============================================================================= 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 5.479 -9.569 -0.153 -99.200 -91.000 TYR 14 0.840 0.455 -5.846 -11.657 -99.200 -91.000 TYR 19 0.840 5.106 -2.216 -12.356 -99.200 -91.000 PHE 27 1.000 4.179 -9.782 3.938 -99.200 -91.000 HIS 79 0.900 -4.613 -11.663 -2.751 -99.200 -91.000 PHE 95 1.000 -12.738 6.865 -0.398 -99.200 -91.000 TYR 103 0.840 4.540 11.434 -4.298 -99.200 -91.000 TRP 109 1.040 8.962 3.119 1.061 -99.200 -91.000 TRP6 109 1.020 6.923 2.124 1.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zdvA1 GLY 25 HA2 0.00 0.01 0.31 -0.51 4.01 3.83 1zdvA1 GLY 25 HA3 0.00 -0.06 0.18 -0.51 4.01 3.61 1zdvA1 GLN 26 H -0.00 0.43 0.29 -0.55 8.47 8.64 1zdvA1 GLN 26 HA -0.00 0.10 0.57 -0.75 4.36 4.26 1zdvA1 GLN 26 HB2 -0.00 0.13 -0.25 -0.04 2.15 1.99 1zdvA1 GLN 26 HB3 -0.01 -0.08 -0.07 -0.04 2.02 1.82 1zdvA1 GLN 26 HG2 -0.01 -0.07 -0.06 -0.04 2.40 2.21 1zdvA1 GLN 26 HG3 -0.01 -0.06 -0.03 -0.04 2.39 2.25 1zdvA1 GLN 26 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1zdvA1 GLN 26 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.67 1zdvA1 GLU 27 H -0.01 0.31 0.13 -0.55 8.60 8.48 1zdvA1 GLU 27 HA -0.00 0.21 0.47 -0.75 4.29 4.22 1zdvA1 GLU 27 HB2 -0.01 0.13 0.05 -0.04 2.09 2.22 1zdvA1 GLU 27 HB3 -0.01 -0.03 0.00 -0.04 1.99 1.90 1zdvA1 GLU 27 HG2 -0.03 0.02 -0.19 -0.04 2.34 2.09 1zdvA1 GLU 27 HG3 -0.02 -0.05 0.09 -0.04 2.34 2.31 1zdvA1 LEU 28 H 0.00 0.10 0.05 -0.55 8.37 7.97 1zdvA1 LEU 28 HA -0.03 0.15 0.24 -0.75 4.35 3.95 1zdvA1 LEU 28 HB2 -0.00 0.02 0.16 -0.04 1.64 1.78 1zdvA1 LEU 28 HB3 -0.01 0.17 0.21 -0.04 1.64 1.98 1zdvA1 LEU 28 HG 0.00 0.03 -0.01 -0.04 1.64 1.63 1zdvA1 LEU 28 HD13 -0.01 -0.00 -0.21 -0.04 0.93 0.67 1zdvA1 LEU 28 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1zdvA1 PRO 29 HA -0.46 0.10 0.53 -0.51 4.44 4.10 1zdvA1 PRO 29 HB2 -0.41 0.02 0.14 -0.04 2.28 1.99 1zdvA1 PRO 29 HB3 -0.45 0.02 0.01 -0.04 2.02 1.55 1zdvA1 PRO 29 HG2 -0.14 0.08 0.16 -0.04 2.03 2.09 1zdvA1 PRO 29 HG3 -0.12 -0.07 0.09 -0.04 2.03 1.89 1zdvA1 PRO 29 HD2 -0.07 0.18 0.04 -0.04 3.68 3.78 1zdvA1 PRO 29 HD3 -0.05 0.01 0.13 -0.04 3.65 3.69 1zdvA1 PRO 30 HA -0.09 0.12 0.58 -0.51 4.44 4.54 1zdvA1 PRO 30 HB2 -0.00 0.06 0.12 -0.04 2.28 2.41 1zdvA1 PRO 30 HB3 -0.01 -0.00 0.06 -0.04 2.02 2.03 1zdvA1 PRO 30 HG2 0.05 0.23 -0.18 -0.04 2.03 2.10 1zdvA1 PRO 30 HG3 0.10 -0.01 0.03 -0.04 2.03 2.11 1zdvA1 PRO 30 HD2 -0.48 -0.05 0.11 -0.04 3.68 3.21 1zdvA1 PRO 30 HD3 0.02 0.32 0.33 -0.04 3.65 4.29 1zdvA1 GLY 31 H -0.44 -0.03 -0.29 -0.55 8.43 7.13 1zdvA1 GLY 31 HA2 -0.21 -0.10 0.36 -0.51 4.01 3.55 1zdvA1 GLY 31 HA3 -0.11 0.14 0.50 -0.51 4.01 4.03 1zdvA1 THR 32 H -0.16 -0.08 0.16 -0.55 8.28 7.65 1zdvA1 THR 32 HA 0.25 0.18 0.53 -0.75 4.39 4.60 1zdvA1 THR 32 HB 0.05 0.22 0.08 -0.04 4.32 4.63 1zdvA1 THR 32 HG23 0.09 -0.03 -0.13 -0.04 1.22 1.10 1zdvA1 TYR 33 H 0.49 0.43 0.34 -0.55 8.29 8.99 1zdvA1 TYR 33 HA 0.11 0.14 0.32 -0.75 4.56 4.37 1zdvA1 TYR 33 HB2 0.10 0.03 0.08 -0.04 3.06 3.23 1zdvA1 TYR 33 HB3 0.30 0.13 -0.11 -0.04 2.98 3.25 1zdvA1 TYR 33 HD2 0.09 0.12 -0.04 -0.04 7.15 7.28 1zdvA1 TYR 33 HE2 -0.25 -0.05 -0.25 -0.04 6.85 6.27 1zdvA1 ARG 34 H 0.05 0.25 0.12 -0.55 8.46 8.34 1zdvA1 ARG 34 HA -0.09 0.19 0.93 -0.75 4.34 4.61 1zdvA1 ARG 34 HB2 0.02 -0.07 -0.05 -0.04 1.90 1.77 1zdvA1 ARG 34 HB3 0.00 0.04 0.09 -0.04 1.80 1.89 1zdvA1 ARG 34 HG2 0.01 -0.02 -0.43 -0.04 1.67 1.18 1zdvA1 ARG 34 HG3 0.02 -0.04 -0.12 -0.04 1.67 1.49 1zdvA1 ARG 34 HD2 -0.01 -0.01 -0.30 -0.04 3.22 2.85 1zdvA1 ARG 34 HD3 -0.02 0.12 -0.39 -0.04 3.22 2.89 1zdvA1 VAL 35 H -0.19 0.42 0.17 -0.55 8.24 8.09 1zdvA1 VAL 35 HA -0.11 0.25 0.78 -0.75 4.13 4.29 1zdvA1 VAL 35 HB -0.15 0.11 -0.15 -0.04 2.12 1.89 1zdvA1 VAL 35 HG13 -0.60 -0.01 -0.45 -0.04 0.97 -0.13 1zdvA1 VAL 35 HG23 -0.47 -0.02 -0.32 -0.04 0.95 0.09 1zdvA1 ASP 36 H 0.02 0.38 0.27 -0.55 8.40 8.52 1zdvA1 ASP 36 HA 0.16 0.19 1.02 -0.75 4.63 5.25 1zdvA1 ASP 36 HB2 0.13 0.05 0.23 -0.04 2.71 3.09 1zdvA1 ASP 36 HB3 0.33 0.02 0.07 -0.04 2.70 3.08 1zdvA1 ILE 37 H 0.10 0.81 0.45 -0.55 8.25 9.05 1zdvA1 ILE 37 HA 0.08 0.05 0.83 -0.75 4.18 4.39 1zdvA1 ILE 37 HB -0.09 -0.13 0.23 -0.04 1.89 1.86 1zdvA1 ILE 37 HG12 0.00 -0.01 -0.05 -0.04 1.49 1.38 1zdvA1 ILE 37 HG13 -0.01 0.04 -0.17 -0.04 1.21 1.03 1zdvA1 ILE 37 HG23 -0.05 0.00 -0.09 -0.04 0.93 0.76 1zdvA1 ILE 37 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 1zdvA1 TYR 38 H 0.15 0.73 0.40 -0.55 8.29 9.02 1zdvA1 TYR 38 HA 0.03 0.18 0.91 -0.75 4.56 4.93 1zdvA1 TYR 38 HB2 0.05 0.06 -0.03 -0.04 3.06 3.09 1zdvA1 TYR 38 HB3 0.03 -0.11 -0.04 -0.04 2.98 2.82 1zdvA1 TYR 38 HD2 0.08 -0.06 -0.44 -0.04 7.15 6.69 1zdvA1 TYR 38 HE2 0.06 0.10 -0.16 -0.04 6.85 6.80 1zdvA1 LEU 39 H -0.04 0.90 0.21 -0.55 8.37 8.89 1zdvA1 LEU 39 HA 0.04 0.18 0.81 -0.75 4.35 4.63 1zdvA1 LEU 39 HB2 -0.04 -0.03 -0.22 -0.04 1.64 1.31 1zdvA1 LEU 39 HB3 -0.06 0.10 -0.05 -0.04 1.64 1.58 1zdvA1 LEU 39 HG 0.01 -0.09 -0.23 -0.04 1.64 1.28 1zdvA1 LEU 39 HD13 -0.02 -0.01 -0.19 -0.04 0.93 0.67 1zdvA1 LEU 39 HD23 -0.02 0.03 -0.25 -0.04 0.89 0.61 1zdvA1 ASN 40 H 0.04 0.54 0.28 -0.55 8.53 8.84 1zdvA1 ASN 40 HA 0.03 0.01 0.41 -0.75 4.76 4.46 1zdvA1 ASN 40 HB2 0.02 0.16 0.07 -0.04 2.88 3.08 1zdvA1 ASN 40 HB3 0.02 0.01 0.26 -0.04 2.79 3.04 1zdvA1 ASN 40 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 1zdvA1 ASN 40 HD22 0.03 0.50 0.14 -0.04 7.74 8.36 1zdvA1 ASN 41 H 0.10 0.08 -0.26 -0.55 8.53 7.90 1zdvA1 ASN 41 HA 0.22 -0.03 0.17 -0.75 4.76 4.37 1zdvA1 ASN 41 HB2 0.05 0.00 -0.37 -0.04 2.88 2.52 1zdvA1 ASN 41 HB3 0.08 0.04 0.10 -0.04 2.79 2.97 1zdvA1 ASN 41 HD21 0.05 0.03 0.06 -0.04 7.03 7.12 1zdvA1 ASN 41 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.65 1zdvA1 GLY 42 H 0.07 0.50 -0.59 -0.55 8.43 7.86 1zdvA1 GLY 42 HA2 0.06 0.08 0.80 -0.51 4.01 4.44 1zdvA1 GLY 42 HA3 -0.02 0.10 0.33 -0.51 4.01 3.92 1zdvA1 TYR 43 H -0.09 0.12 0.18 -0.55 8.29 7.96 1zdvA1 TYR 43 HA -1.36 0.10 0.74 -0.75 4.56 3.28 1zdvA1 TYR 43 HB2 -0.51 0.00 0.08 -0.04 3.06 2.59 1zdvA1 TYR 43 HB3 -0.23 -0.00 0.12 -0.04 2.98 2.82 1zdvA1 TYR 43 HD2 -0.23 0.03 -0.02 -0.04 7.15 6.89 1zdvA1 TYR 43 HE2 -0.05 0.01 -0.10 -0.04 6.85 6.68 1zdvA1 MET 44 H -0.86 0.45 0.31 -0.55 8.47 7.82 1zdvA1 MET 44 HA -0.50 0.22 0.85 -0.75 4.52 4.34 1zdvA1 MET 44 HB2 -0.29 -0.04 -0.10 -0.04 2.15 1.69 1zdvA1 MET 44 HB3 -0.28 -0.03 -0.10 -0.04 2.03 1.58 1zdvA1 MET 44 HG2 -0.23 -0.02 -0.46 -0.04 2.63 1.88 1zdvA1 MET 44 HG3 -0.15 -0.07 -0.19 -0.04 2.56 2.10 1zdvA1 MET 44 HE3 -0.11 -0.01 -0.07 -0.04 2.10 1.87 1zdvA1 ALA 45 H -0.44 0.26 0.32 -0.55 8.40 7.99 1zdvA1 ALA 45 HA -0.24 0.18 0.76 -0.75 4.34 4.29 1zdvA1 ALA 45 HB3 -0.16 0.02 -0.07 -0.04 1.41 1.16 1zdvA1 THR 46 H 0.04 0.20 0.07 -0.55 8.28 8.04 1zdvA1 THR 46 HA 0.08 0.35 1.09 -0.75 4.39 5.15 1zdvA1 THR 46 HB 0.09 -0.01 0.19 -0.04 4.32 4.56 1zdvA1 THR 46 HG23 0.05 0.00 -0.09 -0.04 1.22 1.14 1zdvA1 ARG 47 H 0.03 0.37 0.19 -0.55 8.46 8.49 1zdvA1 ARG 47 HA 0.07 0.13 0.81 -0.75 4.34 4.60 1zdvA1 ARG 47 HB2 0.12 0.01 0.01 -0.04 1.90 2.01 1zdvA1 ARG 47 HB3 0.22 -0.01 0.17 -0.04 1.80 2.14 1zdvA1 ARG 47 HG2 0.03 -0.15 -0.40 -0.04 1.67 1.10 1zdvA1 ARG 47 HG3 0.05 -0.02 -0.02 -0.04 1.67 1.64 1zdvA1 ARG 47 HD2 0.13 0.01 0.04 -0.04 3.22 3.37 1zdvA1 ARG 47 HD3 0.08 0.08 0.15 -0.04 3.22 3.49 1zdvA1 ASP 48 H 0.10 0.05 0.15 -0.55 8.40 8.16 1zdvA1 ASP 48 HA 0.05 0.21 0.76 -0.75 4.63 4.90 1zdvA1 ASP 48 HB2 0.05 -0.19 -0.11 -0.04 2.71 2.41 1zdvA1 ASP 48 HB3 0.06 0.04 -0.05 -0.04 2.70 2.71 1zdvA1 VAL 49 H 0.17 0.64 0.35 -0.55 8.24 8.85 1zdvA1 VAL 49 HA 0.27 0.11 0.79 -0.75 4.13 4.54 1zdvA1 VAL 49 HB 0.25 -0.00 0.03 -0.04 2.12 2.35 1zdvA1 VAL 49 HG13 0.28 0.01 -0.14 -0.04 0.97 1.08 1zdvA1 VAL 49 HG23 0.02 0.04 -0.24 -0.04 0.95 0.73 1zdvA1 THR 50 H 0.15 0.24 0.19 -0.55 8.28 8.30 1zdvA1 THR 50 HA 0.16 0.01 0.82 -0.75 4.39 4.63 1zdvA1 THR 50 HB -0.01 0.00 0.12 -0.04 4.32 4.39 1zdvA1 THR 50 HG23 -0.06 0.02 -0.01 -0.04 1.22 1.13 1zdvA1 PHE 51 H -0.18 0.23 0.20 -0.55 8.34 8.05 1zdvA1 PHE 51 HA 0.01 0.22 0.79 -0.75 4.62 4.89 1zdvA1 PHE 51 HB2 -0.04 0.03 -0.45 -0.04 3.15 2.65 1zdvA1 PHE 51 HB3 0.04 -0.01 -0.35 -0.04 3.06 2.70 1zdvA1 PHE 51 HD2 -0.05 -0.01 -0.35 -0.04 7.28 6.83 1zdvA1 PHE 51 HE2 -0.28 0.07 -0.25 -0.04 7.38 6.87 1zdvA1 PHE 51 HZ -0.50 0.11 -0.09 -0.04 7.32 6.81 1zdvA1 ASN 52 H 0.06 0.67 0.26 -0.55 8.53 8.98 1zdvA1 ASN 52 HA -0.15 0.12 0.79 -0.75 4.76 4.76 1zdvA1 ASN 52 HB2 -0.03 0.08 -0.12 -0.04 2.88 2.77 1zdvA1 ASN 52 HB3 -0.07 0.03 0.03 -0.04 2.79 2.74 1zdvA1 ASN 52 HD21 0.00 0.08 -0.24 -0.04 7.03 6.83 1zdvA1 ASN 52 HD22 -0.04 -0.02 -0.27 -0.04 7.74 7.38 1zdvA1 THR 53 H -0.05 0.14 0.12 -0.55 8.28 7.94 1zdvA1 THR 53 HA -0.01 -0.05 0.13 -0.75 4.39 3.70 1zdvA1 THR 53 HB -0.02 0.09 -0.02 -0.04 4.32 4.33 1zdvA1 THR 53 HG23 -0.03 0.00 0.03 -0.04 1.22 1.18 1zdvA1 GLY 54 H 0.01 0.43 0.05 -0.55 8.43 8.37 1zdvA1 GLY 54 HA2 0.00 0.10 0.63 -0.51 4.01 4.24 1zdvA1 GLY 54 HA3 0.01 -0.03 0.36 -0.51 4.01 3.84 1zdvA1 ASP 55 H 0.02 0.20 -0.02 -0.55 8.40 8.05 1zdvA1 ASP 55 HA 0.01 0.06 0.58 -0.75 4.63 4.53 1zdvA1 ASP 55 HB2 0.01 0.17 -0.01 -0.04 2.71 2.83 1zdvA1 ASP 55 HB3 0.01 -0.08 0.02 -0.04 2.70 2.61 1zdvA1 SER 56 H 0.01 0.36 0.21 -0.55 8.46 8.50 1zdvA1 SER 56 HA 0.02 0.11 0.25 -0.75 4.49 4.11 1zdvA1 SER 56 HB2 0.03 0.08 -0.32 -0.04 3.95 3.69 1zdvA1 SER 56 HB3 0.03 -0.10 0.20 -0.04 3.93 4.02 1zdvA1 GLU 57 H 0.03 0.20 0.15 -0.55 8.60 8.44 1zdvA1 GLU 57 HA 0.02 0.14 0.40 -0.75 4.29 4.10 1zdvA1 GLU 57 HB2 0.04 0.03 0.14 -0.04 2.09 2.26 1zdvA1 GLU 57 HB3 0.03 -0.06 0.16 -0.04 1.99 2.08 1zdvA1 GLU 57 HG2 0.01 0.01 -0.23 -0.04 2.34 2.09 1zdvA1 GLU 57 HG3 0.02 0.08 0.04 -0.04 2.34 2.43 1zdvA1 GLN 58 H -0.00 0.07 -0.14 -0.55 8.47 7.85 1zdvA1 GLN 58 HA -0.01 0.24 0.52 -0.75 4.36 4.35 1zdvA1 GLN 58 HB2 -0.02 0.03 0.01 -0.04 2.15 2.13 1zdvA1 GLN 58 HB3 -0.01 -0.10 0.04 -0.04 2.02 1.91 1zdvA1 GLN 58 HG2 -0.03 0.07 -0.10 -0.04 2.40 2.31 1zdvA1 GLN 58 HG3 -0.06 -0.05 -0.03 -0.04 2.39 2.22 1zdvA1 GLN 58 HE21 -0.27 -0.07 0.10 -0.04 6.97 6.69 1zdvA1 GLN 58 HE22 -0.20 0.07 0.10 -0.04 7.69 7.62 1zdvA1 GLY 59 H 0.01 0.45 -0.74 -0.55 8.43 7.60 1zdvA1 GLY 59 HA2 0.01 0.02 0.33 -0.51 4.01 3.85 1zdvA1 GLY 59 HA3 0.00 0.13 0.48 -0.51 4.01 4.11 1zdvA1 ILE 60 H 0.02 0.61 -0.78 -0.55 8.25 7.55 1zdvA1 ILE 60 HA 0.03 0.17 -0.05 -0.75 4.18 3.58 1zdvA1 ILE 60 HB 0.24 0.00 -0.40 -0.04 1.89 1.69 1zdvA1 ILE 60 HG12 0.04 0.19 0.01 -0.04 1.49 1.69 1zdvA1 ILE 60 HG13 0.06 -0.11 -0.11 -0.04 1.21 1.00 1zdvA1 ILE 60 HG23 -0.03 -0.03 -0.21 -0.04 0.93 0.61 1zdvA1 ILE 60 HD13 0.22 0.00 -0.22 -0.04 0.88 0.84 1zdvA1 VAL 61 H 0.07 0.68 0.25 -0.55 8.24 8.69 1zdvA1 VAL 61 HA 0.07 0.15 0.73 -0.75 4.13 4.33 1zdvA1 VAL 61 HB 0.05 0.07 0.02 -0.04 2.12 2.22 1zdvA1 VAL 61 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.78 1zdvA1 VAL 61 HG23 0.04 0.02 -0.05 -0.04 0.95 0.91 1zdvA1 PRO 62 HA 0.24 0.13 0.73 -0.51 4.44 5.03 1zdvA1 PRO 62 HB2 0.17 0.12 -0.15 -0.04 2.28 2.37 1zdvA1 PRO 62 HB3 0.14 -0.02 -0.05 -0.04 2.02 2.05 1zdvA1 PRO 62 HG2 0.09 0.03 -0.03 -0.04 2.03 2.07 1zdvA1 PRO 62 HG3 0.08 0.02 -0.05 -0.04 2.03 2.04 1zdvA1 PRO 62 HD2 0.07 0.07 0.17 -0.04 3.68 3.95 1zdvA1 PRO 62 HD3 0.07 0.12 -0.00 -0.04 3.65 3.79 1zdvA1 CYS 63 H 0.17 0.74 0.35 -0.55 8.50 9.21 1zdvA1 CYS 63 HA 0.10 0.07 0.72 -0.75 4.58 4.72 1zdvA1 CYS 63 HB2 0.04 0.00 0.05 -0.04 2.97 3.03 1zdvA1 CYS 63 HB3 0.06 -0.03 0.20 -0.04 2.97 3.16 1zdvA1 LEU 64 H 0.13 0.36 0.18 -0.55 8.37 8.49 1zdvA1 LEU 64 HA 0.30 0.07 0.63 -0.75 4.35 4.60 1zdvA1 LEU 64 HB2 0.06 0.11 -0.01 -0.04 1.64 1.76 1zdvA1 LEU 64 HB3 0.02 -0.04 0.01 -0.04 1.64 1.59 1zdvA1 LEU 64 HG 0.11 -0.02 -0.54 -0.04 1.64 1.16 1zdvA1 LEU 64 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.82 1zdvA1 LEU 64 HD23 0.11 0.04 -0.05 -0.04 0.89 0.95 1zdvA1 THR 65 H 0.09 0.07 0.18 -0.55 8.28 8.07 1zdvA1 THR 65 HA 0.07 0.41 1.01 -0.75 4.39 5.12 1zdvA1 THR 65 HB 0.10 0.01 0.16 -0.04 4.32 4.55 1zdvA1 THR 65 HG23 0.27 0.03 -0.43 -0.04 1.22 1.05 1zdvA1 ARG 66 H 0.02 0.32 0.20 -0.55 8.46 8.44 1zdvA1 ARG 66 HA -0.02 0.03 0.53 -0.75 4.34 4.12 1zdvA1 ARG 66 HB2 0.01 -0.02 0.11 -0.04 1.90 1.96 1zdvA1 ARG 66 HB3 0.01 0.12 0.17 -0.04 1.80 2.06 1zdvA1 ARG 66 HG2 0.01 -0.04 -0.09 -0.04 1.67 1.52 1zdvA1 ARG 66 HG3 0.02 -0.08 -0.08 -0.04 1.67 1.48 1zdvA1 ARG 66 HD2 0.02 -0.12 -0.18 -0.04 3.22 2.91 1zdvA1 ARG 66 HD3 0.02 0.15 -0.10 -0.04 3.22 3.25 1zdvA1 ALA 67 H -0.03 0.30 -0.09 -0.55 8.40 8.03 1zdvA1 ALA 67 HA -0.19 -0.01 0.68 -0.75 4.34 4.07 1zdvA1 ALA 67 HB3 -0.12 0.06 0.14 -0.04 1.41 1.45 1zdvA1 GLN 68 H -0.24 0.04 0.01 -0.55 8.47 7.72 1zdvA1 GLN 68 HA -0.54 0.10 0.28 -0.75 4.36 3.44 1zdvA1 GLN 68 HB2 -0.62 -0.11 0.21 -0.04 2.15 1.59 1zdvA1 GLN 68 HB3 -0.52 0.04 0.07 -0.04 2.02 1.57 1zdvA1 GLN 68 HG2 -2.83 0.05 0.04 -0.04 2.40 -0.38 1zdvA1 GLN 68 HG3 -0.93 0.01 0.04 -0.04 2.39 1.47 1zdvA1 GLN 68 HE21 -0.66 -0.06 -0.02 -0.04 6.97 6.19 1zdvA1 GLN 68 HE22 -0.50 0.16 -0.26 -0.04 7.69 7.06 1zdvA1 LEU 69 H -0.16 0.73 -0.04 -0.55 8.37 8.36 1zdvA1 LEU 69 HA -0.11 0.00 0.36 -0.75 4.35 3.85 1zdvA1 LEU 69 HB2 -0.05 0.09 0.01 -0.04 1.64 1.64 1zdvA1 LEU 69 HB3 -0.04 -0.04 -0.02 -0.04 1.64 1.50 1zdvA1 LEU 69 HG -0.04 -0.03 -0.15 -0.04 1.64 1.38 1zdvA1 LEU 69 HD13 -0.02 0.02 -0.24 -0.04 0.93 0.66 1zdvA1 LEU 69 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 1zdvA1 ALA 70 H -0.13 0.41 -0.38 -0.55 8.40 7.76 1zdvA1 ALA 70 HA 0.01 0.06 0.61 -0.75 4.34 4.27 1zdvA1 ALA 70 HB3 0.07 0.05 0.12 -0.04 1.41 1.61 1zdvA1 SER 71 H -0.22 0.34 -0.28 -0.55 8.46 7.75 1zdvA1 SER 71 HA 0.17 0.07 0.59 -0.75 4.49 4.55 1zdvA1 SER 71 HB2 -0.40 -0.03 0.09 -0.04 3.95 3.57 1zdvA1 SER 71 HB3 -0.26 0.07 0.14 -0.04 3.93 3.84 1zdvA1 MET 72 H -0.13 0.25 -0.11 -0.55 8.47 7.93 1zdvA1 MET 72 HA -0.11 0.08 0.42 -0.75 4.52 4.16 1zdvA1 MET 72 HB2 -0.08 0.08 0.06 -0.04 2.15 2.18 1zdvA1 MET 72 HB3 -0.09 -0.03 -0.03 -0.04 2.03 1.84 1zdvA1 MET 72 HG2 -0.16 -0.04 -0.07 -0.04 2.63 2.31 1zdvA1 MET 72 HG3 -0.17 0.17 0.06 -0.04 2.56 2.58 1zdvA1 MET 72 HE3 -0.17 -0.02 -0.13 -0.04 2.10 1.73 1zdvA1 GLY 73 H -0.03 0.30 -0.08 -0.55 8.43 8.07 1zdvA1 GLY 73 HA2 0.02 0.16 0.01 -0.51 4.01 3.69 1zdvA1 GLY 73 HA3 -0.00 0.10 0.66 -0.51 4.01 4.26 1zdvA1 LEU 74 H -0.01 0.38 0.17 -0.55 8.37 8.37 1zdvA1 LEU 74 HA 0.04 0.25 0.83 -0.75 4.35 4.73 1zdvA1 LEU 74 HB2 -0.01 0.00 0.02 -0.04 1.64 1.61 1zdvA1 LEU 74 HB3 -0.01 -0.11 -0.15 -0.04 1.64 1.33 1zdvA1 LEU 74 HG -0.02 -0.03 -0.08 -0.04 1.64 1.47 1zdvA1 LEU 74 HD13 -0.00 -0.05 -0.37 -0.04 0.93 0.47 1zdvA1 LEU 74 HD23 0.04 0.00 -0.06 -0.04 0.89 0.82 1zdvA1 ASN 75 H 0.09 0.66 -0.43 -0.55 8.53 8.31 1zdvA1 ASN 75 HA 0.05 0.14 0.21 -0.75 4.76 4.40 1zdvA1 ASN 75 HB2 0.06 0.05 -0.66 -0.04 2.88 2.29 1zdvA1 ASN 75 HB3 0.12 -0.02 -0.01 -0.04 2.79 2.84 1zdvA1 ASN 75 HD21 0.01 0.14 -0.13 -0.04 7.03 7.01 1zdvA1 ASN 75 HD22 0.01 0.00 -0.08 -0.04 7.74 7.63 1zdvA1 THR 76 H 0.04 0.60 0.16 -0.55 8.28 8.54 1zdvA1 THR 76 HA 0.03 0.01 0.31 -0.75 4.39 3.99 1zdvA1 THR 76 HB 0.02 -0.03 0.01 -0.04 4.32 4.28 1zdvA1 THR 76 HG23 0.01 0.08 0.05 -0.04 1.22 1.33 1zdvA1 ALA 77 H 0.05 0.06 -0.46 -0.55 8.40 7.51 1zdvA1 ALA 77 HA 0.04 0.15 0.56 -0.75 4.34 4.33 1zdvA1 ALA 77 HB3 0.03 0.01 -0.04 -0.04 1.41 1.37 1zdvA1 SER 78 H 0.09 0.19 -0.32 -0.55 8.46 7.87 1zdvA1 SER 78 HA 0.06 0.06 0.54 -0.75 4.49 4.40 1zdvA1 SER 78 HB2 0.27 0.10 0.19 -0.04 3.95 4.47 1zdvA1 SER 78 HB3 0.13 0.05 0.07 -0.04 3.93 4.14 1zdvA1 VAL 79 H 0.15 0.22 -0.22 -0.55 8.24 7.84 1zdvA1 VAL 79 HA 0.21 0.11 0.50 -0.75 4.13 4.20 1zdvA1 VAL 79 HB -0.07 0.22 -0.08 -0.04 2.12 2.15 1zdvA1 VAL 79 HG13 -0.28 0.01 -0.07 -0.04 0.97 0.59 1zdvA1 VAL 79 HG23 -0.01 -0.09 0.06 -0.04 0.95 0.87 1zdvA1 ALA 80 H 0.10 0.23 0.18 -0.55 8.40 8.37 1zdvA1 ALA 80 HA 0.04 0.12 0.33 -0.75 4.34 4.09 1zdvA1 ALA 80 HB3 0.05 0.02 0.17 -0.04 1.41 1.61 1zdvA1 GLY 81 H 0.03 0.58 0.00 -0.55 8.43 8.50 1zdvA1 GLY 81 HA2 0.01 0.10 0.54 -0.51 4.01 4.15 1zdvA1 GLY 81 HA3 0.01 0.06 0.12 -0.51 4.01 3.69 1zdvA1 MET 82 H 0.01 0.23 0.07 -0.55 8.47 8.23 1zdvA1 MET 82 HA 0.01 0.03 0.36 -0.75 4.52 4.17 1zdvA1 MET 82 HB2 -0.01 -0.04 0.14 -0.04 2.15 2.19 1zdvA1 MET 82 HB3 0.01 0.29 0.22 -0.04 2.03 2.51 1zdvA1 MET 82 HG2 0.01 0.06 -0.08 -0.04 2.63 2.58 1zdvA1 MET 82 HG3 0.01 -0.05 0.10 -0.04 2.56 2.57 1zdvA1 MET 82 HE3 -0.03 -0.01 -0.06 -0.04 2.10 1.97 1zdvA1 ASN 83 H 0.02 0.19 -0.13 -0.55 8.53 8.06 1zdvA1 ASN 83 HA 0.02 0.11 0.41 -0.75 4.76 4.55 1zdvA1 ASN 83 HB2 0.02 -0.02 0.08 -0.04 2.88 2.92 1zdvA1 ASN 83 HB3 0.03 0.05 0.04 -0.04 2.79 2.87 1zdvA1 ASN 83 HD21 0.04 0.30 0.06 -0.04 7.03 7.38 1zdvA1 ASN 83 HD22 0.03 -0.09 -0.03 -0.04 7.74 7.61 1zdvA1 LEU 84 H 0.02 0.39 -0.60 -0.55 8.37 7.63 1zdvA1 LEU 84 HA 0.01 0.12 0.73 -0.75 4.35 4.45 1zdvA1 LEU 84 HB2 0.01 0.12 0.03 -0.04 1.64 1.76 1zdvA1 LEU 84 HB3 0.01 -0.07 0.11 -0.04 1.64 1.66 1zdvA1 LEU 84 HG 0.02 -0.12 -0.27 -0.04 1.64 1.22 1zdvA1 LEU 84 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1zdvA1 LEU 84 HD23 0.01 0.02 -0.13 -0.04 0.89 0.76 1zdvA1 LEU 85 H 0.01 0.34 -0.10 -0.55 8.37 8.07 1zdvA1 LEU 85 HA 0.01 0.07 0.70 -0.75 4.35 4.38 1zdvA1 LEU 85 HB2 0.02 0.22 0.17 -0.04 1.64 2.00 1zdvA1 LEU 85 HB3 0.02 -0.12 0.16 -0.04 1.64 1.66 1zdvA1 LEU 85 HG 0.01 -0.08 -0.00 -0.04 1.64 1.52 1zdvA1 LEU 85 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1zdvA1 LEU 85 HD23 0.01 0.03 -0.17 -0.04 0.89 0.71 1zdvA1 ALA 86 H 0.02 0.06 0.09 -0.55 8.40 8.02 1zdvA1 ALA 86 HA 0.02 0.20 0.73 -0.75 4.34 4.54 1zdvA1 ALA 86 HB3 0.02 0.01 -0.05 -0.04 1.41 1.35 1zdvA1 ASP 87 H 0.03 0.20 0.08 -0.55 8.40 8.16 1zdvA1 ASP 87 HA 0.03 0.13 0.34 -0.75 4.63 4.38 1zdvA1 ASP 87 HB2 0.03 0.13 0.14 -0.04 2.71 2.97 1zdvA1 ASP 87 HB3 0.04 0.01 0.04 -0.04 2.70 2.74 1zdvA1 ASP 88 H 0.04 0.18 -0.34 -0.55 8.40 7.73 1zdvA1 ASP 88 HA 0.09 0.02 0.64 -0.75 4.63 4.63 1zdvA1 ASP 88 HB2 0.09 0.00 -0.02 -0.04 2.71 2.75 1zdvA1 ASP 88 HB3 0.07 0.05 0.15 -0.04 2.70 2.93 1zdvA1 ALA 89 H 0.05 0.28 -0.16 -0.55 8.40 8.02 1zdvA1 ALA 89 HA 0.03 0.15 0.21 -0.75 4.34 3.98 1zdvA1 ALA 89 HB3 0.02 0.07 0.08 -0.04 1.41 1.54 1zdvA1 CYS 90 H 0.03 0.13 0.03 -0.55 8.50 8.14 1zdvA1 CYS 90 HA 0.08 0.04 0.40 -0.75 4.58 4.34 1zdvA1 CYS 90 HB2 0.03 -0.02 0.09 -0.04 2.97 3.02 1zdvA1 CYS 90 HB3 0.02 0.02 0.12 -0.04 2.97 3.08 1zdvA1 VAL 91 H 0.05 0.67 0.47 -0.55 8.24 8.89 1zdvA1 VAL 91 HA 0.02 0.17 0.90 -0.75 4.13 4.46 1zdvA1 VAL 91 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 1zdvA1 VAL 91 HG13 -0.00 0.01 0.05 -0.04 0.97 0.99 1zdvA1 VAL 91 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94 1zdvA1 PRO 92 HA 0.01 0.13 0.44 -0.51 4.44 4.51 1zdvA1 PRO 92 HB2 -0.01 -0.13 -0.03 -0.04 2.28 2.07 1zdvA1 PRO 92 HB3 0.00 0.11 0.08 -0.04 2.02 2.17 1zdvA1 PRO 92 HG2 -0.02 -0.16 0.00 -0.04 2.03 1.82 1zdvA1 PRO 92 HG3 -0.01 0.13 0.01 -0.04 2.03 2.12 1zdvA1 PRO 92 HD2 -0.00 0.11 0.21 -0.04 3.68 3.95 1zdvA1 PRO 92 HD3 0.01 0.20 0.12 -0.04 3.65 3.94 1zdvA1 LEU 93 H -0.00 0.06 0.16 -0.55 8.37 8.04 1zdvA1 LEU 93 HA -0.05 0.22 0.89 -0.75 4.35 4.65 1zdvA1 LEU 93 HB2 0.00 0.07 -0.10 -0.04 1.64 1.58 1zdvA1 LEU 93 HB3 0.00 -0.04 -0.02 -0.04 1.64 1.54 1zdvA1 LEU 93 HG -0.01 -0.02 -0.24 -0.04 1.64 1.32 1zdvA1 LEU 93 HD13 -0.04 0.00 0.02 -0.04 0.93 0.86 1zdvA1 LEU 93 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 1zdvA1 THR 94 H -0.01 0.03 0.11 -0.55 8.28 7.86 1zdvA1 THR 94 HA -0.03 0.40 0.35 -0.75 4.39 4.35 1zdvA1 THR 94 HB 0.01 -0.11 0.19 -0.04 4.32 4.36 1zdvA1 THR 94 HG23 0.00 -0.00 0.07 -0.04 1.22 1.25 1zdvA1 THR 95 H -0.05 -0.03 -1.00 -0.55 8.28 6.65 1zdvA1 THR 95 HA -0.03 0.20 0.71 -0.75 4.39 4.52 1zdvA1 THR 95 HB -0.02 -0.08 -0.05 -0.04 4.32 4.13 1zdvA1 THR 95 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.12 1zdvA1 MET 96 H -0.05 0.01 -0.16 -0.55 8.47 7.71 1zdvA1 MET 96 HA -0.05 0.05 0.33 -0.75 4.52 4.10 1zdvA1 MET 96 HB2 -0.05 0.08 0.02 -0.04 2.15 2.16 1zdvA1 MET 96 HB3 -0.10 0.04 -0.03 -0.04 2.03 1.89 1zdvA1 MET 96 HG2 -0.03 0.01 -0.00 -0.04 2.63 2.56 1zdvA1 MET 96 HG3 -0.04 -0.08 -0.02 -0.04 2.56 2.38 1zdvA1 MET 96 HE3 -0.01 0.00 -0.17 -0.04 2.10 1.89 1zdvA1 VAL 97 H -0.18 0.08 -0.16 -0.55 8.24 7.43 1zdvA1 VAL 97 HA -0.79 0.10 0.67 -0.75 4.13 3.36 1zdvA1 VAL 97 HB -0.95 0.00 0.04 -0.04 2.12 1.17 1zdvA1 VAL 97 HG13 -0.19 0.04 0.04 -0.04 0.97 0.82 1zdvA1 VAL 97 HG23 -0.49 -0.03 -0.10 -0.04 0.95 0.29 1zdvA1 GLN 98 H -0.65 0.14 0.09 -0.55 8.47 7.50 1zdvA1 GLN 98 HA -0.03 0.17 0.67 -0.75 4.36 4.41 1zdvA1 GLN 98 HB2 0.10 0.07 0.04 -0.04 2.15 2.31 1zdvA1 GLN 98 HB3 0.34 -0.02 0.09 -0.04 2.02 2.40 1zdvA1 GLN 98 HG2 0.08 -0.02 -0.12 -0.04 2.40 2.29 1zdvA1 GLN 98 HG3 0.10 0.02 -0.03 -0.04 2.39 2.44 1zdvA1 GLN 98 HE21 0.30 -0.00 -0.32 -0.04 6.97 6.90 1zdvA1 GLN 98 HE22 0.19 -0.05 -0.10 -0.04 7.69 7.69 1zdvA1 ASP 99 H 0.01 0.23 0.09 -0.55 8.40 8.18 1zdvA1 ASP 99 HA 0.02 0.04 0.27 -0.75 4.63 4.20 1zdvA1 ASP 99 HB2 0.06 -0.02 -0.09 -0.04 2.71 2.61 1zdvA1 ASP 99 HB3 0.10 0.13 -0.14 -0.04 2.70 2.74 1zdvA1 ALA 100 H -0.04 0.07 -0.98 -0.55 8.40 6.91 1zdvA1 ALA 100 HA 0.01 0.10 0.63 -0.75 4.34 4.32 1zdvA1 ALA 100 HB3 -0.04 0.05 0.06 -0.04 1.41 1.44 1zdvA1 THR 101 H 0.01 0.54 0.32 -0.55 8.28 8.60 1zdvA1 THR 101 HA 0.01 0.10 0.71 -0.75 4.39 4.45 1zdvA1 THR 101 HB 0.03 -0.03 0.05 -0.04 4.32 4.33 1zdvA1 THR 101 HG23 0.01 0.06 -0.39 -0.04 1.22 0.86 1zdvA1 ALA 102 H 0.05 0.27 0.21 -0.55 8.40 8.38 1zdvA1 ALA 102 HA 0.07 0.23 0.81 -0.75 4.34 4.68 1zdvA1 ALA 102 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 1zdvA1 HIS 103 H 0.14 0.78 0.36 -0.55 8.41 9.15 1zdvA1 HIS 103 HA 0.01 0.06 0.76 -0.75 4.63 4.70 1zdvA1 HIS 103 HB2 0.01 0.02 -0.06 -0.04 3.26 3.19 1zdvA1 HIS 103 HB3 0.01 0.09 0.01 -0.04 3.20 3.27 1zdvA1 HIS 103 HD2 0.01 -0.01 -0.02 -0.04 6.97 6.90 1zdvA1 HIS 103 HE1 -0.00 -0.09 -0.16 -0.04 7.75 7.46 1zdvA1 LEU 104 H -0.34 0.20 0.14 -0.55 8.37 7.82 1zdvA1 LEU 104 HA -0.02 0.18 0.81 -0.75 4.35 4.56 1zdvA1 LEU 104 HB2 -0.31 0.04 -0.11 -0.04 1.64 1.22 1zdvA1 LEU 104 HB3 -0.23 -0.01 0.08 -0.04 1.64 1.45 1zdvA1 LEU 104 HG -0.19 -0.09 -0.20 -0.04 1.64 1.12 1zdvA1 LEU 104 HD13 -0.05 0.00 -0.48 -0.04 0.93 0.36 1zdvA1 LEU 104 HD23 -0.65 0.02 -0.15 -0.04 0.89 0.07 1zdvA1 ASP 105 H 0.08 0.82 0.24 -0.55 8.40 8.98 1zdvA1 ASP 105 HA 0.04 0.12 0.84 -0.75 4.63 4.88 1zdvA1 ASP 105 HB2 0.19 0.08 0.09 -0.04 2.71 3.03 1zdvA1 ASP 105 HB3 0.08 0.01 0.24 -0.04 2.70 2.98 1zdvA1 VAL 106 H -0.05 0.35 -0.02 -0.55 8.24 7.97 1zdvA1 VAL 106 HA 0.05 0.12 0.60 -0.75 4.13 4.15 1zdvA1 VAL 106 HB -0.06 0.00 0.01 -0.04 2.12 2.03 1zdvA1 VAL 106 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 1zdvA1 VAL 106 HG23 -0.00 0.03 0.01 -0.04 0.95 0.95 1zdvA1 GLY 107 H 0.02 -0.07 -0.29 -0.55 8.43 7.55 1zdvA1 GLY 107 HA2 0.02 0.19 0.64 -0.51 4.01 4.36 1zdvA1 GLY 107 HA3 0.02 0.02 0.28 -0.51 4.01 3.82 1zdvA1 GLN 108 H 0.03 -0.04 -0.17 -0.55 8.47 7.74 1zdvA1 GLN 108 HA 0.01 0.18 0.37 -0.75 4.36 4.17 1zdvA1 GLN 108 HB2 0.01 -0.06 -0.02 -0.04 2.15 2.04 1zdvA1 GLN 108 HB3 -0.01 0.06 0.03 -0.04 2.02 2.06 1zdvA1 GLN 108 HG2 0.01 -0.10 -0.17 -0.04 2.40 2.10 1zdvA1 GLN 108 HG3 -0.01 -0.00 -0.04 -0.04 2.39 2.30 1zdvA1 GLN 108 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 1zdvA1 GLN 108 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.62 1zdvA1 GLN 109 H 0.05 0.04 -0.42 -0.55 8.47 7.60 1zdvA1 GLN 109 HA 0.12 -0.01 0.31 -0.75 4.36 4.03 1zdvA1 GLN 109 HB2 0.03 0.09 -0.06 -0.04 2.15 2.17 1zdvA1 GLN 109 HB3 0.01 -0.01 0.22 -0.04 2.02 2.20 1zdvA1 GLN 109 HG2 0.16 -0.05 0.02 -0.04 2.40 2.49 1zdvA1 GLN 109 HG3 0.07 0.07 -0.08 -0.04 2.39 2.41 1zdvA1 GLN 109 HE21 0.21 -0.04 0.01 -0.04 6.97 7.10 1zdvA1 GLN 109 HE22 0.10 -0.04 0.05 -0.04 7.69 7.77 1zdvA1 ARG 110 H 0.08 0.43 0.11 -0.55 8.46 8.52 1zdvA1 ARG 110 HA 0.03 0.21 0.76 -0.75 4.34 4.59 1zdvA1 ARG 110 HB2 0.00 0.18 -0.29 -0.04 1.90 1.75 1zdvA1 ARG 110 HB3 0.02 -0.15 -0.08 -0.04 1.80 1.54 1zdvA1 ARG 110 HG2 0.08 -0.02 -0.33 -0.04 1.67 1.36 1zdvA1 ARG 110 HG3 0.13 0.13 -0.01 -0.04 1.67 1.87 1zdvA1 ARG 110 HD2 -0.56 -0.01 -0.15 -0.04 3.22 2.47 1zdvA1 ARG 110 HD3 -0.27 0.03 -0.10 -0.04 3.22 2.85 1zdvA1 LEU 111 H 0.07 0.55 0.23 -0.55 8.37 8.68 1zdvA1 LEU 111 HA 0.11 0.12 0.93 -0.75 4.35 4.76 1zdvA1 LEU 111 HB2 0.05 -0.00 -0.02 -0.04 1.64 1.62 1zdvA1 LEU 111 HB3 0.05 -0.08 0.20 -0.04 1.64 1.77 1zdvA1 LEU 111 HG 0.08 0.05 -0.20 -0.04 1.64 1.53 1zdvA1 LEU 111 HD13 0.08 0.00 -0.12 -0.04 0.93 0.85 1zdvA1 LEU 111 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 1zdvA1 ASN 112 H 0.17 0.69 0.33 -0.55 8.53 9.18 1zdvA1 ASN 112 HA 0.12 0.11 0.75 -0.75 4.76 4.98 1zdvA1 ASN 112 HB2 0.17 -0.02 0.03 -0.04 2.88 3.02 1zdvA1 ASN 112 HB3 -0.02 -0.06 -0.01 -0.04 2.79 2.66 1zdvA1 ASN 112 HD21 -0.03 -0.04 -0.09 -0.04 7.03 6.82 1zdvA1 ASN 112 HD22 -0.09 0.02 -0.08 -0.04 7.74 7.56 1zdvA1 LEU 113 H 0.08 0.66 0.32 -0.55 8.37 8.88 1zdvA1 LEU 113 HA 0.05 0.20 0.95 -0.75 4.35 4.79 1zdvA1 LEU 113 HB2 0.02 0.01 0.16 -0.04 1.64 1.79 1zdvA1 LEU 113 HB3 0.02 0.05 0.12 -0.04 1.64 1.79 1zdvA1 LEU 113 HG 0.05 0.04 -0.21 -0.04 1.64 1.48 1zdvA1 LEU 113 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 1zdvA1 LEU 113 HD23 0.05 0.01 -0.03 -0.04 0.89 0.88 1zdvA1 THR 114 H 0.02 0.61 0.34 -0.55 8.28 8.70 1zdvA1 THR 114 HA 0.02 -0.01 0.85 -0.75 4.39 4.50 1zdvA1 THR 114 HB 0.02 -0.05 0.05 -0.04 4.32 4.30 1zdvA1 THR 114 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 1zdvA1 ILE 115 H 0.03 0.22 0.11 -0.55 8.25 8.07 1zdvA1 ILE 115 HA 0.04 0.13 0.55 -0.75 4.18 4.15 1zdvA1 ILE 115 HB 0.03 -0.02 -0.05 -0.04 1.89 1.81 1zdvA1 ILE 115 HG12 0.00 0.07 0.11 -0.04 1.49 1.64 1zdvA1 ILE 115 HG13 0.01 -0.15 -0.55 -0.04 1.21 0.49 1zdvA1 ILE 115 HG23 0.08 0.04 -0.14 -0.04 0.93 0.88 1zdvA1 ILE 115 HD13 -0.00 0.00 -0.08 -0.04 0.88 0.76 1zdvA1 PRO 116 HA 0.05 0.10 0.58 -0.51 4.44 4.67 1zdvA1 PRO 116 HB2 0.08 -0.10 -0.04 -0.04 2.28 2.17 1zdvA1 PRO 116 HB3 0.07 0.07 0.05 -0.04 2.02 2.17 1zdvA1 PRO 116 HG2 0.37 -0.00 0.02 -0.04 2.03 2.38 1zdvA1 PRO 116 HG3 0.15 0.08 -0.03 -0.04 2.03 2.18 1zdvA1 PRO 116 HD2 0.16 0.11 0.11 -0.04 3.68 4.01 1zdvA1 PRO 116 HD3 0.08 0.23 -0.26 -0.04 3.65 3.65 1zdvA1 GLN 117 H 0.02 0.18 0.16 -0.55 8.47 8.28 1zdvA1 GLN 117 HA 0.01 0.13 0.26 -0.75 4.36 4.01 1zdvA1 GLN 117 HB2 -0.01 -0.05 0.13 -0.04 2.15 2.18 1zdvA1 GLN 117 HB3 -0.02 0.06 0.04 -0.04 2.02 2.05 1zdvA1 GLN 117 HG2 0.01 -0.01 0.12 -0.04 2.40 2.48 1zdvA1 GLN 117 HG3 -0.00 0.01 0.07 -0.04 2.39 2.42 1zdvA1 GLN 117 HE21 0.01 0.00 0.00 -0.04 6.97 6.95 1zdvA1 GLN 117 HE22 0.00 0.04 0.02 -0.04 7.69 7.71 1zdvA1 ALA 118 H -0.05 0.02 -0.43 -0.55 8.40 7.39 1zdvA1 ALA 118 HA -0.24 0.06 0.40 -0.75 4.34 3.81 1zdvA1 ALA 118 HB3 -0.44 0.01 0.03 -0.04 1.41 0.97 1zdvA1 PHE 119 H 0.09 0.55 -0.41 -0.55 8.34 8.02 1zdvA1 PHE 119 HA 0.00 0.13 0.67 -0.75 4.62 4.67 1zdvA1 PHE 119 HB2 0.00 0.01 0.15 -0.04 3.15 3.27 1zdvA1 PHE 119 HB3 0.00 -0.01 0.11 -0.04 3.06 3.13 1zdvA1 PHE 119 HD2 0.00 0.03 -0.14 -0.04 7.28 7.13 1zdvA1 PHE 119 HE2 0.00 0.08 -0.03 -0.04 7.38 7.40 1zdvA1 PHE 119 HZ 0.00 0.02 0.02 -0.04 7.32 7.33 1zdvA1 MET 120 H 0.04 0.47 -0.01 -0.55 8.47 8.42 1zdvA1 MET 120 HA 0.06 0.12 1.15 -0.75 4.52 5.10 1zdvA1 MET 120 HB2 0.02 -0.06 0.13 -0.04 2.15 2.21 1zdvA1 MET 120 HB3 0.02 0.10 0.08 -0.04 2.03 2.18 1zdvA1 MET 120 HG2 0.05 0.08 -0.11 -0.04 2.63 2.61 1zdvA1 MET 120 HG3 0.07 -0.01 -0.68 -0.04 2.56 1.90 1zdvA1 MET 120 HE3 0.01 0.00 -0.12 -0.04 2.10 1.95 1zdvA1 SER 121 H 0.03 0.48 -0.37 -0.55 8.46 8.06 1zdvA1 SER 121 HA 0.01 0.10 0.14 -0.75 4.49 3.98 1zdvA1 SER 121 HB2 0.01 0.23 0.13 -0.04 3.95 4.28 1zdvA1 SER 121 HB3 0.02 -0.06 -0.11 -0.04 3.93 3.74 1zdvA1 ASN 122 H 0.01 0.12 0.09 -0.55 8.53 8.20 1zdvA1 ASN 122 HA 0.07 0.37 0.71 -0.75 4.76 5.16 1zdvA1 ASN 122 HB2 -0.02 -0.08 0.00 -0.04 2.88 2.74 1zdvA1 ASN 122 HB3 -0.00 0.04 0.06 -0.04 2.79 2.84 1zdvA1 ASN 122 HD21 0.05 0.40 -0.00 -0.04 7.03 7.44 1zdvA1 ASN 122 HD22 0.01 0.02 -0.13 -0.04 7.74 7.60 1zdvA1 ARG 123 H 0.02 -0.01 -0.04 -0.55 8.46 7.88 1zdvA1 ARG 123 HA 0.00 0.07 0.49 -0.75 4.34 4.15 1zdvA1 ARG 123 HB2 0.00 0.01 0.03 -0.04 1.90 1.91 1zdvA1 ARG 123 HB3 -0.01 0.03 0.07 -0.04 1.80 1.85 1zdvA1 ARG 123 HG2 0.01 -0.08 0.08 -0.04 1.67 1.64 1zdvA1 ARG 123 HG3 0.01 0.02 0.01 -0.04 1.67 1.67 1zdvA1 ARG 123 HD2 -0.00 0.02 0.01 -0.04 3.22 3.21 1zdvA1 ARG 123 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.20 1zdvA1 ALA 124 H 0.07 0.22 0.16 -0.55 8.40 8.31 1zdvA1 ALA 124 HA 0.05 0.17 0.70 -0.75 4.34 4.51 1zdvA1 ALA 124 HB3 0.11 0.03 -0.08 -0.04 1.41 1.42 1zdvA1 ARG 125 H 0.04 0.04 -0.06 -0.55 8.46 7.92 1zdvA1 ARG 125 HA 0.02 0.00 0.30 -0.75 4.34 3.91 1zdvA1 ARG 125 HB2 0.03 0.16 -0.15 -0.04 1.90 1.90 1zdvA1 ARG 125 HB3 0.02 0.04 0.18 -0.04 1.80 2.00 1zdvA1 ARG 125 HG2 0.02 -0.09 -0.11 -0.04 1.67 1.45 1zdvA1 ARG 125 HG3 0.02 0.05 -0.08 -0.04 1.67 1.62 1zdvA1 ARG 125 HD2 0.02 0.03 0.02 -0.04 3.22 3.25 1zdvA1 ARG 125 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 1zdvA1 GLY 126 H 0.05 0.11 -0.19 -0.55 8.43 7.86 1zdvA1 GLY 126 HA2 0.05 0.04 0.35 -0.51 4.01 3.94 1zdvA1 GLY 126 HA3 0.05 0.08 0.33 -0.51 4.01 3.96 1zdvA1 TYR 127 H 0.08 0.11 -0.09 -0.55 8.29 7.84 1zdvA1 TYR 127 HA -0.02 0.00 0.41 -0.75 4.56 4.19 1zdvA1 TYR 127 HB2 -0.02 -0.07 0.00 -0.04 3.06 2.93 1zdvA1 TYR 127 HB3 -0.02 0.16 0.35 -0.04 2.98 3.43 1zdvA1 TYR 127 HD2 -0.03 0.06 -0.26 -0.04 7.15 6.88 1zdvA1 TYR 127 HE2 -0.06 0.05 -0.25 -0.04 6.85 6.56 1zdvA1 ILE 128 H -0.40 0.20 0.10 -0.55 8.25 7.60 1zdvA1 ILE 128 HA 0.07 0.23 0.73 -0.75 4.18 4.45 1zdvA1 ILE 128 HB -0.02 -0.13 -0.06 -0.04 1.89 1.64 1zdvA1 ILE 128 HG12 0.05 -0.09 -0.65 -0.04 1.49 0.76 1zdvA1 ILE 128 HG13 0.05 -0.01 -0.17 -0.04 1.21 1.04 1zdvA1 ILE 128 HG23 0.07 0.03 -0.22 -0.04 0.93 0.77 1zdvA1 ILE 128 HD13 0.06 0.04 0.02 -0.04 0.88 0.97 1zdvA1 PRO 129 HA -0.18 0.19 0.47 -0.51 4.44 4.42 1zdvA1 PRO 129 HB2 0.01 -0.05 0.02 -0.04 2.28 2.22 1zdvA1 PRO 129 HB3 0.08 0.11 0.07 -0.04 2.02 2.24 1zdvA1 PRO 129 HG2 0.05 -0.07 -0.02 -0.04 2.03 1.94 1zdvA1 PRO 129 HG3 0.07 0.12 0.03 -0.04 2.03 2.21 1zdvA1 PRO 129 HD2 0.05 0.10 0.17 -0.04 3.68 3.96 1zdvA1 PRO 129 HD3 0.13 0.23 0.11 -0.04 3.65 4.08 1zdvA1 PRO 130 HA -0.33 0.09 0.24 -0.51 4.44 3.93 1zdvA1 PRO 130 HB2 0.07 0.03 0.09 -0.04 2.28 2.43 1zdvA1 PRO 130 HB3 -0.33 0.05 0.11 -0.04 2.02 1.80 1zdvA1 PRO 130 HG2 -0.03 0.06 0.02 -0.04 2.03 2.04 1zdvA1 PRO 130 HG3 -0.12 0.08 0.06 -0.04 2.03 2.00 1zdvA1 PRO 130 HD2 -0.07 0.13 0.20 -0.04 3.68 3.89 1zdvA1 PRO 130 HD3 -0.25 0.19 0.20 -0.04 3.65 3.75 1zdvA1 GLU 131 H 0.05 0.09 -0.68 -0.55 8.60 7.51 1zdvA1 GLU 131 HA 0.11 0.16 0.69 -0.75 4.29 4.49 1zdvA1 GLU 131 HB2 0.05 -0.02 0.02 -0.04 2.09 2.10 1zdvA1 GLU 131 HB3 0.05 0.03 -0.06 -0.04 1.99 1.98 1zdvA1 GLU 131 HG2 0.05 0.02 0.07 -0.04 2.34 2.44 1zdvA1 GLU 131 HG3 0.05 0.02 0.13 -0.04 2.34 2.50 1zdvA1 LEU 132 H 0.15 0.40 -0.15 -0.55 8.37 8.22 1zdvA1 LEU 132 HA 0.08 0.21 0.79 -0.75 4.35 4.69 1zdvA1 LEU 132 HB2 0.08 0.07 0.01 -0.04 1.64 1.76 1zdvA1 LEU 132 HB3 0.08 0.01 0.10 -0.04 1.64 1.79 1zdvA1 LEU 132 HG 0.06 -0.09 -0.27 -0.04 1.64 1.29 1zdvA1 LEU 132 HD13 0.05 0.00 -0.00 -0.04 0.93 0.94 1zdvA1 LEU 132 HD23 0.05 0.06 0.01 -0.04 0.89 0.96 1zdvA1 TRP 133 H 0.38 0.06 -0.12 -0.55 7.97 7.74 1zdvA1 TRP 133 HA -0.01 0.16 0.58 -0.75 4.62 4.59 1zdvA1 TRP 133 HB2 -0.02 -0.02 0.04 -0.04 3.23 3.18 1zdvA1 TRP 133 HB3 -0.04 0.04 -0.14 -0.04 3.23 3.05 1zdvA1 TRP 133 HD1 -0.02 0.19 -0.17 -0.04 7.22 7.18 1zdvA1 TRP 133 HE1 -0.01 0.02 0.02 -0.04 10.20 10.19 1zdvA1 TRP 133 HE3 -0.03 -0.02 -0.02 -0.04 7.59 7.48 1zdvA1 TRP 133 HZ2 0.01 0.15 0.08 -0.04 7.44 7.64 1zdvA1 TRP 133 HZ3 -0.01 -0.11 -0.10 -0.04 7.13 6.87 1zdvA1 TRP 133 HH2 0.02 0.21 0.12 -0.04 7.19 7.50 1zdvA1 ASP 134 H 0.09 0.07 -0.32 -0.55 8.40 7.69 1zdvA1 ASP 134 HA 0.03 0.10 0.12 -0.75 4.63 4.12 1zdvA1 ASP 134 HB2 0.04 -0.06 0.06 -0.04 2.71 2.71 1zdvA1 ASP 134 HB3 0.10 0.04 0.02 -0.04 2.70 2.82 1zdvA1 PRO 135 HA -0.38 0.21 0.27 -0.51 4.44 4.03 1zdvA1 PRO 135 HB2 -0.27 -0.04 -0.08 -0.04 2.28 1.85 1zdvA1 PRO 135 HB3 -0.84 0.09 0.06 -0.04 2.02 1.29 1zdvA1 PRO 135 HG2 -0.09 -0.23 -0.06 -0.04 2.03 1.61 1zdvA1 PRO 135 HG3 -0.24 0.18 -0.04 -0.04 2.03 1.89 1zdvA1 PRO 135 HD2 -0.03 0.01 0.16 -0.04 3.68 3.78 1zdvA1 PRO 135 HD3 -1.10 0.23 -0.01 -0.04 3.65 2.72 1zdvA1 GLY 136 H -0.07 0.08 -0.13 -0.55 8.43 7.76 1zdvA1 GLY 136 HA2 -0.04 0.17 0.21 -0.51 4.01 3.84 1zdvA1 GLY 136 HA3 -0.03 0.08 0.40 -0.51 4.01 3.95 1zdvA1 ILE 137 H -0.01 0.28 -0.15 -0.55 8.25 7.81 1zdvA1 ILE 137 HA 0.04 0.00 0.52 -0.75 4.18 3.99 1zdvA1 ILE 137 HB 0.03 0.07 0.13 -0.04 1.89 2.09 1zdvA1 ILE 137 HG12 0.09 -0.12 0.11 -0.04 1.49 1.53 1zdvA1 ILE 137 HG13 0.04 -0.11 0.06 -0.04 1.21 1.16 1zdvA1 ILE 137 HG23 0.05 0.03 -0.03 -0.04 0.93 0.93 1zdvA1 ILE 137 HD13 0.13 0.06 0.09 -0.04 0.88 1.12 1zdvA1 ASN 138 H 0.02 0.29 0.32 -0.55 8.53 8.61 1zdvA1 ASN 138 HA 0.02 0.03 0.29 -0.75 4.76 4.35 1zdvA1 ASN 138 HB2 0.02 -0.05 -0.01 -0.04 2.88 2.80 1zdvA1 ASN 138 HB3 0.02 0.13 0.09 -0.04 2.79 2.98 1zdvA1 ASN 138 HD21 0.01 0.02 0.09 -0.04 7.03 7.12 1zdvA1 ASN 138 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 1zdvA1 ALA 139 H 0.01 0.13 -0.55 -0.55 8.40 7.44 1zdvA1 ALA 139 HA 0.00 0.19 0.40 -0.75 4.34 4.18 1zdvA1 ALA 139 HB3 -0.01 0.01 -0.28 -0.04 1.41 1.09