============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 3 0.840 -12.078 5.494 0.395 -99.200 -91.000 PHE 7 1.000 -2.391 -5.113 -1.983 -99.200 -91.000 PHE 29 1.000 -1.658 -0.390 8.063 -99.200 -91.000 PHE 55 1.000 0.744 8.293 -7.039 -99.200 -91.000 TRP 56 1.040 -2.016 8.445 3.036 -99.200 -91.000 TRP6 56 1.020 -2.103 10.785 3.324 -99.200 -91.000 TYR 58 0.840 -2.117 3.604 3.448 -99.200 -91.000 TYR 63 0.840 8.830 -5.259 6.278 -99.200 -91.000 HIS 68 0.900 -3.276 6.866 -7.742 -99.200 -91.000 HIS 83 0.900 12.771 -3.010 6.242 -99.200 -91.000 TYR 88 0.840 13.507 9.092 -1.287 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kheA3 MET 1 HA -0.01 -0.06 0.19 -0.75 4.52 3.88 2kheA3 MET 1 HB2 -0.01 -0.03 0.01 -0.04 2.15 2.08 2kheA3 MET 1 HB3 -0.03 0.01 0.01 -0.04 2.03 1.98 2kheA3 MET 1 HG2 -0.01 -0.02 0.05 -0.04 2.63 2.60 2kheA3 MET 1 HG3 -0.02 -0.03 0.02 -0.04 2.56 2.49 2kheA3 MET 1 HE3 -0.04 -0.01 0.01 -0.04 2.10 2.03 2kheA3 GLY 2 H -0.02 0.16 0.15 -0.55 8.43 8.17 2kheA3 GLY 2 HA2 0.08 0.03 0.34 -0.51 4.01 3.95 2kheA3 GLY 2 HA3 0.06 0.23 0.46 -0.51 4.01 4.24 2kheA3 TYR 3 H 0.32 0.23 0.16 -0.55 8.29 8.44 2kheA3 TYR 3 HA -0.03 0.28 0.77 -0.75 4.56 4.83 2kheA3 TYR 3 HB2 -0.04 0.05 0.08 -0.04 3.06 3.12 2kheA3 TYR 3 HB3 -0.04 -0.12 0.05 -0.04 2.98 2.83 2kheA3 TYR 3 HD2 -0.05 -0.06 -0.23 -0.04 7.15 6.77 2kheA3 TYR 3 HE2 -0.07 -0.01 -0.02 -0.04 6.85 6.71 2kheA3 ARG 4 H 0.03 0.33 0.42 -0.55 8.46 8.69 2kheA3 ARG 4 HA 0.03 0.17 0.69 -0.75 4.34 4.48 2kheA3 ARG 4 HB2 -0.00 0.08 0.09 -0.04 1.90 2.03 2kheA3 ARG 4 HB3 0.01 -0.09 0.13 -0.04 1.80 1.81 2kheA3 ARG 4 HG2 0.02 -0.03 -0.09 -0.04 1.67 1.53 2kheA3 ARG 4 HG3 0.04 -0.01 -0.39 -0.04 1.67 1.27 2kheA3 ARG 4 HD2 0.03 0.00 0.11 -0.04 3.22 3.32 2kheA3 ARG 4 HD3 0.01 0.02 0.01 -0.04 3.22 3.21 2kheA3 ILE 5 H 0.05 0.18 0.12 -0.55 8.25 8.05 2kheA3 ILE 5 HA 0.03 0.20 0.90 -0.75 4.18 4.56 2kheA3 ILE 5 HB 0.10 -0.04 0.17 -0.04 1.89 2.08 2kheA3 ILE 5 HG12 0.03 0.04 -0.06 -0.04 1.49 1.46 2kheA3 ILE 5 HG13 0.03 0.02 -0.18 -0.04 1.21 1.04 2kheA3 ILE 5 HG23 0.25 -0.00 -0.15 -0.04 0.93 0.99 2kheA3 ILE 5 HD13 -0.02 0.01 -0.23 -0.04 0.88 0.60 2kheA3 GLU 6 H 0.01 0.78 0.29 -0.55 8.60 9.13 2kheA3 GLU 6 HA 0.18 0.20 0.93 -0.75 4.29 4.84 2kheA3 GLU 6 HB2 0.03 0.03 -0.18 -0.04 2.09 1.93 2kheA3 GLU 6 HB3 0.07 -0.02 -0.04 -0.04 1.99 1.95 2kheA3 GLU 6 HG2 0.05 -0.02 -0.32 -0.04 2.34 2.01 2kheA3 GLU 6 HG3 0.04 -0.01 -0.11 -0.04 2.34 2.22 2kheA3 PHE 7 H 0.24 0.27 0.19 -0.55 8.34 8.48 2kheA3 PHE 7 HA 0.05 -0.01 0.98 -0.75 4.62 4.88 2kheA3 PHE 7 HB2 0.02 0.03 0.02 -0.04 3.15 3.18 2kheA3 PHE 7 HB3 0.03 0.01 -0.00 -0.04 3.06 3.06 2kheA3 PHE 7 HD2 0.03 -0.06 -0.38 -0.04 7.28 6.82 2kheA3 PHE 7 HE2 0.02 0.01 -0.17 -0.04 7.38 7.20 2kheA3 PHE 7 HZ 0.01 -0.01 -0.14 -0.04 7.32 7.14 2kheA3 ASP 8 H 0.10 0.52 0.28 -0.55 8.40 8.75 2kheA3 ASP 8 HA 0.08 0.16 0.57 -0.75 4.63 4.69 2kheA3 ASP 8 HB2 0.06 0.28 0.39 -0.04 2.71 3.41 2kheA3 ASP 8 HB3 0.06 -0.22 0.21 -0.04 2.70 2.71 2kheA3 PRO 9 HA 0.05 0.13 0.42 -0.51 4.44 4.54 2kheA3 PRO 9 HB2 0.03 0.05 0.05 -0.04 2.28 2.37 2kheA3 PRO 9 HB3 0.04 0.07 0.14 -0.04 2.02 2.22 2kheA3 PRO 9 HG2 0.04 0.03 0.06 -0.04 2.03 2.11 2kheA3 PRO 9 HG3 0.04 0.08 0.10 -0.04 2.03 2.20 2kheA3 PRO 9 HD2 0.05 0.08 0.28 -0.04 3.68 4.05 2kheA3 PRO 9 HD3 0.06 0.21 0.24 -0.04 3.65 4.11 2kheA3 ARG 10 H 0.05 0.04 -0.35 -0.55 8.46 7.66 2kheA3 ARG 10 HA 0.04 0.21 0.78 -0.75 4.34 4.62 2kheA3 ARG 10 HB2 0.03 0.04 0.16 -0.04 1.90 2.09 2kheA3 ARG 10 HB3 0.03 0.03 0.02 -0.04 1.80 1.84 2kheA3 ARG 10 HG2 0.02 0.04 -0.01 -0.04 1.67 1.69 2kheA3 ARG 10 HG3 0.03 -0.05 -0.05 -0.04 1.67 1.55 2kheA3 ARG 10 HD2 0.01 0.01 0.01 -0.04 3.22 3.22 2kheA3 ARG 10 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 2kheA3 ALA 11 H 0.07 0.14 0.01 -0.55 8.40 8.08 2kheA3 ALA 11 HA 0.08 0.02 0.40 -0.75 4.34 4.08 2kheA3 ALA 11 HB3 0.15 0.10 -0.22 -0.04 1.41 1.40 2kheA3 GLU 12 H 0.13 0.44 -0.24 -0.55 8.60 8.39 2kheA3 GLU 12 HA 0.04 0.01 0.25 -0.75 4.29 3.84 2kheA3 GLU 12 HB2 0.06 0.05 -0.02 -0.04 2.09 2.14 2kheA3 GLU 12 HB3 0.01 0.02 -0.12 -0.04 1.99 1.87 2kheA3 GLU 12 HG2 0.16 -0.04 -0.07 -0.04 2.34 2.34 2kheA3 GLU 12 HG3 0.06 0.03 -0.09 -0.04 2.34 2.30 2kheA3 LYS 13 H 0.04 0.20 -0.52 -0.55 8.42 7.60 2kheA3 LYS 13 HA 0.02 0.07 0.41 -0.75 4.32 4.06 2kheA3 LYS 13 HB2 0.03 0.14 0.14 -0.04 1.87 2.13 2kheA3 LYS 13 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.73 2kheA3 LYS 13 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.37 2kheA3 LYS 13 HG3 0.02 0.05 0.06 -0.04 1.46 1.55 2kheA3 LYS 13 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 2kheA3 LYS 13 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2kheA3 LYS 13 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2kheA3 LYS 13 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2kheA3 GLU 14 H 0.05 0.42 -0.01 -0.55 8.60 8.51 2kheA3 GLU 14 HA 0.04 0.01 0.38 -0.75 4.29 3.97 2kheA3 GLU 14 HB2 0.07 -0.01 0.27 -0.04 2.09 2.37 2kheA3 GLU 14 HB3 0.06 0.13 0.11 -0.04 1.99 2.25 2kheA3 GLU 14 HG2 0.04 0.07 0.10 -0.04 2.34 2.50 2kheA3 GLU 14 HG3 0.04 -0.10 0.02 -0.04 2.34 2.26 2kheA3 LEU 15 H 0.07 0.76 -0.15 -0.55 8.37 8.50 2kheA3 LEU 15 HA 0.06 -0.00 0.47 -0.75 4.35 4.12 2kheA3 LEU 15 HB2 0.10 -0.08 -0.02 -0.04 1.64 1.60 2kheA3 LEU 15 HB3 0.05 0.12 0.01 -0.04 1.64 1.78 2kheA3 LEU 15 HG 0.00 -0.08 -0.11 -0.04 1.64 1.41 2kheA3 LEU 15 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.85 2kheA3 LEU 15 HD23 -0.09 0.03 -0.23 -0.04 0.89 0.56 2kheA3 GLU 16 H 0.01 0.55 -0.12 -0.55 8.60 8.49 2kheA3 GLU 16 HA -0.02 -0.05 0.33 -0.75 4.29 3.80 2kheA3 GLU 16 HB2 -0.00 0.09 0.27 -0.04 2.09 2.41 2kheA3 GLU 16 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.91 2kheA3 GLU 16 HG2 -0.04 -0.08 0.05 -0.04 2.34 2.23 2kheA3 GLU 16 HG3 -0.05 0.11 0.09 -0.04 2.34 2.45 2kheA3 LYS 17 H 0.02 0.23 -0.86 -0.55 8.42 7.26 2kheA3 LYS 17 HA 0.01 0.06 0.71 -0.75 4.32 4.35 2kheA3 LYS 17 HB2 0.02 -0.08 0.03 -0.04 1.87 1.80 2kheA3 LYS 17 HB3 0.03 0.19 0.11 -0.04 1.79 2.07 2kheA3 LYS 17 HG2 0.03 -0.00 -0.18 -0.04 1.46 1.27 2kheA3 LYS 17 HG3 0.02 -0.05 -0.03 -0.04 1.46 1.36 2kheA3 LYS 17 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 2kheA3 LYS 17 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2kheA3 LYS 17 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 2kheA3 LYS 17 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2kheA3 LEU 18 H 0.03 0.24 -0.10 -0.55 8.37 8.00 2kheA3 LEU 18 HA 0.06 -0.02 0.38 -0.75 4.35 4.02 2kheA3 LEU 18 HB2 0.03 0.23 0.12 -0.04 1.64 1.98 2kheA3 LEU 18 HB3 0.07 -0.20 0.11 -0.04 1.64 1.57 2kheA3 LEU 18 HG 0.09 0.32 0.15 -0.04 1.64 2.16 2kheA3 LEU 18 HD13 0.13 -0.02 -0.12 -0.04 0.93 0.88 2kheA3 LEU 18 HD23 0.21 -0.04 0.05 -0.04 0.89 1.08 2kheA3 ASP 19 H 0.07 0.06 0.14 -0.55 8.40 8.12 2kheA3 ASP 19 HA 0.02 0.11 0.44 -0.75 4.63 4.44 2kheA3 ASP 19 HB2 0.06 0.09 0.19 -0.04 2.71 3.01 2kheA3 ASP 19 HB3 0.00 -0.14 0.18 -0.04 2.70 2.70 2kheA3 ARG 20 H 0.00 0.21 0.22 -0.55 8.46 8.34 2kheA3 ARG 20 HA -0.02 0.18 0.33 -0.75 4.34 4.07 2kheA3 ARG 20 HB2 -0.01 -0.09 0.17 -0.04 1.90 1.93 2kheA3 ARG 20 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.76 2kheA3 ARG 20 HG2 -0.00 0.10 0.13 -0.04 1.67 1.86 2kheA3 ARG 20 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.68 2kheA3 ARG 20 HD2 -0.01 -0.05 0.03 -0.04 3.22 3.15 2kheA3 ARG 20 HD3 -0.01 0.06 0.06 -0.04 3.22 3.28 2kheA3 GLU 21 H -0.01 0.07 -0.22 -0.55 8.60 7.89 2kheA3 GLU 21 HA -0.02 0.08 0.35 -0.75 4.29 3.95 2kheA3 GLU 21 HB2 -0.01 0.00 0.08 -0.04 2.09 2.13 2kheA3 GLU 21 HB3 -0.02 -0.02 -0.00 -0.04 1.99 1.91 2kheA3 GLU 21 HG2 -0.02 0.01 -0.07 -0.04 2.34 2.22 2kheA3 GLU 21 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 2kheA3 VAL 22 H -0.05 0.06 -0.23 -0.55 8.24 7.47 2kheA3 VAL 22 HA -0.16 0.01 0.37 -0.75 4.13 3.60 2kheA3 VAL 22 HB -0.13 0.11 0.12 -0.04 2.12 2.18 2kheA3 VAL 22 HG13 -0.72 -0.02 -0.13 -0.04 0.97 0.07 2kheA3 VAL 22 HG23 -0.15 -0.02 0.05 -0.04 0.95 0.79 2kheA3 ALA 23 H -0.06 0.74 -0.22 -0.55 8.40 8.31 2kheA3 ALA 23 HA -0.05 -0.05 0.24 -0.75 4.34 3.73 2kheA3 ALA 23 HB3 -0.04 0.06 -0.09 -0.04 1.41 1.31 2kheA3 ARG 24 H -0.04 0.53 -0.25 -0.55 8.46 8.16 2kheA3 ARG 24 HA -0.03 0.00 0.37 -0.75 4.34 3.93 2kheA3 ARG 24 HB2 -0.02 0.16 0.14 -0.04 1.90 2.13 2kheA3 ARG 24 HB3 -0.01 -0.04 -0.03 -0.04 1.80 1.67 2kheA3 ARG 24 HG2 -0.02 -0.02 0.00 -0.04 1.67 1.59 2kheA3 ARG 24 HG3 -0.03 0.01 0.01 -0.04 1.67 1.61 2kheA3 ARG 24 HD2 -0.02 0.04 -0.09 -0.04 3.22 3.11 2kheA3 ARG 24 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 2kheA3 ARG 25 H -0.04 0.48 -0.16 -0.55 8.46 8.19 2kheA3 ARG 25 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 2kheA3 ARG 25 HB2 -0.04 -0.01 0.10 -0.04 1.90 1.90 2kheA3 ARG 25 HB3 -0.10 0.15 0.21 -0.04 1.80 2.02 2kheA3 ARG 25 HG2 -0.07 -0.01 -0.23 -0.04 1.67 1.32 2kheA3 ARG 25 HG3 -0.00 -0.04 0.02 -0.04 1.67 1.61 2kheA3 ARG 25 HD2 -0.08 -0.02 -0.03 -0.04 3.22 3.04 2kheA3 ARG 25 HD3 -0.05 -0.04 -0.07 -0.04 3.22 3.02 2kheA3 ILE 26 H -0.04 0.63 -0.24 -0.55 8.25 8.05 2kheA3 ILE 26 HA 0.06 0.00 0.39 -0.75 4.18 3.88 2kheA3 ILE 26 HB 0.02 0.19 0.13 -0.04 1.89 2.18 2kheA3 ILE 26 HG12 -0.03 -0.05 -0.10 -0.04 1.49 1.27 2kheA3 ILE 26 HG13 -0.13 0.05 -0.07 -0.04 1.21 1.02 2kheA3 ILE 26 HG23 0.17 -0.02 -0.21 -0.04 0.93 0.83 2kheA3 ILE 26 HD13 -0.03 -0.02 -0.17 -0.04 0.88 0.62 2kheA3 LEU 27 H 0.02 0.57 0.02 -0.55 8.37 8.44 2kheA3 LEU 27 HA 0.12 -0.00 0.29 -0.75 4.35 4.00 2kheA3 LEU 27 HB2 -0.02 0.10 0.11 -0.04 1.64 1.78 2kheA3 LEU 27 HB3 -0.03 -0.00 -0.02 -0.04 1.64 1.54 2kheA3 LEU 27 HG -0.11 0.04 0.04 -0.04 1.64 1.57 2kheA3 LEU 27 HD13 -0.13 -0.00 -0.09 -0.04 0.93 0.66 2kheA3 LEU 27 HD23 -0.42 -0.01 -0.05 -0.04 0.89 0.36 2kheA3 ARG 28 H 0.04 0.58 -0.42 -0.55 8.46 8.10 2kheA3 ARG 28 HA 0.02 0.04 0.39 -0.75 4.34 4.03 2kheA3 ARG 28 HB2 0.02 0.20 0.09 -0.04 1.90 2.18 2kheA3 ARG 28 HB3 0.06 0.07 0.06 -0.04 1.80 1.95 2kheA3 ARG 28 HG2 0.03 -0.06 -0.06 -0.04 1.67 1.53 2kheA3 ARG 28 HG3 0.01 -0.00 -0.01 -0.04 1.67 1.64 2kheA3 ARG 28 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 2kheA3 ARG 28 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 2kheA3 PHE 29 H 0.19 0.58 -0.07 -0.55 8.34 8.49 2kheA3 PHE 29 HA 0.01 -0.06 0.46 -0.75 4.62 4.28 2kheA3 PHE 29 HB2 0.01 -0.01 0.17 -0.04 3.15 3.28 2kheA3 PHE 29 HB3 0.01 0.19 0.24 -0.04 3.06 3.45 2kheA3 PHE 29 HD2 0.00 0.02 -0.05 -0.04 7.28 7.21 2kheA3 PHE 29 HE2 0.05 -0.01 -0.03 -0.04 7.38 7.35 2kheA3 PHE 29 HZ 0.27 -0.01 -0.01 -0.04 7.32 7.53 2kheA3 LEU 30 H 0.09 0.49 -0.40 -0.55 8.37 8.01 2kheA3 LEU 30 HA -0.35 0.01 0.64 -0.75 4.35 3.89 2kheA3 LEU 30 HB2 0.11 0.12 0.01 -0.04 1.64 1.84 2kheA3 LEU 30 HB3 -0.05 -0.00 -0.03 -0.04 1.64 1.52 2kheA3 LEU 30 HG 0.23 -0.02 -0.15 -0.04 1.64 1.66 2kheA3 LEU 30 HD13 0.20 -0.02 -0.17 -0.04 0.93 0.89 2kheA3 LEU 30 HD23 -0.37 -0.01 -0.08 -0.04 0.89 0.39 2kheA3 ARG 31 H -0.00 0.41 -0.10 -0.55 8.46 8.21 2kheA3 ARG 31 HA -0.01 0.13 0.62 -0.75 4.34 4.32 2kheA3 ARG 31 HB2 0.01 0.01 0.11 -0.04 1.90 1.98 2kheA3 ARG 31 HB3 0.00 -0.05 0.10 -0.04 1.80 1.81 2kheA3 ARG 31 HG2 0.02 -0.03 0.01 -0.04 1.67 1.64 2kheA3 ARG 31 HG3 0.05 -0.03 -0.05 -0.04 1.67 1.60 2kheA3 ARG 31 HD2 0.00 -0.07 -0.06 -0.04 3.22 3.04 2kheA3 ARG 31 HD3 0.01 -0.03 -0.34 -0.04 3.22 2.82 2kheA3 GLU 32 H -0.08 0.16 -0.42 -0.55 8.60 7.72 2kheA3 GLU 32 HA -0.03 0.22 0.91 -0.75 4.29 4.64 2kheA3 GLU 32 HB2 -0.02 0.05 0.15 -0.04 2.09 2.22 2kheA3 GLU 32 HB3 -0.02 -0.04 0.00 -0.04 1.99 1.90 2kheA3 GLU 32 HG2 -0.00 0.01 -0.14 -0.04 2.34 2.17 2kheA3 GLU 32 HG3 0.01 -0.07 -0.05 -0.04 2.34 2.18 2kheA3 ARG 33 H -0.16 0.22 0.15 -0.55 8.46 8.11 2kheA3 ARG 33 HA -0.09 0.05 0.41 -0.75 4.34 3.96 2kheA3 ARG 33 HB2 -0.75 0.13 0.33 -0.04 1.90 1.57 2kheA3 ARG 33 HB3 -0.18 -0.01 0.08 -0.04 1.80 1.66 2kheA3 ARG 33 HG2 -0.05 -0.07 0.19 -0.04 1.67 1.70 2kheA3 ARG 33 HG3 0.07 -0.01 0.15 -0.04 1.67 1.84 2kheA3 ARG 33 HD2 0.14 -0.00 0.05 -0.04 3.22 3.36 2kheA3 ARG 33 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 2kheA3 VAL 34 H -0.48 0.39 0.15 -0.55 8.24 7.74 2kheA3 VAL 34 HA -0.13 0.02 0.33 -0.75 4.13 3.60 2kheA3 VAL 34 HB -0.24 0.23 0.11 -0.04 2.12 2.18 2kheA3 VAL 34 HG13 -0.12 0.00 -0.01 -0.04 0.97 0.81 2kheA3 VAL 34 HG23 -0.46 -0.03 0.08 -0.04 0.95 0.49 2kheA3 ALA 35 H -0.12 -0.09 -1.06 -0.55 8.40 6.58 2kheA3 ALA 35 HA -0.02 0.08 0.34 -0.75 4.34 3.98 2kheA3 ALA 35 HB3 -0.03 -0.01 -0.22 -0.04 1.41 1.11 2kheA3 THR 36 H -0.05 0.64 -0.03 -0.55 8.28 8.28 2kheA3 THR 36 HA -0.01 0.11 0.54 -0.75 4.39 4.27 2kheA3 THR 36 HB -0.02 -0.03 0.09 -0.04 4.32 4.32 2kheA3 THR 36 HG23 -0.03 0.05 0.02 -0.04 1.22 1.21 2kheA3 LEU 37 H -0.06 0.44 -0.36 -0.55 8.37 7.85 2kheA3 LEU 37 HA -0.03 -0.10 0.48 -0.75 4.35 3.95 2kheA3 LEU 37 HB2 -0.08 0.06 0.07 -0.04 1.64 1.65 2kheA3 LEU 37 HB3 -0.06 0.05 -0.02 -0.04 1.64 1.57 2kheA3 LEU 37 HG -0.05 0.13 -0.13 -0.04 1.64 1.55 2kheA3 LEU 37 HD13 -0.03 -0.06 -0.23 -0.04 0.93 0.57 2kheA3 LEU 37 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.79 2kheA3 GLU 38 H -0.02 0.11 0.24 -0.55 8.60 8.38 2kheA3 GLU 38 HA 0.01 0.15 0.33 -0.75 4.29 4.02 2kheA3 GLU 38 HB2 -0.01 0.02 0.19 -0.04 2.09 2.25 2kheA3 GLU 38 HB3 -0.02 -0.08 0.03 -0.04 1.99 1.87 2kheA3 GLU 38 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 2kheA3 GLU 38 HG3 0.01 0.08 0.08 -0.04 2.34 2.47 2kheA3 ASP 39 H -0.08 0.03 -0.40 -0.55 8.40 7.40 2kheA3 ASP 39 HA -0.29 0.28 0.88 -0.75 4.63 4.75 2kheA3 ASP 39 HB2 -0.14 -0.09 0.00 -0.04 2.71 2.45 2kheA3 ASP 39 HB3 -0.23 -0.08 0.04 -0.04 2.70 2.39 2kheA3 PRO 40 HA -0.14 0.17 0.41 -0.51 4.44 4.38 2kheA3 PRO 40 HB2 -0.22 -0.02 -0.08 -0.04 2.28 1.92 2kheA3 PRO 40 HB3 -0.31 0.10 0.04 -0.04 2.02 1.80 2kheA3 PRO 40 HG2 -0.50 -0.03 -0.01 -0.04 2.03 1.46 2kheA3 PRO 40 HG3 -0.70 0.02 -0.02 -0.04 2.03 1.29 2kheA3 PRO 40 HD2 -0.51 0.05 0.21 -0.04 3.68 3.39 2kheA3 PRO 40 HD3 -1.30 0.29 0.14 -0.04 3.65 2.74 2kheA3 ARG 41 H -0.50 0.08 -0.29 -0.55 8.46 7.20 2kheA3 ARG 41 HA -2.03 0.09 0.24 -0.75 4.34 1.89 2kheA3 ARG 41 HB2 -0.43 -0.02 -0.07 -0.04 1.90 1.34 2kheA3 ARG 41 HB3 -0.79 0.05 -0.10 -0.04 1.80 0.93 2kheA3 ARG 41 HG2 -1.43 -0.02 -0.10 -0.04 1.67 0.08 2kheA3 ARG 41 HG3 -0.58 -0.02 -0.03 -0.04 1.67 1.00 2kheA3 ARG 41 HD2 -0.55 0.03 -0.07 -0.04 3.22 2.60 2kheA3 ARG 41 HD3 -0.46 -0.03 -0.06 -0.04 3.22 2.62 2kheA3 SER 42 H -0.17 0.10 -0.49 -0.55 8.46 7.35 2kheA3 SER 42 HA 0.03 -0.02 0.26 -0.75 4.49 4.01 2kheA3 SER 42 HB2 -0.04 0.08 0.09 -0.04 3.95 4.04 2kheA3 SER 42 HB3 0.03 0.01 -0.01 -0.04 3.93 3.92 2kheA3 LEU 43 H 0.16 0.19 -0.42 -0.55 8.37 7.76 2kheA3 LEU 43 HA 0.23 0.14 0.99 -0.75 4.35 4.95 2kheA3 LEU 43 HB2 0.37 0.00 0.09 -0.04 1.64 2.05 2kheA3 LEU 43 HB3 0.55 -0.06 0.01 -0.04 1.64 2.10 2kheA3 LEU 43 HG 0.16 -0.01 -0.22 -0.04 1.64 1.53 2kheA3 LEU 43 HD13 0.16 -0.01 -0.02 -0.04 0.93 1.02 2kheA3 LEU 43 HD23 0.24 0.01 0.06 -0.04 0.89 1.15 2kheA3 GLY 44 H 0.14 0.14 0.22 -0.55 8.43 8.38 2kheA3 GLY 44 HA2 -0.22 0.02 0.52 -0.51 4.01 3.82 2kheA3 GLY 44 HA3 -0.49 0.11 0.80 -0.51 4.01 3.91 2kheA3 GLU 45 H -1.00 0.44 0.39 -0.55 8.60 7.89 2kheA3 GLU 45 HA -0.90 0.22 0.87 -0.75 4.29 3.72 2kheA3 GLU 45 HB2 -0.32 0.06 0.07 -0.04 2.09 1.86 2kheA3 GLU 45 HB3 -0.30 0.01 -0.09 -0.04 1.99 1.57 2kheA3 GLU 45 HG2 -0.35 0.07 0.13 -0.04 2.34 2.15 2kheA3 GLU 45 HG3 -0.28 0.02 -0.14 -0.04 2.34 1.89 2kheA3 PRO 46 HA -0.23 0.06 0.50 -0.51 4.44 4.27 2kheA3 PRO 46 HB2 0.01 -0.02 0.04 -0.04 2.28 2.27 2kheA3 PRO 46 HB3 0.21 0.03 0.09 -0.04 2.02 2.31 2kheA3 PRO 46 HG2 -0.11 0.02 0.18 -0.04 2.03 2.08 2kheA3 PRO 46 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 2kheA3 PRO 46 HD2 -0.36 0.12 0.27 -0.04 3.68 3.67 2kheA3 PRO 46 HD3 -0.66 0.19 0.17 -0.04 3.65 3.30 2kheA3 LEU 47 H 0.02 0.44 0.29 -0.55 8.37 8.57 2kheA3 LEU 47 HA -0.04 0.14 0.50 -0.75 4.35 4.20 2kheA3 LEU 47 HB2 0.14 -0.09 0.16 -0.04 1.64 1.81 2kheA3 LEU 47 HB3 0.04 -0.05 0.13 -0.04 1.64 1.72 2kheA3 LEU 47 HG 0.01 0.21 -0.06 -0.04 1.64 1.76 2kheA3 LEU 47 HD13 0.07 -0.04 -0.13 -0.04 0.93 0.79 2kheA3 LEU 47 HD23 -0.03 -0.00 -0.12 -0.04 0.89 0.70 2kheA3 ARG 48 H -0.02 0.33 -0.80 -0.55 8.46 7.42 2kheA3 ARG 48 HA 0.03 0.07 0.39 -0.75 4.34 4.07 2kheA3 ARG 48 HB2 0.01 -0.03 0.08 -0.04 1.90 1.92 2kheA3 ARG 48 HB3 0.00 0.00 0.15 -0.04 1.80 1.91 2kheA3 ARG 48 HG2 0.01 0.01 -0.11 -0.04 1.67 1.54 2kheA3 ARG 48 HG3 0.02 0.01 0.02 -0.04 1.67 1.68 2kheA3 ARG 48 HD2 0.02 -0.01 0.02 -0.04 3.22 3.20 2kheA3 ARG 48 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 2kheA3 GLY 49 H 0.02 0.42 0.42 -0.55 8.43 8.74 2kheA3 GLY 49 HA2 0.00 0.12 0.66 -0.51 4.01 4.29 2kheA3 GLY 49 HA3 -0.00 -0.04 0.36 -0.51 4.01 3.82 2kheA3 PRO 50 HA 0.01 0.11 0.41 -0.51 4.44 4.46 2kheA3 PRO 50 HB2 -0.00 0.03 0.07 -0.04 2.28 2.34 2kheA3 PRO 50 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2kheA3 PRO 50 HG2 -0.01 0.03 0.01 -0.04 2.03 2.02 2kheA3 PRO 50 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 2kheA3 PRO 50 HD2 -0.01 0.11 0.24 -0.04 3.68 3.98 2kheA3 PRO 50 HD3 0.00 0.16 0.17 -0.04 3.65 3.94 2kheA3 GLU 51 H -0.01 -0.07 -0.62 -0.55 8.60 7.35 2kheA3 GLU 51 HA -0.01 0.21 0.88 -0.75 4.29 4.61 2kheA3 GLU 51 HB2 -0.05 -0.03 0.02 -0.04 2.09 1.99 2kheA3 GLU 51 HB3 -0.05 -0.00 -0.06 -0.04 1.99 1.84 2kheA3 GLU 51 HG2 -0.03 0.04 -0.00 -0.04 2.34 2.31 2kheA3 GLU 51 HG3 -0.03 -0.03 -0.17 -0.04 2.34 2.07 2kheA3 LEU 52 H 0.00 -0.02 -0.02 -0.55 8.37 7.79 2kheA3 LEU 52 HA 0.07 0.10 0.88 -0.75 4.35 4.65 2kheA3 LEU 52 HB2 0.04 0.16 0.12 -0.04 1.64 1.92 2kheA3 LEU 52 HB3 0.17 -0.05 -0.06 -0.04 1.64 1.66 2kheA3 LEU 52 HG -0.05 0.03 -0.15 -0.04 1.64 1.43 2kheA3 LEU 52 HD13 -0.08 -0.04 -0.08 -0.04 0.93 0.69 2kheA3 LEU 52 HD23 -0.10 -0.00 -0.06 -0.04 0.89 0.69 2kheA3 GLY 53 H 0.21 0.07 0.05 -0.55 8.43 8.21 2kheA3 GLY 53 HA2 0.04 0.16 0.46 -0.51 4.01 4.16 2kheA3 GLY 53 HA3 0.03 -0.06 0.39 -0.51 4.01 3.86 2kheA3 ARG 54 H -0.20 0.14 0.08 -0.55 8.46 7.92 2kheA3 ARG 54 HA 0.02 0.20 0.92 -0.75 4.34 4.72 2kheA3 ARG 54 HB2 -0.12 -0.02 0.18 -0.04 1.90 1.90 2kheA3 ARG 54 HB3 -0.03 -0.00 0.02 -0.04 1.80 1.75 2kheA3 ARG 54 HG2 -0.01 0.01 -0.31 -0.04 1.67 1.32 2kheA3 ARG 54 HG3 -0.02 -0.00 -0.03 -0.04 1.67 1.58 2kheA3 ARG 54 HD2 0.06 0.05 -0.01 -0.04 3.22 3.28 2kheA3 ARG 54 HD3 0.03 0.02 -0.04 -0.04 3.22 3.18 2kheA3 PHE 55 H 0.17 0.25 0.04 -0.55 8.34 8.24 2kheA3 PHE 55 HA 0.21 0.10 0.88 -0.75 4.62 5.06 2kheA3 PHE 55 HB2 0.03 -0.02 -0.03 -0.04 3.15 3.08 2kheA3 PHE 55 HB3 0.07 0.13 -0.00 -0.04 3.06 3.21 2kheA3 PHE 55 HD2 0.03 0.05 -0.09 -0.04 7.28 7.22 2kheA3 PHE 55 HE2 -0.53 -0.05 -0.01 -0.04 7.38 6.75 2kheA3 PHE 55 HZ -0.39 -0.00 -0.00 -0.04 7.32 6.88 2kheA3 TRP 56 H 0.45 0.16 0.20 -0.55 7.97 8.23 2kheA3 TRP 56 HA -0.02 0.17 0.69 -0.75 4.62 4.70 2kheA3 TRP 56 HB2 -0.01 -0.09 -0.00 -0.04 3.23 3.09 2kheA3 TRP 56 HB3 -0.06 -0.02 -0.05 -0.04 3.23 3.07 2kheA3 TRP 56 HD1 -1.34 -0.01 -0.10 -0.04 7.22 5.72 2kheA3 TRP 56 HE1 -0.30 0.28 -0.87 -0.04 10.20 9.27 2kheA3 TRP 56 HE3 -0.04 -0.10 -0.22 -0.04 7.59 7.20 2kheA3 TRP 56 HZ2 -0.08 0.36 -0.19 -0.04 7.44 7.49 2kheA3 TRP 56 HZ3 -0.03 -0.04 -0.07 -0.04 7.13 6.95 2kheA3 TRP 56 HH2 -0.04 -0.00 -0.07 -0.04 7.19 7.03 2kheA3 LYS 57 H -0.81 0.43 0.30 -0.55 8.42 7.78 2kheA3 LYS 57 HA 0.01 0.21 1.15 -0.75 4.32 4.94 2kheA3 LYS 57 HB2 -0.09 -0.01 -0.05 -0.04 1.87 1.68 2kheA3 LYS 57 HB3 -0.27 0.07 0.19 -0.04 1.79 1.74 2kheA3 LYS 57 HG2 -0.09 -0.01 -0.10 -0.04 1.46 1.21 2kheA3 LYS 57 HG3 -0.07 0.10 -0.34 -0.04 1.46 1.11 2kheA3 LYS 57 HD2 0.01 -0.09 -0.15 -0.04 1.69 1.42 2kheA3 LYS 57 HD3 0.02 0.00 -0.17 -0.04 1.68 1.50 2kheA3 LYS 57 HE2 0.01 -0.06 -0.14 -0.04 2.99 2.76 2kheA3 LYS 57 HE3 -0.01 0.02 -0.11 -0.04 2.99 2.84 2kheA3 TYR 58 H 0.27 0.63 0.35 -0.55 8.29 8.99 2kheA3 TYR 58 HA 0.10 0.12 0.73 -0.75 4.56 4.76 2kheA3 TYR 58 HB2 0.17 -0.04 0.07 -0.04 3.06 3.23 2kheA3 TYR 58 HB3 0.30 0.01 -0.02 -0.04 2.98 3.22 2kheA3 TYR 58 HD2 0.35 -0.04 -0.07 -0.04 7.15 7.35 2kheA3 TYR 58 HE2 0.18 -0.06 -0.02 -0.04 6.85 6.91 2kheA3 ARG 59 H 0.11 0.21 0.15 -0.55 8.46 8.38 2kheA3 ARG 59 HA -0.04 0.26 1.02 -0.75 4.34 4.83 2kheA3 ARG 59 HB2 -0.06 -0.02 -0.05 -0.04 1.90 1.74 2kheA3 ARG 59 HB3 -0.05 0.07 -0.09 -0.04 1.80 1.69 2kheA3 ARG 59 HG2 -0.01 -0.03 0.18 -0.04 1.67 1.77 2kheA3 ARG 59 HG3 -0.02 0.03 0.01 -0.04 1.67 1.65 2kheA3 ARG 59 HD2 -0.06 0.08 -0.07 -0.04 3.22 3.12 2kheA3 ARG 59 HD3 0.04 -0.08 0.14 -0.04 3.22 3.27 2kheA3 VAL 60 H -0.08 0.68 0.13 -0.55 8.24 8.42 2kheA3 VAL 60 HA -0.32 0.21 0.91 -0.75 4.13 4.18 2kheA3 VAL 60 HB -0.10 -0.02 0.08 -0.04 2.12 2.04 2kheA3 VAL 60 HG13 -0.16 0.00 -0.10 -0.04 0.97 0.68 2kheA3 VAL 60 HG23 -0.57 -0.00 -0.26 -0.04 0.95 0.07 2kheA3 GLY 61 H -0.08 0.25 -0.06 -0.55 8.43 7.99 2kheA3 GLY 61 HA2 -0.02 0.08 0.39 -0.51 4.01 3.95 2kheA3 GLY 61 HA3 0.01 0.06 0.44 -0.51 4.01 4.01 2kheA3 ASP 62 H 0.15 0.41 0.38 -0.55 8.40 8.80 2kheA3 ASP 62 HA -0.16 0.22 0.81 -0.75 4.63 4.75 2kheA3 ASP 62 HB2 0.11 0.00 0.11 -0.04 2.71 2.89 2kheA3 ASP 62 HB3 -0.20 -0.07 0.26 -0.04 2.70 2.65 2kheA3 TYR 63 H 0.01 0.26 -0.18 -0.55 8.29 7.83 2kheA3 TYR 63 HA -0.29 -0.14 1.00 -0.75 4.56 4.37 2kheA3 TYR 63 HB2 -0.09 0.08 0.05 -0.04 3.06 3.06 2kheA3 TYR 63 HB3 -0.05 0.09 -0.12 -0.04 2.98 2.85 2kheA3 TYR 63 HD2 -0.03 -0.08 -0.24 -0.04 7.15 6.76 2kheA3 TYR 63 HE2 0.10 -0.01 -0.00 -0.04 6.85 6.90 2kheA3 ARG 64 H -0.02 0.53 0.27 -0.55 8.46 8.69 2kheA3 ARG 64 HA 0.01 0.25 1.00 -0.75 4.34 4.85 2kheA3 ARG 64 HB2 -0.00 0.05 0.01 -0.04 1.90 1.91 2kheA3 ARG 64 HB3 0.00 0.03 -0.06 -0.04 1.80 1.73 2kheA3 ARG 64 HG2 -0.09 -0.24 -0.25 -0.04 1.67 1.05 2kheA3 ARG 64 HG3 -0.05 0.20 -0.09 -0.04 1.67 1.69 2kheA3 ARG 64 HD2 -0.04 0.04 -0.09 -0.04 3.22 3.09 2kheA3 ARG 64 HD3 -0.05 0.03 -0.07 -0.04 3.22 3.09 2kheA3 LEU 65 H 0.09 0.65 0.23 -0.55 8.37 8.79 2kheA3 LEU 65 HA 0.10 0.15 1.02 -0.75 4.35 4.87 2kheA3 LEU 65 HB2 0.21 -0.05 0.04 -0.04 1.64 1.80 2kheA3 LEU 65 HB3 0.12 0.03 -0.02 -0.04 1.64 1.73 2kheA3 LEU 65 HG 0.08 -0.03 -0.47 -0.04 1.64 1.18 2kheA3 LEU 65 HD13 0.09 -0.00 -0.19 -0.04 0.93 0.79 2kheA3 LEU 65 HD23 0.11 0.03 -0.21 -0.04 0.89 0.78 2kheA3 ILE 66 H 0.07 0.45 0.18 -0.55 8.25 8.41 2kheA3 ILE 66 HA 0.13 0.28 1.08 -0.75 4.18 4.92 2kheA3 ILE 66 HB 0.00 -0.17 0.22 -0.04 1.89 1.91 2kheA3 ILE 66 HG12 -0.02 0.01 -0.08 -0.04 1.49 1.37 2kheA3 ILE 66 HG13 0.02 0.10 -0.11 -0.04 1.21 1.18 2kheA3 ILE 66 HG23 -0.05 0.02 -0.08 -0.04 0.93 0.78 2kheA3 ILE 66 HD13 0.04 0.00 -0.34 -0.04 0.88 0.54 2kheA3 CYS 67 H 0.29 0.48 0.29 -0.55 8.50 9.01 2kheA3 CYS 67 HA 0.10 -0.03 1.12 -0.75 4.58 5.01 2kheA3 CYS 67 HB2 0.36 0.02 -0.12 -0.04 2.97 3.19 2kheA3 CYS 67 HB3 0.06 -0.01 -0.30 -0.04 2.97 2.68 2kheA3 HIS 68 H 0.21 0.61 0.22 -0.55 8.41 8.91 2kheA3 HIS 68 HA 0.30 0.13 1.07 -0.75 4.63 5.38 2kheA3 HIS 68 HB2 0.37 -0.01 -0.02 -0.04 3.26 3.57 2kheA3 HIS 68 HB3 0.16 -0.03 0.21 -0.04 3.20 3.50 2kheA3 HIS 68 HD2 0.15 -0.03 -0.02 -0.04 6.97 7.03 2kheA3 HIS 68 HE1 -0.31 -0.00 0.08 -0.04 7.75 7.47 2kheA3 ILE 69 H 0.16 0.14 0.12 -0.55 8.25 8.11 2kheA3 ILE 69 HA 0.01 0.11 0.50 -0.75 4.18 4.05 2kheA3 ILE 69 HB -0.04 -0.01 0.10 -0.04 1.89 1.90 2kheA3 ILE 69 HG12 -0.03 0.07 -0.10 -0.04 1.49 1.38 2kheA3 ILE 69 HG13 0.12 -0.07 -0.06 -0.04 1.21 1.16 2kheA3 ILE 69 HG23 -0.04 0.00 -0.23 -0.04 0.93 0.62 2kheA3 ILE 69 HD13 -0.30 0.01 -0.14 -0.04 0.88 0.41 2kheA3 GLN 70 H -0.02 0.59 0.19 -0.55 8.47 8.69 2kheA3 GLN 70 HA -0.18 0.17 0.94 -0.75 4.36 4.53 2kheA3 GLN 70 HB2 -0.05 0.11 0.31 -0.04 2.15 2.47 2kheA3 GLN 70 HB3 -0.07 -0.12 0.11 -0.04 2.02 1.90 2kheA3 GLN 70 HG2 -0.28 0.00 -0.06 -0.04 2.40 2.02 2kheA3 GLN 70 HG3 -0.15 0.20 -0.01 -0.04 2.39 2.38 2kheA3 GLN 70 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2kheA3 GLN 70 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.66 2kheA3 ASP 71 H -0.06 0.32 0.01 -0.55 8.40 8.13 2kheA3 ASP 71 HA 0.02 0.08 0.34 -0.75 4.63 4.33 2kheA3 ASP 71 HB2 -0.03 -0.02 0.11 -0.04 2.71 2.72 2kheA3 ASP 71 HB3 -0.02 0.08 0.01 -0.04 2.70 2.72 2kheA3 ARG 72 H -0.05 0.04 -0.26 -0.55 8.46 7.64 2kheA3 ARG 72 HA -0.04 0.06 0.33 -0.75 4.34 3.94 2kheA3 ARG 72 HB2 -0.04 -0.02 0.09 -0.04 1.90 1.89 2kheA3 ARG 72 HB3 -0.04 -0.04 0.03 -0.04 1.80 1.70 2kheA3 ARG 72 HG2 -0.02 0.00 -0.04 -0.04 1.67 1.57 2kheA3 ARG 72 HG3 -0.03 0.06 -0.07 -0.04 1.67 1.59 2kheA3 ARG 72 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.18 2kheA3 ARG 72 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 2kheA3 GLU 73 H -0.06 0.13 -0.25 -0.55 8.60 7.86 2kheA3 GLU 73 HA -0.10 0.25 0.88 -0.75 4.29 4.57 2kheA3 GLU 73 HB2 -0.05 -0.08 0.03 -0.04 2.09 1.96 2kheA3 GLU 73 HB3 -0.07 0.02 0.16 -0.04 1.99 2.07 2kheA3 GLU 73 HG2 -0.05 0.08 0.02 -0.04 2.34 2.34 2kheA3 GLU 73 HG3 -0.04 -0.06 -0.27 -0.04 2.34 1.92 2kheA3 ALA 74 H -0.13 0.32 -0.19 -0.55 8.40 7.85 2kheA3 ALA 74 HA -0.15 -0.10 0.20 -0.75 4.34 3.54 2kheA3 ALA 74 HB3 -1.40 0.04 0.00 -0.04 1.41 0.00 2kheA3 THR 75 H -0.01 0.27 -0.11 -0.55 8.28 7.88 2kheA3 THR 75 HA 0.06 0.13 1.10 -0.75 4.39 4.92 2kheA3 THR 75 HB -0.01 -0.11 0.05 -0.04 4.32 4.21 2kheA3 THR 75 HG23 0.02 0.02 -0.20 -0.04 1.22 1.02 2kheA3 VAL 76 H 0.08 0.72 0.25 -0.55 8.24 8.75 2kheA3 VAL 76 HA 0.05 0.14 0.81 -0.75 4.13 4.37 2kheA3 VAL 76 HB -0.01 0.12 0.15 -0.04 2.12 2.34 2kheA3 VAL 76 HG13 0.04 -0.02 -0.23 -0.04 0.97 0.71 2kheA3 VAL 76 HG23 0.03 0.00 -0.15 -0.04 0.95 0.80 2kheA3 LEU 77 H 0.05 0.56 0.22 -0.55 8.37 8.65 2kheA3 LEU 77 HA -0.07 0.28 0.76 -0.75 4.35 4.58 2kheA3 LEU 77 HB2 0.04 0.02 -0.13 -0.04 1.64 1.52 2kheA3 LEU 77 HB3 0.09 0.04 0.11 -0.04 1.64 1.85 2kheA3 LEU 77 HG 0.03 0.05 -0.57 -0.04 1.64 1.11 2kheA3 LEU 77 HD13 0.06 -0.02 -0.42 -0.04 0.93 0.51 2kheA3 LEU 77 HD23 0.11 -0.01 -0.10 -0.04 0.89 0.84 2kheA3 VAL 78 H -0.41 0.77 0.31 -0.55 8.24 8.36 2kheA3 VAL 78 HA -0.14 0.01 0.53 -0.75 4.13 3.78 2kheA3 VAL 78 HB -0.68 -0.17 0.23 -0.04 2.12 1.46 2kheA3 VAL 78 HG13 0.00 -0.00 -0.25 -0.04 0.97 0.68 2kheA3 VAL 78 HG23 -1.50 0.05 -0.03 -0.04 0.95 -0.57 2kheA3 LEU 79 H 0.02 0.56 0.65 -0.55 8.37 9.05 2kheA3 LEU 79 HA 0.02 0.01 0.67 -0.75 4.35 4.29 2kheA3 LEU 79 HB2 -0.02 0.19 0.13 -0.04 1.64 1.89 2kheA3 LEU 79 HB3 -0.08 -0.04 -0.00 -0.04 1.64 1.48 2kheA3 LEU 79 HG 0.09 0.03 -0.05 -0.04 1.64 1.67 2kheA3 LEU 79 HD13 -0.32 0.01 -0.10 -0.04 0.93 0.49 2kheA3 LEU 79 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 2kheA3 ARG 80 H 0.01 0.51 0.35 -0.55 8.46 8.78 2kheA3 ARG 80 HA 0.04 0.13 0.84 -0.75 4.34 4.60 2kheA3 ARG 80 HB2 -0.00 -0.00 0.03 -0.04 1.90 1.88 2kheA3 ARG 80 HB3 0.02 -0.00 0.04 -0.04 1.80 1.82 2kheA3 ARG 80 HG2 -0.03 -0.02 -0.57 -0.04 1.67 1.01 2kheA3 ARG 80 HG3 -0.04 0.03 -0.09 -0.04 1.67 1.52 2kheA3 ARG 80 HD2 0.02 -0.02 0.05 -0.04 3.22 3.22 2kheA3 ARG 80 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 2kheA3 VAL 81 H 0.06 0.22 0.09 -0.55 8.24 8.07 2kheA3 VAL 81 HA 0.09 0.18 0.82 -0.75 4.13 4.47 2kheA3 VAL 81 HB 0.12 -0.03 0.02 -0.04 2.12 2.18 2kheA3 VAL 81 HG13 0.13 0.01 -0.17 -0.04 0.97 0.90 2kheA3 VAL 81 HG23 0.18 -0.03 -0.34 -0.04 0.95 0.72 2kheA3 GLY 82 H 0.09 0.67 0.28 -0.55 8.43 8.92 2kheA3 GLY 82 HA2 0.12 0.10 0.62 -0.51 4.01 4.34 2kheA3 GLY 82 HA3 0.07 0.05 0.30 -0.51 4.01 3.92 2kheA3 HIS 83 H 0.11 0.14 0.18 -0.55 8.41 8.29 2kheA3 HIS 83 HA -0.41 0.03 0.65 -0.75 4.63 4.15 2kheA3 HIS 83 HB2 -0.45 0.02 0.19 -0.04 3.26 2.99 2kheA3 HIS 83 HB3 -0.21 -0.07 0.14 -0.04 3.20 3.02 2kheA3 HIS 83 HD2 -1.36 -0.08 0.09 -0.04 6.97 5.58 2kheA3 HIS 83 HE1 -0.15 -0.01 0.08 -0.04 7.75 7.62 2kheA3 ALA 84 H -0.84 0.38 0.14 -0.55 8.40 7.54 2kheA3 ALA 84 HA -0.12 0.09 0.22 -0.75 4.34 3.78 2kheA3 ALA 84 HB3 -0.25 0.04 -0.05 -0.04 1.41 1.12 2kheA3 ARG 85 H 0.26 0.03 -0.12 -0.55 8.46 8.07 2kheA3 ARG 85 HA -0.00 0.05 0.25 -0.75 4.34 3.88 2kheA3 ARG 85 HB2 -0.03 -0.13 0.03 -0.04 1.90 1.74 2kheA3 ARG 85 HB3 -0.03 0.04 -0.03 -0.04 1.80 1.74 2kheA3 ARG 85 HG2 0.15 -0.06 0.07 -0.04 1.67 1.79 2kheA3 ARG 85 HG3 -0.08 -0.01 0.03 -0.04 1.67 1.57 2kheA3 ARG 85 HD2 -0.01 0.04 0.00 -0.04 3.22 3.21 2kheA3 ARG 85 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 2kheA3 ASP 86 H 0.07 -0.11 -0.34 -0.55 8.40 7.46 2kheA3 ASP 86 HA 0.00 -0.03 0.30 -0.75 4.63 4.15 2kheA3 ASP 86 HB2 0.04 -0.02 0.13 -0.04 2.71 2.82 2kheA3 ASP 86 HB3 0.02 -0.02 0.02 -0.04 2.70 2.68 2kheA3 VAL 87 H 0.02 0.31 -0.13 -0.55 8.24 7.89 2kheA3 VAL 87 HA 0.05 -0.17 0.32 -0.75 4.13 3.57 2kheA3 VAL 87 HB 0.00 0.08 -0.04 -0.04 2.12 2.13 2kheA3 VAL 87 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.84 2kheA3 VAL 87 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.79 2kheA3 TYR 88 H 0.14 -0.07 0.15 -0.55 8.29 7.95 2kheA3 TYR 88 HA -0.02 0.06 0.34 -0.75 4.56 4.18 2kheA3 TYR 88 HB2 -0.02 -0.01 0.12 -0.04 3.06 3.11 2kheA3 TYR 88 HB3 -0.03 -0.08 0.07 -0.04 2.98 2.90 2kheA3 TYR 88 HD2 -0.03 -0.05 -0.16 -0.04 7.15 6.87 2kheA3 TYR 88 HE2 -0.02 -0.06 -0.07 -0.04 6.85 6.65 2kheA3 ARG 89 H -0.86 0.12 0.06 -0.55 8.46 7.23 2kheA3 ARG 89 HA -0.40 0.23 0.63 -0.75 4.34 4.05 2kheA3 ARG 89 HB2 -0.27 -0.04 0.02 -0.04 1.90 1.57 2kheA3 ARG 89 HB3 -0.22 -0.05 0.02 -0.04 1.80 1.51 2kheA3 ARG 89 HG2 -0.13 -0.09 -0.16 -0.04 1.67 1.25 2kheA3 ARG 89 HG3 -0.15 0.44 -0.58 -0.04 1.67 1.33 2kheA3 ARG 89 HD2 -0.10 -0.12 -0.09 -0.04 3.22 2.88 2kheA3 ARG 89 HD3 -0.07 -0.06 -0.25 -0.04 3.22 2.80