============================================================================= 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 -10.209 0.882 -9.074 -99.200 -91.000 HIS 19 0.900 -19.885 -1.233 -3.348 -99.200 -91.000 HIS 23 0.900 -20.583 -4.630 0.778 -99.200 -91.000 TYR 29 0.840 -30.279 8.092 3.946 -99.200 -91.000 HIS 30 0.900 -29.835 2.643 10.387 -99.200 -91.000 TYR 33 0.840 -42.544 0.574 9.795 -99.200 -91.000 PHE 36 1.000 -30.665 -4.353 4.078 -99.200 -91.000 PHE 38 1.000 -32.602 0.403 2.680 -99.200 -91.000 HIS 47 0.900 -37.863 -1.924 3.372 -99.200 -91.000 HIS 53 0.900 -42.061 -3.103 6.920 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bboA58 LYS 1 HA -0.44 0.00 0.14 -0.75 4.32 3.27 1bboA58 LYS 1 HB2 -0.07 -0.04 0.07 -0.04 1.87 1.79 1bboA58 LYS 1 HB3 -0.02 0.00 0.07 -0.04 1.79 1.80 1bboA58 LYS 1 HG2 -0.02 0.01 0.02 -0.04 1.46 1.43 1bboA58 LYS 1 HG3 -0.08 0.02 0.04 -0.04 1.46 1.39 1bboA58 LYS 1 HD2 -0.07 0.00 0.01 -0.04 1.69 1.59 1bboA58 LYS 1 HD3 -0.03 0.00 -0.00 -0.04 1.68 1.61 1bboA58 LYS 1 HE2 -0.03 0.02 0.00 -0.04 2.99 2.93 1bboA58 LYS 1 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 1bboA58 TYR 2 H -0.02 0.13 -0.06 -0.55 8.29 7.79 1bboA58 TYR 2 HA -0.01 0.15 0.60 -0.75 4.56 4.55 1bboA58 TYR 2 HB2 -0.01 -0.03 0.10 -0.04 3.06 3.07 1bboA58 TYR 2 HB3 -0.01 -0.07 0.07 -0.04 2.98 2.92 1bboA58 TYR 2 HD2 0.00 -0.07 -0.12 -0.04 7.15 6.92 1bboA58 TYR 2 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.76 1bboA58 ILE 3 H -0.01 0.24 -0.10 -0.55 8.25 7.82 1bboA58 ILE 3 HA -0.00 0.47 0.88 -0.75 4.18 4.78 1bboA58 ILE 3 HB -0.01 -0.01 0.06 -0.04 1.89 1.89 1bboA58 ILE 3 HG12 0.02 0.08 -0.24 -0.04 1.49 1.31 1bboA58 ILE 3 HG13 -0.00 -0.19 -0.19 -0.04 1.21 0.78 1bboA58 ILE 3 HG23 -0.00 0.02 -0.20 -0.04 0.93 0.71 1bboA58 ILE 3 HD13 -0.00 0.02 -0.06 -0.04 0.88 0.80 1bboA58 CYS 4 H -0.08 0.40 0.00 -0.55 8.50 8.28 1bboA58 CYS 4 HA -0.00 0.05 0.39 -0.75 4.58 4.27 1bboA58 CYS 4 HB2 -0.17 0.14 0.13 -0.04 2.97 3.02 1bboA58 CYS 4 HB3 -0.09 -0.34 0.28 -0.04 2.97 2.77 1bboA58 GLU 5 H -0.01 0.15 0.24 -0.55 8.60 8.43 1bboA58 GLU 5 HA -0.01 0.13 0.30 -0.75 4.29 3.95 1bboA58 GLU 5 HB2 -0.02 -0.07 0.12 -0.04 2.09 2.07 1bboA58 GLU 5 HB3 -0.02 0.04 0.03 -0.04 1.99 2.00 1bboA58 GLU 5 HG2 -0.01 0.03 0.06 -0.04 2.34 2.37 1bboA58 GLU 5 HG3 -0.02 0.06 0.11 -0.04 2.34 2.46 1bboA58 GLU 6 H -0.02 -0.14 -0.55 -0.55 8.60 7.34 1bboA58 GLU 6 HA -0.01 0.21 0.64 -0.75 4.29 4.38 1bboA58 GLU 6 HB2 -0.17 -0.00 0.05 -0.04 2.09 1.93 1bboA58 GLU 6 HB3 -0.04 -0.19 0.12 -0.04 1.99 1.84 1bboA58 GLU 6 HG2 0.05 0.03 -0.14 -0.04 2.34 2.24 1bboA58 GLU 6 HG3 -0.03 0.04 0.01 -0.04 2.34 2.32 1bboA58 CYS 7 H 0.14 -0.06 0.03 -0.55 8.50 8.06 1bboA58 CYS 7 HA 0.10 0.17 0.54 -0.75 4.58 4.64 1bboA58 CYS 7 HB2 0.14 -0.27 0.15 -0.04 2.97 2.95 1bboA58 CYS 7 HB3 0.15 0.06 0.04 -0.04 2.97 3.18 1bboA58 GLY 8 H 0.02 -0.12 0.09 -0.55 8.43 7.88 1bboA58 GLY 8 HA2 -0.00 0.17 0.11 -0.51 4.01 3.77 1bboA58 GLY 8 HA3 0.01 0.21 0.74 -0.51 4.01 4.46 1bboA58 ILE 9 H -0.06 -0.13 0.07 -0.55 8.25 7.58 1bboA58 ILE 9 HA -0.03 0.06 0.36 -0.75 4.18 3.81 1bboA58 ILE 9 HB -0.25 -0.01 0.14 -0.04 1.89 1.73 1bboA58 ILE 9 HG12 -0.07 -0.01 -0.04 -0.04 1.49 1.34 1bboA58 ILE 9 HG13 -0.04 0.05 -0.01 -0.04 1.21 1.17 1bboA58 ILE 9 HG23 -0.58 -0.07 0.02 -0.04 0.93 0.26 1bboA58 ILE 9 HD13 0.10 0.01 0.02 -0.04 0.88 0.97 1bboA58 ARG 10 H -0.01 0.12 0.17 -0.55 8.46 8.20 1bboA58 ARG 10 HA 0.01 0.36 0.80 -0.75 4.34 4.76 1bboA58 ARG 10 HB2 0.01 0.12 0.06 -0.04 1.90 2.05 1bboA58 ARG 10 HB3 0.01 -0.04 0.15 -0.04 1.80 1.88 1bboA58 ARG 10 HG2 0.02 0.00 -0.01 -0.04 1.67 1.64 1bboA58 ARG 10 HG3 0.02 -0.08 -0.14 -0.04 1.67 1.44 1bboA58 ARG 10 HD2 0.05 0.04 0.01 -0.04 3.22 3.28 1bboA58 ARG 10 HD3 0.02 0.06 -0.02 -0.04 3.22 3.24 1bboA58 LYS 12 H -0.00 0.13 0.10 -0.55 8.42 8.10 1bboA58 LYS 12 HA 0.13 -0.02 0.19 -0.75 4.32 3.86 1bboA58 LYS 12 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.85 1bboA58 LYS 12 HB3 0.01 -0.00 0.07 -0.04 1.79 1.83 1bboA58 LYS 12 HG2 0.08 -0.00 0.02 -0.04 1.46 1.51 1bboA58 LYS 12 HG3 0.03 0.00 -0.08 -0.04 1.46 1.37 1bboA58 LYS 12 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 1bboA58 LYS 12 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 1bboA58 LYS 12 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1bboA58 LYS 12 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1bboA58 LYS 13 H -0.18 0.18 0.10 -0.55 8.42 7.97 1bboA58 LYS 13 HA -0.29 0.30 0.90 -0.75 4.32 4.48 1bboA58 LYS 13 HB2 -0.11 -0.04 0.16 -0.04 1.87 1.83 1bboA58 LYS 13 HB3 -0.12 -0.07 0.06 -0.04 1.79 1.62 1bboA58 LYS 13 HG2 -0.09 0.10 -0.03 -0.04 1.46 1.40 1bboA58 LYS 13 HG3 -0.08 -0.03 -0.10 -0.04 1.46 1.21 1bboA58 LYS 13 HD2 -0.04 0.05 0.00 -0.04 1.69 1.66 1bboA58 LYS 13 HD3 -0.05 -0.05 0.02 -0.04 1.68 1.56 1bboA58 LYS 13 HE2 -0.05 -0.06 0.02 -0.04 2.99 2.86 1bboA58 LYS 13 HE3 -0.04 0.05 0.01 -0.04 2.99 2.97 1bboA58 PRO 14 HA -0.26 0.09 0.41 -0.51 4.44 4.17 1bboA58 PRO 14 HB2 -0.01 0.05 -0.03 -0.04 2.28 2.25 1bboA58 PRO 14 HB3 0.12 0.11 0.10 -0.04 2.02 2.31 1bboA58 PRO 14 HG2 -0.05 0.04 0.11 -0.04 2.03 2.09 1bboA58 PRO 14 HG3 0.02 0.13 0.09 -0.04 2.03 2.23 1bboA58 PRO 14 HD2 -0.18 0.06 0.27 -0.04 3.68 3.79 1bboA58 PRO 14 HD3 -0.45 0.33 0.23 -0.04 3.65 3.72 1bboA58 SER 15 H -0.10 0.17 -0.14 -0.55 8.46 7.85 1bboA58 SER 15 HA -0.01 0.10 0.34 -0.75 4.49 4.16 1bboA58 SER 15 HB2 -0.02 0.07 -0.02 -0.04 3.95 3.94 1bboA58 SER 15 HB3 -0.03 0.05 0.09 -0.04 3.93 4.00 1bboA58 MET 16 H -0.07 0.06 -0.34 -0.55 8.47 7.57 1bboA58 MET 16 HA 0.01 0.09 0.42 -0.75 4.52 4.29 1bboA58 MET 16 HB2 -0.06 0.05 0.11 -0.04 2.15 2.21 1bboA58 MET 16 HB3 0.00 0.02 -0.06 -0.04 2.03 1.95 1bboA58 MET 16 HG2 0.00 0.03 0.01 -0.04 2.63 2.63 1bboA58 MET 16 HG3 -0.02 -0.06 -0.01 -0.04 2.56 2.42 1bboA58 MET 16 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 1bboA58 LEU 17 H -0.06 0.50 -0.05 -0.55 8.37 8.22 1bboA58 LEU 17 HA 0.08 0.00 0.42 -0.75 4.35 4.10 1bboA58 LEU 17 HB2 0.04 0.09 0.08 -0.04 1.64 1.81 1bboA58 LEU 17 HB3 0.14 -0.00 0.14 -0.04 1.64 1.87 1bboA58 LEU 17 HG 0.23 0.03 -0.08 -0.04 1.64 1.78 1bboA58 LEU 17 HD13 0.12 -0.03 -0.21 -0.04 0.93 0.77 1bboA58 LEU 17 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.66 1bboA58 LYS 18 H 0.05 0.59 0.07 -0.55 8.42 8.58 1bboA58 LYS 18 HA 0.08 -0.02 0.32 -0.75 4.32 3.94 1bboA58 LYS 18 HB2 0.03 0.10 0.10 -0.04 1.87 2.06 1bboA58 LYS 18 HB3 0.04 -0.03 -0.03 -0.04 1.79 1.72 1bboA58 LYS 18 HG2 0.09 -0.09 0.13 -0.04 1.46 1.55 1bboA58 LYS 18 HG3 0.04 -0.12 -0.17 -0.04 1.46 1.16 1bboA58 LYS 18 HD2 0.06 -0.01 0.02 -0.04 1.69 1.72 1bboA58 LYS 18 HD3 0.07 -0.00 0.00 -0.04 1.68 1.71 1bboA58 LYS 18 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 1bboA58 LYS 18 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.92 1bboA58 LYS 19 H 0.05 0.38 -0.49 -0.55 8.42 7.80 1bboA58 LYS 19 HA 0.03 0.03 0.49 -0.75 4.32 4.12 1bboA58 LYS 19 HB2 0.03 0.20 0.20 -0.04 1.87 2.26 1bboA58 LYS 19 HB3 0.03 -0.05 -0.01 -0.04 1.79 1.72 1bboA58 LYS 19 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 1bboA58 LYS 19 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 1bboA58 LYS 19 HD2 0.02 -0.09 -0.10 -0.04 1.69 1.48 1bboA58 LYS 19 HD3 0.01 0.23 0.09 -0.04 1.68 1.98 1bboA58 LYS 19 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1bboA58 LYS 19 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1bboA58 HIS 20 H 0.14 0.51 -0.02 -0.55 8.41 8.49 1bboA58 HIS 20 HA 0.01 -0.01 0.43 -0.75 4.63 4.30 1bboA58 HIS 20 HB2 0.03 0.03 0.16 -0.04 3.26 3.43 1bboA58 HIS 20 HB3 0.06 0.04 0.29 -0.04 3.20 3.54 1bboA58 HIS 20 HD2 0.03 0.02 0.03 -0.04 6.97 7.00 1bboA58 HIS 20 HE1 0.39 -0.08 0.00 -0.04 7.75 8.02 1bboA58 ILE 21 H 0.23 0.72 -0.03 -0.55 8.25 8.62 1bboA58 ILE 21 HA 0.38 -0.04 0.39 -0.75 4.18 4.16 1bboA58 ILE 21 HB 0.15 -0.02 0.02 -0.04 1.89 2.00 1bboA58 ILE 21 HG12 0.07 0.02 -0.01 -0.04 1.49 1.53 1bboA58 ILE 21 HG13 0.09 0.03 0.05 -0.04 1.21 1.34 1bboA58 ILE 21 HG23 0.08 0.06 -0.11 -0.04 0.93 0.92 1bboA58 ILE 21 HD13 0.12 -0.03 0.03 -0.04 0.88 0.96 1bboA58 ARG 22 H 0.07 0.36 -0.58 -0.55 8.46 7.76 1bboA58 ARG 22 HA 0.04 0.03 0.47 -0.75 4.34 4.12 1bboA58 ARG 22 HB2 0.02 0.19 0.22 -0.04 1.90 2.28 1bboA58 ARG 22 HB3 0.01 -0.10 0.09 -0.04 1.80 1.76 1bboA58 ARG 22 HG2 0.02 -0.06 0.04 -0.04 1.67 1.63 1bboA58 ARG 22 HG3 0.04 0.11 0.06 -0.04 1.67 1.85 1bboA58 ARG 22 HD2 0.02 0.01 -0.06 -0.04 3.22 3.16 1bboA58 ARG 22 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 1bboA58 THR 23 H -0.06 0.50 -0.36 -0.55 8.28 7.81 1bboA58 THR 23 HA -0.10 0.01 0.48 -0.75 4.39 4.02 1bboA58 THR 23 HB -0.45 0.02 0.07 -0.04 4.32 3.92 1bboA58 THR 23 HG23 -0.15 -0.03 0.04 -0.04 1.22 1.04 1bboA58 HIS 24 H 0.01 0.36 -0.45 -0.55 8.41 7.79 1bboA58 HIS 24 HA -0.07 0.06 0.45 -0.75 4.63 4.33 1bboA58 HIS 24 HB2 -0.01 0.21 0.12 -0.04 3.26 3.54 1bboA58 HIS 24 HB3 -0.01 -0.02 0.18 -0.04 3.20 3.31 1bboA58 HIS 24 HD2 0.06 0.06 0.05 -0.04 6.97 7.09 1bboA58 HIS 24 HE1 0.07 -0.01 -0.01 -0.04 7.75 7.75 1bboA58 THR 25 H -0.02 0.13 -1.20 -0.55 8.28 6.64 1bboA58 THR 25 HA 0.01 0.14 0.64 -0.75 4.39 4.42 1bboA58 THR 25 HB -0.01 -0.04 0.14 -0.04 4.32 4.38 1bboA58 THR 25 HG23 0.02 -0.04 0.03 -0.04 1.22 1.18 1bboA58 ASP 26 H -0.03 0.13 0.09 -0.55 8.40 8.04 1bboA58 ASP 26 HA -0.06 0.20 0.57 -0.75 4.63 4.59 1bboA58 ASP 26 HB2 -0.02 -0.03 0.01 -0.04 2.71 2.62 1bboA58 ASP 26 HB3 -0.02 0.01 0.17 -0.04 2.70 2.82 1bboA58 VAL 27 H -0.05 0.17 0.00 -0.55 8.24 7.81 1bboA58 VAL 27 HA -0.04 0.19 0.70 -0.75 4.13 4.22 1bboA58 VAL 27 HB -0.03 -0.02 0.09 -0.04 2.12 2.12 1bboA58 VAL 27 HG13 -0.05 -0.00 0.05 -0.04 0.97 0.92 1bboA58 VAL 27 HG23 -0.03 -0.00 0.12 -0.04 0.95 1.00 1bboA58 ARG 28 H -0.07 0.27 -0.75 -0.55 8.46 7.35 1bboA58 ARG 28 HA -0.09 0.17 0.75 -0.75 4.34 4.41 1bboA58 ARG 28 HB2 -0.19 0.02 -0.13 -0.04 1.90 1.56 1bboA58 ARG 28 HB3 -0.25 -0.03 -0.35 -0.04 1.80 1.13 1bboA58 ARG 28 HG2 -0.10 -0.15 -0.63 -0.04 1.67 0.75 1bboA58 ARG 28 HG3 -0.14 -0.02 -0.44 -0.04 1.67 1.03 1bboA58 ARG 28 HD2 -0.38 0.01 -0.22 -0.04 3.22 2.58 1bboA58 ARG 28 HD3 -0.28 -0.07 -0.10 -0.04 3.22 2.73 1bboA58 PRO 29 HA -0.09 0.10 0.35 -0.51 4.44 4.28 1bboA58 PRO 29 HB2 -0.48 -0.01 -0.08 -0.04 2.28 1.67 1bboA58 PRO 29 HB3 -0.16 0.02 0.06 -0.04 2.02 1.90 1bboA58 PRO 29 HG2 -0.37 0.01 0.03 -0.04 2.03 1.66 1bboA58 PRO 29 HG3 -0.16 0.03 0.00 -0.04 2.03 1.87 1bboA58 PRO 29 HD2 -0.16 0.13 0.22 -0.04 3.68 3.82 1bboA58 PRO 29 HD3 -0.12 0.20 -0.40 -0.04 3.65 3.29 1bboA58 TYR 30 H -0.27 0.23 -0.32 -0.55 8.29 7.38 1bboA58 TYR 30 HA 0.00 0.08 0.47 -0.75 4.56 4.36 1bboA58 TYR 30 HB2 0.11 0.05 0.07 -0.04 3.06 3.25 1bboA58 TYR 30 HB3 0.12 -0.04 -0.05 -0.04 2.98 2.97 1bboA58 TYR 30 HD2 0.02 0.07 -0.37 -0.04 7.15 6.83 1bboA58 TYR 30 HE2 0.00 0.12 -0.10 -0.04 6.85 6.83 1bboA58 HIS 31 H 0.12 0.31 0.24 -0.55 8.41 8.53 1bboA58 HIS 31 HA 0.11 0.15 0.89 -0.75 4.63 5.03 1bboA58 HIS 31 HB2 0.04 -0.04 0.10 -0.04 3.26 3.32 1bboA58 HIS 31 HB3 0.03 0.08 -0.04 -0.04 3.20 3.23 1bboA58 HIS 31 HD2 -0.03 0.06 0.07 -0.04 6.97 7.03 1bboA58 HIS 31 HE1 -0.09 -0.09 -0.08 -0.04 7.75 7.45 1bboA58 CYS 32 H 0.29 0.43 0.13 -0.55 8.50 8.80 1bboA58 CYS 32 HA 0.36 0.01 0.31 -0.75 4.58 4.50 1bboA58 CYS 32 HB2 0.48 0.03 0.06 -0.04 2.97 3.49 1bboA58 CYS 32 HB3 0.30 0.06 -0.00 -0.04 2.97 3.28 1bboA58 THR 33 H 0.28 0.10 0.13 -0.55 8.28 8.23 1bboA58 THR 33 HA -0.10 0.22 0.60 -0.75 4.39 4.35 1bboA58 THR 33 HB -0.15 -0.02 0.15 -0.04 4.32 4.26 1bboA58 THR 33 HG23 -0.45 0.00 0.16 -0.04 1.22 0.89 1bboA58 TYR 34 H 0.17 -0.02 -0.99 -0.55 8.29 6.89 1bboA58 TYR 34 HA -0.04 0.15 0.64 -0.75 4.56 4.56 1bboA58 TYR 34 HB2 -0.41 -0.23 0.08 -0.04 3.06 2.45 1bboA58 TYR 34 HB3 -0.39 0.01 0.02 -0.04 2.98 2.57 1bboA58 TYR 34 HD2 0.04 -0.13 -0.06 -0.04 7.15 6.95 1bboA58 TYR 34 HE2 0.06 -0.10 0.05 -0.04 6.85 6.81 1bboA58 CYS 35 H 0.30 -0.01 0.05 -0.55 8.50 8.29 1bboA58 CYS 35 HA 0.12 0.11 0.35 -0.75 4.58 4.41 1bboA58 CYS 35 HB2 0.23 -0.01 0.11 -0.04 2.97 3.25 1bboA58 CYS 35 HB3 0.17 -0.12 0.25 -0.04 2.97 3.23 1bboA58 ASN 36 H 0.13 0.03 0.19 -0.55 8.53 8.33 1bboA58 ASN 36 HA 0.06 0.30 0.81 -0.75 4.76 5.18 1bboA58 ASN 36 HB2 0.04 0.06 -0.03 -0.04 2.88 2.90 1bboA58 ASN 36 HB3 0.06 -0.06 0.04 -0.04 2.79 2.80 1bboA58 ASN 36 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.94 1bboA58 ASN 36 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1bboA58 PHE 37 H 0.19 -0.14 0.10 -0.55 8.34 7.92 1bboA58 PHE 37 HA -0.13 0.15 0.57 -0.75 4.62 4.46 1bboA58 PHE 37 HB2 -0.11 -0.06 0.14 -0.04 3.15 3.07 1bboA58 PHE 37 HB3 -0.27 -0.03 -0.02 -0.04 3.06 2.69 1bboA58 PHE 37 HD2 -0.68 -0.03 -0.08 -0.04 7.28 6.45 1bboA58 PHE 37 HE2 -0.20 -0.02 -0.00 -0.04 7.38 7.12 1bboA58 PHE 37 HZ -0.09 -0.01 0.02 -0.04 7.32 7.19 1bboA58 SER 38 H -1.26 0.19 0.22 -0.55 8.46 7.07 1bboA58 SER 38 HA -0.30 0.21 0.91 -0.75 4.49 4.56 1bboA58 SER 38 HB2 -0.01 0.03 -0.27 -0.04 3.95 3.65 1bboA58 SER 38 HB3 -0.34 -0.09 -0.06 -0.04 3.93 3.39 1bboA58 PHE 39 H 0.12 0.79 0.26 -0.55 8.34 8.95 1bboA58 PHE 39 HA -0.03 0.19 0.92 -0.75 4.62 4.95 1bboA58 PHE 39 HB2 0.04 0.09 0.03 -0.04 3.15 3.28 1bboA58 PHE 39 HB3 0.03 -0.16 0.12 -0.04 3.06 3.01 1bboA58 PHE 39 HD2 0.11 0.12 -0.06 -0.04 7.28 7.41 1bboA58 PHE 39 HE2 0.10 0.01 -0.15 -0.04 7.38 7.31 1bboA58 PHE 39 HZ -0.17 -0.01 -0.12 -0.04 7.32 6.98 1bboA58 LYS 40 H 0.13 0.12 0.19 -0.55 8.42 8.30 1bboA58 LYS 40 HA 0.10 0.23 0.78 -0.75 4.32 4.68 1bboA58 LYS 40 HB2 -0.03 0.09 0.08 -0.04 1.87 1.97 1bboA58 LYS 40 HB3 0.02 -0.08 0.12 -0.04 1.79 1.81 1bboA58 LYS 40 HG2 -0.01 0.00 0.04 -0.04 1.46 1.45 1bboA58 LYS 40 HG3 0.05 -0.08 -0.04 -0.04 1.46 1.35 1bboA58 LYS 40 HD2 0.05 -0.06 0.29 -0.04 1.69 1.92 1bboA58 LYS 40 HD3 -0.02 0.25 0.20 -0.04 1.68 2.07 1bboA58 LYS 40 HE2 -0.01 0.02 0.11 -0.04 2.99 3.07 1bboA58 LYS 40 HE3 -0.02 0.00 0.06 -0.04 2.99 3.00 1bboA58 THR 41 H 0.14 0.01 0.01 -0.55 8.28 7.88 1bboA58 THR 41 HA 0.06 0.30 0.91 -0.75 4.39 4.90 1bboA58 THR 41 HB -0.05 0.01 0.13 -0.04 4.32 4.36 1bboA58 THR 41 HG23 0.04 0.07 -0.18 -0.04 1.22 1.11 1bboA58 LYS 42 H -0.38 0.25 0.14 -0.55 8.42 7.88 1bboA58 LYS 42 HA -0.92 0.15 0.43 -0.75 4.32 3.23 1bboA58 LYS 42 HB2 -0.43 0.07 0.09 -0.04 1.87 1.56 1bboA58 LYS 42 HB3 -0.21 -0.00 0.06 -0.04 1.79 1.60 1bboA58 LYS 42 HG2 -0.09 0.05 -0.01 -0.04 1.46 1.38 1bboA58 LYS 42 HG3 -0.16 -0.02 -0.06 -0.04 1.46 1.18 1bboA58 LYS 42 HD2 -0.21 -0.07 0.09 -0.04 1.69 1.45 1bboA58 LYS 42 HD3 -0.28 0.02 0.01 -0.04 1.68 1.39 1bboA58 LYS 42 HE2 0.04 0.03 -0.01 -0.04 2.99 3.01 1bboA58 LYS 42 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.92 1bboA58 GLY 43 H -0.19 0.02 -0.25 -0.55 8.43 7.47 1bboA58 GLY 43 HA2 -0.12 0.15 0.39 -0.51 4.01 3.92 1bboA58 GLY 43 HA3 -0.09 0.06 0.28 -0.51 4.01 3.75 1bboA58 ASN 44 H -0.10 0.08 -0.08 -0.55 8.53 7.88 1bboA58 ASN 44 HA -0.11 0.08 0.32 -0.75 4.76 4.29 1bboA58 ASN 44 HB2 -0.00 -0.03 0.09 -0.04 2.88 2.89 1bboA58 ASN 44 HB3 0.04 0.08 -0.03 -0.04 2.79 2.83 1bboA58 ASN 44 HD21 0.07 0.03 0.02 -0.04 7.03 7.12 1bboA58 ASN 44 HD22 0.15 0.05 0.02 -0.04 7.74 7.92 1bboA58 LEU 45 H -0.37 0.21 -0.51 -0.55 8.37 7.16 1bboA58 LEU 45 HA -1.13 0.02 0.27 -0.75 4.35 2.75 1bboA58 LEU 45 HB2 -0.22 0.03 0.02 -0.04 1.64 1.43 1bboA58 LEU 45 HB3 -0.28 0.17 0.08 -0.04 1.64 1.57 1bboA58 LEU 45 HG 0.05 0.02 -0.12 -0.04 1.64 1.55 1bboA58 LEU 45 HD13 -0.04 -0.00 -0.30 -0.04 0.93 0.55 1bboA58 LEU 45 HD23 0.08 -0.01 -0.13 -0.04 0.89 0.79 1bboA58 THR 46 H -0.20 0.50 -0.16 -0.55 8.28 7.87 1bboA58 THR 46 HA -0.08 0.01 0.38 -0.75 4.39 3.95 1bboA58 THR 46 HB -0.10 0.16 0.18 -0.04 4.32 4.52 1bboA58 THR 46 HG23 -0.06 -0.02 -0.08 -0.04 1.22 1.03 1bboA58 LYS 47 H -0.16 0.39 -0.33 -0.55 8.42 7.77 1bboA58 LYS 47 HA -0.07 0.00 0.41 -0.75 4.32 3.91 1bboA58 LYS 47 HB2 -0.09 -0.05 0.11 -0.04 1.87 1.80 1bboA58 LYS 47 HB3 -0.08 0.08 0.06 -0.04 1.79 1.81 1bboA58 LYS 47 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.41 1bboA58 LYS 47 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.41 1bboA58 LYS 47 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 1bboA58 LYS 47 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1bboA58 LYS 47 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1bboA58 LYS 47 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1bboA58 HIS 48 H -0.15 0.51 -0.24 -0.55 8.41 7.99 1bboA58 HIS 48 HA -0.06 0.02 0.49 -0.75 4.63 4.33 1bboA58 HIS 48 HB2 -0.08 -0.05 0.04 -0.04 3.26 3.14 1bboA58 HIS 48 HB3 -0.17 0.19 0.12 -0.04 3.20 3.29 1bboA58 HIS 48 HD2 0.27 -0.01 -0.08 -0.04 6.97 7.09 1bboA58 HIS 48 HE1 0.03 0.01 0.01 -0.04 7.75 7.75 1bboA58 MET 49 H -0.08 0.38 -0.19 -0.55 8.47 8.04 1bboA58 MET 49 HA -0.23 -0.01 0.53 -0.75 4.52 4.06 1bboA58 MET 49 HB2 -0.04 0.08 0.08 -0.04 2.15 2.22 1bboA58 MET 49 HB3 -0.02 -0.03 0.05 -0.04 2.03 1.98 1bboA58 MET 49 HG2 0.08 -0.05 -0.05 -0.04 2.63 2.57 1bboA58 MET 49 HG3 0.04 0.09 -0.03 -0.04 2.56 2.63 1bboA58 MET 49 HE3 0.18 -0.02 0.03 -0.04 2.10 2.25 1bboA58 LYS 50 H -0.10 0.25 -0.34 -0.55 8.42 7.68 1bboA58 LYS 50 HA -0.06 0.02 0.48 -0.75 4.32 4.00 1bboA58 LYS 50 HB2 -0.06 0.07 0.10 -0.04 1.87 1.94 1bboA58 LYS 50 HB3 -0.06 0.00 0.18 -0.04 1.79 1.87 1bboA58 LYS 50 HG2 -0.05 -0.01 -0.19 -0.04 1.46 1.17 1bboA58 LYS 50 HG3 -0.04 -0.02 0.02 -0.04 1.46 1.37 1bboA58 LYS 50 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.55 1bboA58 LYS 50 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.54 1bboA58 LYS 50 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 1bboA58 LYS 50 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1bboA58 SER 51 H -0.09 0.26 -0.05 -0.55 8.46 8.03 1bboA58 SER 51 HA -0.07 0.03 0.30 -0.75 4.49 4.00 1bboA58 SER 51 HB2 -0.06 0.03 0.13 -0.04 3.95 4.01 1bboA58 SER 51 HB3 -0.12 0.08 0.01 -0.04 3.93 3.86 1bboA58 LYS 52 H -0.08 0.09 0.09 -0.55 8.42 7.96 1bboA58 LYS 52 HA -0.09 0.15 0.44 -0.75 4.32 4.06 1bboA58 LYS 52 HB2 -0.06 0.04 0.23 -0.04 1.87 2.03 1bboA58 LYS 52 HB3 -0.05 -0.02 0.14 -0.04 1.79 1.82 1bboA58 LYS 52 HG2 -0.06 -0.08 0.09 -0.04 1.46 1.37 1bboA58 LYS 52 HG3 -0.07 0.05 -0.09 -0.04 1.46 1.30 1bboA58 LYS 52 HD2 -0.04 0.02 0.05 -0.04 1.69 1.68 1bboA58 LYS 52 HD3 -0.04 -0.00 0.05 -0.04 1.68 1.65 1bboA58 LYS 52 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.94 1bboA58 LYS 52 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 1bboA58 ALA 53 H -0.22 0.41 -1.34 -0.55 8.40 6.70 1bboA58 ALA 53 HA -0.38 0.01 0.30 -0.75 4.34 3.52 1bboA58 ALA 53 HB3 -0.75 0.02 0.10 -0.04 1.41 0.74 1bboA58 HIS 54 H -0.67 0.16 -0.05 -0.55 8.41 7.31 1bboA58 HIS 54 HA -0.23 0.11 0.59 -0.75 4.63 4.36 1bboA58 HIS 54 HB2 -0.85 -0.01 0.04 -0.04 3.26 2.40 1bboA58 HIS 54 HB3 -0.28 0.14 -0.03 -0.04 3.20 2.98 1bboA58 HIS 54 HD2 -0.26 0.02 0.06 -0.04 6.97 6.74 1bboA58 HIS 54 HE1 0.10 0.01 -0.03 -0.04 7.75 7.78 1bboA58 SER 55 H -0.09 0.10 0.06 -0.55 8.46 7.98 1bboA58 SER 55 HA 0.13 0.19 0.86 -0.75 4.49 4.91 1bboA58 SER 55 HB2 0.03 -0.01 -0.02 -0.04 3.95 3.91 1bboA58 SER 55 HB3 -0.03 0.13 0.04 -0.04 3.93 4.02 1bboA58 LYS 56 H -0.03 -0.05 0.05 -0.55 8.42 7.84 1bboA58 LYS 56 HA 0.02 0.21 0.74 -0.75 4.32 4.55 1bboA58 LYS 56 HB2 -0.02 0.01 0.16 -0.04 1.87 1.98 1bboA58 LYS 56 HB3 -0.00 0.03 0.18 -0.04 1.79 1.96 1bboA58 LYS 56 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 1bboA58 LYS 56 HG3 -0.01 0.04 -0.15 -0.04 1.46 1.30 1bboA58 LYS 56 HD2 -0.04 0.12 -0.03 -0.04 1.69 1.70 1bboA58 LYS 56 HD3 -0.04 -0.21 0.06 -0.04 1.68 1.44 1bboA58 LYS 56 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 1bboA58 LYS 56 HE3 -0.05 0.07 -0.03 -0.04 2.99 2.94 1bboA58 LYS 57 H 0.07 0.23 -0.65 -0.55 8.42 7.52 1bboA58 LYS 57 HA 0.03 0.20 0.48 -0.75 4.32 4.27 1bboA58 LYS 57 HB2 0.01 -0.03 -0.20 -0.04 1.87 1.62 1bboA58 LYS 57 HB3 0.05 0.03 -0.01 -0.04 1.79 1.81 1bboA58 LYS 57 HG2 0.01 0.06 0.03 -0.04 1.46 1.51 1bboA58 LYS 57 HG3 -0.01 -0.05 -0.59 -0.04 1.46 0.77 1bboA58 LYS 57 HD2 -0.03 -0.02 -0.09 -0.04 1.69 1.50 1bboA58 LYS 57 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 1bboA58 LYS 57 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1bboA58 LYS 57 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.93