============================================================================= 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 26.676 -44.726 6.623 -99.200 -91.000 HIS 5 0.900 31.810 -47.216 3.447 -99.200 -91.000 HIS 10 0.900 31.714 -53.951 5.229 -99.200 -91.000 PHE 12 1.000 30.141 -58.545 9.170 -99.200 -91.000 PHE 25 1.000 39.613 -51.898 13.185 -99.200 -91.000 TRP 32 1.040 27.402 -54.515 25.536 -99.200 -91.000 TRP6 32 1.020 29.372 -53.551 26.219 -99.200 -91.000 TRP 34 1.040 24.883 -56.641 16.670 -99.200 -91.000 TRP6 34 1.020 23.671 -55.757 14.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h5oA1 TYR 1 HA 0.00 -0.08 0.15 -0.75 4.56 3.88 1h5oA1 TYR 1 HB2 -0.04 0.01 0.13 -0.04 3.06 3.12 1h5oA1 TYR 1 HB3 -0.01 0.02 0.08 -0.04 2.98 3.04 1h5oA1 TYR 1 HD2 -0.13 -0.00 0.00 -0.04 7.15 6.98 1h5oA1 TYR 1 HE2 -0.08 0.02 -0.03 -0.04 6.85 6.72 1h5oA1 LYS 2 H -0.19 0.30 0.12 -0.55 8.42 8.09 1h5oA1 LYS 2 HA -0.25 0.16 0.37 -0.75 4.32 3.86 1h5oA1 LYS 2 HB2 -0.28 0.06 0.12 -0.04 1.87 1.73 1h5oA1 LYS 2 HB3 -0.13 -0.06 0.16 -0.04 1.79 1.71 1h5oA1 LYS 2 HG2 -0.12 0.01 0.00 -0.04 1.46 1.31 1h5oA1 LYS 2 HG3 -0.10 0.01 -0.07 -0.04 1.46 1.26 1h5oA1 LYS 2 HD2 -0.22 0.03 0.01 -0.04 1.69 1.47 1h5oA1 LYS 2 HD3 -0.25 0.00 -0.00 -0.04 1.68 1.39 1h5oA1 LYS 2 HE2 -0.09 0.00 -0.00 -0.04 2.99 2.86 1h5oA1 LYS 2 HE3 -0.08 -0.01 -0.00 -0.04 2.99 2.86 1h5oA1 GLN 3 H -0.07 0.11 0.05 -0.55 8.47 8.01 1h5oA1 GLN 3 HA -0.06 0.18 0.55 -0.75 4.36 4.27 1h5oA1 GLN 3 HB2 -0.07 0.09 0.02 -0.04 2.15 2.15 1h5oA1 GLN 3 HB3 -0.07 -0.12 -0.14 -0.04 2.02 1.65 1h5oA1 GLN 3 HG2 -0.12 0.04 -0.07 -0.04 2.40 2.21 1h5oA1 GLN 3 HG3 -0.15 -0.03 -0.22 -0.04 2.39 1.94 1h5oA1 GLN 3 HE21 -0.07 0.04 -0.01 -0.04 6.97 6.90 1h5oA1 GLN 3 HE22 -0.06 0.01 -0.01 -0.04 7.69 7.59 1h5oA1 CYS 4 H -0.03 0.04 -0.18 -0.55 8.50 7.79 1h5oA1 CYS 4 HA -0.08 0.07 0.18 -0.75 4.58 4.00 1h5oA1 CYS 4 HB2 -0.00 0.02 -0.06 -0.04 2.97 2.89 1h5oA1 CYS 4 HB3 -0.05 0.11 -0.33 -0.04 2.97 2.65 1h5oA1 HIS 5 H 0.10 0.11 -0.42 -0.55 8.41 7.65 1h5oA1 HIS 5 HA -0.12 0.10 0.45 -0.75 4.63 4.30 1h5oA1 HIS 5 HB2 0.08 -0.05 0.14 -0.04 3.26 3.39 1h5oA1 HIS 5 HB3 0.08 0.17 0.07 -0.04 3.20 3.47 1h5oA1 HIS 5 HD2 -0.00 -0.02 0.05 -0.04 6.97 6.95 1h5oA1 HIS 5 HE1 0.03 -0.02 -0.00 -0.04 7.75 7.71 1h5oA1 LYS 6 H 0.04 0.14 -0.51 -0.55 8.42 7.54 1h5oA1 LYS 6 HA 0.03 0.06 0.47 -0.75 4.32 4.13 1h5oA1 LYS 6 HB2 0.02 0.07 0.13 -0.04 1.87 2.06 1h5oA1 LYS 6 HB3 -0.02 0.05 0.16 -0.04 1.79 1.93 1h5oA1 LYS 6 HG2 -0.01 0.01 -0.15 -0.04 1.46 1.27 1h5oA1 LYS 6 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1h5oA1 LYS 6 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1h5oA1 LYS 6 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.59 1h5oA1 LYS 6 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1h5oA1 LYS 6 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 1h5oA1 LYS 7 H -0.06 0.30 -0.08 -0.55 8.42 8.03 1h5oA1 LYS 7 HA -0.02 0.07 0.51 -0.75 4.32 4.12 1h5oA1 LYS 7 HB2 -0.11 -0.03 0.02 -0.04 1.87 1.71 1h5oA1 LYS 7 HB3 0.00 -0.00 -0.07 -0.04 1.79 1.69 1h5oA1 LYS 7 HG2 -0.07 0.00 -0.01 -0.04 1.46 1.34 1h5oA1 LYS 7 HG3 -0.12 0.03 0.02 -0.04 1.46 1.36 1h5oA1 LYS 7 HD2 -0.53 -0.04 -0.08 -0.04 1.69 1.00 1h5oA1 LYS 7 HD3 -0.28 0.00 -0.06 -0.04 1.68 1.30 1h5oA1 LYS 7 HE2 -0.17 -0.01 -0.04 -0.04 2.99 2.74 1h5oA1 LYS 7 HE3 -0.27 -0.04 -0.05 -0.04 2.99 2.59 1h5oA1 GLY 8 H -0.04 0.29 -0.09 -0.55 8.43 8.04 1h5oA1 GLY 8 HA2 0.02 0.07 0.78 -0.51 4.01 4.37 1h5oA1 GLY 8 HA3 -0.07 0.06 0.27 -0.51 4.01 3.76 1h5oA1 GLY 9 H -0.17 0.37 0.20 -0.55 8.43 8.29 1h5oA1 GLY 9 HA2 0.10 0.02 0.27 -0.51 4.01 3.88 1h5oA1 GLY 9 HA3 0.08 0.13 0.59 -0.51 4.01 4.30 1h5oA1 HIS 10 H 0.07 0.32 0.20 -0.55 8.41 8.46 1h5oA1 HIS 10 HA -0.11 0.09 0.80 -0.75 4.63 4.66 1h5oA1 HIS 10 HB2 -0.34 0.01 -0.00 -0.04 3.26 2.89 1h5oA1 HIS 10 HB3 -0.46 0.05 -0.01 -0.04 3.20 2.74 1h5oA1 HIS 10 HD2 0.06 -0.00 -0.26 -0.04 6.97 6.72 1h5oA1 HIS 10 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.69 1h5oA1 CYS 11 H -0.13 0.12 0.10 -0.55 8.50 8.04 1h5oA1 CYS 11 HA -0.10 0.19 0.39 -0.75 4.58 4.31 1h5oA1 CYS 11 HB2 0.07 0.01 0.07 -0.04 2.97 3.08 1h5oA1 CYS 11 HB3 0.20 -0.02 -0.16 -0.04 2.97 2.95 1h5oA1 PHE 12 H -0.04 0.72 0.37 -0.55 8.34 8.84 1h5oA1 PHE 12 HA -0.34 0.12 0.77 -0.75 4.62 4.41 1h5oA1 PHE 12 HB2 -0.09 0.07 0.02 -0.04 3.15 3.11 1h5oA1 PHE 12 HB3 -0.17 0.00 0.01 -0.04 3.06 2.86 1h5oA1 PHE 12 HD2 -0.08 -0.02 0.02 -0.04 7.28 7.17 1h5oA1 PHE 12 HE2 -0.02 -0.04 -0.03 -0.04 7.38 7.24 1h5oA1 PHE 12 HZ -0.10 -0.03 -0.07 -0.04 7.32 7.08 1h5oA1 PRO 13 HA -0.50 0.04 0.48 -0.51 4.44 3.94 1h5oA1 PRO 13 HB2 -0.22 -0.09 0.06 -0.04 2.28 2.00 1h5oA1 PRO 13 HB3 -0.22 0.03 0.11 -0.04 2.02 1.90 1h5oA1 PRO 13 HG2 -0.43 0.06 0.08 -0.04 2.03 1.69 1h5oA1 PRO 13 HG3 -1.59 0.03 0.07 -0.04 2.03 0.49 1h5oA1 PRO 13 HD2 -0.28 0.14 0.21 -0.04 3.68 3.71 1h5oA1 PRO 13 HD3 -0.86 0.17 0.17 -0.04 3.65 3.10 1h5oA1 LYS 14 H 0.07 0.33 0.30 -0.55 8.42 8.56 1h5oA1 LYS 14 HA 0.00 0.14 0.36 -0.75 4.32 4.07 1h5oA1 LYS 14 HB2 -0.02 -0.00 0.11 -0.04 1.87 1.93 1h5oA1 LYS 14 HB3 0.01 0.22 0.21 -0.04 1.79 2.20 1h5oA1 LYS 14 HG2 0.01 0.02 -0.24 -0.04 1.46 1.20 1h5oA1 LYS 14 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 1h5oA1 LYS 14 HD2 0.10 0.09 0.15 -0.04 1.69 1.99 1h5oA1 LYS 14 HD3 0.05 -0.29 0.11 -0.04 1.68 1.52 1h5oA1 LYS 14 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 1h5oA1 LYS 14 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 1h5oA1 GLU 15 H -0.02 -0.06 -0.39 -0.55 8.60 7.57 1h5oA1 GLU 15 HA -0.02 0.15 0.53 -0.75 4.29 4.19 1h5oA1 GLU 15 HB2 -0.02 0.01 0.03 -0.04 2.09 2.07 1h5oA1 GLU 15 HB3 0.00 -0.02 0.01 -0.04 1.99 1.94 1h5oA1 GLU 15 HG2 -0.03 -0.11 -0.02 -0.04 2.34 2.14 1h5oA1 GLU 15 HG3 -0.04 0.05 -0.19 -0.04 2.34 2.11 1h5oA1 LYS 16 H -0.08 0.08 -0.21 -0.55 8.42 7.65 1h5oA1 LYS 16 HA -0.09 0.03 0.43 -0.75 4.32 3.94 1h5oA1 LYS 16 HB2 -0.16 0.09 -0.00 -0.04 1.87 1.75 1h5oA1 LYS 16 HB3 -0.18 0.01 0.06 -0.04 1.79 1.64 1h5oA1 LYS 16 HG2 -0.13 -0.10 0.02 -0.04 1.46 1.20 1h5oA1 LYS 16 HG3 -0.14 0.01 0.03 -0.04 1.46 1.32 1h5oA1 LYS 16 HD2 -0.08 0.03 -0.01 -0.04 1.69 1.58 1h5oA1 LYS 16 HD3 -0.07 0.01 -0.21 -0.04 1.68 1.37 1h5oA1 LYS 16 HE2 -0.06 -0.06 -0.03 -0.04 2.99 2.80 1h5oA1 LYS 16 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 1h5oA1 ILE 17 H -0.13 0.03 0.13 -0.55 8.25 7.73 1h5oA1 ILE 17 HA -0.10 0.09 0.35 -0.75 4.18 3.76 1h5oA1 ILE 17 HB -0.13 -0.05 0.10 -0.04 1.89 1.77 1h5oA1 ILE 17 HG12 -0.07 0.05 0.00 -0.04 1.49 1.44 1h5oA1 ILE 17 HG13 -0.08 -0.03 0.07 -0.04 1.21 1.14 1h5oA1 ILE 17 HG23 -0.09 -0.01 -0.29 -0.04 0.93 0.50 1h5oA1 ILE 17 HD13 -0.06 -0.01 0.00 -0.04 0.88 0.77 1h5oA1 CYS 18 H -0.09 0.19 0.19 -0.55 8.50 8.24 1h5oA1 CYS 18 HA -0.21 0.13 0.83 -0.75 4.58 4.58 1h5oA1 CYS 18 HB2 -0.03 0.01 0.02 -0.04 2.97 2.94 1h5oA1 CYS 18 HB3 -0.03 0.03 0.14 -0.04 2.97 3.06 1h5oA1 LEU 19 H -0.08 0.20 -0.03 -0.55 8.37 7.91 1h5oA1 LEU 19 HA -0.05 0.03 0.73 -0.75 4.35 4.31 1h5oA1 LEU 19 HB2 -0.07 -0.01 -0.30 -0.04 1.64 1.22 1h5oA1 LEU 19 HB3 -0.06 0.01 0.06 -0.04 1.64 1.61 1h5oA1 LEU 19 HG -0.04 -0.03 -0.05 -0.04 1.64 1.48 1h5oA1 LEU 19 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 1h5oA1 LEU 19 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.81 1h5oA1 PRO 20 HA -0.03 0.06 0.32 -0.51 4.44 4.28 1h5oA1 PRO 20 HB2 -0.03 -0.01 -0.03 -0.04 2.28 2.17 1h5oA1 PRO 20 HB3 -0.02 0.00 0.09 -0.04 2.02 2.05 1h5oA1 PRO 20 HG2 -0.02 0.10 0.00 -0.04 2.03 2.06 1h5oA1 PRO 20 HG3 -0.02 0.02 0.06 -0.04 2.03 2.06 1h5oA1 PRO 20 HD2 -0.01 0.13 0.29 -0.04 3.68 4.06 1h5oA1 PRO 20 HD3 -0.01 0.05 0.21 -0.04 3.65 3.86 1h5oA1 PRO 21 HA -0.04 0.27 0.37 -0.51 4.44 4.54 1h5oA1 PRO 21 HB2 -0.03 0.01 0.02 -0.04 2.28 2.24 1h5oA1 PRO 21 HB3 -0.04 0.10 0.15 -0.04 2.02 2.19 1h5oA1 PRO 21 HG2 -0.03 -0.03 0.14 -0.04 2.03 2.07 1h5oA1 PRO 21 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 1h5oA1 PRO 21 HD2 -0.03 0.09 0.21 -0.04 3.68 3.91 1h5oA1 PRO 21 HD3 -0.03 0.12 0.23 -0.04 3.65 3.93 1h5oA1 SER 22 H -0.03 0.11 -0.03 -0.55 8.46 7.97 1h5oA1 SER 22 HA -0.03 0.16 0.56 -0.75 4.49 4.43 1h5oA1 SER 22 HB2 -0.02 -0.02 0.07 -0.04 3.95 3.94 1h5oA1 SER 22 HB3 -0.03 -0.00 0.18 -0.04 3.93 4.04 1h5oA1 SER 23 H -0.04 0.48 -0.44 -0.55 8.46 7.92 1h5oA1 SER 23 HA -0.09 0.03 0.52 -0.75 4.49 4.19 1h5oA1 SER 23 HB2 -0.10 0.01 0.04 -0.04 3.95 3.86 1h5oA1 SER 23 HB3 -0.06 0.05 -0.18 -0.04 3.93 3.70 1h5oA1 ASP 24 H -0.12 0.18 0.09 -0.55 8.40 8.00 1h5oA1 ASP 24 HA -0.12 -0.01 1.03 -0.75 4.63 4.78 1h5oA1 ASP 24 HB2 0.01 0.14 -0.07 -0.04 2.71 2.75 1h5oA1 ASP 24 HB3 -0.02 0.08 -0.24 -0.04 2.70 2.48 1h5oA1 PHE 25 H 0.03 0.73 0.34 -0.55 8.34 8.89 1h5oA1 PHE 25 HA 0.00 0.10 0.81 -0.75 4.62 4.77 1h5oA1 PHE 25 HB2 0.01 0.09 0.04 -0.04 3.15 3.25 1h5oA1 PHE 25 HB3 0.00 -0.13 0.00 -0.04 3.06 2.89 1h5oA1 PHE 25 HD2 0.00 0.03 -0.14 -0.04 7.28 7.13 1h5oA1 PHE 25 HE2 -0.00 0.04 -0.14 -0.04 7.38 7.23 1h5oA1 PHE 25 HZ -0.00 0.03 -0.12 -0.04 7.32 7.18 1h5oA1 GLY 26 H 0.17 0.09 0.03 -0.55 8.43 8.18 1h5oA1 GLY 26 HA2 0.04 -0.01 0.36 -0.51 4.01 3.89 1h5oA1 GLY 26 HA3 0.04 0.21 0.44 -0.51 4.01 4.19 1h5oA1 LYS 27 H 0.02 0.15 0.08 -0.55 8.42 8.12 1h5oA1 LYS 27 HA 0.05 0.18 0.66 -0.75 4.32 4.46 1h5oA1 LYS 27 HB2 0.08 0.10 0.05 -0.04 1.87 2.06 1h5oA1 LYS 27 HB3 0.03 0.17 0.08 -0.04 1.79 2.03 1h5oA1 LYS 27 HG2 0.06 -0.07 0.14 -0.04 1.46 1.55 1h5oA1 LYS 27 HG3 0.08 -0.00 0.16 -0.04 1.46 1.66 1h5oA1 LYS 27 HD2 0.22 0.01 0.02 -0.04 1.69 1.89 1h5oA1 LYS 27 HD3 0.23 0.04 0.05 -0.04 1.68 1.96 1h5oA1 LYS 27 HE2 0.14 -0.00 0.04 -0.04 2.99 3.12 1h5oA1 LYS 27 HE3 0.32 -0.02 0.02 -0.04 2.99 3.28 1h5oA1 MET 28 H 0.04 0.47 -0.07 -0.55 8.47 8.36 1h5oA1 MET 28 HA -0.03 0.13 0.39 -0.75 4.52 4.25 1h5oA1 MET 28 HB2 -0.01 -0.08 0.06 -0.04 2.15 2.09 1h5oA1 MET 28 HB3 -0.08 -0.05 -0.11 -0.04 2.03 1.74 1h5oA1 MET 28 HG2 -0.19 0.04 -0.12 -0.04 2.63 2.32 1h5oA1 MET 28 HG3 0.03 0.01 -0.24 -0.04 2.56 2.32 1h5oA1 MET 28 HE3 -0.36 -0.02 -0.26 -0.04 2.10 1.42 1h5oA1 ASP 29 H 0.02 0.11 -0.05 -0.55 8.40 7.93 1h5oA1 ASP 29 HA -0.01 0.28 0.73 -0.75 4.63 4.89 1h5oA1 ASP 29 HB2 -0.04 -0.09 -0.08 -0.04 2.71 2.46 1h5oA1 ASP 29 HB3 -0.00 -0.02 0.11 -0.04 2.70 2.74 1h5oA1 CYS 30 H 0.04 0.20 -0.20 -0.55 8.50 7.99 1h5oA1 CYS 30 HA 0.04 0.17 0.69 -0.75 4.58 4.72 1h5oA1 CYS 30 HB2 0.13 0.03 -0.20 -0.04 2.97 2.89 1h5oA1 CYS 30 HB3 0.21 -0.08 -0.00 -0.04 2.97 3.06 1h5oA1 ARG 31 H -0.05 0.07 0.06 -0.55 8.46 7.99 1h5oA1 ARG 31 HA -0.00 0.17 0.36 -0.75 4.34 4.12 1h5oA1 ARG 31 HB2 -0.15 -0.05 0.17 -0.04 1.90 1.83 1h5oA1 ARG 31 HB3 -0.26 0.06 0.09 -0.04 1.80 1.65 1h5oA1 ARG 31 HG2 -0.67 -0.00 -0.02 -0.04 1.67 0.94 1h5oA1 ARG 31 HG3 -0.42 -0.16 -0.15 -0.04 1.67 0.90 1h5oA1 ARG 31 HD2 -1.11 0.05 0.00 -0.04 3.22 2.13 1h5oA1 ARG 31 HD3 -2.03 0.02 -0.04 -0.04 3.22 1.13 1h5oA1 TRP 32 H 0.16 0.11 0.16 -0.55 7.97 7.85 1h5oA1 TRP 32 HA 0.00 0.15 0.35 -0.75 4.62 4.36 1h5oA1 TRP 32 HB2 -0.03 0.04 0.15 -0.04 3.23 3.35 1h5oA1 TRP 32 HB3 -0.04 -0.10 0.20 -0.04 3.23 3.25 1h5oA1 TRP 32 HD1 0.01 -0.04 -0.03 -0.04 7.22 7.11 1h5oA1 TRP 32 HE1 0.02 0.01 -0.03 -0.04 10.20 10.15 1h5oA1 TRP 32 HE3 0.00 0.00 0.05 -0.04 7.59 7.60 1h5oA1 TRP 32 HZ2 0.02 0.00 -0.01 -0.04 7.44 7.41 1h5oA1 TRP 32 HZ3 0.01 0.01 0.02 -0.04 7.13 7.13 1h5oA1 TRP 32 HH2 0.01 0.00 0.00 -0.04 7.19 7.17 1h5oA1 ARG 33 H 0.11 0.03 -0.00 -0.55 8.46 8.05 1h5oA1 ARG 33 HA -0.22 0.16 0.43 -0.75 4.34 3.95 1h5oA1 ARG 33 HB2 0.16 -0.03 0.05 -0.04 1.90 2.04 1h5oA1 ARG 33 HB3 0.20 -0.03 0.14 -0.04 1.80 2.06 1h5oA1 ARG 33 HG2 0.29 -0.06 0.03 -0.04 1.67 1.89 1h5oA1 ARG 33 HG3 0.16 0.02 0.04 -0.04 1.67 1.85 1h5oA1 ARG 33 HD2 0.04 0.00 0.04 -0.04 3.22 3.27 1h5oA1 ARG 33 HD3 -0.18 0.06 -0.04 -0.04 3.22 3.02 1h5oA1 TRP 34 H 0.14 0.17 -0.79 -0.55 7.97 6.95 1h5oA1 TRP 34 HA -0.00 0.12 0.86 -0.75 4.62 4.84 1h5oA1 TRP 34 HB2 0.02 -0.09 -0.12 -0.04 3.23 3.00 1h5oA1 TRP 34 HB3 0.02 0.05 -0.25 -0.04 3.23 3.00 1h5oA1 TRP 34 HD1 0.02 0.00 -0.61 -0.04 7.22 6.59 1h5oA1 TRP 34 HE1 0.04 0.02 -0.04 -0.04 10.20 10.18 1h5oA1 TRP 34 HE3 0.02 -0.01 -0.15 -0.04 7.59 7.41 1h5oA1 TRP 34 HZ2 0.04 0.01 -0.02 -0.04 7.44 7.44 1h5oA1 TRP 34 HZ3 0.03 0.04 -0.04 -0.04 7.13 7.12 1h5oA1 TRP 34 HH2 0.04 0.03 -0.02 -0.04 7.19 7.20 1h5oA1 LYS 35 H 0.14 0.67 0.22 -0.55 8.42 8.90 1h5oA1 LYS 35 HA 0.09 0.21 0.78 -0.75 4.32 4.65 1h5oA1 LYS 35 HB2 0.05 0.30 0.17 -0.04 1.87 2.35 1h5oA1 LYS 35 HB3 0.02 -0.04 -0.27 -0.04 1.79 1.46 1h5oA1 LYS 35 HG2 0.05 -0.01 -0.07 -0.04 1.46 1.39 1h5oA1 LYS 35 HG3 0.07 -0.01 -0.20 -0.04 1.46 1.28 1h5oA1 LYS 35 HD2 0.02 0.03 -0.15 -0.04 1.69 1.55 1h5oA1 LYS 35 HD3 -0.01 -0.06 -0.10 -0.04 1.68 1.47 1h5oA1 LYS 35 HE2 0.01 0.07 -0.03 -0.04 2.99 3.00 1h5oA1 LYS 35 HE3 0.03 -0.01 -0.09 -0.04 2.99 2.88 1h5oA1 CYS 36 H 0.11 0.51 0.14 -0.55 8.50 8.71 1h5oA1 CYS 36 HA 0.02 0.23 0.62 -0.75 4.58 4.69 1h5oA1 CYS 36 HB2 0.14 -0.05 0.03 -0.04 2.97 3.05 1h5oA1 CYS 36 HB3 0.13 0.07 -0.17 -0.04 2.97 2.96 1h5oA1 CYS 37 H 0.11 0.52 0.34 -0.55 8.50 8.92 1h5oA1 CYS 37 HA 0.07 0.06 0.71 -0.75 4.58 4.66 1h5oA1 CYS 37 HB2 0.30 0.05 0.13 -0.04 2.97 3.41 1h5oA1 CYS 37 HB3 0.30 -0.07 0.10 -0.04 2.97 3.26 1h5oA1 LYS 38 H -0.05 0.69 0.36 -0.55 8.42 8.86 1h5oA1 LYS 38 HA -0.02 0.18 0.78 -0.75 4.32 4.51 1h5oA1 LYS 38 HB2 -0.98 -0.09 -0.27 -0.04 1.87 0.50 1h5oA1 LYS 38 HB3 -0.34 -0.03 -0.41 -0.04 1.79 0.97 1h5oA1 LYS 38 HG2 -0.21 0.06 -0.37 -0.04 1.46 0.90 1h5oA1 LYS 38 HG3 -0.32 0.02 -0.16 -0.04 1.46 0.96 1h5oA1 LYS 38 HD2 -0.27 0.01 -0.14 -0.04 1.69 1.25 1h5oA1 LYS 38 HD3 -1.45 -0.04 -0.20 -0.04 1.68 -0.05 1h5oA1 LYS 38 HE2 -0.24 -0.01 -0.09 -0.04 2.99 2.61 1h5oA1 LYS 38 HE3 -0.34 -0.09 -0.17 -0.04 2.99 2.35 1h5oA1 LYS 39 H 0.05 0.43 0.15 -0.55 8.42 8.50 1h5oA1 LYS 39 HA -0.01 0.15 0.64 -0.75 4.32 4.34 1h5oA1 LYS 39 HB2 0.02 -0.04 0.03 -0.04 1.87 1.85 1h5oA1 LYS 39 HB3 0.03 0.14 -0.22 -0.04 1.79 1.70 1h5oA1 LYS 39 HG2 0.08 0.15 -0.09 -0.04 1.46 1.57 1h5oA1 LYS 39 HG3 0.06 -0.14 -0.11 -0.04 1.46 1.22 1h5oA1 LYS 39 HD2 0.07 0.01 -0.10 -0.04 1.69 1.63 1h5oA1 LYS 39 HD3 0.12 0.02 -0.21 -0.04 1.68 1.57 1h5oA1 LYS 39 HE2 0.18 -0.03 -0.14 -0.04 2.99 2.95 1h5oA1 LYS 39 HE3 0.25 0.18 -0.28 -0.04 2.99 3.09 1h5oA1 GLY 40 H 0.05 0.25 0.06 -0.55 8.43 8.24 1h5oA1 GLY 40 HA2 0.02 0.19 0.88 -0.51 4.01 4.59 1h5oA1 GLY 40 HA3 0.04 0.14 0.42 -0.51 4.01 4.11 1h5oA1 SER 41 H 0.02 0.15 -0.12 -0.55 8.46 7.97 1h5oA1 SER 41 HA 0.01 0.18 0.63 -0.75 4.49 4.55 1h5oA1 SER 41 HB2 0.01 0.01 0.14 -0.04 3.95 4.07 1h5oA1 SER 41 HB3 0.01 0.02 0.07 -0.04 3.93 3.98 1h5oA1 GLY 42 H -0.01 0.58 -0.30 -0.55 8.43 8.15 1h5oA1 GLY 42 HA2 0.00 0.11 0.20 -0.51 4.01 3.81 1h5oA1 GLY 42 HA3 -0.11 0.13 0.14 -0.51 4.01 3.66