============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 2 1.000 10.420 25.279 24.407 -99.200 -91.000 TRP 4 1.040 6.864 28.775 21.787 -99.200 -91.000 TRP6 4 1.020 8.731 29.995 22.553 -99.200 -91.000 PHE 13 1.000 1.600 35.716 19.108 -99.200 -91.000 TYR 16 0.840 5.650 39.392 13.991 -99.200 -91.000 TYR 63 0.840 17.062 33.121 13.902 -99.200 -91.000 TRP 65 1.040 6.872 32.819 18.634 -99.200 -91.000 TRP6 65 1.020 6.309 35.043 18.250 -99.200 -91.000 PHE 66 1.000 10.325 37.614 17.716 -99.200 -91.000 PHE 75 1.000 -0.897 37.039 3.220 -99.200 -91.000 HIS 77 0.900 -6.705 36.583 0.506 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lfbA1 ARG 13 HA 0.02 -0.03 0.14 -0.75 4.34 3.71 1lfbA1 ARG 13 HB2 0.00 -0.08 0.00 -0.04 1.90 1.78 1lfbA1 ARG 13 HB3 0.01 -0.00 0.03 -0.04 1.80 1.80 1lfbA1 ARG 13 HG2 0.02 0.00 -0.02 -0.04 1.67 1.64 1lfbA1 ARG 13 HG3 0.03 -0.02 -0.26 -0.04 1.67 1.38 1lfbA1 ARG 13 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.15 1lfbA1 ARG 13 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 1lfbA1 PHE 14 H -0.01 0.01 -0.16 -0.55 8.34 7.63 1lfbA1 PHE 14 HA -0.11 -0.03 0.12 -0.75 4.62 3.85 1lfbA1 PHE 14 HB2 -0.12 0.13 0.28 -0.04 3.15 3.39 1lfbA1 PHE 14 HB3 -0.14 -0.00 0.03 -0.04 3.06 2.91 1lfbA1 PHE 14 HD2 -0.29 0.23 -0.11 -0.04 7.28 7.08 1lfbA1 PHE 14 HE2 -1.07 -0.05 -0.55 -0.04 7.38 5.67 1lfbA1 PHE 14 HZ -0.94 -0.09 -0.21 -0.04 7.32 6.04 1lfbA1 LYS 15 H -0.58 0.22 0.12 -0.55 8.42 7.62 1lfbA1 LYS 15 HA -0.29 0.19 0.47 -0.75 4.32 3.94 1lfbA1 LYS 15 HB2 -0.11 -0.06 -0.11 -0.04 1.87 1.55 1lfbA1 LYS 15 HB3 -0.13 0.03 -0.00 -0.04 1.79 1.65 1lfbA1 LYS 15 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 1lfbA1 LYS 15 HG3 0.05 0.06 0.14 -0.04 1.46 1.67 1lfbA1 LYS 15 HD2 0.01 0.26 0.21 -0.04 1.69 2.14 1lfbA1 LYS 15 HD3 0.07 -0.02 0.05 -0.04 1.68 1.74 1lfbA1 LYS 15 HE2 0.25 0.01 0.05 -0.04 2.99 3.25 1lfbA1 LYS 15 HE3 0.13 -0.39 0.13 -0.04 2.99 2.82 1lfbA1 TRP 16 H -0.05 0.16 0.09 -0.55 7.97 7.63 1lfbA1 TRP 16 HA -0.15 0.06 0.60 -0.75 4.62 4.37 1lfbA1 TRP 16 HB2 0.05 0.01 0.04 -0.04 3.23 3.29 1lfbA1 TRP 16 HB3 -0.00 0.02 -0.07 -0.04 3.23 3.14 1lfbA1 TRP 16 HD1 0.17 0.02 -0.01 -0.04 7.22 7.36 1lfbA1 TRP 16 HE1 0.29 0.03 -0.06 -0.04 10.20 10.42 1lfbA1 TRP 16 HE3 -0.06 -0.06 -0.01 -0.04 7.59 7.43 1lfbA1 TRP 16 HZ2 0.18 0.12 -0.12 -0.04 7.44 7.58 1lfbA1 TRP 16 HZ3 -0.01 -0.00 -0.07 -0.04 7.13 7.01 1lfbA1 TRP 16 HH2 0.04 -0.09 -0.36 -0.04 7.19 6.74 1lfbA1 GLY 17 H 0.16 0.11 0.21 -0.55 8.43 8.36 1lfbA1 GLY 17 HA2 0.04 0.31 0.83 -0.51 4.01 4.67 1lfbA1 GLY 17 HA3 0.03 0.04 0.36 -0.51 4.01 3.92 1lfbA1 PRO 18 HA 0.08 0.06 0.47 -0.51 4.44 4.54 1lfbA1 PRO 18 HB2 0.03 0.07 -0.00 -0.04 2.28 2.34 1lfbA1 PRO 18 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 1lfbA1 PRO 18 HG2 0.03 0.02 0.11 -0.04 2.03 2.14 1lfbA1 PRO 18 HG3 0.03 0.10 0.09 -0.04 2.03 2.21 1lfbA1 PRO 18 HD2 0.03 0.13 0.29 -0.04 3.68 4.10 1lfbA1 PRO 18 HD3 0.06 0.21 0.13 -0.04 3.65 4.01 1lfbA1 ALA 19 H 0.03 0.11 -0.30 -0.55 8.40 7.70 1lfbA1 ALA 19 HA 0.02 0.11 0.45 -0.75 4.34 4.17 1lfbA1 ALA 19 HB3 0.02 0.02 -0.00 -0.04 1.41 1.41 1lfbA1 SER 20 H 0.07 0.07 -0.07 -0.55 8.46 7.98 1lfbA1 SER 20 HA 0.01 0.12 0.44 -0.75 4.49 4.31 1lfbA1 SER 20 HB2 0.28 0.01 0.03 -0.04 3.95 4.23 1lfbA1 SER 20 HB3 0.17 0.04 0.15 -0.04 3.93 4.25 1lfbA1 GLN 21 H 0.04 0.46 -0.22 -0.55 8.47 8.20 1lfbA1 GLN 21 HA -0.38 0.03 0.26 -0.75 4.36 3.52 1lfbA1 GLN 21 HB2 0.12 0.03 0.08 -0.04 2.15 2.33 1lfbA1 GLN 21 HB3 0.33 0.00 -0.07 -0.04 2.02 2.24 1lfbA1 GLN 21 HG2 -0.14 -0.01 -0.04 -0.04 2.40 2.17 1lfbA1 GLN 21 HG3 0.06 -0.03 -0.14 -0.04 2.39 2.24 1lfbA1 GLN 21 HE21 0.26 0.03 -0.05 -0.04 6.97 7.16 1lfbA1 GLN 21 HE22 0.31 0.00 -0.05 -0.04 7.69 7.92 1lfbA1 GLN 22 H 0.04 0.53 -0.09 -0.55 8.47 8.41 1lfbA1 GLN 22 HA 0.15 0.02 0.41 -0.75 4.36 4.18 1lfbA1 GLN 22 HB2 0.04 -0.03 0.08 -0.04 2.15 2.20 1lfbA1 GLN 22 HB3 0.04 0.00 0.11 -0.04 2.02 2.14 1lfbA1 GLN 22 HG2 0.02 0.12 0.13 -0.04 2.40 2.64 1lfbA1 GLN 22 HG3 0.01 0.03 -0.07 -0.04 2.39 2.32 1lfbA1 GLN 22 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1lfbA1 GLN 22 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1lfbA1 ILE 23 H -0.05 0.31 -0.40 -0.55 8.25 7.56 1lfbA1 ILE 23 HA -0.02 0.02 0.39 -0.75 4.18 3.81 1lfbA1 ILE 23 HB -0.08 0.13 0.17 -0.04 1.89 2.07 1lfbA1 ILE 23 HG12 -0.01 0.01 -0.03 -0.04 1.49 1.42 1lfbA1 ILE 23 HG13 -0.01 -0.05 0.03 -0.04 1.21 1.13 1lfbA1 ILE 23 HG23 -0.08 -0.02 -0.21 -0.04 0.93 0.59 1lfbA1 ILE 23 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.84 1lfbA1 LEU 24 H -0.34 0.49 -0.10 -0.55 8.37 7.88 1lfbA1 LEU 24 HA -0.43 -0.01 0.32 -0.75 4.35 3.47 1lfbA1 LEU 24 HB2 -0.94 0.25 0.19 -0.04 1.64 1.10 1lfbA1 LEU 24 HB3 -2.19 0.01 0.06 -0.04 1.64 -0.52 1lfbA1 LEU 24 HG -2.28 -0.00 -0.01 -0.04 1.64 -0.69 1lfbA1 LEU 24 HD13 -0.38 -0.01 -0.03 -0.04 0.93 0.47 1lfbA1 LEU 24 HD23 -1.87 -0.01 -0.06 -0.04 0.89 -1.09 1lfbA1 PHE 25 H -0.13 0.69 0.07 -0.55 8.34 8.42 1lfbA1 PHE 25 HA 0.25 0.01 0.45 -0.75 4.62 4.57 1lfbA1 PHE 25 HB2 0.01 0.05 0.13 -0.04 3.15 3.29 1lfbA1 PHE 25 HB3 0.06 -0.01 -0.00 -0.04 3.06 3.07 1lfbA1 PHE 25 HD2 0.01 0.04 -0.06 -0.04 7.28 7.23 1lfbA1 PHE 25 HE2 -0.08 -0.01 -0.03 -0.04 7.38 7.21 1lfbA1 PHE 25 HZ -0.04 -0.00 -0.03 -0.04 7.32 7.21 1lfbA1 GLN 26 H 0.12 0.49 -0.20 -0.55 8.47 8.33 1lfbA1 GLN 26 HA 0.11 -0.04 0.31 -0.75 4.36 3.98 1lfbA1 GLN 26 HB2 0.05 0.20 0.19 -0.04 2.15 2.56 1lfbA1 GLN 26 HB3 0.04 0.24 0.12 -0.04 2.02 2.37 1lfbA1 GLN 26 HG2 0.03 -0.04 -0.02 -0.04 2.40 2.32 1lfbA1 GLN 26 HG3 0.04 -0.04 0.00 -0.04 2.39 2.35 1lfbA1 GLN 26 HE21 0.02 -0.06 -0.02 -0.04 6.97 6.86 1lfbA1 GLN 26 HE22 0.02 0.09 -0.05 -0.04 7.69 7.70 1lfbA1 ALA 27 H 0.09 0.34 -0.55 -0.55 8.40 7.73 1lfbA1 ALA 27 HA 0.08 0.00 0.43 -0.75 4.34 4.11 1lfbA1 ALA 27 HB3 0.14 0.03 0.10 -0.04 1.41 1.64 1lfbA1 TYR 28 H 0.45 0.44 0.10 -0.55 8.29 8.73 1lfbA1 TYR 28 HA 0.35 0.25 0.28 -0.75 4.56 4.70 1lfbA1 TYR 28 HB2 0.62 0.00 0.13 -0.04 3.06 3.77 1lfbA1 TYR 28 HB3 0.33 0.10 0.14 -0.04 2.98 3.50 1lfbA1 TYR 28 HD2 0.32 0.01 -0.11 -0.04 7.15 7.33 1lfbA1 TYR 28 HE2 0.00 0.02 -0.09 -0.04 6.85 6.74 1lfbA1 GLU 29 H 0.28 0.36 -0.44 -0.55 8.60 8.25 1lfbA1 GLU 29 HA 0.09 0.11 0.57 -0.75 4.29 4.31 1lfbA1 GLU 29 HB2 0.10 -0.04 0.13 -0.04 2.09 2.24 1lfbA1 GLU 29 HB3 0.22 -0.03 -0.01 -0.04 1.99 2.13 1lfbA1 GLU 29 HG2 0.18 0.18 -0.09 -0.04 2.34 2.57 1lfbA1 GLU 29 HG3 0.10 0.08 -0.14 -0.04 2.34 2.34 1lfbA1 ARG 30 H 0.06 0.41 -0.30 -0.55 8.46 8.09 1lfbA1 ARG 30 HA 0.01 0.13 0.78 -0.75 4.34 4.50 1lfbA1 ARG 30 HB2 0.03 0.13 0.15 -0.04 1.90 2.17 1lfbA1 ARG 30 HB3 -0.00 -0.09 -0.02 -0.04 1.80 1.65 1lfbA1 ARG 30 HG2 0.01 -0.08 0.04 -0.04 1.67 1.60 1lfbA1 ARG 30 HG3 0.01 -0.04 0.12 -0.04 1.67 1.71 1lfbA1 ARG 30 HD2 0.04 0.12 -0.20 -0.04 3.22 3.14 1lfbA1 ARG 30 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.19 1lfbA1 GLN 31 H 0.00 0.40 0.00 -0.55 8.47 8.33 1lfbA1 GLN 31 HA -0.10 0.02 0.60 -0.75 4.36 4.13 1lfbA1 GLN 31 HB2 -0.05 -0.02 -0.42 -0.04 2.15 1.62 1lfbA1 GLN 31 HB3 -0.12 -0.07 -0.03 -0.04 2.02 1.77 1lfbA1 GLN 31 HG2 -0.08 0.08 0.13 -0.04 2.40 2.50 1lfbA1 GLN 31 HG3 -0.06 -0.02 -0.04 -0.04 2.39 2.23 1lfbA1 GLN 31 HE21 -0.08 0.31 -0.03 -0.04 6.97 7.13 1lfbA1 GLN 31 HE22 -0.06 -0.02 -0.01 -0.04 7.69 7.56 1lfbA1 LYS 32 H -0.20 0.14 0.10 -0.55 8.42 7.91 1lfbA1 LYS 32 HA -0.14 0.19 1.02 -0.75 4.32 4.64 1lfbA1 LYS 32 HB2 -0.37 -0.01 0.17 -0.04 1.87 1.62 1lfbA1 LYS 32 HB3 -1.41 0.08 0.12 -0.04 1.79 0.54 1lfbA1 LYS 32 HG2 -0.27 -0.03 0.07 -0.04 1.46 1.20 1lfbA1 LYS 32 HG3 -0.21 -0.03 -0.00 -0.04 1.46 1.18 1lfbA1 LYS 32 HD2 -0.40 0.01 0.00 -0.04 1.69 1.26 1lfbA1 LYS 32 HD3 -0.58 0.06 -0.02 -0.04 1.68 1.09 1lfbA1 LYS 32 HE2 -0.09 0.01 -0.01 -0.04 2.99 2.85 1lfbA1 LYS 32 HE3 -0.13 -0.02 -0.01 -0.04 2.99 2.79 1lfbA1 ASN 33 H -0.17 0.04 -0.40 -0.55 8.53 7.45 1lfbA1 ASN 33 HA -0.11 0.23 0.79 -0.75 4.76 4.91 1lfbA1 ASN 33 HB2 -0.09 -0.06 0.07 -0.04 2.88 2.76 1lfbA1 ASN 33 HB3 -0.07 -0.01 0.10 -0.04 2.79 2.77 1lfbA1 ASN 33 HD21 -0.03 0.01 -0.05 -0.04 7.03 6.91 1lfbA1 ASN 33 HD22 -0.04 0.00 -0.01 -0.04 7.74 7.65 1lfbA1 PRO 34 HA -0.18 -0.04 0.40 -0.51 4.44 4.10 1lfbA1 PRO 34 HB2 -0.24 -0.07 -0.05 -0.04 2.28 1.87 1lfbA1 PRO 34 HB3 -0.50 0.09 -0.01 -0.04 2.02 1.56 1lfbA1 PRO 34 HG2 -0.27 -0.01 0.01 -0.04 2.03 1.72 1lfbA1 PRO 34 HG3 -1.30 0.07 -0.03 -0.04 2.03 0.73 1lfbA1 PRO 34 HD2 -0.33 0.17 0.03 -0.04 3.68 3.51 1lfbA1 PRO 34 HD3 -0.84 0.21 -0.32 -0.04 3.65 2.66 1lfbA1 SER 35 H -0.07 0.03 0.16 -0.55 8.46 8.03 1lfbA1 SER 35 HA -0.01 0.25 0.57 -0.75 4.49 4.54 1lfbA1 SER 35 HB2 -0.01 -0.11 0.18 -0.04 3.95 3.96 1lfbA1 SER 35 HB3 -0.03 0.17 0.14 -0.04 3.93 4.17 1lfbA1 LYS 36 H 0.01 0.18 0.15 -0.55 8.42 8.20 1lfbA1 LYS 36 HA 0.04 0.13 0.25 -0.75 4.32 3.98 1lfbA1 LYS 36 HB2 0.01 -0.01 0.12 -0.04 1.87 1.94 1lfbA1 LYS 36 HB3 0.01 0.06 0.09 -0.04 1.79 1.91 1lfbA1 LYS 36 HG2 0.01 -0.05 0.16 -0.04 1.46 1.53 1lfbA1 LYS 36 HG3 0.01 0.06 0.07 -0.04 1.46 1.56 1lfbA1 LYS 36 HD2 0.03 -0.04 0.07 -0.04 1.69 1.71 1lfbA1 LYS 36 HD3 0.01 0.05 0.06 -0.04 1.68 1.76 1lfbA1 LYS 36 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1lfbA1 LYS 36 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1lfbA1 GLU 37 H 0.00 0.09 -0.01 -0.55 8.60 8.13 1lfbA1 GLU 37 HA 0.01 0.09 0.32 -0.75 4.29 3.96 1lfbA1 GLU 37 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 1lfbA1 GLU 37 HB3 -0.00 0.07 -0.01 -0.04 1.99 2.01 1lfbA1 GLU 37 HG2 -0.00 0.07 0.02 -0.04 2.34 2.39 1lfbA1 GLU 37 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 1lfbA1 GLU 38 H -0.02 0.03 -0.35 -0.55 8.60 7.71 1lfbA1 GLU 38 HA -0.02 0.07 0.37 -0.75 4.29 3.96 1lfbA1 GLU 38 HB2 -0.06 -0.17 0.13 -0.04 2.09 1.94 1lfbA1 GLU 38 HB3 -0.09 0.10 -0.09 -0.04 1.99 1.87 1lfbA1 GLU 38 HG2 -0.07 0.10 0.01 -0.04 2.34 2.34 1lfbA1 GLU 38 HG3 -0.03 0.02 0.04 -0.04 2.34 2.33 1lfbA1 ARG 39 H -0.01 0.56 -0.30 -0.55 8.46 8.15 1lfbA1 ARG 39 HA 0.03 0.02 0.20 -0.75 4.34 3.83 1lfbA1 ARG 39 HB2 0.05 0.30 0.11 -0.04 1.90 2.31 1lfbA1 ARG 39 HB3 0.08 -0.05 0.05 -0.04 1.80 1.85 1lfbA1 ARG 39 HG2 0.20 -0.05 -0.06 -0.04 1.67 1.72 1lfbA1 ARG 39 HG3 0.11 -0.03 -0.09 -0.04 1.67 1.63 1lfbA1 ARG 39 HD2 0.21 -0.05 -0.05 -0.04 3.22 3.29 1lfbA1 ARG 39 HD3 -0.01 0.07 -0.12 -0.04 3.22 3.13 1lfbA1 GLU 40 H 0.03 0.43 -0.15 -0.55 8.60 8.36 1lfbA1 GLU 40 HA 0.04 -0.05 0.32 -0.75 4.29 3.85 1lfbA1 GLU 40 HB2 0.02 0.13 0.11 -0.04 2.09 2.30 1lfbA1 GLU 40 HB3 0.02 -0.03 0.06 -0.04 1.99 1.99 1lfbA1 GLU 40 HG2 0.03 0.09 0.07 -0.04 2.34 2.49 1lfbA1 GLU 40 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.27 1lfbA1 THR 41 H 0.01 0.47 -0.21 -0.55 8.28 8.00 1lfbA1 THR 41 HA 0.01 -0.01 0.56 -0.75 4.39 4.20 1lfbA1 THR 41 HB 0.00 0.16 0.22 -0.04 4.32 4.66 1lfbA1 THR 41 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.04 1lfbA1 LEU 42 H 0.02 0.53 0.02 -0.55 8.37 8.40 1lfbA1 LEU 42 HA 0.01 -0.03 0.14 -0.75 4.35 3.72 1lfbA1 LEU 42 HB2 0.07 0.15 0.11 -0.04 1.64 1.92 1lfbA1 LEU 42 HB3 0.03 -0.05 -0.02 -0.04 1.64 1.57 1lfbA1 LEU 42 HG 0.11 0.02 -0.04 -0.04 1.64 1.69 1lfbA1 LEU 42 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1lfbA1 LEU 42 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 1lfbA1 VAL 43 H 0.05 0.30 -0.56 -0.55 8.24 7.48 1lfbA1 VAL 43 HA 0.10 0.02 0.48 -0.75 4.13 3.97 1lfbA1 VAL 43 HB 0.05 0.13 0.12 -0.04 2.12 2.39 1lfbA1 VAL 43 HG13 0.05 0.03 -0.06 -0.04 0.97 0.95 1lfbA1 VAL 43 HG23 0.10 -0.02 -0.19 -0.04 0.95 0.80 1lfbA1 GLU 44 H 0.03 0.45 0.07 -0.55 8.60 8.61 1lfbA1 GLU 44 HA 0.03 -0.02 0.48 -0.75 4.29 4.02 1lfbA1 GLU 44 HB2 0.02 0.04 0.25 -0.04 2.09 2.37 1lfbA1 GLU 44 HB3 0.02 0.12 0.32 -0.04 1.99 2.41 1lfbA1 GLU 44 HG2 0.01 -0.04 0.07 -0.04 2.34 2.35 1lfbA1 GLU 44 HG3 0.01 0.00 0.06 -0.04 2.34 2.38 1lfbA1 GLU 45 H 0.02 0.53 -0.07 -0.55 8.60 8.53 1lfbA1 GLU 45 HA 0.01 -0.07 0.21 -0.75 4.29 3.69 1lfbA1 GLU 45 HB2 0.01 0.09 -0.03 -0.04 2.09 2.11 1lfbA1 GLU 45 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 1lfbA1 GLU 45 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 1lfbA1 GLU 45 HG3 0.01 0.01 -0.06 -0.04 2.34 2.25 1lfbA1 CYS 46 H 0.05 0.41 -0.62 -0.55 8.50 7.79 1lfbA1 CYS 46 HA 0.04 0.05 0.74 -0.75 4.58 4.65 1lfbA1 CYS 46 HB2 0.12 0.13 0.29 -0.04 2.97 3.47 1lfbA1 CYS 46 HB3 0.18 -0.13 0.11 -0.04 2.97 3.09 1lfbA1 ASN 47 H 0.05 0.64 0.25 -0.55 8.53 8.93 1lfbA1 ASN 47 HA 0.04 0.01 0.38 -0.75 4.76 4.43 1lfbA1 ASN 47 HB2 0.03 0.09 0.31 -0.04 2.88 3.27 1lfbA1 ASN 47 HB3 0.02 -0.03 0.10 -0.04 2.79 2.85 1lfbA1 ASN 47 HD21 0.05 0.09 -0.00 -0.04 7.03 7.12 1lfbA1 ASN 47 HD22 0.04 -0.03 -0.01 -0.04 7.74 7.69 1lfbA1 ARG 48 H 0.02 0.58 0.04 -0.55 8.46 8.55 1lfbA1 ARG 48 HA 0.01 -0.00 0.42 -0.75 4.34 4.01 1lfbA1 ARG 48 HB2 0.01 0.01 0.08 -0.04 1.90 1.96 1lfbA1 ARG 48 HB3 0.01 0.04 0.03 -0.04 1.80 1.84 1lfbA1 ARG 48 HG2 0.01 0.02 -0.30 -0.04 1.67 1.36 1lfbA1 ARG 48 HG3 0.01 -0.06 -0.00 -0.04 1.67 1.57 1lfbA1 ARG 48 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.12 1lfbA1 ARG 48 HD3 0.01 0.03 -0.06 -0.04 3.22 3.15 1lfbA1 ALA 49 H 0.02 0.31 -0.18 -0.55 8.40 8.00 1lfbA1 ALA 49 HA 0.01 -0.03 0.37 -0.75 4.34 3.94 1lfbA1 ALA 49 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 1lfbA1 GLU 50 H 0.02 0.53 -0.48 -0.55 8.60 8.12 1lfbA1 GLU 50 HA 0.01 -0.06 0.60 -0.75 4.29 4.08 1lfbA1 GLU 50 HB2 0.01 0.21 0.27 -0.04 2.09 2.54 1lfbA1 GLU 50 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.98 1lfbA1 GLU 50 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 1lfbA1 GLU 50 HG3 0.02 -0.00 0.06 -0.04 2.34 2.37 1lfbA1 CYS 51 H 0.01 0.69 0.15 -0.55 8.50 8.79 1lfbA1 CYS 51 HA -0.00 -0.03 0.32 -0.75 4.58 4.12 1lfbA1 CYS 51 HB2 0.01 0.07 0.18 -0.04 2.97 3.18 1lfbA1 CYS 51 HB3 0.00 0.00 -0.45 -0.04 2.97 2.48 1lfbA1 ILE 52 H 0.00 0.58 -0.03 -0.55 8.25 8.25 1lfbA1 ILE 52 HA 0.00 0.06 0.03 -0.75 4.18 3.53 1lfbA1 ILE 52 HB 0.00 -0.03 0.14 -0.04 1.89 1.96 1lfbA1 ILE 52 HG12 0.01 0.07 -0.02 -0.04 1.49 1.51 1lfbA1 ILE 52 HG13 0.00 0.04 -0.18 -0.04 1.21 1.03 1lfbA1 ILE 52 HG23 0.00 0.03 0.00 -0.04 0.93 0.93 1lfbA1 ILE 52 HD13 0.00 -0.03 -0.02 -0.04 0.88 0.79 1lfbA1 GLN 53 H 0.00 0.34 -0.86 -0.55 8.47 7.41 1lfbA1 GLN 53 HA 0.00 0.08 0.87 -0.75 4.36 4.56 1lfbA1 GLN 53 HB2 -0.00 0.25 0.21 -0.04 2.15 2.57 1lfbA1 GLN 53 HB3 -0.00 -0.10 0.08 -0.04 2.02 1.96 1lfbA1 GLN 53 HG2 0.01 0.12 -0.02 -0.04 2.40 2.47 1lfbA1 GLN 53 HG3 0.01 -0.15 0.07 -0.04 2.39 2.28 1lfbA1 GLN 53 HE21 0.01 -0.04 0.01 -0.04 6.97 6.91 1lfbA1 GLN 53 HE22 0.01 0.03 -0.02 -0.04 7.69 7.66 1lfbA1 ARG 54 H -0.00 0.49 0.22 -0.55 8.46 8.61 1lfbA1 ARG 54 HA -0.01 0.07 0.50 -0.75 4.34 4.14 1lfbA1 ARG 54 HB2 -0.01 0.14 0.22 -0.04 1.90 2.20 1lfbA1 ARG 54 HB3 -0.01 -0.07 0.08 -0.04 1.80 1.76 1lfbA1 ARG 54 HG2 -0.01 -0.02 0.06 -0.04 1.67 1.66 1lfbA1 ARG 54 HG3 -0.01 -0.02 -0.00 -0.04 1.67 1.59 1lfbA1 ARG 54 HD2 -0.03 -0.04 0.00 -0.04 3.22 3.12 1lfbA1 ARG 54 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.16 1lfbA1 GLY 55 H -0.00 0.18 -0.65 -0.55 8.43 7.40 1lfbA1 GLY 55 HA2 -0.00 -0.01 0.20 -0.51 4.01 3.69 1lfbA1 GLY 55 HA3 -0.00 0.01 0.38 -0.51 4.01 3.88 1lfbA1 VAL 56 H -0.00 0.30 -0.31 -0.55 8.24 7.68 1lfbA1 VAL 56 HA -0.00 0.09 0.64 -0.75 4.13 4.10 1lfbA1 VAL 56 HB -0.00 0.05 -0.02 -0.04 2.12 2.11 1lfbA1 VAL 56 HG13 -0.00 -0.03 -0.10 -0.04 0.97 0.80 1lfbA1 VAL 56 HG23 -0.00 0.09 -0.19 -0.04 0.95 0.80 1lfbA1 SER 57 H 0.00 0.12 0.09 -0.55 8.46 8.12 1lfbA1 SER 57 HA 0.00 0.20 0.56 -0.75 4.49 4.50 1lfbA1 SER 57 HB2 0.00 0.11 0.06 -0.04 3.95 4.08 1lfbA1 SER 57 HB3 0.00 -0.06 0.14 -0.04 3.93 3.97 1lfbA1 PRO 58 HA 0.01 0.09 0.45 -0.51 4.44 4.47 1lfbA1 PRO 58 HB2 0.00 -0.01 0.04 -0.04 2.28 2.27 1lfbA1 PRO 58 HB3 0.01 0.02 0.05 -0.04 2.02 2.05 1lfbA1 PRO 58 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 1lfbA1 PRO 58 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1lfbA1 PRO 58 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 1lfbA1 PRO 58 HD3 0.00 0.36 0.12 -0.04 3.65 4.10 1lfbA1 SER 59 H 0.00 0.09 -0.25 -0.55 8.46 7.76 1lfbA1 SER 59 HA 0.00 0.10 0.46 -0.75 4.49 4.30 1lfbA1 SER 59 HB2 0.00 0.03 0.00 -0.04 3.95 3.95 1lfbA1 SER 59 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 1lfbA1 GLN 60 H 0.00 0.26 -0.31 -0.55 8.47 7.87 1lfbA1 GLN 60 HA 0.00 0.12 0.81 -0.75 4.36 4.54 1lfbA1 GLN 60 HB2 0.00 -0.03 0.17 -0.04 2.15 2.25 1lfbA1 GLN 60 HB3 0.00 -0.04 0.24 -0.04 2.02 2.18 1lfbA1 GLN 60 HG2 0.00 0.03 -0.04 -0.04 2.40 2.35 1lfbA1 GLN 60 HG3 0.00 0.02 0.01 -0.04 2.39 2.38 1lfbA1 GLN 60 HE21 -0.00 0.06 -0.06 -0.04 6.97 6.93 1lfbA1 GLN 60 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 1lfbA1 ALA 61 H 0.01 0.46 -0.43 -0.55 8.40 7.90 1lfbA1 ALA 61 HA 0.01 0.11 0.42 -0.75 4.34 4.12 1lfbA1 ALA 61 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 1lfbA1 GLN 62 H 0.00 0.10 -0.23 -0.55 8.47 7.80 1lfbA1 GLN 62 HA 0.01 0.14 0.62 -0.75 4.36 4.37 1lfbA1 GLN 62 HB2 0.00 0.03 0.06 -0.04 2.15 2.20 1lfbA1 GLN 62 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 1lfbA1 GLN 62 HG2 0.00 0.01 -0.02 -0.04 2.40 2.35 1lfbA1 GLN 62 HG3 0.00 0.00 -0.01 -0.04 2.39 2.34 1lfbA1 GLN 62 HE21 0.00 0.01 -0.04 -0.04 6.97 6.89 1lfbA1 GLN 62 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 1lfbA1 GLY 63 H 0.00 0.36 -0.47 -0.55 8.43 7.77 1lfbA1 GLY 63 HA2 -0.00 0.03 0.41 -0.51 4.01 3.93 1lfbA1 GLY 63 HA3 -0.00 0.10 0.27 -0.51 4.01 3.87 1lfbA1 LEU 64 H -0.00 0.16 -0.35 -0.55 8.37 7.63 1lfbA1 LEU 64 HA -0.02 0.02 0.26 -0.75 4.35 3.87 1lfbA1 LEU 64 HB2 0.00 0.07 -0.13 -0.04 1.64 1.54 1lfbA1 LEU 64 HB3 -0.02 -0.03 -0.34 -0.04 1.64 1.21 1lfbA1 LEU 64 HG -0.00 -0.01 0.02 -0.04 1.64 1.60 1lfbA1 LEU 64 HD13 0.00 0.07 0.06 -0.04 0.93 1.02 1lfbA1 LEU 64 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1lfbA1 GLY 65 H 0.00 0.20 -0.45 -0.55 8.43 7.64 1lfbA1 GLY 65 HA2 0.00 0.06 0.24 -0.51 4.01 3.80 1lfbA1 GLY 65 HA3 -0.00 0.06 0.32 -0.51 4.01 3.88 1lfbA1 SER 66 H 0.01 0.14 0.15 -0.55 8.46 8.21 1lfbA1 SER 66 HA 0.05 0.03 0.35 -0.75 4.49 4.16 1lfbA1 SER 66 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 1lfbA1 SER 66 HB3 0.05 0.09 0.02 -0.04 3.93 4.05 1lfbA1 ASN 67 H -0.03 0.28 -0.49 -0.55 8.53 7.75 1lfbA1 ASN 67 HA -0.28 0.03 0.35 -0.75 4.76 4.11 1lfbA1 ASN 67 HB2 -0.12 0.15 0.06 -0.04 2.88 2.94 1lfbA1 ASN 67 HB3 -0.30 0.01 0.19 -0.04 2.79 2.65 1lfbA1 ASN 67 HD21 -0.09 -0.03 0.01 -0.04 7.03 6.88 1lfbA1 ASN 67 HD22 -0.08 0.13 0.05 -0.04 7.74 7.79 1lfbA1 LEU 68 H 0.14 0.41 -0.60 -0.55 8.37 7.77 1lfbA1 LEU 68 HA 0.06 0.03 0.56 -0.75 4.35 4.24 1lfbA1 LEU 68 HB2 0.03 0.04 -0.04 -0.04 1.64 1.63 1lfbA1 LEU 68 HB3 0.05 0.06 0.05 -0.04 1.64 1.76 1lfbA1 LEU 68 HG 0.03 -0.09 -0.34 -0.04 1.64 1.20 1lfbA1 LEU 68 HD13 0.03 0.01 -0.10 -0.04 0.93 0.83 1lfbA1 LEU 68 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.79 1lfbA1 VAL 69 H 0.10 0.15 0.12 -0.55 8.24 8.06 1lfbA1 VAL 69 HA 0.10 0.03 0.35 -0.75 4.13 3.86 1lfbA1 VAL 69 HB 0.14 -0.02 0.22 -0.04 2.12 2.42 1lfbA1 VAL 69 HG13 0.29 -0.01 -0.14 -0.04 0.97 1.07 1lfbA1 VAL 69 HG23 0.16 0.03 -0.02 -0.04 0.95 1.08 1lfbA1 THR 70 H -0.13 0.28 0.35 -0.55 8.28 8.23 1lfbA1 THR 70 HA 0.00 0.12 0.61 -0.75 4.39 4.37 1lfbA1 THR 70 HB -0.04 -0.09 0.13 -0.04 4.32 4.28 1lfbA1 THR 70 HG23 -0.08 0.10 0.09 -0.04 1.22 1.30 1lfbA1 GLU 71 H 0.03 0.20 0.13 -0.55 8.60 8.42 1lfbA1 GLU 71 HA 0.12 0.12 0.40 -0.75 4.29 4.17 1lfbA1 GLU 71 HB2 0.08 0.02 0.01 -0.04 2.09 2.16 1lfbA1 GLU 71 HB3 0.05 0.06 0.10 -0.04 1.99 2.15 1lfbA1 GLU 71 HG2 0.02 0.04 0.01 -0.04 2.34 2.38 1lfbA1 GLU 71 HG3 0.03 -0.06 -0.04 -0.04 2.34 2.22 1lfbA1 VAL 72 H 0.02 0.11 -0.27 -0.55 8.24 7.55 1lfbA1 VAL 72 HA 0.08 0.09 0.40 -0.75 4.13 3.96 1lfbA1 VAL 72 HB -0.01 0.04 0.04 -0.04 2.12 2.15 1lfbA1 VAL 72 HG13 0.02 0.02 0.01 -0.04 0.97 0.97 1lfbA1 VAL 72 HG23 -0.02 0.00 0.03 -0.04 0.95 0.93 1lfbA1 ARG 73 H 0.04 0.25 -0.30 -0.55 8.46 7.90 1lfbA1 ARG 73 HA 0.18 0.06 0.22 -0.75 4.34 4.05 1lfbA1 ARG 73 HB2 -0.07 0.12 0.08 -0.04 1.90 1.99 1lfbA1 ARG 73 HB3 -0.08 0.03 0.00 -0.04 1.80 1.72 1lfbA1 ARG 73 HG2 -0.15 -0.07 -0.08 -0.04 1.67 1.34 1lfbA1 ARG 73 HG3 -0.33 -0.06 0.07 -0.04 1.67 1.30 1lfbA1 ARG 73 HD2 -0.97 0.02 -0.04 -0.04 3.22 2.19 1lfbA1 ARG 73 HD3 -0.44 0.03 -0.02 -0.04 3.22 2.75 1lfbA1 VAL 74 H 0.26 0.20 -0.36 -0.55 8.24 7.79 1lfbA1 VAL 74 HA 0.23 0.07 0.38 -0.75 4.13 4.05 1lfbA1 VAL 74 HB 0.22 0.04 0.07 -0.04 2.12 2.40 1lfbA1 VAL 74 HG13 0.28 0.02 -0.15 -0.04 0.97 1.08 1lfbA1 VAL 74 HG23 0.19 0.00 -0.14 -0.04 0.95 0.97 1lfbA1 TYR 75 H 0.33 0.46 -0.17 -0.55 8.29 8.36 1lfbA1 TYR 75 HA 0.23 0.03 0.35 -0.75 4.56 4.42 1lfbA1 TYR 75 HB2 0.10 -0.01 0.12 -0.04 3.06 3.23 1lfbA1 TYR 75 HB3 0.11 0.13 0.24 -0.04 2.98 3.42 1lfbA1 TYR 75 HD2 0.07 0.01 -0.08 -0.04 7.15 7.11 1lfbA1 TYR 75 HE2 0.04 0.01 -0.03 -0.04 6.85 6.82 1lfbA1 ASN 76 H 0.36 0.67 0.02 -0.55 8.53 9.03 1lfbA1 ASN 76 HA 0.15 -0.02 0.33 -0.75 4.76 4.46 1lfbA1 ASN 76 HB2 0.23 0.05 0.09 -0.04 2.88 3.21 1lfbA1 ASN 76 HB3 0.15 -0.01 -0.02 -0.04 2.79 2.87 1lfbA1 ASN 76 HD21 0.10 -0.02 -0.02 -0.04 7.03 7.04 1lfbA1 ASN 76 HD22 0.11 0.02 -0.03 -0.04 7.74 7.80 1lfbA1 TRP 77 H 0.35 0.59 -0.25 -0.55 7.97 8.11 1lfbA1 TRP 77 HA -0.14 -0.04 0.29 -0.75 4.62 3.97 1lfbA1 TRP 77 HB2 -0.23 0.07 0.13 -0.04 3.23 3.15 1lfbA1 TRP 77 HB3 -0.46 0.15 0.14 -0.04 3.23 3.02 1lfbA1 TRP 77 HD1 -0.94 -0.02 -0.02 -0.04 7.22 6.20 1lfbA1 TRP 77 HE1 -0.90 -0.03 -0.04 -0.04 10.20 9.19 1lfbA1 TRP 77 HE3 -2.00 0.07 -0.28 -0.04 7.59 5.34 1lfbA1 TRP 77 HZ2 -2.40 -0.02 -0.05 -0.04 7.44 4.94 1lfbA1 TRP 77 HZ3 -0.76 0.03 -0.08 -0.04 7.13 6.28 1lfbA1 TRP 77 HH2 -1.07 -0.01 -0.19 -0.04 7.19 5.88 1lfbA1 PHE 78 H 0.29 0.48 -0.19 -0.55 8.34 8.36 1lfbA1 PHE 78 HA 0.17 0.00 0.38 -0.75 4.62 4.43 1lfbA1 PHE 78 HB2 -0.01 0.10 0.26 -0.04 3.15 3.46 1lfbA1 PHE 78 HB3 0.02 0.09 0.12 -0.04 3.06 3.25 1lfbA1 PHE 78 HD2 0.26 0.12 0.04 -0.04 7.28 7.66 1lfbA1 PHE 78 HE2 0.17 -0.05 0.01 -0.04 7.38 7.46 1lfbA1 PHE 78 HZ -0.07 0.00 0.02 -0.04 7.32 7.22 1lfbA1 ALA 79 H -0.07 0.58 0.07 -0.55 8.40 8.43 1lfbA1 ALA 79 HA -0.07 -0.01 0.33 -0.75 4.34 3.83 1lfbA1 ALA 79 HB3 -0.14 0.01 0.14 -0.04 1.41 1.39 1lfbA1 ASN 80 H -0.09 0.78 -0.13 -0.55 8.53 8.55 1lfbA1 ASN 80 HA -0.07 -0.03 0.23 -0.75 4.76 4.13 1lfbA1 ASN 80 HB2 -0.05 0.03 0.06 -0.04 2.88 2.88 1lfbA1 ASN 80 HB3 -0.21 0.07 0.01 -0.04 2.79 2.61 1lfbA1 ASN 80 HD21 -0.07 -0.02 -0.02 -0.04 7.03 6.88 1lfbA1 ASN 80 HD22 -0.17 0.04 -0.17 -0.04 7.74 7.40 1lfbA1 ARG 81 H -0.35 0.64 -0.06 -0.55 8.46 8.14 1lfbA1 ARG 81 HA -0.42 -0.02 0.61 -0.75 4.34 3.75 1lfbA1 ARG 81 HB2 -1.02 0.42 0.26 -0.04 1.90 1.52 1lfbA1 ARG 81 HB3 -0.61 -0.01 0.05 -0.04 1.80 1.19 1lfbA1 ARG 81 HG2 -2.40 -0.05 -0.01 -0.04 1.67 -0.83 1lfbA1 ARG 81 HG3 -0.96 -0.03 0.04 -0.04 1.67 0.68 1lfbA1 ARG 81 HD2 -0.75 -0.05 -0.00 -0.04 3.22 2.37 1lfbA1 ARG 81 HD3 -0.61 0.01 0.02 -0.04 3.22 2.59 1lfbA1 ARG 82 H -0.02 0.63 -0.07 -0.55 8.46 8.45 1lfbA1 ARG 82 HA 0.08 0.01 0.59 -0.75 4.34 4.26 1lfbA1 ARG 82 HB2 0.00 0.21 0.22 -0.04 1.90 2.29 1lfbA1 ARG 82 HB3 -0.00 -0.10 0.04 -0.04 1.80 1.70 1lfbA1 ARG 82 HG2 0.04 -0.09 0.05 -0.04 1.67 1.63 1lfbA1 ARG 82 HG3 0.15 0.20 0.06 -0.04 1.67 2.05 1lfbA1 ARG 82 HD2 -0.03 -0.10 -0.03 -0.04 3.22 3.02 1lfbA1 ARG 82 HD3 -0.02 0.19 -0.06 -0.04 3.22 3.29 1lfbA1 LYS 83 H -0.05 0.48 0.02 -0.55 8.42 8.31 1lfbA1 LYS 83 HA -0.02 -0.01 0.43 -0.75 4.32 3.96 1lfbA1 LYS 83 HB2 -0.06 0.26 0.20 -0.04 1.87 2.22 1lfbA1 LYS 83 HB3 -0.03 -0.00 -0.08 -0.04 1.79 1.64 1lfbA1 LYS 83 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 1lfbA1 LYS 83 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 1lfbA1 LYS 83 HD2 -0.03 0.01 0.05 -0.04 1.69 1.68 1lfbA1 LYS 83 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 1lfbA1 LYS 83 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1lfbA1 LYS 83 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1lfbA1 GLU 84 H -0.10 0.33 -0.39 -0.55 8.60 7.89 1lfbA1 GLU 84 HA -0.03 0.02 0.18 -0.75 4.29 3.70 1lfbA1 GLU 84 HB2 -0.14 0.17 0.11 -0.04 2.09 2.19 1lfbA1 GLU 84 HB3 -0.08 -0.08 0.07 -0.04 1.99 1.86 1lfbA1 GLU 84 HG2 -0.06 -0.06 0.01 -0.04 2.34 2.18 1lfbA1 GLU 84 HG3 -0.10 0.10 0.10 -0.04 2.34 2.40 1lfbA1 GLU 85 H -0.09 0.34 -0.39 -0.55 8.60 7.91 1lfbA1 GLU 85 HA -0.43 0.08 0.86 -0.75 4.29 4.04 1lfbA1 GLU 85 HB2 -0.07 0.10 0.16 -0.04 2.09 2.24 1lfbA1 GLU 85 HB3 -0.19 -0.06 0.02 -0.04 1.99 1.72 1lfbA1 GLU 85 HG2 -0.24 -0.04 0.09 -0.04 2.34 2.11 1lfbA1 GLU 85 HG3 -0.11 0.01 0.00 -0.04 2.34 2.20 1lfbA1 ALA 86 H -0.07 0.45 -0.04 -0.55 8.40 8.20 1lfbA1 ALA 86 HA -0.03 -0.02 0.60 -0.75 4.34 4.14 1lfbA1 ALA 86 HB3 0.00 -0.01 0.23 -0.04 1.41 1.58 1lfbA1 PHE 87 H 0.14 0.37 0.15 -0.55 8.34 8.45 1lfbA1 PHE 87 HA 0.01 0.17 0.91 -0.75 4.62 4.96 1lfbA1 PHE 87 HB2 0.01 -0.25 0.09 -0.04 3.15 2.96 1lfbA1 PHE 87 HB3 -0.00 0.11 -0.32 -0.04 3.06 2.81 1lfbA1 PHE 87 HD2 0.00 -0.03 -0.03 -0.04 7.28 7.18 1lfbA1 PHE 87 HE2 0.00 -0.07 0.02 -0.04 7.38 7.29 1lfbA1 PHE 87 HZ 0.03 -0.08 0.02 -0.04 7.32 7.25 1lfbA1 ARG 88 H -0.01 0.06 0.04 -0.55 8.46 8.00 1lfbA1 ARG 88 HA 0.01 0.12 0.61 -0.75 4.34 4.32 1lfbA1 ARG 88 HB2 -0.03 -0.12 0.19 -0.04 1.90 1.90 1lfbA1 ARG 88 HB3 0.01 0.02 0.04 -0.04 1.80 1.82 1lfbA1 ARG 88 HG2 -0.16 0.06 -0.04 -0.04 1.67 1.49 1lfbA1 ARG 88 HG3 -0.04 -0.03 0.05 -0.04 1.67 1.61 1lfbA1 ARG 88 HD2 -0.01 0.01 0.01 -0.04 3.22 3.18 1lfbA1 ARG 88 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 1lfbA1 HIS 89 H -0.07 0.02 0.05 -0.55 8.41 7.86 1lfbA1 HIS 89 HA -0.15 -0.12 0.21 -0.75 4.63 3.80 1lfbA1 HIS 89 HB2 -0.40 -0.17 -0.20 -0.04 3.26 2.45 1lfbA1 HIS 89 HB3 -0.78 0.21 -0.26 -0.04 3.20 2.34 1lfbA1 HIS 89 HD2 -0.19 0.08 0.02 -0.04 6.97 6.85 1lfbA1 HIS 89 HE1 -0.06 -0.06 0.01 -0.04 7.75 7.59