 91 HA 0.01 0.17 0.70 -0.75 4.34 4.47 1xbiA1 ALA 91 HB3 0.01 0.05 -0.04 -0.04 1.41 1.39 1xbiA1 SER 92 H 0.01 0.15 0.14 -0.55 8.46 8.21 1xbiA1 SER 92 HA 0.03 0.03 0.53 -0.75 4.49 4.33 1xbiA1 SER 92 HB2 -0.02 0.06 0.05 -0.04 3.95 4.00 1xbiA1 SER 92 HB3 0.00 0.03 0.09 -0.04 3.93 4.01 1xbiA1 SER 93 H 0.01 0.13 -0.19 -0.55 8.46 7.86 1xbiA1 SER 93 HA 0.00 0.38 0.82 -0.75 4.49 4.94 1xbiA1 SER 93 HB2 -0.03 0.13 -0.06 -0.04 3.95 3.95 1xbiA1 SER 93 HB3 -0.03 0.11 -0.14 -0.04 3.93 3.83 1xbiA1 VAL 94 H -0.00 0.70 0.36 -0.55 8.24 8.75 1xbiA1 VAL 94 HA 0.00 0.28 0.88 -0.75 4.13 4.53 1xbiA1 VAL 94 HB 0.01 -0.06 -0.00 -0.04 2.12 2.02 1xbiA1 VAL 94 HG13 0.01 0.03 -0.19 -0.04 0.97 0.78 1xbiA1 VAL 94 HG23 0.01 -0.02 -0.22 -0.04 0.95 0.68 1xbiA1 ALA 95 H 0.00 0.58 0.30 -0.55 8.40 8.73 1xbiA1 ALA 95 HA 0.00 0.31 1.09 -0.75 4.34 4.98 1xbiA1 ALA 95 HB3 0.00 -0.01 -0.00 -0.04 1.41 1.35 1xbiA1 ILE 96 H 0.00 0.63 0.26 -0.55 8.25 8.59 1xbiA1 ILE 96 HA 0.00 0.13 0.82 -0.75 4.18 4.37 1xbiA1 ILE 96 HB 0.00 -0.02 0.11 -0.04 1.89 1.94 1xbiA1 ILE 96 HG12 0.00 0.09 -0.07 -0.04 1.49 1.48 1xbiA1 ILE 96 HG13 0.01 -0.03 -0.12 -0.04 1.21 1.02 1xbiA1 ILE 96 HG23 0.00 0.01 -0.29 -0.04 0.93 0.62 1xbiA1 ILE 96 HD13 0.00 -0.02 -0.23 -0.04 0.88 0.59 1xbiA1 ILE 97 H 0.00 0.60 0.36 -0.55 8.25 8.66 1xbiA1 ILE 97 HA 0.00 0.29 0.79 -0.75 4.18 4.51 1xbiA1 ILE 97 HB 0.00 -0.02 0.00 -0.04 1.89 1.84 1xbiA1 ILE 97 HG12 0.00 -0.03 -0.16 -0.04 1.49 1.26 1xbiA1 ILE 97 HG13 0.00 -0.01 -0.21 -0.04 1.21 0.95 1xbiA1 ILE 97 HG23 0.00 0.04 -0.05 -0.04 0.93 0.88 1xbiA1 ILE 97 HD13 0.00 -0.02 -0.40 -0.04 0.88 0.43 1xbiA1 ASN 98 H 0.00 0.44 0.23 -0.55 8.53 8.66 1xbiA1 ASN 98 HA 0.00 0.16 0.84 -0.75 4.76 5.01 1xbiA1 ASN 98 HB2 0.00 -0.09 0.14 -0.04 2.88 2.89 1xbiA1 ASN 98 HB3 0.00 0.07 0.07 -0.04 2.79 2.89 1xbiA1 ASN 98 HD21 0.00 0.01 -0.04 -0.04 7.03 6.96 1xbiA1 ASN 98 HD22 0.00 -0.01 0.04 -0.04 7.74 7.73 1xbiA1 GLU 99 H 0.00 0.17 0.07 -0.55 8.60 8.30 1xbiA1 GLU 99 HA 0.00 0.16 0.69 -0.75 4.29 4.39 1xbiA1 GLU 99 HB2 0.00 -0.04 0.04 -0.04 2.09 2.05 1xbiA1 GLU 99 HB3 0.00 0.09 -0.00 -0.04 1.99 2.04 1xbiA1 GLU 99 HG2 0.00 -0.06 -0.50 -0.04 2.34 1.74 1xbiA1 GLU 99 HG3 0.00 0.02 -0.29 -0.04 2.34 2.03 1xbiA1 GLY 100 H 0.00 0.20 0.05 -0.55 8.43 8.13 1xbiA1 GLY 100 HA2 0.00 0.16 0.65 -0.51 4.01 4.31 1xbiA1 GLY 100 HA3 0.00 0.29 0.26 -0.51 4.01 4.05 1xbiA1 ASP 101 H 0.00 0.14 -0.13 -0.55 8.40 7.86 1xbiA1 ASP 101 HA 0.00 0.16 0.76 -0.75 4.63 4.79 1xbiA1 ASP 101 HB2 0.00 0.19 -0.17 -0.04 2.71 2.69 1xbiA1 ASP 101 HB3 0.00 -0.04 0.09 -0.04 2.70 2.71 1xbiA1 ALA 102 H 0.00 0.31 0.06 -0.55 8.40 8.22 1xbiA1 ALA 102 HA -0.00 0.09 0.29 -0.75 4.34 3.96 1xbiA1 ALA 102 HB3 -0.00 0.05 0.04 -0.04 1.41 1.45 1xbiA1 GLU 103 H -0.00 0.10 -0.09 -0.55 8.60 8.07 1xbiA1 GLU 103 HA -0.00 0.13 0.63 -0.75 4.29 4.30 1xbiA1 GLU 103 HB2 -0.00 0.00 0.10 -0.04 2.09 2.14 1xbiA1 GLU 103 HB3 -0.00 0.00 -0.01 -0.04 1.99 1.94 1xbiA1 GLU 103 HG2 -0.00 0.05 0.02 -0.04 2.34 2.36 1xbiA1 GLU 103 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 1xbiA1 GLU 104 H -0.00 0.06 -0.20 -0.55 8.60 7.92 1xbiA1 GLU 104 HA -0.00 0.05 0.56 -0.75 4.29 4.14 1xbiA1 GLU 104 HB2 0.00 0.03 0.01 -0.04 2.09 2.09 1xbiA1 GLU 104 HB3 0.00 0.00 -0.15 -0.04 1.99 1.80 1xbiA1 GLU 104 HG2 0.00 0.00 0.00 -0.04 2.34 2.30 1xbiA1 GLU 104 HG3 0.00 -0.06 -0.00 -0.04 2.34 2.24 1xbiA1 LEU 105 H -0.00 0.52 -0.14 -0.55 8.37 8.20 1xbiA1 LEU 105 HA -0.00 0.03 0.58 -0.75 4.35 4.20 1xbiA1 LEU 105 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 1xbiA1 LEU 105 HB3 -0.00 0.10 0.05 -0.04 1.64 1.74 1xbiA1 LEU 105 HG -0.00 0.02 -0.18 -0.04 1.64 1.44 1xbiA1 LEU 105 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1xbiA1 LEU 105 HD23 0.00 0.00 -0.09 -0.04 0.89 0.76 1xbiA1 LYS 106 H -0.00 0.53 -0.16 -0.55 8.42 8.24 1xbiA1 LYS 106 HA -0.01 0.06 0.33 -0.75 4.32 3.95 1xbiA1 LYS 106 HB2 -0.00 0.03 0.17 -0.04 1.87 2.03 1xbiA1 LYS 106 HB3 -0.00 0.08 0.26 -0.04 1.79 2.09 1xbiA1 LYS 106 HG2 -0.01 -0.02 -0.08 -0.04 1.46 1.31 1xbiA1 LYS 106 HG3 -0.01 0.01 0.08 -0.04 1.46 1.50 1xbiA1 LYS 106 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 1xbiA1 LYS 106 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.67 1xbiA1 LYS 106 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1xbiA1 LYS 106 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1xbiA1 VAL 107 H -0.00 0.38 -0.25 -0.55 8.24 7.81 1xbiA1 VAL 107 HA -0.01 0.01 0.10 -0.75 4.13 3.48 1xbiA1 VAL 107 HB -0.00 0.07 0.19 -0.04 2.12 2.34 1xbiA1 VAL 107 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.87 1xbiA1 VAL 107 HG23 -0.00 0.02 0.03 -0.04 0.95 0.95 1xbiA1 LEU 108 H -0.00 0.44 -0.23 -0.55 8.37 8.04 1xbiA1 LEU 108 HA -0.00 -0.04 0.18 -0.75 4.35 3.73 1xbiA1 LEU 108 HB2 0.00 0.02 0.08 -0.04 1.64 1.70 1xbiA1 LEU 108 HB3 -0.00 0.10 0.19 -0.04 1.64 1.89 1xbiA1 LEU 108 HG 0.00 0.02 -0.27 -0.04 1.64 1.35 1xbiA1 LEU 108 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 1xbiA1 LEU 108 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.69 1xbiA1 ILE 109 H -0.01 0.68 -0.05 -0.55 8.25 8.32 1xbiA1 ILE 109 HA -0.02 -0.00 0.54 -0.75 4.18 3.94 1xbiA1 ILE 109 HB -0.01 0.10 0.18 -0.04 1.89 2.12 1xbiA1 ILE 109 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.44 1xbiA1 ILE 109 HG13 -0.01 -0.00 0.04 -0.04 1.21 1.20 1xbiA1 ILE 109 HG23 -0.02 -0.00 -0.02 -0.04 0.93 0.85 1xbiA1 ILE 109 HD13 -0.00 0.00 -0.05 -0.04 0.88 0.79 1xbiA1 GLU 110 H -0.02 0.57 -0.12 -0.55 8.60 8.48 1xbiA1 GLU 110 HA -0.03 0.01 0.48 -0.75 4.29 4.00 1xbiA1 GLU 110 HB2 -0.02 0.02 0.06 -0.04 2.09 2.11 1xbiA1 GLU 110 HB3 -0.02 0.09 0.09 -0.04 1.99 2.11 1xbiA1 GLU 110 HG2 -0.02 -0.03 -0.05 -0.04 2.34 2.21 1xbiA1 GLU 110 HG3 -0.02 -0.01 -0.30 -0.04 2.34 1.97 1xbiA1 LYS 111 H -0.02 0.65 0.03 -0.55 8.42 8.54 1xbiA1 LYS 111 HA -0.02 -0.01 0.61 -0.75 4.32 4.14 1xbiA1 LYS 111 HB2 -0.01 0.12 0.11 -0.04 1.87 2.05 1xbiA1 LYS 111 HB3 -0.01 -0.09 -0.04 -0.04 1.79 1.60 1xbiA1 LYS 111 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.41 1xbiA1 LYS 111 HG3 -0.01 0.16 0.05 -0.04 1.46 1.62 1xbiA1 LYS 111 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.57 1xbiA1 LYS 111 HD3 0.00 -0.07 -0.03 -0.04 1.68 1.54 1xbiA1 LYS 111 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1xbiA1 LYS 111 HE3 -0.00 0.00 -0.07 -0.04 2.99 2.88 1xbiA1 VAL 112 H -0.03 0.64 -0.10 -0.55 8.24 8.21 1xbiA1 VAL 112 HA -0.05 -0.04 0.72 -0.75 4.13 4.00 1xbiA1 VAL 112 HB -0.04 0.16 0.20 -0.04 2.12 2.39 1xbiA1 VAL 112 HG13 -0.09 -0.01 -0.04 -0.04 0.97 0.79 1xbiA1 VAL 112 HG23 0.02 0.00 -0.02 -0.04 0.95 0.91 1xbiA1 ASN 113 H -0.07 0.47 -0.08 -0.55 8.53 8.30 1xbiA1 ASN 113 HA -0.15 0.02 0.30 -0.75 4.76 4.18 1xbiA1 ASN 113 HB2 -0.06 0.12 0.21 -0.04 2.88 3.11 1xbiA1 ASN 113 HB3 -0.06 -0.04 -0.05 -0.04 2.79 2.59 1xbiA1 ASN 113 HD21 -0.03 -0.03 -0.13 -0.04 7.03 6.80 1xbiA1 ASN 113 HD22 -0.04 -0.09 -0.12 -0.04 7.74 7.46 1xbiA1 VAL 114 H -0.07 0.49 -0.23 -0.55 8.24 7.88 1xbiA1 VAL 114 HA -0.06 0.03 0.57 -0.75 4.13 3.91 1xbiA1 VAL 114 HB -0.04 0.18 0.21 -0.04 2.12 2.43 1xbiA1 VAL 114 HG13 -0.03 -0.03 -0.08 -0.04 0.97 0.79 1xbiA1 VAL 114 HG23 -0.03 0.01 0.08 -0.04 0.95 0.97 1xbiA1 LEU 115 H -0.09 0.45 -0.20 -0.55 8.37 7.99 1xbiA1 LEU 115 HA -0.04 -0.05 0.35 -0.75 4.35 3.86 1xbiA1 LEU 115 HB2 -0.15 0.13 0.02 -0.04 1.64 1.59 1xbiA1 LEU 115 HB3 0.04 -0.01 -0.06 -0.04 1.64 1.57 1xbiA1 LEU 115 HG -0.02 0.24 0.14 -0.04 1.64 1.96 1xbiA1 LEU 115 HD13 0.10 -0.03 0.07 -0.04 0.93 1.02 1xbiA1 LEU 115 HD23 0.03 -0.02 0.09 -0.04 0.89 0.94 1xbiA1 LYS 116 H -0.31 0.44 -0.33 -0.55 8.42 7.67 1xbiA1 LYS 116 HA -0.42 0.14 0.98 -0.75 4.32 4.26 1xbiA1 LYS 116 HB2 -0.68 -0.06 0.14 -0.04 1.87 1.24 1xbiA1 LYS 116 HB3 -1.46 -0.03 0.06 -0.04 1.79 0.32 1xbiA1 LYS 116 HG2 -0.32 0.20 0.08 -0.04 1.46 1.38 1xbiA1 LYS 116 HG3 -0.24 -0.03 -0.11 -0.04 1.46 1.04 1xbiA1 LYS 116 HD2 -0.66 -0.02 -0.01 -0.04 1.69 0.97 1xbiA1 LYS 116 HD3 -0.27 -0.04 -0.06 -0.04 1.68 1.27 1xbiA1 LYS 116 HE2 -0.08 0.00 -0.03 -0.04 2.99 2.85 1xbiA1 LYS 116 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.85 1xbiA1 GLN 117 H -0.11 0.43 -0.54 -0.55 8.47 7.70 1xbiA1 GLN 117 HA -0.06 0.08 0.10 -0.75 4.36 3.73 1xbiA1 GLN 117 HB2 -0.04 -0.01 0.11 -0.04 2.15 2.17 1xbiA1 GLN 117 HB3 -0.04 -0.07 0.07 -0.04 2.02 1.94 1xbiA1 GLN 117 HG2 -0.08 0.21 0.17 -0.04 2.40 2.67 1xbiA1 GLN 117 HG3 -0.05 -0.05 0.16 -0.04 2.39 2.41 1xbiA1 GLN 117 HE21 -0.03 -0.05 -0.03 -0.04 6.97 6.82 1xbiA1 GLN 117 HE22 -0.04 -0.04 0.02 -0.04 7.69 7.59