============================================================================= 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 -6.632 8.252 6.425 -99.200 -91.000 TRP 31 1.040 -4.030 2.000 11.940 -99.200 -91.000 TRP6 31 1.020 -2.262 3.535 12.223 -99.200 -91.000 PHE 38 1.000 2.297 -2.692 9.312 -99.200 -91.000 TYR 40 0.840 2.570 -5.868 -0.984 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxhA15 MET 1 HA -0.16 0.01 0.14 -0.75 4.52 3.76 2jxhA15 MET 1 HB2 -0.74 0.04 0.05 -0.04 2.15 1.47 2jxhA15 MET 1 HB3 -0.30 -0.10 0.05 -0.04 2.03 1.64 2jxhA15 MET 1 HG2 -0.13 -0.12 0.09 -0.04 2.63 2.43 2jxhA15 MET 1 HG3 -0.20 0.07 0.05 -0.04 2.56 2.43 2jxhA15 MET 1 HE3 -0.24 0.01 0.01 -0.04 2.10 1.84 2jxhA15 ALA 2 H -0.10 0.11 0.03 -0.55 8.40 7.89 2jxhA15 ALA 2 HA -0.01 0.26 0.79 -0.75 4.34 4.64 2jxhA15 ALA 2 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.41 2jxhA15 THR 3 H -0.07 0.18 -0.39 -0.55 8.28 7.44 2jxhA15 THR 3 HA -0.03 -0.01 0.39 -0.75 4.39 3.98 2jxhA15 THR 3 HB -0.04 0.07 -0.00 -0.04 4.32 4.30 2jxhA15 THR 3 HG23 -0.08 -0.01 0.01 -0.04 1.22 1.10 2jxhA15 THR 4 H -0.01 0.08 0.20 -0.55 8.28 8.00 2jxhA15 THR 4 HA 0.02 0.17 0.72 -0.75 4.39 4.54 2jxhA15 THR 4 HB 0.01 -0.00 0.03 -0.04 4.32 4.32 2jxhA15 THR 4 HG23 0.01 0.04 -0.00 -0.04 1.22 1.22 2jxhA15 THR 5 H 0.02 0.12 0.11 -0.55 8.28 7.99 2jxhA15 THR 5 HA 0.01 0.07 0.45 -0.75 4.39 4.17 2jxhA15 THR 5 HB 0.03 -0.01 0.16 -0.04 4.32 4.45 2jxhA15 THR 5 HG23 0.04 0.00 -0.09 -0.04 1.22 1.13 2jxhA15 LEU 6 H -0.00 0.25 0.25 -0.55 8.37 8.32 2jxhA15 LEU 6 HA 0.01 0.14 0.88 -0.75 4.35 4.62 2jxhA15 LEU 6 HB2 -0.00 0.00 0.01 -0.04 1.64 1.60 2jxhA15 LEU 6 HB3 0.00 0.02 0.01 -0.04 1.64 1.63 2jxhA15 LEU 6 HG -0.00 0.16 -0.28 -0.04 1.64 1.48 2jxhA15 LEU 6 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 2jxhA15 LEU 6 HD23 0.00 0.06 -0.22 -0.04 0.89 0.69 2jxhA15 GLY 7 H 0.00 0.13 0.12 -0.55 8.43 8.13 2jxhA15 GLY 7 HA2 0.00 0.04 0.52 -0.51 4.01 4.05 2jxhA15 GLY 7 HA3 0.00 0.02 0.33 -0.51 4.01 3.85 2jxhA15 VAL 8 H -0.01 0.17 0.26 -0.55 8.24 8.12 2jxhA15 VAL 8 HA -0.01 0.18 0.81 -0.75 4.13 4.36 2jxhA15 VAL 8 HB -0.03 -0.01 -0.01 -0.04 2.12 2.03 2jxhA15 VAL 8 HG13 -0.03 0.02 0.02 -0.04 0.97 0.95 2jxhA15 VAL 8 HG23 -0.02 0.07 -0.24 -0.04 0.95 0.72 2jxhA15 LYS 9 H -0.02 0.20 0.13 -0.55 8.42 8.18 2jxhA15 LYS 9 HA -0.01 0.18 1.02 -0.75 4.32 4.76 2jxhA15 LYS 9 HB2 -0.02 0.00 0.12 -0.04 1.87 1.93 2jxhA15 LYS 9 HB3 -0.01 -0.00 -0.04 -0.04 1.79 1.70 2jxhA15 LYS 9 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.40 2jxhA15 LYS 9 HG3 -0.01 -0.03 -0.27 -0.04 1.46 1.12 2jxhA15 LYS 9 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 2jxhA15 LYS 9 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 2jxhA15 LYS 9 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2jxhA15 LYS 9 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2jxhA15 LEU 10 H -0.01 0.26 0.14 -0.55 8.37 8.22 2jxhA15 LEU 10 HA -0.03 0.13 0.85 -0.75 4.35 4.55 2jxhA15 LEU 10 HB2 -0.01 0.00 -0.03 -0.04 1.64 1.56 2jxhA15 LEU 10 HB3 -0.01 0.04 -0.08 -0.04 1.64 1.55 2jxhA15 LEU 10 HG -0.04 0.10 -0.23 -0.04 1.64 1.43 2jxhA15 LEU 10 HD13 -0.04 0.00 -0.09 -0.04 0.93 0.76 2jxhA15 LEU 10 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.79 2jxhA15 ASP 11 H -0.02 0.13 0.14 -0.55 8.40 8.09 2jxhA15 ASP 11 HA -0.01 0.22 0.77 -0.75 4.63 4.86 2jxhA15 ASP 11 HB2 -0.02 0.09 0.07 -0.04 2.71 2.81 2jxhA15 ASP 11 HB3 -0.02 -0.15 0.03 -0.04 2.70 2.53 2jxhA15 ASP 12 H -0.00 0.19 0.17 -0.55 8.40 8.20 2jxhA15 ASP 12 HA 0.00 0.11 0.42 -0.75 4.63 4.40 2jxhA15 ASP 12 HB2 -0.00 0.02 0.20 -0.04 2.71 2.89 2jxhA15 ASP 12 HB3 0.00 0.03 0.02 -0.04 2.70 2.71 2jxhA15 PRO 13 HA -0.01 0.10 0.35 -0.51 4.44 4.38 2jxhA15 PRO 13 HB2 -0.01 0.09 -0.07 -0.04 2.28 2.25 2jxhA15 PRO 13 HB3 -0.01 0.09 0.09 -0.04 2.02 2.15 2jxhA15 PRO 13 HG2 -0.01 -0.01 0.02 -0.04 2.03 1.99 2jxhA15 PRO 13 HG3 -0.01 0.12 0.06 -0.04 2.03 2.17 2jxhA15 PRO 13 HD2 -0.01 -0.08 0.13 -0.04 3.68 3.68 2jxhA15 PRO 13 HD3 -0.00 0.20 0.15 -0.04 3.65 3.95 2jxhA15 THR 14 H -0.02 0.10 -0.41 -0.55 8.28 7.40 2jxhA15 THR 14 HA -0.02 0.11 0.49 -0.75 4.39 4.22 2jxhA15 THR 14 HB -0.04 0.07 0.07 -0.04 4.32 4.38 2jxhA15 THR 14 HG23 -0.02 0.05 0.06 -0.04 1.22 1.27 2jxhA15 ARG 15 H -0.01 0.40 -0.22 -0.55 8.46 8.08 2jxhA15 ARG 15 HA -0.01 0.04 0.34 -0.75 4.34 3.96 2jxhA15 ARG 15 HB2 -0.00 0.15 0.14 -0.04 1.90 2.15 2jxhA15 ARG 15 HB3 0.01 0.05 0.12 -0.04 1.80 1.94 2jxhA15 ARG 15 HG2 0.01 -0.01 -0.00 -0.04 1.67 1.62 2jxhA15 ARG 15 HG3 0.02 0.00 -0.03 -0.04 1.67 1.62 2jxhA15 ARG 15 HD2 0.04 -0.02 -0.09 -0.04 3.22 3.11 2jxhA15 ARG 15 HD3 0.02 0.02 -0.20 -0.04 3.22 3.02 2jxhA15 GLU 16 H -0.00 0.49 -0.12 -0.55 8.60 8.42 2jxhA15 GLU 16 HA 0.01 0.04 0.39 -0.75 4.29 3.97 2jxhA15 GLU 16 HB2 -0.00 0.11 0.16 -0.04 2.09 2.32 2jxhA15 GLU 16 HB3 0.00 -0.00 0.04 -0.04 1.99 1.99 2jxhA15 GLU 16 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 2jxhA15 GLU 16 HG3 0.00 0.15 0.04 -0.04 2.34 2.49 2jxhA15 ARG 17 H -0.01 0.55 -0.16 -0.55 8.46 8.28 2jxhA15 ARG 17 HA -0.01 0.02 0.45 -0.75 4.34 4.05 2jxhA15 ARG 17 HB2 -0.01 0.05 0.14 -0.04 1.90 2.04 2jxhA15 ARG 17 HB3 -0.02 0.09 0.14 -0.04 1.80 1.97 2jxhA15 ARG 17 HG2 -0.02 -0.03 -0.05 -0.04 1.67 1.53 2jxhA15 ARG 17 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.66 2jxhA15 ARG 17 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.13 2jxhA15 ARG 17 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.15 2jxhA15 LEU 18 H -0.02 0.63 -0.28 -0.55 8.37 8.15 2jxhA15 LEU 18 HA -0.03 0.01 0.47 -0.75 4.35 4.05 2jxhA15 LEU 18 HB2 -0.02 0.12 0.23 -0.04 1.64 1.93 2jxhA15 LEU 18 HB3 -0.02 -0.04 -0.07 -0.04 1.64 1.47 2jxhA15 LEU 18 HG -0.05 -0.02 0.00 -0.04 1.64 1.53 2jxhA15 LEU 18 HD13 -0.05 -0.04 -0.08 -0.04 0.93 0.72 2jxhA15 LEU 18 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.72 2jxhA15 LYS 19 H 0.00 0.42 -0.42 -0.55 8.42 7.86 2jxhA15 LYS 19 HA 0.02 0.01 0.55 -0.75 4.32 4.15 2jxhA15 LYS 19 HB2 0.02 -0.03 0.15 -0.04 1.87 1.97 2jxhA15 LYS 19 HB3 0.01 0.21 0.18 -0.04 1.79 2.15 2jxhA15 LYS 19 HG2 0.02 -0.00 -0.12 -0.04 1.46 1.31 2jxhA15 LYS 19 HG3 0.03 -0.04 0.08 -0.04 1.46 1.49 2jxhA15 LYS 19 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 2jxhA15 LYS 19 HD3 0.01 0.02 0.00 -0.04 1.68 1.68 2jxhA15 LYS 19 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 2jxhA15 LYS 19 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2jxhA15 ALA 20 H 0.00 0.36 -0.15 -0.55 8.40 8.06 2jxhA15 ALA 20 HA 0.00 0.03 0.49 -0.75 4.34 4.11 2jxhA15 ALA 20 HB3 -0.00 0.05 0.14 -0.04 1.41 1.56 2jxhA15 ALA 21 H -0.01 0.45 -0.20 -0.55 8.40 8.10 2jxhA15 ALA 21 HA -0.01 0.05 0.47 -0.75 4.34 4.10 2jxhA15 ALA 21 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 2jxhA15 ALA 22 H 0.00 0.62 -0.23 -0.55 8.40 8.25 2jxhA15 ALA 22 HA 0.02 -0.03 0.36 -0.75 4.34 3.94 2jxhA15 ALA 22 HB3 0.04 0.09 0.02 -0.04 1.41 1.52 2jxhA15 GLN 23 H 0.01 0.55 -0.28 -0.55 8.47 8.22 2jxhA15 GLN 23 HA 0.02 0.00 0.44 -0.75 4.36 4.07 2jxhA15 GLN 23 HB2 0.01 0.21 0.21 -0.04 2.15 2.53 2jxhA15 GLN 23 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 2jxhA15 GLN 23 HG2 0.02 0.30 0.09 -0.04 2.40 2.76 2jxhA15 GLN 23 HG3 0.01 -0.08 0.01 -0.04 2.39 2.28 2jxhA15 GLN 23 HE21 0.03 0.05 -0.08 -0.04 6.97 6.92 2jxhA15 GLN 23 HE22 0.02 -0.03 -0.04 -0.04 7.69 7.60 2jxhA15 SER 24 H 0.01 0.39 -0.32 -0.55 8.46 7.98 2jxhA15 SER 24 HA 0.01 0.00 0.43 -0.75 4.49 4.18 2jxhA15 SER 24 HB2 -0.01 0.24 0.16 -0.04 3.95 4.30 2jxhA15 SER 24 HB3 -0.00 -0.06 0.06 -0.04 3.93 3.89 2jxhA15 ILE 25 H 0.01 0.31 -0.43 -0.55 8.25 7.59 2jxhA15 ILE 25 HA 0.02 0.18 0.83 -0.75 4.18 4.45 2jxhA15 ILE 25 HB -0.01 -0.00 -0.05 -0.04 1.89 1.79 2jxhA15 ILE 25 HG12 0.01 -0.06 -0.01 -0.04 1.49 1.40 2jxhA15 ILE 25 HG13 0.07 -0.03 0.09 -0.04 1.21 1.30 2jxhA15 ILE 25 HG23 0.02 0.03 -0.07 -0.04 0.93 0.87 2jxhA15 ILE 25 HD13 0.03 0.01 0.03 -0.04 0.88 0.91 2jxhA15 ASP 26 H 0.03 0.23 -0.47 -0.55 8.40 7.65 2jxhA15 ASP 26 HA 0.03 -0.00 0.33 -0.75 4.63 4.23 2jxhA15 ASP 26 HB2 0.03 -0.09 0.16 -0.04 2.71 2.76 2jxhA15 ASP 26 HB3 0.03 0.04 0.01 -0.04 2.70 2.73 2jxhA15 ARG 27 H 0.07 0.60 -0.11 -0.55 8.46 8.46 2jxhA15 ARG 27 HA 0.12 0.19 0.93 -0.75 4.34 4.83 2jxhA15 ARG 27 HB2 0.14 -0.03 -0.09 -0.04 1.90 1.88 2jxhA15 ARG 27 HB3 0.34 -0.14 -0.01 -0.04 1.80 1.95 2jxhA15 ARG 27 HG2 0.14 0.47 -0.25 -0.04 1.67 1.99 2jxhA15 ARG 27 HG3 0.25 -0.07 -0.08 -0.04 1.67 1.73 2jxhA15 ARG 27 HD2 0.25 -0.18 0.06 -0.04 3.22 3.32 2jxhA15 ARG 27 HD3 0.14 0.16 -0.04 -0.04 3.22 3.44 2jxhA15 THR 28 H 0.19 0.13 0.12 -0.55 8.28 8.18 2jxhA15 THR 28 HA 0.09 0.21 0.51 -0.75 4.39 4.44 2jxhA15 THR 28 HB 0.22 -0.17 0.12 -0.04 4.32 4.45 2jxhA15 THR 28 HG23 0.09 -0.01 0.03 -0.04 1.22 1.29 2jxhA15 PRO 29 HA 0.06 0.14 0.27 -0.51 4.44 4.40 2jxhA15 PRO 29 HB2 0.10 -0.09 0.11 -0.04 2.28 2.36 2jxhA15 PRO 29 HB3 0.06 0.08 0.04 -0.04 2.02 2.16 2jxhA15 PRO 29 HG2 0.05 0.05 0.10 -0.04 2.03 2.19 2jxhA15 PRO 29 HG3 0.05 0.10 0.12 -0.04 2.03 2.25 2jxhA15 PRO 29 HD2 0.08 0.06 0.22 -0.04 3.68 4.00 2jxhA15 PRO 29 HD3 0.06 0.31 0.26 -0.04 3.65 4.24 2jxhA15 HIS 30 H 0.21 0.15 -0.12 -0.55 8.41 8.09 2jxhA15 HIS 30 HA 0.06 0.10 0.42 -0.75 4.63 4.45 2jxhA15 HIS 30 HB2 0.07 0.02 0.09 -0.04 3.26 3.41 2jxhA15 HIS 30 HB3 0.14 -0.01 0.05 -0.04 3.20 3.33 2jxhA15 HIS 30 HD2 0.17 0.02 -0.13 -0.04 6.97 6.98 2jxhA15 HIS 30 HE1 0.04 0.02 -0.01 -0.04 7.75 7.74 2jxhA15 TRP 31 H 0.38 0.08 -0.18 -0.55 7.97 7.70 2jxhA15 TRP 31 HA 0.04 0.08 0.43 -0.75 4.62 4.41 2jxhA15 TRP 31 HB2 0.07 -0.02 0.11 -0.04 3.23 3.35 2jxhA15 TRP 31 HB3 0.05 0.05 0.11 -0.04 3.23 3.41 2jxhA15 TRP 31 HD1 0.05 -0.00 -0.08 -0.04 7.22 7.14 2jxhA15 TRP 31 HE1 0.09 0.06 -0.03 -0.04 10.20 10.29 2jxhA15 TRP 31 HE3 0.07 -0.06 0.02 -0.04 7.59 7.58 2jxhA15 TRP 31 HZ2 0.05 0.08 -0.00 -0.04 7.44 7.53 2jxhA15 TRP 31 HZ3 0.04 0.01 -0.00 -0.04 7.13 7.14 2jxhA15 TRP 31 HH2 0.02 0.09 0.00 -0.04 7.19 7.26 2jxhA15 LEU 32 H 0.16 0.76 -0.26 -0.55 8.37 8.49 2jxhA15 LEU 32 HA -0.09 0.01 0.33 -0.75 4.35 3.85 2jxhA15 LEU 32 HB2 0.06 0.01 -0.24 -0.04 1.64 1.43 2jxhA15 LEU 32 HB3 0.02 0.18 -0.02 -0.04 1.64 1.78 2jxhA15 LEU 32 HG 0.00 0.00 -0.09 -0.04 1.64 1.51 2jxhA15 LEU 32 HD13 -0.04 -0.03 -0.18 -0.04 0.93 0.63 2jxhA15 LEU 32 HD23 -0.05 -0.03 -0.11 -0.04 0.89 0.66 2jxhA15 ILE 33 H -0.08 0.40 -0.43 -0.55 8.25 7.59 2jxhA15 ILE 33 HA -0.10 0.00 0.40 -0.75 4.18 3.73 2jxhA15 ILE 33 HB -0.24 0.23 0.19 -0.04 1.89 2.03 2jxhA15 ILE 33 HG12 -0.06 -0.07 0.01 -0.04 1.49 1.34 2jxhA15 ILE 33 HG13 -0.05 0.27 0.10 -0.04 1.21 1.50 2jxhA15 ILE 33 HG23 -0.12 -0.02 -0.11 -0.04 0.93 0.64 2jxhA15 ILE 33 HD13 -0.08 -0.03 -0.00 -0.04 0.88 0.72 2jxhA15 LYS 34 H -0.28 0.37 -0.20 -0.55 8.42 7.75 2jxhA15 LYS 34 HA -0.19 0.02 0.37 -0.75 4.32 3.76 2jxhA15 LYS 34 HB2 -0.95 0.14 0.12 -0.04 1.87 1.14 2jxhA15 LYS 34 HB3 -0.40 -0.02 0.05 -0.04 1.79 1.38 2jxhA15 LYS 34 HG2 -0.29 0.13 0.18 -0.04 1.46 1.43 2jxhA15 LYS 34 HG3 -0.23 -0.02 0.02 -0.04 1.46 1.20 2jxhA15 LYS 34 HD2 -0.14 0.01 -0.03 -0.04 1.69 1.49 2jxhA15 LYS 34 HD3 -0.22 -0.10 -0.09 -0.04 1.68 1.23 2jxhA15 LYS 34 HE2 -0.51 0.07 -0.06 -0.04 2.99 2.46 2jxhA15 LYS 34 HE3 -0.09 -0.02 -0.05 -0.04 2.99 2.80 2jxhA15 GLN 35 H -0.42 0.51 -0.16 -0.55 8.47 7.85 2jxhA15 GLN 35 HA -0.12 0.02 0.50 -0.75 4.36 4.00 2jxhA15 GLN 35 HB2 -0.22 0.06 0.11 -0.04 2.15 2.06 2jxhA15 GLN 35 HB3 -0.30 -0.02 0.01 -0.04 2.02 1.66 2jxhA15 GLN 35 HG2 -0.13 -0.01 -0.01 -0.04 2.40 2.20 2jxhA15 GLN 35 HG3 -0.78 0.15 -0.07 -0.04 2.39 1.65 2jxhA15 GLN 35 HE21 -0.06 -0.01 -0.06 -0.04 6.97 6.79 2jxhA15 GLN 35 HE22 0.10 0.09 -0.05 -0.04 7.69 7.78 2jxhA15 ALA 36 H -0.17 0.92 -0.13 -0.55 8.40 8.47 2jxhA15 ALA 36 HA -0.12 -0.02 0.22 -0.75 4.34 3.67 2jxhA15 ALA 36 HB3 -0.09 0.00 0.09 -0.04 1.41 1.37 2jxhA15 ILE 37 H -0.08 0.42 -0.37 -0.55 8.25 7.67 2jxhA15 ILE 37 HA 0.06 0.08 0.60 -0.75 4.18 4.16 2jxhA15 ILE 37 HB -0.01 -0.02 0.08 -0.04 1.89 1.89 2jxhA15 ILE 37 HG12 0.03 -0.01 -0.01 -0.04 1.49 1.46 2jxhA15 ILE 37 HG13 0.08 0.00 -0.25 -0.04 1.21 1.00 2jxhA15 ILE 37 HG23 -0.01 0.03 0.13 -0.04 0.93 1.04 2jxhA15 ILE 37 HD13 0.12 -0.01 0.04 -0.04 0.88 0.99 2jxhA15 PHE 38 H 0.07 0.45 0.06 -0.55 8.34 8.36 2jxhA15 PHE 38 HA -0.03 0.06 0.54 -0.75 4.62 4.44 2jxhA15 PHE 38 HB2 -0.05 -0.04 0.12 -0.04 3.15 3.14 2jxhA15 PHE 38 HB3 -0.09 0.08 0.18 -0.04 3.06 3.18 2jxhA15 PHE 38 HD2 -0.11 0.01 -0.06 -0.04 7.28 7.08 2jxhA15 PHE 38 HE2 -0.07 -0.01 -0.04 -0.04 7.38 7.23 2jxhA15 PHE 38 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 2jxhA15 ASN 39 H -0.66 1.04 0.08 -0.55 8.53 8.44 2jxhA15 ASN 39 HA -0.60 -0.00 0.46 -0.75 4.76 3.86 2jxhA15 ASN 39 HB2 -0.78 -0.06 0.02 -0.04 2.88 2.02 2jxhA15 ASN 39 HB3 -0.33 0.07 -0.23 -0.04 2.79 2.26 2jxhA15 ASN 39 HD21 -0.30 -0.04 0.04 -0.04 7.03 6.69 2jxhA15 ASN 39 HD22 -0.13 0.04 -0.04 -0.04 7.74 7.58 2jxhA15 TYR 40 H -0.05 0.26 -0.69 -0.55 8.29 7.26 2jxhA15 TYR 40 HA -0.09 0.00 0.52 -0.75 4.56 4.24 2jxhA15 TYR 40 HB2 -0.08 0.04 0.22 -0.04 3.06 3.20 2jxhA15 TYR 40 HB3 -0.07 0.27 0.31 -0.04 2.98 3.45 2jxhA15 TYR 40 HD2 -0.04 0.02 0.06 -0.04 7.15 7.16 2jxhA15 TYR 40 HE2 -0.02 -0.03 -0.02 -0.04 6.85 6.74 2jxhA15 LEU 41 H -0.09 0.34 -0.29 -0.55 8.37 7.77 2jxhA15 LEU 41 HA -0.45 0.02 0.39 -0.75 4.35 3.56 2jxhA15 LEU 41 HB2 -0.01 0.20 0.25 -0.04 1.64 2.04 2jxhA15 LEU 41 HB3 -0.10 -0.06 0.05 -0.04 1.64 1.50 2jxhA15 LEU 41 HG -0.04 0.24 0.15 -0.04 1.64 1.95 2jxhA15 LEU 41 HD13 0.01 -0.03 0.03 -0.04 0.93 0.90 2jxhA15 LEU 41 HD23 -0.34 -0.02 -0.02 -0.04 0.89 0.47 2jxhA15 GLU 42 H -0.09 0.64 0.09 -0.55 8.60 8.70 2jxhA15 GLU 42 HA -0.01 0.01 0.36 -0.75 4.29 3.89 2jxhA15 GLU 42 HB2 0.08 -0.01 0.08 -0.04 2.09 2.21 2jxhA15 GLU 42 HB3 -0.14 -0.00 0.12 -0.04 1.99 1.92 2jxhA15 GLU 42 HG2 -0.00 0.07 -0.15 -0.04 2.34 2.22 2jxhA15 GLU 42 HG3 0.06 -0.03 0.03 -0.04 2.34 2.36 2jxhA15 LYS 43 H -0.10 0.64 -0.30 -0.55 8.42 8.10 2jxhA15 LYS 43 HA -0.04 0.00 0.37 -0.75 4.32 3.90 2jxhA15 LYS 43 HB2 -0.05 0.08 0.12 -0.04 1.87 1.97 2jxhA15 LYS 43 HB3 -0.02 0.06 0.09 -0.04 1.79 1.88 2jxhA15 LYS 43 HG2 -0.01 -0.02 -0.13 -0.04 1.46 1.26 2jxhA15 LYS 43 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.39 2jxhA15 LYS 43 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 2jxhA15 LYS 43 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.55 2jxhA15 LYS 43 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.83 2jxhA15 LYS 43 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.88 2jxhA15 LEU 44 H -0.11 0.35 -0.27 -0.55 8.37 7.80 2jxhA15 LEU 44 HA -0.03 0.06 0.63 -0.75 4.35 4.26 2jxhA15 LEU 44 HB2 -0.07 -0.09 0.06 -0.04 1.64 1.50 2jxhA15 LEU 44 HB3 -0.06 -0.05 0.09 -0.04 1.64 1.58 2jxhA15 LEU 44 HG -0.23 0.27 0.22 -0.04 1.64 1.86 2jxhA15 LEU 44 HD13 -0.14 -0.05 -0.10 -0.04 0.93 0.60 2jxhA15 LEU 44 HD23 -0.48 -0.04 -0.01 -0.04 0.89 0.32 2jxhA15 GLU 45 H -0.07 0.32 -0.37 -0.55 8.60 7.94 2jxhA15 GLU 45 HA -0.03 0.05 0.36 -0.75 4.29 3.92 2jxhA15 GLU 45 HB2 -0.03 0.10 0.12 -0.04 2.09 2.24 2jxhA15 GLU 45 HB3 -0.02 -0.08 0.06 -0.04 1.99 1.91 2jxhA15 GLU 45 HG2 -0.04 -0.06 -0.02 -0.04 2.34 2.18 2jxhA15 GLU 45 HG3 -0.07 0.18 -0.00 -0.04 2.34 2.40