============================================================================= 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 -12.068 5.508 0.794 -99.200 -91.000 PHE 7 1.000 -2.321 -5.023 -1.850 -99.200 -91.000 PHE 29 1.000 -1.738 -0.567 8.588 -99.200 -91.000 PHE 55 1.000 1.210 8.211 -7.748 -99.200 -91.000 TRP 56 1.040 -1.977 8.177 2.353 -99.200 -91.000 TRP6 56 1.020 -2.360 10.463 2.791 -99.200 -91.000 TYR 58 0.840 -1.937 3.619 3.549 -99.200 -91.000 TYR 63 0.840 9.096 -5.328 6.122 -99.200 -91.000 HIS 68 0.900 -3.179 6.785 -7.737 -99.200 -91.000 HIS 83 0.900 13.065 -2.952 5.977 -99.200 -91.000 TYR 88 0.840 13.696 6.738 -3.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kheA14 MET 1 HA 0.00 -0.10 0.19 -0.75 4.52 3.86 2kheA14 MET 1 HB2 -0.01 -0.05 0.10 -0.04 2.15 2.15 2kheA14 MET 1 HB3 -0.01 0.02 -0.05 -0.04 2.03 1.95 2kheA14 MET 1 HG2 -0.01 -0.04 0.01 -0.04 2.63 2.55 2kheA14 MET 1 HG3 -0.00 0.00 0.02 -0.04 2.56 2.54 2kheA14 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 2kheA14 GLY 2 H 0.03 0.10 0.01 -0.55 8.43 8.02 2kheA14 GLY 2 HA2 0.04 0.13 0.92 -0.51 4.01 4.59 2kheA14 GLY 2 HA3 0.11 0.13 0.32 -0.51 4.01 4.06 2kheA14 TYR 3 H 0.24 0.27 0.16 -0.55 8.29 8.41 2kheA14 TYR 3 HA -0.03 0.29 0.94 -0.75 4.56 5.01 2kheA14 TYR 3 HB2 -0.04 0.06 0.06 -0.04 3.06 3.10 2kheA14 TYR 3 HB3 -0.03 -0.11 0.09 -0.04 2.98 2.88 2kheA14 TYR 3 HD2 -0.05 -0.07 -0.28 -0.04 7.15 6.71 2kheA14 TYR 3 HE2 -0.07 0.07 0.04 -0.04 6.85 6.86 2kheA14 ARG 4 H 0.06 0.42 0.43 -0.55 8.46 8.83 2kheA14 ARG 4 HA 0.04 0.16 0.77 -0.75 4.34 4.56 2kheA14 ARG 4 HB2 0.00 0.11 0.08 -0.04 1.90 2.05 2kheA14 ARG 4 HB3 0.03 -0.12 0.12 -0.04 1.80 1.79 2kheA14 ARG 4 HG2 0.04 -0.05 -0.26 -0.04 1.67 1.36 2kheA14 ARG 4 HG3 0.03 0.00 0.04 -0.04 1.67 1.71 2kheA14 ARG 4 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.14 2kheA14 ARG 4 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.10 2kheA14 ILE 5 H 0.06 0.19 0.14 -0.55 8.25 8.09 2kheA14 ILE 5 HA 0.09 0.23 0.95 -0.75 4.18 4.70 2kheA14 ILE 5 HB 0.11 -0.03 0.14 -0.04 1.89 2.08 2kheA14 ILE 5 HG12 0.05 0.06 -0.09 -0.04 1.49 1.48 2kheA14 ILE 5 HG13 0.05 -0.01 -0.21 -0.04 1.21 0.99 2kheA14 ILE 5 HG23 0.29 -0.01 -0.14 -0.04 0.93 1.04 2kheA14 ILE 5 HD13 0.03 0.03 -0.38 -0.04 0.88 0.52 2kheA14 GLU 6 H 0.07 0.77 0.34 -0.55 8.60 9.24 2kheA14 GLU 6 HA 0.20 0.20 0.94 -0.75 4.29 4.88 2kheA14 GLU 6 HB2 0.06 0.04 -0.12 -0.04 2.09 2.02 2kheA14 GLU 6 HB3 0.08 -0.04 -0.06 -0.04 1.99 1.93 2kheA14 GLU 6 HG2 0.07 0.06 -0.37 -0.04 2.34 2.06 2kheA14 GLU 6 HG3 0.05 -0.01 -0.16 -0.04 2.34 2.18 2kheA14 PHE 7 H 0.26 0.27 0.14 -0.55 8.34 8.46 2kheA14 PHE 7 HA 0.05 -0.00 1.00 -0.75 4.62 4.92 2kheA14 PHE 7 HB2 0.03 0.04 0.06 -0.04 3.15 3.24 2kheA14 PHE 7 HB3 0.03 -0.02 -0.02 -0.04 3.06 3.01 2kheA14 PHE 7 HD2 0.04 -0.09 -0.45 -0.04 7.28 6.74 2kheA14 PHE 7 HE2 0.04 0.01 -0.17 -0.04 7.38 7.21 2kheA14 PHE 7 HZ 0.04 -0.01 -0.15 -0.04 7.32 7.16 2kheA14 ASP 8 H 0.04 0.38 0.20 -0.55 8.40 8.47 2kheA14 ASP 8 HA 0.07 0.13 0.42 -0.75 4.63 4.50 2kheA14 ASP 8 HB2 0.03 0.12 0.28 -0.04 2.71 3.10 2kheA14 ASP 8 HB3 0.04 -0.19 0.18 -0.04 2.70 2.69 2kheA14 PRO 9 HA 0.05 0.14 0.43 -0.51 4.44 4.55 2kheA14 PRO 9 HB2 0.03 0.05 0.06 -0.04 2.28 2.37 2kheA14 PRO 9 HB3 0.03 0.07 0.14 -0.04 2.02 2.22 2kheA14 PRO 9 HG2 0.03 0.03 0.05 -0.04 2.03 2.10 2kheA14 PRO 9 HG3 0.03 0.08 0.09 -0.04 2.03 2.19 2kheA14 PRO 9 HD2 0.04 0.09 0.26 -0.04 3.68 4.03 2kheA14 PRO 9 HD3 0.05 0.19 0.22 -0.04 3.65 4.07 2kheA14 ARG 10 H 0.04 0.01 -0.45 -0.55 8.46 7.52 2kheA14 ARG 10 HA 0.03 0.22 0.77 -0.75 4.34 4.60 2kheA14 ARG 10 HB2 0.02 0.02 0.13 -0.04 1.90 2.02 2kheA14 ARG 10 HB3 0.01 0.04 0.01 -0.04 1.80 1.83 2kheA14 ARG 10 HG2 0.01 0.05 -0.04 -0.04 1.67 1.65 2kheA14 ARG 10 HG3 0.01 -0.04 -0.03 -0.04 1.67 1.58 2kheA14 ARG 10 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 2kheA14 ARG 10 HD3 -0.01 0.03 0.02 -0.04 3.22 3.22 2kheA14 ALA 11 H 0.06 0.09 -0.07 -0.55 8.40 7.93 2kheA14 ALA 11 HA 0.07 0.07 0.37 -0.75 4.34 4.09 2kheA14 ALA 11 HB3 0.12 0.03 -0.19 -0.04 1.41 1.33 2kheA14 GLU 12 H 0.15 0.46 -0.21 -0.55 8.60 8.44 2kheA14 GLU 12 HA 0.09 0.01 0.25 -0.75 4.29 3.88 2kheA14 GLU 12 HB2 0.07 0.06 -0.03 -0.04 2.09 2.16 2kheA14 GLU 12 HB3 0.03 0.02 -0.11 -0.04 1.99 1.89 2kheA14 GLU 12 HG2 0.02 -0.08 -0.00 -0.04 2.34 2.25 2kheA14 GLU 12 HG3 0.17 0.20 -0.09 -0.04 2.34 2.57 2kheA14 LYS 13 H 0.05 0.17 -0.72 -0.55 8.42 7.37 2kheA14 LYS 13 HA 0.02 0.06 0.48 -0.75 4.32 4.12 2kheA14 LYS 13 HB2 0.03 0.17 0.13 -0.04 1.87 2.16 2kheA14 LYS 13 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.73 2kheA14 LYS 13 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.37 2kheA14 LYS 13 HG3 0.02 0.05 0.05 -0.04 1.46 1.54 2kheA14 LYS 13 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2kheA14 LYS 13 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 2kheA14 LYS 13 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2kheA14 LYS 13 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2kheA14 GLU 14 H 0.05 0.42 0.06 -0.55 8.60 8.58 2kheA14 GLU 14 HA 0.04 0.00 0.39 -0.75 4.29 3.97 2kheA14 GLU 14 HB2 0.06 -0.02 0.23 -0.04 2.09 2.32 2kheA14 GLU 14 HB3 0.05 0.10 0.11 -0.04 1.99 2.22 2kheA14 GLU 14 HG2 0.03 0.03 0.10 -0.04 2.34 2.46 2kheA14 GLU 14 HG3 0.03 -0.07 0.03 -0.04 2.34 2.28 2kheA14 LEU 15 H 0.07 0.67 -0.40 -0.55 8.37 8.16 2kheA14 LEU 15 HA 0.06 -0.01 0.43 -0.75 4.35 4.08 2kheA14 LEU 15 HB2 0.12 -0.03 -0.08 -0.04 1.64 1.61 2kheA14 LEU 15 HB3 0.03 0.11 0.03 -0.04 1.64 1.76 2kheA14 LEU 15 HG 0.01 -0.04 -0.13 -0.04 1.64 1.44 2kheA14 LEU 15 HD13 0.12 -0.03 -0.10 -0.04 0.93 0.88 2kheA14 LEU 15 HD23 -0.08 -0.00 -0.08 -0.04 0.89 0.69 2kheA14 GLU 16 H 0.02 0.49 -0.01 -0.55 8.60 8.55 2kheA14 GLU 16 HA -0.01 -0.04 0.30 -0.75 4.29 3.79 2kheA14 GLU 16 HB2 0.01 0.11 0.22 -0.04 2.09 2.39 2kheA14 GLU 16 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.90 2kheA14 GLU 16 HG2 -0.02 -0.06 0.06 -0.04 2.34 2.27 2kheA14 GLU 16 HG3 -0.02 0.14 0.09 -0.04 2.34 2.51 2kheA14 LYS 17 H 0.02 0.34 -0.60 -0.55 8.42 7.63 2kheA14 LYS 17 HA 0.02 -0.02 0.42 -0.75 4.32 3.98 2kheA14 LYS 17 HB2 0.03 0.16 0.09 -0.04 1.87 2.12 2kheA14 LYS 17 HB3 0.03 -0.10 -0.03 -0.04 1.79 1.65 2kheA14 LYS 17 HG2 0.02 -0.07 0.02 -0.04 1.46 1.39 2kheA14 LYS 17 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.42 2kheA14 LYS 17 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.55 2kheA14 LYS 17 HD3 0.02 0.07 -0.12 -0.04 1.68 1.61 2kheA14 LYS 17 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 2kheA14 LYS 17 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 2kheA14 LEU 18 H 0.04 0.32 -0.16 -0.55 8.37 8.02 2kheA14 LEU 18 HA 0.07 -0.08 0.37 -0.75 4.35 3.95 2kheA14 LEU 18 HB2 0.02 0.25 0.10 -0.04 1.64 1.97 2kheA14 LEU 18 HB3 0.02 -0.25 0.13 -0.04 1.64 1.50 2kheA14 LEU 18 HG 0.09 0.34 0.19 -0.04 1.64 2.22 2kheA14 LEU 18 HD13 0.11 -0.05 -0.11 -0.04 0.93 0.84 2kheA14 LEU 18 HD23 0.23 -0.07 0.06 -0.04 0.89 1.07 2kheA14 ASP 19 H 0.05 0.00 0.17 -0.55 8.40 8.07 2kheA14 ASP 19 HA 0.01 0.17 0.46 -0.75 4.63 4.52 2kheA14 ASP 19 HB2 0.05 0.10 0.19 -0.04 2.71 3.00 2kheA14 ASP 19 HB3 -0.02 -0.20 0.12 -0.04 2.70 2.56 2kheA14 ARG 20 H -0.00 0.18 0.20 -0.55 8.46 8.28 2kheA14 ARG 20 HA -0.02 0.20 0.37 -0.75 4.34 4.14 2kheA14 ARG 20 HB2 -0.01 -0.06 0.19 -0.04 1.90 1.97 2kheA14 ARG 20 HB3 -0.01 0.03 -0.02 -0.04 1.80 1.75 2kheA14 ARG 20 HG2 -0.01 0.10 0.10 -0.04 1.67 1.83 2kheA14 ARG 20 HG3 -0.01 0.01 0.06 -0.04 1.67 1.69 2kheA14 ARG 20 HD2 -0.02 -0.04 0.06 -0.04 3.22 3.18 2kheA14 ARG 20 HD3 -0.01 0.07 0.03 -0.04 3.22 3.27 2kheA14 GLU 21 H -0.02 0.08 -0.13 -0.55 8.60 7.98 2kheA14 GLU 21 HA -0.03 0.12 0.37 -0.75 4.29 4.00 2kheA14 GLU 21 HB2 -0.02 -0.06 0.08 -0.04 2.09 2.05 2kheA14 GLU 21 HB3 -0.03 0.05 -0.07 -0.04 1.99 1.90 2kheA14 GLU 21 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 2kheA14 GLU 21 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 2kheA14 VAL 22 H -0.08 0.03 -0.29 -0.55 8.24 7.35 2kheA14 VAL 22 HA -0.22 0.04 0.34 -0.75 4.13 3.53 2kheA14 VAL 22 HB -0.19 0.13 0.08 -0.04 2.12 2.10 2kheA14 VAL 22 HG13 -0.84 -0.00 -0.11 -0.04 0.97 -0.02 2kheA14 VAL 22 HG23 -0.30 -0.03 0.04 -0.04 0.95 0.62 2kheA14 ALA 23 H -0.08 0.74 -0.20 -0.55 8.40 8.32 2kheA14 ALA 23 HA -0.05 -0.03 0.26 -0.75 4.34 3.77 2kheA14 ALA 23 HB3 -0.04 0.08 -0.11 -0.04 1.41 1.30 2kheA14 ARG 24 H -0.04 0.53 -0.28 -0.55 8.46 8.12 2kheA14 ARG 24 HA -0.03 0.03 0.41 -0.75 4.34 3.99 2kheA14 ARG 24 HB2 -0.03 0.05 0.08 -0.04 1.90 1.97 2kheA14 ARG 24 HB3 -0.03 0.06 0.10 -0.04 1.80 1.90 2kheA14 ARG 24 HG2 -0.01 -0.04 -0.13 -0.04 1.67 1.45 2kheA14 ARG 24 HG3 -0.02 -0.00 0.00 -0.04 1.67 1.61 2kheA14 ARG 24 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.12 2kheA14 ARG 24 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.09 2kheA14 ARG 25 H -0.05 0.65 -0.13 -0.55 8.46 8.39 2kheA14 ARG 25 HA 0.01 0.02 0.38 -0.75 4.34 3.99 2kheA14 ARG 25 HB2 -0.04 -0.02 0.06 -0.04 1.90 1.86 2kheA14 ARG 25 HB3 -0.09 0.07 0.18 -0.04 1.80 1.91 2kheA14 ARG 25 HG2 -0.08 -0.01 -0.27 -0.04 1.67 1.28 2kheA14 ARG 25 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.57 2kheA14 ARG 25 HD2 -0.04 -0.02 -0.07 -0.04 3.22 3.05 2kheA14 ARG 25 HD3 -0.04 0.01 -0.06 -0.04 3.22 3.09 2kheA14 ILE 26 H -0.04 0.73 -0.20 -0.55 8.25 8.19 2kheA14 ILE 26 HA 0.07 0.02 0.38 -0.75 4.18 3.90 2kheA14 ILE 26 HB 0.03 0.12 0.12 -0.04 1.89 2.11 2kheA14 ILE 26 HG12 -0.02 -0.05 -0.09 -0.04 1.49 1.28 2kheA14 ILE 26 HG13 -0.11 0.19 -0.01 -0.04 1.21 1.24 2kheA14 ILE 26 HG23 0.18 -0.01 -0.23 -0.04 0.93 0.83 2kheA14 ILE 26 HD13 -0.03 -0.03 -0.18 -0.04 0.88 0.59 2kheA14 LEU 27 H 0.01 0.58 -0.00 -0.55 8.37 8.41 2kheA14 LEU 27 HA 0.07 0.00 0.35 -0.75 4.35 4.02 2kheA14 LEU 27 HB2 -0.06 0.14 0.12 -0.04 1.64 1.80 2kheA14 LEU 27 HB3 -0.08 -0.00 -0.01 -0.04 1.64 1.51 2kheA14 LEU 27 HG -0.20 -0.03 0.02 -0.04 1.64 1.38 2kheA14 LEU 27 HD13 -0.19 0.01 -0.06 -0.04 0.93 0.65 2kheA14 LEU 27 HD23 -0.56 -0.01 -0.04 -0.04 0.89 0.24 2kheA14 ARG 28 H 0.03 0.45 -0.55 -0.55 8.46 7.84 2kheA14 ARG 28 HA 0.01 0.05 0.47 -0.75 4.34 4.11 2kheA14 ARG 28 HB2 0.01 0.08 0.08 -0.04 1.90 2.02 2kheA14 ARG 28 HB3 0.04 0.05 0.10 -0.04 1.80 1.95 2kheA14 ARG 28 HG2 0.03 -0.04 -0.12 -0.04 1.67 1.51 2kheA14 ARG 28 HG3 0.01 -0.02 0.04 -0.04 1.67 1.65 2kheA14 ARG 28 HD2 0.00 0.00 -0.06 -0.04 3.22 3.13 2kheA14 ARG 28 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.10 2kheA14 PHE 29 H 0.17 0.45 -0.26 -0.55 8.34 8.14 2kheA14 PHE 29 HA -0.02 0.02 0.59 -0.75 4.62 4.45 2kheA14 PHE 29 HB2 -0.02 -0.00 0.14 -0.04 3.15 3.23 2kheA14 PHE 29 HB3 -0.02 0.15 0.24 -0.04 3.06 3.39 2kheA14 PHE 29 HD2 -0.04 0.03 -0.05 -0.04 7.28 7.18 2kheA14 PHE 29 HE2 -0.10 -0.00 -0.03 -0.04 7.38 7.21 2kheA14 PHE 29 HZ 0.05 -0.02 0.01 -0.04 7.32 7.32 2kheA14 LEU 30 H 0.07 0.44 -0.20 -0.55 8.37 8.13 2kheA14 LEU 30 HA -0.36 0.01 0.68 -0.75 4.35 3.93 2kheA14 LEU 30 HB2 0.11 0.07 0.05 -0.04 1.64 1.84 2kheA14 LEU 30 HB3 0.01 0.03 -0.08 -0.04 1.64 1.56 2kheA14 LEU 30 HG 0.13 -0.03 -0.13 -0.04 1.64 1.57 2kheA14 LEU 30 HD13 0.25 -0.01 -0.16 -0.04 0.93 0.97 2kheA14 LEU 30 HD23 -0.32 -0.00 -0.07 -0.04 0.89 0.45 2kheA14 ARG 31 H -0.01 0.52 -0.07 -0.55 8.46 8.34 2kheA14 ARG 31 HA -0.02 0.10 0.43 -0.75 4.34 4.10 2kheA14 ARG 31 HB2 -0.01 -0.03 0.12 -0.04 1.90 1.93 2kheA14 ARG 31 HB3 -0.00 0.12 0.16 -0.04 1.80 2.04 2kheA14 ARG 31 HG2 -0.01 0.02 0.06 -0.04 1.67 1.69 2kheA14 ARG 31 HG3 -0.02 -0.03 -0.20 -0.04 1.67 1.38 2kheA14 ARG 31 HD2 -0.02 0.04 -0.32 -0.04 3.22 2.88 2kheA14 ARG 31 HD3 -0.01 -0.07 -0.08 -0.04 3.22 3.02 2kheA14 GLU 32 H -0.10 -0.01 -0.82 -0.55 8.60 7.12 2kheA14 GLU 32 HA -0.05 0.23 0.88 -0.75 4.29 4.60 2kheA14 GLU 32 HB2 -0.06 0.09 0.23 -0.04 2.09 2.32 2kheA14 GLU 32 HB3 -0.04 -0.05 0.01 -0.04 1.99 1.87 2kheA14 GLU 32 HG2 -0.02 -0.04 -0.13 -0.04 2.34 2.11 2kheA14 GLU 32 HG3 -0.01 -0.06 0.02 -0.04 2.34 2.25 2kheA14 ARG 33 H -0.24 0.27 0.06 -0.55 8.46 8.00 2kheA14 ARG 33 HA -0.15 0.06 0.45 -0.75 4.34 3.95 2kheA14 ARG 33 HB2 -0.92 0.13 0.33 -0.04 1.90 1.39 2kheA14 ARG 33 HB3 -0.32 -0.03 0.09 -0.04 1.80 1.50 2kheA14 ARG 33 HG2 -0.18 -0.07 0.21 -0.04 1.67 1.58 2kheA14 ARG 33 HG3 -0.43 -0.01 0.18 -0.04 1.67 1.36 2kheA14 ARG 33 HD2 0.05 -0.01 0.05 -0.04 3.22 3.26 2kheA14 ARG 33 HD3 -0.05 0.00 0.04 -0.04 3.22 3.17 2kheA14 VAL 34 H -0.48 0.31 0.17 -0.55 8.24 7.68 2kheA14 VAL 34 HA -0.21 0.03 0.35 -0.75 4.13 3.54 2kheA14 VAL 34 HB -0.24 0.17 0.14 -0.04 2.12 2.15 2kheA14 VAL 34 HG13 -0.14 -0.01 -0.04 -0.04 0.97 0.74 2kheA14 VAL 34 HG23 -0.54 -0.03 0.06 -0.04 0.95 0.40 2kheA14 ALA 35 H -0.14 -0.11 -1.12 -0.55 8.40 6.49 2kheA14 ALA 35 HA -0.02 0.07 0.43 -0.75 4.34 4.06 2kheA14 ALA 35 HB3 -0.04 -0.06 -0.24 -0.04 1.41 1.03 2kheA14 THR 36 H -0.07 0.58 -0.07 -0.55 8.28 8.17 2kheA14 THR 36 HA -0.02 0.12 0.46 -0.75 4.39 4.19 2kheA14 THR 36 HB -0.03 -0.03 0.09 -0.04 4.32 4.31 2kheA14 THR 36 HG23 -0.05 -0.01 0.10 -0.04 1.22 1.21 2kheA14 LEU 37 H -0.08 0.56 -0.19 -0.55 8.37 8.12 2kheA14 LEU 37 HA -0.04 -0.10 0.38 -0.75 4.35 3.83 2kheA14 LEU 37 HB2 -0.12 0.03 0.03 -0.04 1.64 1.54 2kheA14 LEU 37 HB3 -0.09 0.05 -0.08 -0.04 1.64 1.48 2kheA14 LEU 37 HG -0.09 0.13 -0.00 -0.04 1.64 1.64 2kheA14 LEU 37 HD13 -0.09 -0.06 -0.15 -0.04 0.93 0.58 2kheA14 LEU 37 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 2kheA14 GLU 38 H -0.02 0.08 0.20 -0.55 8.60 8.31 2kheA14 GLU 38 HA 0.04 0.16 0.32 -0.75 4.29 4.05 2kheA14 GLU 38 HB2 -0.00 -0.10 0.12 -0.04 2.09 2.06 2kheA14 GLU 38 HB3 0.03 -0.02 0.01 -0.04 1.99 1.97 2kheA14 GLU 38 HG2 0.01 -0.06 0.06 -0.04 2.34 2.30 2kheA14 GLU 38 HG3 0.01 0.11 0.09 -0.04 2.34 2.51 2kheA14 ASP 39 H -0.07 0.03 -0.40 -0.55 8.40 7.41 2kheA14 ASP 39 HA -0.35 0.28 0.85 -0.75 4.63 4.65 2kheA14 ASP 39 HB2 -0.14 -0.04 -0.10 -0.04 2.71 2.39 2kheA14 ASP 39 HB3 -0.18 -0.02 0.01 -0.04 2.70 2.47 2kheA14 PRO 40 HA -0.25 0.13 0.41 -0.51 4.44 4.22 2kheA14 PRO 40 HB2 -0.29 -0.03 -0.03 -0.04 2.28 1.89 2kheA14 PRO 40 HB3 -0.36 0.11 0.05 -0.04 2.02 1.77 2kheA14 PRO 40 HG2 -0.59 -0.02 -0.07 -0.04 2.03 1.31 2kheA14 PRO 40 HG3 -0.96 0.03 -0.06 -0.04 2.03 0.99 2kheA14 PRO 40 HD2 -0.98 0.07 0.17 -0.04 3.68 2.89 2kheA14 PRO 40 HD3 -2.61 0.30 0.10 -0.04 3.65 1.40 2kheA14 ARG 41 H -0.41 0.07 -0.64 -0.55 8.46 6.93 2kheA14 ARG 41 HA -1.04 0.20 0.53 -0.75 4.34 3.27 2kheA14 ARG 41 HB2 -0.36 -0.02 0.01 -0.04 1.90 1.49 2kheA14 ARG 41 HB3 -0.40 0.04 0.13 -0.04 1.80 1.53 2kheA14 ARG 41 HG2 -1.83 0.04 -0.10 -0.04 1.67 -0.25 2kheA14 ARG 41 HG3 -0.64 -0.05 -0.10 -0.04 1.67 0.84 2kheA14 ARG 41 HD2 -0.29 0.03 -0.01 -0.04 3.22 2.91 2kheA14 ARG 41 HD3 -0.39 -0.02 -0.04 -0.04 3.22 2.73 2kheA14 SER 42 H -0.05 0.20 -0.74 -0.55 8.46 7.32 2kheA14 SER 42 HA 0.04 0.16 0.80 -0.75 4.49 4.74 2kheA14 SER 42 HB2 -0.02 0.01 -0.02 -0.04 3.95 3.88 2kheA14 SER 42 HB3 0.01 -0.00 0.06 -0.04 3.93 3.95 2kheA14 LEU 43 H 0.27 0.10 0.10 -0.55 8.37 8.29 2kheA14 LEU 43 HA 0.26 0.20 0.96 -0.75 4.35 5.02 2kheA14 LEU 43 HB2 0.37 -0.01 0.10 -0.04 1.64 2.05 2kheA14 LEU 43 HB3 0.46 -0.04 0.08 -0.04 1.64 2.09 2kheA14 LEU 43 HG 0.21 0.03 0.04 -0.04 1.64 1.88 2kheA14 LEU 43 HD13 0.10 0.01 -0.29 -0.04 0.93 0.72 2kheA14 LEU 43 HD23 0.35 -0.00 0.03 -0.04 0.89 1.22 2kheA14 GLY 44 H 0.23 0.06 0.19 -0.55 8.43 8.37 2kheA14 GLY 44 HA2 0.04 -0.13 0.40 -0.51 4.01 3.81 2kheA14 GLY 44 HA3 0.07 0.39 0.89 -0.51 4.01 4.85 2kheA14 GLU 45 H -0.57 0.33 0.26 -0.55 8.60 8.07 2kheA14 GLU 45 HA -0.85 0.20 0.80 -0.75 4.29 3.69 2kheA14 GLU 45 HB2 -0.34 0.03 0.09 -0.04 2.09 1.83 2kheA14 GLU 45 HB3 -0.24 -0.04 -0.16 -0.04 1.99 1.51 2kheA14 GLU 45 HG2 -0.29 -0.13 0.03 -0.04 2.34 1.91 2kheA14 GLU 45 HG3 -0.33 0.27 -0.12 -0.04 2.34 2.12 2kheA14 PRO 46 HA -0.60 0.06 0.54 -0.51 4.44 3.93 2kheA14 PRO 46 HB2 -0.04 0.02 0.13 -0.04 2.28 2.35 2kheA14 PRO 46 HB3 0.16 0.01 0.10 -0.04 2.02 2.25 2kheA14 PRO 46 HG2 -0.19 0.02 -0.04 -0.04 2.03 1.78 2kheA14 PRO 46 HG3 -0.01 0.04 0.04 -0.04 2.03 2.07 2kheA14 PRO 46 HD2 -0.47 0.08 0.20 -0.04 3.68 3.45 2kheA14 PRO 46 HD3 -1.17 0.18 0.14 -0.04 3.65 2.76 2kheA14 LEU 47 H -0.02 0.19 0.29 -0.55 8.37 8.28 2kheA14 LEU 47 HA -0.06 0.10 0.76 -0.75 4.35 4.39 2kheA14 LEU 47 HB2 -0.02 0.06 -0.20 -0.04 1.64 1.44 2kheA14 LEU 47 HB3 0.12 -0.08 0.08 -0.04 1.64 1.72 2kheA14 LEU 47 HG 0.05 0.01 -0.07 -0.04 1.64 1.59 2kheA14 LEU 47 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 2kheA14 LEU 47 HD23 0.15 -0.03 -0.13 -0.04 0.89 0.84 2kheA14 ARG 48 H -0.00 0.22 0.16 -0.55 8.46 8.28 2kheA14 ARG 48 HA 0.01 0.24 0.94 -0.75 4.34 4.77 2kheA14 ARG 48 HB2 -0.01 0.01 -0.13 -0.04 1.90 1.74 2kheA14 ARG 48 HB3 -0.01 -0.02 0.05 -0.04 1.80 1.78 2kheA14 ARG 48 HG2 0.00 -0.03 -0.17 -0.04 1.67 1.44 2kheA14 ARG 48 HG3 0.00 0.03 0.06 -0.04 1.67 1.73 2kheA14 ARG 48 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 2kheA14 ARG 48 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 2kheA14 GLY 49 H 0.02 0.35 0.14 -0.55 8.43 8.39 2kheA14 GLY 49 HA2 0.02 0.15 0.56 -0.51 4.01 4.23 2kheA14 GLY 49 HA3 0.04 -0.00 0.27 -0.51 4.01 3.81 2kheA14 PRO 50 HA 0.01 0.13 0.50 -0.51 4.44 4.57 2kheA14 PRO 50 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 2kheA14 PRO 50 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2kheA14 PRO 50 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 2kheA14 PRO 50 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 2kheA14 PRO 50 HD2 0.03 0.11 0.24 -0.04 3.68 4.01 2kheA14 PRO 50 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 2kheA14 GLU 51 H 0.03 0.09 -0.16 -0.55 8.60 8.01 2kheA14 GLU 51 HA 0.02 0.25 0.85 -0.75 4.29 4.66 2kheA14 GLU 51 HB2 0.03 -0.02 0.05 -0.04 2.09 2.10 2kheA14 GLU 51 HB3 0.03 0.01 0.18 -0.04 1.99 2.16 2kheA14 GLU 51 HG2 0.02 0.07 -0.04 -0.04 2.34 2.35 2kheA14 GLU 51 HG3 0.02 -0.06 -0.17 -0.04 2.34 2.08 2kheA14 LEU 52 H 0.04 0.32 -0.46 -0.55 8.37 7.71 2kheA14 LEU 52 HA 0.15 0.17 0.76 -0.75 4.35 4.67 2kheA14 LEU 52 HB2 0.11 -0.01 -0.12 -0.04 1.64 1.57 2kheA14 LEU 52 HB3 0.34 -0.05 0.00 -0.04 1.64 1.89 2kheA14 LEU 52 HG 0.12 0.17 -0.27 -0.04 1.64 1.62 2kheA14 LEU 52 HD13 0.06 -0.04 -0.22 -0.04 0.93 0.69 2kheA14 LEU 52 HD23 0.11 0.01 -0.11 -0.04 0.89 0.86 2kheA14 GLY 53 H -0.24 0.07 -0.00 -0.55 8.43 7.71 2kheA14 GLY 53 HA2 -0.13 0.28 0.89 -0.51 4.01 4.53 2kheA14 GLY 53 HA3 -0.34 -0.04 0.35 -0.51 4.01 3.47 2kheA14 ARG 54 H -0.29 0.13 0.10 -0.55 8.46 7.85 2kheA14 ARG 54 HA -0.06 0.27 0.86 -0.75 4.34 4.66 2kheA14 ARG 54 HB2 -0.01 -0.03 0.26 -0.04 1.90 2.08 2kheA14 ARG 54 HB3 0.06 0.02 0.14 -0.04 1.80 1.98 2kheA14 ARG 54 HG2 0.02 0.06 0.04 -0.04 1.67 1.75 2kheA14 ARG 54 HG3 -0.03 -0.04 -0.05 -0.04 1.67 1.51 2kheA14 ARG 54 HD2 -0.00 0.02 0.03 -0.04 3.22 3.22 2kheA14 ARG 54 HD3 -0.00 -0.03 0.08 -0.04 3.22 3.22 2kheA14 PHE 55 H -0.01 0.39 0.07 -0.55 8.34 8.24 2kheA14 PHE 55 HA 0.16 0.11 0.99 -0.75 4.62 5.13 2kheA14 PHE 55 HB2 -0.02 -0.02 0.01 -0.04 3.15 3.08 2kheA14 PHE 55 HB3 -0.01 0.12 -0.05 -0.04 3.06 3.07 2kheA14 PHE 55 HD2 -0.21 0.06 -0.07 -0.04 7.28 7.03 2kheA14 PHE 55 HE2 -0.54 0.01 -0.03 -0.04 7.38 6.77 2kheA14 PHE 55 HZ -0.19 0.04 -0.04 -0.04 7.32 7.08 2kheA14 TRP 56 H 0.42 0.26 0.32 -0.55 7.97 8.43 2kheA14 TRP 56 HA -0.04 0.13 0.88 -0.75 4.62 4.83 2kheA14 TRP 56 HB2 -0.02 -0.08 -0.03 -0.04 3.23 3.06 2kheA14 TRP 56 HB3 -0.12 -0.06 -0.08 -0.04 3.23 2.93 2kheA14 TRP 56 HD1 -1.32 -0.11 -0.24 -0.04 7.22 5.50 2kheA14 TRP 56 HE1 -0.25 0.58 0.04 -0.04 10.20 10.53 2kheA14 TRP 56 HE3 -0.03 -0.06 -0.12 -0.04 7.59 7.34 2kheA14 TRP 56 HZ2 -0.03 0.15 -0.40 -0.04 7.44 7.13 2kheA14 TRP 56 HZ3 -0.02 -0.03 -0.02 -0.04 7.13 7.01 2kheA14 TRP 56 HH2 -0.02 0.02 -0.06 -0.04 7.19 7.09 2kheA14 LYS 57 H -0.92 0.68 0.31 -0.55 8.42 7.94 2kheA14 LYS 57 HA -0.10 0.15 1.18 -0.75 4.32 4.79 2kheA14 LYS 57 HB2 -0.29 0.06 0.14 -0.04 1.87 1.73 2kheA14 LYS 57 HB3 -0.11 -0.09 0.06 -0.04 1.79 1.61 2kheA14 LYS 57 HG2 -0.07 -0.09 -0.13 -0.04 1.46 1.13 2kheA14 LYS 57 HG3 -0.14 -0.05 -0.43 -0.04 1.46 0.80 2kheA14 LYS 57 HD2 -0.08 -0.05 -0.10 -0.04 1.69 1.41 2kheA14 LYS 57 HD3 -0.20 0.17 -0.03 -0.04 1.68 1.58 2kheA14 LYS 57 HE2 -0.07 -0.05 -0.06 -0.04 2.99 2.77 2kheA14 LYS 57 HE3 -0.02 -0.04 -0.07 -0.04 2.99 2.81 2kheA14 TYR 58 H 0.08 0.54 0.40 -0.55 8.29 8.75 2kheA14 TYR 58 HA 0.12 0.15 0.98 -0.75 4.56 5.05 2kheA14 TYR 58 HB2 0.15 -0.01 0.07 -0.04 3.06 3.24 2kheA14 TYR 58 HB3 0.22 -0.00 -0.06 -0.04 2.98 3.09 2kheA14 TYR 58 HD2 0.27 -0.08 -0.17 -0.04 7.15 7.13 2kheA14 TYR 58 HE2 0.20 0.00 -0.02 -0.04 6.85 6.99 2kheA14 ARG 59 H 0.19 0.19 0.15 -0.55 8.46 8.43 2kheA14 ARG 59 HA 0.01 0.23 1.02 -0.75 4.34 4.85 2kheA14 ARG 59 HB2 -0.02 0.02 -0.05 -0.04 1.90 1.80 2kheA14 ARG 59 HB3 -0.01 0.04 -0.04 -0.04 1.80 1.75 2kheA14 ARG 59 HG2 0.07 -0.07 0.15 -0.04 1.67 1.77 2kheA14 ARG 59 HG3 0.02 0.00 0.16 -0.04 1.67 1.81 2kheA14 ARG 59 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.19 2kheA14 ARG 59 HD3 0.03 0.01 0.04 -0.04 3.22 3.26 2kheA14 VAL 60 H -0.04 0.63 0.14 -0.55 8.24 8.42 2kheA14 VAL 60 HA -0.30 0.18 0.92 -0.75 4.13 4.18 2kheA14 VAL 60 HB -0.09 0.02 0.05 -0.04 2.12 2.07 2kheA14 VAL 60 HG13 -0.17 -0.01 -0.15 -0.04 0.97 0.60 2kheA14 VAL 60 HG23 -0.56 0.05 -0.20 -0.04 0.95 0.20 2kheA14 GLY 61 H -0.09 0.24 0.01 -0.55 8.43 8.04 2kheA14 GLY 61 HA2 -0.02 0.08 0.38 -0.51 4.01 3.94 2kheA14 GLY 61 HA3 0.01 0.02 0.40 -0.51 4.01 3.92 2kheA14 ASP 62 H 0.16 0.26 0.37 -0.55 8.40 8.63 2kheA14 ASP 62 HA -0.16 0.22 0.83 -0.75 4.63 4.76 2kheA14 ASP 62 HB2 0.01 -0.01 0.15 -0.04 2.71 2.82 2kheA14 ASP 62 HB3 -0.25 -0.07 0.26 -0.04 2.70 2.60 2kheA14 TYR 63 H 0.01 0.42 -0.08 -0.55 8.29 8.09 2kheA14 TYR 63 HA -0.27 -0.16 0.87 -0.75 4.56 4.24 2kheA14 TYR 63 HB2 -0.09 0.09 0.04 -0.04 3.06 3.06 2kheA14 TYR 63 HB3 -0.05 0.09 -0.12 -0.04 2.98 2.86 2kheA14 TYR 63 HD2 -0.05 -0.08 -0.22 -0.04 7.15 6.75 2kheA14 TYR 63 HE2 0.07 -0.00 0.02 -0.04 6.85 6.90 2kheA14 ARG 64 H 0.01 0.53 0.11 -0.55 8.46 8.55 2kheA14 ARG 64 HA 0.03 0.25 0.98 -0.75 4.34 4.84 2kheA14 ARG 64 HB2 0.02 0.11 0.01 -0.04 1.90 2.01 2kheA14 ARG 64 HB3 0.02 -0.02 -0.04 -0.04 1.80 1.72 2kheA14 ARG 64 HG2 -0.04 -0.17 -0.19 -0.04 1.67 1.23 2kheA14 ARG 64 HG3 -0.00 0.12 -0.03 -0.04 1.67 1.72 2kheA14 ARG 64 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.13 2kheA14 ARG 64 HD3 -0.01 0.09 0.03 -0.04 3.22 3.29 2kheA14 LEU 65 H 0.08 0.51 0.27 -0.55 8.37 8.69 2kheA14 LEU 65 HA 0.09 0.17 0.99 -0.75 4.35 4.85 2kheA14 LEU 65 HB2 0.25 -0.05 0.10 -0.04 1.64 1.90 2kheA14 LEU 65 HB3 0.15 0.02 -0.01 -0.04 1.64 1.76 2kheA14 LEU 65 HG 0.11 -0.02 -0.56 -0.04 1.64 1.13 2kheA14 LEU 65 HD13 0.13 -0.01 -0.18 -0.04 0.93 0.83 2kheA14 LEU 65 HD23 0.12 0.03 -0.21 -0.04 0.89 0.79 2kheA14 ILE 66 H 0.03 0.55 0.22 -0.55 8.25 8.51 2kheA14 ILE 66 HA 0.02 0.20 0.91 -0.75 4.18 4.56 2kheA14 ILE 66 HB -0.07 -0.25 0.31 -0.04 1.89 1.85 2kheA14 ILE 66 HG12 -0.00 -0.06 -0.06 -0.04 1.49 1.33 2kheA14 ILE 66 HG13 -0.05 0.03 -0.03 -0.04 1.21 1.12 2kheA14 ILE 66 HG23 -0.11 0.03 -0.08 -0.04 0.93 0.73 2kheA14 ILE 66 HD13 -0.01 0.02 -0.14 -0.04 0.88 0.70 2kheA14 CYS 67 H 0.12 0.52 0.39 -0.55 8.50 8.98 2kheA14 CYS 67 HA 0.07 0.01 0.97 -0.75 4.58 4.88 2kheA14 CYS 67 HB2 0.38 0.08 -0.07 -0.04 2.97 3.31 2kheA14 CYS 67 HB3 0.22 -0.04 -0.16 -0.04 2.97 2.94 2kheA14 HIS 68 H 0.20 0.56 0.18 -0.55 8.41 8.80 2kheA14 HIS 68 HA 0.28 0.07 1.09 -0.75 4.63 5.31 2kheA14 HIS 68 HB2 0.25 -0.01 -0.05 -0.04 3.26 3.41 2kheA14 HIS 68 HB3 0.14 -0.03 0.22 -0.04 3.20 3.49 2kheA14 HIS 68 HD2 0.14 0.15 0.22 -0.04 6.97 7.44 2kheA14 HIS 68 HE1 0.06 -0.03 -0.03 -0.04 7.75 7.70 2kheA14 ILE 69 H 0.25 0.16 0.14 -0.55 8.25 8.25 2kheA14 ILE 69 HA 0.02 0.11 0.58 -0.75 4.18 4.13 2kheA14 ILE 69 HB -0.02 0.02 0.12 -0.04 1.89 1.97 2kheA14 ILE 69 HG12 -0.10 0.04 -0.13 -0.04 1.49 1.26 2kheA14 ILE 69 HG13 0.06 -0.07 -0.10 -0.04 1.21 1.05 2kheA14 ILE 69 HG23 -0.09 0.00 -0.22 -0.04 0.93 0.58 2kheA14 ILE 69 HD13 -0.72 0.04 -0.19 -0.04 0.88 -0.04 2kheA14 GLN 70 H -0.02 0.64 0.22 -0.55 8.47 8.77 2kheA14 GLN 70 HA -0.15 0.16 0.94 -0.75 4.36 4.55 2kheA14 GLN 70 HB2 -0.06 0.17 0.31 -0.04 2.15 2.53 2kheA14 GLN 70 HB3 -0.08 -0.13 0.11 -0.04 2.02 1.88 2kheA14 GLN 70 HG2 -0.24 -0.03 -0.01 -0.04 2.40 2.08 2kheA14 GLN 70 HG3 -0.38 0.07 -0.20 -0.04 2.39 1.84 2kheA14 GLN 70 HE21 -0.04 -0.00 -0.03 -0.04 6.97 6.85 2kheA14 GLN 70 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.64 2kheA14 ASP 71 H -0.03 0.33 0.05 -0.55 8.40 8.19 2kheA14 ASP 71 HA 0.04 0.09 0.37 -0.75 4.63 4.38 2kheA14 ASP 71 HB2 -0.00 0.08 0.04 -0.04 2.71 2.79 2kheA14 ASP 71 HB3 -0.00 0.04 0.10 -0.04 2.70 2.80 2kheA14 ARG 72 H -0.04 0.05 -0.23 -0.55 8.46 7.69 2kheA14 ARG 72 HA -0.03 0.06 0.33 -0.75 4.34 3.95 2kheA14 ARG 72 HB2 -0.03 -0.02 0.09 -0.04 1.90 1.91 2kheA14 ARG 72 HB3 -0.04 -0.05 0.02 -0.04 1.80 1.70 2kheA14 ARG 72 HG2 -0.02 -0.01 -0.03 -0.04 1.67 1.57 2kheA14 ARG 72 HG3 -0.03 0.07 -0.17 -0.04 1.67 1.50 2kheA14 ARG 72 HD2 -0.02 0.01 0.07 -0.04 3.22 3.24 2kheA14 ARG 72 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 2kheA14 GLU 73 H -0.05 0.13 -0.31 -0.55 8.60 7.82 2kheA14 GLU 73 HA -0.08 0.25 0.87 -0.75 4.29 4.58 2kheA14 GLU 73 HB2 -0.04 -0.08 0.02 -0.04 2.09 1.95 2kheA14 GLU 73 HB3 -0.06 0.03 0.15 -0.04 1.99 2.07 2kheA14 GLU 73 HG2 -0.04 0.01 -0.37 -0.04 2.34 1.91 2kheA14 GLU 73 HG3 -0.03 -0.05 -0.06 -0.04 2.34 2.16 2kheA14 ALA 74 H -0.10 0.33 -0.15 -0.55 8.40 7.94 2kheA14 ALA 74 HA -0.08 -0.09 0.24 -0.75 4.34 3.66 2kheA14 ALA 74 HB3 -1.15 0.04 0.04 -0.04 1.41 0.30 2kheA14 THR 75 H 0.00 0.33 -0.09 -0.55 8.28 7.97 2kheA14 THR 75 HA 0.07 0.10 1.09 -0.75 4.39 4.90 2kheA14 THR 75 HB -0.01 -0.10 0.04 -0.04 4.32 4.21 2kheA14 THR 75 HG23 0.03 -0.02 -0.29 -0.04 1.22 0.90 2kheA14 VAL 76 H 0.10 0.73 0.27 -0.55 8.24 8.79 2kheA14 VAL 76 HA 0.06 0.21 0.92 -0.75 4.13 4.57 2kheA14 VAL 76 HB 0.06 0.10 0.16 -0.04 2.12 2.40 2kheA14 VAL 76 HG13 0.14 -0.02 -0.22 -0.04 0.97 0.83 2kheA14 VAL 76 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.82 2kheA14 LEU 77 H 0.06 0.60 0.28 -0.55 8.37 8.77 2kheA14 LEU 77 HA -0.03 0.28 0.95 -0.75 4.35 4.80 2kheA14 LEU 77 HB2 0.04 -0.00 -0.10 -0.04 1.64 1.54 2kheA14 LEU 77 HB3 0.08 0.04 0.12 -0.04 1.64 1.84 2kheA14 LEU 77 HG 0.03 0.17 -0.37 -0.04 1.64 1.43 2kheA14 LEU 77 HD13 0.05 -0.03 -0.33 -0.04 0.93 0.58 2kheA14 LEU 77 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.86 2kheA14 VAL 78 H -0.30 0.65 0.32 -0.55 8.24 8.36 2kheA14 VAL 78 HA -0.12 0.05 0.59 -0.75 4.13 3.90 2kheA14 VAL 78 HB -0.56 -0.18 0.16 -0.04 2.12 1.49 2kheA14 VAL 78 HG13 -0.09 -0.00 -0.22 -0.04 0.97 0.62 2kheA14 VAL 78 HG23 -1.71 0.02 -0.02 -0.04 0.95 -0.81 2kheA14 LEU 79 H -0.04 0.66 0.42 -0.55 8.37 8.86 2kheA14 LEU 79 HA -0.03 0.08 1.01 -0.75 4.35 4.65 2kheA14 LEU 79 HB2 -0.12 0.19 0.15 -0.04 1.64 1.82 2kheA14 LEU 79 HB3 -0.16 -0.02 -0.00 -0.04 1.64 1.41 2kheA14 LEU 79 HG 0.01 0.04 -0.23 -0.04 1.64 1.42 2kheA14 LEU 79 HD13 -0.37 0.01 -0.10 -0.04 0.93 0.42 2kheA14 LEU 79 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 2kheA14 ARG 80 H -0.05 0.47 0.38 -0.55 8.46 8.71 2kheA14 ARG 80 HA -0.01 0.18 0.95 -0.75 4.34 4.71 2kheA14 ARG 80 HB2 -0.07 -0.01 0.11 -0.04 1.90 1.89 2kheA14 ARG 80 HB3 -0.03 0.04 -0.03 -0.04 1.80 1.74 2kheA14 ARG 80 HG2 -0.10 0.07 -0.03 -0.04 1.67 1.57 2kheA14 ARG 80 HG3 -0.05 0.02 0.03 -0.04 1.67 1.63 2kheA14 ARG 80 HD2 -0.07 0.23 -0.41 -0.04 3.22 2.93 2kheA14 ARG 80 HD3 -0.13 -0.10 -0.30 -0.04 3.22 2.64 2kheA14 VAL 81 H 0.03 0.25 0.09 -0.55 8.24 8.06 2kheA14 VAL 81 HA 0.08 0.19 0.90 -0.75 4.13 4.55 2kheA14 VAL 81 HB 0.10 -0.03 -0.00 -0.04 2.12 2.15 2kheA14 VAL 81 HG13 0.13 0.01 -0.23 -0.04 0.97 0.83 2kheA14 VAL 81 HG23 0.13 -0.02 -0.30 -0.04 0.95 0.72 2kheA14 GLY 82 H 0.09 0.64 0.26 -0.55 8.43 8.87 2kheA14 GLY 82 HA2 0.12 0.12 0.61 -0.51 4.01 4.35 2kheA14 GLY 82 HA3 0.07 0.05 0.26 -0.51 4.01 3.88 2kheA14 HIS 83 H 0.14 0.17 0.19 -0.55 8.41 8.36 2kheA14 HIS 83 HA -0.41 0.14 0.58 -0.75 4.63 4.18 2kheA14 HIS 83 HB2 -0.28 0.10 0.25 -0.04 3.26 3.28 2kheA14 HIS 83 HB3 -0.16 -0.22 0.17 -0.04 3.20 2.95 2kheA14 HIS 83 HD2 -1.00 -0.04 0.14 -0.04 6.97 6.03 2kheA14 HIS 83 HE1 -0.14 0.03 0.09 -0.04 7.75 7.69 2kheA14 ALA 84 H -1.22 0.64 0.17 -0.55 8.40 7.45 2kheA14 ALA 84 HA -0.10 0.07 0.21 -0.75 4.34 3.77 2kheA14 ALA 84 HB3 -0.18 0.04 -0.05 -0.04 1.41 1.18 2kheA14 ARG 85 H 0.46 -0.04 -0.34 -0.55 8.46 7.99 2kheA14 ARG 85 HA 0.05 0.25 0.62 -0.75 4.34 4.51 2kheA14 ARG 85 HB2 0.01 0.07 -0.06 -0.04 1.90 1.88 2kheA14 ARG 85 HB3 0.04 0.02 -0.02 -0.04 1.80 1.80 2kheA14 ARG 85 HG2 -0.04 -0.20 0.07 -0.04 1.67 1.46 2kheA14 ARG 85 HG3 -0.05 0.07 -0.11 -0.04 1.67 1.54 2kheA14 ARG 85 HD2 -0.11 0.02 0.00 -0.04 3.22 3.09 2kheA14 ARG 85 HD3 -0.24 0.00 0.01 -0.04 3.22 2.95 2kheA14 ASP 86 H 0.07 -0.06 -0.11 -0.55 8.40 7.75 2kheA14 ASP 86 HA 0.02 0.07 0.28 -0.75 4.63 4.25 2kheA14 ASP 86 HB2 0.01 -0.00 0.16 -0.04 2.71 2.83 2kheA14 ASP 86 HB3 0.07 -0.21 0.15 -0.04 2.70 2.67 2kheA14 VAL 87 H 0.06 0.50 -0.49 -0.55 8.24 7.76 2kheA14 VAL 87 HA 0.02 -0.07 0.19 -0.75 4.13 3.52 2kheA14 VAL 87 HB 0.04 0.15 -0.06 -0.04 2.12 2.22 2kheA14 VAL 87 HG13 0.07 -0.03 -0.26 -0.04 0.97 0.71 2kheA14 VAL 87 HG23 0.03 -0.03 -0.18 -0.04 0.95 0.72 2kheA14 TYR 88 H 0.12 0.31 -0.67 -0.55 8.29 7.50 2kheA14 TYR 88 HA -0.01 0.16 0.87 -0.75 4.56 4.82 2kheA14 TYR 88 HB2 -0.02 -0.06 -0.10 -0.04 3.06 2.83 2kheA14 TYR 88 HB3 -0.02 -0.01 0.18 -0.04 2.98 3.09 2kheA14 TYR 88 HD2 -0.02 -0.01 -0.05 -0.04 7.15 7.03 2kheA14 TYR 88 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.75 2kheA14 ARG 89 H 0.03 0.50 -0.15 -0.55 8.46 8.29 2kheA14 ARG 89 HA 0.05 0.00 0.06 -0.75 4.34 3.70 2kheA14 ARG 89 HB2 0.00 0.01 0.05 -0.04 1.90 1.93 2kheA14 ARG 89 HB3 0.02 -0.04 0.04 -0.04 1.80 1.78 2kheA14 ARG 89 HG2 0.01 -0.10 -0.01 -0.04 1.67 1.52 2kheA14 ARG 89 HG3 0.01 0.22 0.12 -0.04 1.67 1.97 2kheA14 ARG 89 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 2kheA14 ARG 89 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16