============================================================================= 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. HIS 24 0.900 9.529 22.167 62.719 -99.200 -91.000 PHE 30 1.000 23.251 27.469 64.405 -99.200 -91.000 TRP 41 1.040 23.250 32.637 70.551 -99.200 -91.000 TRP6 41 1.020 22.254 30.732 69.572 -99.200 -91.000 TYR 63 0.840 9.926 37.282 58.686 -99.200 -91.000 HIS 81 0.900 1.437 17.812 59.044 -99.200 -91.000 HIS 99 0.900 8.063 47.814 75.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zv3H1 MET 1 HA 0.07 -0.17 0.21 -0.75 4.52 3.86 2zv3H1 MET 1 HB2 0.10 -0.04 0.06 -0.04 2.15 2.23 2zv3H1 MET 1 HB3 0.18 -0.02 0.11 -0.04 2.03 2.26 2zv3H1 MET 1 HG2 0.21 -0.08 -0.04 -0.04 2.63 2.67 2zv3H1 MET 1 HG3 0.43 -0.04 0.01 -0.04 2.56 2.91 2zv3H1 MET 1 HE3 0.05 -0.03 0.05 -0.04 2.10 2.13 2zv3H1 LYS 2 H 0.07 0.55 0.18 -0.55 8.42 8.67 2zv3H1 LYS 2 HA 0.57 0.17 0.88 -0.75 4.32 5.19 2zv3H1 LYS 2 HB2 0.19 -0.03 -0.09 -0.04 1.87 1.91 2zv3H1 LYS 2 HB3 0.16 -0.02 -0.15 -0.04 1.79 1.74 2zv3H1 LYS 2 HG2 0.06 0.03 -0.00 -0.04 1.46 1.51 2zv3H1 LYS 2 HG3 0.06 0.00 -0.27 -0.04 1.46 1.21 2zv3H1 LYS 2 HD2 0.07 -0.04 -0.15 -0.04 1.69 1.53 2zv3H1 LYS 2 HD3 0.06 -0.02 -0.09 -0.04 1.68 1.59 2zv3H1 LYS 2 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 2zv3H1 LYS 2 HE3 0.03 0.00 -0.02 -0.04 2.99 2.95 2zv3H1 MET 3 H 0.39 0.71 0.29 -0.55 8.47 9.32 2zv3H1 MET 3 HA -0.11 0.30 1.09 -0.75 4.52 5.05 2zv3H1 MET 3 HB2 -0.51 -0.06 -0.09 -0.04 2.15 1.45 2zv3H1 MET 3 HB3 0.26 0.02 0.02 -0.04 2.03 2.29 2zv3H1 MET 3 HG2 0.01 0.00 -0.50 -0.04 2.63 2.10 2zv3H1 MET 3 HG3 -0.15 0.02 -0.48 -0.04 2.56 1.92 2zv3H1 MET 3 HE3 -0.24 0.04 -0.40 -0.04 2.10 1.46 2zv3H1 VAL 4 H -0.01 0.89 0.30 -0.55 8.24 8.86 2zv3H1 VAL 4 HA 0.05 0.31 1.08 -0.75 4.13 4.81 2zv3H1 VAL 4 HB 0.01 -0.11 0.11 -0.04 2.12 2.09 2zv3H1 VAL 4 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.89 2zv3H1 VAL 4 HG23 0.01 0.04 -0.16 -0.04 0.95 0.80 2zv3H1 VAL 5 H 0.04 0.48 0.24 -0.55 8.24 8.45 2zv3H1 VAL 5 HA 0.03 0.19 1.07 -0.75 4.13 4.67 2zv3H1 VAL 5 HB 0.04 -0.07 0.07 -0.04 2.12 2.12 2zv3H1 VAL 5 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.77 2zv3H1 VAL 5 HG23 0.06 0.02 -0.26 -0.04 0.95 0.73 2zv3H1 VAL 6 H 0.03 0.93 0.38 -0.55 8.24 9.03 2zv3H1 VAL 6 HA 0.02 0.34 0.85 -0.75 4.13 4.59 2zv3H1 VAL 6 HB 0.03 -0.07 0.10 -0.04 2.12 2.13 2zv3H1 VAL 6 HG13 0.02 -0.02 -0.32 -0.04 0.97 0.61 2zv3H1 VAL 6 HG23 0.03 0.02 -0.21 -0.04 0.95 0.76 2zv3H1 ILE 7 H 0.02 0.61 0.36 -0.55 8.25 8.69 2zv3H1 ILE 7 HA 0.01 0.19 1.02 -0.75 4.18 4.64 2zv3H1 ILE 7 HB 0.01 -0.00 0.03 -0.04 1.89 1.89 2zv3H1 ILE 7 HG12 0.01 0.05 -0.26 -0.04 1.49 1.25 2zv3H1 ILE 7 HG13 0.01 -0.02 -0.09 -0.04 1.21 1.07 2zv3H1 ILE 7 HG23 0.00 0.03 -0.03 -0.04 0.93 0.90 2zv3H1 ILE 7 HD13 0.01 0.01 -0.12 -0.04 0.88 0.73 2zv3H1 ARG 8 H 0.00 0.46 0.29 -0.55 8.46 8.66 2zv3H1 ARG 8 HA 0.01 0.13 0.65 -0.75 4.34 4.38 2zv3H1 ARG 8 HB2 -0.00 0.01 0.23 -0.04 1.90 2.11 2zv3H1 ARG 8 HB3 0.00 -0.21 0.05 -0.04 1.80 1.60 2zv3H1 ARG 8 HG2 0.00 -0.02 -0.05 -0.04 1.67 1.56 2zv3H1 ARG 8 HG3 -0.00 0.24 0.12 -0.04 1.67 1.99 2zv3H1 ARG 8 HD2 -0.00 -0.15 -0.19 -0.04 3.22 2.85 2zv3H1 ARG 8 HD3 -0.00 0.07 -0.36 -0.04 3.22 2.88 2zv3H1 ASN 9 H 0.01 0.63 0.42 -0.55 8.53 9.04 2zv3H1 ASN 9 HA 0.00 0.18 0.82 -0.75 4.76 5.00 2zv3H1 ASN 9 HB2 0.01 0.05 0.04 -0.04 2.88 2.94 2zv3H1 ASN 9 HB3 0.01 0.01 0.03 -0.04 2.79 2.80 2zv3H1 ASN 9 HD21 0.00 0.01 0.02 -0.04 7.03 7.03 2zv3H1 ASN 9 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69 2zv3H1 ASP 10 H 0.00 0.03 -0.08 -0.55 8.40 7.81 2zv3H1 ASP 10 HA 0.00 0.29 0.94 -0.75 4.63 5.11 2zv3H1 ASP 10 HB2 0.00 0.08 0.13 -0.04 2.71 2.88 2zv3H1 ASP 10 HB3 0.00 0.00 0.04 -0.04 2.70 2.70 2zv3H1 LEU 11 H -0.00 0.11 -0.17 -0.55 8.37 7.76 2zv3H1 LEU 11 HA -0.01 0.26 0.72 -0.75 4.35 4.57 2zv3H1 LEU 11 HB2 -0.00 -0.01 0.01 -0.04 1.64 1.59 2zv3H1 LEU 11 HB3 -0.01 0.03 0.10 -0.04 1.64 1.72 2zv3H1 LEU 11 HG -0.00 -0.12 -0.11 -0.04 1.64 1.36 2zv3H1 LEU 11 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.86 2zv3H1 LEU 11 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.83 2zv3H1 GLY 12 H -0.00 0.12 -0.42 -0.55 8.43 7.59 2zv3H1 GLY 12 HA2 -0.00 0.07 0.18 -0.51 4.01 3.75 2zv3H1 GLY 12 HA3 -0.00 0.12 0.35 -0.51 4.01 3.96 2zv3H1 MET 13 H -0.00 -0.06 -0.42 -0.55 8.47 7.43 2zv3H1 MET 13 HA -0.01 0.02 0.35 -0.75 4.52 4.14 2zv3H1 MET 13 HB2 -0.00 0.06 0.01 -0.04 2.15 2.18 2zv3H1 MET 13 HB3 -0.00 -0.03 -0.09 -0.04 2.03 1.86 2zv3H1 MET 13 HG2 -0.01 0.01 -0.06 -0.04 2.63 2.52 2zv3H1 MET 13 HG3 -0.00 -0.04 -0.09 -0.04 2.56 2.38 2zv3H1 MET 13 HE3 0.00 0.03 0.05 -0.04 2.10 2.15 2zv3H1 GLY 14 H -0.00 0.04 0.18 -0.55 8.43 8.11 2zv3H1 GLY 14 HA2 -0.00 0.22 0.57 -0.51 4.01 4.29 2zv3H1 GLY 14 HA3 -0.00 0.02 0.36 -0.51 4.01 3.87 2zv3H1 LYS 15 H -0.00 0.22 0.15 -0.55 8.42 8.23 2zv3H1 LYS 15 HA -0.00 0.11 0.33 -0.75 4.32 4.00 2zv3H1 LYS 15 HB2 -0.00 -0.06 0.13 -0.04 1.87 1.90 2zv3H1 LYS 15 HB3 -0.00 0.08 0.03 -0.04 1.79 1.85 2zv3H1 LYS 15 HG2 -0.00 0.06 0.07 -0.04 1.46 1.55 2zv3H1 LYS 15 HG3 -0.00 -0.03 0.14 -0.04 1.46 1.53 2zv3H1 LYS 15 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.68 2zv3H1 LYS 15 HD3 -0.00 0.04 0.02 -0.04 1.68 1.70 2zv3H1 LYS 15 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.98 2zv3H1 LYS 15 HE3 -0.00 0.03 0.02 -0.04 2.99 3.00 2zv3H1 GLY 16 H -0.00 0.09 -0.17 -0.55 8.43 7.81 2zv3H1 GLY 16 HA2 -0.01 0.11 0.35 -0.51 4.01 3.95 2zv3H1 GLY 16 HA3 -0.00 0.06 0.26 -0.51 4.01 3.83 2zv3H1 LYS 17 H -0.00 0.09 -0.23 -0.55 8.42 7.72 2zv3H1 LYS 17 HA 0.00 0.04 0.39 -0.75 4.32 4.00 2zv3H1 LYS 17 HB2 -0.00 0.10 0.09 -0.04 1.87 2.02 2zv3H1 LYS 17 HB3 0.00 -0.01 0.01 -0.04 1.79 1.76 2zv3H1 LYS 17 HG2 0.00 0.04 0.05 -0.04 1.46 1.51 2zv3H1 LYS 17 HG3 0.00 -0.05 0.07 -0.04 1.46 1.44 2zv3H1 LYS 17 HD2 -0.00 -0.97 0.32 -0.04 1.69 1.00 2zv3H1 LYS 17 HD3 -0.01 0.14 0.08 -0.04 1.68 1.86 2zv3H1 LYS 17 HE2 -0.00 0.06 0.05 -0.04 2.99 3.06 2zv3H1 LYS 17 HE3 0.00 -0.02 0.08 -0.04 2.99 3.00 2zv3H1 MET 18 H -0.00 0.58 -0.16 -0.55 8.47 8.33 2zv3H1 MET 18 HA -0.00 -0.02 0.34 -0.75 4.52 4.08 2zv3H1 MET 18 HB2 -0.00 0.13 0.05 -0.04 2.15 2.28 2zv3H1 MET 18 HB3 -0.00 0.00 -0.06 -0.04 2.03 1.93 2zv3H1 MET 18 HG2 0.00 -0.05 -0.06 -0.04 2.63 2.48 2zv3H1 MET 18 HG3 -0.00 0.08 -0.28 -0.04 2.56 2.32 2zv3H1 MET 18 HE3 0.00 0.00 -0.07 -0.04 2.10 1.99 2zv3H1 VAL 19 H -0.02 0.54 -0.20 -0.55 8.24 8.02 2zv3H1 VAL 19 HA -0.03 0.04 0.35 -0.75 4.13 3.73 2zv3H1 VAL 19 HB -0.02 0.13 0.14 -0.04 2.12 2.33 2zv3H1 VAL 19 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 2zv3H1 VAL 19 HG23 -0.01 0.04 0.01 -0.04 0.95 0.95 2zv3H1 ALA 20 H -0.05 0.46 -0.16 -0.55 8.40 8.11 2zv3H1 ALA 20 HA -0.19 0.06 0.46 -0.75 4.34 3.92 2zv3H1 ALA 20 HB3 -0.06 0.01 0.10 -0.04 1.41 1.42 2zv3H1 GLN 21 H -0.05 0.73 0.03 -0.55 8.47 8.63 2zv3H1 GLN 21 HA 0.10 -0.00 0.41 -0.75 4.36 4.12 2zv3H1 GLN 21 HB2 0.01 0.09 0.04 -0.04 2.15 2.25 2zv3H1 GLN 21 HB3 0.05 -0.10 -0.08 -0.04 2.02 1.85 2zv3H1 GLN 21 HG2 0.03 0.23 0.04 -0.04 2.40 2.66 2zv3H1 GLN 21 HG3 0.03 -0.06 -0.07 -0.04 2.39 2.25 2zv3H1 GLN 21 HE21 0.23 -0.00 -0.07 -0.04 6.97 7.09 2zv3H1 GLN 21 HE22 0.11 0.03 -0.05 -0.04 7.69 7.74 2zv3H1 GLY 22 H -0.03 0.83 -0.08 -0.55 8.43 8.60 2zv3H1 GLY 22 HA2 0.01 -0.02 0.41 -0.51 4.01 3.90 2zv3H1 GLY 22 HA3 -0.01 0.11 0.21 -0.51 4.01 3.81 2zv3H1 GLY 23 H -0.11 0.43 -0.48 -0.55 8.43 7.72 2zv3H1 GLY 23 HA2 -0.04 0.00 0.35 -0.51 4.01 3.82 2zv3H1 GLY 23 HA3 -0.14 0.10 0.31 -0.51 4.01 3.77 2zv3H1 HIS 24 H -0.34 0.51 -0.05 -0.55 8.41 7.99 2zv3H1 HIS 24 HA 0.02 0.02 0.37 -0.75 4.63 4.28 2zv3H1 HIS 24 HB2 0.01 0.02 0.11 -0.04 3.26 3.36 2zv3H1 HIS 24 HB3 0.01 -0.03 0.01 -0.04 3.20 3.15 2zv3H1 HIS 24 HD2 0.01 -0.00 -0.01 -0.04 6.97 6.93 2zv3H1 HIS 24 HE1 0.03 -0.08 -0.09 -0.04 7.75 7.56 2zv3H1 ALA 25 H 0.08 0.50 -0.27 -0.55 8.40 8.17 2zv3H1 ALA 25 HA 0.06 -0.05 0.26 -0.75 4.34 3.86 2zv3H1 ALA 25 HB3 0.04 0.01 -0.16 -0.04 1.41 1.26 2zv3H1 ILE 26 H 0.05 0.53 -0.33 -0.55 8.25 7.94 2zv3H1 ILE 26 HA 0.07 0.06 0.35 -0.75 4.18 3.90 2zv3H1 ILE 26 HB 0.04 0.11 0.16 -0.04 1.89 2.16 2zv3H1 ILE 26 HG12 0.09 -0.02 -0.14 -0.04 1.49 1.37 2zv3H1 ILE 26 HG13 0.05 0.14 -0.05 -0.04 1.21 1.30 2zv3H1 ILE 26 HG23 0.10 -0.01 -0.23 -0.04 0.93 0.76 2zv3H1 ILE 26 HD13 0.05 -0.03 -0.17 -0.04 0.88 0.69 2zv3H1 ILE 27 H 0.05 0.58 0.04 -0.55 8.25 8.38 2zv3H1 ILE 27 HA 0.06 0.02 0.35 -0.75 4.18 3.85 2zv3H1 ILE 27 HB 0.07 -0.05 0.04 -0.04 1.89 1.90 2zv3H1 ILE 27 HG12 0.08 0.30 0.22 -0.04 1.49 2.05 2zv3H1 ILE 27 HG13 0.09 0.05 -0.05 -0.04 1.21 1.26 2zv3H1 ILE 27 HG23 -0.00 0.00 0.03 -0.04 0.93 0.92 2zv3H1 ILE 27 HD13 0.12 -0.05 -0.04 -0.04 0.88 0.87 2zv3H1 GLU 28 H 0.09 0.37 -0.61 -0.55 8.60 7.91 2zv3H1 GLU 28 HA 0.08 0.04 0.73 -0.75 4.29 4.39 2zv3H1 GLU 28 HB2 0.06 0.05 0.14 -0.04 2.09 2.29 2zv3H1 GLU 28 HB3 0.05 -0.03 0.03 -0.04 1.99 2.00 2zv3H1 GLU 28 HG2 0.08 0.17 0.03 -0.04 2.34 2.57 2zv3H1 GLU 28 HG3 0.05 -0.12 -0.07 -0.04 2.34 2.16 2zv3H1 ALA 29 H 0.07 0.69 0.08 -0.55 8.40 8.69 2zv3H1 ALA 29 HA 0.02 0.09 0.39 -0.75 4.34 4.09 2zv3H1 ALA 29 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 2zv3H1 PHE 30 H 0.20 0.28 -0.75 -0.55 8.34 7.52 2zv3H1 PHE 30 HA -0.08 0.12 0.60 -0.75 4.62 4.52 2zv3H1 PHE 30 HB2 0.04 0.06 -0.05 -0.04 3.15 3.16 2zv3H1 PHE 30 HB3 0.05 -0.00 0.08 -0.04 3.06 3.14 2zv3H1 PHE 30 HD2 0.13 0.03 -0.13 -0.04 7.28 7.27 2zv3H1 PHE 30 HE2 0.27 -0.02 -0.07 -0.04 7.38 7.51 2zv3H1 PHE 30 HZ 0.13 -0.04 -0.07 -0.04 7.32 7.31 2zv3H1 LEU 31 H 0.25 0.49 0.05 -0.55 8.37 8.61 2zv3H1 LEU 31 HA 0.04 -0.01 0.50 -0.75 4.35 4.13 2zv3H1 LEU 31 HB2 0.08 0.08 0.21 -0.04 1.64 1.96 2zv3H1 LEU 31 HB3 0.06 -0.07 0.08 -0.04 1.64 1.67 2zv3H1 LEU 31 HG 0.21 0.38 0.28 -0.04 1.64 2.47 2zv3H1 LEU 31 HD13 0.08 -0.04 0.05 -0.04 0.93 0.98 2zv3H1 LEU 31 HD23 0.20 -0.03 0.04 -0.04 0.89 1.06 2zv3H1 ASP 32 H 0.02 0.68 -0.28 -0.55 8.40 8.28 2zv3H1 ASP 32 HA -0.02 -0.04 0.55 -0.75 4.63 4.36 2zv3H1 ASP 32 HB2 0.01 0.14 0.14 -0.04 2.71 2.96 2zv3H1 ASP 32 HB3 -0.03 0.23 0.03 -0.04 2.70 2.90 2zv3H1 ALA 33 H -0.18 0.96 -0.63 -0.55 8.40 8.01 2zv3H1 ALA 33 HA -0.16 0.05 0.33 -0.75 4.34 3.81 2zv3H1 ALA 33 HB3 -0.41 -0.03 0.19 -0.04 1.41 1.12 2zv3H1 LYS 34 H -0.09 0.30 -0.99 -0.55 8.42 7.08 2zv3H1 LYS 34 HA -0.07 -0.02 0.55 -0.75 4.32 4.02 2zv3H1 LYS 34 HB2 -0.04 0.05 0.10 -0.04 1.87 1.93 2zv3H1 LYS 34 HB3 -0.03 -0.09 -0.02 -0.04 1.79 1.61 2zv3H1 LYS 34 HG2 -0.04 -0.11 0.09 -0.04 1.46 1.37 2zv3H1 LYS 34 HG3 -0.04 0.63 0.21 -0.04 1.46 2.22 2zv3H1 LYS 34 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 2zv3H1 LYS 34 HD3 -0.01 -0.08 0.03 -0.04 1.68 1.58 2zv3H1 LYS 34 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 2zv3H1 LYS 34 HE3 0.00 0.11 -0.02 -0.04 2.99 3.04 2zv3H1 ARG 35 H -0.06 0.50 -0.12 -0.55 8.46 8.23 2zv3H1 ARG 35 HA -0.04 0.11 0.74 -0.75 4.34 4.40 2zv3H1 ARG 35 HB2 -0.04 0.10 0.11 -0.04 1.90 2.03 2zv3H1 ARG 35 HB3 -0.03 -0.02 0.21 -0.04 1.80 1.91 2zv3H1 ARG 35 HG2 -0.03 -0.01 -0.04 -0.04 1.67 1.55 2zv3H1 ARG 35 HG3 -0.03 -0.00 -0.01 -0.04 1.67 1.59 2zv3H1 ARG 35 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.19 2zv3H1 ARG 35 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.12 2zv3H1 LYS 36 H -0.06 0.30 -1.05 -0.55 8.42 7.06 2zv3H1 LYS 36 HA -0.05 0.14 0.54 -0.75 4.32 4.20 2zv3H1 LYS 36 HB2 -0.11 0.19 -0.04 -0.04 1.87 1.87 2zv3H1 LYS 36 HB3 -0.09 -0.13 0.04 -0.04 1.79 1.58 2zv3H1 LYS 36 HG2 -0.08 0.07 -0.28 -0.04 1.46 1.13 2zv3H1 LYS 36 HG3 -0.12 0.09 -0.09 -0.04 1.46 1.30 2zv3H1 LYS 36 HD2 -0.08 0.04 -0.00 -0.04 1.69 1.61 2zv3H1 LYS 36 HD3 -0.08 -0.08 -0.07 -0.04 1.68 1.41 2zv3H1 LYS 36 HE2 -0.05 -0.05 0.15 -0.04 2.99 3.01 2zv3H1 LYS 36 HE3 -0.05 0.10 0.12 -0.04 2.99 3.11 2zv3H1 ALA 40 HA 0.02 -0.03 0.15 -0.75 4.34 3.72 2zv3H1 ALA 40 HB3 -0.04 0.08 -0.56 -0.04 1.41 0.85 2zv3H1 VAL 41 H -0.00 0.27 0.42 -0.55 8.24 8.38 2zv3H1 VAL 41 HA 0.16 0.16 0.72 -0.75 4.13 4.42 2zv3H1 VAL 41 HB -0.06 -0.01 0.23 -0.04 2.12 2.24 2zv3H1 VAL 41 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 2zv3H1 VAL 41 HG23 -0.23 0.05 0.05 -0.04 0.95 0.78 2zv3H1 ASP 42 H 0.05 0.22 0.16 -0.55 8.40 8.29 2zv3H1 ASP 42 HA 0.11 0.04 0.37 -0.75 4.63 4.39 2zv3H1 ASP 42 HB2 0.04 0.05 0.07 -0.04 2.71 2.83 2zv3H1 ASP 42 HB3 0.05 0.02 0.02 -0.04 2.70 2.75 2zv3H1 GLU 43 H 0.09 0.11 -0.69 -0.55 8.60 7.57 2zv3H1 GLU 43 HA 0.06 0.04 0.38 -0.75 4.29 4.02 2zv3H1 GLU 43 HB2 0.06 -0.02 0.01 -0.04 2.09 2.10 2zv3H1 GLU 43 HB3 0.09 0.05 -0.09 -0.04 1.99 2.00 2zv3H1 GLU 43 HG2 0.10 0.08 -0.04 -0.04 2.34 2.45 2zv3H1 GLU 43 HG3 0.14 0.07 -0.61 -0.04 2.34 1.90 2zv3H1 TRP 44 H 0.30 0.29 -0.16 -0.55 7.97 7.84 2zv3H1 TRP 44 HA 0.03 0.09 0.39 -0.75 4.62 4.37 2zv3H1 TRP 44 HB2 0.03 0.19 0.19 -0.04 3.23 3.60 2zv3H1 TRP 44 HB3 0.06 0.01 0.24 -0.04 3.23 3.50 2zv3H1 TRP 44 HD1 0.03 0.64 -0.02 -0.04 7.22 7.82 2zv3H1 TRP 44 HE1 0.03 0.18 0.00 -0.04 10.20 10.38 2zv3H1 TRP 44 HE3 0.23 -0.01 -0.07 -0.04 7.59 7.69 2zv3H1 TRP 44 HZ2 0.05 0.09 -0.19 -0.04 7.44 7.35 2zv3H1 TRP 44 HZ3 0.34 -0.04 -0.09 -0.04 7.13 7.29 2zv3H1 TRP 44 HH2 0.07 -0.04 -0.13 -0.04 7.19 7.05 2zv3H1 LEU 45 H 0.26 0.82 -0.14 -0.55 8.37 8.76 2zv3H1 LEU 45 HA -0.22 -0.00 0.39 -0.75 4.35 3.76 2zv3H1 LEU 45 HB2 0.10 0.07 0.11 -0.04 1.64 1.88 2zv3H1 LEU 45 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.57 2zv3H1 LEU 45 HG 0.44 0.06 -0.11 -0.04 1.64 2.00 2zv3H1 LEU 45 HD13 0.25 -0.03 -0.09 -0.04 0.93 1.02 2zv3H1 LEU 45 HD23 0.19 -0.01 -0.04 -0.04 0.89 0.99 2zv3H1 ARG 46 H 0.03 0.60 -0.07 -0.55 8.46 8.47 2zv3H1 ARG 46 HA -0.03 -0.01 0.46 -0.75 4.34 4.01 2zv3H1 ARG 46 HB2 0.02 0.11 0.17 -0.04 1.90 2.16 2zv3H1 ARG 46 HB3 0.00 -0.08 0.11 -0.04 1.80 1.79 2zv3H1 ARG 46 HG2 0.01 -0.08 0.05 -0.04 1.67 1.61 2zv3H1 ARG 46 HG3 0.03 0.20 0.16 -0.04 1.67 2.01 2zv3H1 ARG 46 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 2zv3H1 ARG 46 HD3 0.02 -0.07 0.01 -0.04 3.22 3.14 2zv3H1 GLU 47 H -0.04 0.38 -0.50 -0.55 8.60 7.89 2zv3H1 GLU 47 HA -0.03 0.06 0.64 -0.75 4.29 4.21 2zv3H1 GLU 47 HB2 0.02 -0.04 0.03 -0.04 2.09 2.06 2zv3H1 GLU 47 HB3 -0.01 0.08 0.12 -0.04 1.99 2.14 2zv3H1 GLU 47 HG2 -0.02 -0.04 0.08 -0.04 2.34 2.31 2zv3H1 GLU 47 HG3 0.01 -0.07 0.10 -0.04 2.34 2.34 2zv3H1 GLY 48 H -0.19 0.39 -0.23 -0.55 8.43 7.86 2zv3H1 GLY 48 HA2 -0.17 -0.01 0.27 -0.51 4.01 3.58 2zv3H1 GLY 48 HA3 -0.14 0.13 0.81 -0.51 4.01 4.30 2zv3H1 GLN 49 H -0.60 0.62 0.15 -0.55 8.47 8.09 2zv3H1 GLN 49 HA -2.44 0.05 0.26 -0.75 4.36 1.47 2zv3H1 GLN 49 HB2 -2.05 -0.04 0.06 -0.04 2.15 0.08 2zv3H1 GLN 49 HB3 -1.62 -0.04 -0.07 -0.04 2.02 0.25 2zv3H1 GLN 49 HG2 -0.45 -0.07 -0.59 -0.04 2.40 1.25 2zv3H1 GLN 49 HG3 -0.41 0.08 -0.10 -0.04 2.39 1.92 2zv3H1 GLN 49 HE21 -0.17 -0.06 -0.05 -0.04 6.97 6.65 2zv3H1 GLN 49 HE22 -0.23 0.05 -0.08 -0.04 7.69 7.39 2zv3H1 LYS 50 H -0.18 0.13 -0.17 -0.55 8.42 7.65 2zv3H1 LYS 50 HA -0.01 0.05 0.36 -0.75 4.32 3.97 2zv3H1 LYS 50 HB2 0.03 0.05 0.04 -0.04 1.87 1.95 2zv3H1 LYS 50 HB3 0.17 0.02 0.08 -0.04 1.79 2.02 2zv3H1 LYS 50 HG2 0.10 -0.02 -0.29 -0.04 1.46 1.21 2zv3H1 LYS 50 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.44 2zv3H1 LYS 50 HD2 0.05 0.02 -0.05 -0.04 1.69 1.66 2zv3H1 LYS 50 HD3 0.09 0.01 -0.11 -0.04 1.68 1.63 2zv3H1 LYS 50 HE2 0.05 -0.02 -0.14 -0.04 2.99 2.84 2zv3H1 LYS 50 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 2zv3H1 LYS 51 H 0.08 0.18 0.21 -0.55 8.42 8.34 2zv3H1 LYS 51 HA 0.22 0.37 1.01 -0.75 4.32 5.16 2zv3H1 LYS 51 HB2 0.09 -0.07 0.12 -0.04 1.87 1.98 2zv3H1 LYS 51 HB3 0.13 -0.07 -0.07 -0.04 1.79 1.73 2zv3H1 LYS 51 HG2 0.44 -0.02 -0.12 -0.04 1.46 1.72 2zv3H1 LYS 51 HG3 0.26 0.35 -0.35 -0.04 1.46 1.68 2zv3H1 LYS 51 HD2 0.08 -0.04 -0.04 -0.04 1.69 1.65 2zv3H1 LYS 51 HD3 0.15 -0.09 -0.11 -0.04 1.68 1.60 2zv3H1 LYS 51 HE2 0.13 -0.09 -0.08 -0.04 2.99 2.91 2zv3H1 LYS 51 HE3 0.50 -0.03 -0.12 -0.04 2.99 3.30 2zv3H1 VAL 52 H 0.09 0.74 0.31 -0.55 8.24 8.83 2zv3H1 VAL 52 HA 0.05 0.13 0.93 -0.75 4.13 4.48 2zv3H1 VAL 52 HB 0.05 0.01 -0.01 -0.04 2.12 2.12 2zv3H1 VAL 52 HG13 0.05 0.00 0.04 -0.04 0.97 1.02 2zv3H1 VAL 52 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.75 2zv3H1 VAL 53 H 0.03 0.19 0.14 -0.55 8.24 8.05 2zv3H1 VAL 53 HA 0.03 0.11 0.94 -0.75 4.13 4.46 2zv3H1 VAL 53 HB 0.02 -0.05 0.18 -0.04 2.12 2.24 2zv3H1 VAL 53 HG13 0.02 -0.00 -0.05 -0.04 0.97 0.90 2zv3H1 VAL 53 HG23 0.03 0.01 -0.05 -0.04 0.95 0.90 2zv3H1 VAL 54 H 0.03 0.66 0.36 -0.55 8.24 8.74 2zv3H1 VAL 54 HA 0.02 0.14 1.00 -0.75 4.13 4.54 2zv3H1 VAL 54 HB 0.03 -0.02 0.00 -0.04 2.12 2.09 2zv3H1 VAL 54 HG13 0.02 0.02 -0.30 -0.04 0.97 0.67 2zv3H1 VAL 54 HG23 0.03 -0.03 -0.19 -0.04 0.95 0.71 2zv3H1 LYS 55 H 0.02 0.52 0.17 -0.55 8.42 8.58 2zv3H1 LYS 55 HA 0.02 0.21 1.06 -0.75 4.32 4.85 2zv3H1 LYS 55 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 2zv3H1 LYS 55 HB3 0.01 -0.05 -0.21 -0.04 1.79 1.51 2zv3H1 LYS 55 HG2 0.02 0.18 -0.12 -0.04 1.46 1.49 2zv3H1 LYS 55 HG3 0.01 -0.08 -0.28 -0.04 1.46 1.06 2zv3H1 LYS 55 HD2 0.01 -0.06 -0.11 -0.04 1.69 1.48 2zv3H1 LYS 55 HD3 0.01 0.05 -0.34 -0.04 1.68 1.36 2zv3H1 LYS 55 HE2 0.02 -0.06 -0.24 -0.04 2.99 2.67 2zv3H1 LYS 55 HE3 0.01 -0.08 -0.10 -0.04 2.99 2.78 2zv3H1 VAL 56 H 0.01 0.46 0.32 -0.55 8.24 8.48 2zv3H1 VAL 56 HA 0.02 0.19 0.69 -0.75 4.13 4.27 2zv3H1 VAL 56 HB 0.02 -0.13 -0.03 -0.04 2.12 1.94 2zv3H1 VAL 56 HG13 0.02 0.04 -0.32 -0.04 0.97 0.67 2zv3H1 VAL 56 HG23 0.01 -0.02 -0.21 -0.04 0.95 0.69 2zv3H1 ASN 57 H 0.01 0.21 0.08 -0.55 8.53 8.28 2zv3H1 ASN 57 HA 0.01 0.07 1.05 -0.75 4.76 5.13 2zv3H1 ASN 57 HB2 0.01 0.04 0.10 -0.04 2.88 2.99 2zv3H1 ASN 57 HB3 0.00 0.05 0.21 -0.04 2.79 3.00 2zv3H1 ASN 57 HD21 0.01 0.08 -0.15 -0.04 7.03 6.93 2zv3H1 ASN 57 HD22 0.01 0.01 -0.08 -0.04 7.74 7.64 2zv3H1 SER 58 H 0.01 0.27 -0.07 -0.55 8.46 8.12 2zv3H1 SER 58 HA 0.00 0.17 0.48 -0.75 4.49 4.39 2zv3H1 SER 58 HB2 0.00 0.01 0.15 -0.04 3.95 4.07 2zv3H1 SER 58 HB3 0.00 0.30 -0.18 -0.04 3.93 4.01 2zv3H1 GLU 59 H -0.00 0.24 0.17 -0.55 8.60 8.46 2zv3H1 GLU 59 HA -0.00 0.18 0.49 -0.75 4.29 4.20 2zv3H1 GLU 59 HB2 -0.01 0.04 0.16 -0.04 2.09 2.24 2zv3H1 GLU 59 HB3 -0.00 -0.01 0.14 -0.04 1.99 2.08 2zv3H1 GLU 59 HG2 -0.01 -0.02 -0.10 -0.04 2.34 2.18 2zv3H1 GLU 59 HG3 -0.01 0.02 0.13 -0.04 2.34 2.43 2zv3H1 LYS 60 H 0.00 0.09 -0.03 -0.55 8.42 7.93 2zv3H1 LYS 60 HA 0.01 0.14 0.34 -0.75 4.32 4.06 2zv3H1 LYS 60 HB2 0.01 0.10 -0.01 -0.04 1.87 1.94 2zv3H1 LYS 60 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 2zv3H1 LYS 60 HG2 0.01 -0.12 0.04 -0.04 1.46 1.35 2zv3H1 LYS 60 HG3 0.01 0.01 -0.09 -0.04 1.46 1.35 2zv3H1 LYS 60 HD2 0.01 0.07 -0.04 -0.04 1.69 1.68 2zv3H1 LYS 60 HD3 0.00 0.03 0.00 -0.04 1.68 1.67 2zv3H1 LYS 60 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 2zv3H1 LYS 60 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 2zv3H1 GLU 61 H 0.01 0.00 -0.33 -0.55 8.60 7.74 2zv3H1 GLU 61 HA 0.02 0.15 0.35 -0.75 4.29 4.05 2zv3H1 GLU 61 HB2 0.01 0.03 0.02 -0.04 2.09 2.11 2zv3H1 GLU 61 HB3 0.01 -0.08 0.03 -0.04 1.99 1.92 2zv3H1 GLU 61 HG2 0.02 0.04 -0.20 -0.04 2.34 2.16 2zv3H1 GLU 61 HG3 0.02 0.08 -0.01 -0.04 2.34 2.40 2zv3H1 LEU 62 H 0.01 0.42 -0.27 -0.55 8.37 7.99 2zv3H1 LEU 62 HA 0.03 0.03 0.33 -0.75 4.35 3.98 2zv3H1 LEU 62 HB2 0.00 -0.03 0.06 -0.04 1.64 1.63 2zv3H1 LEU 62 HB3 -0.00 0.13 0.19 -0.04 1.64 1.92 2zv3H1 LEU 62 HG -0.02 0.02 -0.37 -0.04 1.64 1.22 2zv3H1 LEU 62 HD13 0.01 -0.03 -0.23 -0.04 0.93 0.64 2zv3H1 LEU 62 HD23 -0.02 -0.01 -0.33 -0.04 0.89 0.48 2zv3H1 ILE 63 H 0.02 0.61 -0.01 -0.55 8.25 8.32 2zv3H1 ILE 63 HA 0.10 0.04 0.59 -0.75 4.18 4.16 2zv3H1 ILE 63 HB 0.08 -0.01 0.05 -0.04 1.89 1.97 2zv3H1 ILE 63 HG12 0.02 -0.10 -0.04 -0.04 1.49 1.32 2zv3H1 ILE 63 HG13 0.03 0.14 0.21 -0.04 1.21 1.54 2zv3H1 ILE 63 HG23 -0.03 0.02 0.02 -0.04 0.93 0.89 2zv3H1 ILE 63 HD13 0.04 -0.02 -0.31 -0.04 0.88 0.55 2zv3H1 ASP 64 H 0.04 0.16 -0.71 -0.55 8.40 7.35 2zv3H1 ASP 64 HA 0.04 0.02 0.51 -0.75 4.63 4.45 2zv3H1 ASP 64 HB2 0.03 -0.14 0.41 -0.04 2.71 2.97 2zv3H1 ASP 64 HB3 0.03 -0.01 -0.01 -0.04 2.70 2.67 2zv3H1 ILE 65 H 0.06 0.43 -0.18 -0.55 8.25 8.02 2zv3H1 ILE 65 HA 0.04 0.13 0.71 -0.75 4.18 4.31 2zv3H1 ILE 65 HB 0.06 0.09 0.10 -0.04 1.89 2.10 2zv3H1 ILE 65 HG12 0.04 0.01 -0.04 -0.04 1.49 1.45 2zv3H1 ILE 65 HG13 0.04 0.06 -0.08 -0.04 1.21 1.19 2zv3H1 ILE 65 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.78 2zv3H1 ILE 65 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.73 2zv3H1 TYR 66 H 0.19 0.40 -0.06 -0.55 8.29 8.26 2zv3H1 TYR 66 HA -0.00 0.00 0.49 -0.75 4.56 4.30 2zv3H1 TYR 66 HB2 0.00 0.05 0.18 -0.04 3.06 3.25 2zv3H1 TYR 66 HB3 0.00 0.19 0.07 -0.04 2.98 3.20 2zv3H1 TYR 66 HD2 -0.00 0.02 -0.01 -0.04 7.15 7.12 2zv3H1 TYR 66 HE2 -0.00 -0.01 -0.13 -0.04 6.85 6.67 2zv3H1 ASN 67 H 0.07 0.20 -0.81 -0.55 8.53 7.44 2zv3H1 ASN 67 HA -0.06 0.02 0.36 -0.75 4.76 4.32 2zv3H1 ASN 67 HB2 0.02 0.16 0.13 -0.04 2.88 3.15 2zv3H1 ASN 67 HB3 -0.00 -0.05 0.18 -0.04 2.79 2.87 2zv3H1 ASN 67 HD21 0.05 -0.11 -0.11 -0.04 7.03 6.81 2zv3H1 ASN 67 HD22 0.04 -0.06 0.01 -0.04 7.74 7.69 2zv3H1 LYS 68 H -0.19 0.74 -0.23 -0.55 8.42 8.18 2zv3H1 LYS 68 HA -0.07 0.04 0.35 -0.75 4.32 3.89 2zv3H1 LYS 68 HB2 -0.04 0.17 -0.35 -0.04 1.87 1.61 2zv3H1 LYS 68 HB3 -0.05 -0.06 0.01 -0.04 1.79 1.65 2zv3H1 LYS 68 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 2zv3H1 LYS 68 HG3 -0.03 -0.08 0.15 -0.04 1.46 1.45 2zv3H1 LYS 68 HD2 -0.02 0.68 0.14 -0.04 1.69 2.45 2zv3H1 LYS 68 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 2zv3H1 LYS 68 HE2 -0.01 -0.07 0.05 -0.04 2.99 2.91 2zv3H1 LYS 68 HE3 -0.01 -0.00 0.06 -0.04 2.99 3.00 2zv3H1 ALA 69 H -0.10 0.33 0.06 -0.55 8.40 8.14 2zv3H1 ALA 69 HA -0.09 -0.04 0.31 -0.75 4.34 3.77 2zv3H1 ALA 69 HB3 -0.11 0.06 0.08 -0.04 1.41 1.39 2zv3H1 ARG 70 H -0.40 0.16 -0.29 -0.55 8.46 7.38 2zv3H1 ARG 70 HA -0.15 0.22 0.36 -0.75 4.34 4.02 2zv3H1 ARG 70 HB2 -0.60 -0.02 0.07 -0.04 1.90 1.31 2zv3H1 ARG 70 HB3 -0.21 -0.03 0.02 -0.04 1.80 1.55 2zv3H1 ARG 70 HG2 -0.05 -0.07 0.03 -0.04 1.67 1.54 2zv3H1 ARG 70 HG3 -0.07 0.01 0.13 -0.04 1.67 1.70 2zv3H1 ARG 70 HD2 -0.05 0.19 0.01 -0.04 3.22 3.33 2zv3H1 ARG 70 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.08 2zv3H1 SER 71 H -0.11 0.10 -1.09 -0.55 8.46 6.82 2zv3H1 SER 71 HA -0.06 0.03 0.25 -0.75 4.49 3.96 2zv3H1 SER 71 HB2 -0.06 0.14 0.05 -0.04 3.95 4.04 2zv3H1 SER 71 HB3 -0.06 -0.07 -0.00 -0.04 3.93 3.75 2zv3H1 GLU 72 H -0.06 0.43 0.07 -0.55 8.60 8.49 2zv3H1 GLU 72 HA -0.04 0.03 0.43 -0.75 4.29 3.97 2zv3H1 GLU 72 HB2 -0.04 0.01 0.09 -0.04 2.09 2.10 2zv3H1 GLU 72 HB3 -0.05 -0.17 -0.15 -0.04 1.99 1.58 2zv3H1 GLU 72 HG2 -0.03 0.03 -0.23 -0.04 2.34 2.08 2zv3H1 GLU 72 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.27 2zv3H1 GLY 73 H -0.06 -0.02 -0.34 -0.55 8.43 7.46 2zv3H1 GLY 73 HA2 -0.05 0.19 0.86 -0.51 4.01 4.50 2zv3H1 GLY 73 HA3 -0.05 -0.05 0.32 -0.51 4.01 3.72 2zv3H1 LEU 74 H -0.05 0.19 -0.22 -0.55 8.37 7.74 2zv3H1 LEU 74 HA -0.07 0.16 0.14 -0.75 4.35 3.83 2zv3H1 LEU 74 HB2 -0.05 0.00 0.10 -0.04 1.64 1.66 2zv3H1 LEU 74 HB3 -0.05 -0.06 -0.04 -0.04 1.64 1.45 2zv3H1 LEU 74 HG -0.05 0.32 0.05 -0.04 1.64 1.91 2zv3H1 LEU 74 HD13 -0.04 -0.03 0.06 -0.04 0.93 0.88 2zv3H1 LEU 74 HD23 -0.05 -0.04 -0.12 -0.04 0.89 0.64 2zv3H1 PRO 75 HA -0.06 -0.05 0.46 -0.51 4.44 4.28 2zv3H1 PRO 75 HB2 -0.13 0.21 -0.40 -0.04 2.28 1.92 2zv3H1 PRO 75 HB3 -0.11 -0.02 -0.13 -0.04 2.02 1.71 2zv3H1 PRO 75 HG2 -0.13 0.24 -0.08 -0.04 2.03 2.02 2zv3H1 PRO 75 HG3 -0.11 -0.05 -0.08 -0.04 2.03 1.75 2zv3H1 PRO 75 HD2 -0.08 -0.01 -0.32 -0.04 3.68 3.23 2zv3H1 PRO 75 HD3 -0.07 0.03 0.04 -0.04 3.65 3.62 2zv3H1 CYS 76 H -0.00 0.16 0.38 -0.55 8.50 8.49 2zv3H1 CYS 76 HA 0.02 0.35 0.70 -0.75 4.58 4.89 2zv3H1 CYS 76 HB2 0.06 -0.17 0.22 -0.04 2.97 3.03 2zv3H1 CYS 76 HB3 -0.03 0.37 -0.58 -0.04 2.97 2.70 2zv3H1 SER 77 H 0.18 0.22 0.32 -0.55 8.46 8.63 2zv3H1 SER 77 HA 0.10 0.14 0.73 -0.75 4.49 4.70 2zv3H1 SER 77 HB2 0.05 0.14 -0.24 -0.04 3.95 3.86 2zv3H1 SER 77 HB3 0.05 -0.20 0.08 -0.04 3.93 3.81 2zv3H1 ILE 78 H -0.04 0.26 0.11 -0.55 8.25 8.03 2zv3H1 ILE 78 HA -0.12 0.31 0.77 -0.75 4.18 4.38 2zv3H1 ILE 78 HB -0.86 0.10 -0.05 -0.04 1.89 1.03 2zv3H1 ILE 78 HG12 -0.23 -0.05 -0.18 -0.04 1.49 0.99 2zv3H1 ILE 78 HG13 -0.20 0.14 0.07 -0.04 1.21 1.17 2zv3H1 ILE 78 HG23 -0.41 -0.01 -0.01 -0.04 0.93 0.46 2zv3H1 ILE 78 HD13 -0.39 -0.01 -0.07 -0.04 0.88 0.37 2zv3H1 ILE 79 H -0.04 0.50 0.25 -0.55 8.25 8.41 2zv3H1 ILE 79 HA -0.03 0.22 0.98 -0.75 4.18 4.60 2zv3H1 ILE 79 HB 0.03 -0.14 0.12 -0.04 1.89 1.85 2zv3H1 ILE 79 HG12 0.03 -0.04 -0.19 -0.04 1.49 1.25 2zv3H1 ILE 79 HG13 0.12 -0.02 -0.12 -0.04 1.21 1.16 2zv3H1 ILE 79 HG23 0.02 -0.00 -0.12 -0.04 0.93 0.79 2zv3H1 ILE 79 HD13 0.02 0.07 -0.19 -0.04 0.88 0.75 2zv3H1 ARG 80 H -0.03 0.23 0.22 -0.55 8.46 8.33 2zv3H1 ARG 80 HA -0.03 0.25 0.91 -0.75 4.34 4.72 2zv3H1 ARG 80 HB2 -0.04 0.05 -0.09 -0.04 1.90 1.78 2zv3H1 ARG 80 HB3 -0.03 -0.01 0.04 -0.04 1.80 1.76 2zv3H1 ARG 80 HG2 -0.01 -0.04 -0.40 -0.04 1.67 1.17 2zv3H1 ARG 80 HG3 -0.02 0.04 -0.20 -0.04 1.67 1.45 2zv3H1 ARG 80 HD2 -0.02 0.03 -0.08 -0.04 3.22 3.11 2zv3H1 ARG 80 HD3 -0.01 -0.02 -0.10 -0.04 3.22 3.05 2zv3H1 ASP 81 H -0.02 0.56 0.16 -0.55 8.40 8.56 2zv3H1 ASP 81 HA 0.00 0.15 0.94 -0.75 4.63 4.97 2zv3H1 ASP 81 HB2 -0.02 0.08 0.09 -0.04 2.71 2.82 2zv3H1 ASP 81 HB3 -0.04 0.02 0.13 -0.04 2.70 2.77 2zv3H1 ALA 82 H 0.04 0.23 0.17 -0.55 8.40 8.29 2zv3H1 ALA 82 HA 0.02 0.09 0.39 -0.75 4.34 4.09 2zv3H1 ALA 82 HB3 0.08 0.01 0.10 -0.04 1.41 1.57 2zv3H1 GLY 83 H 0.00 -0.11 -0.52 -0.55 8.43 7.26 2zv3H1 GLY 83 HA2 -0.07 0.10 0.02 -0.51 4.01 3.56 2zv3H1 GLY 83 HA3 -0.01 0.18 0.71 -0.51 4.01 4.37 2zv3H1 HIS 84 H -0.04 -0.04 -0.02 -0.55 8.41 7.77 2zv3H1 HIS 84 HA -0.00 0.20 0.51 -0.75 4.63 4.58 2zv3H1 HIS 84 HB2 -0.00 0.04 0.11 -0.04 3.26 3.37 2zv3H1 HIS 84 HB3 -0.00 0.01 0.02 -0.04 3.20 3.19 2zv3H1 HIS 84 HD2 0.00 0.03 -0.20 -0.04 6.97 6.76 2zv3H1 HIS 84 HE1 -0.00 -0.00 -0.00 -0.04 7.75 7.70 2zv3H1 THR 85 H -0.37 -0.02 -0.38 -0.55 8.28 6.96 2zv3H1 THR 85 HA -0.09 0.28 0.90 -0.75 4.39 4.73 2zv3H1 THR 85 HB -0.12 -0.18 0.20 -0.04 4.32 4.17 2zv3H1 THR 85 HG23 -0.23 0.01 -0.07 -0.04 1.22 0.89 2zv3H1 GLN 86 H -0.05 0.08 0.12 -0.55 8.47 8.07 2zv3H1 GLN 86 HA -0.03 0.14 0.46 -0.75 4.36 4.18 2zv3H1 GLN 86 HB2 -0.02 0.05 0.09 -0.04 2.15 2.24 2zv3H1 GLN 86 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.08 2zv3H1 GLN 86 HG2 -0.03 -0.16 0.03 -0.04 2.40 2.20 2zv3H1 GLN 86 HG3 -0.02 0.07 -0.31 -0.04 2.39 2.09 2zv3H1 GLN 86 HE21 -0.01 0.00 0.01 -0.04 6.97 6.94 2zv3H1 GLN 86 HE22 -0.01 0.04 0.01 -0.04 7.69 7.69 2zv3H1 LEU 87 H -0.08 -0.15 -0.42 -0.55 8.37 7.18 2zv3H1 LEU 87 HA -0.03 0.11 0.62 -0.75 4.35 4.29 2zv3H1 LEU 87 HB2 -0.08 -0.12 -0.04 -0.04 1.64 1.35 2zv3H1 LEU 87 HB3 -0.04 0.08 -0.02 -0.04 1.64 1.61 2zv3H1 LEU 87 HG -0.05 -0.10 -0.04 -0.04 1.64 1.41 2zv3H1 LEU 87 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.80 2zv3H1 LEU 87 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 2zv3H1 GLU 88 H -0.03 0.04 0.11 -0.55 8.60 8.18 2zv3H1 GLU 88 HA -0.02 0.21 0.47 -0.75 4.29 4.19 2zv3H1 GLU 88 HB2 -0.02 -0.10 0.05 -0.04 2.09 1.98 2zv3H1 GLU 88 HB3 -0.01 0.12 0.06 -0.04 1.99 2.12 2zv3H1 GLU 88 HG2 -0.01 0.07 0.02 -0.04 2.34 2.37 2zv3H1 GLU 88 HG3 -0.01 -0.05 0.07 -0.04 2.34 2.31 2zv3H1 PRO 89 HA -0.01 0.03 0.39 -0.51 4.44 4.34 2zv3H1 PRO 89 HB2 -0.01 -0.03 0.07 -0.04 2.28 2.28 2zv3H1 PRO 89 HB3 -0.00 0.12 0.15 -0.04 2.02 2.25 2zv3H1 PRO 89 HG2 -0.00 0.00 0.13 -0.04 2.03 2.11 2zv3H1 PRO 89 HG3 -0.01 0.18 0.20 -0.04 2.03 2.36 2zv3H1 PRO 89 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 2zv3H1 PRO 89 HD3 -0.01 0.18 0.26 -0.04 3.65 4.04 2zv3H1 GLY 90 H -0.01 0.40 0.15 -0.55 8.43 8.42 2zv3H1 GLY 90 HA2 -0.01 -0.02 0.26 -0.51 4.01 3.73 2zv3H1 GLY 90 HA3 -0.01 0.09 0.45 -0.51 4.01 4.03 2zv3H1 THR 91 H -0.02 0.30 -0.11 -0.55 8.28 7.90 2zv3H1 THR 91 HA -0.02 0.07 0.48 -0.75 4.39 4.17 2zv3H1 THR 91 HB -0.02 -0.10 0.07 -0.04 4.32 4.23 2zv3H1 THR 91 HG23 -0.01 -0.02 -0.19 -0.04 1.22 0.95 2zv3H1 LEU 92 H -0.02 0.17 0.17 -0.55 8.37 8.14 2zv3H1 LEU 92 HA -0.03 0.31 0.89 -0.75 4.35 4.77 2zv3H1 LEU 92 HB2 -0.03 -0.10 0.22 -0.04 1.64 1.68 2zv3H1 LEU 92 HB3 -0.06 0.05 0.03 -0.04 1.64 1.62 2zv3H1 LEU 92 HG -0.03 0.11 0.01 -0.04 1.64 1.68 2zv3H1 LEU 92 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 2zv3H1 LEU 92 HD23 -0.05 -0.00 -0.16 -0.04 0.89 0.63 2zv3H1 THR 93 H -0.01 0.32 0.11 -0.55 8.28 8.16 2zv3H1 THR 93 HA -0.01 0.06 0.61 -0.75 4.39 4.31 2zv3H1 THR 93 HB 0.01 -0.04 -0.04 -0.04 4.32 4.21 2zv3H1 THR 93 HG23 0.00 0.02 -0.10 -0.04 1.22 1.10 2zv3H1 ALA 94 H -0.00 0.16 0.17 -0.55 8.40 8.18 2zv3H1 ALA 94 HA 0.00 0.32 0.94 -0.75 4.34 4.85 2zv3H1 ALA 94 HB3 0.02 -0.00 -0.12 -0.04 1.41 1.27 2zv3H1 VAL 95 H 0.01 0.65 0.35 -0.55 8.24 8.71 2zv3H1 VAL 95 HA -0.00 0.16 0.55 -0.75 4.13 4.09 2zv3H1 VAL 95 HB 0.03 -0.09 0.01 -0.04 2.12 2.04 2zv3H1 VAL 95 HG13 0.13 0.03 -0.14 -0.04 0.97 0.94 2zv3H1 VAL 95 HG23 -0.07 0.05 -0.02 -0.04 0.95 0.87 2zv3H1 ALA 96 H 0.06 0.25 0.17 -0.55 8.40 8.34 2zv3H1 ALA 96 HA 0.03 0.21 1.15 -0.75 4.34 4.98 2zv3H1 ALA 96 HB3 0.03 0.01 -0.20 -0.04 1.41 1.21 2zv3H1 ILE 97 H 0.01 0.70 0.29 -0.55 8.25 8.70 2zv3H1 ILE 97 HA -0.01 0.23 1.02 -0.75 4.18 4.67 2zv3H1 ILE 97 HB -0.01 -0.07 0.21 -0.04 1.89 1.98 2zv3H1 ILE 97 HG12 0.04 -0.15 -0.15 -0.04 1.49 1.19 2zv3H1 ILE 97 HG13 0.02 -0.03 -0.07 -0.04 1.21 1.10 2zv3H1 ILE 97 HG23 -0.02 0.01 -0.00 -0.04 0.93 0.88 2zv3H1 ILE 97 HD13 0.03 0.00 -0.10 -0.04 0.88 0.77 2zv3H1 GLY 98 H -0.08 0.74 0.22 -0.55 8.43 8.77 2zv3H1 GLY 98 HA2 -0.18 0.07 -0.07 -0.51 4.01 3.33 2zv3H1 GLY 98 HA3 -0.23 0.02 0.78 -0.51 4.01 4.07 2zv3H1 PRO 99 HA -0.61 0.10 0.21 -0.51 4.44 3.63 2zv3H1 PRO 99 HB2 -0.96 0.07 -0.17 -0.04 2.28 1.18 2zv3H1 PRO 99 HB3 -2.64 0.00 -0.08 -0.04 2.02 -0.74 2zv3H1 PRO 99 HG2 -0.39 -0.01 -0.04 -0.04 2.03 1.55 2zv3H1 PRO 99 HG3 -0.69 -0.04 0.00 -0.04 2.03 1.26 2zv3H1 PRO 99 HD2 -0.30 0.11 0.24 -0.04 3.68 3.69 2zv3H1 PRO 99 HD3 -0.35 0.07 0.07 -0.04 3.65 3.40 2zv3H1 GLU 100 H -0.28 0.49 -0.09 -0.55 8.60 8.17 2zv3H1 GLU 100 HA -0.10 0.09 0.09 -0.75 4.29 3.62 2zv3H1 GLU 100 HB2 -0.12 -0.03 -0.45 -0.04 2.09 1.45 2zv3H1 GLU 100 HB3 -0.07 -0.04 0.05 -0.04 1.99 1.90 2zv3H1 GLU 100 HG2 -0.11 0.19 0.26 -0.04 2.34 2.64 2zv3H1 GLU 100 HG3 -0.09 -0.02 -0.02 -0.04 2.34 2.17 2zv3H1 GLY 110 HA2 -0.05 0.03 0.20 -0.51 4.01 3.68 2zv3H1 GLY 110 HA3 -0.12 -0.00 0.13 -0.51 4.01 3.51 2zv3H1 HIS 111 H 0.06 0.18 0.09 -0.55 8.41 8.19 2zv3H1 HIS 111 HA 0.01 0.18 0.77 -0.75 4.63 4.83 2zv3H1 HIS 111 HB2 0.01 0.01 0.07 -0.04 3.26 3.31 2zv3H1 HIS 111 HB3 0.01 -0.05 0.07 -0.04 3.20 3.18 2zv3H1 HIS 111 HD2 0.00 0.01 -0.02 -0.04 6.97 6.91 2zv3H1 HIS 111 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2zv3H1 LEU 112 H 0.05 0.15 -0.16 -0.55 8.37 7.87 2zv3H1 LEU 112 HA 0.05 -0.01 0.56 -0.75 4.35 4.20 2zv3H1 LEU 112 HB2 0.03 0.03 0.04 -0.04 1.64 1.70 2zv3H1 LEU 112 HB3 0.03 0.03 0.02 -0.04 1.64 1.68 2zv3H1 LEU 112 HG 0.05 -0.05 0.04 -0.04 1.64 1.64 2zv3H1 LEU 112 HD13 0.03 0.00 -0.06 -0.04 0.93 0.86 2zv3H1 LEU 112 HD23 0.04 0.01 -0.03 -0.04 0.89 0.86 2zv3H1 LYS 113 H 0.04 0.06 0.21 -0.55 8.42 8.17 2zv3H1 LYS 113 HA 0.03 0.09 0.41 -0.75 4.32 4.10 2zv3H1 LYS 113 HB2 0.02 -0.06 0.06 -0.04 1.87 1.84 2zv3H1 LYS 113 HB3 0.02 0.04 0.08 -0.04 1.79 1.89 2zv3H1 LYS 113 HG2 0.02 -0.04 0.05 -0.04 1.46 1.45 2zv3H1 LYS 113 HG3 0.03 0.04 0.05 -0.04 1.46 1.54 2zv3H1 LYS 113 HD2 0.04 0.07 0.24 -0.04 1.69 2.01 2zv3H1 LYS 113 HD3 0.03 -0.08 0.13 -0.04 1.68 1.72 2zv3H1 LYS 113 HE2 0.03 0.03 0.05 -0.04 2.99 3.06 2zv3H1 LYS 113 HE3 0.02 0.01 0.07 -0.04 2.99 3.05 2zv3H1 LEU 114 H 0.02 0.08 0.16 -0.55 8.37 8.09 2zv3H1 LEU 114 HA 0.02 0.17 0.65 -0.75 4.35 4.43 2zv3H1 LEU 114 HB2 0.02 -0.08 0.14 -0.04 1.64 1.67 2zv3H1 LEU 114 HB3 0.02 0.13 0.04 -0.04 1.64 1.78 2zv3H1 LEU 114 HG 0.02 -0.02 0.05 -0.04 1.64 1.64 2zv3H1 LEU 114 HD13 0.01 -0.01 0.02 -0.04 0.93 0.92 2zv3H1 LEU 114 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 2zv3H1 LEU 115 H 0.02 0.56 0.14 -0.55 8.37 8.54 2zv3H1 LEU 115 HA 0.01 0.08 0.19 -0.75 4.35 3.89 2zv3H1 LEU 115 HB2 0.01 0.07 -0.31 -0.04 1.64 1.38 2zv3H1 LEU 115 HB3 0.01 0.05 -0.07 -0.04 1.64 1.59 2zv3H1 LEU 115 HG 0.01 -0.02 -0.03 -0.04 1.64 1.56 2zv3H1 LEU 115 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 2zv3H1 LEU 115 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78