============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 2 1.000 54.970-118.442 67.429 -99.200 -91.000 TYR 12 0.840 58.297-128.774 75.113 -99.200 -91.000 HIS 64 0.900 63.738-144.289 73.264 -99.200 -91.000 PHE 75 1.000 70.401-133.824 108.102 -99.200 -91.000 TYR 81 0.840 64.312-139.315 107.056 -99.200 -91.000 HIS 87 0.900 65.293-139.030 89.079 -99.200 -91.000 TYR 91 0.840 67.523-137.919 76.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3huzV1 MET 1 HA 0.08 -0.12 0.23 -0.75 4.52 3.95 3huzV1 MET 1 HB2 0.04 0.01 0.08 -0.04 2.15 2.24 3huzV1 MET 1 HB3 0.07 0.07 -0.07 -0.04 2.03 2.05 3huzV1 MET 1 HG2 0.04 0.05 0.07 -0.04 2.63 2.75 3huzV1 MET 1 HG3 0.04 0.04 0.03 -0.04 2.56 2.63 3huzV1 MET 1 HE3 0.03 0.05 0.03 -0.04 2.10 2.17 3huzV1 PHE 2 H 0.22 -0.32 0.14 -0.55 8.34 7.83 3huzV1 PHE 2 HA 0.01 0.23 0.44 -0.75 4.62 4.55 3huzV1 PHE 2 HB2 0.01 -0.04 0.12 -0.04 3.15 3.20 3huzV1 PHE 2 HB3 0.01 -0.44 0.14 -0.04 3.06 2.72 3huzV1 PHE 2 HD2 0.01 -0.12 -0.03 -0.04 7.28 7.10 3huzV1 PHE 2 HE2 0.01 0.02 -0.03 -0.04 7.38 7.33 3huzV1 PHE 2 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 3huzV1 ALA 3 H 0.41 -0.17 -0.15 -0.55 8.40 7.94 3huzV1 ALA 3 HA 0.09 0.06 -0.16 -0.75 4.34 3.58 3huzV1 ALA 3 HB3 0.03 0.09 -0.04 -0.04 1.41 1.45 3huzV1 ILE 4 H 0.01 0.91 0.22 -0.55 8.25 8.84 3huzV1 ILE 4 HA -0.07 0.48 1.18 -0.75 4.18 5.02 3huzV1 ILE 4 HB 0.00 0.02 0.27 -0.04 1.89 2.14 3huzV1 ILE 4 HG12 -0.22 0.11 -0.14 -0.04 1.49 1.20 3huzV1 ILE 4 HG13 -0.13 -0.18 -0.13 -0.04 1.21 0.73 3huzV1 ILE 4 HG23 0.00 0.02 -0.14 -0.04 0.93 0.78 3huzV1 ILE 4 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 3huzV1 VAL 5 H -0.02 0.21 0.03 -0.55 8.24 7.91 3huzV1 VAL 5 HA -0.02 0.15 0.51 -0.75 4.13 4.02 3huzV1 VAL 5 HB -0.04 0.08 0.06 -0.04 2.12 2.18 3huzV1 VAL 5 HG13 -0.06 -0.01 0.05 -0.04 0.97 0.91 3huzV1 VAL 5 HG23 -0.11 -0.01 -0.19 -0.04 0.95 0.59 3huzV1 LYS 6 H -0.02 0.17 -0.06 -0.55 8.42 7.95 3huzV1 LYS 6 HA 0.02 0.28 0.89 -0.75 4.32 4.75 3huzV1 LYS 6 HB2 0.02 0.04 -0.10 -0.04 1.87 1.80 3huzV1 LYS 6 HB3 0.00 -0.04 0.10 -0.04 1.79 1.82 3huzV1 LYS 6 HG2 0.03 -0.02 -0.48 -0.04 1.46 0.94 3huzV1 LYS 6 HG3 0.04 -0.01 -0.36 -0.04 1.46 1.09 3huzV1 LYS 6 HD2 0.02 -0.02 -0.14 -0.04 1.69 1.52 3huzV1 LYS 6 HD3 0.02 0.04 -0.08 -0.04 1.68 1.61 3huzV1 LYS 6 HE2 0.00 0.01 0.06 -0.04 2.99 3.03 3huzV1 LYS 6 HE3 0.00 -0.11 0.02 -0.04 2.99 2.87 3huzV1 THR 7 H -0.23 0.35 -0.02 -0.55 8.28 7.83 3huzV1 THR 7 HA -0.06 0.10 0.96 -0.75 4.39 4.63 3huzV1 THR 7 HB -0.12 -0.04 -0.03 -0.04 4.32 4.08 3huzV1 THR 7 HG23 -0.41 0.01 0.05 -0.04 1.22 0.83 3huzV1 GLY 8 H -0.01 0.11 0.11 -0.55 8.43 8.09 3huzV1 GLY 8 HA2 0.01 -0.02 0.37 -0.51 4.01 3.87 3huzV1 GLY 8 HA3 0.01 0.34 0.78 -0.51 4.01 4.64 3huzV1 GLY 9 H 0.02 0.08 0.06 -0.55 8.43 8.05 3huzV1 GLY 9 HA2 0.03 -0.01 0.27 -0.51 4.01 3.79 3huzV1 GLY 9 HA3 0.04 0.06 0.30 -0.51 4.01 3.90 3huzV1 LYS 10 H 0.09 0.05 -1.13 -0.55 8.42 6.87 3huzV1 LYS 10 HA 0.09 0.07 0.75 -0.75 4.32 4.48 3huzV1 LYS 10 HB2 0.35 0.12 -0.06 -0.04 1.87 2.23 3huzV1 LYS 10 HB3 0.17 -0.01 -0.10 -0.04 1.79 1.82 3huzV1 LYS 10 HG2 0.04 -0.04 -0.03 -0.04 1.46 1.38 3huzV1 LYS 10 HG3 0.07 0.05 -0.70 -0.04 1.46 0.84 3huzV1 LYS 10 HD2 0.07 -0.06 -0.05 -0.04 1.69 1.61 3huzV1 LYS 10 HD3 0.04 -0.07 -0.06 -0.04 1.68 1.56 3huzV1 LYS 10 HE2 0.08 0.23 0.02 -0.04 2.99 3.28 3huzV1 LYS 10 HE3 0.17 0.04 0.02 -0.04 2.99 3.19 3huzV1 GLN 11 H 0.09 0.15 0.05 -0.55 8.47 8.21 3huzV1 GLN 11 HA 0.17 0.09 0.57 -0.75 4.36 4.43 3huzV1 GLN 11 HB2 0.04 0.00 0.01 -0.04 2.15 2.16 3huzV1 GLN 11 HB3 0.05 0.06 -0.09 -0.04 2.02 2.00 3huzV1 GLN 11 HG2 0.05 -0.02 -0.16 -0.04 2.40 2.22 3huzV1 GLN 11 HG3 0.05 -0.03 -0.03 -0.04 2.39 2.34 3huzV1 GLN 11 HE21 0.02 0.02 -0.05 -0.04 6.97 6.92 3huzV1 GLN 11 HE22 0.02 -0.02 -0.08 -0.04 7.69 7.57 3huzV1 TYR 12 H 0.22 0.56 0.15 -0.55 8.29 8.67 3huzV1 TYR 12 HA -0.06 0.23 0.95 -0.75 4.56 4.93 3huzV1 TYR 12 HB2 -0.05 0.00 0.05 -0.04 3.06 3.03 3huzV1 TYR 12 HB3 -0.05 -0.13 0.09 -0.04 2.98 2.84 3huzV1 TYR 12 HD2 -0.03 -0.29 -0.61 -0.04 7.15 6.19 3huzV1 TYR 12 HE2 -0.02 -0.01 -0.15 -0.04 6.85 6.62 3huzV1 ARG 13 H 0.04 0.16 0.04 -0.55 8.46 8.15 3huzV1 ARG 13 HA -0.17 0.35 0.87 -0.75 4.34 4.64 3huzV1 ARG 13 HB2 -0.21 -0.05 -0.11 -0.04 1.90 1.49 3huzV1 ARG 13 HB3 -0.13 -0.03 0.18 -0.04 1.80 1.77 3huzV1 ARG 13 HG2 -0.32 0.18 -0.13 -0.04 1.67 1.36 3huzV1 ARG 13 HG3 -0.86 -0.06 -0.11 -0.04 1.67 0.60 3huzV1 ARG 13 HD2 -0.43 -0.07 -0.06 -0.04 3.22 2.62 3huzV1 ARG 13 HD3 -0.20 -0.03 -0.04 -0.04 3.22 2.91 3huzV1 VAL 14 H -0.04 0.18 0.07 -0.55 8.24 7.90 3huzV1 VAL 14 HA -0.01 0.06 0.74 -0.75 4.13 4.17 3huzV1 VAL 14 HB -0.01 0.03 0.02 -0.04 2.12 2.12 3huzV1 VAL 14 HG13 -0.00 -0.05 -0.03 -0.04 0.97 0.85 3huzV1 VAL 14 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.87 3huzV1 GLU 15 H -0.00 -0.02 0.15 -0.55 8.60 8.18 3huzV1 GLU 15 HA 0.01 0.37 0.82 -0.75 4.29 4.74 3huzV1 GLU 15 HB2 0.01 -0.12 -0.06 -0.04 2.09 1.87 3huzV1 GLU 15 HB3 0.01 -0.10 -0.02 -0.04 1.99 1.84 3huzV1 GLU 15 HG2 0.03 0.30 0.23 -0.04 2.34 2.86 3huzV1 GLU 15 HG3 0.03 0.34 0.05 -0.04 2.34 2.72 3huzV1 PRO 16 HA 0.01 0.02 0.37 -0.51 4.44 4.33 3huzV1 PRO 16 HB2 0.01 -0.12 0.13 -0.04 2.28 2.26 3huzV1 PRO 16 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 3huzV1 PRO 16 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 3huzV1 PRO 16 HG3 0.01 -0.00 0.14 -0.04 2.03 2.14 3huzV1 PRO 16 HD2 0.02 0.08 0.18 -0.04 3.68 3.91 3huzV1 PRO 16 HD3 0.02 0.35 0.24 -0.04 3.65 4.22 3huzV1 GLY 17 H 0.00 0.08 -0.05 -0.55 8.43 7.91 3huzV1 GLY 17 HA2 -0.00 0.39 0.90 -0.51 4.01 4.79 3huzV1 GLY 17 HA3 -0.00 -0.02 0.34 -0.51 4.01 3.81 3huzV1 LEU 18 H -0.01 0.05 0.01 -0.55 8.37 7.88 3huzV1 LEU 18 HA -0.01 0.13 0.64 -0.75 4.35 4.36 3huzV1 LEU 18 HB2 -0.00 0.07 0.07 -0.04 1.64 1.74 3huzV1 LEU 18 HB3 -0.00 0.13 -0.13 -0.04 1.64 1.60 3huzV1 LEU 18 HG 0.00 0.07 -0.06 -0.04 1.64 1.61 3huzV1 LEU 18 HD13 -0.00 -0.02 0.07 -0.04 0.93 0.94 3huzV1 LEU 18 HD23 0.00 0.05 0.06 -0.04 0.89 0.96 3huzV1 LYS 19 H -0.00 0.04 0.12 -0.55 8.42 8.03 3huzV1 LYS 19 HA 0.01 -0.04 0.34 -0.75 4.32 3.87 3huzV1 LYS 19 HB2 -0.02 -0.35 -0.21 -0.04 1.87 1.25 3huzV1 LYS 19 HB3 -0.02 0.79 -0.22 -0.04 1.79 2.30 3huzV1 LYS 19 HG2 -0.03 -0.21 -0.11 -0.04 1.46 1.07 3huzV1 LYS 19 HG3 -0.02 0.17 0.04 -0.04 1.46 1.60 3huzV1 LYS 19 HD2 -0.04 -0.01 -0.05 -0.04 1.69 1.55 3huzV1 LYS 19 HD3 -0.08 0.05 -0.11 -0.04 1.68 1.50 3huzV1 LYS 19 HE2 0.04 0.13 0.08 -0.04 2.99 3.19 3huzV1 LYS 19 HE3 0.01 0.07 -0.04 -0.04 2.99 2.99 3huzV1 LEU 20 H 0.00 0.02 0.02 -0.55 8.37 7.87 3huzV1 LEU 20 HA -0.04 0.23 0.80 -0.75 4.35 4.58 3huzV1 LEU 20 HB2 0.08 0.09 0.17 -0.04 1.64 1.94 3huzV1 LEU 20 HB3 -0.01 -0.04 0.24 -0.04 1.64 1.78 3huzV1 LEU 20 HG -0.00 0.08 -0.08 -0.04 1.64 1.59 3huzV1 LEU 20 HD13 0.06 -0.05 -0.19 -0.04 0.93 0.70 3huzV1 LEU 20 HD23 0.02 0.01 0.02 -0.04 0.89 0.89 3huzV1 ARG 21 H -0.02 0.33 0.25 -0.55 8.46 8.47 3huzV1 ARG 21 HA -0.07 0.42 0.82 -0.75 4.34 4.75 3huzV1 ARG 21 HB2 -0.15 0.03 0.03 -0.04 1.90 1.77 3huzV1 ARG 21 HB3 -0.17 -0.17 0.00 -0.04 1.80 1.42 3huzV1 ARG 21 HG2 -1.17 -0.00 -0.13 -0.04 1.67 0.32 3huzV1 ARG 21 HG3 -0.79 0.02 -0.26 -0.04 1.67 0.60 3huzV1 ARG 21 HD2 -0.33 0.05 -0.13 -0.04 3.22 2.77 3huzV1 ARG 21 HD3 -0.23 0.17 -0.51 -0.04 3.22 2.61 3huzV1 VAL 22 H 0.03 0.20 0.19 -0.55 8.24 8.12 3huzV1 VAL 22 HA 0.09 0.21 0.89 -0.75 4.13 4.57 3huzV1 VAL 22 HB -0.17 0.24 0.28 -0.04 2.12 2.43 3huzV1 VAL 22 HG13 -0.16 -0.04 -0.28 -0.04 0.97 0.45 3huzV1 VAL 22 HG23 -0.09 0.00 -0.06 -0.04 0.95 0.77 3huzV1 GLU 23 H 0.10 -0.12 0.06 -0.55 8.60 8.09 3huzV1 GLU 23 HA 0.08 0.02 0.45 -0.75 4.29 4.09 3huzV1 GLU 23 HB2 0.03 0.29 0.64 -0.04 2.09 3.00 3huzV1 GLU 23 HB3 0.04 -0.01 0.08 -0.04 1.99 2.06 3huzV1 GLU 23 HG2 0.08 0.07 -0.49 -0.04 2.34 1.95 3huzV1 GLU 23 HG3 0.06 0.01 -0.01 -0.04 2.34 2.36 3huzV1 LYS 24 H 0.07 0.29 0.13 -0.55 8.42 8.36 3huzV1 LYS 24 HA 0.06 -0.05 0.16 -0.75 4.32 3.74 3huzV1 LYS 24 HB2 -0.01 0.01 0.07 -0.04 1.87 1.90 3huzV1 LYS 24 HB3 -0.04 0.03 -0.07 -0.04 1.79 1.68 3huzV1 LYS 24 HG2 -0.05 -0.05 -0.24 -0.04 1.46 1.08 3huzV1 LYS 24 HG3 -0.09 -0.02 -0.08 -0.04 1.46 1.23 3huzV1 LYS 24 HD2 -0.18 0.00 -0.14 -0.04 1.69 1.33 3huzV1 LYS 24 HD3 -0.29 0.09 -0.10 -0.04 1.68 1.35 3huzV1 LYS 24 HE2 -0.34 -0.01 -0.02 -0.04 2.99 2.57 3huzV1 LYS 24 HE3 -0.21 -0.04 -0.05 -0.04 2.99 2.65 3huzV1 LEU 25 H 0.08 0.02 0.11 -0.55 8.37 8.03 3huzV1 LEU 25 HA 0.02 0.15 0.81 -0.75 4.35 4.57 3huzV1 LEU 25 HB2 0.05 -0.03 0.09 -0.04 1.64 1.71 3huzV1 LEU 25 HB3 0.03 -0.14 0.03 -0.04 1.64 1.52 3huzV1 LEU 25 HG 0.01 0.27 -0.08 -0.04 1.64 1.80 3huzV1 LEU 25 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 3huzV1 LEU 25 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.88 3huzV1 ASP 26 H 0.01 0.13 0.13 -0.55 8.40 8.12 3huzV1 ASP 26 HA -0.00 0.10 0.29 -0.75 4.63 4.26 3huzV1 ASP 26 HB2 0.00 -0.00 0.13 -0.04 2.71 2.80 3huzV1 ASP 26 HB3 0.01 -0.01 -0.00 -0.04 2.70 2.65 3huzV1 ALA 27 H 0.04 -0.10 -0.56 -0.55 8.40 7.23 3huzV1 ALA 27 HA 0.03 -0.04 0.37 -0.75 4.34 3.95 3huzV1 ALA 27 HB3 0.03 -0.01 0.01 -0.04 1.41 1.41 3huzV1 GLU 28 H 0.03 -0.01 0.17 -0.55 8.60 8.25 3huzV1 GLU 28 HA 0.11 0.11 0.45 -0.75 4.29 4.21 3huzV1 GLU 28 HB2 0.02 -0.04 0.07 -0.04 2.09 2.11 3huzV1 GLU 28 HB3 0.03 0.01 0.16 -0.04 1.99 2.15 3huzV1 GLU 28 HG2 0.03 0.06 0.07 -0.04 2.34 2.46 3huzV1 GLU 28 HG3 0.02 -0.03 0.07 -0.04 2.34 2.35 3huzV1 PRO 29 HA -0.16 0.04 0.20 -0.51 4.44 4.01 3huzV1 PRO 29 HB2 -0.02 0.05 -0.03 -0.04 2.28 2.24 3huzV1 PRO 29 HB3 -0.04 -0.00 0.13 -0.04 2.02 2.07 3huzV1 PRO 29 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 3huzV1 PRO 29 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 3huzV1 PRO 29 HD2 0.02 0.09 0.13 -0.04 3.68 3.89 3huzV1 PRO 29 HD3 0.08 0.14 0.17 -0.04 3.65 4.00 3huzV1 GLY 30 H -0.05 0.10 0.01 -0.55 8.43 7.94 3huzV1 GLY 30 HA2 -0.04 0.49 0.29 -0.51 4.01 4.24 3huzV1 GLY 30 HA3 -0.03 -0.04 0.40 -0.51 4.01 3.83 3huzV1 ALA 31 H -0.03 0.41 0.49 -0.55 8.40 8.73 3huzV1 ALA 31 HA -0.01 0.09 0.62 -0.75 4.34 4.29 3huzV1 ALA 31 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.48 3huzV1 THR 32 H -0.00 0.36 0.20 -0.55 8.28 8.29 3huzV1 THR 32 HA -0.01 -0.02 0.44 -0.75 4.39 4.04 3huzV1 THR 32 HB -0.00 -0.02 -0.07 -0.04 4.32 4.19 3huzV1 THR 32 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.00 3huzV1 VAL 33 H -0.01 0.26 -0.07 -0.55 8.24 7.88 3huzV1 VAL 33 HA -0.00 0.10 0.70 -0.75 4.13 4.16 3huzV1 VAL 33 HB -0.01 0.03 -0.10 -0.04 2.12 2.01 3huzV1 VAL 33 HG13 0.00 0.03 0.01 -0.04 0.97 0.97 3huzV1 VAL 33 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.89 3huzV1 GLU 34 H -0.01 0.18 0.13 -0.55 8.60 8.36 3huzV1 GLU 34 HA -0.01 0.26 0.88 -0.75 4.29 4.66 3huzV1 GLU 34 HB2 -0.01 -0.07 -0.01 -0.04 2.09 1.96 3huzV1 GLU 34 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 3huzV1 GLU 34 HG2 -0.01 0.05 -0.42 -0.04 2.34 1.92 3huzV1 GLU 34 HG3 -0.00 -0.07 -0.56 -0.04 2.34 1.66 3huzV1 LEU 35 H -0.02 0.66 0.29 -0.55 8.37 8.75 3huzV1 LEU 35 HA -0.02 0.11 0.65 -0.75 4.35 4.33 3huzV1 LEU 35 HB2 -0.04 0.04 0.28 -0.04 1.64 1.88 3huzV1 LEU 35 HB3 -0.04 -0.04 0.10 -0.04 1.64 1.61 3huzV1 LEU 35 HG -0.08 -0.04 -0.03 -0.04 1.64 1.44 3huzV1 LEU 35 HD13 -0.05 -0.00 -0.07 -0.04 0.93 0.76 3huzV1 LEU 35 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.76 3huzV1 PRO 36 HA -0.00 0.09 0.27 -0.51 4.44 4.29 3huzV1 PRO 36 HB2 -0.00 0.03 0.12 -0.04 2.28 2.38 3huzV1 PRO 36 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 3huzV1 PRO 36 HG2 -0.01 -0.02 -0.05 -0.04 2.03 1.91 3huzV1 PRO 36 HG3 -0.00 0.01 0.06 -0.04 2.03 2.06 3huzV1 PRO 36 HD2 -0.01 -0.01 0.31 -0.04 3.68 3.93 3huzV1 PRO 36 HD3 -0.01 0.45 0.18 -0.04 3.65 4.23 3huzV1 VAL 37 H -0.01 0.05 -1.61 -0.55 8.24 6.11 3huzV1 VAL 37 HA -0.00 0.11 0.74 -0.75 4.13 4.22 3huzV1 VAL 37 HB -0.01 -0.03 0.00 -0.04 2.12 2.04 3huzV1 VAL 37 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.81 3huzV1 VAL 37 HG23 -0.03 -0.02 -0.11 -0.04 0.95 0.75 3huzV1 LEU 38 H 0.00 0.14 0.06 -0.55 8.37 8.03 3huzV1 LEU 38 HA 0.00 0.14 0.32 -0.75 4.35 4.06 3huzV1 LEU 38 HB2 -0.01 0.46 0.07 -0.04 1.64 2.13 3huzV1 LEU 38 HB3 0.01 -0.07 -0.27 -0.04 1.64 1.27 3huzV1 LEU 38 HG 0.00 -0.08 -0.43 -0.04 1.64 1.09 3huzV1 LEU 38 HD13 0.00 -0.00 -0.20 -0.04 0.93 0.69 3huzV1 LEU 38 HD23 0.03 -0.00 -0.47 -0.04 0.89 0.41 3huzV1 LEU 39 H 0.02 0.57 0.22 -0.55 8.37 8.63 3huzV1 LEU 39 HA 0.03 0.19 0.94 -0.75 4.35 4.76 3huzV1 LEU 39 HB2 0.04 -0.08 -0.04 -0.04 1.64 1.52 3huzV1 LEU 39 HB3 0.03 0.18 0.08 -0.04 1.64 1.89 3huzV1 LEU 39 HG 0.02 0.09 -0.03 -0.04 1.64 1.68 3huzV1 LEU 39 HD13 0.02 -0.02 -0.44 -0.04 0.93 0.44 3huzV1 LEU 39 HD23 0.02 0.03 0.09 -0.04 0.89 0.98 3huzV1 LEU 40 H 0.06 0.47 0.10 -0.55 8.37 8.45 3huzV1 LEU 40 HA 0.11 -0.07 0.38 -0.75 4.35 4.01 3huzV1 LEU 40 HB2 0.15 0.44 0.49 -0.04 1.64 2.67 3huzV1 LEU 40 HB3 0.53 -0.19 0.22 -0.04 1.64 2.17 3huzV1 LEU 40 HG 0.24 0.09 -0.07 -0.04 1.64 1.85 3huzV1 LEU 40 HD13 0.14 -0.06 0.10 -0.04 0.93 1.06 3huzV1 LEU 40 HD23 0.08 0.07 -0.30 -0.04 0.89 0.70 3huzV1 GLY 41 H 0.25 0.29 0.26 -0.55 8.43 8.68 3huzV1 GLY 41 HA2 0.23 0.08 0.40 -0.51 4.01 4.20 3huzV1 GLY 41 HA3 0.10 0.21 0.39 -0.51 4.01 4.20 3huzV1 GLY 42 H 0.14 0.09 0.20 -0.55 8.43 8.32 3huzV1 GLY 42 HA2 -0.28 0.10 0.40 -0.51 4.01 3.72 3huzV1 GLY 42 HA3 -0.01 0.11 0.40 -0.51 4.01 4.00 3huzV1 GLU 43 H -0.02 0.01 -0.65 -0.55 8.60 7.40 3huzV1 GLU 43 HA -0.06 0.24 0.87 -0.75 4.29 4.59 3huzV1 GLU 43 HB2 -0.01 0.01 0.05 -0.04 2.09 2.09 3huzV1 GLU 43 HB3 -0.02 0.06 0.12 -0.04 1.99 2.11 3huzV1 GLU 43 HG2 -0.00 -0.10 -0.09 -0.04 2.34 2.11 3huzV1 GLU 43 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.31 3huzV1 LYS 44 H -0.12 0.19 -0.21 -0.55 8.42 7.74 3huzV1 LYS 44 HA -0.07 -0.06 0.36 -0.75 4.32 3.81 3huzV1 LYS 44 HB2 -0.03 0.18 0.20 -0.04 1.87 2.19 3huzV1 LYS 44 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.78 3huzV1 LYS 44 HG2 -0.06 0.01 -0.03 -0.04 1.46 1.34 3huzV1 LYS 44 HG3 -0.06 -0.10 -0.36 -0.04 1.46 0.90 3huzV1 LYS 44 HD2 -0.03 0.06 -0.09 -0.04 1.69 1.59 3huzV1 LYS 44 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.58 3huzV1 LYS 44 HE2 -0.04 0.00 -0.04 -0.04 2.99 2.88 3huzV1 LYS 44 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 3huzV1 THR 45 H 0.00 0.03 0.13 -0.55 8.28 7.89 3huzV1 THR 45 HA 0.01 0.27 0.71 -0.75 4.39 4.63 3huzV1 THR 45 HB 0.07 -0.39 -0.15 -0.04 4.32 3.81 3huzV1 THR 45 HG23 0.04 0.11 -0.05 -0.04 1.22 1.27 3huzV1 VAL 46 H 0.03 -0.09 0.06 -0.55 8.24 7.69 3huzV1 VAL 46 HA 0.04 0.03 0.28 -0.75 4.13 3.72 3huzV1 VAL 46 HB 0.01 -0.02 -0.11 -0.04 2.12 1.96 3huzV1 VAL 46 HG13 0.01 0.03 -0.26 -0.04 0.97 0.71 3huzV1 VAL 46 HG23 0.02 -0.16 0.02 -0.04 0.95 0.79 3huzV1 VAL 47 H 0.02 0.11 -0.03 -0.55 8.24 7.79 3huzV1 VAL 47 HA 0.02 -0.03 0.36 -0.75 4.13 3.72 3huzV1 VAL 47 HB 0.02 0.61 0.03 -0.04 2.12 2.74 3huzV1 VAL 47 HG13 0.03 0.02 0.08 -0.04 0.97 1.05 3huzV1 VAL 47 HG23 0.03 -0.08 -0.24 -0.04 0.95 0.62 3huzV1 GLY 48 H 0.01 0.08 0.11 -0.55 8.43 8.09 3huzV1 GLY 48 HA2 0.01 -0.03 0.39 -0.51 4.01 3.87 3huzV1 GLY 48 HA3 0.01 -0.05 0.37 -0.51 4.01 3.83 3huzV1 THR 49 H 0.01 0.04 -0.18 -0.55 8.28 7.60 3huzV1 THR 49 HA 0.01 0.14 0.77 -0.75 4.39 4.56 3huzV1 THR 49 HB 0.01 0.00 0.18 -0.04 4.32 4.47 3huzV1 THR 49 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.11 3huzV1 PRO 50 HA 0.01 0.05 0.35 -0.51 4.44 4.34 3huzV1 PRO 50 HB2 0.01 -0.20 0.19 -0.04 2.28 2.24 3huzV1 PRO 50 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 3huzV1 PRO 50 HG2 0.01 0.02 0.09 -0.04 2.03 2.12 3huzV1 PRO 50 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 3huzV1 PRO 50 HD2 0.01 0.06 0.16 -0.04 3.68 3.88 3huzV1 PRO 50 HD3 0.01 0.11 0.18 -0.04 3.65 3.91 3huzV1 VAL 51 H 0.01 0.01 -0.02 -0.55 8.24 7.69 3huzV1 VAL 51 HA 0.01 0.20 0.55 -0.75 4.13 4.14 3huzV1 VAL 51 HB 0.01 -0.00 -0.05 -0.04 2.12 2.03 3huzV1 VAL 51 HG13 0.01 -0.10 0.09 -0.04 0.97 0.92 3huzV1 VAL 51 HG23 0.01 -0.00 0.01 -0.04 0.95 0.92 3huzV1 VAL 52 H 0.01 0.39 0.11 -0.55 8.24 8.21 3huzV1 VAL 52 HA 0.01 0.07 0.83 -0.75 4.13 4.28 3huzV1 VAL 52 HB 0.02 0.08 0.09 -0.04 2.12 2.26 3huzV1 VAL 52 HG13 0.02 0.01 0.23 -0.04 0.97 1.20 3huzV1 VAL 52 HG23 0.01 -0.04 0.01 -0.04 0.95 0.90 3huzV1 GLU 53 H 0.01 0.13 -0.01 -0.55 8.60 8.18 3huzV1 GLU 53 HA 0.01 0.06 0.30 -0.75 4.29 3.90 3huzV1 GLU 53 HB2 0.01 -0.07 0.07 -0.04 2.09 2.05 3huzV1 GLU 53 HB3 0.00 0.06 -0.00 -0.04 1.99 2.02 3huzV1 GLU 53 HG2 0.00 0.03 0.05 -0.04 2.34 2.39 3huzV1 GLU 53 HG3 0.01 -0.06 0.09 -0.04 2.34 2.34 3huzV1 GLY 54 H 0.01 -0.07 -0.21 -0.55 8.43 7.61 3huzV1 GLY 54 HA2 0.01 -0.03 0.40 -0.51 4.01 3.88 3huzV1 GLY 54 HA3 0.01 -0.06 0.34 -0.51 4.01 3.78 3huzV1 ALA 55 H 0.01 0.02 0.03 -0.55 8.40 7.92 3huzV1 ALA 55 HA 0.01 -0.17 0.32 -0.75 4.34 3.74 3huzV1 ALA 55 HB3 0.01 -0.06 -0.02 -0.04 1.41 1.30 3huzV1 SER 56 H 0.01 0.01 -0.15 -0.55 8.46 7.78 3huzV1 SER 56 HA -0.00 -0.03 0.30 -0.75 4.49 4.00 3huzV1 SER 56 HB2 -0.00 -0.18 -0.04 -0.04 3.95 3.69 3huzV1 SER 56 HB3 0.00 0.27 0.14 -0.04 3.93 4.29 3huzV1 VAL 57 H -0.01 0.32 -0.11 -0.55 8.24 7.90 3huzV1 VAL 57 HA -0.00 0.30 1.02 -0.75 4.13 4.70 3huzV1 VAL 57 HB -0.01 -0.01 -0.14 -0.04 2.12 1.92 3huzV1 VAL 57 HG13 -0.02 -0.03 0.13 -0.04 0.97 1.01 3huzV1 VAL 57 HG23 -0.02 -0.01 -0.28 -0.04 0.95 0.61 3huzV1 VAL 58 H -0.01 0.57 0.29 -0.55 8.24 8.55 3huzV1 VAL 58 HA -0.01 0.13 0.78 -0.75 4.13 4.27 3huzV1 VAL 58 HB -0.00 -0.15 0.23 -0.04 2.12 2.16 3huzV1 VAL 58 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 3huzV1 VAL 58 HG23 -0.00 0.03 -0.10 -0.04 0.95 0.84 3huzV1 ALA 59 H -0.01 0.55 0.10 -0.55 8.40 8.49 3huzV1 ALA 59 HA -0.01 0.13 0.59 -0.75 4.34 4.29 3huzV1 ALA 59 HB3 -0.02 0.01 -0.18 -0.04 1.41 1.17 3huzV1 GLU 60 H -0.01 0.36 0.06 -0.55 8.60 8.46 3huzV1 GLU 60 HA -0.01 -0.12 0.55 -0.75 4.29 3.95 3huzV1 GLU 60 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.11 3huzV1 GLU 60 HB3 -0.01 0.03 0.08 -0.04 1.99 2.04 3huzV1 GLU 60 HG2 -0.02 0.10 -0.52 -0.04 2.34 1.85 3huzV1 GLU 60 HG3 -0.01 0.34 -0.29 -0.04 2.34 2.33 3huzV1 VAL 61 H -0.02 0.05 -0.06 -0.55 8.24 7.66 3huzV1 VAL 61 HA -0.02 0.11 0.45 -0.75 4.13 3.92 3huzV1 VAL 61 HB -0.03 -0.02 -0.06 -0.04 2.12 1.96 3huzV1 VAL 61 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 3huzV1 VAL 61 HG23 -0.06 0.01 -0.24 -0.04 0.95 0.62 3huzV1 LEU 62 H -0.02 0.74 0.33 -0.55 8.37 8.87 3huzV1 LEU 62 HA -0.03 0.14 0.77 -0.75 4.35 4.47 3huzV1 LEU 62 HB2 -0.01 0.06 0.08 -0.04 1.64 1.73 3huzV1 LEU 62 HB3 -0.01 -0.07 0.00 -0.04 1.64 1.52 3huzV1 LEU 62 HG -0.01 0.01 -0.10 -0.04 1.64 1.50 3huzV1 LEU 62 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 3huzV1 LEU 62 HD23 -0.02 -0.01 -0.40 -0.04 0.89 0.43 3huzV1 GLY 63 H -0.07 0.13 0.15 -0.55 8.43 8.09 3huzV1 GLY 63 HA2 -0.29 0.04 0.21 -0.51 4.01 3.46 3huzV1 GLY 63 HA3 -0.08 0.13 0.56 -0.51 4.01 4.11 3huzV1 HIS 64 H -0.04 0.25 0.18 -0.55 8.41 8.26 3huzV1 HIS 64 HA 0.04 0.30 1.09 -0.75 4.63 5.31 3huzV1 HIS 64 HB2 -0.04 -0.04 0.10 -0.04 3.26 3.24 3huzV1 HIS 64 HB3 -0.07 0.04 0.07 -0.04 3.20 3.20 3huzV1 HIS 64 HD2 -0.01 -0.04 -0.06 -0.04 6.97 6.81 3huzV1 HIS 64 HE1 0.01 0.16 -0.06 -0.04 7.75 7.81 3huzV1 GLY 65 H -0.47 0.32 0.22 -0.55 8.43 7.95 3huzV1 GLY 65 HA2 -0.26 0.22 0.89 -0.51 4.01 4.35 3huzV1 GLY 65 HA3 -0.93 0.02 0.22 -0.51 4.01 2.81 3huzV1 ARG 66 H -0.23 0.23 0.08 -0.55 8.46 7.98 3huzV1 ARG 66 HA -0.20 0.15 0.73 -0.75 4.34 4.27 3huzV1 ARG 66 HB2 -0.09 -0.01 0.13 -0.04 1.90 1.89 3huzV1 ARG 66 HB3 -0.07 0.04 -0.06 -0.04 1.80 1.67 3huzV1 ARG 66 HG2 -0.10 0.04 -0.13 -0.04 1.67 1.45 3huzV1 ARG 66 HG3 -0.14 -0.05 -0.35 -0.04 1.67 1.10 3huzV1 ARG 66 HD2 -0.07 0.01 -0.07 -0.04 3.22 3.06 3huzV1 ARG 66 HD3 -0.06 -0.01 -0.05 -0.04 3.22 3.06 3huzV1 GLY 67 H -0.01 1.02 0.20 -0.55 8.43 9.09 3huzV1 GLY 67 HA2 0.17 -0.02 0.28 -0.51 4.01 3.93 3huzV1 GLY 67 HA3 0.12 -0.01 0.39 -0.51 4.01 4.01 3huzV1 LYS 68 H 0.09 0.08 0.16 -0.55 8.42 8.20 3huzV1 LYS 68 HA 0.05 0.08 0.57 -0.75 4.32 4.26 3huzV1 LYS 68 HB2 0.05 -0.03 0.14 -0.04 1.87 1.99 3huzV1 LYS 68 HB3 0.04 0.01 0.04 -0.04 1.79 1.83 3huzV1 LYS 68 HG2 0.02 -0.00 -0.01 -0.04 1.46 1.43 3huzV1 LYS 68 HG3 0.03 0.06 -0.02 -0.04 1.46 1.49 3huzV1 LYS 68 HD2 0.03 0.02 0.06 -0.04 1.69 1.76 3huzV1 LYS 68 HD3 0.04 -0.02 0.02 -0.04 1.68 1.68 3huzV1 LYS 68 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 3huzV1 LYS 68 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 3huzV1 LYS 69 H 0.04 0.10 0.17 -0.55 8.42 8.18 3huzV1 LYS 69 HA 0.09 0.45 0.38 -0.75 4.32 4.48 3huzV1 LYS 69 HB2 0.03 0.05 0.05 -0.04 1.87 1.96 3huzV1 LYS 69 HB3 0.03 -0.01 0.16 -0.04 1.79 1.93 3huzV1 LYS 69 HG2 0.03 0.00 -0.16 -0.04 1.46 1.30 3huzV1 LYS 69 HG3 0.06 -0.35 -0.08 -0.04 1.46 1.06 3huzV1 LYS 69 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 3huzV1 LYS 69 HD3 0.02 0.05 -0.09 -0.04 1.68 1.62 3huzV1 LYS 69 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 3huzV1 LYS 69 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3huzV1 ILE 70 H 0.07 0.52 0.32 -0.55 8.25 8.61 3huzV1 ILE 70 HA 0.01 0.12 0.87 -0.75 4.18 4.42 3huzV1 ILE 70 HB -0.05 -0.03 0.10 -0.04 1.89 1.86 3huzV1 ILE 70 HG12 0.02 0.24 0.07 -0.04 1.49 1.78 3huzV1 ILE 70 HG13 -0.03 0.06 0.25 -0.04 1.21 1.45 3huzV1 ILE 70 HG23 -0.01 -0.00 -0.03 -0.04 0.93 0.84 3huzV1 ILE 70 HD13 -0.07 -0.03 0.03 -0.04 0.88 0.78 3huzV1 LEU 71 H 0.01 0.18 0.00 -0.55 8.37 8.02 3huzV1 LEU 71 HA 0.02 0.20 0.39 -0.75 4.35 4.21 3huzV1 LEU 71 HB2 -0.00 -0.01 0.15 -0.04 1.64 1.74 3huzV1 LEU 71 HB3 0.00 0.02 -0.05 -0.04 1.64 1.57 3huzV1 LEU 71 HG 0.01 0.03 0.04 -0.04 1.64 1.67 3huzV1 LEU 71 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 3huzV1 LEU 71 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 3huzV1 VAL 72 H 0.01 0.36 0.43 -0.55 8.24 8.48 3huzV1 VAL 72 HA -0.01 -0.01 0.43 -0.75 4.13 3.79 3huzV1 VAL 72 HB -0.01 -0.04 0.04 -0.04 2.12 2.07 3huzV1 VAL 72 HG13 -0.07 0.04 0.10 -0.04 0.97 1.00 3huzV1 VAL 72 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 3huzV1 SER 73 H 0.00 0.17 0.22 -0.55 8.46 8.31 3huzV1 SER 73 HA -0.00 0.25 1.05 -0.75 4.49 5.03 3huzV1 SER 73 HB2 -0.00 0.06 0.09 -0.04 3.95 4.06 3huzV1 SER 73 HB3 -0.01 0.02 -0.06 -0.04 3.93 3.84 3huzV1 LYS 74 H -0.01 0.19 0.19 -0.55 8.42 8.22 3huzV1 LYS 74 HA 0.07 0.15 0.74 -0.75 4.32 4.52 3huzV1 LYS 74 HB2 -0.05 -0.06 0.02 -0.04 1.87 1.74 3huzV1 LYS 74 HB3 0.12 0.02 0.02 -0.04 1.79 1.91 3huzV1 LYS 74 HG2 0.05 0.04 -0.10 -0.04 1.46 1.40 3huzV1 LYS 74 HG3 0.03 -0.00 -0.08 -0.04 1.46 1.36 3huzV1 LYS 74 HD2 0.11 -0.01 -0.06 -0.04 1.69 1.69 3huzV1 LYS 74 HD3 0.14 0.01 -0.05 -0.04 1.68 1.74 3huzV1 LYS 74 HE2 0.05 0.01 -0.06 -0.04 2.99 2.95 3huzV1 LYS 74 HE3 0.05 0.01 -0.07 -0.04 2.99 2.94 3huzV1 PHE 75 H 0.17 0.24 0.17 -0.55 8.34 8.36 3huzV1 PHE 75 HA -0.08 0.19 0.61 -0.75 4.62 4.58 3huzV1 PHE 75 HB2 -0.05 0.11 -0.05 -0.04 3.15 3.13 3huzV1 PHE 75 HB3 -0.01 -0.02 -0.05 -0.04 3.06 2.94 3huzV1 PHE 75 HD2 -0.01 -0.01 -0.16 -0.04 7.28 7.06 3huzV1 PHE 75 HE2 0.01 -0.06 -0.12 -0.04 7.38 7.17 3huzV1 PHE 75 HZ 0.01 -0.09 -0.07 -0.04 7.32 7.14 3huzV1 LYS 76 H -0.56 0.51 0.24 -0.55 8.42 8.06 3huzV1 LYS 76 HA -0.09 0.15 0.88 -0.75 4.32 4.50 3huzV1 LYS 76 HB2 0.06 -0.01 0.01 -0.04 1.87 1.89 3huzV1 LYS 76 HB3 -0.08 0.08 -0.03 -0.04 1.79 1.72 3huzV1 LYS 76 HG2 0.02 0.04 -0.00 -0.04 1.46 1.48 3huzV1 LYS 76 HG3 0.21 -0.08 -0.31 -0.04 1.46 1.24 3huzV1 LYS 76 HD2 -0.34 -0.01 -0.08 -0.04 1.69 1.22 3huzV1 LYS 76 HD3 -0.12 0.04 -0.05 -0.04 1.68 1.51 3huzV1 LYS 76 HE2 -0.05 -0.03 -0.07 -0.04 2.99 2.80 3huzV1 LYS 76 HE3 -0.16 0.01 -0.04 -0.04 2.99 2.76 3huzV1 ALA 77 H -0.07 0.17 0.13 -0.55 8.40 8.09 3huzV1 ALA 77 HA -0.17 0.11 0.74 -0.75 4.34 4.27 3huzV1 ALA 77 HB3 0.13 0.03 0.06 -0.04 1.41 1.59 3huzV1 LYS 78 H 0.01 0.15 0.18 -0.55 8.42 8.21 3huzV1 LYS 78 HA 0.00 0.01 0.34 -0.75 4.32 3.92 3huzV1 LYS 78 HB2 -0.00 0.16 -0.12 -0.04 1.87 1.87 3huzV1 LYS 78 HB3 0.00 0.03 0.20 -0.04 1.79 1.97 3huzV1 LYS 78 HG2 0.02 0.02 0.05 -0.04 1.46 1.51 3huzV1 LYS 78 HG3 0.03 -0.10 -0.07 -0.04 1.46 1.28 3huzV1 LYS 78 HD2 0.01 0.03 -0.07 -0.04 1.69 1.62 3huzV1 LYS 78 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 3huzV1 LYS 78 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 3huzV1 LYS 78 HE3 0.02 0.00 0.00 -0.04 2.99 2.98 3huzV1 VAL 79 H -0.07 -0.04 -0.48 -0.55 8.24 7.10 3huzV1 VAL 79 HA -0.03 0.18 0.67 -0.75 4.13 4.21 3huzV1 VAL 79 HB -0.05 0.15 -0.32 -0.04 2.12 1.86 3huzV1 VAL 79 HG13 -0.07 -0.01 -0.41 -0.04 0.97 0.44 3huzV1 VAL 79 HG23 -0.06 0.00 0.03 -0.04 0.95 0.88 3huzV1 GLN 80 H -0.03 -0.03 0.00 -0.55 8.47 7.86 3huzV1 GLN 80 HA -0.01 -0.02 0.34 -0.75 4.36 3.91 3huzV1 GLN 80 HB2 0.01 0.13 -0.06 -0.04 2.15 2.18 3huzV1 GLN 80 HB3 0.01 0.01 0.12 -0.04 2.02 2.13 3huzV1 GLN 80 HG2 0.00 -0.06 -0.10 -0.04 2.40 2.20 3huzV1 GLN 80 HG3 0.01 0.03 -0.04 -0.04 2.39 2.35 3huzV1 GLN 80 HE21 0.03 0.02 0.02 -0.04 6.97 6.99 3huzV1 GLN 80 HE22 0.01 -0.06 0.01 -0.04 7.69 7.61 3huzV1 TYR 81 H -0.11 0.19 -0.05 -0.55 8.29 7.76 3huzV1 TYR 81 HA -0.06 0.15 0.74 -0.75 4.56 4.64 3huzV1 TYR 81 HB2 -0.10 0.23 -0.18 -0.04 3.06 2.97 3huzV1 TYR 81 HB3 -0.19 -0.12 -0.00 -0.04 2.98 2.62 3huzV1 TYR 81 HD2 -0.08 -0.01 -0.07 -0.04 7.15 6.95 3huzV1 TYR 81 HE2 -0.02 -0.01 -0.13 -0.04 6.85 6.66 3huzV1 ARG 82 H -0.29 0.28 0.08 -0.55 8.46 7.99 3huzV1 ARG 82 HA -0.26 0.23 0.88 -0.75 4.34 4.44 3huzV1 ARG 82 HB2 -0.04 -0.01 0.01 -0.04 1.90 1.81 3huzV1 ARG 82 HB3 0.03 0.06 0.02 -0.04 1.80 1.87 3huzV1 ARG 82 HG2 0.10 0.18 -0.21 -0.04 1.67 1.69 3huzV1 ARG 82 HG3 -0.06 -0.26 -0.78 -0.04 1.67 0.54 3huzV1 ARG 82 HD2 0.04 0.00 -0.09 -0.04 3.22 3.13 3huzV1 ARG 82 HD3 0.12 0.04 -0.06 -0.04 3.22 3.28 3huzV1 ARG 83 H -0.19 0.62 0.24 -0.55 8.46 8.58 3huzV1 ARG 83 HA -0.11 0.17 1.00 -0.75 4.34 4.65 3huzV1 ARG 83 HB2 -0.13 -0.12 0.10 -0.04 1.90 1.71 3huzV1 ARG 83 HB3 -0.05 0.05 -0.04 -0.04 1.80 1.71 3huzV1 ARG 83 HG2 -0.61 -0.09 -0.42 -0.04 1.67 0.51 3huzV1 ARG 83 HG3 -0.04 0.01 -0.10 -0.04 1.67 1.50 3huzV1 ARG 83 HD2 -0.02 -0.00 0.01 -0.04 3.22 3.16 3huzV1 ARG 83 HD3 -0.10 0.17 0.13 -0.04 3.22 3.38 3huzV1 LYS 84 H -0.03 0.21 0.13 -0.55 8.42 8.17 3huzV1 LYS 84 HA -0.01 0.23 0.96 -0.75 4.32 4.75 3huzV1 LYS 84 HB2 -0.01 -0.02 -0.07 -0.04 1.87 1.73 3huzV1 LYS 84 HB3 -0.01 -0.01 0.16 -0.04 1.79 1.89 3huzV1 LYS 84 HG2 0.00 -0.03 -0.19 -0.04 1.46 1.21 3huzV1 LYS 84 HG3 -0.00 0.05 -0.05 -0.04 1.46 1.42 3huzV1 LYS 84 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 3huzV1 LYS 84 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 3huzV1 LYS 84 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 3huzV1 LYS 84 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 3huzV1 LYS 85 H 0.01 0.61 0.12 -0.55 8.42 8.60 3huzV1 LYS 85 HA 0.02 0.13 1.02 -0.75 4.32 4.74 3huzV1 LYS 85 HB2 0.02 -0.08 -0.08 -0.04 1.87 1.70 3huzV1 LYS 85 HB3 0.04 0.01 0.15 -0.04 1.79 1.95 3huzV1 LYS 85 HG2 0.06 -0.05 -0.03 -0.04 1.46 1.40 3huzV1 LYS 85 HG3 0.06 0.19 -0.07 -0.04 1.46 1.60 3huzV1 LYS 85 HD2 0.03 -0.01 0.02 -0.04 1.69 1.68 3huzV1 LYS 85 HD3 0.02 0.04 0.11 -0.04 1.68 1.81 3huzV1 LYS 85 HE2 0.02 -0.06 -0.16 -0.04 2.99 2.75 3huzV1 LYS 85 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 3huzV1 GLY 86 H 0.02 0.14 0.10 -0.55 8.43 8.15 3huzV1 GLY 86 HA2 0.04 0.04 0.49 -0.51 4.01 4.07 3huzV1 GLY 86 HA3 0.03 0.02 0.26 -0.51 4.01 3.80 3huzV1 HIS 87 H 0.11 0.07 -0.04 -0.55 8.41 8.00 3huzV1 HIS 87 HA -0.00 0.08 0.60 -0.75 4.63 4.55 3huzV1 HIS 87 HB2 0.00 0.14 -0.27 -0.04 3.26 3.10 3huzV1 HIS 87 HB3 0.01 0.09 -0.03 -0.04 3.20 3.23 3huzV1 HIS 87 HD2 0.01 -0.08 -0.92 -0.04 6.97 5.93 3huzV1 HIS 87 HE1 0.01 -0.00 -0.07 -0.04 7.75 7.65 3huzV1 ARG 88 H -0.16 0.26 0.05 -0.55 8.46 8.07 3huzV1 ARG 88 HA 0.10 0.19 0.50 -0.75 4.34 4.38 3huzV1 ARG 88 HB2 -0.06 -0.04 0.02 -0.04 1.90 1.78 3huzV1 ARG 88 HB3 -0.02 0.07 -0.24 -0.04 1.80 1.57 3huzV1 ARG 88 HG2 0.03 0.06 -0.18 -0.04 1.67 1.54 3huzV1 ARG 88 HG3 0.00 -0.14 -0.20 -0.04 1.67 1.30 3huzV1 ARG 88 HD2 -0.00 -0.06 -0.02 -0.04 3.22 3.09 3huzV1 ARG 88 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.06 3huzV1 GLN 89 H 0.13 0.14 0.01 -0.55 8.47 8.20 3huzV1 GLN 89 HA -0.04 0.23 0.77 -0.75 4.36 4.56 3huzV1 GLN 89 HB2 0.21 -0.02 0.10 -0.04 2.15 2.40 3huzV1 GLN 89 HB3 0.14 -0.01 -0.04 -0.04 2.02 2.07 3huzV1 GLN 89 HG2 0.43 0.02 -0.05 -0.04 2.40 2.75 3huzV1 GLN 89 HG3 0.25 -0.00 -0.02 -0.04 2.39 2.58 3huzV1 GLN 89 HE21 0.08 0.01 0.01 -0.04 6.97 7.02 3huzV1 GLN 89 HE22 0.12 -0.01 -0.01 -0.04 7.69 7.74 3huzV1 PRO 90 HA -0.16 0.29 0.80 -0.51 4.44 4.86 3huzV1 PRO 90 HB2 -0.08 0.03 0.05 -0.04 2.28 2.24 3huzV1 PRO 90 HB3 -0.10 0.04 0.11 -0.04 2.02 2.03 3huzV1 PRO 90 HG2 -0.02 -0.03 0.21 -0.04 2.03 2.15 3huzV1 PRO 90 HG3 -0.06 0.06 0.12 -0.04 2.03 2.12 3huzV1 PRO 90 HD2 -0.03 0.07 0.30 -0.04 3.68 3.98 3huzV1 PRO 90 HD3 -0.09 0.28 0.26 -0.04 3.65 4.05 3huzV1 TYR 91 H -0.34 0.72 0.44 -0.55 8.29 8.56 3huzV1 TYR 91 HA 0.03 0.03 1.01 -0.75 4.56 4.87 3huzV1 TYR 91 HB2 0.04 -0.19 0.11 -0.04 3.06 2.98 3huzV1 TYR 91 HB3 0.04 0.09 -0.17 -0.04 2.98 2.90 3huzV1 TYR 91 HD2 0.05 0.04 -0.47 -0.04 7.15 6.72 3huzV1 TYR 91 HE2 0.03 0.03 -0.25 -0.04 6.85 6.62 3huzV1 THR 92 H 0.26 0.04 0.14 -0.55 8.28 8.17 3huzV1 THR 92 HA 0.33 0.43 0.99 -0.75 4.39 5.38 3huzV1 THR 92 HB 0.12 0.08 -0.04 -0.04 4.32 4.43 3huzV1 THR 92 HG23 0.30 0.04 -0.02 -0.04 1.22 1.50 3huzV1 GLU 93 H 0.14 0.34 0.13 -0.55 8.60 8.67 3huzV1 GLU 93 HA -0.04 0.33 0.99 -0.75 4.29 4.81 3huzV1 GLU 93 HB2 0.08 -0.10 0.04 -0.04 2.09 2.07 3huzV1 GLU 93 HB3 -0.00 0.03 0.03 -0.04 1.99 2.01 3huzV1 GLU 93 HG2 -0.10 0.30 -0.07 -0.04 2.34 2.43 3huzV1 GLU 93 HG3 -0.26 -0.15 -0.16 -0.04 2.34 1.73 3huzV1 LEU 94 H -0.02 0.24 0.18 -0.55 8.37 8.22 3huzV1 LEU 94 HA -0.02 0.18 0.55 -0.75 4.35 4.31 3huzV1 LEU 94 HB2 -0.04 -0.07 -0.06 -0.04 1.64 1.44 3huzV1 LEU 94 HB3 -0.03 -0.07 -0.16 -0.04 1.64 1.34 3huzV1 LEU 94 HG -0.02 -0.01 -0.18 -0.04 1.64 1.39 3huzV1 LEU 94 HD13 -0.06 -0.00 -0.11 -0.04 0.93 0.72 3huzV1 LEU 94 HD23 -0.01 0.03 -0.30 -0.04 0.89 0.57 3huzV1 LEU 95 H -0.02 0.21 -0.18 -0.55 8.37 7.84 3huzV1 LEU 95 HA -0.01 0.24 0.57 -0.75 4.35 4.39 3huzV1 LEU 95 HB2 -0.01 0.04 -0.18 -0.04 1.64 1.44 3huzV1 LEU 95 HB3 -0.01 -0.09 0.16 -0.04 1.64 1.66 3huzV1 LEU 95 HG -0.01 0.08 -0.02 -0.04 1.64 1.65 3huzV1 LEU 95 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 3huzV1 LEU 95 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 3huzV1 ILE 96 H -0.02 0.02 -0.14 -0.55 8.25 7.57 3huzV1 ILE 96 HA -0.02 -0.09 0.35 -0.75 4.18 3.67 3huzV1 ILE 96 HB -0.01 -0.08 0.05 -0.04 1.89 1.82 3huzV1 ILE 96 HG12 -0.02 -0.15 0.04 -0.04 1.49 1.32 3huzV1 ILE 96 HG13 -0.01 -0.07 0.02 -0.04 1.21 1.11 3huzV1 ILE 96 HG23 -0.01 0.08 -0.37 -0.04 0.93 0.59 3huzV1 ILE 96 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.72 3huzV1 LYS 97 H -0.01 0.51 0.54 -0.55 8.42 8.90 3huzV1 LYS 97 HA -0.00 0.18 0.91 -0.75 4.32 4.65 3huzV1 LYS 97 HB2 -0.01 -0.03 -0.23 -0.04 1.87 1.57 3huzV1 LYS 97 HB3 -0.00 -0.04 0.08 -0.04 1.79 1.79 3huzV1 LYS 97 HG2 -0.01 -0.22 0.07 -0.04 1.46 1.26 3huzV1 LYS 97 HG3 -0.01 -0.07 -0.05 -0.04 1.46 1.29 3huzV1 LYS 97 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.64 3huzV1 LYS 97 HD3 -0.01 0.16 0.09 -0.04 1.68 1.88 3huzV1 LYS 97 HE2 -0.01 0.04 0.05 -0.04 2.99 3.04 3huzV1 LYS 97 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 3huzV1 GLU 98 H -0.00 0.10 0.25 -0.55 8.60 8.40 3huzV1 GLU 98 HA 0.00 0.27 1.11 -0.75 4.29 4.92 3huzV1 GLU 98 HB2 0.00 -0.06 0.06 -0.04 2.09 2.05 3huzV1 GLU 98 HB3 0.00 0.09 0.02 -0.04 1.99 2.05 3huzV1 GLU 98 HG2 -0.00 -0.05 0.16 -0.04 2.34 2.41 3huzV1 GLU 98 HG3 -0.00 -0.05 0.14 -0.04 2.34 2.39 3huzV1 ILE 99 H 0.01 0.23 0.11 -0.55 8.25 8.05 3huzV1 ILE 99 HA 0.01 0.13 0.44 -0.75 4.18 4.00 3huzV1 ILE 99 HB 0.02 -0.01 0.08 -0.04 1.89 1.95 3huzV1 ILE 99 HG12 0.02 -0.09 -0.09 -0.04 1.49 1.28 3huzV1 ILE 99 HG13 0.02 0.03 0.02 -0.04 1.21 1.24 3huzV1 ILE 99 HG23 0.01 0.06 -0.10 -0.04 0.93 0.85 3huzV1 ILE 99 HD13 0.01 -0.00 0.03 -0.04 0.88 0.87 3huzV1 ARG 100 H 0.00 0.05 -0.88 -0.55 8.46 7.09 3huzV1 ARG 100 HA 0.01 -0.04 0.27 -0.75 4.34 3.83 3huzV1 ARG 100 HB2 0.00 0.01 0.06 -0.04 1.90 1.94 3huzV1 ARG 100 HB3 0.00 -0.09 0.05 -0.04 1.80 1.73 3huzV1 ARG 100 HG2 0.00 -0.07 0.04 -0.04 1.67 1.60 3huzV1 ARG 100 HG3 0.00 0.21 0.14 -0.04 1.67 1.99 3huzV1 ARG 100 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 3huzV1 ARG 100 HD3 0.00 -0.05 0.01 -0.04 3.22 3.13 3huzV1 GLY 101 H 0.01 0.48 0.38 -0.55 8.43 8.76 3huzV1 GLY 101 HA2 0.01 0.03 0.46 -0.51 4.01 4.00 3huzV1 GLY 101 HA3 0.02 0.03 0.13 -0.51 4.01 3.68