============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 9 0.840 5.578 -9.318 0.014 -99.200 -91.000 TYR 14 0.840 -0.454 -6.103 -11.412 -99.200 -91.000 TYR 19 0.840 5.070 -2.849 -12.260 -99.200 -91.000 PHE 27 1.000 3.954 -9.655 3.922 -99.200 -91.000 HIS 79 0.900 -4.820 -12.076 -2.409 -99.200 -91.000 PHE 95 1.000 -12.954 7.491 -0.788 -99.200 -91.000 TYR 103 0.840 6.848 13.162 -3.966 -99.200 -91.000 TRP 109 1.040 9.214 3.354 1.421 -99.200 -91.000 TRP6 109 1.020 7.111 2.314 1.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zdvA12 GLY 25 HA2 0.01 -0.09 0.18 -0.51 4.01 3.60 1zdvA12 GLY 25 HA3 0.00 -0.04 0.14 -0.51 4.01 3.60 1zdvA12 GLN 26 H 0.00 0.04 -0.01 -0.55 8.47 7.95 1zdvA12 GLN 26 HA 0.01 0.25 0.78 -0.75 4.36 4.64 1zdvA12 GLN 26 HB2 -0.00 -0.12 0.23 -0.04 2.15 2.22 1zdvA12 GLN 26 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1zdvA12 GLN 26 HG2 -0.00 0.17 -0.01 -0.04 2.40 2.52 1zdvA12 GLN 26 HG3 -0.00 -0.01 0.08 -0.04 2.39 2.42 1zdvA12 GLN 26 HE21 -0.00 0.05 -0.02 -0.04 6.97 6.96 1zdvA12 GLN 26 HE22 0.00 -0.00 0.00 -0.04 7.69 7.65 1zdvA12 GLU 27 H -0.00 0.12 0.15 -0.55 8.60 8.32 1zdvA12 GLU 27 HA -0.00 0.22 0.90 -0.75 4.29 4.65 1zdvA12 GLU 27 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 1zdvA12 GLU 27 HB3 -0.01 -0.04 0.16 -0.04 1.99 2.06 1zdvA12 GLU 27 HG2 -0.03 -0.05 0.08 -0.04 2.34 2.30 1zdvA12 GLU 27 HG3 -0.03 -0.06 0.04 -0.04 2.34 2.25 1zdvA12 LEU 28 H -0.00 0.13 0.00 -0.55 8.37 7.96 1zdvA12 LEU 28 HA -0.03 0.13 0.13 -0.75 4.35 3.82 1zdvA12 LEU 28 HB2 -0.00 0.00 0.06 -0.04 1.64 1.66 1zdvA12 LEU 28 HB3 -0.01 0.11 0.21 -0.04 1.64 1.92 1zdvA12 LEU 28 HG 0.00 -0.01 -0.03 -0.04 1.64 1.56 1zdvA12 LEU 28 HD13 -0.00 0.05 -0.36 -0.04 0.93 0.58 1zdvA12 LEU 28 HD23 0.02 -0.01 0.02 -0.04 0.89 0.87 1zdvA12 PRO 29 HA -0.55 0.14 0.70 -0.51 4.44 4.22 1zdvA12 PRO 29 HB2 -0.38 0.00 0.06 -0.04 2.28 1.92 1zdvA12 PRO 29 HB3 -0.49 0.05 0.07 -0.04 2.02 1.60 1zdvA12 PRO 29 HG2 -0.14 0.07 0.10 -0.04 2.03 2.01 1zdvA12 PRO 29 HG3 -0.14 -0.05 0.05 -0.04 2.03 1.85 1zdvA12 PRO 29 HD2 -0.08 0.16 0.07 -0.04 3.68 3.79 1zdvA12 PRO 29 HD3 -0.08 -0.00 0.05 -0.04 3.65 3.58 1zdvA12 PRO 30 HA -0.07 0.13 0.69 -0.51 4.44 4.68 1zdvA12 PRO 30 HB2 0.01 0.10 0.03 -0.04 2.28 2.38 1zdvA12 PRO 30 HB3 0.01 -0.02 0.05 -0.04 2.02 2.02 1zdvA12 PRO 30 HG2 0.05 0.27 -0.20 -0.04 2.03 2.10 1zdvA12 PRO 30 HG3 0.16 -0.02 -0.00 -0.04 2.03 2.12 1zdvA12 PRO 30 HD2 -0.65 -0.02 0.18 -0.04 3.68 3.15 1zdvA12 PRO 30 HD3 0.02 0.29 0.16 -0.04 3.65 4.08 1zdvA12 GLY 31 H -0.38 0.01 -0.09 -0.55 8.43 7.42 1zdvA12 GLY 31 HA2 -0.18 -0.09 0.37 -0.51 4.01 3.60 1zdvA12 GLY 31 HA3 -0.10 0.17 0.79 -0.51 4.01 4.36 1zdvA12 THR 32 H -0.14 -0.06 0.15 -0.55 8.28 7.68 1zdvA12 THR 32 HA 0.25 0.13 0.48 -0.75 4.39 4.49 1zdvA12 THR 32 HB 0.04 0.21 0.07 -0.04 4.32 4.59 1zdvA12 THR 32 HG23 0.08 -0.03 -0.19 -0.04 1.22 1.03 1zdvA12 TYR 33 H 0.51 0.51 0.31 -0.55 8.29 9.07 1zdvA12 TYR 33 HA 0.10 0.14 0.25 -0.75 4.56 4.30 1zdvA12 TYR 33 HB2 0.10 0.01 0.13 -0.04 3.06 3.25 1zdvA12 TYR 33 HB3 0.31 0.08 -0.05 -0.04 2.98 3.28 1zdvA12 TYR 33 HD2 0.07 0.12 -0.01 -0.04 7.15 7.29 1zdvA12 TYR 33 HE2 -0.25 -0.02 -0.22 -0.04 6.85 6.31 1zdvA12 ARG 34 H -0.03 0.30 0.13 -0.55 8.46 8.30 1zdvA12 ARG 34 HA -0.17 0.21 0.92 -0.75 4.34 4.55 1zdvA12 ARG 34 HB2 0.01 -0.04 -0.20 -0.04 1.90 1.63 1zdvA12 ARG 34 HB3 -0.01 0.03 0.03 -0.04 1.80 1.80 1zdvA12 ARG 34 HG2 -0.02 0.02 -0.61 -0.04 1.67 1.02 1zdvA12 ARG 34 HG3 0.01 -0.05 -0.17 -0.04 1.67 1.42 1zdvA12 ARG 34 HD2 -0.04 0.06 -0.50 -0.04 3.22 2.70 1zdvA12 ARG 34 HD3 0.00 0.02 -0.28 -0.04 3.22 2.92 1zdvA12 VAL 35 H -0.21 0.45 0.19 -0.55 8.24 8.12 1zdvA12 VAL 35 HA -0.12 0.19 0.67 -0.75 4.13 4.11 1zdvA12 VAL 35 HB -0.15 0.12 -0.23 -0.04 2.12 1.82 1zdvA12 VAL 35 HG13 -0.55 -0.01 -0.35 -0.04 0.97 0.03 1zdvA12 VAL 35 HG23 -0.49 -0.02 -0.37 -0.04 0.95 0.03 1zdvA12 ASP 36 H 0.00 0.45 0.27 -0.55 8.40 8.58 1zdvA12 ASP 36 HA 0.20 0.13 0.89 -0.75 4.63 5.10 1zdvA12 ASP 36 HB2 0.14 0.07 0.28 -0.04 2.71 3.16 1zdvA12 ASP 36 HB3 0.41 0.01 0.09 -0.04 2.70 3.17 1zdvA12 ILE 37 H 0.06 0.75 0.53 -0.55 8.25 9.03 1zdvA12 ILE 37 HA 0.07 0.05 0.85 -0.75 4.18 4.40 1zdvA12 ILE 37 HB -0.10 -0.08 0.21 -0.04 1.89 1.88 1zdvA12 ILE 37 HG12 0.02 -0.00 -0.02 -0.04 1.49 1.44 1zdvA12 ILE 37 HG13 -0.01 0.03 -0.04 -0.04 1.21 1.15 1zdvA12 ILE 37 HG23 -0.04 0.00 -0.08 -0.04 0.93 0.77 1zdvA12 ILE 37 HD13 -0.01 -0.00 -0.10 -0.04 0.88 0.72 1zdvA12 TYR 38 H 0.15 0.67 0.40 -0.55 8.29 8.95 1zdvA12 TYR 38 HA 0.01 0.18 0.87 -0.75 4.56 4.87 1zdvA12 TYR 38 HB2 0.06 0.03 -0.17 -0.04 3.06 2.94 1zdvA12 TYR 38 HB3 0.04 -0.12 -0.04 -0.04 2.98 2.82 1zdvA12 TYR 38 HD2 0.11 -0.05 -0.27 -0.04 7.15 6.89 1zdvA12 TYR 38 HE2 0.07 0.05 -0.25 -0.04 6.85 6.68 1zdvA12 LEU 39 H -0.13 0.91 0.30 -0.55 8.37 8.90 1zdvA12 LEU 39 HA 0.05 0.25 0.99 -0.75 4.35 4.88 1zdvA12 LEU 39 HB2 -0.03 -0.04 -0.17 -0.04 1.64 1.35 1zdvA12 LEU 39 HB3 -0.07 0.10 0.05 -0.04 1.64 1.68 1zdvA12 LEU 39 HG 0.00 -0.07 -0.07 -0.04 1.64 1.46 1zdvA12 LEU 39 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.69 1zdvA12 LEU 39 HD23 -0.03 0.06 -0.13 -0.04 0.89 0.75 1zdvA12 ASN 40 H 0.05 0.50 0.34 -0.55 8.53 8.88 1zdvA12 ASN 40 HA 0.04 -0.02 0.38 -0.75 4.76 4.41 1zdvA12 ASN 40 HB2 0.00 0.14 0.01 -0.04 2.88 2.99 1zdvA12 ASN 40 HB3 0.02 0.00 0.21 -0.04 2.79 2.98 1zdvA12 ASN 40 HD21 0.01 0.01 0.02 -0.04 7.03 7.02 1zdvA12 ASN 40 HD22 0.02 0.58 0.17 -0.04 7.74 8.47 1zdvA12 ASN 41 H 0.14 0.05 -0.21 -0.55 8.53 7.97 1zdvA12 ASN 41 HA 0.40 -0.03 0.13 -0.75 4.76 4.51 1zdvA12 ASN 41 HB2 0.08 0.06 -0.19 -0.04 2.88 2.79 1zdvA12 ASN 41 HB3 0.14 0.01 0.16 -0.04 2.79 3.06 1zdvA12 ASN 41 HD21 0.05 -0.02 -0.14 -0.04 7.03 6.88 1zdvA12 ASN 41 HD22 0.03 -0.00 -0.07 -0.04 7.74 7.65 1zdvA12 GLY 42 H -0.05 0.35 -0.46 -0.55 8.43 7.73 1zdvA12 GLY 42 HA2 -0.16 0.05 0.65 -0.51 4.01 4.04 1zdvA12 GLY 42 HA3 -0.14 0.11 0.36 -0.51 4.01 3.83 1zdvA12 TYR 43 H -0.33 0.10 0.12 -0.55 8.29 7.64 1zdvA12 TYR 43 HA -0.91 0.09 0.61 -0.75 4.56 3.59 1zdvA12 TYR 43 HB2 -0.23 -0.02 0.09 -0.04 3.06 2.86 1zdvA12 TYR 43 HB3 -0.19 0.00 0.09 -0.04 2.98 2.83 1zdvA12 TYR 43 HD2 0.00 0.02 -0.06 -0.04 7.15 7.08 1zdvA12 TYR 43 HE2 -0.00 -0.00 -0.10 -0.04 6.85 6.71 1zdvA12 MET 44 H -0.86 0.41 0.32 -0.55 8.47 7.79 1zdvA12 MET 44 HA -0.40 0.20 0.87 -0.75 4.52 4.43 1zdvA12 MET 44 HB2 -0.29 -0.03 -0.01 -0.04 2.15 1.78 1zdvA12 MET 44 HB3 -0.27 0.00 -0.05 -0.04 2.03 1.68 1zdvA12 MET 44 HG2 -0.22 0.01 -0.30 -0.04 2.63 2.08 1zdvA12 MET 44 HG3 -0.15 -0.07 -0.13 -0.04 2.56 2.17 1zdvA12 MET 44 HE3 -0.12 0.02 -0.03 -0.04 2.10 1.93 1zdvA12 ALA 45 H -0.57 0.28 0.34 -0.55 8.40 7.91 1zdvA12 ALA 45 HA -0.29 0.14 0.59 -0.75 4.34 4.03 1zdvA12 ALA 45 HB3 -0.15 0.03 -0.04 -0.04 1.41 1.21 1zdvA12 THR 46 H 0.04 0.24 0.11 -0.55 8.28 8.13 1zdvA12 THR 46 HA 0.06 0.34 1.11 -0.75 4.39 5.15 1zdvA12 THR 46 HB 0.09 -0.01 0.16 -0.04 4.32 4.52 1zdvA12 THR 46 HG23 0.05 -0.01 -0.25 -0.04 1.22 0.96 1zdvA12 ARG 47 H 0.01 0.44 0.27 -0.55 8.46 8.63 1zdvA12 ARG 47 HA 0.06 0.09 0.57 -0.75 4.34 4.30 1zdvA12 ARG 47 HB2 0.10 -0.01 -0.03 -0.04 1.90 1.92 1zdvA12 ARG 47 HB3 0.21 0.02 0.16 -0.04 1.80 2.15 1zdvA12 ARG 47 HG2 0.03 -0.08 -0.44 -0.04 1.67 1.14 1zdvA12 ARG 47 HG3 0.05 -0.02 -0.02 -0.04 1.67 1.64 1zdvA12 ARG 47 HD2 0.11 -0.04 0.11 -0.04 3.22 3.36 1zdvA12 ARG 47 HD3 0.06 0.12 0.30 -0.04 3.22 3.66 1zdvA12 ASP 48 H 0.10 0.10 0.14 -0.55 8.40 8.20 1zdvA12 ASP 48 HA 0.03 0.17 0.65 -0.75 4.63 4.73 1zdvA12 ASP 48 HB2 0.03 -0.12 -0.02 -0.04 2.71 2.57 1zdvA12 ASP 48 HB3 0.04 0.10 -0.05 -0.04 2.70 2.75 1zdvA12 VAL 49 H 0.13 0.86 0.43 -0.55 8.24 9.12 1zdvA12 VAL 49 HA 0.22 0.12 0.85 -0.75 4.13 4.56 1zdvA12 VAL 49 HB 0.28 -0.03 0.04 -0.04 2.12 2.37 1zdvA12 VAL 49 HG13 0.26 0.04 -0.07 -0.04 0.97 1.16 1zdvA12 VAL 49 HG23 0.06 0.04 -0.20 -0.04 0.95 0.82 1zdvA12 THR 50 H 0.06 0.20 0.18 -0.55 8.28 8.17 1zdvA12 THR 50 HA 0.14 -0.02 0.76 -0.75 4.39 4.51 1zdvA12 THR 50 HB -0.00 -0.00 0.09 -0.04 4.32 4.36 1zdvA12 THR 50 HG23 -0.05 0.01 -0.05 -0.04 1.22 1.10 1zdvA12 PHE 51 H -0.11 0.21 0.16 -0.55 8.34 8.05 1zdvA12 PHE 51 HA -0.00 0.25 0.46 -0.75 4.62 4.57 1zdvA12 PHE 51 HB2 -0.06 0.00 -0.44 -0.04 3.15 2.61 1zdvA12 PHE 51 HB3 0.01 0.02 -0.25 -0.04 3.06 2.79 1zdvA12 PHE 51 HD2 -0.09 0.02 -0.31 -0.04 7.28 6.86 1zdvA12 PHE 51 HE2 -0.32 0.08 -0.19 -0.04 7.38 6.90 1zdvA12 PHE 51 HZ -0.50 0.09 -0.03 -0.04 7.32 6.84 1zdvA12 ASN 52 H 0.02 0.66 0.24 -0.55 8.53 8.91 1zdvA12 ASN 52 HA -0.19 0.10 0.72 -0.75 4.76 4.64 1zdvA12 ASN 52 HB2 -0.07 0.02 0.07 -0.04 2.88 2.86 1zdvA12 ASN 52 HB3 -0.11 0.00 -0.09 -0.04 2.79 2.54 1zdvA12 ASN 52 HD21 -0.04 -0.14 -0.28 -0.04 7.03 6.53 1zdvA12 ASN 52 HD22 0.00 0.07 -0.17 -0.04 7.74 7.61 1zdvA12 THR 53 H -0.07 0.14 0.11 -0.55 8.28 7.91 1zdvA12 THR 53 HA -0.02 -0.02 0.13 -0.75 4.39 3.73 1zdvA12 THR 53 HB -0.02 0.08 0.00 -0.04 4.32 4.34 1zdvA12 THR 53 HG23 -0.03 -0.00 -0.02 -0.04 1.22 1.13 1zdvA12 GLY 54 H 0.00 0.59 0.19 -0.55 8.43 8.67 1zdvA12 GLY 54 HA2 0.00 0.10 0.65 -0.51 4.01 4.25 1zdvA12 GLY 54 HA3 0.01 -0.05 0.39 -0.51 4.01 3.85 1zdvA12 ASP 55 H 0.02 0.13 -0.00 -0.55 8.40 8.00 1zdvA12 ASP 55 HA 0.01 0.08 0.68 -0.75 4.63 4.65 1zdvA12 ASP 55 HB2 0.01 0.06 -0.36 -0.04 2.71 2.37 1zdvA12 ASP 55 HB3 0.01 -0.05 0.09 -0.04 2.70 2.71 1zdvA12 SER 56 H 0.02 0.29 0.17 -0.55 8.46 8.40 1zdvA12 SER 56 HA 0.03 0.17 0.62 -0.75 4.49 4.56 1zdvA12 SER 56 HB2 0.04 0.20 -0.12 -0.04 3.95 4.03 1zdvA12 SER 56 HB3 0.03 -0.07 -0.52 -0.04 3.93 3.33 1zdvA12 GLU 57 H 0.05 0.21 0.17 -0.55 8.60 8.48 1zdvA12 GLU 57 HA 0.03 0.09 0.50 -0.75 4.29 4.16 1zdvA12 GLU 57 HB2 0.08 0.00 0.17 -0.04 2.09 2.30 1zdvA12 GLU 57 HB3 0.09 -0.08 0.15 -0.04 1.99 2.11 1zdvA12 GLU 57 HG2 0.05 0.16 -0.21 -0.04 2.34 2.30 1zdvA12 GLU 57 HG3 0.06 0.00 0.06 -0.04 2.34 2.42 1zdvA12 GLN 58 H 0.03 0.01 -0.36 -0.55 8.47 7.60 1zdvA12 GLN 58 HA 0.01 0.29 0.32 -0.75 4.36 4.22 1zdvA12 GLN 58 HB2 -0.00 -0.04 0.01 -0.04 2.15 2.08 1zdvA12 GLN 58 HB3 0.00 0.02 0.16 -0.04 2.02 2.17 1zdvA12 GLN 58 HG2 0.00 0.28 -0.32 -0.04 2.40 2.33 1zdvA12 GLN 58 HG3 0.00 -0.17 -0.14 -0.04 2.39 2.04 1zdvA12 GLN 58 HE21 -0.26 -0.17 0.10 -0.04 6.97 6.59 1zdvA12 GLN 58 HE22 -0.20 0.05 0.12 -0.04 7.69 7.62 1zdvA12 GLY 59 H 0.02 0.47 -0.46 -0.55 8.43 7.91 1zdvA12 GLY 59 HA2 0.01 -0.04 0.31 -0.51 4.01 3.77 1zdvA12 GLY 59 HA3 0.00 0.11 0.41 -0.51 4.01 4.02 1zdvA12 ILE 60 H 0.02 0.49 -0.90 -0.55 8.25 7.31 1zdvA12 ILE 60 HA 0.02 0.14 0.15 -0.75 4.18 3.73 1zdvA12 ILE 60 HB 0.20 0.02 -0.39 -0.04 1.89 1.67 1zdvA12 ILE 60 HG12 0.03 0.15 0.02 -0.04 1.49 1.65 1zdvA12 ILE 60 HG13 0.07 -0.10 -0.12 -0.04 1.21 1.03 1zdvA12 ILE 60 HG23 -0.09 -0.03 -0.26 -0.04 0.93 0.50 1zdvA12 ILE 60 HD13 0.20 -0.00 -0.24 -0.04 0.88 0.80 1zdvA12 VAL 61 H 0.06 0.71 0.26 -0.55 8.24 8.73 1zdvA12 VAL 61 HA 0.08 0.15 0.72 -0.75 4.13 4.32 1zdvA12 VAL 61 HB 0.05 0.03 0.05 -0.04 2.12 2.21 1zdvA12 VAL 61 HG13 0.04 0.01 -0.21 -0.04 0.97 0.76 1zdvA12 VAL 61 HG23 0.03 0.04 0.02 -0.04 0.95 1.00 1zdvA12 PRO 62 HA 0.23 0.21 0.66 -0.51 4.44 5.02 1zdvA12 PRO 62 HB2 0.15 0.05 -0.04 -0.04 2.28 2.40 1zdvA12 PRO 62 HB3 0.12 0.00 -0.03 -0.04 2.02 2.07 1zdvA12 PRO 62 HG2 0.09 0.03 -0.10 -0.04 2.03 2.00 1zdvA12 PRO 62 HG3 0.07 0.04 -0.04 -0.04 2.03 2.06 1zdvA12 PRO 62 HD2 0.07 0.03 0.16 -0.04 3.68 3.91 1zdvA12 PRO 62 HD3 0.07 0.15 0.07 -0.04 3.65 3.89 1zdvA12 CYS 63 H 0.19 0.36 0.20 -0.55 8.50 8.70 1zdvA12 CYS 63 HA 0.11 0.15 0.74 -0.75 4.58 4.82 1zdvA12 CYS 63 HB2 0.06 -0.08 0.22 -0.04 2.97 3.13 1zdvA12 CYS 63 HB3 0.05 0.01 0.03 -0.04 2.97 3.01 1zdvA12 LEU 64 H 0.15 0.41 0.22 -0.55 8.37 8.60 1zdvA12 LEU 64 HA 0.32 0.11 0.74 -0.75 4.35 4.77 1zdvA12 LEU 64 HB2 0.06 0.11 -0.12 -0.04 1.64 1.64 1zdvA12 LEU 64 HB3 0.03 -0.06 0.03 -0.04 1.64 1.60 1zdvA12 LEU 64 HG 0.05 0.01 -0.17 -0.04 1.64 1.49 1zdvA12 LEU 64 HD13 0.13 -0.03 -0.40 -0.04 0.93 0.60 1zdvA12 LEU 64 HD23 0.07 0.05 -0.27 -0.04 0.89 0.70 1zdvA12 THR 65 H 0.02 0.07 0.21 -0.55 8.28 8.03 1zdvA12 THR 65 HA 0.07 0.22 0.81 -0.75 4.39 4.73 1zdvA12 THR 65 HB 0.09 0.15 0.35 -0.04 4.32 4.88 1zdvA12 THR 65 HG23 0.29 0.05 -0.25 -0.04 1.22 1.27 1zdvA12 ARG 66 H 0.02 0.37 0.22 -0.55 8.46 8.52 1zdvA12 ARG 66 HA -0.03 0.10 0.49 -0.75 4.34 4.14 1zdvA12 ARG 66 HB2 -0.00 0.06 0.22 -0.04 1.90 2.14 1zdvA12 ARG 66 HB3 -0.02 -0.02 0.02 -0.04 1.80 1.75 1zdvA12 ARG 66 HG2 -0.00 -0.05 0.01 -0.04 1.67 1.59 1zdvA12 ARG 66 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 1zdvA12 ARG 66 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 1zdvA12 ARG 66 HD3 0.01 -0.05 -0.25 -0.04 3.22 2.89 1zdvA12 ALA 67 H -0.04 0.18 0.00 -0.55 8.40 7.99 1zdvA12 ALA 67 HA -0.19 0.08 0.50 -0.75 4.34 3.98 1zdvA12 ALA 67 HB3 -0.12 0.03 0.16 -0.04 1.41 1.44 1zdvA12 GLN 68 H -0.21 0.01 -0.17 -0.55 8.47 7.55 1zdvA12 GLN 68 HA -0.47 0.12 0.19 -0.75 4.36 3.45 1zdvA12 GLN 68 HB2 -0.60 -0.04 0.14 -0.04 2.15 1.61 1zdvA12 GLN 68 HB3 -0.36 -0.04 0.14 -0.04 2.02 1.73 1zdvA12 GLN 68 HG2 -1.91 0.09 0.04 -0.04 2.40 0.58 1zdvA12 GLN 68 HG3 -0.68 0.04 0.02 -0.04 2.39 1.73 1zdvA12 GLN 68 HE21 -0.74 -0.03 -0.02 -0.04 6.97 6.13 1zdvA12 GLN 68 HE22 -0.63 0.03 -0.01 -0.04 7.69 7.04 1zdvA12 LEU 69 H -0.13 0.65 -0.04 -0.55 8.37 8.30 1zdvA12 LEU 69 HA -0.09 0.02 0.34 -0.75 4.35 3.86 1zdvA12 LEU 69 HB2 -0.06 0.10 0.14 -0.04 1.64 1.79 1zdvA12 LEU 69 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.47 1zdvA12 LEU 69 HG -0.02 -0.06 -0.03 -0.04 1.64 1.48 1zdvA12 LEU 69 HD13 -0.01 0.02 -0.18 -0.04 0.93 0.71 1zdvA12 LEU 69 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.75 1zdvA12 ALA 70 H -0.12 0.60 -0.12 -0.55 8.40 8.21 1zdvA12 ALA 70 HA -0.07 0.00 0.58 -0.75 4.34 4.10 1zdvA12 ALA 70 HB3 -0.10 0.09 0.21 -0.04 1.41 1.57 1zdvA12 SER 71 H -0.21 0.38 -0.31 -0.55 8.46 7.78 1zdvA12 SER 71 HA -0.17 0.03 0.51 -0.75 4.49 4.11 1zdvA12 SER 71 HB2 -0.31 -0.00 0.16 -0.04 3.95 3.76 1zdvA12 SER 71 HB3 -0.25 0.07 0.10 -0.04 3.93 3.80 1zdvA12 MET 72 H -0.13 0.33 -0.35 -0.55 8.47 7.76 1zdvA12 MET 72 HA -0.12 0.17 0.77 -0.75 4.52 4.59 1zdvA12 MET 72 HB2 -0.07 0.05 -0.02 -0.04 2.15 2.06 1zdvA12 MET 72 HB3 -0.09 -0.02 0.07 -0.04 2.03 1.94 1zdvA12 MET 72 HG2 -0.10 -0.06 -0.10 -0.04 2.63 2.33 1zdvA12 MET 72 HG3 -0.15 0.00 -0.19 -0.04 2.56 2.18 1zdvA12 MET 72 HE3 -0.17 -0.04 -0.12 -0.04 2.10 1.72 1zdvA12 GLY 73 H -0.08 0.16 -0.29 -0.55 8.43 7.67 1zdvA12 GLY 73 HA2 -0.04 0.06 0.13 -0.51 4.01 3.64 1zdvA12 GLY 73 HA3 -0.04 0.09 0.18 -0.51 4.01 3.73 1zdvA12 LEU 74 H -0.04 0.28 -0.02 -0.55 8.37 8.04 1zdvA12 LEU 74 HA 0.02 0.18 0.61 -0.75 4.35 4.41 1zdvA12 LEU 74 HB2 -0.01 0.04 -0.06 -0.04 1.64 1.57 1zdvA12 LEU 74 HB3 -0.03 -0.07 -0.21 -0.04 1.64 1.29 1zdvA12 LEU 74 HG -0.01 -0.00 -0.10 -0.04 1.64 1.49 1zdvA12 LEU 74 HD13 -0.01 -0.05 -0.30 -0.04 0.93 0.52 1zdvA12 LEU 74 HD23 0.04 0.00 -0.10 -0.04 0.89 0.79 1zdvA12 ASN 75 H 0.07 0.78 -0.05 -0.55 8.53 8.78 1zdvA12 ASN 75 HA 0.03 0.29 0.39 -0.75 4.76 4.71 1zdvA12 ASN 75 HB2 0.05 -0.01 -0.62 -0.04 2.88 2.26 1zdvA12 ASN 75 HB3 0.12 -0.06 -0.03 -0.04 2.79 2.79 1zdvA12 ASN 75 HD21 0.03 0.03 -0.11 -0.04 7.03 6.93 1zdvA12 ASN 75 HD22 0.02 0.05 -0.14 -0.04 7.74 7.63 1zdvA12 THR 76 H 0.01 0.59 0.07 -0.55 8.28 8.41 1zdvA12 THR 76 HA 0.01 0.03 0.35 -0.75 4.39 4.03 1zdvA12 THR 76 HB 0.00 -0.03 0.02 -0.04 4.32 4.27 1zdvA12 THR 76 HG23 -0.02 0.06 0.06 -0.04 1.22 1.28 1zdvA12 ALA 77 H 0.03 0.16 -0.40 -0.55 8.40 7.65 1zdvA12 ALA 77 HA 0.03 0.10 0.37 -0.75 4.34 4.09 1zdvA12 ALA 77 HB3 0.02 0.02 -0.00 -0.04 1.41 1.41 1zdvA12 SER 78 H 0.10 0.41 -0.52 -0.55 8.46 7.90 1zdvA12 SER 78 HA 0.10 0.15 0.82 -0.75 4.49 4.81 1zdvA12 SER 78 HB2 0.07 -0.06 0.07 -0.04 3.95 4.00 1zdvA12 SER 78 HB3 0.33 0.02 0.13 -0.04 3.93 4.37 1zdvA12 VAL 79 H 0.11 0.24 -0.11 -0.55 8.24 7.93 1zdvA12 VAL 79 HA -0.05 0.02 0.33 -0.75 4.13 3.67 1zdvA12 VAL 79 HB -0.04 -0.04 0.17 -0.04 2.12 2.17 1zdvA12 VAL 79 HG13 -0.17 0.03 -0.12 -0.04 0.97 0.68 1zdvA12 VAL 79 HG23 -0.19 0.04 -0.06 -0.04 0.95 0.70 1zdvA12 ALA 80 H 0.03 0.16 0.26 -0.55 8.40 8.30 1zdvA12 ALA 80 HA 0.03 0.04 0.42 -0.75 4.34 4.07 1zdvA12 ALA 80 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1zdvA12 GLY 81 H 0.01 0.14 0.08 -0.55 8.43 8.12 1zdvA12 GLY 81 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 1zdvA12 GLY 81 HA3 -0.01 0.18 0.56 -0.51 4.01 4.24 1zdvA12 MET 82 H -0.01 0.55 -0.66 -0.55 8.47 7.80 1zdvA12 MET 82 HA -0.00 0.02 0.33 -0.75 4.52 4.12 1zdvA12 MET 82 HB2 -0.02 0.00 0.07 -0.04 2.15 2.16 1zdvA12 MET 82 HB3 -0.00 0.32 0.17 -0.04 2.03 2.48 1zdvA12 MET 82 HG2 -0.00 -0.03 -0.10 -0.04 2.63 2.46 1zdvA12 MET 82 HG3 -0.00 -0.04 0.05 -0.04 2.56 2.52 1zdvA12 MET 82 HE3 -0.03 0.01 -0.06 -0.04 2.10 1.98 1zdvA12 ASN 83 H 0.01 0.28 -0.18 -0.55 8.53 8.09 1zdvA12 ASN 83 HA 0.01 0.02 0.19 -0.75 4.76 4.23 1zdvA12 ASN 83 HB2 0.01 -0.06 -0.08 -0.04 2.88 2.71 1zdvA12 ASN 83 HB3 0.02 -0.00 0.03 -0.04 2.79 2.78 1zdvA12 ASN 83 HD21 0.02 -0.15 -0.07 -0.04 7.03 6.78 1zdvA12 ASN 83 HD22 0.03 0.45 0.06 -0.04 7.74 8.23 1zdvA12 LEU 84 H 0.01 0.36 -0.84 -0.55 8.37 7.35 1zdvA12 LEU 84 HA 0.01 0.11 0.60 -0.75 4.35 4.32 1zdvA12 LEU 84 HB2 0.01 0.11 -0.01 -0.04 1.64 1.70 1zdvA12 LEU 84 HB3 0.01 -0.04 0.06 -0.04 1.64 1.62 1zdvA12 LEU 84 HG 0.01 -0.08 -0.16 -0.04 1.64 1.37 1zdvA12 LEU 84 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1zdvA12 LEU 84 HD23 0.01 0.01 -0.24 -0.04 0.89 0.63 1zdvA12 LEU 85 H 0.01 0.35 0.01 -0.55 8.37 8.19 1zdvA12 LEU 85 HA 0.01 0.03 0.51 -0.75 4.35 4.15 1zdvA12 LEU 85 HB2 0.01 0.19 0.18 -0.04 1.64 1.98 1zdvA12 LEU 85 HB3 0.02 -0.03 0.02 -0.04 1.64 1.60 1zdvA12 LEU 85 HG 0.01 -0.01 -0.03 -0.04 1.64 1.56 1zdvA12 LEU 85 HD13 0.00 0.01 -0.06 -0.04 0.93 0.85 1zdvA12 LEU 85 HD23 0.01 -0.00 0.02 -0.04 0.89 0.87 1zdvA12 ALA 86 H 0.02 0.10 0.15 -0.55 8.40 8.11 1zdvA12 ALA 86 HA 0.02 0.11 0.34 -0.75 4.34 4.06 1zdvA12 ALA 86 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1zdvA12 ASP 87 H 0.03 0.18 0.13 -0.55 8.40 8.20 1zdvA12 ASP 87 HA 0.03 0.14 0.07 -0.75 4.63 4.11 1zdvA12 ASP 87 HB2 0.04 0.03 0.17 -0.04 2.71 2.91 1zdvA12 ASP 87 HB3 0.06 0.00 0.03 -0.04 2.70 2.75 1zdvA12 ASP 88 H 0.05 0.12 -0.25 -0.55 8.40 7.78 1zdvA12 ASP 88 HA 0.11 0.09 0.84 -0.75 4.63 4.92 1zdvA12 ASP 88 HB2 0.10 -0.03 -0.06 -0.04 2.71 2.68 1zdvA12 ASP 88 HB3 0.08 0.09 0.12 -0.04 2.70 2.95 1zdvA12 ALA 89 H 0.05 0.51 -0.29 -0.55 8.40 8.13 1zdvA12 ALA 89 HA 0.03 0.04 0.05 -0.75 4.34 3.71 1zdvA12 ALA 89 HB3 0.03 -0.01 0.04 -0.04 1.41 1.42 1zdvA12 CYS 90 H 0.08 0.13 -0.64 -0.55 8.50 7.52 1zdvA12 CYS 90 HA 0.09 0.05 0.34 -0.75 4.58 4.31 1zdvA12 CYS 90 HB2 0.03 -0.01 0.02 -0.04 2.97 2.97 1zdvA12 CYS 90 HB3 0.03 0.10 0.17 -0.04 2.97 3.23 1zdvA12 VAL 91 H 0.07 0.65 0.29 -0.55 8.24 8.70 1zdvA12 VAL 91 HA 0.02 0.20 0.63 -0.75 4.13 4.23 1zdvA12 VAL 91 HB 0.02 -0.03 -0.10 -0.04 2.12 1.97 1zdvA12 VAL 91 HG13 -0.00 0.02 -0.01 -0.04 0.97 0.94 1zdvA12 VAL 91 HG23 0.03 -0.03 -0.07 -0.04 0.95 0.83 1zdvA12 PRO 92 HA 0.02 0.15 0.40 -0.51 4.44 4.50 1zdvA12 PRO 92 HB2 -0.00 -0.30 -0.10 -0.04 2.28 1.84 1zdvA12 PRO 92 HB3 0.01 0.12 0.09 -0.04 2.02 2.19 1zdvA12 PRO 92 HG2 -0.01 -0.11 0.03 -0.04 2.03 1.90 1zdvA12 PRO 92 HG3 -0.00 0.12 0.04 -0.04 2.03 2.14 1zdvA12 PRO 92 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 1zdvA12 PRO 92 HD3 0.01 0.29 0.20 -0.04 3.65 4.10 1zdvA12 LEU 93 H 0.02 0.06 0.12 -0.55 8.37 8.02 1zdvA12 LEU 93 HA -0.01 0.22 0.81 -0.75 4.35 4.61 1zdvA12 LEU 93 HB2 0.03 0.02 0.04 -0.04 1.64 1.69 1zdvA12 LEU 93 HB3 0.02 -0.03 -0.07 -0.04 1.64 1.52 1zdvA12 LEU 93 HG 0.03 0.08 -0.05 -0.04 1.64 1.66 1zdvA12 LEU 93 HD13 0.00 -0.00 -0.16 -0.04 0.93 0.73 1zdvA12 LEU 93 HD23 0.01 0.00 -0.07 -0.04 0.89 0.80 1zdvA12 THR 94 H 0.01 0.06 0.08 -0.55 8.28 7.88 1zdvA12 THR 94 HA -0.01 0.31 0.05 -0.75 4.39 3.98 1zdvA12 THR 94 HB 0.01 -0.13 0.11 -0.04 4.32 4.27 1zdvA12 THR 94 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 1zdvA12 THR 95 H -0.02 -0.11 -0.41 -0.55 8.28 7.20 1zdvA12 THR 95 HA -0.02 0.19 0.47 -0.75 4.39 4.28 1zdvA12 THR 95 HB -0.01 -0.06 0.04 -0.04 4.32 4.25 1zdvA12 THR 95 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.11 1zdvA12 MET 96 H -0.04 0.00 -0.08 -0.55 8.47 7.81 1zdvA12 MET 96 HA -0.05 0.09 0.55 -0.75 4.52 4.35 1zdvA12 MET 96 HB2 -0.04 -0.04 0.07 -0.04 2.15 2.10 1zdvA12 MET 96 HB3 -0.09 -0.00 -0.03 -0.04 2.03 1.87 1zdvA12 MET 96 HG2 -0.05 -0.07 -0.03 -0.04 2.63 2.44 1zdvA12 MET 96 HG3 -0.09 0.00 -0.07 -0.04 2.56 2.37 1zdvA12 MET 96 HE3 -0.01 -0.03 -0.13 -0.04 2.10 1.89 1zdvA12 VAL 97 H -0.11 0.03 -0.20 -0.55 8.24 7.41 1zdvA12 VAL 97 HA -0.39 0.05 0.36 -0.75 4.13 3.40 1zdvA12 VAL 97 HB -0.13 0.16 -0.03 -0.04 2.12 2.08 1zdvA12 VAL 97 HG13 -0.43 0.03 0.07 -0.04 0.97 0.60 1zdvA12 VAL 97 HG23 -0.19 -0.02 -0.01 -0.04 0.95 0.70 1zdvA12 GLN 98 H -0.27 0.13 0.17 -0.55 8.47 7.96 1zdvA12 GLN 98 HA -0.02 0.21 0.74 -0.75 4.36 4.53 1zdvA12 GLN 98 HB2 0.02 0.10 0.03 -0.04 2.15 2.26 1zdvA12 GLN 98 HB3 0.09 -0.03 0.13 -0.04 2.02 2.16 1zdvA12 GLN 98 HG2 0.06 -0.01 -0.10 -0.04 2.40 2.30 1zdvA12 GLN 98 HG3 0.07 0.02 -0.01 -0.04 2.39 2.44 1zdvA12 GLN 98 HE21 0.22 -0.02 -0.21 -0.04 6.97 6.92 1zdvA12 GLN 98 HE22 0.27 -0.04 -0.05 -0.04 7.69 7.82 1zdvA12 ASP 99 H 0.02 0.23 0.10 -0.55 8.40 8.20 1zdvA12 ASP 99 HA 0.03 0.03 0.32 -0.75 4.63 4.25 1zdvA12 ASP 99 HB2 0.06 -0.03 -0.10 -0.04 2.71 2.59 1zdvA12 ASP 99 HB3 0.07 0.10 0.08 -0.04 2.70 2.91 1zdvA12 ALA 100 H 0.01 0.22 -1.10 -0.55 8.40 6.98 1zdvA12 ALA 100 HA 0.03 0.02 0.33 -0.75 4.34 3.96 1zdvA12 ALA 100 HB3 -0.01 0.03 0.02 -0.04 1.41 1.40 1zdvA12 THR 101 H 0.02 0.40 0.35 -0.55 8.28 8.50 1zdvA12 THR 101 HA 0.02 0.17 0.82 -0.75 4.39 4.64 1zdvA12 THR 101 HB 0.03 -0.02 0.04 -0.04 4.32 4.33 1zdvA12 THR 101 HG23 0.02 0.05 -0.26 -0.04 1.22 0.99 1zdvA12 ALA 102 H 0.05 0.26 0.18 -0.55 8.40 8.34 1zdvA12 ALA 102 HA 0.07 0.21 0.84 -0.75 4.34 4.71 1zdvA12 ALA 102 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 1zdvA12 HIS 103 H 0.14 0.83 0.40 -0.55 8.41 9.24 1zdvA12 HIS 103 HA 0.01 0.10 0.65 -0.75 4.63 4.63 1zdvA12 HIS 103 HB2 0.01 0.02 0.05 -0.04 3.26 3.29 1zdvA12 HIS 103 HB3 0.01 0.03 0.02 -0.04 3.20 3.23 1zdvA12 HIS 103 HD2 -0.00 -0.07 -0.35 -0.04 6.97 6.50 1zdvA12 HIS 103 HE1 -0.00 0.04 -0.02 -0.04 7.75 7.72 1zdvA12 LEU 104 H -0.70 0.25 0.13 -0.55 8.37 7.50 1zdvA12 LEU 104 HA -0.12 0.17 0.93 -0.75 4.35 4.58 1zdvA12 LEU 104 HB2 -0.32 0.05 -0.12 -0.04 1.64 1.21 1zdvA12 LEU 104 HB3 -0.25 -0.01 0.02 -0.04 1.64 1.36 1zdvA12 LEU 104 HG -0.21 -0.10 -0.25 -0.04 1.64 1.03 1zdvA12 LEU 104 HD13 -0.08 0.03 -0.40 -0.04 0.93 0.43 1zdvA12 LEU 104 HD23 -0.64 0.02 -0.13 -0.04 0.89 0.09 1zdvA12 ASP 105 H -0.04 0.80 0.21 -0.55 8.40 8.83 1zdvA12 ASP 105 HA -0.04 0.14 0.88 -0.75 4.63 4.85 1zdvA12 ASP 105 HB2 0.11 0.06 0.06 -0.04 2.71 2.90 1zdvA12 ASP 105 HB3 0.02 -0.01 0.13 -0.04 2.70 2.79 1zdvA12 VAL 106 H -0.07 0.35 0.02 -0.55 8.24 7.99 1zdvA12 VAL 106 HA 0.05 0.13 0.73 -0.75 4.13 4.29 1zdvA12 VAL 106 HB -0.05 0.03 0.04 -0.04 2.12 2.11 1zdvA12 VAL 106 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.87 1zdvA12 VAL 106 HG23 0.04 0.02 0.04 -0.04 0.95 1.02 1zdvA12 GLY 107 H 0.01 -0.01 -0.19 -0.55 8.43 7.69 1zdvA12 GLY 107 HA2 0.01 0.15 0.30 -0.51 4.01 3.97 1zdvA12 GLY 107 HA3 0.01 0.05 0.27 -0.51 4.01 3.83 1zdvA12 GLN 108 H 0.01 -0.04 -0.25 -0.55 8.47 7.65 1zdvA12 GLN 108 HA -0.00 0.23 0.68 -0.75 4.36 4.52 1zdvA12 GLN 108 HB2 -0.02 -0.06 -0.01 -0.04 2.15 2.02 1zdvA12 GLN 108 HB3 -0.02 0.05 0.10 -0.04 2.02 2.10 1zdvA12 GLN 108 HG2 -0.00 0.15 -0.22 -0.04 2.40 2.29 1zdvA12 GLN 108 HG3 -0.01 -0.07 -0.17 -0.04 2.39 2.11 1zdvA12 GLN 108 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.84 1zdvA12 GLN 108 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 1zdvA12 GLN 109 H 0.02 0.13 -0.63 -0.55 8.47 7.45 1zdvA12 GLN 109 HA 0.07 0.06 0.37 -0.75 4.36 4.11 1zdvA12 GLN 109 HB2 0.01 -0.01 -0.15 -0.04 2.15 1.96 1zdvA12 GLN 109 HB3 -0.02 -0.04 0.18 -0.04 2.02 2.11 1zdvA12 GLN 109 HG2 0.12 -0.03 0.06 -0.04 2.40 2.51 1zdvA12 GLN 109 HG3 0.05 0.12 0.01 -0.04 2.39 2.53 1zdvA12 GLN 109 HE21 0.03 -0.02 0.03 -0.04 6.97 6.97 1zdvA12 GLN 109 HE22 0.03 0.02 0.00 -0.04 7.69 7.70 1zdvA12 ARG 110 H 0.03 0.58 0.13 -0.55 8.46 8.66 1zdvA12 ARG 110 HA 0.02 0.21 0.85 -0.75 4.34 4.66 1zdvA12 ARG 110 HB2 -0.04 0.18 -0.14 -0.04 1.90 1.85 1zdvA12 ARG 110 HB3 -0.03 -0.15 -0.07 -0.04 1.80 1.50 1zdvA12 ARG 110 HG2 0.02 -0.04 -0.38 -0.04 1.67 1.23 1zdvA12 ARG 110 HG3 0.06 0.12 -0.04 -0.04 1.67 1.77 1zdvA12 ARG 110 HD2 -0.25 -0.07 -0.14 -0.04 3.22 2.71 1zdvA12 ARG 110 HD3 -0.70 -0.04 -0.18 -0.04 3.22 2.26 1zdvA12 LEU 111 H 0.07 0.67 0.27 -0.55 8.37 8.84 1zdvA12 LEU 111 HA 0.07 0.12 0.97 -0.75 4.35 4.74 1zdvA12 LEU 111 HB2 0.06 -0.00 -0.03 -0.04 1.64 1.63 1zdvA12 LEU 111 HB3 0.06 -0.09 0.21 -0.04 1.64 1.78 1zdvA12 LEU 111 HG 0.07 0.04 -0.23 -0.04 1.64 1.48 1zdvA12 LEU 111 HD13 0.04 0.03 -0.03 -0.04 0.93 0.92 1zdvA12 LEU 111 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85 1zdvA12 ASN 112 H 0.12 0.55 0.22 -0.55 8.53 8.87 1zdvA12 ASN 112 HA 0.15 0.20 0.80 -0.75 4.76 5.16 1zdvA12 ASN 112 HB2 0.25 -0.05 -0.03 -0.04 2.88 3.02 1zdvA12 ASN 112 HB3 0.10 -0.03 -0.10 -0.04 2.79 2.71 1zdvA12 ASN 112 HD21 0.01 -0.03 -0.12 -0.04 7.03 6.86 1zdvA12 ASN 112 HD22 -0.05 0.02 -0.11 -0.04 7.74 7.56 1zdvA12 LEU 113 H 0.09 0.66 0.41 -0.55 8.37 8.99 1zdvA12 LEU 113 HA 0.06 0.15 0.90 -0.75 4.35 4.70 1zdvA12 LEU 113 HB2 0.03 -0.02 0.04 -0.04 1.64 1.65 1zdvA12 LEU 113 HB3 0.04 0.17 0.25 -0.04 1.64 2.06 1zdvA12 LEU 113 HG 0.06 -0.03 -0.35 -0.04 1.64 1.29 1zdvA12 LEU 113 HD13 0.04 0.05 -0.09 -0.04 0.93 0.89 1zdvA12 LEU 113 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1zdvA12 THR 114 H 0.03 0.60 0.33 -0.55 8.28 8.69 1zdvA12 THR 114 HA 0.03 0.04 0.94 -0.75 4.39 4.64 1zdvA12 THR 114 HB 0.03 -0.05 0.10 -0.04 4.32 4.36 1zdvA12 THR 114 HG23 0.03 0.02 -0.11 -0.04 1.22 1.12 1zdvA12 ILE 115 H 0.03 0.23 0.13 -0.55 8.25 8.10 1zdvA12 ILE 115 HA 0.05 0.12 0.57 -0.75 4.18 4.17 1zdvA12 ILE 115 HB 0.03 0.00 -0.06 -0.04 1.89 1.82 1zdvA12 ILE 115 HG12 0.01 0.09 0.03 -0.04 1.49 1.58 1zdvA12 ILE 115 HG13 0.02 -0.14 -0.62 -0.04 1.21 0.43 1zdvA12 ILE 115 HG23 0.09 0.06 -0.14 -0.04 0.93 0.90 1zdvA12 ILE 115 HD13 0.00 0.00 -0.11 -0.04 0.88 0.74 1zdvA12 PRO 116 HA 0.05 0.11 0.48 -0.51 4.44 4.56 1zdvA12 PRO 116 HB2 0.06 -0.09 -0.00 -0.04 2.28 2.20 1zdvA12 PRO 116 HB3 0.06 0.07 0.07 -0.04 2.02 2.18 1zdvA12 PRO 116 HG2 0.37 -0.03 0.06 -0.04 2.03 2.40 1zdvA12 PRO 116 HG3 0.16 0.13 0.06 -0.04 2.03 2.33 1zdvA12 PRO 116 HD2 0.16 0.12 0.20 -0.04 3.68 4.12 1zdvA12 PRO 116 HD3 0.09 0.14 -0.02 -0.04 3.65 3.82 1zdvA12 GLN 117 H 0.01 0.16 0.17 -0.55 8.47 8.26 1zdvA12 GLN 117 HA -0.00 0.14 0.25 -0.75 4.36 3.99 1zdvA12 GLN 117 HB2 -0.02 -0.05 0.14 -0.04 2.15 2.18 1zdvA12 GLN 117 HB3 -0.03 0.06 0.02 -0.04 2.02 2.03 1zdvA12 GLN 117 HG2 -0.00 -0.01 0.10 -0.04 2.40 2.45 1zdvA12 GLN 117 HG3 -0.01 0.01 0.06 -0.04 2.39 2.41 1zdvA12 GLN 117 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 1zdvA12 GLN 117 HE22 -0.00 0.04 0.00 -0.04 7.69 7.69 1zdvA12 ALA 118 H -0.08 0.00 -0.40 -0.55 8.40 7.37 1zdvA12 ALA 118 HA -0.22 0.08 0.38 -0.75 4.34 3.83 1zdvA12 ALA 118 HB3 -0.46 0.01 0.03 -0.04 1.41 0.94 1zdvA12 PHE 119 H 0.01 0.45 -0.35 -0.55 8.34 7.90 1zdvA12 PHE 119 HA -0.01 0.19 0.81 -0.75 4.62 4.85 1zdvA12 PHE 119 HB2 -0.00 0.03 0.10 -0.04 3.15 3.23 1zdvA12 PHE 119 HB3 -0.00 -0.01 0.10 -0.04 3.06 3.10 1zdvA12 PHE 119 HD2 -0.00 -0.00 -0.14 -0.04 7.28 7.09 1zdvA12 PHE 119 HE2 0.00 0.05 -0.05 -0.04 7.38 7.34 1zdvA12 PHE 119 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1zdvA12 MET 120 H 0.01 0.51 -0.21 -0.55 8.47 8.24 1zdvA12 MET 120 HA 0.04 0.05 1.07 -0.75 4.52 4.93 1zdvA12 MET 120 HB2 0.01 0.01 0.13 -0.04 2.15 2.26 1zdvA12 MET 120 HB3 0.00 0.05 0.03 -0.04 2.03 2.07 1zdvA12 MET 120 HG2 0.06 0.02 -0.58 -0.04 2.63 2.09 1zdvA12 MET 120 HG3 0.02 -0.04 -0.25 -0.04 2.56 2.24 1zdvA12 MET 120 HE3 -0.01 0.05 -0.06 -0.04 2.10 2.04 1zdvA12 SER 121 H 0.01 0.45 -0.12 -0.55 8.46 8.26 1zdvA12 SER 121 HA -0.00 0.03 0.24 -0.75 4.49 4.00 1zdvA12 SER 121 HB2 0.00 0.14 -0.04 -0.04 3.95 4.02 1zdvA12 SER 121 HB3 0.01 -0.06 -0.08 -0.04 3.93 3.76 1zdvA12 ASN 122 H -0.01 0.16 0.05 -0.55 8.53 8.19 1zdvA12 ASN 122 HA -0.03 0.13 0.30 -0.75 4.76 4.41 1zdvA12 ASN 122 HB2 -0.02 0.02 0.11 -0.04 2.88 2.95 1zdvA12 ASN 122 HB3 -0.00 -0.04 -0.00 -0.04 2.79 2.70 1zdvA12 ASN 122 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.95 1zdvA12 ASN 122 HD22 -0.05 -0.00 0.03 -0.04 7.74 7.68 1zdvA12 ARG 123 H 0.00 -0.01 -0.39 -0.55 8.46 7.51 1zdvA12 ARG 123 HA 0.03 0.02 0.24 -0.75 4.34 3.87 1zdvA12 ARG 123 HB2 0.02 0.08 0.04 -0.04 1.90 1.99 1zdvA12 ARG 123 HB3 0.01 -0.04 0.04 -0.04 1.80 1.77 1zdvA12 ARG 123 HG2 0.01 -0.02 -0.12 -0.04 1.67 1.50 1zdvA12 ARG 123 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 1zdvA12 ARG 123 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1zdvA12 ARG 123 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 1zdvA12 ALA 124 H 0.02 0.20 0.32 -0.55 8.40 8.39 1zdvA12 ALA 124 HA 0.00 0.04 0.54 -0.75 4.34 4.16 1zdvA12 ALA 124 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.37 1zdvA12 ARG 125 H 0.02 0.26 0.16 -0.55 8.46 8.34 1zdvA12 ARG 125 HA 0.04 0.16 0.41 -0.75 4.34 4.19 1zdvA12 ARG 125 HB2 0.02 -0.03 0.04 -0.04 1.90 1.90 1zdvA12 ARG 125 HB3 0.02 0.03 0.01 -0.04 1.80 1.83 1zdvA12 ARG 125 HG2 0.02 0.11 -0.22 -0.04 1.67 1.54 1zdvA12 ARG 125 HG3 0.02 0.00 -0.06 -0.04 1.67 1.59 1zdvA12 ARG 125 HD2 0.02 -0.03 0.05 -0.04 3.22 3.22 1zdvA12 ARG 125 HD3 0.02 0.02 -0.01 -0.04 3.22 3.20 1zdvA12 GLY 126 H 0.04 0.23 -0.01 -0.55 8.43 8.15 1zdvA12 GLY 126 HA2 0.05 0.06 0.38 -0.51 4.01 3.99 1zdvA12 GLY 126 HA3 0.05 0.03 0.79 -0.51 4.01 4.38 1zdvA12 TYR 127 H 0.07 0.18 -0.12 -0.55 8.29 7.87 1zdvA12 TYR 127 HA -0.03 -0.05 0.34 -0.75 4.56 4.07 1zdvA12 TYR 127 HB2 -0.02 -0.02 -0.02 -0.04 3.06 2.97 1zdvA12 TYR 127 HB3 -0.01 0.18 0.31 -0.04 2.98 3.41 1zdvA12 TYR 127 HD2 -0.02 -0.01 -0.41 -0.04 7.15 6.67 1zdvA12 TYR 127 HE2 -0.03 -0.03 -0.16 -0.04 6.85 6.59 1zdvA12 ILE 128 H -0.14 0.22 0.12 -0.55 8.25 7.90 1zdvA12 ILE 128 HA 0.18 0.23 0.67 -0.75 4.18 4.51 1zdvA12 ILE 128 HB 0.03 -0.15 0.01 -0.04 1.89 1.74 1zdvA12 ILE 128 HG12 0.08 -0.11 -0.63 -0.04 1.49 0.79 1zdvA12 ILE 128 HG13 0.08 -0.06 -0.13 -0.04 1.21 1.05 1zdvA12 ILE 128 HG23 0.12 0.03 -0.14 -0.04 0.93 0.90 1zdvA12 ILE 128 HD13 0.08 0.05 0.03 -0.04 0.88 1.00 1zdvA12 PRO 129 HA 0.05 0.21 0.54 -0.51 4.44 4.73 1zdvA12 PRO 129 HB2 0.08 -0.07 0.06 -0.04 2.28 2.30 1zdvA12 PRO 129 HB3 0.15 0.11 0.08 -0.04 2.02 2.33 1zdvA12 PRO 129 HG2 0.09 -0.08 0.04 -0.04 2.03 2.03 1zdvA12 PRO 129 HG3 0.09 0.13 0.05 -0.04 2.03 2.25 1zdvA12 PRO 129 HD2 0.11 0.08 0.19 -0.04 3.68 4.02 1zdvA12 PRO 129 HD3 0.16 0.23 0.13 -0.04 3.65 4.13 1zdvA12 PRO 130 HA -0.09 0.09 0.36 -0.51 4.44 4.29 1zdvA12 PRO 130 HB2 0.07 0.05 0.11 -0.04 2.28 2.46 1zdvA12 PRO 130 HB3 -0.22 0.06 0.11 -0.04 2.02 1.93 1zdvA12 PRO 130 HG2 0.02 0.05 0.01 -0.04 2.03 2.07 1zdvA12 PRO 130 HG3 -0.06 0.10 0.07 -0.04 2.03 2.10 1zdvA12 PRO 130 HD2 0.02 0.10 0.19 -0.04 3.68 3.95 1zdvA12 PRO 130 HD3 -0.08 0.19 0.22 -0.04 3.65 3.95 1zdvA12 GLU 131 H 0.10 0.06 -0.54 -0.55 8.60 7.67 1zdvA12 GLU 131 HA 0.12 0.19 0.75 -0.75 4.29 4.59 1zdvA12 GLU 131 HB2 0.07 -0.01 0.03 -0.04 2.09 2.14 1zdvA12 GLU 131 HB3 0.07 0.02 -0.03 -0.04 1.99 2.01 1zdvA12 GLU 131 HG2 0.05 0.02 0.04 -0.04 2.34 2.41 1zdvA12 GLU 131 HG3 0.06 0.03 0.13 -0.04 2.34 2.52 1zdvA12 LEU 132 H 0.16 0.30 -0.13 -0.55 8.37 8.15 1zdvA12 LEU 132 HA 0.09 0.22 0.76 -0.75 4.35 4.67 1zdvA12 LEU 132 HB2 0.11 0.04 0.05 -0.04 1.64 1.80 1zdvA12 LEU 132 HB3 0.09 0.02 0.08 -0.04 1.64 1.79 1zdvA12 LEU 132 HG 0.07 -0.10 -0.21 -0.04 1.64 1.37 1zdvA12 LEU 132 HD13 0.06 0.00 0.00 -0.04 0.93 0.95 1zdvA12 LEU 132 HD23 0.05 0.04 -0.02 -0.04 0.89 0.92 1zdvA12 TRP 133 H 0.39 0.09 -0.08 -0.55 7.97 7.82 1zdvA12 TRP 133 HA 0.01 0.16 0.65 -0.75 4.62 4.69 1zdvA12 TRP 133 HB2 0.00 -0.04 0.06 -0.04 3.23 3.22 1zdvA12 TRP 133 HB3 -0.00 0.02 -0.02 -0.04 3.23 3.19 1zdvA12 TRP 133 HD1 0.00 0.14 -0.12 -0.04 7.22 7.21 1zdvA12 TRP 133 HE1 -0.00 0.02 0.01 -0.04 10.20 10.19 1zdvA12 TRP 133 HE3 -0.00 -0.06 -0.03 -0.04 7.59 7.46 1zdvA12 TRP 133 HZ2 0.01 0.18 0.09 -0.04 7.44 7.67 1zdvA12 TRP 133 HZ3 0.01 -0.10 -0.14 -0.04 7.13 6.85 1zdvA12 TRP 133 HH2 0.02 0.21 0.17 -0.04 7.19 7.54 1zdvA12 ASP 134 H 0.10 0.03 -0.61 -0.55 8.40 7.37 1zdvA12 ASP 134 HA -0.08 0.05 0.16 -0.75 4.63 4.00 1zdvA12 ASP 134 HB2 -0.01 -0.07 -0.01 -0.04 2.71 2.58 1zdvA12 ASP 134 HB3 0.07 0.07 -0.01 -0.04 2.70 2.79 1zdvA12 PRO 135 HA -0.34 0.19 0.31 -0.51 4.44 4.09 1zdvA12 PRO 135 HB2 -0.32 -0.05 -0.07 -0.04 2.28 1.80 1zdvA12 PRO 135 HB3 -0.82 0.09 0.07 -0.04 2.02 1.32 1zdvA12 PRO 135 HG2 -0.23 -0.17 -0.08 -0.04 2.03 1.51 1zdvA12 PRO 135 HG3 -0.78 0.14 -0.00 -0.04 2.03 1.35 1zdvA12 PRO 135 HD2 -0.21 0.01 0.10 -0.04 3.68 3.53 1zdvA12 PRO 135 HD3 -1.43 0.19 -0.12 -0.04 3.65 2.25 1zdvA12 GLY 136 H -0.12 0.09 -0.16 -0.55 8.43 7.70 1zdvA12 GLY 136 HA2 -0.05 0.16 0.32 -0.51 4.01 3.93 1zdvA12 GLY 136 HA3 -0.04 0.08 0.35 -0.51 4.01 3.90 1zdvA12 ILE 137 H -0.03 0.25 -0.21 -0.55 8.25 7.71 1zdvA12 ILE 137 HA 0.02 0.06 0.51 -0.75 4.18 4.01 1zdvA12 ILE 137 HB 0.01 0.06 0.11 -0.04 1.89 2.03 1zdvA12 ILE 137 HG12 0.05 -0.04 -0.01 -0.04 1.49 1.44 1zdvA12 ILE 137 HG13 -0.02 -0.10 -0.06 -0.04 1.21 0.99 1zdvA12 ILE 137 HG23 0.04 0.02 -0.04 -0.04 0.93 0.90 1zdvA12 ILE 137 HD13 0.10 0.04 0.06 -0.04 0.88 1.03 1zdvA12 ASN 138 H 0.01 0.44 0.17 -0.55 8.53 8.60 1zdvA12 ASN 138 HA 0.01 0.04 0.26 -0.75 4.76 4.33 1zdvA12 ASN 138 HB2 0.01 0.10 0.07 -0.04 2.88 3.01 1zdvA12 ASN 138 HB3 0.01 -0.00 0.16 -0.04 2.79 2.92 1zdvA12 ASN 138 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 1zdvA12 ASN 138 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.69 1zdvA12 ALA 139 H -0.00 0.31 -0.37 -0.55 8.40 7.79 1zdvA12 ALA 139 HA -0.00 0.21 0.43 -0.75 4.34 4.22 1zdvA12 ALA 139 HB3 -0.01 0.03 -0.29 -0.04 1.41 1.09