============================================================================= 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. TYR 5 0.840 131.703 -5.290 -19.175 -99.200 -91.000 HIS 15 0.900 139.212 -4.624 -4.837 -99.200 -91.000 HIS 25 0.900 133.767 -1.328 12.209 -99.200 -91.000 TYR 32 0.840 130.201 1.627 20.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6sA29 GLY 1 HA2 0.01 0.02 0.13 -0.51 4.01 3.67 2k6sA29 GLY 1 HA3 0.01 -0.10 0.21 -0.51 4.01 3.63 2k6sA29 SER 2 H 0.01 0.13 0.08 -0.55 8.46 8.13 2k6sA29 SER 2 HA 0.01 0.13 0.61 -0.75 4.49 4.49 2k6sA29 SER 2 HB2 0.00 0.01 0.10 -0.04 3.95 4.03 2k6sA29 SER 2 HB3 0.00 -0.00 0.00 -0.04 3.93 3.90 2k6sA29 LEU 3 H 0.01 0.10 -0.11 -0.55 8.37 7.83 2k6sA29 LEU 3 HA 0.01 0.05 0.50 -0.75 4.35 4.16 2k6sA29 LEU 3 HB2 0.01 0.03 0.15 -0.04 1.64 1.80 2k6sA29 LEU 3 HB3 0.01 0.00 0.10 -0.04 1.64 1.71 2k6sA29 LEU 3 HG 0.01 0.05 0.03 -0.04 1.64 1.69 2k6sA29 LEU 3 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 2k6sA29 LEU 3 HD23 0.01 -0.01 0.05 -0.04 0.89 0.90 2k6sA29 THR 4 H 0.02 0.61 0.26 -0.55 8.28 8.62 2k6sA29 THR 4 HA 0.05 0.17 0.51 -0.75 4.39 4.36 2k6sA29 THR 4 HB 0.08 -0.26 0.20 -0.04 4.32 4.30 2k6sA29 THR 4 HG23 0.03 0.04 -0.12 -0.04 1.22 1.13 2k6sA29 TYR 5 H 0.16 0.25 0.15 -0.55 8.29 8.29 2k6sA29 TYR 5 HA 0.00 0.06 0.41 -0.75 4.56 4.28 2k6sA29 TYR 5 HB2 0.00 0.06 0.17 -0.04 3.06 3.25 2k6sA29 TYR 5 HB3 0.00 0.01 0.12 -0.04 2.98 3.06 2k6sA29 TYR 5 HD2 0.00 -0.01 0.04 -0.04 7.15 7.14 2k6sA29 TYR 5 HE2 -0.00 0.02 -0.00 -0.04 6.85 6.83 2k6sA29 GLU 6 H 0.03 0.15 -0.23 -0.55 8.60 8.01 2k6sA29 GLU 6 HA -0.24 0.07 0.50 -0.75 4.29 3.87 2k6sA29 GLU 6 HB2 -0.01 -0.00 0.11 -0.04 2.09 2.14 2k6sA29 GLU 6 HB3 -0.03 0.09 0.00 -0.04 1.99 2.00 2k6sA29 GLU 6 HG2 -0.07 -0.01 0.11 -0.04 2.34 2.33 2k6sA29 GLU 6 HG3 -0.09 -0.01 0.06 -0.04 2.34 2.27 2k6sA29 GLU 7 H -0.01 0.54 -0.16 -0.55 8.60 8.42 2k6sA29 GLU 7 HA -0.02 0.08 0.56 -0.75 4.29 4.16 2k6sA29 GLU 7 HB2 0.01 0.14 0.40 -0.04 2.09 2.60 2k6sA29 GLU 7 HB3 0.01 0.02 0.17 -0.04 1.99 2.15 2k6sA29 GLU 7 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 2k6sA29 GLU 7 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.25 2k6sA29 VAL 8 H -0.01 0.35 0.02 -0.55 8.24 8.05 2k6sA29 VAL 8 HA -0.00 0.06 0.43 -0.75 4.13 3.86 2k6sA29 VAL 8 HB 0.02 0.01 0.07 -0.04 2.12 2.18 2k6sA29 VAL 8 HG13 0.04 0.03 0.02 -0.04 0.97 1.01 2k6sA29 VAL 8 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 2k6sA29 LEU 9 H -0.14 0.36 -0.27 -0.55 8.37 7.77 2k6sA29 LEU 9 HA -0.11 0.03 0.39 -0.75 4.35 3.90 2k6sA29 LEU 9 HB2 -0.33 0.16 0.23 -0.04 1.64 1.66 2k6sA29 LEU 9 HB3 -0.16 0.04 0.05 -0.04 1.64 1.52 2k6sA29 LEU 9 HG -0.43 0.00 0.05 -0.04 1.64 1.22 2k6sA29 LEU 9 HD13 -0.35 -0.00 -0.01 -0.04 0.93 0.53 2k6sA29 LEU 9 HD23 -0.09 -0.01 -0.00 -0.04 0.89 0.74 2k6sA29 GLN 10 H -0.06 0.40 -0.16 -0.55 8.47 8.10 2k6sA29 GLN 10 HA -0.02 0.01 0.39 -0.75 4.36 3.99 2k6sA29 GLN 10 HB2 -0.02 0.15 0.12 -0.04 2.15 2.36 2k6sA29 GLN 10 HB3 -0.01 -0.04 0.07 -0.04 2.02 2.01 2k6sA29 GLN 10 HG2 -0.04 -0.07 0.05 -0.04 2.40 2.30 2k6sA29 GLN 10 HG3 -0.04 0.14 0.12 -0.04 2.39 2.57 2k6sA29 GLN 10 HE21 -0.02 0.03 0.03 -0.04 6.97 6.97 2k6sA29 GLN 10 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 2k6sA29 GLU 11 H -0.01 0.27 -0.66 -0.55 8.60 7.65 2k6sA29 GLU 11 HA 0.08 0.04 0.46 -0.75 4.29 4.11 2k6sA29 GLU 11 HB2 0.01 0.21 0.23 -0.04 2.09 2.49 2k6sA29 GLU 11 HB3 0.07 -0.06 0.05 -0.04 1.99 2.02 2k6sA29 GLU 11 HG2 0.04 -0.04 0.03 -0.04 2.34 2.33 2k6sA29 GLU 11 HG3 0.01 0.22 0.21 -0.04 2.34 2.74 2k6sA29 LEU 12 H 0.00 0.50 0.04 -0.55 8.37 8.37 2k6sA29 LEU 12 HA 0.01 0.01 0.43 -0.75 4.35 4.05 2k6sA29 LEU 12 HB2 -0.01 0.10 0.19 -0.04 1.64 1.88 2k6sA29 LEU 12 HB3 -0.00 0.05 0.04 -0.04 1.64 1.69 2k6sA29 LEU 12 HG -0.01 0.02 0.04 -0.04 1.64 1.64 2k6sA29 LEU 12 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 2k6sA29 LEU 12 HD23 -0.05 -0.01 0.05 -0.04 0.89 0.84 2k6sA29 VAL 13 H 0.01 0.33 -0.32 -0.55 8.24 7.71 2k6sA29 VAL 13 HA 0.02 0.04 0.48 -0.75 4.13 3.92 2k6sA29 VAL 13 HB -0.00 0.05 0.10 -0.04 2.12 2.22 2k6sA29 VAL 13 HG13 0.00 0.06 -0.07 -0.04 0.97 0.92 2k6sA29 VAL 13 HG23 0.00 -0.01 0.07 -0.04 0.95 0.97 2k6sA29 LYS 14 H 0.06 0.38 -0.44 -0.55 8.42 7.86 2k6sA29 LYS 14 HA 0.00 0.07 0.66 -0.75 4.32 4.30 2k6sA29 LYS 14 HB2 0.02 0.19 0.21 -0.04 1.87 2.26 2k6sA29 LYS 14 HB3 0.01 0.04 0.16 -0.04 1.79 1.96 2k6sA29 LYS 14 HG2 -0.07 -0.04 -0.00 -0.04 1.46 1.31 2k6sA29 LYS 14 HG3 -0.02 -0.02 0.07 -0.04 1.46 1.45 2k6sA29 LYS 14 HD2 -0.00 0.03 0.01 -0.04 1.69 1.68 2k6sA29 LYS 14 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 2k6sA29 LYS 14 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.90 2k6sA29 LYS 14 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 2k6sA29 HIS 15 H 0.20 0.58 0.12 -0.55 8.41 8.77 2k6sA29 HIS 15 HA 0.00 0.04 0.44 -0.75 4.63 4.35 2k6sA29 HIS 15 HB2 -0.00 0.06 0.15 -0.04 3.26 3.44 2k6sA29 HIS 15 HB3 0.00 -0.01 0.02 -0.04 3.20 3.18 2k6sA29 HIS 15 HD2 -0.00 0.24 0.05 -0.04 6.97 7.20 2k6sA29 HIS 15 HE1 0.00 0.00 -0.00 -0.04 7.75 7.70 2k6sA29 LYS 16 H 0.09 0.43 -0.27 -0.55 8.42 8.11 2k6sA29 LYS 16 HA 0.04 0.06 0.45 -0.75 4.32 4.12 2k6sA29 LYS 16 HB2 0.03 0.07 0.18 -0.04 1.87 2.11 2k6sA29 LYS 16 HB3 0.02 -0.03 -0.03 -0.04 1.79 1.72 2k6sA29 LYS 16 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 2k6sA29 LYS 16 HG3 0.03 0.11 0.08 -0.04 1.46 1.64 2k6sA29 LYS 16 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2k6sA29 LYS 16 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2k6sA29 LYS 16 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 2k6sA29 LYS 16 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2k6sA29 GLU 17 H 0.02 0.40 -0.17 -0.55 8.60 8.30 2k6sA29 GLU 17 HA 0.01 0.02 0.48 -0.75 4.29 4.05 2k6sA29 GLU 17 HB2 0.00 -0.06 0.13 -0.04 2.09 2.11 2k6sA29 GLU 17 HB3 0.01 0.14 0.21 -0.04 1.99 2.31 2k6sA29 GLU 17 HG2 -0.01 0.16 0.17 -0.04 2.34 2.63 2k6sA29 GLU 17 HG3 -0.01 -0.08 -0.11 -0.04 2.34 2.10 2k6sA29 LEU 18 H -0.00 0.53 -0.25 -0.55 8.37 8.10 2k6sA29 LEU 18 HA -0.01 -0.01 0.41 -0.75 4.35 3.99 2k6sA29 LEU 18 HB2 -0.05 0.12 0.20 -0.04 1.64 1.87 2k6sA29 LEU 18 HB3 -0.04 -0.03 -0.02 -0.04 1.64 1.50 2k6sA29 LEU 18 HG -0.05 0.03 0.06 -0.04 1.64 1.64 2k6sA29 LEU 18 HD13 -0.17 -0.03 -0.06 -0.04 0.93 0.63 2k6sA29 LEU 18 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.82 2k6sA29 LEU 19 H 0.02 0.44 -0.28 -0.55 8.37 8.00 2k6sA29 LEU 19 HA 0.02 0.02 0.42 -0.75 4.35 4.05 2k6sA29 LEU 19 HB2 0.03 0.20 0.21 -0.04 1.64 2.03 2k6sA29 LEU 19 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.56 2k6sA29 LEU 19 HG 0.03 -0.03 0.05 -0.04 1.64 1.64 2k6sA29 LEU 19 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 2k6sA29 LEU 19 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 2k6sA29 ARG 20 H 0.01 0.30 -0.38 -0.55 8.46 7.84 2k6sA29 ARG 20 HA 0.01 0.04 0.44 -0.75 4.34 4.08 2k6sA29 ARG 20 HB2 0.01 0.10 0.24 -0.04 1.90 2.21 2k6sA29 ARG 20 HB3 0.01 -0.01 0.16 -0.04 1.80 1.91 2k6sA29 ARG 20 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 2k6sA29 ARG 20 HG3 0.01 -0.02 0.08 -0.04 1.67 1.70 2k6sA29 ARG 20 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 2k6sA29 ARG 20 HD3 0.01 -0.02 0.02 -0.04 3.22 3.18 2k6sA29 ARG 21 H 0.02 0.53 0.05 -0.55 8.46 8.51 2k6sA29 ARG 21 HA 0.02 -0.04 0.42 -0.75 4.34 3.99 2k6sA29 ARG 21 HB2 0.02 0.15 0.18 -0.04 1.90 2.20 2k6sA29 ARG 21 HB3 0.06 0.04 -0.03 -0.04 1.80 1.83 2k6sA29 ARG 21 HG2 0.00 -0.07 0.06 -0.04 1.67 1.62 2k6sA29 ARG 21 HG3 -0.00 0.00 0.06 -0.04 1.67 1.69 2k6sA29 ARG 21 HD2 -0.00 0.00 0.01 -0.04 3.22 3.19 2k6sA29 ARG 21 HD3 0.02 0.04 0.02 -0.04 3.22 3.26 2k6sA29 LYS 22 H 0.03 0.44 -0.37 -0.55 8.42 7.96 2k6sA29 LYS 22 HA 0.04 -0.03 0.33 -0.75 4.32 3.90 2k6sA29 LYS 22 HB2 0.02 0.14 0.17 -0.04 1.87 2.16 2k6sA29 LYS 22 HB3 0.02 0.02 0.01 -0.04 1.79 1.79 2k6sA29 LYS 22 HG2 0.00 -0.05 0.09 -0.04 1.46 1.46 2k6sA29 LYS 22 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 2k6sA29 LYS 22 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 2k6sA29 LYS 22 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2k6sA29 LYS 22 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 2k6sA29 LYS 22 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2k6sA29 ASP 23 H 0.03 0.44 -0.67 -0.55 8.40 7.65 2k6sA29 ASP 23 HA 0.03 0.11 0.74 -0.75 4.63 4.76 2k6sA29 ASP 23 HB2 0.02 0.15 0.18 -0.04 2.71 3.02 2k6sA29 ASP 23 HB3 0.02 -0.05 0.13 -0.04 2.70 2.76 2k6sA29 THR 24 H 0.03 0.51 0.21 -0.55 8.28 8.48 2k6sA29 THR 24 HA 0.02 0.02 0.39 -0.75 4.39 4.07 2k6sA29 THR 24 HB 0.01 -0.01 0.13 -0.04 4.32 4.41 2k6sA29 THR 24 HG23 -0.02 -0.00 0.00 -0.04 1.22 1.16 2k6sA29 HIS 25 H 0.11 0.91 -0.09 -0.55 8.41 8.80 2k6sA29 HIS 25 HA 0.01 -0.00 0.51 -0.75 4.63 4.39 2k6sA29 HIS 25 HB2 -0.00 0.12 0.07 -0.04 3.26 3.41 2k6sA29 HIS 25 HB3 -0.00 0.05 -0.03 -0.04 3.20 3.18 2k6sA29 HIS 25 HD2 -0.01 0.00 -0.03 -0.04 6.97 6.89 2k6sA29 HIS 25 HE1 -0.04 -0.00 0.00 -0.04 7.75 7.67 2k6sA29 ILE 26 H 0.10 0.34 -0.22 -0.55 8.25 7.92 2k6sA29 ILE 26 HA 0.05 0.01 0.44 -0.75 4.18 3.92 2k6sA29 ILE 26 HB 0.02 -0.06 0.13 -0.04 1.89 1.95 2k6sA29 ILE 26 HG12 0.04 0.19 0.37 -0.04 1.49 2.04 2k6sA29 ILE 26 HG13 0.03 0.04 -0.11 -0.04 1.21 1.14 2k6sA29 ILE 26 HG23 0.00 -0.01 0.10 -0.04 0.93 0.98 2k6sA29 ILE 26 HD13 0.02 -0.03 0.05 -0.04 0.88 0.87 2k6sA29 ARG 27 H 0.07 0.27 -0.62 -0.55 8.46 7.63 2k6sA29 ARG 27 HA 0.04 0.10 0.63 -0.75 4.34 4.35 2k6sA29 ARG 27 HB2 0.03 0.03 -0.02 -0.04 1.90 1.91 2k6sA29 ARG 27 HB3 0.03 0.09 0.15 -0.04 1.80 2.04 2k6sA29 ARG 27 HG2 0.02 -0.04 -0.05 -0.04 1.67 1.57 2k6sA29 ARG 27 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.62 2k6sA29 ARG 27 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.14 2k6sA29 ARG 27 HD3 0.02 0.03 -0.06 -0.04 3.22 3.17 2k6sA29 GLU 28 H 0.06 0.65 0.14 -0.55 8.60 8.90 2k6sA29 GLU 28 HA 0.06 0.06 0.52 -0.75 4.29 4.17 2k6sA29 GLU 28 HB2 0.08 -0.04 0.07 -0.04 2.09 2.16 2k6sA29 GLU 28 HB3 0.02 0.02 0.16 -0.04 1.99 2.15 2k6sA29 GLU 28 HG2 -0.08 -0.04 0.09 -0.04 2.34 2.27 2k6sA29 GLU 28 HG3 0.11 0.18 0.41 -0.04 2.34 2.99 2k6sA29 LEU 29 H 0.14 0.65 0.02 -0.55 8.37 8.63 2k6sA29 LEU 29 HA 0.18 -0.00 0.43 -0.75 4.35 4.21 2k6sA29 LEU 29 HB2 0.14 0.23 0.16 -0.04 1.64 2.13 2k6sA29 LEU 29 HB3 0.06 0.05 -0.05 -0.04 1.64 1.66 2k6sA29 LEU 29 HG 0.00 -0.05 0.09 -0.04 1.64 1.64 2k6sA29 LEU 29 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 2k6sA29 LEU 29 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.84 2k6sA29 GLU 30 H 0.08 0.17 -0.97 -0.55 8.60 7.32 2k6sA29 GLU 30 HA 0.05 0.04 0.42 -0.75 4.29 4.04 2k6sA29 GLU 30 HB2 0.04 0.15 0.24 -0.04 2.09 2.48 2k6sA29 GLU 30 HB3 0.03 -0.03 -0.00 -0.04 1.99 1.95 2k6sA29 GLU 30 HG2 0.03 -0.02 0.08 -0.04 2.34 2.39 2k6sA29 GLU 30 HG3 0.02 -0.02 0.08 -0.04 2.34 2.39 2k6sA29 ASP 31 H 0.07 0.41 -0.25 -0.55 8.40 8.07 2k6sA29 ASP 31 HA 0.01 0.11 0.60 -0.75 4.63 4.59 2k6sA29 ASP 31 HB2 0.02 0.14 0.20 -0.04 2.71 3.02 2k6sA29 ASP 31 HB3 -0.04 -0.02 -0.02 -0.04 2.70 2.57 2k6sA29 TYR 32 H 0.17 0.29 -0.14 -0.55 8.29 8.06 2k6sA29 TYR 32 HA 0.01 0.06 0.44 -0.75 4.56 4.31 2k6sA29 TYR 32 HB2 0.02 0.01 0.19 -0.04 3.06 3.24 2k6sA29 TYR 32 HB3 0.02 0.03 -0.00 -0.04 2.98 2.98 2k6sA29 TYR 32 HD2 0.01 0.02 -0.02 -0.04 7.15 7.12 2k6sA29 TYR 32 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 2k6sA29 ILE 33 H 0.13 0.49 -0.19 -0.55 8.25 8.13 2k6sA29 ILE 33 HA 0.08 0.07 0.50 -0.75 4.18 4.07 2k6sA29 ILE 33 HB 0.05 0.10 0.01 -0.04 1.89 2.01 2k6sA29 ILE 33 HG12 0.04 -0.05 0.01 -0.04 1.49 1.45 2k6sA29 ILE 33 HG13 0.09 0.01 0.08 -0.04 1.21 1.34 2k6sA29 ILE 33 HG23 0.03 -0.02 0.06 -0.04 0.93 0.97 2k6sA29 ILE 33 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.84 2k6sA29 ASP 34 H 0.04 0.12 -0.90 -0.55 8.40 7.11 2k6sA29 ASP 34 HA 0.02 0.06 0.42 -0.75 4.63 4.37 2k6sA29 ASP 34 HB2 0.01 0.11 0.26 -0.04 2.71 3.06 2k6sA29 ASP 34 HB3 -0.00 -0.00 -0.07 -0.04 2.70 2.58 2k6sA29 ASN 35 H 0.01 0.32 -0.38 -0.55 8.53 7.93 2k6sA29 ASN 35 HA -0.02 0.01 0.17 -0.75 4.76 4.16 2k6sA29 ASN 35 HB2 0.02 0.13 0.06 -0.04 2.88 3.05 2k6sA29 ASN 35 HB3 0.00 -0.03 -0.10 -0.04 2.79 2.63 2k6sA29 ASN 35 HD21 -0.04 0.39 0.21 -0.04 7.03 7.55 2k6sA29 ASN 35 HD22 -0.17 -0.10 0.06 -0.04 7.74 7.48 2k6sA29 LEU 36 H 0.02 0.17 -0.61 -0.55 8.37 7.40 2k6sA29 LEU 36 HA 0.01 -0.01 0.35 -0.75 4.35 3.93 2k6sA29 LEU 36 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 2k6sA29 LEU 36 HB3 0.01 -0.04 0.03 -0.04 1.64 1.60 2k6sA29 LEU 36 HG 0.02 0.05 0.02 -0.04 1.64 1.69 2k6sA29 LEU 36 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 2k6sA29 LEU 36 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 2k6sA29 LEU 37 H 0.01 0.30 -0.14 -0.55 8.37 7.99 2k6sA29 LEU 37 HA 0.00 0.17 0.91 -0.75 4.35 4.68 2k6sA29 LEU 37 HB2 0.00 -0.04 0.19 -0.04 1.64 1.75 2k6sA29 LEU 37 HB3 0.00 -0.03 0.00 -0.04 1.64 1.58 2k6sA29 LEU 37 HG 0.01 0.11 0.11 -0.04 1.64 1.83 2k6sA29 LEU 37 HD13 0.00 -0.02 0.06 -0.04 0.93 0.93 2k6sA29 LEU 37 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 2k6sA29 VAL 38 H -0.00 0.42 -0.24 -0.55 8.24 7.86 2k6sA29 VAL 38 HA -0.01 0.10 0.66 -0.75 4.13 4.13 2k6sA29 VAL 38 HB -0.01 0.16 -0.57 -0.04 2.12 1.66 2k6sA29 VAL 38 HG13 -0.02 0.03 -0.35 -0.04 0.97 0.59 2k6sA29 VAL 38 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.93 2k6sA29 ARG 39 H -0.01 0.10 0.07 -0.55 8.46 8.06 2k6sA29 ARG 39 HA -0.01 0.04 0.48 -0.75 4.34 4.10 2k6sA29 ARG 39 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.95 2k6sA29 ARG 39 HB3 -0.02 -0.03 0.16 -0.04 1.80 1.87 2k6sA29 ARG 39 HG2 -0.01 -0.05 -0.05 -0.04 1.67 1.52 2k6sA29 ARG 39 HG3 -0.01 0.15 -0.20 -0.04 1.67 1.57 2k6sA29 ARG 39 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.15 2k6sA29 ARG 39 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2k6sA29 VAL 40 H -0.01 0.16 0.30 -0.55 8.24 8.14 2k6sA29 VAL 40 HA -0.02 0.10 0.75 -0.75 4.13 4.21 2k6sA29 VAL 40 HB -0.01 -0.08 0.06 -0.04 2.12 2.05 2k6sA29 VAL 40 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 2k6sA29 VAL 40 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97 2k6sA29 MET 41 H -0.02 0.10 0.07 -0.55 8.47 8.08 2k6sA29 MET 41 HA -0.01 0.23 0.67 -0.75 4.52 4.66 2k6sA29 MET 41 HB2 -0.01 -0.00 0.05 -0.04 2.15 2.14 2k6sA29 MET 41 HB3 -0.02 0.07 -0.16 -0.04 2.03 1.88 2k6sA29 MET 41 HG2 -0.02 0.03 0.00 -0.04 2.63 2.60 2k6sA29 MET 41 HG3 -0.02 -0.01 0.06 -0.04 2.56 2.55 2k6sA29 MET 41 HE3 -0.03 0.01 -0.05 -0.04 2.10 2.00