============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 1 0.840 26.480 -44.165 8.489 -99.200 -91.000 HIS 5 0.900 31.285 -46.074 4.152 -99.200 -91.000 HIS 10 0.900 29.290 -52.408 5.099 -99.200 -91.000 PHE 12 1.000 29.310 -57.862 8.883 -99.200 -91.000 PHE 25 1.000 38.737 -53.502 12.242 -99.200 -91.000 TRP 32 1.040 28.829 -55.929 25.327 -99.200 -91.000 TRP6 32 1.020 31.111 -56.071 25.143 -99.200 -91.000 TRP 34 1.040 24.194 -55.862 16.618 -99.200 -91.000 TRP6 34 1.020 23.355 -55.109 14.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h5oA24 TYR 1 HA -0.14 -0.00 0.20 -0.75 4.56 3.86 1h5oA24 TYR 1 HB2 -0.32 0.06 0.06 -0.04 3.06 2.82 1h5oA24 TYR 1 HB3 -0.08 -0.19 0.11 -0.04 2.98 2.78 1h5oA24 TYR 1 HD2 -0.01 -0.08 0.00 -0.04 7.15 7.02 1h5oA24 TYR 1 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 1h5oA24 LYS 2 H 0.22 0.01 0.02 -0.55 8.42 8.11 1h5oA24 LYS 2 HA -0.09 0.28 0.69 -0.75 4.32 4.44 1h5oA24 LYS 2 HB2 0.05 -0.07 0.10 -0.04 1.87 1.91 1h5oA24 LYS 2 HB3 -0.05 -0.09 0.22 -0.04 1.79 1.83 1h5oA24 LYS 2 HG2 -0.28 0.14 0.03 -0.04 1.46 1.31 1h5oA24 LYS 2 HG3 -0.86 -0.03 -0.53 -0.04 1.46 0.00 1h5oA24 LYS 2 HD2 -0.11 -0.02 -0.00 -0.04 1.69 1.52 1h5oA24 LYS 2 HD3 -0.10 -0.01 0.03 -0.04 1.68 1.55 1h5oA24 LYS 2 HE2 -0.12 -0.01 -0.01 -0.04 2.99 2.81 1h5oA24 LYS 2 HE3 -0.22 0.03 -0.01 -0.04 2.99 2.76 1h5oA24 GLN 3 H 0.01 0.20 0.12 -0.55 8.47 8.26 1h5oA24 GLN 3 HA -0.01 0.19 0.36 -0.75 4.36 4.15 1h5oA24 GLN 3 HB2 -0.01 0.09 0.07 -0.04 2.15 2.25 1h5oA24 GLN 3 HB3 0.00 -0.06 -0.07 -0.04 2.02 1.85 1h5oA24 GLN 3 HG2 -0.03 0.09 -0.05 -0.04 2.40 2.37 1h5oA24 GLN 3 HG3 -0.07 -0.05 -0.24 -0.04 2.39 1.99 1h5oA24 GLN 3 HE21 -0.02 0.04 -0.00 -0.04 6.97 6.95 1h5oA24 GLN 3 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 1h5oA24 CYS 4 H 0.04 0.10 -0.04 -0.55 8.50 8.05 1h5oA24 CYS 4 HA -0.08 0.11 0.32 -0.75 4.58 4.18 1h5oA24 CYS 4 HB2 0.04 0.03 -0.04 -0.04 2.97 2.96 1h5oA24 CYS 4 HB3 -0.02 0.07 -0.24 -0.04 2.97 2.74 1h5oA24 HIS 5 H 0.14 -0.05 -0.47 -0.55 8.41 7.49 1h5oA24 HIS 5 HA -0.11 0.14 0.48 -0.75 4.63 4.39 1h5oA24 HIS 5 HB2 0.08 -0.14 0.08 -0.04 3.26 3.24 1h5oA24 HIS 5 HB3 0.07 0.13 0.00 -0.04 3.20 3.35 1h5oA24 HIS 5 HD2 -0.02 -0.07 0.03 -0.04 6.97 6.87 1h5oA24 HIS 5 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71 1h5oA24 LYS 6 H 0.07 0.19 -0.35 -0.55 8.42 7.77 1h5oA24 LYS 6 HA 0.07 0.08 0.42 -0.75 4.32 4.14 1h5oA24 LYS 6 HB2 0.02 0.09 0.11 -0.04 1.87 2.05 1h5oA24 LYS 6 HB3 -0.01 0.03 0.13 -0.04 1.79 1.90 1h5oA24 LYS 6 HG2 -0.01 0.02 -0.15 -0.04 1.46 1.28 1h5oA24 LYS 6 HG3 0.01 -0.01 0.03 -0.04 1.46 1.46 1h5oA24 LYS 6 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 1h5oA24 LYS 6 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1h5oA24 LYS 6 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.91 1h5oA24 LYS 6 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1h5oA24 LYS 7 H -0.06 0.21 -0.20 -0.55 8.42 7.81 1h5oA24 LYS 7 HA -0.05 0.12 0.54 -0.75 4.32 4.18 1h5oA24 LYS 7 HB2 -0.20 -0.05 -0.01 -0.04 1.87 1.57 1h5oA24 LYS 7 HB3 -0.12 0.05 -0.08 -0.04 1.79 1.60 1h5oA24 LYS 7 HG2 -0.11 0.05 -0.03 -0.04 1.46 1.32 1h5oA24 LYS 7 HG3 -0.15 0.00 -0.01 -0.04 1.46 1.26 1h5oA24 LYS 7 HD2 -0.26 -0.04 -0.06 -0.04 1.69 1.29 1h5oA24 LYS 7 HD3 -0.63 -0.06 -0.10 -0.04 1.68 0.85 1h5oA24 LYS 7 HE2 -0.42 -0.07 -0.10 -0.04 2.99 2.36 1h5oA24 LYS 7 HE3 -0.26 0.05 -0.12 -0.04 2.99 2.62 1h5oA24 GLY 8 H -0.10 0.19 -0.25 -0.55 8.43 7.73 1h5oA24 GLY 8 HA2 -0.06 0.17 0.86 -0.51 4.01 4.47 1h5oA24 GLY 8 HA3 -0.18 0.07 0.25 -0.51 4.01 3.64 1h5oA24 GLY 9 H -0.23 0.35 0.22 -0.55 8.43 8.23 1h5oA24 GLY 9 HA2 0.02 0.12 0.35 -0.51 4.01 3.98 1h5oA24 GLY 9 HA3 -0.07 0.12 0.66 -0.51 4.01 4.20 1h5oA24 HIS 10 H 0.07 0.39 0.29 -0.55 8.41 8.61 1h5oA24 HIS 10 HA -0.12 0.08 0.80 -0.75 4.63 4.63 1h5oA24 HIS 10 HB2 -0.43 0.03 -0.02 -0.04 3.26 2.81 1h5oA24 HIS 10 HB3 -0.35 0.04 0.08 -0.04 3.20 2.93 1h5oA24 HIS 10 HD2 0.04 0.00 -0.14 -0.04 6.97 6.83 1h5oA24 HIS 10 HE1 -0.07 -0.01 -0.03 -0.04 7.75 7.59 1h5oA24 CYS 11 H -0.07 0.09 0.14 -0.55 8.50 8.11 1h5oA24 CYS 11 HA -0.06 0.27 0.72 -0.75 4.58 4.75 1h5oA24 CYS 11 HB2 0.19 -0.01 0.04 -0.04 2.97 3.15 1h5oA24 CYS 11 HB3 0.32 0.02 -0.12 -0.04 2.97 3.15 1h5oA24 PHE 12 H -0.02 0.90 0.44 -0.55 8.34 9.12 1h5oA24 PHE 12 HA -0.35 0.15 0.84 -0.75 4.62 4.50 1h5oA24 PHE 12 HB2 -0.13 0.02 0.03 -0.04 3.15 3.04 1h5oA24 PHE 12 HB3 -0.20 0.00 0.06 -0.04 3.06 2.88 1h5oA24 PHE 12 HD2 -0.07 -0.01 -0.02 -0.04 7.28 7.14 1h5oA24 PHE 12 HE2 -0.00 -0.02 -0.02 -0.04 7.38 7.30 1h5oA24 PHE 12 HZ 0.05 -0.03 -0.05 -0.04 7.32 7.25 1h5oA24 PRO 13 HA -1.32 0.04 0.47 -0.51 4.44 3.12 1h5oA24 PRO 13 HB2 -0.37 -0.02 -0.01 -0.04 2.28 1.84 1h5oA24 PRO 13 HB3 -0.56 0.05 0.07 -0.04 2.02 1.54 1h5oA24 PRO 13 HG2 -0.47 0.05 0.07 -0.04 2.03 1.63 1h5oA24 PRO 13 HG3 -1.74 0.03 0.05 -0.04 2.03 0.33 1h5oA24 PRO 13 HD2 -0.31 0.11 0.21 -0.04 3.68 3.65 1h5oA24 PRO 13 HD3 -0.74 0.18 0.20 -0.04 3.65 3.24 1h5oA24 LYS 14 H -0.16 0.56 0.35 -0.55 8.42 8.62 1h5oA24 LYS 14 HA -0.12 0.13 0.54 -0.75 4.32 4.12 1h5oA24 LYS 14 HB2 -0.14 0.02 -0.10 -0.04 1.87 1.61 1h5oA24 LYS 14 HB3 -0.12 -0.03 0.29 -0.04 1.79 1.88 1h5oA24 LYS 14 HG2 -0.13 -0.03 -0.04 -0.04 1.46 1.23 1h5oA24 LYS 14 HG3 -0.14 0.02 -0.05 -0.04 1.46 1.25 1h5oA24 LYS 14 HD2 -0.44 0.10 -0.03 -0.04 1.69 1.28 1h5oA24 LYS 14 HD3 -0.35 -0.07 0.03 -0.04 1.68 1.25 1h5oA24 LYS 14 HE2 -0.14 -0.02 -0.03 -0.04 2.99 2.75 1h5oA24 LYS 14 HE3 -0.18 0.02 -0.04 -0.04 2.99 2.74 1h5oA24 GLU 15 H -0.12 0.41 0.16 -0.55 8.60 8.50 1h5oA24 GLU 15 HA -0.07 0.12 0.56 -0.75 4.29 4.15 1h5oA24 GLU 15 HB2 -0.05 -0.02 0.03 -0.04 2.09 2.00 1h5oA24 GLU 15 HB3 -0.06 0.08 -0.26 -0.04 1.99 1.70 1h5oA24 GLU 15 HG2 -0.14 -0.01 -0.18 -0.04 2.34 1.97 1h5oA24 GLU 15 HG3 -0.09 0.02 -0.17 -0.04 2.34 2.06 1h5oA24 LYS 16 H -0.11 0.10 0.15 -0.55 8.42 8.01 1h5oA24 LYS 16 HA -0.08 0.14 0.78 -0.75 4.32 4.41 1h5oA24 LYS 16 HB2 -0.15 0.03 0.00 -0.04 1.87 1.72 1h5oA24 LYS 16 HB3 -0.12 0.04 0.04 -0.04 1.79 1.71 1h5oA24 LYS 16 HG2 -0.11 -0.05 -0.02 -0.04 1.46 1.24 1h5oA24 LYS 16 HG3 -0.11 0.02 -0.01 -0.04 1.46 1.32 1h5oA24 LYS 16 HD2 -0.07 0.06 -0.23 -0.04 1.69 1.41 1h5oA24 LYS 16 HD3 -0.07 -0.01 -0.07 -0.04 1.68 1.49 1h5oA24 LYS 16 HE2 -0.08 -0.01 0.06 -0.04 2.99 2.92 1h5oA24 LYS 16 HE3 -0.06 0.00 0.00 -0.04 2.99 2.89 1h5oA24 ILE 17 H -0.08 0.10 0.12 -0.55 8.25 7.84 1h5oA24 ILE 17 HA -0.08 0.12 0.60 -0.75 4.18 4.07 1h5oA24 ILE 17 HB -0.07 -0.04 0.07 -0.04 1.89 1.82 1h5oA24 ILE 17 HG12 -0.05 0.05 -0.07 -0.04 1.49 1.37 1h5oA24 ILE 17 HG13 -0.06 -0.02 -0.02 -0.04 1.21 1.07 1h5oA24 ILE 17 HG23 -0.06 0.02 -0.21 -0.04 0.93 0.64 1h5oA24 ILE 17 HD13 -0.04 -0.00 -0.02 -0.04 0.88 0.78 1h5oA24 CYS 18 H -0.08 0.16 0.10 -0.55 8.50 8.13 1h5oA24 CYS 18 HA -0.14 0.09 0.69 -0.75 4.58 4.46 1h5oA24 CYS 18 HB2 -0.08 0.01 -0.01 -0.04 2.97 2.84 1h5oA24 CYS 18 HB3 -0.08 0.01 0.01 -0.04 2.97 2.87 1h5oA24 LEU 19 H -0.10 0.18 0.05 -0.55 8.37 7.95 1h5oA24 LEU 19 HA -0.06 0.05 0.78 -0.75 4.35 4.37 1h5oA24 LEU 19 HB2 -0.07 0.02 -0.19 -0.04 1.64 1.37 1h5oA24 LEU 19 HB3 -0.06 0.01 0.10 -0.04 1.64 1.64 1h5oA24 LEU 19 HG -0.04 -0.02 -0.04 -0.04 1.64 1.50 1h5oA24 LEU 19 HD13 -0.04 -0.00 -0.13 -0.04 0.93 0.73 1h5oA24 LEU 19 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.79 1h5oA24 PRO 20 HA -0.05 0.07 0.39 -0.51 4.44 4.34 1h5oA24 PRO 20 HB2 -0.04 -0.12 0.09 -0.04 2.28 2.17 1h5oA24 PRO 20 HB3 -0.03 0.03 0.14 -0.04 2.02 2.12 1h5oA24 PRO 20 HG2 -0.05 -0.03 0.17 -0.04 2.03 2.09 1h5oA24 PRO 20 HG3 -0.03 0.03 0.19 -0.04 2.03 2.18 1h5oA24 PRO 20 HD2 -0.04 0.19 0.49 -0.04 3.68 4.28 1h5oA24 PRO 20 HD3 -0.03 0.03 0.25 -0.04 3.65 3.86 1h5oA24 PRO 21 HA -0.07 0.24 0.36 -0.51 4.44 4.46 1h5oA24 PRO 21 HB2 -0.04 0.01 0.05 -0.04 2.28 2.26 1h5oA24 PRO 21 HB3 -0.05 0.07 0.11 -0.04 2.02 2.11 1h5oA24 PRO 21 HG2 -0.04 0.01 0.02 -0.04 2.03 1.99 1h5oA24 PRO 21 HG3 -0.03 0.03 0.07 -0.04 2.03 2.05 1h5oA24 PRO 21 HD2 -0.04 0.07 0.23 -0.04 3.68 3.90 1h5oA24 PRO 21 HD3 -0.04 0.15 0.22 -0.04 3.65 3.93 1h5oA24 SER 22 H -0.06 0.06 -0.34 -0.55 8.46 7.57 1h5oA24 SER 22 HA -0.05 0.11 0.47 -0.75 4.49 4.26 1h5oA24 SER 22 HB2 -0.04 0.02 0.05 -0.04 3.95 3.93 1h5oA24 SER 22 HB3 -0.03 0.00 0.02 -0.04 3.93 3.87 1h5oA24 SER 23 H -0.10 0.18 -0.27 -0.55 8.46 7.72 1h5oA24 SER 23 HA -0.29 0.10 0.62 -0.75 4.49 4.16 1h5oA24 SER 23 HB2 -0.08 -0.10 -0.07 -0.04 3.95 3.66 1h5oA24 SER 23 HB3 -0.11 0.37 -0.02 -0.04 3.93 4.12 1h5oA24 ASP 24 H -0.28 0.52 -0.44 -0.55 8.40 7.65 1h5oA24 ASP 24 HA -0.28 0.10 0.97 -0.75 4.63 4.67 1h5oA24 ASP 24 HB2 -0.12 0.03 -0.12 -0.04 2.71 2.46 1h5oA24 ASP 24 HB3 -0.11 0.03 0.10 -0.04 2.70 2.68 1h5oA24 PHE 25 H -0.13 0.53 0.30 -0.55 8.34 8.48 1h5oA24 PHE 25 HA 0.03 0.14 0.78 -0.75 4.62 4.82 1h5oA24 PHE 25 HB2 0.04 -0.03 -0.07 -0.04 3.15 3.05 1h5oA24 PHE 25 HB3 0.04 -0.10 -0.04 -0.04 3.06 2.92 1h5oA24 PHE 25 HD2 0.03 -0.02 -0.32 -0.04 7.28 6.93 1h5oA24 PHE 25 HE2 0.02 0.01 -0.24 -0.04 7.38 7.12 1h5oA24 PHE 25 HZ 0.01 -0.04 -0.19 -0.04 7.32 7.06 1h5oA24 GLY 26 H 0.21 0.08 0.04 -0.55 8.43 8.22 1h5oA24 GLY 26 HA2 0.14 -0.02 0.38 -0.51 4.01 4.00 1h5oA24 GLY 26 HA3 0.09 0.23 0.48 -0.51 4.01 4.31 1h5oA24 LYS 27 H 0.16 0.13 0.10 -0.55 8.42 8.25 1h5oA24 LYS 27 HA 0.14 0.24 0.66 -0.75 4.32 4.60 1h5oA24 LYS 27 HB2 0.14 -0.05 0.22 -0.04 1.87 2.15 1h5oA24 LYS 27 HB3 0.13 0.07 0.09 -0.04 1.79 2.05 1h5oA24 LYS 27 HG2 0.28 0.27 -0.12 -0.04 1.46 1.84 1h5oA24 LYS 27 HG3 0.34 -0.06 0.05 -0.04 1.46 1.75 1h5oA24 LYS 27 HD2 0.19 -0.01 -0.02 -0.04 1.69 1.81 1h5oA24 LYS 27 HD3 0.48 -0.06 0.00 -0.04 1.68 2.06 1h5oA24 LYS 27 HE2 0.22 -0.00 0.05 -0.04 2.99 3.22 1h5oA24 LYS 27 HE3 0.12 -0.00 0.06 -0.04 2.99 3.13 1h5oA24 MET 28 H 0.11 0.44 -0.03 -0.55 8.47 8.45 1h5oA24 MET 28 HA 0.04 0.18 0.55 -0.75 4.52 4.54 1h5oA24 MET 28 HB2 0.07 -0.07 0.08 -0.04 2.15 2.18 1h5oA24 MET 28 HB3 -0.00 -0.05 -0.10 -0.04 2.03 1.84 1h5oA24 MET 28 HG2 -0.02 0.05 -0.15 -0.04 2.63 2.48 1h5oA24 MET 28 HG3 0.13 -0.01 -0.27 -0.04 2.56 2.37 1h5oA24 MET 28 HE3 -0.27 -0.01 -0.24 -0.04 2.10 1.53 1h5oA24 ASP 29 H 0.07 0.12 0.02 -0.55 8.40 8.07 1h5oA24 ASP 29 HA 0.04 0.30 0.82 -0.75 4.63 5.04 1h5oA24 ASP 29 HB2 0.05 -0.23 0.00 -0.04 2.71 2.50 1h5oA24 ASP 29 HB3 0.09 0.01 0.09 -0.04 2.70 2.86 1h5oA24 CYS 30 H 0.08 0.12 -0.21 -0.55 8.50 7.95 1h5oA24 CYS 30 HA 0.03 0.17 0.73 -0.75 4.58 4.75 1h5oA24 CYS 30 HB2 0.17 0.04 -0.22 -0.04 2.97 2.92 1h5oA24 CYS 30 HB3 0.18 -0.06 -0.03 -0.04 2.97 3.03 1h5oA24 ARG 31 H -0.03 0.07 0.06 -0.55 8.46 8.01 1h5oA24 ARG 31 HA 0.08 0.16 0.35 -0.75 4.34 4.18 1h5oA24 ARG 31 HB2 0.03 -0.06 0.17 -0.04 1.90 2.01 1h5oA24 ARG 31 HB3 -0.09 0.06 0.09 -0.04 1.80 1.82 1h5oA24 ARG 31 HG2 -0.21 -0.00 -0.02 -0.04 1.67 1.39 1h5oA24 ARG 31 HG3 0.02 -0.18 -0.15 -0.04 1.67 1.32 1h5oA24 ARG 31 HD2 -0.47 0.03 -0.06 -0.04 3.22 2.68 1h5oA24 ARG 31 HD3 -0.16 0.02 0.01 -0.04 3.22 3.05 1h5oA24 TRP 32 H 0.27 0.11 0.17 -0.55 7.97 7.96 1h5oA24 TRP 32 HA 0.06 0.15 0.47 -0.75 4.62 4.55 1h5oA24 TRP 32 HB2 0.03 0.03 0.15 -0.04 3.23 3.40 1h5oA24 TRP 32 HB3 0.04 -0.09 0.20 -0.04 3.23 3.34 1h5oA24 TRP 32 HD1 0.04 -0.03 -0.02 -0.04 7.22 7.17 1h5oA24 TRP 32 HE1 0.04 0.01 -0.03 -0.04 10.20 10.17 1h5oA24 TRP 32 HE3 0.05 0.00 0.08 -0.04 7.59 7.68 1h5oA24 TRP 32 HZ2 0.03 0.01 -0.01 -0.04 7.44 7.42 1h5oA24 TRP 32 HZ3 0.04 -0.02 0.03 -0.04 7.13 7.13 1h5oA24 TRP 32 HH2 0.03 0.00 0.00 -0.04 7.19 7.19 1h5oA24 ARG 33 H 0.16 0.02 -0.02 -0.55 8.46 8.06 1h5oA24 ARG 33 HA -0.37 0.19 0.47 -0.75 4.34 3.89 1h5oA24 ARG 33 HB2 0.17 -0.04 0.07 -0.04 1.90 2.06 1h5oA24 ARG 33 HB3 0.10 0.03 0.18 -0.04 1.80 2.07 1h5oA24 ARG 33 HG2 -0.09 0.08 0.02 -0.04 1.67 1.64 1h5oA24 ARG 33 HG3 0.17 -0.09 0.02 -0.04 1.67 1.73 1h5oA24 ARG 33 HD2 0.13 -0.03 0.03 -0.04 3.22 3.31 1h5oA24 ARG 33 HD3 0.09 0.03 0.04 -0.04 3.22 3.34 1h5oA24 TRP 34 H 0.20 0.23 -0.93 -0.55 7.97 6.92 1h5oA24 TRP 34 HA -0.04 0.13 0.80 -0.75 4.62 4.75 1h5oA24 TRP 34 HB2 0.01 -0.15 -0.08 -0.04 3.23 2.97 1h5oA24 TRP 34 HB3 -0.00 0.03 -0.14 -0.04 3.23 3.09 1h5oA24 TRP 34 HD1 -0.02 0.00 -0.71 -0.04 7.22 6.45 1h5oA24 TRP 34 HE1 0.01 0.02 -0.05 -0.04 10.20 10.13 1h5oA24 TRP 34 HE3 -0.02 -0.03 -0.20 -0.04 7.59 7.31 1h5oA24 TRP 34 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 1h5oA24 TRP 34 HZ3 -0.03 0.03 -0.08 -0.04 7.13 7.02 1h5oA24 TRP 34 HH2 -0.00 0.02 -0.03 -0.04 7.19 7.14 1h5oA24 LYS 35 H 0.10 0.62 0.24 -0.55 8.42 8.82 1h5oA24 LYS 35 HA 0.12 0.26 0.87 -0.75 4.32 4.81 1h5oA24 LYS 35 HB2 0.06 0.38 0.23 -0.04 1.87 2.50 1h5oA24 LYS 35 HB3 -0.00 0.00 -0.16 -0.04 1.79 1.59 1h5oA24 LYS 35 HG2 -0.02 -0.03 -0.13 -0.04 1.46 1.25 1h5oA24 LYS 35 HG3 0.07 -0.07 -0.14 -0.04 1.46 1.29 1h5oA24 LYS 35 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.52 1h5oA24 LYS 35 HD3 0.00 0.08 -0.07 -0.04 1.68 1.65 1h5oA24 LYS 35 HE2 -0.06 0.03 -0.08 -0.04 2.99 2.83 1h5oA24 LYS 35 HE3 -0.09 -0.05 -0.09 -0.04 2.99 2.72 1h5oA24 CYS 36 H 0.16 0.46 0.19 -0.55 8.50 8.77 1h5oA24 CYS 36 HA 0.11 0.28 0.94 -0.75 4.58 5.16 1h5oA24 CYS 36 HB2 0.19 -0.04 0.00 -0.04 2.97 3.07 1h5oA24 CYS 36 HB3 0.18 0.05 -0.10 -0.04 2.97 3.06 1h5oA24 CYS 37 H 0.24 0.37 0.28 -0.55 8.50 8.84 1h5oA24 CYS 37 HA 0.05 0.09 0.80 -0.75 4.58 4.76 1h5oA24 CYS 37 HB2 0.13 0.03 -0.26 -0.04 2.97 2.83 1h5oA24 CYS 37 HB3 0.24 -0.03 -0.04 -0.04 2.97 3.10 1h5oA24 LYS 38 H -0.05 0.63 0.24 -0.55 8.42 8.69 1h5oA24 LYS 38 HA 0.13 0.15 0.65 -0.75 4.32 4.50 1h5oA24 LYS 38 HB2 0.29 0.04 -0.31 -0.04 1.87 1.85 1h5oA24 LYS 38 HB3 0.27 -0.08 -0.12 -0.04 1.79 1.83 1h5oA24 LYS 38 HG2 0.08 -0.32 0.04 -0.04 1.46 1.22 1h5oA24 LYS 38 HG3 0.08 0.15 0.20 -0.04 1.46 1.85 1h5oA24 LYS 38 HD2 0.05 0.05 0.03 -0.04 1.69 1.78 1h5oA24 LYS 38 HD3 0.07 0.03 -0.35 -0.04 1.68 1.38 1h5oA24 LYS 38 HE2 0.24 -0.11 -0.22 -0.04 2.99 2.85 1h5oA24 LYS 38 HE3 0.11 -0.47 -0.15 -0.04 2.99 2.45 1h5oA24 LYS 39 H 0.05 0.18 0.14 -0.55 8.42 8.24 1h5oA24 LYS 39 HA -0.01 0.18 0.47 -0.75 4.32 4.21 1h5oA24 LYS 39 HB2 -0.00 0.04 0.08 -0.04 1.87 1.95 1h5oA24 LYS 39 HB3 0.01 0.02 0.14 -0.04 1.79 1.92 1h5oA24 LYS 39 HG2 0.03 -0.02 0.13 -0.04 1.46 1.55 1h5oA24 LYS 39 HG3 0.02 0.02 -0.09 -0.04 1.46 1.37 1h5oA24 LYS 39 HD2 0.01 0.01 0.00 -0.04 1.69 1.66 1h5oA24 LYS 39 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 1h5oA24 LYS 39 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1h5oA24 LYS 39 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 1h5oA24 GLY 40 H 0.03 0.05 -0.15 -0.55 8.43 7.82 1h5oA24 GLY 40 HA2 0.00 0.19 0.79 -0.51 4.01 4.48 1h5oA24 GLY 40 HA3 0.02 -0.03 0.20 -0.51 4.01 3.69 1h5oA24 SER 41 H 0.07 0.14 -0.05 -0.55 8.46 8.07 1h5oA24 SER 41 HA 0.03 0.13 0.56 -0.75 4.49 4.45 1h5oA24 SER 41 HB2 0.03 0.03 0.11 -0.04 3.95 4.08 1h5oA24 SER 41 HB3 0.02 0.03 0.16 -0.04 3.93 4.10 1h5oA24 GLY 42 H 0.05 0.09 -0.09 -0.55 8.43 7.94 1h5oA24 GLY 42 HA2 0.04 0.20 0.35 -0.51 4.01 4.08 1h5oA24 GLY 42 HA3 0.05 0.04 0.16 -0.51 4.01 3.75