============================================================================= 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 10.546 -13.626 -10.197 -99.200 -91.000 TRP 13 1.040 -6.602 -1.659 0.766 -99.200 -91.000 TRP6 13 1.020 -5.040 -0.293 1.959 -99.200 -91.000 TYR 23 0.840 1.553 5.530 -1.063 -99.200 -91.000 PHE 24 1.000 0.887 -2.527 -1.524 -99.200 -91.000 HIS 27 0.900 -10.185 5.717 -4.630 -99.200 -91.000 TRP 34 1.040 4.268 4.117 4.922 -99.200 -91.000 TRP6 34 1.020 4.797 5.283 2.895 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k5rA6 PHE 5 H -0.45 -0.05 0.09 -0.55 8.34 7.38 1k5rA6 PHE 5 HA 0.01 -0.03 0.17 -0.75 4.62 4.01 1k5rA6 PHE 5 HB2 0.01 0.04 -0.03 -0.04 3.15 3.12 1k5rA6 PHE 5 HB3 0.01 -0.04 0.04 -0.04 3.06 3.02 1k5rA6 PHE 5 HD2 0.01 0.12 -0.08 -0.04 7.28 7.28 1k5rA6 PHE 5 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 1k5rA6 PHE 5 HZ 0.01 0.00 0.00 -0.04 7.32 7.29 1k5rA6 GLU 6 H -1.80 -0.04 0.05 -0.55 8.60 6.26 1k5rA6 GLU 6 HA -0.44 -0.01 0.29 -0.75 4.29 3.37 1k5rA6 GLU 6 HB2 -0.13 -0.09 0.16 -0.04 2.09 1.98 1k5rA6 GLU 6 HB3 -0.28 -0.07 -0.03 -0.04 1.99 1.58 1k5rA6 GLU 6 HG2 -0.10 -0.09 -0.76 -0.04 2.34 1.35 1k5rA6 GLU 6 HG3 -0.04 0.37 -0.17 -0.04 2.34 2.46 1k5rA6 ILE 7 H -0.03 0.02 0.13 -0.55 8.25 7.83 1k5rA6 ILE 7 HA 0.06 -0.01 0.39 -0.75 4.18 3.86 1k5rA6 ILE 7 HB 0.03 0.00 0.14 -0.04 1.89 2.03 1k5rA6 ILE 7 HG12 0.04 -0.02 0.05 -0.04 1.49 1.52 1k5rA6 ILE 7 HG13 0.02 -0.09 0.09 -0.04 1.21 1.20 1k5rA6 ILE 7 HG23 0.04 -0.00 -0.16 -0.04 0.93 0.77 1k5rA6 ILE 7 HD13 0.07 0.03 0.03 -0.04 0.88 0.98 1k5rA6 PRO 8 HA 0.06 0.20 0.47 -0.51 4.44 4.66 1k5rA6 PRO 8 HB2 0.04 -0.03 0.15 -0.04 2.28 2.40 1k5rA6 PRO 8 HB3 0.07 0.09 0.12 -0.04 2.02 2.26 1k5rA6 PRO 8 HG2 0.04 -0.25 0.20 -0.04 2.03 1.98 1k5rA6 PRO 8 HG3 0.05 0.08 0.12 -0.04 2.03 2.24 1k5rA6 PRO 8 HD2 0.05 -0.01 0.20 -0.04 3.68 3.88 1k5rA6 PRO 8 HD3 0.10 0.23 0.21 -0.04 3.65 4.16 1k5rA6 ASP 9 H 0.03 -0.03 0.13 -0.55 8.40 7.98 1k5rA6 ASP 9 HA 0.03 0.10 0.31 -0.75 4.63 4.31 1k5rA6 ASP 9 HB2 0.02 0.07 -0.62 -0.04 2.71 2.14 1k5rA6 ASP 9 HB3 0.02 -0.03 0.03 -0.04 2.70 2.68 1k5rA6 ASP 10 H 0.02 -0.04 0.10 -0.55 8.40 7.93 1k5rA6 ASP 10 HA 0.01 0.15 0.58 -0.75 4.63 4.61 1k5rA6 ASP 10 HB2 0.01 -0.05 0.23 -0.04 2.71 2.85 1k5rA6 ASP 10 HB3 0.00 0.06 0.13 -0.04 2.70 2.86 1k5rA6 VAL 11 H -0.01 0.03 0.03 -0.55 8.24 7.74 1k5rA6 VAL 11 HA -0.02 0.17 0.45 -0.75 4.13 3.97 1k5rA6 VAL 11 HB -0.01 0.12 -0.28 -0.04 2.12 1.91 1k5rA6 VAL 11 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.82 1k5rA6 VAL 11 HG23 -0.04 0.02 0.03 -0.04 0.95 0.92 1k5rA6 PRO 12 HA -0.05 0.02 0.43 -0.51 4.44 4.32 1k5rA6 PRO 12 HB2 -0.03 0.30 -0.01 -0.04 2.28 2.50 1k5rA6 PRO 12 HB3 -0.01 -0.10 0.11 -0.04 2.02 1.98 1k5rA6 PRO 12 HG2 0.00 0.07 0.07 -0.04 2.03 2.12 1k5rA6 PRO 12 HG3 0.02 -0.02 0.03 -0.04 2.03 2.01 1k5rA6 PRO 12 HD2 -0.01 0.25 -0.11 -0.04 3.68 3.77 1k5rA6 PRO 12 HD3 -0.00 -0.19 0.09 -0.04 3.65 3.51 1k5rA6 LEU 13 H -0.08 0.00 -0.05 -0.55 8.37 7.69 1k5rA6 LEU 13 HA -0.46 0.17 0.60 -0.75 4.35 3.90 1k5rA6 LEU 13 HB2 -0.89 -0.00 0.11 -0.04 1.64 0.81 1k5rA6 LEU 13 HB3 -0.10 -0.04 0.06 -0.04 1.64 1.51 1k5rA6 LEU 13 HG -0.06 0.02 -0.23 -0.04 1.64 1.32 1k5rA6 LEU 13 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.89 1k5rA6 LEU 13 HD23 0.15 -0.03 -0.04 -0.04 0.89 0.93 1k5rA6 PRO 14 HA -0.32 0.08 0.32 -0.51 4.44 4.02 1k5rA6 PRO 14 HB2 -1.11 0.06 0.01 -0.04 2.28 1.20 1k5rA6 PRO 14 HB3 -1.07 0.01 0.10 -0.04 2.02 1.02 1k5rA6 PRO 14 HG2 -0.20 0.04 -0.02 -0.04 2.03 1.80 1k5rA6 PRO 14 HG3 -1.41 0.01 0.05 -0.04 2.03 0.64 1k5rA6 PRO 14 HD2 -0.90 0.10 0.17 -0.04 3.68 3.01 1k5rA6 PRO 14 HD3 -0.84 0.11 0.17 -0.04 3.65 3.06 1k5rA6 ALA 15 H -0.03 0.11 0.12 -0.55 8.40 8.05 1k5rA6 ALA 15 HA 0.07 0.17 0.70 -0.75 4.34 4.53 1k5rA6 ALA 15 HB3 0.05 0.02 0.05 -0.04 1.41 1.48 1k5rA6 GLY 16 H 0.11 0.20 0.10 -0.55 8.43 8.29 1k5rA6 GLY 16 HA2 0.09 0.03 0.27 -0.51 4.01 3.88 1k5rA6 GLY 16 HA3 0.10 0.04 0.33 -0.51 4.01 3.97 1k5rA6 TRP 17 H 0.31 0.09 -0.85 -0.55 7.97 6.97 1k5rA6 TRP 17 HA 0.04 0.00 0.71 -0.75 4.62 4.63 1k5rA6 TRP 17 HB2 0.00 -0.02 -0.44 -0.04 3.23 2.74 1k5rA6 TRP 17 HB3 0.07 0.04 -0.12 -0.04 3.23 3.18 1k5rA6 TRP 17 HD1 -0.01 0.37 -0.12 -0.04 7.22 7.43 1k5rA6 TRP 17 HE1 -0.01 -0.01 -0.01 -0.04 10.20 10.13 1k5rA6 TRP 17 HE3 0.13 0.12 -0.00 -0.04 7.59 7.80 1k5rA6 TRP 17 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.37 1k5rA6 TRP 17 HZ3 0.08 -0.07 0.15 -0.04 7.13 7.25 1k5rA6 TRP 17 HH2 0.00 -0.04 -0.08 -0.04 7.19 7.03 1k5rA6 GLU 18 H -0.04 -0.01 0.07 -0.55 8.60 8.08 1k5rA6 GLU 18 HA 0.03 -0.01 0.31 -0.75 4.29 3.87 1k5rA6 GLU 18 HB2 -0.01 -0.09 0.16 -0.04 2.09 2.11 1k5rA6 GLU 18 HB3 -0.06 0.27 -0.02 -0.04 1.99 2.14 1k5rA6 GLU 18 HG2 -0.18 0.01 -0.02 -0.04 2.34 2.10 1k5rA6 GLU 18 HG3 -0.08 -0.04 0.07 -0.04 2.34 2.24 1k5rA6 MET 19 H -0.03 0.18 0.17 -0.55 8.47 8.25 1k5rA6 MET 19 HA -0.16 -0.13 0.93 -0.75 4.52 4.40 1k5rA6 MET 19 HB2 -0.34 -0.16 0.04 -0.04 2.15 1.64 1k5rA6 MET 19 HB3 0.17 0.21 -0.17 -0.04 2.03 2.21 1k5rA6 MET 19 HG2 -0.09 -0.02 0.03 -0.04 2.63 2.50 1k5rA6 MET 19 HG3 -0.06 0.02 -0.04 -0.04 2.56 2.44 1k5rA6 MET 19 HE3 0.24 0.05 -0.06 -0.04 2.10 2.29 1k5rA6 ALA 20 H -0.72 -0.04 0.23 -0.55 8.40 7.33 1k5rA6 ALA 20 HA -0.21 0.14 0.64 -0.75 4.34 4.15 1k5rA6 ALA 20 HB3 -0.21 0.07 -0.09 -0.04 1.41 1.14 1k5rA6 LYS 21 H -0.09 0.17 0.09 -0.55 8.42 8.04 1k5rA6 LYS 21 HA 0.10 0.27 0.47 -0.75 4.32 4.41 1k5rA6 LYS 21 HB2 -0.02 -0.02 -0.12 -0.04 1.87 1.67 1k5rA6 LYS 21 HB3 0.03 -0.02 -0.55 -0.04 1.79 1.21 1k5rA6 LYS 21 HG2 0.11 0.20 -0.14 -0.04 1.46 1.59 1k5rA6 LYS 21 HG3 0.03 -0.12 -0.03 -0.04 1.46 1.30 1k5rA6 LYS 21 HD2 0.05 0.02 0.42 -0.04 1.69 2.13 1k5rA6 LYS 21 HD3 0.09 -0.10 -0.34 -0.04 1.68 1.29 1k5rA6 LYS 21 HE2 0.09 0.18 -0.23 -0.04 2.99 2.98 1k5rA6 LYS 21 HE3 0.15 0.05 -0.03 -0.04 2.99 3.11 1k5rA6 THR 22 H 0.25 0.20 0.00 -0.55 8.28 8.19 1k5rA6 THR 22 HA 0.22 0.18 0.55 -0.75 4.39 4.59 1k5rA6 THR 22 HB 0.15 0.04 0.17 -0.04 4.32 4.64 1k5rA6 THR 22 HG23 0.42 0.02 -0.04 -0.04 1.22 1.58 1k5rA6 SER 23 H 0.09 0.19 -0.79 -0.55 8.46 7.40 1k5rA6 SER 23 HA 0.04 0.14 0.24 -0.75 4.49 4.16 1k5rA6 SER 23 HB2 0.04 0.22 0.06 -0.04 3.95 4.23 1k5rA6 SER 23 HB3 0.05 -0.14 -0.22 -0.04 3.93 3.58 1k5rA6 GLY 25 H 0.02 0.14 -0.06 -0.55 8.43 7.98 1k5rA6 GLY 25 HA2 -0.01 -0.04 0.16 -0.51 4.01 3.61 1k5rA6 GLY 25 HA3 -0.00 0.02 0.22 -0.51 4.01 3.74 1k5rA6 GLN 26 H -0.00 0.05 0.02 -0.55 8.47 7.99 1k5rA6 GLN 26 HA 0.03 0.16 0.38 -0.75 4.36 4.17 1k5rA6 GLN 26 HB2 0.05 0.15 -0.49 -0.04 2.15 1.83 1k5rA6 GLN 26 HB3 0.13 -0.14 0.03 -0.04 2.02 2.00 1k5rA6 GLN 26 HG2 0.08 -0.03 0.03 -0.04 2.40 2.44 1k5rA6 GLN 26 HG3 0.17 0.05 0.06 -0.04 2.39 2.63 1k5rA6 GLN 26 HE21 0.02 -0.06 0.05 -0.04 6.97 6.94 1k5rA6 GLN 26 HE22 0.02 -0.03 0.06 -0.04 7.69 7.70 1k5rA6 ARG 27 H -0.09 0.07 0.05 -0.55 8.46 7.94 1k5rA6 ARG 27 HA -0.26 0.12 -0.17 -0.75 4.34 3.28 1k5rA6 ARG 27 HB2 -0.29 0.07 0.07 -0.04 1.90 1.72 1k5rA6 ARG 27 HB3 -0.50 -0.10 -0.08 -0.04 1.80 1.08 1k5rA6 ARG 27 HG2 -0.24 -0.02 -0.32 -0.04 1.67 1.06 1k5rA6 ARG 27 HG3 -0.14 -0.11 -0.13 -0.04 1.67 1.24 1k5rA6 ARG 27 HD2 -0.14 0.06 -0.05 -0.04 3.22 3.05 1k5rA6 ARG 27 HD3 -0.10 0.08 -0.07 -0.04 3.22 3.09 1k5rA6 TYR 28 H -0.93 0.46 0.30 -0.55 8.29 7.57 1k5rA6 TYR 28 HA -0.10 0.36 0.77 -0.75 4.56 4.83 1k5rA6 TYR 28 HB2 -0.62 0.26 -0.04 -0.04 3.06 2.61 1k5rA6 TYR 28 HB3 0.03 0.05 0.05 -0.04 2.98 3.07 1k5rA6 TYR 28 HD2 -0.10 -0.06 -0.05 -0.04 7.15 6.89 1k5rA6 TYR 28 HE2 -0.08 -0.04 -0.32 -0.04 6.85 6.37 1k5rA6 PHE 29 H -0.84 0.04 -0.29 -0.55 8.34 6.69 1k5rA6 PHE 29 HA 0.08 0.06 0.23 -0.75 4.62 4.23 1k5rA6 PHE 29 HB2 0.23 0.04 -0.09 -0.04 3.15 3.29 1k5rA6 PHE 29 HB3 0.41 0.03 0.05 -0.04 3.06 3.51 1k5rA6 PHE 29 HD2 0.06 -0.01 -0.23 -0.04 7.28 7.06 1k5rA6 PHE 29 HE2 0.02 -0.01 -0.13 -0.04 7.38 7.22 1k5rA6 PHE 29 HZ 0.01 0.05 -0.02 -0.04 7.32 7.31 1k5rA6 LEU 30 H -0.47 -0.38 -0.04 -0.55 8.37 6.93 1k5rA6 LEU 30 HA 0.23 0.02 0.33 -0.75 4.35 4.17 1k5rA6 LEU 30 HB2 -0.41 -0.03 -0.01 -0.04 1.64 1.14 1k5rA6 LEU 30 HB3 -0.21 -0.12 -0.30 -0.04 1.64 0.97 1k5rA6 LEU 30 HG -0.03 0.04 -0.33 -0.04 1.64 1.28 1k5rA6 LEU 30 HD13 0.17 0.03 -0.11 -0.04 0.93 0.98 1k5rA6 LEU 30 HD23 -0.05 -0.01 -0.16 -0.04 0.89 0.63 1k5rA6 ASN 31 H -0.10 0.05 0.43 -0.55 8.53 8.37 1k5rA6 ASN 31 HA -1.27 -0.04 0.47 -0.75 4.76 3.16 1k5rA6 ASN 31 HB2 -1.01 0.03 -0.02 -0.04 2.88 1.83 1k5rA6 ASN 31 HB3 -0.47 -0.18 0.14 -0.04 2.79 2.24 1k5rA6 ASN 31 HD21 -0.16 0.08 -0.13 -0.04 7.03 6.77 1k5rA6 ASN 31 HD22 -0.15 0.02 -0.02 -0.04 7.74 7.56 1k5rA6 HIS 32 H -0.36 0.08 0.32 -0.55 8.41 7.90 1k5rA6 HIS 32 HA -0.18 0.19 0.77 -0.75 4.63 4.65 1k5rA6 HIS 32 HB2 -0.13 0.09 0.08 -0.04 3.26 3.26 1k5rA6 HIS 32 HB3 -0.16 -0.04 0.18 -0.04 3.20 3.13 1k5rA6 HIS 32 HD2 -0.08 0.02 0.06 -0.04 6.97 6.92 1k5rA6 HIS 32 HE1 -0.05 -0.01 0.05 -0.04 7.75 7.71 1k5rA6 ILE 33 H -0.45 -0.04 -0.27 -0.55 8.25 6.94 1k5rA6 ILE 33 HA -0.27 0.27 0.94 -0.75 4.18 4.36 1k5rA6 ILE 33 HB -0.20 -0.03 0.09 -0.04 1.89 1.70 1k5rA6 ILE 33 HG12 -0.23 0.15 -0.05 -0.04 1.49 1.32 1k5rA6 ILE 33 HG13 -0.64 -0.23 0.13 -0.04 1.21 0.42 1k5rA6 ILE 33 HG23 -0.10 0.02 0.03 -0.04 0.93 0.85 1k5rA6 ILE 33 HD13 -0.18 0.01 -0.03 -0.04 0.88 0.64 1k5rA6 ASP 34 H -0.30 0.05 0.05 -0.55 8.40 7.65 1k5rA6 ASP 34 HA -0.09 0.18 0.55 -0.75 4.63 4.52 1k5rA6 ASP 34 HB2 -0.03 0.00 0.04 -0.04 2.71 2.69 1k5rA6 ASP 34 HB3 -0.09 -0.05 0.01 -0.04 2.70 2.53 1k5rA6 GLN 35 H -0.21 -0.03 -0.78 -0.55 8.47 6.90 1k5rA6 GLN 35 HA -0.12 0.07 0.27 -0.75 4.36 3.83 1k5rA6 GLN 35 HB2 -0.09 -0.03 -0.48 -0.04 2.15 1.51 1k5rA6 GLN 35 HB3 -0.06 0.06 0.25 -0.04 2.02 2.23 1k5rA6 GLN 35 HG2 -0.06 0.01 0.00 -0.04 2.40 2.31 1k5rA6 GLN 35 HG3 -0.07 -0.00 -0.04 -0.04 2.39 2.23 1k5rA6 GLN 35 HE21 -0.03 0.00 -0.04 -0.04 6.97 6.87 1k5rA6 GLN 35 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.59 1k5rA6 THR 36 H -0.18 0.40 0.13 -0.55 8.28 8.08 1k5rA6 THR 36 HA -0.05 0.12 0.49 -0.75 4.39 4.19 1k5rA6 THR 36 HB 0.05 -0.07 0.02 -0.04 4.32 4.27 1k5rA6 THR 36 HG23 0.00 0.06 0.05 -0.04 1.22 1.29 1k5rA6 THR 37 H -0.03 0.25 0.15 -0.55 8.28 8.10 1k5rA6 THR 37 HA 0.13 -0.08 0.76 -0.75 4.39 4.45 1k5rA6 THR 37 HB -0.41 0.08 0.01 -0.04 4.32 3.95 1k5rA6 THR 37 HG23 0.03 -0.02 -0.23 -0.04 1.22 0.95 1k5rA6 THR 38 H 0.38 0.31 0.11 -0.55 8.28 8.52 1k5rA6 THR 38 HA 0.00 0.09 0.61 -0.75 4.39 4.33 1k5rA6 THR 38 HB 0.09 -0.23 0.19 -0.04 4.32 4.34 1k5rA6 THR 38 HG23 0.06 -0.02 0.02 -0.04 1.22 1.24 1k5rA6 TRP 39 H 0.27 -0.06 0.05 -0.55 7.97 7.69 1k5rA6 TRP 39 HA 0.19 0.18 0.67 -0.75 4.62 4.91 1k5rA6 TRP 39 HB2 0.08 -0.11 0.00 -0.04 3.23 3.17 1k5rA6 TRP 39 HB3 0.07 0.03 0.07 -0.04 3.23 3.36 1k5rA6 TRP 39 HD1 0.04 -0.07 -0.09 -0.04 7.22 7.06 1k5rA6 TRP 39 HE1 -0.03 -0.03 -0.00 -0.04 10.20 10.09 1k5rA6 TRP 39 HE3 0.11 -0.03 0.09 -0.04 7.59 7.72 1k5rA6 TRP 39 HZ2 -0.16 -0.03 0.01 -0.04 7.44 7.22 1k5rA6 TRP 39 HZ3 0.05 -0.04 0.03 -0.04 7.13 7.14 1k5rA6 TRP 39 HH2 -0.25 -0.05 0.01 -0.04 7.19 6.86 1k5rA6 GLN 40 H 0.37 0.13 0.11 -0.55 8.47 8.53 1k5rA6 GLN 40 HA 0.26 0.28 0.76 -0.75 4.36 4.91 1k5rA6 GLN 40 HB2 0.15 -0.03 0.04 -0.04 2.15 2.27 1k5rA6 GLN 40 HB3 0.11 0.02 0.16 -0.04 2.02 2.28 1k5rA6 GLN 40 HG2 0.15 0.05 -0.01 -0.04 2.40 2.55 1k5rA6 GLN 40 HG3 0.22 -0.00 -0.43 -0.04 2.39 2.13 1k5rA6 GLN 40 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.89 1k5rA6 GLN 40 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.63 1k5rA6 ASP 41 H 0.18 -0.06 -0.04 -0.55 8.40 7.93 1k5rA6 ASP 41 HA 0.04 0.13 0.59 -0.75 4.63 4.63 1k5rA6 ASP 41 HB2 0.05 -0.14 0.19 -0.04 2.71 2.76 1k5rA6 ASP 41 HB3 -0.06 0.08 0.05 -0.04 2.70 2.73 1k5rA6 PRO 42 HA -0.20 0.15 0.39 -0.51 4.44 4.27 1k5rA6 PRO 42 HB2 -0.76 0.03 0.22 -0.04 2.28 1.74 1k5rA6 PRO 42 HB3 -0.48 0.03 0.09 -0.04 2.02 1.61 1k5rA6 PRO 42 HG2 -1.01 0.07 -0.05 -0.04 2.03 1.00 1k5rA6 PRO 42 HG3 -0.63 0.03 0.05 -0.04 2.03 1.43 1k5rA6 PRO 42 HD2 0.06 -0.08 -0.07 -0.04 3.68 3.55 1k5rA6 PRO 42 HD3 -0.15 0.08 0.13 -0.04 3.65 3.67 1k5rA6 ARG 43 H -0.02 0.63 -0.42 -0.55 8.46 8.09 1k5rA6 ARG 43 HA 0.14 0.04 0.27 -0.75 4.34 4.04 1k5rA6 ARG 43 HB2 0.03 0.14 0.12 -0.04 1.90 2.16 1k5rA6 ARG 43 HB3 0.04 -0.04 0.07 -0.04 1.80 1.83 1k5rA6 ARG 43 HG2 0.10 -0.04 -0.02 -0.04 1.67 1.68 1k5rA6 ARG 43 HG3 0.13 -0.04 -0.11 -0.04 1.67 1.62 1k5rA6 ARG 43 HD2 0.06 0.15 0.10 -0.04 3.22 3.48 1k5rA6 ARG 43 HD3 0.05 -0.05 0.03 -0.04 3.22 3.21 1k5rA6 LYS 44 H 0.00 0.20 -0.03 -0.55 8.42 8.04 1k5rA6 LYS 44 HA -0.01 0.17 0.46 -0.75 4.32 4.19 1k5rA6 LYS 44 HB2 0.03 -0.04 -0.27 -0.04 1.87 1.55 1k5rA6 LYS 44 HB3 0.02 0.00 0.02 -0.04 1.79 1.80 1k5rA6 LYS 44 HG2 0.03 -0.04 0.06 -0.04 1.46 1.47 1k5rA6 LYS 44 HG3 0.04 0.11 -0.05 -0.04 1.46 1.52 1k5rA6 LYS 44 HD2 0.05 0.00 -0.03 -0.04 1.69 1.68 1k5rA6 LYS 44 HD3 0.06 -0.03 -0.05 -0.04 1.68 1.62 1k5rA6 LYS 44 HE2 0.04 0.01 -0.10 -0.04 2.99 2.90 1k5rA6 LYS 44 HE3 0.05 -0.00 -0.05 -0.04 2.99 2.95