============================================================================= 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 5.266 -9.308 -0.184 -99.200 -91.000 TYR 14 0.840 0.579 -5.781 -11.555 -99.200 -91.000 TYR 19 0.840 5.105 -2.456 -12.258 -99.200 -91.000 PHE 27 1.000 4.120 -9.633 4.057 -99.200 -91.000 HIS 79 0.900 -4.885 -11.368 -3.361 -99.200 -91.000 PHE 95 1.000 -13.039 6.907 -0.569 -99.200 -91.000 TYR 103 0.840 9.291 13.732 -3.807 -99.200 -91.000 TRP 109 1.040 8.938 3.160 0.822 -99.200 -91.000 TRP6 109 1.020 6.961 1.977 1.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zdvA8 GLY 25 HA2 0.01 0.06 0.34 -0.51 4.01 3.91 1zdvA8 GLY 25 HA3 0.01 -0.11 0.27 -0.51 4.01 3.67 1zdvA8 GLN 26 H 0.02 0.48 0.42 -0.55 8.47 8.84 1zdvA8 GLN 26 HA 0.01 0.16 0.79 -0.75 4.36 4.57 1zdvA8 GLN 26 HB2 0.02 0.05 -0.10 -0.04 2.15 2.09 1zdvA8 GLN 26 HB3 0.02 -0.10 0.01 -0.04 2.02 1.91 1zdvA8 GLN 26 HG2 0.02 -0.04 -0.02 -0.04 2.40 2.32 1zdvA8 GLN 26 HG3 0.01 -0.06 0.08 -0.04 2.39 2.38 1zdvA8 GLN 26 HE21 0.01 -0.06 -0.06 -0.04 6.97 6.82 1zdvA8 GLN 26 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.61 1zdvA8 GLU 27 H 0.01 0.20 0.03 -0.55 8.60 8.30 1zdvA8 GLU 27 HA 0.02 0.16 0.33 -0.75 4.29 4.04 1zdvA8 GLU 27 HB2 0.01 0.16 0.20 -0.04 2.09 2.41 1zdvA8 GLU 27 HB3 0.00 -0.04 0.09 -0.04 1.99 2.00 1zdvA8 GLU 27 HG2 -0.01 0.01 -0.18 -0.04 2.34 2.12 1zdvA8 GLU 27 HG3 -0.01 -0.04 0.08 -0.04 2.34 2.33 1zdvA8 LEU 28 H 0.03 0.10 0.02 -0.55 8.37 7.97 1zdvA8 LEU 28 HA -0.01 0.20 0.54 -0.75 4.35 4.33 1zdvA8 LEU 28 HB2 0.01 0.03 0.12 -0.04 1.64 1.77 1zdvA8 LEU 28 HB3 0.01 0.11 0.03 -0.04 1.64 1.76 1zdvA8 LEU 28 HG 0.02 0.03 -0.01 -0.04 1.64 1.64 1zdvA8 LEU 28 HD13 0.02 -0.00 -0.14 -0.04 0.93 0.77 1zdvA8 LEU 28 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 1zdvA8 PRO 29 HA -0.25 0.09 0.50 -0.51 4.44 4.26 1zdvA8 PRO 29 HB2 -0.31 0.01 0.03 -0.04 2.28 1.96 1zdvA8 PRO 29 HB3 -0.37 0.02 0.07 -0.04 2.02 1.70 1zdvA8 PRO 29 HG2 -0.11 0.08 0.08 -0.04 2.03 2.04 1zdvA8 PRO 29 HG3 -0.10 -0.04 0.04 -0.04 2.03 1.89 1zdvA8 PRO 29 HD2 -0.05 0.19 0.00 -0.04 3.68 3.78 1zdvA8 PRO 29 HD3 -0.04 0.01 0.03 -0.04 3.65 3.61 1zdvA8 PRO 30 HA -0.05 0.12 0.72 -0.51 4.44 4.73 1zdvA8 PRO 30 HB2 0.02 0.12 -0.01 -0.04 2.28 2.37 1zdvA8 PRO 30 HB3 0.03 -0.02 0.10 -0.04 2.02 2.08 1zdvA8 PRO 30 HG2 0.04 0.15 -0.12 -0.04 2.03 2.06 1zdvA8 PRO 30 HG3 0.18 -0.01 0.04 -0.04 2.03 2.20 1zdvA8 PRO 30 HD2 -0.28 -0.03 0.24 -0.04 3.68 3.57 1zdvA8 PRO 30 HD3 0.07 0.28 0.20 -0.04 3.65 4.16 1zdvA8 GLY 31 H -0.36 0.02 -0.03 -0.55 8.43 7.51 1zdvA8 GLY 31 HA2 -0.18 -0.10 0.41 -0.51 4.01 3.62 1zdvA8 GLY 31 HA3 -0.09 0.19 0.83 -0.51 4.01 4.43 1zdvA8 THR 32 H -0.17 -0.05 0.16 -0.55 8.28 7.66 1zdvA8 THR 32 HA 0.27 0.13 0.50 -0.75 4.39 4.53 1zdvA8 THR 32 HB 0.06 0.18 0.02 -0.04 4.32 4.54 1zdvA8 THR 32 HG23 0.06 -0.05 -0.23 -0.04 1.22 0.96 1zdvA8 TYR 33 H 0.45 0.41 0.32 -0.55 8.29 8.93 1zdvA8 TYR 33 HA 0.10 0.12 0.31 -0.75 4.56 4.35 1zdvA8 TYR 33 HB2 0.08 0.01 0.12 -0.04 3.06 3.23 1zdvA8 TYR 33 HB3 0.33 0.11 -0.08 -0.04 2.98 3.30 1zdvA8 TYR 33 HD2 0.04 0.10 -0.03 -0.04 7.15 7.22 1zdvA8 TYR 33 HE2 -0.23 -0.01 -0.19 -0.04 6.85 6.39 1zdvA8 ARG 34 H 0.01 0.24 0.11 -0.55 8.46 8.27 1zdvA8 ARG 34 HA -0.12 0.24 1.01 -0.75 4.34 4.72 1zdvA8 ARG 34 HB2 0.01 -0.05 -0.08 -0.04 1.90 1.74 1zdvA8 ARG 34 HB3 -0.01 0.03 0.09 -0.04 1.80 1.87 1zdvA8 ARG 34 HG2 -0.01 0.01 -0.40 -0.04 1.67 1.23 1zdvA8 ARG 34 HG3 0.01 -0.03 -0.09 -0.04 1.67 1.51 1zdvA8 ARG 34 HD2 -0.00 -0.01 -0.17 -0.04 3.22 3.00 1zdvA8 ARG 34 HD3 -0.02 0.09 -0.34 -0.04 3.22 2.92 1zdvA8 VAL 35 H -0.18 0.54 0.26 -0.55 8.24 8.32 1zdvA8 VAL 35 HA -0.11 0.23 0.78 -0.75 4.13 4.27 1zdvA8 VAL 35 HB -0.19 0.05 -0.34 -0.04 2.12 1.60 1zdvA8 VAL 35 HG13 -0.53 0.00 -0.48 -0.04 0.97 -0.08 1zdvA8 VAL 35 HG23 -0.60 -0.01 -0.43 -0.04 0.95 -0.12 1zdvA8 ASP 36 H 0.02 0.41 0.25 -0.55 8.40 8.52 1zdvA8 ASP 36 HA 0.16 0.16 1.10 -0.75 4.63 5.29 1zdvA8 ASP 36 HB2 0.41 0.04 0.02 -0.04 2.71 3.13 1zdvA8 ASP 36 HB3 0.18 -0.02 0.08 -0.04 2.70 2.90 1zdvA8 ILE 37 H 0.04 0.68 0.44 -0.55 8.25 8.86 1zdvA8 ILE 37 HA 0.05 0.06 0.77 -0.75 4.18 4.31 1zdvA8 ILE 37 HB -0.10 -0.07 0.19 -0.04 1.89 1.86 1zdvA8 ILE 37 HG12 0.02 -0.01 -0.05 -0.04 1.49 1.42 1zdvA8 ILE 37 HG13 -0.00 -0.02 -0.09 -0.04 1.21 1.06 1zdvA8 ILE 37 HG23 -0.04 0.00 -0.11 -0.04 0.93 0.74 1zdvA8 ILE 37 HD13 0.01 0.04 -0.03 -0.04 0.88 0.85 1zdvA8 TYR 38 H 0.13 0.72 0.42 -0.55 8.29 9.01 1zdvA8 TYR 38 HA 0.03 0.19 0.85 -0.75 4.56 4.88 1zdvA8 TYR 38 HB2 0.03 0.05 -0.00 -0.04 3.06 3.10 1zdvA8 TYR 38 HB3 0.04 -0.12 -0.07 -0.04 2.98 2.79 1zdvA8 TYR 38 HD2 0.08 -0.00 -0.51 -0.04 7.15 6.68 1zdvA8 TYR 38 HE2 0.05 0.05 -0.15 -0.04 6.85 6.76 1zdvA8 LEU 39 H -0.01 0.87 0.26 -0.55 8.37 8.94 1zdvA8 LEU 39 HA 0.05 0.18 0.98 -0.75 4.35 4.81 1zdvA8 LEU 39 HB2 -0.02 -0.05 -0.12 -0.04 1.64 1.41 1zdvA8 LEU 39 HB3 -0.04 0.10 0.04 -0.04 1.64 1.70 1zdvA8 LEU 39 HG 0.02 -0.10 -0.11 -0.04 1.64 1.40 1zdvA8 LEU 39 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.71 1zdvA8 LEU 39 HD23 -0.01 0.06 -0.15 -0.04 0.89 0.76 1zdvA8 ASN 40 H 0.06 0.63 0.35 -0.55 8.53 9.02 1zdvA8 ASN 40 HA 0.06 0.01 0.40 -0.75 4.76 4.47 1zdvA8 ASN 40 HB2 0.03 0.15 0.04 -0.04 2.88 3.06 1zdvA8 ASN 40 HB3 0.04 -0.00 0.24 -0.04 2.79 3.03 1zdvA8 ASN 40 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 1zdvA8 ASN 40 HD22 0.03 0.44 0.14 -0.04 7.74 8.31 1zdvA8 ASN 41 H 0.12 0.11 -0.28 -0.55 8.53 7.93 1zdvA8 ASN 41 HA 0.17 -0.03 0.14 -0.75 4.76 4.29 1zdvA8 ASN 41 HB2 0.07 0.12 -0.29 -0.04 2.88 2.73 1zdvA8 ASN 41 HB3 0.07 0.00 0.15 -0.04 2.79 2.97 1zdvA8 ASN 41 HD21 0.07 -0.04 -0.05 -0.04 7.03 6.97 1zdvA8 ASN 41 HD22 0.04 -0.00 -0.07 -0.04 7.74 7.67 1zdvA8 GLY 42 H 0.15 0.47 -0.60 -0.55 8.43 7.90 1zdvA8 GLY 42 HA2 0.21 0.08 0.81 -0.51 4.01 4.60 1zdvA8 GLY 42 HA3 0.06 0.09 0.30 -0.51 4.01 3.95 1zdvA8 TYR 43 H 0.00 0.10 0.16 -0.55 8.29 8.00 1zdvA8 TYR 43 HA -1.42 0.08 0.45 -0.75 4.56 2.91 1zdvA8 TYR 43 HB2 -0.39 -0.01 0.08 -0.04 3.06 2.70 1zdvA8 TYR 43 HB3 -0.21 -0.00 0.09 -0.04 2.98 2.82 1zdvA8 TYR 43 HD2 -0.39 0.04 -0.04 -0.04 7.15 6.71 1zdvA8 TYR 43 HE2 -0.07 -0.01 -0.11 -0.04 6.85 6.62 1zdvA8 MET 44 H -0.95 0.39 0.27 -0.55 8.47 7.63 1zdvA8 MET 44 HA -0.45 0.20 0.91 -0.75 4.52 4.42 1zdvA8 MET 44 HB2 -0.31 -0.01 -0.07 -0.04 2.15 1.73 1zdvA8 MET 44 HB3 -0.28 0.01 -0.02 -0.04 2.03 1.70 1zdvA8 MET 44 HG2 -0.21 -0.01 -0.32 -0.04 2.63 2.04 1zdvA8 MET 44 HG3 -0.14 -0.07 -0.13 -0.04 2.56 2.17 1zdvA8 MET 44 HE3 -0.10 0.01 -0.06 -0.04 2.10 1.91 1zdvA8 ALA 45 H -0.51 0.29 0.31 -0.55 8.40 7.94 1zdvA8 ALA 45 HA -0.38 0.15 0.62 -0.75 4.34 3.97 1zdvA8 ALA 45 HB3 -0.15 0.02 -0.05 -0.04 1.41 1.19 1zdvA8 THR 46 H 0.06 0.22 0.12 -0.55 8.28 8.13 1zdvA8 THR 46 HA 0.07 0.33 1.19 -0.75 4.39 5.22 1zdvA8 THR 46 HB 0.10 -0.03 0.17 -0.04 4.32 4.52 1zdvA8 THR 46 HG23 0.04 -0.01 -0.23 -0.04 1.22 0.97 1zdvA8 ARG 47 H 0.03 0.40 0.25 -0.55 8.46 8.58 1zdvA8 ARG 47 HA 0.08 0.12 0.74 -0.75 4.34 4.52 1zdvA8 ARG 47 HB2 0.19 0.02 -0.04 -0.04 1.90 2.04 1zdvA8 ARG 47 HB3 0.26 0.01 0.16 -0.04 1.80 2.20 1zdvA8 ARG 47 HG2 0.05 -0.14 -0.45 -0.04 1.67 1.09 1zdvA8 ARG 47 HG3 0.13 0.01 -0.06 -0.04 1.67 1.71 1zdvA8 ARG 47 HD2 0.14 -0.05 0.02 -0.04 3.22 3.29 1zdvA8 ARG 47 HD3 0.12 -0.01 0.14 -0.04 3.22 3.43 1zdvA8 ASP 48 H 0.09 0.11 0.18 -0.55 8.40 8.23 1zdvA8 ASP 48 HA 0.01 0.21 0.78 -0.75 4.63 4.89 1zdvA8 ASP 48 HB2 -0.01 -0.15 0.00 -0.04 2.71 2.51 1zdvA8 ASP 48 HB3 0.01 0.03 0.04 -0.04 2.70 2.74 1zdvA8 VAL 49 H 0.11 0.68 0.31 -0.55 8.24 8.80 1zdvA8 VAL 49 HA 0.13 0.10 0.76 -0.75 4.13 4.37 1zdvA8 VAL 49 HB 0.22 0.00 -0.01 -0.04 2.12 2.29 1zdvA8 VAL 49 HG13 0.29 0.02 -0.10 -0.04 0.97 1.14 1zdvA8 VAL 49 HG23 0.10 0.05 -0.31 -0.04 0.95 0.75 1zdvA8 THR 50 H 0.03 0.21 0.17 -0.55 8.28 8.14 1zdvA8 THR 50 HA 0.14 -0.00 0.78 -0.75 4.39 4.56 1zdvA8 THR 50 HB -0.04 0.00 0.13 -0.04 4.32 4.37 1zdvA8 THR 50 HG23 -0.06 0.01 -0.04 -0.04 1.22 1.09 1zdvA8 PHE 51 H -0.15 0.20 0.13 -0.55 8.34 7.97 1zdvA8 PHE 51 HA 0.01 0.21 0.62 -0.75 4.62 4.71 1zdvA8 PHE 51 HB2 -0.04 0.01 -0.46 -0.04 3.15 2.61 1zdvA8 PHE 51 HB3 0.02 -0.00 -0.31 -0.04 3.06 2.73 1zdvA8 PHE 51 HD2 -0.04 0.01 -0.30 -0.04 7.28 6.90 1zdvA8 PHE 51 HE2 -0.16 0.05 -0.28 -0.04 7.38 6.94 1zdvA8 PHE 51 HZ -0.31 0.11 -0.06 -0.04 7.32 7.01 1zdvA8 ASN 52 H 0.03 0.55 0.20 -0.55 8.53 8.76 1zdvA8 ASN 52 HA -0.17 0.12 0.72 -0.75 4.76 4.67 1zdvA8 ASN 52 HB2 -0.06 0.06 0.12 -0.04 2.88 2.96 1zdvA8 ASN 52 HB3 -0.11 0.01 0.06 -0.04 2.79 2.72 1zdvA8 ASN 52 HD21 -0.07 -0.12 -0.31 -0.04 7.03 6.48 1zdvA8 ASN 52 HD22 -0.01 0.03 -0.15 -0.04 7.74 7.57 1zdvA8 THR 53 H -0.05 0.12 0.11 -0.55 8.28 7.91 1zdvA8 THR 53 HA -0.00 -0.02 0.12 -0.75 4.39 3.73 1zdvA8 THR 53 HB -0.01 0.09 -0.04 -0.04 4.32 4.32 1zdvA8 THR 53 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.14 1zdvA8 GLY 54 H 0.01 0.54 0.07 -0.55 8.43 8.51 1zdvA8 GLY 54 HA2 0.01 0.09 0.60 -0.51 4.01 4.19 1zdvA8 GLY 54 HA3 0.02 -0.03 0.35 -0.51 4.01 3.83 1zdvA8 ASP 55 H 0.02 0.15 -0.02 -0.55 8.40 8.01 1zdvA8 ASP 55 HA 0.01 0.03 0.49 -0.75 4.63 4.41 1zdvA8 ASP 55 HB2 0.01 0.17 0.13 -0.04 2.71 2.98 1zdvA8 ASP 55 HB3 0.01 -0.07 0.00 -0.04 2.70 2.60 1zdvA8 SER 56 H 0.02 0.22 0.19 -0.55 8.46 8.34 1zdvA8 SER 56 HA 0.03 0.19 0.41 -0.75 4.49 4.37 1zdvA8 SER 56 HB2 0.05 0.01 0.28 -0.04 3.95 4.24 1zdvA8 SER 56 HB3 0.04 0.16 -0.21 -0.04 3.93 3.87 1zdvA8 GLU 57 H 0.04 0.21 0.19 -0.55 8.60 8.50 1zdvA8 GLU 57 HA 0.02 0.15 0.56 -0.75 4.29 4.25 1zdvA8 GLU 57 HB2 0.02 0.00 0.18 -0.04 2.09 2.25 1zdvA8 GLU 57 HB3 0.05 -0.06 0.11 -0.04 1.99 2.06 1zdvA8 GLU 57 HG2 0.02 0.07 -0.04 -0.04 2.34 2.35 1zdvA8 GLU 57 HG3 0.00 0.06 0.11 -0.04 2.34 2.46 1zdvA8 GLN 58 H 0.04 0.03 -0.29 -0.55 8.47 7.71 1zdvA8 GLN 58 HA 0.03 0.20 0.74 -0.75 4.36 4.57 1zdvA8 GLN 58 HB2 0.05 0.02 -0.00 -0.04 2.15 2.18 1zdvA8 GLN 58 HB3 0.05 -0.12 0.03 -0.04 2.02 1.94 1zdvA8 GLN 58 HG2 0.04 -0.03 -0.06 -0.04 2.40 2.31 1zdvA8 GLN 58 HG3 0.03 0.11 -0.11 -0.04 2.39 2.38 1zdvA8 GLN 58 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.90 1zdvA8 GLN 58 HE22 0.11 0.14 0.07 -0.04 7.69 7.97 1zdvA8 GLY 59 H 0.03 0.30 -0.37 -0.55 8.43 7.84 1zdvA8 GLY 59 HA2 0.02 -0.08 0.37 -0.51 4.01 3.80 1zdvA8 GLY 59 HA3 0.02 0.18 0.47 -0.51 4.01 4.17 1zdvA8 ILE 60 H 0.04 0.54 -0.77 -0.55 8.25 7.52 1zdvA8 ILE 60 HA 0.04 0.14 0.13 -0.75 4.18 3.73 1zdvA8 ILE 60 HB 0.22 0.02 -0.38 -0.04 1.89 1.71 1zdvA8 ILE 60 HG12 0.06 0.19 -0.01 -0.04 1.49 1.69 1zdvA8 ILE 60 HG13 0.11 -0.12 -0.15 -0.04 1.21 1.00 1zdvA8 ILE 60 HG23 -0.06 -0.02 -0.27 -0.04 0.93 0.54 1zdvA8 ILE 60 HD13 0.23 -0.02 -0.20 -0.04 0.88 0.85 1zdvA8 VAL 61 H 0.09 0.75 0.19 -0.55 8.24 8.71 1zdvA8 VAL 61 HA 0.09 0.11 0.66 -0.75 4.13 4.23 1zdvA8 VAL 61 HB 0.06 0.05 0.00 -0.04 2.12 2.19 1zdvA8 VAL 61 HG13 0.04 -0.01 -0.27 -0.04 0.97 0.70 1zdvA8 VAL 61 HG23 0.04 0.01 -0.07 -0.04 0.95 0.90 1zdvA8 PRO 62 HA 0.25 0.17 0.69 -0.51 4.44 5.04 1zdvA8 PRO 62 HB2 0.19 0.09 -0.17 -0.04 2.28 2.34 1zdvA8 PRO 62 HB3 0.17 0.00 -0.05 -0.04 2.02 2.09 1zdvA8 PRO 62 HG2 0.09 0.03 -0.07 -0.04 2.03 2.04 1zdvA8 PRO 62 HG3 0.08 0.01 -0.08 -0.04 2.03 2.00 1zdvA8 PRO 62 HD2 0.07 0.08 0.15 -0.04 3.68 3.94 1zdvA8 PRO 62 HD3 0.07 0.10 -0.00 -0.04 3.65 3.78 1zdvA8 CYS 63 H 0.18 0.68 0.27 -0.55 8.50 9.08 1zdvA8 CYS 63 HA 0.12 0.07 0.62 -0.75 4.58 4.64 1zdvA8 CYS 63 HB2 0.05 0.03 0.07 -0.04 2.97 3.07 1zdvA8 CYS 63 HB3 0.07 -0.04 0.25 -0.04 2.97 3.21 1zdvA8 LEU 64 H 0.13 0.33 -0.03 -0.55 8.37 8.25 1zdvA8 LEU 64 HA 0.20 0.11 0.85 -0.75 4.35 4.76 1zdvA8 LEU 64 HB2 0.06 0.16 0.12 -0.04 1.64 1.94 1zdvA8 LEU 64 HB3 0.03 -0.01 0.00 -0.04 1.64 1.62 1zdvA8 LEU 64 HG 0.11 0.01 -0.41 -0.04 1.64 1.30 1zdvA8 LEU 64 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 1zdvA8 LEU 64 HD23 0.13 0.05 -0.17 -0.04 0.89 0.86 1zdvA8 THR 65 H 0.19 0.15 0.04 -0.55 8.28 8.11 1zdvA8 THR 65 HA 0.09 0.15 0.71 -0.75 4.39 4.59 1zdvA8 THR 65 HB 0.12 0.22 0.07 -0.04 4.32 4.69 1zdvA8 THR 65 HG23 0.33 0.00 -0.19 -0.04 1.22 1.32 1zdvA8 ARG 66 H 0.03 0.64 0.33 -0.55 8.46 8.91 1zdvA8 ARG 66 HA -0.01 0.06 0.42 -0.75 4.34 4.06 1zdvA8 ARG 66 HB2 0.01 -0.08 0.20 -0.04 1.90 1.99 1zdvA8 ARG 66 HB3 0.00 0.13 0.05 -0.04 1.80 1.95 1zdvA8 ARG 66 HG2 0.01 -0.08 0.07 -0.04 1.67 1.62 1zdvA8 ARG 66 HG3 0.02 0.08 0.21 -0.04 1.67 1.94 1zdvA8 ARG 66 HD2 0.01 -0.03 -0.09 -0.04 3.22 3.06 1zdvA8 ARG 66 HD3 0.01 0.14 -0.01 -0.04 3.22 3.32 1zdvA8 ALA 67 H -0.01 0.07 -0.09 -0.55 8.40 7.82 1zdvA8 ALA 67 HA -0.03 0.13 0.44 -0.75 4.34 4.12 1zdvA8 ALA 67 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 1zdvA8 GLN 68 H -0.18 -0.03 -0.39 -0.55 8.47 7.32 1zdvA8 GLN 68 HA -0.40 0.12 0.42 -0.75 4.36 3.75 1zdvA8 GLN 68 HB2 -0.66 -0.12 0.10 -0.04 2.15 1.42 1zdvA8 GLN 68 HB3 -0.32 0.03 0.05 -0.04 2.02 1.73 1zdvA8 GLN 68 HG2 -1.51 0.05 0.02 -0.04 2.40 0.91 1zdvA8 GLN 68 HG3 -0.55 0.03 -0.02 -0.04 2.39 1.80 1zdvA8 GLN 68 HE21 -3.39 -0.01 -0.04 -0.04 6.97 3.49 1zdvA8 GLN 68 HE22 -1.78 0.01 -0.13 -0.04 7.69 5.75 1zdvA8 LEU 69 H -0.10 0.70 -0.11 -0.55 8.37 8.32 1zdvA8 LEU 69 HA -0.07 0.00 0.21 -0.75 4.35 3.74 1zdvA8 LEU 69 HB2 -0.04 0.11 0.07 -0.04 1.64 1.74 1zdvA8 LEU 69 HB3 -0.03 -0.04 -0.08 -0.04 1.64 1.45 1zdvA8 LEU 69 HG -0.02 0.02 -0.19 -0.04 1.64 1.41 1zdvA8 LEU 69 HD13 -0.01 0.01 -0.18 -0.04 0.93 0.71 1zdvA8 LEU 69 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1zdvA8 ALA 70 H -0.06 0.53 -0.21 -0.55 8.40 8.11 1zdvA8 ALA 70 HA -0.03 0.08 0.48 -0.75 4.34 4.11 1zdvA8 ALA 70 HB3 -0.03 0.06 -0.01 -0.04 1.41 1.39 1zdvA8 SER 71 H -0.11 0.40 -0.48 -0.55 8.46 7.73 1zdvA8 SER 71 HA -0.09 0.02 0.59 -0.75 4.49 4.25 1zdvA8 SER 71 HB2 -0.17 0.17 0.24 -0.04 3.95 4.14 1zdvA8 SER 71 HB3 -0.19 -0.02 0.04 -0.04 3.93 3.71 1zdvA8 MET 72 H -0.09 0.44 -0.33 -0.55 8.47 7.95 1zdvA8 MET 72 HA -0.10 0.17 0.73 -0.75 4.52 4.57 1zdvA8 MET 72 HB2 -0.06 0.05 -0.03 -0.04 2.15 2.07 1zdvA8 MET 72 HB3 -0.07 -0.04 0.08 -0.04 2.03 1.95 1zdvA8 MET 72 HG2 -0.09 -0.08 -0.11 -0.04 2.63 2.31 1zdvA8 MET 72 HG3 -0.14 0.01 -0.19 -0.04 2.56 2.20 1zdvA8 MET 72 HE3 -0.17 -0.04 -0.18 -0.04 2.10 1.68 1zdvA8 GLY 73 H -0.06 0.20 -0.35 -0.55 8.43 7.68 1zdvA8 GLY 73 HA2 -0.03 0.09 0.14 -0.51 4.01 3.69 1zdvA8 GLY 73 HA3 -0.03 0.05 0.27 -0.51 4.01 3.79 1zdvA8 LEU 74 H -0.03 0.20 0.02 -0.55 8.37 8.01 1zdvA8 LEU 74 HA 0.02 0.13 0.74 -0.75 4.35 4.49 1zdvA8 LEU 74 HB2 -0.01 0.02 -0.11 -0.04 1.64 1.49 1zdvA8 LEU 74 HB3 -0.02 -0.06 -0.33 -0.04 1.64 1.19 1zdvA8 LEU 74 HG -0.03 -0.04 -0.14 -0.04 1.64 1.39 1zdvA8 LEU 74 HD13 -0.01 -0.04 -0.50 -0.04 0.93 0.33 1zdvA8 LEU 74 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1zdvA8 ASN 75 H 0.06 0.74 0.20 -0.55 8.53 8.98 1zdvA8 ASN 75 HA 0.02 0.11 0.29 -0.75 4.76 4.43 1zdvA8 ASN 75 HB2 0.05 0.05 -0.88 -0.04 2.88 2.06 1zdvA8 ASN 75 HB3 0.10 0.02 -0.27 -0.04 2.79 2.60 1zdvA8 ASN 75 HD21 0.02 0.29 -0.13 -0.04 7.03 7.18 1zdvA8 ASN 75 HD22 0.02 -0.02 -0.12 -0.04 7.74 7.58 1zdvA8 THR 76 H 0.01 0.56 0.18 -0.55 8.28 8.49 1zdvA8 THR 76 HA 0.01 0.02 0.39 -0.75 4.39 4.06 1zdvA8 THR 76 HB 0.01 -0.03 0.01 -0.04 4.32 4.27 1zdvA8 THR 76 HG23 -0.01 0.03 0.09 -0.04 1.22 1.29 1zdvA8 ALA 77 H 0.03 0.07 -0.50 -0.55 8.40 7.46 1zdvA8 ALA 77 HA 0.03 0.16 0.50 -0.75 4.34 4.27 1zdvA8 ALA 77 HB3 0.02 -0.00 -0.02 -0.04 1.41 1.37 1zdvA8 SER 78 H 0.08 0.38 -0.52 -0.55 8.46 7.86 1zdvA8 SER 78 HA 0.09 0.13 0.79 -0.75 4.49 4.75 1zdvA8 SER 78 HB2 0.17 0.12 0.10 -0.04 3.95 4.30 1zdvA8 SER 78 HB3 0.34 -0.01 0.00 -0.04 3.93 4.22 1zdvA8 VAL 79 H 0.10 0.27 -0.02 -0.55 8.24 8.03 1zdvA8 VAL 79 HA 0.11 0.04 0.35 -0.75 4.13 3.88 1zdvA8 VAL 79 HB -0.19 0.00 -0.13 -0.04 2.12 1.76 1zdvA8 VAL 79 HG13 -0.30 0.03 -0.02 -0.04 0.97 0.64 1zdvA8 VAL 79 HG23 -0.04 0.01 0.03 -0.04 0.95 0.91 1zdvA8 ALA 80 H 0.13 0.31 0.33 -0.55 8.40 8.62 1zdvA8 ALA 80 HA 0.06 0.09 0.32 -0.75 4.34 4.05 1zdvA8 ALA 80 HB3 0.03 0.03 0.12 -0.04 1.41 1.56 1zdvA8 GLY 81 H 0.02 0.14 0.14 -0.55 8.43 8.19 1zdvA8 GLY 81 HA2 0.02 0.14 0.62 -0.51 4.01 4.27 1zdvA8 GLY 81 HA3 0.01 0.01 0.38 -0.51 4.01 3.91 1zdvA8 MET 82 H 0.01 0.74 -0.28 -0.55 8.47 8.39 1zdvA8 MET 82 HA 0.00 0.02 0.71 -0.75 4.52 4.50 1zdvA8 MET 82 HB2 -0.01 -0.02 0.13 -0.04 2.15 2.21 1zdvA8 MET 82 HB3 0.01 0.26 0.15 -0.04 2.03 2.41 1zdvA8 MET 82 HG2 0.00 0.04 -0.08 -0.04 2.63 2.55 1zdvA8 MET 82 HG3 0.00 -0.06 0.09 -0.04 2.56 2.55 1zdvA8 MET 82 HE3 -0.03 -0.01 -0.08 -0.04 2.10 1.94 1zdvA8 ASN 83 H 0.02 0.27 -0.13 -0.55 8.53 8.14 1zdvA8 ASN 83 HA 0.01 0.06 0.21 -0.75 4.76 4.29 1zdvA8 ASN 83 HB2 0.01 -0.04 0.01 -0.04 2.88 2.82 1zdvA8 ASN 83 HB3 0.01 -0.02 -0.04 -0.04 2.79 2.70 1zdvA8 ASN 83 HD21 0.02 0.18 0.10 -0.04 7.03 7.29 1zdvA8 ASN 83 HD22 0.03 -0.05 -0.02 -0.04 7.74 7.66 1zdvA8 LEU 84 H 0.01 0.23 -0.69 -0.55 8.37 7.38 1zdvA8 LEU 84 HA 0.01 0.08 0.32 -0.75 4.35 4.01 1zdvA8 LEU 84 HB2 0.01 0.03 -0.06 -0.04 1.64 1.58 1zdvA8 LEU 84 HB3 0.01 -0.04 0.07 -0.04 1.64 1.63 1zdvA8 LEU 84 HG 0.01 0.13 0.07 -0.04 1.64 1.80 1zdvA8 LEU 84 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1zdvA8 LEU 84 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 1zdvA8 LEU 85 H 0.01 0.31 -0.31 -0.55 8.37 7.83 1zdvA8 LEU 85 HA 0.01 -0.01 0.37 -0.75 4.35 3.97 1zdvA8 LEU 85 HB2 0.01 0.20 0.10 -0.04 1.64 1.91 1zdvA8 LEU 85 HB3 0.01 -0.13 0.15 -0.04 1.64 1.63 1zdvA8 LEU 85 HG 0.01 0.02 0.18 -0.04 1.64 1.80 1zdvA8 LEU 85 HD13 0.01 -0.03 0.02 -0.04 0.93 0.90 1zdvA8 LEU 85 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 1zdvA8 ALA 86 H 0.01 0.06 0.11 -0.55 8.40 8.04 1zdvA8 ALA 86 HA 0.01 0.17 0.67 -0.75 4.34 4.44 1zdvA8 ALA 86 HB3 0.02 -0.02 0.02 -0.04 1.41 1.38 1zdvA8 ASP 87 H 0.02 0.13 0.12 -0.55 8.40 8.12 1zdvA8 ASP 87 HA 0.02 0.10 0.56 -0.75 4.63 4.56 1zdvA8 ASP 87 HB2 0.01 0.13 0.13 -0.04 2.71 2.93 1zdvA8 ASP 87 HB3 0.02 -0.03 0.20 -0.04 2.70 2.85 1zdvA8 ASP 88 H 0.04 0.16 -0.05 -0.55 8.40 8.00 1zdvA8 ASP 88 HA 0.13 0.03 0.03 -0.75 4.63 4.07 1zdvA8 ASP 88 HB2 0.07 0.08 0.15 -0.04 2.71 2.97 1zdvA8 ASP 88 HB3 0.07 0.03 0.10 -0.04 2.70 2.86 1zdvA8 ALA 89 H 0.06 0.55 -0.21 -0.55 8.40 8.26 1zdvA8 ALA 89 HA 0.03 0.07 -0.33 -0.75 4.34 3.36 1zdvA8 ALA 89 HB3 0.03 0.01 -0.01 -0.04 1.41 1.39 1zdvA8 CYS 90 H 0.08 0.10 -0.25 -0.55 8.50 7.88 1zdvA8 CYS 90 HA 0.09 -0.15 0.21 -0.75 4.58 3.97 1zdvA8 CYS 90 HB2 0.03 0.14 0.23 -0.04 2.97 3.34 1zdvA8 CYS 90 HB3 0.05 -0.01 0.10 -0.04 2.97 3.06 1zdvA8 VAL 91 H 0.07 0.39 0.03 -0.55 8.24 8.18 1zdvA8 VAL 91 HA 0.02 0.22 0.24 -0.75 4.13 3.86 1zdvA8 VAL 91 HB 0.02 0.06 0.05 -0.04 2.12 2.21 1zdvA8 VAL 91 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 1zdvA8 VAL 91 HG23 0.03 -0.03 -0.04 -0.04 0.95 0.87 1zdvA8 PRO 92 HA 0.02 0.09 0.34 -0.51 4.44 4.38 1zdvA8 PRO 92 HB2 -0.00 -0.22 0.00 -0.04 2.28 2.02 1zdvA8 PRO 92 HB3 0.01 0.13 0.09 -0.04 2.02 2.21 1zdvA8 PRO 92 HG2 -0.01 -0.14 0.16 -0.04 2.03 2.00 1zdvA8 PRO 92 HG3 0.00 0.13 0.08 -0.04 2.03 2.19 1zdvA8 PRO 92 HD2 0.00 0.07 0.21 -0.04 3.68 3.93 1zdvA8 PRO 92 HD3 0.01 0.34 0.29 -0.04 3.65 4.25 1zdvA8 LEU 93 H 0.01 0.20 0.19 -0.55 8.37 8.23 1zdvA8 LEU 93 HA -0.03 0.17 0.36 -0.75 4.35 4.10 1zdvA8 LEU 93 HB2 0.01 0.07 0.01 -0.04 1.64 1.69 1zdvA8 LEU 93 HB3 0.01 -0.02 -0.07 -0.04 1.64 1.52 1zdvA8 LEU 93 HG -0.01 0.01 -0.10 -0.04 1.64 1.50 1zdvA8 LEU 93 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.83 1zdvA8 LEU 93 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1zdvA8 THR 94 H -0.00 0.03 -0.09 -0.55 8.28 7.67 1zdvA8 THR 94 HA -0.02 0.39 0.74 -0.75 4.39 4.75 1zdvA8 THR 94 HB 0.01 -0.02 0.03 -0.04 4.32 4.30 1zdvA8 THR 94 HG23 0.01 -0.03 0.04 -0.04 1.22 1.21 1zdvA8 THR 95 H -0.03 -0.03 -0.33 -0.55 8.28 7.34 1zdvA8 THR 95 HA -0.01 0.24 0.84 -0.75 4.39 4.70 1zdvA8 THR 95 HB -0.01 0.01 0.01 -0.04 4.32 4.29 1zdvA8 THR 95 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 1zdvA8 MET 96 H -0.04 0.24 0.09 -0.55 8.47 8.22 1zdvA8 MET 96 HA -0.03 0.09 0.57 -0.75 4.52 4.39 1zdvA8 MET 96 HB2 -0.03 -0.01 0.09 -0.04 2.15 2.16 1zdvA8 MET 96 HB3 -0.07 0.05 0.07 -0.04 2.03 2.05 1zdvA8 MET 96 HG2 -0.03 0.02 -0.09 -0.04 2.63 2.49 1zdvA8 MET 96 HG3 -0.06 -0.05 -0.39 -0.04 2.56 2.02 1zdvA8 MET 96 HE3 -0.00 0.02 -0.19 -0.04 2.10 1.88 1zdvA8 VAL 97 H -0.13 0.06 -0.13 -0.55 8.24 7.49 1zdvA8 VAL 97 HA -0.45 0.09 0.61 -0.75 4.13 3.63 1zdvA8 VAL 97 HB -0.53 -0.01 -0.00 -0.04 2.12 1.53 1zdvA8 VAL 97 HG13 -0.17 0.05 -0.04 -0.04 0.97 0.77 1zdvA8 VAL 97 HG23 -0.84 -0.02 -0.02 -0.04 0.95 0.03 1zdvA8 GLN 98 H -0.45 0.13 0.12 -0.55 8.47 7.73 1zdvA8 GLN 98 HA 0.00 0.16 0.64 -0.75 4.36 4.40 1zdvA8 GLN 98 HB2 0.12 0.07 0.03 -0.04 2.15 2.33 1zdvA8 GLN 98 HB3 0.36 -0.03 0.12 -0.04 2.02 2.43 1zdvA8 GLN 98 HG2 0.09 0.02 -0.15 -0.04 2.40 2.32 1zdvA8 GLN 98 HG3 0.11 0.02 -0.02 -0.04 2.39 2.46 1zdvA8 GLN 98 HE21 0.32 -0.02 -0.26 -0.04 6.97 6.96 1zdvA8 GLN 98 HE22 0.19 -0.04 -0.07 -0.04 7.69 7.72 1zdvA8 ASP 99 H 0.02 0.24 0.10 -0.55 8.40 8.21 1zdvA8 ASP 99 HA 0.03 0.03 0.34 -0.75 4.63 4.27 1zdvA8 ASP 99 HB2 0.08 -0.05 -0.17 -0.04 2.71 2.53 1zdvA8 ASP 99 HB3 0.09 0.09 0.05 -0.04 2.70 2.89 1zdvA8 ALA 100 H -0.02 0.22 -0.94 -0.55 8.40 7.11 1zdvA8 ALA 100 HA 0.02 -0.00 0.42 -0.75 4.34 4.02 1zdvA8 ALA 100 HB3 -0.06 -0.01 0.12 -0.04 1.41 1.42 1zdvA8 THR 101 H 0.02 0.51 0.41 -0.55 8.28 8.66 1zdvA8 THR 101 HA 0.02 0.13 0.72 -0.75 4.39 4.51 1zdvA8 THR 101 HB 0.04 -0.06 0.05 -0.04 4.32 4.31 1zdvA8 THR 101 HG23 0.02 0.07 -0.23 -0.04 1.22 1.04 1zdvA8 ALA 102 H 0.05 0.25 0.14 -0.55 8.40 8.29 1zdvA8 ALA 102 HA 0.05 0.15 0.74 -0.75 4.34 4.52 1zdvA8 ALA 102 HB3 0.04 0.01 -0.00 -0.04 1.41 1.42 1zdvA8 HIS 103 H 0.07 0.64 0.18 -0.55 8.41 8.75 1zdvA8 HIS 103 HA 0.01 0.04 0.86 -0.75 4.63 4.78 1zdvA8 HIS 103 HB2 0.01 0.02 -0.02 -0.04 3.26 3.23 1zdvA8 HIS 103 HB3 0.02 0.11 0.06 -0.04 3.20 3.34 1zdvA8 HIS 103 HD2 0.00 0.01 -0.10 -0.04 6.97 6.84 1zdvA8 HIS 103 HE1 -0.01 -0.01 -0.13 -0.04 7.75 7.56 1zdvA8 LEU 104 H -0.03 0.19 0.10 -0.55 8.37 8.09 1zdvA8 LEU 104 HA -0.20 0.15 0.63 -0.75 4.35 4.18 1zdvA8 LEU 104 HB2 -0.30 0.04 -0.04 -0.04 1.64 1.31 1zdvA8 LEU 104 HB3 -0.11 -0.02 0.09 -0.04 1.64 1.56 1zdvA8 LEU 104 HG -0.14 -0.14 -0.28 -0.04 1.64 1.03 1zdvA8 LEU 104 HD13 -0.32 0.03 -0.30 -0.04 0.93 0.29 1zdvA8 LEU 104 HD23 -0.57 0.01 -0.13 -0.04 0.89 0.16 1zdvA8 ASP 105 H -0.23 0.34 -0.03 -0.55 8.40 7.94 1zdvA8 ASP 105 HA -0.01 0.15 0.79 -0.75 4.63 4.81 1zdvA8 ASP 105 HB2 -0.13 0.10 -0.01 -0.04 2.71 2.63 1zdvA8 ASP 105 HB3 -0.05 -0.01 0.04 -0.04 2.70 2.64 1zdvA8 VAL 106 H -0.00 0.31 -0.05 -0.55 8.24 7.94 1zdvA8 VAL 106 HA 0.04 0.15 0.71 -0.75 4.13 4.28 1zdvA8 VAL 106 HB -0.03 0.00 0.03 -0.04 2.12 2.08 1zdvA8 VAL 106 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 1zdvA8 VAL 106 HG23 0.02 0.03 0.04 -0.04 0.95 1.00 1zdvA8 GLY 107 H 0.03 -0.00 -0.20 -0.55 8.43 7.71 1zdvA8 GLY 107 HA2 0.02 0.15 0.29 -0.51 4.01 3.96 1zdvA8 GLY 107 HA3 0.02 0.04 0.25 -0.51 4.01 3.81 1zdvA8 GLN 108 H 0.02 -0.05 -0.34 -0.55 8.47 7.55 1zdvA8 GLN 108 HA 0.01 0.22 0.67 -0.75 4.36 4.50 1zdvA8 GLN 108 HB2 -0.01 -0.07 -0.04 -0.04 2.15 1.99 1zdvA8 GLN 108 HB3 -0.02 0.05 0.09 -0.04 2.02 2.11 1zdvA8 GLN 108 HG2 0.00 0.02 -0.49 -0.04 2.40 1.90 1zdvA8 GLN 108 HG3 -0.00 -0.03 -0.11 -0.04 2.39 2.21 1zdvA8 GLN 108 HE21 0.00 0.08 -0.04 -0.04 6.97 6.96 1zdvA8 GLN 108 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.61 1zdvA8 GLN 109 H 0.04 0.14 -0.51 -0.55 8.47 7.59 1zdvA8 GLN 109 HA 0.11 0.04 0.39 -0.75 4.36 4.15 1zdvA8 GLN 109 HB2 0.02 -0.02 -0.18 -0.04 2.15 1.92 1zdvA8 GLN 109 HB3 -0.00 0.02 0.18 -0.04 2.02 2.18 1zdvA8 GLN 109 HG2 0.15 -0.03 0.07 -0.04 2.40 2.56 1zdvA8 GLN 109 HG3 0.07 0.07 0.02 -0.04 2.39 2.50 1zdvA8 GLN 109 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.87 1zdvA8 GLN 109 HE22 0.03 0.03 0.14 -0.04 7.69 7.84 1zdvA8 ARG 110 H 0.06 0.52 0.15 -0.55 8.46 8.64 1zdvA8 ARG 110 HA 0.02 0.19 0.77 -0.75 4.34 4.56 1zdvA8 ARG 110 HB2 -0.02 0.16 -0.35 -0.04 1.90 1.64 1zdvA8 ARG 110 HB3 -0.05 -0.18 -0.08 -0.04 1.80 1.45 1zdvA8 ARG 110 HG2 0.04 -0.07 -0.07 -0.04 1.67 1.54 1zdvA8 ARG 110 HG3 0.10 0.17 0.11 -0.04 1.67 2.00 1zdvA8 ARG 110 HD2 -0.13 -0.09 -0.09 -0.04 3.22 2.87 1zdvA8 ARG 110 HD3 -0.42 0.00 -0.08 -0.04 3.22 2.68 1zdvA8 LEU 111 H 0.07 0.53 0.21 -0.55 8.37 8.64 1zdvA8 LEU 111 HA -0.02 0.09 0.58 -0.75 4.35 4.25 1zdvA8 LEU 111 HB2 0.08 0.05 -0.12 -0.04 1.64 1.61 1zdvA8 LEU 111 HB3 0.04 -0.08 0.14 -0.04 1.64 1.70 1zdvA8 LEU 111 HG 0.04 0.01 -0.26 -0.04 1.64 1.39 1zdvA8 LEU 111 HD13 0.01 0.01 -0.19 -0.04 0.93 0.72 1zdvA8 LEU 111 HD23 0.10 -0.00 -0.12 -0.04 0.89 0.83 1zdvA8 ASN 112 H -0.10 0.72 0.20 -0.55 8.53 8.80 1zdvA8 ASN 112 HA 0.10 0.21 0.82 -0.75 4.76 5.13 1zdvA8 ASN 112 HB2 -0.05 0.09 0.20 -0.04 2.88 3.07 1zdvA8 ASN 112 HB3 0.13 -0.01 -0.00 -0.04 2.79 2.87 1zdvA8 ASN 112 HD21 -0.11 0.02 -0.11 -0.04 7.03 6.80 1zdvA8 ASN 112 HD22 0.07 0.06 -0.06 -0.04 7.74 7.77 1zdvA8 LEU 113 H 0.08 0.81 0.46 -0.55 8.37 9.16 1zdvA8 LEU 113 HA 0.05 0.17 0.91 -0.75 4.35 4.73 1zdvA8 LEU 113 HB2 0.03 -0.04 0.10 -0.04 1.64 1.69 1zdvA8 LEU 113 HB3 0.03 0.13 0.12 -0.04 1.64 1.87 1zdvA8 LEU 113 HG 0.02 0.01 -0.05 -0.04 1.64 1.58 1zdvA8 LEU 113 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 1zdvA8 LEU 113 HD23 0.03 0.01 -0.18 -0.04 0.89 0.71 1zdvA8 THR 114 H 0.04 0.54 0.33 -0.55 8.28 8.64 1zdvA8 THR 114 HA 0.04 0.02 0.89 -0.75 4.39 4.58 1zdvA8 THR 114 HB 0.04 0.01 0.08 -0.04 4.32 4.41 1zdvA8 THR 114 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 1zdvA8 ILE 115 H 0.04 0.25 0.14 -0.55 8.25 8.13 1zdvA8 ILE 115 HA 0.04 0.12 0.50 -0.75 4.18 4.08 1zdvA8 ILE 115 HB 0.03 0.00 -0.03 -0.04 1.89 1.85 1zdvA8 ILE 115 HG12 -0.01 0.08 0.11 -0.04 1.49 1.62 1zdvA8 ILE 115 HG13 0.01 -0.14 -0.55 -0.04 1.21 0.49 1zdvA8 ILE 115 HG23 0.06 0.06 -0.10 -0.04 0.93 0.91 1zdvA8 ILE 115 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.72 1zdvA8 PRO 116 HA 0.06 0.12 0.56 -0.51 4.44 4.66 1zdvA8 PRO 116 HB2 0.10 -0.20 -0.01 -0.04 2.28 2.13 1zdvA8 PRO 116 HB3 0.07 0.08 0.10 -0.04 2.02 2.23 1zdvA8 PRO 116 HG2 0.35 0.05 0.06 -0.04 2.03 2.45 1zdvA8 PRO 116 HG3 0.14 0.07 0.02 -0.04 2.03 2.22 1zdvA8 PRO 116 HD2 0.15 0.13 0.19 -0.04 3.68 4.11 1zdvA8 PRO 116 HD3 0.08 0.16 -0.04 -0.04 3.65 3.81 1zdvA8 GLN 117 H 0.03 0.16 0.17 -0.55 8.47 8.29 1zdvA8 GLN 117 HA 0.03 0.13 0.43 -0.75 4.36 4.20 1zdvA8 GLN 117 HB2 0.00 -0.04 0.13 -0.04 2.15 2.21 1zdvA8 GLN 117 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 1zdvA8 GLN 117 HG2 0.01 -0.01 0.10 -0.04 2.40 2.46 1zdvA8 GLN 117 HG3 0.00 0.02 0.06 -0.04 2.39 2.43 1zdvA8 GLN 117 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 1zdvA8 GLN 117 HE22 0.01 0.06 -0.02 -0.04 7.69 7.70 1zdvA8 ALA 118 H 0.00 -0.02 -0.38 -0.55 8.40 7.45 1zdvA8 ALA 118 HA -0.18 0.07 0.31 -0.75 4.34 3.79 1zdvA8 ALA 118 HB3 -0.31 0.01 0.04 -0.04 1.41 1.11 1zdvA8 PHE 119 H 0.16 0.33 -0.57 -0.55 8.34 7.71 1zdvA8 PHE 119 HA -0.00 0.17 0.75 -0.75 4.62 4.79 1zdvA8 PHE 119 HB2 0.00 0.03 0.05 -0.04 3.15 3.19 1zdvA8 PHE 119 HB3 0.00 -0.03 0.12 -0.04 3.06 3.11 1zdvA8 PHE 119 HD2 0.00 -0.00 -0.19 -0.04 7.28 7.05 1zdvA8 PHE 119 HE2 0.01 0.07 0.02 -0.04 7.38 7.43 1zdvA8 PHE 119 HZ 0.01 0.00 0.04 -0.04 7.32 7.32 1zdvA8 MET 120 H 0.05 0.38 0.04 -0.55 8.47 8.40 1zdvA8 MET 120 HA 0.05 0.11 1.01 -0.75 4.52 4.93 1zdvA8 MET 120 HB2 0.03 -0.02 0.16 -0.04 2.15 2.28 1zdvA8 MET 120 HB3 0.02 -0.01 0.04 -0.04 2.03 2.04 1zdvA8 MET 120 HG2 0.03 0.12 -0.07 -0.04 2.63 2.67 1zdvA8 MET 120 HG3 0.05 -0.01 -0.21 -0.04 2.56 2.34 1zdvA8 MET 120 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.03 1zdvA8 SER 121 H 0.01 0.83 0.07 -0.55 8.46 8.82 1zdvA8 SER 121 HA 0.00 0.03 0.26 -0.75 4.49 4.03 1zdvA8 SER 121 HB2 0.01 0.26 0.25 -0.04 3.95 4.43 1zdvA8 SER 121 HB3 0.01 -0.07 -0.22 -0.04 3.93 3.61 1zdvA8 ASN 122 H -0.01 0.14 0.07 -0.55 8.53 8.18 1zdvA8 ASN 122 HA -0.02 0.24 0.52 -0.75 4.76 4.73 1zdvA8 ASN 122 HB2 -0.02 0.03 0.10 -0.04 2.88 2.94 1zdvA8 ASN 122 HB3 -0.02 -0.05 -0.00 -0.04 2.79 2.68 1zdvA8 ASN 122 HD21 -0.03 -0.03 -0.08 -0.04 7.03 6.85 1zdvA8 ASN 122 HD22 -0.05 -0.01 -0.01 -0.04 7.74 7.63 1zdvA8 ARG 123 H -0.00 -0.00 -0.42 -0.55 8.46 7.48 1zdvA8 ARG 123 HA 0.00 -0.02 0.23 -0.75 4.34 3.80 1zdvA8 ARG 123 HB2 0.01 0.01 -0.02 -0.04 1.90 1.86 1zdvA8 ARG 123 HB3 0.00 0.01 0.03 -0.04 1.80 1.79 1zdvA8 ARG 123 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.60 1zdvA8 ARG 123 HG3 0.01 -0.04 -0.03 -0.04 1.67 1.56 1zdvA8 ARG 123 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 1zdvA8 ARG 123 HD3 0.01 0.04 -0.07 -0.04 3.22 3.16 1zdvA8 ALA 124 H 0.01 0.16 0.25 -0.55 8.40 8.28 1zdvA8 ALA 124 HA -0.00 0.19 0.61 -0.75 4.34 4.38 1zdvA8 ALA 124 HB3 0.01 -0.04 -0.13 -0.04 1.41 1.21 1zdvA8 ARG 125 H 0.02 -0.04 -0.06 -0.55 8.46 7.83 1zdvA8 ARG 125 HA 0.02 -0.02 0.21 -0.75 4.34 3.79 1zdvA8 ARG 125 HB2 0.01 0.26 0.13 -0.04 1.90 2.26 1zdvA8 ARG 125 HB3 0.01 0.04 0.16 -0.04 1.80 1.97 1zdvA8 ARG 125 HG2 0.01 -0.13 -0.25 -0.04 1.67 1.26 1zdvA8 ARG 125 HG3 0.01 0.05 -0.18 -0.04 1.67 1.52 1zdvA8 ARG 125 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 1zdvA8 ARG 125 HD3 0.01 0.06 -0.01 -0.04 3.22 3.24 1zdvA8 GLY 126 H 0.03 -0.10 -0.35 -0.55 8.43 7.47 1zdvA8 GLY 126 HA2 0.01 0.06 0.27 -0.51 4.01 3.84 1zdvA8 GLY 126 HA3 0.00 0.12 0.33 -0.51 4.01 3.96 1zdvA8 TYR 127 H 0.10 0.14 0.09 -0.55 8.29 8.07 1zdvA8 TYR 127 HA -0.04 0.11 0.79 -0.75 4.56 4.67 1zdvA8 TYR 127 HB2 -0.03 0.03 0.10 -0.04 3.06 3.12 1zdvA8 TYR 127 HB3 -0.01 -0.03 0.14 -0.04 2.98 3.04 1zdvA8 TYR 127 HD2 -0.03 0.02 -0.11 -0.04 7.15 7.00 1zdvA8 TYR 127 HE2 -0.02 -0.01 -0.15 -0.04 6.85 6.64 1zdvA8 ILE 128 H 0.02 0.29 0.12 -0.55 8.25 8.13 1zdvA8 ILE 128 HA -0.45 0.16 0.62 -0.75 4.18 3.76 1zdvA8 ILE 128 HB -0.05 -0.07 -0.00 -0.04 1.89 1.72 1zdvA8 ILE 128 HG12 -0.10 -0.02 -0.72 -0.04 1.49 0.61 1zdvA8 ILE 128 HG13 -0.03 -0.08 -0.10 -0.04 1.21 0.96 1zdvA8 ILE 128 HG23 0.04 0.00 -0.23 -0.04 0.93 0.70 1zdvA8 ILE 128 HD13 -0.14 0.03 0.06 -0.04 0.88 0.80 1zdvA8 PRO 129 HA 0.17 0.21 0.58 -0.51 4.44 4.89 1zdvA8 PRO 129 HB2 0.09 -0.08 0.06 -0.04 2.28 2.32 1zdvA8 PRO 129 HB3 0.24 0.09 0.10 -0.04 2.02 2.42 1zdvA8 PRO 129 HG2 -0.01 -0.03 0.05 -0.04 2.03 2.00 1zdvA8 PRO 129 HG3 -0.01 0.10 0.04 -0.04 2.03 2.12 1zdvA8 PRO 129 HD2 -0.16 0.09 0.18 -0.04 3.68 3.75 1zdvA8 PRO 129 HD3 -0.64 0.21 0.08 -0.04 3.65 3.25 1zdvA8 PRO 130 HA 0.21 0.12 0.26 -0.51 4.44 4.52 1zdvA8 PRO 130 HB2 0.17 0.04 0.05 -0.04 2.28 2.50 1zdvA8 PRO 130 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 1zdvA8 PRO 130 HG2 0.07 0.02 0.07 -0.04 2.03 2.15 1zdvA8 PRO 130 HG3 0.01 0.10 0.08 -0.04 2.03 2.19 1zdvA8 PRO 130 HD2 0.08 0.09 0.23 -0.04 3.68 4.04 1zdvA8 PRO 130 HD3 0.02 0.22 0.20 -0.04 3.65 4.04 1zdvA8 GLU 131 H 0.11 0.11 -0.30 -0.55 8.60 7.97 1zdvA8 GLU 131 HA 0.09 0.14 0.70 -0.75 4.29 4.47 1zdvA8 GLU 131 HB2 0.05 0.05 0.08 -0.04 2.09 2.23 1zdvA8 GLU 131 HB3 0.06 0.01 0.08 -0.04 1.99 2.10 1zdvA8 GLU 131 HG2 0.06 -0.12 -0.06 -0.04 2.34 2.17 1zdvA8 GLU 131 HG3 0.04 0.05 -0.18 -0.04 2.34 2.21 1zdvA8 LEU 132 H 0.12 0.44 -0.26 -0.55 8.37 8.12 1zdvA8 LEU 132 HA 0.05 0.21 0.68 -0.75 4.35 4.53 1zdvA8 LEU 132 HB2 0.01 0.07 0.08 -0.04 1.64 1.76 1zdvA8 LEU 132 HB3 0.01 0.01 0.14 -0.04 1.64 1.75 1zdvA8 LEU 132 HG 0.01 -0.08 -0.12 -0.04 1.64 1.41 1zdvA8 LEU 132 HD13 -0.05 0.00 0.02 -0.04 0.93 0.86 1zdvA8 LEU 132 HD23 0.01 0.03 -0.02 -0.04 0.89 0.86 1zdvA8 TRP 133 H 0.31 0.13 -0.38 -0.55 7.97 7.48 1zdvA8 TRP 133 HA -0.01 0.16 0.58 -0.75 4.62 4.60 1zdvA8 TRP 133 HB2 -0.00 -0.07 0.05 -0.04 3.23 3.16 1zdvA8 TRP 133 HB3 -0.01 0.03 -0.13 -0.04 3.23 3.07 1zdvA8 TRP 133 HD1 0.00 0.16 -0.05 -0.04 7.22 7.29 1zdvA8 TRP 133 HE1 0.00 0.00 0.00 -0.04 10.20 10.17 1zdvA8 TRP 133 HE3 0.01 -0.07 -0.01 -0.04 7.59 7.48 1zdvA8 TRP 133 HZ2 0.01 0.10 0.07 -0.04 7.44 7.58 1zdvA8 TRP 133 HZ3 0.02 -0.04 -0.03 -0.04 7.13 7.04 1zdvA8 TRP 133 HH2 0.03 0.10 0.13 -0.04 7.19 7.41 1zdvA8 ASP 134 H 0.02 0.09 -0.41 -0.55 8.40 7.55 1zdvA8 ASP 134 HA -0.17 0.06 0.28 -0.75 4.63 4.05 1zdvA8 ASP 134 HB2 -0.06 -0.11 0.05 -0.04 2.71 2.55 1zdvA8 ASP 134 HB3 -0.00 0.16 0.11 -0.04 2.70 2.93 1zdvA8 PRO 135 HA -0.42 0.18 0.43 -0.51 4.44 4.12 1zdvA8 PRO 135 HB2 -0.37 -0.10 -0.07 -0.04 2.28 1.70 1zdvA8 PRO 135 HB3 -1.07 0.09 0.10 -0.04 2.02 1.10 1zdvA8 PRO 135 HG2 -0.25 -0.18 -0.11 -0.04 2.03 1.45 1zdvA8 PRO 135 HG3 -0.70 0.19 0.04 -0.04 2.03 1.52 1zdvA8 PRO 135 HD2 -0.26 0.00 0.10 -0.04 3.68 3.48 1zdvA8 PRO 135 HD3 -1.25 0.21 -0.09 -0.04 3.65 2.48 1zdvA8 GLY 136 H -0.16 0.14 -0.21 -0.55 8.43 7.65 1zdvA8 GLY 136 HA2 -0.07 0.13 0.09 -0.51 4.01 3.65 1zdvA8 GLY 136 HA3 -0.05 0.07 0.41 -0.51 4.01 3.93 1zdvA8 ILE 137 H -0.06 0.25 -0.16 -0.55 8.25 7.73 1zdvA8 ILE 137 HA -0.01 0.10 0.70 -0.75 4.18 4.22 1zdvA8 ILE 137 HB -0.01 0.04 0.15 -0.04 1.89 2.02 1zdvA8 ILE 137 HG12 0.01 0.00 0.04 -0.04 1.49 1.50 1zdvA8 ILE 137 HG13 -0.06 -0.13 0.02 -0.04 1.21 1.01 1zdvA8 ILE 137 HG23 0.02 0.02 -0.04 -0.04 0.93 0.89 1zdvA8 ILE 137 HD13 0.04 0.05 0.09 -0.04 0.88 1.03 1zdvA8 ASN 138 H -0.00 0.43 0.01 -0.55 8.53 8.42 1zdvA8 ASN 138 HA 0.00 0.06 0.25 -0.75 4.76 4.31 1zdvA8 ASN 138 HB2 0.01 0.06 -0.27 -0.04 2.88 2.63 1zdvA8 ASN 138 HB3 0.01 0.02 0.16 -0.04 2.79 2.93 1zdvA8 ASN 138 HD21 0.01 -0.03 -0.12 -0.04 7.03 6.85 1zdvA8 ASN 138 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1zdvA8 ALA 139 H -0.01 0.01 -0.49 -0.55 8.40 7.36 1zdvA8 ALA 139 HA -0.01 0.23 0.53 -0.75 4.34 4.33 1zdvA8 ALA 139 HB3 -0.02 0.04 -0.17 -0.04 1.41 1.21