============================================================================= 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 -3.585 6.640 10.836 -99.200 -91.000 TRP 31 1.040 -2.972 -1.031 12.559 -99.200 -91.000 TRP6 31 1.020 -1.570 -0.484 14.372 -99.200 -91.000 PHE 38 1.000 4.771 -1.027 7.857 -99.200 -91.000 TYR 40 0.840 3.822 -5.414 -2.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxhA4 MET 1 HA -0.19 -0.10 0.22 -0.75 4.52 3.69 2jxhA4 MET 1 HB2 -0.52 0.01 0.11 -0.04 2.15 1.72 2jxhA4 MET 1 HB3 -0.56 -0.06 -0.02 -0.04 2.03 1.34 2jxhA4 MET 1 HG2 -1.52 -0.00 0.01 -0.04 2.63 1.07 2jxhA4 MET 1 HG3 -0.57 0.03 0.02 -0.04 2.56 2.00 2jxhA4 MET 1 HE3 -0.59 0.01 -0.08 -0.04 2.10 1.40 2jxhA4 ALA 2 H 0.01 0.12 0.04 -0.55 8.40 8.02 2jxhA4 ALA 2 HA -0.03 0.25 0.86 -0.75 4.34 4.67 2jxhA4 ALA 2 HB3 0.01 0.00 0.07 -0.04 1.41 1.44 2jxhA4 THR 3 H -0.04 0.07 -0.29 -0.55 8.28 7.48 2jxhA4 THR 3 HA 0.04 0.04 0.39 -0.75 4.39 4.11 2jxhA4 THR 3 HB 0.13 0.00 0.08 -0.04 4.32 4.49 2jxhA4 THR 3 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 2jxhA4 THR 4 H 0.02 0.09 0.16 -0.55 8.28 8.00 2jxhA4 THR 4 HA 0.02 0.23 0.84 -0.75 4.39 4.72 2jxhA4 THR 4 HB 0.01 -0.02 0.05 -0.04 4.32 4.33 2jxhA4 THR 4 HG23 0.01 0.03 -0.06 -0.04 1.22 1.16 2jxhA4 THR 5 H 0.02 0.15 0.09 -0.55 8.28 8.00 2jxhA4 THR 5 HA 0.02 0.11 0.64 -0.75 4.39 4.40 2jxhA4 THR 5 HB 0.02 -0.01 0.18 -0.04 4.32 4.47 2jxhA4 THR 5 HG23 0.03 0.01 -0.10 -0.04 1.22 1.11 2jxhA4 LEU 6 H 0.01 0.24 0.21 -0.55 8.37 8.27 2jxhA4 LEU 6 HA 0.00 0.17 0.85 -0.75 4.35 4.62 2jxhA4 LEU 6 HB2 -0.00 0.02 -0.04 -0.04 1.64 1.58 2jxhA4 LEU 6 HB3 -0.00 0.00 0.05 -0.04 1.64 1.65 2jxhA4 LEU 6 HG 0.00 0.10 -0.23 -0.04 1.64 1.47 2jxhA4 LEU 6 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.85 2jxhA4 LEU 6 HD23 0.00 0.03 -0.27 -0.04 0.89 0.62 2jxhA4 GLY 7 H -0.00 0.13 0.12 -0.55 8.43 8.13 2jxhA4 GLY 7 HA2 -0.00 0.06 0.55 -0.51 4.01 4.11 2jxhA4 GLY 7 HA3 -0.00 0.02 0.33 -0.51 4.01 3.85 2jxhA4 VAL 8 H -0.00 0.21 0.25 -0.55 8.24 8.15 2jxhA4 VAL 8 HA -0.02 0.19 0.84 -0.75 4.13 4.39 2jxhA4 VAL 8 HB -0.01 0.01 -0.00 -0.04 2.12 2.07 2jxhA4 VAL 8 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.82 2jxhA4 VAL 8 HG23 -0.01 0.02 -0.25 -0.04 0.95 0.66 2jxhA4 LYS 9 H -0.02 0.18 0.12 -0.55 8.42 8.14 2jxhA4 LYS 9 HA -0.01 0.15 0.87 -0.75 4.32 4.58 2jxhA4 LYS 9 HB2 -0.03 0.01 0.17 -0.04 1.87 1.98 2jxhA4 LYS 9 HB3 -0.02 0.00 -0.01 -0.04 1.79 1.72 2jxhA4 LYS 9 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 2jxhA4 LYS 9 HG3 -0.01 0.04 -0.09 -0.04 1.46 1.36 2jxhA4 LYS 9 HD2 -0.02 -0.07 0.04 -0.04 1.69 1.60 2jxhA4 LYS 9 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.64 2jxhA4 LYS 9 HE2 -0.01 0.01 -0.11 -0.04 2.99 2.84 2jxhA4 LYS 9 HE3 -0.01 -0.00 -0.43 -0.04 2.99 2.51 2jxhA4 LEU 10 H -0.01 0.28 0.16 -0.55 8.37 8.26 2jxhA4 LEU 10 HA -0.01 0.12 0.86 -0.75 4.35 4.57 2jxhA4 LEU 10 HB2 -0.00 0.02 0.02 -0.04 1.64 1.64 2jxhA4 LEU 10 HB3 -0.00 0.03 -0.06 -0.04 1.64 1.57 2jxhA4 LEU 10 HG -0.01 0.03 -0.38 -0.04 1.64 1.23 2jxhA4 LEU 10 HD13 0.00 0.01 -0.08 -0.04 0.93 0.81 2jxhA4 LEU 10 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 2jxhA4 ASP 11 H -0.01 0.12 0.14 -0.55 8.40 8.10 2jxhA4 ASP 11 HA -0.00 0.23 0.76 -0.75 4.63 4.86 2jxhA4 ASP 11 HB2 -0.01 0.09 0.09 -0.04 2.71 2.85 2jxhA4 ASP 11 HB3 -0.01 -0.20 0.03 -0.04 2.70 2.49 2jxhA4 ASP 12 H -0.00 0.21 0.17 -0.55 8.40 8.23 2jxhA4 ASP 12 HA 0.00 0.10 0.44 -0.75 4.63 4.43 2jxhA4 ASP 12 HB2 0.00 0.01 0.21 -0.04 2.71 2.89 2jxhA4 ASP 12 HB3 0.00 0.04 0.02 -0.04 2.70 2.72 2jxhA4 PRO 13 HA 0.00 0.11 0.38 -0.51 4.44 4.42 2jxhA4 PRO 13 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.23 2jxhA4 PRO 13 HB3 0.00 0.10 0.06 -0.04 2.02 2.14 2jxhA4 PRO 13 HG2 -0.00 0.08 0.06 -0.04 2.03 2.13 2jxhA4 PRO 13 HG3 0.00 0.10 0.07 -0.04 2.03 2.17 2jxhA4 PRO 13 HD2 -0.00 -0.04 0.11 -0.04 3.68 3.70 2jxhA4 PRO 13 HD3 0.00 0.17 0.16 -0.04 3.65 3.93 2jxhA4 THR 14 H -0.00 0.06 -0.52 -0.55 8.28 7.28 2jxhA4 THR 14 HA 0.00 0.11 0.48 -0.75 4.39 4.23 2jxhA4 THR 14 HB -0.01 0.08 0.07 -0.04 4.32 4.42 2jxhA4 THR 14 HG23 -0.01 -0.00 0.04 -0.04 1.22 1.20 2jxhA4 ARG 15 H 0.00 0.58 -0.07 -0.55 8.46 8.42 2jxhA4 ARG 15 HA 0.01 0.03 0.36 -0.75 4.34 3.99 2jxhA4 ARG 15 HB2 0.01 0.05 0.07 -0.04 1.90 1.98 2jxhA4 ARG 15 HB3 0.01 0.08 0.17 -0.04 1.80 2.02 2jxhA4 ARG 15 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 2jxhA4 ARG 15 HG3 0.02 -0.03 -0.11 -0.04 1.67 1.51 2jxhA4 ARG 15 HD2 0.02 -0.03 0.04 -0.04 3.22 3.21 2jxhA4 ARG 15 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2jxhA4 GLU 16 H 0.01 0.61 -0.11 -0.55 8.60 8.56 2jxhA4 GLU 16 HA 0.01 0.05 0.50 -0.75 4.29 4.10 2jxhA4 GLU 16 HB2 0.01 0.08 0.12 -0.04 2.09 2.25 2jxhA4 GLU 16 HB3 0.01 -0.01 0.02 -0.04 1.99 1.98 2jxhA4 GLU 16 HG2 0.01 0.09 0.02 -0.04 2.34 2.42 2jxhA4 GLU 16 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.27 2jxhA4 ARG 17 H 0.01 0.51 -0.19 -0.55 8.46 8.23 2jxhA4 ARG 17 HA 0.01 0.02 0.46 -0.75 4.34 4.08 2jxhA4 ARG 17 HB2 0.01 0.07 0.14 -0.04 1.90 2.08 2jxhA4 ARG 17 HB3 0.01 0.04 0.20 -0.04 1.80 2.01 2jxhA4 ARG 17 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.60 2jxhA4 ARG 17 HG3 0.01 -0.02 -0.15 -0.04 1.67 1.48 2jxhA4 ARG 17 HD2 0.01 -0.05 0.09 -0.04 3.22 3.23 2jxhA4 ARG 17 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2jxhA4 LEU 18 H 0.01 0.71 -0.21 -0.55 8.37 8.34 2jxhA4 LEU 18 HA 0.03 0.03 0.46 -0.75 4.35 4.12 2jxhA4 LEU 18 HB2 0.02 0.15 0.20 -0.04 1.64 1.97 2jxhA4 LEU 18 HB3 0.03 -0.04 -0.06 -0.04 1.64 1.52 2jxhA4 LEU 18 HG 0.02 -0.02 -0.00 -0.04 1.64 1.60 2jxhA4 LEU 18 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.79 2jxhA4 LEU 18 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 2jxhA4 LYS 19 H 0.02 0.42 -0.25 -0.55 8.42 8.06 2jxhA4 LYS 19 HA 0.04 -0.01 0.49 -0.75 4.32 4.09 2jxhA4 LYS 19 HB2 0.02 0.01 0.17 -0.04 1.87 2.03 2jxhA4 LYS 19 HB3 0.02 0.18 0.20 -0.04 1.79 2.15 2jxhA4 LYS 19 HG2 0.02 0.00 -0.13 -0.04 1.46 1.31 2jxhA4 LYS 19 HG3 0.03 -0.05 0.09 -0.04 1.46 1.48 2jxhA4 LYS 19 HD2 0.02 0.02 0.03 -0.04 1.69 1.71 2jxhA4 LYS 19 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2jxhA4 LYS 19 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 2jxhA4 LYS 19 HE3 0.02 -0.03 0.03 -0.04 2.99 2.98 2jxhA4 ALA 20 H 0.02 0.52 -0.18 -0.55 8.40 8.22 2jxhA4 ALA 20 HA 0.02 0.02 0.48 -0.75 4.34 4.10 2jxhA4 ALA 20 HB3 0.01 0.05 0.12 -0.04 1.41 1.56 2jxhA4 ALA 21 H 0.03 0.55 -0.21 -0.55 8.40 8.22 2jxhA4 ALA 21 HA 0.03 0.03 0.47 -0.75 4.34 4.12 2jxhA4 ALA 21 HB3 0.04 0.04 0.09 -0.04 1.41 1.53 2jxhA4 ALA 22 H 0.04 0.62 -0.23 -0.55 8.40 8.29 2jxhA4 ALA 22 HA 0.07 -0.03 0.39 -0.75 4.34 4.02 2jxhA4 ALA 22 HB3 0.06 0.11 0.03 -0.04 1.41 1.56 2jxhA4 GLN 23 H 0.03 0.47 -0.24 -0.55 8.47 8.18 2jxhA4 GLN 23 HA 0.01 0.02 0.46 -0.75 4.36 4.10 2jxhA4 GLN 23 HB2 0.02 0.16 0.22 -0.04 2.15 2.50 2jxhA4 GLN 23 HB3 0.01 -0.05 0.05 -0.04 2.02 2.00 2jxhA4 GLN 23 HG2 0.02 0.26 0.12 -0.04 2.40 2.76 2jxhA4 GLN 23 HG3 0.01 -0.07 0.01 -0.04 2.39 2.29 2jxhA4 GLN 23 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2jxhA4 GLN 23 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.59 2jxhA4 SER 24 H 0.02 0.56 -0.12 -0.55 8.46 8.37 2jxhA4 SER 24 HA 0.01 0.05 0.53 -0.75 4.49 4.32 2jxhA4 SER 24 HB2 0.02 -0.05 0.10 -0.04 3.95 3.98 2jxhA4 SER 24 HB3 0.02 -0.02 0.11 -0.04 3.93 4.00 2jxhA4 ILE 25 H 0.03 0.24 -0.60 -0.55 8.25 7.37 2jxhA4 ILE 25 HA 0.02 0.16 0.81 -0.75 4.18 4.42 2jxhA4 ILE 25 HB 0.06 0.20 0.05 -0.04 1.89 2.16 2jxhA4 ILE 25 HG12 0.05 0.02 -0.02 -0.04 1.49 1.49 2jxhA4 ILE 25 HG13 0.09 -0.07 -0.04 -0.04 1.21 1.15 2jxhA4 ILE 25 HG23 0.08 -0.02 -0.11 -0.04 0.93 0.84 2jxhA4 ILE 25 HD13 0.04 -0.00 0.05 -0.04 0.88 0.93 2jxhA4 ASP 26 H 0.01 0.13 -0.44 -0.55 8.40 7.54 2jxhA4 ASP 26 HA -0.01 0.02 0.34 -0.75 4.63 4.22 2jxhA4 ASP 26 HB2 -0.03 0.15 -0.12 -0.04 2.71 2.67 2jxhA4 ASP 26 HB3 -0.04 -0.10 0.21 -0.04 2.70 2.73 2jxhA4 ARG 27 H 0.01 0.80 0.05 -0.55 8.46 8.76 2jxhA4 ARG 27 HA -0.09 0.16 0.83 -0.75 4.34 4.49 2jxhA4 ARG 27 HB2 0.07 -0.02 -0.13 -0.04 1.90 1.78 2jxhA4 ARG 27 HB3 -0.11 -0.16 0.05 -0.04 1.80 1.54 2jxhA4 ARG 27 HG2 -0.31 0.02 -0.08 -0.04 1.67 1.27 2jxhA4 ARG 27 HG3 -0.09 0.34 -0.60 -0.04 1.67 1.27 2jxhA4 ARG 27 HD2 0.10 -0.05 -0.12 -0.04 3.22 3.11 2jxhA4 ARG 27 HD3 -0.98 -0.09 -0.06 -0.04 3.22 2.04 2jxhA4 THR 28 H 0.01 0.13 0.14 -0.55 8.28 8.01 2jxhA4 THR 28 HA 0.05 0.22 0.53 -0.75 4.39 4.44 2jxhA4 THR 28 HB 0.05 0.11 0.12 -0.04 4.32 4.56 2jxhA4 THR 28 HG23 0.16 -0.06 0.12 -0.04 1.22 1.40 2jxhA4 PRO 29 HA 0.08 0.13 0.33 -0.51 4.44 4.47 2jxhA4 PRO 29 HB2 0.09 -0.01 0.06 -0.04 2.28 2.37 2jxhA4 PRO 29 HB3 0.06 0.07 0.06 -0.04 2.02 2.17 2jxhA4 PRO 29 HG2 0.05 0.06 0.10 -0.04 2.03 2.20 2jxhA4 PRO 29 HG3 0.05 0.09 0.14 -0.04 2.03 2.26 2jxhA4 PRO 29 HD2 0.07 0.08 0.24 -0.04 3.68 4.02 2jxhA4 PRO 29 HD3 0.05 0.27 0.25 -0.04 3.65 4.18 2jxhA4 HIS 30 H 0.19 0.13 -0.26 -0.55 8.41 7.93 2jxhA4 HIS 30 HA 0.04 0.10 0.40 -0.75 4.63 4.42 2jxhA4 HIS 30 HB2 0.05 0.03 0.07 -0.04 3.26 3.37 2jxhA4 HIS 30 HB3 0.10 -0.03 0.06 -0.04 3.20 3.28 2jxhA4 HIS 30 HD2 0.02 -0.01 0.00 -0.04 6.97 6.93 2jxhA4 HIS 30 HE1 -0.00 0.06 -0.06 -0.04 7.75 7.70 2jxhA4 TRP 31 H 0.31 0.12 -0.16 -0.55 7.97 7.70 2jxhA4 TRP 31 HA -0.13 0.09 0.47 -0.75 4.62 4.29 2jxhA4 TRP 31 HB2 0.02 -0.01 0.12 -0.04 3.23 3.31 2jxhA4 TRP 31 HB3 -0.00 0.06 0.10 -0.04 3.23 3.34 2jxhA4 TRP 31 HD1 -0.03 0.01 -0.39 -0.04 7.22 6.77 2jxhA4 TRP 31 HE1 -0.06 0.04 -0.05 -0.04 10.20 10.10 2jxhA4 TRP 31 HE3 0.00 -0.05 0.02 -0.04 7.59 7.53 2jxhA4 TRP 31 HZ2 -0.08 0.03 -0.01 -0.04 7.44 7.34 2jxhA4 TRP 31 HZ3 -0.02 0.02 0.02 -0.04 7.13 7.10 2jxhA4 TRP 31 HH2 -0.06 0.04 0.01 -0.04 7.19 7.14 2jxhA4 LEU 32 H 0.22 0.64 -0.24 -0.55 8.37 8.45 2jxhA4 LEU 32 HA 0.19 0.04 0.26 -0.75 4.35 4.10 2jxhA4 LEU 32 HB2 0.13 0.04 -0.15 -0.04 1.64 1.62 2jxhA4 LEU 32 HB3 0.09 0.06 0.03 -0.04 1.64 1.77 2jxhA4 LEU 32 HG 0.07 0.06 -0.09 -0.04 1.64 1.63 2jxhA4 LEU 32 HD13 0.04 -0.05 -0.26 -0.04 0.93 0.62 2jxhA4 LEU 32 HD23 0.09 -0.02 -0.15 -0.04 0.89 0.76 2jxhA4 ILE 33 H 0.00 0.57 -0.30 -0.55 8.25 7.97 2jxhA4 ILE 33 HA -0.00 -0.01 0.39 -0.75 4.18 3.80 2jxhA4 ILE 33 HB -0.11 0.18 0.17 -0.04 1.89 2.09 2jxhA4 ILE 33 HG12 0.01 -0.07 0.01 -0.04 1.49 1.40 2jxhA4 ILE 33 HG13 0.02 0.34 0.09 -0.04 1.21 1.62 2jxhA4 ILE 33 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 2jxhA4 ILE 33 HD13 0.04 -0.03 -0.05 -0.04 0.88 0.80 2jxhA4 LYS 34 H -0.23 0.41 -0.22 -0.55 8.42 7.82 2jxhA4 LYS 34 HA -0.07 0.01 0.44 -0.75 4.32 3.95 2jxhA4 LYS 34 HB2 -0.76 0.12 0.14 -0.04 1.87 1.34 2jxhA4 LYS 34 HB3 -0.50 -0.05 0.05 -0.04 1.79 1.25 2jxhA4 LYS 34 HG2 -0.36 -0.06 0.02 -0.04 1.46 1.01 2jxhA4 LYS 34 HG3 -0.54 0.22 0.17 -0.04 1.46 1.26 2jxhA4 LYS 34 HD2 -0.37 -0.03 -0.04 -0.04 1.69 1.20 2jxhA4 LYS 34 HD3 -0.44 -0.02 -0.06 -0.04 1.68 1.11 2jxhA4 LYS 34 HE2 -0.72 -0.08 0.01 -0.04 2.99 2.16 2jxhA4 LYS 34 HE3 -1.07 0.02 0.01 -0.04 2.99 1.91 2jxhA4 GLN 35 H -0.25 0.81 -0.03 -0.55 8.47 8.46 2jxhA4 GLN 35 HA -0.07 0.01 0.33 -0.75 4.36 3.87 2jxhA4 GLN 35 HB2 0.13 -0.00 0.01 -0.04 2.15 2.26 2jxhA4 GLN 35 HB3 0.13 -0.00 0.11 -0.04 2.02 2.21 2jxhA4 GLN 35 HG2 0.19 0.02 -0.10 -0.04 2.40 2.47 2jxhA4 GLN 35 HG3 0.11 -0.02 -0.39 -0.04 2.39 2.06 2jxhA4 GLN 35 HE21 0.12 0.03 -0.06 -0.04 6.97 7.02 2jxhA4 GLN 35 HE22 0.12 0.01 -0.04 -0.04 7.69 7.74 2jxhA4 ALA 36 H 0.03 0.92 -0.16 -0.55 8.40 8.65 2jxhA4 ALA 36 HA 0.07 0.02 0.38 -0.75 4.34 4.06 2jxhA4 ALA 36 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 2jxhA4 ILE 37 H 0.07 0.54 -0.05 -0.55 8.25 8.25 2jxhA4 ILE 37 HA 0.07 0.04 0.51 -0.75 4.18 4.05 2jxhA4 ILE 37 HB 0.02 0.02 0.14 -0.04 1.89 2.03 2jxhA4 ILE 37 HG12 -0.02 -0.00 0.01 -0.04 1.49 1.43 2jxhA4 ILE 37 HG13 -0.01 -0.02 -0.01 -0.04 1.21 1.12 2jxhA4 ILE 37 HG23 0.09 0.06 0.07 -0.04 0.93 1.11 2jxhA4 ILE 37 HD13 -0.01 -0.01 0.05 -0.04 0.88 0.86 2jxhA4 PHE 38 H 0.27 0.54 -0.21 -0.55 8.34 8.39 2jxhA4 PHE 38 HA -0.01 0.01 0.51 -0.75 4.62 4.37 2jxhA4 PHE 38 HB2 -0.07 0.19 0.17 -0.04 3.15 3.39 2jxhA4 PHE 38 HB3 -0.03 -0.04 -0.01 -0.04 3.06 2.94 2jxhA4 PHE 38 HD2 -0.08 0.14 0.08 -0.04 7.28 7.38 2jxhA4 PHE 38 HE2 -0.08 -0.02 0.01 -0.04 7.38 7.25 2jxhA4 PHE 38 HZ -0.08 -0.09 0.01 -0.04 7.32 7.13 2jxhA4 ASN 39 H 0.15 0.50 -0.32 -0.55 8.53 8.32 2jxhA4 ASN 39 HA 0.09 -0.02 0.47 -0.75 4.76 4.54 2jxhA4 ASN 39 HB2 0.10 0.13 0.27 -0.04 2.88 3.34 2jxhA4 ASN 39 HB3 0.09 -0.07 -0.05 -0.04 2.79 2.72 2jxhA4 ASN 39 HD21 0.09 -0.02 -0.11 -0.04 7.03 6.95 2jxhA4 ASN 39 HD22 0.08 -0.06 -0.14 -0.04 7.74 7.58 2jxhA4 TYR 40 H 0.17 0.47 -0.24 -0.55 8.29 8.14 2jxhA4 TYR 40 HA 0.00 0.02 0.44 -0.75 4.56 4.27 2jxhA4 TYR 40 HB2 -0.01 -0.03 0.14 -0.04 3.06 3.12 2jxhA4 TYR 40 HB3 -0.03 0.22 0.21 -0.04 2.98 3.34 2jxhA4 TYR 40 HD2 -0.03 0.02 0.02 -0.04 7.15 7.12 2jxhA4 TYR 40 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.76 2jxhA4 LEU 41 H -0.00 0.29 -0.40 -0.55 8.37 7.71 2jxhA4 LEU 41 HA -0.33 0.05 0.51 -0.75 4.35 3.82 2jxhA4 LEU 41 HB2 -0.17 0.07 0.23 -0.04 1.64 1.73 2jxhA4 LEU 41 HB3 -0.17 -0.05 0.04 -0.04 1.64 1.42 2jxhA4 LEU 41 HG -0.05 0.24 0.09 -0.04 1.64 1.88 2jxhA4 LEU 41 HD13 -0.29 -0.02 -0.01 -0.04 0.93 0.56 2jxhA4 LEU 41 HD23 -0.16 -0.02 -0.06 -0.04 0.89 0.61 2jxhA4 GLU 42 H 0.00 1.13 0.23 -0.55 8.60 9.42 2jxhA4 GLU 42 HA -0.00 -0.01 0.36 -0.75 4.29 3.89 2jxhA4 GLU 42 HB2 0.11 -0.05 0.09 -0.04 2.09 2.21 2jxhA4 GLU 42 HB3 0.08 0.01 0.07 -0.04 1.99 2.11 2jxhA4 GLU 42 HG2 0.04 0.04 -0.23 -0.04 2.34 2.15 2jxhA4 GLU 42 HG3 0.05 -0.03 0.02 -0.04 2.34 2.33 2jxhA4 LYS 43 H -0.00 0.56 -0.16 -0.55 8.42 8.26 2jxhA4 LYS 43 HA 0.01 0.00 0.37 -0.75 4.32 3.94 2jxhA4 LYS 43 HB2 0.03 -0.00 0.13 -0.04 1.87 1.98 2jxhA4 LYS 43 HB3 -0.00 0.01 0.08 -0.04 1.79 1.84 2jxhA4 LYS 43 HG2 0.01 0.00 -0.18 -0.04 1.46 1.25 2jxhA4 LYS 43 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 2jxhA4 LYS 43 HD2 0.04 -0.00 -0.05 -0.04 1.69 1.64 2jxhA4 LYS 43 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.58 2jxhA4 LYS 43 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2jxhA4 LYS 43 HE3 0.05 0.04 -0.06 -0.04 2.99 2.98 2jxhA4 LEU 44 H -0.10 0.22 -0.23 -0.55 8.37 7.72 2jxhA4 LEU 44 HA -0.05 0.11 0.75 -0.75 4.35 4.41 2jxhA4 LEU 44 HB2 -0.09 -0.04 0.06 -0.04 1.64 1.52 2jxhA4 LEU 44 HB3 -0.09 -0.06 0.08 -0.04 1.64 1.53 2jxhA4 LEU 44 HG -0.28 0.20 0.23 -0.04 1.64 1.74 2jxhA4 LEU 44 HD13 -0.19 -0.04 -0.12 -0.04 0.93 0.54 2jxhA4 LEU 44 HD23 -0.46 -0.06 0.06 -0.04 0.89 0.40 2jxhA4 GLU 45 H -0.11 0.42 -0.11 -0.55 8.60 8.26 2jxhA4 GLU 45 HA -0.07 0.11 0.20 -0.75 4.29 3.77 2jxhA4 GLU 45 HB2 -0.03 0.26 -0.13 -0.04 2.09 2.16 2jxhA4 GLU 45 HB3 -0.03 0.07 -0.00 -0.04 1.99 1.99 2jxhA4 GLU 45 HG2 -0.03 -0.06 0.04 -0.04 2.34 2.26 2jxhA4 GLU 45 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.24