============================================================================= 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 -11.896 5.408 0.572 -99.200 -91.000 PHE 7 1.000 -2.241 -5.022 -1.912 -99.200 -91.000 PHE 29 1.000 -1.368 -0.905 8.385 -99.200 -91.000 PHE 55 1.000 1.127 8.169 -7.703 -99.200 -91.000 TRP 56 1.040 -2.361 8.320 2.172 -99.200 -91.000 TRP6 56 1.020 -2.858 10.623 2.289 -99.200 -91.000 TYR 58 0.840 -2.288 3.665 3.244 -99.200 -91.000 TYR 63 0.840 8.259 -5.267 6.342 -99.200 -91.000 HIS 68 0.900 -3.346 7.371 -7.618 -99.200 -91.000 HIS 83 0.900 12.328 -2.886 6.436 -99.200 -91.000 TYR 88 0.840 12.556 6.433 -3.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kheA2 MET 1 HA -0.01 -0.14 0.22 -0.75 4.52 3.84 2kheA2 MET 1 HB2 -0.09 -0.09 0.08 -0.04 2.15 2.02 2kheA2 MET 1 HB3 -0.06 -0.09 0.08 -0.04 2.03 1.92 2kheA2 MET 1 HG2 -0.15 -0.05 0.04 -0.04 2.63 2.43 2kheA2 MET 1 HG3 -0.33 0.29 -0.13 -0.04 2.56 2.34 2kheA2 MET 1 HE3 -0.10 -0.02 0.00 -0.04 2.10 1.95 2kheA2 GLY 2 H -0.03 -0.07 0.10 -0.55 8.43 7.88 2kheA2 GLY 2 HA2 0.11 0.20 0.39 -0.51 4.01 4.19 2kheA2 GLY 2 HA3 0.01 -0.09 0.34 -0.51 4.01 3.76 2kheA2 TYR 3 H 0.14 0.20 0.20 -0.55 8.29 8.28 2kheA2 TYR 3 HA -0.03 0.40 0.97 -0.75 4.56 5.15 2kheA2 TYR 3 HB2 -0.05 0.00 -0.02 -0.04 3.06 2.95 2kheA2 TYR 3 HB3 -0.04 -0.15 -0.00 -0.04 2.98 2.74 2kheA2 TYR 3 HD2 -0.05 -0.11 -0.42 -0.04 7.15 6.53 2kheA2 TYR 3 HE2 -0.08 0.05 -0.02 -0.04 6.85 6.76 2kheA2 ARG 4 H 0.04 0.37 0.36 -0.55 8.46 8.68 2kheA2 ARG 4 HA 0.03 0.13 0.70 -0.75 4.34 4.45 2kheA2 ARG 4 HB2 0.00 0.07 0.05 -0.04 1.90 1.98 2kheA2 ARG 4 HB3 0.02 -0.08 0.13 -0.04 1.80 1.83 2kheA2 ARG 4 HG2 0.02 -0.04 -0.12 -0.04 1.67 1.49 2kheA2 ARG 4 HG3 0.04 0.03 -0.37 -0.04 1.67 1.33 2kheA2 ARG 4 HD2 0.03 0.01 -0.04 -0.04 3.22 3.17 2kheA2 ARG 4 HD3 0.02 -0.00 0.06 -0.04 3.22 3.26 2kheA2 ILE 5 H 0.05 0.17 0.14 -0.55 8.25 8.06 2kheA2 ILE 5 HA 0.06 0.17 0.92 -0.75 4.18 4.58 2kheA2 ILE 5 HB 0.09 -0.03 0.17 -0.04 1.89 2.08 2kheA2 ILE 5 HG12 0.04 0.04 -0.05 -0.04 1.49 1.48 2kheA2 ILE 5 HG13 0.03 -0.00 -0.11 -0.04 1.21 1.08 2kheA2 ILE 5 HG23 0.26 -0.00 -0.13 -0.04 0.93 1.01 2kheA2 ILE 5 HD13 -0.00 0.03 -0.27 -0.04 0.88 0.60 2kheA2 GLU 6 H 0.05 0.73 0.30 -0.55 8.60 9.13 2kheA2 GLU 6 HA 0.19 0.19 0.95 -0.75 4.29 4.86 2kheA2 GLU 6 HB2 0.05 0.17 0.00 -0.04 2.09 2.27 2kheA2 GLU 6 HB3 0.07 -0.07 -0.03 -0.04 1.99 1.92 2kheA2 GLU 6 HG2 0.05 -0.02 -0.28 -0.04 2.34 2.05 2kheA2 GLU 6 HG3 0.05 -0.02 -0.10 -0.04 2.34 2.23 2kheA2 PHE 7 H 0.24 0.26 0.14 -0.55 8.34 8.43 2kheA2 PHE 7 HA 0.03 -0.00 0.96 -0.75 4.62 4.86 2kheA2 PHE 7 HB2 0.01 0.02 0.05 -0.04 3.15 3.19 2kheA2 PHE 7 HB3 0.02 0.01 -0.04 -0.04 3.06 3.00 2kheA2 PHE 7 HD2 0.01 -0.09 -0.50 -0.04 7.28 6.67 2kheA2 PHE 7 HE2 0.01 0.00 -0.17 -0.04 7.38 7.18 2kheA2 PHE 7 HZ 0.00 0.00 -0.14 -0.04 7.32 7.14 2kheA2 ASP 8 H 0.03 0.51 0.21 -0.55 8.40 8.60 2kheA2 ASP 8 HA 0.06 0.11 0.40 -0.75 4.63 4.44 2kheA2 ASP 8 HB2 0.02 0.32 0.36 -0.04 2.71 3.38 2kheA2 ASP 8 HB3 0.03 -0.21 0.20 -0.04 2.70 2.68 2kheA2 PRO 9 HA 0.05 0.14 0.45 -0.51 4.44 4.57 2kheA2 PRO 9 HB2 0.03 0.05 0.06 -0.04 2.28 2.38 2kheA2 PRO 9 HB3 0.03 0.07 0.15 -0.04 2.02 2.23 2kheA2 PRO 9 HG2 0.03 0.03 0.06 -0.04 2.03 2.11 2kheA2 PRO 9 HG3 0.03 0.08 0.10 -0.04 2.03 2.20 2kheA2 PRO 9 HD2 0.04 0.08 0.27 -0.04 3.68 4.03 2kheA2 PRO 9 HD3 0.04 0.19 0.22 -0.04 3.65 4.06 2kheA2 ARG 10 H 0.04 0.04 -0.39 -0.55 8.46 7.60 2kheA2 ARG 10 HA 0.03 0.21 0.79 -0.75 4.34 4.62 2kheA2 ARG 10 HB2 0.02 0.03 0.15 -0.04 1.90 2.06 2kheA2 ARG 10 HB3 0.02 0.03 0.01 -0.04 1.80 1.81 2kheA2 ARG 10 HG2 0.02 -0.03 -0.10 -0.04 1.67 1.52 2kheA2 ARG 10 HG3 0.01 0.04 0.02 -0.04 1.67 1.70 2kheA2 ARG 10 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 2kheA2 ARG 10 HD3 0.01 0.02 0.03 -0.04 3.22 3.25 2kheA2 ALA 11 H 0.05 0.14 -0.03 -0.55 8.40 8.02 2kheA2 ALA 11 HA 0.07 0.04 0.36 -0.75 4.34 4.05 2kheA2 ALA 11 HB3 0.11 0.07 -0.19 -0.04 1.41 1.37 2kheA2 GLU 12 H 0.12 0.42 -0.34 -0.55 8.60 8.25 2kheA2 GLU 12 HA 0.07 0.03 0.28 -0.75 4.29 3.91 2kheA2 GLU 12 HB2 0.06 0.04 -0.01 -0.04 2.09 2.15 2kheA2 GLU 12 HB3 0.02 0.01 -0.10 -0.04 1.99 1.88 2kheA2 GLU 12 HG2 0.17 0.03 -0.07 -0.04 2.34 2.43 2kheA2 GLU 12 HG3 0.06 0.03 -0.03 -0.04 2.34 2.36 2kheA2 LYS 13 H 0.04 0.22 -0.47 -0.55 8.42 7.66 2kheA2 LYS 13 HA 0.01 0.07 0.47 -0.75 4.32 4.11 2kheA2 LYS 13 HB2 0.02 0.15 0.17 -0.04 1.87 2.17 2kheA2 LYS 13 HB3 0.02 -0.01 -0.01 -0.04 1.79 1.74 2kheA2 LYS 13 HG2 0.02 -0.02 0.02 -0.04 1.46 1.43 2kheA2 LYS 13 HG3 0.02 0.03 0.07 -0.04 1.46 1.54 2kheA2 LYS 13 HD2 0.01 -0.02 0.05 -0.04 1.69 1.68 2kheA2 LYS 13 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2kheA2 LYS 13 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2kheA2 LYS 13 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2kheA2 GLU 14 H 0.04 0.43 -0.05 -0.55 8.60 8.48 2kheA2 GLU 14 HA 0.03 0.03 0.42 -0.75 4.29 4.01 2kheA2 GLU 14 HB2 0.05 -0.00 0.18 -0.04 2.09 2.27 2kheA2 GLU 14 HB3 0.04 0.08 0.11 -0.04 1.99 2.18 2kheA2 GLU 14 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 2kheA2 GLU 14 HG3 0.02 -0.05 0.03 -0.04 2.34 2.30 2kheA2 LEU 15 H 0.05 0.51 -0.45 -0.55 8.37 7.93 2kheA2 LEU 15 HA 0.04 -0.00 0.45 -0.75 4.35 4.09 2kheA2 LEU 15 HB2 0.10 0.06 -0.02 -0.04 1.64 1.74 2kheA2 LEU 15 HB3 -0.00 0.11 0.08 -0.04 1.64 1.79 2kheA2 LEU 15 HG -0.08 -0.02 -0.09 -0.04 1.64 1.42 2kheA2 LEU 15 HD13 -0.05 0.00 -0.25 -0.04 0.93 0.60 2kheA2 LEU 15 HD23 0.09 -0.02 -0.06 -0.04 0.89 0.85 2kheA2 GLU 16 H 0.00 0.47 -0.04 -0.55 8.60 8.49 2kheA2 GLU 16 HA -0.02 0.00 0.36 -0.75 4.29 3.88 2kheA2 GLU 16 HB2 -0.00 0.09 0.18 -0.04 2.09 2.31 2kheA2 GLU 16 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 2kheA2 GLU 16 HG2 -0.03 -0.05 0.03 -0.04 2.34 2.25 2kheA2 GLU 16 HG3 -0.03 0.12 0.09 -0.04 2.34 2.48 2kheA2 LYS 17 H 0.01 0.31 -0.43 -0.55 8.42 7.75 2kheA2 LYS 17 HA 0.01 -0.01 0.40 -0.75 4.32 3.96 2kheA2 LYS 17 HB2 0.02 0.11 0.11 -0.04 1.87 2.07 2kheA2 LYS 17 HB3 0.02 -0.09 -0.01 -0.04 1.79 1.67 2kheA2 LYS 17 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 2kheA2 LYS 17 HG3 0.01 0.27 0.02 -0.04 1.46 1.73 2kheA2 LYS 17 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.60 2kheA2 LYS 17 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 2kheA2 LYS 17 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 2kheA2 LYS 17 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 2kheA2 LEU 18 H 0.02 0.25 -0.36 -0.55 8.37 7.74 2kheA2 LEU 18 HA 0.05 -0.05 0.36 -0.75 4.35 3.96 2kheA2 LEU 18 HB2 0.00 0.27 0.09 -0.04 1.64 1.96 2kheA2 LEU 18 HB3 0.03 -0.22 0.13 -0.04 1.64 1.54 2kheA2 LEU 18 HG 0.06 0.29 0.15 -0.04 1.64 2.11 2kheA2 LEU 18 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.88 2kheA2 LEU 18 HD23 0.20 -0.05 0.06 -0.04 0.89 1.06 2kheA2 ASP 19 H 0.05 0.02 0.16 -0.55 8.40 8.09 2kheA2 ASP 19 HA 0.01 0.13 0.45 -0.75 4.63 4.48 2kheA2 ASP 19 HB2 0.06 0.09 0.19 -0.04 2.71 3.01 2kheA2 ASP 19 HB3 0.02 -0.21 0.11 -0.04 2.70 2.57 2kheA2 ARG 20 H -0.00 0.17 0.21 -0.55 8.46 8.29 2kheA2 ARG 20 HA -0.02 0.19 0.39 -0.75 4.34 4.15 2kheA2 ARG 20 HB2 -0.01 -0.09 0.17 -0.04 1.90 1.94 2kheA2 ARG 20 HB3 -0.01 0.03 0.02 -0.04 1.80 1.79 2kheA2 ARG 20 HG2 -0.01 0.07 0.09 -0.04 1.67 1.78 2kheA2 ARG 20 HG3 -0.01 0.04 0.14 -0.04 1.67 1.81 2kheA2 ARG 20 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.20 2kheA2 ARG 20 HD3 -0.01 0.04 0.04 -0.04 3.22 3.26 2kheA2 GLU 21 H -0.01 0.08 -0.11 -0.55 8.60 8.01 2kheA2 GLU 21 HA -0.02 0.11 0.36 -0.75 4.29 3.98 2kheA2 GLU 21 HB2 -0.00 -0.07 0.07 -0.04 2.09 2.05 2kheA2 GLU 21 HB3 -0.01 0.06 -0.04 -0.04 1.99 1.96 2kheA2 GLU 21 HG2 -0.00 0.05 0.03 -0.04 2.34 2.38 2kheA2 GLU 21 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.31 2kheA2 VAL 22 H -0.04 0.03 -0.31 -0.55 8.24 7.37 2kheA2 VAL 22 HA -0.15 0.04 0.36 -0.75 4.13 3.63 2kheA2 VAL 22 HB -0.14 0.13 0.09 -0.04 2.12 2.15 2kheA2 VAL 22 HG13 -0.88 -0.01 -0.11 -0.04 0.97 -0.07 2kheA2 VAL 22 HG23 0.03 -0.02 0.04 -0.04 0.95 0.96 2kheA2 ALA 23 H -0.08 0.74 -0.14 -0.55 8.40 8.38 2kheA2 ALA 23 HA -0.09 -0.02 0.28 -0.75 4.34 3.76 2kheA2 ALA 23 HB3 -0.05 0.07 -0.01 -0.04 1.41 1.38 2kheA2 ARG 24 H -0.05 0.52 -0.24 -0.55 8.46 8.14 2kheA2 ARG 24 HA -0.04 -0.01 0.39 -0.75 4.34 3.93 2kheA2 ARG 24 HB2 -0.03 0.15 0.12 -0.04 1.90 2.10 2kheA2 ARG 24 HB3 -0.02 -0.05 0.00 -0.04 1.80 1.70 2kheA2 ARG 24 HG2 -0.03 -0.04 0.02 -0.04 1.67 1.59 2kheA2 ARG 24 HG3 -0.03 0.09 0.06 -0.04 1.67 1.75 2kheA2 ARG 24 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2kheA2 ARG 24 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2kheA2 ARG 25 H -0.06 0.44 -0.22 -0.55 8.46 8.08 2kheA2 ARG 25 HA -0.00 -0.01 0.38 -0.75 4.34 3.95 2kheA2 ARG 25 HB2 -0.04 -0.01 0.10 -0.04 1.90 1.90 2kheA2 ARG 25 HB3 -0.11 0.14 0.22 -0.04 1.80 2.01 2kheA2 ARG 25 HG2 -0.11 -0.01 -0.22 -0.04 1.67 1.29 2kheA2 ARG 25 HG3 -0.02 -0.04 0.02 -0.04 1.67 1.59 2kheA2 ARG 25 HD2 -0.05 -0.04 -0.04 -0.04 3.22 3.04 2kheA2 ARG 25 HD3 -0.03 -0.03 -0.06 -0.04 3.22 3.06 2kheA2 ILE 26 H -0.07 0.63 -0.22 -0.55 8.25 8.03 2kheA2 ILE 26 HA 0.04 0.01 0.41 -0.75 4.18 3.88 2kheA2 ILE 26 HB -0.01 0.13 0.13 -0.04 1.89 2.09 2kheA2 ILE 26 HG12 -0.17 -0.06 -0.09 -0.04 1.49 1.13 2kheA2 ILE 26 HG13 -0.23 0.15 -0.08 -0.04 1.21 1.02 2kheA2 ILE 26 HG23 0.13 -0.03 -0.18 -0.04 0.93 0.82 2kheA2 ILE 26 HD13 -0.17 -0.03 -0.16 -0.04 0.88 0.48 2kheA2 LEU 27 H -0.00 0.59 0.04 -0.55 8.37 8.45 2kheA2 LEU 27 HA 0.05 0.01 0.32 -0.75 4.35 3.97 2kheA2 LEU 27 HB2 -0.04 0.06 0.16 -0.04 1.64 1.78 2kheA2 LEU 27 HB3 -0.06 -0.00 -0.02 -0.04 1.64 1.52 2kheA2 LEU 27 HG -0.12 0.08 0.04 -0.04 1.64 1.60 2kheA2 LEU 27 HD13 -0.12 -0.01 -0.07 -0.04 0.93 0.68 2kheA2 LEU 27 HD23 -0.40 -0.01 -0.04 -0.04 0.89 0.39 2kheA2 ARG 28 H 0.02 0.60 -0.12 -0.55 8.46 8.41 2kheA2 ARG 28 HA 0.00 0.02 0.34 -0.75 4.34 3.95 2kheA2 ARG 28 HB2 0.03 0.19 0.12 -0.04 1.90 2.21 2kheA2 ARG 28 HB3 0.03 -0.04 -0.05 -0.04 1.80 1.70 2kheA2 ARG 28 HG2 -0.00 -0.03 0.01 -0.04 1.67 1.62 2kheA2 ARG 28 HG3 -0.00 0.04 0.06 -0.04 1.67 1.72 2kheA2 ARG 28 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2kheA2 ARG 28 HD3 0.01 0.01 -0.07 -0.04 3.22 3.13 2kheA2 PHE 29 H 0.17 0.48 -0.33 -0.55 8.34 8.10 2kheA2 PHE 29 HA -0.01 -0.06 0.44 -0.75 4.62 4.23 2kheA2 PHE 29 HB2 -0.01 0.00 0.19 -0.04 3.15 3.30 2kheA2 PHE 29 HB3 -0.01 0.23 0.28 -0.04 3.06 3.52 2kheA2 PHE 29 HD2 -0.00 0.03 -0.01 -0.04 7.28 7.25 2kheA2 PHE 29 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.35 2kheA2 PHE 29 HZ 0.13 0.07 0.08 -0.04 7.32 7.56 2kheA2 LEU 30 H 0.06 0.56 -0.37 -0.55 8.37 8.07 2kheA2 LEU 30 HA -0.41 -0.02 0.70 -0.75 4.35 3.87 2kheA2 LEU 30 HB2 0.07 0.16 0.11 -0.04 1.64 1.94 2kheA2 LEU 30 HB3 -0.06 -0.03 -0.02 -0.04 1.64 1.49 2kheA2 LEU 30 HG 0.21 0.01 -0.10 -0.04 1.64 1.72 2kheA2 LEU 30 HD13 0.23 -0.03 -0.15 -0.04 0.93 0.95 2kheA2 LEU 30 HD23 -0.34 -0.02 -0.06 -0.04 0.89 0.43 2kheA2 ARG 31 H -0.03 0.61 0.09 -0.55 8.46 8.58 2kheA2 ARG 31 HA -0.03 0.11 0.57 -0.75 4.34 4.23 2kheA2 ARG 31 HB2 -0.01 0.01 0.04 -0.04 1.90 1.89 2kheA2 ARG 31 HB3 -0.02 -0.02 0.07 -0.04 1.80 1.80 2kheA2 ARG 31 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.57 2kheA2 ARG 31 HG3 0.00 0.02 0.01 -0.04 1.67 1.67 2kheA2 ARG 31 HD2 0.03 -0.05 -0.09 -0.04 3.22 3.07 2kheA2 ARG 31 HD3 -0.00 -0.01 -0.17 -0.04 3.22 2.99 2kheA2 GLU 32 H -0.10 0.20 -0.46 -0.55 8.60 7.69 2kheA2 GLU 32 HA -0.04 0.20 0.91 -0.75 4.29 4.60 2kheA2 GLU 32 HB2 -0.03 0.00 0.10 -0.04 2.09 2.13 2kheA2 GLU 32 HB3 -0.02 -0.04 -0.02 -0.04 1.99 1.87 2kheA2 GLU 32 HG2 -0.01 0.02 -0.07 -0.04 2.34 2.24 2kheA2 GLU 32 HG3 0.00 -0.06 -0.06 -0.04 2.34 2.18 2kheA2 ARG 33 H -0.19 0.25 0.12 -0.55 8.46 8.10 2kheA2 ARG 33 HA -0.10 0.06 0.46 -0.75 4.34 4.01 2kheA2 ARG 33 HB2 -0.76 0.15 0.36 -0.04 1.90 1.60 2kheA2 ARG 33 HB3 -0.19 -0.03 0.10 -0.04 1.80 1.65 2kheA2 ARG 33 HG2 -0.06 -0.08 0.18 -0.04 1.67 1.68 2kheA2 ARG 33 HG3 0.08 -0.01 0.16 -0.04 1.67 1.86 2kheA2 ARG 33 HD2 0.12 -0.00 0.05 -0.04 3.22 3.35 2kheA2 ARG 33 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 2kheA2 VAL 34 H -0.50 0.37 0.21 -0.55 8.24 7.77 2kheA2 VAL 34 HA -0.16 -0.01 0.35 -0.75 4.13 3.55 2kheA2 VAL 34 HB -0.29 0.19 0.20 -0.04 2.12 2.18 2kheA2 VAL 34 HG13 -0.20 0.00 -0.11 -0.04 0.97 0.62 2kheA2 VAL 34 HG23 -0.57 -0.03 0.07 -0.04 0.95 0.37 2kheA2 ALA 35 H -0.15 0.10 -0.60 -0.55 8.40 7.20 2kheA2 ALA 35 HA -0.04 0.02 0.28 -0.75 4.34 3.85 2kheA2 ALA 35 HB3 -0.04 -0.03 -0.16 -0.04 1.41 1.14 2kheA2 THR 36 H -0.06 0.39 -0.34 -0.55 8.28 7.72 2kheA2 THR 36 HA -0.02 -0.00 0.40 -0.75 4.39 4.02 2kheA2 THR 36 HB -0.02 -0.13 0.03 -0.04 4.32 4.17 2kheA2 THR 36 HG23 -0.02 -0.06 0.05 -0.04 1.22 1.15 2kheA2 LEU 37 H -0.06 0.60 -0.16 -0.55 8.37 8.20 2kheA2 LEU 37 HA -0.02 -0.16 0.34 -0.75 4.35 3.76 2kheA2 LEU 37 HB2 -0.08 0.18 0.11 -0.04 1.64 1.82 2kheA2 LEU 37 HB3 -0.05 0.03 -0.02 -0.04 1.64 1.56 2kheA2 LEU 37 HG -0.05 0.21 -0.10 -0.04 1.64 1.65 2kheA2 LEU 37 HD13 -0.01 -0.05 -0.11 -0.04 0.93 0.71 2kheA2 LEU 37 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 2kheA2 GLU 38 H -0.01 0.01 0.20 -0.55 8.60 8.26 2kheA2 GLU 38 HA 0.02 0.14 0.32 -0.75 4.29 4.02 2kheA2 GLU 38 HB2 -0.00 -0.11 0.10 -0.04 2.09 2.03 2kheA2 GLU 38 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 2kheA2 GLU 38 HG2 0.01 -0.05 0.05 -0.04 2.34 2.30 2kheA2 GLU 38 HG3 0.01 0.09 0.09 -0.04 2.34 2.49 2kheA2 ASP 39 H -0.06 -0.03 -0.48 -0.55 8.40 7.29 2kheA2 ASP 39 HA -0.19 0.37 0.84 -0.75 4.63 4.89 2kheA2 ASP 39 HB2 -0.18 -0.20 -0.11 -0.04 2.71 2.18 2kheA2 ASP 39 HB3 -0.07 0.12 -0.06 -0.04 2.70 2.65 2kheA2 PRO 40 HA -0.21 0.13 0.36 -0.51 4.44 4.22 2kheA2 PRO 40 HB2 -0.36 -0.09 -0.08 -0.04 2.28 1.71 2kheA2 PRO 40 HB3 -0.52 0.11 -0.02 -0.04 2.02 1.55 2kheA2 PRO 40 HG2 -0.67 -0.05 -0.10 -0.04 2.03 1.17 2kheA2 PRO 40 HG3 -1.60 0.06 -0.09 -0.04 2.03 0.37 2kheA2 PRO 40 HD2 -0.60 0.07 0.16 -0.04 3.68 3.26 2kheA2 PRO 40 HD3 -1.65 0.40 0.06 -0.04 3.65 2.42 2kheA2 ARG 41 H -0.43 0.12 -0.67 -0.55 8.46 6.93 2kheA2 ARG 41 HA -1.13 0.15 0.64 -0.75 4.34 3.25 2kheA2 ARG 41 HB2 -0.50 0.01 0.03 -0.04 1.90 1.39 2kheA2 ARG 41 HB3 -0.50 0.06 0.17 -0.04 1.80 1.49 2kheA2 ARG 41 HG2 -4.62 0.01 -0.10 -0.04 1.67 -3.09 2kheA2 ARG 41 HG3 -1.29 -0.06 -0.20 -0.04 1.67 0.08 2kheA2 ARG 41 HD2 -0.41 0.04 -0.00 -0.04 3.22 2.81 2kheA2 ARG 41 HD3 -0.59 -0.03 -0.05 -0.04 3.22 2.51 2kheA2 SER 42 H 0.06 0.14 -0.56 -0.55 8.46 7.55 2kheA2 SER 42 HA 0.12 0.23 0.95 -0.75 4.49 5.04 2kheA2 SER 42 HB2 0.00 0.12 -0.03 -0.04 3.95 4.00 2kheA2 SER 42 HB3 0.06 -0.03 0.03 -0.04 3.93 3.96 2kheA2 LEU 43 H 0.26 0.11 0.03 -0.55 8.37 8.22 2kheA2 LEU 43 HA 0.22 0.21 0.80 -0.75 4.35 4.82 2kheA2 LEU 43 HB2 0.35 0.00 0.14 -0.04 1.64 2.09 2kheA2 LEU 43 HB3 0.50 -0.03 0.28 -0.04 1.64 2.36 2kheA2 LEU 43 HG 0.13 -0.01 -0.10 -0.04 1.64 1.62 2kheA2 LEU 43 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 2kheA2 LEU 43 HD23 0.22 0.02 0.05 -0.04 0.89 1.14 2kheA2 GLY 44 H 0.36 0.26 -0.60 -0.55 8.43 7.90 2kheA2 GLY 44 HA2 -0.13 0.14 0.71 -0.51 4.01 4.21 2kheA2 GLY 44 HA3 -0.25 -0.04 0.19 -0.51 4.01 3.40 2kheA2 GLU 45 H -0.73 0.48 0.33 -0.55 8.60 8.14 2kheA2 GLU 45 HA -1.15 0.23 0.96 -0.75 4.29 3.58 2kheA2 GLU 45 HB2 -0.37 0.06 0.09 -0.04 2.09 1.83 2kheA2 GLU 45 HB3 -0.30 -0.03 -0.08 -0.04 1.99 1.54 2kheA2 GLU 45 HG2 -0.34 -0.05 0.08 -0.04 2.34 1.99 2kheA2 GLU 45 HG3 -0.33 0.14 -0.21 -0.04 2.34 1.91 2kheA2 PRO 46 HA -0.36 0.14 0.58 -0.51 4.44 4.29 2kheA2 PRO 46 HB2 -0.06 0.14 0.02 -0.04 2.28 2.35 2kheA2 PRO 46 HB3 0.12 -0.03 0.11 -0.04 2.02 2.18 2kheA2 PRO 46 HG2 -0.18 0.04 0.05 -0.04 2.03 1.91 2kheA2 PRO 46 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 2kheA2 PRO 46 HD2 -0.49 0.09 0.24 -0.04 3.68 3.49 2kheA2 PRO 46 HD3 -1.18 0.16 0.20 -0.04 3.65 2.79 2kheA2 LEU 47 H -0.03 0.29 0.35 -0.55 8.37 8.43 2kheA2 LEU 47 HA -0.08 0.08 0.51 -0.75 4.35 4.11 2kheA2 LEU 47 HB2 0.09 -0.09 0.11 -0.04 1.64 1.70 2kheA2 LEU 47 HB3 0.04 -0.04 -0.15 -0.04 1.64 1.45 2kheA2 LEU 47 HG 0.15 -0.08 -0.11 -0.04 1.64 1.56 2kheA2 LEU 47 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2kheA2 LEU 47 HD23 0.01 -0.04 -0.28 -0.04 0.89 0.54 2kheA2 ARG 48 H -0.06 0.14 0.04 -0.55 8.46 8.02 2kheA2 ARG 48 HA -0.04 0.23 0.88 -0.75 4.34 4.66 2kheA2 ARG 48 HB2 -0.06 -0.03 0.17 -0.04 1.90 1.94 2kheA2 ARG 48 HB3 -0.04 0.00 0.04 -0.04 1.80 1.75 2kheA2 ARG 48 HG2 -0.06 0.11 -0.26 -0.04 1.67 1.42 2kheA2 ARG 48 HG3 -0.08 0.08 -0.19 -0.04 1.67 1.43 2kheA2 ARG 48 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.09 2kheA2 ARG 48 HD3 -0.05 0.01 -0.05 -0.04 3.22 3.08 2kheA2 GLY 49 H -0.03 0.37 -0.05 -0.55 8.43 8.17 2kheA2 GLY 49 HA2 -0.04 0.18 0.70 -0.51 4.01 4.34 2kheA2 GLY 49 HA3 -0.03 -0.10 0.21 -0.51 4.01 3.58 2kheA2 PRO 50 HA -0.02 0.13 0.44 -0.51 4.44 4.48 2kheA2 PRO 50 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 2kheA2 PRO 50 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 2kheA2 PRO 50 HG2 -0.02 -0.05 0.12 -0.04 2.03 2.04 2kheA2 PRO 50 HG3 -0.02 0.07 0.09 -0.04 2.03 2.12 2kheA2 PRO 50 HD2 -0.03 0.05 0.23 -0.04 3.68 3.89 2kheA2 PRO 50 HD3 -0.03 0.18 0.17 -0.04 3.65 3.93 2kheA2 GLU 51 H -0.01 0.00 -0.07 -0.55 8.60 7.98 2kheA2 GLU 51 HA 0.00 0.12 0.51 -0.75 4.29 4.17 2kheA2 GLU 51 HB2 0.01 -0.15 0.13 -0.04 2.09 2.04 2kheA2 GLU 51 HB3 0.02 0.02 -0.01 -0.04 1.99 1.98 2kheA2 GLU 51 HG2 0.00 0.04 0.00 -0.04 2.34 2.34 2kheA2 GLU 51 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.27 2kheA2 LEU 52 H 0.03 -0.05 -0.07 -0.55 8.37 7.73 2kheA2 LEU 52 HA 0.09 -0.02 0.25 -0.75 4.35 3.92 2kheA2 LEU 52 HB2 0.18 -0.04 -0.13 -0.04 1.64 1.61 2kheA2 LEU 52 HB3 0.16 -0.02 0.00 -0.04 1.64 1.75 2kheA2 LEU 52 HG 0.01 -0.12 -0.18 -0.04 1.64 1.31 2kheA2 LEU 52 HD13 0.00 0.02 -0.45 -0.04 0.93 0.46 2kheA2 LEU 52 HD23 0.04 0.01 -0.16 -0.04 0.89 0.73 2kheA2 GLY 53 H -0.22 -0.03 0.08 -0.55 8.43 7.72 2kheA2 GLY 53 HA2 -0.09 0.32 0.90 -0.51 4.01 4.64 2kheA2 GLY 53 HA3 -0.17 -0.02 0.35 -0.51 4.01 3.66 2kheA2 ARG 54 H -0.74 0.10 0.13 -0.55 8.46 7.41 2kheA2 ARG 54 HA -0.14 0.19 0.78 -0.75 4.34 4.42 2kheA2 ARG 54 HB2 -0.13 -0.05 0.06 -0.04 1.90 1.74 2kheA2 ARG 54 HB3 0.02 -0.00 0.01 -0.04 1.80 1.78 2kheA2 ARG 54 HG2 -0.02 0.14 0.13 -0.04 1.67 1.88 2kheA2 ARG 54 HG3 -0.05 -0.00 -0.22 -0.04 1.67 1.36 2kheA2 ARG 54 HD2 0.07 -0.03 0.01 -0.04 3.22 3.23 2kheA2 ARG 54 HD3 0.04 0.03 0.01 -0.04 3.22 3.26 2kheA2 PHE 55 H 0.04 0.25 0.19 -0.55 8.34 8.26 2kheA2 PHE 55 HA 0.13 0.06 0.73 -0.75 4.62 4.78 2kheA2 PHE 55 HB2 -0.03 -0.07 -0.06 -0.04 3.15 2.95 2kheA2 PHE 55 HB3 0.01 0.11 -0.04 -0.04 3.06 3.10 2kheA2 PHE 55 HD2 -0.22 -0.06 0.03 -0.04 7.28 6.99 2kheA2 PHE 55 HE2 -0.40 -0.03 0.02 -0.04 7.38 6.93 2kheA2 PHE 55 HZ -0.14 0.00 0.01 -0.04 7.32 7.15 2kheA2 TRP 56 H 0.48 0.36 0.42 -0.55 7.97 8.69 2kheA2 TRP 56 HA -0.02 0.23 0.84 -0.75 4.62 4.91 2kheA2 TRP 56 HB2 0.03 -0.13 -0.01 -0.04 3.23 3.08 2kheA2 TRP 56 HB3 -0.05 -0.01 -0.09 -0.04 3.23 3.04 2kheA2 TRP 56 HD1 -1.37 -0.03 -0.29 -0.04 7.22 5.49 2kheA2 TRP 56 HE1 -0.32 -0.08 -0.14 -0.04 10.20 9.62 2kheA2 TRP 56 HE3 -0.01 -0.09 -0.17 -0.04 7.59 7.27 2kheA2 TRP 56 HZ2 -0.07 0.25 -0.04 -0.04 7.44 7.54 2kheA2 TRP 56 HZ3 -0.02 -0.01 -0.01 -0.04 7.13 7.04 2kheA2 TRP 56 HH2 -0.04 0.03 0.04 -0.04 7.19 7.18 2kheA2 LYS 57 H -0.76 0.43 0.23 -0.55 8.42 7.76 2kheA2 LYS 57 HA 0.03 0.18 1.17 -0.75 4.32 4.95 2kheA2 LYS 57 HB2 -0.03 0.03 -0.02 -0.04 1.87 1.81 2kheA2 LYS 57 HB3 -0.11 -0.04 -0.13 -0.04 1.79 1.48 2kheA2 LYS 57 HG2 -0.34 0.02 0.21 -0.04 1.46 1.30 2kheA2 LYS 57 HG3 -0.13 0.01 -0.24 -0.04 1.46 1.05 2kheA2 LYS 57 HD2 -0.12 -0.04 -0.08 -0.04 1.69 1.41 2kheA2 LYS 57 HD3 -0.06 0.12 -0.09 -0.04 1.68 1.61 2kheA2 LYS 57 HE2 -0.08 -0.08 -0.13 -0.04 2.99 2.66 2kheA2 LYS 57 HE3 -0.23 0.23 -0.18 -0.04 2.99 2.77 2kheA2 TYR 58 H 0.26 0.70 0.41 -0.55 8.29 9.11 2kheA2 TYR 58 HA 0.14 0.36 1.17 -0.75 4.56 5.47 2kheA2 TYR 58 HB2 0.22 -0.10 0.08 -0.04 3.06 3.22 2kheA2 TYR 58 HB3 0.36 0.06 0.11 -0.04 2.98 3.47 2kheA2 TYR 58 HD2 0.22 0.09 -0.09 -0.04 7.15 7.33 2kheA2 TYR 58 HE2 0.12 -0.05 -0.12 -0.04 6.85 6.77 2kheA2 ARG 59 H 0.24 0.40 0.26 -0.55 8.46 8.81 2kheA2 ARG 59 HA 0.02 0.24 1.06 -0.75 4.34 4.90 2kheA2 ARG 59 HB2 0.01 0.03 -0.07 -0.04 1.90 1.83 2kheA2 ARG 59 HB3 0.04 0.02 0.13 -0.04 1.80 1.95 2kheA2 ARG 59 HG2 -0.02 -0.08 -0.21 -0.04 1.67 1.32 2kheA2 ARG 59 HG3 -0.04 -0.01 -0.18 -0.04 1.67 1.41 2kheA2 ARG 59 HD2 -0.02 0.01 -0.08 -0.04 3.22 3.09 2kheA2 ARG 59 HD3 -0.00 0.00 -0.05 -0.04 3.22 3.12 2kheA2 VAL 60 H -0.07 0.71 0.16 -0.55 8.24 8.50 2kheA2 VAL 60 HA -0.48 0.22 0.97 -0.75 4.13 4.08 2kheA2 VAL 60 HB -0.14 -0.06 0.11 -0.04 2.12 1.99 2kheA2 VAL 60 HG13 -0.32 0.01 -0.13 -0.04 0.97 0.49 2kheA2 VAL 60 HG23 -0.69 0.05 -0.23 -0.04 0.95 0.04 2kheA2 GLY 61 H -0.12 0.27 -0.01 -0.55 8.43 8.03 2kheA2 GLY 61 HA2 -0.03 0.08 0.39 -0.51 4.01 3.93 2kheA2 GLY 61 HA3 -0.01 0.03 0.39 -0.51 4.01 3.91 2kheA2 ASP 62 H 0.06 0.35 0.46 -0.55 8.40 8.72 2kheA2 ASP 62 HA -0.19 0.22 0.81 -0.75 4.63 4.72 2kheA2 ASP 62 HB2 -0.38 -0.09 0.27 -0.04 2.71 2.48 2kheA2 ASP 62 HB3 -0.06 0.08 0.04 -0.04 2.70 2.72 2kheA2 TYR 63 H -0.05 0.42 -0.04 -0.55 8.29 8.06 2kheA2 TYR 63 HA -0.33 -0.08 1.01 -0.75 4.56 4.40 2kheA2 TYR 63 HB2 -0.15 0.08 0.08 -0.04 3.06 3.03 2kheA2 TYR 63 HB3 -0.09 0.05 -0.09 -0.04 2.98 2.81 2kheA2 TYR 63 HD2 -0.09 0.00 -0.10 -0.04 7.15 6.92 2kheA2 TYR 63 HE2 0.03 -0.01 -0.00 -0.04 6.85 6.83 2kheA2 ARG 64 H 0.03 0.55 0.23 -0.55 8.46 8.71 2kheA2 ARG 64 HA 0.04 0.27 1.05 -0.75 4.34 4.95 2kheA2 ARG 64 HB2 0.02 0.06 0.05 -0.04 1.90 1.99 2kheA2 ARG 64 HB3 0.03 0.11 -0.06 -0.04 1.80 1.83 2kheA2 ARG 64 HG2 -0.04 -0.23 -0.35 -0.04 1.67 1.02 2kheA2 ARG 64 HG3 0.00 0.12 -0.10 -0.04 1.67 1.65 2kheA2 ARG 64 HD2 0.00 0.19 -0.11 -0.04 3.22 3.27 2kheA2 ARG 64 HD3 -0.00 0.07 -0.02 -0.04 3.22 3.23 2kheA2 LEU 65 H 0.11 0.66 0.24 -0.55 8.37 8.83 2kheA2 LEU 65 HA 0.09 0.17 1.07 -0.75 4.35 4.92 2kheA2 LEU 65 HB2 0.25 -0.05 0.13 -0.04 1.64 1.92 2kheA2 LEU 65 HB3 0.11 0.03 -0.00 -0.04 1.64 1.74 2kheA2 LEU 65 HG 0.11 0.02 -0.29 -0.04 1.64 1.43 2kheA2 LEU 65 HD13 0.15 0.00 -0.14 -0.04 0.93 0.90 2kheA2 LEU 65 HD23 0.10 -0.00 -0.30 -0.04 0.89 0.65 2kheA2 ILE 66 H 0.05 0.42 0.16 -0.55 8.25 8.33 2kheA2 ILE 66 HA 0.08 0.25 0.98 -0.75 4.18 4.73 2kheA2 ILE 66 HB -0.02 -0.22 0.27 -0.04 1.89 1.88 2kheA2 ILE 66 HG12 0.02 -0.03 -0.10 -0.04 1.49 1.35 2kheA2 ILE 66 HG13 0.03 -0.01 -0.06 -0.04 1.21 1.12 2kheA2 ILE 66 HG23 -0.06 0.02 -0.09 -0.04 0.93 0.76 2kheA2 ILE 66 HD13 0.03 0.03 -0.29 -0.04 0.88 0.62 2kheA2 CYS 67 H 0.22 0.58 0.39 -0.55 8.50 9.15 2kheA2 CYS 67 HA 0.07 -0.03 1.16 -0.75 4.58 5.02 2kheA2 CYS 67 HB2 0.42 0.04 -0.15 -0.04 2.97 3.24 2kheA2 CYS 67 HB3 0.08 -0.05 -0.32 -0.04 2.97 2.64 2kheA2 HIS 68 H 0.20 0.66 0.30 -0.55 8.41 9.02 2kheA2 HIS 68 HA 0.34 0.01 1.09 -0.75 4.63 5.31 2kheA2 HIS 68 HB2 0.32 -0.01 0.08 -0.04 3.26 3.62 2kheA2 HIS 68 HB3 0.18 -0.01 0.22 -0.04 3.20 3.54 2kheA2 HIS 68 HD2 0.20 -0.17 0.04 -0.04 6.97 7.00 2kheA2 HIS 68 HE1 0.05 -0.04 0.02 -0.04 7.75 7.73 2kheA2 ILE 69 H 0.32 0.12 0.09 -0.55 8.25 8.23 2kheA2 ILE 69 HA 0.02 0.12 0.52 -0.75 4.18 4.10 2kheA2 ILE 69 HB -0.04 -0.02 0.07 -0.04 1.89 1.85 2kheA2 ILE 69 HG12 -0.11 0.06 -0.18 -0.04 1.49 1.22 2kheA2 ILE 69 HG13 0.08 -0.09 -0.14 -0.04 1.21 1.02 2kheA2 ILE 69 HG23 -0.10 0.02 -0.26 -0.04 0.93 0.55 2kheA2 ILE 69 HD13 -0.93 0.02 -0.26 -0.04 0.88 -0.33 2kheA2 GLN 70 H -0.02 0.69 0.18 -0.55 8.47 8.78 2kheA2 GLN 70 HA -0.16 0.14 0.83 -0.75 4.36 4.41 2kheA2 GLN 70 HB2 -0.05 0.20 0.30 -0.04 2.15 2.57 2kheA2 GLN 70 HB3 -0.06 -0.14 0.12 -0.04 2.02 1.89 2kheA2 GLN 70 HG2 -0.08 -0.03 0.00 -0.04 2.40 2.26 2kheA2 GLN 70 HG3 -0.30 0.01 -0.08 -0.04 2.39 1.97 2kheA2 GLN 70 HE21 -0.64 -0.06 -0.16 -0.04 6.97 6.06 2kheA2 GLN 70 HE22 0.02 -0.02 0.08 -0.04 7.69 7.73 2kheA2 ASP 71 H -0.03 0.34 0.03 -0.55 8.40 8.19 2kheA2 ASP 71 HA 0.04 0.12 0.31 -0.75 4.63 4.35 2kheA2 ASP 71 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.70 2kheA2 ASP 71 HB3 -0.00 0.09 0.01 -0.04 2.70 2.75 2kheA2 ARG 72 H -0.03 0.03 -0.30 -0.55 8.46 7.61 2kheA2 ARG 72 HA -0.03 0.06 0.33 -0.75 4.34 3.95 2kheA2 ARG 72 HB2 -0.03 -0.08 0.04 -0.04 1.90 1.78 2kheA2 ARG 72 HB3 -0.02 0.06 -0.01 -0.04 1.80 1.78 2kheA2 ARG 72 HG2 -0.02 -0.07 0.06 -0.04 1.67 1.60 2kheA2 ARG 72 HG3 -0.02 0.01 0.02 -0.04 1.67 1.65 2kheA2 ARG 72 HD2 -0.01 0.00 0.02 -0.04 3.22 3.19 2kheA2 ARG 72 HD3 -0.01 0.03 0.02 -0.04 3.22 3.21 2kheA2 GLU 73 H -0.05 0.10 -0.20 -0.55 8.60 7.90 2kheA2 GLU 73 HA -0.08 0.26 0.89 -0.75 4.29 4.59 2kheA2 GLU 73 HB2 -0.04 -0.08 0.02 -0.04 2.09 1.95 2kheA2 GLU 73 HB3 -0.06 0.01 0.13 -0.04 1.99 2.03 2kheA2 GLU 73 HG2 -0.04 0.01 -0.28 -0.04 2.34 1.99 2kheA2 GLU 73 HG3 -0.03 -0.05 -0.05 -0.04 2.34 2.18 2kheA2 ALA 74 H -0.10 0.22 -0.23 -0.55 8.40 7.75 2kheA2 ALA 74 HA -0.06 -0.10 0.17 -0.75 4.34 3.60 2kheA2 ALA 74 HB3 -1.02 0.04 0.05 -0.04 1.41 0.44 2kheA2 THR 75 H -0.00 0.26 -0.10 -0.55 8.28 7.89 2kheA2 THR 75 HA 0.07 0.07 1.06 -0.75 4.39 4.83 2kheA2 THR 75 HB -0.01 -0.10 0.03 -0.04 4.32 4.21 2kheA2 THR 75 HG23 0.02 -0.01 -0.21 -0.04 1.22 0.98 2kheA2 VAL 76 H 0.09 0.70 0.28 -0.55 8.24 8.75 2kheA2 VAL 76 HA 0.05 0.17 0.85 -0.75 4.13 4.44 2kheA2 VAL 76 HB 0.01 0.11 0.12 -0.04 2.12 2.32 2kheA2 VAL 76 HG13 0.05 -0.03 -0.24 -0.04 0.97 0.72 2kheA2 VAL 76 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 2kheA2 LEU 77 H 0.06 0.44 0.20 -0.55 8.37 8.52 2kheA2 LEU 77 HA -0.05 0.26 0.86 -0.75 4.35 4.67 2kheA2 LEU 77 HB2 0.03 0.05 -0.16 -0.04 1.64 1.52 2kheA2 LEU 77 HB3 0.08 0.03 0.13 -0.04 1.64 1.84 2kheA2 LEU 77 HG 0.01 0.01 -0.48 -0.04 1.64 1.14 2kheA2 LEU 77 HD13 0.04 -0.01 -0.26 -0.04 0.93 0.66 2kheA2 LEU 77 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 2kheA2 VAL 78 H -0.36 0.69 0.22 -0.55 8.24 8.24 2kheA2 VAL 78 HA -0.15 0.02 0.49 -0.75 4.13 3.74 2kheA2 VAL 78 HB -0.72 -0.15 0.23 -0.04 2.12 1.43 2kheA2 VAL 78 HG13 -0.10 0.00 -0.27 -0.04 0.97 0.56 2kheA2 VAL 78 HG23 -1.68 0.01 -0.04 -0.04 0.95 -0.79 2kheA2 LEU 79 H -0.04 0.53 0.69 -0.55 8.37 9.01 2kheA2 LEU 79 HA -0.04 -0.00 0.65 -0.75 4.35 4.21 2kheA2 LEU 79 HB2 -0.14 0.21 0.21 -0.04 1.64 1.89 2kheA2 LEU 79 HB3 -0.17 -0.05 0.03 -0.04 1.64 1.41 2kheA2 LEU 79 HG -0.46 0.00 -0.01 -0.04 1.64 1.12 2kheA2 LEU 79 HD13 -0.14 -0.01 0.03 -0.04 0.93 0.77 2kheA2 LEU 79 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 2kheA2 ARG 80 H -0.04 0.52 0.35 -0.55 8.46 8.74 2kheA2 ARG 80 HA -0.00 0.16 0.88 -0.75 4.34 4.63 2kheA2 ARG 80 HB2 -0.03 -0.01 0.06 -0.04 1.90 1.88 2kheA2 ARG 80 HB3 -0.02 0.00 0.03 -0.04 1.80 1.77 2kheA2 ARG 80 HG2 -0.06 -0.03 -0.41 -0.04 1.67 1.12 2kheA2 ARG 80 HG3 -0.04 0.01 -0.07 -0.04 1.67 1.53 2kheA2 ARG 80 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 2kheA2 ARG 80 HD3 -0.01 0.00 0.09 -0.04 3.22 3.26 2kheA2 VAL 81 H 0.03 0.22 0.09 -0.55 8.24 8.02 2kheA2 VAL 81 HA 0.07 0.19 0.87 -0.75 4.13 4.51 2kheA2 VAL 81 HB 0.09 -0.01 0.01 -0.04 2.12 2.17 2kheA2 VAL 81 HG13 0.10 0.01 -0.20 -0.04 0.97 0.84 2kheA2 VAL 81 HG23 0.13 -0.03 -0.37 -0.04 0.95 0.64 2kheA2 GLY 82 H 0.07 0.68 0.30 -0.55 8.43 8.94 2kheA2 GLY 82 HA2 0.10 0.10 0.66 -0.51 4.01 4.36 2kheA2 GLY 82 HA3 0.03 0.03 0.35 -0.51 4.01 3.91 2kheA2 HIS 83 H 0.14 0.15 0.20 -0.55 8.41 8.35 2kheA2 HIS 83 HA -0.21 0.05 0.62 -0.75 4.63 4.34 2kheA2 HIS 83 HB2 -0.19 0.03 0.22 -0.04 3.26 3.28 2kheA2 HIS 83 HB3 -0.14 -0.07 0.10 -0.04 3.20 3.05 2kheA2 HIS 83 HD2 -0.77 -0.06 0.10 -0.04 6.97 6.19 2kheA2 HIS 83 HE1 -0.17 -0.02 0.13 -0.04 7.75 7.65 2kheA2 ALA 84 H -0.65 0.51 0.16 -0.55 8.40 7.86 2kheA2 ALA 84 HA -0.02 0.11 0.25 -0.75 4.34 3.92 2kheA2 ALA 84 HB3 -0.07 0.02 -0.07 -0.04 1.41 1.24 2kheA2 ARG 85 H 0.37 0.05 -0.09 -0.55 8.46 8.24 2kheA2 ARG 85 HA 0.01 0.07 0.26 -0.75 4.34 3.93 2kheA2 ARG 85 HB2 -0.17 -0.10 0.00 -0.04 1.90 1.60 2kheA2 ARG 85 HB3 -0.07 0.05 -0.02 -0.04 1.80 1.71 2kheA2 ARG 85 HG2 -0.01 -0.06 0.07 -0.04 1.67 1.63 2kheA2 ARG 85 HG3 -0.17 0.00 0.03 -0.04 1.67 1.49 2kheA2 ARG 85 HD2 -0.04 0.02 0.01 -0.04 3.22 3.17 2kheA2 ARG 85 HD3 -0.00 0.04 0.00 -0.04 3.22 3.21 2kheA2 ASP 86 H 0.04 -0.08 -0.69 -0.55 8.40 7.13 2kheA2 ASP 86 HA -0.05 0.04 0.42 -0.75 4.63 4.28 2kheA2 ASP 86 HB2 -0.02 -0.09 0.06 -0.04 2.71 2.62 2kheA2 ASP 86 HB3 0.00 0.01 0.11 -0.04 2.70 2.78 2kheA2 VAL 87 H -0.02 0.33 -0.03 -0.55 8.24 7.97 2kheA2 VAL 87 HA -0.23 -0.09 0.35 -0.75 4.13 3.40 2kheA2 VAL 87 HB 0.00 0.08 0.02 -0.04 2.12 2.18 2kheA2 VAL 87 HG13 0.04 0.03 -0.09 -0.04 0.97 0.91 2kheA2 VAL 87 HG23 -0.02 0.00 -0.00 -0.04 0.95 0.89 2kheA2 TYR 88 H -0.46 0.06 0.15 -0.55 8.29 7.50 2kheA2 TYR 88 HA -0.01 0.24 0.52 -0.75 4.56 4.55 2kheA2 TYR 88 HB2 -0.01 -0.02 0.15 -0.04 3.06 3.14 2kheA2 TYR 88 HB3 -0.01 0.07 0.11 -0.04 2.98 3.11 2kheA2 TYR 88 HD2 -0.01 0.03 -0.10 -0.04 7.15 7.03 2kheA2 TYR 88 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 2kheA2 ARG 89 H 0.21 0.03 -0.72 -0.55 8.46 7.42 2kheA2 ARG 89 HA 0.04 0.28 0.62 -0.75 4.34 4.53 2kheA2 ARG 89 HB2 0.16 -0.08 -0.10 -0.04 1.90 1.84 2kheA2 ARG 89 HB3 0.02 0.04 -0.06 -0.04 1.80 1.76 2kheA2 ARG 89 HG2 -0.02 0.05 -0.54 -0.04 1.67 1.12 2kheA2 ARG 89 HG3 0.02 -0.06 -0.15 -0.04 1.67 1.44 2kheA2 ARG 89 HD2 -0.11 -0.04 -0.07 -0.04 3.22 2.96 2kheA2 ARG 89 HD3 -0.05 -0.01 -0.05 -0.04 3.22 3.07