============================================================================= 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 -14.900 55.663 3.147 -99.200 -91.000 HIS 6 0.900 -14.867 49.350 -1.550 -99.200 -91.000 HIS 7 0.900 -8.988 53.101 -0.574 -99.200 -91.000 HIS 8 0.900 -10.373 44.958 2.363 -99.200 -91.000 HIS 9 0.900 -2.340 47.496 1.597 -99.200 -91.000 HIS 10 0.900 -5.415 40.558 4.476 -99.200 -91.000 TYR 18 0.840 8.015 27.729 -11.399 -99.200 -91.000 PHE 19 1.000 11.660 23.674 -7.654 -99.200 -91.000 HIS 22 0.900 4.357 13.544 -12.527 -99.200 -91.000 HIS 49 0.900 -6.283 5.814 2.307 -99.200 -91.000 HIS 73 0.900 -0.630 15.085 -2.132 -99.200 -91.000 HIS 91 0.900 9.298 -5.285 7.010 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hfvA3 MET 1 HA -0.00 -0.08 0.23 -0.75 4.52 3.91 2hfvA3 MET 1 HB2 -0.00 -0.01 0.01 -0.04 2.15 2.11 2hfvA3 MET 1 HB3 -0.00 -0.04 -0.03 -0.04 2.03 1.92 2hfvA3 MET 1 HG2 -0.00 -0.01 0.04 -0.04 2.63 2.62 2hfvA3 MET 1 HG3 -0.00 0.00 0.04 -0.04 2.56 2.56 2hfvA3 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 2hfvA3 GLY 2 H -0.00 0.02 0.09 -0.55 8.43 7.99 2hfvA3 GLY 2 HA2 0.00 -0.03 0.34 -0.51 4.01 3.81 2hfvA3 GLY 2 HA3 0.00 0.14 0.61 -0.51 4.01 4.25 2hfvA3 SER 3 H 0.01 0.19 0.18 -0.55 8.46 8.29 2hfvA3 SER 3 HA -0.02 0.18 0.76 -0.75 4.49 4.67 2hfvA3 SER 3 HB2 -0.02 0.06 -0.01 -0.04 3.95 3.95 2hfvA3 SER 3 HB3 -0.01 0.06 -0.10 -0.04 3.93 3.84 2hfvA3 SER 4 H -0.06 0.15 0.12 -0.55 8.46 8.13 2hfvA3 SER 4 HA -0.13 0.12 0.70 -0.75 4.49 4.42 2hfvA3 SER 4 HB2 -0.25 0.01 -0.04 -0.04 3.95 3.63 2hfvA3 SER 4 HB3 -0.09 0.05 0.04 -0.04 3.93 3.89 2hfvA3 HIS 5 H -0.43 0.21 0.15 -0.55 8.41 7.80 2hfvA3 HIS 5 HA -0.44 0.17 0.96 -0.75 4.63 4.56 2hfvA3 HIS 5 HB2 -0.27 -0.01 -0.01 -0.04 3.26 2.93 2hfvA3 HIS 5 HB3 -0.17 0.04 -0.11 -0.04 3.20 2.92 2hfvA3 HIS 5 HD2 -0.08 0.13 0.07 -0.04 6.97 7.05 2hfvA3 HIS 5 HE1 -0.03 -0.00 0.04 -0.04 7.75 7.72 2hfvA3 HIS 6 H -0.57 0.26 -0.00 -0.55 8.41 7.55 2hfvA3 HIS 6 HA -0.16 0.10 0.58 -0.75 4.63 4.40 2hfvA3 HIS 6 HB2 -0.21 -0.00 0.00 -0.04 3.26 3.01 2hfvA3 HIS 6 HB3 -0.15 0.08 0.02 -0.04 3.20 3.11 2hfvA3 HIS 6 HD2 -0.10 0.03 -0.12 -0.04 6.97 6.73 2hfvA3 HIS 6 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.68 2hfvA3 HIS 7 H 0.02 0.22 0.00 -0.55 8.41 8.11 2hfvA3 HIS 7 HA -0.02 0.21 1.00 -0.75 4.63 5.07 2hfvA3 HIS 7 HB2 0.06 -0.01 0.12 -0.04 3.26 3.39 2hfvA3 HIS 7 HB3 0.06 0.02 -0.01 -0.04 3.20 3.23 2hfvA3 HIS 7 HD2 0.02 0.16 0.00 -0.04 6.97 7.11 2hfvA3 HIS 7 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.68 2hfvA3 HIS 8 H -0.03 0.32 0.12 -0.55 8.41 8.27 2hfvA3 HIS 8 HA 0.20 0.14 0.52 -0.75 4.63 4.73 2hfvA3 HIS 8 HB2 0.11 -0.01 0.02 -0.04 3.26 3.34 2hfvA3 HIS 8 HB3 0.11 0.08 -0.02 -0.04 3.20 3.33 2hfvA3 HIS 8 HD2 0.06 0.02 -0.10 -0.04 6.97 6.90 2hfvA3 HIS 8 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.66 2hfvA3 HIS 9 H 0.13 0.23 0.05 -0.55 8.41 8.28 2hfvA3 HIS 9 HA 0.04 0.10 0.68 -0.75 4.63 4.70 2hfvA3 HIS 9 HB2 0.03 0.00 0.00 -0.04 3.26 3.25 2hfvA3 HIS 9 HB3 0.05 0.10 -0.21 -0.04 3.20 3.11 2hfvA3 HIS 9 HD2 0.08 -0.05 -0.16 -0.04 6.97 6.79 2hfvA3 HIS 9 HE1 0.02 0.01 -0.00 -0.04 7.75 7.74 2hfvA3 HIS 10 H -0.20 0.23 -0.03 -0.55 8.41 7.86 2hfvA3 HIS 10 HA -0.05 0.10 0.38 -0.75 4.63 4.31 2hfvA3 HIS 10 HB2 -0.04 0.01 0.08 -0.04 3.26 3.27 2hfvA3 HIS 10 HB3 -0.09 0.09 0.08 -0.04 3.20 3.24 2hfvA3 HIS 10 HD2 -0.03 0.01 0.09 -0.04 6.97 6.99 2hfvA3 HIS 10 HE1 -0.14 0.01 -0.03 -0.04 7.75 7.54 2hfvA3 SER 11 H 0.07 0.22 -0.06 -0.55 8.46 8.14 2hfvA3 SER 11 HA 0.02 0.20 0.93 -0.75 4.49 4.89 2hfvA3 SER 11 HB2 0.00 -0.03 -0.08 -0.04 3.95 3.80 2hfvA3 SER 11 HB3 0.03 -0.00 0.15 -0.04 3.93 4.07 2hfvA3 SER 12 H 0.04 0.33 0.11 -0.55 8.46 8.40 2hfvA3 SER 12 HA 0.03 0.15 0.69 -0.75 4.49 4.60 2hfvA3 SER 12 HB2 0.03 0.05 -0.24 -0.04 3.95 3.75 2hfvA3 SER 12 HB3 0.03 0.01 -0.07 -0.04 3.93 3.86 2hfvA3 GLY 13 H 0.02 0.13 -0.03 -0.55 8.43 8.01 2hfvA3 GLY 13 HA2 0.02 -0.04 0.36 -0.51 4.01 3.83 2hfvA3 GLY 13 HA3 0.02 0.20 0.57 -0.51 4.01 4.29 2hfvA3 ARG 14 H 0.01 0.11 0.15 -0.55 8.46 8.18 2hfvA3 ARG 14 HA 0.01 0.22 0.76 -0.75 4.34 4.58 2hfvA3 ARG 14 HB2 0.01 0.04 0.08 -0.04 1.90 1.99 2hfvA3 ARG 14 HB3 0.01 -0.00 0.07 -0.04 1.80 1.83 2hfvA3 ARG 14 HG2 0.01 -0.07 0.12 -0.04 1.67 1.70 2hfvA3 ARG 14 HG3 0.01 0.05 -0.06 -0.04 1.67 1.63 2hfvA3 ARG 14 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 2hfvA3 ARG 14 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2hfvA3 GLU 15 H 0.02 -0.03 0.02 -0.55 8.60 8.06 2hfvA3 GLU 15 HA 0.03 0.14 0.69 -0.75 4.29 4.39 2hfvA3 GLU 15 HB2 0.02 -0.02 0.20 -0.04 2.09 2.25 2hfvA3 GLU 15 HB3 0.02 0.05 0.06 -0.04 1.99 2.09 2hfvA3 GLU 15 HG2 0.02 0.06 0.00 -0.04 2.34 2.38 2hfvA3 GLU 15 HG3 0.02 -0.11 0.03 -0.04 2.34 2.24 2hfvA3 ASN 16 H 0.04 0.37 0.25 -0.55 8.53 8.65 2hfvA3 ASN 16 HA 0.03 0.15 0.63 -0.75 4.76 4.81 2hfvA3 ASN 16 HB2 0.02 0.06 -0.33 -0.04 2.88 2.60 2hfvA3 ASN 16 HB3 0.04 0.02 -0.15 -0.04 2.79 2.66 2hfvA3 ASN 16 HD21 0.04 -0.00 -0.13 -0.04 7.03 6.89 2hfvA3 ASN 16 HD22 0.02 0.04 -0.07 -0.04 7.74 7.70 2hfvA3 LEU 17 H 0.04 0.22 0.09 -0.55 8.37 8.17 2hfvA3 LEU 17 HA 0.14 0.12 1.01 -0.75 4.35 4.87 2hfvA3 LEU 17 HB2 0.03 0.03 0.18 -0.04 1.64 1.83 2hfvA3 LEU 17 HB3 0.08 0.05 0.04 -0.04 1.64 1.77 2hfvA3 LEU 17 HG 0.04 -0.03 -0.15 -0.04 1.64 1.46 2hfvA3 LEU 17 HD13 0.02 0.00 -0.00 -0.04 0.93 0.91 2hfvA3 LEU 17 HD23 0.09 0.04 -0.05 -0.04 0.89 0.92 2hfvA3 TYR 18 H 0.14 0.17 0.14 -0.55 8.29 8.19 2hfvA3 TYR 18 HA -0.09 0.18 0.76 -0.75 4.56 4.67 2hfvA3 TYR 18 HB2 -0.14 0.02 0.05 -0.04 3.06 2.94 2hfvA3 TYR 18 HB3 -0.40 -0.03 0.10 -0.04 2.98 2.60 2hfvA3 TYR 18 HD2 -0.36 -0.01 -0.09 -0.04 7.15 6.65 2hfvA3 TYR 18 HE2 -0.13 -0.01 -0.01 -0.04 6.85 6.66 2hfvA3 PHE 19 H 0.16 -0.07 0.04 -0.55 8.34 7.92 2hfvA3 PHE 19 HA -0.03 0.10 0.39 -0.75 4.62 4.32 2hfvA3 PHE 19 HB2 0.01 -0.03 0.01 -0.04 3.15 3.10 2hfvA3 PHE 19 HB3 0.00 0.03 0.03 -0.04 3.06 3.09 2hfvA3 PHE 19 HD2 0.06 -0.01 0.07 -0.04 7.28 7.36 2hfvA3 PHE 19 HE2 0.05 0.03 0.03 -0.04 7.38 7.45 2hfvA3 PHE 19 HZ 0.04 0.02 0.02 -0.04 7.32 7.36 2hfvA3 GLN 20 H 0.09 0.16 0.16 -0.55 8.47 8.33 2hfvA3 GLN 20 HA -0.06 0.16 0.96 -0.75 4.36 4.66 2hfvA3 GLN 20 HB2 -0.13 0.09 -0.03 -0.04 2.15 2.03 2hfvA3 GLN 20 HB3 -0.08 -0.04 0.15 -0.04 2.02 2.01 2hfvA3 GLN 20 HG2 -0.25 0.09 -0.17 -0.04 2.40 2.03 2hfvA3 GLN 20 HG3 -0.14 -0.00 0.06 -0.04 2.39 2.27 2hfvA3 GLN 20 HE21 -0.11 0.01 0.02 -0.04 6.97 6.85 2hfvA3 GLN 20 HE22 -0.06 -0.02 0.00 -0.04 7.69 7.57 2hfvA3 GLY 21 H -0.09 0.14 0.11 -0.55 8.43 8.05 2hfvA3 GLY 21 HA2 -0.07 0.25 0.90 -0.51 4.01 4.58 2hfvA3 GLY 21 HA3 -0.03 -0.05 0.36 -0.51 4.01 3.78 2hfvA3 HIS 22 H 0.06 0.17 0.20 -0.55 8.41 8.30 2hfvA3 HIS 22 HA 0.02 0.22 0.83 -0.75 4.63 4.96 2hfvA3 HIS 22 HB2 0.02 0.00 -0.01 -0.04 3.26 3.23 2hfvA3 HIS 22 HB3 0.02 0.03 0.15 -0.04 3.20 3.35 2hfvA3 HIS 22 HD2 0.01 -0.02 0.06 -0.04 6.97 6.97 2hfvA3 HIS 22 HE1 0.01 0.01 -0.07 -0.04 7.75 7.66 2hfvA3 LEU 23 H 0.17 0.19 0.15 -0.55 8.37 8.33 2hfvA3 LEU 23 HA 0.09 0.06 0.83 -0.75 4.35 4.58 2hfvA3 LEU 23 HB2 0.07 0.01 0.09 -0.04 1.64 1.77 2hfvA3 LEU 23 HB3 0.05 0.06 -0.18 -0.04 1.64 1.53 2hfvA3 LEU 23 HG 0.11 -0.08 -0.26 -0.04 1.64 1.36 2hfvA3 LEU 23 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.94 2hfvA3 LEU 23 HD23 0.06 0.03 -0.12 -0.04 0.89 0.82 2hfvA3 ARG 24 H 0.04 0.61 0.36 -0.55 8.46 8.91 2hfvA3 ARG 24 HA 0.03 0.16 0.89 -0.75 4.34 4.67 2hfvA3 ARG 24 HB2 0.02 -0.02 0.07 -0.04 1.90 1.93 2hfvA3 ARG 24 HB3 0.01 0.10 -0.03 -0.04 1.80 1.84 2hfvA3 ARG 24 HG2 0.04 0.04 -0.08 -0.04 1.67 1.62 2hfvA3 ARG 24 HG3 0.05 -0.02 -0.06 -0.04 1.67 1.60 2hfvA3 ARG 24 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 2hfvA3 ARG 24 HD3 0.02 0.06 -0.01 -0.04 3.22 3.25 2hfvA3 GLU 25 H 0.01 0.17 0.14 -0.55 8.60 8.37 2hfvA3 GLU 25 HA -0.00 0.05 0.67 -0.75 4.29 4.25 2hfvA3 GLU 25 HB2 -0.00 -0.00 0.10 -0.04 2.09 2.15 2hfvA3 GLU 25 HB3 -0.01 0.02 0.17 -0.04 1.99 2.13 2hfvA3 GLU 25 HG2 -0.01 0.04 -0.22 -0.04 2.34 2.11 2hfvA3 GLU 25 HG3 -0.01 -0.01 -0.09 -0.04 2.34 2.20 2hfvA3 LEU 26 H -0.01 0.55 0.46 -0.55 8.37 8.83 2hfvA3 LEU 26 HA -0.01 0.05 0.35 -0.75 4.35 4.00 2hfvA3 LEU 26 HB2 -0.01 0.14 0.20 -0.04 1.64 1.93 2hfvA3 LEU 26 HB3 -0.01 -0.07 0.10 -0.04 1.64 1.62 2hfvA3 LEU 26 HG -0.01 -0.01 -0.05 -0.04 1.64 1.54 2hfvA3 LEU 26 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 2hfvA3 LEU 26 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.79 2hfvA3 LEU 27 H -0.01 0.27 0.30 -0.55 8.37 8.38 2hfvA3 LEU 27 HA -0.02 0.11 1.03 -0.75 4.35 4.72 2hfvA3 LEU 27 HB2 -0.02 0.34 -0.20 -0.04 1.64 1.73 2hfvA3 LEU 27 HB3 -0.01 -0.09 -0.31 -0.04 1.64 1.19 2hfvA3 LEU 27 HG -0.02 -0.07 -0.08 -0.04 1.64 1.43 2hfvA3 LEU 27 HD13 -0.01 -0.01 -0.30 -0.04 0.93 0.58 2hfvA3 LEU 27 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.68 2hfvA3 ARG 28 H -0.02 0.61 0.18 -0.55 8.46 8.68 2hfvA3 ARG 28 HA -0.02 0.24 0.81 -0.75 4.34 4.62 2hfvA3 ARG 28 HB2 -0.01 0.01 -0.07 -0.04 1.90 1.79 2hfvA3 ARG 28 HB3 -0.02 0.03 -0.19 -0.04 1.80 1.58 2hfvA3 ARG 28 HG2 -0.02 0.15 -0.20 -0.04 1.67 1.56 2hfvA3 ARG 28 HG3 -0.02 -0.03 -0.29 -0.04 1.67 1.30 2hfvA3 ARG 28 HD2 -0.02 -0.11 -0.13 -0.04 3.22 2.92 2hfvA3 ARG 28 HD3 -0.01 -0.03 -0.17 -0.04 3.22 2.96 2hfvA3 THR 29 H -0.01 0.52 0.19 -0.55 8.28 8.43 2hfvA3 THR 29 HA 0.01 0.13 0.40 -0.75 4.39 4.17 2hfvA3 THR 29 HB 0.01 0.17 -0.14 -0.04 4.32 4.32 2hfvA3 THR 29 HG23 -0.01 -0.00 -0.19 -0.04 1.22 0.97 2hfvA3 ASN 30 H 0.01 0.16 0.15 -0.55 8.53 8.30 2hfvA3 ASN 30 HA -0.00 0.24 0.86 -0.75 4.76 5.10 2hfvA3 ASN 30 HB2 0.01 0.01 0.05 -0.04 2.88 2.90 2hfvA3 ASN 30 HB3 0.00 0.04 0.14 -0.04 2.79 2.93 2hfvA3 ASN 30 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 2hfvA3 ASN 30 HD22 0.01 0.07 -0.09 -0.04 7.74 7.70 2hfvA3 ASP 31 H -0.00 0.08 -0.06 -0.55 8.40 7.87 2hfvA3 ASP 31 HA -0.00 0.28 1.02 -0.75 4.63 5.18 2hfvA3 ASP 31 HB2 0.00 0.13 -0.01 -0.04 2.71 2.79 2hfvA3 ASP 31 HB3 0.00 -0.07 0.12 -0.04 2.70 2.71 2hfvA3 ALA 32 H -0.00 0.26 0.18 -0.55 8.40 8.30 2hfvA3 ALA 32 HA -0.01 0.15 0.39 -0.75 4.34 4.12 2hfvA3 ALA 32 HB3 -0.01 0.05 0.09 -0.04 1.41 1.51 2hfvA3 VAL 33 H -0.00 0.07 -0.06 -0.55 8.24 7.70 2hfvA3 VAL 33 HA -0.00 0.17 0.49 -0.75 4.13 4.03 2hfvA3 VAL 33 HB -0.00 -0.04 0.07 -0.04 2.12 2.11 2hfvA3 VAL 33 HG13 -0.00 0.03 -0.05 -0.04 0.97 0.91 2hfvA3 VAL 33 HG23 -0.00 0.02 0.05 -0.04 0.95 0.97 2hfvA3 LEU 34 H -0.00 0.02 -0.23 -0.55 8.37 7.61 2hfvA3 LEU 34 HA 0.00 0.13 0.44 -0.75 4.35 4.16 2hfvA3 LEU 34 HB2 0.00 -0.04 0.10 -0.04 1.64 1.66 2hfvA3 LEU 34 HB3 0.00 0.05 -0.08 -0.04 1.64 1.58 2hfvA3 LEU 34 HG 0.01 0.07 0.02 -0.04 1.64 1.69 2hfvA3 LEU 34 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 2hfvA3 LEU 34 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 2hfvA3 LEU 35 H -0.01 0.46 -0.20 -0.55 8.37 8.07 2hfvA3 LEU 35 HA -0.04 0.02 0.33 -0.75 4.35 3.91 2hfvA3 LEU 35 HB2 -0.02 0.07 0.14 -0.04 1.64 1.79 2hfvA3 LEU 35 HB3 -0.05 0.01 -0.06 -0.04 1.64 1.50 2hfvA3 LEU 35 HG -0.02 0.03 -0.03 -0.04 1.64 1.58 2hfvA3 LEU 35 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 2hfvA3 LEU 35 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.71 2hfvA3 SER 36 H -0.01 0.36 -0.42 -0.55 8.46 7.84 2hfvA3 SER 36 HA 0.00 0.03 0.46 -0.75 4.49 4.23 2hfvA3 SER 36 HB2 0.00 0.09 0.19 -0.04 3.95 4.19 2hfvA3 SER 36 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 2hfvA3 ALA 37 H 0.00 0.62 -0.02 -0.55 8.40 8.46 2hfvA3 ALA 37 HA 0.01 0.05 0.44 -0.75 4.34 4.08 2hfvA3 ALA 37 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 2hfvA3 VAL 38 H 0.00 0.71 0.01 -0.55 8.24 8.42 2hfvA3 VAL 38 HA 0.01 0.05 0.37 -0.75 4.13 3.81 2hfvA3 VAL 38 HB -0.01 0.07 0.03 -0.04 2.12 2.16 2hfvA3 VAL 38 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.75 2hfvA3 VAL 38 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 2hfvA3 GLY 39 H 0.00 0.43 -0.40 -0.55 8.43 7.91 2hfvA3 GLY 39 HA2 0.16 -0.05 0.38 -0.51 4.01 3.99 2hfvA3 GLY 39 HA3 0.04 0.15 0.33 -0.51 4.01 4.03 2hfvA3 ALA 40 H 0.05 0.79 -0.05 -0.55 8.40 8.64 2hfvA3 ALA 40 HA 0.05 -0.04 0.34 -0.75 4.34 3.93 2hfvA3 ALA 40 HB3 0.02 0.03 0.13 -0.04 1.41 1.56 2hfvA3 LEU 41 H 0.03 0.42 -0.46 -0.55 8.37 7.82 2hfvA3 LEU 41 HA 0.01 0.06 0.45 -0.75 4.35 4.12 2hfvA3 LEU 41 HB2 0.02 0.15 0.11 -0.04 1.64 1.88 2hfvA3 LEU 41 HB3 0.01 -0.07 -0.06 -0.04 1.64 1.48 2hfvA3 LEU 41 HG 0.02 0.36 0.08 -0.04 1.64 2.05 2hfvA3 LEU 41 HD13 0.01 0.03 -0.21 -0.04 0.93 0.72 2hfvA3 LEU 41 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2hfvA3 LEU 42 H 0.05 0.49 -0.08 -0.55 8.37 8.29 2hfvA3 LEU 42 HA 0.01 0.04 0.38 -0.75 4.35 4.02 2hfvA3 LEU 42 HB2 0.13 0.11 0.11 -0.04 1.64 1.94 2hfvA3 LEU 42 HB3 0.02 -0.10 -0.09 -0.04 1.64 1.42 2hfvA3 LEU 42 HG 0.05 0.26 0.07 -0.04 1.64 1.97 2hfvA3 LEU 42 HD13 0.06 -0.02 -0.12 -0.04 0.93 0.81 2hfvA3 LEU 42 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 2hfvA3 ASP 43 H 0.03 0.75 -0.08 -0.55 8.40 8.56 2hfvA3 ASP 43 HA -0.11 -0.05 0.50 -0.75 4.63 4.22 2hfvA3 ASP 43 HB2 0.01 0.06 0.12 -0.04 2.71 2.86 2hfvA3 ASP 43 HB3 -0.04 0.01 -0.00 -0.04 2.70 2.63 2hfvA3 GLY 44 H 0.00 0.67 -0.12 -0.55 8.43 8.44 2hfvA3 GLY 44 HA2 -0.01 0.02 0.42 -0.51 4.01 3.94 2hfvA3 GLY 44 HA3 0.00 0.08 0.35 -0.51 4.01 3.93 2hfvA3 ALA 45 H -0.00 0.47 -0.21 -0.55 8.40 8.11 2hfvA3 ALA 45 HA 0.00 0.08 0.49 -0.75 4.34 4.16 2hfvA3 ALA 45 HB3 0.00 -0.02 0.09 -0.04 1.41 1.43 2hfvA3 ASP 46 H -0.02 0.21 -0.79 -0.55 8.40 7.25 2hfvA3 ASP 46 HA -0.03 0.08 0.28 -0.75 4.63 4.20 2hfvA3 ASP 46 HB2 -0.01 0.04 -0.20 -0.04 2.71 2.51 2hfvA3 ASP 46 HB3 0.00 0.16 0.16 -0.04 2.70 2.97 2hfvA3 ILE 47 H -0.02 0.30 -0.20 -0.55 8.25 7.78 2hfvA3 ILE 47 HA 0.01 0.10 0.52 -0.75 4.18 4.06 2hfvA3 ILE 47 HB -0.04 -0.06 0.02 -0.04 1.89 1.77 2hfvA3 ILE 47 HG12 0.01 0.02 -0.06 -0.04 1.49 1.42 2hfvA3 ILE 47 HG13 -0.00 0.03 -0.14 -0.04 1.21 1.05 2hfvA3 ILE 47 HG23 -0.10 0.00 -0.08 -0.04 0.93 0.71 2hfvA3 ILE 47 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.74 2hfvA3 GLY 48 H -0.08 0.21 -0.17 -0.55 8.43 7.85 2hfvA3 GLY 48 HA2 -0.18 -0.06 0.29 -0.51 4.01 3.55 2hfvA3 GLY 48 HA3 -0.07 0.17 0.49 -0.51 4.01 4.09 2hfvA3 HIS 49 H -0.48 0.09 0.06 -0.55 8.41 7.54 2hfvA3 HIS 49 HA -0.05 0.21 0.66 -0.75 4.63 4.69 2hfvA3 HIS 49 HB2 -0.02 -0.01 -0.04 -0.04 3.26 3.15 2hfvA3 HIS 49 HB3 -0.03 -0.01 -0.01 -0.04 3.20 3.11 2hfvA3 HIS 49 HD2 -0.01 0.08 0.12 -0.04 6.97 7.11 2hfvA3 HIS 49 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.72 2hfvA3 LEU 50 H 0.07 0.58 0.25 -0.55 8.37 8.72 2hfvA3 LEU 50 HA 0.10 0.18 0.90 -0.75 4.35 4.77 2hfvA3 LEU 50 HB2 0.03 0.05 0.02 -0.04 1.64 1.70 2hfvA3 LEU 50 HB3 0.02 -0.02 0.26 -0.04 1.64 1.87 2hfvA3 LEU 50 HG 0.02 -0.08 -0.03 -0.04 1.64 1.52 2hfvA3 LEU 50 HD13 0.04 0.01 0.01 -0.04 0.93 0.94 2hfvA3 LEU 50 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.84 2hfvA3 VAL 51 H 0.07 0.24 -0.14 -0.55 8.24 7.85 2hfvA3 VAL 51 HA -0.05 0.46 0.96 -0.75 4.13 4.75 2hfvA3 VAL 51 HB -0.12 0.00 0.12 -0.04 2.12 2.07 2hfvA3 VAL 51 HG13 -0.29 -0.02 -0.12 -0.04 0.97 0.50 2hfvA3 VAL 51 HG23 -0.19 0.00 0.02 -0.04 0.95 0.74 2hfvA3 LEU 52 H -0.00 0.36 -0.38 -0.55 8.37 7.80 2hfvA3 LEU 52 HA -0.01 0.12 0.88 -0.75 4.35 4.59 2hfvA3 LEU 52 HB2 0.01 0.02 -0.01 -0.04 1.64 1.62 2hfvA3 LEU 52 HB3 0.01 0.02 -0.09 -0.04 1.64 1.54 2hfvA3 LEU 52 HG 0.02 -0.12 -0.26 -0.04 1.64 1.24 2hfvA3 LEU 52 HD13 0.02 0.01 -0.06 -0.04 0.93 0.85 2hfvA3 LEU 52 HD23 0.01 0.05 -0.11 -0.04 0.89 0.80 2hfvA3 ASP 53 H -0.01 0.09 0.02 -0.55 8.40 7.96 2hfvA3 ASP 53 HA -0.00 0.17 0.59 -0.75 4.63 4.63 2hfvA3 ASP 53 HB2 -0.01 0.00 -0.05 -0.04 2.71 2.62 2hfvA3 ASP 53 HB3 -0.01 -0.06 0.08 -0.04 2.70 2.67 2hfvA3 GLN 54 H -0.01 0.22 0.11 -0.55 8.47 8.25 2hfvA3 GLN 54 HA -0.00 0.08 0.49 -0.75 4.36 4.17 2hfvA3 GLN 54 HB2 -0.00 0.11 -0.16 -0.04 2.15 2.05 2hfvA3 GLN 54 HB3 -0.00 -0.02 -0.06 -0.04 2.02 1.89 2hfvA3 GLN 54 HG2 -0.00 0.14 -0.18 -0.04 2.40 2.32 2hfvA3 GLN 54 HG3 -0.00 -0.02 0.08 -0.04 2.39 2.40 2hfvA3 GLN 54 HE21 -0.00 -0.01 -0.14 -0.04 6.97 6.78 2hfvA3 GLN 54 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 2hfvA3 ASN 55 H -0.00 0.15 0.09 -0.55 8.53 8.22 2hfvA3 ASN 55 HA -0.00 0.09 0.63 -0.75 4.76 4.72 2hfvA3 ASN 55 HB2 -0.00 -0.01 0.08 -0.04 2.88 2.91 2hfvA3 ASN 55 HB3 -0.00 0.10 -0.02 -0.04 2.79 2.84 2hfvA3 ASN 55 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 2hfvA3 ASN 55 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 2hfvA3 MET 56 H -0.00 0.11 0.16 -0.55 8.47 8.19 2hfvA3 MET 56 HA -0.00 0.07 0.50 -0.75 4.52 4.33 2hfvA3 MET 56 HB2 -0.00 -0.03 0.07 -0.04 2.15 2.15 2hfvA3 MET 56 HB3 -0.00 0.03 -0.07 -0.04 2.03 1.95 2hfvA3 MET 56 HG2 -0.00 0.05 0.09 -0.04 2.63 2.72 2hfvA3 MET 56 HG3 -0.00 0.01 0.01 -0.04 2.56 2.54 2hfvA3 MET 56 HE3 -0.01 -0.01 0.10 -0.04 2.10 2.14 2hfvA3 SER 57 H -0.00 0.13 0.12 -0.55 8.46 8.17 2hfvA3 SER 57 HA -0.00 0.10 0.63 -0.75 4.49 4.47 2hfvA3 SER 57 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.95 2hfvA3 SER 57 HB3 -0.00 0.03 -0.07 -0.04 3.93 3.85 2hfvA3 ILE 58 H -0.00 0.16 0.08 -0.55 8.25 7.94 2hfvA3 ILE 58 HA -0.00 0.11 0.62 -0.75 4.18 4.15 2hfvA3 ILE 58 HB -0.00 0.03 0.08 -0.04 1.89 1.96 2hfvA3 ILE 58 HG12 -0.00 -0.11 -0.11 -0.04 1.49 1.23 2hfvA3 ILE 58 HG13 -0.00 0.36 0.06 -0.04 1.21 1.58 2hfvA3 ILE 58 HG23 0.00 -0.01 0.15 -0.04 0.93 1.03 2hfvA3 ILE 58 HD13 0.00 -0.02 0.03 -0.04 0.88 0.86 2hfvA3 LEU 59 H -0.00 0.35 -0.05 -0.55 8.37 8.12 2hfvA3 LEU 59 HA -0.00 0.11 0.78 -0.75 4.35 4.49 2hfvA3 LEU 59 HB2 -0.00 0.02 -0.25 -0.04 1.64 1.37 2hfvA3 LEU 59 HB3 -0.00 0.05 -0.00 -0.04 1.64 1.65 2hfvA3 LEU 59 HG -0.00 0.01 -0.23 -0.04 1.64 1.38 2hfvA3 LEU 59 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 2hfvA3 LEU 59 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 2hfvA3 GLU 60 H -0.00 0.18 0.07 -0.55 8.60 8.30 2hfvA3 GLU 60 HA -0.00 0.04 0.31 -0.75 4.29 3.89 2hfvA3 GLU 60 HB2 -0.00 0.19 0.02 -0.04 2.09 2.26 2hfvA3 GLU 60 HB3 -0.00 0.00 0.22 -0.04 1.99 2.17 2hfvA3 GLU 60 HG2 -0.00 -0.06 -0.17 -0.04 2.34 2.07 2hfvA3 GLU 60 HG3 -0.00 0.03 -0.03 -0.04 2.34 2.31 2hfvA3 GLY 61 H -0.00 0.09 -0.26 -0.55 8.43 7.72 2hfvA3 GLY 61 HA2 -0.00 0.03 0.26 -0.51 4.01 3.79 2hfvA3 GLY 61 HA3 -0.00 0.19 0.91 -0.51 4.01 4.59 2hfvA3 SER 62 H -0.00 0.22 -0.07 -0.55 8.46 8.06 2hfvA3 SER 62 HA -0.00 0.09 0.37 -0.75 4.49 4.19 2hfvA3 SER 62 HB2 -0.00 0.14 -0.25 -0.04 3.95 3.80 2hfvA3 SER 62 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 2hfvA3 LEU 63 H -0.00 0.27 0.01 -0.55 8.37 8.11 2hfvA3 LEU 63 HA -0.00 0.16 0.98 -0.75 4.35 4.73 2hfvA3 LEU 63 HB2 -0.00 0.07 0.20 -0.04 1.64 1.87 2hfvA3 LEU 63 HB3 -0.00 -0.01 0.05 -0.04 1.64 1.64 2hfvA3 LEU 63 HG -0.00 0.04 -0.03 -0.04 1.64 1.61 2hfvA3 LEU 63 HD13 -0.00 -0.05 -0.06 -0.04 0.93 0.77 2hfvA3 LEU 63 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 2hfvA3 GLY 64 H -0.00 0.26 -0.02 -0.55 8.43 8.12 2hfvA3 GLY 64 HA2 -0.00 0.17 0.77 -0.51 4.01 4.44 2hfvA3 GLY 64 HA3 -0.00 -0.00 0.30 -0.51 4.01 3.80 2hfvA3 VAL 65 H -0.00 0.20 -0.04 -0.55 8.24 7.85 2hfvA3 VAL 65 HA -0.00 0.11 0.52 -0.75 4.13 4.00 2hfvA3 VAL 65 HB -0.00 0.02 0.20 -0.04 2.12 2.30 2hfvA3 VAL 65 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.92 2hfvA3 VAL 65 HG23 -0.00 0.00 -0.01 -0.04 0.95 0.89 2hfvA3 ILE 66 H -0.00 0.53 0.11 -0.55 8.25 8.34 2hfvA3 ILE 66 HA -0.01 0.21 0.69 -0.75 4.18 4.32 2hfvA3 ILE 66 HB -0.01 -0.00 -0.01 -0.04 1.89 1.83 2hfvA3 ILE 66 HG12 -0.00 -0.01 -0.16 -0.04 1.49 1.28 2hfvA3 ILE 66 HG13 -0.00 0.14 -0.15 -0.04 1.21 1.15 2hfvA3 ILE 66 HG23 -0.01 -0.00 -0.22 -0.04 0.93 0.66 2hfvA3 ILE 66 HD13 -0.00 -0.07 -0.49 -0.04 0.88 0.27 2hfvA3 PRO 67 HA -0.01 0.07 0.57 -0.51 4.44 4.56 2hfvA3 PRO 67 HB2 -0.01 0.02 0.02 -0.04 2.28 2.27 2hfvA3 PRO 67 HB3 -0.01 0.00 -0.04 -0.04 2.02 1.94 2hfvA3 PRO 67 HG2 -0.01 0.04 0.02 -0.04 2.03 2.04 2hfvA3 PRO 67 HG3 -0.00 0.02 -0.04 -0.04 2.03 1.96 2hfvA3 PRO 67 HD2 -0.01 0.10 0.13 -0.04 3.68 3.86 2hfvA3 PRO 67 HD3 -0.01 0.20 0.02 -0.04 3.65 3.83 2hfvA3 ARG 68 H -0.02 0.16 0.27 -0.55 8.46 8.31 2hfvA3 ARG 68 HA -0.02 0.01 0.46 -0.75 4.34 4.04 2hfvA3 ARG 68 HB2 -0.02 0.04 0.13 -0.04 1.90 2.00 2hfvA3 ARG 68 HB3 -0.03 -0.06 0.08 -0.04 1.80 1.75 2hfvA3 ARG 68 HG2 -0.05 0.07 -0.22 -0.04 1.67 1.43 2hfvA3 ARG 68 HG3 -0.03 -0.05 -0.03 -0.04 1.67 1.52 2hfvA3 ARG 68 HD2 -0.06 -0.10 -0.03 -0.04 3.22 2.99 2hfvA3 ARG 68 HD3 -0.06 0.19 0.07 -0.04 3.22 3.37 2hfvA3 ARG 69 H -0.02 0.10 0.05 -0.55 8.46 8.03 2hfvA3 ARG 69 HA -0.02 0.27 1.02 -0.75 4.34 4.85 2hfvA3 ARG 69 HB2 -0.01 0.00 -0.04 -0.04 1.90 1.80 2hfvA3 ARG 69 HB3 -0.02 0.04 0.01 -0.04 1.80 1.79 2hfvA3 ARG 69 HG2 -0.01 0.03 -0.21 -0.04 1.67 1.43 2hfvA3 ARG 69 HG3 -0.01 0.01 -0.06 -0.04 1.67 1.57 2hfvA3 ARG 69 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2hfvA3 ARG 69 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.09 2hfvA3 VAL 70 H -0.02 0.68 0.29 -0.55 8.24 8.64 2hfvA3 VAL 70 HA -0.04 0.19 0.90 -0.75 4.13 4.43 2hfvA3 VAL 70 HB -0.02 -0.12 0.11 -0.04 2.12 2.05 2hfvA3 VAL 70 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.72 2hfvA3 VAL 70 HG23 -0.06 0.02 -0.23 -0.04 0.95 0.64 2hfvA3 LEU 71 H -0.00 0.65 0.26 -0.55 8.37 8.74 2hfvA3 LEU 71 HA -0.00 0.18 1.18 -0.75 4.35 4.95 2hfvA3 LEU 71 HB2 0.01 0.07 0.16 -0.04 1.64 1.83 2hfvA3 LEU 71 HB3 0.01 -0.02 -0.10 -0.04 1.64 1.49 2hfvA3 LEU 71 HG 0.00 -0.09 -0.10 -0.04 1.64 1.41 2hfvA3 LEU 71 HD13 -0.00 -0.03 -0.24 -0.04 0.93 0.61 2hfvA3 LEU 71 HD23 0.01 0.01 -0.13 -0.04 0.89 0.73 2hfvA3 VAL 72 H -0.01 0.54 0.31 -0.55 8.24 8.53 2hfvA3 VAL 72 HA -0.10 0.20 0.66 -0.75 4.13 4.13 2hfvA3 VAL 72 HB -0.22 0.03 0.04 -0.04 2.12 1.94 2hfvA3 VAL 72 HG13 -0.06 0.03 -0.21 -0.04 0.97 0.69 2hfvA3 VAL 72 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.72 2hfvA3 HIS 73 H -0.47 0.25 0.13 -0.55 8.41 7.78 2hfvA3 HIS 73 HA 0.03 0.08 0.57 -0.75 4.63 4.55 2hfvA3 HIS 73 HB2 0.01 -0.07 -0.02 -0.04 3.26 3.14 2hfvA3 HIS 73 HB3 0.01 0.08 0.04 -0.04 3.20 3.29 2hfvA3 HIS 73 HD2 0.01 -0.29 -0.08 -0.04 6.97 6.56 2hfvA3 HIS 73 HE1 -0.00 0.17 0.08 -0.04 7.75 7.95 2hfvA3 GLU 74 H 0.12 0.44 0.21 -0.55 8.60 8.82 2hfvA3 GLU 74 HA 0.05 0.07 0.30 -0.75 4.29 3.96 2hfvA3 GLU 74 HB2 0.06 0.31 0.32 -0.04 2.09 2.74 2hfvA3 GLU 74 HB3 0.04 -0.07 0.13 -0.04 1.99 2.04 2hfvA3 GLU 74 HG2 0.02 -0.01 -0.06 -0.04 2.34 2.24 2hfvA3 GLU 74 HG3 0.03 0.03 0.09 -0.04 2.34 2.45 2hfvA3 ASP 75 H 0.09 0.10 -0.26 -0.55 8.40 7.79 2hfvA3 ASP 75 HA 0.03 0.09 0.24 -0.75 4.63 4.24 2hfvA3 ASP 75 HB2 0.01 0.05 0.08 -0.04 2.71 2.81 2hfvA3 ASP 75 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 2hfvA3 ASP 76 H 0.19 0.40 -0.49 -0.55 8.40 7.95 2hfvA3 ASP 76 HA 0.07 0.20 0.90 -0.75 4.63 5.05 2hfvA3 ASP 76 HB2 0.31 0.00 -0.03 -0.04 2.71 2.95 2hfvA3 ASP 76 HB3 0.05 0.02 0.05 -0.04 2.70 2.78 2hfvA3 LEU 77 H 0.05 0.51 -0.19 -0.55 8.37 8.19 2hfvA3 LEU 77 HA 0.01 0.04 0.39 -0.75 4.35 4.04 2hfvA3 LEU 77 HB2 0.02 0.34 0.22 -0.04 1.64 2.18 2hfvA3 LEU 77 HB3 0.01 0.01 -0.06 -0.04 1.64 1.56 2hfvA3 LEU 77 HG 0.01 0.02 0.01 -0.04 1.64 1.64 2hfvA3 LEU 77 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2hfvA3 LEU 77 HD23 0.02 -0.03 -0.14 -0.04 0.89 0.70 2hfvA3 ALA 78 H 0.02 0.21 -0.21 -0.55 8.40 7.87 2hfvA3 ALA 78 HA 0.01 0.08 0.33 -0.75 4.34 4.00 2hfvA3 ALA 78 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2hfvA3 GLY 79 H 0.02 0.12 -0.41 -0.55 8.43 7.62 2hfvA3 GLY 79 HA2 0.01 0.09 0.42 -0.51 4.01 4.02 2hfvA3 GLY 79 HA3 0.02 0.09 0.28 -0.51 4.01 3.89 2hfvA3 ALA 80 H 0.01 0.54 -0.03 -0.55 8.40 8.37 2hfvA3 ALA 80 HA 0.00 0.04 0.32 -0.75 4.34 3.94 2hfvA3 ALA 80 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2hfvA3 ARG 81 H 0.00 0.65 -0.17 -0.55 8.46 8.38 2hfvA3 ARG 81 HA 0.00 -0.02 0.34 -0.75 4.34 3.91 2hfvA3 ARG 81 HB2 0.00 0.10 0.10 -0.04 1.90 2.05 2hfvA3 ARG 81 HB3 0.00 -0.01 -0.03 -0.04 1.80 1.72 2hfvA3 ARG 81 HG2 -0.00 -0.06 -0.00 -0.04 1.67 1.57 2hfvA3 ARG 81 HG3 0.00 0.20 0.06 -0.04 1.67 1.88 2hfvA3 ARG 81 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.09 2hfvA3 ARG 81 HD3 0.00 -0.01 -0.10 -0.04 3.22 3.06 2hfvA3 ARG 82 H 0.00 0.40 -0.24 -0.55 8.46 8.07 2hfvA3 ARG 82 HA 0.00 0.02 0.37 -0.75 4.34 3.97 2hfvA3 ARG 82 HB2 0.00 0.03 0.14 -0.04 1.90 2.03 2hfvA3 ARG 82 HB3 0.01 0.17 0.18 -0.04 1.80 2.12 2hfvA3 ARG 82 HG2 0.01 -0.00 -0.25 -0.04 1.67 1.38 2hfvA3 ARG 82 HG3 0.00 -0.04 0.03 -0.04 1.67 1.63 2hfvA3 ARG 82 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2hfvA3 ARG 82 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 2hfvA3 LEU 83 H 0.01 0.45 -0.26 -0.55 8.37 8.02 2hfvA3 LEU 83 HA 0.01 0.04 0.35 -0.75 4.35 3.99 2hfvA3 LEU 83 HB2 0.01 0.07 0.08 -0.04 1.64 1.75 2hfvA3 LEU 83 HB3 0.01 0.08 0.14 -0.04 1.64 1.82 2hfvA3 LEU 83 HG 0.01 -0.03 -0.23 -0.04 1.64 1.35 2hfvA3 LEU 83 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 2hfvA3 LEU 83 HD23 0.01 0.00 -0.16 -0.04 0.89 0.69 2hfvA3 LEU 84 H 0.01 0.77 -0.02 -0.55 8.37 8.57 2hfvA3 LEU 84 HA 0.01 0.05 0.22 -0.75 4.35 3.88 2hfvA3 LEU 84 HB2 0.01 0.09 0.04 -0.04 1.64 1.73 2hfvA3 LEU 84 HB3 0.01 -0.15 0.03 -0.04 1.64 1.48 2hfvA3 LEU 84 HG 0.01 0.30 0.06 -0.04 1.64 1.97 2hfvA3 LEU 84 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.74 2hfvA3 LEU 84 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 2hfvA3 THR 85 H 0.01 0.61 -0.29 -0.55 8.28 8.05 2hfvA3 THR 85 HA 0.01 -0.06 0.51 -0.75 4.39 4.10 2hfvA3 THR 85 HB 0.01 0.07 0.12 -0.04 4.32 4.47 2hfvA3 THR 85 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.08 2hfvA3 ASP 86 H 0.01 0.53 -0.06 -0.55 8.40 8.33 2hfvA3 ASP 86 HA 0.01 0.06 0.34 -0.75 4.63 4.28 2hfvA3 ASP 86 HB2 0.01 -0.02 0.12 -0.04 2.71 2.77 2hfvA3 ASP 86 HB3 0.01 0.07 0.16 -0.04 2.70 2.89 2hfvA3 ALA 87 H 0.01 0.58 -0.04 -0.55 8.40 8.40 2hfvA3 ALA 87 HA 0.01 0.20 0.77 -0.75 4.34 4.57 2hfvA3 ALA 87 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 2hfvA3 GLY 88 H 0.01 0.15 -0.65 -0.55 8.43 7.39 2hfvA3 GLY 88 HA2 0.01 0.16 0.93 -0.51 4.01 4.61 2hfvA3 GLY 88 HA3 0.01 -0.02 0.40 -0.51 4.01 3.89 2hfvA3 LEU 89 H 0.02 0.56 0.29 -0.55 8.37 8.69 2hfvA3 LEU 89 HA 0.02 0.16 0.48 -0.75 4.35 4.26 2hfvA3 LEU 89 HB2 0.05 -0.09 0.04 -0.04 1.64 1.60 2hfvA3 LEU 89 HB3 0.01 0.21 0.21 -0.04 1.64 2.03 2hfvA3 LEU 89 HG 0.02 -0.04 -0.56 -0.04 1.64 1.02 2hfvA3 LEU 89 HD13 0.05 -0.04 0.00 -0.04 0.93 0.90 2hfvA3 LEU 89 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 2hfvA3 ALA 90 H 0.03 0.15 0.19 -0.55 8.40 8.22 2hfvA3 ALA 90 HA 0.02 -0.02 0.25 -0.75 4.34 3.84 2hfvA3 ALA 90 HB3 0.02 0.07 0.07 -0.04 1.41 1.53 2hfvA3 HIS 91 H 0.11 -0.03 -0.60 -0.55 8.41 7.35 2hfvA3 HIS 91 HA -0.00 0.24 0.57 -0.75 4.63 4.68 2hfvA3 HIS 91 HB2 -0.00 0.10 0.01 -0.04 3.26 3.33 2hfvA3 HIS 91 HB3 -0.00 -0.11 0.02 -0.04 3.20 3.06 2hfvA3 HIS 91 HD2 -0.00 0.03 0.00 -0.04 6.97 6.96 2hfvA3 HIS 91 HE1 -0.00 0.05 -0.06 -0.04 7.75 7.70 2hfvA3 GLU 92 H 0.06 -0.07 -0.08 -0.55 8.60 7.97 2hfvA3 GLU 92 HA -0.06 0.21 0.36 -0.75 4.29 4.05 2hfvA3 GLU 92 HB2 0.01 -0.10 -0.06 -0.04 2.09 1.90 2hfvA3 GLU 92 HB3 0.01 0.48 0.20 -0.04 1.99 2.64 2hfvA3 GLU 92 HG2 0.08 -0.11 0.02 -0.04 2.34 2.29 2hfvA3 GLU 92 HG3 0.04 -0.07 -0.02 -0.04 2.34 2.25 2hfvA3 LEU 93 H -0.05 0.09 -0.96 -0.55 8.37 6.91 2hfvA3 LEU 93 HA -0.02 -0.09 0.23 -0.75 4.35 3.72 2hfvA3 LEU 93 HB2 -0.03 0.18 0.07 -0.04 1.64 1.82 2hfvA3 LEU 93 HB3 -0.02 0.02 -0.04 -0.04 1.64 1.56 2hfvA3 LEU 93 HG -0.00 -0.20 -0.15 -0.04 1.64 1.25 2hfvA3 LEU 93 HD13 -0.00 0.04 0.01 -0.04 0.93 0.94 2hfvA3 LEU 93 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.69 2hfvA3 ARG 94 H -0.03 0.17 0.42 -0.55 8.46 8.48 2hfvA3 ARG 94 HA -0.02 0.16 0.52 -0.75 4.34 4.24 2hfvA3 ARG 94 HB2 -0.02 -0.03 -0.04 -0.04 1.90 1.77 2hfvA3 ARG 94 HB3 -0.03 0.15 0.24 -0.04 1.80 2.12 2hfvA3 ARG 94 HG2 -0.02 -0.05 -0.14 -0.04 1.67 1.42 2hfvA3 ARG 94 HG3 -0.02 0.02 0.06 -0.04 1.67 1.69 2hfvA3 ARG 94 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2hfvA3 ARG 94 HD3 -0.02 0.00 0.00 -0.04 3.22 3.17 2hfvA3 SER 95 H -0.07 0.79 -0.01 -0.55 8.46 8.62 2hfvA3 SER 95 HA -0.04 0.18 0.90 -0.75 4.49 4.77 2hfvA3 SER 95 HB2 -0.05 -0.13 0.10 -0.04 3.95 3.84 2hfvA3 SER 95 HB3 -0.04 0.04 -0.07 -0.04 3.93 3.82 2hfvA3 ASP 96 H -0.05 0.14 0.07 -0.55 8.40 8.01 2hfvA3 ASP 96 HA -0.13 0.25 0.72 -0.75 4.63 4.72 2hfvA3 ASP 96 HB2 0.03 -0.03 0.13 -0.04 2.71 2.81 2hfvA3 ASP 96 HB3 -0.01 0.00 -0.01 -0.04 2.70 2.64 2hfvA3 ASP 97 H -0.12 0.09 -0.61 -0.55 8.40 7.22 2hfvA3 ASP 97 HA -0.01 0.15 0.31 -0.75 4.63 4.33 2hfvA3 ASP 97 HB2 -0.03 -0.03 -0.01 -0.04 2.71 2.59 2hfvA3 ASP 97 HB3 -0.06 0.05 0.02 -0.04 2.70 2.68