============================================================================= 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 26.423 -42.766 8.458 -99.200 -91.000 HIS 5 0.900 31.250 -45.115 4.975 -99.200 -91.000 HIS 10 0.900 30.881 -53.587 4.685 -99.200 -91.000 PHE 12 1.000 29.342 -57.928 8.781 -99.200 -91.000 PHE 25 1.000 38.903 -52.675 12.495 -99.200 -91.000 TRP 32 1.040 27.059 -53.680 25.838 -99.200 -91.000 TRP6 32 1.020 28.397 -51.998 26.628 -99.200 -91.000 TRP 34 1.040 24.745 -56.372 16.863 -99.200 -91.000 TRP6 34 1.020 23.568 -55.615 15.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h5oA21 TYR 1 HA -0.10 0.03 0.20 -0.75 4.56 3.94 1h5oA21 TYR 1 HB2 -0.04 0.02 0.08 -0.04 3.06 3.08 1h5oA21 TYR 1 HB3 -0.03 -0.04 0.07 -0.04 2.98 2.95 1h5oA21 TYR 1 HD2 -0.10 -0.02 -0.04 -0.04 7.15 6.95 1h5oA21 TYR 1 HE2 -0.09 0.01 -0.02 -0.04 6.85 6.71 1h5oA21 LYS 2 H 0.08 0.20 0.11 -0.55 8.42 8.25 1h5oA21 LYS 2 HA -0.13 0.22 0.72 -0.75 4.32 4.38 1h5oA21 LYS 2 HB2 0.02 -0.09 0.19 -0.04 1.87 1.96 1h5oA21 LYS 2 HB3 -0.01 0.04 0.03 -0.04 1.79 1.82 1h5oA21 LYS 2 HG2 0.18 -0.01 -0.01 -0.04 1.46 1.58 1h5oA21 LYS 2 HG3 0.07 0.02 0.03 -0.04 1.46 1.54 1h5oA21 LYS 2 HD2 -0.07 0.07 -0.08 -0.04 1.69 1.56 1h5oA21 LYS 2 HD3 0.16 0.01 -0.04 -0.04 1.68 1.76 1h5oA21 LYS 2 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 1h5oA21 LYS 2 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1h5oA21 GLN 3 H -0.01 0.11 0.09 -0.55 8.47 8.12 1h5oA21 GLN 3 HA -0.06 0.19 0.46 -0.75 4.36 4.20 1h5oA21 GLN 3 HB2 -0.03 0.06 0.04 -0.04 2.15 2.18 1h5oA21 GLN 3 HB3 -0.04 -0.09 -0.01 -0.04 2.02 1.83 1h5oA21 GLN 3 HG2 -0.07 0.05 -0.06 -0.04 2.40 2.28 1h5oA21 GLN 3 HG3 -0.13 -0.01 -0.21 -0.04 2.39 2.00 1h5oA21 GLN 3 HE21 -0.04 0.02 -0.02 -0.04 6.97 6.90 1h5oA21 GLN 3 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.61 1h5oA21 CYS 4 H -0.03 0.08 -0.06 -0.55 8.50 7.94 1h5oA21 CYS 4 HA -0.15 0.09 0.28 -0.75 4.58 4.05 1h5oA21 CYS 4 HB2 -0.00 0.09 -0.06 -0.04 2.97 2.96 1h5oA21 CYS 4 HB3 -0.03 0.12 -0.16 -0.04 2.97 2.86 1h5oA21 HIS 5 H 0.02 0.04 -0.69 -0.55 8.41 7.24 1h5oA21 HIS 5 HA -0.13 0.08 0.43 -0.75 4.63 4.26 1h5oA21 HIS 5 HB2 -0.13 -0.06 -0.01 -0.04 3.26 3.02 1h5oA21 HIS 5 HB3 -0.19 0.22 -0.06 -0.04 3.20 3.13 1h5oA21 HIS 5 HD2 -0.09 -0.01 0.03 -0.04 6.97 6.85 1h5oA21 HIS 5 HE1 -0.07 -0.03 -0.01 -0.04 7.75 7.60 1h5oA21 LYS 6 H -0.06 0.19 -0.39 -0.55 8.42 7.61 1h5oA21 LYS 6 HA -0.15 0.08 0.51 -0.75 4.32 4.00 1h5oA21 LYS 6 HB2 -0.08 0.05 0.14 -0.04 1.87 1.94 1h5oA21 LYS 6 HB3 -0.08 -0.04 0.00 -0.04 1.79 1.63 1h5oA21 LYS 6 HG2 -0.07 -0.04 0.03 -0.04 1.46 1.35 1h5oA21 LYS 6 HG3 -0.06 0.18 0.10 -0.04 1.46 1.64 1h5oA21 LYS 6 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.58 1h5oA21 LYS 6 HD3 -0.05 -0.03 0.02 -0.04 1.68 1.58 1h5oA21 LYS 6 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 1h5oA21 LYS 6 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.90 1h5oA21 LYS 7 H -0.13 0.28 -0.17 -0.55 8.42 7.84 1h5oA21 LYS 7 HA -0.10 0.06 0.47 -0.75 4.32 4.01 1h5oA21 LYS 7 HB2 -0.28 -0.03 -0.00 -0.04 1.87 1.52 1h5oA21 LYS 7 HB3 -0.19 0.01 -0.07 -0.04 1.79 1.50 1h5oA21 LYS 7 HG2 -0.14 -0.00 -0.04 -0.04 1.46 1.24 1h5oA21 LYS 7 HG3 -0.18 0.07 0.01 -0.04 1.46 1.31 1h5oA21 LYS 7 HD2 -0.60 -0.04 -0.10 -0.04 1.69 0.90 1h5oA21 LYS 7 HD3 -0.39 0.01 -0.06 -0.04 1.68 1.20 1h5oA21 LYS 7 HE2 -0.13 0.01 -0.04 -0.04 2.99 2.78 1h5oA21 LYS 7 HE3 -0.17 -0.02 -0.06 -0.04 2.99 2.69 1h5oA21 GLY 8 H -0.12 0.35 -0.16 -0.55 8.43 7.95 1h5oA21 GLY 8 HA2 -0.05 0.17 0.88 -0.51 4.01 4.50 1h5oA21 GLY 8 HA3 -0.13 0.03 0.24 -0.51 4.01 3.64 1h5oA21 GLY 9 H -0.13 0.38 0.19 -0.55 8.43 8.33 1h5oA21 GLY 9 HA2 0.10 0.00 0.19 -0.51 4.01 3.78 1h5oA21 GLY 9 HA3 0.03 0.16 0.65 -0.51 4.01 4.34 1h5oA21 HIS 10 H 0.11 0.40 0.23 -0.55 8.41 8.61 1h5oA21 HIS 10 HA -0.10 0.16 0.94 -0.75 4.63 4.87 1h5oA21 HIS 10 HB2 -0.22 0.01 0.07 -0.04 3.26 3.09 1h5oA21 HIS 10 HB3 -0.47 0.05 0.03 -0.04 3.20 2.76 1h5oA21 HIS 10 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.92 1h5oA21 HIS 10 HE1 0.07 0.01 -0.07 -0.04 7.75 7.71 1h5oA21 CYS 11 H -0.13 0.13 0.15 -0.55 8.50 8.10 1h5oA21 CYS 11 HA -0.06 0.23 0.69 -0.75 4.58 4.68 1h5oA21 CYS 11 HB2 0.06 0.01 0.12 -0.04 2.97 3.11 1h5oA21 CYS 11 HB3 0.21 -0.03 -0.08 -0.04 2.97 3.04 1h5oA21 PHE 12 H 0.01 0.93 0.49 -0.55 8.34 9.22 1h5oA21 PHE 12 HA -0.32 0.11 0.76 -0.75 4.62 4.42 1h5oA21 PHE 12 HB2 -0.09 0.09 -0.01 -0.04 3.15 3.10 1h5oA21 PHE 12 HB3 -0.18 -0.04 0.04 -0.04 3.06 2.84 1h5oA21 PHE 12 HD2 -0.06 -0.03 -0.00 -0.04 7.28 7.15 1h5oA21 PHE 12 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.30 1h5oA21 PHE 12 HZ -0.06 -0.02 -0.07 -0.04 7.32 7.13 1h5oA21 PRO 13 HA -0.99 0.02 0.49 -0.51 4.44 3.45 1h5oA21 PRO 13 HB2 -0.28 -0.06 0.04 -0.04 2.28 1.94 1h5oA21 PRO 13 HB3 -0.37 0.04 0.13 -0.04 2.02 1.78 1h5oA21 PRO 13 HG2 -0.42 0.07 0.07 -0.04 2.03 1.71 1h5oA21 PRO 13 HG3 -1.47 0.04 0.08 -0.04 2.03 0.64 1h5oA21 PRO 13 HD2 -0.26 0.13 0.20 -0.04 3.68 3.71 1h5oA21 PRO 13 HD3 -0.77 0.18 0.19 -0.04 3.65 3.21 1h5oA21 LYS 14 H 0.02 0.29 0.30 -0.55 8.42 8.48 1h5oA21 LYS 14 HA 0.02 0.14 0.35 -0.75 4.32 4.08 1h5oA21 LYS 14 HB2 0.02 -0.00 0.04 -0.04 1.87 1.89 1h5oA21 LYS 14 HB3 0.06 0.17 0.11 -0.04 1.79 2.10 1h5oA21 LYS 14 HG2 0.09 -0.06 0.19 -0.04 1.46 1.63 1h5oA21 LYS 14 HG3 0.03 -0.02 -0.08 -0.04 1.46 1.35 1h5oA21 LYS 14 HD2 0.03 0.00 -0.01 -0.04 1.69 1.68 1h5oA21 LYS 14 HD3 0.06 0.03 0.08 -0.04 1.68 1.82 1h5oA21 LYS 14 HE2 0.07 -0.01 0.02 -0.04 2.99 3.03 1h5oA21 LYS 14 HE3 0.10 -0.04 0.05 -0.04 2.99 3.06 1h5oA21 GLU 15 H -0.04 -0.02 -0.26 -0.55 8.60 7.74 1h5oA21 GLU 15 HA -0.03 0.10 0.39 -0.75 4.29 4.00 1h5oA21 GLU 15 HB2 -0.03 0.02 0.03 -0.04 2.09 2.06 1h5oA21 GLU 15 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.96 1h5oA21 GLU 15 HG2 -0.09 -0.11 -0.06 -0.04 2.34 2.04 1h5oA21 GLU 15 HG3 -0.08 0.05 -0.28 -0.04 2.34 1.99 1h5oA21 LYS 16 H -0.09 0.15 -0.52 -0.55 8.42 7.41 1h5oA21 LYS 16 HA -0.12 0.04 0.45 -0.75 4.32 3.93 1h5oA21 LYS 16 HB2 -0.13 0.09 0.00 -0.04 1.87 1.79 1h5oA21 LYS 16 HB3 -0.31 0.01 -0.08 -0.04 1.79 1.36 1h5oA21 LYS 16 HG2 -0.14 -0.12 -0.08 -0.04 1.46 1.07 1h5oA21 LYS 16 HG3 -0.17 -0.01 -0.00 -0.04 1.46 1.24 1h5oA21 LYS 16 HD2 -0.12 0.05 -0.14 -0.04 1.69 1.45 1h5oA21 LYS 16 HD3 -0.11 -0.03 -0.06 -0.04 1.68 1.44 1h5oA21 LYS 16 HE2 -0.23 0.04 -0.03 -0.04 2.99 2.73 1h5oA21 LYS 16 HE3 -0.13 0.00 -0.02 -0.04 2.99 2.80 1h5oA21 ILE 17 H -0.13 0.15 0.13 -0.55 8.25 7.85 1h5oA21 ILE 17 HA -0.07 0.19 0.81 -0.75 4.18 4.36 1h5oA21 ILE 17 HB -0.07 -0.04 0.02 -0.04 1.89 1.75 1h5oA21 ILE 17 HG12 -0.04 0.07 -0.21 -0.04 1.49 1.27 1h5oA21 ILE 17 HG13 -0.05 0.10 -0.61 -0.04 1.21 0.60 1h5oA21 ILE 17 HG23 -0.05 -0.02 -0.37 -0.04 0.93 0.45 1h5oA21 ILE 17 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.70 1h5oA21 CYS 18 H -0.06 0.21 -0.04 -0.55 8.50 8.06 1h5oA21 CYS 18 HA -0.11 0.12 0.82 -0.75 4.58 4.65 1h5oA21 CYS 18 HB2 -0.01 0.03 -0.05 -0.04 2.97 2.89 1h5oA21 CYS 18 HB3 -0.07 0.01 -0.06 -0.04 2.97 2.82 1h5oA21 LEU 19 H -0.06 0.20 0.00 -0.55 8.37 7.96 1h5oA21 LEU 19 HA -0.04 -0.02 0.09 -0.75 4.35 3.63 1h5oA21 LEU 19 HB2 -0.05 0.05 0.05 -0.04 1.64 1.65 1h5oA21 LEU 19 HB3 -0.04 0.00 0.08 -0.04 1.64 1.64 1h5oA21 LEU 19 HG -0.03 -0.03 -0.03 -0.04 1.64 1.52 1h5oA21 LEU 19 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 1h5oA21 LEU 19 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 1h5oA21 PRO 20 HA -0.03 0.08 0.32 -0.51 4.44 4.30 1h5oA21 PRO 20 HB2 -0.02 0.09 0.02 -0.04 2.28 2.33 1h5oA21 PRO 20 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 1h5oA21 PRO 20 HG2 -0.02 0.04 0.02 -0.04 2.03 2.03 1h5oA21 PRO 20 HG3 -0.02 -0.05 0.12 -0.04 2.03 2.05 1h5oA21 PRO 20 HD2 -0.01 -0.03 0.36 -0.04 3.68 3.96 1h5oA21 PRO 20 HD3 -0.02 0.05 0.22 -0.04 3.65 3.86 1h5oA21 PRO 21 HA -0.05 0.20 0.28 -0.51 4.44 4.37 1h5oA21 PRO 21 HB2 -0.04 0.07 0.17 -0.04 2.28 2.44 1h5oA21 PRO 21 HB3 -0.04 0.01 -0.00 -0.04 2.02 1.94 1h5oA21 PRO 21 HG2 -0.03 0.06 0.01 -0.04 2.03 2.03 1h5oA21 PRO 21 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 1h5oA21 PRO 21 HD2 -0.03 0.10 0.09 -0.04 3.68 3.80 1h5oA21 PRO 21 HD3 -0.03 0.08 0.13 -0.04 3.65 3.79 1h5oA21 SER 22 H -0.05 0.42 -0.43 -0.55 8.46 7.85 1h5oA21 SER 22 HA -0.05 0.13 0.64 -0.75 4.49 4.45 1h5oA21 SER 22 HB2 -0.03 -0.09 -0.06 -0.04 3.95 3.72 1h5oA21 SER 22 HB3 -0.05 0.10 0.07 -0.04 3.93 4.02 1h5oA21 SER 23 H -0.10 0.33 0.14 -0.55 8.46 8.28 1h5oA21 SER 23 HA -0.27 0.12 0.81 -0.75 4.49 4.40 1h5oA21 SER 23 HB2 -0.12 -0.05 0.06 -0.04 3.95 3.80 1h5oA21 SER 23 HB3 -0.16 0.24 0.24 -0.04 3.93 4.21 1h5oA21 ASP 24 H -0.23 0.36 -0.14 -0.55 8.40 7.84 1h5oA21 ASP 24 HA -0.20 0.11 1.04 -0.75 4.63 4.82 1h5oA21 ASP 24 HB2 -0.09 -0.05 -0.16 -0.04 2.71 2.37 1h5oA21 ASP 24 HB3 -0.08 0.00 0.08 -0.04 2.70 2.66 1h5oA21 PHE 25 H -0.22 0.50 0.25 -0.55 8.34 8.32 1h5oA21 PHE 25 HA 0.00 0.06 0.56 -0.75 4.62 4.49 1h5oA21 PHE 25 HB2 0.02 0.00 0.10 -0.04 3.15 3.23 1h5oA21 PHE 25 HB3 0.01 -0.11 0.02 -0.04 3.06 2.94 1h5oA21 PHE 25 HD2 0.01 -0.01 -0.13 -0.04 7.28 7.11 1h5oA21 PHE 25 HE2 -0.00 0.04 -0.16 -0.04 7.38 7.22 1h5oA21 PHE 25 HZ -0.00 0.04 -0.12 -0.04 7.32 7.20 1h5oA21 GLY 26 H 0.16 0.07 0.06 -0.55 8.43 8.17 1h5oA21 GLY 26 HA2 0.02 -0.02 0.37 -0.51 4.01 3.88 1h5oA21 GLY 26 HA3 0.04 0.20 0.41 -0.51 4.01 4.15 1h5oA21 LYS 27 H -0.04 0.12 0.13 -0.55 8.42 8.08 1h5oA21 LYS 27 HA 0.03 0.19 0.76 -0.75 4.32 4.55 1h5oA21 LYS 27 HB2 -0.04 -0.01 0.08 -0.04 1.87 1.85 1h5oA21 LYS 27 HB3 -0.15 0.16 0.20 -0.04 1.79 1.95 1h5oA21 LYS 27 HG2 -0.12 -0.06 0.19 -0.04 1.46 1.43 1h5oA21 LYS 27 HG3 -0.05 -0.00 0.17 -0.04 1.46 1.53 1h5oA21 LYS 27 HD2 -0.58 0.08 0.11 -0.04 1.69 1.25 1h5oA21 LYS 27 HD3 -0.23 -0.03 0.06 -0.04 1.68 1.45 1h5oA21 LYS 27 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.93 1h5oA21 LYS 27 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1h5oA21 MET 28 H 0.06 0.22 0.15 -0.55 8.47 8.35 1h5oA21 MET 28 HA 0.00 0.21 0.59 -0.75 4.52 4.56 1h5oA21 MET 28 HB2 0.04 -0.07 0.09 -0.04 2.15 2.16 1h5oA21 MET 28 HB3 -0.03 -0.09 -0.02 -0.04 2.03 1.85 1h5oA21 MET 28 HG2 0.07 0.12 -0.37 -0.04 2.63 2.40 1h5oA21 MET 28 HG3 0.02 0.04 -0.10 -0.04 2.56 2.48 1h5oA21 MET 28 HE3 -0.32 -0.02 -0.22 -0.04 2.10 1.50 1h5oA21 ASP 29 H 0.04 0.12 -0.01 -0.55 8.40 8.00 1h5oA21 ASP 29 HA 0.04 0.22 0.50 -0.75 4.63 4.63 1h5oA21 ASP 29 HB2 0.04 0.07 0.20 -0.04 2.71 2.99 1h5oA21 ASP 29 HB3 0.02 0.13 -0.07 -0.04 2.70 2.74 1h5oA21 CYS 30 H 0.06 0.12 -0.11 -0.55 8.50 8.03 1h5oA21 CYS 30 HA 0.04 0.25 0.89 -0.75 4.58 4.99 1h5oA21 CYS 30 HB2 0.17 -0.07 -0.02 -0.04 2.97 3.01 1h5oA21 CYS 30 HB3 0.21 0.04 -0.06 -0.04 2.97 3.12 1h5oA21 ARG 31 H 0.09 0.19 0.10 -0.55 8.46 8.29 1h5oA21 ARG 31 HA -0.06 0.21 0.69 -0.75 4.34 4.43 1h5oA21 ARG 31 HB2 -0.58 0.15 -0.32 -0.04 1.90 1.12 1h5oA21 ARG 31 HB3 -0.54 -0.05 -0.08 -0.04 1.80 1.08 1h5oA21 ARG 31 HG2 -0.22 -0.21 0.08 -0.04 1.67 1.28 1h5oA21 ARG 31 HG3 -0.24 0.08 0.15 -0.04 1.67 1.62 1h5oA21 ARG 31 HD2 -0.93 0.08 -0.03 -0.04 3.22 2.30 1h5oA21 ARG 31 HD3 -1.56 -0.02 -0.05 -0.04 3.22 1.55 1h5oA21 TRP 32 H 0.15 0.18 0.14 -0.55 7.97 7.89 1h5oA21 TRP 32 HA 0.00 0.13 0.42 -0.75 4.62 4.42 1h5oA21 TRP 32 HB2 -0.03 0.03 0.14 -0.04 3.23 3.33 1h5oA21 TRP 32 HB3 -0.03 -0.06 0.16 -0.04 3.23 3.26 1h5oA21 TRP 32 HD1 0.02 -0.02 -0.08 -0.04 7.22 7.09 1h5oA21 TRP 32 HE1 0.02 0.01 -0.02 -0.04 10.20 10.17 1h5oA21 TRP 32 HE3 -0.00 -0.03 0.02 -0.04 7.59 7.54 1h5oA21 TRP 32 HZ2 0.01 0.01 0.01 -0.04 7.44 7.43 1h5oA21 TRP 32 HZ3 0.00 0.01 0.01 -0.04 7.13 7.12 1h5oA21 TRP 32 HH2 0.01 0.01 0.01 -0.04 7.19 7.18 1h5oA21 ARG 33 H 0.19 0.03 -0.06 -0.55 8.46 8.07 1h5oA21 ARG 33 HA -0.01 0.27 0.75 -0.75 4.34 4.59 1h5oA21 ARG 33 HB2 0.28 -0.03 0.07 -0.04 1.90 2.17 1h5oA21 ARG 33 HB3 0.21 -0.01 0.19 -0.04 1.80 2.15 1h5oA21 ARG 33 HG2 0.15 0.09 -0.04 -0.04 1.67 1.83 1h5oA21 ARG 33 HG3 0.44 -0.09 -0.09 -0.04 1.67 1.89 1h5oA21 ARG 33 HD2 0.20 -0.02 0.01 -0.04 3.22 3.38 1h5oA21 ARG 33 HD3 0.17 0.01 0.02 -0.04 3.22 3.38 1h5oA21 TRP 34 H 0.24 0.15 -0.58 -0.55 7.97 7.24 1h5oA21 TRP 34 HA 0.04 0.07 0.92 -0.75 4.62 4.90 1h5oA21 TRP 34 HB2 0.04 -0.14 -0.06 -0.04 3.23 3.03 1h5oA21 TRP 34 HB3 0.05 0.14 -0.14 -0.04 3.23 3.24 1h5oA21 TRP 34 HD1 0.06 0.01 -0.62 -0.04 7.22 6.62 1h5oA21 TRP 34 HE1 0.06 0.03 -0.05 -0.04 10.20 10.20 1h5oA21 TRP 34 HE3 0.03 -0.01 -0.21 -0.04 7.59 7.36 1h5oA21 TRP 34 HZ2 0.05 0.01 -0.03 -0.04 7.44 7.43 1h5oA21 TRP 34 HZ3 0.02 0.05 -0.09 -0.04 7.13 7.07 1h5oA21 TRP 34 HH2 0.04 0.03 -0.04 -0.04 7.19 7.18 1h5oA21 LYS 35 H 0.17 0.82 0.26 -0.55 8.42 9.12 1h5oA21 LYS 35 HA 0.12 0.17 0.77 -0.75 4.32 4.62 1h5oA21 LYS 35 HB2 0.09 0.42 0.17 -0.04 1.87 2.51 1h5oA21 LYS 35 HB3 0.07 -0.08 -0.37 -0.04 1.79 1.36 1h5oA21 LYS 35 HG2 0.07 0.00 -0.23 -0.04 1.46 1.26 1h5oA21 LYS 35 HG3 0.10 -0.06 -0.36 -0.04 1.46 1.11 1h5oA21 LYS 35 HD2 0.03 0.09 -0.12 -0.04 1.69 1.65 1h5oA21 LYS 35 HD3 0.03 -0.10 -0.09 -0.04 1.68 1.47 1h5oA21 LYS 35 HE2 0.01 0.12 -0.01 -0.04 2.99 3.06 1h5oA21 LYS 35 HE3 0.03 -0.06 -0.08 -0.04 2.99 2.85 1h5oA21 CYS 36 H 0.16 0.48 0.08 -0.55 8.50 8.67 1h5oA21 CYS 36 HA 0.10 0.28 1.02 -0.75 4.58 5.23 1h5oA21 CYS 36 HB2 0.25 -0.04 0.04 -0.04 2.97 3.18 1h5oA21 CYS 36 HB3 0.18 0.05 -0.17 -0.04 2.97 2.99 1h5oA21 CYS 37 H 0.25 0.43 0.27 -0.55 8.50 8.90 1h5oA21 CYS 37 HA 0.05 0.16 1.00 -0.75 4.58 5.04 1h5oA21 CYS 37 HB2 0.18 0.11 -0.02 -0.04 2.97 3.21 1h5oA21 CYS 37 HB3 0.36 -0.03 0.05 -0.04 2.97 3.31 1h5oA21 LYS 38 H -0.04 0.39 0.32 -0.55 8.42 8.53 1h5oA21 LYS 38 HA 0.11 0.00 0.86 -0.75 4.32 4.53 1h5oA21 LYS 38 HB2 0.20 -0.06 -0.29 -0.04 1.87 1.67 1h5oA21 LYS 38 HB3 -0.13 0.08 0.17 -0.04 1.79 1.87 1h5oA21 LYS 38 HG2 0.11 -0.01 0.17 -0.04 1.46 1.69 1h5oA21 LYS 38 HG3 0.21 0.07 0.01 -0.04 1.46 1.70 1h5oA21 LYS 38 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.55 1h5oA21 LYS 38 HD3 0.03 -0.01 -0.33 -0.04 1.68 1.33 1h5oA21 LYS 38 HE2 0.04 -0.06 -0.10 -0.04 2.99 2.83 1h5oA21 LYS 38 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.96 1h5oA21 LYS 39 H 0.05 0.08 0.08 -0.55 8.42 8.08 1h5oA21 LYS 39 HA -0.01 0.31 0.37 -0.75 4.32 4.24 1h5oA21 LYS 39 HB2 0.02 0.04 0.09 -0.04 1.87 1.98 1h5oA21 LYS 39 HB3 0.00 -0.18 0.12 -0.04 1.79 1.69 1h5oA21 LYS 39 HG2 -0.00 0.17 -0.37 -0.04 1.46 1.22 1h5oA21 LYS 39 HG3 0.04 -0.07 -0.06 -0.04 1.46 1.33 1h5oA21 LYS 39 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 1h5oA21 LYS 39 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.64 1h5oA21 LYS 39 HE2 -0.00 -0.27 0.05 -0.04 2.99 2.72 1h5oA21 LYS 39 HE3 -0.01 0.32 0.09 -0.04 2.99 3.34 1h5oA21 GLY 40 H 0.00 0.08 -0.03 -0.55 8.43 7.93 1h5oA21 GLY 40 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 1h5oA21 GLY 40 HA3 -0.00 0.14 0.45 -0.51 4.01 4.09 1h5oA21 SER 41 H -0.01 0.09 0.13 -0.55 8.46 8.12 1h5oA21 SER 41 HA -0.00 0.19 0.61 -0.75 4.49 4.53 1h5oA21 SER 41 HB2 -0.01 0.03 0.10 -0.04 3.95 4.03 1h5oA21 SER 41 HB3 -0.01 -0.11 0.19 -0.04 3.93 3.96 1h5oA21 GLY 42 H -0.01 0.03 0.07 -0.55 8.43 7.97 1h5oA21 GLY 42 HA2 -0.00 0.09 0.18 -0.51 4.01 3.76 1h5oA21 GLY 42 HA3 0.00 0.17 0.30 -0.51 4.01 3.97