============================================================================= 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 -9.606 3.953 -12.193 -99.200 -91.000 PHE 45 1.000 -8.275 7.986 -0.752 -99.200 -91.000 TYR 59 0.840 -12.686 7.471 5.635 -99.200 -91.000 HIS 68 0.900 -1.680 -0.802 -2.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8cA9 MET 1 HA -0.05 -0.10 0.24 -0.75 4.52 3.85 2k8cA9 MET 1 HB2 -0.06 -0.10 -0.05 -0.04 2.15 1.90 2k8cA9 MET 1 HB3 -0.03 -0.02 0.04 -0.04 2.03 1.98 2k8cA9 MET 1 HG2 -0.04 -0.03 -0.05 -0.04 2.63 2.46 2k8cA9 MET 1 HG3 -0.06 -0.02 -0.02 -0.04 2.56 2.42 2k8cA9 MET 1 HE3 -0.03 0.04 -0.15 -0.04 2.10 1.92 2k8cA9 GLN 2 H -0.10 0.10 0.06 -0.55 8.47 7.98 2k8cA9 GLN 2 HA -0.15 0.43 1.09 -0.75 4.36 4.98 2k8cA9 GLN 2 HB2 -0.11 -0.03 -0.01 -0.04 2.15 1.95 2k8cA9 GLN 2 HB3 -0.24 -0.03 0.13 -0.04 2.02 1.84 2k8cA9 GLN 2 HG2 -0.21 0.02 -0.40 -0.04 2.40 1.78 2k8cA9 GLN 2 HG3 -0.11 -0.05 -0.47 -0.04 2.39 1.73 2k8cA9 GLN 2 HE21 -0.06 -0.03 -0.15 -0.04 6.97 6.69 2k8cA9 GLN 2 HE22 -0.04 -0.00 -0.06 -0.04 7.69 7.54 2k8cA9 ILE 3 H -0.17 0.37 0.15 -0.55 8.25 8.05 2k8cA9 ILE 3 HA -0.27 0.02 0.68 -0.75 4.18 3.85 2k8cA9 ILE 3 HB -0.07 0.11 0.04 -0.04 1.89 1.93 2k8cA9 ILE 3 HG12 -0.10 -0.06 -0.21 -0.04 1.49 1.08 2k8cA9 ILE 3 HG13 -0.08 -0.02 -0.17 -0.04 1.21 0.90 2k8cA9 ILE 3 HG23 -0.11 -0.03 -0.08 -0.04 0.93 0.68 2k8cA9 ILE 3 HD13 -0.09 0.06 -0.01 -0.04 0.88 0.79 2k8cA9 PHE 4 H 0.06 0.51 0.23 -0.55 8.34 8.59 2k8cA9 PHE 4 HA -0.00 0.26 0.99 -0.75 4.62 5.11 2k8cA9 PHE 4 HB2 0.02 0.03 0.14 -0.04 3.15 3.30 2k8cA9 PHE 4 HB3 0.01 0.00 -0.05 -0.04 3.06 2.98 2k8cA9 PHE 4 HD2 0.01 0.06 -0.16 -0.04 7.28 7.15 2k8cA9 PHE 4 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.29 2k8cA9 PHE 4 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.23 2k8cA9 VAL 5 H 0.08 0.87 0.30 -0.55 8.24 8.93 2k8cA9 VAL 5 HA 0.06 0.19 0.93 -0.75 4.13 4.55 2k8cA9 VAL 5 HB 0.00 -0.03 -0.17 -0.04 2.12 1.88 2k8cA9 VAL 5 HG13 -0.00 -0.00 -0.03 -0.04 0.97 0.89 2k8cA9 VAL 5 HG23 -0.02 -0.02 -0.36 -0.04 0.95 0.50 2k8cA9 LYS 6 H 0.02 0.91 0.33 -0.55 8.42 9.13 2k8cA9 LYS 6 HA -0.03 0.13 0.80 -0.75 4.32 4.46 2k8cA9 LYS 6 HB2 0.06 -0.02 0.08 -0.04 1.87 1.95 2k8cA9 LYS 6 HB3 0.06 -0.02 0.21 -0.04 1.79 2.00 2k8cA9 LYS 6 HG2 -0.01 0.13 -0.14 -0.04 1.46 1.40 2k8cA9 LYS 6 HG3 0.01 0.07 -0.12 -0.04 1.46 1.39 2k8cA9 LYS 6 HD2 0.19 -0.03 -0.02 -0.04 1.69 1.79 2k8cA9 LYS 6 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.69 2k8cA9 LYS 6 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 2k8cA9 LYS 6 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.99 2k8cA9 THR 7 H -0.09 0.76 0.22 -0.55 8.28 8.62 2k8cA9 THR 7 HA -0.22 0.16 0.65 -0.75 4.39 4.23 2k8cA9 THR 7 HB -0.05 -0.17 0.22 -0.04 4.32 4.28 2k8cA9 THR 7 HG23 -0.05 0.05 0.02 -0.04 1.22 1.21 2k8cA9 LEU 8 H -0.06 0.16 0.21 -0.55 8.37 8.14 2k8cA9 LEU 8 HA 0.10 0.18 0.53 -0.75 4.35 4.41 2k8cA9 LEU 8 HB2 0.04 0.08 0.19 -0.04 1.64 1.90 2k8cA9 LEU 8 HB3 0.02 -0.03 0.09 -0.04 1.64 1.68 2k8cA9 LEU 8 HG 0.04 0.01 0.04 -0.04 1.64 1.69 2k8cA9 LEU 8 HD13 0.10 0.01 0.07 -0.04 0.93 1.07 2k8cA9 LEU 8 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 2k8cA9 THR 9 H -0.01 0.02 -0.13 -0.55 8.28 7.61 2k8cA9 THR 9 HA 0.01 0.23 0.63 -0.75 4.39 4.51 2k8cA9 THR 9 HB 0.00 0.02 0.06 -0.04 4.32 4.36 2k8cA9 THR 9 HG23 -0.01 -0.05 -0.04 -0.04 1.22 1.08 2k8cA9 GLY 10 H -0.00 0.24 -0.72 -0.55 8.43 7.41 2k8cA9 GLY 10 HA2 0.03 0.09 0.21 -0.51 4.01 3.83 2k8cA9 GLY 10 HA3 0.01 0.17 0.58 -0.51 4.01 4.26 2k8cA9 LYS 11 H -0.01 -0.03 -0.59 -0.55 8.42 7.24 2k8cA9 LYS 11 HA 0.00 0.08 0.37 -0.75 4.32 4.02 2k8cA9 LYS 11 HB2 -0.00 0.02 0.02 -0.04 1.87 1.86 2k8cA9 LYS 11 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.71 2k8cA9 LYS 11 HG2 0.01 0.06 -0.17 -0.04 1.46 1.31 2k8cA9 LYS 11 HG3 0.00 0.03 -0.00 -0.04 1.46 1.45 2k8cA9 LYS 11 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 2k8cA9 LYS 11 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.56 2k8cA9 LYS 11 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2k8cA9 LYS 11 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 2k8cA9 THR 12 H 0.01 0.16 0.20 -0.55 8.28 8.10 2k8cA9 THR 12 HA 0.02 0.23 0.97 -0.75 4.39 4.85 2k8cA9 THR 12 HB 0.04 -0.03 0.12 -0.04 4.32 4.41 2k8cA9 THR 12 HG23 0.08 0.00 -0.20 -0.04 1.22 1.06 2k8cA9 ILE 13 H 0.03 0.73 0.32 -0.55 8.25 8.78 2k8cA9 ILE 13 HA 0.04 0.16 0.83 -0.75 4.18 4.45 2k8cA9 ILE 13 HB 0.00 -0.03 -0.04 -0.04 1.89 1.79 2k8cA9 ILE 13 HG12 0.00 -0.01 -0.18 -0.04 1.49 1.26 2k8cA9 ILE 13 HG13 -0.00 0.13 0.01 -0.04 1.21 1.31 2k8cA9 ILE 13 HG23 0.00 0.01 0.01 -0.04 0.93 0.91 2k8cA9 ILE 13 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.77 2k8cA9 THR 14 H 0.02 0.19 0.15 -0.55 8.28 8.09 2k8cA9 THR 14 HA -0.10 0.35 1.07 -0.75 4.39 4.96 2k8cA9 THR 14 HB -0.05 -0.04 0.04 -0.04 4.32 4.23 2k8cA9 THR 14 HG23 -0.49 0.02 -0.19 -0.04 1.22 0.52 2k8cA9 LEU 15 H -0.12 0.53 0.17 -0.55 8.37 8.40 2k8cA9 LEU 15 HA -0.05 0.16 0.95 -0.75 4.35 4.65 2k8cA9 LEU 15 HB2 -0.06 -0.02 0.00 -0.04 1.64 1.52 2k8cA9 LEU 15 HB3 -0.05 0.03 -0.13 -0.04 1.64 1.45 2k8cA9 LEU 15 HG -0.03 0.01 -0.13 -0.04 1.64 1.44 2k8cA9 LEU 15 HD13 -0.03 0.03 -0.04 -0.04 0.93 0.85 2k8cA9 LEU 15 HD23 -0.02 0.01 -0.40 -0.04 0.89 0.44 2k8cA9 GLU 16 H -0.05 0.16 0.14 -0.55 8.60 8.31 2k8cA9 GLU 16 HA -0.08 0.27 0.95 -0.75 4.29 4.67 2k8cA9 GLU 16 HB2 -0.04 0.06 -0.05 -0.04 2.09 2.02 2k8cA9 GLU 16 HB3 -0.06 -0.02 -0.01 -0.04 1.99 1.85 2k8cA9 GLU 16 HG2 -0.03 -0.01 0.14 -0.04 2.34 2.40 2k8cA9 GLU 16 HG3 -0.03 -0.00 0.01 -0.04 2.34 2.28 2k8cA9 VAL 17 H -0.06 0.94 0.39 -0.55 8.24 8.96 2k8cA9 VAL 17 HA -0.03 0.07 0.72 -0.75 4.13 4.14 2k8cA9 VAL 17 HB -0.03 -0.05 0.09 -0.04 2.12 2.08 2k8cA9 VAL 17 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.66 2k8cA9 VAL 17 HG23 -0.05 0.01 -0.13 -0.04 0.95 0.73 2k8cA9 GLU 18 H -0.02 0.06 0.18 -0.55 8.60 8.27 2k8cA9 GLU 18 HA -0.02 0.36 0.85 -0.75 4.29 4.72 2k8cA9 GLU 18 HB2 -0.02 -0.03 0.13 -0.04 2.09 2.13 2k8cA9 GLU 18 HB3 -0.02 -0.16 0.08 -0.04 1.99 1.86 2k8cA9 GLU 18 HG2 -0.02 0.04 -0.09 -0.04 2.34 2.23 2k8cA9 GLU 18 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 2k8cA9 PRO 19 HA -0.02 0.08 0.44 -0.51 4.44 4.42 2k8cA9 PRO 19 HB2 -0.01 0.00 0.00 -0.04 2.28 2.23 2k8cA9 PRO 19 HB3 -0.01 0.10 0.11 -0.04 2.02 2.18 2k8cA9 PRO 19 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 2k8cA9 PRO 19 HG3 -0.01 0.11 0.09 -0.04 2.03 2.18 2k8cA9 PRO 19 HD2 -0.02 0.08 0.28 -0.04 3.68 3.98 2k8cA9 PRO 19 HD3 -0.02 0.29 0.23 -0.04 3.65 4.11 2k8cA9 SER 20 H -0.02 0.13 -0.27 -0.55 8.46 7.76 2k8cA9 SER 20 HA -0.02 0.12 0.57 -0.75 4.49 4.41 2k8cA9 SER 20 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 2k8cA9 SER 20 HB3 -0.01 0.03 0.05 -0.04 3.93 3.96 2k8cA9 ASP 21 H -0.02 0.28 -0.53 -0.55 8.40 7.59 2k8cA9 ASP 21 HA -0.01 0.02 0.53 -0.75 4.63 4.42 2k8cA9 ASP 21 HB2 -0.02 -0.11 0.23 -0.04 2.71 2.77 2k8cA9 ASP 21 HB3 -0.02 0.05 0.04 -0.04 2.70 2.73 2k8cA9 THR 22 H -0.01 0.10 0.24 -0.55 8.28 8.06 2k8cA9 THR 22 HA -0.01 0.24 0.65 -0.75 4.39 4.52 2k8cA9 THR 22 HB -0.00 -0.04 0.16 -0.04 4.32 4.39 2k8cA9 THR 22 HG23 -0.01 0.05 0.06 -0.04 1.22 1.27 2k8cA9 ILE 23 H 0.01 0.71 0.38 -0.55 8.25 8.81 2k8cA9 ILE 23 HA 0.01 0.03 0.33 -0.75 4.18 3.80 2k8cA9 ILE 23 HB 0.04 0.16 0.11 -0.04 1.89 2.16 2k8cA9 ILE 23 HG12 0.05 0.22 -0.15 -0.04 1.49 1.57 2k8cA9 ILE 23 HG13 0.14 -0.01 -0.14 -0.04 1.21 1.15 2k8cA9 ILE 23 HG23 0.04 0.02 -0.20 -0.04 0.93 0.74 2k8cA9 ILE 23 HD13 0.05 -0.01 -0.15 -0.04 0.88 0.72 2k8cA9 GLU 24 H 0.01 0.28 -0.08 -0.55 8.60 8.25 2k8cA9 GLU 24 HA 0.01 0.11 0.39 -0.75 4.29 4.05 2k8cA9 GLU 24 HB2 0.00 0.04 -0.02 -0.04 2.09 2.08 2k8cA9 GLU 24 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 2k8cA9 GLU 24 HG2 0.00 0.04 0.04 -0.04 2.34 2.39 2k8cA9 GLU 24 HG3 0.00 -0.15 0.07 -0.04 2.34 2.22 2k8cA9 ASN 25 H -0.00 0.21 -0.28 -0.55 8.53 7.91 2k8cA9 ASN 25 HA -0.00 0.07 0.47 -0.75 4.76 4.54 2k8cA9 ASN 25 HB2 -0.01 -0.06 0.14 -0.04 2.88 2.92 2k8cA9 ASN 25 HB3 -0.01 0.08 0.07 -0.04 2.79 2.89 2k8cA9 ASN 25 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.95 2k8cA9 ASN 25 HD22 -0.01 0.03 0.01 -0.04 7.74 7.73 2k8cA9 VAL 26 H -0.01 0.44 -0.21 -0.55 8.24 7.91 2k8cA9 VAL 26 HA -0.02 0.05 0.41 -0.75 4.13 3.82 2k8cA9 VAL 26 HB -0.01 0.15 0.10 -0.04 2.12 2.32 2k8cA9 VAL 26 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.75 2k8cA9 VAL 26 HG23 -0.02 0.05 -0.15 -0.04 0.95 0.79 2k8cA9 LYS 27 H -0.00 0.67 -0.10 -0.55 8.42 8.43 2k8cA9 LYS 27 HA -0.00 0.03 0.35 -0.75 4.32 3.94 2k8cA9 LYS 27 HB2 0.00 0.10 0.14 -0.04 1.87 2.08 2k8cA9 LYS 27 HB3 0.00 -0.05 0.05 -0.04 1.79 1.75 2k8cA9 LYS 27 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.35 2k8cA9 LYS 27 HG3 0.01 0.10 0.02 -0.04 1.46 1.54 2k8cA9 LYS 27 HD2 0.02 0.07 -0.10 -0.04 1.69 1.63 2k8cA9 LYS 27 HD3 0.01 -0.12 -0.26 -0.04 1.68 1.27 2k8cA9 LYS 27 HE2 0.01 -0.11 0.04 -0.04 2.99 2.89 2k8cA9 LYS 27 HE3 0.01 0.08 0.00 -0.04 2.99 3.04 2k8cA9 ALA 28 H -0.00 0.35 -0.43 -0.55 8.40 7.77 2k8cA9 ALA 28 HA -0.00 0.02 0.48 -0.75 4.34 4.09 2k8cA9 ALA 28 HB3 -0.00 0.06 0.13 -0.04 1.41 1.56 2k8cA9 LYS 29 H -0.01 0.46 -0.24 -0.55 8.42 8.08 2k8cA9 LYS 29 HA -0.01 0.03 0.44 -0.75 4.32 4.03 2k8cA9 LYS 29 HB2 -0.02 0.21 0.15 -0.04 1.87 2.18 2k8cA9 LYS 29 HB3 -0.02 -0.05 0.10 -0.04 1.79 1.78 2k8cA9 LYS 29 HG2 -0.01 -0.05 0.07 -0.04 1.46 1.42 2k8cA9 LYS 29 HG3 -0.01 0.19 0.12 -0.04 1.46 1.72 2k8cA9 LYS 29 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 2k8cA9 LYS 29 HD3 -0.02 0.05 0.07 -0.04 1.68 1.74 2k8cA9 LYS 29 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 2k8cA9 LYS 29 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.85 2k8cA9 ILE 30 H -0.01 0.33 -0.56 -0.55 8.25 7.46 2k8cA9 ILE 30 HA -0.01 0.02 0.49 -0.75 4.18 3.93 2k8cA9 ILE 30 HB -0.01 0.32 0.10 -0.04 1.89 2.26 2k8cA9 ILE 30 HG12 -0.01 -0.06 -0.06 -0.04 1.49 1.31 2k8cA9 ILE 30 HG13 -0.01 0.26 0.05 -0.04 1.21 1.47 2k8cA9 ILE 30 HG23 -0.01 -0.04 -0.04 -0.04 0.93 0.80 2k8cA9 ILE 30 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 2k8cA9 GLN 31 H -0.01 0.33 -0.26 -0.55 8.47 7.99 2k8cA9 GLN 31 HA -0.00 -0.12 0.24 -0.75 4.36 3.73 2k8cA9 GLN 31 HB2 -0.00 0.07 0.01 -0.04 2.15 2.19 2k8cA9 GLN 31 HB3 -0.00 0.09 0.01 -0.04 2.02 2.08 2k8cA9 GLN 31 HG2 -0.00 0.02 -0.16 -0.04 2.40 2.22 2k8cA9 GLN 31 HG3 -0.00 -0.01 -0.66 -0.04 2.39 1.69 2k8cA9 GLN 31 HE21 -0.00 0.06 -0.05 -0.04 6.97 6.94 2k8cA9 GLN 31 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.59 2k8cA9 ASP 32 H -0.01 0.25 -0.36 -0.55 8.40 7.73 2k8cA9 ASP 32 HA -0.00 0.08 0.47 -0.75 4.63 4.42 2k8cA9 ASP 32 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.71 2k8cA9 ASP 32 HB3 -0.01 0.07 0.18 -0.04 2.70 2.90 2k8cA9 LYS 33 H -0.01 0.39 -0.12 -0.55 8.42 8.13 2k8cA9 LYS 33 HA -0.01 0.11 0.57 -0.75 4.32 4.24 2k8cA9 LYS 33 HB2 -0.01 -0.03 0.18 -0.04 1.87 1.98 2k8cA9 LYS 33 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 2k8cA9 LYS 33 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.39 2k8cA9 LYS 33 HG3 -0.01 0.15 0.10 -0.04 1.46 1.66 2k8cA9 LYS 33 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 2k8cA9 LYS 33 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 2k8cA9 LYS 33 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 2k8cA9 LYS 33 HE3 -0.02 -0.02 0.06 -0.04 2.99 2.97 2k8cA9 GLU 34 H -0.01 0.35 0.09 -0.55 8.60 8.49 2k8cA9 GLU 34 HA -0.00 0.13 0.67 -0.75 4.29 4.33 2k8cA9 GLU 34 HB2 -0.01 0.14 0.20 -0.04 2.09 2.39 2k8cA9 GLU 34 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.91 2k8cA9 GLU 34 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.25 2k8cA9 GLU 34 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 2k8cA9 GLY 35 H -0.00 0.27 0.05 -0.55 8.43 8.20 2k8cA9 GLY 35 HA2 -0.00 0.34 0.31 -0.51 4.01 4.15 2k8cA9 GLY 35 HA3 -0.00 0.16 0.80 -0.51 4.01 4.46 2k8cA9 ILE 36 H -0.00 0.10 -0.13 -0.55 8.25 7.66 2k8cA9 ILE 36 HA -0.00 0.16 0.58 -0.75 4.18 4.17 2k8cA9 ILE 36 HB -0.00 -0.05 -0.04 -0.04 1.89 1.75 2k8cA9 ILE 36 HG12 -0.00 0.05 -0.13 -0.04 1.49 1.36 2k8cA9 ILE 36 HG13 -0.00 -0.04 -0.18 -0.04 1.21 0.95 2k8cA9 ILE 36 HG23 -0.00 0.02 -0.17 -0.04 0.93 0.74 2k8cA9 ILE 36 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 2k8cA9 PRO 37 HA 0.00 0.12 0.38 -0.51 4.44 4.43 2k8cA9 PRO 37 HB2 0.00 -0.20 0.03 -0.04 2.28 2.07 2k8cA9 PRO 37 HB3 0.00 0.10 0.11 -0.04 2.02 2.19 2k8cA9 PRO 37 HG2 0.00 -0.08 0.09 -0.04 2.03 2.00 2k8cA9 PRO 37 HG3 0.00 0.09 0.10 -0.04 2.03 2.17 2k8cA9 PRO 37 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 2k8cA9 PRO 37 HD3 0.00 0.41 0.30 -0.04 3.65 4.32 2k8cA9 PRO 38 HA 0.00 0.12 0.32 -0.51 4.44 4.38 2k8cA9 PRO 38 HB2 0.01 0.02 -0.04 -0.04 2.28 2.22 2k8cA9 PRO 38 HB3 0.00 -0.02 -0.15 -0.04 2.02 1.81 2k8cA9 PRO 38 HG2 0.00 0.00 0.03 -0.04 2.03 2.02 2k8cA9 PRO 38 HG3 0.00 0.05 -0.01 -0.04 2.03 2.03 2k8cA9 PRO 38 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 2k8cA9 PRO 38 HD3 -0.00 0.24 0.17 -0.04 3.65 4.02 2k8cA9 ASP 39 H 0.00 0.05 -0.36 -0.55 8.40 7.55 2k8cA9 ASP 39 HA 0.01 0.11 0.46 -0.75 4.63 4.46 2k8cA9 ASP 39 HB2 0.00 -0.03 0.06 -0.04 2.71 2.70 2k8cA9 ASP 39 HB3 0.00 0.01 0.01 -0.04 2.70 2.68 2k8cA9 GLN 40 H 0.01 0.12 -0.26 -0.55 8.47 7.79 2k8cA9 GLN 40 HA 0.01 0.20 0.68 -0.75 4.36 4.49 2k8cA9 GLN 40 HB2 0.00 0.01 0.06 -0.04 2.15 2.18 2k8cA9 GLN 40 HB3 0.01 -0.02 0.14 -0.04 2.02 2.10 2k8cA9 GLN 40 HG2 0.00 -0.01 0.01 -0.04 2.40 2.37 2k8cA9 GLN 40 HG3 0.01 0.06 -0.02 -0.04 2.39 2.40 2k8cA9 GLN 40 HE21 0.00 0.04 -0.08 -0.04 6.97 6.90 2k8cA9 GLN 40 HE22 0.00 -0.03 -0.07 -0.04 7.69 7.55 2k8cA9 GLN 41 H 0.01 0.13 -0.55 -0.55 8.47 7.51 2k8cA9 GLN 41 HA 0.01 0.21 0.95 -0.75 4.36 4.78 2k8cA9 GLN 41 HB2 0.01 -0.05 -0.01 -0.04 2.15 2.06 2k8cA9 GLN 41 HB3 0.00 0.10 -0.17 -0.04 2.02 1.91 2k8cA9 GLN 41 HG2 0.01 0.06 -0.02 -0.04 2.40 2.40 2k8cA9 GLN 41 HG3 0.01 -0.07 -0.37 -0.04 2.39 1.93 2k8cA9 GLN 41 HE21 0.00 0.12 -0.53 -0.04 6.97 6.51 2k8cA9 GLN 41 HE22 -0.00 0.07 -0.23 -0.04 7.69 7.49 2k8cA9 ARG 42 H 0.02 0.58 0.25 -0.55 8.46 8.75 2k8cA9 ARG 42 HA 0.02 0.09 0.70 -0.75 4.34 4.40 2k8cA9 ARG 42 HB2 0.02 0.08 -0.27 -0.04 1.90 1.69 2k8cA9 ARG 42 HB3 0.03 0.04 -0.06 -0.04 1.80 1.76 2k8cA9 ARG 42 HG2 0.03 -0.02 -0.35 -0.04 1.67 1.30 2k8cA9 ARG 42 HG3 0.03 -0.01 -0.03 -0.04 1.67 1.62 2k8cA9 ARG 42 HD2 0.03 0.02 -0.11 -0.04 3.22 3.12 2k8cA9 ARG 42 HD3 0.02 -0.05 -0.11 -0.04 3.22 3.04 2k8cA9 LEU 43 H 0.03 0.20 0.13 -0.55 8.37 8.19 2k8cA9 LEU 43 HA 0.05 0.29 1.01 -0.75 4.35 4.95 2k8cA9 LEU 43 HB2 0.03 -0.00 0.16 -0.04 1.64 1.78 2k8cA9 LEU 43 HB3 0.03 0.01 -0.04 -0.04 1.64 1.60 2k8cA9 LEU 43 HG 0.01 -0.03 -0.16 -0.04 1.64 1.43 2k8cA9 LEU 43 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 2k8cA9 LEU 43 HD23 0.01 0.01 -0.17 -0.04 0.89 0.71 2k8cA9 ILE 44 H 0.09 0.66 0.34 -0.55 8.25 8.80 2k8cA9 ILE 44 HA 0.04 0.21 0.96 -0.75 4.18 4.64 2k8cA9 ILE 44 HB 0.06 0.00 0.04 -0.04 1.89 1.96 2k8cA9 ILE 44 HG12 0.03 0.02 -0.29 -0.04 1.49 1.21 2k8cA9 ILE 44 HG13 0.06 0.03 -0.34 -0.04 1.21 0.92 2k8cA9 ILE 44 HG23 -0.01 -0.02 -0.33 -0.04 0.93 0.53 2k8cA9 ILE 44 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 2k8cA9 PHE 45 H 0.05 0.95 0.15 -0.55 8.34 8.94 2k8cA9 PHE 45 HA -0.03 0.15 0.96 -0.75 4.62 4.94 2k8cA9 PHE 45 HB2 -0.08 -0.04 -0.15 -0.04 3.15 2.84 2k8cA9 PHE 45 HB3 -0.20 0.04 0.08 -0.04 3.06 2.94 2k8cA9 PHE 45 HD2 -0.08 0.04 -0.02 -0.04 7.28 7.18 2k8cA9 PHE 45 HE2 0.00 0.02 -0.07 -0.04 7.38 7.29 2k8cA9 PHE 45 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 2k8cA9 ALA 46 H -0.33 0.24 0.10 -0.55 8.40 7.87 2k8cA9 ALA 46 HA -0.27 0.06 0.33 -0.75 4.34 3.70 2k8cA9 ALA 46 HB3 -0.41 0.06 0.07 -0.04 1.41 1.09 2k8cA9 GLY 47 H -0.10 0.04 -0.56 -0.55 8.43 7.27 2k8cA9 GLY 47 HA2 -0.05 -0.01 0.24 -0.51 4.01 3.68 2k8cA9 GLY 47 HA3 -0.06 0.22 0.78 -0.51 4.01 4.44 2k8cA9 LYS 48 H -0.08 0.36 -0.47 -0.55 8.42 7.67 2k8cA9 LYS 48 HA -0.01 0.04 0.55 -0.75 4.32 4.14 2k8cA9 LYS 48 HB2 -0.13 0.17 0.13 -0.04 1.87 1.99 2k8cA9 LYS 48 HB3 -0.14 0.04 -0.03 -0.04 1.79 1.61 2k8cA9 LYS 48 HG2 0.04 -0.03 0.03 -0.04 1.46 1.46 2k8cA9 LYS 48 HG3 -0.01 0.01 -0.02 -0.04 1.46 1.41 2k8cA9 LYS 48 HD2 0.03 0.05 0.02 -0.04 1.69 1.74 2k8cA9 LYS 48 HD3 0.21 -0.02 0.01 -0.04 1.68 1.84 2k8cA9 LYS 48 HE2 0.10 -0.03 0.01 -0.04 2.99 3.03 2k8cA9 LYS 48 HE3 0.05 0.01 0.01 -0.04 2.99 3.01 2k8cA9 GLN 49 H 0.02 0.11 0.20 -0.55 8.47 8.25 2k8cA9 GLN 49 HA 0.01 0.21 0.84 -0.75 4.36 4.67 2k8cA9 GLN 49 HB2 0.03 0.06 0.02 -0.04 2.15 2.22 2k8cA9 GLN 49 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 2k8cA9 GLN 49 HG2 0.06 -0.05 0.03 -0.04 2.40 2.40 2k8cA9 GLN 49 HG3 0.06 -0.04 -0.48 -0.04 2.39 1.89 2k8cA9 GLN 49 HE21 0.05 -0.05 -0.03 -0.04 6.97 6.90 2k8cA9 GLN 49 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 2k8cA9 LEU 50 H 0.03 0.77 0.26 -0.55 8.37 8.88 2k8cA9 LEU 50 HA 0.18 0.08 0.68 -0.75 4.35 4.54 2k8cA9 LEU 50 HB2 0.04 -0.05 0.19 -0.04 1.64 1.78 2k8cA9 LEU 50 HB3 0.09 -0.01 0.00 -0.04 1.64 1.68 2k8cA9 LEU 50 HG 0.00 0.07 -0.19 -0.04 1.64 1.48 2k8cA9 LEU 50 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 2k8cA9 LEU 50 HD23 -0.17 0.01 -0.20 -0.04 0.89 0.48 2k8cA9 GLU 51 H 0.21 0.27 0.08 -0.55 8.60 8.62 2k8cA9 GLU 51 HA 0.06 0.13 0.44 -0.75 4.29 4.16 2k8cA9 GLU 51 HB2 0.07 -0.01 -0.10 -0.04 2.09 2.00 2k8cA9 GLU 51 HB3 0.05 -0.07 0.08 -0.04 1.99 2.00 2k8cA9 GLU 51 HG2 0.08 0.01 -0.08 -0.04 2.34 2.31 2k8cA9 GLU 51 HG3 0.15 0.14 0.05 -0.04 2.34 2.63 2k8cA9 ASP 52 H 0.03 0.18 0.14 -0.55 8.40 8.20 2k8cA9 ASP 52 HA 0.02 0.01 0.40 -0.75 4.63 4.31 2k8cA9 ASP 52 HB2 0.01 0.00 0.14 -0.04 2.71 2.82 2k8cA9 ASP 52 HB3 0.01 -0.03 0.08 -0.04 2.70 2.73 2k8cA9 GLY 53 H 0.01 0.09 -0.11 -0.55 8.43 7.88 2k8cA9 GLY 53 HA2 -0.01 0.11 0.48 -0.51 4.01 4.08 2k8cA9 GLY 53 HA3 -0.01 0.03 0.36 -0.51 4.01 3.88 2k8cA9 ARG 54 H -0.00 0.49 -0.56 -0.55 8.46 7.84 2k8cA9 ARG 54 HA -0.12 0.17 0.81 -0.75 4.34 4.45 2k8cA9 ARG 54 HB2 0.07 0.11 -0.07 -0.04 1.90 1.97 2k8cA9 ARG 54 HB3 -0.32 0.02 0.05 -0.04 1.80 1.51 2k8cA9 ARG 54 HG2 -0.00 -0.21 -0.74 -0.04 1.67 0.67 2k8cA9 ARG 54 HG3 0.13 -0.10 -0.05 -0.04 1.67 1.60 2k8cA9 ARG 54 HD2 -0.53 0.03 -0.02 -0.04 3.22 2.66 2k8cA9 ARG 54 HD3 -0.17 0.14 -0.00 -0.04 3.22 3.15 2k8cA9 THR 55 H -0.14 0.17 0.18 -0.55 8.28 7.94 2k8cA9 THR 55 HA -0.01 0.29 0.97 -0.75 4.39 4.88 2k8cA9 THR 55 HB -0.03 -0.16 0.05 -0.04 4.32 4.14 2k8cA9 THR 55 HG23 -0.02 0.05 -0.15 -0.04 1.22 1.05 2k8cA9 LEU 56 H -0.01 0.43 0.18 -0.55 8.37 8.43 2k8cA9 LEU 56 HA 0.03 0.09 0.42 -0.75 4.35 4.13 2k8cA9 LEU 56 HB2 -0.02 -0.01 0.19 -0.04 1.64 1.76 2k8cA9 LEU 56 HB3 -0.04 0.05 0.01 -0.04 1.64 1.63 2k8cA9 LEU 56 HG -0.02 0.10 0.07 -0.04 1.64 1.75 2k8cA9 LEU 56 HD13 -0.04 0.04 -0.20 -0.04 0.93 0.69 2k8cA9 LEU 56 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 2k8cA9 SER 57 H -0.01 0.32 0.03 -0.55 8.46 8.25 2k8cA9 SER 57 HA 0.01 0.13 0.46 -0.75 4.49 4.34 2k8cA9 SER 57 HB2 -0.02 0.01 -0.03 -0.04 3.95 3.88 2k8cA9 SER 57 HB3 -0.01 0.05 0.06 -0.04 3.93 3.99 2k8cA9 ASP 58 H -0.04 0.00 -0.49 -0.55 8.40 7.33 2k8cA9 ASP 58 HA -0.06 0.10 0.38 -0.75 4.63 4.30 2k8cA9 ASP 58 HB2 -0.10 -0.03 0.12 -0.04 2.71 2.65 2k8cA9 ASP 58 HB3 -0.21 0.08 0.21 -0.04 2.70 2.75 2k8cA9 TYR 59 H 0.03 0.33 -0.22 -0.55 8.29 7.89 2k8cA9 TYR 59 HA 0.03 0.12 0.54 -0.75 4.56 4.51 2k8cA9 TYR 59 HB2 -0.02 0.04 0.07 -0.04 3.06 3.12 2k8cA9 TYR 59 HB3 0.06 0.01 0.01 -0.04 2.98 3.02 2k8cA9 TYR 59 HD2 0.03 0.03 -0.03 -0.04 7.15 7.14 2k8cA9 TYR 59 HE2 0.03 -0.05 -0.01 -0.04 6.85 6.78 2k8cA9 ASN 60 H 0.07 0.11 -0.81 -0.55 8.53 7.35 2k8cA9 ASN 60 HA 0.05 0.03 0.27 -0.75 4.76 4.35 2k8cA9 ASN 60 HB2 0.07 0.02 -0.20 -0.04 2.88 2.73 2k8cA9 ASN 60 HB3 0.10 0.11 0.19 -0.04 2.79 3.14 2k8cA9 ASN 60 HD21 0.03 0.07 0.02 -0.04 7.03 7.10 2k8cA9 ASN 60 HD22 0.03 -0.06 0.00 -0.04 7.74 7.67 2k8cA9 ILE 61 H 0.04 0.42 -0.05 -0.55 8.25 8.11 2k8cA9 ILE 61 HA 0.02 0.06 0.48 -0.75 4.18 3.98 2k8cA9 ILE 61 HB -0.08 -0.06 0.07 -0.04 1.89 1.78 2k8cA9 ILE 61 HG12 -0.43 0.03 -0.10 -0.04 1.49 0.95 2k8cA9 ILE 61 HG13 0.02 -0.02 -0.13 -0.04 1.21 1.05 2k8cA9 ILE 61 HG23 -0.31 0.03 -0.15 -0.04 0.93 0.45 2k8cA9 ILE 61 HD13 -0.22 -0.03 -0.05 -0.04 0.88 0.53 2k8cA9 GLN 62 H 0.07 0.11 0.15 -0.55 8.47 8.26 2k8cA9 GLN 62 HA 0.03 0.08 0.48 -0.75 4.36 4.19 2k8cA9 GLN 62 HB2 0.09 0.01 0.13 -0.04 2.15 2.34 2k8cA9 GLN 62 HB3 0.07 0.13 -0.07 -0.04 2.02 2.10 2k8cA9 GLN 62 HG2 0.04 0.02 0.03 -0.04 2.40 2.44 2k8cA9 GLN 62 HG3 0.05 0.01 0.03 -0.04 2.39 2.44 2k8cA9 GLN 62 HE21 0.04 0.00 0.01 -0.04 6.97 6.99 2k8cA9 GLN 62 HE22 0.04 -0.01 0.01 -0.04 7.69 7.69 2k8cA9 LYS 63 H 0.02 0.09 0.11 -0.55 8.42 8.09 2k8cA9 LYS 63 HA -0.01 0.05 0.41 -0.75 4.32 4.02 2k8cA9 LYS 63 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 2k8cA9 LYS 63 HB3 0.00 0.02 0.10 -0.04 1.79 1.88 2k8cA9 LYS 63 HG2 0.03 -0.04 0.08 -0.04 1.46 1.49 2k8cA9 LYS 63 HG3 0.04 0.05 -0.19 -0.04 1.46 1.32 2k8cA9 LYS 63 HD2 0.01 0.00 -0.00 -0.04 1.69 1.67 2k8cA9 LYS 63 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 2k8cA9 LYS 63 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 2k8cA9 LYS 63 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 2k8cA9 GLU 64 H -0.01 0.10 0.07 -0.55 8.60 8.21 2k8cA9 GLU 64 HA 0.08 0.11 0.36 -0.75 4.29 4.09 2k8cA9 GLU 64 HB2 0.13 0.14 -0.16 -0.04 2.09 2.15 2k8cA9 GLU 64 HB3 0.31 0.00 0.21 -0.04 1.99 2.47 2k8cA9 GLU 64 HG2 0.25 0.01 0.02 -0.04 2.34 2.57 2k8cA9 GLU 64 HG3 0.10 0.09 0.07 -0.04 2.34 2.56 2k8cA9 SER 65 H 0.04 0.02 -0.12 -0.55 8.46 7.86 2k8cA9 SER 65 HA 0.17 0.14 0.48 -0.75 4.49 4.52 2k8cA9 SER 65 HB2 0.06 -0.01 -0.13 -0.04 3.95 3.83 2k8cA9 SER 65 HB3 0.12 0.01 -0.03 -0.04 3.93 3.99 2k8cA9 THR 66 H 0.25 0.13 0.14 -0.55 8.28 8.26 2k8cA9 THR 66 HA 0.20 0.24 0.93 -0.75 4.39 5.01 2k8cA9 THR 66 HB 0.12 -0.05 0.23 -0.04 4.32 4.58 2k8cA9 THR 66 HG23 0.10 0.01 -0.03 -0.04 1.22 1.26 2k8cA9 LEU 67 H 0.16 0.88 0.40 -0.55 8.37 9.27 2k8cA9 LEU 67 HA 0.31 0.16 0.90 -0.75 4.35 4.97 2k8cA9 LEU 67 HB2 0.05 0.07 -0.06 -0.04 1.64 1.67 2k8cA9 LEU 67 HB3 0.07 -0.03 -0.05 -0.04 1.64 1.59 2k8cA9 LEU 67 HG 0.01 0.02 -0.11 -0.04 1.64 1.52 2k8cA9 LEU 67 HD13 -0.14 -0.03 -0.37 -0.04 0.93 0.35 2k8cA9 LEU 67 HD23 -0.09 -0.01 -0.15 -0.04 0.89 0.60 2k8cA9 HIS 68 H 0.19 0.35 0.27 -0.55 8.41 8.68 2k8cA9 HIS 68 HA 0.05 0.31 1.11 -0.75 4.63 5.34 2k8cA9 HIS 68 HB2 0.04 -0.03 -0.07 -0.04 3.26 3.16 2k8cA9 HIS 68 HB3 0.03 -0.08 0.09 -0.04 3.20 3.20 2k8cA9 HIS 68 HD2 0.02 -0.06 -0.01 -0.04 6.97 6.88 2k8cA9 HIS 68 HE1 0.01 -0.09 -0.13 -0.04 7.75 7.49 2k8cA9 LEU 69 H -0.32 0.73 0.17 -0.55 8.37 8.41 2k8cA9 LEU 69 HA 0.01 0.15 0.89 -0.75 4.35 4.65 2k8cA9 LEU 69 HB2 -0.04 -0.03 -0.10 -0.04 1.64 1.42 2k8cA9 LEU 69 HB3 -0.10 -0.08 0.04 -0.04 1.64 1.46 2k8cA9 LEU 69 HG -0.02 0.03 -0.27 -0.04 1.64 1.35 2k8cA9 LEU 69 HD13 0.00 0.02 -0.10 -0.04 0.93 0.81 2k8cA9 LEU 69 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 2k8cA9 VAL 70 H 0.05 0.72 0.41 -0.55 8.24 8.86 2k8cA9 VAL 70 HA 0.06 0.09 0.88 -0.75 4.13 4.40 2k8cA9 VAL 70 HB 0.06 0.11 0.01 -0.04 2.12 2.25 2k8cA9 VAL 70 HG13 0.06 -0.04 0.05 -0.04 0.97 1.00 2k8cA9 VAL 70 HG23 0.20 0.03 -0.23 -0.04 0.95 0.91 2k8cA9 LEU 71 H 0.03 0.06 0.09 -0.55 8.37 8.00 2k8cA9 LEU 71 HA 0.02 0.28 0.89 -0.75 4.35 4.78 2k8cA9 LEU 71 HB2 0.02 -0.02 0.07 -0.04 1.64 1.66 2k8cA9 LEU 71 HB3 0.01 -0.06 0.23 -0.04 1.64 1.77 2k8cA9 LEU 71 HG 0.01 0.07 -0.09 -0.04 1.64 1.59 2k8cA9 LEU 71 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.83 2k8cA9 LEU 71 HD23 0.01 0.02 0.01 -0.04 0.89 0.88 2k8cA9 ARG 72 H 0.01 0.22 0.11 -0.55 8.46 8.26 2k8cA9 ARG 72 HA 0.01 0.12 0.95 -0.75 4.34 4.67 2k8cA9 ARG 72 HB2 0.01 0.21 -0.04 -0.04 1.90 2.04 2k8cA9 ARG 72 HB3 0.01 0.04 -0.06 -0.04 1.80 1.76 2k8cA9 ARG 72 HG2 0.01 0.08 -0.07 -0.04 1.67 1.65 2k8cA9 ARG 72 HG3 0.01 -0.10 0.13 -0.04 1.67 1.67 2k8cA9 ARG 72 HD2 0.01 0.18 0.00 -0.04 3.22 3.38 2k8cA9 ARG 72 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 2k8cA9 LEU 73 H 0.01 0.16 0.10 -0.55 8.37 8.09 2k8cA9 LEU 73 HA 0.01 0.09 0.49 -0.75 4.35 4.19 2k8cA9 LEU 73 HB2 0.01 0.00 0.08 -0.04 1.64 1.69 2k8cA9 LEU 73 HB3 0.01 -0.01 0.07 -0.04 1.64 1.66 2k8cA9 LEU 73 HG 0.01 0.01 -0.09 -0.04 1.64 1.52 2k8cA9 LEU 73 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 2k8cA9 LEU 73 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.83 2k8cA9 ARG 74 H 0.01 0.07 -0.07 -0.55 8.46 7.92 2k8cA9 ARG 74 HA 0.01 0.18 0.90 -0.75 4.34 4.68 2k8cA9 ARG 74 HB2 0.01 -0.02 -0.01 -0.04 1.90 1.84 2k8cA9 ARG 74 HB3 0.01 0.07 -0.06 -0.04 1.80 1.77 2k8cA9 ARG 74 HG2 0.00 0.03 -0.03 -0.04 1.67 1.63 2k8cA9 ARG 74 HG3 0.01 -0.06 -0.33 -0.04 1.67 1.25 2k8cA9 ARG 74 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.11 2k8cA9 ARG 74 HD3 0.00 0.04 -0.04 -0.04 3.22 3.18 2k8cA9 GLY 75 H 0.01 0.11 0.07 -0.55 8.43 8.08 2k8cA9 GLY 75 HA2 0.01 0.12 0.42 -0.51 4.01 4.05 2k8cA9 GLY 75 HA3 0.01 -0.01 0.32 -0.51 4.01 3.81 2k8cA9 GLY 76 H 0.01 0.08 -0.04 -0.55 8.43 7.93 2k8cA9 GLY 76 HA2 0.01 0.30 0.68 -0.51 4.01 4.49 2k8cA9 GLY 76 HA3 0.00 0.03 0.14 -0.51 4.01 3.68