============================================================================= 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 -6.996 -11.319 0.663 -99.200 -91.000 TYR 41 0.840 -8.808 6.975 2.111 -99.200 -91.000 HIS 49 0.900 4.929 -1.566 8.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkeA1 MET 1 HA -0.00 -0.07 0.19 -0.75 4.52 3.89 2kkeA1 MET 1 HB2 -0.00 0.05 0.03 -0.04 2.15 2.19 2kkeA1 MET 1 HB3 -0.00 -0.24 0.14 -0.04 2.03 1.89 2kkeA1 MET 1 HG2 -0.00 0.21 0.09 -0.04 2.63 2.89 2kkeA1 MET 1 HG3 -0.00 -0.07 0.05 -0.04 2.56 2.50 2kkeA1 MET 1 HE3 0.00 -0.01 0.02 -0.04 2.10 2.08 2kkeA1 VAL 2 H -0.00 0.05 0.11 -0.55 8.24 7.85 2kkeA1 VAL 2 HA -0.00 0.19 0.63 -0.75 4.13 4.19 2kkeA1 VAL 2 HB -0.00 -0.00 0.09 -0.04 2.12 2.16 2kkeA1 VAL 2 HG13 -0.00 -0.00 -0.01 -0.04 0.97 0.91 2kkeA1 VAL 2 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 2kkeA1 GLY 3 H -0.00 -0.06 0.00 -0.55 8.43 7.82 2kkeA1 GLY 3 HA2 -0.00 0.14 0.25 -0.51 4.01 3.89 2kkeA1 GLY 3 HA3 -0.00 0.06 0.38 -0.51 4.01 3.94 2kkeA1 ARG 4 H -0.00 0.18 0.06 -0.55 8.46 8.15 2kkeA1 ARG 4 HA -0.00 0.16 0.85 -0.75 4.34 4.59 2kkeA1 ARG 4 HB2 -0.00 -0.05 0.01 -0.04 1.90 1.82 2kkeA1 ARG 4 HB3 -0.00 0.07 0.01 -0.04 1.80 1.83 2kkeA1 ARG 4 HG2 -0.00 0.16 -0.12 -0.04 1.67 1.67 2kkeA1 ARG 4 HG3 -0.00 -0.17 -0.39 -0.04 1.67 1.06 2kkeA1 ARG 4 HD2 -0.00 -0.03 -0.05 -0.04 3.22 3.10 2kkeA1 ARG 4 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.17 2kkeA1 ARG 5 H -0.00 0.13 0.13 -0.55 8.46 8.16 2kkeA1 ARG 5 HA -0.00 0.24 0.90 -0.75 4.34 4.73 2kkeA1 ARG 5 HB2 -0.00 -0.07 0.03 -0.04 1.90 1.82 2kkeA1 ARG 5 HB3 0.00 0.18 0.11 -0.04 1.80 2.05 2kkeA1 ARG 5 HG2 -0.00 0.04 -0.05 -0.04 1.67 1.62 2kkeA1 ARG 5 HG3 -0.00 0.07 -0.23 -0.04 1.67 1.47 2kkeA1 ARG 5 HD2 -0.00 0.04 -0.19 -0.04 3.22 3.03 2kkeA1 ARG 5 HD3 -0.00 -0.18 -0.15 -0.04 3.22 2.85 2kkeA1 PRO 6 HA 0.00 -0.05 0.33 -0.51 4.44 4.21 2kkeA1 PRO 6 HB2 0.00 0.10 -0.12 -0.04 2.28 2.22 2kkeA1 PRO 6 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 2kkeA1 PRO 6 HG2 0.00 0.04 0.17 -0.04 2.03 2.20 2kkeA1 PRO 6 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2kkeA1 PRO 6 HD2 0.00 0.14 0.27 -0.04 3.68 4.05 2kkeA1 PRO 6 HD3 0.00 0.13 0.20 -0.04 3.65 3.93 2kkeA1 GLY 7 H 0.00 0.06 0.16 -0.55 8.43 8.11 2kkeA1 GLY 7 HA2 0.00 0.02 0.44 -0.51 4.01 3.96 2kkeA1 GLY 7 HA3 0.00 -0.00 0.34 -0.51 4.01 3.84 2kkeA1 GLY 8 H 0.00 0.09 0.12 -0.55 8.43 8.10 2kkeA1 GLY 8 HA2 0.00 -0.02 0.41 -0.51 4.01 3.89 2kkeA1 GLY 8 HA3 0.00 0.23 0.85 -0.51 4.01 4.58 2kkeA1 GLY 9 H 0.00 0.18 0.13 -0.55 8.43 8.20 2kkeA1 GLY 9 HA2 0.00 0.12 0.31 -0.51 4.01 3.94 2kkeA1 GLY 9 HA3 0.00 0.07 0.38 -0.51 4.01 3.95 2kkeA1 LEU 10 H 0.00 0.08 -0.97 -0.55 8.37 6.94 2kkeA1 LEU 10 HA 0.00 0.21 0.86 -0.75 4.35 4.67 2kkeA1 LEU 10 HB2 0.00 0.02 -0.04 -0.04 1.64 1.58 2kkeA1 LEU 10 HB3 0.00 0.04 0.08 -0.04 1.64 1.72 2kkeA1 LEU 10 HG 0.00 -0.13 -0.18 -0.04 1.64 1.30 2kkeA1 LEU 10 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2kkeA1 LEU 10 HD23 0.00 0.04 -0.05 -0.04 0.89 0.84 2kkeA1 LYS 11 H 0.00 0.41 0.09 -0.55 8.42 8.37 2kkeA1 LYS 11 HA 0.00 0.23 0.66 -0.75 4.32 4.46 2kkeA1 LYS 11 HB2 0.00 0.00 0.12 -0.04 1.87 1.95 2kkeA1 LYS 11 HB3 0.00 0.00 -0.14 -0.04 1.79 1.61 2kkeA1 LYS 11 HG2 0.00 -0.11 -0.03 -0.04 1.46 1.28 2kkeA1 LYS 11 HG3 0.00 0.09 -0.20 -0.04 1.46 1.32 2kkeA1 LYS 11 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2kkeA1 LYS 11 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.55 2kkeA1 LYS 11 HE2 0.00 -0.06 -0.00 -0.04 2.99 2.88 2kkeA1 LYS 11 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 2kkeA1 ASP 12 H 0.00 0.01 0.00 -0.55 8.40 7.87 2kkeA1 ASP 12 HA 0.00 0.17 0.41 -0.75 4.63 4.46 2kkeA1 ASP 12 HB2 0.00 -0.01 -0.01 -0.04 2.71 2.65 2kkeA1 ASP 12 HB3 0.00 0.02 -0.10 -0.04 2.70 2.58 2kkeA1 THR 13 H 0.00 0.06 -0.39 -0.55 8.28 7.40 2kkeA1 THR 13 HA 0.00 0.16 0.80 -0.75 4.39 4.60 2kkeA1 THR 13 HB 0.00 0.08 -0.09 -0.04 4.32 4.27 2kkeA1 THR 13 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 2kkeA1 LYS 14 H 0.00 0.12 0.06 -0.55 8.42 8.05 2kkeA1 LYS 14 HA 0.00 0.15 0.52 -0.75 4.32 4.24 2kkeA1 LYS 14 HB2 0.00 -0.03 0.03 -0.04 1.87 1.83 2kkeA1 LYS 14 HB3 0.00 0.06 0.02 -0.04 1.79 1.83 2kkeA1 LYS 14 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.39 2kkeA1 LYS 14 HG3 0.00 -0.00 -0.00 -0.04 1.46 1.41 2kkeA1 LYS 14 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2kkeA1 LYS 14 HD3 0.00 0.04 -0.22 -0.04 1.68 1.46 2kkeA1 LYS 14 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2kkeA1 LYS 14 HE3 0.00 0.05 -0.08 -0.04 2.99 2.91 2kkeA1 PRO 15 HA 0.00 0.04 0.40 -0.51 4.44 4.37 2kkeA1 PRO 15 HB2 0.00 -0.01 -0.02 -0.04 2.28 2.21 2kkeA1 PRO 15 HB3 0.00 0.03 0.08 -0.04 2.02 2.10 2kkeA1 PRO 15 HG2 -0.00 0.01 0.14 -0.04 2.03 2.13 2kkeA1 PRO 15 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 2kkeA1 PRO 15 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 2kkeA1 PRO 15 HD3 0.00 0.21 0.23 -0.04 3.65 4.05 2kkeA1 VAL 16 H -0.00 0.23 0.20 -0.55 8.24 8.12 2kkeA1 VAL 16 HA -0.00 0.11 0.68 -0.75 4.13 4.16 2kkeA1 VAL 16 HB -0.00 0.09 -0.19 -0.04 2.12 1.98 2kkeA1 VAL 16 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.87 2kkeA1 VAL 16 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 2kkeA1 VAL 17 H -0.01 0.17 0.10 -0.55 8.24 7.96 2kkeA1 VAL 17 HA -0.01 0.12 0.81 -0.75 4.13 4.30 2kkeA1 VAL 17 HB -0.01 0.00 0.01 -0.04 2.12 2.09 2kkeA1 VAL 17 HG13 -0.01 -0.00 0.07 -0.04 0.97 0.98 2kkeA1 VAL 17 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.75 2kkeA1 VAL 18 H -0.01 0.20 0.18 -0.55 8.24 8.06 2kkeA1 VAL 18 HA -0.02 0.19 0.88 -0.75 4.13 4.42 2kkeA1 VAL 18 HB -0.01 0.05 -0.07 -0.04 2.12 2.05 2kkeA1 VAL 18 HG13 -0.01 -0.00 -0.02 -0.04 0.97 0.90 2kkeA1 VAL 18 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.79 2kkeA1 ARG 19 H -0.05 0.20 0.09 -0.55 8.46 8.15 2kkeA1 ARG 19 HA -0.06 0.16 0.94 -0.75 4.34 4.63 2kkeA1 ARG 19 HB2 -0.10 -0.00 0.11 -0.04 1.90 1.87 2kkeA1 ARG 19 HB3 -0.11 0.04 -0.02 -0.04 1.80 1.66 2kkeA1 ARG 19 HG2 -0.05 0.04 -0.17 -0.04 1.67 1.46 2kkeA1 ARG 19 HG3 -0.04 -0.01 -0.22 -0.04 1.67 1.35 2kkeA1 ARG 19 HD2 -0.04 0.01 -0.06 -0.04 3.22 3.09 2kkeA1 ARG 19 HD3 -0.05 0.00 -0.03 -0.04 3.22 3.10 2kkeA1 LEU 20 H -0.06 0.19 0.15 -0.55 8.37 8.10 2kkeA1 LEU 20 HA -0.11 0.19 0.85 -0.75 4.35 4.53 2kkeA1 LEU 20 HB2 0.00 0.04 -0.10 -0.04 1.64 1.53 2kkeA1 LEU 20 HB3 0.01 0.01 -0.01 -0.04 1.64 1.60 2kkeA1 LEU 20 HG 0.10 0.03 -0.03 -0.04 1.64 1.69 2kkeA1 LEU 20 HD13 0.13 0.01 0.05 -0.04 0.93 1.08 2kkeA1 LEU 20 HD23 0.05 0.01 -0.12 -0.04 0.89 0.79 2kkeA1 TYR 21 H 0.21 0.13 0.14 -0.55 8.29 8.21 2kkeA1 TYR 21 HA 0.00 0.20 0.46 -0.75 4.56 4.46 2kkeA1 TYR 21 HB2 0.00 -0.08 0.13 -0.04 3.06 3.07 2kkeA1 TYR 21 HB3 0.00 0.01 0.08 -0.04 2.98 3.03 2kkeA1 TYR 21 HD2 -0.00 -0.03 0.08 -0.04 7.15 7.16 2kkeA1 TYR 21 HE2 -0.00 0.03 0.02 -0.04 6.85 6.86 2kkeA1 PRO 22 HA 0.03 0.12 0.32 -0.51 4.44 4.40 2kkeA1 PRO 22 HB2 0.04 -0.01 0.13 -0.04 2.28 2.39 2kkeA1 PRO 22 HB3 0.03 0.09 0.10 -0.04 2.02 2.19 2kkeA1 PRO 22 HG2 0.04 0.07 0.12 -0.04 2.03 2.22 2kkeA1 PRO 22 HG3 0.02 0.11 0.13 -0.04 2.03 2.24 2kkeA1 PRO 22 HD2 0.14 0.08 0.21 -0.04 3.68 4.07 2kkeA1 PRO 22 HD3 0.04 0.23 0.27 -0.04 3.65 4.15 2kkeA1 ASP 23 H 0.07 0.17 -0.05 -0.55 8.40 8.04 2kkeA1 ASP 23 HA 0.03 0.11 0.38 -0.75 4.63 4.39 2kkeA1 ASP 23 HB2 0.02 -0.00 0.03 -0.04 2.71 2.72 2kkeA1 ASP 23 HB3 0.01 0.07 0.05 -0.04 2.70 2.79 2kkeA1 GLU 24 H 0.08 0.09 -0.37 -0.55 8.60 7.85 2kkeA1 GLU 24 HA 0.03 0.11 0.50 -0.75 4.29 4.18 2kkeA1 GLU 24 HB2 0.13 0.08 0.12 -0.04 2.09 2.38 2kkeA1 GLU 24 HB3 0.07 0.04 0.02 -0.04 1.99 2.08 2kkeA1 GLU 24 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 2kkeA1 GLU 24 HG3 0.02 -0.09 -0.01 -0.04 2.34 2.22 2kkeA1 ILE 25 H 0.06 0.59 -0.05 -0.55 8.25 8.29 2kkeA1 ILE 25 HA 0.04 0.03 0.51 -0.75 4.18 4.01 2kkeA1 ILE 25 HB 0.03 0.14 0.10 -0.04 1.89 2.11 2kkeA1 ILE 25 HG12 0.03 -0.05 -0.05 -0.04 1.49 1.39 2kkeA1 ILE 25 HG13 0.04 0.19 -0.20 -0.04 1.21 1.21 2kkeA1 ILE 25 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 2kkeA1 ILE 25 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 2kkeA1 GLU 26 H 0.03 0.51 -0.22 -0.55 8.60 8.37 2kkeA1 GLU 26 HA 0.01 0.03 0.44 -0.75 4.29 4.02 2kkeA1 GLU 26 HB2 0.02 0.01 0.07 -0.04 2.09 2.14 2kkeA1 GLU 26 HB3 0.02 0.09 0.16 -0.04 1.99 2.22 2kkeA1 GLU 26 HG2 0.01 0.03 -0.14 -0.04 2.34 2.20 2kkeA1 GLU 26 HG3 0.01 -0.01 0.05 -0.04 2.34 2.34 2kkeA1 ALA 27 H 0.02 0.42 -0.18 -0.55 8.40 8.12 2kkeA1 ALA 27 HA 0.01 0.07 0.58 -0.75 4.34 4.25 2kkeA1 ALA 27 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 2kkeA1 LEU 28 H 0.03 0.33 -0.32 -0.55 8.37 7.86 2kkeA1 LEU 28 HA 0.04 0.08 0.45 -0.75 4.35 4.16 2kkeA1 LEU 28 HB2 0.05 0.05 0.10 -0.04 1.64 1.80 2kkeA1 LEU 28 HB3 0.04 0.05 0.21 -0.04 1.64 1.90 2kkeA1 LEU 28 HG 0.06 -0.01 -0.22 -0.04 1.64 1.43 2kkeA1 LEU 28 HD13 0.13 -0.00 -0.02 -0.04 0.93 1.00 2kkeA1 LEU 28 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.88 2kkeA1 LYS 29 H 0.01 0.68 0.01 -0.55 8.42 8.56 2kkeA1 LYS 29 HA -0.03 -0.01 0.31 -0.75 4.32 3.83 2kkeA1 LYS 29 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 2kkeA1 LYS 29 HB3 -0.00 0.00 0.13 -0.04 1.79 1.88 2kkeA1 LYS 29 HG2 0.00 0.08 0.18 -0.04 1.46 1.69 2kkeA1 LYS 29 HG3 -0.00 0.05 -0.17 -0.04 1.46 1.30 2kkeA1 LYS 29 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2kkeA1 LYS 29 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 2kkeA1 LYS 29 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 2kkeA1 LYS 29 HE3 0.01 -0.03 -0.16 -0.04 2.99 2.77 2kkeA1 SER 30 H -0.00 0.19 -0.73 -0.55 8.46 7.38 2kkeA1 SER 30 HA -0.01 0.04 0.45 -0.75 4.49 4.21 2kkeA1 SER 30 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 2kkeA1 SER 30 HB3 0.00 0.17 0.03 -0.04 3.93 4.08 2kkeA1 ARG 31 H -0.01 0.49 -0.31 -0.55 8.46 8.07 2kkeA1 ARG 31 HA -0.02 0.16 0.81 -0.75 4.34 4.54 2kkeA1 ARG 31 HB2 0.02 -0.07 0.17 -0.04 1.90 1.97 2kkeA1 ARG 31 HB3 0.01 -0.03 -0.04 -0.04 1.80 1.70 2kkeA1 ARG 31 HG2 0.02 0.17 0.18 -0.04 1.67 1.99 2kkeA1 ARG 31 HG3 0.04 -0.03 -0.03 -0.04 1.67 1.60 2kkeA1 ARG 31 HD2 0.04 -0.06 0.02 -0.04 3.22 3.18 2kkeA1 ARG 31 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 2kkeA1 VAL 32 H -0.07 0.23 -0.25 -0.55 8.24 7.60 2kkeA1 VAL 32 HA -0.32 0.10 0.76 -0.75 4.13 3.92 2kkeA1 VAL 32 HB -0.35 0.02 0.07 -0.04 2.12 1.82 2kkeA1 VAL 32 HG13 -0.15 0.03 -0.10 -0.04 0.97 0.71 2kkeA1 VAL 32 HG23 -0.10 0.07 0.02 -0.04 0.95 0.90 2kkeA1 PRO 33 HA -0.07 0.13 0.48 -0.51 4.44 4.48 2kkeA1 PRO 33 HB2 -0.04 -0.18 0.11 -0.04 2.28 2.12 2kkeA1 PRO 33 HB3 -0.04 0.10 0.12 -0.04 2.02 2.16 2kkeA1 PRO 33 HG2 -0.18 -0.00 0.09 -0.04 2.03 1.90 2kkeA1 PRO 33 HG3 -0.05 0.05 0.11 -0.04 2.03 2.10 2kkeA1 PRO 33 HD2 -0.81 0.09 0.22 -0.04 3.68 3.14 2kkeA1 PRO 33 HD3 -0.42 0.21 0.23 -0.04 3.65 3.64 2kkeA1 ALA 34 H -0.04 0.14 0.12 -0.55 8.40 8.07 2kkeA1 ALA 34 HA -0.04 0.22 0.60 -0.75 4.34 4.36 2kkeA1 ALA 34 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 2kkeA1 ASN 35 H -0.03 0.01 -0.45 -0.55 8.53 7.51 2kkeA1 ASN 35 HA -0.00 0.23 0.87 -0.75 4.76 5.10 2kkeA1 ASN 35 HB2 0.01 -0.10 0.12 -0.04 2.88 2.87 2kkeA1 ASN 35 HB3 0.01 0.03 0.01 -0.04 2.79 2.80 2kkeA1 ASN 35 HD21 -0.00 -0.03 0.03 -0.04 7.03 6.99 2kkeA1 ASN 35 HD22 -0.00 0.05 -0.02 -0.04 7.74 7.72 2kkeA1 THR 36 H 0.01 0.04 0.05 -0.55 8.28 7.83 2kkeA1 THR 36 HA 0.03 0.08 0.60 -0.75 4.39 4.35 2kkeA1 THR 36 HB 0.16 0.01 0.10 -0.04 4.32 4.55 2kkeA1 THR 36 HG23 0.12 0.05 -0.14 -0.04 1.22 1.20 2kkeA1 SER 37 H 0.03 0.13 0.16 -0.55 8.46 8.23 2kkeA1 SER 37 HA -0.01 0.22 0.49 -0.75 4.49 4.44 2kkeA1 SER 37 HB2 0.01 -0.07 0.12 -0.04 3.95 3.97 2kkeA1 SER 37 HB3 0.00 0.14 0.09 -0.04 3.93 4.13 2kkeA1 MET 38 H 0.01 0.21 0.16 -0.55 8.47 8.30 2kkeA1 MET 38 HA 0.11 0.12 0.27 -0.75 4.52 4.26 2kkeA1 MET 38 HB2 0.03 -0.04 0.18 -0.04 2.15 2.27 2kkeA1 MET 38 HB3 0.05 0.04 0.03 -0.04 2.03 2.11 2kkeA1 MET 38 HG2 0.01 0.06 0.05 -0.04 2.63 2.71 2kkeA1 MET 38 HG3 -0.01 0.00 0.13 -0.04 2.56 2.65 2kkeA1 MET 38 HE3 0.03 -0.00 -0.00 -0.04 2.10 2.08 2kkeA1 SER 39 H 0.03 0.12 -0.05 -0.55 8.46 8.02 2kkeA1 SER 39 HA 0.03 0.08 0.30 -0.75 4.49 4.15 2kkeA1 SER 39 HB2 0.02 -0.02 0.02 -0.04 3.95 3.93 2kkeA1 SER 39 HB3 0.02 0.08 0.04 -0.04 3.93 4.03 2kkeA1 ALA 40 H 0.06 0.11 -0.46 -0.55 8.40 7.56 2kkeA1 ALA 40 HA 0.03 0.18 0.77 -0.75 4.34 4.56 2kkeA1 ALA 40 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 2kkeA1 TYR 41 H 0.16 0.54 0.00 -0.55 8.29 8.44 2kkeA1 TYR 41 HA 0.00 0.02 0.35 -0.75 4.56 4.18 2kkeA1 TYR 41 HB2 0.00 0.09 -0.16 -0.04 3.06 2.95 2kkeA1 TYR 41 HB3 0.00 -0.02 0.04 -0.04 2.98 2.95 2kkeA1 TYR 41 HD2 0.00 -0.04 -0.05 -0.04 7.15 7.02 2kkeA1 TYR 41 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.80 2kkeA1 ILE 42 H 0.10 0.67 -0.04 -0.55 8.25 8.43 2kkeA1 ILE 42 HA -0.11 0.04 0.38 -0.75 4.18 3.73 2kkeA1 ILE 42 HB 0.02 0.10 -0.02 -0.04 1.89 1.95 2kkeA1 ILE 42 HG12 0.12 0.23 0.07 -0.04 1.49 1.87 2kkeA1 ILE 42 HG13 0.06 -0.04 -0.04 -0.04 1.21 1.15 2kkeA1 ILE 42 HG23 -0.00 -0.02 -0.02 -0.04 0.93 0.85 2kkeA1 ILE 42 HD13 0.12 -0.01 -0.05 -0.04 0.88 0.91 2kkeA1 ARG 43 H -0.02 0.27 -0.74 -0.55 8.46 7.41 2kkeA1 ARG 43 HA -0.02 0.02 0.25 -0.75 4.34 3.84 2kkeA1 ARG 43 HB2 -0.00 0.08 0.11 -0.04 1.90 2.05 2kkeA1 ARG 43 HB3 -0.02 0.13 0.06 -0.04 1.80 1.93 2kkeA1 ARG 43 HG2 -0.01 -0.04 -0.07 -0.04 1.67 1.52 2kkeA1 ARG 43 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 2kkeA1 ARG 43 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.11 2kkeA1 ARG 43 HD3 0.00 0.04 0.01 -0.04 3.22 3.23 2kkeA1 ARG 44 H -0.11 0.37 -0.29 -0.55 8.46 7.87 2kkeA1 ARG 44 HA -0.05 0.06 0.46 -0.75 4.34 4.06 2kkeA1 ARG 44 HB2 -0.08 -0.02 0.05 -0.04 1.90 1.81 2kkeA1 ARG 44 HB3 -0.10 0.01 0.10 -0.04 1.80 1.78 2kkeA1 ARG 44 HG2 -0.37 0.46 0.18 -0.04 1.67 1.89 2kkeA1 ARG 44 HG3 -0.22 -0.02 -0.11 -0.04 1.67 1.28 2kkeA1 ARG 44 HD2 -0.12 -0.03 -0.03 -0.04 3.22 3.00 2kkeA1 ARG 44 HD3 -0.17 -0.03 0.04 -0.04 3.22 3.02 2kkeA1 ILE 45 H -0.13 0.27 -0.24 -0.55 8.25 7.60 2kkeA1 ILE 45 HA -0.06 0.05 0.34 -0.75 4.18 3.75 2kkeA1 ILE 45 HB -0.06 0.13 0.18 -0.04 1.89 2.09 2kkeA1 ILE 45 HG12 -0.12 -0.00 0.02 -0.04 1.49 1.35 2kkeA1 ILE 45 HG13 -0.23 0.04 0.09 -0.04 1.21 1.06 2kkeA1 ILE 45 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2kkeA1 ILE 45 HD13 -0.05 -0.01 -0.00 -0.04 0.88 0.78 2kkeA1 ILE 46 H -0.03 0.40 -0.06 -0.55 8.25 8.01 2kkeA1 ILE 46 HA 0.00 0.05 0.44 -0.75 4.18 3.93 2kkeA1 ILE 46 HB 0.00 0.01 -0.01 -0.04 1.89 1.85 2kkeA1 ILE 46 HG12 -0.02 0.08 0.08 -0.04 1.49 1.59 2kkeA1 ILE 46 HG13 -0.00 0.08 -0.04 -0.04 1.21 1.21 2kkeA1 ILE 46 HG23 -0.02 0.01 -0.01 -0.04 0.93 0.87 2kkeA1 ILE 46 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.77 2kkeA1 LEU 47 H -0.01 0.39 -0.29 -0.55 8.37 7.91 2kkeA1 LEU 47 HA 0.01 0.02 0.35 -0.75 4.35 3.97 2kkeA1 LEU 47 HB2 -0.01 0.16 0.16 -0.04 1.64 1.90 2kkeA1 LEU 47 HB3 -0.02 0.12 0.16 -0.04 1.64 1.86 2kkeA1 LEU 47 HG -0.01 -0.06 -0.14 -0.04 1.64 1.39 2kkeA1 LEU 47 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 2kkeA1 LEU 47 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 2kkeA1 ASN 48 H 0.00 0.46 -0.31 -0.55 8.53 8.13 2kkeA1 ASN 48 HA -0.00 -0.04 0.40 -0.75 4.76 4.37 2kkeA1 ASN 48 HB2 0.02 0.19 0.13 -0.04 2.88 3.18 2kkeA1 ASN 48 HB3 0.01 -0.06 0.04 -0.04 2.79 2.74 2kkeA1 ASN 48 HD21 -0.01 -0.00 0.07 -0.04 7.03 7.04 2kkeA1 ASN 48 HD22 -0.03 -0.08 -0.05 -0.04 7.74 7.53 2kkeA1 HIS 49 H 0.10 0.36 -0.25 -0.55 8.41 8.07 2kkeA1 HIS 49 HA -0.01 -0.00 0.39 -0.75 4.63 4.26 2kkeA1 HIS 49 HB2 -0.01 -0.04 0.10 -0.04 3.26 3.28 2kkeA1 HIS 49 HB3 -0.01 0.14 0.07 -0.04 3.20 3.37 2kkeA1 HIS 49 HD2 -0.00 0.02 -0.12 -0.04 6.97 6.82 2kkeA1 HIS 49 HE1 -0.00 -0.02 0.02 -0.04 7.75 7.70 2kkeA1 LEU 50 H 0.05 0.28 -0.46 -0.55 8.37 7.69 2kkeA1 LEU 50 HA -0.02 0.13 0.66 -0.75 4.35 4.36 2kkeA1 LEU 50 HB2 0.02 0.09 0.22 -0.04 1.64 1.92 2kkeA1 LEU 50 HB3 0.00 -0.00 -0.01 -0.04 1.64 1.59 2kkeA1 LEU 50 HG 0.02 -0.04 -0.03 -0.04 1.64 1.56 2kkeA1 LEU 50 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 2kkeA1 LEU 50 HD23 0.08 0.00 -0.16 -0.04 0.89 0.78 2kkeA1 GLU 51 H -0.01 0.48 0.13 -0.55 8.60 8.66 2kkeA1 GLU 51 HA -0.02 0.12 0.42 -0.75 4.29 4.06 2kkeA1 GLU 51 HB2 -0.01 -0.00 -0.01 -0.04 2.09 2.02 2kkeA1 GLU 51 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.98 2kkeA1 GLU 51 HG2 -0.01 0.23 0.06 -0.04 2.34 2.58 2kkeA1 GLU 51 HG3 -0.01 -0.08 0.07 -0.04 2.34 2.28 2kkeA1 ASP 52 H -0.02 0.21 0.08 -0.55 8.40 8.12 2kkeA1 ASP 52 HA -0.02 0.03 0.48 -0.75 4.63 4.37 2kkeA1 ASP 52 HB2 -0.01 -0.10 0.15 -0.04 2.71 2.71 2kkeA1 ASP 52 HB3 -0.02 0.15 0.12 -0.04 2.70 2.91 2kkeA1 GLU 53 H -0.09 0.31 -0.21 -0.55 8.60 8.07 2kkeA1 GLU 53 HA -0.10 0.14 0.63 -0.75 4.29 4.21 2kkeA1 GLU 53 HB2 -0.47 0.19 0.15 -0.04 2.09 1.92 2kkeA1 GLU 53 HB3 -0.29 -0.05 0.08 -0.04 1.99 1.69 2kkeA1 GLU 53 HG2 -0.07 0.01 -0.08 -0.04 2.34 2.16 2kkeA1 GLU 53 HG3 -0.06 -0.04 -0.15 -0.04 2.34 2.05