============================================================================= 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. PHE 20 1.000 -6.409 0.026 6.935 -99.200 -91.000 PHE 23 1.000 -3.859 1.218 -1.576 -99.200 -91.000 PHE 44 1.000 -3.897 -0.463 3.538 -99.200 -91.000 PHE 47 1.000 -2.618 -3.805 -3.892 -99.200 -91.000 TYR 54 0.840 -0.529 -0.323 9.161 -99.200 -91.000 HIS 62 0.900 10.283 -6.568 -2.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hf5A16 ALA 46 HA 0.01 -0.09 0.23 -0.75 4.34 3.74 2hf5A16 ALA 46 HB3 0.01 -0.00 0.01 -0.04 1.41 1.39 2hf5A16 GLU 47 H 0.02 0.15 0.16 -0.55 8.60 8.38 2hf5A16 GLU 47 HA 0.05 0.27 1.01 -0.75 4.29 4.87 2hf5A16 GLU 47 HB2 0.02 -0.09 0.12 -0.04 2.09 2.10 2hf5A16 GLU 47 HB3 0.02 0.16 -0.05 -0.04 1.99 2.08 2hf5A16 GLU 47 HG2 0.01 0.05 0.11 -0.04 2.34 2.47 2hf5A16 GLU 47 HG3 0.01 -0.21 -0.02 -0.04 2.34 2.08 2hf5A16 LEU 48 H 0.06 0.26 0.16 -0.55 8.37 8.30 2hf5A16 LEU 48 HA 0.03 0.17 0.40 -0.75 4.35 4.20 2hf5A16 LEU 48 HB2 0.10 0.07 0.16 -0.04 1.64 1.93 2hf5A16 LEU 48 HB3 0.06 -0.15 0.06 -0.04 1.64 1.57 2hf5A16 LEU 48 HG 0.17 0.07 0.03 -0.04 1.64 1.88 2hf5A16 LEU 48 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.83 2hf5A16 LEU 48 HD23 0.07 0.04 -0.13 -0.04 0.89 0.83 2hf5A16 GLN 49 H 0.02 0.16 -0.49 -0.55 8.47 7.61 2hf5A16 GLN 49 HA 0.01 0.04 0.36 -0.75 4.36 4.02 2hf5A16 GLN 49 HB2 0.01 0.05 0.03 -0.04 2.15 2.19 2hf5A16 GLN 49 HB3 0.00 0.08 0.02 -0.04 2.02 2.08 2hf5A16 GLN 49 HG2 0.00 -0.02 0.04 -0.04 2.40 2.38 2hf5A16 GLN 49 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 2hf5A16 GLN 49 HE21 0.00 -0.02 0.00 -0.04 6.97 6.92 2hf5A16 GLN 49 HE22 0.00 0.05 -0.00 -0.04 7.69 7.70 2hf5A16 ASP 50 H 0.01 0.22 -0.26 -0.55 8.40 7.82 2hf5A16 ASP 50 HA 0.00 0.13 0.48 -0.75 4.63 4.49 2hf5A16 ASP 50 HB2 0.00 -0.04 0.12 -0.04 2.71 2.75 2hf5A16 ASP 50 HB3 0.00 0.08 -0.00 -0.04 2.70 2.74 2hf5A16 MET 51 H 0.01 0.14 -0.10 -0.55 8.47 7.97 2hf5A16 MET 51 HA 0.00 0.12 0.38 -0.75 4.52 4.27 2hf5A16 MET 51 HB2 0.00 0.03 0.10 -0.04 2.15 2.24 2hf5A16 MET 51 HB3 0.02 0.03 0.07 -0.04 2.03 2.10 2hf5A16 MET 51 HG2 0.01 0.03 -0.03 -0.04 2.63 2.60 2hf5A16 MET 51 HG3 0.00 -0.07 -0.05 -0.04 2.56 2.40 2hf5A16 MET 51 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.04 2hf5A16 ILE 52 H 0.01 0.44 -0.37 -0.55 8.25 7.78 2hf5A16 ILE 52 HA 0.01 -0.11 0.46 -0.75 4.18 3.78 2hf5A16 ILE 52 HB 0.01 0.14 0.22 -0.04 1.89 2.22 2hf5A16 ILE 52 HG12 0.01 -0.25 0.11 -0.04 1.49 1.31 2hf5A16 ILE 52 HG13 0.02 0.27 -0.10 -0.04 1.21 1.36 2hf5A16 ILE 52 HG23 -0.00 0.03 -0.02 -0.04 0.93 0.90 2hf5A16 ILE 52 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 2hf5A16 ASN 53 H 0.00 0.53 -0.18 -0.55 8.53 8.34 2hf5A16 ASN 53 HA -0.00 -0.02 0.44 -0.75 4.76 4.43 2hf5A16 ASN 53 HB2 0.00 0.12 0.20 -0.04 2.88 3.16 2hf5A16 ASN 53 HB3 -0.00 -0.00 0.07 -0.04 2.79 2.82 2hf5A16 ASN 53 HD21 -0.00 -0.03 0.00 -0.04 7.03 6.96 2hf5A16 ASN 53 HD22 -0.00 0.02 0.02 -0.04 7.74 7.74 2hf5A16 GLU 54 H 0.00 0.21 -0.41 -0.55 8.60 7.85 2hf5A16 GLU 54 HA -0.00 0.13 0.68 -0.75 4.29 4.34 2hf5A16 GLU 54 HB2 -0.00 0.06 0.13 -0.04 2.09 2.24 2hf5A16 GLU 54 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 2hf5A16 GLU 54 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.29 2hf5A16 GLU 54 HG3 -0.00 0.16 -0.02 -0.04 2.34 2.43 2hf5A16 VAL 55 H -0.00 0.22 -0.20 -0.55 8.24 7.72 2hf5A16 VAL 55 HA -0.01 0.13 0.38 -0.75 4.13 3.88 2hf5A16 VAL 55 HB 0.00 -0.06 0.11 -0.04 2.12 2.13 2hf5A16 VAL 55 HG13 0.01 -0.03 -0.15 -0.04 0.97 0.75 2hf5A16 VAL 55 HG23 -0.00 0.07 -0.00 -0.04 0.95 0.97 2hf5A16 ASP 56 H 0.00 0.43 -0.05 -0.55 8.40 8.23 2hf5A16 ASP 56 HA 0.01 -0.02 0.45 -0.75 4.63 4.31 2hf5A16 ASP 56 HB2 0.00 -0.42 0.17 -0.04 2.71 2.43 2hf5A16 ASP 56 HB3 0.00 0.05 0.10 -0.04 2.70 2.81 2hf5A16 ALA 57 H 0.02 0.02 0.28 -0.55 8.40 8.17 2hf5A16 ALA 57 HA 0.01 0.33 0.78 -0.75 4.34 4.71 2hf5A16 ALA 57 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 2hf5A16 ASP 58 H 0.01 -0.18 0.17 -0.55 8.40 7.85 2hf5A16 ASP 58 HA 0.01 0.33 0.86 -0.75 4.63 5.08 2hf5A16 ASP 58 HB2 0.01 0.09 0.12 -0.04 2.71 2.89 2hf5A16 ASP 58 HB3 0.02 0.03 -0.03 -0.04 2.70 2.67 2hf5A16 GLY 59 H 0.01 -0.06 -0.13 -0.55 8.43 7.69 2hf5A16 GLY 59 HA2 -0.00 0.05 0.28 -0.51 4.01 3.83 2hf5A16 GLY 59 HA3 -0.00 0.26 0.61 -0.51 4.01 4.37 2hf5A16 ASN 60 H 0.00 -0.03 -0.04 -0.55 8.53 7.91 2hf5A16 ASN 60 HA -0.02 0.26 0.71 -0.75 4.76 4.96 2hf5A16 ASN 60 HB2 -0.04 0.05 0.11 -0.04 2.88 2.96 2hf5A16 ASN 60 HB3 -0.01 0.06 0.05 -0.04 2.79 2.85 2hf5A16 ASN 60 HD21 -0.03 0.02 -0.09 -0.04 7.03 6.89 2hf5A16 ASN 60 HD22 0.03 0.01 -0.11 -0.04 7.74 7.63 2hf5A16 GLY 61 H -0.01 -0.04 -0.24 -0.55 8.43 7.60 2hf5A16 GLY 61 HA2 -0.01 0.04 0.24 -0.51 4.01 3.77 2hf5A16 GLY 61 HA3 -0.02 0.17 0.31 -0.51 4.01 3.96 2hf5A16 THR 62 H -0.02 0.07 -0.54 -0.55 8.28 7.24 2hf5A16 THR 62 HA -0.01 0.02 0.67 -0.75 4.39 4.32 2hf5A16 THR 62 HB -0.07 0.06 -0.22 -0.04 4.32 4.05 2hf5A16 THR 62 HG23 -0.17 0.02 -0.29 -0.04 1.22 0.74 2hf5A16 ILE 63 H 0.03 0.39 0.10 -0.55 8.25 8.22 2hf5A16 ILE 63 HA 0.09 0.07 0.93 -0.75 4.18 4.51 2hf5A16 ILE 63 HB 0.02 0.29 0.23 -0.04 1.89 2.39 2hf5A16 ILE 63 HG12 0.12 -0.19 -0.13 -0.04 1.49 1.24 2hf5A16 ILE 63 HG13 0.05 0.09 -0.05 -0.04 1.21 1.25 2hf5A16 ILE 63 HG23 0.05 -0.03 -0.09 -0.04 0.93 0.82 2hf5A16 ILE 63 HD13 0.10 0.01 -0.05 -0.04 0.88 0.90 2hf5A16 ASP 64 H 0.18 0.06 0.20 -0.55 8.40 8.30 2hf5A16 ASP 64 HA 0.38 0.31 0.89 -0.75 4.63 5.45 2hf5A16 ASP 64 HB2 0.18 0.07 0.01 -0.04 2.71 2.92 2hf5A16 ASP 64 HB3 0.18 -0.10 0.06 -0.04 2.70 2.79 2hf5A16 PHE 65 H 0.03 0.23 0.15 -0.55 8.34 8.19 2hf5A16 PHE 65 HA -0.01 0.09 0.30 -0.75 4.62 4.24 2hf5A16 PHE 65 HB2 -0.11 0.03 0.16 -0.04 3.15 3.19 2hf5A16 PHE 65 HB3 -0.13 0.01 0.02 -0.04 3.06 2.92 2hf5A16 PHE 65 HD2 -0.39 -0.04 0.02 -0.04 7.28 6.83 2hf5A16 PHE 65 HE2 -0.49 -0.01 0.00 -0.04 7.38 6.84 2hf5A16 PHE 65 HZ -0.45 0.05 0.05 -0.04 7.32 6.93 2hf5A16 PRO 66 HA 0.14 0.11 0.41 -0.51 4.44 4.59 2hf5A16 PRO 66 HB2 0.10 0.03 -0.01 -0.04 2.28 2.36 2hf5A16 PRO 66 HB3 0.08 0.10 0.07 -0.04 2.02 2.22 2hf5A16 PRO 66 HG2 0.10 0.08 0.05 -0.04 2.03 2.22 2hf5A16 PRO 66 HG3 0.10 0.08 0.06 -0.04 2.03 2.22 2hf5A16 PRO 66 HD2 0.20 0.00 -0.01 -0.04 3.68 3.83 2hf5A16 PRO 66 HD3 0.25 0.12 0.16 -0.04 3.65 4.13 2hf5A16 GLU 67 H 0.18 0.07 -0.37 -0.55 8.60 7.93 2hf5A16 GLU 67 HA 0.08 0.12 0.36 -0.75 4.29 4.09 2hf5A16 GLU 67 HB2 0.15 -0.36 0.27 -0.04 2.09 2.11 2hf5A16 GLU 67 HB3 0.08 0.13 0.13 -0.04 1.99 2.28 2hf5A16 GLU 67 HG2 0.07 0.10 0.05 -0.04 2.34 2.52 2hf5A16 GLU 67 HG3 0.10 -0.04 0.06 -0.04 2.34 2.43 2hf5A16 PHE 68 H 0.34 0.68 -0.02 -0.55 8.34 8.78 2hf5A16 PHE 68 HA -0.04 0.05 0.44 -0.75 4.62 4.31 2hf5A16 PHE 68 HB2 -0.04 -0.02 0.02 -0.04 3.15 3.07 2hf5A16 PHE 68 HB3 0.27 0.10 0.10 -0.04 3.06 3.49 2hf5A16 PHE 68 HD2 -0.07 -0.00 -0.06 -0.04 7.28 7.10 2hf5A16 PHE 68 HE2 -0.31 0.01 -0.06 -0.04 7.38 6.99 2hf5A16 PHE 68 HZ -0.69 0.03 -0.05 -0.04 7.32 6.57 2hf5A16 LEU 69 H 0.25 0.40 -0.21 -0.55 8.37 8.27 2hf5A16 LEU 69 HA -0.08 0.02 0.32 -0.75 4.35 3.86 2hf5A16 LEU 69 HB2 0.14 0.10 0.16 -0.04 1.64 1.99 2hf5A16 LEU 69 HB3 0.06 0.01 -0.02 -0.04 1.64 1.65 2hf5A16 LEU 69 HG 0.14 -0.05 -0.01 -0.04 1.64 1.68 2hf5A16 LEU 69 HD13 0.09 -0.00 0.00 -0.04 0.93 0.98 2hf5A16 LEU 69 HD23 0.42 0.04 -0.00 -0.04 0.89 1.31 2hf5A16 THR 70 H 0.02 0.33 -0.31 -0.55 8.28 7.77 2hf5A16 THR 70 HA -0.02 0.08 0.42 -0.75 4.39 4.12 2hf5A16 THR 70 HB 0.01 0.02 0.12 -0.04 4.32 4.43 2hf5A16 THR 70 HG23 -0.00 -0.00 -0.07 -0.04 1.22 1.10 2hf5A16 MET 71 H -0.05 0.59 0.03 -0.55 8.47 8.49 2hf5A16 MET 71 HA -0.06 0.05 0.45 -0.75 4.52 4.21 2hf5A16 MET 71 HB2 -0.12 0.03 0.17 -0.04 2.15 2.20 2hf5A16 MET 71 HB3 -0.10 -0.03 0.02 -0.04 2.03 1.89 2hf5A16 MET 71 HG2 -0.01 0.02 0.12 -0.04 2.63 2.71 2hf5A16 MET 71 HG3 -0.02 -0.00 0.04 -0.04 2.56 2.54 2hf5A16 MET 71 HE3 -0.00 0.03 -0.03 -0.04 2.10 2.06 2hf5A16 MET 72 H -0.30 0.59 -0.15 -0.55 8.47 8.06 2hf5A16 MET 72 HA -0.25 0.03 0.63 -0.75 4.52 4.18 2hf5A16 MET 72 HB2 -0.78 0.00 0.12 -0.04 2.15 1.45 2hf5A16 MET 72 HB3 -0.32 -0.03 0.19 -0.04 2.03 1.82 2hf5A16 MET 72 HG2 -0.24 -0.11 0.01 -0.04 2.63 2.25 2hf5A16 MET 72 HG3 -0.15 0.24 -0.06 -0.04 2.56 2.55 2hf5A16 MET 72 HE3 -0.05 -0.01 -0.07 -0.04 2.10 1.92 2hf5A16 ALA 73 H -0.13 0.41 0.01 -0.55 8.40 8.15 2hf5A16 ALA 73 HA -0.05 -0.00 -0.11 -0.75 4.34 3.42 2hf5A16 ALA 73 HB3 -0.03 -0.02 0.07 -0.04 1.41 1.38 2hf5A16 ARG 74 H -0.08 0.11 -1.17 -0.55 8.46 6.78 2hf5A16 ARG 74 HA -0.03 -0.04 0.34 -0.75 4.34 3.86 2hf5A16 ARG 74 HB2 -0.06 0.33 0.14 -0.04 1.90 2.27 2hf5A16 ARG 74 HB3 -0.04 -0.10 -0.01 -0.04 1.80 1.61 2hf5A16 ARG 74 HG2 -0.05 0.07 0.14 -0.04 1.67 1.79 2hf5A16 ARG 74 HG3 -0.04 -0.08 0.06 -0.04 1.67 1.57 2hf5A16 ARG 74 HD2 -0.03 0.04 -0.02 -0.04 3.22 3.18 2hf5A16 ARG 74 HD3 -0.02 -0.10 -0.06 -0.04 3.22 3.00 2hf5A16 LYS 75 H -0.05 0.34 -0.18 -0.55 8.42 7.97 2hf5A16 LYS 75 HA -0.03 0.18 0.92 -0.75 4.32 4.63 2hf5A16 LYS 75 HB2 -0.04 -0.01 0.13 -0.04 1.87 1.92 2hf5A16 LYS 75 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.69 2hf5A16 LYS 75 HG2 -0.02 0.03 -0.07 -0.04 1.46 1.36 2hf5A16 LYS 75 HG3 -0.04 -0.01 -0.18 -0.04 1.46 1.20 2hf5A16 LYS 75 HD2 -0.03 0.00 0.01 -0.04 1.69 1.62 2hf5A16 LYS 75 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2hf5A16 LYS 75 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.90 2hf5A16 LYS 75 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 2hf5A16 MET 76 H -0.05 0.41 0.14 -0.55 8.47 8.43 2hf5A16 MET 76 HA -0.02 0.16 0.85 -0.75 4.52 4.75 2hf5A16 MET 76 HB2 -0.04 -0.01 0.06 -0.04 2.15 2.12 2hf5A16 MET 76 HB3 -0.02 -0.00 -0.11 -0.04 2.03 1.85 2hf5A16 MET 76 HG2 -0.02 -0.05 -0.19 -0.04 2.63 2.32 2hf5A16 MET 76 HG3 -0.02 -0.02 -0.06 -0.04 2.56 2.42 2hf5A16 MET 76 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 2hf5A16 LYS 77 H -0.02 0.19 0.10 -0.55 8.42 8.14 2hf5A16 LYS 77 HA -0.04 0.10 0.95 -0.75 4.32 4.58 2hf5A16 LYS 77 HB2 -0.02 0.06 0.05 -0.04 1.87 1.92 2hf5A16 LYS 77 HB3 -0.01 -0.02 0.13 -0.04 1.79 1.85 2hf5A16 LYS 77 HG2 0.00 -0.05 -0.02 -0.04 1.46 1.36 2hf5A16 LYS 77 HG3 0.00 0.20 -0.19 -0.04 1.46 1.44 2hf5A16 LYS 77 HD2 -0.03 -0.06 0.13 -0.04 1.69 1.69 2hf5A16 LYS 77 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 2hf5A16 LYS 77 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 2hf5A16 LYS 77 HE3 0.02 -0.04 -0.06 -0.04 2.99 2.87 2hf5A16 ASP 78 H -0.02 0.12 0.02 -0.55 8.40 7.96 2hf5A16 ASP 78 HA 0.02 0.17 0.56 -0.75 4.63 4.62 2hf5A16 ASP 78 HB2 0.05 -0.14 0.16 -0.04 2.71 2.73 2hf5A16 ASP 78 HB3 0.00 0.06 -0.03 -0.04 2.70 2.69 2hf5A16 THR 79 H 0.06 0.11 0.09 -0.55 8.28 7.99 2hf5A16 THR 79 HA 0.05 0.08 0.48 -0.75 4.39 4.24 2hf5A16 THR 79 HB 0.09 0.01 0.11 -0.04 4.32 4.49 2hf5A16 THR 79 HG23 0.06 -0.04 -0.11 -0.04 1.22 1.09 2hf5A16 ASP 80 H 0.05 0.20 0.05 -0.55 8.40 8.15 2hf5A16 ASP 80 HA 0.10 0.18 0.73 -0.75 4.63 4.89 2hf5A16 ASP 80 HB2 0.05 -0.05 0.09 -0.04 2.71 2.76 2hf5A16 ASP 80 HB3 0.06 0.09 -0.05 -0.04 2.70 2.76 2hf5A16 SER 81 H 0.07 0.21 -0.15 -0.55 8.46 8.05 2hf5A16 SER 81 HA 0.03 0.24 0.77 -0.75 4.49 4.77 2hf5A16 SER 81 HB2 0.04 -0.09 0.15 -0.04 3.95 4.01 2hf5A16 SER 81 HB3 0.02 0.03 0.10 -0.04 3.93 4.03 2hf5A16 GLU 82 H 0.01 0.28 0.06 -0.55 8.60 8.40 2hf5A16 GLU 82 HA 0.03 0.09 0.17 -0.75 4.29 3.83 2hf5A16 GLU 82 HB2 -0.03 0.08 0.11 -0.04 2.09 2.20 2hf5A16 GLU 82 HB3 -0.06 -0.00 0.11 -0.04 1.99 2.00 2hf5A16 GLU 82 HG2 -0.21 0.00 -0.15 -0.04 2.34 1.95 2hf5A16 GLU 82 HG3 -0.15 -0.00 0.03 -0.04 2.34 2.17 2hf5A16 GLU 83 H -0.01 0.10 -0.20 -0.55 8.60 7.94 2hf5A16 GLU 83 HA -0.03 0.12 0.41 -0.75 4.29 4.03 2hf5A16 GLU 83 HB2 -0.01 0.08 0.02 -0.04 2.09 2.14 2hf5A16 GLU 83 HB3 -0.03 0.04 0.08 -0.04 1.99 2.04 2hf5A16 GLU 83 HG2 0.00 -0.11 0.01 -0.04 2.34 2.20 2hf5A16 GLU 83 HG3 0.01 0.03 -0.07 -0.04 2.34 2.27 2hf5A16 GLU 84 H 0.04 0.12 -0.19 -0.55 8.60 8.02 2hf5A16 GLU 84 HA 0.06 0.10 0.50 -0.75 4.29 4.19 2hf5A16 GLU 84 HB2 0.08 0.05 0.13 -0.04 2.09 2.30 2hf5A16 GLU 84 HB3 0.08 0.04 -0.00 -0.04 1.99 2.07 2hf5A16 GLU 84 HG2 0.04 0.05 0.02 -0.04 2.34 2.41 2hf5A16 GLU 84 HG3 0.04 -0.08 0.04 -0.04 2.34 2.30 2hf5A16 ILE 85 H 0.11 0.56 -0.21 -0.55 8.25 8.16 2hf5A16 ILE 85 HA 0.26 0.06 0.35 -0.75 4.18 4.10 2hf5A16 ILE 85 HB 0.18 0.19 0.10 -0.04 1.89 2.32 2hf5A16 ILE 85 HG12 0.14 0.14 -0.24 -0.04 1.49 1.50 2hf5A16 ILE 85 HG13 0.20 -0.02 -0.13 -0.04 1.21 1.21 2hf5A16 ILE 85 HG23 0.45 -0.00 -0.08 -0.04 0.93 1.26 2hf5A16 ILE 85 HD13 0.27 0.05 -0.03 -0.04 0.88 1.13 2hf5A16 ARG 86 H 0.11 0.44 -0.22 -0.55 8.46 8.24 2hf5A16 ARG 86 HA 0.35 0.03 0.39 -0.75 4.34 4.35 2hf5A16 ARG 86 HB2 0.03 0.17 0.17 -0.04 1.90 2.23 2hf5A16 ARG 86 HB3 0.06 -0.00 0.04 -0.04 1.80 1.86 2hf5A16 ARG 86 HG2 -0.33 -0.05 0.04 -0.04 1.67 1.28 2hf5A16 ARG 86 HG3 -0.10 0.31 0.11 -0.04 1.67 1.94 2hf5A16 ARG 86 HD2 -0.09 0.01 0.03 -0.04 3.22 3.13 2hf5A16 ARG 86 HD3 -0.19 0.02 0.00 -0.04 3.22 3.01 2hf5A16 GLU 87 H 0.09 0.39 -0.24 -0.55 8.60 8.30 2hf5A16 GLU 87 HA 0.05 0.08 0.45 -0.75 4.29 4.11 2hf5A16 GLU 87 HB2 0.04 0.02 0.12 -0.04 2.09 2.23 2hf5A16 GLU 87 HB3 0.05 0.07 0.11 -0.04 1.99 2.18 2hf5A16 GLU 87 HG2 0.01 0.00 -0.02 -0.04 2.34 2.29 2hf5A16 GLU 87 HG3 0.01 -0.00 0.08 -0.04 2.34 2.39 2hf5A16 ALA 88 H 0.15 0.47 -0.28 -0.55 8.40 8.20 2hf5A16 ALA 88 HA 0.03 0.06 0.54 -0.75 4.34 4.22 2hf5A16 ALA 88 HB3 0.29 0.04 0.08 -0.04 1.41 1.78 2hf5A16 PHE 89 H 0.33 0.62 -0.20 -0.55 8.34 8.54 2hf5A16 PHE 89 HA -0.18 -0.01 0.23 -0.75 4.62 3.91 2hf5A16 PHE 89 HB2 -0.14 0.21 0.08 -0.04 3.15 3.26 2hf5A16 PHE 89 HB3 -0.28 -0.17 -0.47 -0.04 3.06 2.11 2hf5A16 PHE 89 HD2 -0.40 0.22 -0.18 -0.04 7.28 6.89 2hf5A16 PHE 89 HE2 -0.26 0.03 -0.14 -0.04 7.38 6.97 2hf5A16 PHE 89 HZ -0.15 0.08 -0.57 -0.04 7.32 6.64 2hf5A16 ARG 90 H 0.10 0.29 -0.57 -0.55 8.46 7.72 2hf5A16 ARG 90 HA 0.03 -0.11 0.56 -0.75 4.34 4.07 2hf5A16 ARG 90 HB2 0.04 -0.01 0.10 -0.04 1.90 1.99 2hf5A16 ARG 90 HB3 0.02 0.24 0.16 -0.04 1.80 2.18 2hf5A16 ARG 90 HG2 -0.00 0.03 -0.08 -0.04 1.67 1.57 2hf5A16 ARG 90 HG3 0.01 0.03 0.11 -0.04 1.67 1.79 2hf5A16 ARG 90 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 2hf5A16 ARG 90 HD3 0.00 0.00 0.00 -0.04 3.22 3.19 2hf5A16 VAL 91 H -0.03 0.25 -0.24 -0.55 8.24 7.67 2hf5A16 VAL 91 HA -0.10 0.12 0.53 -0.75 4.13 3.93 2hf5A16 VAL 91 HB -0.33 -0.01 0.20 -0.04 2.12 1.94 2hf5A16 VAL 91 HG13 -0.33 -0.01 -0.07 -0.04 0.97 0.52 2hf5A16 VAL 91 HG23 -0.09 0.07 0.04 -0.04 0.95 0.93 2hf5A16 PHE 92 H -0.06 0.77 0.01 -0.55 8.34 8.51 2hf5A16 PHE 92 HA -0.06 0.14 0.38 -0.75 4.62 4.33 2hf5A16 PHE 92 HB2 -0.35 0.04 -0.00 -0.04 3.15 2.80 2hf5A16 PHE 92 HB3 -0.18 -0.12 0.11 -0.04 3.06 2.83 2hf5A16 PHE 92 HD2 -0.14 0.05 -0.07 -0.04 7.28 7.07 2hf5A16 PHE 92 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.34 2hf5A16 PHE 92 HZ 0.08 -0.02 -0.03 -0.04 7.32 7.31 2hf5A16 ASP 93 H -0.02 0.38 -1.31 -0.55 8.40 6.91 2hf5A16 ASP 93 HA 0.02 0.00 0.87 -0.75 4.63 4.77 2hf5A16 ASP 93 HB2 0.00 0.31 -0.05 -0.04 2.71 2.93 2hf5A16 ASP 93 HB3 0.01 0.08 0.10 -0.04 2.70 2.85 2hf5A16 LYS 94 H 0.01 0.03 0.20 -0.55 8.42 8.10 2hf5A16 LYS 94 HA 0.01 0.25 0.46 -0.75 4.32 4.28 2hf5A16 LYS 94 HB2 -0.01 0.08 0.08 -0.04 1.87 1.98 2hf5A16 LYS 94 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 2hf5A16 LYS 94 HG2 -0.04 -0.15 0.06 -0.04 1.46 1.29 2hf5A16 LYS 94 HG3 -0.03 0.07 -0.30 -0.04 1.46 1.16 2hf5A16 LYS 94 HD2 -0.09 -0.02 -0.04 -0.04 1.69 1.50 2hf5A16 LYS 94 HD3 -0.09 0.08 -0.03 -0.04 1.68 1.61 2hf5A16 LYS 94 HE2 -0.41 0.04 -0.02 -0.04 2.99 2.56 2hf5A16 LYS 94 HE3 -0.23 0.08 -0.05 -0.04 2.99 2.75 2hf5A16 ASP 95 H 0.00 -0.11 -0.04 -0.55 8.40 7.71 2hf5A16 ASP 95 HA 0.00 0.29 0.82 -0.75 4.63 4.99 2hf5A16 ASP 95 HB2 0.01 0.06 0.09 -0.04 2.71 2.83 2hf5A16 ASP 95 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.68 2hf5A16 GLY 96 H 0.01 0.11 -0.38 -0.55 8.43 7.63 2hf5A16 GLY 96 HA2 0.02 0.12 0.39 -0.51 4.01 4.04 2hf5A16 GLY 96 HA3 0.01 0.15 0.46 -0.51 4.01 4.13 2hf5A16 ASN 97 H 0.05 0.01 -0.21 -0.55 8.53 7.83 2hf5A16 ASN 97 HA 0.06 0.22 0.46 -0.75 4.76 4.74 2hf5A16 ASN 97 HB2 0.11 0.03 0.13 -0.04 2.88 3.12 2hf5A16 ASN 97 HB3 0.06 0.02 0.01 -0.04 2.79 2.85 2hf5A16 ASN 97 HD21 0.07 -0.03 -0.01 -0.04 7.03 7.01 2hf5A16 ASN 97 HD22 0.05 -0.05 0.00 -0.04 7.74 7.70 2hf5A16 GLY 98 H 0.04 0.09 -0.98 -0.55 8.43 7.04 2hf5A16 GLY 98 HA2 -0.01 0.04 0.07 -0.51 4.01 3.60 2hf5A16 GLY 98 HA3 -0.11 0.11 0.39 -0.51 4.01 3.89 2hf5A16 TYR 99 H 0.11 0.14 -0.22 -0.55 8.29 7.77 2hf5A16 TYR 99 HA 0.37 0.12 0.68 -0.75 4.56 4.97 2hf5A16 TYR 99 HB2 0.02 -0.06 -0.18 -0.04 3.06 2.81 2hf5A16 TYR 99 HB3 0.02 -0.01 -0.11 -0.04 2.98 2.84 2hf5A16 TYR 99 HD2 0.04 0.14 -0.05 -0.04 7.15 7.24 2hf5A16 TYR 99 HE2 0.03 -0.07 0.01 -0.04 6.85 6.78 2hf5A16 ILE 100 H -0.10 0.32 0.05 -0.55 8.25 7.97 2hf5A16 ILE 100 HA -0.15 0.25 0.92 -0.75 4.18 4.44 2hf5A16 ILE 100 HB -0.74 -0.07 0.12 -0.04 1.89 1.16 2hf5A16 ILE 100 HG12 -0.43 0.15 -0.21 -0.04 1.49 0.96 2hf5A16 ILE 100 HG13 -1.44 -0.12 -0.26 -0.04 1.21 -0.66 2hf5A16 ILE 100 HG23 -0.25 0.05 -0.09 -0.04 0.93 0.60 2hf5A16 ILE 100 HD13 -1.70 0.00 -0.21 -0.04 0.88 -1.07 2hf5A16 SER 101 H -0.01 0.22 0.15 -0.55 8.46 8.26 2hf5A16 SER 101 HA -0.00 0.12 0.99 -0.75 4.49 4.85 2hf5A16 SER 101 HB2 0.00 0.09 0.08 -0.04 3.95 4.09 2hf5A16 SER 101 HB3 0.00 -0.12 0.11 -0.04 3.93 3.88 2hf5A16 ALA 102 H 0.01 0.24 0.13 -0.55 8.40 8.23 2hf5A16 ALA 102 HA 0.01 0.16 0.30 -0.75 4.34 4.07 2hf5A16 ALA 102 HB3 0.01 0.04 -0.11 -0.04 1.41 1.31 2hf5A16 ALA 103 H 0.04 0.12 -0.06 -0.55 8.40 7.95 2hf5A16 ALA 103 HA 0.18 0.08 0.43 -0.75 4.34 4.28 2hf5A16 ALA 103 HB3 0.01 0.01 0.06 -0.04 1.41 1.46 2hf5A16 GLU 104 H 0.03 -0.00 -0.32 -0.55 8.60 7.76 2hf5A16 GLU 104 HA 0.04 -0.02 0.44 -0.75 4.29 4.00 2hf5A16 GLU 104 HB2 0.01 0.23 0.33 -0.04 2.09 2.62 2hf5A16 GLU 104 HB3 0.02 -0.12 0.38 -0.04 1.99 2.23 2hf5A16 GLU 104 HG2 0.01 -0.12 0.13 -0.04 2.34 2.32 2hf5A16 GLU 104 HG3 0.01 0.02 0.18 -0.04 2.34 2.51 2hf5A16 LEU 105 H 0.05 0.56 -0.10 -0.55 8.37 8.33 2hf5A16 LEU 105 HA 0.13 0.17 0.27 -0.75 4.35 4.17 2hf5A16 LEU 105 HB2 0.01 0.08 0.04 -0.04 1.64 1.73 2hf5A16 LEU 105 HB3 0.03 0.00 0.10 -0.04 1.64 1.73 2hf5A16 LEU 105 HG -0.06 0.01 0.02 -0.04 1.64 1.56 2hf5A16 LEU 105 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 2hf5A16 LEU 105 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.84 2hf5A16 ARG 106 H 0.08 0.61 -0.13 -0.55 8.46 8.47 2hf5A16 ARG 106 HA 0.02 0.03 0.33 -0.75 4.34 3.97 2hf5A16 ARG 106 HB2 0.03 0.09 0.13 -0.04 1.90 2.11 2hf5A16 ARG 106 HB3 -0.09 -0.06 0.03 -0.04 1.80 1.64 2hf5A16 ARG 106 HG2 -0.01 0.01 0.03 -0.04 1.67 1.66 2hf5A16 ARG 106 HG3 0.01 0.03 0.02 -0.04 1.67 1.69 2hf5A16 ARG 106 HD2 -0.01 -0.07 -0.02 -0.04 3.22 3.07 2hf5A16 ARG 106 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14 2hf5A16 HIS 107 H 0.18 0.43 -0.34 -0.55 8.41 8.13 2hf5A16 HIS 107 HA 0.01 -0.10 0.09 -0.75 4.63 3.87 2hf5A16 HIS 107 HB2 0.01 0.01 0.10 -0.04 3.26 3.35 2hf5A16 HIS 107 HB3 0.01 0.18 -0.04 -0.04 3.20 3.30 2hf5A16 HIS 107 HD2 0.00 0.33 0.16 -0.04 6.97 7.42 2hf5A16 HIS 107 HE1 0.00 -0.15 0.04 -0.04 7.75 7.60 2hf5A16 VAL 108 H 0.10 0.28 -0.32 -0.55 8.24 7.75 2hf5A16 VAL 108 HA 0.03 0.15 0.71 -0.75 4.13 4.26 2hf5A16 VAL 108 HB -0.03 0.02 0.03 -0.04 2.12 2.10 2hf5A16 VAL 108 HG13 0.02 0.01 -0.29 -0.04 0.97 0.67 2hf5A16 VAL 108 HG23 0.10 -0.00 -0.09 -0.04 0.95 0.92 2hf5A16 MET 109 H 0.06 0.01 -0.38 -0.55 8.47 7.61 2hf5A16 MET 109 HA 0.07 0.04 0.42 -0.75 4.52 4.29 2hf5A16 MET 109 HB2 0.10 0.42 0.16 -0.04 2.15 2.78 2hf5A16 MET 109 HB3 0.03 -0.23 0.26 -0.04 2.03 2.04 2hf5A16 MET 109 HG2 0.04 0.01 -0.12 -0.04 2.63 2.52 2hf5A16 MET 109 HG3 0.11 -0.01 -0.01 -0.04 2.56 2.60 2hf5A16 MET 109 HE3 0.03 -0.00 -0.04 -0.04 2.10 2.04 2hf5A16 THR 110 H -0.01 0.19 0.25 -0.55 8.28 8.15 2hf5A16 THR 110 HA -0.01 0.22 0.90 -0.75 4.39 4.76 2hf5A16 THR 110 HB -0.02 -0.03 0.03 -0.04 4.32 4.25 2hf5A16 THR 110 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.02 2hf5A16 ASN 111 H -0.09 0.43 0.26 -0.55 8.53 8.59 2hf5A16 ASN 111 HA -0.12 0.04 0.45 -0.75 4.76 4.37 2hf5A16 ASN 111 HB2 -0.47 0.02 -0.50 -0.04 2.88 1.89 2hf5A16 ASN 111 HB3 -0.69 -0.16 0.10 -0.04 2.79 2.01 2hf5A16 ASN 111 HD21 -0.24 0.02 0.02 -0.04 7.03 6.78 2hf5A16 ASN 111 HD22 -0.13 -0.03 -0.04 -0.04 7.74 7.49 2hf5A16 LEU 112 H -0.14 -0.00 0.12 -0.55 8.37 7.81 2hf5A16 LEU 112 HA 0.02 0.10 0.40 -0.75 4.35 4.12 2hf5A16 LEU 112 HB2 0.14 -0.07 0.18 -0.04 1.64 1.86 2hf5A16 LEU 112 HB3 0.07 0.00 0.01 -0.04 1.64 1.68 2hf5A16 LEU 112 HG 0.01 0.06 0.02 -0.04 1.64 1.70 2hf5A16 LEU 112 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 2hf5A16 LEU 112 HD23 0.03 -0.01 0.02 -0.04 0.89 0.90 2hf5A16 GLY 113 H 0.04 0.21 0.15 -0.55 8.43 8.28 2hf5A16 GLY 113 HA2 0.05 -0.05 0.15 -0.51 4.01 3.65 2hf5A16 GLY 113 HA3 0.08 0.20 0.32 -0.51 4.01 4.09