============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 23 0.840 6.217 -12.247 -8.278 -99.200 -91.000 TYR 42 0.840 2.380 10.760 5.206 -99.200 -91.000 PHE 53 1.000 -1.056 0.869 -1.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hp8A1 MET 1 HA -0.01 -0.02 0.14 -0.75 4.52 3.88 2hp8A1 MET 1 HB2 -0.03 0.06 -0.03 -0.04 2.15 2.10 2hp8A1 MET 1 HB3 -0.01 -0.05 -0.16 -0.04 2.03 1.77 2hp8A1 MET 1 HG2 -0.01 -0.04 -0.02 -0.04 2.63 2.52 2hp8A1 MET 1 HG3 -0.01 0.11 0.07 -0.04 2.56 2.69 2hp8A1 MET 1 HE3 0.01 -0.02 -0.07 -0.04 2.10 1.98 2hp8A1 PRO 2 HA -0.01 0.07 0.60 -0.51 4.44 4.59 2hp8A1 PRO 2 HB2 -0.01 0.00 0.20 -0.04 2.28 2.44 2hp8A1 PRO 2 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.08 2hp8A1 PRO 2 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 2hp8A1 PRO 2 HG3 -0.01 0.01 0.07 -0.04 2.03 2.07 2hp8A1 PRO 2 HD2 -0.01 0.11 0.07 -0.04 3.68 3.81 2hp8A1 PRO 2 HD3 -0.01 0.11 0.10 -0.04 3.65 3.81 2hp8A1 GLN 3 H -0.02 0.69 -0.18 -0.55 8.47 8.41 2hp8A1 GLN 3 HA -0.01 0.09 0.59 -0.75 4.36 4.27 2hp8A1 GLN 3 HB2 -0.02 0.14 -0.18 -0.04 2.15 2.05 2hp8A1 GLN 3 HB3 -0.02 -0.09 0.09 -0.04 2.02 1.96 2hp8A1 GLN 3 HG2 -0.01 -0.03 -0.56 -0.04 2.40 1.76 2hp8A1 GLN 3 HG3 -0.01 0.01 -0.10 -0.04 2.39 2.25 2hp8A1 GLN 3 HE21 -0.01 0.63 0.26 -0.04 6.97 7.81 2hp8A1 GLN 3 HE22 -0.01 -0.09 0.07 -0.04 7.69 7.63 2hp8A1 LYS 4 H -0.02 0.13 0.11 -0.55 8.42 8.09 2hp8A1 LYS 4 HA -0.03 -0.00 0.61 -0.75 4.32 4.14 2hp8A1 LYS 4 HB2 -0.02 0.01 0.13 -0.04 1.87 1.95 2hp8A1 LYS 4 HB3 -0.02 0.02 0.17 -0.04 1.79 1.91 2hp8A1 LYS 4 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.38 2hp8A1 LYS 4 HG3 -0.03 -0.01 -0.31 -0.04 1.46 1.07 2hp8A1 LYS 4 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.59 2hp8A1 LYS 4 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 2hp8A1 LYS 4 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2hp8A1 LYS 4 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.89 2hp8A1 ASP 5 H -0.05 0.14 0.29 -0.55 8.40 8.23 2hp8A1 ASP 5 HA -0.11 0.33 0.71 -0.75 4.63 4.80 2hp8A1 ASP 5 HB2 -0.05 0.31 0.25 -0.04 2.71 3.17 2hp8A1 ASP 5 HB3 -0.05 -0.05 0.31 -0.04 2.70 2.87 2hp8A1 PRO 6 HA -0.08 0.10 0.29 -0.51 4.44 4.25 2hp8A1 PRO 6 HB2 -0.46 0.02 -0.04 -0.04 2.28 1.76 2hp8A1 PRO 6 HB3 -0.06 0.07 0.07 -0.04 2.02 2.06 2hp8A1 PRO 6 HG2 -1.02 0.09 0.04 -0.04 2.03 1.10 2hp8A1 PRO 6 HG3 -0.19 0.09 0.06 -0.04 2.03 1.94 2hp8A1 PRO 6 HD2 -0.38 -0.03 0.15 -0.04 3.68 3.39 2hp8A1 PRO 6 HD3 -0.21 0.49 0.35 -0.04 3.65 4.24 2hp8A1 CYS 7 H -0.19 0.14 -0.28 -0.55 8.50 7.62 2hp8A1 CYS 7 HA -0.09 0.17 0.53 -0.75 4.58 4.44 2hp8A1 CYS 7 HB2 -0.16 -0.06 0.00 -0.04 2.97 2.71 2hp8A1 CYS 7 HB3 -0.16 -0.02 0.00 -0.04 2.97 2.75 2hp8A1 GLN 8 H -0.08 0.38 -0.22 -0.55 8.47 8.00 2hp8A1 GLN 8 HA -0.04 -0.01 0.34 -0.75 4.36 3.89 2hp8A1 GLN 8 HB2 -0.04 -0.09 0.17 -0.04 2.15 2.15 2hp8A1 GLN 8 HB3 -0.04 0.25 0.19 -0.04 2.02 2.38 2hp8A1 GLN 8 HG2 -0.02 0.06 0.06 -0.04 2.40 2.46 2hp8A1 GLN 8 HG3 -0.02 0.04 -0.12 -0.04 2.39 2.25 2hp8A1 GLN 8 HE21 -0.01 -0.06 0.14 -0.04 6.97 6.99 2hp8A1 GLN 8 HE22 -0.00 0.04 -0.00 -0.04 7.69 7.69 2hp8A1 LYS 9 H -0.04 0.22 -0.42 -0.55 8.42 7.62 2hp8A1 LYS 9 HA -0.02 0.09 0.46 -0.75 4.32 4.10 2hp8A1 LYS 9 HB2 -0.02 0.05 0.08 -0.04 1.87 1.94 2hp8A1 LYS 9 HB3 -0.02 0.05 0.08 -0.04 1.79 1.86 2hp8A1 LYS 9 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.24 2hp8A1 LYS 9 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.44 2hp8A1 LYS 9 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 2hp8A1 LYS 9 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 2hp8A1 LYS 9 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2hp8A1 LYS 9 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 2hp8A1 GLN 10 H -0.05 0.17 -0.18 -0.55 8.47 7.87 2hp8A1 GLN 10 HA -0.03 0.07 0.42 -0.75 4.36 4.06 2hp8A1 GLN 10 HB2 -0.10 0.09 0.17 -0.04 2.15 2.27 2hp8A1 GLN 10 HB3 -0.09 -0.00 -0.02 -0.04 2.02 1.87 2hp8A1 GLN 10 HG2 -0.05 0.07 -0.05 -0.04 2.40 2.33 2hp8A1 GLN 10 HG3 -0.03 0.00 -0.01 -0.04 2.39 2.31 2hp8A1 GLN 10 HE21 -0.04 -0.05 0.06 -0.04 6.97 6.90 2hp8A1 GLN 10 HE22 -0.02 0.28 0.16 -0.04 7.69 8.07 2hp8A1 ALA 11 H -0.07 0.59 -0.04 -0.55 8.40 8.34 2hp8A1 ALA 11 HA 0.00 -0.00 0.34 -0.75 4.34 3.93 2hp8A1 ALA 11 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 2hp8A1 CYS 12 H -0.01 0.49 -0.34 -0.55 8.50 8.08 2hp8A1 CYS 12 HA 0.01 -0.00 0.50 -0.75 4.58 4.34 2hp8A1 CYS 12 HB2 -0.00 0.25 0.21 -0.04 2.97 3.38 2hp8A1 CYS 12 HB3 0.00 -0.06 0.06 -0.04 2.97 2.94 2hp8A1 GLU 13 H -0.00 0.41 -0.17 -0.55 8.60 8.29 2hp8A1 GLU 13 HA 0.02 -0.02 0.41 -0.75 4.29 3.94 2hp8A1 GLU 13 HB2 0.00 0.13 0.16 -0.04 2.09 2.34 2hp8A1 GLU 13 HB3 0.01 -0.06 0.06 -0.04 1.99 1.96 2hp8A1 GLU 13 HG2 -0.00 0.18 0.09 -0.04 2.34 2.57 2hp8A1 GLU 13 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 2hp8A1 ILE 14 H 0.02 0.47 -0.12 -0.55 8.25 8.07 2hp8A1 ILE 14 HA 0.06 -0.02 0.43 -0.75 4.18 3.90 2hp8A1 ILE 14 HB 0.08 0.13 0.13 -0.04 1.89 2.19 2hp8A1 ILE 14 HG12 0.22 -0.02 -0.08 -0.04 1.49 1.57 2hp8A1 ILE 14 HG13 0.12 -0.05 -0.23 -0.04 1.21 1.01 2hp8A1 ILE 14 HG23 0.12 -0.01 -0.15 -0.04 0.93 0.85 2hp8A1 ILE 14 HD13 -0.01 -0.01 -0.26 -0.04 0.88 0.56 2hp8A1 GLN 15 H 0.04 0.57 -0.14 -0.55 8.47 8.40 2hp8A1 GLN 15 HA 0.04 0.01 0.33 -0.75 4.36 3.99 2hp8A1 GLN 15 HB2 0.02 0.11 0.23 -0.04 2.15 2.47 2hp8A1 GLN 15 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 2hp8A1 GLN 15 HG2 0.03 0.16 0.07 -0.04 2.40 2.61 2hp8A1 GLN 15 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 2hp8A1 GLN 15 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 2hp8A1 GLN 15 HE22 0.01 0.01 -0.04 -0.04 7.69 7.62 2hp8A1 LYS 16 H 0.04 0.70 0.01 -0.55 8.42 8.61 2hp8A1 LYS 16 HA 0.06 0.00 0.38 -0.75 4.32 4.01 2hp8A1 LYS 16 HB2 0.03 0.06 0.10 -0.04 1.87 2.02 2hp8A1 LYS 16 HB3 0.03 -0.03 0.02 -0.04 1.79 1.77 2hp8A1 LYS 16 HG2 0.03 -0.03 0.02 -0.04 1.46 1.43 2hp8A1 LYS 16 HG3 0.03 -0.00 0.07 -0.04 1.46 1.51 2hp8A1 LYS 16 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 2hp8A1 LYS 16 HD3 0.01 0.05 -0.28 -0.04 1.68 1.42 2hp8A1 LYS 16 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2hp8A1 LYS 16 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2hp8A1 CYS 17 H 0.04 0.70 -0.14 -0.55 8.50 8.55 2hp8A1 CYS 17 HA 0.03 -0.00 0.42 -0.75 4.58 4.28 2hp8A1 CYS 17 HB2 0.03 0.01 0.11 -0.04 2.97 3.08 2hp8A1 CYS 17 HB3 0.05 0.14 0.19 -0.04 2.97 3.31 2hp8A1 LEU 18 H 0.08 0.62 -0.32 -0.55 8.37 8.20 2hp8A1 LEU 18 HA 0.11 -0.02 0.18 -0.75 4.35 3.86 2hp8A1 LEU 18 HB2 0.11 0.24 0.18 -0.04 1.64 2.13 2hp8A1 LEU 18 HB3 0.28 -0.02 0.02 -0.04 1.64 1.88 2hp8A1 LEU 18 HG 0.16 -0.17 -0.28 -0.04 1.64 1.31 2hp8A1 LEU 18 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.83 2hp8A1 LEU 18 HD23 0.07 0.01 -0.02 -0.04 0.89 0.91 2hp8A1 GLN 19 H 0.17 0.44 -0.16 -0.55 8.47 8.37 2hp8A1 GLN 19 HA -0.03 -0.03 0.49 -0.75 4.36 4.03 2hp8A1 GLN 19 HB2 0.07 0.07 0.11 -0.04 2.15 2.36 2hp8A1 GLN 19 HB3 0.14 -0.03 0.11 -0.04 2.02 2.20 2hp8A1 GLN 19 HG2 0.15 0.21 0.18 -0.04 2.40 2.90 2hp8A1 GLN 19 HG3 0.11 -0.05 0.02 -0.04 2.39 2.43 2hp8A1 GLN 19 HE21 0.13 0.54 0.13 -0.04 6.97 7.73 2hp8A1 GLN 19 HE22 -0.09 -0.06 -0.01 -0.04 7.69 7.49 2hp8A1 ALA 20 H 0.03 0.64 -0.05 -0.55 8.40 8.47 2hp8A1 ALA 20 HA -0.02 0.00 0.42 -0.75 4.34 3.99 2hp8A1 ALA 20 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 2hp8A1 ASN 21 H -0.02 0.30 -0.67 -0.55 8.53 7.59 2hp8A1 ASN 21 HA -0.03 0.12 0.75 -0.75 4.76 4.84 2hp8A1 ASN 21 HB2 0.02 0.05 -0.00 -0.04 2.88 2.91 2hp8A1 ASN 21 HB3 0.00 -0.11 0.18 -0.04 2.79 2.82 2hp8A1 ASN 21 HD21 0.02 0.59 -0.08 -0.04 7.03 7.52 2hp8A1 ASN 21 HD22 0.01 -0.07 -0.14 -0.04 7.74 7.50 2hp8A1 SER 22 H -0.21 0.40 0.04 -0.55 8.46 8.15 2hp8A1 SER 22 HA -0.69 0.03 0.39 -0.75 4.49 3.47 2hp8A1 SER 22 HB2 -0.12 0.08 0.11 -0.04 3.95 3.98 2hp8A1 SER 22 HB3 -0.22 -0.04 0.20 -0.04 3.93 3.84 2hp8A1 TYR 23 H -0.14 0.68 -0.11 -0.55 8.29 8.17 2hp8A1 TYR 23 HA 0.01 -0.05 0.15 -0.75 4.56 3.92 2hp8A1 TYR 23 HB2 0.00 0.18 -0.09 -0.04 3.06 3.11 2hp8A1 TYR 23 HB3 0.00 -0.04 0.10 -0.04 2.98 3.00 2hp8A1 TYR 23 HD2 0.00 -0.01 -0.27 -0.04 7.15 6.83 2hp8A1 TYR 23 HE2 0.00 -0.02 -0.08 -0.04 6.85 6.72 2hp8A1 MET 24 H 0.03 0.40 -0.61 -0.55 8.47 7.74 2hp8A1 MET 24 HA 0.04 0.33 0.60 -0.75 4.52 4.74 2hp8A1 MET 24 HB2 0.01 0.06 0.25 -0.04 2.15 2.42 2hp8A1 MET 24 HB3 0.01 -0.17 0.15 -0.04 2.03 1.99 2hp8A1 MET 24 HG2 0.01 -0.01 0.03 -0.04 2.63 2.62 2hp8A1 MET 24 HG3 -0.01 0.28 0.04 -0.04 2.56 2.83 2hp8A1 MET 24 HE3 -0.02 -0.01 0.06 -0.04 2.10 2.09 2hp8A1 GLU 25 H 0.05 0.63 0.28 -0.55 8.60 9.01 2hp8A1 GLU 25 HA 0.04 -0.04 0.33 -0.75 4.29 3.87 2hp8A1 GLU 25 HB2 0.03 0.11 0.14 -0.04 2.09 2.33 2hp8A1 GLU 25 HB3 0.02 -0.02 0.04 -0.04 1.99 1.99 2hp8A1 GLU 25 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 2hp8A1 GLU 25 HG3 0.02 -0.04 -0.00 -0.04 2.34 2.28 2hp8A1 SER 26 H 0.02 0.25 -0.47 -0.55 8.46 7.72 2hp8A1 SER 26 HA 0.01 0.18 0.50 -0.75 4.49 4.43 2hp8A1 SER 26 HB2 0.01 -0.07 0.04 -0.04 3.95 3.89 2hp8A1 SER 26 HB3 0.01 0.02 0.02 -0.04 3.93 3.93 2hp8A1 LYS 27 H 0.02 0.31 -0.09 -0.55 8.42 8.10 2hp8A1 LYS 27 HA 0.01 0.07 0.46 -0.75 4.32 4.11 2hp8A1 LYS 27 HB2 0.02 0.10 0.14 -0.04 1.87 2.09 2hp8A1 LYS 27 HB3 0.01 -0.02 0.07 -0.04 1.79 1.81 2hp8A1 LYS 27 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 2hp8A1 LYS 27 HG3 0.01 0.03 0.13 -0.04 1.46 1.59 2hp8A1 LYS 27 HD2 -0.00 0.07 0.09 -0.04 1.69 1.80 2hp8A1 LYS 27 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 2hp8A1 LYS 27 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 2hp8A1 LYS 27 HE3 -0.00 0.02 0.05 -0.04 2.99 3.01 2hp8A1 CYS 28 H 0.03 0.50 -0.10 -0.55 8.50 8.38 2hp8A1 CYS 28 HA 0.04 -0.04 0.41 -0.75 4.58 4.24 2hp8A1 CYS 28 HB2 0.05 0.06 -0.02 -0.04 2.97 3.02 2hp8A1 CYS 28 HB3 0.06 -0.08 0.07 -0.04 2.97 2.98 2hp8A1 GLN 29 H 0.03 0.37 -0.94 -0.55 8.47 7.38 2hp8A1 GLN 29 HA 0.05 -0.00 0.44 -0.75 4.36 4.09 2hp8A1 GLN 29 HB2 0.02 0.14 0.12 -0.04 2.15 2.39 2hp8A1 GLN 29 HB3 0.03 -0.09 0.02 -0.04 2.02 1.93 2hp8A1 GLN 29 HG2 0.02 0.17 0.26 -0.04 2.40 2.81 2hp8A1 GLN 29 HG3 0.01 -0.08 0.11 -0.04 2.39 2.39 2hp8A1 GLN 29 HE21 0.01 0.46 -0.04 -0.04 6.97 7.36 2hp8A1 GLN 29 HE22 -0.01 -0.09 -0.05 -0.04 7.69 7.50 2hp8A1 ALA 30 H 0.03 0.40 -0.24 -0.55 8.40 8.05 2hp8A1 ALA 30 HA 0.03 0.07 0.40 -0.75 4.34 4.09 2hp8A1 ALA 30 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 2hp8A1 VAL 31 H 0.04 0.19 -0.12 -0.55 8.24 7.81 2hp8A1 VAL 31 HA 0.03 0.08 0.39 -0.75 4.13 3.87 2hp8A1 VAL 31 HB 0.03 0.03 0.04 -0.04 2.12 2.18 2hp8A1 VAL 31 HG13 0.05 0.02 -0.00 -0.04 0.97 1.00 2hp8A1 VAL 31 HG23 0.02 0.01 -0.11 -0.04 0.95 0.82 2hp8A1 ILE 32 H 0.09 0.76 -0.11 -0.55 8.25 8.44 2hp8A1 ILE 32 HA 0.32 -0.05 0.46 -0.75 4.18 4.16 2hp8A1 ILE 32 HB 0.11 0.15 0.14 -0.04 1.89 2.25 2hp8A1 ILE 32 HG12 0.23 -0.08 -0.02 -0.04 1.49 1.58 2hp8A1 ILE 32 HG13 0.14 -0.03 -0.00 -0.04 1.21 1.28 2hp8A1 ILE 32 HG23 0.12 -0.00 -0.13 -0.04 0.93 0.87 2hp8A1 ILE 32 HD13 0.04 0.01 -0.18 -0.04 0.88 0.71 2hp8A1 GLN 33 H 0.09 0.64 -0.27 -0.55 8.47 8.39 2hp8A1 GLN 33 HA 0.11 -0.04 0.39 -0.75 4.36 4.07 2hp8A1 GLN 33 HB2 0.05 0.21 0.26 -0.04 2.15 2.63 2hp8A1 GLN 33 HB3 0.04 -0.01 0.02 -0.04 2.02 2.02 2hp8A1 GLN 33 HG2 0.04 -0.01 0.03 -0.04 2.40 2.41 2hp8A1 GLN 33 HG3 0.05 -0.08 0.08 -0.04 2.39 2.40 2hp8A1 GLN 33 HE21 0.06 0.61 0.15 -0.04 6.97 7.74 2hp8A1 GLN 33 HE22 0.05 -0.06 -0.02 -0.04 7.69 7.62 2hp8A1 GLU 34 H 0.03 0.29 -0.49 -0.55 8.60 7.89 2hp8A1 GLU 34 HA -0.00 0.08 0.52 -0.75 4.29 4.14 2hp8A1 GLU 34 HB2 0.00 0.03 0.09 -0.04 2.09 2.18 2hp8A1 GLU 34 HB3 -0.01 0.12 0.16 -0.04 1.99 2.21 2hp8A1 GLU 34 HG2 -0.03 -0.06 -0.12 -0.04 2.34 2.09 2hp8A1 GLU 34 HG3 -0.01 -0.00 0.06 -0.04 2.34 2.35 2hp8A1 LEU 35 H -0.08 0.50 -0.05 -0.55 8.37 8.19 2hp8A1 LEU 35 HA -0.30 -0.02 0.53 -0.75 4.35 3.81 2hp8A1 LEU 35 HB2 -0.45 0.10 0.10 -0.04 1.64 1.35 2hp8A1 LEU 35 HB3 -2.29 -0.01 -0.07 -0.04 1.64 -0.77 2hp8A1 LEU 35 HG -0.23 -0.05 -0.21 -0.04 1.64 1.11 2hp8A1 LEU 35 HD13 -0.25 -0.01 -0.09 -0.04 0.93 0.54 2hp8A1 LEU 35 HD23 -0.33 0.00 0.02 -0.04 0.89 0.54 2hp8A1 ARG 36 H 0.01 0.70 -0.22 -0.55 8.46 8.40 2hp8A1 ARG 36 HA 0.24 -0.02 0.40 -0.75 4.34 4.22 2hp8A1 ARG 36 HB2 0.16 0.13 0.19 -0.04 1.90 2.35 2hp8A1 ARG 36 HB3 0.11 0.03 -0.01 -0.04 1.80 1.89 2hp8A1 ARG 36 HG2 0.15 0.00 -0.03 -0.04 1.67 1.75 2hp8A1 ARG 36 HG3 0.44 -0.07 -0.03 -0.04 1.67 1.97 2hp8A1 ARG 36 HD2 0.33 0.10 -0.40 -0.04 3.22 3.21 2hp8A1 ARG 36 HD3 0.12 0.01 -0.09 -0.04 3.22 3.23 2hp8A1 LYS 37 H 0.02 0.60 -0.05 -0.55 8.42 8.43 2hp8A1 LYS 37 HA 0.02 0.02 0.35 -0.75 4.32 3.96 2hp8A1 LYS 37 HB2 0.00 0.11 0.19 -0.04 1.87 2.13 2hp8A1 LYS 37 HB3 0.00 -0.02 -0.03 -0.04 1.79 1.70 2hp8A1 LYS 37 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 2hp8A1 LYS 37 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 2hp8A1 LYS 37 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 2hp8A1 LYS 37 HD3 0.04 -0.00 0.07 -0.04 1.68 1.74 2hp8A1 LYS 37 HE2 0.03 -0.07 -0.03 -0.04 2.99 2.89 2hp8A1 LYS 37 HE3 0.02 0.05 -0.13 -0.04 2.99 2.89 2hp8A1 CYS 38 H -0.05 0.56 -0.27 -0.55 8.50 8.19 2hp8A1 CYS 38 HA 0.07 0.04 0.47 -0.75 4.58 4.41 2hp8A1 CYS 38 HB2 -0.05 0.09 0.10 -0.04 2.97 3.07 2hp8A1 CYS 38 HB3 -0.14 0.05 0.17 -0.04 2.97 3.02 2hp8A1 CYS 39 H -0.07 0.64 -0.15 -0.55 8.50 8.37 2hp8A1 CYS 39 HA 0.06 -0.09 0.34 -0.75 4.58 4.13 2hp8A1 CYS 39 HB2 -0.10 0.01 0.19 -0.04 2.97 3.03 2hp8A1 CYS 39 HB3 0.06 0.16 0.29 -0.04 2.97 3.45 2hp8A1 ALA 40 H 0.06 0.68 -0.03 -0.55 8.40 8.57 2hp8A1 ALA 40 HA 0.06 0.01 0.35 -0.75 4.34 4.01 2hp8A1 ALA 40 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 2hp8A1 GLN 41 H 0.10 0.33 -0.88 -0.55 8.47 7.48 2hp8A1 GLN 41 HA -0.13 0.03 0.54 -0.75 4.36 4.05 2hp8A1 GLN 41 HB2 -0.02 0.21 0.14 -0.04 2.15 2.45 2hp8A1 GLN 41 HB3 -0.56 -0.05 0.01 -0.04 2.02 1.38 2hp8A1 GLN 41 HG2 -0.16 -0.07 0.05 -0.04 2.40 2.17 2hp8A1 GLN 41 HG3 -0.33 -0.06 0.13 -0.04 2.39 2.08 2hp8A1 GLN 41 HE21 -0.02 0.59 0.07 -0.04 6.97 7.56 2hp8A1 GLN 41 HE22 -0.03 -0.12 -0.03 -0.04 7.69 7.47 2hp8A1 TYR 42 H 0.14 0.42 -0.19 -0.55 8.29 8.11 2hp8A1 TYR 42 HA -0.00 0.16 0.80 -0.75 4.56 4.76 2hp8A1 TYR 42 HB2 -0.01 0.03 -0.10 -0.04 3.06 2.94 2hp8A1 TYR 42 HB3 -0.00 0.01 -0.04 -0.04 2.98 2.91 2hp8A1 TYR 42 HD2 -0.01 0.10 -0.02 -0.04 7.15 7.18 2hp8A1 TYR 42 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 2hp8A1 PRO 43 HA 0.05 0.10 0.68 -0.51 4.44 4.76 2hp8A1 PRO 43 HB2 0.04 -0.02 0.08 -0.04 2.28 2.35 2hp8A1 PRO 43 HB3 0.04 0.07 0.13 -0.04 2.02 2.21 2hp8A1 PRO 43 HG2 0.07 -0.01 0.16 -0.04 2.03 2.21 2hp8A1 PRO 43 HG3 0.05 0.07 0.10 -0.04 2.03 2.21 2hp8A1 PRO 43 HD2 0.20 0.10 0.22 -0.04 3.68 4.16 2hp8A1 PRO 43 HD3 0.07 0.17 0.15 -0.04 3.65 4.00 2hp8A1 LYS 44 H 0.06 0.29 0.17 -0.55 8.42 8.38 2hp8A1 LYS 44 HA 0.06 0.11 0.11 -0.75 4.32 3.85 2hp8A1 LYS 44 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 2hp8A1 LYS 44 HB3 0.05 -0.01 -0.04 -0.04 1.79 1.75 2hp8A1 LYS 44 HG2 0.05 -0.02 0.15 -0.04 1.46 1.59 2hp8A1 LYS 44 HG3 0.05 -0.01 0.04 -0.04 1.46 1.49 2hp8A1 LYS 44 HD2 0.08 -0.10 -0.08 -0.04 1.69 1.55 2hp8A1 LYS 44 HD3 0.08 0.24 0.03 -0.04 1.68 1.99 2hp8A1 LYS 44 HE2 0.05 -0.06 0.03 -0.04 2.99 2.97 2hp8A1 LYS 44 HE3 0.06 -0.05 -0.03 -0.04 2.99 2.93 2hp8A1 GLY 45 H 0.03 0.07 -0.22 -0.55 8.43 7.76 2hp8A1 GLY 45 HA2 0.01 0.05 0.34 -0.51 4.01 3.91 2hp8A1 GLY 45 HA3 0.01 0.00 0.28 -0.51 4.01 3.80 2hp8A1 ARG 46 H 0.02 0.61 -0.33 -0.55 8.46 8.21 2hp8A1 ARG 46 HA -0.02 -0.02 0.42 -0.75 4.34 3.97 2hp8A1 ARG 46 HB2 0.06 0.04 0.10 -0.04 1.90 2.05 2hp8A1 ARG 46 HB3 -0.02 -0.03 -0.10 -0.04 1.80 1.61 2hp8A1 ARG 46 HG2 -0.31 -0.04 -0.05 -0.04 1.67 1.23 2hp8A1 ARG 46 HG3 -0.25 -0.06 -0.21 -0.04 1.67 1.11 2hp8A1 ARG 46 HD2 -0.00 0.02 0.10 -0.04 3.22 3.29 2hp8A1 ARG 46 HD3 0.12 -0.01 0.05 -0.04 3.22 3.35 2hp8A1 SER 47 H -0.04 0.51 -0.20 -0.55 8.46 8.19 2hp8A1 SER 47 HA -0.08 0.26 0.94 -0.75 4.49 4.86 2hp8A1 SER 47 HB2 -0.20 0.04 -0.01 -0.04 3.95 3.74 2hp8A1 SER 47 HB3 -0.15 0.12 -0.02 -0.04 3.93 3.84 2hp8A1 VAL 48 H -0.04 0.18 0.19 -0.55 8.24 8.03 2hp8A1 VAL 48 HA -0.00 0.20 0.46 -0.75 4.13 4.04 2hp8A1 VAL 48 HB -0.01 -0.12 0.14 -0.04 2.12 2.09 2hp8A1 VAL 48 HG13 0.00 0.01 -0.05 -0.04 0.97 0.88 2hp8A1 VAL 48 HG23 -0.02 0.07 0.00 -0.04 0.95 0.96 2hp8A1 VAL 49 H -0.02 0.10 0.03 -0.55 8.24 7.80 2hp8A1 VAL 49 HA 0.05 0.15 0.33 -0.75 4.13 3.91 2hp8A1 VAL 49 HB 0.03 0.06 0.01 -0.04 2.12 2.19 2hp8A1 VAL 49 HG13 -0.01 0.02 0.04 -0.04 0.97 0.99 2hp8A1 VAL 49 HG23 -0.07 0.02 -0.29 -0.04 0.95 0.56 2hp8A1 CYS 50 H -0.02 0.04 -0.38 -0.55 8.50 7.58 2hp8A1 CYS 50 HA 0.09 0.05 0.42 -0.75 4.58 4.39 2hp8A1 CYS 50 HB2 -0.06 -0.05 0.06 -0.04 2.97 2.88 2hp8A1 CYS 50 HB3 -0.03 0.12 0.08 -0.04 2.97 3.10 2hp8A1 SER 51 H 0.03 0.42 -0.30 -0.55 8.46 8.06 2hp8A1 SER 51 HA 0.05 -0.02 0.43 -0.75 4.49 4.19 2hp8A1 SER 51 HB2 0.02 0.11 0.18 -0.04 3.95 4.21 2hp8A1 SER 51 HB3 0.02 -0.08 0.08 -0.04 3.93 3.91 2hp8A1 GLY 52 H 0.08 0.27 -0.52 -0.55 8.43 7.72 2hp8A1 GLY 52 HA2 0.02 0.07 0.61 -0.51 4.01 4.20 2hp8A1 GLY 52 HA3 0.07 0.05 0.30 -0.51 4.01 3.92 2hp8A1 PHE 53 H 0.24 0.31 -0.27 -0.55 8.34 8.07 2hp8A1 PHE 53 HA 0.00 0.04 0.29 -0.75 4.62 4.20 2hp8A1 PHE 53 HB2 0.00 0.08 0.25 -0.04 3.15 3.44 2hp8A1 PHE 53 HB3 0.01 0.04 0.08 -0.04 3.06 3.15 2hp8A1 PHE 53 HD2 0.01 0.06 -0.13 -0.04 7.28 7.17 2hp8A1 PHE 53 HE2 0.01 0.04 -0.07 -0.04 7.38 7.32 2hp8A1 PHE 53 HZ 0.01 -0.04 0.06 -0.04 7.32 7.31 2hp8A1 GLU 54 H 0.15 0.55 0.10 -0.55 8.60 8.85 2hp8A1 GLU 54 HA 0.04 0.06 0.57 -0.75 4.29 4.20 2hp8A1 GLU 54 HB2 0.05 0.08 0.11 -0.04 2.09 2.30 2hp8A1 GLU 54 HB3 0.03 0.01 0.08 -0.04 1.99 2.08 2hp8A1 GLU 54 HG2 0.14 -0.04 0.02 -0.04 2.34 2.41 2hp8A1 GLU 54 HG3 0.08 0.02 0.02 -0.04 2.34 2.42 2hp8A1 LYS 55 H -0.01 0.19 -0.63 -0.55 8.42 7.41 2hp8A1 LYS 55 HA -0.03 0.07 0.59 -0.75 4.32 4.20 2hp8A1 LYS 55 HB2 -0.04 0.18 0.08 -0.04 1.87 2.05 2hp8A1 LYS 55 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.73 2hp8A1 LYS 55 HG2 0.00 0.18 0.05 -0.04 1.46 1.65 2hp8A1 LYS 55 HG3 -0.01 0.00 0.06 -0.04 1.46 1.47 2hp8A1 LYS 55 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 2hp8A1 LYS 55 HD3 -0.00 -0.07 -0.14 -0.04 1.68 1.43 2hp8A1 LYS 55 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2hp8A1 LYS 55 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 2hp8A1 GLU 56 H -0.16 0.48 0.03 -0.55 8.60 8.40 2hp8A1 GLU 56 HA -0.15 0.01 0.47 -0.75 4.29 3.87 2hp8A1 GLU 56 HB2 -0.33 0.09 0.13 -0.04 2.09 1.94 2hp8A1 GLU 56 HB3 -0.76 0.08 0.15 -0.04 1.99 1.41 2hp8A1 GLU 56 HG2 -0.20 -0.04 0.05 -0.04 2.34 2.11 2hp8A1 GLU 56 HG3 -0.23 -0.01 0.00 -0.04 2.34 2.07 2hp8A1 GLU 57 H -0.20 0.74 -0.12 -0.55 8.60 8.47 2hp8A1 GLU 57 HA -0.09 0.02 0.40 -0.75 4.29 3.86 2hp8A1 GLU 57 HB2 -0.03 0.08 0.18 -0.04 2.09 2.28 2hp8A1 GLU 57 HB3 -0.01 -0.01 -0.00 -0.04 1.99 1.93 2hp8A1 GLU 57 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.29 2hp8A1 GLU 57 HG3 -0.10 0.05 -0.01 -0.04 2.34 2.24 2hp8A1 GLU 58 H -0.05 0.44 -0.22 -0.55 8.60 8.23 2hp8A1 GLU 58 HA -0.02 0.01 0.47 -0.75 4.29 3.99 2hp8A1 GLU 58 HB2 -0.02 0.01 0.15 -0.04 2.09 2.18 2hp8A1 GLU 58 HB3 -0.03 0.12 0.23 -0.04 1.99 2.27 2hp8A1 GLU 58 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.28 2hp8A1 GLU 58 HG3 -0.02 0.02 -0.17 -0.04 2.34 2.12 2hp8A1 GLU 59 H -0.06 0.66 -0.16 -0.55 8.60 8.50 2hp8A1 GLU 59 HA -0.03 -0.01 0.37 -0.75 4.29 3.86 2hp8A1 GLU 59 HB2 -0.05 0.02 0.11 -0.04 2.09 2.13 2hp8A1 GLU 59 HB3 -0.07 0.12 0.21 -0.04 1.99 2.21 2hp8A1 GLU 59 HG2 -0.04 -0.00 -0.16 -0.04 2.34 2.10 2hp8A1 GLU 59 HG3 -0.03 -0.03 0.03 -0.04 2.34 2.26 2hp8A1 ASN 60 H -0.06 0.69 -0.12 -0.55 8.53 8.49 2hp8A1 ASN 60 HA -0.03 0.02 0.35 -0.75 4.76 4.34 2hp8A1 ASN 60 HB2 -0.05 0.11 0.14 -0.04 2.88 3.04 2hp8A1 ASN 60 HB3 -0.03 -0.04 -0.01 -0.04 2.79 2.67 2hp8A1 ASN 60 HD21 -0.10 0.54 0.13 -0.04 7.03 7.56 2hp8A1 ASN 60 HD22 -0.09 -0.11 -0.04 -0.04 7.74 7.46 2hp8A1 LEU 61 H -0.03 0.40 -0.38 -0.55 8.37 7.82 2hp8A1 LEU 61 HA -0.01 0.03 0.55 -0.75 4.35 4.16 2hp8A1 LEU 61 HB2 -0.01 0.10 0.22 -0.04 1.64 1.90 2hp8A1 LEU 61 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.57 2hp8A1 LEU 61 HG -0.01 0.06 -0.01 -0.04 1.64 1.63 2hp8A1 LEU 61 HD13 -0.00 -0.03 -0.12 -0.04 0.93 0.73 2hp8A1 LEU 61 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 2hp8A1 THR 62 H -0.02 0.72 0.08 -0.55 8.28 8.52 2hp8A1 THR 62 HA -0.01 0.01 0.51 -0.75 4.39 4.15 2hp8A1 THR 62 HB -0.02 0.20 0.19 -0.04 4.32 4.65 2hp8A1 THR 62 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.13 2hp8A1 ARG 63 H -0.02 0.58 -0.16 -0.55 8.46 8.31 2hp8A1 ARG 63 HA -0.01 0.00 0.40 -0.75 4.34 3.98 2hp8A1 ARG 63 HB2 -0.02 0.09 0.09 -0.04 1.90 2.02 2hp8A1 ARG 63 HB3 -0.01 0.16 0.09 -0.04 1.80 2.00 2hp8A1 ARG 63 HG2 -0.01 -0.07 0.01 -0.04 1.67 1.56 2hp8A1 ARG 63 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.59 2hp8A1 ARG 63 HD2 -0.01 -0.18 -0.27 -0.04 3.22 2.73 2hp8A1 ARG 63 HD3 -0.01 -0.00 -0.13 -0.04 3.22 3.03 2hp8A1 LYS 64 H -0.01 0.17 -0.66 -0.55 8.42 7.36 2hp8A1 LYS 64 HA -0.00 0.05 0.34 -0.75 4.32 3.95 2hp8A1 LYS 64 HB2 -0.00 0.14 -0.20 -0.04 1.87 1.77 2hp8A1 LYS 64 HB3 -0.00 -0.01 -0.08 -0.04 1.79 1.65 2hp8A1 LYS 64 HG2 -0.00 -0.07 0.05 -0.04 1.46 1.39 2hp8A1 LYS 64 HG3 -0.00 -0.08 0.16 -0.04 1.46 1.50 2hp8A1 LYS 64 HD2 -0.00 -0.11 0.05 -0.04 1.69 1.59 2hp8A1 LYS 64 HD3 -0.00 0.14 0.13 -0.04 1.68 1.91 2hp8A1 LYS 64 HE2 -0.00 -0.08 0.03 -0.04 2.99 2.89 2hp8A1 LYS 64 HE3 -0.00 -0.09 0.02 -0.04 2.99 2.88 2hp8A1 SER 65 H -0.01 0.35 -0.24 -0.55 8.46 8.02 2hp8A1 SER 65 HA -0.00 0.06 0.65 -0.75 4.49 4.44 2hp8A1 SER 65 HB2 0.00 -0.13 0.03 -0.04 3.95 3.81 2hp8A1 SER 65 HB3 -0.00 0.18 -0.17 -0.04 3.93 3.90 2hp8A1 ALA 66 H 0.00 0.16 0.09 -0.55 8.40 8.11 2hp8A1 ALA 66 HA 0.00 0.18 0.63 -0.75 4.34 4.39 2hp8A1 ALA 66 HB3 0.01 0.01 0.15 -0.04 1.41 1.53 2hp8A1 SER 67 H -0.00 0.21 -0.98 -0.55 8.46 7.15 2hp8A1 SER 67 HA 0.00 0.06 0.40 -0.75 4.49 4.20 2hp8A1 SER 67 HB2 -0.00 0.12 -0.05 -0.04 3.95 3.98 2hp8A1 SER 67 HB3 0.00 -0.09 0.09 -0.04 3.93 3.90 2hp8A1 LYS 68 H 0.01 0.15 0.03 -0.55 8.42 8.06 2hp8A1 LYS 68 HA 0.01 0.07 0.19 -0.75 4.32 3.84 2hp8A1 LYS 68 HB2 0.00 0.01 -0.03 -0.04 1.87 1.82 2hp8A1 LYS 68 HB3 0.00 0.15 -0.09 -0.04 1.79 1.81 2hp8A1 LYS 68 HG2 0.02 -0.07 0.13 -0.04 1.46 1.51 2hp8A1 LYS 68 HG3 0.02 0.02 0.08 -0.04 1.46 1.54 2hp8A1 LYS 68 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.65 2hp8A1 LYS 68 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.64 2hp8A1 LYS 68 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 2hp8A1 LYS 68 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94