============================================================================= 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 -16.148 6.566 8.480 -99.200 -91.000 HIS 6 0.900 -19.971 14.381 6.654 -99.200 -91.000 HIS 7 0.900 -14.906 12.408 12.924 -99.200 -91.000 HIS 8 0.900 -12.039 14.976 4.031 -99.200 -91.000 HIS 9 0.900 -10.241 19.230 10.618 -99.200 -91.000 HIS 10 0.900 -6.793 20.107 3.457 -99.200 -91.000 TYR 18 0.840 8.152 21.442 -7.828 -99.200 -91.000 PHE 19 1.000 10.048 13.343 -6.270 -99.200 -91.000 HIS 22 0.900 1.631 14.533 -11.744 -99.200 -91.000 HIS 49 0.900 -7.944 6.972 1.266 -99.200 -91.000 HIS 73 0.900 0.534 15.706 -2.470 -99.200 -91.000 HIS 91 0.900 10.579 -3.859 8.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hfvA13 MET 1 HA 0.01 -0.14 0.21 -0.75 4.52 3.85 2hfvA13 MET 1 HB2 0.01 0.00 0.05 -0.04 2.15 2.17 2hfvA13 MET 1 HB3 0.00 0.02 0.10 -0.04 2.03 2.11 2hfvA13 MET 1 HG2 0.01 -0.00 -0.27 -0.04 2.63 2.33 2hfvA13 MET 1 HG3 0.01 -0.04 -0.02 -0.04 2.56 2.46 2hfvA13 MET 1 HE3 0.00 0.00 -0.01 -0.04 2.10 2.06 2hfvA13 GLY 2 H 0.01 0.05 0.03 -0.55 8.43 7.97 2hfvA13 GLY 2 HA2 0.01 0.09 0.36 -0.51 4.01 3.97 2hfvA13 GLY 2 HA3 0.00 0.09 0.37 -0.51 4.01 3.97 2hfvA13 SER 3 H 0.02 0.12 0.04 -0.55 8.46 8.10 2hfvA13 SER 3 HA 0.03 0.17 0.70 -0.75 4.49 4.64 2hfvA13 SER 3 HB2 0.04 0.02 0.12 -0.04 3.95 4.09 2hfvA13 SER 3 HB3 0.03 0.03 0.07 -0.04 3.93 4.02 2hfvA13 SER 4 H 0.03 0.45 0.03 -0.55 8.46 8.43 2hfvA13 SER 4 HA 0.07 0.14 0.89 -0.75 4.49 4.83 2hfvA13 SER 4 HB2 0.03 -0.01 -0.19 -0.04 3.95 3.73 2hfvA13 SER 4 HB3 0.02 0.03 0.07 -0.04 3.93 4.01 2hfvA13 HIS 5 H 0.17 0.20 0.05 -0.55 8.41 8.28 2hfvA13 HIS 5 HA 0.08 0.18 0.82 -0.75 4.63 4.96 2hfvA13 HIS 5 HB2 0.05 -0.01 -0.04 -0.04 3.26 3.23 2hfvA13 HIS 5 HB3 0.06 -0.01 0.09 -0.04 3.20 3.30 2hfvA13 HIS 5 HD2 0.10 -0.10 -0.31 -0.04 6.97 6.62 2hfvA13 HIS 5 HE1 0.05 0.01 -0.06 -0.04 7.75 7.70 2hfvA13 HIS 6 H 0.09 0.29 0.05 -0.55 8.41 8.30 2hfvA13 HIS 6 HA 0.17 0.06 0.77 -0.75 4.63 4.87 2hfvA13 HIS 6 HB2 0.06 0.02 -0.26 -0.04 3.26 3.05 2hfvA13 HIS 6 HB3 0.03 0.04 0.10 -0.04 3.20 3.33 2hfvA13 HIS 6 HD2 0.06 0.02 0.02 -0.04 6.97 7.02 2hfvA13 HIS 6 HE1 0.06 0.02 -0.03 -0.04 7.75 7.76 2hfvA13 HIS 7 H 0.10 0.09 0.08 -0.55 8.41 8.13 2hfvA13 HIS 7 HA 0.06 0.14 0.43 -0.75 4.63 4.51 2hfvA13 HIS 7 HB2 0.05 0.07 -0.33 -0.04 3.26 3.01 2hfvA13 HIS 7 HB3 0.13 -0.02 -0.02 -0.04 3.20 3.25 2hfvA13 HIS 7 HD2 0.03 0.02 -0.03 -0.04 6.97 6.94 2hfvA13 HIS 7 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 2hfvA13 HIS 8 H 0.00 0.05 0.12 -0.55 8.41 8.04 2hfvA13 HIS 8 HA 0.03 0.12 0.47 -0.75 4.63 4.50 2hfvA13 HIS 8 HB2 -0.04 -0.02 0.09 -0.04 3.26 3.25 2hfvA13 HIS 8 HB3 -0.08 0.01 0.13 -0.04 3.20 3.23 2hfvA13 HIS 8 HD2 0.00 0.01 -0.00 -0.04 6.97 6.94 2hfvA13 HIS 8 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69 2hfvA13 HIS 9 H -0.28 0.23 0.12 -0.55 8.41 7.93 2hfvA13 HIS 9 HA -0.12 0.10 0.77 -0.75 4.63 4.63 2hfvA13 HIS 9 HB2 -0.02 0.04 -0.21 -0.04 3.26 3.04 2hfvA13 HIS 9 HB3 -0.10 0.05 0.07 -0.04 3.20 3.17 2hfvA13 HIS 9 HD2 0.01 -0.02 0.01 -0.04 6.97 6.92 2hfvA13 HIS 9 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.61 2hfvA13 HIS 10 H -0.19 0.14 0.03 -0.55 8.41 7.84 2hfvA13 HIS 10 HA -0.26 0.02 0.50 -0.75 4.63 4.13 2hfvA13 HIS 10 HB2 -0.09 -0.02 0.12 -0.04 3.26 3.23 2hfvA13 HIS 10 HB3 -0.16 0.01 0.16 -0.04 3.20 3.17 2hfvA13 HIS 10 HD2 -0.08 -0.02 -0.15 -0.04 6.97 6.67 2hfvA13 HIS 10 HE1 -0.01 -0.00 0.06 -0.04 7.75 7.75 2hfvA13 SER 11 H -0.36 0.23 0.19 -0.55 8.46 7.97 2hfvA13 SER 11 HA -0.29 0.16 0.83 -0.75 4.49 4.45 2hfvA13 SER 11 HB2 -0.13 0.03 0.04 -0.04 3.95 3.85 2hfvA13 SER 11 HB3 -0.09 -0.07 0.15 -0.04 3.93 3.88 2hfvA13 SER 12 H -0.64 0.01 0.05 -0.55 8.46 7.33 2hfvA13 SER 12 HA -0.15 0.09 0.69 -0.75 4.49 4.36 2hfvA13 SER 12 HB2 -0.06 -0.10 0.11 -0.04 3.95 3.86 2hfvA13 SER 12 HB3 -0.11 0.06 -0.04 -0.04 3.93 3.79 2hfvA13 GLY 13 H -0.09 0.36 0.03 -0.55 8.43 8.19 2hfvA13 GLY 13 HA2 0.04 0.19 0.87 -0.51 4.01 4.59 2hfvA13 GLY 13 HA3 -0.01 0.05 0.27 -0.51 4.01 3.81 2hfvA13 ARG 14 H 0.02 0.23 -0.27 -0.55 8.46 7.88 2hfvA13 ARG 14 HA 0.02 0.09 0.45 -0.75 4.34 4.15 2hfvA13 ARG 14 HB2 0.00 0.20 -0.04 -0.04 1.90 2.02 2hfvA13 ARG 14 HB3 -0.00 -0.05 -0.00 -0.04 1.80 1.70 2hfvA13 ARG 14 HG2 0.01 -0.14 -0.27 -0.04 1.67 1.24 2hfvA13 ARG 14 HG3 0.01 0.05 -0.07 -0.04 1.67 1.62 2hfvA13 ARG 14 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2hfvA13 ARG 14 HD3 0.00 -0.03 -0.06 -0.04 3.22 3.09 2hfvA13 GLU 15 H 0.04 0.27 0.01 -0.55 8.60 8.37 2hfvA13 GLU 15 HA 0.05 0.04 0.73 -0.75 4.29 4.36 2hfvA13 GLU 15 HB2 0.08 0.07 0.08 -0.04 2.09 2.29 2hfvA13 GLU 15 HB3 0.11 0.01 0.10 -0.04 1.99 2.17 2hfvA13 GLU 15 HG2 0.08 0.04 -0.00 -0.04 2.34 2.42 2hfvA13 GLU 15 HG3 0.07 -0.07 -0.19 -0.04 2.34 2.12 2hfvA13 ASN 16 H 0.04 0.02 0.05 -0.55 8.53 8.08 2hfvA13 ASN 16 HA 0.04 0.26 0.81 -0.75 4.76 5.11 2hfvA13 ASN 16 HB2 0.02 -0.01 -0.11 -0.04 2.88 2.73 2hfvA13 ASN 16 HB3 0.02 -0.03 -0.02 -0.04 2.79 2.72 2hfvA13 ASN 16 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 2hfvA13 ASN 16 HD22 0.01 -0.03 -0.06 -0.04 7.74 7.62 2hfvA13 LEU 17 H 0.05 -0.15 0.07 -0.55 8.37 7.79 2hfvA13 LEU 17 HA 0.07 0.30 0.82 -0.75 4.35 4.79 2hfvA13 LEU 17 HB2 0.04 -0.09 0.09 -0.04 1.64 1.64 2hfvA13 LEU 17 HB3 0.07 -0.08 0.19 -0.04 1.64 1.78 2hfvA13 LEU 17 HG 0.03 0.12 -0.11 -0.04 1.64 1.64 2hfvA13 LEU 17 HD13 0.01 -0.05 -0.06 -0.04 0.93 0.79 2hfvA13 LEU 17 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 2hfvA13 TYR 18 H 0.15 0.23 0.11 -0.55 8.29 8.23 2hfvA13 TYR 18 HA 0.06 0.03 0.35 -0.75 4.56 4.25 2hfvA13 TYR 18 HB2 0.03 0.20 -0.08 -0.04 3.06 3.16 2hfvA13 TYR 18 HB3 0.03 -0.01 0.01 -0.04 2.98 2.96 2hfvA13 TYR 18 HD2 0.01 0.02 -0.08 -0.04 7.15 7.05 2hfvA13 TYR 18 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 2hfvA13 PHE 19 H -0.34 0.22 0.09 -0.55 8.34 7.77 2hfvA13 PHE 19 HA -0.15 0.22 0.87 -0.75 4.62 4.81 2hfvA13 PHE 19 HB2 -0.10 0.01 -0.06 -0.04 3.15 2.96 2hfvA13 PHE 19 HB3 -0.16 -0.16 0.05 -0.04 3.06 2.75 2hfvA13 PHE 19 HD2 -0.08 -0.04 -0.12 -0.04 7.28 7.00 2hfvA13 PHE 19 HE2 -0.05 -0.00 -0.08 -0.04 7.38 7.21 2hfvA13 PHE 19 HZ -0.04 0.04 -0.03 -0.04 7.32 7.25 2hfvA13 GLN 20 H -0.74 0.18 0.09 -0.55 8.47 7.45 2hfvA13 GLN 20 HA -0.44 0.09 0.64 -0.75 4.36 3.89 2hfvA13 GLN 20 HB2 -0.25 0.04 0.05 -0.04 2.15 1.95 2hfvA13 GLN 20 HB3 -0.18 0.02 0.08 -0.04 2.02 1.90 2hfvA13 GLN 20 HG2 -0.50 -0.06 0.17 -0.04 2.40 1.97 2hfvA13 GLN 20 HG3 -0.47 0.02 0.14 -0.04 2.39 2.04 2hfvA13 GLN 20 HE21 -0.09 -0.02 0.04 -0.04 6.97 6.86 2hfvA13 GLN 20 HE22 -0.05 0.02 0.02 -0.04 7.69 7.64 2hfvA13 GLY 21 H -0.38 0.32 0.31 -0.55 8.43 8.13 2hfvA13 GLY 21 HA2 -0.26 0.04 0.27 -0.51 4.01 3.56 2hfvA13 GLY 21 HA3 -0.15 0.11 0.55 -0.51 4.01 4.01 2hfvA13 HIS 22 H 0.05 0.16 -0.01 -0.55 8.41 8.07 2hfvA13 HIS 22 HA 0.05 0.17 0.80 -0.75 4.63 4.90 2hfvA13 HIS 22 HB2 0.03 -0.03 0.17 -0.04 3.26 3.39 2hfvA13 HIS 22 HB3 0.03 0.03 0.10 -0.04 3.20 3.33 2hfvA13 HIS 22 HD2 0.02 -0.03 0.12 -0.04 6.97 7.03 2hfvA13 HIS 22 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.68 2hfvA13 LEU 23 H 0.18 0.18 0.18 -0.55 8.37 8.36 2hfvA13 LEU 23 HA 0.11 0.33 1.09 -0.75 4.35 5.13 2hfvA13 LEU 23 HB2 0.07 -0.03 0.04 -0.04 1.64 1.68 2hfvA13 LEU 23 HB3 0.06 0.05 -0.12 -0.04 1.64 1.59 2hfvA13 LEU 23 HG 0.13 -0.01 -0.44 -0.04 1.64 1.28 2hfvA13 LEU 23 HD13 0.07 -0.04 -0.16 -0.04 0.93 0.75 2hfvA13 LEU 23 HD23 0.04 0.01 -0.18 -0.04 0.89 0.72 2hfvA13 ARG 24 H 0.04 0.70 0.34 -0.55 8.46 8.99 2hfvA13 ARG 24 HA 0.04 0.18 0.90 -0.75 4.34 4.70 2hfvA13 ARG 24 HB2 -0.02 -0.02 -0.05 -0.04 1.90 1.77 2hfvA13 ARG 24 HB3 -0.01 0.09 -0.02 -0.04 1.80 1.81 2hfvA13 ARG 24 HG2 0.07 0.07 -0.03 -0.04 1.67 1.74 2hfvA13 ARG 24 HG3 0.11 -0.09 -0.35 -0.04 1.67 1.29 2hfvA13 ARG 24 HD2 -0.10 -0.07 -0.12 -0.04 3.22 2.89 2hfvA13 ARG 24 HD3 -0.02 0.05 -0.06 -0.04 3.22 3.15 2hfvA13 GLU 25 H 0.01 0.15 0.12 -0.55 8.60 8.34 2hfvA13 GLU 25 HA 0.01 0.09 0.53 -0.75 4.29 4.16 2hfvA13 GLU 25 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 2hfvA13 GLU 25 HB3 0.00 -0.02 0.13 -0.04 1.99 2.06 2hfvA13 GLU 25 HG2 0.00 -0.05 -0.37 -0.04 2.34 1.88 2hfvA13 GLU 25 HG3 0.01 0.03 -0.07 -0.04 2.34 2.26 2hfvA13 LEU 26 H 0.00 0.69 0.57 -0.55 8.37 9.09 2hfvA13 LEU 26 HA -0.02 0.13 0.68 -0.75 4.35 4.38 2hfvA13 LEU 26 HB2 0.00 0.17 0.12 -0.04 1.64 1.90 2hfvA13 LEU 26 HB3 -0.01 -0.06 -0.07 -0.04 1.64 1.46 2hfvA13 LEU 26 HG -0.02 -0.02 -0.04 -0.04 1.64 1.52 2hfvA13 LEU 26 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2hfvA13 LEU 26 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 2hfvA13 LEU 27 H 0.00 0.34 0.25 -0.55 8.37 8.42 2hfvA13 LEU 27 HA -0.00 0.21 0.90 -0.75 4.35 4.71 2hfvA13 LEU 27 HB2 -0.00 0.03 -0.26 -0.04 1.64 1.37 2hfvA13 LEU 27 HB3 0.00 -0.09 0.08 -0.04 1.64 1.59 2hfvA13 LEU 27 HG 0.00 0.01 -0.32 -0.04 1.64 1.29 2hfvA13 LEU 27 HD13 0.01 0.06 -0.22 -0.04 0.93 0.74 2hfvA13 LEU 27 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 2hfvA13 ARG 28 H 0.00 0.57 0.16 -0.55 8.46 8.64 2hfvA13 ARG 28 HA 0.00 0.16 0.86 -0.75 4.34 4.60 2hfvA13 ARG 28 HB2 0.00 0.10 0.20 -0.04 1.90 2.16 2hfvA13 ARG 28 HB3 0.00 -0.01 0.02 -0.04 1.80 1.76 2hfvA13 ARG 28 HG2 -0.00 0.02 -0.15 -0.04 1.67 1.49 2hfvA13 ARG 28 HG3 -0.00 -0.12 -0.36 -0.04 1.67 1.14 2hfvA13 ARG 28 HD2 -0.01 -0.05 -0.14 -0.04 3.22 2.99 2hfvA13 ARG 28 HD3 -0.01 0.11 -0.11 -0.04 3.22 3.16 2hfvA13 THR 29 H 0.00 0.70 0.04 -0.55 8.28 8.48 2hfvA13 THR 29 HA 0.01 0.17 1.05 -0.75 4.39 4.86 2hfvA13 THR 29 HB -0.00 0.11 0.06 -0.04 4.32 4.45 2hfvA13 THR 29 HG23 -0.00 -0.07 -0.08 -0.04 1.22 1.03 2hfvA13 ASN 30 H 0.00 0.30 0.14 -0.55 8.53 8.43 2hfvA13 ASN 30 HA -0.00 0.11 0.93 -0.75 4.76 5.05 2hfvA13 ASN 30 HB2 0.00 0.10 0.16 -0.04 2.88 3.10 2hfvA13 ASN 30 HB3 0.00 0.00 0.03 -0.04 2.79 2.79 2hfvA13 ASN 30 HD21 0.00 0.02 -0.13 -0.04 7.03 6.88 2hfvA13 ASN 30 HD22 0.00 0.02 -0.09 -0.04 7.74 7.63 2hfvA13 ASP 31 H 0.00 0.01 -0.19 -0.55 8.40 7.67 2hfvA13 ASP 31 HA -0.00 0.20 0.43 -0.75 4.63 4.50 2hfvA13 ASP 31 HB2 0.00 0.11 0.13 -0.04 2.71 2.91 2hfvA13 ASP 31 HB3 -0.00 -0.12 0.05 -0.04 2.70 2.60 2hfvA13 ALA 32 H -0.00 0.13 -0.33 -0.55 8.40 7.65 2hfvA13 ALA 32 HA -0.01 0.07 0.29 -0.75 4.34 3.94 2hfvA13 ALA 32 HB3 -0.01 0.10 0.03 -0.04 1.41 1.49 2hfvA13 VAL 33 H -0.01 0.74 -0.32 -0.55 8.24 8.11 2hfvA13 VAL 33 HA -0.01 0.14 0.42 -0.75 4.13 3.92 2hfvA13 VAL 33 HB -0.00 -0.05 0.09 -0.04 2.12 2.11 2hfvA13 VAL 33 HG13 -0.00 0.02 -0.07 -0.04 0.97 0.87 2hfvA13 VAL 33 HG23 -0.00 0.07 0.09 -0.04 0.95 1.07 2hfvA13 LEU 34 H -0.00 0.12 -0.16 -0.55 8.37 7.78 2hfvA13 LEU 34 HA -0.01 0.16 0.40 -0.75 4.35 4.16 2hfvA13 LEU 34 HB2 -0.00 0.08 0.08 -0.04 1.64 1.76 2hfvA13 LEU 34 HB3 -0.00 -0.13 0.01 -0.04 1.64 1.48 2hfvA13 LEU 34 HG 0.00 -0.02 -0.20 -0.04 1.64 1.38 2hfvA13 LEU 34 HD13 -0.00 0.03 0.05 -0.04 0.93 0.96 2hfvA13 LEU 34 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 2hfvA13 LEU 35 H -0.01 -0.02 -0.63 -0.55 8.37 7.17 2hfvA13 LEU 35 HA -0.01 0.05 0.30 -0.75 4.35 3.93 2hfvA13 LEU 35 HB2 -0.01 -0.13 0.02 -0.04 1.64 1.48 2hfvA13 LEU 35 HB3 -0.02 0.26 0.02 -0.04 1.64 1.85 2hfvA13 LEU 35 HG -0.02 -0.04 -0.01 -0.04 1.64 1.53 2hfvA13 LEU 35 HD13 -0.01 0.03 -0.07 -0.04 0.93 0.83 2hfvA13 LEU 35 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.65 2hfvA13 SER 36 H -0.01 0.36 -0.42 -0.55 8.46 7.83 2hfvA13 SER 36 HA -0.03 0.01 0.34 -0.75 4.49 4.05 2hfvA13 SER 36 HB2 -0.01 0.19 0.15 -0.04 3.95 4.24 2hfvA13 SER 36 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.90 2hfvA13 ALA 37 H -0.01 0.32 -0.31 -0.55 8.40 7.85 2hfvA13 ALA 37 HA -0.01 0.09 0.43 -0.75 4.34 4.10 2hfvA13 ALA 37 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 2hfvA13 VAL 38 H -0.01 0.35 -0.14 -0.55 8.24 7.90 2hfvA13 VAL 38 HA -0.00 0.08 0.43 -0.75 4.13 3.88 2hfvA13 VAL 38 HB -0.01 0.05 0.11 -0.04 2.12 2.23 2hfvA13 VAL 38 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.79 2hfvA13 VAL 38 HG23 0.00 0.05 -0.01 -0.04 0.95 0.95 2hfvA13 GLY 39 H -0.02 0.75 -0.10 -0.55 8.43 8.51 2hfvA13 GLY 39 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.84 2hfvA13 GLY 39 HA3 -0.05 0.10 0.27 -0.51 4.01 3.81 2hfvA13 ALA 40 H -0.01 0.42 -0.42 -0.55 8.40 7.84 2hfvA13 ALA 40 HA -0.00 0.01 0.39 -0.75 4.34 3.98 2hfvA13 ALA 40 HB3 -0.00 0.06 0.08 -0.04 1.41 1.52 2hfvA13 LEU 41 H -0.00 0.32 -0.38 -0.55 8.37 7.76 2hfvA13 LEU 41 HA -0.00 0.09 0.47 -0.75 4.35 4.15 2hfvA13 LEU 41 HB2 -0.00 0.13 0.17 -0.04 1.64 1.89 2hfvA13 LEU 41 HB3 -0.00 -0.04 -0.03 -0.04 1.64 1.52 2hfvA13 LEU 41 HG -0.00 0.28 0.12 -0.04 1.64 2.00 2hfvA13 LEU 41 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.81 2hfvA13 LEU 41 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.81 2hfvA13 LEU 42 H 0.01 0.49 -0.04 -0.55 8.37 8.28 2hfvA13 LEU 42 HA 0.01 0.04 0.40 -0.75 4.35 4.04 2hfvA13 LEU 42 HB2 0.05 0.04 0.17 -0.04 1.64 1.86 2hfvA13 LEU 42 HB3 0.05 0.09 0.04 -0.04 1.64 1.79 2hfvA13 LEU 42 HG 0.01 0.22 0.04 -0.04 1.64 1.87 2hfvA13 LEU 42 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 2hfvA13 LEU 42 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 2hfvA13 ASP 43 H 0.04 0.74 0.01 -0.55 8.40 8.65 2hfvA13 ASP 43 HA 0.08 -0.12 0.42 -0.75 4.63 4.26 2hfvA13 ASP 43 HB2 0.03 0.23 0.10 -0.04 2.71 3.04 2hfvA13 ASP 43 HB3 0.05 0.01 -0.01 -0.04 2.70 2.70 2hfvA13 GLY 44 H 0.00 0.25 -0.70 -0.55 8.43 7.44 2hfvA13 GLY 44 HA2 -0.02 0.02 0.43 -0.51 4.01 3.92 2hfvA13 GLY 44 HA3 -0.01 0.14 0.33 -0.51 4.01 3.96 2hfvA13 ALA 45 H -0.02 0.34 -0.32 -0.55 8.40 7.86 2hfvA13 ALA 45 HA -0.05 0.23 0.84 -0.75 4.34 4.61 2hfvA13 ALA 45 HB3 -0.04 -0.00 0.03 -0.04 1.41 1.35 2hfvA13 ASP 46 H -0.03 0.34 -0.43 -0.55 8.40 7.73 2hfvA13 ASP 46 HA 0.01 -0.01 0.36 -0.75 4.63 4.23 2hfvA13 ASP 46 HB2 -0.20 0.29 -0.04 -0.04 2.71 2.71 2hfvA13 ASP 46 HB3 -0.21 -0.23 0.33 -0.04 2.70 2.55 2hfvA13 ILE 47 H 0.00 0.69 -0.04 -0.55 8.25 8.35 2hfvA13 ILE 47 HA 0.02 0.07 0.53 -0.75 4.18 4.04 2hfvA13 ILE 47 HB 0.03 -0.02 0.12 -0.04 1.89 1.97 2hfvA13 ILE 47 HG12 -0.01 -0.03 -0.00 -0.04 1.49 1.40 2hfvA13 ILE 47 HG13 -0.02 0.06 -0.01 -0.04 1.21 1.20 2hfvA13 ILE 47 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.82 2hfvA13 ILE 47 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.77 2hfvA13 GLY 48 H 0.05 -0.01 -0.34 -0.55 8.43 7.59 2hfvA13 GLY 48 HA2 -0.08 0.02 0.21 -0.51 4.01 3.66 2hfvA13 GLY 48 HA3 -0.01 0.20 0.73 -0.51 4.01 4.42 2hfvA13 HIS 49 H -0.24 0.21 0.06 -0.55 8.41 7.90 2hfvA13 HIS 49 HA 0.02 0.15 0.47 -0.75 4.63 4.51 2hfvA13 HIS 49 HB2 0.00 -0.04 -0.04 -0.04 3.26 3.15 2hfvA13 HIS 49 HB3 0.01 0.14 -0.06 -0.04 3.20 3.24 2hfvA13 HIS 49 HD2 -0.01 -0.04 -0.04 -0.04 6.97 6.84 2hfvA13 HIS 49 HE1 -0.02 0.03 -0.05 -0.04 7.75 7.66 2hfvA13 LEU 50 H 0.08 0.66 0.25 -0.55 8.37 8.82 2hfvA13 LEU 50 HA 0.06 0.17 0.92 -0.75 4.35 4.75 2hfvA13 LEU 50 HB2 0.03 -0.01 0.05 -0.04 1.64 1.66 2hfvA13 LEU 50 HB3 0.04 -0.09 0.20 -0.04 1.64 1.75 2hfvA13 LEU 50 HG 0.03 0.09 -0.17 -0.04 1.64 1.55 2hfvA13 LEU 50 HD13 0.01 0.00 0.03 -0.04 0.93 0.94 2hfvA13 LEU 50 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.79 2hfvA13 VAL 51 H 0.10 0.18 0.02 -0.55 8.24 7.99 2hfvA13 VAL 51 HA 0.03 0.56 1.13 -0.75 4.13 5.10 2hfvA13 VAL 51 HB -0.01 -0.09 0.07 -0.04 2.12 2.05 2hfvA13 VAL 51 HG13 0.00 -0.03 -0.16 -0.04 0.97 0.74 2hfvA13 VAL 51 HG23 0.04 0.01 -0.11 -0.04 0.95 0.85 2hfvA13 LEU 52 H 0.01 0.07 0.17 -0.55 8.37 8.07 2hfvA13 LEU 52 HA 0.00 -0.02 0.35 -0.75 4.35 3.93 2hfvA13 LEU 52 HB2 0.01 0.23 -0.31 -0.04 1.64 1.53 2hfvA13 LEU 52 HB3 0.01 -0.21 0.09 -0.04 1.64 1.49 2hfvA13 LEU 52 HG 0.00 0.03 -0.07 -0.04 1.64 1.57 2hfvA13 LEU 52 HD13 -0.00 0.03 0.05 -0.04 0.93 0.97 2hfvA13 LEU 52 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 2hfvA13 ASP 53 H 0.01 0.01 0.13 -0.55 8.40 8.00 2hfvA13 ASP 53 HA 0.01 0.16 0.60 -0.75 4.63 4.64 2hfvA13 ASP 53 HB2 0.01 0.12 -0.16 -0.04 2.71 2.63 2hfvA13 ASP 53 HB3 0.00 -0.06 -0.03 -0.04 2.70 2.57 2hfvA13 GLN 54 H 0.00 0.12 0.20 -0.55 8.47 8.24 2hfvA13 GLN 54 HA 0.00 0.15 0.54 -0.75 4.36 4.31 2hfvA13 GLN 54 HB2 0.00 0.08 -0.12 -0.04 2.15 2.07 2hfvA13 GLN 54 HB3 0.00 -0.03 0.00 -0.04 2.02 1.96 2hfvA13 GLN 54 HG2 0.00 0.02 0.10 -0.04 2.40 2.47 2hfvA13 GLN 54 HG3 0.00 0.01 -0.02 -0.04 2.39 2.34 2hfvA13 GLN 54 HE21 0.00 -0.03 0.01 -0.04 6.97 6.90 2hfvA13 GLN 54 HE22 0.00 0.09 -0.12 -0.04 7.69 7.63 2hfvA13 ASN 55 H 0.00 0.21 0.11 -0.55 8.53 8.30 2hfvA13 ASN 55 HA 0.00 0.12 0.80 -0.75 4.76 4.93 2hfvA13 ASN 55 HB2 0.00 0.01 0.14 -0.04 2.88 2.99 2hfvA13 ASN 55 HB3 0.00 0.06 -0.02 -0.04 2.79 2.79 2hfvA13 ASN 55 HD21 0.01 0.02 -0.03 -0.04 7.03 6.99 2hfvA13 ASN 55 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 2hfvA13 MET 56 H 0.00 0.26 0.19 -0.55 8.47 8.37 2hfvA13 MET 56 HA 0.00 0.13 0.54 -0.75 4.52 4.44 2hfvA13 MET 56 HB2 0.00 -0.11 0.17 -0.04 2.15 2.17 2hfvA13 MET 56 HB3 0.00 0.07 -0.16 -0.04 2.03 1.91 2hfvA13 MET 56 HG2 0.00 -0.04 -0.17 -0.04 2.63 2.37 2hfvA13 MET 56 HG3 0.00 0.24 -0.20 -0.04 2.56 2.55 2hfvA13 MET 56 HE3 0.00 0.00 -0.03 -0.04 2.10 2.03 2hfvA13 SER 57 H 0.00 0.11 0.12 -0.55 8.46 8.15 2hfvA13 SER 57 HA 0.00 0.04 0.50 -0.75 4.49 4.28 2hfvA13 SER 57 HB2 0.00 0.00 0.06 -0.04 3.95 3.97 2hfvA13 SER 57 HB3 0.00 0.07 0.05 -0.04 3.93 4.01 2hfvA13 ILE 58 H 0.00 0.09 0.20 -0.55 8.25 7.99 2hfvA13 ILE 58 HA -0.00 0.08 0.55 -0.75 4.18 4.06 2hfvA13 ILE 58 HB -0.00 0.03 0.11 -0.04 1.89 1.99 2hfvA13 ILE 58 HG12 -0.00 -0.02 -0.30 -0.04 1.49 1.12 2hfvA13 ILE 58 HG13 -0.00 0.01 -0.02 -0.04 1.21 1.16 2hfvA13 ILE 58 HG23 0.00 -0.00 0.11 -0.04 0.93 0.99 2hfvA13 ILE 58 HD13 -0.00 -0.00 -0.03 -0.04 0.88 0.80 2hfvA13 LEU 59 H -0.00 0.24 0.18 -0.55 8.37 8.25 2hfvA13 LEU 59 HA 0.00 0.10 0.71 -0.75 4.35 4.41 2hfvA13 LEU 59 HB2 0.00 0.04 -0.22 -0.04 1.64 1.42 2hfvA13 LEU 59 HB3 0.00 -0.02 0.07 -0.04 1.64 1.65 2hfvA13 LEU 59 HG 0.00 -0.02 -0.02 -0.04 1.64 1.55 2hfvA13 LEU 59 HD13 0.00 0.02 -0.10 -0.04 0.93 0.81 2hfvA13 LEU 59 HD23 0.00 -0.01 0.09 -0.04 0.89 0.93 2hfvA13 GLU 60 H 0.00 0.19 0.13 -0.55 8.60 8.37 2hfvA13 GLU 60 HA -0.00 0.25 0.92 -0.75 4.29 4.71 2hfvA13 GLU 60 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.16 2hfvA13 GLU 60 HB3 -0.00 0.02 -0.10 -0.04 1.99 1.86 2hfvA13 GLU 60 HG2 0.00 -0.03 -0.00 -0.04 2.34 2.26 2hfvA13 GLU 60 HG3 -0.00 0.04 -0.17 -0.04 2.34 2.16 2hfvA13 GLY 61 H -0.00 0.21 0.11 -0.55 8.43 8.21 2hfvA13 GLY 61 HA2 0.00 0.05 0.34 -0.51 4.01 3.88 2hfvA13 GLY 61 HA3 0.00 0.16 0.82 -0.51 4.01 4.48 2hfvA13 SER 62 H 0.00 0.23 -0.02 -0.55 8.46 8.13 2hfvA13 SER 62 HA 0.00 0.18 0.95 -0.75 4.49 4.86 2hfvA13 SER 62 HB2 0.00 0.02 0.20 -0.04 3.95 4.13 2hfvA13 SER 62 HB3 0.00 0.02 0.10 -0.04 3.93 4.01 2hfvA13 LEU 63 H 0.00 0.22 -0.25 -0.55 8.37 7.80 2hfvA13 LEU 63 HA 0.00 0.06 0.40 -0.75 4.35 4.06 2hfvA13 LEU 63 HB2 0.00 0.22 -0.19 -0.04 1.64 1.63 2hfvA13 LEU 63 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.56 2hfvA13 LEU 63 HG 0.00 -0.14 -0.12 -0.04 1.64 1.33 2hfvA13 LEU 63 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2hfvA13 LEU 63 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 2hfvA13 GLY 64 H 0.00 0.21 -0.01 -0.55 8.43 8.08 2hfvA13 GLY 64 HA2 0.00 0.23 0.86 -0.51 4.01 4.59 2hfvA13 GLY 64 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 2hfvA13 VAL 65 H 0.00 0.25 -0.26 -0.55 8.24 7.69 2hfvA13 VAL 65 HA 0.00 0.17 0.59 -0.75 4.13 4.14 2hfvA13 VAL 65 HB 0.00 0.02 0.01 -0.04 2.12 2.10 2hfvA13 VAL 65 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 2hfvA13 VAL 65 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 2hfvA13 ILE 66 H 0.00 0.05 -0.02 -0.55 8.25 7.73 2hfvA13 ILE 66 HA 0.00 0.26 0.76 -0.75 4.18 4.44 2hfvA13 ILE 66 HB 0.00 -0.01 0.16 -0.04 1.89 2.00 2hfvA13 ILE 66 HG12 0.00 0.02 -0.02 -0.04 1.49 1.45 2hfvA13 ILE 66 HG13 0.00 0.07 -0.11 -0.04 1.21 1.14 2hfvA13 ILE 66 HG23 0.00 -0.01 -0.20 -0.04 0.93 0.68 2hfvA13 ILE 66 HD13 0.00 -0.04 -0.04 -0.04 0.88 0.76 2hfvA13 PRO 67 HA 0.00 -0.01 0.48 -0.51 4.44 4.40 2hfvA13 PRO 67 HB2 0.00 -0.01 -0.07 -0.04 2.28 2.16 2hfvA13 PRO 67 HB3 0.00 0.05 -0.05 -0.04 2.02 1.98 2hfvA13 PRO 67 HG2 0.00 0.00 0.10 -0.04 2.03 2.09 2hfvA13 PRO 67 HG3 0.00 0.08 0.04 -0.04 2.03 2.10 2hfvA13 PRO 67 HD2 0.00 0.04 0.18 -0.04 3.68 3.86 2hfvA13 PRO 67 HD3 0.00 0.49 0.17 -0.04 3.65 4.28 2hfvA13 ARG 68 H -0.00 0.19 0.00 -0.55 8.46 8.10 2hfvA13 ARG 68 HA 0.00 0.02 0.54 -0.75 4.34 4.15 2hfvA13 ARG 68 HB2 -0.00 0.03 0.16 -0.04 1.90 2.05 2hfvA13 ARG 68 HB3 -0.01 0.22 0.28 -0.04 1.80 2.25 2hfvA13 ARG 68 HG2 -0.01 -0.02 -0.08 -0.04 1.67 1.52 2hfvA13 ARG 68 HG3 -0.00 -0.05 0.08 -0.04 1.67 1.66 2hfvA13 ARG 68 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.12 2hfvA13 ARG 68 HD3 -0.02 0.00 -0.00 -0.04 3.22 3.16 2hfvA13 ARG 69 H 0.00 0.18 0.23 -0.55 8.46 8.32 2hfvA13 ARG 69 HA 0.00 0.29 1.01 -0.75 4.34 4.88 2hfvA13 ARG 69 HB2 0.01 -0.03 -0.01 -0.04 1.90 1.84 2hfvA13 ARG 69 HB3 0.01 0.00 -0.04 -0.04 1.80 1.72 2hfvA13 ARG 69 HG2 0.01 0.02 0.11 -0.04 1.67 1.77 2hfvA13 ARG 69 HG3 0.01 0.06 0.06 -0.04 1.67 1.76 2hfvA13 ARG 69 HD2 0.01 0.04 0.00 -0.04 3.22 3.23 2hfvA13 ARG 69 HD3 0.01 -0.06 -0.05 -0.04 3.22 3.08 2hfvA13 VAL 70 H 0.01 0.33 0.31 -0.55 8.24 8.34 2hfvA13 VAL 70 HA 0.03 0.27 0.97 -0.75 4.13 4.64 2hfvA13 VAL 70 HB 0.01 -0.09 0.14 -0.04 2.12 2.14 2hfvA13 VAL 70 HG13 0.04 0.01 -0.11 -0.04 0.97 0.86 2hfvA13 VAL 70 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.83 2hfvA13 LEU 71 H 0.04 0.58 0.32 -0.55 8.37 8.77 2hfvA13 LEU 71 HA 0.02 0.13 1.15 -0.75 4.35 4.90 2hfvA13 LEU 71 HB2 0.04 0.04 0.09 -0.04 1.64 1.77 2hfvA13 LEU 71 HB3 0.04 0.01 -0.10 -0.04 1.64 1.55 2hfvA13 LEU 71 HG 0.02 -0.11 -0.35 -0.04 1.64 1.16 2hfvA13 LEU 71 HD13 0.02 -0.04 -0.37 -0.04 0.93 0.50 2hfvA13 LEU 71 HD23 0.03 -0.00 -0.25 -0.04 0.89 0.62 2hfvA13 VAL 72 H 0.02 0.47 0.31 -0.55 8.24 8.48 2hfvA13 VAL 72 HA 0.08 0.15 0.63 -0.75 4.13 4.24 2hfvA13 VAL 72 HB 0.04 -0.04 0.10 -0.04 2.12 2.17 2hfvA13 VAL 72 HG13 0.04 -0.00 -0.28 -0.04 0.97 0.68 2hfvA13 VAL 72 HG23 -0.04 0.02 -0.16 -0.04 0.95 0.73 2hfvA13 HIS 73 H 0.17 0.16 0.13 -0.55 8.41 8.32 2hfvA13 HIS 73 HA 0.05 0.30 0.82 -0.75 4.63 5.05 2hfvA13 HIS 73 HB2 0.06 0.00 0.16 -0.04 3.26 3.44 2hfvA13 HIS 73 HB3 0.04 -0.03 0.03 -0.04 3.20 3.19 2hfvA13 HIS 73 HD2 0.01 0.03 0.11 -0.04 6.97 7.08 2hfvA13 HIS 73 HE1 0.03 -0.04 0.06 -0.04 7.75 7.76 2hfvA13 GLU 74 H 0.16 0.34 0.23 -0.55 8.60 8.78 2hfvA13 GLU 74 HA -0.08 0.05 0.35 -0.75 4.29 3.85 2hfvA13 GLU 74 HB2 0.08 -0.14 0.05 -0.04 2.09 2.04 2hfvA13 GLU 74 HB3 0.36 0.03 -0.07 -0.04 1.99 2.27 2hfvA13 GLU 74 HG2 -0.04 0.25 -0.04 -0.04 2.34 2.46 2hfvA13 GLU 74 HG3 0.12 0.13 0.05 -0.04 2.34 2.60 2hfvA13 ASP 75 H -0.06 0.18 0.06 -0.55 8.40 8.03 2hfvA13 ASP 75 HA -0.04 0.02 0.36 -0.75 4.63 4.21 2hfvA13 ASP 75 HB2 0.03 0.02 -0.13 -0.04 2.71 2.58 2hfvA13 ASP 75 HB3 -0.04 0.22 0.36 -0.04 2.70 3.21 2hfvA13 ASP 76 H -0.38 0.83 0.12 -0.55 8.40 8.43 2hfvA13 ASP 76 HA -0.12 0.04 0.40 -0.75 4.63 4.20 2hfvA13 ASP 76 HB2 -0.31 0.08 0.15 -0.04 2.71 2.58 2hfvA13 ASP 76 HB3 -0.72 0.15 0.01 -0.04 2.70 2.10 2hfvA13 LEU 77 H -0.23 0.14 -0.67 -0.55 8.37 7.07 2hfvA13 LEU 77 HA -0.12 0.06 0.25 -0.75 4.35 3.78 2hfvA13 LEU 77 HB2 -0.21 -0.01 -0.04 -0.04 1.64 1.35 2hfvA13 LEU 77 HB3 -0.23 0.00 -0.13 -0.04 1.64 1.25 2hfvA13 LEU 77 HG -0.25 0.00 -0.12 -0.04 1.64 1.23 2hfvA13 LEU 77 HD13 -0.12 0.00 -0.07 -0.04 0.93 0.70 2hfvA13 LEU 77 HD23 -0.09 0.00 -0.19 -0.04 0.89 0.57 2hfvA13 ALA 78 H -0.12 0.40 -0.34 -0.55 8.40 7.79 2hfvA13 ALA 78 HA -0.08 0.08 0.43 -0.75 4.34 4.02 2hfvA13 ALA 78 HB3 -0.07 0.02 0.07 -0.04 1.41 1.39 2hfvA13 GLY 79 H -0.07 0.19 -0.15 -0.55 8.43 7.86 2hfvA13 GLY 79 HA2 -0.04 0.06 0.40 -0.51 4.01 3.93 2hfvA13 GLY 79 HA3 -0.04 0.08 0.32 -0.51 4.01 3.85 2hfvA13 ALA 80 H -0.06 0.81 -0.02 -0.55 8.40 8.58 2hfvA13 ALA 80 HA -0.03 0.04 0.37 -0.75 4.34 3.97 2hfvA13 ALA 80 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 2hfvA13 ARG 81 H -0.05 0.45 -0.29 -0.55 8.46 8.01 2hfvA13 ARG 81 HA -0.03 -0.01 0.38 -0.75 4.34 3.93 2hfvA13 ARG 81 HB2 -0.05 0.12 0.17 -0.04 1.90 2.10 2hfvA13 ARG 81 HB3 -0.04 -0.03 -0.03 -0.04 1.80 1.66 2hfvA13 ARG 81 HG2 -0.05 -0.07 0.00 -0.04 1.67 1.51 2hfvA13 ARG 81 HG3 -0.07 0.22 0.09 -0.04 1.67 1.88 2hfvA13 ARG 81 HD2 -0.07 -0.01 -0.05 -0.04 3.22 3.04 2hfvA13 ARG 81 HD3 -0.08 -0.02 -0.06 -0.04 3.22 3.02 2hfvA13 ARG 82 H -0.03 0.55 -0.16 -0.55 8.46 8.27 2hfvA13 ARG 82 HA -0.02 0.01 0.39 -0.75 4.34 3.97 2hfvA13 ARG 82 HB2 -0.03 0.04 0.14 -0.04 1.90 2.01 2hfvA13 ARG 82 HB3 -0.02 0.11 0.18 -0.04 1.80 2.02 2hfvA13 ARG 82 HG2 -0.01 0.00 -0.14 -0.04 1.67 1.48 2hfvA13 ARG 82 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.64 2hfvA13 ARG 82 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.14 2hfvA13 ARG 82 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.15 2hfvA13 LEU 83 H -0.02 0.60 -0.23 -0.55 8.37 8.18 2hfvA13 LEU 83 HA -0.01 0.04 0.42 -0.75 4.35 4.04 2hfvA13 LEU 83 HB2 -0.02 0.06 0.09 -0.04 1.64 1.74 2hfvA13 LEU 83 HB3 -0.02 0.10 0.16 -0.04 1.64 1.84 2hfvA13 LEU 83 HG -0.01 -0.05 -0.19 -0.04 1.64 1.34 2hfvA13 LEU 83 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 2hfvA13 LEU 83 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.72 2hfvA13 LEU 84 H -0.01 0.65 -0.08 -0.55 8.37 8.38 2hfvA13 LEU 84 HA -0.00 0.03 0.39 -0.75 4.35 4.01 2hfvA13 LEU 84 HB2 -0.01 0.18 0.12 -0.04 1.64 1.89 2hfvA13 LEU 84 HB3 -0.00 -0.13 -0.14 -0.04 1.64 1.33 2hfvA13 LEU 84 HG -0.00 -0.05 -0.03 -0.04 1.64 1.51 2hfvA13 LEU 84 HD13 -0.01 0.06 -0.04 -0.04 0.93 0.90 2hfvA13 LEU 84 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.70 2hfvA13 THR 85 H -0.01 0.58 -0.28 -0.55 8.28 8.02 2hfvA13 THR 85 HA 0.00 -0.04 0.57 -0.75 4.39 4.16 2hfvA13 THR 85 HB -0.01 0.11 0.17 -0.04 4.32 4.55 2hfvA13 THR 85 HG23 -0.00 -0.00 -0.03 -0.04 1.22 1.14 2hfvA13 ASP 86 H -0.01 0.60 -0.04 -0.55 8.40 8.40 2hfvA13 ASP 86 HA -0.00 0.03 0.43 -0.75 4.63 4.33 2hfvA13 ASP 86 HB2 -0.01 -0.01 0.14 -0.04 2.71 2.79 2hfvA13 ASP 86 HB3 -0.01 0.12 0.19 -0.04 2.70 2.96 2hfvA13 ALA 87 H -0.00 0.38 -0.27 -0.55 8.40 7.96 2hfvA13 ALA 87 HA -0.00 0.09 0.50 -0.75 4.34 4.17 2hfvA13 ALA 87 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.41 2hfvA13 GLY 88 H 0.00 0.20 -0.60 -0.55 8.43 7.49 2hfvA13 GLY 88 HA2 0.01 0.09 0.31 -0.51 4.01 3.90 2hfvA13 GLY 88 HA3 -0.00 0.09 0.47 -0.51 4.01 4.06 2hfvA13 LEU 89 H 0.01 0.56 0.04 -0.55 8.37 8.43 2hfvA13 LEU 89 HA 0.01 0.20 0.77 -0.75 4.35 4.58 2hfvA13 LEU 89 HB2 0.00 0.01 -0.00 -0.04 1.64 1.62 2hfvA13 LEU 89 HB3 0.01 -0.12 0.07 -0.04 1.64 1.56 2hfvA13 LEU 89 HG -0.00 0.14 -0.32 -0.04 1.64 1.41 2hfvA13 LEU 89 HD13 -0.00 -0.02 -0.14 -0.04 0.93 0.73 2hfvA13 LEU 89 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.78 2hfvA13 ALA 90 H 0.02 0.26 -0.16 -0.55 8.40 7.97 2hfvA13 ALA 90 HA 0.02 -0.01 0.45 -0.75 4.34 4.04 2hfvA13 ALA 90 HB3 0.00 0.01 -0.05 -0.04 1.41 1.34 2hfvA13 HIS 91 H 0.07 0.17 0.27 -0.55 8.41 8.38 2hfvA13 HIS 91 HA -0.01 0.19 0.65 -0.75 4.63 4.71 2hfvA13 HIS 91 HB2 -0.01 0.10 -0.31 -0.04 3.26 3.01 2hfvA13 HIS 91 HB3 -0.01 -0.04 -0.02 -0.04 3.20 3.09 2hfvA13 HIS 91 HD2 -0.01 0.05 0.03 -0.04 6.97 6.99 2hfvA13 HIS 91 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66 2hfvA13 GLU 92 H 0.09 0.15 0.20 -0.55 8.60 8.50 2hfvA13 GLU 92 HA 0.02 0.23 0.70 -0.75 4.29 4.49 2hfvA13 GLU 92 HB2 0.04 -0.05 0.11 -0.04 2.09 2.14 2hfvA13 GLU 92 HB3 0.03 0.09 0.25 -0.04 1.99 2.32 2hfvA13 GLU 92 HG2 0.12 -0.01 0.05 -0.04 2.34 2.46 2hfvA13 GLU 92 HG3 0.05 -0.06 0.06 -0.04 2.34 2.35 2hfvA13 LEU 93 H -0.02 0.00 -0.63 -0.55 8.37 7.18 2hfvA13 LEU 93 HA -0.01 0.10 0.71 -0.75 4.35 4.39 2hfvA13 LEU 93 HB2 -0.03 -0.04 -0.08 -0.04 1.64 1.46 2hfvA13 LEU 93 HB3 -0.03 0.09 0.01 -0.04 1.64 1.67 2hfvA13 LEU 93 HG -0.01 0.07 -0.09 -0.04 1.64 1.56 2hfvA13 LEU 93 HD13 0.01 -0.08 -0.03 -0.04 0.93 0.79 2hfvA13 LEU 93 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.77 2hfvA13 ARG 94 H -0.02 0.66 0.11 -0.55 8.46 8.66 2hfvA13 ARG 94 HA -0.03 0.13 0.80 -0.75 4.34 4.49 2hfvA13 ARG 94 HB2 -0.01 -0.03 -0.14 -0.04 1.90 1.67 2hfvA13 ARG 94 HB3 -0.02 0.33 0.12 -0.04 1.80 2.19 2hfvA13 ARG 94 HG2 -0.02 -0.16 -0.12 -0.04 1.67 1.33 2hfvA13 ARG 94 HG3 -0.01 0.02 -0.04 -0.04 1.67 1.60 2hfvA13 ARG 94 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.13 2hfvA13 ARG 94 HD3 -0.00 0.06 0.04 -0.04 3.22 3.27 2hfvA13 SER 95 H -0.04 0.31 -0.11 -0.55 8.46 8.08 2hfvA13 SER 95 HA -0.04 0.19 0.94 -0.75 4.49 4.82 2hfvA13 SER 95 HB2 -0.04 0.05 0.07 -0.04 3.95 3.98 2hfvA13 SER 95 HB3 -0.04 0.02 0.01 -0.04 3.93 3.88 2hfvA13 ASP 96 H -0.03 0.14 -0.11 -0.55 8.40 7.86 2hfvA13 ASP 96 HA -0.02 0.06 0.21 -0.75 4.63 4.13 2hfvA13 ASP 96 HB2 -0.02 0.33 0.50 -0.04 2.71 3.48 2hfvA13 ASP 96 HB3 -0.02 -0.09 -0.05 -0.04 2.70 2.50 2hfvA13 ASP 97 H -0.01 0.06 -0.09 -0.55 8.40 7.81 2hfvA13 ASP 97 HA 0.00 0.29 0.71 -0.75 4.63 4.87 2hfvA13 ASP 97 HB2 -0.00 0.04 -0.08 -0.04 2.71 2.63 2hfvA13 ASP 97 HB3 -0.00 0.00 0.02 -0.04 2.70 2.68