============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 2 0.840 -9.634 1.233 -8.874 -99.200 -91.000 HIS 19 0.900 -19.971 -1.151 -3.910 -99.200 -91.000 HIS 23 0.900 -20.552 -4.476 0.435 -99.200 -91.000 TYR 29 0.840 -31.074 7.056 4.716 -99.200 -91.000 HIS 30 0.900 -29.022 0.828 10.451 -99.200 -91.000 TYR 33 0.840 -41.821 -2.141 10.803 -99.200 -91.000 PHE 36 1.000 -30.317 -5.439 3.327 -99.200 -91.000 PHE 38 1.000 -32.493 -0.505 2.649 -99.200 -91.000 HIS 47 0.900 -37.456 -3.336 3.742 -99.200 -91.000 HIS 53 0.900 -41.286 -5.189 7.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bboA11 LYS 1 HA -0.08 -0.06 0.18 -0.75 4.32 3.60 1bboA11 LYS 1 HB2 -0.12 -0.00 0.17 -0.04 1.87 1.87 1bboA11 LYS 1 HB3 -0.07 -0.00 0.04 -0.04 1.79 1.72 1bboA11 LYS 1 HG2 -0.05 0.00 0.03 -0.04 1.46 1.40 1bboA11 LYS 1 HG3 -0.09 0.00 0.05 -0.04 1.46 1.37 1bboA11 LYS 1 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 1bboA11 LYS 1 HD3 -0.05 -0.00 0.03 -0.04 1.68 1.62 1bboA11 LYS 1 HE2 -0.03 -0.00 -0.00 -0.04 2.99 2.92 1bboA11 LYS 1 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 1bboA11 TYR 2 H 0.05 0.14 -0.00 -0.55 8.29 7.93 1bboA11 TYR 2 HA -0.01 0.16 0.61 -0.75 4.56 4.57 1bboA11 TYR 2 HB2 -0.01 -0.03 0.10 -0.04 3.06 3.08 1bboA11 TYR 2 HB3 -0.01 -0.05 0.06 -0.04 2.98 2.94 1bboA11 TYR 2 HD2 -0.00 -0.04 -0.03 -0.04 7.15 7.04 1bboA11 TYR 2 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.78 1bboA11 ILE 3 H -0.02 0.44 -0.52 -0.55 8.25 7.61 1bboA11 ILE 3 HA -0.02 0.33 0.94 -0.75 4.18 4.68 1bboA11 ILE 3 HB -0.01 -0.02 -0.11 -0.04 1.89 1.70 1bboA11 ILE 3 HG12 0.02 0.03 -0.24 -0.04 1.49 1.27 1bboA11 ILE 3 HG13 0.02 -0.16 -0.38 -0.04 1.21 0.64 1bboA11 ILE 3 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.61 1bboA11 ILE 3 HD13 0.01 0.01 -0.11 -0.04 0.88 0.75 1bboA11 CYS 4 H -0.10 0.35 0.10 -0.55 8.50 8.30 1bboA11 CYS 4 HA -0.03 0.13 0.56 -0.75 4.58 4.48 1bboA11 CYS 4 HB2 -0.33 0.14 0.14 -0.04 2.97 2.88 1bboA11 CYS 4 HB3 -0.05 -0.43 0.33 -0.04 2.97 2.77 1bboA11 GLU 5 H -0.02 0.27 0.24 -0.55 8.60 8.55 1bboA11 GLU 5 HA -0.01 0.10 0.25 -0.75 4.29 3.88 1bboA11 GLU 5 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.03 1bboA11 GLU 5 HB3 -0.02 0.03 0.09 -0.04 1.99 2.05 1bboA11 GLU 5 HG2 -0.02 0.04 0.04 -0.04 2.34 2.36 1bboA11 GLU 5 HG3 -0.02 0.01 0.15 -0.04 2.34 2.44 1bboA11 GLU 6 H -0.01 -0.17 -0.74 -0.55 8.60 7.13 1bboA11 GLU 6 HA -0.01 0.21 0.67 -0.75 4.29 4.41 1bboA11 GLU 6 HB2 -0.10 -0.01 0.03 -0.04 2.09 1.96 1bboA11 GLU 6 HB3 -0.05 -0.17 0.11 -0.04 1.99 1.84 1bboA11 GLU 6 HG2 -0.03 0.03 0.01 -0.04 2.34 2.30 1bboA11 GLU 6 HG3 -0.11 0.02 -0.01 -0.04 2.34 2.19 1bboA11 CYS 7 H 0.11 -0.05 0.04 -0.55 8.50 8.05 1bboA11 CYS 7 HA 0.10 0.13 0.47 -0.75 4.58 4.53 1bboA11 CYS 7 HB2 0.16 -0.28 0.22 -0.04 2.97 3.03 1bboA11 CYS 7 HB3 0.16 0.05 0.03 -0.04 2.97 3.17 1bboA11 GLY 8 H 0.03 -0.08 0.13 -0.55 8.43 7.95 1bboA11 GLY 8 HA2 0.00 0.13 0.15 -0.51 4.01 3.78 1bboA11 GLY 8 HA3 0.02 0.21 0.77 -0.51 4.01 4.50 1bboA11 ILE 9 H -0.02 -0.15 0.13 -0.55 8.25 7.66 1bboA11 ILE 9 HA 0.01 0.09 0.40 -0.75 4.18 3.92 1bboA11 ILE 9 HB 0.00 0.01 0.13 -0.04 1.89 1.99 1bboA11 ILE 9 HG12 0.02 0.01 -0.02 -0.04 1.49 1.46 1bboA11 ILE 9 HG13 0.00 0.00 0.04 -0.04 1.21 1.22 1bboA11 ILE 9 HG23 -0.53 -0.08 0.02 -0.04 0.93 0.31 1bboA11 ILE 9 HD13 0.10 0.02 0.03 -0.04 0.88 0.98 1bboA11 ARG 10 H 0.00 0.15 0.15 -0.55 8.46 8.21 1bboA11 ARG 10 HA 0.01 0.27 0.77 -0.75 4.34 4.63 1bboA11 ARG 10 HB2 0.01 0.12 -0.01 -0.04 1.90 1.97 1bboA11 ARG 10 HB3 0.01 -0.03 0.12 -0.04 1.80 1.87 1bboA11 ARG 10 HG2 0.01 -0.04 -0.08 -0.04 1.67 1.52 1bboA11 ARG 10 HG3 0.02 0.02 -0.04 -0.04 1.67 1.63 1bboA11 ARG 10 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.13 1bboA11 ARG 10 HD3 0.01 0.05 -0.06 -0.04 3.22 3.18 1bboA11 LYS 12 H 0.01 0.11 0.11 -0.55 8.42 8.09 1bboA11 LYS 12 HA 0.11 -0.05 0.26 -0.75 4.32 3.88 1bboA11 LYS 12 HB2 -0.02 -0.03 0.03 -0.04 1.87 1.82 1bboA11 LYS 12 HB3 0.02 -0.00 0.06 -0.04 1.79 1.82 1bboA11 LYS 12 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.45 1bboA11 LYS 12 HG3 0.01 0.02 -0.10 -0.04 1.46 1.35 1bboA11 LYS 12 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1bboA11 LYS 12 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1bboA11 LYS 12 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 1bboA11 LYS 12 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 1bboA11 LYS 13 H -0.10 0.15 0.14 -0.55 8.42 8.05 1bboA11 LYS 13 HA -0.32 0.26 0.83 -0.75 4.32 4.33 1bboA11 LYS 13 HB2 -0.10 -0.07 0.08 -0.04 1.87 1.74 1bboA11 LYS 13 HB3 -0.12 -0.02 0.05 -0.04 1.79 1.66 1bboA11 LYS 13 HG2 -0.09 0.08 -0.04 -0.04 1.46 1.37 1bboA11 LYS 13 HG3 -0.07 -0.04 0.00 -0.04 1.46 1.31 1bboA11 LYS 13 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.58 1bboA11 LYS 13 HD3 -0.04 0.05 0.00 -0.04 1.68 1.65 1bboA11 LYS 13 HE2 -0.04 -0.04 0.04 -0.04 2.99 2.91 1bboA11 LYS 13 HE3 -0.02 0.02 0.01 -0.04 2.99 2.95 1bboA11 PRO 14 HA -0.22 0.12 0.43 -0.51 4.44 4.26 1bboA11 PRO 14 HB2 -0.04 0.03 0.10 -0.04 2.28 2.34 1bboA11 PRO 14 HB3 0.01 0.12 0.11 -0.04 2.02 2.21 1bboA11 PRO 14 HG2 -0.09 0.01 0.16 -0.04 2.03 2.06 1bboA11 PRO 14 HG3 -0.11 0.14 0.12 -0.04 2.03 2.14 1bboA11 PRO 14 HD2 -0.21 0.08 0.25 -0.04 3.68 3.77 1bboA11 PRO 14 HD3 -0.51 0.30 0.26 -0.04 3.65 3.66 1bboA11 SER 15 H -0.07 0.21 0.05 -0.55 8.46 8.11 1bboA11 SER 15 HA -0.01 0.06 0.31 -0.75 4.49 4.10 1bboA11 SER 15 HB2 -0.01 0.07 0.01 -0.04 3.95 3.98 1bboA11 SER 15 HB3 -0.03 0.03 0.12 -0.04 3.93 4.01 1bboA11 MET 16 H -0.05 0.01 -0.64 -0.55 8.47 7.24 1bboA11 MET 16 HA 0.01 0.06 0.44 -0.75 4.52 4.28 1bboA11 MET 16 HB2 -0.03 0.07 0.05 -0.04 2.15 2.20 1bboA11 MET 16 HB3 0.01 0.02 -0.05 -0.04 2.03 1.97 1bboA11 MET 16 HG2 -0.02 -0.08 -0.04 -0.04 2.63 2.46 1bboA11 MET 16 HG3 -0.02 0.01 -0.00 -0.04 2.56 2.51 1bboA11 MET 16 HE3 0.01 0.01 -0.00 -0.04 2.10 2.07 1bboA11 LEU 17 H -0.01 0.41 0.10 -0.55 8.37 8.32 1bboA11 LEU 17 HA 0.09 -0.00 0.48 -0.75 4.35 4.16 1bboA11 LEU 17 HB2 0.08 0.14 0.15 -0.04 1.64 1.97 1bboA11 LEU 17 HB3 0.16 -0.08 0.16 -0.04 1.64 1.84 1bboA11 LEU 17 HG 0.18 -0.01 -0.14 -0.04 1.64 1.63 1bboA11 LEU 17 HD13 0.11 -0.04 -0.25 -0.04 0.93 0.71 1bboA11 LEU 17 HD23 -0.05 -0.02 -0.21 -0.04 0.89 0.56 1bboA11 LYS 18 H 0.06 0.56 0.00 -0.55 8.42 8.49 1bboA11 LYS 18 HA 0.08 0.01 0.26 -0.75 4.32 3.92 1bboA11 LYS 18 HB2 0.03 0.04 -0.15 -0.04 1.87 1.75 1bboA11 LYS 18 HB3 0.04 0.03 -0.11 -0.04 1.79 1.71 1bboA11 LYS 18 HG2 0.07 0.04 -0.03 -0.04 1.46 1.50 1bboA11 LYS 18 HG3 0.07 -0.07 -0.13 -0.04 1.46 1.28 1bboA11 LYS 18 HD2 0.04 0.01 -0.05 -0.04 1.69 1.65 1bboA11 LYS 18 HD3 0.01 -0.09 -0.18 -0.04 1.68 1.38 1bboA11 LYS 18 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 1bboA11 LYS 18 HE3 0.04 0.03 -0.05 -0.04 2.99 2.97 1bboA11 LYS 19 H 0.05 0.41 -0.51 -0.55 8.42 7.82 1bboA11 LYS 19 HA 0.03 0.02 0.46 -0.75 4.32 4.07 1bboA11 LYS 19 HB2 0.03 0.21 0.17 -0.04 1.87 2.25 1bboA11 LYS 19 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.71 1bboA11 LYS 19 HG2 0.01 -0.03 0.04 -0.04 1.46 1.45 1bboA11 LYS 19 HG3 0.02 -0.02 0.03 -0.04 1.46 1.45 1bboA11 LYS 19 HD2 0.01 0.03 0.01 -0.04 1.69 1.71 1bboA11 LYS 19 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1bboA11 LYS 19 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1bboA11 LYS 19 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1bboA11 HIS 20 H 0.13 0.41 -0.10 -0.55 8.41 8.31 1bboA11 HIS 20 HA -0.02 -0.02 0.42 -0.75 4.63 4.26 1bboA11 HIS 20 HB2 0.02 0.07 0.20 -0.04 3.26 3.51 1bboA11 HIS 20 HB3 0.05 0.04 0.26 -0.04 3.20 3.50 1bboA11 HIS 20 HD2 0.17 0.04 -0.52 -0.04 6.97 6.61 1bboA11 HIS 20 HE1 0.06 -0.02 0.03 -0.04 7.75 7.78 1bboA11 ILE 21 H 0.21 0.66 -0.11 -0.55 8.25 8.45 1bboA11 ILE 21 HA 0.37 -0.01 0.39 -0.75 4.18 4.18 1bboA11 ILE 21 HB 0.14 -0.01 0.00 -0.04 1.89 1.98 1bboA11 ILE 21 HG12 0.08 0.02 -0.02 -0.04 1.49 1.52 1bboA11 ILE 21 HG13 0.12 -0.00 0.07 -0.04 1.21 1.36 1bboA11 ILE 21 HG23 0.08 0.05 -0.13 -0.04 0.93 0.89 1bboA11 ILE 21 HD13 0.12 -0.02 -0.01 -0.04 0.88 0.93 1bboA11 ARG 22 H 0.06 0.36 -0.52 -0.55 8.46 7.81 1bboA11 ARG 22 HA 0.03 0.03 0.51 -0.75 4.34 4.16 1bboA11 ARG 22 HB2 0.01 0.18 0.21 -0.04 1.90 2.26 1bboA11 ARG 22 HB3 0.00 -0.09 0.09 -0.04 1.80 1.77 1bboA11 ARG 22 HG2 0.02 -0.06 0.04 -0.04 1.67 1.64 1bboA11 ARG 22 HG3 0.04 0.10 0.05 -0.04 1.67 1.81 1bboA11 ARG 22 HD2 0.03 -0.01 -0.09 -0.04 3.22 3.11 1bboA11 ARG 22 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1bboA11 THR 23 H -0.08 0.47 -0.40 -0.55 8.28 7.73 1bboA11 THR 23 HA -0.11 0.03 0.51 -0.75 4.39 4.06 1bboA11 THR 23 HB -0.45 0.04 0.06 -0.04 4.32 3.93 1bboA11 THR 23 HG23 -0.16 -0.03 0.06 -0.04 1.22 1.04 1bboA11 HIS 24 H -0.01 0.33 -0.63 -0.55 8.41 7.56 1bboA11 HIS 24 HA -0.07 0.12 0.62 -0.75 4.63 4.55 1bboA11 HIS 24 HB2 0.01 0.21 0.11 -0.04 3.26 3.55 1bboA11 HIS 24 HB3 -0.00 -0.02 0.13 -0.04 3.20 3.26 1bboA11 HIS 24 HD2 0.13 0.00 0.00 -0.04 6.97 7.06 1bboA11 HIS 24 HE1 0.06 -0.02 -0.01 -0.04 7.75 7.74 1bboA11 THR 25 H -0.01 0.21 -0.55 -0.55 8.28 7.39 1bboA11 THR 25 HA 0.02 0.15 0.62 -0.75 4.39 4.42 1bboA11 THR 25 HB 0.00 -0.02 0.13 -0.04 4.32 4.39 1bboA11 THR 25 HG23 0.02 0.00 0.02 -0.04 1.22 1.22 1bboA11 ASP 26 H -0.02 0.10 0.09 -0.55 8.40 8.03 1bboA11 ASP 26 HA -0.03 0.19 0.45 -0.75 4.63 4.48 1bboA11 ASP 26 HB2 -0.00 -0.05 -0.07 -0.04 2.71 2.55 1bboA11 ASP 26 HB3 0.01 -0.00 0.17 -0.04 2.70 2.84 1bboA11 VAL 27 H -0.04 0.14 0.01 -0.55 8.24 7.79 1bboA11 VAL 27 HA -0.01 0.19 0.68 -0.75 4.13 4.23 1bboA11 VAL 27 HB -0.02 -0.02 0.10 -0.04 2.12 2.14 1bboA11 VAL 27 HG13 -0.05 -0.01 0.05 -0.04 0.97 0.92 1bboA11 VAL 27 HG23 -0.02 -0.00 0.13 -0.04 0.95 1.01 1bboA11 ARG 28 H -0.04 0.29 -0.79 -0.55 8.46 7.36 1bboA11 ARG 28 HA -0.06 0.20 0.76 -0.75 4.34 4.48 1bboA11 ARG 28 HB2 -0.31 0.02 -0.13 -0.04 1.90 1.44 1bboA11 ARG 28 HB3 -0.32 -0.06 -0.27 -0.04 1.80 1.10 1bboA11 ARG 28 HG2 -0.16 -0.22 -0.58 -0.04 1.67 0.67 1bboA11 ARG 28 HG3 -0.14 0.01 -0.59 -0.04 1.67 0.91 1bboA11 ARG 28 HD2 -0.42 0.04 -0.24 -0.04 3.22 2.56 1bboA11 ARG 28 HD3 -0.25 0.16 -0.11 -0.04 3.22 2.97 1bboA11 PRO 29 HA 0.10 0.09 0.32 -0.51 4.44 4.44 1bboA11 PRO 29 HB2 -0.42 0.00 -0.06 -0.04 2.28 1.76 1bboA11 PRO 29 HB3 -0.12 0.02 0.09 -0.04 2.02 1.97 1bboA11 PRO 29 HG2 -0.24 0.02 0.01 -0.04 2.03 1.78 1bboA11 PRO 29 HG3 -0.10 0.02 0.00 -0.04 2.03 1.92 1bboA11 PRO 29 HD2 -0.08 0.15 0.16 -0.04 3.68 3.87 1bboA11 PRO 29 HD3 -0.06 0.14 -0.45 -0.04 3.65 3.24 1bboA11 TYR 30 H -0.08 0.24 -0.74 -0.55 8.29 7.16 1bboA11 TYR 30 HA 0.09 0.17 0.60 -0.75 4.56 4.66 1bboA11 TYR 30 HB2 0.13 0.02 0.08 -0.04 3.06 3.24 1bboA11 TYR 30 HB3 0.19 -0.03 0.02 -0.04 2.98 3.12 1bboA11 TYR 30 HD2 0.05 0.10 -0.38 -0.04 7.15 6.88 1bboA11 TYR 30 HE2 0.02 0.12 -0.14 -0.04 6.85 6.80 1bboA11 HIS 31 H 0.24 0.40 -0.20 -0.55 8.41 8.31 1bboA11 HIS 31 HA 0.01 0.05 0.51 -0.75 4.63 4.45 1bboA11 HIS 31 HB2 0.01 -0.03 0.01 -0.04 3.26 3.22 1bboA11 HIS 31 HB3 0.01 0.12 -0.15 -0.04 3.20 3.14 1bboA11 HIS 31 HD2 -0.05 -0.02 -0.11 -0.04 6.97 6.74 1bboA11 HIS 31 HE1 -0.08 -0.05 -0.05 -0.04 7.75 7.53 1bboA11 CYS 32 H 0.16 0.42 0.04 -0.55 8.50 8.57 1bboA11 CYS 32 HA 0.33 -0.02 0.35 -0.75 4.58 4.49 1bboA11 CYS 32 HB2 0.38 0.05 0.08 -0.04 2.97 3.44 1bboA11 CYS 32 HB3 0.24 0.04 -0.03 -0.04 2.97 3.18 1bboA11 THR 33 H 0.27 0.09 0.17 -0.55 8.28 8.26 1bboA11 THR 33 HA 0.00 0.11 0.36 -0.75 4.39 4.11 1bboA11 THR 33 HB -0.19 -0.03 0.08 -0.04 4.32 4.14 1bboA11 THR 33 HG23 -0.24 -0.01 0.03 -0.04 1.22 0.97 1bboA11 TYR 34 H 0.45 -0.12 -0.44 -0.55 8.29 7.63 1bboA11 TYR 34 HA -0.03 0.17 0.80 -0.75 4.56 4.74 1bboA11 TYR 34 HB2 -0.34 -0.20 0.18 -0.04 3.06 2.65 1bboA11 TYR 34 HB3 -0.37 0.00 0.04 -0.04 2.98 2.61 1bboA11 TYR 34 HD2 0.04 -0.08 0.03 -0.04 7.15 7.11 1bboA11 TYR 34 HE2 0.08 -0.06 0.02 -0.04 6.85 6.85 1bboA11 CYS 35 H 0.30 -0.03 0.05 -0.55 8.50 8.26 1bboA11 CYS 35 HA 0.11 0.08 0.37 -0.75 4.58 4.39 1bboA11 CYS 35 HB2 0.20 0.02 0.08 -0.04 2.97 3.23 1bboA11 CYS 35 HB3 0.15 -0.11 0.23 -0.04 2.97 3.20 1bboA11 ASN 36 H 0.12 0.04 0.18 -0.55 8.53 8.32 1bboA11 ASN 36 HA 0.09 0.32 0.77 -0.75 4.76 5.19 1bboA11 ASN 36 HB2 0.06 0.06 0.01 -0.04 2.88 2.96 1bboA11 ASN 36 HB3 0.08 -0.06 0.06 -0.04 2.79 2.83 1bboA11 ASN 36 HD21 0.03 0.01 0.02 -0.04 7.03 7.04 1bboA11 ASN 36 HD22 0.05 -0.03 -0.01 -0.04 7.74 7.71 1bboA11 PHE 37 H 0.16 -0.09 0.03 -0.55 8.34 7.89 1bboA11 PHE 37 HA -0.19 0.10 0.58 -0.75 4.62 4.36 1bboA11 PHE 37 HB2 -0.11 -0.07 0.14 -0.04 3.15 3.07 1bboA11 PHE 37 HB3 -0.29 -0.01 0.06 -0.04 3.06 2.78 1bboA11 PHE 37 HD2 -0.28 -0.03 -0.06 -0.04 7.28 6.87 1bboA11 PHE 37 HE2 -0.03 -0.03 -0.01 -0.04 7.38 7.28 1bboA11 PHE 37 HZ -0.04 -0.02 0.01 -0.04 7.32 7.22 1bboA11 SER 38 H -0.92 0.16 0.22 -0.55 8.46 7.36 1bboA11 SER 38 HA -0.55 0.31 0.96 -0.75 4.49 4.45 1bboA11 SER 38 HB2 -0.87 0.01 -0.18 -0.04 3.95 2.87 1bboA11 SER 38 HB3 -0.69 -0.06 -0.07 -0.04 3.93 3.06 1bboA11 PHE 39 H -0.05 0.45 0.13 -0.55 8.34 8.31 1bboA11 PHE 39 HA -0.16 0.21 0.87 -0.75 4.62 4.78 1bboA11 PHE 39 HB2 -0.03 0.10 0.03 -0.04 3.15 3.21 1bboA11 PHE 39 HB3 -0.06 -0.17 0.13 -0.04 3.06 2.93 1bboA11 PHE 39 HD2 0.02 0.10 -0.03 -0.04 7.28 7.33 1bboA11 PHE 39 HE2 0.14 0.02 -0.11 -0.04 7.38 7.40 1bboA11 PHE 39 HZ -0.05 -0.01 -0.13 -0.04 7.32 7.09 1bboA11 LYS 40 H 0.08 0.14 0.19 -0.55 8.42 8.27 1bboA11 LYS 40 HA 0.10 0.23 0.80 -0.75 4.32 4.69 1bboA11 LYS 40 HB2 -0.05 0.09 0.09 -0.04 1.87 1.97 1bboA11 LYS 40 HB3 0.00 -0.07 0.12 -0.04 1.79 1.80 1bboA11 LYS 40 HG2 -0.02 0.00 0.05 -0.04 1.46 1.45 1bboA11 LYS 40 HG3 0.04 -0.07 -0.01 -0.04 1.46 1.37 1bboA11 LYS 40 HD2 0.06 -0.07 0.28 -0.04 1.69 1.92 1bboA11 LYS 40 HD3 -0.01 0.27 0.22 -0.04 1.68 2.12 1bboA11 LYS 40 HE2 0.00 -0.00 0.10 -0.04 2.99 3.05 1bboA11 LYS 40 HE3 -0.02 0.01 0.07 -0.04 2.99 3.01 1bboA11 THR 41 H 0.09 0.02 -0.01 -0.55 8.28 7.83 1bboA11 THR 41 HA 0.02 0.29 0.87 -0.75 4.39 4.82 1bboA11 THR 41 HB -0.07 0.03 0.12 -0.04 4.32 4.36 1bboA11 THR 41 HG23 0.01 0.07 -0.19 -0.04 1.22 1.07 1bboA11 LYS 42 H -0.39 0.25 0.13 -0.55 8.42 7.85 1bboA11 LYS 42 HA -0.90 0.14 0.41 -0.75 4.32 3.22 1bboA11 LYS 42 HB2 -0.31 0.05 0.10 -0.04 1.87 1.67 1bboA11 LYS 42 HB3 -0.19 0.02 0.01 -0.04 1.79 1.59 1bboA11 LYS 42 HG2 -0.19 -0.04 0.15 -0.04 1.46 1.33 1bboA11 LYS 42 HG3 -0.07 0.06 0.03 -0.04 1.46 1.44 1bboA11 LYS 42 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 1bboA11 LYS 42 HD3 -0.08 -0.02 -0.05 -0.04 1.68 1.49 1bboA11 LYS 42 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.96 1bboA11 LYS 42 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 1bboA11 GLY 43 H -0.21 -0.01 -0.43 -0.55 8.43 7.23 1bboA11 GLY 43 HA2 -0.13 0.15 0.38 -0.51 4.01 3.91 1bboA11 GLY 43 HA3 -0.11 0.04 0.29 -0.51 4.01 3.72 1bboA11 ASN 44 H -0.14 0.10 -0.01 -0.55 8.53 7.93 1bboA11 ASN 44 HA -0.18 0.07 0.32 -0.75 4.76 4.22 1bboA11 ASN 44 HB2 -0.11 -0.06 0.10 -0.04 2.88 2.76 1bboA11 ASN 44 HB3 -0.30 0.10 -0.05 -0.04 2.79 2.50 1bboA11 ASN 44 HD21 0.12 -0.05 0.07 -0.04 7.03 7.12 1bboA11 ASN 44 HD22 0.06 0.05 0.04 -0.04 7.74 7.84 1bboA11 LEU 45 H -0.45 0.16 -0.57 -0.55 8.37 6.95 1bboA11 LEU 45 HA -0.92 0.06 0.31 -0.75 4.35 3.04 1bboA11 LEU 45 HB2 -0.14 0.03 0.03 -0.04 1.64 1.52 1bboA11 LEU 45 HB3 -0.29 0.07 0.07 -0.04 1.64 1.45 1bboA11 LEU 45 HG 0.15 0.00 -0.10 -0.04 1.64 1.64 1bboA11 LEU 45 HD13 -0.00 0.01 -0.29 -0.04 0.93 0.60 1bboA11 LEU 45 HD23 0.22 0.00 -0.08 -0.04 0.89 0.99 1bboA11 THR 46 H -0.21 0.57 -0.10 -0.55 8.28 7.99 1bboA11 THR 46 HA -0.07 0.03 0.43 -0.75 4.39 4.02 1bboA11 THR 46 HB -0.10 0.05 0.15 -0.04 4.32 4.37 1bboA11 THR 46 HG23 -0.05 -0.02 0.03 -0.04 1.22 1.14 1bboA11 LYS 47 H -0.17 0.40 -0.34 -0.55 8.42 7.75 1bboA11 LYS 47 HA -0.07 0.02 0.49 -0.75 4.32 4.01 1bboA11 LYS 47 HB2 -0.12 0.17 0.14 -0.04 1.87 2.01 1bboA11 LYS 47 HB3 -0.06 -0.04 0.05 -0.04 1.79 1.71 1bboA11 LYS 47 HG2 -0.06 -0.00 -0.00 -0.04 1.46 1.35 1bboA11 LYS 47 HG3 -0.10 0.06 -0.06 -0.04 1.46 1.33 1bboA11 LYS 47 HD2 -0.05 -0.03 -0.07 -0.04 1.69 1.51 1bboA11 LYS 47 HD3 -0.07 -0.06 -0.06 -0.04 1.68 1.46 1bboA11 LYS 47 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1bboA11 LYS 47 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.93 1bboA11 HIS 48 H -0.13 0.47 -0.27 -0.55 8.41 7.94 1bboA11 HIS 48 HA -0.06 0.04 0.60 -0.75 4.63 4.46 1bboA11 HIS 48 HB2 -0.05 -0.04 0.04 -0.04 3.26 3.18 1bboA11 HIS 48 HB3 -0.10 0.15 0.12 -0.04 3.20 3.32 1bboA11 HIS 48 HD2 0.24 0.01 -0.10 -0.04 6.97 7.07 1bboA11 HIS 48 HE1 0.09 -0.02 0.04 -0.04 7.75 7.81 1bboA11 MET 49 H -0.06 0.30 -0.20 -0.55 8.47 7.95 1bboA11 MET 49 HA -0.18 0.06 0.66 -0.75 4.52 4.30 1bboA11 MET 49 HB2 -0.02 0.02 0.12 -0.04 2.15 2.24 1bboA11 MET 49 HB3 -0.00 0.05 0.03 -0.04 2.03 2.07 1bboA11 MET 49 HG2 0.12 0.07 -0.06 -0.04 2.63 2.72 1bboA11 MET 49 HG3 0.11 -0.04 -0.03 -0.04 2.56 2.55 1bboA11 MET 49 HE3 0.34 -0.05 0.03 -0.04 2.10 2.38 1bboA11 LYS 50 H -0.09 0.35 -0.04 -0.55 8.42 8.09 1bboA11 LYS 50 HA -0.06 0.06 0.46 -0.75 4.32 4.02 1bboA11 LYS 50 HB2 -0.06 0.13 0.18 -0.04 1.87 2.08 1bboA11 LYS 50 HB3 -0.07 -0.08 0.15 -0.04 1.79 1.75 1bboA11 LYS 50 HG2 -0.05 0.02 -0.06 -0.04 1.46 1.33 1bboA11 LYS 50 HG3 -0.04 -0.03 0.02 -0.04 1.46 1.37 1bboA11 LYS 50 HD2 -0.05 -0.02 -0.09 -0.04 1.69 1.50 1bboA11 LYS 50 HD3 -0.04 -0.04 -0.04 -0.04 1.68 1.52 1bboA11 LYS 50 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.88 1bboA11 LYS 50 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.90 1bboA11 SER 51 H -0.11 0.19 -0.17 -0.55 8.46 7.83 1bboA11 SER 51 HA -0.08 -0.00 0.30 -0.75 4.49 3.95 1bboA11 SER 51 HB2 -0.09 0.08 0.13 -0.04 3.95 4.03 1bboA11 SER 51 HB3 -0.19 0.05 -0.04 -0.04 3.93 3.71 1bboA11 LYS 52 H -0.09 0.07 0.10 -0.55 8.42 7.96 1bboA11 LYS 52 HA -0.09 0.17 0.41 -0.75 4.32 4.06 1bboA11 LYS 52 HB2 -0.06 -0.04 0.09 -0.04 1.87 1.81 1bboA11 LYS 52 HB3 -0.06 0.02 0.20 -0.04 1.79 1.91 1bboA11 LYS 52 HG2 -0.04 -0.01 0.05 -0.04 1.46 1.42 1bboA11 LYS 52 HG3 -0.05 0.08 0.01 -0.04 1.46 1.45 1bboA11 LYS 52 HD2 -0.05 -0.06 0.09 -0.04 1.69 1.63 1bboA11 LYS 52 HD3 -0.04 -0.00 0.04 -0.04 1.68 1.64 1bboA11 LYS 52 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1bboA11 LYS 52 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1bboA11 ALA 53 H -0.23 0.06 -1.38 -0.55 8.40 6.31 1bboA11 ALA 53 HA -0.24 -0.01 0.28 -0.75 4.34 3.62 1bboA11 ALA 53 HB3 -0.76 0.03 0.08 -0.04 1.41 0.73 1bboA11 HIS 54 H -0.90 0.19 -0.05 -0.55 8.41 7.11 1bboA11 HIS 54 HA -0.23 0.15 0.69 -0.75 4.63 4.49 1bboA11 HIS 54 HB2 -1.00 -0.03 0.12 -0.04 3.26 2.31 1bboA11 HIS 54 HB3 -0.28 0.09 -0.02 -0.04 3.20 2.95 1bboA11 HIS 54 HD2 -0.61 0.01 0.13 -0.04 6.97 6.46 1bboA11 HIS 54 HE1 0.07 0.01 0.00 -0.04 7.75 7.78 1bboA11 SER 55 H -0.12 0.22 -0.18 -0.55 8.46 7.83 1bboA11 SER 55 HA 0.06 -0.04 0.40 -0.75 4.49 4.16 1bboA11 SER 55 HB2 0.03 0.02 0.15 -0.04 3.95 4.11 1bboA11 SER 55 HB3 0.06 0.04 0.13 -0.04 3.93 4.12 1bboA11 LYS 56 H 0.03 0.05 0.01 -0.55 8.42 7.96 1bboA11 LYS 56 HA -0.01 0.21 0.51 -0.75 4.32 4.28 1bboA11 LYS 56 HB2 0.03 -0.08 0.21 -0.04 1.87 1.99 1bboA11 LYS 56 HB3 0.01 0.05 0.14 -0.04 1.79 1.95 1bboA11 LYS 56 HG2 -0.01 0.08 0.02 -0.04 1.46 1.51 1bboA11 LYS 56 HG3 -0.01 -0.08 0.03 -0.04 1.46 1.37 1bboA11 LYS 56 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 1bboA11 LYS 56 HD3 0.01 0.00 0.03 -0.04 1.68 1.69 1bboA11 LYS 56 HE2 -0.00 0.03 0.01 -0.04 2.99 2.98 1bboA11 LYS 56 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1bboA11 LYS 57 H 0.03 0.08 0.03 -0.55 8.42 8.00 1bboA11 LYS 57 HA 0.02 0.14 0.22 -0.75 4.32 3.94 1bboA11 LYS 57 HB2 0.03 -0.01 0.08 -0.04 1.87 1.93 1bboA11 LYS 57 HB3 0.02 0.03 0.06 -0.04 1.79 1.87 1bboA11 LYS 57 HG2 0.02 -0.06 0.05 -0.04 1.46 1.43 1bboA11 LYS 57 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 1bboA11 LYS 57 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 1bboA11 LYS 57 HD3 0.01 0.03 0.01 -0.04 1.68 1.70 1bboA11 LYS 57 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1bboA11 LYS 57 HE3 0.01 0.01 -0.16 -0.04 2.99 2.81