============================================================================= 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 -6.573 0.032 6.425 -99.200 -91.000 PHE 23 1.000 -3.605 1.252 -1.432 -99.200 -91.000 PHE 44 1.000 -3.990 -0.346 3.439 -99.200 -91.000 PHE 47 1.000 -2.210 -3.990 -4.050 -99.200 -91.000 TYR 54 0.840 -0.595 0.315 9.103 -99.200 -91.000 HIS 62 0.900 7.701 -10.640 -1.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hf5A12 ALA 46 HA 0.00 -0.10 0.23 -0.75 4.34 3.71 2hf5A12 ALA 46 HB3 0.00 -0.00 0.00 -0.04 1.41 1.37 2hf5A12 GLU 47 H 0.00 0.15 0.15 -0.55 8.60 8.35 2hf5A12 GLU 47 HA 0.01 0.28 0.90 -0.75 4.29 4.72 2hf5A12 GLU 47 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 2hf5A12 GLU 47 HB3 0.01 -0.14 0.11 -0.04 1.99 1.92 2hf5A12 GLU 47 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 2hf5A12 GLU 47 HG3 0.00 0.16 -0.51 -0.04 2.34 1.95 2hf5A12 LEU 48 H 0.01 0.24 0.18 -0.55 8.37 8.26 2hf5A12 LEU 48 HA 0.01 0.14 0.17 -0.75 4.35 3.92 2hf5A12 LEU 48 HB2 0.02 0.06 0.16 -0.04 1.64 1.83 2hf5A12 LEU 48 HB3 0.02 -0.08 -0.00 -0.04 1.64 1.53 2hf5A12 LEU 48 HG 0.03 0.05 0.04 -0.04 1.64 1.72 2hf5A12 LEU 48 HD13 0.03 -0.02 -0.21 -0.04 0.93 0.68 2hf5A12 LEU 48 HD23 0.02 0.02 -0.02 -0.04 0.89 0.86 2hf5A12 GLN 49 H 0.01 0.14 -0.05 -0.55 8.47 8.03 2hf5A12 GLN 49 HA 0.01 0.08 0.43 -0.75 4.36 4.11 2hf5A12 GLN 49 HB2 0.00 0.03 0.11 -0.04 2.15 2.26 2hf5A12 GLN 49 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 2hf5A12 GLN 49 HG2 0.00 0.02 -0.10 -0.04 2.40 2.28 2hf5A12 GLN 49 HG3 0.00 0.00 0.08 -0.04 2.39 2.43 2hf5A12 GLN 49 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 2hf5A12 GLN 49 HE22 0.00 0.04 -0.00 -0.04 7.69 7.69 2hf5A12 ASP 50 H 0.00 0.11 -0.31 -0.55 8.40 7.65 2hf5A12 ASP 50 HA 0.00 0.12 0.42 -0.75 4.63 4.41 2hf5A12 ASP 50 HB2 0.00 0.15 0.15 -0.04 2.71 2.96 2hf5A12 ASP 50 HB3 0.00 0.07 -0.00 -0.04 2.70 2.73 2hf5A12 MET 51 H 0.00 0.27 -0.14 -0.55 8.47 8.06 2hf5A12 MET 51 HA -0.00 0.12 0.36 -0.75 4.52 4.25 2hf5A12 MET 51 HB2 0.00 0.06 0.07 -0.04 2.15 2.24 2hf5A12 MET 51 HB3 0.01 0.02 0.07 -0.04 2.03 2.09 2hf5A12 MET 51 HG2 0.00 0.04 -0.03 -0.04 2.63 2.60 2hf5A12 MET 51 HG3 0.00 -0.08 -0.13 -0.04 2.56 2.31 2hf5A12 MET 51 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.04 2hf5A12 ILE 52 H 0.00 0.35 -0.34 -0.55 8.25 7.72 2hf5A12 ILE 52 HA 0.01 -0.09 0.52 -0.75 4.18 3.86 2hf5A12 ILE 52 HB 0.00 0.28 0.25 -0.04 1.89 2.38 2hf5A12 ILE 52 HG12 0.01 -0.33 0.18 -0.04 1.49 1.30 2hf5A12 ILE 52 HG13 0.01 0.41 0.14 -0.04 1.21 1.73 2hf5A12 ILE 52 HG23 0.00 0.01 -0.06 -0.04 0.93 0.84 2hf5A12 ILE 52 HD13 0.01 0.01 0.04 -0.04 0.88 0.89 2hf5A12 ASN 53 H 0.00 0.46 -0.24 -0.55 8.53 8.21 2hf5A12 ASN 53 HA 0.00 -0.01 0.27 -0.75 4.76 4.28 2hf5A12 ASN 53 HB2 0.00 0.13 0.17 -0.04 2.88 3.14 2hf5A12 ASN 53 HB3 0.00 0.00 0.07 -0.04 2.79 2.82 2hf5A12 ASN 53 HD21 0.00 -0.07 -0.04 -0.04 7.03 6.88 2hf5A12 ASN 53 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.64 2hf5A12 GLU 54 H -0.00 0.27 -0.37 -0.55 8.60 7.96 2hf5A12 GLU 54 HA -0.00 0.13 0.61 -0.75 4.29 4.27 2hf5A12 GLU 54 HB2 -0.01 0.05 0.05 -0.04 2.09 2.14 2hf5A12 GLU 54 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.00 2hf5A12 GLU 54 HG2 -0.00 0.00 -0.03 -0.04 2.34 2.27 2hf5A12 GLU 54 HG3 -0.00 0.13 -0.03 -0.04 2.34 2.39 2hf5A12 VAL 55 H 0.00 0.25 -0.46 -0.55 8.24 7.48 2hf5A12 VAL 55 HA -0.00 0.21 0.78 -0.75 4.13 4.36 2hf5A12 VAL 55 HB 0.01 -0.01 0.10 -0.04 2.12 2.18 2hf5A12 VAL 55 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.84 2hf5A12 VAL 55 HG23 -0.01 0.05 -0.10 -0.04 0.95 0.85 2hf5A12 ASP 56 H 0.01 0.67 0.12 -0.55 8.40 8.65 2hf5A12 ASP 56 HA 0.02 0.04 0.46 -0.75 4.63 4.40 2hf5A12 ASP 56 HB2 0.00 -0.44 0.11 -0.04 2.71 2.34 2hf5A12 ASP 56 HB3 0.01 0.06 0.00 -0.04 2.70 2.73 2hf5A12 ALA 57 H 0.03 0.44 0.36 -0.55 8.40 8.68 2hf5A12 ALA 57 HA 0.01 0.20 0.42 -0.75 4.34 4.22 2hf5A12 ALA 57 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2hf5A12 ASP 58 H 0.03 0.03 -0.03 -0.55 8.40 7.88 2hf5A12 ASP 58 HA 0.02 0.22 0.62 -0.75 4.63 4.73 2hf5A12 ASP 58 HB2 0.01 -0.18 0.00 -0.04 2.71 2.50 2hf5A12 ASP 58 HB3 0.02 0.10 0.10 -0.04 2.70 2.88 2hf5A12 GLY 59 H 0.01 0.05 -0.70 -0.55 8.43 7.24 2hf5A12 GLY 59 HA2 0.00 0.12 0.28 -0.51 4.01 3.90 2hf5A12 GLY 59 HA3 0.00 0.20 0.62 -0.51 4.01 4.32 2hf5A12 ASN 60 H -0.00 -0.06 -0.23 -0.55 8.53 7.70 2hf5A12 ASN 60 HA -0.02 0.27 0.59 -0.75 4.76 4.84 2hf5A12 ASN 60 HB2 -0.06 0.05 0.09 -0.04 2.88 2.92 2hf5A12 ASN 60 HB3 -0.02 0.08 -0.04 -0.04 2.79 2.77 2hf5A12 ASN 60 HD21 -0.10 0.05 -0.04 -0.04 7.03 6.89 2hf5A12 ASN 60 HD22 -0.02 -0.01 -0.08 -0.04 7.74 7.59 2hf5A12 GLY 61 H -0.01 -0.01 -0.27 -0.55 8.43 7.60 2hf5A12 GLY 61 HA2 -0.01 0.02 0.22 -0.51 4.01 3.73 2hf5A12 GLY 61 HA3 -0.02 0.17 0.29 -0.51 4.01 3.95 2hf5A12 THR 62 H -0.01 0.04 -0.28 -0.55 8.28 7.48 2hf5A12 THR 62 HA 0.02 0.01 0.53 -0.75 4.39 4.20 2hf5A12 THR 62 HB -0.03 0.12 -0.30 -0.04 4.32 4.07 2hf5A12 THR 62 HG23 -0.18 0.01 -0.30 -0.04 1.22 0.71 2hf5A12 ILE 63 H 0.06 0.50 0.13 -0.55 8.25 8.39 2hf5A12 ILE 63 HA 0.11 0.03 0.85 -0.75 4.18 4.42 2hf5A12 ILE 63 HB 0.06 0.19 0.23 -0.04 1.89 2.33 2hf5A12 ILE 63 HG12 0.16 -0.20 0.07 -0.04 1.49 1.47 2hf5A12 ILE 63 HG13 0.07 0.11 0.05 -0.04 1.21 1.40 2hf5A12 ILE 63 HG23 0.05 -0.04 -0.06 -0.04 0.93 0.85 2hf5A12 ILE 63 HD13 0.13 0.02 -0.05 -0.04 0.88 0.94 2hf5A12 ASP 64 H 0.22 0.04 0.26 -0.55 8.40 8.37 2hf5A12 ASP 64 HA 0.55 0.32 0.90 -0.75 4.63 5.64 2hf5A12 ASP 64 HB2 0.21 -0.16 0.12 -0.04 2.71 2.84 2hf5A12 ASP 64 HB3 0.34 0.04 0.18 -0.04 2.70 3.22 2hf5A12 PHE 65 H 0.16 0.25 0.17 -0.55 8.34 8.36 2hf5A12 PHE 65 HA 0.11 0.08 0.46 -0.75 4.62 4.51 2hf5A12 PHE 65 HB2 -0.13 0.03 0.17 -0.04 3.15 3.18 2hf5A12 PHE 65 HB3 -0.10 0.01 0.03 -0.04 3.06 2.96 2hf5A12 PHE 65 HD2 -0.36 -0.03 0.06 -0.04 7.28 6.90 2hf5A12 PHE 65 HE2 -0.51 0.04 0.01 -0.04 7.38 6.88 2hf5A12 PHE 65 HZ -0.46 0.02 0.04 -0.04 7.32 6.88 2hf5A12 PRO 66 HA 0.13 0.12 0.42 -0.51 4.44 4.60 2hf5A12 PRO 66 HB2 0.11 -0.03 0.06 -0.04 2.28 2.38 2hf5A12 PRO 66 HB3 0.09 0.11 0.06 -0.04 2.02 2.24 2hf5A12 PRO 66 HG2 0.12 0.08 0.07 -0.04 2.03 2.25 2hf5A12 PRO 66 HG3 0.10 0.10 0.07 -0.04 2.03 2.26 2hf5A12 PRO 66 HD2 0.23 -0.04 0.04 -0.04 3.68 3.87 2hf5A12 PRO 66 HD3 0.22 0.15 0.15 -0.04 3.65 4.12 2hf5A12 GLU 67 H 0.17 0.04 -0.17 -0.55 8.60 8.10 2hf5A12 GLU 67 HA 0.08 0.10 0.39 -0.75 4.29 4.11 2hf5A12 GLU 67 HB2 0.17 -0.37 0.33 -0.04 2.09 2.17 2hf5A12 GLU 67 HB3 0.09 0.15 0.11 -0.04 1.99 2.31 2hf5A12 GLU 67 HG2 0.06 0.10 0.14 -0.04 2.34 2.59 2hf5A12 GLU 67 HG3 0.09 -0.00 0.12 -0.04 2.34 2.51 2hf5A12 PHE 68 H 0.33 0.68 -0.04 -0.55 8.34 8.76 2hf5A12 PHE 68 HA -0.05 0.05 0.26 -0.75 4.62 4.12 2hf5A12 PHE 68 HB2 -0.06 -0.01 0.03 -0.04 3.15 3.07 2hf5A12 PHE 68 HB3 0.20 0.02 0.08 -0.04 3.06 3.32 2hf5A12 PHE 68 HD2 -0.15 -0.02 -0.09 -0.04 7.28 6.98 2hf5A12 PHE 68 HE2 -0.33 -0.00 -0.05 -0.04 7.38 6.95 2hf5A12 PHE 68 HZ -0.72 0.03 -0.06 -0.04 7.32 6.53 2hf5A12 LEU 69 H 0.29 0.46 -0.11 -0.55 8.37 8.46 2hf5A12 LEU 69 HA 0.07 0.02 0.48 -0.75 4.35 4.17 2hf5A12 LEU 69 HB2 0.18 0.20 0.20 -0.04 1.64 2.17 2hf5A12 LEU 69 HB3 0.10 -0.01 -0.01 -0.04 1.64 1.68 2hf5A12 LEU 69 HG 0.33 -0.01 0.07 -0.04 1.64 1.99 2hf5A12 LEU 69 HD13 0.16 -0.02 0.01 -0.04 0.93 1.03 2hf5A12 LEU 69 HD23 0.15 -0.01 0.04 -0.04 0.89 1.03 2hf5A12 THR 70 H 0.07 0.52 -0.09 -0.55 8.28 8.23 2hf5A12 THR 70 HA 0.01 0.04 0.40 -0.75 4.39 4.09 2hf5A12 THR 70 HB 0.03 0.02 0.16 -0.04 4.32 4.49 2hf5A12 THR 70 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.09 2hf5A12 MET 71 H -0.02 0.79 0.10 -0.55 8.47 8.79 2hf5A12 MET 71 HA -0.05 0.03 0.47 -0.75 4.52 4.22 2hf5A12 MET 71 HB2 -0.11 0.06 0.09 -0.04 2.15 2.15 2hf5A12 MET 71 HB3 -0.09 -0.02 0.05 -0.04 2.03 1.93 2hf5A12 MET 71 HG2 -0.00 -0.01 0.15 -0.04 2.63 2.72 2hf5A12 MET 71 HG3 -0.02 -0.04 0.06 -0.04 2.56 2.53 2hf5A12 MET 71 HE3 0.00 -0.01 0.03 -0.04 2.10 2.09 2hf5A12 MET 72 H -0.16 0.29 -0.50 -0.55 8.47 7.55 2hf5A12 MET 72 HA -0.19 0.03 0.69 -0.75 4.52 4.30 2hf5A12 MET 72 HB2 -0.44 0.07 0.20 -0.04 2.15 1.94 2hf5A12 MET 72 HB3 -0.15 0.01 0.34 -0.04 2.03 2.19 2hf5A12 MET 72 HG2 -0.10 0.41 0.00 -0.04 2.63 2.91 2hf5A12 MET 72 HG3 -0.20 -0.07 0.08 -0.04 2.56 2.34 2hf5A12 MET 72 HE3 -0.26 0.01 -0.02 -0.04 2.10 1.79 2hf5A12 ALA 73 H -0.06 0.49 0.18 -0.55 8.40 8.48 2hf5A12 ALA 73 HA -0.03 0.02 -0.02 -0.75 4.34 3.56 2hf5A12 ALA 73 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.40 2hf5A12 ARG 74 H -0.04 0.33 -0.79 -0.55 8.46 7.41 2hf5A12 ARG 74 HA -0.02 -0.06 0.40 -0.75 4.34 3.91 2hf5A12 ARG 74 HB2 -0.03 0.05 0.16 -0.04 1.90 2.03 2hf5A12 ARG 74 HB3 -0.05 0.20 0.04 -0.04 1.80 1.96 2hf5A12 ARG 74 HG2 -0.03 -0.02 -0.21 -0.04 1.67 1.38 2hf5A12 ARG 74 HG3 -0.02 -0.06 0.03 -0.04 1.67 1.58 2hf5A12 ARG 74 HD2 -0.02 -0.06 -0.00 -0.04 3.22 3.10 2hf5A12 ARG 74 HD3 -0.02 -0.06 0.02 -0.04 3.22 3.12 2hf5A12 LYS 75 H -0.04 0.31 -0.15 -0.55 8.42 7.98 2hf5A12 LYS 75 HA -0.02 0.18 0.68 -0.75 4.32 4.41 2hf5A12 LYS 75 HB2 -0.02 -0.06 0.04 -0.04 1.87 1.79 2hf5A12 LYS 75 HB3 -0.02 0.02 -0.01 -0.04 1.79 1.74 2hf5A12 LYS 75 HG2 -0.04 0.04 0.05 -0.04 1.46 1.47 2hf5A12 LYS 75 HG3 -0.04 0.01 0.01 -0.04 1.46 1.40 2hf5A12 LYS 75 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.57 2hf5A12 LYS 75 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 2hf5A12 LYS 75 HE2 -0.03 -0.04 -0.00 -0.04 2.99 2.88 2hf5A12 LYS 75 HE3 -0.04 0.05 0.02 -0.04 2.99 2.98 2hf5A12 MET 76 H -0.05 0.55 0.20 -0.55 8.47 8.62 2hf5A12 MET 76 HA -0.02 0.16 0.82 -0.75 4.52 4.73 2hf5A12 MET 76 HB2 -0.03 -0.05 -0.06 -0.04 2.15 1.97 2hf5A12 MET 76 HB3 -0.04 -0.00 -0.03 -0.04 2.03 1.92 2hf5A12 MET 76 HG2 -0.08 0.33 0.29 -0.04 2.63 3.13 2hf5A12 MET 76 HG3 -0.08 -0.10 0.04 -0.04 2.56 2.38 2hf5A12 MET 76 HE3 -0.05 -0.01 -0.01 -0.04 2.10 1.99 2hf5A12 LYS 77 H -0.01 0.30 0.10 -0.55 8.42 8.25 2hf5A12 LYS 77 HA -0.01 0.08 0.87 -0.75 4.32 4.51 2hf5A12 LYS 77 HB2 -0.01 0.05 0.01 -0.04 1.87 1.89 2hf5A12 LYS 77 HB3 -0.00 0.03 0.14 -0.04 1.79 1.92 2hf5A12 LYS 77 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.41 2hf5A12 LYS 77 HG3 0.01 0.03 -0.21 -0.04 1.46 1.26 2hf5A12 LYS 77 HD2 0.01 -0.24 0.13 -0.04 1.69 1.55 2hf5A12 LYS 77 HD3 0.01 0.02 0.07 -0.04 1.68 1.74 2hf5A12 LYS 77 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 2hf5A12 LYS 77 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 2hf5A12 ASP 78 H 0.00 -0.10 0.12 -0.55 8.40 7.87 2hf5A12 ASP 78 HA 0.01 0.19 0.71 -0.75 4.63 4.78 2hf5A12 ASP 78 HB2 -0.00 0.08 -0.26 -0.04 2.71 2.49 2hf5A12 ASP 78 HB3 0.00 -0.02 -0.12 -0.04 2.70 2.51 2hf5A12 THR 79 H 0.02 -0.22 0.17 -0.55 8.28 7.69 2hf5A12 THR 79 HA 0.05 0.05 0.31 -0.75 4.39 4.04 2hf5A12 THR 79 HB 0.08 0.24 -0.07 -0.04 4.32 4.53 2hf5A12 THR 79 HG23 0.11 -0.02 -0.00 -0.04 1.22 1.26 2hf5A12 ASP 80 H 0.06 0.05 0.11 -0.55 8.40 8.07 2hf5A12 ASP 80 HA 0.04 0.22 0.68 -0.75 4.63 4.81 2hf5A12 ASP 80 HB2 0.05 -0.00 0.14 -0.04 2.71 2.86 2hf5A12 ASP 80 HB3 0.04 -0.10 0.24 -0.04 2.70 2.83 2hf5A12 SER 81 H 0.05 0.08 0.15 -0.55 8.46 8.19 2hf5A12 SER 81 HA 0.04 0.18 0.16 -0.75 4.49 4.11 2hf5A12 SER 81 HB2 0.03 -0.03 0.17 -0.04 3.95 4.08 2hf5A12 SER 81 HB3 0.03 0.14 0.15 -0.04 3.93 4.21 2hf5A12 GLU 82 H 0.05 0.23 0.18 -0.55 8.60 8.51 2hf5A12 GLU 82 HA 0.12 0.15 0.51 -0.75 4.29 4.32 2hf5A12 GLU 82 HB2 0.05 0.08 0.16 -0.04 2.09 2.34 2hf5A12 GLU 82 HB3 0.03 -0.00 0.08 -0.04 1.99 2.06 2hf5A12 GLU 82 HG2 0.06 -0.04 -0.03 -0.04 2.34 2.30 2hf5A12 GLU 82 HG3 0.11 0.04 0.07 -0.04 2.34 2.52 2hf5A12 GLU 83 H 0.04 0.10 -0.18 -0.55 8.60 8.02 2hf5A12 GLU 83 HA 0.04 0.13 0.46 -0.75 4.29 4.17 2hf5A12 GLU 83 HB2 0.03 -0.03 0.04 -0.04 2.09 2.09 2hf5A12 GLU 83 HB3 0.02 0.09 0.03 -0.04 1.99 2.09 2hf5A12 GLU 83 HG2 0.00 0.06 0.03 -0.04 2.34 2.39 2hf5A12 GLU 83 HG3 0.01 -0.08 0.07 -0.04 2.34 2.30 2hf5A12 GLU 84 H 0.07 0.10 -0.32 -0.55 8.60 7.90 2hf5A12 GLU 84 HA 0.07 0.10 0.47 -0.75 4.29 4.17 2hf5A12 GLU 84 HB2 0.09 0.23 -0.04 -0.04 2.09 2.32 2hf5A12 GLU 84 HB3 0.08 0.05 -0.02 -0.04 1.99 2.06 2hf5A12 GLU 84 HG2 0.05 -0.10 0.05 -0.04 2.34 2.30 2hf5A12 GLU 84 HG3 0.05 -0.02 0.06 -0.04 2.34 2.39 2hf5A12 ILE 85 H 0.14 0.30 -0.42 -0.55 8.25 7.72 2hf5A12 ILE 85 HA 0.23 0.06 0.46 -0.75 4.18 4.18 2hf5A12 ILE 85 HB 0.27 0.22 0.17 -0.04 1.89 2.51 2hf5A12 ILE 85 HG12 0.16 0.22 0.03 -0.04 1.49 1.86 2hf5A12 ILE 85 HG13 0.21 -0.02 0.01 -0.04 1.21 1.36 2hf5A12 ILE 85 HG23 0.46 -0.01 -0.04 -0.04 0.93 1.30 2hf5A12 ILE 85 HD13 0.23 -0.01 -0.09 -0.04 0.88 0.98 2hf5A12 ARG 86 H 0.19 0.37 -0.21 -0.55 8.46 8.25 2hf5A12 ARG 86 HA 0.36 0.04 0.43 -0.75 4.34 4.41 2hf5A12 ARG 86 HB2 0.09 0.16 0.18 -0.04 1.90 2.29 2hf5A12 ARG 86 HB3 0.11 -0.00 0.05 -0.04 1.80 1.92 2hf5A12 ARG 86 HG2 0.10 -0.03 0.03 -0.04 1.67 1.73 2hf5A12 ARG 86 HG3 0.09 0.13 0.12 -0.04 1.67 1.97 2hf5A12 ARG 86 HD2 -0.10 -0.04 -0.03 -0.04 3.22 3.01 2hf5A12 ARG 86 HD3 -0.02 -0.00 0.04 -0.04 3.22 3.20 2hf5A12 GLU 87 H 0.11 0.45 -0.16 -0.55 8.60 8.45 2hf5A12 GLU 87 HA 0.05 0.07 0.44 -0.75 4.29 4.10 2hf5A12 GLU 87 HB2 0.06 0.04 0.14 -0.04 2.09 2.29 2hf5A12 GLU 87 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 2hf5A12 GLU 87 HG2 0.04 -0.01 0.01 -0.04 2.34 2.34 2hf5A12 GLU 87 HG3 0.03 -0.01 0.01 -0.04 2.34 2.32 2hf5A12 ALA 88 H 0.13 0.27 -0.56 -0.55 8.40 7.70 2hf5A12 ALA 88 HA 0.05 0.06 0.50 -0.75 4.34 4.19 2hf5A12 ALA 88 HB3 0.25 0.06 0.10 -0.04 1.41 1.78 2hf5A12 PHE 89 H 0.20 0.60 -0.16 -0.55 8.34 8.44 2hf5A12 PHE 89 HA -0.27 -0.01 0.24 -0.75 4.62 3.83 2hf5A12 PHE 89 HB2 -0.25 0.22 0.10 -0.04 3.15 3.18 2hf5A12 PHE 89 HB3 -0.32 -0.15 -0.34 -0.04 3.06 2.21 2hf5A12 PHE 89 HD2 -0.48 0.22 -0.27 -0.04 7.28 6.70 2hf5A12 PHE 89 HE2 -0.35 -0.00 -0.17 -0.04 7.38 6.82 2hf5A12 PHE 89 HZ -0.28 0.08 -0.54 -0.04 7.32 6.55 2hf5A12 ARG 90 H 0.08 0.34 -0.46 -0.55 8.46 7.87 2hf5A12 ARG 90 HA 0.03 -0.08 0.52 -0.75 4.34 4.05 2hf5A12 ARG 90 HB2 0.04 -0.01 0.07 -0.04 1.90 1.96 2hf5A12 ARG 90 HB3 0.02 0.13 0.13 -0.04 1.80 2.05 2hf5A12 ARG 90 HG2 -0.00 0.04 -0.12 -0.04 1.67 1.55 2hf5A12 ARG 90 HG3 0.01 0.00 0.09 -0.04 1.67 1.73 2hf5A12 ARG 90 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 2hf5A12 ARG 90 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 2hf5A12 VAL 91 H -0.03 0.32 -0.21 -0.55 8.24 7.76 2hf5A12 VAL 91 HA -0.09 0.13 0.65 -0.75 4.13 4.07 2hf5A12 VAL 91 HB -0.30 -0.02 0.19 -0.04 2.12 1.94 2hf5A12 VAL 91 HG13 -0.33 -0.01 -0.09 -0.04 0.97 0.51 2hf5A12 VAL 91 HG23 -0.08 0.06 0.02 -0.04 0.95 0.91 2hf5A12 PHE 92 H -0.04 0.87 0.03 -0.55 8.34 8.65 2hf5A12 PHE 92 HA -0.05 0.11 0.29 -0.75 4.62 4.22 2hf5A12 PHE 92 HB2 -0.32 0.08 -0.00 -0.04 3.15 2.87 2hf5A12 PHE 92 HB3 -0.15 -0.13 0.11 -0.04 3.06 2.84 2hf5A12 PHE 92 HD2 -0.11 0.03 -0.03 -0.04 7.28 7.12 2hf5A12 PHE 92 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.33 2hf5A12 PHE 92 HZ 0.05 -0.01 -0.04 -0.04 7.32 7.28 2hf5A12 ASP 93 H -0.01 0.40 -1.47 -0.55 8.40 6.76 2hf5A12 ASP 93 HA 0.02 -0.01 0.84 -0.75 4.63 4.73 2hf5A12 ASP 93 HB2 0.01 0.23 -0.09 -0.04 2.71 2.82 2hf5A12 ASP 93 HB3 0.01 0.07 0.08 -0.04 2.70 2.82 2hf5A12 LYS 94 H -0.04 0.01 0.20 -0.55 8.42 8.05 2hf5A12 LYS 94 HA -0.06 0.31 0.56 -0.75 4.32 4.38 2hf5A12 LYS 94 HB2 -0.42 0.04 0.07 -0.04 1.87 1.51 2hf5A12 LYS 94 HB3 -0.40 0.13 0.04 -0.04 1.79 1.51 2hf5A12 LYS 94 HG2 -0.10 -0.12 0.12 -0.04 1.46 1.32 2hf5A12 LYS 94 HG3 -0.14 -0.03 -0.03 -0.04 1.46 1.22 2hf5A12 LYS 94 HD2 -0.35 0.01 -0.04 -0.04 1.69 1.27 2hf5A12 LYS 94 HD3 -0.58 0.12 -0.01 -0.04 1.68 1.18 2hf5A12 LYS 94 HE2 -0.02 0.02 -0.09 -0.04 2.99 2.87 2hf5A12 LYS 94 HE3 -0.02 -0.05 -0.56 -0.04 2.99 2.32 2hf5A12 ASP 95 H -0.03 -0.12 -0.03 -0.55 8.40 7.67 2hf5A12 ASP 95 HA -0.03 0.30 0.83 -0.75 4.63 4.98 2hf5A12 ASP 95 HB2 -0.00 0.05 0.11 -0.04 2.71 2.83 2hf5A12 ASP 95 HB3 -0.03 0.05 -0.01 -0.04 2.70 2.67 2hf5A12 GLY 96 H -0.01 0.09 -0.36 -0.55 8.43 7.61 2hf5A12 GLY 96 HA2 0.02 0.13 0.35 -0.51 4.01 3.99 2hf5A12 GLY 96 HA3 0.01 0.15 0.40 -0.51 4.01 4.06 2hf5A12 ASN 97 H 0.05 0.01 -0.26 -0.55 8.53 7.78 2hf5A12 ASN 97 HA 0.06 0.21 0.40 -0.75 4.76 4.68 2hf5A12 ASN 97 HB2 0.11 0.03 0.13 -0.04 2.88 3.11 2hf5A12 ASN 97 HB3 0.06 0.02 0.01 -0.04 2.79 2.84 2hf5A12 ASN 97 HD21 0.09 -0.01 -0.02 -0.04 7.03 7.05 2hf5A12 ASN 97 HD22 0.05 -0.08 -0.00 -0.04 7.74 7.67 2hf5A12 GLY 98 H 0.05 0.11 -1.06 -0.55 8.43 6.99 2hf5A12 GLY 98 HA2 -0.01 0.02 0.08 -0.51 4.01 3.59 2hf5A12 GLY 98 HA3 -0.10 0.10 0.36 -0.51 4.01 3.86 2hf5A12 TYR 99 H 0.14 0.11 -0.29 -0.55 8.29 7.70 2hf5A12 TYR 99 HA 0.33 0.12 0.66 -0.75 4.56 4.92 2hf5A12 TYR 99 HB2 0.06 -0.04 -0.18 -0.04 3.06 2.85 2hf5A12 TYR 99 HB3 0.07 -0.00 -0.12 -0.04 2.98 2.89 2hf5A12 TYR 99 HD2 0.09 0.15 -0.03 -0.04 7.15 7.33 2hf5A12 TYR 99 HE2 0.08 -0.09 0.03 -0.04 6.85 6.82 2hf5A12 ILE 100 H 0.09 0.41 0.09 -0.55 8.25 8.29 2hf5A12 ILE 100 HA -0.07 0.21 0.84 -0.75 4.18 4.40 2hf5A12 ILE 100 HB -0.51 -0.08 0.12 -0.04 1.89 1.39 2hf5A12 ILE 100 HG12 -0.38 0.17 -0.24 -0.04 1.49 1.00 2hf5A12 ILE 100 HG13 -1.06 -0.12 -0.26 -0.04 1.21 -0.28 2hf5A12 ILE 100 HG23 -0.18 0.06 -0.09 -0.04 0.93 0.68 2hf5A12 ILE 100 HD13 -1.77 -0.00 -0.21 -0.04 0.88 -1.15 2hf5A12 SER 101 H 0.01 0.20 0.23 -0.55 8.46 8.35 2hf5A12 SER 101 HA 0.02 0.18 1.02 -0.75 4.49 4.95 2hf5A12 SER 101 HB2 0.02 0.11 0.11 -0.04 3.95 4.15 2hf5A12 SER 101 HB3 0.02 -0.11 0.12 -0.04 3.93 3.92 2hf5A12 ALA 102 H 0.01 0.21 0.15 -0.55 8.40 8.23 2hf5A12 ALA 102 HA 0.02 0.16 0.27 -0.75 4.34 4.03 2hf5A12 ALA 102 HB3 0.01 0.04 -0.06 -0.04 1.41 1.36 2hf5A12 ALA 103 H 0.02 0.13 -0.01 -0.55 8.40 7.99 2hf5A12 ALA 103 HA 0.04 0.08 0.43 -0.75 4.34 4.14 2hf5A12 ALA 103 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 2hf5A12 GLU 104 H 0.02 0.00 -0.33 -0.55 8.60 7.75 2hf5A12 GLU 104 HA 0.02 -0.01 0.48 -0.75 4.29 4.02 2hf5A12 GLU 104 HB2 0.02 0.29 0.33 -0.04 2.09 2.69 2hf5A12 GLU 104 HB3 0.02 -0.17 0.39 -0.04 1.99 2.18 2hf5A12 GLU 104 HG2 0.02 -0.13 0.11 -0.04 2.34 2.30 2hf5A12 GLU 104 HG3 0.03 -0.04 0.24 -0.04 2.34 2.53 2hf5A12 LEU 105 H 0.04 0.52 -0.03 -0.55 8.37 8.36 2hf5A12 LEU 105 HA 0.14 0.14 0.27 -0.75 4.35 4.15 2hf5A12 LEU 105 HB2 0.01 0.01 -0.00 -0.04 1.64 1.62 2hf5A12 LEU 105 HB3 0.03 0.00 0.17 -0.04 1.64 1.81 2hf5A12 LEU 105 HG 0.05 -0.02 -0.17 -0.04 1.64 1.45 2hf5A12 LEU 105 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 2hf5A12 LEU 105 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.73 2hf5A12 ARG 106 H 0.07 0.59 -0.18 -0.55 8.46 8.38 2hf5A12 ARG 106 HA 0.06 -0.01 0.46 -0.75 4.34 4.09 2hf5A12 ARG 106 HB2 0.05 0.06 0.11 -0.04 1.90 2.08 2hf5A12 ARG 106 HB3 0.03 -0.05 -0.01 -0.04 1.80 1.74 2hf5A12 ARG 106 HG2 0.03 -0.00 -0.02 -0.04 1.67 1.63 2hf5A12 ARG 106 HG3 0.03 0.04 -0.01 -0.04 1.67 1.69 2hf5A12 ARG 106 HD2 0.02 -0.08 -0.10 -0.04 3.22 3.02 2hf5A12 ARG 106 HD3 0.02 0.02 -0.07 -0.04 3.22 3.15 2hf5A12 HIS 107 H 0.14 0.42 -0.06 -0.55 8.41 8.38 2hf5A12 HIS 107 HA 0.01 0.23 0.20 -0.75 4.63 4.31 2hf5A12 HIS 107 HB2 0.01 -0.06 0.17 -0.04 3.26 3.34 2hf5A12 HIS 107 HB3 0.01 0.01 0.10 -0.04 3.20 3.28 2hf5A12 HIS 107 HD2 0.01 -0.13 0.01 -0.04 6.97 6.81 2hf5A12 HIS 107 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.67 2hf5A12 VAL 108 H 0.14 0.22 -0.61 -0.55 8.24 7.44 2hf5A12 VAL 108 HA 0.07 0.10 0.59 -0.75 4.13 4.13 2hf5A12 VAL 108 HB 0.06 -0.02 -0.10 -0.04 2.12 2.01 2hf5A12 VAL 108 HG13 0.15 -0.04 -0.05 -0.04 0.97 0.99 2hf5A12 VAL 108 HG23 -0.12 0.01 -0.13 -0.04 0.95 0.67 2hf5A12 MET 109 H 0.09 0.24 -0.10 -0.55 8.47 8.16 2hf5A12 MET 109 HA 0.09 0.01 0.24 -0.75 4.52 4.11 2hf5A12 MET 109 HB2 0.18 0.29 0.23 -0.04 2.15 2.81 2hf5A12 MET 109 HB3 0.08 -0.25 0.23 -0.04 2.03 2.04 2hf5A12 MET 109 HG2 0.19 -0.01 -0.00 -0.04 2.63 2.77 2hf5A12 MET 109 HG3 0.11 -0.07 -0.02 -0.04 2.56 2.54 2hf5A12 MET 109 HE3 0.05 -0.01 -0.05 -0.04 2.10 2.05 2hf5A12 THR 110 H 0.03 -0.02 0.21 -0.55 8.28 7.95 2hf5A12 THR 110 HA 0.00 0.25 0.91 -0.75 4.39 4.79 2hf5A12 THR 110 HB 0.00 -0.04 -0.02 -0.04 4.32 4.23 2hf5A12 THR 110 HG23 0.01 0.00 -0.07 -0.04 1.22 1.13 2hf5A12 ASN 111 H 0.00 0.32 0.13 -0.55 8.53 8.43 2hf5A12 ASN 111 HA -0.02 0.08 0.37 -0.75 4.76 4.44 2hf5A12 ASN 111 HB2 0.01 -0.09 -0.01 -0.04 2.88 2.75 2hf5A12 ASN 111 HB3 0.01 0.02 -0.45 -0.04 2.79 2.34 2hf5A12 ASN 111 HD21 0.00 0.02 -0.00 -0.04 7.03 7.01 2hf5A12 ASN 111 HD22 0.00 0.04 -0.04 -0.04 7.74 7.70 2hf5A12 LEU 112 H -0.04 -0.02 0.06 -0.55 8.37 7.82 2hf5A12 LEU 112 HA -0.09 0.01 0.35 -0.75 4.35 3.86 2hf5A12 LEU 112 HB2 -0.03 -0.04 0.14 -0.04 1.64 1.68 2hf5A12 LEU 112 HB3 -0.04 -0.05 0.11 -0.04 1.64 1.62 2hf5A12 LEU 112 HG -0.09 0.05 -0.17 -0.04 1.64 1.39 2hf5A12 LEU 112 HD13 -0.03 0.00 0.03 -0.04 0.93 0.90 2hf5A12 LEU 112 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.86 2hf5A12 GLY 113 H -0.16 0.17 0.10 -0.55 8.43 7.99 2hf5A12 GLY 113 HA2 -0.70 0.04 0.40 -0.51 4.01 3.23 2hf5A12 GLY 113 HA3 -0.29 0.37 0.23 -0.51 4.01 3.81