============================================================================= 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 16.362 -5.375 -2.698 -99.200 -91.000 TRP 13 1.040 -6.786 -1.513 -0.416 -99.200 -91.000 TRP6 13 1.020 -5.232 -0.410 1.031 -99.200 -91.000 TYR 23 0.840 1.390 5.251 -2.423 -99.200 -91.000 PHE 24 1.000 0.503 -2.529 -1.868 -99.200 -91.000 HIS 27 0.900 -8.626 4.122 -3.392 -99.200 -91.000 TRP 34 1.040 5.207 4.098 4.140 -99.200 -91.000 TRP6 34 1.020 5.480 4.878 1.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k5rA8 PHE 5 H 0.18 0.10 0.04 -0.55 8.34 8.11 1k5rA8 PHE 5 HA -0.00 0.00 0.08 -0.75 4.62 3.95 1k5rA8 PHE 5 HB2 -0.01 -0.02 0.04 -0.04 3.15 3.12 1k5rA8 PHE 5 HB3 -0.01 -0.03 0.03 -0.04 3.06 3.01 1k5rA8 PHE 5 HD2 -0.01 -0.00 0.03 -0.04 7.28 7.25 1k5rA8 PHE 5 HE2 -0.01 -0.00 0.00 -0.04 7.38 7.33 1k5rA8 PHE 5 HZ -0.02 -0.01 0.00 -0.04 7.32 7.25 1k5rA8 GLU 6 H 0.04 0.15 0.05 -0.55 8.60 8.30 1k5rA8 GLU 6 HA -0.00 0.04 0.56 -0.75 4.29 4.13 1k5rA8 GLU 6 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 1k5rA8 GLU 6 HB3 0.00 -0.04 -0.04 -0.04 1.99 1.87 1k5rA8 GLU 6 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 1k5rA8 GLU 6 HG3 0.04 -0.06 -0.04 -0.04 2.34 2.24 1k5rA8 ILE 7 H -0.05 0.09 0.15 -0.55 8.25 7.89 1k5rA8 ILE 7 HA -0.08 0.13 0.45 -0.75 4.18 3.92 1k5rA8 ILE 7 HB -0.10 0.03 0.06 -0.04 1.89 1.85 1k5rA8 ILE 7 HG12 0.02 0.01 -0.08 -0.04 1.49 1.40 1k5rA8 ILE 7 HG13 -0.04 0.00 0.04 -0.04 1.21 1.17 1k5rA8 ILE 7 HG23 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1k5rA8 ILE 7 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 1k5rA8 PRO 8 HA 0.03 0.12 0.36 -0.51 4.44 4.43 1k5rA8 PRO 8 HB2 0.01 -0.07 0.11 -0.04 2.28 2.29 1k5rA8 PRO 8 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 1k5rA8 PRO 8 HG2 0.00 -0.05 0.07 -0.04 2.03 2.01 1k5rA8 PRO 8 HG3 0.00 0.08 0.06 -0.04 2.03 2.13 1k5rA8 PRO 8 HD2 -0.01 -0.03 -0.18 -0.04 3.68 3.42 1k5rA8 PRO 8 HD3 -0.01 0.07 0.12 -0.04 3.65 3.79 1k5rA8 ASP 9 H 0.00 0.04 -0.01 -0.55 8.40 7.88 1k5rA8 ASP 9 HA 0.00 -0.05 0.29 -0.75 4.63 4.11 1k5rA8 ASP 9 HB2 -0.01 -0.04 -0.62 -0.04 2.71 2.01 1k5rA8 ASP 9 HB3 -0.01 0.18 0.13 -0.04 2.70 2.96 1k5rA8 ASP 10 H 0.00 -0.05 -0.12 -0.55 8.40 7.69 1k5rA8 ASP 10 HA -0.00 -0.05 0.30 -0.75 4.63 4.13 1k5rA8 ASP 10 HB2 -0.00 -0.12 -0.48 -0.04 2.71 2.07 1k5rA8 ASP 10 HB3 -0.01 0.12 0.25 -0.04 2.70 3.02 1k5rA8 VAL 11 H 0.00 0.01 -0.02 -0.55 8.24 7.68 1k5rA8 VAL 11 HA -0.02 0.29 0.85 -0.75 4.13 4.49 1k5rA8 VAL 11 HB 0.02 -0.10 -0.01 -0.04 2.12 1.99 1k5rA8 VAL 11 HG13 -0.02 -0.05 -0.10 -0.04 0.97 0.76 1k5rA8 VAL 11 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.75 1k5rA8 PRO 12 HA -0.06 0.07 0.46 -0.51 4.44 4.40 1k5rA8 PRO 12 HB2 -0.12 0.10 0.00 -0.04 2.28 2.22 1k5rA8 PRO 12 HB3 -0.07 -0.00 0.10 -0.04 2.02 2.00 1k5rA8 PRO 12 HG2 -0.15 -0.02 0.05 -0.04 2.03 1.87 1k5rA8 PRO 12 HG3 -0.08 0.08 0.11 -0.04 2.03 2.09 1k5rA8 PRO 12 HD2 -0.08 0.03 0.19 -0.04 3.68 3.78 1k5rA8 PRO 12 HD3 -0.05 0.24 0.20 -0.04 3.65 4.00 1k5rA8 LEU 13 H -0.20 0.03 -0.10 -0.55 8.37 7.55 1k5rA8 LEU 13 HA -0.59 -0.08 0.31 -0.75 4.35 3.24 1k5rA8 LEU 13 HB2 -0.08 -0.03 -0.66 -0.04 1.64 0.83 1k5rA8 LEU 13 HB3 -0.11 0.14 -0.01 -0.04 1.64 1.62 1k5rA8 LEU 13 HG -0.43 -0.06 0.09 -0.04 1.64 1.20 1k5rA8 LEU 13 HD13 0.22 -0.01 -0.07 -0.04 0.93 1.03 1k5rA8 LEU 13 HD23 0.14 0.02 0.01 -0.04 0.89 1.02 1k5rA8 PRO 14 HA -0.46 0.11 0.49 -0.51 4.44 4.07 1k5rA8 PRO 14 HB2 -2.50 0.09 -0.12 -0.04 2.28 -0.29 1k5rA8 PRO 14 HB3 -1.28 0.01 0.02 -0.04 2.02 0.72 1k5rA8 PRO 14 HG2 -1.09 0.02 -0.01 -0.04 2.03 0.91 1k5rA8 PRO 14 HG3 -1.70 -0.01 0.01 -0.04 2.03 0.29 1k5rA8 PRO 14 HD2 -0.48 0.11 0.19 -0.04 3.68 3.45 1k5rA8 PRO 14 HD3 -1.26 0.04 0.17 -0.04 3.65 2.56 1k5rA8 ALA 15 H -0.12 0.11 0.12 -0.55 8.40 7.97 1k5rA8 ALA 15 HA 0.06 0.10 0.63 -0.75 4.34 4.37 1k5rA8 ALA 15 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1k5rA8 GLY 16 H 0.18 0.16 0.20 -0.55 8.43 8.42 1k5rA8 GLY 16 HA2 0.13 0.02 0.35 -0.51 4.01 4.00 1k5rA8 GLY 16 HA3 0.13 0.11 0.63 -0.51 4.01 4.37 1k5rA8 TRP 17 H 0.38 0.09 0.08 -0.55 7.97 7.97 1k5rA8 TRP 17 HA 0.02 0.15 0.87 -0.75 4.62 4.90 1k5rA8 TRP 17 HB2 0.07 0.15 -0.06 -0.04 3.23 3.35 1k5rA8 TRP 17 HB3 0.18 0.04 0.06 -0.04 3.23 3.47 1k5rA8 TRP 17 HD1 -0.04 0.02 -1.44 -0.04 7.22 5.72 1k5rA8 TRP 17 HE1 -0.06 0.03 -0.14 -0.04 10.20 9.99 1k5rA8 TRP 17 HE3 0.23 0.18 -0.44 -0.04 7.59 7.52 1k5rA8 TRP 17 HZ2 -0.04 0.02 -0.07 -0.04 7.44 7.30 1k5rA8 TRP 17 HZ3 0.12 -0.26 -0.36 -0.04 7.13 6.60 1k5rA8 TRP 17 HH2 -0.01 0.04 -0.11 -0.04 7.19 7.07 1k5rA8 GLU 18 H 0.50 0.42 0.17 -0.55 8.60 9.15 1k5rA8 GLU 18 HA 0.21 0.15 0.83 -0.75 4.29 4.73 1k5rA8 GLU 18 HB2 0.04 -0.03 -0.21 -0.04 2.09 1.85 1k5rA8 GLU 18 HB3 -0.19 -0.05 0.17 -0.04 1.99 1.88 1k5rA8 GLU 18 HG2 -0.10 -0.04 0.03 -0.04 2.34 2.19 1k5rA8 GLU 18 HG3 0.04 0.08 0.07 -0.04 2.34 2.49 1k5rA8 MET 19 H 0.36 0.08 0.03 -0.55 8.47 8.38 1k5rA8 MET 19 HA 0.31 -0.21 0.15 -0.75 4.52 4.01 1k5rA8 MET 19 HB2 -0.20 0.27 0.35 -0.04 2.15 2.53 1k5rA8 MET 19 HB3 0.37 -0.02 0.26 -0.04 2.03 2.61 1k5rA8 MET 19 HG2 0.00 0.00 -0.27 -0.04 2.63 2.33 1k5rA8 MET 19 HG3 0.04 0.00 0.00 -0.04 2.56 2.56 1k5rA8 MET 19 HE3 0.28 0.02 0.02 -0.04 2.10 2.38 1k5rA8 ALA 20 H -0.16 -0.05 0.10 -0.55 8.40 7.74 1k5rA8 ALA 20 HA -0.03 0.17 0.70 -0.75 4.34 4.43 1k5rA8 ALA 20 HB3 0.19 0.02 -0.00 -0.04 1.41 1.58 1k5rA8 LYS 21 H -0.57 -0.01 0.16 -0.55 8.42 7.44 1k5rA8 LYS 21 HA -0.46 -0.16 0.51 -0.75 4.32 3.45 1k5rA8 LYS 21 HB2 -0.16 -0.06 -0.37 -0.04 1.87 1.24 1k5rA8 LYS 21 HB3 -0.12 0.22 0.08 -0.04 1.79 1.93 1k5rA8 LYS 21 HG2 -0.08 0.06 0.15 -0.04 1.46 1.55 1k5rA8 LYS 21 HG3 -0.15 -0.00 0.30 -0.04 1.46 1.56 1k5rA8 LYS 21 HD2 -0.09 0.01 0.02 -0.04 1.69 1.59 1k5rA8 LYS 21 HD3 -0.13 -0.05 -0.01 -0.04 1.68 1.46 1k5rA8 LYS 21 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.86 1k5rA8 LYS 21 HE3 -0.06 0.05 -0.02 -0.04 2.99 2.93 1k5rA8 THR 22 H -0.07 0.25 0.14 -0.55 8.28 8.05 1k5rA8 THR 22 HA 0.19 0.22 0.80 -0.75 4.39 4.85 1k5rA8 THR 22 HB 0.25 -0.02 0.01 -0.04 4.32 4.52 1k5rA8 THR 22 HG23 0.56 -0.05 -0.39 -0.04 1.22 1.29 1k5rA8 SER 23 H 0.12 0.15 0.04 -0.55 8.46 8.23 1k5rA8 SER 23 HA 0.03 0.28 0.73 -0.75 4.49 4.78 1k5rA8 SER 23 HB2 0.06 0.03 -0.03 -0.04 3.95 3.97 1k5rA8 SER 23 HB3 0.06 -0.01 0.11 -0.04 3.93 4.05 1k5rA8 GLY 25 H -0.03 0.04 0.06 -0.55 8.43 7.95 1k5rA8 GLY 25 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.68 1k5rA8 GLY 25 HA3 -0.01 -0.03 0.23 -0.51 4.01 3.70 1k5rA8 GLN 26 H -0.03 0.07 0.04 -0.55 8.47 8.01 1k5rA8 GLN 26 HA -0.13 0.23 0.76 -0.75 4.36 4.46 1k5rA8 GLN 26 HB2 -0.13 -0.04 -0.02 -0.04 2.15 1.92 1k5rA8 GLN 26 HB3 0.03 -0.03 -0.09 -0.04 2.02 1.88 1k5rA8 GLN 26 HG2 -1.08 0.01 -0.01 -0.04 2.40 1.28 1k5rA8 GLN 26 HG3 -0.84 -0.07 0.12 -0.04 2.39 1.56 1k5rA8 GLN 26 HE21 -0.48 -0.01 0.06 -0.04 6.97 6.50 1k5rA8 GLN 26 HE22 -0.28 0.03 0.01 -0.04 7.69 7.41 1k5rA8 ARG 27 H 0.15 0.26 0.17 -0.55 8.46 8.48 1k5rA8 ARG 27 HA -0.14 -0.12 0.47 -0.75 4.34 3.80 1k5rA8 ARG 27 HB2 -0.09 0.24 -0.11 -0.04 1.90 1.89 1k5rA8 ARG 27 HB3 -0.07 0.02 -0.14 -0.04 1.80 1.57 1k5rA8 ARG 27 HG2 -0.40 0.13 -0.02 -0.04 1.67 1.34 1k5rA8 ARG 27 HG3 -0.29 -0.10 0.19 -0.04 1.67 1.43 1k5rA8 ARG 27 HD2 -0.13 0.01 -0.01 -0.04 3.22 3.04 1k5rA8 ARG 27 HD3 -0.13 0.01 -0.07 -0.04 3.22 2.98 1k5rA8 TYR 28 H -0.77 0.06 0.19 -0.55 8.29 7.22 1k5rA8 TYR 28 HA -0.05 0.45 0.81 -0.75 4.56 5.02 1k5rA8 TYR 28 HB2 -0.14 -0.30 0.09 -0.04 3.06 2.67 1k5rA8 TYR 28 HB3 -0.37 0.10 -0.27 -0.04 2.98 2.40 1k5rA8 TYR 28 HD2 -0.13 -0.04 -0.42 -0.04 7.15 6.52 1k5rA8 TYR 28 HE2 -0.00 0.07 -0.12 -0.04 6.85 6.75 1k5rA8 PHE 29 H 0.47 0.14 0.22 -0.55 8.34 8.61 1k5rA8 PHE 29 HA 0.33 0.16 1.00 -0.75 4.62 5.35 1k5rA8 PHE 29 HB2 0.23 0.04 0.04 -0.04 3.15 3.43 1k5rA8 PHE 29 HB3 0.35 0.03 0.08 -0.04 3.06 3.48 1k5rA8 PHE 29 HD2 0.07 0.08 0.05 -0.04 7.28 7.45 1k5rA8 PHE 29 HE2 0.01 0.17 0.02 -0.04 7.38 7.55 1k5rA8 PHE 29 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 1k5rA8 LEU 30 H 0.43 -0.14 0.06 -0.55 8.37 8.18 1k5rA8 LEU 30 HA -0.15 -0.08 0.32 -0.75 4.35 3.69 1k5rA8 LEU 30 HB2 0.39 -0.05 -0.76 -0.04 1.64 1.18 1k5rA8 LEU 30 HB3 0.22 0.04 0.06 -0.04 1.64 1.93 1k5rA8 LEU 30 HG -0.49 -0.09 -0.02 -0.04 1.64 1.00 1k5rA8 LEU 30 HD13 0.15 0.08 -0.07 -0.04 0.93 1.05 1k5rA8 LEU 30 HD23 -0.12 -0.00 -0.05 -0.04 0.89 0.68 1k5rA8 ASN 31 H -0.21 0.12 -0.60 -0.55 8.53 7.29 1k5rA8 ASN 31 HA -2.34 0.17 0.43 -0.75 4.76 2.26 1k5rA8 ASN 31 HB2 -0.21 0.03 -0.08 -0.04 2.88 2.57 1k5rA8 ASN 31 HB3 -0.32 0.01 -0.38 -0.04 2.79 2.06 1k5rA8 ASN 31 HD21 0.41 0.06 -0.03 -0.04 7.03 7.43 1k5rA8 ASN 31 HD22 0.30 0.04 -0.02 -0.04 7.74 8.03 1k5rA8 HIS 32 H -0.21 0.26 -0.78 -0.55 8.41 7.13 1k5rA8 HIS 32 HA -0.21 0.13 0.24 -0.75 4.63 4.04 1k5rA8 HIS 32 HB2 -0.14 0.04 -0.02 -0.04 3.26 3.11 1k5rA8 HIS 32 HB3 -0.16 -0.07 -0.00 -0.04 3.20 2.93 1k5rA8 HIS 32 HD2 -0.16 0.20 0.07 -0.04 6.97 7.04 1k5rA8 HIS 32 HE1 -0.07 0.01 -0.17 -0.04 7.75 7.49 1k5rA8 ILE 33 H -1.41 0.01 -0.49 -0.55 8.25 5.81 1k5rA8 ILE 33 HA -0.37 0.01 0.32 -0.75 4.18 3.39 1k5rA8 ILE 33 HB -0.74 0.31 0.19 -0.04 1.89 1.61 1k5rA8 ILE 33 HG12 -0.19 -0.08 -0.14 -0.04 1.49 1.04 1k5rA8 ILE 33 HG13 -0.19 -0.02 -0.02 -0.04 1.21 0.94 1k5rA8 ILE 33 HG23 -0.99 -0.03 -0.06 -0.04 0.93 -0.19 1k5rA8 ILE 33 HD13 -0.07 0.00 0.10 -0.04 0.88 0.87 1k5rA8 ASP 34 H -0.43 -0.00 -0.17 -0.55 8.40 7.25 1k5rA8 ASP 34 HA -0.12 0.19 0.84 -0.75 4.63 4.78 1k5rA8 ASP 34 HB2 -0.10 0.04 -0.18 -0.04 2.71 2.43 1k5rA8 ASP 34 HB3 -0.12 -0.09 0.02 -0.04 2.70 2.47 1k5rA8 GLN 35 H -0.27 -0.04 0.12 -0.55 8.47 7.73 1k5rA8 GLN 35 HA -0.09 0.20 0.86 -0.75 4.36 4.58 1k5rA8 GLN 35 HB2 -0.08 0.02 0.14 -0.04 2.15 2.19 1k5rA8 GLN 35 HB3 -0.04 -0.09 0.19 -0.04 2.02 2.04 1k5rA8 GLN 35 HG2 -0.04 0.12 -0.30 -0.04 2.40 2.14 1k5rA8 GLN 35 HG3 -0.03 -0.04 -0.09 -0.04 2.39 2.19 1k5rA8 GLN 35 HE21 0.02 0.01 -0.05 -0.04 6.97 6.91 1k5rA8 GLN 35 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.66 1k5rA8 THR 36 H -0.09 0.12 0.12 -0.55 8.28 7.89 1k5rA8 THR 36 HA -0.16 0.22 0.73 -0.75 4.39 4.43 1k5rA8 THR 36 HB -0.14 -0.08 0.11 -0.04 4.32 4.18 1k5rA8 THR 36 HG23 -0.08 0.00 -0.21 -0.04 1.22 0.89 1k5rA8 THR 37 H -0.24 0.19 0.10 -0.55 8.28 7.78 1k5rA8 THR 37 HA -0.19 -0.27 0.45 -0.75 4.39 3.63 1k5rA8 THR 37 HB -0.89 -0.03 0.03 -0.04 4.32 3.39 1k5rA8 THR 37 HG23 -0.57 0.02 0.07 -0.04 1.22 0.71 1k5rA8 THR 38 H 0.05 -0.10 0.15 -0.55 8.28 7.84 1k5rA8 THR 38 HA -0.13 0.15 0.77 -0.75 4.39 4.43 1k5rA8 THR 38 HB 0.15 0.14 -0.13 -0.04 4.32 4.44 1k5rA8 THR 38 HG23 0.49 -0.03 -0.01 -0.04 1.22 1.62 1k5rA8 TRP 39 H -0.21 0.16 0.07 -0.55 7.97 7.44 1k5rA8 TRP 39 HA 0.15 0.07 0.46 -0.75 4.62 4.55 1k5rA8 TRP 39 HB2 0.08 -0.06 0.24 -0.04 3.23 3.45 1k5rA8 TRP 39 HB3 0.07 0.06 0.11 -0.04 3.23 3.43 1k5rA8 TRP 39 HD1 0.05 0.04 0.06 -0.04 7.22 7.33 1k5rA8 TRP 39 HE1 0.04 0.03 -0.01 -0.04 10.20 10.23 1k5rA8 TRP 39 HE3 0.11 0.35 0.06 -0.04 7.59 8.07 1k5rA8 TRP 39 HZ2 0.07 0.04 -0.05 -0.04 7.44 7.46 1k5rA8 TRP 39 HZ3 0.15 -0.15 -0.30 -0.04 7.13 6.78 1k5rA8 TRP 39 HH2 0.16 -0.01 -0.12 -0.04 7.19 7.18 1k5rA8 GLN 40 H 0.35 0.06 0.05 -0.55 8.47 8.39 1k5rA8 GLN 40 HA 0.21 0.41 0.78 -0.75 4.36 5.01 1k5rA8 GLN 40 HB2 0.09 0.06 -0.06 -0.04 2.15 2.19 1k5rA8 GLN 40 HB3 0.15 -0.03 -0.01 -0.04 2.02 2.08 1k5rA8 GLN 40 HG2 0.19 -0.09 0.10 -0.04 2.40 2.56 1k5rA8 GLN 40 HG3 0.11 0.05 -0.07 -0.04 2.39 2.45 1k5rA8 GLN 40 HE21 0.09 -0.04 0.01 -0.04 6.97 6.99 1k5rA8 GLN 40 HE22 0.05 0.03 -0.01 -0.04 7.69 7.72 1k5rA8 ASP 41 H 0.02 0.01 -0.06 -0.55 8.40 7.82 1k5rA8 ASP 41 HA -0.01 0.07 0.36 -0.75 4.63 4.29 1k5rA8 ASP 41 HB2 0.01 -0.03 -0.71 -0.04 2.71 1.94 1k5rA8 ASP 41 HB3 -0.19 -0.01 -0.09 -0.04 2.70 2.38 1k5rA8 PRO 42 HA -0.28 0.16 0.41 -0.51 4.44 4.22 1k5rA8 PRO 42 HB2 -0.52 -0.03 -0.07 -0.04 2.28 1.62 1k5rA8 PRO 42 HB3 -0.66 0.05 -0.05 -0.04 2.02 1.31 1k5rA8 PRO 42 HG2 -0.81 -0.02 0.11 -0.04 2.03 1.27 1k5rA8 PRO 42 HG3 -1.44 0.06 0.06 -0.04 2.03 0.68 1k5rA8 PRO 42 HD2 -0.13 0.07 0.15 -0.04 3.68 3.74 1k5rA8 PRO 42 HD3 -0.42 0.15 0.04 -0.04 3.65 3.38 1k5rA8 ARG 43 H -0.14 -0.02 -0.12 -0.55 8.46 7.63 1k5rA8 ARG 43 HA -0.06 0.14 0.40 -0.75 4.34 4.06 1k5rA8 ARG 43 HB2 -0.11 0.24 -0.06 -0.04 1.90 1.93 1k5rA8 ARG 43 HB3 -0.09 -0.14 -0.06 -0.04 1.80 1.46 1k5rA8 ARG 43 HG2 -0.02 0.01 -0.21 -0.04 1.67 1.41 1k5rA8 ARG 43 HG3 -0.04 -0.01 0.06 -0.04 1.67 1.65 1k5rA8 ARG 43 HD2 -0.05 -0.01 0.10 -0.04 3.22 3.21 1k5rA8 ARG 43 HD3 -0.04 -0.02 0.07 -0.04 3.22 3.18 1k5rA8 LYS 44 H 0.03 0.12 0.07 -0.55 8.42 8.09 1k5rA8 LYS 44 HA 0.04 0.29 0.73 -0.75 4.32 4.63 1k5rA8 LYS 44 HB2 0.10 0.01 0.04 -0.04 1.87 1.98 1k5rA8 LYS 44 HB3 0.13 0.01 0.07 -0.04 1.79 1.95 1k5rA8 LYS 44 HG2 -0.00 0.06 -0.06 -0.04 1.46 1.42 1k5rA8 LYS 44 HG3 -0.00 0.12 0.02 -0.04 1.46 1.56 1k5rA8 LYS 44 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.62 1k5rA8 LYS 44 HD3 0.00 -0.02 0.06 -0.04 1.68 1.67 1k5rA8 LYS 44 HE2 -0.07 0.02 -0.01 -0.04 2.99 2.89 1k5rA8 LYS 44 HE3 -0.12 0.05 -0.03 -0.04 2.99 2.85