============================================================================= 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 5.153 -13.652 7.154 -99.200 -91.000 TRP 16 1.040 -5.678 -17.311 7.119 -99.200 -91.000 TRP6 16 1.020 -6.239 -19.500 7.788 -99.200 -91.000 PHE 21 1.000 -6.241 -5.133 5.100 -99.200 -91.000 TYR 32 0.840 -3.153 -0.652 -9.376 -99.200 -91.000 HIS 36 0.900 -2.841 -4.655 -9.140 -99.200 -91.000 TYR 63 0.840 -1.385 -2.078 7.335 -99.200 -91.000 TYR 65 0.840 1.726 -2.556 -2.526 -99.200 -91.000 PHE 84 1.000 -5.612 10.434 3.674 -99.200 -91.000 HIS 86 0.900 -7.386 5.080 12.227 -99.200 -91.000 TRP 97 1.040 0.677 -9.901 -1.442 -99.200 -91.000 TRP6 97 1.020 -0.529 -9.342 0.502 -99.200 -91.000 TYR 119 0.840 19.808 -4.855 -6.461 -99.200 -91.000 HIS 127 0.900 15.045 9.663 13.343 -99.200 -91.000 HIS 128 0.900 16.235 2.872 14.286 -99.200 -91.000 HIS 129 0.900 10.909 3.570 18.648 -99.200 -91.000 HIS 130 0.900 9.261 10.127 14.270 -99.200 -91.000 HIS 131 0.900 7.888 11.122 21.755 -99.200 -91.000 HIS 132 0.900 4.137 4.494 22.539 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl3A4 MET 1 HA 0.12 -0.05 0.13 -0.75 4.52 3.97 2kl3A4 MET 1 HB2 0.09 -0.02 -0.03 -0.04 2.15 2.15 2kl3A4 MET 1 HB3 0.00 -0.06 -0.05 -0.04 2.03 1.88 2kl3A4 MET 1 HG2 -0.15 0.18 -0.30 -0.04 2.63 2.31 2kl3A4 MET 1 HG3 0.16 -0.05 -0.12 -0.04 2.56 2.50 2kl3A4 MET 1 HE3 -0.09 -0.02 -0.23 -0.04 2.10 1.72 2kl3A4 GLU 2 H 0.00 0.11 -0.00 -0.55 8.60 8.17 2kl3A4 GLU 2 HA 0.00 0.01 0.34 -0.75 4.29 3.89 2kl3A4 GLU 2 HB2 0.05 0.24 -0.16 -0.04 2.09 2.18 2kl3A4 GLU 2 HB3 0.02 -0.09 0.05 -0.04 1.99 1.93 2kl3A4 GLU 2 HG2 0.01 -0.04 -0.06 -0.04 2.34 2.21 2kl3A4 GLU 2 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 2kl3A4 PRO 3 HA -0.04 0.15 0.45 -0.51 4.44 4.49 2kl3A4 PRO 3 HB2 0.03 -0.06 0.11 -0.04 2.28 2.33 2kl3A4 PRO 3 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2kl3A4 PRO 3 HG2 0.05 0.01 0.10 -0.04 2.03 2.14 2kl3A4 PRO 3 HG3 0.03 0.11 0.10 -0.04 2.03 2.22 2kl3A4 PRO 3 HD2 0.02 0.07 0.20 -0.04 3.68 3.94 2kl3A4 PRO 3 HD3 0.01 0.12 0.21 -0.04 3.65 3.95 2kl3A4 GLN 4 H 0.03 0.15 -0.01 -0.55 8.47 8.10 2kl3A4 GLN 4 HA 0.05 0.19 0.93 -0.75 4.36 4.78 2kl3A4 GLN 4 HB2 0.04 0.00 0.08 -0.04 2.15 2.23 2kl3A4 GLN 4 HB3 0.04 -0.07 -0.06 -0.04 2.02 1.89 2kl3A4 GLN 4 HG2 0.03 0.04 -0.21 -0.04 2.40 2.23 2kl3A4 GLN 4 HG3 0.04 -0.02 -0.11 -0.04 2.39 2.26 2kl3A4 GLN 4 HE21 0.03 -0.03 -0.09 -0.04 6.97 6.84 2kl3A4 GLN 4 HE22 0.03 -0.03 -0.06 -0.04 7.69 7.59 2kl3A4 SER 5 H 0.14 0.54 0.29 -0.55 8.46 8.88 2kl3A4 SER 5 HA 0.05 0.15 0.95 -0.75 4.49 4.88 2kl3A4 SER 5 HB2 0.19 0.21 -0.08 -0.04 3.95 4.24 2kl3A4 SER 5 HB3 0.23 0.03 0.07 -0.04 3.93 4.21 2kl3A4 ASP 6 H -0.01 0.19 0.15 -0.55 8.40 8.18 2kl3A4 ASP 6 HA -0.05 0.08 0.62 -0.75 4.63 4.53 2kl3A4 ASP 6 HB2 -0.09 0.10 0.11 -0.04 2.71 2.79 2kl3A4 ASP 6 HB3 -0.15 -0.02 0.10 -0.04 2.70 2.58 2kl3A4 ALA 7 H -0.11 0.23 0.18 -0.55 8.40 8.15 2kl3A4 ALA 7 HA 0.16 0.10 0.29 -0.75 4.34 4.14 2kl3A4 ALA 7 HB3 0.07 0.05 -0.03 -0.04 1.41 1.46 2kl3A4 HIS 8 H -0.44 0.10 -0.11 -0.55 8.41 7.41 2kl3A4 HIS 8 HA -0.23 0.14 0.40 -0.75 4.63 4.19 2kl3A4 HIS 8 HB2 -0.12 0.08 0.02 -0.04 3.26 3.21 2kl3A4 HIS 8 HB3 -0.14 0.09 0.04 -0.04 3.20 3.15 2kl3A4 HIS 8 HD2 -0.06 0.03 -0.18 -0.04 6.97 6.71 2kl3A4 HIS 8 HE1 -0.04 0.04 -0.01 -0.04 7.75 7.69 2kl3A4 VAL 9 H -0.03 0.01 -0.39 -0.55 8.24 7.28 2kl3A4 VAL 9 HA 0.04 0.10 0.48 -0.75 4.13 3.99 2kl3A4 VAL 9 HB -0.02 0.11 0.07 -0.04 2.12 2.24 2kl3A4 VAL 9 HG13 -0.02 0.03 -0.07 -0.04 0.97 0.88 2kl3A4 VAL 9 HG23 0.05 -0.02 0.04 -0.04 0.95 0.98 2kl3A4 LEU 10 H -0.02 0.37 -0.26 -0.55 8.37 7.92 2kl3A4 LEU 10 HA -0.23 0.12 0.47 -0.75 4.35 3.95 2kl3A4 LEU 10 HB2 -0.22 0.02 -0.02 -0.04 1.64 1.38 2kl3A4 LEU 10 HB3 0.25 0.08 0.04 -0.04 1.64 1.97 2kl3A4 LEU 10 HG -0.01 0.01 -0.20 -0.04 1.64 1.40 2kl3A4 LEU 10 HD13 -1.34 0.01 -0.10 -0.04 0.93 -0.54 2kl3A4 LEU 10 HD23 -0.20 -0.01 -0.16 -0.04 0.89 0.47 2kl3A4 LYS 11 H 0.00 0.52 -0.01 -0.55 8.42 8.38 2kl3A4 LYS 11 HA -0.03 0.06 0.40 -0.75 4.32 4.00 2kl3A4 LYS 11 HB2 -1.23 0.00 0.07 -0.04 1.87 0.67 2kl3A4 LYS 11 HB3 -0.28 -0.01 0.17 -0.04 1.79 1.62 2kl3A4 LYS 11 HG2 -0.17 -0.01 -0.20 -0.04 1.46 1.04 2kl3A4 LYS 11 HG3 -0.68 -0.01 0.07 -0.04 1.46 0.80 2kl3A4 LYS 11 HD2 -0.62 -0.03 -0.20 -0.04 1.69 0.80 2kl3A4 LYS 11 HD3 -0.25 -0.06 -0.10 -0.04 1.68 1.23 2kl3A4 LYS 11 HE2 -0.07 -0.09 -0.07 -0.04 2.99 2.73 2kl3A4 LYS 11 HE3 -0.22 0.03 0.00 -0.04 2.99 2.76 2kl3A4 SER 12 H 0.01 0.53 -0.29 -0.55 8.46 8.17 2kl3A4 SER 12 HA 0.35 0.05 0.44 -0.75 4.49 4.58 2kl3A4 SER 12 HB2 -0.03 0.07 0.10 -0.04 3.95 4.05 2kl3A4 SER 12 HB3 -0.16 -0.03 0.03 -0.04 3.93 3.73 2kl3A4 ARG 13 H 0.05 0.36 -0.25 -0.55 8.46 8.07 2kl3A4 ARG 13 HA 0.13 -0.01 0.51 -0.75 4.34 4.20 2kl3A4 ARG 13 HB2 -0.03 0.01 0.14 -0.04 1.90 1.99 2kl3A4 ARG 13 HB3 -0.09 0.07 0.22 -0.04 1.80 1.96 2kl3A4 ARG 13 HG2 0.06 0.06 -0.27 -0.04 1.67 1.48 2kl3A4 ARG 13 HG3 0.06 -0.07 0.08 -0.04 1.67 1.70 2kl3A4 ARG 13 HD2 -0.73 -0.04 -0.06 -0.04 3.22 2.35 2kl3A4 ARG 13 HD3 -0.26 0.00 -0.04 -0.04 3.22 2.88 2kl3A4 LEU 14 H 0.24 0.37 -0.50 -0.55 8.37 7.93 2kl3A4 LEU 14 HA 0.39 0.03 0.37 -0.75 4.35 4.39 2kl3A4 LEU 14 HB2 0.52 0.09 0.07 -0.04 1.64 2.28 2kl3A4 LEU 14 HB3 0.29 0.05 0.13 -0.04 1.64 2.07 2kl3A4 LEU 14 HG 0.23 -0.03 -0.03 -0.04 1.64 1.77 2kl3A4 LEU 14 HD13 0.39 -0.00 -0.03 -0.04 0.93 1.24 2kl3A4 LEU 14 HD23 0.09 0.00 -0.10 -0.04 0.89 0.83 2kl3A4 GLU 15 H 0.19 0.53 0.06 -0.55 8.60 8.84 2kl3A4 GLU 15 HA -0.02 0.05 0.35 -0.75 4.29 3.92 2kl3A4 GLU 15 HB2 0.14 -0.06 0.16 -0.04 2.09 2.29 2kl3A4 GLU 15 HB3 -0.25 -0.03 0.03 -0.04 1.99 1.70 2kl3A4 GLU 15 HG2 0.01 -0.03 0.05 -0.04 2.34 2.32 2kl3A4 GLU 15 HG3 0.09 0.21 0.18 -0.04 2.34 2.78 2kl3A4 TRP 16 H 0.41 0.38 0.05 -0.55 7.97 8.26 2kl3A4 TRP 16 HA 0.01 0.07 0.53 -0.75 4.62 4.48 2kl3A4 TRP 16 HB2 0.01 0.11 0.10 -0.04 3.23 3.40 2kl3A4 TRP 16 HB3 0.00 -0.06 0.02 -0.04 3.23 3.15 2kl3A4 TRP 16 HD1 -0.02 0.00 0.18 -0.04 7.22 7.34 2kl3A4 TRP 16 HE1 -0.05 -0.00 -0.01 -0.04 10.20 10.10 2kl3A4 TRP 16 HE3 -0.01 0.02 0.01 -0.04 7.59 7.58 2kl3A4 TRP 16 HZ2 -0.03 -0.01 -0.01 -0.04 7.44 7.35 2kl3A4 TRP 16 HZ3 -0.01 -0.02 -0.00 -0.04 7.13 7.05 2kl3A4 TRP 16 HH2 -0.02 -0.02 -0.01 -0.04 7.19 7.10 2kl3A4 GLY 17 H 0.26 0.24 -0.09 -0.55 8.43 8.30 2kl3A4 GLY 17 HA2 0.15 -0.01 0.42 -0.51 4.01 4.06 2kl3A4 GLY 17 HA3 0.16 -0.07 0.46 -0.51 4.01 4.04 2kl3A4 GLU 18 H 0.21 0.43 0.20 -0.55 8.60 8.90 2kl3A4 GLU 18 HA 0.08 0.20 0.61 -0.75 4.29 4.42 2kl3A4 GLU 18 HB2 0.08 0.15 -0.15 -0.04 2.09 2.13 2kl3A4 GLU 18 HB3 0.13 -0.09 0.04 -0.04 1.99 2.02 2kl3A4 GLU 18 HG2 0.06 -0.20 -0.20 -0.04 2.34 1.96 2kl3A4 GLU 18 HG3 0.04 0.08 0.03 -0.04 2.34 2.45 2kl3A4 PRO 19 HA -0.52 0.07 0.43 -0.51 4.44 3.91 2kl3A4 PRO 19 HB2 -0.14 -0.01 0.20 -0.04 2.28 2.29 2kl3A4 PRO 19 HB3 -0.20 0.02 0.16 -0.04 2.02 1.96 2kl3A4 PRO 19 HG2 -0.04 -0.02 0.07 -0.04 2.03 2.01 2kl3A4 PRO 19 HG3 -0.01 0.22 0.09 -0.04 2.03 2.29 2kl3A4 PRO 19 HD2 -0.01 0.05 0.11 -0.04 3.68 3.79 2kl3A4 PRO 19 HD3 0.03 0.26 0.15 -0.04 3.65 4.05 2kl3A4 ALA 20 H 0.06 0.41 -0.69 -0.55 8.40 7.63 2kl3A4 ALA 20 HA -0.03 0.11 0.46 -0.75 4.34 4.13 2kl3A4 ALA 20 HB3 0.07 -0.01 0.04 -0.04 1.41 1.48 2kl3A4 PHE 21 H -0.31 0.05 -0.45 -0.55 8.34 7.08 2kl3A4 PHE 21 HA 0.09 0.20 0.90 -0.75 4.62 5.05 2kl3A4 PHE 21 HB2 0.22 0.03 -0.06 -0.04 3.15 3.30 2kl3A4 PHE 21 HB3 0.15 -0.02 -0.05 -0.04 3.06 3.11 2kl3A4 PHE 21 HD2 0.07 0.00 -0.20 -0.04 7.28 7.12 2kl3A4 PHE 21 HE2 0.01 0.04 -0.25 -0.04 7.38 7.14 2kl3A4 PHE 21 HZ 0.07 -0.00 -0.14 -0.04 7.32 7.21 2kl3A4 THR 22 H 0.26 0.79 0.27 -0.55 8.28 9.05 2kl3A4 THR 22 HA 0.03 0.21 0.90 -0.75 4.39 4.77 2kl3A4 THR 22 HB 0.08 -0.03 0.01 -0.04 4.32 4.34 2kl3A4 THR 22 HG23 0.03 -0.01 -0.18 -0.04 1.22 1.02 2kl3A4 ILE 23 H 0.08 0.28 0.08 -0.55 8.25 8.15 2kl3A4 ILE 23 HA 0.21 0.26 0.84 -0.75 4.18 4.74 2kl3A4 ILE 23 HB 0.06 0.00 -0.04 -0.04 1.89 1.87 2kl3A4 ILE 23 HG12 0.22 -0.01 -0.17 -0.04 1.49 1.48 2kl3A4 ILE 23 HG13 0.29 0.08 -0.19 -0.04 1.21 1.35 2kl3A4 ILE 23 HG23 0.05 -0.03 -0.22 -0.04 0.93 0.68 2kl3A4 ILE 23 HD13 -0.07 0.00 -0.18 -0.04 0.88 0.59 2kl3A4 LEU 24 H 0.13 0.82 0.42 -0.55 8.37 9.19 2kl3A4 LEU 24 HA 0.01 0.10 0.98 -0.75 4.35 4.68 2kl3A4 LEU 24 HB2 -0.03 -0.04 0.07 -0.04 1.64 1.60 2kl3A4 LEU 24 HB3 -0.07 0.01 -0.07 -0.04 1.64 1.47 2kl3A4 LEU 24 HG -0.02 0.11 -0.18 -0.04 1.64 1.51 2kl3A4 LEU 24 HD13 -0.17 0.00 -0.11 -0.04 0.93 0.61 2kl3A4 LEU 24 HD23 -0.04 0.03 -0.25 -0.04 0.89 0.59 2kl3A4 ASP 25 H -0.07 0.52 0.23 -0.55 8.40 8.54 2kl3A4 ASP 25 HA -0.51 0.12 0.82 -0.75 4.63 4.31 2kl3A4 ASP 25 HB2 0.14 0.08 0.03 -0.04 2.71 2.92 2kl3A4 ASP 25 HB3 -0.11 -0.01 0.22 -0.04 2.70 2.75 2kl3A4 VAL 26 H -0.31 0.50 0.26 -0.55 8.24 8.14 2kl3A4 VAL 26 HA -0.12 0.35 0.65 -0.75 4.13 4.25 2kl3A4 VAL 26 HB -0.08 -0.07 0.16 -0.04 2.12 2.09 2kl3A4 VAL 26 HG13 -0.09 0.07 -0.16 -0.04 0.97 0.75 2kl3A4 VAL 26 HG23 -0.10 0.03 -0.24 -0.04 0.95 0.60 2kl3A4 ARG 27 H -0.21 0.17 -0.22 -0.55 8.46 7.65 2kl3A4 ARG 27 HA -0.07 -0.06 0.50 -0.75 4.34 3.95 2kl3A4 ARG 27 HB2 -0.07 0.02 0.09 -0.04 1.90 1.89 2kl3A4 ARG 27 HB3 -0.04 0.04 0.02 -0.04 1.80 1.77 2kl3A4 ARG 27 HG2 -0.08 -0.18 -0.14 -0.04 1.67 1.22 2kl3A4 ARG 27 HG3 -0.28 0.09 0.03 -0.04 1.67 1.46 2kl3A4 ARG 27 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.15 2kl3A4 ARG 27 HD3 -0.04 -0.02 -0.13 -0.04 3.22 2.99 2kl3A4 ASP 28 H -0.04 0.27 -0.02 -0.55 8.40 8.06 2kl3A4 ASP 28 HA -0.03 0.09 0.50 -0.75 4.63 4.44 2kl3A4 ASP 28 HB2 -0.01 0.29 -0.12 -0.04 2.71 2.83 2kl3A4 ASP 28 HB3 0.01 -0.15 -0.06 -0.04 2.70 2.46 2kl3A4 ARG 29 H -0.02 0.21 0.14 -0.55 8.46 8.23 2kl3A4 ARG 29 HA -0.03 0.15 0.40 -0.75 4.34 4.11 2kl3A4 ARG 29 HB2 -0.03 0.05 0.13 -0.04 1.90 2.01 2kl3A4 ARG 29 HB3 -0.01 -0.04 0.15 -0.04 1.80 1.86 2kl3A4 ARG 29 HG2 -0.01 0.06 -0.00 -0.04 1.67 1.68 2kl3A4 ARG 29 HG3 0.02 0.00 -0.19 -0.04 1.67 1.45 2kl3A4 ARG 29 HD2 -0.07 -0.06 0.07 -0.04 3.22 3.13 2kl3A4 ARG 29 HD3 -0.06 0.06 0.02 -0.04 3.22 3.20 2kl3A4 SER 30 H 0.02 0.07 -0.09 -0.55 8.46 7.91 2kl3A4 SER 30 HA 0.05 0.18 0.50 -0.75 4.49 4.46 2kl3A4 SER 30 HB2 0.02 0.08 0.08 -0.04 3.95 4.09 2kl3A4 SER 30 HB3 0.02 -0.07 0.09 -0.04 3.93 3.93 2kl3A4 THR 31 H 0.03 -0.00 -0.19 -0.55 8.28 7.57 2kl3A4 THR 31 HA 0.03 0.07 0.33 -0.75 4.39 4.08 2kl3A4 THR 31 HB 0.02 -0.07 -0.00 -0.04 4.32 4.23 2kl3A4 THR 31 HG23 0.02 0.03 -0.01 -0.04 1.22 1.23 2kl3A4 TYR 32 H 0.12 0.43 -0.46 -0.55 8.29 7.84 2kl3A4 TYR 32 HA 0.01 0.06 0.41 -0.75 4.56 4.28 2kl3A4 TYR 32 HB2 -0.10 -0.09 0.03 -0.04 3.06 2.86 2kl3A4 TYR 32 HB3 -0.07 0.20 0.12 -0.04 2.98 3.19 2kl3A4 TYR 32 HD2 -0.14 -0.03 -0.13 -0.04 7.15 6.81 2kl3A4 TYR 32 HE2 -0.24 0.05 -0.27 -0.04 6.85 6.35 2kl3A4 ASN 33 H 0.13 0.32 -0.12 -0.55 8.53 8.32 2kl3A4 ASN 33 HA -0.06 0.05 0.41 -0.75 4.76 4.40 2kl3A4 ASN 33 HB2 0.05 0.06 0.22 -0.04 2.88 3.17 2kl3A4 ASN 33 HB3 0.04 -0.05 0.06 -0.04 2.79 2.80 2kl3A4 ASN 33 HD21 0.05 -0.08 0.03 -0.04 7.03 7.00 2kl3A4 ASN 33 HD22 0.07 -0.02 -0.01 -0.04 7.74 7.74 2kl3A4 ASP 34 H 0.03 0.64 -0.08 -0.55 8.40 8.45 2kl3A4 ASP 34 HA 0.01 -0.11 0.43 -0.75 4.63 4.21 2kl3A4 ASP 34 HB2 0.03 0.08 0.14 -0.04 2.71 2.91 2kl3A4 ASP 34 HB3 0.02 -0.02 0.03 -0.04 2.70 2.68 2kl3A4 GLY 35 H 0.03 0.58 -0.08 -0.55 8.43 8.42 2kl3A4 GLY 35 HA2 -0.06 0.21 0.65 -0.51 4.01 4.30 2kl3A4 GLY 35 HA3 -0.00 -0.06 0.41 -0.51 4.01 3.85 2kl3A4 HIS 36 H -0.26 0.70 0.21 -0.55 8.41 8.52 2kl3A4 HIS 36 HA 0.06 -0.01 0.72 -0.75 4.63 4.65 2kl3A4 HIS 36 HB2 0.05 -0.09 0.01 -0.04 3.26 3.20 2kl3A4 HIS 36 HB3 -0.20 0.13 -0.23 -0.04 3.20 2.86 2kl3A4 HIS 36 HD2 -0.06 0.29 -0.26 -0.04 6.97 6.90 2kl3A4 HIS 36 HE1 -0.31 -0.05 -0.12 -0.04 7.75 7.23 2kl3A4 ILE 37 H 0.07 0.04 0.09 -0.55 8.25 7.90 2kl3A4 ILE 37 HA -0.39 0.15 0.50 -0.75 4.18 3.69 2kl3A4 ILE 37 HB -0.54 -0.08 0.02 -0.04 1.89 1.24 2kl3A4 ILE 37 HG12 -1.96 0.09 -0.04 -0.04 1.49 -0.46 2kl3A4 ILE 37 HG13 -0.95 -0.13 0.02 -0.04 1.21 0.11 2kl3A4 ILE 37 HG23 -0.99 0.06 -0.22 -0.04 0.93 -0.27 2kl3A4 ILE 37 HD13 -1.63 -0.00 -0.12 -0.04 0.88 -0.91 2kl3A4 MET 38 H -0.00 0.51 0.23 -0.55 8.47 8.66 2kl3A4 MET 38 HA 0.00 -0.03 0.33 -0.75 4.52 4.07 2kl3A4 MET 38 HB2 0.02 0.02 -0.23 -0.04 2.15 1.91 2kl3A4 MET 38 HB3 0.11 0.05 0.03 -0.04 2.03 2.18 2kl3A4 MET 38 HG2 0.04 0.03 -0.23 -0.04 2.63 2.43 2kl3A4 MET 38 HG3 0.03 -0.05 -0.09 -0.04 2.56 2.41 2kl3A4 MET 38 HE3 0.06 -0.01 -0.04 -0.04 2.10 2.07 2kl3A4 GLY 39 H 0.12 0.14 0.19 -0.55 8.43 8.34 2kl3A4 GLY 39 HA2 0.04 0.00 0.31 -0.51 4.01 3.86 2kl3A4 GLY 39 HA3 0.01 0.21 0.82 -0.51 4.01 4.54 2kl3A4 ALA 40 H 0.14 0.44 -0.04 -0.55 8.40 8.39 2kl3A4 ALA 40 HA 0.09 0.17 0.47 -0.75 4.34 4.32 2kl3A4 ALA 40 HB3 0.26 -0.05 -0.05 -0.04 1.41 1.52 2kl3A4 MET 41 H 0.05 0.57 0.36 -0.55 8.47 8.91 2kl3A4 MET 41 HA -0.07 0.16 0.63 -0.75 4.52 4.48 2kl3A4 MET 41 HB2 -0.06 -0.09 0.08 -0.04 2.15 2.05 2kl3A4 MET 41 HB3 -0.09 -0.00 -0.05 -0.04 2.03 1.85 2kl3A4 MET 41 HG2 0.01 0.11 0.02 -0.04 2.63 2.73 2kl3A4 MET 41 HG3 -0.01 -0.02 -0.07 -0.04 2.56 2.42 2kl3A4 MET 41 HE3 -0.03 -0.01 -0.06 -0.04 2.10 1.95 2kl3A4 ALA 42 H -0.35 0.22 0.08 -0.55 8.40 7.80 2kl3A4 ALA 42 HA -0.96 0.06 0.57 -0.75 4.34 3.26 2kl3A4 ALA 42 HB3 -0.65 0.01 0.13 -0.04 1.41 0.86 2kl3A4 MET 43 H -0.26 0.37 0.05 -0.55 8.47 8.08 2kl3A4 MET 43 HA -0.13 0.21 0.73 -0.75 4.52 4.57 2kl3A4 MET 43 HB2 -0.12 -0.07 -0.06 -0.04 2.15 1.86 2kl3A4 MET 43 HB3 -0.10 -0.03 -0.07 -0.04 2.03 1.79 2kl3A4 MET 43 HG2 -0.08 0.03 -0.17 -0.04 2.63 2.36 2kl3A4 MET 43 HG3 -0.12 -0.03 -0.66 -0.04 2.56 1.70 2kl3A4 MET 43 HE3 -0.04 0.03 -0.25 -0.04 2.10 1.81 2kl3A4 PRO 44 HA -0.09 0.05 0.17 -0.51 4.44 4.06 2kl3A4 PRO 44 HB2 -0.05 -0.06 0.01 -0.04 2.28 2.14 2kl3A4 PRO 44 HB3 -0.05 -0.17 0.01 -0.04 2.02 1.76 2kl3A4 PRO 44 HG2 -0.06 0.09 0.03 -0.04 2.03 2.05 2kl3A4 PRO 44 HG3 -0.09 0.00 -0.09 -0.04 2.03 1.81 2kl3A4 PRO 44 HD2 -0.08 0.10 0.02 -0.04 3.68 3.67 2kl3A4 PRO 44 HD3 -0.14 0.32 -0.35 -0.04 3.65 3.43 2kl3A4 ILE 45 H -0.07 0.36 0.09 -0.55 8.25 8.08 2kl3A4 ILE 45 HA -0.06 0.08 0.25 -0.75 4.18 3.70 2kl3A4 ILE 45 HB -0.06 0.26 0.31 -0.04 1.89 2.36 2kl3A4 ILE 45 HG12 -0.03 0.03 -0.10 -0.04 1.49 1.34 2kl3A4 ILE 45 HG13 -0.04 -0.02 0.11 -0.04 1.21 1.21 2kl3A4 ILE 45 HG23 -0.03 -0.01 0.08 -0.04 0.93 0.93 2kl3A4 ILE 45 HD13 -0.03 -0.02 0.06 -0.04 0.88 0.85 2kl3A4 GLU 46 H -0.04 0.03 -0.25 -0.55 8.60 7.80 2kl3A4 GLU 46 HA -0.02 0.14 0.56 -0.75 4.29 4.22 2kl3A4 GLU 46 HB2 -0.02 0.07 0.05 -0.04 2.09 2.15 2kl3A4 GLU 46 HB3 -0.02 -0.00 0.09 -0.04 1.99 2.01 2kl3A4 GLU 46 HG2 -0.03 -0.14 -0.01 -0.04 2.34 2.12 2kl3A4 GLU 46 HG3 -0.02 0.09 -0.14 -0.04 2.34 2.22 2kl3A4 ASP 47 H -0.04 0.28 -0.12 -0.55 8.40 7.97 2kl3A4 ASP 47 HA -0.02 0.14 0.63 -0.75 4.63 4.63 2kl3A4 ASP 47 HB2 -0.04 -0.09 0.04 -0.04 2.71 2.58 2kl3A4 ASP 47 HB3 -0.05 0.05 0.01 -0.04 2.70 2.67 2kl3A4 LEU 48 H -0.05 0.25 -0.51 -0.55 8.37 7.52 2kl3A4 LEU 48 HA -0.07 -0.01 0.02 -0.75 4.35 3.53 2kl3A4 LEU 48 HB2 -0.07 -0.01 -0.29 -0.04 1.64 1.23 2kl3A4 LEU 48 HB3 -0.05 0.10 0.02 -0.04 1.64 1.67 2kl3A4 LEU 48 HG -0.12 0.02 -0.37 -0.04 1.64 1.13 2kl3A4 LEU 48 HD13 -0.12 0.01 -0.14 -0.04 0.93 0.64 2kl3A4 LEU 48 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 2kl3A4 VAL 49 H -0.02 0.19 -0.22 -0.55 8.24 7.64 2kl3A4 VAL 49 HA 0.04 0.08 0.24 -0.75 4.13 3.74 2kl3A4 VAL 49 HB 0.02 -0.05 0.04 -0.04 2.12 2.09 2kl3A4 VAL 49 HG13 0.07 0.03 -0.11 -0.04 0.97 0.92 2kl3A4 VAL 49 HG23 0.01 0.02 -0.04 -0.04 0.95 0.91 2kl3A4 ASP 50 H 0.01 0.09 -0.23 -0.55 8.40 7.72 2kl3A4 ASP 50 HA 0.03 0.09 0.38 -0.75 4.63 4.37 2kl3A4 ASP 50 HB2 -0.00 0.03 0.08 -0.04 2.71 2.78 2kl3A4 ASP 50 HB3 0.00 0.03 -0.01 -0.04 2.70 2.69 2kl3A4 ARG 51 H -0.01 0.53 -0.11 -0.55 8.46 8.32 2kl3A4 ARG 51 HA -0.01 0.02 0.34 -0.75 4.34 3.93 2kl3A4 ARG 51 HB2 -0.05 0.03 0.06 -0.04 1.90 1.91 2kl3A4 ARG 51 HB3 -0.05 -0.02 -0.07 -0.04 1.80 1.61 2kl3A4 ARG 51 HG2 -0.04 0.05 0.07 -0.04 1.67 1.71 2kl3A4 ARG 51 HG3 -0.07 -0.13 -0.05 -0.04 1.67 1.38 2kl3A4 ARG 51 HD2 -0.07 0.08 0.05 -0.04 3.22 3.25 2kl3A4 ARG 51 HD3 -0.04 0.03 0.03 -0.04 3.22 3.19 2kl3A4 ALA 52 H -0.00 0.72 -0.11 -0.55 8.40 8.45 2kl3A4 ALA 52 HA 0.03 -0.04 0.36 -0.75 4.34 3.93 2kl3A4 ALA 52 HB3 -0.18 -0.00 0.02 -0.04 1.41 1.20 2kl3A4 SER 53 H 0.22 0.58 0.01 -0.55 8.46 8.71 2kl3A4 SER 53 HA 0.17 0.08 0.28 -0.75 4.49 4.27 2kl3A4 SER 53 HB2 0.21 -0.02 0.14 -0.04 3.95 4.24 2kl3A4 SER 53 HB3 0.08 0.01 0.08 -0.04 3.93 4.06 2kl3A4 SER 54 H 0.07 0.33 -0.51 -0.55 8.46 7.80 2kl3A4 SER 54 HA 0.02 0.07 0.63 -0.75 4.49 4.45 2kl3A4 SER 54 HB2 0.02 -0.08 0.08 -0.04 3.95 3.92 2kl3A4 SER 54 HB3 0.02 0.12 0.07 -0.04 3.93 4.09 2kl3A4 SER 55 H 0.07 0.40 -0.41 -0.55 8.46 7.98 2kl3A4 SER 55 HA 0.02 0.09 0.88 -0.75 4.49 4.72 2kl3A4 SER 55 HB2 0.03 -0.04 0.15 -0.04 3.95 4.05 2kl3A4 SER 55 HB3 0.01 -0.11 0.00 -0.04 3.93 3.79 2kl3A4 LEU 56 H 0.11 0.40 0.31 -0.55 8.37 8.64 2kl3A4 LEU 56 HA 0.07 0.01 0.58 -0.75 4.35 4.26 2kl3A4 LEU 56 HB2 0.29 0.04 0.04 -0.04 1.64 1.97 2kl3A4 LEU 56 HB3 0.20 0.02 0.07 -0.04 1.64 1.89 2kl3A4 LEU 56 HG 0.04 -0.03 0.01 -0.04 1.64 1.62 2kl3A4 LEU 56 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.77 2kl3A4 LEU 56 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 2kl3A4 GLU 57 H 0.08 0.04 0.14 -0.55 8.60 8.32 2kl3A4 GLU 57 HA -0.04 0.29 0.80 -0.75 4.29 4.58 2kl3A4 GLU 57 HB2 0.01 -0.00 0.08 -0.04 2.09 2.14 2kl3A4 GLU 57 HB3 -0.03 -0.25 0.15 -0.04 1.99 1.82 2kl3A4 GLU 57 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.30 2kl3A4 GLU 57 HG3 -0.02 0.11 0.02 -0.04 2.34 2.41 2kl3A4 LYS 58 H -0.11 0.16 0.16 -0.55 8.42 8.07 2kl3A4 LYS 58 HA -0.29 0.19 0.45 -0.75 4.32 3.93 2kl3A4 LYS 58 HB2 -0.11 -0.03 0.08 -0.04 1.87 1.77 2kl3A4 LYS 58 HB3 -0.14 0.14 -0.03 -0.04 1.79 1.72 2kl3A4 LYS 58 HG2 -0.31 -0.04 -0.00 -0.04 1.46 1.07 2kl3A4 LYS 58 HG3 -0.23 0.05 -0.04 -0.04 1.46 1.21 2kl3A4 LYS 58 HD2 -0.55 -0.09 -0.45 -0.04 1.69 0.56 2kl3A4 LYS 58 HD3 -1.64 -0.04 -0.28 -0.04 1.68 -0.32 2kl3A4 LYS 58 HE2 -0.81 0.01 -0.06 -0.04 2.99 2.09 2kl3A4 LYS 58 HE3 -0.54 0.03 -0.05 -0.04 2.99 2.39 2kl3A4 SER 59 H -0.03 0.03 -0.01 -0.55 8.46 7.90 2kl3A4 SER 59 HA 0.00 0.13 0.65 -0.75 4.49 4.52 2kl3A4 SER 59 HB2 -0.07 -0.01 0.02 -0.04 3.95 3.85 2kl3A4 SER 59 HB3 -0.16 0.05 0.12 -0.04 3.93 3.89 2kl3A4 ARG 60 H 0.04 0.03 -0.64 -0.55 8.46 7.33 2kl3A4 ARG 60 HA -0.03 0.03 0.41 -0.75 4.34 4.01 2kl3A4 ARG 60 HB2 0.06 -0.15 0.05 -0.04 1.90 1.82 2kl3A4 ARG 60 HB3 0.15 0.20 0.02 -0.04 1.80 2.12 2kl3A4 ARG 60 HG2 0.07 -0.04 -0.07 -0.04 1.67 1.59 2kl3A4 ARG 60 HG3 0.08 0.05 -0.44 -0.04 1.67 1.33 2kl3A4 ARG 60 HD2 0.05 0.06 -0.09 -0.04 3.22 3.20 2kl3A4 ARG 60 HD3 0.04 -0.04 0.07 -0.04 3.22 3.25 2kl3A4 ASP 61 H 0.03 0.14 0.18 -0.55 8.40 8.20 2kl3A4 ASP 61 HA 0.18 0.09 0.50 -0.75 4.63 4.65 2kl3A4 ASP 61 HB2 0.20 0.00 0.24 -0.04 2.71 3.11 2kl3A4 ASP 61 HB3 0.22 0.01 0.01 -0.04 2.70 2.90 2kl3A4 ILE 62 H 0.09 0.64 0.29 -0.55 8.25 8.73 2kl3A4 ILE 62 HA 0.13 0.21 0.81 -0.75 4.18 4.58 2kl3A4 ILE 62 HB -0.02 0.12 0.26 -0.04 1.89 2.21 2kl3A4 ILE 62 HG12 0.03 -0.07 -0.16 -0.04 1.49 1.25 2kl3A4 ILE 62 HG13 0.09 0.29 -0.22 -0.04 1.21 1.33 2kl3A4 ILE 62 HG23 -0.06 -0.04 -0.17 -0.04 0.93 0.63 2kl3A4 ILE 62 HD13 -0.15 -0.03 -0.08 -0.04 0.88 0.59 2kl3A4 TYR 63 H 0.24 0.69 0.29 -0.55 8.29 8.96 2kl3A4 TYR 63 HA 0.03 0.25 0.81 -0.75 4.56 4.90 2kl3A4 TYR 63 HB2 0.10 0.01 -0.10 -0.04 3.06 3.03 2kl3A4 TYR 63 HB3 0.03 -0.09 -0.21 -0.04 2.98 2.67 2kl3A4 TYR 63 HD2 -0.01 -0.05 -0.36 -0.04 7.15 6.69 2kl3A4 TYR 63 HE2 -0.07 -0.00 -0.13 -0.04 6.85 6.61 2kl3A4 VAL 64 H 0.08 0.54 0.30 -0.55 8.24 8.61 2kl3A4 VAL 64 HA 0.10 0.20 0.99 -0.75 4.13 4.67 2kl3A4 VAL 64 HB 0.01 0.05 0.16 -0.04 2.12 2.30 2kl3A4 VAL 64 HG13 -0.02 -0.06 -0.12 -0.04 0.97 0.73 2kl3A4 VAL 64 HG23 -0.05 0.03 -0.17 -0.04 0.95 0.72 2kl3A4 TYR 65 H 0.14 0.57 0.34 -0.55 8.29 8.79 2kl3A4 TYR 65 HA 0.01 0.08 0.85 -0.75 4.56 4.75 2kl3A4 TYR 65 HB2 0.00 -0.07 0.11 -0.04 3.06 3.06 2kl3A4 TYR 65 HB3 0.00 0.09 -0.13 -0.04 2.98 2.90 2kl3A4 TYR 65 HD2 -0.02 0.00 -0.06 -0.04 7.15 7.03 2kl3A4 TYR 65 HE2 -0.04 0.03 -0.12 -0.04 6.85 6.68 2kl3A4 GLY 66 H 0.04 0.16 0.16 -0.55 8.43 8.25 2kl3A4 GLY 66 HA2 -0.16 0.16 0.82 -0.51 4.01 4.31 2kl3A4 GLY 66 HA3 -0.05 -0.00 0.33 -0.51 4.01 3.78 2kl3A4 ALA 67 H -0.04 0.20 0.16 -0.55 8.40 8.19 2kl3A4 ALA 67 HA 0.02 0.14 0.71 -0.75 4.34 4.46 2kl3A4 ALA 67 HB3 0.00 0.03 0.14 -0.04 1.41 1.55 2kl3A4 GLY 68 H 0.01 0.03 -0.20 -0.55 8.43 7.72 2kl3A4 GLY 68 HA2 0.02 0.21 0.48 -0.51 4.01 4.20 2kl3A4 GLY 68 HA3 0.01 0.08 0.32 -0.51 4.01 3.92 2kl3A4 ASP 69 H 0.02 0.25 0.16 -0.55 8.40 8.28 2kl3A4 ASP 69 HA 0.02 0.14 0.44 -0.75 4.63 4.48 2kl3A4 ASP 69 HB2 0.01 -0.13 0.21 -0.04 2.71 2.76 2kl3A4 ASP 69 HB3 0.01 0.10 0.10 -0.04 2.70 2.87 2kl3A4 GLU 70 H 0.01 0.08 -0.11 -0.55 8.60 8.03 2kl3A4 GLU 70 HA 0.01 0.10 0.30 -0.75 4.29 3.94 2kl3A4 GLU 70 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 2kl3A4 GLU 70 HB3 0.01 -0.07 0.06 -0.04 1.99 1.95 2kl3A4 GLU 70 HG2 0.00 0.05 -0.06 -0.04 2.34 2.29 2kl3A4 GLU 70 HG3 0.01 0.10 -0.05 -0.04 2.34 2.35 2kl3A4 GLN 71 H 0.00 0.01 -0.21 -0.55 8.47 7.72 2kl3A4 GLN 71 HA -0.01 0.14 0.41 -0.75 4.36 4.15 2kl3A4 GLN 71 HB2 -0.01 0.06 0.12 -0.04 2.15 2.27 2kl3A4 GLN 71 HB3 -0.01 -0.15 0.17 -0.04 2.02 1.98 2kl3A4 GLN 71 HG2 -0.04 -0.00 -0.20 -0.04 2.40 2.11 2kl3A4 GLN 71 HG3 -0.03 0.09 0.09 -0.04 2.39 2.50 2kl3A4 GLN 71 HE21 -0.02 0.03 0.11 -0.04 6.97 7.05 2kl3A4 GLN 71 HE22 -0.02 0.07 0.18 -0.04 7.69 7.88 2kl3A4 THR 72 H 0.00 0.47 -0.10 -0.55 8.28 8.10 2kl3A4 THR 72 HA -0.01 -0.00 0.29 -0.75 4.39 3.91 2kl3A4 THR 72 HB 0.02 0.11 0.18 -0.04 4.32 4.59 2kl3A4 THR 72 HG23 0.05 0.04 -0.08 -0.04 1.22 1.19 2kl3A4 SER 73 H 0.00 0.59 -0.07 -0.55 8.46 8.44 2kl3A4 SER 73 HA -0.00 0.05 0.30 -0.75 4.49 4.09 2kl3A4 SER 73 HB2 0.00 0.06 0.06 -0.04 3.95 4.03 2kl3A4 SER 73 HB3 0.01 0.04 -0.00 -0.04 3.93 3.93 2kl3A4 GLN 74 H -0.01 0.37 -0.29 -0.55 8.47 8.00 2kl3A4 GLN 74 HA -0.01 0.08 0.44 -0.75 4.36 4.12 2kl3A4 GLN 74 HB2 -0.01 -0.00 0.10 -0.04 2.15 2.20 2kl3A4 GLN 74 HB3 -0.01 0.07 0.21 -0.04 2.02 2.25 2kl3A4 GLN 74 HG2 -0.02 0.01 -0.27 -0.04 2.40 2.08 2kl3A4 GLN 74 HG3 -0.01 0.00 -0.00 -0.04 2.39 2.34 2kl3A4 GLN 74 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2kl3A4 GLN 74 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.65 2kl3A4 ALA 75 H -0.02 0.52 -0.01 -0.55 8.40 8.34 2kl3A4 ALA 75 HA -0.04 0.03 0.43 -0.75 4.34 4.01 2kl3A4 ALA 75 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 2kl3A4 VAL 76 H -0.03 0.51 -0.15 -0.55 8.24 8.02 2kl3A4 VAL 76 HA -0.05 0.03 0.37 -0.75 4.13 3.73 2kl3A4 VAL 76 HB -0.02 0.13 0.05 -0.04 2.12 2.24 2kl3A4 VAL 76 HG13 -0.04 0.00 -0.21 -0.04 0.97 0.68 2kl3A4 VAL 76 HG23 -0.02 0.05 -0.10 -0.04 0.95 0.84 2kl3A4 ASN 77 H -0.02 0.34 -0.34 -0.55 8.53 7.96 2kl3A4 ASN 77 HA -0.02 0.05 0.41 -0.75 4.76 4.44 2kl3A4 ASN 77 HB2 -0.02 0.08 0.18 -0.04 2.88 3.08 2kl3A4 ASN 77 HB3 -0.01 0.09 0.15 -0.04 2.79 2.98 2kl3A4 ASN 77 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.96 2kl3A4 ASN 77 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.67 2kl3A4 LEU 78 H -0.02 0.51 -0.08 -0.55 8.37 8.23 2kl3A4 LEU 78 HA 0.01 0.02 0.37 -0.75 4.35 4.00 2kl3A4 LEU 78 HB2 -0.03 0.13 0.18 -0.04 1.64 1.88 2kl3A4 LEU 78 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.56 2kl3A4 LEU 78 HG -0.01 0.24 0.07 -0.04 1.64 1.90 2kl3A4 LEU 78 HD13 -0.02 -0.04 -0.03 -0.04 0.93 0.80 2kl3A4 LEU 78 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 2kl3A4 LEU 79 H -0.04 0.52 -0.19 -0.55 8.37 8.11 2kl3A4 LEU 79 HA 0.02 0.01 0.40 -0.75 4.35 4.02 2kl3A4 LEU 79 HB2 -0.09 0.13 0.11 -0.04 1.64 1.75 2kl3A4 LEU 79 HB3 -0.28 0.03 -0.07 -0.04 1.64 1.27 2kl3A4 LEU 79 HG -0.17 0.07 -0.04 -0.04 1.64 1.46 2kl3A4 LEU 79 HD13 -0.24 -0.01 -0.11 -0.04 0.93 0.53 2kl3A4 LEU 79 HD23 -0.62 -0.01 -0.13 -0.04 0.89 0.09 2kl3A4 ARG 80 H 0.03 0.49 -0.07 -0.55 8.46 8.36 2kl3A4 ARG 80 HA 0.13 0.24 0.41 -0.75 4.34 4.36 2kl3A4 ARG 80 HB2 0.02 -0.04 0.05 -0.04 1.90 1.89 2kl3A4 ARG 80 HB3 0.03 0.06 0.10 -0.04 1.80 1.95 2kl3A4 ARG 80 HG2 -0.00 0.20 0.26 -0.04 1.67 2.08 2kl3A4 ARG 80 HG3 0.00 0.00 -0.02 -0.04 1.67 1.61 2kl3A4 ARG 80 HD2 -0.05 -0.11 -0.04 -0.04 3.22 2.98 2kl3A4 ARG 80 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 2kl3A4 SER 81 H 0.04 0.54 -0.29 -0.55 8.46 8.21 2kl3A4 SER 81 HA 0.03 0.02 0.57 -0.75 4.49 4.36 2kl3A4 SER 81 HB2 0.02 0.00 0.09 -0.04 3.95 4.01 2kl3A4 SER 81 HB3 0.03 0.11 0.15 -0.04 3.93 4.19 2kl3A4 ALA 82 H 0.13 0.35 -0.36 -0.55 8.40 7.98 2kl3A4 ALA 82 HA 0.05 0.04 0.58 -0.75 4.34 4.26 2kl3A4 ALA 82 HB3 0.26 -0.01 0.15 -0.04 1.41 1.77 2kl3A4 GLY 83 H 0.08 0.29 -0.70 -0.55 8.43 7.55 2kl3A4 GLY 83 HA2 -0.01 0.02 0.22 -0.51 4.01 3.73 2kl3A4 GLY 83 HA3 -0.10 0.11 0.66 -0.51 4.01 4.17 2kl3A4 PHE 84 H 0.21 0.31 -0.25 -0.55 8.34 8.05 2kl3A4 PHE 84 HA 0.03 -0.10 0.41 -0.75 4.62 4.20 2kl3A4 PHE 84 HB2 0.01 -0.08 -0.31 -0.04 3.15 2.73 2kl3A4 PHE 84 HB3 0.03 0.07 -0.19 -0.04 3.06 2.93 2kl3A4 PHE 84 HD2 0.01 0.23 0.00 -0.04 7.28 7.49 2kl3A4 PHE 84 HE2 -0.00 0.00 -0.19 -0.04 7.38 7.15 2kl3A4 PHE 84 HZ -0.00 -0.08 -0.71 -0.04 7.32 6.48 2kl3A4 GLU 85 H 0.12 0.26 0.32 -0.55 8.60 8.75 2kl3A4 GLU 85 HA 0.07 0.05 0.49 -0.75 4.29 4.15 2kl3A4 GLU 85 HB2 0.34 0.02 0.15 -0.04 2.09 2.57 2kl3A4 GLU 85 HB3 0.12 -0.05 0.03 -0.04 1.99 2.05 2kl3A4 GLU 85 HG2 0.05 0.00 0.05 -0.04 2.34 2.40 2kl3A4 GLU 85 HG3 0.05 0.06 0.06 -0.04 2.34 2.47 2kl3A4 HIS 86 H 0.33 0.37 -0.02 -0.55 8.41 8.55 2kl3A4 HIS 86 HA 0.01 0.11 0.60 -0.75 4.63 4.61 2kl3A4 HIS 86 HB2 0.07 0.30 -0.27 -0.04 3.26 3.31 2kl3A4 HIS 86 HB3 0.03 -0.11 -0.02 -0.04 3.20 3.06 2kl3A4 HIS 86 HD2 0.04 -0.09 -0.00 -0.04 6.97 6.87 2kl3A4 HIS 86 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.69 2kl3A4 VAL 87 H -0.01 0.35 0.07 -0.55 8.24 8.10 2kl3A4 VAL 87 HA -0.05 0.17 0.91 -0.75 4.13 4.40 2kl3A4 VAL 87 HB -0.01 0.03 0.04 -0.04 2.12 2.14 2kl3A4 VAL 87 HG13 -0.07 -0.02 -0.09 -0.04 0.97 0.75 2kl3A4 VAL 87 HG23 0.04 -0.01 -0.40 -0.04 0.95 0.54 2kl3A4 SER 88 H -0.23 0.62 0.29 -0.55 8.46 8.60 2kl3A4 SER 88 HA -0.15 0.15 0.95 -0.75 4.49 4.69 2kl3A4 SER 88 HB2 -0.40 0.10 0.17 -0.04 3.95 3.78 2kl3A4 SER 88 HB3 -0.34 0.03 -0.13 -0.04 3.93 3.46 2kl3A4 GLU 89 H -0.07 0.77 0.44 -0.55 8.60 9.20 2kl3A4 GLU 89 HA 0.05 0.15 1.13 -0.75 4.29 4.87 2kl3A4 GLU 89 HB2 0.04 -0.13 0.07 -0.04 2.09 2.03 2kl3A4 GLU 89 HB3 0.00 0.04 -0.10 -0.04 1.99 1.89 2kl3A4 GLU 89 HG2 0.01 0.01 -0.07 -0.04 2.34 2.25 2kl3A4 GLU 89 HG3 0.02 0.31 0.17 -0.04 2.34 2.80 2kl3A4 LEU 90 H 0.13 0.40 0.34 -0.55 8.37 8.70 2kl3A4 LEU 90 HA 0.14 0.36 1.04 -0.75 4.35 5.13 2kl3A4 LEU 90 HB2 0.16 0.06 -0.16 -0.04 1.64 1.66 2kl3A4 LEU 90 HB3 0.14 -0.16 0.11 -0.04 1.64 1.70 2kl3A4 LEU 90 HG 0.08 -0.03 -0.22 -0.04 1.64 1.43 2kl3A4 LEU 90 HD13 0.04 0.08 -0.18 -0.04 0.93 0.83 2kl3A4 LEU 90 HD23 -0.08 -0.02 -0.15 -0.04 0.89 0.60 2kl3A4 LYS 91 H 0.06 0.77 0.26 -0.55 8.42 8.96 2kl3A4 LYS 91 HA 0.04 0.02 0.61 -0.75 4.32 4.23 2kl3A4 LYS 91 HB2 0.01 0.01 0.02 -0.04 1.87 1.86 2kl3A4 LYS 91 HB3 0.01 -0.00 0.01 -0.04 1.79 1.76 2kl3A4 LYS 91 HG2 0.04 0.03 -0.14 -0.04 1.46 1.35 2kl3A4 LYS 91 HG3 0.02 0.06 -0.13 -0.04 1.46 1.38 2kl3A4 LYS 91 HD2 0.03 0.07 -0.06 -0.04 1.69 1.68 2kl3A4 LYS 91 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 2kl3A4 LYS 91 HE2 0.03 -0.08 0.02 -0.04 2.99 2.92 2kl3A4 LYS 91 HE3 0.04 0.05 -0.19 -0.04 2.99 2.85 2kl3A4 GLY 92 H 0.03 0.14 0.16 -0.55 8.43 8.21 2kl3A4 GLY 92 HA2 0.02 0.04 0.39 -0.51 4.01 3.95 2kl3A4 GLY 92 HA3 0.03 0.15 0.69 -0.51 4.01 4.37 2kl3A4 GLY 93 H 0.09 0.21 -0.68 -0.55 8.43 7.50 2kl3A4 GLY 93 HA2 0.19 0.11 0.27 -0.51 4.01 4.07 2kl3A4 GLY 93 HA3 0.12 0.07 0.37 -0.51 4.01 4.06 2kl3A4 LEU 94 H 0.22 0.22 0.15 -0.55 8.37 8.41 2kl3A4 LEU 94 HA 0.08 0.10 0.33 -0.75 4.35 4.10 2kl3A4 LEU 94 HB2 0.34 0.00 0.08 -0.04 1.64 2.02 2kl3A4 LEU 94 HB3 0.14 -0.01 0.09 -0.04 1.64 1.82 2kl3A4 LEU 94 HG 0.11 0.03 -0.25 -0.04 1.64 1.49 2kl3A4 LEU 94 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 2kl3A4 LEU 94 HD23 0.10 0.02 -0.18 -0.04 0.89 0.79 2kl3A4 ALA 95 H 0.10 0.09 -0.07 -0.55 8.40 7.97 2kl3A4 ALA 95 HA 0.08 0.12 0.35 -0.75 4.34 4.14 2kl3A4 ALA 95 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 2kl3A4 ALA 96 H 0.08 0.34 -0.34 -0.55 8.40 7.93 2kl3A4 ALA 96 HA 0.04 0.08 0.52 -0.75 4.34 4.22 2kl3A4 ALA 96 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 2kl3A4 TRP 97 H 0.25 0.42 -0.22 -0.55 7.97 7.86 2kl3A4 TRP 97 HA -0.03 -0.03 0.29 -0.75 4.62 4.10 2kl3A4 TRP 97 HB2 -0.09 -0.03 0.04 -0.04 3.23 3.11 2kl3A4 TRP 97 HB3 -0.05 0.19 0.08 -0.04 3.23 3.41 2kl3A4 TRP 97 HD1 -0.04 0.05 -0.43 -0.04 7.22 6.76 2kl3A4 TRP 97 HE1 -0.03 0.49 -0.25 -0.04 10.20 10.36 2kl3A4 TRP 97 HE3 -0.10 -0.09 -0.02 -0.04 7.59 7.34 2kl3A4 TRP 97 HZ2 0.01 0.12 0.03 -0.04 7.44 7.56 2kl3A4 TRP 97 HZ3 -0.08 -0.06 -0.14 -0.04 7.13 6.81 2kl3A4 TRP 97 HH2 0.04 0.09 -0.16 -0.04 7.19 7.12 2kl3A4 LYS 98 H 0.20 0.40 -0.41 -0.55 8.42 8.05 2kl3A4 LYS 98 HA 0.06 0.13 0.58 -0.75 4.32 4.34 2kl3A4 LYS 98 HB2 0.08 0.05 0.13 -0.04 1.87 2.09 2kl3A4 LYS 98 HB3 0.06 0.01 0.01 -0.04 1.79 1.83 2kl3A4 LYS 98 HG2 0.19 0.04 -0.11 -0.04 1.46 1.54 2kl3A4 LYS 98 HG3 0.18 0.18 -0.07 -0.04 1.46 1.72 2kl3A4 LYS 98 HD2 0.06 0.06 -0.05 -0.04 1.69 1.72 2kl3A4 LYS 98 HD3 0.08 -0.04 -0.11 -0.04 1.68 1.57 2kl3A4 LYS 98 HE2 0.08 -0.13 -0.22 -0.04 2.99 2.68 2kl3A4 LYS 98 HE3 0.06 0.04 -0.03 -0.04 2.99 3.01 2kl3A4 ALA 99 H 0.04 0.51 0.01 -0.55 8.40 8.41 2kl3A4 ALA 99 HA 0.01 0.06 0.41 -0.75 4.34 4.06 2kl3A4 ALA 99 HB3 0.01 -0.01 0.13 -0.04 1.41 1.50 2kl3A4 ILE 100 H -0.03 0.50 -0.29 -0.55 8.25 7.88 2kl3A4 ILE 100 HA -0.02 0.08 0.54 -0.75 4.18 4.03 2kl3A4 ILE 100 HB -0.02 -0.03 0.06 -0.04 1.89 1.86 2kl3A4 ILE 100 HG12 -0.18 0.16 -0.03 -0.04 1.49 1.39 2kl3A4 ILE 100 HG13 -0.31 0.08 -0.44 -0.04 1.21 0.50 2kl3A4 ILE 100 HG23 0.05 -0.00 -0.02 -0.04 0.93 0.91 2kl3A4 ILE 100 HD13 -0.33 -0.08 -0.22 -0.04 0.88 0.20 2kl3A4 GLY 101 H -0.07 0.30 -0.75 -0.55 8.43 7.37 2kl3A4 GLY 101 HA2 -0.06 0.08 0.31 -0.51 4.01 3.84 2kl3A4 GLY 101 HA3 -0.07 0.03 0.48 -0.51 4.01 3.94 2kl3A4 GLY 102 H -0.27 0.36 0.15 -0.55 8.43 8.13 2kl3A4 GLY 102 HA2 -0.44 0.12 0.61 -0.51 4.01 3.79 2kl3A4 GLY 102 HA3 -1.21 -0.03 0.26 -0.51 4.01 2.52 2kl3A4 PRO 103 HA 0.09 0.08 0.50 -0.51 4.44 4.59 2kl3A4 PRO 103 HB2 0.16 0.01 0.06 -0.04 2.28 2.47 2kl3A4 PRO 103 HB3 0.08 0.06 0.12 -0.04 2.02 2.23 2kl3A4 PRO 103 HG2 0.54 -0.03 0.17 -0.04 2.03 2.67 2kl3A4 PRO 103 HG3 0.16 0.08 0.11 -0.04 2.03 2.34 2kl3A4 PRO 103 HD2 -0.32 0.01 0.22 -0.04 3.68 3.55 2kl3A4 PRO 103 HD3 -0.09 0.19 0.20 -0.04 3.65 3.91 2kl3A4 THR 104 H 0.09 0.22 0.24 -0.55 8.28 8.28 2kl3A4 THR 104 HA 0.07 0.04 0.93 -0.75 4.39 4.68 2kl3A4 THR 104 HB 0.02 -0.02 0.00 -0.04 4.32 4.28 2kl3A4 THR 104 HG23 0.28 0.05 -0.30 -0.04 1.22 1.21 2kl3A4 GLU 105 H -0.24 0.51 0.29 -0.55 8.60 8.62 2kl3A4 GLU 105 HA -0.16 0.21 0.76 -0.75 4.29 4.35 2kl3A4 GLU 105 HB2 -1.10 0.06 -0.12 -0.04 2.09 0.88 2kl3A4 GLU 105 HB3 -0.41 -0.08 0.04 -0.04 1.99 1.49 2kl3A4 GLU 105 HG2 -0.09 0.08 -0.03 -0.04 2.34 2.26 2kl3A4 GLU 105 HG3 -0.12 -0.06 -0.37 -0.04 2.34 1.75 2kl3A4 GLY 106 H -0.15 0.16 0.03 -0.55 8.43 7.92 2kl3A4 GLY 106 HA2 -0.05 0.17 0.23 -0.51 4.01 3.85 2kl3A4 GLY 106 HA3 -0.08 0.15 0.74 -0.51 4.01 4.31 2kl3A4 ILE 107 H 0.00 0.77 0.29 -0.55 8.25 8.76 2kl3A4 ILE 107 HA -0.00 0.06 0.47 -0.75 4.18 3.96 2kl3A4 ILE 107 HB 0.01 -0.06 0.03 -0.04 1.89 1.83 2kl3A4 ILE 107 HG12 0.02 0.00 0.07 -0.04 1.49 1.53 2kl3A4 ILE 107 HG13 0.02 0.17 0.14 -0.04 1.21 1.50 2kl3A4 ILE 107 HG23 0.01 0.00 -0.02 -0.04 0.93 0.88 2kl3A4 ILE 107 HD13 0.02 -0.02 -0.00 -0.04 0.88 0.84 2kl3A4 ILE 108 H -0.00 0.23 0.08 -0.55 8.25 8.01 2kl3A4 ILE 108 HA 0.00 0.18 0.84 -0.75 4.18 4.45 2kl3A4 ILE 108 HB 0.01 0.03 0.16 -0.04 1.89 2.05 2kl3A4 ILE 108 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 2kl3A4 ILE 108 HG13 0.01 0.06 0.01 -0.04 1.21 1.25 2kl3A4 ILE 108 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 2kl3A4 ILE 108 HD13 0.01 -0.05 -0.11 -0.04 0.88 0.69 2kl3A4 GLU 109 H -0.01 0.58 0.11 -0.55 8.60 8.73 2kl3A4 GLU 109 HA -0.00 0.02 0.12 -0.75 4.29 3.68 2kl3A4 GLU 109 HB2 -0.01 -0.09 0.12 -0.04 2.09 2.08 2kl3A4 GLU 109 HB3 -0.05 0.16 0.17 -0.04 1.99 2.23 2kl3A4 GLU 109 HG2 -0.03 0.04 -0.15 -0.04 2.34 2.17 2kl3A4 GLU 109 HG3 0.01 -0.03 0.02 -0.04 2.34 2.29 2kl3A4 SER 110 H -0.02 0.26 -0.79 -0.55 8.46 7.36 2kl3A4 SER 110 HA -0.03 -0.01 0.35 -0.75 4.49 4.05 2kl3A4 SER 110 HB2 -0.02 0.13 0.08 -0.04 3.95 4.10 2kl3A4 SER 110 HB3 -0.01 0.04 -0.06 -0.04 3.93 3.86 2kl3A4 ARG 111 H -0.01 0.38 -0.46 -0.55 8.46 7.82 2kl3A4 ARG 111 HA -0.00 0.08 0.54 -0.75 4.34 4.21 2kl3A4 ARG 111 HB2 0.00 -0.02 -0.04 -0.04 1.90 1.81 2kl3A4 ARG 111 HB3 -0.00 0.06 -0.15 -0.04 1.80 1.67 2kl3A4 ARG 111 HG2 0.00 0.00 0.12 -0.04 1.67 1.75 2kl3A4 ARG 111 HG3 0.00 -0.04 -0.03 -0.04 1.67 1.56 2kl3A4 ARG 111 HD2 -0.00 -0.01 -0.16 -0.04 3.22 3.01 2kl3A4 ARG 111 HD3 -0.00 -0.00 -0.05 -0.04 3.22 3.12 2kl3A4 THR 112 H 0.00 0.17 0.00 -0.55 8.28 7.91 2kl3A4 THR 112 HA 0.01 0.17 0.66 -0.75 4.39 4.47 2kl3A4 THR 112 HB 0.01 -0.00 0.00 -0.04 4.32 4.29 2kl3A4 THR 112 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 2kl3A4 PRO 113 HA 0.01 0.13 0.45 -0.51 4.44 4.52 2kl3A4 PRO 113 HB2 0.01 -0.01 0.07 -0.04 2.28 2.30 2kl3A4 PRO 113 HB3 0.01 0.05 0.07 -0.04 2.02 2.10 2kl3A4 PRO 113 HG2 0.01 -0.02 0.00 -0.04 2.03 1.99 2kl3A4 PRO 113 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 2kl3A4 PRO 113 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 2kl3A4 PRO 113 HD3 0.01 0.37 0.32 -0.04 3.65 4.31 2kl3A4 ALA 114 H 0.01 0.14 -0.33 -0.55 8.40 7.67 2kl3A4 ALA 114 HA 0.01 0.12 0.65 -0.75 4.34 4.36 2kl3A4 ALA 114 HB3 0.01 0.02 -0.12 -0.04 1.41 1.28 2kl3A4 GLY 115 H 0.01 0.20 0.00 -0.55 8.43 8.10 2kl3A4 GLY 115 HA2 0.01 0.16 0.83 -0.51 4.01 4.50 2kl3A4 GLY 115 HA3 0.01 0.06 0.36 -0.51 4.01 3.92 2kl3A4 ALA 116 H 0.01 0.25 -0.12 -0.55 8.40 8.00 2kl3A4 ALA 116 HA 0.01 0.11 0.50 -0.75 4.34 4.21 2kl3A4 ALA 116 HB3 0.02 0.01 -0.04 -0.04 1.41 1.35 2kl3A4 ASP 117 H 0.01 0.15 0.16 -0.55 8.40 8.18 2kl3A4 ASP 117 HA -0.01 0.12 0.84 -0.75 4.63 4.83 2kl3A4 ASP 117 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 2kl3A4 ASP 117 HB3 -0.00 0.06 0.04 -0.04 2.70 2.75 2kl3A4 ASP 118 H -0.05 0.13 0.13 -0.55 8.40 8.06 2kl3A4 ASP 118 HA -0.05 0.17 0.68 -0.75 4.63 4.68 2kl3A4 ASP 118 HB2 -0.21 0.03 0.09 -0.04 2.71 2.58 2kl3A4 ASP 118 HB3 -0.56 -0.17 0.14 -0.04 2.70 2.07 2kl3A4 TYR 119 H 0.05 0.15 0.15 -0.55 8.29 8.10 2kl3A4 TYR 119 HA 0.01 0.16 0.52 -0.75 4.56 4.49 2kl3A4 TYR 119 HB2 0.01 0.04 -0.00 -0.04 3.06 3.07 2kl3A4 TYR 119 HB3 0.01 0.07 0.12 -0.04 2.98 3.14 2kl3A4 TYR 119 HD2 0.01 0.03 -0.02 -0.04 7.15 7.13 2kl3A4 TYR 119 HE2 0.01 0.04 0.05 -0.04 6.85 6.91 2kl3A4 ASN 120 H -0.88 -0.03 -0.22 -0.55 8.53 6.85 2kl3A4 ASN 120 HA -0.28 -0.04 0.27 -0.75 4.76 3.96 2kl3A4 ASN 120 HB2 -0.13 -0.02 -0.15 -0.04 2.88 2.54 2kl3A4 ASN 120 HB3 -0.05 0.18 -0.03 -0.04 2.79 2.85 2kl3A4 ASN 120 HD21 -0.10 -0.02 0.02 -0.04 7.03 6.90 2kl3A4 ASN 120 HD22 -0.04 -0.06 0.01 -0.04 7.74 7.61 2kl3A4 VAL 121 H 0.21 -0.01 -0.10 -0.55 8.24 7.79 2kl3A4 VAL 121 HA 0.11 0.16 0.50 -0.75 4.13 4.14 2kl3A4 VAL 121 HB 0.23 0.02 0.02 -0.04 2.12 2.35 2kl3A4 VAL 121 HG13 0.24 -0.04 0.02 -0.04 0.97 1.15 2kl3A4 VAL 121 HG23 0.06 0.03 -0.16 -0.04 0.95 0.85 2kl3A4 VAL 122 H 0.05 0.20 0.15 -0.55 8.24 8.09 2kl3A4 VAL 122 HA 0.02 -0.05 0.41 -0.75 4.13 3.76 2kl3A4 VAL 122 HB 0.02 0.04 0.21 -0.04 2.12 2.35 2kl3A4 VAL 122 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 2kl3A4 VAL 122 HG23 0.02 0.02 0.09 -0.04 0.95 1.04 2kl3A4 SER 123 H 0.03 0.20 0.32 -0.55 8.46 8.46 2kl3A4 SER 123 HA 0.03 0.17 0.51 -0.75 4.49 4.45 2kl3A4 SER 123 HB2 0.02 0.02 0.02 -0.04 3.95 3.97 2kl3A4 SER 123 HB3 0.04 0.10 0.12 -0.04 3.93 4.14 2kl3A4 ARG 124 H 0.01 -0.11 0.08 -0.55 8.46 7.89 2kl3A4 ARG 124 HA -0.01 -0.17 0.39 -0.75 4.34 3.80 2kl3A4 ARG 124 HB2 -0.00 -0.07 -0.18 -0.04 1.90 1.61 2kl3A4 ARG 124 HB3 -0.01 0.32 -0.14 -0.04 1.80 1.93 2kl3A4 ARG 124 HG2 -0.04 -0.13 -0.01 -0.04 1.67 1.45 2kl3A4 ARG 124 HG3 -0.03 0.04 -0.05 -0.04 1.67 1.59 2kl3A4 ARG 124 HD2 -0.05 -0.12 -0.54 -0.04 3.22 2.47 2kl3A4 ARG 124 HD3 -0.12 0.11 -0.09 -0.04 3.22 3.08 2kl3A4 LEU 125 H -0.00 -0.04 0.05 -0.55 8.37 7.83 2kl3A4 LEU 125 HA 0.00 0.35 0.78 -0.75 4.35 4.72 2kl3A4 LEU 125 HB2 0.01 -0.04 -0.08 -0.04 1.64 1.48 2kl3A4 LEU 125 HB3 0.01 -0.07 0.01 -0.04 1.64 1.55 2kl3A4 LEU 125 HG 0.01 0.02 0.12 -0.04 1.64 1.75 2kl3A4 LEU 125 HD13 0.01 0.03 0.04 -0.04 0.93 0.96 2kl3A4 LEU 125 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 2kl3A4 GLU 126 H -0.03 -0.09 -0.09 -0.55 8.60 7.84 2kl3A4 GLU 126 HA 0.01 0.09 0.36 -0.75 4.29 4.00 2kl3A4 GLU 126 HB2 -0.07 -0.03 0.06 -0.04 2.09 2.01 2kl3A4 GLU 126 HB3 -0.02 0.18 -0.09 -0.04 1.99 2.01 2kl3A4 GLU 126 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.31 2kl3A4 GLU 126 HG3 0.00 0.08 -0.04 -0.04 2.34 2.34 2kl3A4 HIS 127 H 0.11 0.17 0.22 -0.55 8.41 8.36 2kl3A4 HIS 127 HA -0.08 0.04 0.69 -0.75 4.63 4.53 2kl3A4 HIS 127 HB2 -0.00 0.00 0.12 -0.04 3.26 3.35 2kl3A4 HIS 127 HB3 0.07 -0.00 0.11 -0.04 3.20 3.34 2kl3A4 HIS 127 HD2 -0.19 0.16 -0.18 -0.04 6.97 6.72 2kl3A4 HIS 127 HE1 -0.06 -0.02 -0.00 -0.04 7.75 7.62 2kl3A4 HIS 128 H -0.52 0.06 0.10 -0.55 8.41 7.51 2kl3A4 HIS 128 HA -0.06 -0.00 0.19 -0.75 4.63 4.01 2kl3A4 HIS 128 HB2 -0.37 0.01 0.09 -0.04 3.26 2.95 2kl3A4 HIS 128 HB3 -0.24 0.00 0.09 -0.04 3.20 3.02 2kl3A4 HIS 128 HD2 0.01 -0.03 0.03 -0.04 6.97 6.94 2kl3A4 HIS 128 HE1 -0.05 0.00 0.01 -0.04 7.75 7.67 2kl3A4 HIS 129 H 0.20 0.00 0.13 -0.55 8.41 8.20 2kl3A4 HIS 129 HA 0.15 -0.01 0.26 -0.75 4.63 4.27 2kl3A4 HIS 129 HB2 0.05 0.08 0.08 -0.04 3.26 3.43 2kl3A4 HIS 129 HB3 0.07 -0.07 0.15 -0.04 3.20 3.29 2kl3A4 HIS 129 HD2 -0.09 0.38 -0.17 -0.04 6.97 7.05 2kl3A4 HIS 129 HE1 -0.06 -0.02 -0.00 -0.04 7.75 7.62 2kl3A4 HIS 130 H 0.32 0.05 0.12 -0.55 8.41 8.35 2kl3A4 HIS 130 HA -0.10 0.17 0.77 -0.75 4.63 4.71 2kl3A4 HIS 130 HB2 0.05 0.09 0.15 -0.04 3.26 3.51 2kl3A4 HIS 130 HB3 0.04 -0.18 0.24 -0.04 3.20 3.26 2kl3A4 HIS 130 HD2 0.03 -0.02 0.04 -0.04 6.97 6.98 2kl3A4 HIS 130 HE1 0.09 -0.02 -0.05 -0.04 7.75 7.72 2kl3A4 HIS 131 H 0.15 0.08 0.14 -0.55 8.41 8.23 2kl3A4 HIS 131 HA -0.12 0.14 0.66 -0.75 4.63 4.56 2kl3A4 HIS 131 HB2 0.03 0.02 0.08 -0.04 3.26 3.35 2kl3A4 HIS 131 HB3 -0.03 -0.04 0.09 -0.04 3.20 3.18 2kl3A4 HIS 131 HD2 -0.05 0.00 0.02 -0.04 6.97 6.90 2kl3A4 HIS 131 HE1 -0.01 0.01 0.00 -0.04 7.75 7.71 2kl3A4 HIS 132 H -0.13 0.12 0.06 -0.55 8.41 7.91 2kl3A4 HIS 132 HA 0.06 0.12 0.10 -0.75 4.63 4.15 2kl3A4 HIS 132 HB2 0.05 0.00 0.09 -0.04 3.26 3.37 2kl3A4 HIS 132 HB3 0.03 0.04 0.07 -0.04 3.20 3.30 2kl3A4 HIS 132 HD2 0.00 0.02 -0.03 -0.04 6.97 6.92 2kl3A4 HIS 132 HE1 0.03 -0.00 0.02 -0.04 7.75 7.75