============================================================================= 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 27.040 -45.626 6.278 -99.200 -91.000 HIS 5 0.900 30.816 -48.407 3.647 -99.200 -91.000 HIS 10 0.900 28.072 -55.203 6.983 -99.200 -91.000 PHE 12 1.000 29.332 -58.891 8.977 -99.200 -91.000 PHE 25 1.000 39.519 -52.196 12.201 -99.200 -91.000 TRP 32 1.040 27.237 -54.242 25.321 -99.200 -91.000 TRP6 32 1.020 28.671 -52.635 26.103 -99.200 -91.000 TRP 34 1.040 25.110 -56.507 16.743 -99.200 -91.000 TRP6 34 1.020 23.897 -55.854 14.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h5oA18 TYR 1 HA -0.04 -0.01 0.23 -0.75 4.56 3.99 1h5oA18 TYR 1 HB2 -0.05 0.05 0.08 -0.04 3.06 3.10 1h5oA18 TYR 1 HB3 -0.04 -0.05 0.08 -0.04 2.98 2.93 1h5oA18 TYR 1 HD2 -0.08 -0.01 -0.05 -0.04 7.15 6.97 1h5oA18 TYR 1 HE2 -0.19 0.03 -0.02 -0.04 6.85 6.62 1h5oA18 LYS 2 H 0.08 0.26 0.12 -0.55 8.42 8.33 1h5oA18 LYS 2 HA -0.15 0.12 0.35 -0.75 4.32 3.89 1h5oA18 LYS 2 HB2 0.07 0.03 0.11 -0.04 1.87 2.04 1h5oA18 LYS 2 HB3 0.01 -0.00 0.11 -0.04 1.79 1.87 1h5oA18 LYS 2 HG2 -0.02 0.01 -0.11 -0.04 1.46 1.29 1h5oA18 LYS 2 HG3 -0.01 0.01 0.06 -0.04 1.46 1.49 1h5oA18 LYS 2 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1h5oA18 LYS 2 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 1h5oA18 LYS 2 HE2 0.04 0.01 0.01 -0.04 2.99 3.00 1h5oA18 LYS 2 HE3 0.05 -0.01 0.02 -0.04 2.99 3.01 1h5oA18 GLN 3 H -0.04 0.13 -0.07 -0.55 8.47 7.95 1h5oA18 GLN 3 HA -0.08 0.17 0.55 -0.75 4.36 4.26 1h5oA18 GLN 3 HB2 -0.04 0.04 0.02 -0.04 2.15 2.13 1h5oA18 GLN 3 HB3 -0.06 -0.08 -0.05 -0.04 2.02 1.79 1h5oA18 GLN 3 HG2 -0.13 0.01 -0.19 -0.04 2.40 2.05 1h5oA18 GLN 3 HG3 -0.08 0.03 -0.00 -0.04 2.39 2.30 1h5oA18 GLN 3 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.85 1h5oA18 GLN 3 HE22 -0.02 0.04 -0.03 -0.04 7.69 7.64 1h5oA18 CYS 4 H -0.07 0.07 -0.19 -0.55 8.50 7.76 1h5oA18 CYS 4 HA -0.16 0.12 0.19 -0.75 4.58 3.97 1h5oA18 CYS 4 HB2 -0.05 -0.13 -0.05 -0.04 2.97 2.70 1h5oA18 CYS 4 HB3 -0.06 0.07 -0.06 -0.04 2.97 2.87 1h5oA18 HIS 5 H -0.10 0.26 -0.28 -0.55 8.41 7.75 1h5oA18 HIS 5 HA -0.13 0.22 0.56 -0.75 4.63 4.52 1h5oA18 HIS 5 HB2 -0.43 -0.04 0.14 -0.04 3.26 2.90 1h5oA18 HIS 5 HB3 -0.52 0.08 0.12 -0.04 3.20 2.84 1h5oA18 HIS 5 HD2 -0.07 -0.02 0.06 -0.04 6.97 6.89 1h5oA18 HIS 5 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65 1h5oA18 LYS 6 H -0.08 0.21 -0.23 -0.55 8.42 7.77 1h5oA18 LYS 6 HA -0.01 0.04 0.40 -0.75 4.32 3.99 1h5oA18 LYS 6 HB2 -0.05 -0.00 0.16 -0.04 1.87 1.94 1h5oA18 LYS 6 HB3 -0.06 0.07 0.15 -0.04 1.79 1.91 1h5oA18 LYS 6 HG2 -0.04 0.03 -0.16 -0.04 1.46 1.24 1h5oA18 LYS 6 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.41 1h5oA18 LYS 6 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 1h5oA18 LYS 6 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.61 1h5oA18 LYS 6 HE2 -0.05 0.07 0.01 -0.04 2.99 2.98 1h5oA18 LYS 6 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.86 1h5oA18 LYS 7 H -0.12 0.30 -0.31 -0.55 8.42 7.73 1h5oA18 LYS 7 HA -0.08 0.02 0.43 -0.75 4.32 3.93 1h5oA18 LYS 7 HB2 -0.29 0.06 0.00 -0.04 1.87 1.60 1h5oA18 LYS 7 HB3 -0.27 -0.03 -0.02 -0.04 1.79 1.43 1h5oA18 LYS 7 HG2 -0.12 -0.04 0.01 -0.04 1.46 1.27 1h5oA18 LYS 7 HG3 -0.14 0.04 0.07 -0.04 1.46 1.39 1h5oA18 LYS 7 HD2 -0.15 -0.07 -0.02 -0.04 1.69 1.41 1h5oA18 LYS 7 HD3 -0.29 -0.01 -0.08 -0.04 1.68 1.26 1h5oA18 LYS 7 HE2 -0.34 -0.07 -0.05 -0.04 2.99 2.49 1h5oA18 LYS 7 HE3 -0.71 0.06 -0.06 -0.04 2.99 2.24 1h5oA18 GLY 8 H -0.12 0.17 -0.50 -0.55 8.43 7.43 1h5oA18 GLY 8 HA2 -0.01 0.14 0.88 -0.51 4.01 4.51 1h5oA18 GLY 8 HA3 -0.09 -0.00 0.31 -0.51 4.01 3.72 1h5oA18 GLY 9 H -0.11 0.21 0.23 -0.55 8.43 8.22 1h5oA18 GLY 9 HA2 0.08 0.15 0.41 -0.51 4.01 4.14 1h5oA18 GLY 9 HA3 0.09 0.08 0.38 -0.51 4.01 4.05 1h5oA18 HIS 10 H 0.13 0.36 0.21 -0.55 8.41 8.57 1h5oA18 HIS 10 HA -0.11 0.11 0.76 -0.75 4.63 4.64 1h5oA18 HIS 10 HB2 -0.06 0.04 -0.16 -0.04 3.26 3.04 1h5oA18 HIS 10 HB3 -0.22 0.02 0.02 -0.04 3.20 2.97 1h5oA18 HIS 10 HD2 0.01 0.01 0.03 -0.04 6.97 6.98 1h5oA18 HIS 10 HE1 -0.16 -0.01 0.05 -0.04 7.75 7.58 1h5oA18 CYS 11 H -0.56 0.13 0.12 -0.55 8.50 7.63 1h5oA18 CYS 11 HA -0.03 0.20 0.63 -0.75 4.58 4.63 1h5oA18 CYS 11 HB2 -0.04 0.00 0.10 -0.04 2.97 3.00 1h5oA18 CYS 11 HB3 0.26 -0.02 -0.11 -0.04 2.97 3.06 1h5oA18 PHE 12 H 0.07 0.55 0.35 -0.55 8.34 8.75 1h5oA18 PHE 12 HA -0.32 0.12 0.78 -0.75 4.62 4.44 1h5oA18 PHE 12 HB2 -0.07 0.07 0.07 -0.04 3.15 3.18 1h5oA18 PHE 12 HB3 -0.17 -0.03 0.14 -0.04 3.06 2.96 1h5oA18 PHE 12 HD2 -0.03 -0.03 0.08 -0.04 7.28 7.26 1h5oA18 PHE 12 HE2 -0.10 -0.04 -0.00 -0.04 7.38 7.19 1h5oA18 PHE 12 HZ -0.29 -0.04 -0.05 -0.04 7.32 6.90 1h5oA18 PRO 13 HA -0.70 0.05 0.49 -0.51 4.44 3.77 1h5oA18 PRO 13 HB2 -0.20 -0.09 0.10 -0.04 2.28 2.04 1h5oA18 PRO 13 HB3 -0.23 0.04 0.12 -0.04 2.02 1.91 1h5oA18 PRO 13 HG2 -0.32 0.06 0.10 -0.04 2.03 1.83 1h5oA18 PRO 13 HG3 -1.03 0.04 0.08 -0.04 2.03 1.08 1h5oA18 PRO 13 HD2 -0.21 0.13 0.26 -0.04 3.68 3.82 1h5oA18 PRO 13 HD3 -0.78 0.17 0.21 -0.04 3.65 3.21 1h5oA18 LYS 14 H 0.03 0.53 0.39 -0.55 8.42 8.82 1h5oA18 LYS 14 HA 0.01 0.15 0.30 -0.75 4.32 4.03 1h5oA18 LYS 14 HB2 0.00 0.00 0.06 -0.04 1.87 1.90 1h5oA18 LYS 14 HB3 0.04 0.05 0.05 -0.04 1.79 1.89 1h5oA18 LYS 14 HG2 0.06 -0.04 0.17 -0.04 1.46 1.60 1h5oA18 LYS 14 HG3 0.01 -0.00 -0.22 -0.04 1.46 1.21 1h5oA18 LYS 14 HD2 -0.03 -0.00 -0.04 -0.04 1.69 1.58 1h5oA18 LYS 14 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.62 1h5oA18 LYS 14 HE2 0.05 -0.06 0.04 -0.04 2.99 2.98 1h5oA18 LYS 14 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 1h5oA18 GLU 15 H -0.02 -0.03 -0.34 -0.55 8.60 7.67 1h5oA18 GLU 15 HA -0.02 0.20 0.63 -0.75 4.29 4.35 1h5oA18 GLU 15 HB2 -0.00 0.03 0.06 -0.04 2.09 2.13 1h5oA18 GLU 15 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 1h5oA18 GLU 15 HG2 -0.02 -0.12 -0.02 -0.04 2.34 2.14 1h5oA18 GLU 15 HG3 -0.02 0.05 -0.22 -0.04 2.34 2.11 1h5oA18 LYS 16 H -0.07 0.05 -0.32 -0.55 8.42 7.52 1h5oA18 LYS 16 HA -0.07 0.13 0.46 -0.75 4.32 4.10 1h5oA18 LYS 16 HB2 -0.13 0.06 0.19 -0.04 1.87 1.94 1h5oA18 LYS 16 HB3 -0.11 0.02 0.11 -0.04 1.79 1.77 1h5oA18 LYS 16 HG2 -0.07 -0.12 -0.05 -0.04 1.46 1.18 1h5oA18 LYS 16 HG3 -0.08 0.00 0.02 -0.04 1.46 1.37 1h5oA18 LYS 16 HD2 -0.05 0.02 -0.03 -0.04 1.69 1.59 1h5oA18 LYS 16 HD3 -0.04 0.07 -0.21 -0.04 1.68 1.46 1h5oA18 LYS 16 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.84 1h5oA18 LYS 16 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1h5oA18 ILE 17 H -0.20 0.07 0.10 -0.55 8.25 7.68 1h5oA18 ILE 17 HA -0.14 0.22 0.91 -0.75 4.18 4.41 1h5oA18 ILE 17 HB -0.38 -0.03 0.06 -0.04 1.89 1.50 1h5oA18 ILE 17 HG12 -0.12 0.08 -0.13 -0.04 1.49 1.27 1h5oA18 ILE 17 HG13 -0.14 -0.12 -0.23 -0.04 1.21 0.68 1h5oA18 ILE 17 HG23 -0.21 -0.00 -0.25 -0.04 0.93 0.42 1h5oA18 ILE 17 HD13 -0.14 -0.01 -0.04 -0.04 0.88 0.65 1h5oA18 CYS 18 H -0.12 0.25 0.06 -0.55 8.50 8.15 1h5oA18 CYS 18 HA -0.11 0.07 0.66 -0.75 4.58 4.44 1h5oA18 CYS 18 HB2 0.00 -0.01 -0.09 -0.04 2.97 2.83 1h5oA18 CYS 18 HB3 -0.03 0.11 0.12 -0.04 2.97 3.12 1h5oA18 LEU 19 H -0.05 0.15 0.01 -0.55 8.37 7.93 1h5oA18 LEU 19 HA -0.05 0.03 0.79 -0.75 4.35 4.36 1h5oA18 LEU 19 HB2 -0.11 -0.07 -0.15 -0.04 1.64 1.27 1h5oA18 LEU 19 HB3 -0.05 0.02 0.10 -0.04 1.64 1.67 1h5oA18 LEU 19 HG -0.05 -0.04 -0.03 -0.04 1.64 1.47 1h5oA18 LEU 19 HD13 -0.03 0.01 -0.13 -0.04 0.93 0.75 1h5oA18 LEU 19 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.79 1h5oA18 PRO 20 HA -0.03 0.02 0.36 -0.51 4.44 4.27 1h5oA18 PRO 20 HB2 -0.03 -0.04 -0.01 -0.04 2.28 2.16 1h5oA18 PRO 20 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 1h5oA18 PRO 20 HG2 -0.03 -0.03 -0.10 -0.04 2.03 1.83 1h5oA18 PRO 20 HG3 -0.02 0.01 0.01 -0.04 2.03 2.00 1h5oA18 PRO 20 HD2 -0.01 0.32 0.27 -0.04 3.68 4.22 1h5oA18 PRO 20 HD3 -0.01 0.10 0.23 -0.04 3.65 3.93 1h5oA18 PRO 21 HA -0.05 0.27 0.40 -0.51 4.44 4.55 1h5oA18 PRO 21 HB2 -0.03 -0.12 0.18 -0.04 2.28 2.27 1h5oA18 PRO 21 HB3 -0.04 0.05 0.12 -0.04 2.02 2.10 1h5oA18 PRO 21 HG2 -0.03 0.01 0.12 -0.04 2.03 2.08 1h5oA18 PRO 21 HG3 -0.04 0.06 0.14 -0.04 2.03 2.14 1h5oA18 PRO 21 HD2 -0.03 0.09 0.18 -0.04 3.68 3.88 1h5oA18 PRO 21 HD3 -0.04 0.08 0.25 -0.04 3.65 3.90 1h5oA18 SER 22 H -0.03 0.07 -0.06 -0.55 8.46 7.89 1h5oA18 SER 22 HA -0.03 0.20 0.67 -0.75 4.49 4.57 1h5oA18 SER 22 HB2 -0.03 -0.02 0.17 -0.04 3.95 4.02 1h5oA18 SER 22 HB3 -0.03 -0.00 0.13 -0.04 3.93 3.99 1h5oA18 SER 23 H -0.04 0.55 -0.41 -0.55 8.46 8.02 1h5oA18 SER 23 HA -0.09 0.04 0.62 -0.75 4.49 4.31 1h5oA18 SER 23 HB2 -0.05 0.17 -0.13 -0.04 3.95 3.90 1h5oA18 SER 23 HB3 -0.09 -0.05 -0.11 -0.04 3.93 3.64 1h5oA18 ASP 24 H -0.13 0.20 0.07 -0.55 8.40 8.00 1h5oA18 ASP 24 HA -0.07 -0.00 0.77 -0.75 4.63 4.57 1h5oA18 ASP 24 HB2 0.04 0.12 -0.13 -0.04 2.71 2.70 1h5oA18 ASP 24 HB3 0.01 0.11 -0.21 -0.04 2.70 2.57 1h5oA18 PHE 25 H 0.13 0.88 0.31 -0.55 8.34 9.11 1h5oA18 PHE 25 HA -0.00 0.09 0.76 -0.75 4.62 4.71 1h5oA18 PHE 25 HB2 0.01 0.04 0.07 -0.04 3.15 3.23 1h5oA18 PHE 25 HB3 0.00 -0.13 0.04 -0.04 3.06 2.93 1h5oA18 PHE 25 HD2 0.00 0.05 -0.11 -0.04 7.28 7.18 1h5oA18 PHE 25 HE2 -0.00 0.07 -0.06 -0.04 7.38 7.35 1h5oA18 PHE 25 HZ -0.01 0.05 -0.08 -0.04 7.32 7.25 1h5oA18 GLY 26 H 0.17 0.08 0.03 -0.55 8.43 8.17 1h5oA18 GLY 26 HA2 0.03 -0.01 0.34 -0.51 4.01 3.86 1h5oA18 GLY 26 HA3 0.02 0.17 0.26 -0.51 4.01 3.95 1h5oA18 LYS 27 H -0.02 0.13 0.08 -0.55 8.42 8.07 1h5oA18 LYS 27 HA 0.01 0.17 0.78 -0.75 4.32 4.53 1h5oA18 LYS 27 HB2 -0.02 0.02 0.03 -0.04 1.87 1.85 1h5oA18 LYS 27 HB3 -0.13 0.09 0.11 -0.04 1.79 1.82 1h5oA18 LYS 27 HG2 -0.04 -0.07 0.16 -0.04 1.46 1.47 1h5oA18 LYS 27 HG3 0.00 0.03 0.15 -0.04 1.46 1.60 1h5oA18 LYS 27 HD2 0.03 -0.00 0.00 -0.04 1.69 1.67 1h5oA18 LYS 27 HD3 -0.25 0.03 0.04 -0.04 1.68 1.46 1h5oA18 LYS 27 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.96 1h5oA18 LYS 27 HE3 0.04 0.00 0.03 -0.04 2.99 3.03 1h5oA18 MET 28 H 0.04 0.28 0.10 -0.55 8.47 8.34 1h5oA18 MET 28 HA 0.00 0.18 0.50 -0.75 4.52 4.45 1h5oA18 MET 28 HB2 0.00 -0.08 0.08 -0.04 2.15 2.12 1h5oA18 MET 28 HB3 -0.05 -0.03 -0.07 -0.04 2.03 1.84 1h5oA18 MET 28 HG2 -0.03 0.02 -0.19 -0.04 2.63 2.39 1h5oA18 MET 28 HG3 0.07 0.12 -0.32 -0.04 2.56 2.39 1h5oA18 MET 28 HE3 -0.30 -0.01 -0.29 -0.04 2.10 1.46 1h5oA18 ASP 29 H 0.01 0.09 -0.03 -0.55 8.40 7.93 1h5oA18 ASP 29 HA 0.02 0.22 0.52 -0.75 4.63 4.64 1h5oA18 ASP 29 HB2 0.01 0.06 0.17 -0.04 2.71 2.91 1h5oA18 ASP 29 HB3 -0.00 0.10 -0.11 -0.04 2.70 2.65 1h5oA18 CYS 30 H 0.03 0.11 -0.18 -0.55 8.50 7.91 1h5oA18 CYS 30 HA 0.00 0.25 0.86 -0.75 4.58 4.93 1h5oA18 CYS 30 HB2 0.11 0.04 0.02 -0.04 2.97 3.10 1h5oA18 CYS 30 HB3 0.15 0.01 0.04 -0.04 2.97 3.13 1h5oA18 ARG 31 H 0.04 0.20 0.12 -0.55 8.46 8.27 1h5oA18 ARG 31 HA -0.10 0.24 0.87 -0.75 4.34 4.59 1h5oA18 ARG 31 HB2 -0.63 0.10 -0.22 -0.04 1.90 1.11 1h5oA18 ARG 31 HB3 -0.99 -0.01 -0.04 -0.04 1.80 0.72 1h5oA18 ARG 31 HG2 -0.44 -0.14 -0.01 -0.04 1.67 1.04 1h5oA18 ARG 31 HG3 -0.28 0.01 0.12 -0.04 1.67 1.48 1h5oA18 ARG 31 HD2 -0.76 0.07 -0.03 -0.04 3.22 2.46 1h5oA18 ARG 31 HD3 -1.89 0.01 -0.06 -0.04 3.22 1.24 1h5oA18 TRP 32 H 0.11 0.17 0.13 -0.55 7.97 7.83 1h5oA18 TRP 32 HA -0.00 0.13 0.30 -0.75 4.62 4.29 1h5oA18 TRP 32 HB2 -0.04 0.04 0.14 -0.04 3.23 3.33 1h5oA18 TRP 32 HB3 -0.03 -0.08 0.18 -0.04 3.23 3.26 1h5oA18 TRP 32 HD1 0.03 -0.03 -0.06 -0.04 7.22 7.12 1h5oA18 TRP 32 HE1 0.02 0.01 -0.04 -0.04 10.20 10.16 1h5oA18 TRP 32 HE3 -0.01 -0.02 0.01 -0.04 7.59 7.53 1h5oA18 TRP 32 HZ2 0.02 0.01 -0.01 -0.04 7.44 7.41 1h5oA18 TRP 32 HZ3 0.00 0.02 -0.01 -0.04 7.13 7.10 1h5oA18 TRP 32 HH2 0.01 0.01 -0.00 -0.04 7.19 7.17 1h5oA18 ARG 33 H 0.24 0.07 -0.02 -0.55 8.46 8.20 1h5oA18 ARG 33 HA -0.07 0.21 0.56 -0.75 4.34 4.29 1h5oA18 ARG 33 HB2 0.36 -0.02 0.07 -0.04 1.90 2.27 1h5oA18 ARG 33 HB3 0.21 -0.04 0.20 -0.04 1.80 2.13 1h5oA18 ARG 33 HG2 0.14 0.07 -0.01 -0.04 1.67 1.83 1h5oA18 ARG 33 HG3 0.42 -0.07 -0.02 -0.04 1.67 1.97 1h5oA18 ARG 33 HD2 0.25 0.02 0.00 -0.04 3.22 3.46 1h5oA18 ARG 33 HD3 0.23 -0.01 0.02 -0.04 3.22 3.42 1h5oA18 TRP 34 H 0.24 0.27 -0.88 -0.55 7.97 7.05 1h5oA18 TRP 34 HA 0.04 0.13 0.96 -0.75 4.62 4.99 1h5oA18 TRP 34 HB2 0.03 -0.16 0.00 -0.04 3.23 3.06 1h5oA18 TRP 34 HB3 0.04 0.09 -0.21 -0.04 3.23 3.10 1h5oA18 TRP 34 HD1 0.06 -0.12 -0.73 -0.04 7.22 6.39 1h5oA18 TRP 34 HE1 0.07 0.02 -0.07 -0.04 10.20 10.18 1h5oA18 TRP 34 HE3 0.01 -0.02 -0.21 -0.04 7.59 7.33 1h5oA18 TRP 34 HZ2 0.06 0.01 -0.03 -0.04 7.44 7.43 1h5oA18 TRP 34 HZ3 0.02 0.05 -0.08 -0.04 7.13 7.08 1h5oA18 TRP 34 HH2 0.05 0.02 -0.03 -0.04 7.19 7.19 1h5oA18 LYS 35 H 0.14 0.43 0.18 -0.55 8.42 8.62 1h5oA18 LYS 35 HA 0.09 0.20 0.92 -0.75 4.32 4.78 1h5oA18 LYS 35 HB2 0.06 0.34 0.08 -0.04 1.87 2.31 1h5oA18 LYS 35 HB3 0.03 -0.07 -0.15 -0.04 1.79 1.57 1h5oA18 LYS 35 HG2 0.06 -0.06 -0.01 -0.04 1.46 1.41 1h5oA18 LYS 35 HG3 0.08 0.01 -0.20 -0.04 1.46 1.30 1h5oA18 LYS 35 HD2 0.01 0.03 -0.13 -0.04 1.69 1.57 1h5oA18 LYS 35 HD3 0.00 -0.07 -0.08 -0.04 1.68 1.50 1h5oA18 LYS 35 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1h5oA18 LYS 35 HE3 0.01 0.04 0.02 -0.04 2.99 3.02 1h5oA18 CYS 36 H 0.12 0.52 0.12 -0.55 8.50 8.71 1h5oA18 CYS 36 HA 0.09 0.08 0.57 -0.75 4.58 4.57 1h5oA18 CYS 36 HB2 0.05 -0.17 -0.03 -0.04 2.97 2.79 1h5oA18 CYS 36 HB3 0.15 -0.01 0.07 -0.04 2.97 3.15 1h5oA18 CYS 37 H 0.17 0.53 0.33 -0.55 8.50 8.98 1h5oA18 CYS 37 HA 0.12 0.06 0.50 -0.75 4.58 4.51 1h5oA18 CYS 37 HB2 0.34 0.04 0.20 -0.04 2.97 3.51 1h5oA18 CYS 37 HB3 0.34 -0.07 0.21 -0.04 2.97 3.41 1h5oA18 LYS 38 H 0.03 0.48 0.25 -0.55 8.42 8.63 1h5oA18 LYS 38 HA 0.21 0.22 0.58 -0.75 4.32 4.58 1h5oA18 LYS 38 HB2 -0.39 -0.11 -0.23 -0.04 1.87 1.10 1h5oA18 LYS 38 HB3 -0.12 0.06 -0.30 -0.04 1.79 1.39 1h5oA18 LYS 38 HG2 -0.04 -0.07 -0.29 -0.04 1.46 1.01 1h5oA18 LYS 38 HG3 -0.12 0.14 -0.08 -0.04 1.46 1.36 1h5oA18 LYS 38 HD2 -0.44 -0.04 -0.15 -0.04 1.69 1.02 1h5oA18 LYS 38 HD3 -0.17 -0.01 -0.16 -0.04 1.68 1.30 1h5oA18 LYS 38 HE2 -0.06 0.08 -0.03 -0.04 2.99 2.94 1h5oA18 LYS 38 HE3 -0.07 -0.16 -0.08 -0.04 2.99 2.64 1h5oA18 LYS 39 H 0.11 0.26 0.09 -0.55 8.42 8.33 1h5oA18 LYS 39 HA 0.03 0.27 0.86 -0.75 4.32 4.73 1h5oA18 LYS 39 HB2 0.02 -0.03 0.03 -0.04 1.87 1.85 1h5oA18 LYS 39 HB3 0.04 0.03 -0.06 -0.04 1.79 1.77 1h5oA18 LYS 39 HG2 0.03 -0.19 -0.07 -0.04 1.46 1.19 1h5oA18 LYS 39 HG3 0.02 0.01 -0.00 -0.04 1.46 1.45 1h5oA18 LYS 39 HD2 0.09 0.20 0.06 -0.04 1.69 2.00 1h5oA18 LYS 39 HD3 0.10 -0.18 0.04 -0.04 1.68 1.60 1h5oA18 LYS 39 HE2 0.05 -0.10 -0.10 -0.04 2.99 2.79 1h5oA18 LYS 39 HE3 0.03 -0.05 0.09 -0.04 2.99 3.03 1h5oA18 GLY 40 H 0.04 0.19 -0.09 -0.55 8.43 8.02 1h5oA18 GLY 40 HA2 0.00 0.09 0.42 -0.51 4.01 4.02 1h5oA18 GLY 40 HA3 -0.01 0.05 0.34 -0.51 4.01 3.88 1h5oA18 SER 41 H 0.02 0.16 0.00 -0.55 8.46 8.09 1h5oA18 SER 41 HA 0.01 0.07 0.51 -0.75 4.49 4.33 1h5oA18 SER 41 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 1h5oA18 SER 41 HB3 0.01 -0.02 0.10 -0.04 3.93 3.98 1h5oA18 GLY 42 H 0.02 0.43 0.15 -0.55 8.43 8.48 1h5oA18 GLY 42 HA2 0.08 0.26 0.68 -0.51 4.01 4.52 1h5oA18 GLY 42 HA3 0.07 0.01 0.18 -0.51 4.01 3.76