============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 5 1.000 -3.773 5.970 6.642 -99.200 -91.000 HIS 28 0.900 -2.064 -7.832 6.610 -99.200 -91.000 PHE 40 1.000 -1.778 -4.303 -1.436 -99.200 -91.000 PHE 45 1.000 -1.621 0.226 -13.612 -99.200 -91.000 PHE 51 1.000 0.963 7.880 -3.207 -99.200 -91.000 TRP 60 1.040 7.616 -3.830 -1.435 -99.200 -91.000 TRP6 60 1.020 6.177 -2.012 -1.062 -99.200 -91.000 TYR 74 0.840 7.497 -5.265 2.514 -99.200 -91.000 PHE 75 1.000 0.711 -7.628 0.872 -99.200 -91.000 HIS 96 0.900 20.358 21.404 -5.731 -99.200 -91.000 HIS 97 0.900 22.548 24.491 1.069 -99.200 -91.000 HIS 98 0.900 18.428 21.286 4.728 -99.200 -91.000 HIS 99 0.900 15.734 24.952 -2.782 -99.200 -91.000 HIS 100 0.900 12.164 23.981 7.107 -99.200 -91.000 HIS 101 0.900 18.165 27.048 4.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kw2A17 MET 1 HA 0.01 -0.04 0.14 -0.75 4.52 3.87 2kw2A17 MET 1 HB2 0.01 0.01 0.04 -0.04 2.15 2.18 2kw2A17 MET 1 HB3 0.01 0.00 0.02 -0.04 2.03 2.03 2kw2A17 MET 1 HG2 0.02 -0.03 -0.07 -0.04 2.63 2.51 2kw2A17 MET 1 HG3 0.03 -0.06 -0.48 -0.04 2.56 2.01 2kw2A17 MET 1 HE3 0.02 0.03 -0.01 -0.04 2.10 2.10 2kw2A17 THR 2 H 0.01 0.11 0.06 -0.55 8.28 7.92 2kw2A17 THR 2 HA 0.03 0.07 0.81 -0.75 4.39 4.54 2kw2A17 THR 2 HB -0.00 0.02 0.08 -0.04 4.32 4.38 2kw2A17 THR 2 HG23 -0.01 0.01 0.07 -0.04 1.22 1.24 2kw2A17 SER 3 H 0.06 0.07 0.11 -0.55 8.46 8.16 2kw2A17 SER 3 HA 0.06 0.26 0.50 -0.75 4.49 4.56 2kw2A17 SER 3 HB2 0.08 0.21 0.04 -0.04 3.95 4.23 2kw2A17 SER 3 HB3 0.14 -0.15 0.10 -0.04 3.93 3.98 2kw2A17 THR 4 H 0.11 0.23 0.15 -0.55 8.28 8.22 2kw2A17 THR 4 HA 0.27 0.15 0.47 -0.75 4.39 4.53 2kw2A17 THR 4 HB 0.12 -0.00 0.14 -0.04 4.32 4.53 2kw2A17 THR 4 HG23 0.08 0.00 -0.06 -0.04 1.22 1.20 2kw2A17 PHE 5 H 0.22 0.12 -0.09 -0.55 8.34 8.04 2kw2A17 PHE 5 HA 0.06 0.10 0.41 -0.75 4.62 4.43 2kw2A17 PHE 5 HB2 0.03 0.06 0.06 -0.04 3.15 3.26 2kw2A17 PHE 5 HB3 0.03 -0.02 0.05 -0.04 3.06 3.08 2kw2A17 PHE 5 HD2 0.03 0.05 -0.13 -0.04 7.28 7.19 2kw2A17 PHE 5 HE2 0.03 0.06 -0.24 -0.04 7.38 7.19 2kw2A17 PHE 5 HZ 0.03 0.00 -0.53 -0.04 7.32 6.78 2kw2A17 ASP 6 H 0.10 0.04 -0.32 -0.55 8.40 7.67 2kw2A17 ASP 6 HA -0.25 0.08 0.35 -0.75 4.63 4.05 2kw2A17 ASP 6 HB2 0.01 0.17 0.06 -0.04 2.71 2.91 2kw2A17 ASP 6 HB3 -0.03 0.06 0.02 -0.04 2.70 2.71 2kw2A17 ARG 7 H 0.02 0.38 -0.35 -0.55 8.46 7.95 2kw2A17 ARG 7 HA -0.10 0.07 0.46 -0.75 4.34 4.03 2kw2A17 ARG 7 HB2 0.19 0.11 0.13 -0.04 1.90 2.29 2kw2A17 ARG 7 HB3 -0.43 -0.00 -0.04 -0.04 1.80 1.29 2kw2A17 ARG 7 HG2 -0.01 0.25 -0.06 -0.04 1.67 1.80 2kw2A17 ARG 7 HG3 -0.19 0.02 -0.06 -0.04 1.67 1.40 2kw2A17 ARG 7 HD2 -0.19 -0.01 -0.03 -0.04 3.22 2.94 2kw2A17 ARG 7 HD3 -0.09 -0.08 -0.14 -0.04 3.22 2.88 2kw2A17 VAL 8 H 0.15 0.57 -0.04 -0.55 8.24 8.38 2kw2A17 VAL 8 HA 0.15 0.03 0.42 -0.75 4.13 3.98 2kw2A17 VAL 8 HB -0.02 0.11 0.13 -0.04 2.12 2.29 2kw2A17 VAL 8 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.85 2kw2A17 VAL 8 HG23 0.07 0.07 0.01 -0.04 0.95 1.06 2kw2A17 ALA 9 H -0.26 0.46 -0.36 -0.55 8.40 7.70 2kw2A17 ALA 9 HA -0.19 0.00 0.33 -0.75 4.34 3.72 2kw2A17 ALA 9 HB3 -0.51 0.05 0.05 -0.04 1.41 0.95 2kw2A17 THR 10 H -0.12 0.52 -0.13 -0.55 8.28 8.00 2kw2A17 THR 10 HA -0.06 0.01 0.45 -0.75 4.39 4.03 2kw2A17 THR 10 HB -0.07 0.03 0.12 -0.04 4.32 4.36 2kw2A17 THR 10 HG23 -0.09 0.02 0.04 -0.04 1.22 1.16 2kw2A17 ILE 11 H -0.06 0.42 -0.36 -0.55 8.25 7.71 2kw2A17 ILE 11 HA -0.05 0.06 0.57 -0.75 4.18 4.02 2kw2A17 ILE 11 HB -0.01 0.21 0.21 -0.04 1.89 2.25 2kw2A17 ILE 11 HG12 -0.01 0.32 0.03 -0.04 1.49 1.78 2kw2A17 ILE 11 HG13 0.13 -0.09 -0.08 -0.04 1.21 1.13 2kw2A17 ILE 11 HG23 -0.05 -0.02 -0.07 -0.04 0.93 0.75 2kw2A17 ILE 11 HD13 -0.06 -0.03 -0.09 -0.04 0.88 0.66 2kw2A17 ILE 12 H -0.05 0.55 -0.08 -0.55 8.25 8.11 2kw2A17 ILE 12 HA -0.06 -0.06 0.22 -0.75 4.18 3.53 2kw2A17 ILE 12 HB -0.03 0.16 0.13 -0.04 1.89 2.10 2kw2A17 ILE 12 HG12 -0.13 -0.11 0.02 -0.04 1.49 1.23 2kw2A17 ILE 12 HG13 -0.07 0.27 0.13 -0.04 1.21 1.50 2kw2A17 ILE 12 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 2kw2A17 ILE 12 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 2kw2A17 ALA 13 H -0.04 0.40 -0.30 -0.55 8.40 7.92 2kw2A17 ALA 13 HA -0.01 0.31 0.45 -0.75 4.34 4.33 2kw2A17 ALA 13 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.41 2kw2A17 GLU 14 H -0.03 0.45 -0.12 -0.55 8.60 8.35 2kw2A17 GLU 14 HA -0.01 0.06 0.44 -0.75 4.29 4.02 2kw2A17 GLU 14 HB2 -0.03 0.08 0.14 -0.04 2.09 2.24 2kw2A17 GLU 14 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.96 2kw2A17 GLU 14 HG2 -0.03 0.24 0.15 -0.04 2.34 2.66 2kw2A17 GLU 14 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.28 2kw2A17 THR 15 H -0.02 0.48 -0.14 -0.55 8.28 8.05 2kw2A17 THR 15 HA -0.01 0.05 0.37 -0.75 4.39 4.06 2kw2A17 THR 15 HB -0.04 -0.08 0.04 -0.04 4.32 4.21 2kw2A17 THR 15 HG23 -0.02 -0.03 -0.25 -0.04 1.22 0.87 2kw2A17 CYS 16 H -0.01 0.43 0.01 -0.55 8.50 8.38 2kw2A17 CYS 16 HA 0.01 0.10 0.49 -0.75 4.58 4.43 2kw2A17 CYS 16 HB2 0.01 0.14 0.08 -0.04 2.97 3.17 2kw2A17 CYS 16 HB3 0.03 -0.01 0.09 -0.04 2.97 3.04 2kw2A17 ASP 17 H 0.00 0.14 -0.63 -0.55 8.40 7.37 2kw2A17 ASP 17 HA 0.00 0.23 0.27 -0.75 4.63 4.38 2kw2A17 ASP 17 HB2 0.01 0.07 -0.21 -0.04 2.71 2.54 2kw2A17 ASP 17 HB3 0.01 -0.08 0.19 -0.04 2.70 2.78 2kw2A17 ILE 18 H 0.01 0.16 -0.24 -0.55 8.25 7.63 2kw2A17 ILE 18 HA 0.02 0.18 0.69 -0.75 4.18 4.31 2kw2A17 ILE 18 HB 0.02 -0.07 -0.10 -0.04 1.89 1.70 2kw2A17 ILE 18 HG12 0.04 0.09 -0.09 -0.04 1.49 1.48 2kw2A17 ILE 18 HG13 0.03 0.06 -0.27 -0.04 1.21 0.99 2kw2A17 ILE 18 HG23 0.04 0.01 -0.16 -0.04 0.93 0.78 2kw2A17 ILE 18 HD13 0.06 -0.03 -0.07 -0.04 0.88 0.79 2kw2A17 PRO 19 HA 0.01 0.06 0.39 -0.51 4.44 4.39 2kw2A17 PRO 19 HB2 0.02 -0.13 0.06 -0.04 2.28 2.19 2kw2A17 PRO 19 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2kw2A17 PRO 19 HG2 0.02 0.04 0.09 -0.04 2.03 2.13 2kw2A17 PRO 19 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 2kw2A17 PRO 19 HD2 0.02 0.06 0.19 -0.04 3.68 3.92 2kw2A17 PRO 19 HD3 0.02 0.38 0.28 -0.04 3.65 4.29 2kw2A17 ARG 20 H 0.00 0.18 0.18 -0.55 8.46 8.26 2kw2A17 ARG 20 HA -0.00 0.13 0.40 -0.75 4.34 4.11 2kw2A17 ARG 20 HB2 -0.02 0.05 0.10 -0.04 1.90 1.99 2kw2A17 ARG 20 HB3 -0.00 -0.03 0.10 -0.04 1.80 1.83 2kw2A17 ARG 20 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.60 2kw2A17 ARG 20 HG3 0.01 0.04 -0.16 -0.04 1.67 1.52 2kw2A17 ARG 20 HD2 -0.05 0.02 0.02 -0.04 3.22 3.16 2kw2A17 ARG 20 HD3 -0.07 0.00 -0.07 -0.04 3.22 3.04 2kw2A17 GLU 21 H 0.02 0.03 -0.19 -0.55 8.60 7.91 2kw2A17 GLU 21 HA 0.04 0.12 0.40 -0.75 4.29 4.09 2kw2A17 GLU 21 HB2 0.02 0.04 0.01 -0.04 2.09 2.13 2kw2A17 GLU 21 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 2kw2A17 GLU 21 HG2 0.02 -0.13 -0.00 -0.04 2.34 2.18 2kw2A17 GLU 21 HG3 0.02 0.08 -0.17 -0.04 2.34 2.23 2kw2A17 THR 22 H 0.03 0.12 -0.47 -0.55 8.28 7.41 2kw2A17 THR 22 HA 0.04 0.10 0.58 -0.75 4.39 4.35 2kw2A17 THR 22 HB 0.04 -0.01 0.04 -0.04 4.32 4.34 2kw2A17 THR 22 HG23 0.03 -0.03 -0.04 -0.04 1.22 1.14 2kw2A17 ILE 23 H 0.05 0.18 -0.33 -0.55 8.25 7.60 2kw2A17 ILE 23 HA 0.09 -0.03 0.54 -0.75 4.18 4.03 2kw2A17 ILE 23 HB 0.03 0.12 0.17 -0.04 1.89 2.16 2kw2A17 ILE 23 HG12 0.04 -0.07 -0.10 -0.04 1.49 1.32 2kw2A17 ILE 23 HG13 0.03 0.23 -0.21 -0.04 1.21 1.22 2kw2A17 ILE 23 HG23 0.02 -0.05 -0.14 -0.04 0.93 0.72 2kw2A17 ILE 23 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.66 2kw2A17 THR 24 H 0.17 0.16 0.19 -0.55 8.28 8.25 2kw2A17 THR 24 HA 0.21 0.25 0.70 -0.75 4.39 4.79 2kw2A17 THR 24 HB 0.04 -0.14 0.07 -0.04 4.32 4.25 2kw2A17 THR 24 HG23 0.06 0.06 -0.24 -0.04 1.22 1.07 2kw2A17 PRO 25 HA -0.23 0.04 0.43 -0.51 4.44 4.16 2kw2A17 PRO 25 HB2 -0.20 0.06 0.03 -0.04 2.28 2.13 2kw2A17 PRO 25 HB3 -0.43 0.02 0.10 -0.04 2.02 1.66 2kw2A17 PRO 25 HG2 -0.33 0.09 0.07 -0.04 2.03 1.82 2kw2A17 PRO 25 HG3 -1.20 0.04 0.03 -0.04 2.03 0.86 2kw2A17 PRO 25 HD2 -0.10 0.11 0.20 -0.04 3.68 3.85 2kw2A17 PRO 25 HD3 -0.10 0.23 0.15 -0.04 3.65 3.90 2kw2A17 GLU 26 H -0.02 0.14 -0.23 -0.55 8.60 7.95 2kw2A17 GLU 26 HA -0.00 0.08 0.21 -0.75 4.29 3.82 2kw2A17 GLU 26 HB2 0.01 0.02 0.02 -0.04 2.09 2.11 2kw2A17 GLU 26 HB3 -0.01 0.02 0.04 -0.04 1.99 2.01 2kw2A17 GLU 26 HG2 0.02 -0.07 0.01 -0.04 2.34 2.26 2kw2A17 GLU 26 HG3 0.04 0.03 -0.19 -0.04 2.34 2.18 2kw2A17 SER 27 H 0.07 0.11 -0.40 -0.55 8.46 7.71 2kw2A17 SER 27 HA 0.09 0.03 0.37 -0.75 4.49 4.23 2kw2A17 SER 27 HB2 0.11 0.04 -0.03 -0.04 3.95 4.02 2kw2A17 SER 27 HB3 0.08 0.09 0.06 -0.04 3.93 4.12 2kw2A17 HIS 28 H 0.18 0.21 0.28 -0.55 8.41 8.53 2kw2A17 HIS 28 HA 0.11 0.07 0.73 -0.75 4.63 4.79 2kw2A17 HIS 28 HB2 0.04 0.17 0.18 -0.04 3.26 3.62 2kw2A17 HIS 28 HB3 0.05 -0.17 0.19 -0.04 3.20 3.22 2kw2A17 HIS 28 HD2 0.04 0.07 0.01 -0.04 6.97 7.04 2kw2A17 HIS 28 HE1 -0.16 0.08 -0.02 -0.04 7.75 7.60 2kw2A17 ALA 29 H -0.00 0.59 0.11 -0.55 8.40 8.55 2kw2A17 ALA 29 HA 0.22 0.11 0.41 -0.75 4.34 4.33 2kw2A17 ALA 29 HB3 0.41 0.02 0.13 -0.04 1.41 1.93 2kw2A17 ILE 30 H 0.37 0.03 -0.12 -0.55 8.25 7.98 2kw2A17 ILE 30 HA 0.14 0.43 0.35 -0.75 4.18 4.34 2kw2A17 ILE 30 HB 0.15 -0.11 0.05 -0.04 1.89 1.94 2kw2A17 ILE 30 HG12 -0.00 0.27 -0.02 -0.04 1.49 1.70 2kw2A17 ILE 30 HG13 -0.12 -0.12 0.02 -0.04 1.21 0.95 2kw2A17 ILE 30 HG23 -0.04 0.03 -0.08 -0.04 0.93 0.79 2kw2A17 ILE 30 HD13 -0.57 -0.02 0.02 -0.04 0.88 0.26 2kw2A17 ASP 31 H 0.37 -0.11 -0.25 -0.55 8.40 7.87 2kw2A17 ASP 31 HA -0.05 0.16 0.32 -0.75 4.63 4.30 2kw2A17 ASP 31 HB2 -0.41 -0.04 0.06 -0.04 2.71 2.28 2kw2A17 ASP 31 HB3 -0.10 -0.14 0.15 -0.04 2.70 2.57 2kw2A17 ASP 32 H 0.14 0.08 0.05 -0.55 8.40 8.12 2kw2A17 ASP 32 HA 0.05 0.11 0.35 -0.75 4.63 4.39 2kw2A17 ASP 32 HB2 0.12 0.01 0.17 -0.04 2.71 2.96 2kw2A17 ASP 32 HB3 0.07 0.08 0.01 -0.04 2.70 2.83 2kw2A17 LEU 33 H 0.13 0.36 0.02 -0.55 8.37 8.34 2kw2A17 LEU 33 HA 0.08 0.12 0.49 -0.75 4.35 4.28 2kw2A17 LEU 33 HB2 0.14 0.11 0.18 -0.04 1.64 2.03 2kw2A17 LEU 33 HB3 0.10 0.01 0.02 -0.04 1.64 1.73 2kw2A17 LEU 33 HG 0.13 -0.06 -0.16 -0.04 1.64 1.51 2kw2A17 LEU 33 HD13 0.12 -0.03 -0.04 -0.04 0.93 0.94 2kw2A17 LEU 33 HD23 0.08 0.01 -0.12 -0.04 0.89 0.82 2kw2A17 GLY 34 H 0.11 0.07 -0.42 -0.55 8.43 7.63 2kw2A17 GLY 34 HA2 0.06 0.25 0.25 -0.51 4.01 4.06 2kw2A17 GLY 34 HA3 0.06 0.07 0.44 -0.51 4.01 4.07 2kw2A17 ILE 35 H 0.14 0.46 -0.05 -0.55 8.25 8.25 2kw2A17 ILE 35 HA 0.12 0.11 0.51 -0.75 4.18 4.16 2kw2A17 ILE 35 HB 0.31 -0.17 -0.20 -0.04 1.89 1.78 2kw2A17 ILE 35 HG12 0.11 0.10 -0.11 -0.04 1.49 1.55 2kw2A17 ILE 35 HG13 0.14 0.07 -0.17 -0.04 1.21 1.21 2kw2A17 ILE 35 HG23 0.29 0.01 -0.20 -0.04 0.93 0.99 2kw2A17 ILE 35 HD13 0.15 -0.03 -0.04 -0.04 0.88 0.93 2kw2A17 ASP 36 H 0.11 0.16 0.18 -0.55 8.40 8.31 2kw2A17 ASP 36 HA 0.06 0.21 0.73 -0.75 4.63 4.87 2kw2A17 ASP 36 HB2 0.05 0.21 0.10 -0.04 2.71 3.04 2kw2A17 ASP 36 HB3 0.07 -0.11 0.14 -0.04 2.70 2.76 2kw2A17 SER 37 H 0.05 0.26 0.14 -0.55 8.46 8.37 2kw2A17 SER 37 HA 0.27 0.07 0.36 -0.75 4.49 4.43 2kw2A17 SER 37 HB2 0.05 0.05 0.08 -0.04 3.95 4.10 2kw2A17 SER 37 HB3 0.13 0.04 0.08 -0.04 3.93 4.15 2kw2A17 LEU 38 H 0.09 0.07 -0.37 -0.55 8.37 7.61 2kw2A17 LEU 38 HA 0.07 0.17 0.63 -0.75 4.35 4.47 2kw2A17 LEU 38 HB2 0.05 0.01 0.02 -0.04 1.64 1.67 2kw2A17 LEU 38 HB3 0.03 0.09 0.04 -0.04 1.64 1.76 2kw2A17 LEU 38 HG 0.04 -0.08 0.01 -0.04 1.64 1.56 2kw2A17 LEU 38 HD13 0.02 0.03 -0.00 -0.04 0.93 0.94 2kw2A17 LEU 38 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 2kw2A17 ASP 39 H 0.11 0.07 -0.13 -0.55 8.40 7.90 2kw2A17 ASP 39 HA 0.06 0.17 0.58 -0.75 4.63 4.69 2kw2A17 ASP 39 HB2 0.07 0.01 0.13 -0.04 2.71 2.88 2kw2A17 ASP 39 HB3 0.12 0.00 0.17 -0.04 2.70 2.95 2kw2A17 PHE 40 H 0.26 0.33 -0.18 -0.55 8.34 8.20 2kw2A17 PHE 40 HA 0.08 0.08 0.40 -0.75 4.62 4.42 2kw2A17 PHE 40 HB2 0.20 0.11 -0.11 -0.04 3.15 3.31 2kw2A17 PHE 40 HB3 0.18 0.06 -0.05 -0.04 3.06 3.22 2kw2A17 PHE 40 HD2 0.08 0.01 -0.12 -0.04 7.28 7.22 2kw2A17 PHE 40 HE2 -0.03 0.02 -0.02 -0.04 7.38 7.31 2kw2A17 PHE 40 HZ -0.07 0.05 -0.06 -0.04 7.32 7.20 2kw2A17 LEU 41 H 0.15 0.19 -0.62 -0.55 8.37 7.54 2kw2A17 LEU 41 HA 0.08 0.00 0.45 -0.75 4.35 4.13 2kw2A17 LEU 41 HB2 0.03 0.20 0.06 -0.04 1.64 1.89 2kw2A17 LEU 41 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 2kw2A17 LEU 41 HG 0.09 0.20 0.22 -0.04 1.64 2.11 2kw2A17 LEU 41 HD13 0.01 0.03 0.08 -0.04 0.93 1.01 2kw2A17 LEU 41 HD23 0.04 -0.03 0.02 -0.04 0.89 0.88 2kw2A17 ASP 42 H 0.03 0.27 -0.37 -0.55 8.40 7.79 2kw2A17 ASP 42 HA 0.08 0.06 0.37 -0.75 4.63 4.39 2kw2A17 ASP 42 HB2 0.01 0.18 0.07 -0.04 2.71 2.93 2kw2A17 ASP 42 HB3 0.03 0.03 0.01 -0.04 2.70 2.73 2kw2A17 ILE 43 H -0.10 0.18 -0.31 -0.55 8.25 7.47 2kw2A17 ILE 43 HA -0.13 0.09 0.39 -0.75 4.18 3.77 2kw2A17 ILE 43 HB -0.81 0.14 0.17 -0.04 1.89 1.35 2kw2A17 ILE 43 HG12 -0.17 0.00 -0.03 -0.04 1.49 1.25 2kw2A17 ILE 43 HG13 -0.18 0.10 0.04 -0.04 1.21 1.14 2kw2A17 ILE 43 HG23 -0.48 -0.01 -0.12 -0.04 0.93 0.28 2kw2A17 ILE 43 HD13 -0.29 -0.01 -0.03 -0.04 0.88 0.51 2kw2A17 ALA 44 H -0.16 0.57 -0.11 -0.55 8.40 8.16 2kw2A17 ALA 44 HA -0.11 0.01 0.29 -0.75 4.34 3.77 2kw2A17 ALA 44 HB3 -0.02 0.03 0.13 -0.04 1.41 1.50 2kw2A17 PHE 45 H 0.11 0.52 -0.19 -0.55 8.34 8.22 2kw2A17 PHE 45 HA -0.05 0.02 0.39 -0.75 4.62 4.22 2kw2A17 PHE 45 HB2 -0.04 0.03 0.11 -0.04 3.15 3.22 2kw2A17 PHE 45 HB3 -0.04 0.09 0.12 -0.04 3.06 3.19 2kw2A17 PHE 45 HD2 -0.03 0.00 -0.00 -0.04 7.28 7.21 2kw2A17 PHE 45 HE2 -0.02 0.01 -0.01 -0.04 7.38 7.31 2kw2A17 PHE 45 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 2kw2A17 ALA 46 H 0.02 0.44 -0.23 -0.55 8.40 8.08 2kw2A17 ALA 46 HA -0.20 0.05 0.52 -0.75 4.34 3.96 2kw2A17 ALA 46 HB3 -0.04 0.04 0.13 -0.04 1.41 1.50 2kw2A17 ILE 47 H -0.03 0.42 -0.24 -0.55 8.25 7.85 2kw2A17 ILE 47 HA 0.28 0.03 0.52 -0.75 4.18 4.25 2kw2A17 ILE 47 HB -0.04 0.16 0.17 -0.04 1.89 2.14 2kw2A17 ILE 47 HG12 0.18 -0.05 -0.00 -0.04 1.49 1.58 2kw2A17 ILE 47 HG13 0.01 0.16 0.03 -0.04 1.21 1.37 2kw2A17 ILE 47 HG23 -0.19 -0.02 -0.14 -0.04 0.93 0.54 2kw2A17 ILE 47 HD13 -0.07 -0.04 -0.13 -0.04 0.88 0.60 2kw2A17 ASP 48 H -0.06 0.48 -0.06 -0.55 8.40 8.22 2kw2A17 ASP 48 HA -0.03 0.14 0.46 -0.75 4.63 4.45 2kw2A17 ASP 48 HB2 -0.15 0.18 0.24 -0.04 2.71 2.94 2kw2A17 ASP 48 HB3 -0.08 0.01 0.05 -0.04 2.70 2.64 2kw2A17 LYS 49 H -0.19 0.28 -0.36 -0.55 8.42 7.60 2kw2A17 LYS 49 HA -0.13 0.08 0.42 -0.75 4.32 3.93 2kw2A17 LYS 49 HB2 -0.22 0.08 0.17 -0.04 1.87 1.86 2kw2A17 LYS 49 HB3 -0.18 -0.02 0.03 -0.04 1.79 1.59 2kw2A17 LYS 49 HG2 -0.37 -0.04 0.01 -0.04 1.46 1.03 2kw2A17 LYS 49 HG3 -0.66 0.20 0.12 -0.04 1.46 1.08 2kw2A17 LYS 49 HD2 -1.01 -0.05 -0.03 -0.04 1.69 0.56 2kw2A17 LYS 49 HD3 -0.48 -0.02 -0.01 -0.04 1.68 1.13 2kw2A17 LYS 49 HE2 -0.16 0.02 0.00 -0.04 2.99 2.81 2kw2A17 LYS 49 HE3 -0.16 -0.02 -0.00 -0.04 2.99 2.77 2kw2A17 ALA 50 H -0.06 0.40 -0.07 -0.55 8.40 8.11 2kw2A17 ALA 50 HA -0.15 0.03 0.24 -0.75 4.34 3.71 2kw2A17 ALA 50 HB3 -0.23 -0.02 0.12 -0.04 1.41 1.24 2kw2A17 PHE 51 H 0.19 0.41 -0.03 -0.55 8.34 8.36 2kw2A17 PHE 51 HA -0.03 0.09 0.49 -0.75 4.62 4.41 2kw2A17 PHE 51 HB2 -0.03 0.06 0.01 -0.04 3.15 3.14 2kw2A17 PHE 51 HB3 -0.01 -0.03 -0.01 -0.04 3.06 2.97 2kw2A17 PHE 51 HD2 -0.03 0.15 0.07 -0.04 7.28 7.43 2kw2A17 PHE 51 HE2 -0.02 -0.05 -0.03 -0.04 7.38 7.24 2kw2A17 PHE 51 HZ -0.03 -0.08 -0.08 -0.04 7.32 7.09 2kw2A17 GLY 52 H 0.06 0.11 -0.46 -0.55 8.43 7.59 2kw2A17 GLY 52 HA2 -0.00 0.16 0.34 -0.51 4.01 3.99 2kw2A17 GLY 52 HA3 0.01 0.04 0.48 -0.51 4.01 4.03 2kw2A17 ILE 53 H 0.05 0.13 0.02 -0.55 8.25 7.89 2kw2A17 ILE 53 HA 0.01 0.18 0.72 -0.75 4.18 4.34 2kw2A17 ILE 53 HB -0.00 -0.04 -0.05 -0.04 1.89 1.76 2kw2A17 ILE 53 HG12 0.06 0.00 -0.17 -0.04 1.49 1.34 2kw2A17 ILE 53 HG13 -0.05 -0.09 -0.50 -0.04 1.21 0.53 2kw2A17 ILE 53 HG23 0.05 0.04 -0.37 -0.04 0.93 0.61 2kw2A17 ILE 53 HD13 -0.18 -0.00 -0.14 -0.04 0.88 0.52 2kw2A17 LYS 54 H -0.02 0.20 0.07 -0.55 8.42 8.12 2kw2A17 LYS 54 HA -0.06 0.14 0.82 -0.75 4.32 4.47 2kw2A17 LYS 54 HB2 -0.03 0.06 0.03 -0.04 1.87 1.89 2kw2A17 LYS 54 HB3 -0.03 0.01 0.16 -0.04 1.79 1.88 2kw2A17 LYS 54 HG2 -0.10 -0.07 -0.32 -0.04 1.46 0.93 2kw2A17 LYS 54 HG3 -0.06 0.02 -0.07 -0.04 1.46 1.31 2kw2A17 LYS 54 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.61 2kw2A17 LYS 54 HD3 -0.05 -0.05 -0.05 -0.04 1.68 1.49 2kw2A17 LYS 54 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 2kw2A17 LYS 54 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.95 2kw2A17 LEU 55 H -0.13 0.25 -0.00 -0.55 8.37 7.94 2kw2A17 LEU 55 HA -0.37 0.23 0.76 -0.75 4.35 4.22 2kw2A17 LEU 55 HB2 -0.19 0.05 -0.03 -0.04 1.64 1.43 2kw2A17 LEU 55 HB3 -0.23 0.01 0.16 -0.04 1.64 1.54 2kw2A17 LEU 55 HG -0.78 0.06 -0.06 -0.04 1.64 0.82 2kw2A17 LEU 55 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.80 2kw2A17 LEU 55 HD23 -0.66 -0.04 -0.27 -0.04 0.89 -0.12 2kw2A17 PRO 56 HA -0.31 0.13 0.65 -0.51 4.44 4.39 2kw2A17 PRO 56 HB2 -0.24 -0.12 0.15 -0.04 2.28 2.03 2kw2A17 PRO 56 HB3 -0.18 0.12 0.04 -0.04 2.02 1.97 2kw2A17 PRO 56 HG2 -0.32 -0.03 0.11 -0.04 2.03 1.75 2kw2A17 PRO 56 HG3 -0.06 0.13 0.04 -0.04 2.03 2.10 2kw2A17 PRO 56 HD2 -0.69 0.08 0.10 -0.04 3.68 3.13 2kw2A17 PRO 56 HD3 -0.21 0.43 -0.05 -0.04 3.65 3.79 2kw2A17 LEU 57 H -0.39 0.49 0.06 -0.55 8.37 7.98 2kw2A17 LEU 57 HA -0.48 0.08 0.47 -0.75 4.35 3.66 2kw2A17 LEU 57 HB2 -0.17 0.07 0.05 -0.04 1.64 1.55 2kw2A17 LEU 57 HB3 -0.10 0.05 0.07 -0.04 1.64 1.63 2kw2A17 LEU 57 HG 0.04 -0.02 -0.13 -0.04 1.64 1.49 2kw2A17 LEU 57 HD13 -0.17 -0.02 -0.00 -0.04 0.93 0.70 2kw2A17 LEU 57 HD23 0.26 0.04 -0.14 -0.04 0.89 1.00 2kw2A17 GLU 58 H -0.17 0.14 -0.09 -0.55 8.60 7.94 2kw2A17 GLU 58 HA -0.02 0.11 0.39 -0.75 4.29 4.01 2kw2A17 GLU 58 HB2 -0.03 0.08 0.02 -0.04 2.09 2.12 2kw2A17 GLU 58 HB3 -0.05 0.04 0.09 -0.04 1.99 2.02 2kw2A17 GLU 58 HG2 -0.12 -0.12 0.03 -0.04 2.34 2.09 2kw2A17 GLU 58 HG3 -0.07 0.05 -0.13 -0.04 2.34 2.15 2kw2A17 LYS 59 H -0.16 0.08 -0.49 -0.55 8.42 7.29 2kw2A17 LYS 59 HA 0.02 0.13 0.47 -0.75 4.32 4.19 2kw2A17 LYS 59 HB2 -0.01 0.01 0.04 -0.04 1.87 1.87 2kw2A17 LYS 59 HB3 -0.09 0.17 0.13 -0.04 1.79 1.96 2kw2A17 LYS 59 HG2 0.26 -0.01 -0.30 -0.04 1.46 1.38 2kw2A17 LYS 59 HG3 0.10 -0.00 -0.03 -0.04 1.46 1.48 2kw2A17 LYS 59 HD2 0.08 0.01 -0.01 -0.04 1.69 1.73 2kw2A17 LYS 59 HD3 0.19 0.02 -0.00 -0.04 1.68 1.85 2kw2A17 LYS 59 HE2 0.14 0.03 -0.02 -0.04 2.99 3.09 2kw2A17 LYS 59 HE3 0.21 -0.01 -0.06 -0.04 2.99 3.09 2kw2A17 TRP 60 H -0.10 0.37 -0.07 -0.55 7.97 7.63 2kw2A17 TRP 60 HA -0.50 0.08 0.24 -0.75 4.62 3.69 2kw2A17 TRP 60 HB2 -0.39 -0.02 0.12 -0.04 3.23 2.91 2kw2A17 TRP 60 HB3 -0.98 -0.04 -0.00 -0.04 3.23 2.16 2kw2A17 TRP 60 HD1 -0.33 -0.11 -0.11 -0.04 7.22 6.63 2kw2A17 TRP 60 HE1 -0.12 0.03 -0.01 -0.04 10.20 10.06 2kw2A17 TRP 60 HE3 -0.34 -0.06 -0.08 -0.04 7.59 7.06 2kw2A17 TRP 60 HZ2 -0.05 0.08 -0.04 -0.04 7.44 7.39 2kw2A17 TRP 60 HZ3 -0.05 0.00 -0.05 -0.04 7.13 7.00 2kw2A17 TRP 60 HH2 -0.05 0.02 -0.08 -0.04 7.19 7.03 2kw2A17 THR 61 H 0.11 0.60 -0.09 -0.55 8.28 8.35 2kw2A17 THR 61 HA 0.25 0.01 0.54 -0.75 4.39 4.44 2kw2A17 THR 61 HB 0.09 0.12 0.06 -0.04 4.32 4.54 2kw2A17 THR 61 HG23 0.08 -0.01 -0.03 -0.04 1.22 1.22 2kw2A17 GLN 62 H 0.08 0.23 -0.52 -0.55 8.47 7.71 2kw2A17 GLN 62 HA 0.05 0.02 0.37 -0.75 4.36 4.05 2kw2A17 GLN 62 HB2 0.04 0.22 0.20 -0.04 2.15 2.56 2kw2A17 GLN 62 HB3 0.06 0.15 0.17 -0.04 2.02 2.35 2kw2A17 GLN 62 HG2 0.03 -0.01 -0.01 -0.04 2.40 2.38 2kw2A17 GLN 62 HG3 0.04 -0.03 -0.07 -0.04 2.39 2.29 2kw2A17 GLN 62 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 2kw2A17 GLN 62 HE22 0.03 0.01 -0.02 -0.04 7.69 7.66 2kw2A17 GLU 63 H 0.11 0.49 -0.19 -0.55 8.60 8.46 2kw2A17 GLU 63 HA 0.10 0.05 0.40 -0.75 4.29 4.08 2kw2A17 GLU 63 HB2 0.28 0.17 0.01 -0.04 2.09 2.50 2kw2A17 GLU 63 HB3 0.20 -0.04 -0.15 -0.04 1.99 1.96 2kw2A17 GLU 63 HG2 0.13 0.25 -0.04 -0.04 2.34 2.63 2kw2A17 GLU 63 HG3 0.21 -0.03 -0.08 -0.04 2.34 2.39 2kw2A17 VAL 64 H 0.15 0.28 -0.42 -0.55 8.24 7.71 2kw2A17 VAL 64 HA 0.09 0.36 0.47 -0.75 4.13 4.29 2kw2A17 VAL 64 HB 0.09 0.21 0.17 -0.04 2.12 2.55 2kw2A17 VAL 64 HG13 0.01 -0.04 -0.02 -0.04 0.97 0.88 2kw2A17 VAL 64 HG23 0.22 0.02 -0.19 -0.04 0.95 0.96 2kw2A17 ASN 65 H 0.07 0.47 -0.05 -0.55 8.53 8.47 2kw2A17 ASN 65 HA 0.02 0.01 0.32 -0.75 4.76 4.36 2kw2A17 ASN 65 HB2 0.04 0.07 0.12 -0.04 2.88 3.07 2kw2A17 ASN 65 HB3 0.02 -0.02 0.06 -0.04 2.79 2.81 2kw2A17 ASN 65 HD21 0.04 -0.01 -0.10 -0.04 7.03 6.91 2kw2A17 ASN 65 HD22 0.04 -0.09 -0.14 -0.04 7.74 7.50 2kw2A17 ASP 66 H 0.05 0.30 -0.41 -0.55 8.40 7.78 2kw2A17 ASP 66 HA 0.02 0.14 0.75 -0.75 4.63 4.79 2kw2A17 ASP 66 HB2 0.04 0.05 0.10 -0.04 2.71 2.86 2kw2A17 ASP 66 HB3 0.03 -0.03 0.08 -0.04 2.70 2.74 2kw2A17 GLY 67 H 0.04 0.30 -0.26 -0.55 8.43 7.97 2kw2A17 GLY 67 HA2 0.02 0.07 0.38 -0.51 4.01 3.98 2kw2A17 GLY 67 HA3 0.02 0.06 0.53 -0.51 4.01 4.11 2kw2A17 LYS 68 H 0.04 0.22 -0.12 -0.55 8.42 8.01 2kw2A17 LYS 68 HA 0.03 0.08 0.51 -0.75 4.32 4.18 2kw2A17 LYS 68 HB2 0.07 -0.07 0.11 -0.04 1.87 1.94 2kw2A17 LYS 68 HB3 0.05 -0.03 0.07 -0.04 1.79 1.83 2kw2A17 LYS 68 HG2 0.04 -0.01 -0.07 -0.04 1.46 1.38 2kw2A17 LYS 68 HG3 0.05 -0.04 -0.01 -0.04 1.46 1.42 2kw2A17 LYS 68 HD2 0.02 0.05 -0.06 -0.04 1.69 1.66 2kw2A17 LYS 68 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 2kw2A17 LYS 68 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.95 2kw2A17 LYS 68 HE3 0.03 -0.02 0.02 -0.04 2.99 2.99 2kw2A17 ALA 69 H 0.06 0.45 -0.18 -0.55 8.40 8.18 2kw2A17 ALA 69 HA -0.01 0.11 0.35 -0.75 4.34 4.04 2kw2A17 ALA 69 HB3 0.06 0.00 -0.10 -0.04 1.41 1.33 2kw2A17 THR 70 H -0.04 0.14 0.12 -0.55 8.28 7.95 2kw2A17 THR 70 HA 0.03 0.27 0.85 -0.75 4.39 4.78 2kw2A17 THR 70 HB -0.01 0.18 0.06 -0.04 4.32 4.51 2kw2A17 THR 70 HG23 -0.03 -0.07 0.02 -0.04 1.22 1.10 2kw2A17 THR 71 H 0.05 0.27 0.18 -0.55 8.28 8.23 2kw2A17 THR 71 HA 0.21 0.14 0.44 -0.75 4.39 4.42 2kw2A17 THR 71 HB 0.06 0.01 0.07 -0.04 4.32 4.43 2kw2A17 THR 71 HG23 -0.38 -0.00 0.05 -0.04 1.22 0.84 2kw2A17 GLU 72 H 0.11 0.11 -0.18 -0.55 8.60 8.09 2kw2A17 GLU 72 HA 0.32 0.01 0.37 -0.75 4.29 4.23 2kw2A17 GLU 72 HB2 0.08 0.01 0.09 -0.04 2.09 2.23 2kw2A17 GLU 72 HB3 0.03 0.03 0.03 -0.04 1.99 2.04 2kw2A17 GLU 72 HG2 0.04 0.04 -0.11 -0.04 2.34 2.27 2kw2A17 GLU 72 HG3 0.15 -0.03 0.05 -0.04 2.34 2.46 2kw2A17 GLN 73 H -0.04 0.15 -0.40 -0.55 8.47 7.63 2kw2A17 GLN 73 HA -0.19 0.08 0.21 -0.75 4.36 3.71 2kw2A17 GLN 73 HB2 -0.22 -0.08 0.10 -0.04 2.15 1.91 2kw2A17 GLN 73 HB3 -0.50 0.13 0.06 -0.04 2.02 1.67 2kw2A17 GLN 73 HG2 -0.79 0.03 -0.10 -0.04 2.40 1.50 2kw2A17 GLN 73 HG3 -0.32 0.01 0.06 -0.04 2.39 2.10 2kw2A17 GLN 73 HE21 -1.12 -0.02 -0.08 -0.04 6.97 5.71 2kw2A17 GLN 73 HE22 -0.22 0.08 -0.01 -0.04 7.69 7.50 2kw2A17 TYR 74 H 0.00 0.10 -0.44 -0.55 8.29 7.40 2kw2A17 TYR 74 HA -0.29 0.23 0.77 -0.75 4.56 4.52 2kw2A17 TYR 74 HB2 0.02 -0.04 0.10 -0.04 3.06 3.09 2kw2A17 TYR 74 HB3 -0.23 -0.01 -0.03 -0.04 2.98 2.67 2kw2A17 TYR 74 HD2 -0.60 0.04 -0.05 -0.04 7.15 6.50 2kw2A17 TYR 74 HE2 -0.48 0.02 -0.06 -0.04 6.85 6.28 2kw2A17 PHE 75 H 0.36 0.36 0.15 -0.55 8.34 8.65 2kw2A17 PHE 75 HA -0.09 0.05 0.15 -0.75 4.62 3.98 2kw2A17 PHE 75 HB2 -0.47 0.16 0.14 -0.04 3.15 2.94 2kw2A17 PHE 75 HB3 -0.42 -0.21 0.12 -0.04 3.06 2.51 2kw2A17 PHE 75 HD2 -0.38 0.05 0.09 -0.04 7.28 7.00 2kw2A17 PHE 75 HE2 -0.29 0.02 -0.07 -0.04 7.38 7.00 2kw2A17 PHE 75 HZ -0.13 0.02 -0.01 -0.04 7.32 7.16 2kw2A17 VAL 76 H -0.09 0.26 -0.25 -0.55 8.24 7.62 2kw2A17 VAL 76 HA -0.02 -0.03 0.84 -0.75 4.13 4.17 2kw2A17 VAL 76 HB 0.00 0.04 0.08 -0.04 2.12 2.21 2kw2A17 VAL 76 HG13 0.05 0.00 -0.22 -0.04 0.97 0.75 2kw2A17 VAL 76 HG23 0.14 -0.02 0.12 -0.04 0.95 1.14 2kw2A17 LEU 77 H 0.10 0.60 0.24 -0.55 8.37 8.77 2kw2A17 LEU 77 HA 0.17 0.01 0.13 -0.75 4.35 3.91 2kw2A17 LEU 77 HB2 0.29 0.15 0.17 -0.04 1.64 2.20 2kw2A17 LEU 77 HB3 0.39 -0.06 -0.00 -0.04 1.64 1.92 2kw2A17 LEU 77 HG 0.16 0.36 0.18 -0.04 1.64 2.30 2kw2A17 LEU 77 HD13 0.16 0.02 0.01 -0.04 0.93 1.08 2kw2A17 LEU 77 HD23 0.17 -0.02 0.03 -0.04 0.89 1.03 2kw2A17 LYS 78 H 0.04 0.52 0.01 -0.55 8.42 8.44 2kw2A17 LYS 78 HA -0.05 0.01 0.55 -0.75 4.32 4.08 2kw2A17 LYS 78 HB2 -0.09 0.00 0.02 -0.04 1.87 1.77 2kw2A17 LYS 78 HB3 -0.13 -0.07 0.10 -0.04 1.79 1.65 2kw2A17 LYS 78 HG2 -0.02 0.07 -0.01 -0.04 1.46 1.47 2kw2A17 LYS 78 HG3 -0.04 0.03 -0.09 -0.04 1.46 1.32 2kw2A17 LYS 78 HD2 -0.05 -0.00 -0.08 -0.04 1.69 1.52 2kw2A17 LYS 78 HD3 -0.05 -0.03 -0.17 -0.04 1.68 1.38 2kw2A17 LYS 78 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2kw2A17 LYS 78 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.87 2kw2A17 ASN 79 H 0.01 0.27 -0.23 -0.55 8.53 8.03 2kw2A17 ASN 79 HA -0.06 0.02 0.34 -0.75 4.76 4.31 2kw2A17 ASN 79 HB2 -0.05 0.15 0.01 -0.04 2.88 2.95 2kw2A17 ASN 79 HB3 -0.14 0.32 0.06 -0.04 2.79 2.99 2kw2A17 ASN 79 HD21 -0.04 0.30 0.04 -0.04 7.03 7.29 2kw2A17 ASN 79 HD22 -0.04 -0.09 -0.05 -0.04 7.74 7.52 2kw2A17 LEU 80 H 0.04 0.71 0.07 -0.55 8.37 8.64 2kw2A17 LEU 80 HA 0.08 -0.01 0.48 -0.75 4.35 4.15 2kw2A17 LEU 80 HB2 0.15 0.16 -0.05 -0.04 1.64 1.86 2kw2A17 LEU 80 HB3 0.15 0.02 0.04 -0.04 1.64 1.81 2kw2A17 LEU 80 HG 0.15 -0.02 -0.21 -0.04 1.64 1.52 2kw2A17 LEU 80 HD13 0.41 -0.03 -0.07 -0.04 0.93 1.20 2kw2A17 LEU 80 HD23 0.22 -0.00 -0.07 -0.04 0.89 0.99 2kw2A17 ALA 81 H 0.12 0.54 -0.28 -0.55 8.40 8.23 2kw2A17 ALA 81 HA 0.04 -0.00 0.25 -0.75 4.34 3.88 2kw2A17 ALA 81 HB3 0.23 0.01 0.04 -0.04 1.41 1.65 2kw2A17 ALA 82 H 0.02 0.29 -0.45 -0.55 8.40 7.72 2kw2A17 ALA 82 HA 0.00 0.01 0.59 -0.75 4.34 4.19 2kw2A17 ALA 82 HB3 -0.04 0.06 0.14 -0.04 1.41 1.53 2kw2A17 ARG 83 H -0.04 0.67 0.04 -0.55 8.46 8.57 2kw2A17 ARG 83 HA -0.04 0.05 0.53 -0.75 4.34 4.13 2kw2A17 ARG 83 HB2 -0.06 0.08 0.17 -0.04 1.90 2.05 2kw2A17 ARG 83 HB3 -0.17 -0.05 0.06 -0.04 1.80 1.60 2kw2A17 ARG 83 HG2 -0.23 0.40 0.15 -0.04 1.67 1.95 2kw2A17 ARG 83 HG3 -0.65 -0.10 0.04 -0.04 1.67 0.92 2kw2A17 ARG 83 HD2 -0.15 -0.04 -0.01 -0.04 3.22 2.97 2kw2A17 ARG 83 HD3 -0.28 0.04 0.02 -0.04 3.22 2.95 2kw2A17 ILE 84 H 0.05 0.55 -0.09 -0.55 8.25 8.21 2kw2A17 ILE 84 HA -0.02 0.05 0.43 -0.75 4.18 3.88 2kw2A17 ILE 84 HB -0.15 0.03 0.07 -0.04 1.89 1.80 2kw2A17 ILE 84 HG12 -0.09 -0.05 -0.04 -0.04 1.49 1.27 2kw2A17 ILE 84 HG13 0.15 0.16 0.05 -0.04 1.21 1.53 2kw2A17 ILE 84 HG23 -0.93 -0.00 -0.14 -0.04 0.93 -0.18 2kw2A17 ILE 84 HD13 -0.08 -0.03 -0.16 -0.04 0.88 0.56 2kw2A17 ASP 85 H -0.03 0.51 -0.22 -0.55 8.40 8.12 2kw2A17 ASP 85 HA 0.01 -0.01 0.50 -0.75 4.63 4.38 2kw2A17 ASP 85 HB2 0.03 0.09 0.23 -0.04 2.71 3.03 2kw2A17 ASP 85 HB3 0.01 0.17 0.19 -0.04 2.70 3.02 2kw2A17 GLU 86 H 0.00 0.39 -0.42 -0.55 8.60 8.02 2kw2A17 GLU 86 HA 0.01 0.04 0.51 -0.75 4.29 4.10 2kw2A17 GLU 86 HB2 -0.00 0.07 0.16 -0.04 2.09 2.27 2kw2A17 GLU 86 HB3 0.03 0.19 0.20 -0.04 1.99 2.36 2kw2A17 GLU 86 HG2 0.02 -0.02 -0.09 -0.04 2.34 2.22 2kw2A17 GLU 86 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 2kw2A17 LEU 87 H 0.03 0.42 -0.12 -0.55 8.37 8.16 2kw2A17 LEU 87 HA 0.04 0.04 0.49 -0.75 4.35 4.16 2kw2A17 LEU 87 HB2 -0.01 0.11 0.15 -0.04 1.64 1.85 2kw2A17 LEU 87 HB3 0.02 -0.06 0.04 -0.04 1.64 1.59 2kw2A17 LEU 87 HG 0.13 0.29 0.12 -0.04 1.64 2.13 2kw2A17 LEU 87 HD13 0.11 -0.00 -0.05 -0.04 0.93 0.95 2kw2A17 LEU 87 HD23 0.10 -0.02 0.04 -0.04 0.89 0.97 2kw2A17 VAL 88 H 0.00 0.50 -0.14 -0.55 8.24 8.06 2kw2A17 VAL 88 HA 0.04 0.12 0.60 -0.75 4.13 4.14 2kw2A17 VAL 88 HB 0.10 0.02 0.08 -0.04 2.12 2.28 2kw2A17 VAL 88 HG13 0.14 0.06 -0.02 -0.04 0.97 1.11 2kw2A17 VAL 88 HG23 0.07 -0.01 0.02 -0.04 0.95 0.98 2kw2A17 ALA 89 H 0.02 0.35 -0.28 -0.55 8.40 7.94 2kw2A17 ALA 89 HA 0.01 0.03 0.55 -0.75 4.34 4.18 2kw2A17 ALA 89 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2kw2A17 ALA 90 H 0.02 0.46 -0.21 -0.55 8.40 8.13 2kw2A17 ALA 90 HA 0.02 0.02 0.40 -0.75 4.34 4.03 2kw2A17 ALA 90 HB3 0.02 0.08 0.13 -0.04 1.41 1.60 2kw2A17 LYS 91 H 0.02 0.29 -0.27 -0.55 8.42 7.91 2kw2A17 LYS 91 HA 0.01 0.06 0.43 -0.75 4.32 4.06 2kw2A17 LYS 91 HB2 0.01 -0.00 0.06 -0.04 1.87 1.90 2kw2A17 LYS 91 HB3 0.02 0.01 0.11 -0.04 1.79 1.89 2kw2A17 LYS 91 HG2 0.03 0.01 0.16 -0.04 1.46 1.62 2kw2A17 LYS 91 HG3 0.02 0.02 -0.03 -0.04 1.46 1.43 2kw2A17 LYS 91 HD2 0.02 -0.03 0.01 -0.04 1.69 1.64 2kw2A17 LYS 91 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 2kw2A17 LYS 91 HE2 0.07 -0.12 0.07 -0.04 2.99 2.97 2kw2A17 LYS 91 HE3 0.04 -0.04 0.05 -0.04 2.99 3.00 2kw2A17 GLY 92 H 0.01 0.36 -0.18 -0.55 8.43 8.07 2kw2A17 GLY 92 HA2 -0.01 0.04 0.58 -0.51 4.01 4.12 2kw2A17 GLY 92 HA3 0.00 0.05 0.34 -0.51 4.01 3.89 2kw2A17 ALA 93 H 0.01 0.32 -0.39 -0.55 8.40 7.80 2kw2A17 ALA 93 HA 0.02 0.03 0.44 -0.75 4.34 4.08 2kw2A17 ALA 93 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 2kw2A17 LEU 94 H 0.01 0.24 -0.34 -0.55 8.37 7.74 2kw2A17 LEU 94 HA 0.04 -0.00 0.42 -0.75 4.35 4.05 2kw2A17 LEU 94 HB2 0.01 0.23 0.06 -0.04 1.64 1.90 2kw2A17 LEU 94 HB3 0.03 -0.09 0.09 -0.04 1.64 1.62 2kw2A17 LEU 94 HG 0.02 0.22 0.19 -0.04 1.64 2.03 2kw2A17 LEU 94 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 2kw2A17 LEU 94 HD23 0.03 -0.03 -0.00 -0.04 0.89 0.84 2kw2A17 GLU 95 H -0.02 0.29 -0.60 -0.55 8.60 7.72 2kw2A17 GLU 95 HA -0.18 -0.02 0.69 -0.75 4.29 4.02 2kw2A17 GLU 95 HB2 -0.13 -0.01 0.13 -0.04 2.09 2.03 2kw2A17 GLU 95 HB3 -0.07 0.14 0.19 -0.04 1.99 2.20 2kw2A17 GLU 95 HG2 -0.35 -0.05 0.04 -0.04 2.34 1.94 2kw2A17 GLU 95 HG3 -0.24 -0.01 -0.17 -0.04 2.34 1.88 2kw2A17 HIS 96 H -0.39 0.11 0.18 -0.55 8.41 7.77 2kw2A17 HIS 96 HA 0.09 0.09 0.38 -0.75 4.63 4.44 2kw2A17 HIS 96 HB2 0.10 -0.02 0.06 -0.04 3.26 3.35 2kw2A17 HIS 96 HB3 0.06 0.07 0.11 -0.04 3.20 3.40 2kw2A17 HIS 96 HD2 0.13 0.00 -0.13 -0.04 6.97 6.93 2kw2A17 HIS 96 HE1 0.04 -0.00 0.04 -0.04 7.75 7.79 2kw2A17 HIS 97 H 0.21 0.17 0.15 -0.55 8.41 8.40 2kw2A17 HIS 97 HA 0.01 0.00 0.30 -0.75 4.63 4.18 2kw2A17 HIS 97 HB2 0.14 -0.08 -0.24 -0.04 3.26 3.05 2kw2A17 HIS 97 HB3 0.13 0.16 -0.15 -0.04 3.20 3.30 2kw2A17 HIS 97 HD2 0.02 0.04 -0.03 -0.04 6.97 6.95 2kw2A17 HIS 97 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 2kw2A17 HIS 98 H 0.16 0.14 -0.58 -0.55 8.41 7.58 2kw2A17 HIS 98 HA 0.09 0.05 0.22 -0.75 4.63 4.23 2kw2A17 HIS 98 HB2 -0.02 -0.02 -0.02 -0.04 3.26 3.17 2kw2A17 HIS 98 HB3 -0.00 0.02 0.03 -0.04 3.20 3.20 2kw2A17 HIS 98 HD2 -0.21 0.04 0.12 -0.04 6.97 6.87 2kw2A17 HIS 98 HE1 -0.07 -0.06 -0.01 -0.04 7.75 7.56 2kw2A17 HIS 99 H 0.27 0.16 -0.06 -0.55 8.41 8.23 2kw2A17 HIS 99 HA 0.17 0.13 0.51 -0.75 4.63 4.68 2kw2A17 HIS 99 HB2 0.05 -0.00 0.17 -0.04 3.26 3.44 2kw2A17 HIS 99 HB3 0.07 -0.02 0.11 -0.04 3.20 3.32 2kw2A17 HIS 99 HD2 0.05 0.04 -0.25 -0.04 6.97 6.76 2kw2A17 HIS 99 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 2kw2A17 HIS 100 H -0.03 0.69 -0.14 -0.55 8.41 8.39 2kw2A17 HIS 100 HA 0.02 0.03 0.51 -0.75 4.63 4.44 2kw2A17 HIS 100 HB2 0.01 0.06 -0.11 -0.04 3.26 3.19 2kw2A17 HIS 100 HB3 0.01 0.03 -0.01 -0.04 3.20 3.18 2kw2A17 HIS 100 HD2 -0.07 0.01 -0.06 -0.04 6.97 6.81 2kw2A17 HIS 100 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 2kw2A17 HIS 101 H -0.03 0.19 -0.04 -0.55 8.41 7.98 2kw2A17 HIS 101 HA 0.01 0.21 0.51 -0.75 4.63 4.61 2kw2A17 HIS 101 HB2 -0.01 -0.02 0.01 -0.04 3.26 3.21 2kw2A17 HIS 101 HB3 0.00 -0.00 0.07 -0.04 3.20 3.23 2kw2A17 HIS 101 HD2 0.04 -0.06 0.07 -0.04 6.97 6.98 2kw2A17 HIS 101 HE1 -0.02 0.17 0.02 -0.04 7.75 7.88