============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 10 0.840 -2.473 57.477 54.375 -99.200 -91.000 TYR 14 0.840 -1.105 46.755 52.798 -99.200 -91.000 PHE 25 1.000 -1.551 40.584 38.563 -99.200 -91.000 TYR 32 0.840 1.101 36.443 39.026 -99.200 -91.000 PHE 83 1.000 12.509 47.054 20.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d7iA1 GLY 8 HA2 0.02 -0.01 0.16 -0.51 4.01 3.67 3d7iA1 GLY 8 HA3 0.03 -0.11 0.14 -0.51 4.01 3.56 3d7iA1 GLU 9 H 0.02 0.08 0.09 -0.55 8.60 8.24 3d7iA1 GLU 9 HA 0.01 0.13 0.51 -0.75 4.29 4.18 3d7iA1 GLY 10 H 0.03 0.04 -0.13 -0.55 8.43 7.82 3d7iA1 GLY 10 HA2 0.04 0.04 0.20 -0.51 4.01 3.78 3d7iA1 GLY 10 HA3 0.04 0.04 0.17 -0.51 4.01 3.75 3d7iA1 LYS 12 HA -0.07 -0.08 0.31 -0.75 4.32 3.72 3d7iA1 VAL 13 H 0.00 0.56 -0.59 -0.55 8.24 7.66 3d7iA1 VAL 13 HA -0.06 0.05 0.48 -0.75 4.13 3.86 3d7iA1 VAL 13 HB 0.03 0.07 0.11 -0.04 2.12 2.29 3d7iA1 VAL 13 HG13 -0.04 -0.03 0.00 -0.04 0.97 0.87 3d7iA1 VAL 13 HG23 -0.00 0.09 -0.00 -0.04 0.95 0.98 3d7iA1 VAL 14 H 0.06 0.55 0.31 -0.55 8.24 8.61 3d7iA1 VAL 14 HA 0.25 0.02 0.48 -0.75 4.13 4.12 3d7iA1 VAL 14 HB 0.16 0.02 -0.05 -0.04 2.12 2.21 3d7iA1 VAL 14 HG13 0.24 -0.02 -0.15 -0.04 0.97 1.00 3d7iA1 VAL 14 HG23 0.14 0.11 0.06 -0.04 0.95 1.22 3d7iA1 ALA 15 H -0.10 0.21 -0.34 -0.55 8.40 7.62 3d7iA1 ALA 15 HA -0.34 -0.05 0.28 -0.75 4.34 3.47 3d7iA1 ALA 15 HB3 -0.74 0.05 0.01 -0.04 1.41 0.69 3d7iA1 ALA 16 H -0.13 0.37 -0.27 -0.55 8.40 7.82 3d7iA1 ALA 16 HA -0.11 0.03 0.45 -0.75 4.34 3.95 3d7iA1 ALA 16 HB3 -0.10 0.01 0.12 -0.04 1.41 1.40 3d7iA1 ALA 17 H -0.20 0.60 -0.03 -0.55 8.40 8.22 3d7iA1 ALA 17 HA -0.28 0.08 0.42 -0.75 4.34 3.79 3d7iA1 ALA 17 HB3 -0.70 -0.02 0.07 -0.04 1.41 0.72 3d7iA1 TYR 18 H -0.10 0.71 -0.00 -0.55 8.29 8.35 3d7iA1 TYR 18 HA 0.02 0.16 0.86 -0.75 4.56 4.85 3d7iA1 TYR 18 HB2 0.05 -0.01 0.21 -0.04 3.06 3.27 3d7iA1 TYR 18 HB3 0.03 -0.15 0.13 -0.04 2.98 2.96 3d7iA1 TYR 18 HD2 0.02 -0.01 0.01 -0.04 7.15 7.12 3d7iA1 TYR 18 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 3d7iA1 PRO 19 HA 0.14 0.11 0.20 -0.51 4.44 4.38 3d7iA1 PRO 19 HB2 0.06 -0.03 0.01 -0.04 2.28 2.28 3d7iA1 PRO 19 HB3 0.03 0.21 0.08 -0.04 2.02 2.30 3d7iA1 PRO 19 HG2 0.05 -0.09 0.09 -0.04 2.03 2.03 3d7iA1 PRO 19 HG3 0.02 0.11 0.04 -0.04 2.03 2.16 3d7iA1 PRO 19 HD2 0.06 0.10 0.10 -0.04 3.68 3.91 3d7iA1 PRO 19 HD3 -0.01 0.31 -0.26 -0.04 3.65 3.65 3d7iA1 ASP 20 H 0.09 0.19 -0.10 -0.55 8.40 8.04 3d7iA1 ASP 20 HA 0.06 0.08 0.44 -0.75 4.63 4.46 3d7iA1 ASP 20 HB2 0.06 0.00 0.08 -0.04 2.71 2.81 3d7iA1 ASP 20 HB3 0.04 0.02 -0.02 -0.04 2.70 2.70 3d7iA1 LEU 21 H 0.11 0.17 -0.19 -0.55 8.37 7.92 3d7iA1 LEU 21 HA 0.03 0.03 0.43 -0.75 4.35 4.08 3d7iA1 LEU 21 HB2 0.04 -0.01 0.09 -0.04 1.64 1.72 3d7iA1 LEU 21 HB3 0.14 0.18 0.12 -0.04 1.64 2.04 3d7iA1 LEU 21 HG 0.05 -0.02 -0.15 -0.04 1.64 1.47 3d7iA1 LEU 21 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 3d7iA1 LEU 21 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.80 3d7iA1 TYR 22 H 0.23 0.67 -0.16 -0.55 8.29 8.48 3d7iA1 TYR 22 HA 0.04 0.00 0.27 -0.75 4.56 4.12 3d7iA1 TYR 22 HB2 0.05 0.00 -0.34 -0.04 3.06 2.74 3d7iA1 TYR 22 HB3 0.04 0.14 0.03 -0.04 2.98 3.15 3d7iA1 TYR 22 HD2 0.03 0.01 -0.10 -0.04 7.15 7.05 3d7iA1 TYR 22 HE2 0.02 0.04 -0.06 -0.04 6.85 6.80 3d7iA1 ASP 23 H 0.10 0.62 -0.18 -0.55 8.40 8.39 3d7iA1 ASP 23 HA -0.15 0.00 0.32 -0.75 4.63 4.05 3d7iA1 ASP 23 HB2 0.06 0.00 0.14 -0.04 2.71 2.87 3d7iA1 ASP 23 HB3 0.02 0.00 0.22 -0.04 2.70 2.90 3d7iA1 ILE 24 H -0.02 0.60 -0.10 -0.55 8.25 8.18 3d7iA1 ILE 24 HA -0.04 0.00 0.49 -0.75 4.18 3.88 3d7iA1 ILE 24 HB -0.01 0.00 0.11 -0.04 1.89 1.95 3d7iA1 ILE 24 HG12 -0.02 0.01 0.00 -0.04 1.49 1.45 3d7iA1 ILE 24 HG13 -0.03 0.00 -0.03 -0.04 1.21 1.11 3d7iA1 ILE 24 HG23 -0.01 0.03 0.06 -0.04 0.93 0.97 3d7iA1 ILE 24 HD13 -0.02 -0.01 0.04 -0.04 0.88 0.85 3d7iA1 ILE 25 H -0.08 0.63 -0.15 -0.55 8.25 8.11 3d7iA1 ILE 25 HA -0.05 0.00 0.45 -0.75 4.18 3.83 3d7iA1 ILE 25 HB -0.11 0.14 0.16 -0.04 1.89 2.04 3d7iA1 ILE 25 HG12 -0.01 -0.04 0.01 -0.04 1.49 1.41 3d7iA1 ILE 25 HG13 -0.01 0.07 0.04 -0.04 1.21 1.27 3d7iA1 ILE 25 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.69 3d7iA1 ILE 25 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 3d7iA1 VAL 26 H -0.31 0.60 -0.07 -0.55 8.24 7.91 3d7iA1 VAL 26 HA -0.12 0.03 0.44 -0.75 4.13 3.72 3d7iA1 VAL 26 HB -0.25 0.08 0.12 -0.04 2.12 2.03 3d7iA1 VAL 26 HG13 -0.07 -0.01 -0.11 -0.04 0.97 0.74 3d7iA1 VAL 26 HG23 -0.64 0.06 0.01 -0.04 0.95 0.34 3d7iA1 LYS 27 H -0.10 0.50 -0.11 -0.55 8.42 8.15 3d7iA1 LYS 27 HA -0.04 0.03 0.49 -0.75 4.32 4.05 3d7iA1 LYS 27 HB2 -0.05 0.02 0.16 -0.04 1.87 1.96 3d7iA1 LYS 27 HB3 -0.03 -0.02 0.03 -0.04 1.79 1.73 3d7iA1 LYS 27 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.37 3d7iA1 LYS 27 HG3 -0.06 0.24 0.10 -0.04 1.46 1.70 3d7iA1 LYS 27 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.62 3d7iA1 LYS 27 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.60 3d7iA1 LYS 27 HE2 -0.03 -0.03 -0.18 -0.04 2.99 2.72 3d7iA1 LYS 27 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3d7iA1 LEU 28 H -0.05 0.80 -0.06 -0.55 8.37 8.51 3d7iA1 LEU 28 HA -0.04 0.01 0.48 -0.75 4.35 4.05 3d7iA1 LEU 28 HB2 -0.04 0.03 0.12 -0.04 1.64 1.70 3d7iA1 LEU 28 HB3 -0.04 0.11 0.21 -0.04 1.64 1.88 3d7iA1 LEU 28 HG -0.06 -0.04 -0.23 -0.04 1.64 1.28 3d7iA1 LEU 28 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 3d7iA1 LEU 28 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 3d7iA1 ASN 29 H -0.03 0.67 -0.08 -0.55 8.53 8.54 3d7iA1 ASN 29 HA -0.00 0.00 0.38 -0.75 4.76 4.38 3d7iA1 ASN 29 HB2 0.04 0.00 0.12 -0.04 2.88 3.00 3d7iA1 ASN 29 HB3 0.02 0.00 0.18 -0.04 2.79 2.95 3d7iA1 ASN 29 HD21 0.10 -0.03 -0.11 -0.04 7.03 6.95 3d7iA1 ASN 29 HD22 0.06 0.07 -0.21 -0.04 7.74 7.62 3d7iA1 ASP 30 H -0.01 0.60 -0.17 -0.55 8.40 8.28 3d7iA1 ASP 30 HA 0.03 0.02 0.34 -0.75 4.63 4.26 3d7iA1 ASP 30 HB2 -0.02 0.06 0.17 -0.04 2.71 2.88 3d7iA1 ASP 30 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 3d7iA1 THR 31 H -0.02 0.58 -0.14 -0.55 8.28 8.15 3d7iA1 THR 31 HA -0.01 0.05 0.38 -0.75 4.39 4.06 3d7iA1 THR 31 HB -0.04 0.03 0.14 -0.04 4.32 4.41 3d7iA1 THR 31 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.08 3d7iA1 VAL 32 H -0.09 0.71 -0.04 -0.55 8.24 8.27 3d7iA1 VAL 32 HA -0.14 -0.01 0.41 -0.75 4.13 3.64 3d7iA1 VAL 32 HB -0.33 0.11 0.16 -0.04 2.12 2.02 3d7iA1 VAL 32 HG13 -0.76 -0.03 -0.16 -0.04 0.97 -0.02 3d7iA1 VAL 32 HG23 -0.15 -0.01 0.02 -0.04 0.95 0.77 3d7iA1 PHE 33 H -0.00 0.50 -0.32 -0.55 8.34 7.97 3d7iA1 PHE 33 HA 0.07 0.03 0.52 -0.75 4.62 4.49 3d7iA1 PHE 33 HB2 -0.10 0.18 0.09 -0.04 3.15 3.28 3d7iA1 PHE 33 HB3 -0.12 -0.13 0.17 -0.04 3.06 2.95 3d7iA1 PHE 33 HD2 0.14 0.03 -0.02 -0.04 7.28 7.39 3d7iA1 PHE 33 HE2 0.09 -0.02 -0.18 -0.04 7.38 7.22 3d7iA1 PHE 33 HZ 0.09 -0.01 -0.06 -0.04 7.32 7.29 3d7iA1 THR 34 H 0.03 0.45 -0.72 -0.55 8.28 7.49 3d7iA1 THR 34 HA 0.05 0.02 0.78 -0.75 4.39 4.49 3d7iA1 THR 34 HB 0.01 0.04 0.22 -0.04 4.32 4.55 3d7iA1 THR 34 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.15 3d7iA1 GLY 35 H 0.08 0.11 -0.16 -0.55 8.43 7.91 3d7iA1 GLY 35 HA2 0.02 0.10 0.45 -0.51 4.01 4.07 3d7iA1 GLY 35 HA3 0.05 0.01 0.29 -0.51 4.01 3.85 3d7iA1 LYS 36 H 0.01 0.09 0.19 -0.55 8.42 8.16 3d7iA1 LYS 36 HA 0.01 0.20 0.62 -0.75 4.32 4.40 3d7iA1 LYS 36 HB2 0.01 -0.09 0.14 -0.04 1.87 1.88 3d7iA1 LYS 36 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 3d7iA1 LYS 36 HG2 0.00 0.03 0.10 -0.04 1.46 1.54 3d7iA1 LYS 36 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 3d7iA1 LYS 36 HD2 0.01 0.07 0.02 -0.04 1.69 1.75 3d7iA1 LYS 36 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 3d7iA1 LYS 36 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 3d7iA1 LYS 36 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 3d7iA1 THR 37 H 0.02 -0.14 -0.00 -0.55 8.28 7.61 3d7iA1 THR 37 HA 0.02 0.00 0.82 -0.75 4.39 4.47 3d7iA1 THR 37 HB 0.01 0.00 0.06 -0.04 4.32 4.36 3d7iA1 THR 37 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 3d7iA1 LEU 38 H 0.03 -0.01 0.12 -0.55 8.37 7.97 3d7iA1 LEU 38 HA 0.03 0.09 0.54 -0.75 4.35 4.25 3d7iA1 LEU 38 HB2 0.05 0.01 0.09 -0.04 1.64 1.75 3d7iA1 LEU 38 HB3 0.05 0.01 0.04 -0.04 1.64 1.69 3d7iA1 LEU 38 HG 0.02 -0.06 0.07 -0.04 1.64 1.64 3d7iA1 LEU 38 HD13 0.03 0.02 -0.01 -0.04 0.93 0.92 3d7iA1 LEU 38 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 3d7iA1 ASP 39 H 0.04 0.07 0.19 -0.55 8.40 8.15 3d7iA1 ASP 39 HA 0.08 0.29 0.66 -0.75 4.63 4.90 3d7iA1 ASP 39 HB2 0.06 -0.02 0.20 -0.04 2.71 2.91 3d7iA1 ASP 39 HB3 0.04 0.16 0.12 -0.04 2.70 2.98 3d7iA1 TYR 40 H 0.17 0.22 0.19 -0.55 8.29 8.32 3d7iA1 TYR 40 HA 0.08 0.00 0.41 -0.75 4.56 4.30 3d7iA1 TYR 40 HB2 0.01 0.00 0.19 -0.04 3.06 3.22 3d7iA1 TYR 40 HB3 -0.02 0.00 0.17 -0.04 2.98 3.08 3d7iA1 TYR 40 HD2 -0.09 -0.01 0.04 -0.04 7.15 7.05 3d7iA1 TYR 40 HE2 -1.08 0.03 -0.05 -0.04 6.85 5.71 3d7iA1 LYS 41 H -0.01 0.15 -0.07 -0.55 8.42 7.93 3d7iA1 LYS 41 HA -0.33 0.13 0.41 -0.75 4.32 3.77 3d7iA1 LYS 41 HB2 -0.07 0.10 0.11 -0.04 1.87 1.97 3d7iA1 LYS 41 HB3 -0.04 -0.06 0.08 -0.04 1.79 1.73 3d7iA1 LYS 41 HG2 -0.07 -0.03 -0.20 -0.04 1.46 1.12 3d7iA1 LYS 41 HG3 -0.10 0.04 0.02 -0.04 1.46 1.38 3d7iA1 LYS 41 HD2 -0.03 0.10 0.01 -0.04 1.69 1.72 3d7iA1 LYS 41 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.57 3d7iA1 LYS 41 HE2 -0.03 -0.06 -0.04 -0.04 2.99 2.82 3d7iA1 LYS 41 HE3 -0.04 0.04 -0.04 -0.04 2.99 2.91 3d7iA1 THR 42 H -0.02 0.07 -0.24 -0.55 8.28 7.54 3d7iA1 THR 42 HA -0.02 0.07 0.43 -0.75 4.39 4.12 3d7iA1 THR 42 HB 0.03 0.06 0.10 -0.04 4.32 4.47 3d7iA1 THR 42 HG23 0.02 0.02 -0.08 -0.04 1.22 1.13 3d7iA1 GLN 43 H 0.07 0.49 -0.12 -0.55 8.47 8.36 3d7iA1 GLN 43 HA 0.11 0.02 0.53 -0.75 4.36 4.27 3d7iA1 GLN 43 HB2 0.37 0.07 0.13 -0.04 2.15 2.69 3d7iA1 GLN 43 HB3 0.50 0.02 -0.01 -0.04 2.02 2.49 3d7iA1 GLN 43 HG2 0.11 -0.05 0.01 -0.04 2.40 2.43 3d7iA1 GLN 43 HG3 0.14 0.03 -0.07 -0.04 2.39 2.45 3d7iA1 GLN 43 HE21 0.02 0.46 0.09 -0.04 6.97 7.50 3d7iA1 GLN 43 HE22 0.03 -0.12 0.02 -0.04 7.69 7.57 3d7iA1 LYS 44 H -0.20 0.58 -0.15 -0.55 8.42 8.10 3d7iA1 LYS 44 HA -0.03 0.00 0.48 -0.75 4.32 4.02 3d7iA1 LYS 44 HB2 -0.96 0.12 0.11 -0.04 1.87 1.10 3d7iA1 LYS 44 HB3 -0.37 0.00 0.08 -0.04 1.79 1.45 3d7iA1 LYS 44 HG2 -0.49 0.02 -0.03 -0.04 1.46 0.92 3d7iA1 LYS 44 HG3 -0.20 0.00 0.03 -0.04 1.46 1.24 3d7iA1 LYS 44 HD2 -0.11 0.03 0.00 -0.04 1.69 1.57 3d7iA1 LYS 44 HD3 -0.22 -0.05 0.02 -0.04 1.68 1.39 3d7iA1 LYS 44 HE2 -0.87 -0.02 -0.04 -0.04 2.99 2.02 3d7iA1 LYS 44 HE3 0.42 0.02 -0.04 -0.04 2.99 3.34 3d7iA1 LEU 45 H -0.07 0.56 -0.08 -0.55 8.37 8.23 3d7iA1 LEU 45 HA -0.03 0.04 0.53 -0.75 4.35 4.13 3d7iA1 LEU 45 HB2 -0.02 0.12 0.19 -0.04 1.64 1.89 3d7iA1 LEU 45 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.59 3d7iA1 LEU 45 HG -0.07 0.11 0.06 -0.04 1.64 1.69 3d7iA1 LEU 45 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.76 3d7iA1 LEU 45 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 3d7iA1 ILE 46 H 0.02 0.52 -0.11 -0.55 8.25 8.13 3d7iA1 ILE 46 HA 0.02 0.02 0.46 -0.75 4.18 3.93 3d7iA1 ILE 46 HB 0.06 0.15 0.20 -0.04 1.89 2.26 3d7iA1 ILE 46 HG12 0.02 -0.03 0.03 -0.04 1.49 1.48 3d7iA1 ILE 46 HG13 0.02 0.10 0.08 -0.04 1.21 1.37 3d7iA1 ILE 46 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.83 3d7iA1 ILE 46 HD13 0.03 -0.03 -0.06 -0.04 0.88 0.78 3d7iA1 ALA 47 H 0.09 0.50 -0.16 -0.55 8.40 8.28 3d7iA1 ALA 47 HA 0.07 -0.02 0.38 -0.75 4.34 4.02 3d7iA1 ALA 47 HB3 0.17 0.04 0.11 -0.04 1.41 1.69 3d7iA1 ILE 48 H 0.02 0.54 -0.12 -0.55 8.25 8.14 3d7iA1 ILE 48 HA 0.02 0.00 0.51 -0.75 4.18 3.96 3d7iA1 ILE 48 HB -0.00 0.13 0.19 -0.04 1.89 2.17 3d7iA1 ILE 48 HG12 -0.01 -0.03 0.07 -0.04 1.49 1.48 3d7iA1 ILE 48 HG13 -0.01 0.08 0.13 -0.04 1.21 1.38 3d7iA1 ILE 48 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.79 3d7iA1 ILE 48 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.75 3d7iA1 GLY 49 H 0.02 0.51 -0.20 -0.55 8.43 8.21 3d7iA1 GLY 49 HA2 0.02 -0.00 0.26 -0.51 4.01 3.78 3d7iA1 GLY 49 HA3 0.02 0.05 0.29 -0.51 4.01 3.86 3d7iA1 ILE 50 H 0.03 0.56 -0.13 -0.55 8.25 8.15 3d7iA1 ILE 50 HA 0.02 0.05 0.37 -0.75 4.18 3.87 3d7iA1 ILE 50 HB 0.03 0.07 0.15 -0.04 1.89 2.09 3d7iA1 ILE 50 HG12 0.01 -0.02 0.00 -0.04 1.49 1.44 3d7iA1 ILE 50 HG13 0.02 0.11 0.04 -0.04 1.21 1.34 3d7iA1 ILE 50 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 3d7iA1 ILE 50 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 3d7iA1 VAL 51 H 0.03 0.59 -0.03 -0.55 8.24 8.28 3d7iA1 VAL 51 HA 0.02 0.00 0.39 -0.75 4.13 3.78 3d7iA1 VAL 51 HB 0.02 0.00 -0.07 -0.04 2.12 2.03 3d7iA1 VAL 51 HG13 0.03 -0.02 -0.00 -0.04 0.97 0.93 3d7iA1 VAL 51 HG23 0.02 0.09 -0.02 -0.04 0.95 1.00 3d7iA1 ALA 52 H 0.02 0.72 -0.18 -0.55 8.40 8.41 3d7iA1 ALA 52 HA 0.01 0.03 0.41 -0.75 4.34 4.03 3d7iA1 ALA 52 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 3d7iA1 SER 53 H 0.02 0.36 -0.47 -0.55 8.46 7.83 3d7iA1 SER 53 HA 0.03 0.00 0.48 -0.75 4.49 4.25 3d7iA1 SER 53 HB2 0.02 0.00 0.11 -0.04 3.95 4.04 3d7iA1 SER 53 HB3 0.02 0.00 0.11 -0.04 3.93 4.02 3d7iA1 ARG 54 H 0.02 0.39 -0.47 -0.55 8.46 7.85 3d7iA1 ARG 54 HA 0.01 0.15 0.73 -0.75 4.34 4.48 3d7iA1 ARG 54 HB2 0.01 0.06 0.10 -0.04 1.90 2.03 3d7iA1 ARG 54 HB3 0.01 -0.19 0.17 -0.04 1.80 1.75 3d7iA1 ARG 54 HG2 0.01 0.08 -0.17 -0.04 1.67 1.55 3d7iA1 ARG 54 HG3 0.01 0.18 -0.09 -0.04 1.67 1.74 3d7iA1 ARG 54 HD2 0.01 -0.04 0.01 -0.04 3.22 3.15 3d7iA1 ARG 54 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 3d7iA1 CYS 55 H 0.01 0.08 0.12 -0.55 8.50 8.17 3d7iA1 CYS 55 HA 0.01 0.28 0.45 -0.75 4.58 4.56 3d7iA1 CYS 55 HB2 0.01 -0.03 0.07 -0.04 2.97 2.98 3d7iA1 CYS 55 HB3 0.01 -0.01 0.13 -0.04 2.97 3.06 3d7iA1 ASP 56 H 0.01 0.14 -0.16 -0.55 8.40 7.84 3d7iA1 ASP 56 HA 0.01 0.11 0.60 -0.75 4.63 4.59 3d7iA1 ASP 56 HB2 0.01 0.06 0.08 -0.04 2.71 2.82 3d7iA1 ASP 56 HB3 0.01 0.04 0.16 -0.04 2.70 2.87 3d7iA1 GLU 57 H 0.00 0.31 0.23 -0.55 8.60 8.59 3d7iA1 GLU 57 HA -0.00 0.14 0.34 -0.75 4.29 4.01 3d7iA1 VAL 58 H 0.01 0.07 -0.18 -0.55 8.24 7.58 3d7iA1 VAL 58 HA 0.00 0.15 0.36 -0.75 4.13 3.89 3d7iA1 VAL 58 HB 0.01 -0.06 0.07 -0.04 2.12 2.10 3d7iA1 VAL 58 HG13 0.01 0.02 -0.15 -0.04 0.97 0.81 3d7iA1 VAL 58 HG23 0.01 0.02 0.02 -0.04 0.95 0.95 3d7iA1 ALA 59 H 0.01 0.06 -0.21 -0.55 8.40 7.72 3d7iA1 ALA 59 HA 0.02 0.06 0.40 -0.75 4.34 4.07 3d7iA1 ALA 59 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 3d7iA1 ILE 60 H 0.01 0.34 -0.33 -0.55 8.25 7.72 3d7iA1 ILE 60 HA 0.01 -0.02 0.31 -0.75 4.18 3.72 3d7iA1 ILE 60 HB -0.00 0.07 0.09 -0.04 1.89 2.00 3d7iA1 ILE 60 HG12 0.00 -0.09 -0.40 -0.04 1.49 0.96 3d7iA1 ILE 60 HG13 0.01 0.03 -0.13 -0.04 1.21 1.07 3d7iA1 ILE 60 HG23 -0.01 -0.00 -0.11 -0.04 0.93 0.77 3d7iA1 ILE 60 HD13 -0.00 0.04 -0.17 -0.04 0.88 0.70 3d7iA1 GLU 61 H -0.00 0.55 -0.06 -0.55 8.60 8.54 3d7iA1 GLU 61 HA -0.01 0.05 0.29 -0.75 4.29 3.86 3d7iA1 LYS 62 H 0.01 0.47 -0.22 -0.55 8.42 8.12 3d7iA1 LYS 62 HA 0.01 0.03 0.41 -0.75 4.32 4.01 3d7iA1 GLN 63 H 0.01 0.62 -0.08 -0.55 8.47 8.48 3d7iA1 GLN 63 HA 0.01 -0.04 0.35 -0.75 4.36 3.93 3d7iA1 GLN 63 HB2 0.01 0.18 0.15 -0.04 2.15 2.45 3d7iA1 GLN 63 HB3 0.01 -0.10 0.08 -0.04 2.02 1.97 3d7iA1 GLN 63 HG2 0.04 0.06 0.01 -0.04 2.40 2.47 3d7iA1 GLN 63 HG3 0.04 -0.04 -0.11 -0.04 2.39 2.25 3d7iA1 GLN 63 HE21 0.14 -0.03 -0.04 -0.04 6.97 7.01 3d7iA1 GLN 63 HE22 0.08 -0.00 -0.04 -0.04 7.69 7.68 3d7iA1 LYS 65 HA -0.01 -0.08 0.34 -0.75 4.32 3.82 3d7iA1 SER 66 H -0.00 0.65 -0.39 -0.55 8.46 8.17 3d7iA1 SER 66 HA -0.00 0.00 0.50 -0.75 4.49 4.24 3d7iA1 SER 66 HB2 0.01 -0.13 0.05 -0.04 3.95 3.83 3d7iA1 SER 66 HB3 0.01 -0.01 0.10 -0.04 3.93 3.99 3d7iA1 ALA 67 H -0.03 0.64 0.22 -0.55 8.40 8.68 3d7iA1 ALA 67 HA -0.09 -0.06 0.31 -0.75 4.34 3.75 3d7iA1 ALA 67 HB3 -0.07 0.00 0.05 -0.04 1.41 1.36 3d7iA1 LYS 69 HA -0.00 -0.09 0.36 -0.75 4.32 3.83 3d7iA1 LYS 69 HB2 -0.00 0.03 0.16 -0.04 1.87 2.01 3d7iA1 LYS 69 HB3 0.00 -0.08 -0.04 -0.04 1.79 1.63 3d7iA1 GLU 70 H -0.00 0.94 -0.11 -0.55 8.60 8.88 3d7iA1 GLU 70 HA 0.01 0.02 0.51 -0.75 4.29 4.08 3d7iA1 GLU 70 HB2 0.02 0.08 0.09 -0.04 2.09 2.24 3d7iA1 GLU 70 HB3 0.08 -0.12 -0.02 -0.04 1.99 1.88 3d7iA1 GLU 70 HG2 0.02 -0.06 0.04 -0.04 2.34 2.31 3d7iA1 GLU 70 HG3 0.02 0.09 0.09 -0.04 2.34 2.49 3d7iA1 LEU 71 H -0.02 0.45 0.11 -0.55 8.37 8.36 3d7iA1 LEU 71 HA -0.00 0.16 0.73 -0.75 4.35 4.49 3d7iA1 LEU 71 HB2 -0.09 0.24 0.13 -0.04 1.64 1.88 3d7iA1 LEU 71 HB3 -0.07 -0.11 0.07 -0.04 1.64 1.48 3d7iA1 LEU 71 HG -0.02 0.04 -0.22 -0.04 1.64 1.40 3d7iA1 LEU 71 HD13 -0.58 -0.03 -0.06 -0.04 0.93 0.21 3d7iA1 LEU 71 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 3d7iA1 GLY 72 H -0.02 0.22 0.07 -0.55 8.43 8.16 3d7iA1 GLY 72 HA2 -0.01 0.07 0.25 -0.51 4.01 3.81 3d7iA1 GLY 72 HA3 -0.01 0.03 0.41 -0.51 4.01 3.93 3d7iA1 ILE 73 H -0.03 0.27 -0.23 -0.55 8.25 7.71 3d7iA1 ILE 73 HA -0.03 -0.02 0.53 -0.75 4.18 3.91 3d7iA1 ILE 73 HB -0.05 0.04 0.06 -0.04 1.89 1.90 3d7iA1 ILE 73 HG12 -0.05 -0.06 -0.01 -0.04 1.49 1.32 3d7iA1 ILE 73 HG13 -0.06 0.07 -0.12 -0.04 1.21 1.06 3d7iA1 ILE 73 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 3d7iA1 ILE 73 HD13 -0.11 -0.01 0.00 -0.04 0.88 0.71 3d7iA1 THR 74 H -0.02 0.00 0.17 -0.55 8.28 7.88 3d7iA1 THR 74 HA -0.01 0.30 0.58 -0.75 4.39 4.50 3d7iA1 THR 74 HB -0.01 -0.06 0.13 -0.04 4.32 4.34 3d7iA1 THR 74 HG23 -0.01 0.08 0.02 -0.04 1.22 1.26 3d7iA1 LYS 75 H -0.01 0.25 0.14 -0.55 8.42 8.25 3d7iA1 LYS 75 HA -0.01 0.14 0.46 -0.75 4.32 4.15 3d7iA1 LYS 75 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 3d7iA1 LYS 75 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.76 3d7iA1 LYS 75 HG2 -0.01 0.05 0.01 -0.04 1.46 1.47 3d7iA1 LYS 75 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.46 3d7iA1 LYS 75 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 3d7iA1 LYS 75 HD3 -0.02 0.02 -0.07 -0.04 1.68 1.57 3d7iA1 LYS 75 HE2 -0.02 0.02 0.05 -0.04 2.99 3.01 3d7iA1 LYS 75 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 3d7iA1 GLU 76 H -0.00 0.13 -0.13 -0.55 8.60 8.05 3d7iA1 GLU 76 HA 0.01 0.14 0.41 -0.75 4.29 4.09 3d7iA1 GLU 76 HB2 0.01 0.06 0.06 -0.04 2.09 2.17 3d7iA1 GLU 76 HB3 0.00 0.05 0.07 -0.04 1.99 2.07 3d7iA1 GLU 76 HG2 -0.00 -0.07 0.02 -0.04 2.34 2.25 3d7iA1 GLU 76 HG3 0.00 0.00 -0.22 -0.04 2.34 2.08 3d7iA1 GLU 77 H -0.01 0.08 -0.32 -0.55 8.60 7.81 3d7iA1 GLU 77 HA -0.00 0.00 0.40 -0.75 4.29 3.94 3d7iA1 GLU 77 HB2 -0.01 0.00 0.13 -0.04 2.09 2.17 3d7iA1 GLU 77 HB3 -0.01 0.00 0.02 -0.04 1.99 1.95 3d7iA1 GLU 77 HG2 -0.01 0.00 0.03 -0.04 2.34 2.32 3d7iA1 GLU 77 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.29 3d7iA1 ILE 78 H -0.01 0.50 -0.17 -0.55 8.25 8.02 3d7iA1 ILE 78 HA -0.01 0.03 0.42 -0.75 4.18 3.88 3d7iA1 ILE 78 HB -0.01 0.09 0.10 -0.04 1.89 2.03 3d7iA1 ILE 78 HG12 -0.02 -0.04 -0.05 -0.04 1.49 1.33 3d7iA1 ILE 78 HG13 -0.02 0.02 -0.07 -0.04 1.21 1.11 3d7iA1 ILE 78 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.79 3d7iA1 ILE 78 HD13 -0.02 0.02 -0.16 -0.04 0.88 0.68 3d7iA1 ALA 79 H 0.00 0.64 -0.13 -0.55 8.40 8.37 3d7iA1 ALA 79 HA 0.03 0.03 0.46 -0.75 4.34 4.11 3d7iA1 ALA 79 HB3 0.03 0.03 0.07 -0.04 1.41 1.49 3d7iA1 ASP 80 H 0.02 0.41 -0.28 -0.55 8.40 8.00 3d7iA1 ASP 80 HA 0.03 0.02 0.47 -0.75 4.63 4.40 3d7iA1 ASP 80 HB2 0.01 0.15 0.16 -0.04 2.71 2.99 3d7iA1 ASP 80 HB3 0.01 -0.04 0.01 -0.04 2.70 2.64 3d7iA1 VAL 81 H 0.02 0.38 -0.18 -0.55 8.24 7.91 3d7iA1 VAL 81 HA 0.02 0.01 0.60 -0.75 4.13 4.01 3d7iA1 VAL 81 HB 0.02 0.23 0.19 -0.04 2.12 2.52 3d7iA1 VAL 81 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 3d7iA1 VAL 81 HG23 0.00 0.03 0.07 -0.04 0.95 1.01 3d7iA1 LEU 82 H 0.06 0.52 -0.08 -0.55 8.37 8.32 3d7iA1 LEU 82 HA 0.11 -0.02 0.36 -0.75 4.35 4.06 3d7iA1 LEU 82 HB2 0.12 0.10 0.16 -0.04 1.64 1.97 3d7iA1 LEU 82 HB3 0.11 -0.01 0.08 -0.04 1.64 1.77 3d7iA1 LEU 82 HG 0.01 0.20 -0.02 -0.04 1.64 1.79 3d7iA1 LEU 82 HD13 -0.12 0.01 -0.02 -0.04 0.93 0.76 3d7iA1 LEU 82 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.78 3d7iA1 ARG 83 H 0.11 0.47 -0.27 -0.55 8.46 8.21 3d7iA1 ARG 83 HA -0.00 -0.00 0.45 -0.75 4.34 4.03 3d7iA1 ARG 83 HB2 0.03 0.22 0.15 -0.04 1.90 2.26 3d7iA1 ARG 83 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.73 3d7iA1 ARG 83 HG2 0.02 -0.05 0.03 -0.04 1.67 1.64 3d7iA1 ARG 83 HG3 0.08 0.21 0.06 -0.04 1.67 1.98 3d7iA1 ARG 83 HD2 0.02 0.01 0.05 -0.04 3.22 3.26 3d7iA1 ARG 83 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 3d7iA1 VAL 84 H 0.04 0.39 -0.23 -0.55 8.24 7.89 3d7iA1 VAL 84 HA 0.00 -0.01 0.44 -0.75 4.13 3.81 3d7iA1 VAL 84 HB 0.03 0.18 0.16 -0.04 2.12 2.44 3d7iA1 VAL 84 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.90 3d7iA1 VAL 84 HG23 0.01 0.03 0.08 -0.04 0.95 1.03 3d7iA1 VAL 85 H 0.07 0.36 -0.17 -0.55 8.24 7.95 3d7iA1 VAL 85 HA 0.05 0.02 0.36 -0.75 4.13 3.80 3d7iA1 VAL 85 HB 0.15 0.12 0.12 -0.04 2.12 2.46 3d7iA1 VAL 85 HG13 0.08 0.00 -0.30 -0.04 0.97 0.71 3d7iA1 VAL 85 HG23 0.05 0.06 -0.07 -0.04 0.95 0.95 3d7iA1 LEU 86 H 0.09 0.60 -0.15 -0.55 8.37 8.37 3d7iA1 LEU 86 HA 0.03 0.05 0.41 -0.75 4.35 4.08 3d7iA1 LEU 86 HB2 -0.55 -0.02 0.12 -0.04 1.64 1.15 3d7iA1 LEU 86 HB3 -0.23 0.23 0.22 -0.04 1.64 1.82 3d7iA1 LEU 86 HG -0.18 0.02 -0.22 -0.04 1.64 1.21 3d7iA1 LEU 86 HD13 -0.17 -0.05 0.04 -0.04 0.93 0.71 3d7iA1 LEU 86 HD23 -0.56 -0.00 -0.01 -0.04 0.89 0.28 3d7iA1 LEU 87 H -0.04 0.44 -0.11 -0.55 8.37 8.12 3d7iA1 LEU 87 HA -0.04 -0.00 0.36 -0.75 4.35 3.92 3d7iA1 LEU 87 HB2 -0.04 -0.01 0.13 -0.04 1.64 1.68 3d7iA1 LEU 87 HB3 -0.02 0.09 0.16 -0.04 1.64 1.83 3d7iA1 LEU 87 HG -0.02 0.02 -0.11 -0.04 1.64 1.49 3d7iA1 LEU 87 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 3d7iA1 LEU 87 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 3d7iA1 THR 88 H 0.00 0.53 -0.14 -0.55 8.28 8.12 3d7iA1 THR 88 HA 0.00 0.05 0.48 -0.75 4.39 4.17 3d7iA1 THR 88 HB 0.01 -0.07 0.07 -0.04 4.32 4.29 3d7iA1 THR 88 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 3d7iA1 SER 89 H 0.01 0.27 -0.18 -0.55 8.46 8.01 3d7iA1 SER 89 HA 0.01 0.15 1.02 -0.75 4.49 4.92 3d7iA1 SER 89 HB2 0.04 0.09 0.04 -0.04 3.95 4.08 3d7iA1 SER 89 HB3 0.03 -0.01 0.15 -0.04 3.93 4.06 3d7iA1 GLY 90 H 0.01 0.46 0.17 -0.55 8.43 8.53 3d7iA1 GLY 90 HA2 0.00 0.11 0.29 -0.51 4.01 3.90 3d7iA1 GLY 90 HA3 0.02 0.17 0.55 -0.51 4.01 4.25 3d7iA1 PRO 92 HA 0.04 -0.05 0.33 -0.51 4.44 4.25 3d7iA1 PRO 92 HB2 0.03 0.06 -0.04 -0.04 2.28 2.28 3d7iA1 PRO 92 HB3 0.02 -0.00 0.03 -0.04 2.02 2.03 3d7iA1 PRO 92 HG2 0.02 0.05 0.06 -0.04 2.03 2.12 3d7iA1 PRO 92 HG3 0.03 -0.00 0.11 -0.04 2.03 2.12 3d7iA1 PRO 92 HD2 0.03 0.07 0.11 -0.04 3.68 3.85 3d7iA1 PRO 92 HD3 0.03 0.01 0.24 -0.04 3.65 3.89 3d7iA1 ALA 93 H 0.06 0.29 -0.46 -0.55 8.40 7.75 3d7iA1 ALA 93 HA 0.03 0.07 0.44 -0.75 4.34 4.13 3d7iA1 ALA 93 HB3 0.05 0.10 -0.01 -0.04 1.41 1.51 3d7iA1 PHE 94 H 0.19 0.47 0.15 -0.55 8.34 8.60 3d7iA1 PHE 94 HA 0.00 0.06 0.34 -0.75 4.62 4.27 3d7iA1 PHE 94 HB2 0.00 0.03 0.04 -0.04 3.15 3.19 3d7iA1 PHE 94 HB3 0.00 -0.06 -0.04 -0.04 3.06 2.92 3d7iA1 PHE 94 HD2 0.00 0.05 -0.11 -0.04 7.28 7.18 3d7iA1 PHE 94 HE2 -0.00 -0.02 -0.17 -0.04 7.38 7.15 3d7iA1 PHE 94 HZ -0.00 -0.02 -0.09 -0.04 7.32 7.17 3d7iA1 THR 95 H 0.11 0.07 -0.33 -0.55 8.28 7.59 3d7iA1 THR 95 HA -0.24 0.10 0.31 -0.75 4.39 3.81 3d7iA1 THR 95 HB -0.01 0.03 0.02 -0.04 4.32 4.32 3d7iA1 THR 95 HG23 0.16 -0.01 -0.04 -0.04 1.22 1.29 3d7iA1 LYS 96 H -0.02 0.47 -0.16 -0.55 8.42 8.15 3d7iA1 LYS 96 HA -0.04 0.00 0.44 -0.75 4.32 3.97 3d7iA1 LYS 96 HB2 -0.01 0.00 0.12 -0.04 1.87 1.93 3d7iA1 LYS 96 HB3 -0.02 0.00 0.15 -0.04 1.79 1.89 3d7iA1 LYS 96 HG2 -0.02 -0.01 -0.27 -0.04 1.46 1.11 3d7iA1 LYS 96 HG3 -0.02 0.00 0.01 -0.04 1.46 1.41 3d7iA1 LYS 96 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 3d7iA1 LYS 96 HD3 -0.00 0.00 -0.06 -0.04 1.68 1.58 3d7iA1 LYS 96 HE2 -0.00 0.14 -0.06 -0.04 2.99 3.03 3d7iA1 LYS 96 HE3 -0.01 -0.10 -0.09 -0.04 2.99 2.75 3d7iA1 ALA 97 H -0.08 0.56 -0.23 -0.55 8.40 8.10 3d7iA1 ALA 97 HA -0.06 -0.01 0.22 -0.75 4.34 3.73 3d7iA1 ALA 97 HB3 -0.06 0.04 0.13 -0.04 1.41 1.48 3d7iA1 LYS 99 HA -0.06 -0.11 0.32 -0.75 4.32 3.72 3d7iA1 LYS 99 HB2 -0.05 0.04 0.14 -0.04 1.87 1.96 3d7iA1 LYS 99 HB3 -0.05 0.07 0.10 -0.04 1.79 1.88 3d7iA1 ILE 100 H -0.06 0.60 -0.66 -0.55 8.25 7.58 3d7iA1 ILE 100 HA -0.03 -0.01 0.41 -0.75 4.18 3.79 3d7iA1 ILE 100 HB -0.04 0.11 0.12 -0.04 1.89 2.05 3d7iA1 ILE 100 HG12 -0.02 -0.08 0.02 -0.04 1.49 1.37 3d7iA1 ILE 100 HG13 -0.03 0.13 0.03 -0.04 1.21 1.30 3d7iA1 ILE 100 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.71 3d7iA1 ILE 100 HD13 -0.02 -0.04 -0.07 -0.04 0.88 0.72 3d7iA1 LEU 101 H -0.06 0.66 0.27 -0.55 8.37 8.70 3d7iA1 LEU 101 HA -0.03 0.05 0.35 -0.75 4.35 3.97 3d7iA1 LEU 101 HB2 -0.05 0.07 0.07 -0.04 1.64 1.69 3d7iA1 LEU 101 HB3 -0.07 0.00 -0.01 -0.04 1.64 1.52 3d7iA1 LEU 101 HG -0.03 -0.01 -0.28 -0.04 1.64 1.28 3d7iA1 LEU 101 HD13 -0.02 -0.03 0.02 -0.04 0.93 0.86 3d7iA1 LEU 101 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 3d7iA1 GLU 102 H -0.05 0.18 -0.25 -0.55 8.60 7.93 3d7iA1 GLU 102 HA -0.02 -0.02 0.32 -0.75 4.29 3.81 3d7iA1 GLU 102 HB2 -0.04 0.15 0.10 -0.04 2.09 2.27 3d7iA1 GLU 102 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.88 3d7iA1 GLU 102 HG2 -0.03 -0.05 -0.00 -0.04 2.34 2.22 3d7iA1 GLU 102 HG3 -0.05 -0.03 -0.02 -0.04 2.34 2.19 3d7iA1 LYS 103 H -0.03 0.49 -0.24 -0.55 8.42 8.09 3d7iA1 LYS 103 HA -0.01 0.03 0.49 -0.75 4.32 4.07 3d7iA1 LYS 103 HB2 -0.02 0.10 0.07 -0.04 1.87 1.98 3d7iA1 LYS 103 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.74 3d7iA1 LEU 104 H -0.02 0.30 -0.44 -0.55 8.37 7.66 3d7iA1 LEU 104 HA -0.01 0.00 0.14 -0.75 4.35 3.73 3d7iA1 LEU 104 HB2 -0.02 0.14 0.16 -0.04 1.64 1.87 3d7iA1 LEU 104 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.65 3d7iA1 LEU 104 HG -0.01 -0.04 0.08 -0.04 1.64 1.62 3d7iA1 LEU 104 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 3d7iA1 LEU 104 HD23 -0.01 0.02 0.03 -0.04 0.89 0.88