============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 24 0.900 20.105 -10.691 35.901 -99.200 -91.000 PHE 30 1.000 34.415 -9.958 38.003 -99.200 -91.000 TRP 44 1.040 35.989 -3.373 42.468 -99.200 -91.000 TRP6 44 1.020 34.565 -5.161 41.856 -99.200 -91.000 TYR 66 0.840 25.357 0.852 27.666 -99.200 -91.000 HIS 104 0.900 24.908 13.200 37.193 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zv3A1 MET 1 HA 0.08 -0.15 0.24 -0.75 4.52 3.94 2zv3A1 MET 1 HB2 0.28 0.00 -0.08 -0.04 2.15 2.31 2zv3A1 MET 1 HB3 0.15 -0.00 -0.11 -0.04 2.03 2.03 2zv3A1 MET 1 HG2 0.06 -0.13 -0.19 -0.04 2.63 2.33 2zv3A1 MET 1 HG3 0.09 0.00 -0.04 -0.04 2.56 2.58 2zv3A1 MET 1 HE3 -0.02 -0.01 -0.29 -0.04 2.10 1.74 2zv3A1 LYS 2 H 0.03 0.47 0.26 -0.55 8.42 8.64 2zv3A1 LYS 2 HA 0.47 0.24 0.51 -0.75 4.32 4.78 2zv3A1 LYS 2 HB2 0.16 0.04 -0.03 -0.04 1.87 1.99 2zv3A1 LYS 2 HB3 0.14 0.12 -0.26 -0.04 1.79 1.75 2zv3A1 LYS 2 HG2 0.05 -0.13 -0.16 -0.04 1.46 1.18 2zv3A1 LYS 2 HG3 0.03 -0.01 -0.43 -0.04 1.46 1.01 2zv3A1 LYS 2 HD2 0.06 0.04 -0.20 -0.04 1.69 1.55 2zv3A1 LYS 2 HD3 0.06 0.02 -0.14 -0.04 1.68 1.57 2zv3A1 LYS 2 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.88 2zv3A1 LYS 2 HE3 0.02 -0.03 -0.18 -0.04 2.99 2.76 2zv3A1 MET 3 H 0.22 0.61 0.30 -0.55 8.47 9.05 2zv3A1 MET 3 HA -0.14 0.23 1.00 -0.75 4.52 4.85 2zv3A1 MET 3 HB2 -0.50 -0.04 -0.19 -0.04 2.15 1.38 2zv3A1 MET 3 HB3 0.15 0.05 0.04 -0.04 2.03 2.23 2zv3A1 MET 3 HG2 0.01 -0.07 -0.49 -0.04 2.63 2.04 2zv3A1 MET 3 HG3 -0.11 0.10 -0.39 -0.04 2.56 2.13 2zv3A1 MET 3 HE3 -0.27 0.07 -0.24 -0.04 2.10 1.61 2zv3A1 VAL 4 H -0.02 0.72 0.34 -0.55 8.24 8.72 2zv3A1 VAL 4 HA 0.03 0.21 1.11 -0.75 4.13 4.73 2zv3A1 VAL 4 HB -0.00 -0.04 0.08 -0.04 2.12 2.11 2zv3A1 VAL 4 HG13 0.00 0.00 -0.21 -0.04 0.97 0.72 2zv3A1 VAL 4 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.70 2zv3A1 VAL 5 H 0.02 0.72 0.39 -0.55 8.24 8.82 2zv3A1 VAL 5 HA 0.02 0.17 1.05 -0.75 4.13 4.62 2zv3A1 VAL 5 HB 0.02 -0.06 0.15 -0.04 2.12 2.18 2zv3A1 VAL 5 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 2zv3A1 VAL 5 HG23 0.05 0.01 -0.16 -0.04 0.95 0.81 2zv3A1 VAL 6 H 0.02 0.84 0.31 -0.55 8.24 8.86 2zv3A1 VAL 6 HA -0.00 0.24 0.80 -0.75 4.13 4.42 2zv3A1 VAL 6 HB 0.02 -0.12 0.13 -0.04 2.12 2.11 2zv3A1 VAL 6 HG13 0.00 -0.01 -0.27 -0.04 0.97 0.66 2zv3A1 VAL 6 HG23 0.01 0.03 -0.25 -0.04 0.95 0.70 2zv3A1 ILE 7 H -0.00 0.76 0.40 -0.55 8.25 8.85 2zv3A1 ILE 7 HA 0.00 0.18 1.13 -0.75 4.18 4.74 2zv3A1 ILE 7 HB -0.00 0.01 0.09 -0.04 1.89 1.95 2zv3A1 ILE 7 HG12 0.00 0.05 -0.18 -0.04 1.49 1.32 2zv3A1 ILE 7 HG13 -0.00 -0.01 -0.05 -0.04 1.21 1.10 2zv3A1 ILE 7 HG23 -0.00 0.03 -0.08 -0.04 0.93 0.83 2zv3A1 ILE 7 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.77 2zv3A1 ARG 8 H -0.00 0.49 0.32 -0.55 8.46 8.71 2zv3A1 ARG 8 HA 0.00 0.08 0.65 -0.75 4.34 4.31 2zv3A1 ARG 8 HB2 0.00 0.15 0.25 -0.04 1.90 2.26 2zv3A1 ARG 8 HB3 0.00 -0.20 0.01 -0.04 1.80 1.57 2zv3A1 ARG 8 HG2 0.00 -0.08 -0.12 -0.04 1.67 1.44 2zv3A1 ARG 8 HG3 0.00 0.07 -0.09 -0.04 1.67 1.62 2zv3A1 ARG 8 HD2 -0.00 -0.05 -0.04 -0.04 3.22 3.09 2zv3A1 ARG 8 HD3 -0.00 0.27 0.15 -0.04 3.22 3.59 2zv3A1 ASN 9 H 0.00 0.51 0.41 -0.55 8.53 8.91 2zv3A1 ASN 9 HA -0.00 0.19 0.90 -0.75 4.76 5.09 2zv3A1 ASN 9 HB2 -0.00 0.06 0.05 -0.04 2.88 2.95 2zv3A1 ASN 9 HB3 -0.00 0.02 0.06 -0.04 2.79 2.83 2zv3A1 ASN 9 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 2zv3A1 ASN 9 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 2zv3A1 ASP 10 H 0.00 0.03 -0.02 -0.55 8.40 7.87 2zv3A1 ASP 10 HA 0.00 0.24 0.71 -0.75 4.63 4.83 2zv3A1 ASP 10 HB2 0.00 0.06 0.12 -0.04 2.71 2.85 2zv3A1 ASP 10 HB3 0.00 0.10 0.03 -0.04 2.70 2.80 2zv3A1 LEU 11 H 0.00 0.06 -0.30 -0.55 8.37 7.59 2zv3A1 LEU 11 HA 0.00 0.21 0.58 -0.75 4.35 4.39 2zv3A1 LEU 11 HB2 0.00 0.00 -0.01 -0.04 1.64 1.59 2zv3A1 LEU 11 HB3 0.00 0.04 -0.01 -0.04 1.64 1.63 2zv3A1 LEU 11 HG 0.00 -0.15 -0.11 -0.04 1.64 1.34 2zv3A1 LEU 11 HD13 0.00 0.04 -0.03 -0.04 0.93 0.90 2zv3A1 LEU 11 HD23 0.00 0.03 -0.05 -0.04 0.89 0.83 2zv3A1 GLY 12 H 0.00 0.12 -0.34 -0.55 8.43 7.66 2zv3A1 GLY 12 HA2 -0.00 0.07 0.20 -0.51 4.01 3.77 2zv3A1 GLY 12 HA3 0.00 0.12 0.41 -0.51 4.01 4.03 2zv3A1 MET 13 H -0.00 -0.02 -0.21 -0.55 8.47 7.69 2zv3A1 MET 13 HA -0.00 0.06 0.39 -0.75 4.52 4.21 2zv3A1 MET 13 HB2 -0.00 0.04 0.04 -0.04 2.15 2.18 2zv3A1 MET 13 HB3 -0.01 -0.05 -0.07 -0.04 2.03 1.86 2zv3A1 MET 13 HG2 0.00 0.03 -0.07 -0.04 2.63 2.55 2zv3A1 MET 13 HG3 -0.00 -0.06 -0.10 -0.04 2.56 2.36 2zv3A1 MET 13 HE3 -0.00 0.02 0.09 -0.04 2.10 2.17 2zv3A1 GLY 14 H -0.00 0.06 0.17 -0.55 8.43 8.11 2zv3A1 GLY 14 HA2 -0.00 0.22 0.51 -0.51 4.01 4.23 2zv3A1 GLY 14 HA3 -0.00 0.00 0.37 -0.51 4.01 3.87 2zv3A1 LYS 15 H -0.01 0.21 0.16 -0.55 8.42 8.23 2zv3A1 LYS 15 HA -0.01 0.14 0.38 -0.75 4.32 4.08 2zv3A1 LYS 15 HB2 -0.01 -0.05 0.14 -0.04 1.87 1.91 2zv3A1 LYS 15 HB3 -0.01 0.07 0.03 -0.04 1.79 1.84 2zv3A1 LYS 15 HG2 -0.01 0.06 0.06 -0.04 1.46 1.53 2zv3A1 LYS 15 HG3 -0.01 -0.03 0.13 -0.04 1.46 1.51 2zv3A1 LYS 15 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2zv3A1 LYS 15 HD3 -0.01 0.03 0.02 -0.04 1.68 1.69 2zv3A1 LYS 15 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 2zv3A1 LYS 15 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 2zv3A1 GLY 16 H -0.01 0.10 -0.08 -0.55 8.43 7.90 2zv3A1 GLY 16 HA2 -0.02 0.12 0.37 -0.51 4.01 3.98 2zv3A1 GLY 16 HA3 -0.01 0.08 0.27 -0.51 4.01 3.84 2zv3A1 LYS 17 H -0.01 0.06 -0.37 -0.55 8.42 7.55 2zv3A1 LYS 17 HA -0.02 0.08 0.45 -0.75 4.32 4.08 2zv3A1 LYS 17 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.89 2zv3A1 LYS 17 HB3 -0.01 0.04 0.05 -0.04 1.79 1.83 2zv3A1 LYS 17 HG2 -0.01 -0.00 -0.14 -0.04 1.46 1.27 2zv3A1 LYS 17 HG3 0.00 -0.00 0.05 -0.04 1.46 1.47 2zv3A1 LYS 17 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 2zv3A1 LYS 17 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2zv3A1 LYS 17 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2zv3A1 LYS 17 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2zv3A1 MET 18 H -0.02 0.58 -0.18 -0.55 8.47 8.30 2zv3A1 MET 18 HA -0.02 0.01 0.43 -0.75 4.52 4.18 2zv3A1 MET 18 HB2 -0.01 0.11 0.08 -0.04 2.15 2.28 2zv3A1 MET 18 HB3 -0.01 -0.02 -0.02 -0.04 2.03 1.94 2zv3A1 MET 18 HG2 -0.01 -0.06 -0.03 -0.04 2.63 2.50 2zv3A1 MET 18 HG3 -0.01 0.22 -0.18 -0.04 2.56 2.55 2zv3A1 MET 18 HE3 -0.01 -0.01 -0.12 -0.04 2.10 1.92 2zv3A1 VAL 19 H -0.03 0.46 -0.25 -0.55 8.24 7.87 2zv3A1 VAL 19 HA -0.03 0.06 0.37 -0.75 4.13 3.77 2zv3A1 VAL 19 HB -0.03 0.08 0.12 -0.04 2.12 2.24 2zv3A1 VAL 19 HG13 -0.03 -0.00 -0.07 -0.04 0.97 0.82 2zv3A1 VAL 19 HG23 -0.02 0.10 0.02 -0.04 0.95 1.02 2zv3A1 ALA 20 H -0.07 0.43 -0.14 -0.55 8.40 8.08 2zv3A1 ALA 20 HA -0.19 0.07 0.42 -0.75 4.34 3.89 2zv3A1 ALA 20 HB3 -0.12 0.01 0.10 -0.04 1.41 1.36 2zv3A1 GLN 21 H -0.11 0.72 -0.06 -0.55 8.47 8.47 2zv3A1 GLN 21 HA -0.11 0.01 0.37 -0.75 4.36 3.88 2zv3A1 GLN 21 HB2 -0.03 0.07 0.11 -0.04 2.15 2.26 2zv3A1 GLN 21 HB3 0.01 -0.09 -0.10 -0.04 2.02 1.80 2zv3A1 GLN 21 HG2 -0.02 0.17 0.09 -0.04 2.40 2.61 2zv3A1 GLN 21 HG3 0.01 -0.05 -0.04 -0.04 2.39 2.27 2zv3A1 GLN 21 HE21 0.17 -0.01 -0.03 -0.04 6.97 7.06 2zv3A1 GLN 21 HE22 0.05 0.01 -0.03 -0.04 7.69 7.68 2zv3A1 GLY 22 H -0.05 0.70 -0.07 -0.55 8.43 8.46 2zv3A1 GLY 22 HA2 -0.00 -0.01 0.43 -0.51 4.01 3.92 2zv3A1 GLY 22 HA3 -0.02 0.12 0.24 -0.51 4.01 3.84 2zv3A1 GLY 23 H -0.11 0.38 -0.60 -0.55 8.43 7.55 2zv3A1 GLY 23 HA2 -0.02 -0.02 0.35 -0.51 4.01 3.82 2zv3A1 GLY 23 HA3 -0.10 0.11 0.31 -0.51 4.01 3.81 2zv3A1 HIS 24 H -0.26 0.48 -0.11 -0.55 8.41 7.98 2zv3A1 HIS 24 HA 0.02 0.02 0.41 -0.75 4.63 4.32 2zv3A1 HIS 24 HB2 0.00 0.07 0.07 -0.04 3.26 3.36 2zv3A1 HIS 24 HB3 0.01 -0.04 0.00 -0.04 3.20 3.12 2zv3A1 HIS 24 HD2 -0.00 -0.08 -0.04 -0.04 6.97 6.80 2zv3A1 HIS 24 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.66 2zv3A1 ALA 25 H 0.07 0.45 -0.35 -0.55 8.40 8.03 2zv3A1 ALA 25 HA 0.06 -0.04 0.21 -0.75 4.34 3.81 2zv3A1 ALA 25 HB3 0.03 0.02 -0.19 -0.04 1.41 1.23 2zv3A1 ILE 26 H 0.05 0.73 -0.16 -0.55 8.25 8.31 2zv3A1 ILE 26 HA 0.06 0.01 0.28 -0.75 4.18 3.78 2zv3A1 ILE 26 HB 0.05 0.09 0.12 -0.04 1.89 2.11 2zv3A1 ILE 26 HG12 0.08 -0.03 -0.09 -0.04 1.49 1.41 2zv3A1 ILE 26 HG13 0.04 0.06 -0.03 -0.04 1.21 1.23 2zv3A1 ILE 26 HG23 0.10 -0.01 -0.19 -0.04 0.93 0.79 2zv3A1 ILE 26 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.68 2zv3A1 ILE 27 H 0.08 0.55 -0.13 -0.55 8.25 8.20 2zv3A1 ILE 27 HA 0.15 0.01 0.36 -0.75 4.18 3.94 2zv3A1 ILE 27 HB 0.11 0.10 0.14 -0.04 1.89 2.20 2zv3A1 ILE 27 HG12 0.06 0.10 0.07 -0.04 1.49 1.67 2zv3A1 ILE 27 HG13 0.08 -0.04 0.00 -0.04 1.21 1.21 2zv3A1 ILE 27 HG23 0.11 -0.02 -0.16 -0.04 0.93 0.82 2zv3A1 ILE 27 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.86 2zv3A1 GLU 28 H 0.09 0.55 -0.23 -0.55 8.60 8.47 2zv3A1 GLU 28 HA 0.07 0.00 0.42 -0.75 4.29 4.03 2zv3A1 GLU 28 HB2 0.05 0.08 0.08 -0.04 2.09 2.26 2zv3A1 GLU 28 HB3 0.04 -0.03 -0.01 -0.04 1.99 1.95 2zv3A1 GLU 28 HG2 0.06 0.14 0.06 -0.04 2.34 2.55 2zv3A1 GLU 28 HG3 0.02 -0.06 -0.03 -0.04 2.34 2.23 2zv3A1 ALA 29 H 0.07 0.59 -0.19 -0.55 8.40 8.32 2zv3A1 ALA 29 HA 0.01 0.03 0.30 -0.75 4.34 3.94 2zv3A1 ALA 29 HB3 0.00 0.05 -0.12 -0.04 1.41 1.30 2zv3A1 PHE 30 H 0.18 0.62 -0.12 -0.55 8.34 8.45 2zv3A1 PHE 30 HA -0.14 0.03 0.43 -0.75 4.62 4.20 2zv3A1 PHE 30 HB2 0.05 0.02 0.07 -0.04 3.15 3.25 2zv3A1 PHE 30 HB3 0.05 0.12 0.18 -0.04 3.06 3.36 2zv3A1 PHE 30 HD2 0.11 0.03 -0.02 -0.04 7.28 7.36 2zv3A1 PHE 30 HE2 0.19 -0.01 -0.06 -0.04 7.38 7.47 2zv3A1 PHE 30 HZ 0.11 -0.02 -0.05 -0.04 7.32 7.32 2zv3A1 LEU 31 H 0.13 0.61 -0.16 -0.55 8.37 8.41 2zv3A1 LEU 31 HA -0.25 -0.03 0.40 -0.75 4.35 3.72 2zv3A1 LEU 31 HB2 0.04 0.09 0.14 -0.04 1.64 1.87 2zv3A1 LEU 31 HB3 -0.01 -0.06 0.00 -0.04 1.64 1.54 2zv3A1 LEU 31 HG 0.24 0.17 0.08 -0.04 1.64 2.08 2zv3A1 LEU 31 HD13 0.08 -0.03 -0.04 -0.04 0.93 0.90 2zv3A1 LEU 31 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 2zv3A1 ASP 32 H -0.02 0.56 -0.24 -0.55 8.40 8.15 2zv3A1 ASP 32 HA -0.04 -0.03 0.40 -0.75 4.63 4.21 2zv3A1 ASP 32 HB2 0.00 0.17 0.24 -0.04 2.71 3.08 2zv3A1 ASP 32 HB3 -0.03 0.06 0.20 -0.04 2.70 2.89 2zv3A1 ALA 33 H -0.11 0.75 -0.16 -0.55 8.40 8.33 2zv3A1 ALA 33 HA -0.09 0.00 0.43 -0.75 4.34 3.93 2zv3A1 ALA 33 HB3 -0.16 0.02 0.02 -0.04 1.41 1.24 2zv3A1 LYS 34 H -0.31 0.79 -0.02 -0.55 8.42 8.33 2zv3A1 LYS 34 HA -0.17 -0.09 0.23 -0.75 4.32 3.54 2zv3A1 LYS 34 HB2 -0.73 0.12 0.11 -0.04 1.87 1.33 2zv3A1 LYS 34 HB3 -0.32 0.06 0.08 -0.04 1.79 1.57 2zv3A1 LYS 34 HG2 -0.14 -0.01 -0.06 -0.04 1.46 1.21 2zv3A1 LYS 34 HG3 -0.17 -0.08 0.07 -0.04 1.46 1.24 2zv3A1 LYS 34 HD2 -0.69 0.02 -0.04 -0.04 1.69 0.93 2zv3A1 LYS 34 HD3 -0.22 0.00 -0.04 -0.04 1.68 1.38 2zv3A1 LYS 34 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 2zv3A1 LYS 34 HE3 0.11 -0.01 -0.03 -0.04 2.99 3.02 2zv3A1 ARG 35 H -0.12 0.57 -0.31 -0.55 8.46 8.04 2zv3A1 ARG 35 HA -0.06 -0.01 0.44 -0.75 4.34 3.96 2zv3A1 ARG 35 HB2 -0.05 0.17 0.10 -0.04 1.90 2.08 2zv3A1 ARG 35 HB3 -0.04 -0.08 0.08 -0.04 1.80 1.72 2zv3A1 ARG 35 HG2 -0.04 -0.09 0.03 -0.04 1.67 1.54 2zv3A1 ARG 35 HG3 -0.07 -0.03 0.03 -0.04 1.67 1.56 2zv3A1 ARG 35 HD2 -0.04 0.14 -0.14 -0.04 3.22 3.14 2zv3A1 ARG 35 HD3 -0.03 -0.06 -0.01 -0.04 3.22 3.08 2zv3A1 LYS 36 H -0.07 0.36 -0.43 -0.55 8.42 7.72 2zv3A1 LYS 36 HA -0.03 0.13 0.94 -0.75 4.32 4.60 2zv3A1 LYS 36 HB2 -0.05 0.05 0.18 -0.04 1.87 2.00 2zv3A1 LYS 36 HB3 -0.04 -0.07 0.06 -0.04 1.79 1.70 2zv3A1 LYS 36 HG2 -0.03 -0.06 -0.03 -0.04 1.46 1.29 2zv3A1 LYS 36 HG3 -0.05 0.14 -0.03 -0.04 1.46 1.48 2zv3A1 LYS 36 HD2 -0.05 -0.01 -0.06 -0.04 1.69 1.53 2zv3A1 LYS 36 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 2zv3A1 LYS 36 HE2 -0.03 -0.06 -0.02 -0.04 2.99 2.84 2zv3A1 LYS 36 HE3 -0.03 0.04 0.01 -0.04 2.99 2.97 2zv3A1 ASN 37 H -0.06 0.73 0.09 -0.55 8.53 8.75 2zv3A1 ASN 37 HA -0.02 0.16 0.82 -0.75 4.76 4.97 2zv3A1 ASN 37 HB2 -0.03 0.11 -0.06 -0.04 2.88 2.87 2zv3A1 ASN 37 HB3 -0.04 0.02 0.21 -0.04 2.79 2.95 2zv3A1 ASN 37 HD21 -0.00 -0.02 0.04 -0.04 7.03 7.01 2zv3A1 ASN 37 HD22 -0.01 0.09 0.05 -0.04 7.74 7.83 2zv3A1 PRO 38 HA -0.04 0.04 0.50 -0.51 4.44 4.43 2zv3A1 PRO 38 HB2 -0.01 -0.03 0.01 -0.04 2.28 2.21 2zv3A1 PRO 38 HB3 -0.03 0.20 0.16 -0.04 2.02 2.30 2zv3A1 PRO 38 HG2 -0.01 -0.11 0.08 -0.04 2.03 1.96 2zv3A1 PRO 38 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 2zv3A1 PRO 38 HD2 -0.02 0.12 0.07 -0.04 3.68 3.80 2zv3A1 PRO 38 HD3 -0.03 0.37 -0.09 -0.04 3.65 3.85 2zv3A1 ARG 39 H 0.00 0.17 -0.22 -0.55 8.46 7.86 2zv3A1 ARG 39 HA 0.03 0.09 0.45 -0.75 4.34 4.16 2zv3A1 ARG 39 HB2 0.01 0.01 0.04 -0.04 1.90 1.93 2zv3A1 ARG 39 HB3 0.02 0.02 0.04 -0.04 1.80 1.84 2zv3A1 ARG 39 HG2 0.01 0.01 0.01 -0.04 1.67 1.65 2zv3A1 ARG 39 HG3 0.00 0.03 0.06 -0.04 1.67 1.72 2zv3A1 ARG 39 HD2 0.01 0.02 0.02 -0.04 3.22 3.22 2zv3A1 ARG 39 HD3 0.01 0.02 0.02 -0.04 3.22 3.22 2zv3A1 ALA 40 H 0.01 0.24 -0.18 -0.55 8.40 7.92 2zv3A1 ALA 40 HA 0.05 0.04 0.45 -0.75 4.34 4.13 2zv3A1 ALA 40 HB3 0.01 0.05 0.07 -0.04 1.41 1.49 2zv3A1 VAL 41 H 0.03 0.42 -0.17 -0.55 8.24 7.97 2zv3A1 VAL 41 HA 0.19 0.03 0.37 -0.75 4.13 3.97 2zv3A1 VAL 41 HB 0.02 0.10 0.10 -0.04 2.12 2.30 2zv3A1 VAL 41 HG13 0.19 -0.01 -0.04 -0.04 0.97 1.06 2zv3A1 VAL 41 HG23 -0.11 0.07 -0.17 -0.04 0.95 0.70 2zv3A1 ASP 42 H 0.10 0.47 -0.26 -0.55 8.40 8.16 2zv3A1 ASP 42 HA 0.14 0.02 0.39 -0.75 4.63 4.42 2zv3A1 ASP 42 HB2 0.06 0.15 0.19 -0.04 2.71 3.07 2zv3A1 ASP 42 HB3 0.06 -0.05 0.00 -0.04 2.70 2.67 2zv3A1 GLU 43 H 0.11 0.39 -0.24 -0.55 8.60 8.31 2zv3A1 GLU 43 HA 0.07 -0.01 0.41 -0.75 4.29 4.02 2zv3A1 GLU 43 HB2 0.07 -0.01 0.12 -0.04 2.09 2.23 2zv3A1 GLU 43 HB3 0.11 0.17 0.19 -0.04 1.99 2.41 2zv3A1 GLU 43 HG2 0.11 0.05 -0.25 -0.04 2.34 2.20 2zv3A1 GLU 43 HG3 0.06 -0.04 0.01 -0.04 2.34 2.33 2zv3A1 TRP 44 H 0.32 0.52 -0.17 -0.55 7.97 8.10 2zv3A1 TRP 44 HA 0.03 0.05 0.31 -0.75 4.62 4.26 2zv3A1 TRP 44 HB2 0.05 -0.03 -0.00 -0.04 3.23 3.21 2zv3A1 TRP 44 HB3 0.08 0.16 0.12 -0.04 3.23 3.56 2zv3A1 TRP 44 HD1 0.03 0.10 -0.39 -0.04 7.22 6.92 2zv3A1 TRP 44 HE1 0.02 0.47 -0.19 -0.04 10.20 10.46 2zv3A1 TRP 44 HE3 0.19 0.09 -0.04 -0.04 7.59 7.79 2zv3A1 TRP 44 HZ2 0.01 0.09 -0.24 -0.04 7.44 7.26 2zv3A1 TRP 44 HZ3 -0.00 -0.03 -0.06 -0.04 7.13 7.00 2zv3A1 TRP 44 HH2 -0.05 -0.03 -0.10 -0.04 7.19 6.97 2zv3A1 LEU 45 H 0.24 0.53 -0.25 -0.55 8.37 8.34 2zv3A1 LEU 45 HA -0.42 -0.02 0.42 -0.75 4.35 3.58 2zv3A1 LEU 45 HB2 0.09 0.15 0.20 -0.04 1.64 2.04 2zv3A1 LEU 45 HB3 -0.03 -0.05 -0.01 -0.04 1.64 1.51 2zv3A1 LEU 45 HG 0.42 0.11 0.03 -0.04 1.64 2.16 2zv3A1 LEU 45 HD13 0.25 -0.03 -0.04 -0.04 0.93 1.07 2zv3A1 LEU 45 HD23 -0.20 -0.02 -0.02 -0.04 0.89 0.61 2zv3A1 ARG 46 H 0.01 0.58 -0.03 -0.55 8.46 8.47 2zv3A1 ARG 46 HA -0.04 -0.00 0.40 -0.75 4.34 3.95 2zv3A1 ARG 46 HB2 0.01 0.09 0.15 -0.04 1.90 2.12 2zv3A1 ARG 46 HB3 -0.00 -0.06 0.03 -0.04 1.80 1.72 2zv3A1 ARG 46 HG2 0.00 -0.06 0.04 -0.04 1.67 1.62 2zv3A1 ARG 46 HG3 0.03 0.20 0.04 -0.04 1.67 1.89 2zv3A1 ARG 46 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 2zv3A1 ARG 46 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.13 2zv3A1 GLU 47 H -0.04 0.49 -0.23 -0.55 8.60 8.27 2zv3A1 GLU 47 HA -0.04 0.07 0.59 -0.75 4.29 4.16 2zv3A1 GLU 47 HB2 -0.01 0.06 0.07 -0.04 2.09 2.17 2zv3A1 GLU 47 HB3 -0.00 -0.06 0.18 -0.04 1.99 2.07 2zv3A1 GLU 47 HG2 0.01 -0.08 -0.01 -0.04 2.34 2.22 2zv3A1 GLU 47 HG3 0.03 0.35 0.10 -0.04 2.34 2.77 2zv3A1 GLY 48 H -0.19 0.41 -0.51 -0.55 8.43 7.60 2zv3A1 GLY 48 HA2 -0.18 -0.00 0.26 -0.51 4.01 3.58 2zv3A1 GLY 48 HA3 -0.14 0.13 0.83 -0.51 4.01 4.32 2zv3A1 GLN 49 H -0.61 0.59 0.12 -0.55 8.47 8.03 2zv3A1 GLN 49 HA -2.73 0.01 0.14 -0.75 4.36 1.03 2zv3A1 GLN 49 HB2 -2.01 -0.05 0.05 -0.04 2.15 0.10 2zv3A1 GLN 49 HB3 -1.49 -0.04 -0.07 -0.04 2.02 0.38 2zv3A1 GLN 49 HG2 -0.45 -0.07 -0.66 -0.04 2.40 1.18 2zv3A1 GLN 49 HG3 -0.42 0.10 -0.07 -0.04 2.39 1.96 2zv3A1 GLN 49 HE21 -0.22 -0.05 -0.05 -0.04 6.97 6.61 2zv3A1 GLN 49 HE22 -0.28 0.05 -0.07 -0.04 7.69 7.35 2zv3A1 LYS 50 H -0.19 0.12 -0.24 -0.55 8.42 7.55 2zv3A1 LYS 50 HA 0.01 0.05 0.37 -0.75 4.32 3.99 2zv3A1 LYS 50 HB2 0.03 0.05 0.07 -0.04 1.87 1.98 2zv3A1 LYS 50 HB3 0.19 0.11 0.17 -0.04 1.79 2.22 2zv3A1 LYS 50 HG2 0.11 -0.06 -0.27 -0.04 1.46 1.20 2zv3A1 LYS 50 HG3 0.05 0.00 0.04 -0.04 1.46 1.51 2zv3A1 LYS 50 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 2zv3A1 LYS 50 HD3 0.08 0.01 -0.04 -0.04 1.68 1.69 2zv3A1 LYS 50 HE2 0.05 -0.04 -0.09 -0.04 2.99 2.86 2zv3A1 LYS 50 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2zv3A1 LYS 51 H 0.09 0.22 0.28 -0.55 8.42 8.45 2zv3A1 LYS 51 HA 0.20 0.31 0.95 -0.75 4.32 5.03 2zv3A1 LYS 51 HB2 0.09 -0.05 0.08 -0.04 1.87 1.94 2zv3A1 LYS 51 HB3 0.11 -0.07 -0.03 -0.04 1.79 1.77 2zv3A1 LYS 51 HG2 0.40 -0.01 -0.12 -0.04 1.46 1.69 2zv3A1 LYS 51 HG3 0.25 0.35 -0.22 -0.04 1.46 1.81 2zv3A1 LYS 51 HD2 0.08 -0.05 -0.04 -0.04 1.69 1.64 2zv3A1 LYS 51 HD3 0.14 -0.08 -0.09 -0.04 1.68 1.61 2zv3A1 LYS 51 HE2 0.10 -0.08 -0.06 -0.04 2.99 2.90 2zv3A1 LYS 51 HE3 0.41 -0.03 -0.09 -0.04 2.99 3.23 2zv3A1 VAL 52 H 0.07 0.51 0.37 -0.55 8.24 8.64 2zv3A1 VAL 52 HA 0.03 0.15 0.89 -0.75 4.13 4.45 2zv3A1 VAL 52 HB 0.04 -0.02 0.07 -0.04 2.12 2.17 2zv3A1 VAL 52 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.76 2zv3A1 VAL 52 HG23 0.04 0.01 -0.17 -0.04 0.95 0.79 2zv3A1 VAL 53 H 0.02 0.20 0.15 -0.55 8.24 8.05 2zv3A1 VAL 53 HA 0.01 0.27 1.16 -0.75 4.13 4.82 2zv3A1 VAL 53 HB 0.01 -0.02 0.19 -0.04 2.12 2.25 2zv3A1 VAL 53 HG13 0.00 0.00 -0.06 -0.04 0.97 0.88 2zv3A1 VAL 53 HG23 0.02 0.00 -0.10 -0.04 0.95 0.83 2zv3A1 VAL 54 H -0.00 0.59 0.35 -0.55 8.24 8.63 2zv3A1 VAL 54 HA -0.01 0.09 0.95 -0.75 4.13 4.40 2zv3A1 VAL 54 HB -0.05 0.10 -0.04 -0.04 2.12 2.09 2zv3A1 VAL 54 HG13 -0.02 0.00 -0.32 -0.04 0.97 0.59 2zv3A1 VAL 54 HG23 -0.03 -0.02 -0.19 -0.04 0.95 0.67 2zv3A1 LYS 55 H -0.03 0.64 0.24 -0.55 8.42 8.72 2zv3A1 LYS 55 HA -0.01 0.22 1.09 -0.75 4.32 4.87 2zv3A1 LYS 55 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.95 2zv3A1 LYS 55 HB3 -0.01 -0.07 -0.12 -0.04 1.79 1.55 2zv3A1 LYS 55 HG2 -0.01 0.20 -0.28 -0.04 1.46 1.33 2zv3A1 LYS 55 HG3 -0.01 -0.09 -0.23 -0.04 1.46 1.10 2zv3A1 LYS 55 HD2 -0.00 -0.06 -0.08 -0.04 1.69 1.51 2zv3A1 LYS 55 HD3 -0.00 -0.07 -0.06 -0.04 1.68 1.51 2zv3A1 LYS 55 HE2 -0.01 0.21 -0.08 -0.04 2.99 3.08 2zv3A1 LYS 55 HE3 -0.00 -0.07 -0.08 -0.04 2.99 2.79 2zv3A1 VAL 56 H -0.00 0.48 0.30 -0.55 8.24 8.47 2zv3A1 VAL 56 HA -0.00 0.20 0.72 -0.75 4.13 4.29 2zv3A1 VAL 56 HB 0.01 -0.15 -0.01 -0.04 2.12 1.93 2zv3A1 VAL 56 HG13 0.00 0.05 -0.25 -0.04 0.97 0.73 2zv3A1 VAL 56 HG23 0.01 -0.02 -0.22 -0.04 0.95 0.68 2zv3A1 ASN 57 H 0.01 0.19 0.12 -0.55 8.53 8.31 2zv3A1 ASN 57 HA 0.00 0.12 1.06 -0.75 4.76 5.19 2zv3A1 ASN 57 HB2 0.01 0.03 0.09 -0.04 2.88 2.97 2zv3A1 ASN 57 HB3 0.01 0.05 0.18 -0.04 2.79 2.99 2zv3A1 ASN 57 HD21 0.01 0.08 -0.06 -0.04 7.03 7.02 2zv3A1 ASN 57 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 2zv3A1 SER 58 H 0.01 0.24 -0.02 -0.55 8.46 8.14 2zv3A1 SER 58 HA 0.01 0.20 0.52 -0.75 4.49 4.47 2zv3A1 SER 58 HB2 0.01 0.00 0.18 -0.04 3.95 4.10 2zv3A1 SER 58 HB3 0.01 0.27 -0.14 -0.04 3.93 4.03 2zv3A1 GLU 59 H 0.01 0.27 0.18 -0.55 8.60 8.51 2zv3A1 GLU 59 HA 0.01 0.16 0.52 -0.75 4.29 4.22 2zv3A1 GLU 59 HB2 0.00 0.08 0.16 -0.04 2.09 2.29 2zv3A1 GLU 59 HB3 0.01 0.01 0.13 -0.04 1.99 2.09 2zv3A1 GLU 59 HG2 0.00 -0.02 -0.07 -0.04 2.34 2.21 2zv3A1 GLU 59 HG3 -0.00 0.06 0.13 -0.04 2.34 2.49 2zv3A1 LYS 60 H 0.01 0.11 -0.04 -0.55 8.42 7.95 2zv3A1 LYS 60 HA 0.02 0.14 0.39 -0.75 4.32 4.11 2zv3A1 LYS 60 HB2 0.01 0.07 0.09 -0.04 1.87 2.00 2zv3A1 LYS 60 HB3 0.02 -0.05 0.07 -0.04 1.79 1.78 2zv3A1 LYS 60 HG2 0.02 0.00 -0.41 -0.04 1.46 1.03 2zv3A1 LYS 60 HG3 0.02 0.04 -0.01 -0.04 1.46 1.47 2zv3A1 LYS 60 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 2zv3A1 LYS 60 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.59 2zv3A1 LYS 60 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2zv3A1 LYS 60 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.88 2zv3A1 GLU 61 H 0.02 0.01 -0.40 -0.55 8.60 7.69 2zv3A1 GLU 61 HA 0.04 0.13 0.40 -0.75 4.29 4.11 2zv3A1 GLU 61 HB2 0.03 0.03 0.05 -0.04 2.09 2.16 2zv3A1 GLU 61 HB3 0.02 -0.07 0.08 -0.04 1.99 1.98 2zv3A1 GLU 61 HG2 0.04 0.04 -0.16 -0.04 2.34 2.22 2zv3A1 GLU 61 HG3 0.06 0.07 0.05 -0.04 2.34 2.49 2zv3A1 LEU 62 H 0.02 0.32 -0.26 -0.55 8.37 7.91 2zv3A1 LEU 62 HA 0.03 0.04 0.33 -0.75 4.35 4.00 2zv3A1 LEU 62 HB2 0.01 -0.02 0.04 -0.04 1.64 1.62 2zv3A1 LEU 62 HB3 0.01 0.11 0.15 -0.04 1.64 1.86 2zv3A1 LEU 62 HG 0.00 0.00 -0.29 -0.04 1.64 1.32 2zv3A1 LEU 62 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.70 2zv3A1 LEU 62 HD23 -0.02 0.00 -0.29 -0.04 0.89 0.54 2zv3A1 ILE 63 H 0.03 0.56 -0.12 -0.55 8.25 8.17 2zv3A1 ILE 63 HA 0.10 0.03 0.37 -0.75 4.18 3.92 2zv3A1 ILE 63 HB 0.04 0.08 0.13 -0.04 1.89 2.10 2zv3A1 ILE 63 HG12 0.00 -0.02 0.00 -0.04 1.49 1.44 2zv3A1 ILE 63 HG13 0.01 0.12 0.09 -0.04 1.21 1.38 2zv3A1 ILE 63 HG23 0.08 -0.00 -0.10 -0.04 0.93 0.87 2zv3A1 ILE 63 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 2zv3A1 ASP 64 H 0.05 0.47 -0.21 -0.55 8.40 8.17 2zv3A1 ASP 64 HA 0.04 0.02 0.41 -0.75 4.63 4.35 2zv3A1 ASP 64 HB2 0.05 0.04 0.16 -0.04 2.71 2.92 2zv3A1 ASP 64 HB3 0.04 0.01 -0.02 -0.04 2.70 2.69 2zv3A1 ILE 65 H 0.07 0.49 -0.17 -0.55 8.25 8.08 2zv3A1 ILE 65 HA 0.06 0.06 0.34 -0.75 4.18 3.89 2zv3A1 ILE 65 HB 0.07 0.12 0.11 -0.04 1.89 2.15 2zv3A1 ILE 65 HG12 0.07 0.10 0.09 -0.04 1.49 1.70 2zv3A1 ILE 65 HG13 0.03 -0.08 -0.05 -0.04 1.21 1.07 2zv3A1 ILE 65 HG23 0.05 -0.01 -0.24 -0.04 0.93 0.69 2zv3A1 ILE 65 HD13 0.08 -0.01 -0.04 -0.04 0.88 0.87 2zv3A1 TYR 66 H 0.17 0.47 -0.21 -0.55 8.29 8.17 2zv3A1 TYR 66 HA 0.00 0.03 0.40 -0.75 4.56 4.23 2zv3A1 TYR 66 HB2 0.00 -0.01 0.05 -0.04 3.06 3.07 2zv3A1 TYR 66 HB3 0.00 0.08 0.14 -0.04 2.98 3.16 2zv3A1 TYR 66 HD2 0.00 0.04 -0.12 -0.04 7.15 7.03 2zv3A1 TYR 66 HE2 -0.00 0.01 -0.17 -0.04 6.85 6.64 2zv3A1 ASN 67 H 0.09 0.68 -0.06 -0.55 8.53 8.70 2zv3A1 ASN 67 HA -0.20 -0.00 0.38 -0.75 4.76 4.18 2zv3A1 ASN 67 HB2 0.02 0.11 0.18 -0.04 2.88 3.15 2zv3A1 ASN 67 HB3 -0.02 -0.04 -0.01 -0.04 2.79 2.68 2zv3A1 ASN 67 HD21 0.06 -0.06 -0.04 -0.04 7.03 6.95 2zv3A1 ASN 67 HD22 0.04 -0.02 -0.05 -0.04 7.74 7.67 2zv3A1 LYS 68 H -0.02 0.58 -0.24 -0.55 8.42 8.19 2zv3A1 LYS 68 HA -0.04 -0.01 0.38 -0.75 4.32 3.90 2zv3A1 LYS 68 HB2 0.01 0.12 0.14 -0.04 1.87 2.09 2zv3A1 LYS 68 HB3 0.00 0.09 0.08 -0.04 1.79 1.92 2zv3A1 LYS 68 HG2 -0.00 0.00 -0.05 -0.04 1.46 1.37 2zv3A1 LYS 68 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.40 2zv3A1 LYS 68 HD2 0.02 0.04 0.00 -0.04 1.69 1.71 2zv3A1 LYS 68 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2zv3A1 LYS 68 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2zv3A1 LYS 68 HE3 0.01 0.11 -0.01 -0.04 2.99 3.05 2zv3A1 ALA 69 H -0.07 0.46 -0.20 -0.55 8.40 8.03 2zv3A1 ALA 69 HA -0.05 0.00 0.38 -0.75 4.34 3.91 2zv3A1 ALA 69 HB3 -0.07 0.03 0.05 -0.04 1.41 1.37 2zv3A1 ARG 70 H -0.30 0.56 -0.09 -0.55 8.46 8.09 2zv3A1 ARG 70 HA -0.16 0.08 0.40 -0.75 4.34 3.90 2zv3A1 ARG 70 HB2 -0.30 0.07 0.17 -0.04 1.90 1.80 2zv3A1 ARG 70 HB3 -0.17 -0.04 -0.01 -0.04 1.80 1.53 2zv3A1 ARG 70 HG2 -0.91 0.07 -0.01 -0.04 1.67 0.77 2zv3A1 ARG 70 HG3 -0.54 -0.08 -0.03 -0.04 1.67 0.98 2zv3A1 ARG 70 HD2 -0.11 -0.02 0.00 -0.04 3.22 3.05 2zv3A1 ARG 70 HD3 -0.16 0.08 -0.02 -0.04 3.22 3.08 2zv3A1 SER 71 H -0.11 0.64 -0.12 -0.55 8.46 8.33 2zv3A1 SER 71 HA -0.05 0.01 0.40 -0.75 4.49 4.09 2zv3A1 SER 71 HB2 -0.04 -0.08 0.07 -0.04 3.95 3.86 2zv3A1 SER 71 HB3 -0.05 -0.01 0.10 -0.04 3.93 3.93 2zv3A1 GLU 72 H -0.06 0.49 -0.24 -0.55 8.60 8.25 2zv3A1 GLU 72 HA -0.03 0.02 0.56 -0.75 4.29 4.08 2zv3A1 GLU 72 HB2 -0.04 0.10 0.14 -0.04 2.09 2.25 2zv3A1 GLU 72 HB3 -0.03 -0.08 0.07 -0.04 1.99 1.90 2zv3A1 GLU 72 HG2 -0.03 0.07 0.02 -0.04 2.34 2.37 2zv3A1 GLU 72 HG3 -0.02 -0.06 -0.01 -0.04 2.34 2.21 2zv3A1 GLY 73 H -0.06 0.33 -0.56 -0.55 8.43 7.59 2zv3A1 GLY 73 HA2 -0.05 0.05 0.29 -0.51 4.01 3.79 2zv3A1 GLY 73 HA3 -0.04 -0.01 0.33 -0.51 4.01 3.78 2zv3A1 LEU 74 H -0.06 0.43 -0.06 -0.55 8.37 8.14 2zv3A1 LEU 74 HA -0.05 0.12 0.67 -0.75 4.35 4.34 2zv3A1 LEU 74 HB2 -0.05 -0.05 -0.07 -0.04 1.64 1.42 2zv3A1 LEU 74 HB3 -0.05 -0.04 -0.00 -0.04 1.64 1.51 2zv3A1 LEU 74 HG -0.04 0.03 -0.20 -0.04 1.64 1.39 2zv3A1 LEU 74 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 2zv3A1 LEU 74 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.68 2zv3A1 PRO 75 HA -0.04 0.07 0.43 -0.51 4.44 4.38 2zv3A1 PRO 75 HB2 -0.09 0.03 -0.03 -0.04 2.28 2.15 2zv3A1 PRO 75 HB3 -0.07 0.03 -0.09 -0.04 2.02 1.84 2zv3A1 PRO 75 HG2 -0.09 0.10 0.09 -0.04 2.03 2.08 2zv3A1 PRO 75 HG3 -0.06 0.08 0.04 -0.04 2.03 2.04 2zv3A1 PRO 75 HD2 -0.08 -0.01 0.16 -0.04 3.68 3.72 2zv3A1 PRO 75 HD3 -0.06 0.15 0.24 -0.04 3.65 3.94 2zv3A1 CYS 76 H 0.00 0.27 0.29 -0.55 8.50 8.51 2zv3A1 CYS 76 HA 0.02 0.21 0.71 -0.75 4.58 4.76 2zv3A1 CYS 76 HB2 0.10 -0.07 0.22 -0.04 2.97 3.18 2zv3A1 CYS 76 HB3 -0.01 0.06 -0.20 -0.04 2.97 2.78 2zv3A1 SER 77 H 0.15 0.39 0.41 -0.55 8.46 8.86 2zv3A1 SER 77 HA 0.16 0.12 0.65 -0.75 4.49 4.66 2zv3A1 SER 77 HB2 0.03 -0.02 0.01 -0.04 3.95 3.93 2zv3A1 SER 77 HB3 0.05 0.12 -0.43 -0.04 3.93 3.64 2zv3A1 ILE 78 H -0.12 0.31 0.18 -0.55 8.25 8.07 2zv3A1 ILE 78 HA -0.14 0.24 0.99 -0.75 4.18 4.51 2zv3A1 ILE 78 HB -1.07 0.02 -0.07 -0.04 1.89 0.73 2zv3A1 ILE 78 HG12 -0.22 -0.01 -0.19 -0.04 1.49 1.02 2zv3A1 ILE 78 HG13 -0.18 0.06 0.04 -0.04 1.21 1.10 2zv3A1 ILE 78 HG23 -0.66 -0.00 -0.00 -0.04 0.93 0.23 2zv3A1 ILE 78 HD13 -0.23 -0.01 -0.10 -0.04 0.88 0.49 2zv3A1 ILE 79 H -0.06 0.72 0.35 -0.55 8.25 8.72 2zv3A1 ILE 79 HA -0.04 0.21 0.94 -0.75 4.18 4.54 2zv3A1 ILE 79 HB 0.03 -0.16 0.11 -0.04 1.89 1.83 2zv3A1 ILE 79 HG12 0.02 0.04 -0.21 -0.04 1.49 1.30 2zv3A1 ILE 79 HG13 0.10 0.04 -0.16 -0.04 1.21 1.14 2zv3A1 ILE 79 HG23 0.10 0.01 -0.13 -0.04 0.93 0.87 2zv3A1 ILE 79 HD13 0.03 0.06 -0.36 -0.04 0.88 0.57 2zv3A1 ARG 80 H -0.03 0.27 0.20 -0.55 8.46 8.35 2zv3A1 ARG 80 HA -0.02 0.17 0.99 -0.75 4.34 4.73 2zv3A1 ARG 80 HB2 -0.04 -0.02 -0.09 -0.04 1.90 1.71 2zv3A1 ARG 80 HB3 -0.03 -0.00 0.07 -0.04 1.80 1.79 2zv3A1 ARG 80 HG2 -0.02 0.16 -0.27 -0.04 1.67 1.50 2zv3A1 ARG 80 HG3 -0.02 -0.05 -0.22 -0.04 1.67 1.34 2zv3A1 ARG 80 HD2 -0.03 -0.04 -0.11 -0.04 3.22 3.01 2zv3A1 ARG 80 HD3 -0.02 -0.00 -0.11 -0.04 3.22 3.05 2zv3A1 ASP 81 H 0.00 0.70 0.34 -0.55 8.40 8.89 2zv3A1 ASP 81 HA 0.02 0.08 0.68 -0.75 4.63 4.65 2zv3A1 ASP 81 HB2 0.03 -0.05 0.07 -0.04 2.71 2.71 2zv3A1 ASP 81 HB3 0.01 0.03 0.12 -0.04 2.70 2.82 2zv3A1 ALA 82 H 0.01 0.09 0.10 -0.55 8.40 8.05 2zv3A1 ALA 82 HA -0.01 0.17 0.33 -0.75 4.34 4.07 2zv3A1 ALA 82 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 2zv3A1 GLY 90 HA2 -0.00 0.09 -1.73 -0.51 4.01 1.86 2zv3A1 GLY 90 HA3 -0.00 -0.04 -0.37 -0.51 4.01 3.08 2zv3A1 THR 91 H -0.00 0.23 0.11 -0.55 8.28 8.07 2zv3A1 THR 91 HA -0.01 0.13 0.54 -0.75 4.39 4.30 2zv3A1 THR 91 HB -0.00 0.20 -0.18 -0.04 4.32 4.30 2zv3A1 THR 91 HG23 0.00 -0.02 -0.22 -0.04 1.22 0.94 2zv3A1 LEU 92 H -0.01 0.15 0.16 -0.55 8.37 8.12 2zv3A1 LEU 92 HA -0.03 0.28 0.91 -0.75 4.35 4.76 2zv3A1 LEU 92 HB2 -0.03 -0.09 0.18 -0.04 1.64 1.67 2zv3A1 LEU 92 HB3 -0.06 0.05 0.03 -0.04 1.64 1.62 2zv3A1 LEU 92 HG -0.03 -0.04 0.02 -0.04 1.64 1.55 2zv3A1 LEU 92 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.80 2zv3A1 LEU 92 HD23 -0.06 0.01 -0.20 -0.04 0.89 0.61 2zv3A1 THR 93 H -0.01 0.42 0.29 -0.55 8.28 8.43 2zv3A1 THR 93 HA -0.00 0.14 0.84 -0.75 4.39 4.62 2zv3A1 THR 93 HB 0.01 -0.04 0.01 -0.04 4.32 4.26 2zv3A1 THR 93 HG23 0.01 0.02 -0.07 -0.04 1.22 1.13 2zv3A1 ALA 94 H -0.01 0.24 0.24 -0.55 8.40 8.32 2zv3A1 ALA 94 HA 0.00 0.19 0.73 -0.75 4.34 4.50 2zv3A1 ALA 94 HB3 0.01 0.04 -0.13 -0.04 1.41 1.28 2zv3A1 VAL 95 H 0.01 0.67 0.43 -0.55 8.24 8.80 2zv3A1 VAL 95 HA 0.01 0.27 0.97 -0.75 4.13 4.62 2zv3A1 VAL 95 HB 0.04 -0.08 0.07 -0.04 2.12 2.12 2zv3A1 VAL 95 HG13 0.13 0.06 -0.03 -0.04 0.97 1.09 2zv3A1 VAL 95 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.85 2zv3A1 ALA 96 H 0.06 0.46 0.35 -0.55 8.40 8.72 2zv3A1 ALA 96 HA 0.02 0.24 0.95 -0.75 4.34 4.80 2zv3A1 ALA 96 HB3 0.03 0.02 -0.20 -0.04 1.41 1.22 2zv3A1 ILE 97 H -0.00 0.70 0.36 -0.55 8.25 8.76 2zv3A1 ILE 97 HA -0.01 0.31 1.12 -0.75 4.18 4.84 2zv3A1 ILE 97 HB -0.01 -0.10 0.11 -0.04 1.89 1.85 2zv3A1 ILE 97 HG12 0.02 0.09 -0.07 -0.04 1.49 1.49 2zv3A1 ILE 97 HG13 0.03 -0.15 -0.40 -0.04 1.21 0.65 2zv3A1 ILE 97 HG23 -0.03 0.03 -0.08 -0.04 0.93 0.80 2zv3A1 ILE 97 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.74 2zv3A1 GLY 98 H -0.08 0.72 0.17 -0.55 8.43 8.70 2zv3A1 GLY 98 HA2 -0.16 0.09 -0.00 -0.51 4.01 3.42 2zv3A1 GLY 98 HA3 -0.20 0.15 0.90 -0.51 4.01 4.36 2zv3A1 PRO 99 HA -0.49 0.36 0.33 -0.51 4.44 4.13 2zv3A1 PRO 99 HB2 -0.62 -0.00 -0.13 -0.04 2.28 1.49 2zv3A1 PRO 99 HB3 -2.54 0.05 -0.11 -0.04 2.02 -0.63 2zv3A1 PRO 99 HG2 -0.31 -0.02 -0.01 -0.04 2.03 1.65 2zv3A1 PRO 99 HG3 -0.57 0.03 0.03 -0.04 2.03 1.47 2zv3A1 PRO 99 HD2 -0.32 0.13 0.25 -0.04 3.68 3.69 2zv3A1 PRO 99 HD3 -0.94 0.07 0.08 -0.04 3.65 2.82 2zv3A1 GLU 100 H -0.16 0.59 0.34 -0.55 8.60 8.82 2zv3A1 GLU 100 HA -0.07 0.09 0.49 -0.75 4.29 4.04 2zv3A1 GLU 100 HB2 -0.08 -0.03 -0.19 -0.04 2.09 1.74 2zv3A1 GLU 100 HB3 -0.04 0.02 -0.02 -0.04 1.99 1.91 2zv3A1 GLU 100 HG2 -0.07 0.20 0.21 -0.04 2.34 2.63 2zv3A1 GLU 100 HG3 -0.05 0.02 0.05 -0.04 2.34 2.32 2zv3A1 LYS 101 H -0.01 0.16 0.16 -0.55 8.42 8.17 2zv3A1 LYS 101 HA 0.02 0.14 0.49 -0.75 4.32 4.22 2zv3A1 LYS 101 HB2 -0.00 -0.05 0.16 -0.04 1.87 1.94 2zv3A1 LYS 101 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 2zv3A1 LYS 101 HG2 0.02 0.07 0.10 -0.04 1.46 1.61 2zv3A1 LYS 101 HG3 0.00 0.02 0.13 -0.04 1.46 1.57 2zv3A1 LYS 101 HD2 0.00 0.02 0.05 -0.04 1.69 1.72 2zv3A1 LYS 101 HD3 0.01 -0.02 0.05 -0.04 1.68 1.67 2zv3A1 LYS 101 HE2 0.01 0.02 0.03 -0.04 2.99 3.00 2zv3A1 LYS 101 HE3 0.01 0.02 0.03 -0.04 2.99 3.02 2zv3A1 ASP 102 H 0.03 0.25 0.21 -0.55 8.40 8.35 2zv3A1 ASP 102 HA 0.02 0.12 0.29 -0.75 4.63 4.31 2zv3A1 ASP 102 HB2 0.03 -0.03 0.07 -0.04 2.71 2.73 2zv3A1 ASP 102 HB3 0.03 0.02 -0.01 -0.04 2.70 2.69 2zv3A1 GLU 103 H 0.01 0.10 -0.21 -0.55 8.60 7.96 2zv3A1 GLU 103 HA 0.01 0.10 0.46 -0.75 4.29 4.11 2zv3A1 GLU 103 HB2 0.01 0.06 0.02 -0.04 2.09 2.13 2zv3A1 GLU 103 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 2zv3A1 GLU 103 HG2 0.00 0.06 -0.18 -0.04 2.34 2.18 2zv3A1 GLU 103 HG3 0.01 0.05 -0.05 -0.04 2.34 2.31 2zv3A1 LYS 104 H 0.00 0.20 -0.25 -0.55 8.42 7.82 2zv3A1 LYS 104 HA -0.00 0.11 0.46 -0.75 4.32 4.13 2zv3A1 LYS 104 HB2 -0.01 0.07 0.07 -0.04 1.87 1.96 2zv3A1 LYS 104 HB3 -0.02 0.08 0.01 -0.04 1.79 1.82 2zv3A1 LYS 104 HG2 -0.01 0.02 0.00 -0.04 1.46 1.43 2zv3A1 LYS 104 HG3 -0.01 -0.11 0.04 -0.04 1.46 1.35 2zv3A1 LYS 104 HD2 -0.02 -0.05 0.05 -0.04 1.69 1.63 2zv3A1 LYS 104 HD3 -0.02 0.11 0.01 -0.04 1.68 1.75 2zv3A1 LYS 104 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 2zv3A1 LYS 104 HE3 -0.01 -0.06 0.02 -0.04 2.99 2.90 2zv3A1 ILE 105 H -0.00 0.28 -0.37 -0.55 8.25 7.61 2zv3A1 ILE 105 HA -0.01 0.15 0.56 -0.75 4.18 4.12 2zv3A1 ILE 105 HB -0.00 0.09 -0.02 -0.04 1.89 1.91 2zv3A1 ILE 105 HG12 -0.04 -0.00 -0.19 -0.04 1.49 1.22 2zv3A1 ILE 105 HG13 -0.03 0.02 -0.19 -0.04 1.21 0.97 2zv3A1 ILE 105 HG23 -0.01 -0.02 -0.21 -0.04 0.93 0.66 2zv3A1 ILE 105 HD13 -0.06 -0.02 -0.13 -0.04 0.88 0.62 2zv3A1 ASP 106 H 0.01 0.65 0.03 -0.55 8.40 8.55 2zv3A1 ASP 106 HA 0.02 -0.02 0.30 -0.75 4.63 4.18 2zv3A1 ASP 106 HB2 0.02 0.03 0.07 -0.04 2.71 2.79 2zv3A1 ASP 106 HB3 0.02 -0.02 0.00 -0.04 2.70 2.67 2zv3A1 LYS 107 H 0.01 0.29 -0.68 -0.55 8.42 7.49 2zv3A1 LYS 107 HA 0.02 0.01 0.33 -0.75 4.32 3.92 2zv3A1 LYS 107 HB2 0.01 0.03 0.08 -0.04 1.87 1.95 2zv3A1 LYS 107 HB3 0.01 0.22 0.00 -0.04 1.79 1.98 2zv3A1 LYS 107 HG2 0.00 0.01 -0.29 -0.04 1.46 1.15 2zv3A1 LYS 107 HG3 0.00 -0.06 0.00 -0.04 1.46 1.37 2zv3A1 LYS 107 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.61 2zv3A1 LYS 107 HD3 -0.01 0.07 -0.00 -0.04 1.68 1.70 2zv3A1 LYS 107 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 2zv3A1 LYS 107 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2zv3A1 ILE 108 H 0.02 0.34 -0.37 -0.55 8.25 7.70 2zv3A1 ILE 108 HA 0.05 0.06 0.45 -0.75 4.18 3.99 2zv3A1 ILE 108 HB 0.02 0.03 0.14 -0.04 1.89 2.03 2zv3A1 ILE 108 HG12 0.00 0.07 0.09 -0.04 1.49 1.62 2zv3A1 ILE 108 HG13 -0.01 -0.03 0.03 -0.04 1.21 1.16 2zv3A1 ILE 108 HG23 0.03 -0.04 -0.09 -0.04 0.93 0.79 2zv3A1 ILE 108 HD13 -0.01 -0.01 -0.19 -0.04 0.88 0.63 2zv3A1 THR 109 H 0.03 0.48 0.05 -0.55 8.28 8.29 2zv3A1 THR 109 HA -0.06 0.17 0.83 -0.75 4.39 4.58 2zv3A1 THR 109 HB -0.05 -0.03 0.02 -0.04 4.32 4.22 2zv3A1 THR 109 HG23 -0.00 -0.00 -0.17 -0.04 1.22 1.00 2zv3A1 GLY 110 H 0.07 0.58 -0.17 -0.55 8.43 8.37 2zv3A1 GLY 110 HA2 0.02 -0.03 0.32 -0.51 4.01 3.80 2zv3A1 GLY 110 HA3 0.06 0.14 0.32 -0.51 4.01 4.02 2zv3A1 HIS 111 H 0.28 0.11 -0.40 -0.55 8.41 7.85 2zv3A1 HIS 111 HA 0.01 0.13 0.56 -0.75 4.63 4.57 2zv3A1 HIS 111 HB2 0.00 -0.04 0.05 -0.04 3.26 3.23 2zv3A1 HIS 111 HB3 0.00 -0.00 0.01 -0.04 3.20 3.16 2zv3A1 HIS 111 HD2 0.01 -0.07 -0.14 -0.04 6.97 6.72 2zv3A1 HIS 111 HE1 0.01 0.26 0.10 -0.04 7.75 8.08 2zv3A1 LEU 112 H -0.41 0.36 -0.26 -0.55 8.37 7.51 2zv3A1 LEU 112 HA -0.22 -0.03 0.48 -0.75 4.35 3.82 2zv3A1 LEU 112 HB2 -0.17 0.11 0.06 -0.04 1.64 1.60 2zv3A1 LEU 112 HB3 -0.13 0.07 0.10 -0.04 1.64 1.65 2zv3A1 LEU 112 HG -0.61 -0.02 0.05 -0.04 1.64 1.02 2zv3A1 LEU 112 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.70 2zv3A1 LEU 112 HD23 -0.18 0.03 0.04 -0.04 0.89 0.73 2zv3A1 LYS 113 H -0.05 0.07 0.21 -0.55 8.42 8.10 2zv3A1 LYS 113 HA -0.02 0.17 0.71 -0.75 4.32 4.42 2zv3A1 LYS 113 HB2 -0.01 -0.07 0.09 -0.04 1.87 1.84 2zv3A1 LYS 113 HB3 -0.01 0.05 0.10 -0.04 1.79 1.89 2zv3A1 LYS 113 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.45 2zv3A1 LYS 113 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 2zv3A1 LYS 113 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 2zv3A1 LYS 113 HD3 -0.01 0.15 -0.24 -0.04 1.68 1.54 2zv3A1 LYS 113 HE2 0.01 0.03 -0.01 -0.04 2.99 2.99 2zv3A1 LYS 113 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 2zv3A1 LEU 114 H -0.01 0.10 0.18 -0.55 8.37 8.09 2zv3A1 LEU 114 HA -0.01 0.12 0.57 -0.75 4.35 4.28 2zv3A1 LEU 114 HB2 -0.00 -0.06 0.12 -0.04 1.64 1.66 2zv3A1 LEU 114 HB3 -0.00 0.11 0.11 -0.04 1.64 1.81 2zv3A1 LEU 114 HG -0.00 -0.02 0.10 -0.04 1.64 1.67 2zv3A1 LEU 114 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 2zv3A1 LEU 114 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 2zv3A1 LEU 115 H -0.00 0.53 0.16 -0.55 8.37 8.51 2zv3A1 LEU 115 HA -0.01 0.08 0.16 -0.75 4.35 3.82 2zv3A1 LEU 115 HB2 -0.00 0.06 -0.23 -0.04 1.64 1.42 2zv3A1 LEU 115 HB3 -0.00 0.03 -0.01 -0.04 1.64 1.61 2zv3A1 LEU 115 HG -0.00 -0.01 -0.02 -0.04 1.64 1.57 2zv3A1 LEU 115 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.83 2zv3A1 LEU 115 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78