============================================================================= 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 -5.044 6.889 9.346 -99.200 -91.000 TRP 31 1.040 -6.206 1.419 12.991 -99.200 -91.000 TRP6 31 1.020 -4.917 3.170 13.898 -99.200 -91.000 PHE 38 1.000 3.300 -2.756 8.582 -99.200 -91.000 TYR 40 0.840 2.289 -6.604 -1.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxhA14 MET 1 HA -0.35 -0.04 0.14 -0.75 4.52 3.51 2jxhA14 MET 1 HB2 -0.06 0.01 0.12 -0.04 2.15 2.18 2jxhA14 MET 1 HB3 -0.06 -0.05 0.09 -0.04 2.03 1.96 2jxhA14 MET 1 HG2 -0.16 -0.01 0.00 -0.04 2.63 2.43 2jxhA14 MET 1 HG3 -0.06 0.03 0.03 -0.04 2.56 2.51 2jxhA14 MET 1 HE3 0.20 -0.01 -0.01 -0.04 2.10 2.24 2jxhA14 ALA 2 H -0.16 0.16 -0.00 -0.55 8.40 7.85 2jxhA14 ALA 2 HA -0.04 0.18 0.70 -0.75 4.34 4.43 2jxhA14 ALA 2 HB3 -0.05 -0.00 0.12 -0.04 1.41 1.44 2jxhA14 THR 3 H -0.04 0.40 -0.41 -0.55 8.28 7.68 2jxhA14 THR 3 HA -0.04 0.04 0.43 -0.75 4.39 4.07 2jxhA14 THR 3 HB 0.02 0.02 -0.03 -0.04 4.32 4.28 2jxhA14 THR 3 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.02 2jxhA14 THR 4 H 0.00 0.17 0.19 -0.55 8.28 8.09 2jxhA14 THR 4 HA 0.01 0.16 0.87 -0.75 4.39 4.68 2jxhA14 THR 4 HB 0.01 0.04 -0.10 -0.04 4.32 4.23 2jxhA14 THR 4 HG23 0.00 0.01 -0.05 -0.04 1.22 1.15 2jxhA14 THR 5 H 0.02 0.15 0.11 -0.55 8.28 8.00 2jxhA14 THR 5 HA 0.02 0.05 0.51 -0.75 4.39 4.21 2jxhA14 THR 5 HB 0.02 -0.00 0.15 -0.04 4.32 4.44 2jxhA14 THR 5 HG23 0.02 0.00 -0.11 -0.04 1.22 1.09 2jxhA14 LEU 6 H 0.01 0.22 0.26 -0.55 8.37 8.32 2jxhA14 LEU 6 HA 0.01 0.16 0.85 -0.75 4.35 4.62 2jxhA14 LEU 6 HB2 0.02 -0.00 -0.01 -0.04 1.64 1.60 2jxhA14 LEU 6 HB3 0.01 0.01 -0.02 -0.04 1.64 1.61 2jxhA14 LEU 6 HG 0.01 0.05 -0.55 -0.04 1.64 1.11 2jxhA14 LEU 6 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.84 2jxhA14 LEU 6 HD23 0.01 0.05 -0.05 -0.04 0.89 0.86 2jxhA14 GLY 7 H 0.01 0.16 0.09 -0.55 8.43 8.14 2jxhA14 GLY 7 HA2 0.01 0.07 0.56 -0.51 4.01 4.14 2jxhA14 GLY 7 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 2jxhA14 VAL 8 H 0.01 0.24 0.27 -0.55 8.24 8.21 2jxhA14 VAL 8 HA 0.01 0.17 0.87 -0.75 4.13 4.42 2jxhA14 VAL 8 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 2jxhA14 VAL 8 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.78 2jxhA14 VAL 8 HG23 0.02 0.03 -0.17 -0.04 0.95 0.79 2jxhA14 LYS 9 H 0.00 0.20 0.12 -0.55 8.42 8.19 2jxhA14 LYS 9 HA -0.00 0.17 0.99 -0.75 4.32 4.72 2jxhA14 LYS 9 HB2 0.00 0.00 0.11 -0.04 1.87 1.94 2jxhA14 LYS 9 HB3 -0.00 0.02 0.03 -0.04 1.79 1.80 2jxhA14 LYS 9 HG2 0.00 -0.01 -0.37 -0.04 1.46 1.05 2jxhA14 LYS 9 HG3 0.00 0.03 -0.01 -0.04 1.46 1.44 2jxhA14 LYS 9 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 2jxhA14 LYS 9 HD3 0.00 0.01 -0.07 -0.04 1.68 1.58 2jxhA14 LYS 9 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2jxhA14 LYS 9 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2jxhA14 LEU 10 H -0.00 0.23 0.14 -0.55 8.37 8.20 2jxhA14 LEU 10 HA -0.01 0.21 0.71 -0.75 4.35 4.50 2jxhA14 LEU 10 HB2 -0.02 -0.11 0.06 -0.04 1.64 1.53 2jxhA14 LEU 10 HB3 -0.01 0.10 -0.11 -0.04 1.64 1.58 2jxhA14 LEU 10 HG -0.01 -0.00 -0.13 -0.04 1.64 1.46 2jxhA14 LEU 10 HD13 -0.01 -0.02 -0.35 -0.04 0.93 0.51 2jxhA14 LEU 10 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 2jxhA14 ASP 11 H -0.02 0.17 0.10 -0.55 8.40 8.10 2jxhA14 ASP 11 HA -0.01 0.17 0.60 -0.75 4.63 4.63 2jxhA14 ASP 11 HB2 -0.02 -0.03 0.17 -0.04 2.71 2.79 2jxhA14 ASP 11 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 2jxhA14 ASP 12 H -0.01 0.23 0.22 -0.55 8.40 8.30 2jxhA14 ASP 12 HA -0.01 0.09 0.40 -0.75 4.63 4.36 2jxhA14 ASP 12 HB2 -0.01 0.02 0.21 -0.04 2.71 2.89 2jxhA14 ASP 12 HB3 -0.01 0.03 0.02 -0.04 2.70 2.70 2jxhA14 PRO 13 HA -0.01 0.11 0.43 -0.51 4.44 4.47 2jxhA14 PRO 13 HB2 -0.01 0.08 -0.05 -0.04 2.28 2.26 2jxhA14 PRO 13 HB3 -0.01 0.08 0.10 -0.04 2.02 2.15 2jxhA14 PRO 13 HG2 -0.01 -0.00 0.01 -0.04 2.03 1.99 2jxhA14 PRO 13 HG3 -0.01 0.12 0.06 -0.04 2.03 2.16 2jxhA14 PRO 13 HD2 -0.01 -0.05 0.06 -0.04 3.68 3.63 2jxhA14 PRO 13 HD3 -0.01 0.19 0.13 -0.04 3.65 3.92 2jxhA14 THR 14 H -0.01 0.13 -0.43 -0.55 8.28 7.42 2jxhA14 THR 14 HA -0.01 0.09 0.55 -0.75 4.39 4.26 2jxhA14 THR 14 HB -0.02 -0.06 0.10 -0.04 4.32 4.31 2jxhA14 THR 14 HG23 -0.02 0.08 -0.09 -0.04 1.22 1.15 2jxhA14 ARG 15 H -0.01 0.44 -0.28 -0.55 8.46 8.05 2jxhA14 ARG 15 HA -0.01 0.04 0.46 -0.75 4.34 4.07 2jxhA14 ARG 15 HB2 -0.01 0.01 0.07 -0.04 1.90 1.93 2jxhA14 ARG 15 HB3 -0.01 0.17 0.15 -0.04 1.80 2.07 2jxhA14 ARG 15 HG2 -0.01 -0.05 -0.07 -0.04 1.67 1.50 2jxhA14 ARG 15 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 2jxhA14 ARG 15 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 2jxhA14 ARG 15 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 2jxhA14 GLU 16 H -0.01 0.38 -0.23 -0.55 8.60 8.19 2jxhA14 GLU 16 HA -0.01 0.04 0.52 -0.75 4.29 4.10 2jxhA14 GLU 16 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.16 2jxhA14 GLU 16 HB3 -0.01 0.27 0.25 -0.04 1.99 2.46 2jxhA14 GLU 16 HG2 -0.01 0.00 0.02 -0.04 2.34 2.31 2jxhA14 GLU 16 HG3 -0.01 0.02 -0.20 -0.04 2.34 2.11 2jxhA14 ARG 17 H -0.01 0.31 -0.19 -0.55 8.46 8.01 2jxhA14 ARG 17 HA -0.01 0.02 0.41 -0.75 4.34 4.01 2jxhA14 ARG 17 HB2 -0.01 0.01 0.14 -0.04 1.90 1.99 2jxhA14 ARG 17 HB3 -0.02 0.15 0.12 -0.04 1.80 2.02 2jxhA14 ARG 17 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.56 2jxhA14 ARG 17 HG3 -0.01 -0.00 0.05 -0.04 1.67 1.67 2jxhA14 ARG 17 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.15 2jxhA14 ARG 17 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 2jxhA14 LEU 18 H -0.01 0.44 -0.45 -0.55 8.37 7.81 2jxhA14 LEU 18 HA -0.01 0.04 0.51 -0.75 4.35 4.14 2jxhA14 LEU 18 HB2 -0.01 0.20 0.26 -0.04 1.64 2.05 2jxhA14 LEU 18 HB3 -0.01 -0.06 -0.05 -0.04 1.64 1.49 2jxhA14 LEU 18 HG -0.02 -0.00 -0.01 -0.04 1.64 1.57 2jxhA14 LEU 18 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.73 2jxhA14 LEU 18 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2jxhA14 LYS 19 H -0.00 0.45 -0.23 -0.55 8.42 8.08 2jxhA14 LYS 19 HA 0.01 -0.03 0.49 -0.75 4.32 4.03 2jxhA14 LYS 19 HB2 -0.01 -0.01 0.19 -0.04 1.87 2.01 2jxhA14 LYS 19 HB3 -0.00 0.21 0.20 -0.04 1.79 2.15 2jxhA14 LYS 19 HG2 0.00 -0.06 0.13 -0.04 1.46 1.50 2jxhA14 LYS 19 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.46 2jxhA14 LYS 19 HD2 0.00 0.03 -0.07 -0.04 1.69 1.60 2jxhA14 LYS 19 HD3 0.01 -0.02 -0.34 -0.04 1.68 1.29 2jxhA14 LYS 19 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2jxhA14 LYS 19 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2jxhA14 ALA 20 H -0.00 0.42 -0.16 -0.55 8.40 8.11 2jxhA14 ALA 20 HA 0.01 0.04 0.49 -0.75 4.34 4.13 2jxhA14 ALA 20 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 2jxhA14 ALA 21 H -0.00 0.70 -0.15 -0.55 8.40 8.40 2jxhA14 ALA 21 HA 0.00 0.04 0.47 -0.75 4.34 4.10 2jxhA14 ALA 21 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2jxhA14 ALA 22 H 0.02 0.62 -0.26 -0.55 8.40 8.23 2jxhA14 ALA 22 HA 0.05 -0.02 0.37 -0.75 4.34 3.99 2jxhA14 ALA 22 HB3 0.05 0.08 -0.08 -0.04 1.41 1.41 2jxhA14 GLN 23 H 0.02 0.47 -0.26 -0.55 8.47 8.15 2jxhA14 GLN 23 HA 0.03 0.02 0.49 -0.75 4.36 4.14 2jxhA14 GLN 23 HB2 0.01 0.16 0.24 -0.04 2.15 2.52 2jxhA14 GLN 23 HB3 0.02 -0.05 0.06 -0.04 2.02 2.01 2jxhA14 GLN 23 HG2 0.02 0.26 0.12 -0.04 2.40 2.75 2jxhA14 GLN 23 HG3 0.01 -0.08 0.01 -0.04 2.39 2.29 2jxhA14 GLN 23 HE21 0.04 0.10 -0.08 -0.04 6.97 6.99 2jxhA14 GLN 23 HE22 0.03 -0.04 -0.05 -0.04 7.69 7.59 2jxhA14 SER 24 H 0.01 0.47 -0.26 -0.55 8.46 8.14 2jxhA14 SER 24 HA 0.01 0.02 0.49 -0.75 4.49 4.26 2jxhA14 SER 24 HB2 0.00 -0.01 0.12 -0.04 3.95 4.03 2jxhA14 SER 24 HB3 0.01 0.13 0.15 -0.04 3.93 4.17 2jxhA14 ILE 25 H 0.02 0.24 -0.57 -0.55 8.25 7.40 2jxhA14 ILE 25 HA 0.01 0.16 0.80 -0.75 4.18 4.40 2jxhA14 ILE 25 HB 0.02 0.12 0.01 -0.04 1.89 2.00 2jxhA14 ILE 25 HG12 0.00 0.04 -0.01 -0.04 1.49 1.48 2jxhA14 ILE 25 HG13 -0.00 -0.07 -0.05 -0.04 1.21 1.05 2jxhA14 ILE 25 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 2jxhA14 ILE 25 HD13 0.00 -0.01 0.04 -0.04 0.88 0.88 2jxhA14 ASP 26 H 0.03 0.14 -0.49 -0.55 8.40 7.53 2jxhA14 ASP 26 HA 0.04 0.02 0.35 -0.75 4.63 4.29 2jxhA14 ASP 26 HB2 0.02 0.15 -0.11 -0.04 2.71 2.73 2jxhA14 ASP 26 HB3 0.03 -0.10 0.21 -0.04 2.70 2.80 2jxhA14 ARG 27 H 0.08 0.86 0.03 -0.55 8.46 8.88 2jxhA14 ARG 27 HA 0.18 0.16 0.81 -0.75 4.34 4.73 2jxhA14 ARG 27 HB2 0.13 0.08 -0.21 -0.04 1.90 1.86 2jxhA14 ARG 27 HB3 0.32 -0.08 -0.06 -0.04 1.80 1.95 2jxhA14 ARG 27 HG2 0.12 -0.08 -0.03 -0.04 1.67 1.64 2jxhA14 ARG 27 HG3 0.15 -0.08 0.12 -0.04 1.67 1.82 2jxhA14 ARG 27 HD2 0.04 0.32 -0.15 -0.04 3.22 3.40 2jxhA14 ARG 27 HD3 0.04 0.09 -0.18 -0.04 3.22 3.14 2jxhA14 THR 28 H 0.63 0.13 0.14 -0.55 8.28 8.63 2jxhA14 THR 28 HA 0.06 0.23 0.62 -0.75 4.39 4.54 2jxhA14 THR 28 HB -0.52 -0.13 0.14 -0.04 4.32 3.77 2jxhA14 THR 28 HG23 -0.16 -0.03 0.06 -0.04 1.22 1.05 2jxhA14 PRO 29 HA 0.00 0.13 0.29 -0.51 4.44 4.35 2jxhA14 PRO 29 HB2 -0.03 0.05 -0.05 -0.04 2.28 2.21 2jxhA14 PRO 29 HB3 -0.01 0.06 0.10 -0.04 2.02 2.12 2jxhA14 PRO 29 HG2 -0.06 -0.00 0.11 -0.04 2.03 2.03 2jxhA14 PRO 29 HG3 -0.02 0.10 0.11 -0.04 2.03 2.18 2jxhA14 PRO 29 HD2 -0.03 0.09 0.28 -0.04 3.68 3.98 2jxhA14 PRO 29 HD3 0.00 0.26 0.24 -0.04 3.65 4.11 2jxhA14 HIS 30 H -0.16 0.12 -0.35 -0.55 8.41 7.47 2jxhA14 HIS 30 HA -0.17 0.09 0.36 -0.75 4.63 4.16 2jxhA14 HIS 30 HB2 -0.40 0.02 0.07 -0.04 3.26 2.91 2jxhA14 HIS 30 HB3 -1.00 0.01 0.02 -0.04 3.20 2.19 2jxhA14 HIS 30 HD2 -0.68 0.02 -0.10 -0.04 6.97 6.17 2jxhA14 HIS 30 HE1 -0.07 0.02 -0.01 -0.04 7.75 7.64 2jxhA14 TRP 31 H -0.41 0.23 -0.16 -0.55 7.97 7.09 2jxhA14 TRP 31 HA 0.00 0.08 0.48 -0.75 4.62 4.44 2jxhA14 TRP 31 HB2 0.04 0.08 0.06 -0.04 3.23 3.36 2jxhA14 TRP 31 HB3 0.05 0.04 0.06 -0.04 3.23 3.35 2jxhA14 TRP 31 HD1 0.04 -0.34 0.20 -0.04 7.22 7.08 2jxhA14 TRP 31 HE1 0.04 0.03 0.07 -0.04 10.20 10.30 2jxhA14 TRP 31 HE3 0.08 0.01 -0.03 -0.04 7.59 7.60 2jxhA14 TRP 31 HZ2 0.04 0.02 0.02 -0.04 7.44 7.48 2jxhA14 TRP 31 HZ3 0.12 0.04 -0.02 -0.04 7.13 7.23 2jxhA14 TRP 31 HH2 0.06 0.03 -0.00 -0.04 7.19 7.24 2jxhA14 LEU 32 H 0.14 0.44 -0.24 -0.55 8.37 8.17 2jxhA14 LEU 32 HA 0.09 0.04 0.23 -0.75 4.35 3.96 2jxhA14 LEU 32 HB2 0.08 0.01 -0.08 -0.04 1.64 1.60 2jxhA14 LEU 32 HB3 0.03 0.07 0.02 -0.04 1.64 1.73 2jxhA14 LEU 32 HG 0.02 0.06 -0.11 -0.04 1.64 1.57 2jxhA14 LEU 32 HD13 0.00 -0.05 -0.19 -0.04 0.93 0.65 2jxhA14 LEU 32 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.75 2jxhA14 ILE 33 H -0.01 0.59 -0.29 -0.55 8.25 7.99 2jxhA14 ILE 33 HA -0.00 0.01 0.38 -0.75 4.18 3.81 2jxhA14 ILE 33 HB -0.12 0.12 0.19 -0.04 1.89 2.04 2jxhA14 ILE 33 HG12 -0.02 -0.06 0.01 -0.04 1.49 1.38 2jxhA14 ILE 33 HG13 -0.02 0.22 0.05 -0.04 1.21 1.42 2jxhA14 ILE 33 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.75 2jxhA14 ILE 33 HD13 -0.01 -0.04 -0.09 -0.04 0.88 0.70 2jxhA14 LYS 34 H -0.03 0.44 -0.08 -0.55 8.42 8.19 2jxhA14 LYS 34 HA 0.07 0.03 0.31 -0.75 4.32 3.98 2jxhA14 LYS 34 HB2 0.12 -0.04 0.03 -0.04 1.87 1.94 2jxhA14 LYS 34 HB3 -0.03 -0.00 0.10 -0.04 1.79 1.82 2jxhA14 LYS 34 HG2 0.11 0.16 0.26 -0.04 1.46 1.96 2jxhA14 LYS 34 HG3 0.26 0.05 0.03 -0.04 1.46 1.77 2jxhA14 LYS 34 HD2 0.38 -0.01 0.02 -0.04 1.69 2.04 2jxhA14 LYS 34 HD3 0.16 -0.03 -0.02 -0.04 1.68 1.76 2jxhA14 LYS 34 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.86 2jxhA14 LYS 34 HE3 0.04 0.01 -0.14 -0.04 2.99 2.86 2jxhA14 GLN 35 H 0.14 0.73 -0.15 -0.55 8.47 8.64 2jxhA14 GLN 35 HA 0.01 -0.02 0.48 -0.75 4.36 4.08 2jxhA14 GLN 35 HB2 0.07 0.04 0.04 -0.04 2.15 2.27 2jxhA14 GLN 35 HB3 -0.11 -0.04 -0.03 -0.04 2.02 1.80 2jxhA14 GLN 35 HG2 0.30 -0.04 -0.00 -0.04 2.40 2.61 2jxhA14 GLN 35 HG3 0.28 0.08 0.07 -0.04 2.39 2.77 2jxhA14 GLN 35 HE21 0.10 0.02 -0.27 -0.04 6.97 6.78 2jxhA14 GLN 35 HE22 0.11 0.03 -0.16 -0.04 7.69 7.63 2jxhA14 ALA 36 H 0.02 0.92 -0.06 -0.55 8.40 8.72 2jxhA14 ALA 36 HA -0.03 -0.03 0.20 -0.75 4.34 3.72 2jxhA14 ALA 36 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 2jxhA14 ILE 37 H 0.05 0.40 -0.39 -0.55 8.25 7.76 2jxhA14 ILE 37 HA 0.11 0.09 0.64 -0.75 4.18 4.27 2jxhA14 ILE 37 HB 0.06 -0.01 0.07 -0.04 1.89 1.96 2jxhA14 ILE 37 HG12 0.08 -0.02 -0.01 -0.04 1.49 1.50 2jxhA14 ILE 37 HG13 0.13 0.00 -0.21 -0.04 1.21 1.09 2jxhA14 ILE 37 HG23 0.12 0.04 0.12 -0.04 0.93 1.17 2jxhA14 ILE 37 HD13 0.13 -0.01 0.04 -0.04 0.88 1.00 2jxhA14 PHE 38 H 0.21 0.48 0.10 -0.55 8.34 8.58 2jxhA14 PHE 38 HA 0.03 0.07 0.52 -0.75 4.62 4.49 2jxhA14 PHE 38 HB2 0.02 -0.02 0.10 -0.04 3.15 3.20 2jxhA14 PHE 38 HB3 0.03 0.07 0.17 -0.04 3.06 3.28 2jxhA14 PHE 38 HD2 0.02 0.10 -0.10 -0.04 7.28 7.26 2jxhA14 PHE 38 HE2 0.02 -0.01 -0.07 -0.04 7.38 7.28 2jxhA14 PHE 38 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 2jxhA14 ASN 39 H -0.61 0.93 0.10 -0.55 8.53 8.40 2jxhA14 ASN 39 HA -0.55 -0.00 0.49 -0.75 4.76 3.94 2jxhA14 ASN 39 HB2 -0.77 -0.07 0.05 -0.04 2.88 2.05 2jxhA14 ASN 39 HB3 -0.26 0.07 -0.27 -0.04 2.79 2.29 2jxhA14 ASN 39 HD21 -0.12 -0.02 -0.15 -0.04 7.03 6.71 2jxhA14 ASN 39 HD22 -0.08 0.03 -0.07 -0.04 7.74 7.57 2jxhA14 TYR 40 H 0.01 0.29 -0.68 -0.55 8.29 7.36 2jxhA14 TYR 40 HA -0.06 0.01 0.54 -0.75 4.56 4.29 2jxhA14 TYR 40 HB2 -0.04 0.14 0.24 -0.04 3.06 3.35 2jxhA14 TYR 40 HB3 -0.03 0.25 0.27 -0.04 2.98 3.43 2jxhA14 TYR 40 HD2 -0.01 0.01 0.06 -0.04 7.15 7.16 2jxhA14 TYR 40 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.77 2jxhA14 LEU 41 H -0.02 0.34 -0.30 -0.55 8.37 7.84 2jxhA14 LEU 41 HA -0.34 0.01 0.33 -0.75 4.35 3.60 2jxhA14 LEU 41 HB2 0.03 0.26 0.24 -0.04 1.64 2.13 2jxhA14 LEU 41 HB3 -0.04 -0.07 0.05 -0.04 1.64 1.54 2jxhA14 LEU 41 HG 0.04 0.34 0.22 -0.04 1.64 2.19 2jxhA14 LEU 41 HD13 0.07 -0.03 0.03 -0.04 0.93 0.95 2jxhA14 LEU 41 HD23 -0.15 -0.03 -0.01 -0.04 0.89 0.67 2jxhA14 GLU 42 H -0.07 0.49 -0.04 -0.55 8.60 8.44 2jxhA14 GLU 42 HA -0.01 0.02 0.46 -0.75 4.29 4.01 2jxhA14 GLU 42 HB2 0.06 -0.00 0.09 -0.04 2.09 2.19 2jxhA14 GLU 42 HB3 -0.11 0.01 0.14 -0.04 1.99 2.00 2jxhA14 GLU 42 HG2 -0.01 0.04 -0.16 -0.04 2.34 2.17 2jxhA14 GLU 42 HG3 0.03 -0.03 0.04 -0.04 2.34 2.34 2jxhA14 LYS 43 H -0.07 0.83 -0.11 -0.55 8.42 8.51 2jxhA14 LYS 43 HA -0.03 0.02 0.43 -0.75 4.32 3.99 2jxhA14 LYS 43 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.87 2jxhA14 LYS 43 HB3 0.03 0.02 0.11 -0.04 1.79 1.91 2jxhA14 LYS 43 HG2 0.02 0.01 -0.14 -0.04 1.46 1.30 2jxhA14 LYS 43 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.41 2jxhA14 LYS 43 HD2 0.03 -0.01 -0.06 -0.04 1.69 1.62 2jxhA14 LYS 43 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 2jxhA14 LYS 43 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2jxhA14 LYS 43 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.85 2jxhA14 LEU 44 H -0.10 0.67 -0.12 -0.55 8.37 8.27 2jxhA14 LEU 44 HA -0.02 0.03 0.57 -0.75 4.35 4.17 2jxhA14 LEU 44 HB2 -0.09 -0.09 0.09 -0.04 1.64 1.50 2jxhA14 LEU 44 HB3 -0.26 0.05 0.12 -0.04 1.64 1.52 2jxhA14 LEU 44 HG -0.25 0.19 0.04 -0.04 1.64 1.57 2jxhA14 LEU 44 HD13 -0.13 -0.07 -0.18 -0.04 0.93 0.51 2jxhA14 LEU 44 HD23 -0.92 -0.03 -0.17 -0.04 0.89 -0.26 2jxhA14 GLU 45 H -0.08 0.20 -0.62 -0.55 8.60 7.55 2jxhA14 GLU 45 HA -0.04 0.09 0.17 -0.75 4.29 3.75 2jxhA14 GLU 45 HB2 -0.02 0.17 -0.15 -0.04 2.09 2.05 2jxhA14 GLU 45 HB3 -0.02 -0.11 0.06 -0.04 1.99 1.88 2jxhA14 GLU 45 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.31 2jxhA14 GLU 45 HG3 -0.02 0.16 -0.23 -0.04 2.34 2.21