============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 9 0.840 -2.450 -9.423 2.115 -99.200 -91.000 TYR 14 0.840 10.846 -5.221 3.132 -99.200 -91.000 TYR 19 0.840 10.066 -2.431 8.746 -99.200 -91.000 PHE 27 1.000 -6.154 -10.641 1.789 -99.200 -91.000 HIS 79 0.900 3.893 -9.753 -5.431 -99.200 -91.000 PHE 95 1.000 1.231 10.500 -7.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zdxA8 GLY 25 HA2 -0.00 -0.09 0.16 -0.51 4.01 3.57 1zdxA8 GLY 25 HA3 -0.00 -0.12 0.20 -0.51 4.01 3.58 1zdxA8 GLN 26 H 0.01 0.17 0.03 -0.55 8.47 8.13 1zdxA8 GLN 26 HA 0.02 0.21 0.33 -0.75 4.36 4.16 1zdxA8 GLN 26 HB2 0.02 0.13 0.21 -0.04 2.15 2.47 1zdxA8 GLN 26 HB3 0.02 -0.08 0.09 -0.04 2.02 2.00 1zdxA8 GLN 26 HG2 0.02 -0.04 0.02 -0.04 2.40 2.36 1zdxA8 GLN 26 HG3 0.02 -0.05 -0.17 -0.04 2.39 2.15 1zdxA8 GLN 26 HE21 0.06 0.03 -0.18 -0.04 6.97 6.83 1zdxA8 GLN 26 HE22 0.04 -0.06 -0.06 -0.04 7.69 7.57 1zdxA8 GLU 27 H 0.02 0.72 0.19 -0.55 8.60 8.99 1zdxA8 GLU 27 HA 0.02 0.09 0.67 -0.75 4.29 4.31 1zdxA8 GLU 27 HB2 0.01 -0.05 0.15 -0.04 2.09 2.16 1zdxA8 GLU 27 HB3 0.00 0.04 -0.15 -0.04 1.99 1.84 1zdxA8 GLU 27 HG2 -0.00 0.09 -0.11 -0.04 2.34 2.28 1zdxA8 GLU 27 HG3 0.00 -0.03 -0.08 -0.04 2.34 2.19 1zdxA8 LEU 28 H 0.05 0.18 0.06 -0.55 8.37 8.11 1zdxA8 LEU 28 HA 0.06 0.14 0.79 -0.75 4.35 4.58 1zdxA8 LEU 28 HB2 0.03 -0.01 -0.38 -0.04 1.64 1.23 1zdxA8 LEU 28 HB3 0.05 -0.02 -0.03 -0.04 1.64 1.60 1zdxA8 LEU 28 HG 0.09 0.09 -0.16 -0.04 1.64 1.62 1zdxA8 LEU 28 HD13 0.05 0.00 0.05 -0.04 0.93 0.99 1zdxA8 LEU 28 HD23 -0.04 -0.04 -0.06 -0.04 0.89 0.71 1zdxA8 PRO 29 HA 0.09 0.08 0.43 -0.51 4.44 4.54 1zdxA8 PRO 29 HB2 0.05 0.08 0.02 -0.04 2.28 2.38 1zdxA8 PRO 29 HB3 0.05 -0.02 0.07 -0.04 2.02 2.07 1zdxA8 PRO 29 HG2 0.09 0.07 0.04 -0.04 2.03 2.19 1zdxA8 PRO 29 HG3 0.05 0.01 0.05 -0.04 2.03 2.10 1zdxA8 PRO 29 HD2 0.11 0.08 0.19 -0.04 3.68 4.01 1zdxA8 PRO 29 HD3 0.06 0.13 0.11 -0.04 3.65 3.90 1zdxA8 PRO 30 HA 0.13 0.05 0.01 -0.51 4.44 4.12 1zdxA8 PRO 30 HB2 -0.20 0.11 0.18 -0.04 2.28 2.32 1zdxA8 PRO 30 HB3 0.00 -0.10 0.08 -0.04 2.02 1.97 1zdxA8 PRO 30 HG2 -0.06 0.04 0.05 -0.04 2.03 2.02 1zdxA8 PRO 30 HG3 -0.02 -0.01 0.13 -0.04 2.03 2.09 1zdxA8 PRO 30 HD2 0.02 0.08 0.19 -0.04 3.68 3.92 1zdxA8 PRO 30 HD3 0.06 0.15 0.23 -0.04 3.65 4.04 1zdxA8 GLY 31 H -1.32 0.49 0.24 -0.55 8.43 7.30 1zdxA8 GLY 31 HA2 -0.44 0.02 0.43 -0.51 4.01 3.51 1zdxA8 GLY 31 HA3 -0.61 0.12 0.32 -0.51 4.01 3.33 1zdxA8 THR 32 H -0.18 0.32 0.15 -0.55 8.28 8.03 1zdxA8 THR 32 HA -0.14 0.18 0.52 -0.75 4.39 4.19 1zdxA8 THR 32 HB -0.14 0.04 -0.05 -0.04 4.32 4.13 1zdxA8 THR 32 HG23 -0.02 0.00 -0.08 -0.04 1.22 1.08 1zdxA8 TYR 33 H -0.06 0.55 0.08 -0.55 8.29 8.31 1zdxA8 TYR 33 HA 0.14 0.17 0.87 -0.75 4.56 4.98 1zdxA8 TYR 33 HB2 0.01 0.07 -0.17 -0.04 3.06 2.92 1zdxA8 TYR 33 HB3 0.07 0.06 -0.08 -0.04 2.98 2.99 1zdxA8 TYR 33 HD2 -0.39 -0.00 -0.12 -0.04 7.15 6.60 1zdxA8 TYR 33 HE2 -0.69 -0.00 -0.17 -0.04 6.85 5.96 1zdxA8 ARG 34 H 0.15 0.21 0.10 -0.55 8.46 8.37 1zdxA8 ARG 34 HA 0.11 0.19 0.64 -0.75 4.34 4.53 1zdxA8 ARG 34 HB2 0.07 -0.04 0.04 -0.04 1.90 1.93 1zdxA8 ARG 34 HB3 0.08 0.00 0.15 -0.04 1.80 1.99 1zdxA8 ARG 34 HG2 0.04 -0.01 -0.08 -0.04 1.67 1.59 1zdxA8 ARG 34 HG3 0.05 0.04 -0.33 -0.04 1.67 1.39 1zdxA8 ARG 34 HD2 0.05 0.02 -0.23 -0.04 3.22 3.01 1zdxA8 ARG 34 HD3 0.07 0.05 -0.37 -0.04 3.22 2.93 1zdxA8 VAL 35 H 0.12 0.64 0.31 -0.55 8.24 8.77 1zdxA8 VAL 35 HA 0.05 0.23 0.36 -0.75 4.13 4.01 1zdxA8 VAL 35 HB -0.02 -0.09 -0.46 -0.04 2.12 1.51 1zdxA8 VAL 35 HG13 -0.08 0.00 -0.35 -0.04 0.97 0.50 1zdxA8 VAL 35 HG23 0.07 0.02 -0.32 -0.04 0.95 0.68 1zdxA8 ASP 36 H 0.08 0.59 0.31 -0.55 8.40 8.84 1zdxA8 ASP 36 HA 0.16 0.12 0.98 -0.75 4.63 5.14 1zdxA8 ASP 36 HB2 0.45 -0.04 0.11 -0.04 2.71 3.19 1zdxA8 ASP 36 HB3 0.23 0.01 0.06 -0.04 2.70 2.96 1zdxA8 ILE 37 H 0.12 0.70 0.44 -0.55 8.25 8.95 1zdxA8 ILE 37 HA 0.09 0.20 0.71 -0.75 4.18 4.43 1zdxA8 ILE 37 HB -0.01 -0.08 0.23 -0.04 1.89 1.99 1zdxA8 ILE 37 HG12 0.05 -0.01 -0.05 -0.04 1.49 1.44 1zdxA8 ILE 37 HG13 0.08 -0.02 -0.08 -0.04 1.21 1.15 1zdxA8 ILE 37 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 1zdxA8 ILE 37 HD13 0.06 0.01 -0.10 -0.04 0.88 0.81 1zdxA8 TYR 38 H 0.16 0.76 0.17 -0.55 8.29 8.82 1zdxA8 TYR 38 HA 0.03 0.20 0.49 -0.75 4.56 4.52 1zdxA8 TYR 38 HB2 -0.01 0.03 -0.08 -0.04 3.06 2.96 1zdxA8 TYR 38 HB3 0.00 -0.08 -0.15 -0.04 2.98 2.71 1zdxA8 TYR 38 HD2 0.04 0.12 -0.51 -0.04 7.15 6.75 1zdxA8 TYR 38 HE2 0.03 0.04 -0.02 -0.04 6.85 6.86 1zdxA8 LEU 39 H -0.03 0.64 0.13 -0.55 8.37 8.56 1zdxA8 LEU 39 HA 0.02 0.11 0.65 -0.75 4.35 4.38 1zdxA8 LEU 39 HB2 -0.03 -0.09 -0.01 -0.04 1.64 1.48 1zdxA8 LEU 39 HB3 -0.04 0.16 0.09 -0.04 1.64 1.81 1zdxA8 LEU 39 HG -0.00 0.00 -0.27 -0.04 1.64 1.33 1zdxA8 LEU 39 HD13 -0.00 -0.04 -0.25 -0.04 0.93 0.60 1zdxA8 LEU 39 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.78 1zdxA8 ASN 40 H 0.03 0.55 0.37 -0.55 8.53 8.93 1zdxA8 ASN 40 HA 0.02 -0.02 0.41 -0.75 4.76 4.42 1zdxA8 ASN 40 HB2 0.01 0.19 -0.05 -0.04 2.88 2.99 1zdxA8 ASN 40 HB3 0.02 -0.01 0.21 -0.04 2.79 2.96 1zdxA8 ASN 40 HD21 0.01 0.09 -0.05 -0.04 7.03 7.03 1zdxA8 ASN 40 HD22 0.00 0.33 0.05 -0.04 7.74 8.09 1zdxA8 ASN 41 H 0.07 0.13 -0.21 -0.55 8.53 7.98 1zdxA8 ASN 41 HA 0.11 -0.03 0.19 -0.75 4.76 4.27 1zdxA8 ASN 41 HB2 0.06 0.15 0.15 -0.04 2.88 3.20 1zdxA8 ASN 41 HB3 0.06 -0.05 0.13 -0.04 2.79 2.88 1zdxA8 ASN 41 HD21 0.03 0.15 -0.10 -0.04 7.03 7.06 1zdxA8 ASN 41 HD22 0.02 -0.06 -0.12 -0.04 7.74 7.54 1zdxA8 GLY 42 H 0.09 0.57 -0.63 -0.55 8.43 7.90 1zdxA8 GLY 42 HA2 0.11 0.05 0.79 -0.51 4.01 4.45 1zdxA8 GLY 42 HA3 0.01 0.13 0.21 -0.51 4.01 3.85 1zdxA8 TYR 43 H -0.33 0.10 0.14 -0.55 8.29 7.65 1zdxA8 TYR 43 HA -0.96 0.12 0.50 -0.75 4.56 3.46 1zdxA8 TYR 43 HB2 -1.08 -0.00 0.06 -0.04 3.06 2.00 1zdxA8 TYR 43 HB3 -0.40 -0.02 0.13 -0.04 2.98 2.65 1zdxA8 TYR 43 HD2 -0.19 0.01 -0.07 -0.04 7.15 6.86 1zdxA8 TYR 43 HE2 -0.06 -0.06 -0.28 -0.04 6.85 6.41 1zdxA8 MET 44 H -0.47 0.54 0.43 -0.55 8.47 8.42 1zdxA8 MET 44 HA -0.49 0.16 0.83 -0.75 4.52 4.27 1zdxA8 MET 44 HB2 -0.18 -0.05 0.08 -0.04 2.15 1.97 1zdxA8 MET 44 HB3 -0.18 -0.04 -0.00 -0.04 2.03 1.77 1zdxA8 MET 44 HG2 -0.19 0.15 -0.38 -0.04 2.63 2.16 1zdxA8 MET 44 HG3 -0.10 -0.11 -0.01 -0.04 2.56 2.30 1zdxA8 MET 44 HE3 -0.15 -0.04 -0.17 -0.04 2.10 1.70 1zdxA8 ALA 45 H -0.26 0.34 0.39 -0.55 8.40 8.32 1zdxA8 ALA 45 HA -0.09 0.13 0.48 -0.75 4.34 4.10 1zdxA8 ALA 45 HB3 -0.04 0.03 0.00 -0.04 1.41 1.36 1zdxA8 THR 46 H 0.13 0.29 0.14 -0.55 8.28 8.29 1zdxA8 THR 46 HA 0.13 0.22 0.98 -0.75 4.39 4.97 1zdxA8 THR 46 HB 0.11 -0.02 0.10 -0.04 4.32 4.48 1zdxA8 THR 46 HG23 0.06 0.01 -0.26 -0.04 1.22 0.99 1zdxA8 ARG 47 H 0.09 0.61 0.32 -0.55 8.46 8.93 1zdxA8 ARG 47 HA 0.06 0.10 0.42 -0.75 4.34 4.16 1zdxA8 ARG 47 HB2 0.05 0.22 0.03 -0.04 1.90 2.16 1zdxA8 ARG 47 HB3 0.04 0.00 0.23 -0.04 1.80 2.03 1zdxA8 ARG 47 HG2 0.05 0.09 -0.44 -0.04 1.67 1.33 1zdxA8 ARG 47 HG3 0.05 -0.04 -0.24 -0.04 1.67 1.39 1zdxA8 ARG 47 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.13 1zdxA8 ARG 47 HD3 0.03 0.04 0.02 -0.04 3.22 3.27 1zdxA8 ASP 48 H 0.05 0.16 0.15 -0.55 8.40 8.21 1zdxA8 ASP 48 HA 0.11 0.20 0.53 -0.75 4.63 4.72 1zdxA8 ASP 48 HB2 0.04 -0.01 -0.20 -0.04 2.71 2.50 1zdxA8 ASP 48 HB3 0.06 0.01 -0.01 -0.04 2.70 2.72 1zdxA8 VAL 49 H 0.14 0.61 0.03 -0.55 8.24 8.46 1zdxA8 VAL 49 HA 0.06 0.13 0.79 -0.75 4.13 4.35 1zdxA8 VAL 49 HB 0.34 -0.03 0.10 -0.04 2.12 2.49 1zdxA8 VAL 49 HG13 0.13 -0.00 -0.08 -0.04 0.97 0.98 1zdxA8 VAL 49 HG23 0.15 0.05 -0.17 -0.04 0.95 0.95 1zdxA8 THR 50 H -0.00 0.19 0.09 -0.55 8.28 8.01 1zdxA8 THR 50 HA -0.16 0.09 0.79 -0.75 4.39 4.36 1zdxA8 THR 50 HB -0.05 -0.04 0.16 -0.04 4.32 4.35 1zdxA8 THR 50 HG23 -0.14 0.02 -0.04 -0.04 1.22 1.03 1zdxA8 PHE 51 H -0.45 0.52 0.35 -0.55 8.34 8.20 1zdxA8 PHE 51 HA -0.09 0.16 0.95 -0.75 4.62 4.90 1zdxA8 PHE 51 HB2 -0.03 0.02 -0.34 -0.04 3.15 2.76 1zdxA8 PHE 51 HB3 -0.43 -0.04 -0.30 -0.04 3.06 2.25 1zdxA8 PHE 51 HD2 -0.68 0.09 -0.25 -0.04 7.28 6.40 1zdxA8 PHE 51 HE2 -0.08 0.18 -0.53 -0.04 7.38 6.91 1zdxA8 PHE 51 HZ 0.08 0.10 -0.28 -0.04 7.32 7.19 1zdxA8 ASN 52 H 0.15 0.72 0.31 -0.55 8.53 9.17 1zdxA8 ASN 52 HA -0.02 0.08 0.84 -0.75 4.76 4.91 1zdxA8 ASN 52 HB2 0.02 0.14 -0.04 -0.04 2.88 2.96 1zdxA8 ASN 52 HB3 -0.01 -0.01 0.03 -0.04 2.79 2.76 1zdxA8 ASN 52 HD21 -0.03 0.02 -0.36 -0.04 7.03 6.62 1zdxA8 ASN 52 HD22 0.01 -0.01 -0.13 -0.04 7.74 7.56 1zdxA8 THR 53 H 0.03 0.09 0.21 -0.55 8.28 8.06 1zdxA8 THR 53 HA 0.09 0.20 0.62 -0.75 4.39 4.55 1zdxA8 THR 53 HB 0.03 -0.02 0.12 -0.04 4.32 4.41 1zdxA8 THR 53 HG23 0.05 0.04 0.16 -0.04 1.22 1.44 1zdxA8 GLY 54 H 0.05 0.78 0.16 -0.55 8.43 8.88 1zdxA8 GLY 54 HA2 0.03 0.06 0.44 -0.51 4.01 4.03 1zdxA8 GLY 54 HA3 0.04 -0.02 0.13 -0.51 4.01 3.65 1zdxA8 ASP 55 H 0.03 0.16 -0.04 -0.55 8.40 8.00 1zdxA8 ASP 55 HA 0.01 0.26 0.58 -0.75 4.63 4.73 1zdxA8 ASP 55 HB2 0.01 0.00 0.18 -0.04 2.71 2.86 1zdxA8 ASP 55 HB3 0.01 0.06 0.03 -0.04 2.70 2.76 1zdxA8 SER 56 H 0.01 0.46 0.19 -0.55 8.46 8.58 1zdxA8 SER 56 HA -0.00 0.16 0.17 -0.75 4.49 4.06 1zdxA8 SER 56 HB2 0.02 0.03 0.01 -0.04 3.95 3.96 1zdxA8 SER 56 HB3 -0.00 -0.17 0.22 -0.04 3.93 3.94 1zdxA8 GLU 57 H -0.04 0.09 0.14 -0.55 8.60 8.24 1zdxA8 GLU 57 HA -0.05 0.18 0.42 -0.75 4.29 4.09 1zdxA8 GLU 57 HB2 -0.13 -0.12 0.17 -0.04 2.09 1.97 1zdxA8 GLU 57 HB3 -0.13 0.05 0.02 -0.04 1.99 1.90 1zdxA8 GLU 57 HG2 -0.09 -0.04 0.10 -0.04 2.34 2.27 1zdxA8 GLU 57 HG3 -0.20 -0.01 0.04 -0.04 2.34 2.14 1zdxA8 GLN 58 H -0.03 0.04 -0.01 -0.55 8.47 7.91 1zdxA8 GLN 58 HA -0.01 0.16 0.34 -0.75 4.36 4.10 1zdxA8 GLN 58 HB2 -0.00 0.02 -0.02 -0.04 2.15 2.11 1zdxA8 GLN 58 HB3 -0.01 0.03 0.02 -0.04 2.02 2.02 1zdxA8 GLN 58 HG2 -0.02 0.04 0.01 -0.04 2.40 2.38 1zdxA8 GLN 58 HG3 -0.06 -0.04 -0.07 -0.04 2.39 2.17 1zdxA8 GLN 58 HE21 -0.05 0.12 0.10 -0.04 6.97 7.10 1zdxA8 GLN 58 HE22 -0.03 -0.20 0.15 -0.04 7.69 7.56 1zdxA8 GLY 59 H 0.01 0.02 -0.46 -0.55 8.43 7.46 1zdxA8 GLY 59 HA2 0.03 0.23 0.47 -0.51 4.01 4.22 1zdxA8 GLY 59 HA3 0.03 -0.03 0.84 -0.51 4.01 4.34 1zdxA8 ILE 60 H 0.05 0.13 -0.05 -0.55 8.25 7.84 1zdxA8 ILE 60 HA 0.12 0.13 0.66 -0.75 4.18 4.34 1zdxA8 ILE 60 HB 0.34 -0.05 -0.30 -0.04 1.89 1.84 1zdxA8 ILE 60 HG12 0.09 0.17 -0.39 -0.04 1.49 1.32 1zdxA8 ILE 60 HG13 0.04 -0.14 -0.18 -0.04 1.21 0.90 1zdxA8 ILE 60 HG23 0.26 0.03 -0.42 -0.04 0.93 0.76 1zdxA8 ILE 60 HD13 -0.12 0.01 -0.31 -0.04 0.88 0.42 1zdxA8 VAL 61 H 0.15 0.78 0.22 -0.55 8.24 8.84 1zdxA8 VAL 61 HA 0.11 0.18 0.80 -0.75 4.13 4.47 1zdxA8 VAL 61 HB 0.07 0.05 0.04 -0.04 2.12 2.23 1zdxA8 VAL 61 HG13 0.05 -0.02 -0.32 -0.04 0.97 0.64 1zdxA8 VAL 61 HG23 0.06 0.02 -0.13 -0.04 0.95 0.87 1zdxA8 PRO 62 HA 0.16 0.09 0.31 -0.51 4.44 4.49 1zdxA8 PRO 62 HB2 0.13 0.06 -0.27 -0.04 2.28 2.17 1zdxA8 PRO 62 HB3 0.30 0.02 -0.08 -0.04 2.02 2.22 1zdxA8 PRO 62 HG2 0.09 -0.01 -0.03 -0.04 2.03 2.04 1zdxA8 PRO 62 HG3 0.13 0.05 -0.05 -0.04 2.03 2.12 1zdxA8 PRO 62 HD2 0.10 0.07 0.23 -0.04 3.68 4.03 1zdxA8 PRO 62 HD3 0.17 0.18 0.14 -0.04 3.65 4.10 1zdxA8 CYS 63 H 0.06 0.61 0.22 -0.55 8.50 8.84 1zdxA8 CYS 63 HA 0.04 0.06 0.75 -0.75 4.58 4.66 1zdxA8 CYS 63 HB2 0.01 0.02 0.08 -0.04 2.97 3.03 1zdxA8 CYS 63 HB3 0.01 -0.00 0.23 -0.04 2.97 3.17 1zdxA8 LEU 64 H 0.04 0.32 0.16 -0.55 8.37 8.33 1zdxA8 LEU 64 HA 0.03 0.08 0.73 -0.75 4.35 4.44 1zdxA8 LEU 64 HB2 0.03 -0.01 0.11 -0.04 1.64 1.72 1zdxA8 LEU 64 HB3 0.03 0.01 -0.00 -0.04 1.64 1.63 1zdxA8 LEU 64 HG 0.06 -0.01 -0.35 -0.04 1.64 1.30 1zdxA8 LEU 64 HD13 0.04 0.02 -0.07 -0.04 0.93 0.87 1zdxA8 LEU 64 HD23 0.03 0.00 -0.09 -0.04 0.89 0.79 1zdxA8 THR 65 H 0.02 0.05 0.06 -0.55 8.28 7.86 1zdxA8 THR 65 HA 0.02 0.48 0.73 -0.75 4.39 4.86 1zdxA8 THR 65 HB 0.01 -0.14 -0.22 -0.04 4.32 3.93 1zdxA8 THR 65 HG23 0.01 0.05 -0.17 -0.04 1.22 1.07 1zdxA8 ARG 66 H 0.01 0.54 0.16 -0.55 8.46 8.62 1zdxA8 ARG 66 HA 0.02 0.12 0.51 -0.75 4.34 4.24 1zdxA8 ARG 66 HB2 0.01 0.19 -0.21 -0.04 1.90 1.84 1zdxA8 ARG 66 HB3 0.01 -0.15 -0.14 -0.04 1.80 1.48 1zdxA8 ARG 66 HG2 0.01 0.04 -0.09 -0.04 1.67 1.59 1zdxA8 ARG 66 HG3 0.01 -0.10 -0.06 -0.04 1.67 1.48 1zdxA8 ARG 66 HD2 0.01 0.19 -0.03 -0.04 3.22 3.35 1zdxA8 ARG 66 HD3 0.01 -0.11 -0.12 -0.04 3.22 2.96 1zdxA8 ALA 67 H 0.01 0.10 -0.03 -0.55 8.40 7.92 1zdxA8 ALA 67 HA 0.00 0.11 0.28 -0.75 4.34 3.98 1zdxA8 ALA 67 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 1zdxA8 GLN 68 H 0.01 0.06 -0.21 -0.55 8.47 7.78 1zdxA8 GLN 68 HA -0.00 0.08 0.30 -0.75 4.36 3.99 1zdxA8 GLN 68 HB2 0.01 -0.07 0.12 -0.04 2.15 2.17 1zdxA8 GLN 68 HB3 0.01 0.08 0.02 -0.04 2.02 2.09 1zdxA8 GLN 68 HG2 0.01 -0.02 0.08 -0.04 2.40 2.43 1zdxA8 GLN 68 HG3 0.02 -0.07 0.10 -0.04 2.39 2.39 1zdxA8 GLN 68 HE21 0.03 0.06 0.07 -0.04 6.97 7.09 1zdxA8 GLN 68 HE22 0.03 0.03 0.00 -0.04 7.69 7.72 1zdxA8 LEU 69 H 0.01 0.44 -0.35 -0.55 8.37 7.93 1zdxA8 LEU 69 HA 0.01 0.04 0.38 -0.75 4.35 4.02 1zdxA8 LEU 69 HB2 0.02 0.14 0.09 -0.04 1.64 1.84 1zdxA8 LEU 69 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.57 1zdxA8 LEU 69 HG 0.02 -0.07 -0.08 -0.04 1.64 1.47 1zdxA8 LEU 69 HD13 0.03 0.01 -0.16 -0.04 0.93 0.76 1zdxA8 LEU 69 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1zdxA8 ALA 70 H 0.01 0.56 -0.02 -0.55 8.40 8.41 1zdxA8 ALA 70 HA 0.01 0.20 0.46 -0.75 4.34 4.26 1zdxA8 ALA 70 HB3 0.00 -0.02 0.08 -0.04 1.41 1.43 1zdxA8 SER 71 H -0.01 0.32 -0.59 -0.55 8.46 7.64 1zdxA8 SER 71 HA -0.02 0.03 0.43 -0.75 4.49 4.18 1zdxA8 SER 71 HB2 -0.02 0.13 0.19 -0.04 3.95 4.21 1zdxA8 SER 71 HB3 -0.03 -0.03 0.04 -0.04 3.93 3.87 1zdxA8 MET 72 H -0.03 0.42 0.05 -0.55 8.47 8.36 1zdxA8 MET 72 HA -0.07 0.07 0.45 -0.75 4.52 4.22 1zdxA8 MET 72 HB2 -0.05 0.00 0.09 -0.04 2.15 2.16 1zdxA8 MET 72 HB3 -0.06 -0.08 0.07 -0.04 2.03 1.92 1zdxA8 MET 72 HG2 -0.01 0.15 0.20 -0.04 2.63 2.93 1zdxA8 MET 72 HG3 -0.01 0.04 -0.14 -0.04 2.56 2.41 1zdxA8 MET 72 HE3 -0.00 -0.02 -0.13 -0.04 2.10 1.91 1zdxA8 GLY 73 H -0.01 0.13 -1.13 -0.55 8.43 6.87 1zdxA8 GLY 73 HA2 -0.01 0.09 0.23 -0.51 4.01 3.81 1zdxA8 GLY 73 HA3 -0.01 0.05 0.45 -0.51 4.01 3.99 1zdxA8 LEU 74 H 0.01 0.50 -0.02 -0.55 8.37 8.32 1zdxA8 LEU 74 HA 0.05 0.19 0.67 -0.75 4.35 4.50 1zdxA8 LEU 74 HB2 0.04 0.04 0.01 -0.04 1.64 1.70 1zdxA8 LEU 74 HB3 0.03 0.06 -0.04 -0.04 1.64 1.64 1zdxA8 LEU 74 HG 0.06 -0.06 -0.14 -0.04 1.64 1.45 1zdxA8 LEU 74 HD13 0.04 -0.07 -0.51 -0.04 0.93 0.35 1zdxA8 LEU 74 HD23 0.16 0.01 -0.15 -0.04 0.89 0.86 1zdxA8 ASN 75 H 0.08 0.68 -0.06 -0.55 8.53 8.68 1zdxA8 ASN 75 HA 0.01 0.05 0.41 -0.75 4.76 4.48 1zdxA8 ASN 75 HB2 0.02 0.13 -0.40 -0.04 2.88 2.58 1zdxA8 ASN 75 HB3 0.02 -0.01 -0.07 -0.04 2.79 2.69 1zdxA8 ASN 75 HD21 -0.03 0.23 -0.04 -0.04 7.03 7.15 1zdxA8 ASN 75 HD22 -0.03 -0.03 -0.07 -0.04 7.74 7.56 1zdxA8 THR 76 H 0.02 0.31 0.07 -0.55 8.28 8.12 1zdxA8 THR 76 HA 0.03 0.09 0.34 -0.75 4.39 4.10 1zdxA8 THR 76 HB 0.01 -0.05 -0.08 -0.04 4.32 4.16 1zdxA8 THR 76 HG23 0.02 0.05 -0.03 -0.04 1.22 1.21 1zdxA8 ALA 77 H -0.01 0.11 -0.16 -0.55 8.40 7.79 1zdxA8 ALA 77 HA -0.03 0.03 0.17 -0.75 4.34 3.76 1zdxA8 ALA 77 HB3 -0.03 0.02 0.01 -0.04 1.41 1.38 1zdxA8 SER 78 H -0.07 0.16 -0.52 -0.55 8.46 7.48 1zdxA8 SER 78 HA -0.16 0.02 0.35 -0.75 4.49 3.95 1zdxA8 SER 78 HB2 -0.49 -0.03 0.03 -0.04 3.95 3.42 1zdxA8 SER 78 HB3 -0.17 0.02 0.05 -0.04 3.93 3.79 1zdxA8 VAL 79 H -0.08 0.52 -0.36 -0.55 8.24 7.77 1zdxA8 VAL 79 HA -0.10 0.14 0.68 -0.75 4.13 4.08 1zdxA8 VAL 79 HB 0.04 -0.07 0.11 -0.04 2.12 2.16 1zdxA8 VAL 79 HG13 0.14 0.02 -0.20 -0.04 0.97 0.89 1zdxA8 VAL 79 HG23 0.04 0.05 -0.16 -0.04 0.95 0.84 1zdxA8 ALA 80 H -0.04 0.23 0.13 -0.55 8.40 8.18 1zdxA8 ALA 80 HA -0.01 -0.01 0.58 -0.75 4.34 4.14 1zdxA8 ALA 80 HB3 -0.01 0.03 0.14 -0.04 1.41 1.52 1zdxA8 GLY 81 H 0.00 0.09 0.24 -0.55 8.43 8.22 1zdxA8 GLY 81 HA2 0.01 -0.02 0.28 -0.51 4.01 3.76 1zdxA8 GLY 81 HA3 0.01 0.21 0.66 -0.51 4.01 4.38 1zdxA8 MET 82 H 0.01 0.59 -0.00 -0.55 8.47 8.53 1zdxA8 MET 82 HA 0.03 0.15 0.79 -0.75 4.52 4.74 1zdxA8 MET 82 HB2 0.05 0.02 0.01 -0.04 2.15 2.19 1zdxA8 MET 82 HB3 0.02 0.26 0.20 -0.04 2.03 2.47 1zdxA8 MET 82 HG2 0.03 -0.09 -0.14 -0.04 2.63 2.39 1zdxA8 MET 82 HG3 0.03 -0.05 0.02 -0.04 2.56 2.52 1zdxA8 MET 82 HE3 0.08 -0.00 -0.11 -0.04 2.10 2.03 1zdxA8 ASN 83 H 0.01 0.20 0.08 -0.55 8.53 8.27 1zdxA8 ASN 83 HA 0.01 0.04 0.14 -0.75 4.76 4.20 1zdxA8 ASN 83 HB2 -0.00 -0.01 -0.04 -0.04 2.88 2.79 1zdxA8 ASN 83 HB3 -0.00 0.03 0.04 -0.04 2.79 2.82 1zdxA8 ASN 83 HD21 -0.01 -0.12 0.08 -0.04 7.03 6.94 1zdxA8 ASN 83 HD22 -0.01 0.17 -0.03 -0.04 7.74 7.82 1zdxA8 LEU 84 H 0.01 0.05 -0.73 -0.55 8.37 7.15 1zdxA8 LEU 84 HA 0.00 0.14 0.52 -0.75 4.35 4.26 1zdxA8 LEU 84 HB2 0.00 0.01 0.02 -0.04 1.64 1.64 1zdxA8 LEU 84 HB3 0.00 -0.00 -0.04 -0.04 1.64 1.56 1zdxA8 LEU 84 HG 0.00 0.02 -0.07 -0.04 1.64 1.55 1zdxA8 LEU 84 HD13 0.00 -0.04 -0.14 -0.04 0.93 0.71 1zdxA8 LEU 84 HD23 0.01 0.02 -0.24 -0.04 0.89 0.63 1zdxA8 LEU 85 H 0.01 0.43 -0.09 -0.55 8.37 8.18 1zdxA8 LEU 85 HA 0.01 0.05 0.57 -0.75 4.35 4.22 1zdxA8 LEU 85 HB2 0.02 0.16 0.14 -0.04 1.64 1.91 1zdxA8 LEU 85 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 1zdxA8 LEU 85 HG 0.01 -0.01 -0.01 -0.04 1.64 1.60 1zdxA8 LEU 85 HD13 0.02 0.00 0.09 -0.04 0.93 1.00 1zdxA8 LEU 85 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1zdxA8 ALA 86 H 0.01 0.10 0.14 -0.55 8.40 8.10 1zdxA8 ALA 86 HA 0.00 0.21 0.34 -0.75 4.34 4.14 1zdxA8 ALA 86 HB3 0.00 0.02 0.03 -0.04 1.41 1.43 1zdxA8 ASP 87 H 0.00 0.26 0.17 -0.55 8.40 8.29 1zdxA8 ASP 87 HA 0.01 -0.21 0.53 -0.75 4.63 4.21 1zdxA8 ASP 87 HB2 0.00 0.05 0.14 -0.04 2.71 2.87 1zdxA8 ASP 87 HB3 0.00 0.05 0.13 -0.04 2.70 2.85 1zdxA8 ASP 88 H 0.00 0.04 -0.42 -0.55 8.40 7.48 1zdxA8 ASP 88 HA 0.00 0.18 0.67 -0.75 4.63 4.72 1zdxA8 ASP 88 HB2 0.00 -0.05 -0.02 -0.04 2.71 2.60 1zdxA8 ASP 88 HB3 -0.00 0.05 0.16 -0.04 2.70 2.87 1zdxA8 ALA 89 H 0.01 0.25 -0.14 -0.55 8.40 7.97 1zdxA8 ALA 89 HA 0.00 0.19 0.82 -0.75 4.34 4.59 1zdxA8 ALA 89 HB3 0.01 0.04 0.00 -0.04 1.41 1.42 1zdxA8 CYS 90 H 0.01 0.16 0.05 -0.55 8.50 8.17 1zdxA8 CYS 90 HA 0.02 0.04 0.57 -0.75 4.58 4.46 1zdxA8 CYS 90 HB2 0.01 -0.02 0.17 -0.04 2.97 3.09 1zdxA8 CYS 90 HB3 0.02 0.09 0.03 -0.04 2.97 3.07 1zdxA8 VAL 91 H 0.02 0.58 0.33 -0.55 8.24 8.63 1zdxA8 VAL 91 HA 0.02 0.10 0.59 -0.75 4.13 4.09 1zdxA8 VAL 91 HB 0.02 0.06 0.07 -0.04 2.12 2.24 1zdxA8 VAL 91 HG13 0.03 -0.02 -0.25 -0.04 0.97 0.69 1zdxA8 VAL 91 HG23 0.02 0.02 -0.11 -0.04 0.95 0.83 1zdxA8 PRO 92 HA 0.02 0.15 0.62 -0.51 4.44 4.72 1zdxA8 PRO 92 HB2 0.02 -0.10 0.14 -0.04 2.28 2.29 1zdxA8 PRO 92 HB3 0.02 0.10 0.08 -0.04 2.02 2.18 1zdxA8 PRO 92 HG2 0.03 -0.04 0.09 -0.04 2.03 2.07 1zdxA8 PRO 92 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 1zdxA8 PRO 92 HD2 0.03 0.09 0.13 -0.04 3.68 3.88 1zdxA8 PRO 92 HD3 0.02 0.21 0.16 -0.04 3.65 4.00 1zdxA8 LEU 93 H 0.02 0.52 -0.22 -0.55 8.37 8.15 1zdxA8 LEU 93 HA 0.02 0.06 0.37 -0.75 4.35 4.05 1zdxA8 LEU 93 HB2 0.02 0.03 0.03 -0.04 1.64 1.68 1zdxA8 LEU 93 HB3 0.02 -0.00 0.07 -0.04 1.64 1.69 1zdxA8 LEU 93 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 1zdxA8 LEU 93 HD13 -0.01 0.02 -0.24 -0.04 0.93 0.66 1zdxA8 LEU 93 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 1zdxA8 THR 94 H 0.01 0.09 -0.18 -0.55 8.28 7.65 1zdxA8 THR 94 HA -0.03 0.25 0.02 -0.75 4.39 3.87 1zdxA8 THR 94 HB -0.00 0.08 0.12 -0.04 4.32 4.48 1zdxA8 THR 94 HG23 0.01 -0.03 -0.15 -0.04 1.22 1.02 1zdxA8 THR 95 H 0.00 0.12 -0.84 -0.55 8.28 7.01 1zdxA8 THR 95 HA -0.00 0.17 0.68 -0.75 4.39 4.48 1zdxA8 THR 95 HB 0.01 -0.11 -0.08 -0.04 4.32 4.10 1zdxA8 THR 95 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.08 1zdxA8 MET 96 H 0.02 0.52 0.10 -0.55 8.47 8.56 1zdxA8 MET 96 HA 0.05 0.08 0.60 -0.75 4.52 4.49 1zdxA8 MET 96 HB2 0.04 -0.05 0.10 -0.04 2.15 2.19 1zdxA8 MET 96 HB3 0.06 0.04 0.05 -0.04 2.03 2.14 1zdxA8 MET 96 HG2 0.11 -0.02 -0.14 -0.04 2.63 2.54 1zdxA8 MET 96 HG3 0.07 0.00 0.06 -0.04 2.56 2.65 1zdxA8 MET 96 HE3 0.05 0.02 -0.17 -0.04 2.10 1.95 1zdxA8 VAL 97 H -0.01 0.38 -0.06 -0.55 8.24 8.00 1zdxA8 VAL 97 HA -0.27 0.09 0.84 -0.75 4.13 4.04 1zdxA8 VAL 97 HB -0.16 0.13 0.22 -0.04 2.12 2.27 1zdxA8 VAL 97 HG13 -0.98 -0.02 0.03 -0.04 0.97 -0.04 1zdxA8 VAL 97 HG23 0.12 -0.02 -0.02 -0.04 0.95 1.00 1zdxA8 GLN 98 H -0.08 0.22 -0.11 -0.55 8.47 7.95 1zdxA8 GLN 98 HA -0.06 0.18 0.53 -0.75 4.36 4.25 1zdxA8 GLN 98 HB2 0.00 0.10 0.08 -0.04 2.15 2.30 1zdxA8 GLN 98 HB3 -0.02 -0.04 -0.03 -0.04 2.02 1.88 1zdxA8 GLN 98 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 1zdxA8 GLN 98 HG3 -0.02 -0.08 0.04 -0.04 2.39 2.29 1zdxA8 GLN 98 HE21 -0.02 -0.10 0.08 -0.04 6.97 6.88 1zdxA8 GLN 98 HE22 -0.01 0.04 0.06 -0.04 7.69 7.74 1zdxA8 ASP 99 H -0.06 0.20 0.05 -0.55 8.40 8.04 1zdxA8 ASP 99 HA -0.05 -0.01 0.32 -0.75 4.63 4.13 1zdxA8 ASP 99 HB2 -0.07 -0.04 -0.10 -0.04 2.71 2.46 1zdxA8 ASP 99 HB3 -0.14 0.10 0.25 -0.04 2.70 2.87 1zdxA8 ALA 100 H -0.17 0.29 -0.98 -0.55 8.40 7.00 1zdxA8 ALA 100 HA -0.07 0.04 0.33 -0.75 4.34 3.88 1zdxA8 ALA 100 HB3 -0.11 0.04 0.06 -0.04 1.41 1.35 1zdxA8 THR 101 H -0.02 0.37 0.34 -0.55 8.28 8.42 1zdxA8 THR 101 HA -0.00 0.13 0.64 -0.75 4.39 4.40 1zdxA8 THR 101 HB 0.01 -0.12 0.04 -0.04 4.32 4.22 1zdxA8 THR 101 HG23 -0.01 0.05 -0.14 -0.04 1.22 1.08 1zdxA8 ALA 102 H 0.03 0.17 0.04 -0.55 8.40 8.09 1zdxA8 ALA 102 HA 0.03 0.36 0.87 -0.75 4.34 4.85 1zdxA8 ALA 102 HB3 0.04 0.00 0.02 -0.04 1.41 1.44 1zdxA8 HIS 103 H 0.08 0.28 -0.01 -0.55 8.41 8.22 1zdxA8 HIS 103 HA -0.06 0.05 0.71 -0.75 4.63 4.57 1zdxA8 HIS 103 HB2 -0.04 -0.01 0.06 -0.04 3.26 3.23 1zdxA8 HIS 103 HB3 -0.04 0.01 0.12 -0.04 3.20 3.25 1zdxA8 HIS 103 HD2 -0.05 0.02 -0.02 -0.04 6.97 6.88 1zdxA8 HIS 103 HE1 -0.08 -0.02 -0.07 -0.04 7.75 7.54 1zdxA8 LEU 104 H -0.01 0.23 0.17 -0.55 8.37 8.21 1zdxA8 LEU 104 HA -0.34 0.11 0.63 -0.75 4.35 3.99 1zdxA8 LEU 104 HB2 -0.74 0.04 -0.04 -0.04 1.64 0.86 1zdxA8 LEU 104 HB3 -0.46 0.02 0.10 -0.04 1.64 1.26 1zdxA8 LEU 104 HG -2.89 0.03 -0.17 -0.04 1.64 -1.43 1zdxA8 LEU 104 HD13 -0.48 -0.03 -0.12 -0.04 0.93 0.26 1zdxA8 LEU 104 HD23 -0.51 -0.02 -0.59 -0.04 0.89 -0.27 1zdxA8 ASP 105 H -0.40 0.86 0.31 -0.55 8.40 8.63 1zdxA8 ASP 105 HA -0.17 0.08 0.63 -0.75 4.63 4.42 1zdxA8 ASP 105 HB2 -0.57 0.09 0.17 -0.04 2.71 2.36 1zdxA8 ASP 105 HB3 -0.27 0.04 0.35 -0.04 2.70 2.77 1zdxA8 VAL 106 H -0.14 0.44 -0.10 -0.55 8.24 7.89 1zdxA8 VAL 106 HA -0.13 0.08 0.48 -0.75 4.13 3.81 1zdxA8 VAL 106 HB -0.13 0.05 0.04 -0.04 2.12 2.05 1zdxA8 VAL 106 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.89 1zdxA8 VAL 106 HG23 -0.02 0.02 -0.00 -0.04 0.95 0.90 1zdxA8 GLY 107 H -0.06 0.05 -0.27 -0.55 8.43 7.60 1zdxA8 GLY 107 HA2 -0.03 0.13 0.28 -0.51 4.01 3.88 1zdxA8 GLY 107 HA3 -0.03 0.03 0.26 -0.51 4.01 3.76 1zdxA8 GLN 108 H -0.09 0.03 -0.27 -0.55 8.47 7.59 1zdxA8 GLN 108 HA -0.06 0.23 0.74 -0.75 4.36 4.51 1zdxA8 GLN 108 HB2 -0.10 -0.08 -0.02 -0.04 2.15 1.91 1zdxA8 GLN 108 HB3 -0.14 -0.00 0.01 -0.04 2.02 1.85 1zdxA8 GLN 108 HG2 -0.11 -0.01 0.01 -0.04 2.40 2.24 1zdxA8 GLN 108 HG3 -0.08 0.04 0.09 -0.04 2.39 2.40 1zdxA8 GLN 108 HE21 -0.07 -0.01 -0.02 -0.04 6.97 6.83 1zdxA8 GLN 108 HE22 -0.05 0.00 -0.04 -0.04 7.69 7.57 1zdxA8 GLN 109 H -0.08 0.21 -0.35 -0.55 8.47 7.71 1zdxA8 GLN 109 HA -0.08 0.03 0.28 -0.75 4.36 3.83 1zdxA8 GLN 109 HB2 -0.02 0.05 -0.02 -0.04 2.15 2.12 1zdxA8 GLN 109 HB3 -0.00 -0.01 0.22 -0.04 2.02 2.19 1zdxA8 GLN 109 HG2 -0.02 0.02 0.09 -0.04 2.40 2.45 1zdxA8 GLN 109 HG3 -0.02 0.04 -0.07 -0.04 2.39 2.30 1zdxA8 GLN 109 HE21 0.04 0.20 0.12 -0.04 6.97 7.28 1zdxA8 GLN 109 HE22 0.04 -0.12 0.04 -0.04 7.69 7.61 1zdxA8 ARG 110 H -0.14 0.46 -0.12 -0.55 8.46 8.11 1zdxA8 ARG 110 HA 0.01 0.17 0.90 -0.75 4.34 4.67 1zdxA8 ARG 110 HB2 -0.19 0.15 -0.15 -0.04 1.90 1.67 1zdxA8 ARG 110 HB3 -0.20 -0.12 0.05 -0.04 1.80 1.48 1zdxA8 ARG 110 HG2 -0.15 -0.08 -0.41 -0.04 1.67 0.99 1zdxA8 ARG 110 HG3 -0.13 0.11 -0.14 -0.04 1.67 1.47 1zdxA8 ARG 110 HD2 -0.36 -0.01 -0.08 -0.04 3.22 2.74 1zdxA8 ARG 110 HD3 -0.61 0.04 -0.06 -0.04 3.22 2.55 1zdxA8 LEU 111 H 0.04 0.71 -0.03 -0.55 8.37 8.53 1zdxA8 LEU 111 HA -0.16 0.08 0.84 -0.75 4.35 4.35 1zdxA8 LEU 111 HB2 -0.03 -0.02 -0.13 -0.04 1.64 1.43 1zdxA8 LEU 111 HB3 0.05 -0.03 -0.10 -0.04 1.64 1.52 1zdxA8 LEU 111 HG 0.03 -0.02 -0.30 -0.04 1.64 1.30 1zdxA8 LEU 111 HD13 -0.02 0.03 -0.37 -0.04 0.93 0.52 1zdxA8 LEU 111 HD23 0.13 -0.01 -0.13 -0.04 0.89 0.84 1zdxA8 ASN 112 H -0.19 0.65 0.17 -0.55 8.53 8.61 1zdxA8 ASN 112 HA 0.01 0.10 0.65 -0.75 4.76 4.76 1zdxA8 ASN 112 HB2 -0.10 -0.03 0.20 -0.04 2.88 2.91 1zdxA8 ASN 112 HB3 -0.01 -0.01 -0.01 -0.04 2.79 2.71 1zdxA8 ASN 112 HD21 -0.62 0.23 0.17 -0.04 7.03 6.77 1zdxA8 ASN 112 HD22 -0.38 -0.06 0.05 -0.04 7.74 7.31 1zdxA8 LEU 113 H 0.05 0.73 0.39 -0.55 8.37 8.98 1zdxA8 LEU 113 HA 0.02 0.27 0.89 -0.75 4.35 4.78 1zdxA8 LEU 113 HB2 0.03 0.01 -0.31 -0.04 1.64 1.33 1zdxA8 LEU 113 HB3 0.02 -0.06 -0.14 -0.04 1.64 1.42 1zdxA8 LEU 113 HG 0.02 -0.06 -0.12 -0.04 1.64 1.45 1zdxA8 LEU 113 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 1zdxA8 LEU 113 HD23 0.03 0.04 -0.01 -0.04 0.89 0.91 1zdxA8 THR 114 H 0.00 0.56 0.35 -0.55 8.28 8.65 1zdxA8 THR 114 HA 0.00 0.01 0.80 -0.75 4.39 4.45 1zdxA8 THR 114 HB -0.00 -0.02 0.07 -0.04 4.32 4.33 1zdxA8 THR 114 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.05 1zdxA8 ILE 115 H -0.02 0.29 0.11 -0.55 8.25 8.09 1zdxA8 ILE 115 HA -0.10 0.14 0.50 -0.75 4.18 3.96 1zdxA8 ILE 115 HB -0.01 -0.01 -0.09 -0.04 1.89 1.75 1zdxA8 ILE 115 HG12 -0.06 0.05 0.09 -0.04 1.49 1.53 1zdxA8 ILE 115 HG13 -0.02 -0.09 -0.47 -0.04 1.21 0.60 1zdxA8 ILE 115 HG23 -0.01 0.06 -0.20 -0.04 0.93 0.75 1zdxA8 ILE 115 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 1zdxA8 PRO 116 HA -0.01 0.07 0.50 -0.51 4.44 4.49 1zdxA8 PRO 116 HB2 0.04 -0.08 0.03 -0.04 2.28 2.23 1zdxA8 PRO 116 HB3 -0.05 0.07 0.10 -0.04 2.02 2.10 1zdxA8 PRO 116 HG2 -0.35 -0.08 0.12 -0.04 2.03 1.67 1zdxA8 PRO 116 HG3 -0.38 0.29 0.12 -0.04 2.03 2.01 1zdxA8 PRO 116 HD2 -0.30 0.11 0.17 -0.04 3.68 3.62 1zdxA8 PRO 116 HD3 -0.19 0.14 -0.04 -0.04 3.65 3.52 1zdxA8 GLN 117 H 0.03 0.15 0.16 -0.55 8.47 8.27 1zdxA8 GLN 117 HA 0.05 0.14 0.19 -0.75 4.36 3.99 1zdxA8 GLN 117 HB2 0.03 -0.06 0.10 -0.04 2.15 2.18 1zdxA8 GLN 117 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 1zdxA8 GLN 117 HG2 0.02 -0.02 0.09 -0.04 2.40 2.45 1zdxA8 GLN 117 HG3 0.02 -0.01 0.04 -0.04 2.39 2.41 1zdxA8 GLN 117 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 1zdxA8 GLN 117 HE22 0.01 0.12 -0.04 -0.04 7.69 7.74 1zdxA8 ALA 118 H 0.13 -0.04 -0.58 -0.55 8.40 7.36 1zdxA8 ALA 118 HA 0.07 0.09 0.61 -0.75 4.34 4.36 1zdxA8 ALA 118 HB3 0.19 -0.00 0.04 -0.04 1.41 1.60 1zdxA8 PHE 119 H 0.36 0.58 -0.11 -0.55 8.34 8.62 1zdxA8 PHE 119 HA 0.00 0.10 0.38 -0.75 4.62 4.35 1zdxA8 PHE 119 HB2 0.00 0.08 0.11 -0.04 3.15 3.30 1zdxA8 PHE 119 HB3 0.00 -0.05 0.15 -0.04 3.06 3.12 1zdxA8 PHE 119 HD2 0.00 -0.09 -0.05 -0.04 7.28 7.10 1zdxA8 PHE 119 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 1zdxA8 PHE 119 HZ 0.00 0.01 0.08 -0.04 7.32 7.37 1zdxA8 MET 120 H 0.09 0.47 -0.73 -0.55 8.47 7.75 1zdxA8 MET 120 HA 0.05 0.10 0.86 -0.75 4.52 4.78 1zdxA8 MET 120 HB2 0.05 0.12 -0.07 -0.04 2.15 2.21 1zdxA8 MET 120 HB3 0.03 0.10 -0.16 -0.04 2.03 1.96 1zdxA8 MET 120 HG2 0.07 -0.00 -0.71 -0.04 2.63 1.94 1zdxA8 MET 120 HG3 0.05 -0.07 -0.48 -0.04 2.56 2.02 1zdxA8 MET 120 HE3 0.02 0.07 -0.26 -0.04 2.10 1.89 1zdxA8 SER 121 H 0.02 0.85 0.29 -0.55 8.46 9.07 1zdxA8 SER 121 HA 0.01 0.12 0.85 -0.75 4.49 4.71 1zdxA8 SER 121 HB2 0.01 0.12 -0.15 -0.04 3.95 3.88 1zdxA8 SER 121 HB3 0.00 -0.06 -0.04 -0.04 3.93 3.79 1zdxA8 ASN 122 H 0.00 0.08 0.14 -0.55 8.53 8.20 1zdxA8 ASN 122 HA -0.00 0.01 0.30 -0.75 4.76 4.32 1zdxA8 ASN 122 HB2 -0.01 0.08 0.32 -0.04 2.88 3.24 1zdxA8 ASN 122 HB3 -0.01 -0.03 0.21 -0.04 2.79 2.92 1zdxA8 ASN 122 HD21 -0.01 0.04 0.01 -0.04 7.03 7.04 1zdxA8 ASN 122 HD22 -0.00 -0.02 -0.04 -0.04 7.74 7.64 1zdxA8 ARG 123 H -0.01 0.07 0.18 -0.55 8.46 8.15 1zdxA8 ARG 123 HA -0.00 0.16 0.67 -0.75 4.34 4.41 1zdxA8 ARG 123 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.93 1zdxA8 ARG 123 HB3 -0.01 0.02 -0.07 -0.04 1.80 1.71 1zdxA8 ARG 123 HG2 -0.00 -0.01 -0.05 -0.04 1.67 1.56 1zdxA8 ARG 123 HG3 -0.00 -0.02 0.01 -0.04 1.67 1.61 1zdxA8 ARG 123 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.16 1zdxA8 ARG 123 HD3 0.00 0.08 0.05 -0.04 3.22 3.31 1zdxA8 ALA 124 H -0.01 -0.02 0.01 -0.55 8.40 7.82 1zdxA8 ALA 124 HA -0.03 0.08 0.24 -0.75 4.34 3.88 1zdxA8 ALA 124 HB3 -0.01 0.05 0.08 -0.04 1.41 1.48 1zdxA8 ARG 125 H -0.03 0.14 -0.18 -0.55 8.46 7.83 1zdxA8 ARG 125 HA -0.05 0.27 0.48 -0.75 4.34 4.29 1zdxA8 ARG 125 HB2 -0.01 -0.11 -0.12 -0.04 1.90 1.62 1zdxA8 ARG 125 HB3 -0.01 -0.03 0.01 -0.04 1.80 1.73 1zdxA8 ARG 125 HG2 -0.01 0.01 0.01 -0.04 1.67 1.63 1zdxA8 ARG 125 HG3 -0.01 0.29 -0.44 -0.04 1.67 1.47 1zdxA8 ARG 125 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1zdxA8 ARG 125 HD3 -0.00 -0.04 -0.07 -0.04 3.22 3.07