============================================================================= 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 0.665 -12.999 10.640 -99.200 -91.000 TRP 13 1.040 -6.856 -1.638 -0.632 -99.200 -91.000 TRP6 13 1.020 -5.363 -0.920 1.093 -99.200 -91.000 TYR 23 0.840 1.425 5.316 -1.921 -99.200 -91.000 PHE 24 1.000 0.618 -2.640 -2.375 -99.200 -91.000 HIS 27 0.900 -8.672 3.848 -3.664 -99.200 -91.000 TRP 34 1.040 4.925 5.621 4.301 -99.200 -91.000 TRP6 34 1.020 4.815 6.063 1.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k5rA4 PHE 5 H 0.33 0.08 0.09 -0.55 8.34 8.28 1k5rA4 PHE 5 HA -0.01 -0.05 0.10 -0.75 4.62 3.91 1k5rA4 PHE 5 HB2 -0.00 -0.00 -0.05 -0.04 3.15 3.05 1k5rA4 PHE 5 HB3 -0.00 -0.07 0.01 -0.04 3.06 2.96 1k5rA4 PHE 5 HD2 -0.00 -0.00 0.01 -0.04 7.28 7.25 1k5rA4 PHE 5 HE2 0.00 -0.01 0.01 -0.04 7.38 7.33 1k5rA4 PHE 5 HZ -0.00 -0.02 0.01 -0.04 7.32 7.27 1k5rA4 GLU 6 H 0.13 0.08 -0.02 -0.55 8.60 8.24 1k5rA4 GLU 6 HA 0.04 -0.01 0.33 -0.75 4.29 3.89 1k5rA4 GLU 6 HB2 0.09 0.03 -0.62 -0.04 2.09 1.54 1k5rA4 GLU 6 HB3 0.03 0.04 0.03 -0.04 1.99 2.06 1k5rA4 GLU 6 HG2 0.03 0.00 -0.05 -0.04 2.34 2.28 1k5rA4 GLU 6 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 1k5rA4 ILE 7 H -0.01 0.06 -0.01 -0.55 8.25 7.74 1k5rA4 ILE 7 HA -0.01 0.05 0.31 -0.75 4.18 3.78 1k5rA4 ILE 7 HB -0.04 0.05 0.07 -0.04 1.89 1.93 1k5rA4 ILE 7 HG12 -0.02 0.01 -0.10 -0.04 1.49 1.34 1k5rA4 ILE 7 HG13 -0.03 -0.09 -0.05 -0.04 1.21 1.00 1k5rA4 ILE 7 HG23 -0.01 0.00 -0.31 -0.04 0.93 0.57 1k5rA4 ILE 7 HD13 -0.04 -0.00 -0.04 -0.04 0.88 0.76 1k5rA4 PRO 8 HA -0.01 0.13 0.45 -0.51 4.44 4.50 1k5rA4 PRO 8 HB2 -0.00 -0.01 0.03 -0.04 2.28 2.25 1k5rA4 PRO 8 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 1k5rA4 PRO 8 HG2 -0.00 -0.27 0.18 -0.04 2.03 1.90 1k5rA4 PRO 8 HG3 -0.00 0.08 0.13 -0.04 2.03 2.20 1k5rA4 PRO 8 HD2 -0.01 -0.00 0.16 -0.04 3.68 3.79 1k5rA4 PRO 8 HD3 -0.00 0.37 0.26 -0.04 3.65 4.24 1k5rA4 ASP 9 H -0.01 -0.06 -0.02 -0.55 8.40 7.77 1k5rA4 ASP 9 HA -0.02 0.17 0.41 -0.75 4.63 4.43 1k5rA4 ASP 9 HB2 -0.01 -0.13 -0.35 -0.04 2.71 2.18 1k5rA4 ASP 9 HB3 -0.00 -0.02 -0.08 -0.04 2.70 2.56 1k5rA4 ASP 10 H 0.00 -0.07 0.12 -0.55 8.40 7.90 1k5rA4 ASP 10 HA 0.03 0.21 0.81 -0.75 4.63 4.92 1k5rA4 ASP 10 HB2 0.00 -0.15 0.24 -0.04 2.71 2.76 1k5rA4 ASP 10 HB3 0.00 0.10 0.09 -0.04 2.70 2.85 1k5rA4 VAL 11 H 0.00 -0.05 0.14 -0.55 8.24 7.79 1k5rA4 VAL 11 HA -0.02 -0.01 0.37 -0.75 4.13 3.72 1k5rA4 VAL 11 HB 0.01 -0.19 -0.64 -0.04 2.12 1.26 1k5rA4 VAL 11 HG13 0.04 0.05 -0.08 -0.04 0.97 0.94 1k5rA4 VAL 11 HG23 -0.03 -0.01 0.01 -0.04 0.95 0.87 1k5rA4 PRO 12 HA -0.05 0.08 0.37 -0.51 4.44 4.33 1k5rA4 PRO 12 HB2 -0.09 -0.04 0.11 -0.04 2.28 2.22 1k5rA4 PRO 12 HB3 -0.06 0.02 0.10 -0.04 2.02 2.04 1k5rA4 PRO 12 HG2 -0.08 -0.06 -0.07 -0.04 2.03 1.77 1k5rA4 PRO 12 HG3 -0.07 0.10 0.03 -0.04 2.03 2.05 1k5rA4 PRO 12 HD2 -0.04 0.10 0.14 -0.04 3.68 3.83 1k5rA4 PRO 12 HD3 -0.04 0.09 0.15 -0.04 3.65 3.80 1k5rA4 LEU 13 H -0.13 0.16 0.13 -0.55 8.37 7.99 1k5rA4 LEU 13 HA -0.25 0.19 0.78 -0.75 4.35 4.30 1k5rA4 LEU 13 HB2 -0.22 0.04 -0.23 -0.04 1.64 1.18 1k5rA4 LEU 13 HB3 -0.23 -0.04 -0.03 -0.04 1.64 1.31 1k5rA4 LEU 13 HG -1.05 0.02 0.10 -0.04 1.64 0.67 1k5rA4 LEU 13 HD13 -0.47 -0.01 -0.03 -0.04 0.93 0.38 1k5rA4 LEU 13 HD23 -0.36 0.00 -0.07 -0.04 0.89 0.43 1k5rA4 PRO 14 HA -0.45 0.04 0.42 -0.51 4.44 3.94 1k5rA4 PRO 14 HB2 -3.12 0.10 -0.10 -0.04 2.28 -0.88 1k5rA4 PRO 14 HB3 -1.31 -0.07 0.08 -0.04 2.02 0.67 1k5rA4 PRO 14 HG2 -0.85 0.00 0.02 -0.04 2.03 1.16 1k5rA4 PRO 14 HG3 -1.51 0.01 0.06 -0.04 2.03 0.55 1k5rA4 PRO 14 HD2 -0.59 0.14 0.20 -0.04 3.68 3.38 1k5rA4 PRO 14 HD3 -0.27 0.14 0.12 -0.04 3.65 3.59 1k5rA4 ALA 15 H -0.14 0.10 0.16 -0.55 8.40 7.97 1k5rA4 ALA 15 HA 0.03 0.07 0.56 -0.75 4.34 4.25 1k5rA4 ALA 15 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 1k5rA4 GLY 16 H 0.16 0.17 0.19 -0.55 8.43 8.40 1k5rA4 GLY 16 HA2 0.17 0.03 0.29 -0.51 4.01 3.99 1k5rA4 GLY 16 HA3 0.23 0.14 0.63 -0.51 4.01 4.50 1k5rA4 TRP 17 H 0.35 0.13 -0.02 -0.55 7.97 7.89 1k5rA4 TRP 17 HA -0.07 0.13 0.79 -0.75 4.62 4.72 1k5rA4 TRP 17 HB2 -0.10 0.27 -0.01 -0.04 3.23 3.35 1k5rA4 TRP 17 HB3 -0.09 -0.09 -0.18 -0.04 3.23 2.83 1k5rA4 TRP 17 HD1 0.03 0.02 -1.45 -0.04 7.22 5.78 1k5rA4 TRP 17 HE1 0.05 0.06 -0.15 -0.04 10.20 10.12 1k5rA4 TRP 17 HE3 0.15 -0.11 -0.20 -0.04 7.59 7.40 1k5rA4 TRP 17 HZ2 0.07 0.03 -0.02 -0.04 7.44 7.47 1k5rA4 TRP 17 HZ3 0.17 -0.02 0.13 -0.04 7.13 7.36 1k5rA4 TRP 17 HH2 0.10 0.01 0.03 -0.04 7.19 7.29 1k5rA4 GLU 18 H -0.71 0.25 0.01 -0.55 8.60 7.60 1k5rA4 GLU 18 HA -0.08 0.22 0.81 -0.75 4.29 4.49 1k5rA4 GLU 18 HB2 -0.13 0.01 -0.06 -0.04 2.09 1.88 1k5rA4 GLU 18 HB3 -0.40 -0.02 0.20 -0.04 1.99 1.72 1k5rA4 GLU 18 HG2 -0.02 -0.01 0.00 -0.04 2.34 2.27 1k5rA4 GLU 18 HG3 -0.05 0.07 -0.08 -0.04 2.34 2.23 1k5rA4 MET 19 H -0.06 0.25 -0.17 -0.55 8.47 7.94 1k5rA4 MET 19 HA -0.17 -0.35 0.64 -0.75 4.52 3.89 1k5rA4 MET 19 HB2 0.22 0.10 0.10 -0.04 2.15 2.53 1k5rA4 MET 19 HB3 0.14 -0.07 0.12 -0.04 2.03 2.18 1k5rA4 MET 19 HG2 -0.07 -0.03 0.13 -0.04 2.63 2.62 1k5rA4 MET 19 HG3 0.01 0.01 0.07 -0.04 2.56 2.61 1k5rA4 MET 19 HE3 -0.56 -0.02 0.00 -0.04 2.10 1.49 1k5rA4 ALA 20 H -0.46 -0.01 0.37 -0.55 8.40 7.76 1k5rA4 ALA 20 HA -0.03 0.12 0.53 -0.75 4.34 4.20 1k5rA4 ALA 20 HB3 0.06 0.00 0.16 -0.04 1.41 1.60 1k5rA4 LYS 21 H -0.27 -0.03 -0.29 -0.55 8.42 7.28 1k5rA4 LYS 21 HA 0.18 -0.23 0.46 -0.75 4.32 3.97 1k5rA4 LYS 21 HB2 0.06 0.04 -0.55 -0.04 1.87 1.37 1k5rA4 LYS 21 HB3 0.10 0.14 0.04 -0.04 1.79 2.04 1k5rA4 LYS 21 HG2 0.10 -0.02 0.10 -0.04 1.46 1.60 1k5rA4 LYS 21 HG3 0.10 -0.06 0.07 -0.04 1.46 1.53 1k5rA4 LYS 21 HD2 0.05 -0.00 -0.00 -0.04 1.69 1.70 1k5rA4 LYS 21 HD3 0.05 0.02 -0.04 -0.04 1.68 1.66 1k5rA4 LYS 21 HE2 0.07 0.08 -0.03 -0.04 2.99 3.06 1k5rA4 LYS 21 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 1k5rA4 THR 22 H 0.25 -0.07 0.22 -0.55 8.28 8.13 1k5rA4 THR 22 HA 0.28 0.15 0.65 -0.75 4.39 4.71 1k5rA4 THR 22 HB 0.14 0.08 0.01 -0.04 4.32 4.51 1k5rA4 THR 22 HG23 0.30 0.02 -0.09 -0.04 1.22 1.41 1k5rA4 SER 23 H 0.12 0.11 0.09 -0.55 8.46 8.23 1k5rA4 SER 23 HA 0.07 0.13 0.19 -0.75 4.49 4.12 1k5rA4 SER 23 HB2 0.07 -0.03 0.15 -0.04 3.95 4.09 1k5rA4 SER 23 HB3 0.05 0.03 0.09 -0.04 3.93 4.06 1k5rA4 GLY 25 H -0.02 0.11 0.05 -0.55 8.43 8.03 1k5rA4 GLY 25 HA2 -0.01 -0.09 0.22 -0.51 4.01 3.61 1k5rA4 GLY 25 HA3 -0.03 0.00 0.21 -0.51 4.01 3.69 1k5rA4 GLN 26 H -0.02 0.04 -0.09 -0.55 8.47 7.86 1k5rA4 GLN 26 HA -0.20 0.26 0.82 -0.75 4.36 4.49 1k5rA4 GLN 26 HB2 -0.08 -0.04 -0.16 -0.04 2.15 1.83 1k5rA4 GLN 26 HB3 -0.16 -0.15 0.04 -0.04 2.02 1.70 1k5rA4 GLN 26 HG2 -0.60 -0.08 -0.05 -0.04 2.40 1.63 1k5rA4 GLN 26 HG3 -0.60 0.09 0.04 -0.04 2.39 1.88 1k5rA4 GLN 26 HE21 -0.06 -0.10 -0.09 -0.04 6.97 6.68 1k5rA4 GLN 26 HE22 -0.07 0.01 -0.06 -0.04 7.69 7.53 1k5rA4 ARG 27 H 0.07 -0.05 0.14 -0.55 8.46 8.07 1k5rA4 ARG 27 HA 0.21 -0.25 0.52 -0.75 4.34 4.07 1k5rA4 ARG 27 HB2 0.05 -0.07 -0.19 -0.04 1.90 1.65 1k5rA4 ARG 27 HB3 0.00 0.35 0.17 -0.04 1.80 2.28 1k5rA4 ARG 27 HG2 0.19 0.06 -0.09 -0.04 1.67 1.79 1k5rA4 ARG 27 HG3 0.15 -0.14 0.09 -0.04 1.67 1.72 1k5rA4 ARG 27 HD2 0.09 -0.00 0.00 -0.04 3.22 3.27 1k5rA4 ARG 27 HD3 0.06 0.01 -0.03 -0.04 3.22 3.22 1k5rA4 TYR 28 H 0.24 0.04 0.19 -0.55 8.29 8.21 1k5rA4 TYR 28 HA -0.23 0.34 0.72 -0.75 4.56 4.65 1k5rA4 TYR 28 HB2 0.40 -0.21 -0.02 -0.04 3.06 3.19 1k5rA4 TYR 28 HB3 0.28 0.18 -0.34 -0.04 2.98 3.06 1k5rA4 TYR 28 HD2 0.26 -0.15 -0.18 -0.04 7.15 7.04 1k5rA4 TYR 28 HE2 0.11 0.22 -0.34 -0.04 6.85 6.80 1k5rA4 PHE 29 H 0.05 0.23 0.04 -0.55 8.34 8.11 1k5rA4 PHE 29 HA 0.03 0.12 0.79 -0.75 4.62 4.81 1k5rA4 PHE 29 HB2 0.32 -0.03 0.19 -0.04 3.15 3.59 1k5rA4 PHE 29 HB3 0.43 0.05 0.05 -0.04 3.06 3.54 1k5rA4 PHE 29 HD2 -0.08 -0.03 -0.35 -0.04 7.28 6.77 1k5rA4 PHE 29 HE2 -0.04 0.10 -0.05 -0.04 7.38 7.35 1k5rA4 PHE 29 HZ -0.03 0.16 -0.02 -0.04 7.32 7.40 1k5rA4 LEU 30 H -0.25 0.24 -0.09 -0.55 8.37 7.74 1k5rA4 LEU 30 HA 0.22 -0.08 0.16 -0.75 4.35 3.90 1k5rA4 LEU 30 HB2 -0.34 -0.17 0.19 -0.04 1.64 1.28 1k5rA4 LEU 30 HB3 -0.22 0.08 0.08 -0.04 1.64 1.54 1k5rA4 LEU 30 HG 0.28 -0.08 -0.07 -0.04 1.64 1.74 1k5rA4 LEU 30 HD13 0.17 -0.00 0.05 -0.04 0.93 1.11 1k5rA4 LEU 30 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 1k5rA4 ASN 31 H -0.08 0.22 0.05 -0.55 8.53 8.18 1k5rA4 ASN 31 HA -1.89 0.04 0.40 -0.75 4.76 2.55 1k5rA4 ASN 31 HB2 -0.56 0.02 0.17 -0.04 2.88 2.46 1k5rA4 ASN 31 HB3 -0.28 0.10 0.12 -0.04 2.79 2.69 1k5rA4 ASN 31 HD21 0.08 0.04 -0.04 -0.04 7.03 7.07 1k5rA4 ASN 31 HD22 0.13 0.05 -0.11 -0.04 7.74 7.77 1k5rA4 HIS 32 H -0.39 0.46 0.23 -0.55 8.41 8.17 1k5rA4 HIS 32 HA -0.17 0.24 0.56 -0.75 4.63 4.50 1k5rA4 HIS 32 HB2 -0.10 0.02 0.15 -0.04 3.26 3.28 1k5rA4 HIS 32 HB3 -0.12 -0.04 -0.01 -0.04 3.20 2.99 1k5rA4 HIS 32 HD2 -0.06 0.00 0.02 -0.04 6.97 6.89 1k5rA4 HIS 32 HE1 -0.07 0.17 -0.30 -0.04 7.75 7.50 1k5rA4 ILE 33 H -0.29 -0.05 -0.50 -0.55 8.25 6.86 1k5rA4 ILE 33 HA -0.20 0.20 0.79 -0.75 4.18 4.21 1k5rA4 ILE 33 HB -0.05 0.01 0.01 -0.04 1.89 1.82 1k5rA4 ILE 33 HG12 -0.75 0.02 -0.02 -0.04 1.49 0.71 1k5rA4 ILE 33 HG13 -0.32 -0.23 0.01 -0.04 1.21 0.63 1k5rA4 ILE 33 HG23 -0.05 -0.01 0.06 -0.04 0.93 0.89 1k5rA4 ILE 33 HD13 0.30 0.03 -0.07 -0.04 0.88 1.10 1k5rA4 ASP 34 H -0.17 -0.03 -0.08 -0.55 8.40 7.57 1k5rA4 ASP 34 HA -0.04 0.17 0.52 -0.75 4.63 4.52 1k5rA4 ASP 34 HB2 -0.00 0.10 -0.29 -0.04 2.71 2.47 1k5rA4 ASP 34 HB3 0.02 -0.06 -0.04 -0.04 2.70 2.59 1k5rA4 GLN 35 H -0.11 0.22 0.06 -0.55 8.47 8.10 1k5rA4 GLN 35 HA -0.03 0.06 0.40 -0.75 4.36 4.04 1k5rA4 GLN 35 HB2 -0.01 -0.05 -0.61 -0.04 2.15 1.45 1k5rA4 GLN 35 HB3 -0.04 0.04 0.13 -0.04 2.02 2.11 1k5rA4 GLN 35 HG2 0.02 -0.10 0.14 -0.04 2.40 2.41 1k5rA4 GLN 35 HG3 0.02 0.13 0.23 -0.04 2.39 2.73 1k5rA4 GLN 35 HE21 0.07 0.09 0.05 -0.04 6.97 7.13 1k5rA4 GLN 35 HE22 0.11 -0.03 0.01 -0.04 7.69 7.73 1k5rA4 THR 36 H -0.02 0.11 0.10 -0.55 8.28 7.92 1k5rA4 THR 36 HA -0.05 0.23 0.75 -0.75 4.39 4.58 1k5rA4 THR 36 HB -0.07 -0.11 0.14 -0.04 4.32 4.24 1k5rA4 THR 36 HG23 -0.04 0.06 -0.28 -0.04 1.22 0.92 1k5rA4 THR 37 H -0.04 0.16 0.06 -0.55 8.28 7.91 1k5rA4 THR 37 HA 0.31 -0.15 0.31 -0.75 4.39 4.11 1k5rA4 THR 37 HB -0.02 -0.04 -0.06 -0.04 4.32 4.16 1k5rA4 THR 37 HG23 -0.10 0.02 0.02 -0.04 1.22 1.12 1k5rA4 THR 38 H 0.43 0.07 0.01 -0.55 8.28 8.24 1k5rA4 THR 38 HA 0.25 0.14 0.39 -0.75 4.39 4.42 1k5rA4 THR 38 HB 0.24 0.02 -0.29 -0.04 4.32 4.25 1k5rA4 THR 38 HG23 0.55 0.02 0.01 -0.04 1.22 1.75 1k5rA4 TRP 39 H 0.56 -0.09 -0.21 -0.55 7.97 7.69 1k5rA4 TRP 39 HA 0.00 0.01 0.24 -0.75 4.62 4.12 1k5rA4 TRP 39 HB2 0.01 0.04 -0.74 -0.04 3.23 2.50 1k5rA4 TRP 39 HB3 -0.00 0.01 0.18 -0.04 3.23 3.38 1k5rA4 TRP 39 HD1 -0.03 0.02 -0.05 -0.04 7.22 7.13 1k5rA4 TRP 39 HE1 -0.05 0.01 -0.04 -0.04 10.20 10.07 1k5rA4 TRP 39 HE3 -0.08 -0.14 -0.10 -0.04 7.59 7.23 1k5rA4 TRP 39 HZ2 -0.11 0.02 -0.05 -0.04 7.44 7.26 1k5rA4 TRP 39 HZ3 -1.03 -0.10 -0.17 -0.04 7.13 5.79 1k5rA4 TRP 39 HH2 -0.27 -0.05 -0.07 -0.04 7.19 6.76 1k5rA4 GLN 40 H 0.27 0.52 0.34 -0.55 8.47 9.05 1k5rA4 GLN 40 HA -0.00 0.05 0.40 -0.75 4.36 4.05 1k5rA4 GLN 40 HB2 0.13 0.09 0.25 -0.04 2.15 2.58 1k5rA4 GLN 40 HB3 0.06 0.02 0.15 -0.04 2.02 2.21 1k5rA4 GLN 40 HG2 0.05 -0.01 0.05 -0.04 2.40 2.45 1k5rA4 GLN 40 HG3 0.04 0.01 0.06 -0.04 2.39 2.46 1k5rA4 GLN 40 HE21 0.17 -0.03 0.01 -0.04 6.97 7.09 1k5rA4 GLN 40 HE22 0.14 -0.01 0.03 -0.04 7.69 7.81 1k5rA4 ASP 41 H 0.08 0.18 -0.02 -0.55 8.40 8.09 1k5rA4 ASP 41 HA -0.03 0.10 0.41 -0.75 4.63 4.35 1k5rA4 ASP 41 HB2 -0.01 -0.01 0.00 -0.04 2.71 2.64 1k5rA4 ASP 41 HB3 -0.02 0.21 -0.21 -0.04 2.70 2.65 1k5rA4 PRO 42 HA 0.09 0.13 0.42 -0.51 4.44 4.58 1k5rA4 PRO 42 HB2 -0.39 -0.15 0.17 -0.04 2.28 1.88 1k5rA4 PRO 42 HB3 -0.29 0.06 0.13 -0.04 2.02 1.87 1k5rA4 PRO 42 HG2 -0.09 -0.01 -0.04 -0.04 2.03 1.85 1k5rA4 PRO 42 HG3 0.05 0.07 0.06 -0.04 2.03 2.17 1k5rA4 PRO 42 HD2 -0.05 0.19 0.11 -0.04 3.68 3.89 1k5rA4 PRO 42 HD3 -0.05 0.09 0.07 -0.04 3.65 3.71 1k5rA4 ARG 43 H -0.11 0.11 0.11 -0.55 8.46 8.03 1k5rA4 ARG 43 HA -0.02 0.14 0.38 -0.75 4.34 4.08 1k5rA4 ARG 43 HB2 -0.03 -0.03 0.14 -0.04 1.90 1.94 1k5rA4 ARG 43 HB3 -0.08 -0.02 -0.06 -0.04 1.80 1.60 1k5rA4 ARG 43 HG2 -0.01 0.01 0.02 -0.04 1.67 1.65 1k5rA4 ARG 43 HG3 -0.01 0.05 0.11 -0.04 1.67 1.77 1k5rA4 ARG 43 HD2 0.05 0.02 0.00 -0.04 3.22 3.25 1k5rA4 ARG 43 HD3 0.06 -0.01 0.03 -0.04 3.22 3.25 1k5rA4 LYS 44 H -0.14 -0.05 -0.59 -0.55 8.42 7.08 1k5rA4 LYS 44 HA -0.10 0.05 -0.03 -0.75 4.32 3.49 1k5rA4 LYS 44 HB2 -0.14 0.26 -0.25 -0.04 1.87 1.70 1k5rA4 LYS 44 HB3 -0.11 -0.01 -0.08 -0.04 1.79 1.55 1k5rA4 LYS 44 HG2 -0.05 -0.00 -0.18 -0.04 1.46 1.19 1k5rA4 LYS 44 HG3 -0.06 0.07 -0.57 -0.04 1.46 0.86 1k5rA4 LYS 44 HD2 -0.05 -0.05 -0.24 -0.04 1.69 1.31 1k5rA4 LYS 44 HD3 -0.02 -0.05 -0.15 -0.04 1.68 1.42 1k5rA4 LYS 44 HE2 -0.04 0.23 -0.25 -0.04 2.99 2.90 1k5rA4 LYS 44 HE3 -0.12 0.00 -0.14 -0.04 2.99 2.69