============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 5 0.900 -11.618 40.077 24.791 -99.200 -91.000 HIS 6 0.900 -16.566 38.997 18.696 -99.200 -91.000 HIS 7 0.900 -10.760 32.936 19.885 -99.200 -91.000 HIS 8 0.900 -13.755 32.969 11.420 -99.200 -91.000 HIS 9 0.900 -8.866 37.752 10.967 -99.200 -91.000 HIS 10 0.900 -6.413 27.682 12.932 -99.200 -91.000 TYR 18 0.840 6.702 24.274 -0.789 -99.200 -91.000 PHE 19 1.000 -0.175 20.316 -7.901 -99.200 -91.000 HIS 22 0.900 6.482 11.210 -10.876 -99.200 -91.000 HIS 49 0.900 -6.649 8.766 2.333 -99.200 -91.000 HIS 73 0.900 0.776 16.000 -5.010 -99.200 -91.000 HIS 91 0.900 10.083 -4.252 7.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hfvA6 MET 1 HA -0.00 -0.13 0.21 -0.75 4.52 3.83 2hfvA6 MET 1 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.14 2hfvA6 MET 1 HB3 -0.00 0.01 0.09 -0.04 2.03 2.09 2hfvA6 MET 1 HG2 -0.00 0.02 -0.23 -0.04 2.63 2.37 2hfvA6 MET 1 HG3 -0.00 -0.04 -0.03 -0.04 2.56 2.45 2hfvA6 MET 1 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 2hfvA6 GLY 2 H -0.01 0.03 0.07 -0.55 8.43 7.97 2hfvA6 GLY 2 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.76 2hfvA6 GLY 2 HA3 -0.01 0.21 0.80 -0.51 4.01 4.49 2hfvA6 SER 3 H -0.02 0.04 0.08 -0.55 8.46 8.02 2hfvA6 SER 3 HA -0.08 0.13 0.59 -0.75 4.49 4.37 2hfvA6 SER 3 HB2 0.01 -0.02 0.20 -0.04 3.95 4.11 2hfvA6 SER 3 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 2hfvA6 SER 4 H -0.17 0.31 0.11 -0.55 8.46 8.16 2hfvA6 SER 4 HA -0.09 0.15 0.91 -0.75 4.49 4.72 2hfvA6 SER 4 HB2 -0.07 -0.01 -0.25 -0.04 3.95 3.57 2hfvA6 SER 4 HB3 -0.17 0.03 0.10 -0.04 3.93 3.84 2hfvA6 HIS 5 H 0.04 0.17 0.05 -0.55 8.41 8.13 2hfvA6 HIS 5 HA -0.16 0.10 0.76 -0.75 4.63 4.58 2hfvA6 HIS 5 HB2 0.02 0.00 0.08 -0.04 3.26 3.33 2hfvA6 HIS 5 HB3 0.04 0.04 -0.04 -0.04 3.20 3.19 2hfvA6 HIS 5 HD2 -0.02 0.02 -0.08 -0.04 6.97 6.85 2hfvA6 HIS 5 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 2hfvA6 HIS 6 H 0.02 0.15 0.16 -0.55 8.41 8.19 2hfvA6 HIS 6 HA -0.05 0.14 0.65 -0.75 4.63 4.63 2hfvA6 HIS 6 HB2 0.03 -0.02 0.15 -0.04 3.26 3.38 2hfvA6 HIS 6 HB3 -0.02 -0.02 -0.04 -0.04 3.20 3.08 2hfvA6 HIS 6 HD2 -0.07 0.00 -0.11 -0.04 6.97 6.75 2hfvA6 HIS 6 HE1 -0.04 0.00 0.03 -0.04 7.75 7.70 2hfvA6 HIS 7 H -0.20 0.29 0.12 -0.55 8.41 8.08 2hfvA6 HIS 7 HA 0.13 0.08 0.77 -0.75 4.63 4.86 2hfvA6 HIS 7 HB2 0.09 0.01 -0.02 -0.04 3.26 3.31 2hfvA6 HIS 7 HB3 0.09 0.05 -0.11 -0.04 3.20 3.19 2hfvA6 HIS 7 HD2 0.07 -0.00 -0.06 -0.04 6.97 6.93 2hfvA6 HIS 7 HE1 0.03 0.01 0.01 -0.04 7.75 7.76 2hfvA6 HIS 8 H 0.15 -0.01 0.11 -0.55 8.41 8.11 2hfvA6 HIS 8 HA 0.02 0.24 0.83 -0.75 4.63 4.96 2hfvA6 HIS 8 HB2 -0.08 0.04 -0.19 -0.04 3.26 2.99 2hfvA6 HIS 8 HB3 -0.19 0.00 -0.04 -0.04 3.20 2.93 2hfvA6 HIS 8 HD2 -0.03 0.05 0.11 -0.04 6.97 7.06 2hfvA6 HIS 8 HE1 -0.04 0.01 0.01 -0.04 7.75 7.68 2hfvA6 HIS 9 H 0.09 -0.11 0.10 -0.55 8.41 7.95 2hfvA6 HIS 9 HA -0.04 0.11 0.63 -0.75 4.63 4.58 2hfvA6 HIS 9 HB2 0.05 -0.02 0.20 -0.04 3.26 3.46 2hfvA6 HIS 9 HB3 0.02 0.09 0.09 -0.04 3.20 3.35 2hfvA6 HIS 9 HD2 0.01 0.06 0.03 -0.04 6.97 7.02 2hfvA6 HIS 9 HE1 0.05 0.02 0.01 -0.04 7.75 7.78 2hfvA6 HIS 10 H 0.02 0.47 0.16 -0.55 8.41 8.53 2hfvA6 HIS 10 HA 0.03 0.16 0.70 -0.75 4.63 4.77 2hfvA6 HIS 10 HB2 0.01 0.00 -0.06 -0.04 3.26 3.17 2hfvA6 HIS 10 HB3 -0.04 0.01 0.07 -0.04 3.20 3.18 2hfvA6 HIS 10 HD2 0.02 -0.00 -0.00 -0.04 6.97 6.94 2hfvA6 HIS 10 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 2hfvA6 SER 11 H 0.03 0.03 0.10 -0.55 8.46 8.09 2hfvA6 SER 11 HA -0.06 0.12 0.68 -0.75 4.49 4.48 2hfvA6 SER 11 HB2 0.01 0.03 0.01 -0.04 3.95 3.96 2hfvA6 SER 11 HB3 0.03 0.03 0.08 -0.04 3.93 4.04 2hfvA6 SER 12 H -0.06 0.26 0.10 -0.55 8.46 8.21 2hfvA6 SER 12 HA -0.02 0.07 0.83 -0.75 4.49 4.62 2hfvA6 SER 12 HB2 -0.03 0.07 -0.34 -0.04 3.95 3.61 2hfvA6 SER 12 HB3 -0.05 0.03 0.07 -0.04 3.93 3.94 2hfvA6 GLY 13 H -0.02 0.11 0.01 -0.55 8.43 8.00 2hfvA6 GLY 13 HA2 -0.02 -0.05 0.39 -0.51 4.01 3.82 2hfvA6 GLY 13 HA3 -0.02 0.27 0.87 -0.51 4.01 4.62 2hfvA6 ARG 14 H -0.02 -0.06 0.18 -0.55 8.46 8.01 2hfvA6 ARG 14 HA -0.01 0.25 0.74 -0.75 4.34 4.56 2hfvA6 ARG 14 HB2 -0.02 0.02 0.07 -0.04 1.90 1.93 2hfvA6 ARG 14 HB3 -0.01 0.08 -0.17 -0.04 1.80 1.66 2hfvA6 ARG 14 HG2 -0.02 -0.08 -0.02 -0.04 1.67 1.52 2hfvA6 ARG 14 HG3 -0.03 0.01 -0.16 -0.04 1.67 1.45 2hfvA6 ARG 14 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.14 2hfvA6 ARG 14 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.12 2hfvA6 GLU 15 H -0.03 -0.10 0.13 -0.55 8.60 8.06 2hfvA6 GLU 15 HA -0.07 0.11 0.59 -0.75 4.29 4.16 2hfvA6 GLU 15 HB2 -0.04 -0.01 0.16 -0.04 2.09 2.16 2hfvA6 GLU 15 HB3 -0.04 0.04 0.26 -0.04 1.99 2.21 2hfvA6 GLU 15 HG2 -0.11 0.00 -0.00 -0.04 2.34 2.19 2hfvA6 GLU 15 HG3 -0.08 0.01 0.07 -0.04 2.34 2.30 2hfvA6 ASN 16 H -0.07 0.55 0.17 -0.55 8.53 8.64 2hfvA6 ASN 16 HA -0.13 0.21 0.67 -0.75 4.76 4.76 2hfvA6 ASN 16 HB2 0.02 0.01 -0.21 -0.04 2.88 2.66 2hfvA6 ASN 16 HB3 0.03 0.02 0.07 -0.04 2.79 2.86 2hfvA6 ASN 16 HD21 0.12 0.05 -0.03 -0.04 7.03 7.13 2hfvA6 ASN 16 HD22 0.19 -0.01 0.01 -0.04 7.74 7.88 2hfvA6 LEU 17 H -0.28 0.12 -0.17 -0.55 8.37 7.49 2hfvA6 LEU 17 HA -0.11 0.05 0.44 -0.75 4.35 3.98 2hfvA6 LEU 17 HB2 -0.13 -0.05 0.14 -0.04 1.64 1.56 2hfvA6 LEU 17 HB3 -0.17 0.04 0.18 -0.04 1.64 1.65 2hfvA6 LEU 17 HG -0.08 0.01 0.01 -0.04 1.64 1.53 2hfvA6 LEU 17 HD13 -0.04 0.00 -0.17 -0.04 0.93 0.68 2hfvA6 LEU 17 HD23 -0.09 0.00 -0.01 -0.04 0.89 0.75 2hfvA6 TYR 18 H 0.05 0.24 0.26 -0.55 8.29 8.30 2hfvA6 TYR 18 HA 0.05 0.24 0.80 -0.75 4.56 4.90 2hfvA6 TYR 18 HB2 0.02 -0.13 0.22 -0.04 3.06 3.13 2hfvA6 TYR 18 HB3 0.03 -0.01 0.10 -0.04 2.98 3.06 2hfvA6 TYR 18 HD2 0.01 0.03 -0.00 -0.04 7.15 7.15 2hfvA6 TYR 18 HE2 0.01 0.01 -0.04 -0.04 6.85 6.78 2hfvA6 PHE 19 H 0.24 0.18 0.18 -0.55 8.34 8.39 2hfvA6 PHE 19 HA -0.10 0.01 0.34 -0.75 4.62 4.13 2hfvA6 PHE 19 HB2 0.01 -0.05 -0.18 -0.04 3.15 2.88 2hfvA6 PHE 19 HB3 0.05 0.23 -0.06 -0.04 3.06 3.23 2hfvA6 PHE 19 HD2 0.02 0.00 -0.00 -0.04 7.28 7.26 2hfvA6 PHE 19 HE2 0.08 0.01 0.01 -0.04 7.38 7.44 2hfvA6 PHE 19 HZ 0.10 0.02 0.02 -0.04 7.32 7.41 2hfvA6 GLN 20 H 0.17 0.01 -1.02 -0.55 8.47 7.08 2hfvA6 GLN 20 HA 0.09 0.04 0.32 -0.75 4.36 4.06 2hfvA6 GLN 20 HB2 0.07 -0.05 0.03 -0.04 2.15 2.16 2hfvA6 GLN 20 HB3 0.04 0.00 -0.01 -0.04 2.02 2.02 2hfvA6 GLN 20 HG2 0.10 0.03 0.02 -0.04 2.40 2.51 2hfvA6 GLN 20 HG3 0.15 0.08 -0.04 -0.04 2.39 2.54 2hfvA6 GLN 20 HE21 0.04 -0.01 0.01 -0.04 6.97 6.97 2hfvA6 GLN 20 HE22 0.04 0.01 0.01 -0.04 7.69 7.71 2hfvA6 GLY 21 H -0.00 0.18 0.13 -0.55 8.43 8.19 2hfvA6 GLY 21 HA2 0.03 0.00 0.38 -0.51 4.01 3.91 2hfvA6 GLY 21 HA3 0.06 -0.06 0.94 -0.51 4.01 4.44 2hfvA6 HIS 22 H 0.13 0.18 0.16 -0.55 8.41 8.34 2hfvA6 HIS 22 HA -0.16 0.19 0.80 -0.75 4.63 4.71 2hfvA6 HIS 22 HB2 -0.06 0.06 0.21 -0.04 3.26 3.43 2hfvA6 HIS 22 HB3 -0.05 -0.02 0.13 -0.04 3.20 3.22 2hfvA6 HIS 22 HD2 -0.02 0.01 0.03 -0.04 6.97 6.94 2hfvA6 HIS 22 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.61 2hfvA6 LEU 23 H 0.04 -0.21 -0.34 -0.55 8.37 7.32 2hfvA6 LEU 23 HA -0.09 -0.01 0.40 -0.75 4.35 3.90 2hfvA6 LEU 23 HB2 -0.16 0.35 -0.04 -0.04 1.64 1.75 2hfvA6 LEU 23 HB3 -0.11 0.03 -0.07 -0.04 1.64 1.44 2hfvA6 LEU 23 HG -0.15 0.08 -0.46 -0.04 1.64 1.07 2hfvA6 LEU 23 HD13 -0.47 -0.02 -0.22 -0.04 0.93 0.17 2hfvA6 LEU 23 HD23 -0.10 0.00 -0.20 -0.04 0.89 0.54 2hfvA6 ARG 24 H -0.04 0.27 0.21 -0.55 8.46 8.34 2hfvA6 ARG 24 HA -0.09 0.21 0.88 -0.75 4.34 4.59 2hfvA6 ARG 24 HB2 -0.01 -0.04 -0.05 -0.04 1.90 1.77 2hfvA6 ARG 24 HB3 -0.02 0.11 0.03 -0.04 1.80 1.88 2hfvA6 ARG 24 HG2 0.03 -0.18 -0.18 -0.04 1.67 1.29 2hfvA6 ARG 24 HG3 0.02 0.02 -0.04 -0.04 1.67 1.62 2hfvA6 ARG 24 HD2 0.02 0.05 0.01 -0.04 3.22 3.26 2hfvA6 ARG 24 HD3 0.02 0.13 -0.13 -0.04 3.22 3.20 2hfvA6 GLU 25 H -0.05 0.16 0.13 -0.55 8.60 8.29 2hfvA6 GLU 25 HA -0.03 0.11 0.84 -0.75 4.29 4.46 2hfvA6 GLU 25 HB2 -0.04 -0.00 0.04 -0.04 2.09 2.05 2hfvA6 GLU 25 HB3 -0.03 0.03 0.12 -0.04 1.99 2.08 2hfvA6 GLU 25 HG2 -0.01 0.03 -0.37 -0.04 2.34 1.94 2hfvA6 GLU 25 HG3 -0.02 -0.02 -0.09 -0.04 2.34 2.17 2hfvA6 LEU 26 H -0.01 0.60 0.36 -0.55 8.37 8.77 2hfvA6 LEU 26 HA -0.01 0.09 0.58 -0.75 4.35 4.26 2hfvA6 LEU 26 HB2 0.00 0.24 0.21 -0.04 1.64 2.06 2hfvA6 LEU 26 HB3 0.00 -0.05 -0.03 -0.04 1.64 1.52 2hfvA6 LEU 26 HG 0.00 -0.01 -0.08 -0.04 1.64 1.51 2hfvA6 LEU 26 HD13 0.00 -0.05 -0.15 -0.04 0.93 0.69 2hfvA6 LEU 26 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 2hfvA6 LEU 27 H 0.00 0.28 0.30 -0.55 8.37 8.40 2hfvA6 LEU 27 HA -0.00 0.24 0.98 -0.75 4.35 4.82 2hfvA6 LEU 27 HB2 0.01 0.04 -0.13 -0.04 1.64 1.52 2hfvA6 LEU 27 HB3 0.01 -0.04 -0.42 -0.04 1.64 1.15 2hfvA6 LEU 27 HG 0.01 -0.05 0.01 -0.04 1.64 1.57 2hfvA6 LEU 27 HD13 0.01 0.01 -0.30 -0.04 0.93 0.60 2hfvA6 LEU 27 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.72 2hfvA6 ARG 28 H 0.00 0.39 0.23 -0.55 8.46 8.53 2hfvA6 ARG 28 HA 0.00 0.40 0.90 -0.75 4.34 4.89 2hfvA6 ARG 28 HB2 -0.00 0.02 -0.11 -0.04 1.90 1.77 2hfvA6 ARG 28 HB3 -0.00 0.00 -0.13 -0.04 1.80 1.63 2hfvA6 ARG 28 HG2 -0.00 -0.01 0.04 -0.04 1.67 1.66 2hfvA6 ARG 28 HG3 0.00 -0.02 0.08 -0.04 1.67 1.69 2hfvA6 ARG 28 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2hfvA6 ARG 28 HD3 -0.00 0.00 -0.07 -0.04 3.22 3.10 2hfvA6 THR 29 H 0.01 0.63 0.27 -0.55 8.28 8.63 2hfvA6 THR 29 HA 0.01 0.17 0.70 -0.75 4.39 4.51 2hfvA6 THR 29 HB 0.02 0.13 -0.11 -0.04 4.32 4.32 2hfvA6 THR 29 HG23 0.01 0.01 -0.13 -0.04 1.22 1.08 2hfvA6 ASN 30 H 0.01 0.15 0.21 -0.55 8.53 8.35 2hfvA6 ASN 30 HA 0.00 0.37 1.04 -0.75 4.76 5.41 2hfvA6 ASN 30 HB2 0.00 0.03 0.17 -0.04 2.88 3.05 2hfvA6 ASN 30 HB3 0.00 -0.00 -0.07 -0.04 2.79 2.68 2hfvA6 ASN 30 HD21 0.00 0.00 -0.10 -0.04 7.03 6.89 2hfvA6 ASN 30 HD22 0.00 0.01 -0.06 -0.04 7.74 7.65 2hfvA6 ASP 31 H 0.01 0.02 0.02 -0.55 8.40 7.90 2hfvA6 ASP 31 HA 0.00 0.21 0.85 -0.75 4.63 4.94 2hfvA6 ASP 31 HB2 0.00 0.13 0.10 -0.04 2.71 2.90 2hfvA6 ASP 31 HB3 0.01 -0.00 0.18 -0.04 2.70 2.85 2hfvA6 ALA 32 H 0.00 0.27 0.20 -0.55 8.40 8.33 2hfvA6 ALA 32 HA 0.00 0.13 0.29 -0.75 4.34 4.02 2hfvA6 ALA 32 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 2hfvA6 VAL 33 H 0.00 0.07 -0.14 -0.55 8.24 7.61 2hfvA6 VAL 33 HA -0.00 0.16 0.44 -0.75 4.13 3.97 2hfvA6 VAL 33 HB -0.00 -0.06 0.08 -0.04 2.12 2.10 2hfvA6 VAL 33 HG13 -0.00 0.04 -0.08 -0.04 0.97 0.88 2hfvA6 VAL 33 HG23 -0.00 0.02 0.05 -0.04 0.95 0.97 2hfvA6 LEU 34 H 0.00 0.07 -0.16 -0.55 8.37 7.73 2hfvA6 LEU 34 HA -0.00 0.12 0.45 -0.75 4.35 4.17 2hfvA6 LEU 34 HB2 0.00 0.02 0.10 -0.04 1.64 1.71 2hfvA6 LEU 34 HB3 0.01 0.05 0.07 -0.04 1.64 1.73 2hfvA6 LEU 34 HG 0.01 -0.01 -0.17 -0.04 1.64 1.43 2hfvA6 LEU 34 HD13 0.01 0.02 0.05 -0.04 0.93 0.96 2hfvA6 LEU 34 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.87 2hfvA6 LEU 35 H 0.00 0.37 -0.29 -0.55 8.37 7.90 2hfvA6 LEU 35 HA 0.01 0.03 0.33 -0.75 4.35 3.96 2hfvA6 LEU 35 HB2 0.01 0.03 0.08 -0.04 1.64 1.71 2hfvA6 LEU 35 HB3 0.01 0.00 -0.05 -0.04 1.64 1.56 2hfvA6 LEU 35 HG 0.01 0.08 -0.07 -0.04 1.64 1.61 2hfvA6 LEU 35 HD13 0.01 -0.00 -0.21 -0.04 0.93 0.68 2hfvA6 LEU 35 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 2hfvA6 SER 36 H -0.00 0.35 -0.46 -0.55 8.46 7.81 2hfvA6 SER 36 HA -0.00 0.05 0.56 -0.75 4.49 4.35 2hfvA6 SER 36 HB2 -0.00 0.11 0.20 -0.04 3.95 4.22 2hfvA6 SER 36 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.89 2hfvA6 ALA 37 H -0.00 0.53 -0.02 -0.55 8.40 8.35 2hfvA6 ALA 37 HA -0.01 0.06 0.36 -0.75 4.34 3.99 2hfvA6 ALA 37 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2hfvA6 VAL 38 H -0.00 0.65 -0.08 -0.55 8.24 8.26 2hfvA6 VAL 38 HA -0.01 0.06 0.43 -0.75 4.13 3.86 2hfvA6 VAL 38 HB 0.00 0.04 0.03 -0.04 2.12 2.15 2hfvA6 VAL 38 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.76 2hfvA6 VAL 38 HG23 0.01 0.02 -0.01 -0.04 0.95 0.92 2hfvA6 GLY 39 H -0.01 0.35 -0.39 -0.55 8.43 7.84 2hfvA6 GLY 39 HA2 -0.05 -0.03 0.34 -0.51 4.01 3.76 2hfvA6 GLY 39 HA3 -0.03 0.18 0.36 -0.51 4.01 4.01 2hfvA6 ALA 40 H -0.03 0.77 -0.14 -0.55 8.40 8.45 2hfvA6 ALA 40 HA -0.06 -0.02 0.30 -0.75 4.34 3.81 2hfvA6 ALA 40 HB3 -0.02 0.02 0.07 -0.04 1.41 1.45 2hfvA6 LEU 41 H -0.04 0.29 -0.63 -0.55 8.37 7.44 2hfvA6 LEU 41 HA -0.03 0.07 0.45 -0.75 4.35 4.09 2hfvA6 LEU 41 HB2 -0.03 0.16 0.15 -0.04 1.64 1.88 2hfvA6 LEU 41 HB3 -0.02 -0.06 -0.03 -0.04 1.64 1.49 2hfvA6 LEU 41 HG -0.02 0.39 0.12 -0.04 1.64 2.09 2hfvA6 LEU 41 HD13 -0.01 -0.04 -0.09 -0.04 0.93 0.76 2hfvA6 LEU 41 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 2hfvA6 LEU 42 H -0.07 0.45 -0.02 -0.55 8.37 8.18 2hfvA6 LEU 42 HA -0.04 0.03 0.41 -0.75 4.35 3.99 2hfvA6 LEU 42 HB2 -0.14 0.07 0.06 -0.04 1.64 1.59 2hfvA6 LEU 42 HB3 -0.02 0.01 -0.11 -0.04 1.64 1.49 2hfvA6 LEU 42 HG -0.02 0.13 0.02 -0.04 1.64 1.72 2hfvA6 LEU 42 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.78 2hfvA6 LEU 42 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 2hfvA6 ASP 43 H -0.26 0.73 -0.01 -0.55 8.40 8.32 2hfvA6 ASP 43 HA -0.68 0.08 0.38 -0.75 4.63 3.65 2hfvA6 ASP 43 HB2 -0.39 0.01 0.07 -0.04 2.71 2.36 2hfvA6 ASP 43 HB3 -0.15 -0.02 0.02 -0.04 2.70 2.51 2hfvA6 GLY 44 H -0.09 0.39 -0.28 -0.55 8.43 7.90 2hfvA6 GLY 44 HA2 -0.02 0.03 0.39 -0.51 4.01 3.90 2hfvA6 GLY 44 HA3 -0.03 0.13 0.33 -0.51 4.01 3.93 2hfvA6 ALA 45 H -0.04 0.28 -0.41 -0.55 8.40 7.68 2hfvA6 ALA 45 HA 0.00 0.11 0.59 -0.75 4.34 4.29 2hfvA6 ALA 45 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 2hfvA6 ASP 46 H -0.00 0.26 -0.68 -0.55 8.40 7.43 2hfvA6 ASP 46 HA 0.08 0.09 0.25 -0.75 4.63 4.29 2hfvA6 ASP 46 HB2 0.04 0.02 -0.16 -0.04 2.71 2.56 2hfvA6 ASP 46 HB3 0.04 0.17 0.05 -0.04 2.70 2.91 2hfvA6 ILE 47 H 0.04 0.28 -0.31 -0.55 8.25 7.70 2hfvA6 ILE 47 HA 0.07 0.02 0.50 -0.75 4.18 4.01 2hfvA6 ILE 47 HB 0.04 0.01 0.02 -0.04 1.89 1.93 2hfvA6 ILE 47 HG12 0.03 -0.01 -0.05 -0.04 1.49 1.42 2hfvA6 ILE 47 HG13 0.02 0.05 -0.14 -0.04 1.21 1.10 2hfvA6 ILE 47 HG23 0.05 -0.00 -0.05 -0.04 0.93 0.89 2hfvA6 ILE 47 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 2hfvA6 GLY 48 H 0.08 0.06 0.16 -0.55 8.43 8.18 2hfvA6 GLY 48 HA2 0.05 0.08 0.44 -0.51 4.01 4.08 2hfvA6 GLY 48 HA3 0.07 -0.07 0.37 -0.51 4.01 3.87 2hfvA6 HIS 49 H -0.19 0.20 0.14 -0.55 8.41 8.01 2hfvA6 HIS 49 HA 0.01 0.19 0.95 -0.75 4.63 5.02 2hfvA6 HIS 49 HB2 0.01 -0.05 -0.06 -0.04 3.26 3.12 2hfvA6 HIS 49 HB3 0.01 0.02 -0.24 -0.04 3.20 2.95 2hfvA6 HIS 49 HD2 0.01 -0.05 0.05 -0.04 6.97 6.93 2hfvA6 HIS 49 HE1 0.01 0.04 0.02 -0.04 7.75 7.78 2hfvA6 LEU 50 H 0.02 0.72 0.22 -0.55 8.37 8.78 2hfvA6 LEU 50 HA -0.05 0.11 0.76 -0.75 4.35 4.41 2hfvA6 LEU 50 HB2 -0.04 -0.03 0.04 -0.04 1.64 1.58 2hfvA6 LEU 50 HB3 -0.02 -0.02 0.26 -0.04 1.64 1.82 2hfvA6 LEU 50 HG -0.02 0.00 -0.11 -0.04 1.64 1.47 2hfvA6 LEU 50 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.83 2hfvA6 LEU 50 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.76 2hfvA6 VAL 51 H 0.00 0.37 0.15 -0.55 8.24 8.21 2hfvA6 VAL 51 HA 0.03 0.36 1.08 -0.75 4.13 4.83 2hfvA6 VAL 51 HB 0.05 -0.03 -0.07 -0.04 2.12 2.03 2hfvA6 VAL 51 HG13 0.09 -0.02 -0.19 -0.04 0.97 0.81 2hfvA6 VAL 51 HG23 0.11 0.04 0.11 -0.04 0.95 1.17 2hfvA6 LEU 52 H 0.01 0.62 0.29 -0.55 8.37 8.74 2hfvA6 LEU 52 HA 0.00 0.14 0.98 -0.75 4.35 4.72 2hfvA6 LEU 52 HB2 -0.00 0.08 0.07 -0.04 1.64 1.74 2hfvA6 LEU 52 HB3 -0.01 0.01 -0.10 -0.04 1.64 1.50 2hfvA6 LEU 52 HG -0.01 0.09 0.16 -0.04 1.64 1.85 2hfvA6 LEU 52 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 2hfvA6 LEU 52 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.76 2hfvA6 ASP 53 H 0.00 0.16 0.15 -0.55 8.40 8.16 2hfvA6 ASP 53 HA 0.00 0.24 0.82 -0.75 4.63 4.94 2hfvA6 ASP 53 HB2 0.00 -0.05 -0.03 -0.04 2.71 2.59 2hfvA6 ASP 53 HB3 0.01 0.01 -0.05 -0.04 2.70 2.63 2hfvA6 GLN 54 H 0.00 0.12 -0.10 -0.55 8.47 7.95 2hfvA6 GLN 54 HA -0.00 0.22 0.82 -0.75 4.36 4.65 2hfvA6 GLN 54 HB2 -0.00 0.06 -0.03 -0.04 2.15 2.14 2hfvA6 GLN 54 HB3 -0.00 0.04 0.32 -0.04 2.02 2.33 2hfvA6 GLN 54 HG2 -0.00 -0.05 -0.04 -0.04 2.40 2.27 2hfvA6 GLN 54 HG3 -0.00 -0.00 -0.03 -0.04 2.39 2.32 2hfvA6 GLN 54 HE21 -0.00 -0.02 0.03 -0.04 6.97 6.93 2hfvA6 GLN 54 HE22 -0.00 -0.04 0.05 -0.04 7.69 7.66 2hfvA6 ASN 55 H 0.00 0.29 -0.09 -0.55 8.53 8.18 2hfvA6 ASN 55 HA 0.00 0.20 0.81 -0.75 4.76 5.02 2hfvA6 ASN 55 HB2 0.00 0.00 -0.01 -0.04 2.88 2.84 2hfvA6 ASN 55 HB3 0.00 0.01 0.16 -0.04 2.79 2.93 2hfvA6 ASN 55 HD21 0.00 0.02 0.02 -0.04 7.03 7.02 2hfvA6 ASN 55 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 2hfvA6 MET 56 H -0.00 0.29 -0.21 -0.55 8.47 8.00 2hfvA6 MET 56 HA -0.00 0.19 0.94 -0.75 4.52 4.90 2hfvA6 MET 56 HB2 -0.00 -0.03 -0.14 -0.04 2.15 1.94 2hfvA6 MET 56 HB3 -0.00 0.04 0.12 -0.04 2.03 2.15 2hfvA6 MET 56 HG2 -0.00 0.04 -0.02 -0.04 2.63 2.60 2hfvA6 MET 56 HG3 -0.00 -0.00 0.00 -0.04 2.56 2.52 2hfvA6 MET 56 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 2hfvA6 SER 57 H -0.00 0.14 -0.15 -0.55 8.46 7.91 2hfvA6 SER 57 HA -0.00 -0.05 0.35 -0.75 4.49 4.04 2hfvA6 SER 57 HB2 -0.00 -0.04 -0.15 -0.04 3.95 3.72 2hfvA6 SER 57 HB3 -0.00 0.17 -0.05 -0.04 3.93 4.02 2hfvA6 ILE 58 H 0.00 0.04 0.08 -0.55 8.25 7.82 2hfvA6 ILE 58 HA 0.00 0.14 0.50 -0.75 4.18 4.07 2hfvA6 ILE 58 HB 0.00 -0.02 0.08 -0.04 1.89 1.91 2hfvA6 ILE 58 HG12 0.00 -0.02 -0.28 -0.04 1.49 1.15 2hfvA6 ILE 58 HG13 0.00 0.17 0.06 -0.04 1.21 1.40 2hfvA6 ILE 58 HG23 0.00 -0.02 0.07 -0.04 0.93 0.94 2hfvA6 ILE 58 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.78 2hfvA6 LEU 59 H 0.00 0.27 0.17 -0.55 8.37 8.26 2hfvA6 LEU 59 HA 0.00 0.10 0.96 -0.75 4.35 4.65 2hfvA6 LEU 59 HB2 -0.00 0.12 -0.05 -0.04 1.64 1.67 2hfvA6 LEU 59 HB3 -0.00 -0.02 0.15 -0.04 1.64 1.73 2hfvA6 LEU 59 HG -0.00 -0.01 0.02 -0.04 1.64 1.61 2hfvA6 LEU 59 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2hfvA6 LEU 59 HD23 -0.00 -0.01 -0.19 -0.04 0.89 0.64 2hfvA6 GLU 60 H 0.00 0.13 0.05 -0.55 8.60 8.23 2hfvA6 GLU 60 HA 0.00 0.04 0.26 -0.75 4.29 3.83 2hfvA6 GLU 60 HB2 0.00 -0.13 0.18 -0.04 2.09 2.10 2hfvA6 GLU 60 HB3 0.00 0.02 0.03 -0.04 1.99 2.00 2hfvA6 GLU 60 HG2 0.00 0.00 -0.63 -0.04 2.34 1.68 2hfvA6 GLU 60 HG3 0.00 0.07 -0.16 -0.04 2.34 2.21 2hfvA6 GLY 61 H 0.00 0.10 0.10 -0.55 8.43 8.09 2hfvA6 GLY 61 HA2 0.00 0.09 0.53 -0.51 4.01 4.11 2hfvA6 GLY 61 HA3 0.00 -0.00 0.41 -0.51 4.01 3.91 2hfvA6 SER 62 H 0.00 0.69 0.05 -0.55 8.46 8.66 2hfvA6 SER 62 HA 0.00 0.03 0.75 -0.75 4.49 4.51 2hfvA6 SER 62 HB2 0.00 0.01 -0.18 -0.04 3.95 3.74 2hfvA6 SER 62 HB3 0.00 0.17 0.09 -0.04 3.93 4.15 2hfvA6 LEU 63 H 0.00 0.09 0.15 -0.55 8.37 8.06 2hfvA6 LEU 63 HA 0.00 0.19 0.82 -0.75 4.35 4.61 2hfvA6 LEU 63 HB2 0.00 0.03 0.09 -0.04 1.64 1.71 2hfvA6 LEU 63 HB3 0.00 0.01 -0.02 -0.04 1.64 1.59 2hfvA6 LEU 63 HG 0.00 0.03 -0.08 -0.04 1.64 1.56 2hfvA6 LEU 63 HD13 0.00 -0.03 -0.13 -0.04 0.93 0.73 2hfvA6 LEU 63 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 2hfvA6 GLY 64 H 0.00 -0.08 0.11 -0.55 8.43 7.92 2hfvA6 GLY 64 HA2 0.00 0.02 0.32 -0.51 4.01 3.83 2hfvA6 GLY 64 HA3 -0.00 0.12 0.54 -0.51 4.01 4.16 2hfvA6 VAL 65 H -0.00 0.25 0.19 -0.55 8.24 8.12 2hfvA6 VAL 65 HA 0.00 0.11 0.78 -0.75 4.13 4.26 2hfvA6 VAL 65 HB -0.00 0.01 0.09 -0.04 2.12 2.18 2hfvA6 VAL 65 HG13 0.00 -0.00 -0.14 -0.04 0.97 0.78 2hfvA6 VAL 65 HG23 0.00 -0.00 -0.18 -0.04 0.95 0.73 2hfvA6 ILE 66 H 0.00 0.14 0.01 -0.55 8.25 7.85 2hfvA6 ILE 66 HA 0.00 0.29 1.02 -0.75 4.18 4.74 2hfvA6 ILE 66 HB 0.00 -0.03 0.22 -0.04 1.89 2.04 2hfvA6 ILE 66 HG12 0.00 -0.06 -0.01 -0.04 1.49 1.38 2hfvA6 ILE 66 HG13 0.00 0.28 -0.06 -0.04 1.21 1.39 2hfvA6 ILE 66 HG23 0.00 -0.05 -0.07 -0.04 0.93 0.77 2hfvA6 ILE 66 HD13 0.00 -0.03 -0.13 -0.04 0.88 0.68 2hfvA6 PRO 67 HA 0.00 0.15 0.53 -0.51 4.44 4.62 2hfvA6 PRO 67 HB2 0.00 0.04 -0.07 -0.04 2.28 2.21 2hfvA6 PRO 67 HB3 0.00 -0.02 -0.13 -0.04 2.02 1.83 2hfvA6 PRO 67 HG2 -0.00 0.05 0.04 -0.04 2.03 2.07 2hfvA6 PRO 67 HG3 -0.00 0.02 -0.09 -0.04 2.03 1.91 2hfvA6 PRO 67 HD2 -0.00 0.06 0.14 -0.04 3.68 3.83 2hfvA6 PRO 67 HD3 0.00 0.44 -0.42 -0.04 3.65 3.63 2hfvA6 ARG 68 H 0.00 0.48 0.26 -0.55 8.46 8.65 2hfvA6 ARG 68 HA 0.00 0.27 0.85 -0.75 4.34 4.71 2hfvA6 ARG 68 HB2 0.01 -0.08 -0.00 -0.04 1.90 1.79 2hfvA6 ARG 68 HB3 0.01 -0.03 0.09 -0.04 1.80 1.83 2hfvA6 ARG 68 HG2 0.01 -0.00 -0.39 -0.04 1.67 1.25 2hfvA6 ARG 68 HG3 0.01 0.03 -0.54 -0.04 1.67 1.13 2hfvA6 ARG 68 HD2 0.01 -0.05 -0.14 -0.04 3.22 3.01 2hfvA6 ARG 68 HD3 0.02 0.01 -0.21 -0.04 3.22 3.00 2hfvA6 ARG 69 H 0.00 0.77 0.45 -0.55 8.46 9.13 2hfvA6 ARG 69 HA 0.00 0.25 1.09 -0.75 4.34 4.93 2hfvA6 ARG 69 HB2 -0.01 -0.03 0.14 -0.04 1.90 1.97 2hfvA6 ARG 69 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.76 2hfvA6 ARG 69 HG2 -0.00 -0.04 -0.15 -0.04 1.67 1.43 2hfvA6 ARG 69 HG3 -0.00 0.19 0.01 -0.04 1.67 1.83 2hfvA6 ARG 69 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2hfvA6 ARG 69 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.09 2hfvA6 VAL 70 H 0.00 0.65 0.37 -0.55 8.24 8.72 2hfvA6 VAL 70 HA 0.02 0.32 1.02 -0.75 4.13 4.73 2hfvA6 VAL 70 HB 0.01 -0.13 0.16 -0.04 2.12 2.13 2hfvA6 VAL 70 HG13 0.04 -0.00 -0.21 -0.04 0.97 0.75 2hfvA6 VAL 70 HG23 0.02 0.02 -0.19 -0.04 0.95 0.75 2hfvA6 LEU 71 H 0.01 0.71 0.31 -0.55 8.37 8.85 2hfvA6 LEU 71 HA -0.01 0.14 1.12 -0.75 4.35 4.84 2hfvA6 LEU 71 HB2 -0.03 -0.01 0.10 -0.04 1.64 1.67 2hfvA6 LEU 71 HB3 -0.04 0.04 0.00 -0.04 1.64 1.60 2hfvA6 LEU 71 HG -0.03 -0.07 -0.02 -0.04 1.64 1.48 2hfvA6 LEU 71 HD13 -0.02 -0.05 -0.33 -0.04 0.93 0.50 2hfvA6 LEU 71 HD23 -0.06 -0.00 -0.23 -0.04 0.89 0.56 2hfvA6 VAL 72 H -0.00 0.29 0.24 -0.55 8.24 8.22 2hfvA6 VAL 72 HA 0.03 0.25 0.86 -0.75 4.13 4.52 2hfvA6 VAL 72 HB 0.06 -0.03 0.13 -0.04 2.12 2.24 2hfvA6 VAL 72 HG13 0.05 0.04 -0.18 -0.04 0.97 0.84 2hfvA6 VAL 72 HG23 0.02 -0.00 -0.19 -0.04 0.95 0.74 2hfvA6 HIS 73 H 0.11 0.23 0.17 -0.55 8.41 8.37 2hfvA6 HIS 73 HA -0.05 0.14 0.56 -0.75 4.63 4.53 2hfvA6 HIS 73 HB2 -0.04 0.10 0.16 -0.04 3.26 3.44 2hfvA6 HIS 73 HB3 -0.03 -0.14 0.11 -0.04 3.20 3.10 2hfvA6 HIS 73 HD2 -0.12 -0.23 0.01 -0.04 6.97 6.59 2hfvA6 HIS 73 HE1 -0.87 0.02 0.05 -0.04 7.75 6.91 2hfvA6 GLU 74 H 0.13 0.22 0.24 -0.55 8.60 8.65 2hfvA6 GLU 74 HA 0.05 0.08 0.32 -0.75 4.29 3.98 2hfvA6 GLU 74 HB2 0.08 0.09 0.31 -0.04 2.09 2.53 2hfvA6 GLU 74 HB3 0.04 0.06 0.14 -0.04 1.99 2.20 2hfvA6 GLU 74 HG2 0.04 0.08 0.02 -0.04 2.34 2.44 2hfvA6 GLU 74 HG3 0.03 -0.09 0.12 -0.04 2.34 2.35 2hfvA6 ASP 75 H 0.14 0.05 -0.35 -0.55 8.40 7.70 2hfvA6 ASP 75 HA -0.03 0.21 0.82 -0.75 4.63 4.87 2hfvA6 ASP 75 HB2 -0.04 0.05 0.07 -0.04 2.71 2.75 2hfvA6 ASP 75 HB3 -0.01 -0.00 0.05 -0.04 2.70 2.70 2hfvA6 ASP 76 H 0.03 0.18 -0.19 -0.55 8.40 7.88 2hfvA6 ASP 76 HA -0.01 0.20 0.83 -0.75 4.63 4.90 2hfvA6 ASP 76 HB2 0.04 0.01 0.13 -0.04 2.71 2.86 2hfvA6 ASP 76 HB3 0.02 -0.01 0.17 -0.04 2.70 2.84 2hfvA6 LEU 77 H 0.01 0.11 -0.58 -0.55 8.37 7.38 2hfvA6 LEU 77 HA 0.02 0.08 0.29 -0.75 4.35 3.98 2hfvA6 LEU 77 HB2 0.02 0.07 0.16 -0.04 1.64 1.85 2hfvA6 LEU 77 HB3 0.00 0.03 0.02 -0.04 1.64 1.65 2hfvA6 LEU 77 HG 0.01 0.03 -0.01 -0.04 1.64 1.63 2hfvA6 LEU 77 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 2hfvA6 LEU 77 HD23 0.02 -0.03 -0.19 -0.04 0.89 0.64 2hfvA6 ALA 78 H -0.01 0.23 -0.15 -0.55 8.40 7.92 2hfvA6 ALA 78 HA -0.01 0.07 0.36 -0.75 4.34 4.01 2hfvA6 ALA 78 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 2hfvA6 GLY 79 H -0.01 0.06 -0.60 -0.55 8.43 7.33 2hfvA6 GLY 79 HA2 -0.01 0.07 0.39 -0.51 4.01 3.96 2hfvA6 GLY 79 HA3 -0.00 0.09 0.26 -0.51 4.01 3.85 2hfvA6 ALA 80 H 0.01 0.67 -0.04 -0.55 8.40 8.49 2hfvA6 ALA 80 HA 0.01 0.05 0.41 -0.75 4.34 4.04 2hfvA6 ALA 80 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2hfvA6 ARG 81 H 0.00 0.70 -0.11 -0.55 8.46 8.50 2hfvA6 ARG 81 HA 0.00 -0.01 0.37 -0.75 4.34 3.95 2hfvA6 ARG 81 HB2 -0.00 0.06 0.11 -0.04 1.90 2.02 2hfvA6 ARG 81 HB3 -0.00 -0.01 -0.02 -0.04 1.80 1.72 2hfvA6 ARG 81 HG2 0.00 -0.04 -0.03 -0.04 1.67 1.56 2hfvA6 ARG 81 HG3 0.00 0.26 0.00 -0.04 1.67 1.89 2hfvA6 ARG 81 HD2 -0.00 -0.05 -0.15 -0.04 3.22 2.98 2hfvA6 ARG 81 HD3 -0.00 -0.04 -0.14 -0.04 3.22 2.99 2hfvA6 ARG 82 H -0.00 0.64 -0.19 -0.55 8.46 8.36 2hfvA6 ARG 82 HA -0.00 0.01 0.41 -0.75 4.34 4.00 2hfvA6 ARG 82 HB2 -0.00 0.04 0.13 -0.04 1.90 2.03 2hfvA6 ARG 82 HB3 -0.00 0.13 0.18 -0.04 1.80 2.06 2hfvA6 ARG 82 HG2 -0.00 -0.01 -0.02 -0.04 1.67 1.60 2hfvA6 ARG 82 HG3 -0.00 -0.01 -0.18 -0.04 1.67 1.44 2hfvA6 ARG 82 HD2 -0.00 -0.04 0.07 -0.04 3.22 3.21 2hfvA6 ARG 82 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 2hfvA6 LEU 83 H 0.00 0.57 -0.19 -0.55 8.37 8.20 2hfvA6 LEU 83 HA -0.00 0.04 0.36 -0.75 4.35 3.99 2hfvA6 LEU 83 HB2 0.00 0.08 0.11 -0.04 1.64 1.79 2hfvA6 LEU 83 HB3 0.00 0.06 0.17 -0.04 1.64 1.83 2hfvA6 LEU 83 HG -0.00 -0.04 -0.19 -0.04 1.64 1.36 2hfvA6 LEU 83 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 2hfvA6 LEU 83 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 2hfvA6 LEU 84 H 0.00 0.77 -0.07 -0.55 8.37 8.53 2hfvA6 LEU 84 HA 0.00 0.03 0.36 -0.75 4.35 3.99 2hfvA6 LEU 84 HB2 0.01 0.12 0.08 -0.04 1.64 1.80 2hfvA6 LEU 84 HB3 0.01 -0.14 -0.15 -0.04 1.64 1.33 2hfvA6 LEU 84 HG 0.00 0.26 0.03 -0.04 1.64 1.89 2hfvA6 LEU 84 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.73 2hfvA6 LEU 84 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.78 2hfvA6 THR 85 H 0.01 0.63 -0.22 -0.55 8.28 8.15 2hfvA6 THR 85 HA 0.01 -0.05 0.57 -0.75 4.39 4.17 2hfvA6 THR 85 HB 0.00 0.09 0.15 -0.04 4.32 4.53 2hfvA6 THR 85 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 2hfvA6 ASP 86 H 0.00 0.66 -0.06 -0.55 8.40 8.45 2hfvA6 ASP 86 HA 0.00 0.02 0.38 -0.75 4.63 4.28 2hfvA6 ASP 86 HB2 0.00 0.03 0.12 -0.04 2.71 2.82 2hfvA6 ASP 86 HB3 0.00 0.05 0.13 -0.04 2.70 2.84 2hfvA6 ALA 87 H 0.00 0.43 -0.24 -0.55 8.40 8.05 2hfvA6 ALA 87 HA -0.00 0.07 0.55 -0.75 4.34 4.21 2hfvA6 ALA 87 HB3 -0.00 -0.03 0.05 -0.04 1.41 1.39 2hfvA6 GLY 88 H 0.01 0.24 -0.27 -0.55 8.43 7.86 2hfvA6 GLY 88 HA2 0.01 0.07 0.31 -0.51 4.01 3.89 2hfvA6 GLY 88 HA3 -0.00 0.16 0.79 -0.51 4.01 4.46 2hfvA6 LEU 89 H 0.01 0.64 0.23 -0.55 8.37 8.70 2hfvA6 LEU 89 HA 0.01 0.20 0.79 -0.75 4.35 4.60 2hfvA6 LEU 89 HB2 0.01 0.02 0.01 -0.04 1.64 1.64 2hfvA6 LEU 89 HB3 0.01 -0.10 0.07 -0.04 1.64 1.59 2hfvA6 LEU 89 HG 0.00 0.06 -0.40 -0.04 1.64 1.25 2hfvA6 LEU 89 HD13 -0.00 -0.01 -0.21 -0.04 0.93 0.67 2hfvA6 LEU 89 HD23 -0.00 0.03 -0.12 -0.04 0.89 0.76 2hfvA6 ALA 90 H 0.03 0.24 -0.10 -0.55 8.40 8.02 2hfvA6 ALA 90 HA 0.03 -0.01 0.52 -0.75 4.34 4.13 2hfvA6 ALA 90 HB3 0.02 0.01 -0.04 -0.04 1.41 1.37 2hfvA6 HIS 91 H 0.08 0.09 0.23 -0.55 8.41 8.27 2hfvA6 HIS 91 HA -0.00 0.18 0.55 -0.75 4.63 4.60 2hfvA6 HIS 91 HB2 -0.00 0.13 -0.35 -0.04 3.26 2.99 2hfvA6 HIS 91 HB3 -0.00 -0.05 -0.06 -0.04 3.20 3.04 2hfvA6 HIS 91 HD2 -0.00 0.05 0.03 -0.04 6.97 7.00 2hfvA6 HIS 91 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.65 2hfvA6 GLU 92 H 0.10 0.18 0.17 -0.55 8.60 8.51 2hfvA6 GLU 92 HA 0.00 0.20 0.54 -0.75 4.29 4.27 2hfvA6 GLU 92 HB2 0.04 -0.02 0.07 -0.04 2.09 2.13 2hfvA6 GLU 92 HB3 0.03 0.08 0.21 -0.04 1.99 2.26 2hfvA6 GLU 92 HG2 0.11 0.01 0.05 -0.04 2.34 2.47 2hfvA6 GLU 92 HG3 0.06 -0.05 0.04 -0.04 2.34 2.34 2hfvA6 LEU 93 H -0.01 -0.04 -0.69 -0.55 8.37 7.08 2hfvA6 LEU 93 HA -0.01 0.25 0.62 -0.75 4.35 4.47 2hfvA6 LEU 93 HB2 -0.01 -0.03 0.03 -0.04 1.64 1.59 2hfvA6 LEU 93 HB3 -0.01 0.07 -0.04 -0.04 1.64 1.62 2hfvA6 LEU 93 HG 0.00 0.01 -0.24 -0.04 1.64 1.37 2hfvA6 LEU 93 HD13 0.02 -0.06 -0.03 -0.04 0.93 0.82 2hfvA6 LEU 93 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 2hfvA6 ARG 94 H -0.02 0.30 0.33 -0.55 8.46 8.52 2hfvA6 ARG 94 HA -0.03 0.10 0.75 -0.75 4.34 4.41 2hfvA6 ARG 94 HB2 -0.02 0.03 0.06 -0.04 1.90 1.92 2hfvA6 ARG 94 HB3 -0.02 -0.03 0.16 -0.04 1.80 1.87 2hfvA6 ARG 94 HG2 -0.02 -0.05 -0.02 -0.04 1.67 1.55 2hfvA6 ARG 94 HG3 -0.02 0.04 -0.12 -0.04 1.67 1.52 2hfvA6 ARG 94 HD2 -0.04 0.05 0.04 -0.04 3.22 3.24 2hfvA6 ARG 94 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.09 2hfvA6 SER 95 H -0.02 0.21 0.18 -0.55 8.46 8.28 2hfvA6 SER 95 HA -0.01 0.23 0.91 -0.75 4.49 4.86 2hfvA6 SER 95 HB2 -0.01 -0.05 0.01 -0.04 3.95 3.86 2hfvA6 SER 95 HB3 -0.01 0.07 -0.11 -0.04 3.93 3.83 2hfvA6 ASP 96 H -0.01 0.15 0.10 -0.55 8.40 8.09 2hfvA6 ASP 96 HA -0.01 0.15 0.73 -0.75 4.63 4.75 2hfvA6 ASP 96 HB2 -0.01 0.01 0.10 -0.04 2.71 2.77 2hfvA6 ASP 96 HB3 -0.00 -0.02 0.20 -0.04 2.70 2.84 2hfvA6 ASP 97 H -0.01 0.30 0.08 -0.55 8.40 8.23 2hfvA6 ASP 97 HA -0.01 0.21 0.64 -0.75 4.63 4.73 2hfvA6 ASP 97 HB2 -0.01 0.03 -0.05 -0.04 2.71 2.63 2hfvA6 ASP 97 HB3 -0.01 0.03 0.08 -0.04 2.70 2.76