============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 1 0.900 -5.681 7.544 -9.093 -99.200 -91.000 TYR 25 0.840 7.779 9.399 6.488 -99.200 -91.000 PHE 39 1.000 5.949 8.826 -6.572 -99.200 -91.000 TYR 49 0.840 2.540 -1.729 -5.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o8kA9 HIS 14 HA 0.00 -0.01 0.07 -0.75 4.63 3.95 2o8kA9 HIS 14 HB2 -0.01 -0.11 0.17 -0.04 3.26 3.27 2o8kA9 HIS 14 HB3 0.00 0.11 0.04 -0.04 3.20 3.31 2o8kA9 HIS 14 HD2 -0.00 -0.02 0.03 -0.04 6.97 6.93 2o8kA9 HIS 14 HE1 -0.00 -0.03 0.02 -0.04 7.75 7.69 2o8kA9 MET 15 H -0.00 0.18 0.01 -0.55 8.47 8.11 2o8kA9 MET 15 HA 0.04 0.09 0.66 -0.75 4.52 4.56 2o8kA9 MET 15 HB2 -0.00 -0.01 0.10 -0.04 2.15 2.20 2o8kA9 MET 15 HB3 0.01 -0.03 0.22 -0.04 2.03 2.18 2o8kA9 MET 15 HG2 0.03 0.15 0.04 -0.04 2.63 2.80 2o8kA9 MET 15 HG3 0.02 -0.02 0.05 -0.04 2.56 2.57 2o8kA9 MET 15 HE3 0.01 -0.00 0.05 -0.04 2.10 2.11 2o8kA9 LEU 16 H 0.07 0.38 -0.10 -0.55 8.37 8.17 2o8kA9 LEU 16 HA 0.07 0.06 0.28 -0.75 4.35 4.01 2o8kA9 LEU 16 HB2 0.07 0.06 0.08 -0.04 1.64 1.81 2o8kA9 LEU 16 HB3 0.11 -0.34 0.12 -0.04 1.64 1.50 2o8kA9 LEU 16 HG 0.11 0.16 -0.05 -0.04 1.64 1.82 2o8kA9 LEU 16 HD13 0.18 -0.08 -0.03 -0.04 0.93 0.96 2o8kA9 LEU 16 HD23 0.17 -0.02 0.04 -0.04 0.89 1.04 2o8kA9 THR 17 H 0.09 -0.02 0.15 -0.55 8.28 7.94 2o8kA9 THR 17 HA 0.05 0.27 0.48 -0.75 4.39 4.44 2o8kA9 THR 17 HB 0.04 -0.06 0.23 -0.04 4.32 4.49 2o8kA9 THR 17 HG23 0.05 0.05 0.06 -0.04 1.22 1.34 2o8kA9 GLN 18 H 0.04 0.17 0.14 -0.55 8.47 8.27 2o8kA9 GLN 18 HA 0.04 0.17 0.41 -0.75 4.36 4.23 2o8kA9 GLN 18 HB2 0.01 0.06 0.07 -0.04 2.15 2.25 2o8kA9 GLN 18 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 2o8kA9 GLN 18 HG2 0.03 -0.12 0.09 -0.04 2.40 2.36 2o8kA9 GLN 18 HG3 0.02 0.01 -0.19 -0.04 2.39 2.19 2o8kA9 GLN 18 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.85 2o8kA9 GLN 18 HE22 0.01 0.04 -0.02 -0.04 7.69 7.68 2o8kA9 GLY 19 H 0.07 -0.03 -0.38 -0.55 8.43 7.54 2o8kA9 GLY 19 HA2 0.17 0.12 0.36 -0.51 4.01 4.14 2o8kA9 GLY 19 HA3 0.05 0.12 0.38 -0.51 4.01 4.05 2o8kA9 GLU 20 H 0.11 0.24 -0.04 -0.55 8.60 8.36 2o8kA9 GLU 20 HA 0.12 0.16 0.37 -0.75 4.29 4.20 2o8kA9 GLU 20 HB2 0.14 -0.28 0.20 -0.04 2.09 2.11 2o8kA9 GLU 20 HB3 0.35 0.13 -0.02 -0.04 1.99 2.41 2o8kA9 GLU 20 HG2 0.33 0.08 0.08 -0.04 2.34 2.80 2o8kA9 GLU 20 HG3 0.13 -0.03 0.07 -0.04 2.34 2.48 2o8kA9 LEU 21 H 0.04 -0.08 -0.51 -0.55 8.37 7.27 2o8kA9 LEU 21 HA -0.58 0.27 0.86 -0.75 4.35 4.14 2o8kA9 LEU 21 HB2 -0.25 0.00 0.03 -0.04 1.64 1.38 2o8kA9 LEU 21 HB3 -0.12 0.07 -0.08 -0.04 1.64 1.47 2o8kA9 LEU 21 HG 0.05 -0.14 -0.07 -0.04 1.64 1.44 2o8kA9 LEU 21 HD13 -0.32 0.00 -0.28 -0.04 0.93 0.29 2o8kA9 LEU 21 HD23 -0.26 0.02 -0.05 -0.04 0.89 0.57 2o8kA9 MET 22 H 0.11 -0.09 -0.17 -0.55 8.47 7.77 2o8kA9 MET 22 HA 0.18 0.09 0.44 -0.75 4.52 4.48 2o8kA9 MET 22 HB2 -0.01 0.08 0.12 -0.04 2.15 2.30 2o8kA9 MET 22 HB3 0.07 -0.07 0.25 -0.04 2.03 2.24 2o8kA9 MET 22 HG2 -0.02 0.00 -0.13 -0.04 2.63 2.44 2o8kA9 MET 22 HG3 -0.03 -0.04 -0.27 -0.04 2.56 2.18 2o8kA9 MET 22 HE3 -0.05 0.01 -0.03 -0.04 2.10 2.00 2o8kA9 LYS 23 H -0.00 0.40 -0.01 -0.55 8.42 8.26 2o8kA9 LYS 23 HA -0.02 0.10 0.39 -0.75 4.32 4.04 2o8kA9 LYS 23 HB2 -0.01 0.04 0.13 -0.04 1.87 1.99 2o8kA9 LYS 23 HB3 -0.01 0.01 0.06 -0.04 1.79 1.82 2o8kA9 LYS 23 HG2 -0.01 0.06 -0.07 -0.04 1.46 1.40 2o8kA9 LYS 23 HG3 0.01 0.01 -0.13 -0.04 1.46 1.31 2o8kA9 LYS 23 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 2o8kA9 LYS 23 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.60 2o8kA9 LYS 23 HE2 0.05 -0.06 -0.35 -0.04 2.99 2.59 2o8kA9 LYS 23 HE3 0.04 0.04 -0.09 -0.04 2.99 2.93 2o8kA9 LEU 24 H -0.09 0.10 -1.62 -0.55 8.37 6.22 2o8kA9 LEU 24 HA -0.10 0.22 0.82 -0.75 4.35 4.54 2o8kA9 LEU 24 HB2 -0.40 0.05 0.02 -0.04 1.64 1.27 2o8kA9 LEU 24 HB3 -0.38 -0.02 -0.07 -0.04 1.64 1.12 2o8kA9 LEU 24 HG -0.69 0.19 0.05 -0.04 1.64 1.14 2o8kA9 LEU 24 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 2o8kA9 LEU 24 HD23 -0.07 -0.04 -0.61 -0.04 0.89 0.12 2o8kA9 ILE 25 H -0.12 0.58 0.12 -0.55 8.25 8.28 2o8kA9 ILE 25 HA -0.12 0.02 0.34 -0.75 4.18 3.68 2o8kA9 ILE 25 HB -0.02 -0.00 -0.04 -0.04 1.89 1.78 2o8kA9 ILE 25 HG12 -0.02 0.23 0.36 -0.04 1.49 2.02 2o8kA9 ILE 25 HG13 -0.02 -0.23 0.19 -0.04 1.21 1.11 2o8kA9 ILE 25 HG23 -0.06 -0.01 0.04 -0.04 0.93 0.86 2o8kA9 ILE 25 HD13 0.04 -0.03 -0.04 -0.04 0.88 0.81 2o8kA9 LYS 26 H -0.03 0.24 -0.23 -0.55 8.42 7.84 2o8kA9 LYS 26 HA -0.01 0.09 0.48 -0.75 4.32 4.13 2o8kA9 LYS 26 HB2 -0.01 0.09 -0.13 -0.04 1.87 1.78 2o8kA9 LYS 26 HB3 -0.00 0.01 -0.01 -0.04 1.79 1.74 2o8kA9 LYS 26 HG2 -0.01 0.02 0.00 -0.04 1.46 1.42 2o8kA9 LYS 26 HG3 -0.02 -0.16 -0.09 -0.04 1.46 1.14 2o8kA9 LYS 26 HD2 -0.02 0.00 -0.08 -0.04 1.69 1.55 2o8kA9 LYS 26 HD3 -0.01 0.05 -0.14 -0.04 1.68 1.54 2o8kA9 LYS 26 HE2 -0.01 0.01 -0.11 -0.04 2.99 2.85 2o8kA9 LYS 26 HE3 -0.01 -0.07 -0.12 -0.04 2.99 2.75 2o8kA9 GLU 27 H -0.04 0.01 -0.51 -0.55 8.60 7.52 2o8kA9 GLU 27 HA -0.01 0.10 0.39 -0.75 4.29 4.01 2o8kA9 GLU 27 HB2 -0.02 0.08 0.06 -0.04 2.09 2.17 2o8kA9 GLU 27 HB3 -0.03 -0.02 0.16 -0.04 1.99 2.06 2o8kA9 GLU 27 HG2 -0.00 -0.02 -0.14 -0.04 2.34 2.14 2o8kA9 GLU 27 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.30 2o8kA9 ILE 28 H -0.06 1.15 -0.05 -0.55 8.25 8.75 2o8kA9 ILE 28 HA -0.03 0.13 0.53 -0.75 4.18 4.06 2o8kA9 ILE 28 HB -0.10 -0.02 -0.03 -0.04 1.89 1.70 2o8kA9 ILE 28 HG12 -0.16 -0.15 -0.32 -0.04 1.49 0.82 2o8kA9 ILE 28 HG13 -0.12 0.04 0.10 -0.04 1.21 1.19 2o8kA9 ILE 28 HG23 -0.07 -0.02 -0.04 -0.04 0.93 0.76 2o8kA9 ILE 28 HD13 -0.29 -0.03 -0.21 -0.04 0.88 0.31 2o8kA9 VAL 29 H -0.05 0.42 -0.20 -0.55 8.24 7.85 2o8kA9 VAL 29 HA 0.03 0.02 0.45 -0.75 4.13 3.88 2o8kA9 VAL 29 HB 0.02 0.08 0.20 -0.04 2.12 2.38 2o8kA9 VAL 29 HG13 0.16 -0.02 -0.02 -0.04 0.97 1.05 2o8kA9 VAL 29 HG23 -0.03 -0.10 0.05 -0.04 0.95 0.83 2o8kA9 GLU 30 H 0.01 0.36 -0.47 -0.55 8.60 7.95 2o8kA9 GLU 30 HA 0.04 0.08 0.51 -0.75 4.29 4.16 2o8kA9 GLU 30 HB2 0.01 0.14 0.08 -0.04 2.09 2.28 2o8kA9 GLU 30 HB3 0.01 -0.05 0.08 -0.04 1.99 1.99 2o8kA9 GLU 30 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 2o8kA9 GLU 30 HG3 0.01 -0.07 -0.01 -0.04 2.34 2.23 2o8kA9 ASN 31 H 0.02 0.06 -0.80 -0.55 8.53 7.27 2o8kA9 ASN 31 HA 0.02 0.15 0.77 -0.75 4.76 4.94 2o8kA9 ASN 31 HB2 0.00 0.14 0.22 -0.04 2.88 3.19 2o8kA9 ASN 31 HB3 0.01 -0.07 0.00 -0.04 2.79 2.70 2o8kA9 ASN 31 HD21 0.00 0.36 0.05 -0.04 7.03 7.39 2o8kA9 ASN 31 HD22 0.01 -0.11 -0.01 -0.04 7.74 7.58 2o8kA9 GLU 32 H 0.07 0.11 -0.36 -0.55 8.60 7.87 2o8kA9 GLU 32 HA 0.07 0.12 0.62 -0.75 4.29 4.35 2o8kA9 GLU 32 HB2 0.27 0.05 0.17 -0.04 2.09 2.55 2o8kA9 GLU 32 HB3 0.26 -0.02 0.12 -0.04 1.99 2.31 2o8kA9 GLU 32 HG2 0.01 0.17 0.01 -0.04 2.34 2.49 2o8kA9 GLU 32 HG3 -0.03 -0.10 -0.02 -0.04 2.34 2.15 2o8kA9 ASP 33 H 0.19 0.19 0.01 -0.55 8.40 8.24 2o8kA9 ASP 33 HA 0.03 0.18 0.92 -0.75 4.63 5.01 2o8kA9 ASP 33 HB2 -0.03 0.13 0.15 -0.04 2.71 2.92 2o8kA9 ASP 33 HB3 -0.02 -0.07 -0.01 -0.04 2.70 2.55 2o8kA9 LYS 34 H 0.03 0.28 -0.06 -0.55 8.42 8.11 2o8kA9 LYS 34 HA 0.03 0.13 0.33 -0.75 4.32 4.06 2o8kA9 LYS 34 HB2 0.01 -0.04 0.06 -0.04 1.87 1.86 2o8kA9 LYS 34 HB3 0.01 0.04 -0.02 -0.04 1.79 1.78 2o8kA9 LYS 34 HG2 0.03 -0.02 0.01 -0.04 1.46 1.44 2o8kA9 LYS 34 HG3 0.03 0.05 -0.09 -0.04 1.46 1.41 2o8kA9 LYS 34 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 2o8kA9 LYS 34 HD3 0.02 0.07 0.04 -0.04 1.68 1.76 2o8kA9 LYS 34 HE2 0.02 0.08 -0.01 -0.04 2.99 3.03 2o8kA9 LYS 34 HE3 0.01 -0.06 0.00 -0.04 2.99 2.90 2o8kA9 ARG 35 H -0.00 0.06 -0.21 -0.55 8.46 7.76 2o8kA9 ARG 35 HA -0.01 0.11 0.36 -0.75 4.34 4.04 2o8kA9 ARG 35 HB2 -0.01 0.02 0.10 -0.04 1.90 1.97 2o8kA9 ARG 35 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.79 2o8kA9 ARG 35 HG2 -0.02 -0.02 -0.27 -0.04 1.67 1.31 2o8kA9 ARG 35 HG3 -0.02 0.01 -0.25 -0.04 1.67 1.37 2o8kA9 ARG 35 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.14 2o8kA9 ARG 35 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.11 2o8kA9 LYS 36 H -0.04 0.27 -1.17 -0.55 8.42 6.93 2o8kA9 LYS 36 HA -0.07 0.06 0.57 -0.75 4.32 4.12 2o8kA9 LYS 36 HB2 -0.08 -0.13 -0.17 -0.04 1.87 1.45 2o8kA9 LYS 36 HB3 -0.16 -0.01 0.16 -0.04 1.79 1.73 2o8kA9 LYS 36 HG2 -0.08 -0.02 0.10 -0.04 1.46 1.42 2o8kA9 LYS 36 HG3 -0.05 0.24 0.02 -0.04 1.46 1.63 2o8kA9 LYS 36 HD2 -0.08 -0.03 0.00 -0.04 1.69 1.54 2o8kA9 LYS 36 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.56 2o8kA9 LYS 36 HE2 -0.04 0.02 -0.14 -0.04 2.99 2.78 2o8kA9 LYS 36 HE3 -0.05 -0.03 -0.05 -0.04 2.99 2.82 2o8kA9 PRO 37 HA 0.03 0.12 0.40 -0.51 4.44 4.47 2o8kA9 PRO 37 HB2 0.02 0.02 -0.05 -0.04 2.28 2.22 2o8kA9 PRO 37 HB3 0.07 -0.05 0.15 -0.04 2.02 2.14 2o8kA9 PRO 37 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 2o8kA9 PRO 37 HG3 0.01 0.13 0.13 -0.04 2.03 2.26 2o8kA9 PRO 37 HD2 -0.05 0.02 0.09 -0.04 3.68 3.70 2o8kA9 PRO 37 HD3 -0.03 0.28 -0.07 -0.04 3.65 3.78 2o8kA9 TYR 38 H 0.28 0.06 0.12 -0.55 8.29 8.20 2o8kA9 TYR 38 HA -0.00 0.28 0.86 -0.75 4.56 4.95 2o8kA9 TYR 38 HB2 -0.01 -0.02 -0.02 -0.04 3.06 2.97 2o8kA9 TYR 38 HB3 -0.01 -0.22 0.09 -0.04 2.98 2.81 2o8kA9 TYR 38 HD2 -0.00 -0.09 -0.02 -0.04 7.15 7.00 2o8kA9 TYR 38 HE2 0.00 0.01 0.00 -0.04 6.85 6.82 2o8kA9 SER 39 H 0.16 0.11 0.17 -0.55 8.46 8.35 2o8kA9 SER 39 HA 0.05 0.31 0.92 -0.75 4.49 5.02 2o8kA9 SER 39 HB2 0.02 -0.05 0.06 -0.04 3.95 3.94 2o8kA9 SER 39 HB3 0.02 0.21 0.00 -0.04 3.93 4.12 2o8kA9 ASP 40 H 0.03 0.32 0.12 -0.55 8.40 8.32 2o8kA9 ASP 40 HA 0.00 0.08 0.25 -0.75 4.63 4.21 2o8kA9 ASP 40 HB2 -0.00 0.05 -0.01 -0.04 2.71 2.71 2o8kA9 ASP 40 HB3 0.01 0.13 0.10 -0.04 2.70 2.90 2o8kA9 GLN 41 H 0.01 0.06 -0.47 -0.55 8.47 7.53 2o8kA9 GLN 41 HA -0.00 0.02 0.47 -0.75 4.36 4.09 2o8kA9 GLN 41 HB2 0.01 0.03 0.09 -0.04 2.15 2.23 2o8kA9 GLN 41 HB3 0.02 -0.03 0.11 -0.04 2.02 2.07 2o8kA9 GLN 41 HG2 0.01 0.06 -0.02 -0.04 2.40 2.40 2o8kA9 GLN 41 HG3 0.01 0.03 -0.31 -0.04 2.39 2.09 2o8kA9 GLN 41 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.85 2o8kA9 GLN 41 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 2o8kA9 GLU 42 H 0.04 0.17 0.13 -0.55 8.60 8.40 2o8kA9 GLU 42 HA 0.05 0.10 0.46 -0.75 4.29 4.15 2o8kA9 GLU 42 HB2 0.16 -0.37 0.27 -0.04 2.09 2.11 2o8kA9 GLU 42 HB3 0.20 0.09 0.07 -0.04 1.99 2.32 2o8kA9 GLU 42 HG2 0.05 -0.07 0.13 -0.04 2.34 2.41 2o8kA9 GLU 42 HG3 0.06 0.10 0.09 -0.04 2.34 2.54 2o8kA9 ILE 43 H 0.05 0.47 -0.28 -0.55 8.25 7.94 2o8kA9 ILE 43 HA -0.12 0.07 0.33 -0.75 4.18 3.71 2o8kA9 ILE 43 HB -0.04 0.07 -0.13 -0.04 1.89 1.74 2o8kA9 ILE 43 HG12 0.09 -0.14 -0.20 -0.04 1.49 1.20 2o8kA9 ILE 43 HG13 0.03 -0.05 -0.85 -0.04 1.21 0.29 2o8kA9 ILE 43 HG23 -0.14 0.00 -0.03 -0.04 0.93 0.72 2o8kA9 ILE 43 HD13 0.03 0.04 -0.24 -0.04 0.88 0.67 2o8kA9 ALA 44 H -0.02 0.47 -0.35 -0.55 8.40 7.95 2o8kA9 ALA 44 HA -0.04 -0.01 0.31 -0.75 4.34 3.84 2o8kA9 ALA 44 HB3 -0.04 0.02 -0.06 -0.04 1.41 1.29 2o8kA9 ASN 45 H -0.00 0.37 -0.33 -0.55 8.53 8.02 2o8kA9 ASN 45 HA -0.00 0.06 0.48 -0.75 4.76 4.55 2o8kA9 ASN 45 HB2 0.01 -0.00 0.12 -0.04 2.88 2.97 2o8kA9 ASN 45 HB3 0.02 0.11 0.25 -0.04 2.79 3.13 2o8kA9 ASN 45 HD21 0.03 -0.01 -0.01 -0.04 7.03 6.99 2o8kA9 ASN 45 HD22 0.02 0.01 -0.06 -0.04 7.74 7.67 2o8kA9 ILE 46 H -0.00 0.62 0.06 -0.55 8.25 8.38 2o8kA9 ILE 46 HA 0.01 0.09 0.42 -0.75 4.18 3.95 2o8kA9 ILE 46 HB -0.09 0.02 0.07 -0.04 1.89 1.85 2o8kA9 ILE 46 HG12 0.03 0.02 0.02 -0.04 1.49 1.51 2o8kA9 ILE 46 HG13 0.03 -0.03 0.09 -0.04 1.21 1.25 2o8kA9 ILE 46 HG23 -0.03 -0.00 -0.02 -0.04 0.93 0.84 2o8kA9 ILE 46 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.65 2o8kA9 LEU 47 H -0.01 0.55 -0.25 -0.55 8.37 8.11 2o8kA9 LEU 47 HA 0.24 0.03 0.42 -0.75 4.35 4.29 2o8kA9 LEU 47 HB2 -0.01 0.24 0.16 -0.04 1.64 1.99 2o8kA9 LEU 47 HB3 0.11 -0.16 -0.02 -0.04 1.64 1.53 2o8kA9 LEU 47 HG -0.35 -0.05 0.04 -0.04 1.64 1.24 2o8kA9 LEU 47 HD13 -0.09 0.02 -0.02 -0.04 0.93 0.79 2o8kA9 LEU 47 HD23 -0.19 -0.03 -0.12 -0.04 0.89 0.52 2o8kA9 LYS 48 H 0.03 0.42 -0.58 -0.55 8.42 7.74 2o8kA9 LYS 48 HA 0.03 -0.26 0.59 -0.75 4.32 3.93 2o8kA9 LYS 48 HB2 -0.02 -0.09 0.13 -0.04 1.87 1.85 2o8kA9 LYS 48 HB3 -0.01 0.31 0.21 -0.04 1.79 2.26 2o8kA9 LYS 48 HG2 0.00 0.26 -0.16 -0.04 1.46 1.52 2o8kA9 LYS 48 HG3 -0.00 -0.07 -0.17 -0.04 1.46 1.18 2o8kA9 LYS 48 HD2 -0.01 -0.01 0.08 -0.04 1.69 1.71 2o8kA9 LYS 48 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.60 2o8kA9 LYS 48 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2o8kA9 LYS 48 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2o8kA9 GLU 49 H 0.03 0.38 -0.55 -0.55 8.60 7.91 2o8kA9 GLU 49 HA -0.01 0.12 0.64 -0.75 4.29 4.30 2o8kA9 GLU 49 HB2 0.02 0.19 0.16 -0.04 2.09 2.42 2o8kA9 GLU 49 HB3 0.00 -0.04 0.09 -0.04 1.99 2.00 2o8kA9 GLU 49 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 2o8kA9 GLU 49 HG3 0.01 0.19 0.02 -0.04 2.34 2.52 2o8kA9 LYS 50 H 0.02 0.11 -0.24 -0.55 8.42 7.76 2o8kA9 LYS 50 HA -0.06 0.17 0.69 -0.75 4.32 4.36 2o8kA9 LYS 50 HB2 -0.24 -0.17 0.19 -0.04 1.87 1.60 2o8kA9 LYS 50 HB3 -0.06 0.02 0.04 -0.04 1.79 1.76 2o8kA9 LYS 50 HG2 0.10 0.17 0.15 -0.04 1.46 1.83 2o8kA9 LYS 50 HG3 0.25 -0.06 0.01 -0.04 1.46 1.62 2o8kA9 LYS 50 HD2 0.06 -0.01 -0.04 -0.04 1.69 1.65 2o8kA9 LYS 50 HD3 0.01 0.06 -0.15 -0.04 1.68 1.56 2o8kA9 LYS 50 HE2 0.02 0.05 -0.04 -0.04 2.99 2.98 2o8kA9 LYS 50 HE3 0.03 -0.08 -0.12 -0.04 2.99 2.79 2o8kA9 GLY 51 H -0.39 0.08 0.19 -0.55 8.43 7.76 2o8kA9 GLY 51 HA2 -0.18 0.11 0.26 -0.51 4.01 3.68 2o8kA9 GLY 51 HA3 -0.36 0.10 0.42 -0.51 4.01 3.66 2o8kA9 PHE 52 H -0.12 0.28 0.31 -0.55 8.34 8.26 2o8kA9 PHE 52 HA -0.01 0.21 0.83 -0.75 4.62 4.90 2o8kA9 PHE 52 HB2 -0.04 0.04 0.00 -0.04 3.15 3.11 2o8kA9 PHE 52 HB3 -0.04 -0.08 0.03 -0.04 3.06 2.93 2o8kA9 PHE 52 HD2 -0.02 -0.02 0.02 -0.04 7.28 7.22 2o8kA9 PHE 52 HE2 -0.01 -0.00 0.02 -0.04 7.38 7.35 2o8kA9 PHE 52 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 2o8kA9 LYS 53 H 0.03 0.06 0.08 -0.55 8.42 8.05 2o8kA9 LYS 53 HA -0.02 0.06 0.32 -0.75 4.32 3.93 2o8kA9 LYS 53 HB2 0.03 0.02 0.18 -0.04 1.87 2.05 2o8kA9 LYS 53 HB3 0.03 0.06 0.07 -0.04 1.79 1.90 2o8kA9 LYS 53 HG2 0.02 -0.15 -0.73 -0.04 1.46 0.56 2o8kA9 LYS 53 HG3 0.12 0.12 -0.55 -0.04 1.46 1.11 2o8kA9 LYS 53 HD2 0.06 0.01 -0.17 -0.04 1.69 1.56 2o8kA9 LYS 53 HD3 0.19 0.01 -0.07 -0.04 1.68 1.77 2o8kA9 LYS 53 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 2o8kA9 LYS 53 HE3 0.00 -0.03 -0.12 -0.04 2.99 2.81 2o8kA9 VAL 54 H 0.05 -0.15 -0.92 -0.55 8.24 6.67 2o8kA9 VAL 54 HA -0.11 0.16 0.72 -0.75 4.13 4.14 2o8kA9 VAL 54 HB -0.02 0.10 0.03 -0.04 2.12 2.19 2o8kA9 VAL 54 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.79 2o8kA9 VAL 54 HG23 -0.16 0.02 0.00 -0.04 0.95 0.77 2o8kA9 ALA 55 H -0.13 0.12 0.22 -0.55 8.40 8.07 2o8kA9 ALA 55 HA -0.09 0.29 0.75 -0.75 4.34 4.54 2o8kA9 ALA 55 HB3 -0.09 0.01 0.12 -0.04 1.41 1.42 2o8kA9 ARG 56 H -0.05 0.28 0.17 -0.55 8.46 8.31 2o8kA9 ARG 56 HA -0.04 0.13 0.35 -0.75 4.34 4.03 2o8kA9 ARG 56 HB2 -0.02 0.09 0.09 -0.04 1.90 2.02 2o8kA9 ARG 56 HB3 -0.02 0.05 0.02 -0.04 1.80 1.81 2o8kA9 ARG 56 HG2 -0.01 -0.03 -0.05 -0.04 1.67 1.54 2o8kA9 ARG 56 HG3 -0.01 -0.08 -0.58 -0.04 1.67 0.96 2o8kA9 ARG 56 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.17 2o8kA9 ARG 56 HD3 -0.01 0.07 -0.09 -0.04 3.22 3.15 2o8kA9 ARG 57 H -0.04 0.07 -0.31 -0.55 8.46 7.62 2o8kA9 ARG 57 HA -0.02 0.13 0.39 -0.75 4.34 4.09 2o8kA9 ARG 57 HB2 -0.03 -0.04 0.05 -0.04 1.90 1.84 2o8kA9 ARG 57 HB3 -0.01 0.10 -0.01 -0.04 1.80 1.83 2o8kA9 ARG 57 HG2 -0.01 0.08 0.02 -0.04 1.67 1.72 2o8kA9 ARG 57 HG3 -0.02 -0.09 0.01 -0.04 1.67 1.53 2o8kA9 ARG 57 HD2 -0.02 -0.07 0.04 -0.04 3.22 3.13 2o8kA9 ARG 57 HD3 -0.01 0.07 0.01 -0.04 3.22 3.25 2o8kA9 THR 58 H -0.09 0.16 -0.23 -0.55 8.28 7.57 2o8kA9 THR 58 HA -0.10 0.20 0.64 -0.75 4.39 4.37 2o8kA9 THR 58 HB -0.27 0.02 0.08 -0.04 4.32 4.10 2o8kA9 THR 58 HG23 -0.48 0.02 0.02 -0.04 1.22 0.73 2o8kA9 VAL 59 H -0.13 0.55 0.03 -0.55 8.24 8.15 2o8kA9 VAL 59 HA -0.12 0.04 0.38 -0.75 4.13 3.68 2o8kA9 VAL 59 HB -0.10 0.13 0.01 -0.04 2.12 2.12 2o8kA9 VAL 59 HG13 -0.03 0.06 -0.09 -0.04 0.97 0.87 2o8kA9 VAL 59 HG23 -0.07 -0.01 -0.05 -0.04 0.95 0.77 2o8kA9 ALA 60 H -0.03 0.37 -0.49 -0.55 8.40 7.70 2o8kA9 ALA 60 HA 0.01 0.03 0.55 -0.75 4.34 4.18 2o8kA9 ALA 60 HB3 0.00 0.01 0.09 -0.04 1.41 1.48 2o8kA9 LYS 61 H 0.04 0.21 -0.36 -0.55 8.42 7.75 2o8kA9 LYS 61 HA 0.06 0.16 0.66 -0.75 4.32 4.45 2o8kA9 LYS 61 HB2 0.12 0.06 0.19 -0.04 1.87 2.20 2o8kA9 LYS 61 HB3 0.11 -0.02 0.10 -0.04 1.79 1.94 2o8kA9 LYS 61 HG2 0.04 -0.02 0.03 -0.04 1.46 1.47 2o8kA9 LYS 61 HG3 0.03 0.08 0.08 -0.04 1.46 1.61 2o8kA9 LYS 61 HD2 0.02 -0.04 0.05 -0.04 1.69 1.67 2o8kA9 LYS 61 HD3 0.04 -0.03 0.06 -0.04 1.68 1.71 2o8kA9 LYS 61 HE2 0.05 -0.01 0.03 -0.04 2.99 3.02 2o8kA9 LYS 61 HE3 0.03 -0.01 0.02 -0.04 2.99 3.00 2o8kA9 TYR 62 H 0.21 0.34 -0.18 -0.55 8.29 8.11 2o8kA9 TYR 62 HA -0.01 0.12 0.59 -0.75 4.56 4.50 2o8kA9 TYR 62 HB2 -0.03 0.07 0.15 -0.04 3.06 3.21 2o8kA9 TYR 62 HB3 -0.03 -0.05 -0.01 -0.04 2.98 2.84 2o8kA9 TYR 62 HD2 -0.03 -0.09 -0.13 -0.04 7.15 6.87 2o8kA9 TYR 62 HE2 -0.01 -0.05 -0.01 -0.04 6.85 6.74 2o8kA9 ARG 63 H 0.10 0.34 -0.23 -0.55 8.46 8.11 2o8kA9 ARG 63 HA 0.03 -0.04 0.44 -0.75 4.34 4.02 2o8kA9 ARG 63 HB2 0.02 0.04 0.08 -0.04 1.90 2.00 2o8kA9 ARG 63 HB3 0.03 -0.05 0.10 -0.04 1.80 1.84 2o8kA9 ARG 63 HG2 0.04 -0.04 0.04 -0.04 1.67 1.67 2o8kA9 ARG 63 HG3 0.03 0.14 -0.14 -0.04 1.67 1.66 2o8kA9 ARG 63 HD2 0.02 0.03 0.13 -0.04 3.22 3.35 2o8kA9 ARG 63 HD3 0.02 0.01 -0.10 -0.04 3.22 3.10 2o8kA9 GLU 64 H 0.04 0.09 -1.01 -0.55 8.60 7.17 2o8kA9 GLU 64 HA 0.01 0.16 0.70 -0.75 4.29 4.40 2o8kA9 GLU 64 HB2 0.02 0.17 0.07 -0.04 2.09 2.31 2o8kA9 GLU 64 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 2o8kA9 GLU 64 HG2 0.02 0.04 -0.06 -0.04 2.34 2.31 2o8kA9 GLU 64 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 2o8kA9 MET 65 H -0.02 0.18 -0.12 -0.55 8.47 7.96 2o8kA9 MET 65 HA -0.05 0.15 0.65 -0.75 4.52 4.52 2o8kA9 MET 65 HB2 -0.11 -0.01 0.12 -0.04 2.15 2.10 2o8kA9 MET 65 HB3 -0.10 0.05 0.15 -0.04 2.03 2.08 2o8kA9 MET 65 HG2 -0.45 -0.09 0.09 -0.04 2.63 2.14 2o8kA9 MET 65 HG3 -0.16 0.17 0.12 -0.04 2.56 2.64 2o8kA9 MET 65 HE3 -0.19 -0.00 0.01 -0.04 2.10 1.88 2o8kA9 LEU 66 H -0.04 0.20 -0.14 -0.55 8.37 7.84 2o8kA9 LEU 66 HA -0.05 0.12 0.57 -0.75 4.35 4.24 2o8kA9 LEU 66 HB2 -0.02 -0.05 0.15 -0.04 1.64 1.68 2o8kA9 LEU 66 HB3 -0.02 0.02 -0.05 -0.04 1.64 1.54 2o8kA9 LEU 66 HG -0.08 0.02 -0.07 -0.04 1.64 1.46 2o8kA9 LEU 66 HD13 -0.02 0.04 -0.04 -0.04 0.93 0.87 2o8kA9 LEU 66 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.71 2o8kA9 GLY 67 H -0.01 0.02 -0.01 -0.55 8.43 7.89 2o8kA9 GLY 67 HA2 -0.01 0.09 0.16 -0.51 4.01 3.74 2o8kA9 GLY 67 HA3 -0.01 0.11 0.51 -0.51 4.01 4.11 2o8kA9 ILE 68 H 0.00 0.53 0.23 -0.55 8.25 8.46 2o8kA9 ILE 68 HA 0.00 0.20 0.96 -0.75 4.18 4.59 2o8kA9 ILE 68 HB 0.01 -0.01 0.15 -0.04 1.89 1.99 2o8kA9 ILE 68 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.39 2o8kA9 ILE 68 HG13 0.00 0.36 -0.31 -0.04 1.21 1.22 2o8kA9 ILE 68 HG23 0.02 -0.04 -0.13 -0.04 0.93 0.74 2o8kA9 ILE 68 HD13 -0.00 -0.05 -0.14 -0.04 0.88 0.65 2o8kA9 PRO 69 HA 0.01 0.19 0.46 -0.51 4.44 4.59 2o8kA9 PRO 69 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 2o8kA9 PRO 69 HB3 0.00 0.13 0.09 -0.04 2.02 2.20 2o8kA9 PRO 69 HG2 0.01 -0.31 0.17 -0.04 2.03 1.86 2o8kA9 PRO 69 HG3 0.00 0.18 0.07 -0.04 2.03 2.24 2o8kA9 PRO 69 HD2 0.01 -0.01 0.26 -0.04 3.68 3.90 2o8kA9 PRO 69 HD3 0.00 0.31 0.11 -0.04 3.65 4.02 2o8kA9 SER 70 H 0.01 -0.10 0.16 -0.55 8.46 7.99 2o8kA9 SER 70 HA 0.02 0.22 0.60 -0.75 4.49 4.57 2o8kA9 SER 70 HB2 0.01 0.03 0.23 -0.04 3.95 4.18 2o8kA9 SER 70 HB3 0.01 0.16 -0.19 -0.04 3.93 3.87 2o8kA9 SER 71 H 0.02 -0.02 0.11 -0.55 8.46 8.03 2o8kA9 SER 71 HA 0.02 0.08 0.39 -0.75 4.49 4.23 2o8kA9 SER 71 HB2 0.04 -0.02 -0.50 -0.04 3.95 3.44 2o8kA9 SER 71 HB3 0.05 0.14 0.14 -0.04 3.93 4.21 2o8kA9 ARG 72 H 0.01 0.13 -1.32 -0.55 8.46 6.73 2o8kA9 ARG 72 HA -0.00 0.18 0.48 -0.75 4.34 4.25 2o8kA9 ARG 72 HB2 0.00 0.12 0.07 -0.04 1.90 2.05 2o8kA9 ARG 72 HB3 0.00 -0.08 0.01 -0.04 1.80 1.69 2o8kA9 ARG 72 HG2 -0.00 -0.01 -0.18 -0.04 1.67 1.44 2o8kA9 ARG 72 HG3 -0.01 0.05 0.05 -0.04 1.67 1.72 2o8kA9 ARG 72 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 2o8kA9 ARG 72 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.12 2o8kA9 GLU 73 H 0.01 -0.07 -0.17 -0.55 8.60 7.83 2o8kA9 GLU 73 HA 0.00 0.15 0.32 -0.75 4.29 4.00 2o8kA9 GLU 73 HB2 0.00 -0.01 -0.03 -0.04 2.09 2.02 2o8kA9 GLU 73 HB3 0.00 0.11 0.02 -0.04 1.99 2.08 2o8kA9 GLU 73 HG2 0.00 0.08 -0.01 -0.04 2.34 2.37 2o8kA9 GLU 73 HG3 0.00 -0.26 0.06 -0.04 2.34 2.11 2o8kA9 ARG 74 H 0.01 -0.13 -0.47 -0.55 8.46 7.32 2o8kA9 ARG 74 HA 0.00 0.08 0.35 -0.75 4.34 4.02 2o8kA9 ARG 74 HB2 0.01 0.13 0.08 -0.04 1.90 2.08 2o8kA9 ARG 74 HB3 0.01 0.07 0.01 -0.04 1.80 1.84 2o8kA9 ARG 74 HG2 0.01 0.08 0.04 -0.04 1.67 1.76 2o8kA9 ARG 74 HG3 0.01 -0.23 0.05 -0.04 1.67 1.46 2o8kA9 ARG 74 HD2 0.02 -0.10 0.07 -0.04 3.22 3.17 2o8kA9 ARG 74 HD3 0.01 0.08 0.02 -0.04 3.22 3.29 2o8kA9 ARG 75 H 0.00 0.07 -0.47 -0.55 8.46 7.52 2o8kA9 ARG 75 HA -0.00 0.14 0.68 -0.75 4.34 4.40 2o8kA9 ARG 75 HB2 -0.00 0.14 0.13 -0.04 1.90 2.13 2o8kA9 ARG 75 HB3 -0.01 -0.14 0.23 -0.04 1.80 1.84 2o8kA9 ARG 75 HG2 -0.01 -0.05 -0.16 -0.04 1.67 1.40 2o8kA9 ARG 75 HG3 -0.02 0.04 -0.05 -0.04 1.67 1.61 2o8kA9 ARG 75 HD2 -0.03 -0.07 -0.07 -0.04 3.22 3.01 2o8kA9 ARG 75 HD3 -0.02 -0.11 -0.03 -0.04 3.22 3.02 2o8kA9 ILE 76 H -0.01 0.23 0.11 -0.55 8.25 8.03 2o8kA9 ILE 76 HA -0.01 0.01 0.16 -0.75 4.18 3.59 2o8kA9 ILE 76 HB -0.01 0.02 0.10 -0.04 1.89 1.96 2o8kA9 ILE 76 HG12 -0.01 -0.06 0.01 -0.04 1.49 1.38 2o8kA9 ILE 76 HG13 -0.01 0.01 0.04 -0.04 1.21 1.22 2o8kA9 ILE 76 HG23 -0.00 -0.01 -0.06 -0.04 0.93 0.81 2o8kA9 ILE 76 HD13 -0.01 -0.00 0.03 -0.04 0.88 0.86