============================================================================= 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. PHE 4 1.000 -10.409 4.852 -11.224 -99.200 -91.000 PHE 45 1.000 -9.616 8.022 0.266 -99.200 -91.000 TYR 59 0.840 -14.197 6.583 6.598 -99.200 -91.000 HIS 68 0.900 -2.045 3.038 -2.255 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8bA8 MET 1 HA -0.06 -0.11 0.26 -0.75 4.52 3.85 2k8bA8 MET 1 HB2 -0.08 -0.03 -0.10 -0.04 2.15 1.91 2k8bA8 MET 1 HB3 -0.05 -0.03 0.05 -0.04 2.03 1.95 2k8bA8 MET 1 HG2 -0.04 -0.05 -0.01 -0.04 2.63 2.49 2k8bA8 MET 1 HG3 -0.06 -0.02 -0.11 -0.04 2.56 2.33 2k8bA8 MET 1 HE3 -0.03 -0.01 -0.04 -0.04 2.10 1.98 2k8bA8 GLN 2 H -0.11 0.09 0.16 -0.55 8.47 8.07 2k8bA8 GLN 2 HA -0.10 0.30 1.22 -0.75 4.36 5.02 2k8bA8 GLN 2 HB2 -0.05 -0.01 -0.00 -0.04 2.15 2.04 2k8bA8 GLN 2 HB3 -0.13 -0.06 0.13 -0.04 2.02 1.92 2k8bA8 GLN 2 HG2 -0.08 -0.05 -0.17 -0.04 2.40 2.06 2k8bA8 GLN 2 HG3 -0.05 0.30 -0.01 -0.04 2.39 2.60 2k8bA8 GLN 2 HE21 0.07 0.00 -0.08 -0.04 6.97 6.92 2k8bA8 GLN 2 HE22 0.11 -0.02 -0.07 -0.04 7.69 7.68 2k8bA8 ILE 3 H -0.14 0.56 0.34 -0.55 8.25 8.46 2k8bA8 ILE 3 HA -0.43 0.03 1.07 -0.75 4.18 4.10 2k8bA8 ILE 3 HB -0.20 0.01 0.03 -0.04 1.89 1.69 2k8bA8 ILE 3 HG12 -0.08 -0.01 -0.21 -0.04 1.49 1.14 2k8bA8 ILE 3 HG13 -0.12 -0.02 -0.16 -0.04 1.21 0.87 2k8bA8 ILE 3 HG23 -0.19 0.02 -0.23 -0.04 0.93 0.49 2k8bA8 ILE 3 HD13 -0.09 0.05 -0.05 -0.04 0.88 0.75 2k8bA8 PHE 4 H -0.18 0.33 0.20 -0.55 8.34 8.13 2k8bA8 PHE 4 HA -0.04 0.23 0.98 -0.75 4.62 5.04 2k8bA8 PHE 4 HB2 -0.02 0.14 0.15 -0.04 3.15 3.37 2k8bA8 PHE 4 HB3 -0.03 -0.01 -0.06 -0.04 3.06 2.92 2k8bA8 PHE 4 HD2 -0.01 0.08 -0.15 -0.04 7.28 7.16 2k8bA8 PHE 4 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.27 2k8bA8 PHE 4 HZ -0.01 -0.00 -0.06 -0.04 7.32 7.21 2k8bA8 VAL 5 H 0.08 0.61 0.19 -0.55 8.24 8.57 2k8bA8 VAL 5 HA -0.01 0.15 0.85 -0.75 4.13 4.37 2k8bA8 VAL 5 HB -0.01 -0.04 -0.13 -0.04 2.12 1.90 2k8bA8 VAL 5 HG13 0.01 0.03 0.05 -0.04 0.97 1.03 2k8bA8 VAL 5 HG23 -0.00 -0.02 -0.40 -0.04 0.95 0.49 2k8bA8 LYS 6 H -0.16 0.85 0.21 -0.55 8.42 8.76 2k8bA8 LYS 6 HA -0.08 0.04 0.61 -0.75 4.32 4.15 2k8bA8 LYS 6 HB2 -0.62 0.08 0.18 -0.04 1.87 1.47 2k8bA8 LYS 6 HB3 -0.17 0.00 -0.07 -0.04 1.79 1.51 2k8bA8 LYS 6 HG2 -0.09 -0.06 -0.14 -0.04 1.46 1.14 2k8bA8 LYS 6 HG3 -0.11 0.05 -0.08 -0.04 1.46 1.28 2k8bA8 LYS 6 HD2 -0.17 0.03 -0.02 -0.04 1.69 1.49 2k8bA8 LYS 6 HD3 -0.07 0.00 -0.04 -0.04 1.68 1.53 2k8bA8 LYS 6 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.84 2k8bA8 LYS 6 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2k8bA8 THR 7 H -0.03 0.43 0.05 -0.55 8.28 8.17 2k8bA8 THR 7 HA 0.01 0.20 0.62 -0.75 4.39 4.47 2k8bA8 THR 7 HB 0.01 -0.17 0.23 -0.04 4.32 4.34 2k8bA8 THR 7 HG23 0.00 0.05 0.05 -0.04 1.22 1.28 2k8bA8 LEU 8 H 0.02 0.21 0.22 -0.55 8.37 8.28 2k8bA8 LEU 8 HA 0.05 0.14 0.43 -0.75 4.35 4.23 2k8bA8 LEU 8 HB2 0.03 0.08 0.20 -0.04 1.64 1.91 2k8bA8 LEU 8 HB3 0.02 -0.04 0.13 -0.04 1.64 1.71 2k8bA8 LEU 8 HG 0.02 0.01 -0.03 -0.04 1.64 1.60 2k8bA8 LEU 8 HD13 0.03 0.00 0.06 -0.04 0.93 0.97 2k8bA8 LEU 8 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2k8bA8 THR 9 H 0.01 0.05 -0.14 -0.55 8.28 7.66 2k8bA8 THR 9 HA 0.01 0.21 0.55 -0.75 4.39 4.40 2k8bA8 THR 9 HB 0.01 0.01 0.05 -0.04 4.32 4.35 2k8bA8 THR 9 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 2k8bA8 GLY 10 H 0.02 0.34 -0.90 -0.55 8.43 7.34 2k8bA8 GLY 10 HA2 0.00 0.09 0.17 -0.51 4.01 3.77 2k8bA8 GLY 10 HA3 0.00 0.10 0.37 -0.51 4.01 3.97 2k8bA8 LYS 11 H -0.01 -0.06 -0.42 -0.55 8.42 7.38 2k8bA8 LYS 11 HA -0.02 0.19 0.75 -0.75 4.32 4.49 2k8bA8 LYS 11 HB2 -0.01 0.08 -0.06 -0.04 1.87 1.84 2k8bA8 LYS 11 HB3 -0.01 -0.13 0.07 -0.04 1.79 1.68 2k8bA8 LYS 11 HG2 -0.01 0.02 -0.40 -0.04 1.46 1.03 2k8bA8 LYS 11 HG3 -0.02 0.05 -0.07 -0.04 1.46 1.38 2k8bA8 LYS 11 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 2k8bA8 LYS 11 HD3 -0.00 -0.07 -0.03 -0.04 1.68 1.53 2k8bA8 LYS 11 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 2k8bA8 LYS 11 HE3 -0.01 -0.01 -0.11 -0.04 2.99 2.82 2k8bA8 THR 12 H -0.04 0.25 0.10 -0.55 8.28 8.04 2k8bA8 THR 12 HA -0.04 0.11 0.49 -0.75 4.39 4.20 2k8bA8 THR 12 HB -0.10 -0.01 0.08 -0.04 4.32 4.24 2k8bA8 THR 12 HG23 -0.07 0.00 -0.30 -0.04 1.22 0.82 2k8bA8 ILE 13 H 0.00 0.83 0.37 -0.55 8.25 8.91 2k8bA8 ILE 13 HA 0.01 0.12 0.86 -0.75 4.18 4.42 2k8bA8 ILE 13 HB 0.01 -0.00 0.14 -0.04 1.89 2.00 2k8bA8 ILE 13 HG12 -0.00 0.01 -0.08 -0.04 1.49 1.38 2k8bA8 ILE 13 HG13 -0.00 0.13 -0.11 -0.04 1.21 1.18 2k8bA8 ILE 13 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 2k8bA8 ILE 13 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 2k8bA8 THR 14 H 0.04 0.18 0.15 -0.55 8.28 8.09 2k8bA8 THR 14 HA 0.19 0.20 0.85 -0.75 4.39 4.88 2k8bA8 THR 14 HB 0.07 -0.01 0.08 -0.04 4.32 4.42 2k8bA8 THR 14 HG23 0.29 0.00 -0.07 -0.04 1.22 1.40 2k8bA8 LEU 15 H 0.04 0.49 0.32 -0.55 8.37 8.68 2k8bA8 LEU 15 HA 0.01 0.17 0.91 -0.75 4.35 4.69 2k8bA8 LEU 15 HB2 0.00 0.00 -0.16 -0.04 1.64 1.44 2k8bA8 LEU 15 HB3 -0.02 -0.04 -0.03 -0.04 1.64 1.51 2k8bA8 LEU 15 HG -0.01 -0.02 -0.07 -0.04 1.64 1.50 2k8bA8 LEU 15 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2k8bA8 LEU 15 HD23 0.00 0.00 -0.02 -0.04 0.89 0.84 2k8bA8 GLU 16 H -0.01 0.19 0.16 -0.55 8.60 8.40 2k8bA8 GLU 16 HA -0.04 0.25 1.11 -0.75 4.29 4.85 2k8bA8 GLU 16 HB2 -0.02 0.08 -0.02 -0.04 2.09 2.09 2k8bA8 GLU 16 HB3 -0.01 -0.03 -0.06 -0.04 1.99 1.84 2k8bA8 GLU 16 HG2 -0.01 -0.00 -0.04 -0.04 2.34 2.24 2k8bA8 GLU 16 HG3 -0.00 0.00 -0.03 -0.04 2.34 2.26 2k8bA8 VAL 17 H -0.04 0.86 0.35 -0.55 8.24 8.86 2k8bA8 VAL 17 HA -0.02 0.05 0.60 -0.75 4.13 4.00 2k8bA8 VAL 17 HB -0.02 -0.00 0.06 -0.04 2.12 2.11 2k8bA8 VAL 17 HG13 -0.02 0.04 -0.08 -0.04 0.97 0.87 2k8bA8 VAL 17 HG23 -0.04 -0.00 -0.19 -0.04 0.95 0.67 2k8bA8 GLU 18 H -0.02 0.05 0.18 -0.55 8.60 8.27 2k8bA8 GLU 18 HA -0.02 0.42 0.93 -0.75 4.29 4.87 2k8bA8 GLU 18 HB2 -0.01 -0.08 0.13 -0.04 2.09 2.08 2k8bA8 GLU 18 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.05 2k8bA8 GLU 18 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.20 2k8bA8 GLU 18 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 2k8bA8 PRO 19 HA -0.02 0.04 0.40 -0.51 4.44 4.35 2k8bA8 PRO 19 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.25 2k8bA8 PRO 19 HB3 -0.01 0.07 0.12 -0.04 2.02 2.15 2k8bA8 PRO 19 HG2 -0.01 0.00 0.08 -0.04 2.03 2.06 2k8bA8 PRO 19 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 2k8bA8 PRO 19 HD2 -0.01 0.08 0.27 -0.04 3.68 3.98 2k8bA8 PRO 19 HD3 -0.02 0.28 0.22 -0.04 3.65 4.09 2k8bA8 SER 20 H -0.01 0.09 -0.39 -0.55 8.46 7.60 2k8bA8 SER 20 HA -0.01 0.13 0.55 -0.75 4.49 4.41 2k8bA8 SER 20 HB2 -0.01 0.01 -0.05 -0.04 3.95 3.86 2k8bA8 SER 20 HB3 -0.01 0.03 0.08 -0.04 3.93 3.99 2k8bA8 ASP 21 H -0.01 0.33 -0.37 -0.55 8.40 7.81 2k8bA8 ASP 21 HA -0.00 0.01 0.50 -0.75 4.63 4.38 2k8bA8 ASP 21 HB2 -0.01 0.32 0.24 -0.04 2.71 3.22 2k8bA8 ASP 21 HB3 -0.01 0.03 -0.04 -0.04 2.70 2.64 2k8bA8 THR 22 H 0.00 0.11 0.25 -0.55 8.28 8.09 2k8bA8 THR 22 HA 0.01 0.14 0.58 -0.75 4.39 4.37 2k8bA8 THR 22 HB 0.01 -0.17 0.10 -0.04 4.32 4.21 2k8bA8 THR 22 HG23 0.01 0.05 -0.09 -0.04 1.22 1.15 2k8bA8 ILE 23 H 0.04 0.93 0.37 -0.55 8.25 9.03 2k8bA8 ILE 23 HA 0.01 0.01 0.30 -0.75 4.18 3.76 2k8bA8 ILE 23 HB 0.05 0.05 0.09 -0.04 1.89 2.05 2k8bA8 ILE 23 HG12 0.10 0.23 -0.16 -0.04 1.49 1.62 2k8bA8 ILE 23 HG13 0.13 -0.04 -0.20 -0.04 1.21 1.05 2k8bA8 ILE 23 HG23 0.02 0.01 -0.25 -0.04 0.93 0.67 2k8bA8 ILE 23 HD13 0.03 -0.02 -0.16 -0.04 0.88 0.69 2k8bA8 GLU 24 H 0.02 0.36 -0.17 -0.55 8.60 8.27 2k8bA8 GLU 24 HA 0.01 0.06 0.43 -0.75 4.29 4.04 2k8bA8 GLU 24 HB2 0.01 0.01 0.01 -0.04 2.09 2.08 2k8bA8 GLU 24 HB3 0.01 0.02 0.12 -0.04 1.99 2.11 2k8bA8 GLU 24 HG2 0.01 0.26 0.13 -0.04 2.34 2.70 2k8bA8 GLU 24 HG3 0.01 -0.22 0.05 -0.04 2.34 2.13 2k8bA8 ASN 25 H 0.01 0.31 -0.19 -0.55 8.53 8.11 2k8bA8 ASN 25 HA 0.00 0.07 0.46 -0.75 4.76 4.54 2k8bA8 ASN 25 HB2 0.00 -0.04 0.14 -0.04 2.88 2.94 2k8bA8 ASN 25 HB3 -0.00 0.07 0.06 -0.04 2.79 2.88 2k8bA8 ASN 25 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.95 2k8bA8 ASN 25 HD22 -0.00 0.03 0.01 -0.04 7.74 7.74 2k8bA8 VAL 26 H 0.00 0.36 -0.27 -0.55 8.24 7.78 2k8bA8 VAL 26 HA -0.01 0.05 0.40 -0.75 4.13 3.82 2k8bA8 VAL 26 HB -0.01 0.16 0.10 -0.04 2.12 2.33 2k8bA8 VAL 26 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 2k8bA8 VAL 26 HG23 -0.01 0.05 -0.15 -0.04 0.95 0.79 2k8bA8 LYS 27 H 0.00 0.60 -0.11 -0.55 8.42 8.36 2k8bA8 LYS 27 HA 0.00 0.03 0.39 -0.75 4.32 3.99 2k8bA8 LYS 27 HB2 0.01 0.12 0.18 -0.04 1.87 2.14 2k8bA8 LYS 27 HB3 0.01 -0.03 0.10 -0.04 1.79 1.82 2k8bA8 LYS 27 HG2 0.01 -0.02 0.03 -0.04 1.46 1.43 2k8bA8 LYS 27 HG3 0.01 0.28 0.10 -0.04 1.46 1.81 2k8bA8 LYS 27 HD2 0.01 -0.07 -0.07 -0.04 1.69 1.53 2k8bA8 LYS 27 HD3 0.01 -0.06 0.06 -0.04 1.68 1.64 2k8bA8 LYS 27 HE2 0.01 -0.10 0.19 -0.04 2.99 3.05 2k8bA8 LYS 27 HE3 0.01 0.11 0.13 -0.04 2.99 3.20 2k8bA8 ALA 28 H 0.00 0.39 -0.24 -0.55 8.40 8.01 2k8bA8 ALA 28 HA 0.00 0.04 0.44 -0.75 4.34 4.06 2k8bA8 ALA 28 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 2k8bA8 LYS 29 H -0.00 0.49 -0.25 -0.55 8.42 8.11 2k8bA8 LYS 29 HA -0.00 0.04 0.49 -0.75 4.32 4.09 2k8bA8 LYS 29 HB2 -0.00 0.12 0.19 -0.04 1.87 2.14 2k8bA8 LYS 29 HB3 -0.00 0.06 0.11 -0.04 1.79 1.91 2k8bA8 LYS 29 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.41 2k8bA8 LYS 29 HG3 -0.00 -0.03 0.10 -0.04 1.46 1.48 2k8bA8 LYS 29 HD2 -0.01 -0.04 0.06 -0.04 1.69 1.67 2k8bA8 LYS 29 HD3 -0.01 0.03 0.09 -0.04 1.68 1.74 2k8bA8 LYS 29 HE2 -0.00 -0.04 0.05 -0.04 2.99 2.96 2k8bA8 LYS 29 HE3 -0.00 -0.06 0.04 -0.04 2.99 2.93 2k8bA8 ILE 30 H -0.00 0.51 -0.15 -0.55 8.25 8.06 2k8bA8 ILE 30 HA 0.00 0.01 0.49 -0.75 4.18 3.93 2k8bA8 ILE 30 HB 0.00 0.20 0.12 -0.04 1.89 2.17 2k8bA8 ILE 30 HG12 -0.00 -0.04 -0.02 -0.04 1.49 1.39 2k8bA8 ILE 30 HG13 -0.00 0.23 0.07 -0.04 1.21 1.47 2k8bA8 ILE 30 HG23 0.00 -0.03 -0.03 -0.04 0.93 0.83 2k8bA8 ILE 30 HD13 -0.00 -0.02 -0.10 -0.04 0.88 0.72 2k8bA8 GLN 31 H 0.00 0.35 -0.40 -0.55 8.47 7.88 2k8bA8 GLN 31 HA 0.00 -0.25 0.45 -0.75 4.36 3.81 2k8bA8 GLN 31 HB2 0.00 0.16 0.08 -0.04 2.15 2.36 2k8bA8 GLN 31 HB3 0.00 0.15 0.18 -0.04 2.02 2.32 2k8bA8 GLN 31 HG2 0.00 0.03 -0.26 -0.04 2.40 2.13 2k8bA8 GLN 31 HG3 0.00 -0.08 -0.27 -0.04 2.39 2.01 2k8bA8 GLN 31 HE21 0.00 0.02 -0.10 -0.04 6.97 6.86 2k8bA8 GLN 31 HE22 0.00 -0.04 -0.04 -0.04 7.69 7.58 2k8bA8 ASP 32 H 0.00 0.36 -0.23 -0.55 8.40 7.99 2k8bA8 ASP 32 HA 0.00 0.07 0.48 -0.75 4.63 4.43 2k8bA8 ASP 32 HB2 0.00 -0.00 0.10 -0.04 2.71 2.77 2k8bA8 ASP 32 HB3 0.00 0.05 0.15 -0.04 2.70 2.86 2k8bA8 LYS 33 H 0.00 0.48 -0.04 -0.55 8.42 8.31 2k8bA8 LYS 33 HA 0.00 0.09 0.58 -0.75 4.32 4.24 2k8bA8 LYS 33 HB2 0.00 -0.03 0.18 -0.04 1.87 1.99 2k8bA8 LYS 33 HB3 0.00 -0.02 0.02 -0.04 1.79 1.76 2k8bA8 LYS 33 HG2 0.00 -0.01 0.01 -0.04 1.46 1.41 2k8bA8 LYS 33 HG3 0.00 0.09 0.08 -0.04 1.46 1.59 2k8bA8 LYS 33 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2k8bA8 LYS 33 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 2k8bA8 LYS 33 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 2k8bA8 LYS 33 HE3 0.00 -0.02 0.04 -0.04 2.99 2.97 2k8bA8 GLU 34 H 0.00 0.31 0.10 -0.55 8.60 8.46 2k8bA8 GLU 34 HA 0.00 0.11 0.65 -0.75 4.29 4.30 2k8bA8 GLU 34 HB2 0.00 0.12 0.18 -0.04 2.09 2.35 2k8bA8 GLU 34 HB3 0.00 -0.03 -0.05 -0.04 1.99 1.87 2k8bA8 GLU 34 HG2 0.00 -0.05 0.00 -0.04 2.34 2.26 2k8bA8 GLU 34 HG3 0.00 -0.05 -0.00 -0.04 2.34 2.26 2k8bA8 GLY 35 H 0.00 0.32 0.13 -0.55 8.43 8.33 2k8bA8 GLY 35 HA2 0.00 0.35 0.33 -0.51 4.01 4.18 2k8bA8 GLY 35 HA3 0.00 0.15 0.85 -0.51 4.01 4.50 2k8bA8 ILE 36 H 0.00 0.12 0.04 -0.55 8.25 7.86 2k8bA8 ILE 36 HA 0.00 0.25 0.91 -0.75 4.18 4.59 2k8bA8 ILE 36 HB 0.00 -0.07 -0.04 -0.04 1.89 1.75 2k8bA8 ILE 36 HG12 0.00 0.08 -0.22 -0.04 1.49 1.31 2k8bA8 ILE 36 HG13 0.00 -0.07 -0.34 -0.04 1.21 0.76 2k8bA8 ILE 36 HG23 0.01 0.02 -0.19 -0.04 0.93 0.72 2k8bA8 ILE 36 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.74 2k8bA8 PRO 37 HA 0.00 0.12 0.37 -0.51 4.44 4.43 2k8bA8 PRO 37 HB2 0.00 -0.17 -0.02 -0.04 2.28 2.06 2k8bA8 PRO 37 HB3 0.00 0.09 0.08 -0.04 2.02 2.15 2k8bA8 PRO 37 HG2 0.00 -0.04 0.06 -0.04 2.03 2.02 2k8bA8 PRO 37 HG3 0.00 0.09 0.06 -0.04 2.03 2.14 2k8bA8 PRO 37 HD2 0.00 0.12 0.22 -0.04 3.68 3.98 2k8bA8 PRO 37 HD3 0.00 0.26 0.08 -0.04 3.65 3.95 2k8bA8 PRO 38 HA 0.01 0.13 0.37 -0.51 4.44 4.44 2k8bA8 PRO 38 HB2 0.01 0.03 0.02 -0.04 2.28 2.29 2k8bA8 PRO 38 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 2k8bA8 PRO 38 HG2 0.01 0.01 0.05 -0.04 2.03 2.05 2k8bA8 PRO 38 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 2k8bA8 PRO 38 HD2 0.00 0.07 0.21 -0.04 3.68 3.93 2k8bA8 PRO 38 HD3 0.00 0.23 0.17 -0.04 3.65 4.01 2k8bA8 ASP 39 H 0.01 0.09 -0.42 -0.55 8.40 7.53 2k8bA8 ASP 39 HA 0.01 0.15 0.56 -0.75 4.63 4.60 2k8bA8 ASP 39 HB2 0.01 0.05 -0.02 -0.04 2.71 2.70 2k8bA8 ASP 39 HB3 0.01 0.01 0.06 -0.04 2.70 2.73 2k8bA8 GLN 40 H 0.01 0.36 -0.37 -0.55 8.47 7.92 2k8bA8 GLN 40 HA 0.01 0.17 0.80 -0.75 4.36 4.58 2k8bA8 GLN 40 HB2 0.01 0.06 0.03 -0.04 2.15 2.21 2k8bA8 GLN 40 HB3 0.01 -0.03 0.17 -0.04 2.02 2.13 2k8bA8 GLN 40 HG2 0.01 0.09 -0.08 -0.04 2.40 2.37 2k8bA8 GLN 40 HG3 0.01 -0.08 -0.20 -0.04 2.39 2.07 2k8bA8 GLN 40 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2k8bA8 GLN 40 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 2k8bA8 GLN 41 H 0.01 0.15 -0.44 -0.55 8.47 7.64 2k8bA8 GLN 41 HA 0.01 0.17 0.80 -0.75 4.36 4.58 2k8bA8 GLN 41 HB2 0.01 0.15 -0.11 -0.04 2.15 2.16 2k8bA8 GLN 41 HB3 0.01 -0.04 0.14 -0.04 2.02 2.09 2k8bA8 GLN 41 HG2 0.01 -0.04 -0.14 -0.04 2.40 2.18 2k8bA8 GLN 41 HG3 0.01 0.02 -0.13 -0.04 2.39 2.25 2k8bA8 GLN 41 HE21 0.00 0.21 -0.17 -0.04 6.97 6.97 2k8bA8 GLN 41 HE22 0.00 0.26 0.14 -0.04 7.69 8.05 2k8bA8 ARG 42 H 0.01 0.65 0.16 -0.55 8.46 8.74 2k8bA8 ARG 42 HA 0.01 0.15 0.88 -0.75 4.34 4.62 2k8bA8 ARG 42 HB2 0.01 -0.02 -0.35 -0.04 1.90 1.50 2k8bA8 ARG 42 HB3 0.02 -0.02 -0.25 -0.04 1.80 1.50 2k8bA8 ARG 42 HG2 0.01 -0.05 -0.33 -0.04 1.67 1.26 2k8bA8 ARG 42 HG3 0.01 -0.01 -0.12 -0.04 1.67 1.50 2k8bA8 ARG 42 HD2 0.01 0.38 -0.10 -0.04 3.22 3.47 2k8bA8 ARG 42 HD3 0.01 -0.07 -0.12 -0.04 3.22 3.01 2k8bA8 LEU 43 H 0.01 0.24 0.04 -0.55 8.37 8.12 2k8bA8 LEU 43 HA 0.03 0.23 0.83 -0.75 4.35 4.69 2k8bA8 LEU 43 HB2 -0.00 -0.01 0.16 -0.04 1.64 1.74 2k8bA8 LEU 43 HB3 -0.01 0.00 -0.05 -0.04 1.64 1.55 2k8bA8 LEU 43 HG 0.01 -0.00 -0.18 -0.04 1.64 1.42 2k8bA8 LEU 43 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.77 2k8bA8 LEU 43 HD23 0.00 0.01 -0.15 -0.04 0.89 0.71 2k8bA8 ILE 44 H 0.07 0.72 0.37 -0.55 8.25 8.85 2k8bA8 ILE 44 HA 0.02 0.12 0.98 -0.75 4.18 4.55 2k8bA8 ILE 44 HB 0.05 0.01 0.01 -0.04 1.89 1.92 2k8bA8 ILE 44 HG12 0.01 -0.05 -0.31 -0.04 1.49 1.10 2k8bA8 ILE 44 HG13 0.03 0.10 -0.20 -0.04 1.21 1.11 2k8bA8 ILE 44 HG23 -0.01 -0.02 -0.38 -0.04 0.93 0.47 2k8bA8 ILE 44 HD13 0.00 0.01 -0.12 -0.04 0.88 0.73 2k8bA8 PHE 45 H 0.04 0.70 0.27 -0.55 8.34 8.80 2k8bA8 PHE 45 HA -0.01 0.16 0.75 -0.75 4.62 4.76 2k8bA8 PHE 45 HB2 -0.07 0.01 -0.23 -0.04 3.15 2.82 2k8bA8 PHE 45 HB3 -0.17 -0.01 -0.01 -0.04 3.06 2.83 2k8bA8 PHE 45 HD2 -0.04 0.06 -0.07 -0.04 7.28 7.18 2k8bA8 PHE 45 HE2 0.01 0.02 -0.11 -0.04 7.38 7.26 2k8bA8 PHE 45 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 2k8bA8 ALA 46 H -0.63 0.24 0.08 -0.55 8.40 7.53 2k8bA8 ALA 46 HA -0.43 0.06 0.41 -0.75 4.34 3.62 2k8bA8 ALA 46 HB3 -0.31 0.05 0.05 -0.04 1.41 1.17 2k8bA8 GLY 47 H -0.11 0.61 -0.29 -0.55 8.43 8.09 2k8bA8 GLY 47 HA2 -0.07 0.04 0.31 -0.51 4.01 3.78 2k8bA8 GLY 47 HA3 -0.06 0.06 0.35 -0.51 4.01 3.85 2k8bA8 LYS 48 H -0.05 0.17 0.23 -0.55 8.42 8.22 2k8bA8 LYS 48 HA -0.01 0.22 0.91 -0.75 4.32 4.67 2k8bA8 LYS 48 HB2 0.01 0.03 0.04 -0.04 1.87 1.91 2k8bA8 LYS 48 HB3 0.02 -0.01 0.15 -0.04 1.79 1.91 2k8bA8 LYS 48 HG2 0.03 0.01 -0.00 -0.04 1.46 1.46 2k8bA8 LYS 48 HG3 0.00 0.06 -0.20 -0.04 1.46 1.28 2k8bA8 LYS 48 HD2 -0.01 -0.10 -0.05 -0.04 1.69 1.49 2k8bA8 LYS 48 HD3 0.05 0.03 -0.00 -0.04 1.68 1.71 2k8bA8 LYS 48 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 2k8bA8 LYS 48 HE3 0.01 0.02 -0.07 -0.04 2.99 2.90 2k8bA8 GLN 49 H -0.00 0.12 0.15 -0.55 8.47 8.19 2k8bA8 GLN 49 HA -0.02 0.17 0.88 -0.75 4.36 4.64 2k8bA8 GLN 49 HB2 0.01 0.09 -0.04 -0.04 2.15 2.16 2k8bA8 GLN 49 HB3 0.00 0.00 -0.04 -0.04 2.02 1.94 2k8bA8 GLN 49 HG2 0.01 -0.08 0.12 -0.04 2.40 2.41 2k8bA8 GLN 49 HG3 0.02 -0.02 -0.13 -0.04 2.39 2.23 2k8bA8 GLN 49 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.87 2k8bA8 GLN 49 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2k8bA8 LEU 50 H -0.04 0.77 0.33 -0.55 8.37 8.88 2k8bA8 LEU 50 HA -0.22 0.00 0.47 -0.75 4.35 3.84 2k8bA8 LEU 50 HB2 -0.03 -0.01 0.12 -0.04 1.64 1.68 2k8bA8 LEU 50 HB3 -0.03 -0.00 -0.05 -0.04 1.64 1.52 2k8bA8 LEU 50 HG -0.08 0.10 -0.07 -0.04 1.64 1.54 2k8bA8 LEU 50 HD13 -0.10 -0.02 -0.12 -0.04 0.93 0.65 2k8bA8 LEU 50 HD23 -0.48 0.00 -0.09 -0.04 0.89 0.28 2k8bA8 GLU 51 H 0.25 0.14 0.21 -0.55 8.60 8.65 2k8bA8 GLU 51 HA 0.07 0.12 0.54 -0.75 4.29 4.26 2k8bA8 GLU 51 HB2 0.15 -0.03 0.11 -0.04 2.09 2.28 2k8bA8 GLU 51 HB3 0.07 -0.07 0.07 -0.04 1.99 2.02 2k8bA8 GLU 51 HG2 0.08 0.06 0.03 -0.04 2.34 2.47 2k8bA8 GLU 51 HG3 0.20 0.08 0.12 -0.04 2.34 2.69 2k8bA8 ASP 52 H 0.04 0.23 0.20 -0.55 8.40 8.33 2k8bA8 ASP 52 HA 0.04 0.04 0.30 -0.75 4.63 4.26 2k8bA8 ASP 52 HB2 0.02 -0.04 0.09 -0.04 2.71 2.74 2k8bA8 ASP 52 HB3 0.02 0.13 0.12 -0.04 2.70 2.93 2k8bA8 GLY 53 H 0.04 0.05 -0.33 -0.55 8.43 7.65 2k8bA8 GLY 53 HA2 0.02 0.13 0.59 -0.51 4.01 4.24 2k8bA8 GLY 53 HA3 0.02 0.03 0.30 -0.51 4.01 3.84 2k8bA8 ARG 54 H 0.06 0.39 -0.48 -0.55 8.46 7.87 2k8bA8 ARG 54 HA -0.02 0.20 0.91 -0.75 4.34 4.68 2k8bA8 ARG 54 HB2 0.20 0.12 0.10 -0.04 1.90 2.28 2k8bA8 ARG 54 HB3 -0.12 0.00 0.13 -0.04 1.80 1.77 2k8bA8 ARG 54 HG2 0.02 -0.12 -0.25 -0.04 1.67 1.28 2k8bA8 ARG 54 HG3 -0.00 -0.00 0.01 -0.04 1.67 1.63 2k8bA8 ARG 54 HD2 -0.18 -0.05 0.07 -0.04 3.22 3.01 2k8bA8 ARG 54 HD3 -0.07 0.06 -0.05 -0.04 3.22 3.13 2k8bA8 THR 55 H -0.04 0.11 0.18 -0.55 8.28 7.98 2k8bA8 THR 55 HA 0.03 0.22 0.95 -0.75 4.39 4.83 2k8bA8 THR 55 HB 0.00 0.10 0.15 -0.04 4.32 4.53 2k8bA8 THR 55 HG23 -0.00 0.03 -0.23 -0.04 1.22 0.97 2k8bA8 LEU 56 H 0.02 0.42 0.16 -0.55 8.37 8.43 2k8bA8 LEU 56 HA 0.08 0.12 0.49 -0.75 4.35 4.28 2k8bA8 LEU 56 HB2 -0.01 0.03 0.09 -0.04 1.64 1.71 2k8bA8 LEU 56 HB3 -0.03 0.07 -0.04 -0.04 1.64 1.60 2k8bA8 LEU 56 HG -0.03 -0.04 -0.08 -0.04 1.64 1.45 2k8bA8 LEU 56 HD13 -0.02 0.04 -0.06 -0.04 0.93 0.84 2k8bA8 LEU 56 HD23 -0.08 0.02 -0.15 -0.04 0.89 0.63 2k8bA8 SER 57 H 0.01 0.22 0.01 -0.55 8.46 8.15 2k8bA8 SER 57 HA 0.01 0.12 0.43 -0.75 4.49 4.30 2k8bA8 SER 57 HB2 -0.01 0.04 -0.04 -0.04 3.95 3.89 2k8bA8 SER 57 HB3 -0.01 0.05 0.09 -0.04 3.93 4.03 2k8bA8 ASP 58 H -0.02 0.04 -0.66 -0.55 8.40 7.21 2k8bA8 ASP 58 HA -0.11 0.10 0.36 -0.75 4.63 4.23 2k8bA8 ASP 58 HB2 -0.17 0.24 0.16 -0.04 2.71 2.90 2k8bA8 ASP 58 HB3 -0.56 0.07 -0.04 -0.04 2.70 2.13 2k8bA8 TYR 59 H 0.09 0.23 -0.26 -0.55 8.29 7.80 2k8bA8 TYR 59 HA 0.05 0.17 0.64 -0.75 4.56 4.67 2k8bA8 TYR 59 HB2 0.09 0.02 -0.04 -0.04 3.06 3.09 2k8bA8 TYR 59 HB3 0.14 0.01 0.06 -0.04 2.98 3.15 2k8bA8 TYR 59 HD2 0.04 0.08 -0.00 -0.04 7.15 7.23 2k8bA8 TYR 59 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 2k8bA8 ASN 60 H 0.06 0.09 -0.85 -0.55 8.53 7.29 2k8bA8 ASN 60 HA 0.04 0.01 0.26 -0.75 4.76 4.32 2k8bA8 ASN 60 HB2 0.04 0.03 -0.19 -0.04 2.88 2.72 2k8bA8 ASN 60 HB3 0.08 0.09 0.13 -0.04 2.79 3.06 2k8bA8 ASN 60 HD21 0.02 0.07 0.01 -0.04 7.03 7.08 2k8bA8 ASN 60 HD22 0.02 -0.05 -0.01 -0.04 7.74 7.66 2k8bA8 ILE 61 H 0.07 0.42 -0.07 -0.55 8.25 8.11 2k8bA8 ILE 61 HA 0.09 0.06 0.47 -0.75 4.18 4.05 2k8bA8 ILE 61 HB -0.08 -0.07 0.03 -0.04 1.89 1.72 2k8bA8 ILE 61 HG12 -0.10 0.03 -0.12 -0.04 1.49 1.26 2k8bA8 ILE 61 HG13 0.12 0.03 -0.06 -0.04 1.21 1.25 2k8bA8 ILE 61 HG23 -0.42 0.02 -0.17 -0.04 0.93 0.32 2k8bA8 ILE 61 HD13 -0.19 -0.04 -0.04 -0.04 0.88 0.56 2k8bA8 GLN 62 H 0.07 0.13 0.16 -0.55 8.47 8.27 2k8bA8 GLN 62 HA -0.01 0.06 0.49 -0.75 4.36 4.15 2k8bA8 GLN 62 HB2 0.06 0.01 0.13 -0.04 2.15 2.30 2k8bA8 GLN 62 HB3 0.02 0.15 -0.07 -0.04 2.02 2.07 2k8bA8 GLN 62 HG2 0.02 0.01 0.01 -0.04 2.40 2.39 2k8bA8 GLN 62 HG3 0.03 0.01 0.03 -0.04 2.39 2.41 2k8bA8 GLN 62 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 2k8bA8 GLN 62 HE22 0.00 -0.02 0.02 -0.04 7.69 7.66 2k8bA8 LYS 63 H -0.04 0.07 0.11 -0.55 8.42 8.01 2k8bA8 LYS 63 HA -0.13 0.06 0.36 -0.75 4.32 3.86 2k8bA8 LYS 63 HB2 -0.10 0.01 0.12 -0.04 1.87 1.86 2k8bA8 LYS 63 HB3 -0.06 -0.00 0.13 -0.04 1.79 1.82 2k8bA8 LYS 63 HG2 -0.03 -0.04 0.09 -0.04 1.46 1.44 2k8bA8 LYS 63 HG3 -0.04 0.06 -0.13 -0.04 1.46 1.30 2k8bA8 LYS 63 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 2k8bA8 LYS 63 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 2k8bA8 LYS 63 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 2k8bA8 LYS 63 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 2k8bA8 GLU 64 H -0.29 0.49 0.32 -0.55 8.60 8.57 2k8bA8 GLU 64 HA -0.83 -0.01 0.44 -0.75 4.29 3.13 2k8bA8 GLU 64 HB2 -0.06 0.14 -0.01 -0.04 2.09 2.12 2k8bA8 GLU 64 HB3 -0.00 -0.02 0.15 -0.04 1.99 2.08 2k8bA8 GLU 64 HG2 -0.44 0.02 0.02 -0.04 2.34 1.90 2k8bA8 GLU 64 HG3 -0.19 -0.08 -0.10 -0.04 2.34 1.92 2k8bA8 SER 65 H -0.20 -0.00 0.03 -0.55 8.46 7.74 2k8bA8 SER 65 HA 0.08 0.20 0.71 -0.75 4.49 4.72 2k8bA8 SER 65 HB2 -0.01 -0.04 -0.10 -0.04 3.95 3.76 2k8bA8 SER 65 HB3 0.07 0.03 -0.01 -0.04 3.93 3.98 2k8bA8 THR 66 H 0.24 0.14 0.11 -0.55 8.28 8.22 2k8bA8 THR 66 HA 0.13 0.24 0.83 -0.75 4.39 4.84 2k8bA8 THR 66 HB 0.18 -0.05 0.25 -0.04 4.32 4.66 2k8bA8 THR 66 HG23 0.10 0.02 -0.02 -0.04 1.22 1.28 2k8bA8 LEU 67 H 0.07 0.69 0.26 -0.55 8.37 8.84 2k8bA8 LEU 67 HA 0.32 0.15 0.78 -0.75 4.35 4.86 2k8bA8 LEU 67 HB2 -0.02 0.05 -0.11 -0.04 1.64 1.52 2k8bA8 LEU 67 HB3 0.02 -0.02 -0.05 -0.04 1.64 1.55 2k8bA8 LEU 67 HG -0.17 0.02 -0.10 -0.04 1.64 1.34 2k8bA8 LEU 67 HD13 -0.33 -0.04 -0.27 -0.04 0.93 0.25 2k8bA8 LEU 67 HD23 -0.16 -0.01 -0.16 -0.04 0.89 0.52 2k8bA8 HIS 68 H 0.19 0.43 0.27 -0.55 8.41 8.76 2k8bA8 HIS 68 HA 0.04 0.34 1.01 -0.75 4.63 5.27 2k8bA8 HIS 68 HB2 0.04 0.01 0.08 -0.04 3.26 3.36 2k8bA8 HIS 68 HB3 0.03 -0.01 -0.07 -0.04 3.20 3.10 2k8bA8 HIS 68 HD2 0.06 0.05 -0.29 -0.04 6.97 6.75 2k8bA8 HIS 68 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.65 2k8bA8 LEU 69 H 0.04 0.69 0.10 -0.55 8.37 8.65 2k8bA8 LEU 69 HA 0.04 0.17 0.93 -0.75 4.35 4.74 2k8bA8 LEU 69 HB2 0.01 -0.04 -0.12 -0.04 1.64 1.45 2k8bA8 LEU 69 HB3 0.02 -0.08 0.03 -0.04 1.64 1.56 2k8bA8 LEU 69 HG 0.02 0.00 -0.22 -0.04 1.64 1.40 2k8bA8 LEU 69 HD13 0.02 0.03 -0.10 -0.04 0.93 0.83 2k8bA8 LEU 69 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 2k8bA8 VAL 70 H 0.04 0.75 0.36 -0.55 8.24 8.84 2k8bA8 VAL 70 HA 0.03 0.11 0.89 -0.75 4.13 4.42 2k8bA8 VAL 70 HB 0.02 0.09 0.03 -0.04 2.12 2.23 2k8bA8 VAL 70 HG13 0.02 -0.02 0.08 -0.04 0.97 1.01 2k8bA8 VAL 70 HG23 0.05 0.03 -0.23 -0.04 0.95 0.76 2k8bA8 LEU 71 H 0.02 0.09 0.12 -0.55 8.37 8.05 2k8bA8 LEU 71 HA 0.01 0.29 0.90 -0.75 4.35 4.80 2k8bA8 LEU 71 HB2 0.01 0.04 0.08 -0.04 1.64 1.73 2k8bA8 LEU 71 HB3 0.01 -0.05 0.24 -0.04 1.64 1.79 2k8bA8 LEU 71 HG 0.01 0.05 -0.27 -0.04 1.64 1.39 2k8bA8 LEU 71 HD13 0.01 -0.03 -0.00 -0.04 0.93 0.87 2k8bA8 LEU 71 HD23 0.01 0.02 0.04 -0.04 0.89 0.92 2k8bA8 ARG 72 H 0.01 0.18 0.16 -0.55 8.46 8.25 2k8bA8 ARG 72 HA 0.01 0.14 0.88 -0.75 4.34 4.61 2k8bA8 ARG 72 HB2 0.01 0.19 0.07 -0.04 1.90 2.13 2k8bA8 ARG 72 HB3 0.01 0.01 0.05 -0.04 1.80 1.82 2k8bA8 ARG 72 HG2 0.01 -0.07 0.09 -0.04 1.67 1.66 2k8bA8 ARG 72 HG3 0.01 -0.04 0.09 -0.04 1.67 1.69 2k8bA8 ARG 72 HD2 0.01 0.01 0.10 -0.04 3.22 3.29 2k8bA8 ARG 72 HD3 0.01 0.05 0.11 -0.04 3.22 3.34 2k8bA8 LEU 73 H 0.00 0.09 0.17 -0.55 8.37 8.09 2k8bA8 LEU 73 HA 0.00 0.17 0.73 -0.75 4.35 4.50 2k8bA8 LEU 73 HB2 0.00 0.02 0.05 -0.04 1.64 1.66 2k8bA8 LEU 73 HB3 0.00 -0.03 0.09 -0.04 1.64 1.66 2k8bA8 LEU 73 HG 0.00 -0.00 -0.11 -0.04 1.64 1.50 2k8bA8 LEU 73 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 2k8bA8 LEU 73 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.82 2k8bA8 ARG 74 H 0.00 -0.00 0.08 -0.55 8.46 7.99 2k8bA8 ARG 74 HA 0.00 0.23 0.79 -0.75 4.34 4.62 2k8bA8 ARG 74 HB2 0.00 0.01 -0.03 -0.04 1.90 1.84 2k8bA8 ARG 74 HB3 0.00 -0.13 0.11 -0.04 1.80 1.74 2k8bA8 ARG 74 HG2 0.00 0.06 -0.02 -0.04 1.67 1.68 2k8bA8 ARG 74 HG3 0.00 -0.06 -0.34 -0.04 1.67 1.23 2k8bA8 ARG 74 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 2k8bA8 ARG 74 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 2k8bA8 GLY 75 H 0.00 0.10 0.07 -0.55 8.43 8.06 2k8bA8 GLY 75 HA2 0.00 0.25 0.91 -0.51 4.01 4.66 2k8bA8 GLY 75 HA3 0.00 -0.01 0.33 -0.51 4.01 3.82 2k8bA8 GLY 76 H 0.00 0.06 0.07 -0.55 8.43 8.01 2k8bA8 GLY 76 HA2 0.00 0.24 0.49 -0.51 4.01 4.23 2k8bA8 GLY 76 HA3 0.00 0.05 0.20 -0.51 4.01 3.76