============================================================================= 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 4.143 6.481 -10.819 -99.200 -91.000 TRP 31 1.040 5.190 0.494 -13.772 -99.200 -91.000 TRP6 31 1.020 2.970 -0.142 -14.252 -99.200 -91.000 PHE 38 1.000 -3.700 -3.983 -9.010 -99.200 -91.000 TYR 40 0.840 -2.386 -6.240 1.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxhA13 MET 1 HA -0.02 -0.03 0.13 -0.75 4.52 3.85 2jxhA13 MET 1 HB2 0.17 -0.00 0.11 -0.04 2.15 2.39 2jxhA13 MET 1 HB3 0.19 0.00 0.03 -0.04 2.03 2.21 2jxhA13 MET 1 HG2 -0.09 -0.00 -0.01 -0.04 2.63 2.49 2jxhA13 MET 1 HG3 0.01 0.01 -0.17 -0.04 2.56 2.38 2jxhA13 MET 1 HE3 0.31 0.00 -0.01 -0.04 2.10 2.37 2jxhA13 ALA 2 H -0.10 0.30 0.04 -0.55 8.40 8.09 2jxhA13 ALA 2 HA -0.06 0.20 0.84 -0.75 4.34 4.57 2jxhA13 ALA 2 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.41 2jxhA13 THR 3 H -0.07 0.07 -0.45 -0.55 8.28 7.28 2jxhA13 THR 3 HA -0.04 0.03 0.33 -0.75 4.39 3.96 2jxhA13 THR 3 HB -0.03 0.00 0.09 -0.04 4.32 4.34 2jxhA13 THR 3 HG23 -0.06 0.02 -0.03 -0.04 1.22 1.11 2jxhA13 THR 4 H -0.03 0.10 0.15 -0.55 8.28 7.95 2jxhA13 THR 4 HA -0.02 0.22 0.85 -0.75 4.39 4.69 2jxhA13 THR 4 HB -0.01 -0.00 0.05 -0.04 4.32 4.32 2jxhA13 THR 4 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.13 2jxhA13 THR 5 H -0.01 0.14 0.10 -0.55 8.28 7.96 2jxhA13 THR 5 HA -0.02 0.08 0.57 -0.75 4.39 4.27 2jxhA13 THR 5 HB -0.00 -0.01 0.16 -0.04 4.32 4.42 2jxhA13 THR 5 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 2jxhA13 LEU 6 H -0.01 0.21 0.22 -0.55 8.37 8.24 2jxhA13 LEU 6 HA -0.00 0.17 0.86 -0.75 4.35 4.62 2jxhA13 LEU 6 HB2 -0.00 0.01 -0.05 -0.04 1.64 1.56 2jxhA13 LEU 6 HB3 -0.00 -0.00 0.05 -0.04 1.64 1.64 2jxhA13 LEU 6 HG -0.01 0.15 -0.22 -0.04 1.64 1.53 2jxhA13 LEU 6 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.85 2jxhA13 LEU 6 HD23 -0.01 0.04 -0.27 -0.04 0.89 0.61 2jxhA13 GLY 7 H -0.00 0.14 0.11 -0.55 8.43 8.13 2jxhA13 GLY 7 HA2 -0.00 0.06 0.56 -0.51 4.01 4.12 2jxhA13 GLY 7 HA3 -0.00 0.02 0.33 -0.51 4.01 3.85 2jxhA13 VAL 8 H -0.00 0.21 0.25 -0.55 8.24 8.15 2jxhA13 VAL 8 HA 0.00 0.19 0.87 -0.75 4.13 4.44 2jxhA13 VAL 8 HB -0.00 0.00 -0.00 -0.04 2.12 2.08 2jxhA13 VAL 8 HG13 -0.00 -0.03 -0.17 -0.04 0.97 0.73 2jxhA13 VAL 8 HG23 0.01 0.01 -0.25 -0.04 0.95 0.68 2jxhA13 LYS 9 H -0.00 0.19 0.10 -0.55 8.42 8.16 2jxhA13 LYS 9 HA -0.00 0.16 0.92 -0.75 4.32 4.64 2jxhA13 LYS 9 HB2 -0.01 0.01 0.17 -0.04 1.87 2.00 2jxhA13 LYS 9 HB3 -0.01 0.01 -0.01 -0.04 1.79 1.75 2jxhA13 LYS 9 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.41 2jxhA13 LYS 9 HG3 -0.00 0.04 -0.13 -0.04 1.46 1.33 2jxhA13 LYS 9 HD2 -0.00 -0.12 0.01 -0.04 1.69 1.54 2jxhA13 LYS 9 HD3 0.00 0.03 0.00 -0.04 1.68 1.67 2jxhA13 LYS 9 HE2 0.00 0.00 -0.06 -0.04 2.99 2.89 2jxhA13 LYS 9 HE3 0.00 -0.00 -0.22 -0.04 2.99 2.73 2jxhA13 LEU 10 H -0.01 0.27 0.14 -0.55 8.37 8.23 2jxhA13 LEU 10 HA -0.02 0.17 0.87 -0.75 4.35 4.63 2jxhA13 LEU 10 HB2 -0.01 0.03 -0.04 -0.04 1.64 1.58 2jxhA13 LEU 10 HB3 -0.01 0.02 -0.13 -0.04 1.64 1.48 2jxhA13 LEU 10 HG -0.01 0.07 -0.17 -0.04 1.64 1.49 2jxhA13 LEU 10 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.81 2jxhA13 LEU 10 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 2jxhA13 ASP 11 H -0.01 0.16 0.11 -0.55 8.40 8.11 2jxhA13 ASP 11 HA -0.01 0.17 0.73 -0.75 4.63 4.77 2jxhA13 ASP 11 HB2 -0.01 -0.01 0.15 -0.04 2.71 2.80 2jxhA13 ASP 11 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.66 2jxhA13 ASP 12 H -0.00 0.21 0.17 -0.55 8.40 8.23 2jxhA13 ASP 12 HA -0.00 0.09 0.33 -0.75 4.63 4.30 2jxhA13 ASP 12 HB2 -0.00 0.01 0.21 -0.04 2.71 2.88 2jxhA13 ASP 12 HB3 -0.00 0.03 0.03 -0.04 2.70 2.72 2jxhA13 PRO 13 HA -0.00 0.11 0.37 -0.51 4.44 4.41 2jxhA13 PRO 13 HB2 -0.00 0.08 -0.05 -0.04 2.28 2.27 2jxhA13 PRO 13 HB3 -0.00 0.08 0.09 -0.04 2.02 2.14 2jxhA13 PRO 13 HG2 -0.01 0.01 0.01 -0.04 2.03 2.00 2jxhA13 PRO 13 HG3 -0.00 0.11 0.05 -0.04 2.03 2.15 2jxhA13 PRO 13 HD2 -0.00 -0.03 0.02 -0.04 3.68 3.62 2jxhA13 PRO 13 HD3 -0.00 0.18 0.14 -0.04 3.65 3.93 2jxhA13 THR 14 H -0.01 0.11 -0.43 -0.55 8.28 7.41 2jxhA13 THR 14 HA -0.01 0.10 0.49 -0.75 4.39 4.22 2jxhA13 THR 14 HB -0.01 -0.07 0.10 -0.04 4.32 4.30 2jxhA13 THR 14 HG23 -0.02 0.05 -0.07 -0.04 1.22 1.14 2jxhA13 ARG 15 H -0.00 0.64 -0.13 -0.55 8.46 8.42 2jxhA13 ARG 15 HA -0.00 0.04 0.44 -0.75 4.34 4.06 2jxhA13 ARG 15 HB2 -0.00 0.02 0.02 -0.04 1.90 1.90 2jxhA13 ARG 15 HB3 0.00 0.12 0.08 -0.04 1.80 1.96 2jxhA13 ARG 15 HG2 0.01 -0.04 -0.10 -0.04 1.67 1.49 2jxhA13 ARG 15 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 2jxhA13 ARG 15 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 2jxhA13 ARG 15 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 2jxhA13 GLU 16 H 0.00 0.39 -0.23 -0.55 8.60 8.22 2jxhA13 GLU 16 HA 0.01 0.04 0.50 -0.75 4.29 4.08 2jxhA13 GLU 16 HB2 0.00 0.20 0.18 -0.04 2.09 2.43 2jxhA13 GLU 16 HB3 0.00 -0.02 0.04 -0.04 1.99 1.98 2jxhA13 GLU 16 HG2 0.01 -0.02 0.04 -0.04 2.34 2.32 2jxhA13 GLU 16 HG3 0.00 0.14 0.07 -0.04 2.34 2.51 2jxhA13 ARG 17 H -0.00 0.38 -0.26 -0.55 8.46 8.03 2jxhA13 ARG 17 HA 0.00 0.02 0.43 -0.75 4.34 4.04 2jxhA13 ARG 17 HB2 -0.00 0.05 0.18 -0.04 1.90 2.09 2jxhA13 ARG 17 HB3 -0.01 0.16 0.12 -0.04 1.80 2.04 2jxhA13 ARG 17 HG2 -0.00 -0.02 0.06 -0.04 1.67 1.67 2jxhA13 ARG 17 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.63 2jxhA13 ARG 17 HD2 -0.01 0.04 -0.22 -0.04 3.22 3.00 2jxhA13 ARG 17 HD3 -0.00 -0.10 -0.00 -0.04 3.22 3.08 2jxhA13 LEU 18 H 0.00 0.42 -0.36 -0.55 8.37 7.89 2jxhA13 LEU 18 HA 0.01 0.03 0.44 -0.75 4.35 4.07 2jxhA13 LEU 18 HB2 0.01 0.23 0.25 -0.04 1.64 2.08 2jxhA13 LEU 18 HB3 0.02 -0.07 -0.02 -0.04 1.64 1.52 2jxhA13 LEU 18 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 2jxhA13 LEU 18 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 2jxhA13 LEU 18 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 2jxhA13 LYS 19 H 0.01 0.41 -0.27 -0.55 8.42 8.02 2jxhA13 LYS 19 HA 0.03 -0.04 0.37 -0.75 4.32 3.93 2jxhA13 LYS 19 HB2 0.02 -0.02 0.17 -0.04 1.87 2.01 2jxhA13 LYS 19 HB3 0.02 0.20 0.18 -0.04 1.79 2.14 2jxhA13 LYS 19 HG2 0.02 -0.00 -0.08 -0.04 1.46 1.36 2jxhA13 LYS 19 HG3 0.03 -0.07 0.09 -0.04 1.46 1.48 2jxhA13 LYS 19 HD2 0.02 0.03 0.01 -0.04 1.69 1.70 2jxhA13 LYS 19 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2jxhA13 LYS 19 HE2 0.02 0.02 0.05 -0.04 2.99 3.04 2jxhA13 LYS 19 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 2jxhA13 ALA 20 H 0.01 0.39 -0.27 -0.55 8.40 7.99 2jxhA13 ALA 20 HA 0.01 0.02 0.47 -0.75 4.34 4.09 2jxhA13 ALA 20 HB3 0.00 0.05 0.12 -0.04 1.41 1.55 2jxhA13 ALA 21 H 0.01 0.49 -0.16 -0.55 8.40 8.20 2jxhA13 ALA 21 HA 0.00 0.05 0.51 -0.75 4.34 4.15 2jxhA13 ALA 21 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 2jxhA13 ALA 22 H 0.02 0.69 -0.12 -0.55 8.40 8.45 2jxhA13 ALA 22 HA 0.04 -0.02 0.44 -0.75 4.34 4.04 2jxhA13 ALA 22 HB3 0.06 0.08 -0.02 -0.04 1.41 1.49 2jxhA13 GLN 23 H 0.02 0.53 -0.20 -0.55 8.47 8.27 2jxhA13 GLN 23 HA 0.02 0.02 0.48 -0.75 4.36 4.12 2jxhA13 GLN 23 HB2 0.01 0.23 0.23 -0.04 2.15 2.57 2jxhA13 GLN 23 HB3 0.01 -0.05 0.05 -0.04 2.02 1.99 2jxhA13 GLN 23 HG2 0.02 0.24 0.11 -0.04 2.40 2.73 2jxhA13 GLN 23 HG3 0.01 -0.07 0.01 -0.04 2.39 2.30 2jxhA13 GLN 23 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 2jxhA13 GLN 23 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.60 2jxhA13 SER 24 H 0.01 0.41 -0.27 -0.55 8.46 8.06 2jxhA13 SER 24 HA -0.01 0.03 0.48 -0.75 4.49 4.24 2jxhA13 SER 24 HB2 -0.00 0.00 0.14 -0.04 3.95 4.05 2jxhA13 SER 24 HB3 -0.00 0.14 0.17 -0.04 3.93 4.20 2jxhA13 ILE 25 H -0.00 0.23 -0.55 -0.55 8.25 7.37 2jxhA13 ILE 25 HA -0.03 0.13 0.72 -0.75 4.18 4.25 2jxhA13 ILE 25 HB -0.00 0.15 0.06 -0.04 1.89 2.06 2jxhA13 ILE 25 HG12 -0.07 -0.03 0.05 -0.04 1.49 1.41 2jxhA13 ILE 25 HG13 -0.04 0.04 0.02 -0.04 1.21 1.19 2jxhA13 ILE 25 HG23 -0.00 0.02 -0.08 -0.04 0.93 0.82 2jxhA13 ILE 25 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.73 2jxhA13 ASP 26 H -0.01 0.15 -0.59 -0.55 8.40 7.40 2jxhA13 ASP 26 HA -0.01 0.04 0.34 -0.75 4.63 4.25 2jxhA13 ASP 26 HB2 -0.03 0.02 -0.19 -0.04 2.71 2.48 2jxhA13 ASP 26 HB3 -0.05 0.08 0.13 -0.04 2.70 2.81 2jxhA13 ARG 27 H 0.01 0.76 -0.01 -0.55 8.46 8.67 2jxhA13 ARG 27 HA 0.03 0.14 0.76 -0.75 4.34 4.52 2jxhA13 ARG 27 HB2 0.00 -0.02 -0.12 -0.04 1.90 1.72 2jxhA13 ARG 27 HB3 0.10 -0.16 0.10 -0.04 1.80 1.80 2jxhA13 ARG 27 HG2 -0.27 -0.01 0.06 -0.04 1.67 1.41 2jxhA13 ARG 27 HG3 -0.18 0.28 -0.51 -0.04 1.67 1.21 2jxhA13 ARG 27 HD2 -1.49 -0.10 -0.01 -0.04 3.22 1.57 2jxhA13 ARG 27 HD3 -0.66 0.02 -0.03 -0.04 3.22 2.51 2jxhA13 THR 28 H 0.27 0.13 0.14 -0.55 8.28 8.28 2jxhA13 THR 28 HA 0.11 0.21 0.51 -0.75 4.39 4.47 2jxhA13 THR 28 HB 0.12 0.11 0.12 -0.04 4.32 4.63 2jxhA13 THR 28 HG23 0.30 0.00 0.12 -0.04 1.22 1.60 2jxhA13 PRO 29 HA 0.09 0.10 0.32 -0.51 4.44 4.43 2jxhA13 PRO 29 HB2 0.06 0.05 -0.06 -0.04 2.28 2.29 2jxhA13 PRO 29 HB3 0.05 0.07 0.08 -0.04 2.02 2.18 2jxhA13 PRO 29 HG2 0.07 0.01 0.08 -0.04 2.03 2.16 2jxhA13 PRO 29 HG3 0.05 0.10 0.09 -0.04 2.03 2.23 2jxhA13 PRO 29 HD2 0.08 0.09 0.26 -0.04 3.68 4.07 2jxhA13 PRO 29 HD3 0.07 0.23 0.21 -0.04 3.65 4.12 2jxhA13 HIS 30 H 0.17 0.11 -0.42 -0.55 8.41 7.73 2jxhA13 HIS 30 HA -0.01 0.09 0.37 -0.75 4.63 4.33 2jxhA13 HIS 30 HB2 -0.04 0.02 0.06 -0.04 3.26 3.26 2jxhA13 HIS 30 HB3 -0.07 -0.02 0.03 -0.04 3.20 3.09 2jxhA13 HIS 30 HD2 -0.53 0.01 -0.19 -0.04 6.97 6.22 2jxhA13 HIS 30 HE1 -0.10 0.02 -0.04 -0.04 7.75 7.59 2jxhA13 TRP 31 H 0.30 0.22 -0.23 -0.55 7.97 7.71 2jxhA13 TRP 31 HA 0.05 0.10 0.43 -0.75 4.62 4.45 2jxhA13 TRP 31 HB2 0.06 0.09 0.14 -0.04 3.23 3.48 2jxhA13 TRP 31 HB3 0.05 0.06 -0.09 -0.04 3.23 3.20 2jxhA13 TRP 31 HD1 0.06 -0.13 0.09 -0.04 7.22 7.20 2jxhA13 TRP 31 HE1 0.05 0.01 0.03 -0.04 10.20 10.25 2jxhA13 TRP 31 HE3 0.07 -0.07 0.05 -0.04 7.59 7.60 2jxhA13 TRP 31 HZ2 0.05 0.00 0.01 -0.04 7.44 7.46 2jxhA13 TRP 31 HZ3 0.09 0.01 0.02 -0.04 7.13 7.20 2jxhA13 TRP 31 HH2 0.05 0.02 0.01 -0.04 7.19 7.23 2jxhA13 LEU 32 H 0.25 0.42 -0.16 -0.55 8.37 8.34 2jxhA13 LEU 32 HA 0.14 0.04 0.35 -0.75 4.35 4.13 2jxhA13 LEU 32 HB2 0.09 0.06 -0.03 -0.04 1.64 1.72 2jxhA13 LEU 32 HB3 0.08 0.02 -0.02 -0.04 1.64 1.68 2jxhA13 LEU 32 HG 0.04 -0.06 -0.21 -0.04 1.64 1.38 2jxhA13 LEU 32 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.86 2jxhA13 LEU 32 HD23 0.03 -0.04 -0.09 -0.04 0.89 0.75 2jxhA13 ILE 33 H 0.05 0.71 -0.26 -0.55 8.25 8.21 2jxhA13 ILE 33 HA 0.02 0.00 0.42 -0.75 4.18 3.87 2jxhA13 ILE 33 HB -0.08 0.09 0.15 -0.04 1.89 2.01 2jxhA13 ILE 33 HG12 0.00 -0.06 0.01 -0.04 1.49 1.40 2jxhA13 ILE 33 HG13 0.02 0.17 0.06 -0.04 1.21 1.42 2jxhA13 ILE 33 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.73 2jxhA13 ILE 33 HD13 0.00 -0.03 -0.10 -0.04 0.88 0.71 2jxhA13 LYS 34 H -0.04 0.43 -0.20 -0.55 8.42 8.06 2jxhA13 LYS 34 HA 0.02 -0.00 0.32 -0.75 4.32 3.91 2jxhA13 LYS 34 HB2 0.06 0.17 0.20 -0.04 1.87 2.26 2jxhA13 LYS 34 HB3 0.05 -0.05 0.02 -0.04 1.79 1.77 2jxhA13 LYS 34 HG2 -0.19 -0.06 -0.03 -0.04 1.46 1.14 2jxhA13 LYS 34 HG3 -0.32 0.01 0.09 -0.04 1.46 1.19 2jxhA13 LYS 34 HD2 -0.67 -0.06 -0.05 -0.04 1.69 0.86 2jxhA13 LYS 34 HD3 -0.51 0.01 -0.04 -0.04 1.68 1.10 2jxhA13 LYS 34 HE2 -0.19 -0.08 -0.05 -0.04 2.99 2.62 2jxhA13 LYS 34 HE3 -0.41 -0.01 0.01 -0.04 2.99 2.54 2jxhA13 GLN 35 H 0.20 0.66 -0.10 -0.55 8.47 8.68 2jxhA13 GLN 35 HA 0.24 0.02 0.52 -0.75 4.36 4.38 2jxhA13 GLN 35 HB2 0.14 -0.02 0.13 -0.04 2.15 2.36 2jxhA13 GLN 35 HB3 0.03 -0.03 -0.01 -0.04 2.02 1.97 2jxhA13 GLN 35 HG2 0.51 0.04 0.05 -0.04 2.40 2.95 2jxhA13 GLN 35 HG3 0.26 -0.03 -0.10 -0.04 2.39 2.49 2jxhA13 GLN 35 HE21 0.24 0.00 -0.01 -0.04 6.97 7.16 2jxhA13 GLN 35 HE22 0.22 0.00 -0.02 -0.04 7.69 7.85 2jxhA13 ALA 36 H 0.07 1.01 0.09 -0.55 8.40 9.02 2jxhA13 ALA 36 HA 0.02 -0.03 0.21 -0.75 4.34 3.79 2jxhA13 ALA 36 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 2jxhA13 ILE 37 H 0.08 0.43 -0.44 -0.55 8.25 7.77 2jxhA13 ILE 37 HA 0.12 0.10 0.67 -0.75 4.18 4.31 2jxhA13 ILE 37 HB 0.05 0.01 0.08 -0.04 1.89 1.99 2jxhA13 ILE 37 HG12 0.07 -0.02 -0.01 -0.04 1.49 1.49 2jxhA13 ILE 37 HG13 0.13 -0.01 -0.07 -0.04 1.21 1.21 2jxhA13 ILE 37 HG23 0.11 0.06 0.08 -0.04 0.93 1.13 2jxhA13 ILE 37 HD13 0.07 -0.01 0.03 -0.04 0.88 0.92 2jxhA13 PHE 38 H 0.22 0.49 0.12 -0.55 8.34 8.62 2jxhA13 PHE 38 HA 0.04 0.05 0.56 -0.75 4.62 4.52 2jxhA13 PHE 38 HB2 0.03 -0.03 0.14 -0.04 3.15 3.25 2jxhA13 PHE 38 HB3 0.04 0.23 0.26 -0.04 3.06 3.56 2jxhA13 PHE 38 HD2 0.05 0.02 -0.02 -0.04 7.28 7.29 2jxhA13 PHE 38 HE2 0.07 -0.02 -0.04 -0.04 7.38 7.35 2jxhA13 PHE 38 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.29 2jxhA13 ASN 39 H -0.28 0.99 0.16 -0.55 8.53 8.86 2jxhA13 ASN 39 HA -0.68 0.01 0.49 -0.75 4.76 3.83 2jxhA13 ASN 39 HB2 -0.42 -0.06 0.05 -0.04 2.88 2.41 2jxhA13 ASN 39 HB3 -0.15 0.06 -0.30 -0.04 2.79 2.36 2jxhA13 ASN 39 HD21 -0.08 -0.01 -0.16 -0.04 7.03 6.74 2jxhA13 ASN 39 HD22 -0.08 0.02 -0.07 -0.04 7.74 7.56 2jxhA13 TYR 40 H 0.05 0.26 -0.73 -0.55 8.29 7.32 2jxhA13 TYR 40 HA -0.06 0.01 0.55 -0.75 4.56 4.31 2jxhA13 TYR 40 HB2 -0.02 0.13 0.24 -0.04 3.06 3.37 2jxhA13 TYR 40 HB3 -0.01 0.24 0.26 -0.04 2.98 3.43 2jxhA13 TYR 40 HD2 -0.01 0.02 0.04 -0.04 7.15 7.16 2jxhA13 TYR 40 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.78 2jxhA13 LEU 41 H -0.02 0.35 -0.33 -0.55 8.37 7.82 2jxhA13 LEU 41 HA -0.33 0.02 0.38 -0.75 4.35 3.66 2jxhA13 LEU 41 HB2 0.05 0.25 0.22 -0.04 1.64 2.13 2jxhA13 LEU 41 HB3 -0.02 -0.07 0.06 -0.04 1.64 1.57 2jxhA13 LEU 41 HG 0.09 0.27 0.23 -0.04 1.64 2.18 2jxhA13 LEU 41 HD13 0.09 -0.02 0.04 -0.04 0.93 0.99 2jxhA13 LEU 41 HD23 -0.05 -0.03 -0.00 -0.04 0.89 0.76 2jxhA13 GLU 42 H -0.15 0.42 -0.11 -0.55 8.60 8.22 2jxhA13 GLU 42 HA -0.05 0.03 0.46 -0.75 4.29 3.97 2jxhA13 GLU 42 HB2 -0.11 0.00 0.10 -0.04 2.09 2.03 2jxhA13 GLU 42 HB3 -0.23 0.04 0.14 -0.04 1.99 1.90 2jxhA13 GLU 42 HG2 -0.06 0.04 -0.14 -0.04 2.34 2.13 2jxhA13 GLU 42 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.31 2jxhA13 LYS 43 H -0.12 0.77 -0.17 -0.55 8.42 8.35 2jxhA13 LYS 43 HA -0.05 -0.00 0.41 -0.75 4.32 3.92 2jxhA13 LYS 43 HB2 -0.03 0.10 0.12 -0.04 1.87 2.01 2jxhA13 LYS 43 HB3 0.01 0.03 0.15 -0.04 1.79 1.94 2jxhA13 LYS 43 HG2 0.03 -0.06 -0.03 -0.04 1.46 1.36 2jxhA13 LYS 43 HG3 0.00 -0.00 -0.08 -0.04 1.46 1.34 2jxhA13 LYS 43 HD2 -0.02 0.01 0.04 -0.04 1.69 1.67 2jxhA13 LYS 43 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.59 2jxhA13 LYS 43 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2jxhA13 LYS 43 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2jxhA13 LEU 44 H -0.20 0.63 -0.15 -0.55 8.37 8.11 2jxhA13 LEU 44 HA -0.06 0.05 0.59 -0.75 4.35 4.17 2jxhA13 LEU 44 HB2 -0.14 -0.08 0.10 -0.04 1.64 1.48 2jxhA13 LEU 44 HB3 -0.39 0.02 0.11 -0.04 1.64 1.33 2jxhA13 LEU 44 HG -0.27 0.22 -0.01 -0.04 1.64 1.54 2jxhA13 LEU 44 HD13 -0.13 -0.03 -0.16 -0.04 0.93 0.57 2jxhA13 LEU 44 HD23 -0.86 0.00 -0.10 -0.04 0.89 -0.11 2jxhA13 GLU 45 H -0.11 0.15 -0.71 -0.55 8.60 7.39 2jxhA13 GLU 45 HA -0.05 0.06 0.18 -0.75 4.29 3.73 2jxhA13 GLU 45 HB2 -0.04 0.16 -0.22 -0.04 2.09 1.94 2jxhA13 GLU 45 HB3 -0.03 -0.11 0.05 -0.04 1.99 1.87 2jxhA13 GLU 45 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.30 2jxhA13 GLU 45 HG3 -0.04 0.17 -0.25 -0.04 2.34 2.18