============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 14 0.840 -3.071 23.995 -11.022 -99.200 -91.000 TYR 52 0.840 -18.421 4.747 -53.724 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zdiB1 PRO 5 HA 0.00 0.03 0.26 -0.51 4.44 4.22 2zdiB1 PRO 5 HB2 0.00 -0.18 0.10 -0.04 2.28 2.16 2zdiB1 PRO 5 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 2zdiB1 PRO 5 HG2 0.00 0.03 0.03 -0.04 2.03 2.05 2zdiB1 PRO 5 HG3 0.00 0.05 0.04 -0.04 2.03 2.09 2zdiB1 PRO 5 HD2 0.00 -0.02 0.03 -0.04 3.68 3.66 2zdiB1 PRO 5 HD3 0.00 0.05 0.03 -0.04 3.65 3.68 2zdiB1 PRO 6 HA 0.00 0.11 0.40 -0.51 4.44 4.44 2zdiB1 PRO 6 HB2 0.00 0.01 0.11 -0.04 2.28 2.36 2zdiB1 PRO 6 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 2zdiB1 PRO 6 HG2 0.00 0.08 0.11 -0.04 2.03 2.18 2zdiB1 PRO 6 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 2zdiB1 PRO 6 HD2 0.00 0.09 0.19 -0.04 3.68 3.93 2zdiB1 PRO 6 HD3 0.00 0.20 0.20 -0.04 3.65 4.01 2zdiB1 GLN 7 H 0.00 0.17 -0.02 -0.55 8.47 8.07 2zdiB1 GLN 7 HA 0.01 0.11 0.37 -0.75 4.36 4.09 2zdiB1 VAL 8 H 0.01 0.11 -0.36 -0.55 8.24 7.45 2zdiB1 VAL 8 HA 0.01 0.18 0.84 -0.75 4.13 4.41 2zdiB1 VAL 8 HB 0.00 0.07 0.04 -0.04 2.12 2.19 2zdiB1 VAL 8 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 2zdiB1 VAL 8 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 2zdiB1 GLN 9 H 0.01 0.64 0.08 -0.55 8.47 8.65 2zdiB1 GLN 9 HA 0.01 0.04 0.52 -0.75 4.36 4.18 2zdiB1 ALA 10 H 0.01 0.33 -0.31 -0.55 8.40 7.89 2zdiB1 ALA 10 HA 0.01 0.09 0.68 -0.75 4.34 4.37 2zdiB1 ALA 10 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 2zdiB1 MET 11 H 0.02 0.15 -0.26 -0.55 8.47 7.82 2zdiB1 MET 11 HA 0.03 0.05 0.49 -0.75 4.52 4.34 2zdiB1 MET 11 HB2 0.01 0.14 0.26 -0.04 2.15 2.52 2zdiB1 MET 11 HB3 0.01 0.00 0.09 -0.04 2.03 2.09 2zdiB1 MET 11 HG2 0.01 0.24 0.28 -0.04 2.63 3.12 2zdiB1 MET 11 HG3 0.01 -0.03 0.12 -0.04 2.56 2.62 2zdiB1 MET 11 HE3 -0.00 0.03 -0.19 -0.04 2.10 1.89 2zdiB1 LEU 12 H 0.02 0.40 -0.28 -0.55 8.37 7.97 2zdiB1 LEU 12 HA 0.03 0.07 0.58 -0.75 4.35 4.28 2zdiB1 GLY 13 H 0.02 0.26 -0.34 -0.55 8.43 7.83 2zdiB1 GLY 13 HA2 0.02 0.06 0.49 -0.51 4.01 4.06 2zdiB1 GLY 13 HA3 0.02 0.10 0.33 -0.51 4.01 3.95 2zdiB1 GLN 14 H 0.05 0.35 -0.31 -0.55 8.47 8.02 2zdiB1 GLN 14 HA 0.01 0.10 0.62 -0.75 4.36 4.34 2zdiB1 LEU 15 H 0.11 0.35 -0.14 -0.55 8.37 8.15 2zdiB1 LEU 15 HA 0.35 0.01 0.55 -0.75 4.35 4.51 2zdiB1 LEU 15 HB2 0.07 0.20 0.20 -0.04 1.64 2.06 2zdiB1 LEU 15 HB3 0.06 0.07 0.04 -0.04 1.64 1.77 2zdiB1 LEU 15 HG -0.01 -0.03 0.11 -0.04 1.64 1.68 2zdiB1 LEU 15 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.83 2zdiB1 LEU 15 HD23 0.04 -0.04 0.04 -0.04 0.89 0.89 2zdiB1 ASP 16 H 0.06 0.46 -0.31 -0.55 8.40 8.05 2zdiB1 ASP 16 HA 0.03 0.03 0.47 -0.75 4.63 4.41 2zdiB1 THR 17 H 0.03 0.22 -0.70 -0.55 8.28 7.28 2zdiB1 THR 17 HA -0.03 0.08 0.63 -0.75 4.39 4.32 2zdiB1 THR 17 HB -0.18 0.26 0.25 -0.04 4.32 4.60 2zdiB1 THR 17 HG23 -0.15 -0.03 -0.05 -0.04 1.22 0.95 2zdiB1 TYR 18 H 0.06 0.54 0.17 -0.55 8.29 8.51 2zdiB1 TYR 18 HA 0.00 0.01 0.40 -0.75 4.56 4.22 2zdiB1 TYR 18 HB2 0.00 0.01 0.24 -0.04 3.06 3.27 2zdiB1 TYR 18 HB3 0.00 0.04 -0.00 -0.04 2.98 2.98 2zdiB1 TYR 18 HD2 0.00 -0.02 -0.14 -0.04 7.15 6.95 2zdiB1 TYR 18 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.74 2zdiB1 GLN 19 H 0.13 0.66 -0.09 -0.55 8.47 8.62 2zdiB1 GLN 19 HA 0.06 0.02 0.38 -0.75 4.36 4.07 2zdiB1 GLN 20 H 0.03 0.28 -0.61 -0.55 8.47 7.63 2zdiB1 GLN 20 HA 0.01 0.06 0.66 -0.75 4.36 4.35 2zdiB1 GLN 20 HB2 0.01 0.04 0.13 -0.04 2.15 2.28 2zdiB1 GLN 20 HB3 -0.00 0.18 0.25 -0.04 2.02 2.41 2zdiB1 GLN 20 HG2 -0.01 -0.03 -0.26 -0.04 2.40 2.06 2zdiB1 GLN 20 HG3 -0.00 -0.07 0.06 -0.04 2.39 2.34 2zdiB1 GLN 20 HE21 -0.00 -0.04 0.01 -0.04 6.97 6.90 2zdiB1 GLN 20 HE22 0.00 0.02 0.05 -0.04 7.69 7.72 2zdiB1 GLN 21 H 0.00 0.70 0.09 -0.55 8.47 8.72 2zdiB1 GLN 21 HA -0.01 0.01 0.57 -0.75 4.36 4.18 2zdiB1 GLN 21 HB2 0.00 0.13 0.15 -0.04 2.15 2.39 2zdiB1 GLN 21 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.97 2zdiB1 GLN 21 HG2 -0.04 -0.05 0.04 -0.04 2.40 2.31 2zdiB1 GLN 21 HG3 -0.06 0.22 0.03 -0.04 2.39 2.54 2zdiB1 GLN 21 HE21 -0.15 -0.01 -0.02 -0.04 6.97 6.74 2zdiB1 GLN 21 HE22 -0.10 -0.00 -0.02 -0.04 7.69 7.53 2zdiB1 LEU 22 H 0.04 0.47 -0.26 -0.55 8.37 8.07 2zdiB1 LEU 22 HA 0.03 0.02 0.42 -0.75 4.35 4.06 2zdiB1 LEU 22 HB2 0.05 0.20 0.12 -0.04 1.64 1.97 2zdiB1 LEU 22 HB3 0.03 0.11 -0.01 -0.04 1.64 1.73 2zdiB1 LEU 22 HG 0.03 0.01 -0.02 -0.04 1.64 1.62 2zdiB1 LEU 22 HD13 0.02 -0.02 0.03 -0.04 0.93 0.91 2zdiB1 LEU 22 HD23 0.04 0.01 -0.01 -0.04 0.89 0.88 2zdiB1 GLN 23 H 0.02 0.28 -0.55 -0.55 8.47 7.67 2zdiB1 GLN 23 HA 0.01 0.04 0.52 -0.75 4.36 4.17 2zdiB1 GLN 23 HB2 0.01 0.24 0.20 -0.04 2.15 2.55 2zdiB1 GLN 23 HB3 0.01 -0.06 0.05 -0.04 2.02 1.97 2zdiB1 GLN 23 HG2 0.01 -0.07 0.06 -0.04 2.40 2.36 2zdiB1 GLN 23 HG3 0.01 0.31 0.20 -0.04 2.39 2.87 2zdiB1 GLN 23 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 2zdiB1 GLN 23 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 2zdiB1 LEU 24 H 0.01 0.37 -0.06 -0.55 8.37 8.14 2zdiB1 LEU 24 HA 0.00 0.02 0.43 -0.75 4.35 4.05 2zdiB1 LEU 24 HB2 0.00 0.13 0.12 -0.04 1.64 1.85 2zdiB1 LEU 24 HB3 -0.00 -0.04 0.08 -0.04 1.64 1.64 2zdiB1 LEU 24 HG -0.00 0.20 0.18 -0.04 1.64 1.98 2zdiB1 LEU 24 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 2zdiB1 LEU 24 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 2zdiB1 VAL 25 H 0.01 0.34 -0.40 -0.55 8.24 7.64 2zdiB1 VAL 25 HA 0.01 0.05 0.46 -0.75 4.13 3.89 2zdiB1 VAL 25 HB 0.01 0.10 0.10 -0.04 2.12 2.29 2zdiB1 VAL 25 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 2zdiB1 VAL 25 HG23 0.01 0.07 -0.01 -0.04 0.95 0.98 2zdiB1 ILE 26 H 0.01 0.49 -0.02 -0.55 8.25 8.17 2zdiB1 ILE 26 HA 0.01 0.05 0.47 -0.75 4.18 3.96 2zdiB1 ILE 26 HB 0.01 0.08 0.16 -0.04 1.89 2.10 2zdiB1 ILE 26 HG12 0.01 -0.05 0.06 -0.04 1.49 1.47 2zdiB1 ILE 26 HG13 0.01 0.29 0.18 -0.04 1.21 1.65 2zdiB1 ILE 26 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.84 2zdiB1 ILE 26 HD13 0.01 -0.02 0.02 -0.04 0.88 0.85 2zdiB1 GLN 27 H 0.01 0.57 -0.18 -0.55 8.47 8.32 2zdiB1 GLN 27 HA 0.00 0.03 0.51 -0.75 4.36 4.16 2zdiB1 GLN 28 H 0.00 0.53 -0.13 -0.55 8.47 8.33 2zdiB1 GLN 28 HA 0.00 -0.00 0.52 -0.75 4.36 4.12 2zdiB1 GLN 28 HB2 0.00 0.06 0.19 -0.04 2.15 2.36 2zdiB1 GLN 28 HB3 0.00 0.13 0.19 -0.04 2.02 2.30 2zdiB1 GLN 28 HG2 0.00 -0.00 0.04 -0.04 2.40 2.40 2zdiB1 GLN 28 HG3 0.00 -0.02 -0.04 -0.04 2.39 2.29 2zdiB1 GLN 28 HE21 0.00 -0.02 0.04 -0.04 6.97 6.95 2zdiB1 GLN 28 HE22 0.00 0.06 0.06 -0.04 7.69 7.77 2zdiB1 LYS 29 H 0.00 0.31 -0.49 -0.55 8.42 7.69 2zdiB1 LYS 29 HA 0.00 0.01 0.44 -0.75 4.32 4.03 2zdiB1 LYS 29 HB2 0.01 0.16 0.12 -0.04 1.87 2.12 2zdiB1 LYS 29 HB3 0.00 0.10 0.22 -0.04 1.79 2.08 2zdiB1 LYS 29 HG2 0.00 -0.04 -0.09 -0.04 1.46 1.29 2zdiB1 LYS 29 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 2zdiB1 LYS 29 HD2 0.01 0.08 -0.11 -0.04 1.69 1.62 2zdiB1 LYS 29 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2zdiB1 LYS 29 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 2zdiB1 LYS 29 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 2zdiB1 GLN 30 H 0.00 0.48 -0.15 -0.55 8.47 8.26 2zdiB1 GLN 30 HA 0.00 0.03 0.60 -0.75 4.36 4.24 2zdiB1 GLN 30 HB2 0.00 0.14 0.18 -0.04 2.15 2.43 2zdiB1 GLN 30 HB3 0.00 -0.07 0.06 -0.04 2.02 1.97 2zdiB1 GLN 30 HG2 0.00 -0.07 0.05 -0.04 2.40 2.35 2zdiB1 GLN 30 HG3 0.00 0.40 0.16 -0.04 2.39 2.91 2zdiB1 GLN 30 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 2zdiB1 GLN 30 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.60 2zdiB1 LYS 31 H 0.00 0.43 -0.15 -0.55 8.42 8.15 2zdiB1 LYS 31 HA 0.00 0.01 0.43 -0.75 4.32 4.01 2zdiB1 LYS 31 HB2 0.00 0.03 0.15 -0.04 1.87 2.01 2zdiB1 LYS 31 HB3 0.00 0.18 0.23 -0.04 1.79 2.16 2zdiB1 LYS 31 HG2 0.00 -0.02 -0.30 -0.04 1.46 1.10 2zdiB1 LYS 31 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 2zdiB1 LYS 31 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2zdiB1 LYS 31 HD3 0.00 0.04 0.05 -0.04 1.68 1.73 2zdiB1 LYS 31 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2zdiB1 LYS 31 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2zdiB1 VAL 32 H 0.00 0.59 -0.07 -0.55 8.24 8.22 2zdiB1 VAL 32 HA 0.00 -0.02 0.37 -0.75 4.13 3.73 2zdiB1 VAL 32 HB 0.00 0.10 0.10 -0.04 2.12 2.28 2zdiB1 VAL 32 HG13 0.00 -0.03 -0.10 -0.04 0.97 0.80 2zdiB1 VAL 32 HG23 0.00 0.08 0.07 -0.04 0.95 1.06 2zdiB1 GLN 33 H 0.00 0.39 -0.41 -0.55 8.47 7.91 2zdiB1 GLN 33 HA 0.00 0.01 0.44 -0.75 4.36 4.06 2zdiB1 GLN 33 HB2 0.00 0.12 0.20 -0.04 2.15 2.43 2zdiB1 GLN 33 HB3 0.00 0.13 0.24 -0.04 2.02 2.35 2zdiB1 GLN 33 HG2 0.00 -0.01 0.02 -0.04 2.40 2.38 2zdiB1 GLN 33 HG3 0.00 -0.04 -0.17 -0.04 2.39 2.15 2zdiB1 GLN 33 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 2zdiB1 GLN 33 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2zdiB1 ALA 34 H 0.00 0.64 0.00 -0.55 8.40 8.50 2zdiB1 ALA 34 HA 0.00 -0.01 0.48 -0.75 4.34 4.05 2zdiB1 ALA 34 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 2zdiB1 ASP 35 H 0.00 0.65 -0.14 -0.55 8.40 8.36 2zdiB1 ASP 35 HA 0.00 -0.01 0.50 -0.75 4.63 4.37 2zdiB1 ASP 35 HB2 0.00 0.16 0.16 -0.04 2.71 2.99 2zdiB1 ASP 35 HB3 0.00 -0.06 -0.01 -0.04 2.70 2.59 2zdiB1 LEU 36 H 0.00 0.57 -0.22 -0.55 8.37 8.18 2zdiB1 LEU 36 HA 0.00 -0.01 0.44 -0.75 4.35 4.02 2zdiB1 LEU 36 HB2 0.00 0.14 0.13 -0.04 1.64 1.87 2zdiB1 LEU 36 HB3 0.00 0.16 0.18 -0.04 1.64 1.95 2zdiB1 LEU 36 HG 0.00 -0.04 -0.07 -0.04 1.64 1.49 2zdiB1 LEU 36 HD13 0.00 -0.03 0.11 -0.04 0.93 0.97 2zdiB1 LEU 36 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 2zdiB1 ASN 37 H 0.00 0.51 -0.06 -0.55 8.53 8.44 2zdiB1 ASN 37 HA 0.00 0.00 0.49 -0.75 4.76 4.50 2zdiB1 ASN 37 HB2 0.00 0.17 0.22 -0.04 2.88 3.23 2zdiB1 ASN 37 HB3 0.00 -0.05 0.05 -0.04 2.79 2.74 2zdiB1 ASN 37 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.91 2zdiB1 ASN 37 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 2zdiB1 GLU 38 H 0.00 0.61 -0.12 -0.55 8.60 8.55 2zdiB1 GLU 38 HA 0.00 -0.01 0.35 -0.75 4.29 3.88 2zdiB1 GLU 38 HB2 0.00 0.10 0.16 -0.04 2.09 2.31 2zdiB1 GLU 38 HB3 0.00 0.09 0.12 -0.04 1.99 2.17 2zdiB1 GLU 38 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 2zdiB1 GLU 38 HG3 0.00 -0.02 0.05 -0.04 2.34 2.32 2zdiB1 ALA 39 H 0.00 0.53 -0.22 -0.55 8.40 8.16 2zdiB1 ALA 39 HA 0.00 0.01 0.47 -0.75 4.34 4.07 2zdiB1 ALA 39 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2zdiB1 LYS 40 H 0.00 0.66 -0.04 -0.55 8.42 8.48 2zdiB1 LYS 40 HA 0.00 -0.01 0.48 -0.75 4.32 4.04 2zdiB1 LYS 40 HB2 0.00 0.17 0.25 -0.04 1.87 2.25 2zdiB1 LYS 40 HB3 0.00 -0.06 0.02 -0.04 1.79 1.71 2zdiB1 LYS 40 HG2 0.00 -0.07 0.07 -0.04 1.46 1.42 2zdiB1 LYS 40 HG3 0.00 0.11 0.11 -0.04 1.46 1.63 2zdiB1 LYS 40 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 2zdiB1 LYS 40 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2zdiB1 LYS 40 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 2zdiB1 LYS 40 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 2zdiB1 LYS 41 H 0.00 0.63 -0.05 -0.55 8.42 8.45 2zdiB1 LYS 41 HA 0.00 0.00 0.39 -0.75 4.32 3.96 2zdiB1 LYS 41 HB2 0.00 0.04 0.10 -0.04 1.87 1.98 2zdiB1 LYS 41 HB3 0.00 0.08 0.05 -0.04 1.79 1.88 2zdiB1 LYS 41 HG2 0.00 -0.03 -0.00 -0.04 1.46 1.39 2zdiB1 LYS 41 HG3 0.00 -0.02 0.03 -0.04 1.46 1.42 2zdiB1 LYS 41 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.62 2zdiB1 LYS 41 HD3 0.00 0.02 -0.07 -0.04 1.68 1.60 2zdiB1 LYS 41 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 2zdiB1 LYS 41 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2zdiB1 ALA 42 H 0.00 0.42 -0.33 -0.55 8.40 7.95 2zdiB1 ALA 42 HA 0.01 0.02 0.50 -0.75 4.34 4.11 2zdiB1 ALA 42 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 2zdiB1 LEU 43 H 0.00 0.55 -0.11 -0.55 8.37 8.26 2zdiB1 LEU 43 HA 0.00 -0.02 0.37 -0.75 4.35 3.95 2zdiB1 LEU 43 HB2 0.00 0.04 0.11 -0.04 1.64 1.75 2zdiB1 LEU 43 HB3 0.00 0.15 0.22 -0.04 1.64 1.97 2zdiB1 LEU 43 HG 0.00 -0.01 -0.19 -0.04 1.64 1.41 2zdiB1 LEU 43 HD13 0.00 -0.03 0.06 -0.04 0.93 0.92 2zdiB1 LEU 43 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 2zdiB1 GLU 44 H 0.00 0.60 -0.04 -0.55 8.60 8.62 2zdiB1 GLU 44 HA 0.00 -0.00 0.37 -0.75 4.29 3.90 2zdiB1 GLU 44 HB2 0.00 -0.04 0.09 -0.04 2.09 2.10 2zdiB1 GLU 44 HB3 0.00 -0.00 0.10 -0.04 1.99 2.05 2zdiB1 GLU 44 HG2 0.00 0.13 0.14 -0.04 2.34 2.57 2zdiB1 GLU 44 HG3 0.00 0.01 -0.14 -0.04 2.34 2.17 2zdiB1 GLU 45 H 0.00 0.31 -0.67 -0.55 8.60 7.70 2zdiB1 GLU 45 HA 0.00 0.05 0.55 -0.75 4.29 4.14 2zdiB1 GLU 45 HB2 0.01 0.15 0.14 -0.04 2.09 2.35 2zdiB1 GLU 45 HB3 0.01 0.13 0.12 -0.04 1.99 2.21 2zdiB1 GLU 45 HG2 0.01 -0.04 0.00 -0.04 2.34 2.28 2zdiB1 GLU 45 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.22 2zdiB1 ILE 46 H 0.00 0.44 -0.04 -0.55 8.25 8.10 2zdiB1 ILE 46 HA 0.00 0.05 0.51 -0.75 4.18 3.99 2zdiB1 ILE 46 HB 0.00 0.13 0.17 -0.04 1.89 2.15 2zdiB1 ILE 46 HG12 0.00 -0.09 -0.07 -0.04 1.49 1.29 2zdiB1 ILE 46 HG13 0.01 -0.03 -0.02 -0.04 1.21 1.13 2zdiB1 ILE 46 HG23 -0.00 -0.03 -0.18 -0.04 0.93 0.68 2zdiB1 ILE 46 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 2zdiB1 GLU 47 H 0.00 0.44 -0.14 -0.55 8.60 8.35 2zdiB1 GLU 47 HA -0.00 0.01 0.36 -0.75 4.29 3.91 2zdiB1 GLU 47 HB2 0.00 0.13 0.05 -0.04 2.09 2.24 2zdiB1 GLU 47 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 2zdiB1 GLU 47 HG2 0.00 0.17 0.04 -0.04 2.34 2.50 2zdiB1 GLU 47 HG3 0.00 -0.05 -0.05 -0.04 2.34 2.20 2zdiB1 THR 48 H 0.00 0.24 -0.61 -0.55 8.28 7.36 2zdiB1 THR 48 HA 0.00 0.04 0.37 -0.75 4.39 4.05 2zdiB1 THR 48 HB 0.00 0.05 -0.01 -0.04 4.32 4.32 2zdiB1 THR 48 HG23 0.00 -0.03 0.09 -0.04 1.22 1.23 2zdiB1 LEU 49 H 0.00 0.38 -0.63 -0.55 8.37 7.58 2zdiB1 LEU 49 HA 0.00 0.13 0.70 -0.75 4.35 4.43 2zdiB1 LEU 49 HB2 -0.00 0.05 0.05 -0.04 1.64 1.69 2zdiB1 LEU 49 HB3 0.00 -0.08 0.08 -0.04 1.64 1.60 2zdiB1 LEU 49 HG 0.00 0.10 0.08 -0.04 1.64 1.79 2zdiB1 LEU 49 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.81 2zdiB1 LEU 49 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.66 2zdiB1 PRO 50 HA -0.00 0.09 0.58 -0.51 4.44 4.60 2zdiB1 PRO 50 HB2 -0.00 -0.15 0.01 -0.04 2.28 2.10 2zdiB1 PRO 50 HB3 0.00 0.09 0.14 -0.04 2.02 2.21 2zdiB1 PRO 50 HG2 0.00 -0.08 0.10 -0.04 2.03 2.02 2zdiB1 PRO 50 HG3 0.00 0.09 0.08 -0.04 2.03 2.16 2zdiB1 PRO 50 HD2 0.00 0.11 0.28 -0.04 3.68 4.04 2zdiB1 PRO 50 HD3 0.00 0.21 0.18 -0.04 3.65 4.00 2zdiB1 ASP 51 H -0.00 0.17 0.19 -0.55 8.40 8.21 2zdiB1 ASP 51 HA -0.01 0.08 0.39 -0.75 4.63 4.34 2zdiB1 ASP 51 HB2 -0.01 0.00 0.08 -0.04 2.71 2.74 2zdiB1 ASP 51 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.74 2zdiB1 ASP 52 H -0.01 0.01 -0.39 -0.55 8.40 7.47 2zdiB1 ASP 52 HA -0.01 0.11 0.45 -0.75 4.63 4.42 2zdiB1 ASP 52 HB2 -0.01 0.03 0.08 -0.04 2.71 2.78 2zdiB1 ASP 52 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.67 2zdiB1 ALA 53 H -0.01 0.57 -0.45 -0.55 8.40 7.96 2zdiB1 ALA 53 HA 0.00 -0.03 0.39 -0.75 4.34 3.95 2zdiB1 ALA 53 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.41 2zdiB1 GLN 54 H 0.01 0.11 0.17 -0.55 8.47 8.21 2zdiB1 GLN 54 HA -0.09 0.15 0.79 -0.75 4.36 4.46 2zdiB1 GLN 54 HB2 0.05 -0.05 0.21 -0.04 2.15 2.32 2zdiB1 GLN 54 HB3 -0.09 0.01 0.02 -0.04 2.02 1.92 2zdiB1 GLN 54 HG2 -0.05 0.04 0.01 -0.04 2.40 2.37 2zdiB1 GLN 54 HG3 -0.00 0.05 0.06 -0.04 2.39 2.46 2zdiB1 GLN 54 HE21 0.03 -0.03 0.02 -0.04 6.97 6.94 2zdiB1 GLN 54 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 2zdiB1 ILE 55 H -0.14 0.30 0.19 -0.55 8.25 8.06 2zdiB1 ILE 55 HA 0.03 0.20 0.88 -0.75 4.18 4.53 2zdiB1 ILE 55 HB 0.01 0.04 -0.05 -0.04 1.89 1.84 2zdiB1 ILE 55 HG12 -0.03 -0.04 -0.42 -0.04 1.49 0.95 2zdiB1 ILE 55 HG13 -0.08 0.01 -0.47 -0.04 1.21 0.62 2zdiB1 ILE 55 HG23 -0.02 0.03 -0.25 -0.04 0.93 0.65 2zdiB1 ILE 55 HD13 -0.00 0.00 -0.39 -0.04 0.88 0.45 2zdiB1 TYR 56 H 0.16 0.22 0.11 -0.55 8.29 8.23 2zdiB1 TYR 56 HA 0.00 0.12 1.04 -0.75 4.56 4.97 2zdiB1 TYR 56 HB2 0.00 -0.01 0.07 -0.04 3.06 3.08 2zdiB1 TYR 56 HB3 0.00 0.04 -0.12 -0.04 2.98 2.86 2zdiB1 TYR 56 HD2 0.00 0.01 -0.20 -0.04 7.15 6.92 2zdiB1 TYR 56 HE2 0.00 0.01 -0.08 -0.04 6.85 6.74 2zdiB1 LYS 57 H 0.04 0.69 0.36 -0.55 8.42 8.96 2zdiB1 LYS 57 HA 0.04 0.18 0.88 -0.75 4.32 4.66 2zdiB1 LYS 57 HB2 0.01 -0.04 -0.02 -0.04 1.87 1.78 2zdiB1 LYS 57 HB3 0.01 -0.00 0.05 -0.04 1.79 1.81 2zdiB1 LYS 57 HG2 0.02 0.07 -0.28 -0.04 1.46 1.23 2zdiB1 LYS 57 HG3 0.01 0.02 0.03 -0.04 1.46 1.49 2zdiB1 LYS 57 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.55 2zdiB1 LYS 57 HD3 0.00 -0.04 -0.14 -0.04 1.68 1.46 2zdiB1 LYS 57 HE2 0.01 0.04 -0.12 -0.04 2.99 2.88 2zdiB1 LYS 57 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 2zdiB1 THR 58 H 0.03 0.19 0.15 -0.55 8.28 8.09 2zdiB1 THR 58 HA 0.03 0.24 1.03 -0.75 4.39 4.94 2zdiB1 THR 58 HB 0.02 -0.06 0.15 -0.04 4.32 4.38 2zdiB1 THR 58 HG23 0.01 0.02 -0.13 -0.04 1.22 1.08 2zdiB1 VAL 59 H 0.02 0.40 -0.14 -0.55 8.24 7.96 2zdiB1 VAL 59 HA 0.01 0.16 0.83 -0.75 4.13 4.38 2zdiB1 VAL 59 HB 0.01 -0.06 0.08 -0.04 2.12 2.11 2zdiB1 VAL 59 HG13 0.01 0.00 -0.05 -0.04 0.97 0.89 2zdiB1 VAL 59 HG23 0.01 0.01 -0.20 -0.04 0.95 0.72 2zdiB1 GLY 60 H 0.01 0.26 -0.08 -0.55 8.43 8.07 2zdiB1 GLY 60 HA2 0.01 0.06 0.31 -0.51 4.01 3.87 2zdiB1 GLY 60 HA3 0.01 -0.00 0.52 -0.51 4.01 4.02 2zdiB1 THR 61 H 0.01 0.13 0.27 -0.55 8.28 8.14 2zdiB1 THR 61 HA 0.00 0.13 0.58 -0.75 4.39 4.36 2zdiB1 THR 61 HB 0.00 -0.00 0.09 -0.04 4.32 4.37 2zdiB1 THR 61 HG23 0.00 -0.01 0.11 -0.04 1.22 1.28 2zdiB1 LEU 62 H 0.01 0.40 -0.17 -0.55 8.37 8.07 2zdiB1 LEU 62 HA 0.01 0.20 0.61 -0.75 4.35 4.41 2zdiB1 LEU 62 HB2 0.01 0.03 0.03 -0.04 1.64 1.67 2zdiB1 LEU 62 HB3 0.02 -0.02 0.05 -0.04 1.64 1.64 2zdiB1 LEU 62 HG 0.01 -0.08 -0.02 -0.04 1.64 1.50 2zdiB1 LEU 62 HD13 0.01 0.01 0.00 -0.04 0.93 0.90 2zdiB1 LEU 62 HD23 0.01 0.03 -0.06 -0.04 0.89 0.82 2zdiB1 ILE 63 H 0.03 0.23 0.12 -0.55 8.25 8.07 2zdiB1 ILE 63 HA 0.05 0.22 0.96 -0.75 4.18 4.65 2zdiB1 ILE 63 HB 0.03 -0.04 0.09 -0.04 1.89 1.92 2zdiB1 ILE 63 HG12 0.03 0.04 -0.07 -0.04 1.49 1.45 2zdiB1 ILE 63 HG13 0.02 0.02 -0.40 -0.04 1.21 0.81 2zdiB1 ILE 63 HG23 0.11 0.00 -0.26 -0.04 0.93 0.75 2zdiB1 ILE 63 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.73 2zdiB1 VAL 64 H 0.05 0.51 0.19 -0.55 8.24 8.45 2zdiB1 VAL 64 HA 0.06 0.19 1.02 -0.75 4.13 4.64 2zdiB1 VAL 64 HB 0.01 0.05 0.00 -0.04 2.12 2.14 2zdiB1 VAL 64 HG13 0.02 0.00 -0.16 -0.04 0.97 0.79 2zdiB1 VAL 64 HG23 0.00 -0.01 -0.20 -0.04 0.95 0.70 2zdiB1 LYS 65 H 0.02 0.17 0.14 -0.55 8.42 8.20 2zdiB1 LYS 65 HA -0.41 0.13 0.81 -0.75 4.32 4.10 2zdiB1 LYS 65 HB2 -0.09 -0.02 0.11 -0.04 1.87 1.83 2zdiB1 LYS 65 HB3 -0.10 -0.05 0.25 -0.04 1.79 1.85 2zdiB1 LYS 65 HG2 -0.30 0.06 -0.08 -0.04 1.46 1.10 2zdiB1 LYS 65 HG3 -1.02 0.06 -0.04 -0.04 1.46 0.42 2zdiB1 LYS 65 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.60 2zdiB1 LYS 65 HD3 -0.06 -0.04 0.03 -0.04 1.68 1.57 2zdiB1 LYS 65 HE2 -0.11 0.01 -0.01 -0.04 2.99 2.84 2zdiB1 LYS 65 HE3 -0.15 -0.00 -0.02 -0.04 2.99 2.78 2zdiB1 THR 66 H -0.15 0.18 0.27 -0.55 8.28 8.03 2zdiB1 THR 66 HA -0.07 0.16 0.83 -0.75 4.39 4.56 2zdiB1 THR 66 HB -0.04 0.01 -0.04 -0.04 4.32 4.21 2zdiB1 THR 66 HG23 -0.04 0.01 -0.15 -0.04 1.22 1.00 2zdiB1 THR 67 H -0.05 0.05 0.19 -0.55 8.28 7.93 2zdiB1 THR 67 HA -0.07 0.37 1.08 -0.75 4.39 5.02 2zdiB1 THR 67 HB -0.05 0.14 -0.02 -0.04 4.32 4.35 2zdiB1 THR 67 HG23 -0.03 -0.16 0.07 -0.04 1.22 1.05 2zdiB1 LYS 68 H -0.03 0.46 0.20 -0.55 8.42 8.50 2zdiB1 LYS 68 HA -0.02 0.05 0.36 -0.75 4.32 3.96 2zdiB1 LYS 68 HB2 -0.01 0.15 0.12 -0.04 1.87 2.08 2zdiB1 LYS 68 HB3 -0.01 -0.04 0.16 -0.04 1.79 1.86 2zdiB1 LYS 68 HG2 -0.01 -0.12 -0.17 -0.04 1.46 1.12 2zdiB1 LYS 68 HG3 -0.01 0.11 -0.02 -0.04 1.46 1.51 2zdiB1 LYS 68 HD2 -0.01 0.16 -0.42 -0.04 1.69 1.39 2zdiB1 LYS 68 HD3 -0.01 -0.18 -0.12 -0.04 1.68 1.34 2zdiB1 LYS 68 HE2 -0.00 -0.16 -0.08 -0.04 2.99 2.70 2zdiB1 LYS 68 HE3 -0.00 0.17 0.02 -0.04 2.99 3.14 2zdiB1 GLU 69 H -0.02 0.16 -0.09 -0.55 8.60 8.10 2zdiB1 GLU 69 HA -0.01 0.11 0.39 -0.75 4.29 4.03 2zdiB1 GLU 69 HB2 -0.01 0.07 0.11 -0.04 2.09 2.21 2zdiB1 GLU 69 HB3 -0.02 -0.07 0.11 -0.04 1.99 1.97 2zdiB1 GLU 69 HG2 -0.01 0.01 -0.45 -0.04 2.34 1.85 2zdiB1 GLU 69 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.30 2zdiB1 LYS 70 H -0.02 0.06 -0.14 -0.55 8.42 7.77 2zdiB1 LYS 70 HA -0.01 0.06 0.44 -0.75 4.32 4.06 2zdiB1 LYS 70 HB2 -0.02 -0.10 0.19 -0.04 1.87 1.89 2zdiB1 LYS 70 HB3 -0.01 0.03 0.05 -0.04 1.79 1.82 2zdiB1 LYS 70 HG2 -0.01 0.03 0.04 -0.04 1.46 1.48 2zdiB1 LYS 70 HG3 -0.02 -0.03 0.08 -0.04 1.46 1.45 2zdiB1 LYS 70 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 2zdiB1 LYS 70 HD3 -0.01 0.02 0.03 -0.04 1.68 1.67 2zdiB1 LYS 70 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 2zdiB1 LYS 70 HE3 -0.02 0.01 0.02 -0.04 2.99 2.97 2zdiB1 ALA 71 H -0.02 0.89 -0.03 -0.55 8.40 8.70 2zdiB1 ALA 71 HA -0.01 -0.04 0.32 -0.75 4.34 3.86 2zdiB1 ALA 71 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 2zdiB1 VAL 72 H -0.01 0.65 -0.20 -0.55 8.24 8.13 2zdiB1 VAL 72 HA -0.00 0.02 0.43 -0.75 4.13 3.83 2zdiB1 VAL 72 HB -0.00 0.06 0.06 -0.04 2.12 2.20 2zdiB1 VAL 72 HG13 -0.01 0.05 0.04 -0.04 0.97 1.01 2zdiB1 VAL 72 HG23 -0.00 -0.02 0.01 -0.04 0.95 0.90 2zdiB1 GLN 73 H -0.01 0.42 -0.14 -0.55 8.47 8.20 2zdiB1 GLN 73 HA -0.00 0.05 0.61 -0.75 4.36 4.26 2zdiB1 GLN 73 HB2 -0.01 0.12 0.25 -0.04 2.15 2.47 2zdiB1 GLN 73 HB3 -0.00 -0.05 0.03 -0.04 2.02 1.95 2zdiB1 GLN 73 HG2 -0.00 -0.03 0.05 -0.04 2.40 2.37 2zdiB1 GLN 73 HG3 -0.01 0.29 0.11 -0.04 2.39 2.74 2zdiB1 GLN 73 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 2zdiB1 GLN 73 HE22 -0.01 0.00 -0.12 -0.04 7.69 7.52 2zdiB1 GLU 74 H -0.00 0.63 0.05 -0.55 8.60 8.73 2zdiB1 GLU 74 HA -0.00 -0.00 0.39 -0.75 4.29 3.92 2zdiB1 GLU 74 HB2 -0.00 0.11 0.09 -0.04 2.09 2.24 2zdiB1 GLU 74 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 2zdiB1 GLU 74 HG2 -0.00 -0.07 0.05 -0.04 2.34 2.28 2zdiB1 GLU 74 HG3 -0.01 0.56 0.05 -0.04 2.34 2.91 2zdiB1 LEU 75 H -0.00 0.56 -0.20 -0.55 8.37 8.18 2zdiB1 LEU 75 HA 0.00 0.01 0.45 -0.75 4.35 4.05 2zdiB1 LEU 75 HB2 -0.00 0.09 0.18 -0.04 1.64 1.87 2zdiB1 LEU 75 HB3 0.00 -0.02 -0.00 -0.04 1.64 1.58 2zdiB1 LEU 75 HG 0.00 0.00 0.04 -0.04 1.64 1.65 2zdiB1 LEU 75 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.72 2zdiB1 LEU 75 HD23 0.00 0.01 0.04 -0.04 0.89 0.91 2zdiB1 LYS 76 H -0.00 0.48 -0.21 -0.55 8.42 8.14 2zdiB1 LYS 76 HA 0.00 0.01 0.52 -0.75 4.32 4.10 2zdiB1 LYS 76 HB2 -0.00 0.16 0.29 -0.04 1.87 2.28 2zdiB1 LYS 76 HB3 -0.00 -0.07 0.04 -0.04 1.79 1.71 2zdiB1 LYS 76 HG2 -0.00 -0.07 0.08 -0.04 1.46 1.43 2zdiB1 LYS 76 HG3 -0.00 0.12 0.12 -0.04 1.46 1.66 2zdiB1 LYS 76 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.63 2zdiB1 LYS 76 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 2zdiB1 LYS 76 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.93 2zdiB1 LYS 76 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2zdiB1 GLU 77 H -0.00 0.63 -0.07 -0.55 8.60 8.61 2zdiB1 GLU 77 HA 0.00 -0.01 0.50 -0.75 4.29 4.03 2zdiB1 GLU 77 HB2 -0.00 0.18 0.18 -0.04 2.09 2.41 2zdiB1 GLU 77 HB3 0.00 0.00 -0.04 -0.04 1.99 1.91 2zdiB1 GLU 77 HG2 -0.00 -0.05 0.07 -0.04 2.34 2.31 2zdiB1 GLU 77 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 2zdiB1 LYS 78 H 0.00 0.62 -0.08 -0.55 8.42 8.41 2zdiB1 LYS 78 HA 0.00 -0.02 0.36 -0.75 4.32 3.91 2zdiB1 LYS 78 HB2 0.00 0.11 0.15 -0.04 1.87 2.10 2zdiB1 LYS 78 HB3 0.00 0.10 0.15 -0.04 1.79 2.00 2zdiB1 LYS 78 HG2 0.00 -0.01 -0.13 -0.04 1.46 1.28 2zdiB1 LYS 78 HG3 0.00 -0.04 0.04 -0.04 1.46 1.41 2zdiB1 LYS 78 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 2zdiB1 LYS 78 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 2zdiB1 LYS 78 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2zdiB1 LYS 78 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.95 2zdiB1 ILE 79 H 0.00 0.53 -0.24 -0.55 8.25 7.99 2zdiB1 ILE 79 HA 0.00 0.02 0.41 -0.75 4.18 3.85 2zdiB1 ILE 79 HB 0.00 0.15 0.19 -0.04 1.89 2.19 2zdiB1 ILE 79 HG12 0.00 -0.09 -0.03 -0.04 1.49 1.34 2zdiB1 ILE 79 HG13 0.00 0.29 0.11 -0.04 1.21 1.57 2zdiB1 ILE 79 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 2zdiB1 ILE 79 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 2zdiB1 GLU 80 H 0.00 0.52 -0.06 -0.55 8.60 8.52 2zdiB1 GLU 80 HA 0.00 0.01 0.48 -0.75 4.29 4.03 2zdiB1 GLU 80 HB2 0.00 0.10 0.22 -0.04 2.09 2.37 2zdiB1 GLU 80 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 2zdiB1 GLU 80 HG2 0.00 -0.06 0.06 -0.04 2.34 2.31 2zdiB1 GLU 80 HG3 0.00 0.21 0.14 -0.04 2.34 2.65 2zdiB1 THR 81 H 0.00 0.76 0.03 -0.55 8.28 8.53 2zdiB1 THR 81 HA 0.00 -0.01 0.50 -0.75 4.39 4.13 2zdiB1 THR 81 HB 0.00 -0.05 0.04 -0.04 4.32 4.27 2zdiB1 THR 81 HG23 0.00 -0.00 0.04 -0.04 1.22 1.22 2zdiB1 LEU 82 H 0.00 0.35 -0.57 -0.55 8.37 7.61 2zdiB1 LEU 82 HA 0.00 0.02 0.53 -0.75 4.35 4.14 2zdiB1 LEU 82 HB2 0.00 0.42 0.20 -0.04 1.64 2.23 2zdiB1 LEU 82 HB3 0.00 0.08 0.13 -0.04 1.64 1.81 2zdiB1 LEU 82 HG 0.00 0.02 0.00 -0.04 1.64 1.63 2zdiB1 LEU 82 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 2zdiB1 LEU 82 HD23 0.00 -0.05 -0.23 -0.04 0.89 0.57 2zdiB1 GLU 83 H 0.00 0.51 0.06 -0.55 8.60 8.63 2zdiB1 GLU 83 HA 0.00 0.06 0.57 -0.75 4.29 4.18 2zdiB1 GLU 83 HB2 0.00 0.09 0.23 -0.04 2.09 2.37 2zdiB1 GLU 83 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 2zdiB1 GLU 83 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 2zdiB1 GLU 83 HG3 0.00 0.32 0.11 -0.04 2.34 2.73 2zdiB1 VAL 84 H 0.00 0.65 -0.02 -0.55 8.24 8.32 2zdiB1 VAL 84 HA 0.00 0.02 0.51 -0.75 4.13 3.92 2zdiB1 VAL 84 HB 0.00 0.10 0.15 -0.04 2.12 2.33 2zdiB1 VAL 84 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 2zdiB1 VAL 84 HG23 0.00 0.05 0.06 -0.04 0.95 1.03 2zdiB1 ARG 85 H 0.00 0.46 -0.31 -0.55 8.46 8.05 2zdiB1 ARG 85 HA 0.00 -0.01 0.47 -0.75 4.34 4.05 2zdiB1 ARG 85 HB2 0.00 0.38 0.28 -0.04 1.90 2.52 2zdiB1 ARG 85 HB3 0.00 0.10 0.05 -0.04 1.80 1.91 2zdiB1 ARG 85 HG2 0.00 -0.05 0.10 -0.04 1.67 1.68 2zdiB1 ARG 85 HG3 0.00 0.00 0.05 -0.04 1.67 1.69 2zdiB1 ARG 85 HD2 0.00 0.04 -0.04 -0.04 3.22 3.19 2zdiB1 ARG 85 HD3 0.00 -0.07 0.09 -0.04 3.22 3.20 2zdiB1 LEU 86 H 0.00 0.22 -0.79 -0.55 8.37 7.25 2zdiB1 LEU 86 HA 0.00 0.07 0.62 -0.75 4.35 4.29 2zdiB1 LEU 86 HB2 0.00 0.19 0.15 -0.04 1.64 1.94 2zdiB1 LEU 86 HB3 0.00 0.16 0.17 -0.04 1.64 1.93 2zdiB1 LEU 86 HG 0.00 -0.05 -0.04 -0.04 1.64 1.51 2zdiB1 LEU 86 HD13 0.00 -0.02 0.07 -0.04 0.93 0.94 2zdiB1 LEU 86 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 2zdiB1 ASN 87 H 0.00 0.43 0.02 -0.55 8.53 8.43 2zdiB1 ASN 87 HA 0.00 0.06 0.65 -0.75 4.76 4.72 2zdiB1 ASN 87 HB2 0.00 0.10 0.23 -0.04 2.88 3.17 2zdiB1 ASN 87 HB3 0.00 -0.05 0.04 -0.04 2.79 2.75 2zdiB1 ASN 87 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.97 2zdiB1 ASN 87 HD22 0.00 -0.02 0.00 -0.04 7.74 7.69 2zdiB1 ALA 88 H 0.00 0.58 -0.12 -0.55 8.40 8.31 2zdiB1 ALA 88 HA 0.00 0.02 0.53 -0.75 4.34 4.15 2zdiB1 ALA 88 HB3 0.00 0.05 0.09 -0.04 1.41 1.52 2zdiB1 LEU 89 H 0.00 0.34 -0.40 -0.55 8.37 7.77 2zdiB1 LEU 89 HA 0.01 0.02 0.48 -0.75 4.35 4.11 2zdiB1 LEU 89 HB2 0.00 0.13 0.12 -0.04 1.64 1.85 2zdiB1 LEU 89 HB3 0.01 -0.02 0.09 -0.04 1.64 1.67 2zdiB1 LEU 89 HG 0.00 0.37 0.14 -0.04 1.64 2.12 2zdiB1 LEU 89 HD13 0.00 0.00 -0.07 -0.04 0.93 0.82 2zdiB1 LEU 89 HD23 0.00 -0.04 -0.08 -0.04 0.89 0.74 2zdiB1 ASN 90 H 0.01 0.22 -0.54 -0.55 8.53 7.67 2zdiB1 ASN 90 HA 0.01 0.11 0.73 -0.75 4.76 4.85 2zdiB1 ASN 90 HB2 0.00 0.11 0.23 -0.04 2.88 3.18 2zdiB1 ASN 90 HB3 0.00 -0.05 0.04 -0.04 2.79 2.74 2zdiB1 ASN 90 HD21 0.00 -0.04 -0.08 -0.04 7.03 6.88 2zdiB1 ASN 90 HD22 0.00 -0.09 0.02 -0.04 7.74 7.63 2zdiB1 ARG 91 H 0.01 0.61 0.05 -0.55 8.46 8.58 2zdiB1 ARG 91 HA 0.01 0.02 0.55 -0.75 4.34 4.17 2zdiB1 ARG 91 HB2 0.01 0.12 0.20 -0.04 1.90 2.19 2zdiB1 ARG 91 HB3 0.01 -0.04 0.04 -0.04 1.80 1.76 2zdiB1 ARG 91 HG2 0.00 -0.04 0.07 -0.04 1.67 1.66 2zdiB1 ARG 91 HG3 0.00 0.19 0.14 -0.04 1.67 1.96 2zdiB1 ARG 91 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 2zdiB1 ARG 91 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 2zdiB1 GLN 92 H 0.01 0.67 -0.10 -0.55 8.47 8.51 2zdiB1 GLN 92 HA 0.01 0.00 0.36 -0.75 4.36 3.99 2zdiB1 GLN 92 HB2 0.01 0.03 0.10 -0.04 2.15 2.24 2zdiB1 GLN 92 HB3 0.01 -0.02 0.18 -0.04 2.02 2.15 2zdiB1 GLN 92 HG2 0.01 -0.00 -0.03 -0.04 2.40 2.33 2zdiB1 GLN 92 HG3 0.01 -0.00 -0.35 -0.04 2.39 2.01 2zdiB1 GLN 92 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 2zdiB1 GLN 92 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 2zdiB1 GLU 93 H 0.01 0.27 -0.66 -0.55 8.60 7.67 2zdiB1 GLU 93 HA 0.02 0.08 0.63 -0.75 4.29 4.27 2zdiB1 GLU 93 HB2 0.01 0.12 0.09 -0.04 2.09 2.27 2zdiB1 GLU 93 HB3 0.01 0.10 0.10 -0.04 1.99 2.16 2zdiB1 GLU 93 HG2 0.02 -0.10 0.09 -0.04 2.34 2.31 2zdiB1 GLU 93 HG3 0.02 0.00 0.08 -0.04 2.34 2.39 2zdiB1 GLN 94 H 0.01 0.46 -0.09 -0.55 8.47 8.30 2zdiB1 GLN 94 HA 0.01 0.04 0.53 -0.75 4.36 4.19 2zdiB1 GLN 94 HB2 0.01 0.27 0.23 -0.04 2.15 2.61 2zdiB1 GLN 94 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 2zdiB1 GLN 94 HG2 0.00 -0.00 0.03 -0.04 2.40 2.38 2zdiB1 GLN 94 HG3 0.00 -0.07 0.10 -0.04 2.39 2.38 2zdiB1 GLN 94 HE21 0.00 0.00 0.00 -0.04 6.97 6.94 2zdiB1 GLN 94 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 2zdiB1 LYS 95 H 0.02 0.50 -0.18 -0.55 8.42 8.20 2zdiB1 LYS 95 HA 0.02 0.06 0.55 -0.75 4.32 4.20 2zdiB1 LYS 95 HB2 0.02 0.07 0.08 -0.04 1.87 2.00 2zdiB1 LYS 95 HB3 0.03 0.09 0.04 -0.04 1.79 1.91 2zdiB1 LYS 95 HG2 0.03 -0.04 0.07 -0.04 1.46 1.47 2zdiB1 LYS 95 HG3 0.02 0.01 -0.00 -0.04 1.46 1.45 2zdiB1 LYS 95 HD2 0.07 -0.02 -0.40 -0.04 1.69 1.31 2zdiB1 LYS 95 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.63 2zdiB1 LYS 95 HE2 0.04 0.06 -0.05 -0.04 2.99 3.00 2zdiB1 LYS 95 HE3 0.05 -0.01 -0.07 -0.04 2.99 2.92 2zdiB1 ILE 96 H 0.04 0.31 -0.19 -0.55 8.25 7.87 2zdiB1 ILE 96 HA 0.15 0.07 0.57 -0.75 4.18 4.22 2zdiB1 ILE 96 HB 0.06 0.09 0.07 -0.04 1.89 2.07 2zdiB1 ILE 96 HG12 0.10 -0.06 0.01 -0.04 1.49 1.50 2zdiB1 ILE 96 HG13 0.05 0.26 0.14 -0.04 1.21 1.62 2zdiB1 ILE 96 HG23 0.20 -0.02 0.00 -0.04 0.93 1.08 2zdiB1 ILE 96 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.80 2zdiB1 ASN 97 H 0.02 0.28 -0.43 -0.55 8.53 7.85 2zdiB1 ASN 97 HA 0.00 0.05 0.47 -0.75 4.76 4.52 2zdiB1 ASN 97 HB2 0.01 0.31 0.39 -0.04 2.88 3.55 2zdiB1 ASN 97 HB3 -0.00 0.01 0.09 -0.04 2.79 2.84 2zdiB1 ASN 97 HD21 0.00 -0.02 0.00 -0.04 7.03 6.98 2zdiB1 ASN 97 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.69 2zdiB1 GLU 98 H -0.01 0.55 -0.06 -0.55 8.60 8.54 2zdiB1 GLU 98 HA -0.03 0.04 0.53 -0.75 4.29 4.06 2zdiB1 LYS 99 H -0.04 0.45 -0.28 -0.55 8.42 7.99 2zdiB1 LYS 99 HA -0.13 0.03 0.45 -0.75 4.32 3.91 2zdiB1 VAL 100 H -0.14 0.29 -0.77 -0.55 8.24 7.07 2zdiB1 VAL 100 HA -0.33 0.08 0.76 -0.75 4.13 3.88 2zdiB1 VAL 100 HB -0.06 0.27 0.21 -0.04 2.12 2.49 2zdiB1 VAL 100 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.72 2zdiB1 VAL 100 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 2zdiB1 LYS 101 H -0.08 0.40 0.07 -0.55 8.42 8.25 2zdiB1 LYS 101 HA -0.05 0.05 0.54 -0.75 4.32 4.11 2zdiB1 GLU 102 H -0.10 0.41 -0.32 -0.55 8.60 8.04 2zdiB1 GLU 102 HA -0.05 0.08 0.56 -0.75 4.29 4.13 2zdiB1 GLU 102 HB2 -0.05 0.05 0.07 -0.04 2.09 2.11 2zdiB1 GLU 102 HB3 -0.10 0.07 0.05 -0.04 1.99 1.97 2zdiB1 GLU 102 HG2 -0.05 -0.01 -0.13 -0.04 2.34 2.11 2zdiB1 GLU 102 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.29 2zdiB1 LEU 103 H -0.16 0.25 -0.37 -0.55 8.37 7.55 2zdiB1 LEU 103 HA -0.06 0.09 0.66 -0.75 4.35 4.28 2zdiB1 THR 104 H -0.07 0.31 -0.31 -0.55 8.28 7.66 2zdiB1 THR 104 HA -0.03 0.08 0.58 -0.75 4.39 4.27 2zdiB1 GLN 105 H -0.03 0.42 -0.12 -0.55 8.47 8.19 2zdiB1 GLN 105 HA -0.02 0.09 0.57 -0.75 4.36 4.26 2zdiB1 LYS 106 H -0.03 0.19 -0.50 -0.55 8.42 7.54 2zdiB1 LYS 106 HA -0.01 0.12 0.55 -0.75 4.32 4.23 2zdiB1 LYS 106 HB2 -0.02 0.19 0.14 -0.04 1.87 2.14 2zdiB1 LYS 106 HB3 -0.02 0.02 0.07 -0.04 1.79 1.82 2zdiB1 LYS 106 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.42 2zdiB1 LYS 106 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.47 2zdiB1 LYS 106 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 2zdiB1 LYS 106 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 2zdiB1 LYS 106 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2zdiB1 LYS 106 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 2zdiB1 ILE 107 H -0.01 0.21 -0.42 -0.55 8.25 7.47 2zdiB1 ILE 107 HA -0.00 0.10 0.76 -0.75 4.18 4.28 2zdiB1 ILE 107 HB -0.01 0.11 0.15 -0.04 1.89 2.11 2zdiB1 ILE 107 HG12 0.00 -0.11 0.05 -0.04 1.49 1.40 2zdiB1 ILE 107 HG13 -0.01 0.23 0.08 -0.04 1.21 1.47 2zdiB1 ILE 107 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.76 2zdiB1 ILE 107 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.72 2zdiB1 GLN 108 H -0.01 0.31 -0.12 -0.55 8.47 8.10 2zdiB1 GLN 108 HA -0.00 0.07 0.43 -0.75 4.36 4.11 2zdiB1 ALA 109 H -0.01 0.08 -0.65 -0.55 8.40 7.28 2zdiB1 ALA 109 HA -0.00 0.10 0.59 -0.75 4.34 4.27 2zdiB1 ALA 109 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 2zdiB1 ALA 110 H -0.00 0.26 -0.70 -0.55 8.40 7.41 2zdiB1 ALA 110 HA -0.00 0.18 0.64 -0.75 4.34 4.40 2zdiB1 ALA 110 HB3 0.00 0.02 0.03 -0.04 1.41 1.42