============================================================================= 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 26.787 -39.987 10.672 -99.200 -91.000 HIS 5 0.900 30.170 -45.261 5.234 -99.200 -91.000 HIS 10 0.900 28.152 -55.484 6.330 -99.200 -91.000 PHE 12 1.000 30.133 -59.309 8.672 -99.200 -91.000 PHE 25 1.000 38.686 -52.426 12.279 -99.200 -91.000 TRP 32 1.040 26.565 -52.266 24.550 -99.200 -91.000 TRP6 32 1.020 27.896 -50.407 24.706 -99.200 -91.000 TRP 34 1.040 24.962 -57.166 16.497 -99.200 -91.000 TRP6 34 1.020 23.729 -56.565 14.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h5oA15 TYR 1 HA -0.10 -0.07 0.15 -0.75 4.56 3.80 1h5oA15 TYR 1 HB2 -0.12 0.03 0.10 -0.04 3.06 3.02 1h5oA15 TYR 1 HB3 -0.10 0.01 0.07 -0.04 2.98 2.91 1h5oA15 TYR 1 HD2 -0.02 -0.00 0.04 -0.04 7.15 7.13 1h5oA15 TYR 1 HE2 -0.01 0.01 -0.00 -0.04 6.85 6.81 1h5oA15 LYS 2 H -0.05 -0.01 0.06 -0.55 8.42 7.86 1h5oA15 LYS 2 HA -0.08 0.21 0.76 -0.75 4.32 4.46 1h5oA15 LYS 2 HB2 -0.43 0.12 -0.42 -0.04 1.87 1.11 1h5oA15 LYS 2 HB3 -0.16 -0.09 -0.00 -0.04 1.79 1.49 1h5oA15 LYS 2 HG2 -0.14 -0.00 -0.06 -0.04 1.46 1.22 1h5oA15 LYS 2 HG3 -0.09 -0.02 -0.13 -0.04 1.46 1.18 1h5oA15 LYS 2 HD2 -0.11 0.02 0.13 -0.04 1.69 1.70 1h5oA15 LYS 2 HD3 -0.26 0.05 0.01 -0.04 1.68 1.44 1h5oA15 LYS 2 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1h5oA15 LYS 2 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 1h5oA15 GLN 3 H -0.06 0.19 0.08 -0.55 8.47 8.13 1h5oA15 GLN 3 HA -0.06 0.21 0.34 -0.75 4.36 4.10 1h5oA15 GLN 3 HB2 -0.04 0.10 0.06 -0.04 2.15 2.23 1h5oA15 GLN 3 HB3 -0.04 -0.18 0.04 -0.04 2.02 1.80 1h5oA15 GLN 3 HG2 -0.10 -0.03 -0.18 -0.04 2.40 2.05 1h5oA15 GLN 3 HG3 -0.05 0.05 -0.00 -0.04 2.39 2.35 1h5oA15 GLN 3 HE21 -0.00 -0.03 -0.07 -0.04 6.97 6.82 1h5oA15 GLN 3 HE22 0.01 0.08 -0.03 -0.04 7.69 7.72 1h5oA15 CYS 4 H -0.04 0.03 0.05 -0.55 8.50 7.99 1h5oA15 CYS 4 HA -0.22 0.22 0.51 -0.75 4.58 4.34 1h5oA15 CYS 4 HB2 -0.07 -0.22 0.04 -0.04 2.97 2.68 1h5oA15 CYS 4 HB3 -0.01 0.09 -0.07 -0.04 2.97 2.95 1h5oA15 HIS 5 H 0.08 -0.06 -0.21 -0.55 8.41 7.68 1h5oA15 HIS 5 HA -0.00 0.14 0.31 -0.75 4.63 4.32 1h5oA15 HIS 5 HB2 0.01 -0.04 0.02 -0.04 3.26 3.22 1h5oA15 HIS 5 HB3 0.01 -0.00 -0.19 -0.04 3.20 2.97 1h5oA15 HIS 5 HD2 0.03 0.01 0.03 -0.04 6.97 7.00 1h5oA15 HIS 5 HE1 0.04 0.01 -0.04 -0.04 7.75 7.71 1h5oA15 LYS 6 H 0.02 0.10 -0.51 -0.55 8.42 7.48 1h5oA15 LYS 6 HA -0.08 0.11 0.49 -0.75 4.32 4.09 1h5oA15 LYS 6 HB2 0.01 -0.04 0.06 -0.04 1.87 1.85 1h5oA15 LYS 6 HB3 -0.03 0.14 0.07 -0.04 1.79 1.94 1h5oA15 LYS 6 HG2 -0.02 0.01 -0.06 -0.04 1.46 1.35 1h5oA15 LYS 6 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 1h5oA15 LYS 6 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.60 1h5oA15 LYS 6 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 1h5oA15 LYS 6 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 1h5oA15 LYS 6 HE3 -0.03 0.10 -0.01 -0.04 2.99 3.01 1h5oA15 LYS 7 H -0.07 0.07 -0.40 -0.55 8.42 7.46 1h5oA15 LYS 7 HA -0.04 0.09 0.64 -0.75 4.32 4.25 1h5oA15 LYS 7 HB2 -0.20 -0.07 0.13 -0.04 1.87 1.69 1h5oA15 LYS 7 HB3 -0.08 -0.00 -0.02 -0.04 1.79 1.65 1h5oA15 LYS 7 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.34 1h5oA15 LYS 7 HG3 -0.08 0.15 0.09 -0.04 1.46 1.57 1h5oA15 LYS 7 HD2 -0.24 -0.05 -0.04 -0.04 1.69 1.33 1h5oA15 LYS 7 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.55 1h5oA15 LYS 7 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1h5oA15 LYS 7 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.90 1h5oA15 GLY 8 H -0.09 0.39 -0.02 -0.55 8.43 8.17 1h5oA15 GLY 8 HA2 -0.00 0.15 0.81 -0.51 4.01 4.46 1h5oA15 GLY 8 HA3 -0.04 0.02 0.25 -0.51 4.01 3.73 1h5oA15 GLY 9 H 0.02 0.25 0.15 -0.55 8.43 8.30 1h5oA15 GLY 9 HA2 0.09 0.01 0.36 -0.51 4.01 3.96 1h5oA15 GLY 9 HA3 0.14 0.17 0.49 -0.51 4.01 4.29 1h5oA15 HIS 10 H 0.25 0.43 0.32 -0.55 8.41 8.87 1h5oA15 HIS 10 HA 0.01 0.13 0.88 -0.75 4.63 4.90 1h5oA15 HIS 10 HB2 0.03 0.03 -0.13 -0.04 3.26 3.15 1h5oA15 HIS 10 HB3 0.07 0.02 0.04 -0.04 3.20 3.29 1h5oA15 HIS 10 HD2 -0.03 0.02 0.08 -0.04 6.97 7.00 1h5oA15 HIS 10 HE1 -0.32 -0.01 0.05 -0.04 7.75 7.43 1h5oA15 CYS 11 H -0.74 0.12 0.17 -0.55 8.50 7.51 1h5oA15 CYS 11 HA 0.01 0.26 0.67 -0.75 4.58 4.76 1h5oA15 CYS 11 HB2 -0.19 -0.01 0.16 -0.04 2.97 2.89 1h5oA15 CYS 11 HB3 0.18 -0.06 0.01 -0.04 2.97 3.06 1h5oA15 PHE 12 H 0.14 0.79 0.43 -0.55 8.34 9.15 1h5oA15 PHE 12 HA -0.25 0.13 0.77 -0.75 4.62 4.51 1h5oA15 PHE 12 HB2 -0.04 0.01 -0.04 -0.04 3.15 3.03 1h5oA15 PHE 12 HB3 -0.12 0.08 -0.04 -0.04 3.06 2.94 1h5oA15 PHE 12 HD2 0.02 0.00 -0.07 -0.04 7.28 7.19 1h5oA15 PHE 12 HE2 0.08 -0.03 -0.04 -0.04 7.38 7.34 1h5oA15 PHE 12 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.21 1h5oA15 PRO 13 HA -1.25 -0.02 0.48 -0.51 4.44 3.13 1h5oA15 PRO 13 HB2 -0.27 -0.03 0.02 -0.04 2.28 1.96 1h5oA15 PRO 13 HB3 -0.47 0.01 0.11 -0.04 2.02 1.63 1h5oA15 PRO 13 HG2 -0.39 0.06 0.07 -0.04 2.03 1.73 1h5oA15 PRO 13 HG3 -1.34 0.02 0.07 -0.04 2.03 0.74 1h5oA15 PRO 13 HD2 -0.18 0.16 0.18 -0.04 3.68 3.79 1h5oA15 PRO 13 HD3 -0.64 0.16 0.17 -0.04 3.65 3.30 1h5oA15 LYS 14 H 0.04 0.21 0.30 -0.55 8.42 8.42 1h5oA15 LYS 14 HA 0.02 0.16 0.32 -0.75 4.32 4.06 1h5oA15 LYS 14 HB2 0.10 0.10 -0.01 -0.04 1.87 2.02 1h5oA15 LYS 14 HB3 0.08 -0.07 0.19 -0.04 1.79 1.96 1h5oA15 LYS 14 HG2 0.01 -0.02 -0.24 -0.04 1.46 1.17 1h5oA15 LYS 14 HG3 0.02 0.03 -0.05 -0.04 1.46 1.41 1h5oA15 LYS 14 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.56 1h5oA15 LYS 14 HD3 0.00 0.05 -0.08 -0.04 1.68 1.61 1h5oA15 LYS 14 HE2 0.05 0.04 0.04 -0.04 2.99 3.08 1h5oA15 LYS 14 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 1h5oA15 GLU 15 H 0.02 0.02 -0.00 -0.55 8.60 8.08 1h5oA15 GLU 15 HA -0.00 0.08 0.30 -0.75 4.29 3.91 1h5oA15 GLU 15 HB2 0.01 0.02 0.04 -0.04 2.09 2.11 1h5oA15 GLU 15 HB3 0.03 -0.01 0.09 -0.04 1.99 2.05 1h5oA15 GLU 15 HG2 -0.00 -0.09 0.02 -0.04 2.34 2.22 1h5oA15 GLU 15 HG3 -0.01 0.06 -0.19 -0.04 2.34 2.16 1h5oA15 LYS 16 H -0.06 -0.03 -0.47 -0.55 8.42 7.31 1h5oA15 LYS 16 HA -0.04 0.05 0.55 -0.75 4.32 4.12 1h5oA15 LYS 16 HB2 -0.07 0.06 -0.06 -0.04 1.87 1.76 1h5oA15 LYS 16 HB3 -0.05 0.02 0.01 -0.04 1.79 1.73 1h5oA15 LYS 16 HG2 -0.06 -0.10 -0.05 -0.04 1.46 1.21 1h5oA15 LYS 16 HG3 -0.05 0.01 -0.02 -0.04 1.46 1.36 1h5oA15 LYS 16 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.63 1h5oA15 LYS 16 HD3 -0.02 0.02 -0.26 -0.04 1.68 1.37 1h5oA15 LYS 16 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1h5oA15 LYS 16 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.91 1h5oA15 ILE 17 H -0.05 0.04 0.11 -0.55 8.25 7.80 1h5oA15 ILE 17 HA -0.07 0.15 0.39 -0.75 4.18 3.90 1h5oA15 ILE 17 HB -0.06 -0.06 0.05 -0.04 1.89 1.78 1h5oA15 ILE 17 HG12 -0.04 0.08 -0.06 -0.04 1.49 1.43 1h5oA15 ILE 17 HG13 -0.04 -0.02 0.05 -0.04 1.21 1.16 1h5oA15 ILE 17 HG23 -0.06 0.04 -0.16 -0.04 0.93 0.71 1h5oA15 ILE 17 HD13 -0.03 -0.01 -0.00 -0.04 0.88 0.79 1h5oA15 CYS 18 H -0.11 0.16 0.12 -0.55 8.50 8.12 1h5oA15 CYS 18 HA -0.34 0.06 0.60 -0.75 4.58 4.15 1h5oA15 CYS 18 HB2 -0.13 -0.02 0.06 -0.04 2.97 2.84 1h5oA15 CYS 18 HB3 -0.20 0.05 -0.10 -0.04 2.97 2.68 1h5oA15 LEU 19 H -0.20 0.20 0.05 -0.55 8.37 7.86 1h5oA15 LEU 19 HA -0.08 0.06 0.77 -0.75 4.35 4.35 1h5oA15 LEU 19 HB2 -0.08 0.06 -0.27 -0.04 1.64 1.31 1h5oA15 LEU 19 HB3 -0.08 -0.00 0.10 -0.04 1.64 1.62 1h5oA15 LEU 19 HG -0.04 -0.02 -0.04 -0.04 1.64 1.50 1h5oA15 LEU 19 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1h5oA15 LEU 19 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.79 1h5oA15 PRO 20 HA -0.05 0.12 0.34 -0.51 4.44 4.33 1h5oA15 PRO 20 HB2 -0.03 0.04 0.00 -0.04 2.28 2.24 1h5oA15 PRO 20 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 1h5oA15 PRO 20 HG2 -0.03 -0.05 0.10 -0.04 2.03 2.01 1h5oA15 PRO 20 HG3 -0.02 0.03 0.11 -0.04 2.03 2.10 1h5oA15 PRO 20 HD2 -0.04 0.08 0.31 -0.04 3.68 4.00 1h5oA15 PRO 20 HD3 -0.03 0.11 0.21 -0.04 3.65 3.90 1h5oA15 PRO 21 HA -0.07 0.18 0.37 -0.51 4.44 4.41 1h5oA15 PRO 21 HB2 -0.05 0.01 0.19 -0.04 2.28 2.38 1h5oA15 PRO 21 HB3 -0.06 0.15 0.11 -0.04 2.02 2.19 1h5oA15 PRO 21 HG2 -0.04 0.03 0.00 -0.04 2.03 1.99 1h5oA15 PRO 21 HG3 -0.04 0.02 0.07 -0.04 2.03 2.04 1h5oA15 PRO 21 HD2 -0.04 0.08 0.12 -0.04 3.68 3.80 1h5oA15 PRO 21 HD3 -0.05 0.11 0.20 -0.04 3.65 3.88 1h5oA15 SER 22 H -0.05 0.31 -0.62 -0.55 8.46 7.56 1h5oA15 SER 22 HA -0.04 0.07 0.40 -0.75 4.49 4.16 1h5oA15 SER 22 HB2 -0.03 0.07 0.07 -0.04 3.95 4.02 1h5oA15 SER 22 HB3 -0.03 -0.09 0.06 -0.04 3.93 3.83 1h5oA15 SER 23 H -0.07 0.14 -0.04 -0.55 8.46 7.95 1h5oA15 SER 23 HA -0.15 0.09 0.79 -0.75 4.49 4.47 1h5oA15 SER 23 HB2 -0.12 0.12 0.09 -0.04 3.95 4.00 1h5oA15 SER 23 HB3 -0.35 -0.06 -0.05 -0.04 3.93 3.43 1h5oA15 ASP 24 H -0.16 0.19 0.04 -0.55 8.40 7.92 1h5oA15 ASP 24 HA -0.04 0.19 1.03 -0.75 4.63 5.05 1h5oA15 ASP 24 HB2 -0.06 -0.02 -0.07 -0.04 2.71 2.52 1h5oA15 ASP 24 HB3 -0.06 -0.03 0.15 -0.04 2.70 2.71 1h5oA15 PHE 25 H 0.12 0.55 0.29 -0.55 8.34 8.76 1h5oA15 PHE 25 HA 0.01 0.06 0.58 -0.75 4.62 4.52 1h5oA15 PHE 25 HB2 0.04 0.10 0.11 -0.04 3.15 3.36 1h5oA15 PHE 25 HB3 0.03 -0.14 -0.02 -0.04 3.06 2.89 1h5oA15 PHE 25 HD2 0.03 -0.01 -0.19 -0.04 7.28 7.07 1h5oA15 PHE 25 HE2 0.02 0.05 -0.13 -0.04 7.38 7.27 1h5oA15 PHE 25 HZ 0.01 0.04 -0.12 -0.04 7.32 7.21 1h5oA15 GLY 26 H 0.21 0.06 0.04 -0.55 8.43 8.19 1h5oA15 GLY 26 HA2 0.03 -0.03 0.38 -0.51 4.01 3.88 1h5oA15 GLY 26 HA3 0.04 0.25 0.58 -0.51 4.01 4.37 1h5oA15 LYS 27 H -0.03 0.12 0.11 -0.55 8.42 8.07 1h5oA15 LYS 27 HA 0.00 0.19 0.55 -0.75 4.32 4.31 1h5oA15 LYS 27 HB2 -0.07 -0.06 0.25 -0.04 1.87 1.95 1h5oA15 LYS 27 HB3 -0.02 0.05 0.08 -0.04 1.79 1.85 1h5oA15 LYS 27 HG2 -0.27 0.27 0.10 -0.04 1.46 1.52 1h5oA15 LYS 27 HG3 -0.23 -0.08 0.09 -0.04 1.46 1.19 1h5oA15 LYS 27 HD2 -0.38 -0.07 0.08 -0.04 1.69 1.29 1h5oA15 LYS 27 HD3 -0.62 -0.04 0.07 -0.04 1.68 1.05 1h5oA15 LYS 27 HE2 -1.98 -0.08 0.04 -0.04 2.99 0.93 1h5oA15 LYS 27 HE3 -1.67 0.23 0.11 -0.04 2.99 1.62 1h5oA15 MET 28 H 0.04 0.30 0.01 -0.55 8.47 8.28 1h5oA15 MET 28 HA -0.01 0.26 0.81 -0.75 4.52 4.82 1h5oA15 MET 28 HB2 -0.01 0.01 0.02 -0.04 2.15 2.13 1h5oA15 MET 28 HB3 -0.08 -0.13 0.03 -0.04 2.03 1.81 1h5oA15 MET 28 HG2 -0.04 0.07 -0.30 -0.04 2.63 2.32 1h5oA15 MET 28 HG3 0.05 0.12 -0.46 -0.04 2.56 2.24 1h5oA15 MET 28 HE3 -0.55 -0.00 -0.28 -0.04 2.10 1.23 1h5oA15 ASP 29 H -0.01 0.11 0.04 -0.55 8.40 7.99 1h5oA15 ASP 29 HA 0.01 0.30 0.83 -0.75 4.63 5.01 1h5oA15 ASP 29 HB2 0.02 -0.02 0.18 -0.04 2.71 2.84 1h5oA15 ASP 29 HB3 0.01 0.18 0.22 -0.04 2.70 3.07 1h5oA15 CYS 30 H 0.04 0.31 -0.77 -0.55 8.50 7.54 1h5oA15 CYS 30 HA 0.08 0.18 0.80 -0.75 4.58 4.89 1h5oA15 CYS 30 HB2 0.12 0.07 -0.28 -0.04 2.97 2.84 1h5oA15 CYS 30 HB3 0.27 -0.05 -0.11 -0.04 2.97 3.04 1h5oA15 ARG 31 H 0.04 0.08 0.03 -0.55 8.46 8.06 1h5oA15 ARG 31 HA -0.15 0.13 0.38 -0.75 4.34 3.95 1h5oA15 ARG 31 HB2 -1.07 0.06 0.08 -0.04 1.90 0.94 1h5oA15 ARG 31 HB3 -1.33 -0.03 -0.02 -0.04 1.80 0.38 1h5oA15 ARG 31 HG2 -0.35 -0.16 0.08 -0.04 1.67 1.20 1h5oA15 ARG 31 HG3 -0.38 0.07 0.09 -0.04 1.67 1.41 1h5oA15 ARG 31 HD2 -1.11 0.05 0.00 -0.04 3.22 2.12 1h5oA15 ARG 31 HD3 -1.31 -0.01 -0.04 -0.04 3.22 1.82 1h5oA15 TRP 32 H 0.06 0.12 0.14 -0.55 7.97 7.74 1h5oA15 TRP 32 HA -0.03 0.15 0.33 -0.75 4.62 4.31 1h5oA15 TRP 32 HB2 -0.08 0.03 0.16 -0.04 3.23 3.30 1h5oA15 TRP 32 HB3 -0.08 -0.08 0.16 -0.04 3.23 3.19 1h5oA15 TRP 32 HD1 -0.01 -0.03 -0.06 -0.04 7.22 7.08 1h5oA15 TRP 32 HE1 0.00 0.00 -0.02 -0.04 10.20 10.15 1h5oA15 TRP 32 HE3 -0.03 0.01 0.04 -0.04 7.59 7.57 1h5oA15 TRP 32 HZ2 0.00 -0.00 0.01 -0.04 7.44 7.41 1h5oA15 TRP 32 HZ3 -0.01 0.02 0.03 -0.04 7.13 7.12 1h5oA15 TRP 32 HH2 -0.00 0.00 0.02 -0.04 7.19 7.17 1h5oA15 ARG 33 H 0.09 0.02 -0.11 -0.55 8.46 7.90 1h5oA15 ARG 33 HA -0.07 0.26 0.73 -0.75 4.34 4.50 1h5oA15 ARG 33 HB2 0.18 -0.05 0.09 -0.04 1.90 2.07 1h5oA15 ARG 33 HB3 0.15 -0.00 0.21 -0.04 1.80 2.11 1h5oA15 ARG 33 HG2 0.03 0.09 -0.03 -0.04 1.67 1.72 1h5oA15 ARG 33 HG3 0.28 -0.08 -0.06 -0.04 1.67 1.76 1h5oA15 ARG 33 HD2 0.15 -0.02 0.02 -0.04 3.22 3.32 1h5oA15 ARG 33 HD3 0.12 0.01 0.03 -0.04 3.22 3.33 1h5oA15 TRP 34 H 0.16 0.41 -0.79 -0.55 7.97 7.20 1h5oA15 TRP 34 HA 0.02 0.02 0.92 -0.75 4.62 4.82 1h5oA15 TRP 34 HB2 0.02 -0.08 -0.04 -0.04 3.23 3.09 1h5oA15 TRP 34 HB3 0.03 0.11 -0.00 -0.04 3.23 3.32 1h5oA15 TRP 34 HD1 0.04 0.16 -0.56 -0.04 7.22 6.82 1h5oA15 TRP 34 HE1 0.04 0.03 -0.04 -0.04 10.20 10.19 1h5oA15 TRP 34 HE3 -0.02 -0.03 -0.09 -0.04 7.59 7.41 1h5oA15 TRP 34 HZ2 0.03 0.02 -0.01 -0.04 7.44 7.43 1h5oA15 TRP 34 HZ3 -0.04 0.05 -0.04 -0.04 7.13 7.05 1h5oA15 TRP 34 HH2 0.00 0.03 -0.02 -0.04 7.19 7.17 1h5oA15 LYS 35 H 0.24 0.56 0.24 -0.55 8.42 8.91 1h5oA15 LYS 35 HA 0.12 0.32 0.77 -0.75 4.32 4.78 1h5oA15 LYS 35 HB2 0.10 0.29 0.11 -0.04 1.87 2.33 1h5oA15 LYS 35 HB3 0.08 -0.01 -0.25 -0.04 1.79 1.57 1h5oA15 LYS 35 HG2 0.08 -0.01 -0.27 -0.04 1.46 1.22 1h5oA15 LYS 35 HG3 0.13 -0.10 -0.24 -0.04 1.46 1.22 1h5oA15 LYS 35 HD2 0.04 -0.02 -0.09 -0.04 1.69 1.57 1h5oA15 LYS 35 HD3 0.03 -0.04 -0.07 -0.04 1.68 1.55 1h5oA15 LYS 35 HE2 -0.01 0.30 0.00 -0.04 2.99 3.23 1h5oA15 LYS 35 HE3 -0.02 -0.14 -0.11 -0.04 2.99 2.68 1h5oA15 CYS 36 H 0.18 0.42 0.05 -0.55 8.50 8.60 1h5oA15 CYS 36 HA 0.20 0.32 1.03 -0.75 4.58 5.38 1h5oA15 CYS 36 HB2 0.07 -0.15 -0.12 -0.04 2.97 2.73 1h5oA15 CYS 36 HB3 0.11 -0.01 -0.06 -0.04 2.97 2.98 1h5oA15 CYS 37 H 0.36 0.50 0.34 -0.55 8.50 9.15 1h5oA15 CYS 37 HA 0.18 0.27 1.13 -0.75 4.58 5.40 1h5oA15 CYS 37 HB2 0.17 -0.01 0.06 -0.04 2.97 3.15 1h5oA15 CYS 37 HB3 -0.01 0.02 0.03 -0.04 2.97 2.97 1h5oA15 LYS 38 H 0.09 0.47 0.27 -0.55 8.42 8.70 1h5oA15 LYS 38 HA 0.15 0.04 0.86 -0.75 4.32 4.61 1h5oA15 LYS 38 HB2 0.41 0.01 -0.18 -0.04 1.87 2.06 1h5oA15 LYS 38 HB3 0.23 -0.01 0.02 -0.04 1.79 1.98 1h5oA15 LYS 38 HG2 0.11 0.23 -0.07 -0.04 1.46 1.69 1h5oA15 LYS 38 HG3 0.14 0.09 0.12 -0.04 1.46 1.78 1h5oA15 LYS 38 HD2 0.13 -0.04 -0.04 -0.04 1.69 1.70 1h5oA15 LYS 38 HD3 0.35 -0.05 -0.07 -0.04 1.68 1.87 1h5oA15 LYS 38 HE2 0.09 0.00 -0.13 -0.04 2.99 2.90 1h5oA15 LYS 38 HE3 0.07 0.02 -0.17 -0.04 2.99 2.87 1h5oA15 LYS 39 H 0.07 0.10 0.14 -0.55 8.42 8.17 1h5oA15 LYS 39 HA 0.00 0.12 0.71 -0.75 4.32 4.39 1h5oA15 LYS 39 HB2 0.00 -0.07 0.17 -0.04 1.87 1.93 1h5oA15 LYS 39 HB3 0.01 0.04 0.11 -0.04 1.79 1.92 1h5oA15 LYS 39 HG2 0.04 0.00 0.07 -0.04 1.46 1.52 1h5oA15 LYS 39 HG3 0.02 0.01 -0.20 -0.04 1.46 1.25 1h5oA15 LYS 39 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1h5oA15 LYS 39 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1h5oA15 LYS 39 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 1h5oA15 LYS 39 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1h5oA15 GLY 40 H -0.00 0.09 0.17 -0.55 8.43 8.15 1h5oA15 GLY 40 HA2 0.01 0.25 0.83 -0.51 4.01 4.59 1h5oA15 GLY 40 HA3 0.00 0.01 0.27 -0.51 4.01 3.79 1h5oA15 SER 41 H 0.00 0.17 0.06 -0.55 8.46 8.15 1h5oA15 SER 41 HA -0.01 0.17 0.58 -0.75 4.49 4.48 1h5oA15 SER 41 HB2 -0.01 0.03 0.17 -0.04 3.95 4.10 1h5oA15 SER 41 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.95 1h5oA15 GLY 42 H -0.02 0.41 -0.70 -0.55 8.43 7.57 1h5oA15 GLY 42 HA2 -0.03 0.20 0.63 -0.51 4.01 4.31 1h5oA15 GLY 42 HA3 -0.05 0.11 0.07 -0.51 4.01 3.63