============================================================================= 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 9 0.840 -27.868 -32.756 -16.739 -99.200 -91.000 TYR 47 0.840 -41.056 -7.426 -54.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zdiA1 ALA 10 HA -0.01 -0.07 0.25 -0.75 4.34 3.76 2zdiA1 ALA 10 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 2zdiA1 MET 11 H -0.00 0.26 0.14 -0.55 8.47 8.32 2zdiA1 MET 11 HA -0.00 0.17 0.75 -0.75 4.52 4.68 2zdiA1 MET 11 HB2 0.01 0.08 0.11 -0.04 2.15 2.31 2zdiA1 MET 11 HB3 0.01 0.04 0.07 -0.04 2.03 2.11 2zdiA1 MET 11 HG2 0.02 -0.06 0.11 -0.04 2.63 2.66 2zdiA1 MET 11 HG3 0.02 0.01 0.10 -0.04 2.56 2.65 2zdiA1 MET 11 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 2zdiA1 LEU 12 H -0.00 0.12 -0.11 -0.55 8.37 7.83 2zdiA1 LEU 12 HA 0.01 0.17 0.83 -0.75 4.35 4.61 2zdiA1 GLY 13 H -0.01 0.16 -0.24 -0.55 8.43 7.78 2zdiA1 GLY 13 HA2 -0.02 0.11 0.60 -0.51 4.01 4.19 2zdiA1 GLY 13 HA3 -0.03 0.14 0.30 -0.51 4.01 3.92 2zdiA1 GLN 14 H -0.03 0.03 -0.74 -0.55 8.47 7.19 2zdiA1 GLN 14 HA -0.16 0.19 0.84 -0.75 4.36 4.47 2zdiA1 LEU 15 H -0.00 0.06 -0.18 -0.55 8.37 7.71 2zdiA1 LEU 15 HA 0.11 0.14 0.68 -0.75 4.35 4.52 2zdiA1 LEU 15 HB2 0.05 0.11 0.14 -0.04 1.64 1.90 2zdiA1 LEU 15 HB3 0.02 0.01 0.16 -0.04 1.64 1.80 2zdiA1 LEU 15 HG 0.04 -0.01 -0.14 -0.04 1.64 1.49 2zdiA1 LEU 15 HD13 0.07 -0.01 0.08 -0.04 0.93 1.04 2zdiA1 LEU 15 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 2zdiA1 ASP 16 H -0.00 0.50 0.00 -0.55 8.40 8.35 2zdiA1 ASP 16 HA 0.01 0.09 0.53 -0.75 4.63 4.51 2zdiA1 ASP 16 HB2 -0.00 0.05 0.13 -0.04 2.71 2.84 2zdiA1 ASP 16 HB3 -0.01 0.01 0.09 -0.04 2.70 2.75 2zdiA1 THR 17 H -0.05 0.09 -0.64 -0.55 8.28 7.14 2zdiA1 THR 17 HA -0.03 0.08 0.45 -0.75 4.39 4.13 2zdiA1 TYR 18 H -0.04 0.57 -0.09 -0.55 8.29 8.18 2zdiA1 TYR 18 HA 0.00 -0.01 0.38 -0.75 4.56 4.17 2zdiA1 TYR 18 HB2 0.00 0.11 0.18 -0.04 3.06 3.31 2zdiA1 TYR 18 HB3 0.00 0.01 0.10 -0.04 2.98 3.05 2zdiA1 TYR 18 HD2 0.00 -0.02 0.02 -0.04 7.15 7.11 2zdiA1 TYR 18 HE2 0.00 -0.00 0.02 -0.04 6.85 6.82 2zdiA1 GLN 19 H 0.07 0.18 -1.00 -0.55 8.47 7.17 2zdiA1 GLN 19 HA 0.06 0.10 0.72 -0.75 4.36 4.48 2zdiA1 GLN 19 HB2 0.04 0.34 0.15 -0.04 2.15 2.65 2zdiA1 GLN 19 HB3 0.03 0.02 0.02 -0.04 2.02 2.04 2zdiA1 GLN 19 HG2 0.02 -0.01 0.00 -0.04 2.40 2.37 2zdiA1 GLN 19 HG3 0.02 -0.04 0.03 -0.04 2.39 2.36 2zdiA1 GLN 19 HE21 0.02 -0.01 0.01 -0.04 6.97 6.94 2zdiA1 GLN 19 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 2zdiA1 GLN 20 H 0.03 0.45 0.04 -0.55 8.47 8.44 2zdiA1 GLN 20 HA 0.02 0.06 0.61 -0.75 4.36 4.29 2zdiA1 GLN 20 HB2 0.01 0.10 0.18 -0.04 2.15 2.39 2zdiA1 GLN 20 HB3 0.01 -0.05 0.09 -0.04 2.02 2.02 2zdiA1 GLN 20 HG2 0.01 -0.04 0.06 -0.04 2.40 2.38 2zdiA1 GLN 20 HG3 0.01 0.31 0.17 -0.04 2.39 2.84 2zdiA1 GLN 20 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 2zdiA1 GLN 20 HE22 -0.00 0.05 -0.04 -0.04 7.69 7.65 2zdiA1 GLN 21 H 0.06 0.48 -0.11 -0.55 8.47 8.36 2zdiA1 GLN 21 HA 0.04 0.04 0.46 -0.75 4.36 4.14 2zdiA1 GLN 21 HB2 0.14 0.08 0.09 -0.04 2.15 2.42 2zdiA1 GLN 21 HB3 0.09 -0.01 0.02 -0.04 2.02 2.08 2zdiA1 GLN 21 HG2 0.07 0.40 0.06 -0.04 2.40 2.90 2zdiA1 GLN 21 HG3 0.23 -0.04 -0.07 -0.04 2.39 2.46 2zdiA1 GLN 21 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.91 2zdiA1 GLN 21 HE22 -0.02 -0.01 -0.08 -0.04 7.69 7.53 2zdiA1 LEU 22 H 0.06 0.42 -0.23 -0.55 8.37 8.08 2zdiA1 LEU 22 HA 0.01 0.00 0.34 -0.75 4.35 3.95 2zdiA1 LEU 22 HB2 0.02 0.12 0.17 -0.04 1.64 1.91 2zdiA1 LEU 22 HB3 0.02 0.14 0.11 -0.04 1.64 1.88 2zdiA1 LEU 22 HG -0.00 0.00 0.02 -0.04 1.64 1.62 2zdiA1 LEU 22 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 2zdiA1 LEU 22 HD23 -0.00 -0.02 0.12 -0.04 0.89 0.94 2zdiA1 GLN 23 H 0.02 0.21 -0.93 -0.55 8.47 7.23 2zdiA1 GLN 23 HA 0.01 0.06 0.52 -0.75 4.36 4.20 2zdiA1 GLN 23 HB2 0.02 0.20 0.18 -0.04 2.15 2.50 2zdiA1 GLN 23 HB3 0.01 0.05 0.16 -0.04 2.02 2.21 2zdiA1 GLN 23 HG2 0.01 -0.00 0.02 -0.04 2.40 2.38 2zdiA1 GLN 23 HG3 0.01 -0.07 -0.02 -0.04 2.39 2.27 2zdiA1 GLN 23 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2zdiA1 GLN 23 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 2zdiA1 LEU 24 H 0.02 0.54 0.14 -0.55 8.37 8.52 2zdiA1 LEU 24 HA 0.01 0.02 0.43 -0.75 4.35 4.06 2zdiA1 LEU 24 HB2 0.01 0.04 0.16 -0.04 1.64 1.81 2zdiA1 LEU 24 HB3 0.01 0.08 0.12 -0.04 1.64 1.82 2zdiA1 LEU 24 HG 0.01 -0.03 0.00 -0.04 1.64 1.58 2zdiA1 LEU 24 HD13 0.01 -0.01 0.08 -0.04 0.93 0.96 2zdiA1 LEU 24 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 2zdiA1 VAL 25 H 0.01 0.41 -0.42 -0.55 8.24 7.69 2zdiA1 VAL 25 HA 0.01 0.05 0.59 -0.75 4.13 4.03 2zdiA1 VAL 25 HB 0.01 0.11 0.03 -0.04 2.12 2.23 2zdiA1 VAL 25 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 2zdiA1 VAL 25 HG23 0.01 0.06 -0.05 -0.04 0.95 0.94 2zdiA1 ILE 26 H 0.01 0.45 -0.07 -0.55 8.25 8.08 2zdiA1 ILE 26 HA 0.00 0.01 0.49 -0.75 4.18 3.93 2zdiA1 ILE 26 HB 0.01 0.17 0.26 -0.04 1.89 2.28 2zdiA1 ILE 26 HG12 0.00 0.22 0.23 -0.04 1.49 1.90 2zdiA1 ILE 26 HG13 0.00 -0.03 0.09 -0.04 1.21 1.24 2zdiA1 ILE 26 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 2zdiA1 ILE 26 HD13 0.00 -0.03 0.05 -0.04 0.88 0.86 2zdiA1 GLN 27 H 0.01 0.53 -0.19 -0.55 8.47 8.27 2zdiA1 GLN 27 HA 0.00 0.03 0.44 -0.75 4.36 4.08 2zdiA1 GLN 27 HB2 0.01 0.03 0.08 -0.04 2.15 2.23 2zdiA1 GLN 27 HB3 0.01 0.08 0.17 -0.04 2.02 2.24 2zdiA1 GLN 27 HG2 0.00 -0.01 -0.22 -0.04 2.40 2.13 2zdiA1 GLN 27 HG3 0.00 -0.03 0.04 -0.04 2.39 2.36 2zdiA1 GLN 27 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.92 2zdiA1 GLN 27 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2zdiA1 GLN 28 H 0.01 0.51 -0.15 -0.55 8.47 8.28 2zdiA1 GLN 28 HA 0.00 0.02 0.54 -0.75 4.36 4.17 2zdiA1 GLN 28 HB2 0.01 0.08 0.17 -0.04 2.15 2.37 2zdiA1 GLN 28 HB3 0.00 0.06 0.16 -0.04 2.02 2.21 2zdiA1 GLN 28 HG2 0.00 0.00 0.01 -0.04 2.40 2.38 2zdiA1 GLN 28 HG3 0.00 -0.04 -0.06 -0.04 2.39 2.25 2zdiA1 GLN 28 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 2zdiA1 GLN 28 HE22 0.00 0.05 0.03 -0.04 7.69 7.73 2zdiA1 LYS 29 H 0.00 0.66 -0.17 -0.55 8.42 8.36 2zdiA1 LYS 29 HA 0.00 0.00 0.46 -0.75 4.32 4.03 2zdiA1 LYS 29 HB2 0.00 0.07 0.10 -0.04 1.87 1.99 2zdiA1 LYS 29 HB3 0.00 0.11 0.15 -0.04 1.79 2.01 2zdiA1 LYS 29 HG2 0.00 -0.04 -0.12 -0.04 1.46 1.26 2zdiA1 LYS 29 HG3 0.00 -0.03 0.07 -0.04 1.46 1.45 2zdiA1 LYS 29 HD2 -0.00 0.02 -0.07 -0.04 1.69 1.60 2zdiA1 LYS 29 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.64 2zdiA1 LYS 29 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2zdiA1 LYS 29 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2zdiA1 GLN 30 H 0.00 0.44 -0.31 -0.55 8.47 8.06 2zdiA1 GLN 30 HA 0.00 0.04 0.56 -0.75 4.36 4.21 2zdiA1 LYS 31 H 0.00 0.47 -0.01 -0.55 8.42 8.33 2zdiA1 LYS 31 HA 0.00 0.02 0.43 -0.75 4.32 4.02 2zdiA1 LYS 31 HB2 0.00 0.03 0.15 -0.04 1.87 2.01 2zdiA1 LYS 31 HB3 0.00 0.09 0.15 -0.04 1.79 1.99 2zdiA1 LYS 31 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.34 2zdiA1 LYS 31 HG3 0.00 -0.02 0.09 -0.04 1.46 1.49 2zdiA1 LYS 31 HD2 0.00 0.00 0.02 -0.04 1.69 1.68 2zdiA1 LYS 31 HD3 0.00 0.01 -0.00 -0.04 1.68 1.66 2zdiA1 LYS 31 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2zdiA1 LYS 31 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 2zdiA1 VAL 32 H 0.00 0.39 -0.48 -0.55 8.24 7.60 2zdiA1 VAL 32 HA 0.00 0.07 0.63 -0.75 4.13 4.08 2zdiA1 VAL 32 HB 0.00 0.12 0.19 -0.04 2.12 2.39 2zdiA1 VAL 32 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 2zdiA1 VAL 32 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.89 2zdiA1 GLN 33 H 0.00 0.74 0.07 -0.55 8.47 8.73 2zdiA1 GLN 33 HA 0.00 0.01 0.43 -0.75 4.36 4.05 2zdiA1 GLN 33 HB2 0.00 0.19 0.24 -0.04 2.15 2.54 2zdiA1 GLN 33 HB3 0.00 0.03 0.12 -0.04 2.02 2.12 2zdiA1 GLN 33 HG2 0.00 -0.02 0.06 -0.04 2.40 2.40 2zdiA1 GLN 33 HG3 0.00 -0.05 0.15 -0.04 2.39 2.44 2zdiA1 GLN 33 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.94 2zdiA1 GLN 33 HE22 -0.00 -0.02 0.03 -0.04 7.69 7.66 2zdiA1 ALA 34 H 0.00 0.38 -0.43 -0.55 8.40 7.80 2zdiA1 ALA 34 HA 0.00 0.09 0.73 -0.75 4.34 4.41 2zdiA1 ALA 34 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 2zdiA1 ASP 35 H 0.00 0.44 -0.11 -0.55 8.40 8.18 2zdiA1 ASP 35 HA 0.00 0.01 0.47 -0.75 4.63 4.36 2zdiA1 ASP 35 HB2 0.00 0.31 0.31 -0.04 2.71 3.29 2zdiA1 ASP 35 HB3 0.00 0.02 0.17 -0.04 2.70 2.86 2zdiA1 LEU 36 H 0.00 0.40 -0.44 -0.55 8.37 7.79 2zdiA1 LEU 36 HA 0.00 0.08 0.60 -0.75 4.35 4.28 2zdiA1 LEU 36 HB2 0.00 0.06 0.02 -0.04 1.64 1.69 2zdiA1 LEU 36 HB3 0.00 0.03 0.12 -0.04 1.64 1.75 2zdiA1 LEU 36 HG 0.00 -0.04 -0.28 -0.04 1.64 1.28 2zdiA1 LEU 36 HD13 0.00 -0.03 0.01 -0.04 0.93 0.88 2zdiA1 LEU 36 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 2zdiA1 ASN 37 H 0.00 0.46 -0.09 -0.55 8.53 8.36 2zdiA1 ASN 37 HA 0.00 0.00 0.44 -0.75 4.76 4.45 2zdiA1 ASN 37 HB2 0.00 0.26 0.28 -0.04 2.88 3.38 2zdiA1 ASN 37 HB3 0.00 0.03 0.12 -0.04 2.79 2.91 2zdiA1 ASN 37 HD21 0.00 -0.02 0.02 -0.04 7.03 6.99 2zdiA1 ASN 37 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 2zdiA1 GLU 38 H 0.00 0.48 -0.46 -0.55 8.60 8.08 2zdiA1 GLU 38 HA 0.00 0.03 0.51 -0.75 4.29 4.08 2zdiA1 GLU 38 HB2 0.00 0.04 0.08 -0.04 2.09 2.18 2zdiA1 GLU 38 HB3 0.00 0.09 0.09 -0.04 1.99 2.14 2zdiA1 GLU 38 HG2 0.00 -0.04 -0.27 -0.04 2.34 1.99 2zdiA1 GLU 38 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 2zdiA1 ALA 39 H 0.00 0.39 -0.17 -0.55 8.40 8.08 2zdiA1 ALA 39 HA 0.00 -0.01 0.48 -0.75 4.34 4.06 2zdiA1 ALA 39 HB3 0.00 0.04 0.15 -0.04 1.41 1.57 2zdiA1 LYS 40 H 0.00 0.66 -0.18 -0.55 8.42 8.36 2zdiA1 LYS 40 HA 0.00 0.00 0.41 -0.75 4.32 3.98 2zdiA1 LYS 40 HB2 0.00 0.12 0.16 -0.04 1.87 2.12 2zdiA1 LYS 40 HB3 0.00 -0.03 -0.00 -0.04 1.79 1.71 2zdiA1 LYS 40 HG2 0.00 -0.05 0.02 -0.04 1.46 1.40 2zdiA1 LYS 40 HG3 0.00 0.14 -0.03 -0.04 1.46 1.53 2zdiA1 LYS 40 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.61 2zdiA1 LYS 40 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2zdiA1 LYS 40 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2zdiA1 LYS 40 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 2zdiA1 LYS 41 H 0.00 0.50 -0.15 -0.55 8.42 8.22 2zdiA1 LYS 41 HA 0.00 0.00 0.45 -0.75 4.32 4.02 2zdiA1 LYS 41 HB2 0.00 0.13 0.19 -0.04 1.87 2.15 2zdiA1 LYS 41 HB3 0.00 -0.06 0.04 -0.04 1.79 1.74 2zdiA1 LYS 41 HG2 0.00 -0.07 0.07 -0.04 1.46 1.42 2zdiA1 LYS 41 HG3 0.00 0.32 0.18 -0.04 1.46 1.92 2zdiA1 LYS 41 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 2zdiA1 LYS 41 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 2zdiA1 LYS 41 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 2zdiA1 LYS 41 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2zdiA1 ALA 42 H 0.00 0.54 -0.21 -0.55 8.40 8.19 2zdiA1 ALA 42 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 2zdiA1 ALA 42 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 2zdiA1 LEU 43 H 0.00 0.67 -0.06 -0.55 8.37 8.44 2zdiA1 LEU 43 HA 0.00 -0.01 0.44 -0.75 4.35 4.03 2zdiA1 LEU 43 HB2 0.00 0.01 0.07 -0.04 1.64 1.68 2zdiA1 LEU 43 HB3 0.00 0.12 0.14 -0.04 1.64 1.85 2zdiA1 LEU 43 HG 0.00 0.00 -0.21 -0.04 1.64 1.40 2zdiA1 LEU 43 HD13 0.00 -0.02 0.05 -0.04 0.93 0.91 2zdiA1 LEU 43 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2zdiA1 GLU 44 H 0.00 0.55 -0.20 -0.55 8.60 8.41 2zdiA1 GLU 44 HA 0.00 -0.03 0.38 -0.75 4.29 3.89 2zdiA1 GLU 44 HB2 0.00 0.25 0.25 -0.04 2.09 2.55 2zdiA1 GLU 44 HB3 0.00 0.03 0.09 -0.04 1.99 2.07 2zdiA1 GLU 44 HG2 0.00 -0.04 0.06 -0.04 2.34 2.32 2zdiA1 GLU 44 HG3 0.00 -0.03 0.00 -0.04 2.34 2.28 2zdiA1 GLU 45 H 0.00 0.55 -0.17 -0.55 8.60 8.44 2zdiA1 GLU 45 HA 0.00 0.03 0.43 -0.75 4.29 4.01 2zdiA1 GLU 45 HB2 0.00 -0.04 0.07 -0.04 2.09 2.08 2zdiA1 GLU 45 HB3 0.00 0.11 0.15 -0.04 1.99 2.22 2zdiA1 GLU 45 HG2 0.01 0.00 -0.21 -0.04 2.34 2.10 2zdiA1 GLU 45 HG3 0.00 -0.03 -0.09 -0.04 2.34 2.18 2zdiA1 ILE 46 H 0.00 0.57 -0.05 -0.55 8.25 8.23 2zdiA1 ILE 46 HA 0.00 0.03 0.35 -0.75 4.18 3.80 2zdiA1 ILE 46 HB 0.00 0.01 0.07 -0.04 1.89 1.93 2zdiA1 ILE 46 HG12 -0.00 0.01 -0.09 -0.04 1.49 1.37 2zdiA1 ILE 46 HG13 -0.00 -0.04 0.01 -0.04 1.21 1.14 2zdiA1 ILE 46 HG23 0.00 0.03 0.05 -0.04 0.93 0.97 2zdiA1 ILE 46 HD13 -0.00 -0.02 -0.15 -0.04 0.88 0.67 2zdiA1 GLU 47 H 0.00 0.55 -0.24 -0.55 8.60 8.36 2zdiA1 GLU 47 HA -0.00 -0.01 0.44 -0.75 4.29 3.96 2zdiA1 GLU 47 HB2 0.00 0.18 0.10 -0.04 2.09 2.33 2zdiA1 GLU 47 HB3 -0.00 -0.08 0.04 -0.04 1.99 1.92 2zdiA1 GLU 47 HG2 -0.00 -0.10 0.04 -0.04 2.34 2.24 2zdiA1 GLU 47 HG3 -0.00 0.25 0.08 -0.04 2.34 2.63 2zdiA1 THR 48 H 0.00 0.32 -0.49 -0.55 8.28 7.56 2zdiA1 THR 48 HA -0.00 0.04 0.43 -0.75 4.39 4.10 2zdiA1 THR 48 HB 0.00 -0.10 0.16 -0.04 4.32 4.34 2zdiA1 THR 48 HG23 0.00 0.02 0.08 -0.04 1.22 1.28 2zdiA1 LEU 49 H -0.00 0.32 -0.77 -0.55 8.37 7.38 2zdiA1 LEU 49 HA -0.00 0.10 0.70 -0.75 4.35 4.39 2zdiA1 LEU 49 HB2 -0.00 0.32 0.15 -0.04 1.64 2.07 2zdiA1 LEU 49 HB3 -0.00 0.00 0.06 -0.04 1.64 1.65 2zdiA1 LEU 49 HG 0.00 0.04 -0.12 -0.04 1.64 1.52 2zdiA1 LEU 49 HD13 0.00 -0.04 0.02 -0.04 0.93 0.86 2zdiA1 LEU 49 HD23 0.00 -0.04 0.01 -0.04 0.89 0.83 2zdiA1 PRO 50 HA -0.00 0.11 0.59 -0.51 4.44 4.63 2zdiA1 PRO 50 HB2 -0.01 -0.11 -0.07 -0.04 2.28 2.05 2zdiA1 PRO 50 HB3 -0.00 0.02 0.13 -0.04 2.02 2.12 2zdiA1 PRO 50 HG2 -0.00 0.03 0.05 -0.04 2.03 2.07 2zdiA1 PRO 50 HG3 -0.00 0.09 0.08 -0.04 2.03 2.16 2zdiA1 PRO 50 HD2 -0.00 0.04 0.20 -0.04 3.68 3.88 2zdiA1 PRO 50 HD3 -0.00 0.24 0.24 -0.04 3.65 4.09 2zdiA1 ASP 51 H -0.01 0.15 0.18 -0.55 8.40 8.17 2zdiA1 ASP 51 HA -0.01 0.15 0.49 -0.75 4.63 4.51 2zdiA1 ASP 51 HB2 -0.01 -0.00 0.14 -0.04 2.71 2.80 2zdiA1 ASP 51 HB3 -0.01 -0.04 0.10 -0.04 2.70 2.72 2zdiA1 ASP 52 H -0.01 0.06 -0.15 -0.55 8.40 7.75 2zdiA1 ASP 52 HA -0.02 0.16 0.62 -0.75 4.63 4.64 2zdiA1 ASP 52 HB2 -0.01 0.04 0.16 -0.04 2.71 2.85 2zdiA1 ASP 52 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 2zdiA1 ALA 53 H -0.02 0.24 -0.74 -0.55 8.40 7.34 2zdiA1 ALA 53 HA -0.01 0.01 0.38 -0.75 4.34 3.96 2zdiA1 ALA 53 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 2zdiA1 GLN 54 H -0.01 0.12 0.15 -0.55 8.47 8.18 2zdiA1 GLN 54 HA -0.10 0.12 0.72 -0.75 4.36 4.36 2zdiA1 GLN 54 HB2 0.00 -0.03 0.20 -0.04 2.15 2.29 2zdiA1 GLN 54 HB3 -0.04 -0.00 0.02 -0.04 2.02 1.95 2zdiA1 GLN 54 HG2 -0.06 0.04 0.02 -0.04 2.40 2.35 2zdiA1 GLN 54 HG3 -0.02 0.03 0.05 -0.04 2.39 2.41 2zdiA1 GLN 54 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 2zdiA1 GLN 54 HE22 -0.01 0.01 0.01 -0.04 7.69 7.65 2zdiA1 ILE 55 H -0.15 0.36 0.20 -0.55 8.25 8.11 2zdiA1 ILE 55 HA -0.00 0.20 0.91 -0.75 4.18 4.53 2zdiA1 ILE 55 HB -0.06 -0.06 -0.21 -0.04 1.89 1.53 2zdiA1 ILE 55 HG12 -0.01 0.07 -0.36 -0.04 1.49 1.15 2zdiA1 ILE 55 HG13 -0.04 0.09 -0.52 -0.04 1.21 0.70 2zdiA1 ILE 55 HG23 0.01 0.01 -0.20 -0.04 0.93 0.72 2zdiA1 ILE 55 HD13 -0.01 -0.00 -0.21 -0.04 0.88 0.61 2zdiA1 TYR 56 H 0.17 0.23 0.09 -0.55 8.29 8.23 2zdiA1 TYR 56 HA 0.00 0.13 1.01 -0.75 4.56 4.94 2zdiA1 TYR 56 HB2 0.00 -0.02 0.00 -0.04 3.06 3.00 2zdiA1 TYR 56 HB3 0.00 0.07 -0.30 -0.04 2.98 2.72 2zdiA1 TYR 56 HD2 0.00 0.02 -0.29 -0.04 7.15 6.84 2zdiA1 TYR 56 HE2 0.00 -0.00 -0.07 -0.04 6.85 6.74 2zdiA1 LYS 57 H 0.06 0.65 0.23 -0.55 8.42 8.81 2zdiA1 LYS 57 HA 0.04 0.11 0.72 -0.75 4.32 4.44 2zdiA1 LYS 57 HB2 0.01 -0.00 -0.04 -0.04 1.87 1.79 2zdiA1 LYS 57 HB3 0.02 0.03 0.01 -0.04 1.79 1.80 2zdiA1 LYS 57 HG2 0.02 -0.06 -0.62 -0.04 1.46 0.76 2zdiA1 LYS 57 HG3 0.02 0.03 -0.17 -0.04 1.46 1.30 2zdiA1 LYS 57 HD2 0.00 -0.03 -0.11 -0.04 1.69 1.51 2zdiA1 LYS 57 HD3 0.01 -0.01 -0.13 -0.04 1.68 1.51 2zdiA1 LYS 57 HE2 0.01 -0.01 -0.14 -0.04 2.99 2.81 2zdiA1 LYS 57 HE3 0.01 0.02 -0.09 -0.04 2.99 2.88 2zdiA1 THR 58 H 0.03 0.17 0.07 -0.55 8.28 8.00 2zdiA1 THR 58 HA 0.03 0.24 0.94 -0.75 4.39 4.85 2zdiA1 THR 58 HB 0.02 0.00 -0.00 -0.04 4.32 4.30 2zdiA1 THR 58 HG23 0.02 -0.02 0.14 -0.04 1.22 1.31 2zdiA1 VAL 59 H 0.03 0.29 0.03 -0.55 8.24 8.04 2zdiA1 VAL 59 HA 0.01 0.08 0.71 -0.75 4.13 4.18 2zdiA1 VAL 59 HB 0.02 -0.03 0.16 -0.04 2.12 2.22 2zdiA1 VAL 59 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 2zdiA1 VAL 59 HG23 0.02 0.01 -0.09 -0.04 0.95 0.84 2zdiA1 GLY 60 H 0.01 0.26 0.08 -0.55 8.43 8.24 2zdiA1 GLY 60 HA2 0.01 0.05 0.34 -0.51 4.01 3.89 2zdiA1 GLY 60 HA3 0.01 -0.04 0.40 -0.51 4.01 3.87 2zdiA1 THR 61 H 0.01 0.09 0.32 -0.55 8.28 8.15 2zdiA1 THR 61 HA 0.00 0.16 0.67 -0.75 4.39 4.47 2zdiA1 THR 61 HB 0.00 -0.00 0.02 -0.04 4.32 4.30 2zdiA1 THR 61 HG23 0.00 -0.00 0.05 -0.04 1.22 1.23 2zdiA1 LEU 62 H 0.01 0.48 0.14 -0.55 8.37 8.46 2zdiA1 LEU 62 HA 0.01 0.13 0.76 -0.75 4.35 4.49 2zdiA1 LEU 62 HB2 0.02 0.09 0.17 -0.04 1.64 1.87 2zdiA1 LEU 62 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.53 2zdiA1 LEU 62 HG 0.01 -0.04 -0.03 -0.04 1.64 1.54 2zdiA1 LEU 62 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.90 2zdiA1 LEU 62 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 2zdiA1 ILE 63 H 0.02 0.19 0.05 -0.55 8.25 7.95 2zdiA1 ILE 63 HA 0.05 0.23 0.87 -0.75 4.18 4.57 2zdiA1 ILE 63 HB -0.03 -0.03 0.16 -0.04 1.89 1.95 2zdiA1 ILE 63 HG12 0.00 0.02 -0.15 -0.04 1.49 1.33 2zdiA1 ILE 63 HG13 -0.00 0.00 -0.42 -0.04 1.21 0.75 2zdiA1 ILE 63 HG23 0.00 -0.01 -0.21 -0.04 0.93 0.67 2zdiA1 ILE 63 HD13 -0.03 -0.00 -0.06 -0.04 0.88 0.74 2zdiA1 VAL 64 H 0.07 0.37 0.09 -0.55 8.24 8.23 2zdiA1 VAL 64 HA 0.13 0.13 0.73 -0.75 4.13 4.36 2zdiA1 VAL 64 HB 0.04 0.09 0.04 -0.04 2.12 2.24 2zdiA1 VAL 64 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 2zdiA1 VAL 64 HG23 0.03 -0.02 -0.04 -0.04 0.95 0.88 2zdiA1 LYS 65 H 0.08 0.11 0.20 -0.55 8.42 8.26 2zdiA1 LYS 65 HA -0.33 0.14 0.90 -0.75 4.32 4.28 2zdiA1 LYS 65 HB2 -0.52 -0.02 0.11 -0.04 1.87 1.40 2zdiA1 LYS 65 HB3 -0.14 -0.06 0.15 -0.04 1.79 1.71 2zdiA1 LYS 65 HG2 -0.22 -0.05 -0.04 -0.04 1.46 1.10 2zdiA1 LYS 65 HG3 -0.44 0.36 0.24 -0.04 1.46 1.59 2zdiA1 LYS 65 HD2 -0.38 -0.06 0.00 -0.04 1.69 1.21 2zdiA1 LYS 65 HD3 -1.20 -0.02 -0.08 -0.04 1.68 0.33 2zdiA1 LYS 65 HE2 -0.12 -0.03 0.01 -0.04 2.99 2.81 2zdiA1 LYS 65 HE3 -0.12 -0.00 -0.00 -0.04 2.99 2.82 2zdiA1 THR 66 H -0.16 0.71 0.36 -0.55 8.28 8.64 2zdiA1 THR 66 HA -0.05 0.15 0.81 -0.75 4.39 4.55 2zdiA1 THR 66 HB -0.02 0.03 -0.15 -0.04 4.32 4.13 2zdiA1 THR 66 HG23 -0.03 0.03 -0.26 -0.04 1.22 0.92 2zdiA1 THR 67 H -0.03 0.03 0.17 -0.55 8.28 7.90 2zdiA1 THR 67 HA -0.05 0.40 1.00 -0.75 4.39 4.99 2zdiA1 THR 67 HB -0.03 0.07 0.21 -0.04 4.32 4.53 2zdiA1 THR 67 HG23 -0.03 0.05 -0.04 -0.04 1.22 1.16 2zdiA1 LYS 68 H -0.03 0.38 0.24 -0.55 8.42 8.45 2zdiA1 LYS 68 HA -0.02 0.12 0.43 -0.75 4.32 4.10 2zdiA1 LYS 68 HB2 -0.02 0.15 0.26 -0.04 1.87 2.22 2zdiA1 LYS 68 HB3 -0.01 -0.08 0.14 -0.04 1.79 1.80 2zdiA1 LYS 68 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 2zdiA1 LYS 68 HG3 -0.01 0.25 -0.11 -0.04 1.46 1.55 2zdiA1 LYS 68 HD2 -0.01 -0.12 -0.22 -0.04 1.69 1.30 2zdiA1 LYS 68 HD3 -0.01 -0.10 -0.01 -0.04 1.68 1.51 2zdiA1 LYS 68 HE2 -0.00 -0.10 0.03 -0.04 2.99 2.87 2zdiA1 LYS 68 HE3 -0.00 0.16 0.06 -0.04 2.99 3.17 2zdiA1 GLU 69 H -0.01 0.10 -0.08 -0.55 8.60 8.06 2zdiA1 GLU 69 HA -0.01 0.17 0.41 -0.75 4.29 4.10 2zdiA1 GLU 69 HB2 -0.01 0.07 0.10 -0.04 2.09 2.22 2zdiA1 GLU 69 HB3 -0.01 -0.06 0.12 -0.04 1.99 2.00 2zdiA1 GLU 69 HG2 -0.01 -0.02 -0.32 -0.04 2.34 1.95 2zdiA1 GLU 69 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 2zdiA1 LYS 70 H -0.01 0.06 -0.09 -0.55 8.42 7.82 2zdiA1 LYS 70 HA -0.01 0.09 0.50 -0.75 4.32 4.15 2zdiA1 LYS 70 HB2 -0.01 0.00 0.14 -0.04 1.87 1.96 2zdiA1 LYS 70 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.80 2zdiA1 LYS 70 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.44 2zdiA1 LYS 70 HG3 -0.01 0.02 0.08 -0.04 1.46 1.51 2zdiA1 LYS 70 HD2 -0.01 0.01 0.03 -0.04 1.69 1.69 2zdiA1 LYS 70 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 2zdiA1 LYS 70 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2zdiA1 LYS 70 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2zdiA1 ALA 71 H -0.01 0.54 -0.28 -0.55 8.40 8.10 2zdiA1 ALA 71 HA -0.00 0.00 0.36 -0.75 4.34 3.95 2zdiA1 ALA 71 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.38 2zdiA1 VAL 72 H -0.01 0.42 -0.22 -0.55 8.24 7.88 2zdiA1 VAL 72 HA -0.00 0.09 0.60 -0.75 4.13 4.06 2zdiA1 VAL 72 HB -0.00 -0.04 0.04 -0.04 2.12 2.08 2zdiA1 VAL 72 HG13 -0.00 0.07 -0.02 -0.04 0.97 0.97 2zdiA1 VAL 72 HG23 -0.00 0.02 0.10 -0.04 0.95 1.02 2zdiA1 GLN 73 H -0.00 0.51 -0.11 -0.55 8.47 8.32 2zdiA1 GLN 73 HA -0.00 0.04 0.49 -0.75 4.36 4.14 2zdiA1 GLN 73 HB2 -0.00 0.10 0.17 -0.04 2.15 2.38 2zdiA1 GLN 73 HB3 -0.00 0.03 0.28 -0.04 2.02 2.28 2zdiA1 GLN 73 HG2 -0.00 -0.02 -0.17 -0.04 2.40 2.16 2zdiA1 GLN 73 HG3 -0.00 -0.01 0.03 -0.04 2.39 2.37 2zdiA1 GLN 73 HE21 -0.00 -0.00 -0.00 -0.04 6.97 6.92 2zdiA1 GLN 73 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 2zdiA1 GLU 74 H -0.00 0.66 0.04 -0.55 8.60 8.75 2zdiA1 GLU 74 HA 0.00 -0.02 0.35 -0.75 4.29 3.87 2zdiA1 GLU 74 HB2 0.00 0.10 0.03 -0.04 2.09 2.18 2zdiA1 GLU 74 HB3 0.00 -0.04 0.06 -0.04 1.99 1.97 2zdiA1 GLU 74 HG2 -0.00 -0.06 0.06 -0.04 2.34 2.30 2zdiA1 GLU 74 HG3 -0.00 0.26 0.19 -0.04 2.34 2.75 2zdiA1 LEU 75 H 0.00 0.24 -0.78 -0.55 8.37 7.29 2zdiA1 LEU 75 HA 0.00 0.01 0.40 -0.75 4.35 4.01 2zdiA1 LEU 75 HB2 0.00 0.47 0.29 -0.04 1.64 2.36 2zdiA1 LEU 75 HB3 0.00 0.00 0.02 -0.04 1.64 1.63 2zdiA1 LEU 75 HG 0.00 -0.04 0.03 -0.04 1.64 1.59 2zdiA1 LEU 75 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.73 2zdiA1 LEU 75 HD23 0.00 -0.03 0.10 -0.04 0.89 0.92 2zdiA1 LYS 76 H 0.00 0.56 -0.11 -0.55 8.42 8.31 2zdiA1 LYS 76 HA 0.00 0.05 0.59 -0.75 4.32 4.20 2zdiA1 LYS 76 HB2 -0.00 0.16 0.23 -0.04 1.87 2.22 2zdiA1 LYS 76 HB3 -0.00 -0.08 0.05 -0.04 1.79 1.72 2zdiA1 LYS 76 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.41 2zdiA1 LYS 76 HG3 -0.00 0.28 0.12 -0.04 1.46 1.82 2zdiA1 LYS 76 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2zdiA1 LYS 76 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 2zdiA1 LYS 76 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 2zdiA1 LYS 76 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 2zdiA1 GLU 77 H 0.00 0.41 -0.09 -0.55 8.60 8.37 2zdiA1 GLU 77 HA 0.00 0.01 0.45 -0.75 4.29 4.00 2zdiA1 GLU 77 HB2 0.00 0.06 0.01 -0.04 2.09 2.12 2zdiA1 GLU 77 HB3 0.00 -0.03 0.08 -0.04 1.99 2.00 2zdiA1 GLU 77 HG2 0.00 0.08 0.11 -0.04 2.34 2.49 2zdiA1 GLU 77 HG3 0.00 -0.01 0.17 -0.04 2.34 2.46 2zdiA1 LYS 78 H 0.00 0.55 -0.14 -0.55 8.42 8.28 2zdiA1 LYS 78 HA 0.00 -0.02 0.40 -0.75 4.32 3.95 2zdiA1 LYS 78 HB2 0.00 0.12 0.17 -0.04 1.87 2.12 2zdiA1 LYS 78 HB3 0.00 0.13 0.11 -0.04 1.79 1.99 2zdiA1 LYS 78 HG2 0.00 0.02 -0.04 -0.04 1.46 1.40 2zdiA1 LYS 78 HG3 0.00 -0.06 0.07 -0.04 1.46 1.43 2zdiA1 LYS 78 HD2 0.00 -0.01 0.02 -0.04 1.69 1.67 2zdiA1 LYS 78 HD3 0.00 0.01 0.02 -0.04 1.68 1.68 2zdiA1 LYS 78 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 2zdiA1 LYS 78 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2zdiA1 ILE 79 H 0.00 0.41 -0.34 -0.55 8.25 7.77 2zdiA1 ILE 79 HA 0.00 0.01 0.41 -0.75 4.18 3.84 2zdiA1 ILE 79 HB 0.00 0.15 0.23 -0.04 1.89 2.23 2zdiA1 ILE 79 HG12 0.00 0.22 0.11 -0.04 1.49 1.77 2zdiA1 ILE 79 HG13 0.00 -0.03 -0.00 -0.04 1.21 1.14 2zdiA1 ILE 79 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.74 2zdiA1 ILE 79 HD13 0.00 -0.03 -0.21 -0.04 0.88 0.59 2zdiA1 GLU 80 H 0.00 0.69 -0.02 -0.55 8.60 8.72 2zdiA1 GLU 80 HA 0.00 0.00 0.39 -0.75 4.29 3.93 2zdiA1 GLU 80 HB2 0.00 0.06 0.29 -0.04 2.09 2.40 2zdiA1 GLU 80 HB3 0.00 -0.05 0.03 -0.04 1.99 1.93 2zdiA1 GLU 80 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 2zdiA1 GLU 80 HG3 0.00 0.26 0.09 -0.04 2.34 2.65 2zdiA1 THR 81 H 0.00 0.62 0.09 -0.55 8.28 8.44 2zdiA1 THR 81 HA 0.00 -0.02 0.39 -0.75 4.39 4.01 2zdiA1 THR 81 HB 0.00 -0.05 0.07 -0.04 4.32 4.30 2zdiA1 THR 81 HG23 0.00 0.06 0.09 -0.04 1.22 1.33 2zdiA1 LEU 82 H 0.00 0.48 -0.43 -0.55 8.37 7.87 2zdiA1 LEU 82 HA 0.00 -0.02 0.41 -0.75 4.35 3.99 2zdiA1 LEU 82 HB2 0.00 0.65 0.26 -0.04 1.64 2.51 2zdiA1 LEU 82 HB3 0.00 0.00 0.05 -0.04 1.64 1.65 2zdiA1 LEU 82 HG 0.00 -0.06 0.04 -0.04 1.64 1.58 2zdiA1 LEU 82 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.71 2zdiA1 LEU 82 HD23 0.00 -0.04 0.02 -0.04 0.89 0.83 2zdiA1 GLU 83 H 0.00 0.63 -0.07 -0.55 8.60 8.61 2zdiA1 GLU 83 HA 0.00 -0.01 0.49 -0.75 4.29 4.03 2zdiA1 GLU 83 HB2 0.00 0.28 0.22 -0.04 2.09 2.54 2zdiA1 GLU 83 HB3 0.00 0.02 0.08 -0.04 1.99 2.06 2zdiA1 GLU 83 HG2 0.00 -0.04 0.02 -0.04 2.34 2.27 2zdiA1 GLU 83 HG3 0.00 -0.05 0.09 -0.04 2.34 2.34 2zdiA1 VAL 84 H 0.00 0.52 -0.14 -0.55 8.24 8.07 2zdiA1 VAL 84 HA 0.00 0.01 0.44 -0.75 4.13 3.82 2zdiA1 VAL 84 HB 0.00 0.24 0.20 -0.04 2.12 2.52 2zdiA1 VAL 84 HG13 0.00 -0.03 -0.10 -0.04 0.97 0.81 2zdiA1 VAL 84 HG23 0.00 0.09 0.02 -0.04 0.95 1.02 2zdiA1 ARG 85 H 0.00 0.50 -0.15 -0.55 8.46 8.26 2zdiA1 ARG 85 HA 0.00 -0.00 0.44 -0.75 4.34 4.03 2zdiA1 ARG 85 HB2 0.00 0.09 0.14 -0.04 1.90 2.09 2zdiA1 ARG 85 HB3 0.00 0.12 0.05 -0.04 1.80 1.92 2zdiA1 ARG 85 HG2 0.00 -0.10 0.09 -0.04 1.67 1.62 2zdiA1 ARG 85 HG3 0.00 -0.01 0.05 -0.04 1.67 1.67 2zdiA1 ARG 85 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 2zdiA1 ARG 85 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.15 2zdiA1 LEU 86 H 0.00 0.36 -0.42 -0.55 8.37 7.76 2zdiA1 LEU 86 HA 0.00 0.00 0.45 -0.75 4.35 4.04 2zdiA1 LEU 86 HB2 0.00 0.08 0.13 -0.04 1.64 1.81 2zdiA1 LEU 86 HB3 0.00 0.21 0.22 -0.04 1.64 2.04 2zdiA1 LEU 86 HG -0.00 -0.03 -0.17 -0.04 1.64 1.39 2zdiA1 LEU 86 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 2zdiA1 LEU 86 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 2zdiA1 ASN 87 H -0.00 0.52 -0.05 -0.55 8.53 8.45 2zdiA1 ASN 87 HA -0.00 0.01 0.48 -0.75 4.76 4.50 2zdiA1 ASN 87 HB2 -0.00 0.13 0.12 -0.04 2.88 3.09 2zdiA1 ASN 87 HB3 -0.00 -0.06 0.07 -0.04 2.79 2.76 2zdiA1 ASN 87 HD21 -0.00 -0.05 -0.04 -0.04 7.03 6.90 2zdiA1 ASN 87 HD22 -0.00 -0.01 0.07 -0.04 7.74 7.76 2zdiA1 ALA 88 H 0.00 0.42 -0.25 -0.55 8.40 8.03 2zdiA1 ALA 88 HA -0.00 -0.01 0.45 -0.75 4.34 4.03 2zdiA1 ALA 88 HB3 0.00 0.07 0.14 -0.04 1.41 1.58 2zdiA1 LEU 89 H 0.00 0.68 -0.03 -0.55 8.37 8.48 2zdiA1 LEU 89 HA 0.00 -0.02 0.44 -0.75 4.35 4.01 2zdiA1 LEU 89 HB2 0.00 0.15 0.16 -0.04 1.64 1.91 2zdiA1 LEU 89 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 2zdiA1 LEU 89 HG 0.00 -0.02 -0.03 -0.04 1.64 1.55 2zdiA1 LEU 89 HD13 0.00 -0.03 0.01 -0.04 0.93 0.88 2zdiA1 LEU 89 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 2zdiA1 ASN 90 H -0.00 0.44 -0.34 -0.55 8.53 8.08 2zdiA1 ASN 90 HA -0.00 0.01 0.50 -0.75 4.76 4.52 2zdiA1 ASN 90 HB2 -0.00 0.09 0.26 -0.04 2.88 3.19 2zdiA1 ASN 90 HB3 -0.00 -0.05 0.01 -0.04 2.79 2.70 2zdiA1 ASN 90 HD21 -0.00 -0.06 -0.05 -0.04 7.03 6.88 2zdiA1 ASN 90 HD22 -0.00 0.03 -0.27 -0.04 7.74 7.45 2zdiA1 ARG 91 H -0.00 0.67 0.02 -0.55 8.46 8.59 2zdiA1 ARG 91 HA -0.01 0.03 0.55 -0.75 4.34 4.15 2zdiA1 ARG 91 HB2 -0.01 0.08 0.16 -0.04 1.90 2.10 2zdiA1 ARG 91 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.74 2zdiA1 ARG 91 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.61 2zdiA1 ARG 91 HG3 -0.00 0.39 0.13 -0.04 1.67 2.14 2zdiA1 ARG 91 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 2zdiA1 ARG 91 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.15 2zdiA1 GLN 92 H -0.01 0.62 -0.04 -0.55 8.47 8.51 2zdiA1 GLN 92 HA -0.01 -0.01 0.38 -0.75 4.36 3.96 2zdiA1 GLN 92 HB2 0.00 0.07 0.12 -0.04 2.15 2.30 2zdiA1 GLN 92 HB3 -0.00 0.09 0.12 -0.04 2.02 2.18 2zdiA1 GLN 92 HG2 0.00 -0.03 -0.07 -0.04 2.40 2.25 2zdiA1 GLN 92 HG3 0.01 -0.04 0.06 -0.04 2.39 2.38 2zdiA1 GLN 92 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 2zdiA1 GLN 92 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.60 2zdiA1 GLU 93 H -0.01 0.33 -0.66 -0.55 8.60 7.71 2zdiA1 GLU 93 HA -0.02 0.03 0.55 -0.75 4.29 4.10 2zdiA1 GLU 93 HB2 -0.01 0.25 0.17 -0.04 2.09 2.46 2zdiA1 GLU 93 HB3 -0.01 0.08 0.19 -0.04 1.99 2.20 2zdiA1 GLU 93 HG2 -0.01 -0.08 -0.02 -0.04 2.34 2.19 2zdiA1 GLU 93 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 2zdiA1 GLN 94 H -0.02 0.52 0.10 -0.55 8.47 8.53 2zdiA1 GLN 94 HA -0.03 0.02 0.46 -0.75 4.36 4.06 2zdiA1 GLN 94 HB2 -0.02 0.05 0.18 -0.04 2.15 2.32 2zdiA1 GLN 94 HB3 -0.02 0.08 0.12 -0.04 2.02 2.15 2zdiA1 GLN 94 HG2 -0.02 -0.02 0.06 -0.04 2.40 2.38 2zdiA1 GLN 94 HG3 -0.02 -0.03 0.13 -0.04 2.39 2.42 2zdiA1 GLN 94 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 2zdiA1 GLN 94 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.65 2zdiA1 LYS 95 H -0.04 0.34 -0.58 -0.55 8.42 7.59 2zdiA1 LYS 95 HA -0.06 0.09 0.69 -0.75 4.32 4.29 2zdiA1 ILE 96 H -0.07 0.58 0.04 -0.55 8.25 8.25 2zdiA1 ILE 96 HA -0.32 0.02 0.57 -0.75 4.18 3.69 2zdiA1 ILE 96 HB -0.05 0.13 0.23 -0.04 1.89 2.16 2zdiA1 ILE 96 HG12 -0.05 -0.08 0.08 -0.04 1.49 1.40 2zdiA1 ILE 96 HG13 -0.04 0.25 0.20 -0.04 1.21 1.58 2zdiA1 ILE 96 HG23 -0.03 -0.07 0.10 -0.04 0.93 0.88 2zdiA1 ILE 96 HD13 0.04 -0.04 -0.09 -0.04 0.88 0.74 2zdiA1 ASN 97 H -0.07 0.47 -0.28 -0.55 8.53 8.11 2zdiA1 ASN 97 HA -0.05 0.06 0.65 -0.75 4.76 4.66 2zdiA1 ASN 97 HB2 -0.04 0.05 0.14 -0.04 2.88 2.99 2zdiA1 ASN 97 HB3 -0.03 -0.03 0.00 -0.04 2.79 2.69 2zdiA1 ASN 97 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.93 2zdiA1 ASN 97 HD22 -0.02 -0.02 -0.06 -0.04 7.74 7.59 2zdiA1 GLU 98 H -0.08 0.35 -0.29 -0.55 8.60 8.04 2zdiA1 GLU 98 HA -0.04 0.04 0.55 -0.75 4.29 4.09 2zdiA1 LYS 99 H -0.19 0.39 -0.29 -0.55 8.42 7.78 2zdiA1 LYS 99 HA -0.12 0.06 0.55 -0.75 4.32 4.07 2zdiA1 LYS 99 HB2 -0.70 0.10 0.19 -0.04 1.87 1.42 2zdiA1 LYS 99 HB3 -0.80 -0.05 0.05 -0.04 1.79 0.95 2zdiA1 LYS 99 HG2 -0.26 0.17 0.06 -0.04 1.46 1.38 2zdiA1 LYS 99 HG3 -0.55 -0.03 0.03 -0.04 1.46 0.86 2zdiA1 LYS 99 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.66 2zdiA1 LYS 99 HD3 -0.08 -0.01 0.01 -0.04 1.68 1.56 2zdiA1 LYS 99 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.88 2zdiA1 LYS 99 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2zdiA1 VAL 100 H -0.12 0.40 -0.19 -0.55 8.24 7.78 2zdiA1 VAL 100 HA 0.03 0.02 0.58 -0.75 4.13 4.01 2zdiA1 VAL 100 HB -0.03 0.06 0.26 -0.04 2.12 2.37 2zdiA1 VAL 100 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.80 2zdiA1 VAL 100 HG23 0.01 0.06 0.04 -0.04 0.95 1.02 2zdiA1 LYS 101 H -0.03 0.73 -0.06 -0.55 8.42 8.50 2zdiA1 LYS 101 HA -0.00 0.02 0.44 -0.75 4.32 4.02 2zdiA1 GLU 102 H -0.02 0.17 -0.77 -0.55 8.60 7.43 2zdiA1 GLU 102 HA -0.00 0.10 0.63 -0.75 4.29 4.26 2zdiA1 GLU 102 HB2 -0.02 0.18 0.16 -0.04 2.09 2.37 2zdiA1 GLU 102 HB3 -0.00 0.11 0.20 -0.04 1.99 2.26 2zdiA1 GLU 102 HG2 0.02 -0.05 -0.19 -0.04 2.34 2.08 2zdiA1 GLU 102 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 2zdiA1 LEU 103 H 0.03 0.50 0.01 -0.55 8.37 8.35 2zdiA1 LEU 103 HA 0.03 0.04 0.54 -0.75 4.35 4.21 2zdiA1 LEU 103 HB2 0.06 0.10 0.18 -0.04 1.64 1.95 2zdiA1 LEU 103 HB3 0.05 -0.02 0.08 -0.04 1.64 1.71 2zdiA1 LEU 103 HG 0.12 0.20 0.12 -0.04 1.64 2.04 2zdiA1 LEU 103 HD13 0.13 0.03 -0.08 -0.04 0.93 0.97 2zdiA1 LEU 103 HD23 0.06 -0.01 0.01 -0.04 0.89 0.90 2zdiA1 THR 104 H 0.02 0.54 -0.13 -0.55 8.28 8.17 2zdiA1 THR 104 HA 0.01 0.05 0.50 -0.75 4.39 4.20 2zdiA1 THR 104 HB 0.01 -0.02 0.07 -0.04 4.32 4.33 2zdiA1 THR 104 HG23 0.01 0.05 0.04 -0.04 1.22 1.28 2zdiA1 GLN 105 H 0.01 0.20 -0.64 -0.55 8.47 7.50 2zdiA1 GLN 105 HA 0.00 0.14 0.72 -0.75 4.36 4.47 2zdiA1 LYS 106 H 0.01 0.49 0.07 -0.55 8.42 8.43 2zdiA1 LYS 106 HA 0.01 0.08 0.55 -0.75 4.32 4.21 2zdiA1 ILE 107 H 0.01 0.42 -0.22 -0.55 8.25 7.92 2zdiA1 ILE 107 HA 0.01 0.12 0.73 -0.75 4.18 4.29 2zdiA1 ILE 107 HB 0.01 0.34 0.21 -0.04 1.89 2.41 2zdiA1 ILE 107 HG12 0.01 -0.03 0.02 -0.04 1.49 1.45 2zdiA1 ILE 107 HG13 0.02 -0.03 -0.01 -0.04 1.21 1.15 2zdiA1 ILE 107 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.73 2zdiA1 ILE 107 HD13 0.01 -0.05 -0.17 -0.04 0.88 0.64 2zdiA1 GLN 108 H 0.01 0.17 -0.40 -0.55 8.47 7.70 2zdiA1 GLN 108 HA 0.01 0.07 0.43 -0.75 4.36 4.11 2zdiA1 ALA 109 H 0.01 0.19 -0.44 -0.55 8.40 7.60 2zdiA1 ALA 109 HA 0.00 0.10 0.68 -0.75 4.34 4.37 2zdiA1 ALA 109 HB3 0.00 -0.01 0.07 -0.04 1.41 1.44 2zdiA1 ALA 110 H 0.01 0.15 -0.53 -0.55 8.40 7.48 2zdiA1 ALA 110 HA 0.00 0.15 0.49 -0.75 4.34 4.23 2zdiA1 ALA 110 HB3 0.00 0.00 0.10 -0.04 1.41 1.47