============================================================================= 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 -5.835 8.318 6.742 -99.200 -91.000 TRP 31 1.040 -3.235 1.761 11.788 -99.200 -91.000 TRP6 31 1.020 -1.400 3.242 11.915 -99.200 -91.000 PHE 38 1.000 2.856 -2.158 8.758 -99.200 -91.000 TYR 40 0.840 2.294 -6.919 -0.957 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxhA23 MET 1 HA 0.00 0.01 0.15 -0.75 4.52 3.93 2jxhA23 MET 1 HB2 -0.14 -0.02 -0.02 -0.04 2.15 1.93 2jxhA23 MET 1 HB3 -0.19 -0.12 0.10 -0.04 2.03 1.78 2jxhA23 MET 1 HG2 -0.05 0.03 0.04 -0.04 2.63 2.60 2jxhA23 MET 1 HG3 0.11 0.01 0.03 -0.04 2.56 2.67 2jxhA23 MET 1 HE3 -0.45 0.00 -0.01 -0.04 2.10 1.60 2jxhA23 ALA 2 H -0.08 0.13 0.04 -0.55 8.40 7.93 2jxhA23 ALA 2 HA -0.01 0.17 0.44 -0.75 4.34 4.19 2jxhA23 ALA 2 HB3 -0.04 -0.00 0.11 -0.04 1.41 1.45 2jxhA23 THR 3 H -0.02 0.25 -1.06 -0.55 8.28 6.91 2jxhA23 THR 3 HA -0.05 0.02 0.45 -0.75 4.39 4.06 2jxhA23 THR 3 HB -0.14 -0.04 -0.03 -0.04 4.32 4.07 2jxhA23 THR 3 HG23 0.08 0.03 -0.02 -0.04 1.22 1.27 2jxhA23 THR 4 H -0.01 0.15 0.22 -0.55 8.28 8.09 2jxhA23 THR 4 HA 0.02 0.13 0.73 -0.75 4.39 4.52 2jxhA23 THR 4 HB 0.00 -0.02 0.01 -0.04 4.32 4.28 2jxhA23 THR 4 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 2jxhA23 THR 5 H 0.03 0.13 0.12 -0.55 8.28 8.00 2jxhA23 THR 5 HA 0.03 0.03 0.41 -0.75 4.39 4.11 2jxhA23 THR 5 HB 0.03 -0.01 0.14 -0.04 4.32 4.44 2jxhA23 THR 5 HG23 0.04 -0.00 -0.09 -0.04 1.22 1.13 2jxhA23 LEU 6 H 0.01 0.21 0.24 -0.55 8.37 8.29 2jxhA23 LEU 6 HA 0.01 0.14 0.85 -0.75 4.35 4.59 2jxhA23 LEU 6 HB2 -0.00 -0.01 0.00 -0.04 1.64 1.60 2jxhA23 LEU 6 HB3 0.00 0.02 0.01 -0.04 1.64 1.63 2jxhA23 LEU 6 HG 0.00 0.17 -0.39 -0.04 1.64 1.38 2jxhA23 LEU 6 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2jxhA23 LEU 6 HD23 0.01 0.06 -0.07 -0.04 0.89 0.84 2jxhA23 GLY 7 H 0.01 0.14 0.12 -0.55 8.43 8.15 2jxhA23 GLY 7 HA2 0.01 0.04 0.54 -0.51 4.01 4.09 2jxhA23 GLY 7 HA3 0.01 0.02 0.34 -0.51 4.01 3.86 2jxhA23 VAL 8 H 0.00 0.19 0.27 -0.55 8.24 8.15 2jxhA23 VAL 8 HA -0.00 0.19 0.85 -0.75 4.13 4.41 2jxhA23 VAL 8 HB -0.01 -0.02 -0.01 -0.04 2.12 2.04 2jxhA23 VAL 8 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.91 2jxhA23 VAL 8 HG23 -0.01 0.05 -0.28 -0.04 0.95 0.67 2jxhA23 LYS 9 H -0.01 0.23 0.15 -0.55 8.42 8.24 2jxhA23 LYS 9 HA -0.00 0.18 0.98 -0.75 4.32 4.72 2jxhA23 LYS 9 HB2 -0.01 -0.00 0.08 -0.04 1.87 1.91 2jxhA23 LYS 9 HB3 -0.00 0.01 0.00 -0.04 1.79 1.75 2jxhA23 LYS 9 HG2 0.00 0.08 -0.13 -0.04 1.46 1.37 2jxhA23 LYS 9 HG3 -0.00 -0.03 -0.25 -0.04 1.46 1.15 2jxhA23 LYS 9 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 2jxhA23 LYS 9 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 2jxhA23 LYS 9 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 2jxhA23 LYS 9 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 2jxhA23 LEU 10 H -0.00 0.25 0.13 -0.55 8.37 8.20 2jxhA23 LEU 10 HA -0.02 0.16 0.84 -0.75 4.35 4.58 2jxhA23 LEU 10 HB2 -0.01 -0.01 -0.05 -0.04 1.64 1.53 2jxhA23 LEU 10 HB3 -0.01 0.06 -0.11 -0.04 1.64 1.54 2jxhA23 LEU 10 HG -0.02 0.07 -0.25 -0.04 1.64 1.40 2jxhA23 LEU 10 HD13 -0.03 0.01 -0.08 -0.04 0.93 0.79 2jxhA23 LEU 10 HD23 -0.03 0.01 0.01 -0.04 0.89 0.83 2jxhA23 ASP 11 H -0.02 0.15 0.12 -0.55 8.40 8.10 2jxhA23 ASP 11 HA -0.01 0.15 0.58 -0.75 4.63 4.61 2jxhA23 ASP 11 HB2 -0.02 -0.16 0.08 -0.04 2.71 2.57 2jxhA23 ASP 11 HB3 -0.01 0.04 0.11 -0.04 2.70 2.80 2jxhA23 ASP 12 H -0.00 0.19 0.20 -0.55 8.40 8.24 2jxhA23 ASP 12 HA 0.00 0.12 0.46 -0.75 4.63 4.46 2jxhA23 ASP 12 HB2 -0.00 0.01 0.21 -0.04 2.71 2.89 2jxhA23 ASP 12 HB3 0.00 0.03 0.03 -0.04 2.70 2.72 2jxhA23 PRO 13 HA -0.00 0.12 0.40 -0.51 4.44 4.44 2jxhA23 PRO 13 HB2 -0.01 0.08 -0.04 -0.04 2.28 2.27 2jxhA23 PRO 13 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 2jxhA23 PRO 13 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 2jxhA23 PRO 13 HG3 -0.01 0.12 0.07 -0.04 2.03 2.18 2jxhA23 PRO 13 HD2 -0.01 -0.06 0.16 -0.04 3.68 3.73 2jxhA23 PRO 13 HD3 -0.00 0.20 0.16 -0.04 3.65 3.96 2jxhA23 THR 14 H -0.01 0.09 -0.42 -0.55 8.28 7.39 2jxhA23 THR 14 HA -0.02 0.10 0.46 -0.75 4.39 4.18 2jxhA23 THR 14 HB -0.02 -0.04 0.08 -0.04 4.32 4.29 2jxhA23 THR 14 HG23 -0.02 0.10 -0.06 -0.04 1.22 1.20 2jxhA23 ARG 15 H -0.01 0.36 -0.40 -0.55 8.46 7.86 2jxhA23 ARG 15 HA -0.01 0.02 0.38 -0.75 4.34 3.98 2jxhA23 ARG 15 HB2 0.00 0.08 0.10 -0.04 1.90 2.04 2jxhA23 ARG 15 HB3 0.00 0.23 0.21 -0.04 1.80 2.21 2jxhA23 ARG 15 HG2 0.02 -0.00 -0.03 -0.04 1.67 1.62 2jxhA23 ARG 15 HG3 0.02 -0.04 -0.17 -0.04 1.67 1.44 2jxhA23 ARG 15 HD2 0.01 -0.03 0.05 -0.04 3.22 3.20 2jxhA23 ARG 15 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 2jxhA23 GLU 16 H -0.00 0.37 -0.24 -0.55 8.60 8.19 2jxhA23 GLU 16 HA 0.01 0.04 0.44 -0.75 4.29 4.02 2jxhA23 GLU 16 HB2 -0.00 0.22 0.17 -0.04 2.09 2.43 2jxhA23 GLU 16 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 2jxhA23 GLU 16 HG2 0.00 0.12 0.09 -0.04 2.34 2.51 2jxhA23 GLU 16 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 2jxhA23 ARG 17 H -0.01 0.34 -0.21 -0.55 8.46 8.03 2jxhA23 ARG 17 HA -0.01 0.03 0.44 -0.75 4.34 4.04 2jxhA23 ARG 17 HB2 -0.02 0.02 0.16 -0.04 1.90 2.01 2jxhA23 ARG 17 HB3 -0.02 0.14 0.11 -0.04 1.80 1.99 2jxhA23 ARG 17 HG2 -0.02 -0.01 0.06 -0.04 1.67 1.66 2jxhA23 ARG 17 HG3 -0.02 0.00 0.01 -0.04 1.67 1.61 2jxhA23 ARG 17 HD2 -0.03 0.04 -0.18 -0.04 3.22 3.01 2jxhA23 ARG 17 HD3 -0.02 -0.13 -0.01 -0.04 3.22 3.02 2jxhA23 LEU 18 H -0.01 0.57 -0.26 -0.55 8.37 8.12 2jxhA23 LEU 18 HA -0.02 0.01 0.39 -0.75 4.35 3.98 2jxhA23 LEU 18 HB2 -0.01 0.17 0.22 -0.04 1.64 1.98 2jxhA23 LEU 18 HB3 -0.01 -0.04 -0.05 -0.04 1.64 1.50 2jxhA23 LEU 18 HG -0.04 -0.02 -0.01 -0.04 1.64 1.53 2jxhA23 LEU 18 HD13 -0.04 -0.00 -0.10 -0.04 0.93 0.75 2jxhA23 LEU 18 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 2jxhA23 LYS 19 H 0.00 0.43 -0.32 -0.55 8.42 7.98 2jxhA23 LYS 19 HA 0.02 -0.01 0.52 -0.75 4.32 4.09 2jxhA23 LYS 19 HB2 0.02 -0.02 0.16 -0.04 1.87 1.99 2jxhA23 LYS 19 HB3 0.01 0.19 0.17 -0.04 1.79 2.12 2jxhA23 LYS 19 HG2 0.02 -0.01 -0.12 -0.04 1.46 1.30 2jxhA23 LYS 19 HG3 0.03 -0.05 0.09 -0.04 1.46 1.49 2jxhA23 LYS 19 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 2jxhA23 LYS 19 HD3 0.01 0.02 -0.01 -0.04 1.68 1.67 2jxhA23 LYS 19 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 2jxhA23 LYS 19 HE3 0.01 0.00 0.00 -0.04 2.99 2.97 2jxhA23 ALA 20 H 0.00 0.40 -0.16 -0.55 8.40 8.09 2jxhA23 ALA 20 HA 0.00 0.02 0.47 -0.75 4.34 4.08 2jxhA23 ALA 20 HB3 -0.00 0.05 0.13 -0.04 1.41 1.54 2jxhA23 ALA 21 H -0.01 0.56 -0.17 -0.55 8.40 8.24 2jxhA23 ALA 21 HA -0.01 0.05 0.45 -0.75 4.34 4.07 2jxhA23 ALA 21 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 2jxhA23 ALA 22 H 0.00 0.65 -0.19 -0.55 8.40 8.33 2jxhA23 ALA 22 HA 0.03 -0.03 0.35 -0.75 4.34 3.92 2jxhA23 ALA 22 HB3 0.04 0.11 0.04 -0.04 1.41 1.56 2jxhA23 GLN 23 H 0.02 0.63 -0.15 -0.55 8.47 8.41 2jxhA23 GLN 23 HA 0.02 0.00 0.46 -0.75 4.36 4.09 2jxhA23 GLN 23 HB2 0.01 0.13 0.19 -0.04 2.15 2.44 2jxhA23 GLN 23 HB3 0.01 -0.05 0.05 -0.04 2.02 2.00 2jxhA23 GLN 23 HG2 0.02 0.33 0.11 -0.04 2.40 2.81 2jxhA23 GLN 23 HG3 0.01 -0.08 -0.01 -0.04 2.39 2.27 2jxhA23 GLN 23 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 2jxhA23 GLN 23 HE22 0.02 -0.02 0.00 -0.04 7.69 7.64 2jxhA23 SER 24 H 0.01 0.56 -0.20 -0.55 8.46 8.27 2jxhA23 SER 24 HA 0.01 0.02 0.48 -0.75 4.49 4.24 2jxhA23 SER 24 HB2 -0.00 -0.06 0.10 -0.04 3.95 3.95 2jxhA23 SER 24 HB3 -0.00 0.00 0.12 -0.04 3.93 4.01 2jxhA23 ILE 25 H 0.01 0.27 -0.57 -0.55 8.25 7.41 2jxhA23 ILE 25 HA 0.01 0.19 0.87 -0.75 4.18 4.50 2jxhA23 ILE 25 HB -0.01 -0.01 -0.08 -0.04 1.89 1.75 2jxhA23 ILE 25 HG12 0.04 -0.02 0.06 -0.04 1.49 1.53 2jxhA23 ILE 25 HG13 0.01 0.03 0.07 -0.04 1.21 1.28 2jxhA23 ILE 25 HG23 0.02 0.02 -0.08 -0.04 0.93 0.84 2jxhA23 ILE 25 HD13 -0.03 -0.03 -0.06 -0.04 0.88 0.72 2jxhA23 ASP 26 H 0.03 0.17 -0.30 -0.55 8.40 7.75 2jxhA23 ASP 26 HA 0.04 -0.01 0.36 -0.75 4.63 4.26 2jxhA23 ASP 26 HB2 0.04 0.14 -0.11 -0.04 2.71 2.74 2jxhA23 ASP 26 HB3 0.03 -0.09 0.19 -0.04 2.70 2.79 2jxhA23 ARG 27 H 0.06 0.76 0.06 -0.55 8.46 8.79 2jxhA23 ARG 27 HA 0.13 0.18 0.88 -0.75 4.34 4.78 2jxhA23 ARG 27 HB2 0.12 -0.02 -0.09 -0.04 1.90 1.87 2jxhA23 ARG 27 HB3 0.33 -0.13 -0.03 -0.04 1.80 1.93 2jxhA23 ARG 27 HG2 0.25 0.00 -0.06 -0.04 1.67 1.82 2jxhA23 ARG 27 HG3 0.12 0.30 -0.46 -0.04 1.67 1.59 2jxhA23 ARG 27 HD2 0.06 -0.04 -0.12 -0.04 3.22 3.08 2jxhA23 ARG 27 HD3 0.29 -0.08 -0.10 -0.04 3.22 3.29 2jxhA23 THR 28 H 0.21 0.14 0.11 -0.55 8.28 8.19 2jxhA23 THR 28 HA 0.10 0.20 0.50 -0.75 4.39 4.44 2jxhA23 THR 28 HB 0.23 -0.18 0.14 -0.04 4.32 4.47 2jxhA23 THR 28 HG23 0.09 -0.01 0.03 -0.04 1.22 1.29 2jxhA23 PRO 29 HA 0.07 0.13 0.29 -0.51 4.44 4.42 2jxhA23 PRO 29 HB2 0.10 -0.05 0.09 -0.04 2.28 2.38 2jxhA23 PRO 29 HB3 0.06 0.07 0.06 -0.04 2.02 2.17 2jxhA23 PRO 29 HG2 0.05 0.05 0.11 -0.04 2.03 2.20 2jxhA23 PRO 29 HG3 0.05 0.10 0.14 -0.04 2.03 2.27 2jxhA23 PRO 29 HD2 0.08 0.07 0.23 -0.04 3.68 4.02 2jxhA23 PRO 29 HD3 0.07 0.30 0.27 -0.04 3.65 4.25 2jxhA23 HIS 30 H 0.22 0.14 -0.17 -0.55 8.41 8.05 2jxhA23 HIS 30 HA 0.07 0.11 0.45 -0.75 4.63 4.50 2jxhA23 HIS 30 HB2 0.08 0.02 0.09 -0.04 3.26 3.41 2jxhA23 HIS 30 HB3 0.14 -0.02 0.05 -0.04 3.20 3.34 2jxhA23 HIS 30 HD2 0.18 0.02 -0.11 -0.04 6.97 7.01 2jxhA23 HIS 30 HE1 0.05 0.02 -0.01 -0.04 7.75 7.76 2jxhA23 TRP 31 H 0.39 0.08 -0.18 -0.55 7.97 7.70 2jxhA23 TRP 31 HA 0.03 0.08 0.40 -0.75 4.62 4.38 2jxhA23 TRP 31 HB2 0.08 -0.02 0.12 -0.04 3.23 3.36 2jxhA23 TRP 31 HB3 0.05 0.05 0.12 -0.04 3.23 3.41 2jxhA23 TRP 31 HD1 0.05 -0.01 -0.05 -0.04 7.22 7.18 2jxhA23 TRP 31 HE1 0.09 0.06 -0.01 -0.04 10.20 10.29 2jxhA23 TRP 31 HE3 0.07 -0.05 0.01 -0.04 7.59 7.58 2jxhA23 TRP 31 HZ2 0.06 0.05 0.00 -0.04 7.44 7.50 2jxhA23 TRP 31 HZ3 0.04 0.04 -0.00 -0.04 7.13 7.16 2jxhA23 TRP 31 HH2 0.01 0.16 0.01 -0.04 7.19 7.32 2jxhA23 LEU 32 H 0.16 0.76 -0.26 -0.55 8.37 8.48 2jxhA23 LEU 32 HA -0.09 0.01 0.29 -0.75 4.35 3.81 2jxhA23 LEU 32 HB2 0.06 0.01 -0.23 -0.04 1.64 1.44 2jxhA23 LEU 32 HB3 0.02 0.18 0.00 -0.04 1.64 1.80 2jxhA23 LEU 32 HG -0.00 0.04 -0.10 -0.04 1.64 1.53 2jxhA23 LEU 32 HD13 -0.04 -0.03 -0.23 -0.04 0.93 0.58 2jxhA23 LEU 32 HD23 -0.06 -0.04 -0.13 -0.04 0.89 0.63 2jxhA23 ILE 33 H -0.05 0.43 -0.35 -0.55 8.25 7.73 2jxhA23 ILE 33 HA -0.08 0.00 0.36 -0.75 4.18 3.71 2jxhA23 ILE 33 HB -0.17 0.17 0.17 -0.04 1.89 2.01 2jxhA23 ILE 33 HG12 -0.04 -0.07 0.02 -0.04 1.49 1.37 2jxhA23 ILE 33 HG13 -0.02 0.33 0.17 -0.04 1.21 1.65 2jxhA23 ILE 33 HG23 -0.08 -0.02 -0.10 -0.04 0.93 0.69 2jxhA23 ILE 33 HD13 -0.03 -0.03 0.01 -0.04 0.88 0.78 2jxhA23 LYS 34 H -0.21 0.36 -0.23 -0.55 8.42 7.78 2jxhA23 LYS 34 HA -0.14 0.02 0.33 -0.75 4.32 3.77 2jxhA23 LYS 34 HB2 -0.77 0.10 0.10 -0.04 1.87 1.27 2jxhA23 LYS 34 HB3 -0.30 -0.03 0.03 -0.04 1.79 1.46 2jxhA23 LYS 34 HG2 -0.20 0.22 0.17 -0.04 1.46 1.61 2jxhA23 LYS 34 HG3 -0.07 -0.03 0.00 -0.04 1.46 1.32 2jxhA23 LYS 34 HD2 -0.11 0.00 -0.04 -0.04 1.69 1.51 2jxhA23 LYS 34 HD3 -0.17 -0.09 -0.08 -0.04 1.68 1.29 2jxhA23 LYS 34 HE2 -0.48 -0.04 -0.06 -0.04 2.99 2.37 2jxhA23 LYS 34 HE3 -0.22 -0.03 -0.03 -0.04 2.99 2.67 2jxhA23 GLN 35 H -0.44 0.73 -0.08 -0.55 8.47 8.13 2jxhA23 GLN 35 HA -0.33 -0.01 0.43 -0.75 4.36 3.69 2jxhA23 GLN 35 HB2 -0.29 0.01 0.13 -0.04 2.15 1.96 2jxhA23 GLN 35 HB3 -0.34 -0.01 -0.02 -0.04 2.02 1.60 2jxhA23 GLN 35 HG2 -1.14 0.00 0.01 -0.04 2.40 1.23 2jxhA23 GLN 35 HG3 -0.53 -0.05 -0.14 -0.04 2.39 1.63 2jxhA23 GLN 35 HE21 -0.19 -0.00 -0.03 -0.04 6.97 6.71 2jxhA23 GLN 35 HE22 0.49 0.01 -0.02 -0.04 7.69 8.13 2jxhA23 ALA 36 H -0.20 1.08 -0.01 -0.55 8.40 8.73 2jxhA23 ALA 36 HA -0.15 -0.02 0.17 -0.75 4.34 3.58 2jxhA23 ALA 36 HB3 -0.09 0.00 0.05 -0.04 1.41 1.32 2jxhA23 ILE 37 H -0.10 0.44 -0.41 -0.55 8.25 7.63 2jxhA23 ILE 37 HA 0.04 0.07 0.64 -0.75 4.18 4.18 2jxhA23 ILE 37 HB -0.01 -0.02 0.09 -0.04 1.89 1.91 2jxhA23 ILE 37 HG12 0.02 -0.01 -0.00 -0.04 1.49 1.46 2jxhA23 ILE 37 HG13 0.06 -0.00 -0.22 -0.04 1.21 1.01 2jxhA23 ILE 37 HG23 -0.01 0.04 0.14 -0.04 0.93 1.06 2jxhA23 ILE 37 HD13 0.10 -0.01 0.05 -0.04 0.88 0.97 2jxhA23 PHE 38 H 0.04 0.49 0.12 -0.55 8.34 8.43 2jxhA23 PHE 38 HA -0.04 0.07 0.54 -0.75 4.62 4.43 2jxhA23 PHE 38 HB2 -0.06 -0.03 0.10 -0.04 3.15 3.12 2jxhA23 PHE 38 HB3 -0.09 0.06 0.16 -0.04 3.06 3.14 2jxhA23 PHE 38 HD2 -0.14 0.08 -0.10 -0.04 7.28 7.07 2jxhA23 PHE 38 HE2 -0.19 -0.01 -0.06 -0.04 7.38 7.08 2jxhA23 PHE 38 HZ -0.03 0.01 -0.03 -0.04 7.32 7.24 2jxhA23 ASN 39 H -0.86 1.09 0.07 -0.55 8.53 8.29 2jxhA23 ASN 39 HA -0.56 -0.01 0.46 -0.75 4.76 3.89 2jxhA23 ASN 39 HB2 -0.94 -0.06 -0.01 -0.04 2.88 1.84 2jxhA23 ASN 39 HB3 -0.39 0.04 -0.33 -0.04 2.79 2.07 2jxhA23 ASN 39 HD21 -0.18 -0.02 -0.17 -0.04 7.03 6.61 2jxhA23 ASN 39 HD22 -0.10 0.03 -0.09 -0.04 7.74 7.54 2jxhA23 TYR 40 H -0.08 0.33 -0.62 -0.55 8.29 7.36 2jxhA23 TYR 40 HA -0.10 0.01 0.52 -0.75 4.56 4.23 2jxhA23 TYR 40 HB2 -0.09 0.04 0.21 -0.04 3.06 3.18 2jxhA23 TYR 40 HB3 -0.08 0.24 0.30 -0.04 2.98 3.39 2jxhA23 TYR 40 HD2 -0.04 0.02 0.06 -0.04 7.15 7.14 2jxhA23 TYR 40 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.75 2jxhA23 LEU 41 H -0.10 0.33 -0.36 -0.55 8.37 7.69 2jxhA23 LEU 41 HA -0.42 0.03 0.39 -0.75 4.35 3.59 2jxhA23 LEU 41 HB2 -0.02 0.24 0.27 -0.04 1.64 2.08 2jxhA23 LEU 41 HB3 -0.09 -0.06 0.06 -0.04 1.64 1.51 2jxhA23 LEU 41 HG -0.04 0.25 0.16 -0.04 1.64 1.97 2jxhA23 LEU 41 HD13 0.01 -0.03 0.03 -0.04 0.93 0.89 2jxhA23 LEU 41 HD23 -0.28 -0.02 -0.02 -0.04 0.89 0.53 2jxhA23 GLU 42 H -0.08 0.63 0.09 -0.55 8.60 8.69 2jxhA23 GLU 42 HA -0.01 -0.00 0.36 -0.75 4.29 3.88 2jxhA23 GLU 42 HB2 0.11 -0.00 0.07 -0.04 2.09 2.23 2jxhA23 GLU 42 HB3 -0.09 0.01 0.09 -0.04 1.99 1.96 2jxhA23 GLU 42 HG2 0.01 0.04 -0.13 -0.04 2.34 2.22 2jxhA23 GLU 42 HG3 0.05 -0.03 0.04 -0.04 2.34 2.36 2jxhA23 LYS 43 H -0.10 0.80 -0.22 -0.55 8.42 8.35 2jxhA23 LYS 43 HA -0.03 0.02 0.50 -0.75 4.32 4.05 2jxhA23 LYS 43 HB2 -0.05 -0.03 0.07 -0.04 1.87 1.82 2jxhA23 LYS 43 HB3 -0.00 0.04 0.10 -0.04 1.79 1.89 2jxhA23 LYS 43 HG2 0.00 0.01 -0.16 -0.04 1.46 1.27 2jxhA23 LYS 43 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.39 2jxhA23 LYS 43 HD2 0.02 -0.00 -0.05 -0.04 1.69 1.61 2jxhA23 LYS 43 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 2jxhA23 LYS 43 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 2jxhA23 LYS 43 HE3 -0.04 0.01 -0.08 -0.04 2.99 2.84 2jxhA23 LEU 44 H -0.12 0.52 -0.17 -0.55 8.37 8.05 2jxhA23 LEU 44 HA -0.03 0.03 0.56 -0.75 4.35 4.16 2jxhA23 LEU 44 HB2 -0.07 -0.10 0.09 -0.04 1.64 1.51 2jxhA23 LEU 44 HB3 -0.20 0.11 0.15 -0.04 1.64 1.66 2jxhA23 LEU 44 HG -0.24 0.19 0.10 -0.04 1.64 1.66 2jxhA23 LEU 44 HD13 -0.12 -0.04 -0.18 -0.04 0.93 0.56 2jxhA23 LEU 44 HD23 -0.81 -0.01 -0.11 -0.04 0.89 -0.08 2jxhA23 GLU 45 H -0.09 0.51 -0.26 -0.55 8.60 8.21 2jxhA23 GLU 45 HA -0.05 0.05 0.37 -0.75 4.29 3.90 2jxhA23 GLU 45 HB2 -0.05 0.11 0.09 -0.04 2.09 2.21 2jxhA23 GLU 45 HB3 -0.03 -0.09 0.05 -0.04 1.99 1.88 2jxhA23 GLU 45 HG2 -0.06 -0.07 -0.02 -0.04 2.34 2.15 2jxhA23 GLU 45 HG3 -0.11 0.11 0.04 -0.04 2.34 2.34