============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 3 0.900 -15.243 0.137 1.770 -99.200 -91.000 PHE 5 1.000 -4.326 3.819 -1.873 -99.200 -91.000 TYR 7 0.840 2.710 0.112 2.173 -99.200 -91.000 HIS 17 0.900 -3.499 -9.360 -7.702 -99.200 -91.000 HIS 23 0.900 -14.236 -16.012 1.636 -99.200 -91.000 HIS 25 0.900 -4.360 -17.266 2.168 -99.200 -91.000 PHE 30 1.000 -10.502 -2.925 -8.693 -99.200 -91.000 PHE 40 1.000 0.387 10.794 3.095 -99.200 -91.000 HIS 48 0.900 15.315 -9.436 -0.795 -99.200 -91.000 TRP 52 1.040 10.460 0.890 3.461 -99.200 -91.000 TRP6 52 1.020 9.972 -0.418 5.407 -99.200 -91.000 TYR 55 0.840 0.562 9.775 9.300 -99.200 -91.000 HIS 61 0.900 6.118 13.757 -6.387 -99.200 -91.000 TYR 68 0.840 -7.982 -4.991 -3.658 -99.200 -91.000 PHE 77 1.000 -1.671 -12.499 4.750 -99.200 -91.000 PHE 81 1.000 2.858 -10.571 3.100 -99.200 -91.000 TYR 88 0.840 5.868 -1.255 5.682 -99.200 -91.000 TRP 100 1.040 -18.168 3.843 -3.701 -99.200 -91.000 TRP6 100 1.020 -16.386 3.335 -2.179 -99.200 -91.000 PHE 113 1.000 -9.047 1.876 9.189 -99.200 -91.000 TYR 115 0.840 -1.089 -2.161 8.064 -99.200 -91.000 TYR 120 0.840 10.133 8.794 8.668 -99.200 -91.000 TRP 124 1.040 15.018 4.271 4.021 -99.200 -91.000 TRP6 124 1.020 13.457 2.811 5.083 -99.200 -91.000 PHE 126 1.000 19.427 12.539 3.348 -99.200 -91.000 TYR 129 0.840 10.010 13.172 -2.260 -99.200 -91.000 HIS 130 0.900 9.901 6.111 -7.203 -99.200 -91.000 TYR 133 0.840 2.408 1.593 -4.099 -99.200 -91.000 HIS 139 0.900 8.813 4.494 -11.517 -99.200 -91.000 TYR 143 0.840 8.874 -8.224 -2.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl2A11 MET 1 HA -0.06 -0.09 0.19 -0.75 4.52 3.80 2kl2A11 MET 1 HB2 0.02 -0.04 0.13 -0.04 2.15 2.22 2kl2A11 MET 1 HB3 0.01 0.01 0.03 -0.04 2.03 2.04 2kl2A11 MET 1 HG2 0.03 0.00 0.01 -0.04 2.63 2.64 2kl2A11 MET 1 HG3 0.01 0.01 0.00 -0.04 2.56 2.54 2kl2A11 MET 1 HE3 0.03 0.00 -0.01 -0.04 2.10 2.08 2kl2A11 ALA 2 H -0.11 0.26 0.13 -0.55 8.40 8.13 2kl2A11 ALA 2 HA 0.03 0.00 0.33 -0.75 4.34 3.94 2kl2A11 ALA 2 HB3 0.12 0.02 0.06 -0.04 1.41 1.57 2kl2A11 HIS 3 H 0.08 0.14 0.15 -0.55 8.41 8.25 2kl2A11 HIS 3 HA 0.15 0.17 0.81 -0.75 4.63 5.01 2kl2A11 HIS 3 HB2 0.15 -0.01 0.11 -0.04 3.26 3.47 2kl2A11 HIS 3 HB3 0.20 0.08 -0.01 -0.04 3.20 3.44 2kl2A11 HIS 3 HD2 0.08 0.04 -0.19 -0.04 6.97 6.85 2kl2A11 HIS 3 HE1 0.26 0.04 -0.02 -0.04 7.75 7.99 2kl2A11 ILE 4 H 0.23 0.59 0.36 -0.55 8.25 8.89 2kl2A11 ILE 4 HA 0.20 0.02 0.90 -0.75 4.18 4.54 2kl2A11 ILE 4 HB 0.21 0.02 0.21 -0.04 1.89 2.28 2kl2A11 ILE 4 HG12 0.15 0.06 -0.02 -0.04 1.49 1.64 2kl2A11 ILE 4 HG13 0.18 -0.09 -0.14 -0.04 1.21 1.13 2kl2A11 ILE 4 HG23 0.28 0.01 -0.19 -0.04 0.93 0.99 2kl2A11 ILE 4 HD13 0.09 0.00 -0.07 -0.04 0.88 0.86 2kl2A11 PHE 5 H 0.25 0.38 0.28 -0.55 8.34 8.70 2kl2A11 PHE 5 HA 0.04 0.22 0.82 -0.75 4.62 4.95 2kl2A11 PHE 5 HB2 0.01 0.01 -0.09 -0.04 3.15 3.04 2kl2A11 PHE 5 HB3 -0.02 -0.03 -0.00 -0.04 3.06 2.97 2kl2A11 PHE 5 HD2 -0.01 0.04 -0.06 -0.04 7.28 7.20 2kl2A11 PHE 5 HE2 0.04 -0.02 -0.30 -0.04 7.38 7.06 2kl2A11 PHE 5 HZ 0.04 0.10 -0.20 -0.04 7.32 7.23 2kl2A11 VAL 6 H -0.64 0.21 0.13 -0.55 8.24 7.39 2kl2A11 VAL 6 HA -0.10 0.18 0.78 -0.75 4.13 4.23 2kl2A11 VAL 6 HB 0.02 0.11 -0.15 -0.04 2.12 2.05 2kl2A11 VAL 6 HG13 -0.26 0.04 -0.04 -0.04 0.97 0.67 2kl2A11 VAL 6 HG23 -0.15 0.01 -0.24 -0.04 0.95 0.53 2kl2A11 TYR 7 H -0.12 0.16 0.10 -0.55 8.29 7.87 2kl2A11 TYR 7 HA -0.26 0.25 0.20 -0.75 4.56 4.00 2kl2A11 TYR 7 HB2 -0.27 -0.02 0.09 -0.04 3.06 2.82 2kl2A11 TYR 7 HB3 -0.40 -0.04 0.04 -0.04 2.98 2.55 2kl2A11 TYR 7 HD2 -0.24 -0.04 0.01 -0.04 7.15 6.84 2kl2A11 TYR 7 HE2 0.04 -0.07 -0.21 -0.04 6.85 6.58 2kl2A11 GLY 8 H -0.48 0.05 -0.43 -0.55 8.43 7.03 2kl2A11 GLY 8 HA2 -0.39 0.03 0.39 -0.51 4.01 3.54 2kl2A11 GLY 8 HA3 -0.71 0.34 0.85 -0.51 4.01 3.98 2kl2A11 THR 9 H -0.29 0.14 -0.38 -0.55 8.28 7.19 2kl2A11 THR 9 HA -0.18 0.09 0.21 -0.75 4.39 3.75 2kl2A11 THR 9 HB -0.21 0.05 -0.04 -0.04 4.32 4.08 2kl2A11 THR 9 HG23 -0.31 0.06 -0.03 -0.04 1.22 0.89 2kl2A11 LEU 10 H -0.17 0.00 -0.40 -0.55 8.37 7.25 2kl2A11 LEU 10 HA -0.23 0.14 0.64 -0.75 4.35 4.14 2kl2A11 LEU 10 HB2 -0.31 -0.05 -0.04 -0.04 1.64 1.21 2kl2A11 LEU 10 HB3 -0.50 0.10 0.05 -0.04 1.64 1.25 2kl2A11 LEU 10 HG -0.19 0.16 -0.54 -0.04 1.64 1.02 2kl2A11 LEU 10 HD13 -0.25 -0.04 -0.22 -0.04 0.93 0.38 2kl2A11 LEU 10 HD23 -0.28 0.04 -0.11 -0.04 0.89 0.51 2kl2A11 LYS 11 H -0.02 0.16 -0.26 -0.55 8.42 7.75 2kl2A11 LYS 11 HA 0.04 0.23 0.55 -0.75 4.32 4.40 2kl2A11 LYS 11 HB2 0.03 0.08 0.03 -0.04 1.87 1.97 2kl2A11 LYS 11 HB3 -0.05 0.03 -0.03 -0.04 1.79 1.70 2kl2A11 LYS 11 HG2 -0.06 -0.11 -0.13 -0.04 1.46 1.13 2kl2A11 LYS 11 HG3 0.00 0.09 0.05 -0.04 1.46 1.57 2kl2A11 LYS 11 HD2 0.25 0.07 0.03 -0.04 1.69 2.00 2kl2A11 LYS 11 HD3 0.11 -0.05 0.06 -0.04 1.68 1.77 2kl2A11 LYS 11 HE2 0.04 -0.04 0.03 -0.04 2.99 2.99 2kl2A11 LYS 11 HE3 0.19 0.05 0.09 -0.04 2.99 3.27 2kl2A11 ARG 12 H 0.09 0.11 0.09 -0.55 8.46 8.20 2kl2A11 ARG 12 HA 0.11 0.13 0.37 -0.75 4.34 4.19 2kl2A11 ARG 12 HB2 0.10 -0.05 0.24 -0.04 1.90 2.16 2kl2A11 ARG 12 HB3 0.09 0.03 0.10 -0.04 1.80 1.98 2kl2A11 ARG 12 HG2 0.09 -0.11 0.02 -0.04 1.67 1.62 2kl2A11 ARG 12 HG3 0.08 0.11 0.03 -0.04 1.67 1.84 2kl2A11 ARG 12 HD2 0.09 0.05 -0.04 -0.04 3.22 3.28 2kl2A11 ARG 12 HD3 0.11 -0.04 0.03 -0.04 3.22 3.27 2kl2A11 GLY 13 H 0.10 0.06 -0.22 -0.55 8.43 7.82 2kl2A11 GLY 13 HA2 0.13 0.09 0.40 -0.51 4.01 4.12 2kl2A11 GLY 13 HA3 0.06 0.10 0.32 -0.51 4.01 3.98 2kl2A11 GLN 14 H 0.13 0.20 0.10 -0.55 8.47 8.35 2kl2A11 GLN 14 HA 0.06 0.28 0.90 -0.75 4.36 4.85 2kl2A11 GLN 14 HB2 -0.01 -0.06 0.01 -0.04 2.15 2.06 2kl2A11 GLN 14 HB3 -0.03 -0.02 0.06 -0.04 2.02 1.99 2kl2A11 GLN 14 HG2 -0.11 -0.04 -0.23 -0.04 2.40 1.98 2kl2A11 GLN 14 HG3 -0.02 0.03 0.09 -0.04 2.39 2.44 2kl2A11 GLN 14 HE21 0.00 0.40 0.06 -0.04 6.97 7.39 2kl2A11 GLN 14 HE22 0.07 -0.17 0.08 -0.04 7.69 7.62 2kl2A11 PRO 15 HA 0.06 0.10 0.19 -0.51 4.44 4.28 2kl2A11 PRO 15 HB2 0.13 0.06 0.01 -0.04 2.28 2.44 2kl2A11 PRO 15 HB3 0.10 0.05 0.10 -0.04 2.02 2.22 2kl2A11 PRO 15 HG2 0.30 0.05 0.07 -0.04 2.03 2.41 2kl2A11 PRO 15 HG3 0.28 0.10 0.05 -0.04 2.03 2.41 2kl2A11 PRO 15 HD2 0.07 0.09 0.19 -0.04 3.68 3.99 2kl2A11 PRO 15 HD3 0.14 0.21 0.23 -0.04 3.65 4.19 2kl2A11 ASN 16 H 0.02 0.13 -0.30 -0.55 8.53 7.84 2kl2A11 ASN 16 HA 0.00 0.10 0.27 -0.75 4.76 4.38 2kl2A11 ASN 16 HB2 -0.13 0.15 -0.08 -0.04 2.88 2.78 2kl2A11 ASN 16 HB3 -0.25 0.00 0.04 -0.04 2.79 2.54 2kl2A11 ASN 16 HD21 -0.12 0.16 0.10 -0.04 7.03 7.13 2kl2A11 ASN 16 HD22 -0.26 0.04 0.03 -0.04 7.74 7.51 2kl2A11 HIS 17 H 0.10 0.46 -0.32 -0.55 8.41 8.10 2kl2A11 HIS 17 HA -0.09 0.02 0.07 -0.75 4.63 3.87 2kl2A11 HIS 17 HB2 -0.03 -0.04 0.17 -0.04 3.26 3.32 2kl2A11 HIS 17 HB3 -0.01 0.08 0.12 -0.04 3.20 3.34 2kl2A11 HIS 17 HD2 -0.01 -0.04 -0.21 -0.04 6.97 6.66 2kl2A11 HIS 17 HE1 0.10 0.14 -0.10 -0.04 7.75 7.84 2kl2A11 LYS 18 H 0.05 0.24 -0.22 -0.55 8.42 7.94 2kl2A11 LYS 18 HA 0.05 0.04 0.33 -0.75 4.32 3.99 2kl2A11 LYS 18 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 2kl2A11 LYS 18 HB3 -0.00 0.01 0.08 -0.04 1.79 1.83 2kl2A11 LYS 18 HG2 0.01 -0.00 0.00 -0.04 1.46 1.43 2kl2A11 LYS 18 HG3 0.02 0.11 0.02 -0.04 1.46 1.57 2kl2A11 LYS 18 HD2 0.01 0.03 -0.25 -0.04 1.69 1.43 2kl2A11 LYS 18 HD3 0.03 -0.04 -0.18 -0.04 1.68 1.45 2kl2A11 LYS 18 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 2kl2A11 LYS 18 HE3 0.02 0.06 -0.02 -0.04 2.99 3.02 2kl2A11 VAL 19 H -0.01 0.57 -0.37 -0.55 8.24 7.88 2kl2A11 VAL 19 HA 0.03 0.01 0.32 -0.75 4.13 3.74 2kl2A11 VAL 19 HB -0.13 0.11 0.16 -0.04 2.12 2.22 2kl2A11 VAL 19 HG13 -0.09 -0.04 -0.09 -0.04 0.97 0.71 2kl2A11 VAL 19 HG23 -0.49 -0.01 0.03 -0.04 0.95 0.44 2kl2A11 MET 20 H -0.02 0.46 -0.25 -0.55 8.47 8.11 2kl2A11 MET 20 HA -0.03 0.16 0.40 -0.75 4.52 4.30 2kl2A11 MET 20 HB2 -0.15 -0.03 0.03 -0.04 2.15 1.96 2kl2A11 MET 20 HB3 -0.18 -0.06 -0.04 -0.04 2.03 1.71 2kl2A11 MET 20 HG2 -0.21 0.06 0.02 -0.04 2.63 2.46 2kl2A11 MET 20 HG3 -0.03 0.04 -0.27 -0.04 2.56 2.26 2kl2A11 MET 20 HE3 -1.33 -0.02 -0.08 -0.04 2.10 0.63 2kl2A11 LEU 21 H 0.03 0.47 -0.40 -0.55 8.37 7.91 2kl2A11 LEU 21 HA 0.02 0.11 0.65 -0.75 4.35 4.37 2kl2A11 LEU 21 HB2 0.02 0.13 0.09 -0.04 1.64 1.83 2kl2A11 LEU 21 HB3 0.01 -0.06 0.13 -0.04 1.64 1.69 2kl2A11 LEU 21 HG 0.11 0.07 -0.06 -0.04 1.64 1.71 2kl2A11 LEU 21 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2kl2A11 LEU 21 HD23 0.10 0.01 -0.09 -0.04 0.89 0.87 2kl2A11 ASP 22 H -0.03 0.33 -0.36 -0.55 8.40 7.80 2kl2A11 ASP 22 HA -0.10 0.10 0.83 -0.75 4.63 4.70 2kl2A11 ASP 22 HB2 -0.50 0.16 0.21 -0.04 2.71 2.55 2kl2A11 ASP 22 HB3 -0.57 -0.12 0.08 -0.04 2.70 2.05 2kl2A11 HIS 23 H 0.03 0.27 -0.03 -0.55 8.41 8.14 2kl2A11 HIS 23 HA -0.06 0.33 0.26 -0.75 4.63 4.40 2kl2A11 HIS 23 HB2 -0.04 0.07 0.07 -0.04 3.26 3.32 2kl2A11 HIS 23 HB3 -0.06 -0.02 0.06 -0.04 3.20 3.14 2kl2A11 HIS 23 HD2 -0.02 0.03 -0.08 -0.04 6.97 6.86 2kl2A11 HIS 23 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 2kl2A11 SER 24 H -0.16 0.04 -0.46 -0.55 8.46 7.33 2kl2A11 SER 24 HA -0.18 0.05 0.50 -0.75 4.49 4.10 2kl2A11 SER 24 HB2 -0.27 -0.01 0.02 -0.04 3.95 3.64 2kl2A11 SER 24 HB3 -0.14 0.04 -0.01 -0.04 3.93 3.78 2kl2A11 HIS 25 H -0.30 0.62 -0.17 -0.55 8.41 8.02 2kl2A11 HIS 25 HA -0.21 0.06 0.60 -0.75 4.63 4.33 2kl2A11 HIS 25 HB2 -0.23 0.26 0.10 -0.04 3.26 3.35 2kl2A11 HIS 25 HB3 -0.52 -0.10 0.13 -0.04 3.20 2.66 2kl2A11 HIS 25 HD2 -0.23 0.00 -0.10 -0.04 6.97 6.60 2kl2A11 HIS 25 HE1 -0.15 -0.04 0.01 -0.04 7.75 7.53 2kl2A11 GLY 26 H -0.15 0.32 -0.59 -0.55 8.43 7.46 2kl2A11 GLY 26 HA2 -0.14 0.01 0.24 -0.51 4.01 3.60 2kl2A11 GLY 26 HA3 -0.02 -0.06 0.53 -0.51 4.01 3.94 2kl2A11 LEU 27 H 0.00 -0.10 0.18 -0.55 8.37 7.91 2kl2A11 LEU 27 HA 0.20 0.18 0.57 -0.75 4.35 4.55 2kl2A11 LEU 27 HB2 0.15 0.01 0.07 -0.04 1.64 1.83 2kl2A11 LEU 27 HB3 0.06 -0.16 0.11 -0.04 1.64 1.61 2kl2A11 LEU 27 HG 0.10 0.02 -0.09 -0.04 1.64 1.63 2kl2A11 LEU 27 HD13 0.06 -0.02 -0.35 -0.04 0.93 0.57 2kl2A11 LEU 27 HD23 0.10 0.01 -0.03 -0.04 0.89 0.93 2kl2A11 ALA 28 H 0.07 0.28 0.18 -0.55 8.40 8.38 2kl2A11 ALA 28 HA 0.05 0.25 0.66 -0.75 4.34 4.55 2kl2A11 ALA 28 HB3 -0.18 0.02 -0.01 -0.04 1.41 1.20 2kl2A11 ALA 29 H 0.18 0.77 0.25 -0.55 8.40 9.05 2kl2A11 ALA 29 HA 0.17 0.11 0.90 -0.75 4.34 4.77 2kl2A11 ALA 29 HB3 0.07 0.02 -0.02 -0.04 1.41 1.43 2kl2A11 PHE 30 H 0.26 0.16 0.16 -0.55 8.34 8.37 2kl2A11 PHE 30 HA -0.43 0.06 0.47 -0.75 4.62 3.96 2kl2A11 PHE 30 HB2 -0.02 0.02 0.16 -0.04 3.15 3.27 2kl2A11 PHE 30 HB3 -0.07 0.00 0.22 -0.04 3.06 3.17 2kl2A11 PHE 30 HD2 -0.11 -0.08 -0.15 -0.04 7.28 6.90 2kl2A11 PHE 30 HE2 -0.08 -0.03 -0.11 -0.04 7.38 7.12 2kl2A11 PHE 30 HZ -0.07 -0.01 -0.07 -0.04 7.32 7.12 2kl2A11 ARG 31 H -0.33 0.67 0.47 -0.55 8.46 8.71 2kl2A11 ARG 31 HA -0.26 0.16 0.85 -0.75 4.34 4.34 2kl2A11 ARG 31 HB2 -0.08 -0.01 -0.02 -0.04 1.90 1.74 2kl2A11 ARG 31 HB3 -0.17 0.03 0.09 -0.04 1.80 1.72 2kl2A11 ARG 31 HG2 -0.52 -0.01 -0.03 -0.04 1.67 1.06 2kl2A11 ARG 31 HG3 -1.67 -0.10 -0.05 -0.04 1.67 -0.18 2kl2A11 ARG 31 HD2 -0.64 0.06 -0.28 -0.04 3.22 2.33 2kl2A11 ARG 31 HD3 -0.41 0.18 -0.16 -0.04 3.22 2.79 2kl2A11 GLY 32 H 0.11 0.17 -0.12 -0.55 8.43 8.04 2kl2A11 GLY 32 HA2 0.07 -0.04 0.10 -0.51 4.01 3.64 2kl2A11 GLY 32 HA3 -0.07 0.22 0.47 -0.51 4.01 4.12 2kl2A11 ARG 33 H 0.12 0.35 0.26 -0.55 8.46 8.64 2kl2A11 ARG 33 HA -0.02 0.04 1.06 -0.75 4.34 4.67 2kl2A11 ARG 33 HB2 0.11 -0.06 -0.10 -0.04 1.90 1.81 2kl2A11 ARG 33 HB3 0.09 0.14 0.14 -0.04 1.80 2.13 2kl2A11 ARG 33 HG2 0.05 0.07 0.08 -0.04 1.67 1.82 2kl2A11 ARG 33 HG3 0.22 -0.07 -0.40 -0.04 1.67 1.38 2kl2A11 ARG 33 HD2 0.22 -0.01 -0.07 -0.04 3.22 3.32 2kl2A11 ARG 33 HD3 0.15 -0.04 -0.11 -0.04 3.22 3.18 2kl2A11 GLY 34 H 0.15 0.62 0.14 -0.55 8.43 8.80 2kl2A11 GLY 34 HA2 0.13 -0.02 0.42 -0.51 4.01 4.03 2kl2A11 GLY 34 HA3 0.20 0.18 0.34 -0.51 4.01 4.22 2kl2A11 CYS 35 H 0.04 0.32 0.24 -0.55 8.50 8.56 2kl2A11 CYS 35 HA 0.26 0.32 0.68 -0.75 4.58 5.08 2kl2A11 CYS 35 HB2 0.08 0.10 -0.28 -0.04 2.97 2.84 2kl2A11 CYS 35 HB3 0.11 -0.02 -0.16 -0.04 2.97 2.87 2kl2A11 THR 36 H 0.01 0.56 0.18 -0.55 8.28 8.48 2kl2A11 THR 36 HA -0.09 0.14 1.00 -0.75 4.39 4.69 2kl2A11 THR 36 HB 0.30 0.09 0.18 -0.04 4.32 4.84 2kl2A11 THR 36 HG23 -0.15 0.03 0.06 -0.04 1.22 1.12 2kl2A11 VAL 37 H -0.05 0.16 0.04 -0.55 8.24 7.84 2kl2A11 VAL 37 HA -0.02 0.09 0.54 -0.75 4.13 3.98 2kl2A11 VAL 37 HB -0.04 0.02 -0.04 -0.04 2.12 2.01 2kl2A11 VAL 37 HG13 -0.02 0.00 -0.01 -0.04 0.97 0.90 2kl2A11 VAL 37 HG23 -0.05 -0.00 -0.04 -0.04 0.95 0.81 2kl2A11 GLU 38 H -0.08 0.03 -0.21 -0.55 8.60 7.79 2kl2A11 GLU 38 HA -0.22 0.04 0.58 -0.75 4.29 3.94 2kl2A11 GLU 38 HB2 -0.18 -0.06 0.10 -0.04 2.09 1.91 2kl2A11 GLU 38 HB3 -0.81 0.07 -0.04 -0.04 1.99 1.18 2kl2A11 GLU 38 HG2 -0.46 -0.02 0.04 -0.04 2.34 1.87 2kl2A11 GLU 38 HG3 -0.23 0.01 0.04 -0.04 2.34 2.12 2kl2A11 SER 39 H -0.25 0.05 0.09 -0.55 8.46 7.80 2kl2A11 SER 39 HA -0.07 0.13 -0.04 -0.75 4.49 3.75 2kl2A11 SER 39 HB2 -0.16 -0.10 -0.45 -0.04 3.95 3.19 2kl2A11 SER 39 HB3 -0.05 0.21 -0.53 -0.04 3.93 3.52 2kl2A11 PHE 40 H 0.03 0.58 0.24 -0.55 8.34 8.64 2kl2A11 PHE 40 HA -0.15 0.44 0.87 -0.75 4.62 5.03 2kl2A11 PHE 40 HB2 -0.04 -0.07 0.00 -0.04 3.15 3.01 2kl2A11 PHE 40 HB3 -0.03 0.10 -0.02 -0.04 3.06 3.06 2kl2A11 PHE 40 HD2 -0.08 0.03 -0.16 -0.04 7.28 7.03 2kl2A11 PHE 40 HE2 -0.21 -0.03 -0.09 -0.04 7.38 7.01 2kl2A11 PHE 40 HZ -0.07 -0.09 -0.05 -0.04 7.32 7.07 2kl2A11 PRO 41 HA -0.35 -0.00 0.62 -0.51 4.44 4.20 2kl2A11 PRO 41 HB2 -0.01 -0.04 0.04 -0.04 2.28 2.22 2kl2A11 PRO 41 HB3 -0.16 0.07 0.07 -0.04 2.02 1.96 2kl2A11 PRO 41 HG2 0.00 -0.10 0.28 -0.04 2.03 2.17 2kl2A11 PRO 41 HG3 -0.10 0.00 0.06 -0.04 2.03 1.95 2kl2A11 PRO 41 HD2 0.23 0.05 0.34 -0.04 3.68 4.25 2kl2A11 PRO 41 HD3 -0.07 0.38 0.32 -0.04 3.65 4.25 2kl2A11 LEU 42 H 0.01 0.20 0.27 -0.55 8.37 8.30 2kl2A11 LEU 42 HA 0.14 0.30 1.05 -0.75 4.35 5.08 2kl2A11 LEU 42 HB2 0.07 0.02 -0.09 -0.04 1.64 1.60 2kl2A11 LEU 42 HB3 0.06 0.15 0.21 -0.04 1.64 2.02 2kl2A11 LEU 42 HG -0.14 -0.07 -0.17 -0.04 1.64 1.22 2kl2A11 LEU 42 HD13 -0.07 -0.05 -0.26 -0.04 0.93 0.51 2kl2A11 LEU 42 HD23 0.32 0.03 -0.12 -0.04 0.89 1.07 2kl2A11 VAL 43 H 0.13 0.55 0.21 -0.55 8.24 8.58 2kl2A11 VAL 43 HA 0.09 0.17 0.82 -0.75 4.13 4.46 2kl2A11 VAL 43 HB 0.05 0.00 -0.07 -0.04 2.12 2.06 2kl2A11 VAL 43 HG13 0.27 0.08 -0.29 -0.04 0.97 0.99 2kl2A11 VAL 43 HG23 0.10 0.00 -0.07 -0.04 0.95 0.94 2kl2A11 ILE 44 H -0.07 0.27 0.13 -0.55 8.25 8.04 2kl2A11 ILE 44 HA -0.06 0.15 0.80 -0.75 4.18 4.31 2kl2A11 ILE 44 HB -0.16 0.02 0.07 -0.04 1.89 1.78 2kl2A11 ILE 44 HG12 -0.14 0.03 -0.13 -0.04 1.49 1.22 2kl2A11 ILE 44 HG13 -0.07 -0.01 -0.22 -0.04 1.21 0.87 2kl2A11 ILE 44 HG23 -0.04 0.01 -0.37 -0.04 0.93 0.49 2kl2A11 ILE 44 HD13 -0.51 -0.00 -0.15 -0.04 0.88 0.17 2kl2A11 ALA 45 H -0.04 0.59 0.20 -0.55 8.40 8.59 2kl2A11 ALA 45 HA -0.11 0.16 0.70 -0.75 4.34 4.34 2kl2A11 ALA 45 HB3 -0.97 -0.00 -0.06 -0.04 1.41 0.34 2kl2A11 GLY 46 H 0.08 0.10 0.11 -0.55 8.43 8.17 2kl2A11 GLY 46 HA2 0.23 0.05 0.39 -0.51 4.01 4.17 2kl2A11 GLY 46 HA3 0.27 0.12 0.51 -0.51 4.01 4.40 2kl2A11 GLU 47 H 0.14 0.18 0.12 -0.55 8.60 8.50 2kl2A11 GLU 47 HA -0.01 0.13 0.28 -0.75 4.29 3.94 2kl2A11 GLU 47 HB2 0.05 -0.04 0.12 -0.04 2.09 2.18 2kl2A11 GLU 47 HB3 -0.00 0.04 0.06 -0.04 1.99 2.04 2kl2A11 GLU 47 HG2 -0.18 0.04 0.13 -0.04 2.34 2.28 2kl2A11 GLU 47 HG3 -0.04 0.01 0.07 -0.04 2.34 2.34 2kl2A11 HIS 48 H 0.13 0.03 -0.66 -0.55 8.41 7.37 2kl2A11 HIS 48 HA -0.07 0.24 0.81 -0.75 4.63 4.86 2kl2A11 HIS 48 HB2 0.02 -0.07 -0.08 -0.04 3.26 3.09 2kl2A11 HIS 48 HB3 -0.19 -0.00 0.07 -0.04 3.20 3.03 2kl2A11 HIS 48 HD2 0.01 -0.09 -0.13 -0.04 6.97 6.72 2kl2A11 HIS 48 HE1 -0.07 -0.07 0.00 -0.04 7.75 7.57 2kl2A11 ASN 49 H 0.06 0.25 -0.19 -0.55 8.53 8.10 2kl2A11 ASN 49 HA 0.04 0.06 0.14 -0.75 4.76 4.24 2kl2A11 ASN 49 HB2 0.07 0.22 -0.37 -0.04 2.88 2.77 2kl2A11 ASN 49 HB3 0.07 -0.07 -0.33 -0.04 2.79 2.41 2kl2A11 ASN 49 HD21 0.02 0.01 -0.15 -0.04 7.03 6.86 2kl2A11 ASN 49 HD22 0.03 0.03 -0.07 -0.04 7.74 7.68 2kl2A11 ILE 50 H 0.05 0.68 0.04 -0.55 8.25 8.47 2kl2A11 ILE 50 HA -0.12 0.15 0.55 -0.75 4.18 4.01 2kl2A11 ILE 50 HB 0.13 -0.01 0.03 -0.04 1.89 2.00 2kl2A11 ILE 50 HG12 0.17 0.09 -0.22 -0.04 1.49 1.49 2kl2A11 ILE 50 HG13 0.20 -0.16 -0.54 -0.04 1.21 0.66 2kl2A11 ILE 50 HG23 -0.70 0.01 -0.12 -0.04 0.93 0.09 2kl2A11 ILE 50 HD13 0.20 -0.03 -0.08 -0.04 0.88 0.93 2kl2A11 PRO 51 HA -0.06 0.12 0.65 -0.51 4.44 4.64 2kl2A11 PRO 51 HB2 0.22 0.04 -0.15 -0.04 2.28 2.35 2kl2A11 PRO 51 HB3 0.13 -0.01 -0.02 -0.04 2.02 2.08 2kl2A11 PRO 51 HG2 -0.27 0.01 0.11 -0.04 2.03 1.84 2kl2A11 PRO 51 HG3 -0.07 0.01 0.09 -0.04 2.03 2.01 2kl2A11 PRO 51 HD2 -0.24 0.06 0.29 -0.04 3.68 3.75 2kl2A11 PRO 51 HD3 -0.06 0.18 -0.05 -0.04 3.65 3.68 2kl2A11 TRP 52 H 0.12 0.69 0.33 -0.55 7.97 8.56 2kl2A11 TRP 52 HA 0.16 0.12 0.73 -0.75 4.62 4.88 2kl2A11 TRP 52 HB2 -0.15 0.02 0.05 -0.04 3.23 3.11 2kl2A11 TRP 52 HB3 0.05 -0.05 -0.08 -0.04 3.23 3.11 2kl2A11 TRP 52 HD1 -0.74 0.04 0.02 -0.04 7.22 6.50 2kl2A11 TRP 52 HE1 -0.45 -0.08 -0.22 -0.04 10.20 9.42 2kl2A11 TRP 52 HE3 -0.62 -0.02 -0.13 -0.04 7.59 6.79 2kl2A11 TRP 52 HZ2 0.09 -0.07 -0.08 -0.04 7.44 7.33 2kl2A11 TRP 52 HZ3 -0.82 0.08 -0.38 -0.04 7.13 5.97 2kl2A11 TRP 52 HH2 -0.02 -0.01 -0.07 -0.04 7.19 7.05 2kl2A11 LEU 53 H 0.62 0.18 -0.04 -0.55 8.37 8.58 2kl2A11 LEU 53 HA 0.22 0.39 1.05 -0.75 4.35 5.25 2kl2A11 LEU 53 HB2 0.30 -0.05 0.01 -0.04 1.64 1.86 2kl2A11 LEU 53 HB3 0.19 0.04 0.22 -0.04 1.64 2.04 2kl2A11 LEU 53 HG 0.07 -0.03 -0.04 -0.04 1.64 1.59 2kl2A11 LEU 53 HD13 -0.22 -0.02 -0.09 -0.04 0.93 0.56 2kl2A11 LEU 53 HD23 -0.16 0.07 -0.14 -0.04 0.89 0.62 2kl2A11 LEU 54 H 0.13 0.58 0.14 -0.55 8.37 8.67 2kl2A11 LEU 54 HA 0.18 0.01 0.68 -0.75 4.35 4.48 2kl2A11 LEU 54 HB2 -0.23 0.05 0.01 -0.04 1.64 1.42 2kl2A11 LEU 54 HB3 -0.76 0.00 0.02 -0.04 1.64 0.86 2kl2A11 LEU 54 HG 0.05 0.16 0.00 -0.04 1.64 1.81 2kl2A11 LEU 54 HD13 -0.20 0.02 -0.14 -0.04 0.93 0.56 2kl2A11 LEU 54 HD23 0.33 -0.06 -0.17 -0.04 0.89 0.95 2kl2A11 TYR 55 H 0.30 0.54 0.29 -0.55 8.29 8.87 2kl2A11 TYR 55 HA 0.03 0.08 0.42 -0.75 4.56 4.33 2kl2A11 TYR 55 HB2 0.12 -0.06 0.05 -0.04 3.06 3.13 2kl2A11 TYR 55 HB3 0.16 0.01 0.22 -0.04 2.98 3.33 2kl2A11 TYR 55 HD2 0.02 0.01 -0.03 -0.04 7.15 7.11 2kl2A11 TYR 55 HE2 0.07 -0.02 -0.07 -0.04 6.85 6.79 2kl2A11 LEU 56 H 0.27 0.49 0.10 -0.55 8.37 8.68 2kl2A11 LEU 56 HA -0.00 0.17 0.87 -0.75 4.35 4.63 2kl2A11 LEU 56 HB2 -0.05 -0.09 -0.19 -0.04 1.64 1.27 2kl2A11 LEU 56 HB3 -0.04 0.03 0.18 -0.04 1.64 1.77 2kl2A11 LEU 56 HG -0.03 -0.04 -0.03 -0.04 1.64 1.50 2kl2A11 LEU 56 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.81 2kl2A11 LEU 56 HD23 0.06 0.01 -0.03 -0.04 0.89 0.90 2kl2A11 PRO 57 HA -0.92 0.18 0.50 -0.51 4.44 3.69 2kl2A11 PRO 57 HB2 -0.30 -0.01 0.00 -0.04 2.28 1.93 2kl2A11 PRO 57 HB3 -0.44 -0.02 0.07 -0.04 2.02 1.59 2kl2A11 PRO 57 HG2 -0.16 0.03 0.04 -0.04 2.03 1.90 2kl2A11 PRO 57 HG3 -0.22 0.01 0.03 -0.04 2.03 1.81 2kl2A11 PRO 57 HD2 -0.13 0.14 0.15 -0.04 3.68 3.80 2kl2A11 PRO 57 HD3 -0.30 0.09 -0.11 -0.04 3.65 3.28 2kl2A11 GLY 58 H -0.42 0.21 0.21 -0.55 8.43 7.88 2kl2A11 GLY 58 HA2 -0.17 -0.10 0.34 -0.51 4.01 3.57 2kl2A11 GLY 58 HA3 -0.14 0.03 0.39 -0.51 4.01 3.79 2kl2A11 LYS 59 H -0.19 0.54 -0.45 -0.55 8.42 7.76 2kl2A11 LYS 59 HA -0.11 0.09 0.81 -0.75 4.32 4.36 2kl2A11 LYS 59 HB2 -0.07 0.01 -0.18 -0.04 1.87 1.59 2kl2A11 LYS 59 HB3 -0.13 0.06 0.02 -0.04 1.79 1.69 2kl2A11 LYS 59 HG2 -0.03 -0.01 -0.06 -0.04 1.46 1.31 2kl2A11 LYS 59 HG3 -0.15 -0.01 -0.14 -0.04 1.46 1.12 2kl2A11 LYS 59 HD2 0.12 -0.01 -0.01 -0.04 1.69 1.74 2kl2A11 LYS 59 HD3 0.02 0.03 0.03 -0.04 1.68 1.73 2kl2A11 LYS 59 HE2 0.00 0.03 -0.07 -0.04 2.99 2.91 2kl2A11 LYS 59 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.95 2kl2A11 GLY 60 H -0.24 0.17 0.02 -0.55 8.43 7.83 2kl2A11 GLY 60 HA2 -1.07 -0.03 0.23 -0.51 4.01 2.64 2kl2A11 GLY 60 HA3 -0.65 0.27 0.47 -0.51 4.01 3.59 2kl2A11 HIS 61 H -0.14 0.57 0.29 -0.55 8.41 8.59 2kl2A11 HIS 61 HA -0.01 0.14 0.77 -0.75 4.63 4.78 2kl2A11 HIS 61 HB2 0.05 0.16 -0.14 -0.04 3.26 3.28 2kl2A11 HIS 61 HB3 0.03 -0.07 0.07 -0.04 3.20 3.19 2kl2A11 HIS 61 HD2 0.11 -0.04 -0.41 -0.04 6.97 6.58 2kl2A11 HIS 61 HE1 0.15 0.01 -0.06 -0.04 7.75 7.80 2kl2A11 CYS 62 H 0.11 0.09 0.13 -0.55 8.50 8.28 2kl2A11 CYS 62 HA 0.06 0.33 0.60 -0.75 4.58 4.82 2kl2A11 CYS 62 HB2 0.04 -0.10 0.15 -0.04 2.97 3.02 2kl2A11 CYS 62 HB3 0.04 0.01 -0.10 -0.04 2.97 2.88 2kl2A11 VAL 63 H 0.11 0.23 0.30 -0.55 8.24 8.34 2kl2A11 VAL 63 HA 0.02 0.21 0.49 -0.75 4.13 4.09 2kl2A11 VAL 63 HB 0.16 -0.09 0.20 -0.04 2.12 2.34 2kl2A11 VAL 63 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.77 2kl2A11 VAL 63 HG23 0.10 0.05 0.02 -0.04 0.95 1.08 2kl2A11 THR 64 H 0.03 0.74 0.48 -0.55 8.28 8.98 2kl2A11 THR 64 HA 0.21 0.07 0.82 -0.75 4.39 4.74 2kl2A11 THR 64 HB 0.09 -0.02 0.11 -0.04 4.32 4.46 2kl2A11 THR 64 HG23 0.07 0.03 -0.00 -0.04 1.22 1.28 2kl2A11 GLY 65 H 0.19 0.62 0.44 -0.55 8.43 9.14 2kl2A11 GLY 65 HA2 -0.07 -0.03 0.66 -0.51 4.01 4.06 2kl2A11 GLY 65 HA3 -0.44 0.04 0.15 -0.51 4.01 3.25 2kl2A11 GLU 66 H -0.46 0.11 0.21 -0.55 8.60 7.92 2kl2A11 GLU 66 HA -0.16 0.09 1.06 -0.75 4.29 4.53 2kl2A11 GLU 66 HB2 -0.78 0.10 0.11 -0.04 2.09 1.48 2kl2A11 GLU 66 HB3 -0.37 -0.07 -0.03 -0.04 1.99 1.48 2kl2A11 GLU 66 HG2 -0.48 -0.09 -0.12 -0.04 2.34 1.60 2kl2A11 GLU 66 HG3 -1.05 0.02 -0.44 -0.04 2.34 0.82 2kl2A11 ILE 67 H -0.37 0.66 0.09 -0.55 8.25 8.07 2kl2A11 ILE 67 HA 0.06 0.26 0.87 -0.75 4.18 4.62 2kl2A11 ILE 67 HB -0.00 0.19 -0.09 -0.04 1.89 1.94 2kl2A11 ILE 67 HG12 0.27 0.04 -0.23 -0.04 1.49 1.53 2kl2A11 ILE 67 HG13 0.17 -0.24 -0.80 -0.04 1.21 0.30 2kl2A11 ILE 67 HG23 0.24 0.01 -0.14 -0.04 0.93 1.00 2kl2A11 ILE 67 HD13 0.30 0.03 -0.15 -0.04 0.88 1.02 2kl2A11 TYR 68 H 0.08 0.28 -0.01 -0.55 8.29 8.08 2kl2A11 TYR 68 HA -0.08 0.17 0.93 -0.75 4.56 4.83 2kl2A11 TYR 68 HB2 -0.04 -0.04 -0.06 -0.04 3.06 2.88 2kl2A11 TYR 68 HB3 -0.03 0.09 -0.15 -0.04 2.98 2.85 2kl2A11 TYR 68 HD2 -0.11 -0.05 -0.35 -0.04 7.15 6.60 2kl2A11 TYR 68 HE2 -0.15 0.02 -0.09 -0.04 6.85 6.59 2kl2A11 GLU 69 H 0.12 0.69 0.32 -0.55 8.60 9.18 2kl2A11 GLU 69 HA -0.05 0.06 0.69 -0.75 4.29 4.23 2kl2A11 GLU 69 HB2 0.19 0.04 0.10 -0.04 2.09 2.38 2kl2A11 GLU 69 HB3 0.07 -0.03 0.13 -0.04 1.99 2.12 2kl2A11 GLU 69 HG2 -0.19 -0.01 -0.02 -0.04 2.34 2.08 2kl2A11 GLU 69 HG3 -0.04 0.03 -0.02 -0.04 2.34 2.26 2kl2A11 VAL 70 H -0.02 0.44 0.16 -0.55 8.24 8.26 2kl2A11 VAL 70 HA 0.04 0.17 0.63 -0.75 4.13 4.22 2kl2A11 VAL 70 HB 0.03 -0.01 0.24 -0.04 2.12 2.34 2kl2A11 VAL 70 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.75 2kl2A11 VAL 70 HG23 0.06 0.05 -0.05 -0.04 0.95 0.97 2kl2A11 ASP 71 H 0.03 0.23 0.27 -0.55 8.40 8.37 2kl2A11 ASP 71 HA 0.01 0.48 0.80 -0.75 4.63 5.17 2kl2A11 ASP 71 HB2 0.01 0.07 0.24 -0.04 2.71 2.99 2kl2A11 ASP 71 HB3 0.03 0.09 0.14 -0.04 2.70 2.91 2kl2A11 GLU 72 H 0.00 0.20 0.16 -0.55 8.60 8.42 2kl2A11 GLU 72 HA -0.00 0.15 0.50 -0.75 4.29 4.18 2kl2A11 GLU 72 HB2 -0.00 -0.03 0.16 -0.04 2.09 2.17 2kl2A11 GLU 72 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.97 2kl2A11 GLU 72 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 2kl2A11 GLU 72 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.32 2kl2A11 GLN 73 H -0.00 0.06 -0.04 -0.55 8.47 7.94 2kl2A11 GLN 73 HA 0.02 0.11 0.35 -0.75 4.36 4.08 2kl2A11 GLN 73 HB2 -0.04 -0.16 0.10 -0.04 2.15 2.01 2kl2A11 GLN 73 HB3 -0.02 0.21 -0.16 -0.04 2.02 2.01 2kl2A11 GLN 73 HG2 -0.03 -0.07 0.06 -0.04 2.40 2.32 2kl2A11 GLN 73 HG3 -0.05 0.11 -0.01 -0.04 2.39 2.40 2kl2A11 GLN 73 HE21 0.00 0.08 -0.01 -0.04 6.97 7.00 2kl2A11 GLN 73 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 2kl2A11 MET 74 H 0.02 -0.09 -0.27 -0.55 8.47 7.58 2kl2A11 MET 74 HA 0.10 0.26 0.47 -0.75 4.52 4.60 2kl2A11 MET 74 HB2 0.02 -0.11 -0.02 -0.04 2.15 2.00 2kl2A11 MET 74 HB3 0.03 0.04 0.19 -0.04 2.03 2.25 2kl2A11 MET 74 HG2 -0.02 0.11 -0.07 -0.04 2.63 2.60 2kl2A11 MET 74 HG3 0.01 -0.04 -0.21 -0.04 2.56 2.27 2kl2A11 MET 74 HE3 0.00 -0.00 -0.55 -0.04 2.10 1.51 2kl2A11 LEU 75 H 0.03 0.52 -0.04 -0.55 8.37 8.34 2kl2A11 LEU 75 HA 0.05 -0.02 0.38 -0.75 4.35 4.01 2kl2A11 LEU 75 HB2 0.01 0.13 0.10 -0.04 1.64 1.83 2kl2A11 LEU 75 HB3 -0.01 0.03 -0.08 -0.04 1.64 1.53 2kl2A11 LEU 75 HG 0.05 0.02 -0.03 -0.04 1.64 1.63 2kl2A11 LEU 75 HD13 -0.17 0.00 -0.07 -0.04 0.93 0.65 2kl2A11 LEU 75 HD23 0.07 -0.02 0.00 -0.04 0.89 0.90 2kl2A11 ARG 76 H 0.04 0.45 -0.47 -0.55 8.46 7.92 2kl2A11 ARG 76 HA 0.02 0.02 0.52 -0.75 4.34 4.15 2kl2A11 ARG 76 HB2 0.04 0.06 0.13 -0.04 1.90 2.09 2kl2A11 ARG 76 HB3 0.04 -0.03 -0.08 -0.04 1.80 1.69 2kl2A11 ARG 76 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.58 2kl2A11 ARG 76 HG3 0.01 0.06 -0.10 -0.04 1.67 1.59 2kl2A11 ARG 76 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.10 2kl2A11 ARG 76 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 2kl2A11 PHE 77 H 0.15 0.62 0.04 -0.55 8.34 8.59 2kl2A11 PHE 77 HA -0.03 0.03 0.47 -0.75 4.62 4.34 2kl2A11 PHE 77 HB2 -0.06 0.11 0.18 -0.04 3.15 3.34 2kl2A11 PHE 77 HB3 -0.08 0.08 0.26 -0.04 3.06 3.28 2kl2A11 PHE 77 HD2 -0.14 0.01 -0.02 -0.04 7.28 7.09 2kl2A11 PHE 77 HE2 -0.26 -0.01 -0.07 -0.04 7.38 7.00 2kl2A11 PHE 77 HZ -0.64 -0.02 -0.04 -0.04 7.32 6.58 2kl2A11 LEU 78 H -0.13 0.60 -0.03 -0.55 8.37 8.26 2kl2A11 LEU 78 HA -0.64 -0.02 0.37 -0.75 4.35 3.30 2kl2A11 LEU 78 HB2 -0.07 0.16 0.11 -0.04 1.64 1.81 2kl2A11 LEU 78 HB3 -0.20 -0.04 -0.00 -0.04 1.64 1.35 2kl2A11 LEU 78 HG -0.27 -0.09 0.01 -0.04 1.64 1.25 2kl2A11 LEU 78 HD13 -0.26 0.04 -0.04 -0.04 0.93 0.63 2kl2A11 LEU 78 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.71 2kl2A11 ASP 79 H -0.07 0.39 -0.53 -0.55 8.40 7.64 2kl2A11 ASP 79 HA -0.04 -0.08 0.28 -0.75 4.63 4.04 2kl2A11 ASP 79 HB2 0.06 0.25 0.22 -0.04 2.71 3.19 2kl2A11 ASP 79 HB3 0.02 0.11 0.03 -0.04 2.70 2.81 2kl2A11 ASP 80 H -0.17 0.48 -0.67 -0.55 8.40 7.49 2kl2A11 ASP 80 HA -0.04 0.10 0.69 -0.75 4.63 4.62 2kl2A11 ASP 80 HB2 0.01 0.04 -0.07 -0.04 2.71 2.65 2kl2A11 ASP 80 HB3 0.04 0.07 0.08 -0.04 2.70 2.86 2kl2A11 PHE 81 H -0.22 0.34 0.07 -0.55 8.34 7.98 2kl2A11 PHE 81 HA -0.25 0.18 0.83 -0.75 4.62 4.62 2kl2A11 PHE 81 HB2 -1.12 0.09 -0.02 -0.04 3.15 2.05 2kl2A11 PHE 81 HB3 -0.64 -0.01 0.18 -0.04 3.06 2.55 2kl2A11 PHE 81 HD2 -0.24 0.02 -0.06 -0.04 7.28 6.96 2kl2A11 PHE 81 HE2 -0.11 -0.02 -0.02 -0.04 7.38 7.18 2kl2A11 PHE 81 HZ -0.07 -0.04 -0.02 -0.04 7.32 7.16 2kl2A11 GLU 82 H -0.30 0.43 0.21 -0.55 8.60 8.39 2kl2A11 GLU 82 HA -0.43 0.13 0.34 -0.75 4.29 3.57 2kl2A11 GLU 82 HB2 -0.43 -0.06 -0.02 -0.04 2.09 1.54 2kl2A11 GLU 82 HB3 -0.92 0.03 0.09 -0.04 1.99 1.15 2kl2A11 GLU 82 HG2 -0.69 0.22 0.09 -0.04 2.34 1.92 2kl2A11 GLU 82 HG3 -0.91 -0.03 -0.02 -0.04 2.34 1.34 2kl2A11 ASP 83 H -0.16 0.11 -0.86 -0.55 8.40 6.95 2kl2A11 ASP 83 HA -0.03 0.13 0.16 -0.75 4.63 4.14 2kl2A11 ASP 83 HB2 -0.02 0.05 -0.08 -0.04 2.71 2.61 2kl2A11 ASP 83 HB3 0.09 -0.00 0.23 -0.04 2.70 2.98 2kl2A11 CYS 84 H -0.04 0.02 -0.37 -0.55 8.50 7.56 2kl2A11 CYS 84 HA 0.16 0.19 0.60 -0.75 4.58 4.78 2kl2A11 CYS 84 HB2 0.24 0.01 -0.02 -0.04 2.97 3.16 2kl2A11 CYS 84 HB3 0.25 -0.04 -0.23 -0.04 2.97 2.91 2kl2A11 PRO 85 HA 0.14 0.11 0.49 -0.51 4.44 4.67 2kl2A11 PRO 85 HB2 0.05 0.03 0.08 -0.04 2.28 2.41 2kl2A11 PRO 85 HB3 0.06 -0.04 0.15 -0.04 2.02 2.16 2kl2A11 PRO 85 HG2 0.04 0.04 -0.04 -0.04 2.03 2.03 2kl2A11 PRO 85 HG3 0.03 0.01 0.07 -0.04 2.03 2.10 2kl2A11 PRO 85 HD2 0.04 0.13 0.43 -0.04 3.68 4.23 2kl2A11 PRO 85 HD3 0.05 0.08 0.10 -0.04 3.65 3.84 2kl2A11 SER 86 H 0.07 0.19 -0.27 -0.55 8.46 7.91 2kl2A11 SER 86 HA 0.04 0.00 0.45 -0.75 4.49 4.23 2kl2A11 SER 86 HB2 0.05 0.15 0.13 -0.04 3.95 4.24 2kl2A11 SER 86 HB3 0.06 -0.03 0.02 -0.04 3.93 3.94 2kl2A11 MET 87 H 0.15 0.63 0.05 -0.55 8.47 8.76 2kl2A11 MET 87 HA 0.15 0.04 0.51 -0.75 4.52 4.47 2kl2A11 MET 87 HB2 0.34 0.18 0.08 -0.04 2.15 2.71 2kl2A11 MET 87 HB3 0.55 -0.05 -0.04 -0.04 2.03 2.44 2kl2A11 MET 87 HG2 0.21 -0.04 -0.02 -0.04 2.63 2.74 2kl2A11 MET 87 HG3 0.15 0.01 0.04 -0.04 2.56 2.72 2kl2A11 MET 87 HE3 0.17 0.01 -0.11 -0.04 2.10 2.13 2kl2A11 TYR 88 H 0.39 0.09 -0.16 -0.55 8.29 8.06 2kl2A11 TYR 88 HA 0.34 0.17 0.82 -0.75 4.56 5.14 2kl2A11 TYR 88 HB2 0.11 -0.11 -0.09 -0.04 3.06 2.93 2kl2A11 TYR 88 HB3 0.31 0.05 0.05 -0.04 2.98 3.35 2kl2A11 TYR 88 HD2 0.15 0.13 -0.14 -0.04 7.15 7.25 2kl2A11 TYR 88 HE2 -0.70 -0.02 -0.03 -0.04 6.85 6.07 2kl2A11 GLN 89 H 0.37 0.66 0.30 -0.55 8.47 9.25 2kl2A11 GLN 89 HA 0.23 0.06 0.57 -0.75 4.36 4.46 2kl2A11 GLN 89 HB2 0.06 -0.05 -0.06 -0.04 2.15 2.05 2kl2A11 GLN 89 HB3 0.04 0.04 0.11 -0.04 2.02 2.18 2kl2A11 GLN 89 HG2 0.04 -0.02 0.00 -0.04 2.40 2.38 2kl2A11 GLN 89 HG3 0.09 0.16 0.09 -0.04 2.39 2.70 2kl2A11 GLN 89 HE21 0.10 0.75 -0.23 -0.04 6.97 7.54 2kl2A11 GLN 89 HE22 0.09 -0.16 -0.22 -0.04 7.69 7.36 2kl2A11 ARG 90 H -0.01 0.16 0.14 -0.55 8.46 8.20 2kl2A11 ARG 90 HA -0.69 0.04 0.73 -0.75 4.34 3.67 2kl2A11 ARG 90 HB2 -0.81 -0.01 0.05 -0.04 1.90 1.09 2kl2A11 ARG 90 HB3 -0.28 0.01 0.05 -0.04 1.80 1.54 2kl2A11 ARG 90 HG2 -0.48 -0.01 -0.07 -0.04 1.67 1.07 2kl2A11 ARG 90 HG3 -0.67 -0.01 -0.07 -0.04 1.67 0.88 2kl2A11 ARG 90 HD2 -0.14 0.00 -0.38 -0.04 3.22 2.66 2kl2A11 ARG 90 HD3 -0.47 -0.00 -0.13 -0.04 3.22 2.58 2kl2A11 THR 91 H -0.15 0.51 0.24 -0.55 8.28 8.33 2kl2A11 THR 91 HA -0.07 0.13 0.80 -0.75 4.39 4.49 2kl2A11 THR 91 HB -0.13 0.11 -0.06 -0.04 4.32 4.20 2kl2A11 THR 91 HG23 -0.54 0.03 -0.05 -0.04 1.22 0.62 2kl2A11 ALA 92 H 0.03 0.21 0.16 -0.55 8.40 8.25 2kl2A11 ALA 92 HA -0.04 0.23 0.88 -0.75 4.34 4.65 2kl2A11 ALA 92 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 2kl2A11 LEU 93 H -0.04 0.39 0.15 -0.55 8.37 8.32 2kl2A11 LEU 93 HA 0.14 0.12 0.64 -0.75 4.35 4.50 2kl2A11 LEU 93 HB2 0.29 -0.02 0.06 -0.04 1.64 1.92 2kl2A11 LEU 93 HB3 0.19 -0.01 -0.31 -0.04 1.64 1.47 2kl2A11 LEU 93 HG 0.01 0.12 -0.24 -0.04 1.64 1.49 2kl2A11 LEU 93 HD13 -0.13 0.01 -0.13 -0.04 0.93 0.63 2kl2A11 LEU 93 HD23 -0.07 -0.01 -0.31 -0.04 0.89 0.46 2kl2A11 GLN 94 H 0.10 0.15 0.16 -0.55 8.47 8.33 2kl2A11 GLN 94 HA -0.05 0.32 1.07 -0.75 4.36 4.94 2kl2A11 GLN 94 HB2 -0.02 0.01 0.01 -0.04 2.15 2.11 2kl2A11 GLN 94 HB3 -0.02 -0.10 0.09 -0.04 2.02 1.95 2kl2A11 GLN 94 HG2 -0.05 -0.05 -0.07 -0.04 2.40 2.19 2kl2A11 GLN 94 HG3 -0.06 0.03 -0.11 -0.04 2.39 2.21 2kl2A11 GLN 94 HE21 -0.07 0.39 -0.01 -0.04 6.97 7.24 2kl2A11 GLN 94 HE22 -0.06 -0.05 -0.25 -0.04 7.69 7.28 2kl2A11 VAL 95 H -0.09 0.75 0.39 -0.55 8.24 8.74 2kl2A11 VAL 95 HA -0.17 0.15 0.86 -0.75 4.13 4.21 2kl2A11 VAL 95 HB -0.13 -0.03 -0.04 -0.04 2.12 1.88 2kl2A11 VAL 95 HG13 -0.22 0.05 -0.18 -0.04 0.97 0.57 2kl2A11 VAL 95 HG23 -0.40 -0.01 -0.37 -0.04 0.95 0.12 2kl2A11 GLN 96 H -0.07 0.70 0.41 -0.55 8.47 8.96 2kl2A11 GLN 96 HA -0.04 0.16 0.93 -0.75 4.36 4.65 2kl2A11 GLN 96 HB2 -0.02 -0.06 0.13 -0.04 2.15 2.15 2kl2A11 GLN 96 HB3 -0.00 -0.07 0.11 -0.04 2.02 2.01 2kl2A11 GLN 96 HG2 0.02 -0.05 -0.55 -0.04 2.40 1.78 2kl2A11 GLN 96 HG3 -0.01 0.21 0.14 -0.04 2.39 2.69 2kl2A11 GLN 96 HE21 -0.01 0.03 0.04 -0.04 6.97 6.99 2kl2A11 GLN 96 HE22 0.00 -0.04 -0.00 -0.04 7.69 7.60 2kl2A11 VAL 97 H -0.01 0.83 0.29 -0.55 8.24 8.80 2kl2A11 VAL 97 HA 0.12 0.26 0.85 -0.75 4.13 4.61 2kl2A11 VAL 97 HB -0.01 -0.04 0.09 -0.04 2.12 2.11 2kl2A11 VAL 97 HG13 0.19 0.00 -0.23 -0.04 0.97 0.90 2kl2A11 VAL 97 HG23 -0.14 0.01 -0.21 -0.04 0.95 0.57 2kl2A11 LEU 98 H 0.12 0.75 0.08 -0.55 8.37 8.77 2kl2A11 LEU 98 HA 0.06 0.13 0.68 -0.75 4.35 4.47 2kl2A11 LEU 98 HB2 0.10 -0.04 -0.43 -0.04 1.64 1.24 2kl2A11 LEU 98 HB3 0.09 -0.01 -0.13 -0.04 1.64 1.54 2kl2A11 LEU 98 HG 0.06 0.01 -0.02 -0.04 1.64 1.65 2kl2A11 LEU 98 HD13 0.06 -0.00 -0.24 -0.04 0.93 0.71 2kl2A11 LEU 98 HD23 0.09 0.02 -0.13 -0.04 0.89 0.83 2kl2A11 GLU 99 H 0.16 0.43 0.19 -0.55 8.60 8.83 2kl2A11 GLU 99 HA 0.12 0.11 0.23 -0.75 4.29 3.99 2kl2A11 GLU 99 HB2 0.10 -0.01 -0.20 -0.04 2.09 1.94 2kl2A11 GLU 99 HB3 0.09 -0.06 -0.06 -0.04 1.99 1.92 2kl2A11 GLU 99 HG2 0.06 -0.04 0.09 -0.04 2.34 2.40 2kl2A11 GLU 99 HG3 0.06 0.18 0.22 -0.04 2.34 2.76 2kl2A11 TRP 100 H 0.18 0.25 0.08 -0.55 7.97 7.93 2kl2A11 TRP 100 HA -0.00 0.22 0.79 -0.75 4.62 4.87 2kl2A11 TRP 100 HB2 -0.02 0.04 -0.19 -0.04 3.23 3.02 2kl2A11 TRP 100 HB3 -0.01 -0.05 0.05 -0.04 3.23 3.18 2kl2A11 TRP 100 HD1 -0.01 -0.16 -0.25 -0.04 7.22 6.75 2kl2A11 TRP 100 HE1 -0.03 0.23 -0.40 -0.04 10.20 9.95 2kl2A11 TRP 100 HE3 -0.06 0.03 0.11 -0.04 7.59 7.62 2kl2A11 TRP 100 HZ2 -0.25 0.07 -0.01 -0.04 7.44 7.20 2kl2A11 TRP 100 HZ3 -0.18 -0.01 -0.02 -0.04 7.13 6.88 2kl2A11 TRP 100 HH2 -1.07 -0.08 -0.02 -0.04 7.19 5.98 2kl2A11 GLU 101 H -0.73 0.25 -0.22 -0.55 8.60 7.36 2kl2A11 GLU 101 HA -0.15 0.16 0.83 -0.75 4.29 4.38 2kl2A11 GLU 101 HB2 -0.16 0.02 0.21 -0.04 2.09 2.11 2kl2A11 GLU 101 HB3 -0.12 0.05 0.16 -0.04 1.99 2.04 2kl2A11 GLU 101 HG2 -0.04 -0.14 -0.17 -0.04 2.34 1.95 2kl2A11 GLU 101 HG3 -0.07 0.05 -0.03 -0.04 2.34 2.25 2kl2A11 GLY 102 H -0.30 0.16 -0.24 -0.55 8.43 7.51 2kl2A11 GLY 102 HA2 -0.04 -0.04 0.17 -0.51 4.01 3.59 2kl2A11 GLY 102 HA3 -0.11 0.21 0.70 -0.51 4.01 4.30 2kl2A11 ASP 103 H 0.06 0.08 0.09 -0.55 8.40 8.09 2kl2A11 ASP 103 HA 0.18 -0.05 0.11 -0.75 4.63 4.12 2kl2A11 ASP 103 HB2 0.07 -0.00 0.12 -0.04 2.71 2.86 2kl2A11 ASP 103 HB3 0.09 0.07 -0.01 -0.04 2.70 2.81 2kl2A11 GLY 104 H 0.16 -0.02 0.14 -0.55 8.43 8.16 2kl2A11 GLY 104 HA2 0.10 0.01 0.30 -0.51 4.01 3.90 2kl2A11 GLY 104 HA3 0.23 0.23 0.83 -0.51 4.01 4.79 2kl2A11 ASP 105 H 0.04 -0.04 0.07 -0.55 8.40 7.92 2kl2A11 ASP 105 HA -0.69 0.16 0.19 -0.75 4.63 3.53 2kl2A11 ASP 105 HB2 0.11 -0.00 0.01 -0.04 2.71 2.79 2kl2A11 ASP 105 HB3 -0.01 -0.03 0.19 -0.04 2.70 2.81 2kl2A11 PRO 106 HA -0.25 0.05 0.40 -0.51 4.44 4.13 2kl2A11 PRO 106 HB2 -0.33 0.11 0.14 -0.04 2.28 2.15 2kl2A11 PRO 106 HB3 -0.41 0.00 0.10 -0.04 2.02 1.68 2kl2A11 PRO 106 HG2 -0.71 0.21 -0.03 -0.04 2.03 1.46 2kl2A11 PRO 106 HG3 -1.28 0.02 0.04 -0.04 2.03 0.77 2kl2A11 PRO 106 HD2 -1.33 0.00 0.17 -0.04 3.68 2.49 2kl2A11 PRO 106 HD3 -1.79 0.41 0.40 -0.04 3.65 2.63 2kl2A11 GLY 107 H -0.30 -0.00 -0.38 -0.55 8.43 7.20 2kl2A11 GLY 107 HA2 -0.12 -0.01 0.28 -0.51 4.01 3.65 2kl2A11 GLY 107 HA3 -0.12 0.15 0.77 -0.51 4.01 4.30 2kl2A11 ASP 108 H -0.08 0.13 0.12 -0.55 8.40 8.03 2kl2A11 ASP 108 HA -0.06 0.07 0.23 -0.75 4.63 4.12 2kl2A11 ASP 108 HB2 -0.04 -0.02 0.14 -0.04 2.71 2.75 2kl2A11 ASP 108 HB3 -0.05 0.02 0.07 -0.04 2.70 2.70 2kl2A11 SER 109 H -0.12 0.21 -0.51 -0.55 8.46 7.49 2kl2A11 SER 109 HA -0.08 0.11 0.98 -0.75 4.49 4.75 2kl2A11 SER 109 HB2 -0.07 0.06 0.05 -0.04 3.95 3.94 2kl2A11 SER 109 HB3 -0.06 -0.03 -0.09 -0.04 3.93 3.71 2kl2A11 VAL 110 H -0.10 0.81 0.39 -0.55 8.24 8.79 2kl2A11 VAL 110 HA -0.14 0.13 0.72 -0.75 4.13 4.09 2kl2A11 VAL 110 HB -0.13 0.01 -0.09 -0.04 2.12 1.88 2kl2A11 VAL 110 HG13 -0.33 0.02 -0.29 -0.04 0.97 0.32 2kl2A11 VAL 110 HG23 -0.04 0.00 -0.25 -0.04 0.95 0.63 2kl2A11 GLN 111 H -0.11 0.20 0.09 -0.55 8.47 8.11 2kl2A11 GLN 111 HA -0.12 0.29 0.99 -0.75 4.36 4.77 2kl2A11 GLN 111 HB2 -0.08 -0.02 0.10 -0.04 2.15 2.11 2kl2A11 GLN 111 HB3 -0.11 -0.05 0.21 -0.04 2.02 2.02 2kl2A11 GLN 111 HG2 -0.22 -0.06 -0.04 -0.04 2.40 2.03 2kl2A11 GLN 111 HG3 -0.20 0.18 -0.00 -0.04 2.39 2.33 2kl2A11 GLN 111 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 2kl2A11 GLN 111 HE22 -0.04 -0.03 -0.02 -0.04 7.69 7.56 2kl2A11 CYS 112 H -0.15 0.22 -0.06 -0.55 8.50 7.96 2kl2A11 CYS 112 HA -0.22 0.25 0.73 -0.75 4.58 4.58 2kl2A11 CYS 112 HB2 -0.05 -0.05 -0.22 -0.04 2.97 2.60 2kl2A11 CYS 112 HB3 0.05 0.01 -0.16 -0.04 2.97 2.83 2kl2A11 PHE 113 H -0.10 0.31 0.26 -0.55 8.34 8.26 2kl2A11 PHE 113 HA -0.04 0.30 1.00 -0.75 4.62 5.13 2kl2A11 PHE 113 HB2 -0.01 -0.05 0.10 -0.04 3.15 3.15 2kl2A11 PHE 113 HB3 -0.13 -0.01 0.03 -0.04 3.06 2.90 2kl2A11 PHE 113 HD2 -0.02 0.07 -0.12 -0.04 7.28 7.16 2kl2A11 PHE 113 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.26 2kl2A11 PHE 113 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.23 2kl2A11 VAL 114 H 0.04 0.79 0.23 -0.55 8.24 8.76 2kl2A11 VAL 114 HA 0.07 0.04 0.53 -0.75 4.13 4.02 2kl2A11 VAL 114 HB -0.06 -0.04 -0.12 -0.04 2.12 1.86 2kl2A11 VAL 114 HG13 -0.12 0.01 -0.20 -0.04 0.97 0.62 2kl2A11 VAL 114 HG23 -0.03 0.02 -0.24 -0.04 0.95 0.66 2kl2A11 TYR 115 H 0.15 0.12 0.07 -0.55 8.29 8.08 2kl2A11 TYR 115 HA 0.10 0.13 0.97 -0.75 4.56 5.00 2kl2A11 TYR 115 HB2 0.17 -0.06 0.08 -0.04 3.06 3.21 2kl2A11 TYR 115 HB3 0.25 0.08 -0.06 -0.04 2.98 3.20 2kl2A11 TYR 115 HD2 0.07 -0.00 -0.26 -0.04 7.15 6.91 2kl2A11 TYR 115 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.71 2kl2A11 THR 116 H 0.29 0.69 0.36 -0.55 8.28 9.08 2kl2A11 THR 116 HA 0.39 0.28 0.85 -0.75 4.39 5.15 2kl2A11 THR 116 HB 0.20 -0.02 0.06 -0.04 4.32 4.52 2kl2A11 THR 116 HG23 0.04 0.02 -0.40 -0.04 1.22 0.84 2kl2A11 THR 117 H 0.31 0.41 0.36 -0.55 8.28 8.82 2kl2A11 THR 117 HA 0.24 0.10 0.57 -0.75 4.39 4.55 2kl2A11 THR 117 HB 0.29 0.20 0.15 -0.04 4.32 4.91 2kl2A11 THR 117 HG23 0.46 0.00 -0.14 -0.04 1.22 1.50 2kl2A11 ALA 118 H 0.13 0.20 0.14 -0.55 8.40 8.32 2kl2A11 ALA 118 HA 0.32 0.19 0.83 -0.75 4.34 4.92 2kl2A11 ALA 118 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 2kl2A11 THR 119 H -0.02 0.07 0.10 -0.55 8.28 7.87 2kl2A11 THR 119 HA -0.31 0.20 0.62 -0.75 4.39 4.16 2kl2A11 THR 119 HB -0.18 0.00 0.16 -0.04 4.32 4.26 2kl2A11 THR 119 HG23 -0.06 -0.00 -0.04 -0.04 1.22 1.07 2kl2A11 TYR 120 H -0.46 0.03 -0.39 -0.55 8.29 6.92 2kl2A11 TYR 120 HA -0.70 -0.01 0.24 -0.75 4.56 3.34 2kl2A11 TYR 120 HB2 -0.02 0.03 -0.05 -0.04 3.06 2.98 2kl2A11 TYR 120 HB3 0.04 -0.03 -0.02 -0.04 2.98 2.92 2kl2A11 TYR 120 HD2 -0.01 -0.01 -0.35 -0.04 7.15 6.74 2kl2A11 TYR 120 HE2 0.05 0.02 -0.01 -0.04 6.85 6.86 2kl2A11 ALA 121 H -1.61 0.03 0.14 -0.55 8.40 6.42 2kl2A11 ALA 121 HA -0.55 0.19 0.44 -0.75 4.34 3.66 2kl2A11 ALA 121 HB3 -1.31 -0.02 0.10 -0.04 1.41 0.14 2kl2A11 PRO 122 HA -0.20 0.18 0.39 -0.51 4.44 4.30 2kl2A11 PRO 122 HB2 -0.15 0.04 0.00 -0.04 2.28 2.13 2kl2A11 PRO 122 HB3 -0.12 0.09 0.10 -0.04 2.02 2.04 2kl2A11 PRO 122 HG2 -0.14 -0.02 0.11 -0.04 2.03 1.93 2kl2A11 PRO 122 HG3 -0.11 0.08 0.09 -0.04 2.03 2.05 2kl2A11 PRO 122 HD2 -0.29 0.05 0.25 -0.04 3.68 3.65 2kl2A11 PRO 122 HD3 -0.24 0.25 0.21 -0.04 3.65 3.83 2kl2A11 GLU 123 H -0.27 0.12 -0.12 -0.55 8.60 7.79 2kl2A11 GLU 123 HA -0.53 0.13 0.49 -0.75 4.29 3.63 2kl2A11 GLU 123 HB2 0.15 0.05 0.04 -0.04 2.09 2.29 2kl2A11 GLU 123 HB3 0.03 0.03 0.08 -0.04 1.99 2.10 2kl2A11 GLU 123 HG2 -0.10 0.01 0.03 -0.04 2.34 2.23 2kl2A11 GLU 123 HG3 -0.05 -0.11 -0.06 -0.04 2.34 2.08 2kl2A11 TRP 124 H -0.06 0.19 -0.50 -0.55 7.97 7.06 2kl2A11 TRP 124 HA -0.03 0.06 0.15 -0.75 4.62 4.05 2kl2A11 TRP 124 HB2 -0.07 0.19 -0.01 -0.04 3.23 3.30 2kl2A11 TRP 124 HB3 -0.05 0.04 -0.01 -0.04 3.23 3.17 2kl2A11 TRP 124 HD1 -0.07 -0.05 -0.21 -0.04 7.22 6.86 2kl2A11 TRP 124 HE1 -0.09 -0.03 0.00 -0.04 10.20 10.04 2kl2A11 TRP 124 HE3 -0.29 0.07 -0.04 -0.04 7.59 7.28 2kl2A11 TRP 124 HZ2 -0.32 -0.04 0.00 -0.04 7.44 7.05 2kl2A11 TRP 124 HZ3 -1.76 0.06 -0.05 -0.04 7.13 5.33 2kl2A11 TRP 124 HH2 -1.94 0.06 -0.04 -0.04 7.19 5.23 2kl2A11 LEU 125 H -0.15 0.25 -0.52 -0.55 8.37 7.40 2kl2A11 LEU 125 HA 0.12 0.10 0.54 -0.75 4.35 4.36 2kl2A11 LEU 125 HB2 -0.19 0.12 0.03 -0.04 1.64 1.56 2kl2A11 LEU 125 HB3 0.10 -0.01 0.02 -0.04 1.64 1.71 2kl2A11 LEU 125 HG 0.08 -0.02 -0.02 -0.04 1.64 1.64 2kl2A11 LEU 125 HD13 -0.00 -0.00 -0.07 -0.04 0.93 0.82 2kl2A11 LEU 125 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.88 2kl2A11 PHE 126 H -0.11 0.34 -0.30 -0.55 8.34 7.71 2kl2A11 PHE 126 HA 0.04 0.08 0.53 -0.75 4.62 4.52 2kl2A11 PHE 126 HB2 0.08 0.08 0.07 -0.04 3.15 3.33 2kl2A11 PHE 126 HB3 0.04 -0.06 0.08 -0.04 3.06 3.07 2kl2A11 PHE 126 HD2 0.06 0.01 -0.09 -0.04 7.28 7.21 2kl2A11 PHE 126 HE2 0.03 -0.05 -0.07 -0.04 7.38 7.26 2kl2A11 PHE 126 HZ 0.02 -0.05 -0.06 -0.04 7.32 7.19 2kl2A11 LEU 127 H 0.17 0.08 -0.32 -0.55 8.37 7.76 2kl2A11 LEU 127 HA 0.11 0.01 0.35 -0.75 4.35 4.06 2kl2A11 LEU 127 HB2 0.13 0.09 -0.01 -0.04 1.64 1.81 2kl2A11 LEU 127 HB3 0.10 0.06 0.05 -0.04 1.64 1.80 2kl2A11 LEU 127 HG 0.17 0.03 -0.03 -0.04 1.64 1.77 2kl2A11 LEU 127 HD13 -0.07 0.01 -0.11 -0.04 0.93 0.71 2kl2A11 LEU 127 HD23 0.11 -0.02 -0.02 -0.04 0.89 0.92 2kl2A11 PRO 128 HA -0.26 0.06 0.51 -0.51 4.44 4.25 2kl2A11 PRO 128 HB2 -0.08 0.08 0.07 -0.04 2.28 2.31 2kl2A11 PRO 128 HB3 -0.06 0.00 0.15 -0.04 2.02 2.07 2kl2A11 PRO 128 HG2 0.12 0.02 0.11 -0.04 2.03 2.23 2kl2A11 PRO 128 HG3 0.04 0.01 0.11 -0.04 2.03 2.14 2kl2A11 PRO 128 HD2 0.09 0.05 0.24 -0.04 3.68 4.01 2kl2A11 PRO 128 HD3 0.05 0.13 0.23 -0.04 3.65 4.02 2kl2A11 TYR 129 H -0.28 0.05 0.19 -0.55 8.29 7.70 2kl2A11 TYR 129 HA 0.09 0.21 0.62 -0.75 4.56 4.74 2kl2A11 TYR 129 HB2 -0.30 -0.06 0.04 -0.04 3.06 2.70 2kl2A11 TYR 129 HB3 -0.24 -0.00 0.18 -0.04 2.98 2.88 2kl2A11 TYR 129 HD2 -0.23 0.01 -0.11 -0.04 7.15 6.78 2kl2A11 TYR 129 HE2 -0.02 0.04 -0.03 -0.04 6.85 6.80 2kl2A11 HIS 130 H 0.29 0.42 0.43 -0.55 8.41 9.00 2kl2A11 HIS 130 HA 0.11 0.06 0.78 -0.75 4.63 4.82 2kl2A11 HIS 130 HB2 -0.04 0.14 0.11 -0.04 3.26 3.44 2kl2A11 HIS 130 HB3 -0.15 -0.14 0.20 -0.04 3.20 3.07 2kl2A11 HIS 130 HD2 -1.25 -0.11 0.03 -0.04 6.97 5.58 2kl2A11 HIS 130 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 2kl2A11 GLU 131 H 0.13 0.13 0.18 -0.55 8.60 8.50 2kl2A11 GLU 131 HA 0.10 0.20 0.59 -0.75 4.29 4.43 2kl2A11 GLU 131 HB2 0.08 -0.05 0.13 -0.04 2.09 2.20 2kl2A11 GLU 131 HB3 0.05 0.00 0.14 -0.04 1.99 2.15 2kl2A11 GLU 131 HG2 0.08 0.11 0.10 -0.04 2.34 2.59 2kl2A11 GLU 131 HG3 0.05 -0.03 -0.07 -0.04 2.34 2.24 2kl2A11 SER 132 H 0.01 0.16 0.03 -0.55 8.46 8.11 2kl2A11 SER 132 HA -0.57 0.18 0.49 -0.75 4.49 3.83 2kl2A11 SER 132 HB2 0.01 -0.09 0.12 -0.04 3.95 3.95 2kl2A11 SER 132 HB3 -0.01 0.21 -0.14 -0.04 3.93 3.95 2kl2A11 TYR 133 H 0.13 0.14 -0.07 -0.55 8.29 7.94 2kl2A11 TYR 133 HA -0.00 0.16 0.63 -0.75 4.56 4.60 2kl2A11 TYR 133 HB2 -0.00 0.02 0.17 -0.04 3.06 3.20 2kl2A11 TYR 133 HB3 -0.01 0.12 -0.09 -0.04 2.98 2.96 2kl2A11 TYR 133 HD2 0.06 -0.03 -0.10 -0.04 7.15 7.03 2kl2A11 TYR 133 HE2 0.02 0.03 -0.10 -0.04 6.85 6.76 2kl2A11 ASP 134 H 0.22 0.21 0.05 -0.55 8.40 8.33 2kl2A11 ASP 134 HA 0.17 0.10 0.73 -0.75 4.63 4.88 2kl2A11 ASP 134 HB2 0.17 0.04 0.11 -0.04 2.71 2.99 2kl2A11 ASP 134 HB3 0.12 0.02 0.04 -0.04 2.70 2.84 2kl2A11 SER 135 H 0.10 0.12 0.22 -0.55 8.46 8.36 2kl2A11 SER 135 HA 0.10 0.13 0.30 -0.75 4.49 4.26 2kl2A11 SER 135 HB2 0.08 -0.01 0.18 -0.04 3.95 4.15 2kl2A11 SER 135 HB3 0.07 -0.01 0.07 -0.04 3.93 4.02 2kl2A11 GLU 136 H 0.08 -0.04 -0.28 -0.55 8.60 7.82 2kl2A11 GLU 136 HA 0.04 0.24 0.70 -0.75 4.29 4.52 2kl2A11 GLU 136 HB2 0.03 0.04 0.12 -0.04 2.09 2.25 2kl2A11 GLU 136 HB3 0.04 0.01 0.01 -0.04 1.99 2.00 2kl2A11 GLU 136 HG2 0.06 -0.14 -0.03 -0.04 2.34 2.19 2kl2A11 GLU 136 HG3 0.05 0.02 -0.17 -0.04 2.34 2.19 2kl2A11 GLY 137 H 0.09 0.43 -0.50 -0.55 8.43 7.91 2kl2A11 GLY 137 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 2kl2A11 GLY 137 HA3 0.07 -0.01 0.30 -0.51 4.01 3.86 2kl2A11 PRO 138 HA -0.07 0.16 0.40 -0.51 4.44 4.42 2kl2A11 PRO 138 HB2 -0.12 0.05 0.06 -0.04 2.28 2.23 2kl2A11 PRO 138 HB3 -0.10 0.04 0.11 -0.04 2.02 2.03 2kl2A11 PRO 138 HG2 -0.69 0.04 0.01 -0.04 2.03 1.34 2kl2A11 PRO 138 HG3 -0.21 0.04 0.07 -0.04 2.03 1.89 2kl2A11 PRO 138 HD2 -0.60 0.03 0.20 -0.04 3.68 3.27 2kl2A11 PRO 138 HD3 -0.16 0.16 0.20 -0.04 3.65 3.80 2kl2A11 HIS 139 H -0.29 0.04 -0.42 -0.55 8.41 7.20 2kl2A11 HIS 139 HA 0.09 0.13 0.15 -0.75 4.63 4.25 2kl2A11 HIS 139 HB2 0.13 0.04 -0.03 -0.04 3.26 3.36 2kl2A11 HIS 139 HB3 0.25 0.05 0.08 -0.04 3.20 3.54 2kl2A11 HIS 139 HD2 0.14 0.04 -0.00 -0.04 6.97 7.10 2kl2A11 HIS 139 HE1 0.07 0.00 0.03 -0.04 7.75 7.81 2kl2A11 GLY 140 H 0.10 0.23 -0.39 -0.55 8.43 7.82 2kl2A11 GLY 140 HA2 0.06 0.05 0.22 -0.51 4.01 3.83 2kl2A11 GLY 140 HA3 0.07 0.10 0.39 -0.51 4.01 4.06 2kl2A11 LEU 141 H 0.14 0.16 -0.89 -0.55 8.37 7.24 2kl2A11 LEU 141 HA 0.06 0.07 0.48 -0.75 4.35 4.21 2kl2A11 LEU 141 HB2 0.01 -0.02 -0.08 -0.04 1.64 1.51 2kl2A11 LEU 141 HB3 0.04 0.04 -0.00 -0.04 1.64 1.68 2kl2A11 LEU 141 HG 0.16 0.05 -0.08 -0.04 1.64 1.73 2kl2A11 LEU 141 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.77 2kl2A11 LEU 141 HD23 -0.09 0.02 0.00 -0.04 0.89 0.77 2kl2A11 ARG 142 H 0.05 0.26 0.18 -0.55 8.46 8.40 2kl2A11 ARG 142 HA 0.09 0.08 0.87 -0.75 4.34 4.63 2kl2A11 ARG 142 HB2 0.05 0.02 0.01 -0.04 1.90 1.93 2kl2A11 ARG 142 HB3 0.07 -0.04 0.07 -0.04 1.80 1.86 2kl2A11 ARG 142 HG2 0.05 0.22 -0.14 -0.04 1.67 1.77 2kl2A11 ARG 142 HG3 0.05 -0.03 -0.04 -0.04 1.67 1.62 2kl2A11 ARG 142 HD2 0.08 0.14 -0.04 -0.04 3.22 3.37 2kl2A11 ARG 142 HD3 0.09 -0.04 -0.96 -0.04 3.22 2.27 2kl2A11 TYR 143 H 0.16 0.02 0.15 -0.55 8.29 8.07 2kl2A11 TYR 143 HA 0.01 0.37 0.51 -0.75 4.56 4.70 2kl2A11 TYR 143 HB2 -0.03 0.01 0.17 -0.04 3.06 3.17 2kl2A11 TYR 143 HB3 0.00 -0.12 0.10 -0.04 2.98 2.92 2kl2A11 TYR 143 HD2 -0.02 0.12 -0.04 -0.04 7.15 7.17 2kl2A11 TYR 143 HE2 -0.06 -0.04 -0.08 -0.04 6.85 6.63 2kl2A11 ASN 144 H -0.73 0.40 0.15 -0.55 8.53 7.81 2kl2A11 ASN 144 HA -0.13 0.12 0.88 -0.75 4.76 4.88 2kl2A11 ASN 144 HB2 -0.04 0.07 0.12 -0.04 2.88 2.99 2kl2A11 ASN 144 HB3 0.01 -0.11 0.17 -0.04 2.79 2.83 2kl2A11 ASN 144 HD21 -0.01 0.42 -0.28 -0.04 7.03 7.12 2kl2A11 ASN 144 HD22 -0.00 -0.07 -0.07 -0.04 7.74 7.56 2kl2A11 PRO 145 HA -0.33 0.15 0.47 -0.51 4.44 4.22 2kl2A11 PRO 145 HB2 0.03 0.06 0.06 -0.04 2.28 2.38 2kl2A11 PRO 145 HB3 0.19 0.02 0.08 -0.04 2.02 2.27 2kl2A11 PRO 145 HG2 -0.00 -0.08 -0.03 -0.04 2.03 1.87 2kl2A11 PRO 145 HG3 0.10 0.02 0.03 -0.04 2.03 2.14 2kl2A11 PRO 145 HD2 -0.06 0.15 0.14 -0.04 3.68 3.87 2kl2A11 PRO 145 HD3 -0.04 0.12 -0.13 -0.04 3.65 3.56 2kl2A11 ARG 146 H -0.08 0.05 -0.60 -0.55 8.46 7.27 2kl2A11 ARG 146 HA -0.00 -0.02 0.21 -0.75 4.34 3.77 2kl2A11 ARG 146 HB2 0.04 0.08 -0.12 -0.04 1.90 1.85 2kl2A11 ARG 146 HB3 -0.04 0.21 -0.06 -0.04 1.80 1.87 2kl2A11 ARG 146 HG2 0.01 0.04 0.10 -0.04 1.67 1.77 2kl2A11 ARG 146 HG3 0.02 -0.17 0.05 -0.04 1.67 1.54 2kl2A11 ARG 146 HD2 0.11 0.03 0.01 -0.04 3.22 3.32 2kl2A11 ARG 146 HD3 0.05 0.03 -0.00 -0.04 3.22 3.26 2kl2A11 GLU 147 H -0.01 0.05 -0.17 -0.55 8.60 7.92 2kl2A11 GLU 147 HA 0.00 0.14 0.26 -0.75 4.29 3.94 2kl2A11 GLU 147 HB2 0.00 -0.04 0.04 -0.04 2.09 2.05 2kl2A11 GLU 147 HB3 0.01 0.05 -0.00 -0.04 1.99 2.01 2kl2A11 GLU 147 HG2 0.01 0.06 -0.06 -0.04 2.34 2.31 2kl2A11 GLU 147 HG3 0.01 -0.05 0.00 -0.04 2.34 2.26 2kl2A11 ASN 148 H 0.00 0.02 -0.24 -0.55 8.53 7.77 2kl2A11 ASN 148 HA 0.00 0.21 0.71 -0.75 4.76 4.93 2kl2A11 ASN 148 HB2 0.00 0.03 0.11 -0.04 2.88 2.99 2kl2A11 ASN 148 HB3 0.00 0.04 -0.23 -0.04 2.79 2.57 2kl2A11 ASN 148 HD21 0.01 -0.04 -0.11 -0.04 7.03 6.85 2kl2A11 ASN 148 HD22 0.01 0.04 -0.06 -0.04 7.74 7.68 2kl2A11 ARG 149 H 0.00 0.25 -0.31 -0.55 8.46 7.85 2kl2A11 ARG 149 HA 0.00 0.06 0.02 -0.75 4.34 3.67 2kl2A11 ARG 149 HB2 0.01 -0.08 0.03 -0.04 1.90 1.82 2kl2A11 ARG 149 HB3 0.01 0.07 0.04 -0.04 1.80 1.87 2kl2A11 ARG 149 HG2 0.00 0.02 0.04 -0.04 1.67 1.69 2kl2A11 ARG 149 HG3 -0.00 0.00 0.03 -0.04 1.67 1.66 2kl2A11 ARG 149 HD2 0.03 -0.01 0.02 -0.04 3.22 3.21 2kl2A11 ARG 149 HD3 0.01 0.01 0.02 -0.04 3.22 3.21