============================================================================= 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 21 0.840 -7.554 -12.082 0.214 -99.200 -91.000 TYR 41 0.840 -8.599 5.105 3.542 -99.200 -91.000 HIS 49 0.900 3.081 -0.899 9.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkeA9 MET 1 HA -0.00 -0.02 0.15 -0.75 4.52 3.89 2kkeA9 MET 1 HB2 -0.00 0.02 -0.01 -0.04 2.15 2.12 2kkeA9 MET 1 HB3 -0.00 -0.22 0.13 -0.04 2.03 1.90 2kkeA9 MET 1 HG2 -0.00 0.01 0.05 -0.04 2.63 2.65 2kkeA9 MET 1 HG3 -0.00 0.04 0.04 -0.04 2.56 2.60 2kkeA9 MET 1 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 2kkeA9 VAL 2 H -0.00 0.06 0.07 -0.55 8.24 7.82 2kkeA9 VAL 2 HA -0.00 0.25 0.86 -0.75 4.13 4.49 2kkeA9 VAL 2 HB -0.00 0.03 0.11 -0.04 2.12 2.22 2kkeA9 VAL 2 HG13 -0.00 -0.00 -0.06 -0.04 0.97 0.87 2kkeA9 VAL 2 HG23 -0.00 0.00 -0.12 -0.04 0.95 0.79 2kkeA9 GLY 3 H -0.00 -0.08 -0.05 -0.55 8.43 7.75 2kkeA9 GLY 3 HA2 -0.00 0.02 0.22 -0.51 4.01 3.75 2kkeA9 GLY 3 HA3 -0.00 0.26 0.87 -0.51 4.01 4.63 2kkeA9 ARG 4 H -0.00 0.15 0.02 -0.55 8.46 8.08 2kkeA9 ARG 4 HA -0.00 0.21 0.90 -0.75 4.34 4.69 2kkeA9 ARG 4 HB2 -0.00 -0.04 0.16 -0.04 1.90 1.98 2kkeA9 ARG 4 HB3 -0.00 0.07 0.04 -0.04 1.80 1.87 2kkeA9 ARG 4 HG2 -0.00 -0.19 -0.28 -0.04 1.67 1.15 2kkeA9 ARG 4 HG3 -0.00 0.00 -0.04 -0.04 1.67 1.59 2kkeA9 ARG 4 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 2kkeA9 ARG 4 HD3 -0.00 0.31 0.05 -0.04 3.22 3.54 2kkeA9 ARG 5 H -0.00 0.15 -0.01 -0.55 8.46 8.05 2kkeA9 ARG 5 HA -0.00 0.09 0.50 -0.75 4.34 4.18 2kkeA9 ARG 5 HB2 -0.00 0.03 0.03 -0.04 1.90 1.92 2kkeA9 ARG 5 HB3 -0.00 -0.03 0.04 -0.04 1.80 1.77 2kkeA9 ARG 5 HG2 -0.00 -0.05 0.08 -0.04 1.67 1.66 2kkeA9 ARG 5 HG3 -0.00 0.12 -0.07 -0.04 1.67 1.68 2kkeA9 ARG 5 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2kkeA9 ARG 5 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.16 2kkeA9 PRO 6 HA -0.00 0.12 0.46 -0.51 4.44 4.51 2kkeA9 PRO 6 HB2 -0.00 -0.07 0.12 -0.04 2.28 2.28 2kkeA9 PRO 6 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 2kkeA9 PRO 6 HG2 -0.00 -0.14 -0.19 -0.04 2.03 1.66 2kkeA9 PRO 6 HG3 -0.00 0.22 -0.01 -0.04 2.03 2.20 2kkeA9 PRO 6 HD2 -0.00 0.03 0.12 -0.04 3.68 3.79 2kkeA9 PRO 6 HD3 -0.00 0.22 0.17 -0.04 3.65 4.00 2kkeA9 GLY 7 H -0.00 0.20 0.17 -0.55 8.43 8.26 2kkeA9 GLY 7 HA2 -0.00 0.17 0.73 -0.51 4.01 4.40 2kkeA9 GLY 7 HA3 -0.00 0.08 0.27 -0.51 4.01 3.85 2kkeA9 GLY 8 H -0.00 0.26 0.04 -0.55 8.43 8.18 2kkeA9 GLY 8 HA2 0.00 0.10 0.34 -0.51 4.01 3.94 2kkeA9 GLY 8 HA3 0.00 0.04 0.89 -0.51 4.01 4.42 2kkeA9 GLY 9 H 0.00 -0.12 0.11 -0.55 8.43 7.88 2kkeA9 GLY 9 HA2 0.00 0.07 0.30 -0.51 4.01 3.87 2kkeA9 GLY 9 HA3 0.00 0.22 0.59 -0.51 4.01 4.31 2kkeA9 LEU 10 H 0.00 -0.23 0.17 -0.55 8.37 7.77 2kkeA9 LEU 10 HA 0.00 0.30 0.90 -0.75 4.35 4.80 2kkeA9 LEU 10 HB2 0.00 -0.11 0.16 -0.04 1.64 1.65 2kkeA9 LEU 10 HB3 0.00 0.09 0.01 -0.04 1.64 1.70 2kkeA9 LEU 10 HG 0.00 -0.09 -0.21 -0.04 1.64 1.29 2kkeA9 LEU 10 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 2kkeA9 LEU 10 HD23 0.00 0.06 -0.09 -0.04 0.89 0.82 2kkeA9 LYS 11 H 0.00 -0.02 0.19 -0.55 8.42 8.03 2kkeA9 LYS 11 HA 0.00 0.28 0.67 -0.75 4.32 4.52 2kkeA9 LYS 11 HB2 0.00 0.08 0.10 -0.04 1.87 2.01 2kkeA9 LYS 11 HB3 0.00 -0.00 0.01 -0.04 1.79 1.76 2kkeA9 LYS 11 HG2 0.00 -0.16 0.11 -0.04 1.46 1.38 2kkeA9 LYS 11 HG3 0.00 0.07 -0.15 -0.04 1.46 1.34 2kkeA9 LYS 11 HD2 0.00 0.04 0.00 -0.04 1.69 1.69 2kkeA9 LYS 11 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2kkeA9 LYS 11 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 2kkeA9 LYS 11 HE3 0.00 -0.04 0.04 -0.04 2.99 2.95 2kkeA9 ASP 12 H 0.00 -0.25 -0.12 -0.55 8.40 7.49 2kkeA9 ASP 12 HA -0.00 0.09 0.28 -0.75 4.63 4.25 2kkeA9 ASP 12 HB2 -0.00 0.11 -0.21 -0.04 2.71 2.57 2kkeA9 ASP 12 HB3 -0.00 0.06 -0.18 -0.04 2.70 2.55 2kkeA9 THR 13 H -0.00 -0.05 -0.13 -0.55 8.28 7.56 2kkeA9 THR 13 HA -0.00 0.08 0.40 -0.75 4.39 4.12 2kkeA9 THR 13 HB -0.00 0.06 -0.07 -0.04 4.32 4.28 2kkeA9 THR 13 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.11 2kkeA9 LYS 14 H -0.00 0.07 0.10 -0.55 8.42 8.04 2kkeA9 LYS 14 HA -0.00 0.22 0.41 -0.75 4.32 4.19 2kkeA9 LYS 14 HB2 -0.00 -0.06 0.08 -0.04 1.87 1.84 2kkeA9 LYS 14 HB3 -0.00 0.04 -0.05 -0.04 1.79 1.74 2kkeA9 LYS 14 HG2 -0.00 -0.05 0.08 -0.04 1.46 1.44 2kkeA9 LYS 14 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 2kkeA9 LYS 14 HD2 -0.00 0.13 -0.20 -0.04 1.69 1.57 2kkeA9 LYS 14 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 2kkeA9 LYS 14 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2kkeA9 LYS 14 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2kkeA9 PRO 15 HA -0.00 0.06 0.49 -0.51 4.44 4.47 2kkeA9 PRO 15 HB2 -0.00 -0.01 0.06 -0.04 2.28 2.29 2kkeA9 PRO 15 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 2kkeA9 PRO 15 HG2 -0.00 -0.01 0.15 -0.04 2.03 2.12 2kkeA9 PRO 15 HG3 -0.00 0.05 0.09 -0.04 2.03 2.12 2kkeA9 PRO 15 HD2 -0.00 0.06 0.16 -0.04 3.68 3.85 2kkeA9 PRO 15 HD3 -0.00 0.32 0.21 -0.04 3.65 4.14 2kkeA9 VAL 16 H -0.00 0.25 0.19 -0.55 8.24 8.13 2kkeA9 VAL 16 HA -0.00 0.13 0.76 -0.75 4.13 4.26 2kkeA9 VAL 16 HB -0.00 0.03 -0.03 -0.04 2.12 2.08 2kkeA9 VAL 16 HG13 -0.00 0.00 -0.01 -0.04 0.97 0.92 2kkeA9 VAL 16 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.79 2kkeA9 VAL 17 H -0.01 0.16 0.10 -0.55 8.24 7.95 2kkeA9 VAL 17 HA -0.01 0.11 0.72 -0.75 4.13 4.20 2kkeA9 VAL 17 HB -0.01 0.03 0.02 -0.04 2.12 2.12 2kkeA9 VAL 17 HG13 -0.01 -0.00 0.11 -0.04 0.97 1.03 2kkeA9 VAL 17 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.74 2kkeA9 VAL 18 H -0.01 0.22 0.16 -0.55 8.24 8.06 2kkeA9 VAL 18 HA -0.02 0.17 0.89 -0.75 4.13 4.42 2kkeA9 VAL 18 HB -0.01 -0.03 0.02 -0.04 2.12 2.06 2kkeA9 VAL 18 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 2kkeA9 VAL 18 HG23 -0.01 0.03 -0.22 -0.04 0.95 0.71 2kkeA9 ARG 19 H -0.04 0.19 0.12 -0.55 8.46 8.18 2kkeA9 ARG 19 HA -0.05 0.15 0.85 -0.75 4.34 4.53 2kkeA9 ARG 19 HB2 -0.08 0.00 0.10 -0.04 1.90 1.89 2kkeA9 ARG 19 HB3 -0.11 0.01 -0.03 -0.04 1.80 1.63 2kkeA9 ARG 19 HG2 -0.05 0.03 -0.11 -0.04 1.67 1.51 2kkeA9 ARG 19 HG3 -0.04 -0.00 -0.17 -0.04 1.67 1.42 2kkeA9 ARG 19 HD2 -0.05 0.01 -0.02 -0.04 3.22 3.11 2kkeA9 ARG 19 HD3 -0.07 -0.01 -0.04 -0.04 3.22 3.07 2kkeA9 LEU 20 H -0.06 0.24 0.17 -0.55 8.37 8.17 2kkeA9 LEU 20 HA -0.07 0.17 0.81 -0.75 4.35 4.50 2kkeA9 LEU 20 HB2 0.00 0.06 -0.19 -0.04 1.64 1.48 2kkeA9 LEU 20 HB3 0.00 -0.00 -0.02 -0.04 1.64 1.58 2kkeA9 LEU 20 HG 0.08 0.02 -0.04 -0.04 1.64 1.66 2kkeA9 LEU 20 HD13 0.09 -0.00 0.07 -0.04 0.93 1.05 2kkeA9 LEU 20 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 2kkeA9 TYR 21 H 0.16 0.14 0.13 -0.55 8.29 8.17 2kkeA9 TYR 21 HA -0.00 0.17 0.40 -0.75 4.56 4.38 2kkeA9 TYR 21 HB2 -0.00 -0.04 0.15 -0.04 3.06 3.13 2kkeA9 TYR 21 HB3 -0.00 -0.04 0.09 -0.04 2.98 2.98 2kkeA9 TYR 21 HD2 -0.00 -0.01 0.07 -0.04 7.15 7.17 2kkeA9 TYR 21 HE2 -0.00 0.04 0.01 -0.04 6.85 6.85 2kkeA9 PRO 22 HA 0.03 0.13 0.31 -0.51 4.44 4.40 2kkeA9 PRO 22 HB2 0.04 0.02 0.05 -0.04 2.28 2.36 2kkeA9 PRO 22 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 2kkeA9 PRO 22 HG2 0.05 0.08 0.11 -0.04 2.03 2.22 2kkeA9 PRO 22 HG3 0.02 0.11 0.13 -0.04 2.03 2.24 2kkeA9 PRO 22 HD2 0.17 0.06 0.22 -0.04 3.68 4.09 2kkeA9 PRO 22 HD3 0.06 0.19 0.27 -0.04 3.65 4.13 2kkeA9 ASP 23 H 0.08 0.16 -0.07 -0.55 8.40 8.02 2kkeA9 ASP 23 HA 0.02 0.12 0.44 -0.75 4.63 4.46 2kkeA9 ASP 23 HB2 0.02 -0.03 0.05 -0.04 2.71 2.71 2kkeA9 ASP 23 HB3 0.01 0.07 0.02 -0.04 2.70 2.76 2kkeA9 GLU 24 H 0.07 0.08 -0.30 -0.55 8.60 7.92 2kkeA9 GLU 24 HA 0.02 0.10 0.46 -0.75 4.29 4.12 2kkeA9 GLU 24 HB2 0.09 0.11 0.10 -0.04 2.09 2.35 2kkeA9 GLU 24 HB3 0.05 0.05 0.00 -0.04 1.99 2.05 2kkeA9 GLU 24 HG2 0.02 0.06 0.02 -0.04 2.34 2.39 2kkeA9 GLU 24 HG3 0.06 -0.10 0.04 -0.04 2.34 2.30 2kkeA9 ILE 25 H 0.04 0.51 -0.11 -0.55 8.25 8.15 2kkeA9 ILE 25 HA 0.01 0.03 0.45 -0.75 4.18 3.92 2kkeA9 ILE 25 HB 0.02 0.10 0.08 -0.04 1.89 2.05 2kkeA9 ILE 25 HG12 0.02 -0.04 -0.04 -0.04 1.49 1.39 2kkeA9 ILE 25 HG13 0.03 0.15 -0.11 -0.04 1.21 1.24 2kkeA9 ILE 25 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 2kkeA9 ILE 25 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 2kkeA9 GLU 26 H 0.01 0.38 -0.38 -0.55 8.60 8.06 2kkeA9 GLU 26 HA -0.01 0.03 0.45 -0.75 4.29 4.02 2kkeA9 GLU 26 HB2 0.01 0.02 0.09 -0.04 2.09 2.16 2kkeA9 GLU 26 HB3 0.01 0.08 0.22 -0.04 1.99 2.26 2kkeA9 GLU 26 HG2 -0.00 0.02 -0.19 -0.04 2.34 2.13 2kkeA9 GLU 26 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.31 2kkeA9 ALA 27 H -0.00 0.52 -0.07 -0.55 8.40 8.31 2kkeA9 ALA 27 HA -0.02 0.08 0.60 -0.75 4.34 4.25 2kkeA9 ALA 27 HB3 -0.01 0.01 0.10 -0.04 1.41 1.48 2kkeA9 LEU 28 H -0.02 0.42 -0.27 -0.55 8.37 7.96 2kkeA9 LEU 28 HA -0.10 0.03 0.39 -0.75 4.35 3.92 2kkeA9 LEU 28 HB2 -0.02 0.07 0.10 -0.04 1.64 1.75 2kkeA9 LEU 28 HB3 -0.03 0.12 0.22 -0.04 1.64 1.91 2kkeA9 LEU 28 HG -0.17 0.01 -0.23 -0.04 1.64 1.21 2kkeA9 LEU 28 HD13 -0.15 -0.00 -0.05 -0.04 0.93 0.68 2kkeA9 LEU 28 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 2kkeA9 LYS 29 H -0.04 0.57 -0.10 -0.55 8.42 8.29 2kkeA9 LYS 29 HA -0.07 -0.00 0.25 -0.75 4.32 3.74 2kkeA9 LYS 29 HB2 -0.03 -0.02 0.10 -0.04 1.87 1.88 2kkeA9 LYS 29 HB3 -0.03 -0.05 0.13 -0.04 1.79 1.80 2kkeA9 LYS 29 HG2 -0.02 0.12 0.16 -0.04 1.46 1.68 2kkeA9 LYS 29 HG3 -0.03 0.04 -0.15 -0.04 1.46 1.29 2kkeA9 LYS 29 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.60 2kkeA9 LYS 29 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.58 2kkeA9 LYS 29 HE2 -0.01 -0.07 0.01 -0.04 2.99 2.88 2kkeA9 LYS 29 HE3 -0.01 -0.08 0.11 -0.04 2.99 2.97 2kkeA9 SER 30 H -0.05 0.18 -0.92 -0.55 8.46 7.12 2kkeA9 SER 30 HA -0.04 0.10 0.71 -0.75 4.49 4.51 2kkeA9 SER 30 HB2 -0.03 -0.02 0.07 -0.04 3.95 3.93 2kkeA9 SER 30 HB3 -0.03 0.17 0.10 -0.04 3.93 4.13 2kkeA9 ARG 31 H -0.10 0.41 0.01 -0.55 8.46 8.23 2kkeA9 ARG 31 HA -0.06 0.11 0.60 -0.75 4.34 4.24 2kkeA9 ARG 31 HB2 -0.07 -0.07 0.14 -0.04 1.90 1.87 2kkeA9 ARG 31 HB3 -0.05 -0.04 0.05 -0.04 1.80 1.72 2kkeA9 ARG 31 HG2 -0.11 0.19 0.23 -0.04 1.67 1.94 2kkeA9 ARG 31 HG3 -0.26 0.01 -0.08 -0.04 1.67 1.30 2kkeA9 ARG 31 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.09 2kkeA9 ARG 31 HD3 -0.05 -0.07 -0.06 -0.04 3.22 2.99 2kkeA9 VAL 32 H -0.15 0.16 -0.37 -0.55 8.24 7.33 2kkeA9 VAL 32 HA -0.30 0.09 0.71 -0.75 4.13 3.87 2kkeA9 VAL 32 HB -0.12 0.11 -0.04 -0.04 2.12 2.03 2kkeA9 VAL 32 HG13 -0.51 0.03 -0.17 -0.04 0.97 0.27 2kkeA9 VAL 32 HG23 -0.08 -0.02 -0.12 -0.04 0.95 0.68 2kkeA9 PRO 33 HA 0.00 0.08 0.50 -0.51 4.44 4.51 2kkeA9 PRO 33 HB2 0.04 -0.17 0.05 -0.04 2.28 2.16 2kkeA9 PRO 33 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 2kkeA9 PRO 33 HG2 0.11 0.01 0.08 -0.04 2.03 2.19 2kkeA9 PRO 33 HG3 0.07 0.09 0.08 -0.04 2.03 2.24 2kkeA9 PRO 33 HD2 0.11 0.06 0.19 -0.04 3.68 3.99 2kkeA9 PRO 33 HD3 0.04 0.24 0.25 -0.04 3.65 4.14 2kkeA9 ALA 34 H 0.00 0.13 0.16 -0.55 8.40 8.15 2kkeA9 ALA 34 HA -0.00 0.16 0.26 -0.75 4.34 4.00 2kkeA9 ALA 34 HB3 0.00 0.00 0.09 -0.04 1.41 1.47 2kkeA9 ASN 35 H 0.01 -0.01 -0.28 -0.55 8.53 7.70 2kkeA9 ASN 35 HA 0.01 0.12 0.50 -0.75 4.76 4.64 2kkeA9 ASN 35 HB2 0.02 -0.01 -0.01 -0.04 2.88 2.84 2kkeA9 ASN 35 HB3 0.01 0.01 0.04 -0.04 2.79 2.81 2kkeA9 ASN 35 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 2kkeA9 ASN 35 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 2kkeA9 THR 36 H 0.03 0.17 -0.36 -0.55 8.28 7.56 2kkeA9 THR 36 HA 0.04 0.00 0.51 -0.75 4.39 4.19 2kkeA9 THR 36 HB 0.09 0.08 0.11 -0.04 4.32 4.56 2kkeA9 THR 36 HG23 0.16 0.04 -0.15 -0.04 1.22 1.22 2kkeA9 SER 37 H 0.04 0.06 0.16 -0.55 8.46 8.18 2kkeA9 SER 37 HA 0.02 0.27 0.58 -0.75 4.49 4.60 2kkeA9 SER 37 HB2 0.02 -0.10 0.16 -0.04 3.95 3.99 2kkeA9 SER 37 HB3 0.02 0.16 0.09 -0.04 3.93 4.16 2kkeA9 MET 38 H 0.02 0.19 0.14 -0.55 8.47 8.27 2kkeA9 MET 38 HA 0.04 0.15 0.35 -0.75 4.52 4.31 2kkeA9 MET 38 HB2 0.02 -0.07 0.18 -0.04 2.15 2.23 2kkeA9 MET 38 HB3 0.02 0.04 0.02 -0.04 2.03 2.07 2kkeA9 MET 38 HG2 -0.01 0.06 0.03 -0.04 2.63 2.67 2kkeA9 MET 38 HG3 -0.00 0.01 0.11 -0.04 2.56 2.64 2kkeA9 MET 38 HE3 -0.01 0.03 0.02 -0.04 2.10 2.10 2kkeA9 SER 39 H 0.03 0.13 -0.00 -0.55 8.46 8.07 2kkeA9 SER 39 HA 0.03 0.10 0.37 -0.75 4.49 4.24 2kkeA9 SER 39 HB2 0.02 0.09 0.00 -0.04 3.95 4.02 2kkeA9 SER 39 HB3 0.02 0.04 0.11 -0.04 3.93 4.05 2kkeA9 ALA 40 H 0.04 0.01 -0.35 -0.55 8.40 7.56 2kkeA9 ALA 40 HA 0.02 0.08 0.38 -0.75 4.34 4.07 2kkeA9 ALA 40 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 2kkeA9 TYR 41 H 0.15 0.49 -0.29 -0.55 8.29 8.09 2kkeA9 TYR 41 HA 0.00 0.04 0.48 -0.75 4.56 4.33 2kkeA9 TYR 41 HB2 0.00 0.08 0.01 -0.04 3.06 3.12 2kkeA9 TYR 41 HB3 0.00 0.06 0.10 -0.04 2.98 3.11 2kkeA9 TYR 41 HD2 0.00 -0.02 -0.12 -0.04 7.15 6.97 2kkeA9 TYR 41 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.78 2kkeA9 ILE 42 H 0.14 0.63 -0.00 -0.55 8.25 8.47 2kkeA9 ILE 42 HA 0.06 0.00 0.38 -0.75 4.18 3.86 2kkeA9 ILE 42 HB 0.04 0.12 0.11 -0.04 1.89 2.11 2kkeA9 ILE 42 HG12 0.10 0.29 0.03 -0.04 1.49 1.87 2kkeA9 ILE 42 HG13 0.05 -0.05 -0.06 -0.04 1.21 1.10 2kkeA9 ILE 42 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 2kkeA9 ILE 42 HD13 0.10 -0.02 -0.04 -0.04 0.88 0.88 2kkeA9 ARG 43 H -0.00 0.36 -0.55 -0.55 8.46 7.72 2kkeA9 ARG 43 HA -0.02 0.01 0.35 -0.75 4.34 3.92 2kkeA9 ARG 43 HB2 -0.01 0.06 0.12 -0.04 1.90 2.03 2kkeA9 ARG 43 HB3 -0.03 0.17 0.11 -0.04 1.80 2.02 2kkeA9 ARG 43 HG2 -0.02 -0.06 -0.10 -0.04 1.67 1.44 2kkeA9 ARG 43 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.63 2kkeA9 ARG 43 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2kkeA9 ARG 43 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 2kkeA9 ARG 44 H -0.13 0.42 -0.17 -0.55 8.46 8.03 2kkeA9 ARG 44 HA -0.07 -0.00 0.43 -0.75 4.34 3.94 2kkeA9 ARG 44 HB2 -0.13 -0.03 0.09 -0.04 1.90 1.78 2kkeA9 ARG 44 HB3 -0.14 0.02 0.13 -0.04 1.80 1.77 2kkeA9 ARG 44 HG2 -0.55 0.39 0.20 -0.04 1.67 1.67 2kkeA9 ARG 44 HG3 -0.36 -0.01 -0.18 -0.04 1.67 1.08 2kkeA9 ARG 44 HD2 -0.29 -0.02 0.04 -0.04 3.22 2.91 2kkeA9 ARG 44 HD3 -0.68 0.01 0.00 -0.04 3.22 2.51 2kkeA9 ILE 45 H -0.15 0.33 -0.26 -0.55 8.25 7.62 2kkeA9 ILE 45 HA -0.06 0.04 0.36 -0.75 4.18 3.76 2kkeA9 ILE 45 HB -0.03 0.15 0.14 -0.04 1.89 2.11 2kkeA9 ILE 45 HG12 -0.06 -0.01 -0.00 -0.04 1.49 1.37 2kkeA9 ILE 45 HG13 -0.21 0.16 0.03 -0.04 1.21 1.15 2kkeA9 ILE 45 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.76 2kkeA9 ILE 45 HD13 0.18 -0.02 -0.05 -0.04 0.88 0.94 2kkeA9 ILE 46 H -0.03 0.44 -0.12 -0.55 8.25 7.98 2kkeA9 ILE 46 HA -0.00 0.10 0.61 -0.75 4.18 4.13 2kkeA9 ILE 46 HB 0.00 -0.02 0.03 -0.04 1.89 1.86 2kkeA9 ILE 46 HG12 -0.02 0.18 0.17 -0.04 1.49 1.79 2kkeA9 ILE 46 HG13 -0.00 0.04 0.02 -0.04 1.21 1.23 2kkeA9 ILE 46 HG23 -0.03 0.01 -0.01 -0.04 0.93 0.85 2kkeA9 ILE 46 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 2kkeA9 LEU 47 H -0.01 0.59 -0.02 -0.55 8.37 8.38 2kkeA9 LEU 47 HA 0.01 0.02 0.40 -0.75 4.35 4.02 2kkeA9 LEU 47 HB2 -0.01 0.07 0.12 -0.04 1.64 1.78 2kkeA9 LEU 47 HB3 -0.03 -0.03 0.25 -0.04 1.64 1.80 2kkeA9 LEU 47 HG -0.01 0.01 -0.21 -0.04 1.64 1.38 2kkeA9 LEU 47 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.87 2kkeA9 LEU 47 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2kkeA9 ASN 48 H -0.01 0.64 0.00 -0.55 8.53 8.61 2kkeA9 ASN 48 HA -0.00 0.00 0.35 -0.75 4.76 4.36 2kkeA9 ASN 48 HB2 -0.00 0.17 0.08 -0.04 2.88 3.09 2kkeA9 ASN 48 HB3 -0.00 -0.03 0.09 -0.04 2.79 2.80 2kkeA9 ASN 48 HD21 -0.04 -0.07 0.04 -0.04 7.03 6.92 2kkeA9 ASN 48 HD22 -0.05 0.43 0.18 -0.04 7.74 8.26 2kkeA9 HIS 49 H 0.10 0.17 -0.94 -0.55 8.41 7.19 2kkeA9 HIS 49 HA -0.01 0.09 0.77 -0.75 4.63 4.73 2kkeA9 HIS 49 HB2 -0.01 0.08 0.10 -0.04 3.26 3.40 2kkeA9 HIS 49 HB3 -0.01 0.13 0.17 -0.04 3.20 3.45 2kkeA9 HIS 49 HD2 -0.00 0.03 -0.16 -0.04 6.97 6.80 2kkeA9 HIS 49 HE1 0.00 -0.03 0.01 -0.04 7.75 7.68 2kkeA9 LEU 50 H 0.08 0.52 0.14 -0.55 8.37 8.56 2kkeA9 LEU 50 HA 0.03 0.09 0.58 -0.75 4.35 4.30 2kkeA9 LEU 50 HB2 0.03 0.04 0.19 -0.04 1.64 1.86 2kkeA9 LEU 50 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.58 2kkeA9 LEU 50 HG 0.03 -0.07 -0.02 -0.04 1.64 1.55 2kkeA9 LEU 50 HD13 0.04 0.00 0.02 -0.04 0.93 0.95 2kkeA9 LEU 50 HD23 0.11 0.01 -0.05 -0.04 0.89 0.92 2kkeA9 GLU 51 H 0.00 0.60 0.06 -0.55 8.60 8.72 2kkeA9 GLU 51 HA -0.01 0.08 0.48 -0.75 4.29 4.08 2kkeA9 GLU 51 HB2 -0.01 -0.02 0.01 -0.04 2.09 2.02 2kkeA9 GLU 51 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.95 2kkeA9 GLU 51 HG2 -0.01 0.15 0.09 -0.04 2.34 2.53 2kkeA9 GLU 51 HG3 -0.02 0.07 -0.14 -0.04 2.34 2.22 2kkeA9 ASP 52 H -0.05 0.10 -0.58 -0.55 8.40 7.33 2kkeA9 ASP 52 HA -0.05 0.02 0.46 -0.75 4.63 4.31 2kkeA9 ASP 52 HB2 -0.07 0.09 0.13 -0.04 2.71 2.82 2kkeA9 ASP 52 HB3 -0.17 0.12 0.13 -0.04 2.70 2.73 2kkeA9 GLU 53 H -0.13 0.43 -0.15 -0.55 8.60 8.20 2kkeA9 GLU 53 HA -0.06 0.11 0.51 -0.75 4.29 4.10 2kkeA9 GLU 53 HB2 -0.07 0.06 0.12 -0.04 2.09 2.16 2kkeA9 GLU 53 HB3 -0.04 -0.05 0.07 -0.04 1.99 1.92 2kkeA9 GLU 53 HG2 -0.12 -0.03 -0.03 -0.04 2.34 2.12 2kkeA9 GLU 53 HG3 -0.32 0.09 0.04 -0.04 2.34 2.11