============================================================================= 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 27.119 -42.333 7.719 -99.200 -91.000 HIS 5 0.900 32.138 -46.668 4.265 -99.200 -91.000 HIS 10 0.900 29.072 -54.978 6.110 -99.200 -91.000 PHE 12 1.000 30.436 -59.666 8.565 -99.200 -91.000 PHE 25 1.000 39.671 -52.471 13.264 -99.200 -91.000 TRP 32 1.040 27.537 -52.624 24.900 -99.200 -91.000 TRP6 32 1.020 29.223 -51.095 25.208 -99.200 -91.000 TRP 34 1.040 25.425 -56.508 16.310 -99.200 -91.000 TRP6 34 1.020 24.269 -55.746 14.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h5oA10 TYR 1 HA -0.02 -0.06 0.15 -0.75 4.56 3.87 1h5oA10 TYR 1 HB2 -0.20 0.01 0.13 -0.04 3.06 2.95 1h5oA10 TYR 1 HB3 -0.10 0.02 0.08 -0.04 2.98 2.94 1h5oA10 TYR 1 HD2 -0.04 0.01 -0.01 -0.04 7.15 7.07 1h5oA10 TYR 1 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.78 1h5oA10 LYS 2 H -0.19 0.27 0.12 -0.55 8.42 8.06 1h5oA10 LYS 2 HA -0.08 0.24 0.68 -0.75 4.32 4.40 1h5oA10 LYS 2 HB2 -0.14 -0.11 0.20 -0.04 1.87 1.78 1h5oA10 LYS 2 HB3 -0.10 0.05 0.02 -0.04 1.79 1.71 1h5oA10 LYS 2 HG2 -0.34 0.05 -0.05 -0.04 1.46 1.07 1h5oA10 LYS 2 HG3 -0.60 0.04 -0.03 -0.04 1.46 0.83 1h5oA10 LYS 2 HD2 -0.22 0.02 -0.00 -0.04 1.69 1.45 1h5oA10 LYS 2 HD3 -0.16 -0.01 0.03 -0.04 1.68 1.49 1h5oA10 LYS 2 HE2 -0.07 0.00 -0.00 -0.04 2.99 2.88 1h5oA10 LYS 2 HE3 -0.08 -0.02 -0.01 -0.04 2.99 2.84 1h5oA10 GLN 3 H -0.05 0.14 0.12 -0.55 8.47 8.13 1h5oA10 GLN 3 HA -0.04 0.20 0.40 -0.75 4.36 4.16 1h5oA10 GLN 3 HB2 -0.04 0.06 0.04 -0.04 2.15 2.16 1h5oA10 GLN 3 HB3 -0.04 -0.09 -0.06 -0.04 2.02 1.79 1h5oA10 GLN 3 HG2 -0.12 -0.01 -0.19 -0.04 2.40 2.04 1h5oA10 GLN 3 HG3 -0.08 0.04 -0.00 -0.04 2.39 2.31 1h5oA10 GLN 3 HE21 -0.03 0.11 0.02 -0.04 6.97 7.03 1h5oA10 GLN 3 HE22 -0.06 -0.15 -0.07 -0.04 7.69 7.37 1h5oA10 CYS 4 H 0.01 0.05 -0.04 -0.55 8.50 7.97 1h5oA10 CYS 4 HA 0.00 0.13 0.33 -0.75 4.58 4.28 1h5oA10 CYS 4 HB2 0.05 -0.18 0.02 -0.04 2.97 2.82 1h5oA10 CYS 4 HB3 0.06 0.03 0.02 -0.04 2.97 3.03 1h5oA10 HIS 5 H 0.14 -0.01 -0.45 -0.55 8.41 7.55 1h5oA10 HIS 5 HA 0.06 0.06 0.47 -0.75 4.63 4.46 1h5oA10 HIS 5 HB2 0.08 -0.07 0.00 -0.04 3.26 3.23 1h5oA10 HIS 5 HB3 0.08 0.29 -0.12 -0.04 3.20 3.40 1h5oA10 HIS 5 HD2 0.08 -0.06 0.03 -0.04 6.97 6.97 1h5oA10 HIS 5 HE1 0.05 0.00 -0.03 -0.04 7.75 7.73 1h5oA10 LYS 6 H 0.07 0.17 -0.44 -0.55 8.42 7.68 1h5oA10 LYS 6 HA -0.03 0.06 0.40 -0.75 4.32 3.99 1h5oA10 LYS 6 HB2 0.04 0.11 0.16 -0.04 1.87 2.14 1h5oA10 LYS 6 HB3 -0.01 -0.01 0.15 -0.04 1.79 1.88 1h5oA10 LYS 6 HG2 -0.02 0.02 -0.16 -0.04 1.46 1.26 1h5oA10 LYS 6 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1h5oA10 LYS 6 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1h5oA10 LYS 6 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1h5oA10 LYS 6 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1h5oA10 LYS 6 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1h5oA10 LYS 7 H -0.04 0.35 -0.18 -0.55 8.42 8.00 1h5oA10 LYS 7 HA -0.03 0.06 0.47 -0.75 4.32 4.06 1h5oA10 LYS 7 HB2 -0.15 -0.02 0.04 -0.04 1.87 1.70 1h5oA10 LYS 7 HB3 -0.10 0.00 -0.04 -0.04 1.79 1.61 1h5oA10 LYS 7 HG2 -0.11 -0.01 -0.01 -0.04 1.46 1.29 1h5oA10 LYS 7 HG3 -0.14 0.12 0.06 -0.04 1.46 1.46 1h5oA10 LYS 7 HD2 -0.66 -0.04 -0.06 -0.04 1.69 0.88 1h5oA10 LYS 7 HD3 -0.37 0.01 -0.04 -0.04 1.68 1.25 1h5oA10 LYS 7 HE2 -0.14 0.00 -0.02 -0.04 2.99 2.79 1h5oA10 LYS 7 HE3 -0.18 -0.04 -0.04 -0.04 2.99 2.69 1h5oA10 GLY 8 H 0.02 0.24 -0.19 -0.55 8.43 7.96 1h5oA10 GLY 8 HA2 0.06 0.39 0.92 -0.51 4.01 4.87 1h5oA10 GLY 8 HA3 0.01 -0.14 0.25 -0.51 4.01 3.62 1h5oA10 GLY 9 H 0.09 0.30 0.19 -0.55 8.43 8.46 1h5oA10 GLY 9 HA2 0.22 0.08 0.17 -0.51 4.01 3.97 1h5oA10 GLY 9 HA3 0.17 0.02 0.64 -0.51 4.01 4.33 1h5oA10 HIS 10 H 0.29 0.39 0.19 -0.55 8.41 8.73 1h5oA10 HIS 10 HA 0.08 0.13 0.91 -0.75 4.63 5.00 1h5oA10 HIS 10 HB2 0.08 0.07 -0.03 -0.04 3.26 3.34 1h5oA10 HIS 10 HB3 0.13 0.02 0.01 -0.04 3.20 3.32 1h5oA10 HIS 10 HD2 -1.04 0.12 -0.20 -0.04 6.97 5.80 1h5oA10 HIS 10 HE1 -0.06 -0.02 0.03 -0.04 7.75 7.66 1h5oA10 CYS 11 H -0.69 0.12 0.13 -0.55 8.50 7.51 1h5oA10 CYS 11 HA 0.06 0.27 0.68 -0.75 4.58 4.84 1h5oA10 CYS 11 HB2 -0.16 0.00 0.13 -0.04 2.97 2.90 1h5oA10 CYS 11 HB3 0.16 -0.02 -0.07 -0.04 2.97 3.00 1h5oA10 PHE 12 H 0.12 0.82 0.44 -0.55 8.34 9.16 1h5oA10 PHE 12 HA -0.26 0.14 0.82 -0.75 4.62 4.57 1h5oA10 PHE 12 HB2 -0.06 0.00 0.01 -0.04 3.15 3.06 1h5oA10 PHE 12 HB3 -0.13 0.05 -0.06 -0.04 3.06 2.88 1h5oA10 PHE 12 HD2 -0.01 -0.01 -0.10 -0.04 7.28 7.12 1h5oA10 PHE 12 HE2 0.02 -0.04 -0.07 -0.04 7.38 7.24 1h5oA10 PHE 12 HZ -0.06 -0.01 -0.06 -0.04 7.32 7.14 1h5oA10 PRO 13 HA -1.01 0.03 0.44 -0.51 4.44 3.40 1h5oA10 PRO 13 HB2 -0.22 -0.11 0.05 -0.04 2.28 1.96 1h5oA10 PRO 13 HB3 -0.37 0.02 0.15 -0.04 2.02 1.78 1h5oA10 PRO 13 HG2 -0.34 0.06 0.07 -0.04 2.03 1.78 1h5oA10 PRO 13 HG3 -1.25 0.05 0.05 -0.04 2.03 0.84 1h5oA10 PRO 13 HD2 -0.15 0.13 0.18 -0.04 3.68 3.80 1h5oA10 PRO 13 HD3 -0.60 0.21 0.17 -0.04 3.65 3.39 1h5oA10 LYS 14 H 0.01 0.14 0.25 -0.55 8.42 8.27 1h5oA10 LYS 14 HA 0.00 0.16 0.45 -0.75 4.32 4.18 1h5oA10 LYS 14 HB2 0.02 0.01 0.07 -0.04 1.87 1.93 1h5oA10 LYS 14 HB3 0.08 0.27 0.20 -0.04 1.79 2.30 1h5oA10 LYS 14 HG2 0.08 -0.19 0.20 -0.04 1.46 1.51 1h5oA10 LYS 14 HG3 0.04 0.04 -0.05 -0.04 1.46 1.44 1h5oA10 LYS 14 HD2 0.05 0.02 0.04 -0.04 1.69 1.75 1h5oA10 LYS 14 HD3 0.12 0.05 0.12 -0.04 1.68 1.93 1h5oA10 LYS 14 HE2 0.05 0.01 0.01 -0.04 2.99 3.03 1h5oA10 LYS 14 HE3 0.08 -0.01 0.03 -0.04 2.99 3.05 1h5oA10 GLU 15 H -0.01 -0.02 -0.05 -0.55 8.60 7.97 1h5oA10 GLU 15 HA -0.01 0.14 0.46 -0.75 4.29 4.12 1h5oA10 GLU 15 HB2 -0.01 0.03 0.02 -0.04 2.09 2.09 1h5oA10 GLU 15 HB3 0.01 -0.00 0.06 -0.04 1.99 2.02 1h5oA10 GLU 15 HG2 -0.02 -0.01 -0.06 -0.04 2.34 2.21 1h5oA10 GLU 15 HG3 0.01 0.03 -0.03 -0.04 2.34 2.30 1h5oA10 LYS 16 H -0.06 -0.08 -0.45 -0.55 8.42 7.28 1h5oA10 LYS 16 HA -0.04 0.01 0.47 -0.75 4.32 4.00 1h5oA10 LYS 16 HB2 -0.01 0.08 -0.03 -0.04 1.87 1.86 1h5oA10 LYS 16 HB3 0.00 0.06 -0.04 -0.04 1.79 1.77 1h5oA10 LYS 16 HG2 -0.06 -0.13 -0.02 -0.04 1.46 1.20 1h5oA10 LYS 16 HG3 -0.03 0.01 0.03 -0.04 1.46 1.43 1h5oA10 LYS 16 HD2 -0.02 0.02 -0.08 -0.04 1.69 1.57 1h5oA10 LYS 16 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 1h5oA10 LYS 16 HE2 0.04 0.00 0.00 -0.04 2.99 2.99 1h5oA10 LYS 16 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 1h5oA10 ILE 17 H -0.08 0.04 0.11 -0.55 8.25 7.77 1h5oA10 ILE 17 HA -0.10 0.11 0.29 -0.75 4.18 3.73 1h5oA10 ILE 17 HB -0.10 -0.05 0.10 -0.04 1.89 1.80 1h5oA10 ILE 17 HG12 -0.05 0.05 -0.02 -0.04 1.49 1.43 1h5oA10 ILE 17 HG13 -0.05 0.00 0.07 -0.04 1.21 1.19 1h5oA10 ILE 17 HG23 -0.08 -0.00 -0.25 -0.04 0.93 0.55 1h5oA10 ILE 17 HD13 -0.04 -0.02 0.01 -0.04 0.88 0.79 1h5oA10 CYS 18 H -0.13 0.18 0.15 -0.55 8.50 8.16 1h5oA10 CYS 18 HA -0.33 0.07 0.70 -0.75 4.58 4.26 1h5oA10 CYS 18 HB2 -0.14 0.01 0.03 -0.04 2.97 2.83 1h5oA10 CYS 18 HB3 -0.11 -0.00 0.10 -0.04 2.97 2.92 1h5oA10 LEU 19 H -0.19 0.19 0.04 -0.55 8.37 7.85 1h5oA10 LEU 19 HA -0.09 0.03 0.75 -0.75 4.35 4.29 1h5oA10 LEU 19 HB2 -0.11 0.01 -0.20 -0.04 1.64 1.30 1h5oA10 LEU 19 HB3 -0.10 0.02 0.10 -0.04 1.64 1.62 1h5oA10 LEU 19 HG -0.06 -0.03 -0.04 -0.04 1.64 1.47 1h5oA10 LEU 19 HD13 -0.05 0.00 -0.14 -0.04 0.93 0.70 1h5oA10 LEU 19 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.76 1h5oA10 PRO 20 HA -0.06 0.05 0.34 -0.51 4.44 4.26 1h5oA10 PRO 20 HB2 -0.05 -0.06 -0.02 -0.04 2.28 2.11 1h5oA10 PRO 20 HB3 -0.04 0.01 0.08 -0.04 2.02 2.03 1h5oA10 PRO 20 HG2 -0.06 0.02 -0.09 -0.04 2.03 1.86 1h5oA10 PRO 20 HG3 -0.04 0.02 0.04 -0.04 2.03 2.01 1h5oA10 PRO 20 HD2 -0.06 0.22 0.34 -0.04 3.68 4.14 1h5oA10 PRO 20 HD3 -0.05 0.06 0.20 -0.04 3.65 3.82 1h5oA10 PRO 21 HA -0.07 0.30 0.38 -0.51 4.44 4.53 1h5oA10 PRO 21 HB2 -0.05 0.01 0.02 -0.04 2.28 2.22 1h5oA10 PRO 21 HB3 -0.05 0.05 0.13 -0.04 2.02 2.11 1h5oA10 PRO 21 HG2 -0.04 -0.01 0.10 -0.04 2.03 2.04 1h5oA10 PRO 21 HG3 -0.04 0.04 0.09 -0.04 2.03 2.07 1h5oA10 PRO 21 HD2 -0.05 0.08 0.20 -0.04 3.68 3.88 1h5oA10 PRO 21 HD3 -0.05 0.14 0.21 -0.04 3.65 3.90 1h5oA10 SER 22 H -0.05 0.10 -0.23 -0.55 8.46 7.74 1h5oA10 SER 22 HA -0.06 0.16 0.74 -0.75 4.49 4.58 1h5oA10 SER 22 HB2 -0.04 -0.01 0.15 -0.04 3.95 4.01 1h5oA10 SER 22 HB3 -0.04 0.01 0.16 -0.04 3.93 4.02 1h5oA10 SER 23 H -0.09 0.43 -0.65 -0.55 8.46 7.60 1h5oA10 SER 23 HA -0.15 0.05 0.43 -0.75 4.49 4.06 1h5oA10 SER 23 HB2 -0.09 0.15 -0.11 -0.04 3.95 3.86 1h5oA10 SER 23 HB3 -0.11 -0.03 0.12 -0.04 3.93 3.87 1h5oA10 ASP 24 H -0.19 0.22 0.09 -0.55 8.40 7.98 1h5oA10 ASP 24 HA -0.23 0.09 0.69 -0.75 4.63 4.43 1h5oA10 ASP 24 HB2 -0.03 0.03 -0.06 -0.04 2.71 2.60 1h5oA10 ASP 24 HB3 -0.08 0.05 -0.07 -0.04 2.70 2.55 1h5oA10 PHE 25 H -0.03 0.70 0.25 -0.55 8.34 8.70 1h5oA10 PHE 25 HA 0.00 0.17 0.83 -0.75 4.62 4.87 1h5oA10 PHE 25 HB2 0.03 -0.03 0.06 -0.04 3.15 3.17 1h5oA10 PHE 25 HB3 0.01 -0.11 0.07 -0.04 3.06 2.99 1h5oA10 PHE 25 HD2 0.02 0.02 -0.05 -0.04 7.28 7.22 1h5oA10 PHE 25 HE2 0.01 0.05 -0.14 -0.04 7.38 7.25 1h5oA10 PHE 25 HZ 0.01 0.04 -0.11 -0.04 7.32 7.22 1h5oA10 GLY 26 H 0.18 0.08 0.02 -0.55 8.43 8.16 1h5oA10 GLY 26 HA2 0.01 -0.02 0.38 -0.51 4.01 3.86 1h5oA10 GLY 26 HA3 0.02 0.17 0.44 -0.51 4.01 4.13 1h5oA10 LYS 27 H -0.08 0.09 0.16 -0.55 8.42 8.03 1h5oA10 LYS 27 HA 0.03 0.30 0.83 -0.75 4.32 4.72 1h5oA10 LYS 27 HB2 -0.02 0.11 0.19 -0.04 1.87 2.11 1h5oA10 LYS 27 HB3 -0.30 0.11 0.26 -0.04 1.79 1.83 1h5oA10 LYS 27 HG2 -0.13 -0.02 0.09 -0.04 1.46 1.36 1h5oA10 LYS 27 HG3 -0.03 -0.07 0.16 -0.04 1.46 1.48 1h5oA10 LYS 27 HD2 0.08 0.08 -0.55 -0.04 1.69 1.26 1h5oA10 LYS 27 HD3 0.22 -0.06 -0.16 -0.04 1.68 1.64 1h5oA10 LYS 27 HE2 0.30 -0.03 -0.02 -0.04 2.99 3.20 1h5oA10 LYS 27 HE3 0.10 -0.02 -0.01 -0.04 2.99 3.02 1h5oA10 MET 28 H 0.07 0.17 0.06 -0.55 8.47 8.22 1h5oA10 MET 28 HA 0.01 0.26 0.79 -0.75 4.52 4.83 1h5oA10 MET 28 HB2 0.08 -0.02 0.03 -0.04 2.15 2.20 1h5oA10 MET 28 HB3 0.01 -0.09 -0.01 -0.04 2.03 1.90 1h5oA10 MET 28 HG2 0.09 0.12 -0.68 -0.04 2.63 2.12 1h5oA10 MET 28 HG3 0.13 0.02 -0.15 -0.04 2.56 2.52 1h5oA10 MET 28 HE3 -0.29 -0.01 -0.22 -0.04 2.10 1.53 1h5oA10 ASP 29 H 0.04 0.16 0.01 -0.55 8.40 8.06 1h5oA10 ASP 29 HA 0.00 0.31 0.84 -0.75 4.63 5.03 1h5oA10 ASP 29 HB2 -0.02 -0.08 0.01 -0.04 2.71 2.57 1h5oA10 ASP 29 HB3 -0.00 -0.06 0.22 -0.04 2.70 2.81 1h5oA10 CYS 30 H 0.05 0.13 -0.27 -0.55 8.50 7.85 1h5oA10 CYS 30 HA 0.02 0.23 0.73 -0.75 4.58 4.80 1h5oA10 CYS 30 HB2 0.21 -0.07 -0.00 -0.04 2.97 3.06 1h5oA10 CYS 30 HB3 0.25 0.05 -0.02 -0.04 2.97 3.20 1h5oA10 ARG 31 H 0.07 0.16 0.10 -0.55 8.46 8.24 1h5oA10 ARG 31 HA -0.12 0.24 0.81 -0.75 4.34 4.52 1h5oA10 ARG 31 HB2 -0.82 0.10 -0.34 -0.04 1.90 0.80 1h5oA10 ARG 31 HB3 -0.89 -0.03 -0.09 -0.04 1.80 0.74 1h5oA10 ARG 31 HG2 -0.35 -0.17 0.06 -0.04 1.67 1.16 1h5oA10 ARG 31 HG3 -0.34 0.09 0.11 -0.04 1.67 1.49 1h5oA10 ARG 31 HD2 -1.14 0.06 -0.05 -0.04 3.22 2.05 1h5oA10 ARG 31 HD3 -1.69 -0.02 -0.07 -0.04 3.22 1.40 1h5oA10 TRP 32 H 0.09 0.18 0.13 -0.55 7.97 7.83 1h5oA10 TRP 32 HA -0.02 0.12 0.38 -0.75 4.62 4.35 1h5oA10 TRP 32 HB2 -0.06 0.04 0.13 -0.04 3.23 3.30 1h5oA10 TRP 32 HB3 -0.06 -0.05 0.16 -0.04 3.23 3.24 1h5oA10 TRP 32 HD1 -0.01 -0.02 -0.05 -0.04 7.22 7.11 1h5oA10 TRP 32 HE1 0.01 0.01 -0.02 -0.04 10.20 10.16 1h5oA10 TRP 32 HE3 -0.02 -0.02 0.03 -0.04 7.59 7.54 1h5oA10 TRP 32 HZ2 0.01 0.01 0.01 -0.04 7.44 7.42 1h5oA10 TRP 32 HZ3 -0.00 0.02 0.02 -0.04 7.13 7.13 1h5oA10 TRP 32 HH2 0.00 0.01 0.02 -0.04 7.19 7.18 1h5oA10 ARG 33 H 0.08 0.04 -0.08 -0.55 8.46 7.95 1h5oA10 ARG 33 HA -0.15 0.27 0.75 -0.75 4.34 4.45 1h5oA10 ARG 33 HB2 0.15 -0.04 0.10 -0.04 1.90 2.07 1h5oA10 ARG 33 HB3 0.11 0.00 0.21 -0.04 1.80 2.08 1h5oA10 ARG 33 HG2 -0.12 0.09 -0.05 -0.04 1.67 1.55 1h5oA10 ARG 33 HG3 0.18 -0.08 -0.10 -0.04 1.67 1.64 1h5oA10 ARG 33 HD2 0.14 -0.02 0.02 -0.04 3.22 3.31 1h5oA10 ARG 33 HD3 0.08 0.02 0.03 -0.04 3.22 3.30 1h5oA10 TRP 34 H 0.17 0.30 -0.60 -0.55 7.97 7.30 1h5oA10 TRP 34 HA 0.02 0.12 0.87 -0.75 4.62 4.87 1h5oA10 TRP 34 HB2 0.02 -0.16 -0.04 -0.04 3.23 3.02 1h5oA10 TRP 34 HB3 0.03 0.13 -0.14 -0.04 3.23 3.21 1h5oA10 TRP 34 HD1 0.03 0.16 -0.53 -0.04 7.22 6.84 1h5oA10 TRP 34 HE1 0.04 0.02 -0.04 -0.04 10.20 10.17 1h5oA10 TRP 34 HE3 -0.01 -0.04 -0.17 -0.04 7.59 7.34 1h5oA10 TRP 34 HZ2 0.03 0.01 -0.03 -0.04 7.44 7.40 1h5oA10 TRP 34 HZ3 -0.02 0.04 -0.08 -0.04 7.13 7.02 1h5oA10 TRP 34 HH2 0.01 0.03 -0.04 -0.04 7.19 7.15 1h5oA10 LYS 35 H 0.13 0.63 0.22 -0.55 8.42 8.85 1h5oA10 LYS 35 HA 0.11 0.43 0.85 -0.75 4.32 4.96 1h5oA10 LYS 35 HB2 0.06 0.12 0.02 -0.04 1.87 2.03 1h5oA10 LYS 35 HB3 0.04 -0.04 -0.10 -0.04 1.79 1.64 1h5oA10 LYS 35 HG2 0.03 0.11 -0.08 -0.04 1.46 1.48 1h5oA10 LYS 35 HG3 0.09 -0.14 -0.08 -0.04 1.46 1.29 1h5oA10 LYS 35 HD2 -0.03 0.08 -0.05 -0.04 1.69 1.65 1h5oA10 LYS 35 HD3 -0.01 -0.07 -0.10 -0.04 1.68 1.45 1h5oA10 LYS 35 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.85 1h5oA10 LYS 35 HE3 -0.01 0.04 0.02 -0.04 2.99 2.99 1h5oA10 CYS 36 H 0.15 0.45 0.04 -0.55 8.50 8.59 1h5oA10 CYS 36 HA 0.18 0.23 0.77 -0.75 4.58 5.01 1h5oA10 CYS 36 HB2 0.16 -0.14 -0.10 -0.04 2.97 2.84 1h5oA10 CYS 36 HB3 0.33 -0.04 0.10 -0.04 2.97 3.32 1h5oA10 CYS 37 H 0.28 0.57 0.20 -0.55 8.50 9.00 1h5oA10 CYS 37 HA -0.00 0.08 0.55 -0.75 4.58 4.46 1h5oA10 CYS 37 HB2 0.02 0.02 0.04 -0.04 2.97 3.01 1h5oA10 CYS 37 HB3 0.21 -0.04 0.07 -0.04 2.97 3.17 1h5oA10 LYS 38 H -0.08 0.54 0.31 -0.55 8.42 8.64 1h5oA10 LYS 38 HA 0.04 0.12 0.61 -0.75 4.32 4.33 1h5oA10 LYS 38 HB2 -0.23 -0.08 -0.08 -0.04 1.87 1.43 1h5oA10 LYS 38 HB3 -0.10 0.11 0.18 -0.04 1.79 1.93 1h5oA10 LYS 38 HG2 -0.01 0.06 -0.02 -0.04 1.46 1.45 1h5oA10 LYS 38 HG3 -0.09 -0.06 -0.05 -0.04 1.46 1.22 1h5oA10 LYS 38 HD2 -0.01 0.02 -0.61 -0.04 1.69 1.05 1h5oA10 LYS 38 HD3 -0.01 -0.03 -0.14 -0.04 1.68 1.46 1h5oA10 LYS 38 HE2 -0.05 0.06 0.03 -0.04 2.99 2.99 1h5oA10 LYS 38 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1h5oA10 LYS 39 H 0.08 0.21 0.26 -0.55 8.42 8.42 1h5oA10 LYS 39 HA 0.02 0.27 0.94 -0.75 4.32 4.79 1h5oA10 LYS 39 HB2 0.06 -0.00 -0.02 -0.04 1.87 1.86 1h5oA10 LYS 39 HB3 0.10 0.03 -0.12 -0.04 1.79 1.75 1h5oA10 LYS 39 HG2 0.13 0.02 0.03 -0.04 1.46 1.60 1h5oA10 LYS 39 HG3 0.08 -0.09 -0.16 -0.04 1.46 1.26 1h5oA10 LYS 39 HD2 0.21 -0.03 -0.06 -0.04 1.69 1.77 1h5oA10 LYS 39 HD3 0.18 0.03 -0.16 -0.04 1.68 1.69 1h5oA10 LYS 39 HE2 0.06 -0.02 -0.08 -0.04 2.99 2.91 1h5oA10 LYS 39 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.88 1h5oA10 GLY 40 H 0.06 0.09 -0.05 -0.55 8.43 7.98 1h5oA10 GLY 40 HA2 0.02 0.05 0.49 -0.51 4.01 4.06 1h5oA10 GLY 40 HA3 0.03 0.09 0.33 -0.51 4.01 3.94 1h5oA10 SER 41 H 0.02 0.17 -0.08 -0.55 8.46 8.03 1h5oA10 SER 41 HA -0.00 0.14 0.66 -0.75 4.49 4.53 1h5oA10 SER 41 HB2 0.00 0.13 -0.14 -0.04 3.95 3.90 1h5oA10 SER 41 HB3 0.00 -0.05 0.09 -0.04 3.93 3.93 1h5oA10 GLY 42 H 0.01 0.07 -0.12 -0.55 8.43 7.85 1h5oA10 GLY 42 HA2 0.05 0.12 0.28 -0.51 4.01 3.95 1h5oA10 GLY 42 HA3 -0.04 0.14 0.17 -0.51 4.01 3.77