============================================================================= 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 8.635 -5.978 -17.784 -99.200 -91.000 TRP 13 1.040 -6.685 -1.691 -0.618 -99.200 -91.000 TRP6 13 1.020 -4.970 -0.799 0.791 -99.200 -91.000 TYR 23 0.840 1.174 5.333 -1.851 -99.200 -91.000 PHE 24 1.000 0.604 -2.716 -2.705 -99.200 -91.000 HIS 27 0.900 -9.280 3.132 -3.261 -99.200 -91.000 TRP 34 1.040 5.108 3.517 4.301 -99.200 -91.000 TRP6 34 1.020 4.912 4.783 2.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k5rA9 PHE 5 H 0.11 0.11 -0.09 -0.55 8.34 7.91 1k5rA9 PHE 5 HA -0.01 -0.06 0.16 -0.75 4.62 3.96 1k5rA9 PHE 5 HB2 -0.01 -0.04 0.05 -0.04 3.15 3.12 1k5rA9 PHE 5 HB3 -0.01 0.02 0.06 -0.04 3.06 3.10 1k5rA9 PHE 5 HD2 -0.00 0.03 -0.02 -0.04 7.28 7.25 1k5rA9 PHE 5 HE2 -0.00 -0.01 -0.00 -0.04 7.38 7.32 1k5rA9 PHE 5 HZ -0.00 -0.01 -0.00 -0.04 7.32 7.26 1k5rA9 GLU 6 H -0.04 0.08 0.04 -0.55 8.60 8.13 1k5rA9 GLU 6 HA 0.01 -0.03 0.33 -0.75 4.29 3.86 1k5rA9 GLU 6 HB2 -0.02 0.08 0.01 -0.04 2.09 2.11 1k5rA9 GLU 6 HB3 -0.03 -0.03 0.09 -0.04 1.99 1.98 1k5rA9 GLU 6 HG2 0.00 -0.04 -0.06 -0.04 2.34 2.20 1k5rA9 GLU 6 HG3 -0.02 0.08 -0.10 -0.04 2.34 2.26 1k5rA9 ILE 7 H 0.01 0.02 0.12 -0.55 8.25 7.85 1k5rA9 ILE 7 HA 0.05 0.08 0.37 -0.75 4.18 3.92 1k5rA9 ILE 7 HB 0.03 -0.04 0.08 -0.04 1.89 1.92 1k5rA9 ILE 7 HG12 0.03 0.04 0.02 -0.04 1.49 1.54 1k5rA9 ILE 7 HG13 0.01 -0.07 0.09 -0.04 1.21 1.20 1k5rA9 ILE 7 HG23 0.06 0.00 -0.18 -0.04 0.93 0.77 1k5rA9 ILE 7 HD13 0.03 0.00 -0.05 -0.04 0.88 0.82 1k5rA9 PRO 8 HA 0.04 0.12 0.46 -0.51 4.44 4.55 1k5rA9 PRO 8 HB2 0.04 -0.03 0.02 -0.04 2.28 2.26 1k5rA9 PRO 8 HB3 0.06 0.05 0.08 -0.04 2.02 2.17 1k5rA9 PRO 8 HG2 0.03 -0.10 0.07 -0.04 2.03 1.98 1k5rA9 PRO 8 HG3 0.05 0.06 0.06 -0.04 2.03 2.17 1k5rA9 PRO 8 HD2 0.04 0.08 0.16 -0.04 3.68 3.91 1k5rA9 PRO 8 HD3 0.08 0.25 0.18 -0.04 3.65 4.12 1k5rA9 ASP 9 H 0.03 0.13 -0.09 -0.55 8.40 7.92 1k5rA9 ASP 9 HA 0.05 0.12 0.33 -0.75 4.63 4.37 1k5rA9 ASP 9 HB2 0.01 -0.06 0.19 -0.04 2.71 2.81 1k5rA9 ASP 9 HB3 0.03 0.25 0.28 -0.04 2.70 3.22 1k5rA9 ASP 10 H 0.01 0.16 0.11 -0.55 8.40 8.13 1k5rA9 ASP 10 HA -0.01 0.01 0.34 -0.75 4.63 4.22 1k5rA9 ASP 10 HB2 0.01 -0.14 -0.39 -0.04 2.71 2.15 1k5rA9 ASP 10 HB3 -0.00 0.09 0.15 -0.04 2.70 2.89 1k5rA9 VAL 11 H -0.02 0.03 -0.57 -0.55 8.24 7.13 1k5rA9 VAL 11 HA -0.04 0.12 0.62 -0.75 4.13 4.08 1k5rA9 VAL 11 HB -0.07 -0.06 -0.03 -0.04 2.12 1.92 1k5rA9 VAL 11 HG13 -0.02 0.04 -0.11 -0.04 0.97 0.84 1k5rA9 VAL 11 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 1k5rA9 PRO 12 HA -0.09 0.08 0.39 -0.51 4.44 4.31 1k5rA9 PRO 12 HB2 -0.13 0.02 0.17 -0.04 2.28 2.30 1k5rA9 PRO 12 HB3 -0.08 0.00 0.09 -0.04 2.02 1.99 1k5rA9 PRO 12 HG2 -0.14 0.04 0.00 -0.04 2.03 1.89 1k5rA9 PRO 12 HG3 -0.08 0.03 0.05 -0.04 2.03 1.99 1k5rA9 PRO 12 HD2 -0.09 0.07 0.08 -0.04 3.68 3.70 1k5rA9 PRO 12 HD3 -0.06 0.13 0.13 -0.04 3.65 3.80 1k5rA9 LEU 13 H -0.11 0.59 -0.06 -0.55 8.37 8.25 1k5rA9 LEU 13 HA -0.43 0.10 0.33 -0.75 4.35 3.60 1k5rA9 LEU 13 HB2 -0.05 0.02 0.12 -0.04 1.64 1.69 1k5rA9 LEU 13 HB3 -0.05 -0.02 -0.03 -0.04 1.64 1.49 1k5rA9 LEU 13 HG -0.22 0.04 0.09 -0.04 1.64 1.51 1k5rA9 LEU 13 HD13 0.21 0.00 0.02 -0.04 0.93 1.12 1k5rA9 LEU 13 HD23 0.19 -0.01 -0.00 -0.04 0.89 1.03 1k5rA9 PRO 14 HA -0.49 0.07 0.42 -0.51 4.44 3.93 1k5rA9 PRO 14 HB2 -3.31 0.05 -0.09 -0.04 2.28 -1.12 1k5rA9 PRO 14 HB3 -1.47 0.02 0.08 -0.04 2.02 0.62 1k5rA9 PRO 14 HG2 -0.69 -0.01 0.07 -0.04 2.03 1.36 1k5rA9 PRO 14 HG3 -1.60 -0.08 0.06 -0.04 2.03 0.37 1k5rA9 PRO 14 HD2 -0.60 0.08 0.22 -0.04 3.68 3.33 1k5rA9 PRO 14 HD3 -0.92 0.16 0.21 -0.04 3.65 3.06 1k5rA9 ALA 15 H -0.13 0.11 0.15 -0.55 8.40 7.99 1k5rA9 ALA 15 HA 0.08 0.07 0.58 -0.75 4.34 4.31 1k5rA9 ALA 15 HB3 0.04 0.01 0.09 -0.04 1.41 1.52 1k5rA9 GLY 16 H 0.22 0.15 0.21 -0.55 8.43 8.46 1k5rA9 GLY 16 HA2 0.22 0.03 0.36 -0.51 4.01 4.11 1k5rA9 GLY 16 HA3 0.22 0.11 0.65 -0.51 4.01 4.47 1k5rA9 TRP 17 H 0.47 0.06 0.06 -0.55 7.97 8.01 1k5rA9 TRP 17 HA 0.44 0.13 0.88 -0.75 4.62 5.33 1k5rA9 TRP 17 HB2 0.15 0.21 -0.03 -0.04 3.23 3.51 1k5rA9 TRP 17 HB3 0.22 0.01 0.13 -0.04 3.23 3.55 1k5rA9 TRP 17 HD1 0.05 0.05 -1.40 -0.04 7.22 5.88 1k5rA9 TRP 17 HE1 -0.01 0.04 -0.13 -0.04 10.20 10.07 1k5rA9 TRP 17 HE3 0.29 0.19 -0.27 -0.04 7.59 7.75 1k5rA9 TRP 17 HZ2 0.03 0.05 -0.04 -0.04 7.44 7.44 1k5rA9 TRP 17 HZ3 0.27 -0.31 -0.18 -0.04 7.13 6.87 1k5rA9 TRP 17 HH2 0.11 -0.07 0.00 -0.04 7.19 7.18 1k5rA9 GLU 18 H 0.39 0.50 0.18 -0.55 8.60 9.12 1k5rA9 GLU 18 HA 0.07 0.10 0.61 -0.75 4.29 4.32 1k5rA9 GLU 18 HB2 -0.29 0.04 -0.36 -0.04 2.09 1.44 1k5rA9 GLU 18 HB3 -0.20 -0.06 0.13 -0.04 1.99 1.83 1k5rA9 GLU 18 HG2 -0.12 -0.05 0.00 -0.04 2.34 2.13 1k5rA9 GLU 18 HG3 -0.06 0.08 0.00 -0.04 2.34 2.32 1k5rA9 MET 19 H 0.11 0.10 0.11 -0.55 8.47 8.25 1k5rA9 MET 19 HA -0.25 -0.18 0.37 -0.75 4.52 3.71 1k5rA9 MET 19 HB2 -0.64 0.06 0.15 -0.04 2.15 1.67 1k5rA9 MET 19 HB3 -0.39 -0.05 0.21 -0.04 2.03 1.75 1k5rA9 MET 19 HG2 -0.11 -0.02 0.13 -0.04 2.63 2.59 1k5rA9 MET 19 HG3 -0.24 -0.01 -0.05 -0.04 2.56 2.22 1k5rA9 MET 19 HE3 0.20 -0.01 0.06 -0.04 2.10 2.30 1k5rA9 ALA 20 H -0.67 0.00 0.22 -0.55 8.40 7.41 1k5rA9 ALA 20 HA -0.14 0.21 0.86 -0.75 4.34 4.51 1k5rA9 ALA 20 HB3 -0.12 0.01 0.06 -0.04 1.41 1.32 1k5rA9 LYS 21 H -0.46 -0.02 0.14 -0.55 8.42 7.52 1k5rA9 LYS 21 HA -0.03 -0.20 0.47 -0.75 4.32 3.81 1k5rA9 LYS 21 HB2 -0.09 -0.04 -0.01 -0.04 1.87 1.68 1k5rA9 LYS 21 HB3 -0.06 0.20 -0.54 -0.04 1.79 1.34 1k5rA9 LYS 21 HG2 0.04 0.23 -0.10 -0.04 1.46 1.58 1k5rA9 LYS 21 HG3 0.01 -0.02 0.18 -0.04 1.46 1.59 1k5rA9 LYS 21 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.67 1k5rA9 LYS 21 HD3 -0.03 -0.07 -0.01 -0.04 1.68 1.53 1k5rA9 LYS 21 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.84 1k5rA9 LYS 21 HE3 -0.03 0.00 -0.11 -0.04 2.99 2.80 1k5rA9 THR 22 H 0.12 0.29 0.05 -0.55 8.28 8.19 1k5rA9 THR 22 HA 0.24 0.17 0.75 -0.75 4.39 4.80 1k5rA9 THR 22 HB 0.17 0.04 -0.00 -0.04 4.32 4.48 1k5rA9 THR 22 HG23 0.39 -0.01 -0.37 -0.04 1.22 1.20 1k5rA9 SER 23 H 0.09 0.08 0.05 -0.55 8.46 8.13 1k5rA9 SER 23 HA 0.04 0.21 0.44 -0.75 4.49 4.42 1k5rA9 SER 23 HB2 0.04 -0.00 0.11 -0.04 3.95 4.06 1k5rA9 SER 23 HB3 0.03 0.05 0.08 -0.04 3.93 4.04 1k5rA9 GLY 25 H 0.02 0.20 0.10 -0.55 8.43 8.21 1k5rA9 GLY 25 HA2 0.00 -0.03 0.24 -0.51 4.01 3.71 1k5rA9 GLY 25 HA3 0.01 -0.05 0.20 -0.51 4.01 3.66 1k5rA9 GLN 26 H 0.04 0.13 0.09 -0.55 8.47 8.19 1k5rA9 GLN 26 HA -0.09 0.16 0.63 -0.75 4.36 4.30 1k5rA9 GLN 26 HB2 0.11 0.04 0.12 -0.04 2.15 2.37 1k5rA9 GLN 26 HB3 0.16 -0.04 -0.06 -0.04 2.02 2.04 1k5rA9 GLN 26 HG2 0.44 -0.01 0.03 -0.04 2.40 2.81 1k5rA9 GLN 26 HG3 -0.23 -0.01 0.14 -0.04 2.39 2.25 1k5rA9 GLN 26 HE21 0.07 -0.01 0.03 -0.04 6.97 7.01 1k5rA9 GLN 26 HE22 0.12 0.02 -0.00 -0.04 7.69 7.79 1k5rA9 ARG 27 H -0.37 0.23 0.17 -0.55 8.46 7.94 1k5rA9 ARG 27 HA 0.11 -0.09 0.48 -0.75 4.34 4.08 1k5rA9 ARG 27 HB2 -0.15 -0.01 0.05 -0.04 1.90 1.75 1k5rA9 ARG 27 HB3 -0.07 0.29 -0.23 -0.04 1.80 1.75 1k5rA9 ARG 27 HG2 -0.16 -0.06 -0.15 -0.04 1.67 1.25 1k5rA9 ARG 27 HG3 -0.14 -0.04 -0.24 -0.04 1.67 1.21 1k5rA9 ARG 27 HD2 -0.05 -0.01 -0.11 -0.04 3.22 3.01 1k5rA9 ARG 27 HD3 -0.08 0.02 -0.11 -0.04 3.22 3.01 1k5rA9 TYR 28 H -0.13 0.18 0.23 -0.55 8.29 8.02 1k5rA9 TYR 28 HA 0.05 0.21 0.52 -0.75 4.56 4.58 1k5rA9 TYR 28 HB2 0.50 -0.18 0.13 -0.04 3.06 3.47 1k5rA9 TYR 28 HB3 0.24 0.19 -0.23 -0.04 2.98 3.14 1k5rA9 TYR 28 HD2 0.24 -0.19 -0.14 -0.04 7.15 7.01 1k5rA9 TYR 28 HE2 0.13 0.21 -0.31 -0.04 6.85 6.84 1k5rA9 PHE 29 H 0.76 0.18 0.12 -0.55 8.34 8.85 1k5rA9 PHE 29 HA 0.10 0.16 0.80 -0.75 4.62 4.93 1k5rA9 PHE 29 HB2 0.35 -0.04 0.08 -0.04 3.15 3.49 1k5rA9 PHE 29 HB3 0.44 0.07 0.13 -0.04 3.06 3.65 1k5rA9 PHE 29 HD2 0.06 -0.07 -0.00 -0.04 7.28 7.23 1k5rA9 PHE 29 HE2 -0.04 -0.02 -0.15 -0.04 7.38 7.14 1k5rA9 PHE 29 HZ -0.04 0.15 0.00 -0.04 7.32 7.39 1k5rA9 LEU 30 H 0.42 -0.07 -0.34 -0.55 8.37 7.83 1k5rA9 LEU 30 HA 0.45 0.01 0.33 -0.75 4.35 4.38 1k5rA9 LEU 30 HB2 -0.20 -0.14 -0.40 -0.04 1.64 0.86 1k5rA9 LEU 30 HB3 0.06 0.10 0.11 -0.04 1.64 1.88 1k5rA9 LEU 30 HG 0.36 -0.04 -0.03 -0.04 1.64 1.88 1k5rA9 LEU 30 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 1k5rA9 LEU 30 HD23 0.05 0.02 -0.04 -0.04 0.89 0.87 1k5rA9 ASN 31 H 0.02 0.14 0.28 -0.55 8.53 8.42 1k5rA9 ASN 31 HA -2.26 0.16 0.48 -0.75 4.76 2.38 1k5rA9 ASN 31 HB2 -0.23 -0.28 0.10 -0.04 2.88 2.42 1k5rA9 ASN 31 HB3 -0.23 0.05 0.12 -0.04 2.79 2.69 1k5rA9 ASN 31 HD21 0.11 -0.03 -0.07 -0.04 7.03 7.01 1k5rA9 ASN 31 HD22 0.16 0.10 -0.03 -0.04 7.74 7.94 1k5rA9 HIS 32 H -0.10 0.64 -0.26 -0.55 8.41 8.14 1k5rA9 HIS 32 HA -0.14 0.02 0.22 -0.75 4.63 3.97 1k5rA9 HIS 32 HB2 -0.09 0.03 -0.02 -0.04 3.26 3.14 1k5rA9 HIS 32 HB3 -0.10 -0.00 0.04 -0.04 3.20 3.09 1k5rA9 HIS 32 HD2 -0.28 0.25 0.29 -0.04 6.97 7.19 1k5rA9 HIS 32 HE1 -0.04 -0.04 -0.09 -0.04 7.75 7.54 1k5rA9 ILE 33 H -1.55 0.11 -0.22 -0.55 8.25 6.04 1k5rA9 ILE 33 HA -0.38 0.03 0.33 -0.75 4.18 3.41 1k5rA9 ILE 33 HB -0.25 -0.02 0.00 -0.04 1.89 1.59 1k5rA9 ILE 33 HG12 -1.18 0.20 0.03 -0.04 1.49 0.50 1k5rA9 ILE 33 HG13 -0.87 -0.29 -0.12 -0.04 1.21 -0.11 1k5rA9 ILE 33 HG23 -0.52 0.00 0.16 -0.04 0.93 0.53 1k5rA9 ILE 33 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.80 1k5rA9 ASP 34 H -0.39 0.13 -0.52 -0.55 8.40 7.07 1k5rA9 ASP 34 HA -0.09 0.14 0.72 -0.75 4.63 4.64 1k5rA9 ASP 34 HB2 -0.07 -0.01 0.00 -0.04 2.71 2.59 1k5rA9 ASP 34 HB3 -0.14 -0.07 0.18 -0.04 2.70 2.63 1k5rA9 GLN 35 H -0.09 -0.04 0.10 -0.55 8.47 7.89 1k5rA9 GLN 35 HA -0.05 0.12 0.35 -0.75 4.36 4.02 1k5rA9 GLN 35 HB2 -0.03 -0.06 0.19 -0.04 2.15 2.21 1k5rA9 GLN 35 HB3 -0.04 0.32 0.01 -0.04 2.02 2.27 1k5rA9 GLN 35 HG2 -0.03 -0.02 -0.37 -0.04 2.40 1.94 1k5rA9 GLN 35 HG3 -0.03 -0.05 -0.23 -0.04 2.39 2.05 1k5rA9 GLN 35 HE21 -0.02 -0.01 0.07 -0.04 6.97 6.96 1k5rA9 GLN 35 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 1k5rA9 THR 36 H -0.08 0.32 0.13 -0.55 8.28 8.11 1k5rA9 THR 36 HA -0.02 0.11 0.34 -0.75 4.39 4.07 1k5rA9 THR 36 HB 0.01 -0.10 0.06 -0.04 4.32 4.25 1k5rA9 THR 36 HG23 -0.04 0.02 0.16 -0.04 1.22 1.32 1k5rA9 THR 37 H 0.02 0.31 0.11 -0.55 8.28 8.18 1k5rA9 THR 37 HA 0.29 -0.15 1.01 -0.75 4.39 4.77 1k5rA9 THR 37 HB 0.57 -0.14 0.08 -0.04 4.32 4.79 1k5rA9 THR 37 HG23 0.08 0.03 -0.22 -0.04 1.22 1.07 1k5rA9 THR 38 H 0.60 0.10 0.10 -0.55 8.28 8.53 1k5rA9 THR 38 HA 0.29 0.12 0.34 -0.75 4.39 4.38 1k5rA9 THR 38 HB 0.56 0.01 0.08 -0.04 4.32 4.93 1k5rA9 THR 38 HG23 0.38 -0.02 0.01 -0.04 1.22 1.55 1k5rA9 TRP 39 H 0.65 -0.25 -0.55 -0.55 7.97 7.27 1k5rA9 TRP 39 HA 0.21 -0.03 0.28 -0.75 4.62 4.32 1k5rA9 TRP 39 HB2 0.08 0.10 -0.39 -0.04 3.23 2.99 1k5rA9 TRP 39 HB3 0.08 0.22 0.16 -0.04 3.23 3.65 1k5rA9 TRP 39 HD1 0.04 0.08 0.09 -0.04 7.22 7.39 1k5rA9 TRP 39 HE1 0.02 0.03 0.05 -0.04 10.20 10.25 1k5rA9 TRP 39 HE3 0.05 -0.15 -0.00 -0.04 7.59 7.44 1k5rA9 TRP 39 HZ2 -0.01 0.03 0.01 -0.04 7.44 7.43 1k5rA9 TRP 39 HZ3 -0.66 -0.06 -0.17 -0.04 7.13 6.20 1k5rA9 TRP 39 HH2 -0.10 -0.01 -0.07 -0.04 7.19 6.97 1k5rA9 GLN 40 H -0.29 0.10 0.18 -0.55 8.47 7.91 1k5rA9 GLN 40 HA -0.09 -0.07 0.40 -0.75 4.36 3.84 1k5rA9 GLN 40 HB2 -0.22 -0.03 0.22 -0.04 2.15 2.08 1k5rA9 GLN 40 HB3 0.03 0.06 0.22 -0.04 2.02 2.28 1k5rA9 GLN 40 HG2 -0.03 0.03 0.00 -0.04 2.40 2.37 1k5rA9 GLN 40 HG3 -0.06 -0.05 0.03 -0.04 2.39 2.27 1k5rA9 GLN 40 HE21 -0.03 0.02 0.01 -0.04 6.97 6.93 1k5rA9 GLN 40 HE22 -0.06 0.01 0.02 -0.04 7.69 7.62 1k5rA9 ASP 41 H 0.00 -0.08 0.22 -0.55 8.40 8.00 1k5rA9 ASP 41 HA -0.02 0.05 0.45 -0.75 4.63 4.35 1k5rA9 ASP 41 HB2 0.08 0.15 -0.73 -0.04 2.71 2.18 1k5rA9 ASP 41 HB3 -0.03 -0.06 -0.07 -0.04 2.70 2.50 1k5rA9 PRO 42 HA -0.33 0.23 0.53 -0.51 4.44 4.35 1k5rA9 PRO 42 HB2 -1.25 0.04 0.12 -0.04 2.28 1.16 1k5rA9 PRO 42 HB3 -0.60 0.08 0.06 -0.04 2.02 1.51 1k5rA9 PRO 42 HG2 -0.40 -0.10 -0.01 -0.04 2.03 1.48 1k5rA9 PRO 42 HG3 -0.32 -0.01 0.02 -0.04 2.03 1.67 1k5rA9 PRO 42 HD2 0.03 0.02 0.16 -0.04 3.68 3.86 1k5rA9 PRO 42 HD3 0.01 0.27 0.04 -0.04 3.65 3.93 1k5rA9 ARG 43 H -0.08 -0.08 -0.47 -0.55 8.46 7.28 1k5rA9 ARG 43 HA 0.34 0.02 0.24 -0.75 4.34 4.19 1k5rA9 ARG 43 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.87 1k5rA9 ARG 43 HB3 0.02 0.08 0.03 -0.04 1.80 1.89 1k5rA9 ARG 43 HG2 0.06 0.06 -0.05 -0.04 1.67 1.70 1k5rA9 ARG 43 HG3 0.11 -0.08 -0.03 -0.04 1.67 1.63 1k5rA9 ARG 43 HD2 -0.10 -0.00 0.00 -0.04 3.22 3.08 1k5rA9 ARG 43 HD3 -0.04 -0.02 0.00 -0.04 3.22 3.13 1k5rA9 LYS 44 H -0.03 0.07 -0.14 -0.55 8.42 7.77 1k5rA9 LYS 44 HA -0.04 0.21 0.28 -0.75 4.32 4.00 1k5rA9 LYS 44 HB2 0.01 -0.11 -0.23 -0.04 1.87 1.50 1k5rA9 LYS 44 HB3 -0.00 0.02 -0.00 -0.04 1.79 1.76 1k5rA9 LYS 44 HG2 0.03 0.17 0.16 -0.04 1.46 1.77 1k5rA9 LYS 44 HG3 0.07 -0.08 -0.31 -0.04 1.46 1.10 1k5rA9 LYS 44 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1k5rA9 LYS 44 HD3 0.03 0.08 -0.03 -0.04 1.68 1.72 1k5rA9 LYS 44 HE2 0.03 -0.05 -0.05 -0.04 2.99 2.89 1k5rA9 LYS 44 HE3 0.02 -0.05 -0.09 -0.04 2.99 2.82