============================================================================= 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 18.593 -9.124 -27.963 -99.200 -91.000 HIS 6 0.900 18.521 -0.925 -28.943 -99.200 -91.000 HIS 7 0.900 13.099 -2.605 -32.445 -99.200 -91.000 HIS 8 0.900 10.561 2.134 -25.118 -99.200 -91.000 HIS 9 0.900 7.355 3.964 -32.433 -99.200 -91.000 HIS 10 0.900 0.865 1.978 -27.146 -99.200 -91.000 TYR 18 0.840 -4.238 11.456 -19.748 -99.200 -91.000 PHE 19 1.000 -3.833 18.874 -16.641 -99.200 -91.000 HIS 22 0.900 1.320 11.493 -13.122 -99.200 -91.000 HIS 49 0.900 -6.109 6.282 2.126 -99.200 -91.000 HIS 73 0.900 -0.649 16.205 -1.384 -99.200 -91.000 HIS 91 0.900 9.878 -4.669 7.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hfvA16 MET 1 HA 0.00 -0.03 0.20 -0.75 4.52 3.94 2hfvA16 MET 1 HB2 0.01 -0.02 0.05 -0.04 2.15 2.15 2hfvA16 MET 1 HB3 0.01 -0.00 0.03 -0.04 2.03 2.02 2hfvA16 MET 1 HG2 0.00 0.01 -0.20 -0.04 2.63 2.41 2hfvA16 MET 1 HG3 0.00 -0.02 0.03 -0.04 2.56 2.53 2hfvA16 MET 1 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 2hfvA16 GLY 2 H 0.01 0.22 -0.00 -0.55 8.43 8.12 2hfvA16 GLY 2 HA2 0.00 -0.04 0.35 -0.51 4.01 3.81 2hfvA16 GLY 2 HA3 -0.00 0.09 0.45 -0.51 4.01 4.04 2hfvA16 SER 3 H 0.01 0.17 -0.04 -0.55 8.46 8.05 2hfvA16 SER 3 HA -0.04 0.11 0.44 -0.75 4.49 4.25 2hfvA16 SER 3 HB2 0.14 0.00 0.09 -0.04 3.95 4.14 2hfvA16 SER 3 HB3 0.05 0.12 0.05 -0.04 3.93 4.12 2hfvA16 SER 4 H -0.14 0.18 0.02 -0.55 8.46 7.97 2hfvA16 SER 4 HA 0.02 0.11 0.61 -0.75 4.49 4.47 2hfvA16 SER 4 HB2 0.13 0.03 -0.01 -0.04 3.95 4.06 2hfvA16 SER 4 HB3 0.02 0.00 0.04 -0.04 3.93 3.96 2hfvA16 HIS 5 H 0.14 0.27 0.16 -0.55 8.41 8.43 2hfvA16 HIS 5 HA 0.01 0.11 0.67 -0.75 4.63 4.67 2hfvA16 HIS 5 HB2 0.05 0.02 0.12 -0.04 3.26 3.40 2hfvA16 HIS 5 HB3 0.04 -0.01 0.01 -0.04 3.20 3.19 2hfvA16 HIS 5 HD2 0.03 0.08 -0.22 -0.04 6.97 6.82 2hfvA16 HIS 5 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 2hfvA16 HIS 6 H -0.10 0.23 -0.04 -0.55 8.41 7.95 2hfvA16 HIS 6 HA 0.10 0.10 0.68 -0.75 4.63 4.76 2hfvA16 HIS 6 HB2 0.04 0.00 0.02 -0.04 3.26 3.28 2hfvA16 HIS 6 HB3 0.04 0.10 -0.12 -0.04 3.20 3.17 2hfvA16 HIS 6 HD2 -0.08 0.00 0.01 -0.04 6.97 6.86 2hfvA16 HIS 6 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.65 2hfvA16 HIS 7 H 0.21 0.23 -0.03 -0.55 8.41 8.27 2hfvA16 HIS 7 HA 0.12 0.12 0.53 -0.75 4.63 4.64 2hfvA16 HIS 7 HB2 0.04 -0.05 -0.02 -0.04 3.26 3.19 2hfvA16 HIS 7 HB3 0.06 0.00 0.04 -0.04 3.20 3.25 2hfvA16 HIS 7 HD2 -0.09 -0.10 -0.13 -0.04 6.97 6.60 2hfvA16 HIS 7 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 2hfvA16 HIS 8 H 0.19 0.26 0.01 -0.55 8.41 8.32 2hfvA16 HIS 8 HA 0.13 0.13 0.54 -0.75 4.63 4.67 2hfvA16 HIS 8 HB2 0.07 0.01 0.06 -0.04 3.26 3.37 2hfvA16 HIS 8 HB3 0.07 0.04 -0.08 -0.04 3.20 3.18 2hfvA16 HIS 8 HD2 0.05 -0.04 0.00 -0.04 6.97 6.93 2hfvA16 HIS 8 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 2hfvA16 HIS 9 H 0.18 0.24 -0.05 -0.55 8.41 8.23 2hfvA16 HIS 9 HA -0.11 0.14 0.76 -0.75 4.63 4.66 2hfvA16 HIS 9 HB2 -0.02 0.05 -0.18 -0.04 3.26 3.07 2hfvA16 HIS 9 HB3 0.03 0.02 0.12 -0.04 3.20 3.32 2hfvA16 HIS 9 HD2 -0.04 -0.06 -0.30 -0.04 6.97 6.53 2hfvA16 HIS 9 HE1 -0.02 0.02 0.01 -0.04 7.75 7.72 2hfvA16 HIS 10 H 0.03 0.21 -0.08 -0.55 8.41 8.03 2hfvA16 HIS 10 HA 0.11 0.23 0.68 -0.75 4.63 4.89 2hfvA16 HIS 10 HB2 0.06 -0.00 -0.08 -0.04 3.26 3.20 2hfvA16 HIS 10 HB3 0.04 0.01 0.15 -0.04 3.20 3.35 2hfvA16 HIS 10 HD2 0.04 0.02 0.01 -0.04 6.97 7.00 2hfvA16 HIS 10 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.68 2hfvA16 SER 11 H -0.04 0.14 -0.18 -0.55 8.46 7.83 2hfvA16 SER 11 HA -0.03 0.09 0.51 -0.75 4.49 4.31 2hfvA16 SER 11 HB2 -0.07 0.00 0.18 -0.04 3.95 4.02 2hfvA16 SER 11 HB3 -0.09 0.08 0.08 -0.04 3.93 3.96 2hfvA16 SER 12 H 0.07 0.30 0.33 -0.55 8.46 8.61 2hfvA16 SER 12 HA -0.00 0.20 0.82 -0.75 4.49 4.75 2hfvA16 SER 12 HB2 0.06 -0.16 0.11 -0.04 3.95 3.92 2hfvA16 SER 12 HB3 -0.07 0.02 -0.11 -0.04 3.93 3.73 2hfvA16 GLY 13 H 0.04 0.05 0.04 -0.55 8.43 8.02 2hfvA16 GLY 13 HA2 0.07 -0.06 0.34 -0.51 4.01 3.84 2hfvA16 GLY 13 HA3 0.05 0.26 0.87 -0.51 4.01 4.68 2hfvA16 ARG 14 H 0.04 0.05 0.10 -0.55 8.46 8.09 2hfvA16 ARG 14 HA 0.01 0.17 0.65 -0.75 4.34 4.42 2hfvA16 ARG 14 HB2 0.02 -0.02 0.13 -0.04 1.90 1.98 2hfvA16 ARG 14 HB3 0.02 -0.06 0.18 -0.04 1.80 1.91 2hfvA16 ARG 14 HG2 0.01 0.04 -0.08 -0.04 1.67 1.60 2hfvA16 ARG 14 HG3 0.01 0.00 0.03 -0.04 1.67 1.67 2hfvA16 ARG 14 HD2 0.01 0.00 -0.00 -0.04 3.22 3.18 2hfvA16 ARG 14 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 2hfvA16 GLU 15 H 0.02 0.07 -0.03 -0.55 8.60 8.12 2hfvA16 GLU 15 HA -0.02 0.08 0.49 -0.75 4.29 4.09 2hfvA16 GLU 15 HB2 -0.00 0.23 -0.17 -0.04 2.09 2.10 2hfvA16 GLU 15 HB3 0.01 -0.05 -0.04 -0.04 1.99 1.87 2hfvA16 GLU 15 HG2 -0.00 -0.04 -0.21 -0.04 2.34 2.05 2hfvA16 GLU 15 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.26 2hfvA16 ASN 16 H -0.07 0.28 -0.00 -0.55 8.53 8.19 2hfvA16 ASN 16 HA 0.01 0.08 0.51 -0.75 4.76 4.61 2hfvA16 ASN 16 HB2 0.11 0.06 -0.22 -0.04 2.88 2.79 2hfvA16 ASN 16 HB3 0.32 -0.01 0.00 -0.04 2.79 3.06 2hfvA16 ASN 16 HD21 0.09 -0.03 -0.02 -0.04 7.03 7.02 2hfvA16 ASN 16 HD22 0.07 0.02 -0.03 -0.04 7.74 7.75 2hfvA16 LEU 17 H -0.06 0.19 0.06 -0.55 8.37 8.01 2hfvA16 LEU 17 HA -0.58 0.17 0.77 -0.75 4.35 3.95 2hfvA16 LEU 17 HB2 -0.07 0.01 0.20 -0.04 1.64 1.73 2hfvA16 LEU 17 HB3 -0.36 0.01 0.03 -0.04 1.64 1.27 2hfvA16 LEU 17 HG -0.07 -0.05 -0.07 -0.04 1.64 1.41 2hfvA16 LEU 17 HD13 0.11 0.01 -0.01 -0.04 0.93 1.00 2hfvA16 LEU 17 HD23 -0.12 0.03 -0.10 -0.04 0.89 0.66 2hfvA16 TYR 18 H -0.99 0.33 0.05 -0.55 8.29 7.13 2hfvA16 TYR 18 HA -0.15 0.13 0.87 -0.75 4.56 4.66 2hfvA16 TYR 18 HB2 -0.04 0.06 0.01 -0.04 3.06 3.06 2hfvA16 TYR 18 HB3 -0.07 0.01 -0.05 -0.04 2.98 2.84 2hfvA16 TYR 18 HD2 -0.04 -0.02 -0.11 -0.04 7.15 6.94 2hfvA16 TYR 18 HE2 -0.02 -0.04 -0.00 -0.04 6.85 6.74 2hfvA16 PHE 19 H -0.05 0.15 -0.08 -0.55 8.34 7.80 2hfvA16 PHE 19 HA -0.02 0.20 0.77 -0.75 4.62 4.82 2hfvA16 PHE 19 HB2 -0.01 -0.15 0.19 -0.04 3.15 3.14 2hfvA16 PHE 19 HB3 -0.04 0.05 0.02 -0.04 3.06 3.05 2hfvA16 PHE 19 HD2 -0.03 0.03 -0.03 -0.04 7.28 7.21 2hfvA16 PHE 19 HE2 -0.04 0.03 -0.04 -0.04 7.38 7.29 2hfvA16 PHE 19 HZ -0.04 0.02 -0.04 -0.04 7.32 7.22 2hfvA16 GLN 20 H 0.24 0.10 0.06 -0.55 8.47 8.33 2hfvA16 GLN 20 HA 0.09 0.01 0.39 -0.75 4.36 4.10 2hfvA16 GLN 20 HB2 0.10 0.23 -0.01 -0.04 2.15 2.43 2hfvA16 GLN 20 HB3 0.07 0.03 -0.01 -0.04 2.02 2.07 2hfvA16 GLN 20 HG2 0.09 0.01 -0.02 -0.04 2.40 2.44 2hfvA16 GLN 20 HG3 0.12 -0.22 -0.33 -0.04 2.39 1.93 2hfvA16 GLN 20 HE21 0.10 -0.08 -0.04 -0.04 6.97 6.91 2hfvA16 GLN 20 HE22 0.06 0.03 -0.05 -0.04 7.69 7.69 2hfvA16 GLY 21 H 0.04 0.79 0.46 -0.55 8.43 9.18 2hfvA16 GLY 21 HA2 -0.09 -0.07 0.30 -0.51 4.01 3.63 2hfvA16 GLY 21 HA3 0.02 0.11 0.57 -0.51 4.01 4.20 2hfvA16 HIS 22 H -0.03 -0.03 0.19 -0.55 8.41 7.99 2hfvA16 HIS 22 HA 0.04 0.27 1.01 -0.75 4.63 5.19 2hfvA16 HIS 22 HB2 0.02 -0.08 0.11 -0.04 3.26 3.27 2hfvA16 HIS 22 HB3 0.03 0.07 0.09 -0.04 3.20 3.35 2hfvA16 HIS 22 HD2 0.07 0.16 -0.11 -0.04 6.97 7.05 2hfvA16 HIS 22 HE1 0.05 -0.01 0.01 -0.04 7.75 7.75 2hfvA16 LEU 23 H 0.06 -0.20 0.13 -0.55 8.37 7.82 2hfvA16 LEU 23 HA 0.03 -0.01 0.40 -0.75 4.35 4.02 2hfvA16 LEU 23 HB2 0.07 0.26 -0.20 -0.04 1.64 1.73 2hfvA16 LEU 23 HB3 0.06 -0.08 -0.16 -0.04 1.64 1.41 2hfvA16 LEU 23 HG 0.06 -0.03 -0.24 -0.04 1.64 1.39 2hfvA16 LEU 23 HD13 0.07 -0.02 -0.39 -0.04 0.93 0.55 2hfvA16 LEU 23 HD23 0.07 0.02 -0.37 -0.04 0.89 0.57 2hfvA16 ARG 24 H 0.03 0.41 0.17 -0.55 8.46 8.52 2hfvA16 ARG 24 HA 0.03 0.25 1.02 -0.75 4.34 4.88 2hfvA16 ARG 24 HB2 0.01 -0.05 0.03 -0.04 1.90 1.85 2hfvA16 ARG 24 HB3 0.01 0.11 0.00 -0.04 1.80 1.88 2hfvA16 ARG 24 HG2 0.00 -0.14 -0.15 -0.04 1.67 1.34 2hfvA16 ARG 24 HG3 0.00 -0.04 -0.02 -0.04 1.67 1.57 2hfvA16 ARG 24 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 2hfvA16 ARG 24 HD3 0.03 0.21 -0.09 -0.04 3.22 3.33 2hfvA16 GLU 25 H 0.02 0.17 0.13 -0.55 8.60 8.36 2hfvA16 GLU 25 HA 0.02 0.05 0.36 -0.75 4.29 3.97 2hfvA16 GLU 25 HB2 0.01 0.03 0.04 -0.04 2.09 2.13 2hfvA16 GLU 25 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 2hfvA16 GLU 25 HG2 0.00 0.02 -0.35 -0.04 2.34 1.97 2hfvA16 GLU 25 HG3 0.01 -0.02 -0.15 -0.04 2.34 2.14 2hfvA16 LEU 26 H 0.02 0.66 0.43 -0.55 8.37 8.92 2hfvA16 LEU 26 HA 0.01 0.17 0.87 -0.75 4.35 4.65 2hfvA16 LEU 26 HB2 0.03 -0.01 0.05 -0.04 1.64 1.66 2hfvA16 LEU 26 HB3 0.03 0.03 0.21 -0.04 1.64 1.86 2hfvA16 LEU 26 HG 0.02 -0.04 -0.18 -0.04 1.64 1.40 2hfvA16 LEU 26 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 2hfvA16 LEU 26 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.74 2hfvA16 LEU 27 H 0.01 0.30 0.34 -0.55 8.37 8.49 2hfvA16 LEU 27 HA 0.00 0.28 0.73 -0.75 4.35 4.60 2hfvA16 LEU 27 HB2 0.01 0.03 -0.16 -0.04 1.64 1.47 2hfvA16 LEU 27 HB3 0.01 -0.00 -0.35 -0.04 1.64 1.25 2hfvA16 LEU 27 HG 0.01 -0.04 -0.04 -0.04 1.64 1.53 2hfvA16 LEU 27 HD13 0.01 0.00 -0.34 -0.04 0.93 0.56 2hfvA16 LEU 27 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.72 2hfvA16 ARG 28 H 0.00 0.45 0.24 -0.55 8.46 8.61 2hfvA16 ARG 28 HA 0.00 0.21 0.94 -0.75 4.34 4.73 2hfvA16 ARG 28 HB2 -0.00 0.03 -0.08 -0.04 1.90 1.81 2hfvA16 ARG 28 HB3 -0.00 -0.02 -0.00 -0.04 1.80 1.74 2hfvA16 ARG 28 HG2 -0.00 0.01 -0.10 -0.04 1.67 1.54 2hfvA16 ARG 28 HG3 -0.00 -0.03 -0.07 -0.04 1.67 1.53 2hfvA16 ARG 28 HD2 0.00 -0.01 0.08 -0.04 3.22 3.25 2hfvA16 ARG 28 HD3 -0.00 -0.02 -0.14 -0.04 3.22 3.01 2hfvA16 THR 29 H -0.00 0.92 0.34 -0.55 8.28 8.99 2hfvA16 THR 29 HA 0.01 0.07 0.40 -0.75 4.39 4.11 2hfvA16 THR 29 HB 0.02 0.25 0.10 -0.04 4.32 4.65 2hfvA16 THR 29 HG23 0.00 0.01 -0.17 -0.04 1.22 1.01 2hfvA16 ASN 30 H 0.00 0.16 0.19 -0.55 8.53 8.34 2hfvA16 ASN 30 HA -0.00 0.25 0.95 -0.75 4.76 5.20 2hfvA16 ASN 30 HB2 -0.00 0.10 0.09 -0.04 2.88 3.02 2hfvA16 ASN 30 HB3 -0.00 -0.02 0.01 -0.04 2.79 2.74 2hfvA16 ASN 30 HD21 -0.00 0.02 -0.14 -0.04 7.03 6.87 2hfvA16 ASN 30 HD22 0.00 0.01 -0.06 -0.04 7.74 7.64 2hfvA16 ASP 31 H 0.00 -0.00 -0.05 -0.55 8.40 7.80 2hfvA16 ASP 31 HA -0.00 0.10 0.52 -0.75 4.63 4.49 2hfvA16 ASP 31 HB2 0.00 0.08 0.14 -0.04 2.71 2.89 2hfvA16 ASP 31 HB3 0.00 -0.01 0.14 -0.04 2.70 2.78 2hfvA16 ALA 32 H -0.01 0.22 0.27 -0.55 8.40 8.34 2hfvA16 ALA 32 HA -0.01 0.16 0.39 -0.75 4.34 4.13 2hfvA16 ALA 32 HB3 -0.01 0.05 0.11 -0.04 1.41 1.53 2hfvA16 VAL 33 H -0.01 0.08 -0.01 -0.55 8.24 7.76 2hfvA16 VAL 33 HA -0.01 0.15 0.35 -0.75 4.13 3.88 2hfvA16 VAL 33 HB -0.00 -0.05 0.08 -0.04 2.12 2.11 2hfvA16 VAL 33 HG13 -0.00 0.03 -0.07 -0.04 0.97 0.89 2hfvA16 VAL 33 HG23 -0.00 0.02 0.07 -0.04 0.95 0.99 2hfvA16 LEU 34 H -0.00 0.05 -0.25 -0.55 8.37 7.61 2hfvA16 LEU 34 HA -0.00 0.12 0.38 -0.75 4.35 4.10 2hfvA16 LEU 34 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.67 2hfvA16 LEU 34 HB3 0.00 0.08 0.02 -0.04 1.64 1.70 2hfvA16 LEU 34 HG 0.01 -0.02 -0.12 -0.04 1.64 1.47 2hfvA16 LEU 34 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 2hfvA16 LEU 34 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 2hfvA16 LEU 35 H -0.01 0.28 -0.43 -0.55 8.37 7.66 2hfvA16 LEU 35 HA -0.02 0.01 0.35 -0.75 4.35 3.94 2hfvA16 LEU 35 HB2 -0.03 0.12 0.10 -0.04 1.64 1.78 2hfvA16 LEU 35 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.51 2hfvA16 LEU 35 HG -0.01 0.07 -0.03 -0.04 1.64 1.62 2hfvA16 LEU 35 HD13 -0.02 0.03 -0.11 -0.04 0.93 0.78 2hfvA16 LEU 35 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 2hfvA16 SER 36 H -0.01 0.37 -0.36 -0.55 8.46 7.91 2hfvA16 SER 36 HA -0.02 0.06 0.55 -0.75 4.49 4.33 2hfvA16 SER 36 HB2 -0.00 0.12 0.13 -0.04 3.95 4.15 2hfvA16 SER 36 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 2hfvA16 ALA 37 H -0.00 0.30 -0.30 -0.55 8.40 7.85 2hfvA16 ALA 37 HA 0.01 0.11 0.58 -0.75 4.34 4.28 2hfvA16 ALA 37 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 2hfvA16 VAL 38 H 0.00 0.57 0.06 -0.55 8.24 8.32 2hfvA16 VAL 38 HA 0.02 0.08 0.38 -0.75 4.13 3.85 2hfvA16 VAL 38 HB 0.01 0.03 0.05 -0.04 2.12 2.17 2hfvA16 VAL 38 HG13 -0.01 0.06 0.00 -0.04 0.97 0.98 2hfvA16 VAL 38 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.82 2hfvA16 GLY 39 H -0.01 0.41 -0.39 -0.55 8.43 7.90 2hfvA16 GLY 39 HA2 0.05 -0.01 0.32 -0.51 4.01 3.87 2hfvA16 GLY 39 HA3 -0.03 0.17 0.26 -0.51 4.01 3.90 2hfvA16 ALA 40 H 0.03 0.36 -0.48 -0.55 8.40 7.77 2hfvA16 ALA 40 HA 0.05 0.01 0.38 -0.75 4.34 4.03 2hfvA16 ALA 40 HB3 0.02 0.07 0.11 -0.04 1.41 1.58 2hfvA16 LEU 41 H 0.04 0.31 -0.43 -0.55 8.37 7.73 2hfvA16 LEU 41 HA 0.02 0.08 0.49 -0.75 4.35 4.19 2hfvA16 LEU 41 HB2 0.04 0.13 0.16 -0.04 1.64 1.93 2hfvA16 LEU 41 HB3 0.03 -0.02 -0.00 -0.04 1.64 1.60 2hfvA16 LEU 41 HG 0.02 0.18 0.08 -0.04 1.64 1.88 2hfvA16 LEU 41 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 2hfvA16 LEU 41 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 2hfvA16 LEU 42 H 0.08 0.49 -0.06 -0.55 8.37 8.33 2hfvA16 LEU 42 HA 0.04 0.03 0.39 -0.75 4.35 4.05 2hfvA16 LEU 42 HB2 0.28 0.08 0.02 -0.04 1.64 1.97 2hfvA16 LEU 42 HB3 0.09 0.14 -0.01 -0.04 1.64 1.82 2hfvA16 LEU 42 HG 0.08 0.17 0.03 -0.04 1.64 1.88 2hfvA16 LEU 42 HD13 0.12 -0.01 -0.11 -0.04 0.93 0.89 2hfvA16 LEU 42 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.85 2hfvA16 ASP 43 H 0.09 0.61 -0.24 -0.55 8.40 8.32 2hfvA16 ASP 43 HA -0.07 -0.02 0.50 -0.75 4.63 4.29 2hfvA16 ASP 43 HB2 0.08 0.12 0.18 -0.04 2.71 3.05 2hfvA16 ASP 43 HB3 0.02 0.02 -0.03 -0.04 2.70 2.67 2hfvA16 GLY 44 H 0.02 0.62 -0.13 -0.55 8.43 8.39 2hfvA16 GLY 44 HA2 -0.00 0.01 0.30 -0.51 4.01 3.82 2hfvA16 GLY 44 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 2hfvA16 ALA 45 H 0.00 0.35 -0.40 -0.55 8.40 7.81 2hfvA16 ALA 45 HA -0.00 0.14 0.63 -0.75 4.34 4.35 2hfvA16 ALA 45 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 2hfvA16 ASP 46 H -0.03 0.37 -0.54 -0.55 8.40 7.65 2hfvA16 ASP 46 HA -0.06 0.05 0.28 -0.75 4.63 4.15 2hfvA16 ASP 46 HB2 -0.03 0.01 -0.14 -0.04 2.71 2.51 2hfvA16 ASP 46 HB3 -0.04 0.15 0.01 -0.04 2.70 2.78 2hfvA16 ILE 47 H -0.04 0.32 -0.20 -0.55 8.25 7.78 2hfvA16 ILE 47 HA -0.04 0.10 0.62 -0.75 4.18 4.11 2hfvA16 ILE 47 HB 0.01 0.03 0.21 -0.04 1.89 2.10 2hfvA16 ILE 47 HG12 0.02 -0.00 -0.04 -0.04 1.49 1.42 2hfvA16 ILE 47 HG13 0.00 0.03 -0.18 -0.04 1.21 1.01 2hfvA16 ILE 47 HG23 0.06 -0.05 0.01 -0.04 0.93 0.91 2hfvA16 ILE 47 HD13 0.03 -0.04 -0.03 -0.04 0.88 0.80 2hfvA16 GLY 48 H -0.09 0.37 0.04 -0.55 8.43 8.20 2hfvA16 GLY 48 HA2 -0.28 0.03 0.27 -0.51 4.01 3.52 2hfvA16 GLY 48 HA3 -0.10 0.17 0.74 -0.51 4.01 4.31 2hfvA16 HIS 49 H -0.18 0.24 0.11 -0.55 8.41 8.04 2hfvA16 HIS 49 HA 0.03 0.23 0.58 -0.75 4.63 4.71 2hfvA16 HIS 49 HB2 0.02 -0.00 -0.14 -0.04 3.26 3.10 2hfvA16 HIS 49 HB3 0.02 0.11 -0.11 -0.04 3.20 3.18 2hfvA16 HIS 49 HD2 0.01 0.02 -0.11 -0.04 6.97 6.84 2hfvA16 HIS 49 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 2hfvA16 LEU 50 H 0.12 0.81 0.26 -0.55 8.37 9.02 2hfvA16 LEU 50 HA 0.11 0.16 0.97 -0.75 4.35 4.83 2hfvA16 LEU 50 HB2 0.07 -0.03 0.01 -0.04 1.64 1.65 2hfvA16 LEU 50 HB3 0.06 -0.09 0.24 -0.04 1.64 1.80 2hfvA16 LEU 50 HG 0.05 0.01 -0.04 -0.04 1.64 1.62 2hfvA16 LEU 50 HD13 0.03 0.02 -0.17 -0.04 0.93 0.77 2hfvA16 LEU 50 HD23 0.05 0.00 0.01 -0.04 0.89 0.92 2hfvA16 VAL 51 H 0.09 0.29 0.11 -0.55 8.24 8.17 2hfvA16 VAL 51 HA -0.01 0.22 0.84 -0.75 4.13 4.42 2hfvA16 VAL 51 HB -0.09 -0.07 0.02 -0.04 2.12 1.93 2hfvA16 VAL 51 HG13 -0.17 -0.01 -0.27 -0.04 0.97 0.47 2hfvA16 VAL 51 HG23 -0.16 0.02 -0.14 -0.04 0.95 0.63 2hfvA16 LEU 52 H -0.02 0.06 0.08 -0.55 8.37 7.95 2hfvA16 LEU 52 HA -0.01 -0.02 0.34 -0.75 4.35 3.90 2hfvA16 LEU 52 HB2 0.01 0.33 0.05 -0.04 1.64 1.99 2hfvA16 LEU 52 HB3 0.00 -0.16 0.11 -0.04 1.64 1.55 2hfvA16 LEU 52 HG -0.03 -0.05 -0.25 -0.04 1.64 1.27 2hfvA16 LEU 52 HD13 0.00 0.02 -0.06 -0.04 0.93 0.85 2hfvA16 LEU 52 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 2hfvA16 ASP 53 H -0.00 -0.06 0.11 -0.55 8.40 7.90 2hfvA16 ASP 53 HA 0.00 0.18 0.45 -0.75 4.63 4.51 2hfvA16 ASP 53 HB2 0.00 0.22 -0.17 -0.04 2.71 2.71 2hfvA16 ASP 53 HB3 -0.00 -0.13 -0.11 -0.04 2.70 2.42 2hfvA16 GLN 54 H -0.00 0.04 0.13 -0.55 8.47 8.09 2hfvA16 GLN 54 HA -0.00 0.12 0.40 -0.75 4.36 4.12 2hfvA16 GLN 54 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.18 2hfvA16 GLN 54 HB3 -0.00 -0.03 0.10 -0.04 2.02 2.05 2hfvA16 GLN 54 HG2 -0.00 0.01 -0.23 -0.04 2.40 2.14 2hfvA16 GLN 54 HG3 -0.00 -0.01 0.01 -0.04 2.39 2.34 2hfvA16 GLN 54 HE21 -0.00 0.46 -0.20 -0.04 6.97 7.19 2hfvA16 GLN 54 HE22 -0.00 -0.08 -0.20 -0.04 7.69 7.37 2hfvA16 ASN 55 H 0.00 -0.02 -0.07 -0.55 8.53 7.89 2hfvA16 ASN 55 HA 0.00 -0.02 0.30 -0.75 4.76 4.29 2hfvA16 ASN 55 HB2 0.00 -0.00 -0.26 -0.04 2.88 2.58 2hfvA16 ASN 55 HB3 0.00 0.24 0.10 -0.04 2.79 3.10 2hfvA16 ASN 55 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 2hfvA16 ASN 55 HD22 0.00 0.04 -0.05 -0.04 7.74 7.70 2hfvA16 MET 56 H 0.00 0.59 -0.57 -0.55 8.47 7.93 2hfvA16 MET 56 HA 0.00 0.06 0.49 -0.75 4.52 4.32 2hfvA16 MET 56 HB2 -0.00 0.01 0.01 -0.04 2.15 2.12 2hfvA16 MET 56 HB3 -0.00 -0.06 0.13 -0.04 2.03 2.07 2hfvA16 MET 56 HG2 0.00 -0.03 0.05 -0.04 2.63 2.61 2hfvA16 MET 56 HG3 0.00 0.19 0.14 -0.04 2.56 2.86 2hfvA16 MET 56 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.08 2hfvA16 SER 57 H 0.00 0.07 0.12 -0.55 8.46 8.10 2hfvA16 SER 57 HA -0.00 0.12 0.54 -0.75 4.49 4.40 2hfvA16 SER 57 HB2 -0.00 0.04 0.01 -0.04 3.95 3.95 2hfvA16 SER 57 HB3 0.00 0.03 0.08 -0.04 3.93 4.01 2hfvA16 ILE 58 H -0.00 0.11 0.10 -0.55 8.25 7.91 2hfvA16 ILE 58 HA -0.00 0.11 0.56 -0.75 4.18 4.09 2hfvA16 ILE 58 HB -0.00 0.04 0.11 -0.04 1.89 2.00 2hfvA16 ILE 58 HG12 -0.00 -0.02 -0.02 -0.04 1.49 1.41 2hfvA16 ILE 58 HG13 -0.00 -0.05 -0.30 -0.04 1.21 0.82 2hfvA16 ILE 58 HG23 -0.00 -0.01 0.14 -0.04 0.93 1.01 2hfvA16 ILE 58 HD13 -0.00 0.02 0.03 -0.04 0.88 0.89 2hfvA16 LEU 59 H -0.00 0.27 0.24 -0.55 8.37 8.33 2hfvA16 LEU 59 HA -0.00 0.13 0.88 -0.75 4.35 4.60 2hfvA16 LEU 59 HB2 -0.00 0.05 -0.04 -0.04 1.64 1.61 2hfvA16 LEU 59 HB3 -0.00 -0.03 0.06 -0.04 1.64 1.62 2hfvA16 LEU 59 HG -0.00 -0.01 -0.03 -0.04 1.64 1.56 2hfvA16 LEU 59 HD13 -0.00 0.01 -0.14 -0.04 0.93 0.75 2hfvA16 LEU 59 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.86 2hfvA16 GLU 60 H -0.00 0.16 0.11 -0.55 8.60 8.32 2hfvA16 GLU 60 HA -0.00 0.02 0.40 -0.75 4.29 3.95 2hfvA16 GLU 60 HB2 -0.00 0.02 0.00 -0.04 2.09 2.07 2hfvA16 GLU 60 HB3 -0.00 0.03 0.09 -0.04 1.99 2.07 2hfvA16 GLU 60 HG2 -0.00 -0.02 0.14 -0.04 2.34 2.42 2hfvA16 GLU 60 HG3 -0.00 0.02 0.08 -0.04 2.34 2.40 2hfvA16 GLY 61 H -0.00 0.13 0.07 -0.55 8.43 8.08 2hfvA16 GLY 61 HA2 -0.00 0.00 0.37 -0.51 4.01 3.87 2hfvA16 GLY 61 HA3 -0.00 0.22 0.72 -0.51 4.01 4.45 2hfvA16 SER 62 H -0.00 0.54 -0.02 -0.55 8.46 8.43 2hfvA16 SER 62 HA -0.00 0.16 0.95 -0.75 4.49 4.84 2hfvA16 SER 62 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 2hfvA16 SER 62 HB3 -0.00 0.03 0.03 -0.04 3.93 3.95 2hfvA16 LEU 63 H -0.00 0.25 -0.01 -0.55 8.37 8.06 2hfvA16 LEU 63 HA -0.00 0.11 0.60 -0.75 4.35 4.31 2hfvA16 LEU 63 HB2 -0.00 0.03 0.19 -0.04 1.64 1.81 2hfvA16 LEU 63 HB3 -0.00 -0.00 0.07 -0.04 1.64 1.66 2hfvA16 LEU 63 HG -0.00 -0.01 -0.08 -0.04 1.64 1.51 2hfvA16 LEU 63 HD13 -0.00 -0.02 -0.14 -0.04 0.93 0.72 2hfvA16 LEU 63 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 2hfvA16 GLY 64 H -0.00 0.44 0.09 -0.55 8.43 8.40 2hfvA16 GLY 64 HA2 -0.00 0.14 0.99 -0.51 4.01 4.63 2hfvA16 GLY 64 HA3 -0.00 0.05 0.24 -0.51 4.01 3.79 2hfvA16 VAL 65 H -0.00 0.22 0.07 -0.55 8.24 7.98 2hfvA16 VAL 65 HA -0.00 0.19 0.79 -0.75 4.13 4.35 2hfvA16 VAL 65 HB -0.00 -0.01 -0.02 -0.04 2.12 2.04 2hfvA16 VAL 65 HG13 -0.00 0.01 0.03 -0.04 0.97 0.97 2hfvA16 VAL 65 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.87 2hfvA16 ILE 66 H -0.00 -0.05 -0.08 -0.55 8.25 7.56 2hfvA16 ILE 66 HA -0.00 0.05 0.28 -0.75 4.18 3.76 2hfvA16 ILE 66 HB -0.01 0.19 0.16 -0.04 1.89 2.19 2hfvA16 ILE 66 HG12 -0.00 -0.16 -0.03 -0.04 1.49 1.25 2hfvA16 ILE 66 HG13 -0.00 -0.00 -0.09 -0.04 1.21 1.08 2hfvA16 ILE 66 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 2hfvA16 ILE 66 HD13 -0.00 -0.00 -0.42 -0.04 0.88 0.41 2hfvA16 PRO 67 HA -0.00 0.05 0.44 -0.51 4.44 4.41 2hfvA16 PRO 67 HB2 -0.00 0.06 0.03 -0.04 2.28 2.32 2hfvA16 PRO 67 HB3 -0.00 0.00 0.02 -0.04 2.02 2.00 2hfvA16 PRO 67 HG2 -0.00 0.06 0.09 -0.04 2.03 2.13 2hfvA16 PRO 67 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 2hfvA16 PRO 67 HD2 -0.00 0.08 0.14 -0.04 3.68 3.85 2hfvA16 PRO 67 HD3 -0.00 0.03 0.06 -0.04 3.65 3.70 2hfvA16 ARG 68 H -0.01 0.36 0.27 -0.55 8.46 8.53 2hfvA16 ARG 68 HA -0.01 -0.00 0.32 -0.75 4.34 3.89 2hfvA16 ARG 68 HB2 -0.01 0.14 0.22 -0.04 1.90 2.21 2hfvA16 ARG 68 HB3 -0.02 -0.04 -0.04 -0.04 1.80 1.66 2hfvA16 ARG 68 HG2 -0.02 -0.16 0.04 -0.04 1.67 1.49 2hfvA16 ARG 68 HG3 -0.01 0.08 -0.05 -0.04 1.67 1.65 2hfvA16 ARG 68 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.12 2hfvA16 ARG 68 HD3 -0.02 -0.09 0.03 -0.04 3.22 3.10 2hfvA16 ARG 69 H -0.00 0.21 0.25 -0.55 8.46 8.36 2hfvA16 ARG 69 HA -0.00 0.16 1.16 -0.75 4.34 4.91 2hfvA16 ARG 69 HB2 0.00 0.00 -0.01 -0.04 1.90 1.86 2hfvA16 ARG 69 HB3 -0.00 0.01 -0.00 -0.04 1.80 1.77 2hfvA16 ARG 69 HG2 0.00 -0.03 0.19 -0.04 1.67 1.78 2hfvA16 ARG 69 HG3 0.01 0.00 -0.01 -0.04 1.67 1.63 2hfvA16 ARG 69 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 2hfvA16 ARG 69 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 2hfvA16 VAL 70 H 0.01 0.87 0.37 -0.55 8.24 8.94 2hfvA16 VAL 70 HA 0.01 0.33 0.82 -0.75 4.13 4.53 2hfvA16 VAL 70 HB 0.01 -0.13 0.18 -0.04 2.12 2.14 2hfvA16 VAL 70 HG13 0.04 -0.00 -0.20 -0.04 0.97 0.77 2hfvA16 VAL 70 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 2hfvA16 LEU 71 H 0.04 0.47 0.30 -0.55 8.37 8.63 2hfvA16 LEU 71 HA 0.04 0.28 0.92 -0.75 4.35 4.83 2hfvA16 LEU 71 HB2 0.05 0.04 0.05 -0.04 1.64 1.73 2hfvA16 LEU 71 HB3 0.05 -0.06 -0.26 -0.04 1.64 1.32 2hfvA16 LEU 71 HG 0.03 -0.11 -0.47 -0.04 1.64 1.04 2hfvA16 LEU 71 HD13 0.02 -0.03 -0.31 -0.04 0.93 0.57 2hfvA16 LEU 71 HD23 0.03 0.07 -0.17 -0.04 0.89 0.78 2hfvA16 VAL 72 H 0.05 0.53 0.22 -0.55 8.24 8.49 2hfvA16 VAL 72 HA 0.09 0.23 0.79 -0.75 4.13 4.48 2hfvA16 VAL 72 HB 0.08 0.01 0.04 -0.04 2.12 2.20 2hfvA16 VAL 72 HG13 0.07 0.04 -0.18 -0.04 0.97 0.86 2hfvA16 VAL 72 HG23 0.04 0.03 -0.14 -0.04 0.95 0.84 2hfvA16 HIS 73 H 0.14 0.30 -0.02 -0.55 8.41 8.28 2hfvA16 HIS 73 HA 0.01 -0.03 0.44 -0.75 4.63 4.30 2hfvA16 HIS 73 HB2 -0.01 0.24 0.23 -0.04 3.26 3.68 2hfvA16 HIS 73 HB3 -0.00 -0.06 0.22 -0.04 3.20 3.31 2hfvA16 HIS 73 HD2 -0.00 -0.06 0.08 -0.04 6.97 6.94 2hfvA16 HIS 73 HE1 -0.01 -0.07 -0.00 -0.04 7.75 7.63 2hfvA16 GLU 74 H -0.17 0.10 0.28 -0.55 8.60 8.26 2hfvA16 GLU 74 HA -0.11 0.04 0.51 -0.75 4.29 3.98 2hfvA16 GLU 74 HB2 -0.17 0.06 0.12 -0.04 2.09 2.06 2hfvA16 GLU 74 HB3 -0.09 0.01 0.13 -0.04 1.99 2.00 2hfvA16 GLU 74 HG2 -0.02 0.05 0.03 -0.04 2.34 2.36 2hfvA16 GLU 74 HG3 -0.04 0.01 0.24 -0.04 2.34 2.50 2hfvA16 ASP 75 H -0.09 0.14 0.18 -0.55 8.40 8.07 2hfvA16 ASP 75 HA -0.05 0.02 0.40 -0.75 4.63 4.25 2hfvA16 ASP 75 HB2 -0.09 -0.04 -0.01 -0.04 2.71 2.53 2hfvA16 ASP 75 HB3 -0.20 0.40 0.38 -0.04 2.70 3.24 2hfvA16 ASP 76 H -0.10 0.34 -0.73 -0.55 8.40 7.37 2hfvA16 ASP 76 HA 0.05 0.19 0.72 -0.75 4.63 4.83 2hfvA16 ASP 76 HB2 0.33 0.15 -0.03 -0.04 2.71 3.12 2hfvA16 ASP 76 HB3 0.12 -0.05 0.12 -0.04 2.70 2.84 2hfvA16 LEU 77 H -0.01 0.07 -0.37 -0.55 8.37 7.51 2hfvA16 LEU 77 HA 0.01 0.11 0.32 -0.75 4.35 4.04 2hfvA16 LEU 77 HB2 -0.00 -0.03 0.08 -0.04 1.64 1.65 2hfvA16 LEU 77 HB3 0.00 0.09 -0.04 -0.04 1.64 1.65 2hfvA16 LEU 77 HG -0.00 0.07 0.01 -0.04 1.64 1.67 2hfvA16 LEU 77 HD13 0.01 0.02 -0.06 -0.04 0.93 0.85 2hfvA16 LEU 77 HD23 -0.03 -0.01 0.04 -0.04 0.89 0.86 2hfvA16 ALA 78 H 0.01 0.16 -0.13 -0.55 8.40 7.89 2hfvA16 ALA 78 HA 0.01 0.09 0.31 -0.75 4.34 4.00 2hfvA16 ALA 78 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 2hfvA16 GLY 79 H 0.02 0.06 -0.71 -0.55 8.43 7.26 2hfvA16 GLY 79 HA2 0.02 0.14 0.56 -0.51 4.01 4.22 2hfvA16 GLY 79 HA3 0.03 0.09 0.28 -0.51 4.01 3.90 2hfvA16 ALA 80 H 0.03 0.72 0.15 -0.55 8.40 8.75 2hfvA16 ALA 80 HA 0.03 0.06 0.34 -0.75 4.34 4.01 2hfvA16 ALA 80 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 2hfvA16 ARG 81 H 0.02 0.50 -0.12 -0.55 8.46 8.31 2hfvA16 ARG 81 HA 0.02 0.01 0.33 -0.75 4.34 3.94 2hfvA16 ARG 81 HB2 0.01 0.06 0.02 -0.04 1.90 1.95 2hfvA16 ARG 81 HB3 0.01 -0.02 -0.00 -0.04 1.80 1.75 2hfvA16 ARG 81 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 2hfvA16 ARG 81 HG3 0.02 0.12 0.15 -0.04 1.67 1.91 2hfvA16 ARG 81 HD2 0.01 -0.08 -0.03 -0.04 3.22 3.08 2hfvA16 ARG 81 HD3 0.01 -0.02 -0.11 -0.04 3.22 3.05 2hfvA16 ARG 82 H 0.01 0.22 -0.55 -0.55 8.46 7.60 2hfvA16 ARG 82 HA 0.01 0.03 0.39 -0.75 4.34 4.02 2hfvA16 ARG 82 HB2 0.01 0.09 0.16 -0.04 1.90 2.12 2hfvA16 ARG 82 HB3 0.01 0.16 0.20 -0.04 1.80 2.13 2hfvA16 ARG 82 HG2 0.01 0.00 0.02 -0.04 1.67 1.66 2hfvA16 ARG 82 HG3 0.01 -0.02 -0.18 -0.04 1.67 1.44 2hfvA16 ARG 82 HD2 0.01 -0.06 0.10 -0.04 3.22 3.22 2hfvA16 ARG 82 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 2hfvA16 LEU 83 H 0.02 0.57 -0.11 -0.55 8.37 8.31 2hfvA16 LEU 83 HA 0.01 0.03 0.34 -0.75 4.35 3.98 2hfvA16 LEU 83 HB2 0.02 0.05 0.09 -0.04 1.64 1.76 2hfvA16 LEU 83 HB3 0.02 0.08 0.14 -0.04 1.64 1.84 2hfvA16 LEU 83 HG 0.02 0.02 -0.23 -0.04 1.64 1.41 2hfvA16 LEU 83 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2hfvA16 LEU 83 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.77 2hfvA16 LEU 84 H 0.02 0.53 -0.20 -0.55 8.37 8.17 2hfvA16 LEU 84 HA 0.02 0.06 0.24 -0.75 4.35 3.91 2hfvA16 LEU 84 HB2 0.02 0.16 0.03 -0.04 1.64 1.82 2hfvA16 LEU 84 HB3 0.02 -0.15 -0.11 -0.04 1.64 1.36 2hfvA16 LEU 84 HG 0.03 -0.06 -0.02 -0.04 1.64 1.54 2hfvA16 LEU 84 HD13 0.03 0.09 -0.05 -0.04 0.93 0.96 2hfvA16 LEU 84 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 2hfvA16 THR 85 H 0.02 0.34 -0.50 -0.55 8.28 7.58 2hfvA16 THR 85 HA 0.02 -0.05 0.59 -0.75 4.39 4.19 2hfvA16 THR 85 HB 0.01 0.08 0.15 -0.04 4.32 4.52 2hfvA16 THR 85 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 2hfvA16 ASP 86 H 0.01 0.66 -0.02 -0.55 8.40 8.50 2hfvA16 ASP 86 HA 0.01 0.03 0.45 -0.75 4.63 4.36 2hfvA16 ASP 86 HB2 0.01 -0.03 0.09 -0.04 2.71 2.74 2hfvA16 ASP 86 HB3 0.01 0.05 0.11 -0.04 2.70 2.82 2hfvA16 ALA 87 H 0.01 0.52 -0.21 -0.55 8.40 8.17 2hfvA16 ALA 87 HA 0.01 0.08 0.60 -0.75 4.34 4.28 2hfvA16 ALA 87 HB3 0.01 0.00 0.00 -0.04 1.41 1.38 2hfvA16 GLY 88 H 0.01 0.17 -0.18 -0.55 8.43 7.89 2hfvA16 GLY 88 HA2 0.01 0.07 0.46 -0.51 4.01 4.04 2hfvA16 GLY 88 HA3 0.02 -0.03 0.43 -0.51 4.01 3.91 2hfvA16 LEU 89 H 0.02 0.45 0.19 -0.55 8.37 8.49 2hfvA16 LEU 89 HA 0.02 0.13 0.50 -0.75 4.35 4.25 2hfvA16 LEU 89 HB2 0.03 -0.09 0.17 -0.04 1.64 1.70 2hfvA16 LEU 89 HB3 0.01 0.19 0.03 -0.04 1.64 1.83 2hfvA16 LEU 89 HG 0.02 -0.07 -0.38 -0.04 1.64 1.17 2hfvA16 LEU 89 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 2hfvA16 LEU 89 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2hfvA16 ALA 90 H 0.03 0.32 0.12 -0.55 8.40 8.32 2hfvA16 ALA 90 HA 0.04 -0.05 0.33 -0.75 4.34 3.90 2hfvA16 ALA 90 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 2hfvA16 HIS 91 H 0.08 0.09 0.41 -0.55 8.41 8.45 2hfvA16 HIS 91 HA 0.00 0.18 0.58 -0.75 4.63 4.63 2hfvA16 HIS 91 HB2 0.00 0.10 -0.15 -0.04 3.26 3.17 2hfvA16 HIS 91 HB3 0.00 -0.05 0.05 -0.04 3.20 3.15 2hfvA16 HIS 91 HD2 0.00 -0.04 -0.14 -0.04 6.97 6.75 2hfvA16 HIS 91 HE1 0.00 -0.01 0.01 -0.04 7.75 7.72 2hfvA16 GLU 92 H 0.10 0.17 0.25 -0.55 8.60 8.58 2hfvA16 GLU 92 HA -0.01 0.17 0.51 -0.75 4.29 4.21 2hfvA16 GLU 92 HB2 0.04 -0.04 0.09 -0.04 2.09 2.14 2hfvA16 GLU 92 HB3 0.03 0.10 0.23 -0.04 1.99 2.30 2hfvA16 GLU 92 HG2 0.05 -0.05 0.05 -0.04 2.34 2.35 2hfvA16 GLU 92 HG3 0.11 0.05 0.07 -0.04 2.34 2.53 2hfvA16 LEU 93 H -0.01 -0.13 -0.58 -0.55 8.37 7.10 2hfvA16 LEU 93 HA -0.00 0.22 0.61 -0.75 4.35 4.42 2hfvA16 LEU 93 HB2 -0.01 -0.01 -0.07 -0.04 1.64 1.50 2hfvA16 LEU 93 HB3 -0.00 0.13 -0.03 -0.04 1.64 1.69 2hfvA16 LEU 93 HG 0.02 -0.22 -0.01 -0.04 1.64 1.39 2hfvA16 LEU 93 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 2hfvA16 LEU 93 HD23 0.01 0.00 -0.17 -0.04 0.89 0.69 2hfvA16 ARG 94 H -0.01 0.62 0.32 -0.55 8.46 8.84 2hfvA16 ARG 94 HA -0.03 0.13 0.97 -0.75 4.34 4.65 2hfvA16 ARG 94 HB2 -0.01 -0.01 0.00 -0.04 1.90 1.83 2hfvA16 ARG 94 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.76 2hfvA16 ARG 94 HG2 -0.01 0.36 -0.03 -0.04 1.67 1.94 2hfvA16 ARG 94 HG3 -0.02 -0.07 0.09 -0.04 1.67 1.63 2hfvA16 ARG 94 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2hfvA16 ARG 94 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.10 2hfvA16 SER 95 H -0.02 0.11 0.13 -0.55 8.46 8.13 2hfvA16 SER 95 HA -0.01 0.14 0.59 -0.75 4.49 4.46 2hfvA16 SER 95 HB2 -0.01 -0.04 0.03 -0.04 3.95 3.88 2hfvA16 SER 95 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 2hfvA16 ASP 96 H -0.00 0.14 0.06 -0.55 8.40 8.05 2hfvA16 ASP 96 HA -0.00 0.17 0.39 -0.75 4.63 4.43 2hfvA16 ASP 96 HB2 -0.00 -0.01 0.18 -0.04 2.71 2.84 2hfvA16 ASP 96 HB3 -0.00 0.02 0.16 -0.04 2.70 2.84 2hfvA16 ASP 97 H -0.01 0.61 -0.49 -0.55 8.40 7.97 2hfvA16 ASP 97 HA -0.01 0.18 0.50 -0.75 4.63 4.55 2hfvA16 ASP 97 HB2 -0.01 0.03 -0.33 -0.04 2.71 2.36 2hfvA16 ASP 97 HB3 -0.01 -0.01 -0.11 -0.04 2.70 2.53