============================================================================= 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 10.029 44.586 34.460 -99.200 -91.000 HIS 6 0.900 7.406 41.262 27.227 -99.200 -91.000 HIS 7 0.900 9.322 46.923 22.121 -99.200 -91.000 HIS 8 0.900 3.374 44.657 21.717 -99.200 -91.000 HIS 9 0.900 10.536 43.519 16.879 -99.200 -91.000 HIS 10 0.900 5.012 37.929 14.380 -99.200 -91.000 TYR 18 0.840 8.725 19.364 -2.382 -99.200 -91.000 PHE 19 1.000 1.692 23.323 -6.952 -99.200 -91.000 HIS 22 0.900 4.964 14.021 -11.476 -99.200 -91.000 HIS 49 0.900 -6.769 5.455 2.565 -99.200 -91.000 HIS 73 0.900 -1.819 12.854 -4.199 -99.200 -91.000 HIS 91 0.900 10.286 -4.512 7.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hfvA4 MET 1 HA 0.02 -0.08 0.19 -0.75 4.52 3.89 2hfvA4 MET 1 HB2 0.01 -0.00 0.03 -0.04 2.15 2.16 2hfvA4 MET 1 HB3 0.02 -0.04 -0.07 -0.04 2.03 1.90 2hfvA4 MET 1 HG2 0.01 -0.00 0.01 -0.04 2.63 2.60 2hfvA4 MET 1 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 2hfvA4 MET 1 HE3 0.01 0.00 0.02 -0.04 2.10 2.08 2hfvA4 GLY 2 H 0.03 0.07 -0.05 -0.55 8.43 7.94 2hfvA4 GLY 2 HA2 0.07 -0.03 0.38 -0.51 4.01 3.92 2hfvA4 GLY 2 HA3 0.04 0.15 0.53 -0.51 4.01 4.22 2hfvA4 SER 3 H 0.13 0.16 0.16 -0.55 8.46 8.36 2hfvA4 SER 3 HA 0.05 0.21 0.92 -0.75 4.49 4.92 2hfvA4 SER 3 HB2 0.12 0.00 0.00 -0.04 3.95 4.03 2hfvA4 SER 3 HB3 0.07 0.03 0.02 -0.04 3.93 4.01 2hfvA4 SER 4 H 0.04 0.17 0.09 -0.55 8.46 8.21 2hfvA4 SER 4 HA -0.09 0.12 0.55 -0.75 4.49 4.32 2hfvA4 SER 4 HB2 0.03 0.00 0.24 -0.04 3.95 4.18 2hfvA4 SER 4 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 2hfvA4 HIS 5 H -0.35 0.39 0.15 -0.55 8.41 8.06 2hfvA4 HIS 5 HA 0.05 0.14 0.68 -0.75 4.63 4.75 2hfvA4 HIS 5 HB2 0.03 -0.00 0.12 -0.04 3.26 3.37 2hfvA4 HIS 5 HB3 0.03 -0.02 0.01 -0.04 3.20 3.17 2hfvA4 HIS 5 HD2 0.05 -0.02 0.13 -0.04 6.97 7.09 2hfvA4 HIS 5 HE1 0.02 -0.01 0.07 -0.04 7.75 7.79 2hfvA4 HIS 6 H 0.12 0.53 -0.04 -0.55 8.41 8.47 2hfvA4 HIS 6 HA 0.06 0.13 0.67 -0.75 4.63 4.74 2hfvA4 HIS 6 HB2 -0.05 0.04 -0.26 -0.04 3.26 2.96 2hfvA4 HIS 6 HB3 0.01 -0.01 -0.11 -0.04 3.20 3.04 2hfvA4 HIS 6 HD2 0.07 -0.06 -0.29 -0.04 6.97 6.64 2hfvA4 HIS 6 HE1 0.04 0.01 -0.02 -0.04 7.75 7.73 2hfvA4 HIS 7 H -0.49 0.22 0.06 -0.55 8.41 7.66 2hfvA4 HIS 7 HA -0.14 0.15 0.90 -0.75 4.63 4.79 2hfvA4 HIS 7 HB2 -0.11 0.02 -0.09 -0.04 3.26 3.04 2hfvA4 HIS 7 HB3 -0.16 -0.02 0.09 -0.04 3.20 3.07 2hfvA4 HIS 7 HD2 -0.16 -0.02 0.07 -0.04 6.97 6.81 2hfvA4 HIS 7 HE1 -0.16 -0.05 -0.05 -0.04 7.75 7.45 2hfvA4 HIS 8 H -0.35 0.14 0.09 -0.55 8.41 7.74 2hfvA4 HIS 8 HA -0.05 0.11 0.64 -0.75 4.63 4.58 2hfvA4 HIS 8 HB2 0.01 0.00 0.02 -0.04 3.26 3.26 2hfvA4 HIS 8 HB3 0.08 0.01 0.04 -0.04 3.20 3.29 2hfvA4 HIS 8 HD2 -0.04 -0.02 -0.24 -0.04 6.97 6.62 2hfvA4 HIS 8 HE1 0.02 0.02 0.02 -0.04 7.75 7.76 2hfvA4 HIS 9 H 0.12 0.21 0.12 -0.55 8.41 8.31 2hfvA4 HIS 9 HA -0.01 0.06 0.56 -0.75 4.63 4.49 2hfvA4 HIS 9 HB2 -0.19 0.12 -0.27 -0.04 3.26 2.88 2hfvA4 HIS 9 HB3 -0.03 -0.01 0.01 -0.04 3.20 3.13 2hfvA4 HIS 9 HD2 0.02 0.02 0.03 -0.04 6.97 6.99 2hfvA4 HIS 9 HE1 0.00 -0.00 -0.08 -0.04 7.75 7.63 2hfvA4 HIS 10 H -0.13 0.22 0.08 -0.55 8.41 8.04 2hfvA4 HIS 10 HA -0.11 0.17 0.99 -0.75 4.63 4.93 2hfvA4 HIS 10 HB2 -0.05 -0.01 -0.04 -0.04 3.26 3.13 2hfvA4 HIS 10 HB3 -0.08 0.01 0.15 -0.04 3.20 3.25 2hfvA4 HIS 10 HD2 -0.03 0.01 0.01 -0.04 6.97 6.92 2hfvA4 HIS 10 HE1 -0.03 0.04 0.02 -0.04 7.75 7.74 2hfvA4 SER 11 H -0.36 0.23 -0.03 -0.55 8.46 7.75 2hfvA4 SER 11 HA -0.29 0.12 0.58 -0.75 4.49 4.15 2hfvA4 SER 11 HB2 -0.14 -0.01 0.09 -0.04 3.95 3.85 2hfvA4 SER 11 HB3 -0.10 0.01 0.08 -0.04 3.93 3.88 2hfvA4 SER 12 H -0.42 0.30 0.10 -0.55 8.46 7.90 2hfvA4 SER 12 HA -0.10 0.12 0.54 -0.75 4.49 4.29 2hfvA4 SER 12 HB2 -0.14 0.11 -0.16 -0.04 3.95 3.73 2hfvA4 SER 12 HB3 -0.17 -0.03 -0.04 -0.04 3.93 3.65 2hfvA4 GLY 13 H -0.04 0.17 0.12 -0.55 8.43 8.13 2hfvA4 GLY 13 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.84 2hfvA4 GLY 13 HA3 -0.01 0.20 0.71 -0.51 4.01 4.40 2hfvA4 ARG 14 H 0.01 0.17 0.17 -0.55 8.46 8.26 2hfvA4 ARG 14 HA 0.00 0.23 0.79 -0.75 4.34 4.61 2hfvA4 ARG 14 HB2 0.01 -0.01 -0.02 -0.04 1.90 1.83 2hfvA4 ARG 14 HB3 0.01 -0.07 0.07 -0.04 1.80 1.77 2hfvA4 ARG 14 HG2 -0.00 0.09 0.04 -0.04 1.67 1.75 2hfvA4 ARG 14 HG3 -0.00 -0.07 -0.30 -0.04 1.67 1.25 2hfvA4 ARG 14 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.18 2hfvA4 ARG 14 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 2hfvA4 GLU 15 H 0.01 0.21 0.07 -0.55 8.60 8.34 2hfvA4 GLU 15 HA 0.02 0.19 0.87 -0.75 4.29 4.61 2hfvA4 GLU 15 HB2 0.01 -0.01 0.16 -0.04 2.09 2.21 2hfvA4 GLU 15 HB3 0.02 0.03 -0.01 -0.04 1.99 1.99 2hfvA4 GLU 15 HG2 0.01 0.12 -0.14 -0.04 2.34 2.29 2hfvA4 GLU 15 HG3 0.01 -0.05 -0.26 -0.04 2.34 2.00 2hfvA4 ASN 16 H 0.03 0.21 -0.03 -0.55 8.53 8.19 2hfvA4 ASN 16 HA 0.04 0.10 0.67 -0.75 4.76 4.81 2hfvA4 ASN 16 HB2 0.03 -0.00 0.07 -0.04 2.88 2.93 2hfvA4 ASN 16 HB3 0.04 0.02 0.19 -0.04 2.79 3.00 2hfvA4 ASN 16 HD21 0.08 -0.02 0.04 -0.04 7.03 7.09 2hfvA4 ASN 16 HD22 0.10 0.04 -0.05 -0.04 7.74 7.79 2hfvA4 LEU 17 H 0.06 0.34 0.14 -0.55 8.37 8.36 2hfvA4 LEU 17 HA 0.09 0.13 0.79 -0.75 4.35 4.60 2hfvA4 LEU 17 HB2 0.04 0.03 -0.03 -0.04 1.64 1.64 2hfvA4 LEU 17 HB3 0.06 0.01 0.20 -0.04 1.64 1.88 2hfvA4 LEU 17 HG 0.03 0.01 -0.00 -0.04 1.64 1.64 2hfvA4 LEU 17 HD13 0.07 -0.01 -0.15 -0.04 0.93 0.80 2hfvA4 LEU 17 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 2hfvA4 TYR 18 H 0.16 0.30 -0.07 -0.55 8.29 8.13 2hfvA4 TYR 18 HA 0.05 0.11 0.49 -0.75 4.56 4.45 2hfvA4 TYR 18 HB2 0.02 0.06 -0.15 -0.04 3.06 2.95 2hfvA4 TYR 18 HB3 0.02 0.01 0.09 -0.04 2.98 3.06 2hfvA4 TYR 18 HD2 0.01 0.05 0.04 -0.04 7.15 7.21 2hfvA4 TYR 18 HE2 -0.01 0.05 -0.00 -0.04 6.85 6.84 2hfvA4 PHE 19 H 0.08 0.18 0.00 -0.55 8.34 8.05 2hfvA4 PHE 19 HA -0.14 0.18 0.93 -0.75 4.62 4.83 2hfvA4 PHE 19 HB2 -0.05 0.01 0.05 -0.04 3.15 3.12 2hfvA4 PHE 19 HB3 -0.08 -0.00 0.15 -0.04 3.06 3.09 2hfvA4 PHE 19 HD2 -0.07 0.01 -0.04 -0.04 7.28 7.14 2hfvA4 PHE 19 HE2 -0.05 0.01 -0.05 -0.04 7.38 7.25 2hfvA4 PHE 19 HZ -0.05 0.01 -0.04 -0.04 7.32 7.20 2hfvA4 GLN 20 H -0.62 0.32 0.12 -0.55 8.47 7.74 2hfvA4 GLN 20 HA -0.45 0.15 0.74 -0.75 4.36 4.05 2hfvA4 GLN 20 HB2 -0.79 0.06 -0.42 -0.04 2.15 0.97 2hfvA4 GLN 20 HB3 -0.44 -0.06 -0.09 -0.04 2.02 1.39 2hfvA4 GLN 20 HG2 -0.21 0.03 -0.04 -0.04 2.40 2.14 2hfvA4 GLN 20 HG3 -0.28 -0.16 0.01 -0.04 2.39 1.92 2hfvA4 GLN 20 HE21 -0.11 -0.02 -0.01 -0.04 6.97 6.80 2hfvA4 GLN 20 HE22 -0.11 0.03 0.01 -0.04 7.69 7.58 2hfvA4 GLY 21 H -0.35 0.19 0.08 -0.55 8.43 7.80 2hfvA4 GLY 21 HA2 -0.24 0.21 0.96 -0.51 4.01 4.43 2hfvA4 GLY 21 HA3 -0.25 0.06 0.31 -0.51 4.01 3.63 2hfvA4 HIS 22 H -0.04 0.03 -0.02 -0.55 8.41 7.84 2hfvA4 HIS 22 HA -0.01 0.28 0.98 -0.75 4.63 5.13 2hfvA4 HIS 22 HB2 -0.03 -0.06 0.06 -0.04 3.26 3.19 2hfvA4 HIS 22 HB3 -0.01 0.10 0.10 -0.04 3.20 3.36 2hfvA4 HIS 22 HD2 -0.03 0.18 -0.11 -0.04 6.97 6.97 2hfvA4 HIS 22 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 2hfvA4 LEU 23 H 0.04 0.20 0.18 -0.55 8.37 8.25 2hfvA4 LEU 23 HA 0.05 0.26 1.09 -0.75 4.35 5.00 2hfvA4 LEU 23 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.61 2hfvA4 LEU 23 HB3 -0.04 0.07 -0.05 -0.04 1.64 1.57 2hfvA4 LEU 23 HG 0.30 0.03 -0.28 -0.04 1.64 1.66 2hfvA4 LEU 23 HD13 0.07 -0.04 -0.07 -0.04 0.93 0.85 2hfvA4 LEU 23 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 2hfvA4 ARG 24 H -0.03 0.84 0.26 -0.55 8.46 8.98 2hfvA4 ARG 24 HA -0.00 0.15 0.90 -0.75 4.34 4.63 2hfvA4 ARG 24 HB2 0.01 -0.05 -0.13 -0.04 1.90 1.69 2hfvA4 ARG 24 HB3 0.01 0.11 -0.07 -0.04 1.80 1.81 2hfvA4 ARG 24 HG2 0.05 -0.14 -0.57 -0.04 1.67 0.97 2hfvA4 ARG 24 HG3 0.05 -0.01 -0.22 -0.04 1.67 1.45 2hfvA4 ARG 24 HD2 0.04 0.21 -0.18 -0.04 3.22 3.24 2hfvA4 ARG 24 HD3 0.07 -0.08 -0.21 -0.04 3.22 2.97 2hfvA4 GLU 25 H -0.01 0.16 0.10 -0.55 8.60 8.30 2hfvA4 GLU 25 HA -0.02 0.06 0.64 -0.75 4.29 4.21 2hfvA4 GLU 25 HB2 -0.02 0.00 0.05 -0.04 2.09 2.08 2hfvA4 GLU 25 HB3 -0.01 0.03 0.14 -0.04 1.99 2.10 2hfvA4 GLU 25 HG2 -0.01 -0.02 -0.39 -0.04 2.34 1.87 2hfvA4 GLU 25 HG3 -0.01 0.01 -0.16 -0.04 2.34 2.13 2hfvA4 LEU 26 H -0.02 0.72 0.53 -0.55 8.37 9.06 2hfvA4 LEU 26 HA -0.01 0.10 0.51 -0.75 4.35 4.20 2hfvA4 LEU 26 HB2 -0.01 -0.02 0.13 -0.04 1.64 1.70 2hfvA4 LEU 26 HB3 -0.01 -0.02 0.13 -0.04 1.64 1.70 2hfvA4 LEU 26 HG -0.00 -0.02 -0.09 -0.04 1.64 1.49 2hfvA4 LEU 26 HD13 -0.00 -0.02 -0.17 -0.04 0.93 0.70 2hfvA4 LEU 26 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 2hfvA4 LEU 27 H -0.01 0.37 0.28 -0.55 8.37 8.46 2hfvA4 LEU 27 HA -0.02 0.08 0.80 -0.75 4.35 4.46 2hfvA4 LEU 27 HB2 -0.01 0.12 -0.34 -0.04 1.64 1.37 2hfvA4 LEU 27 HB3 -0.01 -0.01 -0.35 -0.04 1.64 1.22 2hfvA4 LEU 27 HG -0.01 -0.02 -0.23 -0.04 1.64 1.35 2hfvA4 LEU 27 HD13 -0.00 -0.00 -0.16 -0.04 0.93 0.73 2hfvA4 LEU 27 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 2hfvA4 ARG 28 H -0.02 0.74 0.21 -0.55 8.46 8.84 2hfvA4 ARG 28 HA -0.01 0.12 0.94 -0.75 4.34 4.64 2hfvA4 ARG 28 HB2 -0.01 -0.01 -0.15 -0.04 1.90 1.69 2hfvA4 ARG 28 HB3 -0.02 0.03 0.06 -0.04 1.80 1.83 2hfvA4 ARG 28 HG2 -0.01 -0.03 -0.29 -0.04 1.67 1.30 2hfvA4 ARG 28 HG3 -0.01 0.08 -0.12 -0.04 1.67 1.58 2hfvA4 ARG 28 HD2 -0.01 0.00 -0.08 -0.04 3.22 3.09 2hfvA4 ARG 28 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.08 2hfvA4 THR 29 H -0.00 0.46 0.23 -0.55 8.28 8.43 2hfvA4 THR 29 HA -0.00 0.19 0.74 -0.75 4.39 4.56 2hfvA4 THR 29 HB 0.00 0.09 -0.19 -0.04 4.32 4.18 2hfvA4 THR 29 HG23 0.00 0.01 -0.15 -0.04 1.22 1.04 2hfvA4 ASN 30 H 0.00 0.07 0.21 -0.55 8.53 8.26 2hfvA4 ASN 30 HA 0.00 0.27 0.92 -0.75 4.76 5.20 2hfvA4 ASN 30 HB2 0.00 0.03 0.10 -0.04 2.88 2.97 2hfvA4 ASN 30 HB3 0.00 0.05 -0.09 -0.04 2.79 2.72 2hfvA4 ASN 30 HD21 0.00 0.00 -0.00 -0.04 7.03 6.99 2hfvA4 ASN 30 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 2hfvA4 ASP 31 H 0.00 -0.03 0.12 -0.55 8.40 7.95 2hfvA4 ASP 31 HA 0.00 0.18 0.70 -0.75 4.63 4.76 2hfvA4 ASP 31 HB2 0.01 0.11 0.11 -0.04 2.71 2.90 2hfvA4 ASP 31 HB3 0.01 -0.01 0.17 -0.04 2.70 2.82 2hfvA4 ALA 32 H -0.00 0.24 0.23 -0.55 8.40 8.33 2hfvA4 ALA 32 HA -0.00 0.15 0.33 -0.75 4.34 4.06 2hfvA4 ALA 32 HB3 -0.00 0.05 0.11 -0.04 1.41 1.52 2hfvA4 VAL 33 H -0.00 0.10 -0.04 -0.55 8.24 7.74 2hfvA4 VAL 33 HA -0.01 0.13 0.34 -0.75 4.13 3.83 2hfvA4 VAL 33 HB -0.00 -0.04 0.06 -0.04 2.12 2.10 2hfvA4 VAL 33 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 2hfvA4 VAL 33 HG23 -0.00 0.02 0.05 -0.04 0.95 0.98 2hfvA4 LEU 34 H -0.00 0.04 -0.28 -0.55 8.37 7.58 2hfvA4 LEU 34 HA -0.01 0.11 0.41 -0.75 4.35 4.11 2hfvA4 LEU 34 HB2 0.00 0.00 0.07 -0.04 1.64 1.68 2hfvA4 LEU 34 HB3 -0.00 0.08 0.05 -0.04 1.64 1.73 2hfvA4 LEU 34 HG -0.00 -0.01 -0.18 -0.04 1.64 1.40 2hfvA4 LEU 34 HD13 0.00 0.01 0.03 -0.04 0.93 0.94 2hfvA4 LEU 34 HD23 0.02 0.00 0.00 -0.04 0.89 0.87 2hfvA4 LEU 35 H -0.01 0.38 -0.27 -0.55 8.37 7.92 2hfvA4 LEU 35 HA -0.03 0.01 0.32 -0.75 4.35 3.89 2hfvA4 LEU 35 HB2 -0.01 0.14 0.11 -0.04 1.64 1.84 2hfvA4 LEU 35 HB3 -0.02 -0.03 -0.07 -0.04 1.64 1.48 2hfvA4 LEU 35 HG -0.01 0.06 -0.05 -0.04 1.64 1.60 2hfvA4 LEU 35 HD13 0.00 0.01 -0.16 -0.04 0.93 0.74 2hfvA4 LEU 35 HD23 -0.00 -0.00 -0.10 -0.04 0.89 0.74 2hfvA4 SER 36 H -0.03 0.48 -0.26 -0.55 8.46 8.10 2hfvA4 SER 36 HA -0.07 0.02 0.40 -0.75 4.49 4.09 2hfvA4 SER 36 HB2 -0.02 0.16 0.14 -0.04 3.95 4.18 2hfvA4 SER 36 HB3 -0.03 -0.03 0.04 -0.04 3.93 3.87 2hfvA4 ALA 37 H -0.03 0.39 -0.27 -0.55 8.40 7.94 2hfvA4 ALA 37 HA -0.03 0.05 0.43 -0.75 4.34 4.04 2hfvA4 ALA 37 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 2hfvA4 VAL 38 H -0.04 0.60 -0.04 -0.55 8.24 8.20 2hfvA4 VAL 38 HA -0.04 0.04 0.37 -0.75 4.13 3.75 2hfvA4 VAL 38 HB -0.06 0.08 0.06 -0.04 2.12 2.17 2hfvA4 VAL 38 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.76 2hfvA4 VAL 38 HG23 -0.02 0.07 -0.02 -0.04 0.95 0.93 2hfvA4 GLY 39 H -0.15 0.62 -0.28 -0.55 8.43 8.08 2hfvA4 GLY 39 HA2 -0.50 -0.04 0.35 -0.51 4.01 3.31 2hfvA4 GLY 39 HA3 -0.44 0.11 0.28 -0.51 4.01 3.46 2hfvA4 ALA 40 H -0.09 0.54 -0.21 -0.55 8.40 8.10 2hfvA4 ALA 40 HA -0.03 -0.00 0.35 -0.75 4.34 3.91 2hfvA4 ALA 40 HB3 -0.03 0.05 0.11 -0.04 1.41 1.49 2hfvA4 LEU 41 H -0.04 0.35 -0.46 -0.55 8.37 7.67 2hfvA4 LEU 41 HA -0.01 0.09 0.48 -0.75 4.35 4.16 2hfvA4 LEU 41 HB2 -0.02 0.10 0.14 -0.04 1.64 1.83 2hfvA4 LEU 41 HB3 -0.00 -0.04 -0.05 -0.04 1.64 1.51 2hfvA4 LEU 41 HG -0.02 0.35 0.05 -0.04 1.64 1.98 2hfvA4 LEU 41 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 2hfvA4 LEU 41 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 2hfvA4 LEU 42 H -0.02 0.62 -0.01 -0.55 8.37 8.41 2hfvA4 LEU 42 HA 0.03 0.06 0.31 -0.75 4.35 3.99 2hfvA4 LEU 42 HB2 0.05 0.04 -0.03 -0.04 1.64 1.67 2hfvA4 LEU 42 HB3 0.06 0.01 -0.20 -0.04 1.64 1.47 2hfvA4 LEU 42 HG -0.01 0.27 0.04 -0.04 1.64 1.90 2hfvA4 LEU 42 HD13 0.03 -0.00 -0.15 -0.04 0.93 0.77 2hfvA4 LEU 42 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2hfvA4 ASP 43 H 0.03 0.67 -0.15 -0.55 8.40 8.41 2hfvA4 ASP 43 HA 0.08 -0.06 0.47 -0.75 4.63 4.37 2hfvA4 ASP 43 HB2 0.04 0.15 0.10 -0.04 2.71 2.96 2hfvA4 ASP 43 HB3 0.06 0.01 -0.01 -0.04 2.70 2.72 2hfvA4 GLY 44 H 0.02 0.34 -0.39 -0.55 8.43 7.85 2hfvA4 GLY 44 HA2 0.02 0.03 0.43 -0.51 4.01 3.98 2hfvA4 GLY 44 HA3 0.01 0.13 0.35 -0.51 4.01 3.99 2hfvA4 ALA 45 H 0.02 0.33 -0.36 -0.55 8.40 7.84 2hfvA4 ALA 45 HA 0.02 0.15 0.61 -0.75 4.34 4.36 2hfvA4 ALA 45 HB3 0.02 -0.02 0.07 -0.04 1.41 1.45 2hfvA4 ASP 46 H 0.03 0.30 -0.74 -0.55 8.40 7.44 2hfvA4 ASP 46 HA 0.04 0.04 0.25 -0.75 4.63 4.20 2hfvA4 ASP 46 HB2 0.02 0.02 -0.12 -0.04 2.71 2.59 2hfvA4 ASP 46 HB3 0.03 0.16 -0.02 -0.04 2.70 2.82 2hfvA4 ILE 47 H 0.05 0.49 -0.20 -0.55 8.25 8.04 2hfvA4 ILE 47 HA 0.07 0.09 0.61 -0.75 4.18 4.20 2hfvA4 ILE 47 HB 0.05 -0.06 0.10 -0.04 1.89 1.94 2hfvA4 ILE 47 HG12 0.04 -0.01 -0.05 -0.04 1.49 1.43 2hfvA4 ILE 47 HG13 0.04 0.04 -0.17 -0.04 1.21 1.07 2hfvA4 ILE 47 HG23 0.04 -0.00 -0.02 -0.04 0.93 0.91 2hfvA4 ILE 47 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.79 2hfvA4 GLY 48 H 0.07 0.21 -0.21 -0.55 8.43 7.96 2hfvA4 GLY 48 HA2 0.06 -0.04 0.26 -0.51 4.01 3.78 2hfvA4 GLY 48 HA3 0.06 0.20 0.61 -0.51 4.01 4.36 2hfvA4 HIS 49 H -0.08 0.18 0.04 -0.55 8.41 8.00 2hfvA4 HIS 49 HA -0.04 0.26 0.92 -0.75 4.63 5.01 2hfvA4 HIS 49 HB2 -0.02 0.02 -0.10 -0.04 3.26 3.12 2hfvA4 HIS 49 HB3 -0.01 -0.01 -0.15 -0.04 3.20 2.98 2hfvA4 HIS 49 HD2 -0.01 -0.03 -0.14 -0.04 6.97 6.75 2hfvA4 HIS 49 HE1 0.00 0.04 0.01 -0.04 7.75 7.76 2hfvA4 LEU 50 H -0.05 0.51 0.10 -0.55 8.37 8.39 2hfvA4 LEU 50 HA -0.10 0.08 1.00 -0.75 4.35 4.57 2hfvA4 LEU 50 HB2 -0.08 0.13 0.28 -0.04 1.64 1.93 2hfvA4 LEU 50 HB3 -0.05 -0.02 0.06 -0.04 1.64 1.59 2hfvA4 LEU 50 HG -0.12 0.03 -0.14 -0.04 1.64 1.37 2hfvA4 LEU 50 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.80 2hfvA4 LEU 50 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.72 2hfvA4 VAL 51 H -0.01 0.11 0.04 -0.55 8.24 7.83 2hfvA4 VAL 51 HA 0.02 0.72 0.96 -0.75 4.13 5.08 2hfvA4 VAL 51 HB 0.05 0.02 -0.18 -0.04 2.12 1.96 2hfvA4 VAL 51 HG13 0.13 -0.02 -0.31 -0.04 0.97 0.73 2hfvA4 VAL 51 HG23 0.10 -0.00 -0.10 -0.04 0.95 0.90 2hfvA4 LEU 52 H -0.01 -0.09 0.07 -0.55 8.37 7.80 2hfvA4 LEU 52 HA -0.01 -0.10 0.39 -0.75 4.35 3.88 2hfvA4 LEU 52 HB2 -0.01 -0.03 -0.19 -0.04 1.64 1.37 2hfvA4 LEU 52 HB3 -0.01 0.29 0.08 -0.04 1.64 1.96 2hfvA4 LEU 52 HG -0.01 -0.05 -0.23 -0.04 1.64 1.32 2hfvA4 LEU 52 HD13 -0.01 -0.03 0.04 -0.04 0.93 0.89 2hfvA4 LEU 52 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 2hfvA4 ASP 53 H 0.00 0.06 0.09 -0.55 8.40 8.00 2hfvA4 ASP 53 HA 0.01 0.15 0.44 -0.75 4.63 4.47 2hfvA4 ASP 53 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 2hfvA4 ASP 53 HB3 0.00 -0.11 0.16 -0.04 2.70 2.71 2hfvA4 GLN 54 H -0.00 0.01 -0.04 -0.55 8.47 7.89 2hfvA4 GLN 54 HA -0.00 -0.00 0.23 -0.75 4.36 3.83 2hfvA4 GLN 54 HB2 -0.00 -0.05 -0.17 -0.04 2.15 1.89 2hfvA4 GLN 54 HB3 -0.00 0.21 -0.04 -0.04 2.02 2.15 2hfvA4 GLN 54 HG2 -0.00 -0.08 0.01 -0.04 2.40 2.29 2hfvA4 GLN 54 HG3 -0.00 -0.02 -0.01 -0.04 2.39 2.32 2hfvA4 GLN 54 HE21 -0.00 -0.05 0.00 -0.04 6.97 6.88 2hfvA4 GLN 54 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 2hfvA4 ASN 55 H -0.00 0.03 -0.23 -0.55 8.53 7.79 2hfvA4 ASN 55 HA 0.00 0.21 0.56 -0.75 4.76 4.78 2hfvA4 ASN 55 HB2 0.00 -0.00 -0.05 -0.04 2.88 2.79 2hfvA4 ASN 55 HB3 0.00 -0.02 0.13 -0.04 2.79 2.86 2hfvA4 ASN 55 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.93 2hfvA4 ASN 55 HD22 0.00 0.01 -0.06 -0.04 7.74 7.65 2hfvA4 MET 56 H -0.00 0.48 -0.03 -0.55 8.47 8.37 2hfvA4 MET 56 HA -0.00 0.15 0.69 -0.75 4.52 4.61 2hfvA4 MET 56 HB2 -0.00 0.00 0.10 -0.04 2.15 2.21 2hfvA4 MET 56 HB3 -0.00 0.01 -0.02 -0.04 2.03 1.98 2hfvA4 MET 56 HG2 -0.00 0.00 -0.11 -0.04 2.63 2.48 2hfvA4 MET 56 HG3 -0.00 -0.02 -0.24 -0.04 2.56 2.26 2hfvA4 MET 56 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.03 2hfvA4 SER 57 H -0.00 0.15 0.04 -0.55 8.46 8.10 2hfvA4 SER 57 HA -0.00 0.16 0.61 -0.75 4.49 4.51 2hfvA4 SER 57 HB2 -0.00 0.04 0.21 -0.04 3.95 4.16 2hfvA4 SER 57 HB3 -0.00 0.02 0.08 -0.04 3.93 3.98 2hfvA4 ILE 58 H -0.00 0.49 -0.17 -0.55 8.25 8.01 2hfvA4 ILE 58 HA 0.00 0.08 0.50 -0.75 4.18 4.01 2hfvA4 ILE 58 HB 0.00 0.06 -0.07 -0.04 1.89 1.84 2hfvA4 ILE 58 HG12 0.00 0.01 -0.03 -0.04 1.49 1.43 2hfvA4 ILE 58 HG13 0.00 -0.07 -0.18 -0.04 1.21 0.92 2hfvA4 ILE 58 HG23 -0.00 0.04 0.10 -0.04 0.93 1.03 2hfvA4 ILE 58 HD13 0.00 0.00 -0.10 -0.04 0.88 0.74 2hfvA4 LEU 59 H -0.00 0.42 0.03 -0.55 8.37 8.27 2hfvA4 LEU 59 HA -0.00 0.11 0.73 -0.75 4.35 4.44 2hfvA4 LEU 59 HB2 -0.00 0.02 -0.25 -0.04 1.64 1.38 2hfvA4 LEU 59 HB3 -0.00 0.02 0.08 -0.04 1.64 1.70 2hfvA4 LEU 59 HG -0.00 0.02 -0.06 -0.04 1.64 1.56 2hfvA4 LEU 59 HD13 -0.00 -0.02 -0.32 -0.04 0.93 0.55 2hfvA4 LEU 59 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.86 2hfvA4 GLU 60 H 0.00 0.19 -0.05 -0.55 8.60 8.19 2hfvA4 GLU 60 HA 0.00 0.10 0.35 -0.75 4.29 3.99 2hfvA4 GLU 60 HB2 0.00 0.06 -0.02 -0.04 2.09 2.10 2hfvA4 GLU 60 HB3 0.00 -0.09 0.09 -0.04 1.99 1.95 2hfvA4 GLU 60 HG2 0.00 -0.02 -0.61 -0.04 2.34 1.67 2hfvA4 GLU 60 HG3 0.00 0.09 -0.31 -0.04 2.34 2.08 2hfvA4 GLY 61 H 0.00 0.14 -0.03 -0.55 8.43 8.00 2hfvA4 GLY 61 HA2 0.00 0.06 0.36 -0.51 4.01 3.92 2hfvA4 GLY 61 HA3 0.00 0.08 0.50 -0.51 4.01 4.08 2hfvA4 SER 62 H 0.00 0.30 0.27 -0.55 8.46 8.48 2hfvA4 SER 62 HA 0.00 0.23 0.85 -0.75 4.49 4.81 2hfvA4 SER 62 HB2 0.00 -0.07 0.14 -0.04 3.95 3.98 2hfvA4 SER 62 HB3 0.00 0.03 0.03 -0.04 3.93 3.95 2hfvA4 LEU 63 H 0.00 -0.02 0.24 -0.55 8.37 8.04 2hfvA4 LEU 63 HA 0.00 0.25 0.91 -0.75 4.35 4.76 2hfvA4 LEU 63 HB2 0.00 -0.05 0.04 -0.04 1.64 1.59 2hfvA4 LEU 63 HB3 0.00 0.05 -0.03 -0.04 1.64 1.62 2hfvA4 LEU 63 HG 0.00 -0.09 -0.19 -0.04 1.64 1.32 2hfvA4 LEU 63 HD13 0.00 0.00 -0.03 -0.04 0.93 0.87 2hfvA4 LEU 63 HD23 0.00 0.06 -0.08 -0.04 0.89 0.83 2hfvA4 GLY 64 H 0.00 0.06 0.32 -0.55 8.43 8.27 2hfvA4 GLY 64 HA2 0.00 0.42 0.53 -0.51 4.01 4.45 2hfvA4 GLY 64 HA3 0.00 0.10 0.83 -0.51 4.01 4.44 2hfvA4 VAL 65 H 0.00 0.17 0.18 -0.55 8.24 8.04 2hfvA4 VAL 65 HA 0.00 0.10 0.34 -0.75 4.13 3.82 2hfvA4 VAL 65 HB 0.00 0.02 0.25 -0.04 2.12 2.36 2hfvA4 VAL 65 HG13 0.00 0.01 -0.08 -0.04 0.97 0.85 2hfvA4 VAL 65 HG23 0.00 -0.02 0.06 -0.04 0.95 0.95 2hfvA4 ILE 66 H 0.00 0.35 0.24 -0.55 8.25 8.29 2hfvA4 ILE 66 HA 0.00 0.22 0.92 -0.75 4.18 4.56 2hfvA4 ILE 66 HB 0.00 -0.04 0.17 -0.04 1.89 1.98 2hfvA4 ILE 66 HG12 0.00 -0.09 -0.07 -0.04 1.49 1.30 2hfvA4 ILE 66 HG13 0.00 0.07 -0.05 -0.04 1.21 1.19 2hfvA4 ILE 66 HG23 0.00 0.02 -0.14 -0.04 0.93 0.77 2hfvA4 ILE 66 HD13 0.00 -0.04 -0.30 -0.04 0.88 0.50 2hfvA4 PRO 67 HA 0.00 0.04 0.52 -0.51 4.44 4.50 2hfvA4 PRO 67 HB2 -0.00 0.01 0.08 -0.04 2.28 2.33 2hfvA4 PRO 67 HB3 -0.00 -0.01 -0.02 -0.04 2.02 1.95 2hfvA4 PRO 67 HG2 -0.00 0.02 0.06 -0.04 2.03 2.06 2hfvA4 PRO 67 HG3 -0.00 -0.02 -0.04 -0.04 2.03 1.93 2hfvA4 PRO 67 HD2 -0.00 0.09 0.17 -0.04 3.68 3.90 2hfvA4 PRO 67 HD3 -0.00 0.42 -0.02 -0.04 3.65 4.00 2hfvA4 ARG 68 H 0.00 0.15 0.31 -0.55 8.46 8.38 2hfvA4 ARG 68 HA 0.00 0.26 0.77 -0.75 4.34 4.61 2hfvA4 ARG 68 HB2 0.01 -0.11 0.10 -0.04 1.90 1.86 2hfvA4 ARG 68 HB3 0.02 -0.06 -0.09 -0.04 1.80 1.63 2hfvA4 ARG 68 HG2 0.01 0.33 -0.03 -0.04 1.67 1.94 2hfvA4 ARG 68 HG3 0.01 0.14 -0.02 -0.04 1.67 1.75 2hfvA4 ARG 68 HD2 0.01 -0.07 -0.03 -0.04 3.22 3.09 2hfvA4 ARG 68 HD3 0.02 -0.12 -0.18 -0.04 3.22 2.90 2hfvA4 ARG 69 H 0.00 0.46 0.32 -0.55 8.46 8.70 2hfvA4 ARG 69 HA -0.00 0.10 1.00 -0.75 4.34 4.69 2hfvA4 ARG 69 HB2 -0.01 0.03 0.11 -0.04 1.90 1.99 2hfvA4 ARG 69 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.71 2hfvA4 ARG 69 HG2 -0.01 -0.06 -0.14 -0.04 1.67 1.42 2hfvA4 ARG 69 HG3 -0.00 0.11 -0.38 -0.04 1.67 1.36 2hfvA4 ARG 69 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 2hfvA4 ARG 69 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 2hfvA4 VAL 70 H -0.00 0.65 0.34 -0.55 8.24 8.68 2hfvA4 VAL 70 HA 0.02 0.20 0.53 -0.75 4.13 4.13 2hfvA4 VAL 70 HB 0.00 -0.15 0.22 -0.04 2.12 2.15 2hfvA4 VAL 70 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 2hfvA4 VAL 70 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 2hfvA4 LEU 71 H -0.02 0.82 0.36 -0.55 8.37 8.99 2hfvA4 LEU 71 HA -0.04 0.12 1.16 -0.75 4.35 4.84 2hfvA4 LEU 71 HB2 -0.06 0.08 0.15 -0.04 1.64 1.77 2hfvA4 LEU 71 HB3 -0.07 -0.00 -0.12 -0.04 1.64 1.40 2hfvA4 LEU 71 HG -0.03 -0.09 -0.27 -0.04 1.64 1.21 2hfvA4 LEU 71 HD13 -0.02 -0.01 -0.30 -0.04 0.93 0.56 2hfvA4 LEU 71 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.67 2hfvA4 VAL 72 H -0.06 0.55 0.33 -0.55 8.24 8.50 2hfvA4 VAL 72 HA -0.23 0.27 0.90 -0.75 4.13 4.31 2hfvA4 VAL 72 HB -0.03 -0.08 0.15 -0.04 2.12 2.12 2hfvA4 VAL 72 HG13 -0.02 0.03 -0.11 -0.04 0.97 0.84 2hfvA4 VAL 72 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 2hfvA4 HIS 73 H -0.05 0.19 0.18 -0.55 8.41 8.18 2hfvA4 HIS 73 HA 0.00 0.34 1.10 -0.75 4.63 5.32 2hfvA4 HIS 73 HB2 -0.02 -0.02 0.15 -0.04 3.26 3.33 2hfvA4 HIS 73 HB3 -0.04 -0.01 0.20 -0.04 3.20 3.31 2hfvA4 HIS 73 HD2 -0.01 0.18 0.09 -0.04 6.97 7.18 2hfvA4 HIS 73 HE1 -0.02 -0.01 -0.09 -0.04 7.75 7.58 2hfvA4 GLU 74 H 0.09 0.65 0.24 -0.55 8.60 9.03 2hfvA4 GLU 74 HA 0.08 0.05 0.46 -0.75 4.29 4.13 2hfvA4 GLU 74 HB2 -0.12 0.07 -0.13 -0.04 2.09 1.87 2hfvA4 GLU 74 HB3 -0.06 0.04 0.01 -0.04 1.99 1.94 2hfvA4 GLU 74 HG2 0.06 0.14 -0.10 -0.04 2.34 2.41 2hfvA4 GLU 74 HG3 -0.04 -0.13 -0.03 -0.04 2.34 2.10 2hfvA4 ASP 75 H 0.04 0.07 -0.29 -0.55 8.40 7.66 2hfvA4 ASP 75 HA -0.03 0.11 0.44 -0.75 4.63 4.39 2hfvA4 ASP 75 HB2 -0.08 0.05 0.18 -0.04 2.71 2.82 2hfvA4 ASP 75 HB3 0.07 -0.04 0.09 -0.04 2.70 2.77 2hfvA4 ASP 76 H 0.08 0.33 -0.39 -0.55 8.40 7.87 2hfvA4 ASP 76 HA 0.07 0.19 0.85 -0.75 4.63 4.98 2hfvA4 ASP 76 HB2 0.06 0.10 -0.16 -0.04 2.71 2.67 2hfvA4 ASP 76 HB3 0.05 -0.03 0.11 -0.04 2.70 2.79 2hfvA4 LEU 77 H 0.10 0.41 -0.12 -0.55 8.37 8.21 2hfvA4 LEU 77 HA 0.04 0.07 0.31 -0.75 4.35 4.02 2hfvA4 LEU 77 HB2 0.10 0.04 0.18 -0.04 1.64 1.92 2hfvA4 LEU 77 HB3 0.07 0.01 0.04 -0.04 1.64 1.72 2hfvA4 LEU 77 HG 0.06 0.02 -0.07 -0.04 1.64 1.61 2hfvA4 LEU 77 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.83 2hfvA4 LEU 77 HD23 0.03 -0.01 -0.22 -0.04 0.89 0.65 2hfvA4 ALA 78 H 0.04 0.17 -0.12 -0.55 8.40 7.95 2hfvA4 ALA 78 HA 0.00 0.12 0.41 -0.75 4.34 4.11 2hfvA4 ALA 78 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 2hfvA4 GLY 79 H 0.03 0.06 -0.30 -0.55 8.43 7.67 2hfvA4 GLY 79 HA2 0.01 0.07 0.38 -0.51 4.01 3.96 2hfvA4 GLY 79 HA3 0.02 0.11 0.29 -0.51 4.01 3.93 2hfvA4 ALA 80 H 0.02 0.77 -0.03 -0.55 8.40 8.62 2hfvA4 ALA 80 HA 0.01 0.01 0.35 -0.75 4.34 3.97 2hfvA4 ALA 80 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 2hfvA4 ARG 81 H 0.01 0.40 -0.38 -0.55 8.46 7.94 2hfvA4 ARG 81 HA 0.01 -0.00 0.35 -0.75 4.34 3.94 2hfvA4 ARG 81 HB2 0.00 0.15 0.20 -0.04 1.90 2.21 2hfvA4 ARG 81 HB3 0.00 -0.03 -0.00 -0.04 1.80 1.73 2hfvA4 ARG 81 HG2 0.00 -0.07 0.02 -0.04 1.67 1.59 2hfvA4 ARG 81 HG3 0.01 0.18 0.09 -0.04 1.67 1.91 2hfvA4 ARG 81 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2hfvA4 ARG 81 HD3 0.00 -0.02 -0.06 -0.04 3.22 3.11 2hfvA4 ARG 82 H 0.01 0.51 -0.07 -0.55 8.46 8.35 2hfvA4 ARG 82 HA 0.00 0.02 0.40 -0.75 4.34 4.01 2hfvA4 ARG 82 HB2 0.00 0.11 0.18 -0.04 1.90 2.15 2hfvA4 ARG 82 HB3 0.00 -0.01 0.00 -0.04 1.80 1.75 2hfvA4 ARG 82 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 2hfvA4 ARG 82 HG3 -0.00 0.04 0.06 -0.04 1.67 1.73 2hfvA4 ARG 82 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.17 2hfvA4 ARG 82 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 2hfvA4 LEU 83 H 0.01 0.64 -0.17 -0.55 8.37 8.30 2hfvA4 LEU 83 HA 0.01 0.03 0.39 -0.75 4.35 4.02 2hfvA4 LEU 83 HB2 0.01 0.06 0.06 -0.04 1.64 1.73 2hfvA4 LEU 83 HB3 0.01 0.07 0.13 -0.04 1.64 1.80 2hfvA4 LEU 83 HG 0.00 -0.04 -0.22 -0.04 1.64 1.34 2hfvA4 LEU 83 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 2hfvA4 LEU 83 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.72 2hfvA4 LEU 84 H 0.01 0.68 -0.13 -0.55 8.37 8.38 2hfvA4 LEU 84 HA 0.00 0.02 0.44 -0.75 4.35 4.06 2hfvA4 LEU 84 HB2 0.00 0.22 0.11 -0.04 1.64 1.93 2hfvA4 LEU 84 HB3 0.01 -0.11 -0.12 -0.04 1.64 1.38 2hfvA4 LEU 84 HG -0.00 -0.06 -0.04 -0.04 1.64 1.50 2hfvA4 LEU 84 HD13 0.00 0.04 -0.05 -0.04 0.93 0.88 2hfvA4 LEU 84 HD23 -0.00 -0.02 -0.11 -0.04 0.89 0.72 2hfvA4 THR 85 H 0.01 0.51 -0.25 -0.55 8.28 7.99 2hfvA4 THR 85 HA 0.01 -0.03 0.50 -0.75 4.39 4.11 2hfvA4 THR 85 HB 0.01 0.08 0.20 -0.04 4.32 4.57 2hfvA4 THR 85 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 2hfvA4 ASP 86 H 0.00 0.69 -0.05 -0.55 8.40 8.50 2hfvA4 ASP 86 HA 0.00 0.04 0.38 -0.75 4.63 4.30 2hfvA4 ASP 86 HB2 0.00 -0.01 0.11 -0.04 2.71 2.78 2hfvA4 ASP 86 HB3 0.00 0.09 0.11 -0.04 2.70 2.87 2hfvA4 ALA 87 H 0.00 0.29 -0.40 -0.55 8.40 7.74 2hfvA4 ALA 87 HA -0.00 0.06 0.44 -0.75 4.34 4.08 2hfvA4 ALA 87 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 2hfvA4 GLY 88 H 0.00 0.34 -0.50 -0.55 8.43 7.73 2hfvA4 GLY 88 HA2 0.00 0.12 0.33 -0.51 4.01 3.94 2hfvA4 GLY 88 HA3 -0.00 0.16 0.68 -0.51 4.01 4.34 2hfvA4 LEU 89 H 0.01 0.16 -0.37 -0.55 8.37 7.62 2hfvA4 LEU 89 HA 0.02 0.15 0.42 -0.75 4.35 4.19 2hfvA4 LEU 89 HB2 0.02 -0.11 0.12 -0.04 1.64 1.63 2hfvA4 LEU 89 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 2hfvA4 LEU 89 HG 0.00 0.06 -0.04 -0.04 1.64 1.62 2hfvA4 LEU 89 HD13 0.01 -0.01 -0.23 -0.04 0.93 0.66 2hfvA4 LEU 89 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.78 2hfvA4 ALA 90 H 0.02 0.17 -0.62 -0.55 8.40 7.43 2hfvA4 ALA 90 HA 0.03 -0.06 0.45 -0.75 4.34 4.01 2hfvA4 ALA 90 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 2hfvA4 HIS 91 H 0.06 0.10 0.36 -0.55 8.41 8.39 2hfvA4 HIS 91 HA -0.00 0.13 0.52 -0.75 4.63 4.53 2hfvA4 HIS 91 HB2 -0.00 0.19 -0.19 -0.04 3.26 3.22 2hfvA4 HIS 91 HB3 -0.00 -0.04 -0.11 -0.04 3.20 3.01 2hfvA4 HIS 91 HD2 -0.00 -0.05 -0.12 -0.04 6.97 6.75 2hfvA4 HIS 91 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.71 2hfvA4 GLU 92 H 0.06 0.27 0.25 -0.55 8.60 8.63 2hfvA4 GLU 92 HA -0.09 0.20 0.61 -0.75 4.29 4.27 2hfvA4 GLU 92 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 2hfvA4 GLU 92 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 2hfvA4 GLU 92 HG2 0.09 0.02 0.06 -0.04 2.34 2.47 2hfvA4 GLU 92 HG3 0.03 -0.09 0.03 -0.04 2.34 2.27 2hfvA4 LEU 93 H -0.04 -0.08 -0.58 -0.55 8.37 7.13 2hfvA4 LEU 93 HA -0.02 0.08 0.54 -0.75 4.35 4.20 2hfvA4 LEU 93 HB2 -0.02 -0.01 -0.00 -0.04 1.64 1.56 2hfvA4 LEU 93 HB3 -0.02 0.05 -0.01 -0.04 1.64 1.62 2hfvA4 LEU 93 HG -0.00 0.07 -0.09 -0.04 1.64 1.58 2hfvA4 LEU 93 HD13 0.01 -0.06 -0.02 -0.04 0.93 0.82 2hfvA4 LEU 93 HD23 0.00 0.02 -0.05 -0.04 0.89 0.82 2hfvA4 ARG 94 H -0.02 0.73 0.17 -0.55 8.46 8.78 2hfvA4 ARG 94 HA -0.03 0.20 0.91 -0.75 4.34 4.66 2hfvA4 ARG 94 HB2 -0.02 -0.05 -0.10 -0.04 1.90 1.69 2hfvA4 ARG 94 HB3 -0.02 -0.06 0.11 -0.04 1.80 1.79 2hfvA4 ARG 94 HG2 -0.02 -0.03 -0.05 -0.04 1.67 1.53 2hfvA4 ARG 94 HG3 -0.03 -0.00 0.01 -0.04 1.67 1.61 2hfvA4 ARG 94 HD2 -0.05 0.23 -0.62 -0.04 3.22 2.74 2hfvA4 ARG 94 HD3 -0.03 -0.08 -0.04 -0.04 3.22 3.02 2hfvA4 SER 95 H -0.02 0.26 -0.20 -0.55 8.46 7.95 2hfvA4 SER 95 HA -0.00 0.18 0.44 -0.75 4.49 4.34 2hfvA4 SER 95 HB2 -0.00 0.02 0.17 -0.04 3.95 4.10 2hfvA4 SER 95 HB3 -0.01 0.00 0.04 -0.04 3.93 3.93 2hfvA4 ASP 96 H -0.01 0.32 -0.99 -0.55 8.40 7.17 2hfvA4 ASP 96 HA -0.01 0.14 0.44 -0.75 4.63 4.45 2hfvA4 ASP 96 HB2 -0.01 0.03 -0.05 -0.04 2.71 2.64 2hfvA4 ASP 96 HB3 -0.01 0.00 0.11 -0.04 2.70 2.76 2hfvA4 ASP 97 H -0.00 0.14 -0.57 -0.55 8.40 7.41 2hfvA4 ASP 97 HA 0.00 0.21 0.62 -0.75 4.63 4.71 2hfvA4 ASP 97 HB2 -0.00 0.02 0.02 -0.04 2.71 2.70 2hfvA4 ASP 97 HB3 0.00 0.02 0.05 -0.04 2.70 2.74