============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 11 1.000 35.871 0.963 21.106 -99.200 -91.000 PHE 36 1.000 20.652 11.381 25.554 -99.200 -91.000 PHE 38 1.000 23.579 15.500 23.795 -99.200 -91.000 PHE 75 1.000 18.193 4.722 14.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z0gB1 MET 1 HA 0.00 -0.09 0.31 -0.75 4.52 3.99 2z0gB1 MET 1 HB2 0.00 0.02 -0.12 -0.04 2.15 2.01 2z0gB1 MET 1 HB3 0.00 0.03 -0.15 -0.04 2.03 1.87 2z0gB1 MET 1 HG2 0.00 0.03 -0.24 -0.04 2.63 2.38 2z0gB1 MET 1 HG3 0.00 -0.09 -0.01 -0.04 2.56 2.42 2z0gB1 MET 1 HE3 0.00 -0.01 -0.15 -0.04 2.10 1.90 2z0gB1 LYS 2 H 0.00 0.61 0.25 -0.55 8.42 8.72 2z0gB1 LYS 2 HA 0.01 0.14 0.95 -0.75 4.32 4.67 2z0gB1 LYS 2 HB2 0.01 -0.08 -0.08 -0.04 1.87 1.68 2z0gB1 LYS 2 HB3 0.01 0.06 -0.05 -0.04 1.79 1.77 2z0gB1 LYS 2 HG2 0.01 -0.04 -0.63 -0.04 1.46 0.76 2z0gB1 LYS 2 HG3 0.01 -0.06 -0.13 -0.04 1.46 1.24 2z0gB1 LYS 2 HD2 0.01 -0.03 -0.20 -0.04 1.69 1.43 2z0gB1 LYS 2 HD3 0.01 0.05 -0.05 -0.04 1.68 1.65 2z0gB1 LYS 2 HE2 0.01 -0.06 -0.06 -0.04 2.99 2.83 2z0gB1 LYS 2 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 2z0gB1 LYS 3 H 0.01 0.72 0.29 -0.55 8.42 8.89 2z0gB1 LYS 3 HA 0.01 0.16 0.95 -0.75 4.32 4.68 2z0gB1 LYS 3 HB2 0.01 -0.03 -0.01 -0.04 1.87 1.80 2z0gB1 LYS 3 HB3 0.02 0.01 0.09 -0.04 1.79 1.87 2z0gB1 LYS 3 HG2 0.03 -0.04 -0.32 -0.04 1.46 1.09 2z0gB1 LYS 3 HG3 0.01 0.08 -0.08 -0.04 1.46 1.43 2z0gB1 LYS 3 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.54 2z0gB1 LYS 3 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.56 2z0gB1 LYS 3 HE2 0.02 0.01 -0.08 -0.04 2.99 2.90 2z0gB1 LYS 3 HE3 0.04 -0.01 -0.11 -0.04 2.99 2.86 2z0gB1 ILE 4 H 0.01 0.87 0.42 -0.55 8.25 9.00 2z0gB1 ILE 4 HA 0.02 0.26 1.02 -0.75 4.18 4.72 2z0gB1 ILE 4 HB -0.01 -0.04 0.13 -0.04 1.89 1.94 2z0gB1 ILE 4 HG12 0.01 0.02 -0.18 -0.04 1.49 1.29 2z0gB1 ILE 4 HG13 0.00 0.02 -0.29 -0.04 1.21 0.91 2z0gB1 ILE 4 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.66 2z0gB1 ILE 4 HD13 -0.00 -0.02 -0.10 -0.04 0.88 0.71 2z0gB1 GLU 5 H 0.04 0.71 0.31 -0.55 8.60 9.10 2z0gB1 GLU 5 HA -0.01 0.40 1.12 -0.75 4.29 5.04 2z0gB1 GLU 5 HB2 0.06 -0.02 -0.03 -0.04 2.09 2.05 2z0gB1 GLU 5 HB3 0.15 -0.01 0.14 -0.04 1.99 2.23 2z0gB1 GLU 5 HG2 0.05 -0.05 -0.24 -0.04 2.34 2.06 2z0gB1 GLU 5 HG3 0.03 0.05 -0.10 -0.04 2.34 2.28 2z0gB1 ALA 6 H -0.07 0.68 0.36 -0.55 8.40 8.83 2z0gB1 ALA 6 HA -0.24 0.27 1.22 -0.75 4.34 4.83 2z0gB1 ALA 6 HB3 -0.10 -0.01 -0.02 -0.04 1.41 1.25 2z0gB1 ILE 7 H -0.24 0.63 0.35 -0.55 8.25 8.44 2z0gB1 ILE 7 HA -0.08 0.21 0.91 -0.75 4.18 4.47 2z0gB1 ILE 7 HB -0.12 -0.14 0.21 -0.04 1.89 1.80 2z0gB1 ILE 7 HG12 -0.28 0.02 -0.05 -0.04 1.49 1.15 2z0gB1 ILE 7 HG13 -0.06 -0.01 -0.04 -0.04 1.21 1.05 2z0gB1 ILE 7 HG23 -0.04 0.01 -0.17 -0.04 0.93 0.68 2z0gB1 ILE 7 HD13 -0.01 0.01 -0.19 -0.04 0.88 0.65 2z0gB1 ILE 8 H -0.07 0.74 0.35 -0.55 8.25 8.71 2z0gB1 ILE 8 HA -0.09 0.39 1.02 -0.75 4.18 4.75 2z0gB1 ILE 8 HB -0.14 -0.03 0.10 -0.04 1.89 1.79 2z0gB1 ILE 8 HG12 -0.08 0.12 -0.03 -0.04 1.49 1.46 2z0gB1 ILE 8 HG13 -0.10 0.01 -0.41 -0.04 1.21 0.67 2z0gB1 ILE 8 HG23 -0.10 0.01 -0.29 -0.04 0.93 0.52 2z0gB1 ILE 8 HD13 -0.09 -0.03 -0.23 -0.04 0.88 0.49 2z0gB1 LYS 9 H -0.16 0.22 0.19 -0.55 8.42 8.12 2z0gB1 LYS 9 HA -0.04 0.23 0.61 -0.75 4.32 4.37 2z0gB1 LYS 9 HB2 -0.44 -0.02 0.17 -0.04 1.87 1.54 2z0gB1 LYS 9 HB3 -0.12 -0.09 0.07 -0.04 1.79 1.62 2z0gB1 LYS 9 HG2 0.04 0.06 0.05 -0.04 1.46 1.58 2z0gB1 LYS 9 HG3 -0.05 0.13 0.07 -0.04 1.46 1.57 2z0gB1 LYS 9 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 2z0gB1 LYS 9 HD3 0.31 -0.06 -0.01 -0.04 1.68 1.88 2z0gB1 LYS 9 HE2 0.10 -0.01 -0.07 -0.04 2.99 2.97 2z0gB1 LYS 9 HE3 0.04 0.20 -0.63 -0.04 2.99 2.55 2z0gB1 PRO 10 HA -0.03 0.06 0.33 -0.51 4.44 4.29 2z0gB1 PRO 10 HB2 0.09 -0.01 0.05 -0.04 2.28 2.37 2z0gB1 PRO 10 HB3 0.03 0.03 0.01 -0.04 2.02 2.05 2z0gB1 PRO 10 HG2 0.05 0.07 -0.08 -0.04 2.03 2.03 2z0gB1 PRO 10 HG3 0.01 0.02 -0.24 -0.04 2.03 1.78 2z0gB1 PRO 10 HD2 0.09 0.06 0.21 -0.04 3.68 4.00 2z0gB1 PRO 10 HD3 0.02 0.33 0.35 -0.04 3.65 4.30 2z0gB1 PHE 11 H 0.19 0.16 -0.19 -0.55 8.34 7.95 2z0gB1 PHE 11 HA -0.00 0.08 0.36 -0.75 4.62 4.30 2z0gB1 PHE 11 HB2 0.00 0.02 0.10 -0.04 3.15 3.23 2z0gB1 PHE 11 HB3 0.00 0.00 0.08 -0.04 3.06 3.10 2z0gB1 PHE 11 HD2 0.00 -0.02 -0.09 -0.04 7.28 7.13 2z0gB1 PHE 11 HE2 0.00 0.04 -0.03 -0.04 7.38 7.34 2z0gB1 PHE 11 HZ 0.00 0.02 -0.02 -0.04 7.32 7.28 2z0gB1 LYS 12 H -0.52 0.38 -0.41 -0.55 8.42 7.32 2z0gB1 LYS 12 HA -0.18 0.10 0.57 -0.75 4.32 4.06 2z0gB1 LYS 12 HB2 -0.35 0.16 0.08 -0.04 1.87 1.72 2z0gB1 LYS 12 HB3 -0.21 -0.04 0.08 -0.04 1.79 1.58 2z0gB1 LYS 12 HG2 -1.27 -0.12 -0.01 -0.04 1.46 0.02 2z0gB1 LYS 12 HG3 -0.38 0.14 0.12 -0.04 1.46 1.29 2z0gB1 LYS 12 HD2 -0.13 0.06 0.09 -0.04 1.69 1.67 2z0gB1 LYS 12 HD3 -0.15 -0.08 -0.02 -0.04 1.68 1.40 2z0gB1 LYS 12 HE2 0.04 -0.11 -0.06 -0.04 2.99 2.81 2z0gB1 LYS 12 HE3 -0.08 0.11 -0.13 -0.04 2.99 2.85 2z0gB1 LEU 13 H -0.08 0.50 -0.32 -0.55 8.37 7.92 2z0gB1 LEU 13 HA -0.06 0.03 0.27 -0.75 4.35 3.84 2z0gB1 LEU 13 HB2 -0.04 0.05 0.07 -0.04 1.64 1.68 2z0gB1 LEU 13 HB3 -0.02 0.04 0.11 -0.04 1.64 1.73 2z0gB1 LEU 13 HG -0.02 -0.02 -0.39 -0.04 1.64 1.17 2z0gB1 LEU 13 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 2z0gB1 LEU 13 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 2z0gB1 ASP 14 H -0.00 0.21 -0.12 -0.55 8.40 7.95 2z0gB1 ASP 14 HA -0.01 0.06 0.44 -0.75 4.63 4.38 2z0gB1 ASP 14 HB2 0.02 0.05 0.09 -0.04 2.71 2.83 2z0gB1 ASP 14 HB3 0.01 0.03 -0.02 -0.04 2.70 2.67 2z0gB1 GLU 15 H -0.01 0.17 -0.23 -0.55 8.60 7.98 2z0gB1 GLU 15 HA -0.00 0.03 0.43 -0.75 4.29 4.00 2z0gB1 GLU 15 HB2 -0.03 0.13 0.10 -0.04 2.09 2.25 2z0gB1 GLU 15 HB3 -0.01 0.03 0.01 -0.04 1.99 1.98 2z0gB1 GLU 15 HG2 0.02 -0.01 0.03 -0.04 2.34 2.33 2z0gB1 GLU 15 HG3 0.02 -0.09 0.05 -0.04 2.34 2.28 2z0gB1 VAL 16 H -0.04 0.61 -0.10 -0.55 8.24 8.16 2z0gB1 VAL 16 HA -0.03 0.05 0.37 -0.75 4.13 3.77 2z0gB1 VAL 16 HB -0.05 0.06 0.03 -0.04 2.12 2.11 2z0gB1 VAL 16 HG13 -0.04 -0.02 -0.18 -0.04 0.97 0.68 2z0gB1 VAL 16 HG23 -0.07 0.03 -0.07 -0.04 0.95 0.81 2z0gB1 LYS 17 H -0.03 0.63 -0.16 -0.55 8.42 8.31 2z0gB1 LYS 17 HA -0.02 -0.01 0.35 -0.75 4.32 3.89 2z0gB1 LYS 17 HB2 -0.02 0.02 0.06 -0.04 1.87 1.89 2z0gB1 LYS 17 HB3 -0.01 0.06 0.14 -0.04 1.79 1.94 2z0gB1 LYS 17 HG2 -0.01 -0.04 -0.06 -0.04 1.46 1.31 2z0gB1 LYS 17 HG3 -0.01 -0.03 -0.06 -0.04 1.46 1.32 2z0gB1 LYS 17 HD2 -0.01 0.03 -0.32 -0.04 1.69 1.36 2z0gB1 LYS 17 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.51 2z0gB1 LYS 17 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2z0gB1 LYS 17 HE3 -0.01 0.04 0.03 -0.04 2.99 3.01 2z0gB1 ASP 18 H -0.01 0.59 -0.17 -0.55 8.40 8.26 2z0gB1 ASP 18 HA -0.01 0.01 0.45 -0.75 4.63 4.33 2z0gB1 ASP 18 HB2 -0.00 0.11 0.18 -0.04 2.71 2.95 2z0gB1 ASP 18 HB3 -0.00 -0.05 0.01 -0.04 2.70 2.61 2z0gB1 ALA 19 H -0.01 0.67 -0.09 -0.55 8.40 8.42 2z0gB1 ALA 19 HA -0.01 -0.02 0.39 -0.75 4.34 3.95 2z0gB1 ALA 19 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2z0gB1 LEU 20 H -0.01 0.56 -0.32 -0.55 8.37 8.05 2z0gB1 LEU 20 HA -0.01 0.00 0.40 -0.75 4.35 3.99 2z0gB1 LEU 20 HB2 -0.02 0.13 0.08 -0.04 1.64 1.78 2z0gB1 LEU 20 HB3 -0.01 -0.09 -0.05 -0.04 1.64 1.44 2z0gB1 LEU 20 HG -0.02 0.25 -0.02 -0.04 1.64 1.81 2z0gB1 LEU 20 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.70 2z0gB1 LEU 20 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.73 2z0gB1 VAL 21 H -0.01 0.55 -0.10 -0.55 8.24 8.14 2z0gB1 VAL 21 HA -0.01 0.13 0.46 -0.75 4.13 3.96 2z0gB1 VAL 21 HB -0.01 0.11 0.19 -0.04 2.12 2.37 2z0gB1 VAL 21 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.80 2z0gB1 VAL 21 HG23 -0.01 0.03 0.01 -0.04 0.95 0.94 2z0gB1 GLU 22 H -0.01 0.51 -0.25 -0.55 8.60 8.31 2z0gB1 GLU 22 HA -0.00 -0.01 0.38 -0.75 4.29 3.90 2z0gB1 GLU 22 HB2 -0.01 0.24 0.17 -0.04 2.09 2.45 2z0gB1 GLU 22 HB3 -0.00 -0.07 -0.05 -0.04 1.99 1.83 2z0gB1 GLU 22 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.26 2z0gB1 GLU 22 HG3 -0.00 0.14 -0.01 -0.04 2.34 2.42 2z0gB1 ILE 23 H -0.01 0.37 -0.25 -0.55 8.25 7.81 2z0gB1 ILE 23 HA -0.00 0.11 0.68 -0.75 4.18 4.22 2z0gB1 ILE 23 HB -0.01 -0.09 0.14 -0.04 1.89 1.90 2z0gB1 ILE 23 HG12 -0.01 0.15 0.12 -0.04 1.49 1.71 2z0gB1 ILE 23 HG13 -0.01 0.11 -0.11 -0.04 1.21 1.16 2z0gB1 ILE 23 HG23 -0.01 0.01 -0.01 -0.04 0.93 0.89 2z0gB1 ILE 23 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 2z0gB1 GLY 24 H -0.00 0.46 -0.66 -0.55 8.43 7.67 2z0gB1 GLY 24 HA2 -0.00 0.04 0.23 -0.51 4.01 3.76 2z0gB1 GLY 24 HA3 -0.00 0.04 0.53 -0.51 4.01 4.07 2z0gB1 ILE 25 H -0.01 0.50 -0.02 -0.55 8.25 8.18 2z0gB1 ILE 25 HA -0.01 -0.03 0.51 -0.75 4.18 3.91 2z0gB1 ILE 25 HB -0.01 0.01 -0.23 -0.04 1.89 1.63 2z0gB1 ILE 25 HG12 -0.01 0.15 -0.05 -0.04 1.49 1.54 2z0gB1 ILE 25 HG13 -0.01 -0.06 -0.06 -0.04 1.21 1.04 2z0gB1 ILE 25 HG23 -0.01 -0.05 -0.20 -0.04 0.93 0.63 2z0gB1 ILE 25 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 2z0gB1 GLY 26 H -0.00 0.09 0.24 -0.55 8.43 8.21 2z0gB1 GLY 26 HA2 -0.00 0.11 0.47 -0.51 4.01 4.08 2z0gB1 GLY 26 HA3 -0.00 -0.02 0.34 -0.51 4.01 3.82 2z0gB1 GLY 27 H -0.01 0.17 0.10 -0.55 8.43 8.15 2z0gB1 GLY 27 HA2 -0.01 0.18 0.67 -0.51 4.01 4.34 2z0gB1 GLY 27 HA3 -0.00 -0.00 0.29 -0.51 4.01 3.79 2z0gB1 MET 28 H -0.01 0.31 0.22 -0.55 8.47 8.44 2z0gB1 MET 28 HA -0.01 0.21 0.71 -0.75 4.52 4.68 2z0gB1 MET 28 HB2 -0.01 0.05 0.07 -0.04 2.15 2.21 2z0gB1 MET 28 HB3 -0.01 0.04 -0.28 -0.04 2.03 1.74 2z0gB1 MET 28 HG2 -0.01 -0.04 -0.09 -0.04 2.63 2.45 2z0gB1 MET 28 HG3 -0.01 -0.02 -0.38 -0.04 2.56 2.11 2z0gB1 MET 28 HE3 -0.01 0.02 -0.13 -0.04 2.10 1.94 2z0gB1 THR 29 H -0.01 0.62 0.39 -0.55 8.28 8.73 2z0gB1 THR 29 HA -0.01 0.15 0.96 -0.75 4.39 4.74 2z0gB1 THR 29 HB -0.01 -0.03 0.13 -0.04 4.32 4.37 2z0gB1 THR 29 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 2z0gB1 VAL 30 H -0.01 0.22 0.21 -0.55 8.24 8.10 2z0gB1 VAL 30 HA -0.02 0.49 1.18 -0.75 4.13 5.03 2z0gB1 VAL 30 HB -0.01 -0.04 0.08 -0.04 2.12 2.11 2z0gB1 VAL 30 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.77 2z0gB1 VAL 30 HG23 -0.02 -0.00 -0.20 -0.04 0.95 0.69 2z0gB1 THR 31 H -0.02 0.57 0.36 -0.55 8.28 8.64 2z0gB1 THR 31 HA -0.01 0.18 1.01 -0.75 4.39 4.81 2z0gB1 THR 31 HB -0.02 -0.05 -0.02 -0.04 4.32 4.19 2z0gB1 THR 31 HG23 -0.02 0.06 -0.02 -0.04 1.22 1.20 2z0gB1 GLU 32 H -0.02 0.15 0.19 -0.55 8.60 8.38 2z0gB1 GLU 32 HA -0.02 0.17 0.84 -0.75 4.29 4.53 2z0gB1 GLU 32 HB2 -0.01 -0.04 0.20 -0.04 2.09 2.20 2z0gB1 GLU 32 HB3 -0.01 0.06 0.06 -0.04 1.99 2.06 2z0gB1 GLU 32 HG2 -0.01 0.05 0.06 -0.04 2.34 2.41 2z0gB1 GLU 32 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.26 2z0gB1 VAL 33 H -0.02 0.58 0.34 -0.55 8.24 8.59 2z0gB1 VAL 33 HA -0.06 0.17 0.85 -0.75 4.13 4.34 2z0gB1 VAL 33 HB -0.06 0.00 0.07 -0.04 2.12 2.08 2z0gB1 VAL 33 HG13 -0.03 0.03 -0.37 -0.04 0.97 0.55 2z0gB1 VAL 33 HG23 -0.03 0.00 -0.40 -0.04 0.95 0.48 2z0gB1 LYS 34 H -0.13 0.23 0.18 -0.55 8.42 8.15 2z0gB1 LYS 34 HA -0.01 0.29 0.88 -0.75 4.32 4.73 2z0gB1 LYS 34 HB2 -0.29 -0.05 0.01 -0.04 1.87 1.49 2z0gB1 LYS 34 HB3 -0.14 -0.01 -0.10 -0.04 1.79 1.50 2z0gB1 LYS 34 HG2 0.01 0.04 -0.29 -0.04 1.46 1.19 2z0gB1 LYS 34 HG3 -0.05 -0.04 -0.40 -0.04 1.46 0.93 2z0gB1 LYS 34 HD2 0.01 0.01 -0.13 -0.04 1.69 1.53 2z0gB1 LYS 34 HD3 0.01 0.01 -0.12 -0.04 1.68 1.54 2z0gB1 LYS 34 HE2 -0.04 -0.00 -0.06 -0.04 2.99 2.84 2z0gB1 LYS 34 HE3 -0.07 -0.01 -0.11 -0.04 2.99 2.77 2z0gB1 GLY 35 H 0.13 0.73 0.30 -0.55 8.43 9.04 2z0gB1 GLY 35 HA2 0.09 0.08 0.44 -0.51 4.01 4.10 2z0gB1 GLY 35 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 2z0gB1 PHE 36 H -0.21 0.34 0.10 -0.55 8.34 8.01 2z0gB1 PHE 36 HA 0.06 0.15 0.32 -0.75 4.62 4.40 2z0gB1 PHE 36 HB2 0.00 0.00 0.80 -0.04 3.15 3.92 2z0gB1 PHE 36 HB3 0.02 0.32 -2.43 -0.04 3.06 0.93 2z0gB1 PHE 36 HD2 -0.15 0.02 0.08 -0.04 7.28 7.20 2z0gB1 PHE 36 HE2 -0.26 -0.02 -0.05 -0.04 7.38 7.02 2z0gB1 PHE 36 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.20 2z0gB1 ASP 54 HA -0.12 -0.08 0.20 -0.75 4.63 3.87 2z0gB1 ASP 54 HB2 -0.01 -0.02 -0.07 -0.04 2.71 2.57 2z0gB1 ASP 54 HB3 0.03 0.05 -0.04 -0.04 2.70 2.69 2z0gB1 PHE 55 H 0.14 0.08 0.07 -0.55 8.34 8.07 2z0gB1 PHE 55 HA 0.22 0.17 0.54 -0.75 4.62 4.80 2z0gB1 PHE 55 HB2 0.08 -0.04 0.11 -0.04 3.15 3.26 2z0gB1 PHE 55 HB3 0.07 -0.01 -0.10 -0.04 3.06 2.98 2z0gB1 PHE 55 HD2 0.11 -0.00 -0.12 -0.04 7.28 7.23 2z0gB1 PHE 55 HE2 -0.05 -0.02 -0.06 -0.04 7.38 7.21 2z0gB1 PHE 55 HZ 0.11 -0.01 -0.04 -0.04 7.32 7.34 2z0gB1 LEU 56 H 0.28 0.70 0.28 -0.55 8.37 9.08 2z0gB1 LEU 56 HA 0.12 0.17 0.90 -0.75 4.35 4.77 2z0gB1 LEU 56 HB2 0.12 0.03 0.06 -0.04 1.64 1.80 2z0gB1 LEU 56 HB3 0.09 0.04 0.06 -0.04 1.64 1.79 2z0gB1 LEU 56 HG 0.12 0.08 -0.23 -0.04 1.64 1.57 2z0gB1 LEU 56 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.92 2z0gB1 LEU 56 HD23 0.07 0.01 -0.09 -0.04 0.89 0.84 2z0gB1 PRO 57 HA 0.03 0.19 0.73 -0.51 4.44 4.87 2z0gB1 PRO 57 HB2 0.03 0.02 0.08 -0.04 2.28 2.37 2z0gB1 PRO 57 HB3 0.03 0.00 0.14 -0.04 2.02 2.15 2z0gB1 PRO 57 HG2 0.06 -0.01 0.16 -0.04 2.03 2.20 2z0gB1 PRO 57 HG3 0.05 0.01 0.12 -0.04 2.03 2.16 2z0gB1 PRO 57 HD2 0.07 0.07 0.26 -0.04 3.68 4.04 2z0gB1 PRO 57 HD3 0.06 0.14 0.21 -0.04 3.65 4.03 2z0gB1 LYS 58 H 0.00 0.70 0.41 -0.55 8.42 8.97 2z0gB1 LYS 58 HA -0.00 0.18 0.88 -0.75 4.32 4.63 2z0gB1 LYS 58 HB2 -0.02 -0.11 -0.28 -0.04 1.87 1.42 2z0gB1 LYS 58 HB3 -0.02 0.06 -0.03 -0.04 1.79 1.76 2z0gB1 LYS 58 HG2 0.04 0.06 -0.57 -0.04 1.46 0.95 2z0gB1 LYS 58 HG3 0.01 -0.10 -0.30 -0.04 1.46 1.04 2z0gB1 LYS 58 HD2 -0.00 0.01 -0.30 -0.04 1.69 1.36 2z0gB1 LYS 58 HD3 0.02 0.14 -0.11 -0.04 1.68 1.69 2z0gB1 LYS 58 HE2 0.07 0.01 -0.21 -0.04 2.99 2.82 2z0gB1 LYS 58 HE3 0.05 -0.13 -0.27 -0.04 2.99 2.61 2z0gB1 VAL 59 H -0.04 0.75 0.28 -0.55 8.24 8.68 2z0gB1 VAL 59 HA -0.02 0.21 1.05 -0.75 4.13 4.62 2z0gB1 VAL 59 HB -0.05 -0.00 -0.08 -0.04 2.12 1.95 2z0gB1 VAL 59 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.68 2z0gB1 VAL 59 HG23 -0.02 -0.01 -0.12 -0.04 0.95 0.76 2z0gB1 LYS 60 H -0.03 0.68 0.34 -0.55 8.42 8.86 2z0gB1 LYS 60 HA -0.05 0.31 1.14 -0.75 4.32 4.97 2z0gB1 LYS 60 HB2 -0.02 -0.03 -0.03 -0.04 1.87 1.75 2z0gB1 LYS 60 HB3 -0.02 -0.07 0.14 -0.04 1.79 1.80 2z0gB1 LYS 60 HG2 -0.02 0.07 -0.43 -0.04 1.46 1.04 2z0gB1 LYS 60 HG3 -0.02 0.00 -0.12 -0.04 1.46 1.28 2z0gB1 LYS 60 HD2 -0.00 -0.05 -0.13 -0.04 1.69 1.47 2z0gB1 LYS 60 HD3 0.01 -0.01 -0.16 -0.04 1.68 1.49 2z0gB1 LYS 60 HE2 0.04 0.01 -0.11 -0.04 2.99 2.88 2z0gB1 LYS 60 HE3 -0.00 -0.01 -0.10 -0.04 2.99 2.84 2z0gB1 ILE 61 H -0.05 0.78 0.42 -0.55 8.25 8.85 2z0gB1 ILE 61 HA -0.03 0.31 1.14 -0.75 4.18 4.85 2z0gB1 ILE 61 HB -0.05 -0.04 0.12 -0.04 1.89 1.89 2z0gB1 ILE 61 HG12 -0.03 0.01 -0.12 -0.04 1.49 1.31 2z0gB1 ILE 61 HG13 -0.04 -0.04 -0.32 -0.04 1.21 0.76 2z0gB1 ILE 61 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 2z0gB1 ILE 61 HD13 -0.05 -0.00 -0.13 -0.04 0.88 0.66 2z0gB1 GLU 62 H -0.01 0.58 0.38 -0.55 8.60 9.00 2z0gB1 GLU 62 HA -0.01 0.43 1.13 -0.75 4.29 5.09 2z0gB1 GLU 62 HB2 -0.00 -0.08 0.15 -0.04 2.09 2.11 2z0gB1 GLU 62 HB3 0.00 -0.01 -0.02 -0.04 1.99 1.92 2z0gB1 GLU 62 HG2 0.01 0.01 -0.06 -0.04 2.34 2.27 2z0gB1 GLU 62 HG3 -0.00 -0.02 -0.35 -0.04 2.34 1.93 2z0gB1 VAL 63 H -0.01 0.62 0.39 -0.55 8.24 8.70 2z0gB1 VAL 63 HA -0.01 0.16 0.78 -0.75 4.13 4.31 2z0gB1 VAL 63 HB -0.01 0.05 0.10 -0.04 2.12 2.22 2z0gB1 VAL 63 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 2z0gB1 VAL 63 HG23 -0.01 0.00 -0.09 -0.04 0.95 0.81 2z0gB1 VAL 64 H -0.00 0.29 0.17 -0.55 8.24 8.15 2z0gB1 VAL 64 HA 0.00 0.29 1.02 -0.75 4.13 4.68 2z0gB1 VAL 64 HB -0.00 -0.03 0.06 -0.04 2.12 2.11 2z0gB1 VAL 64 HG13 0.00 0.00 -0.26 -0.04 0.97 0.68 2z0gB1 VAL 64 HG23 0.00 -0.02 -0.19 -0.04 0.95 0.70 2z0gB1 VAL 65 H 0.00 0.64 0.28 -0.55 8.24 8.61 2z0gB1 VAL 65 HA -0.00 0.24 0.87 -0.75 4.13 4.49 2z0gB1 VAL 65 HB -0.00 -0.07 0.08 -0.04 2.12 2.09 2z0gB1 VAL 65 HG13 -0.00 0.01 -0.29 -0.04 0.97 0.64 2z0gB1 VAL 65 HG23 -0.00 0.06 -0.30 -0.04 0.95 0.67 2z0gB1 ARG 66 H -0.00 0.15 0.15 -0.55 8.46 8.21 2z0gB1 ARG 66 HA 0.00 0.16 0.50 -0.75 4.34 4.25 2z0gB1 ARG 66 HB2 -0.00 -0.05 0.11 -0.04 1.90 1.92 2z0gB1 ARG 66 HB3 -0.00 -0.04 0.12 -0.04 1.80 1.84 2z0gB1 ARG 66 HG2 -0.00 0.04 0.07 -0.04 1.67 1.73 2z0gB1 ARG 66 HG3 -0.00 0.06 0.11 -0.04 1.67 1.80 2z0gB1 ARG 66 HD2 -0.00 0.02 0.05 -0.04 3.22 3.24 2z0gB1 ARG 66 HD3 -0.00 -0.03 0.05 -0.04 3.22 3.20 2z0gB1 ASP 67 H 0.00 0.28 0.20 -0.55 8.40 8.34 2z0gB1 ASP 67 HA 0.00 0.10 0.35 -0.75 4.63 4.33 2z0gB1 ASP 67 HB2 0.00 -0.05 0.12 -0.04 2.71 2.74 2z0gB1 ASP 67 HB3 0.00 0.01 -0.00 -0.04 2.70 2.67 2z0gB1 GLU 68 H 0.00 0.08 -0.23 -0.55 8.60 7.90 2z0gB1 GLU 68 HA 0.00 0.12 0.47 -0.75 4.29 4.13 2z0gB1 GLU 68 HB2 -0.00 0.05 0.09 -0.04 2.09 2.18 2z0gB1 GLU 68 HB3 0.00 0.02 0.07 -0.04 1.99 2.04 2z0gB1 GLU 68 HG2 -0.00 -0.05 -0.09 -0.04 2.34 2.16 2z0gB1 GLU 68 HG3 -0.00 0.06 -0.05 -0.04 2.34 2.31 2z0gB1 ASP 69 H -0.00 0.47 -0.40 -0.55 8.40 7.92 2z0gB1 ASP 69 HA -0.00 0.18 0.85 -0.75 4.63 4.90 2z0gB1 ASP 69 HB2 -0.00 0.04 0.04 -0.04 2.71 2.75 2z0gB1 ASP 69 HB3 -0.00 0.03 0.08 -0.04 2.70 2.76 2z0gB1 VAL 70 H 0.00 0.35 -0.22 -0.55 8.24 7.83 2z0gB1 VAL 70 HA -0.00 0.06 0.30 -0.75 4.13 3.73 2z0gB1 VAL 70 HB 0.00 0.05 0.10 -0.04 2.12 2.24 2z0gB1 VAL 70 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.71 2z0gB1 VAL 70 HG23 0.00 0.02 -0.04 -0.04 0.95 0.90 2z0gB1 GLU 71 H 0.00 0.21 -0.14 -0.55 8.60 8.13 2z0gB1 GLU 71 HA -0.00 0.05 0.35 -0.75 4.29 3.94 2z0gB1 GLU 71 HB2 -0.00 0.04 0.05 -0.04 2.09 2.14 2z0gB1 GLU 71 HB3 -0.00 0.03 -0.05 -0.04 1.99 1.93 2z0gB1 GLU 71 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 2z0gB1 GLU 71 HG3 0.00 0.04 0.01 -0.04 2.34 2.35 2z0gB1 LYS 72 H -0.00 0.18 -0.30 -0.55 8.42 7.74 2z0gB1 LYS 72 HA -0.00 0.03 0.40 -0.75 4.32 3.99 2z0gB1 LYS 72 HB2 -0.00 -0.01 0.09 -0.04 1.87 1.90 2z0gB1 LYS 72 HB3 -0.00 0.13 0.10 -0.04 1.79 1.97 2z0gB1 LYS 72 HG2 -0.00 0.06 0.02 -0.04 1.46 1.49 2z0gB1 LYS 72 HG3 -0.01 0.03 -0.15 -0.04 1.46 1.28 2z0gB1 LYS 72 HD2 -0.01 -0.07 0.09 -0.04 1.69 1.67 2z0gB1 LYS 72 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 2z0gB1 LYS 72 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 2z0gB1 LYS 72 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 2z0gB1 VAL 73 H -0.01 0.43 -0.20 -0.55 8.24 7.92 2z0gB1 VAL 73 HA -0.01 0.05 0.38 -0.75 4.13 3.80 2z0gB1 VAL 73 HB -0.01 0.12 0.11 -0.04 2.12 2.30 2z0gB1 VAL 73 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.69 2z0gB1 VAL 73 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.89 2z0gB1 VAL 74 H -0.01 0.58 -0.10 -0.55 8.24 8.16 2z0gB1 VAL 74 HA -0.02 0.00 0.33 -0.75 4.13 3.69 2z0gB1 VAL 74 HB -0.01 0.07 0.12 -0.04 2.12 2.26 2z0gB1 VAL 74 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.74 2z0gB1 VAL 74 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.86 2z0gB1 GLU 75 H -0.01 0.63 -0.12 -0.55 8.60 8.56 2z0gB1 GLU 75 HA -0.01 -0.01 0.38 -0.75 4.29 3.89 2z0gB1 GLU 75 HB2 -0.01 0.12 0.14 -0.04 2.09 2.31 2z0gB1 GLU 75 HB3 -0.01 -0.04 -0.00 -0.04 1.99 1.90 2z0gB1 GLU 75 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.25 2z0gB1 GLU 75 HG3 -0.01 0.18 0.09 -0.04 2.34 2.57 2z0gB1 THR 76 H -0.01 0.57 -0.20 -0.55 8.28 8.09 2z0gB1 THR 76 HA -0.01 -0.00 0.37 -0.75 4.39 3.99 2z0gB1 THR 76 HB -0.02 0.08 0.08 -0.04 4.32 4.43 2z0gB1 THR 76 HG23 -0.01 0.00 -0.20 -0.04 1.22 0.97 2z0gB1 ILE 77 H -0.02 0.55 -0.18 -0.55 8.25 8.05 2z0gB1 ILE 77 HA -0.04 0.01 0.39 -0.75 4.18 3.79 2z0gB1 ILE 77 HB -0.04 0.08 0.07 -0.04 1.89 1.96 2z0gB1 ILE 77 HG12 -0.04 -0.05 -0.06 -0.04 1.49 1.30 2z0gB1 ILE 77 HG13 -0.03 0.17 0.01 -0.04 1.21 1.33 2z0gB1 ILE 77 HG23 -0.06 -0.02 -0.19 -0.04 0.93 0.61 2z0gB1 ILE 77 HD13 -0.04 -0.03 -0.15 -0.04 0.88 0.62 2z0gB1 VAL 78 H -0.03 0.62 -0.13 -0.55 8.24 8.15 2z0gB1 VAL 78 HA -0.03 -0.01 0.35 -0.75 4.13 3.68 2z0gB1 VAL 78 HB -0.02 0.10 0.17 -0.04 2.12 2.33 2z0gB1 VAL 78 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.74 2z0gB1 VAL 78 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 2z0gB1 LYS 79 H -0.02 0.71 -0.04 -0.55 8.42 8.52 2z0gB1 LYS 79 HA -0.01 -0.02 0.35 -0.75 4.32 3.89 2z0gB1 LYS 79 HB2 -0.01 0.09 0.13 -0.04 1.87 2.03 2z0gB1 LYS 79 HB3 -0.01 -0.04 -0.02 -0.04 1.79 1.68 2z0gB1 LYS 79 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.38 2z0gB1 LYS 79 HG3 -0.01 0.07 0.06 -0.04 1.46 1.54 2z0gB1 LYS 79 HD2 -0.01 -0.01 -0.13 -0.04 1.69 1.51 2z0gB1 LYS 79 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.59 2z0gB1 LYS 79 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2z0gB1 LYS 79 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2z0gB1 THR 80 H -0.02 0.45 -0.31 -0.55 8.28 7.85 2z0gB1 THR 80 HA -0.01 0.09 0.53 -0.75 4.39 4.24 2z0gB1 THR 80 HB -0.03 0.00 0.04 -0.04 4.32 4.29 2z0gB1 THR 80 HG23 -0.02 -0.01 -0.27 -0.04 1.22 0.87 2z0gB1 ALA 81 H -0.04 0.58 -0.01 -0.55 8.40 8.38 2z0gB1 ALA 81 HA -0.10 0.10 0.79 -0.75 4.34 4.39 2z0gB1 ALA 81 HB3 -0.09 -0.02 0.06 -0.04 1.41 1.32 2z0gB1 GLN 82 H -0.03 0.44 -0.12 -0.55 8.47 8.21 2z0gB1 GLN 82 HA -0.02 -0.08 0.55 -0.75 4.36 4.07 2z0gB1 GLN 82 HB2 -0.02 0.06 0.12 -0.04 2.15 2.27 2z0gB1 GLN 82 HB3 -0.01 0.13 0.11 -0.04 2.02 2.21 2z0gB1 GLN 82 HG2 0.00 -0.03 -0.28 -0.04 2.40 2.05 2z0gB1 GLN 82 HG3 -0.00 -0.11 0.03 -0.04 2.39 2.27 2z0gB1 GLN 82 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.87 2z0gB1 GLN 82 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 2z0gB1 THR 83 H 0.01 -0.02 0.29 -0.55 8.28 8.01 2z0gB1 THR 83 HA 0.04 0.28 0.89 -0.75 4.39 4.86 2z0gB1 THR 83 HB 0.09 -0.01 0.11 -0.04 4.32 4.47 2z0gB1 THR 83 HG23 0.16 0.06 -0.09 -0.04 1.22 1.31 2z0gB1 GLY 84 H 0.02 -0.01 0.16 -0.55 8.43 8.04 2z0gB1 GLY 84 HA2 0.01 0.01 0.33 -0.51 4.01 3.86 2z0gB1 GLY 84 HA3 0.02 0.19 0.65 -0.51 4.01 4.36 2z0gB1 ARG 85 H 0.04 0.01 -0.35 -0.55 8.46 7.61 2z0gB1 ARG 85 HA 0.02 0.16 0.72 -0.75 4.34 4.49 2z0gB1 ARG 85 HB2 0.05 -0.00 -0.00 -0.04 1.90 1.91 2z0gB1 ARG 85 HB3 0.04 0.02 0.09 -0.04 1.80 1.91 2z0gB1 ARG 85 HG2 0.03 0.05 -0.14 -0.04 1.67 1.58 2z0gB1 ARG 85 HG3 0.03 0.02 -0.01 -0.04 1.67 1.66 2z0gB1 ARG 85 HD2 0.02 -0.03 0.05 -0.04 3.22 3.22 2z0gB1 ARG 85 HD3 0.02 0.05 -0.02 -0.04 3.22 3.23 2z0gB1 VAL 86 H 0.03 0.11 0.15 -0.55 8.24 7.98 2z0gB1 VAL 86 HA 0.03 0.03 0.45 -0.75 4.13 3.89 2z0gB1 VAL 86 HB 0.03 0.03 0.10 -0.04 2.12 2.23 2z0gB1 VAL 86 HG13 0.04 0.01 0.03 -0.04 0.97 1.01 2z0gB1 VAL 86 HG23 0.02 0.01 0.09 -0.04 0.95 1.03 2z0gB1 GLY 87 H 0.04 0.10 0.20 -0.55 8.43 8.22 2z0gB1 GLY 87 HA2 0.05 -0.01 0.33 -0.51 4.01 3.86 2z0gB1 GLY 87 HA3 0.05 0.18 0.55 -0.51 4.01 4.28 2z0gB1 ASP 88 H 0.02 0.16 -0.05 -0.55 8.40 7.98 2z0gB1 ASP 88 HA -0.02 0.06 0.42 -0.75 4.63 4.33 2z0gB1 ASP 88 HB2 -0.00 -0.01 0.12 -0.04 2.71 2.77 2z0gB1 ASP 88 HB3 -0.03 0.06 -0.00 -0.04 2.70 2.68 2z0gB1 GLY 89 H -0.01 -0.12 -0.28 -0.55 8.43 7.48 2z0gB1 GLY 89 HA2 -0.04 -0.06 0.24 -0.51 4.01 3.64 2z0gB1 GLY 89 HA3 -0.07 0.58 1.02 -0.51 4.01 5.03 2z0gB1 LYS 90 H -0.18 0.31 0.33 -0.55 8.42 8.33 2z0gB1 LYS 90 HA -0.13 0.17 0.85 -0.75 4.32 4.46 2z0gB1 LYS 90 HB2 -0.43 -0.02 -0.03 -0.04 1.87 1.35 2z0gB1 LYS 90 HB3 -0.19 0.03 0.05 -0.04 1.79 1.63 2z0gB1 LYS 90 HG2 -0.02 0.16 -0.46 -0.04 1.46 1.10 2z0gB1 LYS 90 HG3 -0.00 -0.02 -0.17 -0.04 1.46 1.22 2z0gB1 LYS 90 HD2 0.23 -0.00 -0.04 -0.04 1.69 1.84 2z0gB1 LYS 90 HD3 0.08 0.02 -0.00 -0.04 1.68 1.74 2z0gB1 LYS 90 HE2 0.09 0.00 -0.04 -0.04 2.99 3.01 2z0gB1 LYS 90 HE3 0.09 -0.00 -0.02 -0.04 2.99 3.02 2z0gB1 ILE 91 H -0.20 0.23 0.18 -0.55 8.25 7.92 2z0gB1 ILE 91 HA -0.33 0.26 1.06 -0.75 4.18 4.42 2z0gB1 ILE 91 HB -0.08 -0.03 0.07 -0.04 1.89 1.81 2z0gB1 ILE 91 HG12 -0.12 0.02 -0.13 -0.04 1.49 1.22 2z0gB1 ILE 91 HG13 -0.13 -0.07 -0.45 -0.04 1.21 0.52 2z0gB1 ILE 91 HG23 -0.06 -0.01 -0.25 -0.04 0.93 0.57 2z0gB1 ILE 91 HD13 -0.06 -0.00 -0.11 -0.04 0.88 0.67 2z0gB1 PHE 92 H -0.19 0.91 0.38 -0.55 8.34 8.89 2z0gB1 PHE 92 HA -0.01 0.16 1.00 -0.75 4.62 5.01 2z0gB1 PHE 92 HB2 -0.01 -0.03 0.10 -0.04 3.15 3.16 2z0gB1 PHE 92 HB3 -0.01 0.03 -0.00 -0.04 3.06 3.03 2z0gB1 PHE 92 HD2 -0.01 0.04 -0.09 -0.04 7.28 7.18 2z0gB1 PHE 92 HE2 -0.02 -0.00 -0.08 -0.04 7.38 7.24 2z0gB1 PHE 92 HZ -0.02 0.00 -0.07 -0.04 7.32 7.19 2z0gB1 ILE 93 H 0.13 0.21 0.17 -0.55 8.25 8.21 2z0gB1 ILE 93 HA 0.05 0.25 0.93 -0.75 4.18 4.65 2z0gB1 ILE 93 HB 0.04 -0.02 0.14 -0.04 1.89 2.01 2z0gB1 ILE 93 HG12 0.05 -0.02 -0.13 -0.04 1.49 1.35 2z0gB1 ILE 93 HG13 0.02 -0.01 -0.06 -0.04 1.21 1.12 2z0gB1 ILE 93 HG23 0.02 -0.00 -0.14 -0.04 0.93 0.76 2z0gB1 ILE 93 HD13 0.02 0.02 -0.18 -0.04 0.88 0.70 2z0gB1 ILE 94 H 0.04 0.72 0.34 -0.55 8.25 8.80 2z0gB1 ILE 94 HA 0.02 0.19 0.93 -0.75 4.18 4.57 2z0gB1 ILE 94 HB 0.03 -0.02 0.06 -0.04 1.89 1.93 2z0gB1 ILE 94 HG12 -0.00 0.02 -0.08 -0.04 1.49 1.39 2z0gB1 ILE 94 HG13 0.06 -0.09 -0.62 -0.04 1.21 0.52 2z0gB1 ILE 94 HG23 0.01 0.03 -0.10 -0.04 0.93 0.82 2z0gB1 ILE 94 HD13 0.06 -0.00 -0.11 -0.04 0.88 0.79 2z0gB1 PRO 95 HA 0.01 0.15 0.73 -0.51 4.44 4.82 2z0gB1 PRO 95 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 2z0gB1 PRO 95 HB3 0.00 0.03 0.10 -0.04 2.02 2.12 2z0gB1 PRO 95 HG2 -0.00 0.00 0.13 -0.04 2.03 2.12 2z0gB1 PRO 95 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 2z0gB1 PRO 95 HD2 -0.00 0.08 0.28 -0.04 3.68 4.00 2z0gB1 PRO 95 HD3 0.00 0.15 0.15 -0.04 3.65 3.92 2z0gB1 VAL 96 H 0.00 0.62 0.27 -0.55 8.24 8.58 2z0gB1 VAL 96 HA 0.00 0.11 0.84 -0.75 4.13 4.33 2z0gB1 VAL 96 HB 0.00 0.04 -0.27 -0.04 2.12 1.86 2z0gB1 VAL 96 HG13 0.00 -0.02 -0.29 -0.04 0.97 0.62 2z0gB1 VAL 96 HG23 0.00 -0.01 -0.20 -0.04 0.95 0.71 2z0gB1 GLU 97 H -0.00 0.14 0.09 -0.55 8.60 8.29 2z0gB1 GLU 97 HA -0.00 0.21 0.72 -0.75 4.29 4.47 2z0gB1 GLU 97 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.13 2z0gB1 GLU 97 HB3 -0.00 -0.00 0.06 -0.04 1.99 2.01 2z0gB1 GLU 97 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 2z0gB1 GLU 97 HG3 -0.00 -0.03 -0.17 -0.04 2.34 2.10 2z0gB1 ASP 98 H -0.00 0.20 -0.05 -0.55 8.40 8.00 2z0gB1 ASP 98 HA -0.00 0.05 0.37 -0.75 4.63 4.30 2z0gB1 ASP 98 HB2 -0.00 0.12 -0.35 -0.04 2.71 2.44 2z0gB1 ASP 98 HB3 -0.00 -0.02 -0.15 -0.04 2.70 2.49 2z0gB1 VAL 99 H -0.00 0.12 0.18 -0.55 8.24 7.99 2z0gB1 VAL 99 HA -0.00 0.19 0.75 -0.75 4.13 4.32 2z0gB1 VAL 99 HB -0.00 -0.05 -0.11 -0.04 2.12 1.92 2z0gB1 VAL 99 HG13 -0.00 0.02 -0.22 -0.04 0.97 0.73 2z0gB1 VAL 99 HG23 0.00 0.02 -0.29 -0.04 0.95 0.64 2z0gB1 ILE 100 H -0.00 0.27 0.09 -0.55 8.25 8.06 2z0gB1 ILE 100 HA -0.00 0.28 0.97 -0.75 4.18 4.68 2z0gB1 ILE 100 HB -0.00 -0.04 -0.00 -0.04 1.89 1.81 2z0gB1 ILE 100 HG12 -0.00 0.05 -0.12 -0.04 1.49 1.37 2z0gB1 ILE 100 HG13 -0.00 0.04 -0.24 -0.04 1.21 0.96 2z0gB1 ILE 100 HG23 -0.00 0.03 -0.32 -0.04 0.93 0.60 2z0gB1 ILE 100 HD13 -0.00 -0.05 -0.28 -0.04 0.88 0.51 2z0gB1 ARG 101 H -0.00 0.86 0.14 -0.55 8.46 8.91 2z0gB1 ARG 101 HA -0.00 0.13 0.75 -0.75 4.34 4.47 2z0gB1 ARG 101 HB2 -0.00 0.11 0.09 -0.04 1.90 2.06 2z0gB1 ARG 101 HB3 -0.00 -0.19 0.18 -0.04 1.80 1.74 2z0gB1 ARG 101 HG2 -0.00 -0.21 -0.02 -0.04 1.67 1.40 2z0gB1 ARG 101 HG3 -0.00 0.13 0.06 -0.04 1.67 1.82 2z0gB1 ARG 101 HD2 -0.00 -0.13 0.01 -0.04 3.22 3.05 2z0gB1 ARG 101 HD3 -0.00 0.04 0.01 -0.04 3.22 3.22 2z0gB1 ILE 102 H -0.00 0.24 0.16 -0.55 8.25 8.09 2z0gB1 ILE 102 HA -0.00 0.11 0.32 -0.75 4.18 3.86 2z0gB1 ILE 102 HB -0.00 -0.03 0.12 -0.04 1.89 1.94 2z0gB1 ILE 102 HG12 -0.00 0.02 0.00 -0.04 1.49 1.47 2z0gB1 ILE 102 HG13 -0.00 0.04 0.06 -0.04 1.21 1.27 2z0gB1 ILE 102 HG23 -0.00 0.02 -0.13 -0.04 0.93 0.77 2z0gB1 ILE 102 HD13 -0.00 0.01 0.02 -0.04 0.88 0.87 2z0gB1 ARG 103 H -0.00 0.06 -0.10 -0.55 8.46 7.86 2z0gB1 ARG 103 HA -0.00 0.11 0.38 -0.75 4.34 4.07 2z0gB1 ARG 103 HB2 -0.00 -0.00 0.10 -0.04 1.90 1.95 2z0gB1 ARG 103 HB3 -0.00 -0.04 0.05 -0.04 1.80 1.76 2z0gB1 ARG 103 HG2 -0.00 0.03 -0.20 -0.04 1.67 1.46 2z0gB1 ARG 103 HG3 -0.00 0.01 0.06 -0.04 1.67 1.70 2z0gB1 ARG 103 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 2z0gB1 ARG 103 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.18 2z0gB1 THR 104 H -0.00 -0.01 -0.25 -0.55 8.28 7.47 2z0gB1 THR 104 HA -0.00 0.25 0.89 -0.75 4.39 4.78 2z0gB1 THR 104 HB -0.00 0.03 0.06 -0.04 4.32 4.36 2z0gB1 THR 104 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.10 2z0gB1 GLY 105 H -0.00 0.60 0.10 -0.55 8.43 8.59 2z0gB1 GLY 105 HA2 -0.00 0.01 0.29 -0.51 4.01 3.80 2z0gB1 GLY 105 HA3 -0.00 0.12 0.64 -0.51 4.01 4.27 2z0gB1 GLU 106 H -0.00 -0.06 -0.29 -0.55 8.60 7.70 2z0gB1 GLU 106 HA -0.00 0.07 0.36 -0.75 4.29 3.96 2z0gB1 GLU 106 HB2 -0.00 -0.04 -0.13 -0.04 2.09 1.88 2z0gB1 GLU 106 HB3 -0.00 -0.01 -0.12 -0.04 1.99 1.83 2z0gB1 GLU 106 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.31 2z0gB1 GLU 106 HG3 -0.00 -0.08 -0.06 -0.04 2.34 2.16 2z0gB1 ARG 107 H -0.00 0.14 0.18 -0.55 8.46 8.22 2z0gB1 ARG 107 HA -0.00 0.32 1.16 -0.75 4.34 5.06 2z0gB1 ARG 107 HB2 -0.00 -0.05 0.03 -0.04 1.90 1.85 2z0gB1 ARG 107 HB3 -0.00 -0.06 0.17 -0.04 1.80 1.87 2z0gB1 ARG 107 HG2 -0.00 0.06 -0.20 -0.04 1.67 1.48 2z0gB1 ARG 107 HG3 -0.00 0.07 -0.07 -0.04 1.67 1.62 2z0gB1 ARG 107 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 2z0gB1 ARG 107 HD3 -0.00 -0.04 -0.06 -0.04 3.22 3.08 2z0gB1 GLY 108 H -0.00 0.37 0.29 -0.55 8.43 8.54 2z0gB1 GLY 108 HA2 -0.00 0.06 0.35 -0.51 4.01 3.91 2z0gB1 GLY 108 HA3 -0.00 0.03 0.45 -0.51 4.01 3.99 2z0gB1 GLU 109 H -0.00 0.17 0.21 -0.55 8.60 8.43 2z0gB1 GLU 109 HA -0.00 0.10 0.39 -0.75 4.29 4.03 2z0gB1 GLU 109 HB2 -0.00 -0.00 0.16 -0.04 2.09 2.20 2z0gB1 GLU 109 HB3 -0.00 0.05 0.04 -0.04 1.99 2.04 2z0gB1 GLU 109 HG2 -0.00 0.03 0.07 -0.04 2.34 2.40 2z0gB1 GLU 109 HG3 -0.00 0.01 0.09 -0.04 2.34 2.40 2z0gB1 GLN 110 H -0.00 0.25 -0.21 -0.55 8.47 7.97 2z0gB1 GLN 110 HA -0.00 0.09 0.41 -0.75 4.36 4.11 2z0gB1 GLN 110 HB2 -0.00 0.09 0.04 -0.04 2.15 2.23 2z0gB1 GLN 110 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.03 2z0gB1 GLN 110 HG2 -0.00 -0.01 0.08 -0.04 2.40 2.42 2z0gB1 GLN 110 HG3 -0.00 0.00 0.05 -0.04 2.39 2.39 2z0gB1 GLN 110 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 2z0gB1 GLN 110 HE22 -0.00 -0.00 0.03 -0.04 7.69 7.68 2z0gB1 ALA 111 H -0.00 0.66 -0.73 -0.55 8.40 7.78 2z0gB1 ALA 111 HA -0.00 0.14 0.65 -0.75 4.34 4.37 2z0gB1 ALA 111 HB3 -0.00 0.03 -0.40 -0.04 1.41 1.00 2z0gB1 ILE 112 H -0.00 0.31 -0.44 -0.55 8.25 7.57 2z0gB1 ILE 112 HA -0.00 0.09 0.13 -0.75 4.18 3.64 2z0gB1 ILE 112 HB -0.00 -0.03 0.07 -0.04 1.89 1.88 2z0gB1 ILE 112 HG12 -0.00 0.51 0.30 -0.04 1.49 2.25 2z0gB1 ILE 112 HG13 -0.00 -0.04 0.11 -0.04 1.21 1.24 2z0gB1 ILE 112 HG23 -0.00 0.00 -0.40 -0.04 0.93 0.49 2z0gB1 ILE 112 HD13 -0.00 -0.04 0.01 -0.04 0.88 0.81