============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 3 0.900 19.750 -8.193 -27.049 -99.200 -91.000 PHE 17 1.000 9.483 -1.071 -6.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aq5A14 GLY 1 HA2 0.02 -0.06 0.21 -0.51 4.01 3.67 1aq5A14 GLY 1 HA3 0.01 -0.04 0.18 -0.51 4.01 3.65 1aq5A14 SER 2 H 0.04 0.19 0.15 -0.55 8.46 8.29 1aq5A14 SER 2 HA 0.04 0.11 0.76 -0.75 4.49 4.65 1aq5A14 SER 2 HB2 0.03 0.06 -0.25 -0.04 3.95 3.75 1aq5A14 SER 2 HB3 0.04 -0.00 0.00 -0.04 3.93 3.92 1aq5A14 HIS 3 H 0.13 0.10 0.09 -0.55 8.41 8.18 1aq5A14 HIS 3 HA 0.00 0.22 0.82 -0.75 4.63 4.93 1aq5A14 HIS 3 HB2 0.00 0.01 -0.01 -0.04 3.26 3.22 1aq5A14 HIS 3 HB3 0.00 0.04 -0.01 -0.04 3.20 3.19 1aq5A14 HIS 3 HD2 0.00 0.11 0.04 -0.04 6.97 7.07 1aq5A14 HIS 3 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 1aq5A14 MET 4 H -0.39 0.13 0.08 -0.55 8.47 7.75 1aq5A14 MET 4 HA -0.06 0.11 0.46 -0.75 4.52 4.27 1aq5A14 MET 4 HB2 -0.25 -0.02 0.22 -0.04 2.15 2.05 1aq5A14 MET 4 HB3 -0.08 0.00 0.16 -0.04 2.03 2.07 1aq5A14 MET 4 HG2 -0.11 0.00 0.03 -0.04 2.63 2.52 1aq5A14 MET 4 HG3 -0.08 0.04 0.01 -0.04 2.56 2.49 1aq5A14 MET 4 HE3 -0.28 0.00 0.03 -0.04 2.10 1.81 1aq5A14 GLU 5 H 0.00 0.44 0.21 -0.55 8.60 8.71 1aq5A14 GLU 5 HA 0.01 0.10 0.91 -0.75 4.29 4.56 1aq5A14 GLU 5 HB2 0.04 0.00 -0.05 -0.04 2.09 2.04 1aq5A14 GLU 5 HB3 0.02 0.09 0.02 -0.04 1.99 2.08 1aq5A14 GLU 5 HG2 0.03 -0.01 -0.02 -0.04 2.34 2.29 1aq5A14 GLU 5 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 1aq5A14 GLU 6 H 0.00 0.10 0.10 -0.55 8.60 8.26 1aq5A14 GLU 6 HA -0.00 0.03 0.31 -0.75 4.29 3.87 1aq5A14 GLU 6 HB2 0.00 0.00 0.14 -0.04 2.09 2.19 1aq5A14 GLU 6 HB3 0.00 -0.03 -0.00 -0.04 1.99 1.91 1aq5A14 GLU 6 HG2 -0.00 0.02 0.06 -0.04 2.34 2.38 1aq5A14 GLU 6 HG3 -0.00 0.04 0.06 -0.04 2.34 2.39 1aq5A14 ASP 7 H 0.00 0.09 0.05 -0.55 8.40 7.99 1aq5A14 ASP 7 HA 0.00 -0.10 0.40 -0.75 4.63 4.18 1aq5A14 ASP 7 HB2 0.01 0.38 0.05 -0.04 2.71 3.11 1aq5A14 ASP 7 HB3 0.00 0.05 -0.02 -0.04 2.70 2.69 1aq5A14 PRO 8 HA -0.00 0.18 0.54 -0.51 4.44 4.65 1aq5A14 PRO 8 HB2 -0.00 0.10 0.04 -0.04 2.28 2.37 1aq5A14 PRO 8 HB3 -0.00 0.07 0.13 -0.04 2.02 2.18 1aq5A14 PRO 8 HG2 0.00 -0.07 0.14 -0.04 2.03 2.06 1aq5A14 PRO 8 HG3 0.00 0.12 0.09 -0.04 2.03 2.20 1aq5A14 PRO 8 HD2 0.00 0.04 0.14 -0.04 3.68 3.82 1aq5A14 PRO 8 HD3 0.00 0.09 0.16 -0.04 3.65 3.86 1aq5A14 CYS 9 H -0.00 0.05 0.00 -0.55 8.50 8.01 1aq5A14 CYS 9 HA -0.01 0.31 0.81 -0.75 4.58 4.94 1aq5A14 CYS 9 HB2 -0.00 -0.05 0.06 -0.04 2.97 2.94 1aq5A14 CYS 9 HB3 -0.00 0.03 0.17 -0.04 2.97 3.13 1aq5A14 GLU 10 H -0.00 0.28 -0.30 -0.55 8.60 8.03 1aq5A14 GLU 10 HA 0.01 0.07 0.35 -0.75 4.29 3.96 1aq5A14 GLU 10 HB2 -0.01 0.20 -0.39 -0.04 2.09 1.85 1aq5A14 GLU 10 HB3 -0.00 -0.24 0.19 -0.04 1.99 1.90 1aq5A14 GLU 10 HG2 -0.00 0.02 0.04 -0.04 2.34 2.35 1aq5A14 GLU 10 HG3 -0.01 0.07 -0.05 -0.04 2.34 2.31 1aq5A14 CYS 11 H 0.00 0.00 -0.44 -0.55 8.50 7.52 1aq5A14 CYS 11 HA 0.01 0.15 0.34 -0.75 4.58 4.33 1aq5A14 CYS 11 HB2 0.01 -0.08 0.05 -0.04 2.97 2.91 1aq5A14 CYS 11 HB3 0.01 0.08 -0.02 -0.04 2.97 2.99 1aq5A14 LYS 12 H 0.01 -0.09 -0.62 -0.55 8.42 7.16 1aq5A14 LYS 12 HA 0.02 0.22 0.89 -0.75 4.32 4.70 1aq5A14 LYS 12 HB2 0.02 -0.01 -0.02 -0.04 1.87 1.81 1aq5A14 LYS 12 HB3 0.02 0.05 0.04 -0.04 1.79 1.86 1aq5A14 LYS 12 HG2 0.01 0.05 -0.04 -0.04 1.46 1.44 1aq5A14 LYS 12 HG3 0.01 0.14 -0.17 -0.04 1.46 1.40 1aq5A14 LYS 12 HD2 0.01 -0.10 -0.30 -0.04 1.69 1.26 1aq5A14 LYS 12 HD3 0.01 0.01 -0.11 -0.04 1.68 1.55 1aq5A14 LYS 12 HE2 0.01 0.03 -0.05 -0.04 2.99 2.93 1aq5A14 LYS 12 HE3 0.01 0.04 -0.06 -0.04 2.99 2.94 1aq5A14 SER 13 H 0.02 -0.01 -0.06 -0.55 8.46 7.87 1aq5A14 SER 13 HA 0.04 0.17 0.60 -0.75 4.49 4.55 1aq5A14 SER 13 HB2 0.01 -0.17 0.24 -0.04 3.95 3.99 1aq5A14 SER 13 HB3 0.01 0.09 0.04 -0.04 3.93 4.04 1aq5A14 ILE 14 H 0.03 0.51 0.05 -0.55 8.25 8.29 1aq5A14 ILE 14 HA 0.02 0.14 0.56 -0.75 4.18 4.14 1aq5A14 ILE 14 HB 0.02 0.10 0.10 -0.04 1.89 2.07 1aq5A14 ILE 14 HG12 -0.05 0.02 -0.01 -0.04 1.49 1.41 1aq5A14 ILE 14 HG13 -0.02 -0.15 -0.03 -0.04 1.21 0.97 1aq5A14 ILE 14 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 1aq5A14 ILE 14 HD13 -0.01 0.05 -0.08 -0.04 0.88 0.79 1aq5A14 VAL 15 H 0.05 0.15 -0.23 -0.55 8.24 7.66 1aq5A14 VAL 15 HA 0.08 0.13 0.55 -0.75 4.13 4.13 1aq5A14 VAL 15 HB 0.03 0.06 0.03 -0.04 2.12 2.20 1aq5A14 VAL 15 HG13 0.03 0.01 0.06 -0.04 0.97 1.03 1aq5A14 VAL 15 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 1aq5A14 LYS 16 H 0.07 0.07 -0.57 -0.55 8.42 7.44 1aq5A14 LYS 16 HA 0.03 0.06 0.47 -0.75 4.32 4.13 1aq5A14 LYS 16 HB2 0.04 0.10 0.21 -0.04 1.87 2.18 1aq5A14 LYS 16 HB3 0.07 -0.07 0.29 -0.04 1.79 2.04 1aq5A14 LYS 16 HG2 0.04 -0.06 -0.10 -0.04 1.46 1.29 1aq5A14 LYS 16 HG3 0.04 -0.01 0.01 -0.04 1.46 1.46 1aq5A14 LYS 16 HD2 0.08 0.01 0.09 -0.04 1.69 1.83 1aq5A14 LYS 16 HD3 0.11 -0.02 -0.28 -0.04 1.68 1.45 1aq5A14 LYS 16 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.93 1aq5A14 LYS 16 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 1aq5A14 PHE 17 H 0.22 0.31 -0.32 -0.55 8.34 8.00 1aq5A14 PHE 17 HA 0.00 0.05 0.41 -0.75 4.62 4.32 1aq5A14 PHE 17 HB2 0.00 0.02 0.13 -0.04 3.15 3.26 1aq5A14 PHE 17 HB3 0.00 0.11 0.19 -0.04 3.06 3.33 1aq5A14 PHE 17 HD2 0.00 0.07 -0.10 -0.04 7.28 7.22 1aq5A14 PHE 17 HE2 0.00 0.00 -0.05 -0.04 7.38 7.30 1aq5A14 PHE 17 HZ 0.00 0.00 -0.03 -0.04 7.32 7.25 1aq5A14 GLN 18 H 0.21 0.20 -0.62 -0.55 8.47 7.72 1aq5A14 GLN 18 HA -0.06 0.03 0.36 -0.75 4.36 3.94 1aq5A14 GLN 18 HB2 0.08 0.12 0.21 -0.04 2.15 2.51 1aq5A14 GLN 18 HB3 0.03 -0.02 0.01 -0.04 2.02 1.99 1aq5A14 GLN 18 HG2 0.17 -0.05 0.05 -0.04 2.40 2.54 1aq5A14 GLN 18 HG3 0.21 0.34 0.13 -0.04 2.39 3.02 1aq5A14 GLN 18 HE21 0.05 -0.01 -0.02 -0.04 6.97 6.95 1aq5A14 GLN 18 HE22 0.08 0.00 -0.02 -0.04 7.69 7.72 1aq5A14 THR 19 H -0.02 0.48 -0.22 -0.55 8.28 7.96 1aq5A14 THR 19 HA -0.05 0.00 0.41 -0.75 4.39 4.00 1aq5A14 THR 19 HB -0.03 0.24 0.18 -0.04 4.32 4.67 1aq5A14 THR 19 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.06 1aq5A14 LYS 20 H -0.17 0.35 -0.47 -0.55 8.42 7.59 1aq5A14 LYS 20 HA -0.11 0.01 0.46 -0.75 4.32 3.93 1aq5A14 LYS 20 HB2 -0.35 0.30 0.23 -0.04 1.87 2.01 1aq5A14 LYS 20 HB3 -0.19 -0.05 0.06 -0.04 1.79 1.58 1aq5A14 LYS 20 HG2 -0.06 -0.05 0.03 -0.04 1.46 1.34 1aq5A14 LYS 20 HG3 -0.06 0.12 0.06 -0.04 1.46 1.54 1aq5A14 LYS 20 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.62 1aq5A14 LYS 20 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1aq5A14 LYS 20 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 1aq5A14 LYS 20 HE3 0.04 0.00 -0.04 -0.04 2.99 2.95 1aq5A14 VAL 21 H -0.36 0.48 -0.26 -0.55 8.24 7.55 1aq5A14 VAL 21 HA -0.19 0.01 0.53 -0.75 4.13 3.72 1aq5A14 VAL 21 HB -0.33 0.20 0.25 -0.04 2.12 2.21 1aq5A14 VAL 21 HG13 -0.06 -0.02 -0.07 -0.04 0.97 0.78 1aq5A14 VAL 21 HG23 -0.50 -0.00 0.02 -0.04 0.95 0.42 1aq5A14 GLU 22 H -0.12 0.34 -0.37 -0.55 8.60 7.91 1aq5A14 GLU 22 HA -0.04 0.04 0.49 -0.75 4.29 4.02 1aq5A14 GLU 22 HB2 -0.06 0.23 0.32 -0.04 2.09 2.54 1aq5A14 GLU 22 HB3 -0.03 -0.03 0.04 -0.04 1.99 1.93 1aq5A14 GLU 22 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.26 1aq5A14 GLU 22 HG3 -0.04 0.12 -0.09 -0.04 2.34 2.29 1aq5A14 GLU 23 H -0.06 0.48 -0.02 -0.55 8.60 8.46 1aq5A14 GLU 23 HA -0.03 0.05 0.47 -0.75 4.29 4.02 1aq5A14 GLU 23 HB2 -0.05 0.08 0.11 -0.04 2.09 2.20 1aq5A14 GLU 23 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.98 1aq5A14 GLU 23 HG2 -0.04 -0.08 0.07 -0.04 2.34 2.25 1aq5A14 GLU 23 HG3 -0.04 0.10 0.09 -0.04 2.34 2.45 1aq5A14 LEU 24 H -0.07 0.38 -0.25 -0.55 8.37 7.88 1aq5A14 LEU 24 HA -0.03 0.03 0.43 -0.75 4.35 4.02 1aq5A14 LEU 24 HB2 -0.08 0.33 0.25 -0.04 1.64 2.10 1aq5A14 LEU 24 HB3 -0.06 0.02 0.12 -0.04 1.64 1.67 1aq5A14 LEU 24 HG -0.03 -0.05 -0.00 -0.04 1.64 1.52 1aq5A14 LEU 24 HD13 -0.03 -0.00 0.03 -0.04 0.93 0.89 1aq5A14 LEU 24 HD23 -0.04 -0.00 -0.00 -0.04 0.89 0.81 1aq5A14 ILE 25 H -0.05 0.54 -0.19 -0.55 8.25 8.00 1aq5A14 ILE 25 HA -0.02 -0.01 0.42 -0.75 4.18 3.83 1aq5A14 ILE 25 HB -0.03 0.41 0.29 -0.04 1.89 2.52 1aq5A14 ILE 25 HG12 -0.01 0.00 0.06 -0.04 1.49 1.50 1aq5A14 ILE 25 HG13 -0.01 -0.06 0.07 -0.04 1.21 1.18 1aq5A14 ILE 25 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.75 1aq5A14 ILE 25 HD13 -0.02 -0.03 0.02 -0.04 0.88 0.81 1aq5A14 ASN 26 H -0.02 0.39 -0.40 -0.55 8.53 7.95 1aq5A14 ASN 26 HA -0.01 0.01 0.42 -0.75 4.76 4.43 1aq5A14 ASN 26 HB2 -0.02 0.21 0.20 -0.04 2.88 3.23 1aq5A14 ASN 26 HB3 -0.02 0.08 0.11 -0.04 2.79 2.92 1aq5A14 ASN 26 HD21 -0.01 0.01 0.01 -0.04 7.03 6.99 1aq5A14 ASN 26 HD22 -0.01 -0.02 -0.00 -0.04 7.74 7.66 1aq5A14 THR 27 H -0.02 0.51 -0.19 -0.55 8.28 8.04 1aq5A14 THR 27 HA -0.01 0.00 0.45 -0.75 4.39 4.08 1aq5A14 THR 27 HB -0.02 0.19 0.24 -0.04 4.32 4.69 1aq5A14 THR 27 HG23 -0.01 -0.03 0.00 -0.04 1.22 1.14 1aq5A14 LEU 28 H -0.01 0.48 -0.29 -0.55 8.37 8.00 1aq5A14 LEU 28 HA -0.01 0.02 0.49 -0.75 4.35 4.10 1aq5A14 LEU 28 HB2 -0.01 0.16 0.25 -0.04 1.64 2.01 1aq5A14 LEU 28 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.59 1aq5A14 LEU 28 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 1aq5A14 LEU 28 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.76 1aq5A14 LEU 28 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1aq5A14 GLN 29 H -0.01 0.60 -0.06 -0.55 8.47 8.46 1aq5A14 GLN 29 HA -0.00 0.01 0.45 -0.75 4.36 4.06 1aq5A14 GLN 29 HB2 -0.01 0.12 0.18 -0.04 2.15 2.41 1aq5A14 GLN 29 HB3 -0.01 0.09 0.07 -0.04 2.02 2.14 1aq5A14 GLN 29 HG2 -0.00 -0.05 0.11 -0.04 2.40 2.42 1aq5A14 GLN 29 HG3 -0.00 -0.02 0.09 -0.04 2.39 2.41 1aq5A14 GLN 29 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.92 1aq5A14 GLN 29 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.65 1aq5A14 GLN 30 H -0.01 0.24 -0.78 -0.55 8.47 7.38 1aq5A14 GLN 30 HA -0.00 0.05 0.53 -0.75 4.36 4.18 1aq5A14 GLN 30 HB2 -0.01 0.21 0.31 -0.04 2.15 2.62 1aq5A14 GLN 30 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.97 1aq5A14 GLN 30 HG2 -0.01 -0.06 -0.01 -0.04 2.40 2.28 1aq5A14 GLN 30 HG3 -0.01 0.11 -0.09 -0.04 2.39 2.36 1aq5A14 GLN 30 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.92 1aq5A14 GLN 30 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.62 1aq5A14 LYS 31 H -0.01 0.62 0.09 -0.55 8.42 8.57 1aq5A14 LYS 31 HA -0.00 0.02 0.42 -0.75 4.32 4.01 1aq5A14 LYS 31 HB2 -0.00 0.17 0.25 -0.04 1.87 2.24 1aq5A14 LYS 31 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.77 1aq5A14 LYS 31 HG2 -0.00 -0.03 0.08 -0.04 1.46 1.47 1aq5A14 LYS 31 HG3 -0.00 0.00 0.07 -0.04 1.46 1.49 1aq5A14 LYS 31 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 1aq5A14 LYS 31 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.64 1aq5A14 LYS 31 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1aq5A14 LYS 31 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 1aq5A14 LEU 32 H -0.00 0.28 -0.71 -0.55 8.37 7.39 1aq5A14 LEU 32 HA -0.00 0.05 0.54 -0.75 4.35 4.19 1aq5A14 LEU 32 HB2 -0.00 0.32 0.18 -0.04 1.64 2.09 1aq5A14 LEU 32 HB3 -0.00 0.08 0.14 -0.04 1.64 1.82 1aq5A14 LEU 32 HG -0.00 -0.04 -0.03 -0.04 1.64 1.54 1aq5A14 LEU 32 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 1aq5A14 LEU 32 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 1aq5A14 GLU 33 H -0.00 0.58 -0.03 -0.55 8.60 8.60 1aq5A14 GLU 33 HA -0.00 0.01 0.44 -0.75 4.29 3.98 1aq5A14 GLU 33 HB2 -0.00 0.03 0.20 -0.04 2.09 2.28 1aq5A14 GLU 33 HB3 -0.00 0.12 0.20 -0.04 1.99 2.26 1aq5A14 GLU 33 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.26 1aq5A14 GLU 33 HG3 -0.00 -0.05 0.15 -0.04 2.34 2.40 1aq5A14 ALA 34 H -0.00 0.21 -0.79 -0.55 8.40 7.27 1aq5A14 ALA 34 HA -0.00 0.10 0.64 -0.75 4.34 4.33 1aq5A14 ALA 34 HB3 -0.00 0.10 0.07 -0.04 1.41 1.54 1aq5A14 VAL 35 H -0.00 0.38 -0.15 -0.55 8.24 7.92 1aq5A14 VAL 35 HA -0.00 0.01 0.46 -0.75 4.13 3.85 1aq5A14 VAL 35 HB -0.00 0.16 0.41 -0.04 2.12 2.64 1aq5A14 VAL 35 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.80 1aq5A14 VAL 35 HG23 -0.00 -0.00 0.12 -0.04 0.95 1.02 1aq5A14 ALA 36 H -0.00 0.52 -0.20 -0.55 8.40 8.17 1aq5A14 ALA 36 HA -0.00 0.02 0.42 -0.75 4.34 4.02 1aq5A14 ALA 36 HB3 -0.00 0.06 0.06 -0.04 1.41 1.49 1aq5A14 LYS 37 H -0.00 0.22 -0.65 -0.55 8.42 7.43 1aq5A14 LYS 37 HA -0.00 0.03 0.47 -0.75 4.32 4.07 1aq5A14 LYS 37 HB2 -0.00 0.13 0.25 -0.04 1.87 2.21 1aq5A14 LYS 37 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.74 1aq5A14 LYS 37 HG2 -0.00 -0.05 0.07 -0.04 1.46 1.43 1aq5A14 LYS 37 HG3 -0.00 0.00 0.05 -0.04 1.46 1.46 1aq5A14 LYS 37 HD2 -0.00 0.12 0.06 -0.04 1.69 1.82 1aq5A14 LYS 37 HD3 -0.00 -0.03 0.07 -0.04 1.68 1.67 1aq5A14 LYS 37 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1aq5A14 LYS 37 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1aq5A14 ARG 38 H -0.00 0.42 -0.24 -0.55 8.46 8.08 1aq5A14 ARG 38 HA -0.00 0.05 0.50 -0.75 4.34 4.13 1aq5A14 ARG 38 HB2 -0.00 0.14 0.21 -0.04 1.90 2.20 1aq5A14 ARG 38 HB3 -0.00 -0.05 0.08 -0.04 1.80 1.79 1aq5A14 ARG 38 HG2 -0.00 0.05 0.08 -0.04 1.67 1.76 1aq5A14 ARG 38 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.58 1aq5A14 ARG 38 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.18 1aq5A14 ARG 38 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1aq5A14 ILE 39 H -0.00 0.52 -0.12 -0.55 8.25 8.10 1aq5A14 ILE 39 HA -0.00 0.02 0.39 -0.75 4.18 3.84 1aq5A14 ILE 39 HB -0.00 0.16 0.21 -0.04 1.89 2.21 1aq5A14 ILE 39 HG12 -0.00 0.13 0.10 -0.04 1.49 1.68 1aq5A14 ILE 39 HG13 -0.00 -0.03 0.01 -0.04 1.21 1.14 1aq5A14 ILE 39 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1aq5A14 ILE 39 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.84 1aq5A14 GLU 40 H -0.00 0.44 -0.30 -0.55 8.60 8.19 1aq5A14 GLU 40 HA -0.00 0.00 0.40 -0.75 4.29 3.93 1aq5A14 GLU 40 HB2 -0.00 0.19 0.12 -0.04 2.09 2.36 1aq5A14 GLU 40 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 1aq5A14 GLU 40 HG2 -0.00 -0.10 0.06 -0.04 2.34 2.26 1aq5A14 GLU 40 HG3 -0.00 0.28 0.15 -0.04 2.34 2.72 1aq5A14 ALA 41 H -0.00 0.33 -0.46 -0.55 8.40 7.73 1aq5A14 ALA 41 HA -0.00 -0.01 0.38 -0.75 4.34 3.95 1aq5A14 ALA 41 HB3 -0.00 0.02 0.18 -0.04 1.41 1.56 1aq5A14 LEU 42 H -0.00 0.45 -0.43 -0.55 8.37 7.84 1aq5A14 LEU 42 HA -0.00 0.05 0.57 -0.75 4.35 4.22 1aq5A14 LEU 42 HB2 -0.00 0.25 0.22 -0.04 1.64 2.07 1aq5A14 LEU 42 HB3 -0.00 -0.06 0.04 -0.04 1.64 1.58 1aq5A14 LEU 42 HG -0.00 -0.04 0.02 -0.04 1.64 1.57 1aq5A14 LEU 42 HD13 -0.00 -0.03 -0.15 -0.04 0.93 0.71 1aq5A14 LEU 42 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 1aq5A14 GLU 43 H -0.00 0.43 -0.07 -0.55 8.60 8.42 1aq5A14 GLU 43 HA -0.00 0.01 0.45 -0.75 4.29 3.99 1aq5A14 GLU 43 HB2 -0.00 0.11 0.19 -0.04 2.09 2.34 1aq5A14 GLU 43 HB3 -0.00 -0.04 0.09 -0.04 1.99 1.99 1aq5A14 GLU 43 HG2 -0.00 -0.05 -0.02 -0.04 2.34 2.23 1aq5A14 GLU 43 HG3 -0.00 0.12 -0.20 -0.04 2.34 2.23 1aq5A14 ASN 44 H -0.00 0.40 -0.56 -0.55 8.53 7.83 1aq5A14 ASN 44 HA -0.00 0.04 0.47 -0.75 4.76 4.51 1aq5A14 ASN 44 HB2 -0.00 0.29 0.14 -0.04 2.88 3.26 1aq5A14 ASN 44 HB3 -0.00 -0.05 0.03 -0.04 2.79 2.73 1aq5A14 ASN 44 HD21 -0.00 -0.05 -0.03 -0.04 7.03 6.91 1aq5A14 ASN 44 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 1aq5A14 LYS 45 H -0.00 0.26 -0.34 -0.55 8.42 7.79 1aq5A14 LYS 45 HA -0.00 0.17 0.81 -0.75 4.32 4.54 1aq5A14 LYS 45 HB2 -0.00 0.08 0.12 -0.04 1.87 2.02 1aq5A14 LYS 45 HB3 -0.00 -0.03 0.08 -0.04 1.79 1.80 1aq5A14 LYS 45 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.39 1aq5A14 LYS 45 HG3 -0.00 0.01 -0.03 -0.04 1.46 1.40 1aq5A14 LYS 45 HD2 -0.00 0.03 -0.67 -0.04 1.69 1.01 1aq5A14 LYS 45 HD3 -0.00 0.16 -0.02 -0.04 1.68 1.78 1aq5A14 LYS 45 HE2 -0.00 0.07 0.04 -0.04 2.99 3.06 1aq5A14 LYS 45 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.90 1aq5A14 ILE 46 H -0.00 0.18 -0.06 -0.55 8.25 7.82 1aq5A14 ILE 46 HA -0.00 0.13 0.73 -0.75 4.18 4.29 1aq5A14 ILE 46 HB -0.00 0.00 0.09 -0.04 1.89 1.94 1aq5A14 ILE 46 HG12 -0.00 0.14 0.02 -0.04 1.49 1.61 1aq5A14 ILE 46 HG13 -0.00 -0.08 -0.01 -0.04 1.21 1.08 1aq5A14 ILE 46 HG23 -0.00 -0.02 -0.03 -0.04 0.93 0.84 1aq5A14 ILE 46 HD13 -0.00 -0.03 -0.29 -0.04 0.88 0.51 1aq5A14 ILE 47 H -0.00 0.22 -0.28 -0.55 8.25 7.64 1aq5A14 ILE 47 HA -0.00 0.07 0.37 -0.75 4.18 3.87 1aq5A14 ILE 47 HB -0.00 0.08 0.16 -0.04 1.89 2.08 1aq5A14 ILE 47 HG12 -0.00 -0.03 0.03 -0.04 1.49 1.45 1aq5A14 ILE 47 HG13 -0.00 -0.02 0.06 -0.04 1.21 1.20 1aq5A14 ILE 47 HG23 -0.00 -0.07 0.01 -0.04 0.93 0.84 1aq5A14 ILE 47 HD13 -0.00 -0.02 0.01 -0.04 0.88 0.84