============================================================================= 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 7.163 8.176 -8.573 -99.200 -91.000 TRP 31 1.040 3.568 -0.518 -12.508 -99.200 -91.000 TRP6 31 1.020 1.985 0.213 -14.096 -99.200 -91.000 PHE 38 1.000 -2.925 -3.994 -9.237 -99.200 -91.000 TYR 40 0.840 -2.489 -6.114 1.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxhA6 MET 1 HA -0.56 0.01 0.23 -0.75 4.52 3.44 2jxhA6 MET 1 HB2 -0.38 -0.08 0.09 -0.04 2.15 1.74 2jxhA6 MET 1 HB3 -0.14 0.03 -0.04 -0.04 2.03 1.85 2jxhA6 MET 1 HG2 -0.01 0.01 0.02 -0.04 2.63 2.61 2jxhA6 MET 1 HG3 -0.58 -0.01 0.02 -0.04 2.56 1.95 2jxhA6 MET 1 HE3 0.24 0.01 -0.01 -0.04 2.10 2.30 2jxhA6 ALA 2 H -0.23 0.19 0.05 -0.55 8.40 7.86 2jxhA6 ALA 2 HA -0.08 0.20 0.75 -0.75 4.34 4.46 2jxhA6 ALA 2 HB3 -0.08 -0.01 0.08 -0.04 1.41 1.37 2jxhA6 THR 3 H -0.19 0.17 -0.57 -0.55 8.28 7.14 2jxhA6 THR 3 HA -0.09 -0.01 0.38 -0.75 4.39 3.91 2jxhA6 THR 3 HB -0.09 0.04 -0.09 -0.04 4.32 4.14 2jxhA6 THR 3 HG23 -0.15 0.02 0.04 -0.04 1.22 1.09 2jxhA6 THR 4 H -0.05 0.11 0.19 -0.55 8.28 7.99 2jxhA6 THR 4 HA -0.04 0.16 0.77 -0.75 4.39 4.53 2jxhA6 THR 4 HB -0.03 -0.02 0.00 -0.04 4.32 4.23 2jxhA6 THR 4 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.17 2jxhA6 THR 5 H -0.03 0.13 0.10 -0.55 8.28 7.93 2jxhA6 THR 5 HA -0.03 0.06 0.50 -0.75 4.39 4.17 2jxhA6 THR 5 HB -0.03 -0.02 0.16 -0.04 4.32 4.40 2jxhA6 THR 5 HG23 -0.02 0.00 -0.11 -0.04 1.22 1.05 2jxhA6 LEU 6 H -0.01 0.22 0.25 -0.55 8.37 8.28 2jxhA6 LEU 6 HA -0.01 0.15 0.84 -0.75 4.35 4.58 2jxhA6 LEU 6 HB2 -0.01 0.01 -0.05 -0.04 1.64 1.54 2jxhA6 LEU 6 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 2jxhA6 LEU 6 HG -0.02 0.25 -0.31 -0.04 1.64 1.53 2jxhA6 LEU 6 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2jxhA6 LEU 6 HD23 -0.01 0.05 -0.23 -0.04 0.89 0.66 2jxhA6 GLY 7 H -0.01 0.13 0.11 -0.55 8.43 8.12 2jxhA6 GLY 7 HA2 -0.00 0.05 0.56 -0.51 4.01 4.10 2jxhA6 GLY 7 HA3 -0.00 0.02 0.35 -0.51 4.01 3.87 2jxhA6 VAL 8 H -0.00 0.18 0.26 -0.55 8.24 8.13 2jxhA6 VAL 8 HA -0.00 0.19 0.80 -0.75 4.13 4.36 2jxhA6 VAL 8 HB -0.00 -0.01 -0.03 -0.04 2.12 2.04 2jxhA6 VAL 8 HG13 -0.01 0.03 0.08 -0.04 0.97 1.02 2jxhA6 VAL 8 HG23 -0.00 0.09 -0.26 -0.04 0.95 0.73 2jxhA6 LYS 9 H -0.01 0.20 0.14 -0.55 8.42 8.19 2jxhA6 LYS 9 HA -0.01 0.19 1.04 -0.75 4.32 4.79 2jxhA6 LYS 9 HB2 -0.01 0.00 0.11 -0.04 1.87 1.92 2jxhA6 LYS 9 HB3 -0.01 0.01 -0.01 -0.04 1.79 1.74 2jxhA6 LYS 9 HG2 -0.01 0.06 -0.11 -0.04 1.46 1.36 2jxhA6 LYS 9 HG3 -0.01 -0.05 -0.26 -0.04 1.46 1.11 2jxhA6 LYS 9 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 2jxhA6 LYS 9 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2jxhA6 LYS 9 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.91 2jxhA6 LYS 9 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 2jxhA6 LEU 10 H -0.01 0.27 0.17 -0.55 8.37 8.25 2jxhA6 LEU 10 HA -0.02 0.13 0.81 -0.75 4.35 4.52 2jxhA6 LEU 10 HB2 -0.00 0.01 -0.01 -0.04 1.64 1.59 2jxhA6 LEU 10 HB3 -0.01 0.04 -0.03 -0.04 1.64 1.59 2jxhA6 LEU 10 HG -0.01 0.08 -0.37 -0.04 1.64 1.30 2jxhA6 LEU 10 HD13 0.00 0.00 -0.09 -0.04 0.93 0.80 2jxhA6 LEU 10 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2jxhA6 ASP 11 H -0.02 0.10 0.15 -0.55 8.40 8.09 2jxhA6 ASP 11 HA -0.01 0.22 0.69 -0.75 4.63 4.77 2jxhA6 ASP 11 HB2 -0.01 -0.17 0.08 -0.04 2.71 2.57 2jxhA6 ASP 11 HB3 -0.01 0.03 0.16 -0.04 2.70 2.83 2jxhA6 ASP 12 H -0.01 0.20 0.17 -0.55 8.40 8.21 2jxhA6 ASP 12 HA -0.00 0.12 0.49 -0.75 4.63 4.48 2jxhA6 ASP 12 HB2 -0.00 0.01 0.21 -0.04 2.71 2.88 2jxhA6 ASP 12 HB3 -0.00 0.03 0.03 -0.04 2.70 2.71 2jxhA6 PRO 13 HA -0.01 0.11 0.35 -0.51 4.44 4.38 2jxhA6 PRO 13 HB2 -0.01 0.08 -0.05 -0.04 2.28 2.26 2jxhA6 PRO 13 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 2jxhA6 PRO 13 HG2 -0.01 0.01 0.01 -0.04 2.03 2.00 2jxhA6 PRO 13 HG3 -0.01 0.12 0.05 -0.04 2.03 2.16 2jxhA6 PRO 13 HD2 -0.01 -0.08 0.13 -0.04 3.68 3.68 2jxhA6 PRO 13 HD3 -0.01 0.19 0.15 -0.04 3.65 3.95 2jxhA6 THR 14 H -0.01 0.08 -0.54 -0.55 8.28 7.26 2jxhA6 THR 14 HA -0.01 0.13 0.47 -0.75 4.39 4.23 2jxhA6 THR 14 HB -0.02 0.10 0.05 -0.04 4.32 4.40 2jxhA6 THR 14 HG23 -0.02 -0.00 0.04 -0.04 1.22 1.19 2jxhA6 ARG 15 H -0.01 0.49 -0.12 -0.55 8.46 8.28 2jxhA6 ARG 15 HA -0.01 0.06 0.39 -0.75 4.34 4.03 2jxhA6 ARG 15 HB2 -0.00 0.03 0.09 -0.04 1.90 1.97 2jxhA6 ARG 15 HB3 -0.01 0.12 0.14 -0.04 1.80 2.02 2jxhA6 ARG 15 HG2 -0.01 -0.01 -0.19 -0.04 1.67 1.42 2jxhA6 ARG 15 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.63 2jxhA6 ARG 15 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.18 2jxhA6 ARG 15 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 2jxhA6 GLU 16 H -0.01 0.38 -0.21 -0.55 8.60 8.22 2jxhA6 GLU 16 HA -0.01 0.06 0.50 -0.75 4.29 4.09 2jxhA6 GLU 16 HB2 -0.01 0.05 0.11 -0.04 2.09 2.21 2jxhA6 GLU 16 HB3 -0.00 0.00 0.04 -0.04 1.99 1.99 2jxhA6 GLU 16 HG2 -0.01 0.17 0.06 -0.04 2.34 2.53 2jxhA6 GLU 16 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.27 2jxhA6 ARG 17 H -0.01 0.56 -0.19 -0.55 8.46 8.27 2jxhA6 ARG 17 HA -0.00 0.02 0.46 -0.75 4.34 4.06 2jxhA6 ARG 17 HB2 -0.01 0.05 0.14 -0.04 1.90 2.04 2jxhA6 ARG 17 HB3 -0.01 0.04 0.21 -0.04 1.80 2.01 2jxhA6 ARG 17 HG2 -0.01 -0.01 -0.02 -0.04 1.67 1.58 2jxhA6 ARG 17 HG3 -0.01 -0.01 -0.17 -0.04 1.67 1.44 2jxhA6 ARG 17 HD2 -0.00 -0.06 0.11 -0.04 3.22 3.23 2jxhA6 ARG 17 HD3 -0.00 0.00 0.02 -0.04 3.22 3.20 2jxhA6 LEU 18 H -0.01 0.73 -0.19 -0.55 8.37 8.36 2jxhA6 LEU 18 HA 0.00 0.03 0.47 -0.75 4.35 4.11 2jxhA6 LEU 18 HB2 -0.00 0.13 0.21 -0.04 1.64 1.93 2jxhA6 LEU 18 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.51 2jxhA6 LEU 18 HG 0.00 -0.03 0.00 -0.04 1.64 1.58 2jxhA6 LEU 18 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.75 2jxhA6 LEU 18 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 2jxhA6 LYS 19 H -0.00 0.41 -0.35 -0.55 8.42 7.92 2jxhA6 LYS 19 HA 0.00 -0.02 0.49 -0.75 4.32 4.04 2jxhA6 LYS 19 HB2 -0.01 0.02 0.19 -0.04 1.87 2.04 2jxhA6 LYS 19 HB3 -0.00 0.21 0.17 -0.04 1.79 2.13 2jxhA6 LYS 19 HG2 -0.00 -0.02 -0.02 -0.04 1.46 1.38 2jxhA6 LYS 19 HG3 -0.01 -0.06 0.11 -0.04 1.46 1.45 2jxhA6 LYS 19 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 2jxhA6 LYS 19 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2jxhA6 LYS 19 HE2 -0.01 0.02 0.05 -0.04 2.99 3.02 2jxhA6 LYS 19 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2jxhA6 ALA 20 H 0.00 0.39 -0.26 -0.55 8.40 7.99 2jxhA6 ALA 20 HA 0.01 0.02 0.48 -0.75 4.34 4.09 2jxhA6 ALA 20 HB3 0.00 0.06 0.12 -0.04 1.41 1.55 2jxhA6 ALA 21 H 0.01 0.40 -0.27 -0.55 8.40 7.99 2jxhA6 ALA 21 HA 0.02 0.06 0.54 -0.75 4.34 4.20 2jxhA6 ALA 21 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 2jxhA6 ALA 22 H 0.03 0.56 -0.22 -0.55 8.40 8.23 2jxhA6 ALA 22 HA 0.07 -0.04 0.33 -0.75 4.34 3.95 2jxhA6 ALA 22 HB3 0.04 0.10 0.04 -0.04 1.41 1.54 2jxhA6 GLN 23 H 0.02 0.55 -0.07 -0.55 8.47 8.42 2jxhA6 GLN 23 HA 0.01 0.03 0.44 -0.75 4.36 4.09 2jxhA6 GLN 23 HB2 0.01 -0.02 0.07 -0.04 2.15 2.16 2jxhA6 GLN 23 HB3 0.01 -0.01 0.13 -0.04 2.02 2.10 2jxhA6 GLN 23 HG2 0.01 -0.08 0.08 -0.04 2.40 2.37 2jxhA6 GLN 23 HG3 0.01 0.19 0.19 -0.04 2.39 2.74 2jxhA6 GLN 23 HE21 0.01 0.32 0.16 -0.04 6.97 7.41 2jxhA6 GLN 23 HE22 0.01 -0.08 -0.01 -0.04 7.69 7.57 2jxhA6 SER 24 H 0.02 0.34 -0.44 -0.55 8.46 7.83 2jxhA6 SER 24 HA 0.01 0.05 0.41 -0.75 4.49 4.20 2jxhA6 SER 24 HB2 0.01 -0.05 0.09 -0.04 3.95 3.95 2jxhA6 SER 24 HB3 0.01 0.00 0.13 -0.04 3.93 4.03 2jxhA6 ILE 25 H 0.03 0.31 -0.46 -0.55 8.25 7.58 2jxhA6 ILE 25 HA 0.03 0.17 0.83 -0.75 4.18 4.46 2jxhA6 ILE 25 HB 0.05 -0.00 -0.01 -0.04 1.89 1.88 2jxhA6 ILE 25 HG12 0.09 -0.01 0.06 -0.04 1.49 1.59 2jxhA6 ILE 25 HG13 0.05 0.02 0.07 -0.04 1.21 1.31 2jxhA6 ILE 25 HG23 0.10 0.03 -0.07 -0.04 0.93 0.95 2jxhA6 ILE 25 HD13 0.11 -0.03 -0.04 -0.04 0.88 0.89 2jxhA6 ASP 26 H 0.02 0.15 -0.42 -0.55 8.40 7.61 2jxhA6 ASP 26 HA 0.00 0.00 0.35 -0.75 4.63 4.23 2jxhA6 ASP 26 HB2 -0.00 0.02 -0.16 -0.04 2.71 2.52 2jxhA6 ASP 26 HB3 -0.01 0.10 0.18 -0.04 2.70 2.92 2jxhA6 ARG 27 H 0.04 0.78 0.06 -0.55 8.46 8.79 2jxhA6 ARG 27 HA -0.04 0.17 0.82 -0.75 4.34 4.54 2jxhA6 ARG 27 HB2 0.21 -0.03 -0.10 -0.04 1.90 1.94 2jxhA6 ARG 27 HB3 0.27 -0.15 -0.00 -0.04 1.80 1.88 2jxhA6 ARG 27 HG2 0.06 0.25 -0.60 -0.04 1.67 1.34 2jxhA6 ARG 27 HG3 0.33 -0.05 -0.15 -0.04 1.67 1.75 2jxhA6 ARG 27 HD2 -0.75 -0.14 0.01 -0.04 3.22 2.30 2jxhA6 ARG 27 HD3 -0.22 0.20 0.05 -0.04 3.22 3.22 2jxhA6 THR 28 H 0.07 0.13 0.13 -0.55 8.28 8.07 2jxhA6 THR 28 HA 0.04 0.24 0.60 -0.75 4.39 4.51 2jxhA6 THR 28 HB 0.05 0.12 0.11 -0.04 4.32 4.57 2jxhA6 THR 28 HG23 0.17 -0.06 0.13 -0.04 1.22 1.42 2jxhA6 PRO 29 HA 0.02 0.12 0.32 -0.51 4.44 4.39 2jxhA6 PRO 29 HB2 -0.22 0.00 0.05 -0.04 2.28 2.07 2jxhA6 PRO 29 HB3 -0.08 0.08 0.07 -0.04 2.02 2.05 2jxhA6 PRO 29 HG2 -0.07 0.06 0.11 -0.04 2.03 2.09 2jxhA6 PRO 29 HG3 -0.03 0.09 0.14 -0.04 2.03 2.19 2jxhA6 PRO 29 HD2 -0.02 0.09 0.24 -0.04 3.68 3.95 2jxhA6 PRO 29 HD3 0.01 0.26 0.25 -0.04 3.65 4.13 2jxhA6 HIS 30 H 0.02 0.11 -0.33 -0.55 8.41 7.66 2jxhA6 HIS 30 HA 0.05 0.12 0.46 -0.75 4.63 4.50 2jxhA6 HIS 30 HB2 0.10 -0.03 0.07 -0.04 3.26 3.35 2jxhA6 HIS 30 HB3 0.08 0.08 -0.03 -0.04 3.20 3.29 2jxhA6 HIS 30 HD2 0.03 0.02 -0.02 -0.04 6.97 6.95 2jxhA6 HIS 30 HE1 0.03 0.03 -0.01 -0.04 7.75 7.75 2jxhA6 TRP 31 H 0.34 0.11 -0.11 -0.55 7.97 7.77 2jxhA6 TRP 31 HA 0.08 0.14 0.55 -0.75 4.62 4.63 2jxhA6 TRP 31 HB2 0.06 0.00 0.13 -0.04 3.23 3.37 2jxhA6 TRP 31 HB3 0.05 -0.02 0.13 -0.04 3.23 3.35 2jxhA6 TRP 31 HD1 0.06 0.01 -0.30 -0.04 7.22 6.94 2jxhA6 TRP 31 HE1 0.11 0.04 -0.04 -0.04 10.20 10.26 2jxhA6 TRP 31 HE3 0.03 -0.04 0.04 -0.04 7.59 7.58 2jxhA6 TRP 31 HZ2 0.07 0.01 0.00 -0.04 7.44 7.49 2jxhA6 TRP 31 HZ3 0.01 0.03 0.04 -0.04 7.13 7.17 2jxhA6 TRP 31 HH2 0.00 0.01 0.02 -0.04 7.19 7.18 2jxhA6 LEU 32 H 0.25 0.75 -0.20 -0.55 8.37 8.63 2jxhA6 LEU 32 HA 0.18 0.05 0.36 -0.75 4.35 4.19 2jxhA6 LEU 32 HB2 0.13 0.03 -0.18 -0.04 1.64 1.59 2jxhA6 LEU 32 HB3 0.08 0.07 -0.01 -0.04 1.64 1.74 2jxhA6 LEU 32 HG 0.05 0.07 -0.10 -0.04 1.64 1.62 2jxhA6 LEU 32 HD13 0.03 -0.05 -0.24 -0.04 0.93 0.63 2jxhA6 LEU 32 HD23 0.07 -0.04 -0.12 -0.04 0.89 0.77 2jxhA6 ILE 33 H 0.08 0.48 -0.36 -0.55 8.25 7.90 2jxhA6 ILE 33 HA 0.02 -0.02 0.38 -0.75 4.18 3.81 2jxhA6 ILE 33 HB 0.09 0.12 0.23 -0.04 1.89 2.29 2jxhA6 ILE 33 HG12 0.06 -0.02 -0.00 -0.04 1.49 1.48 2jxhA6 ILE 33 HG13 0.02 -0.05 0.04 -0.04 1.21 1.18 2jxhA6 ILE 33 HG23 0.02 -0.00 -0.14 -0.04 0.93 0.77 2jxhA6 ILE 33 HD13 0.03 -0.03 -0.03 -0.04 0.88 0.81 2jxhA6 LYS 34 H -0.07 0.34 -0.37 -0.55 8.42 7.77 2jxhA6 LYS 34 HA -0.09 -0.00 0.35 -0.75 4.32 3.82 2jxhA6 LYS 34 HB2 -0.66 0.26 0.21 -0.04 1.87 1.63 2jxhA6 LYS 34 HB3 -0.44 0.06 0.05 -0.04 1.79 1.42 2jxhA6 LYS 34 HG2 -0.20 -0.05 0.01 -0.04 1.46 1.18 2jxhA6 LYS 34 HG3 -0.16 0.23 0.19 -0.04 1.46 1.67 2jxhA6 LYS 34 HD2 -0.89 -0.08 0.09 -0.04 1.69 0.78 2jxhA6 LYS 34 HD3 -0.62 0.07 0.02 -0.04 1.68 1.11 2jxhA6 LYS 34 HE2 -0.11 0.08 -0.04 -0.04 2.99 2.88 2jxhA6 LYS 34 HE3 -0.00 -0.04 -0.13 -0.04 2.99 2.77 2jxhA6 GLN 35 H -0.11 0.51 -0.16 -0.55 8.47 8.17 2jxhA6 GLN 35 HA 0.07 -0.01 0.48 -0.75 4.36 4.14 2jxhA6 GLN 35 HB2 0.08 0.03 0.20 -0.04 2.15 2.42 2jxhA6 GLN 35 HB3 0.03 -0.02 -0.01 -0.04 2.02 1.98 2jxhA6 GLN 35 HG2 -0.10 0.15 -0.00 -0.04 2.40 2.41 2jxhA6 GLN 35 HG3 0.40 0.01 -0.06 -0.04 2.39 2.70 2jxhA6 GLN 35 HE21 0.70 -0.01 -0.03 -0.04 6.97 7.60 2jxhA6 GLN 35 HE22 0.64 0.01 -0.03 -0.04 7.69 8.26 2jxhA6 ALA 36 H 0.02 1.17 0.11 -0.55 8.40 9.14 2jxhA6 ALA 36 HA 0.00 -0.01 0.24 -0.75 4.34 3.82 2jxhA6 ALA 36 HB3 0.00 -0.00 0.06 -0.04 1.41 1.42 2jxhA6 ILE 37 H 0.02 0.41 -0.47 -0.55 8.25 7.66 2jxhA6 ILE 37 HA 0.06 0.11 0.74 -0.75 4.18 4.34 2jxhA6 ILE 37 HB 0.01 -0.01 0.06 -0.04 1.89 1.92 2jxhA6 ILE 37 HG12 0.03 -0.01 -0.01 -0.04 1.49 1.46 2jxhA6 ILE 37 HG13 0.09 -0.02 -0.07 -0.04 1.21 1.17 2jxhA6 ILE 37 HG23 0.04 0.05 0.07 -0.04 0.93 1.05 2jxhA6 ILE 37 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 2jxhA6 PHE 38 H 0.14 0.61 0.14 -0.55 8.34 8.69 2jxhA6 PHE 38 HA 0.01 0.04 0.57 -0.75 4.62 4.48 2jxhA6 PHE 38 HB2 -0.05 -0.06 0.13 -0.04 3.15 3.13 2jxhA6 PHE 38 HB3 -0.09 0.38 0.27 -0.04 3.06 3.58 2jxhA6 PHE 38 HD2 -0.09 0.01 -0.09 -0.04 7.28 7.08 2jxhA6 PHE 38 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.28 2jxhA6 PHE 38 HZ 0.04 -0.00 -0.04 -0.04 7.32 7.28 2jxhA6 ASN 39 H -0.30 0.85 0.18 -0.55 8.53 8.72 2jxhA6 ASN 39 HA -0.75 -0.00 0.45 -0.75 4.76 3.71 2jxhA6 ASN 39 HB2 -0.33 -0.09 0.09 -0.04 2.88 2.51 2jxhA6 ASN 39 HB3 -0.14 0.06 -0.21 -0.04 2.79 2.46 2jxhA6 ASN 39 HD21 -0.04 -0.03 -0.08 -0.04 7.03 6.84 2jxhA6 ASN 39 HD22 -0.04 0.02 -0.05 -0.04 7.74 7.63 2jxhA6 TYR 40 H 0.02 0.25 -0.68 -0.55 8.29 7.33 2jxhA6 TYR 40 HA -0.07 0.02 0.48 -0.75 4.56 4.23 2jxhA6 TYR 40 HB2 -0.04 0.16 0.22 -0.04 3.06 3.36 2jxhA6 TYR 40 HB3 -0.03 0.27 0.22 -0.04 2.98 3.40 2jxhA6 TYR 40 HD2 -0.02 0.03 0.03 -0.04 7.15 7.15 2jxhA6 TYR 40 HE2 -0.01 -0.03 -0.01 -0.04 6.85 6.76 2jxhA6 LEU 41 H 0.00 0.33 -0.29 -0.55 8.37 7.87 2jxhA6 LEU 41 HA -0.28 0.02 0.40 -0.75 4.35 3.74 2jxhA6 LEU 41 HB2 0.06 0.19 0.25 -0.04 1.64 2.10 2jxhA6 LEU 41 HB3 -0.00 -0.07 0.06 -0.04 1.64 1.59 2jxhA6 LEU 41 HG 0.13 0.32 0.18 -0.04 1.64 2.23 2jxhA6 LEU 41 HD13 0.09 -0.03 0.02 -0.04 0.93 0.97 2jxhA6 LEU 41 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 2jxhA6 GLU 42 H -0.18 0.62 -0.03 -0.55 8.60 8.46 2jxhA6 GLU 42 HA -0.04 -0.03 0.37 -0.75 4.29 3.83 2jxhA6 GLU 42 HB2 -0.03 -0.05 0.07 -0.04 2.09 2.04 2jxhA6 GLU 42 HB3 -0.30 0.06 0.11 -0.04 1.99 1.82 2jxhA6 GLU 42 HG2 -0.35 -0.08 0.03 -0.04 2.34 1.89 2jxhA6 GLU 42 HG3 -0.17 0.20 -0.07 -0.04 2.34 2.25 2jxhA6 LYS 43 H -0.15 0.53 -0.32 -0.55 8.42 7.93 2jxhA6 LYS 43 HA -0.07 0.02 0.43 -0.75 4.32 3.95 2jxhA6 LYS 43 HB2 -0.10 0.12 0.14 -0.04 1.87 1.99 2jxhA6 LYS 43 HB3 -0.06 -0.06 0.00 -0.04 1.79 1.63 2jxhA6 LYS 43 HG2 -0.05 -0.06 0.02 -0.04 1.46 1.32 2jxhA6 LYS 43 HG3 -0.08 0.23 0.06 -0.04 1.46 1.62 2jxhA6 LYS 43 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 2jxhA6 LYS 43 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 2jxhA6 LYS 43 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.86 2jxhA6 LYS 43 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.88 2jxhA6 LEU 44 H -0.21 0.32 -0.22 -0.55 8.37 7.71 2jxhA6 LEU 44 HA -0.10 0.09 0.68 -0.75 4.35 4.27 2jxhA6 LEU 44 HB2 -0.14 -0.07 0.04 -0.04 1.64 1.43 2jxhA6 LEU 44 HB3 -0.24 -0.06 0.07 -0.04 1.64 1.38 2jxhA6 LEU 44 HG -0.34 0.18 0.25 -0.04 1.64 1.68 2jxhA6 LEU 44 HD13 -0.15 -0.03 -0.10 -0.04 0.93 0.61 2jxhA6 LEU 44 HD23 -0.84 -0.03 -0.05 -0.04 0.89 -0.07 2jxhA6 GLU 45 H -0.11 0.45 -0.18 -0.55 8.60 8.23 2jxhA6 GLU 45 HA -0.04 0.07 0.48 -0.75 4.29 4.04 2jxhA6 GLU 45 HB2 -0.05 -0.01 0.03 -0.04 2.09 2.02 2jxhA6 GLU 45 HB3 -0.03 0.00 0.04 -0.04 1.99 1.97 2jxhA6 GLU 45 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.31 2jxhA6 GLU 45 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.28