============================================================================= 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 28.229 -42.223 7.052 -99.200 -91.000 HIS 5 0.900 31.163 -45.669 4.291 -99.200 -91.000 HIS 10 0.900 27.171 -54.633 7.242 -99.200 -91.000 PHE 12 1.000 29.127 -58.512 8.768 -99.200 -91.000 PHE 25 1.000 39.633 -52.732 12.449 -99.200 -91.000 TRP 32 1.040 26.537 -52.503 25.341 -99.200 -91.000 TRP6 32 1.020 27.706 -50.565 25.733 -99.200 -91.000 TRP 34 1.040 25.254 -56.976 17.234 -99.200 -91.000 TRP6 34 1.020 24.027 -56.620 15.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h5oA3 TYR 1 HA -0.01 -0.15 0.20 -0.75 4.56 3.84 1h5oA3 TYR 1 HB2 -0.06 0.01 0.05 -0.04 3.06 3.02 1h5oA3 TYR 1 HB3 -0.04 0.01 0.11 -0.04 2.98 3.02 1h5oA3 TYR 1 HD2 -0.14 -0.01 -0.01 -0.04 7.15 6.95 1h5oA3 TYR 1 HE2 -0.37 0.02 -0.05 -0.04 6.85 6.41 1h5oA3 LYS 2 H -0.20 -0.03 -0.02 -0.55 8.42 7.62 1h5oA3 LYS 2 HA -0.48 0.13 0.26 -0.75 4.32 3.46 1h5oA3 LYS 2 HB2 -0.11 0.31 0.03 -0.04 1.87 2.06 1h5oA3 LYS 2 HB3 -0.09 -0.18 0.08 -0.04 1.79 1.56 1h5oA3 LYS 2 HG2 -0.07 -0.00 0.01 -0.04 1.46 1.36 1h5oA3 LYS 2 HG3 -0.11 -0.04 -0.10 -0.04 1.46 1.18 1h5oA3 LYS 2 HD2 -0.20 -0.03 0.07 -0.04 1.69 1.48 1h5oA3 LYS 2 HD3 -0.08 0.11 0.11 -0.04 1.68 1.77 1h5oA3 LYS 2 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.86 1h5oA3 LYS 2 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 1h5oA3 GLN 3 H -0.08 0.21 0.12 -0.55 8.47 8.18 1h5oA3 GLN 3 HA -0.07 0.22 0.49 -0.75 4.36 4.24 1h5oA3 GLN 3 HB2 -0.05 0.11 0.04 -0.04 2.15 2.21 1h5oA3 GLN 3 HB3 -0.03 -0.15 0.07 -0.04 2.02 1.87 1h5oA3 GLN 3 HG2 -0.07 -0.02 -0.15 -0.04 2.40 2.12 1h5oA3 GLN 3 HG3 -0.07 0.07 0.01 -0.04 2.39 2.36 1h5oA3 GLN 3 HE21 -0.09 0.01 -0.04 -0.04 6.97 6.81 1h5oA3 GLN 3 HE22 -0.06 0.05 -0.04 -0.04 7.69 7.61 1h5oA3 CYS 4 H -0.01 0.09 0.12 -0.55 8.50 8.15 1h5oA3 CYS 4 HA 0.02 0.13 0.30 -0.75 4.58 4.28 1h5oA3 CYS 4 HB2 0.04 0.10 0.02 -0.04 2.97 3.08 1h5oA3 CYS 4 HB3 0.06 0.06 -0.10 -0.04 2.97 2.95 1h5oA3 HIS 5 H 0.06 -0.01 -0.48 -0.55 8.41 7.43 1h5oA3 HIS 5 HA 0.05 0.12 0.47 -0.75 4.63 4.51 1h5oA3 HIS 5 HB2 0.07 -0.08 0.02 -0.04 3.26 3.24 1h5oA3 HIS 5 HB3 -0.08 0.08 -0.08 -0.04 3.20 3.08 1h5oA3 HIS 5 HD2 0.14 0.00 0.01 -0.04 6.97 7.08 1h5oA3 HIS 5 HE1 0.11 0.00 -0.02 -0.04 7.75 7.79 1h5oA3 LYS 6 H 0.01 0.17 -0.36 -0.55 8.42 7.69 1h5oA3 LYS 6 HA 0.00 0.06 0.45 -0.75 4.32 4.09 1h5oA3 LYS 6 HB2 -0.04 0.08 0.18 -0.04 1.87 2.04 1h5oA3 LYS 6 HB3 -0.03 -0.01 0.02 -0.04 1.79 1.72 1h5oA3 LYS 6 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 1h5oA3 LYS 6 HG3 -0.05 0.17 0.16 -0.04 1.46 1.70 1h5oA3 LYS 6 HD2 -0.05 -0.04 0.07 -0.04 1.69 1.63 1h5oA3 LYS 6 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.60 1h5oA3 LYS 6 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.90 1h5oA3 LYS 6 HE3 -0.07 0.06 -0.01 -0.04 2.99 2.93 1h5oA3 LYS 7 H -0.02 0.14 -0.17 -0.55 8.42 7.81 1h5oA3 LYS 7 HA -0.00 0.06 0.51 -0.75 4.32 4.14 1h5oA3 LYS 7 HB2 0.07 -0.03 0.05 -0.04 1.87 1.92 1h5oA3 LYS 7 HB3 0.15 0.06 -0.07 -0.04 1.79 1.88 1h5oA3 LYS 7 HG2 -0.12 -0.03 0.02 -0.04 1.46 1.29 1h5oA3 LYS 7 HG3 -0.30 -0.04 -0.03 -0.04 1.46 1.05 1h5oA3 LYS 7 HD2 -0.07 0.01 -0.07 -0.04 1.69 1.52 1h5oA3 LYS 7 HD3 -0.21 -0.05 -0.03 -0.04 1.68 1.35 1h5oA3 LYS 7 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 1h5oA3 LYS 7 HE3 0.07 0.07 0.02 -0.04 2.99 3.11 1h5oA3 GLY 8 H -0.01 0.37 -0.12 -0.55 8.43 8.13 1h5oA3 GLY 8 HA2 -0.05 0.15 0.79 -0.51 4.01 4.39 1h5oA3 GLY 8 HA3 -0.14 0.01 0.31 -0.51 4.01 3.68 1h5oA3 GLY 9 H 0.05 0.17 0.08 -0.55 8.43 8.18 1h5oA3 GLY 9 HA2 0.12 0.04 0.30 -0.51 4.01 3.96 1h5oA3 GLY 9 HA3 0.10 0.26 0.86 -0.51 4.01 4.71 1h5oA3 HIS 10 H 0.12 0.40 0.23 -0.55 8.41 8.61 1h5oA3 HIS 10 HA -0.08 0.08 0.65 -0.75 4.63 4.52 1h5oA3 HIS 10 HB2 -0.08 0.11 -0.24 -0.04 3.26 3.01 1h5oA3 HIS 10 HB3 -0.47 0.01 -0.02 -0.04 3.20 2.68 1h5oA3 HIS 10 HD2 -0.03 0.05 0.08 -0.04 6.97 7.02 1h5oA3 HIS 10 HE1 -0.10 -0.01 0.03 -0.04 7.75 7.63 1h5oA3 CYS 11 H -0.83 0.15 0.12 -0.55 8.50 7.40 1h5oA3 CYS 11 HA -0.05 0.10 0.48 -0.75 4.58 4.35 1h5oA3 CYS 11 HB2 -0.09 0.08 0.08 -0.04 2.97 3.00 1h5oA3 CYS 11 HB3 -0.23 0.01 0.21 -0.04 2.97 2.93 1h5oA3 PHE 12 H 0.10 0.61 0.41 -0.55 8.34 8.90 1h5oA3 PHE 12 HA -0.18 0.15 0.92 -0.75 4.62 4.76 1h5oA3 PHE 12 HB2 -0.06 0.09 0.05 -0.04 3.15 3.19 1h5oA3 PHE 12 HB3 -0.15 -0.01 0.05 -0.04 3.06 2.91 1h5oA3 PHE 12 HD2 0.03 -0.01 0.04 -0.04 7.28 7.30 1h5oA3 PHE 12 HE2 0.06 -0.00 -0.01 -0.04 7.38 7.38 1h5oA3 PHE 12 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.22 1h5oA3 PRO 13 HA -1.59 0.02 0.43 -0.51 4.44 2.79 1h5oA3 PRO 13 HB2 -0.40 -0.10 0.06 -0.04 2.28 1.80 1h5oA3 PRO 13 HB3 -0.67 0.03 0.13 -0.04 2.02 1.48 1h5oA3 PRO 13 HG2 -0.49 0.06 0.09 -0.04 2.03 1.65 1h5oA3 PRO 13 HG3 -1.80 0.05 0.08 -0.04 2.03 0.32 1h5oA3 PRO 13 HD2 -0.26 0.13 0.21 -0.04 3.68 3.72 1h5oA3 PRO 13 HD3 -0.64 0.20 0.23 -0.04 3.65 3.40 1h5oA3 LYS 14 H -0.15 0.22 0.27 -0.55 8.42 8.21 1h5oA3 LYS 14 HA -0.03 0.14 0.44 -0.75 4.32 4.12 1h5oA3 LYS 14 HB2 0.00 -0.00 0.06 -0.04 1.87 1.89 1h5oA3 LYS 14 HB3 0.05 0.16 0.11 -0.04 1.79 2.07 1h5oA3 LYS 14 HG2 0.06 -0.07 0.20 -0.04 1.46 1.60 1h5oA3 LYS 14 HG3 0.00 -0.03 -0.06 -0.04 1.46 1.33 1h5oA3 LYS 14 HD2 0.03 -0.02 0.00 -0.04 1.69 1.65 1h5oA3 LYS 14 HD3 0.07 0.10 0.10 -0.04 1.68 1.90 1h5oA3 LYS 14 HE2 0.07 -0.02 0.03 -0.04 2.99 3.03 1h5oA3 LYS 14 HE3 0.12 -0.04 0.06 -0.04 2.99 3.09 1h5oA3 GLU 15 H -0.11 -0.05 -0.23 -0.55 8.60 7.65 1h5oA3 GLU 15 HA -0.05 0.12 0.46 -0.75 4.29 4.07 1h5oA3 GLU 15 HB2 -0.05 0.02 0.01 -0.04 2.09 2.03 1h5oA3 GLU 15 HB3 -0.04 -0.02 0.05 -0.04 1.99 1.94 1h5oA3 GLU 15 HG2 -0.14 -0.12 0.01 -0.04 2.34 2.05 1h5oA3 GLU 15 HG3 -0.10 0.05 -0.18 -0.04 2.34 2.07 1h5oA3 LYS 16 H -0.15 0.01 -0.33 -0.55 8.42 7.39 1h5oA3 LYS 16 HA -0.11 0.02 0.32 -0.75 4.32 3.79 1h5oA3 LYS 16 HB2 -0.19 0.10 -0.01 -0.04 1.87 1.73 1h5oA3 LYS 16 HB3 -0.21 0.03 0.03 -0.04 1.79 1.59 1h5oA3 LYS 16 HG2 -0.18 -0.12 0.01 -0.04 1.46 1.12 1h5oA3 LYS 16 HG3 -0.16 0.01 0.04 -0.04 1.46 1.31 1h5oA3 LYS 16 HD2 -0.10 0.01 -0.11 -0.04 1.69 1.45 1h5oA3 LYS 16 HD3 -0.09 -0.02 -0.02 -0.04 1.68 1.50 1h5oA3 LYS 16 HE2 -0.13 0.00 0.05 -0.04 2.99 2.87 1h5oA3 LYS 16 HE3 -0.08 -0.00 0.00 -0.04 2.99 2.87 1h5oA3 ILE 17 H -0.13 0.03 0.12 -0.55 8.25 7.71 1h5oA3 ILE 17 HA -0.09 0.11 0.34 -0.75 4.18 3.79 1h5oA3 ILE 17 HB -0.11 -0.05 0.10 -0.04 1.89 1.78 1h5oA3 ILE 17 HG12 -0.06 0.06 -0.01 -0.04 1.49 1.44 1h5oA3 ILE 17 HG13 -0.08 -0.04 0.07 -0.04 1.21 1.12 1h5oA3 ILE 17 HG23 -0.07 0.00 -0.22 -0.04 0.93 0.60 1h5oA3 ILE 17 HD13 -0.06 -0.01 0.00 -0.04 0.88 0.77 1h5oA3 CYS 18 H -0.09 0.18 0.17 -0.55 8.50 8.22 1h5oA3 CYS 18 HA -0.13 0.10 0.78 -0.75 4.58 4.58 1h5oA3 CYS 18 HB2 -0.06 0.03 -0.02 -0.04 2.97 2.88 1h5oA3 CYS 18 HB3 -0.06 0.07 0.01 -0.04 2.97 2.95 1h5oA3 LEU 19 H -0.08 0.17 0.01 -0.55 8.37 7.93 1h5oA3 LEU 19 HA -0.05 0.05 0.74 -0.75 4.35 4.34 1h5oA3 LEU 19 HB2 -0.07 0.01 -0.20 -0.04 1.64 1.34 1h5oA3 LEU 19 HB3 -0.05 0.01 0.07 -0.04 1.64 1.63 1h5oA3 LEU 19 HG -0.04 -0.02 -0.06 -0.04 1.64 1.48 1h5oA3 LEU 19 HD13 -0.03 -0.00 -0.17 -0.04 0.93 0.69 1h5oA3 LEU 19 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 1h5oA3 PRO 20 HA -0.04 0.08 0.32 -0.51 4.44 4.29 1h5oA3 PRO 20 HB2 -0.03 -0.01 -0.02 -0.04 2.28 2.18 1h5oA3 PRO 20 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 1h5oA3 PRO 20 HG2 -0.04 0.02 -0.15 -0.04 2.03 1.82 1h5oA3 PRO 20 HG3 -0.03 0.01 0.02 -0.04 2.03 2.00 1h5oA3 PRO 20 HD2 -0.05 0.10 0.28 -0.04 3.68 3.98 1h5oA3 PRO 20 HD3 -0.03 0.08 0.14 -0.04 3.65 3.80 1h5oA3 PRO 21 HA -0.05 0.26 0.34 -0.51 4.44 4.48 1h5oA3 PRO 21 HB2 -0.03 -0.05 0.11 -0.04 2.28 2.27 1h5oA3 PRO 21 HB3 -0.04 0.05 0.09 -0.04 2.02 2.08 1h5oA3 PRO 21 HG2 -0.03 0.02 0.09 -0.04 2.03 2.07 1h5oA3 PRO 21 HG3 -0.04 0.08 0.11 -0.04 2.03 2.14 1h5oA3 PRO 21 HD2 -0.03 0.08 0.17 -0.04 3.68 3.86 1h5oA3 PRO 21 HD3 -0.04 0.10 0.21 -0.04 3.65 3.88 1h5oA3 SER 22 H -0.04 0.08 -0.20 -0.55 8.46 7.75 1h5oA3 SER 22 HA -0.04 0.18 0.68 -0.75 4.49 4.55 1h5oA3 SER 22 HB2 -0.03 0.02 0.15 -0.04 3.95 4.05 1h5oA3 SER 22 HB3 -0.03 -0.01 0.04 -0.04 3.93 3.90 1h5oA3 SER 23 H -0.07 0.48 -0.66 -0.55 8.46 7.66 1h5oA3 SER 23 HA -0.13 0.09 0.52 -0.75 4.49 4.22 1h5oA3 SER 23 HB2 -0.08 0.13 -0.14 -0.04 3.95 3.82 1h5oA3 SER 23 HB3 -0.12 -0.01 0.06 -0.04 3.93 3.82 1h5oA3 ASP 24 H -0.16 0.19 -0.01 -0.55 8.40 7.87 1h5oA3 ASP 24 HA -0.30 0.03 0.85 -0.75 4.63 4.46 1h5oA3 ASP 24 HB2 -0.03 0.08 -0.09 -0.04 2.71 2.63 1h5oA3 ASP 24 HB3 -0.07 0.01 -0.13 -0.04 2.70 2.47 1h5oA3 PHE 25 H -0.13 0.74 0.33 -0.55 8.34 8.74 1h5oA3 PHE 25 HA 0.01 0.16 0.86 -0.75 4.62 4.90 1h5oA3 PHE 25 HB2 0.02 0.00 0.11 -0.04 3.15 3.24 1h5oA3 PHE 25 HB3 0.01 -0.14 0.11 -0.04 3.06 2.99 1h5oA3 PHE 25 HD2 0.01 -0.02 -0.06 -0.04 7.28 7.16 1h5oA3 PHE 25 HE2 0.01 0.00 -0.11 -0.04 7.38 7.23 1h5oA3 PHE 25 HZ 0.00 0.05 -0.11 -0.04 7.32 7.22 1h5oA3 GLY 26 H 0.17 0.07 0.06 -0.55 8.43 8.19 1h5oA3 GLY 26 HA2 0.03 -0.00 0.35 -0.51 4.01 3.88 1h5oA3 GLY 26 HA3 0.05 0.19 0.29 -0.51 4.01 4.02 1h5oA3 LYS 27 H -0.02 0.12 0.09 -0.55 8.42 8.06 1h5oA3 LYS 27 HA 0.04 0.18 0.66 -0.75 4.32 4.45 1h5oA3 LYS 27 HB2 -0.04 0.08 0.06 -0.04 1.87 1.93 1h5oA3 LYS 27 HB3 -0.09 0.15 0.13 -0.04 1.79 1.93 1h5oA3 LYS 27 HG2 -0.12 -0.10 0.17 -0.04 1.46 1.36 1h5oA3 LYS 27 HG3 -0.08 -0.03 0.21 -0.04 1.46 1.52 1h5oA3 LYS 27 HD2 -0.40 -0.01 0.11 -0.04 1.69 1.34 1h5oA3 LYS 27 HD3 -0.52 0.15 0.15 -0.04 1.68 1.42 1h5oA3 LYS 27 HE2 -0.27 -0.03 0.07 -0.04 2.99 2.71 1h5oA3 LYS 27 HE3 -0.20 -0.03 0.07 -0.04 2.99 2.79 1h5oA3 MET 28 H 0.06 0.43 -0.05 -0.55 8.47 8.36 1h5oA3 MET 28 HA 0.00 0.16 0.46 -0.75 4.52 4.40 1h5oA3 MET 28 HB2 0.06 0.04 0.06 -0.04 2.15 2.27 1h5oA3 MET 28 HB3 0.01 -0.13 0.08 -0.04 2.03 1.94 1h5oA3 MET 28 HG2 -0.03 0.04 -0.10 -0.04 2.63 2.50 1h5oA3 MET 28 HG3 0.08 0.00 -0.25 -0.04 2.56 2.35 1h5oA3 MET 28 HE3 -0.10 -0.02 -0.15 -0.04 2.10 1.78 1h5oA3 ASP 29 H 0.02 0.07 0.02 -0.55 8.40 7.95 1h5oA3 ASP 29 HA 0.00 0.30 0.79 -0.75 4.63 4.97 1h5oA3 ASP 29 HB2 -0.02 -0.31 0.24 -0.04 2.71 2.57 1h5oA3 ASP 29 HB3 0.00 -0.03 0.26 -0.04 2.70 2.89 1h5oA3 CYS 30 H 0.03 0.48 -0.69 -0.55 8.50 7.77 1h5oA3 CYS 30 HA 0.03 0.15 0.72 -0.75 4.58 4.73 1h5oA3 CYS 30 HB2 0.07 -0.13 -0.52 -0.04 2.97 2.35 1h5oA3 CYS 30 HB3 0.10 0.16 -0.29 -0.04 2.97 2.90 1h5oA3 ARG 31 H -0.02 0.08 -0.00 -0.55 8.46 7.96 1h5oA3 ARG 31 HA -0.12 0.14 0.35 -0.75 4.34 3.96 1h5oA3 ARG 31 HB2 -0.81 0.06 0.07 -0.04 1.90 1.18 1h5oA3 ARG 31 HB3 -1.31 -0.03 -0.01 -0.04 1.80 0.41 1h5oA3 ARG 31 HG2 -0.36 -0.11 0.08 -0.04 1.67 1.24 1h5oA3 ARG 31 HG3 -0.32 0.07 0.09 -0.04 1.67 1.46 1h5oA3 ARG 31 HD2 -0.88 0.05 -0.00 -0.04 3.22 2.35 1h5oA3 ARG 31 HD3 -1.26 -0.01 -0.02 -0.04 3.22 1.88 1h5oA3 TRP 32 H 0.08 0.12 0.14 -0.55 7.97 7.77 1h5oA3 TRP 32 HA -0.03 0.15 0.28 -0.75 4.62 4.27 1h5oA3 TRP 32 HB2 -0.07 0.02 0.16 -0.04 3.23 3.31 1h5oA3 TRP 32 HB3 -0.06 -0.07 0.14 -0.04 3.23 3.20 1h5oA3 TRP 32 HD1 0.00 -0.03 -0.06 -0.04 7.22 7.09 1h5oA3 TRP 32 HE1 0.01 -0.00 -0.01 -0.04 10.20 10.15 1h5oA3 TRP 32 HE3 -0.03 0.01 0.06 -0.04 7.59 7.59 1h5oA3 TRP 32 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.41 1h5oA3 TRP 32 HZ3 -0.01 0.02 0.03 -0.04 7.13 7.13 1h5oA3 TRP 32 HH2 -0.00 -0.00 0.02 -0.04 7.19 7.17 1h5oA3 ARG 33 H 0.15 0.01 -0.19 -0.55 8.46 7.88 1h5oA3 ARG 33 HA -0.05 0.27 0.86 -0.75 4.34 4.67 1h5oA3 ARG 33 HB2 0.26 -0.05 0.08 -0.04 1.90 2.14 1h5oA3 ARG 33 HB3 0.15 0.00 0.19 -0.04 1.80 2.10 1h5oA3 ARG 33 HG2 -0.05 0.10 -0.07 -0.04 1.67 1.61 1h5oA3 ARG 33 HG3 0.29 -0.09 -0.15 -0.04 1.67 1.68 1h5oA3 ARG 33 HD2 0.18 -0.03 0.01 -0.04 3.22 3.34 1h5oA3 ARG 33 HD3 0.11 0.02 0.01 -0.04 3.22 3.32 1h5oA3 TRP 34 H 0.23 0.50 -0.49 -0.55 7.97 7.66 1h5oA3 TRP 34 HA 0.03 0.02 0.87 -0.75 4.62 4.78 1h5oA3 TRP 34 HB2 0.03 -0.09 -0.08 -0.04 3.23 3.04 1h5oA3 TRP 34 HB3 0.04 0.22 -0.16 -0.04 3.23 3.29 1h5oA3 TRP 34 HD1 0.05 0.05 -0.69 -0.04 7.22 6.60 1h5oA3 TRP 34 HE1 0.06 0.03 -0.05 -0.04 10.20 10.20 1h5oA3 TRP 34 HE3 0.00 -0.00 -0.32 -0.04 7.59 7.23 1h5oA3 TRP 34 HZ2 0.05 0.01 -0.01 -0.04 7.44 7.45 1h5oA3 TRP 34 HZ3 0.01 0.11 -0.05 -0.04 7.13 7.16 1h5oA3 TRP 34 HH2 0.05 0.03 -0.01 -0.04 7.19 7.22 1h5oA3 LYS 35 H 0.17 0.70 0.20 -0.55 8.42 8.93 1h5oA3 LYS 35 HA 0.11 0.26 0.78 -0.75 4.32 4.72 1h5oA3 LYS 35 HB2 0.06 0.36 0.05 -0.04 1.87 2.29 1h5oA3 LYS 35 HB3 0.06 -0.07 -0.28 -0.04 1.79 1.46 1h5oA3 LYS 35 HG2 0.04 -0.01 -0.18 -0.04 1.46 1.27 1h5oA3 LYS 35 HG3 0.06 -0.04 -0.21 -0.04 1.46 1.22 1h5oA3 LYS 35 HD2 0.00 -0.00 -0.12 -0.04 1.69 1.53 1h5oA3 LYS 35 HD3 0.01 -0.08 -0.08 -0.04 1.68 1.49 1h5oA3 LYS 35 HE2 -0.03 0.00 0.01 -0.04 2.99 2.94 1h5oA3 LYS 35 HE3 -0.03 0.12 0.01 -0.04 2.99 3.05 1h5oA3 CYS 36 H 0.12 0.51 0.10 -0.55 8.50 8.69 1h5oA3 CYS 36 HA 0.10 0.22 0.81 -0.75 4.58 4.94 1h5oA3 CYS 36 HB2 0.19 -0.03 0.09 -0.04 2.97 3.18 1h5oA3 CYS 36 HB3 0.16 0.03 -0.10 -0.04 2.97 3.03 1h5oA3 CYS 37 H 0.22 0.44 0.34 -0.55 8.50 8.96 1h5oA3 CYS 37 HA -0.00 0.07 0.75 -0.75 4.58 4.65 1h5oA3 CYS 37 HB2 0.17 0.06 0.06 -0.04 2.97 3.22 1h5oA3 CYS 37 HB3 0.41 -0.02 0.21 -0.04 2.97 3.53 1h5oA3 LYS 38 H -0.15 0.41 0.27 -0.55 8.42 8.39 1h5oA3 LYS 38 HA 0.02 0.08 0.61 -0.75 4.32 4.28 1h5oA3 LYS 38 HB2 0.13 -0.04 -0.33 -0.04 1.87 1.59 1h5oA3 LYS 38 HB3 -0.05 -0.09 -0.15 -0.04 1.79 1.46 1h5oA3 LYS 38 HG2 0.29 -0.15 -0.25 -0.04 1.46 1.32 1h5oA3 LYS 38 HG3 0.14 0.21 -0.27 -0.04 1.46 1.51 1h5oA3 LYS 38 HD2 0.05 -0.09 0.06 -0.04 1.69 1.66 1h5oA3 LYS 38 HD3 0.08 0.10 -0.28 -0.04 1.68 1.55 1h5oA3 LYS 38 HE2 0.08 0.12 -0.24 -0.04 2.99 2.91 1h5oA3 LYS 38 HE3 0.07 -0.07 -0.05 -0.04 2.99 2.89 1h5oA3 LYS 39 H -0.01 0.21 0.07 -0.55 8.42 8.13 1h5oA3 LYS 39 HA -0.08 0.13 0.42 -0.75 4.32 4.03 1h5oA3 LYS 39 HB2 -0.00 0.09 -0.17 -0.04 1.87 1.75 1h5oA3 LYS 39 HB3 -0.02 -0.20 -0.07 -0.04 1.79 1.46 1h5oA3 LYS 39 HG2 -0.04 0.12 0.10 -0.04 1.46 1.61 1h5oA3 LYS 39 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.45 1h5oA3 LYS 39 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1h5oA3 LYS 39 HD3 -0.01 -0.08 -0.01 -0.04 1.68 1.54 1h5oA3 LYS 39 HE2 -0.02 0.21 0.02 -0.04 2.99 3.16 1h5oA3 LYS 39 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.96 1h5oA3 GLY 40 H -0.03 0.09 0.08 -0.55 8.43 8.02 1h5oA3 GLY 40 HA2 0.01 0.01 0.35 -0.51 4.01 3.87 1h5oA3 GLY 40 HA3 0.05 0.19 0.70 -0.51 4.01 4.44 1h5oA3 SER 41 H 0.00 0.08 0.02 -0.55 8.46 8.02 1h5oA3 SER 41 HA 0.01 0.19 0.76 -0.75 4.49 4.69 1h5oA3 SER 41 HB2 0.00 0.03 0.12 -0.04 3.95 4.07 1h5oA3 SER 41 HB3 0.01 -0.00 0.08 -0.04 3.93 3.98 1h5oA3 GLY 42 H 0.02 0.46 -0.47 -0.55 8.43 7.90 1h5oA3 GLY 42 HA2 0.01 0.10 0.29 -0.51 4.01 3.89 1h5oA3 GLY 42 HA3 0.01 0.06 0.12 -0.51 4.01 3.69