============================================================================= 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 16 0.900 -22.679 -5.750 13.581 -99.200 -91.000 HIS 17 0.900 -29.251 -8.635 13.645 -99.200 -91.000 HIS 21 0.900 -30.928 -8.682 23.682 -99.200 -91.000 TRP 54 1.040 -23.158 13.172 37.717 -99.200 -91.000 TRP6 54 1.020 -21.216 14.292 38.465 -99.200 -91.000 PHE 81 1.000 -23.637 12.770 41.209 -99.200 -91.000 HIS 82 0.900 -25.022 10.973 48.272 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z9hC1 MET 1 HA -0.01 -0.05 0.29 -0.75 4.52 4.00 2z9hC1 MET 1 HB2 0.00 -0.04 -0.06 -0.04 2.15 2.01 2z9hC1 MET 1 HB3 -0.00 0.00 -0.08 -0.04 2.03 1.91 2z9hC1 MET 1 HG2 0.00 -0.03 -0.11 -0.04 2.63 2.45 2z9hC1 MET 1 HG3 -0.00 -0.08 0.06 -0.04 2.56 2.50 2z9hC1 MET 1 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 2z9hC1 LYS 2 H -0.02 0.60 0.30 -0.55 8.42 8.75 2z9hC1 LYS 2 HA -0.02 0.20 1.01 -0.75 4.32 4.76 2z9hC1 LYS 2 HB2 -0.03 -0.03 -0.00 -0.04 1.87 1.77 2z9hC1 LYS 2 HB3 -0.05 0.04 -0.08 -0.04 1.79 1.66 2z9hC1 LYS 2 HG2 -0.04 -0.04 -0.02 -0.04 1.46 1.32 2z9hC1 LYS 2 HG3 -0.03 0.02 0.10 -0.04 1.46 1.50 2z9hC1 LYS 2 HD2 -0.02 0.18 -0.39 -0.04 1.69 1.42 2z9hC1 LYS 2 HD3 -0.02 -0.06 -0.12 -0.04 1.68 1.45 2z9hC1 LYS 2 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2z9hC1 LYS 2 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 2z9hC1 LEU 3 H -0.05 0.18 0.20 -0.55 8.37 8.16 2z9hC1 LEU 3 HA -0.05 0.25 0.86 -0.75 4.35 4.66 2z9hC1 LEU 3 HB2 -0.07 0.06 0.10 -0.04 1.64 1.69 2z9hC1 LEU 3 HB3 -0.16 -0.00 -0.02 -0.04 1.64 1.41 2z9hC1 LEU 3 HG 0.04 -0.01 -0.07 -0.04 1.64 1.56 2z9hC1 LEU 3 HD13 0.16 0.01 -0.09 -0.04 0.93 0.97 2z9hC1 LEU 3 HD23 0.18 0.01 -0.11 -0.04 0.89 0.93 2z9hC1 ALA 4 H -0.20 0.46 0.33 -0.55 8.40 8.44 2z9hC1 ALA 4 HA -0.36 0.11 0.54 -0.75 4.34 3.88 2z9hC1 ALA 4 HB3 -0.15 0.00 -0.29 -0.04 1.41 0.94 2z9hC1 VAL 5 H -0.37 0.67 0.26 -0.55 8.24 8.26 2z9hC1 VAL 5 HA -0.39 0.22 0.91 -0.75 4.13 4.12 2z9hC1 VAL 5 HB -0.23 -0.10 -0.03 -0.04 2.12 1.72 2z9hC1 VAL 5 HG13 -0.04 0.03 -0.15 -0.04 0.97 0.77 2z9hC1 VAL 5 HG23 -0.89 0.02 -0.11 -0.04 0.95 -0.06 2z9hC1 VAL 6 H -0.03 0.73 0.13 -0.55 8.24 8.52 2z9hC1 VAL 6 HA -0.05 0.09 0.71 -0.75 4.13 4.13 2z9hC1 VAL 6 HB 0.02 0.01 0.16 -0.04 2.12 2.27 2z9hC1 VAL 6 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.73 2z9hC1 VAL 6 HG23 0.00 0.03 -0.15 -0.04 0.95 0.79 2z9hC1 THR 7 H -0.04 0.39 0.37 -0.55 8.28 8.45 2z9hC1 THR 7 HA -0.01 0.10 0.72 -0.75 4.39 4.44 2z9hC1 THR 7 HB -0.02 -0.01 -0.04 -0.04 4.32 4.20 2z9hC1 THR 7 HG23 -0.04 0.00 -0.06 -0.04 1.22 1.08 2z9hC1 GLY 8 H -0.01 0.46 0.19 -0.55 8.43 8.51 2z9hC1 GLY 8 HA2 0.00 0.07 0.35 -0.51 4.01 3.92 2z9hC1 GLY 8 HA3 -0.00 0.08 0.44 -0.51 4.01 4.01 2z9hC1 GLN 9 H -0.00 0.27 0.21 -0.55 8.47 8.40 2z9hC1 GLN 9 HA -0.00 0.19 1.09 -0.75 4.36 4.88 2z9hC1 GLN 9 HB2 0.00 -0.06 0.05 -0.04 2.15 2.11 2z9hC1 GLN 9 HB3 0.00 0.02 -0.13 -0.04 2.02 1.87 2z9hC1 GLN 9 HG2 0.00 0.12 0.07 -0.04 2.40 2.55 2z9hC1 GLN 9 HG3 0.01 -0.06 -0.12 -0.04 2.39 2.18 2z9hC1 GLN 9 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.89 2z9hC1 GLN 9 HE22 0.00 0.15 0.03 -0.04 7.69 7.83 2z9hC1 ILE 10 H -0.00 0.65 0.17 -0.55 8.25 8.51 2z9hC1 ILE 10 HA -0.00 0.14 0.90 -0.75 4.18 4.45 2z9hC1 ILE 10 HB -0.01 -0.02 -0.05 -0.04 1.89 1.78 2z9hC1 ILE 10 HG12 -0.01 0.00 -0.12 -0.04 1.49 1.33 2z9hC1 ILE 10 HG13 -0.01 0.04 -0.04 -0.04 1.21 1.16 2z9hC1 ILE 10 HG23 -0.01 -0.00 -0.27 -0.04 0.93 0.61 2z9hC1 ILE 10 HD13 -0.01 -0.01 -0.50 -0.04 0.88 0.32 2z9hC1 VAL 11 H -0.00 0.18 0.09 -0.55 8.24 7.97 2z9hC1 VAL 11 HA -0.01 0.15 0.77 -0.75 4.13 4.29 2z9hC1 VAL 11 HB -0.00 0.00 0.12 -0.04 2.12 2.20 2z9hC1 VAL 11 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 2z9hC1 VAL 11 HG23 -0.00 0.01 -0.10 -0.04 0.95 0.82 2z9hC1 CYS 12 H -0.01 0.26 0.03 -0.55 8.50 8.23 2z9hC1 CYS 12 HA -0.01 0.09 0.70 -0.75 4.58 4.61 2z9hC1 CYS 12 HB2 -0.01 -0.00 0.06 -0.04 2.97 2.98 2z9hC1 CYS 12 HB3 -0.00 0.16 -0.02 -0.04 2.97 3.06 2z9hC1 THR 13 H -0.01 0.12 0.01 -0.55 8.28 7.85 2z9hC1 THR 13 HA -0.03 0.13 0.58 -0.75 4.39 4.31 2z9hC1 THR 13 HB -0.02 0.03 0.02 -0.04 4.32 4.31 2z9hC1 THR 13 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.16 2z9hC1 VAL 14 H -0.01 0.04 0.01 -0.55 8.24 7.72 2z9hC1 VAL 14 HA -0.01 0.11 0.69 -0.75 4.13 4.16 2z9hC1 VAL 14 HB 0.00 -0.02 0.13 -0.04 2.12 2.19 2z9hC1 VAL 14 HG13 0.02 0.01 -0.10 -0.04 0.97 0.85 2z9hC1 VAL 14 HG23 0.00 -0.00 0.02 -0.04 0.95 0.93 2z9hC1 ARG 15 H -0.03 0.28 0.15 -0.55 8.46 8.32 2z9hC1 ARG 15 HA 0.03 0.10 0.70 -0.75 4.34 4.41 2z9hC1 ARG 15 HB2 -0.00 -0.04 -0.06 -0.04 1.90 1.75 2z9hC1 ARG 15 HB3 -0.03 0.17 -0.53 -0.04 1.80 1.37 2z9hC1 ARG 15 HG2 -0.14 -0.02 -0.09 -0.04 1.67 1.38 2z9hC1 ARG 15 HG3 -0.12 0.02 -0.43 -0.04 1.67 1.10 2z9hC1 ARG 15 HD2 -0.07 0.21 -0.02 -0.04 3.22 3.29 2z9hC1 ARG 15 HD3 -0.14 -0.11 -0.04 -0.04 3.22 2.88 2z9hC1 HIS 16 H 0.13 0.16 0.10 -0.55 8.41 8.26 2z9hC1 HIS 16 HA 0.10 0.08 0.59 -0.75 4.63 4.65 2z9hC1 HIS 16 HB2 0.02 0.07 0.13 -0.04 3.26 3.45 2z9hC1 HIS 16 HB3 0.02 -0.01 0.15 -0.04 3.20 3.31 2z9hC1 HIS 16 HD2 0.02 0.04 0.03 -0.04 6.97 7.02 2z9hC1 HIS 16 HE1 0.02 0.08 0.01 -0.04 7.75 7.82 2z9hC1 HIS 17 H -0.02 0.17 0.21 -0.55 8.41 8.23 2z9hC1 HIS 17 HA -0.06 0.11 0.28 -0.75 4.63 4.20 2z9hC1 HIS 17 HB2 -0.17 -0.03 0.14 -0.04 3.26 3.16 2z9hC1 HIS 17 HB3 -0.07 0.05 0.08 -0.04 3.20 3.21 2z9hC1 HIS 17 HD2 -0.05 0.01 0.04 -0.04 6.97 6.92 2z9hC1 HIS 17 HE1 -0.05 0.00 0.06 -0.04 7.75 7.72 2z9hC1 GLY 18 H 0.12 0.01 -0.25 -0.55 8.43 7.77 2z9hC1 GLY 18 HA2 0.11 0.13 0.58 -0.51 4.01 4.32 2z9hC1 GLY 18 HA3 0.26 0.01 0.25 -0.51 4.01 4.02 2z9hC1 LEU 19 H 0.22 0.22 -0.23 -0.55 8.37 8.03 2z9hC1 LEU 19 HA 0.04 0.12 0.54 -0.75 4.35 4.31 2z9hC1 LEU 19 HB2 0.07 -0.12 0.08 -0.04 1.64 1.63 2z9hC1 LEU 19 HB3 0.05 0.06 0.01 -0.04 1.64 1.72 2z9hC1 LEU 19 HG 0.01 0.00 0.01 -0.04 1.64 1.62 2z9hC1 LEU 19 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 2z9hC1 LEU 19 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 2z9hC1 ALA 20 H 0.00 0.13 -0.63 -0.55 8.40 7.36 2z9hC1 ALA 20 HA -0.12 -0.02 0.24 -0.75 4.34 3.69 2z9hC1 ALA 20 HB3 -0.22 0.00 0.06 -0.04 1.41 1.21 2z9hC1 HIS 21 H -0.26 0.07 0.16 -0.55 8.41 7.83 2z9hC1 HIS 21 HA -0.01 -0.02 0.34 -0.75 4.63 4.18 2z9hC1 HIS 21 HB2 0.00 0.20 0.01 -0.04 3.26 3.43 2z9hC1 HIS 21 HB3 -0.00 -0.01 0.23 -0.04 3.20 3.37 2z9hC1 HIS 21 HD2 0.00 0.04 -0.10 -0.04 6.97 6.87 2z9hC1 HIS 21 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.69 2z9hC1 ASP 22 H 0.01 0.15 -0.07 -0.55 8.40 7.94 2z9hC1 ASP 22 HA 0.04 0.15 0.73 -0.75 4.63 4.79 2z9hC1 ASP 22 HB2 0.01 0.28 0.00 -0.04 2.71 2.96 2z9hC1 ASP 22 HB3 0.01 -0.13 -0.01 -0.04 2.70 2.52 2z9hC1 LYS 23 H 0.01 0.57 0.31 -0.55 8.42 8.75 2z9hC1 LYS 23 HA 0.01 0.13 0.90 -0.75 4.32 4.60 2z9hC1 LYS 23 HB2 0.01 0.06 0.07 -0.04 1.87 1.98 2z9hC1 LYS 23 HB3 0.01 -0.10 0.03 -0.04 1.79 1.69 2z9hC1 LYS 23 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 2z9hC1 LYS 23 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 2z9hC1 LYS 23 HD2 0.01 -0.06 -0.09 -0.04 1.69 1.51 2z9hC1 LYS 23 HD3 0.01 0.03 -0.08 -0.04 1.68 1.60 2z9hC1 LYS 23 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2z9hC1 LYS 23 HE3 0.01 0.01 -0.09 -0.04 2.99 2.88 2z9hC1 LEU 24 H -0.00 0.24 0.22 -0.55 8.37 8.29 2z9hC1 LEU 24 HA -0.00 0.21 1.08 -0.75 4.35 4.89 2z9hC1 LEU 24 HB2 -0.00 0.22 0.24 -0.04 1.64 2.06 2z9hC1 LEU 24 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 2z9hC1 LEU 24 HG -0.01 -0.02 -0.06 -0.04 1.64 1.51 2z9hC1 LEU 24 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 2z9hC1 LEU 24 HD23 -0.00 -0.02 -0.19 -0.04 0.89 0.63 2z9hC1 LEU 25 H -0.01 0.72 0.34 -0.55 8.37 8.87 2z9hC1 LEU 25 HA -0.01 0.18 1.02 -0.75 4.35 4.78 2z9hC1 LEU 25 HB2 -0.01 0.02 -0.02 -0.04 1.64 1.59 2z9hC1 LEU 25 HB3 -0.02 0.01 -0.17 -0.04 1.64 1.43 2z9hC1 LEU 25 HG -0.00 0.11 -0.02 -0.04 1.64 1.68 2z9hC1 LEU 25 HD13 0.00 0.05 -0.33 -0.04 0.93 0.61 2z9hC1 LEU 25 HD23 0.00 -0.00 -0.10 -0.04 0.89 0.75 2z9hC1 MET 26 H -0.01 0.57 0.04 -0.55 8.47 8.51 2z9hC1 MET 26 HA -0.02 0.26 0.88 -0.75 4.52 4.88 2z9hC1 MET 26 HB2 -0.01 -0.03 -0.21 -0.04 2.15 1.85 2z9hC1 MET 26 HB3 -0.02 -0.14 -0.04 -0.04 2.03 1.79 2z9hC1 MET 26 HG2 -0.02 0.04 -0.06 -0.04 2.63 2.55 2z9hC1 MET 26 HG3 -0.02 0.03 -0.03 -0.04 2.56 2.50 2z9hC1 MET 26 HE3 -0.02 0.01 -0.14 -0.04 2.10 1.91 2z9hC1 VAL 27 H -0.04 0.73 0.28 -0.55 8.24 8.66 2z9hC1 VAL 27 HA -0.07 0.14 1.11 -0.75 4.13 4.56 2z9hC1 VAL 27 HB -0.09 0.04 -0.21 -0.04 2.12 1.82 2z9hC1 VAL 27 HG13 -0.05 -0.02 -0.42 -0.04 0.97 0.44 2z9hC1 VAL 27 HG23 -0.05 0.01 -0.33 -0.04 0.95 0.53 2z9hC1 GLU 28 H -0.13 0.64 0.31 -0.55 8.60 8.87 2z9hC1 GLU 28 HA -0.09 0.21 0.87 -0.75 4.29 4.52 2z9hC1 GLU 28 HB2 -0.10 -0.01 0.06 -0.04 2.09 1.99 2z9hC1 GLU 28 HB3 -0.14 -0.00 -0.10 -0.04 1.99 1.70 2z9hC1 GLU 28 HG2 -0.07 0.12 -0.16 -0.04 2.34 2.19 2z9hC1 GLU 28 HG3 -0.06 -0.03 -0.07 -0.04 2.34 2.14 2z9hC1 MET 29 H -0.10 0.44 0.06 -0.55 8.47 8.32 2z9hC1 MET 29 HA -0.16 0.17 0.44 -0.75 4.52 4.21 2z9hC1 MET 29 HB2 -0.08 -0.06 0.01 -0.04 2.15 1.98 2z9hC1 MET 29 HB3 -0.09 0.07 0.04 -0.04 2.03 2.00 2z9hC1 MET 29 HG2 -0.07 0.24 0.03 -0.04 2.63 2.79 2z9hC1 MET 29 HG3 -0.06 -0.02 -0.04 -0.04 2.56 2.41 2z9hC1 MET 29 HE3 -0.06 0.05 -0.10 -0.04 2.10 1.95 2z9hC1 ILE 30 H -0.21 0.53 0.13 -0.55 8.25 8.15 2z9hC1 ILE 30 HA -0.23 0.20 0.83 -0.75 4.18 4.23 2z9hC1 ILE 30 HB -0.38 -0.07 -0.15 -0.04 1.89 1.24 2z9hC1 ILE 30 HG12 -0.67 -0.07 -0.38 -0.04 1.49 0.33 2z9hC1 ILE 30 HG13 -1.73 -0.00 -0.31 -0.04 1.21 -0.87 2z9hC1 ILE 30 HG23 -0.23 0.05 -0.42 -0.04 0.93 0.30 2z9hC1 ILE 30 HD13 -0.57 0.03 -0.38 -0.04 0.88 -0.08 2z9hC1 ASP 31 H -0.07 0.65 0.18 -0.55 8.40 8.61 2z9hC1 ASP 31 HA -0.03 0.17 0.48 -0.75 4.63 4.50 2z9hC1 ASP 31 HB2 -0.01 0.03 0.14 -0.04 2.71 2.83 2z9hC1 ASP 31 HB3 -0.03 0.03 0.06 -0.04 2.70 2.72 2z9hC1 PRO 32 HA 0.03 0.10 0.44 -0.51 4.44 4.50 2z9hC1 PRO 32 HB2 0.02 0.02 -0.03 -0.04 2.28 2.25 2z9hC1 PRO 32 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 2z9hC1 PRO 32 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 2z9hC1 PRO 32 HG3 0.01 0.08 0.11 -0.04 2.03 2.18 2z9hC1 PRO 32 HD2 -0.01 0.07 0.25 -0.04 3.68 3.96 2z9hC1 PRO 32 HD3 -0.00 0.19 0.18 -0.04 3.65 3.97 2z9hC1 GLN 33 H 0.03 0.02 -0.51 -0.55 8.47 7.47 2z9hC1 GLN 33 HA 0.06 0.16 0.60 -0.75 4.36 4.43 2z9hC1 GLN 33 HB2 0.04 -0.03 -0.01 -0.04 2.15 2.11 2z9hC1 GLN 33 HB3 0.05 0.05 0.12 -0.04 2.02 2.20 2z9hC1 GLN 33 HG2 0.03 0.03 -0.10 -0.04 2.40 2.32 2z9hC1 GLN 33 HG3 0.02 -0.05 -0.05 -0.04 2.39 2.28 2z9hC1 GLN 33 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 2z9hC1 GLN 33 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.64 2z9hC1 GLY 34 H 0.09 0.69 -0.26 -0.55 8.43 8.40 2z9hC1 GLY 34 HA2 0.31 -0.00 0.16 -0.51 4.01 3.96 2z9hC1 GLY 34 HA3 0.29 0.14 0.40 -0.51 4.01 4.33 2z9hC1 ASN 35 H 0.05 -0.03 -0.23 -0.55 8.53 7.77 2z9hC1 ASN 35 HA 0.08 0.26 0.82 -0.75 4.76 5.17 2z9hC1 ASN 35 HB2 0.02 -0.14 -0.03 -0.04 2.88 2.70 2z9hC1 ASN 35 HB3 0.02 0.12 -0.03 -0.04 2.79 2.86 2z9hC1 ASN 35 HD21 0.05 0.04 -0.08 -0.04 7.03 7.00 2z9hC1 ASN 35 HD22 0.05 -0.16 -0.18 -0.04 7.74 7.41 2z9hC1 PRO 36 HA -0.17 0.24 0.57 -0.51 4.44 4.57 2z9hC1 PRO 36 HB2 -0.05 -0.03 0.03 -0.04 2.28 2.19 2z9hC1 PRO 36 HB3 -0.11 0.02 0.02 -0.04 2.02 1.91 2z9hC1 PRO 36 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 2z9hC1 PRO 36 HG3 -0.10 0.06 0.04 -0.04 2.03 1.99 2z9hC1 PRO 36 HD2 0.02 0.07 0.22 -0.04 3.68 3.94 2z9hC1 PRO 36 HD3 0.04 0.26 0.23 -0.04 3.65 4.14 2z9hC1 ASP 37 H -0.10 0.68 0.17 -0.55 8.40 8.61 2z9hC1 ASP 37 HA -0.04 0.14 0.42 -0.75 4.63 4.40 2z9hC1 ASP 37 HB2 -0.05 -0.05 -0.05 -0.04 2.71 2.52 2z9hC1 ASP 37 HB3 -0.07 0.10 -0.10 -0.04 2.70 2.58 2z9hC1 GLY 38 H -0.05 0.17 -0.37 -0.55 8.43 7.64 2z9hC1 GLY 38 HA2 -0.03 0.02 0.32 -0.51 4.01 3.81 2z9hC1 GLY 38 HA3 -0.03 0.09 0.43 -0.51 4.01 3.99 2z9hC1 GLN 39 H -0.04 0.57 0.13 -0.55 8.47 8.59 2z9hC1 GLN 39 HA -0.03 -0.02 0.36 -0.75 4.36 3.92 2z9hC1 GLN 39 HB2 -0.03 0.06 0.07 -0.04 2.15 2.20 2z9hC1 GLN 39 HB3 -0.03 0.01 0.16 -0.04 2.02 2.12 2z9hC1 GLN 39 HG2 -0.05 0.06 0.05 -0.04 2.40 2.43 2z9hC1 GLN 39 HG3 -0.05 -0.08 0.09 -0.04 2.39 2.31 2z9hC1 GLN 39 HE21 -0.03 0.01 -0.00 -0.04 6.97 6.90 2z9hC1 GLN 39 HE22 -0.05 -0.04 -0.02 -0.04 7.69 7.54 2z9hC1 CYS 40 H -0.03 0.07 0.31 -0.55 8.50 8.29 2z9hC1 CYS 40 HA -0.05 0.11 0.88 -0.75 4.58 4.76 2z9hC1 CYS 40 HB2 -0.03 -0.06 0.08 -0.04 2.97 2.91 2z9hC1 CYS 40 HB3 -0.04 0.00 0.15 -0.04 2.97 3.05 2z9hC1 ALA 41 H -0.04 0.66 0.42 -0.55 8.40 8.89 2z9hC1 ALA 41 HA -0.03 0.08 0.52 -0.75 4.34 4.16 2z9hC1 ALA 41 HB3 -0.04 0.02 -0.09 -0.04 1.41 1.26 2z9hC1 VAL 42 H -0.02 0.19 0.18 -0.55 8.24 8.04 2z9hC1 VAL 42 HA -0.02 0.33 1.11 -0.75 4.13 4.79 2z9hC1 VAL 42 HB -0.02 -0.05 0.12 -0.04 2.12 2.14 2z9hC1 VAL 42 HG13 -0.01 0.00 -0.20 -0.04 0.97 0.72 2z9hC1 VAL 42 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.79 2z9hC1 ALA 43 H -0.02 0.60 0.27 -0.55 8.40 8.70 2z9hC1 ALA 43 HA -0.02 0.22 0.98 -0.75 4.34 4.77 2z9hC1 ALA 43 HB3 -0.02 -0.01 -0.21 -0.04 1.41 1.13 2z9hC1 ILE 44 H -0.01 0.62 0.39 -0.55 8.25 8.70 2z9hC1 ILE 44 HA -0.00 0.20 0.94 -0.75 4.18 4.56 2z9hC1 ILE 44 HB -0.01 -0.01 0.14 -0.04 1.89 1.97 2z9hC1 ILE 44 HG12 0.00 0.05 0.01 -0.04 1.49 1.51 2z9hC1 ILE 44 HG13 0.01 -0.07 -0.00 -0.04 1.21 1.10 2z9hC1 ILE 44 HG23 -0.00 0.02 0.05 -0.04 0.93 0.95 2z9hC1 ILE 44 HD13 0.00 0.06 -0.01 -0.04 0.88 0.89 2z9hC1 ASP 45 H 0.00 0.61 0.33 -0.55 8.40 8.80 2z9hC1 ASP 45 HA 0.01 0.04 0.95 -0.75 4.63 4.88 2z9hC1 ASP 45 HB2 0.00 0.05 -0.14 -0.04 2.71 2.58 2z9hC1 ASP 45 HB3 0.01 0.10 0.06 -0.04 2.70 2.82 2z9hC1 ASN 46 H 0.01 0.22 0.17 -0.55 8.53 8.38 2z9hC1 ASN 46 HA 0.02 0.24 0.95 -0.75 4.76 5.21 2z9hC1 ASN 46 HB2 0.02 0.14 0.21 -0.04 2.88 3.21 2z9hC1 ASN 46 HB3 0.02 -0.02 0.06 -0.04 2.79 2.81 2z9hC1 ASN 46 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.95 2z9hC1 ASN 46 HD22 0.01 0.05 0.03 -0.04 7.74 7.80 2z9hC1 ILE 47 H 0.01 -0.08 0.01 -0.55 8.25 7.64 2z9hC1 ILE 47 HA 0.01 0.23 0.75 -0.75 4.18 4.41 2z9hC1 ILE 47 HB 0.01 -0.13 0.02 -0.04 1.89 1.75 2z9hC1 ILE 47 HG12 0.01 -0.04 -0.17 -0.04 1.49 1.25 2z9hC1 ILE 47 HG13 0.01 0.08 -0.04 -0.04 1.21 1.22 2z9hC1 ILE 47 HG23 0.02 0.01 -0.28 -0.04 0.93 0.63 2z9hC1 ILE 47 HD13 0.01 0.01 -0.11 -0.04 0.88 0.75 2z9hC1 GLY 48 H 0.02 -0.10 -0.05 -0.55 8.43 7.74 2z9hC1 GLY 48 HA2 0.02 0.04 0.12 -0.51 4.01 3.68 2z9hC1 GLY 48 HA3 0.02 0.25 0.72 -0.51 4.01 4.49 2z9hC1 ALA 49 H 0.02 0.05 0.06 -0.55 8.40 7.99 2z9hC1 ALA 49 HA 0.03 0.16 0.75 -0.75 4.34 4.52 2z9hC1 ALA 49 HB3 0.03 0.01 -0.04 -0.04 1.41 1.37 2z9hC1 GLY 50 H 0.04 0.13 0.12 -0.55 8.43 8.17 2z9hC1 GLY 50 HA2 0.02 0.12 0.64 -0.51 4.01 4.28 2z9hC1 GLY 50 HA3 0.03 0.06 0.30 -0.51 4.01 3.90 2z9hC1 THR 51 H 0.03 0.08 0.09 -0.55 8.28 7.93 2z9hC1 THR 51 HA 0.02 0.10 0.36 -0.75 4.39 4.12 2z9hC1 THR 51 HB 0.03 -0.04 0.05 -0.04 4.32 4.32 2z9hC1 THR 51 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 2z9hC1 GLY 52 H 0.05 0.80 0.29 -0.55 8.43 9.02 2z9hC1 GLY 52 HA2 0.12 -0.01 0.38 -0.51 4.01 3.99 2z9hC1 GLY 52 HA3 0.11 0.10 0.64 -0.51 4.01 4.34 2z9hC1 GLU 53 H 0.10 0.32 -0.52 -0.55 8.60 7.96 2z9hC1 GLU 53 HA 0.25 0.04 0.50 -0.75 4.29 4.33 2z9hC1 GLU 53 HB2 0.09 0.04 0.03 -0.04 2.09 2.20 2z9hC1 GLU 53 HB3 0.13 0.03 0.06 -0.04 1.99 2.17 2z9hC1 GLU 53 HG2 0.10 0.02 -0.01 -0.04 2.34 2.41 2z9hC1 GLU 53 HG3 0.07 0.07 -0.05 -0.04 2.34 2.39 2z9hC1 TRP 54 H 0.34 0.15 0.23 -0.55 7.97 8.15 2z9hC1 TRP 54 HA -0.16 0.25 0.99 -0.75 4.62 4.94 2z9hC1 TRP 54 HB2 -0.42 0.00 0.11 -0.04 3.23 2.88 2z9hC1 TRP 54 HB3 -0.34 -0.00 0.02 -0.04 3.23 2.87 2z9hC1 TRP 54 HD1 -0.21 0.09 -0.18 -0.04 7.22 6.88 2z9hC1 TRP 54 HE1 -0.12 0.03 -0.03 -0.04 10.20 10.04 2z9hC1 TRP 54 HE3 -0.40 -0.05 -0.13 -0.04 7.59 6.97 2z9hC1 TRP 54 HZ2 -0.04 0.08 0.01 -0.04 7.44 7.45 2z9hC1 TRP 54 HZ3 -0.12 -0.03 -0.15 -0.04 7.13 6.79 2z9hC1 TRP 54 HH2 -0.03 0.14 0.01 -0.04 7.19 7.27 2z9hC1 VAL 55 H -0.03 0.73 0.39 -0.55 8.24 8.78 2z9hC1 VAL 55 HA 0.06 0.15 1.06 -0.75 4.13 4.64 2z9hC1 VAL 55 HB 0.00 0.02 0.02 -0.04 2.12 2.12 2z9hC1 VAL 55 HG13 0.03 -0.01 -0.26 -0.04 0.97 0.69 2z9hC1 VAL 55 HG23 -0.05 0.01 -0.24 -0.04 0.95 0.63 2z9hC1 LEU 56 H 0.03 0.53 0.25 -0.55 8.37 8.63 2z9hC1 LEU 56 HA 0.00 0.26 0.88 -0.75 4.35 4.73 2z9hC1 LEU 56 HB2 0.03 -0.02 -0.09 -0.04 1.64 1.52 2z9hC1 LEU 56 HB3 0.02 -0.10 -0.04 -0.04 1.64 1.48 2z9hC1 LEU 56 HG 0.01 0.01 -0.25 -0.04 1.64 1.37 2z9hC1 LEU 56 HD13 0.02 0.03 -0.19 -0.04 0.93 0.75 2z9hC1 LEU 56 HD23 0.02 0.01 -0.14 -0.04 0.89 0.73 2z9hC1 LEU 57 H -0.02 0.75 0.28 -0.55 8.37 8.83 2z9hC1 LEU 57 HA -0.01 0.27 1.02 -0.75 4.35 4.88 2z9hC1 LEU 57 HB2 -0.04 0.10 -0.03 -0.04 1.64 1.64 2z9hC1 LEU 57 HB3 -0.03 -0.01 -0.16 -0.04 1.64 1.40 2z9hC1 LEU 57 HG -0.03 -0.06 -0.61 -0.04 1.64 0.90 2z9hC1 LEU 57 HD13 -0.06 0.00 -0.35 -0.04 0.93 0.48 2z9hC1 LEU 57 HD23 -0.02 0.01 -0.48 -0.04 0.89 0.36 2z9hC1 VAL 58 H -0.01 0.48 0.33 -0.55 8.24 8.49 2z9hC1 VAL 58 HA -0.01 0.16 0.86 -0.75 4.13 4.39 2z9hC1 VAL 58 HB -0.00 0.01 0.07 -0.04 2.12 2.16 2z9hC1 VAL 58 HG13 -0.00 -0.00 -0.06 -0.04 0.97 0.86 2z9hC1 VAL 58 HG23 -0.00 0.02 -0.01 -0.04 0.95 0.91 2z9hC1 SER 59 H -0.01 0.22 0.08 -0.55 8.46 8.21 2z9hC1 SER 59 HA -0.01 0.14 0.72 -0.75 4.49 4.58 2z9hC1 SER 59 HB2 -0.01 0.02 0.19 -0.04 3.95 4.11 2z9hC1 SER 59 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 2z9hC1 GLY 60 H -0.01 0.73 0.07 -0.55 8.43 8.67 2z9hC1 GLY 60 HA2 -0.01 0.11 0.26 -0.51 4.01 3.86 2z9hC1 GLY 60 HA3 -0.01 0.06 0.15 -0.51 4.01 3.70 2z9hC1 PRO 73 HA -0.01 -0.13 1.46 -0.51 4.44 5.25 2z9hC1 PRO 73 HB2 -0.01 0.03 -0.38 -0.04 2.28 1.87 2z9hC1 PRO 73 HB3 -0.00 -0.01 -0.14 -0.04 2.02 1.82 2z9hC1 PRO 73 HG2 -0.03 -0.02 0.08 -0.04 2.03 2.02 2z9hC1 PRO 73 HG3 -0.01 0.00 -0.01 -0.04 2.03 1.97 2z9hC1 PRO 73 HD2 -0.04 -0.06 0.01 -0.04 3.68 3.55 2z9hC1 PRO 73 HD3 -0.00 0.06 -0.02 -0.04 3.65 3.65 2z9hC1 VAL 74 H -0.01 0.04 -2.58 -0.55 8.24 5.15 2z9hC1 VAL 74 HA -0.02 0.18 0.88 -0.75 4.13 4.42 2z9hC1 VAL 74 HB -0.02 -0.20 -0.08 -0.04 2.12 1.78 2z9hC1 VAL 74 HG13 -0.02 0.00 -0.14 -0.04 0.97 0.78 2z9hC1 VAL 74 HG23 -0.03 0.02 -0.37 -0.04 0.95 0.53 2z9hC1 ASP 75 H -0.01 0.06 -0.09 -0.55 8.40 7.81 2z9hC1 ASP 75 HA -0.01 0.22 0.75 -0.75 4.63 4.83 2z9hC1 ASP 75 HB2 -0.02 0.02 -0.17 -0.04 2.71 2.50 2z9hC1 ASP 75 HB3 -0.02 -0.08 0.20 -0.04 2.70 2.76 2z9hC1 LEU 76 H -0.02 0.18 0.22 -0.55 8.37 8.21 2z9hC1 LEU 76 HA -0.02 0.37 0.57 -0.75 4.35 4.52 2z9hC1 LEU 76 HB2 -0.02 0.12 0.23 -0.04 1.64 1.93 2z9hC1 LEU 76 HB3 -0.02 0.00 -0.06 -0.04 1.64 1.52 2z9hC1 LEU 76 HG -0.02 -0.09 0.06 -0.04 1.64 1.55 2z9hC1 LEU 76 HD13 -0.03 0.03 -0.10 -0.04 0.93 0.79 2z9hC1 LEU 76 HD23 -0.02 0.02 -0.17 -0.04 0.89 0.68 2z9hC1 CYS 77 H -0.01 0.48 0.38 -0.55 8.50 8.80 2z9hC1 CYS 77 HA -0.01 0.23 1.00 -0.75 4.58 5.05 2z9hC1 CYS 77 HB2 -0.00 -0.04 0.08 -0.04 2.97 2.96 2z9hC1 CYS 77 HB3 -0.00 0.06 0.03 -0.04 2.97 3.02 2z9hC1 VAL 78 H -0.00 0.55 0.31 -0.55 8.24 8.55 2z9hC1 VAL 78 HA -0.00 0.28 0.75 -0.75 4.13 4.40 2z9hC1 VAL 78 HB -0.00 0.04 0.07 -0.04 2.12 2.18 2z9hC1 VAL 78 HG13 0.01 0.03 0.25 -0.04 0.97 1.21 2z9hC1 VAL 78 HG23 0.01 -0.04 -0.02 -0.04 0.95 0.86 2z9hC1 ILE 79 H 0.00 0.70 0.40 -0.55 8.25 8.80 2z9hC1 ILE 79 HA 0.01 0.17 0.88 -0.75 4.18 4.48 2z9hC1 ILE 79 HB 0.01 0.00 0.17 -0.04 1.89 2.02 2z9hC1 ILE 79 HG12 0.00 0.05 -0.15 -0.04 1.49 1.35 2z9hC1 ILE 79 HG13 0.01 -0.01 -0.21 -0.04 1.21 0.97 2z9hC1 ILE 79 HG23 0.00 0.02 -0.12 -0.04 0.93 0.79 2z9hC1 ILE 79 HD13 0.00 -0.00 -0.10 -0.04 0.88 0.74 2z9hC1 GLY 80 H 0.02 0.14 0.08 -0.55 8.43 8.12 2z9hC1 GLY 80 HA2 0.02 0.05 0.30 -0.51 4.01 3.87 2z9hC1 GLY 80 HA3 0.02 0.16 0.49 -0.51 4.01 4.17 2z9hC1 ILE 81 H 0.03 0.22 0.14 -0.55 8.25 8.09 2z9hC1 ILE 81 HA 0.06 0.23 1.02 -0.75 4.18 4.74 2z9hC1 ILE 81 HB 0.04 -0.01 0.08 -0.04 1.89 1.95 2z9hC1 ILE 81 HG12 0.05 0.04 -0.08 -0.04 1.49 1.46 2z9hC1 ILE 81 HG13 0.03 -0.11 -0.21 -0.04 1.21 0.88 2z9hC1 ILE 81 HG23 0.08 0.05 -0.13 -0.04 0.93 0.88 2z9hC1 ILE 81 HD13 0.04 0.00 -0.16 -0.04 0.88 0.72 2z9hC1 VAL 82 H 0.13 0.62 0.07 -0.55 8.24 8.51 2z9hC1 VAL 82 HA 0.08 0.06 0.32 -0.75 4.13 3.84 2z9hC1 VAL 82 HB 0.18 -0.02 -0.07 -0.04 2.12 2.17 2z9hC1 VAL 82 HG13 0.16 0.00 -0.31 -0.04 0.97 0.77 2z9hC1 VAL 82 HG23 0.12 0.01 -0.35 -0.04 0.95 0.69 2z9hC1 ASP 83 H 0.02 0.17 0.22 -0.55 8.40 8.26 2z9hC1 ASP 83 HA -0.07 0.09 0.65 -0.75 4.63 4.55 2z9hC1 ASP 83 HB2 -0.07 0.00 0.14 -0.04 2.71 2.75 2z9hC1 ASP 83 HB3 -0.16 -0.00 0.05 -0.04 2.70 2.55 2z9hC1 GLU 84 H -0.02 0.18 0.07 -0.55 8.60 8.29 2z9hC1 GLU 84 HA -0.13 0.13 0.18 -0.75 4.29 3.72 2z9hC1 GLU 84 HB2 -0.08 0.09 0.16 -0.04 2.09 2.22 2z9hC1 GLU 84 HB3 -0.56 0.08 0.10 -0.04 1.99 1.57 2z9hC1 GLU 84 HG2 -0.12 -0.11 -0.16 -0.04 2.34 1.91 2z9hC1 GLU 84 HG3 -0.03 -0.01 -0.23 -0.04 2.34 2.03 2z9hC1 VAL 85 H 0.01 0.65 0.25 -0.55 8.24 8.61 2z9hC1 VAL 85 HA 0.06 0.16 0.87 -0.75 4.13 4.47 2z9hC1 VAL 85 HB 0.11 -0.06 0.01 -0.04 2.12 2.14 2z9hC1 VAL 85 HG13 0.13 0.01 -0.20 -0.04 0.97 0.87 2z9hC1 VAL 85 HG23 0.18 -0.00 -0.31 -0.04 0.95 0.79 2z9hC1 VAL 86 H 0.04 0.26 0.15 -0.55 8.24 8.14 2z9hC1 VAL 86 HA 0.03 0.14 0.93 -0.75 4.13 4.48 2z9hC1 VAL 86 HB 0.02 0.01 0.04 -0.04 2.12 2.15 2z9hC1 VAL 86 HG13 0.02 0.03 -0.36 -0.04 0.97 0.62 2z9hC1 VAL 86 HG23 0.02 -0.01 -0.19 -0.04 0.95 0.73 2z9hC1 SER 87 H 0.04 0.68 0.13 -0.55 8.46 8.75 2z9hC1 SER 87 HA 0.04 0.21 0.80 -0.75 4.49 4.78 2z9hC1 SER 87 HB2 0.04 0.02 0.17 -0.04 3.95 4.14 2z9hC1 SER 87 HB3 0.05 0.05 0.01 -0.04 3.93 4.01 2z9hC1 GLY 88 H 0.03 0.19 0.11 -0.55 8.43 8.20 2z9hC1 GLY 88 HA2 0.02 0.10 0.46 -0.51 4.01 4.07 2z9hC1 GLY 88 HA3 0.02 0.04 0.42 -0.51 4.01 3.98 2z9hC1 GLY 89 H 0.02 0.60 0.29 -0.55 8.43 8.79 2z9hC1 GLY 89 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 2z9hC1 GLY 89 HA3 0.01 0.10 0.48 -0.51 4.01 4.08 2z9hC1 GLN 90 H 0.02 0.04 -0.81 -0.55 8.47 7.17 2z9hC1 GLN 90 HA 0.01 0.16 0.60 -0.75 4.36 4.37 2z9hC1 GLN 90 HB2 0.01 0.07 -0.11 -0.04 2.15 2.09 2z9hC1 GLN 90 HB3 0.02 -0.06 -0.12 -0.04 2.02 1.83 2z9hC1 GLN 90 HG2 0.02 0.03 -0.13 -0.04 2.40 2.28 2z9hC1 GLN 90 HG3 0.01 0.02 -0.03 -0.04 2.39 2.35 2z9hC1 GLN 90 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.90 2z9hC1 GLN 90 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 2z9hC1 VAL 91 H 0.00 0.18 0.14 -0.55 8.24 8.01 2z9hC1 VAL 91 HA 0.02 0.12 0.81 -0.75 4.13 4.33 2z9hC1 VAL 91 HB -0.02 -0.01 0.16 -0.04 2.12 2.21 2z9hC1 VAL 91 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.76 2z9hC1 VAL 91 HG23 0.01 0.00 -0.00 -0.04 0.95 0.92 2z9hC1 ILE 92 H 0.04 0.42 0.31 -0.55 8.25 8.48 2z9hC1 ILE 92 HA 0.05 0.18 0.79 -0.75 4.18 4.45 2z9hC1 ILE 92 HB 0.12 0.09 0.03 -0.04 1.89 2.09 2z9hC1 ILE 92 HG12 0.10 0.01 -0.14 -0.04 1.49 1.42 2z9hC1 ILE 92 HG13 0.18 -0.00 -0.30 -0.04 1.21 1.05 2z9hC1 ILE 92 HG23 0.06 0.01 -0.14 -0.04 0.93 0.82 2z9hC1 ILE 92 HD13 0.14 -0.03 -0.21 -0.04 0.88 0.74 2z9hC1 PHE 93 H 0.00 0.29 0.12 -0.55 8.34 8.20 2z9hC1 PHE 93 HA -0.31 0.14 0.42 -0.75 4.62 4.11 2z9hC1 PHE 93 HB2 -1.07 0.20 -0.05 -0.04 3.15 2.19 2z9hC1 PHE 93 HB3 -0.58 -0.14 -0.07 -0.04 3.06 2.23 2z9hC1 PHE 93 HD2 -0.73 -0.04 -0.20 -0.04 7.28 6.27 2z9hC1 PHE 93 HE2 -0.44 0.16 -0.13 -0.04 7.38 6.93 2z9hC1 PHE 93 HZ -0.36 -0.05 -0.04 -0.04 7.32 6.82 2z9hC1 HIS 94 H -0.94 0.31 0.12 -0.55 8.41 7.36 2z9hC1 HIS 94 HA -0.57 0.16 0.70 -0.75 4.63 4.17 2z9hC1 HIS 94 HB2 -0.27 -0.04 -0.14 -0.04 3.26 2.78 2z9hC1 HIS 94 HB3 -0.32 0.02 0.02 -0.04 3.20 2.89 2z9hC1 HIS 94 HD2 -0.12 -0.05 0.03 -0.04 6.97 6.79 2z9hC1 HIS 94 HE1 -0.10 -0.02 -0.00 -0.04 7.75 7.58 2z9hC1 LYS 95 H -0.76 0.58 0.22 -0.55 8.42 7.91 2z9hC1 LYS 95 HA -0.35 0.06 0.11 -0.75 4.32 3.39 2z9hC1 LYS 95 HB2 -0.28 0.13 0.26 -0.04 1.87 1.95 2z9hC1 LYS 95 HB3 -0.11 -0.03 0.12 -0.04 1.79 1.73 2z9hC1 LYS 95 HG2 -0.02 -0.02 0.07 -0.04 1.46 1.45 2z9hC1 LYS 95 HG3 -0.00 0.08 0.08 -0.04 1.46 1.58 2z9hC1 LYS 95 HD2 -0.06 -0.03 0.06 -0.04 1.69 1.62 2z9hC1 LYS 95 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.63 2z9hC1 LYS 95 HE2 0.02 0.02 -0.18 -0.04 2.99 2.81 2z9hC1 LYS 95 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90