============================================================================= 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 31.189 44.829 41.951 -99.200 -91.000 TYR 14 0.840 26.314 30.412 28.718 -99.200 -91.000 HIS 31 0.900 32.295 46.421 20.124 -99.200 -91.000 HIS 41 0.900 43.827 35.049 26.153 -99.200 -91.000 PHE 85 1.000 46.200 39.206 36.678 -99.200 -91.000 HIS 95 0.900 46.034 49.868 25.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fvhB1 ARG 2 HA 0.01 -0.02 0.17 -0.75 4.34 3.74 2fvhB1 LEU 3 H 0.01 0.15 0.03 -0.55 8.37 8.01 2fvhB1 LEU 3 HA 0.01 0.10 0.84 -0.75 4.35 4.55 2fvhB1 LEU 3 HB2 0.00 0.00 0.16 -0.04 1.64 1.77 2fvhB1 LEU 3 HB3 0.00 -0.00 0.16 -0.04 1.64 1.76 2fvhB1 LEU 3 HG 0.00 -0.04 -0.03 -0.04 1.64 1.53 2fvhB1 LEU 3 HD13 0.01 0.03 -0.11 -0.04 0.93 0.82 2fvhB1 LEU 3 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 2fvhB1 THR 4 H 0.03 0.55 -0.32 -0.55 8.28 7.99 2fvhB1 THR 4 HA 0.02 0.19 0.57 -0.75 4.39 4.41 2fvhB1 THR 4 HB 0.07 0.12 0.09 -0.04 4.32 4.56 2fvhB1 THR 4 HG23 0.11 -0.03 0.11 -0.04 1.22 1.36 2fvhB1 PRO 5 HA -0.06 0.09 0.57 -0.51 4.44 4.53 2fvhB1 PRO 5 HB2 -0.30 0.01 0.04 -0.04 2.28 2.00 2fvhB1 PRO 5 HB3 -0.13 0.06 0.09 -0.04 2.02 2.00 2fvhB1 PRO 5 HG2 -0.08 0.07 0.10 -0.04 2.03 2.07 2fvhB1 PRO 5 HG3 -0.05 0.08 0.11 -0.04 2.03 2.12 2fvhB1 PRO 5 HD2 -0.03 0.09 0.24 -0.04 3.68 3.93 2fvhB1 PRO 5 HD3 -0.02 0.22 0.17 -0.04 3.65 3.98 2fvhB1 HIS 6 H -0.10 0.11 -0.29 -0.55 8.41 7.59 2fvhB1 HIS 6 HA 0.00 0.10 0.42 -0.75 4.63 4.40 2fvhB1 HIS 6 HB2 0.00 0.03 0.03 -0.04 3.26 3.28 2fvhB1 HIS 6 HB3 0.00 0.05 0.03 -0.04 3.20 3.25 2fvhB1 HIS 6 HD2 0.01 0.02 -0.00 -0.04 6.97 6.95 2fvhB1 HIS 6 HE1 0.00 0.03 0.01 -0.04 7.75 7.75 2fvhB1 GLU 7 H 0.07 0.19 -0.19 -0.55 8.60 8.13 2fvhB1 GLU 7 HA 0.04 0.09 0.47 -0.75 4.29 4.14 2fvhB1 GLU 7 HB2 0.03 -0.04 0.31 -0.04 2.09 2.35 2fvhB1 GLU 7 HB3 0.02 -0.01 0.06 -0.04 1.99 2.03 2fvhB1 GLU 7 HG2 0.06 -0.23 0.14 -0.04 2.34 2.27 2fvhB1 GLU 7 HG3 0.03 0.99 0.37 -0.04 2.34 3.69 2fvhB1 GLN 8 H 0.01 0.55 -0.04 -0.55 8.47 8.45 2fvhB1 GLN 8 HA 0.01 0.04 0.50 -0.75 4.36 4.15 2fvhB1 GLN 8 HB2 -0.01 0.07 0.11 -0.04 2.15 2.28 2fvhB1 GLN 8 HB3 -0.00 -0.02 0.00 -0.04 2.02 1.96 2fvhB1 GLN 8 HG2 -0.00 -0.03 0.01 -0.04 2.40 2.34 2fvhB1 GLN 8 HG3 -0.00 0.11 -0.11 -0.04 2.39 2.34 2fvhB1 GLN 8 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 2fvhB1 GLN 8 HE22 -0.01 0.22 -0.14 -0.04 7.69 7.73 2fvhB1 GLU 9 H 0.01 0.52 -0.29 -0.55 8.60 8.29 2fvhB1 GLU 9 HA 0.01 -0.00 0.37 -0.75 4.29 3.92 2fvhB1 GLU 9 HB2 -0.01 0.14 0.15 -0.04 2.09 2.32 2fvhB1 GLU 9 HB3 0.03 0.08 0.13 -0.04 1.99 2.19 2fvhB1 GLU 9 HG2 0.02 0.00 -0.04 -0.04 2.34 2.28 2fvhB1 GLU 9 HG3 0.01 -0.06 0.08 -0.04 2.34 2.33 2fvhB1 ARG 10 H 0.03 0.46 -0.19 -0.55 8.46 8.21 2fvhB1 ARG 10 HA 0.02 0.01 0.45 -0.75 4.34 4.07 2fvhB1 ARG 10 HB2 0.03 0.08 0.18 -0.04 1.90 2.15 2fvhB1 ARG 10 HB3 0.02 0.11 0.20 -0.04 1.80 2.08 2fvhB1 ARG 10 HG2 0.00 -0.02 -0.11 -0.04 1.67 1.50 2fvhB1 ARG 10 HG3 0.00 -0.03 0.07 -0.04 1.67 1.67 2fvhB1 ARG 10 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 2fvhB1 ARG 10 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 2fvhB1 LEU 11 H 0.02 0.57 -0.09 -0.55 8.37 8.33 2fvhB1 LEU 11 HA 0.03 0.02 0.45 -0.75 4.35 4.10 2fvhB1 LEU 11 HB2 0.02 0.11 0.18 -0.04 1.64 1.91 2fvhB1 LEU 11 HB3 0.02 -0.05 0.03 -0.04 1.64 1.60 2fvhB1 LEU 11 HG 0.01 0.10 0.07 -0.04 1.64 1.78 2fvhB1 LEU 11 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 2fvhB1 LEU 11 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2fvhB1 LEU 12 H 0.03 0.65 -0.11 -0.55 8.37 8.39 2fvhB1 LEU 12 HA 0.09 0.00 0.55 -0.75 4.35 4.24 2fvhB1 LEU 12 HB2 0.03 0.11 0.16 -0.04 1.64 1.89 2fvhB1 LEU 12 HB3 0.05 -0.06 0.03 -0.04 1.64 1.61 2fvhB1 LEU 12 HG 0.02 0.15 0.07 -0.04 1.64 1.84 2fvhB1 LEU 12 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.77 2fvhB1 LEU 12 HD23 0.04 -0.02 0.00 -0.04 0.89 0.87 2fvhB1 LEU 13 H 0.03 0.62 -0.09 -0.55 8.37 8.38 2fvhB1 LEU 13 HA 0.01 -0.02 0.43 -0.75 4.35 4.01 2fvhB1 LEU 13 HB2 0.01 0.10 0.16 -0.04 1.64 1.87 2fvhB1 LEU 13 HB3 0.01 0.13 0.13 -0.04 1.64 1.87 2fvhB1 LEU 13 HG -0.01 -0.01 -0.04 -0.04 1.64 1.55 2fvhB1 LEU 13 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.88 2fvhB1 LEU 13 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 2fvhB1 SER 14 H 0.03 0.44 -0.29 -0.55 8.46 8.09 2fvhB1 SER 14 HA -0.00 0.01 0.38 -0.75 4.49 4.13 2fvhB1 SER 14 HB2 0.02 0.11 0.15 -0.04 3.95 4.18 2fvhB1 SER 14 HB3 0.05 0.11 0.22 -0.04 3.93 4.27 2fvhB1 TYR 15 H 0.14 0.67 0.02 -0.55 8.29 8.57 2fvhB1 TYR 15 HA -0.00 0.03 0.53 -0.75 4.56 4.35 2fvhB1 TYR 15 HB2 -0.00 0.02 0.13 -0.04 3.06 3.16 2fvhB1 TYR 15 HB3 -0.00 0.07 0.15 -0.04 2.98 3.16 2fvhB1 TYR 15 HD2 -0.00 0.02 -0.02 -0.04 7.15 7.11 2fvhB1 TYR 15 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 2fvhB1 ALA 16 H 0.01 0.71 -0.19 -0.55 8.40 8.38 2fvhB1 ALA 16 HA -0.21 -0.03 0.48 -0.75 4.34 3.83 2fvhB1 ALA 16 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 2fvhB1 ALA 17 H -0.07 0.60 -0.17 -0.55 8.40 8.21 2fvhB1 ALA 17 HA -0.07 -0.03 0.45 -0.75 4.34 3.93 2fvhB1 ALA 17 HB3 -0.04 0.08 0.02 -0.04 1.41 1.43 2fvhB1 GLU 18 H -0.17 0.48 -0.13 -0.55 8.60 8.24 2fvhB1 GLU 18 HA -0.08 0.03 0.48 -0.75 4.29 3.97 2fvhB1 GLU 18 HB2 -0.03 0.03 0.13 -0.04 2.09 2.17 2fvhB1 GLU 18 HB3 -0.28 0.12 0.21 -0.04 1.99 1.99 2fvhB1 GLU 18 HG2 -0.05 -0.03 -0.16 -0.04 2.34 2.06 2fvhB1 GLU 18 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 2fvhB1 LEU 19 H -0.46 0.59 -0.15 -0.55 8.37 7.79 2fvhB1 LEU 19 HA -0.18 0.02 0.40 -0.75 4.35 3.83 2fvhB1 LEU 19 HB2 -0.61 0.01 0.10 -0.04 1.64 1.10 2fvhB1 LEU 19 HB3 -0.30 0.12 0.20 -0.04 1.64 1.61 2fvhB1 LEU 19 HG -0.08 -0.03 -0.15 -0.04 1.64 1.35 2fvhB1 LEU 19 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.89 2fvhB1 LEU 19 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 2fvhB1 ALA 20 H -0.13 0.61 -0.09 -0.55 8.40 8.24 2fvhB1 ALA 20 HA -0.05 -0.04 0.43 -0.75 4.34 3.92 2fvhB1 ALA 20 HB3 -0.06 0.01 0.12 -0.04 1.41 1.44 2fvhB1 ARG 21 H -0.07 0.63 -0.20 -0.55 8.46 8.27 2fvhB1 ARG 21 HA -0.03 0.02 0.54 -0.75 4.34 4.12 2fvhB1 ARG 21 HB2 -0.04 0.12 0.18 -0.04 1.90 2.12 2fvhB1 ARG 21 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.72 2fvhB1 ARG 21 HG2 -0.02 -0.05 0.05 -0.04 1.67 1.60 2fvhB1 ARG 21 HG3 -0.04 0.25 0.10 -0.04 1.67 1.94 2fvhB1 ARG 21 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 2fvhB1 ARG 21 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.14 2fvhB1 ARG 22 H -0.05 0.51 -0.18 -0.55 8.46 8.18 2fvhB1 ARG 22 HA -0.02 0.02 0.41 -0.75 4.34 4.00 2fvhB1 ARG 22 HB2 -0.02 -0.01 0.11 -0.04 1.90 1.94 2fvhB1 ARG 22 HB3 -0.04 0.17 0.22 -0.04 1.80 2.11 2fvhB1 ARG 22 HG2 -0.01 0.00 -0.26 -0.04 1.67 1.36 2fvhB1 ARG 22 HG3 -0.00 -0.03 -0.00 -0.04 1.67 1.59 2fvhB1 ARG 22 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 2fvhB1 ARG 22 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 2fvhB1 ARG 23 H -0.04 0.47 -0.16 -0.55 8.46 8.18 2fvhB1 ARG 23 HA -0.01 0.01 0.41 -0.75 4.34 4.00 2fvhB1 ARG 23 HB2 -0.03 0.10 0.18 -0.04 1.90 2.11 2fvhB1 ARG 23 HB3 -0.02 -0.06 -0.05 -0.04 1.80 1.63 2fvhB1 ARG 23 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.58 2fvhB1 ARG 23 HG3 -0.02 0.09 0.04 -0.04 1.67 1.73 2fvhB1 ARG 23 HD2 -0.04 -0.01 -0.12 -0.04 3.22 3.01 2fvhB1 ARG 23 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.08 2fvhB1 ARG 24 H -0.02 0.64 -0.02 -0.55 8.46 8.50 2fvhB1 ARG 24 HA -0.01 0.31 0.60 -0.75 4.34 4.48 2fvhB1 ARG 24 HB2 -0.02 -0.05 0.15 -0.04 1.90 1.94 2fvhB1 ARG 24 HB3 -0.02 0.07 0.18 -0.04 1.80 1.99 2fvhB1 ARG 24 HG2 -0.02 -0.05 0.02 -0.04 1.67 1.58 2fvhB1 ARG 24 HG3 -0.01 -0.03 -0.14 -0.04 1.67 1.45 2fvhB1 ARG 24 HD2 -0.01 0.40 0.22 -0.04 3.22 3.78 2fvhB1 ARG 24 HD3 -0.01 -0.01 0.19 -0.04 3.22 3.35 2fvhB1 ALA 25 H -0.01 0.53 -0.24 -0.55 8.40 8.13 2fvhB1 ALA 25 HA -0.01 0.02 0.39 -0.75 4.34 3.99 2fvhB1 ALA 25 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 2fvhB1 ARG 26 H -0.01 0.32 -0.41 -0.55 8.46 7.81 2fvhB1 ARG 26 HA -0.00 0.16 0.94 -0.75 4.34 4.67 2fvhB1 ARG 26 HB2 -0.00 -0.08 0.18 -0.04 1.90 1.96 2fvhB1 ARG 26 HB3 -0.00 -0.01 0.07 -0.04 1.80 1.82 2fvhB1 ARG 26 HG2 -0.01 0.16 0.17 -0.04 1.67 1.95 2fvhB1 ARG 26 HG3 -0.00 -0.04 -0.09 -0.04 1.67 1.49 2fvhB1 ARG 26 HD2 0.00 -0.04 0.02 -0.04 3.22 3.15 2fvhB1 ARG 26 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2fvhB1 GLY 27 H -0.01 0.44 -0.22 -0.55 8.43 8.10 2fvhB1 GLY 27 HA2 -0.00 0.03 0.24 -0.51 4.01 3.77 2fvhB1 GLY 27 HA3 -0.00 0.08 0.68 -0.51 4.01 4.26 2fvhB1 LEU 28 H -0.01 0.42 0.09 -0.55 8.37 8.33 2fvhB1 LEU 28 HA -0.00 0.04 0.51 -0.75 4.35 4.14 2fvhB1 LEU 28 HB2 -0.01 -0.05 -0.24 -0.04 1.64 1.30 2fvhB1 LEU 28 HB3 -0.00 0.02 -0.10 -0.04 1.64 1.51 2fvhB1 LEU 28 HG -0.00 0.08 -0.05 -0.04 1.64 1.63 2fvhB1 LEU 28 HD13 -0.00 -0.04 -0.02 -0.04 0.93 0.82 2fvhB1 LEU 28 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 2fvhB1 ARG 29 H -0.00 0.06 0.13 -0.55 8.46 8.09 2fvhB1 ARG 29 HA -0.01 0.32 0.72 -0.75 4.34 4.62 2fvhB1 ARG 29 HB2 0.00 -0.13 -0.05 -0.04 1.90 1.68 2fvhB1 ARG 29 HB3 -0.00 -0.08 -0.62 -0.04 1.80 1.05 2fvhB1 ARG 29 HG2 -0.00 0.23 -0.16 -0.04 1.67 1.70 2fvhB1 ARG 29 HG3 -0.00 0.00 -0.06 -0.04 1.67 1.56 2fvhB1 ARG 29 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 2fvhB1 ARG 29 HD3 0.00 -0.16 -0.08 -0.04 3.22 2.93 2fvhB1 LEU 30 H -0.01 0.74 0.38 -0.55 8.37 8.93 2fvhB1 LEU 30 HA -0.01 0.01 0.32 -0.75 4.35 3.92 2fvhB1 LEU 30 HB2 -0.02 -0.00 0.08 -0.04 1.64 1.65 2fvhB1 LEU 30 HB3 -0.02 -0.13 -0.01 -0.04 1.64 1.43 2fvhB1 LEU 30 HG -0.02 0.24 0.13 -0.04 1.64 1.96 2fvhB1 LEU 30 HD13 -0.03 -0.01 -0.14 -0.04 0.93 0.70 2fvhB1 LEU 30 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 2fvhB1 ASN 31 H 0.00 0.07 0.18 -0.55 8.53 8.23 2fvhB1 ASN 31 HA 0.03 0.18 0.76 -0.75 4.76 4.97 2fvhB1 ASN 31 HB2 0.04 -0.07 0.22 -0.04 2.88 3.03 2fvhB1 ASN 31 HB3 0.02 0.12 0.13 -0.04 2.79 3.02 2fvhB1 ASN 31 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 2fvhB1 ASN 31 HD22 0.01 0.08 0.05 -0.04 7.74 7.84 2fvhB1 HIS 32 H 0.12 0.18 0.15 -0.55 8.41 8.32 2fvhB1 HIS 32 HA -0.01 0.10 0.24 -0.75 4.63 4.22 2fvhB1 HIS 32 HB2 -0.00 0.03 0.09 -0.04 3.26 3.34 2fvhB1 HIS 32 HB3 -0.00 0.02 0.15 -0.04 3.20 3.33 2fvhB1 HIS 32 HD2 -0.00 -0.01 -0.14 -0.04 6.97 6.77 2fvhB1 HIS 32 HE1 0.00 0.16 -0.22 -0.04 7.75 7.65 2fvhB1 PRO 33 HA -0.06 0.11 0.54 -0.51 4.44 4.52 2fvhB1 PRO 33 HB2 0.01 0.07 -0.07 -0.04 2.28 2.24 2fvhB1 PRO 33 HB3 0.05 0.07 0.09 -0.04 2.02 2.18 2fvhB1 PRO 33 HG2 0.03 -0.01 0.02 -0.04 2.03 2.02 2fvhB1 PRO 33 HG3 0.05 0.10 0.05 -0.04 2.03 2.19 2fvhB1 PRO 33 HD2 0.09 -0.06 0.12 -0.04 3.68 3.79 2fvhB1 PRO 33 HD3 0.16 0.17 0.12 -0.04 3.65 4.07 2fvhB1 GLU 34 H -0.01 0.07 -0.32 -0.55 8.60 7.79 2fvhB1 GLU 34 HA -0.04 0.09 0.53 -0.75 4.29 4.11 2fvhB1 GLU 34 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.11 2fvhB1 GLU 34 HB3 -0.03 0.07 0.01 -0.04 1.99 1.99 2fvhB1 GLU 34 HG2 -0.03 0.06 0.04 -0.04 2.34 2.37 2fvhB1 GLU 34 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.24 2fvhB1 ALA 35 H -0.06 0.55 -0.18 -0.55 8.40 8.16 2fvhB1 ALA 35 HA -0.05 0.05 0.37 -0.75 4.34 3.95 2fvhB1 ALA 35 HB3 -0.07 0.03 -0.04 -0.04 1.41 1.29 2fvhB1 ILE 36 H -0.18 0.51 -0.09 -0.55 8.25 7.94 2fvhB1 ILE 36 HA -0.10 0.03 0.48 -0.75 4.18 3.83 2fvhB1 ILE 36 HB -0.12 0.09 0.18 -0.04 1.89 1.99 2fvhB1 ILE 36 HG12 -0.22 -0.00 0.05 -0.04 1.49 1.27 2fvhB1 ILE 36 HG13 -0.50 0.18 0.09 -0.04 1.21 0.94 2fvhB1 ILE 36 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.73 2fvhB1 ILE 36 HD13 -0.19 -0.03 -0.02 -0.04 0.88 0.61 2fvhB1 ALA 37 H -0.06 0.56 -0.17 -0.55 8.40 8.19 2fvhB1 ALA 37 HA -0.03 -0.02 0.33 -0.75 4.34 3.87 2fvhB1 ALA 37 HB3 -0.04 0.03 0.03 -0.04 1.41 1.39 2fvhB1 VAL 38 H -0.04 0.51 -0.20 -0.55 8.24 7.95 2fvhB1 VAL 38 HA -0.02 -0.00 0.35 -0.75 4.13 3.70 2fvhB1 VAL 38 HB -0.04 0.09 0.12 -0.04 2.12 2.25 2fvhB1 VAL 38 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.75 2fvhB1 VAL 38 HG23 -0.04 0.04 0.01 -0.04 0.95 0.92 2fvhB1 ILE 39 H -0.03 0.56 -0.14 -0.55 8.25 8.09 2fvhB1 ILE 39 HA -0.00 0.06 0.44 -0.75 4.18 3.92 2fvhB1 ILE 39 HB -0.03 0.02 0.14 -0.04 1.89 1.97 2fvhB1 ILE 39 HG12 -0.06 0.07 0.03 -0.04 1.49 1.50 2fvhB1 ILE 39 HG13 -0.05 0.03 0.02 -0.04 1.21 1.17 2fvhB1 ILE 39 HG23 -0.01 -0.00 -0.05 -0.04 0.93 0.82 2fvhB1 ILE 39 HD13 -0.05 -0.03 -0.15 -0.04 0.88 0.61 2fvhB1 ALA 40 H -0.01 0.79 -0.02 -0.55 8.40 8.60 2fvhB1 ALA 40 HA 0.01 -0.02 0.40 -0.75 4.34 3.97 2fvhB1 ALA 40 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 2fvhB1 ASP 41 H 0.00 0.67 -0.22 -0.55 8.40 8.31 2fvhB1 ASP 41 HA -0.01 -0.04 0.48 -0.75 4.63 4.30 2fvhB1 ASP 41 HB2 -0.01 0.14 0.12 -0.04 2.71 2.92 2fvhB1 ASP 41 HB3 0.00 0.10 0.06 -0.04 2.70 2.82 2fvhB1 HIS 42 H 0.11 0.54 -0.17 -0.55 8.41 8.34 2fvhB1 HIS 42 HA -0.02 -0.00 0.44 -0.75 4.63 4.30 2fvhB1 HIS 42 HB2 -0.02 0.07 0.15 -0.04 3.26 3.43 2fvhB1 HIS 42 HB3 -0.01 0.21 0.20 -0.04 3.20 3.55 2fvhB1 HIS 42 HD2 0.00 0.02 -0.21 -0.04 6.97 6.73 2fvhB1 HIS 42 HE1 0.00 -0.00 -0.10 -0.04 7.75 7.61 2fvhB1 ILE 43 H 0.07 0.49 -0.29 -0.55 8.25 7.97 2fvhB1 ILE 43 HA -0.05 -0.01 0.32 -0.75 4.18 3.69 2fvhB1 ILE 43 HB 0.02 0.17 0.11 -0.04 1.89 2.15 2fvhB1 ILE 43 HG12 0.10 -0.05 -0.09 -0.04 1.49 1.40 2fvhB1 ILE 43 HG13 0.12 0.20 0.02 -0.04 1.21 1.51 2fvhB1 ILE 43 HG23 0.05 -0.03 -0.19 -0.04 0.93 0.72 2fvhB1 ILE 43 HD13 0.03 -0.03 -0.15 -0.04 0.88 0.69 2fvhB1 LEU 44 H -0.04 0.60 -0.04 -0.55 8.37 8.34 2fvhB1 LEU 44 HA -0.12 -0.04 0.34 -0.75 4.35 3.77 2fvhB1 LEU 44 HB2 -0.04 0.06 0.19 -0.04 1.64 1.81 2fvhB1 LEU 44 HB3 -0.06 -0.03 -0.02 -0.04 1.64 1.49 2fvhB1 LEU 44 HG -0.03 0.06 0.00 -0.04 1.64 1.64 2fvhB1 LEU 44 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 2fvhB1 LEU 44 HD23 -0.04 -0.02 0.06 -0.04 0.89 0.85 2fvhB1 GLU 45 H -0.09 0.67 -0.12 -0.55 8.60 8.52 2fvhB1 GLU 45 HA -0.09 0.03 0.49 -0.75 4.29 3.96 2fvhB1 GLU 45 HB2 -0.09 0.13 0.14 -0.04 2.09 2.23 2fvhB1 GLU 45 HB3 -0.07 -0.04 0.03 -0.04 1.99 1.87 2fvhB1 GLU 45 HG2 -0.04 0.10 0.07 -0.04 2.34 2.43 2fvhB1 GLU 45 HG3 -0.03 -0.02 0.01 -0.04 2.34 2.25 2fvhB1 GLY 46 H -0.22 0.62 -0.17 -0.55 8.43 8.12 2fvhB1 GLY 46 HA2 -0.15 -0.02 0.38 -0.51 4.01 3.71 2fvhB1 GLY 46 HA3 -0.22 0.07 0.28 -0.51 4.01 3.63 2fvhB1 ALA 47 H -0.26 0.67 -0.18 -0.55 8.40 8.09 2fvhB1 ALA 47 HA -0.51 0.05 0.47 -0.75 4.34 3.59 2fvhB1 ALA 47 HB3 -1.07 0.02 -0.08 -0.04 1.41 0.24 2fvhB1 ARG 48 H -0.21 0.40 -0.17 -0.55 8.46 7.93 2fvhB1 ARG 48 HA -0.13 0.06 0.46 -0.75 4.34 3.98 2fvhB1 ARG 48 HB2 -0.10 -0.03 0.15 -0.04 1.90 1.88 2fvhB1 ARG 48 HB3 -0.10 0.10 0.22 -0.04 1.80 1.98 2fvhB1 ARG 48 HG2 -0.05 -0.07 0.00 -0.04 1.67 1.51 2fvhB1 ARG 48 HG3 -0.05 0.01 -0.17 -0.04 1.67 1.42 2fvhB1 ARG 48 HD2 -0.06 0.05 0.11 -0.04 3.22 3.28 2fvhB1 ARG 48 HD3 -0.06 -0.04 0.03 -0.04 3.22 3.12 2fvhB1 ASP 49 H -0.10 0.45 -0.21 -0.55 8.40 8.00 2fvhB1 ASP 49 HA -0.04 0.03 0.53 -0.75 4.63 4.39 2fvhB1 ASP 49 HB2 -0.05 0.10 0.11 -0.04 2.71 2.83 2fvhB1 ASP 49 HB3 -0.03 -0.08 0.07 -0.04 2.70 2.62 2fvhB1 GLY 50 H -0.06 0.40 -0.42 -0.55 8.43 7.81 2fvhB1 GLY 50 HA2 0.06 0.03 0.34 -0.51 4.01 3.92 2fvhB1 GLY 50 HA3 0.02 0.05 0.68 -0.51 4.01 4.25 2fvhB1 ARG 51 H 0.01 0.38 -0.01 -0.55 8.46 8.29 2fvhB1 ARG 51 HA 0.05 0.00 0.48 -0.75 4.34 4.12 2fvhB1 ARG 51 HB2 0.04 0.01 -0.22 -0.04 1.90 1.70 2fvhB1 ARG 51 HB3 0.06 -0.13 0.01 -0.04 1.80 1.70 2fvhB1 ARG 51 HG2 -0.02 0.11 0.04 -0.04 1.67 1.76 2fvhB1 ARG 51 HG3 -0.04 -0.04 -0.01 -0.04 1.67 1.54 2fvhB1 ARG 51 HD2 0.02 -0.08 0.00 -0.04 3.22 3.12 2fvhB1 ARG 51 HD3 0.02 0.03 -0.05 -0.04 3.22 3.18 2fvhB1 THR 52 H 0.07 0.02 0.15 -0.55 8.28 7.97 2fvhB1 THR 52 HA 0.04 0.27 0.66 -0.75 4.39 4.61 2fvhB1 THR 52 HB -0.05 -0.04 0.16 -0.04 4.32 4.36 2fvhB1 THR 52 HG23 0.02 0.06 0.04 -0.04 1.22 1.29 2fvhB1 VAL 53 H -0.28 0.22 0.13 -0.55 8.24 7.76 2fvhB1 VAL 53 HA 0.02 0.13 0.40 -0.75 4.13 3.93 2fvhB1 VAL 53 HB -0.17 -0.02 0.12 -0.04 2.12 2.01 2fvhB1 VAL 53 HG13 -0.04 0.02 -0.07 -0.04 0.97 0.84 2fvhB1 VAL 53 HG23 -0.56 0.03 -0.01 -0.04 0.95 0.37 2fvhB1 ALA 54 H -0.03 0.09 -0.15 -0.55 8.40 7.75 2fvhB1 ALA 54 HA 0.01 0.13 0.34 -0.75 4.34 4.07 2fvhB1 ALA 54 HB3 -0.00 0.03 0.06 -0.04 1.41 1.45 2fvhB1 GLU 55 H 0.03 0.02 -0.23 -0.55 8.60 7.88 2fvhB1 GLU 55 HA 0.04 0.09 0.43 -0.75 4.29 4.09 2fvhB1 GLU 55 HB2 0.06 0.09 0.12 -0.04 2.09 2.32 2fvhB1 GLU 55 HB3 0.05 0.06 -0.02 -0.04 1.99 2.04 2fvhB1 GLU 55 HG2 0.03 0.06 0.05 -0.04 2.34 2.44 2fvhB1 GLU 55 HG3 0.03 -0.08 0.09 -0.04 2.34 2.33 2fvhB1 LEU 56 H 0.08 0.46 -0.27 -0.55 8.37 8.10 2fvhB1 LEU 56 HA 0.13 0.01 0.39 -0.75 4.35 4.12 2fvhB1 LEU 56 HB2 0.14 0.08 0.04 -0.04 1.64 1.86 2fvhB1 LEU 56 HB3 0.11 -0.03 -0.04 -0.04 1.64 1.63 2fvhB1 LEU 56 HG 0.12 0.08 -0.16 -0.04 1.64 1.64 2fvhB1 LEU 56 HD13 0.19 -0.00 -0.23 -0.04 0.93 0.85 2fvhB1 LEU 56 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.65 2fvhB1 MET 57 H 0.06 0.51 -0.14 -0.55 8.47 8.35 2fvhB1 MET 57 HA 0.05 0.03 0.44 -0.75 4.52 4.29 2fvhB1 MET 57 HB2 0.05 0.05 0.19 -0.04 2.15 2.39 2fvhB1 MET 57 HB3 0.07 -0.03 0.09 -0.04 2.03 2.12 2fvhB1 MET 57 HG2 0.04 0.37 0.14 -0.04 2.63 3.14 2fvhB1 MET 57 HG3 0.04 0.03 0.04 -0.04 2.56 2.63 2fvhB1 MET 57 HE3 0.12 0.01 0.05 -0.04 2.10 2.24 2fvhB1 ALA 58 H 0.05 0.31 -0.29 -0.55 8.40 7.93 2fvhB1 ALA 58 HA 0.04 0.14 0.68 -0.75 4.34 4.44 2fvhB1 ALA 58 HB3 0.03 0.00 0.07 -0.04 1.41 1.48 2fvhB1 SER 59 H 0.09 0.64 0.14 -0.55 8.46 8.78 2fvhB1 SER 59 HA 0.02 0.08 0.43 -0.75 4.49 4.27 2fvhB1 SER 59 HB2 0.17 -0.01 0.03 -0.04 3.95 4.10 2fvhB1 SER 59 HB3 0.11 -0.01 0.08 -0.04 3.93 4.07 2fvhB1 GLY 60 H 0.11 0.57 -0.22 -0.55 8.43 8.35 2fvhB1 GLY 60 HA2 -0.20 -0.02 0.43 -0.51 4.01 3.72 2fvhB1 GLY 60 HA3 0.05 0.07 0.25 -0.51 4.01 3.87 2fvhB1 ARG 61 H -0.01 0.31 -0.62 -0.55 8.46 7.58 2fvhB1 ARG 61 HA -0.02 0.14 0.77 -0.75 4.34 4.47 2fvhB1 ARG 61 HB2 0.01 0.13 0.10 -0.04 1.90 2.10 2fvhB1 ARG 61 HB3 0.00 -0.00 0.11 -0.04 1.80 1.86 2fvhB1 ARG 61 HG2 0.02 0.00 -0.16 -0.04 1.67 1.50 2fvhB1 ARG 61 HG3 0.03 0.13 0.06 -0.04 1.67 1.84 2fvhB1 ARG 61 HD2 0.06 0.12 0.03 -0.04 3.22 3.39 2fvhB1 ARG 61 HD3 0.04 -0.08 0.06 -0.04 3.22 3.19 2fvhB1 GLU 62 H -0.09 0.48 -0.33 -0.55 8.60 8.11 2fvhB1 GLU 62 HA -0.04 0.22 0.84 -0.75 4.29 4.55 2fvhB1 GLU 62 HB2 -0.05 0.05 0.10 -0.04 2.09 2.14 2fvhB1 GLU 62 HB3 -0.03 -0.08 0.15 -0.04 1.99 1.99 2fvhB1 GLU 62 HG2 -0.01 0.04 -0.16 -0.04 2.34 2.17 2fvhB1 GLU 62 HG3 -0.01 0.17 -0.03 -0.04 2.34 2.42 2fvhB1 VAL 63 H -0.13 0.21 -0.25 -0.55 8.24 7.53 2fvhB1 VAL 63 HA -0.13 0.08 0.46 -0.75 4.13 3.78 2fvhB1 VAL 63 HB -0.15 0.04 0.08 -0.04 2.12 2.06 2fvhB1 VAL 63 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.70 2fvhB1 VAL 63 HG23 -0.59 0.01 0.02 -0.04 0.95 0.36 2fvhB1 LEU 64 H -0.06 0.27 -0.02 -0.55 8.37 8.01 2fvhB1 LEU 64 HA -0.03 0.15 0.90 -0.75 4.35 4.61 2fvhB1 LEU 64 HB2 -0.04 0.00 -0.06 -0.04 1.64 1.50 2fvhB1 LEU 64 HB3 -0.03 0.01 -0.10 -0.04 1.64 1.48 2fvhB1 LEU 64 HG -0.05 -0.05 -0.33 -0.04 1.64 1.17 2fvhB1 LEU 64 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 2fvhB1 LEU 64 HD23 -0.03 0.04 -0.06 -0.04 0.89 0.80 2fvhB1 GLY 65 H -0.02 0.08 0.11 -0.55 8.43 8.06 2fvhB1 GLY 65 HA2 -0.01 0.44 0.92 -0.51 4.01 4.84 2fvhB1 GLY 65 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 2fvhB1 ARG 66 H -0.00 0.25 0.13 -0.55 8.46 8.28 2fvhB1 ARG 66 HA -0.00 0.06 0.31 -0.75 4.34 3.96 2fvhB1 ARG 66 HB2 -0.00 0.00 0.07 -0.04 1.90 1.93 2fvhB1 ARG 66 HB3 0.00 -0.00 0.04 -0.04 1.80 1.80 2fvhB1 ARG 66 HG2 0.00 -0.03 -0.05 -0.04 1.67 1.55 2fvhB1 ARG 66 HG3 -0.00 0.09 0.08 -0.04 1.67 1.80 2fvhB1 ARG 66 HD2 0.00 0.06 0.01 -0.04 3.22 3.25 2fvhB1 ARG 66 HD3 0.00 0.01 0.02 -0.04 3.22 3.20 2fvhB1 ASP 67 H -0.00 0.06 -0.24 -0.55 8.40 7.66 2fvhB1 ASP 67 HA -0.00 0.10 0.41 -0.75 4.63 4.39 2fvhB1 ASP 67 HB2 -0.01 -0.03 -0.01 -0.04 2.71 2.63 2fvhB1 ASP 67 HB3 -0.00 0.07 0.01 -0.04 2.70 2.73 2fvhB1 ASP 68 H -0.01 0.39 -0.43 -0.55 8.40 7.80 2fvhB1 ASP 68 HA -0.01 0.18 0.62 -0.75 4.63 4.67 2fvhB1 ASP 68 HB2 -0.02 0.09 0.07 -0.04 2.71 2.81 2fvhB1 ASP 68 HB3 -0.02 -0.01 0.12 -0.04 2.70 2.75 2fvhB1 VAL 69 H -0.00 0.38 -0.17 -0.55 8.24 7.90 2fvhB1 VAL 69 HA -0.00 0.08 0.93 -0.75 4.13 4.39 2fvhB1 VAL 69 HB 0.01 -0.02 0.03 -0.04 2.12 2.10 2fvhB1 VAL 69 HG13 -0.01 -0.03 -0.27 -0.04 0.97 0.61 2fvhB1 VAL 69 HG23 0.00 0.02 -0.11 -0.04 0.95 0.82 2fvhB1 MET 70 H 0.01 0.56 0.10 -0.55 8.47 8.59 2fvhB1 MET 70 HA 0.01 0.07 0.45 -0.75 4.52 4.29 2fvhB1 MET 70 HB2 0.02 -0.08 0.07 -0.04 2.15 2.11 2fvhB1 MET 70 HB3 0.01 0.01 0.10 -0.04 2.03 2.10 2fvhB1 MET 70 HG2 0.01 -0.00 -0.02 -0.04 2.63 2.57 2fvhB1 MET 70 HG3 0.01 0.15 -0.34 -0.04 2.56 2.34 2fvhB1 MET 70 HE3 0.00 0.02 -0.00 -0.04 2.10 2.08 2fvhB1 GLU 71 H 0.01 0.11 0.17 -0.55 8.60 8.34 2fvhB1 GLU 71 HA 0.01 0.06 0.53 -0.75 4.29 4.13 2fvhB1 GLU 71 HB2 0.00 0.00 0.19 -0.04 2.09 2.25 2fvhB1 GLU 71 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 2fvhB1 GLU 71 HG2 0.00 -0.03 0.11 -0.04 2.34 2.38 2fvhB1 GLU 71 HG3 0.00 0.05 0.08 -0.04 2.34 2.44 2fvhB1 GLY 72 H 0.01 0.14 0.15 -0.55 8.43 8.19 2fvhB1 GLY 72 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 2fvhB1 GLY 72 HA3 0.01 0.17 0.50 -0.51 4.01 4.18 2fvhB1 VAL 73 H 0.02 0.57 -0.57 -0.55 8.24 7.71 2fvhB1 VAL 73 HA 0.09 0.00 0.32 -0.75 4.13 3.79 2fvhB1 VAL 73 HB 0.03 0.21 0.00 -0.04 2.12 2.32 2fvhB1 VAL 73 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.75 2fvhB1 VAL 73 HG23 0.06 0.01 -0.06 -0.04 0.95 0.92 2fvhB1 PRO 74 HA 0.03 0.09 0.27 -0.51 4.44 4.32 2fvhB1 PRO 74 HB2 0.01 0.03 -0.06 -0.04 2.28 2.23 2fvhB1 PRO 74 HB3 0.01 -0.01 -0.05 -0.04 2.02 1.92 2fvhB1 PRO 74 HG2 0.01 0.05 -0.00 -0.04 2.03 2.05 2fvhB1 PRO 74 HG3 0.01 0.10 -0.07 -0.04 2.03 2.03 2fvhB1 PRO 74 HD2 0.02 -0.07 -0.06 -0.04 3.68 3.53 2fvhB1 PRO 74 HD3 0.02 0.32 0.06 -0.04 3.65 4.00 2fvhB1 GLU 75 H 0.02 0.07 -0.47 -0.55 8.60 7.68 2fvhB1 GLU 75 HA 0.02 0.09 0.38 -0.75 4.29 4.03 2fvhB1 GLU 75 HB2 0.01 0.06 0.06 -0.04 2.09 2.18 2fvhB1 GLU 75 HB3 0.01 0.02 -0.01 -0.04 1.99 1.96 2fvhB1 GLU 75 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 2fvhB1 GLU 75 HG3 0.01 0.04 -0.02 -0.04 2.34 2.32 2fvhB1 MET 76 H 0.04 0.41 -0.11 -0.55 8.47 8.26 2fvhB1 MET 76 HA -0.00 0.06 0.59 -0.75 4.52 4.42 2fvhB1 MET 76 HB2 0.07 0.05 0.07 -0.04 2.15 2.30 2fvhB1 MET 76 HB3 -0.20 -0.08 0.06 -0.04 2.03 1.77 2fvhB1 MET 76 HG2 -0.06 -0.04 0.02 -0.04 2.63 2.50 2fvhB1 MET 76 HG3 -0.01 0.28 0.06 -0.04 2.56 2.84 2fvhB1 MET 76 HE3 0.07 -0.02 -0.23 -0.04 2.10 1.87 2fvhB1 LEU 77 H 0.10 0.42 -0.35 -0.55 8.37 7.99 2fvhB1 LEU 77 HA 0.20 0.09 0.79 -0.75 4.35 4.68 2fvhB1 LEU 77 HB2 0.09 0.00 0.00 -0.04 1.64 1.69 2fvhB1 LEU 77 HB3 0.03 -0.01 0.12 -0.04 1.64 1.75 2fvhB1 LEU 77 HG -0.03 -0.02 -0.16 -0.04 1.64 1.39 2fvhB1 LEU 77 HD13 -0.14 -0.01 -0.04 -0.04 0.93 0.69 2fvhB1 LEU 77 HD23 -0.12 -0.01 -0.17 -0.04 0.89 0.55 2fvhB1 ALA 78 H 0.08 0.31 0.04 -0.55 8.40 8.28 2fvhB1 ALA 78 HA 0.05 0.09 0.41 -0.75 4.34 4.14 2fvhB1 ALA 78 HB3 0.05 0.00 0.08 -0.04 1.41 1.50 2fvhB1 GLU 79 H 0.03 0.26 0.01 -0.55 8.60 8.36 2fvhB1 GLU 79 HA -0.02 0.22 0.60 -0.75 4.29 4.34 2fvhB1 GLU 79 HB2 -0.16 0.07 -0.03 -0.04 2.09 1.93 2fvhB1 GLU 79 HB3 0.01 0.07 -0.05 -0.04 1.99 1.98 2fvhB1 GLU 79 HG2 0.02 -0.09 -0.19 -0.04 2.34 2.04 2fvhB1 GLU 79 HG3 -0.02 -0.03 -0.31 -0.04 2.34 1.94 2fvhB1 VAL 80 H -0.07 0.62 0.29 -0.55 8.24 8.54 2fvhB1 VAL 80 HA -0.03 0.12 0.86 -0.75 4.13 4.34 2fvhB1 VAL 80 HB -0.03 0.01 0.09 -0.04 2.12 2.14 2fvhB1 VAL 80 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 2fvhB1 VAL 80 HG23 -0.05 0.00 -0.12 -0.04 0.95 0.74 2fvhB1 GLN 81 H -0.02 0.21 0.11 -0.55 8.47 8.23 2fvhB1 GLN 81 HA -0.03 0.37 1.09 -0.75 4.36 5.04 2fvhB1 GLN 81 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.16 2fvhB1 GLN 81 HB3 -0.01 -0.01 -0.09 -0.04 2.02 1.88 2fvhB1 GLN 81 HG2 -0.06 0.05 -0.04 -0.04 2.40 2.31 2fvhB1 GLN 81 HG3 -0.04 -0.03 -0.24 -0.04 2.39 2.04 2fvhB1 GLN 81 HE21 0.00 -0.01 -0.09 -0.04 6.97 6.83 2fvhB1 GLN 81 HE22 -0.02 0.00 -0.14 -0.04 7.69 7.49 2fvhB1 VAL 82 H 0.01 0.65 0.29 -0.55 8.24 8.64 2fvhB1 VAL 82 HA 0.01 0.15 0.95 -0.75 4.13 4.49 2fvhB1 VAL 82 HB 0.01 0.07 -0.07 -0.04 2.12 2.09 2fvhB1 VAL 82 HG13 0.00 -0.02 -0.20 -0.04 0.97 0.71 2fvhB1 VAL 82 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 2fvhB1 GLU 83 H 0.02 0.15 0.12 -0.55 8.60 8.35 2fvhB1 GLU 83 HA 0.05 0.18 0.75 -0.75 4.29 4.51 2fvhB1 GLU 83 HB2 0.02 -0.04 0.17 -0.04 2.09 2.19 2fvhB1 GLU 83 HB3 0.01 0.03 -0.07 -0.04 1.99 1.92 2fvhB1 GLU 83 HG2 0.01 0.02 -0.15 -0.04 2.34 2.18 2fvhB1 GLU 83 HG3 0.01 -0.05 -0.08 -0.04 2.34 2.19 2fvhB1 ALA 84 H 0.13 0.63 0.33 -0.55 8.40 8.95 2fvhB1 ALA 84 HA -0.05 0.16 0.90 -0.75 4.34 4.60 2fvhB1 ALA 84 HB3 -0.11 0.01 -0.09 -0.04 1.41 1.18 2fvhB1 THR 85 H -0.15 0.19 0.09 -0.55 8.28 7.86 2fvhB1 THR 85 HA 0.03 0.08 0.88 -0.75 4.39 4.63 2fvhB1 THR 85 HB -0.08 0.01 0.10 -0.04 4.32 4.30 2fvhB1 THR 85 HG23 -0.01 0.02 -0.19 -0.04 1.22 0.99 2fvhB1 PHE 86 H 0.25 0.62 0.12 -0.55 8.34 8.77 2fvhB1 PHE 86 HA -0.01 0.34 0.77 -0.75 4.62 4.97 2fvhB1 PHE 86 HB2 -0.01 0.15 -0.01 -0.04 3.15 3.24 2fvhB1 PHE 86 HB3 -0.01 -0.07 0.11 -0.04 3.06 3.06 2fvhB1 PHE 86 HD2 -0.01 0.14 -0.02 -0.04 7.28 7.34 2fvhB1 PHE 86 HE2 -0.01 0.04 -0.26 -0.04 7.38 7.11 2fvhB1 PHE 86 HZ -0.01 -0.04 -0.20 -0.04 7.32 7.03 2fvhB1 PRO 87 HA 0.04 0.09 0.55 -0.51 4.44 4.61 2fvhB1 PRO 87 HB2 0.06 -0.06 0.09 -0.04 2.28 2.33 2fvhB1 PRO 87 HB3 0.04 0.03 0.10 -0.04 2.02 2.14 2fvhB1 PRO 87 HG2 0.08 0.05 0.13 -0.04 2.03 2.25 2fvhB1 PRO 87 HG3 0.04 0.10 0.11 -0.04 2.03 2.24 2fvhB1 PRO 87 HD2 0.28 0.05 0.24 -0.04 3.68 4.21 2fvhB1 PRO 87 HD3 0.07 0.38 0.21 -0.04 3.65 4.27 2fvhB1 ASP 88 H 0.10 0.12 -0.13 -0.55 8.40 7.94 2fvhB1 ASP 88 HA 0.03 0.16 0.63 -0.75 4.63 4.69 2fvhB1 ASP 88 HB2 0.01 -0.00 0.17 -0.04 2.71 2.85 2fvhB1 ASP 88 HB3 0.02 -0.01 0.06 -0.04 2.70 2.73 2fvhB1 GLY 89 H 0.07 0.41 -0.65 -0.55 8.43 7.72 2fvhB1 GLY 89 HA2 0.04 0.02 0.28 -0.51 4.01 3.83 2fvhB1 GLY 89 HA3 0.04 0.13 0.60 -0.51 4.01 4.27 2fvhB1 THR 90 H 0.04 0.10 0.16 -0.55 8.28 8.03 2fvhB1 THR 90 HA 0.13 0.23 0.80 -0.75 4.39 4.80 2fvhB1 THR 90 HB 0.02 -0.05 0.10 -0.04 4.32 4.35 2fvhB1 THR 90 HG23 0.02 0.01 -0.26 -0.04 1.22 0.95 2fvhB1 LYS 91 H 0.23 0.65 0.36 -0.55 8.42 9.10 2fvhB1 LYS 91 HA 0.03 0.12 0.83 -0.75 4.32 4.54 2fvhB1 LYS 91 HB2 -0.02 -0.04 -0.08 -0.04 1.87 1.68 2fvhB1 LYS 91 HB3 -0.08 0.02 0.02 -0.04 1.79 1.71 2fvhB1 LYS 91 HG2 -0.04 0.13 -0.44 -0.04 1.46 1.07 2fvhB1 LYS 91 HG3 0.06 0.09 -0.31 -0.04 1.46 1.26 2fvhB1 LYS 91 HD2 -0.71 -0.09 -0.07 -0.04 1.69 0.79 2fvhB1 LYS 91 HD3 -0.23 -0.01 -0.06 -0.04 1.68 1.35 2fvhB1 LYS 91 HE2 -0.11 0.15 -0.24 -0.04 2.99 2.76 2fvhB1 LYS 91 HE3 -0.53 -0.04 -0.08 -0.04 2.99 2.30 2fvhB1 LEU 92 H 0.02 0.15 0.13 -0.55 8.37 8.12 2fvhB1 LEU 92 HA 0.04 0.15 0.74 -0.75 4.35 4.53 2fvhB1 LEU 92 HB2 0.01 -0.01 0.04 -0.04 1.64 1.64 2fvhB1 LEU 92 HB3 0.01 -0.01 0.10 -0.04 1.64 1.70 2fvhB1 LEU 92 HG 0.01 0.05 -0.33 -0.04 1.64 1.33 2fvhB1 LEU 92 HD13 0.01 -0.00 -0.26 -0.04 0.93 0.64 2fvhB1 LEU 92 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.75 2fvhB1 VAL 93 H 0.06 0.79 0.36 -0.55 8.24 8.89 2fvhB1 VAL 93 HA 0.03 0.13 0.88 -0.75 4.13 4.41 2fvhB1 VAL 93 HB 0.08 -0.01 0.10 -0.04 2.12 2.24 2fvhB1 VAL 93 HG13 0.07 0.00 -0.23 -0.04 0.97 0.77 2fvhB1 VAL 93 HG23 0.24 0.01 -0.12 -0.04 0.95 1.04 2fvhB1 THR 94 H -0.02 0.21 0.08 -0.55 8.28 8.01 2fvhB1 THR 94 HA -0.10 0.30 1.07 -0.75 4.39 4.91 2fvhB1 THR 94 HB -0.15 -0.02 0.09 -0.04 4.32 4.20 2fvhB1 THR 94 HG23 -0.51 -0.00 -0.24 -0.04 1.22 0.42 2fvhB1 VAL 95 H -0.09 0.63 0.24 -0.55 8.24 8.47 2fvhB1 VAL 95 HA -0.02 0.19 0.91 -0.75 4.13 4.45 2fvhB1 VAL 95 HB -0.02 -0.10 0.11 -0.04 2.12 2.07 2fvhB1 VAL 95 HG13 0.01 0.08 -0.33 -0.04 0.97 0.69 2fvhB1 VAL 95 HG23 0.03 0.01 -0.12 -0.04 0.95 0.83 2fvhB1 HIS 96 H 0.09 0.22 0.08 -0.55 8.41 8.26 2fvhB1 HIS 96 HA 0.01 0.08 0.73 -0.75 4.63 4.70 2fvhB1 HIS 96 HB2 0.01 0.02 0.10 -0.04 3.26 3.34 2fvhB1 HIS 96 HB3 0.01 0.04 0.04 -0.04 3.20 3.24 2fvhB1 HIS 96 HD2 0.01 0.05 0.00 -0.04 6.97 6.99 2fvhB1 HIS 96 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.63 2fvhB1 GLN 97 H 0.08 0.71 0.32 -0.55 8.47 9.04 2fvhB1 GLN 97 HA 0.04 0.14 0.35 -0.75 4.36 4.14 2fvhB1 GLN 97 HB2 0.06 0.01 0.05 -0.04 2.15 2.22 2fvhB1 GLN 97 HB3 0.05 0.07 -0.16 -0.04 2.02 1.94 2fvhB1 GLN 97 HG2 0.02 -0.16 0.06 -0.04 2.40 2.28 2fvhB1 GLN 97 HG3 0.03 0.04 0.06 -0.04 2.39 2.48 2fvhB1 GLN 97 HE21 0.01 0.03 -0.01 -0.04 6.97 6.97 2fvhB1 GLN 97 HE22 0.01 -0.06 -0.01 -0.04 7.69 7.59 2fvhB1 PRO 98 HA 0.00 0.11 0.13 -0.51 4.44 4.17 2fvhB1 PRO 98 HB2 -0.03 0.03 -0.06 -0.04 2.28 2.18 2fvhB1 PRO 98 HB3 -0.02 -0.00 -0.12 -0.04 2.02 1.84 2fvhB1 PRO 98 HG2 -0.02 -0.01 -0.10 -0.04 2.03 1.86 2fvhB1 PRO 98 HG3 -0.02 -0.06 -0.18 -0.04 2.03 1.73 2fvhB1 PRO 98 HD2 0.01 0.30 -0.12 -0.04 3.68 3.84 2fvhB1 PRO 98 HD3 0.00 0.10 -0.35 -0.04 3.65 3.36 2fvhB1 ILE 99 H 0.00 0.00 -0.39 -0.55 8.25 7.31 2fvhB1 ILE 99 HA -0.01 0.48 0.98 -0.75 4.18 4.87 2fvhB1 ILE 99 HB 0.01 -0.09 -0.00 -0.04 1.89 1.77 2fvhB1 ILE 99 HG12 -0.02 0.12 -0.29 -0.04 1.49 1.26 2fvhB1 ILE 99 HG13 -0.02 -0.06 -0.29 -0.04 1.21 0.80 2fvhB1 ILE 99 HG23 -0.00 -0.02 -0.42 -0.04 0.93 0.44 2fvhB1 ILE 99 HD13 -0.01 -0.02 -0.24 -0.04 0.88 0.57 2fvhB1 ALA 100 H 0.01 0.11 -0.04 -0.55 8.40 7.93 2fvhB1 ALA 100 HA 0.00 0.04 0.36 -0.75 4.34 3.99 2fvhB1 ALA 100 HB3 0.01 -0.00 0.02 -0.04 1.41 1.40