============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 5 0.900 13.208 42.144 29.549 -99.200 -91.000 TYR 14 0.840 24.795 26.868 32.681 -99.200 -91.000 HIS 31 0.900 6.646 22.313 30.524 -99.200 -91.000 HIS 41 0.900 16.474 24.467 16.493 -99.200 -91.000 PHE 85 1.000 14.614 35.549 13.735 -99.200 -91.000 HIS 95 0.900 2.602 27.656 16.926 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fvhA1 LEU 3 H -0.00 0.27 0.09 -0.55 8.37 8.18 2fvhA1 LEU 3 HA 0.00 0.13 1.00 -0.75 4.35 4.73 2fvhA1 LEU 3 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 2fvhA1 LEU 3 HB3 0.01 -0.07 -0.06 -0.04 1.64 1.48 2fvhA1 LEU 3 HG 0.00 0.02 -0.17 -0.04 1.64 1.45 2fvhA1 LEU 3 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.79 2fvhA1 LEU 3 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 2fvhA1 THR 4 H 0.01 0.10 0.16 -0.55 8.28 8.00 2fvhA1 THR 4 HA -0.01 0.22 0.51 -0.75 4.39 4.36 2fvhA1 THR 4 HB -0.04 0.03 0.14 -0.04 4.32 4.41 2fvhA1 THR 4 HG23 -0.01 0.05 0.06 -0.04 1.22 1.27 2fvhA1 PRO 5 HA 0.03 0.12 0.48 -0.51 4.44 4.56 2fvhA1 PRO 5 HB2 0.02 -0.03 0.10 -0.04 2.28 2.33 2fvhA1 PRO 5 HB3 0.05 0.08 0.08 -0.04 2.02 2.18 2fvhA1 PRO 5 HG2 -0.03 0.07 0.11 -0.04 2.03 2.14 2fvhA1 PRO 5 HG3 0.00 0.10 0.12 -0.04 2.03 2.21 2fvhA1 PRO 5 HD2 -0.05 0.07 0.24 -0.04 3.68 3.90 2fvhA1 PRO 5 HD3 -0.02 0.22 0.22 -0.04 3.65 4.04 2fvhA1 HIS 6 H 0.08 0.13 -0.19 -0.55 8.41 7.88 2fvhA1 HIS 6 HA 0.00 0.10 0.34 -0.75 4.63 4.32 2fvhA1 HIS 6 HB2 0.00 -0.03 0.08 -0.04 3.26 3.27 2fvhA1 HIS 6 HB3 0.00 0.06 -0.04 -0.04 3.20 3.18 2fvhA1 HIS 6 HD2 0.00 -0.04 -0.09 -0.04 6.97 6.80 2fvhA1 HIS 6 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 2fvhA1 GLU 7 H 0.08 0.05 -0.18 -0.55 8.60 8.01 2fvhA1 GLU 7 HA 0.04 0.07 0.49 -0.75 4.29 4.14 2fvhA1 GLU 7 HB2 0.03 -0.01 0.17 -0.04 2.09 2.23 2fvhA1 GLU 7 HB3 0.02 0.07 0.05 -0.04 1.99 2.08 2fvhA1 GLU 7 HG2 0.02 0.07 0.06 -0.04 2.34 2.45 2fvhA1 GLU 7 HG3 0.05 -0.09 0.06 -0.04 2.34 2.32 2fvhA1 GLN 8 H 0.04 0.68 -0.15 -0.55 8.47 8.48 2fvhA1 GLN 8 HA 0.02 0.01 0.38 -0.75 4.36 4.02 2fvhA1 GLN 8 HB2 0.03 0.15 0.13 -0.04 2.15 2.41 2fvhA1 GLN 8 HB3 0.02 -0.04 -0.02 -0.04 2.02 1.93 2fvhA1 GLN 8 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.31 2fvhA1 GLN 8 HG3 0.01 0.10 -0.16 -0.04 2.39 2.30 2fvhA1 GLN 8 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 2fvhA1 GLN 8 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 2fvhA1 GLU 9 H 0.04 0.55 -0.13 -0.55 8.60 8.52 2fvhA1 GLU 9 HA 0.02 0.01 0.45 -0.75 4.29 4.01 2fvhA1 GLU 9 HB2 0.03 0.05 0.11 -0.04 2.09 2.23 2fvhA1 GLU 9 HB3 -0.00 0.12 0.13 -0.04 1.99 2.19 2fvhA1 GLU 9 HG2 -0.03 -0.01 -0.12 -0.04 2.34 2.14 2fvhA1 GLU 9 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.32 2fvhA1 ARG 10 H 0.01 0.50 -0.15 -0.55 8.46 8.27 2fvhA1 ARG 10 HA -0.01 0.02 0.52 -0.75 4.34 4.11 2fvhA1 ARG 10 HB2 0.01 0.06 0.23 -0.04 1.90 2.16 2fvhA1 ARG 10 HB3 -0.01 -0.02 0.09 -0.04 1.80 1.82 2fvhA1 ARG 10 HG2 -0.01 0.14 0.06 -0.04 1.67 1.82 2fvhA1 ARG 10 HG3 -0.02 0.00 0.04 -0.04 1.67 1.65 2fvhA1 ARG 10 HD2 -0.03 0.00 0.04 -0.04 3.22 3.19 2fvhA1 ARG 10 HD3 -0.03 -0.09 -0.24 -0.04 3.22 2.82 2fvhA1 LEU 11 H 0.01 0.60 -0.07 -0.55 8.37 8.37 2fvhA1 LEU 11 HA 0.02 0.02 0.43 -0.75 4.35 4.07 2fvhA1 LEU 11 HB2 0.01 0.15 0.17 -0.04 1.64 1.93 2fvhA1 LEU 11 HB3 0.02 0.06 0.06 -0.04 1.64 1.73 2fvhA1 LEU 11 HG 0.01 -0.03 -0.01 -0.04 1.64 1.58 2fvhA1 LEU 11 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2fvhA1 LEU 11 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 2fvhA1 LEU 12 H 0.03 0.57 -0.13 -0.55 8.37 8.29 2fvhA1 LEU 12 HA 0.11 0.01 0.58 -0.75 4.35 4.29 2fvhA1 LEU 12 HB2 0.03 0.09 0.16 -0.04 1.64 1.89 2fvhA1 LEU 12 HB3 0.06 -0.06 0.04 -0.04 1.64 1.64 2fvhA1 LEU 12 HG 0.02 0.16 0.09 -0.04 1.64 1.87 2fvhA1 LEU 12 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 2fvhA1 LEU 12 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 2fvhA1 LEU 13 H 0.02 0.61 -0.10 -0.55 8.37 8.35 2fvhA1 LEU 13 HA 0.00 -0.00 0.62 -0.75 4.35 4.21 2fvhA1 LEU 13 HB2 -0.01 0.02 0.13 -0.04 1.64 1.74 2fvhA1 LEU 13 HB3 -0.01 0.11 0.16 -0.04 1.64 1.86 2fvhA1 LEU 13 HG -0.02 -0.00 -0.10 -0.04 1.64 1.47 2fvhA1 LEU 13 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.88 2fvhA1 LEU 13 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 2fvhA1 SER 14 H 0.02 0.56 -0.16 -0.55 8.46 8.34 2fvhA1 SER 14 HA -0.01 0.02 0.54 -0.75 4.49 4.28 2fvhA1 SER 14 HB2 -0.00 0.00 0.12 -0.04 3.95 4.03 2fvhA1 SER 14 HB3 0.03 0.15 0.24 -0.04 3.93 4.31 2fvhA1 TYR 15 H 0.13 0.56 -0.05 -0.55 8.29 8.37 2fvhA1 TYR 15 HA -0.01 0.01 0.50 -0.75 4.56 4.31 2fvhA1 TYR 15 HB2 -0.01 0.02 0.12 -0.04 3.06 3.15 2fvhA1 TYR 15 HB3 -0.01 0.08 0.18 -0.04 2.98 3.19 2fvhA1 TYR 15 HD2 -0.01 0.04 -0.02 -0.04 7.15 7.11 2fvhA1 TYR 15 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.78 2fvhA1 ALA 16 H -0.00 0.66 -0.13 -0.55 8.40 8.38 2fvhA1 ALA 16 HA -0.23 -0.04 0.46 -0.75 4.34 3.78 2fvhA1 ALA 16 HB3 -0.04 0.05 0.14 -0.04 1.41 1.53 2fvhA1 ALA 17 H -0.10 0.50 -0.36 -0.55 8.40 7.89 2fvhA1 ALA 17 HA -0.09 -0.01 0.48 -0.75 4.34 3.97 2fvhA1 ALA 17 HB3 -0.05 0.09 0.00 -0.04 1.41 1.41 2fvhA1 GLU 18 H -0.19 0.42 -0.08 -0.55 8.60 8.21 2fvhA1 GLU 18 HA -0.08 0.03 0.51 -0.75 4.29 3.99 2fvhA1 GLU 18 HB2 -0.04 0.01 0.13 -0.04 2.09 2.14 2fvhA1 GLU 18 HB3 -0.29 0.15 0.24 -0.04 1.99 2.05 2fvhA1 GLU 18 HG2 -0.04 -0.01 -0.21 -0.04 2.34 2.04 2fvhA1 GLU 18 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 2fvhA1 LEU 19 H -0.56 0.65 -0.05 -0.55 8.37 7.87 2fvhA1 LEU 19 HA -0.17 0.02 0.51 -0.75 4.35 3.95 2fvhA1 LEU 19 HB2 -0.61 0.01 0.09 -0.04 1.64 1.09 2fvhA1 LEU 19 HB3 -0.29 0.14 0.16 -0.04 1.64 1.61 2fvhA1 LEU 19 HG -0.07 -0.03 -0.17 -0.04 1.64 1.33 2fvhA1 LEU 19 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2fvhA1 LEU 19 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2fvhA1 ALA 20 H -0.15 0.63 -0.13 -0.55 8.40 8.21 2fvhA1 ALA 20 HA -0.06 -0.05 0.49 -0.75 4.34 3.96 2fvhA1 ALA 20 HB3 -0.06 0.01 0.13 -0.04 1.41 1.45 2fvhA1 ARG 21 H -0.07 0.62 -0.16 -0.55 8.46 8.30 2fvhA1 ARG 21 HA -0.03 0.01 0.51 -0.75 4.34 4.08 2fvhA1 ARG 21 HB2 -0.05 0.11 0.22 -0.04 1.90 2.15 2fvhA1 ARG 21 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.72 2fvhA1 ARG 21 HG2 -0.02 -0.03 0.06 -0.04 1.67 1.63 2fvhA1 ARG 21 HG3 -0.04 0.13 0.09 -0.04 1.67 1.81 2fvhA1 ARG 21 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 2fvhA1 ARG 21 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 2fvhA1 ARG 22 H -0.05 0.49 -0.22 -0.55 8.46 8.12 2fvhA1 ARG 22 HA -0.01 0.02 0.44 -0.75 4.34 4.03 2fvhA1 ARG 22 HB2 -0.02 0.02 0.13 -0.04 1.90 1.99 2fvhA1 ARG 22 HB3 -0.03 0.14 0.21 -0.04 1.80 2.07 2fvhA1 ARG 22 HG2 -0.00 -0.01 -0.21 -0.04 1.67 1.41 2fvhA1 ARG 22 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 2fvhA1 ARG 22 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.18 2fvhA1 ARG 22 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 2fvhA1 ARG 23 H -0.04 0.55 -0.08 -0.55 8.46 8.35 2fvhA1 ARG 23 HA -0.01 -0.01 0.44 -0.75 4.34 4.01 2fvhA1 ARG 23 HB2 -0.03 0.10 0.19 -0.04 1.90 2.12 2fvhA1 ARG 23 HB3 -0.02 -0.06 -0.03 -0.04 1.80 1.65 2fvhA1 ARG 23 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 2fvhA1 ARG 23 HG3 -0.02 0.08 0.06 -0.04 1.67 1.75 2fvhA1 ARG 23 HD2 -0.04 0.00 -0.10 -0.04 3.22 3.05 2fvhA1 ARG 23 HD3 -0.02 -0.06 -0.01 -0.04 3.22 3.09 2fvhA1 ARG 24 H -0.02 0.70 -0.04 -0.55 8.46 8.54 2fvhA1 ARG 24 HA -0.01 0.29 0.55 -0.75 4.34 4.41 2fvhA1 ARG 24 HB2 -0.02 -0.01 0.14 -0.04 1.90 1.97 2fvhA1 ARG 24 HB3 -0.02 0.08 0.16 -0.04 1.80 1.98 2fvhA1 ARG 24 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.57 2fvhA1 ARG 24 HG3 -0.01 -0.03 -0.08 -0.04 1.67 1.51 2fvhA1 ARG 24 HD2 -0.01 0.36 0.21 -0.04 3.22 3.74 2fvhA1 ARG 24 HD3 -0.01 -0.05 0.12 -0.04 3.22 3.24 2fvhA1 ALA 25 H -0.01 0.56 -0.19 -0.55 8.40 8.21 2fvhA1 ALA 25 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 2fvhA1 ALA 25 HB3 -0.01 0.02 0.12 -0.04 1.41 1.51 2fvhA1 ARG 26 H -0.01 0.36 -0.38 -0.55 8.46 7.88 2fvhA1 ARG 26 HA -0.00 0.16 0.90 -0.75 4.34 4.64 2fvhA1 ARG 26 HB2 -0.00 -0.07 0.17 -0.04 1.90 1.95 2fvhA1 ARG 26 HB3 -0.00 0.00 0.06 -0.04 1.80 1.82 2fvhA1 ARG 26 HG2 -0.00 0.12 0.15 -0.04 1.67 1.89 2fvhA1 ARG 26 HG3 -0.00 -0.04 -0.10 -0.04 1.67 1.49 2fvhA1 ARG 26 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 2fvhA1 ARG 26 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2fvhA1 GLY 27 H -0.01 0.53 -0.31 -0.55 8.43 8.10 2fvhA1 GLY 27 HA2 -0.00 0.02 0.23 -0.51 4.01 3.75 2fvhA1 GLY 27 HA3 -0.00 0.10 0.81 -0.51 4.01 4.41 2fvhA1 LEU 28 H -0.01 0.42 0.09 -0.55 8.37 8.32 2fvhA1 LEU 28 HA -0.00 0.04 0.58 -0.75 4.35 4.21 2fvhA1 LEU 28 HB2 -0.01 -0.02 -0.21 -0.04 1.64 1.37 2fvhA1 LEU 28 HB3 -0.01 0.02 -0.08 -0.04 1.64 1.54 2fvhA1 LEU 28 HG -0.00 0.07 -0.07 -0.04 1.64 1.59 2fvhA1 LEU 28 HD13 -0.00 -0.04 -0.02 -0.04 0.93 0.83 2fvhA1 LEU 28 HD23 -0.00 0.00 -0.08 -0.04 0.89 0.77 2fvhA1 ARG 29 H -0.00 0.08 0.13 -0.55 8.46 8.11 2fvhA1 ARG 29 HA -0.01 0.29 0.68 -0.75 4.34 4.56 2fvhA1 ARG 29 HB2 -0.00 -0.14 -0.05 -0.04 1.90 1.66 2fvhA1 ARG 29 HB3 -0.00 -0.02 -0.58 -0.04 1.80 1.15 2fvhA1 ARG 29 HG2 -0.00 0.22 -0.06 -0.04 1.67 1.78 2fvhA1 ARG 29 HG3 -0.00 -0.02 -0.05 -0.04 1.67 1.56 2fvhA1 ARG 29 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.15 2fvhA1 ARG 29 HD3 -0.00 -0.15 -0.02 -0.04 3.22 3.00 2fvhA1 LEU 30 H -0.01 0.79 0.37 -0.55 8.37 8.98 2fvhA1 LEU 30 HA -0.01 0.03 0.27 -0.75 4.35 3.89 2fvhA1 LEU 30 HB2 -0.01 -0.00 0.03 -0.04 1.64 1.61 2fvhA1 LEU 30 HB3 -0.02 -0.12 -0.05 -0.04 1.64 1.41 2fvhA1 LEU 30 HG -0.02 0.24 0.09 -0.04 1.64 1.91 2fvhA1 LEU 30 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.66 2fvhA1 LEU 30 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.74 2fvhA1 ASN 31 H -0.00 0.07 0.17 -0.55 8.53 8.22 2fvhA1 ASN 31 HA 0.03 0.21 0.83 -0.75 4.76 5.07 2fvhA1 ASN 31 HB2 0.04 -0.07 0.21 -0.04 2.88 3.02 2fvhA1 ASN 31 HB3 0.02 0.12 0.11 -0.04 2.79 3.00 2fvhA1 ASN 31 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 2fvhA1 ASN 31 HD22 0.01 0.08 0.04 -0.04 7.74 7.83 2fvhA1 HIS 32 H 0.13 0.18 0.15 -0.55 8.41 8.32 2fvhA1 HIS 32 HA -0.01 0.10 0.30 -0.75 4.63 4.27 2fvhA1 HIS 32 HB2 -0.01 0.04 0.13 -0.04 3.26 3.38 2fvhA1 HIS 32 HB3 -0.01 0.01 0.20 -0.04 3.20 3.35 2fvhA1 HIS 32 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.89 2fvhA1 HIS 32 HE1 -0.01 0.09 -0.05 -0.04 7.75 7.74 2fvhA1 PRO 33 HA -0.21 0.11 0.47 -0.51 4.44 4.30 2fvhA1 PRO 33 HB2 -0.04 0.07 -0.05 -0.04 2.28 2.22 2fvhA1 PRO 33 HB3 -0.04 0.07 0.09 -0.04 2.02 2.10 2fvhA1 PRO 33 HG2 -0.00 -0.01 0.02 -0.04 2.03 1.99 2fvhA1 PRO 33 HG3 0.02 0.10 0.05 -0.04 2.03 2.15 2fvhA1 PRO 33 HD2 0.06 -0.04 0.07 -0.04 3.68 3.74 2fvhA1 PRO 33 HD3 0.12 0.17 0.14 -0.04 3.65 4.03 2fvhA1 GLU 34 H -0.03 0.08 -0.32 -0.55 8.60 7.78 2fvhA1 GLU 34 HA -0.05 0.09 0.49 -0.75 4.29 4.06 2fvhA1 GLU 34 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.09 2fvhA1 GLU 34 HB3 -0.04 0.06 0.00 -0.04 1.99 1.98 2fvhA1 GLU 34 HG2 -0.04 0.07 0.04 -0.04 2.34 2.36 2fvhA1 GLU 34 HG3 -0.03 -0.05 0.01 -0.04 2.34 2.22 2fvhA1 ALA 35 H -0.05 0.58 -0.17 -0.55 8.40 8.21 2fvhA1 ALA 35 HA -0.04 0.03 0.39 -0.75 4.34 3.97 2fvhA1 ALA 35 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 2fvhA1 ILE 36 H -0.15 0.52 -0.11 -0.55 8.25 7.96 2fvhA1 ILE 36 HA -0.09 0.02 0.38 -0.75 4.18 3.74 2fvhA1 ILE 36 HB -0.17 0.09 0.18 -0.04 1.89 1.94 2fvhA1 ILE 36 HG12 -0.17 0.00 0.05 -0.04 1.49 1.34 2fvhA1 ILE 36 HG13 -0.33 0.06 0.05 -0.04 1.21 0.95 2fvhA1 ILE 36 HG23 -0.09 -0.02 -0.12 -0.04 0.93 0.67 2fvhA1 ILE 36 HD13 -0.53 -0.03 -0.06 -0.04 0.88 0.22 2fvhA1 ALA 37 H -0.08 0.55 -0.15 -0.55 8.40 8.18 2fvhA1 ALA 37 HA -0.05 -0.01 0.47 -0.75 4.34 3.99 2fvhA1 ALA 37 HB3 -0.06 0.03 -0.00 -0.04 1.41 1.33 2fvhA1 VAL 38 H -0.05 0.58 -0.13 -0.55 8.24 8.09 2fvhA1 VAL 38 HA -0.02 -0.01 0.53 -0.75 4.13 3.88 2fvhA1 VAL 38 HB -0.04 0.10 0.13 -0.04 2.12 2.28 2fvhA1 VAL 38 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 2fvhA1 VAL 38 HG23 -0.04 0.04 0.03 -0.04 0.95 0.95 2fvhA1 ILE 39 H -0.03 0.65 -0.07 -0.55 8.25 8.25 2fvhA1 ILE 39 HA -0.01 0.04 0.55 -0.75 4.18 4.01 2fvhA1 ILE 39 HB -0.03 0.03 0.11 -0.04 1.89 1.96 2fvhA1 ILE 39 HG12 -0.04 0.18 0.04 -0.04 1.49 1.63 2fvhA1 ILE 39 HG13 -0.04 -0.03 -0.06 -0.04 1.21 1.04 2fvhA1 ILE 39 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2fvhA1 ILE 39 HD13 -0.07 0.05 0.00 -0.04 0.88 0.81 2fvhA1 ALA 40 H -0.02 0.76 -0.07 -0.55 8.40 8.52 2fvhA1 ALA 40 HA -0.00 -0.02 0.37 -0.75 4.34 3.94 2fvhA1 ALA 40 HB3 -0.03 0.01 0.06 -0.04 1.41 1.42 2fvhA1 ASP 41 H -0.01 0.71 -0.14 -0.55 8.40 8.42 2fvhA1 ASP 41 HA -0.02 -0.05 0.41 -0.75 4.63 4.22 2fvhA1 ASP 41 HB2 -0.02 0.03 0.16 -0.04 2.71 2.84 2fvhA1 ASP 41 HB3 0.00 0.18 0.20 -0.04 2.70 3.04 2fvhA1 HIS 42 H 0.11 0.57 -0.21 -0.55 8.41 8.34 2fvhA1 HIS 42 HA -0.02 -0.01 0.40 -0.75 4.63 4.24 2fvhA1 HIS 42 HB2 -0.02 0.08 0.16 -0.04 3.26 3.44 2fvhA1 HIS 42 HB3 -0.01 0.20 0.16 -0.04 3.20 3.50 2fvhA1 HIS 42 HD2 0.00 0.03 -0.20 -0.04 6.97 6.75 2fvhA1 HIS 42 HE1 0.00 -0.00 -0.10 -0.04 7.75 7.60 2fvhA1 ILE 43 H 0.08 0.53 -0.24 -0.55 8.25 8.06 2fvhA1 ILE 43 HA -0.02 -0.02 0.37 -0.75 4.18 3.76 2fvhA1 ILE 43 HB 0.01 0.17 0.10 -0.04 1.89 2.13 2fvhA1 ILE 43 HG12 0.10 -0.07 -0.12 -0.04 1.49 1.36 2fvhA1 ILE 43 HG13 0.12 0.15 0.00 -0.04 1.21 1.43 2fvhA1 ILE 43 HG23 0.04 -0.03 -0.22 -0.04 0.93 0.68 2fvhA1 ILE 43 HD13 0.03 -0.02 -0.18 -0.04 0.88 0.66 2fvhA1 LEU 44 H -0.04 0.64 -0.03 -0.55 8.37 8.39 2fvhA1 LEU 44 HA -0.13 -0.03 0.35 -0.75 4.35 3.79 2fvhA1 LEU 44 HB2 -0.05 0.06 0.17 -0.04 1.64 1.78 2fvhA1 LEU 44 HB3 -0.06 -0.05 -0.01 -0.04 1.64 1.47 2fvhA1 LEU 44 HG -0.04 0.10 0.03 -0.04 1.64 1.69 2fvhA1 LEU 44 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 2fvhA1 LEU 44 HD23 -0.06 -0.02 0.04 -0.04 0.89 0.82 2fvhA1 GLU 45 H -0.09 0.79 -0.07 -0.55 8.60 8.69 2fvhA1 GLU 45 HA -0.09 0.03 0.57 -0.75 4.29 4.04 2fvhA1 GLU 45 HB2 -0.09 0.11 0.08 -0.04 2.09 2.14 2fvhA1 GLU 45 HB3 -0.07 -0.05 0.01 -0.04 1.99 1.83 2fvhA1 GLU 45 HG2 -0.04 0.12 0.08 -0.04 2.34 2.46 2fvhA1 GLU 45 HG3 -0.03 -0.03 -0.00 -0.04 2.34 2.23 2fvhA1 GLY 46 H -0.20 0.58 -0.23 -0.55 8.43 8.03 2fvhA1 GLY 46 HA2 -0.14 -0.01 0.46 -0.51 4.01 3.81 2fvhA1 GLY 46 HA3 -0.19 0.06 0.28 -0.51 4.01 3.65 2fvhA1 ALA 47 H -0.27 0.71 -0.14 -0.55 8.40 8.16 2fvhA1 ALA 47 HA -0.69 0.02 0.39 -0.75 4.34 3.31 2fvhA1 ALA 47 HB3 -0.85 0.04 -0.06 -0.04 1.41 0.50 2fvhA1 ARG 48 H -0.20 0.49 -0.14 -0.55 8.46 8.06 2fvhA1 ARG 48 HA -0.11 0.03 0.41 -0.75 4.34 3.91 2fvhA1 ARG 48 HB2 -0.09 -0.02 0.14 -0.04 1.90 1.88 2fvhA1 ARG 48 HB3 -0.09 0.13 0.17 -0.04 1.80 1.96 2fvhA1 ARG 48 HG2 -0.05 -0.06 -0.01 -0.04 1.67 1.52 2fvhA1 ARG 48 HG3 -0.05 0.02 -0.20 -0.04 1.67 1.40 2fvhA1 ARG 48 HD2 -0.05 0.04 0.10 -0.04 3.22 3.27 2fvhA1 ARG 48 HD3 -0.05 -0.04 0.03 -0.04 3.22 3.13 2fvhA1 ASP 49 H -0.10 0.42 -0.33 -0.55 8.40 7.84 2fvhA1 ASP 49 HA -0.04 0.00 0.50 -0.75 4.63 4.34 2fvhA1 ASP 49 HB2 -0.07 0.15 0.20 -0.04 2.71 2.95 2fvhA1 ASP 49 HB3 -0.03 -0.10 0.04 -0.04 2.70 2.57 2fvhA1 GLY 50 H -0.06 0.50 -0.46 -0.55 8.43 7.87 2fvhA1 GLY 50 HA2 0.06 0.00 0.37 -0.51 4.01 3.93 2fvhA1 GLY 50 HA3 0.03 0.02 0.64 -0.51 4.01 4.19 2fvhA1 ARG 51 H 0.01 0.47 -0.05 -0.55 8.46 8.34 2fvhA1 ARG 51 HA 0.05 0.05 0.55 -0.75 4.34 4.24 2fvhA1 ARG 51 HB2 0.04 -0.01 -0.17 -0.04 1.90 1.73 2fvhA1 ARG 51 HB3 0.05 -0.13 0.03 -0.04 1.80 1.70 2fvhA1 ARG 51 HG2 -0.03 0.12 0.01 -0.04 1.67 1.73 2fvhA1 ARG 51 HG3 -0.04 -0.04 -0.00 -0.04 1.67 1.55 2fvhA1 ARG 51 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.12 2fvhA1 ARG 51 HD3 0.01 0.04 -0.07 -0.04 3.22 3.16 2fvhA1 THR 52 H 0.07 0.05 0.14 -0.55 8.28 7.99 2fvhA1 THR 52 HA 0.05 0.22 0.48 -0.75 4.39 4.39 2fvhA1 THR 52 HB -0.02 -0.02 0.13 -0.04 4.32 4.37 2fvhA1 THR 52 HG23 0.02 0.06 0.04 -0.04 1.22 1.30 2fvhA1 VAL 53 H -0.22 0.21 0.14 -0.55 8.24 7.83 2fvhA1 VAL 53 HA 0.06 0.13 0.43 -0.75 4.13 4.00 2fvhA1 VAL 53 HB -0.15 -0.04 0.13 -0.04 2.12 2.02 2fvhA1 VAL 53 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.84 2fvhA1 VAL 53 HG23 -0.58 0.03 0.04 -0.04 0.95 0.40 2fvhA1 ALA 54 H -0.02 0.09 -0.16 -0.55 8.40 7.76 2fvhA1 ALA 54 HA 0.02 0.13 0.34 -0.75 4.34 4.08 2fvhA1 ALA 54 HB3 0.00 0.03 0.04 -0.04 1.41 1.43 2fvhA1 GLU 55 H 0.04 0.02 -0.24 -0.55 8.60 7.87 2fvhA1 GLU 55 HA 0.04 0.08 0.46 -0.75 4.29 4.12 2fvhA1 GLU 55 HB2 0.06 -0.03 0.17 -0.04 2.09 2.24 2fvhA1 GLU 55 HB3 0.05 0.07 -0.05 -0.04 1.99 2.02 2fvhA1 GLU 55 HG2 0.03 0.06 0.06 -0.04 2.34 2.45 2fvhA1 GLU 55 HG3 0.03 -0.04 0.06 -0.04 2.34 2.35 2fvhA1 LEU 56 H 0.09 0.48 -0.26 -0.55 8.37 8.13 2fvhA1 LEU 56 HA 0.15 0.02 0.30 -0.75 4.35 4.07 2fvhA1 LEU 56 HB2 0.15 0.10 0.03 -0.04 1.64 1.88 2fvhA1 LEU 56 HB3 0.13 -0.02 -0.07 -0.04 1.64 1.63 2fvhA1 LEU 56 HG 0.12 0.06 -0.15 -0.04 1.64 1.62 2fvhA1 LEU 56 HD13 0.15 -0.00 -0.25 -0.04 0.93 0.79 2fvhA1 LEU 56 HD23 -0.09 -0.00 -0.10 -0.04 0.89 0.66 2fvhA1 MET 57 H 0.08 0.48 -0.15 -0.55 8.47 8.33 2fvhA1 MET 57 HA 0.08 0.04 0.52 -0.75 4.52 4.40 2fvhA1 MET 57 HB2 0.06 0.02 0.12 -0.04 2.15 2.31 2fvhA1 MET 57 HB3 0.09 -0.02 0.09 -0.04 2.03 2.16 2fvhA1 MET 57 HG2 0.07 0.09 0.01 -0.04 2.63 2.76 2fvhA1 MET 57 HG3 0.07 0.16 0.07 -0.04 2.56 2.82 2fvhA1 MET 57 HE3 0.18 0.01 0.08 -0.04 2.10 2.32 2fvhA1 ALA 58 H 0.06 0.33 -0.38 -0.55 8.40 7.86 2fvhA1 ALA 58 HA 0.04 0.13 0.71 -0.75 4.34 4.46 2fvhA1 ALA 58 HB3 0.03 0.00 0.09 -0.04 1.41 1.50 2fvhA1 SER 59 H 0.09 0.69 0.17 -0.55 8.46 8.86 2fvhA1 SER 59 HA 0.02 0.07 0.39 -0.75 4.49 4.22 2fvhA1 SER 59 HB2 0.17 -0.01 0.04 -0.04 3.95 4.11 2fvhA1 SER 59 HB3 0.11 -0.02 0.08 -0.04 3.93 4.06 2fvhA1 GLY 60 H 0.09 0.55 -0.32 -0.55 8.43 8.20 2fvhA1 GLY 60 HA2 -0.36 -0.03 0.41 -0.51 4.01 3.52 2fvhA1 GLY 60 HA3 0.01 0.08 0.24 -0.51 4.01 3.83 2fvhA1 ARG 61 H -0.02 0.38 -0.54 -0.55 8.46 7.73 2fvhA1 ARG 61 HA -0.03 0.16 0.85 -0.75 4.34 4.56 2fvhA1 ARG 61 HB2 0.00 0.07 0.11 -0.04 1.90 2.05 2fvhA1 ARG 61 HB3 0.00 0.01 0.18 -0.04 1.80 1.95 2fvhA1 ARG 61 HG2 0.02 0.05 -0.10 -0.04 1.67 1.60 2fvhA1 ARG 61 HG3 0.02 0.05 0.04 -0.04 1.67 1.74 2fvhA1 ARG 61 HD2 0.06 -0.10 0.10 -0.04 3.22 3.24 2fvhA1 ARG 61 HD3 0.03 -0.10 0.09 -0.04 3.22 3.20 2fvhA1 GLU 62 H -0.11 0.37 -0.41 -0.55 8.60 7.90 2fvhA1 GLU 62 HA -0.04 0.21 0.84 -0.75 4.29 4.54 2fvhA1 GLU 62 HB2 -0.04 0.05 0.04 -0.04 2.09 2.10 2fvhA1 GLU 62 HB3 -0.02 -0.08 0.10 -0.04 1.99 1.94 2fvhA1 GLU 62 HG2 -0.01 0.10 -0.26 -0.04 2.34 2.12 2fvhA1 GLU 62 HG3 -0.00 -0.10 -0.08 -0.04 2.34 2.12 2fvhA1 VAL 63 H -0.15 0.19 -0.10 -0.55 8.24 7.62 2fvhA1 VAL 63 HA -0.11 0.08 0.58 -0.75 4.13 3.92 2fvhA1 VAL 63 HB -0.17 0.05 0.07 -0.04 2.12 2.03 2fvhA1 VAL 63 HG13 -0.06 -0.02 -0.13 -0.04 0.97 0.72 2fvhA1 VAL 63 HG23 -0.64 0.03 0.04 -0.04 0.95 0.34 2fvhA1 LEU 64 H -0.06 0.30 -0.10 -0.55 8.37 7.95 2fvhA1 LEU 64 HA -0.03 0.12 0.84 -0.75 4.35 4.53 2fvhA1 LEU 64 HB2 -0.03 0.02 -0.05 -0.04 1.64 1.53 2fvhA1 LEU 64 HB3 -0.02 0.01 -0.13 -0.04 1.64 1.47 2fvhA1 LEU 64 HG -0.04 -0.03 -0.33 -0.04 1.64 1.19 2fvhA1 LEU 64 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 2fvhA1 LEU 64 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.82 2fvhA1 GLY 65 H -0.02 0.08 0.07 -0.55 8.43 8.02 2fvhA1 GLY 65 HA2 -0.01 0.39 0.91 -0.51 4.01 4.79 2fvhA1 GLY 65 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.82 2fvhA1 ARG 66 H -0.01 0.22 0.13 -0.55 8.46 8.25 2fvhA1 ARG 66 HA -0.00 0.07 0.27 -0.75 4.34 3.92 2fvhA1 ARG 66 HB2 -0.00 -0.00 0.09 -0.04 1.90 1.95 2fvhA1 ARG 66 HB3 -0.00 0.02 0.01 -0.04 1.80 1.78 2fvhA1 ARG 66 HG2 0.00 -0.06 -0.05 -0.04 1.67 1.52 2fvhA1 ARG 66 HG3 -0.00 0.11 0.02 -0.04 1.67 1.76 2fvhA1 ARG 66 HD2 -0.00 0.04 0.01 -0.04 3.22 3.23 2fvhA1 ARG 66 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.15 2fvhA1 ASP 67 H -0.00 0.04 -0.23 -0.55 8.40 7.66 2fvhA1 ASP 67 HA -0.00 0.12 0.45 -0.75 4.63 4.44 2fvhA1 ASP 67 HB2 -0.01 -0.01 -0.02 -0.04 2.71 2.63 2fvhA1 ASP 67 HB3 -0.00 0.06 0.02 -0.04 2.70 2.74 2fvhA1 ASP 68 H -0.01 0.21 -0.40 -0.55 8.40 7.66 2fvhA1 ASP 68 HA -0.01 0.12 0.41 -0.75 4.63 4.39 2fvhA1 ASP 68 HB2 -0.01 0.15 0.07 -0.04 2.71 2.87 2fvhA1 ASP 68 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 2fvhA1 VAL 69 H -0.00 0.32 -0.37 -0.55 8.24 7.64 2fvhA1 VAL 69 HA -0.00 0.03 0.95 -0.75 4.13 4.35 2fvhA1 VAL 69 HB 0.01 -0.01 -0.00 -0.04 2.12 2.08 2fvhA1 VAL 69 HG13 -0.00 -0.03 -0.25 -0.04 0.97 0.64 2fvhA1 VAL 69 HG23 0.00 0.03 -0.16 -0.04 0.95 0.78 2fvhA1 MET 70 H 0.01 0.56 0.07 -0.55 8.47 8.56 2fvhA1 MET 70 HA 0.00 0.06 0.33 -0.75 4.52 4.16 2fvhA1 MET 70 HB2 0.01 -0.08 0.04 -0.04 2.15 2.08 2fvhA1 MET 70 HB3 0.00 0.02 0.06 -0.04 2.03 2.08 2fvhA1 MET 70 HG2 0.00 -0.01 -0.02 -0.04 2.63 2.56 2fvhA1 MET 70 HG3 0.00 0.13 -0.36 -0.04 2.56 2.29 2fvhA1 MET 70 HE3 0.00 0.02 -0.01 -0.04 2.10 2.07 2fvhA1 GLU 71 H 0.00 0.10 0.17 -0.55 8.60 8.32 2fvhA1 GLU 71 HA 0.00 0.05 0.54 -0.75 4.29 4.13 2fvhA1 GLU 71 HB2 -0.00 -0.00 0.15 -0.04 2.09 2.19 2fvhA1 GLU 71 HB3 -0.00 -0.00 0.10 -0.04 1.99 2.05 2fvhA1 GLU 71 HG2 -0.00 0.02 0.13 -0.04 2.34 2.45 2fvhA1 GLU 71 HG3 -0.00 0.01 0.07 -0.04 2.34 2.39 2fvhA1 GLY 72 H -0.00 0.13 0.18 -0.55 8.43 8.19 2fvhA1 GLY 72 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.82 2fvhA1 GLY 72 HA3 -0.01 0.13 0.38 -0.51 4.01 4.00 2fvhA1 VAL 73 H 0.01 0.64 -0.47 -0.55 8.24 7.87 2fvhA1 VAL 73 HA 0.01 0.04 0.60 -0.75 4.13 4.03 2fvhA1 VAL 73 HB 0.02 0.21 -0.03 -0.04 2.12 2.28 2fvhA1 VAL 73 HG13 0.07 -0.01 -0.26 -0.04 0.97 0.73 2fvhA1 VAL 73 HG23 0.04 0.00 -0.02 -0.04 0.95 0.93 2fvhA1 PRO 74 HA 0.02 0.10 0.33 -0.51 4.44 4.38 2fvhA1 PRO 74 HB2 0.00 -0.01 -0.05 -0.04 2.28 2.19 2fvhA1 PRO 74 HB3 0.01 -0.02 -0.11 -0.04 2.02 1.85 2fvhA1 PRO 74 HG2 0.00 0.04 -0.00 -0.04 2.03 2.03 2fvhA1 PRO 74 HG3 0.00 0.11 -0.08 -0.04 2.03 2.02 2fvhA1 PRO 74 HD2 0.00 -0.09 0.00 -0.04 3.68 3.55 2fvhA1 PRO 74 HD3 0.01 0.37 0.05 -0.04 3.65 4.03 2fvhA1 GLU 75 H 0.00 0.06 -0.40 -0.55 8.60 7.72 2fvhA1 GLU 75 HA 0.00 0.26 0.44 -0.75 4.29 4.24 2fvhA1 GLU 75 HB2 -0.01 0.06 0.01 -0.04 2.09 2.11 2fvhA1 GLU 75 HB3 -0.01 0.02 0.02 -0.04 1.99 1.97 2fvhA1 GLU 75 HG2 -0.00 0.01 0.00 -0.04 2.34 2.31 2fvhA1 GLU 75 HG3 0.00 0.08 -0.05 -0.04 2.34 2.32 2fvhA1 MET 76 H -0.01 0.22 -0.35 -0.55 8.47 7.79 2fvhA1 MET 76 HA -0.07 0.05 0.58 -0.75 4.52 4.33 2fvhA1 MET 76 HB2 -0.05 0.09 0.15 -0.04 2.15 2.29 2fvhA1 MET 76 HB3 -0.43 -0.09 0.11 -0.04 2.03 1.57 2fvhA1 MET 76 HG2 -0.13 -0.04 0.04 -0.04 2.63 2.46 2fvhA1 MET 76 HG3 -0.06 0.32 0.13 -0.04 2.56 2.91 2fvhA1 MET 76 HE3 -0.05 0.00 -0.05 -0.04 2.10 1.96 2fvhA1 LEU 77 H 0.04 0.37 -0.46 -0.55 8.37 7.78 2fvhA1 LEU 77 HA 0.14 0.08 0.55 -0.75 4.35 4.36 2fvhA1 LEU 77 HB2 0.05 0.08 0.15 -0.04 1.64 1.87 2fvhA1 LEU 77 HB3 0.04 -0.03 0.00 -0.04 1.64 1.60 2fvhA1 LEU 77 HG 0.21 -0.03 -0.12 -0.04 1.64 1.66 2fvhA1 LEU 77 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.72 2fvhA1 LEU 77 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.72 2fvhA1 ALA 78 H 0.05 0.30 0.13 -0.55 8.40 8.32 2fvhA1 ALA 78 HA 0.03 0.11 0.46 -0.75 4.34 4.19 2fvhA1 ALA 78 HB3 0.03 -0.00 0.10 -0.04 1.41 1.50 2fvhA1 GLU 79 H 0.02 0.23 0.04 -0.55 8.60 8.35 2fvhA1 GLU 79 HA -0.06 0.33 0.76 -0.75 4.29 4.56 2fvhA1 GLU 79 HB2 -0.23 0.02 -0.07 -0.04 2.09 1.77 2fvhA1 GLU 79 HB3 -0.02 0.01 -0.35 -0.04 1.99 1.59 2fvhA1 GLU 79 HG2 -0.01 -0.06 -0.09 -0.04 2.34 2.14 2fvhA1 GLU 79 HG3 -0.06 -0.04 -0.45 -0.04 2.34 1.76 2fvhA1 VAL 80 H -0.10 0.63 0.26 -0.55 8.24 8.48 2fvhA1 VAL 80 HA -0.04 0.14 0.86 -0.75 4.13 4.34 2fvhA1 VAL 80 HB -0.04 0.01 0.09 -0.04 2.12 2.14 2fvhA1 VAL 80 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.71 2fvhA1 VAL 80 HG23 -0.04 0.00 -0.17 -0.04 0.95 0.70 2fvhA1 GLN 81 H -0.04 0.21 0.12 -0.55 8.47 8.22 2fvhA1 GLN 81 HA -0.04 0.39 1.06 -0.75 4.36 5.02 2fvhA1 GLN 81 HB2 -0.04 -0.04 -0.12 -0.04 2.15 1.91 2fvhA1 GLN 81 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.00 2fvhA1 GLN 81 HG2 -0.01 -0.03 -0.13 -0.04 2.40 2.19 2fvhA1 GLN 81 HG3 -0.02 0.03 -0.14 -0.04 2.39 2.21 2fvhA1 GLN 81 HE21 0.00 0.00 -0.08 -0.04 6.97 6.85 2fvhA1 GLN 81 HE22 -0.02 0.01 -0.12 -0.04 7.69 7.51 2fvhA1 VAL 82 H 0.00 0.70 0.36 -0.55 8.24 8.75 2fvhA1 VAL 82 HA -0.02 0.08 0.69 -0.75 4.13 4.13 2fvhA1 VAL 82 HB -0.02 0.04 -0.10 -0.04 2.12 2.01 2fvhA1 VAL 82 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 2fvhA1 VAL 82 HG23 -0.02 0.03 -0.11 -0.04 0.95 0.80 2fvhA1 GLU 83 H -0.01 0.14 0.13 -0.55 8.60 8.31 2fvhA1 GLU 83 HA 0.05 0.23 0.93 -0.75 4.29 4.74 2fvhA1 GLU 83 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.09 2fvhA1 GLU 83 HB3 0.00 -0.01 0.04 -0.04 1.99 1.98 2fvhA1 GLU 83 HG2 0.04 -0.02 -0.16 -0.04 2.34 2.16 2fvhA1 GLU 83 HG3 0.05 0.07 -0.24 -0.04 2.34 2.17 2fvhA1 ALA 84 H 0.12 0.69 0.33 -0.55 8.40 8.99 2fvhA1 ALA 84 HA -0.04 0.13 0.80 -0.75 4.34 4.47 2fvhA1 ALA 84 HB3 -0.11 0.02 -0.14 -0.04 1.41 1.14 2fvhA1 THR 85 H -0.09 0.19 0.08 -0.55 8.28 7.91 2fvhA1 THR 85 HA 0.11 0.10 0.66 -0.75 4.39 4.50 2fvhA1 THR 85 HB -0.02 0.01 0.07 -0.04 4.32 4.34 2fvhA1 THR 85 HG23 0.03 0.01 -0.12 -0.04 1.22 1.10 2fvhA1 PHE 86 H 0.33 0.60 0.11 -0.55 8.34 8.82 2fvhA1 PHE 86 HA -0.01 0.30 0.62 -0.75 4.62 4.79 2fvhA1 PHE 86 HB2 -0.00 0.10 0.09 -0.04 3.15 3.30 2fvhA1 PHE 86 HB3 -0.00 -0.02 0.16 -0.04 3.06 3.15 2fvhA1 PHE 86 HD2 -0.00 0.19 -0.00 -0.04 7.28 7.43 2fvhA1 PHE 86 HE2 -0.01 0.04 -0.24 -0.04 7.38 7.13 2fvhA1 PHE 86 HZ -0.00 -0.03 -0.14 -0.04 7.32 7.10 2fvhA1 PRO 87 HA 0.05 0.12 0.68 -0.51 4.44 4.78 2fvhA1 PRO 87 HB2 0.06 -0.03 0.07 -0.04 2.28 2.34 2fvhA1 PRO 87 HB3 0.04 0.03 0.11 -0.04 2.02 2.15 2fvhA1 PRO 87 HG2 0.06 0.07 0.13 -0.04 2.03 2.25 2fvhA1 PRO 87 HG3 0.03 0.10 0.10 -0.04 2.03 2.22 2fvhA1 PRO 87 HD2 0.21 0.06 0.24 -0.04 3.68 4.14 2fvhA1 PRO 87 HD3 0.05 0.37 0.21 -0.04 3.65 4.24 2fvhA1 ASP 88 H 0.12 0.11 -0.19 -0.55 8.40 7.90 2fvhA1 ASP 88 HA 0.04 0.20 0.65 -0.75 4.63 4.76 2fvhA1 ASP 88 HB2 0.01 0.00 0.16 -0.04 2.71 2.84 2fvhA1 ASP 88 HB3 0.02 -0.00 0.02 -0.04 2.70 2.70 2fvhA1 GLY 89 H 0.11 0.30 -0.59 -0.55 8.43 7.70 2fvhA1 GLY 89 HA2 0.06 0.05 0.23 -0.51 4.01 3.85 2fvhA1 GLY 89 HA3 0.05 0.17 0.66 -0.51 4.01 4.38 2fvhA1 THR 90 H 0.06 0.11 0.17 -0.55 8.28 8.08 2fvhA1 THR 90 HA 0.15 0.28 0.57 -0.75 4.39 4.63 2fvhA1 THR 90 HB 0.05 -0.01 0.07 -0.04 4.32 4.39 2fvhA1 THR 90 HG23 0.06 -0.00 -0.19 -0.04 1.22 1.04 2fvhA1 LYS 91 H 0.17 0.55 0.37 -0.55 8.42 8.96 2fvhA1 LYS 91 HA 0.03 0.08 0.75 -0.75 4.32 4.43 2fvhA1 LYS 91 HB2 0.07 -0.02 -0.05 -0.04 1.87 1.84 2fvhA1 LYS 91 HB3 -0.06 0.05 0.02 -0.04 1.79 1.76 2fvhA1 LYS 91 HG2 -0.05 0.12 -0.24 -0.04 1.46 1.24 2fvhA1 LYS 91 HG3 0.02 0.12 -0.43 -0.04 1.46 1.13 2fvhA1 LYS 91 HD2 -0.88 -0.06 -0.06 -0.04 1.69 0.65 2fvhA1 LYS 91 HD3 -0.27 -0.03 -0.04 -0.04 1.68 1.31 2fvhA1 LYS 91 HE2 -0.14 0.07 -0.15 -0.04 2.99 2.73 2fvhA1 LYS 91 HE3 -0.25 0.04 -0.17 -0.04 2.99 2.57 2fvhA1 LEU 92 H 0.03 0.14 0.15 -0.55 8.37 8.13 2fvhA1 LEU 92 HA 0.04 0.11 0.72 -0.75 4.35 4.47 2fvhA1 LEU 92 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 2fvhA1 LEU 92 HB3 0.02 0.00 0.12 -0.04 1.64 1.74 2fvhA1 LEU 92 HG 0.01 0.00 -0.11 -0.04 1.64 1.50 2fvhA1 LEU 92 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 2fvhA1 LEU 92 HD23 0.01 -0.00 -0.25 -0.04 0.89 0.61 2fvhA1 VAL 93 H 0.05 0.77 0.36 -0.55 8.24 8.87 2fvhA1 VAL 93 HA 0.05 0.15 0.90 -0.75 4.13 4.48 2fvhA1 VAL 93 HB 0.09 0.02 0.10 -0.04 2.12 2.30 2fvhA1 VAL 93 HG13 0.10 -0.01 -0.17 -0.04 0.97 0.85 2fvhA1 VAL 93 HG23 0.27 0.02 -0.19 -0.04 0.95 1.01 2fvhA1 THR 94 H 0.02 0.24 0.09 -0.55 8.28 8.08 2fvhA1 THR 94 HA -0.09 0.32 1.10 -0.75 4.39 4.97 2fvhA1 THR 94 HB -0.08 -0.02 0.03 -0.04 4.32 4.21 2fvhA1 THR 94 HG23 -0.52 -0.01 -0.30 -0.04 1.22 0.36 2fvhA1 VAL 95 H -0.10 0.71 0.27 -0.55 8.24 8.56 2fvhA1 VAL 95 HA -0.00 0.14 0.79 -0.75 4.13 4.30 2fvhA1 VAL 95 HB -0.03 -0.08 0.12 -0.04 2.12 2.08 2fvhA1 VAL 95 HG13 -0.00 0.08 -0.31 -0.04 0.97 0.70 2fvhA1 VAL 95 HG23 0.04 0.00 -0.10 -0.04 0.95 0.85 2fvhA1 HIS 96 H 0.11 0.23 0.11 -0.55 8.41 8.32 2fvhA1 HIS 96 HA 0.01 0.10 0.69 -0.75 4.63 4.68 2fvhA1 HIS 96 HB2 0.01 0.02 0.11 -0.04 3.26 3.36 2fvhA1 HIS 96 HB3 0.01 0.04 0.01 -0.04 3.20 3.21 2fvhA1 HIS 96 HD2 0.01 0.03 -0.05 -0.04 6.97 6.92 2fvhA1 HIS 96 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 2fvhA1 GLN 97 H 0.07 0.72 0.31 -0.55 8.47 9.03 2fvhA1 GLN 97 HA 0.03 0.21 0.41 -0.75 4.36 4.27 2fvhA1 GLN 97 HB2 0.05 -0.04 0.06 -0.04 2.15 2.17 2fvhA1 GLN 97 HB3 0.04 0.04 0.00 -0.04 2.02 2.07 2fvhA1 GLN 97 HG2 0.02 -0.10 -0.08 -0.04 2.40 2.21 2fvhA1 GLN 97 HG3 0.02 0.06 0.04 -0.04 2.39 2.47 2fvhA1 GLN 97 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 2fvhA1 GLN 97 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 2fvhA1 PRO 98 HA -0.00 0.13 0.26 -0.51 4.44 4.31 2fvhA1 PRO 98 HB2 -0.03 -0.01 -0.10 -0.04 2.28 2.11 2fvhA1 PRO 98 HB3 -0.02 0.01 -0.10 -0.04 2.02 1.86 2fvhA1 PRO 98 HG2 -0.00 -0.03 -0.10 -0.04 2.03 1.86 2fvhA1 PRO 98 HG3 -0.02 -0.05 -0.18 -0.04 2.03 1.73 2fvhA1 PRO 98 HD2 0.01 0.44 -0.07 -0.04 3.68 4.03 2fvhA1 PRO 98 HD3 -0.00 0.10 -0.38 -0.04 3.65 3.32 2fvhA1 ILE 99 H 0.01 0.03 -0.38 -0.55 8.25 7.36 2fvhA1 ILE 99 HA -0.01 0.43 1.11 -0.75 4.18 4.96 2fvhA1 ILE 99 HB 0.01 -0.11 0.00 -0.04 1.89 1.75 2fvhA1 ILE 99 HG12 -0.02 0.31 -0.28 -0.04 1.49 1.47 2fvhA1 ILE 99 HG13 -0.01 -0.08 -0.46 -0.04 1.21 0.62 2fvhA1 ILE 99 HG23 -0.00 -0.02 -0.40 -0.04 0.93 0.47 2fvhA1 ILE 99 HD13 -0.00 -0.02 -0.25 -0.04 0.88 0.56 2fvhA1 ALA 100 H 0.01 0.23 -0.03 -0.55 8.40 8.06