============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 1 1.000 -6.426 -6.976 15.599 -99.200 -91.000 TRP 13 1.040 -6.088 0.023 0.062 -99.200 -91.000 TRP6 13 1.020 -4.163 1.297 0.688 -99.200 -91.000 TYR 24 0.840 2.036 5.109 -5.193 -99.200 -91.000 PHE 25 1.000 1.928 -1.095 -1.556 -99.200 -91.000 HIS 28 0.900 -8.560 5.575 -7.126 -99.200 -91.000 TRP 35 1.040 6.140 5.681 1.868 -99.200 -91.000 TRP6 35 1.020 7.008 6.528 -0.200 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k9rA7 PHE 5 H -0.74 0.16 0.12 -0.55 8.34 7.32 1k9rA7 PHE 5 HA -0.01 -0.09 0.21 -0.75 4.62 3.98 1k9rA7 PHE 5 HB2 -0.01 0.03 -0.03 -0.04 3.15 3.10 1k9rA7 PHE 5 HB3 -0.00 -0.03 0.04 -0.04 3.06 3.03 1k9rA7 PHE 5 HD2 -0.01 0.01 -0.25 -0.04 7.28 6.99 1k9rA7 PHE 5 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.30 1k9rA7 PHE 5 HZ -0.01 0.00 -0.00 -0.04 7.32 7.28 1k9rA7 GLU 6 H 0.13 0.12 0.12 -0.55 8.60 8.42 1k9rA7 GLU 6 HA 0.00 0.19 0.90 -0.75 4.29 4.63 1k9rA7 GLU 6 HB2 0.03 -0.04 0.08 -0.04 2.09 2.11 1k9rA7 GLU 6 HB3 0.01 0.04 -0.03 -0.04 1.99 1.97 1k9rA7 GLU 6 HG2 -0.06 0.07 -0.02 -0.04 2.34 2.29 1k9rA7 GLU 6 HG3 -0.04 -0.04 -0.23 -0.04 2.34 1.98 1k9rA7 ILE 7 H 0.05 0.20 0.16 -0.55 8.25 8.12 1k9rA7 ILE 7 HA 0.05 0.17 0.91 -0.75 4.18 4.56 1k9rA7 ILE 7 HB 0.03 0.06 0.01 -0.04 1.89 1.95 1k9rA7 ILE 7 HG12 0.08 -0.07 0.08 -0.04 1.49 1.54 1k9rA7 ILE 7 HG13 0.03 0.08 0.00 -0.04 1.21 1.28 1k9rA7 ILE 7 HG23 0.17 0.05 -0.34 -0.04 0.93 0.76 1k9rA7 ILE 7 HD13 0.05 0.01 -0.10 -0.04 0.88 0.79 1k9rA7 PRO 8 HA 0.00 0.12 0.42 -0.51 4.44 4.47 1k9rA7 PRO 8 HB2 -0.01 -0.12 0.12 -0.04 2.28 2.24 1k9rA7 PRO 8 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 1k9rA7 PRO 8 HG2 -0.01 -0.03 0.05 -0.04 2.03 2.00 1k9rA7 PRO 8 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 1k9rA7 PRO 8 HD2 0.01 0.13 0.21 -0.04 3.68 3.99 1k9rA7 PRO 8 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 1k9rA7 ASP 9 H -0.01 0.12 0.07 -0.55 8.40 8.04 1k9rA7 ASP 9 HA -0.02 0.27 0.80 -0.75 4.63 4.92 1k9rA7 ASP 9 HB2 -0.01 0.00 -0.05 -0.04 2.71 2.61 1k9rA7 ASP 9 HB3 -0.01 -0.01 0.15 -0.04 2.70 2.79 1k9rA7 ASP 10 H -0.02 -0.01 -0.17 -0.55 8.40 7.66 1k9rA7 ASP 10 HA -0.01 0.23 0.85 -0.75 4.63 4.94 1k9rA7 ASP 10 HB2 -0.01 -0.02 -0.14 -0.04 2.71 2.51 1k9rA7 ASP 10 HB3 -0.01 -0.06 0.05 -0.04 2.70 2.64 1k9rA7 VAL 11 H -0.02 -0.11 0.04 -0.55 8.24 7.60 1k9rA7 VAL 11 HA -0.02 0.07 0.42 -0.75 4.13 3.85 1k9rA7 VAL 11 HB -0.03 -0.05 0.15 -0.04 2.12 2.15 1k9rA7 VAL 11 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.84 1k9rA7 VAL 11 HG23 -0.01 -0.03 0.04 -0.04 0.95 0.91 1k9rA7 PRO 12 HA -0.08 0.08 0.33 -0.51 4.44 4.26 1k9rA7 PRO 12 HB2 -0.02 -0.10 0.18 -0.04 2.28 2.30 1k9rA7 PRO 12 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 1k9rA7 PRO 12 HG2 -0.00 0.10 0.01 -0.04 2.03 2.10 1k9rA7 PRO 12 HG3 0.00 -0.00 0.09 -0.04 2.03 2.08 1k9rA7 PRO 12 HD2 -0.02 0.00 0.16 -0.04 3.68 3.79 1k9rA7 PRO 12 HD3 -0.01 0.36 0.34 -0.04 3.65 4.30 1k9rA7 LEU 13 H -0.10 0.03 0.09 -0.55 8.37 7.84 1k9rA7 LEU 13 HA -0.42 0.02 0.32 -0.75 4.35 3.52 1k9rA7 LEU 13 HB2 0.01 -0.03 0.07 -0.04 1.64 1.64 1k9rA7 LEU 13 HB3 -0.31 0.02 -0.01 -0.04 1.64 1.31 1k9rA7 LEU 13 HG -0.52 0.01 0.05 -0.04 1.64 1.14 1k9rA7 LEU 13 HD13 0.05 -0.00 0.03 -0.04 0.93 0.97 1k9rA7 LEU 13 HD23 -0.49 0.01 -0.03 -0.04 0.89 0.34 1k9rA7 PRO 14 HA 0.01 0.12 0.38 -0.51 4.44 4.43 1k9rA7 PRO 14 HB2 0.13 -0.06 0.17 -0.04 2.28 2.48 1k9rA7 PRO 14 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1k9rA7 PRO 14 HG2 0.25 0.08 -0.03 -0.04 2.03 2.29 1k9rA7 PRO 14 HG3 -0.04 -0.02 0.04 -0.04 2.03 1.97 1k9rA7 PRO 14 HD2 -1.08 0.03 0.13 -0.04 3.68 2.72 1k9rA7 PRO 14 HD3 -0.37 0.16 0.09 -0.04 3.65 3.49 1k9rA7 ALA 15 H 0.12 0.06 0.12 -0.55 8.40 8.15 1k9rA7 ALA 15 HA 0.12 0.13 0.48 -0.75 4.34 4.32 1k9rA7 ALA 15 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 1k9rA7 GLY 16 H 0.07 0.17 0.15 -0.55 8.43 8.27 1k9rA7 GLY 16 HA2 -0.00 0.05 0.30 -0.51 4.01 3.84 1k9rA7 GLY 16 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 1k9rA7 TRP 17 H 0.27 0.13 -0.52 -0.55 7.97 7.30 1k9rA7 TRP 17 HA 0.06 0.10 0.90 -0.75 4.62 4.93 1k9rA7 TRP 17 HB2 0.04 0.41 -0.16 -0.04 3.23 3.48 1k9rA7 TRP 17 HB3 0.08 -0.06 -0.15 -0.04 3.23 3.05 1k9rA7 TRP 17 HD1 0.02 0.28 -0.33 -0.04 7.22 7.16 1k9rA7 TRP 17 HE1 0.01 -0.04 -0.05 -0.04 10.20 10.08 1k9rA7 TRP 17 HE3 0.15 -0.06 -0.28 -0.04 7.59 7.36 1k9rA7 TRP 17 HZ2 0.01 -0.03 -0.04 -0.04 7.44 7.34 1k9rA7 TRP 17 HZ3 0.17 0.16 0.02 -0.04 7.13 7.44 1k9rA7 TRP 17 HH2 0.03 -0.03 -0.06 -0.04 7.19 7.08 1k9rA7 GLU 18 H 0.22 0.43 0.04 -0.55 8.60 8.74 1k9rA7 GLU 18 HA 0.09 0.17 0.84 -0.75 4.29 4.64 1k9rA7 GLU 18 HB2 0.08 0.04 -0.05 -0.04 2.09 2.13 1k9rA7 GLU 18 HB3 -0.02 -0.06 0.09 -0.04 1.99 1.96 1k9rA7 GLU 18 HG2 0.05 -0.04 -0.05 -0.04 2.34 2.26 1k9rA7 GLU 18 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 1k9rA7 MET 19 H 0.07 0.15 0.05 -0.55 8.47 8.20 1k9rA7 MET 19 HA -0.77 0.13 0.68 -0.75 4.52 3.80 1k9rA7 MET 19 HB2 -0.51 0.08 0.05 -0.04 2.15 1.74 1k9rA7 MET 19 HB3 0.19 -0.03 0.12 -0.04 2.03 2.26 1k9rA7 MET 19 HG2 -0.03 -0.09 0.21 -0.04 2.63 2.68 1k9rA7 MET 19 HG3 -0.08 0.01 0.07 -0.04 2.56 2.53 1k9rA7 MET 19 HE3 0.19 -0.00 0.03 -0.04 2.10 2.28 1k9rA7 ALA 20 H -1.06 0.60 0.39 -0.55 8.40 7.78 1k9rA7 ALA 20 HA -0.24 0.17 0.81 -0.75 4.34 4.32 1k9rA7 ALA 20 HB3 -0.37 -0.01 0.04 -0.04 1.41 1.04 1k9rA7 LYS 21 H 0.14 0.20 0.19 -0.55 8.42 8.39 1k9rA7 LYS 21 HA 0.24 0.21 1.20 -0.75 4.32 5.22 1k9rA7 LYS 21 HB2 0.09 -0.01 0.09 -0.04 1.87 1.99 1k9rA7 LYS 21 HB3 0.11 0.02 -0.01 -0.04 1.79 1.87 1k9rA7 LYS 21 HG2 0.01 0.12 -0.30 -0.04 1.46 1.24 1k9rA7 LYS 21 HG3 -0.00 -0.03 -0.24 -0.04 1.46 1.14 1k9rA7 LYS 21 HD2 0.05 0.01 -0.08 -0.04 1.69 1.63 1k9rA7 LYS 21 HD3 0.04 -0.02 -0.13 -0.04 1.68 1.52 1k9rA7 LYS 21 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1k9rA7 LYS 21 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 1k9rA7 THR 22 H 0.30 0.53 0.25 -0.55 8.28 8.81 1k9rA7 THR 22 HA -0.05 0.22 0.80 -0.75 4.39 4.61 1k9rA7 THR 22 HB -1.08 0.01 -0.22 -0.04 4.32 2.99 1k9rA7 THR 22 HG23 -0.08 0.02 -0.15 -0.04 1.22 0.97 1k9rA7 SER 23 H 0.03 0.09 0.10 -0.55 8.46 8.14 1k9rA7 SER 23 HA 0.13 0.05 0.31 -0.75 4.49 4.23 1k9rA7 SER 23 HB2 0.60 -0.01 -0.21 -0.04 3.95 4.30 1k9rA7 SER 23 HB3 0.21 -0.00 -0.04 -0.04 3.93 4.06 1k9rA7 SER 24 H 0.07 0.08 0.16 -0.55 8.46 8.22 1k9rA7 SER 24 HA 0.04 0.16 0.65 -0.75 4.49 4.58 1k9rA7 SER 24 HB2 0.02 0.03 0.03 -0.04 3.95 3.99 1k9rA7 SER 24 HB3 0.02 0.02 0.11 -0.04 3.93 4.04 1k9rA7 GLY 25 H 0.08 -0.01 -0.14 -0.55 8.43 7.82 1k9rA7 GLY 25 HA2 0.07 0.04 0.33 -0.51 4.01 3.95 1k9rA7 GLY 25 HA3 0.04 0.05 0.42 -0.51 4.01 4.01 1k9rA7 GLN 26 H 0.14 0.27 0.08 -0.55 8.47 8.41 1k9rA7 GLN 26 HA 0.13 0.06 0.48 -0.75 4.36 4.27 1k9rA7 GLN 26 HB2 0.20 -0.17 -0.49 -0.04 2.15 1.65 1k9rA7 GLN 26 HB3 0.44 0.01 -0.17 -0.04 2.02 2.26 1k9rA7 GLN 26 HG2 0.04 0.18 0.36 -0.04 2.40 2.94 1k9rA7 GLN 26 HG3 -0.09 -0.08 0.00 -0.04 2.39 2.18 1k9rA7 GLN 26 HE21 -0.32 -0.03 -0.00 -0.04 6.97 6.58 1k9rA7 GLN 26 HE22 -0.14 0.00 -0.00 -0.04 7.69 7.51 1k9rA7 ARG 27 H 0.17 0.14 0.14 -0.55 8.46 8.36 1k9rA7 ARG 27 HA 0.03 0.20 0.82 -0.75 4.34 4.62 1k9rA7 ARG 27 HB2 0.10 -0.10 0.21 -0.04 1.90 2.07 1k9rA7 ARG 27 HB3 -0.02 0.06 0.10 -0.04 1.80 1.90 1k9rA7 ARG 27 HG2 -0.13 0.19 -0.03 -0.04 1.67 1.67 1k9rA7 ARG 27 HG3 -0.01 -0.09 -0.02 -0.04 1.67 1.52 1k9rA7 ARG 27 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 1k9rA7 ARG 27 HD3 -0.36 0.04 -0.09 -0.04 3.22 2.77 1k9rA7 TYR 28 H 0.04 0.33 0.29 -0.55 8.29 8.40 1k9rA7 TYR 28 HA 0.20 0.25 0.81 -0.75 4.56 5.06 1k9rA7 TYR 28 HB2 -0.44 -0.06 -0.26 -0.04 3.06 2.25 1k9rA7 TYR 28 HB3 -0.22 -0.04 -0.17 -0.04 2.98 2.50 1k9rA7 TYR 28 HD2 -0.13 -0.06 -0.40 -0.04 7.15 6.52 1k9rA7 TYR 28 HE2 -0.10 0.08 -0.18 -0.04 6.85 6.60 1k9rA7 PHE 29 H 0.34 0.43 0.06 -0.55 8.34 8.61 1k9rA7 PHE 29 HA -0.08 0.10 0.93 -0.75 4.62 4.82 1k9rA7 PHE 29 HB2 0.33 0.22 0.22 -0.04 3.15 3.88 1k9rA7 PHE 29 HB3 0.48 -0.13 -0.00 -0.04 3.06 3.36 1k9rA7 PHE 29 HD2 0.08 -0.03 -0.10 -0.04 7.28 7.19 1k9rA7 PHE 29 HE2 0.05 0.08 0.03 -0.04 7.38 7.50 1k9rA7 PHE 29 HZ 0.02 -0.08 -0.05 -0.04 7.32 7.17 1k9rA7 LEU 30 H -0.36 0.53 0.08 -0.55 8.37 8.08 1k9rA7 LEU 30 HA 0.10 0.12 0.61 -0.75 4.35 4.42 1k9rA7 LEU 30 HB2 -0.07 0.00 0.12 -0.04 1.64 1.65 1k9rA7 LEU 30 HB3 -0.04 -0.02 0.23 -0.04 1.64 1.76 1k9rA7 LEU 30 HG -0.12 -0.02 -0.12 -0.04 1.64 1.34 1k9rA7 LEU 30 HD13 -0.01 0.05 -0.07 -0.04 0.93 0.86 1k9rA7 LEU 30 HD23 0.13 -0.00 -0.04 -0.04 0.89 0.94 1k9rA7 ASN 31 H -0.34 0.83 0.45 -0.55 8.53 8.92 1k9rA7 ASN 31 HA -1.50 0.12 0.68 -0.75 4.76 3.31 1k9rA7 ASN 31 HB2 -1.51 0.10 0.05 -0.04 2.88 1.48 1k9rA7 ASN 31 HB3 -0.51 -0.09 0.18 -0.04 2.79 2.33 1k9rA7 ASN 31 HD21 -0.11 0.08 -0.04 -0.04 7.03 6.93 1k9rA7 ASN 31 HD22 -0.09 0.01 -0.01 -0.04 7.74 7.62 1k9rA7 HIS 32 H -0.34 0.82 0.44 -0.55 8.41 8.78 1k9rA7 HIS 32 HA -0.17 0.06 0.50 -0.75 4.63 4.27 1k9rA7 HIS 32 HB2 -0.16 0.14 0.06 -0.04 3.26 3.26 1k9rA7 HIS 32 HB3 -0.11 -0.06 0.07 -0.04 3.20 3.05 1k9rA7 HIS 32 HD2 -0.06 0.03 -0.09 -0.04 6.97 6.80 1k9rA7 HIS 32 HE1 -0.04 -0.01 0.00 -0.04 7.75 7.66 1k9rA7 ILE 33 H -0.35 0.03 -0.36 -0.55 8.25 7.01 1k9rA7 ILE 33 HA -0.05 0.18 0.70 -0.75 4.18 4.26 1k9rA7 ILE 33 HB -0.09 -0.04 0.06 -0.04 1.89 1.77 1k9rA7 ILE 33 HG12 -0.12 -0.04 0.00 -0.04 1.49 1.30 1k9rA7 ILE 33 HG13 -0.48 -0.06 0.05 -0.04 1.21 0.68 1k9rA7 ILE 33 HG23 -0.00 0.01 -0.02 -0.04 0.93 0.87 1k9rA7 ILE 33 HD13 0.15 0.04 -0.05 -0.04 0.88 0.98 1k9rA7 ASP 34 H -0.21 0.03 -0.03 -0.55 8.40 7.65 1k9rA7 ASP 34 HA -0.06 0.18 0.57 -0.75 4.63 4.56 1k9rA7 ASP 34 HB2 -0.10 -0.08 0.03 -0.04 2.71 2.53 1k9rA7 ASP 34 HB3 -0.06 0.05 0.03 -0.04 2.70 2.68 1k9rA7 GLN 35 H -0.18 -0.01 -0.73 -0.55 8.47 7.00 1k9rA7 GLN 35 HA -0.22 0.06 0.34 -0.75 4.36 3.78 1k9rA7 GLN 35 HB2 -0.09 0.17 -0.09 -0.04 2.15 2.10 1k9rA7 GLN 35 HB3 -0.11 -0.06 0.09 -0.04 2.02 1.89 1k9rA7 GLN 35 HG2 -0.10 0.05 -0.29 -0.04 2.40 2.02 1k9rA7 GLN 35 HG3 -0.07 0.01 -0.21 -0.04 2.39 2.08 1k9rA7 GLN 35 HE21 -0.22 0.03 0.00 -0.04 6.97 6.74 1k9rA7 GLN 35 HE22 -0.11 -0.05 -0.01 -0.04 7.69 7.49 1k9rA7 THR 36 H -0.25 0.41 0.20 -0.55 8.28 8.09 1k9rA7 THR 36 HA -0.11 0.14 0.58 -0.75 4.39 4.24 1k9rA7 THR 36 HB -0.06 -0.07 -0.01 -0.04 4.32 4.13 1k9rA7 THR 36 HG23 -0.06 0.09 -0.03 -0.04 1.22 1.18 1k9rA7 THR 37 H -0.10 0.23 0.09 -0.55 8.28 7.95 1k9rA7 THR 37 HA 0.08 0.25 0.84 -0.75 4.39 4.81 1k9rA7 THR 37 HB -0.23 -0.02 -0.12 -0.04 4.32 3.91 1k9rA7 THR 37 HG23 -0.17 0.06 -0.37 -0.04 1.22 0.70 1k9rA7 THR 38 H 0.27 0.60 0.20 -0.55 8.28 8.81 1k9rA7 THR 38 HA -0.11 0.15 0.96 -0.75 4.39 4.63 1k9rA7 THR 38 HB 0.22 -0.02 -0.10 -0.04 4.32 4.38 1k9rA7 THR 38 HG23 0.51 0.12 -0.00 -0.04 1.22 1.81 1k9rA7 TRP 39 H -0.06 0.15 0.14 -0.55 7.97 7.65 1k9rA7 TRP 39 HA 0.38 0.06 0.49 -0.75 4.62 4.79 1k9rA7 TRP 39 HB2 0.12 -0.02 0.06 -0.04 3.23 3.35 1k9rA7 TRP 39 HB3 0.16 0.06 0.05 -0.04 3.23 3.46 1k9rA7 TRP 39 HD1 0.09 -0.00 0.09 -0.04 7.22 7.35 1k9rA7 TRP 39 HE1 0.05 0.02 0.02 -0.04 10.20 10.26 1k9rA7 TRP 39 HE3 0.15 0.08 -0.25 -0.04 7.59 7.53 1k9rA7 TRP 39 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.41 1k9rA7 TRP 39 HZ3 0.06 -0.01 -0.25 -0.04 7.13 6.88 1k9rA7 TRP 39 HH2 -0.01 -0.07 -0.07 -0.04 7.19 7.01 1k9rA7 GLN 40 H 0.26 -0.10 -0.22 -0.55 8.47 7.87 1k9rA7 GLN 40 HA -0.12 0.18 0.64 -0.75 4.36 4.31 1k9rA7 GLN 40 HB2 0.10 -0.11 0.05 -0.04 2.15 2.15 1k9rA7 GLN 40 HB3 -0.07 0.13 0.10 -0.04 2.02 2.15 1k9rA7 GLN 40 HG2 -0.06 0.04 0.07 -0.04 2.40 2.42 1k9rA7 GLN 40 HG3 0.03 0.02 -0.03 -0.04 2.39 2.38 1k9rA7 GLN 40 HE21 -0.01 0.09 0.01 -0.04 6.97 7.02 1k9rA7 GLN 40 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 1k9rA7 ASP 41 H -0.28 0.19 0.13 -0.55 8.40 7.89 1k9rA7 ASP 41 HA -0.74 0.16 0.84 -0.75 4.63 4.13 1k9rA7 ASP 41 HB2 -0.56 0.01 0.02 -0.04 2.71 2.13 1k9rA7 ASP 41 HB3 -0.79 -0.01 -0.13 -0.04 2.70 1.73 1k9rA7 PRO 42 HA -0.15 0.12 0.32 -0.51 4.44 4.21 1k9rA7 PRO 42 HB2 -0.15 -0.06 0.13 -0.04 2.28 2.15 1k9rA7 PRO 42 HB3 -0.05 0.02 0.07 -0.04 2.02 2.02 1k9rA7 PRO 42 HG2 -0.69 0.06 -0.01 -0.04 2.03 1.35 1k9rA7 PRO 42 HG3 -1.33 0.03 0.03 -0.04 2.03 0.72 1k9rA7 PRO 42 HD2 -1.09 0.08 0.15 -0.04 3.68 2.78 1k9rA7 PRO 42 HD3 -2.00 0.14 0.13 -0.04 3.65 1.87 1k9rA7 ARG 43 H -0.10 0.07 0.06 -0.55 8.46 7.94 1k9rA7 ARG 43 HA -0.08 -0.02 0.35 -0.75 4.34 3.83 1k9rA7 ARG 43 HB2 -0.17 0.06 -0.68 -0.04 1.90 1.06 1k9rA7 ARG 43 HB3 -0.09 0.02 0.10 -0.04 1.80 1.79 1k9rA7 ARG 43 HG2 -0.07 -0.01 -0.00 -0.04 1.67 1.55 1k9rA7 ARG 43 HG3 -0.09 -0.07 -0.00 -0.04 1.67 1.46 1k9rA7 ARG 43 HD2 -0.07 -0.07 -0.05 -0.04 3.22 2.99 1k9rA7 ARG 43 HD3 -0.12 0.14 -0.13 -0.04 3.22 3.07 1k9rA7 LYS 44 H -0.11 0.29 0.22 -0.55 8.42 8.27 1k9rA7 LYS 44 HA -0.01 0.03 0.16 -0.75 4.32 3.74 1k9rA7 LYS 44 HB2 -0.11 0.11 0.07 -0.04 1.87 1.89 1k9rA7 LYS 44 HB3 -0.06 -0.04 0.05 -0.04 1.79 1.69 1k9rA7 LYS 44 HG2 -0.05 -0.03 0.01 -0.04 1.46 1.34 1k9rA7 LYS 44 HG3 -0.03 0.00 0.01 -0.04 1.46 1.40 1k9rA7 LYS 44 HD2 -0.06 -0.06 -0.01 -0.04 1.69 1.51 1k9rA7 LYS 44 HD3 -0.11 0.05 0.01 -0.04 1.68 1.59 1k9rA7 LYS 44 HE2 -0.08 0.15 -0.11 -0.04 2.99 2.91 1k9rA7 LYS 44 HE3 -0.05 -0.07 -0.05 -0.04 2.99 2.78