============================================================================= 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 -6.518 -0.008 6.752 -99.200 -91.000 PHE 23 1.000 -3.657 1.110 -1.505 -99.200 -91.000 PHE 44 1.000 -3.854 -0.542 3.650 -99.200 -91.000 PHE 47 1.000 -2.204 -3.570 -3.811 -99.200 -91.000 TYR 54 0.840 -0.413 0.058 9.308 -99.200 -91.000 HIS 62 0.900 6.453 -10.481 -1.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hf5A2 ALA 46 HA 0.01 0.00 0.09 -0.75 4.34 3.68 2hf5A2 ALA 46 HB3 0.00 0.00 0.06 -0.04 1.41 1.44 2hf5A2 GLU 47 H 0.00 0.25 0.10 -0.55 8.60 8.40 2hf5A2 GLU 47 HA 0.01 0.13 0.61 -0.75 4.29 4.29 2hf5A2 GLU 47 HB2 0.00 -0.06 0.16 -0.04 2.09 2.16 2hf5A2 GLU 47 HB3 0.00 -0.09 0.11 -0.04 1.99 1.97 2hf5A2 GLU 47 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 2hf5A2 GLU 47 HG3 0.00 0.12 0.06 -0.04 2.34 2.48 2hf5A2 LEU 48 H 0.01 0.25 0.21 -0.55 8.37 8.29 2hf5A2 LEU 48 HA 0.01 0.13 0.32 -0.75 4.35 4.06 2hf5A2 LEU 48 HB2 0.01 0.02 0.15 -0.04 1.64 1.79 2hf5A2 LEU 48 HB3 0.01 -0.12 0.04 -0.04 1.64 1.53 2hf5A2 LEU 48 HG 0.02 0.03 0.07 -0.04 1.64 1.72 2hf5A2 LEU 48 HD13 0.02 0.01 -0.13 -0.04 0.93 0.79 2hf5A2 LEU 48 HD23 0.02 0.03 0.13 -0.04 0.89 1.02 2hf5A2 GLN 49 H 0.00 0.14 -0.08 -0.55 8.47 7.99 2hf5A2 GLN 49 HA -0.00 0.08 0.44 -0.75 4.36 4.13 2hf5A2 GLN 49 HB2 0.00 0.04 0.11 -0.04 2.15 2.26 2hf5A2 GLN 49 HB3 0.00 -0.00 0.06 -0.04 2.02 2.04 2hf5A2 GLN 49 HG2 -0.00 0.02 -0.18 -0.04 2.40 2.21 2hf5A2 GLN 49 HG3 -0.00 0.01 0.05 -0.04 2.39 2.41 2hf5A2 GLN 49 HE21 -0.00 0.01 -0.04 -0.04 6.97 6.89 2hf5A2 GLN 49 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.67 2hf5A2 ASP 50 H 0.00 0.05 -0.35 -0.55 8.40 7.56 2hf5A2 ASP 50 HA -0.00 0.10 0.38 -0.75 4.63 4.35 2hf5A2 ASP 50 HB2 0.00 -0.00 0.10 -0.04 2.71 2.76 2hf5A2 ASP 50 HB3 0.00 0.16 0.16 -0.04 2.70 2.98 2hf5A2 MET 51 H 0.00 0.47 -0.17 -0.55 8.47 8.23 2hf5A2 MET 51 HA -0.00 0.11 0.37 -0.75 4.52 4.24 2hf5A2 MET 51 HB2 0.00 0.09 0.03 -0.04 2.15 2.23 2hf5A2 MET 51 HB3 0.01 -0.03 0.06 -0.04 2.03 2.02 2hf5A2 MET 51 HG2 0.01 0.02 -0.03 -0.04 2.63 2.58 2hf5A2 MET 51 HG3 -0.00 -0.07 -0.07 -0.04 2.56 2.38 2hf5A2 MET 51 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.02 2hf5A2 ILE 52 H -0.00 0.47 -0.26 -0.55 8.25 7.92 2hf5A2 ILE 52 HA -0.00 -0.08 0.53 -0.75 4.18 3.87 2hf5A2 ILE 52 HB -0.00 0.20 0.25 -0.04 1.89 2.30 2hf5A2 ILE 52 HG12 -0.00 -0.31 0.17 -0.04 1.49 1.30 2hf5A2 ILE 52 HG13 0.00 0.31 0.15 -0.04 1.21 1.63 2hf5A2 ILE 52 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.79 2hf5A2 ILE 52 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.84 2hf5A2 ASN 53 H -0.00 0.56 -0.15 -0.55 8.53 8.39 2hf5A2 ASN 53 HA -0.01 -0.00 0.30 -0.75 4.76 4.30 2hf5A2 ASN 53 HB2 -0.00 0.14 0.17 -0.04 2.88 3.15 2hf5A2 ASN 53 HB3 -0.00 -0.00 0.04 -0.04 2.79 2.78 2hf5A2 ASN 53 HD21 -0.00 -0.08 -0.07 -0.04 7.03 6.84 2hf5A2 ASN 53 HD22 -0.00 -0.03 -0.06 -0.04 7.74 7.60 2hf5A2 GLU 54 H -0.01 0.24 -0.44 -0.55 8.60 7.84 2hf5A2 GLU 54 HA -0.01 0.11 0.49 -0.75 4.29 4.13 2hf5A2 GLU 54 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 2hf5A2 GLU 54 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.91 2hf5A2 GLU 54 HG2 -0.00 0.08 -0.02 -0.04 2.34 2.36 2hf5A2 GLU 54 HG3 -0.01 -0.05 -0.03 -0.04 2.34 2.21 2hf5A2 VAL 55 H -0.01 0.30 -0.20 -0.55 8.24 7.78 2hf5A2 VAL 55 HA -0.02 0.16 0.59 -0.75 4.13 4.11 2hf5A2 VAL 55 HB -0.01 -0.04 0.08 -0.04 2.12 2.11 2hf5A2 VAL 55 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.80 2hf5A2 VAL 55 HG23 -0.02 0.05 -0.02 -0.04 0.95 0.92 2hf5A2 ASP 56 H -0.01 0.68 -0.03 -0.55 8.40 8.50 2hf5A2 ASP 56 HA -0.00 -0.11 0.33 -0.75 4.63 4.09 2hf5A2 ASP 56 HB2 -0.01 0.02 -0.01 -0.04 2.71 2.68 2hf5A2 ASP 56 HB3 -0.01 0.19 0.12 -0.04 2.70 2.96 2hf5A2 ALA 57 H 0.01 0.25 0.40 -0.55 8.40 8.51 2hf5A2 ALA 57 HA -0.00 0.22 0.38 -0.75 4.34 4.19 2hf5A2 ALA 57 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 2hf5A2 ASP 58 H 0.01 -0.01 0.07 -0.55 8.40 7.91 2hf5A2 ASP 58 HA 0.01 0.26 0.61 -0.75 4.63 4.75 2hf5A2 ASP 58 HB2 0.00 -0.17 0.07 -0.04 2.71 2.57 2hf5A2 ASP 58 HB3 0.01 0.09 0.09 -0.04 2.70 2.85 2hf5A2 GLY 59 H -0.00 -0.04 -0.36 -0.55 8.43 7.48 2hf5A2 GLY 59 HA2 -0.01 0.11 0.23 -0.51 4.01 3.83 2hf5A2 GLY 59 HA3 -0.01 0.27 0.72 -0.51 4.01 4.48 2hf5A2 ASN 60 H -0.02 -0.03 -0.20 -0.55 8.53 7.74 2hf5A2 ASN 60 HA -0.04 0.22 0.44 -0.75 4.76 4.64 2hf5A2 ASN 60 HB2 -0.08 0.05 0.09 -0.04 2.88 2.90 2hf5A2 ASN 60 HB3 -0.03 0.06 0.00 -0.04 2.79 2.78 2hf5A2 ASN 60 HD21 -0.16 0.03 -0.19 -0.04 7.03 6.66 2hf5A2 ASN 60 HD22 -0.05 0.11 -0.20 -0.04 7.74 7.56 2hf5A2 GLY 61 H -0.02 -0.03 -0.43 -0.55 8.43 7.39 2hf5A2 GLY 61 HA2 -0.02 0.04 0.19 -0.51 4.01 3.70 2hf5A2 GLY 61 HA3 -0.04 0.17 0.21 -0.51 4.01 3.84 2hf5A2 THR 62 H -0.04 0.08 -0.35 -0.55 8.28 7.42 2hf5A2 THR 62 HA -0.01 0.04 0.48 -0.75 4.39 4.15 2hf5A2 THR 62 HB -0.06 0.12 -0.38 -0.04 4.32 3.96 2hf5A2 THR 62 HG23 -0.24 0.03 -0.41 -0.04 1.22 0.55 2hf5A2 ILE 63 H 0.01 0.48 0.06 -0.55 8.25 8.25 2hf5A2 ILE 63 HA 0.07 0.04 0.91 -0.75 4.18 4.45 2hf5A2 ILE 63 HB -0.01 0.50 0.30 -0.04 1.89 2.64 2hf5A2 ILE 63 HG12 0.08 -0.15 -0.03 -0.04 1.49 1.36 2hf5A2 ILE 63 HG13 0.03 0.05 -0.03 -0.04 1.21 1.21 2hf5A2 ILE 63 HG23 -0.01 -0.04 -0.08 -0.04 0.93 0.76 2hf5A2 ILE 63 HD13 0.09 0.01 -0.05 -0.04 0.88 0.90 2hf5A2 ASP 64 H 0.17 0.06 0.24 -0.55 8.40 8.32 2hf5A2 ASP 64 HA 0.48 0.32 0.93 -0.75 4.63 5.61 2hf5A2 ASP 64 HB2 0.27 -0.01 0.18 -0.04 2.71 3.11 2hf5A2 ASP 64 HB3 0.18 0.13 0.01 -0.04 2.70 2.98 2hf5A2 PHE 65 H 0.15 0.24 0.16 -0.55 8.34 8.34 2hf5A2 PHE 65 HA 0.14 0.07 0.31 -0.75 4.62 4.39 2hf5A2 PHE 65 HB2 -0.07 0.04 0.17 -0.04 3.15 3.25 2hf5A2 PHE 65 HB3 -0.07 0.01 0.01 -0.04 3.06 2.97 2hf5A2 PHE 65 HD2 -0.28 -0.04 0.03 -0.04 7.28 6.96 2hf5A2 PHE 65 HE2 -0.48 0.01 0.02 -0.04 7.38 6.88 2hf5A2 PHE 65 HZ -0.48 0.05 0.05 -0.04 7.32 6.90 2hf5A2 PRO 66 HA 0.13 0.11 0.44 -0.51 4.44 4.62 2hf5A2 PRO 66 HB2 0.10 0.01 -0.01 -0.04 2.28 2.34 2hf5A2 PRO 66 HB3 0.08 0.10 0.07 -0.04 2.02 2.23 2hf5A2 PRO 66 HG2 0.11 0.09 0.05 -0.04 2.03 2.23 2hf5A2 PRO 66 HG3 0.10 0.09 0.06 -0.04 2.03 2.24 2hf5A2 PRO 66 HD2 0.21 -0.02 0.00 -0.04 3.68 3.83 2hf5A2 PRO 66 HD3 0.25 0.13 0.15 -0.04 3.65 4.14 2hf5A2 GLU 67 H 0.17 0.04 -0.32 -0.55 8.60 7.95 2hf5A2 GLU 67 HA 0.07 0.12 0.42 -0.75 4.29 4.15 2hf5A2 GLU 67 HB2 0.12 -0.15 0.26 -0.04 2.09 2.28 2hf5A2 GLU 67 HB3 0.12 0.06 0.19 -0.04 1.99 2.31 2hf5A2 GLU 67 HG2 0.04 0.17 0.14 -0.04 2.34 2.64 2hf5A2 GLU 67 HG3 0.04 0.06 0.13 -0.04 2.34 2.53 2hf5A2 PHE 68 H 0.32 0.73 0.02 -0.55 8.34 8.86 2hf5A2 PHE 68 HA -0.07 0.05 0.32 -0.75 4.62 4.16 2hf5A2 PHE 68 HB2 -0.13 -0.02 0.01 -0.04 3.15 2.97 2hf5A2 PHE 68 HB3 0.20 0.05 0.05 -0.04 3.06 3.32 2hf5A2 PHE 68 HD2 -0.16 -0.02 -0.08 -0.04 7.28 6.98 2hf5A2 PHE 68 HE2 -0.39 0.01 -0.05 -0.04 7.38 6.91 2hf5A2 PHE 68 HZ -0.86 0.04 -0.05 -0.04 7.32 6.42 2hf5A2 LEU 69 H 0.26 0.45 -0.19 -0.55 8.37 8.33 2hf5A2 LEU 69 HA 0.03 0.02 0.42 -0.75 4.35 4.07 2hf5A2 LEU 69 HB2 0.14 0.12 0.16 -0.04 1.64 2.03 2hf5A2 LEU 69 HB3 0.07 0.01 -0.02 -0.04 1.64 1.67 2hf5A2 LEU 69 HG 0.28 0.01 0.04 -0.04 1.64 1.93 2hf5A2 LEU 69 HD13 0.12 -0.02 -0.05 -0.04 0.93 0.94 2hf5A2 LEU 69 HD23 0.13 -0.02 0.05 -0.04 0.89 1.01 2hf5A2 THR 70 H 0.04 0.39 -0.25 -0.55 8.28 7.91 2hf5A2 THR 70 HA -0.01 0.06 0.43 -0.75 4.39 4.12 2hf5A2 THR 70 HB 0.01 0.03 0.15 -0.04 4.32 4.47 2hf5A2 THR 70 HG23 -0.00 -0.00 -0.06 -0.04 1.22 1.11 2hf5A2 MET 71 H -0.06 0.77 0.09 -0.55 8.47 8.72 2hf5A2 MET 71 HA -0.08 0.06 0.51 -0.75 4.52 4.26 2hf5A2 MET 71 HB2 -0.18 -0.00 0.10 -0.04 2.15 2.03 2hf5A2 MET 71 HB3 -0.14 -0.02 0.03 -0.04 2.03 1.86 2hf5A2 MET 71 HG2 -0.03 -0.02 0.09 -0.04 2.63 2.63 2hf5A2 MET 71 HG3 -0.03 -0.11 0.00 -0.04 2.56 2.38 2hf5A2 MET 71 HE3 -0.04 -0.00 0.04 -0.04 2.10 2.06 2hf5A2 MET 72 H -0.29 0.52 -0.28 -0.55 8.47 7.88 2hf5A2 MET 72 HA -0.27 0.03 0.67 -0.75 4.52 4.20 2hf5A2 MET 72 HB2 -0.67 0.03 0.15 -0.04 2.15 1.62 2hf5A2 MET 72 HB3 -0.21 -0.03 0.26 -0.04 2.03 2.01 2hf5A2 MET 72 HG2 -0.11 0.42 0.00 -0.04 2.63 2.91 2hf5A2 MET 72 HG3 -0.22 -0.06 0.08 -0.04 2.56 2.32 2hf5A2 MET 72 HE3 0.04 -0.04 0.02 -0.04 2.10 2.08 2hf5A2 ALA 73 H -0.09 0.47 0.08 -0.55 8.40 8.32 2hf5A2 ALA 73 HA -0.04 -0.02 -0.08 -0.75 4.34 3.44 2hf5A2 ALA 73 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.37 2hf5A2 ARG 74 H -0.07 0.15 -1.07 -0.55 8.46 6.91 2hf5A2 ARG 74 HA -0.03 -0.04 0.38 -0.75 4.34 3.90 2hf5A2 ARG 74 HB2 -0.06 0.03 0.18 -0.04 1.90 2.02 2hf5A2 ARG 74 HB3 -0.07 0.14 0.09 -0.04 1.80 1.92 2hf5A2 ARG 74 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.56 2hf5A2 ARG 74 HG3 -0.03 -0.02 -0.18 -0.04 1.67 1.40 2hf5A2 ARG 74 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.13 2hf5A2 ARG 74 HD3 -0.02 -0.05 0.00 -0.04 3.22 3.11 2hf5A2 LYS 75 H -0.06 0.30 -0.13 -0.55 8.42 7.98 2hf5A2 LYS 75 HA -0.02 0.19 0.87 -0.75 4.32 4.60 2hf5A2 LYS 75 HB2 -0.03 -0.00 -0.01 -0.04 1.87 1.79 2hf5A2 LYS 75 HB3 -0.04 0.00 0.11 -0.04 1.79 1.82 2hf5A2 LYS 75 HG2 -0.02 -0.05 -0.03 -0.04 1.46 1.32 2hf5A2 LYS 75 HG3 -0.02 0.01 -0.29 -0.04 1.46 1.11 2hf5A2 LYS 75 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.54 2hf5A2 LYS 75 HD3 -0.02 0.05 0.10 -0.04 1.68 1.78 2hf5A2 LYS 75 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.90 2hf5A2 LYS 75 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 2hf5A2 MET 76 H -0.05 0.50 0.17 -0.55 8.47 8.53 2hf5A2 MET 76 HA -0.02 0.15 0.75 -0.75 4.52 4.65 2hf5A2 MET 76 HB2 -0.04 0.00 0.15 -0.04 2.15 2.22 2hf5A2 MET 76 HB3 -0.01 -0.04 -0.06 -0.04 2.03 1.88 2hf5A2 MET 76 HG2 -0.03 -0.03 -0.06 -0.04 2.63 2.47 2hf5A2 MET 76 HG3 -0.01 -0.02 -0.02 -0.04 2.56 2.47 2hf5A2 MET 76 HE3 -0.01 -0.01 -0.05 -0.04 2.10 2.00 2hf5A2 LYS 77 H -0.01 0.27 0.08 -0.55 8.42 8.21 2hf5A2 LYS 77 HA -0.02 0.11 0.93 -0.75 4.32 4.58 2hf5A2 LYS 77 HB2 -0.01 0.10 -0.08 -0.04 1.87 1.84 2hf5A2 LYS 77 HB3 -0.00 0.02 0.10 -0.04 1.79 1.87 2hf5A2 LYS 77 HG2 0.00 0.02 -0.06 -0.04 1.46 1.38 2hf5A2 LYS 77 HG3 0.01 0.00 -0.24 -0.04 1.46 1.19 2hf5A2 LYS 77 HD2 0.01 -0.16 -0.08 -0.04 1.69 1.41 2hf5A2 LYS 77 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 2hf5A2 LYS 77 HE2 0.03 -0.05 -0.16 -0.04 2.99 2.77 2hf5A2 LYS 77 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 2hf5A2 ASP 78 H 0.01 0.12 -0.04 -0.55 8.40 7.95 2hf5A2 ASP 78 HA 0.02 0.26 0.94 -0.75 4.63 5.09 2hf5A2 ASP 78 HB2 0.02 0.05 -0.17 -0.04 2.71 2.57 2hf5A2 ASP 78 HB3 0.04 -0.09 0.11 -0.04 2.70 2.71 2hf5A2 THR 79 H 0.05 0.17 0.13 -0.55 8.28 8.08 2hf5A2 THR 79 HA 0.04 0.22 0.94 -0.75 4.39 4.83 2hf5A2 THR 79 HB 0.08 0.01 0.10 -0.04 4.32 4.47 2hf5A2 THR 79 HG23 0.06 -0.05 -0.09 -0.04 1.22 1.09 2hf5A2 ASP 80 H 0.04 0.26 0.01 -0.55 8.40 8.16 2hf5A2 ASP 80 HA 0.09 0.18 0.69 -0.75 4.63 4.85 2hf5A2 ASP 80 HB2 0.06 -0.02 0.08 -0.04 2.71 2.80 2hf5A2 ASP 80 HB3 0.05 0.08 -0.04 -0.04 2.70 2.75 2hf5A2 SER 81 H 0.08 0.21 -0.14 -0.55 8.46 8.07 2hf5A2 SER 81 HA 0.04 0.25 0.96 -0.75 4.49 4.99 2hf5A2 SER 81 HB2 0.04 0.13 0.03 -0.04 3.95 4.11 2hf5A2 SER 81 HB3 0.05 -0.07 0.16 -0.04 3.93 4.04 2hf5A2 GLU 82 H 0.02 0.30 0.10 -0.55 8.60 8.47 2hf5A2 GLU 82 HA 0.04 0.08 0.21 -0.75 4.29 3.87 2hf5A2 GLU 82 HB2 -0.03 0.08 0.11 -0.04 2.09 2.20 2hf5A2 GLU 82 HB3 -0.05 0.01 0.08 -0.04 1.99 1.99 2hf5A2 GLU 82 HG2 -0.20 0.02 -0.11 -0.04 2.34 2.00 2hf5A2 GLU 82 HG3 -0.19 -0.02 0.05 -0.04 2.34 2.14 2hf5A2 GLU 83 H 0.00 0.10 -0.20 -0.55 8.60 7.96 2hf5A2 GLU 83 HA -0.01 0.14 0.55 -0.75 4.29 4.22 2hf5A2 GLU 83 HB2 0.01 0.09 -0.00 -0.04 2.09 2.14 2hf5A2 GLU 83 HB3 -0.01 0.06 0.08 -0.04 1.99 2.08 2hf5A2 GLU 83 HG2 0.01 -0.07 0.03 -0.04 2.34 2.26 2hf5A2 GLU 83 HG3 0.03 -0.09 0.02 -0.04 2.34 2.25 2hf5A2 GLU 84 H 0.05 0.11 -0.17 -0.55 8.60 8.05 2hf5A2 GLU 84 HA 0.07 0.11 0.34 -0.75 4.29 4.06 2hf5A2 GLU 84 HB2 0.06 0.01 0.09 -0.04 2.09 2.20 2hf5A2 GLU 84 HB3 0.08 0.02 0.16 -0.04 1.99 2.22 2hf5A2 GLU 84 HG2 0.08 -0.01 -0.03 -0.04 2.34 2.34 2hf5A2 GLU 84 HG3 0.12 0.02 -0.20 -0.04 2.34 2.23 2hf5A2 ILE 85 H 0.13 0.70 -0.06 -0.55 8.25 8.47 2hf5A2 ILE 85 HA 0.26 0.10 0.44 -0.75 4.18 4.23 2hf5A2 ILE 85 HB 0.25 0.03 0.00 -0.04 1.89 2.14 2hf5A2 ILE 85 HG12 0.16 0.14 -0.13 -0.04 1.49 1.61 2hf5A2 ILE 85 HG13 0.20 -0.01 -0.11 -0.04 1.21 1.25 2hf5A2 ILE 85 HG23 0.52 0.01 -0.06 -0.04 0.93 1.35 2hf5A2 ILE 85 HD13 0.24 0.07 -0.02 -0.04 0.88 1.13 2hf5A2 ARG 86 H 0.16 0.46 -0.28 -0.55 8.46 8.24 2hf5A2 ARG 86 HA 0.38 0.01 0.44 -0.75 4.34 4.42 2hf5A2 ARG 86 HB2 0.00 0.16 0.22 -0.04 1.90 2.24 2hf5A2 ARG 86 HB3 0.05 0.11 0.18 -0.04 1.80 2.10 2hf5A2 ARG 86 HG2 0.24 -0.04 0.07 -0.04 1.67 1.90 2hf5A2 ARG 86 HG3 -0.08 -0.01 0.03 -0.04 1.67 1.56 2hf5A2 ARG 86 HD2 0.09 -0.07 -0.18 -0.04 3.22 3.02 2hf5A2 ARG 86 HD3 0.03 0.02 -0.04 -0.04 3.22 3.19 2hf5A2 GLU 87 H 0.11 0.48 -0.22 -0.55 8.60 8.43 2hf5A2 GLU 87 HA 0.07 0.06 0.42 -0.75 4.29 4.08 2hf5A2 GLU 87 HB2 0.07 0.10 0.19 -0.04 2.09 2.41 2hf5A2 GLU 87 HB3 0.06 0.02 -0.02 -0.04 1.99 2.00 2hf5A2 GLU 87 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 2hf5A2 GLU 87 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 2hf5A2 ALA 88 H 0.16 0.42 -0.34 -0.55 8.40 8.09 2hf5A2 ALA 88 HA 0.11 0.06 0.48 -0.75 4.34 4.24 2hf5A2 ALA 88 HB3 0.28 0.05 0.11 -0.04 1.41 1.81 2hf5A2 PHE 89 H 0.29 0.55 -0.21 -0.55 8.34 8.42 2hf5A2 PHE 89 HA -0.24 -0.05 0.33 -0.75 4.62 3.90 2hf5A2 PHE 89 HB2 -0.14 0.25 0.17 -0.04 3.15 3.38 2hf5A2 PHE 89 HB3 -0.26 -0.13 -0.22 -0.04 3.06 2.41 2hf5A2 PHE 89 HD2 -0.40 0.24 -0.31 -0.04 7.28 6.77 2hf5A2 PHE 89 HE2 -0.26 0.03 -0.09 -0.04 7.38 7.02 2hf5A2 PHE 89 HZ -0.25 0.03 -0.74 -0.04 7.32 6.33 2hf5A2 ARG 90 H 0.12 0.39 -0.39 -0.55 8.46 8.03 2hf5A2 ARG 90 HA 0.04 -0.09 0.41 -0.75 4.34 3.95 2hf5A2 ARG 90 HB2 0.04 0.15 0.11 -0.04 1.90 2.16 2hf5A2 ARG 90 HB3 0.02 -0.00 0.05 -0.04 1.80 1.83 2hf5A2 ARG 90 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.64 2hf5A2 ARG 90 HG3 0.07 0.19 0.06 -0.04 1.67 1.96 2hf5A2 ARG 90 HD2 0.03 -0.05 -0.06 -0.04 3.22 3.10 2hf5A2 ARG 90 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.16 2hf5A2 VAL 91 H 0.04 0.23 -0.30 -0.55 8.24 7.66 2hf5A2 VAL 91 HA -0.04 0.10 0.56 -0.75 4.13 4.00 2hf5A2 VAL 91 HB -0.13 -0.04 0.20 -0.04 2.12 2.11 2hf5A2 VAL 91 HG13 -0.25 -0.01 -0.12 -0.04 0.97 0.55 2hf5A2 VAL 91 HG23 -0.03 0.06 0.01 -0.04 0.95 0.94 2hf5A2 PHE 92 H 0.07 0.73 0.07 -0.55 8.34 8.67 2hf5A2 PHE 92 HA -0.03 0.07 0.38 -0.75 4.62 4.29 2hf5A2 PHE 92 HB2 -0.29 0.01 0.07 -0.04 3.15 2.90 2hf5A2 PHE 92 HB3 -0.14 -0.12 -0.11 -0.04 3.06 2.65 2hf5A2 PHE 92 HD2 -0.12 0.13 -0.04 -0.04 7.28 7.21 2hf5A2 PHE 92 HE2 0.07 -0.03 -0.03 -0.04 7.38 7.35 2hf5A2 PHE 92 HZ 0.12 -0.01 -0.03 -0.04 7.32 7.36 2hf5A2 ASP 93 H 0.04 0.37 -0.24 -0.55 8.40 8.03 2hf5A2 ASP 93 HA 0.01 -0.14 0.51 -0.75 4.63 4.25 2hf5A2 ASP 93 HB2 -0.01 0.17 0.15 -0.04 2.71 2.98 2hf5A2 ASP 93 HB3 0.01 0.08 0.12 -0.04 2.70 2.87 2hf5A2 LYS 94 H -0.06 -0.08 0.27 -0.55 8.42 8.00 2hf5A2 LYS 94 HA -0.10 0.34 0.61 -0.75 4.32 4.41 2hf5A2 LYS 94 HB2 -0.80 0.04 0.05 -0.04 1.87 1.11 2hf5A2 LYS 94 HB3 -0.74 0.15 0.11 -0.04 1.79 1.27 2hf5A2 LYS 94 HG2 -0.14 -0.15 0.14 -0.04 1.46 1.27 2hf5A2 LYS 94 HG3 -0.18 -0.04 -0.00 -0.04 1.46 1.20 2hf5A2 LYS 94 HD2 -0.31 0.04 -0.04 -0.04 1.69 1.34 2hf5A2 LYS 94 HD3 -0.26 0.16 -0.04 -0.04 1.68 1.50 2hf5A2 LYS 94 HE2 -0.04 0.03 -0.07 -0.04 2.99 2.87 2hf5A2 LYS 94 HE3 -0.04 -0.18 -0.23 -0.04 2.99 2.50 2hf5A2 ASP 95 H -0.07 -0.12 0.10 -0.55 8.40 7.77 2hf5A2 ASP 95 HA -0.04 0.29 0.78 -0.75 4.63 4.90 2hf5A2 ASP 95 HB2 -0.01 0.06 0.09 -0.04 2.71 2.81 2hf5A2 ASP 95 HB3 -0.05 0.05 0.03 -0.04 2.70 2.69 2hf5A2 GLY 96 H -0.02 0.01 -0.41 -0.55 8.43 7.46 2hf5A2 GLY 96 HA2 0.01 0.07 0.27 -0.51 4.01 3.85 2hf5A2 GLY 96 HA3 0.00 0.19 0.32 -0.51 4.01 4.01 2hf5A2 ASN 97 H 0.02 -0.01 -0.24 -0.55 8.53 7.75 2hf5A2 ASN 97 HA 0.03 0.21 0.45 -0.75 4.76 4.70 2hf5A2 ASN 97 HB2 0.09 0.05 0.10 -0.04 2.88 3.07 2hf5A2 ASN 97 HB3 0.05 0.02 0.01 -0.04 2.79 2.83 2hf5A2 ASN 97 HD21 0.08 0.01 0.00 -0.04 7.03 7.08 2hf5A2 ASN 97 HD22 0.04 -0.08 0.03 -0.04 7.74 7.68 2hf5A2 GLY 98 H 0.01 -0.01 -0.57 -0.55 8.43 7.31 2hf5A2 GLY 98 HA2 -0.06 0.03 0.11 -0.51 4.01 3.58 2hf5A2 GLY 98 HA3 -0.21 0.19 0.55 -0.51 4.01 4.03 2hf5A2 TYR 99 H 0.08 0.06 -0.04 -0.55 8.29 7.84 2hf5A2 TYR 99 HA 0.27 0.16 0.70 -0.75 4.56 4.93 2hf5A2 TYR 99 HB2 0.02 -0.06 -0.17 -0.04 3.06 2.81 2hf5A2 TYR 99 HB3 0.03 0.00 -0.09 -0.04 2.98 2.88 2hf5A2 TYR 99 HD2 0.05 0.05 -0.02 -0.04 7.15 7.19 2hf5A2 TYR 99 HE2 0.04 -0.09 0.02 -0.04 6.85 6.78 2hf5A2 ILE 100 H -0.00 0.49 0.15 -0.55 8.25 8.34 2hf5A2 ILE 100 HA -0.14 0.14 0.82 -0.75 4.18 4.25 2hf5A2 ILE 100 HB -0.53 -0.05 0.15 -0.04 1.89 1.42 2hf5A2 ILE 100 HG12 -0.55 0.10 -0.11 -0.04 1.49 0.88 2hf5A2 ILE 100 HG13 -1.50 -0.08 -0.18 -0.04 1.21 -0.58 2hf5A2 ILE 100 HG23 -0.28 0.02 -0.13 -0.04 0.93 0.50 2hf5A2 ILE 100 HD13 -1.95 0.01 -0.13 -0.04 0.88 -1.24 2hf5A2 SER 101 H -0.02 0.18 0.19 -0.55 8.46 8.26 2hf5A2 SER 101 HA -0.01 0.20 0.92 -0.75 4.49 4.84 2hf5A2 SER 101 HB2 0.00 -0.10 0.09 -0.04 3.95 3.90 2hf5A2 SER 101 HB3 -0.00 0.01 0.22 -0.04 3.93 4.12 2hf5A2 ALA 102 H -0.00 0.22 0.14 -0.55 8.40 8.21 2hf5A2 ALA 102 HA 0.01 0.17 0.34 -0.75 4.34 4.10 2hf5A2 ALA 102 HB3 0.01 0.03 -0.00 -0.04 1.41 1.41 2hf5A2 ALA 103 H 0.01 0.13 0.01 -0.55 8.40 8.00 2hf5A2 ALA 103 HA 0.04 0.10 0.42 -0.75 4.34 4.14 2hf5A2 ALA 103 HB3 0.01 0.02 0.07 -0.04 1.41 1.48 2hf5A2 GLU 104 H 0.01 -0.03 -0.45 -0.55 8.60 7.59 2hf5A2 GLU 104 HA 0.02 0.05 0.47 -0.75 4.29 4.08 2hf5A2 GLU 104 HB2 0.01 0.17 0.02 -0.04 2.09 2.25 2hf5A2 GLU 104 HB3 0.01 -0.08 0.18 -0.04 1.99 2.05 2hf5A2 GLU 104 HG2 0.00 -0.11 0.07 -0.04 2.34 2.26 2hf5A2 GLU 104 HG3 -0.01 -0.10 0.27 -0.04 2.34 2.46 2hf5A2 LEU 105 H 0.04 0.33 -0.19 -0.55 8.37 8.00 2hf5A2 LEU 105 HA 0.17 0.08 0.30 -0.75 4.35 4.15 2hf5A2 LEU 105 HB2 0.04 0.08 0.25 -0.04 1.64 1.96 2hf5A2 LEU 105 HB3 0.07 -0.02 0.00 -0.04 1.64 1.65 2hf5A2 LEU 105 HG -0.02 0.04 -0.08 -0.04 1.64 1.55 2hf5A2 LEU 105 HD13 -0.01 -0.03 -0.15 -0.04 0.93 0.70 2hf5A2 LEU 105 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 2hf5A2 ARG 106 H 0.06 0.67 -0.01 -0.55 8.46 8.62 2hf5A2 ARG 106 HA 0.05 -0.07 0.33 -0.75 4.34 3.89 2hf5A2 ARG 106 HB2 0.05 0.05 0.06 -0.04 1.90 2.02 2hf5A2 ARG 106 HB3 0.03 -0.07 0.10 -0.04 1.80 1.83 2hf5A2 ARG 106 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.63 2hf5A2 ARG 106 HG3 0.03 0.07 -0.03 -0.04 1.67 1.70 2hf5A2 ARG 106 HD2 0.02 -0.05 -0.15 -0.04 3.22 3.00 2hf5A2 ARG 106 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 2hf5A2 HIS 107 H 0.15 0.23 -0.62 -0.55 8.41 7.62 2hf5A2 HIS 107 HA 0.01 0.41 0.26 -0.75 4.63 4.55 2hf5A2 HIS 107 HB2 0.01 -0.09 0.15 -0.04 3.26 3.29 2hf5A2 HIS 107 HB3 0.01 0.11 0.21 -0.04 3.20 3.49 2hf5A2 HIS 107 HD2 0.00 -0.03 0.01 -0.04 6.97 6.91 2hf5A2 HIS 107 HE1 -0.01 0.03 0.02 -0.04 7.75 7.76 2hf5A2 VAL 108 H 0.13 0.26 -0.16 -0.55 8.24 7.91 2hf5A2 VAL 108 HA -0.01 0.09 0.59 -0.75 4.13 4.05 2hf5A2 VAL 108 HB 0.09 0.22 0.15 -0.04 2.12 2.53 2hf5A2 VAL 108 HG13 0.15 -0.06 0.09 -0.04 0.97 1.12 2hf5A2 VAL 108 HG23 -0.15 -0.04 -0.04 -0.04 0.95 0.67 2hf5A2 MET 109 H 0.06 0.36 -0.09 -0.55 8.47 8.25 2hf5A2 MET 109 HA 0.04 0.05 0.25 -0.75 4.52 4.09 2hf5A2 MET 109 HB2 0.12 0.25 0.13 -0.04 2.15 2.61 2hf5A2 MET 109 HB3 0.05 -0.25 0.11 -0.04 2.03 1.90 2hf5A2 MET 109 HG2 0.11 0.01 -0.02 -0.04 2.63 2.70 2hf5A2 MET 109 HG3 0.10 -0.07 -0.04 -0.04 2.56 2.51 2hf5A2 MET 109 HE3 0.03 -0.03 -0.05 -0.04 2.10 2.00 2hf5A2 THR 110 H 0.02 -0.09 0.14 -0.55 8.28 7.80 2hf5A2 THR 110 HA -0.01 0.24 0.89 -0.75 4.39 4.76 2hf5A2 THR 110 HB -0.00 -0.02 0.00 -0.04 4.32 4.26 2hf5A2 THR 110 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 2hf5A2 ASN 111 H 0.00 -0.03 0.22 -0.55 8.53 8.17 2hf5A2 ASN 111 HA -0.01 0.06 0.37 -0.75 4.76 4.43 2hf5A2 ASN 111 HB2 0.02 0.04 0.11 -0.04 2.88 3.01 2hf5A2 ASN 111 HB3 0.01 -0.25 0.18 -0.04 2.79 2.69 2hf5A2 ASN 111 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 2hf5A2 ASN 111 HD22 0.01 0.01 0.01 -0.04 7.74 7.72 2hf5A2 LEU 112 H 0.00 -0.02 0.09 -0.55 8.37 7.89 2hf5A2 LEU 112 HA -0.03 -0.01 0.32 -0.75 4.35 3.88 2hf5A2 LEU 112 HB2 0.05 -0.06 0.13 -0.04 1.64 1.72 2hf5A2 LEU 112 HB3 0.03 0.04 0.02 -0.04 1.64 1.69 2hf5A2 LEU 112 HG 0.01 -0.05 0.12 -0.04 1.64 1.68 2hf5A2 LEU 112 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 2hf5A2 LEU 112 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 2hf5A2 GLY 113 H -0.11 0.08 0.12 -0.55 8.43 7.97 2hf5A2 GLY 113 HA2 -1.11 0.27 0.85 -0.51 4.01 3.50 2hf5A2 GLY 113 HA3 -0.34 0.15 0.25 -0.51 4.01 3.56