============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 38 1.040 -7.265 -15.069 -10.941 -99.200 -91.000 TRP6 38 1.020 -5.327 -13.836 -11.549 -99.200 -91.000 PHE 43 1.000 -15.831 -9.462 -19.195 -99.200 -91.000 PHE 44 1.000 -12.051 -2.985 -18.400 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ifpA1 MET 1 HA -0.00 0.05 0.16 -0.75 4.52 3.98 1ifpA1 MET 1 HB2 -0.00 0.01 0.05 -0.04 2.15 2.16 1ifpA1 MET 1 HB3 -0.00 -0.25 0.12 -0.04 2.03 1.86 1ifpA1 MET 1 HG2 -0.00 0.04 0.08 -0.04 2.63 2.70 1ifpA1 MET 1 HG3 -0.00 0.06 0.05 -0.04 2.56 2.64 1ifpA1 MET 1 HE3 -0.00 -0.02 0.05 -0.04 2.10 2.10 1ifpA1 GLN 2 H -0.00 0.18 0.10 -0.55 8.47 8.21 1ifpA1 GLN 2 HA -0.00 0.06 0.45 -0.75 4.36 4.13 1ifpA1 GLN 2 HB2 -0.00 0.00 0.16 -0.04 2.15 2.27 1ifpA1 GLN 2 HB3 -0.00 0.03 -0.02 -0.04 2.02 1.99 1ifpA1 GLN 2 HG2 -0.00 0.02 0.07 -0.04 2.40 2.45 1ifpA1 GLN 2 HG3 -0.00 0.05 0.05 -0.04 2.39 2.45 1ifpA1 GLN 2 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 1ifpA1 GLN 2 HE22 -0.00 0.04 0.02 -0.04 7.69 7.71 1ifpA1 SER 3 H -0.00 0.07 -0.27 -0.55 8.46 7.71 1ifpA1 SER 3 HA -0.00 0.04 0.19 -0.75 4.49 3.96 1ifpA1 SER 3 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 1ifpA1 SER 3 HB3 -0.00 0.06 0.01 -0.04 3.93 3.96 1ifpA1 VAL 4 H -0.00 0.24 -0.35 -0.55 8.24 7.58 1ifpA1 VAL 4 HA -0.00 0.00 0.17 -0.75 4.13 3.55 1ifpA1 VAL 4 HB -0.00 0.19 0.18 -0.04 2.12 2.45 1ifpA1 VAL 4 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.87 1ifpA1 VAL 4 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.94 1ifpA1 ILE 5 H -0.00 0.27 -0.06 -0.55 8.25 7.90 1ifpA1 ILE 5 HA -0.00 -0.00 0.22 -0.75 4.18 3.65 1ifpA1 ILE 5 HB -0.00 -0.02 0.26 -0.04 1.89 2.10 1ifpA1 ILE 5 HG12 -0.00 0.15 0.11 -0.04 1.49 1.71 1ifpA1 ILE 5 HG13 -0.00 -0.01 0.04 -0.04 1.21 1.21 1ifpA1 ILE 5 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.86 1ifpA1 ILE 5 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 1ifpA1 THR 6 H -0.00 0.39 0.13 -0.55 8.28 8.26 1ifpA1 THR 6 HA -0.00 -0.01 0.28 -0.75 4.39 3.91 1ifpA1 THR 6 HB -0.00 0.07 0.02 -0.04 4.32 4.37 1ifpA1 THR 6 HG23 -0.00 -0.00 -0.01 -0.04 1.22 1.16 1ifpA1 ASP 7 H -0.00 0.49 -0.44 -0.55 8.40 7.90 1ifpA1 ASP 7 HA -0.00 0.00 0.75 -0.75 4.63 4.63 1ifpA1 ASP 7 HB2 -0.00 0.25 0.05 -0.04 2.71 2.97 1ifpA1 ASP 7 HB3 -0.00 -0.08 0.06 -0.04 2.70 2.64 1ifpA1 VAL 8 H -0.00 0.65 0.20 -0.55 8.24 8.54 1ifpA1 VAL 8 HA -0.00 0.05 0.68 -0.75 4.13 4.11 1ifpA1 VAL 8 HB -0.00 0.05 0.17 -0.04 2.12 2.30 1ifpA1 VAL 8 HG13 -0.00 -0.03 0.03 -0.04 0.97 0.92 1ifpA1 VAL 8 HG23 -0.00 0.15 0.06 -0.04 0.95 1.12 1ifpA1 THR 9 H -0.00 0.55 -0.07 -0.55 8.28 8.21 1ifpA1 THR 9 HA -0.00 0.01 0.38 -0.75 4.39 4.02 1ifpA1 THR 9 HB -0.00 0.21 0.13 -0.04 4.32 4.61 1ifpA1 THR 9 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.08 1ifpA1 GLY 10 H -0.00 0.49 -0.01 -0.55 8.43 8.36 1ifpA1 GLY 10 HA2 -0.00 0.01 0.43 -0.51 4.01 3.94 1ifpA1 GLY 10 HA3 -0.00 0.09 0.29 -0.51 4.01 3.88 1ifpA1 GLN 11 H -0.00 0.24 -0.71 -0.55 8.47 7.45 1ifpA1 GLN 11 HA -0.00 0.10 0.83 -0.75 4.36 4.54 1ifpA1 GLN 11 HB2 -0.00 0.19 0.14 -0.04 2.15 2.43 1ifpA1 GLN 11 HB3 -0.00 -0.06 -0.01 -0.04 2.02 1.91 1ifpA1 GLN 11 HG2 -0.00 0.15 0.02 -0.04 2.40 2.54 1ifpA1 GLN 11 HG3 -0.00 -0.01 0.03 -0.04 2.39 2.37 1ifpA1 GLN 11 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.87 1ifpA1 GLN 11 HE22 -0.00 0.04 -0.10 -0.04 7.69 7.59 1ifpA1 LEU 12 H -0.00 0.50 0.17 -0.55 8.37 8.49 1ifpA1 LEU 12 HA -0.00 -0.00 0.34 -0.75 4.35 3.93 1ifpA1 LEU 12 HB2 -0.00 0.02 0.20 -0.04 1.64 1.83 1ifpA1 LEU 12 HB3 -0.00 -0.03 0.02 -0.04 1.64 1.59 1ifpA1 LEU 12 HG -0.00 0.13 0.07 -0.04 1.64 1.80 1ifpA1 LEU 12 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 1ifpA1 LEU 12 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.87 1ifpA1 THR 13 H -0.00 0.48 -0.34 -0.55 8.28 7.87 1ifpA1 THR 13 HA -0.00 0.07 0.64 -0.75 4.39 4.34 1ifpA1 THR 13 HB -0.00 0.03 0.09 -0.04 4.32 4.40 1ifpA1 THR 13 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.14 1ifpA1 ALA 14 H -0.00 0.25 -0.15 -0.55 8.40 7.95 1ifpA1 ALA 14 HA -0.00 -0.03 0.33 -0.75 4.34 3.89 1ifpA1 ALA 14 HB3 -0.00 0.03 0.20 -0.04 1.41 1.61 1ifpA1 VAL 15 H -0.00 0.64 -0.30 -0.55 8.24 8.02 1ifpA1 VAL 15 HA -0.00 0.05 0.58 -0.75 4.13 4.00 1ifpA1 VAL 15 HB -0.00 0.11 0.00 -0.04 2.12 2.19 1ifpA1 VAL 15 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 1ifpA1 VAL 15 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.88 1ifpA1 GLN 16 H -0.00 0.47 -0.20 -0.55 8.47 8.19 1ifpA1 GLN 16 HA -0.00 -0.01 0.39 -0.75 4.36 3.98 1ifpA1 GLN 16 HB2 -0.00 0.25 0.30 -0.04 2.15 2.66 1ifpA1 GLN 16 HB3 -0.00 -0.08 0.05 -0.04 2.02 1.95 1ifpA1 GLN 16 HG2 -0.00 -0.07 0.13 -0.04 2.40 2.42 1ifpA1 GLN 16 HG3 -0.00 0.28 0.28 -0.04 2.39 2.91 1ifpA1 GLN 16 HE21 0.00 -0.03 0.02 -0.04 6.97 6.92 1ifpA1 GLN 16 HE22 -0.00 0.04 0.02 -0.04 7.69 7.71 1ifpA1 ALA 17 H -0.00 0.36 -0.10 -0.55 8.40 8.12 1ifpA1 ALA 17 HA 0.00 -0.02 0.27 -0.75 4.34 3.84 1ifpA1 ALA 17 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 1ifpA1 ASP 18 H -0.00 0.27 -0.48 -0.55 8.40 7.64 1ifpA1 ASP 18 HA -0.00 -0.01 0.36 -0.75 4.63 4.23 1ifpA1 ASP 18 HB2 -0.00 0.16 0.16 -0.04 2.71 2.99 1ifpA1 ASP 18 HB3 -0.00 -0.06 0.03 -0.04 2.70 2.63 1ifpA1 ILE 19 H -0.00 0.55 0.06 -0.55 8.25 8.31 1ifpA1 ILE 19 HA -0.00 -0.00 0.52 -0.75 4.18 3.94 1ifpA1 ILE 19 HB -0.00 0.07 0.27 -0.04 1.89 2.19 1ifpA1 ILE 19 HG12 -0.00 -0.05 0.06 -0.04 1.49 1.46 1ifpA1 ILE 19 HG13 -0.00 0.28 0.11 -0.04 1.21 1.56 1ifpA1 ILE 19 HG23 -0.00 -0.02 -0.01 -0.04 0.93 0.85 1ifpA1 ILE 19 HD13 -0.00 -0.02 -0.02 -0.04 0.88 0.80 1ifpA1 THR 20 H -0.00 0.64 0.03 -0.55 8.28 8.41 1ifpA1 THR 20 HA -0.00 -0.03 0.35 -0.75 4.39 3.95 1ifpA1 THR 20 HB -0.00 0.09 0.02 -0.04 4.32 4.38 1ifpA1 THR 20 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 1ifpA1 THR 21 H -0.00 0.71 -0.15 -0.55 8.28 8.29 1ifpA1 THR 21 HA 0.00 -0.03 0.53 -0.75 4.39 4.14 1ifpA1 THR 21 HB -0.00 0.10 0.10 -0.04 4.32 4.48 1ifpA1 THR 21 HG23 0.00 -0.03 0.03 -0.04 1.22 1.18 1ifpA1 ILE 22 H -0.00 0.55 -0.16 -0.55 8.25 8.09 1ifpA1 ILE 22 HA -0.00 0.03 0.64 -0.75 4.18 4.09 1ifpA1 ILE 22 HB -0.00 0.17 0.27 -0.04 1.89 2.29 1ifpA1 ILE 22 HG12 -0.00 0.06 0.05 -0.04 1.49 1.56 1ifpA1 ILE 22 HG13 -0.00 -0.04 0.05 -0.04 1.21 1.18 1ifpA1 ILE 22 HG23 -0.00 -0.03 -0.04 -0.04 0.93 0.81 1ifpA1 ILE 22 HD13 -0.00 -0.02 0.04 -0.04 0.88 0.86 1ifpA1 GLY 23 H -0.00 0.47 -0.02 -0.55 8.43 8.34 1ifpA1 GLY 23 HA2 -0.00 -0.00 0.34 -0.51 4.01 3.83 1ifpA1 GLY 23 HA3 -0.00 0.03 0.32 -0.51 4.01 3.85 1ifpA1 GLY 24 H -0.00 0.57 -0.06 -0.55 8.43 8.39 1ifpA1 GLY 24 HA2 0.00 -0.03 0.38 -0.51 4.01 3.85 1ifpA1 GLY 24 HA3 0.00 0.08 0.33 -0.51 4.01 3.92 1ifpA1 ALA 25 H -0.00 0.40 -0.23 -0.55 8.40 8.03 1ifpA1 ALA 25 HA -0.00 -0.03 0.33 -0.75 4.34 3.88 1ifpA1 ALA 25 HB3 -0.00 0.05 0.13 -0.04 1.41 1.55 1ifpA1 ILE 26 H -0.00 0.46 -0.20 -0.55 8.25 7.96 1ifpA1 ILE 26 HA -0.01 0.02 0.47 -0.75 4.18 3.91 1ifpA1 ILE 26 HB -0.01 0.13 0.19 -0.04 1.89 2.16 1ifpA1 ILE 26 HG12 -0.01 -0.04 0.04 -0.04 1.49 1.44 1ifpA1 ILE 26 HG13 -0.00 0.12 0.05 -0.04 1.21 1.34 1ifpA1 ILE 26 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1ifpA1 ILE 26 HD13 -0.01 -0.02 -0.00 -0.04 0.88 0.81 1ifpA1 ILE 27 H -0.00 0.64 0.04 -0.55 8.25 8.38 1ifpA1 ILE 27 HA -0.01 -0.06 0.41 -0.75 4.18 3.77 1ifpA1 ILE 27 HB -0.00 0.16 0.20 -0.04 1.89 2.20 1ifpA1 ILE 27 HG12 -0.01 -0.06 0.07 -0.04 1.49 1.45 1ifpA1 ILE 27 HG13 -0.00 0.12 0.06 -0.04 1.21 1.35 1ifpA1 ILE 27 HG23 -0.00 -0.03 -0.08 -0.04 0.93 0.79 1ifpA1 ILE 27 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 1ifpA1 VAL 28 H -0.00 0.53 -0.25 -0.55 8.24 7.97 1ifpA1 VAL 28 HA 0.00 -0.02 0.32 -0.75 4.13 3.67 1ifpA1 VAL 28 HB 0.00 0.14 0.08 -0.04 2.12 2.31 1ifpA1 VAL 28 HG13 0.01 -0.02 0.04 -0.04 0.97 0.96 1ifpA1 VAL 28 HG23 0.00 0.06 0.02 -0.04 0.95 1.00 1ifpA1 LEU 29 H -0.01 0.61 -0.43 -0.55 8.37 8.00 1ifpA1 LEU 29 HA -0.01 0.03 0.48 -0.75 4.35 4.10 1ifpA1 LEU 29 HB2 -0.01 0.39 0.21 -0.04 1.64 2.19 1ifpA1 LEU 29 HB3 -0.01 -0.09 -0.03 -0.04 1.64 1.47 1ifpA1 LEU 29 HG -0.01 -0.03 0.07 -0.04 1.64 1.62 1ifpA1 LEU 29 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 1ifpA1 LEU 29 HD23 -0.00 0.01 0.06 -0.04 0.89 0.92 1ifpA1 ALA 30 H -0.01 0.43 0.03 -0.55 8.40 8.30 1ifpA1 ALA 30 HA -0.03 0.04 0.57 -0.75 4.34 4.16 1ifpA1 ALA 30 HB3 -0.02 0.03 0.18 -0.04 1.41 1.55 1ifpA1 ALA 31 H -0.01 0.61 0.01 -0.55 8.40 8.46 1ifpA1 ALA 31 HA 0.00 -0.00 0.26 -0.75 4.34 3.85 1ifpA1 ALA 31 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 1ifpA1 VAL 32 H -0.01 0.24 -0.61 -0.55 8.24 7.32 1ifpA1 VAL 32 HA 0.01 0.07 0.85 -0.75 4.13 4.31 1ifpA1 VAL 32 HB -0.00 0.10 0.20 -0.04 2.12 2.37 1ifpA1 VAL 32 HG13 0.00 -0.02 -0.00 -0.04 0.97 0.90 1ifpA1 VAL 32 HG23 0.01 0.00 0.03 -0.04 0.95 0.95 1ifpA1 VAL 33 H -0.03 0.57 -0.06 -0.55 8.24 8.17 1ifpA1 VAL 33 HA -0.04 0.01 0.58 -0.75 4.13 3.92 1ifpA1 VAL 33 HB -0.06 0.08 0.29 -0.04 2.12 2.38 1ifpA1 VAL 33 HG13 -0.07 -0.03 0.05 -0.04 0.97 0.89 1ifpA1 VAL 33 HG23 -0.03 0.18 0.12 -0.04 0.95 1.17 1ifpA1 LEU 34 H -0.07 0.46 -0.22 -0.55 8.37 8.00 1ifpA1 LEU 34 HA -0.24 0.01 0.37 -0.75 4.35 3.73 1ifpA1 LEU 34 HB2 -0.09 0.09 -0.01 -0.04 1.64 1.60 1ifpA1 LEU 34 HB3 -0.19 0.00 0.03 -0.04 1.64 1.44 1ifpA1 LEU 34 HG -0.18 0.01 -0.04 -0.04 1.64 1.38 1ifpA1 LEU 34 HD13 -0.63 -0.00 0.00 -0.04 0.93 0.25 1ifpA1 LEU 34 HD23 -0.35 -0.02 -0.10 -0.04 0.89 0.38 1ifpA1 GLY 35 H -0.00 0.15 -0.76 -0.55 8.43 7.28 1ifpA1 GLY 35 HA2 0.12 0.10 0.79 -0.51 4.01 4.51 1ifpA1 GLY 35 HA3 0.05 0.06 0.42 -0.51 4.01 4.03 1ifpA1 ILE 36 H 0.01 0.54 0.10 -0.55 8.25 8.35 1ifpA1 ILE 36 HA 0.02 0.00 0.16 -0.75 4.18 3.60 1ifpA1 ILE 36 HB -0.02 0.12 0.17 -0.04 1.89 2.12 1ifpA1 ILE 36 HG12 -0.00 -0.03 0.07 -0.04 1.49 1.48 1ifpA1 ILE 36 HG13 0.00 0.01 0.12 -0.04 1.21 1.30 1ifpA1 ILE 36 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.75 1ifpA1 ILE 36 HD13 -0.01 -0.00 0.04 -0.04 0.88 0.86 1ifpA1 ARG 37 H -0.04 0.36 -0.21 -0.55 8.46 8.02 1ifpA1 ARG 37 HA -0.00 0.18 1.34 -0.75 4.34 5.10 1ifpA1 ARG 37 HB2 -0.15 0.06 0.06 -0.04 1.90 1.84 1ifpA1 ARG 37 HB3 -0.09 -0.05 0.09 -0.04 1.80 1.71 1ifpA1 ARG 37 HG2 -0.05 -0.02 -0.01 -0.04 1.67 1.55 1ifpA1 ARG 37 HG3 -0.05 -0.00 -0.13 -0.04 1.67 1.44 1ifpA1 ARG 37 HD2 -0.06 -0.02 0.01 -0.04 3.22 3.11 1ifpA1 ARG 37 HD3 -0.10 0.01 -0.02 -0.04 3.22 3.07 1ifpA1 TRP 38 H 0.14 0.41 -0.06 -0.55 7.97 7.91 1ifpA1 TRP 38 HA 0.02 0.03 0.48 -0.75 4.62 4.39 1ifpA1 TRP 38 HB2 0.02 0.21 0.11 -0.04 3.23 3.53 1ifpA1 TRP 38 HB3 0.03 -0.03 -0.17 -0.04 3.23 3.02 1ifpA1 TRP 38 HD1 0.01 0.11 0.09 -0.04 7.22 7.38 1ifpA1 TRP 38 HE1 0.01 -0.03 0.02 -0.04 10.20 10.15 1ifpA1 TRP 38 HE3 0.02 -0.01 0.10 -0.04 7.59 7.66 1ifpA1 TRP 38 HZ2 0.01 -0.02 0.00 -0.04 7.44 7.39 1ifpA1 TRP 38 HZ3 0.01 -0.00 0.01 -0.04 7.13 7.11 1ifpA1 TRP 38 HH2 0.01 -0.01 0.00 -0.04 7.19 7.15 1ifpA1 ILE 39 H 0.20 0.25 -0.32 -0.55 8.25 7.84 1ifpA1 ILE 39 HA 0.19 0.08 0.59 -0.75 4.18 4.29 1ifpA1 ILE 39 HB 0.08 0.09 0.00 -0.04 1.89 2.02 1ifpA1 ILE 39 HG12 0.13 -0.03 0.01 -0.04 1.49 1.56 1ifpA1 ILE 39 HG13 0.15 0.15 0.03 -0.04 1.21 1.51 1ifpA1 ILE 39 HG23 0.09 -0.01 -0.12 -0.04 0.93 0.85 1ifpA1 ILE 39 HD13 0.08 -0.02 -0.04 -0.04 0.88 0.86 1ifpA1 LYS 40 H 0.06 0.23 -0.21 -0.55 8.42 7.95 1ifpA1 LYS 40 HA -0.13 0.02 0.26 -0.75 4.32 3.72 1ifpA1 LYS 40 HB2 0.02 0.03 0.11 -0.04 1.87 2.00 1ifpA1 LYS 40 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.74 1ifpA1 LYS 40 HG2 -0.06 -0.03 0.11 -0.04 1.46 1.45 1ifpA1 LYS 40 HG3 -0.00 0.11 0.27 -0.04 1.46 1.80 1ifpA1 LYS 40 HD2 -0.05 -0.05 0.05 -0.04 1.69 1.59 1ifpA1 LYS 40 HD3 -0.04 -0.01 0.06 -0.04 1.68 1.65 1ifpA1 LYS 40 HE2 -0.05 -0.05 0.05 -0.04 2.99 2.90 1ifpA1 LYS 40 HE3 -0.03 0.02 0.22 -0.04 2.99 3.16 1ifpA1 ALA 41 H 0.15 0.27 -0.25 -0.55 8.40 8.03 1ifpA1 ALA 41 HA 0.17 -0.04 0.29 -0.75 4.34 4.00 1ifpA1 ALA 41 HB3 0.24 0.06 0.10 -0.04 1.41 1.77 1ifpA1 GLN 42 H 0.24 0.29 -0.38 -0.55 8.47 8.08 1ifpA1 GLN 42 HA 0.13 -0.02 0.10 -0.75 4.36 3.81 1ifpA1 GLN 42 HB2 0.30 0.15 0.12 -0.04 2.15 2.69 1ifpA1 GLN 42 HB3 0.10 -0.07 0.08 -0.04 2.02 2.08 1ifpA1 GLN 42 HG2 0.16 0.26 0.19 -0.04 2.40 2.97 1ifpA1 GLN 42 HG3 0.12 -0.08 0.09 -0.04 2.39 2.47 1ifpA1 GLN 42 HE21 -0.16 -0.06 0.00 -0.04 6.97 6.71 1ifpA1 GLN 42 HE22 -0.09 0.01 -0.02 -0.04 7.69 7.55 1ifpA1 PHE 43 H 0.58 0.38 -0.32 -0.55 8.34 8.43 1ifpA1 PHE 43 HA -0.01 -0.03 0.46 -0.75 4.62 4.29 1ifpA1 PHE 43 HB2 0.19 0.21 0.18 -0.04 3.15 3.69 1ifpA1 PHE 43 HB3 -0.15 -0.10 -0.05 -0.04 3.06 2.73 1ifpA1 PHE 43 HD2 0.00 0.02 0.00 -0.04 7.28 7.26 1ifpA1 PHE 43 HE2 0.02 -0.03 -0.03 -0.04 7.38 7.30 1ifpA1 PHE 43 HZ 0.02 -0.04 -0.03 -0.04 7.32 7.23 1ifpA1 PHE 44 H 0.54 0.23 0.04 -0.55 8.34 8.60 1ifpA1 PHE 44 HA 0.08 0.07 0.40 -0.75 4.62 4.43 1ifpA1 PHE 44 HB2 0.09 0.10 0.11 -0.04 3.15 3.41 1ifpA1 PHE 44 HB3 0.06 -0.05 0.07 -0.04 3.06 3.10 1ifpA1 PHE 44 HD2 0.08 0.08 0.02 -0.04 7.28 7.42 1ifpA1 PHE 44 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.33 1ifpA1 PHE 44 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.27