============================================================================= 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 -5.084 -17.783 -1.946 -99.200 -91.000 TRP 13 1.040 -6.860 -1.408 -0.155 -99.200 -91.000 TRP6 13 1.020 -5.461 -0.593 1.608 -99.200 -91.000 TYR 23 0.840 1.250 5.190 -2.187 -99.200 -91.000 PHE 24 1.000 0.467 -2.750 -1.630 -99.200 -91.000 HIS 27 0.900 -9.075 8.151 -2.461 -99.200 -91.000 TRP 34 1.040 5.917 2.938 3.496 -99.200 -91.000 TRP6 34 1.020 6.111 4.076 1.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k5rA2 PHE 5 H 0.25 0.12 0.07 -0.55 8.34 8.22 1k5rA2 PHE 5 HA -0.03 -0.12 0.20 -0.75 4.62 3.93 1k5rA2 PHE 5 HB2 -0.02 -0.05 0.06 -0.04 3.15 3.11 1k5rA2 PHE 5 HB3 -0.02 0.10 -0.07 -0.04 3.06 3.02 1k5rA2 PHE 5 HD2 -0.02 0.01 -0.01 -0.04 7.28 7.22 1k5rA2 PHE 5 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 1k5rA2 PHE 5 HZ -0.02 -0.01 -0.00 -0.04 7.32 7.25 1k5rA2 GLU 6 H -0.13 0.05 0.05 -0.55 8.60 8.03 1k5rA2 GLU 6 HA 0.01 0.09 0.49 -0.75 4.29 4.12 1k5rA2 GLU 6 HB2 -0.12 -0.02 0.16 -0.04 2.09 2.07 1k5rA2 GLU 6 HB3 -0.05 -0.09 0.23 -0.04 1.99 2.03 1k5rA2 GLU 6 HG2 -0.05 0.04 0.02 -0.04 2.34 2.31 1k5rA2 GLU 6 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 1k5rA2 ILE 7 H -0.01 0.02 0.14 -0.55 8.25 7.86 1k5rA2 ILE 7 HA 0.01 0.06 0.35 -0.75 4.18 3.85 1k5rA2 ILE 7 HB 0.00 0.01 -0.03 -0.04 1.89 1.83 1k5rA2 ILE 7 HG12 0.01 -0.02 0.09 -0.04 1.49 1.53 1k5rA2 ILE 7 HG13 -0.04 -0.07 0.14 -0.04 1.21 1.20 1k5rA2 ILE 7 HG23 0.01 0.00 0.07 -0.04 0.93 0.97 1k5rA2 ILE 7 HD13 0.00 0.03 -0.12 -0.04 0.88 0.75 1k5rA2 PRO 8 HA -0.01 0.14 0.32 -0.51 4.44 4.38 1k5rA2 PRO 8 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 1k5rA2 PRO 8 HB3 0.04 0.07 0.05 -0.04 2.02 2.13 1k5rA2 PRO 8 HG2 0.01 -0.08 0.14 -0.04 2.03 2.05 1k5rA2 PRO 8 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 1k5rA2 PRO 8 HD2 0.01 0.04 0.16 -0.04 3.68 3.84 1k5rA2 PRO 8 HD3 0.03 0.19 0.16 -0.04 3.65 3.99 1k5rA2 ASP 9 H -0.01 0.11 0.04 -0.55 8.40 7.99 1k5rA2 ASP 9 HA -0.01 -0.02 0.39 -0.75 4.63 4.23 1k5rA2 ASP 9 HB2 -0.02 -0.13 -0.35 -0.04 2.71 2.17 1k5rA2 ASP 9 HB3 -0.04 0.18 0.33 -0.04 2.70 3.12 1k5rA2 ASP 10 H -0.06 0.70 0.37 -0.55 8.40 8.86 1k5rA2 ASP 10 HA -0.04 0.04 0.52 -0.75 4.63 4.40 1k5rA2 ASP 10 HB2 -0.05 0.01 -0.27 -0.04 2.71 2.35 1k5rA2 ASP 10 HB3 -0.07 0.00 -0.06 -0.04 2.70 2.54 1k5rA2 VAL 11 H -0.11 0.19 0.28 -0.55 8.24 8.05 1k5rA2 VAL 11 HA -0.12 0.17 0.80 -0.75 4.13 4.23 1k5rA2 VAL 11 HB -0.18 0.06 0.04 -0.04 2.12 2.00 1k5rA2 VAL 11 HG13 -0.10 0.08 -0.26 -0.04 0.97 0.64 1k5rA2 VAL 11 HG23 -0.23 0.02 -0.16 -0.04 0.95 0.54 1k5rA2 PRO 12 HA -0.21 0.13 0.48 -0.51 4.44 4.33 1k5rA2 PRO 12 HB2 -0.26 0.07 -0.01 -0.04 2.28 2.05 1k5rA2 PRO 12 HB3 -0.33 -0.01 0.08 -0.04 2.02 1.72 1k5rA2 PRO 12 HG2 -0.22 0.01 0.09 -0.04 2.03 1.87 1k5rA2 PRO 12 HG3 -0.23 0.03 0.08 -0.04 2.03 1.87 1k5rA2 PRO 12 HD2 -0.18 0.10 0.19 -0.04 3.68 3.75 1k5rA2 PRO 12 HD3 -0.17 0.15 0.18 -0.04 3.65 3.77 1k5rA2 LEU 13 H -0.18 0.11 0.18 -0.55 8.37 7.94 1k5rA2 LEU 13 HA -0.48 -0.01 0.34 -0.75 4.35 3.44 1k5rA2 LEU 13 HB2 -0.09 -0.01 0.19 -0.04 1.64 1.69 1k5rA2 LEU 13 HB3 -0.09 -0.03 0.03 -0.04 1.64 1.51 1k5rA2 LEU 13 HG -0.06 -0.04 0.08 -0.04 1.64 1.57 1k5rA2 LEU 13 HD13 0.18 -0.02 0.02 -0.04 0.93 1.07 1k5rA2 LEU 13 HD23 0.10 0.01 -0.09 -0.04 0.89 0.87 1k5rA2 PRO 14 HA -0.55 0.11 0.43 -0.51 4.44 3.92 1k5rA2 PRO 14 HB2 -3.42 0.04 -0.09 -0.04 2.28 -1.23 1k5rA2 PRO 14 HB3 -1.58 0.06 0.08 -0.04 2.02 0.54 1k5rA2 PRO 14 HG2 -0.49 -0.05 0.06 -0.04 2.03 1.52 1k5rA2 PRO 14 HG3 -1.28 -0.01 0.07 -0.04 2.03 0.77 1k5rA2 PRO 14 HD2 -0.57 0.03 0.20 -0.04 3.68 3.30 1k5rA2 PRO 14 HD3 -0.92 0.14 0.18 -0.04 3.65 3.01 1k5rA2 ALA 15 H -0.17 0.15 0.16 -0.55 8.40 7.99 1k5rA2 ALA 15 HA 0.05 0.06 0.60 -0.75 4.34 4.30 1k5rA2 ALA 15 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1k5rA2 GLY 16 H 0.17 0.17 0.19 -0.55 8.43 8.41 1k5rA2 GLY 16 HA2 0.13 0.02 0.30 -0.51 4.01 3.95 1k5rA2 GLY 16 HA3 0.20 0.15 0.63 -0.51 4.01 4.48 1k5rA2 TRP 17 H 0.42 0.13 -0.05 -0.55 7.97 7.93 1k5rA2 TRP 17 HA 0.05 0.14 0.82 -0.75 4.62 4.88 1k5rA2 TRP 17 HB2 0.09 0.20 0.00 -0.04 3.23 3.48 1k5rA2 TRP 17 HB3 0.11 -0.13 -0.13 -0.04 3.23 3.05 1k5rA2 TRP 17 HD1 0.03 -0.03 -1.38 -0.04 7.22 5.80 1k5rA2 TRP 17 HE1 0.02 0.08 -0.15 -0.04 10.20 10.10 1k5rA2 TRP 17 HE3 0.20 -0.22 -0.44 -0.04 7.59 7.09 1k5rA2 TRP 17 HZ2 0.03 0.05 -0.05 -0.04 7.44 7.42 1k5rA2 TRP 17 HZ3 0.16 -0.04 0.16 -0.04 7.13 7.36 1k5rA2 TRP 17 HH2 0.06 0.01 0.03 -0.04 7.19 7.24 1k5rA2 GLU 18 H 0.04 0.26 0.10 -0.55 8.60 8.45 1k5rA2 GLU 18 HA 0.03 0.22 0.79 -0.75 4.29 4.58 1k5rA2 GLU 18 HB2 -0.04 0.04 0.17 -0.04 2.09 2.22 1k5rA2 GLU 18 HB3 -0.03 0.02 -0.00 -0.04 1.99 1.94 1k5rA2 GLU 18 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 1k5rA2 GLU 18 HG3 -0.03 0.00 0.06 -0.04 2.34 2.33 1k5rA2 MET 19 H 0.08 0.14 -0.40 -0.55 8.47 7.75 1k5rA2 MET 19 HA -0.43 -0.28 0.66 -0.75 4.52 3.71 1k5rA2 MET 19 HB2 -0.85 0.11 -0.07 -0.04 2.15 1.30 1k5rA2 MET 19 HB3 -0.14 -0.10 0.12 -0.04 2.03 1.86 1k5rA2 MET 19 HG2 -0.24 0.06 -0.15 -0.04 2.63 2.26 1k5rA2 MET 19 HG3 -0.34 -0.01 -0.06 -0.04 2.56 2.11 1k5rA2 MET 19 HE3 0.31 -0.03 -0.00 -0.04 2.10 2.33 1k5rA2 ALA 20 H -0.93 0.12 0.32 -0.55 8.40 7.36 1k5rA2 ALA 20 HA -0.14 0.20 0.76 -0.75 4.34 4.41 1k5rA2 ALA 20 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 1k5rA2 LYS 21 H 0.12 0.24 0.19 -0.55 8.42 8.42 1k5rA2 LYS 21 HA 0.25 0.20 1.15 -0.75 4.32 5.16 1k5rA2 LYS 21 HB2 0.07 -0.00 0.11 -0.04 1.87 2.01 1k5rA2 LYS 21 HB3 0.08 0.04 0.02 -0.04 1.79 1.89 1k5rA2 LYS 21 HG2 0.01 -0.02 -0.18 -0.04 1.46 1.24 1k5rA2 LYS 21 HG3 -0.01 0.15 -0.65 -0.04 1.46 0.91 1k5rA2 LYS 21 HD2 -0.02 -0.07 -0.16 -0.04 1.69 1.39 1k5rA2 LYS 21 HD3 0.02 0.04 -0.04 -0.04 1.68 1.65 1k5rA2 LYS 21 HE2 -0.01 0.00 -0.09 -0.04 2.99 2.85 1k5rA2 LYS 21 HE3 -0.04 0.01 -0.09 -0.04 2.99 2.83 1k5rA2 THR 22 H 0.27 0.31 0.21 -0.55 8.28 8.52 1k5rA2 THR 22 HA 0.04 0.03 0.36 -0.75 4.39 4.07 1k5rA2 THR 22 HB -0.01 -0.04 0.13 -0.04 4.32 4.35 1k5rA2 THR 22 HG23 0.05 0.02 -0.01 -0.04 1.22 1.24 1k5rA2 SER 23 H 0.01 0.09 0.10 -0.55 8.46 8.12 1k5rA2 SER 23 HA 0.03 0.14 0.28 -0.75 4.49 4.19 1k5rA2 SER 23 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 1k5rA2 SER 23 HB3 0.00 0.00 0.12 -0.04 3.93 4.01 1k5rA2 GLY 25 H 0.10 0.04 -0.08 -0.55 8.43 7.94 1k5rA2 GLY 25 HA2 0.07 -0.02 0.06 -0.51 4.01 3.61 1k5rA2 GLY 25 HA3 0.05 -0.03 0.25 -0.51 4.01 3.77 1k5rA2 GLN 26 H 0.11 0.23 0.07 -0.55 8.47 8.34 1k5rA2 GLN 26 HA 0.01 0.09 0.48 -0.75 4.36 4.18 1k5rA2 GLN 26 HB2 0.18 0.24 -0.29 -0.04 2.15 2.24 1k5rA2 GLN 26 HB3 0.42 -0.11 -0.12 -0.04 2.02 2.16 1k5rA2 GLN 26 HG2 -0.16 -0.01 0.00 -0.04 2.40 2.19 1k5rA2 GLN 26 HG3 -0.37 0.11 0.12 -0.04 2.39 2.20 1k5rA2 GLN 26 HE21 0.04 -0.01 0.03 -0.04 6.97 6.99 1k5rA2 GLN 26 HE22 -0.00 -0.01 0.05 -0.04 7.69 7.68 1k5rA2 ARG 27 H -0.14 0.17 0.19 -0.55 8.46 8.13 1k5rA2 ARG 27 HA 0.08 0.27 1.19 -0.75 4.34 5.13 1k5rA2 ARG 27 HB2 -0.20 -0.02 0.07 -0.04 1.90 1.72 1k5rA2 ARG 27 HB3 -0.24 0.08 0.10 -0.04 1.80 1.69 1k5rA2 ARG 27 HG2 -0.08 0.04 -0.10 -0.04 1.67 1.49 1k5rA2 ARG 27 HG3 -0.02 -0.05 -0.38 -0.04 1.67 1.18 1k5rA2 ARG 27 HD2 -0.03 0.02 -0.09 -0.04 3.22 3.08 1k5rA2 ARG 27 HD3 -0.07 -0.05 0.03 -0.04 3.22 3.09 1k5rA2 TYR 28 H -0.24 0.50 0.31 -0.55 8.29 8.31 1k5rA2 TYR 28 HA -0.32 0.18 0.72 -0.75 4.56 4.38 1k5rA2 TYR 28 HB2 0.34 -0.13 -0.02 -0.04 3.06 3.21 1k5rA2 TYR 28 HB3 0.02 0.16 -0.32 -0.04 2.98 2.79 1k5rA2 TYR 28 HD2 0.17 -0.03 -0.20 -0.04 7.15 7.05 1k5rA2 TYR 28 HE2 0.10 0.01 -0.29 -0.04 6.85 6.63 1k5rA2 PHE 29 H 0.45 0.10 0.12 -0.55 8.34 8.45 1k5rA2 PHE 29 HA 0.08 0.13 0.76 -0.75 4.62 4.85 1k5rA2 PHE 29 HB2 0.20 -0.09 0.26 -0.04 3.15 3.47 1k5rA2 PHE 29 HB3 0.29 0.10 0.08 -0.04 3.06 3.50 1k5rA2 PHE 29 HD2 -0.03 -0.03 0.04 -0.04 7.28 7.21 1k5rA2 PHE 29 HE2 -0.11 0.10 -0.07 -0.04 7.38 7.26 1k5rA2 PHE 29 HZ -0.10 0.02 -0.09 -0.04 7.32 7.11 1k5rA2 LEU 30 H -0.23 0.31 -0.01 -0.55 8.37 7.90 1k5rA2 LEU 30 HA 0.28 -0.04 0.18 -0.75 4.35 4.01 1k5rA2 LEU 30 HB2 -0.31 0.06 0.01 -0.04 1.64 1.36 1k5rA2 LEU 30 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.52 1k5rA2 LEU 30 HG 0.38 -0.06 -0.06 -0.04 1.64 1.85 1k5rA2 LEU 30 HD13 0.24 0.03 -0.04 -0.04 0.93 1.12 1k5rA2 LEU 30 HD23 0.14 0.02 -0.14 -0.04 0.89 0.86 1k5rA2 ASN 31 H -0.08 0.32 -0.35 -0.55 8.53 7.86 1k5rA2 ASN 31 HA -2.06 0.08 0.40 -0.75 4.76 2.43 1k5rA2 ASN 31 HB2 -0.70 0.07 0.11 -0.04 2.88 2.32 1k5rA2 ASN 31 HB3 -0.33 -0.05 -0.11 -0.04 2.79 2.25 1k5rA2 ASN 31 HD21 0.30 0.02 -0.01 -0.04 7.03 7.30 1k5rA2 ASN 31 HD22 0.24 0.05 -0.09 -0.04 7.74 7.91 1k5rA2 HIS 32 H -0.19 0.35 -0.63 -0.55 8.41 7.38 1k5rA2 HIS 32 HA -0.14 0.17 0.34 -0.75 4.63 4.25 1k5rA2 HIS 32 HB2 -0.11 -0.07 0.02 -0.04 3.26 3.07 1k5rA2 HIS 32 HB3 -0.13 0.03 -0.01 -0.04 3.20 3.05 1k5rA2 HIS 32 HD2 -0.02 -0.05 -0.01 -0.04 6.97 6.85 1k5rA2 HIS 32 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.68 1k5rA2 ILE 33 H -0.32 0.05 -0.29 -0.55 8.25 7.15 1k5rA2 ILE 33 HA -0.04 0.02 0.35 -0.75 4.18 3.75 1k5rA2 ILE 33 HB -0.17 0.27 0.17 -0.04 1.89 2.12 1k5rA2 ILE 33 HG12 -0.00 -0.03 -0.12 -0.04 1.49 1.30 1k5rA2 ILE 33 HG13 -0.03 0.01 -0.08 -0.04 1.21 1.07 1k5rA2 ILE 33 HG23 -0.57 -0.03 -0.13 -0.04 0.93 0.16 1k5rA2 ILE 33 HD13 0.05 0.00 0.06 -0.04 0.88 0.95 1k5rA2 ASP 34 H -0.26 0.08 -0.30 -0.55 8.40 7.36 1k5rA2 ASP 34 HA -0.07 0.16 0.60 -0.75 4.63 4.57 1k5rA2 ASP 34 HB2 -0.02 0.08 -0.24 -0.04 2.71 2.48 1k5rA2 ASP 34 HB3 -0.02 -0.06 -0.03 -0.04 2.70 2.56 1k5rA2 GLN 35 H -0.20 0.51 0.10 -0.55 8.47 8.33 1k5rA2 GLN 35 HA -0.07 0.03 0.37 -0.75 4.36 3.92 1k5rA2 GLN 35 HB2 -0.09 -0.06 -0.59 -0.04 2.15 1.37 1k5rA2 GLN 35 HB3 -0.08 -0.05 0.14 -0.04 2.02 1.99 1k5rA2 GLN 35 HG2 0.00 -0.09 0.16 -0.04 2.40 2.43 1k5rA2 GLN 35 HG3 0.00 0.21 0.26 -0.04 2.39 2.82 1k5rA2 GLN 35 HE21 0.09 0.07 0.01 -0.04 6.97 7.10 1k5rA2 GLN 35 HE22 0.14 -0.04 0.01 -0.04 7.69 7.77 1k5rA2 THR 36 H -0.03 0.15 0.09 -0.55 8.28 7.95 1k5rA2 THR 36 HA -0.07 0.20 0.73 -0.75 4.39 4.50 1k5rA2 THR 36 HB 0.01 -0.11 0.13 -0.04 4.32 4.30 1k5rA2 THR 36 HG23 -0.05 0.04 -0.30 -0.04 1.22 0.87 1k5rA2 THR 37 H 0.11 0.17 0.07 -0.55 8.28 8.08 1k5rA2 THR 37 HA 0.43 -0.09 0.27 -0.75 4.39 4.24 1k5rA2 THR 37 HB 0.50 -0.03 -0.11 -0.04 4.32 4.63 1k5rA2 THR 37 HG23 0.15 0.01 0.00 -0.04 1.22 1.33 1k5rA2 THR 38 H 0.55 0.17 0.16 -0.55 8.28 8.61 1k5rA2 THR 38 HA 0.30 0.22 0.61 -0.75 4.39 4.76 1k5rA2 THR 38 HB 0.25 -0.32 0.17 -0.04 4.32 4.39 1k5rA2 THR 38 HG23 0.50 0.06 0.09 -0.04 1.22 1.84 1k5rA2 TRP 39 H 0.48 -0.06 0.11 -0.55 7.97 7.94 1k5rA2 TRP 39 HA 0.20 0.02 0.30 -0.75 4.62 4.39 1k5rA2 TRP 39 HB2 0.12 -0.14 -0.44 -0.04 3.23 2.73 1k5rA2 TRP 39 HB3 0.08 0.24 0.01 -0.04 3.23 3.52 1k5rA2 TRP 39 HD1 0.05 0.05 0.16 -0.04 7.22 7.45 1k5rA2 TRP 39 HE1 0.04 0.01 0.01 -0.04 10.20 10.22 1k5rA2 TRP 39 HE3 0.03 -0.13 -0.13 -0.04 7.59 7.33 1k5rA2 TRP 39 HZ2 0.02 0.02 -0.05 -0.04 7.44 7.39 1k5rA2 TRP 39 HZ3 -0.20 -0.08 -0.19 -0.04 7.13 6.62 1k5rA2 TRP 39 HH2 -0.01 -0.05 -0.13 -0.04 7.19 6.96 1k5rA2 GLN 40 H 0.20 -0.26 -0.49 -0.55 8.47 7.37 1k5rA2 GLN 40 HA 0.10 0.11 0.44 -0.75 4.36 4.26 1k5rA2 GLN 40 HB2 0.20 0.19 -0.24 -0.04 2.15 2.26 1k5rA2 GLN 40 HB3 0.15 -0.05 -0.13 -0.04 2.02 1.95 1k5rA2 GLN 40 HG2 0.06 0.04 -0.05 -0.04 2.40 2.40 1k5rA2 GLN 40 HG3 0.09 -0.01 0.04 -0.04 2.39 2.48 1k5rA2 GLN 40 HE21 0.04 0.00 -0.03 -0.04 6.97 6.95 1k5rA2 GLN 40 HE22 0.04 -0.03 -0.03 -0.04 7.69 7.63 1k5rA2 ASP 41 H 0.10 -0.13 0.02 -0.55 8.40 7.84 1k5rA2 ASP 41 HA -0.03 0.08 0.43 -0.75 4.63 4.35 1k5rA2 ASP 41 HB2 0.05 -0.18 0.23 -0.04 2.71 2.77 1k5rA2 ASP 41 HB3 -0.18 0.04 0.07 -0.04 2.70 2.59 1k5rA2 PRO 42 HA -0.35 0.20 0.33 -0.51 4.44 4.10 1k5rA2 PRO 42 HB2 -1.07 -0.08 0.02 -0.04 2.28 1.11 1k5rA2 PRO 42 HB3 -0.87 0.12 0.04 -0.04 2.02 1.27 1k5rA2 PRO 42 HG2 -0.40 -0.03 -0.07 -0.04 2.03 1.49 1k5rA2 PRO 42 HG3 -0.86 0.02 0.08 -0.04 2.03 1.23 1k5rA2 PRO 42 HD2 -0.02 -0.23 0.06 -0.04 3.68 3.44 1k5rA2 PRO 42 HD3 -0.29 0.15 0.17 -0.04 3.65 3.64 1k5rA2 ARG 43 H -0.36 0.14 -0.12 -0.55 8.46 7.56 1k5rA2 ARG 43 HA -0.08 0.10 0.44 -0.75 4.34 4.04 1k5rA2 ARG 43 HB2 -0.10 0.24 -0.42 -0.04 1.90 1.58 1k5rA2 ARG 43 HB3 -0.11 -0.13 0.04 -0.04 1.80 1.57 1k5rA2 ARG 43 HG2 -0.05 -0.03 -0.08 -0.04 1.67 1.48 1k5rA2 ARG 43 HG3 -0.05 -0.04 -0.12 -0.04 1.67 1.43 1k5rA2 ARG 43 HD2 -0.04 0.08 -0.00 -0.04 3.22 3.22 1k5rA2 ARG 43 HD3 -0.04 0.03 -0.06 -0.04 3.22 3.11 1k5rA2 LYS 44 H 0.05 0.24 -0.09 -0.55 8.42 8.06 1k5rA2 LYS 44 HA 0.01 0.16 0.26 -0.75 4.32 3.99 1k5rA2 LYS 44 HB2 -0.01 0.28 -0.18 -0.04 1.87 1.92 1k5rA2 LYS 44 HB3 0.24 -0.09 -0.18 -0.04 1.79 1.71 1k5rA2 LYS 44 HG2 0.09 -0.01 -0.04 -0.04 1.46 1.47 1k5rA2 LYS 44 HG3 0.08 -0.03 0.00 -0.04 1.46 1.48 1k5rA2 LYS 44 HD2 0.01 0.02 0.06 -0.04 1.69 1.74 1k5rA2 LYS 44 HD3 0.01 0.03 -0.04 -0.04 1.68 1.63 1k5rA2 LYS 44 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 1k5rA2 LYS 44 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96