============================================================================= 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. TYR 15 0.840 -4.661 20.594-185.859 -99.200 -91.000 PHE 52 1.000 -6.029 29.299-196.687 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nh9A1 MET 1 HA 0.00 -0.14 0.22 -0.75 4.52 3.85 1nh9A1 MET 1 HB2 0.00 -0.06 0.07 -0.04 2.15 2.12 1nh9A1 MET 1 HB3 0.00 0.03 0.04 -0.04 2.03 2.06 1nh9A1 MET 1 HG2 0.00 0.34 -0.07 -0.04 2.63 2.86 1nh9A1 MET 1 HG3 0.00 -0.14 0.07 -0.04 2.56 2.45 1nh9A1 MET 1 HE3 0.01 -0.02 0.00 -0.04 2.10 2.05 1nh9A1 ASP 2 H 0.00 -0.01 0.10 -0.55 8.40 7.94 1nh9A1 ASP 2 HA -0.00 0.17 0.56 -0.75 4.63 4.60 1nh9A1 ASP 2 HB2 -0.00 -0.13 0.18 -0.04 2.71 2.72 1nh9A1 ASP 2 HB3 -0.00 0.04 0.11 -0.04 2.70 2.81 1nh9A1 ASN 3 H -0.00 0.08 0.10 -0.55 8.53 8.16 1nh9A1 ASN 3 HA -0.00 0.30 0.85 -0.75 4.76 5.15 1nh9A1 ASN 3 HB2 -0.00 0.16 0.32 -0.04 2.88 3.32 1nh9A1 ASN 3 HB3 -0.00 0.07 0.04 -0.04 2.79 2.85 1nh9A1 ASN 3 HD21 -0.00 -0.06 -0.13 -0.04 7.03 6.80 1nh9A1 ASN 3 HD22 -0.00 0.38 -0.14 -0.04 7.74 7.95 1nh9A1 VAL 4 H -0.00 0.13 -0.20 -0.55 8.24 7.62 1nh9A1 VAL 4 HA -0.01 0.29 1.03 -0.75 4.13 4.69 1nh9A1 VAL 4 HB -0.00 -0.03 0.02 -0.04 2.12 2.06 1nh9A1 VAL 4 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.71 1nh9A1 VAL 4 HG23 -0.01 -0.03 -0.07 -0.04 0.95 0.80 1nh9A1 VAL 5 H -0.01 0.79 0.37 -0.55 8.24 8.85 1nh9A1 VAL 5 HA 0.02 0.15 0.86 -0.75 4.13 4.40 1nh9A1 VAL 5 HB -0.01 -0.03 0.10 -0.04 2.12 2.14 1nh9A1 VAL 5 HG13 0.07 -0.00 -0.17 -0.04 0.97 0.82 1nh9A1 VAL 5 HG23 0.02 0.02 -0.31 -0.04 0.95 0.63 1nh9A1 LEU 6 H 0.00 0.19 0.06 -0.55 8.37 8.08 1nh9A1 LEU 6 HA -0.07 0.15 0.73 -0.75 4.35 4.41 1nh9A1 LEU 6 HB2 0.00 -0.02 0.14 -0.04 1.64 1.72 1nh9A1 LEU 6 HB3 -0.03 0.02 -0.03 -0.04 1.64 1.56 1nh9A1 LEU 6 HG -0.00 -0.01 -0.07 -0.04 1.64 1.51 1nh9A1 LEU 6 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 1nh9A1 LEU 6 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 1nh9A1 ILE 7 H -0.19 0.85 0.44 -0.55 8.25 8.80 1nh9A1 ILE 7 HA -1.20 0.02 0.60 -0.75 4.18 2.85 1nh9A1 ILE 7 HB -0.23 -0.04 0.17 -0.04 1.89 1.75 1nh9A1 ILE 7 HG12 -0.23 0.14 0.06 -0.04 1.49 1.42 1nh9A1 ILE 7 HG13 -0.19 -0.08 -0.05 -0.04 1.21 0.86 1nh9A1 ILE 7 HG23 -0.44 -0.01 -0.16 -0.04 0.93 0.28 1nh9A1 ILE 7 HD13 -0.38 0.00 -0.13 -0.04 0.88 0.32 1nh9A1 GLY 8 H -0.33 0.10 0.11 -0.55 8.43 7.76 1nh9A1 GLY 8 HA2 -0.03 0.20 0.92 -0.51 4.01 4.59 1nh9A1 GLY 8 HA3 0.06 -0.03 0.38 -0.51 4.01 3.91 1nh9A1 LYS 9 H 0.09 0.14 0.14 -0.55 8.42 8.24 1nh9A1 LYS 9 HA 0.08 0.18 0.58 -0.75 4.32 4.40 1nh9A1 LYS 9 HB2 0.05 -0.01 0.10 -0.04 1.87 1.97 1nh9A1 LYS 9 HB3 0.04 0.03 0.10 -0.04 1.79 1.92 1nh9A1 LYS 9 HG2 0.03 -0.06 0.00 -0.04 1.46 1.39 1nh9A1 LYS 9 HG3 0.02 0.03 0.03 -0.04 1.46 1.51 1nh9A1 LYS 9 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 1nh9A1 LYS 9 HD3 0.03 0.04 -0.03 -0.04 1.68 1.68 1nh9A1 LYS 9 HE2 0.01 0.00 -0.02 -0.04 2.99 2.95 1nh9A1 LYS 9 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 1nh9A1 LYS 10 H 0.25 -0.05 -0.22 -0.55 8.42 7.85 1nh9A1 LYS 10 HA -0.02 0.13 0.45 -0.75 4.32 4.12 1nh9A1 LYS 10 HB2 -0.64 -0.04 -0.02 -0.04 1.87 1.13 1nh9A1 LYS 10 HB3 -0.28 0.05 0.09 -0.04 1.79 1.61 1nh9A1 LYS 10 HG2 -0.02 -0.01 -0.00 -0.04 1.46 1.39 1nh9A1 LYS 10 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 1nh9A1 LYS 10 HD2 -0.10 0.03 0.02 -0.04 1.69 1.60 1nh9A1 LYS 10 HD3 -0.05 0.02 0.00 -0.04 1.68 1.61 1nh9A1 LYS 10 HE2 -0.20 0.01 -0.03 -0.04 2.99 2.74 1nh9A1 LYS 10 HE3 -0.43 -0.03 -0.04 -0.04 2.99 2.45 1nh9A1 PRO 11 HA 0.02 0.11 0.49 -0.51 4.44 4.55 1nh9A1 PRO 11 HB2 -0.05 -0.11 0.07 -0.04 2.28 2.15 1nh9A1 PRO 11 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 1nh9A1 PRO 11 HG2 -0.03 0.06 0.10 -0.04 2.03 2.12 1nh9A1 PRO 11 HG3 -0.01 0.11 0.10 -0.04 2.03 2.18 1nh9A1 PRO 11 HD2 -0.10 0.06 0.21 -0.04 3.68 3.80 1nh9A1 PRO 11 HD3 -0.04 0.17 0.23 -0.04 3.65 3.96 1nh9A1 VAL 12 H 0.05 0.19 0.17 -0.55 8.24 8.10 1nh9A1 VAL 12 HA 0.20 0.10 0.30 -0.75 4.13 3.98 1nh9A1 VAL 12 HB 0.05 -0.02 0.11 -0.04 2.12 2.22 1nh9A1 VAL 12 HG13 0.07 0.02 -0.15 -0.04 0.97 0.87 1nh9A1 VAL 12 HG23 0.07 0.02 0.09 -0.04 0.95 1.09 1nh9A1 MET 13 H 0.00 0.10 -0.25 -0.55 8.47 7.77 1nh9A1 MET 13 HA -0.00 0.07 0.33 -0.75 4.52 4.16 1nh9A1 MET 13 HB2 0.01 -0.00 0.07 -0.04 2.15 2.18 1nh9A1 MET 13 HB3 -0.03 0.03 -0.03 -0.04 2.03 1.97 1nh9A1 MET 13 HG2 0.02 0.05 -0.01 -0.04 2.63 2.64 1nh9A1 MET 13 HG3 -0.01 0.01 -0.04 -0.04 2.56 2.47 1nh9A1 MET 13 HE3 0.08 0.00 -0.05 -0.04 2.10 2.09 1nh9A1 ASN 14 H -0.14 0.33 -0.25 -0.55 8.53 7.93 1nh9A1 ASN 14 HA -0.13 0.06 0.42 -0.75 4.76 4.35 1nh9A1 ASN 14 HB2 -0.52 0.14 0.03 -0.04 2.88 2.49 1nh9A1 ASN 14 HB3 -0.32 -0.00 -0.00 -0.04 2.79 2.42 1nh9A1 ASN 14 HD21 -0.08 0.03 0.02 -0.04 7.03 6.95 1nh9A1 ASN 14 HD22 -0.11 -0.19 0.01 -0.04 7.74 7.42 1nh9A1 TYR 15 H -0.22 0.35 -0.22 -0.55 8.29 7.65 1nh9A1 TYR 15 HA -0.03 0.05 0.48 -0.75 4.56 4.31 1nh9A1 TYR 15 HB2 -0.02 0.14 0.04 -0.04 3.06 3.18 1nh9A1 TYR 15 HB3 -0.02 -0.02 -0.04 -0.04 2.98 2.86 1nh9A1 TYR 15 HD2 -0.01 0.02 -0.13 -0.04 7.15 6.99 1nh9A1 TYR 15 HE2 -0.01 0.24 -0.08 -0.04 6.85 6.96 1nh9A1 VAL 16 H 0.02 0.40 -0.14 -0.55 8.24 7.97 1nh9A1 VAL 16 HA -0.05 0.05 0.44 -0.75 4.13 3.81 1nh9A1 VAL 16 HB -0.08 0.10 0.15 -0.04 2.12 2.25 1nh9A1 VAL 16 HG13 -0.44 0.00 -0.18 -0.04 0.97 0.31 1nh9A1 VAL 16 HG23 0.02 0.04 -0.03 -0.04 0.95 0.94 1nh9A1 VAL 17 H -0.09 0.55 -0.17 -0.55 8.24 7.99 1nh9A1 VAL 17 HA -0.13 0.05 0.44 -0.75 4.13 3.73 1nh9A1 VAL 17 HB -0.07 0.11 0.13 -0.04 2.12 2.25 1nh9A1 VAL 17 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.79 1nh9A1 VAL 17 HG23 -0.07 0.04 0.03 -0.04 0.95 0.91 1nh9A1 ALA 18 H -0.03 0.37 -0.21 -0.55 8.40 7.99 1nh9A1 ALA 18 HA -0.01 0.04 0.41 -0.75 4.34 4.02 1nh9A1 ALA 18 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 1nh9A1 VAL 19 H -0.01 0.60 -0.21 -0.55 8.24 8.07 1nh9A1 VAL 19 HA -0.01 0.02 0.34 -0.75 4.13 3.72 1nh9A1 VAL 19 HB -0.04 0.13 0.11 -0.04 2.12 2.27 1nh9A1 VAL 19 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.71 1nh9A1 VAL 19 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 1nh9A1 LEU 20 H -0.09 0.47 -0.21 -0.55 8.37 8.00 1nh9A1 LEU 20 HA -0.06 0.02 0.40 -0.75 4.35 3.96 1nh9A1 LEU 20 HB2 -0.11 0.09 0.13 -0.04 1.64 1.71 1nh9A1 LEU 20 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.47 1nh9A1 LEU 20 HG -0.28 0.24 0.06 -0.04 1.64 1.63 1nh9A1 LEU 20 HD13 -0.49 -0.03 -0.08 -0.04 0.93 0.29 1nh9A1 LEU 20 HD23 -0.13 -0.02 -0.05 -0.04 0.89 0.65 1nh9A1 THR 21 H -0.04 0.53 -0.24 -0.55 8.28 7.99 1nh9A1 THR 21 HA -0.02 0.01 0.40 -0.75 4.39 4.03 1nh9A1 THR 21 HB -0.01 0.17 0.19 -0.04 4.32 4.62 1nh9A1 THR 21 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 1nh9A1 GLN 22 H -0.01 0.47 -0.16 -0.55 8.47 8.23 1nh9A1 GLN 22 HA -0.00 0.04 0.41 -0.75 4.36 4.06 1nh9A1 GLN 22 HB2 -0.01 0.09 0.08 -0.04 2.15 2.27 1nh9A1 GLN 22 HB3 -0.00 -0.02 -0.01 -0.04 2.02 1.94 1nh9A1 GLN 22 HG2 0.00 0.05 0.02 -0.04 2.40 2.43 1nh9A1 GLN 22 HG3 0.00 -0.08 -0.18 -0.04 2.39 2.10 1nh9A1 GLN 22 HE21 0.00 0.04 -0.06 -0.04 6.97 6.92 1nh9A1 GLN 22 HE22 0.01 0.06 -0.18 -0.04 7.69 7.54 1nh9A1 LEU 23 H -0.01 0.47 -0.27 -0.55 8.37 8.02 1nh9A1 LEU 23 HA -0.00 0.15 0.42 -0.75 4.35 4.16 1nh9A1 LEU 23 HB2 -0.01 0.15 0.14 -0.04 1.64 1.87 1nh9A1 LEU 23 HB3 -0.00 -0.02 -0.02 -0.04 1.64 1.56 1nh9A1 LEU 23 HG 0.01 -0.06 -0.05 -0.04 1.64 1.50 1nh9A1 LEU 23 HD13 0.00 0.03 -0.23 -0.04 0.93 0.70 1nh9A1 LEU 23 HD23 -0.00 -0.02 -0.13 -0.04 0.89 0.70 1nh9A1 THR 24 H -0.01 0.35 -0.61 -0.55 8.28 7.47 1nh9A1 THR 24 HA 0.00 0.05 0.55 -0.75 4.39 4.24 1nh9A1 THR 24 HB -0.00 -0.10 0.09 -0.04 4.32 4.27 1nh9A1 THR 24 HG23 -0.01 0.05 0.07 -0.04 1.22 1.29 1nh9A1 SER 25 H -0.00 0.31 -0.15 -0.55 8.46 8.07 1nh9A1 SER 25 HA 0.00 0.14 0.88 -0.75 4.49 4.76 1nh9A1 SER 25 HB2 -0.00 0.07 0.06 -0.04 3.95 4.04 1nh9A1 SER 25 HB3 -0.00 -0.05 0.12 -0.04 3.93 3.96 1nh9A1 ASN 26 H -0.00 0.32 0.02 -0.55 8.53 8.33 1nh9A1 ASN 26 HA 0.00 0.12 0.95 -0.75 4.76 5.08 1nh9A1 ASN 26 HB2 -0.00 0.11 0.01 -0.04 2.88 2.95 1nh9A1 ASN 26 HB3 0.00 -0.14 0.18 -0.04 2.79 2.79 1nh9A1 ASN 26 HD21 -0.00 0.05 -0.07 -0.04 7.03 6.97 1nh9A1 ASN 26 HD22 -0.00 -0.09 0.07 -0.04 7.74 7.68 1nh9A1 ASP 27 H 0.00 0.13 0.18 -0.55 8.40 8.16 1nh9A1 ASP 27 HA 0.00 0.21 0.75 -0.75 4.63 4.83 1nh9A1 ASP 27 HB2 0.00 -0.01 0.12 -0.04 2.71 2.78 1nh9A1 ASP 27 HB3 0.00 -0.03 0.12 -0.04 2.70 2.76 1nh9A1 GLU 28 H 0.00 0.10 -0.01 -0.55 8.60 8.14 1nh9A1 GLU 28 HA 0.00 0.36 1.04 -0.75 4.29 4.94 1nh9A1 GLU 28 HB2 0.00 -0.08 0.06 -0.04 2.09 2.03 1nh9A1 GLU 28 HB3 -0.00 0.00 -0.05 -0.04 1.99 1.90 1nh9A1 GLU 28 HG2 0.00 0.06 0.01 -0.04 2.34 2.38 1nh9A1 GLU 28 HG3 0.00 -0.06 -0.27 -0.04 2.34 1.97 1nh9A1 VAL 29 H -0.00 0.67 0.34 -0.55 8.24 8.70 1nh9A1 VAL 29 HA -0.00 0.27 0.95 -0.75 4.13 4.59 1nh9A1 VAL 29 HB -0.00 -0.08 0.04 -0.04 2.12 2.04 1nh9A1 VAL 29 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.81 1nh9A1 VAL 29 HG23 -0.00 0.02 -0.37 -0.04 0.95 0.55 1nh9A1 ILE 30 H -0.01 0.73 0.33 -0.55 8.25 8.75 1nh9A1 ILE 30 HA -0.01 0.23 1.10 -0.75 4.18 4.75 1nh9A1 ILE 30 HB -0.01 -0.08 0.08 -0.04 1.89 1.84 1nh9A1 ILE 30 HG12 -0.01 0.02 -0.13 -0.04 1.49 1.33 1nh9A1 ILE 30 HG13 -0.00 -0.01 -0.23 -0.04 1.21 0.93 1nh9A1 ILE 30 HG23 -0.01 -0.01 -0.26 -0.04 0.93 0.61 1nh9A1 ILE 30 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.72 1nh9A1 ILE 31 H -0.02 0.74 0.38 -0.55 8.25 8.80 1nh9A1 ILE 31 HA -0.04 0.24 0.95 -0.75 4.18 4.58 1nh9A1 ILE 31 HB -0.03 -0.03 0.24 -0.04 1.89 2.03 1nh9A1 ILE 31 HG12 -0.02 0.01 -0.05 -0.04 1.49 1.39 1nh9A1 ILE 31 HG13 -0.01 0.00 -0.13 -0.04 1.21 1.02 1nh9A1 ILE 31 HG23 -0.06 0.00 -0.05 -0.04 0.93 0.77 1nh9A1 ILE 31 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.79 1nh9A1 LYS 32 H -0.06 0.59 0.41 -0.55 8.42 8.81 1nh9A1 LYS 32 HA -0.04 0.34 1.15 -0.75 4.32 5.03 1nh9A1 LYS 32 HB2 -0.04 -0.06 0.06 -0.04 1.87 1.79 1nh9A1 LYS 32 HB3 -0.03 0.02 0.04 -0.04 1.79 1.78 1nh9A1 LYS 32 HG2 -0.02 0.04 -0.12 -0.04 1.46 1.32 1nh9A1 LYS 32 HG3 -0.02 -0.01 -0.32 -0.04 1.46 1.07 1nh9A1 LYS 32 HD2 -0.02 -0.03 -0.10 -0.04 1.69 1.50 1nh9A1 LYS 32 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.56 1nh9A1 LYS 32 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 1nh9A1 LYS 32 HE3 -0.01 -0.01 -0.12 -0.04 2.99 2.80 1nh9A1 ALA 33 H -0.04 0.59 0.41 -0.55 8.40 8.81 1nh9A1 ALA 33 HA -0.07 0.17 0.64 -0.75 4.34 4.33 1nh9A1 ALA 33 HB3 -0.08 -0.02 -0.16 -0.04 1.41 1.10 1nh9A1 ARG 34 H -0.04 0.26 0.20 -0.55 8.46 8.33 1nh9A1 ARG 34 HA -0.02 0.31 1.10 -0.75 4.34 4.98 1nh9A1 ARG 34 HB2 -0.02 -0.04 0.02 -0.04 1.90 1.83 1nh9A1 ARG 34 HB3 -0.01 0.05 0.05 -0.04 1.80 1.84 1nh9A1 ARG 34 HG2 -0.02 0.08 -0.23 -0.04 1.67 1.46 1nh9A1 ARG 34 HG3 -0.02 -0.05 -0.22 -0.04 1.67 1.34 1nh9A1 ARG 34 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.08 1nh9A1 ARG 34 HD3 -0.01 -0.00 -0.09 -0.04 3.22 3.07 1nh9A1 GLY 35 H -0.01 0.72 0.28 -0.55 8.43 8.87 1nh9A1 GLY 35 HA2 -0.01 0.04 0.42 -0.51 4.01 3.95 1nh9A1 GLY 35 HA3 -0.01 0.02 0.46 -0.51 4.01 3.98 1nh9A1 LYS 36 H -0.00 0.18 0.24 -0.55 8.42 8.28 1nh9A1 LYS 36 HA -0.00 0.08 0.45 -0.75 4.32 4.09 1nh9A1 LYS 36 HB2 0.00 0.03 0.16 -0.04 1.87 2.01 1nh9A1 LYS 36 HB3 0.00 0.04 0.12 -0.04 1.79 1.90 1nh9A1 LYS 36 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 1nh9A1 LYS 36 HG3 0.00 -0.00 0.12 -0.04 1.46 1.53 1nh9A1 LYS 36 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1nh9A1 LYS 36 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1nh9A1 LYS 36 HE2 0.01 0.03 0.02 -0.04 2.99 3.00 1nh9A1 LYS 36 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 1nh9A1 ALA 37 H -0.02 0.45 -0.20 -0.55 8.40 8.09 1nh9A1 ALA 37 HA -0.02 0.10 0.51 -0.75 4.34 4.18 1nh9A1 ALA 37 HB3 -0.05 0.01 0.06 -0.04 1.41 1.38 1nh9A1 ILE 38 H -0.02 0.51 -0.55 -0.55 8.25 7.64 1nh9A1 ILE 38 HA -0.03 0.02 0.24 -0.75 4.18 3.65 1nh9A1 ILE 38 HB -0.01 0.12 -0.01 -0.04 1.89 1.95 1nh9A1 ILE 38 HG12 -0.02 -0.02 -0.24 -0.04 1.49 1.16 1nh9A1 ILE 38 HG13 -0.02 -0.05 -0.42 -0.04 1.21 0.67 1nh9A1 ILE 38 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.64 1nh9A1 ILE 38 HD13 -0.01 0.01 -0.30 -0.04 0.88 0.54 1nh9A1 ASN 39 H -0.01 0.30 -0.27 -0.55 8.53 8.00 1nh9A1 ASN 39 HA -0.00 0.09 0.39 -0.75 4.76 4.48 1nh9A1 ASN 39 HB2 0.00 0.01 0.04 -0.04 2.88 2.90 1nh9A1 ASN 39 HB3 -0.00 0.02 0.06 -0.04 2.79 2.82 1nh9A1 ASN 39 HD21 0.01 0.02 -0.04 -0.04 7.03 6.99 1nh9A1 ASN 39 HD22 0.01 -0.04 -0.19 -0.04 7.74 7.48 1nh9A1 LYS 40 H -0.01 0.23 -0.40 -0.55 8.42 7.68 1nh9A1 LYS 40 HA 0.02 0.03 0.48 -0.75 4.32 4.10 1nh9A1 LYS 40 HB2 0.02 0.01 0.08 -0.04 1.87 1.94 1nh9A1 LYS 40 HB3 -0.03 0.18 0.11 -0.04 1.79 2.01 1nh9A1 LYS 40 HG2 0.05 -0.05 -0.12 -0.04 1.46 1.30 1nh9A1 LYS 40 HG3 0.07 -0.10 0.06 -0.04 1.46 1.46 1nh9A1 LYS 40 HD2 0.05 0.12 -0.02 -0.04 1.69 1.81 1nh9A1 LYS 40 HD3 0.31 -0.00 -0.11 -0.04 1.68 1.84 1nh9A1 LYS 40 HE2 0.09 -0.18 0.01 -0.04 2.99 2.87 1nh9A1 LYS 40 HE3 0.06 -0.05 0.00 -0.04 2.99 2.96 1nh9A1 ALA 41 H -0.04 0.50 -0.17 -0.55 8.40 8.14 1nh9A1 ALA 41 HA -0.07 0.01 0.36 -0.75 4.34 3.89 1nh9A1 ALA 41 HB3 -0.06 0.04 -0.04 -0.04 1.41 1.31 1nh9A1 VAL 42 H -0.01 0.43 -0.26 -0.55 8.24 7.84 1nh9A1 VAL 42 HA -0.00 0.05 0.42 -0.75 4.13 3.84 1nh9A1 VAL 42 HB 0.00 0.10 0.09 -0.04 2.12 2.27 1nh9A1 VAL 42 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1nh9A1 VAL 42 HG23 -0.01 0.04 -0.02 -0.04 0.95 0.92 1nh9A1 ASP 43 H 0.01 0.45 -0.19 -0.55 8.40 8.11 1nh9A1 ASP 43 HA 0.03 0.02 0.38 -0.75 4.63 4.30 1nh9A1 ASP 43 HB2 0.03 0.10 0.20 -0.04 2.71 3.00 1nh9A1 ASP 43 HB3 0.04 -0.07 -0.03 -0.04 2.70 2.60 1nh9A1 VAL 44 H 0.02 0.63 -0.24 -0.55 8.24 8.10 1nh9A1 VAL 44 HA 0.05 -0.02 0.39 -0.75 4.13 3.80 1nh9A1 VAL 44 HB 0.00 0.12 0.12 -0.04 2.12 2.32 1nh9A1 VAL 44 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.70 1nh9A1 VAL 44 HG23 0.08 0.05 -0.00 -0.04 0.95 1.04 1nh9A1 ALA 45 H 0.01 0.57 -0.11 -0.55 8.40 8.33 1nh9A1 ALA 45 HA 0.02 0.01 0.35 -0.75 4.34 3.96 1nh9A1 ALA 45 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1nh9A1 GLU 46 H 0.03 0.66 -0.20 -0.55 8.60 8.54 1nh9A1 GLU 46 HA 0.03 0.05 0.42 -0.75 4.29 4.04 1nh9A1 GLU 46 HB2 0.03 0.08 0.12 -0.04 2.09 2.28 1nh9A1 GLU 46 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.91 1nh9A1 GLU 46 HG2 0.02 0.05 0.01 -0.04 2.34 2.37 1nh9A1 GLU 46 HG3 0.02 -0.05 -0.04 -0.04 2.34 2.22 1nh9A1 MET 47 H 0.07 0.56 -0.20 -0.55 8.47 8.35 1nh9A1 MET 47 HA 0.10 0.01 0.43 -0.75 4.52 4.31 1nh9A1 MET 47 HB2 0.12 0.15 0.18 -0.04 2.15 2.55 1nh9A1 MET 47 HB3 0.28 -0.07 -0.02 -0.04 2.03 2.18 1nh9A1 MET 47 HG2 0.09 -0.05 0.01 -0.04 2.63 2.64 1nh9A1 MET 47 HG3 0.07 0.33 0.07 -0.04 2.56 2.99 1nh9A1 MET 47 HE3 0.25 -0.00 -0.05 -0.04 2.10 2.25 1nh9A1 ILE 48 H 0.10 0.54 -0.14 -0.55 8.25 8.20 1nh9A1 ILE 48 HA 0.30 -0.04 0.35 -0.75 4.18 4.04 1nh9A1 ILE 48 HB 0.05 0.15 0.12 -0.04 1.89 2.17 1nh9A1 ILE 48 HG12 0.02 0.20 0.09 -0.04 1.49 1.76 1nh9A1 ILE 48 HG13 -0.00 -0.03 -0.04 -0.04 1.21 1.09 1nh9A1 ILE 48 HG23 0.05 0.00 -0.14 -0.04 0.93 0.81 1nh9A1 ILE 48 HD13 -0.15 -0.01 -0.02 -0.04 0.88 0.66 1nh9A1 ARG 49 H 0.07 0.46 -0.23 -0.55 8.46 8.20 1nh9A1 ARG 49 HA 0.05 0.14 0.30 -0.75 4.34 4.07 1nh9A1 ARG 49 HB2 0.03 0.00 0.06 -0.04 1.90 1.95 1nh9A1 ARG 49 HB3 0.04 0.03 0.13 -0.04 1.80 1.96 1nh9A1 ARG 49 HG2 0.02 0.01 -0.15 -0.04 1.67 1.51 1nh9A1 ARG 49 HG3 0.02 0.13 -0.01 -0.04 1.67 1.77 1nh9A1 ARG 49 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.10 1nh9A1 ARG 49 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.11 1nh9A1 ASN 50 H 0.06 0.61 -0.13 -0.55 8.53 8.52 1nh9A1 ASN 50 HA 0.01 0.09 0.55 -0.75 4.76 4.65 1nh9A1 ASN 50 HB2 0.02 0.00 0.13 -0.04 2.88 2.99 1nh9A1 ASN 50 HB3 -0.01 -0.08 -0.01 -0.04 2.79 2.65 1nh9A1 ASN 50 HD21 0.01 -0.07 -0.03 -0.04 7.03 6.90 1nh9A1 ASN 50 HD22 0.02 -0.06 -0.08 -0.04 7.74 7.57 1nh9A1 ARG 51 H 0.03 0.65 -0.01 -0.55 8.46 8.58 1nh9A1 ARG 51 HA -0.17 0.24 1.07 -0.75 4.34 4.73 1nh9A1 ARG 51 HB2 -0.44 0.04 0.03 -0.04 1.90 1.49 1nh9A1 ARG 51 HB3 -0.58 -0.05 0.06 -0.04 1.80 1.19 1nh9A1 ARG 51 HG2 -0.14 0.01 -0.09 -0.04 1.67 1.41 1nh9A1 ARG 51 HG3 -0.07 -0.09 -0.41 -0.04 1.67 1.05 1nh9A1 ARG 51 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.18 1nh9A1 ARG 51 HD3 -0.09 -0.03 -0.03 -0.04 3.22 3.02 1nh9A1 PHE 52 H 0.16 0.40 0.06 -0.55 8.34 8.40 1nh9A1 PHE 52 HA 0.00 0.25 1.19 -0.75 4.62 5.31 1nh9A1 PHE 52 HB2 0.01 -0.00 0.13 -0.04 3.15 3.25 1nh9A1 PHE 52 HB3 0.01 -0.01 -0.02 -0.04 3.06 2.99 1nh9A1 PHE 52 HD2 0.01 0.07 -0.14 -0.04 7.28 7.17 1nh9A1 PHE 52 HE2 0.01 -0.04 -0.11 -0.04 7.38 7.20 1nh9A1 PHE 52 HZ 0.01 -0.05 -0.08 -0.04 7.32 7.15 1nh9A1 ILE 53 H 0.16 0.73 0.09 -0.55 8.25 8.68 1nh9A1 ILE 53 HA 0.06 0.16 0.86 -0.75 4.18 4.50 1nh9A1 ILE 53 HB 0.06 -0.01 0.15 -0.04 1.89 2.05 1nh9A1 ILE 53 HG12 0.08 0.11 -0.19 -0.04 1.49 1.45 1nh9A1 ILE 53 HG13 0.13 -0.10 -0.25 -0.04 1.21 0.94 1nh9A1 ILE 53 HG23 0.03 -0.02 0.00 -0.04 0.93 0.90 1nh9A1 ILE 53 HD13 0.03 0.01 -0.07 -0.04 0.88 0.80 1nh9A1 LYS 54 H 0.03 0.20 -0.19 -0.55 8.42 7.90 1nh9A1 LYS 54 HA 0.02 0.47 0.43 -0.75 4.32 4.49 1nh9A1 LYS 54 HB2 0.01 -0.08 0.01 -0.04 1.87 1.77 1nh9A1 LYS 54 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 1nh9A1 LYS 54 HG2 -0.01 0.21 -0.16 -0.04 1.46 1.46 1nh9A1 LYS 54 HG3 -0.01 -0.07 -0.19 -0.04 1.46 1.15 1nh9A1 LYS 54 HD2 -0.01 -0.07 -0.02 -0.04 1.69 1.54 1nh9A1 LYS 54 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1nh9A1 LYS 54 HE2 -0.05 0.26 0.05 -0.04 2.99 3.21 1nh9A1 LYS 54 HE3 -0.05 -0.00 -0.06 -0.04 2.99 2.84 1nh9A1 ASP 55 H 0.02 -0.01 -0.41 -0.55 8.40 7.45 1nh9A1 ASP 55 HA 0.01 0.14 0.57 -0.75 4.63 4.60 1nh9A1 ASP 55 HB2 0.01 -0.01 0.09 -0.04 2.71 2.76 1nh9A1 ASP 55 HB3 0.01 -0.03 0.03 -0.04 2.70 2.67 1nh9A1 ILE 56 H 0.03 0.52 -0.26 -0.55 8.25 7.99 1nh9A1 ILE 56 HA 0.02 -0.02 0.42 -0.75 4.18 3.84 1nh9A1 ILE 56 HB 0.03 0.06 0.11 -0.04 1.89 2.05 1nh9A1 ILE 56 HG12 0.02 -0.09 -0.10 -0.04 1.49 1.28 1nh9A1 ILE 56 HG13 0.02 0.10 -0.01 -0.04 1.21 1.28 1nh9A1 ILE 56 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.76 1nh9A1 ILE 56 HD13 0.02 -0.03 -0.22 -0.04 0.88 0.61 1nh9A1 LYS 57 H 0.01 0.75 0.47 -0.55 8.42 9.09 1nh9A1 LYS 57 HA 0.01 0.18 0.96 -0.75 4.32 4.72 1nh9A1 LYS 57 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 1nh9A1 LYS 57 HB3 0.01 -0.04 0.02 -0.04 1.79 1.73 1nh9A1 LYS 57 HG2 0.01 -0.07 0.00 -0.04 1.46 1.35 1nh9A1 LYS 57 HG3 0.01 0.08 -0.08 -0.04 1.46 1.43 1nh9A1 LYS 57 HD2 0.01 -0.03 0.18 -0.04 1.69 1.81 1nh9A1 LYS 57 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 1nh9A1 LYS 57 HE2 0.01 0.14 0.07 -0.04 2.99 3.17 1nh9A1 LYS 57 HE3 0.01 -0.18 0.03 -0.04 2.99 2.81 1nh9A1 ILE 58 H 0.01 0.20 0.12 -0.55 8.25 8.02 1nh9A1 ILE 58 HA 0.01 0.18 0.89 -0.75 4.18 4.50 1nh9A1 ILE 58 HB 0.00 -0.01 0.19 -0.04 1.89 2.04 1nh9A1 ILE 58 HG12 0.01 0.02 -0.08 -0.04 1.49 1.39 1nh9A1 ILE 58 HG13 0.01 0.03 -0.05 -0.04 1.21 1.15 1nh9A1 ILE 58 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 1nh9A1 ILE 58 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1nh9A1 LYS 59 H 0.00 0.41 0.22 -0.55 8.42 8.50 1nh9A1 LYS 59 HA 0.00 0.07 0.45 -0.75 4.32 4.08 1nh9A1 LYS 59 HB2 0.00 0.01 -0.01 -0.04 1.87 1.83 1nh9A1 LYS 59 HB3 0.00 0.00 -0.01 -0.04 1.79 1.74 1nh9A1 LYS 59 HG2 0.00 -0.02 -0.14 -0.04 1.46 1.25 1nh9A1 LYS 59 HG3 0.00 -0.00 0.02 -0.04 1.46 1.44 1nh9A1 LYS 59 HD2 0.00 0.03 -0.07 -0.04 1.69 1.61 1nh9A1 LYS 59 HD3 0.00 -0.02 -0.11 -0.04 1.68 1.51 1nh9A1 LYS 59 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1nh9A1 LYS 59 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1nh9A1 LYS 60 H -0.00 0.32 0.09 -0.55 8.42 8.28 1nh9A1 LYS 60 HA -0.00 0.13 0.54 -0.75 4.32 4.23 1nh9A1 LYS 60 HB2 -0.00 0.18 -0.24 -0.04 1.87 1.77 1nh9A1 LYS 60 HB3 -0.00 -0.10 -0.09 -0.04 1.79 1.55 1nh9A1 LYS 60 HG2 -0.00 -0.04 -0.27 -0.04 1.46 1.10 1nh9A1 LYS 60 HG3 -0.00 0.03 0.07 -0.04 1.46 1.51 1nh9A1 LYS 60 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 1nh9A1 LYS 60 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.58 1nh9A1 LYS 60 HE2 -0.00 -0.02 -0.14 -0.04 2.99 2.79 1nh9A1 LYS 60 HE3 -0.00 -0.00 -0.07 -0.04 2.99 2.87 1nh9A1 ILE 61 H -0.00 0.32 0.18 -0.55 8.25 8.20 1nh9A1 ILE 61 HA -0.01 0.29 1.00 -0.75 4.18 4.71 1nh9A1 ILE 61 HB -0.00 -0.01 0.11 -0.04 1.89 1.94 1nh9A1 ILE 61 HG12 -0.00 0.02 0.07 -0.04 1.49 1.54 1nh9A1 ILE 61 HG13 -0.00 -0.05 -0.39 -0.04 1.21 0.73 1nh9A1 ILE 61 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1nh9A1 ILE 61 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.80 1nh9A1 GLU 62 H -0.01 0.60 0.36 -0.55 8.60 9.01 1nh9A1 GLU 62 HA -0.00 0.15 0.93 -0.75 4.29 4.61 1nh9A1 GLU 62 HB2 -0.00 0.02 -0.15 -0.04 2.09 1.92 1nh9A1 GLU 62 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.95 1nh9A1 GLU 62 HG2 -0.01 0.03 -0.22 -0.04 2.34 2.10 1nh9A1 GLU 62 HG3 -0.00 0.03 0.09 -0.04 2.34 2.41 1nh9A1 ILE 63 H -0.01 0.20 0.23 -0.55 8.25 8.12 1nh9A1 ILE 63 HA -0.01 0.29 1.17 -0.75 4.18 4.88 1nh9A1 ILE 63 HB -0.01 0.04 0.21 -0.04 1.89 2.09 1nh9A1 ILE 63 HG12 -0.00 -0.05 0.12 -0.04 1.49 1.51 1nh9A1 ILE 63 HG13 -0.00 0.01 -0.11 -0.04 1.21 1.07 1nh9A1 ILE 63 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.85 1nh9A1 ILE 63 HD13 -0.00 -0.00 -0.00 -0.04 0.88 0.83 1nh9A1 GLY 64 H -0.01 0.50 0.37 -0.55 8.43 8.74 1nh9A1 GLY 64 HA2 -0.01 0.12 0.53 -0.51 4.01 4.15 1nh9A1 GLY 64 HA3 -0.01 0.05 0.33 -0.51 4.01 3.87 1nh9A1 THR 65 H -0.01 0.27 0.19 -0.55 8.28 8.19 1nh9A1 THR 65 HA -0.01 0.23 1.00 -0.75 4.39 4.86 1nh9A1 THR 65 HB -0.00 -0.01 0.09 -0.04 4.32 4.36 1nh9A1 THR 65 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.09 1nh9A1 ASP 66 H -0.01 0.77 0.36 -0.55 8.40 8.98 1nh9A1 ASP 66 HA -0.01 0.18 0.88 -0.75 4.63 4.93 1nh9A1 ASP 66 HB2 -0.01 0.04 0.03 -0.04 2.71 2.73 1nh9A1 ASP 66 HB3 -0.01 -0.07 0.11 -0.04 2.70 2.70 1nh9A1 LYS 67 H -0.00 0.07 0.09 -0.55 8.42 8.02 1nh9A1 LYS 67 HA -0.00 0.46 0.67 -0.75 4.32 4.69 1nh9A1 LYS 67 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.85 1nh9A1 LYS 67 HB3 -0.00 0.06 0.14 -0.04 1.79 1.95 1nh9A1 LYS 67 HG2 -0.00 0.10 -0.22 -0.04 1.46 1.29 1nh9A1 LYS 67 HG3 -0.00 -0.13 -0.80 -0.04 1.46 0.48 1nh9A1 LYS 67 HD2 -0.00 -0.02 -0.09 -0.04 1.69 1.54 1nh9A1 LYS 67 HD3 -0.00 0.02 -0.09 -0.04 1.68 1.57 1nh9A1 LYS 67 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.86 1nh9A1 LYS 67 HE3 -0.00 -0.00 -0.14 -0.04 2.99 2.80 1nh9A1 GLU 75 HA -0.00 -0.04 0.17 -0.75 4.29 3.67 1nh9A1 VAL 76 H -0.00 0.27 -0.33 -0.55 8.24 7.62 1nh9A1 VAL 76 HA -0.00 0.15 0.99 -0.75 4.13 4.52 1nh9A1 VAL 76 HB -0.00 -0.01 -0.06 -0.04 2.12 2.01 1nh9A1 VAL 76 HG13 -0.00 0.04 0.02 -0.04 0.97 1.00 1nh9A1 VAL 76 HG23 -0.00 0.02 -0.17 -0.04 0.95 0.75 1nh9A1 ASN 77 H -0.00 0.10 0.13 -0.55 8.53 8.21 1nh9A1 ASN 77 HA -0.00 0.36 0.74 -0.75 4.76 5.10 1nh9A1 ASN 77 HB2 -0.00 -0.04 0.09 -0.04 2.88 2.88 1nh9A1 ASN 77 HB3 -0.00 -0.03 0.01 -0.04 2.79 2.72 1nh9A1 ASN 77 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.97 1nh9A1 ASN 77 HD22 -0.00 -0.02 0.00 -0.04 7.74 7.68 1nh9A1 VAL 78 H -0.00 0.46 0.29 -0.55 8.24 8.44 1nh9A1 VAL 78 HA -0.00 0.11 0.82 -0.75 4.13 4.31 1nh9A1 VAL 78 HB -0.00 0.13 -0.17 -0.04 2.12 2.03 1nh9A1 VAL 78 HG13 -0.01 0.03 -0.14 -0.04 0.97 0.81 1nh9A1 VAL 78 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 1nh9A1 SER 79 H -0.01 0.10 0.22 -0.55 8.46 8.23 1nh9A1 SER 79 HA -0.01 0.29 0.85 -0.75 4.49 4.87 1nh9A1 SER 79 HB2 -0.01 -0.10 0.18 -0.04 3.95 3.98 1nh9A1 SER 79 HB3 -0.01 0.09 0.11 -0.04 3.93 4.09 1nh9A1 THR 80 H -0.01 0.63 0.41 -0.55 8.28 8.77 1nh9A1 THR 80 HA -0.02 0.23 1.14 -0.75 4.39 4.99 1nh9A1 THR 80 HB -0.02 0.08 0.03 -0.04 4.32 4.38 1nh9A1 THR 80 HG23 -0.01 0.00 -0.24 -0.04 1.22 0.93 1nh9A1 ILE 81 H -0.02 0.62 0.43 -0.55 8.25 8.73 1nh9A1 ILE 81 HA -0.01 0.30 0.99 -0.75 4.18 4.70 1nh9A1 ILE 81 HB -0.02 -0.04 -0.09 -0.04 1.89 1.71 1nh9A1 ILE 81 HG12 -0.01 0.00 -0.15 -0.04 1.49 1.29 1nh9A1 ILE 81 HG13 -0.01 0.09 0.06 -0.04 1.21 1.30 1nh9A1 ILE 81 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.76 1nh9A1 ILE 81 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1nh9A1 GLU 82 H -0.01 0.56 0.35 -0.55 8.60 8.95 1nh9A1 GLU 82 HA -0.02 0.32 0.97 -0.75 4.29 4.80 1nh9A1 GLU 82 HB2 -0.01 -0.02 -0.09 -0.04 2.09 1.92 1nh9A1 GLU 82 HB3 -0.01 -0.05 0.12 -0.04 1.99 2.01 1nh9A1 GLU 82 HG2 -0.01 -0.01 -0.27 -0.04 2.34 2.01 1nh9A1 GLU 82 HG3 -0.02 0.04 -0.09 -0.04 2.34 2.23 1nh9A1 ILE 83 H -0.02 0.76 0.35 -0.55 8.25 8.78 1nh9A1 ILE 83 HA -0.01 0.24 1.14 -0.75 4.18 4.79 1nh9A1 ILE 83 HB -0.01 -0.05 0.17 -0.04 1.89 1.96 1nh9A1 ILE 83 HG12 -0.01 0.03 -0.07 -0.04 1.49 1.40 1nh9A1 ILE 83 HG13 -0.02 -0.10 -0.30 -0.04 1.21 0.75 1nh9A1 ILE 83 HG23 -0.00 0.01 -0.11 -0.04 0.93 0.79 1nh9A1 ILE 83 HD13 -0.01 -0.00 -0.18 -0.04 0.88 0.65 1nh9A1 VAL 84 H -0.00 0.83 0.35 -0.55 8.24 8.87 1nh9A1 VAL 84 HA -0.00 0.28 1.14 -0.75 4.13 4.79 1nh9A1 VAL 84 HB -0.00 -0.11 0.16 -0.04 2.12 2.13 1nh9A1 VAL 84 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.76 1nh9A1 VAL 84 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.73 1nh9A1 LEU 85 H -0.00 0.67 0.44 -0.55 8.37 8.93 1nh9A1 LEU 85 HA 0.00 0.22 1.05 -0.75 4.35 4.87 1nh9A1 LEU 85 HB2 0.00 -0.03 0.16 -0.04 1.64 1.72 1nh9A1 LEU 85 HB3 0.01 0.05 0.03 -0.04 1.64 1.69 1nh9A1 LEU 85 HG 0.00 -0.02 -0.06 -0.04 1.64 1.52 1nh9A1 LEU 85 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1nh9A1 LEU 85 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 1nh9A1 ALA 86 H 0.01 0.77 0.44 -0.55 8.40 9.08 1nh9A1 ALA 86 HA 0.00 0.31 1.09 -0.75 4.34 4.99 1nh9A1 ALA 86 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 1nh9A1 LYS 87 H 0.01 0.63 0.26 -0.55 8.42 8.76 1nh9A1 LYS 87 HA 0.01 0.10 0.44 -0.75 4.32 4.12 1nh9A1 LYS 87 HB2 0.01 0.00 0.19 -0.04 1.87 2.03 1nh9A1 LYS 87 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 1nh9A1 LYS 87 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 1nh9A1 LYS 87 HG3 0.01 0.06 0.02 -0.04 1.46 1.51 1nh9A1 LYS 87 HD2 0.01 0.00 0.08 -0.04 1.69 1.73 1nh9A1 LYS 87 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 1nh9A1 LYS 87 HE2 0.01 -0.11 -0.01 -0.04 2.99 2.84 1nh9A1 LYS 87 HE3 0.01 0.12 0.08 -0.04 2.99 3.16