============================================================================= 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 0.840 131.841 -5.010 -18.313 -99.200 -91.000 HIS 15 0.900 138.646 -4.756 -5.438 -99.200 -91.000 HIS 25 0.900 133.823 -1.363 12.102 -99.200 -91.000 TYR 32 0.840 130.248 1.930 19.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6sA14 GLY 1 HA2 0.01 0.01 0.15 -0.51 4.01 3.67 2k6sA14 GLY 1 HA3 0.00 -0.06 0.17 -0.51 4.01 3.62 2k6sA14 SER 2 H 0.00 0.10 0.07 -0.55 8.46 8.09 2k6sA14 SER 2 HA -0.00 0.16 0.72 -0.75 4.49 4.60 2k6sA14 SER 2 HB2 -0.00 0.01 0.08 -0.04 3.95 3.99 2k6sA14 SER 2 HB3 -0.00 0.02 -0.04 -0.04 3.93 3.87 2k6sA14 LEU 3 H 0.00 0.07 0.00 -0.55 8.37 7.90 2k6sA14 LEU 3 HA 0.00 0.06 0.47 -0.75 4.35 4.13 2k6sA14 LEU 3 HB2 0.01 0.05 0.22 -0.04 1.64 1.87 2k6sA14 LEU 3 HB3 0.01 0.03 0.11 -0.04 1.64 1.74 2k6sA14 LEU 3 HG 0.00 -0.04 0.12 -0.04 1.64 1.69 2k6sA14 LEU 3 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 2k6sA14 LEU 3 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 2k6sA14 THR 4 H 0.01 0.46 0.37 -0.55 8.28 8.56 2k6sA14 THR 4 HA 0.04 0.18 0.55 -0.75 4.39 4.41 2k6sA14 THR 4 HB 0.06 -0.16 0.15 -0.04 4.32 4.33 2k6sA14 THR 4 HG23 0.02 0.03 -0.53 -0.04 1.22 0.70 2k6sA14 TYR 5 H 0.14 0.19 0.15 -0.55 8.29 8.22 2k6sA14 TYR 5 HA -0.01 0.17 0.66 -0.75 4.56 4.62 2k6sA14 TYR 5 HB2 -0.01 0.09 0.11 -0.04 3.06 3.21 2k6sA14 TYR 5 HB3 -0.01 -0.04 0.22 -0.04 2.98 3.12 2k6sA14 TYR 5 HD2 -0.01 -0.00 0.02 -0.04 7.15 7.11 2k6sA14 TYR 5 HE2 -0.01 0.03 -0.03 -0.04 6.85 6.80 2k6sA14 GLU 6 H 0.07 0.15 0.13 -0.55 8.60 8.41 2k6sA14 GLU 6 HA -0.33 0.06 0.35 -0.75 4.29 3.62 2k6sA14 GLU 6 HB2 0.01 0.01 0.16 -0.04 2.09 2.22 2k6sA14 GLU 6 HB3 -0.03 0.07 0.02 -0.04 1.99 2.01 2k6sA14 GLU 6 HG2 -0.08 -0.00 0.09 -0.04 2.34 2.31 2k6sA14 GLU 6 HG3 -0.03 0.01 0.07 -0.04 2.34 2.35 2k6sA14 GLU 7 H -0.07 -0.04 -0.90 -0.55 8.60 7.05 2k6sA14 GLU 7 HA -0.07 0.11 0.65 -0.75 4.29 4.23 2k6sA14 GLU 7 HB2 -0.03 -0.00 0.13 -0.04 2.09 2.15 2k6sA14 GLU 7 HB3 -0.03 0.02 0.17 -0.04 1.99 2.11 2k6sA14 GLU 7 HG2 -0.03 -0.05 -0.00 -0.04 2.34 2.22 2k6sA14 GLU 7 HG3 -0.02 -0.05 -0.05 -0.04 2.34 2.18 2k6sA14 VAL 8 H -0.07 0.31 0.11 -0.55 8.24 8.04 2k6sA14 VAL 8 HA -0.06 0.02 0.44 -0.75 4.13 3.78 2k6sA14 VAL 8 HB -0.00 0.21 0.30 -0.04 2.12 2.58 2k6sA14 VAL 8 HG13 0.01 0.02 -0.00 -0.04 0.97 0.96 2k6sA14 VAL 8 HG23 -0.03 -0.02 0.09 -0.04 0.95 0.95 2k6sA14 LEU 9 H -0.28 0.56 -0.37 -0.55 8.37 7.73 2k6sA14 LEU 9 HA -0.16 0.01 0.36 -0.75 4.35 3.80 2k6sA14 LEU 9 HB2 -0.39 0.14 -0.02 -0.04 1.64 1.34 2k6sA14 LEU 9 HB3 -0.18 0.03 -0.07 -0.04 1.64 1.37 2k6sA14 LEU 9 HG -0.67 -0.03 -0.03 -0.04 1.64 0.87 2k6sA14 LEU 9 HD13 -0.41 -0.01 -0.03 -0.04 0.93 0.44 2k6sA14 LEU 9 HD23 -0.06 -0.00 0.00 -0.04 0.89 0.79 2k6sA14 GLN 10 H -0.11 0.42 -0.22 -0.55 8.47 8.02 2k6sA14 GLN 10 HA -0.04 0.01 0.41 -0.75 4.36 3.98 2k6sA14 GLN 10 HB2 -0.05 0.23 0.17 -0.04 2.15 2.47 2k6sA14 GLN 10 HB3 -0.02 -0.02 0.02 -0.04 2.02 1.96 2k6sA14 GLN 10 HG2 -0.04 -0.04 0.05 -0.04 2.40 2.33 2k6sA14 GLN 10 HG3 -0.04 0.05 0.08 -0.04 2.39 2.44 2k6sA14 GLN 10 HE21 -0.02 0.02 0.02 -0.04 6.97 6.95 2k6sA14 GLN 10 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 2k6sA14 GLU 11 H -0.08 0.51 -0.49 -0.55 8.60 8.00 2k6sA14 GLU 11 HA -0.02 0.04 0.52 -0.75 4.29 4.09 2k6sA14 GLU 11 HB2 -0.14 0.23 0.19 -0.04 2.09 2.32 2k6sA14 GLU 11 HB3 -0.27 -0.05 0.10 -0.04 1.99 1.72 2k6sA14 GLU 11 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 2k6sA14 GLU 11 HG3 -0.05 0.06 0.10 -0.04 2.34 2.40 2k6sA14 LEU 12 H -0.08 0.46 -0.09 -0.55 8.37 8.10 2k6sA14 LEU 12 HA -0.09 0.07 0.54 -0.75 4.35 4.12 2k6sA14 LEU 12 HB2 -0.05 0.12 0.22 -0.04 1.64 1.90 2k6sA14 LEU 12 HB3 -0.02 0.01 0.04 -0.04 1.64 1.63 2k6sA14 LEU 12 HG -0.00 0.01 0.03 -0.04 1.64 1.63 2k6sA14 LEU 12 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 2k6sA14 LEU 12 HD23 -0.06 -0.00 -0.00 -0.04 0.89 0.79 2k6sA14 VAL 13 H -0.02 0.37 -0.02 -0.55 8.24 8.02 2k6sA14 VAL 13 HA 0.01 0.06 0.45 -0.75 4.13 3.89 2k6sA14 VAL 13 HB -0.01 0.02 0.10 -0.04 2.12 2.19 2k6sA14 VAL 13 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.92 2k6sA14 VAL 13 HG23 0.00 -0.00 0.06 -0.04 0.95 0.97 2k6sA14 LYS 14 H 0.03 0.18 -0.64 -0.55 8.42 7.44 2k6sA14 LYS 14 HA 0.04 0.09 0.64 -0.75 4.32 4.34 2k6sA14 LYS 14 HB2 0.05 0.31 0.19 -0.04 1.87 2.39 2k6sA14 LYS 14 HB3 0.18 0.03 0.15 -0.04 1.79 2.11 2k6sA14 LYS 14 HG2 0.05 -0.04 -0.04 -0.04 1.46 1.39 2k6sA14 LYS 14 HG3 0.03 -0.02 0.05 -0.04 1.46 1.49 2k6sA14 LYS 14 HD2 0.04 0.03 -0.02 -0.04 1.69 1.70 2k6sA14 LYS 14 HD3 0.08 -0.01 -0.01 -0.04 1.68 1.70 2k6sA14 LYS 14 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 2k6sA14 LYS 14 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 2k6sA14 HIS 15 H 0.22 0.59 0.04 -0.55 8.41 8.71 2k6sA14 HIS 15 HA 0.00 0.03 0.44 -0.75 4.63 4.35 2k6sA14 HIS 15 HB2 0.00 0.10 0.23 -0.04 3.26 3.56 2k6sA14 HIS 15 HB3 0.00 -0.03 0.05 -0.04 3.20 3.18 2k6sA14 HIS 15 HD2 -0.00 -0.09 0.10 -0.04 6.97 6.94 2k6sA14 HIS 15 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 2k6sA14 LYS 16 H 0.09 0.45 -0.25 -0.55 8.42 8.16 2k6sA14 LYS 16 HA 0.05 0.06 0.47 -0.75 4.32 4.15 2k6sA14 LYS 16 HB2 0.03 0.13 0.17 -0.04 1.87 2.16 2k6sA14 LYS 16 HB3 0.03 -0.02 -0.04 -0.04 1.79 1.72 2k6sA14 LYS 16 HG2 0.03 -0.03 0.03 -0.04 1.46 1.44 2k6sA14 LYS 16 HG3 0.04 -0.03 0.04 -0.04 1.46 1.47 2k6sA14 LYS 16 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 2k6sA14 LYS 16 HD3 0.02 0.04 -0.12 -0.04 1.68 1.57 2k6sA14 LYS 16 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2k6sA14 LYS 16 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2k6sA14 GLU 17 H 0.04 0.35 -0.25 -0.55 8.60 8.20 2k6sA14 GLU 17 HA 0.02 0.02 0.47 -0.75 4.29 4.05 2k6sA14 GLU 17 HB2 0.02 0.03 0.17 -0.04 2.09 2.27 2k6sA14 GLU 17 HB3 0.02 0.14 0.24 -0.04 1.99 2.34 2k6sA14 GLU 17 HG2 0.02 -0.09 -0.09 -0.04 2.34 2.14 2k6sA14 GLU 17 HG3 0.02 -0.02 0.06 -0.04 2.34 2.35 2k6sA14 LEU 18 H 0.03 0.59 -0.20 -0.55 8.37 8.24 2k6sA14 LEU 18 HA 0.00 -0.01 0.42 -0.75 4.35 4.01 2k6sA14 LEU 18 HB2 -0.02 0.14 0.20 -0.04 1.64 1.91 2k6sA14 LEU 18 HB3 -0.04 -0.03 -0.03 -0.04 1.64 1.50 2k6sA14 LEU 18 HG -0.00 -0.00 0.05 -0.04 1.64 1.64 2k6sA14 LEU 18 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 2k6sA14 LEU 18 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.83 2k6sA14 LEU 19 H 0.01 0.45 -0.27 -0.55 8.37 8.01 2k6sA14 LEU 19 HA -0.00 0.01 0.41 -0.75 4.35 4.01 2k6sA14 LEU 19 HB2 0.02 0.21 0.23 -0.04 1.64 2.05 2k6sA14 LEU 19 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 2k6sA14 LEU 19 HG -0.01 -0.03 0.06 -0.04 1.64 1.63 2k6sA14 LEU 19 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2k6sA14 LEU 19 HD23 0.00 -0.02 0.04 -0.04 0.89 0.88 2k6sA14 ARG 20 H 0.02 0.32 -0.39 -0.55 8.46 7.85 2k6sA14 ARG 20 HA 0.02 0.02 0.45 -0.75 4.34 4.08 2k6sA14 ARG 20 HB2 0.02 0.12 0.26 -0.04 1.90 2.26 2k6sA14 ARG 20 HB3 0.02 -0.04 0.07 -0.04 1.80 1.81 2k6sA14 ARG 20 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 2k6sA14 ARG 20 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 2k6sA14 ARG 20 HD2 0.02 0.13 -0.03 -0.04 3.22 3.30 2k6sA14 ARG 20 HD3 0.01 -0.03 0.01 -0.04 3.22 3.18 2k6sA14 ARG 21 H 0.02 0.55 0.05 -0.55 8.46 8.54 2k6sA14 ARG 21 HA 0.05 -0.05 0.37 -0.75 4.34 3.95 2k6sA14 ARG 21 HB2 0.04 0.06 0.15 -0.04 1.90 2.11 2k6sA14 ARG 21 HB3 0.04 0.11 0.09 -0.04 1.80 2.00 2k6sA14 ARG 21 HG2 0.14 -0.09 -0.02 -0.04 1.67 1.66 2k6sA14 ARG 21 HG3 0.07 -0.01 0.03 -0.04 1.67 1.73 2k6sA14 ARG 21 HD2 0.04 0.04 -0.00 -0.04 3.22 3.26 2k6sA14 ARG 21 HD3 0.11 -0.01 -0.06 -0.04 3.22 3.22 2k6sA14 LYS 22 H 0.02 0.44 -0.36 -0.55 8.42 7.97 2k6sA14 LYS 22 HA 0.01 -0.02 0.34 -0.75 4.32 3.89 2k6sA14 LYS 22 HB2 0.00 0.15 0.15 -0.04 1.87 2.14 2k6sA14 LYS 22 HB3 0.01 0.02 0.02 -0.04 1.79 1.79 2k6sA14 LYS 22 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.41 2k6sA14 LYS 22 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 2k6sA14 LYS 22 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.59 2k6sA14 LYS 22 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 2k6sA14 LYS 22 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 2k6sA14 LYS 22 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2k6sA14 ASP 23 H 0.03 0.45 -0.19 -0.55 8.40 8.15 2k6sA14 ASP 23 HA 0.03 0.04 0.54 -0.75 4.63 4.48 2k6sA14 ASP 23 HB2 0.02 0.20 0.26 -0.04 2.71 3.15 2k6sA14 ASP 23 HB3 0.02 -0.05 0.01 -0.04 2.70 2.64 2k6sA14 THR 24 H 0.03 0.52 0.10 -0.55 8.28 8.38 2k6sA14 THR 24 HA 0.02 -0.01 0.39 -0.75 4.39 4.04 2k6sA14 THR 24 HB 0.04 0.03 0.12 -0.04 4.32 4.46 2k6sA14 THR 24 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 2k6sA14 HIS 25 H 0.13 0.99 -0.19 -0.55 8.41 8.80 2k6sA14 HIS 25 HA 0.02 -0.03 0.47 -0.75 4.63 4.34 2k6sA14 HIS 25 HB2 0.01 0.10 0.04 -0.04 3.26 3.37 2k6sA14 HIS 25 HB3 0.00 0.09 0.01 -0.04 3.20 3.25 2k6sA14 HIS 25 HD2 -0.00 -0.01 -0.02 -0.04 6.97 6.90 2k6sA14 HIS 25 HE1 -0.03 -0.00 0.00 -0.04 7.75 7.67 2k6sA14 ILE 26 H 0.11 0.48 -0.09 -0.55 8.25 8.20 2k6sA14 ILE 26 HA 0.10 0.02 0.49 -0.75 4.18 4.03 2k6sA14 ILE 26 HB 0.04 -0.06 0.12 -0.04 1.89 1.94 2k6sA14 ILE 26 HG12 0.04 0.12 0.41 -0.04 1.49 2.02 2k6sA14 ILE 26 HG13 0.04 0.06 0.05 -0.04 1.21 1.32 2k6sA14 ILE 26 HG23 0.03 0.07 0.10 -0.04 0.93 1.09 2k6sA14 ILE 26 HD13 0.02 -0.04 0.01 -0.04 0.88 0.84 2k6sA14 ARG 27 H 0.05 0.38 -0.37 -0.55 8.46 7.97 2k6sA14 ARG 27 HA 0.03 0.07 0.51 -0.75 4.34 4.19 2k6sA14 ARG 27 HB2 0.02 0.04 0.04 -0.04 1.90 1.97 2k6sA14 ARG 27 HB3 0.02 0.09 0.13 -0.04 1.80 1.99 2k6sA14 ARG 27 HG2 0.01 -0.02 0.07 -0.04 1.67 1.69 2k6sA14 ARG 27 HG3 0.01 -0.02 -0.00 -0.04 1.67 1.61 2k6sA14 ARG 27 HD2 0.00 0.04 -0.13 -0.04 3.22 3.09 2k6sA14 ARG 27 HD3 -0.00 -0.04 -0.12 -0.04 3.22 3.02 2k6sA14 GLU 28 H 0.02 0.59 0.05 -0.55 8.60 8.72 2k6sA14 GLU 28 HA 0.01 0.05 0.51 -0.75 4.29 4.10 2k6sA14 GLU 28 HB2 0.07 -0.03 0.04 -0.04 2.09 2.12 2k6sA14 GLU 28 HB3 -0.01 0.01 0.14 -0.04 1.99 2.08 2k6sA14 GLU 28 HG2 -0.16 -0.02 0.06 -0.04 2.34 2.18 2k6sA14 GLU 28 HG3 -0.04 0.17 0.35 -0.04 2.34 2.77 2k6sA14 LEU 29 H 0.09 0.58 -0.03 -0.55 8.37 8.46 2k6sA14 LEU 29 HA 0.33 -0.00 0.38 -0.75 4.35 4.30 2k6sA14 LEU 29 HB2 0.15 0.21 0.18 -0.04 1.64 2.14 2k6sA14 LEU 29 HB3 0.10 0.06 -0.02 -0.04 1.64 1.74 2k6sA14 LEU 29 HG -0.01 -0.06 0.11 -0.04 1.64 1.64 2k6sA14 LEU 29 HD13 0.08 0.01 0.02 -0.04 0.93 1.00 2k6sA14 LEU 29 HD23 0.04 -0.00 0.00 -0.04 0.89 0.89 2k6sA14 GLU 30 H 0.08 0.20 -1.02 -0.55 8.60 7.31 2k6sA14 GLU 30 HA 0.06 0.04 0.48 -0.75 4.29 4.11 2k6sA14 GLU 30 HB2 0.04 0.20 0.26 -0.04 2.09 2.55 2k6sA14 GLU 30 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 2k6sA14 GLU 30 HG2 0.04 0.03 0.07 -0.04 2.34 2.44 2k6sA14 GLU 30 HG3 0.02 -0.04 0.05 -0.04 2.34 2.34 2k6sA14 ASP 31 H 0.02 0.47 -0.03 -0.55 8.40 8.31 2k6sA14 ASP 31 HA -0.03 0.05 0.40 -0.75 4.63 4.30 2k6sA14 ASP 31 HB2 -0.08 0.15 0.23 -0.04 2.71 2.97 2k6sA14 ASP 31 HB3 -0.20 -0.01 -0.01 -0.04 2.70 2.44 2k6sA14 TYR 32 H 0.13 0.24 -0.45 -0.55 8.29 7.66 2k6sA14 TYR 32 HA -0.00 0.05 0.44 -0.75 4.56 4.29 2k6sA14 TYR 32 HB2 0.01 0.17 0.14 -0.04 3.06 3.34 2k6sA14 TYR 32 HB3 0.00 -0.01 -0.00 -0.04 2.98 2.93 2k6sA14 TYR 32 HD2 -0.01 0.03 -0.05 -0.04 7.15 7.08 2k6sA14 TYR 32 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.70 2k6sA14 ILE 33 H 0.12 0.39 -0.21 -0.55 8.25 8.00 2k6sA14 ILE 33 HA 0.06 0.04 0.51 -0.75 4.18 4.04 2k6sA14 ILE 33 HB 0.04 0.13 0.09 -0.04 1.89 2.11 2k6sA14 ILE 33 HG12 0.04 -0.07 0.03 -0.04 1.49 1.46 2k6sA14 ILE 33 HG13 0.09 0.05 0.10 -0.04 1.21 1.41 2k6sA14 ILE 33 HG23 0.03 -0.02 0.06 -0.04 0.93 0.95 2k6sA14 ILE 33 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.87 2k6sA14 ASP 34 H 0.03 0.22 -0.56 -0.55 8.40 7.53 2k6sA14 ASP 34 HA 0.01 0.05 0.32 -0.75 4.63 4.26 2k6sA14 ASP 34 HB2 -0.01 0.10 0.18 -0.04 2.71 2.94 2k6sA14 ASP 34 HB3 -0.01 -0.05 -0.12 -0.04 2.70 2.47 2k6sA14 ASN 35 H 0.01 0.33 -0.38 -0.55 8.53 7.94 2k6sA14 ASN 35 HA -0.00 0.02 0.14 -0.75 4.76 4.15 2k6sA14 ASN 35 HB2 0.03 0.11 0.05 -0.04 2.88 3.02 2k6sA14 ASN 35 HB3 0.01 -0.06 -0.03 -0.04 2.79 2.66 2k6sA14 ASN 35 HD21 0.06 0.28 0.17 -0.04 7.03 7.51 2k6sA14 ASN 35 HD22 -0.03 -0.10 0.07 -0.04 7.74 7.64 2k6sA14 LEU 36 H 0.02 0.22 -0.56 -0.55 8.37 7.50 2k6sA14 LEU 36 HA 0.01 0.00 0.41 -0.75 4.35 4.02 2k6sA14 LEU 36 HB2 0.01 0.07 0.07 -0.04 1.64 1.76 2k6sA14 LEU 36 HB3 0.01 -0.06 0.06 -0.04 1.64 1.61 2k6sA14 LEU 36 HG 0.03 0.11 0.07 -0.04 1.64 1.81 2k6sA14 LEU 36 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 2k6sA14 LEU 36 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 2k6sA14 LEU 37 H 0.01 0.24 -0.19 -0.55 8.37 7.88 2k6sA14 LEU 37 HA 0.00 0.15 0.90 -0.75 4.35 4.64 2k6sA14 LEU 37 HB2 0.00 -0.05 0.18 -0.04 1.64 1.73 2k6sA14 LEU 37 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 2k6sA14 LEU 37 HG 0.01 0.09 0.12 -0.04 1.64 1.81 2k6sA14 LEU 37 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 2k6sA14 LEU 37 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2k6sA14 VAL 38 H 0.00 0.38 -0.23 -0.55 8.24 7.84 2k6sA14 VAL 38 HA -0.00 0.01 0.45 -0.75 4.13 3.83 2k6sA14 VAL 38 HB -0.01 0.13 -0.41 -0.04 2.12 1.80 2k6sA14 VAL 38 HG13 -0.01 -0.01 -0.49 -0.04 0.97 0.42 2k6sA14 VAL 38 HG23 -0.01 -0.02 0.07 -0.04 0.95 0.95 2k6sA14 ARG 39 H -0.01 0.10 0.08 -0.55 8.46 8.07 2k6sA14 ARG 39 HA -0.01 0.05 0.54 -0.75 4.34 4.17 2k6sA14 ARG 39 HB2 -0.01 -0.01 0.09 -0.04 1.90 1.93 2k6sA14 ARG 39 HB3 -0.01 -0.03 0.15 -0.04 1.80 1.87 2k6sA14 ARG 39 HG2 -0.01 -0.05 -0.06 -0.04 1.67 1.51 2k6sA14 ARG 39 HG3 -0.01 0.13 -0.38 -0.04 1.67 1.37 2k6sA14 ARG 39 HD2 -0.01 0.06 -0.01 -0.04 3.22 3.22 2k6sA14 ARG 39 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.21 2k6sA14 VAL 40 H -0.00 0.15 0.26 -0.55 8.24 8.09 2k6sA14 VAL 40 HA -0.01 0.11 0.70 -0.75 4.13 4.18 2k6sA14 VAL 40 HB -0.00 -0.10 0.05 -0.04 2.12 2.02 2k6sA14 VAL 40 HG13 0.00 0.03 0.02 -0.04 0.97 0.98 2k6sA14 VAL 40 HG23 -0.00 0.01 0.07 -0.04 0.95 0.98 2k6sA14 MET 41 H -0.01 0.13 0.07 -0.55 8.47 8.11 2k6sA14 MET 41 HA -0.01 0.25 0.71 -0.75 4.52 4.72 2k6sA14 MET 41 HB2 -0.01 0.00 0.05 -0.04 2.15 2.15 2k6sA14 MET 41 HB3 -0.01 0.06 -0.14 -0.04 2.03 1.90 2k6sA14 MET 41 HG2 -0.02 0.04 0.02 -0.04 2.63 2.64 2k6sA14 MET 41 HG3 -0.01 -0.01 0.07 -0.04 2.56 2.57 2k6sA14 MET 41 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.02