============================================================================= 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 -3.010 6.384 11.439 -99.200 -91.000 TRP 31 1.040 -3.754 -1.847 12.904 -99.200 -91.000 TRP6 31 1.020 -1.454 -2.118 12.438 -99.200 -91.000 PHE 38 1.000 4.437 -3.967 8.776 -99.200 -91.000 TYR 40 0.840 2.781 -5.593 -1.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxhA1 MET 1 HA -0.07 0.01 0.15 -0.75 4.52 3.86 2jxhA1 MET 1 HB2 -0.12 -0.04 -0.01 -0.04 2.15 1.95 2jxhA1 MET 1 HB3 -0.12 -0.01 0.10 -0.04 2.03 1.96 2jxhA1 MET 1 HG2 -0.40 0.03 0.01 -0.04 2.63 2.23 2jxhA1 MET 1 HG3 -0.17 0.03 0.03 -0.04 2.56 2.41 2jxhA1 MET 1 HE3 0.02 0.01 -0.02 -0.04 2.10 2.07 2jxhA1 ALA 2 H -0.05 0.12 0.03 -0.55 8.40 7.95 2jxhA1 ALA 2 HA -0.01 0.17 0.46 -0.75 4.34 4.20 2jxhA1 ALA 2 HB3 -0.02 -0.00 0.12 -0.04 1.41 1.47 2jxhA1 THR 3 H -0.01 0.34 -0.99 -0.55 8.28 7.07 2jxhA1 THR 3 HA 0.00 -0.01 0.40 -0.75 4.39 4.02 2jxhA1 THR 3 HB 0.00 -0.01 -0.07 -0.04 4.32 4.20 2jxhA1 THR 3 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.17 2jxhA1 THR 4 H 0.01 0.14 0.24 -0.55 8.28 8.12 2jxhA1 THR 4 HA 0.03 0.20 0.87 -0.75 4.39 4.73 2jxhA1 THR 4 HB 0.02 -0.01 -0.01 -0.04 4.32 4.28 2jxhA1 THR 4 HG23 0.01 0.03 -0.12 -0.04 1.22 1.10 2jxhA1 THR 5 H 0.03 0.14 0.09 -0.55 8.28 8.00 2jxhA1 THR 5 HA 0.02 0.09 0.60 -0.75 4.39 4.35 2jxhA1 THR 5 HB 0.03 -0.01 0.19 -0.04 4.32 4.48 2jxhA1 THR 5 HG23 0.03 0.00 -0.09 -0.04 1.22 1.12 2jxhA1 LEU 6 H 0.01 0.25 0.24 -0.55 8.37 8.34 2jxhA1 LEU 6 HA 0.01 0.16 0.84 -0.75 4.35 4.60 2jxhA1 LEU 6 HB2 0.01 0.02 -0.03 -0.04 1.64 1.60 2jxhA1 LEU 6 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 2jxhA1 LEU 6 HG 0.01 0.16 -0.18 -0.04 1.64 1.59 2jxhA1 LEU 6 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.88 2jxhA1 LEU 6 HD23 0.01 0.02 -0.28 -0.04 0.89 0.60 2jxhA1 GLY 7 H 0.01 0.13 0.12 -0.55 8.43 8.14 2jxhA1 GLY 7 HA2 0.01 0.06 0.57 -0.51 4.01 4.14 2jxhA1 GLY 7 HA3 0.00 0.02 0.33 -0.51 4.01 3.85 2jxhA1 VAL 8 H 0.00 0.20 0.24 -0.55 8.24 8.13 2jxhA1 VAL 8 HA -0.00 0.18 0.84 -0.75 4.13 4.40 2jxhA1 VAL 8 HB -0.01 0.00 -0.02 -0.04 2.12 2.06 2jxhA1 VAL 8 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.81 2jxhA1 VAL 8 HG23 0.00 0.02 -0.26 -0.04 0.95 0.67 2jxhA1 LYS 9 H -0.02 0.18 0.11 -0.55 8.42 8.14 2jxhA1 LYS 9 HA -0.01 0.14 0.84 -0.75 4.32 4.53 2jxhA1 LYS 9 HB2 -0.02 0.01 0.16 -0.04 1.87 1.98 2jxhA1 LYS 9 HB3 -0.02 0.00 -0.00 -0.04 1.79 1.73 2jxhA1 LYS 9 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.41 2jxhA1 LYS 9 HG3 -0.01 0.04 -0.11 -0.04 1.46 1.34 2jxhA1 LYS 9 HD2 -0.01 -0.15 0.00 -0.04 1.69 1.49 2jxhA1 LYS 9 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 2jxhA1 LYS 9 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2jxhA1 LYS 9 HE3 -0.00 0.00 -0.12 -0.04 2.99 2.82 2jxhA1 LEU 10 H -0.01 0.29 0.17 -0.55 8.37 8.27 2jxhA1 LEU 10 HA -0.03 0.12 0.75 -0.75 4.35 4.44 2jxhA1 LEU 10 HB2 -0.01 0.02 -0.05 -0.04 1.64 1.56 2jxhA1 LEU 10 HB3 -0.02 0.03 -0.09 -0.04 1.64 1.52 2jxhA1 LEU 10 HG -0.03 0.10 -0.35 -0.04 1.64 1.32 2jxhA1 LEU 10 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.78 2jxhA1 LEU 10 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.75 2jxhA1 ASP 11 H -0.02 0.13 0.12 -0.55 8.40 8.08 2jxhA1 ASP 11 HA -0.01 0.20 0.71 -0.75 4.63 4.77 2jxhA1 ASP 11 HB2 -0.02 -0.25 0.06 -0.04 2.71 2.47 2jxhA1 ASP 11 HB3 -0.01 0.07 0.15 -0.04 2.70 2.86 2jxhA1 ASP 12 H -0.01 0.20 0.18 -0.55 8.40 8.23 2jxhA1 ASP 12 HA -0.01 0.11 0.43 -0.75 4.63 4.42 2jxhA1 ASP 12 HB2 -0.00 0.01 0.20 -0.04 2.71 2.88 2jxhA1 ASP 12 HB3 -0.00 0.03 0.03 -0.04 2.70 2.71 2jxhA1 PRO 13 HA -0.01 0.12 0.42 -0.51 4.44 4.46 2jxhA1 PRO 13 HB2 -0.01 0.08 -0.05 -0.04 2.28 2.26 2jxhA1 PRO 13 HB3 -0.01 0.09 0.09 -0.04 2.02 2.15 2jxhA1 PRO 13 HG2 -0.01 -0.01 0.03 -0.04 2.03 2.00 2jxhA1 PRO 13 HG3 -0.01 0.12 0.06 -0.04 2.03 2.16 2jxhA1 PRO 13 HD2 -0.01 -0.06 0.12 -0.04 3.68 3.69 2jxhA1 PRO 13 HD3 -0.01 0.20 0.14 -0.04 3.65 3.94 2jxhA1 THR 14 H -0.01 0.06 -0.44 -0.55 8.28 7.34 2jxhA1 THR 14 HA -0.02 0.11 0.45 -0.75 4.39 4.17 2jxhA1 THR 14 HB -0.02 0.01 0.17 -0.04 4.32 4.44 2jxhA1 THR 14 HG23 -0.04 0.03 -0.02 -0.04 1.22 1.15 2jxhA1 ARG 15 H -0.01 0.67 -0.17 -0.55 8.46 8.39 2jxhA1 ARG 15 HA -0.01 0.03 0.39 -0.75 4.34 4.00 2jxhA1 ARG 15 HB2 -0.01 0.05 0.04 -0.04 1.90 1.95 2jxhA1 ARG 15 HB3 -0.00 0.18 0.20 -0.04 1.80 2.13 2jxhA1 ARG 15 HG2 0.00 0.00 -0.02 -0.04 1.67 1.61 2jxhA1 ARG 15 HG3 0.00 -0.04 -0.14 -0.04 1.67 1.45 2jxhA1 ARG 15 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.17 2jxhA1 ARG 15 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 2jxhA1 GLU 16 H -0.01 0.47 -0.18 -0.55 8.60 8.33 2jxhA1 GLU 16 HA -0.00 0.03 0.46 -0.75 4.29 4.02 2jxhA1 GLU 16 HB2 -0.01 0.13 0.18 -0.04 2.09 2.35 2jxhA1 GLU 16 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.96 2jxhA1 GLU 16 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.32 2jxhA1 GLU 16 HG3 -0.00 0.14 0.06 -0.04 2.34 2.50 2jxhA1 ARG 17 H -0.01 0.51 -0.24 -0.55 8.46 8.16 2jxhA1 ARG 17 HA -0.01 0.01 0.43 -0.75 4.34 4.01 2jxhA1 ARG 17 HB2 -0.02 0.08 0.18 -0.04 1.90 2.11 2jxhA1 ARG 17 HB3 -0.02 0.11 0.09 -0.04 1.80 1.93 2jxhA1 ARG 17 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.64 2jxhA1 ARG 17 HG3 -0.02 -0.01 0.00 -0.04 1.67 1.60 2jxhA1 ARG 17 HD2 -0.03 0.04 -0.13 -0.04 3.22 3.06 2jxhA1 ARG 17 HD3 -0.02 -0.12 0.05 -0.04 3.22 3.09 2jxhA1 LEU 18 H -0.02 0.56 -0.27 -0.55 8.37 8.09 2jxhA1 LEU 18 HA -0.03 0.04 0.46 -0.75 4.35 4.06 2jxhA1 LEU 18 HB2 -0.02 0.21 0.21 -0.04 1.64 2.00 2jxhA1 LEU 18 HB3 -0.02 -0.06 -0.05 -0.04 1.64 1.46 2jxhA1 LEU 18 HG -0.04 -0.02 0.00 -0.04 1.64 1.54 2jxhA1 LEU 18 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2jxhA1 LEU 18 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.78 2jxhA1 LYS 19 H -0.01 0.40 -0.23 -0.55 8.42 8.04 2jxhA1 LYS 19 HA 0.00 -0.01 0.51 -0.75 4.32 4.07 2jxhA1 LYS 19 HB2 0.01 -0.00 0.16 -0.04 1.87 1.99 2jxhA1 LYS 19 HB3 0.00 0.16 0.19 -0.04 1.79 2.11 2jxhA1 LYS 19 HG2 0.01 -0.00 -0.10 -0.04 1.46 1.33 2jxhA1 LYS 19 HG3 0.02 -0.06 0.10 -0.04 1.46 1.48 2jxhA1 LYS 19 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2jxhA1 LYS 19 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 2jxhA1 LYS 19 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2jxhA1 LYS 19 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2jxhA1 ALA 20 H -0.01 0.66 -0.07 -0.55 8.40 8.44 2jxhA1 ALA 20 HA -0.00 0.02 0.47 -0.75 4.34 4.07 2jxhA1 ALA 20 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 2jxhA1 ALA 21 H -0.02 0.72 -0.17 -0.55 8.40 8.38 2jxhA1 ALA 21 HA -0.03 0.02 0.45 -0.75 4.34 4.02 2jxhA1 ALA 21 HB3 -0.05 0.04 0.09 -0.04 1.41 1.45 2jxhA1 ALA 22 H -0.03 0.61 -0.25 -0.55 8.40 8.18 2jxhA1 ALA 22 HA -0.06 -0.05 0.34 -0.75 4.34 3.82 2jxhA1 ALA 22 HB3 0.00 0.09 0.05 -0.04 1.41 1.51 2jxhA1 GLN 23 H -0.01 0.59 -0.13 -0.55 8.47 8.38 2jxhA1 GLN 23 HA 0.01 0.00 0.40 -0.75 4.36 4.03 2jxhA1 GLN 23 HB2 -0.00 0.11 0.21 -0.04 2.15 2.43 2jxhA1 GLN 23 HB3 0.01 -0.05 0.05 -0.04 2.02 1.99 2jxhA1 GLN 23 HG2 0.01 0.27 0.14 -0.04 2.40 2.77 2jxhA1 GLN 23 HG3 0.01 -0.08 -0.00 -0.04 2.39 2.27 2jxhA1 GLN 23 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 2jxhA1 GLN 23 HE22 0.03 -0.04 -0.03 -0.04 7.69 7.61 2jxhA1 SER 24 H -0.01 0.63 -0.19 -0.55 8.46 8.34 2jxhA1 SER 24 HA -0.01 0.00 0.46 -0.75 4.49 4.20 2jxhA1 SER 24 HB2 -0.02 0.08 0.15 -0.04 3.95 4.12 2jxhA1 SER 24 HB3 -0.02 -0.07 0.06 -0.04 3.93 3.86 2jxhA1 ILE 25 H -0.03 0.43 -0.33 -0.55 8.25 7.77 2jxhA1 ILE 25 HA -0.02 0.15 0.78 -0.75 4.18 4.33 2jxhA1 ILE 25 HB -0.06 -0.02 0.00 -0.04 1.89 1.77 2jxhA1 ILE 25 HG12 -0.06 -0.02 0.06 -0.04 1.49 1.42 2jxhA1 ILE 25 HG13 -0.04 0.01 0.08 -0.04 1.21 1.22 2jxhA1 ILE 25 HG23 -0.11 -0.00 -0.05 -0.04 0.93 0.73 2jxhA1 ILE 25 HD13 -0.13 -0.02 -0.04 -0.04 0.88 0.65 2jxhA1 ASP 26 H 0.00 0.17 -0.50 -0.55 8.40 7.53 2jxhA1 ASP 26 HA 0.03 0.01 0.32 -0.75 4.63 4.24 2jxhA1 ASP 26 HB2 0.04 0.14 -0.15 -0.04 2.71 2.69 2jxhA1 ASP 26 HB3 0.05 -0.10 0.20 -0.04 2.70 2.80 2jxhA1 ARG 27 H 0.02 0.89 0.06 -0.55 8.46 8.88 2jxhA1 ARG 27 HA 0.21 0.15 0.87 -0.75 4.34 4.82 2jxhA1 ARG 27 HB2 -0.13 -0.03 -0.06 -0.04 1.90 1.64 2jxhA1 ARG 27 HB3 -0.09 -0.13 -0.04 -0.04 1.80 1.50 2jxhA1 ARG 27 HG2 0.21 0.01 -0.08 -0.04 1.67 1.77 2jxhA1 ARG 27 HG3 -0.02 0.30 -0.47 -0.04 1.67 1.44 2jxhA1 ARG 27 HD2 -0.46 -0.04 -0.12 -0.04 3.22 2.56 2jxhA1 ARG 27 HD3 -1.44 -0.08 -0.13 -0.04 3.22 1.54 2jxhA1 THR 28 H 0.28 0.13 0.13 -0.55 8.28 8.28 2jxhA1 THR 28 HA 0.10 0.24 0.60 -0.75 4.39 4.57 2jxhA1 THR 28 HB 0.12 0.12 0.11 -0.04 4.32 4.62 2jxhA1 THR 28 HG23 0.25 -0.07 0.12 -0.04 1.22 1.48 2jxhA1 PRO 29 HA 0.04 0.11 0.33 -0.51 4.44 4.41 2jxhA1 PRO 29 HB2 0.08 -0.01 0.07 -0.04 2.28 2.39 2jxhA1 PRO 29 HB3 0.05 0.07 0.06 -0.04 2.02 2.16 2jxhA1 PRO 29 HG2 0.05 0.06 0.11 -0.04 2.03 2.21 2jxhA1 PRO 29 HG3 0.04 0.08 0.14 -0.04 2.03 2.24 2jxhA1 PRO 29 HD2 0.07 0.09 0.24 -0.04 3.68 4.04 2jxhA1 PRO 29 HD3 0.05 0.27 0.24 -0.04 3.65 4.18 2jxhA1 HIS 30 H 0.21 0.12 -0.29 -0.55 8.41 7.90 2jxhA1 HIS 30 HA 0.09 0.09 0.37 -0.75 4.63 4.42 2jxhA1 HIS 30 HB2 0.07 0.02 0.07 -0.04 3.26 3.38 2jxhA1 HIS 30 HB3 0.11 -0.04 0.06 -0.04 3.20 3.28 2jxhA1 HIS 30 HD2 0.09 -0.00 -0.16 -0.04 6.97 6.86 2jxhA1 HIS 30 HE1 0.04 0.03 -0.03 -0.04 7.75 7.74 2jxhA1 TRP 31 H 0.39 0.09 -0.15 -0.55 7.97 7.75 2jxhA1 TRP 31 HA 0.01 0.10 0.47 -0.75 4.62 4.45 2jxhA1 TRP 31 HB2 0.09 -0.01 0.12 -0.04 3.23 3.40 2jxhA1 TRP 31 HB3 0.06 -0.00 0.18 -0.04 3.23 3.42 2jxhA1 TRP 31 HD1 0.04 -0.06 0.07 -0.04 7.22 7.23 2jxhA1 TRP 31 HE1 0.04 0.07 -0.01 -0.04 10.20 10.26 2jxhA1 TRP 31 HE3 0.04 -0.03 0.16 -0.04 7.59 7.72 2jxhA1 TRP 31 HZ2 0.08 0.04 -0.01 -0.04 7.44 7.50 2jxhA1 TRP 31 HZ3 0.11 0.01 -0.02 -0.04 7.13 7.19 2jxhA1 TRP 31 HH2 0.19 0.02 -0.01 -0.04 7.19 7.35 2jxhA1 LEU 32 H 0.10 0.85 -0.13 -0.55 8.37 8.64 2jxhA1 LEU 32 HA -0.37 0.05 0.29 -0.75 4.35 3.57 2jxhA1 LEU 32 HB2 -0.08 0.03 -0.19 -0.04 1.64 1.35 2jxhA1 LEU 32 HB3 -0.03 -0.02 -0.04 -0.04 1.64 1.51 2jxhA1 LEU 32 HG -0.07 0.03 -0.11 -0.04 1.64 1.45 2jxhA1 LEU 32 HD13 -0.06 -0.04 -0.28 -0.04 0.93 0.50 2jxhA1 LEU 32 HD23 -0.17 -0.02 -0.11 -0.04 0.89 0.55 2jxhA1 ILE 33 H -0.01 0.77 -0.15 -0.55 8.25 8.32 2jxhA1 ILE 33 HA -0.04 -0.01 0.33 -0.75 4.18 3.71 2jxhA1 ILE 33 HB -0.02 0.11 0.14 -0.04 1.89 2.07 2jxhA1 ILE 33 HG12 -0.01 -0.06 0.01 -0.04 1.49 1.39 2jxhA1 ILE 33 HG13 0.00 0.08 0.08 -0.04 1.21 1.34 2jxhA1 ILE 33 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.74 2jxhA1 ILE 33 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.73 2jxhA1 LYS 34 H -0.00 0.42 -0.29 -0.55 8.42 7.99 2jxhA1 LYS 34 HA 0.05 0.02 0.40 -0.75 4.32 4.03 2jxhA1 LYS 34 HB2 0.33 0.14 0.22 -0.04 1.87 2.51 2jxhA1 LYS 34 HB3 0.23 -0.04 0.02 -0.04 1.79 1.96 2jxhA1 LYS 34 HG2 -0.03 -0.06 0.01 -0.04 1.46 1.34 2jxhA1 LYS 34 HG3 -0.17 0.12 0.12 -0.04 1.46 1.49 2jxhA1 LYS 34 HD2 -0.33 -0.04 -0.04 -0.04 1.69 1.24 2jxhA1 LYS 34 HD3 0.10 -0.05 -0.05 -0.04 1.68 1.64 2jxhA1 LYS 34 HE2 0.30 -0.02 0.01 -0.04 2.99 3.25 2jxhA1 LYS 34 HE3 0.06 -0.01 0.00 -0.04 2.99 3.00 2jxhA1 GLN 35 H -0.17 0.69 -0.07 -0.55 8.47 8.38 2jxhA1 GLN 35 HA 0.12 -0.03 0.50 -0.75 4.36 4.19 2jxhA1 GLN 35 HB2 -0.50 -0.04 0.08 -0.04 2.15 1.64 2jxhA1 GLN 35 HB3 -1.31 0.08 0.10 -0.04 2.02 0.86 2jxhA1 GLN 35 HG2 -0.90 -0.03 -0.08 -0.04 2.40 1.34 2jxhA1 GLN 35 HG3 -0.40 0.23 0.10 -0.04 2.39 2.27 2jxhA1 GLN 35 HE21 -0.18 0.00 -0.21 -0.04 6.97 6.54 2jxhA1 GLN 35 HE22 -0.20 0.08 -0.93 -0.04 7.69 6.61 2jxhA1 ALA 36 H -0.12 0.81 -0.16 -0.55 8.40 8.38 2jxhA1 ALA 36 HA -0.10 0.00 0.28 -0.75 4.34 3.78 2jxhA1 ALA 36 HB3 -0.07 -0.00 0.06 -0.04 1.41 1.36 2jxhA1 ILE 37 H 0.01 0.46 -0.26 -0.55 8.25 7.91 2jxhA1 ILE 37 HA 0.06 0.12 0.67 -0.75 4.18 4.27 2jxhA1 ILE 37 HB 0.01 0.00 0.08 -0.04 1.89 1.94 2jxhA1 ILE 37 HG12 0.04 -0.01 -0.01 -0.04 1.49 1.47 2jxhA1 ILE 37 HG13 0.10 -0.02 -0.04 -0.04 1.21 1.21 2jxhA1 ILE 37 HG23 0.08 0.06 0.08 -0.04 0.93 1.11 2jxhA1 ILE 37 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.84 2jxhA1 PHE 38 H 0.17 0.58 0.06 -0.55 8.34 8.61 2jxhA1 PHE 38 HA 0.04 0.06 0.54 -0.75 4.62 4.51 2jxhA1 PHE 38 HB2 0.04 -0.04 0.10 -0.04 3.15 3.21 2jxhA1 PHE 38 HB3 0.03 0.32 0.20 -0.04 3.06 3.56 2jxhA1 PHE 38 HD2 0.05 -0.02 -0.03 -0.04 7.28 7.23 2jxhA1 PHE 38 HE2 0.12 0.00 -0.04 -0.04 7.38 7.42 2jxhA1 PHE 38 HZ 0.08 0.01 -0.04 -0.04 7.32 7.33 2jxhA1 ASN 39 H -0.22 0.76 0.12 -0.55 8.53 8.64 2jxhA1 ASN 39 HA -0.71 0.01 0.50 -0.75 4.76 3.80 2jxhA1 ASN 39 HB2 -0.39 -0.09 0.13 -0.04 2.88 2.49 2jxhA1 ASN 39 HB3 -0.21 0.10 -0.06 -0.04 2.79 2.57 2jxhA1 ASN 39 HD21 -0.24 -0.01 -0.04 -0.04 7.03 6.69 2jxhA1 ASN 39 HD22 -0.15 0.00 -0.03 -0.04 7.74 7.52 2jxhA1 TYR 40 H 0.00 0.22 -0.73 -0.55 8.29 7.23 2jxhA1 TYR 40 HA -0.09 0.02 0.49 -0.75 4.56 4.23 2jxhA1 TYR 40 HB2 -0.06 0.18 0.23 -0.04 3.06 3.37 2jxhA1 TYR 40 HB3 -0.04 0.25 0.21 -0.04 2.98 3.36 2jxhA1 TYR 40 HD2 -0.03 0.03 0.01 -0.04 7.15 7.12 2jxhA1 TYR 40 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.75 2jxhA1 LEU 41 H -0.01 0.33 -0.35 -0.55 8.37 7.79 2jxhA1 LEU 41 HA -0.26 0.01 0.39 -0.75 4.35 3.73 2jxhA1 LEU 41 HB2 0.06 0.24 0.22 -0.04 1.64 2.12 2jxhA1 LEU 41 HB3 0.01 -0.07 0.05 -0.04 1.64 1.59 2jxhA1 LEU 41 HG 0.14 0.32 0.19 -0.04 1.64 2.25 2jxhA1 LEU 41 HD13 0.13 -0.03 0.02 -0.04 0.93 1.01 2jxhA1 LEU 41 HD23 0.07 -0.03 -0.00 -0.04 0.89 0.89 2jxhA1 GLU 42 H -0.26 0.41 -0.14 -0.55 8.60 8.07 2jxhA1 GLU 42 HA -0.11 -0.00 0.36 -0.75 4.29 3.79 2jxhA1 GLU 42 HB2 -0.46 -0.03 0.11 -0.04 2.09 1.67 2jxhA1 GLU 42 HB3 -0.32 0.10 0.18 -0.04 1.99 1.91 2jxhA1 GLU 42 HG2 -0.12 0.06 -0.16 -0.04 2.34 2.08 2jxhA1 GLU 42 HG3 -0.08 -0.04 0.04 -0.04 2.34 2.22 2jxhA1 LYS 43 H -0.20 0.62 -0.25 -0.55 8.42 8.04 2jxhA1 LYS 43 HA -0.10 0.02 0.43 -0.75 4.32 3.91 2jxhA1 LYS 43 HB2 -0.16 0.11 0.16 -0.04 1.87 1.95 2jxhA1 LYS 43 HB3 -0.09 -0.08 0.00 -0.04 1.79 1.59 2jxhA1 LYS 43 HG2 -0.08 -0.06 0.02 -0.04 1.46 1.30 2jxhA1 LYS 43 HG3 -0.12 0.19 0.04 -0.04 1.46 1.53 2jxhA1 LYS 43 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 2jxhA1 LYS 43 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.55 2jxhA1 LYS 43 HE2 -0.04 -0.04 -0.05 -0.04 2.99 2.82 2jxhA1 LYS 43 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.84 2jxhA1 LEU 44 H -0.28 0.39 -0.20 -0.55 8.37 7.73 2jxhA1 LEU 44 HA -0.13 0.06 0.63 -0.75 4.35 4.16 2jxhA1 LEU 44 HB2 -0.16 -0.09 0.09 -0.04 1.64 1.43 2jxhA1 LEU 44 HB3 -0.34 -0.05 0.07 -0.04 1.64 1.29 2jxhA1 LEU 44 HG -0.36 0.23 0.21 -0.04 1.64 1.67 2jxhA1 LEU 44 HD13 -0.13 -0.04 -0.19 -0.04 0.93 0.53 2jxhA1 LEU 44 HD23 -0.83 -0.03 -0.06 -0.04 0.89 -0.08 2jxhA1 GLU 45 H -0.13 0.31 -0.41 -0.55 8.60 7.83 2jxhA1 GLU 45 HA -0.05 0.03 0.33 -0.75 4.29 3.85 2jxhA1 GLU 45 HB2 -0.06 0.12 0.13 -0.04 2.09 2.24 2jxhA1 GLU 45 HB3 -0.03 -0.09 0.06 -0.04 1.99 1.89 2jxhA1 GLU 45 HG2 -0.06 0.08 -0.02 -0.04 2.34 2.31 2jxhA1 GLU 45 HG3 -0.01 -0.09 -0.09 -0.04 2.34 2.10