============================================================================= 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 29.485 -44.312 6.760 -99.200 -91.000 HIS 5 0.900 33.628 -45.477 4.487 -99.200 -91.000 HIS 10 0.900 28.110 -53.572 7.005 -99.200 -91.000 PHE 12 1.000 30.351 -58.029 8.457 -99.200 -91.000 PHE 25 1.000 39.422 -52.938 12.171 -99.200 -91.000 TRP 32 1.040 24.849 -53.703 24.405 -99.200 -91.000 TRP6 32 1.020 26.380 -52.416 25.534 -99.200 -91.000 TRP 34 1.040 25.136 -56.525 15.553 -99.200 -91.000 TRP6 34 1.020 24.643 -56.181 13.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h5oA12 TYR 1 HA 0.03 0.01 0.23 -0.75 4.56 4.07 1h5oA12 TYR 1 HB2 -0.05 0.04 0.08 -0.04 3.06 3.09 1h5oA12 TYR 1 HB3 -0.04 -0.04 0.08 -0.04 2.98 2.94 1h5oA12 TYR 1 HD2 -0.04 -0.01 -0.10 -0.04 7.15 6.96 1h5oA12 TYR 1 HE2 -0.21 0.03 -0.04 -0.04 6.85 6.58 1h5oA12 LYS 2 H 0.12 0.25 0.12 -0.55 8.42 8.36 1h5oA12 LYS 2 HA 0.02 0.10 0.31 -0.75 4.32 3.99 1h5oA12 LYS 2 HB2 0.03 -0.07 0.16 -0.04 1.87 1.96 1h5oA12 LYS 2 HB3 0.03 0.05 0.03 -0.04 1.79 1.86 1h5oA12 LYS 2 HG2 0.11 0.01 0.12 -0.04 1.46 1.65 1h5oA12 LYS 2 HG3 0.05 0.03 0.05 -0.04 1.46 1.55 1h5oA12 LYS 2 HD2 0.07 0.02 0.02 -0.04 1.69 1.75 1h5oA12 LYS 2 HD3 0.21 -0.00 -0.02 -0.04 1.68 1.83 1h5oA12 LYS 2 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1h5oA12 LYS 2 HE3 0.05 0.01 -0.00 -0.04 2.99 3.01 1h5oA12 GLN 3 H -0.01 0.09 -0.02 -0.55 8.47 7.98 1h5oA12 GLN 3 HA -0.05 0.19 0.64 -0.75 4.36 4.39 1h5oA12 GLN 3 HB2 -0.02 0.06 0.01 -0.04 2.15 2.16 1h5oA12 GLN 3 HB3 -0.04 -0.14 -0.03 -0.04 2.02 1.77 1h5oA12 GLN 3 HG2 -0.10 -0.02 -0.18 -0.04 2.40 2.07 1h5oA12 GLN 3 HG3 -0.05 0.05 0.01 -0.04 2.39 2.36 1h5oA12 GLN 3 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.88 1h5oA12 GLN 3 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.66 1h5oA12 CYS 4 H -0.05 0.05 -0.13 -0.55 8.50 7.82 1h5oA12 CYS 4 HA -0.18 0.08 0.23 -0.75 4.58 3.96 1h5oA12 CYS 4 HB2 -0.03 -0.19 0.02 -0.04 2.97 2.73 1h5oA12 CYS 4 HB3 -0.01 0.20 -0.01 -0.04 2.97 3.11 1h5oA12 HIS 5 H -0.09 0.41 -0.31 -0.55 8.41 7.88 1h5oA12 HIS 5 HA -0.13 -0.05 0.49 -0.75 4.63 4.20 1h5oA12 HIS 5 HB2 -0.67 -0.01 0.15 -0.04 3.26 2.70 1h5oA12 HIS 5 HB3 -0.50 0.11 0.04 -0.04 3.20 2.81 1h5oA12 HIS 5 HD2 -0.05 -0.02 -0.01 -0.04 6.97 6.84 1h5oA12 HIS 5 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 1h5oA12 LYS 6 H -0.09 0.21 -0.47 -0.55 8.42 7.51 1h5oA12 LYS 6 HA -0.07 0.04 0.42 -0.75 4.32 3.96 1h5oA12 LYS 6 HB2 -0.09 0.13 0.12 -0.04 1.87 1.98 1h5oA12 LYS 6 HB3 -0.06 -0.03 0.01 -0.04 1.79 1.66 1h5oA12 LYS 6 HG2 -0.03 -0.04 0.05 -0.04 1.46 1.40 1h5oA12 LYS 6 HG3 -0.05 0.15 0.11 -0.04 1.46 1.63 1h5oA12 LYS 6 HD2 -0.05 -0.01 0.09 -0.04 1.69 1.69 1h5oA12 LYS 6 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.59 1h5oA12 LYS 6 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 1h5oA12 LYS 6 HE3 -0.02 0.11 0.05 -0.04 2.99 3.09 1h5oA12 LYS 7 H -0.15 0.14 -0.30 -0.55 8.42 7.56 1h5oA12 LYS 7 HA -0.07 0.10 0.61 -0.75 4.32 4.20 1h5oA12 LYS 7 HB2 -0.32 -0.00 0.03 -0.04 1.87 1.53 1h5oA12 LYS 7 HB3 -0.09 0.00 -0.07 -0.04 1.79 1.60 1h5oA12 LYS 7 HG2 -0.13 0.02 -0.05 -0.04 1.46 1.26 1h5oA12 LYS 7 HG3 -0.23 -0.00 -0.03 -0.04 1.46 1.17 1h5oA12 LYS 7 HD2 -1.00 -0.05 -0.08 -0.04 1.69 0.52 1h5oA12 LYS 7 HD3 -0.28 0.03 -0.07 -0.04 1.68 1.32 1h5oA12 LYS 7 HE2 -0.10 0.01 -0.04 -0.04 2.99 2.82 1h5oA12 LYS 7 HE3 -0.20 -0.02 -0.05 -0.04 2.99 2.68 1h5oA12 GLY 8 H -0.12 0.51 -0.00 -0.55 8.43 8.27 1h5oA12 GLY 8 HA2 -0.07 0.17 0.82 -0.51 4.01 4.41 1h5oA12 GLY 8 HA3 -0.22 0.07 0.24 -0.51 4.01 3.59 1h5oA12 GLY 9 H 0.01 0.29 0.06 -0.55 8.43 8.24 1h5oA12 GLY 9 HA2 0.23 0.13 0.17 -0.51 4.01 4.03 1h5oA12 GLY 9 HA3 0.17 -0.09 0.71 -0.51 4.01 4.29 1h5oA12 HIS 10 H 0.32 0.10 0.26 -0.55 8.41 8.54 1h5oA12 HIS 10 HA 0.04 0.17 0.82 -0.75 4.63 4.91 1h5oA12 HIS 10 HB2 0.04 -0.02 0.03 -0.04 3.26 3.27 1h5oA12 HIS 10 HB3 -0.19 0.01 0.07 -0.04 3.20 3.05 1h5oA12 HIS 10 HD2 0.05 0.01 0.03 -0.04 6.97 7.01 1h5oA12 HIS 10 HE1 -0.02 -0.01 0.06 -0.04 7.75 7.74 1h5oA12 CYS 11 H -0.75 0.12 0.18 -0.55 8.50 7.50 1h5oA12 CYS 11 HA 0.06 0.18 0.71 -0.75 4.58 4.77 1h5oA12 CYS 11 HB2 -0.01 -0.03 0.13 -0.04 2.97 3.02 1h5oA12 CYS 11 HB3 0.35 -0.04 -0.04 -0.04 2.97 3.21 1h5oA12 PHE 12 H 0.16 0.92 0.43 -0.55 8.34 9.30 1h5oA12 PHE 12 HA -0.37 0.13 0.79 -0.75 4.62 4.41 1h5oA12 PHE 12 HB2 -0.08 0.04 -0.06 -0.04 3.15 3.00 1h5oA12 PHE 12 HB3 -0.20 0.04 0.01 -0.04 3.06 2.88 1h5oA12 PHE 12 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.19 1h5oA12 PHE 12 HE2 0.05 -0.06 -0.01 -0.04 7.38 7.31 1h5oA12 PHE 12 HZ 0.01 -0.06 -0.02 -0.04 7.32 7.20 1h5oA12 PRO 13 HA -1.34 -0.01 0.40 -0.51 4.44 2.98 1h5oA12 PRO 13 HB2 -0.31 -0.01 0.03 -0.04 2.28 1.95 1h5oA12 PRO 13 HB3 -0.43 0.00 0.09 -0.04 2.02 1.64 1h5oA12 PRO 13 HG2 -0.37 0.05 0.06 -0.04 2.03 1.73 1h5oA12 PRO 13 HG3 -1.26 0.02 0.06 -0.04 2.03 0.80 1h5oA12 PRO 13 HD2 -0.25 0.15 0.16 -0.04 3.68 3.70 1h5oA12 PRO 13 HD3 -0.84 0.15 0.20 -0.04 3.65 3.13 1h5oA12 LYS 14 H -0.10 0.50 0.47 -0.55 8.42 8.73 1h5oA12 LYS 14 HA -0.05 0.15 0.42 -0.75 4.32 4.10 1h5oA12 LYS 14 HB2 0.00 -0.04 -0.25 -0.04 1.87 1.54 1h5oA12 LYS 14 HB3 -0.02 -0.02 0.11 -0.04 1.79 1.82 1h5oA12 LYS 14 HG2 -0.04 0.00 -0.26 -0.04 1.46 1.13 1h5oA12 LYS 14 HG3 -0.03 0.02 -0.06 -0.04 1.46 1.34 1h5oA12 LYS 14 HD2 -0.09 0.04 -0.12 -0.04 1.69 1.47 1h5oA12 LYS 14 HD3 -0.09 -0.04 -0.07 -0.04 1.68 1.45 1h5oA12 LYS 14 HE2 -0.05 -0.00 -0.08 -0.04 2.99 2.82 1h5oA12 LYS 14 HE3 -0.05 -0.00 -0.06 -0.04 2.99 2.84 1h5oA12 GLU 15 H -0.05 0.07 0.03 -0.55 8.60 8.11 1h5oA12 GLU 15 HA -0.03 0.06 0.29 -0.75 4.29 3.86 1h5oA12 GLU 15 HB2 -0.01 0.01 0.06 -0.04 2.09 2.11 1h5oA12 GLU 15 HB3 -0.00 -0.02 0.11 -0.04 1.99 2.04 1h5oA12 GLU 15 HG2 -0.05 -0.10 -0.00 -0.04 2.34 2.15 1h5oA12 GLU 15 HG3 -0.03 0.04 -0.21 -0.04 2.34 2.11 1h5oA12 LYS 16 H -0.09 0.00 -0.58 -0.55 8.42 7.20 1h5oA12 LYS 16 HA -0.05 0.10 0.68 -0.75 4.32 4.29 1h5oA12 LYS 16 HB2 -0.11 0.06 -0.07 -0.04 1.87 1.71 1h5oA12 LYS 16 HB3 -0.08 0.01 0.03 -0.04 1.79 1.71 1h5oA12 LYS 16 HG2 -0.05 0.03 -0.12 -0.04 1.46 1.28 1h5oA12 LYS 16 HG3 -0.07 -0.11 -0.11 -0.04 1.46 1.13 1h5oA12 LYS 16 HD2 -0.05 0.02 -0.02 -0.04 1.69 1.61 1h5oA12 LYS 16 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.54 1h5oA12 LYS 16 HE2 -0.11 -0.06 -0.01 -0.04 2.99 2.76 1h5oA12 LYS 16 HE3 -0.10 0.07 -0.03 -0.04 2.99 2.89 1h5oA12 ILE 17 H -0.07 0.04 0.10 -0.55 8.25 7.77 1h5oA12 ILE 17 HA -0.07 0.14 0.43 -0.75 4.18 3.93 1h5oA12 ILE 17 HB -0.06 -0.06 0.07 -0.04 1.89 1.80 1h5oA12 ILE 17 HG12 -0.05 0.06 -0.04 -0.04 1.49 1.42 1h5oA12 ILE 17 HG13 -0.05 -0.01 -0.00 -0.04 1.21 1.11 1h5oA12 ILE 17 HG23 -0.06 0.00 -0.23 -0.04 0.93 0.59 1h5oA12 ILE 17 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.78 1h5oA12 CYS 18 H -0.09 0.17 0.13 -0.55 8.50 8.16 1h5oA12 CYS 18 HA -0.20 0.08 0.73 -0.75 4.58 4.44 1h5oA12 CYS 18 HB2 -0.13 0.04 -0.02 -0.04 2.97 2.81 1h5oA12 CYS 18 HB3 -0.11 0.04 0.01 -0.04 2.97 2.87 1h5oA12 LEU 19 H -0.17 0.16 0.03 -0.55 8.37 7.85 1h5oA12 LEU 19 HA -0.09 0.06 0.75 -0.75 4.35 4.31 1h5oA12 LEU 19 HB2 -0.09 0.02 -0.14 -0.04 1.64 1.40 1h5oA12 LEU 19 HB3 -0.10 0.00 0.11 -0.04 1.64 1.61 1h5oA12 LEU 19 HG -0.06 -0.02 -0.03 -0.04 1.64 1.49 1h5oA12 LEU 19 HD13 -0.06 -0.00 -0.15 -0.04 0.93 0.69 1h5oA12 LEU 19 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.77 1h5oA12 PRO 20 HA -0.06 0.06 0.36 -0.51 4.44 4.28 1h5oA12 PRO 20 HB2 -0.06 -0.08 0.04 -0.04 2.28 2.14 1h5oA12 PRO 20 HB3 -0.05 0.03 0.10 -0.04 2.02 2.06 1h5oA12 PRO 20 HG2 -0.07 -0.03 0.08 -0.04 2.03 1.97 1h5oA12 PRO 20 HG3 -0.05 0.05 0.11 -0.04 2.03 2.10 1h5oA12 PRO 20 HD2 -0.08 0.16 0.33 -0.04 3.68 4.05 1h5oA12 PRO 20 HD3 -0.06 0.07 0.19 -0.04 3.65 3.81 1h5oA12 PRO 21 HA -0.07 0.25 0.35 -0.51 4.44 4.46 1h5oA12 PRO 21 HB2 -0.05 -0.03 0.03 -0.04 2.28 2.20 1h5oA12 PRO 21 HB3 -0.05 0.04 0.07 -0.04 2.02 2.04 1h5oA12 PRO 21 HG2 -0.04 0.01 0.08 -0.04 2.03 2.04 1h5oA12 PRO 21 HG3 -0.05 0.10 0.07 -0.04 2.03 2.11 1h5oA12 PRO 21 HD2 -0.05 0.05 0.21 -0.04 3.68 3.85 1h5oA12 PRO 21 HD3 -0.06 0.09 0.23 -0.04 3.65 3.88 1h5oA12 SER 22 H -0.06 0.07 -0.11 -0.55 8.46 7.81 1h5oA12 SER 22 HA -0.06 0.08 0.33 -0.75 4.49 4.08 1h5oA12 SER 22 HB2 -0.05 -0.01 0.05 -0.04 3.95 3.89 1h5oA12 SER 22 HB3 -0.05 0.02 0.02 -0.04 3.93 3.89 1h5oA12 SER 23 H -0.10 0.08 -0.36 -0.55 8.46 7.53 1h5oA12 SER 23 HA -0.20 0.08 0.67 -0.75 4.49 4.29 1h5oA12 SER 23 HB2 -0.11 0.07 0.23 -0.04 3.95 4.10 1h5oA12 SER 23 HB3 -0.15 0.09 0.19 -0.04 3.93 4.02 1h5oA12 ASP 24 H -0.27 0.48 0.05 -0.55 8.40 8.11 1h5oA12 ASP 24 HA -0.28 0.02 0.93 -0.75 4.63 4.54 1h5oA12 ASP 24 HB2 -0.12 0.15 -0.35 -0.04 2.71 2.35 1h5oA12 ASP 24 HB3 -0.11 -0.00 -0.03 -0.04 2.70 2.52 1h5oA12 PHE 25 H -0.01 0.60 0.34 -0.55 8.34 8.71 1h5oA12 PHE 25 HA 0.01 0.15 0.90 -0.75 4.62 4.92 1h5oA12 PHE 25 HB2 0.04 0.00 -0.15 -0.04 3.15 3.01 1h5oA12 PHE 25 HB3 0.02 -0.11 -0.04 -0.04 3.06 2.88 1h5oA12 PHE 25 HD2 0.02 -0.03 -0.24 -0.04 7.28 7.00 1h5oA12 PHE 25 HE2 0.01 0.02 -0.22 -0.04 7.38 7.15 1h5oA12 PHE 25 HZ -0.00 0.04 -0.16 -0.04 7.32 7.16 1h5oA12 GLY 26 H 0.18 0.09 0.06 -0.55 8.43 8.21 1h5oA12 GLY 26 HA2 0.05 -0.00 0.37 -0.51 4.01 3.91 1h5oA12 GLY 26 HA3 0.05 0.21 0.38 -0.51 4.01 4.14 1h5oA12 LYS 27 H 0.02 0.14 0.10 -0.55 8.42 8.13 1h5oA12 LYS 27 HA 0.05 0.19 0.72 -0.75 4.32 4.52 1h5oA12 LYS 27 HB2 0.01 -0.05 0.25 -0.04 1.87 2.03 1h5oA12 LYS 27 HB3 0.02 0.06 0.12 -0.04 1.79 1.95 1h5oA12 LYS 27 HG2 -0.05 0.26 0.06 -0.04 1.46 1.69 1h5oA12 LYS 27 HG3 -0.06 -0.10 0.06 -0.04 1.46 1.32 1h5oA12 LYS 27 HD2 -0.11 -0.08 0.07 -0.04 1.69 1.53 1h5oA12 LYS 27 HD3 -0.13 0.02 0.08 -0.04 1.68 1.61 1h5oA12 LYS 27 HE2 -0.40 0.23 0.12 -0.04 2.99 2.90 1h5oA12 LYS 27 HE3 -0.27 -0.09 0.03 -0.04 2.99 2.63 1h5oA12 MET 28 H 0.06 0.38 -0.03 -0.55 8.47 8.34 1h5oA12 MET 28 HA 0.00 0.18 0.49 -0.75 4.52 4.44 1h5oA12 MET 28 HB2 0.02 0.00 0.04 -0.04 2.15 2.18 1h5oA12 MET 28 HB3 -0.04 -0.07 0.02 -0.04 2.03 1.90 1h5oA12 MET 28 HG2 -0.04 0.04 -0.17 -0.04 2.63 2.42 1h5oA12 MET 28 HG3 0.07 0.07 -0.27 -0.04 2.56 2.39 1h5oA12 MET 28 HE3 -0.33 -0.00 -0.20 -0.04 2.10 1.53 1h5oA12 ASP 29 H 0.01 0.11 -0.03 -0.55 8.40 7.94 1h5oA12 ASP 29 HA 0.03 0.31 0.89 -0.75 4.63 5.10 1h5oA12 ASP 29 HB2 0.01 -0.16 0.11 -0.04 2.71 2.62 1h5oA12 ASP 29 HB3 0.02 0.05 0.20 -0.04 2.70 2.93 1h5oA12 CYS 30 H 0.05 0.25 -0.52 -0.55 8.50 7.74 1h5oA12 CYS 30 HA 0.03 0.19 0.77 -0.75 4.58 4.82 1h5oA12 CYS 30 HB2 0.11 0.14 -0.22 -0.04 2.97 2.96 1h5oA12 CYS 30 HB3 0.21 -0.10 -0.16 -0.04 2.97 2.88 1h5oA12 ARG 31 H 0.03 0.07 0.02 -0.55 8.46 8.03 1h5oA12 ARG 31 HA -0.05 0.16 0.51 -0.75 4.34 4.20 1h5oA12 ARG 31 HB2 -0.56 0.06 0.06 -0.04 1.90 1.42 1h5oA12 ARG 31 HB3 -0.69 -0.02 -0.00 -0.04 1.80 1.04 1h5oA12 ARG 31 HG2 -0.14 -0.14 0.09 -0.04 1.67 1.43 1h5oA12 ARG 31 HG3 -0.19 0.07 0.10 -0.04 1.67 1.60 1h5oA12 ARG 31 HD2 -0.69 0.05 -0.00 -0.04 3.22 2.54 1h5oA12 ARG 31 HD3 -1.02 -0.00 -0.03 -0.04 3.22 2.13 1h5oA12 TRP 32 H 0.17 0.12 0.14 -0.55 7.97 7.85 1h5oA12 TRP 32 HA 0.02 0.15 0.35 -0.75 4.62 4.38 1h5oA12 TRP 32 HB2 -0.02 0.04 0.15 -0.04 3.23 3.36 1h5oA12 TRP 32 HB3 -0.01 -0.08 0.18 -0.04 3.23 3.27 1h5oA12 TRP 32 HD1 0.03 -0.04 -0.04 -0.04 7.22 7.14 1h5oA12 TRP 32 HE1 0.03 0.00 -0.03 -0.04 10.20 10.16 1h5oA12 TRP 32 HE3 0.01 0.01 0.06 -0.04 7.59 7.62 1h5oA12 TRP 32 HZ2 0.02 -0.00 -0.00 -0.04 7.44 7.41 1h5oA12 TRP 32 HZ3 0.01 0.02 0.03 -0.04 7.13 7.14 1h5oA12 TRP 32 HH2 0.01 0.00 0.01 -0.04 7.19 7.18 1h5oA12 ARG 33 H 0.20 0.04 -0.09 -0.55 8.46 8.06 1h5oA12 ARG 33 HA -0.19 0.26 0.77 -0.75 4.34 4.42 1h5oA12 ARG 33 HB2 0.28 -0.03 0.09 -0.04 1.90 2.20 1h5oA12 ARG 33 HB3 0.10 -0.03 0.22 -0.04 1.80 2.05 1h5oA12 ARG 33 HG2 -0.14 0.09 -0.05 -0.04 1.67 1.53 1h5oA12 ARG 33 HG3 0.28 -0.06 -0.01 -0.04 1.67 1.84 1h5oA12 ARG 33 HD2 0.08 0.02 0.03 -0.04 3.22 3.31 1h5oA12 ARG 33 HD3 0.18 0.02 0.00 -0.04 3.22 3.39 1h5oA12 TRP 34 H 0.23 0.44 -0.74 -0.55 7.97 7.35 1h5oA12 TRP 34 HA 0.01 -0.01 0.99 -0.75 4.62 4.86 1h5oA12 TRP 34 HB2 0.02 -0.18 -0.03 -0.04 3.23 2.99 1h5oA12 TRP 34 HB3 0.02 0.16 -0.10 -0.04 3.23 3.27 1h5oA12 TRP 34 HD1 0.03 -0.09 -0.72 -0.04 7.22 6.41 1h5oA12 TRP 34 HE1 0.05 0.02 -0.06 -0.04 10.20 10.16 1h5oA12 TRP 34 HE3 -0.03 -0.02 -0.30 -0.04 7.59 7.20 1h5oA12 TRP 34 HZ2 0.05 0.01 -0.03 -0.04 7.44 7.42 1h5oA12 TRP 34 HZ3 -0.03 0.11 -0.09 -0.04 7.13 7.09 1h5oA12 TRP 34 HH2 0.04 0.02 -0.02 -0.04 7.19 7.19 1h5oA12 LYS 35 H 0.14 0.74 0.26 -0.55 8.42 9.01 1h5oA12 LYS 35 HA 0.12 0.13 0.76 -0.75 4.32 4.57 1h5oA12 LYS 35 HB2 0.08 0.34 0.29 -0.04 1.87 2.53 1h5oA12 LYS 35 HB3 0.04 -0.10 -0.19 -0.04 1.79 1.50 1h5oA12 LYS 35 HG2 0.02 -0.05 -0.15 -0.04 1.46 1.24 1h5oA12 LYS 35 HG3 0.07 0.02 -0.23 -0.04 1.46 1.28 1h5oA12 LYS 35 HD2 0.02 0.10 0.00 -0.04 1.69 1.77 1h5oA12 LYS 35 HD3 -0.00 -0.11 -0.04 -0.04 1.68 1.49 1h5oA12 LYS 35 HE2 -0.03 -0.06 0.01 -0.04 2.99 2.86 1h5oA12 LYS 35 HE3 -0.04 0.18 0.06 -0.04 2.99 3.16 1h5oA12 CYS 36 H 0.16 0.51 0.14 -0.55 8.50 8.75 1h5oA12 CYS 36 HA 0.19 0.19 0.90 -0.75 4.58 5.10 1h5oA12 CYS 36 HB2 0.11 -0.16 -0.09 -0.04 2.97 2.79 1h5oA12 CYS 36 HB3 0.25 -0.04 -0.08 -0.04 2.97 3.06 1h5oA12 CYS 37 H 0.33 0.51 0.21 -0.55 8.50 9.00 1h5oA12 CYS 37 HA 0.02 0.06 0.74 -0.75 4.58 4.65 1h5oA12 CYS 37 HB2 0.11 0.06 -0.27 -0.04 2.97 2.83 1h5oA12 CYS 37 HB3 0.19 -0.04 -0.04 -0.04 2.97 3.03 1h5oA12 LYS 38 H -0.11 0.51 0.07 -0.55 8.42 8.34 1h5oA12 LYS 38 HA 0.13 -0.03 0.98 -0.75 4.32 4.64 1h5oA12 LYS 38 HB2 0.32 -0.05 -0.32 -0.04 1.87 1.77 1h5oA12 LYS 38 HB3 0.01 0.02 -0.04 -0.04 1.79 1.74 1h5oA12 LYS 38 HG2 0.05 0.03 -0.34 -0.04 1.46 1.16 1h5oA12 LYS 38 HG3 0.10 -0.09 0.09 -0.04 1.46 1.51 1h5oA12 LYS 38 HD2 0.18 -0.02 -0.33 -0.04 1.69 1.48 1h5oA12 LYS 38 HD3 0.15 -0.05 -0.14 -0.04 1.68 1.60 1h5oA12 LYS 38 HE2 0.04 -0.08 -0.03 -0.04 2.99 2.88 1h5oA12 LYS 38 HE3 0.04 -0.01 0.12 -0.04 2.99 3.10 1h5oA12 LYS 39 H 0.05 0.44 0.05 -0.55 8.42 8.41 1h5oA12 LYS 39 HA -0.04 0.21 0.89 -0.75 4.32 4.64 1h5oA12 LYS 39 HB2 -0.01 -0.11 0.15 -0.04 1.87 1.86 1h5oA12 LYS 39 HB3 -0.04 0.01 0.10 -0.04 1.79 1.82 1h5oA12 LYS 39 HG2 -0.09 0.19 -0.04 -0.04 1.46 1.48 1h5oA12 LYS 39 HG3 -0.07 -0.05 -0.17 -0.04 1.46 1.13 1h5oA12 LYS 39 HD2 -0.08 -0.05 0.01 -0.04 1.69 1.53 1h5oA12 LYS 39 HD3 -0.09 -0.00 0.06 -0.04 1.68 1.61 1h5oA12 LYS 39 HE2 -0.25 -0.07 0.03 -0.04 2.99 2.65 1h5oA12 LYS 39 HE3 -0.23 0.07 0.04 -0.04 2.99 2.83 1h5oA12 GLY 40 H 0.02 0.17 -0.06 -0.55 8.43 8.01 1h5oA12 GLY 40 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 1h5oA12 GLY 40 HA3 0.01 0.18 0.64 -0.51 4.01 4.33 1h5oA12 SER 41 H 0.04 0.19 -0.07 -0.55 8.46 8.07 1h5oA12 SER 41 HA 0.04 0.21 0.35 -0.75 4.49 4.34 1h5oA12 SER 41 HB2 0.03 0.18 0.22 -0.04 3.95 4.34 1h5oA12 SER 41 HB3 0.02 -0.03 0.17 -0.04 3.93 4.05 1h5oA12 GLY 42 H 0.10 0.13 0.02 -0.55 8.43 8.13 1h5oA12 GLY 42 HA2 0.12 0.17 0.17 -0.51 4.01 3.95 1h5oA12 GLY 42 HA3 0.16 0.10 0.22 -0.51 4.01 3.98