============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 8 0.900 5.484 -12.405 7.157 -99.200 -91.000 TRP 16 1.040 -4.997 -17.217 7.328 -99.200 -91.000 TRP6 16 1.020 -5.279 -19.407 8.153 -99.200 -91.000 PHE 21 1.000 -6.878 -5.303 4.776 -99.200 -91.000 TYR 32 0.840 -3.026 -0.405 -9.411 -99.200 -91.000 HIS 36 0.900 -2.798 -4.444 -9.163 -99.200 -91.000 TYR 63 0.840 -2.098 -2.143 7.204 -99.200 -91.000 TYR 65 0.840 1.419 -2.401 -2.557 -99.200 -91.000 PHE 84 1.000 -5.254 10.406 3.631 -99.200 -91.000 HIS 86 0.900 -6.718 4.947 12.573 -99.200 -91.000 TRP 97 1.040 0.700 -9.598 -1.315 -99.200 -91.000 TRP6 97 1.020 -0.490 -9.050 0.641 -99.200 -91.000 TYR 119 0.840 27.255 -11.864 -3.661 -99.200 -91.000 HIS 127 0.900 40.937 -0.820 7.735 -99.200 -91.000 HIS 128 0.900 37.597 -1.769 12.747 -99.200 -91.000 HIS 129 0.900 45.707 -1.687 15.532 -99.200 -91.000 HIS 130 0.900 38.510 0.751 19.721 -99.200 -91.000 HIS 131 0.900 47.146 6.050 18.849 -99.200 -91.000 HIS 132 0.900 42.311 1.974 24.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl3A17 MET 1 HA 0.06 -0.12 0.15 -0.75 4.52 3.86 2kl3A17 MET 1 HB2 -0.01 -0.02 -0.12 -0.04 2.15 1.96 2kl3A17 MET 1 HB3 0.09 0.01 -0.00 -0.04 2.03 2.09 2kl3A17 MET 1 HG2 0.01 -0.02 -0.07 -0.04 2.63 2.52 2kl3A17 MET 1 HG3 -0.31 -0.00 -0.03 -0.04 2.56 2.17 2kl3A17 MET 1 HE3 -0.40 -0.05 -0.24 -0.04 2.10 1.37 2kl3A17 GLU 2 H 0.07 0.02 -0.01 -0.55 8.60 8.13 2kl3A17 GLU 2 HA -0.02 0.15 0.31 -0.75 4.29 3.97 2kl3A17 GLU 2 HB2 0.07 -0.08 -0.12 -0.04 2.09 1.92 2kl3A17 GLU 2 HB3 0.02 0.02 0.05 -0.04 1.99 2.04 2kl3A17 GLU 2 HG2 0.04 -0.01 0.02 -0.04 2.34 2.34 2kl3A17 GLU 2 HG3 0.02 0.06 -0.00 -0.04 2.34 2.37 2kl3A17 PRO 3 HA -0.06 0.21 0.47 -0.51 4.44 4.55 2kl3A17 PRO 3 HB2 -0.02 -0.03 0.03 -0.04 2.28 2.22 2kl3A17 PRO 3 HB3 -0.03 0.09 0.16 -0.04 2.02 2.20 2kl3A17 PRO 3 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.07 2kl3A17 PRO 3 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 2kl3A17 PRO 3 HD2 -0.01 0.04 0.25 -0.04 3.68 3.91 2kl3A17 PRO 3 HD3 -0.03 0.24 0.19 -0.04 3.65 4.01 2kl3A17 GLN 4 H 0.00 0.13 -0.43 -0.55 8.47 7.63 2kl3A17 GLN 4 HA 0.02 0.10 0.85 -0.75 4.36 4.58 2kl3A17 GLN 4 HB2 0.01 0.09 -0.19 -0.04 2.15 2.01 2kl3A17 GLN 4 HB3 0.01 -0.01 0.03 -0.04 2.02 2.00 2kl3A17 GLN 4 HG2 0.02 -0.04 -0.29 -0.04 2.40 2.05 2kl3A17 GLN 4 HG3 0.02 -0.00 0.01 -0.04 2.39 2.38 2kl3A17 GLN 4 HE21 0.01 0.01 -0.02 -0.04 6.97 6.94 2kl3A17 GLN 4 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 2kl3A17 SER 5 H 0.09 0.49 0.18 -0.55 8.46 8.68 2kl3A17 SER 5 HA 0.06 0.14 0.91 -0.75 4.49 4.85 2kl3A17 SER 5 HB2 0.30 0.01 -0.05 -0.04 3.95 4.17 2kl3A17 SER 5 HB3 0.08 -0.02 -0.00 -0.04 3.93 3.95 2kl3A17 ASP 6 H 0.02 0.16 0.15 -0.55 8.40 8.19 2kl3A17 ASP 6 HA -0.05 0.22 0.59 -0.75 4.63 4.64 2kl3A17 ASP 6 HB2 -0.07 -0.09 0.07 -0.04 2.71 2.58 2kl3A17 ASP 6 HB3 -0.39 0.00 0.14 -0.04 2.70 2.41 2kl3A17 ALA 7 H -0.14 0.41 0.18 -0.55 8.40 8.30 2kl3A17 ALA 7 HA 0.18 0.08 0.27 -0.75 4.34 4.12 2kl3A17 ALA 7 HB3 0.09 0.02 -0.07 -0.04 1.41 1.41 2kl3A17 HIS 8 H -0.57 0.11 -0.14 -0.55 8.41 7.26 2kl3A17 HIS 8 HA -0.26 0.14 0.35 -0.75 4.63 4.11 2kl3A17 HIS 8 HB2 -0.13 0.08 -0.00 -0.04 3.26 3.17 2kl3A17 HIS 8 HB3 -0.15 0.10 0.04 -0.04 3.20 3.15 2kl3A17 HIS 8 HD2 -0.06 -0.01 -0.13 -0.04 6.97 6.72 2kl3A17 HIS 8 HE1 -0.04 0.04 -0.01 -0.04 7.75 7.70 2kl3A17 VAL 9 H 0.06 0.03 -0.49 -0.55 8.24 7.29 2kl3A17 VAL 9 HA 0.01 0.10 0.49 -0.75 4.13 3.98 2kl3A17 VAL 9 HB 0.00 0.16 0.06 -0.04 2.12 2.30 2kl3A17 VAL 9 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.83 2kl3A17 VAL 9 HG23 0.09 -0.04 0.05 -0.04 0.95 1.02 2kl3A17 LEU 10 H -0.04 0.41 -0.16 -0.55 8.37 8.03 2kl3A17 LEU 10 HA -0.37 0.08 0.35 -0.75 4.35 3.65 2kl3A17 LEU 10 HB2 -0.32 -0.01 -0.02 -0.04 1.64 1.24 2kl3A17 LEU 10 HB3 0.25 0.09 0.05 -0.04 1.64 1.99 2kl3A17 LEU 10 HG -0.13 0.03 -0.23 -0.04 1.64 1.26 2kl3A17 LEU 10 HD13 -1.49 0.01 -0.10 -0.04 0.93 -0.70 2kl3A17 LEU 10 HD23 -0.31 -0.02 -0.14 -0.04 0.89 0.39 2kl3A17 LYS 11 H -0.03 0.55 -0.14 -0.55 8.42 8.25 2kl3A17 LYS 11 HA -0.08 0.05 0.41 -0.75 4.32 3.94 2kl3A17 LYS 11 HB2 -1.28 -0.01 0.02 -0.04 1.87 0.57 2kl3A17 LYS 11 HB3 -0.31 0.03 0.11 -0.04 1.79 1.58 2kl3A17 LYS 11 HG2 -0.18 -0.02 -0.17 -0.04 1.46 1.05 2kl3A17 LYS 11 HG3 -0.70 -0.03 0.04 -0.04 1.46 0.74 2kl3A17 LYS 11 HD2 -0.62 -0.04 -0.27 -0.04 1.69 0.72 2kl3A17 LYS 11 HD3 -0.26 -0.04 -0.11 -0.04 1.68 1.23 2kl3A17 LYS 11 HE2 -0.06 -0.10 -0.07 -0.04 2.99 2.72 2kl3A17 LYS 11 HE3 -0.22 0.07 -0.05 -0.04 2.99 2.75 2kl3A17 SER 12 H -0.04 0.57 -0.26 -0.55 8.46 8.18 2kl3A17 SER 12 HA 0.27 0.01 0.44 -0.75 4.49 4.46 2kl3A17 SER 12 HB2 -0.05 0.14 0.15 -0.04 3.95 4.15 2kl3A17 SER 12 HB3 -0.13 -0.06 0.06 -0.04 3.93 3.77 2kl3A17 ARG 13 H 0.01 0.35 -0.39 -0.55 8.46 7.87 2kl3A17 ARG 13 HA 0.14 -0.08 0.60 -0.75 4.34 4.25 2kl3A17 ARG 13 HB2 -0.24 0.13 0.12 -0.04 1.90 1.88 2kl3A17 ARG 13 HB3 0.09 0.11 -0.01 -0.04 1.80 1.95 2kl3A17 ARG 13 HG2 0.04 -0.09 0.04 -0.04 1.67 1.62 2kl3A17 ARG 13 HG3 -0.06 0.12 0.01 -0.04 1.67 1.70 2kl3A17 ARG 13 HD2 -0.29 -0.05 -0.09 -0.04 3.22 2.74 2kl3A17 ARG 13 HD3 -0.07 0.06 -0.04 -0.04 3.22 3.13 2kl3A17 LEU 14 H 0.17 0.39 -0.18 -0.55 8.37 8.21 2kl3A17 LEU 14 HA 0.38 0.06 0.35 -0.75 4.35 4.38 2kl3A17 LEU 14 HB2 0.41 -0.01 0.09 -0.04 1.64 2.10 2kl3A17 LEU 14 HB3 0.24 0.03 0.13 -0.04 1.64 2.00 2kl3A17 LEU 14 HG 0.33 0.01 -0.00 -0.04 1.64 1.93 2kl3A17 LEU 14 HD13 0.44 -0.01 -0.00 -0.04 0.93 1.32 2kl3A17 LEU 14 HD23 0.14 0.00 -0.12 -0.04 0.89 0.88 2kl3A17 GLU 15 H 0.17 0.48 -0.04 -0.55 8.60 8.67 2kl3A17 GLU 15 HA -0.04 0.08 0.49 -0.75 4.29 4.07 2kl3A17 GLU 15 HB2 0.16 -0.05 0.12 -0.04 2.09 2.28 2kl3A17 GLU 15 HB3 -0.31 -0.03 0.02 -0.04 1.99 1.63 2kl3A17 GLU 15 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 2kl3A17 GLU 15 HG3 0.07 0.09 0.08 -0.04 2.34 2.54 2kl3A17 TRP 16 H 0.40 0.28 0.04 -0.55 7.97 8.15 2kl3A17 TRP 16 HA 0.01 0.07 0.57 -0.75 4.62 4.51 2kl3A17 TRP 16 HB2 -0.00 0.13 0.16 -0.04 3.23 3.48 2kl3A17 TRP 16 HB3 -0.00 -0.08 0.05 -0.04 3.23 3.16 2kl3A17 TRP 16 HD1 -0.03 0.01 0.16 -0.04 7.22 7.31 2kl3A17 TRP 16 HE1 -0.05 0.00 -0.01 -0.04 10.20 10.10 2kl3A17 TRP 16 HE3 -0.01 0.02 0.01 -0.04 7.59 7.57 2kl3A17 TRP 16 HZ2 -0.04 -0.01 -0.01 -0.04 7.44 7.35 2kl3A17 TRP 16 HZ3 -0.01 -0.03 0.00 -0.04 7.13 7.05 2kl3A17 TRP 16 HH2 -0.02 -0.03 -0.00 -0.04 7.19 7.09 2kl3A17 GLY 17 H 0.25 0.29 0.20 -0.55 8.43 8.61 2kl3A17 GLY 17 HA2 0.14 0.00 0.37 -0.51 4.01 4.02 2kl3A17 GLY 17 HA3 0.15 -0.15 0.44 -0.51 4.01 3.94 2kl3A17 GLU 18 H 0.16 -0.00 0.18 -0.55 8.60 8.39 2kl3A17 GLU 18 HA 0.09 0.29 0.87 -0.75 4.29 4.79 2kl3A17 GLU 18 HB2 0.08 0.00 0.08 -0.04 2.09 2.21 2kl3A17 GLU 18 HB3 0.09 0.02 0.03 -0.04 1.99 2.09 2kl3A17 GLU 18 HG2 0.18 -0.09 -0.03 -0.04 2.34 2.36 2kl3A17 GLU 18 HG3 0.10 0.02 0.01 -0.04 2.34 2.44 2kl3A17 PRO 19 HA -0.33 0.17 0.38 -0.51 4.44 4.14 2kl3A17 PRO 19 HB2 -0.17 -0.00 0.21 -0.04 2.28 2.28 2kl3A17 PRO 19 HB3 -0.09 0.10 0.10 -0.04 2.02 2.09 2kl3A17 PRO 19 HG2 -0.04 -0.01 -0.00 -0.04 2.03 1.94 2kl3A17 PRO 19 HG3 -0.02 0.05 0.08 -0.04 2.03 2.09 2kl3A17 PRO 19 HD2 0.03 0.03 0.13 -0.04 3.68 3.83 2kl3A17 PRO 19 HD3 0.03 0.24 0.23 -0.04 3.65 4.10 2kl3A17 ALA 20 H 0.11 0.13 -0.77 -0.55 8.40 7.33 2kl3A17 ALA 20 HA 0.01 0.10 0.43 -0.75 4.34 4.14 2kl3A17 ALA 20 HB3 0.11 -0.01 0.10 -0.04 1.41 1.57 2kl3A17 PHE 21 H -0.31 0.64 -0.29 -0.55 8.34 7.84 2kl3A17 PHE 21 HA 0.15 0.22 0.64 -0.75 4.62 4.87 2kl3A17 PHE 21 HB2 0.30 -0.04 -0.06 -0.04 3.15 3.31 2kl3A17 PHE 21 HB3 0.19 0.05 -0.24 -0.04 3.06 3.02 2kl3A17 PHE 21 HD2 0.06 -0.04 -0.38 -0.04 7.28 6.88 2kl3A17 PHE 21 HE2 0.02 0.13 -0.21 -0.04 7.38 7.27 2kl3A17 PHE 21 HZ 0.07 0.00 -0.19 -0.04 7.32 7.16 2kl3A17 THR 22 H 0.33 0.72 0.32 -0.55 8.28 9.10 2kl3A17 THR 22 HA 0.10 0.19 0.90 -0.75 4.39 4.83 2kl3A17 THR 22 HB 0.12 -0.02 -0.01 -0.04 4.32 4.37 2kl3A17 THR 22 HG23 0.06 -0.00 -0.15 -0.04 1.22 1.09 2kl3A17 ILE 23 H 0.15 0.26 0.14 -0.55 8.25 8.24 2kl3A17 ILE 23 HA 0.19 0.31 0.87 -0.75 4.18 4.80 2kl3A17 ILE 23 HB 0.09 0.00 0.07 -0.04 1.89 2.01 2kl3A17 ILE 23 HG12 0.09 -0.01 -0.14 -0.04 1.49 1.39 2kl3A17 ILE 23 HG13 0.35 0.03 -0.16 -0.04 1.21 1.39 2kl3A17 ILE 23 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 2kl3A17 ILE 23 HD13 -0.08 0.02 -0.16 -0.04 0.88 0.62 2kl3A17 LEU 24 H 0.17 0.72 0.37 -0.55 8.37 9.08 2kl3A17 LEU 24 HA 0.04 0.15 0.98 -0.75 4.35 4.76 2kl3A17 LEU 24 HB2 -0.01 -0.07 0.05 -0.04 1.64 1.57 2kl3A17 LEU 24 HB3 -0.06 0.02 -0.09 -0.04 1.64 1.48 2kl3A17 LEU 24 HG 0.02 0.06 -0.29 -0.04 1.64 1.38 2kl3A17 LEU 24 HD13 -0.13 0.01 -0.14 -0.04 0.93 0.62 2kl3A17 LEU 24 HD23 -0.01 0.05 -0.26 -0.04 0.89 0.63 2kl3A17 ASP 25 H -0.02 0.56 0.25 -0.55 8.40 8.64 2kl3A17 ASP 25 HA -0.73 0.28 1.05 -0.75 4.63 4.47 2kl3A17 ASP 25 HB2 -0.00 0.01 0.10 -0.04 2.71 2.78 2kl3A17 ASP 25 HB3 0.08 0.06 0.21 -0.04 2.70 3.01 2kl3A17 VAL 26 H -0.30 0.59 0.27 -0.55 8.24 8.25 2kl3A17 VAL 26 HA -0.12 0.43 0.65 -0.75 4.13 4.33 2kl3A17 VAL 26 HB -0.08 -0.08 0.15 -0.04 2.12 2.06 2kl3A17 VAL 26 HG13 -0.09 0.09 -0.19 -0.04 0.97 0.73 2kl3A17 VAL 26 HG23 -0.09 0.02 -0.29 -0.04 0.95 0.54 2kl3A17 ARG 27 H -0.17 0.21 -0.11 -0.55 8.46 7.83 2kl3A17 ARG 27 HA -0.06 0.04 0.57 -0.75 4.34 4.14 2kl3A17 ARG 27 HB2 -0.04 0.07 0.04 -0.04 1.90 1.93 2kl3A17 ARG 27 HB3 -0.08 -0.26 0.10 -0.04 1.80 1.51 2kl3A17 ARG 27 HG2 -0.16 0.03 0.02 -0.04 1.67 1.52 2kl3A17 ARG 27 HG3 -0.04 -0.07 0.02 -0.04 1.67 1.54 2kl3A17 ARG 27 HD2 -0.01 0.26 -0.14 -0.04 3.22 3.29 2kl3A17 ARG 27 HD3 -0.01 -0.04 -0.07 -0.04 3.22 3.06 2kl3A17 ASP 28 H -0.04 0.27 0.00 -0.55 8.40 8.08 2kl3A17 ASP 28 HA -0.03 0.11 0.44 -0.75 4.63 4.39 2kl3A17 ASP 28 HB2 -0.01 0.30 -0.02 -0.04 2.71 2.94 2kl3A17 ASP 28 HB3 0.00 -0.14 -0.05 -0.04 2.70 2.48 2kl3A17 ARG 29 H -0.02 0.21 0.15 -0.55 8.46 8.25 2kl3A17 ARG 29 HA -0.05 0.17 0.46 -0.75 4.34 4.17 2kl3A17 ARG 29 HB2 -0.05 0.04 0.13 -0.04 1.90 1.98 2kl3A17 ARG 29 HB3 -0.01 -0.03 0.15 -0.04 1.80 1.87 2kl3A17 ARG 29 HG2 -0.02 0.06 -0.00 -0.04 1.67 1.67 2kl3A17 ARG 29 HG3 0.01 0.01 -0.19 -0.04 1.67 1.45 2kl3A17 ARG 29 HD2 -0.13 -0.06 0.10 -0.04 3.22 3.09 2kl3A17 ARG 29 HD3 -0.10 0.06 0.02 -0.04 3.22 3.15 2kl3A17 SER 30 H 0.02 0.06 -0.02 -0.55 8.46 7.97 2kl3A17 SER 30 HA 0.05 0.20 0.55 -0.75 4.49 4.54 2kl3A17 SER 30 HB2 0.02 -0.05 0.09 -0.04 3.95 3.97 2kl3A17 SER 30 HB3 0.02 0.08 0.01 -0.04 3.93 4.01 2kl3A17 THR 31 H 0.03 -0.00 -0.16 -0.55 8.28 7.60 2kl3A17 THR 31 HA 0.03 0.10 0.48 -0.75 4.39 4.24 2kl3A17 THR 31 HB 0.02 -0.07 -0.03 -0.04 4.32 4.19 2kl3A17 THR 31 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 2kl3A17 TYR 32 H 0.12 0.30 -0.44 -0.55 8.29 7.72 2kl3A17 TYR 32 HA -0.01 0.10 0.43 -0.75 4.56 4.33 2kl3A17 TYR 32 HB2 -0.11 -0.05 0.11 -0.04 3.06 2.97 2kl3A17 TYR 32 HB3 -0.08 0.20 0.19 -0.04 2.98 3.25 2kl3A17 TYR 32 HD2 -0.14 -0.02 -0.07 -0.04 7.15 6.88 2kl3A17 TYR 32 HE2 -0.22 -0.00 -0.29 -0.04 6.85 6.30 2kl3A17 ASN 33 H 0.14 0.31 -0.19 -0.55 8.53 8.24 2kl3A17 ASN 33 HA -0.11 0.08 0.37 -0.75 4.76 4.35 2kl3A17 ASN 33 HB2 0.05 0.08 0.22 -0.04 2.88 3.19 2kl3A17 ASN 33 HB3 0.03 -0.04 0.03 -0.04 2.79 2.77 2kl3A17 ASN 33 HD21 0.13 0.21 0.20 -0.04 7.03 7.53 2kl3A17 ASN 33 HD22 0.13 -0.05 0.01 -0.04 7.74 7.79 2kl3A17 ASP 34 H 0.03 0.51 -0.19 -0.55 8.40 8.21 2kl3A17 ASP 34 HA 0.01 -0.19 0.51 -0.75 4.63 4.22 2kl3A17 ASP 34 HB2 0.02 0.15 0.22 -0.04 2.71 3.06 2kl3A17 ASP 34 HB3 0.02 -0.06 0.07 -0.04 2.70 2.69 2kl3A17 GLY 35 H 0.03 0.66 -0.14 -0.55 8.43 8.43 2kl3A17 GLY 35 HA2 -0.05 0.10 0.60 -0.51 4.01 4.16 2kl3A17 GLY 35 HA3 0.01 -0.09 0.25 -0.51 4.01 3.67 2kl3A17 HIS 36 H -0.26 0.68 0.31 -0.55 8.41 8.61 2kl3A17 HIS 36 HA 0.10 -0.05 0.58 -0.75 4.63 4.50 2kl3A17 HIS 36 HB2 0.07 -0.11 0.10 -0.04 3.26 3.28 2kl3A17 HIS 36 HB3 -0.21 0.07 -0.05 -0.04 3.20 2.97 2kl3A17 HIS 36 HD2 -0.06 0.11 -0.06 -0.04 6.97 6.92 2kl3A17 HIS 36 HE1 -0.29 -0.07 -0.23 -0.04 7.75 7.12 2kl3A17 ILE 37 H 0.11 0.05 0.10 -0.55 8.25 7.96 2kl3A17 ILE 37 HA -0.37 0.15 0.53 -0.75 4.18 3.74 2kl3A17 ILE 37 HB -0.46 -0.07 -0.01 -0.04 1.89 1.31 2kl3A17 ILE 37 HG12 -2.34 0.08 -0.04 -0.04 1.49 -0.85 2kl3A17 ILE 37 HG13 -1.11 -0.13 0.00 -0.04 1.21 -0.07 2kl3A17 ILE 37 HG23 -0.68 0.08 -0.17 -0.04 0.93 0.12 2kl3A17 ILE 37 HD13 -1.65 0.00 -0.10 -0.04 0.88 -0.91 2kl3A17 MET 38 H 0.03 0.57 0.24 -0.55 8.47 8.77 2kl3A17 MET 38 HA -0.01 -0.06 0.31 -0.75 4.52 4.01 2kl3A17 MET 38 HB2 0.10 -0.02 -0.26 -0.04 2.15 1.93 2kl3A17 MET 38 HB3 0.14 0.04 0.10 -0.04 2.03 2.27 2kl3A17 MET 38 HG2 0.07 0.03 -0.08 -0.04 2.63 2.61 2kl3A17 MET 38 HG3 0.06 0.03 -0.26 -0.04 2.56 2.35 2kl3A17 MET 38 HE3 0.03 -0.00 -0.18 -0.04 2.10 1.91 2kl3A17 GLY 39 H 0.11 0.09 0.23 -0.55 8.43 8.32 2kl3A17 GLY 39 HA2 0.10 -0.00 0.31 -0.51 4.01 3.91 2kl3A17 GLY 39 HA3 0.06 0.13 0.55 -0.51 4.01 4.25 2kl3A17 ALA 40 H 0.24 0.31 -0.01 -0.55 8.40 8.39 2kl3A17 ALA 40 HA 0.13 0.14 0.63 -0.75 4.34 4.48 2kl3A17 ALA 40 HB3 0.27 -0.05 -0.03 -0.04 1.41 1.56 2kl3A17 MET 41 H 0.11 0.57 0.30 -0.55 8.47 8.90 2kl3A17 MET 41 HA -0.02 0.15 0.66 -0.75 4.52 4.56 2kl3A17 MET 41 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.17 2kl3A17 MET 41 HB3 -0.06 -0.01 -0.06 -0.04 2.03 1.86 2kl3A17 MET 41 HG2 0.05 0.05 0.01 -0.04 2.63 2.70 2kl3A17 MET 41 HG3 0.02 -0.01 -0.07 -0.04 2.56 2.46 2kl3A17 MET 41 HE3 -0.02 -0.01 -0.05 -0.04 2.10 1.98 2kl3A17 ALA 42 H -0.29 0.22 0.10 -0.55 8.40 7.88 2kl3A17 ALA 42 HA -0.92 0.08 0.66 -0.75 4.34 3.40 2kl3A17 ALA 42 HB3 -0.59 0.01 0.14 -0.04 1.41 0.93 2kl3A17 MET 43 H -0.25 0.36 0.04 -0.55 8.47 8.08 2kl3A17 MET 43 HA -0.13 0.18 0.66 -0.75 4.52 4.48 2kl3A17 MET 43 HB2 -0.11 -0.06 -0.07 -0.04 2.15 1.87 2kl3A17 MET 43 HB3 -0.11 -0.04 -0.06 -0.04 2.03 1.77 2kl3A17 MET 43 HG2 -0.09 0.04 -0.17 -0.04 2.63 2.37 2kl3A17 MET 43 HG3 -0.09 0.03 -0.14 -0.04 2.56 2.32 2kl3A17 MET 43 HE3 -0.03 0.03 -0.23 -0.04 2.10 1.83 2kl3A17 PRO 44 HA -0.10 0.05 0.28 -0.51 4.44 4.16 2kl3A17 PRO 44 HB2 -0.06 -0.04 -0.04 -0.04 2.28 2.11 2kl3A17 PRO 44 HB3 -0.07 -0.10 -0.10 -0.04 2.02 1.71 2kl3A17 PRO 44 HG2 -0.06 -0.11 0.07 -0.04 2.03 1.88 2kl3A17 PRO 44 HG3 -0.08 0.07 0.02 -0.04 2.03 2.00 2kl3A17 PRO 44 HD2 -0.10 0.17 0.00 -0.04 3.68 3.71 2kl3A17 PRO 44 HD3 -0.16 0.18 -0.24 -0.04 3.65 3.39 2kl3A17 ILE 45 H -0.07 0.51 0.17 -0.55 8.25 8.31 2kl3A17 ILE 45 HA -0.06 0.06 0.26 -0.75 4.18 3.68 2kl3A17 ILE 45 HB -0.05 0.24 0.30 -0.04 1.89 2.34 2kl3A17 ILE 45 HG12 -0.03 0.03 0.02 -0.04 1.49 1.47 2kl3A17 ILE 45 HG13 -0.04 -0.01 0.11 -0.04 1.21 1.23 2kl3A17 ILE 45 HG23 -0.03 -0.02 -0.00 -0.04 0.93 0.84 2kl3A17 ILE 45 HD13 -0.03 -0.01 0.05 -0.04 0.88 0.84 2kl3A17 GLU 46 H -0.04 -0.04 -0.55 -0.55 8.60 7.43 2kl3A17 GLU 46 HA -0.03 0.14 0.54 -0.75 4.29 4.19 2kl3A17 GLU 46 HB2 -0.03 -0.07 0.06 -0.04 2.09 2.00 2kl3A17 GLU 46 HB3 -0.02 0.07 0.03 -0.04 1.99 2.03 2kl3A17 GLU 46 HG2 -0.02 0.07 0.03 -0.04 2.34 2.37 2kl3A17 GLU 46 HG3 -0.03 -0.10 0.02 -0.04 2.34 2.20 2kl3A17 ASP 47 H -0.05 0.22 -0.03 -0.55 8.40 8.00 2kl3A17 ASP 47 HA -0.03 0.19 0.65 -0.75 4.63 4.69 2kl3A17 ASP 47 HB2 -0.04 -0.06 0.04 -0.04 2.71 2.62 2kl3A17 ASP 47 HB3 -0.05 0.04 0.01 -0.04 2.70 2.66 2kl3A17 LEU 48 H -0.05 0.32 -0.42 -0.55 8.37 7.67 2kl3A17 LEU 48 HA -0.08 -0.03 0.05 -0.75 4.35 3.53 2kl3A17 LEU 48 HB2 -0.08 -0.00 -0.35 -0.04 1.64 1.16 2kl3A17 LEU 48 HB3 -0.07 0.05 -0.07 -0.04 1.64 1.52 2kl3A17 LEU 48 HG -0.16 0.05 -0.41 -0.04 1.64 1.08 2kl3A17 LEU 48 HD13 -0.14 0.01 -0.15 -0.04 0.93 0.61 2kl3A17 LEU 48 HD23 -0.10 -0.00 -0.09 -0.04 0.89 0.66 2kl3A17 VAL 49 H -0.03 0.15 -0.32 -0.55 8.24 7.49 2kl3A17 VAL 49 HA 0.00 0.10 0.26 -0.75 4.13 3.74 2kl3A17 VAL 49 HB 0.01 -0.06 0.05 -0.04 2.12 2.08 2kl3A17 VAL 49 HG13 0.07 0.03 -0.10 -0.04 0.97 0.93 2kl3A17 VAL 49 HG23 0.00 0.03 -0.05 -0.04 0.95 0.89 2kl3A17 ASP 50 H 0.00 0.08 -0.15 -0.55 8.40 7.79 2kl3A17 ASP 50 HA 0.03 0.10 0.40 -0.75 4.63 4.41 2kl3A17 ASP 50 HB2 -0.01 0.01 0.14 -0.04 2.71 2.82 2kl3A17 ASP 50 HB3 0.00 0.02 0.02 -0.04 2.70 2.70 2kl3A17 ARG 51 H -0.02 0.62 -0.04 -0.55 8.46 8.48 2kl3A17 ARG 51 HA -0.01 0.01 0.34 -0.75 4.34 3.92 2kl3A17 ARG 51 HB2 -0.06 0.02 -0.01 -0.04 1.90 1.82 2kl3A17 ARG 51 HB3 -0.06 0.03 -0.05 -0.04 1.80 1.68 2kl3A17 ARG 51 HG2 -0.04 0.01 0.03 -0.04 1.67 1.63 2kl3A17 ARG 51 HG3 -0.07 -0.10 -0.04 -0.04 1.67 1.41 2kl3A17 ARG 51 HD2 -0.07 0.14 0.07 -0.04 3.22 3.32 2kl3A17 ARG 51 HD3 -0.04 -0.01 0.04 -0.04 3.22 3.18 2kl3A17 ALA 52 H -0.02 0.64 -0.14 -0.55 8.40 8.32 2kl3A17 ALA 52 HA 0.03 -0.03 0.36 -0.75 4.34 3.95 2kl3A17 ALA 52 HB3 -0.23 0.00 -0.00 -0.04 1.41 1.14 2kl3A17 SER 53 H 0.19 0.44 -0.20 -0.55 8.46 8.33 2kl3A17 SER 53 HA 0.19 0.06 0.30 -0.75 4.49 4.28 2kl3A17 SER 53 HB2 0.19 0.02 0.12 -0.04 3.95 4.25 2kl3A17 SER 53 HB3 0.09 -0.00 0.14 -0.04 3.93 4.11 2kl3A17 SER 54 H 0.06 0.40 -0.32 -0.55 8.46 8.06 2kl3A17 SER 54 HA 0.02 0.05 0.56 -0.75 4.49 4.36 2kl3A17 SER 54 HB2 0.01 -0.04 0.07 -0.04 3.95 3.95 2kl3A17 SER 54 HB3 0.01 0.04 0.14 -0.04 3.93 4.08 2kl3A17 SER 55 H 0.04 0.42 0.04 -0.55 8.46 8.41 2kl3A17 SER 55 HA 0.01 0.04 0.47 -0.75 4.49 4.27 2kl3A17 SER 55 HB2 0.02 0.03 0.08 -0.04 3.95 4.04 2kl3A17 SER 55 HB3 0.01 -0.06 0.02 -0.04 3.93 3.86 2kl3A17 LEU 56 H 0.09 0.50 -0.02 -0.55 8.37 8.40 2kl3A17 LEU 56 HA 0.06 0.04 0.66 -0.75 4.35 4.36 2kl3A17 LEU 56 HB2 0.24 0.17 0.10 -0.04 1.64 2.10 2kl3A17 LEU 56 HB3 0.21 0.02 0.05 -0.04 1.64 1.87 2kl3A17 LEU 56 HG 0.06 -0.08 -0.17 -0.04 1.64 1.41 2kl3A17 LEU 56 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.79 2kl3A17 LEU 56 HD23 0.06 0.01 -0.09 -0.04 0.89 0.83 2kl3A17 GLU 57 H 0.06 0.03 0.10 -0.55 8.60 8.24 2kl3A17 GLU 57 HA -0.08 0.26 0.76 -0.75 4.29 4.48 2kl3A17 GLU 57 HB2 -0.01 -0.06 0.03 -0.04 2.09 2.02 2kl3A17 GLU 57 HB3 -0.07 -0.24 0.19 -0.04 1.99 1.83 2kl3A17 GLU 57 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.28 2kl3A17 GLU 57 HG3 -0.03 0.13 -0.01 -0.04 2.34 2.38 2kl3A17 LYS 58 H -0.17 0.10 0.17 -0.55 8.42 7.96 2kl3A17 LYS 58 HA -0.45 0.27 0.76 -0.75 4.32 4.15 2kl3A17 LYS 58 HB2 -0.24 -0.02 0.07 -0.04 1.87 1.64 2kl3A17 LYS 58 HB3 -0.31 0.13 -0.06 -0.04 1.79 1.51 2kl3A17 LYS 58 HG2 -1.42 0.06 -0.27 -0.04 1.46 -0.22 2kl3A17 LYS 58 HG3 -0.46 -0.02 -0.11 -0.04 1.46 0.84 2kl3A17 LYS 58 HD2 -0.23 -0.05 -0.05 -0.04 1.69 1.32 2kl3A17 LYS 58 HD3 -0.33 -0.02 -0.32 -0.04 1.68 0.97 2kl3A17 LYS 58 HE2 -0.40 -0.00 -0.08 -0.04 2.99 2.46 2kl3A17 LYS 58 HE3 -0.24 -0.04 -0.02 -0.04 2.99 2.65 2kl3A17 SER 59 H -0.12 0.01 0.11 -0.55 8.46 7.92 2kl3A17 SER 59 HA -0.30 0.13 0.70 -0.75 4.49 4.26 2kl3A17 SER 59 HB2 -0.14 -0.00 0.03 -0.04 3.95 3.79 2kl3A17 SER 59 HB3 -0.28 0.06 0.13 -0.04 3.93 3.79 2kl3A17 ARG 60 H -0.02 -0.06 -0.55 -0.55 8.46 7.27 2kl3A17 ARG 60 HA 0.02 0.04 0.34 -0.75 4.34 3.98 2kl3A17 ARG 60 HB2 0.04 -0.10 -0.02 -0.04 1.90 1.78 2kl3A17 ARG 60 HB3 0.11 0.13 -0.12 -0.04 1.80 1.88 2kl3A17 ARG 60 HG2 0.08 -0.03 -0.13 -0.04 1.67 1.56 2kl3A17 ARG 60 HG3 0.12 0.08 -0.51 -0.04 1.67 1.32 2kl3A17 ARG 60 HD2 0.07 0.05 -0.16 -0.04 3.22 3.14 2kl3A17 ARG 60 HD3 0.08 -0.08 -0.00 -0.04 3.22 3.17 2kl3A17 ASP 61 H 0.14 0.11 0.11 -0.55 8.40 8.21 2kl3A17 ASP 61 HA 0.20 0.12 0.50 -0.75 4.63 4.70 2kl3A17 ASP 61 HB2 0.25 0.10 0.31 -0.04 2.71 3.33 2kl3A17 ASP 61 HB3 0.28 -0.05 0.08 -0.04 2.70 2.96 2kl3A17 ILE 62 H 0.08 0.83 0.38 -0.55 8.25 8.98 2kl3A17 ILE 62 HA 0.17 0.19 0.96 -0.75 4.18 4.74 2kl3A17 ILE 62 HB 0.02 0.09 0.20 -0.04 1.89 2.16 2kl3A17 ILE 62 HG12 0.10 -0.07 -0.18 -0.04 1.49 1.30 2kl3A17 ILE 62 HG13 0.14 0.22 -0.34 -0.04 1.21 1.19 2kl3A17 ILE 62 HG23 -0.01 -0.03 -0.20 -0.04 0.93 0.65 2kl3A17 ILE 62 HD13 0.14 -0.01 -0.10 -0.04 0.88 0.87 2kl3A17 TYR 63 H 0.27 0.72 0.28 -0.55 8.29 9.02 2kl3A17 TYR 63 HA 0.03 0.22 0.99 -0.75 4.56 5.05 2kl3A17 TYR 63 HB2 0.02 0.00 -0.00 -0.04 3.06 3.04 2kl3A17 TYR 63 HB3 -0.03 -0.07 -0.11 -0.04 2.98 2.73 2kl3A17 TYR 63 HD2 0.03 -0.01 -0.27 -0.04 7.15 6.85 2kl3A17 TYR 63 HE2 -0.00 -0.01 -0.18 -0.04 6.85 6.62 2kl3A17 VAL 64 H 0.05 0.75 0.32 -0.55 8.24 8.81 2kl3A17 VAL 64 HA 0.13 0.20 0.94 -0.75 4.13 4.65 2kl3A17 VAL 64 HB 0.00 0.07 0.11 -0.04 2.12 2.26 2kl3A17 VAL 64 HG13 -0.02 -0.05 -0.13 -0.04 0.97 0.72 2kl3A17 VAL 64 HG23 -0.05 0.02 -0.18 -0.04 0.95 0.70 2kl3A17 TYR 65 H 0.16 0.73 0.42 -0.55 8.29 9.04 2kl3A17 TYR 65 HA 0.00 0.03 0.74 -0.75 4.56 4.57 2kl3A17 TYR 65 HB2 -0.01 -0.07 0.11 -0.04 3.06 3.06 2kl3A17 TYR 65 HB3 -0.01 0.08 -0.12 -0.04 2.98 2.89 2kl3A17 TYR 65 HD2 -0.03 0.02 -0.03 -0.04 7.15 7.07 2kl3A17 TYR 65 HE2 -0.04 0.02 -0.17 -0.04 6.85 6.62 2kl3A17 GLY 66 H 0.02 0.14 0.10 -0.55 8.43 8.15 2kl3A17 GLY 66 HA2 -0.18 0.04 0.83 -0.51 4.01 4.19 2kl3A17 GLY 66 HA3 -0.06 0.00 0.27 -0.51 4.01 3.72 2kl3A17 ALA 67 H -0.04 0.13 0.17 -0.55 8.40 8.11 2kl3A17 ALA 67 HA 0.02 0.14 0.65 -0.75 4.34 4.39 2kl3A17 ALA 67 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 2kl3A17 GLY 68 H 0.00 -0.01 0.05 -0.55 8.43 7.94 2kl3A17 GLY 68 HA2 0.03 0.33 0.88 -0.51 4.01 4.74 2kl3A17 GLY 68 HA3 0.02 0.05 0.32 -0.51 4.01 3.88 2kl3A17 ASP 69 H 0.03 0.27 0.13 -0.55 8.40 8.28 2kl3A17 ASP 69 HA 0.03 0.09 0.38 -0.75 4.63 4.38 2kl3A17 ASP 69 HB2 0.02 0.06 0.14 -0.04 2.71 2.89 2kl3A17 ASP 69 HB3 0.02 0.03 0.11 -0.04 2.70 2.82 2kl3A17 GLU 70 H 0.01 0.10 -0.10 -0.55 8.60 8.07 2kl3A17 GLU 70 HA 0.01 0.16 0.37 -0.75 4.29 4.07 2kl3A17 GLU 70 HB2 0.01 0.07 0.10 -0.04 2.09 2.22 2kl3A17 GLU 70 HB3 0.01 -0.08 0.08 -0.04 1.99 1.95 2kl3A17 GLU 70 HG2 0.00 -0.00 -0.22 -0.04 2.34 2.08 2kl3A17 GLU 70 HG3 0.00 0.06 0.01 -0.04 2.34 2.37 2kl3A17 GLN 71 H 0.00 0.03 -0.20 -0.55 8.47 7.75 2kl3A17 GLN 71 HA -0.01 0.13 0.40 -0.75 4.36 4.13 2kl3A17 GLN 71 HB2 -0.01 0.03 0.14 -0.04 2.15 2.27 2kl3A17 GLN 71 HB3 -0.01 -0.06 0.13 -0.04 2.02 2.04 2kl3A17 GLN 71 HG2 -0.04 0.00 -0.16 -0.04 2.40 2.16 2kl3A17 GLN 71 HG3 -0.03 0.11 0.09 -0.04 2.39 2.52 2kl3A17 GLN 71 HE21 -0.03 0.09 0.17 -0.04 6.97 7.16 2kl3A17 GLN 71 HE22 -0.03 0.12 0.28 -0.04 7.69 8.02 2kl3A17 THR 72 H 0.01 0.36 -0.32 -0.55 8.28 7.79 2kl3A17 THR 72 HA 0.00 -0.04 0.32 -0.75 4.39 3.92 2kl3A17 THR 72 HB 0.03 0.29 0.21 -0.04 4.32 4.81 2kl3A17 THR 72 HG23 0.06 0.07 -0.06 -0.04 1.22 1.25 2kl3A17 SER 73 H 0.01 0.48 -0.06 -0.55 8.46 8.34 2kl3A17 SER 73 HA 0.00 0.07 0.33 -0.75 4.49 4.13 2kl3A17 SER 73 HB2 0.01 -0.02 0.11 -0.04 3.95 4.01 2kl3A17 SER 73 HB3 0.00 0.04 0.12 -0.04 3.93 4.05 2kl3A17 GLN 74 H -0.01 0.47 -0.17 -0.55 8.47 8.22 2kl3A17 GLN 74 HA -0.01 0.08 0.47 -0.75 4.36 4.15 2kl3A17 GLN 74 HB2 -0.01 -0.00 0.08 -0.04 2.15 2.18 2kl3A17 GLN 74 HB3 -0.01 0.02 0.16 -0.04 2.02 2.15 2kl3A17 GLN 74 HG2 -0.02 0.02 -0.30 -0.04 2.40 2.07 2kl3A17 GLN 74 HG3 -0.01 0.01 -0.02 -0.04 2.39 2.33 2kl3A17 GLN 74 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2kl3A17 GLN 74 HE22 -0.02 0.03 -0.04 -0.04 7.69 7.62 2kl3A17 ALA 75 H -0.02 0.52 -0.07 -0.55 8.40 8.28 2kl3A17 ALA 75 HA -0.04 0.03 0.46 -0.75 4.34 4.03 2kl3A17 ALA 75 HB3 -0.05 0.02 0.08 -0.04 1.41 1.41 2kl3A17 VAL 76 H -0.03 0.48 -0.18 -0.55 8.24 7.97 2kl3A17 VAL 76 HA -0.05 0.02 0.38 -0.75 4.13 3.72 2kl3A17 VAL 76 HB -0.02 0.14 0.09 -0.04 2.12 2.30 2kl3A17 VAL 76 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 2kl3A17 VAL 76 HG23 -0.02 0.03 -0.14 -0.04 0.95 0.78 2kl3A17 ASN 77 H -0.02 0.36 -0.31 -0.55 8.53 8.02 2kl3A17 ASN 77 HA 0.00 0.05 0.44 -0.75 4.76 4.50 2kl3A17 ASN 77 HB2 -0.00 0.01 0.16 -0.04 2.88 3.00 2kl3A17 ASN 77 HB3 -0.01 0.21 0.25 -0.04 2.79 3.21 2kl3A17 ASN 77 HD21 -0.00 0.03 -0.15 -0.04 7.03 6.86 2kl3A17 ASN 77 HD22 0.00 -0.02 -0.08 -0.04 7.74 7.60 2kl3A17 LEU 78 H -0.02 0.52 -0.09 -0.55 8.37 8.23 2kl3A17 LEU 78 HA 0.00 0.02 0.36 -0.75 4.35 3.97 2kl3A17 LEU 78 HB2 -0.04 0.12 0.18 -0.04 1.64 1.86 2kl3A17 LEU 78 HB3 -0.02 -0.07 0.04 -0.04 1.64 1.55 2kl3A17 LEU 78 HG -0.02 0.17 0.08 -0.04 1.64 1.83 2kl3A17 LEU 78 HD13 -0.03 -0.04 -0.02 -0.04 0.93 0.81 2kl3A17 LEU 78 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2kl3A17 LEU 79 H -0.06 0.53 -0.20 -0.55 8.37 8.09 2kl3A17 LEU 79 HA -0.09 0.02 0.43 -0.75 4.35 3.95 2kl3A17 LEU 79 HB2 -0.14 0.12 0.12 -0.04 1.64 1.70 2kl3A17 LEU 79 HB3 -0.39 0.03 -0.07 -0.04 1.64 1.16 2kl3A17 LEU 79 HG -0.23 0.03 -0.08 -0.04 1.64 1.32 2kl3A17 LEU 79 HD13 -0.32 -0.01 -0.13 -0.04 0.93 0.43 2kl3A17 LEU 79 HD23 -0.85 -0.01 -0.15 -0.04 0.89 -0.17 2kl3A17 ARG 80 H 0.02 0.54 -0.02 -0.55 8.46 8.46 2kl3A17 ARG 80 HA 0.14 0.22 0.43 -0.75 4.34 4.38 2kl3A17 ARG 80 HB2 0.05 -0.05 0.06 -0.04 1.90 1.91 2kl3A17 ARG 80 HB3 0.05 0.09 0.14 -0.04 1.80 2.05 2kl3A17 ARG 80 HG2 0.02 0.24 0.28 -0.04 1.67 2.16 2kl3A17 ARG 80 HG3 0.02 -0.02 -0.01 -0.04 1.67 1.62 2kl3A17 ARG 80 HD2 0.01 -0.13 -0.02 -0.04 3.22 3.04 2kl3A17 ARG 80 HD3 0.02 -0.04 0.01 -0.04 3.22 3.16 2kl3A17 SER 81 H 0.04 0.51 -0.34 -0.55 8.46 8.13 2kl3A17 SER 81 HA 0.03 0.02 0.55 -0.75 4.49 4.33 2kl3A17 SER 81 HB2 0.02 -0.01 0.08 -0.04 3.95 3.99 2kl3A17 SER 81 HB3 0.03 0.12 0.18 -0.04 3.93 4.22 2kl3A17 ALA 82 H 0.11 0.42 -0.21 -0.55 8.40 8.18 2kl3A17 ALA 82 HA 0.07 0.01 0.53 -0.75 4.34 4.20 2kl3A17 ALA 82 HB3 0.26 -0.01 0.15 -0.04 1.41 1.76 2kl3A17 GLY 83 H 0.11 0.23 -0.83 -0.55 8.43 7.39 2kl3A17 GLY 83 HA2 0.02 0.05 0.19 -0.51 4.01 3.76 2kl3A17 GLY 83 HA3 -0.04 0.10 0.68 -0.51 4.01 4.24 2kl3A17 PHE 84 H 0.33 0.44 -0.13 -0.55 8.34 8.43 2kl3A17 PHE 84 HA -0.00 -0.09 0.50 -0.75 4.62 4.27 2kl3A17 PHE 84 HB2 0.00 -0.12 -0.43 -0.04 3.15 2.56 2kl3A17 PHE 84 HB3 0.01 0.05 -0.21 -0.04 3.06 2.86 2kl3A17 PHE 84 HD2 -0.00 0.15 -0.02 -0.04 7.28 7.37 2kl3A17 PHE 84 HE2 -0.01 0.05 -0.16 -0.04 7.38 7.23 2kl3A17 PHE 84 HZ -0.01 -0.06 -0.81 -0.04 7.32 6.40 2kl3A17 GLU 85 H 0.02 0.22 0.25 -0.55 8.60 8.55 2kl3A17 GLU 85 HA 0.10 0.02 0.38 -0.75 4.29 4.04 2kl3A17 GLU 85 HB2 -0.02 -0.01 0.19 -0.04 2.09 2.20 2kl3A17 GLU 85 HB3 0.22 -0.03 0.02 -0.04 1.99 2.15 2kl3A17 GLU 85 HG2 0.03 -0.01 0.03 -0.04 2.34 2.36 2kl3A17 GLU 85 HG3 -0.02 0.08 0.04 -0.04 2.34 2.40 2kl3A17 HIS 86 H 0.17 0.35 -0.06 -0.55 8.41 8.33 2kl3A17 HIS 86 HA 0.00 0.16 0.61 -0.75 4.63 4.65 2kl3A17 HIS 86 HB2 0.05 0.14 -0.45 -0.04 3.26 2.96 2kl3A17 HIS 86 HB3 0.01 -0.10 -0.07 -0.04 3.20 3.01 2kl3A17 HIS 86 HD2 0.02 -0.11 -0.44 -0.04 6.97 6.39 2kl3A17 HIS 86 HE1 0.03 -0.06 0.00 -0.04 7.75 7.68 2kl3A17 VAL 87 H 0.03 0.37 0.01 -0.55 8.24 8.10 2kl3A17 VAL 87 HA -0.06 0.25 0.93 -0.75 4.13 4.50 2kl3A17 VAL 87 HB 0.00 0.04 0.06 -0.04 2.12 2.19 2kl3A17 VAL 87 HG13 -0.07 -0.05 -0.13 -0.04 0.97 0.68 2kl3A17 VAL 87 HG23 0.04 -0.02 -0.35 -0.04 0.95 0.58 2kl3A17 SER 88 H -0.27 0.75 0.34 -0.55 8.46 8.73 2kl3A17 SER 88 HA -0.12 0.31 0.88 -0.75 4.49 4.81 2kl3A17 SER 88 HB2 -0.40 0.31 -0.11 -0.04 3.95 3.70 2kl3A17 SER 88 HB3 -1.02 -0.10 -0.02 -0.04 3.93 2.74 2kl3A17 GLU 89 H -0.03 0.50 0.28 -0.55 8.60 8.81 2kl3A17 GLU 89 HA 0.03 0.19 0.92 -0.75 4.29 4.67 2kl3A17 GLU 89 HB2 0.03 -0.11 -0.08 -0.04 2.09 1.89 2kl3A17 GLU 89 HB3 0.01 0.06 0.01 -0.04 1.99 2.03 2kl3A17 GLU 89 HG2 -0.00 0.37 0.33 -0.04 2.34 2.99 2kl3A17 GLU 89 HG3 0.02 -0.17 0.18 -0.04 2.34 2.33 2kl3A17 LEU 90 H 0.11 0.67 0.27 -0.55 8.37 8.87 2kl3A17 LEU 90 HA 0.12 0.30 0.57 -0.75 4.35 4.59 2kl3A17 LEU 90 HB2 0.12 0.09 -0.08 -0.04 1.64 1.72 2kl3A17 LEU 90 HB3 0.13 -0.16 0.18 -0.04 1.64 1.75 2kl3A17 LEU 90 HG 0.07 -0.12 -0.26 -0.04 1.64 1.29 2kl3A17 LEU 90 HD13 0.07 0.07 -0.19 -0.04 0.93 0.84 2kl3A17 LEU 90 HD23 -0.20 -0.01 -0.15 -0.04 0.89 0.48 2kl3A17 LYS 91 H 0.05 0.65 0.25 -0.55 8.42 8.81 2kl3A17 LYS 91 HA 0.03 -0.05 0.35 -0.75 4.32 3.90 2kl3A17 LYS 91 HB2 0.01 -0.03 -0.06 -0.04 1.87 1.75 2kl3A17 LYS 91 HB3 0.01 0.00 -0.03 -0.04 1.79 1.73 2kl3A17 LYS 91 HG2 0.03 0.17 -0.03 -0.04 1.46 1.59 2kl3A17 LYS 91 HG3 0.02 0.03 -0.08 -0.04 1.46 1.39 2kl3A17 LYS 91 HD2 0.02 -0.10 -0.05 -0.04 1.69 1.52 2kl3A17 LYS 91 HD3 0.02 0.06 -0.04 -0.04 1.68 1.67 2kl3A17 LYS 91 HE2 0.01 0.06 -0.03 -0.04 2.99 2.98 2kl3A17 LYS 91 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.90 2kl3A17 GLY 92 H 0.03 0.12 0.21 -0.55 8.43 8.24 2kl3A17 GLY 92 HA2 0.02 0.03 0.40 -0.51 4.01 3.94 2kl3A17 GLY 92 HA3 0.01 0.17 0.88 -0.51 4.01 4.56 2kl3A17 GLY 93 H 0.08 0.44 -0.06 -0.55 8.43 8.35 2kl3A17 GLY 93 HA2 0.16 0.11 0.31 -0.51 4.01 4.09 2kl3A17 GLY 93 HA3 0.10 0.11 0.52 -0.51 4.01 4.24 2kl3A17 LEU 94 H 0.20 0.30 0.16 -0.55 8.37 8.48 2kl3A17 LEU 94 HA 0.14 0.10 0.34 -0.75 4.35 4.18 2kl3A17 LEU 94 HB2 0.37 0.03 0.05 -0.04 1.64 2.04 2kl3A17 LEU 94 HB3 0.16 0.00 0.07 -0.04 1.64 1.84 2kl3A17 LEU 94 HG 0.14 0.01 -0.30 -0.04 1.64 1.45 2kl3A17 LEU 94 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 2kl3A17 LEU 94 HD23 0.12 0.02 -0.29 -0.04 0.89 0.70 2kl3A17 ALA 95 H 0.11 0.13 -0.04 -0.55 8.40 8.06 2kl3A17 ALA 95 HA 0.09 0.12 0.40 -0.75 4.34 4.19 2kl3A17 ALA 95 HB3 0.06 0.04 0.08 -0.04 1.41 1.55 2kl3A17 ALA 96 H 0.09 0.21 -0.48 -0.55 8.40 7.67 2kl3A17 ALA 96 HA 0.04 0.10 0.52 -0.75 4.34 4.24 2kl3A17 ALA 96 HB3 0.03 0.05 -0.01 -0.04 1.41 1.43 2kl3A17 TRP 97 H 0.24 0.41 -0.19 -0.55 7.97 7.89 2kl3A17 TRP 97 HA -0.05 -0.03 0.29 -0.75 4.62 4.08 2kl3A17 TRP 97 HB2 -0.10 -0.04 0.03 -0.04 3.23 3.08 2kl3A17 TRP 97 HB3 -0.04 0.16 0.08 -0.04 3.23 3.38 2kl3A17 TRP 97 HD1 -0.04 0.06 -0.47 -0.04 7.22 6.73 2kl3A17 TRP 97 HE1 -0.04 0.44 -0.26 -0.04 10.20 10.30 2kl3A17 TRP 97 HE3 -0.14 -0.12 -0.04 -0.04 7.59 7.26 2kl3A17 TRP 97 HZ2 -0.01 0.11 0.01 -0.04 7.44 7.50 2kl3A17 TRP 97 HZ3 -0.17 -0.06 -0.10 -0.04 7.13 6.76 2kl3A17 TRP 97 HH2 -0.06 0.09 -0.26 -0.04 7.19 6.92 2kl3A17 LYS 98 H 0.19 0.44 -0.41 -0.55 8.42 8.09 2kl3A17 LYS 98 HA 0.06 0.16 0.61 -0.75 4.32 4.39 2kl3A17 LYS 98 HB2 0.08 0.06 0.12 -0.04 1.87 2.09 2kl3A17 LYS 98 HB3 0.06 0.01 0.01 -0.04 1.79 1.82 2kl3A17 LYS 98 HG2 0.18 0.06 -0.11 -0.04 1.46 1.55 2kl3A17 LYS 98 HG3 0.18 0.10 -0.12 -0.04 1.46 1.58 2kl3A17 LYS 98 HD2 0.06 0.05 -0.05 -0.04 1.69 1.71 2kl3A17 LYS 98 HD3 0.08 -0.05 -0.13 -0.04 1.68 1.55 2kl3A17 LYS 98 HE2 0.08 -0.11 -0.16 -0.04 2.99 2.76 2kl3A17 LYS 98 HE3 0.06 0.05 -0.03 -0.04 2.99 3.03 2kl3A17 ALA 99 H 0.04 0.46 -0.04 -0.55 8.40 8.31 2kl3A17 ALA 99 HA 0.01 0.06 0.41 -0.75 4.34 4.06 2kl3A17 ALA 99 HB3 0.02 -0.01 0.14 -0.04 1.41 1.51 2kl3A17 ILE 100 H -0.05 0.51 -0.32 -0.55 8.25 7.85 2kl3A17 ILE 100 HA -0.02 0.09 0.58 -0.75 4.18 4.07 2kl3A17 ILE 100 HB -0.03 -0.03 0.07 -0.04 1.89 1.85 2kl3A17 ILE 100 HG12 -0.22 0.13 -0.04 -0.04 1.49 1.32 2kl3A17 ILE 100 HG13 -0.37 0.08 -0.45 -0.04 1.21 0.43 2kl3A17 ILE 100 HG23 0.02 0.01 -0.04 -0.04 0.93 0.88 2kl3A17 ILE 100 HD13 -0.42 -0.09 -0.25 -0.04 0.88 0.08 2kl3A17 GLY 101 H -0.07 0.31 -0.76 -0.55 8.43 7.37 2kl3A17 GLY 101 HA2 -0.06 0.08 0.29 -0.51 4.01 3.81 2kl3A17 GLY 101 HA3 -0.07 0.02 0.43 -0.51 4.01 3.88 2kl3A17 GLY 102 H -0.28 0.34 0.12 -0.55 8.43 8.06 2kl3A17 GLY 102 HA2 -0.41 0.14 0.67 -0.51 4.01 3.89 2kl3A17 GLY 102 HA3 -1.21 -0.03 0.24 -0.51 4.01 2.51 2kl3A17 PRO 103 HA 0.09 0.08 0.49 -0.51 4.44 4.60 2kl3A17 PRO 103 HB2 0.13 -0.01 0.01 -0.04 2.28 2.37 2kl3A17 PRO 103 HB3 0.07 0.07 0.09 -0.04 2.02 2.21 2kl3A17 PRO 103 HG2 0.36 -0.04 0.15 -0.04 2.03 2.46 2kl3A17 PRO 103 HG3 0.12 0.09 0.08 -0.04 2.03 2.28 2kl3A17 PRO 103 HD2 -0.06 0.02 0.21 -0.04 3.68 3.81 2kl3A17 PRO 103 HD3 -0.05 0.22 0.20 -0.04 3.65 3.98 2kl3A17 THR 104 H 0.09 0.24 0.22 -0.55 8.28 8.28 2kl3A17 THR 104 HA 0.03 0.01 0.99 -0.75 4.39 4.66 2kl3A17 THR 104 HB -0.02 0.05 -0.05 -0.04 4.32 4.26 2kl3A17 THR 104 HG23 0.27 0.01 -0.36 -0.04 1.22 1.09 2kl3A17 GLU 105 H -0.33 0.58 0.15 -0.55 8.60 8.45 2kl3A17 GLU 105 HA -0.16 0.19 0.88 -0.75 4.29 4.45 2kl3A17 GLU 105 HB2 -0.53 -0.01 -0.01 -0.04 2.09 1.49 2kl3A17 GLU 105 HB3 -0.23 0.02 -0.03 -0.04 1.99 1.70 2kl3A17 GLU 105 HG2 -0.05 0.06 0.02 -0.04 2.34 2.33 2kl3A17 GLU 105 HG3 -0.06 -0.03 -0.21 -0.04 2.34 1.99 2kl3A17 GLY 106 H -0.12 0.24 0.12 -0.55 8.43 8.13 2kl3A17 GLY 106 HA2 -0.04 0.23 0.27 -0.51 4.01 3.97 2kl3A17 GLY 106 HA3 -0.09 0.04 0.33 -0.51 4.01 3.78 2kl3A17 ILE 107 H 0.00 0.62 0.40 -0.55 8.25 8.73 2kl3A17 ILE 107 HA 0.00 0.13 0.57 -0.75 4.18 4.13 2kl3A17 ILE 107 HB 0.01 -0.12 0.07 -0.04 1.89 1.81 2kl3A17 ILE 107 HG12 0.02 0.01 -0.03 -0.04 1.49 1.45 2kl3A17 ILE 107 HG13 0.02 0.32 -0.05 -0.04 1.21 1.46 2kl3A17 ILE 107 HG23 0.01 0.01 -0.08 -0.04 0.93 0.83 2kl3A17 ILE 107 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 2kl3A17 ILE 108 H 0.01 0.19 0.30 -0.55 8.25 8.19 2kl3A17 ILE 108 HA 0.01 0.14 0.50 -0.75 4.18 4.08 2kl3A17 ILE 108 HB 0.01 0.05 0.08 -0.04 1.89 1.99 2kl3A17 ILE 108 HG12 0.01 -0.04 0.01 -0.04 1.49 1.44 2kl3A17 ILE 108 HG13 0.01 0.08 0.02 -0.04 1.21 1.28 2kl3A17 ILE 108 HG23 0.01 0.00 -0.18 -0.04 0.93 0.73 2kl3A17 ILE 108 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 2kl3A17 GLU 109 H -0.01 0.39 -0.25 -0.55 8.60 8.18 2kl3A17 GLU 109 HA 0.00 0.01 0.35 -0.75 4.29 3.90 2kl3A17 GLU 109 HB2 -0.04 0.06 -0.19 -0.04 2.09 1.87 2kl3A17 GLU 109 HB3 -0.02 0.06 -0.08 -0.04 1.99 1.91 2kl3A17 GLU 109 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 2kl3A17 GLU 109 HG3 -0.05 0.01 -0.24 -0.04 2.34 2.01 2kl3A17 SER 110 H -0.01 0.16 -0.91 -0.55 8.46 7.16 2kl3A17 SER 110 HA -0.00 0.06 0.58 -0.75 4.49 4.37 2kl3A17 SER 110 HB2 0.00 0.26 0.15 -0.04 3.95 4.32 2kl3A17 SER 110 HB3 0.00 -0.08 0.10 -0.04 3.93 3.91 2kl3A17 ARG 111 H 0.00 0.33 -0.39 -0.55 8.46 7.85 2kl3A17 ARG 111 HA 0.00 0.10 0.50 -0.75 4.34 4.20 2kl3A17 ARG 111 HB2 0.00 -0.01 0.12 -0.04 1.90 1.97 2kl3A17 ARG 111 HB3 0.00 0.08 -0.16 -0.04 1.80 1.68 2kl3A17 ARG 111 HG2 0.01 -0.03 0.09 -0.04 1.67 1.70 2kl3A17 ARG 111 HG3 0.01 -0.05 -0.00 -0.04 1.67 1.58 2kl3A17 ARG 111 HD2 0.00 0.07 0.02 -0.04 3.22 3.28 2kl3A17 ARG 111 HD3 0.01 -0.11 -0.06 -0.04 3.22 3.02 2kl3A17 THR 112 H 0.01 0.11 -0.03 -0.55 8.28 7.82 2kl3A17 THR 112 HA 0.01 0.02 0.35 -0.75 4.39 4.02 2kl3A17 THR 112 HB 0.01 -0.15 0.06 -0.04 4.32 4.20 2kl3A17 THR 112 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.16 2kl3A17 PRO 113 HA 0.01 0.15 0.42 -0.51 4.44 4.51 2kl3A17 PRO 113 HB2 0.01 -0.04 -0.02 -0.04 2.28 2.19 2kl3A17 PRO 113 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2kl3A17 PRO 113 HG2 0.01 -0.05 0.08 -0.04 2.03 2.03 2kl3A17 PRO 113 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2kl3A17 PRO 113 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 2kl3A17 PRO 113 HD3 0.01 0.16 0.18 -0.04 3.65 3.97 2kl3A17 ALA 114 H 0.01 0.02 -0.32 -0.55 8.40 7.56 2kl3A17 ALA 114 HA 0.01 -0.00 0.23 -0.75 4.34 3.83 2kl3A17 ALA 114 HB3 0.01 0.05 -0.07 -0.04 1.41 1.36 2kl3A17 GLY 115 H 0.01 -0.09 -0.29 -0.55 8.43 7.52 2kl3A17 GLY 115 HA2 0.01 0.23 0.62 -0.51 4.01 4.36 2kl3A17 GLY 115 HA3 0.01 -0.05 0.22 -0.51 4.01 3.68 2kl3A17 ALA 116 H 0.01 0.17 0.06 -0.55 8.40 8.09 2kl3A17 ALA 116 HA 0.02 -0.00 0.52 -0.75 4.34 4.12 2kl3A17 ALA 116 HB3 0.02 0.07 -0.09 -0.04 1.41 1.37 2kl3A17 ASP 117 H 0.03 0.14 0.14 -0.55 8.40 8.16 2kl3A17 ASP 117 HA 0.02 0.17 0.93 -0.75 4.63 5.00 2kl3A17 ASP 117 HB2 0.02 0.11 0.10 -0.04 2.71 2.90 2kl3A17 ASP 117 HB3 0.02 -0.02 0.03 -0.04 2.70 2.68 2kl3A17 ASP 118 H 0.03 0.11 0.15 -0.55 8.40 8.13 2kl3A17 ASP 118 HA 0.06 0.17 0.72 -0.75 4.63 4.83 2kl3A17 ASP 118 HB2 0.03 0.04 0.02 -0.04 2.71 2.75 2kl3A17 ASP 118 HB3 0.05 -0.11 0.09 -0.04 2.70 2.68 2kl3A17 TYR 119 H 0.14 0.08 0.10 -0.55 8.29 8.06 2kl3A17 TYR 119 HA 0.01 0.25 0.87 -0.75 4.56 4.93 2kl3A17 TYR 119 HB2 0.01 0.06 0.04 -0.04 3.06 3.13 2kl3A17 TYR 119 HB3 0.00 -0.15 0.24 -0.04 2.98 3.03 2kl3A17 TYR 119 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.10 2kl3A17 TYR 119 HE2 0.01 0.11 -0.01 -0.04 6.85 6.92 2kl3A17 ASN 120 H 0.27 0.13 0.13 -0.55 8.53 8.52 2kl3A17 ASN 120 HA 0.08 0.03 0.32 -0.75 4.76 4.43 2kl3A17 ASN 120 HB2 -0.03 0.25 -0.13 -0.04 2.88 2.92 2kl3A17 ASN 120 HB3 -0.00 0.00 0.09 -0.04 2.79 2.84 2kl3A17 ASN 120 HD21 0.03 0.03 0.03 -0.04 7.03 7.07 2kl3A17 ASN 120 HD22 0.03 0.01 -0.01 -0.04 7.74 7.72 2kl3A17 VAL 121 H -0.51 -0.01 -0.90 -0.55 8.24 6.27 2kl3A17 VAL 121 HA -0.14 0.05 0.43 -0.75 4.13 3.72 2kl3A17 VAL 121 HB -0.80 -0.06 0.00 -0.04 2.12 1.23 2kl3A17 VAL 121 HG13 -0.14 0.03 -0.05 -0.04 0.97 0.77 2kl3A17 VAL 121 HG23 -0.42 0.04 0.01 -0.04 0.95 0.54 2kl3A17 VAL 122 H -0.04 0.10 0.20 -0.55 8.24 7.96 2kl3A17 VAL 122 HA 0.05 0.11 0.59 -0.75 4.13 4.13 2kl3A17 VAL 122 HB 0.02 -0.00 0.03 -0.04 2.12 2.13 2kl3A17 VAL 122 HG13 0.01 0.02 0.03 -0.04 0.97 0.99 2kl3A17 VAL 122 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.93 2kl3A17 SER 123 H 0.05 0.24 0.17 -0.55 8.46 8.37 2kl3A17 SER 123 HA 0.03 0.08 0.56 -0.75 4.49 4.41 2kl3A17 SER 123 HB2 0.08 -0.01 -0.02 -0.04 3.95 3.96 2kl3A17 SER 123 HB3 0.05 -0.03 -0.02 -0.04 3.93 3.90 2kl3A17 ARG 124 H 0.03 0.23 0.08 -0.55 8.46 8.24 2kl3A17 ARG 124 HA 0.03 0.06 0.45 -0.75 4.34 4.12 2kl3A17 ARG 124 HB2 0.02 0.15 -0.08 -0.04 1.90 1.95 2kl3A17 ARG 124 HB3 0.02 -0.02 -0.02 -0.04 1.80 1.74 2kl3A17 ARG 124 HG2 0.02 -0.01 -0.19 -0.04 1.67 1.45 2kl3A17 ARG 124 HG3 0.02 0.01 0.07 -0.04 1.67 1.73 2kl3A17 ARG 124 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 2kl3A17 ARG 124 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 2kl3A17 LEU 125 H 0.03 0.26 0.13 -0.55 8.37 8.24 2kl3A17 LEU 125 HA 0.05 0.12 0.73 -0.75 4.35 4.50 2kl3A17 LEU 125 HB2 0.04 0.03 -0.35 -0.04 1.64 1.32 2kl3A17 LEU 125 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.59 2kl3A17 LEU 125 HG 0.07 0.00 -0.04 -0.04 1.64 1.63 2kl3A17 LEU 125 HD13 0.06 0.00 -0.19 -0.04 0.93 0.77 2kl3A17 LEU 125 HD23 0.10 -0.01 0.07 -0.04 0.89 1.02 2kl3A17 GLU 126 H 0.09 0.23 0.09 -0.55 8.60 8.46 2kl3A17 GLU 126 HA -0.00 0.05 0.50 -0.75 4.29 4.08 2kl3A17 GLU 126 HB2 0.03 0.14 -0.05 -0.04 2.09 2.16 2kl3A17 GLU 126 HB3 0.03 -0.02 -0.00 -0.04 1.99 1.96 2kl3A17 GLU 126 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 2kl3A17 GLU 126 HG3 0.03 -0.02 -0.27 -0.04 2.34 2.04 2kl3A17 HIS 127 H -0.23 0.19 0.02 -0.55 8.41 7.84 2kl3A17 HIS 127 HA -0.09 0.05 0.40 -0.75 4.63 4.24 2kl3A17 HIS 127 HB2 -0.09 0.01 0.05 -0.04 3.26 3.19 2kl3A17 HIS 127 HB3 -0.06 0.19 0.13 -0.04 3.20 3.41 2kl3A17 HIS 127 HD2 -0.06 -0.08 -0.21 -0.04 6.97 6.58 2kl3A17 HIS 127 HE1 -0.11 0.01 0.00 -0.04 7.75 7.62 2kl3A17 HIS 128 H -0.13 0.25 0.14 -0.55 8.41 8.12 2kl3A17 HIS 128 HA -0.13 0.15 0.76 -0.75 4.63 4.66 2kl3A17 HIS 128 HB2 -0.16 -0.02 -0.02 -0.04 3.26 3.02 2kl3A17 HIS 128 HB3 -0.22 -0.00 -0.04 -0.04 3.20 2.89 2kl3A17 HIS 128 HD2 -0.16 -0.02 0.04 -0.04 6.97 6.78 2kl3A17 HIS 128 HE1 -0.14 -0.01 -0.03 -0.04 7.75 7.53 2kl3A17 HIS 129 H -0.01 0.26 0.09 -0.55 8.41 8.20 2kl3A17 HIS 129 HA -0.01 0.05 0.50 -0.75 4.63 4.42 2kl3A17 HIS 129 HB2 0.03 0.01 -0.02 -0.04 3.26 3.24 2kl3A17 HIS 129 HB3 0.03 -0.05 0.01 -0.04 3.20 3.15 2kl3A17 HIS 129 HD2 0.00 -0.07 0.13 -0.04 6.97 6.99 2kl3A17 HIS 129 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71 2kl3A17 HIS 130 H 0.15 0.19 0.11 -0.55 8.41 8.32 2kl3A17 HIS 130 HA 0.16 0.17 0.58 -0.75 4.63 4.78 2kl3A17 HIS 130 HB2 0.17 0.03 0.06 -0.04 3.26 3.48 2kl3A17 HIS 130 HB3 0.31 0.02 0.13 -0.04 3.20 3.62 2kl3A17 HIS 130 HD2 0.09 0.02 0.00 -0.04 6.97 7.04 2kl3A17 HIS 130 HE1 0.03 0.02 -0.01 -0.04 7.75 7.74 2kl3A17 HIS 131 H 0.13 0.01 -0.22 -0.55 8.41 7.78 2kl3A17 HIS 131 HA -0.03 0.02 0.27 -0.75 4.63 4.14 2kl3A17 HIS 131 HB2 0.05 0.02 -0.30 -0.04 3.26 2.98 2kl3A17 HIS 131 HB3 0.07 0.20 -0.05 -0.04 3.20 3.37 2kl3A17 HIS 131 HD2 0.03 -0.02 -0.20 -0.04 6.97 6.75 2kl3A17 HIS 131 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.69 2kl3A17 HIS 132 H 0.24 0.37 -0.62 -0.55 8.41 7.85 2kl3A17 HIS 132 HA 0.11 0.09 0.13 -0.75 4.63 4.21 2kl3A17 HIS 132 HB2 0.05 0.02 0.05 -0.04 3.26 3.34 2kl3A17 HIS 132 HB3 0.08 0.07 0.06 -0.04 3.20 3.38 2kl3A17 HIS 132 HD2 0.11 0.02 -0.05 -0.04 6.97 6.99 2kl3A17 HIS 132 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70