============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 17 0.900 8.526 -42.465 10.760 -99.200 -91.000 PHE 26 1.000 11.008 -36.771 7.051 -99.200 -91.000 HIS 33 0.900 1.968 -31.811 3.736 -99.200 -91.000 TYR 34 0.840 4.509 -35.714 5.325 -99.200 -91.000 TYR 38 0.840 0.517 -35.857 15.620 -99.200 -91.000 TYR 45 0.840 -8.802 -28.508 13.614 -99.200 -91.000 HIS 51 0.900 -6.310 -18.431 17.586 -99.200 -91.000 TYR 54 0.840 -7.201 -25.797 23.465 -99.200 -91.000 PHE 69 1.000 1.029 -25.100 18.567 -99.200 -91.000 TYR 78 0.840 8.337 -21.177 13.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dabA1 ILE 500 HA 0.00 -0.02 0.19 -0.75 4.18 3.60 3dabA1 ILE 500 HB 0.00 -0.03 0.06 -0.04 1.89 1.88 3dabA1 ILE 500 HG12 0.01 0.06 0.01 -0.04 1.49 1.52 3dabA1 ILE 500 HG13 0.01 0.02 0.10 -0.04 1.21 1.30 3dabA1 ILE 500 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 3dabA1 ILE 500 HD13 0.00 -0.01 0.00 -0.04 0.88 0.83 3dabA1 GLN 23 H 0.00 0.37 0.18 -0.55 8.47 8.47 3dabA1 GLN 23 HA 0.00 0.06 0.29 -0.75 4.36 3.95 3dabA1 GLN 23 HB2 -0.00 -0.22 0.18 -0.04 2.15 2.06 3dabA1 GLN 23 HB3 -0.00 0.18 0.16 -0.04 2.02 2.32 3dabA1 GLN 23 HG2 0.00 -0.01 -0.23 -0.04 2.40 2.12 3dabA1 GLN 23 HG3 -0.00 0.21 -0.16 -0.04 2.39 2.40 3dabA1 GLN 23 HE21 -0.02 0.00 -0.05 -0.04 6.97 6.87 3dabA1 GLN 23 HE22 -0.01 -0.14 -0.02 -0.04 7.69 7.47 3dabA1 ILE 24 H -0.00 0.09 0.13 -0.55 8.25 7.92 3dabA1 ILE 24 HA 0.01 0.09 0.39 -0.75 4.18 3.91 3dabA1 ILE 24 HB -0.00 -0.04 0.15 -0.04 1.89 1.95 3dabA1 ILE 24 HG12 0.00 -0.02 0.06 -0.04 1.49 1.49 3dabA1 ILE 24 HG13 0.00 0.02 0.04 -0.04 1.21 1.23 3dabA1 ILE 24 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 3dabA1 ILE 24 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 3dabA1 ASN 25 H -0.00 0.01 -0.06 -0.55 8.53 7.93 3dabA1 ASN 25 HA 0.03 0.02 0.45 -0.75 4.76 4.50 3dabA1 ASN 25 HB2 -0.02 0.01 -0.06 -0.04 2.88 2.76 3dabA1 ASN 25 HB3 -0.01 0.03 -0.11 -0.04 2.79 2.65 3dabA1 ASN 25 HD21 -0.07 0.05 -0.05 -0.04 7.03 6.92 3dabA1 ASN 25 HD22 -0.05 -0.01 -0.05 -0.04 7.74 7.59 3dabA1 GLN 26 H 0.05 0.40 0.27 -0.55 8.47 8.65 3dabA1 GLN 26 HA 0.02 0.28 0.93 -0.75 4.36 4.84 3dabA1 GLN 26 HB2 0.06 -0.13 0.26 -0.04 2.15 2.30 3dabA1 GLN 26 HB3 0.04 0.03 0.04 -0.04 2.02 2.09 3dabA1 GLN 26 HG2 0.03 0.15 0.00 -0.04 2.40 2.53 3dabA1 GLN 26 HG3 0.04 0.06 -0.05 -0.04 2.39 2.39 3dabA1 GLN 26 HE21 0.03 -0.03 0.05 -0.04 6.97 6.97 3dabA1 GLN 26 HE22 0.02 0.11 0.04 -0.04 7.69 7.83 3dabA1 VAL 27 H 0.07 0.48 0.34 -0.55 8.24 8.58 3dabA1 VAL 27 HA 0.04 0.30 0.95 -0.75 4.13 4.66 3dabA1 VAL 27 HB 0.05 0.04 -0.17 -0.04 2.12 2.00 3dabA1 VAL 27 HG13 0.04 -0.01 -0.35 -0.04 0.97 0.61 3dabA1 VAL 27 HG23 0.11 -0.03 -0.23 -0.04 0.95 0.77 3dabA1 ARG 28 H 0.03 0.77 0.23 -0.55 8.46 8.94 3dabA1 ARG 28 HA 0.06 0.22 0.96 -0.75 4.34 4.82 3dabA1 ARG 28 HB2 0.00 -0.06 0.03 -0.04 1.90 1.83 3dabA1 ARG 28 HB3 0.01 -0.02 0.14 -0.04 1.80 1.89 3dabA1 ARG 28 HG2 0.02 0.16 -0.17 -0.04 1.67 1.64 3dabA1 ARG 28 HG3 0.00 0.16 0.12 -0.04 1.67 1.91 3dabA1 ARG 28 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 3dabA1 ARG 28 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.09 3dabA1 PRO 29 HA 0.01 0.24 0.76 -0.51 4.44 4.94 3dabA1 PRO 29 HB2 -0.02 -0.02 -0.12 -0.04 2.28 2.07 3dabA1 PRO 29 HB3 -0.03 0.01 -0.02 -0.04 2.02 1.94 3dabA1 PRO 29 HG2 0.15 0.03 -0.07 -0.04 2.03 2.10 3dabA1 PRO 29 HG3 0.12 -0.03 -0.10 -0.04 2.03 1.98 3dabA1 PRO 29 HD2 0.14 0.26 0.18 -0.04 3.68 4.23 3dabA1 PRO 29 HD3 0.28 0.09 0.03 -0.04 3.65 4.01 3dabA1 LYS 30 H -0.01 0.72 0.34 -0.55 8.42 8.91 3dabA1 LYS 30 HA -0.01 0.11 0.65 -0.75 4.32 4.33 3dabA1 LYS 30 HB2 -0.02 -0.03 0.15 -0.04 1.87 1.93 3dabA1 LYS 30 HB3 -0.02 -0.08 0.14 -0.04 1.79 1.79 3dabA1 LYS 30 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 3dabA1 LYS 30 HG3 -0.01 0.07 -0.06 -0.04 1.46 1.42 3dabA1 LYS 30 HD2 -0.01 0.06 0.13 -0.04 1.69 1.82 3dabA1 LYS 30 HD3 -0.01 -0.08 0.06 -0.04 1.68 1.60 3dabA1 LYS 30 HE2 -0.00 -0.09 -0.02 -0.04 2.99 2.84 3dabA1 LYS 30 HE3 -0.01 0.09 -0.07 -0.04 2.99 2.97 3dabA1 LEU 31 H -0.02 0.15 0.15 -0.55 8.37 8.11 3dabA1 LEU 31 HA -0.03 0.06 0.18 -0.75 4.35 3.81 3dabA1 LEU 31 HB2 -0.01 0.03 0.15 -0.04 1.64 1.78 3dabA1 LEU 31 HB3 -0.01 0.03 0.15 -0.04 1.64 1.77 3dabA1 LEU 31 HG -0.01 -0.02 -0.21 -0.04 1.64 1.36 3dabA1 LEU 31 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 3dabA1 LEU 31 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 3dabA1 PRO 32 HA -0.04 0.06 0.37 -0.51 4.44 4.32 3dabA1 PRO 32 HB2 -0.05 0.05 -0.06 -0.04 2.28 2.18 3dabA1 PRO 32 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 3dabA1 PRO 32 HG2 -0.04 0.06 -0.01 -0.04 2.03 2.00 3dabA1 PRO 32 HG3 -0.03 0.09 0.02 -0.04 2.03 2.07 3dabA1 PRO 32 HD2 -0.03 0.03 -0.25 -0.04 3.68 3.39 3dabA1 PRO 32 HD3 -0.02 0.11 0.10 -0.04 3.65 3.80 3dabA1 LEU 33 H -0.07 0.27 -0.21 -0.55 8.37 7.82 3dabA1 LEU 33 HA -0.14 0.02 0.52 -0.75 4.35 4.00 3dabA1 LEU 33 HB2 -0.08 -0.00 0.06 -0.04 1.64 1.57 3dabA1 LEU 33 HB3 -0.07 0.14 0.09 -0.04 1.64 1.75 3dabA1 LEU 33 HG -0.12 -0.03 -0.16 -0.04 1.64 1.29 3dabA1 LEU 33 HD13 -0.14 -0.02 -0.01 -0.04 0.93 0.71 3dabA1 LEU 33 HD23 -0.06 0.02 -0.11 -0.04 0.89 0.70 3dabA1 LEU 34 H -0.09 0.58 -0.22 -0.55 8.37 8.09 3dabA1 LEU 34 HA -0.21 -0.00 0.37 -0.75 4.35 3.75 3dabA1 LEU 34 HB2 -0.08 0.13 -0.10 -0.04 1.64 1.54 3dabA1 LEU 34 HB3 -0.11 0.07 0.03 -0.04 1.64 1.59 3dabA1 LEU 34 HG -0.62 -0.04 -0.18 -0.04 1.64 0.76 3dabA1 LEU 34 HD13 -0.07 0.03 0.05 -0.04 0.93 0.90 3dabA1 LEU 34 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 3dabA1 LYS 35 H -0.11 0.57 -0.15 -0.55 8.42 8.18 3dabA1 LYS 35 HA -0.02 0.02 0.44 -0.75 4.32 4.00 3dabA1 LYS 35 HB2 -0.05 0.15 0.12 -0.04 1.87 2.05 3dabA1 LYS 35 HB3 -0.00 -0.04 -0.01 -0.04 1.79 1.70 3dabA1 LYS 35 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 3dabA1 LYS 35 HG3 -0.02 0.20 0.04 -0.04 1.46 1.63 3dabA1 LYS 35 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.59 3dabA1 LYS 35 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 3dabA1 LYS 35 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 3dabA1 LYS 35 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 3dabA1 ILE 36 H -0.17 0.38 -0.25 -0.55 8.25 7.65 3dabA1 ILE 36 HA -0.31 0.01 0.46 -0.75 4.18 3.58 3dabA1 ILE 36 HB -0.31 0.14 0.18 -0.04 1.89 1.86 3dabA1 ILE 36 HG12 -0.73 -0.07 0.00 -0.04 1.49 0.65 3dabA1 ILE 36 HG13 -0.24 0.08 0.02 -0.04 1.21 1.03 3dabA1 ILE 36 HG23 -0.97 -0.02 -0.13 -0.04 0.93 -0.23 3dabA1 ILE 36 HD13 -0.23 -0.04 -0.18 -0.04 0.88 0.40 3dabA1 LEU 37 H -0.22 0.54 -0.15 -0.55 8.37 8.00 3dabA1 LEU 37 HA -0.12 -0.00 0.22 -0.75 4.35 3.70 3dabA1 LEU 37 HB2 -0.32 0.13 0.08 -0.04 1.64 1.48 3dabA1 LEU 37 HB3 -0.43 -0.08 -0.07 -0.04 1.64 1.02 3dabA1 LEU 37 HG -0.22 0.24 0.00 -0.04 1.64 1.62 3dabA1 LEU 37 HD13 -0.41 -0.03 -0.13 -0.04 0.93 0.32 3dabA1 LEU 37 HD23 -0.14 -0.02 -0.11 -0.04 0.89 0.58 3dabA1 HIS 38 H -0.16 0.70 -0.05 -0.55 8.41 8.36 3dabA1 HIS 38 HA -0.07 0.21 0.59 -0.75 4.63 4.61 3dabA1 HIS 38 HB2 -0.01 0.05 0.14 -0.04 3.26 3.40 3dabA1 HIS 38 HB3 -0.00 -0.05 0.01 -0.04 3.20 3.11 3dabA1 HIS 38 HD2 0.03 0.08 -0.16 -0.04 6.97 6.88 3dabA1 HIS 38 HE1 0.03 -0.08 -0.06 -0.04 7.75 7.59 3dabA1 ALA 39 H 0.09 0.56 -0.20 -0.55 8.40 8.30 3dabA1 ALA 39 HA 0.10 -0.00 0.44 -0.75 4.34 4.12 3dabA1 ALA 39 HB3 0.21 0.02 0.13 -0.04 1.41 1.73 3dabA1 ALA 40 H 0.11 0.33 -0.36 -0.55 8.40 7.94 3dabA1 ALA 40 HA 0.14 0.09 0.63 -0.75 4.34 4.45 3dabA1 ALA 40 HB3 0.20 -0.06 0.13 -0.04 1.41 1.64 3dabA1 GLY 41 H 0.04 0.51 -0.36 -0.55 8.43 8.08 3dabA1 GLY 41 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 3dabA1 GLY 41 HA3 0.11 0.07 0.67 -0.51 4.01 4.35 3dabA1 ALA 42 H -0.28 0.51 0.07 -0.55 8.40 8.15 3dabA1 ALA 42 HA -0.93 -0.01 0.48 -0.75 4.34 3.12 3dabA1 ALA 42 HB3 -0.68 -0.04 -0.19 -0.04 1.41 0.47 3dabA1 GLN 43 H 0.06 0.11 0.17 -0.55 8.47 8.26 3dabA1 GLN 43 HA 0.01 0.19 0.94 -0.75 4.36 4.75 3dabA1 GLN 43 HB2 0.05 -0.05 0.11 -0.04 2.15 2.22 3dabA1 GLN 43 HB3 0.01 -0.04 0.03 -0.04 2.02 1.97 3dabA1 GLN 43 HG2 -0.02 0.10 -0.17 -0.04 2.40 2.27 3dabA1 GLN 43 HG3 0.03 0.11 -0.07 -0.04 2.39 2.42 3dabA1 GLN 43 HE21 0.02 -0.04 -0.00 -0.04 6.97 6.90 3dabA1 GLN 43 HE22 0.04 0.07 -0.00 -0.04 7.69 7.75 3dabA1 GLY 44 H 0.02 0.15 0.14 -0.55 8.43 8.18 3dabA1 GLY 44 HA2 -0.02 0.01 0.32 -0.51 4.01 3.81 3dabA1 GLY 44 HA3 -0.11 0.11 0.68 -0.51 4.01 4.17 3dabA1 GLU 45 H -0.20 0.03 0.19 -0.55 8.60 8.07 3dabA1 GLU 45 HA 0.01 0.22 0.65 -0.75 4.29 4.41 3dabA1 GLU 45 HB2 0.02 0.03 0.17 -0.04 2.09 2.27 3dabA1 GLU 45 HB3 0.12 0.10 -0.16 -0.04 1.99 2.01 3dabA1 GLU 45 HG2 -0.01 -0.10 -0.11 -0.04 2.34 2.08 3dabA1 GLU 45 HG3 -0.04 0.02 -0.05 -0.04 2.34 2.22 3dabA1 MET 46 H -0.52 0.09 0.21 -0.55 8.47 7.71 3dabA1 MET 46 HA -0.14 0.33 0.84 -0.75 4.52 4.79 3dabA1 MET 46 HB2 -0.17 -0.09 0.07 -0.04 2.15 1.92 3dabA1 MET 46 HB3 -0.09 -0.02 0.00 -0.04 2.03 1.88 3dabA1 MET 46 HG2 -0.05 0.10 0.01 -0.04 2.63 2.65 3dabA1 MET 46 HG3 -0.09 -0.06 -0.31 -0.04 2.56 2.06 3dabA1 MET 46 HE3 -0.06 -0.03 -0.05 -0.04 2.10 1.92 3dabA1 PHE 47 H 0.06 0.68 0.34 -0.55 8.34 8.86 3dabA1 PHE 47 HA 0.04 0.16 0.91 -0.75 4.62 4.98 3dabA1 PHE 47 HB2 0.03 0.01 -0.11 -0.04 3.15 3.04 3dabA1 PHE 47 HB3 0.07 -0.02 0.04 -0.04 3.06 3.10 3dabA1 PHE 47 HD2 0.04 -0.02 -0.18 -0.04 7.28 7.09 3dabA1 PHE 47 HE2 -0.05 0.05 -0.21 -0.04 7.38 7.14 3dabA1 PHE 47 HZ 0.01 0.16 -0.54 -0.04 7.32 6.92 3dabA1 THR 48 H 0.21 0.17 0.21 -0.55 8.28 8.32 3dabA1 THR 48 HA 0.09 0.15 0.91 -0.75 4.39 4.79 3dabA1 THR 48 HB 0.06 0.02 0.19 -0.04 4.32 4.56 3dabA1 THR 48 HG23 0.06 0.09 0.09 -0.04 1.22 1.43 3dabA1 VAL 49 H 0.07 0.26 0.15 -0.55 8.24 8.16 3dabA1 VAL 49 HA 0.07 0.12 0.34 -0.75 4.13 3.91 3dabA1 VAL 49 HB 0.05 0.01 0.10 -0.04 2.12 2.24 3dabA1 VAL 49 HG13 0.06 0.02 -0.07 -0.04 0.97 0.94 3dabA1 VAL 49 HG23 0.05 0.03 -0.00 -0.04 0.95 0.99 3dabA1 LYS 50 H 0.06 0.10 -0.12 -0.55 8.42 7.90 3dabA1 LYS 50 HA 0.04 0.10 0.42 -0.75 4.32 4.13 3dabA1 LYS 50 HB2 0.03 0.05 0.08 -0.04 1.87 1.99 3dabA1 LYS 50 HB3 0.04 -0.04 0.03 -0.04 1.79 1.78 3dabA1 GLU 51 H 0.10 0.08 -0.34 -0.55 8.60 7.90 3dabA1 GLU 51 HA 0.08 0.08 0.42 -0.75 4.29 4.13 3dabA1 GLU 51 HB2 0.25 0.06 0.17 -0.04 2.09 2.53 3dabA1 GLU 51 HB3 0.33 0.07 -0.00 -0.04 1.99 2.35 3dabA1 GLU 51 HG2 0.19 0.07 0.04 -0.04 2.34 2.60 3dabA1 GLU 51 HG3 0.14 -0.08 0.06 -0.04 2.34 2.41 3dabA1 VAL 52 H 0.06 0.36 -0.18 -0.55 8.24 7.94 3dabA1 VAL 52 HA -0.11 0.04 0.32 -0.75 4.13 3.61 3dabA1 VAL 52 HB 0.02 0.10 0.12 -0.04 2.12 2.31 3dabA1 VAL 52 HG13 -0.06 0.00 -0.17 -0.04 0.97 0.71 3dabA1 VAL 52 HG23 -0.00 0.03 -0.11 -0.04 0.95 0.82 3dabA1 MET 53 H 0.03 0.56 -0.13 -0.55 8.47 8.38 3dabA1 MET 53 HA -0.02 0.01 0.33 -0.75 4.52 4.09 3dabA1 MET 53 HB2 0.04 0.07 0.11 -0.04 2.15 2.33 3dabA1 MET 53 HB3 0.02 -0.02 -0.01 -0.04 2.03 1.97 3dabA1 MET 53 HG2 0.04 0.17 0.02 -0.04 2.63 2.82 3dabA1 MET 53 HG3 0.06 -0.03 -0.05 -0.04 2.56 2.50 3dabA1 MET 53 HE3 -0.04 -0.00 -0.04 -0.04 2.10 1.97 3dabA1 HIS 54 H 0.07 0.53 -0.15 -0.55 8.41 8.32 3dabA1 HIS 54 HA -0.09 0.01 0.43 -0.75 4.63 4.23 3dabA1 HIS 54 HB2 -0.14 -0.02 0.10 -0.04 3.26 3.17 3dabA1 HIS 54 HB3 -0.26 0.07 0.19 -0.04 3.20 3.16 3dabA1 HIS 54 HD2 -1.69 0.01 -0.11 -0.04 6.97 5.14 3dabA1 HIS 54 HE1 -0.11 0.00 -0.03 -0.04 7.75 7.57 3dabA1 TYR 55 H -0.00 0.63 -0.04 -0.55 8.29 8.33 3dabA1 TYR 55 HA -0.20 0.07 0.51 -0.75 4.56 4.19 3dabA1 TYR 55 HB2 -0.15 0.07 0.10 -0.04 3.06 3.03 3dabA1 TYR 55 HB3 -0.09 0.00 0.04 -0.04 2.98 2.89 3dabA1 TYR 55 HD2 -0.04 0.11 -0.10 -0.04 7.15 7.08 3dabA1 TYR 55 HE2 0.13 0.01 -0.10 -0.04 6.85 6.85 3dabA1 LEU 56 H -0.00 0.59 -0.19 -0.55 8.37 8.22 3dabA1 LEU 56 HA 0.00 0.01 0.41 -0.75 4.35 4.01 3dabA1 LEU 56 HB2 -0.04 0.25 0.11 -0.04 1.64 1.92 3dabA1 LEU 56 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.56 3dabA1 LEU 56 HG -0.10 -0.00 -0.04 -0.04 1.64 1.46 3dabA1 LEU 56 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.70 3dabA1 LEU 56 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 3dabA1 GLY 57 H -0.04 0.57 -0.13 -0.55 8.43 8.28 3dabA1 GLY 57 HA2 0.02 -0.03 0.47 -0.51 4.01 3.96 3dabA1 GLY 57 HA3 -0.04 0.08 0.31 -0.51 4.01 3.84 3dabA1 GLN 58 H -0.15 0.50 -0.15 -0.55 8.47 8.13 3dabA1 GLN 58 HA -0.06 -0.01 0.44 -0.75 4.36 3.97 3dabA1 GLN 58 HB2 -0.05 0.08 0.23 -0.04 2.15 2.36 3dabA1 GLN 58 HB3 0.00 0.05 0.05 -0.04 2.02 2.08 3dabA1 GLN 58 HG2 -0.71 0.12 0.05 -0.04 2.40 1.83 3dabA1 GLN 58 HG3 -0.39 0.01 -0.00 -0.04 2.39 1.96 3dabA1 GLN 58 HE21 0.01 -0.04 0.02 -0.04 6.97 6.91 3dabA1 GLN 58 HE22 0.01 0.10 0.04 -0.04 7.69 7.80 3dabA1 TYR 59 H 0.16 0.65 -0.08 -0.55 8.29 8.47 3dabA1 TYR 59 HA 0.02 0.05 0.44 -0.75 4.56 4.32 3dabA1 TYR 59 HB2 0.01 0.11 0.11 -0.04 3.06 3.26 3dabA1 TYR 59 HB3 0.01 0.13 0.16 -0.04 2.98 3.24 3dabA1 TYR 59 HD2 0.02 0.06 -0.10 -0.04 7.15 7.09 3dabA1 TYR 59 HE2 0.02 -0.04 -0.02 -0.04 6.85 6.76 3dabA1 ILE 60 H 0.19 0.53 -0.15 -0.55 8.25 8.27 3dabA1 ILE 60 HA 0.04 -0.04 0.38 -0.75 4.18 3.81 3dabA1 ILE 60 HB 0.10 0.17 0.14 -0.04 1.89 2.27 3dabA1 ILE 60 HG12 0.21 -0.08 -0.06 -0.04 1.49 1.52 3dabA1 ILE 60 HG13 0.27 0.08 0.03 -0.04 1.21 1.55 3dabA1 ILE 60 HG23 0.14 -0.03 -0.16 -0.04 0.93 0.83 3dabA1 ILE 60 HD13 0.19 -0.02 -0.10 -0.04 0.88 0.91 3dabA1 MET 61 H 0.05 0.56 -0.19 -0.55 8.47 8.34 3dabA1 MET 61 HA 0.26 -0.03 0.46 -0.75 4.52 4.46 3dabA1 MET 61 HB2 0.01 0.14 0.24 -0.04 2.15 2.51 3dabA1 MET 61 HB3 0.04 -0.00 -0.01 -0.04 2.03 2.02 3dabA1 MET 61 HG2 -0.01 -0.05 0.05 -0.04 2.63 2.59 3dabA1 MET 61 HG3 -0.04 0.01 0.02 -0.04 2.56 2.51 3dabA1 MET 61 HE3 -0.03 0.01 -0.05 -0.04 2.10 1.99 3dabA1 VAL 62 H -0.01 0.65 0.03 -0.55 8.24 8.37 3dabA1 VAL 62 HA -0.00 0.10 0.61 -0.75 4.13 4.09 3dabA1 VAL 62 HB -0.03 0.06 0.07 -0.04 2.12 2.18 3dabA1 VAL 62 HG13 -0.01 -0.02 0.06 -0.04 0.97 0.96 3dabA1 VAL 62 HG23 0.02 0.04 0.05 -0.04 0.95 1.01 3dabA1 LYS 63 H -0.18 0.63 -0.02 -0.55 8.42 8.30 3dabA1 LYS 63 HA -0.15 0.11 0.79 -0.75 4.32 4.32 3dabA1 LYS 63 HB2 -0.37 0.02 0.04 -0.04 1.87 1.52 3dabA1 LYS 63 HB3 -0.23 -0.06 0.07 -0.04 1.79 1.52 3dabA1 LYS 63 HG2 -0.60 0.07 0.04 -0.04 1.46 0.93 3dabA1 LYS 63 HG3 -1.25 -0.13 -0.01 -0.04 1.46 0.03 3dabA1 LYS 63 HD2 -0.16 0.07 0.05 -0.04 1.69 1.60 3dabA1 LYS 63 HD3 -0.19 -0.01 0.00 -0.04 1.68 1.44 3dabA1 LYS 63 HE2 -0.16 -0.02 0.03 -0.04 2.99 2.81 3dabA1 LYS 63 HE3 -0.07 0.02 0.04 -0.04 2.99 2.93 3dabA1 GLN 64 H -0.06 0.17 -0.65 -0.55 8.47 7.38 3dabA1 GLN 64 HA -0.25 0.04 0.38 -0.75 4.36 3.77 3dabA1 GLN 64 HB2 -0.14 0.09 -0.12 -0.04 2.15 1.93 3dabA1 GLN 64 HB3 -0.29 -0.07 0.19 -0.04 2.02 1.81 3dabA1 GLN 64 HG2 -0.07 0.11 0.12 -0.04 2.40 2.52 3dabA1 GLN 64 HG3 -0.06 0.06 -0.15 -0.04 2.39 2.20 3dabA1 GLN 64 HE21 -0.05 -0.08 0.01 -0.04 6.97 6.81 3dabA1 GLN 64 HE22 -0.07 0.06 -0.05 -0.04 7.69 7.58 3dabA1 LEU 65 H -0.05 0.37 0.01 -0.55 8.37 8.16 3dabA1 LEU 65 HA -0.05 0.21 0.67 -0.75 4.35 4.43 3dabA1 LEU 65 HB2 0.05 -0.09 -0.02 -0.04 1.64 1.54 3dabA1 LEU 65 HB3 0.04 0.04 -0.03 -0.04 1.64 1.65 3dabA1 LEU 65 HG -0.09 0.02 -0.14 -0.04 1.64 1.39 3dabA1 LEU 65 HD13 0.11 -0.05 -0.08 -0.04 0.93 0.87 3dabA1 LEU 65 HD23 -0.02 0.05 -0.05 -0.04 0.89 0.83 3dabA1 TYR 66 H -0.06 0.10 -0.11 -0.55 8.29 7.66 3dabA1 TYR 66 HA -0.08 0.15 0.82 -0.75 4.56 4.69 3dabA1 TYR 66 HB2 -0.07 0.10 -0.04 -0.04 3.06 3.01 3dabA1 TYR 66 HB3 -0.07 -0.07 -0.03 -0.04 2.98 2.76 3dabA1 TYR 66 HD2 -0.02 0.07 -0.38 -0.04 7.15 6.77 3dabA1 TYR 66 HE2 -0.02 0.05 -0.01 -0.04 6.85 6.83 3dabA1 ASP 67 H 0.11 0.61 0.23 -0.55 8.40 8.81 3dabA1 ASP 67 HA 0.03 0.10 0.52 -0.75 4.63 4.53 3dabA1 ASP 67 HB2 0.33 0.06 0.11 -0.04 2.71 3.18 3dabA1 ASP 67 HB3 0.11 0.14 0.18 -0.04 2.70 3.09 3dabA1 GLN 68 H -0.04 0.22 0.16 -0.55 8.47 8.26 3dabA1 GLN 68 HA 0.20 0.11 0.29 -0.75 4.36 4.20 3dabA1 GLN 68 HB2 -0.02 -0.02 0.15 -0.04 2.15 2.22 3dabA1 GLN 68 HB3 0.03 0.00 -0.06 -0.04 2.02 1.94 3dabA1 GLN 68 HG2 0.01 -0.02 0.03 -0.04 2.40 2.38 3dabA1 GLN 68 HG3 0.08 0.01 0.05 -0.04 2.39 2.50 3dabA1 GLN 68 HE21 -0.24 0.08 0.04 -0.04 6.97 6.81 3dabA1 GLN 68 HE22 -0.14 -0.03 0.01 -0.04 7.69 7.49 3dabA1 GLN 69 H 0.04 0.02 -0.25 -0.55 8.47 7.73 3dabA1 GLN 69 HA 0.04 0.15 0.56 -0.75 4.36 4.36 3dabA1 GLU 70 H 0.08 0.10 -0.31 -0.55 8.60 7.92 3dabA1 GLU 70 HA 0.11 0.14 0.82 -0.75 4.29 4.60 3dabA1 GLU 70 HB2 0.07 0.03 -0.11 -0.04 2.09 2.04 3dabA1 GLU 70 HB3 0.04 -0.01 0.19 -0.04 1.99 2.17 3dabA1 GLU 70 HG2 -0.19 -0.12 0.04 -0.04 2.34 2.02 3dabA1 GLU 70 HG3 0.24 0.04 0.03 -0.04 2.34 2.61 3dabA1 GLN 71 H 0.10 0.21 0.01 -0.55 8.47 8.24 3dabA1 GLN 71 HA 0.12 0.23 0.05 -0.75 4.36 4.02 3dabA1 GLN 71 HB2 -0.01 -0.04 0.02 -0.04 2.15 2.08 3dabA1 GLN 71 HB3 -0.17 -0.02 0.05 -0.04 2.02 1.85 3dabA1 GLN 71 HG2 0.29 0.15 -0.18 -0.04 2.40 2.63 3dabA1 GLN 71 HG3 0.09 0.05 -0.17 -0.04 2.39 2.32 3dabA1 GLN 71 HE21 0.08 -0.07 0.02 -0.04 6.97 6.95 3dabA1 GLN 71 HE22 0.13 0.41 0.12 -0.04 7.69 8.31 3dabA1 HIS 72 H 0.24 0.06 -0.25 -0.55 8.41 7.92 3dabA1 HIS 72 HA -0.09 0.16 0.78 -0.75 4.63 4.73 3dabA1 HIS 72 HB2 -0.06 -0.20 0.13 -0.04 3.26 3.09 3dabA1 HIS 72 HB3 -0.04 0.07 0.06 -0.04 3.20 3.25 3dabA1 HIS 72 HD2 -0.02 -0.06 -0.08 -0.04 6.97 6.78 3dabA1 HIS 72 HE1 -0.02 0.03 -0.06 -0.04 7.75 7.66 3dabA1 MET 73 H -0.34 0.46 0.00 -0.55 8.47 8.04 3dabA1 MET 73 HA -0.50 0.15 0.79 -0.75 4.52 4.20 3dabA1 MET 73 HB2 -0.22 0.15 0.25 -0.04 2.15 2.28 3dabA1 MET 73 HB3 -0.58 0.02 -0.03 -0.04 2.03 1.39 3dabA1 MET 73 HG2 -1.09 -0.11 -0.03 -0.04 2.63 1.36 3dabA1 MET 73 HG3 -0.27 0.01 0.00 -0.04 2.56 2.26 3dabA1 MET 73 HE3 -0.28 0.01 -0.12 -0.04 2.10 1.67 3dabA1 VAL 74 H -0.64 0.66 0.38 -0.55 8.24 8.09 3dabA1 VAL 74 HA -0.18 0.19 0.75 -0.75 4.13 4.14 3dabA1 VAL 74 HB -1.15 -0.07 0.09 -0.04 2.12 0.95 3dabA1 VAL 74 HG13 0.04 -0.02 -0.33 -0.04 0.97 0.63 3dabA1 VAL 74 HG23 -0.39 0.02 -0.19 -0.04 0.95 0.34 3dabA1 TYR 75 H 0.03 0.89 0.25 -0.55 8.29 8.91 3dabA1 TYR 75 HA -0.01 0.10 1.05 -0.75 4.56 4.94 3dabA1 TYR 75 HB2 -0.05 0.16 0.23 -0.04 3.06 3.35 3dabA1 TYR 75 HB3 -0.02 -0.01 0.13 -0.04 2.98 3.03 3dabA1 TYR 75 HD2 -0.05 0.08 -0.03 -0.04 7.15 7.12 3dabA1 TYR 75 HE2 -0.05 -0.03 -0.05 -0.04 6.85 6.68 3dabA1 CYS 76 H 0.10 0.33 0.04 -0.55 8.50 8.43 3dabA1 CYS 76 HA 0.10 0.22 0.71 -0.75 4.58 4.85 3dabA1 CYS 76 HB2 0.12 -0.23 -0.08 -0.04 2.97 2.75 3dabA1 CYS 76 HB3 0.18 0.02 -0.24 -0.04 2.97 2.89 3dabA1 GLY 77 H 0.11 0.33 0.14 -0.55 8.43 8.46 3dabA1 GLY 77 HA2 0.06 0.02 0.53 -0.51 4.01 4.11 3dabA1 GLY 77 HA3 0.06 0.03 0.39 -0.51 4.01 3.99 3dabA1 GLY 78 H 0.04 0.11 0.18 -0.55 8.43 8.21 3dabA1 GLY 78 HA2 0.02 -0.02 0.32 -0.51 4.01 3.83 3dabA1 GLY 78 HA3 0.02 0.13 0.50 -0.51 4.01 4.15 3dabA1 ASP 79 H 0.06 0.47 -0.29 -0.55 8.40 8.09 3dabA1 ASP 79 HA 0.06 0.21 0.87 -0.75 4.63 5.02 3dabA1 ASP 79 HB2 0.07 0.18 -0.06 -0.04 2.71 2.86 3dabA1 ASP 79 HB3 0.11 -0.12 0.07 -0.04 2.70 2.72 3dabA1 LEU 80 H 0.09 0.25 0.13 -0.55 8.37 8.29 3dabA1 LEU 80 HA 0.02 0.07 0.45 -0.75 4.35 4.14 3dabA1 LEU 80 HB2 0.03 0.06 0.12 -0.04 1.64 1.81 3dabA1 LEU 80 HB3 0.04 0.02 0.10 -0.04 1.64 1.76 3dabA1 LEU 80 HG -0.05 0.01 -0.15 -0.04 1.64 1.41 3dabA1 LEU 80 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.92 3dabA1 LEU 80 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 3dabA1 LEU 81 H 0.10 0.11 -0.24 -0.55 8.37 7.80 3dabA1 LEU 81 HA -0.05 0.08 0.38 -0.75 4.35 4.01 3dabA1 LEU 81 HB2 0.09 0.03 0.03 -0.04 1.64 1.75 3dabA1 LEU 81 HB3 0.17 0.01 -0.00 -0.04 1.64 1.77 3dabA1 LEU 81 HG 0.09 -0.00 -0.30 -0.04 1.64 1.38 3dabA1 LEU 81 HD13 -0.08 -0.00 -0.03 -0.04 0.93 0.78 3dabA1 LEU 81 HD23 0.25 0.02 -0.12 -0.04 0.89 1.00 3dabA1 GLY 82 H 0.07 0.25 -0.19 -0.55 8.43 8.01 3dabA1 GLY 82 HA2 0.04 0.02 0.39 -0.51 4.01 3.95 3dabA1 GLY 82 HA3 0.05 0.19 0.15 -0.51 4.01 3.89 3dabA1 GLU 83 H 0.02 0.42 -0.11 -0.55 8.60 8.38 3dabA1 GLU 83 HA 0.01 0.00 0.42 -0.75 4.29 3.96 3dabA1 GLU 83 HB2 -0.00 0.20 0.17 -0.04 2.09 2.42 3dabA1 GLU 83 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.91 3dabA1 GLU 83 HG2 0.02 0.06 -0.03 -0.04 2.34 2.34 3dabA1 GLU 83 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 3dabA1 LEU 84 H -0.02 0.52 -0.17 -0.55 8.37 8.15 3dabA1 LEU 84 HA -0.03 0.02 0.37 -0.75 4.35 3.96 3dabA1 LEU 84 HB2 -0.06 0.07 0.15 -0.04 1.64 1.76 3dabA1 LEU 84 HB3 -0.07 -0.01 -0.10 -0.04 1.64 1.41 3dabA1 LEU 84 HG -0.05 -0.01 -0.05 -0.04 1.64 1.49 3dabA1 LEU 84 HD13 -0.10 -0.04 -0.22 -0.04 0.93 0.53 3dabA1 LEU 84 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 3dabA1 LEU 85 H -0.04 0.52 -0.11 -0.55 8.37 8.18 3dabA1 LEU 85 HA -0.09 0.06 0.52 -0.75 4.35 4.09 3dabA1 LEU 85 HB2 -0.05 0.03 0.05 -0.04 1.64 1.64 3dabA1 LEU 85 HB3 -0.09 -0.06 -0.12 -0.04 1.64 1.32 3dabA1 LEU 85 HG -0.18 0.02 -0.05 -0.04 1.64 1.39 3dabA1 LEU 85 HD13 -0.33 -0.03 -0.23 -0.04 0.93 0.30 3dabA1 LEU 85 HD23 -0.34 -0.04 -0.15 -0.04 0.89 0.32 3dabA1 GLY 86 H -0.02 0.35 -0.42 -0.55 8.43 7.80 3dabA1 GLY 86 HA2 -0.00 -0.01 0.29 -0.51 4.01 3.78 3dabA1 GLY 86 HA3 -0.01 0.02 0.50 -0.51 4.01 4.01 3dabA1 ARG 87 H 0.01 0.50 0.05 -0.55 8.46 8.48 3dabA1 ARG 87 HA 0.03 0.10 0.75 -0.75 4.34 4.46 3dabA1 ARG 87 HB2 0.02 -0.04 -0.28 -0.04 1.90 1.55 3dabA1 ARG 87 HB3 0.06 -0.03 -0.10 -0.04 1.80 1.69 3dabA1 ARG 87 HG2 0.03 -0.05 0.05 -0.04 1.67 1.64 3dabA1 ARG 87 HG3 0.00 0.26 -0.48 -0.04 1.67 1.41 3dabA1 ARG 87 HD2 -0.03 -0.01 -0.11 -0.04 3.22 3.03 3dabA1 ARG 87 HD3 0.07 0.15 -0.00 -0.04 3.22 3.39 3dabA1 GLN 88 H 0.05 0.19 0.16 -0.55 8.47 8.33 3dabA1 GLN 88 HA 0.07 0.05 0.72 -0.75 4.36 4.45 3dabA1 GLN 88 HB2 0.07 0.04 0.11 -0.04 2.15 2.33 3dabA1 GLN 88 HB3 0.10 0.01 0.09 -0.04 2.02 2.18 3dabA1 GLN 88 HG2 0.05 -0.02 0.05 -0.04 2.40 2.43 3dabA1 GLN 88 HG3 0.04 -0.00 -0.03 -0.04 2.39 2.36 3dabA1 GLN 88 HE21 0.02 0.02 -0.01 -0.04 6.97 6.97 3dabA1 GLN 88 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.65 3dabA1 SER 89 H 0.06 0.21 0.06 -0.55 8.46 8.24 3dabA1 SER 89 HA -0.01 0.13 0.60 -0.75 4.49 4.45 3dabA1 SER 89 HB2 -0.56 0.11 0.13 -0.04 3.95 3.59 3dabA1 SER 89 HB3 -0.07 0.03 -0.13 -0.04 3.93 3.72 3dabA1 PHE 90 H -0.27 0.60 0.35 -0.55 8.34 8.46 3dabA1 PHE 90 HA -0.07 0.09 0.37 -0.75 4.62 4.25 3dabA1 PHE 90 HB2 -0.04 0.01 0.12 -0.04 3.15 3.20 3dabA1 PHE 90 HB3 -0.05 0.11 -0.15 -0.04 3.06 2.93 3dabA1 PHE 90 HD2 -0.05 0.03 -0.31 -0.04 7.28 6.92 3dabA1 PHE 90 HE2 -0.04 0.00 -0.19 -0.04 7.38 7.11 3dabA1 PHE 90 HZ -0.04 0.02 -0.13 -0.04 7.32 7.13 3dabA1 SER 91 H 0.11 0.25 0.14 -0.55 8.46 8.41 3dabA1 SER 91 HA -0.26 0.38 1.04 -0.75 4.49 4.89 3dabA1 SER 91 HB2 -0.01 0.06 -0.03 -0.04 3.95 3.93 3dabA1 SER 91 HB3 0.07 0.04 0.12 -0.04 3.93 4.12 3dabA1 VAL 92 H -0.14 0.78 0.28 -0.55 8.24 8.61 3dabA1 VAL 92 HA 0.14 0.07 0.49 -0.75 4.13 4.08 3dabA1 VAL 92 HB 0.01 0.01 0.09 -0.04 2.12 2.19 3dabA1 VAL 92 HG13 -0.04 0.08 0.16 -0.04 0.97 1.13 3dabA1 VAL 92 HG23 0.04 0.00 -0.03 -0.04 0.95 0.92 3dabA1 LYS 93 H 0.11 0.02 -0.26 -0.55 8.42 7.74 3dabA1 LYS 93 HA 0.04 0.17 0.67 -0.75 4.32 4.45 3dabA1 LYS 93 HB2 0.05 -0.05 -0.01 -0.04 1.87 1.83 3dabA1 LYS 93 HB3 -0.01 0.04 0.06 -0.04 1.79 1.84 3dabA1 LYS 93 HG2 -0.03 0.06 -0.01 -0.04 1.46 1.45 3dabA1 LYS 93 HG3 -0.02 -0.08 -0.00 -0.04 1.46 1.32 3dabA1 ASP 94 H 0.10 0.26 -0.43 -0.55 8.40 7.78 3dabA1 ASP 94 HA 0.08 0.17 0.57 -0.75 4.63 4.69 3dabA1 ASP 94 HB2 0.06 0.05 0.01 -0.04 2.71 2.80 3dabA1 ASP 94 HB3 0.08 -0.07 0.19 -0.04 2.70 2.86 3dabA1 PRO 95 HA 0.17 0.12 0.31 -0.51 4.44 4.54 3dabA1 PRO 95 HB2 0.03 -0.07 0.11 -0.04 2.28 2.30 3dabA1 PRO 95 HB3 0.13 0.10 0.11 -0.04 2.02 2.32 3dabA1 PRO 95 HG2 0.36 -0.02 -0.05 -0.04 2.03 2.27 3dabA1 PRO 95 HG3 0.21 0.11 0.03 -0.04 2.03 2.34 3dabA1 PRO 95 HD2 0.12 0.09 -0.04 -0.04 3.68 3.80 3dabA1 PRO 95 HD3 0.11 0.22 -0.39 -0.04 3.65 3.56 3dabA1 SER 96 H 0.12 0.17 -0.46 -0.55 8.46 7.74 3dabA1 SER 96 HA 0.23 0.01 0.25 -0.75 4.49 4.23 3dabA1 SER 96 HB2 0.06 0.01 0.06 -0.04 3.95 4.03 3dabA1 SER 96 HB3 0.07 0.01 0.06 -0.04 3.93 4.03 3dabA1 PRO 97 HA -0.03 0.09 0.57 -0.51 4.44 4.56 3dabA1 PRO 97 HB2 -0.12 0.07 -0.06 -0.04 2.28 2.12 3dabA1 PRO 97 HB3 -0.03 0.08 0.10 -0.04 2.02 2.14 3dabA1 PRO 97 HG2 0.01 0.00 0.04 -0.04 2.03 2.03 3dabA1 PRO 97 HG3 0.04 0.06 0.09 -0.04 2.03 2.17 3dabA1 PRO 97 HD2 0.06 0.12 -0.10 -0.04 3.68 3.73 3dabA1 PRO 97 HD3 0.05 0.09 0.11 -0.04 3.65 3.86 3dabA1 LEU 98 H -0.19 0.32 -0.26 -0.55 8.37 7.69 3dabA1 LEU 98 HA -0.41 0.06 0.51 -0.75 4.35 3.76 3dabA1 LEU 98 HB2 -0.64 -0.04 0.04 -0.04 1.64 0.96 3dabA1 LEU 98 HB3 -0.37 0.26 0.19 -0.04 1.64 1.68 3dabA1 LEU 98 HG -0.52 -0.02 -0.25 -0.04 1.64 0.82 3dabA1 LEU 98 HD13 -0.30 -0.01 -0.03 -0.04 0.93 0.54 3dabA1 LEU 98 HD23 -0.21 -0.00 -0.04 -0.04 0.89 0.60 3dabA1 TYR 99 H -0.05 0.40 -0.07 -0.55 8.29 8.02 3dabA1 TYR 99 HA -0.04 0.02 0.37 -0.75 4.56 4.15 3dabA1 TYR 99 HB2 -0.02 0.08 0.09 -0.04 3.06 3.17 3dabA1 TYR 99 HB3 -0.02 -0.01 -0.01 -0.04 2.98 2.90 3dabA1 TYR 99 HD2 -0.01 -0.00 -0.15 -0.04 7.15 6.94 3dabA1 TYR 99 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 3dabA1 ASP 100 H 0.05 0.61 -0.03 -0.55 8.40 8.49 3dabA1 ASP 100 HA 0.02 0.01 0.50 -0.75 4.63 4.41 3dabA1 ASP 100 HB2 -0.03 0.11 0.19 -0.04 2.71 2.94 3dabA1 ASP 100 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.64 3dabA1 MET 101 H -0.08 0.48 -0.27 -0.55 8.47 8.05 3dabA1 MET 101 HA -0.05 0.07 0.36 -0.75 4.52 4.15 3dabA1 MET 101 HB2 -0.11 0.11 0.11 -0.04 2.15 2.22 3dabA1 MET 101 HB3 -0.15 0.07 0.14 -0.04 2.03 2.05 3dabA1 MET 101 HG2 -0.07 0.05 -0.09 -0.04 2.63 2.47 3dabA1 MET 101 HG3 -0.11 -0.06 -0.36 -0.04 2.56 1.99 3dabA1 MET 101 HE3 -0.16 -0.00 -0.08 -0.04 2.10 1.82 3dabA1 LEU 102 H -0.07 0.56 -0.12 -0.55 8.37 8.19 3dabA1 LEU 102 HA -0.04 -0.03 0.33 -0.75 4.35 3.86 3dabA1 LEU 102 HB2 0.01 0.09 0.10 -0.04 1.64 1.79 3dabA1 LEU 102 HB3 0.01 -0.07 -0.05 -0.04 1.64 1.48 3dabA1 LEU 102 HG -0.15 0.21 -0.00 -0.04 1.64 1.66 3dabA1 LEU 102 HD13 -0.12 -0.03 -0.11 -0.04 0.93 0.62 3dabA1 LEU 102 HD23 -0.08 -0.02 -0.10 -0.04 0.89 0.65 3dabA1 ARG 103 H 0.02 0.58 -0.20 -0.55 8.46 8.31 3dabA1 ARG 103 HA 0.02 0.01 0.52 -0.75 4.34 4.13 3dabA1 ARG 103 HB2 0.02 0.14 0.20 -0.04 1.90 2.22 3dabA1 ARG 103 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 3dabA1 ARG 103 HG2 0.03 -0.05 0.06 -0.04 1.67 1.66 3dabA1 ARG 103 HG3 0.06 0.05 0.05 -0.04 1.67 1.78 3dabA1 ARG 103 HD2 0.02 0.01 0.01 -0.04 3.22 3.21 3dabA1 ARG 103 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 3dabA1 LYS 104 H -0.01 0.41 -0.25 -0.55 8.42 8.01 3dabA1 LYS 104 HA -0.01 0.06 0.60 -0.75 4.32 4.22 3dabA1 LYS 104 HB2 -0.02 0.14 0.14 -0.04 1.87 2.08 3dabA1 LYS 104 HB3 -0.01 -0.09 0.08 -0.04 1.79 1.73 3dabA1 LYS 104 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.36 3dabA1 LYS 104 HG3 -0.01 0.10 0.05 -0.04 1.46 1.56 3dabA1 LYS 104 HD2 -0.02 0.04 -0.10 -0.04 1.69 1.57 3dabA1 LYS 104 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.58 3dabA1 ASN 105 H -0.02 0.28 -0.23 -0.55 8.53 8.02 3dabA1 ASN 105 HA -0.02 0.13 0.80 -0.75 4.76 4.91 3dabA1 ASN 105 HB2 -0.04 0.15 0.01 -0.04 2.88 2.96 3dabA1 ASN 105 HB3 -0.04 -0.20 0.13 -0.04 2.79 2.64 3dabA1 ASN 105 HD21 -0.04 0.03 -0.04 -0.04 7.03 6.94 3dabA1 ASN 105 HD22 -0.04 0.40 0.05 -0.04 7.74 8.10 3dabA1 LEU 106 H -0.00 0.44 -0.10 -0.55 8.37 8.16 3dabA1 LEU 106 HA 0.01 0.07 0.78 -0.75 4.35 4.46 3dabA1 LEU 106 HB2 0.02 0.17 0.11 -0.04 1.64 1.90 3dabA1 LEU 106 HB3 0.03 -0.09 -0.13 -0.04 1.64 1.41 3dabA1 LEU 106 HG -0.01 0.02 -0.12 -0.04 1.64 1.49 3dabA1 LEU 106 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 3dabA1 LEU 106 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 3dabA1 VAL 107 H 0.02 0.76 0.19 -0.55 8.24 8.66 3dabA1 VAL 107 HA 0.01 0.16 0.86 -0.75 4.13 4.40 3dabA1 VAL 107 HB 0.01 0.01 0.14 -0.04 2.12 2.24 3dabA1 VAL 107 HG13 0.00 0.05 -0.08 -0.04 0.97 0.90 3dabA1 VAL 107 HG23 0.00 -0.01 -0.08 -0.04 0.95 0.82 3dabA1 THR 108 H 0.01 0.13 0.15 -0.55 8.28 8.02 3dabA1 THR 108 HA 0.02 0.12 0.48 -0.75 4.39 4.25 3dabA1 THR 108 HB 0.01 0.20 0.13 -0.04 4.32 4.61 3dabA1 THR 108 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 3dabA1 LEU 109 H 0.01 0.61 0.17 -0.55 8.37 8.61 3dabA1 LEU 109 HA 0.00 0.16 0.34 -0.75 4.35 4.10 3dabA1 LEU 109 HB2 0.00 0.08 -0.11 -0.04 1.64 1.57 3dabA1 LEU 109 HB3 -0.00 -0.01 -0.06 -0.04 1.64 1.53 3dabA1 LEU 109 HG 0.01 0.02 -0.50 -0.04 1.64 1.12 3dabA1 LEU 109 HD13 -0.01 0.01 -0.44 -0.04 0.93 0.46 3dabA1 LEU 109 HD23 -0.00 0.02 -0.21 -0.04 0.89 0.66