============================================================================= 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 23.205 20.700 30.120 -99.200 -91.000 HIS 6 0.900 23.453 24.785 22.944 -99.200 -91.000 HIS 7 0.900 23.349 16.454 20.027 -99.200 -91.000 HIS 8 0.900 15.986 20.073 18.729 -99.200 -91.000 HIS 9 0.900 21.928 23.581 13.414 -99.200 -91.000 HIS 10 0.900 20.033 15.888 12.326 -99.200 -91.000 TYR 18 0.840 10.288 16.060 -6.415 -99.200 -91.000 PHE 19 1.000 5.583 23.315 -8.996 -99.200 -91.000 HIS 22 0.900 1.060 11.525 -11.831 -99.200 -91.000 HIS 49 0.900 -7.048 5.974 1.743 -99.200 -91.000 HIS 73 0.900 -2.184 13.815 -3.040 -99.200 -91.000 HIS 91 0.900 8.623 -5.075 7.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hfvA12 MET 1 HA 0.01 -0.09 0.23 -0.75 4.52 3.91 2hfvA12 MET 1 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 2hfvA12 MET 1 HB3 0.01 -0.01 0.12 -0.04 2.03 2.10 2hfvA12 MET 1 HG2 0.00 -0.00 -0.24 -0.04 2.63 2.35 2hfvA12 MET 1 HG3 0.00 -0.01 -0.04 -0.04 2.56 2.47 2hfvA12 MET 1 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.02 2hfvA12 GLY 2 H 0.02 0.16 0.09 -0.55 8.43 8.15 2hfvA12 GLY 2 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.79 2hfvA12 GLY 2 HA3 0.01 0.15 0.55 -0.51 4.01 4.21 2hfvA12 SER 3 H -0.03 0.18 0.00 -0.55 8.46 8.07 2hfvA12 SER 3 HA -0.04 0.13 0.68 -0.75 4.49 4.51 2hfvA12 SER 3 HB2 -0.13 -0.01 0.14 -0.04 3.95 3.91 2hfvA12 SER 3 HB3 -0.42 0.04 0.10 -0.04 3.93 3.60 2hfvA12 SER 4 H 0.02 0.21 -0.04 -0.55 8.46 8.11 2hfvA12 SER 4 HA -0.02 0.21 0.94 -0.75 4.49 4.87 2hfvA12 SER 4 HB2 0.05 0.02 0.18 -0.04 3.95 4.16 2hfvA12 SER 4 HB3 0.02 0.02 0.05 -0.04 3.93 3.97 2hfvA12 HIS 5 H -0.24 0.36 -0.28 -0.55 8.41 7.70 2hfvA12 HIS 5 HA -0.05 0.09 0.56 -0.75 4.63 4.48 2hfvA12 HIS 5 HB2 -0.01 0.02 -0.02 -0.04 3.26 3.21 2hfvA12 HIS 5 HB3 -0.01 0.11 -0.06 -0.04 3.20 3.20 2hfvA12 HIS 5 HD2 0.03 0.00 -0.12 -0.04 6.97 6.85 2hfvA12 HIS 5 HE1 0.01 0.08 0.04 -0.04 7.75 7.84 2hfvA12 HIS 6 H -0.20 0.27 0.15 -0.55 8.41 8.09 2hfvA12 HIS 6 HA 0.11 0.16 0.71 -0.75 4.63 4.86 2hfvA12 HIS 6 HB2 0.07 -0.03 0.02 -0.04 3.26 3.28 2hfvA12 HIS 6 HB3 0.02 0.10 -0.15 -0.04 3.20 3.12 2hfvA12 HIS 6 HD2 0.06 -0.05 -0.19 -0.04 6.97 6.74 2hfvA12 HIS 6 HE1 0.02 0.02 -0.05 -0.04 7.75 7.69 2hfvA12 HIS 7 H 0.27 0.20 -0.03 -0.55 8.41 8.30 2hfvA12 HIS 7 HA 0.12 0.10 0.58 -0.75 4.63 4.68 2hfvA12 HIS 7 HB2 0.04 0.09 -0.17 -0.04 3.26 3.19 2hfvA12 HIS 7 HB3 0.08 0.00 0.10 -0.04 3.20 3.34 2hfvA12 HIS 7 HD2 0.03 0.04 0.06 -0.04 6.97 7.04 2hfvA12 HIS 7 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.67 2hfvA12 HIS 8 H 0.17 0.20 -0.10 -0.55 8.41 8.13 2hfvA12 HIS 8 HA -0.02 0.14 0.69 -0.75 4.63 4.69 2hfvA12 HIS 8 HB2 0.07 0.04 -0.23 -0.04 3.26 3.10 2hfvA12 HIS 8 HB3 0.06 -0.00 0.14 -0.04 3.20 3.35 2hfvA12 HIS 8 HD2 0.04 -0.01 0.03 -0.04 6.97 6.98 2hfvA12 HIS 8 HE1 0.03 0.01 0.00 -0.04 7.75 7.75 2hfvA12 HIS 9 H -0.08 0.23 -0.07 -0.55 8.41 7.93 2hfvA12 HIS 9 HA -0.08 -0.01 0.45 -0.75 4.63 4.23 2hfvA12 HIS 9 HB2 0.04 0.24 0.07 -0.04 3.26 3.57 2hfvA12 HIS 9 HB3 0.02 -0.03 -0.02 -0.04 3.20 3.13 2hfvA12 HIS 9 HD2 -0.00 0.02 0.08 -0.04 6.97 7.02 2hfvA12 HIS 9 HE1 0.01 0.01 -0.08 -0.04 7.75 7.65 2hfvA12 HIS 10 H -0.33 0.01 0.15 -0.55 8.41 7.70 2hfvA12 HIS 10 HA -0.31 0.13 0.16 -0.75 4.63 3.86 2hfvA12 HIS 10 HB2 -0.10 0.03 0.21 -0.04 3.26 3.35 2hfvA12 HIS 10 HB3 -0.14 0.14 0.01 -0.04 3.20 3.16 2hfvA12 HIS 10 HD2 -0.18 -0.08 -0.16 -0.04 6.97 6.50 2hfvA12 HIS 10 HE1 -0.05 0.02 -0.03 -0.04 7.75 7.65 2hfvA12 SER 11 H -0.45 -0.06 0.15 -0.55 8.46 7.55 2hfvA12 SER 11 HA -0.32 0.13 0.60 -0.75 4.49 4.14 2hfvA12 SER 11 HB2 -0.17 0.01 0.20 -0.04 3.95 3.95 2hfvA12 SER 11 HB3 -0.15 0.04 0.04 -0.04 3.93 3.81 2hfvA12 SER 12 H -0.13 0.35 0.20 -0.55 8.46 8.33 2hfvA12 SER 12 HA -0.05 0.01 0.52 -0.75 4.49 4.21 2hfvA12 SER 12 HB2 -0.04 0.05 -0.05 -0.04 3.95 3.87 2hfvA12 SER 12 HB3 -0.02 -0.02 0.00 -0.04 3.93 3.85 2hfvA12 GLY 13 H -0.02 0.05 0.10 -0.55 8.43 8.02 2hfvA12 GLY 13 HA2 -0.00 0.04 0.24 -0.51 4.01 3.77 2hfvA12 GLY 13 HA3 -0.01 0.28 1.00 -0.51 4.01 4.78 2hfvA12 ARG 14 H -0.01 0.06 0.09 -0.55 8.46 8.05 2hfvA12 ARG 14 HA 0.01 0.18 0.98 -0.75 4.34 4.75 2hfvA12 ARG 14 HB2 -0.01 -0.03 0.17 -0.04 1.90 2.00 2hfvA12 ARG 14 HB3 0.00 0.06 0.09 -0.04 1.80 1.90 2hfvA12 ARG 14 HG2 -0.01 0.06 0.03 -0.04 1.67 1.70 2hfvA12 ARG 14 HG3 -0.02 -0.04 -0.14 -0.04 1.67 1.43 2hfvA12 ARG 14 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2hfvA12 ARG 14 HD3 -0.01 0.02 0.00 -0.04 3.22 3.19 2hfvA12 GLU 15 H 0.02 0.23 -0.03 -0.55 8.60 8.27 2hfvA12 GLU 15 HA 0.03 0.24 0.81 -0.75 4.29 4.61 2hfvA12 GLU 15 HB2 0.02 0.02 -0.04 -0.04 2.09 2.05 2hfvA12 GLU 15 HB3 0.02 0.02 0.10 -0.04 1.99 2.09 2hfvA12 GLU 15 HG2 0.02 0.09 -0.10 -0.04 2.34 2.31 2hfvA12 GLU 15 HG3 0.01 -0.12 -0.36 -0.04 2.34 1.83 2hfvA12 ASN 16 H 0.05 -0.01 0.08 -0.55 8.53 8.10 2hfvA12 ASN 16 HA 0.13 0.15 0.79 -0.75 4.76 5.08 2hfvA12 ASN 16 HB2 0.09 -0.01 0.22 -0.04 2.88 3.14 2hfvA12 ASN 16 HB3 0.25 0.01 0.04 -0.04 2.79 3.05 2hfvA12 ASN 16 HD21 0.05 0.03 -0.00 -0.04 7.03 7.06 2hfvA12 ASN 16 HD22 0.14 -0.01 0.01 -0.04 7.74 7.84 2hfvA12 LEU 17 H 0.16 0.32 0.03 -0.55 8.37 8.33 2hfvA12 LEU 17 HA 0.02 0.13 0.83 -0.75 4.35 4.57 2hfvA12 LEU 17 HB2 0.05 0.00 -0.29 -0.04 1.64 1.37 2hfvA12 LEU 17 HB3 0.09 0.03 0.09 -0.04 1.64 1.80 2hfvA12 LEU 17 HG 0.05 0.01 -0.06 -0.04 1.64 1.60 2hfvA12 LEU 17 HD13 0.15 -0.00 -0.24 -0.04 0.93 0.79 2hfvA12 LEU 17 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 2hfvA12 TYR 18 H -0.19 0.27 0.08 -0.55 8.29 7.89 2hfvA12 TYR 18 HA 0.03 0.17 0.74 -0.75 4.56 4.75 2hfvA12 TYR 18 HB2 -0.03 0.02 -0.01 -0.04 3.06 3.00 2hfvA12 TYR 18 HB3 -0.00 0.09 -0.16 -0.04 2.98 2.86 2hfvA12 TYR 18 HD2 0.02 -0.06 -0.28 -0.04 7.15 6.79 2hfvA12 TYR 18 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 2hfvA12 PHE 19 H -0.18 0.32 0.15 -0.55 8.34 8.08 2hfvA12 PHE 19 HA 0.01 0.03 0.74 -0.75 4.62 4.64 2hfvA12 PHE 19 HB2 0.01 -0.03 0.03 -0.04 3.15 3.12 2hfvA12 PHE 19 HB3 -0.03 0.07 -0.09 -0.04 3.06 2.96 2hfvA12 PHE 19 HD2 0.01 -0.02 -0.20 -0.04 7.28 7.03 2hfvA12 PHE 19 HE2 0.01 0.03 -0.04 -0.04 7.38 7.35 2hfvA12 PHE 19 HZ 0.01 0.02 -0.01 -0.04 7.32 7.31 2hfvA12 GLN 20 H 0.17 -0.10 0.21 -0.55 8.47 8.20 2hfvA12 GLN 20 HA 0.00 0.28 0.87 -0.75 4.36 4.76 2hfvA12 GLN 20 HB2 0.08 0.05 -0.09 -0.04 2.15 2.15 2hfvA12 GLN 20 HB3 0.15 -0.12 0.07 -0.04 2.02 2.08 2hfvA12 GLN 20 HG2 0.06 0.02 -0.11 -0.04 2.40 2.33 2hfvA12 GLN 20 HG3 0.03 0.06 0.08 -0.04 2.39 2.51 2hfvA12 GLN 20 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 2hfvA12 GLN 20 HE22 0.07 0.02 -0.02 -0.04 7.69 7.71 2hfvA12 GLY 21 H 0.15 -0.19 0.27 -0.55 8.43 8.12 2hfvA12 GLY 21 HA2 0.12 0.01 0.35 -0.51 4.01 3.98 2hfvA12 GLY 21 HA3 0.08 0.27 0.88 -0.51 4.01 4.72 2hfvA12 HIS 22 H 0.18 -0.15 0.19 -0.55 8.41 8.08 2hfvA12 HIS 22 HA 0.02 0.27 0.82 -0.75 4.63 4.98 2hfvA12 HIS 22 HB2 0.04 -0.07 -0.05 -0.04 3.26 3.14 2hfvA12 HIS 22 HB3 0.03 0.07 -0.03 -0.04 3.20 3.22 2hfvA12 HIS 22 HD2 -0.01 -0.22 0.18 -0.04 6.97 6.87 2hfvA12 HIS 22 HE1 0.00 0.01 0.00 -0.04 7.75 7.72 2hfvA12 LEU 23 H 0.31 0.17 0.18 -0.55 8.37 8.48 2hfvA12 LEU 23 HA -0.11 0.10 1.03 -0.75 4.35 4.62 2hfvA12 LEU 23 HB2 -0.02 -0.03 0.03 -0.04 1.64 1.58 2hfvA12 LEU 23 HB3 -0.13 0.06 -0.06 -0.04 1.64 1.47 2hfvA12 LEU 23 HG -0.74 -0.00 -0.19 -0.04 1.64 0.67 2hfvA12 LEU 23 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 2hfvA12 LEU 23 HD23 -0.16 0.02 -0.14 -0.04 0.89 0.57 2hfvA12 ARG 24 H -0.05 0.90 0.24 -0.55 8.46 9.00 2hfvA12 ARG 24 HA -0.06 0.16 0.87 -0.75 4.34 4.57 2hfvA12 ARG 24 HB2 0.01 -0.03 -0.23 -0.04 1.90 1.61 2hfvA12 ARG 24 HB3 0.02 -0.04 -0.12 -0.04 1.80 1.61 2hfvA12 ARG 24 HG2 -0.00 0.18 -0.18 -0.04 1.67 1.62 2hfvA12 ARG 24 HG3 -0.02 0.01 0.04 -0.04 1.67 1.66 2hfvA12 ARG 24 HD2 0.06 -0.04 -0.06 -0.04 3.22 3.14 2hfvA12 ARG 24 HD3 0.04 -0.03 -0.09 -0.04 3.22 3.10 2hfvA12 GLU 25 H -0.03 0.18 0.10 -0.55 8.60 8.30 2hfvA12 GLU 25 HA -0.01 0.04 0.63 -0.75 4.29 4.20 2hfvA12 GLU 25 HB2 -0.01 0.04 -0.05 -0.04 2.09 2.02 2hfvA12 GLU 25 HB3 -0.02 0.00 0.07 -0.04 1.99 1.99 2hfvA12 GLU 25 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 2hfvA12 GLU 25 HG3 -0.01 -0.01 -0.29 -0.04 2.34 1.99 2hfvA12 LEU 26 H 0.01 0.71 0.50 -0.55 8.37 9.04 2hfvA12 LEU 26 HA 0.01 0.14 0.73 -0.75 4.35 4.47 2hfvA12 LEU 26 HB2 0.02 -0.01 0.02 -0.04 1.64 1.63 2hfvA12 LEU 26 HB3 0.02 0.10 0.12 -0.04 1.64 1.84 2hfvA12 LEU 26 HG 0.02 -0.05 -0.11 -0.04 1.64 1.46 2hfvA12 LEU 26 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2hfvA12 LEU 26 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 2hfvA12 LEU 27 H 0.01 0.28 0.27 -0.55 8.37 8.37 2hfvA12 LEU 27 HA 0.00 0.13 0.73 -0.75 4.35 4.45 2hfvA12 LEU 27 HB2 0.01 0.15 -0.13 -0.04 1.64 1.63 2hfvA12 LEU 27 HB3 0.01 0.00 -0.37 -0.04 1.64 1.25 2hfvA12 LEU 27 HG 0.01 -0.06 -0.17 -0.04 1.64 1.37 2hfvA12 LEU 27 HD13 0.02 0.00 -0.16 -0.04 0.93 0.75 2hfvA12 LEU 27 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 2hfvA12 ARG 28 H 0.01 0.46 0.21 -0.55 8.46 8.58 2hfvA12 ARG 28 HA -0.00 0.14 0.77 -0.75 4.34 4.50 2hfvA12 ARG 28 HB2 -0.00 0.10 -0.10 -0.04 1.90 1.86 2hfvA12 ARG 28 HB3 -0.00 -0.00 -0.09 -0.04 1.80 1.66 2hfvA12 ARG 28 HG2 -0.00 -0.09 -0.07 -0.04 1.67 1.46 2hfvA12 ARG 28 HG3 0.00 0.02 0.09 -0.04 1.67 1.74 2hfvA12 ARG 28 HD2 -0.01 -0.00 -0.08 -0.04 3.22 3.09 2hfvA12 ARG 28 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.14 2hfvA12 THR 29 H -0.00 0.57 0.19 -0.55 8.28 8.49 2hfvA12 THR 29 HA 0.02 0.22 0.91 -0.75 4.39 4.78 2hfvA12 THR 29 HB 0.02 0.06 -0.18 -0.04 4.32 4.19 2hfvA12 THR 29 HG23 0.00 0.02 -0.10 -0.04 1.22 1.09 2hfvA12 ASN 30 H 0.01 0.17 0.18 -0.55 8.53 8.35 2hfvA12 ASN 30 HA -0.00 0.20 0.85 -0.75 4.76 5.06 2hfvA12 ASN 30 HB2 0.00 0.01 0.18 -0.04 2.88 3.04 2hfvA12 ASN 30 HB3 0.00 0.08 0.04 -0.04 2.79 2.88 2hfvA12 ASN 30 HD21 0.00 -0.01 -0.13 -0.04 7.03 6.86 2hfvA12 ASN 30 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 2hfvA12 ASP 31 H 0.00 0.03 -0.05 -0.55 8.40 7.83 2hfvA12 ASP 31 HA -0.00 0.21 0.89 -0.75 4.63 4.97 2hfvA12 ASP 31 HB2 -0.00 0.10 0.08 -0.04 2.71 2.85 2hfvA12 ASP 31 HB3 -0.00 -0.05 0.13 -0.04 2.70 2.74 2hfvA12 ALA 32 H -0.01 0.26 0.17 -0.55 8.40 8.28 2hfvA12 ALA 32 HA -0.01 0.15 0.28 -0.75 4.34 4.01 2hfvA12 ALA 32 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 2hfvA12 VAL 33 H -0.01 0.11 -0.00 -0.55 8.24 7.79 2hfvA12 VAL 33 HA -0.01 0.15 0.40 -0.75 4.13 3.92 2hfvA12 VAL 33 HB -0.01 -0.04 0.09 -0.04 2.12 2.13 2hfvA12 VAL 33 HG13 -0.00 0.03 -0.10 -0.04 0.97 0.86 2hfvA12 VAL 33 HG23 -0.00 0.02 0.05 -0.04 0.95 0.97 2hfvA12 LEU 34 H -0.01 0.05 -0.23 -0.55 8.37 7.64 2hfvA12 LEU 34 HA -0.00 0.12 0.36 -0.75 4.35 4.07 2hfvA12 LEU 34 HB2 -0.01 0.03 0.07 -0.04 1.64 1.69 2hfvA12 LEU 34 HB3 -0.00 0.01 0.04 -0.04 1.64 1.64 2hfvA12 LEU 34 HG 0.01 -0.01 -0.14 -0.04 1.64 1.46 2hfvA12 LEU 34 HD13 -0.00 0.02 0.05 -0.04 0.93 0.95 2hfvA12 LEU 34 HD23 0.00 0.01 -0.00 -0.04 0.89 0.85 2hfvA12 LEU 35 H -0.01 0.38 -0.34 -0.55 8.37 7.86 2hfvA12 LEU 35 HA -0.01 -0.00 0.35 -0.75 4.35 3.94 2hfvA12 LEU 35 HB2 -0.01 0.22 0.09 -0.04 1.64 1.89 2hfvA12 LEU 35 HB3 -0.03 0.11 0.05 -0.04 1.64 1.74 2hfvA12 LEU 35 HG -0.02 -0.07 -0.07 -0.04 1.64 1.44 2hfvA12 LEU 35 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.78 2hfvA12 LEU 35 HD23 -0.07 -0.02 -0.20 -0.04 0.89 0.56 2hfvA12 SER 36 H -0.01 0.45 -0.26 -0.55 8.46 8.09 2hfvA12 SER 36 HA -0.03 0.02 0.36 -0.75 4.49 4.09 2hfvA12 SER 36 HB2 -0.01 0.09 0.16 -0.04 3.95 4.16 2hfvA12 SER 36 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.89 2hfvA12 ALA 37 H -0.00 0.57 -0.14 -0.55 8.40 8.29 2hfvA12 ALA 37 HA 0.01 0.04 0.39 -0.75 4.34 4.03 2hfvA12 ALA 37 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2hfvA12 VAL 38 H 0.01 0.66 -0.05 -0.55 8.24 8.30 2hfvA12 VAL 38 HA 0.02 0.04 0.40 -0.75 4.13 3.84 2hfvA12 VAL 38 HB 0.01 0.07 0.09 -0.04 2.12 2.25 2hfvA12 VAL 38 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.81 2hfvA12 VAL 38 HG23 0.02 0.04 0.04 -0.04 0.95 1.01 2hfvA12 GLY 39 H 0.00 0.59 -0.26 -0.55 8.43 8.21 2hfvA12 GLY 39 HA2 0.06 -0.02 0.34 -0.51 4.01 3.89 2hfvA12 GLY 39 HA3 -0.03 0.11 0.27 -0.51 4.01 3.84 2hfvA12 ALA 40 H 0.04 0.62 -0.20 -0.55 8.40 8.32 2hfvA12 ALA 40 HA 0.09 -0.01 0.42 -0.75 4.34 4.09 2hfvA12 ALA 40 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 2hfvA12 LEU 41 H 0.04 0.40 -0.35 -0.55 8.37 7.91 2hfvA12 LEU 41 HA 0.03 0.05 0.42 -0.75 4.35 4.10 2hfvA12 LEU 41 HB2 0.03 0.19 0.19 -0.04 1.64 2.01 2hfvA12 LEU 41 HB3 0.03 -0.06 -0.03 -0.04 1.64 1.53 2hfvA12 LEU 41 HG 0.02 0.32 0.07 -0.04 1.64 2.01 2hfvA12 LEU 41 HD13 0.02 -0.04 -0.09 -0.04 0.93 0.79 2hfvA12 LEU 41 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2hfvA12 LEU 42 H 0.06 0.53 -0.12 -0.55 8.37 8.30 2hfvA12 LEU 42 HA 0.04 0.02 0.38 -0.75 4.35 4.03 2hfvA12 LEU 42 HB2 0.11 0.12 0.12 -0.04 1.64 1.95 2hfvA12 LEU 42 HB3 0.07 -0.03 0.01 -0.04 1.64 1.65 2hfvA12 LEU 42 HG 0.05 0.30 0.07 -0.04 1.64 2.02 2hfvA12 LEU 42 HD13 0.06 -0.04 -0.11 -0.04 0.93 0.80 2hfvA12 LEU 42 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.82 2hfvA12 ASP 43 H 0.10 0.69 -0.07 -0.55 8.40 8.57 2hfvA12 ASP 43 HA -0.04 -0.18 0.50 -0.75 4.63 4.16 2hfvA12 ASP 43 HB2 -0.05 -0.00 -0.02 -0.04 2.71 2.60 2hfvA12 ASP 43 HB3 0.07 0.08 0.09 -0.04 2.70 2.90 2hfvA12 GLY 44 H 0.03 0.54 -0.33 -0.55 8.43 8.12 2hfvA12 GLY 44 HA2 0.00 0.02 0.48 -0.51 4.01 4.00 2hfvA12 GLY 44 HA3 0.01 0.12 0.34 -0.51 4.01 3.97 2hfvA12 ALA 45 H 0.01 0.28 -0.55 -0.55 8.40 7.59 2hfvA12 ALA 45 HA -0.00 0.15 0.68 -0.75 4.34 4.41 2hfvA12 ALA 45 HB3 0.01 0.01 0.14 -0.04 1.41 1.53 2hfvA12 ASP 46 H -0.01 0.37 -0.72 -0.55 8.40 7.49 2hfvA12 ASP 46 HA -0.03 0.09 0.30 -0.75 4.63 4.23 2hfvA12 ASP 46 HB2 -0.03 0.01 -0.19 -0.04 2.71 2.47 2hfvA12 ASP 46 HB3 -0.04 0.14 0.09 -0.04 2.70 2.85 2hfvA12 ILE 47 H -0.00 0.25 -0.62 -0.55 8.25 7.33 2hfvA12 ILE 47 HA -0.02 0.02 0.51 -0.75 4.18 3.93 2hfvA12 ILE 47 HB 0.05 0.19 0.03 -0.04 1.89 2.12 2hfvA12 ILE 47 HG12 0.01 -0.08 0.03 -0.04 1.49 1.41 2hfvA12 ILE 47 HG13 0.01 0.16 -0.06 -0.04 1.21 1.27 2hfvA12 ILE 47 HG23 0.11 -0.04 0.02 -0.04 0.93 0.98 2hfvA12 ILE 47 HD13 0.03 -0.03 0.03 -0.04 0.88 0.87 2hfvA12 GLY 48 H -0.02 0.10 -0.21 -0.55 8.43 7.75 2hfvA12 GLY 48 HA2 -0.17 0.01 0.25 -0.51 4.01 3.59 2hfvA12 GLY 48 HA3 -0.04 0.09 0.46 -0.51 4.01 4.01 2hfvA12 HIS 49 H -0.15 0.23 0.14 -0.55 8.41 8.08 2hfvA12 HIS 49 HA 0.03 0.26 0.35 -0.75 4.63 4.53 2hfvA12 HIS 49 HB2 0.02 -0.09 -0.04 -0.04 3.26 3.11 2hfvA12 HIS 49 HB3 0.03 0.19 0.06 -0.04 3.20 3.43 2hfvA12 HIS 49 HD2 0.02 0.22 -0.13 -0.04 6.97 7.03 2hfvA12 HIS 49 HE1 0.01 0.02 -0.04 -0.04 7.75 7.70 2hfvA12 LEU 50 H 0.09 0.54 0.23 -0.55 8.37 8.68 2hfvA12 LEU 50 HA 0.11 0.20 0.98 -0.75 4.35 4.89 2hfvA12 LEU 50 HB2 0.01 0.07 0.07 -0.04 1.64 1.74 2hfvA12 LEU 50 HB3 0.01 -0.08 0.25 -0.04 1.64 1.78 2hfvA12 LEU 50 HG 0.02 -0.05 -0.08 -0.04 1.64 1.50 2hfvA12 LEU 50 HD13 0.04 0.02 0.08 -0.04 0.93 1.02 2hfvA12 LEU 50 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2hfvA12 VAL 51 H 0.11 0.28 -0.11 -0.55 8.24 7.97 2hfvA12 VAL 51 HA -0.02 0.63 0.98 -0.75 4.13 4.97 2hfvA12 VAL 51 HB -0.09 -0.02 0.13 -0.04 2.12 2.09 2hfvA12 VAL 51 HG13 -0.17 0.01 -0.17 -0.04 0.97 0.60 2hfvA12 VAL 51 HG23 -0.18 0.01 -0.08 -0.04 0.95 0.65 2hfvA12 LEU 52 H 0.03 0.09 -0.47 -0.55 8.37 7.48 2hfvA12 LEU 52 HA 0.01 0.21 0.78 -0.75 4.35 4.59 2hfvA12 LEU 52 HB2 0.04 -0.04 -0.00 -0.04 1.64 1.60 2hfvA12 LEU 52 HB3 0.03 -0.02 0.18 -0.04 1.64 1.79 2hfvA12 LEU 52 HG 0.02 0.05 -0.03 -0.04 1.64 1.63 2hfvA12 LEU 52 HD13 0.01 0.01 0.00 -0.04 0.93 0.92 2hfvA12 LEU 52 HD23 0.02 -0.01 0.02 -0.04 0.89 0.89 2hfvA12 ASP 53 H 0.00 0.23 -0.12 -0.55 8.40 7.96 2hfvA12 ASP 53 HA 0.01 0.21 0.82 -0.75 4.63 4.91 2hfvA12 ASP 53 HB2 -0.00 0.00 -0.01 -0.04 2.71 2.66 2hfvA12 ASP 53 HB3 -0.00 -0.20 0.16 -0.04 2.70 2.62 2hfvA12 GLN 54 H 0.00 0.11 0.07 -0.55 8.47 8.11 2hfvA12 GLN 54 HA 0.00 0.03 0.46 -0.75 4.36 4.10 2hfvA12 GLN 54 HB2 0.00 -0.01 0.12 -0.04 2.15 2.22 2hfvA12 GLN 54 HB3 -0.00 -0.02 0.15 -0.04 2.02 2.11 2hfvA12 GLN 54 HG2 0.00 0.06 -0.15 -0.04 2.40 2.27 2hfvA12 GLN 54 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 2hfvA12 GLN 54 HE21 0.00 0.02 0.00 -0.04 6.97 6.95 2hfvA12 GLN 54 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2hfvA12 ASN 55 H 0.00 0.12 0.25 -0.55 8.53 8.35 2hfvA12 ASN 55 HA -0.00 0.17 0.78 -0.75 4.76 4.96 2hfvA12 ASN 55 HB2 0.00 -0.03 0.07 -0.04 2.88 2.88 2hfvA12 ASN 55 HB3 0.00 0.01 0.12 -0.04 2.79 2.88 2hfvA12 ASN 55 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 2hfvA12 ASN 55 HD22 0.01 -0.02 0.01 -0.04 7.74 7.68 2hfvA12 MET 56 H -0.00 0.33 0.19 -0.55 8.47 8.44 2hfvA12 MET 56 HA 0.00 0.11 0.56 -0.75 4.52 4.44 2hfvA12 MET 56 HB2 -0.00 0.06 -0.33 -0.04 2.15 1.84 2hfvA12 MET 56 HB3 -0.00 0.03 -0.20 -0.04 2.03 1.82 2hfvA12 MET 56 HG2 0.00 0.08 0.11 -0.04 2.63 2.78 2hfvA12 MET 56 HG3 0.00 0.02 -0.03 -0.04 2.56 2.52 2hfvA12 MET 56 HE3 0.00 0.03 0.05 -0.04 2.10 2.15 2hfvA12 SER 57 H 0.00 0.10 0.08 -0.55 8.46 8.10 2hfvA12 SER 57 HA 0.00 0.14 0.44 -0.75 4.49 4.32 2hfvA12 SER 57 HB2 0.00 -0.31 0.24 -0.04 3.95 3.84 2hfvA12 SER 57 HB3 0.00 0.09 0.08 -0.04 3.93 4.06 2hfvA12 ILE 58 H 0.00 -0.09 0.09 -0.55 8.25 7.70 2hfvA12 ILE 58 HA -0.00 0.30 0.77 -0.75 4.18 4.50 2hfvA12 ILE 58 HB 0.00 -0.13 0.01 -0.04 1.89 1.73 2hfvA12 ILE 58 HG12 0.00 0.05 -0.09 -0.04 1.49 1.41 2hfvA12 ILE 58 HG13 0.00 0.22 -0.20 -0.04 1.21 1.19 2hfvA12 ILE 58 HG23 -0.00 0.00 -0.31 -0.04 0.93 0.58 2hfvA12 ILE 58 HD13 0.00 -0.06 -0.18 -0.04 0.88 0.61 2hfvA12 LEU 59 H 0.00 -0.01 0.14 -0.55 8.37 7.95 2hfvA12 LEU 59 HA 0.00 0.05 0.39 -0.75 4.35 4.04 2hfvA12 LEU 59 HB2 -0.00 -0.08 -0.22 -0.04 1.64 1.29 2hfvA12 LEU 59 HB3 -0.00 0.14 0.35 -0.04 1.64 2.09 2hfvA12 LEU 59 HG 0.00 -0.02 0.07 -0.04 1.64 1.65 2hfvA12 LEU 59 HD13 -0.00 0.02 0.04 -0.04 0.93 0.95 2hfvA12 LEU 59 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 2hfvA12 GLU 60 H 0.00 0.06 -0.02 -0.55 8.60 8.10 2hfvA12 GLU 60 HA -0.00 0.03 0.32 -0.75 4.29 3.88 2hfvA12 GLU 60 HB2 -0.00 0.21 -0.09 -0.04 2.09 2.16 2hfvA12 GLU 60 HB3 -0.00 0.05 -0.04 -0.04 1.99 1.96 2hfvA12 GLU 60 HG2 -0.00 -0.11 -0.23 -0.04 2.34 1.95 2hfvA12 GLU 60 HG3 -0.00 0.05 -0.08 -0.04 2.34 2.26 2hfvA12 GLY 61 H -0.00 0.60 -0.87 -0.55 8.43 7.61 2hfvA12 GLY 61 HA2 -0.00 0.04 0.22 -0.51 4.01 3.76 2hfvA12 GLY 61 HA3 -0.00 0.11 0.61 -0.51 4.01 4.22 2hfvA12 SER 62 H -0.00 0.12 0.06 -0.55 8.46 8.10 2hfvA12 SER 62 HA -0.00 0.17 0.73 -0.75 4.49 4.63 2hfvA12 SER 62 HB2 -0.00 -0.05 0.09 -0.04 3.95 3.95 2hfvA12 SER 62 HB3 -0.00 -0.00 0.02 -0.04 3.93 3.90 2hfvA12 LEU 63 H -0.00 0.23 0.22 -0.55 8.37 8.28 2hfvA12 LEU 63 HA -0.00 0.15 0.84 -0.75 4.35 4.58 2hfvA12 LEU 63 HB2 -0.00 0.05 -0.21 -0.04 1.64 1.44 2hfvA12 LEU 63 HB3 -0.00 -0.02 -0.04 -0.04 1.64 1.54 2hfvA12 LEU 63 HG -0.00 0.18 -0.19 -0.04 1.64 1.58 2hfvA12 LEU 63 HD13 0.00 -0.03 0.10 -0.04 0.93 0.97 2hfvA12 LEU 63 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2hfvA12 GLY 64 H -0.00 0.17 0.12 -0.55 8.43 8.17 2hfvA12 GLY 64 HA2 -0.00 0.10 0.77 -0.51 4.01 4.37 2hfvA12 GLY 64 HA3 -0.00 0.07 0.25 -0.51 4.01 3.82 2hfvA12 VAL 65 H -0.00 0.14 0.12 -0.55 8.24 7.94 2hfvA12 VAL 65 HA -0.00 0.10 0.37 -0.75 4.13 3.84 2hfvA12 VAL 65 HB -0.00 -0.03 0.07 -0.04 2.12 2.12 2hfvA12 VAL 65 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.88 2hfvA12 VAL 65 HG23 -0.00 0.01 0.05 -0.04 0.95 0.96 2hfvA12 ILE 66 H -0.00 0.03 -0.16 -0.55 8.25 7.56 2hfvA12 ILE 66 HA -0.00 0.25 0.86 -0.75 4.18 4.54 2hfvA12 ILE 66 HB -0.00 0.07 0.12 -0.04 1.89 2.04 2hfvA12 ILE 66 HG12 -0.00 -0.11 -0.14 -0.04 1.49 1.19 2hfvA12 ILE 66 HG13 -0.00 -0.03 -0.02 -0.04 1.21 1.12 2hfvA12 ILE 66 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.74 2hfvA12 ILE 66 HD13 -0.00 0.05 -0.09 -0.04 0.88 0.80 2hfvA12 PRO 67 HA -0.00 -0.01 0.43 -0.51 4.44 4.34 2hfvA12 PRO 67 HB2 -0.00 0.01 -0.20 -0.04 2.28 2.04 2hfvA12 PRO 67 HB3 0.00 -0.02 -0.10 -0.04 2.02 1.86 2hfvA12 PRO 67 HG2 -0.00 -0.02 0.02 -0.04 2.03 1.99 2hfvA12 PRO 67 HG3 -0.00 0.04 -0.02 -0.04 2.03 2.01 2hfvA12 PRO 67 HD2 -0.00 0.06 0.22 -0.04 3.68 3.91 2hfvA12 PRO 67 HD3 -0.00 0.29 -0.06 -0.04 3.65 3.84 2hfvA12 ARG 68 H -0.01 0.09 0.22 -0.55 8.46 8.21 2hfvA12 ARG 68 HA -0.01 0.02 0.40 -0.75 4.34 4.00 2hfvA12 ARG 68 HB2 -0.01 0.02 0.15 -0.04 1.90 2.02 2hfvA12 ARG 68 HB3 -0.02 -0.05 0.10 -0.04 1.80 1.78 2hfvA12 ARG 68 HG2 -0.04 0.00 -0.08 -0.04 1.67 1.52 2hfvA12 ARG 68 HG3 -0.02 0.03 0.10 -0.04 1.67 1.73 2hfvA12 ARG 68 HD2 -0.05 -0.09 -0.02 -0.04 3.22 3.02 2hfvA12 ARG 68 HD3 -0.05 0.13 0.09 -0.04 3.22 3.35 2hfvA12 ARG 69 H -0.01 0.13 0.21 -0.55 8.46 8.24 2hfvA12 ARG 69 HA -0.01 0.14 1.11 -0.75 4.34 4.83 2hfvA12 ARG 69 HB2 -0.01 0.03 0.07 -0.04 1.90 1.95 2hfvA12 ARG 69 HB3 -0.01 0.05 -0.02 -0.04 1.80 1.78 2hfvA12 ARG 69 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.68 2hfvA12 ARG 69 HG3 -0.00 -0.00 -0.09 -0.04 1.67 1.53 2hfvA12 ARG 69 HD2 -0.01 -0.05 -0.09 -0.04 3.22 3.02 2hfvA12 ARG 69 HD3 -0.01 0.05 -0.06 -0.04 3.22 3.17 2hfvA12 VAL 70 H -0.00 0.68 0.31 -0.55 8.24 8.67 2hfvA12 VAL 70 HA 0.00 0.18 0.83 -0.75 4.13 4.38 2hfvA12 VAL 70 HB 0.01 -0.08 0.11 -0.04 2.12 2.12 2hfvA12 VAL 70 HG13 0.06 -0.00 -0.18 -0.04 0.97 0.80 2hfvA12 VAL 70 HG23 -0.03 0.02 -0.17 -0.04 0.95 0.73 2hfvA12 LEU 71 H 0.03 0.36 0.12 -0.55 8.37 8.33 2hfvA12 LEU 71 HA 0.00 0.11 1.04 -0.75 4.35 4.75 2hfvA12 LEU 71 HB2 -0.00 0.00 0.17 -0.04 1.64 1.76 2hfvA12 LEU 71 HB3 -0.04 0.03 -0.18 -0.04 1.64 1.41 2hfvA12 LEU 71 HG -0.02 -0.09 -0.24 -0.04 1.64 1.25 2hfvA12 LEU 71 HD13 -0.00 0.02 -0.25 -0.04 0.93 0.66 2hfvA12 LEU 71 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.70 2hfvA12 VAL 72 H 0.00 0.63 0.26 -0.55 8.24 8.58 2hfvA12 VAL 72 HA 0.06 0.28 0.75 -0.75 4.13 4.45 2hfvA12 VAL 72 HB 0.08 -0.09 0.09 -0.04 2.12 2.16 2hfvA12 VAL 72 HG13 0.06 0.02 -0.17 -0.04 0.97 0.84 2hfvA12 VAL 72 HG23 0.04 0.02 -0.14 -0.04 0.95 0.82 2hfvA12 HIS 73 H 0.19 0.19 0.12 -0.55 8.41 8.36 2hfvA12 HIS 73 HA 0.05 0.21 0.95 -0.75 4.63 5.08 2hfvA12 HIS 73 HB2 0.01 -0.01 0.15 -0.04 3.26 3.37 2hfvA12 HIS 73 HB3 0.02 -0.06 0.08 -0.04 3.20 3.20 2hfvA12 HIS 73 HD2 0.01 0.23 0.05 -0.04 6.97 7.22 2hfvA12 HIS 73 HE1 0.02 0.01 -0.07 -0.04 7.75 7.67 2hfvA12 GLU 74 H 0.11 0.51 0.27 -0.55 8.60 8.95 2hfvA12 GLU 74 HA 0.08 0.09 0.30 -0.75 4.29 4.01 2hfvA12 GLU 74 HB2 0.04 0.09 0.02 -0.04 2.09 2.20 2hfvA12 GLU 74 HB3 0.13 0.07 0.10 -0.04 1.99 2.25 2hfvA12 GLU 74 HG2 0.13 0.26 0.28 -0.04 2.34 2.98 2hfvA12 GLU 74 HG3 0.07 -0.09 0.19 -0.04 2.34 2.47 2hfvA12 ASP 75 H 0.05 0.11 -0.11 -0.55 8.40 7.90 2hfvA12 ASP 75 HA -0.09 0.17 0.41 -0.75 4.63 4.37 2hfvA12 ASP 75 HB2 -0.04 0.01 0.13 -0.04 2.71 2.77 2hfvA12 ASP 75 HB3 -0.01 0.02 0.07 -0.04 2.70 2.74 2hfvA12 ASP 76 H 0.05 0.21 -0.37 -0.55 8.40 7.75 2hfvA12 ASP 76 HA 0.01 0.12 0.48 -0.75 4.63 4.48 2hfvA12 ASP 76 HB2 0.09 0.03 0.13 -0.04 2.71 2.92 2hfvA12 ASP 76 HB3 0.04 -0.01 0.18 -0.04 2.70 2.86 2hfvA12 LEU 77 H 0.02 0.33 -0.59 -0.55 8.37 7.58 2hfvA12 LEU 77 HA 0.03 0.02 0.40 -0.75 4.35 4.05 2hfvA12 LEU 77 HB2 0.02 0.24 0.15 -0.04 1.64 2.01 2hfvA12 LEU 77 HB3 0.03 -0.00 -0.06 -0.04 1.64 1.56 2hfvA12 LEU 77 HG 0.06 0.02 0.01 -0.04 1.64 1.68 2hfvA12 LEU 77 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 2hfvA12 LEU 77 HD23 0.05 0.03 -0.10 -0.04 0.89 0.83 2hfvA12 ALA 78 H 0.00 0.29 -0.17 -0.55 8.40 7.98 2hfvA12 ALA 78 HA 0.01 0.07 0.36 -0.75 4.34 4.02 2hfvA12 ALA 78 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2hfvA12 GLY 79 H 0.00 0.13 -0.34 -0.55 8.43 7.68 2hfvA12 GLY 79 HA2 0.00 0.07 0.43 -0.51 4.01 4.00 2hfvA12 GLY 79 HA3 0.01 0.09 0.33 -0.51 4.01 3.92 2hfvA12 ALA 80 H 0.02 0.60 -0.02 -0.55 8.40 8.45 2hfvA12 ALA 80 HA 0.02 0.03 0.36 -0.75 4.34 4.00 2hfvA12 ALA 80 HB3 0.03 0.01 0.07 -0.04 1.41 1.49 2hfvA12 ARG 81 H 0.02 0.64 -0.19 -0.55 8.46 8.37 2hfvA12 ARG 81 HA 0.02 -0.02 0.34 -0.75 4.34 3.92 2hfvA12 ARG 81 HB2 0.01 0.12 0.14 -0.04 1.90 2.13 2hfvA12 ARG 81 HB3 0.01 -0.01 -0.03 -0.04 1.80 1.74 2hfvA12 ARG 81 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.58 2hfvA12 ARG 81 HG3 0.02 0.04 0.04 -0.04 1.67 1.73 2hfvA12 ARG 81 HD2 0.02 -0.07 -0.09 -0.04 3.22 3.05 2hfvA12 ARG 81 HD3 0.02 -0.03 -0.25 -0.04 3.22 2.91 2hfvA12 ARG 82 H 0.01 0.44 -0.17 -0.55 8.46 8.20 2hfvA12 ARG 82 HA 0.01 0.03 0.43 -0.75 4.34 4.06 2hfvA12 ARG 82 HB2 0.01 0.03 0.14 -0.04 1.90 2.03 2hfvA12 ARG 82 HB3 0.01 0.10 0.15 -0.04 1.80 2.02 2hfvA12 ARG 82 HG2 0.02 -0.03 -0.15 -0.04 1.67 1.47 2hfvA12 ARG 82 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 2hfvA12 ARG 82 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 2hfvA12 ARG 82 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2hfvA12 LEU 83 H 0.02 0.49 -0.17 -0.55 8.37 8.16 2hfvA12 LEU 83 HA 0.02 0.03 0.29 -0.75 4.35 3.93 2hfvA12 LEU 83 HB2 0.02 0.10 0.11 -0.04 1.64 1.82 2hfvA12 LEU 83 HB3 0.02 0.04 0.17 -0.04 1.64 1.83 2hfvA12 LEU 83 HG 0.02 -0.04 -0.24 -0.04 1.64 1.34 2hfvA12 LEU 83 HD13 0.02 -0.00 -0.00 -0.04 0.93 0.90 2hfvA12 LEU 83 HD23 0.02 -0.02 -0.17 -0.04 0.89 0.69 2hfvA12 LEU 84 H 0.02 0.65 -0.07 -0.55 8.37 8.43 2hfvA12 LEU 84 HA 0.02 0.04 0.30 -0.75 4.35 3.96 2hfvA12 LEU 84 HB2 0.02 0.09 0.01 -0.04 1.64 1.73 2hfvA12 LEU 84 HB3 0.03 -0.08 -0.12 -0.04 1.64 1.42 2hfvA12 LEU 84 HG 0.03 0.24 0.08 -0.04 1.64 1.95 2hfvA12 LEU 84 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 2hfvA12 LEU 84 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2hfvA12 THR 85 H 0.02 0.44 -0.33 -0.55 8.28 7.86 2hfvA12 THR 85 HA 0.02 -0.04 0.52 -0.75 4.39 4.13 2hfvA12 THR 85 HB 0.02 0.09 0.19 -0.04 4.32 4.58 2hfvA12 THR 85 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 2hfvA12 ASP 86 H 0.02 0.72 0.02 -0.55 8.40 8.61 2hfvA12 ASP 86 HA 0.02 0.05 0.41 -0.75 4.63 4.36 2hfvA12 ASP 86 HB2 0.02 -0.00 0.13 -0.04 2.71 2.81 2hfvA12 ASP 86 HB3 0.02 0.07 0.08 -0.04 2.70 2.82 2hfvA12 ALA 87 H 0.02 0.29 -0.40 -0.55 8.40 7.76 2hfvA12 ALA 87 HA 0.01 0.10 0.57 -0.75 4.34 4.28 2hfvA12 ALA 87 HB3 0.02 -0.01 0.06 -0.04 1.41 1.43 2hfvA12 GLY 88 H 0.02 0.27 -0.59 -0.55 8.43 7.59 2hfvA12 GLY 88 HA2 0.02 0.07 0.34 -0.51 4.01 3.93 2hfvA12 GLY 88 HA3 0.02 0.07 0.42 -0.51 4.01 4.01 2hfvA12 LEU 89 H 0.03 0.57 -0.01 -0.55 8.37 8.41 2hfvA12 LEU 89 HA 0.03 0.22 0.82 -0.75 4.35 4.65 2hfvA12 LEU 89 HB2 0.02 0.02 0.01 -0.04 1.64 1.66 2hfvA12 LEU 89 HB3 0.02 -0.13 0.15 -0.04 1.64 1.64 2hfvA12 LEU 89 HG 0.01 0.20 -0.39 -0.04 1.64 1.43 2hfvA12 LEU 89 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2hfvA12 LEU 89 HD23 0.00 0.03 -0.05 -0.04 0.89 0.83 2hfvA12 ALA 90 H 0.04 0.20 -0.17 -0.55 8.40 7.92 2hfvA12 ALA 90 HA 0.04 -0.02 0.53 -0.75 4.34 4.14 2hfvA12 ALA 90 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 2hfvA12 HIS 91 H 0.10 0.14 0.26 -0.55 8.41 8.37 2hfvA12 HIS 91 HA 0.00 0.24 0.75 -0.75 4.63 4.87 2hfvA12 HIS 91 HB2 0.00 0.08 -0.28 -0.04 3.26 3.02 2hfvA12 HIS 91 HB3 0.00 -0.05 -0.03 -0.04 3.20 3.08 2hfvA12 HIS 91 HD2 0.00 0.05 0.01 -0.04 6.97 6.99 2hfvA12 HIS 91 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.66 2hfvA12 GLU 92 H 0.11 0.11 0.21 -0.55 8.60 8.47 2hfvA12 GLU 92 HA 0.04 0.23 0.59 -0.75 4.29 4.40 2hfvA12 GLU 92 HB2 0.04 -0.00 0.01 -0.04 2.09 2.10 2hfvA12 GLU 92 HB3 0.04 0.03 0.05 -0.04 1.99 2.08 2hfvA12 GLU 92 HG2 0.11 0.01 0.03 -0.04 2.34 2.45 2hfvA12 GLU 92 HG3 0.05 -0.06 -0.02 -0.04 2.34 2.27 2hfvA12 LEU 93 H 0.01 -0.04 -0.34 -0.55 8.37 7.46 2hfvA12 LEU 93 HA 0.01 0.16 0.55 -0.75 4.35 4.32 2hfvA12 LEU 93 HB2 0.00 0.04 0.03 -0.04 1.64 1.67 2hfvA12 LEU 93 HB3 0.00 -0.04 0.00 -0.04 1.64 1.56 2hfvA12 LEU 93 HG 0.02 0.04 -0.04 -0.04 1.64 1.62 2hfvA12 LEU 93 HD13 0.03 -0.05 0.03 -0.04 0.93 0.90 2hfvA12 LEU 93 HD23 0.02 0.02 -0.05 -0.04 0.89 0.83 2hfvA12 ARG 94 H -0.00 0.56 0.39 -0.55 8.46 8.85 2hfvA12 ARG 94 HA -0.02 0.23 0.80 -0.75 4.34 4.60 2hfvA12 ARG 94 HB2 -0.01 0.01 0.07 -0.04 1.90 1.93 2hfvA12 ARG 94 HB3 -0.01 -0.01 0.02 -0.04 1.80 1.76 2hfvA12 ARG 94 HG2 -0.02 0.07 -0.06 -0.04 1.67 1.62 2hfvA12 ARG 94 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 2hfvA12 ARG 94 HD2 -0.01 -0.02 0.06 -0.04 3.22 3.20 2hfvA12 ARG 94 HD3 -0.02 0.00 0.06 -0.04 3.22 3.22 2hfvA12 SER 95 H -0.00 0.13 -0.09 -0.55 8.46 7.96 2hfvA12 SER 95 HA -0.00 0.19 0.57 -0.75 4.49 4.49 2hfvA12 SER 95 HB2 0.01 -0.05 -0.01 -0.04 3.95 3.86 2hfvA12 SER 95 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 2hfvA12 ASP 96 H -0.01 0.10 -0.36 -0.55 8.40 7.59 2hfvA12 ASP 96 HA -0.01 0.07 0.26 -0.75 4.63 4.19 2hfvA12 ASP 96 HB2 -0.01 0.03 -0.22 -0.04 2.71 2.47 2hfvA12 ASP 96 HB3 -0.01 0.20 0.18 -0.04 2.70 3.03 2hfvA12 ASP 97 H 0.00 0.58 -0.70 -0.55 8.40 7.74 2hfvA12 ASP 97 HA 0.00 0.16 0.38 -0.75 4.63 4.43 2hfvA12 ASP 97 HB2 0.02 -0.01 0.02 -0.04 2.71 2.70 2hfvA12 ASP 97 HB3 0.01 0.04 0.02 -0.04 2.70 2.73