============================================================================= 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 2.777 -9.014 -12.741 -99.200 -91.000 TRP 13 1.040 -6.350 -1.354 0.116 -99.200 -91.000 TRP6 13 1.020 -4.657 -0.359 1.484 -99.200 -91.000 TYR 23 0.840 1.262 5.335 -1.947 -99.200 -91.000 PHE 24 1.000 0.943 -2.693 -1.819 -99.200 -91.000 HIS 27 0.900 -12.608 7.051 -2.577 -99.200 -91.000 TRP 34 1.040 5.768 2.772 4.082 -99.200 -91.000 TRP6 34 1.020 5.532 4.221 2.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k5rA3 PHE 5 H -0.04 0.11 0.08 -0.55 8.34 7.94 1k5rA3 PHE 5 HA 0.00 0.01 0.11 -0.75 4.62 3.99 1k5rA3 PHE 5 HB2 0.02 -0.03 0.03 -0.04 3.15 3.12 1k5rA3 PHE 5 HB3 0.01 -0.02 0.12 -0.04 3.06 3.13 1k5rA3 PHE 5 HD2 0.01 0.01 0.00 -0.04 7.28 7.26 1k5rA3 PHE 5 HE2 0.01 0.00 -0.00 -0.04 7.38 7.35 1k5rA3 PHE 5 HZ 0.01 -0.00 0.00 -0.04 7.32 7.28 1k5rA3 GLU 6 H 0.00 0.06 0.07 -0.55 8.60 8.19 1k5rA3 GLU 6 HA 0.01 -0.12 0.41 -0.75 4.29 3.84 1k5rA3 GLU 6 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.10 1k5rA3 GLU 6 HB3 -0.02 0.10 -0.03 -0.04 1.99 1.99 1k5rA3 GLU 6 HG2 -0.02 0.01 0.08 -0.04 2.34 2.37 1k5rA3 GLU 6 HG3 -0.00 -0.05 0.10 -0.04 2.34 2.35 1k5rA3 ILE 7 H -0.01 0.03 0.13 -0.55 8.25 7.84 1k5rA3 ILE 7 HA 0.03 0.16 0.61 -0.75 4.18 4.22 1k5rA3 ILE 7 HB -0.02 0.14 0.09 -0.04 1.89 2.05 1k5rA3 ILE 7 HG12 0.06 0.02 0.00 -0.04 1.49 1.53 1k5rA3 ILE 7 HG13 0.04 -0.00 0.05 -0.04 1.21 1.26 1k5rA3 ILE 7 HG23 0.00 -0.04 -0.06 -0.04 0.93 0.79 1k5rA3 ILE 7 HD13 0.03 -0.02 0.03 -0.04 0.88 0.88 1k5rA3 PRO 8 HA -0.02 0.15 0.33 -0.51 4.44 4.40 1k5rA3 PRO 8 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.23 1k5rA3 PRO 8 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 1k5rA3 PRO 8 HG2 0.00 0.02 0.03 -0.04 2.03 2.03 1k5rA3 PRO 8 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1k5rA3 PRO 8 HD2 0.02 0.04 0.22 -0.04 3.68 3.92 1k5rA3 PRO 8 HD3 0.01 0.32 0.23 -0.04 3.65 4.18 1k5rA3 ASP 9 H -0.00 0.07 -0.26 -0.55 8.40 7.67 1k5rA3 ASP 9 HA -0.01 0.02 0.30 -0.75 4.63 4.19 1k5rA3 ASP 9 HB2 -0.01 0.01 -0.03 -0.04 2.71 2.64 1k5rA3 ASP 9 HB3 -0.01 0.02 0.02 -0.04 2.70 2.69 1k5rA3 ASP 10 H -0.02 0.11 -0.85 -0.55 8.40 7.09 1k5rA3 ASP 10 HA -0.03 0.06 0.45 -0.75 4.63 4.36 1k5rA3 ASP 10 HB2 -0.03 -0.12 -0.38 -0.04 2.71 2.15 1k5rA3 ASP 10 HB3 -0.04 0.03 0.13 -0.04 2.70 2.78 1k5rA3 VAL 11 H -0.06 0.22 0.19 -0.55 8.24 8.04 1k5rA3 VAL 11 HA -0.07 0.16 0.97 -0.75 4.13 4.44 1k5rA3 VAL 11 HB -0.11 0.21 0.23 -0.04 2.12 2.41 1k5rA3 VAL 11 HG13 -0.13 0.01 -0.05 -0.04 0.97 0.76 1k5rA3 VAL 11 HG23 -0.06 -0.05 -0.16 -0.04 0.95 0.63 1k5rA3 PRO 12 HA -0.08 -0.16 0.49 -0.51 4.44 4.18 1k5rA3 PRO 12 HB2 -0.07 -0.03 0.18 -0.04 2.28 2.31 1k5rA3 PRO 12 HB3 -0.04 -0.07 0.15 -0.04 2.02 2.02 1k5rA3 PRO 12 HG2 -0.09 0.11 -0.01 -0.04 2.03 2.00 1k5rA3 PRO 12 HG3 -0.05 0.02 0.06 -0.04 2.03 2.02 1k5rA3 PRO 12 HD2 -0.09 0.09 0.18 -0.04 3.68 3.82 1k5rA3 PRO 12 HD3 -0.06 0.21 0.17 -0.04 3.65 3.93 1k5rA3 LEU 13 H -0.11 0.02 0.09 -0.55 8.37 7.83 1k5rA3 LEU 13 HA -0.59 0.04 0.39 -0.75 4.35 3.43 1k5rA3 LEU 13 HB2 -0.07 -0.04 0.11 -0.04 1.64 1.59 1k5rA3 LEU 13 HB3 -0.10 0.07 -0.08 -0.04 1.64 1.49 1k5rA3 LEU 13 HG -0.64 0.01 0.07 -0.04 1.64 1.03 1k5rA3 LEU 13 HD13 0.17 0.00 -0.01 -0.04 0.93 1.05 1k5rA3 LEU 13 HD23 0.16 -0.01 0.02 -0.04 0.89 1.02 1k5rA3 PRO 14 HA -0.47 0.11 0.37 -0.51 4.44 3.94 1k5rA3 PRO 14 HB2 -2.54 0.08 -0.12 -0.04 2.28 -0.34 1k5rA3 PRO 14 HB3 -1.26 0.06 0.06 -0.04 2.02 0.83 1k5rA3 PRO 14 HG2 -0.67 -0.05 0.03 -0.04 2.03 1.31 1k5rA3 PRO 14 HG3 -1.53 0.00 0.04 -0.04 2.03 0.50 1k5rA3 PRO 14 HD2 -0.76 0.01 0.20 -0.04 3.68 3.09 1k5rA3 PRO 14 HD3 -1.11 0.14 0.18 -0.04 3.65 2.82 1k5rA3 ALA 15 H -0.14 0.14 0.13 -0.55 8.40 7.97 1k5rA3 ALA 15 HA 0.05 0.04 0.50 -0.75 4.34 4.18 1k5rA3 ALA 15 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1k5rA3 GLY 16 H 0.16 0.15 0.22 -0.55 8.43 8.42 1k5rA3 GLY 16 HA2 0.11 0.03 0.35 -0.51 4.01 4.00 1k5rA3 GLY 16 HA3 0.16 0.12 0.66 -0.51 4.01 4.43 1k5rA3 TRP 17 H 0.35 0.09 0.05 -0.55 7.97 7.91 1k5rA3 TRP 17 HA 0.02 0.11 1.02 -0.75 4.62 5.01 1k5rA3 TRP 17 HB2 -0.01 0.26 -0.02 -0.04 3.23 3.43 1k5rA3 TRP 17 HB3 0.05 -0.17 0.13 -0.04 3.23 3.20 1k5rA3 TRP 17 HD1 -0.01 0.02 -1.39 -0.04 7.22 5.81 1k5rA3 TRP 17 HE1 -0.00 0.04 -0.15 -0.04 10.20 10.05 1k5rA3 TRP 17 HE3 0.12 -0.22 -0.46 -0.04 7.59 6.99 1k5rA3 TRP 17 HZ2 0.03 0.03 -0.07 -0.04 7.44 7.38 1k5rA3 TRP 17 HZ3 0.14 -0.02 0.11 -0.04 7.13 7.31 1k5rA3 TRP 17 HH2 0.08 -0.03 -0.04 -0.04 7.19 7.16 1k5rA3 GLU 18 H 0.27 0.62 0.20 -0.55 8.60 9.14 1k5rA3 GLU 18 HA 0.14 0.06 0.51 -0.75 4.29 4.24 1k5rA3 GLU 18 HB2 0.07 0.15 -0.41 -0.04 2.09 1.86 1k5rA3 GLU 18 HB3 0.03 -0.08 -0.02 -0.04 1.99 1.88 1k5rA3 GLU 18 HG2 0.04 -0.03 0.02 -0.04 2.34 2.33 1k5rA3 GLU 18 HG3 0.07 0.08 0.05 -0.04 2.34 2.49 1k5rA3 MET 19 H 0.24 0.11 0.20 -0.55 8.47 8.48 1k5rA3 MET 19 HA -0.10 0.01 0.72 -0.75 4.52 4.39 1k5rA3 MET 19 HB2 -0.08 0.05 0.19 -0.04 2.15 2.27 1k5rA3 MET 19 HB3 0.28 -0.06 0.21 -0.04 2.03 2.41 1k5rA3 MET 19 HG2 0.07 0.04 -0.25 -0.04 2.63 2.44 1k5rA3 MET 19 HG3 0.06 0.02 -0.01 -0.04 2.56 2.59 1k5rA3 MET 19 HE3 0.25 0.02 0.02 -0.04 2.10 2.34 1k5rA3 ALA 20 H 0.23 0.12 0.32 -0.55 8.40 8.52 1k5rA3 ALA 20 HA 0.12 0.16 0.74 -0.75 4.34 4.60 1k5rA3 ALA 20 HB3 0.21 0.04 0.01 -0.04 1.41 1.62 1k5rA3 LYS 21 H 0.30 -0.07 0.23 -0.55 8.42 8.33 1k5rA3 LYS 21 HA -0.00 -0.13 0.47 -0.75 4.32 3.90 1k5rA3 LYS 21 HB2 0.03 0.30 -0.10 -0.04 1.87 2.06 1k5rA3 LYS 21 HB3 -0.02 -0.09 0.14 -0.04 1.79 1.78 1k5rA3 LYS 21 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 1k5rA3 LYS 21 HG3 0.03 -0.10 -0.03 -0.04 1.46 1.32 1k5rA3 LYS 21 HD2 0.04 0.11 -0.33 -0.04 1.69 1.47 1k5rA3 LYS 21 HD3 0.01 0.03 -0.09 -0.04 1.68 1.58 1k5rA3 LYS 21 HE2 0.02 -0.06 -0.14 -0.04 2.99 2.77 1k5rA3 LYS 21 HE3 0.02 0.08 -0.10 -0.04 2.99 2.95 1k5rA3 THR 22 H -0.09 0.03 0.10 -0.55 8.28 7.77 1k5rA3 THR 22 HA -0.19 0.27 0.80 -0.75 4.39 4.52 1k5rA3 THR 22 HB -0.06 0.10 0.13 -0.04 4.32 4.45 1k5rA3 THR 22 HG23 -0.20 0.02 -0.22 -0.04 1.22 0.78 1k5rA3 SER 23 H -0.03 0.32 -0.27 -0.55 8.46 7.94 1k5rA3 SER 23 HA -0.01 0.07 0.18 -0.75 4.49 3.98 1k5rA3 SER 23 HB2 -0.01 0.00 0.04 -0.04 3.95 3.94 1k5rA3 SER 23 HB3 -0.02 -0.02 -0.27 -0.04 3.93 3.57 1k5rA3 GLY 25 H -0.04 -0.01 0.10 -0.55 8.43 7.94 1k5rA3 GLY 25 HA2 -0.04 -0.03 0.14 -0.51 4.01 3.57 1k5rA3 GLY 25 HA3 -0.02 0.01 0.23 -0.51 4.01 3.72 1k5rA3 GLN 26 H -0.07 -0.12 0.11 -0.55 8.47 7.83 1k5rA3 GLN 26 HA -0.14 0.24 0.87 -0.75 4.36 4.57 1k5rA3 GLN 26 HB2 0.03 0.00 -0.19 -0.04 2.15 1.96 1k5rA3 GLN 26 HB3 -0.02 -0.16 0.09 -0.04 2.02 1.89 1k5rA3 GLN 26 HG2 0.58 -0.03 -0.03 -0.04 2.40 2.88 1k5rA3 GLN 26 HG3 -0.01 0.07 0.05 -0.04 2.39 2.46 1k5rA3 GLN 26 HE21 0.04 -0.02 0.17 -0.04 6.97 7.12 1k5rA3 GLN 26 HE22 0.10 -0.03 0.07 -0.04 7.69 7.80 1k5rA3 ARG 27 H -0.13 -0.08 0.18 -0.55 8.46 7.88 1k5rA3 ARG 27 HA -0.09 -0.16 0.49 -0.75 4.34 3.82 1k5rA3 ARG 27 HB2 -0.17 -0.08 -0.42 -0.04 1.90 1.19 1k5rA3 ARG 27 HB3 -0.30 0.19 0.08 -0.04 1.80 1.72 1k5rA3 ARG 27 HG2 -0.18 -0.06 0.10 -0.04 1.67 1.48 1k5rA3 ARG 27 HG3 -0.09 -0.06 0.10 -0.04 1.67 1.58 1k5rA3 ARG 27 HD2 -0.09 0.00 -0.02 -0.04 3.22 3.07 1k5rA3 ARG 27 HD3 -0.14 0.07 -0.04 -0.04 3.22 3.07 1k5rA3 TYR 28 H 0.05 0.03 0.24 -0.55 8.29 8.06 1k5rA3 TYR 28 HA -0.63 0.23 0.52 -0.75 4.56 3.93 1k5rA3 TYR 28 HB2 0.29 -0.01 0.06 -0.04 3.06 3.36 1k5rA3 TYR 28 HB3 -0.19 0.23 -0.50 -0.04 2.98 2.48 1k5rA3 TYR 28 HD2 0.20 -0.12 0.03 -0.04 7.15 7.21 1k5rA3 TYR 28 HE2 0.08 -0.03 -0.11 -0.04 6.85 6.76 1k5rA3 PHE 29 H -0.09 0.22 0.16 -0.55 8.34 8.07 1k5rA3 PHE 29 HA 0.07 -0.00 0.83 -0.75 4.62 4.76 1k5rA3 PHE 29 HB2 0.15 -0.04 0.18 -0.04 3.15 3.40 1k5rA3 PHE 29 HB3 0.27 0.06 0.10 -0.04 3.06 3.45 1k5rA3 PHE 29 HD2 -0.02 -0.02 0.02 -0.04 7.28 7.22 1k5rA3 PHE 29 HE2 -0.07 0.05 -0.05 -0.04 7.38 7.27 1k5rA3 PHE 29 HZ -0.07 0.10 -0.16 -0.04 7.32 7.15 1k5rA3 LEU 30 H 0.08 0.07 -0.13 -0.55 8.37 7.85 1k5rA3 LEU 30 HA -0.26 0.20 0.70 -0.75 4.35 4.24 1k5rA3 LEU 30 HB2 -0.41 -0.08 -0.10 -0.04 1.64 1.00 1k5rA3 LEU 30 HB3 -0.13 0.15 -0.15 -0.04 1.64 1.47 1k5rA3 LEU 30 HG -0.59 -0.03 -0.16 -0.04 1.64 0.82 1k5rA3 LEU 30 HD13 0.08 0.02 -0.08 -0.04 0.93 0.91 1k5rA3 LEU 30 HD23 -0.12 0.02 -0.07 -0.04 0.89 0.68 1k5rA3 ASN 31 H -0.37 0.24 0.08 -0.55 8.53 7.94 1k5rA3 ASN 31 HA -0.38 0.15 0.74 -0.75 4.76 4.52 1k5rA3 ASN 31 HB2 -1.08 0.02 0.11 -0.04 2.88 1.90 1k5rA3 ASN 31 HB3 -2.70 0.10 -0.25 -0.04 2.79 -0.10 1k5rA3 ASN 31 HD21 -1.32 0.05 -0.04 -0.04 7.03 5.68 1k5rA3 ASN 31 HD22 -0.56 0.11 -0.02 -0.04 7.74 7.24 1k5rA3 HIS 32 H -0.10 0.33 0.10 -0.55 8.41 8.19 1k5rA3 HIS 32 HA -0.13 0.16 0.67 -0.75 4.63 4.58 1k5rA3 HIS 32 HB2 -0.08 0.00 0.02 -0.04 3.26 3.17 1k5rA3 HIS 32 HB3 -0.08 0.04 0.08 -0.04 3.20 3.20 1k5rA3 HIS 32 HD2 -0.03 -0.00 0.03 -0.04 6.97 6.92 1k5rA3 HIS 32 HE1 -0.03 0.01 0.03 -0.04 7.75 7.72 1k5rA3 ILE 33 H -0.26 -0.05 -0.52 -0.55 8.25 6.87 1k5rA3 ILE 33 HA -0.21 0.24 0.85 -0.75 4.18 4.31 1k5rA3 ILE 33 HB -0.12 -0.05 0.11 -0.04 1.89 1.80 1k5rA3 ILE 33 HG12 -0.12 -0.01 -0.05 -0.04 1.49 1.28 1k5rA3 ILE 33 HG13 -0.31 -0.16 0.12 -0.04 1.21 0.83 1k5rA3 ILE 33 HG23 -0.06 0.02 0.01 -0.04 0.93 0.86 1k5rA3 ILE 33 HD13 0.02 0.01 0.09 -0.04 0.88 0.95 1k5rA3 ASP 34 H -0.23 0.07 0.07 -0.55 8.40 7.75 1k5rA3 ASP 34 HA -0.05 0.17 0.49 -0.75 4.63 4.49 1k5rA3 ASP 34 HB2 -0.01 0.02 0.03 -0.04 2.71 2.72 1k5rA3 ASP 34 HB3 -0.16 -0.04 0.03 -0.04 2.70 2.49 1k5rA3 GLN 35 H -0.16 -0.08 -0.46 -0.55 8.47 7.22 1k5rA3 GLN 35 HA -0.06 0.08 0.31 -0.75 4.36 3.93 1k5rA3 GLN 35 HB2 -0.03 0.17 -0.61 -0.04 2.15 1.63 1k5rA3 GLN 35 HB3 -0.02 -0.04 0.21 -0.04 2.02 2.13 1k5rA3 GLN 35 HG2 0.02 -0.03 -0.03 -0.04 2.40 2.32 1k5rA3 GLN 35 HG3 0.04 -0.03 -0.08 -0.04 2.39 2.28 1k5rA3 GLN 35 HE21 0.05 -0.05 -0.04 -0.04 6.97 6.88 1k5rA3 GLN 35 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 1k5rA3 THR 36 H -0.23 0.10 -0.05 -0.55 8.28 7.55 1k5rA3 THR 36 HA -0.01 0.07 0.46 -0.75 4.39 4.16 1k5rA3 THR 36 HB 0.04 -0.01 -0.18 -0.04 4.32 4.14 1k5rA3 THR 36 HG23 0.01 0.02 0.07 -0.04 1.22 1.28 1k5rA3 THR 37 H 0.11 0.21 0.11 -0.55 8.28 8.16 1k5rA3 THR 37 HA 0.25 0.27 0.97 -0.75 4.39 5.13 1k5rA3 THR 37 HB 0.45 -0.05 0.01 -0.04 4.32 4.69 1k5rA3 THR 37 HG23 -0.01 -0.03 -0.22 -0.04 1.22 0.91 1k5rA3 THR 38 H 0.82 0.22 0.12 -0.55 8.28 8.89 1k5rA3 THR 38 HA 0.31 0.14 0.43 -0.75 4.39 4.53 1k5rA3 THR 38 HB 0.45 0.02 0.01 -0.04 4.32 4.76 1k5rA3 THR 38 HG23 0.04 -0.04 -0.10 -0.04 1.22 1.08 1k5rA3 TRP 39 H 0.57 -0.04 -0.34 -0.55 7.97 7.61 1k5rA3 TRP 39 HA 0.15 -0.03 0.37 -0.75 4.62 4.36 1k5rA3 TRP 39 HB2 0.12 0.02 -0.45 -0.04 3.23 2.88 1k5rA3 TRP 39 HB3 0.09 0.06 0.31 -0.04 3.23 3.65 1k5rA3 TRP 39 HD1 0.05 0.01 -0.01 -0.04 7.22 7.22 1k5rA3 TRP 39 HE1 0.02 -0.01 0.00 -0.04 10.20 10.17 1k5rA3 TRP 39 HE3 0.24 -0.10 -0.02 -0.04 7.59 7.67 1k5rA3 TRP 39 HZ2 -0.03 -0.01 -0.01 -0.04 7.44 7.36 1k5rA3 TRP 39 HZ3 -0.12 -0.10 -0.16 -0.04 7.13 6.71 1k5rA3 TRP 39 HH2 -0.13 -0.09 -0.10 -0.04 7.19 6.83 1k5rA3 GLN 40 H 0.33 0.76 0.36 -0.55 8.47 9.38 1k5rA3 GLN 40 HA 0.07 0.35 0.90 -0.75 4.36 4.94 1k5rA3 GLN 40 HB2 0.17 0.02 0.17 -0.04 2.15 2.47 1k5rA3 GLN 40 HB3 0.07 -0.02 -0.00 -0.04 2.02 2.03 1k5rA3 GLN 40 HG2 -0.01 -0.12 -0.00 -0.04 2.40 2.22 1k5rA3 GLN 40 HG3 -0.10 0.09 -0.43 -0.04 2.39 1.91 1k5rA3 GLN 40 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 1k5rA3 GLN 40 HE22 0.09 0.00 -0.01 -0.04 7.69 7.73 1k5rA3 ASP 41 H 0.04 -0.01 -0.02 -0.55 8.40 7.87 1k5rA3 ASP 41 HA -0.01 0.09 0.41 -0.75 4.63 4.37 1k5rA3 ASP 41 HB2 0.02 -0.12 -0.65 -0.04 2.71 1.92 1k5rA3 ASP 41 HB3 -0.13 -0.02 -0.07 -0.04 2.70 2.44 1k5rA3 PRO 42 HA -0.24 0.13 0.44 -0.51 4.44 4.26 1k5rA3 PRO 42 HB2 -0.59 0.20 -0.03 -0.04 2.28 1.83 1k5rA3 PRO 42 HB3 -0.58 -0.00 0.06 -0.04 2.02 1.45 1k5rA3 PRO 42 HG2 -0.75 -0.08 0.08 -0.04 2.03 1.24 1k5rA3 PRO 42 HG3 -1.02 -0.00 0.07 -0.04 2.03 1.04 1k5rA3 PRO 42 HD2 -0.01 0.01 0.06 -0.04 3.68 3.70 1k5rA3 PRO 42 HD3 -0.30 0.14 0.03 -0.04 3.65 3.48 1k5rA3 ARG 43 H -0.11 -0.00 -0.02 -0.55 8.46 7.78 1k5rA3 ARG 43 HA -0.03 0.08 0.30 -0.75 4.34 3.94 1k5rA3 ARG 43 HB2 -0.13 0.18 -0.54 -0.04 1.90 1.37 1k5rA3 ARG 43 HB3 -0.02 -0.12 0.15 -0.04 1.80 1.77 1k5rA3 ARG 43 HG2 -0.06 0.12 0.33 -0.04 1.67 2.03 1k5rA3 ARG 43 HG3 -0.04 -0.06 0.06 -0.04 1.67 1.58 1k5rA3 ARG 43 HD2 -0.01 -0.11 -0.02 -0.04 3.22 3.04 1k5rA3 ARG 43 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.18 1k5rA3 LYS 44 H 0.08 0.04 0.01 -0.55 8.42 8.00 1k5rA3 LYS 44 HA 0.01 0.15 0.27 -0.75 4.32 4.00 1k5rA3 LYS 44 HB2 0.52 -0.16 -0.49 -0.04 1.87 1.70 1k5rA3 LYS 44 HB3 -0.06 0.05 0.03 -0.04 1.79 1.77 1k5rA3 LYS 44 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.37 1k5rA3 LYS 44 HG3 0.03 0.07 0.26 -0.04 1.46 1.77 1k5rA3 LYS 44 HD2 0.08 0.03 0.06 -0.04 1.69 1.82 1k5rA3 LYS 44 HD3 0.32 -0.12 -0.23 -0.04 1.68 1.60 1k5rA3 LYS 44 HE2 0.21 -0.03 -0.05 -0.04 2.99 3.09 1k5rA3 LYS 44 HE3 0.07 -0.08 -0.05 -0.04 2.99 2.88