============================================================================= 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 0.840 131.541 -5.418 -19.099 -99.200 -91.000 HIS 15 0.900 139.134 -4.564 -4.843 -99.200 -91.000 HIS 25 0.900 133.719 -1.375 12.364 -99.200 -91.000 TYR 32 0.840 130.215 2.384 18.853 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6sA28 GLY 1 HA2 0.01 0.02 0.15 -0.51 4.01 3.69 2k6sA28 GLY 1 HA3 0.01 -0.07 0.20 -0.51 4.01 3.64 2k6sA28 SER 2 H 0.01 0.11 0.09 -0.55 8.46 8.13 2k6sA28 SER 2 HA 0.01 0.16 0.76 -0.75 4.49 4.67 2k6sA28 SER 2 HB2 0.01 0.01 0.08 -0.04 3.95 4.01 2k6sA28 SER 2 HB3 0.00 0.01 0.04 -0.04 3.93 3.93 2k6sA28 LEU 3 H 0.01 0.09 -0.02 -0.55 8.37 7.91 2k6sA28 LEU 3 HA 0.00 0.08 0.54 -0.75 4.35 4.23 2k6sA28 LEU 3 HB2 0.01 0.03 0.18 -0.04 1.64 1.82 2k6sA28 LEU 3 HB3 0.01 0.01 0.10 -0.04 1.64 1.72 2k6sA28 LEU 3 HG 0.01 0.04 0.06 -0.04 1.64 1.71 2k6sA28 LEU 3 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 2k6sA28 LEU 3 HD23 0.01 -0.01 0.06 -0.04 0.89 0.91 2k6sA28 THR 4 H 0.01 0.65 -0.04 -0.55 8.28 8.36 2k6sA28 THR 4 HA 0.04 0.20 0.55 -0.75 4.39 4.42 2k6sA28 THR 4 HB 0.08 -0.19 0.14 -0.04 4.32 4.31 2k6sA28 THR 4 HG23 0.03 0.06 0.00 -0.04 1.22 1.28 2k6sA28 TYR 5 H 0.15 0.25 0.13 -0.55 8.29 8.27 2k6sA28 TYR 5 HA -0.01 0.06 0.40 -0.75 4.56 4.26 2k6sA28 TYR 5 HB2 -0.00 0.06 0.16 -0.04 3.06 3.24 2k6sA28 TYR 5 HB3 -0.00 0.01 0.12 -0.04 2.98 3.06 2k6sA28 TYR 5 HD2 -0.00 0.00 -0.01 -0.04 7.15 7.10 2k6sA28 TYR 5 HE2 -0.00 0.02 -0.01 -0.04 6.85 6.82 2k6sA28 GLU 6 H 0.07 0.15 -0.26 -0.55 8.60 8.01 2k6sA28 GLU 6 HA -0.20 0.07 0.52 -0.75 4.29 3.92 2k6sA28 GLU 6 HB2 0.04 0.00 0.12 -0.04 2.09 2.21 2k6sA28 GLU 6 HB3 -0.01 0.09 0.01 -0.04 1.99 2.04 2k6sA28 GLU 6 HG2 -0.03 -0.02 0.12 -0.04 2.34 2.37 2k6sA28 GLU 6 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.35 2k6sA28 GLU 7 H -0.03 0.65 -0.13 -0.55 8.60 8.54 2k6sA28 GLU 7 HA -0.03 0.08 0.61 -0.75 4.29 4.19 2k6sA28 GLU 7 HB2 -0.01 0.06 0.43 -0.04 2.09 2.54 2k6sA28 GLU 7 HB3 -0.02 -0.00 0.08 -0.04 1.99 2.01 2k6sA28 GLU 7 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 2k6sA28 GLU 7 HG3 -0.00 -0.07 -0.00 -0.04 2.34 2.22 2k6sA28 VAL 8 H -0.07 0.34 -0.01 -0.55 8.24 7.95 2k6sA28 VAL 8 HA -0.06 0.08 0.40 -0.75 4.13 3.80 2k6sA28 VAL 8 HB -0.04 0.02 0.05 -0.04 2.12 2.10 2k6sA28 VAL 8 HG13 -0.10 0.04 0.01 -0.04 0.97 0.87 2k6sA28 VAL 8 HG23 -0.06 -0.00 -0.01 -0.04 0.95 0.84 2k6sA28 LEU 9 H -0.20 0.33 -0.31 -0.55 8.37 7.64 2k6sA28 LEU 9 HA -0.15 0.05 0.40 -0.75 4.35 3.89 2k6sA28 LEU 9 HB2 -0.24 0.08 0.17 -0.04 1.64 1.61 2k6sA28 LEU 9 HB3 -0.14 0.01 0.02 -0.04 1.64 1.48 2k6sA28 LEU 9 HG -0.54 0.02 0.07 -0.04 1.64 1.15 2k6sA28 LEU 9 HD13 -0.52 -0.01 -0.01 -0.04 0.93 0.36 2k6sA28 LEU 9 HD23 -0.12 -0.01 0.03 -0.04 0.89 0.75 2k6sA28 GLN 10 H -0.08 0.39 -0.11 -0.55 8.47 8.13 2k6sA28 GLN 10 HA -0.03 -0.00 0.44 -0.75 4.36 4.02 2k6sA28 GLN 10 HB2 -0.03 0.16 0.18 -0.04 2.15 2.42 2k6sA28 GLN 10 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.00 2k6sA28 GLN 10 HG2 -0.03 -0.04 0.07 -0.04 2.40 2.36 2k6sA28 GLN 10 HG3 -0.02 0.05 0.08 -0.04 2.39 2.46 2k6sA28 GLN 10 HE21 -0.01 0.03 0.03 -0.04 6.97 6.98 2k6sA28 GLN 10 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.67 2k6sA28 GLU 11 H -0.05 0.23 -0.69 -0.55 8.60 7.55 2k6sA28 GLU 11 HA 0.04 0.03 0.51 -0.75 4.29 4.11 2k6sA28 GLU 11 HB2 -0.04 0.11 0.17 -0.04 2.09 2.30 2k6sA28 GLU 11 HB3 -0.08 0.02 -0.00 -0.04 1.99 1.88 2k6sA28 GLU 11 HG2 0.05 -0.03 0.07 -0.04 2.34 2.39 2k6sA28 GLU 11 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30 2k6sA28 LEU 12 H -0.05 0.46 -0.17 -0.55 8.37 8.06 2k6sA28 LEU 12 HA -0.09 0.05 0.52 -0.75 4.35 4.07 2k6sA28 LEU 12 HB2 -0.07 0.10 0.18 -0.04 1.64 1.80 2k6sA28 LEU 12 HB3 -0.04 0.01 0.20 -0.04 1.64 1.77 2k6sA28 LEU 12 HG -0.04 -0.01 0.02 -0.04 1.64 1.56 2k6sA28 LEU 12 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2k6sA28 LEU 12 HD23 -0.07 -0.00 0.02 -0.04 0.89 0.80 2k6sA28 VAL 13 H -0.01 0.43 0.05 -0.55 8.24 8.16 2k6sA28 VAL 13 HA 0.01 0.04 0.41 -0.75 4.13 3.83 2k6sA28 VAL 13 HB -0.01 0.03 0.12 -0.04 2.12 2.23 2k6sA28 VAL 13 HG13 -0.00 0.02 0.12 -0.04 0.97 1.07 2k6sA28 VAL 13 HG23 0.01 -0.02 -0.05 -0.04 0.95 0.85 2k6sA28 LYS 14 H 0.03 0.45 -0.11 -0.55 8.42 8.24 2k6sA28 LYS 14 HA 0.03 -0.02 0.36 -0.75 4.32 3.93 2k6sA28 LYS 14 HB2 0.10 0.14 0.13 -0.04 1.87 2.20 2k6sA28 LYS 14 HB3 0.05 -0.02 -0.02 -0.04 1.79 1.76 2k6sA28 LYS 14 HG2 0.02 -0.06 0.07 -0.04 1.46 1.44 2k6sA28 LYS 14 HG3 0.02 0.06 0.13 -0.04 1.46 1.63 2k6sA28 LYS 14 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 2k6sA28 LYS 14 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 2k6sA28 LYS 14 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2k6sA28 LYS 14 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2k6sA28 HIS 15 H 0.22 0.37 -0.46 -0.55 8.41 7.99 2k6sA28 HIS 15 HA -0.00 -0.00 0.45 -0.75 4.63 4.33 2k6sA28 HIS 15 HB2 -0.01 0.23 0.21 -0.04 3.26 3.66 2k6sA28 HIS 15 HB3 -0.00 -0.05 0.03 -0.04 3.20 3.13 2k6sA28 HIS 15 HD2 -0.01 0.07 0.09 -0.04 6.97 7.07 2k6sA28 HIS 15 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 2k6sA28 LYS 16 H 0.09 0.48 -0.06 -0.55 8.42 8.37 2k6sA28 LYS 16 HA 0.04 0.04 0.51 -0.75 4.32 4.16 2k6sA28 LYS 16 HB2 0.03 0.13 0.27 -0.04 1.87 2.25 2k6sA28 LYS 16 HB3 0.02 -0.06 0.01 -0.04 1.79 1.73 2k6sA28 LYS 16 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 2k6sA28 LYS 16 HG3 0.03 0.03 0.04 -0.04 1.46 1.52 2k6sA28 LYS 16 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2k6sA28 LYS 16 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 2k6sA28 LYS 16 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.96 2k6sA28 LYS 16 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 2k6sA28 GLU 17 H 0.02 0.66 0.02 -0.55 8.60 8.76 2k6sA28 GLU 17 HA 0.01 0.04 0.50 -0.75 4.29 4.09 2k6sA28 GLU 17 HB2 0.01 -0.00 0.05 -0.04 2.09 2.11 2k6sA28 GLU 17 HB3 0.01 0.07 0.07 -0.04 1.99 2.10 2k6sA28 GLU 17 HG2 0.00 -0.07 0.09 -0.04 2.34 2.33 2k6sA28 GLU 17 HG3 0.00 0.00 0.01 -0.04 2.34 2.31 2k6sA28 LEU 18 H 0.00 0.62 -0.13 -0.55 8.37 8.32 2k6sA28 LEU 18 HA -0.01 -0.01 0.44 -0.75 4.35 4.01 2k6sA28 LEU 18 HB2 -0.06 0.25 0.25 -0.04 1.64 2.03 2k6sA28 LEU 18 HB3 -0.07 -0.02 -0.02 -0.04 1.64 1.50 2k6sA28 LEU 18 HG -0.03 -0.04 0.06 -0.04 1.64 1.59 2k6sA28 LEU 18 HD13 -0.10 -0.02 -0.04 -0.04 0.93 0.73 2k6sA28 LEU 18 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83 2k6sA28 LEU 19 H -0.00 0.43 -0.28 -0.55 8.37 7.97 2k6sA28 LEU 19 HA -0.00 0.01 0.42 -0.75 4.35 4.02 2k6sA28 LEU 19 HB2 0.01 0.22 0.24 -0.04 1.64 2.08 2k6sA28 LEU 19 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 2k6sA28 LEU 19 HG -0.00 -0.03 0.07 -0.04 1.64 1.63 2k6sA28 LEU 19 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 2k6sA28 LEU 19 HD23 0.01 -0.02 0.05 -0.04 0.89 0.88 2k6sA28 ARG 20 H 0.01 0.28 -0.42 -0.55 8.46 7.77 2k6sA28 ARG 20 HA 0.01 0.03 0.45 -0.75 4.34 4.07 2k6sA28 ARG 20 HB2 0.01 0.13 0.24 -0.04 1.90 2.23 2k6sA28 ARG 20 HB3 0.00 -0.01 0.15 -0.04 1.80 1.91 2k6sA28 ARG 20 HG2 0.00 -0.04 -0.01 -0.04 1.67 1.58 2k6sA28 ARG 20 HG3 0.00 -0.01 0.07 -0.04 1.67 1.69 2k6sA28 ARG 20 HD2 0.00 0.04 0.02 -0.04 3.22 3.25 2k6sA28 ARG 20 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 2k6sA28 ARG 21 H 0.01 0.54 0.05 -0.55 8.46 8.51 2k6sA28 ARG 21 HA 0.01 -0.04 0.38 -0.75 4.34 3.94 2k6sA28 ARG 21 HB2 0.02 0.12 0.17 -0.04 1.90 2.17 2k6sA28 ARG 21 HB3 0.04 0.06 -0.01 -0.04 1.80 1.85 2k6sA28 ARG 21 HG2 0.02 -0.08 0.04 -0.04 1.67 1.61 2k6sA28 ARG 21 HG3 0.00 0.00 0.05 -0.04 1.67 1.68 2k6sA28 ARG 21 HD2 0.06 0.03 -0.02 -0.04 3.22 3.25 2k6sA28 ARG 21 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 2k6sA28 LYS 22 H 0.02 0.46 -0.37 -0.55 8.42 7.98 2k6sA28 LYS 22 HA 0.03 -0.03 0.34 -0.75 4.32 3.92 2k6sA28 LYS 22 HB2 0.00 0.14 0.16 -0.04 1.87 2.13 2k6sA28 LYS 22 HB3 0.01 0.06 0.06 -0.04 1.79 1.88 2k6sA28 LYS 22 HG2 -0.00 -0.02 0.00 -0.04 1.46 1.40 2k6sA28 LYS 22 HG3 -0.00 -0.05 0.08 -0.04 1.46 1.45 2k6sA28 LYS 22 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.61 2k6sA28 LYS 22 HD3 -0.01 0.05 0.01 -0.04 1.68 1.68 2k6sA28 LYS 22 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2k6sA28 LYS 22 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 2k6sA28 ASP 23 H 0.02 0.46 -0.24 -0.55 8.40 8.10 2k6sA28 ASP 23 HA 0.02 0.05 0.57 -0.75 4.63 4.51 2k6sA28 ASP 23 HB2 0.01 0.17 0.22 -0.04 2.71 3.06 2k6sA28 ASP 23 HB3 0.00 -0.03 -0.00 -0.04 2.70 2.63 2k6sA28 THR 24 H 0.02 0.50 0.09 -0.55 8.28 8.34 2k6sA28 THR 24 HA -0.01 -0.00 0.38 -0.75 4.39 4.00 2k6sA28 THR 24 HB -0.00 0.03 0.14 -0.04 4.32 4.46 2k6sA28 THR 24 HG23 -0.04 -0.01 0.00 -0.04 1.22 1.13 2k6sA28 HIS 25 H 0.10 0.91 -0.23 -0.55 8.41 8.65 2k6sA28 HIS 25 HA 0.01 0.00 0.54 -0.75 4.63 4.42 2k6sA28 HIS 25 HB2 0.01 0.11 0.05 -0.04 3.26 3.39 2k6sA28 HIS 25 HB3 0.01 0.07 0.04 -0.04 3.20 3.27 2k6sA28 HIS 25 HD2 0.01 0.00 -0.03 -0.04 6.97 6.91 2k6sA28 HIS 25 HE1 0.07 -0.00 0.00 -0.04 7.75 7.77 2k6sA28 ILE 26 H 0.09 0.47 0.01 -0.55 8.25 8.27 2k6sA28 ILE 26 HA 0.05 0.00 0.43 -0.75 4.18 3.91 2k6sA28 ILE 26 HB 0.01 -0.05 0.13 -0.04 1.89 1.94 2k6sA28 ILE 26 HG12 0.01 -0.04 0.10 -0.04 1.49 1.53 2k6sA28 ILE 26 HG13 0.03 0.18 0.41 -0.04 1.21 1.79 2k6sA28 ILE 26 HG23 -0.00 0.02 0.09 -0.04 0.93 1.00 2k6sA28 ILE 26 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.75 2k6sA28 ARG 27 H 0.02 0.34 -0.64 -0.55 8.46 7.64 2k6sA28 ARG 27 HA -0.02 0.09 0.63 -0.75 4.34 4.29 2k6sA28 ARG 27 HB2 -0.01 0.01 -0.02 -0.04 1.90 1.83 2k6sA28 ARG 27 HB3 -0.02 0.08 0.13 -0.04 1.80 1.95 2k6sA28 ARG 27 HG2 -0.04 -0.03 0.01 -0.04 1.67 1.56 2k6sA28 ARG 27 HG3 -0.02 -0.03 -0.03 -0.04 1.67 1.55 2k6sA28 ARG 27 HD2 -0.05 0.07 -0.05 -0.04 3.22 3.16 2k6sA28 ARG 27 HD3 -0.06 -0.04 -0.25 -0.04 3.22 2.83 2k6sA28 GLU 28 H -0.04 0.64 0.13 -0.55 8.60 8.78 2k6sA28 GLU 28 HA -0.21 0.05 0.53 -0.75 4.29 3.91 2k6sA28 GLU 28 HB2 -0.25 -0.05 0.08 -0.04 2.09 1.82 2k6sA28 GLU 28 HB3 -0.12 0.02 0.18 -0.04 1.99 2.02 2k6sA28 GLU 28 HG2 -0.13 -0.02 0.10 -0.04 2.34 2.25 2k6sA28 GLU 28 HG3 0.00 0.17 0.46 -0.04 2.34 2.93 2k6sA28 LEU 29 H 0.02 0.73 0.03 -0.55 8.37 8.61 2k6sA28 LEU 29 HA 0.16 -0.00 0.43 -0.75 4.35 4.19 2k6sA28 LEU 29 HB2 0.23 0.20 0.15 -0.04 1.64 2.17 2k6sA28 LEU 29 HB3 0.09 0.05 -0.03 -0.04 1.64 1.71 2k6sA28 LEU 29 HG 0.32 -0.06 0.10 -0.04 1.64 1.96 2k6sA28 LEU 29 HD13 0.24 0.00 0.01 -0.04 0.93 1.15 2k6sA28 LEU 29 HD23 0.08 0.00 -0.01 -0.04 0.89 0.92 2k6sA28 GLU 30 H -0.07 0.21 -1.05 -0.55 8.60 7.15 2k6sA28 GLU 30 HA -0.00 0.04 0.48 -0.75 4.29 4.05 2k6sA28 GLU 30 HB2 -0.03 0.20 0.25 -0.04 2.09 2.47 2k6sA28 GLU 30 HB3 -0.04 -0.00 0.03 -0.04 1.99 1.94 2k6sA28 GLU 30 HG2 -0.00 0.01 0.10 -0.04 2.34 2.41 2k6sA28 GLU 30 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.34 2k6sA28 ASP 31 H -0.18 0.44 -0.20 -0.55 8.40 7.91 2k6sA28 ASP 31 HA -0.04 0.09 0.58 -0.75 4.63 4.51 2k6sA28 ASP 31 HB2 -0.13 0.03 0.12 -0.04 2.71 2.68 2k6sA28 ASP 31 HB3 -0.28 0.09 0.10 -0.04 2.70 2.57 2k6sA28 TYR 32 H -0.20 0.24 -0.15 -0.55 8.29 7.62 2k6sA28 TYR 32 HA 0.01 0.06 0.39 -0.75 4.56 4.26 2k6sA28 TYR 32 HB2 0.02 0.09 0.15 -0.04 3.06 3.28 2k6sA28 TYR 32 HB3 0.01 -0.01 0.02 -0.04 2.98 2.97 2k6sA28 TYR 32 HD2 0.02 -0.01 -0.02 -0.04 7.15 7.11 2k6sA28 TYR 32 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 2k6sA28 ILE 33 H 0.10 0.37 -0.28 -0.55 8.25 7.88 2k6sA28 ILE 33 HA 0.06 0.07 0.50 -0.75 4.18 4.06 2k6sA28 ILE 33 HB 0.03 0.08 0.09 -0.04 1.89 2.05 2k6sA28 ILE 33 HG12 0.05 -0.05 0.02 -0.04 1.49 1.46 2k6sA28 ILE 33 HG13 0.09 0.01 0.06 -0.04 1.21 1.34 2k6sA28 ILE 33 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.84 2k6sA28 ILE 33 HD13 0.04 -0.03 -0.01 -0.04 0.88 0.84 2k6sA28 ASP 34 H 0.02 0.37 -0.23 -0.55 8.40 8.01 2k6sA28 ASP 34 HA 0.01 -0.02 0.27 -0.75 4.63 4.13 2k6sA28 ASP 34 HB2 -0.00 0.18 0.29 -0.04 2.71 3.14 2k6sA28 ASP 34 HB3 0.01 -0.02 -0.13 -0.04 2.70 2.51 2k6sA28 ASN 35 H 0.04 0.26 -0.90 -0.55 8.53 7.38 2k6sA28 ASN 35 HA 0.03 -0.02 0.13 -0.75 4.76 4.14 2k6sA28 ASN 35 HB2 0.05 0.22 0.03 -0.04 2.88 3.14 2k6sA28 ASN 35 HB3 0.03 -0.06 -0.09 -0.04 2.79 2.63 2k6sA28 ASN 35 HD21 0.10 0.37 0.13 -0.04 7.03 7.59 2k6sA28 ASN 35 HD22 0.10 -0.13 0.02 -0.04 7.74 7.69 2k6sA28 LEU 36 H 0.02 0.41 -0.37 -0.55 8.37 7.89 2k6sA28 LEU 36 HA 0.01 -0.02 0.39 -0.75 4.35 3.98 2k6sA28 LEU 36 HB2 0.01 -0.02 0.06 -0.04 1.64 1.65 2k6sA28 LEU 36 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 2k6sA28 LEU 36 HG 0.02 0.19 0.10 -0.04 1.64 1.91 2k6sA28 LEU 36 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 2k6sA28 LEU 36 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 2k6sA28 LEU 37 H 0.01 0.33 -0.12 -0.55 8.37 8.04 2k6sA28 LEU 37 HA 0.01 0.16 0.91 -0.75 4.35 4.67 2k6sA28 LEU 37 HB2 0.00 -0.04 0.18 -0.04 1.64 1.74 2k6sA28 LEU 37 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.57 2k6sA28 LEU 37 HG 0.01 0.11 0.11 -0.04 1.64 1.82 2k6sA28 LEU 37 HD13 0.00 -0.02 0.06 -0.04 0.93 0.93 2k6sA28 LEU 37 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2k6sA28 VAL 38 H 0.01 0.45 -0.25 -0.55 8.24 7.89 2k6sA28 VAL 38 HA 0.00 0.06 0.54 -0.75 4.13 3.97 2k6sA28 VAL 38 HB 0.01 0.11 -0.60 -0.04 2.12 1.60 2k6sA28 VAL 38 HG13 0.01 0.03 -0.37 -0.04 0.97 0.60 2k6sA28 VAL 38 HG23 0.00 -0.03 0.05 -0.04 0.95 0.93 2k6sA28 ARG 39 H 0.00 0.10 0.07 -0.55 8.46 8.08 2k6sA28 ARG 39 HA 0.01 0.07 0.55 -0.75 4.34 4.21 2k6sA28 ARG 39 HB2 0.00 -0.01 0.09 -0.04 1.90 1.94 2k6sA28 ARG 39 HB3 0.00 -0.03 0.16 -0.04 1.80 1.89 2k6sA28 ARG 39 HG2 0.00 -0.04 -0.04 -0.04 1.67 1.55 2k6sA28 ARG 39 HG3 0.01 -0.01 -0.33 -0.04 1.67 1.29 2k6sA28 ARG 39 HD2 0.01 0.10 -0.08 -0.04 3.22 3.20 2k6sA28 ARG 39 HD3 0.00 -0.01 0.09 -0.04 3.22 3.26 2k6sA28 VAL 40 H 0.01 0.17 0.27 -0.55 8.24 8.14 2k6sA28 VAL 40 HA 0.01 0.12 0.83 -0.75 4.13 4.34 2k6sA28 VAL 40 HB 0.01 -0.06 0.04 -0.04 2.12 2.06 2k6sA28 VAL 40 HG13 0.01 0.04 -0.05 -0.04 0.97 0.93 2k6sA28 VAL 40 HG23 0.01 0.02 0.07 -0.04 0.95 1.01 2k6sA28 MET 41 H 0.01 0.11 0.06 -0.55 8.47 8.11 2k6sA28 MET 41 HA 0.01 0.24 0.69 -0.75 4.52 4.70 2k6sA28 MET 41 HB2 0.01 0.00 0.04 -0.04 2.15 2.16 2k6sA28 MET 41 HB3 0.01 0.06 -0.16 -0.04 2.03 1.90 2k6sA28 MET 41 HG2 0.01 0.03 -0.00 -0.04 2.63 2.63 2k6sA28 MET 41 HG3 0.01 -0.00 0.05 -0.04 2.56 2.58 2k6sA28 MET 41 HE3 0.01 0.01 -0.05 -0.04 2.10 2.03