============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 18 1.000 1.610 -3.866 -51.425 -99.200 -91.000 TYR 27 0.840 3.700 -18.469 -49.635 -99.200 -91.000 TRP 28 1.040 7.959 -17.550 -40.195 -99.200 -91.000 TRP6 28 1.020 9.964 -18.561 -40.995 -99.200 -91.000 HIS 30 0.900 -1.340 -19.638 -44.909 -99.200 -91.000 TYR 31 0.840 7.501 -22.829 -39.639 -99.200 -91.000 TRP 37 1.040 -3.842 -24.960 -37.136 -99.200 -91.000 TRP6 37 1.020 -4.319 -24.210 -39.337 -99.200 -91.000 TYR 39 0.840 -2.981 -30.798 -40.221 -99.200 -91.000 HIS 55 0.900 17.335 -16.917 -50.871 -99.200 -91.000 HIS 56 0.900 10.879 -15.574 -56.157 -99.200 -91.000 PHE 66 1.000 22.408 -1.783 -62.702 -99.200 -91.000 PHE 70 1.000 14.153 4.549 -50.132 -99.200 -91.000 TYR 97 0.840 -3.669 -19.364 -60.608 -99.200 -91.000 TYR 103 0.840 6.077 -11.399 -59.921 -99.200 -91.000 TYR 116 0.840 15.303 -4.939 -74.521 -99.200 -91.000 PHE 122 1.000 9.247 -7.436 -62.993 -99.200 -91.000 HIS 132 0.900 4.301 -22.166 -53.940 -99.200 -91.000 PHE 135 1.000 3.797 -28.252 -53.308 -99.200 -91.000 TYR 151 0.840 -2.860 -32.525 -48.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fvbB1 GLY -1 HA2 -0.01 -0.05 0.16 -0.51 4.01 3.60 3fvbB1 GLY -1 HA3 -0.02 -0.15 0.27 -0.51 4.01 3.60 3fvbB1 SER 0 H -0.02 0.26 0.17 -0.55 8.46 8.33 3fvbB1 SER 0 HA -0.04 0.01 0.37 -0.75 4.49 4.07 3fvbB1 SER 0 HB2 -0.03 0.11 0.10 -0.04 3.95 4.09 3fvbB1 SER 0 HB3 -0.03 0.09 0.05 -0.04 3.93 4.00 3fvbB1 MET 1 H -0.12 0.14 0.13 -0.55 8.47 8.07 3fvbB1 MET 1 HA -0.18 0.15 0.74 -0.75 4.52 4.48 3fvbB1 LYS 2 H -0.09 -0.08 -0.19 -0.55 8.42 7.50 3fvbB1 LYS 2 HA -0.08 0.19 0.31 -0.75 4.32 3.99 3fvbB1 LYS 2 HB2 -0.05 -0.10 0.10 -0.04 1.87 1.78 3fvbB1 LYS 2 HB3 -0.04 -0.01 0.04 -0.04 1.79 1.73 3fvbB1 LYS 2 HG2 -0.03 0.11 -0.01 -0.04 1.46 1.49 3fvbB1 LYS 2 HG3 -0.04 0.07 0.08 -0.04 1.46 1.53 3fvbB1 LYS 2 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.60 3fvbB1 LYS 2 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.64 3fvbB1 LYS 2 HE2 -0.03 0.03 0.04 -0.04 2.99 2.99 3fvbB1 LYS 2 HE3 -0.03 -0.05 0.04 -0.04 2.99 2.91 3fvbB1 GLY 3 H -0.05 0.58 0.34 -0.55 8.43 8.75 3fvbB1 GLY 3 HA2 -0.02 0.06 0.53 -0.51 4.01 4.07 3fvbB1 GLY 3 HA3 -0.01 -0.05 0.39 -0.51 4.01 3.83 3fvbB1 GLU 4 H -0.01 0.08 0.18 -0.55 8.60 8.30 3fvbB1 GLU 4 HA -0.01 0.22 0.64 -0.75 4.29 4.38 3fvbB1 GLU 4 HB2 -0.01 -0.11 0.19 -0.04 2.09 2.13 3fvbB1 GLU 4 HB3 -0.01 -0.13 0.08 -0.04 1.99 1.89 3fvbB1 GLU 4 HG2 -0.02 0.08 0.11 -0.04 2.34 2.47 3fvbB1 GLU 4 HG3 -0.02 0.06 0.11 -0.04 2.34 2.44 3fvbB1 PRO 5 HA 0.01 0.11 0.47 -0.51 4.44 4.52 3fvbB1 PRO 5 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.29 3fvbB1 PRO 5 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 3fvbB1 PRO 5 HG2 -0.00 0.05 0.11 -0.04 2.03 2.14 3fvbB1 PRO 5 HG3 -0.00 0.11 0.11 -0.04 2.03 2.21 3fvbB1 PRO 5 HD2 -0.01 0.05 0.25 -0.04 3.68 3.94 3fvbB1 PRO 5 HD3 -0.01 0.32 0.27 -0.04 3.65 4.19 3fvbB1 LYS 6 H -0.00 0.16 -0.19 -0.55 8.42 7.84 3fvbB1 LYS 6 HA 0.00 0.10 0.39 -0.75 4.32 4.07 3fvbB1 LYS 6 HB2 -0.01 0.05 0.07 -0.04 1.87 1.94 3fvbB1 LYS 6 HB3 -0.01 0.01 0.05 -0.04 1.79 1.81 3fvbB1 LYS 6 HG2 -0.01 0.06 -0.03 -0.04 1.46 1.43 3fvbB1 LYS 6 HG3 -0.01 -0.02 -0.19 -0.04 1.46 1.19 3fvbB1 LYS 6 HD2 -0.01 -0.07 0.07 -0.04 1.69 1.65 3fvbB1 LYS 6 HD3 -0.01 0.03 0.02 -0.04 1.68 1.67 3fvbB1 LYS 6 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.96 3fvbB1 LYS 6 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 3fvbB1 VAL 7 H 0.01 0.14 -0.28 -0.55 8.24 7.56 3fvbB1 VAL 7 HA 0.04 0.05 0.44 -0.75 4.13 3.91 3fvbB1 VAL 7 HB 0.03 0.14 0.13 -0.04 2.12 2.38 3fvbB1 VAL 7 HG13 0.10 -0.00 -0.10 -0.04 0.97 0.92 3fvbB1 VAL 7 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 3fvbB1 ILE 8 H 0.03 0.52 -0.14 -0.55 8.25 8.12 3fvbB1 ILE 8 HA 0.06 0.02 0.42 -0.75 4.18 3.93 3fvbB1 ILE 8 HB 0.03 0.10 0.10 -0.04 1.89 2.08 3fvbB1 ILE 8 HG12 0.03 -0.01 -0.01 -0.04 1.49 1.46 3fvbB1 ILE 8 HG13 0.03 -0.05 -0.03 -0.04 1.21 1.12 3fvbB1 ILE 8 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 3fvbB1 ILE 8 HD13 0.01 0.03 -0.15 -0.04 0.88 0.73 3fvbB1 GLU 9 H 0.03 0.64 -0.13 -0.55 8.60 8.59 3fvbB1 GLU 9 HA 0.03 0.02 0.52 -0.75 4.29 4.10 3fvbB1 GLU 9 HB2 0.01 0.06 0.12 -0.04 2.09 2.25 3fvbB1 GLU 9 HB3 0.01 0.17 0.15 -0.04 1.99 2.28 3fvbB1 GLU 9 HG2 0.01 -0.02 -0.22 -0.04 2.34 2.06 3fvbB1 GLU 9 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.30 3fvbB1 ARG 10 H 0.04 0.54 -0.13 -0.55 8.46 8.36 3fvbB1 ARG 10 HA 0.04 0.01 0.51 -0.75 4.34 4.15 3fvbB1 ARG 10 HB2 0.03 0.10 0.19 -0.04 1.90 2.18 3fvbB1 ARG 10 HB3 -0.19 -0.07 0.06 -0.04 1.80 1.57 3fvbB1 ARG 10 HG2 -0.02 0.27 0.09 -0.04 1.67 1.97 3fvbB1 ARG 10 HG3 -0.12 -0.05 0.03 -0.04 1.67 1.50 3fvbB1 ARG 10 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.09 3fvbB1 ARG 10 HD3 -0.04 0.00 -0.02 -0.04 3.22 3.12 3fvbB1 LEU 11 H 0.17 0.60 -0.11 -0.55 8.37 8.48 3fvbB1 LEU 11 HA 0.29 -0.00 0.48 -0.75 4.35 4.36 3fvbB1 LEU 11 HB2 0.08 0.10 0.16 -0.04 1.64 1.94 3fvbB1 LEU 11 HB3 0.03 -0.01 0.03 -0.04 1.64 1.65 3fvbB1 LEU 11 HG 0.25 0.06 0.03 -0.04 1.64 1.93 3fvbB1 LEU 11 HD13 0.06 -0.02 -0.15 -0.04 0.93 0.77 3fvbB1 LEU 11 HD23 -0.23 -0.01 0.01 -0.04 0.89 0.62 3fvbB1 ASN 12 H 0.08 0.69 -0.09 -0.55 8.53 8.67 3fvbB1 ASN 12 HA 0.07 -0.02 0.57 -0.75 4.76 4.63 3fvbB1 ASN 12 HB2 0.04 0.17 0.21 -0.04 2.88 3.26 3fvbB1 ASN 12 HB3 0.03 -0.03 0.06 -0.04 2.79 2.81 3fvbB1 ASN 12 HD21 0.04 0.35 0.04 -0.04 7.03 7.42 3fvbB1 ASN 12 HD22 0.05 -0.00 -0.03 -0.04 7.74 7.72 3fvbB1 GLU 13 H 0.10 0.61 -0.11 -0.55 8.60 8.65 3fvbB1 GLU 13 HA 0.11 0.01 0.52 -0.75 4.29 4.18 3fvbB1 GLU 13 HB2 0.05 0.01 0.12 -0.04 2.09 2.23 3fvbB1 GLU 13 HB3 0.12 0.12 0.18 -0.04 1.99 2.37 3fvbB1 GLU 13 HG2 0.17 -0.02 -0.26 -0.04 2.34 2.19 3fvbB1 GLU 13 HG3 0.15 -0.05 0.05 -0.04 2.34 2.45 3fvbB1 ALA 14 H 0.24 0.55 -0.15 -0.55 8.40 8.50 3fvbB1 ALA 14 HA 0.42 -0.00 0.46 -0.75 4.34 4.47 3fvbB1 ALA 14 HB3 0.29 0.03 0.11 -0.04 1.41 1.80 3fvbB1 LEU 15 H 0.14 0.54 -0.12 -0.55 8.37 8.38 3fvbB1 LEU 15 HA 0.08 -0.03 0.45 -0.75 4.35 4.09 3fvbB1 LEU 15 HB2 0.04 0.02 0.11 -0.04 1.64 1.77 3fvbB1 LEU 15 HB3 0.08 0.13 0.22 -0.04 1.64 2.03 3fvbB1 LEU 15 HG 0.05 0.09 -0.09 -0.04 1.64 1.65 3fvbB1 LEU 15 HD13 0.01 -0.02 0.07 -0.04 0.93 0.95 3fvbB1 LEU 15 HD23 -0.01 -0.04 -0.09 -0.04 0.89 0.71 3fvbB1 PHE 16 H 0.26 0.56 -0.14 -0.55 8.34 8.48 3fvbB1 PHE 16 HA 0.02 0.10 0.49 -0.75 4.62 4.48 3fvbB1 PHE 16 HB2 0.04 0.09 0.16 -0.04 3.15 3.39 3fvbB1 PHE 16 HB3 0.05 0.19 0.22 -0.04 3.06 3.48 3fvbB1 PHE 16 HD2 0.03 0.10 -0.15 -0.04 7.28 7.21 3fvbB1 PHE 16 HE2 0.02 -0.01 -0.20 -0.04 7.38 7.15 3fvbB1 PHE 16 HZ 0.02 0.03 -0.12 -0.04 7.32 7.20 3fvbB1 LEU 17 H 0.22 0.53 -0.13 -0.55 8.37 8.44 3fvbB1 LEU 17 HA -0.12 -0.01 0.51 -0.75 4.35 3.97 3fvbB1 LEU 17 HB2 0.17 0.14 0.19 -0.04 1.64 2.10 3fvbB1 LEU 17 HB3 0.03 -0.06 0.02 -0.04 1.64 1.59 3fvbB1 LEU 17 HG 0.20 0.17 0.09 -0.04 1.64 2.06 3fvbB1 LEU 17 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 3fvbB1 LEU 17 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.84 3fvbB1 GLU 18 H 0.12 0.71 -0.02 -0.55 8.60 8.86 3fvbB1 GLU 18 HA 0.06 -0.01 0.55 -0.75 4.29 4.14 3fvbB1 GLU 18 HB2 0.08 0.09 0.18 -0.04 2.09 2.39 3fvbB1 GLU 18 HB3 0.08 -0.01 0.05 -0.04 1.99 2.06 3fvbB1 GLU 18 HG2 0.23 0.21 0.06 -0.04 2.34 2.79 3fvbB1 GLU 18 HG3 0.12 -0.04 -0.15 -0.04 2.34 2.23 3fvbB1 LEU 19 H 0.00 0.76 -0.03 -0.55 8.37 8.56 3fvbB1 LEU 19 HA -0.04 0.01 0.50 -0.75 4.35 4.06 3fvbB1 LEU 19 HB2 -0.04 0.09 0.21 -0.04 1.64 1.87 3fvbB1 LEU 19 HB3 -0.04 -0.04 0.05 -0.04 1.64 1.57 3fvbB1 LEU 19 HG 0.02 0.21 0.14 -0.04 1.64 1.97 3fvbB1 LEU 19 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 3fvbB1 LEU 19 HD23 -0.03 -0.03 0.01 -0.04 0.89 0.80 3fvbB1 GLY 20 H -0.16 0.44 -0.14 -0.55 8.43 8.02 3fvbB1 GLY 20 HA2 -0.15 0.06 0.44 -0.51 4.01 3.85 3fvbB1 GLY 20 HA3 -0.20 0.09 0.30 -0.51 4.01 3.68 3fvbB1 ALA 21 H -0.14 0.48 -0.19 -0.55 8.40 8.00 3fvbB1 ALA 21 HA -0.46 -0.02 0.35 -0.75 4.34 3.46 3fvbB1 ALA 21 HB3 -0.28 0.03 0.12 -0.04 1.41 1.25 3fvbB1 VAL 22 H -0.12 0.64 -0.07 -0.55 8.24 8.13 3fvbB1 VAL 22 HA -0.00 0.00 0.45 -0.75 4.13 3.82 3fvbB1 VAL 22 HB -0.05 0.15 0.18 -0.04 2.12 2.35 3fvbB1 VAL 22 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.76 3fvbB1 VAL 22 HG23 -0.03 0.08 -0.05 -0.04 0.95 0.90 3fvbB1 ASN 23 H -0.07 0.49 -0.25 -0.55 8.53 8.15 3fvbB1 ASN 23 HA 0.08 0.01 0.40 -0.75 4.76 4.49 3fvbB1 ASN 23 HB2 -0.06 0.15 0.14 -0.04 2.88 3.07 3fvbB1 ASN 23 HB3 -0.01 -0.06 0.00 -0.04 2.79 2.68 3fvbB1 ASN 23 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.91 3fvbB1 ASN 23 HD22 -0.04 -0.01 -0.03 -0.04 7.74 7.62 3fvbB1 GLN 24 H -0.12 0.69 -0.01 -0.55 8.47 8.49 3fvbB1 GLN 24 HA -0.13 -0.01 0.51 -0.75 4.36 3.98 3fvbB1 GLN 24 HB2 -0.12 0.02 0.13 -0.04 2.15 2.14 3fvbB1 GLN 24 HB3 -0.22 0.06 0.18 -0.04 2.02 2.00 3fvbB1 GLN 24 HG2 0.11 -0.05 -0.16 -0.04 2.40 2.26 3fvbB1 GLN 24 HG3 -0.29 0.01 0.08 -0.04 2.39 2.15 3fvbB1 GLN 24 HE21 0.20 0.17 -0.38 -0.04 6.97 6.92 3fvbB1 GLN 24 HE22 0.41 -0.09 -0.17 -0.04 7.69 7.80 3fvbB1 TYR 25 H -0.10 0.76 -0.05 -0.55 8.29 8.36 3fvbB1 TYR 25 HA 0.12 -0.03 0.49 -0.75 4.56 4.39 3fvbB1 TYR 25 HB2 0.10 0.09 0.15 -0.04 3.06 3.36 3fvbB1 TYR 25 HB3 0.07 0.05 0.09 -0.04 2.98 3.15 3fvbB1 TYR 25 HD2 0.09 -0.04 -0.30 -0.04 7.15 6.86 3fvbB1 TYR 25 HE2 0.13 -0.02 -0.01 -0.04 6.85 6.90 3fvbB1 TRP 26 H 0.32 0.60 -0.11 -0.55 7.97 8.24 3fvbB1 TRP 26 HA 0.18 0.01 0.46 -0.75 4.62 4.52 3fvbB1 TRP 26 HB2 0.04 0.13 0.14 -0.04 3.23 3.50 3fvbB1 TRP 26 HB3 0.03 0.03 0.09 -0.04 3.23 3.34 3fvbB1 TRP 26 HD1 0.06 0.00 -0.19 -0.04 7.22 7.05 3fvbB1 TRP 26 HE1 0.13 -0.00 -0.02 -0.04 10.20 10.28 3fvbB1 TRP 26 HE3 0.01 0.01 0.02 -0.04 7.59 7.59 3fvbB1 TRP 26 HZ2 0.14 0.00 -0.01 -0.04 7.44 7.54 3fvbB1 TRP 26 HZ3 -0.08 0.02 0.01 -0.04 7.13 7.04 3fvbB1 TRP 26 HH2 -0.07 0.00 -0.01 -0.04 7.19 7.07 3fvbB1 LEU 27 H 0.17 0.68 -0.07 -0.55 8.37 8.60 3fvbB1 LEU 27 HA 0.06 0.01 0.50 -0.75 4.35 4.18 3fvbB1 LEU 27 HB2 0.05 0.05 0.14 -0.04 1.64 1.84 3fvbB1 LEU 27 HB3 -0.06 0.08 0.17 -0.04 1.64 1.79 3fvbB1 LEU 27 HG -0.02 -0.03 -0.15 -0.04 1.64 1.40 3fvbB1 LEU 27 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 3fvbB1 LEU 27 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 3fvbB1 HIS 28 H 0.00 0.72 -0.07 -0.55 8.41 8.52 3fvbB1 HIS 28 HA -0.14 -0.03 0.44 -0.75 4.63 4.14 3fvbB1 HIS 28 HB2 0.09 0.15 0.20 -0.04 3.26 3.66 3fvbB1 HIS 28 HB3 -0.01 -0.08 0.01 -0.04 3.20 3.08 3fvbB1 HIS 28 HD2 0.00 0.04 0.03 -0.04 6.97 7.00 3fvbB1 HIS 28 HE1 0.13 0.05 0.12 -0.04 7.75 8.01 3fvbB1 TYR 29 H 0.04 0.63 -0.28 -0.55 8.29 8.14 3fvbB1 TYR 29 HA -0.19 -0.05 0.49 -0.75 4.56 4.05 3fvbB1 TYR 29 HB2 -0.35 -0.08 0.06 -0.04 3.06 2.65 3fvbB1 TYR 29 HB3 -0.57 0.19 0.21 -0.04 2.98 2.77 3fvbB1 TYR 29 HD2 -1.11 0.02 0.01 -0.04 7.15 6.03 3fvbB1 TYR 29 HE2 -0.30 -0.02 -0.06 -0.04 6.85 6.43 3fvbB1 ARG 30 H -0.42 0.53 -0.08 -0.55 8.46 7.94 3fvbB1 ARG 30 HA -0.83 0.01 0.38 -0.75 4.34 3.14 3fvbB1 ARG 30 HB2 -0.20 0.10 0.19 -0.04 1.90 1.95 3fvbB1 ARG 30 HB3 -0.23 -0.04 0.01 -0.04 1.80 1.51 3fvbB1 ARG 30 HG2 -0.68 0.01 0.04 -0.04 1.67 1.00 3fvbB1 ARG 30 HG3 0.03 -0.01 0.02 -0.04 1.67 1.67 3fvbB1 ARG 30 HD2 -0.14 -0.00 0.01 -0.04 3.22 3.05 3fvbB1 ARG 30 HD3 -0.50 -0.03 0.04 -0.04 3.22 2.70 3fvbB1 LEU 31 H -0.33 0.72 -0.06 -0.55 8.37 8.15 3fvbB1 LEU 31 HA -0.55 0.04 0.52 -0.75 4.35 3.60 3fvbB1 LEU 31 HB2 -0.58 0.03 0.13 -0.04 1.64 1.18 3fvbB1 LEU 31 HB3 -1.44 -0.05 -0.03 -0.04 1.64 0.08 3fvbB1 LEU 31 HG -0.15 0.08 0.03 -0.04 1.64 1.55 3fvbB1 LEU 31 HD13 0.10 -0.00 -0.08 -0.04 0.93 0.90 3fvbB1 LEU 31 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 3fvbB1 LEU 32 H -0.50 0.80 -0.04 -0.55 8.37 8.08 3fvbB1 LEU 32 HA -0.30 -0.06 0.28 -0.75 4.35 3.52 3fvbB1 LEU 32 HB2 -0.12 0.17 0.18 -0.04 1.64 1.82 3fvbB1 LEU 32 HB3 0.05 -0.03 0.01 -0.04 1.64 1.63 3fvbB1 LEU 32 HG -0.24 0.06 0.04 -0.04 1.64 1.45 3fvbB1 LEU 32 HD13 -0.00 -0.03 -0.22 -0.04 0.93 0.63 3fvbB1 LEU 32 HD23 0.17 -0.04 -0.03 -0.04 0.89 0.95 3fvbB1 ASN 33 H -0.32 0.61 -0.24 -0.55 8.53 8.03 3fvbB1 ASN 33 HA -0.09 -0.06 0.27 -0.75 4.76 4.13 3fvbB1 ASN 33 HB2 -0.26 0.02 0.07 -0.04 2.88 2.67 3fvbB1 ASN 33 HB3 -0.36 0.13 0.12 -0.04 2.79 2.63 3fvbB1 ASN 33 HD21 -0.07 -0.02 -0.07 -0.04 7.03 6.82 3fvbB1 ASN 33 HD22 -0.17 0.05 -0.11 -0.04 7.74 7.47 3fvbB1 ASP 34 H -0.29 0.49 -0.14 -0.55 8.40 7.91 3fvbB1 ASP 34 HA -0.05 0.01 0.42 -0.75 4.63 4.26 3fvbB1 ASP 34 HB2 -0.10 -0.03 0.13 -0.04 2.71 2.67 3fvbB1 ASP 34 HB3 -0.25 0.13 0.23 -0.04 2.70 2.77 3fvbB1 TRP 35 H -0.11 0.44 -0.27 -0.55 7.97 7.49 3fvbB1 TRP 35 HA -0.05 0.07 0.51 -0.75 4.62 4.39 3fvbB1 TRP 35 HB2 0.17 -0.00 0.07 -0.04 3.23 3.44 3fvbB1 TRP 35 HB3 0.12 -0.09 0.11 -0.04 3.23 3.33 3fvbB1 TRP 35 HD1 0.01 0.00 -0.17 -0.04 7.22 7.02 3fvbB1 TRP 35 HE1 0.03 -0.02 -0.03 -0.04 10.20 10.14 3fvbB1 TRP 35 HE3 0.21 -0.04 -0.12 -0.04 7.59 7.60 3fvbB1 TRP 35 HZ2 0.06 0.05 -0.06 -0.04 7.44 7.44 3fvbB1 TRP 35 HZ3 -0.01 -0.12 -0.47 -0.04 7.13 6.49 3fvbB1 TRP 35 HH2 0.03 0.04 -0.50 -0.04 7.19 6.72 3fvbB1 GLY 36 H -0.03 0.38 -0.44 -0.55 8.43 7.79 3fvbB1 GLY 36 HA2 -0.10 0.06 0.32 -0.51 4.01 3.78 3fvbB1 GLY 36 HA3 -0.24 0.14 0.78 -0.51 4.01 4.17 3fvbB1 TYR 37 H -0.08 0.39 -0.06 -0.55 8.29 7.99 3fvbB1 TYR 37 HA 0.03 0.20 0.75 -0.75 4.56 4.79 3fvbB1 TYR 37 HB2 0.09 -0.07 0.19 -0.04 3.06 3.22 3fvbB1 TYR 37 HB3 0.05 -0.02 0.13 -0.04 2.98 3.10 3fvbB1 TYR 37 HD2 0.21 0.13 -0.06 -0.04 7.15 7.40 3fvbB1 TYR 37 HE2 0.15 -0.03 -0.06 -0.04 6.85 6.86 3fvbB1 THR 38 H 0.01 0.37 0.09 -0.55 8.28 8.21 3fvbB1 THR 38 HA 0.02 0.03 0.20 -0.75 4.39 3.89 3fvbB1 THR 38 HB 0.01 -0.01 0.05 -0.04 4.32 4.33 3fvbB1 THR 38 HG23 -0.02 0.04 0.00 -0.04 1.22 1.20 3fvbB1 ARG 39 H 0.04 0.41 -0.19 -0.55 8.46 8.17 3fvbB1 ARG 39 HA 0.01 0.05 0.51 -0.75 4.34 4.16 3fvbB1 ARG 39 HB2 0.00 0.01 0.08 -0.04 1.90 1.95 3fvbB1 ARG 39 HB3 0.00 -0.01 0.03 -0.04 1.80 1.78 3fvbB1 ARG 39 HG2 0.00 -0.07 -0.15 -0.04 1.67 1.40 3fvbB1 ARG 39 HG3 0.01 -0.01 -0.48 -0.04 1.67 1.15 3fvbB1 ARG 39 HD2 -0.01 0.18 0.03 -0.04 3.22 3.37 3fvbB1 ARG 39 HD3 -0.00 -0.07 -0.03 -0.04 3.22 3.07 3fvbB1 LEU 40 H 0.06 0.36 -0.01 -0.55 8.37 8.24 3fvbB1 LEU 40 HA 0.07 0.03 0.46 -0.75 4.35 4.15 3fvbB1 LEU 40 HB2 0.04 0.02 0.12 -0.04 1.64 1.79 3fvbB1 LEU 40 HB3 0.10 0.10 0.11 -0.04 1.64 1.90 3fvbB1 LEU 40 HG 0.07 -0.01 -0.13 -0.04 1.64 1.53 3fvbB1 LEU 40 HD13 0.16 -0.01 0.03 -0.04 0.93 1.06 3fvbB1 LEU 40 HD23 0.13 -0.00 -0.02 -0.04 0.89 0.95 3fvbB1 ALA 41 H 0.07 0.62 -0.15 -0.55 8.40 8.39 3fvbB1 ALA 41 HA 0.05 -0.03 0.46 -0.75 4.34 4.07 3fvbB1 ALA 41 HB3 0.06 0.03 0.01 -0.04 1.41 1.47 3fvbB1 LYS 42 H 0.02 0.51 -0.26 -0.55 8.42 8.13 3fvbB1 LYS 42 HA -0.14 0.01 0.42 -0.75 4.32 3.86 3fvbB1 LYS 42 HB2 -0.02 0.16 0.19 -0.04 1.87 2.16 3fvbB1 LYS 42 HB3 -0.06 -0.06 -0.01 -0.04 1.79 1.61 3fvbB1 LYS 42 HG2 -0.05 -0.06 0.05 -0.04 1.46 1.36 3fvbB1 LYS 42 HG3 0.00 0.19 0.10 -0.04 1.46 1.71 3fvbB1 LYS 42 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 3fvbB1 LYS 42 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 3fvbB1 LYS 42 HE2 0.00 0.02 -0.07 -0.04 2.99 2.89 3fvbB1 LYS 42 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3fvbB1 LYS 43 H -0.02 0.46 -0.07 -0.55 8.42 8.22 3fvbB1 LYS 43 HA -0.11 0.02 0.54 -0.75 4.32 4.01 3fvbB1 LYS 43 HB2 -0.01 0.03 0.12 -0.04 1.87 1.97 3fvbB1 LYS 43 HB3 0.03 0.11 0.17 -0.04 1.79 2.06 3fvbB1 LYS 43 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.37 3fvbB1 LYS 43 HG3 -0.14 -0.03 -0.20 -0.04 1.46 1.05 3fvbB1 LYS 43 HD2 -0.24 -0.06 0.10 -0.04 1.69 1.45 3fvbB1 LYS 43 HD3 -0.20 0.03 0.04 -0.04 1.68 1.50 3fvbB1 LYS 43 HE2 -1.36 0.01 -0.01 -0.04 2.99 1.59 3fvbB1 LYS 43 HE3 -0.82 -0.02 -0.02 -0.04 2.99 2.09 3fvbB1 GLU 44 H -0.04 0.58 -0.15 -0.55 8.60 8.44 3fvbB1 GLU 44 HA -0.10 -0.03 0.42 -0.75 4.29 3.82 3fvbB1 GLU 44 HB2 0.00 0.07 0.08 -0.04 2.09 2.20 3fvbB1 GLU 44 HB3 0.01 0.10 0.12 -0.04 1.99 2.18 3fvbB1 GLU 44 HG2 0.11 -0.10 -0.13 -0.04 2.34 2.17 3fvbB1 GLU 44 HG3 0.07 0.04 0.09 -0.04 2.34 2.50 3fvbB1 ARG 45 H -0.26 0.59 -0.09 -0.55 8.46 8.14 3fvbB1 ARG 45 HA -0.53 0.00 0.45 -0.75 4.34 3.51 3fvbB1 ARG 45 HB2 -1.59 0.04 0.14 -0.04 1.90 0.44 3fvbB1 ARG 45 HB3 -0.56 0.15 0.18 -0.04 1.80 1.53 3fvbB1 ARG 45 HG2 -0.38 -0.03 -0.13 -0.04 1.67 1.09 3fvbB1 ARG 45 HG3 -1.48 -0.04 0.05 -0.04 1.67 0.16 3fvbB1 ARG 45 HD2 -1.30 0.02 -0.00 -0.04 3.22 1.89 3fvbB1 ARG 45 HD3 -0.41 0.01 -0.01 -0.04 3.22 2.77 3fvbB1 GLU 46 H -0.18 0.50 -0.15 -0.55 8.60 8.23 3fvbB1 GLU 46 HA -0.07 0.00 0.45 -0.75 4.29 3.91 3fvbB1 GLU 46 HB2 -0.14 0.14 0.18 -0.04 2.09 2.23 3fvbB1 GLU 46 HB3 -0.11 -0.07 0.03 -0.04 1.99 1.80 3fvbB1 GLU 46 HG2 -0.09 -0.06 0.05 -0.04 2.34 2.21 3fvbB1 GLU 46 HG3 -0.13 0.25 0.13 -0.04 2.34 2.55 3fvbB1 GLU 47 H -0.14 0.55 -0.14 -0.55 8.60 8.33 3fvbB1 GLU 47 HA -0.17 -0.01 0.47 -0.75 4.29 3.83 3fvbB1 GLU 47 HB2 -0.23 0.12 0.18 -0.04 2.09 2.12 3fvbB1 GLU 47 HB3 -0.30 -0.07 0.02 -0.04 1.99 1.60 3fvbB1 GLU 47 HG2 -0.28 0.21 0.03 -0.04 2.34 2.25 3fvbB1 GLU 47 HG3 -0.44 -0.05 0.00 -0.04 2.34 1.81 3fvbB1 SER 48 H 0.10 0.63 -0.08 -0.55 8.46 8.57 3fvbB1 SER 48 HA 0.26 -0.02 0.50 -0.75 4.49 4.48 3fvbB1 SER 48 HB2 0.33 -0.05 -0.01 -0.04 3.95 4.19 3fvbB1 SER 48 HB3 0.34 0.16 0.16 -0.04 3.93 4.54 3fvbB1 ILE 49 H 0.11 0.57 -0.11 -0.55 8.25 8.28 3fvbB1 ILE 49 HA 0.04 -0.01 0.51 -0.75 4.18 3.96 3fvbB1 ILE 49 HB 0.06 0.13 0.17 -0.04 1.89 2.21 3fvbB1 ILE 49 HG12 0.13 -0.05 0.04 -0.04 1.49 1.56 3fvbB1 ILE 49 HG13 0.29 0.04 0.08 -0.04 1.21 1.57 3fvbB1 ILE 49 HG23 0.11 -0.02 -0.06 -0.04 0.93 0.92 3fvbB1 ILE 49 HD13 0.11 -0.01 -0.04 -0.04 0.88 0.90 3fvbB1 GLU 50 H 0.00 0.59 -0.06 -0.55 8.60 8.59 3fvbB1 GLU 50 HA 0.03 -0.01 0.55 -0.75 4.29 4.12 3fvbB1 GLU 50 HB2 -0.12 0.16 0.17 -0.04 2.09 2.27 3fvbB1 GLU 50 HB3 -0.19 -0.08 0.04 -0.04 1.99 1.72 3fvbB1 GLU 50 HG2 -0.05 0.05 0.12 -0.04 2.34 2.41 3fvbB1 GLU 50 HG3 -0.13 -0.02 0.00 -0.04 2.34 2.15 3fvbB1 GLU 51 H -0.01 0.59 -0.12 -0.55 8.60 8.51 3fvbB1 GLU 51 HA -0.18 -0.02 0.56 -0.75 4.29 3.89 3fvbB1 GLU 51 HB2 -0.00 0.08 0.09 -0.04 2.09 2.22 3fvbB1 GLU 51 HB3 0.02 -0.06 0.14 -0.04 1.99 2.05 3fvbB1 GLU 51 HG2 0.16 0.38 0.06 -0.04 2.34 2.90 3fvbB1 GLU 51 HG3 -0.01 -0.08 -0.08 -0.04 2.34 2.13 3fvbB1 MET 52 H -0.03 0.57 -0.09 -0.55 8.47 8.37 3fvbB1 MET 52 HA -0.07 -0.01 0.51 -0.75 4.52 4.19 3fvbB1 MET 52 HB2 -0.19 0.22 0.20 -0.04 2.15 2.35 3fvbB1 MET 52 HB3 -0.19 -0.07 0.04 -0.04 2.03 1.77 3fvbB1 MET 52 HG2 -0.09 -0.06 0.04 -0.04 2.63 2.48 3fvbB1 MET 52 HG3 -0.02 0.27 0.06 -0.04 2.56 2.83 3fvbB1 MET 52 HE3 -0.05 -0.02 -0.15 -0.04 2.10 1.85 3fvbB1 HIS 53 H -0.06 0.49 -0.16 -0.55 8.41 8.13 3fvbB1 HIS 53 HA -0.02 0.01 0.57 -0.75 4.63 4.44 3fvbB1 HIS 53 HB2 -0.09 0.18 0.20 -0.04 3.26 3.51 3fvbB1 HIS 53 HB3 -0.02 -0.06 0.05 -0.04 3.20 3.13 3fvbB1 HIS 53 HD2 -0.05 0.12 -0.10 -0.04 6.97 6.89 3fvbB1 HIS 53 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.66 3fvbB1 HIS 54 H -0.01 0.46 -0.08 -0.55 8.41 8.24 3fvbB1 HIS 54 HA -0.01 0.00 0.46 -0.75 4.63 4.32 3fvbB1 HIS 54 HB2 0.03 0.15 0.22 -0.04 3.26 3.62 3fvbB1 HIS 54 HB3 -0.00 -0.06 -0.00 -0.04 3.20 3.09 3fvbB1 HIS 54 HD2 0.01 -0.04 -0.04 -0.04 6.97 6.85 3fvbB1 HIS 54 HE1 0.09 -0.02 -0.06 -0.04 7.75 7.71 3fvbB1 ALA 55 H 0.06 0.66 -0.09 -0.55 8.40 8.48 3fvbB1 ALA 55 HA 0.02 -0.03 0.41 -0.75 4.34 3.99 3fvbB1 ALA 55 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 3fvbB1 ASP 56 H -0.02 0.54 -0.20 -0.55 8.40 8.17 3fvbB1 ASP 56 HA -0.03 -0.01 0.43 -0.75 4.63 4.26 3fvbB1 ASP 56 HB2 -0.06 0.06 0.13 -0.04 2.71 2.80 3fvbB1 ASP 56 HB3 0.00 0.12 0.16 -0.04 2.70 2.93 3fvbB1 LYS 57 H 0.02 0.59 -0.09 -0.55 8.42 8.39 3fvbB1 LYS 57 HA -0.03 0.00 0.48 -0.75 4.32 4.02 3fvbB1 LYS 57 HB2 -0.02 0.15 0.19 -0.04 1.87 2.15 3fvbB1 LYS 57 HB3 -0.09 -0.07 -0.02 -0.04 1.79 1.57 3fvbB1 LYS 57 HG2 -0.02 -0.05 0.05 -0.04 1.46 1.41 3fvbB1 LYS 57 HG3 0.04 0.14 0.05 -0.04 1.46 1.65 3fvbB1 LYS 57 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 3fvbB1 LYS 57 HD3 -0.07 -0.04 0.01 -0.04 1.68 1.54 3fvbB1 LYS 57 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.90 3fvbB1 LYS 57 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 3fvbB1 LEU 58 H -0.05 0.58 -0.15 -0.55 8.37 8.20 3fvbB1 LEU 58 HA -0.12 -0.01 0.53 -0.75 4.35 3.99 3fvbB1 LEU 58 HB2 -0.03 0.14 0.17 -0.04 1.64 1.88 3fvbB1 LEU 58 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.55 3fvbB1 LEU 58 HG -0.16 0.09 0.03 -0.04 1.64 1.56 3fvbB1 LEU 58 HD13 -0.02 -0.03 -0.22 -0.04 0.93 0.61 3fvbB1 LEU 58 HD23 -0.33 -0.01 0.02 -0.04 0.89 0.52 3fvbB1 ILE 59 H -0.04 0.67 -0.02 -0.55 8.25 8.31 3fvbB1 ILE 59 HA -0.05 -0.03 0.39 -0.75 4.18 3.74 3fvbB1 ILE 59 HB -0.04 0.12 0.16 -0.04 1.89 2.08 3fvbB1 ILE 59 HG12 -0.06 -0.08 -0.02 -0.04 1.49 1.29 3fvbB1 ILE 59 HG13 -0.04 0.10 0.08 -0.04 1.21 1.32 3fvbB1 ILE 59 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.72 3fvbB1 ILE 59 HD13 -0.05 -0.02 -0.11 -0.04 0.88 0.67 3fvbB1 ASP 60 H -0.03 0.53 -0.21 -0.55 8.40 8.14 3fvbB1 ASP 60 HA -0.00 0.01 0.36 -0.75 4.63 4.24 3fvbB1 ASP 60 HB2 -0.02 0.12 0.14 -0.04 2.71 2.91 3fvbB1 ASP 60 HB3 -0.03 0.10 0.16 -0.04 2.70 2.89 3fvbB1 ARG 61 H -0.03 0.54 -0.12 -0.55 8.46 8.29 3fvbB1 ARG 61 HA 0.06 0.00 0.42 -0.75 4.34 4.06 3fvbB1 ARG 61 HB2 -0.07 0.06 0.13 -0.04 1.90 1.98 3fvbB1 ARG 61 HB3 -0.06 0.08 0.15 -0.04 1.80 1.93 3fvbB1 ARG 61 HG2 -0.05 -0.05 -0.02 -0.04 1.67 1.51 3fvbB1 ARG 61 HG3 0.05 -0.02 -0.16 -0.04 1.67 1.50 3fvbB1 ARG 61 HD2 0.05 0.02 0.04 -0.04 3.22 3.30 3fvbB1 ARG 61 HD3 -0.06 0.02 -0.04 -0.04 3.22 3.11 3fvbB1 ILE 62 H -0.00 0.63 -0.17 -0.55 8.25 8.16 3fvbB1 ILE 62 HA 0.03 -0.05 0.36 -0.75 4.18 3.77 3fvbB1 ILE 62 HB -0.02 0.16 0.09 -0.04 1.89 2.07 3fvbB1 ILE 62 HG12 0.03 -0.08 -0.04 -0.04 1.49 1.36 3fvbB1 ILE 62 HG13 0.00 0.10 0.02 -0.04 1.21 1.29 3fvbB1 ILE 62 HG23 -0.00 0.01 -0.49 -0.04 0.93 0.41 3fvbB1 ILE 62 HD13 -0.00 -0.03 -0.26 -0.04 0.88 0.54 3fvbB1 ILE 63 H 0.02 0.55 -0.15 -0.55 8.25 8.12 3fvbB1 ILE 63 HA 0.02 0.15 0.47 -0.75 4.18 4.06 3fvbB1 ILE 63 HB 0.03 0.09 0.15 -0.04 1.89 2.12 3fvbB1 ILE 63 HG12 -0.02 0.02 0.07 -0.04 1.49 1.51 3fvbB1 ILE 63 HG13 -0.04 0.06 0.09 -0.04 1.21 1.28 3fvbB1 ILE 63 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.87 3fvbB1 ILE 63 HD13 -0.04 -0.03 -0.02 -0.04 0.88 0.75 3fvbB1 PHE 64 H 0.17 0.50 -0.12 -0.55 8.34 8.34 3fvbB1 PHE 64 HA -0.00 0.01 0.47 -0.75 4.62 4.34 3fvbB1 PHE 64 HB2 -0.01 -0.01 0.12 -0.04 3.15 3.21 3fvbB1 PHE 64 HB3 -0.02 0.12 0.18 -0.04 3.06 3.30 3fvbB1 PHE 64 HD2 -0.01 0.00 -0.02 -0.04 7.28 7.22 3fvbB1 PHE 64 HE2 -0.00 -0.04 -0.00 -0.04 7.38 7.30 3fvbB1 PHE 64 HZ 0.00 -0.02 -0.00 -0.04 7.32 7.26 3fvbB1 LEU 65 H 0.07 0.45 -0.25 -0.55 8.37 8.10 3fvbB1 LEU 65 HA -0.25 0.35 0.62 -0.75 4.35 4.31 3fvbB1 LEU 65 HB2 0.02 0.06 0.12 -0.04 1.64 1.81 3fvbB1 LEU 65 HB3 -0.01 -0.19 0.23 -0.04 1.64 1.63 3fvbB1 LEU 65 HG 0.17 0.20 0.05 -0.04 1.64 2.02 3fvbB1 LEU 65 HD13 0.07 -0.07 -0.04 -0.04 0.93 0.85 3fvbB1 LEU 65 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 3fvbB1 GLU 66 H -0.06 0.44 -0.70 -0.55 8.60 7.73 3fvbB1 GLU 66 HA -0.01 0.11 0.31 -0.75 4.29 3.94 3fvbB1 GLU 66 HB2 -0.06 0.02 0.01 -0.04 2.09 2.02 3fvbB1 GLU 66 HB3 -0.03 -0.06 0.17 -0.04 1.99 2.03 3fvbB1 GLU 66 HG2 -0.07 0.03 0.00 -0.04 2.34 2.26 3fvbB1 GLU 66 HG3 -0.17 0.15 -0.33 -0.04 2.34 1.96 3fvbB1 GLY 67 H 0.01 0.51 -0.14 -0.55 8.43 8.27 3fvbB1 GLY 67 HA2 0.06 0.13 0.74 -0.51 4.01 4.43 3fvbB1 GLY 67 HA3 0.04 -0.07 0.20 -0.51 4.01 3.68 3fvbB1 PHE 68 H 0.17 0.13 0.05 -0.55 8.34 8.14 3fvbB1 PHE 68 HA 0.00 0.28 0.91 -0.75 4.62 5.06 3fvbB1 PHE 68 HB2 -0.00 0.01 -0.04 -0.04 3.15 3.08 3fvbB1 PHE 68 HB3 -0.00 -0.06 0.09 -0.04 3.06 3.05 3fvbB1 PHE 68 HD2 -0.00 -0.03 -0.11 -0.04 7.28 7.10 3fvbB1 PHE 68 HE2 0.00 -0.05 -0.02 -0.04 7.38 7.26 3fvbB1 PHE 68 HZ -0.00 -0.04 -0.01 -0.04 7.32 7.23 3fvbB1 PRO 69 HA -0.09 0.02 0.42 -0.51 4.44 4.27 3fvbB1 PRO 69 HB2 -0.24 -0.00 -0.06 -0.04 2.28 1.93 3fvbB1 PRO 69 HB3 -0.11 0.01 0.02 -0.04 2.02 1.89 3fvbB1 PRO 69 HG2 -0.18 0.04 0.06 -0.04 2.03 1.91 3fvbB1 PRO 69 HG3 -0.11 0.06 0.02 -0.04 2.03 1.95 3fvbB1 PRO 69 HD2 -0.72 0.07 0.17 -0.04 3.68 3.16 3fvbB1 PRO 69 HD3 -0.19 0.33 0.18 -0.04 3.65 3.93 3fvbB1 ASN 70 H -0.03 0.15 0.17 -0.55 8.53 8.27 3fvbB1 ASN 70 HA -0.01 0.17 0.89 -0.75 4.76 5.06 3fvbB1 ASN 70 HB2 0.07 0.08 0.06 -0.04 2.88 3.05 3fvbB1 ASN 70 HB3 0.04 0.02 0.23 -0.04 2.79 3.03 3fvbB1 ASN 70 HD21 0.06 -0.05 -0.04 -0.04 7.03 6.97 3fvbB1 ASN 70 HD22 0.03 0.06 0.02 -0.04 7.74 7.81 3fvbB1 LEU 71 H -0.03 0.25 0.08 -0.55 8.37 8.12 3fvbB1 LEU 71 HA 0.02 0.25 0.84 -0.75 4.35 4.70 3fvbB1 LEU 71 HB2 -0.04 0.02 0.03 -0.04 1.64 1.61 3fvbB1 LEU 71 HB3 -0.02 0.02 0.15 -0.04 1.64 1.75 3fvbB1 LEU 71 HG -0.03 0.04 -0.09 -0.04 1.64 1.51 3fvbB1 LEU 71 HD13 -0.11 -0.03 -0.31 -0.04 0.93 0.44 3fvbB1 LEU 71 HD23 -0.05 0.00 -0.03 -0.04 0.89 0.77 3fvbB1 GLN 72 H 0.05 0.04 -0.15 -0.55 8.47 7.87 3fvbB1 GLN 72 HA 0.04 0.16 0.54 -0.75 4.36 4.33 3fvbB1 GLN 72 HB2 0.06 -0.02 0.06 -0.04 2.15 2.21 3fvbB1 GLN 72 HB3 0.06 -0.01 0.02 -0.04 2.02 2.05 3fvbB1 GLN 72 HG2 0.04 -0.01 -0.02 -0.04 2.40 2.38 3fvbB1 GLN 72 HG3 0.05 0.01 -0.07 -0.04 2.39 2.34 3fvbB1 GLN 72 HE21 0.02 -0.00 0.05 -0.04 6.97 7.00 3fvbB1 GLN 72 HE22 0.03 0.02 0.17 -0.04 7.69 7.87 3fvbB1 THR 73 H 0.11 0.13 -0.16 -0.55 8.28 7.82 3fvbB1 THR 73 HA 0.10 0.22 0.89 -0.75 4.39 4.85 3fvbB1 THR 73 HB 0.30 0.06 0.00 -0.04 4.32 4.64 3fvbB1 THR 73 HG23 0.08 -0.01 -0.22 -0.04 1.22 1.03 3fvbB1 VAL 74 H 0.07 0.23 0.12 -0.55 8.24 8.11 3fvbB1 VAL 74 HA -0.14 0.19 0.85 -0.75 4.13 4.27 3fvbB1 VAL 74 HB -0.14 -0.07 -0.19 -0.04 2.12 1.68 3fvbB1 VAL 74 HG13 -0.02 0.02 -0.29 -0.04 0.97 0.64 3fvbB1 VAL 74 HG23 -0.08 0.05 -0.14 -0.04 0.95 0.74 3fvbB1 SER 75 H -0.66 0.29 0.19 -0.55 8.46 7.73 3fvbB1 SER 75 HA -1.16 0.07 0.27 -0.75 4.49 2.92 3fvbB1 SER 75 HB2 -0.38 0.04 0.07 -0.04 3.95 3.64 3fvbB1 SER 75 HB3 -1.01 -0.04 -0.17 -0.04 3.93 2.67 3fvbB1 PRO 76 HA -0.04 0.03 0.45 -0.51 4.44 4.36 3fvbB1 PRO 76 HB2 -0.00 -0.00 0.01 -0.04 2.28 2.25 3fvbB1 PRO 76 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 3fvbB1 PRO 76 HG2 0.05 0.02 0.07 -0.04 2.03 2.13 3fvbB1 PRO 76 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 3fvbB1 PRO 76 HD2 -0.04 0.07 0.17 -0.04 3.68 3.83 3fvbB1 PRO 76 HD3 0.00 0.10 0.18 -0.04 3.65 3.89 3fvbB1 LEU 77 H -0.03 0.09 0.18 -0.55 8.37 8.06 3fvbB1 LEU 77 HA -0.05 0.09 0.51 -0.75 4.35 4.14 3fvbB1 LEU 77 HB2 -0.02 -0.03 0.04 -0.04 1.64 1.59 3fvbB1 LEU 77 HB3 -0.05 -0.01 -0.05 -0.04 1.64 1.49 3fvbB1 LEU 77 HG -0.05 0.03 0.07 -0.04 1.64 1.64 3fvbB1 LEU 77 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.80 3fvbB1 LEU 77 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 3fvbB1 ARG 78 H 0.00 0.21 0.11 -0.55 8.46 8.23 3fvbB1 ARG 78 HA 0.05 0.15 0.76 -0.75 4.34 4.55 3fvbB1 ARG 78 HB2 0.10 0.01 0.15 -0.04 1.90 2.12 3fvbB1 ARG 78 HB3 0.10 -0.04 0.01 -0.04 1.80 1.83 3fvbB1 ARG 78 HG2 0.05 0.03 -0.05 -0.04 1.67 1.65 3fvbB1 ARG 78 HG3 0.03 0.08 -0.16 -0.04 1.67 1.58 3fvbB1 ARG 78 HD2 0.07 0.07 0.04 -0.04 3.22 3.37 3fvbB1 ARG 78 HD3 0.07 -0.05 0.01 -0.04 3.22 3.21 3fvbB1 ILE 79 H 0.09 0.25 0.00 -0.55 8.25 8.04 3fvbB1 ILE 79 HA 0.22 0.15 0.93 -0.75 4.18 4.72 3fvbB1 ILE 79 HB 0.09 0.00 0.05 -0.04 1.89 2.00 3fvbB1 ILE 79 HG12 -0.00 -0.07 -0.34 -0.04 1.49 1.05 3fvbB1 ILE 79 HG13 0.00 0.03 -0.09 -0.04 1.21 1.12 3fvbB1 ILE 79 HG23 0.15 0.04 -0.12 -0.04 0.93 0.96 3fvbB1 ILE 79 HD13 -0.21 0.05 -0.10 -0.04 0.88 0.58 3fvbB1 GLY 80 H 0.79 0.13 0.09 -0.55 8.43 8.89 3fvbB1 GLY 80 HA2 0.16 0.09 0.41 -0.51 4.01 4.16 3fvbB1 GLY 80 HA3 0.15 -0.05 0.00 -0.51 4.01 3.60 3fvbB1 GLN 81 H 0.10 0.01 0.15 -0.55 8.47 8.19 3fvbB1 GLN 81 HA 0.29 0.28 0.85 -0.75 4.36 5.02 3fvbB1 GLN 81 HB2 0.01 -0.05 0.05 -0.04 2.15 2.12 3fvbB1 GLN 81 HB3 -0.03 0.04 0.13 -0.04 2.02 2.12 3fvbB1 GLN 81 HG2 0.14 0.07 -0.08 -0.04 2.40 2.49 3fvbB1 GLN 81 HG3 0.12 0.02 -0.31 -0.04 2.39 2.18 3fvbB1 GLN 81 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.95 3fvbB1 GLN 81 HE22 0.07 0.08 -0.04 -0.04 7.69 7.76 3fvbB1 ASN 82 H 0.04 -0.01 0.12 -0.55 8.53 8.14 3fvbB1 ASN 82 HA -0.64 0.27 0.32 -0.75 4.76 3.94 3fvbB1 ASN 82 HB2 -0.17 -0.06 0.18 -0.04 2.88 2.79 3fvbB1 ASN 82 HB3 -0.25 0.26 0.08 -0.04 2.79 2.84 3fvbB1 ASN 82 HD21 -0.06 0.04 -0.04 -0.04 7.03 6.93 3fvbB1 ASN 82 HD22 -0.10 0.16 -0.10 -0.04 7.74 7.65 3fvbB1 VAL 83 H -0.09 0.25 0.12 -0.55 8.24 7.98 3fvbB1 VAL 83 HA 0.12 0.12 0.24 -0.75 4.13 3.86 3fvbB1 VAL 83 HB -0.13 -0.03 0.14 -0.04 2.12 2.07 3fvbB1 VAL 83 HG13 0.06 0.03 -0.16 -0.04 0.97 0.86 3fvbB1 VAL 83 HG23 -0.49 0.04 0.04 -0.04 0.95 0.49 3fvbB1 LYS 84 H -0.07 0.11 -0.05 -0.55 8.42 7.87 3fvbB1 LYS 84 HA -0.12 0.12 0.46 -0.75 4.32 4.03 3fvbB1 LYS 84 HB2 -0.10 0.04 0.09 -0.04 1.87 1.86 3fvbB1 LYS 84 HB3 -0.06 -0.03 0.07 -0.04 1.79 1.72 3fvbB1 LYS 84 HG2 -0.06 -0.00 -0.22 -0.04 1.46 1.15 3fvbB1 LYS 84 HG3 -0.10 0.02 0.04 -0.04 1.46 1.38 3fvbB1 LYS 84 HD2 -0.08 0.02 -0.01 -0.04 1.69 1.58 3fvbB1 LYS 84 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.56 3fvbB1 LYS 84 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 3fvbB1 LYS 84 HE3 -0.06 0.02 -0.02 -0.04 2.99 2.88 3fvbB1 GLU 85 H -0.02 0.05 -0.26 -0.55 8.60 7.82 3fvbB1 GLU 85 HA 0.00 0.10 0.41 -0.75 4.29 4.06 3fvbB1 GLU 85 HB2 0.04 -0.20 0.17 -0.04 2.09 2.06 3fvbB1 GLU 85 HB3 0.06 0.06 0.06 -0.04 1.99 2.12 3fvbB1 GLU 85 HG2 0.00 0.09 0.02 -0.04 2.34 2.41 3fvbB1 GLU 85 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.27 3fvbB1 VAL 86 H 0.01 0.53 -0.14 -0.55 8.24 8.10 3fvbB1 VAL 86 HA -0.33 -0.02 0.57 -0.75 4.13 3.60 3fvbB1 VAL 86 HB -0.06 0.15 0.15 -0.04 2.12 2.32 3fvbB1 VAL 86 HG13 -0.49 0.01 -0.11 -0.04 0.97 0.34 3fvbB1 VAL 86 HG23 -0.11 0.00 -0.06 -0.04 0.95 0.74 3fvbB1 LEU 87 H -0.06 0.52 -0.04 -0.55 8.37 8.25 3fvbB1 LEU 87 HA -0.04 0.04 0.46 -0.75 4.35 4.06 3fvbB1 LEU 87 HB2 -0.10 0.08 0.16 -0.04 1.64 1.74 3fvbB1 LEU 87 HB3 -0.11 0.00 0.02 -0.04 1.64 1.51 3fvbB1 LEU 87 HG -0.04 0.08 0.06 -0.04 1.64 1.69 3fvbB1 LEU 87 HD13 -0.25 -0.02 -0.11 -0.04 0.93 0.50 3fvbB1 LEU 87 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 3fvbB1 GLU 88 H -0.03 0.54 -0.08 -0.55 8.60 8.49 3fvbB1 GLU 88 HA 0.01 0.03 0.50 -0.75 4.29 4.07 3fvbB1 GLU 88 HB2 0.01 0.02 0.14 -0.04 2.09 2.21 3fvbB1 GLU 88 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.94 3fvbB1 GLU 88 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.29 3fvbB1 GLU 88 HG3 -0.04 0.12 0.07 -0.04 2.34 2.44 3fvbB1 ALA 89 H 0.06 0.57 -0.18 -0.55 8.40 8.31 3fvbB1 ALA 89 HA 0.10 0.00 0.41 -0.75 4.34 4.10 3fvbB1 ALA 89 HB3 0.22 0.04 0.02 -0.04 1.41 1.64 3fvbB1 ASP 90 H 0.14 0.60 -0.04 -0.55 8.40 8.55 3fvbB1 ASP 90 HA 0.35 0.02 0.51 -0.75 4.63 4.75 3fvbB1 ASP 90 HB2 0.03 0.11 0.17 -0.04 2.71 2.98 3fvbB1 ASP 90 HB3 0.03 -0.05 0.01 -0.04 2.70 2.64 3fvbB1 LEU 91 H 0.04 0.56 -0.21 -0.55 8.37 8.21 3fvbB1 LEU 91 HA -0.05 -0.01 0.37 -0.75 4.35 3.91 3fvbB1 LEU 91 HB2 -0.02 0.07 0.10 -0.04 1.64 1.75 3fvbB1 LEU 91 HB3 0.06 0.09 0.17 -0.04 1.64 1.92 3fvbB1 LEU 91 HG 0.28 -0.02 -0.15 -0.04 1.64 1.71 3fvbB1 LEU 91 HD13 -0.12 -0.02 0.06 -0.04 0.93 0.81 3fvbB1 LEU 91 HD23 0.09 -0.00 -0.06 -0.04 0.89 0.88 3fvbB1 LYS 92 H 0.10 0.63 -0.07 -0.55 8.42 8.52 3fvbB1 LYS 92 HA 0.18 -0.01 0.46 -0.75 4.32 4.20 3fvbB1 LYS 92 HB2 0.08 0.13 0.16 -0.04 1.87 2.20 3fvbB1 LYS 92 HB3 0.07 -0.04 -0.01 -0.04 1.79 1.77 3fvbB1 LYS 92 HG2 0.06 -0.05 0.04 -0.04 1.46 1.47 3fvbB1 LYS 92 HG3 0.07 0.13 0.08 -0.04 1.46 1.70 3fvbB1 LYS 92 HD2 0.06 -0.00 -0.04 -0.04 1.69 1.67 3fvbB1 LYS 92 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 3fvbB1 LYS 92 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 3fvbB1 LYS 92 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3fvbB1 GLY 93 H 0.11 0.50 -0.20 -0.55 8.43 8.30 3fvbB1 GLY 93 HA2 0.05 0.01 0.48 -0.51 4.01 4.03 3fvbB1 GLY 93 HA3 0.09 0.08 0.33 -0.51 4.01 4.00 3fvbB1 GLU 94 H 0.08 0.60 -0.07 -0.55 8.60 8.67 3fvbB1 GLU 94 HA 0.05 -0.01 0.49 -0.75 4.29 4.06 3fvbB1 GLU 94 HB2 -0.12 0.12 0.17 -0.04 2.09 2.22 3fvbB1 GLU 94 HB3 -0.09 -0.04 0.03 -0.04 1.99 1.85 3fvbB1 GLU 94 HG2 0.17 0.20 0.04 -0.04 2.34 2.72 3fvbB1 GLU 94 HG3 -0.11 -0.04 -0.10 -0.04 2.34 2.04 3fvbB1 TYR 95 H 0.07 0.63 -0.06 -0.55 8.29 8.38 3fvbB1 TYR 95 HA 0.00 -0.01 0.55 -0.75 4.56 4.35 3fvbB1 TYR 95 HB2 0.01 0.13 0.19 -0.04 3.06 3.35 3fvbB1 TYR 95 HB3 -0.00 -0.04 0.03 -0.04 2.98 2.93 3fvbB1 TYR 95 HD2 0.00 0.01 -0.02 -0.04 7.15 7.11 3fvbB1 TYR 95 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.78 3fvbB1 ASP 96 H 0.09 0.54 -0.17 -0.55 8.40 8.31 3fvbB1 ASP 96 HA 0.03 0.00 0.44 -0.75 4.63 4.35 3fvbB1 ASP 96 HB2 0.02 0.19 0.20 -0.04 2.71 3.07 3fvbB1 ASP 96 HB3 0.01 -0.06 -0.01 -0.04 2.70 2.59 3fvbB1 ALA 97 H -0.06 0.51 -0.11 -0.55 8.40 8.20 3fvbB1 ALA 97 HA -0.40 0.01 0.49 -0.75 4.34 3.69 3fvbB1 ALA 97 HB3 -0.23 0.03 0.09 -0.04 1.41 1.26 3fvbB1 ARG 98 H -0.10 0.67 -0.07 -0.55 8.46 8.41 3fvbB1 ARG 98 HA -0.03 -0.02 0.48 -0.75 4.34 4.01 3fvbB1 ARG 98 HB2 -0.02 0.05 0.10 -0.04 1.90 1.99 3fvbB1 ARG 98 HB3 0.06 0.12 0.18 -0.04 1.80 2.12 3fvbB1 ARG 98 HG2 0.06 -0.05 -0.14 -0.04 1.67 1.50 3fvbB1 ARG 98 HG3 0.05 -0.02 0.04 -0.04 1.67 1.69 3fvbB1 ARG 98 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.21 3fvbB1 ARG 98 HD3 0.18 0.02 -0.02 -0.04 3.22 3.36 3fvbB1 ALA 99 H -0.00 0.62 -0.13 -0.55 8.40 8.34 3fvbB1 ALA 99 HA 0.02 -0.01 0.44 -0.75 4.34 4.04 3fvbB1 ALA 99 HB3 0.02 0.03 0.11 -0.04 1.41 1.52 3fvbB1 SER 100 H -0.10 0.55 -0.14 -0.55 8.46 8.21 3fvbB1 SER 100 HA -0.00 -0.00 0.51 -0.75 4.49 4.24 3fvbB1 SER 100 HB2 -0.04 0.09 0.15 -0.04 3.95 4.10 3fvbB1 SER 100 HB3 -0.25 0.11 0.19 -0.04 3.93 3.93 3fvbB1 TYR 101 H -0.12 0.64 -0.09 -0.55 8.29 8.17 3fvbB1 TYR 101 HA -0.03 -0.01 0.47 -0.75 4.56 4.23 3fvbB1 TYR 101 HB2 0.09 0.07 0.11 -0.04 3.06 3.29 3fvbB1 TYR 101 HB3 0.21 0.01 0.09 -0.04 2.98 3.24 3fvbB1 TYR 101 HD2 0.12 -0.05 -0.26 -0.04 7.15 6.92 3fvbB1 TYR 101 HE2 0.11 -0.03 -0.02 -0.04 6.85 6.87 3fvbB1 LYS 102 H 0.09 0.61 -0.06 -0.55 8.42 8.50 3fvbB1 LYS 102 HA 0.06 0.01 0.57 -0.75 4.32 4.20 3fvbB1 LYS 102 HB2 0.06 0.02 0.13 -0.04 1.87 2.04 3fvbB1 LYS 102 HB3 0.03 0.13 0.18 -0.04 1.79 2.10 3fvbB1 LYS 102 HG2 0.02 -0.01 -0.20 -0.04 1.46 1.23 3fvbB1 LYS 102 HG3 0.04 -0.05 0.03 -0.04 1.46 1.44 3fvbB1 LYS 102 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.68 3fvbB1 LYS 102 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 3fvbB1 LYS 102 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 3fvbB1 LYS 102 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 3fvbB1 GLU 103 H -0.00 0.58 -0.11 -0.55 8.60 8.52 3fvbB1 GLU 103 HA -0.03 0.01 0.38 -0.75 4.29 3.91 3fvbB1 GLU 103 HB2 -0.02 0.03 0.13 -0.04 2.09 2.20 3fvbB1 GLU 103 HB3 -0.04 0.12 0.17 -0.04 1.99 2.20 3fvbB1 GLU 103 HG2 -0.05 -0.04 -0.14 -0.04 2.34 2.07 3fvbB1 GLU 103 HG3 -0.03 -0.04 0.07 -0.04 2.34 2.30 3fvbB1 SER 104 H -0.16 0.50 -0.19 -0.55 8.46 8.07 3fvbB1 SER 104 HA -0.31 -0.02 0.34 -0.75 4.49 3.75 3fvbB1 SER 104 HB2 -1.03 0.06 0.19 -0.04 3.95 3.13 3fvbB1 SER 104 HB3 -2.05 -0.09 0.01 -0.04 3.93 1.76 3fvbB1 ARG 105 H -0.14 0.72 -0.08 -0.55 8.46 8.40 3fvbB1 ARG 105 HA 0.04 -0.04 0.45 -0.75 4.34 4.03 3fvbB1 ARG 105 HB2 0.10 -0.03 0.12 -0.04 1.90 2.04 3fvbB1 ARG 105 HB3 0.12 0.05 0.09 -0.04 1.80 2.02 3fvbB1 ARG 105 HG2 0.07 -0.05 0.02 -0.04 1.67 1.67 3fvbB1 ARG 105 HG3 0.03 0.27 0.16 -0.04 1.67 2.08 3fvbB1 ARG 105 HD2 0.04 0.00 -0.07 -0.04 3.22 3.15 3fvbB1 ARG 105 HD3 0.04 -0.04 -0.52 -0.04 3.22 2.67 3fvbB1 GLU 106 H -0.04 0.44 -0.35 -0.55 8.60 8.10 3fvbB1 GLU 106 HA 0.02 0.02 0.41 -0.75 4.29 3.98 3fvbB1 GLU 106 HB2 -0.02 0.17 0.16 -0.04 2.09 2.36 3fvbB1 GLU 106 HB3 0.00 -0.05 0.04 -0.04 1.99 1.94 3fvbB1 GLU 106 HG2 0.02 -0.06 0.02 -0.04 2.34 2.28 3fvbB1 GLU 106 HG3 0.01 0.09 0.07 -0.04 2.34 2.47 3fvbB1 ILE 107 H -0.07 0.50 -0.05 -0.55 8.25 8.09 3fvbB1 ILE 107 HA -0.03 0.04 0.49 -0.75 4.18 3.92 3fvbB1 ILE 107 HB -0.10 0.08 0.16 -0.04 1.89 2.00 3fvbB1 ILE 107 HG12 -0.03 -0.04 0.02 -0.04 1.49 1.40 3fvbB1 ILE 107 HG13 -0.04 0.10 0.07 -0.04 1.21 1.29 3fvbB1 ILE 107 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 3fvbB1 ILE 107 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.71 3fvbB1 CYS 108 H -0.05 0.68 -0.07 -0.55 8.50 8.51 3fvbB1 CYS 108 HA -0.02 -0.05 0.42 -0.75 4.58 4.17 3fvbB1 CYS 108 HB2 0.07 0.12 0.13 -0.04 2.97 3.24 3fvbB1 CYS 108 HB3 0.04 0.07 0.04 -0.04 2.97 3.09 3fvbB1 ASP 109 H 0.02 0.61 -0.18 -0.55 8.40 8.30 3fvbB1 ASP 109 HA 0.10 -0.05 0.37 -0.75 4.63 4.30 3fvbB1 ASP 109 HB2 0.10 0.05 0.14 -0.04 2.71 2.95 3fvbB1 ASP 109 HB3 0.06 0.13 0.20 -0.04 2.70 3.04 3fvbB1 LYS 110 H 0.01 0.58 -0.13 -0.55 8.42 8.33 3fvbB1 LYS 110 HA 0.03 0.01 0.33 -0.75 4.32 3.94 3fvbB1 LEU 111 H -0.05 0.39 -0.30 -0.55 8.37 7.87 3fvbB1 LEU 111 HA -0.03 0.15 0.63 -0.75 4.35 4.35 3fvbB1 LEU 111 HB2 -0.05 -0.02 0.10 -0.04 1.64 1.63 3fvbB1 LEU 111 HB3 -0.04 -0.07 0.18 -0.04 1.64 1.66 3fvbB1 LEU 111 HG -0.02 0.16 0.02 -0.04 1.64 1.76 3fvbB1 LEU 111 HD13 -0.02 -0.05 -0.04 -0.04 0.93 0.79 3fvbB1 LEU 111 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.80 3fvbB1 GLY 112 H -0.18 0.43 -0.39 -0.55 8.43 7.74 3fvbB1 GLY 112 HA2 -0.73 0.05 0.31 -0.51 4.01 3.12 3fvbB1 GLY 112 HA3 -0.21 0.07 0.39 -0.51 4.01 3.75 3fvbB1 ASP 113 H -0.27 0.42 -0.14 -0.55 8.40 7.87 3fvbB1 ASP 113 HA -0.17 0.20 0.94 -0.75 4.63 4.85 3fvbB1 ASP 113 HB2 -0.06 0.10 0.07 -0.04 2.71 2.79 3fvbB1 ASP 113 HB3 -0.05 -0.05 0.23 -0.04 2.70 2.80 3fvbB1 TYR 114 H -0.26 0.37 -0.05 -0.55 8.29 7.80 3fvbB1 TYR 114 HA 0.04 0.10 0.27 -0.75 4.56 4.21 3fvbB1 TYR 114 HB2 0.02 0.04 0.05 -0.04 3.06 3.13 3fvbB1 TYR 114 HB3 0.02 0.01 0.05 -0.04 2.98 3.02 3fvbB1 TYR 114 HD2 0.02 -0.02 -0.00 -0.04 7.15 7.11 3fvbB1 TYR 114 HE2 0.02 0.06 0.06 -0.04 6.85 6.95 3fvbB1 VAL 115 H 0.08 0.13 -0.12 -0.55 8.24 7.78 3fvbB1 VAL 115 HA 0.04 0.13 0.54 -0.75 4.13 4.09 3fvbB1 VAL 115 HB 0.04 0.01 0.07 -0.04 2.12 2.21 3fvbB1 VAL 115 HG13 -0.06 0.02 -0.07 -0.04 0.97 0.83 3fvbB1 VAL 115 HG23 0.04 0.02 0.01 -0.04 0.95 0.98 3fvbB1 SER 116 H 0.04 0.11 -0.17 -0.55 8.46 7.90 3fvbB1 SER 116 HA -0.02 0.09 0.58 -0.75 4.49 4.39 3fvbB1 SER 116 HB2 0.08 0.08 0.10 -0.04 3.95 4.16 3fvbB1 SER 116 HB3 0.15 0.01 -0.01 -0.04 3.93 4.04 3fvbB1 LYS 117 H 0.08 0.52 -0.15 -0.55 8.42 8.31 3fvbB1 LYS 117 HA 0.21 0.01 0.49 -0.75 4.32 4.28 3fvbB1 LYS 117 HB2 0.09 -0.01 -0.03 -0.04 1.87 1.89 3fvbB1 LYS 117 HB3 0.15 0.10 0.11 -0.04 1.79 2.10 3fvbB1 LYS 117 HG2 0.11 -0.06 -0.19 -0.04 1.46 1.28 3fvbB1 LYS 117 HG3 0.10 0.15 0.09 -0.04 1.46 1.76 3fvbB1 LYS 117 HD2 0.12 -0.01 -0.03 -0.04 1.69 1.73 3fvbB1 LYS 117 HD3 0.23 -0.01 -0.02 -0.04 1.68 1.83 3fvbB1 LYS 117 HE2 0.16 -0.01 -0.01 -0.04 2.99 3.09 3fvbB1 LYS 117 HE3 0.22 0.09 0.05 -0.04 2.99 3.30 3fvbB1 GLN 118 H 0.08 0.45 -0.29 -0.55 8.47 8.16 3fvbB1 GLN 118 HA 0.05 0.00 0.41 -0.75 4.36 4.07 3fvbB1 GLN 118 HB2 0.05 0.07 0.15 -0.04 2.15 2.38 3fvbB1 GLN 118 HB3 0.01 0.12 0.16 -0.04 2.02 2.26 3fvbB1 GLN 118 HG2 0.01 0.01 0.01 -0.04 2.40 2.38 3fvbB1 GLN 118 HG3 -0.01 -0.01 -0.11 -0.04 2.39 2.22 3fvbB1 GLN 118 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 3fvbB1 GLN 118 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 3fvbB1 LEU 119 H -0.04 0.42 -0.21 -0.55 8.37 8.00 3fvbB1 LEU 119 HA -0.13 0.02 0.54 -0.75 4.35 4.03 3fvbB1 LEU 119 HB2 -0.15 0.03 0.13 -0.04 1.64 1.61 3fvbB1 LEU 119 HB3 -0.27 0.12 0.19 -0.04 1.64 1.63 3fvbB1 LEU 119 HG -0.53 -0.02 -0.20 -0.04 1.64 0.85 3fvbB1 LEU 119 HD13 -0.20 -0.02 0.02 -0.04 0.93 0.69 3fvbB1 LEU 119 HD23 -0.24 -0.00 -0.07 -0.04 0.89 0.53 3fvbB1 PHE 120 H -0.02 0.58 -0.08 -0.55 8.34 8.27 3fvbB1 PHE 120 HA -0.22 -0.01 0.56 -0.75 4.62 4.21 3fvbB1 PHE 120 HB2 -0.02 0.10 0.14 -0.04 3.15 3.34 3fvbB1 PHE 120 HB3 -0.01 0.05 0.09 -0.04 3.06 3.15 3fvbB1 PHE 120 HD2 -0.18 0.03 -0.05 -0.04 7.28 7.04 3fvbB1 PHE 120 HE2 -0.05 -0.01 -0.07 -0.04 7.38 7.21 3fvbB1 PHE 120 HZ -0.01 -0.01 -0.43 -0.04 7.32 6.84 3fvbB1 ASP 121 H 0.09 0.54 -0.16 -0.55 8.40 8.32 3fvbB1 ASP 121 HA 0.08 -0.00 0.46 -0.75 4.63 4.41 3fvbB1 ASP 121 HB2 0.04 0.12 0.18 -0.04 2.71 3.01 3fvbB1 ASP 121 HB3 0.04 -0.04 0.00 -0.04 2.70 2.66 3fvbB1 GLU 122 H -0.02 0.58 -0.09 -0.55 8.60 8.52 3fvbB1 GLU 122 HA -0.00 0.01 0.53 -0.75 4.29 4.07 3fvbB1 GLU 122 HB2 -0.03 0.00 0.13 -0.04 2.09 2.15 3fvbB1 GLU 122 HB3 -0.08 0.14 0.23 -0.04 1.99 2.24 3fvbB1 GLU 122 HG2 -0.06 -0.01 -0.28 -0.04 2.34 1.95 3fvbB1 GLU 122 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.26 3fvbB1 LEU 123 H -0.15 0.57 -0.08 -0.55 8.37 8.17 3fvbB1 LEU 123 HA -0.27 0.01 0.43 -0.75 4.35 3.76 3fvbB1 LEU 123 HB2 -0.38 0.10 0.16 -0.04 1.64 1.48 3fvbB1 LEU 123 HB3 -0.44 -0.06 0.02 -0.04 1.64 1.12 3fvbB1 LEU 123 HG -0.41 0.25 0.07 -0.04 1.64 1.50 3fvbB1 LEU 123 HD13 -0.71 -0.02 -0.03 -0.04 0.93 0.13 3fvbB1 LEU 123 HD23 -0.69 -0.02 0.01 -0.04 0.89 0.15 3fvbB1 LEU 124 H 0.08 0.67 -0.12 -0.55 8.37 8.45 3fvbB1 LEU 124 HA 0.24 -0.03 0.44 -0.75 4.35 4.24 3fvbB1 LEU 124 HB2 0.19 0.10 0.09 -0.04 1.64 1.98 3fvbB1 LEU 124 HB3 0.10 0.12 0.17 -0.04 1.64 1.99 3fvbB1 LEU 124 HG 0.09 -0.04 -0.14 -0.04 1.64 1.51 3fvbB1 LEU 124 HD13 0.13 -0.04 0.06 -0.04 0.93 1.04 3fvbB1 LEU 124 HD23 0.09 0.00 -0.04 -0.04 0.89 0.90 3fvbB1 ALA 125 H 0.06 0.59 -0.11 -0.55 8.40 8.39 3fvbB1 ALA 125 HA 0.06 -0.02 0.45 -0.75 4.34 4.08 3fvbB1 ALA 125 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 3fvbB1 ASP 126 H 0.06 0.53 -0.19 -0.55 8.40 8.25 3fvbB1 ASP 126 HA 0.09 -0.00 0.43 -0.75 4.63 4.40 3fvbB1 ASP 126 HB2 0.11 0.14 0.20 -0.04 2.71 3.12 3fvbB1 ASP 126 HB3 0.27 -0.07 -0.01 -0.04 2.70 2.86 3fvbB1 GLU 127 H 0.15 0.67 -0.04 -0.55 8.60 8.83 3fvbB1 GLU 127 HA 0.19 0.00 0.49 -0.75 4.29 4.22 3fvbB1 GLU 127 HB2 0.12 0.07 0.11 -0.04 2.09 2.34 3fvbB1 GLU 127 HB3 0.09 -0.05 0.09 -0.04 1.99 2.08 3fvbB1 GLU 127 HG2 0.29 0.37 0.02 -0.04 2.34 2.99 3fvbB1 GLU 127 HG3 0.20 -0.07 -0.10 -0.04 2.34 2.33 3fvbB1 GLU 128 H 0.08 0.68 -0.04 -0.55 8.60 8.77 3fvbB1 GLU 128 HA -0.00 -0.02 0.53 -0.75 4.29 4.04 3fvbB1 GLU 128 HB2 0.05 0.13 0.16 -0.04 2.09 2.39 3fvbB1 GLU 128 HB3 0.04 -0.05 0.04 -0.04 1.99 1.98 3fvbB1 GLU 128 HG2 0.03 -0.07 0.04 -0.04 2.34 2.30 3fvbB1 GLU 128 HG3 0.06 0.20 0.07 -0.04 2.34 2.63 3fvbB1 GLY 129 H 0.07 0.60 -0.15 -0.55 8.43 8.41 3fvbB1 GLY 129 HA2 0.07 -0.01 0.49 -0.51 4.01 4.05 3fvbB1 GLY 129 HA3 0.08 0.11 0.32 -0.51 4.01 4.00 3fvbB1 HIS 130 H 0.17 0.44 -0.18 -0.55 8.41 8.30 3fvbB1 HIS 130 HA 0.08 0.02 0.49 -0.75 4.63 4.46 3fvbB1 HIS 130 HB2 0.06 0.07 0.13 -0.04 3.26 3.48 3fvbB1 HIS 130 HB3 0.06 0.07 0.13 -0.04 3.20 3.41 3fvbB1 HIS 130 HD2 -0.00 -0.03 0.09 -0.04 6.97 6.99 3fvbB1 HIS 130 HE1 -0.46 -0.00 -0.02 -0.04 7.75 7.22 3fvbB1 ILE 131 H 0.02 0.66 -0.04 -0.55 8.25 8.34 3fvbB1 ILE 131 HA -0.19 -0.03 0.44 -0.75 4.18 3.64 3fvbB1 ILE 131 HB -0.12 0.14 0.21 -0.04 1.89 2.09 3fvbB1 ILE 131 HG12 -0.61 -0.06 -0.02 -0.04 1.49 0.76 3fvbB1 ILE 131 HG13 -0.18 0.10 0.03 -0.04 1.21 1.13 3fvbB1 ILE 131 HG23 -0.27 -0.02 -0.10 -0.04 0.93 0.49 3fvbB1 ILE 131 HD13 -0.34 0.00 -0.16 -0.04 0.88 0.34 3fvbB1 ASP 132 H 0.03 0.60 -0.20 -0.55 8.40 8.28 3fvbB1 ASP 132 HA 0.01 -0.01 0.36 -0.75 4.63 4.23 3fvbB1 ASP 132 HB2 0.04 0.07 0.13 -0.04 2.71 2.91 3fvbB1 ASP 132 HB3 0.08 0.13 0.15 -0.04 2.70 3.02 3fvbB1 PHE 133 H 0.21 0.54 -0.11 -0.55 8.34 8.43 3fvbB1 PHE 133 HA 0.02 0.01 0.49 -0.75 4.62 4.38 3fvbB1 PHE 133 HB2 0.07 0.02 0.14 -0.04 3.15 3.34 3fvbB1 PHE 133 HB3 0.12 0.14 0.22 -0.04 3.06 3.49 3fvbB1 PHE 133 HD2 0.03 0.03 -0.03 -0.04 7.28 7.27 3fvbB1 PHE 133 HE2 0.04 -0.01 -0.04 -0.04 7.38 7.33 3fvbB1 PHE 133 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.28 3fvbB1 LEU 134 H 0.01 0.66 -0.07 -0.55 8.37 8.42 3fvbB1 LEU 134 HA -0.30 -0.03 0.42 -0.75 4.35 3.69 3fvbB1 LEU 134 HB2 -0.15 0.11 0.17 -0.04 1.64 1.73 3fvbB1 LEU 134 HB3 -0.12 -0.05 0.00 -0.04 1.64 1.43 3fvbB1 LEU 134 HG -0.22 0.08 0.05 -0.04 1.64 1.51 3fvbB1 LEU 134 HD13 -0.38 -0.02 -0.16 -0.04 0.93 0.33 3fvbB1 LEU 134 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.83 3fvbB1 GLU 135 H -0.08 0.73 -0.03 -0.55 8.60 8.67 3fvbB1 GLU 135 HA -0.06 -0.02 0.52 -0.75 4.29 3.97 3fvbB1 GLU 135 HB2 -0.02 0.12 0.14 -0.04 2.09 2.29 3fvbB1 GLU 135 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.91 3fvbB1 GLU 135 HG2 0.05 -0.07 0.04 -0.04 2.34 2.31 3fvbB1 GLU 135 HG3 -0.01 0.18 0.10 -0.04 2.34 2.56 3fvbB1 THR 136 H -0.12 0.58 -0.21 -0.55 8.28 7.98 3fvbB1 THR 136 HA -0.08 -0.00 0.49 -0.75 4.39 4.05 3fvbB1 THR 136 HB -0.16 0.21 0.25 -0.04 4.32 4.57 3fvbB1 THR 136 HG23 -0.07 -0.03 -0.09 -0.04 1.22 1.00 3fvbB1 GLN 137 H -0.37 0.60 -0.00 -0.55 8.47 8.15 3fvbB1 GLN 137 HA -0.14 0.00 0.42 -0.75 4.36 3.90 3fvbB1 GLN 137 HB2 -0.32 0.10 0.13 -0.04 2.15 2.03 3fvbB1 GLN 137 HB3 -0.19 -0.08 0.02 -0.04 2.02 1.72 3fvbB1 GLN 137 HG2 -1.14 0.32 0.08 -0.04 2.40 1.62 3fvbB1 GLN 137 HG3 -0.58 -0.05 -0.01 -0.04 2.39 1.72 3fvbB1 GLN 137 HE21 -0.06 -0.01 -0.03 -0.04 6.97 6.83 3fvbB1 GLN 137 HE22 -0.58 0.09 0.01 -0.04 7.69 7.17 3fvbB1 LEU 138 H -0.19 0.57 -0.24 -0.55 8.37 7.97 3fvbB1 LEU 138 HA -0.26 -0.04 0.46 -0.75 4.35 3.75 3fvbB1 LEU 138 HB2 -0.11 0.14 0.16 -0.04 1.64 1.79 3fvbB1 LEU 138 HB3 -0.11 -0.05 0.03 -0.04 1.64 1.48 3fvbB1 LEU 138 HG -0.16 0.02 -0.02 -0.04 1.64 1.44 3fvbB1 LEU 138 HD13 -0.06 -0.00 -0.16 -0.04 0.93 0.66 3fvbB1 LEU 138 HD23 -0.14 -0.02 0.02 -0.04 0.89 0.71 3fvbB1 ASP 139 H -0.11 0.62 -0.12 -0.55 8.40 8.24 3fvbB1 ASP 139 HA -0.06 -0.00 0.50 -0.75 4.63 4.31 3fvbB1 ASP 139 HB2 -0.06 0.14 0.25 -0.04 2.71 3.00 3fvbB1 ASP 139 HB3 -0.04 -0.05 0.03 -0.04 2.70 2.59 3fvbB1 LEU 140 H -0.09 0.65 -0.08 -0.55 8.37 8.30 3fvbB1 LEU 140 HA -0.01 0.01 0.38 -0.75 4.35 3.98 3fvbB1 LEU 140 HB2 0.00 0.04 0.09 -0.04 1.64 1.73 3fvbB1 LEU 140 HB3 0.02 0.09 0.16 -0.04 1.64 1.87 3fvbB1 LEU 140 HG 0.16 -0.04 -0.21 -0.04 1.64 1.50 3fvbB1 LEU 140 HD13 0.03 -0.01 0.01 -0.04 0.93 0.93 3fvbB1 LEU 140 HD23 0.14 0.00 -0.03 -0.04 0.89 0.96 3fvbB1 LEU 141 H -0.25 0.67 -0.10 -0.55 8.37 8.14 3fvbB1 LEU 141 HA -0.07 -0.00 0.32 -0.75 4.35 3.84 3fvbB1 LEU 141 HB2 -0.93 0.12 0.11 -0.04 1.64 0.90 3fvbB1 LEU 141 HB3 -0.32 0.11 0.12 -0.04 1.64 1.50 3fvbB1 LEU 141 HG -0.20 -0.05 -0.04 -0.04 1.64 1.32 3fvbB1 LEU 141 HD13 -0.46 -0.03 -0.05 -0.04 0.93 0.36 3fvbB1 LEU 141 HD23 -0.12 -0.02 -0.21 -0.04 0.89 0.50 3fvbB1 ALA 142 H -0.11 0.60 -0.18 -0.55 8.40 8.16 3fvbB1 ALA 142 HA -0.06 -0.07 0.49 -0.75 4.34 3.95 3fvbB1 ALA 142 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 3fvbB1 LYS 143 H -0.03 0.45 -0.20 -0.55 8.42 8.08 3fvbB1 LYS 143 HA -0.01 0.07 0.50 -0.75 4.32 4.11 3fvbB1 LYS 143 HB2 -0.01 0.05 0.14 -0.04 1.87 2.02 3fvbB1 LYS 143 HB3 -0.00 -0.05 0.00 -0.04 1.79 1.70 3fvbB1 LYS 143 HG2 -0.02 0.07 0.03 -0.04 1.46 1.50 3fvbB1 LYS 143 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.35 3fvbB1 LYS 143 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 3fvbB1 LYS 143 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 3fvbB1 LYS 143 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 3fvbB1 LYS 143 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3fvbB1 ILE 144 H 0.01 0.62 0.06 -0.55 8.25 8.39 3fvbB1 ILE 144 HA 0.01 0.18 0.87 -0.75 4.18 4.48 3fvbB1 ILE 144 HB 0.03 -0.07 0.12 -0.04 1.89 1.93 3fvbB1 ILE 144 HG12 0.08 0.27 -0.03 -0.04 1.49 1.78 3fvbB1 ILE 144 HG13 0.08 0.04 -0.24 -0.04 1.21 1.04 3fvbB1 ILE 144 HG23 0.02 0.00 -0.03 -0.04 0.93 0.88 3fvbB1 ILE 144 HD13 0.08 -0.03 -0.17 -0.04 0.88 0.72 3fvbB1 GLY 145 H 0.00 0.34 -0.27 -0.55 8.43 7.95 3fvbB1 GLY 145 HA2 -0.01 0.07 0.38 -0.51 4.01 3.95 3fvbB1 GLY 145 HA3 0.01 0.06 0.65 -0.51 4.01 4.22 3fvbB1 GLY 146 H -0.01 0.18 0.17 -0.55 8.43 8.22 3fvbB1 GLY 146 HA2 0.02 0.06 0.38 -0.51 4.01 3.95 3fvbB1 GLY 146 HA3 -0.01 0.03 0.35 -0.51 4.01 3.87 3fvbB1 GLU 147 H 0.02 0.12 -0.11 -0.55 8.60 8.09 3fvbB1 GLU 147 HA 0.05 0.08 0.47 -0.75 4.29 4.13 3fvbB1 GLU 147 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 3fvbB1 GLU 147 HB3 0.03 0.07 0.04 -0.04 1.99 2.08 3fvbB1 GLU 147 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 3fvbB1 GLU 147 HG3 0.01 -0.07 0.07 -0.04 2.34 2.30 3fvbB1 ARG 148 H 0.04 0.18 -0.16 -0.55 8.46 7.97 3fvbB1 ARG 148 HA 0.03 0.06 0.62 -0.75 4.34 4.30 3fvbB1 ARG 148 HB2 0.04 0.30 0.03 -0.04 1.90 2.23 3fvbB1 ARG 148 HB3 0.03 -0.02 -0.04 -0.04 1.80 1.73 3fvbB1 ARG 148 HG2 0.02 -0.03 0.06 -0.04 1.67 1.67 3fvbB1 ARG 148 HG3 0.02 -0.08 0.05 -0.04 1.67 1.62 3fvbB1 ARG 148 HD2 0.02 -0.02 0.06 -0.04 3.22 3.23 3fvbB1 ARG 148 HD3 0.01 -0.05 0.04 -0.04 3.22 3.19 3fvbB1 TYR 149 H 0.14 0.54 -0.20 -0.55 8.29 8.22 3fvbB1 TYR 149 HA -0.01 0.06 0.42 -0.75 4.56 4.28 3fvbB1 TYR 149 HB2 -0.04 0.06 0.02 -0.04 3.06 3.06 3fvbB1 TYR 149 HB3 -0.05 -0.00 0.11 -0.04 2.98 3.00 3fvbB1 TYR 149 HD2 -0.08 -0.00 -0.16 -0.04 7.15 6.86 3fvbB1 TYR 149 HE2 -0.08 -0.02 -0.04 -0.04 6.85 6.67 3fvbB1 GLY 150 H 0.09 0.56 -0.15 -0.55 8.43 8.39 3fvbB1 GLY 150 HA2 -0.09 -0.04 0.37 -0.51 4.01 3.74 3fvbB1 GLY 150 HA3 0.11 0.04 0.30 -0.51 4.01 3.95 3fvbB1 GLN 151 H 0.06 0.52 -0.13 -0.55 8.47 8.37 3fvbB1 GLN 151 HA 0.06 0.03 0.43 -0.75 4.36 4.13 3fvbB1 GLN 151 HB2 0.04 0.02 0.15 -0.04 2.15 2.32 3fvbB1 GLN 151 HB3 0.02 0.08 0.18 -0.04 2.02 2.25 3fvbB1 GLN 151 HG2 0.01 0.03 -0.15 -0.04 2.40 2.25 3fvbB1 GLN 151 HG3 0.02 -0.03 0.04 -0.04 2.39 2.38 3fvbB1 GLN 151 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 3fvbB1 GLN 151 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 3fvbB1 LEU 152 H -0.05 0.53 -0.23 -0.55 8.37 8.07 3fvbB1 LEU 152 HA -0.04 0.01 0.39 -0.75 4.35 3.95 3fvbB1 LEU 152 HB2 -0.07 0.02 0.12 -0.04 1.64 1.67 3fvbB1 LEU 152 HB3 -0.24 0.14 0.15 -0.04 1.64 1.65 3fvbB1 LEU 152 HG -0.14 -0.02 -0.14 -0.04 1.64 1.30 3fvbB1 LEU 152 HD13 -0.03 -0.01 0.05 -0.04 0.93 0.90 3fvbB1 LEU 152 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 3fvbB1 ASN 153 H -0.10 0.32 -0.53 -0.55 8.53 7.67 3fvbB1 ASN 153 HA -0.06 0.14 0.74 -0.75 4.76 4.83 3fvbB1 ASN 153 HB2 -0.24 0.17 0.11 -0.04 2.88 2.88 3fvbB1 ASN 153 HB3 -0.04 -0.28 0.19 -0.04 2.79 2.63 3fvbB1 ASN 153 HD21 -0.73 -0.05 -0.06 -0.04 7.03 6.14 3fvbB1 ASN 153 HD22 -1.28 0.33 0.02 -0.04 7.74 6.77 3fvbB1 ALA 154 H 0.03 0.52 -0.30 -0.55 8.40 8.10 3fvbB1 ALA 154 HA 0.04 -0.13 1.12 -0.75 4.34 4.62 3fvbB1 ALA 154 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 3fvbB1 ALA 155 H -0.01 0.10 0.26 -0.55 8.40 8.20 3fvbB1 ALA 155 HA -0.00 0.21 0.87 -0.75 4.34 4.66 3fvbB1 ALA 155 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 3fvbB1 PRO 156 HA -0.01 0.15 0.61 -0.51 4.44 4.68 3fvbB1 PRO 156 HB2 -0.01 -0.10 0.03 -0.04 2.28 2.17 3fvbB1 PRO 156 HB3 -0.00 0.08 0.14 -0.04 2.02 2.19 3fvbB1 PRO 156 HG2 -0.00 -0.03 0.03 -0.04 2.03 1.99 3fvbB1 PRO 156 HG3 -0.00 0.09 0.07 -0.04 2.03 2.15 3fvbB1 PRO 156 HD2 -0.00 0.06 0.24 -0.04 3.68 3.93 3fvbB1 PRO 156 HD3 -0.00 0.24 0.19 -0.04 3.65 4.03 3fvbB1 ALA 157 H -0.01 0.14 0.17 -0.55 8.40 8.16 3fvbB1 ALA 157 HA -0.01 0.14 0.25 -0.75 4.34 3.97 3fvbB1 ALA 157 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 3fvbB1 ASP 158 H -0.01 0.00 -0.28 -0.55 8.40 7.56 3fvbB1 ASP 158 HA -0.00 0.19 0.58 -0.75 4.63 4.64 3fvbB1 ASP 158 HB2 -0.00 0.03 0.14 -0.04 2.71 2.84 3fvbB1 ASP 158 HB3 -0.00 -0.03 0.04 -0.04 2.70 2.67 3fvbB1 GLU 159 H -0.01 0.44 -0.45 -0.55 8.60 8.04 3fvbB1 GLU 159 HA -0.00 0.23 0.75 -0.75 4.29 4.51 3fvbB1 GLU 159 HB2 -0.00 0.14 0.05 -0.04 2.09 2.23 3fvbB1 GLU 159 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.97 3fvbB1 GLU 159 HG2 -0.00 0.04 -0.09 -0.04 2.34 2.25 3fvbB1 GLU 159 HG3 -0.00 -0.09 -0.16 -0.04 2.34 2.04