============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 6 1.040 9.322 -2.042 34.617 -99.200 -91.000 TRP6 6 1.020 11.645 -2.331 34.380 -99.200 -91.000 TRP 42 1.040 -16.034 -0.708 4.457 -99.200 -91.000 TRP6 42 1.020 -14.480 -1.529 2.875 -99.200 -91.000 PHE 53 1.000 3.240 -0.727 1.899 -99.200 -91.000 TYR 59 0.840 -15.531 0.908 9.277 -99.200 -91.000 HIS 69 0.900 -8.934 9.407 30.042 -99.200 -91.000 PHE 99 1.000 13.299 10.103 28.272 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hviA1 PRO 1 HA 0.02 -0.07 0.17 -0.51 4.44 4.05 1hviA1 PRO 1 HB2 0.01 -0.02 -0.16 -0.04 2.28 2.06 1hviA1 PRO 1 HB3 0.01 -0.01 0.02 -0.04 2.02 2.00 1hviA1 PRO 1 HG2 -0.02 -0.03 -0.08 -0.04 2.03 1.85 1hviA1 PRO 1 HG3 -0.01 -0.02 -0.02 -0.04 2.03 1.94 1hviA1 PRO 1 HD2 -0.07 0.04 0.04 -0.04 3.68 3.64 1hviA1 PRO 1 HD3 0.02 0.01 0.04 -0.04 3.65 3.68 1hviA1 GLN 2 H 0.02 0.14 0.06 -0.55 8.47 8.14 1hviA1 GLN 2 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 1hviA1 GLN 2 HE22 0.05 -0.03 -0.07 -0.04 7.69 7.60 1hviA1 GLN 2 HA 0.01 0.21 0.90 -0.75 4.36 4.73 1hviA1 GLN 2 HB2 0.02 0.03 0.06 -0.04 2.15 2.21 1hviA1 GLN 2 HB3 0.03 -0.04 0.16 -0.04 2.02 2.12 1hviA1 GLN 2 HG2 0.04 -0.05 -0.31 -0.04 2.40 2.03 1hviA1 GLN 2 HG3 0.02 0.06 -0.03 -0.04 2.39 2.39 1hviA1 ILE 3 H 0.00 0.24 0.04 -0.55 8.25 7.99 1hviA1 ILE 3 HA 0.03 0.09 0.94 -0.75 4.18 4.49 1hviA1 ILE 3 HB -0.01 0.01 0.11 -0.04 1.89 1.96 1hviA1 ILE 3 HG12 0.01 0.02 -0.16 -0.04 1.49 1.32 1hviA1 ILE 3 HG13 -0.00 -0.06 -0.34 -0.04 1.21 0.77 1hviA1 ILE 3 HG23 0.01 0.04 -0.04 -0.04 0.93 0.90 1hviA1 ILE 3 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 1hviA1 THR 4 H 0.06 0.14 0.19 -0.55 8.28 8.12 1hviA1 THR 4 HA -0.03 0.23 0.91 -0.75 4.39 4.75 1hviA1 THR 4 HB 0.09 -0.09 0.18 -0.04 4.32 4.45 1hviA1 THR 4 HG23 0.16 0.03 -0.01 -0.04 1.22 1.37 1hviA1 LEU 5 H -0.34 0.15 0.13 -0.55 8.37 7.76 1hviA1 LEU 5 HA -0.09 0.42 0.92 -0.75 4.35 4.85 1hviA1 LEU 5 HB2 -0.33 -0.02 0.07 -0.04 1.64 1.32 1hviA1 LEU 5 HB3 -0.18 0.02 0.12 -0.04 1.64 1.56 1hviA1 LEU 5 HG -0.12 -0.03 -0.27 -0.04 1.64 1.18 1hviA1 LEU 5 HD13 -0.13 -0.01 -0.00 -0.04 0.93 0.76 1hviA1 LEU 5 HD23 -0.06 0.04 -0.09 -0.04 0.89 0.74 1hviA1 TRP 6 H -0.03 0.05 -0.20 -0.55 7.97 7.24 1hviA1 TRP 6 HE1 0.00 0.02 0.03 -0.04 10.20 10.21 1hviA1 TRP 6 HA -0.01 0.10 0.51 -0.75 4.62 4.47 1hviA1 TRP 6 HB2 -0.00 -0.01 0.04 -0.04 3.23 3.21 1hviA1 TRP 6 HB3 -0.01 0.03 0.06 -0.04 3.23 3.27 1hviA1 TRP 6 HD1 -0.00 -0.01 0.03 -0.04 7.22 7.20 1hviA1 TRP 6 HE3 -0.01 0.03 0.04 -0.04 7.59 7.61 1hviA1 TRP 6 HZ2 -0.00 0.01 0.01 -0.04 7.44 7.41 1hviA1 TRP 6 HZ3 -0.01 0.01 0.00 -0.04 7.13 7.09 1hviA1 TRP 6 HH2 -0.01 0.01 0.00 -0.04 7.19 7.15 1hviA1 GLN 7 H 0.15 0.03 -0.22 -0.55 8.47 7.89 1hviA1 GLN 7 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.96 1hviA1 GLN 7 HE22 0.03 0.00 0.00 -0.04 7.69 7.69 1hviA1 GLN 7 HA 0.07 0.24 0.95 -0.75 4.36 4.87 1hviA1 GLN 7 HB2 0.07 0.02 -0.06 -0.04 2.15 2.14 1hviA1 GLN 7 HB3 0.04 0.02 0.04 -0.04 2.02 2.08 1hviA1 GLN 7 HG2 0.06 0.02 -0.01 -0.04 2.40 2.43 1hviA1 GLN 7 HG3 0.13 -0.09 -0.27 -0.04 2.39 2.12 1hviA1 ARG 8 H 0.02 0.07 0.08 -0.55 8.46 8.08 1hviA1 ARG 8 HA -0.01 0.12 0.47 -0.75 4.34 4.17 1hviA1 ARG 8 HB2 0.00 -0.04 0.11 -0.04 1.90 1.93 1hviA1 ARG 8 HB3 -0.00 0.01 -0.04 -0.04 1.80 1.72 1hviA1 ARG 8 HG2 -0.01 0.04 0.03 -0.04 1.67 1.69 1hviA1 ARG 8 HG3 0.00 -0.02 0.08 -0.04 1.67 1.70 1hviA1 ARG 8 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 1hviA1 ARG 8 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1hviA1 PRO 9 HA -0.00 0.16 0.62 -0.51 4.44 4.71 1hviA1 PRO 9 HB2 -0.02 -0.05 0.25 -0.04 2.28 2.42 1hviA1 PRO 9 HB3 -0.02 0.11 0.11 -0.04 2.02 2.18 1hviA1 PRO 9 HG2 -0.02 -0.00 0.19 -0.04 2.03 2.15 1hviA1 PRO 9 HG3 -0.03 0.04 0.14 -0.04 2.03 2.14 1hviA1 PRO 9 HD2 -0.02 0.01 0.19 -0.04 3.68 3.82 1hviA1 PRO 9 HD3 -0.03 0.25 0.22 -0.04 3.65 4.04 1hviA1 LEU 10 H 0.00 0.62 0.06 -0.55 8.37 8.51 1hviA1 LEU 10 HA -0.01 0.26 0.82 -0.75 4.35 4.67 1hviA1 LEU 10 HB2 0.00 0.01 0.10 -0.04 1.64 1.72 1hviA1 LEU 10 HB3 -0.00 -0.01 -0.11 -0.04 1.64 1.48 1hviA1 LEU 10 HG -0.00 -0.09 -0.27 -0.04 1.64 1.23 1hviA1 LEU 10 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 1hviA1 LEU 10 HD23 -0.01 0.00 -0.30 -0.04 0.89 0.54 1hviA1 VAL 11 H -0.01 0.77 0.41 -0.55 8.24 8.86 1hviA1 VAL 11 HA 0.00 0.24 1.00 -0.75 4.13 4.62 1hviA1 VAL 11 HB -0.00 -0.07 0.15 -0.04 2.12 2.15 1hviA1 VAL 11 HG13 -0.01 0.02 -0.23 -0.04 0.97 0.71 1hviA1 VAL 11 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.78 1hviA1 THR 12 H 0.00 0.14 0.20 -0.55 8.28 8.08 1hviA1 THR 12 HA -0.00 0.34 1.18 -0.75 4.39 5.16 1hviA1 THR 12 HB 0.01 -0.08 0.17 -0.04 4.32 4.38 1hviA1 THR 12 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 1hviA1 ILE 13 H -0.00 0.86 0.42 -0.55 8.25 8.97 1hviA1 ILE 13 HA 0.01 0.30 1.18 -0.75 4.18 4.91 1hviA1 ILE 13 HB -0.00 0.02 -0.06 -0.04 1.89 1.80 1hviA1 ILE 13 HG12 -0.01 0.05 -0.21 -0.04 1.49 1.28 1hviA1 ILE 13 HG13 -0.01 -0.04 -0.26 -0.04 1.21 0.86 1hviA1 ILE 13 HG23 -0.00 -0.02 -0.28 -0.04 0.93 0.59 1hviA1 ILE 13 HD13 -0.01 -0.01 -0.25 -0.04 0.88 0.57 1hviA1 LYS 14 H 0.00 0.63 0.34 -0.55 8.42 8.84 1hviA1 LYS 14 HA -0.01 0.46 1.14 -0.75 4.32 5.15 1hviA1 LYS 14 HB2 0.00 0.00 -0.03 -0.04 1.87 1.80 1hviA1 LYS 14 HB3 0.00 -0.07 0.11 -0.04 1.79 1.79 1hviA1 LYS 14 HG2 -0.01 -0.11 -0.36 -0.04 1.46 0.94 1hviA1 LYS 14 HG3 -0.01 0.12 -0.32 -0.04 1.46 1.22 1hviA1 LYS 14 HD2 -0.00 -0.03 -0.12 -0.04 1.69 1.50 1hviA1 LYS 14 HD3 -0.00 -0.02 -0.14 -0.04 1.68 1.48 1hviA1 LYS 14 HE2 -0.00 0.04 -0.13 -0.04 2.99 2.85 1hviA1 LYS 14 HE3 0.00 -0.03 -0.09 -0.04 2.99 2.83 1hviA1 ILE 15 H -0.02 0.84 0.23 -0.55 8.25 8.76 1hviA1 ILE 15 HA -0.02 0.21 0.92 -0.75 4.18 4.54 1hviA1 ILE 15 HB -0.02 -0.01 -0.26 -0.04 1.89 1.56 1hviA1 ILE 15 HG12 -0.07 0.01 -0.18 -0.04 1.49 1.21 1hviA1 ILE 15 HG13 -0.04 0.10 0.10 -0.04 1.21 1.33 1hviA1 ILE 15 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.72 1hviA1 ILE 15 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.63 1hviA1 GLY 16 H -0.03 0.28 0.18 -0.55 8.43 8.31 1hviA1 GLY 16 HA2 -0.03 0.06 0.39 -0.51 4.01 3.92 1hviA1 GLY 16 HA3 -0.05 0.13 0.42 -0.51 4.01 4.01 1hviA1 GLY 17 H -0.02 0.04 -0.45 -0.55 8.43 7.45 1hviA1 GLY 17 HA2 -0.01 -0.03 0.23 -0.51 4.01 3.70 1hviA1 GLY 17 HA3 -0.01 0.14 0.70 -0.51 4.01 4.33 1hviA1 GLN 18 H -0.02 0.55 -0.32 -0.55 8.47 8.14 1hviA1 GLN 18 HE21 -0.01 -0.04 0.08 -0.04 6.97 6.96 1hviA1 GLN 18 HE22 -0.01 0.12 -0.00 -0.04 7.69 7.75 1hviA1 GLN 18 HA -0.01 0.16 1.04 -0.75 4.36 4.80 1hviA1 GLN 18 HB2 -0.03 0.15 0.09 -0.04 2.15 2.32 1hviA1 GLN 18 HB3 -0.02 0.02 -0.06 -0.04 2.02 1.91 1hviA1 GLN 18 HG2 -0.02 0.04 -0.14 -0.04 2.40 2.23 1hviA1 GLN 18 HG3 -0.02 -0.01 -0.02 -0.04 2.39 2.29 1hviA1 LEU 19 H -0.01 0.15 0.17 -0.55 8.37 8.14 1hviA1 LEU 19 HA -0.01 0.31 1.11 -0.75 4.35 5.00 1hviA1 LEU 19 HB2 -0.01 -0.02 0.17 -0.04 1.64 1.74 1hviA1 LEU 19 HB3 -0.00 -0.01 0.04 -0.04 1.64 1.62 1hviA1 LEU 19 HG -0.00 0.03 0.01 -0.04 1.64 1.63 1hviA1 LEU 19 HD13 -0.00 0.02 -0.10 -0.04 0.93 0.80 1hviA1 LEU 19 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1hviA1 LYS 20 H -0.01 0.70 0.38 -0.55 8.42 8.93 1hviA1 LYS 20 HA -0.01 0.23 0.91 -0.75 4.32 4.69 1hviA1 LYS 20 HB2 -0.02 -0.04 -0.09 -0.04 1.87 1.68 1hviA1 LYS 20 HB3 -0.01 0.03 0.08 -0.04 1.79 1.84 1hviA1 LYS 20 HG2 -0.02 0.05 -0.00 -0.04 1.46 1.45 1hviA1 LYS 20 HG3 -0.02 -0.04 -0.63 -0.04 1.46 0.73 1hviA1 LYS 20 HD2 -0.03 -0.03 -0.15 -0.04 1.69 1.44 1hviA1 LYS 20 HD3 -0.03 -0.04 -0.06 -0.04 1.68 1.52 1hviA1 LYS 20 HE2 -0.03 0.00 -0.13 -0.04 2.99 2.79 1hviA1 LYS 20 HE3 -0.04 0.02 -0.12 -0.04 2.99 2.81 1hviA1 GLU 21 H -0.01 0.15 0.20 -0.55 8.60 8.39 1hviA1 GLU 21 HA -0.00 0.36 1.37 -0.75 4.29 5.26 1hviA1 GLU 21 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 1hviA1 GLU 21 HB3 -0.00 0.02 -0.08 -0.04 1.99 1.89 1hviA1 GLU 21 HG2 -0.00 0.04 -0.15 -0.04 2.34 2.19 1hviA1 GLU 21 HG3 -0.00 -0.03 -0.07 -0.04 2.34 2.20 1hviA1 ALA 22 H -0.01 0.86 0.36 -0.55 8.40 9.06 1hviA1 ALA 22 HA -0.01 0.24 0.94 -0.75 4.34 4.75 1hviA1 ALA 22 HB3 -0.01 -0.02 -0.30 -0.04 1.41 1.04 1hviA1 LEU 23 H -0.01 0.84 0.31 -0.55 8.37 8.96 1hviA1 LEU 23 HA -0.01 0.20 0.70 -0.75 4.35 4.48 1hviA1 LEU 23 HB2 -0.01 -0.00 -0.00 -0.04 1.64 1.58 1hviA1 LEU 23 HB3 -0.01 -0.03 0.15 -0.04 1.64 1.71 1hviA1 LEU 23 HG -0.02 0.06 -0.39 -0.04 1.64 1.25 1hviA1 LEU 23 HD13 -0.01 0.00 -0.15 -0.04 0.93 0.73 1hviA1 LEU 23 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 1hviA1 LEU 24 H -0.01 0.76 0.31 -0.55 8.37 8.88 1hviA1 LEU 24 HA -0.02 0.08 0.85 -0.75 4.35 4.51 1hviA1 LEU 24 HB2 -0.02 0.01 0.24 -0.04 1.64 1.83 1hviA1 LEU 24 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.59 1hviA1 LEU 24 HG -0.02 0.15 0.08 -0.04 1.64 1.81 1hviA1 LEU 24 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.82 1hviA1 LEU 24 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 1hviA1 ASP 25 H -0.02 0.68 0.28 -0.55 8.40 8.80 1hviA1 ASP 25 HA -0.02 0.16 0.95 -0.75 4.63 4.96 1hviA1 ASP 25 HB2 -0.02 0.06 -0.26 -0.04 2.71 2.45 1hviA1 ASP 25 HB3 -0.01 0.06 0.06 -0.04 2.70 2.76 1hviA1 THR 26 H -0.02 0.30 0.10 -0.55 8.28 8.11 1hviA1 THR 26 HA -0.01 0.12 0.41 -0.75 4.39 4.15 1hviA1 THR 26 HB -0.01 0.02 0.08 -0.04 4.32 4.37 1hviA1 THR 26 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1hviA1 GLY 27 H -0.02 0.05 -0.41 -0.55 8.43 7.50 1hviA1 GLY 27 HA2 -0.02 0.17 0.64 -0.51 4.01 4.29 1hviA1 GLY 27 HA3 -0.02 -0.00 0.28 -0.51 4.01 3.76 1hviA1 ALA 28 H -0.01 0.41 -0.42 -0.55 8.40 7.83 1hviA1 ALA 28 HA -0.01 0.20 1.08 -0.75 4.34 4.85 1hviA1 ALA 28 HB3 -0.01 0.03 0.03 -0.04 1.41 1.41 1hviA1 ASP 29 H -0.01 0.22 0.13 -0.55 8.40 8.20 1hviA1 ASP 29 HA 0.00 0.14 0.69 -0.75 4.63 4.71 1hviA1 ASP 29 HB2 0.01 -0.01 0.11 -0.04 2.71 2.78 1hviA1 ASP 29 HB3 0.01 0.01 0.02 -0.04 2.70 2.69 1hviA1 ASP 30 H 0.00 0.10 -0.06 -0.55 8.40 7.90 1hviA1 ASP 30 HA 0.01 0.20 0.97 -0.75 4.63 5.05 1hviA1 ASP 30 HB2 0.01 0.02 -0.10 -0.04 2.71 2.61 1hviA1 ASP 30 HB3 0.02 0.05 0.00 -0.04 2.70 2.74 1hviA1 THR 31 H 0.02 0.23 0.16 -0.55 8.28 8.13 1hviA1 THR 31 HA 0.00 0.18 0.90 -0.75 4.39 4.72 1hviA1 THR 31 HB 0.02 0.15 0.28 -0.04 4.32 4.72 1hviA1 THR 31 HG23 0.00 0.06 -0.05 -0.04 1.22 1.19 1hviA1 VAL 32 H -0.00 0.40 0.26 -0.55 8.24 8.35 1hviA1 VAL 32 HA 0.00 0.27 1.00 -0.75 4.13 4.65 1hviA1 VAL 32 HB -0.01 -0.01 0.12 -0.04 2.12 2.18 1hviA1 VAL 32 HG13 -0.00 0.01 -0.24 -0.04 0.97 0.69 1hviA1 VAL 32 HG23 0.00 0.01 -0.28 -0.04 0.95 0.65 1hviA1 LEU 33 H -0.01 0.92 0.35 -0.55 8.37 9.09 1hviA1 LEU 33 HA -0.02 0.07 1.12 -0.75 4.35 4.77 1hviA1 LEU 33 HB2 -0.04 0.06 0.03 -0.04 1.64 1.65 1hviA1 LEU 33 HB3 -0.04 0.01 0.05 -0.04 1.64 1.62 1hviA1 LEU 33 HG -0.02 -0.05 -0.25 -0.04 1.64 1.28 1hviA1 LEU 33 HD13 -0.04 0.01 -0.15 -0.04 0.93 0.70 1hviA1 LEU 33 HD23 -0.02 0.01 -0.21 -0.04 0.89 0.64 1hviA1 GLU 34 H -0.03 0.06 0.10 -0.55 8.60 8.19 1hviA1 GLU 34 HA -0.03 0.23 0.74 -0.75 4.29 4.47 1hviA1 GLU 34 HB2 -0.02 0.03 0.10 -0.04 2.09 2.15 1hviA1 GLU 34 HB3 -0.02 -0.00 0.08 -0.04 1.99 2.01 1hviA1 GLU 34 HG2 -0.03 -0.09 -0.07 -0.04 2.34 2.11 1hviA1 GLU 34 HG3 -0.03 0.14 -0.21 -0.04 2.34 2.20 1hviA1 GLU 35 H -0.04 0.15 0.12 -0.55 8.60 8.29 1hviA1 GLU 35 HA -0.07 -0.02 0.42 -0.75 4.29 3.87 1hviA1 GLU 35 HB2 -0.04 -0.01 0.09 -0.04 2.09 2.09 1hviA1 GLU 35 HB3 -0.05 0.03 -0.06 -0.04 1.99 1.87 1hviA1 GLU 35 HG2 -0.04 0.00 -0.12 -0.04 2.34 2.14 1hviA1 GLU 35 HG3 -0.03 0.01 -0.03 -0.04 2.34 2.24 1hviA1 MET 36 H -0.08 0.19 0.23 -0.55 8.47 8.27 1hviA1 MET 36 HA -0.05 0.07 0.38 -0.75 4.52 4.17 1hviA1 MET 36 HB2 -0.06 -0.02 0.03 -0.04 2.15 2.06 1hviA1 MET 36 HB3 -0.06 0.11 -0.21 -0.04 2.03 1.83 1hviA1 MET 36 HG2 -0.10 0.04 -0.10 -0.04 2.63 2.43 1hviA1 MET 36 HG3 -0.14 -0.03 -0.44 -0.04 2.56 1.91 1hviA1 MET 36 HE3 -0.07 0.02 -0.16 -0.04 2.10 1.85 1hviA1 SER 37 H -0.05 0.16 0.08 -0.55 8.46 8.11 1hviA1 SER 37 HA -0.03 0.19 1.09 -0.75 4.49 4.98 1hviA1 SER 37 HB2 0.02 0.04 -0.07 -0.04 3.95 3.90 1hviA1 SER 37 HB3 0.01 0.00 0.04 -0.04 3.93 3.95 1hviA1 LEU 38 H -0.10 0.23 0.12 -0.55 8.37 8.08 1hviA1 LEU 38 HA -0.14 0.21 0.92 -0.75 4.35 4.58 1hviA1 LEU 38 HB2 -1.28 -0.01 -0.02 -0.04 1.64 0.29 1hviA1 LEU 38 HB3 -0.47 0.10 -0.02 -0.04 1.64 1.21 1hviA1 LEU 38 HG -0.34 -0.04 -0.37 -0.04 1.64 0.85 1hviA1 LEU 38 HD13 -0.50 -0.01 -0.12 -0.04 0.93 0.26 1hviA1 LEU 38 HD23 -0.16 0.02 -0.07 -0.04 0.89 0.64 1hviA1 PRO 39 HA 0.12 0.06 0.77 -0.51 4.44 4.88 1hviA1 PRO 39 HB2 0.05 0.02 0.05 -0.04 2.28 2.36 1hviA1 PRO 39 HB3 0.04 0.03 0.09 -0.04 2.02 2.13 1hviA1 PRO 39 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 1hviA1 PRO 39 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 1hviA1 PRO 39 HD2 -0.07 0.05 0.25 -0.04 3.68 3.87 1hviA1 PRO 39 HD3 -0.03 0.19 0.16 -0.04 3.65 3.94 1hviA1 GLY 40 H 0.16 0.11 0.15 -0.55 8.43 8.31 1hviA1 GLY 40 HA2 0.13 -0.06 0.38 -0.51 4.01 3.95 1hviA1 GLY 40 HA3 0.28 0.31 0.94 -0.51 4.01 5.03 1hviA1 ARG 41 H 0.09 0.11 0.18 -0.55 8.46 8.29 1hviA1 ARG 41 HA -0.02 0.16 0.95 -0.75 4.34 4.68 1hviA1 ARG 41 HB2 -0.03 -0.02 0.10 -0.04 1.90 1.90 1hviA1 ARG 41 HB3 -0.13 0.05 0.10 -0.04 1.80 1.77 1hviA1 ARG 41 HG2 -0.06 0.02 0.05 -0.04 1.67 1.64 1hviA1 ARG 41 HG3 -0.03 0.02 0.02 -0.04 1.67 1.64 1hviA1 ARG 41 HD2 0.02 -0.01 0.10 -0.04 3.22 3.29 1hviA1 ARG 41 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 1hviA1 TRP 42 H -0.51 0.15 0.19 -0.55 7.97 7.26 1hviA1 TRP 42 HE1 -0.00 -0.00 -0.00 -0.04 10.20 10.16 1hviA1 TRP 42 HA -0.32 0.29 0.85 -0.75 4.62 4.68 1hviA1 TRP 42 HB2 -0.60 -0.05 -0.12 -0.04 3.23 2.42 1hviA1 TRP 42 HB3 -1.49 0.06 -0.33 -0.04 3.23 1.43 1hviA1 TRP 42 HD1 -0.14 0.14 -0.08 -0.04 7.22 7.09 1hviA1 TRP 42 HE3 -0.12 0.03 -0.64 -0.04 7.59 6.82 1hviA1 TRP 42 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.36 1hviA1 TRP 42 HZ3 -0.04 -0.02 -0.13 -0.04 7.13 6.90 1hviA1 TRP 42 HH2 -0.02 -0.01 -0.04 -0.04 7.19 7.09 1hviA1 LYS 43 H 0.15 0.51 0.32 -0.55 8.42 8.84 1hviA1 LYS 43 HA -0.18 0.28 1.21 -0.75 4.32 4.88 1hviA1 LYS 43 HB2 0.05 -0.06 0.05 -0.04 1.87 1.87 1hviA1 LYS 43 HB3 0.00 0.09 0.07 -0.04 1.79 1.91 1hviA1 LYS 43 HG2 -0.06 0.01 -0.02 -0.04 1.46 1.35 1hviA1 LYS 43 HG3 -0.09 -0.02 -0.37 -0.04 1.46 0.94 1hviA1 LYS 43 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 1hviA1 LYS 43 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1hviA1 LYS 43 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.85 1hviA1 LYS 43 HE3 -0.02 0.02 -0.10 -0.04 2.99 2.85 1hviA1 PRO 44 HA 0.36 0.18 0.72 -0.51 4.44 5.20 1hviA1 PRO 44 HB2 0.10 -0.01 0.05 -0.04 2.28 2.38 1hviA1 PRO 44 HB3 0.21 0.03 0.10 -0.04 2.02 2.33 1hviA1 PRO 44 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 1hviA1 PRO 44 HG3 0.16 0.04 0.09 -0.04 2.03 2.29 1hviA1 PRO 44 HD2 -0.03 0.08 0.26 -0.04 3.68 3.95 1hviA1 PRO 44 HD3 -0.26 0.20 0.28 -0.04 3.65 3.82 1hviA1 LYS 45 H 0.12 0.76 0.48 -0.55 8.42 9.22 1hviA1 LYS 45 HA 0.06 0.14 0.69 -0.75 4.32 4.46 1hviA1 LYS 45 HB2 0.08 0.03 -0.20 -0.04 1.87 1.74 1hviA1 LYS 45 HB3 0.07 -0.06 -0.14 -0.04 1.79 1.62 1hviA1 LYS 45 HG2 0.06 -0.03 0.14 -0.04 1.46 1.58 1hviA1 LYS 45 HG3 0.05 0.04 0.09 -0.04 1.46 1.60 1hviA1 LYS 45 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.65 1hviA1 LYS 45 HD3 0.06 -0.03 -0.10 -0.04 1.68 1.56 1hviA1 LYS 45 HE2 0.05 -0.07 -0.11 -0.04 2.99 2.82 1hviA1 LYS 45 HE3 0.06 0.00 -0.25 -0.04 2.99 2.76 1hviA1 MET 46 H 0.05 0.18 0.17 -0.55 8.47 8.33 1hviA1 MET 46 HA 0.09 0.35 1.24 -0.75 4.52 5.45 1hviA1 MET 46 HB2 0.05 -0.04 0.03 -0.04 2.15 2.15 1hviA1 MET 46 HB3 0.16 0.02 -0.04 -0.04 2.03 2.13 1hviA1 MET 46 HG2 0.01 -0.06 -0.15 -0.04 2.63 2.38 1hviA1 MET 46 HG3 -0.09 -0.01 -0.06 -0.04 2.56 2.37 1hviA1 MET 46 HE3 -0.02 -0.01 -0.16 -0.04 2.10 1.86 1hviA1 ILE 47 H 0.15 0.60 0.27 -0.55 8.25 8.72 1hviA1 ILE 47 HA 0.17 0.18 0.67 -0.75 4.18 4.45 1hviA1 ILE 47 HB 0.02 0.07 -0.01 -0.04 1.89 1.93 1hviA1 ILE 47 HG12 0.04 -0.01 -0.20 -0.04 1.49 1.28 1hviA1 ILE 47 HG13 0.06 -0.00 -0.12 -0.04 1.21 1.11 1hviA1 ILE 47 HG23 0.05 -0.00 -0.04 -0.04 0.93 0.90 1hviA1 ILE 47 HD13 0.01 -0.00 -0.23 -0.04 0.88 0.61 1hviA1 GLY 48 H -0.02 0.15 0.16 -0.55 8.43 8.18 1hviA1 GLY 48 HA2 -0.42 0.33 1.13 -0.51 4.01 4.54 1hviA1 GLY 48 HA3 -0.83 -0.01 0.24 -0.51 4.01 2.90 1hviA1 GLY 49 H -0.33 0.76 0.25 -0.55 8.43 8.57 1hviA1 GLY 49 HA2 -0.13 0.06 0.27 -0.51 4.01 3.70 1hviA1 GLY 49 HA3 -0.11 0.04 0.51 -0.51 4.01 3.94 1hviA1 ILE 50 H -0.07 0.14 0.15 -0.55 8.25 7.92 1hviA1 ILE 50 HA -0.07 0.00 0.60 -0.75 4.18 3.97 1hviA1 ILE 50 HB -0.05 0.01 0.17 -0.04 1.89 1.98 1hviA1 ILE 50 HG12 -0.05 -0.04 0.10 -0.04 1.49 1.46 1hviA1 ILE 50 HG13 -0.04 0.03 0.06 -0.04 1.21 1.23 1hviA1 ILE 50 HG23 -0.03 0.01 -0.07 -0.04 0.93 0.79 1hviA1 ILE 50 HD13 -0.03 0.01 0.03 -0.04 0.88 0.85 1hviA1 GLY 51 H -0.05 0.13 0.21 -0.55 8.43 8.17 1hviA1 GLY 51 HA2 -0.03 -0.01 0.39 -0.51 4.01 3.85 1hviA1 GLY 51 HA3 -0.04 0.21 0.61 -0.51 4.01 4.28 1hviA1 GLY 52 H -0.13 0.39 -0.48 -0.55 8.43 7.66 1hviA1 GLY 52 HA2 -0.15 -0.01 0.27 -0.51 4.01 3.61 1hviA1 GLY 52 HA3 -0.02 0.20 0.97 -0.51 4.01 4.65 1hviA1 PHE 53 H 0.14 0.17 0.16 -0.55 8.34 8.27 1hviA1 PHE 53 HA 0.00 0.23 0.94 -0.75 4.62 5.04 1hviA1 PHE 53 HB2 0.00 -0.02 0.04 -0.04 3.15 3.14 1hviA1 PHE 53 HB3 0.01 0.04 -0.12 -0.04 3.06 2.94 1hviA1 PHE 53 HD2 0.00 -0.00 -0.22 -0.04 7.28 7.02 1hviA1 PHE 53 HE2 0.00 0.01 -0.10 -0.04 7.38 7.24 1hviA1 PHE 53 HZ 0.00 0.01 -0.07 -0.04 7.32 7.22 1hviA1 ILE 54 H 0.11 0.74 0.36 -0.55 8.25 8.92 1hviA1 ILE 54 HA 0.08 0.21 0.84 -0.75 4.18 4.55 1hviA1 ILE 54 HB 0.02 0.03 0.05 -0.04 1.89 1.95 1hviA1 ILE 54 HG12 0.01 0.03 -0.11 -0.04 1.49 1.38 1hviA1 ILE 54 HG13 0.03 -0.09 -0.22 -0.04 1.21 0.89 1hviA1 ILE 54 HG23 0.01 0.02 -0.21 -0.04 0.93 0.71 1hviA1 ILE 54 HD13 -0.00 0.01 -0.33 -0.04 0.88 0.52 1hviA1 LYS 55 H 0.04 0.16 0.16 -0.55 8.42 8.23 1hviA1 LYS 55 HA 0.06 0.26 1.21 -0.75 4.32 5.09 1hviA1 LYS 55 HB2 0.02 -0.03 0.16 -0.04 1.87 1.99 1hviA1 LYS 55 HB3 0.04 0.05 0.07 -0.04 1.79 1.91 1hviA1 LYS 55 HG2 0.04 0.03 -0.03 -0.04 1.46 1.46 1hviA1 LYS 55 HG3 0.05 -0.07 -0.04 -0.04 1.46 1.36 1hviA1 LYS 55 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.66 1hviA1 LYS 55 HD3 0.03 -0.01 0.02 -0.04 1.68 1.69 1hviA1 LYS 55 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 1hviA1 LYS 55 HE3 0.05 0.00 -0.03 -0.04 2.99 2.97 1hviA1 VAL 56 H 0.04 0.75 0.39 -0.55 8.24 8.87 1hviA1 VAL 56 HA -0.04 0.27 0.99 -0.75 4.13 4.59 1hviA1 VAL 56 HB 0.00 0.01 -0.16 -0.04 2.12 1.93 1hviA1 VAL 56 HG13 0.01 -0.02 -0.48 -0.04 0.97 0.44 1hviA1 VAL 56 HG23 0.05 -0.01 -0.27 -0.04 0.95 0.67 1hviA1 ARG 57 H -0.13 0.87 0.39 -0.55 8.46 9.04 1hviA1 ARG 57 HA -0.04 0.17 1.01 -0.75 4.34 4.73 1hviA1 ARG 57 HB2 -0.31 -0.04 0.19 -0.04 1.90 1.70 1hviA1 ARG 57 HB3 -0.92 0.01 -0.05 -0.04 1.80 0.80 1hviA1 ARG 57 HG2 -1.96 -0.00 -0.07 -0.04 1.67 -0.40 1hviA1 ARG 57 HG3 -0.64 0.03 0.02 -0.04 1.67 1.05 1hviA1 ARG 57 HD2 -1.17 0.01 -0.02 -0.04 3.22 2.00 1hviA1 ARG 57 HD3 -2.22 -0.01 -0.04 -0.04 3.22 0.91 1hviA1 GLN 58 H 0.19 0.82 0.29 -0.55 8.47 9.23 1hviA1 GLN 58 HE21 0.04 0.01 -0.07 -0.04 6.97 6.90 1hviA1 GLN 58 HE22 0.04 -0.04 -0.13 -0.04 7.69 7.53 1hviA1 GLN 58 HA 0.11 0.19 1.08 -0.75 4.36 4.98 1hviA1 GLN 58 HB2 0.08 -0.02 -0.03 -0.04 2.15 2.14 1hviA1 GLN 58 HB3 0.09 0.01 0.18 -0.04 2.02 2.27 1hviA1 GLN 58 HG2 0.07 -0.05 -0.47 -0.04 2.40 1.91 1hviA1 GLN 58 HG3 0.08 0.01 -0.16 -0.04 2.39 2.27 1hviA1 TYR 59 H 0.27 0.71 0.36 -0.55 8.29 9.08 1hviA1 TYR 59 HA 0.12 0.21 1.05 -0.75 4.56 5.18 1hviA1 TYR 59 HB2 0.04 0.02 0.21 -0.04 3.06 3.28 1hviA1 TYR 59 HB3 0.06 0.06 -0.01 -0.04 2.98 3.04 1hviA1 TYR 59 HD2 0.04 0.08 -0.13 -0.04 7.15 7.10 1hviA1 TYR 59 HE2 -0.05 0.06 -0.26 -0.04 6.85 6.57 1hviA1 ASP 60 H 0.13 0.24 0.15 -0.55 8.40 8.37 1hviA1 ASP 60 HA 0.09 0.12 1.04 -0.75 4.63 5.13 1hviA1 ASP 60 HB2 0.06 0.05 0.01 -0.04 2.71 2.79 1hviA1 ASP 60 HB3 0.05 -0.05 0.04 -0.04 2.70 2.70 1hviA1 GLN 61 H 0.05 0.05 -0.09 -0.55 8.47 7.94 1hviA1 GLN 61 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1hviA1 GLN 61 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.61 1hviA1 GLN 61 HA 0.04 -0.00 0.14 -0.75 4.36 3.78 1hviA1 GLN 61 HB2 0.04 -0.06 -0.27 -0.04 2.15 1.83 1hviA1 GLN 61 HB3 0.04 0.04 0.14 -0.04 2.02 2.21 1hviA1 GLN 61 HG2 0.03 0.02 -0.04 -0.04 2.40 2.37 1hviA1 GLN 61 HG3 0.03 -0.02 -0.02 -0.04 2.39 2.34 1hviA1 ILE 62 H 0.05 0.47 -0.22 -0.55 8.25 8.01 1hviA1 ILE 62 HA 0.03 0.09 0.76 -0.75 4.18 4.30 1hviA1 ILE 62 HB 0.03 0.08 0.06 -0.04 1.89 2.02 1hviA1 ILE 62 HG12 0.11 0.03 -0.34 -0.04 1.49 1.25 1hviA1 ILE 62 HG13 0.02 -0.04 -0.07 -0.04 1.21 1.08 1hviA1 ILE 62 HG23 -0.03 -0.02 -0.23 -0.04 0.93 0.61 1hviA1 ILE 62 HD13 0.03 0.01 -0.04 -0.04 0.88 0.84 1hviA1 LEU 63 H 0.01 0.16 0.22 -0.55 8.37 8.21 1hviA1 LEU 63 HA 0.01 0.21 0.91 -0.75 4.35 4.73 1hviA1 LEU 63 HB2 0.01 0.02 0.17 -0.04 1.64 1.80 1hviA1 LEU 63 HB3 0.00 -0.07 0.14 -0.04 1.64 1.68 1hviA1 LEU 63 HG 0.01 0.04 0.01 -0.04 1.64 1.66 1hviA1 LEU 63 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1hviA1 LEU 63 HD23 0.01 0.01 -0.17 -0.04 0.89 0.70 1hviA1 ILE 64 H 0.01 0.81 0.46 -0.55 8.25 8.98 1hviA1 ILE 64 HA -0.00 0.27 0.95 -0.75 4.18 4.64 1hviA1 ILE 64 HB -0.00 0.01 -0.20 -0.04 1.89 1.66 1hviA1 ILE 64 HG12 0.01 -0.04 -0.33 -0.04 1.49 1.09 1hviA1 ILE 64 HG13 -0.00 0.03 -0.10 -0.04 1.21 1.09 1hviA1 ILE 64 HG23 0.01 0.01 -0.05 -0.04 0.93 0.87 1hviA1 ILE 64 HD13 -0.01 -0.02 -0.19 -0.04 0.88 0.62 1hviA1 GLU 65 H 0.01 0.64 0.28 -0.55 8.60 8.98 1hviA1 GLU 65 HA 0.03 0.41 1.07 -0.75 4.29 5.05 1hviA1 GLU 65 HB2 0.01 0.01 -0.17 -0.04 2.09 1.90 1hviA1 GLU 65 HB3 0.01 -0.08 0.15 -0.04 1.99 2.03 1hviA1 GLU 65 HG2 0.03 -0.15 -0.31 -0.04 2.34 1.87 1hviA1 GLU 65 HG3 0.02 0.06 -0.46 -0.04 2.34 1.92 1hviA1 ILE 66 H 0.06 0.93 0.19 -0.55 8.25 8.89 1hviA1 ILE 66 HA 0.02 0.17 1.00 -0.75 4.18 4.62 1hviA1 ILE 66 HB 0.01 0.09 0.10 -0.04 1.89 2.05 1hviA1 ILE 66 HG12 -0.00 -0.02 -0.20 -0.04 1.49 1.23 1hviA1 ILE 66 HG13 0.01 -0.09 -0.52 -0.04 1.21 0.57 1hviA1 ILE 66 HG23 -0.02 0.00 -0.17 -0.04 0.93 0.70 1hviA1 ILE 66 HD13 0.01 0.02 -0.19 -0.04 0.88 0.68 1hviA1 CYS 67 H 0.02 0.47 0.24 -0.55 8.50 8.68 1hviA1 CYS 67 HA 0.04 0.02 0.39 -0.75 4.58 4.28 1hviA1 CYS 67 HB2 -0.00 0.14 -0.03 -0.04 2.97 3.04 1hviA1 CYS 67 HB3 0.06 0.02 0.24 -0.04 2.97 3.26 1hviA1 GLY 68 H 0.06 0.08 -0.30 -0.55 8.43 7.73 1hviA1 GLY 68 HA2 0.03 -0.04 0.18 -0.51 4.01 3.67 1hviA1 GLY 68 HA3 0.04 0.09 0.38 -0.51 4.01 4.02 1hviA1 HIS 69 H 0.22 0.44 -0.66 -0.55 8.41 7.87 1hviA1 HIS 69 HA 0.00 0.19 1.12 -0.75 4.63 5.19 1hviA1 HIS 69 HB2 0.00 0.06 0.16 -0.04 3.26 3.44 1hviA1 HIS 69 HB3 0.00 0.03 -0.00 -0.04 3.20 3.18 1hviA1 HIS 69 HD2 0.00 0.01 0.05 -0.04 6.97 6.99 1hviA1 HIS 69 HE1 0.00 -0.05 0.01 -0.04 7.75 7.68 1hviA1 LYS 70 H 0.01 0.16 0.10 -0.55 8.42 8.14 1hviA1 LYS 70 HA 0.03 0.19 0.88 -0.75 4.32 4.68 1hviA1 LYS 70 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 1hviA1 LYS 70 HB3 0.01 0.01 -0.07 -0.04 1.79 1.70 1hviA1 LYS 70 HG2 0.01 0.01 -0.08 -0.04 1.46 1.36 1hviA1 LYS 70 HG3 -0.00 -0.02 -0.08 -0.04 1.46 1.31 1hviA1 LYS 70 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1hviA1 LYS 70 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 1hviA1 LYS 70 HE2 -0.00 -0.02 -0.09 -0.04 2.99 2.84 1hviA1 LYS 70 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 1hviA1 ALA 71 H 0.03 0.83 0.46 -0.55 8.40 9.17 1hviA1 ALA 71 HA 0.03 0.18 0.73 -0.75 4.34 4.52 1hviA1 ALA 71 HB3 0.02 -0.00 -0.01 -0.04 1.41 1.39 1hviA1 ILE 72 H 0.02 0.21 0.08 -0.55 8.25 8.02 1hviA1 ILE 72 HA 0.02 0.37 0.92 -0.75 4.18 4.73 1hviA1 ILE 72 HB 0.02 -0.02 0.10 -0.04 1.89 1.95 1hviA1 ILE 72 HG12 0.01 0.02 -0.12 -0.04 1.49 1.36 1hviA1 ILE 72 HG13 0.02 -0.07 -0.41 -0.04 1.21 0.70 1hviA1 ILE 72 HG23 0.02 -0.01 -0.32 -0.04 0.93 0.57 1hviA1 ILE 72 HD13 0.01 0.00 -0.07 -0.04 0.88 0.79 1hviA1 GLY 73 H 0.02 0.74 0.12 -0.55 8.43 8.77 1hviA1 GLY 73 HA2 0.03 0.10 0.70 -0.51 4.01 4.33 1hviA1 GLY 73 HA3 0.03 0.06 0.20 -0.51 4.01 3.79 1hviA1 THR 74 H 0.03 0.15 0.17 -0.55 8.28 8.09 1hviA1 THR 74 HA 0.07 0.22 0.87 -0.75 4.39 4.79 1hviA1 THR 74 HB 0.04 -0.06 0.14 -0.04 4.32 4.40 1hviA1 THR 74 HG23 0.06 0.01 -0.26 -0.04 1.22 0.99 1hviA1 VAL 75 H 0.11 0.88 0.44 -0.55 8.24 9.11 1hviA1 VAL 75 HA 0.04 0.13 0.99 -0.75 4.13 4.53 1hviA1 VAL 75 HB 0.05 0.02 0.11 -0.04 2.12 2.26 1hviA1 VAL 75 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 1hviA1 VAL 75 HG23 0.01 0.00 -0.28 -0.04 0.95 0.64 1hviA1 LEU 76 H 0.04 0.72 0.34 -0.55 8.37 8.92 1hviA1 LEU 76 HA 0.09 0.30 1.14 -0.75 4.35 5.13 1hviA1 LEU 76 HB2 0.03 -0.03 0.12 -0.04 1.64 1.71 1hviA1 LEU 76 HB3 0.04 -0.01 -0.08 -0.04 1.64 1.54 1hviA1 LEU 76 HG 0.04 0.01 -0.06 -0.04 1.64 1.59 1hviA1 LEU 76 HD13 0.03 -0.02 -0.18 -0.04 0.93 0.72 1hviA1 LEU 76 HD23 0.06 0.00 -0.19 -0.04 0.89 0.72 1hviA1 VAL 77 H 0.06 0.74 0.34 -0.55 8.24 8.83 1hviA1 VAL 77 HA -0.02 0.30 1.04 -0.75 4.13 4.69 1hviA1 VAL 77 HB 0.01 -0.02 0.16 -0.04 2.12 2.23 1hviA1 VAL 77 HG13 -0.08 0.11 -0.15 -0.04 0.97 0.81 1hviA1 VAL 77 HG23 -0.08 0.01 -0.19 -0.04 0.95 0.66 1hviA1 GLY 78 H -0.04 0.76 0.23 -0.55 8.43 8.83 1hviA1 GLY 78 HA2 -0.07 0.05 0.47 -0.51 4.01 3.96 1hviA1 GLY 78 HA3 -0.04 0.12 0.37 -0.51 4.01 3.96 1hviA1 PRO 79 HA -0.02 0.09 0.41 -0.51 4.44 4.41 1hviA1 PRO 79 HB2 -0.01 0.04 0.18 -0.04 2.28 2.44 1hviA1 PRO 79 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 1hviA1 PRO 79 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 1hviA1 PRO 79 HG3 -0.01 0.03 0.13 -0.04 2.03 2.13 1hviA1 PRO 79 HD2 -0.01 0.21 0.12 -0.04 3.68 3.95 1hviA1 PRO 79 HD3 -0.03 0.13 0.27 -0.04 3.65 3.98 1hviA1 THR 80 H -0.02 0.59 0.01 -0.55 8.28 8.31 1hviA1 THR 80 HA -0.01 0.16 0.63 -0.75 4.39 4.40 1hviA1 THR 80 HB -0.01 -0.04 -0.16 -0.04 4.32 4.06 1hviA1 THR 80 HG23 -0.02 0.06 -0.42 -0.04 1.22 0.80 1hviA1 PRO 81 HA -0.01 0.09 0.50 -0.51 4.44 4.50 1hviA1 PRO 81 HB2 -0.01 0.00 -0.05 -0.04 2.28 2.18 1hviA1 PRO 81 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1hviA1 PRO 81 HG2 -0.02 0.01 0.04 -0.04 2.03 2.03 1hviA1 PRO 81 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1hviA1 PRO 81 HD2 -0.02 0.06 0.16 -0.04 3.68 3.85 1hviA1 PRO 81 HD3 -0.02 0.24 0.21 -0.04 3.65 4.04 1hviA1 VAL 82 H -0.02 0.13 -0.38 -0.55 8.24 7.42 1hviA1 VAL 82 HA -0.01 0.12 0.71 -0.75 4.13 4.19 1hviA1 VAL 82 HB -0.01 0.07 -0.28 -0.04 2.12 1.86 1hviA1 VAL 82 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.73 1hviA1 VAL 82 HG23 -0.01 0.05 -0.11 -0.04 0.95 0.84 1hviA1 ASN 83 H -0.01 0.17 0.16 -0.55 8.53 8.31 1hviA1 ASN 83 HD21 -0.02 -0.03 0.09 -0.04 7.03 7.03 1hviA1 ASN 83 HD22 -0.01 0.50 0.22 -0.04 7.74 8.41 1hviA1 ASN 83 HA -0.02 0.18 0.82 -0.75 4.76 4.98 1hviA1 ASN 83 HB2 -0.01 0.16 0.35 -0.04 2.88 3.34 1hviA1 ASN 83 HB3 -0.02 -0.01 -0.01 -0.04 2.79 2.72 1hviA1 ILE 84 H -0.01 0.80 0.41 -0.55 8.25 8.90 1hviA1 ILE 84 HA -0.01 0.15 0.93 -0.75 4.18 4.49 1hviA1 ILE 84 HB -0.01 -0.08 0.29 -0.04 1.89 2.06 1hviA1 ILE 84 HG12 -0.01 0.32 -0.10 -0.04 1.49 1.65 1hviA1 ILE 84 HG13 -0.02 -0.05 -0.02 -0.04 1.21 1.09 1hviA1 ILE 84 HG23 -0.01 -0.02 -0.21 -0.04 0.93 0.64 1hviA1 ILE 84 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 1hviA1 ILE 85 H -0.01 0.78 0.25 -0.55 8.25 8.72 1hviA1 ILE 85 HA -0.01 0.07 0.98 -0.75 4.18 4.47 1hviA1 ILE 85 HB -0.01 0.01 0.09 -0.04 1.89 1.94 1hviA1 ILE 85 HG12 -0.01 -0.03 -0.32 -0.04 1.49 1.09 1hviA1 ILE 85 HG13 -0.01 0.02 -0.22 -0.04 1.21 0.96 1hviA1 ILE 85 HG23 -0.01 0.01 -0.18 -0.04 0.93 0.71 1hviA1 ILE 85 HD13 -0.01 0.02 -0.24 -0.04 0.88 0.61 1hviA1 GLY 86 H -0.00 0.06 -0.09 -0.55 8.43 7.86 1hviA1 GLY 86 HA2 -0.01 0.34 0.71 -0.51 4.01 4.54 1hviA1 GLY 86 HA3 -0.00 0.08 -0.13 -0.51 4.01 3.45 1hviA1 ARG 87 H -0.00 0.81 0.19 -0.55 8.46 8.90 1hviA1 ARG 87 HA -0.00 -0.01 0.25 -0.75 4.34 3.83 1hviA1 ARG 87 HB2 0.00 0.04 0.17 -0.04 1.90 2.07 1hviA1 ARG 87 HB3 0.00 -0.03 0.07 -0.04 1.80 1.80 1hviA1 ARG 87 HG2 -0.00 -0.07 0.06 -0.04 1.67 1.61 1hviA1 ARG 87 HG3 -0.00 0.23 0.11 -0.04 1.67 1.97 1hviA1 ARG 87 HD2 0.00 -0.05 0.03 -0.04 3.22 3.16 1hviA1 ARG 87 HD3 -0.00 0.09 0.06 -0.04 3.22 3.33 1hviA1 ASN 88 H 0.01 0.32 -0.22 -0.55 8.53 8.09 1hviA1 ASN 88 HD21 0.02 0.27 0.08 -0.04 7.03 7.36 1hviA1 ASN 88 HD22 0.02 -0.14 0.03 -0.04 7.74 7.61 1hviA1 ASN 88 HA 0.01 0.09 0.56 -0.75 4.76 4.66 1hviA1 ASN 88 HB2 0.02 -0.02 0.13 -0.04 2.88 2.96 1hviA1 ASN 88 HB3 0.01 0.10 0.19 -0.04 2.79 3.05 1hviA1 LEU 89 H 0.01 0.27 -0.24 -0.55 8.37 7.86 1hviA1 LEU 89 HA 0.01 0.23 1.03 -0.75 4.35 4.86 1hviA1 LEU 89 HB2 0.00 0.02 -0.04 -0.04 1.64 1.58 1hviA1 LEU 89 HB3 0.01 0.02 -0.04 -0.04 1.64 1.59 1hviA1 LEU 89 HG 0.01 -0.07 -0.14 -0.04 1.64 1.40 1hviA1 LEU 89 HD13 0.01 0.01 -0.14 -0.04 0.93 0.77 1hviA1 LEU 89 HD23 0.02 0.02 -0.26 -0.04 0.89 0.62 1hviA1 LEU 90 H -0.00 0.47 -0.05 -0.55 8.37 8.24 1hviA1 LEU 90 HA -0.01 0.06 0.38 -0.75 4.35 4.03 1hviA1 LEU 90 HB2 -0.01 0.00 -0.06 -0.04 1.64 1.54 1hviA1 LEU 90 HB3 -0.01 0.02 -0.10 -0.04 1.64 1.51 1hviA1 LEU 90 HG -0.01 0.11 -0.33 -0.04 1.64 1.37 1hviA1 LEU 90 HD13 -0.01 -0.02 -0.32 -0.04 0.93 0.54 1hviA1 LEU 90 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.69 1hviA1 THR 91 H 0.00 0.44 -0.26 -0.55 8.28 7.91 1hviA1 THR 91 HA 0.00 0.11 0.54 -0.75 4.39 4.28 1hviA1 THR 91 HB 0.01 -0.01 0.03 -0.04 4.32 4.30 1hviA1 THR 91 HG23 0.00 0.03 0.04 -0.04 1.22 1.25 1hviA1 GLN 92 H 0.01 0.14 -0.30 -0.55 8.47 7.78 1hviA1 GLN 92 HE21 0.02 0.44 0.00 -0.04 6.97 7.39 1hviA1 GLN 92 HE22 0.02 0.06 0.09 -0.04 7.69 7.81 1hviA1 GLN 92 HA 0.02 0.05 0.50 -0.75 4.36 4.17 1hviA1 GLN 92 HB2 0.02 0.08 0.16 -0.04 2.15 2.37 1hviA1 GLN 92 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 1hviA1 GLN 92 HG2 0.02 -0.03 0.11 -0.04 2.40 2.45 1hviA1 GLN 92 HG3 0.01 0.22 0.21 -0.04 2.39 2.79 1hviA1 ILE 93 H 0.01 0.36 -0.25 -0.55 8.25 7.81 1hviA1 ILE 93 HA 0.07 0.21 0.84 -0.75 4.18 4.54 1hviA1 ILE 93 HB -0.08 0.00 0.12 -0.04 1.89 1.89 1hviA1 ILE 93 HG12 -0.03 0.07 0.02 -0.04 1.49 1.51 1hviA1 ILE 93 HG13 -0.07 0.01 -0.20 -0.04 1.21 0.91 1hviA1 ILE 93 HG23 0.05 0.00 -0.17 -0.04 0.93 0.77 1hviA1 ILE 93 HD13 -0.10 -0.03 -0.08 -0.04 0.88 0.63 1hviA1 GLY 94 H 0.01 0.36 -0.61 -0.55 8.43 7.64 1hviA1 GLY 94 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 1hviA1 GLY 94 HA3 0.01 0.03 0.28 -0.51 4.01 3.82 1hviA1 CYS 95 H -0.02 0.43 -0.10 -0.55 8.50 8.27 1hviA1 CYS 95 HA -0.03 0.08 0.68 -0.75 4.58 4.56 1hviA1 CYS 95 HB2 -0.04 0.04 0.01 -0.04 2.97 2.94 1hviA1 CYS 95 HB3 -0.02 -0.11 -0.03 -0.04 2.97 2.78 1hviA1 THR 96 H -0.01 0.22 0.23 -0.55 8.28 8.17 1hviA1 THR 96 HA -0.00 0.23 0.92 -0.75 4.39 4.79 1hviA1 THR 96 HB -0.00 -0.01 0.06 -0.04 4.32 4.33 1hviA1 THR 96 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.04 1hviA1 LEU 97 H 0.01 0.17 0.13 -0.55 8.37 8.13 1hviA1 LEU 97 HA 0.03 0.20 1.01 -0.75 4.35 4.84 1hviA1 LEU 97 HB2 0.06 -0.02 0.12 -0.04 1.64 1.76 1hviA1 LEU 97 HB3 0.13 0.01 -0.14 -0.04 1.64 1.60 1hviA1 LEU 97 HG 0.02 -0.01 -0.06 -0.04 1.64 1.54 1hviA1 LEU 97 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 1hviA1 LEU 97 HD23 0.01 0.02 0.02 -0.04 0.89 0.89 1hviA1 ASN 98 H 0.06 0.24 0.12 -0.55 8.53 8.41 1hviA1 ASN 98 HD21 -0.02 0.02 -0.12 -0.04 7.03 6.86 1hviA1 ASN 98 HD22 -0.05 -0.04 -0.02 -0.04 7.74 7.59 1hviA1 ASN 98 HA -0.04 0.16 1.04 -0.75 4.76 5.17 1hviA1 ASN 98 HB2 0.02 0.03 0.03 -0.04 2.88 2.92 1hviA1 ASN 98 HB3 -0.02 -0.03 -0.04 -0.04 2.79 2.67 1hviA1 PHE 99 H -0.31 0.15 0.05 -0.55 8.34 7.68 1hviA1 PHE 99 HA -0.01 0.13 0.06 -0.75 4.62 4.05 1hviA1 PHE 99 HB2 -0.02 -0.00 0.09 -0.04 3.15 3.18 1hviA1 PHE 99 HB3 -0.03 0.16 0.07 -0.04 3.06 3.21 1hviA1 PHE 99 HD2 -0.02 -0.01 -0.21 -0.04 7.28 7.00 1hviA1 PHE 99 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 1hviA1 PHE 99 HZ -0.02 0.00 -0.03 -0.04 7.32 7.24