============================================================================= 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. PHE 2 1.000 11.146 23.609 0.161 -99.200 -91.000 TYR 9 0.840 20.472 17.503 16.455 -99.200 -91.000 HIS 14 0.900 25.944 10.977 8.569 -99.200 -91.000 HIS 29 0.900 13.769 28.071 0.604 -99.200 -91.000 HIS 37 0.900 16.327 12.886 20.119 -99.200 -91.000 TYR 39 0.840 10.667 9.987 24.943 -99.200 -91.000 PHE 103 1.000 18.825 3.080 -0.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z08A1 MET 1 HA -0.11 -0.04 0.21 -0.75 4.52 3.82 2z08A1 MET 1 HB2 -0.23 -0.03 0.04 -0.04 2.15 1.89 2z08A1 MET 1 HB3 -0.34 -0.06 0.08 -0.04 2.03 1.67 2z08A1 MET 1 HG2 -1.74 0.00 -0.25 -0.04 2.63 0.60 2z08A1 MET 1 HG3 -0.43 0.02 -0.18 -0.04 2.56 1.93 2z08A1 MET 1 HE3 -0.15 -0.01 0.00 -0.04 2.10 1.90 2z08A1 PHE 2 H -0.17 0.19 0.02 -0.55 8.34 7.83 2z08A1 PHE 2 HA -0.08 0.09 0.71 -0.75 4.62 4.59 2z08A1 PHE 2 HB2 -0.47 0.03 0.10 -0.04 3.15 2.77 2z08A1 PHE 2 HB3 -0.18 -0.04 -0.13 -0.04 3.06 2.68 2z08A1 PHE 2 HD2 -0.53 0.06 -0.11 -0.04 7.28 6.66 2z08A1 PHE 2 HE2 -0.09 0.03 -0.02 -0.04 7.38 7.26 2z08A1 PHE 2 HZ -0.05 -0.06 -0.04 -0.04 7.32 7.13 2z08A1 LYS 3 H 0.10 0.18 0.10 -0.55 8.42 8.25 2z08A1 LYS 3 HA 0.07 0.26 0.75 -0.75 4.32 4.65 2z08A1 LYS 3 HB2 0.04 0.04 0.03 -0.04 1.87 1.94 2z08A1 LYS 3 HB3 0.04 -0.02 0.09 -0.04 1.79 1.86 2z08A1 LYS 3 HG2 0.04 0.07 -0.14 -0.04 1.46 1.40 2z08A1 LYS 3 HG3 0.04 0.03 -0.24 -0.04 1.46 1.26 2z08A1 LYS 3 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.61 2z08A1 LYS 3 HD3 0.02 0.01 -0.03 -0.04 1.68 1.65 2z08A1 LYS 3 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 2z08A1 LYS 3 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 2z08A1 THR 4 H 0.06 0.07 0.14 -0.55 8.28 7.99 2z08A1 THR 4 HA 0.02 0.32 0.88 -0.75 4.39 4.84 2z08A1 THR 4 HB 0.01 0.04 0.12 -0.04 4.32 4.45 2z08A1 THR 4 HG23 0.00 0.05 -0.21 -0.04 1.22 1.02 2z08A1 ILE 5 H -0.01 0.83 0.35 -0.55 8.25 8.87 2z08A1 ILE 5 HA -0.11 0.17 0.95 -0.75 4.18 4.44 2z08A1 ILE 5 HB -0.03 0.00 -0.00 -0.04 1.89 1.82 2z08A1 ILE 5 HG12 -0.20 -0.01 -0.25 -0.04 1.49 0.99 2z08A1 ILE 5 HG13 -0.02 -0.03 -0.44 -0.04 1.21 0.68 2z08A1 ILE 5 HG23 -0.10 -0.02 -0.24 -0.04 0.93 0.53 2z08A1 ILE 5 HD13 0.00 0.01 -0.31 -0.04 0.88 0.55 2z08A1 LEU 6 H -0.07 0.73 0.40 -0.55 8.37 8.88 2z08A1 LEU 6 HA -0.02 0.28 1.04 -0.75 4.35 4.90 2z08A1 LEU 6 HB2 -0.02 0.04 -0.08 -0.04 1.64 1.53 2z08A1 LEU 6 HB3 -0.03 -0.04 0.13 -0.04 1.64 1.66 2z08A1 LEU 6 HG -0.00 0.09 -0.12 -0.04 1.64 1.57 2z08A1 LEU 6 HD13 -0.01 0.00 -0.24 -0.04 0.93 0.64 2z08A1 LEU 6 HD23 -0.00 -0.04 -0.41 -0.04 0.89 0.39 2z08A1 LEU 7 H -0.00 0.80 0.40 -0.55 8.37 9.02 2z08A1 LEU 7 HA 0.01 0.18 0.89 -0.75 4.35 4.68 2z08A1 LEU 7 HB2 0.01 0.02 0.03 -0.04 1.64 1.66 2z08A1 LEU 7 HB3 0.01 0.04 0.23 -0.04 1.64 1.88 2z08A1 LEU 7 HG 0.13 -0.09 -0.57 -0.04 1.64 1.07 2z08A1 LEU 7 HD13 0.09 0.06 -0.20 -0.04 0.93 0.84 2z08A1 LEU 7 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 2z08A1 ALA 8 H 0.03 0.59 0.33 -0.55 8.40 8.81 2z08A1 ALA 8 HA 0.07 0.16 0.82 -0.75 4.34 4.64 2z08A1 ALA 8 HB3 0.02 -0.03 0.06 -0.04 1.41 1.42 2z08A1 TYR 9 H 0.21 0.86 0.38 -0.55 8.29 9.19 2z08A1 TYR 9 HA 0.02 0.01 0.96 -0.75 4.56 4.79 2z08A1 TYR 9 HB2 0.01 0.08 -0.13 -0.04 3.06 2.99 2z08A1 TYR 9 HB3 0.02 0.10 0.03 -0.04 2.98 3.09 2z08A1 TYR 9 HD2 -0.07 0.09 -0.19 -0.04 7.15 6.93 2z08A1 TYR 9 HE2 -0.05 0.12 -0.13 -0.04 6.85 6.75 2z08A1 ASP 10 H -0.40 0.02 0.23 -0.55 8.40 7.70 2z08A1 ASP 10 HA 0.03 0.36 1.01 -0.75 4.63 5.28 2z08A1 ASP 10 HB2 0.02 0.05 0.21 -0.04 2.71 2.95 2z08A1 ASP 10 HB3 0.02 0.06 -0.03 -0.04 2.70 2.71 2z08A1 GLY 11 H -1.26 0.10 0.02 -0.55 8.43 6.74 2z08A1 GLY 11 HA2 -0.40 0.12 0.28 -0.51 4.01 3.51 2z08A1 GLY 11 HA3 -0.17 0.18 0.49 -0.51 4.01 3.99 2z08A1 SER 12 H -0.26 -0.13 -0.29 -0.55 8.46 7.24 2z08A1 SER 12 HA -0.06 0.28 0.58 -0.75 4.49 4.54 2z08A1 SER 12 HB2 0.02 0.07 0.04 -0.04 3.95 4.04 2z08A1 SER 12 HB3 -0.06 -0.03 0.05 -0.04 3.93 3.86 2z08A1 GLU 13 H -0.01 0.22 0.15 -0.55 8.60 8.41 2z08A1 GLU 13 HA -0.04 0.18 0.53 -0.75 4.29 4.21 2z08A1 GLU 13 HB2 -0.04 -0.04 0.14 -0.04 2.09 2.12 2z08A1 GLU 13 HB3 -0.10 0.07 -0.01 -0.04 1.99 1.91 2z08A1 GLU 13 HG2 -0.02 0.01 0.07 -0.04 2.34 2.36 2z08A1 GLU 13 HG3 -0.03 0.06 0.04 -0.04 2.34 2.37 2z08A1 HIS 14 H 0.12 0.05 -0.11 -0.55 8.41 7.92 2z08A1 HIS 14 HA -0.03 0.18 0.42 -0.75 4.63 4.45 2z08A1 HIS 14 HB2 -0.06 0.00 0.16 -0.04 3.26 3.32 2z08A1 HIS 14 HB3 -0.04 0.02 0.14 -0.04 3.20 3.28 2z08A1 HIS 14 HD2 -0.03 0.07 0.28 -0.04 6.97 7.25 2z08A1 HIS 14 HE1 -0.02 0.09 -0.03 -0.04 7.75 7.74 2z08A1 ALA 15 H -0.03 -0.03 -0.29 -0.55 8.40 7.50 2z08A1 ALA 15 HA -0.01 0.10 0.46 -0.75 4.34 4.13 2z08A1 ALA 15 HB3 -0.38 0.03 0.17 -0.04 1.41 1.20 2z08A1 ARG 16 H -0.05 0.43 -0.24 -0.55 8.46 8.04 2z08A1 ARG 16 HA 0.23 0.06 0.52 -0.75 4.34 4.40 2z08A1 ARG 16 HB2 0.01 0.08 0.18 -0.04 1.90 2.12 2z08A1 ARG 16 HB3 0.05 0.03 0.02 -0.04 1.80 1.86 2z08A1 ARG 16 HG2 0.18 -0.01 -0.03 -0.04 1.67 1.78 2z08A1 ARG 16 HG3 -0.01 0.12 -0.09 -0.04 1.67 1.65 2z08A1 ARG 16 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.08 2z08A1 ARG 16 HD3 0.04 0.02 -0.02 -0.04 3.22 3.22 2z08A1 ARG 17 H -0.01 0.45 -0.16 -0.55 8.46 8.19 2z08A1 ARG 17 HA 0.01 0.06 0.46 -0.75 4.34 4.12 2z08A1 ARG 17 HB2 -0.03 0.08 0.15 -0.04 1.90 2.06 2z08A1 ARG 17 HB3 -0.01 -0.00 0.00 -0.04 1.80 1.75 2z08A1 ARG 17 HG2 -0.02 -0.01 0.02 -0.04 1.67 1.61 2z08A1 ARG 17 HG3 -0.05 0.07 0.06 -0.04 1.67 1.70 2z08A1 ARG 17 HD2 -0.05 0.02 -0.01 -0.04 3.22 3.14 2z08A1 ARG 17 HD3 -0.07 -0.04 -0.02 -0.04 3.22 3.05 2z08A1 ALA 18 H 0.04 0.45 -0.14 -0.55 8.40 8.20 2z08A1 ALA 18 HA 0.03 0.03 0.41 -0.75 4.34 4.05 2z08A1 ALA 18 HB3 0.05 0.01 -0.08 -0.04 1.41 1.34 2z08A1 ALA 19 H 0.12 0.42 -0.37 -0.55 8.40 8.02 2z08A1 ALA 19 HA 0.06 0.02 0.46 -0.75 4.34 4.13 2z08A1 ALA 19 HB3 0.10 0.04 0.05 -0.04 1.41 1.57 2z08A1 GLU 20 H 0.04 0.40 -0.14 -0.55 8.60 8.36 2z08A1 GLU 20 HA 0.01 0.11 0.46 -0.75 4.29 4.12 2z08A1 GLU 20 HB2 0.02 0.11 0.17 -0.04 2.09 2.35 2z08A1 GLU 20 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 2z08A1 GLU 20 HG2 0.01 0.02 0.05 -0.04 2.34 2.39 2z08A1 GLU 20 HG3 0.03 0.19 0.11 -0.04 2.34 2.63 2z08A1 VAL 21 H 0.02 0.45 -0.16 -0.55 8.24 8.00 2z08A1 VAL 21 HA 0.02 0.03 0.34 -0.75 4.13 3.77 2z08A1 VAL 21 HB 0.02 0.06 0.10 -0.04 2.12 2.26 2z08A1 VAL 21 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 2z08A1 VAL 21 HG23 0.02 0.02 -0.01 -0.04 0.95 0.93 2z08A1 ALA 22 H 0.02 0.61 -0.20 -0.55 8.40 8.28 2z08A1 ALA 22 HA -0.00 -0.01 0.34 -0.75 4.34 3.92 2z08A1 ALA 22 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 2z08A1 LYS 23 H 0.01 0.60 -0.18 -0.55 8.42 8.30 2z08A1 LYS 23 HA 0.01 0.04 0.45 -0.75 4.32 4.06 2z08A1 LYS 23 HB2 -0.00 0.04 0.16 -0.04 1.87 2.04 2z08A1 LYS 23 HB3 0.01 0.06 0.20 -0.04 1.79 2.01 2z08A1 LYS 23 HG2 0.01 -0.09 -0.10 -0.04 1.46 1.23 2z08A1 LYS 23 HG3 0.00 0.10 0.10 -0.04 1.46 1.62 2z08A1 LYS 23 HD2 -0.01 0.22 0.17 -0.04 1.69 2.04 2z08A1 LYS 23 HD3 0.00 -0.08 0.05 -0.04 1.68 1.61 2z08A1 LYS 23 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2z08A1 LYS 23 HE3 0.00 -0.09 -0.02 -0.04 2.99 2.84 2z08A1 ALA 24 H 0.02 0.48 -0.22 -0.55 8.40 8.13 2z08A1 ALA 24 HA 0.02 0.02 0.32 -0.75 4.34 3.96 2z08A1 ALA 24 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 2z08A1 GLU 25 H 0.05 0.56 -0.15 -0.55 8.60 8.51 2z08A1 GLU 25 HA 0.18 0.01 0.53 -0.75 4.29 4.25 2z08A1 GLU 25 HB2 0.04 0.11 0.10 -0.04 2.09 2.30 2z08A1 GLU 25 HB3 0.10 -0.03 -0.12 -0.04 1.99 1.90 2z08A1 GLU 25 HG2 0.07 0.09 0.02 -0.04 2.34 2.47 2z08A1 GLU 25 HG3 0.01 -0.07 -0.09 -0.04 2.34 2.15 2z08A1 ALA 26 H 0.05 0.56 -0.17 -0.55 8.40 8.30 2z08A1 ALA 26 HA 0.10 -0.02 0.36 -0.75 4.34 4.02 2z08A1 ALA 26 HB3 0.03 0.08 -0.00 -0.04 1.41 1.47 2z08A1 GLU 27 H 0.04 0.51 -0.17 -0.55 8.60 8.43 2z08A1 GLU 27 HA 0.02 0.04 0.47 -0.75 4.29 4.06 2z08A1 GLU 27 HB2 0.02 0.05 0.12 -0.04 2.09 2.24 2z08A1 GLU 27 HB3 0.02 0.04 0.19 -0.04 1.99 2.19 2z08A1 GLU 27 HG2 0.00 -0.05 -0.04 -0.04 2.34 2.22 2z08A1 GLU 27 HG3 0.01 0.00 -0.05 -0.04 2.34 2.26 2z08A1 ALA 28 H 0.03 0.59 -0.11 -0.55 8.40 8.36 2z08A1 ALA 28 HA -0.05 -0.01 0.32 -0.75 4.34 3.84 2z08A1 ALA 28 HB3 -0.11 -0.01 0.11 -0.04 1.41 1.35 2z08A1 HIS 29 H 0.13 0.36 -0.33 -0.55 8.41 8.02 2z08A1 HIS 29 HA 0.04 0.07 0.63 -0.75 4.63 4.62 2z08A1 HIS 29 HB2 0.11 0.07 0.05 -0.04 3.26 3.46 2z08A1 HIS 29 HB3 0.11 0.16 0.13 -0.04 3.20 3.55 2z08A1 HIS 29 HD2 -0.01 0.01 0.03 -0.04 6.97 6.95 2z08A1 HIS 29 HE1 0.21 -0.07 -0.03 -0.04 7.75 7.81 2z08A1 GLY 30 H 0.07 0.29 -0.28 -0.55 8.43 7.96 2z08A1 GLY 30 HA2 0.04 0.00 0.34 -0.51 4.01 3.89 2z08A1 GLY 30 HA3 0.05 -0.04 0.43 -0.51 4.01 3.94 2z08A1 ALA 31 H 0.09 0.39 0.05 -0.55 8.40 8.37 2z08A1 ALA 31 HA 0.06 0.22 0.73 -0.75 4.34 4.60 2z08A1 ALA 31 HB3 0.09 0.01 -0.30 -0.04 1.41 1.17 2z08A1 ARG 32 H 0.03 0.62 0.27 -0.55 8.46 8.84 2z08A1 ARG 32 HA 0.02 0.06 0.68 -0.75 4.34 4.34 2z08A1 ARG 32 HB2 0.02 0.02 0.15 -0.04 1.90 2.05 2z08A1 ARG 32 HB3 0.02 0.04 0.26 -0.04 1.80 2.08 2z08A1 ARG 32 HG2 0.01 0.02 -0.19 -0.04 1.67 1.47 2z08A1 ARG 32 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 2z08A1 ARG 32 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 2z08A1 ARG 32 HD3 0.01 0.05 0.01 -0.04 3.22 3.25 2z08A1 LEU 33 H 0.01 0.20 0.19 -0.55 8.37 8.22 2z08A1 LEU 33 HA -0.00 0.22 0.90 -0.75 4.35 4.71 2z08A1 LEU 33 HB2 0.01 0.02 -0.09 -0.04 1.64 1.54 2z08A1 LEU 33 HB3 -0.00 -0.00 0.05 -0.04 1.64 1.65 2z08A1 LEU 33 HG -0.01 -0.02 -0.40 -0.04 1.64 1.17 2z08A1 LEU 33 HD13 -0.01 0.02 -0.15 -0.04 0.93 0.75 2z08A1 LEU 33 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.66 2z08A1 ILE 34 H -0.01 0.65 0.41 -0.55 8.25 8.75 2z08A1 ILE 34 HA -0.00 0.33 0.98 -0.75 4.18 4.73 2z08A1 ILE 34 HB -0.00 -0.09 0.09 -0.04 1.89 1.85 2z08A1 ILE 34 HG12 -0.00 -0.05 -0.32 -0.04 1.49 1.08 2z08A1 ILE 34 HG13 -0.00 0.01 -0.10 -0.04 1.21 1.08 2z08A1 ILE 34 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 2z08A1 ILE 34 HD13 0.00 0.04 -0.07 -0.04 0.88 0.80 2z08A1 VAL 35 H -0.01 0.77 0.43 -0.55 8.24 8.88 2z08A1 VAL 35 HA 0.01 0.19 1.04 -0.75 4.13 4.62 2z08A1 VAL 35 HB -0.05 -0.06 0.01 -0.04 2.12 1.98 2z08A1 VAL 35 HG13 -0.05 0.03 -0.20 -0.04 0.97 0.71 2z08A1 VAL 35 HG23 -0.05 0.00 -0.10 -0.04 0.95 0.76 2z08A1 VAL 36 H 0.06 0.61 0.38 -0.55 8.24 8.74 2z08A1 VAL 36 HA 0.06 0.31 1.06 -0.75 4.13 4.81 2z08A1 VAL 36 HB 0.03 -0.01 0.02 -0.04 2.12 2.12 2z08A1 VAL 36 HG13 0.02 0.01 -0.35 -0.04 0.97 0.61 2z08A1 VAL 36 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 2z08A1 HIS 37 H 0.13 0.70 0.36 -0.55 8.41 9.06 2z08A1 HIS 37 HA 0.08 0.16 0.78 -0.75 4.63 4.89 2z08A1 HIS 37 HB2 0.15 0.02 0.03 -0.04 3.26 3.41 2z08A1 HIS 37 HB3 0.09 0.00 0.11 -0.04 3.20 3.36 2z08A1 HIS 37 HD2 0.11 0.09 -0.01 -0.04 6.97 7.11 2z08A1 HIS 37 HE1 0.04 -0.12 0.11 -0.04 7.75 7.73 2z08A1 ALA 38 H -0.18 0.11 0.08 -0.55 8.40 7.86 2z08A1 ALA 38 HA -0.23 0.24 0.76 -0.75 4.34 4.36 2z08A1 ALA 38 HB3 -0.15 -0.00 -0.18 -0.04 1.41 1.04 2z08A1 TYR 39 H -0.54 0.64 0.38 -0.55 8.29 8.21 2z08A1 TYR 39 HA -0.15 0.11 0.88 -0.75 4.56 4.65 2z08A1 TYR 39 HB2 -0.03 -0.03 0.07 -0.04 3.06 3.02 2z08A1 TYR 39 HB3 -0.08 0.02 -0.01 -0.04 2.98 2.86 2z08A1 TYR 39 HD2 -0.04 0.09 -0.14 -0.04 7.15 7.02 2z08A1 TYR 39 HE2 -0.02 -0.00 -0.16 -0.04 6.85 6.64 2z08A1 GLU 40 H 0.09 0.10 0.15 -0.55 8.60 8.40 2z08A1 GLU 40 HA -0.09 0.16 0.65 -0.75 4.29 4.26 2z08A1 PRO 41 HA 0.03 0.10 0.20 -0.51 4.44 4.25 2z08A1 PRO 41 HB2 0.01 0.02 0.03 -0.04 2.28 2.29 2z08A1 PRO 41 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 2z08A1 PRO 41 HG2 -0.02 0.04 0.03 -0.04 2.03 2.04 2z08A1 PRO 41 HG3 -0.03 0.06 0.05 -0.04 2.03 2.07 2z08A1 PRO 41 HD2 -0.03 0.09 0.12 -0.04 3.68 3.82 2z08A1 PRO 41 HD3 -0.07 0.08 0.12 -0.04 3.65 3.74 2z08A1 ARG 57 H -0.03 0.18 0.17 -0.55 8.46 8.24 2z08A1 ARG 57 HA -0.02 0.14 0.58 -0.75 4.34 4.28 2z08A1 ARG 57 HB2 -0.01 0.02 0.19 -0.04 1.90 2.06 2z08A1 ARG 57 HB3 -0.01 0.03 -0.06 -0.04 1.80 1.72 2z08A1 ARG 57 HG2 -0.00 0.03 0.03 -0.04 1.67 1.69 2z08A1 ARG 57 HG3 -0.01 -0.01 0.10 -0.04 1.67 1.71 2z08A1 ARG 57 HD2 -0.01 -0.00 0.06 -0.04 3.22 3.23 2z08A1 ARG 57 HD3 -0.01 0.04 0.03 -0.04 3.22 3.24 2z08A1 ARG 58 H -0.04 0.11 0.01 -0.55 8.46 7.98 2z08A1 ARG 58 HA -0.01 0.08 0.47 -0.75 4.34 4.12 2z08A1 ARG 58 HB2 -0.00 0.03 0.13 -0.04 1.90 2.02 2z08A1 ARG 58 HB3 -0.08 -0.03 -0.82 -0.04 1.80 0.82 2z08A1 ARG 58 HG2 0.07 0.08 -0.19 -0.04 1.67 1.59 2z08A1 ARG 58 HG3 -0.02 -0.04 -0.22 -0.04 1.67 1.34 2z08A1 ARG 58 HD2 0.05 -0.03 0.06 -0.04 3.22 3.26 2z08A1 ARG 58 HD3 0.11 0.23 0.07 -0.04 3.22 3.59 2z08A1 LEU 59 H -0.17 0.10 -0.35 -0.55 8.37 7.40 2z08A1 LEU 59 HA -0.40 0.06 0.39 -0.75 4.35 3.64 2z08A1 LEU 59 HB2 -0.15 0.23 0.08 -0.04 1.64 1.76 2z08A1 LEU 59 HB3 -0.16 0.02 -0.06 -0.04 1.64 1.39 2z08A1 LEU 59 HG -0.39 -0.09 -0.01 -0.04 1.64 1.11 2z08A1 LEU 59 HD13 -0.11 0.04 0.02 -0.04 0.93 0.84 2z08A1 LEU 59 HD23 -0.75 -0.00 -0.05 -0.04 0.89 0.05 2z08A1 GLU 60 H -0.07 0.53 -0.14 -0.55 8.60 8.38 2z08A1 GLU 60 HA -0.03 0.05 0.47 -0.75 4.29 4.02 2z08A1 GLU 60 HB2 -0.02 0.03 0.23 -0.04 2.09 2.28 2z08A1 GLU 60 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.90 2z08A1 GLU 60 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.29 2z08A1 GLU 60 HG3 -0.03 0.10 0.07 -0.04 2.34 2.44 2z08A1 ARG 61 H -0.01 0.56 -0.11 -0.55 8.46 8.34 2z08A1 ARG 61 HA 0.01 0.01 0.41 -0.75 4.34 4.02 2z08A1 ARG 61 HB2 0.01 0.01 0.14 -0.04 1.90 2.02 2z08A1 ARG 61 HB3 0.03 0.08 0.19 -0.04 1.80 2.05 2z08A1 ARG 61 HG2 0.06 -0.01 -0.21 -0.04 1.67 1.47 2z08A1 ARG 61 HG3 0.03 -0.02 0.05 -0.04 1.67 1.68 2z08A1 ARG 61 HD2 0.03 0.01 0.03 -0.04 3.22 3.25 2z08A1 ARG 61 HD3 0.06 -0.02 -0.00 -0.04 3.22 3.22 2z08A1 ALA 62 H 0.02 0.56 -0.22 -0.55 8.40 8.20 2z08A1 ALA 62 HA 0.26 -0.03 0.36 -0.75 4.34 4.18 2z08A1 ALA 62 HB3 0.13 0.01 0.06 -0.04 1.41 1.57 2z08A1 GLU 63 H 0.02 0.71 -0.13 -0.55 8.60 8.64 2z08A1 GLU 63 HA 0.06 0.02 0.47 -0.75 4.29 4.09 2z08A1 GLU 63 HB2 0.00 0.13 0.13 -0.04 2.09 2.31 2z08A1 GLU 63 HB3 0.01 -0.05 -0.03 -0.04 1.99 1.87 2z08A1 GLU 63 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 2z08A1 GLU 63 HG3 -0.02 0.21 0.05 -0.04 2.34 2.53 2z08A1 GLY 64 H 0.02 0.54 -0.19 -0.55 8.43 8.25 2z08A1 GLY 64 HA2 0.00 0.02 0.48 -0.51 4.01 4.01 2z08A1 GLY 64 HA3 0.01 0.06 0.31 -0.51 4.01 3.88 2z08A1 VAL 65 H 0.01 0.50 -0.11 -0.55 8.24 8.08 2z08A1 VAL 65 HA 0.01 -0.01 0.39 -0.75 4.13 3.77 2z08A1 VAL 65 HB -0.25 0.15 0.12 -0.04 2.12 2.10 2z08A1 VAL 65 HG13 -0.35 -0.02 -0.29 -0.04 0.97 0.27 2z08A1 VAL 65 HG23 -0.06 0.02 0.00 -0.04 0.95 0.87 2z08A1 LEU 66 H 0.03 0.63 -0.15 -0.55 8.37 8.34 2z08A1 LEU 66 HA -0.02 -0.04 0.40 -0.75 4.35 3.93 2z08A1 LEU 66 HB2 0.15 0.03 0.04 -0.04 1.64 1.83 2z08A1 LEU 66 HB3 0.05 0.11 0.07 -0.04 1.64 1.84 2z08A1 LEU 66 HG 0.01 -0.01 -0.26 -0.04 1.64 1.34 2z08A1 LEU 66 HD13 0.06 -0.03 -0.19 -0.04 0.93 0.73 2z08A1 LEU 66 HD23 0.07 0.02 -0.43 -0.04 0.89 0.50 2z08A1 GLU 67 H -0.01 0.63 -0.19 -0.55 8.60 8.48 2z08A1 GLU 67 HA -0.03 0.03 0.37 -0.75 4.29 3.90 2z08A1 GLU 67 HB2 -0.01 0.13 0.15 -0.04 2.09 2.32 2z08A1 GLU 67 HB3 -0.02 -0.07 -0.01 -0.04 1.99 1.85 2z08A1 GLU 67 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 2z08A1 GLU 67 HG3 -0.00 0.27 0.04 -0.04 2.34 2.61 2z08A1 GLU 68 H -0.03 0.51 -0.26 -0.55 8.60 8.27 2z08A1 GLU 68 HA -0.04 0.05 0.52 -0.75 4.29 4.06 2z08A1 GLU 68 HB2 0.02 0.01 0.10 -0.04 2.09 2.17 2z08A1 GLU 68 HB3 0.06 0.15 0.17 -0.04 1.99 2.33 2z08A1 GLU 68 HG2 0.04 -0.03 -0.24 -0.04 2.34 2.08 2z08A1 GLU 68 HG3 0.02 -0.01 0.05 -0.04 2.34 2.35 2z08A1 ALA 69 H -0.32 0.43 -0.14 -0.55 8.40 7.82 2z08A1 ALA 69 HA -0.78 -0.02 0.33 -0.75 4.34 3.11 2z08A1 ALA 69 HB3 -0.77 0.02 0.02 -0.04 1.41 0.64 2z08A1 ARG 70 H -0.14 0.48 -0.32 -0.55 8.46 7.92 2z08A1 ARG 70 HA -0.08 -0.00 0.29 -0.75 4.34 3.79 2z08A1 ARG 70 HB2 -0.06 0.03 0.03 -0.04 1.90 1.87 2z08A1 ARG 70 HB3 -0.05 0.07 0.06 -0.04 1.80 1.84 2z08A1 ARG 70 HG2 -0.03 -0.03 -0.09 -0.04 1.67 1.47 2z08A1 ARG 70 HG3 -0.04 -0.02 -0.04 -0.04 1.67 1.53 2z08A1 ARG 70 HD2 -0.02 0.01 -0.24 -0.04 3.22 2.93 2z08A1 ARG 70 HD3 -0.02 -0.06 -0.07 -0.04 3.22 3.03 2z08A1 ALA 71 H -0.09 0.45 -0.26 -0.55 8.40 7.96 2z08A1 ALA 71 HA -0.04 0.01 0.28 -0.75 4.34 3.84 2z08A1 ALA 71 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 2z08A1 LEU 72 H -0.10 0.48 -0.18 -0.55 8.37 8.02 2z08A1 LEU 72 HA -0.03 0.04 0.25 -0.75 4.35 3.85 2z08A1 LEU 72 HB2 -0.11 0.09 0.12 -0.04 1.64 1.70 2z08A1 LEU 72 HB3 -0.02 -0.05 -0.05 -0.04 1.64 1.48 2z08A1 LEU 72 HG 0.01 -0.02 0.02 -0.04 1.64 1.60 2z08A1 LEU 72 HD13 -0.01 0.04 -0.04 -0.04 0.93 0.87 2z08A1 LEU 72 HD23 0.07 -0.02 -0.02 -0.04 0.89 0.87 2z08A1 THR 73 H -0.08 0.28 -0.33 -0.55 8.28 7.60 2z08A1 THR 73 HA -0.02 0.21 0.90 -0.75 4.39 4.72 2z08A1 THR 73 HB -0.03 -0.02 0.01 -0.04 4.32 4.24 2z08A1 THR 73 HG23 -0.06 0.01 -0.07 -0.04 1.22 1.07 2z08A1 GLY 74 H -0.04 0.51 -0.03 -0.55 8.43 8.33 2z08A1 GLY 74 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 2z08A1 GLY 74 HA3 -0.01 0.02 0.40 -0.51 4.01 3.90 2z08A1 VAL 75 H -0.03 0.00 -0.26 -0.55 8.24 7.40 2z08A1 VAL 75 HA -0.01 0.15 0.39 -0.75 4.13 3.90 2z08A1 VAL 75 HB -0.01 0.10 0.03 -0.04 2.12 2.20 2z08A1 VAL 75 HG13 -0.02 -0.02 -0.15 -0.04 0.97 0.75 2z08A1 VAL 75 HG23 -0.03 -0.03 -0.18 -0.04 0.95 0.67 2z08A1 PRO 76 HA -0.01 0.14 0.53 -0.51 4.44 4.60 2z08A1 PRO 76 HB2 -0.00 -0.13 0.06 -0.04 2.28 2.17 2z08A1 PRO 76 HB3 -0.00 0.07 0.13 -0.04 2.02 2.18 2z08A1 PRO 76 HG2 -0.00 -0.03 0.05 -0.04 2.03 2.00 2z08A1 PRO 76 HG3 -0.00 0.07 0.09 -0.04 2.03 2.15 2z08A1 PRO 76 HD2 -0.00 0.15 0.23 -0.04 3.68 4.02 2z08A1 PRO 76 HD3 -0.00 0.20 0.20 -0.04 3.65 4.01 2z08A1 LYS 77 H -0.00 0.13 0.17 -0.55 8.42 8.17 2z08A1 LYS 77 HA -0.01 0.12 0.30 -0.75 4.32 3.98 2z08A1 LYS 77 HB2 -0.00 -0.05 0.13 -0.04 1.87 1.91 2z08A1 LYS 77 HB3 0.00 0.04 0.04 -0.04 1.79 1.83 2z08A1 LYS 77 HG2 -0.00 0.04 0.07 -0.04 1.46 1.53 2z08A1 LYS 77 HG3 -0.00 -0.02 0.15 -0.04 1.46 1.54 2z08A1 LYS 77 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.68 2z08A1 LYS 77 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 2z08A1 LYS 77 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.96 2z08A1 LYS 77 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 2z08A1 GLU 78 H 0.00 0.06 -0.16 -0.55 8.60 7.95 2z08A1 GLU 78 HA 0.00 0.08 0.32 -0.75 4.29 3.94 2z08A1 GLU 78 HB2 0.00 0.01 -0.00 -0.04 2.09 2.06 2z08A1 GLU 78 HB3 0.00 0.04 0.09 -0.04 1.99 2.08 2z08A1 GLU 78 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 2z08A1 GLU 78 HG3 0.00 -0.10 0.04 -0.04 2.34 2.24 2z08A1 ASP 79 H -0.00 0.44 -0.69 -0.55 8.40 7.60 2z08A1 ASP 79 HA 0.00 0.17 0.84 -0.75 4.63 4.89 2z08A1 ASP 79 HB2 -0.00 0.06 0.11 -0.04 2.71 2.83 2z08A1 ASP 79 HB3 -0.00 0.10 0.34 -0.04 2.70 3.09 2z08A1 ALA 80 H 0.00 0.51 -0.19 -0.55 8.40 8.17 2z08A1 ALA 80 HA -0.00 0.18 0.88 -0.75 4.34 4.65 2z08A1 ALA 80 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.32 2z08A1 LEU 81 H 0.03 0.68 0.35 -0.55 8.37 8.88 2z08A1 LEU 81 HA 0.03 0.23 0.93 -0.75 4.35 4.79 2z08A1 LEU 81 HB2 0.02 -0.08 0.00 -0.04 1.64 1.54 2z08A1 LEU 81 HB3 0.02 0.03 -0.10 -0.04 1.64 1.55 2z08A1 LEU 81 HG 0.01 0.02 -0.32 -0.04 1.64 1.31 2z08A1 LEU 81 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 2z08A1 LEU 81 HD23 0.01 0.08 -0.20 -0.04 0.89 0.74 2z08A1 LEU 82 H 0.06 0.20 0.20 -0.55 8.37 8.28 2z08A1 LEU 82 HA 0.11 0.23 0.88 -0.75 4.35 4.82 2z08A1 LEU 82 HB2 0.09 -0.01 0.20 -0.04 1.64 1.88 2z08A1 LEU 82 HB3 0.20 -0.01 -0.05 -0.04 1.64 1.73 2z08A1 LEU 82 HG 0.09 0.00 -0.03 -0.04 1.64 1.66 2z08A1 LEU 82 HD13 0.18 -0.00 -0.06 -0.04 0.93 1.01 2z08A1 LEU 82 HD23 0.19 -0.00 -0.19 -0.04 0.89 0.85 2z08A1 LEU 83 H -0.01 0.55 0.32 -0.55 8.37 8.68 2z08A1 LEU 83 HA -0.05 0.18 0.77 -0.75 4.35 4.50 2z08A1 LEU 83 HB2 -0.10 -0.11 -0.20 -0.04 1.64 1.19 2z08A1 LEU 83 HB3 -0.08 0.01 -0.00 -0.04 1.64 1.53 2z08A1 LEU 83 HG -0.00 0.01 -0.42 -0.04 1.64 1.19 2z08A1 LEU 83 HD13 -0.02 0.02 -0.25 -0.04 0.93 0.64 2z08A1 LEU 83 HD23 -0.01 0.07 -0.21 -0.04 0.89 0.70 2z08A1 GLU 84 H -0.19 0.21 0.16 -0.55 8.60 8.24 2z08A1 GLU 84 HA -0.79 0.29 1.04 -0.75 4.29 4.08 2z08A1 GLU 84 HB2 -0.62 0.01 -0.10 -0.04 2.09 1.34 2z08A1 GLU 84 HB3 -0.22 -0.01 0.06 -0.04 1.99 1.77 2z08A1 GLU 84 HG2 -0.56 0.11 -0.03 -0.04 2.34 1.83 2z08A1 GLU 84 HG3 -0.12 -0.03 -0.07 -0.04 2.34 2.08 2z08A1 GLY 85 H -0.30 0.54 0.25 -0.55 8.43 8.37 2z08A1 GLY 85 HA2 -0.11 -0.01 0.20 -0.51 4.01 3.58 2z08A1 GLY 85 HA3 -0.11 0.26 0.97 -0.51 4.01 4.63 2z08A1 VAL 86 H -0.06 0.16 0.13 -0.55 8.24 7.92 2z08A1 VAL 86 HA -0.05 0.12 0.53 -0.75 4.13 3.98 2z08A1 VAL 86 HB -0.04 -0.01 0.16 -0.04 2.12 2.18 2z08A1 VAL 86 HG13 -0.03 -0.04 -0.07 -0.04 0.97 0.79 2z08A1 VAL 86 HG23 -0.03 0.03 0.07 -0.04 0.95 0.98 2z08A1 PRO 87 HA -0.07 0.09 0.14 -0.51 4.44 4.09 2z08A1 PRO 87 HB2 -0.03 -0.09 0.06 -0.04 2.28 2.18 2z08A1 PRO 87 HB3 -0.03 0.06 0.00 -0.04 2.02 2.01 2z08A1 PRO 87 HG2 -0.03 -0.02 0.05 -0.04 2.03 2.00 2z08A1 PRO 87 HG3 -0.07 0.17 -0.02 -0.04 2.03 2.07 2z08A1 PRO 87 HD2 -0.04 0.02 0.17 -0.04 3.68 3.79 2z08A1 PRO 87 HD3 -0.05 0.24 0.27 -0.04 3.65 4.07 2z08A1 ALA 88 H -0.03 0.08 -0.15 -0.55 8.40 7.75 2z08A1 ALA 88 HA -0.03 0.08 0.26 -0.75 4.34 3.90 2z08A1 ALA 88 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 2z08A1 GLU 89 H -0.03 0.07 -0.34 -0.55 8.60 7.76 2z08A1 GLU 89 HA -0.02 0.12 0.38 -0.75 4.29 4.01 2z08A1 GLU 89 HB2 -0.04 0.03 0.12 -0.04 2.09 2.16 2z08A1 GLU 89 HB3 -0.03 0.05 0.02 -0.04 1.99 1.99 2z08A1 GLU 89 HG2 -0.03 -0.12 -0.01 -0.04 2.34 2.14 2z08A1 GLU 89 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.29 2z08A1 ALA 90 H -0.05 0.43 -0.26 -0.55 8.40 7.98 2z08A1 ALA 90 HA -0.05 0.06 0.30 -0.75 4.34 3.90 2z08A1 ALA 90 HB3 -0.08 0.02 -0.18 -0.04 1.41 1.13 2z08A1 ILE 91 H -0.03 0.67 -0.08 -0.55 8.25 8.26 2z08A1 ILE 91 HA -0.01 0.03 0.46 -0.75 4.18 3.90 2z08A1 ILE 91 HB -0.02 0.09 0.05 -0.04 1.89 1.96 2z08A1 ILE 91 HG12 -0.01 -0.12 -0.16 -0.04 1.49 1.16 2z08A1 ILE 91 HG13 0.01 0.00 -0.08 -0.04 1.21 1.10 2z08A1 ILE 91 HG23 -0.01 0.00 -0.22 -0.04 0.93 0.67 2z08A1 ILE 91 HD13 -0.02 0.21 -0.09 -0.04 0.88 0.94 2z08A1 LEU 92 H -0.02 0.57 -0.21 -0.55 8.37 8.16 2z08A1 LEU 92 HA -0.01 0.06 0.42 -0.75 4.35 4.05 2z08A1 LEU 92 HB2 -0.02 0.03 0.12 -0.04 1.64 1.73 2z08A1 LEU 92 HB3 -0.01 0.03 -0.03 -0.04 1.64 1.59 2z08A1 LEU 92 HG -0.02 -0.06 -0.01 -0.04 1.64 1.52 2z08A1 LEU 92 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.67 2z08A1 LEU 92 HD23 -0.01 0.06 -0.11 -0.04 0.89 0.78 2z08A1 GLN 93 H -0.02 0.56 -0.15 -0.55 8.47 8.31 2z08A1 GLN 93 HA -0.01 0.05 0.42 -0.75 4.36 4.06 2z08A1 GLN 93 HB2 -0.02 0.02 0.11 -0.04 2.15 2.22 2z08A1 GLN 93 HB3 -0.02 0.04 0.13 -0.04 2.02 2.12 2z08A1 GLN 93 HG2 -0.01 0.00 -0.18 -0.04 2.40 2.17 2z08A1 GLN 93 HG3 -0.01 -0.03 0.06 -0.04 2.39 2.37 2z08A1 GLN 93 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 2z08A1 GLN 93 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 2z08A1 ALA 94 H -0.02 0.57 -0.14 -0.55 8.40 8.26 2z08A1 ALA 94 HA -0.01 0.01 0.48 -0.75 4.34 4.07 2z08A1 ALA 94 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.37 2z08A1 ALA 95 H -0.01 0.53 -0.29 -0.55 8.40 8.09 2z08A1 ALA 95 HA -0.01 -0.01 0.39 -0.75 4.34 3.96 2z08A1 ALA 95 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 2z08A1 ARG 96 H -0.01 0.51 -0.19 -0.55 8.46 8.23 2z08A1 ARG 96 HA -0.00 0.09 0.48 -0.75 4.34 4.15 2z08A1 ARG 96 HB2 -0.01 0.04 0.18 -0.04 1.90 2.08 2z08A1 ARG 96 HB3 -0.00 -0.05 0.02 -0.04 1.80 1.73 2z08A1 ARG 96 HG2 -0.00 0.00 0.03 -0.04 1.67 1.66 2z08A1 ARG 96 HG3 -0.01 0.24 0.08 -0.04 1.67 1.95 2z08A1 ARG 96 HD2 -0.00 -0.03 0.00 -0.04 3.22 3.15 2z08A1 ARG 96 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.18 2z08A1 ALA 97 H -0.00 0.55 -0.03 -0.55 8.40 8.37 2z08A1 ALA 97 HA -0.00 0.02 0.42 -0.75 4.34 4.02 2z08A1 ALA 97 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 2z08A1 GLU 98 H -0.00 0.50 -0.30 -0.55 8.60 8.25 2z08A1 GLU 98 HA 0.00 0.09 0.50 -0.75 4.29 4.13 2z08A1 GLU 98 HB2 -0.00 0.05 -0.03 -0.04 2.09 2.06 2z08A1 GLU 98 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 2z08A1 GLU 98 HG2 -0.00 -0.09 -0.07 -0.04 2.34 2.14 2z08A1 GLU 98 HG3 -0.00 -0.05 -0.07 -0.04 2.34 2.17 2z08A1 LYS 99 H 0.00 0.29 -0.58 -0.55 8.42 7.57 2z08A1 LYS 99 HA 0.01 0.07 0.30 -0.75 4.32 3.94 2z08A1 LYS 99 HB2 0.01 0.07 0.15 -0.04 1.87 2.06 2z08A1 LYS 99 HB3 0.01 -0.05 0.14 -0.04 1.79 1.84 2z08A1 LYS 99 HG2 0.01 0.02 -0.39 -0.04 1.46 1.06 2z08A1 LYS 99 HG3 0.01 -0.09 -0.06 -0.04 1.46 1.27 2z08A1 LYS 99 HD2 0.01 -0.00 0.06 -0.04 1.69 1.71 2z08A1 LYS 99 HD3 0.00 0.24 0.03 -0.04 1.68 1.91 2z08A1 LYS 99 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 2z08A1 LYS 99 HE3 0.00 -0.06 0.01 -0.04 2.99 2.91 2z08A1 ALA 100 H -0.00 0.46 -0.05 -0.55 8.40 8.26 2z08A1 ALA 100 HA -0.01 0.05 0.30 -0.75 4.34 3.93 2z08A1 ALA 100 HB3 -0.02 -0.03 -0.08 -0.04 1.41 1.24 2z08A1 ASP 101 H -0.01 0.85 0.48 -0.55 8.40 9.17 2z08A1 ASP 101 HA 0.06 0.17 0.75 -0.75 4.63 4.85 2z08A1 ASP 101 HB2 0.14 -0.15 0.26 -0.04 2.71 2.93 2z08A1 ASP 101 HB3 0.29 0.10 0.28 -0.04 2.70 3.32 2z08A1 LEU 102 H -0.12 0.25 0.21 -0.55 8.37 8.17 2z08A1 LEU 102 HA -0.25 0.26 0.59 -0.75 4.35 4.19 2z08A1 LEU 102 HB2 -1.46 0.08 -0.19 -0.04 1.64 0.03 2z08A1 LEU 102 HB3 -0.52 -0.09 -0.03 -0.04 1.64 0.96 2z08A1 LEU 102 HG -0.31 -0.02 -0.40 -0.04 1.64 0.87 2z08A1 LEU 102 HD13 -0.43 0.03 -0.16 -0.04 0.93 0.33 2z08A1 LEU 102 HD23 -0.57 -0.02 -0.15 -0.04 0.89 0.11 2z08A1 ILE 103 H -0.12 0.64 0.24 -0.55 8.25 8.46 2z08A1 ILE 103 HA -0.07 0.29 1.01 -0.75 4.18 4.65 2z08A1 ILE 103 HB -0.04 -0.01 0.08 -0.04 1.89 1.88 2z08A1 ILE 103 HG12 -0.04 0.07 -0.24 -0.04 1.49 1.23 2z08A1 ILE 103 HG13 -0.03 -0.05 -0.12 -0.04 1.21 0.98 2z08A1 ILE 103 HG23 -0.03 -0.03 -0.21 -0.04 0.93 0.61 2z08A1 ILE 103 HD13 -0.03 0.02 -0.08 -0.04 0.88 0.75 2z08A1 VAL 104 H -0.04 0.73 0.39 -0.55 8.24 8.76 2z08A1 VAL 104 HA -0.04 0.25 1.02 -0.75 4.13 4.60 2z08A1 VAL 104 HB -0.01 -0.06 0.11 -0.04 2.12 2.12 2z08A1 VAL 104 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 2z08A1 VAL 104 HG23 -0.09 0.01 -0.21 -0.04 0.95 0.62 2z08A1 MET 105 H -0.01 0.70 0.36 -0.55 8.47 8.97 2z08A1 MET 105 HA 0.02 0.15 0.58 -0.75 4.52 4.51 2z08A1 MET 105 HB2 -0.01 -0.11 0.13 -0.04 2.15 2.12 2z08A1 MET 105 HB3 -0.01 0.06 -0.16 -0.04 2.03 1.88 2z08A1 MET 105 HG2 -0.02 0.04 -0.16 -0.04 2.63 2.45 2z08A1 MET 105 HG3 -0.03 0.14 -0.22 -0.04 2.56 2.41 2z08A1 MET 105 HE3 -0.03 -0.02 -0.23 -0.04 2.10 1.78 2z08A1 GLY 106 H -0.01 0.06 0.14 -0.55 8.43 8.07 2z08A1 GLY 106 HA2 0.04 0.30 0.79 -0.51 4.01 4.63 2z08A1 GLY 106 HA3 0.03 -0.06 0.35 -0.51 4.01 3.82 2z08A1 THR 107 H 0.05 0.50 0.20 -0.55 8.28 8.48 2z08A1 THR 107 HA -0.09 0.15 0.64 -0.75 4.39 4.33 2z08A1 THR 107 HB -0.09 0.05 -0.00 -0.04 4.32 4.23 2z08A1 THR 107 HG23 -0.00 0.03 -0.22 -0.04 1.22 0.99 2z08A1 ARG 108 H -0.58 0.15 0.04 -0.55 8.46 7.52 2z08A1 ARG 108 HA -0.24 0.05 0.61 -0.75 4.34 4.01 2z08A1 ARG 108 HB2 -0.72 0.06 0.02 -0.04 1.90 1.21 2z08A1 ARG 108 HB3 -0.26 -0.12 0.15 -0.04 1.80 1.53 2z08A1 ARG 108 HG2 -0.18 -0.05 -0.02 -0.04 1.67 1.37 2z08A1 ARG 108 HG3 -0.23 0.02 -0.59 -0.04 1.67 0.84 2z08A1 ARG 108 HD2 -0.09 0.20 -0.15 -0.04 3.22 3.14 2z08A1 ARG 108 HD3 -0.12 0.02 -0.07 -0.04 3.22 3.02 2z08A1 GLY 109 H -0.17 0.14 0.11 -0.55 8.43 7.97 2z08A1 GLY 109 HA2 -0.07 0.11 0.78 -0.51 4.01 4.32 2z08A1 GLY 109 HA3 -0.08 0.02 0.31 -0.51 4.01 3.76 2z08A1 LEU 110 H -0.04 0.21 0.18 -0.55 8.37 8.18 2z08A1 LEU 110 HA -0.01 0.14 0.51 -0.75 4.35 4.23 2z08A1 LEU 110 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.69 2z08A1 LEU 110 HB3 -0.01 0.11 0.10 -0.04 1.64 1.80 2z08A1 LEU 110 HG -0.04 -0.16 0.08 -0.04 1.64 1.48 2z08A1 LEU 110 HD13 -0.00 0.06 0.06 -0.04 0.93 1.01 2z08A1 LEU 110 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.79 2z08A1 GLY 111 H -0.04 -0.09 -0.30 -0.55 8.43 7.46 2z08A1 GLY 111 HA2 -0.02 0.26 0.57 -0.51 4.01 4.32 2z08A1 GLY 111 HA3 -0.03 -0.04 0.32 -0.51 4.01 3.75 2z08A1 ALA 112 H -0.03 0.37 -0.44 -0.55 8.40 7.76 2z08A1 ALA 112 HA -0.05 -0.07 0.45 -0.75 4.34 3.91 2z08A1 ALA 112 HB3 -0.05 -0.04 0.05 -0.04 1.41 1.33 2z08A1 LEU 113 H -0.02 -0.09 0.31 -0.55 8.37 8.02 2z08A1 LEU 113 HA -0.00 0.25 0.71 -0.75 4.35 4.56 2z08A1 LEU 113 HB2 -0.01 -0.14 0.12 -0.04 1.64 1.57 2z08A1 LEU 113 HB3 -0.00 0.08 0.12 -0.04 1.64 1.80 2z08A1 LEU 113 HG -0.01 0.10 -0.12 -0.04 1.64 1.57 2z08A1 LEU 113 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 2z08A1 LEU 113 HD23 -0.00 0.06 -0.15 -0.04 0.89 0.75 2z08A1 GLY 114 H -0.02 -0.11 0.09 -0.55 8.43 7.85 2z08A1 GLY 114 HA2 -0.00 0.02 0.26 -0.51 4.01 3.78 2z08A1 GLY 114 HA3 0.01 0.20 0.62 -0.51 4.01 4.33 2z08A1 SER 115 H -0.01 -0.21 -0.06 -0.55 8.46 7.64 2z08A1 SER 115 HA 0.02 0.23 0.45 -0.75 4.49 4.43 2z08A1 SER 115 HB2 0.00 -0.03 -0.01 -0.04 3.95 3.87 2z08A1 SER 115 HB3 0.01 0.08 -0.02 -0.04 3.93 3.96 2z08A1 LEU 116 H -0.01 -0.20 0.04 -0.55 8.37 7.66 2z08A1 LEU 116 HA 0.05 0.20 0.69 -0.75 4.35 4.54 2z08A1 LEU 116 HB2 -0.06 -0.16 -0.05 -0.04 1.64 1.33 2z08A1 LEU 116 HB3 -0.08 0.17 -0.02 -0.04 1.64 1.67 2z08A1 LEU 116 HG -0.01 -0.04 0.00 -0.04 1.64 1.55 2z08A1 LEU 116 HD13 -0.05 0.01 0.05 -0.04 0.93 0.89 2z08A1 LEU 116 HD23 0.02 0.05 0.02 -0.04 0.89 0.94 2z08A1 PHE 117 H 0.26 0.16 0.14 -0.55 8.34 8.35 2z08A1 PHE 117 HA -0.01 0.18 0.46 -0.75 4.62 4.49 2z08A1 PHE 117 HB2 -0.00 0.04 0.11 -0.04 3.15 3.25 2z08A1 PHE 117 HB3 -0.01 0.01 0.11 -0.04 3.06 3.14 2z08A1 PHE 117 HD2 -0.01 -0.02 0.01 -0.04 7.28 7.22 2z08A1 PHE 117 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.29 2z08A1 PHE 117 HZ -0.01 0.03 -0.06 -0.04 7.32 7.24 2z08A1 LEU 118 H -0.37 0.17 -0.35 -0.55 8.37 7.27 2z08A1 LEU 118 HA -0.31 0.11 0.49 -0.75 4.35 3.89 2z08A1 LEU 118 HB2 -0.95 0.14 -0.37 -0.04 1.64 0.41 2z08A1 LEU 118 HB3 -1.27 -0.05 -0.12 -0.04 1.64 0.15 2z08A1 LEU 118 HG -0.29 -0.03 -0.13 -0.04 1.64 1.16 2z08A1 LEU 118 HD13 -0.17 0.04 0.07 -0.04 0.93 0.83 2z08A1 LEU 118 HD23 -0.18 0.02 -0.17 -0.04 0.89 0.51 2z08A1 GLY 119 H -0.21 0.78 0.33 -0.55 8.43 8.79 2z08A1 GLY 119 HA2 -0.13 0.02 0.43 -0.51 4.01 3.83 2z08A1 GLY 119 HA3 -0.13 -0.07 0.33 -0.51 4.01 3.63 2z08A1 SER 120 H -0.07 0.12 0.18 -0.55 8.46 8.15 2z08A1 SER 120 HA -0.05 0.20 0.19 -0.75 4.49 4.07 2z08A1 SER 120 HB2 -0.02 0.09 0.07 -0.04 3.95 4.05 2z08A1 SER 120 HB3 -0.03 0.06 0.13 -0.04 3.93 4.04 2z08A1 GLN 121 H -0.06 0.01 -0.11 -0.55 8.47 7.76 2z08A1 GLN 121 HA -0.04 0.12 0.68 -0.75 4.36 4.38 2z08A1 GLN 121 HB2 -0.04 0.01 -0.02 -0.04 2.15 2.06 2z08A1 GLN 121 HB3 -0.03 0.03 -0.02 -0.04 2.02 1.95 2z08A1 GLN 121 HG2 -0.04 -0.08 0.04 -0.04 2.40 2.28 2z08A1 GLN 121 HG3 -0.03 0.07 0.02 -0.04 2.39 2.40 2z08A1 GLN 121 HE21 -0.03 0.07 -0.02 -0.04 6.97 6.95 2z08A1 GLN 121 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 2z08A1 SER 122 H -0.08 0.02 -0.26 -0.55 8.46 7.59 2z08A1 SER 122 HA -0.05 0.09 0.44 -0.75 4.49 4.22 2z08A1 SER 122 HB2 -0.13 0.04 0.06 -0.04 3.95 3.88 2z08A1 SER 122 HB3 -0.09 0.06 -0.04 -0.04 3.93 3.81 2z08A1 GLN 123 H -0.10 0.47 -0.23 -0.55 8.47 8.06 2z08A1 GLN 123 HA -0.03 0.08 0.32 -0.75 4.36 3.97 2z08A1 GLN 123 HB2 -0.04 0.00 0.06 -0.04 2.15 2.13 2z08A1 GLN 123 HB3 0.03 0.02 -0.09 -0.04 2.02 1.94 2z08A1 GLN 123 HG2 -0.18 -0.00 -0.07 -0.04 2.40 2.10 2z08A1 GLN 123 HG3 -0.23 0.18 -0.22 -0.04 2.39 2.08 2z08A1 GLN 123 HE21 0.05 -0.07 0.00 -0.04 6.97 6.91 2z08A1 GLN 123 HE22 -0.20 0.48 -0.03 -0.04 7.69 7.90 2z08A1 ARG 124 H -0.03 0.40 -0.22 -0.55 8.46 8.07 2z08A1 ARG 124 HA -0.00 0.07 0.47 -0.75 4.34 4.13 2z08A1 ARG 124 HB2 -0.02 -0.03 0.15 -0.04 1.90 1.96 2z08A1 ARG 124 HB3 -0.01 -0.01 -0.04 -0.04 1.80 1.69 2z08A1 ARG 124 HG2 -0.01 0.03 0.02 -0.04 1.67 1.66 2z08A1 ARG 124 HG3 -0.01 0.14 0.10 -0.04 1.67 1.85 2z08A1 ARG 124 HD2 -0.02 -0.12 -0.01 -0.04 3.22 3.03 2z08A1 ARG 124 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2z08A1 VAL 125 H -0.02 0.44 -0.23 -0.55 8.24 7.87 2z08A1 VAL 125 HA -0.01 0.09 0.37 -0.75 4.13 3.83 2z08A1 VAL 125 HB -0.02 0.03 0.07 -0.04 2.12 2.16 2z08A1 VAL 125 HG13 -0.02 0.01 -0.19 -0.04 0.97 0.74 2z08A1 VAL 125 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.87 2z08A1 VAL 126 H -0.01 0.57 -0.13 -0.55 8.24 8.11 2z08A1 VAL 126 HA 0.00 0.05 0.35 -0.75 4.13 3.77 2z08A1 VAL 126 HB 0.01 0.05 0.09 -0.04 2.12 2.24 2z08A1 VAL 126 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 2z08A1 VAL 126 HG23 -0.01 0.00 -0.01 -0.04 0.95 0.89 2z08A1 ALA 127 H 0.01 0.40 -0.31 -0.55 8.40 7.96 2z08A1 ALA 127 HA 0.02 0.02 0.41 -0.75 4.34 4.04 2z08A1 ALA 127 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 2z08A1 GLU 128 H 0.00 0.33 -0.41 -0.55 8.60 7.98 2z08A1 GLU 128 HA 0.00 0.23 0.86 -0.75 4.29 4.62 2z08A1 GLU 128 HB2 -0.00 -0.02 -0.08 -0.04 2.09 1.94 2z08A1 GLU 128 HB3 -0.00 -0.05 0.07 -0.04 1.99 1.97 2z08A1 GLU 128 HG2 -0.00 0.14 -0.09 -0.04 2.34 2.34 2z08A1 GLU 128 HG3 -0.00 -0.12 -0.08 -0.04 2.34 2.10 2z08A1 ALA 129 H 0.00 0.21 -0.15 -0.55 8.40 7.92 2z08A1 ALA 129 HA -0.00 0.02 0.46 -0.75 4.34 4.06 2z08A1 ALA 129 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 2z08A1 PRO 130 HA 0.01 0.11 0.63 -0.51 4.44 4.67 2z08A1 PRO 130 HB2 0.00 0.04 0.11 -0.04 2.28 2.40 2z08A1 PRO 130 HB3 0.00 -0.02 0.09 -0.04 2.02 2.04 2z08A1 PRO 130 HG2 -0.00 0.13 -0.23 -0.04 2.03 1.88 2z08A1 PRO 130 HG3 -0.00 -0.04 -0.12 -0.04 2.03 1.83 2z08A1 PRO 130 HD2 -0.01 0.00 0.14 -0.04 3.68 3.77 2z08A1 PRO 130 HD3 -0.00 0.12 0.15 -0.04 3.65 3.88 2z08A1 CYS 131 H 0.00 0.20 -0.41 -0.55 8.50 7.75 2z08A1 CYS 131 HA 0.03 0.10 0.50 -0.75 4.58 4.46 2z08A1 CYS 131 HB2 0.03 0.22 -0.12 -0.04 2.97 3.05 2z08A1 CYS 131 HB3 0.02 0.24 -0.24 -0.04 2.97 2.94 2z08A1 PRO 132 HA 0.02 0.04 0.44 -0.51 4.44 4.43 2z08A1 PRO 132 HB2 0.03 -0.00 0.02 -0.04 2.28 2.29 2z08A1 PRO 132 HB3 0.08 -0.02 0.09 -0.04 2.02 2.12 2z08A1 PRO 132 HG2 0.27 0.05 0.09 -0.04 2.03 2.39 2z08A1 PRO 132 HG3 0.10 -0.00 0.06 -0.04 2.03 2.14 2z08A1 PRO 132 HD2 0.13 0.49 0.27 -0.04 3.68 4.53 2z08A1 PRO 132 HD3 0.08 0.11 0.19 -0.04 3.65 4.00 2z08A1 VAL 133 H 0.00 0.19 0.18 -0.55 8.24 8.07 2z08A1 VAL 133 HA -0.05 0.28 0.99 -0.75 4.13 4.60 2z08A1 VAL 133 HB -0.01 -0.04 0.09 -0.04 2.12 2.12 2z08A1 VAL 133 HG13 -0.02 -0.03 -0.26 -0.04 0.97 0.61 2z08A1 VAL 133 HG23 -0.01 0.03 -0.21 -0.04 0.95 0.72 2z08A1 LEU 134 H -0.06 0.77 0.32 -0.55 8.37 8.85 2z08A1 LEU 134 HA -0.01 0.08 0.76 -0.75 4.35 4.43 2z08A1 LEU 134 HB2 -0.07 0.04 -0.01 -0.04 1.64 1.57 2z08A1 LEU 134 HB3 -0.06 -0.02 0.19 -0.04 1.64 1.71 2z08A1 LEU 134 HG -0.00 -0.07 -0.20 -0.04 1.64 1.32 2z08A1 LEU 134 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 2z08A1 LEU 134 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 2z08A1 LEU 135 H 0.00 0.22 0.11 -0.55 8.37 8.16 2z08A1 LEU 135 HA -0.01 0.22 0.60 -0.75 4.35 4.41 2z08A1 LEU 135 HB2 0.01 0.02 0.11 -0.04 1.64 1.73 2z08A1 LEU 135 HB3 -0.01 -0.09 -0.10 -0.04 1.64 1.40 2z08A1 LEU 135 HG -0.01 0.06 -0.19 -0.04 1.64 1.46 2z08A1 LEU 135 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 2z08A1 LEU 135 HD23 -0.04 0.01 -0.18 -0.04 0.89 0.63 2z08A1 VAL 136 H 0.02 0.52 0.33 -0.55 8.24 8.56 2z08A1 VAL 136 HA 0.03 0.14 0.79 -0.75 4.13 4.34 2z08A1 VAL 136 HB 0.04 -0.08 0.06 -0.04 2.12 2.09 2z08A1 VAL 136 HG13 0.02 0.04 -0.27 -0.04 0.97 0.72 2z08A1 VAL 136 HG23 0.02 0.04 -0.19 -0.04 0.95 0.78 2z08A1 ARG 137 H 0.04 0.23 0.05 -0.55 8.46 8.23 2z08A1 ARG 137 HA 0.24 -0.01 0.63 -0.75 4.34 4.45 2z08A1 ARG 137 HB2 0.08 0.02 0.07 -0.04 1.90 2.03 2z08A1 ARG 137 HB3 0.06 0.06 0.03 -0.04 1.80 1.91 2z08A1 ARG 137 HG2 0.03 -0.00 0.12 -0.04 1.67 1.77 2z08A1 ARG 137 HG3 0.01 0.00 0.06 -0.04 1.67 1.70 2z08A1 ARG 137 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 2z08A1 ARG 137 HD3 0.03 0.04 0.03 -0.04 3.22 3.27