============================================================================= 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 40.654 16.740 26.127 -99.200 -91.000 HIS 6 0.900 32.568 20.570 27.195 -99.200 -91.000 HIS 7 0.900 35.992 17.665 21.006 -99.200 -91.000 HIS 8 0.900 28.164 19.053 21.789 -99.200 -91.000 HIS 9 0.900 33.229 21.400 15.103 -99.200 -91.000 HIS 10 0.900 28.411 15.536 14.077 -99.200 -91.000 TYR 18 0.840 16.521 10.187 -7.193 -99.200 -91.000 PHE 19 1.000 12.912 11.302 -1.982 -99.200 -91.000 HIS 22 0.900 3.982 11.713 -14.396 -99.200 -91.000 HIS 49 0.900 -6.884 7.791 1.951 -99.200 -91.000 HIS 73 0.900 -1.861 14.427 -2.161 -99.200 -91.000 HIS 91 0.900 10.100 -4.453 8.266 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hfvA15 MET 1 HA 0.01 -0.09 0.17 -0.75 4.52 3.84 2hfvA15 MET 1 HB2 0.01 0.02 -0.01 -0.04 2.15 2.11 2hfvA15 MET 1 HB3 0.01 -0.06 0.01 -0.04 2.03 1.94 2hfvA15 MET 1 HG2 0.00 0.01 0.03 -0.04 2.63 2.64 2hfvA15 MET 1 HG3 0.00 0.01 0.01 -0.04 2.56 2.54 2hfvA15 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 2hfvA15 GLY 2 H 0.01 0.01 0.07 -0.55 8.43 7.97 2hfvA15 GLY 2 HA2 0.02 -0.03 0.29 -0.51 4.01 3.77 2hfvA15 GLY 2 HA3 0.01 0.25 0.88 -0.51 4.01 4.65 2hfvA15 SER 3 H 0.02 0.05 0.04 -0.55 8.46 8.02 2hfvA15 SER 3 HA 0.03 0.27 0.94 -0.75 4.49 4.98 2hfvA15 SER 3 HB2 0.02 -0.03 0.19 -0.04 3.95 4.09 2hfvA15 SER 3 HB3 0.02 0.03 0.08 -0.04 3.93 4.01 2hfvA15 SER 4 H 0.06 0.32 -0.07 -0.55 8.46 8.23 2hfvA15 SER 4 HA 0.08 0.18 0.89 -0.75 4.49 4.88 2hfvA15 SER 4 HB2 0.05 0.02 -0.01 -0.04 3.95 3.97 2hfvA15 SER 4 HB3 0.06 0.00 -0.04 -0.04 3.93 3.92 2hfvA15 HIS 5 H 0.16 0.21 0.04 -0.55 8.41 8.27 2hfvA15 HIS 5 HA 0.07 0.17 0.85 -0.75 4.63 4.97 2hfvA15 HIS 5 HB2 0.04 0.01 -0.16 -0.04 3.26 3.11 2hfvA15 HIS 5 HB3 0.06 -0.00 0.14 -0.04 3.20 3.36 2hfvA15 HIS 5 HD2 0.03 0.07 0.05 -0.04 6.97 7.06 2hfvA15 HIS 5 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.65 2hfvA15 HIS 6 H 0.01 0.27 0.04 -0.55 8.41 8.18 2hfvA15 HIS 6 HA -0.00 0.17 0.94 -0.75 4.63 4.99 2hfvA15 HIS 6 HB2 0.02 0.02 -0.15 -0.04 3.26 3.12 2hfvA15 HIS 6 HB3 0.01 -0.01 0.01 -0.04 3.20 3.17 2hfvA15 HIS 6 HD2 0.02 -0.00 -0.12 -0.04 6.97 6.81 2hfvA15 HIS 6 HE1 -0.02 0.01 -0.08 -0.04 7.75 7.61 2hfvA15 HIS 7 H -0.28 0.28 0.12 -0.55 8.41 7.99 2hfvA15 HIS 7 HA -0.31 0.10 0.53 -0.75 4.63 4.20 2hfvA15 HIS 7 HB2 -0.12 0.02 0.06 -0.04 3.26 3.18 2hfvA15 HIS 7 HB3 -0.22 0.02 -0.23 -0.04 3.20 2.73 2hfvA15 HIS 7 HD2 -0.13 -0.01 -0.04 -0.04 6.97 6.74 2hfvA15 HIS 7 HE1 0.00 0.03 -0.03 -0.04 7.75 7.71 2hfvA15 HIS 8 H -0.08 0.23 0.05 -0.55 8.41 8.06 2hfvA15 HIS 8 HA -0.26 0.16 0.86 -0.75 4.63 4.63 2hfvA15 HIS 8 HB2 -0.17 0.02 -0.10 -0.04 3.26 2.96 2hfvA15 HIS 8 HB3 -0.05 0.00 0.13 -0.04 3.20 3.24 2hfvA15 HIS 8 HD2 0.01 -0.02 -0.14 -0.04 6.97 6.78 2hfvA15 HIS 8 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 2hfvA15 HIS 9 H -0.24 0.23 -0.05 -0.55 8.41 7.81 2hfvA15 HIS 9 HA -0.02 0.13 0.74 -0.75 4.63 4.72 2hfvA15 HIS 9 HB2 0.04 0.07 -0.18 -0.04 3.26 3.15 2hfvA15 HIS 9 HB3 0.07 -0.01 0.03 -0.04 3.20 3.25 2hfvA15 HIS 9 HD2 0.01 0.03 -0.00 -0.04 6.97 6.96 2hfvA15 HIS 9 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.68 2hfvA15 HIS 10 H -0.15 0.24 -0.01 -0.55 8.41 7.93 2hfvA15 HIS 10 HA -0.35 0.08 0.45 -0.75 4.63 4.07 2hfvA15 HIS 10 HB2 -0.23 0.06 -0.14 -0.04 3.26 2.91 2hfvA15 HIS 10 HB3 -0.19 -0.02 0.08 -0.04 3.20 3.03 2hfvA15 HIS 10 HD2 -0.10 0.06 0.08 -0.04 6.97 6.96 2hfvA15 HIS 10 HE1 -0.05 -0.02 -0.09 -0.04 7.75 7.55 2hfvA15 SER 11 H -0.49 0.25 0.11 -0.55 8.46 7.78 2hfvA15 SER 11 HA -0.14 0.17 0.86 -0.75 4.49 4.63 2hfvA15 SER 11 HB2 -0.14 -0.01 0.04 -0.04 3.95 3.80 2hfvA15 SER 11 HB3 -0.08 0.07 0.05 -0.04 3.93 3.93 2hfvA15 SER 12 H -0.10 0.26 0.19 -0.55 8.46 8.26 2hfvA15 SER 12 HA -0.12 0.18 0.82 -0.75 4.49 4.62 2hfvA15 SER 12 HB2 -0.04 0.02 -0.04 -0.04 3.95 3.85 2hfvA15 SER 12 HB3 -0.06 -0.04 0.09 -0.04 3.93 3.87 2hfvA15 GLY 13 H -0.04 0.10 0.04 -0.55 8.43 7.99 2hfvA15 GLY 13 HA2 -0.01 -0.01 0.27 -0.51 4.01 3.75 2hfvA15 GLY 13 HA3 -0.02 0.24 0.95 -0.51 4.01 4.67 2hfvA15 ARG 14 H -0.00 0.15 0.05 -0.55 8.46 8.11 2hfvA15 ARG 14 HA 0.00 0.14 0.53 -0.75 4.34 4.26 2hfvA15 ARG 14 HB2 0.00 0.01 0.06 -0.04 1.90 1.93 2hfvA15 ARG 14 HB3 -0.01 0.12 -0.00 -0.04 1.80 1.87 2hfvA15 ARG 14 HG2 -0.01 -0.11 -0.00 -0.04 1.67 1.51 2hfvA15 ARG 14 HG3 0.00 0.01 0.21 -0.04 1.67 1.84 2hfvA15 ARG 14 HD2 0.00 0.01 0.01 -0.04 3.22 3.19 2hfvA15 ARG 14 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 2hfvA15 GLU 15 H 0.01 0.33 0.08 -0.55 8.60 8.47 2hfvA15 GLU 15 HA 0.03 0.04 0.49 -0.75 4.29 4.10 2hfvA15 GLU 15 HB2 0.02 -0.04 -0.33 -0.04 2.09 1.69 2hfvA15 GLU 15 HB3 0.03 0.04 -0.06 -0.04 1.99 1.96 2hfvA15 GLU 15 HG2 0.03 0.11 0.18 -0.04 2.34 2.62 2hfvA15 GLU 15 HG3 0.05 0.02 0.02 -0.04 2.34 2.39 2hfvA15 ASN 16 H 0.06 -0.03 0.22 -0.55 8.53 8.23 2hfvA15 ASN 16 HA 0.05 0.10 0.30 -0.75 4.76 4.46 2hfvA15 ASN 16 HB2 0.03 0.01 0.21 -0.04 2.88 3.10 2hfvA15 ASN 16 HB3 0.02 0.22 0.16 -0.04 2.79 3.16 2hfvA15 ASN 16 HD21 0.04 0.02 -0.03 -0.04 7.03 7.02 2hfvA15 ASN 16 HD22 0.03 -0.02 -0.11 -0.04 7.74 7.60 2hfvA15 LEU 17 H 0.11 -0.07 0.22 -0.55 8.37 8.08 2hfvA15 LEU 17 HA 0.11 0.19 0.64 -0.75 4.35 4.52 2hfvA15 LEU 17 HB2 0.09 -0.00 0.09 -0.04 1.64 1.78 2hfvA15 LEU 17 HB3 0.13 0.01 0.08 -0.04 1.64 1.82 2hfvA15 LEU 17 HG 0.06 -0.15 -0.02 -0.04 1.64 1.48 2hfvA15 LEU 17 HD13 0.04 0.02 -0.00 -0.04 0.93 0.95 2hfvA15 LEU 17 HD23 0.05 0.04 -0.09 -0.04 0.89 0.85 2hfvA15 TYR 18 H 0.15 0.08 0.14 -0.55 8.29 8.11 2hfvA15 TYR 18 HA -0.03 -0.00 0.31 -0.75 4.56 4.08 2hfvA15 TYR 18 HB2 -0.06 -0.05 -0.50 -0.04 3.06 2.40 2hfvA15 TYR 18 HB3 -0.37 0.11 0.08 -0.04 2.98 2.75 2hfvA15 TYR 18 HD2 -0.34 0.00 0.04 -0.04 7.15 6.81 2hfvA15 TYR 18 HE2 -0.12 0.02 0.02 -0.04 6.85 6.72 2hfvA15 PHE 19 H -0.38 0.06 0.13 -0.55 8.34 7.60 2hfvA15 PHE 19 HA 0.02 0.00 0.32 -0.75 4.62 4.22 2hfvA15 PHE 19 HB2 0.05 0.35 0.11 -0.04 3.15 3.61 2hfvA15 PHE 19 HB3 0.03 -0.04 0.15 -0.04 3.06 3.17 2hfvA15 PHE 19 HD2 0.09 0.13 -0.15 -0.04 7.28 7.31 2hfvA15 PHE 19 HE2 0.06 0.01 -0.05 -0.04 7.38 7.36 2hfvA15 PHE 19 HZ 0.04 0.01 -0.06 -0.04 7.32 7.27 2hfvA15 GLN 20 H -0.16 0.13 0.13 -0.55 8.47 8.02 2hfvA15 GLN 20 HA 0.00 0.13 0.54 -0.75 4.36 4.28 2hfvA15 GLN 20 HB2 -0.10 -0.05 -0.02 -0.04 2.15 1.93 2hfvA15 GLN 20 HB3 -0.05 0.02 0.03 -0.04 2.02 1.98 2hfvA15 GLN 20 HG2 -0.00 0.08 0.03 -0.04 2.40 2.48 2hfvA15 GLN 20 HG3 -0.01 0.01 -0.56 -0.04 2.39 1.79 2hfvA15 GLN 20 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2hfvA15 GLN 20 HE22 0.01 0.08 -0.09 -0.04 7.69 7.64 2hfvA15 GLY 21 H -0.05 0.22 0.11 -0.55 8.43 8.16 2hfvA15 GLY 21 HA2 0.00 0.08 0.31 -0.51 4.01 3.89 2hfvA15 GLY 21 HA3 0.02 0.11 0.52 -0.51 4.01 4.14 2hfvA15 HIS 22 H 0.13 0.28 0.06 -0.55 8.41 8.33 2hfvA15 HIS 22 HA 0.00 0.14 0.95 -0.75 4.63 4.97 2hfvA15 HIS 22 HB2 -0.00 0.02 0.21 -0.04 3.26 3.45 2hfvA15 HIS 22 HB3 -0.00 0.01 0.16 -0.04 3.20 3.32 2hfvA15 HIS 22 HD2 -0.01 -0.06 -0.16 -0.04 6.97 6.69 2hfvA15 HIS 22 HE1 -0.00 0.00 -0.00 -0.04 7.75 7.70 2hfvA15 LEU 23 H 0.01 0.08 -0.10 -0.55 8.37 7.81 2hfvA15 LEU 23 HA 0.03 -0.10 0.35 -0.75 4.35 3.88 2hfvA15 LEU 23 HB2 0.03 0.26 0.17 -0.04 1.64 2.06 2hfvA15 LEU 23 HB3 0.00 0.05 0.09 -0.04 1.64 1.74 2hfvA15 LEU 23 HG 0.02 -0.05 -0.21 -0.04 1.64 1.36 2hfvA15 LEU 23 HD13 -0.02 0.02 -0.08 -0.04 0.93 0.80 2hfvA15 LEU 23 HD23 -0.02 0.03 0.09 -0.04 0.89 0.94 2hfvA15 ARG 24 H 0.03 0.29 0.07 -0.55 8.46 8.30 2hfvA15 ARG 24 HA 0.05 0.21 0.90 -0.75 4.34 4.74 2hfvA15 ARG 24 HB2 0.08 -0.04 -0.04 -0.04 1.90 1.86 2hfvA15 ARG 24 HB3 0.09 0.11 -0.09 -0.04 1.80 1.87 2hfvA15 ARG 24 HG2 0.08 -0.16 -0.59 -0.04 1.67 0.95 2hfvA15 ARG 24 HG3 0.16 0.02 -0.16 -0.04 1.67 1.65 2hfvA15 ARG 24 HD2 0.05 0.17 0.03 -0.04 3.22 3.43 2hfvA15 ARG 24 HD3 0.06 -0.04 -0.19 -0.04 3.22 3.00 2hfvA15 GLU 25 H 0.03 0.17 0.07 -0.55 8.60 8.33 2hfvA15 GLU 25 HA 0.02 0.05 0.64 -0.75 4.29 4.24 2hfvA15 GLU 25 HB2 0.02 0.04 0.03 -0.04 2.09 2.13 2hfvA15 GLU 25 HB3 0.02 -0.05 -0.00 -0.04 1.99 1.92 2hfvA15 GLU 25 HG2 0.02 -0.02 -0.40 -0.04 2.34 1.89 2hfvA15 GLU 25 HG3 0.01 0.01 -0.19 -0.04 2.34 2.13 2hfvA15 LEU 26 H 0.02 0.61 0.44 -0.55 8.37 8.90 2hfvA15 LEU 26 HA 0.04 0.12 0.47 -0.75 4.35 4.23 2hfvA15 LEU 26 HB2 0.03 -0.02 0.13 -0.04 1.64 1.74 2hfvA15 LEU 26 HB3 0.03 -0.02 0.14 -0.04 1.64 1.74 2hfvA15 LEU 26 HG 0.03 -0.03 -0.09 -0.04 1.64 1.51 2hfvA15 LEU 26 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.79 2hfvA15 LEU 26 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 2hfvA15 LEU 27 H 0.02 0.27 0.22 -0.55 8.37 8.34 2hfvA15 LEU 27 HA 0.01 0.16 0.60 -0.75 4.35 4.37 2hfvA15 LEU 27 HB2 0.01 0.26 -0.01 -0.04 1.64 1.86 2hfvA15 LEU 27 HB3 0.02 0.01 -0.34 -0.04 1.64 1.29 2hfvA15 LEU 27 HG 0.01 -0.03 -0.27 -0.04 1.64 1.31 2hfvA15 LEU 27 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 2hfvA15 LEU 27 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 2hfvA15 ARG 28 H 0.01 0.36 0.07 -0.55 8.46 8.35 2hfvA15 ARG 28 HA 0.00 0.18 0.92 -0.75 4.34 4.69 2hfvA15 ARG 28 HB2 0.01 -0.05 -0.17 -0.04 1.90 1.65 2hfvA15 ARG 28 HB3 0.00 0.02 0.08 -0.04 1.80 1.86 2hfvA15 ARG 28 HG2 0.00 0.03 -0.32 -0.04 1.67 1.34 2hfvA15 ARG 28 HG3 0.00 -0.00 -0.24 -0.04 1.67 1.40 2hfvA15 ARG 28 HD2 0.00 -0.01 -0.09 -0.04 3.22 3.08 2hfvA15 ARG 28 HD3 0.00 0.05 -0.11 -0.04 3.22 3.11 2hfvA15 THR 29 H 0.00 0.62 0.21 -0.55 8.28 8.56 2hfvA15 THR 29 HA 0.01 0.23 0.99 -0.75 4.39 4.87 2hfvA15 THR 29 HB 0.01 0.06 -0.09 -0.04 4.32 4.26 2hfvA15 THR 29 HG23 0.01 0.03 -0.06 -0.04 1.22 1.15 2hfvA15 ASN 30 H 0.01 0.14 0.20 -0.55 8.53 8.33 2hfvA15 ASN 30 HA 0.00 0.21 0.80 -0.75 4.76 5.02 2hfvA15 ASN 30 HB2 0.01 -0.01 0.02 -0.04 2.88 2.86 2hfvA15 ASN 30 HB3 0.00 0.04 0.07 -0.04 2.79 2.87 2hfvA15 ASN 30 HD21 0.01 0.08 -0.04 -0.04 7.03 7.03 2hfvA15 ASN 30 HD22 0.01 -0.04 0.05 -0.04 7.74 7.71 2hfvA15 ASP 31 H 0.01 -0.01 0.04 -0.55 8.40 7.89 2hfvA15 ASP 31 HA 0.00 0.20 0.72 -0.75 4.63 4.81 2hfvA15 ASP 31 HB2 0.01 0.12 0.07 -0.04 2.71 2.87 2hfvA15 ASP 31 HB3 0.01 -0.00 0.14 -0.04 2.70 2.81 2hfvA15 ALA 32 H -0.00 0.24 0.21 -0.55 8.40 8.30 2hfvA15 ALA 32 HA -0.01 0.17 0.47 -0.75 4.34 4.22 2hfvA15 ALA 32 HB3 -0.00 0.05 0.09 -0.04 1.41 1.51 2hfvA15 VAL 33 H -0.00 0.09 -0.02 -0.55 8.24 7.76 2hfvA15 VAL 33 HA -0.00 0.13 0.33 -0.75 4.13 3.84 2hfvA15 VAL 33 HB 0.00 -0.04 0.07 -0.04 2.12 2.11 2hfvA15 VAL 33 HG13 -0.00 0.03 -0.07 -0.04 0.97 0.89 2hfvA15 VAL 33 HG23 -0.00 0.02 0.07 -0.04 0.95 0.99 2hfvA15 LEU 34 H 0.00 0.06 -0.25 -0.55 8.37 7.64 2hfvA15 LEU 34 HA 0.01 0.11 0.41 -0.75 4.35 4.13 2hfvA15 LEU 34 HB2 0.01 0.01 0.07 -0.04 1.64 1.70 2hfvA15 LEU 34 HB3 0.01 0.06 0.02 -0.04 1.64 1.70 2hfvA15 LEU 34 HG 0.01 -0.01 -0.16 -0.04 1.64 1.44 2hfvA15 LEU 34 HD13 0.02 0.03 0.06 -0.04 0.93 1.00 2hfvA15 LEU 34 HD23 0.03 0.00 -0.00 -0.04 0.89 0.88 2hfvA15 LEU 35 H -0.00 0.21 -0.41 -0.55 8.37 7.62 2hfvA15 LEU 35 HA -0.01 0.02 0.33 -0.75 4.35 3.94 2hfvA15 LEU 35 HB2 -0.01 0.12 0.18 -0.04 1.64 1.89 2hfvA15 LEU 35 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.54 2hfvA15 LEU 35 HG -0.00 0.11 0.05 -0.04 1.64 1.75 2hfvA15 LEU 35 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 2hfvA15 LEU 35 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 2hfvA15 SER 36 H -0.01 0.59 -0.14 -0.55 8.46 8.35 2hfvA15 SER 36 HA -0.02 0.02 0.38 -0.75 4.49 4.12 2hfvA15 SER 36 HB2 -0.00 0.13 0.12 -0.04 3.95 4.15 2hfvA15 SER 36 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.91 2hfvA15 ALA 37 H -0.00 0.36 -0.31 -0.55 8.40 7.91 2hfvA15 ALA 37 HA 0.00 0.07 0.41 -0.75 4.34 4.08 2hfvA15 ALA 37 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 2hfvA15 VAL 38 H 0.00 0.69 0.06 -0.55 8.24 8.44 2hfvA15 VAL 38 HA 0.02 0.03 0.35 -0.75 4.13 3.76 2hfvA15 VAL 38 HB 0.00 0.05 0.06 -0.04 2.12 2.19 2hfvA15 VAL 38 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 2hfvA15 VAL 38 HG23 0.02 0.03 0.00 -0.04 0.95 0.96 2hfvA15 GLY 39 H -0.02 0.59 -0.29 -0.55 8.43 8.17 2hfvA15 GLY 39 HA2 -0.06 -0.02 0.32 -0.51 4.01 3.74 2hfvA15 GLY 39 HA3 -0.07 0.14 0.27 -0.51 4.01 3.83 2hfvA15 ALA 40 H -0.00 0.54 -0.19 -0.55 8.40 8.20 2hfvA15 ALA 40 HA 0.03 -0.01 0.38 -0.75 4.34 3.98 2hfvA15 ALA 40 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 2hfvA15 LEU 41 H 0.02 0.45 -0.36 -0.55 8.37 7.94 2hfvA15 LEU 41 HA 0.03 0.05 0.42 -0.75 4.35 4.09 2hfvA15 LEU 41 HB2 0.03 0.11 0.15 -0.04 1.64 1.88 2hfvA15 LEU 41 HB3 0.03 -0.04 -0.03 -0.04 1.64 1.55 2hfvA15 LEU 41 HG 0.02 0.33 0.05 -0.04 1.64 2.00 2hfvA15 LEU 41 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.75 2hfvA15 LEU 41 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2hfvA15 LEU 42 H 0.06 0.57 -0.07 -0.55 8.37 8.39 2hfvA15 LEU 42 HA 0.06 0.03 0.38 -0.75 4.35 4.07 2hfvA15 LEU 42 HB2 0.19 0.08 -0.02 -0.04 1.64 1.85 2hfvA15 LEU 42 HB3 0.13 -0.03 -0.13 -0.04 1.64 1.57 2hfvA15 LEU 42 HG 0.06 0.20 0.05 -0.04 1.64 1.91 2hfvA15 LEU 42 HD13 0.07 -0.00 -0.11 -0.04 0.93 0.85 2hfvA15 LEU 42 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.83 2hfvA15 ASP 43 H 0.14 0.49 -0.31 -0.55 8.40 8.16 2hfvA15 ASP 43 HA 0.16 0.01 0.51 -0.75 4.63 4.56 2hfvA15 ASP 43 HB2 0.18 0.13 0.07 -0.04 2.71 3.05 2hfvA15 ASP 43 HB3 0.09 -0.01 0.15 -0.04 2.70 2.88 2hfvA15 GLY 44 H 0.06 0.70 0.03 -0.55 8.43 8.67 2hfvA15 GLY 44 HA2 0.03 0.03 0.32 -0.51 4.01 3.87 2hfvA15 GLY 44 HA3 0.03 0.08 0.35 -0.51 4.01 3.96 2hfvA15 ALA 45 H 0.03 0.38 -0.25 -0.55 8.40 8.02 2hfvA15 ALA 45 HA 0.01 0.12 0.56 -0.75 4.34 4.27 2hfvA15 ALA 45 HB3 0.01 -0.01 0.10 -0.04 1.41 1.48 2hfvA15 ASP 46 H 0.02 0.26 -0.84 -0.55 8.40 7.29 2hfvA15 ASP 46 HA -0.02 0.07 0.29 -0.75 4.63 4.21 2hfvA15 ASP 46 HB2 -0.01 0.04 -0.16 -0.04 2.71 2.54 2hfvA15 ASP 46 HB3 -0.01 0.15 0.01 -0.04 2.70 2.80 2hfvA15 ILE 47 H 0.01 0.19 -0.31 -0.55 8.25 7.59 2hfvA15 ILE 47 HA 0.00 0.06 0.35 -0.75 4.18 3.84 2hfvA15 ILE 47 HB 0.05 -0.04 0.12 -0.04 1.89 1.98 2hfvA15 ILE 47 HG12 0.02 0.01 -0.09 -0.04 1.49 1.39 2hfvA15 ILE 47 HG13 0.02 -0.05 -0.05 -0.04 1.21 1.09 2hfvA15 ILE 47 HG23 0.05 -0.02 -0.03 -0.04 0.93 0.88 2hfvA15 ILE 47 HD13 0.00 0.01 -0.06 -0.04 0.88 0.79 2hfvA15 GLY 48 H -0.01 0.29 -0.18 -0.55 8.43 7.99 2hfvA15 GLY 48 HA2 -0.09 -0.01 0.30 -0.51 4.01 3.70 2hfvA15 GLY 48 HA3 0.26 0.17 0.87 -0.51 4.01 4.79 2hfvA15 HIS 49 H -0.38 0.24 0.13 -0.55 8.41 7.85 2hfvA15 HIS 49 HA -0.02 0.28 0.90 -0.75 4.63 5.03 2hfvA15 HIS 49 HB2 -0.00 -0.01 -0.09 -0.04 3.26 3.11 2hfvA15 HIS 49 HB3 0.01 0.02 -0.20 -0.04 3.20 2.99 2hfvA15 HIS 49 HD2 0.02 -0.01 -0.33 -0.04 6.97 6.60 2hfvA15 HIS 49 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 2hfvA15 LEU 50 H 0.05 0.68 0.23 -0.55 8.37 8.78 2hfvA15 LEU 50 HA 0.07 0.19 0.99 -0.75 4.35 4.84 2hfvA15 LEU 50 HB2 -0.05 -0.00 0.00 -0.04 1.64 1.55 2hfvA15 LEU 50 HB3 -0.00 -0.09 0.25 -0.04 1.64 1.76 2hfvA15 LEU 50 HG -0.01 -0.03 -0.01 -0.04 1.64 1.55 2hfvA15 LEU 50 HD13 0.01 0.02 -0.09 -0.04 0.93 0.83 2hfvA15 LEU 50 HD23 -0.01 0.01 0.04 -0.04 0.89 0.89 2hfvA15 VAL 51 H 0.10 0.23 -0.03 -0.55 8.24 8.00 2hfvA15 VAL 51 HA -0.00 0.31 0.96 -0.75 4.13 4.64 2hfvA15 VAL 51 HB -0.07 -0.04 0.12 -0.04 2.12 2.09 2hfvA15 VAL 51 HG13 -0.05 0.01 -0.19 -0.04 0.97 0.71 2hfvA15 VAL 51 HG23 -0.21 -0.00 -0.19 -0.04 0.95 0.51 2hfvA15 LEU 52 H -0.03 0.29 0.18 -0.55 8.37 8.27 2hfvA15 LEU 52 HA -0.01 0.07 0.52 -0.75 4.35 4.18 2hfvA15 LEU 52 HB2 0.00 0.09 -0.21 -0.04 1.64 1.48 2hfvA15 LEU 52 HB3 -0.01 0.01 -0.08 -0.04 1.64 1.53 2hfvA15 LEU 52 HG -0.00 0.13 0.06 -0.04 1.64 1.78 2hfvA15 LEU 52 HD13 0.00 -0.02 0.11 -0.04 0.93 0.99 2hfvA15 LEU 52 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 2hfvA15 ASP 53 H -0.01 0.13 0.13 -0.55 8.40 8.10 2hfvA15 ASP 53 HA -0.02 0.07 0.54 -0.75 4.63 4.47 2hfvA15 ASP 53 HB2 -0.01 0.02 0.12 -0.04 2.71 2.80 2hfvA15 ASP 53 HB3 -0.01 0.04 0.07 -0.04 2.70 2.76 2hfvA15 GLN 54 H -0.01 0.10 0.17 -0.55 8.47 8.18 2hfvA15 GLN 54 HA -0.01 0.24 0.76 -0.75 4.36 4.60 2hfvA15 GLN 54 HB2 -0.01 0.22 0.22 -0.04 2.15 2.55 2hfvA15 GLN 54 HB3 -0.01 0.03 -0.10 -0.04 2.02 1.90 2hfvA15 GLN 54 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.36 2hfvA15 GLN 54 HG3 -0.01 -0.10 0.10 -0.04 2.39 2.33 2hfvA15 GLN 54 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 2hfvA15 GLN 54 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.59 2hfvA15 ASN 55 H -0.01 0.13 -0.06 -0.55 8.53 8.05 2hfvA15 ASN 55 HA -0.00 0.14 0.76 -0.75 4.76 4.90 2hfvA15 ASN 55 HB2 -0.00 -0.02 -0.18 -0.04 2.88 2.63 2hfvA15 ASN 55 HB3 -0.00 -0.02 -0.00 -0.04 2.79 2.72 2hfvA15 ASN 55 HD21 -0.00 -0.07 0.04 -0.04 7.03 6.95 2hfvA15 ASN 55 HD22 -0.00 -0.04 0.12 -0.04 7.74 7.78 2hfvA15 MET 56 H -0.00 0.13 0.14 -0.55 8.47 8.20 2hfvA15 MET 56 HA -0.00 0.10 0.51 -0.75 4.52 4.37 2hfvA15 MET 56 HB2 -0.00 0.07 0.13 -0.04 2.15 2.31 2hfvA15 MET 56 HB3 -0.00 0.01 -0.09 -0.04 2.03 1.91 2hfvA15 MET 56 HG2 -0.00 0.07 0.02 -0.04 2.63 2.68 2hfvA15 MET 56 HG3 -0.00 0.02 -0.06 -0.04 2.56 2.48 2hfvA15 MET 56 HE3 -0.00 0.02 0.11 -0.04 2.10 2.18 2hfvA15 SER 57 H -0.00 0.16 0.05 -0.55 8.46 8.12 2hfvA15 SER 57 HA -0.00 0.14 0.62 -0.75 4.49 4.49 2hfvA15 SER 57 HB2 -0.00 0.01 0.20 -0.04 3.95 4.12 2hfvA15 SER 57 HB3 -0.00 0.02 0.15 -0.04 3.93 4.06 2hfvA15 ILE 58 H -0.00 0.53 -0.26 -0.55 8.25 7.97 2hfvA15 ILE 58 HA -0.00 -0.02 0.25 -0.75 4.18 3.66 2hfvA15 ILE 58 HB -0.00 0.26 0.35 -0.04 1.89 2.46 2hfvA15 ILE 58 HG12 -0.00 -0.05 -0.29 -0.04 1.49 1.11 2hfvA15 ILE 58 HG13 -0.00 0.00 -0.05 -0.04 1.21 1.12 2hfvA15 ILE 58 HG23 -0.00 -0.03 -0.08 -0.04 0.93 0.78 2hfvA15 ILE 58 HD13 -0.00 0.01 0.02 -0.04 0.88 0.87 2hfvA15 LEU 59 H -0.00 0.26 -0.25 -0.55 8.37 7.83 2hfvA15 LEU 59 HA -0.00 0.09 0.43 -0.75 4.35 4.12 2hfvA15 LEU 59 HB2 -0.00 0.19 -0.21 -0.04 1.64 1.57 2hfvA15 LEU 59 HB3 -0.00 -0.09 -0.04 -0.04 1.64 1.47 2hfvA15 LEU 59 HG -0.00 -0.03 -0.23 -0.04 1.64 1.33 2hfvA15 LEU 59 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 2hfvA15 LEU 59 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 2hfvA15 GLU 60 H -0.00 0.20 -0.03 -0.55 8.60 8.22 2hfvA15 GLU 60 HA -0.00 0.05 0.35 -0.75 4.29 3.93 2hfvA15 GLU 60 HB2 -0.00 0.02 0.03 -0.04 2.09 2.10 2hfvA15 GLU 60 HB3 -0.00 0.01 -0.01 -0.04 1.99 1.95 2hfvA15 GLU 60 HG2 -0.00 0.17 -0.34 -0.04 2.34 2.12 2hfvA15 GLU 60 HG3 -0.00 -0.01 0.08 -0.04 2.34 2.37 2hfvA15 GLY 61 H -0.00 0.87 0.33 -0.55 8.43 9.08 2hfvA15 GLY 61 HA2 -0.00 0.15 0.90 -0.51 4.01 4.54 2hfvA15 GLY 61 HA3 -0.00 0.03 0.27 -0.51 4.01 3.80 2hfvA15 SER 62 H -0.00 0.23 0.02 -0.55 8.46 8.16 2hfvA15 SER 62 HA -0.00 0.01 0.41 -0.75 4.49 4.16 2hfvA15 SER 62 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 2hfvA15 SER 62 HB3 -0.00 0.04 0.03 -0.04 3.93 3.96 2hfvA15 LEU 63 H -0.00 0.08 -0.15 -0.55 8.37 7.76 2hfvA15 LEU 63 HA -0.00 0.23 0.92 -0.75 4.35 4.75 2hfvA15 LEU 63 HB2 -0.00 0.01 -0.05 -0.04 1.64 1.56 2hfvA15 LEU 63 HB3 -0.00 -0.03 0.17 -0.04 1.64 1.74 2hfvA15 LEU 63 HG -0.00 0.02 -0.13 -0.04 1.64 1.49 2hfvA15 LEU 63 HD13 -0.00 0.01 0.04 -0.04 0.93 0.93 2hfvA15 LEU 63 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 2hfvA15 GLY 64 H -0.00 0.21 -0.04 -0.55 8.43 8.05 2hfvA15 GLY 64 HA2 -0.00 0.11 0.71 -0.51 4.01 4.33 2hfvA15 GLY 64 HA3 -0.00 0.03 0.28 -0.51 4.01 3.82 2hfvA15 VAL 65 H -0.00 0.16 0.10 -0.55 8.24 7.95 2hfvA15 VAL 65 HA -0.00 0.20 0.94 -0.75 4.13 4.51 2hfvA15 VAL 65 HB 0.00 -0.02 0.23 -0.04 2.12 2.30 2hfvA15 VAL 65 HG13 0.00 0.02 -0.03 -0.04 0.97 0.91 2hfvA15 VAL 65 HG23 0.00 0.01 -0.05 -0.04 0.95 0.87 2hfvA15 ILE 66 H -0.00 0.36 0.05 -0.55 8.25 8.10 2hfvA15 ILE 66 HA -0.00 0.19 0.93 -0.75 4.18 4.55 2hfvA15 ILE 66 HB -0.00 0.19 0.25 -0.04 1.89 2.29 2hfvA15 ILE 66 HG12 -0.00 -0.08 -0.22 -0.04 1.49 1.15 2hfvA15 ILE 66 HG13 -0.00 -0.05 -0.14 -0.04 1.21 0.97 2hfvA15 ILE 66 HG23 -0.00 -0.00 -0.17 -0.04 0.93 0.72 2hfvA15 ILE 66 HD13 -0.00 0.02 -0.10 -0.04 0.88 0.76 2hfvA15 PRO 67 HA -0.00 0.11 0.58 -0.51 4.44 4.62 2hfvA15 PRO 67 HB2 0.00 0.00 -0.08 -0.04 2.28 2.16 2hfvA15 PRO 67 HB3 0.00 -0.04 -0.04 -0.04 2.02 1.90 2hfvA15 PRO 67 HG2 -0.00 0.00 0.11 -0.04 2.03 2.11 2hfvA15 PRO 67 HG3 0.00 0.02 0.05 -0.04 2.03 2.07 2hfvA15 PRO 67 HD2 -0.00 0.06 0.25 -0.04 3.68 3.95 2hfvA15 PRO 67 HD3 -0.00 0.25 0.08 -0.04 3.65 3.94 2hfvA15 ARG 68 H -0.00 0.25 0.32 -0.55 8.46 8.47 2hfvA15 ARG 68 HA -0.00 0.15 0.85 -0.75 4.34 4.59 2hfvA15 ARG 68 HB2 -0.01 0.06 -0.01 -0.04 1.90 1.90 2hfvA15 ARG 68 HB3 -0.01 -0.08 0.08 -0.04 1.80 1.75 2hfvA15 ARG 68 HG2 -0.02 0.04 0.03 -0.04 1.67 1.67 2hfvA15 ARG 68 HG3 -0.02 0.03 -0.19 -0.04 1.67 1.46 2hfvA15 ARG 68 HD2 -0.01 0.01 0.13 -0.04 3.22 3.31 2hfvA15 ARG 68 HD3 -0.01 0.08 -0.01 -0.04 3.22 3.25 2hfvA15 ARG 69 H -0.00 0.20 0.22 -0.55 8.46 8.32 2hfvA15 ARG 69 HA 0.00 0.22 1.17 -0.75 4.34 4.98 2hfvA15 ARG 69 HB2 0.01 -0.00 -0.03 -0.04 1.90 1.83 2hfvA15 ARG 69 HB3 0.00 -0.01 -0.03 -0.04 1.80 1.72 2hfvA15 ARG 69 HG2 0.00 0.00 0.11 -0.04 1.67 1.75 2hfvA15 ARG 69 HG3 0.00 0.01 -0.05 -0.04 1.67 1.59 2hfvA15 ARG 69 HD2 0.01 -0.04 -0.09 -0.04 3.22 3.05 2hfvA15 ARG 69 HD3 0.00 0.02 -0.06 -0.04 3.22 3.15 2hfvA15 VAL 70 H 0.01 0.61 0.32 -0.55 8.24 8.63 2hfvA15 VAL 70 HA 0.01 0.26 0.99 -0.75 4.13 4.63 2hfvA15 VAL 70 HB 0.02 -0.08 0.15 -0.04 2.12 2.16 2hfvA15 VAL 70 HG13 0.04 -0.00 -0.21 -0.04 0.97 0.76 2hfvA15 VAL 70 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.74 2hfvA15 LEU 71 H 0.01 0.46 0.21 -0.55 8.37 8.51 2hfvA15 LEU 71 HA 0.01 0.10 1.10 -0.75 4.35 4.81 2hfvA15 LEU 71 HB2 -0.00 0.07 0.16 -0.04 1.64 1.82 2hfvA15 LEU 71 HB3 -0.01 0.05 -0.05 -0.04 1.64 1.59 2hfvA15 LEU 71 HG 0.01 -0.08 -0.17 -0.04 1.64 1.37 2hfvA15 LEU 71 HD13 0.01 -0.01 -0.26 -0.04 0.93 0.63 2hfvA15 LEU 71 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 2hfvA15 VAL 72 H 0.01 0.42 0.23 -0.55 8.24 8.35 2hfvA15 VAL 72 HA -0.04 0.29 0.86 -0.75 4.13 4.50 2hfvA15 VAL 72 HB 0.06 -0.02 0.09 -0.04 2.12 2.20 2hfvA15 VAL 72 HG13 0.04 0.02 -0.13 -0.04 0.97 0.87 2hfvA15 VAL 72 HG23 0.04 0.02 -0.14 -0.04 0.95 0.82 2hfvA15 HIS 73 H 0.08 0.29 0.08 -0.55 8.41 8.32 2hfvA15 HIS 73 HA 0.01 0.08 0.59 -0.75 4.63 4.55 2hfvA15 HIS 73 HB2 -0.01 0.06 0.16 -0.04 3.26 3.43 2hfvA15 HIS 73 HB3 -0.01 -0.10 0.06 -0.04 3.20 3.11 2hfvA15 HIS 73 HD2 -0.02 0.27 0.20 -0.04 6.97 7.38 2hfvA15 HIS 73 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 2hfvA15 GLU 74 H 0.06 0.21 0.22 -0.55 8.60 8.54 2hfvA15 GLU 74 HA 0.06 0.11 0.31 -0.75 4.29 4.01 2hfvA15 GLU 74 HB2 0.04 0.12 -0.05 -0.04 2.09 2.15 2hfvA15 GLU 74 HB3 0.04 -0.08 0.05 -0.04 1.99 1.95 2hfvA15 GLU 74 HG2 0.04 -0.03 0.18 -0.04 2.34 2.49 2hfvA15 GLU 74 HG3 0.03 0.05 0.04 -0.04 2.34 2.42 2hfvA15 ASP 75 H 0.07 0.06 -0.22 -0.55 8.40 7.77 2hfvA15 ASP 75 HA 0.01 0.18 0.38 -0.75 4.63 4.45 2hfvA15 ASP 75 HB2 -0.01 0.04 -0.03 -0.04 2.71 2.68 2hfvA15 ASP 75 HB3 -0.01 0.07 0.12 -0.04 2.70 2.84 2hfvA15 ASP 76 H 0.06 0.29 -0.69 -0.55 8.40 7.51 2hfvA15 ASP 76 HA -0.01 0.20 0.80 -0.75 4.63 4.86 2hfvA15 ASP 76 HB2 0.01 0.01 0.02 -0.04 2.71 2.71 2hfvA15 ASP 76 HB3 0.07 0.03 0.12 -0.04 2.70 2.89 2hfvA15 LEU 77 H -0.01 0.38 -0.44 -0.55 8.37 7.75 2hfvA15 LEU 77 HA 0.00 0.04 0.29 -0.75 4.35 3.92 2hfvA15 LEU 77 HB2 -0.03 0.32 0.16 -0.04 1.64 2.04 2hfvA15 LEU 77 HB3 -0.26 0.00 -0.00 -0.04 1.64 1.34 2hfvA15 LEU 77 HG 0.21 0.01 -0.03 -0.04 1.64 1.79 2hfvA15 LEU 77 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.86 2hfvA15 LEU 77 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.87 2hfvA15 ALA 78 H -0.12 0.19 -0.19 -0.55 8.40 7.73 2hfvA15 ALA 78 HA -0.12 0.09 0.31 -0.75 4.34 3.87 2hfvA15 ALA 78 HB3 -0.12 0.03 0.03 -0.04 1.41 1.31 2hfvA15 GLY 79 H -0.04 0.12 -0.52 -0.55 8.43 7.44 2hfvA15 GLY 79 HA2 -0.02 0.09 0.37 -0.51 4.01 3.94 2hfvA15 GLY 79 HA3 -0.01 0.07 0.31 -0.51 4.01 3.87 2hfvA15 ALA 80 H 0.00 0.59 0.08 -0.55 8.40 8.53 2hfvA15 ALA 80 HA 0.02 0.05 0.34 -0.75 4.34 3.99 2hfvA15 ALA 80 HB3 0.03 0.02 0.06 -0.04 1.41 1.49 2hfvA15 ARG 81 H -0.00 0.42 -0.23 -0.55 8.46 8.10 2hfvA15 ARG 81 HA 0.02 0.00 0.36 -0.75 4.34 3.96 2hfvA15 ARG 81 HB2 0.01 -0.03 0.02 -0.04 1.90 1.86 2hfvA15 ARG 81 HB3 0.01 0.02 0.08 -0.04 1.80 1.87 2hfvA15 ARG 81 HG2 -0.04 0.18 0.14 -0.04 1.67 1.91 2hfvA15 ARG 81 HG3 -0.02 0.02 -0.12 -0.04 1.67 1.51 2hfvA15 ARG 81 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.07 2hfvA15 ARG 81 HD3 -0.11 -0.09 -0.16 -0.04 3.22 2.82 2hfvA15 ARG 82 H -0.01 0.35 -0.41 -0.55 8.46 7.84 2hfvA15 ARG 82 HA -0.00 0.02 0.41 -0.75 4.34 4.02 2hfvA15 ARG 82 HB2 -0.02 0.19 0.20 -0.04 1.90 2.23 2hfvA15 ARG 82 HB3 -0.01 0.13 0.18 -0.04 1.80 2.06 2hfvA15 ARG 82 HG2 -0.00 -0.05 -0.11 -0.04 1.67 1.47 2hfvA15 ARG 82 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.64 2hfvA15 ARG 82 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 2hfvA15 ARG 82 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 2hfvA15 LEU 83 H 0.01 0.46 -0.19 -0.55 8.37 8.10 2hfvA15 LEU 83 HA 0.01 0.05 0.38 -0.75 4.35 4.03 2hfvA15 LEU 83 HB2 0.01 0.07 0.11 -0.04 1.64 1.78 2hfvA15 LEU 83 HB3 0.02 0.15 0.14 -0.04 1.64 1.90 2hfvA15 LEU 83 HG 0.02 -0.06 -0.15 -0.04 1.64 1.41 2hfvA15 LEU 83 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 2hfvA15 LEU 83 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 2hfvA15 LEU 84 H 0.02 0.47 -0.19 -0.55 8.37 8.12 2hfvA15 LEU 84 HA 0.02 0.01 0.38 -0.75 4.35 4.01 2hfvA15 LEU 84 HB2 0.02 0.15 0.06 -0.04 1.64 1.83 2hfvA15 LEU 84 HB3 0.03 -0.10 -0.10 -0.04 1.64 1.43 2hfvA15 LEU 84 HG 0.02 0.26 0.04 -0.04 1.64 1.92 2hfvA15 LEU 84 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 2hfvA15 LEU 84 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 2hfvA15 THR 85 H 0.01 0.50 -0.30 -0.55 8.28 7.95 2hfvA15 THR 85 HA 0.02 0.00 0.48 -0.75 4.39 4.14 2hfvA15 THR 85 HB 0.01 0.10 0.16 -0.04 4.32 4.55 2hfvA15 THR 85 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 2hfvA15 ASP 86 H 0.01 0.56 -0.14 -0.55 8.40 8.28 2hfvA15 ASP 86 HA 0.01 0.05 0.46 -0.75 4.63 4.40 2hfvA15 ASP 86 HB2 0.01 0.01 0.11 -0.04 2.71 2.79 2hfvA15 ASP 86 HB3 0.01 0.08 0.15 -0.04 2.70 2.90 2hfvA15 ALA 87 H 0.01 0.43 -0.14 -0.55 8.40 8.15 2hfvA15 ALA 87 HA 0.01 0.07 0.49 -0.75 4.34 4.15 2hfvA15 ALA 87 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2hfvA15 GLY 88 H 0.01 0.32 -0.44 -0.55 8.43 7.77 2hfvA15 GLY 88 HA2 0.02 0.14 0.29 -0.51 4.01 3.94 2hfvA15 GLY 88 HA3 0.01 0.16 0.63 -0.51 4.01 4.29 2hfvA15 LEU 89 H 0.02 0.14 -0.32 -0.55 8.37 7.66 2hfvA15 LEU 89 HA 0.02 0.12 0.34 -0.75 4.35 4.08 2hfvA15 LEU 89 HB2 0.02 0.02 0.00 -0.04 1.64 1.64 2hfvA15 LEU 89 HB3 0.02 -0.10 0.10 -0.04 1.64 1.63 2hfvA15 LEU 89 HG 0.01 0.12 -0.12 -0.04 1.64 1.61 2hfvA15 LEU 89 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2hfvA15 LEU 89 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 2hfvA15 ALA 90 H 0.04 0.25 -0.64 -0.55 8.40 7.50 2hfvA15 ALA 90 HA 0.05 -0.03 0.51 -0.75 4.34 4.11 2hfvA15 ALA 90 HB3 0.03 -0.01 -0.17 -0.04 1.41 1.22 2hfvA15 HIS 91 H 0.10 0.09 0.21 -0.55 8.41 8.27 2hfvA15 HIS 91 HA 0.01 0.21 0.73 -0.75 4.63 4.83 2hfvA15 HIS 91 HB2 0.01 0.14 -0.20 -0.04 3.26 3.18 2hfvA15 HIS 91 HB3 0.01 -0.05 0.00 -0.04 3.20 3.11 2hfvA15 HIS 91 HD2 0.01 0.05 0.06 -0.04 6.97 7.04 2hfvA15 HIS 91 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 2hfvA15 GLU 92 H 0.08 0.07 0.17 -0.55 8.60 8.37 2hfvA15 GLU 92 HA -0.09 0.21 0.54 -0.75 4.29 4.19 2hfvA15 GLU 92 HB2 0.04 -0.03 0.11 -0.04 2.09 2.16 2hfvA15 GLU 92 HB3 0.01 0.02 0.17 -0.04 1.99 2.15 2hfvA15 GLU 92 HG2 0.06 -0.08 0.05 -0.04 2.34 2.32 2hfvA15 GLU 92 HG3 0.06 0.08 0.02 -0.04 2.34 2.46 2hfvA15 LEU 93 H -0.04 0.13 -0.81 -0.55 8.37 7.11 2hfvA15 LEU 93 HA 0.01 0.08 0.41 -0.75 4.35 4.09 2hfvA15 LEU 93 HB2 -0.00 0.02 -0.04 -0.04 1.64 1.57 2hfvA15 LEU 93 HB3 0.02 0.11 0.05 -0.04 1.64 1.78 2hfvA15 LEU 93 HG 0.02 -0.11 -0.10 -0.04 1.64 1.41 2hfvA15 LEU 93 HD13 0.01 -0.02 -0.35 -0.04 0.93 0.53 2hfvA15 LEU 93 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 2hfvA15 ARG 94 H 0.02 0.82 0.44 -0.55 8.46 9.19 2hfvA15 ARG 94 HA -0.00 0.18 0.87 -0.75 4.34 4.64 2hfvA15 ARG 94 HB2 0.00 -0.07 -0.07 -0.04 1.90 1.72 2hfvA15 ARG 94 HB3 0.01 -0.01 -0.23 -0.04 1.80 1.53 2hfvA15 ARG 94 HG2 0.00 -0.04 -0.05 -0.04 1.67 1.54 2hfvA15 ARG 94 HG3 0.00 -0.12 0.05 -0.04 1.67 1.57 2hfvA15 ARG 94 HD2 -0.01 0.15 0.12 -0.04 3.22 3.45 2hfvA15 ARG 94 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 2hfvA15 SER 95 H 0.01 0.20 0.08 -0.55 8.46 8.20 2hfvA15 SER 95 HA 0.04 0.16 0.59 -0.75 4.49 4.52 2hfvA15 SER 95 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 2hfvA15 SER 95 HB3 0.02 -0.03 -0.03 -0.04 3.93 3.86 2hfvA15 ASP 96 H 0.03 0.19 0.04 -0.55 8.40 8.11 2hfvA15 ASP 96 HA 0.01 0.18 0.86 -0.75 4.63 4.92 2hfvA15 ASP 96 HB2 0.02 -0.01 0.01 -0.04 2.71 2.69 2hfvA15 ASP 96 HB3 0.02 -0.04 0.23 -0.04 2.70 2.87 2hfvA15 ASP 97 H 0.01 0.39 -0.02 -0.55 8.40 8.23 2hfvA15 ASP 97 HA 0.01 0.13 0.23 -0.75 4.63 4.25 2hfvA15 ASP 97 HB2 0.02 0.01 0.08 -0.04 2.71 2.78 2hfvA15 ASP 97 HB3 0.02 0.14 -0.07 -0.04 2.70 2.75