============================================================================= 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 7.052 -20.468 -1.063 -99.200 -91.000 TRP 13 1.040 -6.589 -0.716 0.111 -99.200 -91.000 TRP6 13 1.020 -5.076 0.492 1.521 -99.200 -91.000 TYR 23 0.840 1.564 5.565 -2.046 -99.200 -91.000 PHE 24 1.000 0.683 -2.188 -1.646 -99.200 -91.000 HIS 27 0.900 -13.177 7.476 -1.110 -99.200 -91.000 TRP 34 1.040 6.768 3.566 4.304 -99.200 -91.000 TRP6 34 1.020 5.891 5.089 2.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k5rA7 PHE 5 H -0.10 -0.01 0.06 -0.55 8.34 7.74 1k5rA7 PHE 5 HA -0.01 -0.08 0.16 -0.75 4.62 3.94 1k5rA7 PHE 5 HB2 -0.01 -0.01 0.02 -0.04 3.15 3.11 1k5rA7 PHE 5 HB3 -0.01 -0.02 -0.06 -0.04 3.06 2.93 1k5rA7 PHE 5 HD2 -0.01 -0.07 0.05 -0.04 7.28 7.22 1k5rA7 PHE 5 HE2 -0.01 -0.00 0.01 -0.04 7.38 7.34 1k5rA7 PHE 5 HZ -0.00 -0.00 0.01 -0.04 7.32 7.28 1k5rA7 GLU 6 H 0.38 -0.00 0.05 -0.55 8.60 8.49 1k5rA7 GLU 6 HA 0.08 -0.04 0.34 -0.75 4.29 3.92 1k5rA7 GLU 6 HB2 0.08 -0.05 -0.61 -0.04 2.09 1.47 1k5rA7 GLU 6 HB3 0.03 0.20 0.05 -0.04 1.99 2.23 1k5rA7 GLU 6 HG2 0.01 -0.03 0.09 -0.04 2.34 2.36 1k5rA7 GLU 6 HG3 0.03 -0.03 0.10 -0.04 2.34 2.40 1k5rA7 ILE 7 H 0.01 -0.03 0.14 -0.55 8.25 7.82 1k5rA7 ILE 7 HA 0.00 0.08 0.41 -0.75 4.18 3.92 1k5rA7 ILE 7 HB -0.01 -0.17 0.09 -0.04 1.89 1.76 1k5rA7 ILE 7 HG12 -0.05 0.10 -0.40 -0.04 1.49 1.10 1k5rA7 ILE 7 HG13 -0.02 0.01 -0.07 -0.04 1.21 1.09 1k5rA7 ILE 7 HG23 -0.05 -0.01 0.04 -0.04 0.93 0.88 1k5rA7 ILE 7 HD13 -0.07 -0.08 -0.43 -0.04 0.88 0.26 1k5rA7 PRO 8 HA -0.02 0.21 0.46 -0.51 4.44 4.58 1k5rA7 PRO 8 HB2 -0.02 -0.10 0.18 -0.04 2.28 2.30 1k5rA7 PRO 8 HB3 -0.02 0.09 0.09 -0.04 2.02 2.14 1k5rA7 PRO 8 HG2 -0.02 -0.05 0.16 -0.04 2.03 2.08 1k5rA7 PRO 8 HG3 -0.01 0.06 0.10 -0.04 2.03 2.13 1k5rA7 PRO 8 HD2 -0.02 0.14 0.10 -0.04 3.68 3.87 1k5rA7 PRO 8 HD3 -0.01 0.17 0.20 -0.04 3.65 3.97 1k5rA7 ASP 9 H -0.03 0.11 0.10 -0.55 8.40 8.04 1k5rA7 ASP 9 HA -0.03 -0.03 0.30 -0.75 4.63 4.12 1k5rA7 ASP 9 HB2 -0.06 0.15 -0.06 -0.04 2.71 2.71 1k5rA7 ASP 9 HB3 -0.09 0.22 -0.38 -0.04 2.70 2.40 1k5rA7 ASP 10 H -0.03 -0.07 -0.76 -0.55 8.40 6.99 1k5rA7 ASP 10 HA -0.03 -0.06 0.30 -0.75 4.63 4.08 1k5rA7 ASP 10 HB2 -0.03 -0.12 -0.42 -0.04 2.71 2.09 1k5rA7 ASP 10 HB3 -0.05 0.13 0.28 -0.04 2.70 3.02 1k5rA7 VAL 11 H -0.08 0.83 -0.00 -0.55 8.24 8.43 1k5rA7 VAL 11 HA -0.07 0.13 0.86 -0.75 4.13 4.30 1k5rA7 VAL 11 HB -0.12 -0.02 0.06 -0.04 2.12 2.01 1k5rA7 VAL 11 HG13 -0.11 0.01 -0.12 -0.04 0.97 0.71 1k5rA7 VAL 11 HG23 -0.05 0.00 -0.18 -0.04 0.95 0.68 1k5rA7 PRO 12 HA -0.12 0.03 0.35 -0.51 4.44 4.19 1k5rA7 PRO 12 HB2 -0.07 -0.12 0.20 -0.04 2.28 2.24 1k5rA7 PRO 12 HB3 -0.05 0.05 0.14 -0.04 2.02 2.12 1k5rA7 PRO 12 HG2 -0.07 0.08 -0.02 -0.04 2.03 1.98 1k5rA7 PRO 12 HG3 -0.04 0.02 0.07 -0.04 2.03 2.03 1k5rA7 PRO 12 HD2 -0.07 0.06 0.16 -0.04 3.68 3.79 1k5rA7 PRO 12 HD3 -0.05 0.20 0.14 -0.04 3.65 3.90 1k5rA7 LEU 13 H -0.13 0.02 0.11 -0.55 8.37 7.82 1k5rA7 LEU 13 HA -0.50 0.01 0.25 -0.75 4.35 3.35 1k5rA7 LEU 13 HB2 -0.05 -0.09 0.15 -0.04 1.64 1.61 1k5rA7 LEU 13 HB3 -0.04 0.03 -0.02 -0.04 1.64 1.57 1k5rA7 LEU 13 HG -0.04 0.02 -0.02 -0.04 1.64 1.56 1k5rA7 LEU 13 HD13 0.21 -0.01 0.02 -0.04 0.93 1.10 1k5rA7 LEU 13 HD23 0.19 0.04 -0.01 -0.04 0.89 1.06 1k5rA7 PRO 14 HA -0.38 0.12 0.39 -0.51 4.44 4.06 1k5rA7 PRO 14 HB2 -2.23 0.04 -0.14 -0.04 2.28 -0.10 1k5rA7 PRO 14 HB3 -1.13 0.07 0.04 -0.04 2.02 0.95 1k5rA7 PRO 14 HG2 -0.81 -0.04 -0.01 -0.04 2.03 1.13 1k5rA7 PRO 14 HG3 -1.69 -0.00 -0.00 -0.04 2.03 0.29 1k5rA7 PRO 14 HD2 -0.55 0.03 0.16 -0.04 3.68 3.28 1k5rA7 PRO 14 HD3 -0.85 0.17 0.12 -0.04 3.65 3.05 1k5rA7 ALA 15 H -0.07 0.14 0.11 -0.55 8.40 8.04 1k5rA7 ALA 15 HA 0.10 0.07 0.58 -0.75 4.34 4.33 1k5rA7 ALA 15 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1k5rA7 GLY 16 H 0.19 0.16 0.19 -0.55 8.43 8.43 1k5rA7 GLY 16 HA2 0.14 0.02 0.34 -0.51 4.01 4.00 1k5rA7 GLY 16 HA3 0.19 0.10 0.64 -0.51 4.01 4.43 1k5rA7 TRP 17 H 0.37 0.14 0.04 -0.55 7.97 7.98 1k5rA7 TRP 17 HA 0.08 0.13 1.09 -0.75 4.62 5.17 1k5rA7 TRP 17 HB2 0.10 0.18 -0.01 -0.04 3.23 3.47 1k5rA7 TRP 17 HB3 0.17 -0.12 0.00 -0.04 3.23 3.24 1k5rA7 TRP 17 HD1 0.05 0.05 -1.36 -0.04 7.22 5.92 1k5rA7 TRP 17 HE1 0.04 0.02 -0.17 -0.04 10.20 10.05 1k5rA7 TRP 17 HE3 0.26 -0.21 -0.40 -0.04 7.59 7.20 1k5rA7 TRP 17 HZ2 0.04 0.01 -0.16 -0.04 7.44 7.29 1k5rA7 TRP 17 HZ3 0.24 -0.06 -0.13 -0.04 7.13 7.14 1k5rA7 TRP 17 HH2 0.09 -0.03 -0.32 -0.04 7.19 6.89 1k5rA7 GLU 18 H 0.03 0.27 0.08 -0.55 8.60 8.43 1k5rA7 GLU 18 HA 0.07 0.17 0.76 -0.75 4.29 4.54 1k5rA7 GLU 18 HB2 0.02 -0.05 0.01 -0.04 2.09 2.02 1k5rA7 GLU 18 HB3 -0.00 -0.04 0.12 -0.04 1.99 2.03 1k5rA7 GLU 18 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.28 1k5rA7 GLU 18 HG3 -0.00 0.12 -0.04 -0.04 2.34 2.38 1k5rA7 MET 19 H 0.13 0.31 -0.11 -0.55 8.47 8.25 1k5rA7 MET 19 HA -0.21 -0.17 0.56 -0.75 4.52 3.94 1k5rA7 MET 19 HB2 -0.76 0.27 0.20 -0.04 2.15 1.82 1k5rA7 MET 19 HB3 -0.06 -0.02 0.21 -0.04 2.03 2.12 1k5rA7 MET 19 HG2 -0.29 0.01 -0.10 -0.04 2.63 2.21 1k5rA7 MET 19 HG3 -0.31 0.02 0.02 -0.04 2.56 2.24 1k5rA7 MET 19 HE3 0.13 0.04 0.11 -0.04 2.10 2.34 1k5rA7 ALA 20 H -0.67 0.06 0.24 -0.55 8.40 7.49 1k5rA7 ALA 20 HA -0.14 0.16 0.84 -0.75 4.34 4.45 1k5rA7 ALA 20 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.43 1k5rA7 LYS 21 H -0.87 0.07 0.13 -0.55 8.42 7.18 1k5rA7 LYS 21 HA -0.18 -0.31 0.52 -0.75 4.32 3.59 1k5rA7 LYS 21 HB2 -0.19 -0.03 -0.37 -0.04 1.87 1.25 1k5rA7 LYS 21 HB3 -0.07 0.25 0.10 -0.04 1.79 2.04 1k5rA7 LYS 21 HG2 -0.07 -0.15 0.12 -0.04 1.46 1.32 1k5rA7 LYS 21 HG3 -0.15 -0.07 0.10 -0.04 1.46 1.30 1k5rA7 LYS 21 HD2 -0.05 0.13 0.02 -0.04 1.69 1.75 1k5rA7 LYS 21 HD3 -0.06 -0.09 0.04 -0.04 1.68 1.53 1k5rA7 LYS 21 HE2 -0.07 -0.03 -0.00 -0.04 2.99 2.85 1k5rA7 LYS 21 HE3 -0.12 -0.01 -0.04 -0.04 2.99 2.78 1k5rA7 THR 22 H 0.09 -0.01 -0.06 -0.55 8.28 7.75 1k5rA7 THR 22 HA 0.21 0.17 0.57 -0.75 4.39 4.60 1k5rA7 THR 22 HB 0.10 -0.07 0.08 -0.04 4.32 4.39 1k5rA7 THR 22 HG23 0.19 0.12 -0.07 -0.04 1.22 1.41 1k5rA7 SER 23 H 0.07 0.10 0.04 -0.55 8.46 8.12 1k5rA7 SER 23 HA 0.03 0.12 0.19 -0.75 4.49 4.08 1k5rA7 SER 23 HB2 0.02 0.04 0.09 -0.04 3.95 4.06 1k5rA7 SER 23 HB3 0.04 0.01 0.12 -0.04 3.93 4.05 1k5rA7 GLY 25 H -0.05 0.14 0.04 -0.55 8.43 8.02 1k5rA7 GLY 25 HA2 -0.05 -0.02 0.25 -0.51 4.01 3.68 1k5rA7 GLY 25 HA3 -0.04 0.01 0.24 -0.51 4.01 3.71 1k5rA7 GLN 26 H -0.09 0.20 -0.22 -0.55 8.47 7.82 1k5rA7 GLN 26 HA -0.41 0.26 0.84 -0.75 4.36 4.30 1k5rA7 GLN 26 HB2 -0.08 -0.02 -0.10 -0.04 2.15 1.91 1k5rA7 GLN 26 HB3 -0.22 -0.05 0.12 -0.04 2.02 1.83 1k5rA7 GLN 26 HG2 0.23 -0.02 -0.01 -0.04 2.40 2.55 1k5rA7 GLN 26 HG3 -1.40 0.03 0.04 -0.04 2.39 1.02 1k5rA7 GLN 26 HE21 -0.54 -0.01 0.08 -0.04 6.97 6.46 1k5rA7 GLN 26 HE22 -0.14 -0.01 0.02 -0.04 7.69 7.52 1k5rA7 ARG 27 H -0.18 0.12 -0.18 -0.55 8.46 7.67 1k5rA7 ARG 27 HA -0.12 -0.17 0.48 -0.75 4.34 3.79 1k5rA7 ARG 27 HB2 -0.14 -0.01 0.12 -0.04 1.90 1.84 1k5rA7 ARG 27 HB3 -0.16 0.05 0.08 -0.04 1.80 1.73 1k5rA7 ARG 27 HG2 -0.36 0.06 -0.15 -0.04 1.67 1.17 1k5rA7 ARG 27 HG3 -0.37 -0.10 0.10 -0.04 1.67 1.26 1k5rA7 ARG 27 HD2 -0.22 0.04 -0.03 -0.04 3.22 2.97 1k5rA7 ARG 27 HD3 -0.13 -0.03 0.01 -0.04 3.22 3.03 1k5rA7 TYR 28 H -0.35 0.03 0.32 -0.55 8.29 7.74 1k5rA7 TYR 28 HA 0.02 0.06 0.82 -0.75 4.56 4.70 1k5rA7 TYR 28 HB2 0.44 0.30 0.20 -0.04 3.06 3.96 1k5rA7 TYR 28 HB3 0.01 0.14 -0.17 -0.04 2.98 2.91 1k5rA7 TYR 28 HD2 0.14 0.14 -0.15 -0.04 7.15 7.24 1k5rA7 TYR 28 HE2 0.08 0.16 -0.42 -0.04 6.85 6.63 1k5rA7 PHE 29 H 0.68 0.19 0.24 -0.55 8.34 8.90 1k5rA7 PHE 29 HA 0.11 0.07 0.89 -0.75 4.62 4.94 1k5rA7 PHE 29 HB2 0.22 -0.09 0.18 -0.04 3.15 3.42 1k5rA7 PHE 29 HB3 0.41 0.07 0.07 -0.04 3.06 3.57 1k5rA7 PHE 29 HD2 0.08 -0.07 0.03 -0.04 7.28 7.27 1k5rA7 PHE 29 HE2 -0.02 -0.04 -0.06 -0.04 7.38 7.22 1k5rA7 PHE 29 HZ -0.04 0.33 0.11 -0.04 7.32 7.69 1k5rA7 LEU 30 H 0.33 0.12 -0.02 -0.55 8.37 8.25 1k5rA7 LEU 30 HA 0.16 0.31 0.90 -0.75 4.35 4.96 1k5rA7 LEU 30 HB2 0.21 -0.03 -0.19 -0.04 1.64 1.59 1k5rA7 LEU 30 HB3 0.01 0.26 -0.22 -0.04 1.64 1.66 1k5rA7 LEU 30 HG -0.02 -0.08 0.04 -0.04 1.64 1.54 1k5rA7 LEU 30 HD13 0.24 0.01 -0.03 -0.04 0.93 1.12 1k5rA7 LEU 30 HD23 0.03 0.05 -0.05 -0.04 0.89 0.88 1k5rA7 ASN 31 H -0.34 0.32 0.22 -0.55 8.53 8.18 1k5rA7 ASN 31 HA -0.33 0.03 0.63 -0.75 4.76 4.33 1k5rA7 ASN 31 HB2 -1.09 0.07 0.22 -0.04 2.88 2.04 1k5rA7 ASN 31 HB3 -2.16 0.16 -0.21 -0.04 2.79 0.53 1k5rA7 ASN 31 HD21 -0.66 0.05 -0.11 -0.04 7.03 6.27 1k5rA7 ASN 31 HD22 -0.49 0.09 -0.19 -0.04 7.74 7.11 1k5rA7 HIS 32 H -0.15 0.19 0.28 -0.55 8.41 8.18 1k5rA7 HIS 32 HA -0.14 0.23 0.92 -0.75 4.63 4.89 1k5rA7 HIS 32 HB2 -0.09 0.03 0.02 -0.04 3.26 3.18 1k5rA7 HIS 32 HB3 -0.09 -0.01 0.14 -0.04 3.20 3.21 1k5rA7 HIS 32 HD2 -0.04 -0.00 -0.14 -0.04 6.97 6.75 1k5rA7 HIS 32 HE1 -0.03 0.01 0.00 -0.04 7.75 7.69 1k5rA7 ILE 33 H -0.10 0.03 0.22 -0.55 8.25 7.86 1k5rA7 ILE 33 HA -0.05 0.08 0.39 -0.75 4.18 3.84 1k5rA7 ILE 33 HB 0.05 0.07 0.03 -0.04 1.89 1.99 1k5rA7 ILE 33 HG12 -0.04 0.21 0.24 -0.04 1.49 1.85 1k5rA7 ILE 33 HG13 -0.26 -0.41 0.12 -0.04 1.21 0.62 1k5rA7 ILE 33 HG23 0.05 0.00 0.13 -0.04 0.93 1.07 1k5rA7 ILE 33 HD13 0.37 0.06 -0.04 -0.04 0.88 1.23 1k5rA7 ASP 34 H -0.23 -0.13 -0.41 -0.55 8.40 7.08 1k5rA7 ASP 34 HA -0.04 0.24 0.80 -0.75 4.63 4.88 1k5rA7 ASP 34 HB2 0.14 -0.07 -0.12 -0.04 2.71 2.62 1k5rA7 ASP 34 HB3 0.11 0.00 -0.21 -0.04 2.70 2.55 1k5rA7 GLN 35 H -0.28 -0.22 -0.47 -0.55 8.47 6.96 1k5rA7 GLN 35 HA -0.17 0.18 0.42 -0.75 4.36 4.03 1k5rA7 GLN 35 HB2 -0.13 0.13 -0.61 -0.04 2.15 1.50 1k5rA7 GLN 35 HB3 -0.08 -0.04 0.25 -0.04 2.02 2.10 1k5rA7 GLN 35 HG2 -0.13 -0.02 0.16 -0.04 2.40 2.37 1k5rA7 GLN 35 HG3 -0.34 0.15 -0.01 -0.04 2.39 2.15 1k5rA7 GLN 35 HE21 -0.09 0.05 -0.02 -0.04 6.97 6.87 1k5rA7 GLN 35 HE22 -0.05 -0.04 0.01 -0.04 7.69 7.57 1k5rA7 THR 36 H -0.32 0.09 -0.01 -0.55 8.28 7.50 1k5rA7 THR 36 HA 0.03 0.13 0.61 -0.75 4.39 4.41 1k5rA7 THR 36 HB 0.22 -0.01 -0.11 -0.04 4.32 4.38 1k5rA7 THR 36 HG23 0.04 0.10 -0.14 -0.04 1.22 1.18 1k5rA7 THR 37 H 0.15 0.20 0.13 -0.55 8.28 8.22 1k5rA7 THR 37 HA 0.59 0.43 1.12 -0.75 4.39 5.78 1k5rA7 THR 37 HB 0.43 0.04 0.06 -0.04 4.32 4.80 1k5rA7 THR 37 HG23 0.14 -0.01 -0.14 -0.04 1.22 1.17 1k5rA7 THR 38 H 0.73 0.18 0.24 -0.55 8.28 8.89 1k5rA7 THR 38 HA 0.31 0.18 0.65 -0.75 4.39 4.76 1k5rA7 THR 38 HB 0.13 0.01 0.11 -0.04 4.32 4.52 1k5rA7 THR 38 HG23 0.03 0.04 -0.07 -0.04 1.22 1.18 1k5rA7 TRP 39 H 0.40 0.18 0.11 -0.55 7.97 8.11 1k5rA7 TRP 39 HA 0.17 0.24 0.91 -0.75 4.62 5.19 1k5rA7 TRP 39 HB2 0.08 -0.02 0.07 -0.04 3.23 3.32 1k5rA7 TRP 39 HB3 0.07 0.02 0.21 -0.04 3.23 3.49 1k5rA7 TRP 39 HD1 0.04 -0.01 -0.00 -0.04 7.22 7.20 1k5rA7 TRP 39 HE1 0.02 -0.02 -0.02 -0.04 10.20 10.15 1k5rA7 TRP 39 HE3 0.13 0.20 -0.15 -0.04 7.59 7.73 1k5rA7 TRP 39 HZ2 0.00 -0.04 -0.02 -0.04 7.44 7.35 1k5rA7 TRP 39 HZ3 -0.20 -0.05 -0.06 -0.04 7.13 6.77 1k5rA7 TRP 39 HH2 -0.08 -0.06 -0.02 -0.04 7.19 6.99 1k5rA7 GLN 40 H 0.18 0.28 0.06 -0.55 8.47 8.44 1k5rA7 GLN 40 HA 0.19 0.08 0.21 -0.75 4.36 4.09 1k5rA7 GLN 40 HB2 -0.06 0.16 -0.26 -0.04 2.15 1.94 1k5rA7 GLN 40 HB3 -0.02 -0.05 0.12 -0.04 2.02 2.03 1k5rA7 GLN 40 HG2 -0.18 -0.06 -0.02 -0.04 2.40 2.10 1k5rA7 GLN 40 HG3 -0.20 0.31 0.04 -0.04 2.39 2.50 1k5rA7 GLN 40 HE21 -0.97 0.26 -0.03 -0.04 6.97 6.18 1k5rA7 GLN 40 HE22 -3.03 -0.03 -0.07 -0.04 7.69 4.52 1k5rA7 ASP 41 H 0.16 -0.16 -0.67 -0.55 8.40 7.19 1k5rA7 ASP 41 HA 0.02 0.10 0.52 -0.75 4.63 4.52 1k5rA7 ASP 41 HB2 0.09 -0.22 0.02 -0.04 2.71 2.56 1k5rA7 ASP 41 HB3 -0.07 0.06 -0.04 -0.04 2.70 2.61 1k5rA7 PRO 42 HA -0.27 0.28 0.46 -0.51 4.44 4.39 1k5rA7 PRO 42 HB2 -0.88 -0.07 -0.21 -0.04 2.28 1.08 1k5rA7 PRO 42 HB3 -0.50 0.25 -0.08 -0.04 2.02 1.65 1k5rA7 PRO 42 HG2 -1.92 -0.03 0.00 -0.04 2.03 0.04 1k5rA7 PRO 42 HG3 -0.61 0.03 0.01 -0.04 2.03 1.42 1k5rA7 PRO 42 HD2 -0.24 0.05 -0.02 -0.04 3.68 3.43 1k5rA7 PRO 42 HD3 -0.11 -0.05 0.08 -0.04 3.65 3.53 1k5rA7 ARG 43 H -0.19 0.13 -0.06 -0.55 8.46 7.79 1k5rA7 ARG 43 HA -0.02 -0.05 0.36 -0.75 4.34 3.86 1k5rA7 ARG 43 HB2 -0.07 -0.12 0.02 -0.04 1.90 1.68 1k5rA7 ARG 43 HB3 0.08 0.15 -0.17 -0.04 1.80 1.82 1k5rA7 ARG 43 HG2 0.19 -0.00 0.00 -0.04 1.67 1.82 1k5rA7 ARG 43 HG3 0.17 0.01 -0.14 -0.04 1.67 1.67 1k5rA7 ARG 43 HD2 0.03 0.03 -0.01 -0.04 3.22 3.23 1k5rA7 ARG 43 HD3 0.01 -0.07 0.07 -0.04 3.22 3.20 1k5rA7 LYS 44 H 0.01 0.05 -0.09 -0.55 8.42 7.84 1k5rA7 LYS 44 HA 0.07 0.26 0.41 -0.75 4.32 4.31 1k5rA7 LYS 44 HB2 0.01 -0.08 -0.02 -0.04 1.87 1.74 1k5rA7 LYS 44 HB3 0.02 -0.01 0.01 -0.04 1.79 1.76 1k5rA7 LYS 44 HG2 0.02 0.00 -0.04 -0.04 1.46 1.40 1k5rA7 LYS 44 HG3 0.02 0.16 -0.31 -0.04 1.46 1.28 1k5rA7 LYS 44 HD2 0.00 -0.06 -0.04 -0.04 1.69 1.55 1k5rA7 LYS 44 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 1k5rA7 LYS 44 HE2 0.01 0.25 0.05 -0.04 2.99 3.26 1k5rA7 LYS 44 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94