============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 30 0.900 7.237 8.057 -7.749 -99.200 -91.000 TRP 31 1.040 3.194 0.276 -12.750 -99.200 -91.000 TRP6 31 1.020 1.874 1.552 -14.232 -99.200 -91.000 PHE 38 1.000 -3.345 -2.525 -8.629 -99.200 -91.000 TYR 40 0.840 -2.274 -6.478 1.624 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxhA16 MET 1 HA -0.26 0.01 0.17 -0.75 4.52 3.69 2jxhA16 MET 1 HB2 -0.54 -0.05 0.09 -0.04 2.15 1.60 2jxhA16 MET 1 HB3 -0.30 0.02 0.10 -0.04 2.03 1.81 2jxhA16 MET 1 HG2 -1.72 0.00 0.01 -0.04 2.63 0.89 2jxhA16 MET 1 HG3 -0.56 0.02 0.02 -0.04 2.56 2.00 2jxhA16 MET 1 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 2jxhA16 ALA 2 H -0.22 0.12 0.01 -0.55 8.40 7.77 2jxhA16 ALA 2 HA -0.09 0.21 0.67 -0.75 4.34 4.37 2jxhA16 ALA 2 HB3 -0.08 -0.00 0.10 -0.04 1.41 1.39 2jxhA16 THR 3 H -0.15 0.32 -0.59 -0.55 8.28 7.31 2jxhA16 THR 3 HA -0.05 0.01 0.42 -0.75 4.39 4.01 2jxhA16 THR 3 HB -0.04 -0.00 -0.02 -0.04 4.32 4.21 2jxhA16 THR 3 HG23 -0.07 0.02 -0.05 -0.04 1.22 1.08 2jxhA16 THR 4 H -0.02 0.15 0.22 -0.55 8.28 8.08 2jxhA16 THR 4 HA -0.02 0.18 0.88 -0.75 4.39 4.68 2jxhA16 THR 4 HB -0.01 -0.03 0.01 -0.04 4.32 4.25 2jxhA16 THR 4 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 2jxhA16 THR 5 H 0.00 0.16 0.09 -0.55 8.28 7.98 2jxhA16 THR 5 HA 0.01 0.11 0.65 -0.75 4.39 4.40 2jxhA16 THR 5 HB 0.01 -0.01 0.19 -0.04 4.32 4.47 2jxhA16 THR 5 HG23 0.03 0.00 -0.08 -0.04 1.22 1.13 2jxhA16 LEU 6 H 0.01 0.30 0.22 -0.55 8.37 8.35 2jxhA16 LEU 6 HA 0.01 0.16 0.78 -0.75 4.35 4.54 2jxhA16 LEU 6 HB2 0.00 0.08 -0.07 -0.04 1.64 1.61 2jxhA16 LEU 6 HB3 0.00 0.01 0.02 -0.04 1.64 1.64 2jxhA16 LEU 6 HG 0.00 -0.06 -0.53 -0.04 1.64 1.02 2jxhA16 LEU 6 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 2jxhA16 LEU 6 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.77 2jxhA16 GLY 7 H 0.00 0.12 0.11 -0.55 8.43 8.12 2jxhA16 GLY 7 HA2 0.01 0.03 0.48 -0.51 4.01 4.02 2jxhA16 GLY 7 HA3 0.00 0.02 0.34 -0.51 4.01 3.87 2jxhA16 VAL 8 H 0.00 0.20 0.28 -0.55 8.24 8.17 2jxhA16 VAL 8 HA 0.00 0.17 0.84 -0.75 4.13 4.40 2jxhA16 VAL 8 HB 0.00 -0.02 -0.01 -0.04 2.12 2.05 2jxhA16 VAL 8 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.87 2jxhA16 VAL 8 HG23 0.01 0.07 -0.24 -0.04 0.95 0.75 2jxhA16 LYS 9 H -0.00 0.18 0.10 -0.55 8.42 8.15 2jxhA16 LYS 9 HA -0.01 0.12 0.76 -0.75 4.32 4.44 2jxhA16 LYS 9 HB2 -0.01 0.01 0.19 -0.04 1.87 2.02 2jxhA16 LYS 9 HB3 -0.01 0.00 0.01 -0.04 1.79 1.75 2jxhA16 LYS 9 HG2 -0.00 0.03 -0.04 -0.04 1.46 1.41 2jxhA16 LYS 9 HG3 -0.00 -0.01 -0.06 -0.04 1.46 1.35 2jxhA16 LYS 9 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2jxhA16 LYS 9 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2jxhA16 LYS 9 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2jxhA16 LYS 9 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2jxhA16 LEU 10 H -0.01 0.31 0.19 -0.55 8.37 8.32 2jxhA16 LEU 10 HA -0.02 0.14 0.78 -0.75 4.35 4.49 2jxhA16 LEU 10 HB2 -0.02 0.02 -0.16 -0.04 1.64 1.45 2jxhA16 LEU 10 HB3 -0.02 0.02 -0.13 -0.04 1.64 1.46 2jxhA16 LEU 10 HG -0.03 0.09 -0.04 -0.04 1.64 1.62 2jxhA16 LEU 10 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 2jxhA16 LEU 10 HD23 -0.03 -0.04 -0.02 -0.04 0.89 0.75 2jxhA16 ASP 11 H -0.02 0.15 0.10 -0.55 8.40 8.08 2jxhA16 ASP 11 HA -0.01 0.17 0.66 -0.75 4.63 4.69 2jxhA16 ASP 11 HB2 -0.02 -0.28 0.03 -0.04 2.71 2.40 2jxhA16 ASP 11 HB3 -0.02 0.07 0.11 -0.04 2.70 2.82 2jxhA16 ASP 12 H -0.01 0.20 0.20 -0.55 8.40 8.24 2jxhA16 ASP 12 HA -0.02 0.12 0.45 -0.75 4.63 4.43 2jxhA16 ASP 12 HB2 -0.01 0.01 0.22 -0.04 2.71 2.89 2jxhA16 ASP 12 HB3 -0.01 0.03 0.03 -0.04 2.70 2.70 2jxhA16 PRO 13 HA -0.01 0.12 0.39 -0.51 4.44 4.43 2jxhA16 PRO 13 HB2 -0.01 0.08 -0.05 -0.04 2.28 2.26 2jxhA16 PRO 13 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 2jxhA16 PRO 13 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.01 2jxhA16 PRO 13 HG3 -0.01 0.12 0.07 -0.04 2.03 2.17 2jxhA16 PRO 13 HD2 -0.01 -0.06 0.16 -0.04 3.68 3.73 2jxhA16 PRO 13 HD3 -0.01 0.20 0.17 -0.04 3.65 3.96 2jxhA16 THR 14 H -0.02 0.09 -0.41 -0.55 8.28 7.39 2jxhA16 THR 14 HA -0.02 0.12 0.50 -0.75 4.39 4.23 2jxhA16 THR 14 HB -0.03 -0.05 0.08 -0.04 4.32 4.28 2jxhA16 THR 14 HG23 -0.03 0.08 -0.08 -0.04 1.22 1.14 2jxhA16 ARG 15 H -0.02 0.40 -0.38 -0.55 8.46 7.90 2jxhA16 ARG 15 HA -0.04 0.03 0.44 -0.75 4.34 4.01 2jxhA16 ARG 15 HB2 -0.03 0.13 0.12 -0.04 1.90 2.08 2jxhA16 ARG 15 HB3 -0.03 0.17 0.17 -0.04 1.80 2.06 2jxhA16 ARG 15 HG2 -0.05 -0.05 -0.10 -0.04 1.67 1.42 2jxhA16 ARG 15 HG3 -0.06 -0.02 0.02 -0.04 1.67 1.57 2jxhA16 ARG 15 HD2 -0.04 0.02 -0.04 -0.04 3.22 3.12 2jxhA16 ARG 15 HD3 -0.04 0.00 -0.03 -0.04 3.22 3.12 2jxhA16 GLU 16 H -0.02 0.37 -0.24 -0.55 8.60 8.17 2jxhA16 GLU 16 HA -0.02 0.03 0.48 -0.75 4.29 4.03 2jxhA16 GLU 16 HB2 -0.01 0.27 0.18 -0.04 2.09 2.48 2jxhA16 GLU 16 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.97 2jxhA16 GLU 16 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 2jxhA16 GLU 16 HG3 -0.01 0.13 0.09 -0.04 2.34 2.51 2jxhA16 ARG 17 H -0.02 0.32 -0.28 -0.55 8.46 7.92 2jxhA16 ARG 17 HA -0.01 0.03 0.46 -0.75 4.34 4.07 2jxhA16 ARG 17 HB2 -0.02 -0.00 0.14 -0.04 1.90 1.98 2jxhA16 ARG 17 HB3 -0.03 0.23 0.21 -0.04 1.80 2.17 2jxhA16 ARG 17 HG2 -0.03 -0.01 -0.00 -0.04 1.67 1.60 2jxhA16 ARG 17 HG3 -0.02 -0.00 -0.16 -0.04 1.67 1.44 2jxhA16 ARG 17 HD2 -0.01 -0.06 0.10 -0.04 3.22 3.21 2jxhA16 ARG 17 HD3 -0.01 0.00 0.03 -0.04 3.22 3.19 2jxhA16 LEU 18 H -0.03 0.52 -0.25 -0.55 8.37 8.07 2jxhA16 LEU 18 HA -0.02 0.04 0.44 -0.75 4.35 4.05 2jxhA16 LEU 18 HB2 -0.03 0.16 0.25 -0.04 1.64 1.97 2jxhA16 LEU 18 HB3 -0.03 -0.05 -0.05 -0.04 1.64 1.47 2jxhA16 LEU 18 HG -0.04 -0.01 -0.00 -0.04 1.64 1.55 2jxhA16 LEU 18 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.73 2jxhA16 LEU 18 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 2jxhA16 LYS 19 H -0.02 0.45 -0.28 -0.55 8.42 8.02 2jxhA16 LYS 19 HA 0.00 -0.03 0.49 -0.75 4.32 4.03 2jxhA16 LYS 19 HB2 -0.01 -0.04 0.16 -0.04 1.87 1.94 2jxhA16 LYS 19 HB3 -0.01 0.28 0.21 -0.04 1.79 2.23 2jxhA16 LYS 19 HG2 0.00 0.02 -0.18 -0.04 1.46 1.26 2jxhA16 LYS 19 HG3 0.01 -0.06 0.10 -0.04 1.46 1.47 2jxhA16 LYS 19 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 2jxhA16 LYS 19 HD3 0.00 -0.04 0.05 -0.04 1.68 1.65 2jxhA16 LYS 19 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 2jxhA16 LYS 19 HE3 -0.00 0.01 0.07 -0.04 2.99 3.03 2jxhA16 ALA 20 H -0.01 0.39 -0.27 -0.55 8.40 7.96 2jxhA16 ALA 20 HA 0.00 0.03 0.50 -0.75 4.34 4.11 2jxhA16 ALA 20 HB3 -0.01 0.06 0.13 -0.04 1.41 1.55 2jxhA16 ALA 21 H -0.01 0.47 -0.20 -0.55 8.40 8.11 2jxhA16 ALA 21 HA -0.00 0.04 0.45 -0.75 4.34 4.07 2jxhA16 ALA 21 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 2jxhA16 ALA 22 H 0.01 0.63 -0.20 -0.55 8.40 8.30 2jxhA16 ALA 22 HA 0.05 -0.02 0.35 -0.75 4.34 3.96 2jxhA16 ALA 22 HB3 0.04 0.07 -0.05 -0.04 1.41 1.43 2jxhA16 GLN 23 H 0.01 0.56 -0.19 -0.55 8.47 8.31 2jxhA16 GLN 23 HA 0.01 0.02 0.45 -0.75 4.36 4.08 2jxhA16 GLN 23 HB2 0.01 0.15 0.22 -0.04 2.15 2.49 2jxhA16 GLN 23 HB3 0.01 -0.05 0.06 -0.04 2.02 2.00 2jxhA16 GLN 23 HG2 0.01 0.24 0.13 -0.04 2.40 2.75 2jxhA16 GLN 23 HG3 0.01 -0.08 0.01 -0.04 2.39 2.29 2jxhA16 GLN 23 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 2jxhA16 GLN 23 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 2jxhA16 SER 24 H 0.01 0.54 -0.19 -0.55 8.46 8.26 2jxhA16 SER 24 HA 0.01 0.04 0.50 -0.75 4.49 4.28 2jxhA16 SER 24 HB2 0.00 -0.05 0.10 -0.04 3.95 3.96 2jxhA16 SER 24 HB3 0.00 -0.03 0.11 -0.04 3.93 3.97 2jxhA16 ILE 25 H 0.02 0.25 -0.60 -0.55 8.25 7.37 2jxhA16 ILE 25 HA 0.02 0.16 0.84 -0.75 4.18 4.44 2jxhA16 ILE 25 HB 0.02 0.15 0.02 -0.04 1.89 2.03 2jxhA16 ILE 25 HG12 0.02 0.03 0.01 -0.04 1.49 1.50 2jxhA16 ILE 25 HG13 0.02 -0.07 -0.03 -0.04 1.21 1.09 2jxhA16 ILE 25 HG23 0.07 -0.02 -0.09 -0.04 0.93 0.85 2jxhA16 ILE 25 HD13 0.05 -0.01 0.05 -0.04 0.88 0.93 2jxhA16 ASP 26 H 0.02 0.18 -0.38 -0.55 8.40 7.67 2jxhA16 ASP 26 HA 0.01 0.02 0.34 -0.75 4.63 4.24 2jxhA16 ASP 26 HB2 0.01 0.16 -0.12 -0.04 2.71 2.71 2jxhA16 ASP 26 HB3 -0.01 -0.09 0.21 -0.04 2.70 2.76 2jxhA16 ARG 27 H 0.04 0.81 0.04 -0.55 8.46 8.79 2jxhA16 ARG 27 HA -0.02 0.15 0.80 -0.75 4.34 4.51 2jxhA16 ARG 27 HB2 0.15 -0.03 -0.11 -0.04 1.90 1.88 2jxhA16 ARG 27 HB3 0.23 -0.14 0.02 -0.04 1.80 1.86 2jxhA16 ARG 27 HG2 0.06 0.28 -0.63 -0.04 1.67 1.34 2jxhA16 ARG 27 HG3 0.23 -0.04 -0.14 -0.04 1.67 1.67 2jxhA16 ARG 27 HD2 -0.24 -0.11 -0.01 -0.04 3.22 2.82 2jxhA16 ARG 27 HD3 -0.16 0.05 0.09 -0.04 3.22 3.17 2jxhA16 THR 28 H 0.04 0.13 0.12 -0.55 8.28 8.02 2jxhA16 THR 28 HA 0.06 0.24 0.64 -0.75 4.39 4.57 2jxhA16 THR 28 HB 0.04 0.11 0.09 -0.04 4.32 4.52 2jxhA16 THR 28 HG23 0.14 -0.07 0.09 -0.04 1.22 1.34 2jxhA16 PRO 29 HA 0.03 0.12 0.29 -0.51 4.44 4.37 2jxhA16 PRO 29 HB2 -0.02 -0.04 0.11 -0.04 2.28 2.29 2jxhA16 PRO 29 HB3 -0.04 0.08 0.06 -0.04 2.02 2.08 2jxhA16 PRO 29 HG2 0.03 0.06 0.11 -0.04 2.03 2.19 2jxhA16 PRO 29 HG3 0.02 0.08 0.15 -0.04 2.03 2.23 2jxhA16 PRO 29 HD2 0.07 0.09 0.23 -0.04 3.68 4.03 2jxhA16 PRO 29 HD3 0.04 0.28 0.25 -0.04 3.65 4.19 2jxhA16 HIS 30 H 0.19 0.15 -0.17 -0.55 8.41 8.03 2jxhA16 HIS 30 HA 0.06 0.08 0.36 -0.75 4.63 4.37 2jxhA16 HIS 30 HB2 0.11 -0.03 0.08 -0.04 3.26 3.38 2jxhA16 HIS 30 HB3 0.10 0.08 -0.06 -0.04 3.20 3.28 2jxhA16 HIS 30 HD2 0.03 0.02 -0.00 -0.04 6.97 6.98 2jxhA16 HIS 30 HE1 0.03 0.02 -0.01 -0.04 7.75 7.75 2jxhA16 TRP 31 H 0.37 0.10 -0.22 -0.55 7.97 7.67 2jxhA16 TRP 31 HA 0.09 0.10 0.45 -0.75 4.62 4.50 2jxhA16 TRP 31 HB2 0.06 -0.04 0.11 -0.04 3.23 3.32 2jxhA16 TRP 31 HB3 0.05 0.05 0.11 -0.04 3.23 3.40 2jxhA16 TRP 31 HD1 0.04 0.02 -0.21 -0.04 7.22 7.03 2jxhA16 TRP 31 HE1 0.08 0.05 -0.03 -0.04 10.20 10.25 2jxhA16 TRP 31 HE3 0.05 -0.06 0.01 -0.04 7.59 7.55 2jxhA16 TRP 31 HZ2 0.07 0.03 0.01 -0.04 7.44 7.50 2jxhA16 TRP 31 HZ3 0.03 -0.00 0.01 -0.04 7.13 7.13 2jxhA16 TRP 31 HH2 0.03 0.02 0.01 -0.04 7.19 7.21 2jxhA16 LEU 32 H 0.24 0.65 -0.20 -0.55 8.37 8.51 2jxhA16 LEU 32 HA 0.10 0.04 0.35 -0.75 4.35 4.09 2jxhA16 LEU 32 HB2 0.11 0.01 -0.17 -0.04 1.64 1.55 2jxhA16 LEU 32 HB3 0.06 0.09 0.01 -0.04 1.64 1.76 2jxhA16 LEU 32 HG 0.03 0.02 -0.14 -0.04 1.64 1.50 2jxhA16 LEU 32 HD13 -0.01 -0.04 -0.26 -0.04 0.93 0.58 2jxhA16 LEU 32 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74 2jxhA16 ILE 33 H 0.03 0.63 -0.18 -0.55 8.25 8.19 2jxhA16 ILE 33 HA -0.03 -0.00 0.33 -0.75 4.18 3.73 2jxhA16 ILE 33 HB -0.01 0.10 0.14 -0.04 1.89 2.08 2jxhA16 ILE 33 HG12 -0.05 -0.07 -0.01 -0.04 1.49 1.33 2jxhA16 ILE 33 HG13 -0.05 0.41 0.05 -0.04 1.21 1.58 2jxhA16 ILE 33 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.73 2jxhA16 ILE 33 HD13 -0.16 -0.03 -0.09 -0.04 0.88 0.55 2jxhA16 LYS 34 H -0.03 0.44 -0.17 -0.55 8.42 8.10 2jxhA16 LYS 34 HA 0.00 0.01 0.38 -0.75 4.32 3.96 2jxhA16 LYS 34 HB2 -0.07 -0.05 0.04 -0.04 1.87 1.75 2jxhA16 LYS 34 HB3 -0.07 0.01 0.08 -0.04 1.79 1.78 2jxhA16 LYS 34 HG2 -0.34 0.31 0.19 -0.04 1.46 1.57 2jxhA16 LYS 34 HG3 -0.26 0.01 -0.18 -0.04 1.46 0.99 2jxhA16 LYS 34 HD2 -0.32 -0.01 -0.02 -0.04 1.69 1.31 2jxhA16 LYS 34 HD3 -0.33 -0.06 0.01 -0.04 1.68 1.26 2jxhA16 LYS 34 HE2 -1.34 -0.03 0.01 -0.04 2.99 1.59 2jxhA16 LYS 34 HE3 -2.65 -0.04 0.05 -0.04 2.99 0.31 2jxhA16 GLN 35 H -0.13 0.44 -0.34 -0.55 8.47 7.89 2jxhA16 GLN 35 HA -0.57 0.03 0.46 -0.75 4.36 3.52 2jxhA16 GLN 35 HB2 -0.08 0.03 0.24 -0.04 2.15 2.30 2jxhA16 GLN 35 HB3 -0.22 -0.04 0.01 -0.04 2.02 1.73 2jxhA16 GLN 35 HG2 -0.46 0.09 0.06 -0.04 2.40 2.05 2jxhA16 GLN 35 HG3 0.13 -0.06 -0.10 -0.04 2.39 2.31 2jxhA16 GLN 35 HE21 -0.29 -0.00 -0.01 -0.04 6.97 6.62 2jxhA16 GLN 35 HE22 0.40 -0.00 -0.01 -0.04 7.69 8.03 2jxhA16 ALA 36 H -0.10 1.15 0.11 -0.55 8.40 9.01 2jxhA16 ALA 36 HA -0.09 -0.02 0.19 -0.75 4.34 3.66 2jxhA16 ALA 36 HB3 -0.05 0.00 0.05 -0.04 1.41 1.37 2jxhA16 ILE 37 H -0.04 0.43 -0.43 -0.55 8.25 7.66 2jxhA16 ILE 37 HA 0.06 0.07 0.63 -0.75 4.18 4.19 2jxhA16 ILE 37 HB 0.02 0.00 0.09 -0.04 1.89 1.95 2jxhA16 ILE 37 HG12 0.05 -0.02 0.00 -0.04 1.49 1.48 2jxhA16 ILE 37 HG13 0.10 -0.01 -0.11 -0.04 1.21 1.14 2jxhA16 ILE 37 HG23 0.07 0.05 0.10 -0.04 0.93 1.11 2jxhA16 ILE 37 HD13 0.07 -0.01 0.04 -0.04 0.88 0.94 2jxhA16 PHE 38 H 0.06 0.53 0.14 -0.55 8.34 8.52 2jxhA16 PHE 38 HA -0.00 0.05 0.57 -0.75 4.62 4.49 2jxhA16 PHE 38 HB2 -0.03 -0.05 0.12 -0.04 3.15 3.15 2jxhA16 PHE 38 HB3 -0.04 0.03 0.16 -0.04 3.06 3.17 2jxhA16 PHE 38 HD2 -0.07 0.08 -0.10 -0.04 7.28 7.15 2jxhA16 PHE 38 HE2 -0.12 -0.02 -0.08 -0.04 7.38 7.11 2jxhA16 PHE 38 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.21 2jxhA16 ASN 39 H -0.69 1.16 0.05 -0.55 8.53 8.52 2jxhA16 ASN 39 HA -0.35 0.01 0.46 -0.75 4.76 4.12 2jxhA16 ASN 39 HB2 -0.73 -0.03 -0.06 -0.04 2.88 2.01 2jxhA16 ASN 39 HB3 -0.27 0.02 -0.39 -0.04 2.79 2.11 2jxhA16 ASN 39 HD21 -0.12 -0.03 -0.16 -0.04 7.03 6.69 2jxhA16 ASN 39 HD22 -0.05 0.03 -0.08 -0.04 7.74 7.59 2jxhA16 TYR 40 H -0.00 0.32 -0.62 -0.55 8.29 7.43 2jxhA16 TYR 40 HA -0.06 0.01 0.54 -0.75 4.56 4.29 2jxhA16 TYR 40 HB2 -0.05 0.10 0.23 -0.04 3.06 3.30 2jxhA16 TYR 40 HB3 -0.04 0.26 0.28 -0.04 2.98 3.44 2jxhA16 TYR 40 HD2 -0.02 0.02 0.05 -0.04 7.15 7.16 2jxhA16 TYR 40 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.77 2jxhA16 LEU 41 H -0.01 0.36 -0.29 -0.55 8.37 7.88 2jxhA16 LEU 41 HA -0.34 0.01 0.36 -0.75 4.35 3.63 2jxhA16 LEU 41 HB2 0.04 0.28 0.22 -0.04 1.64 2.14 2jxhA16 LEU 41 HB3 -0.04 -0.07 0.06 -0.04 1.64 1.54 2jxhA16 LEU 41 HG 0.04 0.29 0.21 -0.04 1.64 2.14 2jxhA16 LEU 41 HD13 0.05 -0.02 0.03 -0.04 0.93 0.95 2jxhA16 LEU 41 HD23 -0.11 -0.03 0.01 -0.04 0.89 0.71 2jxhA16 GLU 42 H -0.03 0.45 -0.15 -0.55 8.60 8.33 2jxhA16 GLU 42 HA -0.00 0.01 0.46 -0.75 4.29 4.01 2jxhA16 GLU 42 HB2 0.10 -0.00 0.09 -0.04 2.09 2.24 2jxhA16 GLU 42 HB3 -0.03 0.05 0.14 -0.04 1.99 2.11 2jxhA16 GLU 42 HG2 0.02 0.04 -0.17 -0.04 2.34 2.19 2jxhA16 GLU 42 HG3 0.04 -0.04 0.04 -0.04 2.34 2.35 2jxhA16 LYS 43 H -0.05 0.75 -0.18 -0.55 8.42 8.39 2jxhA16 LYS 43 HA -0.01 -0.00 0.41 -0.75 4.32 3.96 2jxhA16 LYS 43 HB2 0.00 0.09 0.12 -0.04 1.87 2.04 2jxhA16 LYS 43 HB3 0.05 0.03 0.14 -0.04 1.79 1.98 2jxhA16 LYS 43 HG2 0.05 -0.06 -0.04 -0.04 1.46 1.37 2jxhA16 LYS 43 HG3 0.02 0.00 -0.04 -0.04 1.46 1.40 2jxhA16 LYS 43 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2jxhA16 LYS 43 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 2jxhA16 LYS 43 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 2jxhA16 LYS 43 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2jxhA16 LEU 44 H -0.14 0.63 -0.12 -0.55 8.37 8.19 2jxhA16 LEU 44 HA -0.04 0.05 0.59 -0.75 4.35 4.20 2jxhA16 LEU 44 HB2 -0.12 -0.07 0.08 -0.04 1.64 1.50 2jxhA16 LEU 44 HB3 -0.28 -0.00 0.09 -0.04 1.64 1.41 2jxhA16 LEU 44 HG -0.25 0.23 0.07 -0.04 1.64 1.64 2jxhA16 LEU 44 HD13 -0.13 -0.02 -0.18 -0.04 0.93 0.55 2jxhA16 LEU 44 HD23 -0.88 -0.01 -0.13 -0.04 0.89 -0.17 2jxhA16 GLU 45 H -0.08 0.22 -0.55 -0.55 8.60 7.64 2jxhA16 GLU 45 HA -0.04 0.06 0.18 -0.75 4.29 3.74 2jxhA16 GLU 45 HB2 -0.02 0.16 -0.12 -0.04 2.09 2.06 2jxhA16 GLU 45 HB3 -0.02 -0.11 0.06 -0.04 1.99 1.88 2jxhA16 GLU 45 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 2jxhA16 GLU 45 HG3 -0.02 0.17 -0.29 -0.04 2.34 2.16