============================================================================= 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 16.092 66.399 0.855 -99.200 -91.000 HIS 6 0.900 15.155 60.698 7.301 -99.200 -91.000 HIS 7 0.900 9.902 58.710 0.641 -99.200 -91.000 HIS 8 0.900 13.865 53.019 4.043 -99.200 -91.000 HIS 9 0.900 6.280 52.314 1.524 -99.200 -91.000 HIS 10 0.900 9.941 49.929 -5.728 -99.200 -91.000 TYR 18 0.840 0.318 27.839 -7.143 -99.200 -91.000 PHE 19 1.000 2.077 21.511 -13.097 -99.200 -91.000 HIS 22 0.900 4.733 11.528 -9.492 -99.200 -91.000 HIS 49 0.900 -5.418 7.376 1.672 -99.200 -91.000 HIS 73 0.900 -0.280 16.066 -4.015 -99.200 -91.000 HIS 91 0.900 8.749 -2.138 11.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hfvA5 MET 1 HA -0.00 -0.01 0.13 -0.75 4.52 3.88 2hfvA5 MET 1 HB2 -0.00 -0.00 0.12 -0.04 2.15 2.23 2hfvA5 MET 1 HB3 0.00 0.00 0.06 -0.04 2.03 2.05 2hfvA5 MET 1 HG2 -0.00 0.01 -0.19 -0.04 2.63 2.41 2hfvA5 MET 1 HG3 -0.00 0.00 -0.01 -0.04 2.56 2.51 2hfvA5 MET 1 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 2hfvA5 GLY 2 H -0.01 0.27 0.00 -0.55 8.43 8.15 2hfvA5 GLY 2 HA2 -0.03 0.21 0.90 -0.51 4.01 4.58 2hfvA5 GLY 2 HA3 -0.02 0.01 0.36 -0.51 4.01 3.85 2hfvA5 SER 3 H -0.03 0.21 -0.39 -0.55 8.46 7.71 2hfvA5 SER 3 HA -0.07 0.15 0.74 -0.75 4.49 4.56 2hfvA5 SER 3 HB2 0.01 -0.00 0.12 -0.04 3.95 4.03 2hfvA5 SER 3 HB3 0.02 0.00 0.04 -0.04 3.93 3.96 2hfvA5 SER 4 H -0.27 0.24 -0.11 -0.55 8.46 7.77 2hfvA5 SER 4 HA -0.05 0.19 0.91 -0.75 4.49 4.78 2hfvA5 SER 4 HB2 -0.17 0.02 0.15 -0.04 3.95 3.90 2hfvA5 SER 4 HB3 -0.06 0.01 0.04 -0.04 3.93 3.87 2hfvA5 HIS 5 H 0.01 0.24 -0.12 -0.55 8.41 8.00 2hfvA5 HIS 5 HA -0.11 0.20 0.74 -0.75 4.63 4.70 2hfvA5 HIS 5 HB2 0.01 -0.01 0.08 -0.04 3.26 3.29 2hfvA5 HIS 5 HB3 0.00 0.01 0.04 -0.04 3.20 3.22 2hfvA5 HIS 5 HD2 -0.06 0.01 0.06 -0.04 6.97 6.93 2hfvA5 HIS 5 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 2hfvA5 HIS 6 H -0.36 0.23 -0.06 -0.55 8.41 7.68 2hfvA5 HIS 6 HA 0.13 0.18 0.94 -0.75 4.63 5.13 2hfvA5 HIS 6 HB2 0.13 0.01 0.01 -0.04 3.26 3.37 2hfvA5 HIS 6 HB3 0.08 0.03 0.00 -0.04 3.20 3.26 2hfvA5 HIS 6 HD2 0.03 -0.00 -0.06 -0.04 6.97 6.90 2hfvA5 HIS 6 HE1 0.03 0.01 0.01 -0.04 7.75 7.76 2hfvA5 HIS 7 H 0.25 0.25 -0.02 -0.55 8.41 8.34 2hfvA5 HIS 7 HA 0.11 0.07 0.49 -0.75 4.63 4.55 2hfvA5 HIS 7 HB2 0.05 0.11 -0.17 -0.04 3.26 3.21 2hfvA5 HIS 7 HB3 0.06 -0.01 -0.01 -0.04 3.20 3.20 2hfvA5 HIS 7 HD2 0.00 0.03 0.02 -0.04 6.97 6.98 2hfvA5 HIS 7 HE1 0.04 0.00 -0.07 -0.04 7.75 7.68 2hfvA5 HIS 8 H -0.21 0.26 0.07 -0.55 8.41 7.98 2hfvA5 HIS 8 HA -0.11 0.14 0.78 -0.75 4.63 4.68 2hfvA5 HIS 8 HB2 0.00 0.01 0.03 -0.04 3.26 3.26 2hfvA5 HIS 8 HB3 0.01 0.04 -0.14 -0.04 3.20 3.07 2hfvA5 HIS 8 HD2 0.05 -0.05 -0.08 -0.04 6.97 6.85 2hfvA5 HIS 8 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 2hfvA5 HIS 9 H -0.01 0.19 -0.06 -0.55 8.41 7.99 2hfvA5 HIS 9 HA -0.07 0.06 0.40 -0.75 4.63 4.27 2hfvA5 HIS 9 HB2 -0.22 0.18 -0.07 -0.04 3.26 3.11 2hfvA5 HIS 9 HB3 -0.15 -0.01 0.04 -0.04 3.20 3.04 2hfvA5 HIS 9 HD2 -0.06 0.03 0.04 -0.04 6.97 6.93 2hfvA5 HIS 9 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 2hfvA5 HIS 10 H 0.01 0.20 -0.04 -0.55 8.41 8.02 2hfvA5 HIS 10 HA -0.18 0.13 0.64 -0.75 4.63 4.47 2hfvA5 HIS 10 HB2 -0.04 0.05 -0.14 -0.04 3.26 3.09 2hfvA5 HIS 10 HB3 -0.03 -0.01 0.15 -0.04 3.20 3.27 2hfvA5 HIS 10 HD2 -0.04 0.04 0.06 -0.04 6.97 6.98 2hfvA5 HIS 10 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.70 2hfvA5 SER 11 H -0.31 0.21 -0.10 -0.55 8.46 7.72 2hfvA5 SER 11 HA -0.23 0.12 0.53 -0.75 4.49 4.16 2hfvA5 SER 11 HB2 -0.10 -0.03 0.09 -0.04 3.95 3.87 2hfvA5 SER 11 HB3 -0.08 0.02 0.06 -0.04 3.93 3.89 2hfvA5 SER 12 H -0.26 0.28 0.05 -0.55 8.46 7.99 2hfvA5 SER 12 HA -0.09 0.09 0.77 -0.75 4.49 4.51 2hfvA5 SER 12 HB2 -0.13 0.00 0.05 -0.04 3.95 3.84 2hfvA5 SER 12 HB3 -0.07 0.01 0.03 -0.04 3.93 3.86 2hfvA5 GLY 13 H -0.05 0.09 0.04 -0.55 8.43 7.98 2hfvA5 GLY 13 HA2 -0.02 -0.03 0.40 -0.51 4.01 3.85 2hfvA5 GLY 13 HA3 -0.03 0.17 0.42 -0.51 4.01 4.06 2hfvA5 ARG 14 H -0.01 0.16 0.19 -0.55 8.46 8.25 2hfvA5 ARG 14 HA -0.01 0.22 0.70 -0.75 4.34 4.51 2hfvA5 ARG 14 HB2 0.00 -0.02 0.02 -0.04 1.90 1.86 2hfvA5 ARG 14 HB3 0.01 0.02 0.03 -0.04 1.80 1.81 2hfvA5 ARG 14 HG2 -0.01 0.02 -0.04 -0.04 1.67 1.61 2hfvA5 ARG 14 HG3 -0.01 0.16 -0.08 -0.04 1.67 1.70 2hfvA5 ARG 14 HD2 -0.02 0.04 -0.17 -0.04 3.22 3.04 2hfvA5 ARG 14 HD3 -0.02 -0.20 -0.29 -0.04 3.22 2.68 2hfvA5 GLU 15 H 0.01 0.23 0.09 -0.55 8.60 8.39 2hfvA5 GLU 15 HA 0.02 0.16 0.93 -0.75 4.29 4.65 2hfvA5 GLU 15 HB2 0.01 -0.00 -0.01 -0.04 2.09 2.05 2hfvA5 GLU 15 HB3 0.01 0.06 -0.09 -0.04 1.99 1.93 2hfvA5 GLU 15 HG2 0.00 -0.02 0.03 -0.04 2.34 2.32 2hfvA5 GLU 15 HG3 0.01 0.01 0.13 -0.04 2.34 2.45 2hfvA5 ASN 16 H 0.05 0.23 -0.01 -0.55 8.53 8.25 2hfvA5 ASN 16 HA 0.04 0.08 0.49 -0.75 4.76 4.61 2hfvA5 ASN 16 HB2 0.04 0.12 -0.11 -0.04 2.88 2.89 2hfvA5 ASN 16 HB3 0.07 -0.03 0.00 -0.04 2.79 2.79 2hfvA5 ASN 16 HD21 0.06 -0.02 -0.07 -0.04 7.03 6.96 2hfvA5 ASN 16 HD22 0.07 0.00 -0.10 -0.04 7.74 7.67 2hfvA5 LEU 17 H 0.03 0.17 0.05 -0.55 8.37 8.08 2hfvA5 LEU 17 HA -0.01 0.10 0.78 -0.75 4.35 4.46 2hfvA5 LEU 17 HB2 -0.02 -0.01 0.18 -0.04 1.64 1.75 2hfvA5 LEU 17 HB3 -0.07 0.09 0.04 -0.04 1.64 1.66 2hfvA5 LEU 17 HG -0.01 -0.08 -0.00 -0.04 1.64 1.51 2hfvA5 LEU 17 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 2hfvA5 LEU 17 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.82 2hfvA5 TYR 18 H 0.03 0.18 0.20 -0.55 8.29 8.15 2hfvA5 TYR 18 HA 0.07 0.11 0.56 -0.75 4.56 4.55 2hfvA5 TYR 18 HB2 0.04 -0.03 0.03 -0.04 3.06 3.06 2hfvA5 TYR 18 HB3 0.04 0.04 0.04 -0.04 2.98 3.05 2hfvA5 TYR 18 HD2 0.03 0.04 -0.03 -0.04 7.15 7.16 2hfvA5 TYR 18 HE2 0.02 0.01 0.02 -0.04 6.85 6.86 2hfvA5 PHE 19 H 0.23 0.20 0.13 -0.55 8.34 8.35 2hfvA5 PHE 19 HA 0.02 0.07 0.58 -0.75 4.62 4.54 2hfvA5 PHE 19 HB2 -0.06 0.14 -0.21 -0.04 3.15 2.98 2hfvA5 PHE 19 HB3 -0.00 -0.01 -0.00 -0.04 3.06 3.00 2hfvA5 PHE 19 HD2 -0.02 0.01 -0.06 -0.04 7.28 7.17 2hfvA5 PHE 19 HE2 0.00 -0.00 -0.06 -0.04 7.38 7.28 2hfvA5 PHE 19 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 2hfvA5 GLN 20 H -0.42 0.31 0.17 -0.55 8.47 7.98 2hfvA5 GLN 20 HA -0.20 0.12 0.57 -0.75 4.36 4.10 2hfvA5 GLN 20 HB2 0.00 -0.00 -0.01 -0.04 2.15 2.10 2hfvA5 GLN 20 HB3 -0.06 -0.08 0.05 -0.04 2.02 1.88 2hfvA5 GLN 20 HG2 0.02 0.19 -0.10 -0.04 2.40 2.47 2hfvA5 GLN 20 HG3 -0.01 -0.04 0.00 -0.04 2.39 2.30 2hfvA5 GLN 20 HE21 -0.02 0.00 0.02 -0.04 6.97 6.93 2hfvA5 GLN 20 HE22 -0.04 0.01 0.03 -0.04 7.69 7.66 2hfvA5 GLY 21 H -0.11 0.14 0.04 -0.55 8.43 7.94 2hfvA5 GLY 21 HA2 0.07 0.02 0.38 -0.51 4.01 3.97 2hfvA5 GLY 21 HA3 -0.13 0.14 0.52 -0.51 4.01 4.03 2hfvA5 HIS 22 H 0.05 0.16 0.22 -0.55 8.41 8.30 2hfvA5 HIS 22 HA 0.01 0.16 0.60 -0.75 4.63 4.65 2hfvA5 HIS 22 HB2 -0.01 0.17 -0.14 -0.04 3.26 3.24 2hfvA5 HIS 22 HB3 -0.06 -0.11 -0.02 -0.04 3.20 2.97 2hfvA5 HIS 22 HD2 0.01 0.03 0.09 -0.04 6.97 7.06 2hfvA5 HIS 22 HE1 -0.00 -0.04 -0.09 -0.04 7.75 7.57 2hfvA5 LEU 23 H -0.59 0.26 0.17 -0.55 8.37 7.66 2hfvA5 LEU 23 HA -0.10 0.21 0.94 -0.75 4.35 4.65 2hfvA5 LEU 23 HB2 -0.13 -0.01 -0.03 -0.04 1.64 1.43 2hfvA5 LEU 23 HB3 -0.06 0.04 -0.19 -0.04 1.64 1.39 2hfvA5 LEU 23 HG 0.08 -0.04 -0.29 -0.04 1.64 1.35 2hfvA5 LEU 23 HD13 0.01 -0.05 -0.32 -0.04 0.93 0.53 2hfvA5 LEU 23 HD23 -0.00 0.01 -0.29 -0.04 0.89 0.56 2hfvA5 ARG 24 H -0.05 0.67 0.30 -0.55 8.46 8.83 2hfvA5 ARG 24 HA -0.03 0.19 0.95 -0.75 4.34 4.70 2hfvA5 ARG 24 HB2 0.02 -0.01 0.00 -0.04 1.90 1.88 2hfvA5 ARG 24 HB3 0.05 0.08 0.02 -0.04 1.80 1.92 2hfvA5 ARG 24 HG2 0.28 0.05 -0.16 -0.04 1.67 1.81 2hfvA5 ARG 24 HG3 0.11 -0.09 -0.22 -0.04 1.67 1.44 2hfvA5 ARG 24 HD2 0.04 0.00 -0.05 -0.04 3.22 3.17 2hfvA5 ARG 24 HD3 0.07 0.05 -0.04 -0.04 3.22 3.26 2hfvA5 GLU 25 H 0.01 0.17 0.16 -0.55 8.60 8.39 2hfvA5 GLU 25 HA 0.00 0.06 0.58 -0.75 4.29 4.18 2hfvA5 GLU 25 HB2 0.00 -0.01 0.05 -0.04 2.09 2.09 2hfvA5 GLU 25 HB3 0.01 0.03 0.15 -0.04 1.99 2.14 2hfvA5 GLU 25 HG2 0.01 0.05 -0.28 -0.04 2.34 2.08 2hfvA5 GLU 25 HG3 0.00 -0.03 -0.10 -0.04 2.34 2.17 2hfvA5 LEU 26 H 0.01 0.49 0.37 -0.55 8.37 8.69 2hfvA5 LEU 26 HA 0.01 0.17 0.69 -0.75 4.35 4.46 2hfvA5 LEU 26 HB2 0.01 0.20 0.22 -0.04 1.64 2.03 2hfvA5 LEU 26 HB3 -0.00 -0.05 -0.02 -0.04 1.64 1.52 2hfvA5 LEU 26 HG 0.00 0.02 -0.07 -0.04 1.64 1.55 2hfvA5 LEU 26 HD13 0.01 -0.03 -0.23 -0.04 0.93 0.64 2hfvA5 LEU 26 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.72 2hfvA5 LEU 27 H 0.01 0.30 0.32 -0.55 8.37 8.44 2hfvA5 LEU 27 HA 0.01 -0.01 1.08 -0.75 4.35 4.67 2hfvA5 LEU 27 HB2 0.00 0.33 -0.04 -0.04 1.64 1.89 2hfvA5 LEU 27 HB3 -0.00 -0.06 -0.24 -0.04 1.64 1.30 2hfvA5 LEU 27 HG -0.00 -0.01 -0.38 -0.04 1.64 1.21 2hfvA5 LEU 27 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.73 2hfvA5 LEU 27 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 2hfvA5 ARG 28 H 0.01 0.38 0.29 -0.55 8.46 8.59 2hfvA5 ARG 28 HA 0.01 0.23 0.94 -0.75 4.34 4.76 2hfvA5 ARG 28 HB2 0.01 0.02 -0.01 -0.04 1.90 1.88 2hfvA5 ARG 28 HB3 0.01 0.02 0.04 -0.04 1.80 1.83 2hfvA5 ARG 28 HG2 0.01 0.10 0.19 -0.04 1.67 1.93 2hfvA5 ARG 28 HG3 0.01 -0.11 0.04 -0.04 1.67 1.57 2hfvA5 ARG 28 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2hfvA5 ARG 28 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 2hfvA5 THR 29 H 0.01 1.02 0.22 -0.55 8.28 8.98 2hfvA5 THR 29 HA 0.00 0.08 1.02 -0.75 4.39 4.74 2hfvA5 THR 29 HB 0.00 -0.04 0.05 -0.04 4.32 4.29 2hfvA5 THR 29 HG23 -0.00 -0.01 -0.20 -0.04 1.22 0.96 2hfvA5 ASN 30 H 0.01 0.24 -0.00 -0.55 8.53 8.23 2hfvA5 ASN 30 HA 0.01 0.24 0.88 -0.75 4.76 5.13 2hfvA5 ASN 30 HB2 0.00 0.03 0.14 -0.04 2.88 3.01 2hfvA5 ASN 30 HB3 0.01 0.02 -0.02 -0.04 2.79 2.75 2hfvA5 ASN 30 HD21 0.00 0.01 -0.03 -0.04 7.03 6.98 2hfvA5 ASN 30 HD22 0.00 0.02 0.00 -0.04 7.74 7.73 2hfvA5 ASP 31 H 0.01 0.07 -0.05 -0.55 8.40 7.88 2hfvA5 ASP 31 HA 0.00 0.25 0.97 -0.75 4.63 5.10 2hfvA5 ASP 31 HB2 0.01 0.13 0.03 -0.04 2.71 2.84 2hfvA5 ASP 31 HB3 0.01 -0.07 0.16 -0.04 2.70 2.76 2hfvA5 ALA 32 H 0.00 0.26 0.13 -0.55 8.40 8.25 2hfvA5 ALA 32 HA 0.00 0.14 0.31 -0.75 4.34 4.04 2hfvA5 ALA 32 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 2hfvA5 VAL 33 H 0.00 0.09 -0.08 -0.55 8.24 7.70 2hfvA5 VAL 33 HA -0.00 0.16 0.39 -0.75 4.13 3.92 2hfvA5 VAL 33 HB 0.00 -0.03 0.07 -0.04 2.12 2.13 2hfvA5 VAL 33 HG13 0.00 0.03 -0.06 -0.04 0.97 0.90 2hfvA5 VAL 33 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 2hfvA5 LEU 34 H 0.00 0.03 -0.21 -0.55 8.37 7.65 2hfvA5 LEU 34 HA -0.00 0.10 0.39 -0.75 4.35 4.08 2hfvA5 LEU 34 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 2hfvA5 LEU 34 HB3 0.00 0.03 0.12 -0.04 1.64 1.75 2hfvA5 LEU 34 HG -0.01 -0.03 -0.15 -0.04 1.64 1.42 2hfvA5 LEU 34 HD13 0.01 0.02 0.08 -0.04 0.93 0.99 2hfvA5 LEU 34 HD23 0.01 -0.00 0.07 -0.04 0.89 0.92 2hfvA5 LEU 35 H -0.00 0.46 -0.30 -0.55 8.37 7.98 2hfvA5 LEU 35 HA -0.01 0.01 0.31 -0.75 4.35 3.91 2hfvA5 LEU 35 HB2 0.00 0.00 0.04 -0.04 1.64 1.64 2hfvA5 LEU 35 HB3 -0.00 0.14 0.08 -0.04 1.64 1.82 2hfvA5 LEU 35 HG 0.00 0.01 -0.21 -0.04 1.64 1.39 2hfvA5 LEU 35 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 2hfvA5 LEU 35 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 2hfvA5 SER 36 H -0.01 0.32 -0.33 -0.55 8.46 7.90 2hfvA5 SER 36 HA -0.01 0.06 0.49 -0.75 4.49 4.28 2hfvA5 SER 36 HB2 -0.01 0.11 0.16 -0.04 3.95 4.18 2hfvA5 SER 36 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 2hfvA5 ALA 37 H -0.01 0.47 -0.10 -0.55 8.40 8.21 2hfvA5 ALA 37 HA -0.02 0.06 0.36 -0.75 4.34 3.99 2hfvA5 ALA 37 HB3 -0.01 0.02 0.10 -0.04 1.41 1.47 2hfvA5 VAL 38 H -0.03 0.74 0.05 -0.55 8.24 8.45 2hfvA5 VAL 38 HA -0.05 0.04 0.37 -0.75 4.13 3.73 2hfvA5 VAL 38 HB -0.05 0.05 0.05 -0.04 2.12 2.13 2hfvA5 VAL 38 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.72 2hfvA5 VAL 38 HG23 -0.03 0.03 0.02 -0.04 0.95 0.93 2hfvA5 GLY 39 H -0.06 0.39 -0.37 -0.55 8.43 7.84 2hfvA5 GLY 39 HA2 -0.26 -0.02 0.33 -0.51 4.01 3.55 2hfvA5 GLY 39 HA3 -0.09 0.16 0.30 -0.51 4.01 3.86 2hfvA5 ALA 40 H -0.05 0.46 -0.34 -0.55 8.40 7.93 2hfvA5 ALA 40 HA -0.03 0.03 0.53 -0.75 4.34 4.11 2hfvA5 ALA 40 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 2hfvA5 LEU 41 H -0.05 0.44 -0.19 -0.55 8.37 8.03 2hfvA5 LEU 41 HA -0.03 0.06 0.41 -0.75 4.35 4.04 2hfvA5 LEU 41 HB2 -0.05 0.10 0.15 -0.04 1.64 1.79 2hfvA5 LEU 41 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.47 2hfvA5 LEU 41 HG -0.03 0.33 0.06 -0.04 1.64 1.96 2hfvA5 LEU 41 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.72 2hfvA5 LEU 41 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2hfvA5 LEU 42 H -0.11 0.60 -0.11 -0.55 8.37 8.21 2hfvA5 LEU 42 HA -0.05 -0.01 0.34 -0.75 4.35 3.89 2hfvA5 LEU 42 HB2 -0.39 0.10 0.11 -0.04 1.64 1.42 2hfvA5 LEU 42 HB3 -0.15 0.04 -0.02 -0.04 1.64 1.48 2hfvA5 LEU 42 HG -0.15 0.34 0.04 -0.04 1.64 1.84 2hfvA5 LEU 42 HD13 -0.28 -0.03 -0.14 -0.04 0.93 0.44 2hfvA5 LEU 42 HD23 -0.04 -0.03 -0.08 -0.04 0.89 0.69 2hfvA5 ASP 43 H -0.08 0.46 -0.22 -0.55 8.40 8.01 2hfvA5 ASP 43 HA 0.05 0.03 0.44 -0.75 4.63 4.40 2hfvA5 ASP 43 HB2 0.06 0.03 0.14 -0.04 2.71 2.89 2hfvA5 ASP 43 HB3 0.00 0.08 0.14 -0.04 2.70 2.89 2hfvA5 GLY 44 H -0.02 0.51 -0.27 -0.55 8.43 8.10 2hfvA5 GLY 44 HA2 -0.00 0.00 0.39 -0.51 4.01 3.89 2hfvA5 GLY 44 HA3 -0.01 0.06 0.34 -0.51 4.01 3.89 2hfvA5 ALA 45 H -0.01 0.30 -0.55 -0.55 8.40 7.60 2hfvA5 ALA 45 HA -0.00 0.18 0.85 -0.75 4.34 4.62 2hfvA5 ALA 45 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.38 2hfvA5 ASP 46 H 0.01 0.38 -0.34 -0.55 8.40 7.90 2hfvA5 ASP 46 HA 0.02 0.05 0.30 -0.75 4.63 4.25 2hfvA5 ASP 46 HB2 0.01 0.01 -0.14 -0.04 2.71 2.55 2hfvA5 ASP 46 HB3 0.01 0.14 0.09 -0.04 2.70 2.90 2hfvA5 ILE 47 H 0.03 0.66 -0.08 -0.55 8.25 8.31 2hfvA5 ILE 47 HA 0.04 0.02 0.55 -0.75 4.18 4.03 2hfvA5 ILE 47 HB 0.03 -0.03 0.12 -0.04 1.89 1.97 2hfvA5 ILE 47 HG12 0.02 -0.03 -0.08 -0.04 1.49 1.36 2hfvA5 ILE 47 HG13 0.01 0.06 -0.19 -0.04 1.21 1.05 2hfvA5 ILE 47 HG23 0.05 -0.03 -0.18 -0.04 0.93 0.73 2hfvA5 ILE 47 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.68 2hfvA5 GLY 48 H 0.05 0.12 0.19 -0.55 8.43 8.24 2hfvA5 GLY 48 HA2 0.01 0.10 0.46 -0.51 4.01 4.07 2hfvA5 GLY 48 HA3 -0.01 -0.04 0.37 -0.51 4.01 3.82 2hfvA5 HIS 49 H -0.04 0.25 0.28 -0.55 8.41 8.35 2hfvA5 HIS 49 HA 0.01 0.16 1.14 -0.75 4.63 5.19 2hfvA5 HIS 49 HB2 -0.00 0.04 -0.00 -0.04 3.26 3.26 2hfvA5 HIS 49 HB3 0.00 0.01 -0.18 -0.04 3.20 2.99 2hfvA5 HIS 49 HD2 -0.01 -0.04 -0.27 -0.04 6.97 6.61 2hfvA5 HIS 49 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 2hfvA5 LEU 50 H 0.06 0.90 0.32 -0.55 8.37 9.10 2hfvA5 LEU 50 HA -0.11 0.15 0.91 -0.75 4.35 4.55 2hfvA5 LEU 50 HB2 -0.05 0.01 -0.14 -0.04 1.64 1.41 2hfvA5 LEU 50 HB3 -0.02 -0.05 0.00 -0.04 1.64 1.54 2hfvA5 LEU 50 HG -0.02 0.02 -0.36 -0.04 1.64 1.25 2hfvA5 LEU 50 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.86 2hfvA5 LEU 50 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 2hfvA5 VAL 51 H -0.01 0.19 0.13 -0.55 8.24 7.99 2hfvA5 VAL 51 HA 0.05 0.29 1.10 -0.75 4.13 4.81 2hfvA5 VAL 51 HB 0.04 0.04 -0.07 -0.04 2.12 2.08 2hfvA5 VAL 51 HG13 0.15 -0.00 -0.12 -0.04 0.97 0.96 2hfvA5 VAL 51 HG23 0.02 -0.01 0.07 -0.04 0.95 1.00 2hfvA5 LEU 52 H 0.02 0.79 0.33 -0.55 8.37 8.96 2hfvA5 LEU 52 HA 0.00 0.09 0.95 -0.75 4.35 4.64 2hfvA5 LEU 52 HB2 0.00 0.03 0.19 -0.04 1.64 1.82 2hfvA5 LEU 52 HB3 0.00 0.03 -0.04 -0.04 1.64 1.59 2hfvA5 LEU 52 HG -0.00 0.01 -0.06 -0.04 1.64 1.55 2hfvA5 LEU 52 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 2hfvA5 LEU 52 HD23 -0.01 -0.02 -0.32 -0.04 0.89 0.50 2hfvA5 ASP 53 H 0.00 0.12 0.10 -0.55 8.40 8.08 2hfvA5 ASP 53 HA 0.01 0.11 0.64 -0.75 4.63 4.63 2hfvA5 ASP 53 HB2 0.01 0.01 0.03 -0.04 2.71 2.71 2hfvA5 ASP 53 HB3 0.00 -0.13 0.14 -0.04 2.70 2.67 2hfvA5 GLN 54 H 0.00 -0.03 0.05 -0.55 8.47 7.95 2hfvA5 GLN 54 HA 0.00 -0.06 0.37 -0.75 4.36 3.92 2hfvA5 GLN 54 HB2 0.00 0.31 -0.13 -0.04 2.15 2.30 2hfvA5 GLN 54 HB3 0.00 0.05 -0.07 -0.04 2.02 1.96 2hfvA5 GLN 54 HG2 0.00 -0.16 -0.31 -0.04 2.40 1.89 2hfvA5 GLN 54 HG3 0.00 0.05 -0.16 -0.04 2.39 2.24 2hfvA5 GLN 54 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 2hfvA5 GLN 54 HE22 0.00 -0.04 -0.04 -0.04 7.69 7.57 2hfvA5 ASN 55 H 0.00 0.09 0.11 -0.55 8.53 8.18 2hfvA5 ASN 55 HA 0.00 0.22 0.87 -0.75 4.76 5.10 2hfvA5 ASN 55 HB2 0.00 -0.01 0.10 -0.04 2.88 2.93 2hfvA5 ASN 55 HB3 0.00 -0.01 -0.04 -0.04 2.79 2.70 2hfvA5 ASN 55 HD21 0.00 -0.07 -0.04 -0.04 7.03 6.88 2hfvA5 ASN 55 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 2hfvA5 MET 56 H 0.00 0.06 0.08 -0.55 8.47 8.07 2hfvA5 MET 56 HA 0.00 0.06 0.35 -0.75 4.52 4.18 2hfvA5 MET 56 HB2 0.00 0.09 0.10 -0.04 2.15 2.30 2hfvA5 MET 56 HB3 0.00 -0.03 0.10 -0.04 2.03 2.06 2hfvA5 MET 56 HG2 0.00 0.05 -0.18 -0.04 2.63 2.46 2hfvA5 MET 56 HG3 0.00 0.12 -0.02 -0.04 2.56 2.61 2hfvA5 MET 56 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.00 2hfvA5 SER 57 H 0.00 0.08 0.13 -0.55 8.46 8.13 2hfvA5 SER 57 HA 0.00 0.04 0.38 -0.75 4.49 4.16 2hfvA5 SER 57 HB2 0.00 0.04 -0.02 -0.04 3.95 3.94 2hfvA5 SER 57 HB3 0.00 -0.00 0.02 -0.04 3.93 3.91 2hfvA5 ILE 58 H 0.00 0.10 0.09 -0.55 8.25 7.89 2hfvA5 ILE 58 HA 0.00 0.05 0.38 -0.75 4.18 3.85 2hfvA5 ILE 58 HB 0.00 0.02 0.09 -0.04 1.89 1.96 2hfvA5 ILE 58 HG12 0.00 0.00 0.00 -0.04 1.49 1.45 2hfvA5 ILE 58 HG13 0.00 0.00 -0.17 -0.04 1.21 1.00 2hfvA5 ILE 58 HG23 0.00 -0.00 0.14 -0.04 0.93 1.03 2hfvA5 ILE 58 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 2hfvA5 LEU 59 H 0.00 0.28 -0.02 -0.55 8.37 8.09 2hfvA5 LEU 59 HA 0.00 -0.08 0.28 -0.75 4.35 3.80 2hfvA5 LEU 59 HB2 0.00 0.32 0.12 -0.04 1.64 2.03 2hfvA5 LEU 59 HB3 0.00 0.01 0.04 -0.04 1.64 1.65 2hfvA5 LEU 59 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 2hfvA5 LEU 59 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.75 2hfvA5 LEU 59 HD23 0.00 -0.01 0.06 -0.04 0.89 0.90 2hfvA5 GLU 60 H 0.00 0.08 0.07 -0.55 8.60 8.21 2hfvA5 GLU 60 HA 0.00 -0.05 0.41 -0.75 4.29 3.90 2hfvA5 GLU 60 HB2 0.00 -0.02 -0.03 -0.04 2.09 2.00 2hfvA5 GLU 60 HB3 0.00 0.30 0.16 -0.04 1.99 2.41 2hfvA5 GLU 60 HG2 0.00 0.04 0.05 -0.04 2.34 2.39 2hfvA5 GLU 60 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28 2hfvA5 GLY 61 H 0.00 0.10 0.02 -0.55 8.43 8.01 2hfvA5 GLY 61 HA2 0.00 0.34 0.79 -0.51 4.01 4.63 2hfvA5 GLY 61 HA3 0.00 0.02 0.27 -0.51 4.01 3.79 2hfvA5 SER 62 H 0.00 0.13 -0.29 -0.55 8.46 7.75 2hfvA5 SER 62 HA 0.00 0.16 0.75 -0.75 4.49 4.64 2hfvA5 SER 62 HB2 0.00 0.04 -0.00 -0.04 3.95 3.94 2hfvA5 SER 62 HB3 0.00 -0.01 0.06 -0.04 3.93 3.94 2hfvA5 LEU 63 H 0.00 0.12 0.06 -0.55 8.37 8.00 2hfvA5 LEU 63 HA 0.00 0.14 0.91 -0.75 4.35 4.65 2hfvA5 LEU 63 HB2 0.00 -0.00 0.09 -0.04 1.64 1.69 2hfvA5 LEU 63 HB3 0.00 0.07 -0.07 -0.04 1.64 1.59 2hfvA5 LEU 63 HG 0.00 0.03 -0.03 -0.04 1.64 1.60 2hfvA5 LEU 63 HD13 0.00 -0.03 -0.20 -0.04 0.93 0.66 2hfvA5 LEU 63 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 2hfvA5 GLY 64 H 0.00 0.08 0.06 -0.55 8.43 8.02 2hfvA5 GLY 64 HA2 0.00 0.24 0.77 -0.51 4.01 4.51 2hfvA5 GLY 64 HA3 0.00 -0.03 0.29 -0.51 4.01 3.76 2hfvA5 VAL 65 H 0.00 0.06 0.14 -0.55 8.24 7.89 2hfvA5 VAL 65 HA 0.00 0.01 0.35 -0.75 4.13 3.74 2hfvA5 VAL 65 HB 0.00 0.21 0.16 -0.04 2.12 2.46 2hfvA5 VAL 65 HG13 0.00 -0.00 0.04 -0.04 0.97 0.97 2hfvA5 VAL 65 HG23 0.00 -0.04 -0.11 -0.04 0.95 0.76 2hfvA5 ILE 66 H 0.00 0.04 -0.00 -0.55 8.25 7.74 2hfvA5 ILE 66 HA 0.00 0.24 0.89 -0.75 4.18 4.57 2hfvA5 ILE 66 HB 0.00 0.10 0.16 -0.04 1.89 2.11 2hfvA5 ILE 66 HG12 0.00 -0.02 -0.28 -0.04 1.49 1.16 2hfvA5 ILE 66 HG13 0.00 0.11 -0.29 -0.04 1.21 0.99 2hfvA5 ILE 66 HG23 0.00 -0.00 -0.15 -0.04 0.93 0.74 2hfvA5 ILE 66 HD13 0.00 -0.08 -0.17 -0.04 0.88 0.59 2hfvA5 PRO 67 HA 0.01 -0.01 0.42 -0.51 4.44 4.34 2hfvA5 PRO 67 HB2 0.01 0.01 0.04 -0.04 2.28 2.29 2hfvA5 PRO 67 HB3 0.01 -0.07 -0.03 -0.04 2.02 1.88 2hfvA5 PRO 67 HG2 0.01 0.02 0.06 -0.04 2.03 2.07 2hfvA5 PRO 67 HG3 0.00 0.02 0.00 -0.04 2.03 2.02 2hfvA5 PRO 67 HD2 0.00 0.08 0.17 -0.04 3.68 3.89 2hfvA5 PRO 67 HD3 0.00 0.42 0.22 -0.04 3.65 4.25 2hfvA5 ARG 68 H 0.01 0.13 0.30 -0.55 8.46 8.34 2hfvA5 ARG 68 HA 0.01 0.34 0.74 -0.75 4.34 4.68 2hfvA5 ARG 68 HB2 0.01 0.00 0.21 -0.04 1.90 2.07 2hfvA5 ARG 68 HB3 0.01 0.05 0.22 -0.04 1.80 2.03 2hfvA5 ARG 68 HG2 0.02 -0.06 -0.30 -0.04 1.67 1.29 2hfvA5 ARG 68 HG3 0.01 0.08 -0.33 -0.04 1.67 1.39 2hfvA5 ARG 68 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 2hfvA5 ARG 68 HD3 0.02 -0.06 -0.14 -0.04 3.22 3.00 2hfvA5 ARG 69 H 0.01 0.70 0.42 -0.55 8.46 9.04 2hfvA5 ARG 69 HA 0.01 0.18 1.08 -0.75 4.34 4.86 2hfvA5 ARG 69 HB2 0.01 -0.08 0.13 -0.04 1.90 1.92 2hfvA5 ARG 69 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 2hfvA5 ARG 69 HG2 0.01 -0.02 -0.12 -0.04 1.67 1.49 2hfvA5 ARG 69 HG3 0.01 0.25 -0.01 -0.04 1.67 1.87 2hfvA5 ARG 69 HD2 0.00 -0.06 -0.03 -0.04 3.22 3.10 2hfvA5 ARG 69 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.08 2hfvA5 VAL 70 H 0.01 0.57 0.31 -0.55 8.24 8.59 2hfvA5 VAL 70 HA 0.04 0.20 1.02 -0.75 4.13 4.63 2hfvA5 VAL 70 HB 0.01 -0.08 0.13 -0.04 2.12 2.13 2hfvA5 VAL 70 HG13 0.02 0.00 -0.19 -0.04 0.97 0.76 2hfvA5 VAL 70 HG23 0.01 0.01 -0.16 -0.04 0.95 0.76 2hfvA5 LEU 71 H 0.04 0.76 0.39 -0.55 8.37 9.01 2hfvA5 LEU 71 HA 0.01 0.21 1.14 -0.75 4.35 4.97 2hfvA5 LEU 71 HB2 -0.00 0.04 0.04 -0.04 1.64 1.68 2hfvA5 LEU 71 HB3 -0.02 -0.02 -0.16 -0.04 1.64 1.40 2hfvA5 LEU 71 HG -0.01 -0.08 -0.30 -0.04 1.64 1.22 2hfvA5 LEU 71 HD13 0.00 -0.05 -0.37 -0.04 0.93 0.47 2hfvA5 LEU 71 HD23 -0.04 0.01 -0.25 -0.04 0.89 0.57 2hfvA5 VAL 72 H 0.01 0.49 0.32 -0.55 8.24 8.52 2hfvA5 VAL 72 HA 0.07 0.24 1.05 -0.75 4.13 4.73 2hfvA5 VAL 72 HB 0.07 0.01 0.02 -0.04 2.12 2.18 2hfvA5 VAL 72 HG13 0.06 -0.01 -0.27 -0.04 0.97 0.71 2hfvA5 VAL 72 HG23 0.02 0.01 -0.17 -0.04 0.95 0.78 2hfvA5 HIS 73 H 0.13 0.59 0.28 -0.55 8.41 8.87 2hfvA5 HIS 73 HA -0.02 0.20 0.64 -0.75 4.63 4.69 2hfvA5 HIS 73 HB2 -0.02 0.09 0.11 -0.04 3.26 3.40 2hfvA5 HIS 73 HB3 -0.00 -0.05 0.19 -0.04 3.20 3.30 2hfvA5 HIS 73 HD2 -0.03 0.05 0.03 -0.04 6.97 6.98 2hfvA5 HIS 73 HE1 -0.02 0.06 0.01 -0.04 7.75 7.76 2hfvA5 GLU 74 H -0.52 0.52 0.37 -0.55 8.60 8.42 2hfvA5 GLU 74 HA -0.08 0.09 0.35 -0.75 4.29 3.90 2hfvA5 GLU 74 HB2 -0.45 -0.11 0.24 -0.04 2.09 1.72 2hfvA5 GLU 74 HB3 -0.13 0.07 0.05 -0.04 1.99 1.94 2hfvA5 GLU 74 HG2 -0.12 0.26 0.24 -0.04 2.34 2.69 2hfvA5 GLU 74 HG3 -0.08 -0.05 0.09 -0.04 2.34 2.26 2hfvA5 ASP 75 H -0.31 0.13 -0.01 -0.55 8.40 7.65 2hfvA5 ASP 75 HA -0.03 0.11 0.38 -0.75 4.63 4.34 2hfvA5 ASP 75 HB2 0.00 0.00 0.12 -0.04 2.71 2.79 2hfvA5 ASP 75 HB3 0.10 0.02 0.05 -0.04 2.70 2.82 2hfvA5 ASP 76 H 0.03 0.19 -0.59 -0.55 8.40 7.49 2hfvA5 ASP 76 HA 0.04 0.12 0.48 -0.75 4.63 4.52 2hfvA5 ASP 76 HB2 0.09 0.16 0.10 -0.04 2.71 3.02 2hfvA5 ASP 76 HB3 0.06 -0.03 0.11 -0.04 2.70 2.80 2hfvA5 LEU 77 H -0.00 0.46 -0.28 -0.55 8.37 8.00 2hfvA5 LEU 77 HA 0.01 0.01 0.32 -0.75 4.35 3.94 2hfvA5 LEU 77 HB2 -0.01 0.40 0.23 -0.04 1.64 2.22 2hfvA5 LEU 77 HB3 0.00 -0.01 -0.05 -0.04 1.64 1.54 2hfvA5 LEU 77 HG 0.01 -0.00 -0.02 -0.04 1.64 1.59 2hfvA5 LEU 77 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2hfvA5 LEU 77 HD23 0.00 -0.05 -0.20 -0.04 0.89 0.61 2hfvA5 ALA 78 H -0.00 0.25 -0.13 -0.55 8.40 7.97 2hfvA5 ALA 78 HA -0.00 0.06 0.31 -0.75 4.34 3.95 2hfvA5 ALA 78 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 2hfvA5 GLY 79 H 0.01 0.16 -0.36 -0.55 8.43 7.69 2hfvA5 GLY 79 HA2 -0.00 0.06 0.37 -0.51 4.01 3.93 2hfvA5 GLY 79 HA3 0.01 0.10 0.29 -0.51 4.01 3.89 2hfvA5 ALA 80 H 0.01 0.68 -0.06 -0.55 8.40 8.48 2hfvA5 ALA 80 HA -0.01 0.04 0.35 -0.75 4.34 3.96 2hfvA5 ALA 80 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 2hfvA5 ARG 81 H -0.00 0.69 -0.06 -0.55 8.46 8.53 2hfvA5 ARG 81 HA -0.02 -0.01 0.32 -0.75 4.34 3.88 2hfvA5 ARG 81 HB2 -0.01 0.06 0.05 -0.04 1.90 1.97 2hfvA5 ARG 81 HB3 -0.01 -0.02 -0.00 -0.04 1.80 1.73 2hfvA5 ARG 81 HG2 -0.00 -0.06 -0.03 -0.04 1.67 1.54 2hfvA5 ARG 81 HG3 -0.00 0.24 0.09 -0.04 1.67 1.95 2hfvA5 ARG 81 HD2 0.00 -0.04 -0.08 -0.04 3.22 3.06 2hfvA5 ARG 81 HD3 -0.00 -0.02 -0.13 -0.04 3.22 3.02 2hfvA5 ARG 82 H -0.01 0.51 -0.25 -0.55 8.46 8.16 2hfvA5 ARG 82 HA -0.01 0.03 0.47 -0.75 4.34 4.07 2hfvA5 ARG 82 HB2 -0.01 0.05 0.14 -0.04 1.90 2.05 2hfvA5 ARG 82 HB3 -0.01 0.10 0.16 -0.04 1.80 2.02 2hfvA5 ARG 82 HG2 -0.01 -0.03 -0.14 -0.04 1.67 1.45 2hfvA5 ARG 82 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 2hfvA5 ARG 82 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 2hfvA5 ARG 82 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 2hfvA5 LEU 83 H -0.01 0.57 -0.17 -0.55 8.37 8.21 2hfvA5 LEU 83 HA -0.02 0.03 0.36 -0.75 4.35 3.97 2hfvA5 LEU 83 HB2 -0.01 0.14 0.13 -0.04 1.64 1.85 2hfvA5 LEU 83 HB3 -0.02 0.05 0.16 -0.04 1.64 1.78 2hfvA5 LEU 83 HG -0.02 -0.07 -0.19 -0.04 1.64 1.31 2hfvA5 LEU 83 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2hfvA5 LEU 83 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.69 2hfvA5 LEU 84 H -0.03 0.72 -0.08 -0.55 8.37 8.44 2hfvA5 LEU 84 HA -0.05 0.01 0.37 -0.75 4.35 3.93 2hfvA5 LEU 84 HB2 -0.04 0.14 0.02 -0.04 1.64 1.72 2hfvA5 LEU 84 HB3 -0.06 -0.13 -0.12 -0.04 1.64 1.29 2hfvA5 LEU 84 HG -0.03 0.27 0.04 -0.04 1.64 1.88 2hfvA5 LEU 84 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.70 2hfvA5 LEU 84 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.73 2hfvA5 THR 85 H -0.03 0.38 -0.53 -0.55 8.28 7.54 2hfvA5 THR 85 HA -0.06 -0.03 0.57 -0.75 4.39 4.12 2hfvA5 THR 85 HB -0.02 0.17 0.19 -0.04 4.32 4.61 2hfvA5 THR 85 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.14 2hfvA5 ASP 86 H -0.03 0.53 -0.03 -0.55 8.40 8.33 2hfvA5 ASP 86 HA -0.02 0.05 0.44 -0.75 4.63 4.35 2hfvA5 ASP 86 HB2 -0.01 0.01 0.12 -0.04 2.71 2.78 2hfvA5 ASP 86 HB3 -0.02 0.08 0.16 -0.04 2.70 2.89 2hfvA5 ALA 87 H -0.03 0.48 -0.17 -0.55 8.40 8.13 2hfvA5 ALA 87 HA -0.02 0.11 0.54 -0.75 4.34 4.21 2hfvA5 ALA 87 HB3 -0.03 -0.03 0.04 -0.04 1.41 1.35 2hfvA5 GLY 88 H -0.06 0.15 -0.61 -0.55 8.43 7.36 2hfvA5 GLY 88 HA2 -0.10 0.07 0.31 -0.51 4.01 3.79 2hfvA5 GLY 88 HA3 -0.04 0.10 0.46 -0.51 4.01 4.02 2hfvA5 LEU 89 H -0.12 0.58 0.05 -0.55 8.37 8.33 2hfvA5 LEU 89 HA -0.19 0.21 0.73 -0.75 4.35 4.34 2hfvA5 LEU 89 HB2 -0.07 0.01 0.02 -0.04 1.64 1.56 2hfvA5 LEU 89 HB3 -0.06 -0.11 0.13 -0.04 1.64 1.56 2hfvA5 LEU 89 HG -0.05 0.09 -0.30 -0.04 1.64 1.35 2hfvA5 LEU 89 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.75 2hfvA5 LEU 89 HD23 -0.01 0.03 -0.11 -0.04 0.89 0.75 2hfvA5 ALA 90 H -0.27 0.23 -0.25 -0.55 8.40 7.57 2hfvA5 ALA 90 HA -0.10 -0.01 0.49 -0.75 4.34 3.97 2hfvA5 ALA 90 HB3 -0.08 0.02 -0.00 -0.04 1.41 1.31 2hfvA5 HIS 91 H -0.06 0.34 0.17 -0.55 8.41 8.31 2hfvA5 HIS 91 HA -0.00 0.25 0.83 -0.75 4.63 4.95 2hfvA5 HIS 91 HB2 -0.00 -0.03 -0.00 -0.04 3.26 3.19 2hfvA5 HIS 91 HB3 -0.00 0.00 0.01 -0.04 3.20 3.17 2hfvA5 HIS 91 HD2 -0.00 0.09 -0.03 -0.04 6.97 6.98 2hfvA5 HIS 91 HE1 -0.00 0.05 0.03 -0.04 7.75 7.79 2hfvA5 GLU 92 H 0.05 0.08 0.22 -0.55 8.60 8.41 2hfvA5 GLU 92 HA 0.04 0.22 0.62 -0.75 4.29 4.41 2hfvA5 GLU 92 HB2 0.02 0.00 0.12 -0.04 2.09 2.19 2hfvA5 GLU 92 HB3 0.02 0.06 0.24 -0.04 1.99 2.27 2hfvA5 GLU 92 HG2 0.07 -0.02 0.03 -0.04 2.34 2.39 2hfvA5 GLU 92 HG3 0.03 -0.06 0.07 -0.04 2.34 2.34 2hfvA5 LEU 93 H 0.02 0.05 -0.41 -0.55 8.37 7.49 2hfvA5 LEU 93 HA 0.00 -0.01 0.57 -0.75 4.35 4.17 2hfvA5 LEU 93 HB2 -0.00 0.01 -0.02 -0.04 1.64 1.59 2hfvA5 LEU 93 HB3 0.00 0.13 -0.16 -0.04 1.64 1.56 2hfvA5 LEU 93 HG -0.01 -0.01 -0.17 -0.04 1.64 1.41 2hfvA5 LEU 93 HD13 -0.03 -0.07 -0.04 -0.04 0.93 0.76 2hfvA5 LEU 93 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.75 2hfvA5 ARG 94 H 0.01 0.20 0.37 -0.55 8.46 8.49 2hfvA5 ARG 94 HA 0.01 0.10 0.48 -0.75 4.34 4.18 2hfvA5 ARG 94 HB2 0.01 -0.03 0.11 -0.04 1.90 1.94 2hfvA5 ARG 94 HB3 0.01 0.06 0.19 -0.04 1.80 2.02 2hfvA5 ARG 94 HG2 0.01 -0.06 -0.04 -0.04 1.67 1.54 2hfvA5 ARG 94 HG3 0.01 0.02 -0.02 -0.04 1.67 1.64 2hfvA5 ARG 94 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 2hfvA5 ARG 94 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 2hfvA5 SER 95 H 0.01 0.54 0.05 -0.55 8.46 8.52 2hfvA5 SER 95 HA 0.01 0.18 0.93 -0.75 4.49 4.85 2hfvA5 SER 95 HB2 0.01 -0.03 -0.09 -0.04 3.95 3.79 2hfvA5 SER 95 HB3 0.01 0.02 0.11 -0.04 3.93 4.03 2hfvA5 ASP 96 H 0.01 0.22 -0.15 -0.55 8.40 7.93 2hfvA5 ASP 96 HA 0.01 0.10 0.51 -0.75 4.63 4.50 2hfvA5 ASP 96 HB2 0.01 -0.03 0.03 -0.04 2.71 2.68 2hfvA5 ASP 96 HB3 0.01 0.01 0.02 -0.04 2.70 2.69 2hfvA5 ASP 97 H 0.01 0.13 -0.22 -0.55 8.40 7.77 2hfvA5 ASP 97 HA 0.01 0.25 0.40 -0.75 4.63 4.53 2hfvA5 ASP 97 HB2 0.00 0.02 0.03 -0.04 2.71 2.71 2hfvA5 ASP 97 HB3 0.01 0.09 -0.14 -0.04 2.70 2.62