============================================================================= 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 3.141 -14.582 7.935 -99.200 -91.000 TRP 16 1.040 -4.960 -17.163 6.346 -99.200 -91.000 TRP6 16 1.020 -5.259 -19.488 6.575 -99.200 -91.000 PHE 21 1.000 -6.282 -5.335 5.514 -99.200 -91.000 TYR 32 0.840 -3.121 -0.861 -9.714 -99.200 -91.000 HIS 36 0.900 -2.905 -4.865 -9.653 -99.200 -91.000 TYR 63 0.840 -2.423 -2.094 7.370 -99.200 -91.000 TYR 65 0.840 1.441 -2.557 -2.903 -99.200 -91.000 PHE 84 1.000 -5.477 10.255 3.966 -99.200 -91.000 HIS 86 0.900 -7.021 4.905 12.420 -99.200 -91.000 TRP 97 1.040 0.525 -9.615 -1.255 -99.200 -91.000 TRP6 97 1.020 -0.678 -9.082 0.696 -99.200 -91.000 TYR 119 0.840 23.027 -30.398 -31.481 -99.200 -91.000 HIS 127 0.900 36.356 -47.932 -37.249 -99.200 -91.000 HIS 128 0.900 37.067 -43.534 -42.738 -99.200 -91.000 HIS 129 0.900 44.710 -48.923 -38.551 -99.200 -91.000 HIS 130 0.900 42.683 -49.255 -45.831 -99.200 -91.000 HIS 131 0.900 45.819 -54.585 -41.929 -99.200 -91.000 HIS 132 0.900 53.315 -48.038 -40.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl3A18 MET 1 HA 0.10 -0.06 0.07 -0.75 4.52 3.88 2kl3A18 MET 1 HB2 0.05 -0.04 0.02 -0.04 2.15 2.14 2kl3A18 MET 1 HB3 0.08 -0.02 -0.01 -0.04 2.03 2.04 2kl3A18 MET 1 HG2 -0.05 0.00 -0.13 -0.04 2.63 2.41 2kl3A18 MET 1 HG3 -0.08 0.13 -0.30 -0.04 2.56 2.28 2kl3A18 MET 1 HE3 -0.65 -0.03 -0.28 -0.04 2.10 1.11 2kl3A18 GLU 2 H 0.03 0.17 0.01 -0.55 8.60 8.27 2kl3A18 GLU 2 HA 0.03 -0.00 0.36 -0.75 4.29 3.93 2kl3A18 GLU 2 HB2 0.11 0.26 0.00 -0.04 2.09 2.42 2kl3A18 GLU 2 HB3 0.06 -0.11 -0.06 -0.04 1.99 1.84 2kl3A18 GLU 2 HG2 0.06 0.00 -0.17 -0.04 2.34 2.19 2kl3A18 GLU 2 HG3 0.06 -0.04 -0.07 -0.04 2.34 2.24 2kl3A18 PRO 3 HA 0.01 0.21 0.60 -0.51 4.44 4.75 2kl3A18 PRO 3 HB2 0.02 -0.02 0.02 -0.04 2.28 2.26 2kl3A18 PRO 3 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 2kl3A18 PRO 3 HG2 0.02 -0.02 0.14 -0.04 2.03 2.14 2kl3A18 PRO 3 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 2kl3A18 PRO 3 HD2 0.03 0.09 0.24 -0.04 3.68 4.00 2kl3A18 PRO 3 HD3 0.02 0.15 0.16 -0.04 3.65 3.94 2kl3A18 GLN 4 H 0.04 0.16 -0.07 -0.55 8.47 8.06 2kl3A18 GLN 4 HA 0.06 0.23 1.02 -0.75 4.36 4.92 2kl3A18 GLN 4 HB2 0.04 -0.02 0.13 -0.04 2.15 2.26 2kl3A18 GLN 4 HB3 0.04 -0.04 0.01 -0.04 2.02 1.99 2kl3A18 GLN 4 HG2 0.03 0.08 -0.18 -0.04 2.40 2.28 2kl3A18 GLN 4 HG3 0.03 -0.04 -0.21 -0.04 2.39 2.12 2kl3A18 GLN 4 HE21 0.03 -0.01 -0.05 -0.04 6.97 6.90 2kl3A18 GLN 4 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.61 2kl3A18 SER 5 H 0.11 0.52 0.14 -0.55 8.46 8.68 2kl3A18 SER 5 HA 0.07 0.11 0.67 -0.75 4.49 4.58 2kl3A18 SER 5 HB2 0.28 0.19 -0.05 -0.04 3.95 4.33 2kl3A18 SER 5 HB3 0.12 -0.05 -0.11 -0.04 3.93 3.85 2kl3A18 ASP 6 H 0.03 0.19 0.17 -0.55 8.40 8.24 2kl3A18 ASP 6 HA 0.05 0.13 0.73 -0.75 4.63 4.78 2kl3A18 ASP 6 HB2 0.04 -0.04 0.16 -0.04 2.71 2.83 2kl3A18 ASP 6 HB3 0.07 -0.05 0.08 -0.04 2.70 2.76 2kl3A18 ALA 7 H 0.08 0.32 0.17 -0.55 8.40 8.42 2kl3A18 ALA 7 HA 0.24 0.09 0.31 -0.75 4.34 4.24 2kl3A18 ALA 7 HB3 0.19 0.06 -0.06 -0.04 1.41 1.56 2kl3A18 HIS 8 H 0.11 0.06 -0.21 -0.55 8.41 7.83 2kl3A18 HIS 8 HA -0.17 0.18 0.38 -0.75 4.63 4.27 2kl3A18 HIS 8 HB2 -0.09 0.08 0.04 -0.04 3.26 3.26 2kl3A18 HIS 8 HB3 -0.06 -0.08 0.05 -0.04 3.20 3.07 2kl3A18 HIS 8 HD2 -0.06 -0.04 -0.13 -0.04 6.97 6.69 2kl3A18 HIS 8 HE1 -0.18 0.05 -0.02 -0.04 7.75 7.56 2kl3A18 VAL 9 H -0.01 0.02 -0.34 -0.55 8.24 7.36 2kl3A18 VAL 9 HA -0.24 0.13 0.51 -0.75 4.13 3.78 2kl3A18 VAL 9 HB -0.03 0.00 0.11 -0.04 2.12 2.16 2kl3A18 VAL 9 HG13 -0.03 0.03 -0.07 -0.04 0.97 0.86 2kl3A18 VAL 9 HG23 0.03 -0.01 0.01 -0.04 0.95 0.94 2kl3A18 LEU 10 H -0.05 0.55 -0.11 -0.55 8.37 8.22 2kl3A18 LEU 10 HA -0.24 0.10 0.45 -0.75 4.35 3.91 2kl3A18 LEU 10 HB2 -0.27 -0.01 -0.04 -0.04 1.64 1.28 2kl3A18 LEU 10 HB3 0.24 0.04 0.04 -0.04 1.64 1.92 2kl3A18 LEU 10 HG -0.09 0.02 -0.22 -0.04 1.64 1.31 2kl3A18 LEU 10 HD13 -1.54 0.01 -0.07 -0.04 0.93 -0.72 2kl3A18 LEU 10 HD23 -0.35 -0.01 -0.15 -0.04 0.89 0.33 2kl3A18 LYS 11 H -0.07 0.51 -0.19 -0.55 8.42 8.11 2kl3A18 LYS 11 HA -0.10 0.05 0.44 -0.75 4.32 3.96 2kl3A18 LYS 11 HB2 -1.27 0.02 0.10 -0.04 1.87 0.68 2kl3A18 LYS 11 HB3 -0.39 0.06 0.12 -0.04 1.79 1.54 2kl3A18 LYS 11 HG2 -0.14 -0.04 -0.18 -0.04 1.46 1.05 2kl3A18 LYS 11 HG3 -0.67 -0.03 0.06 -0.04 1.46 0.78 2kl3A18 LYS 11 HD2 -0.59 -0.03 -0.17 -0.04 1.69 0.86 2kl3A18 LYS 11 HD3 -0.23 -0.02 -0.08 -0.04 1.68 1.30 2kl3A18 LYS 11 HE2 0.03 -0.10 -0.07 -0.04 2.99 2.82 2kl3A18 LYS 11 HE3 -0.19 -0.00 -0.05 -0.04 2.99 2.71 2kl3A18 SER 12 H -0.17 0.37 -0.29 -0.55 8.46 7.83 2kl3A18 SER 12 HA 0.21 0.04 0.38 -0.75 4.49 4.36 2kl3A18 SER 12 HB2 -0.21 -0.03 0.04 -0.04 3.95 3.72 2kl3A18 SER 12 HB3 -0.43 0.09 0.15 -0.04 3.93 3.70 2kl3A18 ARG 13 H 0.07 0.45 -0.29 -0.55 8.46 8.14 2kl3A18 ARG 13 HA 0.15 -0.06 0.47 -0.75 4.34 4.15 2kl3A18 ARG 13 HB2 0.33 0.12 0.09 -0.04 1.90 2.40 2kl3A18 ARG 13 HB3 0.39 0.04 -0.08 -0.04 1.80 2.10 2kl3A18 ARG 13 HG2 0.13 -0.06 0.02 -0.04 1.67 1.72 2kl3A18 ARG 13 HG3 0.06 0.13 0.08 -0.04 1.67 1.90 2kl3A18 ARG 13 HD2 -0.00 -0.04 -0.08 -0.04 3.22 3.05 2kl3A18 ARG 13 HD3 0.26 0.06 -0.03 -0.04 3.22 3.47 2kl3A18 LEU 14 H 0.32 0.42 -0.28 -0.55 8.37 8.29 2kl3A18 LEU 14 HA 0.20 -0.03 0.33 -0.75 4.35 4.10 2kl3A18 LEU 14 HB2 0.52 0.11 0.14 -0.04 1.64 2.37 2kl3A18 LEU 14 HB3 0.28 0.03 0.14 -0.04 1.64 2.05 2kl3A18 LEU 14 HG 0.38 -0.05 0.03 -0.04 1.64 1.96 2kl3A18 LEU 14 HD13 0.45 -0.00 -0.02 -0.04 0.93 1.32 2kl3A18 LEU 14 HD23 0.13 0.00 -0.09 -0.04 0.89 0.89 2kl3A18 GLU 15 H 0.16 0.47 -0.05 -0.55 8.60 8.63 2kl3A18 GLU 15 HA -0.10 0.10 0.57 -0.75 4.29 4.10 2kl3A18 GLU 15 HB2 -0.20 -0.01 0.10 -0.04 2.09 1.94 2kl3A18 GLU 15 HB3 -0.44 -0.03 0.04 -0.04 1.99 1.51 2kl3A18 GLU 15 HG2 -0.03 -0.02 -0.02 -0.04 2.34 2.24 2kl3A18 GLU 15 HG3 0.05 0.05 0.09 -0.04 2.34 2.49 2kl3A18 TRP 16 H 0.32 0.29 0.04 -0.55 7.97 8.08 2kl3A18 TRP 16 HA -0.01 0.07 0.56 -0.75 4.62 4.48 2kl3A18 TRP 16 HB2 -0.03 0.11 0.14 -0.04 3.23 3.41 2kl3A18 TRP 16 HB3 -0.02 -0.08 0.05 -0.04 3.23 3.14 2kl3A18 TRP 16 HD1 -0.07 0.05 0.15 -0.04 7.22 7.31 2kl3A18 TRP 16 HE1 -0.07 0.02 -0.03 -0.04 10.20 10.07 2kl3A18 TRP 16 HE3 -0.02 0.02 0.01 -0.04 7.59 7.56 2kl3A18 TRP 16 HZ2 -0.03 0.01 -0.01 -0.04 7.44 7.36 2kl3A18 TRP 16 HZ3 -0.01 -0.03 -0.00 -0.04 7.13 7.05 2kl3A18 TRP 16 HH2 -0.02 -0.03 -0.01 -0.04 7.19 7.10 2kl3A18 GLY 17 H 0.21 0.31 0.16 -0.55 8.43 8.56 2kl3A18 GLY 17 HA2 0.10 0.02 0.47 -0.51 4.01 4.09 2kl3A18 GLY 17 HA3 0.11 -0.19 0.43 -0.51 4.01 3.85 2kl3A18 GLU 18 H 0.05 0.04 0.08 -0.55 8.60 8.22 2kl3A18 GLU 18 HA -0.05 0.21 0.50 -0.75 4.29 4.20 2kl3A18 GLU 18 HB2 -0.00 0.05 -0.08 -0.04 2.09 2.02 2kl3A18 GLU 18 HB3 -0.00 -0.06 0.08 -0.04 1.99 1.96 2kl3A18 GLU 18 HG2 -0.02 -0.06 -0.05 -0.04 2.34 2.17 2kl3A18 GLU 18 HG3 -0.07 -0.04 -0.27 -0.04 2.34 1.93 2kl3A18 PRO 19 HA -1.54 0.03 0.17 -0.51 4.44 2.59 2kl3A18 PRO 19 HB2 -0.32 -0.27 0.26 -0.04 2.28 1.91 2kl3A18 PRO 19 HB3 -0.54 0.03 0.12 -0.04 2.02 1.59 2kl3A18 PRO 19 HG2 -0.11 0.00 0.13 -0.04 2.03 2.01 2kl3A18 PRO 19 HG3 -0.11 0.19 0.20 -0.04 2.03 2.27 2kl3A18 PRO 19 HD2 -0.13 0.01 0.12 -0.04 3.68 3.65 2kl3A18 PRO 19 HD3 -0.08 0.35 0.04 -0.04 3.65 3.92 2kl3A18 ALA 20 H -0.27 0.14 0.08 -0.55 8.40 7.81 2kl3A18 ALA 20 HA -0.09 -0.01 0.30 -0.75 4.34 3.78 2kl3A18 ALA 20 HB3 -0.06 0.04 0.00 -0.04 1.41 1.35 2kl3A18 PHE 21 H -0.56 -0.06 -0.78 -0.55 8.34 6.39 2kl3A18 PHE 21 HA 0.09 0.28 0.98 -0.75 4.62 5.22 2kl3A18 PHE 21 HB2 0.43 -0.05 -0.09 -0.04 3.15 3.40 2kl3A18 PHE 21 HB3 0.29 0.06 -0.05 -0.04 3.06 3.32 2kl3A18 PHE 21 HD2 0.16 0.00 -0.11 -0.04 7.28 7.29 2kl3A18 PHE 21 HE2 0.04 -0.03 -0.09 -0.04 7.38 7.26 2kl3A18 PHE 21 HZ 0.07 0.02 -0.11 -0.04 7.32 7.26 2kl3A18 THR 22 H 0.23 0.75 0.29 -0.55 8.28 9.00 2kl3A18 THR 22 HA 0.16 0.13 0.74 -0.75 4.39 4.67 2kl3A18 THR 22 HB 0.07 -0.01 0.05 -0.04 4.32 4.39 2kl3A18 THR 22 HG23 0.04 -0.01 -0.20 -0.04 1.22 1.01 2kl3A18 ILE 23 H 0.13 0.25 0.16 -0.55 8.25 8.24 2kl3A18 ILE 23 HA 0.07 0.43 0.90 -0.75 4.18 4.82 2kl3A18 ILE 23 HB 0.01 -0.02 0.11 -0.04 1.89 1.95 2kl3A18 ILE 23 HG12 -0.27 -0.02 -0.09 -0.04 1.49 1.07 2kl3A18 ILE 23 HG13 -0.13 0.01 -0.13 -0.04 1.21 0.93 2kl3A18 ILE 23 HG23 -0.15 -0.03 -0.16 -0.04 0.93 0.55 2kl3A18 ILE 23 HD13 0.26 0.01 -0.10 -0.04 0.88 1.01 2kl3A18 LEU 24 H 0.10 0.60 0.34 -0.55 8.37 8.86 2kl3A18 LEU 24 HA 0.03 0.13 0.96 -0.75 4.35 4.71 2kl3A18 LEU 24 HB2 -0.03 -0.08 0.05 -0.04 1.64 1.55 2kl3A18 LEU 24 HB3 -0.06 0.05 -0.08 -0.04 1.64 1.50 2kl3A18 LEU 24 HG -0.03 0.10 -0.27 -0.04 1.64 1.39 2kl3A18 LEU 24 HD13 -0.16 0.01 -0.14 -0.04 0.93 0.59 2kl3A18 LEU 24 HD23 -0.03 0.03 -0.24 -0.04 0.89 0.61 2kl3A18 ASP 25 H -0.01 0.46 0.21 -0.55 8.40 8.52 2kl3A18 ASP 25 HA -0.62 0.14 0.83 -0.75 4.63 4.23 2kl3A18 ASP 25 HB2 0.22 0.08 0.08 -0.04 2.71 3.05 2kl3A18 ASP 25 HB3 0.01 -0.02 0.23 -0.04 2.70 2.88 2kl3A18 VAL 26 H -0.30 0.53 0.24 -0.55 8.24 8.16 2kl3A18 VAL 26 HA -0.11 0.20 0.63 -0.75 4.13 4.09 2kl3A18 VAL 26 HB -0.08 -0.07 0.17 -0.04 2.12 2.10 2kl3A18 VAL 26 HG13 -0.09 0.07 -0.16 -0.04 0.97 0.75 2kl3A18 VAL 26 HG23 -0.10 0.03 -0.23 -0.04 0.95 0.61 2kl3A18 ARG 27 H -0.20 0.17 -0.26 -0.55 8.46 7.62 2kl3A18 ARG 27 HA -0.07 -0.01 0.53 -0.75 4.34 4.03 2kl3A18 ARG 27 HB2 -0.08 0.01 0.07 -0.04 1.90 1.86 2kl3A18 ARG 27 HB3 -0.05 0.04 0.00 -0.04 1.80 1.75 2kl3A18 ARG 27 HG2 -0.09 -0.21 -0.10 -0.04 1.67 1.23 2kl3A18 ARG 27 HG3 -0.27 0.09 0.04 -0.04 1.67 1.48 2kl3A18 ARG 27 HD2 -0.03 0.03 -0.07 -0.04 3.22 3.11 2kl3A18 ARG 27 HD3 -0.07 0.01 -0.18 -0.04 3.22 2.94 2kl3A18 ASP 28 H -0.04 0.27 -0.03 -0.55 8.40 8.06 2kl3A18 ASP 28 HA -0.03 0.10 0.44 -0.75 4.63 4.39 2kl3A18 ASP 28 HB2 -0.01 0.34 -0.01 -0.04 2.71 2.99 2kl3A18 ASP 28 HB3 0.00 -0.12 -0.11 -0.04 2.70 2.43 2kl3A18 ARG 29 H -0.02 0.21 0.15 -0.55 8.46 8.25 2kl3A18 ARG 29 HA -0.03 0.17 0.47 -0.75 4.34 4.20 2kl3A18 ARG 29 HB2 -0.05 0.06 0.13 -0.04 1.90 2.00 2kl3A18 ARG 29 HB3 -0.01 -0.04 0.16 -0.04 1.80 1.87 2kl3A18 ARG 29 HG2 -0.03 0.06 0.01 -0.04 1.67 1.67 2kl3A18 ARG 29 HG3 0.01 0.00 -0.19 -0.04 1.67 1.45 2kl3A18 ARG 29 HD2 -0.11 -0.07 0.12 -0.04 3.22 3.12 2kl3A18 ARG 29 HD3 -0.12 0.09 0.05 -0.04 3.22 3.20 2kl3A18 SER 30 H 0.02 0.07 -0.02 -0.55 8.46 7.98 2kl3A18 SER 30 HA 0.05 0.20 0.53 -0.75 4.49 4.52 2kl3A18 SER 30 HB2 0.02 -0.04 0.07 -0.04 3.95 3.95 2kl3A18 SER 30 HB3 0.03 0.09 0.01 -0.04 3.93 4.01 2kl3A18 THR 31 H 0.03 -0.01 -0.23 -0.55 8.28 7.52 2kl3A18 THR 31 HA 0.03 0.11 0.47 -0.75 4.39 4.25 2kl3A18 THR 31 HB 0.01 -0.07 -0.06 -0.04 4.32 4.16 2kl3A18 THR 31 HG23 0.01 0.03 -0.04 -0.04 1.22 1.18 2kl3A18 TYR 32 H 0.13 0.38 -0.42 -0.55 8.29 7.83 2kl3A18 TYR 32 HA 0.03 0.03 0.38 -0.75 4.56 4.25 2kl3A18 TYR 32 HB2 -0.07 -0.03 0.11 -0.04 3.06 3.02 2kl3A18 TYR 32 HB3 -0.05 0.28 0.17 -0.04 2.98 3.33 2kl3A18 TYR 32 HD2 -0.09 -0.02 -0.12 -0.04 7.15 6.88 2kl3A18 TYR 32 HE2 -0.20 0.01 -0.28 -0.04 6.85 6.34 2kl3A18 ASN 33 H 0.16 0.27 -0.27 -0.55 8.53 8.14 2kl3A18 ASN 33 HA 0.02 0.06 0.41 -0.75 4.76 4.50 2kl3A18 ASN 33 HB2 0.06 0.13 0.19 -0.04 2.88 3.22 2kl3A18 ASN 33 HB3 0.06 -0.03 0.03 -0.04 2.79 2.81 2kl3A18 ASN 33 HD21 0.06 -0.07 0.05 -0.04 7.03 7.03 2kl3A18 ASN 33 HD22 0.07 -0.02 -0.03 -0.04 7.74 7.73 2kl3A18 ASP 34 H 0.04 0.49 -0.14 -0.55 8.40 8.25 2kl3A18 ASP 34 HA 0.02 -0.08 0.43 -0.75 4.63 4.25 2kl3A18 ASP 34 HB2 0.03 -0.01 0.14 -0.04 2.71 2.83 2kl3A18 ASP 34 HB3 0.03 0.19 0.21 -0.04 2.70 3.08 2kl3A18 GLY 35 H 0.03 0.54 -0.20 -0.55 8.43 8.25 2kl3A18 GLY 35 HA2 -0.09 0.14 0.60 -0.51 4.01 4.15 2kl3A18 GLY 35 HA3 -0.01 -0.05 0.43 -0.51 4.01 3.87 2kl3A18 HIS 36 H -0.41 0.73 0.27 -0.55 8.41 8.45 2kl3A18 HIS 36 HA 0.07 0.04 0.90 -0.75 4.63 4.89 2kl3A18 HIS 36 HB2 -0.06 -0.08 0.06 -0.04 3.26 3.14 2kl3A18 HIS 36 HB3 -0.39 0.06 -0.06 -0.04 3.20 2.77 2kl3A18 HIS 36 HD2 -0.10 0.30 -0.18 -0.04 6.97 6.94 2kl3A18 HIS 36 HE1 -0.22 -0.03 -0.11 -0.04 7.75 7.34 2kl3A18 ILE 37 H 0.09 0.04 0.11 -0.55 8.25 7.93 2kl3A18 ILE 37 HA -0.27 0.18 0.60 -0.75 4.18 3.93 2kl3A18 ILE 37 HB -0.51 -0.08 0.02 -0.04 1.89 1.27 2kl3A18 ILE 37 HG12 -1.76 0.09 -0.04 -0.04 1.49 -0.26 2kl3A18 ILE 37 HG13 -1.15 -0.12 0.01 -0.04 1.21 -0.10 2kl3A18 ILE 37 HG23 -0.70 0.08 -0.14 -0.04 0.93 0.13 2kl3A18 ILE 37 HD13 -1.76 -0.00 -0.10 -0.04 0.88 -1.02 2kl3A18 MET 38 H 0.04 0.61 0.21 -0.55 8.47 8.79 2kl3A18 MET 38 HA 0.04 -0.04 0.20 -0.75 4.52 3.97 2kl3A18 MET 38 HB2 0.11 0.01 -0.27 -0.04 2.15 1.95 2kl3A18 MET 38 HB3 0.14 0.01 0.09 -0.04 2.03 2.23 2kl3A18 MET 38 HG2 0.07 0.01 -0.07 -0.04 2.63 2.61 2kl3A18 MET 38 HG3 0.07 0.01 -0.26 -0.04 2.56 2.35 2kl3A18 MET 38 HE3 0.04 -0.00 -0.09 -0.04 2.10 2.01 2kl3A18 GLY 39 H 0.17 0.10 0.18 -0.55 8.43 8.34 2kl3A18 GLY 39 HA2 0.12 -0.01 0.31 -0.51 4.01 3.93 2kl3A18 GLY 39 HA3 0.09 0.08 0.39 -0.51 4.01 4.06 2kl3A18 ALA 40 H 0.20 0.43 -0.16 -0.55 8.40 8.33 2kl3A18 ALA 40 HA 0.10 0.13 0.57 -0.75 4.34 4.38 2kl3A18 ALA 40 HB3 0.21 -0.05 -0.04 -0.04 1.41 1.49 2kl3A18 MET 41 H 0.09 0.60 0.31 -0.55 8.47 8.91 2kl3A18 MET 41 HA -0.05 0.13 0.53 -0.75 4.52 4.38 2kl3A18 MET 41 HB2 -0.02 -0.09 0.15 -0.04 2.15 2.15 2kl3A18 MET 41 HB3 -0.07 -0.01 -0.07 -0.04 2.03 1.84 2kl3A18 MET 41 HG2 0.03 0.09 0.07 -0.04 2.63 2.78 2kl3A18 MET 41 HG3 0.01 -0.01 -0.07 -0.04 2.56 2.44 2kl3A18 MET 41 HE3 -0.02 -0.01 -0.08 -0.04 2.10 1.95 2kl3A18 ALA 42 H -0.31 0.23 0.09 -0.55 8.40 7.86 2kl3A18 ALA 42 HA -0.94 0.07 0.59 -0.75 4.34 3.31 2kl3A18 ALA 42 HB3 -0.62 0.01 0.16 -0.04 1.41 0.92 2kl3A18 MET 43 H -0.20 0.43 -0.12 -0.55 8.47 8.03 2kl3A18 MET 43 HA -0.12 0.20 0.74 -0.75 4.52 4.59 2kl3A18 MET 43 HB2 -0.10 -0.01 -0.28 -0.04 2.15 1.72 2kl3A18 MET 43 HB3 -0.09 -0.08 0.00 -0.04 2.03 1.82 2kl3A18 MET 43 HG2 -0.08 -0.07 -0.18 -0.04 2.63 2.26 2kl3A18 MET 43 HG3 -0.07 0.03 -0.15 -0.04 2.56 2.33 2kl3A18 MET 43 HE3 -0.04 0.01 -0.24 -0.04 2.10 1.79 2kl3A18 PRO 44 HA -0.09 0.13 0.28 -0.51 4.44 4.25 2kl3A18 PRO 44 HB2 -0.05 -0.05 -0.05 -0.04 2.28 2.09 2kl3A18 PRO 44 HB3 -0.06 -0.11 -0.12 -0.04 2.02 1.69 2kl3A18 PRO 44 HG2 -0.06 -0.11 0.07 -0.04 2.03 1.89 2kl3A18 PRO 44 HG3 -0.07 0.04 0.03 -0.04 2.03 1.99 2kl3A18 PRO 44 HD2 -0.09 0.16 0.11 -0.04 3.68 3.82 2kl3A18 PRO 44 HD3 -0.14 0.21 -0.29 -0.04 3.65 3.39 2kl3A18 ILE 45 H -0.07 0.35 0.12 -0.55 8.25 8.10 2kl3A18 ILE 45 HA -0.06 0.07 0.24 -0.75 4.18 3.67 2kl3A18 ILE 45 HB -0.06 0.13 0.27 -0.04 1.89 2.19 2kl3A18 ILE 45 HG12 -0.03 0.03 -0.01 -0.04 1.49 1.43 2kl3A18 ILE 45 HG13 -0.04 -0.03 0.11 -0.04 1.21 1.21 2kl3A18 ILE 45 HG23 -0.04 -0.02 0.00 -0.04 0.93 0.84 2kl3A18 ILE 45 HD13 -0.03 0.00 0.03 -0.04 0.88 0.84 2kl3A18 GLU 46 H -0.04 -0.02 -0.53 -0.55 8.60 7.46 2kl3A18 GLU 46 HA -0.02 0.13 0.48 -0.75 4.29 4.12 2kl3A18 GLU 46 HB2 -0.03 -0.06 0.05 -0.04 2.09 2.01 2kl3A18 GLU 46 HB3 -0.02 0.07 0.03 -0.04 1.99 2.03 2kl3A18 GLU 46 HG2 -0.02 0.07 0.02 -0.04 2.34 2.37 2kl3A18 GLU 46 HG3 -0.03 -0.09 0.02 -0.04 2.34 2.20 2kl3A18 ASP 47 H -0.04 0.21 -0.05 -0.55 8.40 7.97 2kl3A18 ASP 47 HA -0.02 0.19 0.70 -0.75 4.63 4.75 2kl3A18 ASP 47 HB2 -0.03 -0.06 0.07 -0.04 2.71 2.64 2kl3A18 ASP 47 HB3 -0.04 0.03 0.01 -0.04 2.70 2.66 2kl3A18 LEU 48 H -0.04 0.24 -0.50 -0.55 8.37 7.52 2kl3A18 LEU 48 HA -0.06 0.00 0.03 -0.75 4.35 3.56 2kl3A18 LEU 48 HB2 -0.07 -0.03 -0.31 -0.04 1.64 1.20 2kl3A18 LEU 48 HB3 -0.05 0.07 -0.01 -0.04 1.64 1.61 2kl3A18 LEU 48 HG -0.12 0.04 -0.39 -0.04 1.64 1.12 2kl3A18 LEU 48 HD13 -0.12 0.01 -0.17 -0.04 0.93 0.60 2kl3A18 LEU 48 HD23 -0.09 -0.00 -0.08 -0.04 0.89 0.67 2kl3A18 VAL 49 H -0.02 0.19 -0.25 -0.55 8.24 7.61 2kl3A18 VAL 49 HA 0.04 0.09 0.25 -0.75 4.13 3.75 2kl3A18 VAL 49 HB 0.02 -0.05 0.03 -0.04 2.12 2.08 2kl3A18 VAL 49 HG13 0.06 0.03 -0.11 -0.04 0.97 0.91 2kl3A18 VAL 49 HG23 0.01 0.03 -0.04 -0.04 0.95 0.92 2kl3A18 ASP 50 H 0.01 0.09 -0.24 -0.55 8.40 7.71 2kl3A18 ASP 50 HA 0.03 0.09 0.38 -0.75 4.63 4.38 2kl3A18 ASP 50 HB2 -0.00 0.03 0.13 -0.04 2.71 2.83 2kl3A18 ASP 50 HB3 0.01 0.02 0.01 -0.04 2.70 2.69 2kl3A18 ARG 51 H -0.01 0.65 -0.03 -0.55 8.46 8.52 2kl3A18 ARG 51 HA -0.00 0.02 0.35 -0.75 4.34 3.95 2kl3A18 ARG 51 HB2 -0.04 0.03 -0.01 -0.04 1.90 1.84 2kl3A18 ARG 51 HB3 -0.04 -0.02 -0.08 -0.04 1.80 1.62 2kl3A18 ARG 51 HG2 -0.03 0.10 0.02 -0.04 1.67 1.72 2kl3A18 ARG 51 HG3 -0.05 -0.08 -0.09 -0.04 1.67 1.41 2kl3A18 ARG 51 HD2 -0.05 0.03 0.01 -0.04 3.22 3.16 2kl3A18 ARG 51 HD3 -0.03 0.02 0.02 -0.04 3.22 3.19 2kl3A18 ALA 52 H -0.00 0.73 -0.11 -0.55 8.40 8.46 2kl3A18 ALA 52 HA 0.04 -0.02 0.33 -0.75 4.34 3.94 2kl3A18 ALA 52 HB3 -0.21 0.00 -0.02 -0.04 1.41 1.14 2kl3A18 SER 53 H 0.18 0.54 -0.13 -0.55 8.46 8.51 2kl3A18 SER 53 HA 0.14 0.04 0.37 -0.75 4.49 4.29 2kl3A18 SER 53 HB2 0.16 0.00 0.15 -0.04 3.95 4.22 2kl3A18 SER 53 HB3 0.07 0.01 0.13 -0.04 3.93 4.10 2kl3A18 SER 54 H 0.07 0.32 -0.44 -0.55 8.46 7.87 2kl3A18 SER 54 HA 0.02 0.06 0.63 -0.75 4.49 4.44 2kl3A18 SER 54 HB2 0.02 -0.05 0.06 -0.04 3.95 3.94 2kl3A18 SER 54 HB3 0.02 0.05 0.14 -0.04 3.93 4.10 2kl3A18 SER 55 H 0.05 0.50 0.07 -0.55 8.46 8.53 2kl3A18 SER 55 HA 0.02 0.09 0.63 -0.75 4.49 4.48 2kl3A18 SER 55 HB2 0.02 0.03 0.04 -0.04 3.95 4.00 2kl3A18 SER 55 HB3 0.01 -0.08 0.04 -0.04 3.93 3.87 2kl3A18 LEU 56 H 0.12 0.55 0.03 -0.55 8.37 8.51 2kl3A18 LEU 56 HA 0.08 0.10 0.81 -0.75 4.35 4.59 2kl3A18 LEU 56 HB2 0.31 0.15 0.04 -0.04 1.64 2.10 2kl3A18 LEU 56 HB3 0.25 -0.00 0.02 -0.04 1.64 1.87 2kl3A18 LEU 56 HG 0.05 -0.08 -0.22 -0.04 1.64 1.35 2kl3A18 LEU 56 HD13 -0.03 -0.03 -0.11 -0.04 0.93 0.72 2kl3A18 LEU 56 HD23 0.05 0.02 -0.09 -0.04 0.89 0.83 2kl3A18 GLU 57 H 0.10 0.09 0.14 -0.55 8.60 8.39 2kl3A18 GLU 57 HA -0.05 0.25 0.83 -0.75 4.29 4.57 2kl3A18 GLU 57 HB2 0.00 0.10 0.04 -0.04 2.09 2.20 2kl3A18 GLU 57 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 2kl3A18 GLU 57 HG2 -0.04 -0.45 -0.02 -0.04 2.34 1.80 2kl3A18 GLU 57 HG3 -0.04 0.10 0.09 -0.04 2.34 2.45 2kl3A18 LYS 58 H -0.19 0.22 0.13 -0.55 8.42 8.03 2kl3A18 LYS 58 HA -0.61 0.12 0.29 -0.75 4.32 3.37 2kl3A18 LYS 58 HB2 -0.15 -0.03 0.06 -0.04 1.87 1.71 2kl3A18 LYS 58 HB3 -0.21 0.19 -0.08 -0.04 1.79 1.65 2kl3A18 LYS 58 HG2 -0.37 -0.02 0.06 -0.04 1.46 1.09 2kl3A18 LYS 58 HG3 -0.25 0.05 -0.02 -0.04 1.46 1.20 2kl3A18 LYS 58 HD2 -0.55 -0.10 -0.44 -0.04 1.69 0.56 2kl3A18 LYS 58 HD3 -2.01 -0.07 -0.24 -0.04 1.68 -0.67 2kl3A18 LYS 58 HE2 -0.53 -0.02 -0.07 -0.04 2.99 2.32 2kl3A18 LYS 58 HE3 -0.47 0.03 -0.01 -0.04 2.99 2.50 2kl3A18 SER 59 H -0.02 0.03 -0.32 -0.55 8.46 7.60 2kl3A18 SER 59 HA 0.21 0.11 0.67 -0.75 4.49 4.73 2kl3A18 SER 59 HB2 -0.04 -0.01 0.01 -0.04 3.95 3.87 2kl3A18 SER 59 HB3 -0.08 0.04 0.12 -0.04 3.93 3.96 2kl3A18 ARG 60 H 0.07 0.33 -0.44 -0.55 8.46 7.87 2kl3A18 ARG 60 HA -0.04 0.03 0.54 -0.75 4.34 4.12 2kl3A18 ARG 60 HB2 0.05 -0.13 0.12 -0.04 1.90 1.90 2kl3A18 ARG 60 HB3 0.14 0.20 0.16 -0.04 1.80 2.26 2kl3A18 ARG 60 HG2 0.07 -0.06 -0.06 -0.04 1.67 1.58 2kl3A18 ARG 60 HG3 0.07 0.06 -0.46 -0.04 1.67 1.30 2kl3A18 ARG 60 HD2 0.03 -0.06 0.01 -0.04 3.22 3.16 2kl3A18 ARG 60 HD3 0.06 0.00 -0.08 -0.04 3.22 3.16 2kl3A18 ASP 61 H -0.04 0.15 0.21 -0.55 8.40 8.17 2kl3A18 ASP 61 HA 0.06 0.08 0.49 -0.75 4.63 4.51 2kl3A18 ASP 61 HB2 0.11 0.05 0.24 -0.04 2.71 3.07 2kl3A18 ASP 61 HB3 0.08 -0.01 0.01 -0.04 2.70 2.74 2kl3A18 ILE 62 H -0.05 0.75 0.34 -0.55 8.25 8.74 2kl3A18 ILE 62 HA 0.00 0.10 0.93 -0.75 4.18 4.46 2kl3A18 ILE 62 HB -0.09 0.07 0.26 -0.04 1.89 2.09 2kl3A18 ILE 62 HG12 0.01 -0.10 -0.12 -0.04 1.49 1.24 2kl3A18 ILE 62 HG13 0.05 0.39 -0.15 -0.04 1.21 1.46 2kl3A18 ILE 62 HG23 -0.09 -0.03 -0.19 -0.04 0.93 0.57 2kl3A18 ILE 62 HD13 -0.14 -0.04 -0.08 -0.04 0.88 0.58 2kl3A18 TYR 63 H 0.08 0.66 0.22 -0.55 8.29 8.70 2kl3A18 TYR 63 HA -0.03 0.27 1.03 -0.75 4.56 5.08 2kl3A18 TYR 63 HB2 -0.21 -0.02 -0.02 -0.04 3.06 2.78 2kl3A18 TYR 63 HB3 -0.14 -0.07 -0.10 -0.04 2.98 2.63 2kl3A18 TYR 63 HD2 -0.16 -0.04 -0.19 -0.04 7.15 6.72 2kl3A18 TYR 63 HE2 0.06 0.08 -0.12 -0.04 6.85 6.83 2kl3A18 VAL 64 H 0.07 0.79 0.36 -0.55 8.24 8.91 2kl3A18 VAL 64 HA 0.08 0.13 0.91 -0.75 4.13 4.50 2kl3A18 VAL 64 HB 0.00 0.04 0.11 -0.04 2.12 2.23 2kl3A18 VAL 64 HG13 -0.03 -0.05 -0.10 -0.04 0.97 0.75 2kl3A18 VAL 64 HG23 -0.06 0.02 -0.16 -0.04 0.95 0.71 2kl3A18 TYR 65 H 0.15 0.64 0.38 -0.55 8.29 8.91 2kl3A18 TYR 65 HA -0.01 0.06 0.94 -0.75 4.56 4.80 2kl3A18 TYR 65 HB2 -0.03 -0.07 0.08 -0.04 3.06 3.00 2kl3A18 TYR 65 HB3 -0.07 0.09 -0.12 -0.04 2.98 2.84 2kl3A18 TYR 65 HD2 -0.07 -0.01 -0.03 -0.04 7.15 7.01 2kl3A18 TYR 65 HE2 -0.05 0.05 -0.14 -0.04 6.85 6.66 2kl3A18 GLY 66 H 0.03 0.17 0.17 -0.55 8.43 8.25 2kl3A18 GLY 66 HA2 -0.16 0.14 0.80 -0.51 4.01 4.28 2kl3A18 GLY 66 HA3 -0.05 -0.02 0.32 -0.51 4.01 3.75 2kl3A18 ALA 67 H -0.04 0.18 0.16 -0.55 8.40 8.15 2kl3A18 ALA 67 HA 0.02 0.15 0.70 -0.75 4.34 4.46 2kl3A18 ALA 67 HB3 -0.01 0.03 0.12 -0.04 1.41 1.52 2kl3A18 GLY 68 H 0.00 0.00 -0.09 -0.55 8.43 7.80 2kl3A18 GLY 68 HA2 0.02 0.24 0.51 -0.51 4.01 4.27 2kl3A18 GLY 68 HA3 0.01 0.07 0.32 -0.51 4.01 3.90 2kl3A18 ASP 69 H 0.02 0.27 0.14 -0.55 8.40 8.28 2kl3A18 ASP 69 HA 0.03 0.09 0.36 -0.75 4.63 4.35 2kl3A18 ASP 69 HB2 0.01 0.01 0.14 -0.04 2.71 2.84 2kl3A18 ASP 69 HB3 0.02 0.10 0.05 -0.04 2.70 2.83 2kl3A18 GLU 70 H 0.01 0.10 -0.10 -0.55 8.60 8.06 2kl3A18 GLU 70 HA 0.00 0.15 0.36 -0.75 4.29 4.05 2kl3A18 GLU 70 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 2kl3A18 GLU 70 HB3 0.00 -0.06 0.06 -0.04 1.99 1.96 2kl3A18 GLU 70 HG2 -0.00 0.00 -0.21 -0.04 2.34 2.09 2kl3A18 GLU 70 HG3 0.00 0.05 0.03 -0.04 2.34 2.37 2kl3A18 GLN 71 H -0.00 0.02 -0.25 -0.55 8.47 7.69 2kl3A18 GLN 71 HA -0.01 0.15 0.40 -0.75 4.36 4.14 2kl3A18 GLN 71 HB2 -0.01 0.06 0.12 -0.04 2.15 2.27 2kl3A18 GLN 71 HB3 -0.02 -0.17 0.17 -0.04 2.02 1.96 2kl3A18 GLN 71 HG2 -0.04 -0.00 -0.19 -0.04 2.40 2.12 2kl3A18 GLN 71 HG3 -0.03 0.10 0.08 -0.04 2.39 2.50 2kl3A18 GLN 71 HE21 -0.04 0.07 0.18 -0.04 6.97 7.14 2kl3A18 GLN 71 HE22 -0.04 0.09 0.26 -0.04 7.69 7.97 2kl3A18 THR 72 H -0.00 0.44 -0.09 -0.55 8.28 8.08 2kl3A18 THR 72 HA -0.02 0.04 0.31 -0.75 4.39 3.96 2kl3A18 THR 72 HB 0.02 -0.25 0.18 -0.04 4.32 4.22 2kl3A18 THR 72 HG23 0.03 0.10 0.02 -0.04 1.22 1.33 2kl3A18 SER 73 H 0.01 0.51 -0.08 -0.55 8.46 8.35 2kl3A18 SER 73 HA 0.00 0.07 0.43 -0.75 4.49 4.24 2kl3A18 SER 73 HB2 0.01 0.00 0.12 -0.04 3.95 4.04 2kl3A18 SER 73 HB3 0.00 0.02 0.14 -0.04 3.93 4.06 2kl3A18 GLN 74 H -0.01 0.57 -0.15 -0.55 8.47 8.33 2kl3A18 GLN 74 HA -0.01 0.05 0.42 -0.75 4.36 4.06 2kl3A18 GLN 74 HB2 -0.01 -0.02 0.11 -0.04 2.15 2.19 2kl3A18 GLN 74 HB3 -0.01 0.08 0.23 -0.04 2.02 2.27 2kl3A18 GLN 74 HG2 -0.02 0.02 -0.28 -0.04 2.40 2.08 2kl3A18 GLN 74 HG3 -0.01 -0.00 0.01 -0.04 2.39 2.34 2kl3A18 GLN 74 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2kl3A18 GLN 74 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65 2kl3A18 ALA 75 H -0.02 0.49 -0.15 -0.55 8.40 8.17 2kl3A18 ALA 75 HA -0.04 0.03 0.48 -0.75 4.34 4.06 2kl3A18 ALA 75 HB3 -0.05 0.03 0.10 -0.04 1.41 1.44 2kl3A18 VAL 76 H -0.03 0.55 -0.11 -0.55 8.24 8.10 2kl3A18 VAL 76 HA -0.05 0.01 0.38 -0.75 4.13 3.71 2kl3A18 VAL 76 HB -0.01 0.14 0.14 -0.04 2.12 2.35 2kl3A18 VAL 76 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.73 2kl3A18 VAL 76 HG23 -0.01 0.04 -0.12 -0.04 0.95 0.82 2kl3A18 ASN 77 H -0.01 0.50 -0.26 -0.55 8.53 8.21 2kl3A18 ASN 77 HA 0.00 0.04 0.46 -0.75 4.76 4.51 2kl3A18 ASN 77 HB2 -0.00 0.01 0.13 -0.04 2.88 2.97 2kl3A18 ASN 77 HB3 -0.00 0.22 0.22 -0.04 2.79 3.18 2kl3A18 ASN 77 HD21 -0.00 -0.02 0.00 -0.04 7.03 6.98 2kl3A18 ASN 77 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.65 2kl3A18 LEU 78 H -0.01 0.51 -0.11 -0.55 8.37 8.21 2kl3A18 LEU 78 HA 0.01 0.02 0.37 -0.75 4.35 4.00 2kl3A18 LEU 78 HB2 -0.03 0.12 0.19 -0.04 1.64 1.88 2kl3A18 LEU 78 HB3 -0.01 -0.08 0.05 -0.04 1.64 1.57 2kl3A18 LEU 78 HG -0.01 0.29 0.13 -0.04 1.64 2.00 2kl3A18 LEU 78 HD13 -0.02 -0.04 -0.02 -0.04 0.93 0.81 2kl3A18 LEU 78 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 2kl3A18 LEU 79 H -0.04 0.55 -0.19 -0.55 8.37 8.15 2kl3A18 LEU 79 HA 0.01 0.02 0.45 -0.75 4.35 4.07 2kl3A18 LEU 79 HB2 -0.11 0.12 0.11 -0.04 1.64 1.72 2kl3A18 LEU 79 HB3 -0.34 0.02 -0.08 -0.04 1.64 1.20 2kl3A18 LEU 79 HG -0.18 0.07 -0.09 -0.04 1.64 1.40 2kl3A18 LEU 79 HD13 -0.28 -0.01 -0.13 -0.04 0.93 0.46 2kl3A18 LEU 79 HD23 -0.63 -0.01 -0.16 -0.04 0.89 0.04 2kl3A18 ARG 80 H 0.03 0.56 -0.05 -0.55 8.46 8.45 2kl3A18 ARG 80 HA 0.13 0.25 0.45 -0.75 4.34 4.41 2kl3A18 ARG 80 HB2 0.03 -0.04 0.06 -0.04 1.90 1.91 2kl3A18 ARG 80 HB3 0.04 0.06 0.11 -0.04 1.80 1.97 2kl3A18 ARG 80 HG2 0.02 0.17 0.29 -0.04 1.67 2.10 2kl3A18 ARG 80 HG3 0.02 -0.02 -0.05 -0.04 1.67 1.58 2kl3A18 ARG 80 HD2 0.01 -0.12 -0.01 -0.04 3.22 3.05 2kl3A18 ARG 80 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.14 2kl3A18 SER 81 H 0.04 0.55 -0.27 -0.55 8.46 8.24 2kl3A18 SER 81 HA 0.03 0.03 0.56 -0.75 4.49 4.35 2kl3A18 SER 81 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 2kl3A18 SER 81 HB3 0.03 0.10 0.14 -0.04 3.93 4.16 2kl3A18 ALA 82 H 0.12 0.32 -0.40 -0.55 8.40 7.89 2kl3A18 ALA 82 HA 0.06 0.04 0.58 -0.75 4.34 4.26 2kl3A18 ALA 82 HB3 0.23 -0.01 0.16 -0.04 1.41 1.74 2kl3A18 GLY 83 H 0.08 0.26 -0.65 -0.55 8.43 7.58 2kl3A18 GLY 83 HA2 -0.01 0.03 0.21 -0.51 4.01 3.73 2kl3A18 GLY 83 HA3 -0.08 0.12 0.74 -0.51 4.01 4.27 2kl3A18 PHE 84 H 0.26 0.39 -0.12 -0.55 8.34 8.31 2kl3A18 PHE 84 HA 0.02 -0.07 0.47 -0.75 4.62 4.29 2kl3A18 PHE 84 HB2 -0.00 -0.10 -0.37 -0.04 3.15 2.64 2kl3A18 PHE 84 HB3 0.01 0.07 -0.22 -0.04 3.06 2.88 2kl3A18 PHE 84 HD2 0.01 0.24 -0.05 -0.04 7.28 7.43 2kl3A18 PHE 84 HE2 -0.00 -0.00 -0.27 -0.04 7.38 7.06 2kl3A18 PHE 84 HZ -0.00 0.03 -0.95 -0.04 7.32 6.36 2kl3A18 GLU 85 H 0.10 0.35 0.31 -0.55 8.60 8.81 2kl3A18 GLU 85 HA 0.01 0.07 0.59 -0.75 4.29 4.21 2kl3A18 GLU 85 HB2 0.21 0.00 0.14 -0.04 2.09 2.40 2kl3A18 GLU 85 HB3 -0.07 -0.05 0.03 -0.04 1.99 1.86 2kl3A18 GLU 85 HG2 0.00 0.00 0.03 -0.04 2.34 2.33 2kl3A18 GLU 85 HG3 0.03 0.08 0.05 -0.04 2.34 2.46 2kl3A18 HIS 86 H 0.27 0.36 0.01 -0.55 8.41 8.51 2kl3A18 HIS 86 HA -0.01 0.15 0.60 -0.75 4.63 4.62 2kl3A18 HIS 86 HB2 0.03 0.11 -0.49 -0.04 3.26 2.88 2kl3A18 HIS 86 HB3 -0.02 -0.10 -0.06 -0.04 3.20 2.97 2kl3A18 HIS 86 HD2 0.02 -0.08 0.05 -0.04 6.97 6.92 2kl3A18 HIS 86 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.68 2kl3A18 VAL 87 H -0.03 0.38 0.10 -0.55 8.24 8.14 2kl3A18 VAL 87 HA -0.11 0.27 0.85 -0.75 4.13 4.38 2kl3A18 VAL 87 HB -0.02 0.03 -0.02 -0.04 2.12 2.06 2kl3A18 VAL 87 HG13 -0.08 -0.04 -0.09 -0.04 0.97 0.72 2kl3A18 VAL 87 HG23 -0.01 -0.02 -0.38 -0.04 0.95 0.50 2kl3A18 SER 88 H -0.18 0.60 0.38 -0.55 8.46 8.72 2kl3A18 SER 88 HA -0.02 0.23 0.88 -0.75 4.49 4.83 2kl3A18 SER 88 HB2 -0.07 0.28 -0.16 -0.04 3.95 3.96 2kl3A18 SER 88 HB3 -0.11 -0.12 -0.00 -0.04 3.93 3.65 2kl3A18 GLU 89 H 0.04 0.67 0.35 -0.55 8.60 9.11 2kl3A18 GLU 89 HA 0.05 0.16 0.87 -0.75 4.29 4.62 2kl3A18 GLU 89 HB2 0.04 -0.14 -0.08 -0.04 2.09 1.86 2kl3A18 GLU 89 HB3 0.02 0.05 -0.02 -0.04 1.99 2.00 2kl3A18 GLU 89 HG2 0.03 0.50 0.30 -0.04 2.34 3.13 2kl3A18 GLU 89 HG3 0.04 -0.15 0.02 -0.04 2.34 2.21 2kl3A18 LEU 90 H 0.09 0.59 0.36 -0.55 8.37 8.87 2kl3A18 LEU 90 HA 0.08 0.28 0.68 -0.75 4.35 4.64 2kl3A18 LEU 90 HB2 0.06 0.09 -0.10 -0.04 1.64 1.66 2kl3A18 LEU 90 HB3 0.12 -0.19 0.20 -0.04 1.64 1.72 2kl3A18 LEU 90 HG 0.09 0.00 -0.25 -0.04 1.64 1.44 2kl3A18 LEU 90 HD13 0.03 0.05 -0.32 -0.04 0.93 0.65 2kl3A18 LEU 90 HD23 -0.10 -0.02 -0.17 -0.04 0.89 0.56 2kl3A18 LYS 91 H 0.06 0.77 0.29 -0.55 8.42 8.99 2kl3A18 LYS 91 HA 0.05 -0.05 0.47 -0.75 4.32 4.04 2kl3A18 LYS 91 HB2 0.05 -0.00 0.11 -0.04 1.87 1.98 2kl3A18 LYS 91 HB3 0.04 -0.01 0.01 -0.04 1.79 1.79 2kl3A18 LYS 91 HG2 0.04 -0.05 -0.01 -0.04 1.46 1.40 2kl3A18 LYS 91 HG3 0.05 0.10 -0.07 -0.04 1.46 1.49 2kl3A18 LYS 91 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 2kl3A18 LYS 91 HD3 0.03 0.03 -0.05 -0.04 1.68 1.65 2kl3A18 LYS 91 HE2 0.04 0.18 -0.57 -0.04 2.99 2.60 2kl3A18 LYS 91 HE3 0.04 -0.15 -0.20 -0.04 2.99 2.64 2kl3A18 GLY 92 H 0.05 0.12 0.17 -0.55 8.43 8.22 2kl3A18 GLY 92 HA2 0.05 0.03 0.37 -0.51 4.01 3.95 2kl3A18 GLY 92 HA3 0.07 0.14 0.60 -0.51 4.01 4.30 2kl3A18 GLY 93 H 0.10 0.33 -0.55 -0.55 8.43 7.76 2kl3A18 GLY 93 HA2 0.17 0.08 0.30 -0.51 4.01 4.05 2kl3A18 GLY 93 HA3 0.12 0.07 0.34 -0.51 4.01 4.03 2kl3A18 LEU 94 H 0.23 0.23 0.16 -0.55 8.37 8.43 2kl3A18 LEU 94 HA 0.10 0.10 0.37 -0.75 4.35 4.16 2kl3A18 LEU 94 HB2 0.36 -0.00 0.07 -0.04 1.64 2.02 2kl3A18 LEU 94 HB3 0.16 -0.01 0.08 -0.04 1.64 1.83 2kl3A18 LEU 94 HG 0.13 -0.01 -0.27 -0.04 1.64 1.46 2kl3A18 LEU 94 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.71 2kl3A18 LEU 94 HD23 0.10 0.04 -0.16 -0.04 0.89 0.83 2kl3A18 ALA 95 H 0.11 0.10 -0.07 -0.55 8.40 8.00 2kl3A18 ALA 95 HA 0.09 0.10 0.33 -0.75 4.34 4.11 2kl3A18 ALA 95 HB3 0.06 0.04 0.09 -0.04 1.41 1.56 2kl3A18 ALA 96 H 0.11 0.45 -0.26 -0.55 8.40 8.15 2kl3A18 ALA 96 HA 0.05 0.07 0.49 -0.75 4.34 4.20 2kl3A18 ALA 96 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 2kl3A18 TRP 97 H 0.26 0.37 -0.29 -0.55 7.97 7.77 2kl3A18 TRP 97 HA -0.02 -0.01 0.31 -0.75 4.62 4.15 2kl3A18 TRP 97 HB2 -0.09 -0.03 0.03 -0.04 3.23 3.11 2kl3A18 TRP 97 HB3 -0.05 0.16 0.10 -0.04 3.23 3.39 2kl3A18 TRP 97 HD1 -0.05 0.06 -0.42 -0.04 7.22 6.77 2kl3A18 TRP 97 HE1 -0.05 0.40 -0.31 -0.04 10.20 10.20 2kl3A18 TRP 97 HE3 -0.11 -0.10 -0.01 -0.04 7.59 7.32 2kl3A18 TRP 97 HZ2 -0.02 0.09 0.02 -0.04 7.44 7.49 2kl3A18 TRP 97 HZ3 -0.17 -0.12 -0.18 -0.04 7.13 6.62 2kl3A18 TRP 97 HH2 -0.03 0.09 -0.20 -0.04 7.19 7.01 2kl3A18 LYS 98 H 0.20 0.50 -0.31 -0.55 8.42 8.25 2kl3A18 LYS 98 HA 0.06 0.13 0.47 -0.75 4.32 4.22 2kl3A18 LYS 98 HB2 0.09 0.04 0.11 -0.04 1.87 2.06 2kl3A18 LYS 98 HB3 0.06 0.00 -0.02 -0.04 1.79 1.79 2kl3A18 LYS 98 HG2 0.17 0.04 -0.11 -0.04 1.46 1.52 2kl3A18 LYS 98 HG3 0.18 0.16 -0.10 -0.04 1.46 1.67 2kl3A18 LYS 98 HD2 0.06 0.04 -0.09 -0.04 1.69 1.66 2kl3A18 LYS 98 HD3 0.07 -0.03 -0.15 -0.04 1.68 1.54 2kl3A18 LYS 98 HE2 0.08 -0.13 -0.23 -0.04 2.99 2.67 2kl3A18 LYS 98 HE3 0.06 0.04 -0.07 -0.04 2.99 2.99 2kl3A18 ALA 99 H 0.04 0.51 -0.07 -0.55 8.40 8.34 2kl3A18 ALA 99 HA -0.00 0.04 0.40 -0.75 4.34 4.03 2kl3A18 ALA 99 HB3 0.00 0.00 0.13 -0.04 1.41 1.50 2kl3A18 ILE 100 H -0.05 0.43 -0.30 -0.55 8.25 7.78 2kl3A18 ILE 100 HA -0.06 0.07 0.48 -0.75 4.18 3.92 2kl3A18 ILE 100 HB -0.06 -0.01 0.09 -0.04 1.89 1.88 2kl3A18 ILE 100 HG12 -0.18 0.17 -0.01 -0.04 1.49 1.43 2kl3A18 ILE 100 HG13 -0.35 0.07 -0.31 -0.04 1.21 0.58 2kl3A18 ILE 100 HG23 -0.04 -0.02 -0.02 -0.04 0.93 0.81 2kl3A18 ILE 100 HD13 -0.28 -0.07 -0.23 -0.04 0.88 0.26 2kl3A18 GLY 101 H -0.07 0.36 -0.90 -0.55 8.43 7.27 2kl3A18 GLY 101 HA2 -0.05 0.08 0.29 -0.51 4.01 3.82 2kl3A18 GLY 101 HA3 -0.05 -0.01 0.40 -0.51 4.01 3.84 2kl3A18 GLY 102 H -0.27 0.32 0.01 -0.55 8.43 7.94 2kl3A18 GLY 102 HA2 -0.46 0.08 0.47 -0.51 4.01 3.59 2kl3A18 GLY 102 HA3 -1.25 -0.01 0.23 -0.51 4.01 2.46 2kl3A18 PRO 103 HA 0.09 0.08 0.46 -0.51 4.44 4.56 2kl3A18 PRO 103 HB2 0.18 -0.03 0.08 -0.04 2.28 2.46 2kl3A18 PRO 103 HB3 0.09 0.06 0.13 -0.04 2.02 2.25 2kl3A18 PRO 103 HG2 0.54 -0.05 0.15 -0.04 2.03 2.63 2kl3A18 PRO 103 HG3 0.16 0.08 0.09 -0.04 2.03 2.32 2kl3A18 PRO 103 HD2 -0.28 0.01 0.21 -0.04 3.68 3.59 2kl3A18 PRO 103 HD3 -0.06 0.20 0.19 -0.04 3.65 3.95 2kl3A18 THR 104 H 0.09 0.23 0.27 -0.55 8.28 8.32 2kl3A18 THR 104 HA 0.06 0.02 1.00 -0.75 4.39 4.71 2kl3A18 THR 104 HB 0.01 0.04 0.04 -0.04 4.32 4.37 2kl3A18 THR 104 HG23 0.29 0.04 -0.32 -0.04 1.22 1.19 2kl3A18 GLU 105 H -0.27 0.74 0.34 -0.55 8.60 8.86 2kl3A18 GLU 105 HA -0.15 0.25 0.74 -0.75 4.29 4.37 2kl3A18 GLU 105 HB2 -0.75 -0.03 -0.10 -0.04 2.09 1.18 2kl3A18 GLU 105 HB3 -0.23 -0.05 0.12 -0.04 1.99 1.79 2kl3A18 GLU 105 HG2 -0.04 0.12 0.02 -0.04 2.34 2.40 2kl3A18 GLU 105 HG3 -0.06 -0.08 -0.46 -0.04 2.34 1.71 2kl3A18 GLY 106 H -0.16 0.20 0.17 -0.55 8.43 8.10 2kl3A18 GLY 106 HA2 -0.05 0.08 0.28 -0.51 4.01 3.80 2kl3A18 GLY 106 HA3 -0.13 0.07 0.80 -0.51 4.01 4.24 2kl3A18 ILE 107 H -0.00 0.70 0.26 -0.55 8.25 8.66 2kl3A18 ILE 107 HA 0.00 0.15 0.68 -0.75 4.18 4.25 2kl3A18 ILE 107 HB 0.01 -0.07 0.04 -0.04 1.89 1.83 2kl3A18 ILE 107 HG12 0.02 0.01 -0.06 -0.04 1.49 1.43 2kl3A18 ILE 107 HG13 0.03 0.21 0.01 -0.04 1.21 1.42 2kl3A18 ILE 107 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.83 2kl3A18 ILE 107 HD13 0.03 -0.03 -0.06 -0.04 0.88 0.79 2kl3A18 ILE 108 H 0.00 0.39 0.31 -0.55 8.25 8.40 2kl3A18 ILE 108 HA 0.00 0.07 0.72 -0.75 4.18 4.22 2kl3A18 ILE 108 HB 0.01 0.19 0.18 -0.04 1.89 2.22 2kl3A18 ILE 108 HG12 0.01 -0.04 0.03 -0.04 1.49 1.45 2kl3A18 ILE 108 HG13 0.01 0.02 0.05 -0.04 1.21 1.24 2kl3A18 ILE 108 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 2kl3A18 ILE 108 HD13 0.01 -0.04 -0.03 -0.04 0.88 0.78 2kl3A18 GLU 109 H -0.02 0.29 -0.09 -0.55 8.60 8.23 2kl3A18 GLU 109 HA -0.01 0.11 0.50 -0.75 4.29 4.14 2kl3A18 GLU 109 HB2 -0.07 0.03 -0.20 -0.04 2.09 1.81 2kl3A18 GLU 109 HB3 -0.02 0.03 -0.04 -0.04 1.99 1.91 2kl3A18 GLU 109 HG2 -0.02 0.01 0.15 -0.04 2.34 2.44 2kl3A18 GLU 109 HG3 -0.02 -0.00 -0.02 -0.04 2.34 2.25 2kl3A18 SER 110 H -0.01 0.48 -0.20 -0.55 8.46 8.19 2kl3A18 SER 110 HA -0.01 0.02 0.36 -0.75 4.49 4.11 2kl3A18 SER 110 HB2 -0.02 0.25 -0.15 -0.04 3.95 3.99 2kl3A18 SER 110 HB3 -0.01 0.06 -0.23 -0.04 3.93 3.71 2kl3A18 ARG 111 H -0.00 0.16 0.02 -0.55 8.46 8.09 2kl3A18 ARG 111 HA 0.00 0.07 0.49 -0.75 4.34 4.14 2kl3A18 ARG 111 HB2 0.00 -0.10 0.17 -0.04 1.90 1.93 2kl3A18 ARG 111 HB3 0.00 0.06 0.15 -0.04 1.80 1.97 2kl3A18 ARG 111 HG2 0.00 0.17 0.22 -0.04 1.67 2.03 2kl3A18 ARG 111 HG3 0.00 0.03 -0.17 -0.04 1.67 1.50 2kl3A18 ARG 111 HD2 0.01 0.04 0.04 -0.04 3.22 3.26 2kl3A18 ARG 111 HD3 0.01 -0.07 0.04 -0.04 3.22 3.16 2kl3A18 THR 112 H 0.00 0.04 0.16 -0.55 8.28 7.94 2kl3A18 THR 112 HA 0.00 0.19 0.43 -0.75 4.39 4.25 2kl3A18 THR 112 HB 0.00 0.13 -0.04 -0.04 4.32 4.37 2kl3A18 THR 112 HG23 0.00 -0.00 0.03 -0.04 1.22 1.20 2kl3A18 PRO 113 HA 0.01 0.04 0.79 -0.51 4.44 4.77 2kl3A18 PRO 113 HB2 0.01 -0.02 0.06 -0.04 2.28 2.28 2kl3A18 PRO 113 HB3 0.01 0.02 0.07 -0.04 2.02 2.07 2kl3A18 PRO 113 HG2 0.00 0.00 0.15 -0.04 2.03 2.15 2kl3A18 PRO 113 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2kl3A18 PRO 113 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 2kl3A18 PRO 113 HD3 0.00 0.30 0.29 -0.04 3.65 4.21 2kl3A18 ALA 114 H 0.01 0.10 0.08 -0.55 8.40 8.04 2kl3A18 ALA 114 HA 0.01 -0.05 0.32 -0.75 4.34 3.87 2kl3A18 ALA 114 HB3 0.00 0.05 -0.03 -0.04 1.41 1.39 2kl3A18 GLY 115 H 0.01 0.06 0.07 -0.55 8.43 8.02 2kl3A18 GLY 115 HA2 0.00 0.23 0.62 -0.51 4.01 4.36 2kl3A18 GLY 115 HA3 0.01 -0.06 0.32 -0.51 4.01 3.78 2kl3A18 ALA 116 H 0.01 0.16 0.02 -0.55 8.40 8.04 2kl3A18 ALA 116 HA 0.01 0.06 0.52 -0.75 4.34 4.17 2kl3A18 ALA 116 HB3 0.01 0.05 -0.01 -0.04 1.41 1.42 2kl3A18 ASP 117 H 0.01 0.21 0.10 -0.55 8.40 8.17 2kl3A18 ASP 117 HA 0.02 0.19 0.88 -0.75 4.63 4.97 2kl3A18 ASP 117 HB2 0.02 -0.03 0.08 -0.04 2.71 2.74 2kl3A18 ASP 117 HB3 0.02 0.04 0.02 -0.04 2.70 2.74 2kl3A18 ASP 118 H 0.04 0.30 0.17 -0.55 8.40 8.36 2kl3A18 ASP 118 HA 0.05 0.11 0.57 -0.75 4.63 4.62 2kl3A18 ASP 118 HB2 0.02 0.02 -0.33 -0.04 2.71 2.39 2kl3A18 ASP 118 HB3 0.02 0.04 -0.16 -0.04 2.70 2.56 2kl3A18 TYR 119 H 0.13 0.06 0.13 -0.55 8.29 8.06 2kl3A18 TYR 119 HA 0.00 0.25 0.94 -0.75 4.56 4.99 2kl3A18 TYR 119 HB2 0.00 0.03 0.00 -0.04 3.06 3.05 2kl3A18 TYR 119 HB3 0.00 -0.06 0.12 -0.04 2.98 3.00 2kl3A18 TYR 119 HD2 0.00 -0.02 -0.03 -0.04 7.15 7.06 2kl3A18 TYR 119 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.77 2kl3A18 ASN 120 H 0.06 0.04 0.09 -0.55 8.53 8.17 2kl3A18 ASN 120 HA -0.07 0.02 0.37 -0.75 4.76 4.33 2kl3A18 ASN 120 HB2 -0.13 0.19 0.08 -0.04 2.88 2.98 2kl3A18 ASN 120 HB3 -0.09 0.01 0.02 -0.04 2.79 2.68 2kl3A18 ASN 120 HD21 -0.03 0.01 0.00 -0.04 7.03 6.98 2kl3A18 ASN 120 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.68 2kl3A18 VAL 121 H -0.40 0.66 0.36 -0.55 8.24 8.31 2kl3A18 VAL 121 HA -0.21 -0.05 0.30 -0.75 4.13 3.41 2kl3A18 VAL 121 HB -0.69 -0.03 0.08 -0.04 2.12 1.45 2kl3A18 VAL 121 HG13 -0.11 -0.00 -0.12 -0.04 0.97 0.70 2kl3A18 VAL 121 HG23 -0.21 0.10 0.15 -0.04 0.95 0.95 2kl3A18 VAL 122 H -0.11 0.05 0.13 -0.55 8.24 7.76 2kl3A18 VAL 122 HA -0.01 0.13 0.77 -0.75 4.13 4.26 2kl3A18 VAL 122 HB -0.03 -0.05 0.13 -0.04 2.12 2.13 2kl3A18 VAL 122 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 2kl3A18 VAL 122 HG23 -0.03 0.01 0.04 -0.04 0.95 0.93 2kl3A18 SER 123 H 0.05 0.26 0.17 -0.55 8.46 8.39 2kl3A18 SER 123 HA 0.01 0.07 0.72 -0.75 4.49 4.53 2kl3A18 SER 123 HB2 0.02 0.06 -0.20 -0.04 3.95 3.78 2kl3A18 SER 123 HB3 0.06 0.02 0.02 -0.04 3.93 3.98 2kl3A18 ARG 124 H 0.02 0.11 0.01 -0.55 8.46 8.04 2kl3A18 ARG 124 HA 0.03 0.15 0.47 -0.75 4.34 4.24 2kl3A18 ARG 124 HB2 0.03 0.14 -0.09 -0.04 1.90 1.94 2kl3A18 ARG 124 HB3 0.02 -0.16 0.05 -0.04 1.80 1.67 2kl3A18 ARG 124 HG2 0.03 -0.04 -0.27 -0.04 1.67 1.35 2kl3A18 ARG 124 HG3 0.03 0.05 -0.01 -0.04 1.67 1.70 2kl3A18 ARG 124 HD2 0.02 0.03 -0.02 -0.04 3.22 3.22 2kl3A18 ARG 124 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 2kl3A18 LEU 125 H 0.01 0.08 0.09 -0.55 8.37 8.01 2kl3A18 LEU 125 HA 0.01 0.01 0.39 -0.75 4.35 4.01 2kl3A18 LEU 125 HB2 0.00 -0.09 -0.05 -0.04 1.64 1.45 2kl3A18 LEU 125 HB3 0.01 0.13 0.04 -0.04 1.64 1.78 2kl3A18 LEU 125 HG -0.02 -0.00 0.00 -0.04 1.64 1.58 2kl3A18 LEU 125 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.84 2kl3A18 LEU 125 HD23 -0.02 0.01 -0.24 -0.04 0.89 0.60 2kl3A18 GLU 126 H 0.03 0.08 0.08 -0.55 8.60 8.25 2kl3A18 GLU 126 HA 0.07 0.24 0.94 -0.75 4.29 4.78 2kl3A18 GLU 126 HB2 0.05 -0.04 -0.00 -0.04 2.09 2.06 2kl3A18 GLU 126 HB3 0.06 -0.01 -0.00 -0.04 1.99 1.99 2kl3A18 GLU 126 HG2 0.08 0.07 -0.00 -0.04 2.34 2.45 2kl3A18 GLU 126 HG3 0.07 -0.01 -0.02 -0.04 2.34 2.34 2kl3A18 HIS 127 H -0.01 0.22 -0.01 -0.55 8.41 8.06 2kl3A18 HIS 127 HA -0.07 0.10 0.67 -0.75 4.63 4.58 2kl3A18 HIS 127 HB2 -0.08 0.06 -0.27 -0.04 3.26 2.93 2kl3A18 HIS 127 HB3 -0.18 0.01 0.05 -0.04 3.20 3.04 2kl3A18 HIS 127 HD2 -0.15 -0.01 -0.03 -0.04 6.97 6.74 2kl3A18 HIS 127 HE1 -0.04 -0.00 -0.03 -0.04 7.75 7.63 2kl3A18 HIS 128 H -0.10 0.23 0.02 -0.55 8.41 8.01 2kl3A18 HIS 128 HA -0.17 0.13 0.64 -0.75 4.63 4.47 2kl3A18 HIS 128 HB2 -0.03 -0.03 0.05 -0.04 3.26 3.21 2kl3A18 HIS 128 HB3 -0.04 0.00 -0.00 -0.04 3.20 3.11 2kl3A18 HIS 128 HD2 -0.02 -0.02 0.06 -0.04 6.97 6.94 2kl3A18 HIS 128 HE1 0.02 0.01 -0.01 -0.04 7.75 7.74 2kl3A18 HIS 129 H -0.19 0.26 0.05 -0.55 8.41 7.97 2kl3A18 HIS 129 HA -0.08 0.02 0.53 -0.75 4.63 4.35 2kl3A18 HIS 129 HB2 -0.13 0.11 -0.10 -0.04 3.26 3.10 2kl3A18 HIS 129 HB3 -0.23 -0.01 -0.06 -0.04 3.20 2.85 2kl3A18 HIS 129 HD2 -0.16 0.00 -0.12 -0.04 6.97 6.65 2kl3A18 HIS 129 HE1 0.02 -0.05 -0.15 -0.04 7.75 7.53 2kl3A18 HIS 130 H -0.28 0.10 0.03 -0.55 8.41 7.72 2kl3A18 HIS 130 HA -0.32 0.22 0.90 -0.75 4.63 4.67 2kl3A18 HIS 130 HB2 -0.14 0.01 0.22 -0.04 3.26 3.30 2kl3A18 HIS 130 HB3 -0.06 0.05 0.16 -0.04 3.20 3.30 2kl3A18 HIS 130 HD2 -0.05 -0.00 -0.05 -0.04 6.97 6.82 2kl3A18 HIS 130 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 2kl3A18 HIS 131 H 0.01 0.22 0.18 -0.55 8.41 8.28 2kl3A18 HIS 131 HA -0.06 0.13 0.66 -0.75 4.63 4.61 2kl3A18 HIS 131 HB2 0.01 -0.00 -0.03 -0.04 3.26 3.20 2kl3A18 HIS 131 HB3 0.03 -0.04 0.03 -0.04 3.20 3.18 2kl3A18 HIS 131 HD2 0.04 -0.06 -0.16 -0.04 6.97 6.75 2kl3A18 HIS 131 HE1 0.04 -0.02 0.01 -0.04 7.75 7.73 2kl3A18 HIS 132 H 0.21 0.14 0.05 -0.55 8.41 8.25 2kl3A18 HIS 132 HA 0.05 0.15 0.30 -0.75 4.63 4.38 2kl3A18 HIS 132 HB2 0.05 0.12 -0.12 -0.04 3.26 3.27 2kl3A18 HIS 132 HB3 0.09 -0.00 -0.04 -0.04 3.20 3.20 2kl3A18 HIS 132 HD2 0.02 0.02 0.06 -0.04 6.97 7.03 2kl3A18 HIS 132 HE1 0.02 0.00 0.01 -0.04 7.75 7.74