============================================================================= 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 -7.439 7.863 9.101 -99.200 -91.000 TRP 31 1.040 -6.538 2.415 13.758 -99.200 -91.000 TRP6 31 1.020 -5.821 4.668 13.767 -99.200 -91.000 PHE 38 1.000 3.536 -4.544 8.254 -99.200 -91.000 TYR 40 0.840 3.898 -5.730 -2.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxhA12 MET 1 HA -0.12 -0.08 0.20 -0.75 4.52 3.77 2jxhA12 MET 1 HB2 -0.20 0.01 0.03 -0.04 2.15 1.95 2jxhA12 MET 1 HB3 -0.18 -0.07 -0.08 -0.04 2.03 1.66 2jxhA12 MET 1 HG2 -0.35 -0.00 0.02 -0.04 2.63 2.25 2jxhA12 MET 1 HG3 -0.39 0.03 0.02 -0.04 2.56 2.17 2jxhA12 MET 1 HE3 -0.34 -0.01 -0.11 -0.04 2.10 1.60 2jxhA12 ALA 2 H -0.06 0.12 -0.01 -0.55 8.40 7.90 2jxhA12 ALA 2 HA -0.05 0.25 0.79 -0.75 4.34 4.57 2jxhA12 ALA 2 HB3 -0.03 0.00 0.09 -0.04 1.41 1.42 2jxhA12 THR 3 H -0.04 0.22 -0.41 -0.55 8.28 7.50 2jxhA12 THR 3 HA 0.00 0.00 0.42 -0.75 4.39 4.07 2jxhA12 THR 3 HB 0.03 0.07 -0.05 -0.04 4.32 4.33 2jxhA12 THR 3 HG23 0.00 0.00 0.00 -0.04 1.22 1.19 2jxhA12 THR 4 H 0.02 0.09 0.19 -0.55 8.28 8.04 2jxhA12 THR 4 HA 0.01 0.18 0.75 -0.75 4.39 4.59 2jxhA12 THR 4 HB 0.01 0.00 0.02 -0.04 4.32 4.31 2jxhA12 THR 4 HG23 0.00 0.04 -0.04 -0.04 1.22 1.19 2jxhA12 THR 5 H 0.02 0.14 0.10 -0.55 8.28 7.99 2jxhA12 THR 5 HA 0.04 0.09 0.56 -0.75 4.39 4.32 2jxhA12 THR 5 HB 0.02 -0.01 0.18 -0.04 4.32 4.47 2jxhA12 THR 5 HG23 0.03 0.00 -0.09 -0.04 1.22 1.12 2jxhA12 LEU 6 H 0.03 0.25 0.24 -0.55 8.37 8.34 2jxhA12 LEU 6 HA 0.02 0.16 0.86 -0.75 4.35 4.64 2jxhA12 LEU 6 HB2 0.03 0.01 -0.03 -0.04 1.64 1.61 2jxhA12 LEU 6 HB3 0.02 0.01 0.05 -0.04 1.64 1.68 2jxhA12 LEU 6 HG 0.03 0.15 -0.24 -0.04 1.64 1.54 2jxhA12 LEU 6 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2jxhA12 LEU 6 HD23 0.02 0.04 -0.27 -0.04 0.89 0.63 2jxhA12 GLY 7 H 0.02 0.12 0.12 -0.55 8.43 8.15 2jxhA12 GLY 7 HA2 0.02 0.06 0.57 -0.51 4.01 4.15 2jxhA12 GLY 7 HA3 0.02 0.02 0.32 -0.51 4.01 3.86 2jxhA12 VAL 8 H 0.02 0.21 0.23 -0.55 8.24 8.15 2jxhA12 VAL 8 HA 0.02 0.17 0.81 -0.75 4.13 4.37 2jxhA12 VAL 8 HB 0.03 -0.00 -0.01 -0.04 2.12 2.09 2jxhA12 VAL 8 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.78 2jxhA12 VAL 8 HG23 0.03 0.01 -0.25 -0.04 0.95 0.70 2jxhA12 LYS 9 H 0.01 0.18 0.12 -0.55 8.42 8.17 2jxhA12 LYS 9 HA 0.00 0.14 0.87 -0.75 4.32 4.57 2jxhA12 LYS 9 HB2 -0.01 0.01 0.15 -0.04 1.87 1.97 2jxhA12 LYS 9 HB3 -0.00 0.01 -0.00 -0.04 1.79 1.76 2jxhA12 LYS 9 HG2 0.00 0.04 -0.07 -0.04 1.46 1.38 2jxhA12 LYS 9 HG3 0.00 -0.03 -0.06 -0.04 1.46 1.33 2jxhA12 LYS 9 HD2 0.00 0.02 -0.02 -0.04 1.69 1.64 2jxhA12 LYS 9 HD3 -0.00 0.00 0.00 -0.04 1.68 1.64 2jxhA12 LYS 9 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 2jxhA12 LYS 9 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2jxhA12 LEU 10 H -0.00 0.26 0.17 -0.55 8.37 8.25 2jxhA12 LEU 10 HA -0.01 0.15 0.82 -0.75 4.35 4.56 2jxhA12 LEU 10 HB2 0.00 0.02 -0.08 -0.04 1.64 1.54 2jxhA12 LEU 10 HB3 -0.00 0.03 -0.14 -0.04 1.64 1.48 2jxhA12 LEU 10 HG 0.00 0.11 -0.21 -0.04 1.64 1.50 2jxhA12 LEU 10 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 2jxhA12 LEU 10 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 2jxhA12 ASP 11 H -0.01 0.16 0.10 -0.55 8.40 8.10 2jxhA12 ASP 11 HA -0.01 0.17 0.70 -0.75 4.63 4.73 2jxhA12 ASP 11 HB2 -0.01 -0.05 0.14 -0.04 2.71 2.75 2jxhA12 ASP 11 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.69 2jxhA12 ASP 12 H -0.01 0.20 0.18 -0.55 8.40 8.23 2jxhA12 ASP 12 HA -0.01 0.10 0.38 -0.75 4.63 4.34 2jxhA12 ASP 12 HB2 -0.01 0.01 0.21 -0.04 2.71 2.88 2jxhA12 ASP 12 HB3 -0.01 0.03 0.02 -0.04 2.70 2.70 2jxhA12 PRO 13 HA -0.01 0.12 0.39 -0.51 4.44 4.43 2jxhA12 PRO 13 HB2 -0.01 0.08 -0.05 -0.04 2.28 2.26 2jxhA12 PRO 13 HB3 -0.01 0.08 0.09 -0.04 2.02 2.15 2jxhA12 PRO 13 HG2 -0.01 -0.02 0.03 -0.04 2.03 2.00 2jxhA12 PRO 13 HG3 -0.01 0.12 0.06 -0.04 2.03 2.16 2jxhA12 PRO 13 HD2 -0.01 -0.05 0.08 -0.04 3.68 3.66 2jxhA12 PRO 13 HD3 -0.01 0.19 0.15 -0.04 3.65 3.94 2jxhA12 THR 14 H -0.01 0.10 -0.35 -0.55 8.28 7.47 2jxhA12 THR 14 HA -0.01 0.10 0.46 -0.75 4.39 4.18 2jxhA12 THR 14 HB -0.01 -0.05 0.09 -0.04 4.32 4.31 2jxhA12 THR 14 HG23 -0.01 0.05 -0.07 -0.04 1.22 1.15 2jxhA12 ARG 15 H -0.01 0.50 -0.32 -0.55 8.46 8.08 2jxhA12 ARG 15 HA -0.01 0.02 0.45 -0.75 4.34 4.04 2jxhA12 ARG 15 HB2 -0.01 0.15 0.10 -0.04 1.90 2.09 2jxhA12 ARG 15 HB3 -0.02 0.06 0.10 -0.04 1.80 1.90 2jxhA12 ARG 15 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.60 2jxhA12 ARG 15 HG3 -0.01 0.01 -0.03 -0.04 1.67 1.59 2jxhA12 ARG 15 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.12 2jxhA12 ARG 15 HD3 -0.03 0.02 -0.19 -0.04 3.22 2.97 2jxhA12 GLU 16 H -0.02 0.41 -0.17 -0.55 8.60 8.28 2jxhA12 GLU 16 HA -0.03 0.03 0.44 -0.75 4.29 3.97 2jxhA12 GLU 16 HB2 -0.02 0.25 0.19 -0.04 2.09 2.47 2jxhA12 GLU 16 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 2jxhA12 GLU 16 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.30 2jxhA12 GLU 16 HG3 -0.02 0.10 0.08 -0.04 2.34 2.47 2jxhA12 ARG 17 H -0.01 0.29 -0.34 -0.55 8.46 7.84 2jxhA12 ARG 17 HA -0.01 0.03 0.45 -0.75 4.34 4.05 2jxhA12 ARG 17 HB2 -0.01 -0.00 0.15 -0.04 1.90 1.99 2jxhA12 ARG 17 HB3 -0.01 0.17 0.10 -0.04 1.80 2.02 2jxhA12 ARG 17 HG2 -0.00 -0.02 0.07 -0.04 1.67 1.67 2jxhA12 ARG 17 HG3 -0.01 -0.00 0.01 -0.04 1.67 1.63 2jxhA12 ARG 17 HD2 -0.00 0.02 -0.05 -0.04 3.22 3.14 2jxhA12 ARG 17 HD3 -0.00 0.03 -0.32 -0.04 3.22 2.89 2jxhA12 LEU 18 H -0.01 0.47 -0.31 -0.55 8.37 7.96 2jxhA12 LEU 18 HA 0.00 0.03 0.45 -0.75 4.35 4.08 2jxhA12 LEU 18 HB2 -0.01 0.31 0.25 -0.04 1.64 2.15 2jxhA12 LEU 18 HB3 -0.01 -0.07 -0.00 -0.04 1.64 1.51 2jxhA12 LEU 18 HG 0.02 -0.02 0.01 -0.04 1.64 1.61 2jxhA12 LEU 18 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 2jxhA12 LEU 18 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2jxhA12 LYS 19 H -0.03 0.38 -0.23 -0.55 8.42 7.99 2jxhA12 LYS 19 HA -0.05 -0.03 0.40 -0.75 4.32 3.88 2jxhA12 LYS 19 HB2 -0.06 -0.04 0.16 -0.04 1.87 1.88 2jxhA12 LYS 19 HB3 -0.04 0.26 0.22 -0.04 1.79 2.19 2jxhA12 LYS 19 HG2 -0.04 0.02 -0.16 -0.04 1.46 1.23 2jxhA12 LYS 19 HG3 -0.07 -0.06 0.09 -0.04 1.46 1.38 2jxhA12 LYS 19 HD2 -0.05 -0.01 0.00 -0.04 1.69 1.60 2jxhA12 LYS 19 HD3 -0.06 -0.03 0.04 -0.04 1.68 1.58 2jxhA12 LYS 19 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.90 2jxhA12 LYS 19 HE3 -0.04 0.01 0.06 -0.04 2.99 2.98 2jxhA12 ALA 20 H -0.02 0.43 -0.24 -0.55 8.40 8.02 2jxhA12 ALA 20 HA -0.01 0.02 0.47 -0.75 4.34 4.06 2jxhA12 ALA 20 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 2jxhA12 ALA 21 H -0.00 0.64 -0.12 -0.55 8.40 8.38 2jxhA12 ALA 21 HA 0.01 0.04 0.49 -0.75 4.34 4.12 2jxhA12 ALA 21 HB3 0.02 0.02 0.07 -0.04 1.41 1.49 2jxhA12 ALA 22 H -0.00 0.71 -0.15 -0.55 8.40 8.42 2jxhA12 ALA 22 HA 0.03 -0.02 0.35 -0.75 4.34 3.95 2jxhA12 ALA 22 HB3 -0.03 0.07 -0.04 -0.04 1.41 1.37 2jxhA12 GLN 23 H -0.01 0.50 -0.24 -0.55 8.47 8.17 2jxhA12 GLN 23 HA -0.00 0.01 0.41 -0.75 4.36 4.02 2jxhA12 GLN 23 HB2 -0.01 0.19 0.23 -0.04 2.15 2.52 2jxhA12 GLN 23 HB3 -0.00 -0.06 0.05 -0.04 2.02 1.97 2jxhA12 GLN 23 HG2 -0.03 0.27 0.11 -0.04 2.40 2.72 2jxhA12 GLN 23 HG3 -0.02 -0.09 0.00 -0.04 2.39 2.24 2jxhA12 GLN 23 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.87 2jxhA12 GLN 23 HE22 -0.03 -0.04 -0.05 -0.04 7.69 7.53 2jxhA12 SER 24 H 0.01 0.38 -0.35 -0.55 8.46 7.95 2jxhA12 SER 24 HA 0.01 0.02 0.48 -0.75 4.49 4.24 2jxhA12 SER 24 HB2 0.02 0.17 0.15 -0.04 3.95 4.25 2jxhA12 SER 24 HB3 0.02 -0.07 0.09 -0.04 3.93 3.93 2jxhA12 ILE 25 H 0.03 0.32 -0.44 -0.55 8.25 7.61 2jxhA12 ILE 25 HA 0.04 0.15 0.80 -0.75 4.18 4.41 2jxhA12 ILE 25 HB 0.05 0.01 -0.01 -0.04 1.89 1.90 2jxhA12 ILE 25 HG12 0.07 -0.01 0.12 -0.04 1.49 1.62 2jxhA12 ILE 25 HG13 0.05 0.02 0.06 -0.04 1.21 1.30 2jxhA12 ILE 25 HG23 0.07 -0.00 -0.04 -0.04 0.93 0.92 2jxhA12 ILE 25 HD13 0.08 -0.02 -0.04 -0.04 0.88 0.86 2jxhA12 ASP 26 H 0.03 0.19 -0.59 -0.55 8.40 7.49 2jxhA12 ASP 26 HA 0.02 0.02 0.30 -0.75 4.63 4.23 2jxhA12 ASP 26 HB2 0.03 -0.09 0.14 -0.04 2.71 2.76 2jxhA12 ASP 26 HB3 0.03 0.03 -0.07 -0.04 2.70 2.66 2jxhA12 ARG 27 H 0.04 0.72 -0.13 -0.55 8.46 8.54 2jxhA12 ARG 27 HA 0.11 0.16 0.91 -0.75 4.34 4.76 2jxhA12 ARG 27 HB2 0.14 -0.02 -0.11 -0.04 1.90 1.86 2jxhA12 ARG 27 HB3 0.33 -0.17 0.07 -0.04 1.80 1.99 2jxhA12 ARG 27 HG2 0.21 0.02 -0.06 -0.04 1.67 1.80 2jxhA12 ARG 27 HG3 0.12 0.43 -0.31 -0.04 1.67 1.87 2jxhA12 ARG 27 HD2 0.27 -0.10 -0.03 -0.04 3.22 3.32 2jxhA12 ARG 27 HD3 0.12 0.03 -0.04 -0.04 3.22 3.29 2jxhA12 THR 28 H -0.21 0.12 0.14 -0.55 8.28 7.79 2jxhA12 THR 28 HA -0.20 0.24 0.61 -0.75 4.39 4.28 2jxhA12 THR 28 HB -0.32 0.11 0.11 -0.04 4.32 4.18 2jxhA12 THR 28 HG23 -1.18 -0.01 0.12 -0.04 1.22 0.12 2jxhA12 PRO 29 HA -0.11 0.11 0.31 -0.51 4.44 4.24 2jxhA12 PRO 29 HB2 -0.41 0.01 0.03 -0.04 2.28 1.87 2jxhA12 PRO 29 HB3 -0.17 0.06 0.04 -0.04 2.02 1.91 2jxhA12 PRO 29 HG2 -0.22 0.06 0.10 -0.04 2.03 1.93 2jxhA12 PRO 29 HG3 -0.13 0.06 0.12 -0.04 2.03 2.03 2jxhA12 PRO 29 HD2 -0.27 0.09 0.24 -0.04 3.68 3.70 2jxhA12 PRO 29 HD3 -0.15 0.28 0.24 -0.04 3.65 3.97 2jxhA12 HIS 30 H -0.52 0.11 -0.40 -0.55 8.41 7.05 2jxhA12 HIS 30 HA -0.03 0.08 0.36 -0.75 4.63 4.28 2jxhA12 HIS 30 HB2 -0.99 -0.03 0.07 -0.04 3.26 2.27 2jxhA12 HIS 30 HB3 -0.01 0.08 -0.02 -0.04 3.20 3.21 2jxhA12 HIS 30 HD2 -0.03 0.01 -0.02 -0.04 6.97 6.89 2jxhA12 HIS 30 HE1 -0.11 0.03 -0.00 -0.04 7.75 7.62 2jxhA12 TRP 31 H -0.24 0.20 -0.09 -0.55 7.97 7.29 2jxhA12 TRP 31 HA 0.04 0.10 0.41 -0.75 4.62 4.41 2jxhA12 TRP 31 HB2 0.03 0.05 0.02 -0.04 3.23 3.29 2jxhA12 TRP 31 HB3 0.02 0.07 0.04 -0.04 3.23 3.31 2jxhA12 TRP 31 HD1 0.02 0.06 0.09 -0.04 7.22 7.34 2jxhA12 TRP 31 HE1 0.02 0.04 0.05 -0.04 10.20 10.28 2jxhA12 TRP 31 HE3 0.07 -0.01 -0.39 -0.04 7.59 7.22 2jxhA12 TRP 31 HZ2 0.02 0.03 0.02 -0.04 7.44 7.47 2jxhA12 TRP 31 HZ3 -0.02 0.03 -0.06 -0.04 7.13 7.04 2jxhA12 TRP 31 HH2 -0.01 0.02 -0.00 -0.04 7.19 7.16 2jxhA12 LEU 32 H 0.13 0.42 -0.29 -0.55 8.37 8.08 2jxhA12 LEU 32 HA 0.14 0.11 0.47 -0.75 4.35 4.32 2jxhA12 LEU 32 HB2 0.06 0.05 -0.09 -0.04 1.64 1.62 2jxhA12 LEU 32 HB3 0.02 0.01 -0.01 -0.04 1.64 1.62 2jxhA12 LEU 32 HG 0.07 -0.11 -0.35 -0.04 1.64 1.21 2jxhA12 LEU 32 HD13 0.07 0.01 -0.15 -0.04 0.93 0.83 2jxhA12 LEU 32 HD23 0.02 -0.04 -0.08 -0.04 0.89 0.74 2jxhA12 ILE 33 H 0.08 0.85 -0.07 -0.55 8.25 8.57 2jxhA12 ILE 33 HA 0.07 -0.04 0.31 -0.75 4.18 3.76 2jxhA12 ILE 33 HB 0.12 0.11 0.19 -0.04 1.89 2.27 2jxhA12 ILE 33 HG12 0.02 -0.06 0.02 -0.04 1.49 1.42 2jxhA12 ILE 33 HG13 -0.00 0.19 0.06 -0.04 1.21 1.42 2jxhA12 ILE 33 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.81 2jxhA12 ILE 33 HD13 0.01 -0.04 -0.13 -0.04 0.88 0.68 2jxhA12 LYS 34 H 0.15 0.47 -0.21 -0.55 8.42 8.28 2jxhA12 LYS 34 HA 0.10 0.01 0.39 -0.75 4.32 4.07 2jxhA12 LYS 34 HB2 0.03 -0.07 0.04 -0.04 1.87 1.83 2jxhA12 LYS 34 HB3 0.11 0.03 0.08 -0.04 1.79 1.96 2jxhA12 LYS 34 HG2 0.18 0.16 0.14 -0.04 1.46 1.89 2jxhA12 LYS 34 HG3 0.04 0.02 -0.04 -0.04 1.46 1.44 2jxhA12 LYS 34 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.60 2jxhA12 LYS 34 HD3 0.12 -0.03 0.02 -0.04 1.68 1.75 2jxhA12 LYS 34 HE2 -0.13 -0.05 0.04 -0.04 2.99 2.81 2jxhA12 LYS 34 HE3 0.10 0.07 0.14 -0.04 2.99 3.26 2jxhA12 GLN 35 H 0.14 0.34 -0.34 -0.55 8.47 8.06 2jxhA12 GLN 35 HA 0.26 0.01 0.42 -0.75 4.36 4.30 2jxhA12 GLN 35 HB2 0.12 0.02 0.09 -0.04 2.15 2.34 2jxhA12 GLN 35 HB3 0.15 0.07 0.23 -0.04 2.02 2.43 2jxhA12 GLN 35 HG2 0.15 0.01 -0.07 -0.04 2.40 2.45 2jxhA12 GLN 35 HG3 0.19 -0.04 -0.38 -0.04 2.39 2.12 2jxhA12 GLN 35 HE21 0.18 -0.02 -0.05 -0.04 6.97 7.04 2jxhA12 GLN 35 HE22 0.36 0.02 -0.04 -0.04 7.69 7.98 2jxhA12 ALA 36 H 0.13 0.99 -0.01 -0.55 8.40 8.96 2jxhA12 ALA 36 HA 0.10 0.03 0.38 -0.75 4.34 4.11 2jxhA12 ALA 36 HB3 0.07 0.01 0.02 -0.04 1.41 1.46 2jxhA12 ILE 37 H 0.13 0.52 -0.06 -0.55 8.25 8.29 2jxhA12 ILE 37 HA 0.13 0.06 0.49 -0.75 4.18 4.12 2jxhA12 ILE 37 HB 0.09 0.00 0.11 -0.04 1.89 2.05 2jxhA12 ILE 37 HG12 0.10 0.00 -0.00 -0.04 1.49 1.55 2jxhA12 ILE 37 HG13 0.15 -0.01 -0.10 -0.04 1.21 1.21 2jxhA12 ILE 37 HG23 0.13 0.05 0.08 -0.04 0.93 1.15 2jxhA12 ILE 37 HD13 0.11 -0.01 0.06 -0.04 0.88 1.00 2jxhA12 PHE 38 H 0.27 0.40 -0.23 -0.55 8.34 8.23 2jxhA12 PHE 38 HA 0.03 0.02 0.43 -0.75 4.62 4.35 2jxhA12 PHE 38 HB2 0.03 -0.04 0.12 -0.04 3.15 3.21 2jxhA12 PHE 38 HB3 0.04 0.25 0.26 -0.04 3.06 3.57 2jxhA12 PHE 38 HD2 0.02 0.06 0.00 -0.04 7.28 7.32 2jxhA12 PHE 38 HE2 0.00 0.01 -0.03 -0.04 7.38 7.33 2jxhA12 PHE 38 HZ -0.00 0.03 -0.02 -0.04 7.32 7.29 2jxhA12 ASN 39 H 0.16 0.37 -0.48 -0.55 8.53 8.03 2jxhA12 ASN 39 HA -0.23 -0.03 0.45 -0.75 4.76 4.19 2jxhA12 ASN 39 HB2 0.12 0.26 0.11 -0.04 2.88 3.33 2jxhA12 ASN 39 HB3 0.06 0.07 0.06 -0.04 2.79 2.94 2jxhA12 ASN 39 HD21 -0.00 -0.02 -0.15 -0.04 7.03 6.82 2jxhA12 ASN 39 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 2jxhA12 TYR 40 H 0.12 0.43 -0.29 -0.55 8.29 7.99 2jxhA12 TYR 40 HA -0.04 0.03 0.51 -0.75 4.56 4.31 2jxhA12 TYR 40 HB2 -0.01 -0.04 0.14 -0.04 3.06 3.10 2jxhA12 TYR 40 HB3 -0.01 0.27 0.23 -0.04 2.98 3.43 2jxhA12 TYR 40 HD2 -0.01 0.02 0.04 -0.04 7.15 7.15 2jxhA12 TYR 40 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 2jxhA12 LEU 41 H -0.15 0.29 -0.35 -0.55 8.37 7.61 2jxhA12 LEU 41 HA -0.51 0.04 0.39 -0.75 4.35 3.53 2jxhA12 LEU 41 HB2 -0.29 0.16 0.23 -0.04 1.64 1.70 2jxhA12 LEU 41 HB3 -0.20 -0.05 0.05 -0.04 1.64 1.40 2jxhA12 LEU 41 HG -0.03 0.28 0.14 -0.04 1.64 1.99 2jxhA12 LEU 41 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.91 2jxhA12 LEU 41 HD23 -0.27 -0.02 -0.05 -0.04 0.89 0.51 2jxhA12 GLU 42 H -0.60 1.05 0.22 -0.55 8.60 8.73 2jxhA12 GLU 42 HA -0.32 -0.10 0.37 -0.75 4.29 3.49 2jxhA12 GLU 42 HB2 -1.47 -0.00 0.08 -0.04 2.09 0.65 2jxhA12 GLU 42 HB3 -0.53 0.01 0.09 -0.04 1.99 1.52 2jxhA12 GLU 42 HG2 -0.13 0.05 -0.15 -0.04 2.34 2.07 2jxhA12 GLU 42 HG3 -0.14 -0.03 0.04 -0.04 2.34 2.17 2jxhA12 LYS 43 H -0.19 0.69 -0.25 -0.55 8.42 8.12 2jxhA12 LYS 43 HA -0.07 0.01 0.43 -0.75 4.32 3.94 2jxhA12 LYS 43 HB2 -0.03 0.14 0.14 -0.04 1.87 2.09 2jxhA12 LYS 43 HB3 -0.02 0.03 0.06 -0.04 1.79 1.82 2jxhA12 LYS 43 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.35 2jxhA12 LYS 43 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.35 2jxhA12 LYS 43 HD2 -0.02 0.02 0.07 -0.04 1.69 1.72 2jxhA12 LYS 43 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.64 2jxhA12 LYS 43 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2jxhA12 LYS 43 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 2jxhA12 LEU 44 H -0.16 0.33 -0.33 -0.55 8.37 7.65 2jxhA12 LEU 44 HA -0.06 0.10 0.73 -0.75 4.35 4.36 2jxhA12 LEU 44 HB2 -0.09 -0.08 0.13 -0.04 1.64 1.56 2jxhA12 LEU 44 HB3 -0.08 -0.06 0.08 -0.04 1.64 1.55 2jxhA12 LEU 44 HG -0.30 0.28 0.22 -0.04 1.64 1.80 2jxhA12 LEU 44 HD13 -0.17 -0.05 -0.16 -0.04 0.93 0.51 2jxhA12 LEU 44 HD23 -0.48 -0.06 0.01 -0.04 0.89 0.32 2jxhA12 GLU 45 H -0.14 0.13 -0.55 -0.55 8.60 7.49 2jxhA12 GLU 45 HA -0.06 0.09 0.40 -0.75 4.29 3.96 2jxhA12 GLU 45 HB2 -0.09 0.06 -0.23 -0.04 2.09 1.79 2jxhA12 GLU 45 HB3 -0.12 0.06 -0.07 -0.04 1.99 1.82 2jxhA12 GLU 45 HG2 -0.05 -0.03 0.02 -0.04 2.34 2.24 2jxhA12 GLU 45 HG3 -0.04 -0.00 0.05 -0.04 2.34 2.30