============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 45 0.840 33.555 21.375 -10.811 -99.200 -91.000 TYR 59 0.840 35.032 13.784 -10.017 -99.200 -91.000 HIS 68 0.900 39.601 26.402 -7.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xt9B1 MET 1 HA -0.01 -0.10 0.21 -0.75 4.52 3.86 1xt9B1 MET 1 HB2 -0.02 0.08 -0.09 -0.04 2.15 2.08 1xt9B1 MET 1 HB3 -0.03 -0.03 -0.28 -0.04 2.03 1.66 1xt9B1 MET 1 HG2 -0.01 -0.05 -0.00 -0.04 2.63 2.53 1xt9B1 MET 1 HG3 -0.01 -0.01 -0.01 -0.04 2.56 2.49 1xt9B1 MET 1 HE3 -0.02 -0.01 -0.31 -0.04 2.10 1.72 1xt9B1 LEU 2 H -0.02 0.08 0.14 -0.55 8.37 8.03 1xt9B1 LEU 2 HA -0.02 0.36 1.08 -0.75 4.35 5.01 1xt9B1 LEU 2 HB2 -0.01 -0.09 0.20 -0.04 1.64 1.69 1xt9B1 LEU 2 HB3 -0.02 0.05 0.03 -0.04 1.64 1.66 1xt9B1 LEU 2 HG -0.01 -0.04 -0.11 -0.04 1.64 1.44 1xt9B1 LEU 2 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.85 1xt9B1 LEU 2 HD23 -0.01 0.05 -0.09 -0.04 0.89 0.80 1xt9B1 ILE 3 H -0.04 0.76 0.33 -0.55 8.25 8.75 1xt9B1 ILE 3 HA -0.05 0.09 0.96 -0.75 4.18 4.43 1xt9B1 ILE 3 HB -0.10 0.16 0.13 -0.04 1.89 2.04 1xt9B1 ILE 3 HG12 -0.08 -0.05 -0.21 -0.04 1.49 1.11 1xt9B1 ILE 3 HG13 -0.05 0.13 -0.07 -0.04 1.21 1.17 1xt9B1 ILE 3 HG23 -0.08 -0.04 -0.23 -0.04 0.93 0.54 1xt9B1 ILE 3 HD13 -0.08 -0.02 -0.37 -0.04 0.88 0.36 1xt9B1 LYS 4 H -0.07 0.72 0.36 -0.55 8.42 8.88 1xt9B1 LYS 4 HA -0.05 0.32 1.25 -0.75 4.32 5.09 1xt9B1 LYS 4 HB2 -0.05 0.00 0.09 -0.04 1.87 1.86 1xt9B1 LYS 4 HB3 -0.05 -0.00 -0.02 -0.04 1.79 1.68 1xt9B1 LYS 4 HG2 -0.03 0.03 -0.11 -0.04 1.46 1.32 1xt9B1 LYS 4 HG3 -0.03 -0.08 -0.31 -0.04 1.46 1.00 1xt9B1 LYS 4 HD2 -0.02 0.04 -0.08 -0.04 1.69 1.59 1xt9B1 LYS 4 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 1xt9B1 LYS 4 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.84 1xt9B1 LYS 4 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1xt9B1 VAL 5 H -0.05 0.77 0.34 -0.55 8.24 8.75 1xt9B1 VAL 5 HA -0.10 0.39 0.97 -0.75 4.13 4.64 1xt9B1 VAL 5 HB -0.04 -0.05 0.07 -0.04 2.12 2.06 1xt9B1 VAL 5 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.63 1xt9B1 VAL 5 HG23 -0.06 -0.02 -0.28 -0.04 0.95 0.55 1xt9B1 LYS 6 H -0.14 0.60 0.32 -0.55 8.42 8.65 1xt9B1 LYS 6 HA -0.01 0.33 1.09 -0.75 4.32 4.98 1xt9B1 LYS 6 HB2 -0.04 -0.04 -0.01 -0.04 1.87 1.75 1xt9B1 LYS 6 HB3 -0.09 -0.04 0.08 -0.04 1.79 1.71 1xt9B1 LYS 6 HG2 0.13 0.17 -0.24 -0.04 1.46 1.48 1xt9B1 LYS 6 HG3 0.04 0.07 -0.09 -0.04 1.46 1.44 1xt9B1 LYS 6 HD2 0.19 -0.06 -0.06 -0.04 1.69 1.72 1xt9B1 LYS 6 HD3 0.09 -0.02 -0.05 -0.04 1.68 1.66 1xt9B1 LYS 6 HE2 0.03 0.13 -0.04 -0.04 2.99 3.06 1xt9B1 LYS 6 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.86 1xt9B1 THR 7 H 0.02 0.46 0.21 -0.55 8.28 8.43 1xt9B1 THR 7 HA 0.03 0.24 0.68 -0.75 4.39 4.58 1xt9B1 THR 7 HB 0.02 -0.01 0.19 -0.04 4.32 4.48 1xt9B1 THR 7 HG23 0.01 0.06 0.00 -0.04 1.22 1.25 1xt9B1 LEU 8 H 0.03 0.25 0.26 -0.55 8.37 8.36 1xt9B1 LEU 8 HA 0.03 0.13 0.42 -0.75 4.35 4.18 1xt9B1 LEU 8 HB2 0.01 -0.04 0.14 -0.04 1.64 1.71 1xt9B1 LEU 8 HB3 0.00 0.02 0.12 -0.04 1.64 1.74 1xt9B1 LEU 8 HG 0.02 0.17 0.17 -0.04 1.64 1.96 1xt9B1 LEU 8 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 1xt9B1 LEU 8 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 1xt9B1 THR 9 H 0.02 -0.04 -0.35 -0.55 8.28 7.36 1xt9B1 THR 9 HA 0.01 0.23 0.73 -0.75 4.39 4.60 1xt9B1 THR 9 HB 0.01 0.02 0.05 -0.04 4.32 4.35 1xt9B1 THR 9 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 1xt9B1 GLY 10 H 0.03 0.31 -0.31 -0.55 8.43 7.91 1xt9B1 GLY 10 HA2 0.03 0.07 0.25 -0.51 4.01 3.85 1xt9B1 GLY 10 HA3 0.02 0.21 0.85 -0.51 4.01 4.58 1xt9B1 LYS 11 H 0.01 -0.03 -0.12 -0.55 8.42 7.73 1xt9B1 LYS 11 HA 0.01 0.07 0.39 -0.75 4.32 4.03 1xt9B1 LYS 11 HB2 0.00 0.05 -0.08 -0.04 1.87 1.80 1xt9B1 LYS 11 HB3 0.00 0.07 0.07 -0.04 1.79 1.89 1xt9B1 LYS 11 HG2 0.01 0.04 -0.00 -0.04 1.46 1.46 1xt9B1 LYS 11 HG3 0.01 -0.20 0.09 -0.04 1.46 1.32 1xt9B1 LYS 11 HD2 0.00 0.05 -0.01 -0.04 1.69 1.69 1xt9B1 LYS 11 HD3 0.00 0.07 -0.00 -0.04 1.68 1.71 1xt9B1 LYS 11 HE2 0.01 -0.01 0.00 -0.04 2.99 2.94 1xt9B1 LYS 11 HE3 0.01 -0.09 0.02 -0.04 2.99 2.89 1xt9B1 GLU 12 H -0.00 0.15 0.22 -0.55 8.60 8.42 1xt9B1 GLU 12 HA -0.01 0.22 1.11 -0.75 4.29 4.85 1xt9B1 GLU 12 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.15 1xt9B1 GLU 12 HB3 -0.01 0.01 -0.07 -0.04 1.99 1.87 1xt9B1 GLU 12 HG2 -0.01 0.02 -0.05 -0.04 2.34 2.26 1xt9B1 GLU 12 HG3 0.00 0.12 -0.06 -0.04 2.34 2.35 1xt9B1 ILE 13 H -0.02 0.67 0.33 -0.55 8.25 8.68 1xt9B1 ILE 13 HA -0.01 0.15 0.89 -0.75 4.18 4.46 1xt9B1 ILE 13 HB -0.02 0.02 0.15 -0.04 1.89 2.00 1xt9B1 ILE 13 HG12 -0.01 -0.01 -0.09 -0.04 1.49 1.34 1xt9B1 ILE 13 HG13 -0.01 0.05 -0.12 -0.04 1.21 1.09 1xt9B1 ILE 13 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.71 1xt9B1 ILE 13 HD13 -0.01 -0.07 -0.28 -0.04 0.88 0.48 1xt9B1 GLU 14 H -0.02 0.22 0.16 -0.55 8.60 8.42 1xt9B1 GLU 14 HA -0.03 0.30 1.13 -0.75 4.29 4.94 1xt9B1 GLU 14 HB2 -0.02 -0.03 -0.04 -0.04 2.09 1.96 1xt9B1 GLU 14 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.04 1xt9B1 GLU 14 HG2 -0.02 -0.01 -0.24 -0.04 2.34 2.04 1xt9B1 GLU 14 HG3 -0.02 0.11 -0.03 -0.04 2.34 2.36 1xt9B1 ILE 15 H -0.03 0.69 0.28 -0.55 8.25 8.64 1xt9B1 ILE 15 HA -0.02 0.19 0.93 -0.75 4.18 4.53 1xt9B1 ILE 15 HB -0.04 -0.03 -0.16 -0.04 1.89 1.62 1xt9B1 ILE 15 HG12 -0.03 -0.02 -0.23 -0.04 1.49 1.17 1xt9B1 ILE 15 HG13 -0.02 0.01 -0.03 -0.04 1.21 1.13 1xt9B1 ILE 15 HG23 -0.03 -0.01 -0.35 -0.04 0.93 0.49 1xt9B1 ILE 15 HD13 -0.02 0.09 -0.38 -0.04 0.88 0.52 1xt9B1 ASP 16 H -0.02 0.18 0.18 -0.55 8.40 8.19 1xt9B1 ASP 16 HA -0.02 0.52 1.20 -0.75 4.63 5.57 1xt9B1 ASP 16 HB2 -0.01 -0.04 0.00 -0.04 2.71 2.61 1xt9B1 ASP 16 HB3 -0.01 -0.08 0.14 -0.04 2.70 2.71 1xt9B1 ILE 17 H -0.02 0.74 0.26 -0.55 8.25 8.68 1xt9B1 ILE 17 HA -0.01 0.08 0.80 -0.75 4.18 4.30 1xt9B1 ILE 17 HB -0.02 -0.04 -0.04 -0.04 1.89 1.75 1xt9B1 ILE 17 HG12 -0.04 0.05 -0.21 -0.04 1.49 1.25 1xt9B1 ILE 17 HG13 -0.03 0.01 -0.44 -0.04 1.21 0.71 1xt9B1 ILE 17 HG23 -0.03 -0.02 -0.42 -0.04 0.93 0.42 1xt9B1 ILE 17 HD13 -0.05 -0.01 -0.24 -0.04 0.88 0.53 1xt9B1 GLU 18 H -0.01 0.06 0.16 -0.55 8.60 8.26 1xt9B1 GLU 18 HA -0.01 0.36 0.84 -0.75 4.29 4.73 1xt9B1 GLU 18 HB2 -0.00 -0.12 0.09 -0.04 2.09 2.02 1xt9B1 GLU 18 HB3 -0.00 0.00 0.12 -0.04 1.99 2.07 1xt9B1 GLU 18 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.26 1xt9B1 GLU 18 HG3 -0.00 0.01 0.00 -0.04 2.34 2.31 1xt9B1 PRO 19 HA 0.00 0.07 0.29 -0.51 4.44 4.29 1xt9B1 PRO 19 HB2 0.00 0.01 0.00 -0.04 2.28 2.25 1xt9B1 PRO 19 HB3 0.00 0.06 0.05 -0.04 2.02 2.10 1xt9B1 PRO 19 HG2 -0.00 0.06 0.07 -0.04 2.03 2.12 1xt9B1 PRO 19 HG3 -0.00 0.12 0.04 -0.04 2.03 2.14 1xt9B1 PRO 19 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 1xt9B1 PRO 19 HD3 -0.00 0.29 0.26 -0.04 3.65 4.15 1xt9B1 THR 20 H 0.00 0.06 -0.50 -0.55 8.28 7.30 1xt9B1 THR 20 HA 0.00 0.11 0.57 -0.75 4.39 4.32 1xt9B1 THR 20 HB 0.00 0.01 0.03 -0.04 4.32 4.32 1xt9B1 THR 20 HG23 0.00 -0.00 -0.09 -0.04 1.22 1.08 1xt9B1 ASP 21 H 0.00 0.49 -0.19 -0.55 8.40 8.16 1xt9B1 ASP 21 HA 0.01 0.05 0.54 -0.75 4.63 4.47 1xt9B1 ASP 21 HB2 -0.00 0.08 0.08 -0.04 2.71 2.83 1xt9B1 ASP 21 HB3 -0.00 0.00 0.03 -0.04 2.70 2.69 1xt9B1 LYS 22 H 0.01 0.07 0.20 -0.55 8.42 8.15 1xt9B1 LYS 22 HA 0.04 0.23 0.41 -0.75 4.32 4.24 1xt9B1 LYS 22 HB2 0.02 -0.19 0.15 -0.04 1.87 1.81 1xt9B1 LYS 22 HB3 0.03 0.26 0.22 -0.04 1.79 2.26 1xt9B1 LYS 22 HG2 0.02 0.17 -0.11 -0.04 1.46 1.50 1xt9B1 LYS 22 HG3 0.01 -0.03 0.07 -0.04 1.46 1.48 1xt9B1 LYS 22 HD2 0.01 -0.08 0.06 -0.04 1.69 1.64 1xt9B1 LYS 22 HD3 0.02 0.01 0.12 -0.04 1.68 1.78 1xt9B1 LYS 22 HE2 0.01 0.15 0.09 -0.04 2.99 3.20 1xt9B1 LYS 22 HE3 0.01 -0.03 0.05 -0.04 2.99 2.98 1xt9B1 VAL 23 H 0.06 0.71 0.19 -0.55 8.24 8.65 1xt9B1 VAL 23 HA -0.00 0.04 0.33 -0.75 4.13 3.74 1xt9B1 VAL 23 HB 0.03 -0.04 -0.02 -0.04 2.12 2.05 1xt9B1 VAL 23 HG13 -0.04 0.01 -0.16 -0.04 0.97 0.73 1xt9B1 VAL 23 HG23 0.05 0.07 -0.23 -0.04 0.95 0.79 1xt9B1 GLU 24 H 0.02 0.42 -0.13 -0.55 8.60 8.36 1xt9B1 GLU 24 HA 0.00 0.06 0.37 -0.75 4.29 3.98 1xt9B1 GLU 24 HB2 0.01 0.11 0.08 -0.04 2.09 2.25 1xt9B1 GLU 24 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 1xt9B1 GLU 24 HG2 0.00 -0.01 -0.16 -0.04 2.34 2.13 1xt9B1 GLU 24 HG3 0.00 -0.00 0.01 -0.04 2.34 2.31 1xt9B1 ARG 25 H 0.00 0.19 -0.29 -0.55 8.46 7.81 1xt9B1 ARG 25 HA -0.00 0.06 0.43 -0.75 4.34 4.08 1xt9B1 ARG 25 HB2 0.00 -0.05 0.11 -0.04 1.90 1.92 1xt9B1 ARG 25 HB3 -0.00 0.15 0.05 -0.04 1.80 1.96 1xt9B1 ARG 25 HG2 -0.00 -0.03 0.01 -0.04 1.67 1.60 1xt9B1 ARG 25 HG3 -0.01 0.02 -0.04 -0.04 1.67 1.60 1xt9B1 ARG 25 HD2 -0.00 0.04 0.04 -0.04 3.22 3.25 1xt9B1 ARG 25 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.21 1xt9B1 ILE 26 H -0.01 0.31 -0.45 -0.55 8.25 7.55 1xt9B1 ILE 26 HA -0.02 0.06 0.35 -0.75 4.18 3.81 1xt9B1 ILE 26 HB -0.03 0.15 0.09 -0.04 1.89 2.06 1xt9B1 ILE 26 HG12 -0.03 -0.02 -0.15 -0.04 1.49 1.25 1xt9B1 ILE 26 HG13 -0.01 0.15 -0.10 -0.04 1.21 1.21 1xt9B1 ILE 26 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.61 1xt9B1 ILE 26 HD13 -0.04 -0.02 -0.17 -0.04 0.88 0.61 1xt9B1 LYS 27 H -0.01 0.59 -0.07 -0.55 8.42 8.37 1xt9B1 LYS 27 HA -0.02 0.02 0.29 -0.75 4.32 3.87 1xt9B1 LYS 27 HB2 -0.01 0.09 0.13 -0.04 1.87 2.05 1xt9B1 LYS 27 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.78 1xt9B1 LYS 27 HG2 -0.02 -0.06 -0.07 -0.04 1.46 1.27 1xt9B1 LYS 27 HG3 -0.02 0.20 0.03 -0.04 1.46 1.63 1xt9B1 LYS 27 HD2 -0.01 -0.08 -0.05 -0.04 1.69 1.51 1xt9B1 LYS 27 HD3 -0.01 0.19 -0.01 -0.04 1.68 1.81 1xt9B1 LYS 27 HE2 -0.02 -0.11 -0.23 -0.04 2.99 2.58 1xt9B1 LYS 27 HE3 -0.02 -0.04 -0.08 -0.04 2.99 2.80 1xt9B1 GLU 28 H -0.01 0.34 -0.44 -0.55 8.60 7.95 1xt9B1 GLU 28 HA -0.01 0.02 0.45 -0.75 4.29 4.00 1xt9B1 GLU 28 HB2 -0.01 0.14 0.12 -0.04 2.09 2.31 1xt9B1 GLU 28 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.94 1xt9B1 GLU 28 HG2 -0.00 -0.08 0.04 -0.04 2.34 2.26 1xt9B1 GLU 28 HG3 -0.00 0.45 0.17 -0.04 2.34 2.92 1xt9B1 ARG 29 H -0.01 0.50 -0.12 -0.55 8.46 8.28 1xt9B1 ARG 29 HA -0.01 0.00 0.40 -0.75 4.34 3.98 1xt9B1 ARG 29 HB2 -0.02 0.12 0.09 -0.04 1.90 2.05 1xt9B1 ARG 29 HB3 -0.02 -0.06 0.08 -0.04 1.80 1.76 1xt9B1 ARG 29 HG2 -0.01 0.30 0.19 -0.04 1.67 2.10 1xt9B1 ARG 29 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.61 1xt9B1 ARG 29 HD2 -0.01 -0.05 0.06 -0.04 3.22 3.17 1xt9B1 ARG 29 HD3 -0.01 -0.06 0.05 -0.04 3.22 3.16 1xt9B1 VAL 30 H -0.01 0.36 -0.56 -0.55 8.24 7.47 1xt9B1 VAL 30 HA -0.02 0.03 0.34 -0.75 4.13 3.73 1xt9B1 VAL 30 HB -0.01 0.33 0.13 -0.04 2.12 2.52 1xt9B1 VAL 30 HG13 -0.01 -0.03 -0.20 -0.04 0.97 0.69 1xt9B1 VAL 30 HG23 -0.02 0.06 -0.13 -0.04 0.95 0.82 1xt9B1 GLU 31 H -0.01 0.49 -0.03 -0.55 8.60 8.51 1xt9B1 GLU 31 HA -0.01 -0.24 0.36 -0.75 4.29 3.66 1xt9B1 GLU 31 HB2 -0.00 0.24 0.08 -0.04 2.09 2.36 1xt9B1 GLU 31 HB3 -0.01 0.12 0.17 -0.04 1.99 2.23 1xt9B1 GLU 31 HG2 -0.00 0.01 -0.36 -0.04 2.34 1.95 1xt9B1 GLU 31 HG3 -0.00 -0.11 -0.33 -0.04 2.34 1.86 1xt9B1 GLU 32 H -0.01 0.50 -0.33 -0.55 8.60 8.22 1xt9B1 GLU 32 HA -0.00 -0.01 0.37 -0.75 4.29 3.89 1xt9B1 GLU 32 HB2 -0.01 0.24 0.10 -0.04 2.09 2.38 1xt9B1 GLU 32 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.96 1xt9B1 GLU 32 HG2 -0.00 -0.07 0.02 -0.04 2.34 2.24 1xt9B1 GLU 32 HG3 -0.01 0.33 0.05 -0.04 2.34 2.68 1xt9B1 LYS 33 H -0.01 0.35 -0.45 -0.55 8.42 7.76 1xt9B1 LYS 33 HA -0.01 0.20 1.02 -0.75 4.32 4.78 1xt9B1 LYS 33 HB2 -0.01 0.07 0.09 -0.04 1.87 1.98 1xt9B1 LYS 33 HB3 -0.01 -0.05 0.08 -0.04 1.79 1.76 1xt9B1 LYS 33 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1xt9B1 LYS 33 HG3 -0.01 0.02 -0.11 -0.04 1.46 1.32 1xt9B1 LYS 33 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 1xt9B1 LYS 33 HD3 -0.01 -0.07 0.06 -0.04 1.68 1.63 1xt9B1 LYS 33 HE2 -0.01 -0.05 0.04 -0.04 2.99 2.93 1xt9B1 LYS 33 HE3 -0.01 -0.03 0.05 -0.04 2.99 2.96 1xt9B1 GLU 34 H -0.01 0.35 0.07 -0.55 8.60 8.47 1xt9B1 GLU 34 HA -0.00 0.22 0.91 -0.75 4.29 4.67 1xt9B1 GLU 34 HB2 -0.01 0.04 -0.02 -0.04 2.09 2.06 1xt9B1 GLU 34 HB3 -0.00 -0.04 0.10 -0.04 1.99 2.00 1xt9B1 GLU 34 HG2 -0.01 0.09 -0.44 -0.04 2.34 1.94 1xt9B1 GLU 34 HG3 -0.01 -0.04 -0.12 -0.04 2.34 2.13 1xt9B1 GLY 35 H -0.00 0.37 -0.05 -0.55 8.43 8.20 1xt9B1 GLY 35 HA2 -0.00 0.09 0.31 -0.51 4.01 3.90 1xt9B1 GLY 35 HA3 -0.00 -0.02 0.30 -0.51 4.01 3.78 1xt9B1 ILE 36 H -0.00 0.05 -0.29 -0.55 8.25 7.46 1xt9B1 ILE 36 HA -0.00 0.25 0.97 -0.75 4.18 4.64 1xt9B1 ILE 36 HB -0.00 -0.08 -0.08 -0.04 1.89 1.68 1xt9B1 ILE 36 HG12 -0.00 0.24 -0.29 -0.04 1.49 1.39 1xt9B1 ILE 36 HG13 -0.00 -0.10 -0.11 -0.04 1.21 0.96 1xt9B1 ILE 36 HG23 -0.00 0.02 -0.20 -0.04 0.93 0.71 1xt9B1 ILE 36 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.79 1xt9B1 PRO 37 HA -0.00 0.10 0.37 -0.51 4.44 4.40 1xt9B1 PRO 37 HB2 -0.00 -0.09 0.05 -0.04 2.28 2.19 1xt9B1 PRO 37 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1xt9B1 PRO 37 HG2 -0.00 0.05 0.06 -0.04 2.03 2.10 1xt9B1 PRO 37 HG3 -0.00 0.07 0.04 -0.04 2.03 2.09 1xt9B1 PRO 37 HD2 -0.00 0.08 0.16 -0.04 3.68 3.88 1xt9B1 PRO 37 HD3 -0.00 0.35 0.17 -0.04 3.65 4.13 1xt9B1 PRO 38 HA -0.00 0.12 0.37 -0.51 4.44 4.42 1xt9B1 PRO 38 HB2 -0.00 -0.01 0.04 -0.04 2.28 2.27 1xt9B1 PRO 38 HB3 -0.00 0.02 0.01 -0.04 2.02 2.01 1xt9B1 PRO 38 HG2 -0.00 0.03 0.04 -0.04 2.03 2.06 1xt9B1 PRO 38 HG3 -0.00 0.11 -0.08 -0.04 2.03 2.01 1xt9B1 PRO 38 HD2 -0.00 0.04 0.19 -0.04 3.68 3.87 1xt9B1 PRO 38 HD3 -0.00 0.16 0.19 -0.04 3.65 3.96 1xt9B1 GLN 39 H -0.00 0.10 -0.19 -0.55 8.47 7.84 1xt9B1 GLN 39 HA 0.00 0.07 0.37 -0.75 4.36 4.05 1xt9B1 GLN 39 HB2 0.00 -0.02 0.08 -0.04 2.15 2.16 1xt9B1 GLN 39 HB3 0.00 0.00 -0.03 -0.04 2.02 1.96 1xt9B1 GLN 39 HG2 0.00 0.04 0.08 -0.04 2.40 2.48 1xt9B1 GLN 39 HG3 0.00 -0.02 0.03 -0.04 2.39 2.36 1xt9B1 GLN 39 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 1xt9B1 GLN 39 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1xt9B1 GLN 40 H -0.00 0.35 -0.54 -0.55 8.47 7.74 1xt9B1 GLN 40 HA 0.00 0.13 0.75 -0.75 4.36 4.48 1xt9B1 GLN 40 HB2 -0.00 0.13 0.02 -0.04 2.15 2.26 1xt9B1 GLN 40 HB3 0.00 -0.07 0.17 -0.04 2.02 2.08 1xt9B1 GLN 40 HG2 0.00 -0.11 -0.13 -0.04 2.40 2.12 1xt9B1 GLN 40 HG3 0.00 0.02 0.00 -0.04 2.39 2.37 1xt9B1 GLN 40 HE21 0.00 -0.00 -0.07 -0.04 6.97 6.86 1xt9B1 GLN 40 HE22 0.00 -0.03 -0.34 -0.04 7.69 7.28 1xt9B1 GLN 41 H -0.00 0.55 -0.32 -0.55 8.47 8.15 1xt9B1 GLN 41 HA -0.00 0.12 0.94 -0.75 4.36 4.67 1xt9B1 GLN 41 HB2 -0.01 0.15 0.16 -0.04 2.15 2.41 1xt9B1 GLN 41 HB3 -0.01 -0.08 -0.11 -0.04 2.02 1.78 1xt9B1 GLN 41 HG2 -0.00 -0.04 -0.13 -0.04 2.40 2.18 1xt9B1 GLN 41 HG3 -0.00 0.13 -0.28 -0.04 2.39 2.19 1xt9B1 GLN 41 HE21 -0.01 0.18 0.04 -0.04 6.97 7.14 1xt9B1 GLN 41 HE22 -0.01 0.31 -0.36 -0.04 7.69 7.59 1xt9B1 ARG 42 H -0.00 0.36 0.23 -0.55 8.46 8.49 1xt9B1 ARG 42 HA -0.01 0.09 0.80 -0.75 4.34 4.47 1xt9B1 ARG 42 HB2 0.00 0.09 0.13 -0.04 1.90 2.08 1xt9B1 ARG 42 HB3 -0.00 -0.07 0.03 -0.04 1.80 1.72 1xt9B1 ARG 42 HG2 0.00 -0.03 -0.44 -0.04 1.67 1.16 1xt9B1 ARG 42 HG3 0.00 -0.05 -0.20 -0.04 1.67 1.38 1xt9B1 ARG 42 HD2 0.00 -0.08 0.00 -0.04 3.22 3.11 1xt9B1 ARG 42 HD3 0.00 0.27 -0.03 -0.04 3.22 3.42 1xt9B1 LEU 43 H -0.03 0.17 0.19 -0.55 8.37 8.16 1xt9B1 LEU 43 HA -0.00 0.42 1.10 -0.75 4.35 5.11 1xt9B1 LEU 43 HB2 -0.07 -0.06 0.05 -0.04 1.64 1.52 1xt9B1 LEU 43 HB3 -0.06 0.03 -0.07 -0.04 1.64 1.50 1xt9B1 LEU 43 HG -0.03 -0.06 -0.28 -0.04 1.64 1.23 1xt9B1 LEU 43 HD13 -0.05 -0.00 -0.17 -0.04 0.93 0.66 1xt9B1 LEU 43 HD23 -0.03 0.04 -0.20 -0.04 0.89 0.67 1xt9B1 ILE 44 H 0.05 0.62 0.35 -0.55 8.25 8.71 1xt9B1 ILE 44 HA -0.00 0.25 1.06 -0.75 4.18 4.74 1xt9B1 ILE 44 HB 0.04 0.01 -0.14 -0.04 1.89 1.76 1xt9B1 ILE 44 HG12 0.10 0.16 0.03 -0.04 1.49 1.73 1xt9B1 ILE 44 HG13 0.18 -0.11 0.03 -0.04 1.21 1.27 1xt9B1 ILE 44 HG23 0.01 -0.03 -0.30 -0.04 0.93 0.57 1xt9B1 ILE 44 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.69 1xt9B1 TYR 45 H 0.06 0.72 0.26 -0.55 8.29 8.78 1xt9B1 TYR 45 HA 0.03 0.11 0.75 -0.75 4.56 4.71 1xt9B1 TYR 45 HB2 -0.08 -0.03 -0.24 -0.04 3.06 2.67 1xt9B1 TYR 45 HB3 -0.09 0.05 -0.07 -0.04 2.98 2.82 1xt9B1 TYR 45 HD2 0.03 0.12 -0.00 -0.04 7.15 7.27 1xt9B1 TYR 45 HE2 0.03 0.09 -0.05 -0.04 6.85 6.87 1xt9B1 SER 46 H -0.63 0.18 0.15 -0.55 8.46 7.62 1xt9B1 SER 46 HA -0.28 0.03 0.37 -0.75 4.49 3.85 1xt9B1 SER 46 HB2 -0.14 0.10 -0.26 -0.04 3.95 3.60 1xt9B1 SER 46 HB3 -0.12 0.01 0.24 -0.04 3.93 4.02 1xt9B1 GLY 47 H -0.06 0.03 -0.23 -0.55 8.43 7.62 1xt9B1 GLY 47 HA2 -0.03 -0.03 0.25 -0.51 4.01 3.69 1xt9B1 GLY 47 HA3 -0.03 0.08 0.40 -0.51 4.01 3.96 1xt9B1 LYS 48 H 0.01 0.47 -0.22 -0.55 8.42 8.12 1xt9B1 LYS 48 HA 0.01 0.10 0.79 -0.75 4.32 4.46 1xt9B1 LYS 48 HB2 0.08 0.08 -0.02 -0.04 1.87 1.97 1xt9B1 LYS 48 HB3 0.06 -0.06 0.13 -0.04 1.79 1.87 1xt9B1 LYS 48 HG2 0.02 0.14 -0.04 -0.04 1.46 1.54 1xt9B1 LYS 48 HG3 0.02 0.07 -0.31 -0.04 1.46 1.20 1xt9B1 LYS 48 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1xt9B1 LYS 48 HD3 0.06 -0.00 -0.01 -0.04 1.68 1.69 1xt9B1 LYS 48 HE2 0.05 -0.02 0.06 -0.04 2.99 3.04 1xt9B1 LYS 48 HE3 0.03 -0.00 0.05 -0.04 2.99 3.02 1xt9B1 GLN 49 H 0.02 0.08 0.15 -0.55 8.47 8.18 1xt9B1 GLN 49 HA -0.01 0.16 0.63 -0.75 4.36 4.38 1xt9B1 GLN 49 HB2 -0.00 0.01 0.12 -0.04 2.15 2.25 1xt9B1 GLN 49 HB3 0.01 -0.00 0.09 -0.04 2.02 2.07 1xt9B1 GLN 49 HG2 0.04 -0.04 -0.30 -0.04 2.40 2.06 1xt9B1 GLN 49 HG3 0.02 0.01 -0.08 -0.04 2.39 2.29 1xt9B1 GLN 49 HE21 0.02 0.02 0.01 -0.04 6.97 6.97 1xt9B1 GLN 49 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 1xt9B1 MET 50 H -0.06 0.33 0.29 -0.55 8.47 8.48 1xt9B1 MET 50 HA -0.22 0.19 1.10 -0.75 4.52 4.84 1xt9B1 MET 50 HB2 -0.20 -0.04 0.08 -0.04 2.15 1.95 1xt9B1 MET 50 HB3 -0.52 -0.02 -0.13 -0.04 2.03 1.31 1xt9B1 MET 50 HG2 -0.72 0.11 -0.26 -0.04 2.63 1.72 1xt9B1 MET 50 HG3 -0.20 0.07 -0.34 -0.04 2.56 2.05 1xt9B1 MET 50 HE3 -0.07 -0.01 -0.50 -0.04 2.10 1.48 1xt9B1 ASN 51 H 0.31 0.22 0.09 -0.55 8.53 8.60 1xt9B1 ASN 51 HA 0.07 0.07 0.48 -0.75 4.76 4.63 1xt9B1 ASN 51 HB2 0.15 0.11 0.13 -0.04 2.88 3.22 1xt9B1 ASN 51 HB3 0.21 -0.01 0.21 -0.04 2.79 3.15 1xt9B1 ASN 51 HD21 0.04 0.03 -0.00 -0.04 7.03 7.05 1xt9B1 ASN 51 HD22 0.05 0.07 0.02 -0.04 7.74 7.85 1xt9B1 ASP 52 H 0.04 0.25 0.27 -0.55 8.40 8.41 1xt9B1 ASP 52 HA 0.03 0.01 0.28 -0.75 4.63 4.19 1xt9B1 ASP 52 HB2 0.02 -0.00 0.13 -0.04 2.71 2.82 1xt9B1 ASP 52 HB3 0.02 -0.03 -0.03 -0.04 2.70 2.61 1xt9B1 GLU 53 H 0.05 0.03 -0.42 -0.55 8.60 7.71 1xt9B1 GLU 53 HA 0.03 0.08 0.64 -0.75 4.29 4.28 1xt9B1 GLU 53 HB2 0.03 -0.01 0.02 -0.04 2.09 2.09 1xt9B1 GLU 53 HB3 0.02 0.03 0.06 -0.04 1.99 2.06 1xt9B1 GLU 53 HG2 0.02 -0.07 -0.03 -0.04 2.34 2.21 1xt9B1 GLU 53 HG3 0.02 0.04 0.01 -0.04 2.34 2.36 1xt9B1 LYS 54 H 0.11 0.55 -0.04 -0.55 8.42 8.49 1xt9B1 LYS 54 HA 0.02 0.10 0.67 -0.75 4.32 4.36 1xt9B1 LYS 54 HB2 0.30 0.09 0.12 -0.04 1.87 2.34 1xt9B1 LYS 54 HB3 -0.08 0.02 0.07 -0.04 1.79 1.76 1xt9B1 LYS 54 HG2 -0.05 0.02 0.04 -0.04 1.46 1.43 1xt9B1 LYS 54 HG3 0.03 -0.10 -0.00 -0.04 1.46 1.36 1xt9B1 LYS 54 HD2 0.02 -0.07 0.05 -0.04 1.69 1.65 1xt9B1 LYS 54 HD3 -0.41 0.06 -0.01 -0.04 1.68 1.28 1xt9B1 LYS 54 HE2 -0.06 0.03 0.01 -0.04 2.99 2.93 1xt9B1 LYS 54 HE3 -0.11 0.03 0.01 -0.04 2.99 2.88 1xt9B1 THR 55 H 0.01 0.06 0.16 -0.55 8.28 7.96 1xt9B1 THR 55 HA 0.06 0.25 0.77 -0.75 4.39 4.71 1xt9B1 THR 55 HB 0.02 0.17 0.04 -0.04 4.32 4.51 1xt9B1 THR 55 HG23 0.01 0.01 -0.11 -0.04 1.22 1.10 1xt9B1 ALA 56 H 0.04 0.57 0.11 -0.55 8.40 8.57 1xt9B1 ALA 56 HA 0.08 0.04 0.30 -0.75 4.34 4.00 1xt9B1 ALA 56 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.35 1xt9B1 ALA 57 H 0.02 0.36 -0.11 -0.55 8.40 8.13 1xt9B1 ALA 57 HA 0.02 0.12 0.42 -0.75 4.34 4.14 1xt9B1 ALA 57 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1xt9B1 ASP 58 H -0.02 0.01 -0.18 -0.55 8.40 7.67 1xt9B1 ASP 58 HA -0.09 0.06 0.36 -0.75 4.63 4.20 1xt9B1 ASP 58 HB2 -0.17 0.12 0.11 -0.04 2.71 2.72 1xt9B1 ASP 58 HB3 -0.33 0.04 0.03 -0.04 2.70 2.39 1xt9B1 TYR 59 H 0.10 0.26 -0.59 -0.55 8.29 7.51 1xt9B1 TYR 59 HA 0.08 0.16 0.67 -0.75 4.56 4.72 1xt9B1 TYR 59 HB2 0.03 0.02 -0.02 -0.04 3.06 3.05 1xt9B1 TYR 59 HB3 0.18 -0.03 0.03 -0.04 2.98 3.12 1xt9B1 TYR 59 HD2 0.06 0.12 -0.13 -0.04 7.15 7.16 1xt9B1 TYR 59 HE2 0.03 0.05 -0.05 -0.04 6.85 6.85 1xt9B1 LYS 60 H 0.07 0.58 -0.39 -0.55 8.42 8.12 1xt9B1 LYS 60 HA 0.06 0.04 0.33 -0.75 4.32 4.00 1xt9B1 LYS 60 HB2 0.15 0.17 -0.18 -0.04 1.87 1.97 1xt9B1 LYS 60 HB3 0.10 -0.08 0.19 -0.04 1.79 1.96 1xt9B1 LYS 60 HG2 0.04 -0.05 0.01 -0.04 1.46 1.42 1xt9B1 LYS 60 HG3 0.04 0.10 -0.12 -0.04 1.46 1.44 1xt9B1 LYS 60 HD2 0.05 0.03 -0.11 -0.04 1.69 1.62 1xt9B1 LYS 60 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 1xt9B1 LYS 60 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1xt9B1 LYS 60 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.92 1xt9B1 ILE 61 H 0.06 0.41 -0.19 -0.55 8.25 7.98 1xt9B1 ILE 61 HA -0.13 0.02 0.35 -0.75 4.18 3.67 1xt9B1 ILE 61 HB -0.06 -0.07 -0.11 -0.04 1.89 1.61 1xt9B1 ILE 61 HG12 0.02 0.12 -0.03 -0.04 1.49 1.57 1xt9B1 ILE 61 HG13 -0.08 -0.10 -0.06 -0.04 1.21 0.93 1xt9B1 ILE 61 HG23 -0.23 0.01 -0.10 -0.04 0.93 0.57 1xt9B1 ILE 61 HD13 -0.54 0.01 -0.13 -0.04 0.88 0.17 1xt9B1 LEU 62 H -0.05 0.12 0.16 -0.55 8.37 8.05 1xt9B1 LEU 62 HA -0.00 0.16 0.75 -0.75 4.35 4.51 1xt9B1 LEU 62 HB2 0.04 -0.01 -0.03 -0.04 1.64 1.60 1xt9B1 LEU 62 HB3 0.02 -0.04 0.12 -0.04 1.64 1.69 1xt9B1 LEU 62 HG 0.06 0.24 -0.29 -0.04 1.64 1.60 1xt9B1 LEU 62 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 1xt9B1 LEU 62 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 1xt9B1 GLY 63 H -0.00 0.12 0.15 -0.55 8.43 8.15 1xt9B1 GLY 63 HA2 -0.02 0.08 0.52 -0.51 4.01 4.08 1xt9B1 GLY 63 HA3 -0.01 0.01 0.41 -0.51 4.01 3.92 1xt9B1 GLY 64 H -0.02 0.70 0.46 -0.55 8.43 9.02 1xt9B1 GLY 64 HA2 -0.01 0.00 0.38 -0.51 4.01 3.87 1xt9B1 GLY 64 HA3 0.00 0.08 0.54 -0.51 4.01 4.12 1xt9B1 SER 65 H -0.03 0.48 -0.18 -0.55 8.46 8.19 1xt9B1 SER 65 HA 0.06 0.05 0.48 -0.75 4.49 4.32 1xt9B1 SER 65 HB2 -0.16 0.08 0.16 -0.04 3.95 3.99 1xt9B1 SER 65 HB3 -0.36 0.00 -0.03 -0.04 3.93 3.50 1xt9B1 VAL 66 H 0.12 0.14 0.19 -0.55 8.24 8.14 1xt9B1 VAL 66 HA -0.09 0.24 1.13 -0.75 4.13 4.66 1xt9B1 VAL 66 HB -0.00 -0.06 0.21 -0.04 2.12 2.22 1xt9B1 VAL 66 HG13 -0.28 -0.01 -0.20 -0.04 0.97 0.44 1xt9B1 VAL 66 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.89 1xt9B1 LEU 67 H -0.14 0.75 0.35 -0.55 8.37 8.78 1xt9B1 LEU 67 HA 0.04 0.16 0.83 -0.75 4.35 4.63 1xt9B1 LEU 67 HB2 -0.11 -0.02 0.04 -0.04 1.64 1.51 1xt9B1 LEU 67 HB3 -0.07 -0.01 -0.01 -0.04 1.64 1.50 1xt9B1 LEU 67 HG -0.22 0.05 -0.11 -0.04 1.64 1.32 1xt9B1 LEU 67 HD13 -0.15 -0.02 -0.16 -0.04 0.93 0.56 1xt9B1 LEU 67 HD23 -0.47 -0.01 -0.21 -0.04 0.89 0.15 1xt9B1 HIS 68 H 0.10 0.62 0.39 -0.55 8.41 8.98 1xt9B1 HIS 68 HA 0.01 0.22 1.10 -0.75 4.63 5.21 1xt9B1 HIS 68 HB2 0.02 -0.07 0.11 -0.04 3.26 3.28 1xt9B1 HIS 68 HB3 0.01 0.05 -0.03 -0.04 3.20 3.19 1xt9B1 HIS 68 HD2 0.01 0.07 -0.10 -0.04 6.97 6.91 1xt9B1 HIS 68 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.70 1xt9B1 LEU 69 H 0.06 0.75 0.26 -0.55 8.37 8.89 1xt9B1 LEU 69 HA 0.02 0.34 1.12 -0.75 4.35 5.08 1xt9B1 LEU 69 HB2 -0.00 -0.03 -0.12 -0.04 1.64 1.45 1xt9B1 LEU 69 HB3 0.01 -0.05 -0.04 -0.04 1.64 1.52 1xt9B1 LEU 69 HG 0.01 -0.05 -0.40 -0.04 1.64 1.16 1xt9B1 LEU 69 HD13 -0.00 0.10 -0.04 -0.04 0.93 0.95 1xt9B1 LEU 69 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.69 1xt9B1 VAL 70 H 0.02 0.71 0.32 -0.55 8.24 8.74 1xt9B1 VAL 70 HA 0.01 0.03 0.83 -0.75 4.13 4.25 1xt9B1 VAL 70 HB 0.01 -0.00 0.02 -0.04 2.12 2.11 1xt9B1 VAL 70 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 1xt9B1 VAL 70 HG23 0.00 -0.00 -0.14 -0.04 0.95 0.77 1xt9B1 LEU 71 H 0.01 0.07 0.12 -0.55 8.37 8.02 1xt9B1 LEU 71 HA 0.00 0.23 0.79 -0.75 4.35 4.62 1xt9B1 LEU 71 HB2 0.00 -0.03 0.08 -0.04 1.64 1.65 1xt9B1 LEU 71 HB3 0.00 0.07 0.11 -0.04 1.64 1.79 1xt9B1 LEU 71 HG 0.01 -0.11 -0.01 -0.04 1.64 1.48 1xt9B1 LEU 71 HD13 0.00 0.00 -0.00 -0.04 0.93 0.89 1xt9B1 LEU 71 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 1xt9B1 ALA 72 H 0.00 0.54 0.22 -0.55 8.40 8.62 1xt9B1 ALA 72 HA 0.00 -0.04 0.30 -0.75 4.34 3.84 1xt9B1 ALA 72 HB3 0.00 0.00 0.08 -0.04 1.41 1.46 1xt9B1 LEU 73 H 0.00 0.11 0.18 -0.55 8.37 8.11 1xt9B1 LEU 73 HA 0.00 0.15 0.90 -0.75 4.35 4.65 1xt9B1 LEU 73 HB2 0.00 -0.05 0.10 -0.04 1.64 1.65 1xt9B1 LEU 73 HB3 0.00 0.00 0.00 -0.04 1.64 1.60 1xt9B1 LEU 73 HG 0.00 0.25 -0.08 -0.04 1.64 1.77 1xt9B1 LEU 73 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 1xt9B1 LEU 73 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 1xt9B1 ARG 74 H 0.00 0.29 0.22 -0.55 8.46 8.42 1xt9B1 ARG 74 HA 0.00 0.14 0.59 -0.75 4.34 4.32 1xt9B1 ARG 74 HB2 0.00 -0.05 0.12 -0.04 1.90 1.93 1xt9B1 ARG 74 HB3 0.00 0.11 -0.18 -0.04 1.80 1.69 1xt9B1 ARG 74 HG2 0.00 0.02 -0.17 -0.04 1.67 1.48 1xt9B1 ARG 74 HG3 0.00 -0.01 -0.22 -0.04 1.67 1.39 1xt9B1 ARG 74 HD2 0.00 0.00 -0.07 -0.04 3.22 3.11 1xt9B1 ARG 74 HD3 0.00 0.02 -0.10 -0.04 3.22 3.10 1xt9B1 GLY 75 H 0.00 0.34 0.20 -0.55 8.43 8.43 1xt9B1 GLY 75 HA2 0.00 0.04 0.36 -0.51 4.01 3.91 1xt9B1 GLY 75 HA3 0.00 0.10 0.41 -0.51 4.01 4.01 1xt9B1 GLY 76 H 0.00 0.14 0.06 -0.55 8.43 8.08 1xt9B1 GLY 76 HA2 0.00 0.26 0.72 -0.51 4.01 4.48 1xt9B1 GLY 76 HA3 0.00 0.06 0.18 -0.51 4.01 3.74