============================================================================= 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 5.270 -9.406 -0.080 -99.200 -91.000 TYR 14 0.840 0.016 -5.892 -11.711 -99.200 -91.000 TYR 19 0.840 5.200 -2.807 -12.242 -99.200 -91.000 PHE 27 1.000 4.192 -9.990 4.261 -99.200 -91.000 HIS 79 0.900 -5.107 -10.712 -3.947 -99.200 -91.000 PHE 95 1.000 -13.117 6.967 -0.936 -99.200 -91.000 TYR 103 0.840 9.274 13.934 -2.205 -99.200 -91.000 TRP 109 1.040 9.062 2.993 1.547 -99.200 -91.000 TRP6 109 1.020 6.920 1.955 1.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zdvA10 GLY 25 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.60 1zdvA10 GLY 25 HA3 -0.00 -0.05 0.16 -0.51 4.01 3.60 1zdvA10 GLN 26 H 0.00 0.04 -0.03 -0.55 8.47 7.94 1zdvA10 GLN 26 HA 0.00 0.20 0.63 -0.75 4.36 4.44 1zdvA10 GLN 26 HB2 -0.00 -0.05 0.18 -0.04 2.15 2.24 1zdvA10 GLN 26 HB3 -0.00 0.02 0.01 -0.04 2.02 2.01 1zdvA10 GLN 26 HG2 -0.00 -0.05 -0.06 -0.04 2.40 2.25 1zdvA10 GLN 26 HG3 -0.00 0.11 0.05 -0.04 2.39 2.51 1zdvA10 GLN 26 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1zdvA10 GLN 26 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1zdvA10 GLU 27 H -0.00 0.12 0.13 -0.55 8.60 8.30 1zdvA10 GLU 27 HA 0.01 0.21 0.94 -0.75 4.29 4.70 1zdvA10 GLU 27 HB2 -0.00 0.03 0.08 -0.04 2.09 2.15 1zdvA10 GLU 27 HB3 -0.01 -0.04 0.20 -0.04 1.99 2.09 1zdvA10 GLU 27 HG2 -0.03 -0.02 0.06 -0.04 2.34 2.31 1zdvA10 GLU 27 HG3 -0.02 -0.07 0.06 -0.04 2.34 2.27 1zdvA10 LEU 28 H 0.01 0.16 0.08 -0.55 8.37 8.07 1zdvA10 LEU 28 HA -0.02 0.15 0.27 -0.75 4.35 3.99 1zdvA10 LEU 28 HB2 -0.00 0.00 0.12 -0.04 1.64 1.72 1zdvA10 LEU 28 HB3 -0.00 0.08 0.02 -0.04 1.64 1.71 1zdvA10 LEU 28 HG 0.01 -0.01 -0.02 -0.04 1.64 1.58 1zdvA10 LEU 28 HD13 0.01 0.02 -0.30 -0.04 0.93 0.61 1zdvA10 LEU 28 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 1zdvA10 PRO 29 HA -0.41 0.05 0.14 -0.51 4.44 3.71 1zdvA10 PRO 29 HB2 -0.34 0.09 -0.11 -0.04 2.28 1.88 1zdvA10 PRO 29 HB3 -0.43 -0.01 -0.07 -0.04 2.02 1.47 1zdvA10 PRO 29 HG2 -0.12 0.08 0.05 -0.04 2.03 2.00 1zdvA10 PRO 29 HG3 -0.12 -0.04 0.01 -0.04 2.03 1.84 1zdvA10 PRO 29 HD2 -0.06 0.17 -0.09 -0.04 3.68 3.66 1zdvA10 PRO 29 HD3 -0.07 -0.01 0.09 -0.04 3.65 3.62 1zdvA10 PRO 30 HA -0.08 0.16 0.77 -0.51 4.44 4.78 1zdvA10 PRO 30 HB2 -0.00 -0.03 0.06 -0.04 2.28 2.27 1zdvA10 PRO 30 HB3 0.00 0.05 0.14 -0.04 2.02 2.17 1zdvA10 PRO 30 HG2 0.06 -0.05 -0.04 -0.04 2.03 1.97 1zdvA10 PRO 30 HG3 0.13 0.07 0.05 -0.04 2.03 2.24 1zdvA10 PRO 30 HD2 -0.57 0.01 0.13 -0.04 3.68 3.22 1zdvA10 PRO 30 HD3 -0.00 0.30 0.20 -0.04 3.65 4.11 1zdvA10 GLY 31 H -0.48 0.15 -0.09 -0.55 8.43 7.46 1zdvA10 GLY 31 HA2 -0.23 0.14 0.48 -0.51 4.01 3.89 1zdvA10 GLY 31 HA3 -0.10 0.13 0.48 -0.51 4.01 4.01 1zdvA10 THR 32 H 0.05 0.24 -0.03 -0.55 8.28 7.98 1zdvA10 THR 32 HA 0.31 0.15 0.87 -0.75 4.39 4.97 1zdvA10 THR 32 HB 0.08 0.06 -0.03 -0.04 4.32 4.38 1zdvA10 THR 32 HG23 0.05 -0.04 -0.10 -0.04 1.22 1.09 1zdvA10 TYR 33 H 0.40 0.25 0.14 -0.55 8.29 8.53 1zdvA10 TYR 33 HA 0.09 0.13 0.38 -0.75 4.56 4.40 1zdvA10 TYR 33 HB2 0.06 0.05 0.08 -0.04 3.06 3.20 1zdvA10 TYR 33 HB3 0.26 0.06 -0.17 -0.04 2.98 3.09 1zdvA10 TYR 33 HD2 -0.06 0.02 -0.04 -0.04 7.15 7.03 1zdvA10 TYR 33 HE2 -0.29 0.05 -0.15 -0.04 6.85 6.41 1zdvA10 ARG 34 H -0.02 0.27 0.05 -0.55 8.46 8.21 1zdvA10 ARG 34 HA -0.19 0.22 0.90 -0.75 4.34 4.52 1zdvA10 ARG 34 HB2 -0.01 -0.12 -0.27 -0.04 1.90 1.47 1zdvA10 ARG 34 HB3 -0.01 0.05 0.02 -0.04 1.80 1.81 1zdvA10 ARG 34 HG2 -0.02 0.01 -0.69 -0.04 1.67 0.94 1zdvA10 ARG 34 HG3 0.01 -0.03 -0.20 -0.04 1.67 1.40 1zdvA10 ARG 34 HD2 -0.02 0.07 -0.52 -0.04 3.22 2.71 1zdvA10 ARG 34 HD3 0.01 0.08 -0.30 -0.04 3.22 2.97 1zdvA10 VAL 35 H -0.20 0.41 0.16 -0.55 8.24 8.06 1zdvA10 VAL 35 HA -0.07 0.22 0.75 -0.75 4.13 4.27 1zdvA10 VAL 35 HB -0.08 0.14 -0.30 -0.04 2.12 1.84 1zdvA10 VAL 35 HG13 -0.29 -0.00 -0.46 -0.04 0.97 0.18 1zdvA10 VAL 35 HG23 -0.43 -0.01 -0.37 -0.04 0.95 0.10 1zdvA10 ASP 36 H 0.02 0.38 0.21 -0.55 8.40 8.46 1zdvA10 ASP 36 HA 0.20 0.13 0.81 -0.75 4.63 5.01 1zdvA10 ASP 36 HB2 0.07 0.06 0.20 -0.04 2.71 3.01 1zdvA10 ASP 36 HB3 0.22 0.02 -0.01 -0.04 2.70 2.89 1zdvA10 ILE 37 H 0.19 0.73 0.44 -0.55 8.25 9.05 1zdvA10 ILE 37 HA 0.09 0.08 0.87 -0.75 4.18 4.47 1zdvA10 ILE 37 HB -0.03 -0.11 0.26 -0.04 1.89 1.97 1zdvA10 ILE 37 HG12 0.02 -0.01 -0.02 -0.04 1.49 1.44 1zdvA10 ILE 37 HG13 0.02 0.06 -0.05 -0.04 1.21 1.20 1zdvA10 ILE 37 HG23 -0.00 0.01 -0.04 -0.04 0.93 0.85 1zdvA10 ILE 37 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 1zdvA10 TYR 38 H 0.14 0.78 0.34 -0.55 8.29 8.99 1zdvA10 TYR 38 HA 0.05 0.18 0.88 -0.75 4.56 4.91 1zdvA10 TYR 38 HB2 0.03 0.04 -0.23 -0.04 3.06 2.85 1zdvA10 TYR 38 HB3 -0.01 -0.11 0.06 -0.04 2.98 2.87 1zdvA10 TYR 38 HD2 0.07 -0.06 -0.28 -0.04 7.15 6.83 1zdvA10 TYR 38 HE2 0.01 0.03 -0.20 -0.04 6.85 6.64 1zdvA10 LEU 39 H -0.09 0.83 0.33 -0.55 8.37 8.89 1zdvA10 LEU 39 HA 0.04 0.15 0.96 -0.75 4.35 4.75 1zdvA10 LEU 39 HB2 -0.02 -0.06 -0.12 -0.04 1.64 1.40 1zdvA10 LEU 39 HB3 -0.06 0.13 0.08 -0.04 1.64 1.75 1zdvA10 LEU 39 HG 0.01 -0.12 -0.16 -0.04 1.64 1.33 1zdvA10 LEU 39 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.71 1zdvA10 LEU 39 HD23 -0.01 0.08 -0.18 -0.04 0.89 0.73 1zdvA10 ASN 40 H 0.05 0.53 0.30 -0.55 8.53 8.86 1zdvA10 ASN 40 HA 0.05 -0.02 0.36 -0.75 4.76 4.40 1zdvA10 ASN 40 HB2 0.02 0.18 -0.04 -0.04 2.88 2.99 1zdvA10 ASN 40 HB3 0.03 0.00 0.21 -0.04 2.79 2.99 1zdvA10 ASN 40 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 1zdvA10 ASN 40 HD22 0.03 0.40 0.10 -0.04 7.74 8.23 1zdvA10 ASN 41 H 0.14 0.06 -0.33 -0.55 8.53 7.86 1zdvA10 ASN 41 HA 0.32 -0.05 0.16 -0.75 4.76 4.43 1zdvA10 ASN 41 HB2 0.08 0.12 -0.09 -0.04 2.88 2.95 1zdvA10 ASN 41 HB3 0.11 -0.00 0.18 -0.04 2.79 3.04 1zdvA10 ASN 41 HD21 0.06 -0.02 -0.18 -0.04 7.03 6.86 1zdvA10 ASN 41 HD22 0.04 -0.01 -0.06 -0.04 7.74 7.67 1zdvA10 GLY 42 H 0.11 0.08 -0.31 -0.55 8.43 7.76 1zdvA10 GLY 42 HA2 -0.02 0.01 0.46 -0.51 4.01 3.95 1zdvA10 GLY 42 HA3 -0.06 0.16 0.32 -0.51 4.01 3.92 1zdvA10 TYR 43 H -0.28 0.12 0.10 -0.55 8.29 7.68 1zdvA10 TYR 43 HA -1.16 0.06 0.67 -0.75 4.56 3.37 1zdvA10 TYR 43 HB2 -0.56 -0.04 0.08 -0.04 3.06 2.50 1zdvA10 TYR 43 HB3 -0.26 -0.00 0.13 -0.04 2.98 2.81 1zdvA10 TYR 43 HD2 -0.14 0.02 -0.02 -0.04 7.15 6.97 1zdvA10 TYR 43 HE2 -0.03 -0.04 -0.09 -0.04 6.85 6.64 1zdvA10 MET 44 H -0.54 0.60 0.34 -0.55 8.47 8.32 1zdvA10 MET 44 HA -0.46 0.20 0.87 -0.75 4.52 4.38 1zdvA10 MET 44 HB2 -0.23 -0.05 0.12 -0.04 2.15 1.95 1zdvA10 MET 44 HB3 -0.24 0.01 0.09 -0.04 2.03 1.85 1zdvA10 MET 44 HG2 -0.21 0.00 -0.08 -0.04 2.63 2.30 1zdvA10 MET 44 HG3 -0.13 -0.06 -0.02 -0.04 2.56 2.30 1zdvA10 MET 44 HE3 -0.11 0.02 -0.02 -0.04 2.10 1.96 1zdvA10 ALA 45 H -0.29 0.14 0.26 -0.55 8.40 7.96 1zdvA10 ALA 45 HA -0.21 0.20 0.80 -0.75 4.34 4.37 1zdvA10 ALA 45 HB3 -0.12 0.01 -0.01 -0.04 1.41 1.25 1zdvA10 THR 46 H 0.06 0.19 0.10 -0.55 8.28 8.09 1zdvA10 THR 46 HA 0.09 0.38 1.12 -0.75 4.39 5.23 1zdvA10 THR 46 HB 0.10 -0.02 0.15 -0.04 4.32 4.51 1zdvA10 THR 46 HG23 0.03 -0.01 -0.24 -0.04 1.22 0.95 1zdvA10 ARG 47 H 0.03 0.36 0.23 -0.55 8.46 8.53 1zdvA10 ARG 47 HA 0.07 0.15 0.76 -0.75 4.34 4.56 1zdvA10 ARG 47 HB2 0.16 0.06 0.01 -0.04 1.90 2.08 1zdvA10 ARG 47 HB3 0.21 -0.05 0.19 -0.04 1.80 2.11 1zdvA10 ARG 47 HG2 0.04 -0.18 -0.48 -0.04 1.67 1.01 1zdvA10 ARG 47 HG3 0.05 -0.01 -0.05 -0.04 1.67 1.62 1zdvA10 ARG 47 HD2 0.10 -0.00 0.04 -0.04 3.22 3.32 1zdvA10 ARG 47 HD3 0.07 0.16 0.13 -0.04 3.22 3.54 1zdvA10 ASP 48 H 0.11 0.10 0.18 -0.55 8.40 8.24 1zdvA10 ASP 48 HA -0.01 0.13 0.51 -0.75 4.63 4.51 1zdvA10 ASP 48 HB2 0.01 0.04 0.11 -0.04 2.71 2.84 1zdvA10 ASP 48 HB3 -0.00 0.02 0.17 -0.04 2.70 2.85 1zdvA10 VAL 49 H 0.01 0.39 0.14 -0.55 8.24 8.23 1zdvA10 VAL 49 HA 0.15 0.16 0.76 -0.75 4.13 4.44 1zdvA10 VAL 49 HB -0.15 0.02 0.14 -0.04 2.12 2.08 1zdvA10 VAL 49 HG13 0.18 0.00 -0.02 -0.04 0.97 1.09 1zdvA10 VAL 49 HG23 -0.01 0.06 -0.21 -0.04 0.95 0.74 1zdvA10 THR 50 H -0.04 0.11 0.05 -0.55 8.28 7.85 1zdvA10 THR 50 HA 0.25 0.13 0.58 -0.75 4.39 4.59 1zdvA10 THR 50 HB -0.10 -0.03 0.15 -0.04 4.32 4.29 1zdvA10 THR 50 HG23 -0.02 0.04 -0.11 -0.04 1.22 1.09 1zdvA10 PHE 51 H 0.21 0.70 0.42 -0.55 8.34 9.11 1zdvA10 PHE 51 HA 0.02 0.23 0.98 -0.75 4.62 5.09 1zdvA10 PHE 51 HB2 -0.00 -0.02 -0.34 -0.04 3.15 2.75 1zdvA10 PHE 51 HB3 0.08 -0.00 -0.35 -0.04 3.06 2.74 1zdvA10 PHE 51 HD2 0.02 0.04 -0.05 -0.04 7.28 7.24 1zdvA10 PHE 51 HE2 -0.09 -0.04 -0.30 -0.04 7.38 6.91 1zdvA10 PHE 51 HZ -0.28 0.05 -0.11 -0.04 7.32 6.94 1zdvA10 ASN 52 H 0.05 0.61 0.31 -0.55 8.53 8.95 1zdvA10 ASN 52 HA -0.17 0.06 0.60 -0.75 4.76 4.51 1zdvA10 ASN 52 HB2 -0.05 0.00 0.07 -0.04 2.88 2.86 1zdvA10 ASN 52 HB3 -0.10 0.06 -0.03 -0.04 2.79 2.68 1zdvA10 ASN 52 HD21 -0.05 0.04 -0.39 -0.04 7.03 6.59 1zdvA10 ASN 52 HD22 -0.00 0.02 -0.21 -0.04 7.74 7.51 1zdvA10 THR 53 H -0.05 0.12 0.10 -0.55 8.28 7.90 1zdvA10 THR 53 HA -0.01 -0.01 0.01 -0.75 4.39 3.63 1zdvA10 THR 53 HB -0.01 0.09 -0.01 -0.04 4.32 4.35 1zdvA10 THR 53 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.13 1zdvA10 GLY 54 H 0.01 0.50 -0.01 -0.55 8.43 8.39 1zdvA10 GLY 54 HA2 0.01 0.05 0.53 -0.51 4.01 4.09 1zdvA10 GLY 54 HA3 0.02 -0.04 0.33 -0.51 4.01 3.81 1zdvA10 ASP 55 H 0.02 0.18 -0.02 -0.55 8.40 8.04 1zdvA10 ASP 55 HA 0.01 0.11 0.70 -0.75 4.63 4.69 1zdvA10 ASP 55 HB2 0.01 0.02 -0.23 -0.04 2.71 2.47 1zdvA10 ASP 55 HB3 0.01 -0.05 0.10 -0.04 2.70 2.72 1zdvA10 SER 56 H 0.02 0.36 0.15 -0.55 8.46 8.44 1zdvA10 SER 56 HA 0.02 0.09 0.27 -0.75 4.49 4.12 1zdvA10 SER 56 HB2 0.04 0.14 -0.44 -0.04 3.95 3.65 1zdvA10 SER 56 HB3 0.04 -0.12 0.09 -0.04 3.93 3.89 1zdvA10 GLU 57 H 0.02 0.19 0.14 -0.55 8.60 8.40 1zdvA10 GLU 57 HA 0.00 0.09 0.47 -0.75 4.29 4.11 1zdvA10 GLU 57 HB2 -0.00 0.02 0.18 -0.04 2.09 2.24 1zdvA10 GLU 57 HB3 0.01 -0.09 0.22 -0.04 1.99 2.09 1zdvA10 GLU 57 HG2 -0.03 -0.00 0.05 -0.04 2.34 2.31 1zdvA10 GLU 57 HG3 -0.01 0.18 -0.13 -0.04 2.34 2.34 1zdvA10 GLN 58 H 0.02 0.09 -0.08 -0.55 8.47 7.95 1zdvA10 GLN 58 HA 0.01 0.13 0.15 -0.75 4.36 3.90 1zdvA10 GLN 58 HB2 0.05 -0.00 -0.01 -0.04 2.15 2.15 1zdvA10 GLN 58 HB3 0.04 -0.02 0.13 -0.04 2.02 2.13 1zdvA10 GLN 58 HG2 0.01 0.30 -0.19 -0.04 2.40 2.48 1zdvA10 GLN 58 HG3 0.02 -0.12 0.03 -0.04 2.39 2.28 1zdvA10 GLN 58 HE21 0.04 -0.12 0.13 -0.04 6.97 6.98 1zdvA10 GLN 58 HE22 0.01 -0.05 0.08 -0.04 7.69 7.69 1zdvA10 GLY 59 H 0.02 0.41 -1.10 -0.55 8.43 7.21 1zdvA10 GLY 59 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 1zdvA10 GLY 59 HA3 0.01 0.07 0.45 -0.51 4.01 4.03 1zdvA10 ILE 60 H 0.03 0.58 -0.80 -0.55 8.25 7.52 1zdvA10 ILE 60 HA 0.03 0.15 0.13 -0.75 4.18 3.74 1zdvA10 ILE 60 HB 0.16 0.03 -0.29 -0.04 1.89 1.75 1zdvA10 ILE 60 HG12 0.07 0.19 -0.05 -0.04 1.49 1.66 1zdvA10 ILE 60 HG13 0.18 -0.04 -0.25 -0.04 1.21 1.07 1zdvA10 ILE 60 HG23 -0.08 -0.02 -0.25 -0.04 0.93 0.54 1zdvA10 ILE 60 HD13 0.14 -0.04 -0.13 -0.04 0.88 0.81 1zdvA10 VAL 61 H 0.09 0.69 0.23 -0.55 8.24 8.70 1zdvA10 VAL 61 HA 0.10 0.11 0.68 -0.75 4.13 4.27 1zdvA10 VAL 61 HB 0.07 0.07 0.03 -0.04 2.12 2.24 1zdvA10 VAL 61 HG13 0.05 -0.01 -0.24 -0.04 0.97 0.73 1zdvA10 VAL 61 HG23 0.05 0.02 -0.09 -0.04 0.95 0.88 1zdvA10 PRO 62 HA 0.23 0.22 0.62 -0.51 4.44 5.01 1zdvA10 PRO 62 HB2 0.16 0.11 -0.17 -0.04 2.28 2.35 1zdvA10 PRO 62 HB3 0.14 0.01 -0.08 -0.04 2.02 2.05 1zdvA10 PRO 62 HG2 0.10 0.02 -0.09 -0.04 2.03 2.02 1zdvA10 PRO 62 HG3 0.09 0.02 -0.05 -0.04 2.03 2.05 1zdvA10 PRO 62 HD2 0.09 0.05 0.18 -0.04 3.68 3.96 1zdvA10 PRO 62 HD3 0.09 0.11 0.04 -0.04 3.65 3.86 1zdvA10 CYS 63 H 0.13 0.63 0.21 -0.55 8.50 8.92 1zdvA10 CYS 63 HA 0.10 0.04 0.64 -0.75 4.58 4.60 1zdvA10 CYS 63 HB2 -0.01 0.04 0.10 -0.04 2.97 3.06 1zdvA10 CYS 63 HB3 -0.05 -0.05 0.22 -0.04 2.97 3.05 1zdvA10 LEU 64 H 0.15 0.34 0.13 -0.55 8.37 8.44 1zdvA10 LEU 64 HA 0.30 0.06 0.63 -0.75 4.35 4.58 1zdvA10 LEU 64 HB2 0.08 0.10 0.07 -0.04 1.64 1.85 1zdvA10 LEU 64 HB3 0.07 -0.03 -0.00 -0.04 1.64 1.63 1zdvA10 LEU 64 HG 0.12 0.10 -0.39 -0.04 1.64 1.42 1zdvA10 LEU 64 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.86 1zdvA10 LEU 64 HD23 0.14 0.04 -0.12 -0.04 0.89 0.90 1zdvA10 THR 65 H 0.19 0.07 0.06 -0.55 8.28 8.05 1zdvA10 THR 65 HA 0.11 0.52 0.97 -0.75 4.39 5.24 1zdvA10 THR 65 HB 0.14 -0.03 0.03 -0.04 4.32 4.41 1zdvA10 THR 65 HG23 0.39 0.07 -0.48 -0.04 1.22 1.16 1zdvA10 ARG 66 H 0.04 0.37 0.21 -0.55 8.46 8.52 1zdvA10 ARG 66 HA 0.00 0.08 0.34 -0.75 4.34 4.01 1zdvA10 ARG 66 HB2 0.01 0.02 0.14 -0.04 1.90 2.03 1zdvA10 ARG 66 HB3 0.01 -0.02 0.07 -0.04 1.80 1.81 1zdvA10 ARG 66 HG2 0.02 -0.05 0.12 -0.04 1.67 1.72 1zdvA10 ARG 66 HG3 0.03 0.08 0.18 -0.04 1.67 1.91 1zdvA10 ARG 66 HD2 0.01 -0.06 -0.05 -0.04 3.22 3.07 1zdvA10 ARG 66 HD3 0.02 0.14 0.03 -0.04 3.22 3.36 1zdvA10 ALA 67 H -0.01 0.23 -0.10 -0.55 8.40 7.97 1zdvA10 ALA 67 HA -0.02 0.09 0.45 -0.75 4.34 4.11 1zdvA10 ALA 67 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 1zdvA10 GLN 68 H -0.17 0.02 -0.25 -0.55 8.47 7.53 1zdvA10 GLN 68 HA -0.34 0.10 0.44 -0.75 4.36 3.80 1zdvA10 GLN 68 HB2 -0.48 -0.14 0.14 -0.04 2.15 1.63 1zdvA10 GLN 68 HB3 -0.27 0.07 0.05 -0.04 2.02 1.82 1zdvA10 GLN 68 HG2 -1.51 0.07 0.03 -0.04 2.40 0.95 1zdvA10 GLN 68 HG3 -0.61 0.03 0.04 -0.04 2.39 1.81 1zdvA10 GLN 68 HE21 -1.00 -0.09 -0.14 -0.04 6.97 5.70 1zdvA10 GLN 68 HE22 -0.73 0.03 -0.01 -0.04 7.69 6.94 1zdvA10 LEU 69 H -0.07 0.72 -0.10 -0.55 8.37 8.37 1zdvA10 LEU 69 HA -0.05 0.02 0.27 -0.75 4.35 3.84 1zdvA10 LEU 69 HB2 -0.02 0.10 0.07 -0.04 1.64 1.75 1zdvA10 LEU 69 HB3 -0.02 -0.03 -0.08 -0.04 1.64 1.47 1zdvA10 LEU 69 HG 0.01 0.02 -0.19 -0.04 1.64 1.44 1zdvA10 LEU 69 HD13 0.00 0.01 -0.20 -0.04 0.93 0.70 1zdvA10 LEU 69 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 1zdvA10 ALA 70 H -0.05 0.55 -0.13 -0.55 8.40 8.23 1zdvA10 ALA 70 HA -0.03 0.16 0.56 -0.75 4.34 4.28 1zdvA10 ALA 70 HB3 -0.03 -0.01 0.17 -0.04 1.41 1.50 1zdvA10 SER 71 H -0.10 0.36 -0.32 -0.55 8.46 7.86 1zdvA10 SER 71 HA -0.09 0.00 0.44 -0.75 4.49 4.09 1zdvA10 SER 71 HB2 -0.14 0.07 0.20 -0.04 3.95 4.04 1zdvA10 SER 71 HB3 -0.17 0.08 0.15 -0.04 3.93 3.95 1zdvA10 MET 72 H -0.09 0.30 -0.36 -0.55 8.47 7.77 1zdvA10 MET 72 HA -0.10 0.11 0.75 -0.75 4.52 4.52 1zdvA10 MET 72 HB2 -0.05 0.04 -0.04 -0.04 2.15 2.06 1zdvA10 MET 72 HB3 -0.07 -0.06 0.07 -0.04 2.03 1.94 1zdvA10 MET 72 HG2 -0.08 0.10 -0.02 -0.04 2.63 2.59 1zdvA10 MET 72 HG3 -0.06 -0.09 -0.07 -0.04 2.56 2.30 1zdvA10 MET 72 HE3 -0.13 -0.01 -0.10 -0.04 2.10 1.82 1zdvA10 GLY 73 H -0.05 0.25 -0.29 -0.55 8.43 7.80 1zdvA10 GLY 73 HA2 -0.03 0.11 0.27 -0.51 4.01 3.85 1zdvA10 GLY 73 HA3 -0.03 0.09 0.50 -0.51 4.01 4.06 1zdvA10 LEU 74 H -0.02 0.39 0.08 -0.55 8.37 8.27 1zdvA10 LEU 74 HA 0.03 0.17 0.56 -0.75 4.35 4.36 1zdvA10 LEU 74 HB2 0.00 0.02 -0.09 -0.04 1.64 1.52 1zdvA10 LEU 74 HB3 -0.01 -0.09 -0.36 -0.04 1.64 1.15 1zdvA10 LEU 74 HG 0.04 -0.03 -0.65 -0.04 1.64 0.95 1zdvA10 LEU 74 HD13 0.02 0.02 -0.06 -0.04 0.93 0.86 1zdvA10 LEU 74 HD23 -0.01 -0.03 -0.25 -0.04 0.89 0.57 1zdvA10 ASN 75 H 0.07 0.83 0.14 -0.55 8.53 9.01 1zdvA10 ASN 75 HA 0.03 0.13 0.54 -0.75 4.76 4.70 1zdvA10 ASN 75 HB2 0.04 0.06 -0.67 -0.04 2.88 2.27 1zdvA10 ASN 75 HB3 0.10 -0.02 -0.22 -0.04 2.79 2.61 1zdvA10 ASN 75 HD21 0.03 0.09 -0.17 -0.04 7.03 6.93 1zdvA10 ASN 75 HD22 0.02 0.02 -0.16 -0.04 7.74 7.59 1zdvA10 THR 76 H 0.02 0.54 -0.12 -0.55 8.28 8.16 1zdvA10 THR 76 HA 0.01 0.02 0.40 -0.75 4.39 4.07 1zdvA10 THR 76 HB 0.01 -0.06 0.01 -0.04 4.32 4.24 1zdvA10 THR 76 HG23 -0.00 0.02 0.04 -0.04 1.22 1.24 1zdvA10 ALA 77 H 0.03 0.15 -0.46 -0.55 8.40 7.57 1zdvA10 ALA 77 HA 0.03 0.17 0.52 -0.75 4.34 4.31 1zdvA10 ALA 77 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 1zdvA10 SER 78 H 0.08 0.41 -0.56 -0.55 8.46 7.84 1zdvA10 SER 78 HA 0.10 0.13 0.64 -0.75 4.49 4.61 1zdvA10 SER 78 HB2 0.13 -0.09 0.06 -0.04 3.95 4.01 1zdvA10 SER 78 HB3 0.38 0.00 0.12 -0.04 3.93 4.40 1zdvA10 VAL 79 H 0.07 0.23 -0.04 -0.55 8.24 7.95 1zdvA10 VAL 79 HA 0.03 0.05 0.41 -0.75 4.13 3.87 1zdvA10 VAL 79 HB -0.15 0.13 -0.01 -0.04 2.12 2.05 1zdvA10 VAL 79 HG13 -0.55 -0.01 -0.03 -0.04 0.97 0.35 1zdvA10 VAL 79 HG23 -0.07 -0.02 0.06 -0.04 0.95 0.87 1zdvA10 ALA 80 H 0.03 0.15 0.24 -0.55 8.40 8.28 1zdvA10 ALA 80 HA 0.02 0.06 0.62 -0.75 4.34 4.28 1zdvA10 ALA 80 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 1zdvA10 GLY 81 H 0.01 0.14 0.02 -0.55 8.43 8.06 1zdvA10 GLY 81 HA2 0.00 0.02 0.34 -0.51 4.01 3.87 1zdvA10 GLY 81 HA3 -0.01 0.23 0.73 -0.51 4.01 4.44 1zdvA10 MET 82 H -0.01 0.41 -0.39 -0.55 8.47 7.93 1zdvA10 MET 82 HA 0.00 0.01 0.39 -0.75 4.52 4.17 1zdvA10 MET 82 HB2 -0.02 0.01 0.11 -0.04 2.15 2.22 1zdvA10 MET 82 HB3 -0.00 0.32 0.18 -0.04 2.03 2.48 1zdvA10 MET 82 HG2 0.01 -0.03 0.03 -0.04 2.63 2.59 1zdvA10 MET 82 HG3 0.00 -0.03 0.10 -0.04 2.56 2.59 1zdvA10 MET 82 HE3 -0.03 0.01 -0.02 -0.04 2.10 2.02 1zdvA10 ASN 83 H 0.01 0.17 -0.26 -0.55 8.53 7.90 1zdvA10 ASN 83 HA 0.01 0.07 0.23 -0.75 4.76 4.32 1zdvA10 ASN 83 HB2 0.01 -0.07 -0.04 -0.04 2.88 2.74 1zdvA10 ASN 83 HB3 0.01 0.01 0.10 -0.04 2.79 2.87 1zdvA10 ASN 83 HD21 0.01 -0.24 0.04 -0.04 7.03 6.80 1zdvA10 ASN 83 HD22 0.02 0.47 0.04 -0.04 7.74 8.23 1zdvA10 LEU 84 H 0.01 0.23 -0.70 -0.55 8.37 7.36 1zdvA10 LEU 84 HA 0.01 0.13 0.81 -0.75 4.35 4.55 1zdvA10 LEU 84 HB2 0.01 0.10 0.06 -0.04 1.64 1.77 1zdvA10 LEU 84 HB3 0.01 -0.04 0.06 -0.04 1.64 1.62 1zdvA10 LEU 84 HG 0.01 -0.19 -0.14 -0.04 1.64 1.28 1zdvA10 LEU 84 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 1zdvA10 LEU 84 HD23 0.01 0.03 -0.22 -0.04 0.89 0.67 1zdvA10 LEU 85 H 0.01 0.09 0.09 -0.55 8.37 8.02 1zdvA10 LEU 85 HA 0.01 -0.02 0.41 -0.75 4.35 4.00 1zdvA10 LEU 85 HB2 0.01 0.18 0.21 -0.04 1.64 2.00 1zdvA10 LEU 85 HB3 0.02 0.01 0.10 -0.04 1.64 1.73 1zdvA10 LEU 85 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 1zdvA10 LEU 85 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 1zdvA10 LEU 85 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 1zdvA10 ALA 86 H 0.02 0.04 0.13 -0.55 8.40 8.04 1zdvA10 ALA 86 HA 0.01 0.19 0.68 -0.75 4.34 4.47 1zdvA10 ALA 86 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 1zdvA10 ASP 87 H 0.02 0.14 0.09 -0.55 8.40 8.10 1zdvA10 ASP 87 HA 0.02 0.22 0.20 -0.75 4.63 4.31 1zdvA10 ASP 87 HB2 0.01 0.12 0.07 -0.04 2.71 2.87 1zdvA10 ASP 87 HB3 0.01 -0.01 0.06 -0.04 2.70 2.71 1zdvA10 ASP 88 H 0.04 0.10 -0.13 -0.55 8.40 7.86 1zdvA10 ASP 88 HA 0.10 0.05 0.71 -0.75 4.63 4.74 1zdvA10 ASP 88 HB2 0.07 -0.03 -0.03 -0.04 2.71 2.68 1zdvA10 ASP 88 HB3 0.08 0.07 0.08 -0.04 2.70 2.88 1zdvA10 ALA 89 H 0.05 0.30 -0.70 -0.55 8.40 7.50 1zdvA10 ALA 89 HA 0.05 0.12 0.46 -0.75 4.34 4.21 1zdvA10 ALA 89 HB3 0.03 0.01 -0.05 -0.04 1.41 1.37 1zdvA10 CYS 90 H 0.05 0.13 0.10 -0.55 8.50 8.23 1zdvA10 CYS 90 HA 0.10 0.03 0.46 -0.75 4.58 4.42 1zdvA10 CYS 90 HB2 0.03 -0.02 0.17 -0.04 2.97 3.11 1zdvA10 CYS 90 HB3 0.05 0.07 0.03 -0.04 2.97 3.09 1zdvA10 VAL 91 H 0.07 0.63 0.43 -0.55 8.24 8.82 1zdvA10 VAL 91 HA 0.03 0.12 0.82 -0.75 4.13 4.34 1zdvA10 VAL 91 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 1zdvA10 VAL 91 HG13 0.03 -0.04 0.01 -0.04 0.97 0.93 1zdvA10 VAL 91 HG23 0.02 0.06 -0.13 -0.04 0.95 0.85 1zdvA10 PRO 92 HA 0.03 0.13 0.62 -0.51 4.44 4.71 1zdvA10 PRO 92 HB2 0.00 -0.22 -0.10 -0.04 2.28 1.92 1zdvA10 PRO 92 HB3 0.01 0.10 0.07 -0.04 2.02 2.17 1zdvA10 PRO 92 HG2 -0.01 -0.06 0.00 -0.04 2.03 1.92 1zdvA10 PRO 92 HG3 0.00 0.09 0.02 -0.04 2.03 2.10 1zdvA10 PRO 92 HD2 0.00 0.07 0.21 -0.04 3.68 3.93 1zdvA10 PRO 92 HD3 0.01 0.21 0.16 -0.04 3.65 3.99 1zdvA10 LEU 93 H 0.02 0.10 0.13 -0.55 8.37 8.07 1zdvA10 LEU 93 HA -0.02 0.24 0.83 -0.75 4.35 4.65 1zdvA10 LEU 93 HB2 0.02 0.05 0.01 -0.04 1.64 1.69 1zdvA10 LEU 93 HB3 0.02 -0.04 0.03 -0.04 1.64 1.62 1zdvA10 LEU 93 HG -0.01 0.02 -0.17 -0.04 1.64 1.44 1zdvA10 LEU 93 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.81 1zdvA10 LEU 93 HD23 0.02 0.01 -0.13 -0.04 0.89 0.76 1zdvA10 THR 94 H 0.01 0.05 0.11 -0.55 8.28 7.91 1zdvA10 THR 94 HA -0.01 0.30 0.06 -0.75 4.39 3.98 1zdvA10 THR 94 HB 0.02 -0.14 0.19 -0.04 4.32 4.35 1zdvA10 THR 94 HG23 0.01 -0.03 0.00 -0.04 1.22 1.16 1zdvA10 THR 95 H -0.01 -0.15 -0.46 -0.55 8.28 7.11 1zdvA10 THR 95 HA -0.01 0.10 0.46 -0.75 4.39 4.19 1zdvA10 THR 95 HB -0.01 -0.03 -0.04 -0.04 4.32 4.20 1zdvA10 THR 95 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.11 1zdvA10 MET 96 H -0.04 0.05 -0.33 -0.55 8.47 7.60 1zdvA10 MET 96 HA -0.05 0.02 0.31 -0.75 4.52 4.04 1zdvA10 MET 96 HB2 -0.04 -0.04 0.08 -0.04 2.15 2.11 1zdvA10 MET 96 HB3 -0.07 0.10 0.14 -0.04 2.03 2.15 1zdvA10 MET 96 HG2 -0.06 -0.03 -0.01 -0.04 2.63 2.50 1zdvA10 MET 96 HG3 -0.12 -0.01 -0.18 -0.04 2.56 2.21 1zdvA10 MET 96 HE3 -0.01 -0.01 -0.09 -0.04 2.10 1.94 1zdvA10 VAL 97 H -0.12 0.42 -0.02 -0.55 8.24 7.97 1zdvA10 VAL 97 HA -0.51 0.02 0.46 -0.75 4.13 3.35 1zdvA10 VAL 97 HB -0.15 0.02 -0.04 -0.04 2.12 1.91 1zdvA10 VAL 97 HG13 -0.62 0.03 0.00 -0.04 0.97 0.35 1zdvA10 VAL 97 HG23 -0.18 0.01 0.01 -0.04 0.95 0.75 1zdvA10 GLN 98 H -0.39 0.09 0.16 -0.55 8.47 7.78 1zdvA10 GLN 98 HA 0.01 0.13 0.60 -0.75 4.36 4.34 1zdvA10 GLN 98 HB2 0.10 0.07 0.11 -0.04 2.15 2.39 1zdvA10 GLN 98 HB3 0.32 -0.03 0.15 -0.04 2.02 2.42 1zdvA10 GLN 98 HG2 0.10 0.02 -0.18 -0.04 2.40 2.30 1zdvA10 GLN 98 HG3 0.12 0.01 -0.00 -0.04 2.39 2.48 1zdvA10 GLN 98 HE21 0.26 -0.00 -0.32 -0.04 6.97 6.87 1zdvA10 GLN 98 HE22 0.21 -0.07 -0.06 -0.04 7.69 7.73 1zdvA10 ASP 99 H 0.03 0.21 0.15 -0.55 8.40 8.25 1zdvA10 ASP 99 HA 0.04 0.02 0.36 -0.75 4.63 4.29 1zdvA10 ASP 99 HB2 0.07 -0.04 -0.11 -0.04 2.71 2.59 1zdvA10 ASP 99 HB3 0.10 0.10 0.00 -0.04 2.70 2.85 1zdvA10 ALA 100 H 0.03 0.41 -0.88 -0.55 8.40 7.42 1zdvA10 ALA 100 HA 0.04 -0.01 0.26 -0.75 4.34 3.88 1zdvA10 ALA 100 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 1zdvA10 THR 101 H 0.04 0.54 0.38 -0.55 8.28 8.69 1zdvA10 THR 101 HA 0.04 0.11 0.85 -0.75 4.39 4.64 1zdvA10 THR 101 HB 0.06 -0.01 0.02 -0.04 4.32 4.35 1zdvA10 THR 101 HG23 0.04 0.07 -0.19 -0.04 1.22 1.10 1zdvA10 ALA 102 H 0.06 0.37 0.27 -0.55 8.40 8.55 1zdvA10 ALA 102 HA 0.04 0.21 0.73 -0.75 4.34 4.57 1zdvA10 ALA 102 HB3 0.05 0.01 0.08 -0.04 1.41 1.52 1zdvA10 HIS 103 H 0.02 0.84 0.27 -0.55 8.41 9.00 1zdvA10 HIS 103 HA 0.02 0.09 0.47 -0.75 4.63 4.45 1zdvA10 HIS 103 HB2 0.01 0.03 0.14 -0.04 3.26 3.40 1zdvA10 HIS 103 HB3 0.02 -0.00 -0.20 -0.04 3.20 2.98 1zdvA10 HIS 103 HD2 0.00 0.08 -0.74 -0.04 6.97 6.26 1zdvA10 HIS 103 HE1 -0.00 0.02 -0.09 -0.04 7.75 7.64 1zdvA10 LEU 104 H 0.17 0.22 0.12 -0.55 8.37 8.33 1zdvA10 LEU 104 HA 0.03 0.24 0.96 -0.75 4.35 4.82 1zdvA10 LEU 104 HB2 -0.19 0.05 -0.04 -0.04 1.64 1.42 1zdvA10 LEU 104 HB3 -0.03 -0.01 0.11 -0.04 1.64 1.67 1zdvA10 LEU 104 HG -0.10 -0.10 -0.14 -0.04 1.64 1.26 1zdvA10 LEU 104 HD13 -0.21 0.01 -0.36 -0.04 0.93 0.33 1zdvA10 LEU 104 HD23 -0.62 0.02 -0.11 -0.04 0.89 0.13 1zdvA10 ASP 105 H 0.06 0.73 0.21 -0.55 8.40 8.85 1zdvA10 ASP 105 HA 0.12 0.16 0.89 -0.75 4.63 5.05 1zdvA10 ASP 105 HB2 0.10 0.06 0.06 -0.04 2.71 2.89 1zdvA10 ASP 105 HB3 0.04 -0.05 0.18 -0.04 2.70 2.83 1zdvA10 VAL 106 H 0.03 0.37 -0.00 -0.55 8.24 8.09 1zdvA10 VAL 106 HA 0.04 0.11 0.53 -0.75 4.13 4.05 1zdvA10 VAL 106 HB -0.03 0.04 0.04 -0.04 2.12 2.14 1zdvA10 VAL 106 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 1zdvA10 VAL 106 HG23 -0.00 0.02 0.01 -0.04 0.95 0.94 1zdvA10 GLY 107 H 0.03 0.06 -0.12 -0.55 8.43 7.86 1zdvA10 GLY 107 HA2 0.03 0.16 0.26 -0.51 4.01 3.94 1zdvA10 GLY 107 HA3 0.02 0.04 0.26 -0.51 4.01 3.82 1zdvA10 GLN 108 H 0.03 -0.05 -0.38 -0.55 8.47 7.53 1zdvA10 GLN 108 HA 0.01 0.22 0.65 -0.75 4.36 4.49 1zdvA10 GLN 108 HB2 -0.00 -0.06 -0.03 -0.04 2.15 2.02 1zdvA10 GLN 108 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1zdvA10 GLN 108 HG2 0.00 0.15 -0.14 -0.04 2.40 2.37 1zdvA10 GLN 108 HG3 0.00 -0.08 -0.16 -0.04 2.39 2.11 1zdvA10 GLN 108 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 1zdvA10 GLN 108 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1zdvA10 GLN 109 H 0.06 0.04 -0.38 -0.55 8.47 7.64 1zdvA10 GLN 109 HA 0.15 0.01 0.37 -0.75 4.36 4.13 1zdvA10 GLN 109 HB2 0.04 0.10 0.02 -0.04 2.15 2.28 1zdvA10 GLN 109 HB3 0.04 -0.06 0.21 -0.04 2.02 2.16 1zdvA10 GLN 109 HG2 0.19 -0.05 0.05 -0.04 2.40 2.55 1zdvA10 GLN 109 HG3 0.08 0.08 -0.00 -0.04 2.39 2.51 1zdvA10 GLN 109 HE21 0.20 -0.05 0.01 -0.04 6.97 7.09 1zdvA10 GLN 109 HE22 0.08 -0.02 0.05 -0.04 7.69 7.76 1zdvA10 ARG 110 H 0.10 0.54 0.16 -0.55 8.46 8.71 1zdvA10 ARG 110 HA 0.05 0.22 0.58 -0.75 4.34 4.44 1zdvA10 ARG 110 HB2 -0.01 0.16 -0.15 -0.04 1.90 1.86 1zdvA10 ARG 110 HB3 -0.02 -0.14 -0.06 -0.04 1.80 1.53 1zdvA10 ARG 110 HG2 0.00 -0.06 -0.43 -0.04 1.67 1.14 1zdvA10 ARG 110 HG3 0.12 0.15 -0.07 -0.04 1.67 1.83 1zdvA10 ARG 110 HD2 -0.19 -0.07 -0.12 -0.04 3.22 2.80 1zdvA10 ARG 110 HD3 -0.36 -0.03 -0.14 -0.04 3.22 2.65 1zdvA10 LEU 111 H 0.07 0.59 0.20 -0.55 8.37 8.68 1zdvA10 LEU 111 HA 0.06 0.16 1.02 -0.75 4.35 4.83 1zdvA10 LEU 111 HB2 0.08 0.01 0.03 -0.04 1.64 1.72 1zdvA10 LEU 111 HB3 0.05 -0.10 0.22 -0.04 1.64 1.77 1zdvA10 LEU 111 HG 0.04 0.10 -0.22 -0.04 1.64 1.52 1zdvA10 LEU 111 HD13 0.07 0.02 -0.04 -0.04 0.93 0.94 1zdvA10 LEU 111 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 1zdvA10 ASN 112 H -0.18 0.66 0.29 -0.55 8.53 8.76 1zdvA10 ASN 112 HA -0.03 0.26 0.92 -0.75 4.76 5.16 1zdvA10 ASN 112 HB2 -1.16 0.00 0.06 -0.04 2.88 1.74 1zdvA10 ASN 112 HB3 -0.36 -0.01 -0.03 -0.04 2.79 2.35 1zdvA10 ASN 112 HD21 -0.64 -0.03 -0.10 -0.04 7.03 6.22 1zdvA10 ASN 112 HD22 -0.14 0.01 -0.08 -0.04 7.74 7.49 1zdvA10 LEU 113 H 0.02 0.47 0.45 -0.55 8.37 8.76 1zdvA10 LEU 113 HA 0.02 0.15 0.77 -0.75 4.35 4.54 1zdvA10 LEU 113 HB2 0.02 -0.05 -0.00 -0.04 1.64 1.57 1zdvA10 LEU 113 HB3 0.02 0.06 0.02 -0.04 1.64 1.70 1zdvA10 LEU 113 HG 0.02 0.06 -0.60 -0.04 1.64 1.08 1zdvA10 LEU 113 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.70 1zdvA10 LEU 113 HD23 0.03 0.01 0.02 -0.04 0.89 0.90 1zdvA10 THR 114 H 0.04 0.70 0.31 -0.55 8.28 8.79 1zdvA10 THR 114 HA 0.04 0.02 0.79 -0.75 4.39 4.49 1zdvA10 THR 114 HB 0.05 -0.02 0.06 -0.04 4.32 4.37 1zdvA10 THR 114 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 1zdvA10 ILE 115 H 0.04 0.26 0.10 -0.55 8.25 8.10 1zdvA10 ILE 115 HA 0.07 0.13 0.63 -0.75 4.18 4.25 1zdvA10 ILE 115 HB 0.05 0.03 -0.05 -0.04 1.89 1.87 1zdvA10 ILE 115 HG12 0.03 0.08 -0.04 -0.04 1.49 1.51 1zdvA10 ILE 115 HG13 0.03 -0.16 -0.56 -0.04 1.21 0.48 1zdvA10 ILE 115 HG23 0.11 0.06 -0.11 -0.04 0.93 0.94 1zdvA10 ILE 115 HD13 0.01 0.01 -0.14 -0.04 0.88 0.72 1zdvA10 PRO 116 HA 0.05 0.11 0.51 -0.51 4.44 4.60 1zdvA10 PRO 116 HB2 0.04 -0.13 -0.01 -0.04 2.28 2.14 1zdvA10 PRO 116 HB3 0.06 0.07 0.08 -0.04 2.02 2.19 1zdvA10 PRO 116 HG2 0.35 0.02 0.05 -0.04 2.03 2.42 1zdvA10 PRO 116 HG3 0.15 0.09 0.03 -0.04 2.03 2.26 1zdvA10 PRO 116 HD2 0.20 0.13 0.19 -0.04 3.68 4.16 1zdvA10 PRO 116 HD3 0.10 0.13 0.03 -0.04 3.65 3.88 1zdvA10 GLN 117 H 0.01 0.16 0.17 -0.55 8.47 8.27 1zdvA10 GLN 117 HA -0.00 0.15 0.30 -0.75 4.36 4.05 1zdvA10 GLN 117 HB2 -0.02 -0.05 0.14 -0.04 2.15 2.18 1zdvA10 GLN 117 HB3 -0.03 0.05 0.07 -0.04 2.02 2.08 1zdvA10 GLN 117 HG2 0.00 -0.00 0.09 -0.04 2.40 2.45 1zdvA10 GLN 117 HG3 -0.01 0.01 0.06 -0.04 2.39 2.41 1zdvA10 GLN 117 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 1zdvA10 GLN 117 HE22 -0.00 0.05 0.01 -0.04 7.69 7.70 1zdvA10 ALA 118 H -0.10 -0.02 -0.48 -0.55 8.40 7.26 1zdvA10 ALA 118 HA -0.26 0.08 0.37 -0.75 4.34 3.77 1zdvA10 ALA 118 HB3 -0.57 0.01 0.03 -0.04 1.41 0.83 1zdvA10 PHE 119 H 0.03 0.45 -0.37 -0.55 8.34 7.89 1zdvA10 PHE 119 HA -0.00 0.18 0.81 -0.75 4.62 4.86 1zdvA10 PHE 119 HB2 0.00 0.03 0.07 -0.04 3.15 3.21 1zdvA10 PHE 119 HB3 0.00 -0.02 0.13 -0.04 3.06 3.13 1zdvA10 PHE 119 HD2 0.00 0.02 -0.10 -0.04 7.28 7.17 1zdvA10 PHE 119 HE2 0.01 0.06 -0.03 -0.04 7.38 7.37 1zdvA10 PHE 119 HZ 0.01 0.00 0.02 -0.04 7.32 7.30 1zdvA10 MET 120 H 0.02 0.38 -0.14 -0.55 8.47 8.18 1zdvA10 MET 120 HA 0.04 0.13 0.86 -0.75 4.52 4.80 1zdvA10 MET 120 HB2 0.02 -0.07 0.01 -0.04 2.15 2.07 1zdvA10 MET 120 HB3 0.00 -0.01 0.06 -0.04 2.03 2.05 1zdvA10 MET 120 HG2 0.01 -0.07 -0.07 -0.04 2.63 2.46 1zdvA10 MET 120 HG3 0.01 0.26 0.02 -0.04 2.56 2.81 1zdvA10 MET 120 HE3 0.01 -0.00 -0.17 -0.04 2.10 1.89 1zdvA10 SER 121 H 0.01 0.52 -0.16 -0.55 8.46 8.29 1zdvA10 SER 121 HA -0.00 0.11 0.26 -0.75 4.49 4.11 1zdvA10 SER 121 HB2 0.01 0.13 -0.15 -0.04 3.95 3.90 1zdvA10 SER 121 HB3 0.01 -0.06 -0.03 -0.04 3.93 3.80 1zdvA10 ASN 122 H -0.01 0.01 -0.01 -0.55 8.53 7.98 1zdvA10 ASN 122 HA -0.03 0.20 0.30 -0.75 4.76 4.48 1zdvA10 ASN 122 HB2 -0.03 0.11 -0.05 -0.04 2.88 2.87 1zdvA10 ASN 122 HB3 -0.03 -0.14 0.08 -0.04 2.79 2.66 1zdvA10 ASN 122 HD21 -0.05 0.07 0.13 -0.04 7.03 7.14 1zdvA10 ASN 122 HD22 -0.06 0.00 0.03 -0.04 7.74 7.68 1zdvA10 ARG 123 H -0.02 0.06 0.13 -0.55 8.46 8.08 1zdvA10 ARG 123 HA -0.01 -0.03 0.35 -0.75 4.34 3.90 1zdvA10 ARG 123 HB2 0.00 0.17 0.10 -0.04 1.90 2.13 1zdvA10 ARG 123 HB3 -0.01 -0.00 0.15 -0.04 1.80 1.90 1zdvA10 ARG 123 HG2 -0.00 -0.08 0.10 -0.04 1.67 1.65 1zdvA10 ARG 123 HG3 0.00 -0.06 0.06 -0.04 1.67 1.63 1zdvA10 ARG 123 HD2 0.01 0.02 -0.04 -0.04 3.22 3.16 1zdvA10 ARG 123 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 1zdvA10 ALA 124 H -0.00 0.03 0.15 -0.55 8.40 8.02 1zdvA10 ALA 124 HA 0.01 0.11 0.72 -0.75 4.34 4.42 1zdvA10 ALA 124 HB3 0.02 -0.01 0.17 -0.04 1.41 1.55 1zdvA10 ARG 125 H 0.02 0.17 0.03 -0.55 8.46 8.12 1zdvA10 ARG 125 HA 0.02 0.17 0.71 -0.75 4.34 4.48 1zdvA10 ARG 125 HB2 0.01 -0.06 -0.26 -0.04 1.90 1.56 1zdvA10 ARG 125 HB3 0.02 0.03 0.06 -0.04 1.80 1.86 1zdvA10 ARG 125 HG2 0.01 0.05 -0.06 -0.04 1.67 1.63 1zdvA10 ARG 125 HG3 0.01 -0.01 -0.06 -0.04 1.67 1.57 1zdvA10 ARG 125 HD2 0.01 0.00 0.07 -0.04 3.22 3.26 1zdvA10 ARG 125 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 1zdvA10 GLY 126 H 0.04 0.30 -0.05 -0.55 8.43 8.17 1zdvA10 GLY 126 HA2 0.05 0.08 0.38 -0.51 4.01 4.01 1zdvA10 GLY 126 HA3 0.03 0.12 0.10 -0.51 4.01 3.75 1zdvA10 TYR 127 H 0.04 0.30 0.08 -0.55 8.29 8.17 1zdvA10 TYR 127 HA -0.03 0.10 0.77 -0.75 4.56 4.65 1zdvA10 TYR 127 HB2 -0.03 0.07 -0.05 -0.04 3.06 3.01 1zdvA10 TYR 127 HB3 -0.01 -0.03 -0.05 -0.04 2.98 2.84 1zdvA10 TYR 127 HD2 -0.03 0.00 -0.14 -0.04 7.15 6.95 1zdvA10 TYR 127 HE2 -0.02 -0.01 -0.13 -0.04 6.85 6.64 1zdvA10 ILE 128 H 0.05 0.24 0.08 -0.55 8.25 8.08 1zdvA10 ILE 128 HA -0.40 0.23 0.74 -0.75 4.18 3.99 1zdvA10 ILE 128 HB -0.03 -0.10 -0.01 -0.04 1.89 1.71 1zdvA10 ILE 128 HG12 -0.07 -0.15 -0.68 -0.04 1.49 0.55 1zdvA10 ILE 128 HG13 -0.01 -0.05 -0.20 -0.04 1.21 0.90 1zdvA10 ILE 128 HG23 0.03 0.04 -0.11 -0.04 0.93 0.85 1zdvA10 ILE 128 HD13 -0.12 0.04 0.04 -0.04 0.88 0.80 1zdvA10 PRO 129 HA 0.04 0.23 0.55 -0.51 4.44 4.75 1zdvA10 PRO 129 HB2 0.05 -0.02 -0.00 -0.04 2.28 2.26 1zdvA10 PRO 129 HB3 0.17 0.11 0.05 -0.04 2.02 2.32 1zdvA10 PRO 129 HG2 -0.01 -0.05 -0.09 -0.04 2.03 1.84 1zdvA10 PRO 129 HG3 -0.04 0.14 -0.00 -0.04 2.03 2.08 1zdvA10 PRO 129 HD2 -0.14 0.07 0.17 -0.04 3.68 3.74 1zdvA10 PRO 129 HD3 -0.54 0.23 0.10 -0.04 3.65 3.39 1zdvA10 PRO 130 HA -0.40 0.09 0.35 -0.51 4.44 3.98 1zdvA10 PRO 130 HB2 0.05 0.04 0.13 -0.04 2.28 2.46 1zdvA10 PRO 130 HB3 -0.22 0.06 0.11 -0.04 2.02 1.93 1zdvA10 PRO 130 HG2 0.01 0.05 -0.04 -0.04 2.03 2.01 1zdvA10 PRO 130 HG3 -0.05 0.09 0.05 -0.04 2.03 2.09 1zdvA10 PRO 130 HD2 0.00 0.11 0.18 -0.04 3.68 3.92 1zdvA10 PRO 130 HD3 -0.10 0.20 0.20 -0.04 3.65 3.90 1zdvA10 GLU 131 H 0.08 0.07 -0.91 -0.55 8.60 7.30 1zdvA10 GLU 131 HA 0.12 0.18 0.71 -0.75 4.29 4.55 1zdvA10 GLU 131 HB2 0.06 0.01 -0.15 -0.04 2.09 1.98 1zdvA10 GLU 131 HB3 0.05 0.00 -0.05 -0.04 1.99 1.96 1zdvA10 GLU 131 HG2 0.04 0.02 0.09 -0.04 2.34 2.45 1zdvA10 GLU 131 HG3 0.05 0.03 0.10 -0.04 2.34 2.47 1zdvA10 LEU 132 H 0.18 0.06 -0.02 -0.55 8.37 8.04 1zdvA10 LEU 132 HA 0.06 0.20 0.39 -0.75 4.35 4.25 1zdvA10 LEU 132 HB2 0.01 -0.03 0.06 -0.04 1.64 1.65 1zdvA10 LEU 132 HB3 0.02 0.03 0.08 -0.04 1.64 1.72 1zdvA10 LEU 132 HG 0.01 0.01 -0.25 -0.04 1.64 1.37 1zdvA10 LEU 132 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 1zdvA10 LEU 132 HD23 0.01 0.02 0.11 -0.04 0.89 0.99 1zdvA10 TRP 133 H 0.37 0.18 0.10 -0.55 7.97 8.08 1zdvA10 TRP 133 HA -0.01 0.14 0.55 -0.75 4.62 4.54 1zdvA10 TRP 133 HB2 -0.01 0.01 0.07 -0.04 3.23 3.26 1zdvA10 TRP 133 HB3 -0.01 0.03 0.02 -0.04 3.23 3.22 1zdvA10 TRP 133 HD1 -0.00 -0.06 -0.23 -0.04 7.22 6.89 1zdvA10 TRP 133 HE1 0.00 0.03 0.03 -0.04 10.20 10.23 1zdvA10 TRP 133 HE3 0.01 -0.01 -0.06 -0.04 7.59 7.49 1zdvA10 TRP 133 HZ2 0.00 0.22 0.09 -0.04 7.44 7.71 1zdvA10 TRP 133 HZ3 0.02 -0.11 -0.22 -0.04 7.13 6.78 1zdvA10 TRP 133 HH2 0.02 0.18 0.09 -0.04 7.19 7.43 1zdvA10 ASP 134 H 0.14 -0.10 -0.75 -0.55 8.40 7.14 1zdvA10 ASP 134 HA -0.06 0.01 0.12 -0.75 4.63 3.95 1zdvA10 ASP 134 HB2 -0.03 0.08 -0.06 -0.04 2.71 2.66 1zdvA10 ASP 134 HB3 -0.03 -0.02 -0.15 -0.04 2.70 2.45 1zdvA10 PRO 135 HA -0.40 0.24 0.41 -0.51 4.44 4.18 1zdvA10 PRO 135 HB2 -0.34 -0.16 0.06 -0.04 2.28 1.81 1zdvA10 PRO 135 HB3 -0.59 0.06 0.11 -0.04 2.02 1.56 1zdvA10 PRO 135 HG2 -0.78 0.10 -0.02 -0.04 2.03 1.30 1zdvA10 PRO 135 HG3 -2.48 0.14 -0.01 -0.04 2.03 -0.36 1zdvA10 PRO 135 HD2 -0.28 -0.10 0.16 -0.04 3.68 3.41 1zdvA10 PRO 135 HD3 -0.95 0.08 -0.16 -0.04 3.65 2.57 1zdvA10 GLY 136 H -0.15 -0.11 0.06 -0.55 8.43 7.69 1zdvA10 GLY 136 HA2 -0.06 0.30 0.67 -0.51 4.01 4.40 1zdvA10 GLY 136 HA3 -0.05 0.00 0.26 -0.51 4.01 3.71 1zdvA10 ILE 137 H -0.04 -0.04 0.09 -0.55 8.25 7.70 1zdvA10 ILE 137 HA 0.01 0.02 0.31 -0.75 4.18 3.77 1zdvA10 ILE 137 HB -0.01 0.19 -0.11 -0.04 1.89 1.92 1zdvA10 ILE 137 HG12 -0.03 -0.16 -0.22 -0.04 1.49 1.04 1zdvA10 ILE 137 HG13 0.00 0.09 -0.12 -0.04 1.21 1.14 1zdvA10 ILE 137 HG23 0.01 0.01 -0.03 -0.04 0.93 0.88 1zdvA10 ILE 137 HD13 0.06 0.01 0.05 -0.04 0.88 0.95 1zdvA10 ASN 138 H -0.00 0.25 -0.92 -0.55 8.53 7.31 1zdvA10 ASN 138 HA 0.01 0.05 0.19 -0.75 4.76 4.26 1zdvA10 ASN 138 HB2 0.02 -0.12 -0.11 -0.04 2.88 2.63 1zdvA10 ASN 138 HB3 0.02 0.18 0.22 -0.04 2.79 3.17 1zdvA10 ASN 138 HD21 0.01 0.03 0.15 -0.04 7.03 7.18 1zdvA10 ASN 138 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 1zdvA10 ALA 139 H -0.00 0.18 -0.19 -0.55 8.40 7.84 1zdvA10 ALA 139 HA 0.01 0.14 0.30 -0.75 4.34 4.03 1zdvA10 ALA 139 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42