============================================================================= 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 -15.346 0.720 2.882 -99.200 -91.000 PHE 5 1.000 -5.071 3.837 -2.237 -99.200 -91.000 TYR 7 0.840 3.299 0.311 -1.769 -99.200 -91.000 HIS 17 0.900 -4.554 -9.194 -6.925 -99.200 -91.000 HIS 23 0.900 -13.726 -15.431 2.135 -99.200 -91.000 HIS 25 0.900 -3.995 -16.622 2.123 -99.200 -91.000 PHE 30 1.000 -12.433 -2.335 -8.911 -99.200 -91.000 PHE 40 1.000 0.218 9.884 2.554 -99.200 -91.000 HIS 48 0.900 15.985 -8.400 1.630 -99.200 -91.000 TRP 52 1.040 10.906 1.222 3.415 -99.200 -91.000 TRP6 52 1.020 10.321 -0.158 5.287 -99.200 -91.000 TYR 55 0.840 0.837 8.901 9.154 -99.200 -91.000 HIS 61 0.900 6.026 12.830 -6.881 -99.200 -91.000 TYR 68 0.840 -8.883 -4.663 -4.270 -99.200 -91.000 PHE 77 1.000 -2.322 -13.013 4.932 -99.200 -91.000 PHE 81 1.000 2.168 -10.685 2.465 -99.200 -91.000 TYR 88 0.840 5.896 -0.817 5.440 -99.200 -91.000 TRP 100 1.040 -18.853 3.714 -2.788 -99.200 -91.000 TRP6 100 1.020 -17.112 3.278 -1.201 -99.200 -91.000 PHE 113 1.000 -8.809 2.033 9.440 -99.200 -91.000 TYR 115 0.840 -1.190 -2.902 7.837 -99.200 -91.000 TYR 120 0.840 10.410 8.723 8.998 -99.200 -91.000 TRP 124 1.040 15.991 5.134 4.482 -99.200 -91.000 TRP6 124 1.020 14.371 3.460 5.022 -99.200 -91.000 PHE 126 1.000 19.006 14.602 3.664 -99.200 -91.000 TYR 129 0.840 10.455 12.116 -0.990 -99.200 -91.000 HIS 130 0.900 10.824 5.960 -7.018 -99.200 -91.000 TYR 133 0.840 6.733 -1.464 -6.532 -99.200 -91.000 HIS 139 0.900 11.749 4.309 -11.002 -99.200 -91.000 TYR 143 0.840 9.471 -7.712 -2.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl2A12 MET 1 HA -0.03 -0.04 0.23 -0.75 4.52 3.92 2kl2A12 MET 1 HB2 0.00 -0.18 0.23 -0.04 2.15 2.15 2kl2A12 MET 1 HB3 -0.00 0.00 -0.04 -0.04 2.03 1.95 2kl2A12 MET 1 HG2 0.00 0.05 0.05 -0.04 2.63 2.69 2kl2A12 MET 1 HG3 0.01 0.01 0.08 -0.04 2.56 2.61 2kl2A12 MET 1 HE3 0.01 0.02 0.03 -0.04 2.10 2.12 2kl2A12 ALA 2 H -0.02 0.52 0.24 -0.55 8.40 8.60 2kl2A12 ALA 2 HA 0.03 0.11 0.74 -0.75 4.34 4.46 2kl2A12 ALA 2 HB3 0.12 -0.02 -0.07 -0.04 1.41 1.40 2kl2A12 HIS 3 H 0.10 0.17 0.19 -0.55 8.41 8.33 2kl2A12 HIS 3 HA 0.12 0.15 1.00 -0.75 4.63 5.15 2kl2A12 HIS 3 HB2 0.10 0.02 0.23 -0.04 3.26 3.57 2kl2A12 HIS 3 HB3 0.16 0.06 0.06 -0.04 3.20 3.44 2kl2A12 HIS 3 HD2 0.06 -0.01 0.04 -0.04 6.97 7.01 2kl2A12 HIS 3 HE1 0.31 0.00 -0.00 -0.04 7.75 8.02 2kl2A12 ILE 4 H 0.23 0.62 0.28 -0.55 8.25 8.82 2kl2A12 ILE 4 HA 0.18 -0.00 0.85 -0.75 4.18 4.45 2kl2A12 ILE 4 HB 0.17 0.05 0.15 -0.04 1.89 2.22 2kl2A12 ILE 4 HG12 0.17 0.08 -0.06 -0.04 1.49 1.64 2kl2A12 ILE 4 HG13 0.18 -0.06 -0.25 -0.04 1.21 1.05 2kl2A12 ILE 4 HG23 0.22 -0.02 -0.16 -0.04 0.93 0.93 2kl2A12 ILE 4 HD13 0.11 -0.02 -0.13 -0.04 0.88 0.81 2kl2A12 PHE 5 H 0.25 0.44 0.25 -0.55 8.34 8.73 2kl2A12 PHE 5 HA 0.12 0.18 0.91 -0.75 4.62 5.08 2kl2A12 PHE 5 HB2 0.07 0.00 -0.19 -0.04 3.15 2.99 2kl2A12 PHE 5 HB3 0.07 -0.02 -0.02 -0.04 3.06 3.05 2kl2A12 PHE 5 HD2 0.08 -0.05 -0.20 -0.04 7.28 7.08 2kl2A12 PHE 5 HE2 0.08 0.02 -0.32 -0.04 7.38 7.12 2kl2A12 PHE 5 HZ 0.07 -0.02 -0.23 -0.04 7.32 7.11 2kl2A12 VAL 6 H -0.47 0.47 0.20 -0.55 8.24 7.88 2kl2A12 VAL 6 HA -0.09 0.08 0.76 -0.75 4.13 4.12 2kl2A12 VAL 6 HB -0.19 -0.33 -0.09 -0.04 2.12 1.47 2kl2A12 VAL 6 HG13 -0.16 0.07 -0.07 -0.04 0.97 0.77 2kl2A12 VAL 6 HG23 -0.13 0.08 -0.01 -0.04 0.95 0.86 2kl2A12 TYR 7 H -0.00 0.14 0.17 -0.55 8.29 8.04 2kl2A12 TYR 7 HA -0.04 0.21 0.42 -0.75 4.56 4.40 2kl2A12 TYR 7 HB2 -0.10 0.08 0.12 -0.04 3.06 3.13 2kl2A12 TYR 7 HB3 -0.15 -0.14 0.15 -0.04 2.98 2.79 2kl2A12 TYR 7 HD2 -0.12 -0.04 -0.02 -0.04 7.15 6.92 2kl2A12 TYR 7 HE2 -0.26 0.01 -0.09 -0.04 6.85 6.47 2kl2A12 GLY 8 H -0.22 -0.12 -0.23 -0.55 8.43 7.32 2kl2A12 GLY 8 HA2 -0.17 0.09 0.36 -0.51 4.01 3.78 2kl2A12 GLY 8 HA3 -0.34 0.27 0.48 -0.51 4.01 3.90 2kl2A12 THR 9 H -0.09 0.11 0.02 -0.55 8.28 7.78 2kl2A12 THR 9 HA 0.01 0.10 0.36 -0.75 4.39 4.10 2kl2A12 THR 9 HB -0.07 0.05 -0.01 -0.04 4.32 4.25 2kl2A12 THR 9 HG23 -0.07 0.04 -0.03 -0.04 1.22 1.11 2kl2A12 LEU 10 H -0.13 -0.02 -0.33 -0.55 8.37 7.34 2kl2A12 LEU 10 HA -0.24 0.16 0.52 -0.75 4.35 4.05 2kl2A12 LEU 10 HB2 -0.29 -0.13 -0.01 -0.04 1.64 1.17 2kl2A12 LEU 10 HB3 -0.60 0.12 0.09 -0.04 1.64 1.21 2kl2A12 LEU 10 HG -0.28 0.04 -0.10 -0.04 1.64 1.26 2kl2A12 LEU 10 HD13 -0.38 0.06 -0.18 -0.04 0.93 0.39 2kl2A12 LEU 10 HD23 -0.21 -0.00 -0.33 -0.04 0.89 0.30 2kl2A12 LYS 11 H 0.06 0.09 -0.43 -0.55 8.42 7.58 2kl2A12 LYS 11 HA 0.10 0.22 0.69 -0.75 4.32 4.57 2kl2A12 LYS 11 HB2 -0.04 -0.08 -0.34 -0.04 1.87 1.37 2kl2A12 LYS 11 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.77 2kl2A12 LYS 11 HG2 0.11 0.04 -0.04 -0.04 1.46 1.53 2kl2A12 LYS 11 HG3 0.02 -0.01 -0.08 -0.04 1.46 1.34 2kl2A12 LYS 11 HD2 0.01 -0.08 -0.11 -0.04 1.69 1.46 2kl2A12 LYS 11 HD3 0.03 0.04 -0.25 -0.04 1.68 1.46 2kl2A12 LYS 11 HE2 0.03 0.01 -0.08 -0.04 2.99 2.91 2kl2A12 LYS 11 HE3 0.06 0.03 -0.13 -0.04 2.99 2.92 2kl2A12 ARG 12 H 0.01 0.18 0.13 -0.55 8.46 8.23 2kl2A12 ARG 12 HA -0.01 0.14 0.31 -0.75 4.34 4.02 2kl2A12 ARG 12 HB2 -0.01 0.08 0.15 -0.04 1.90 2.09 2kl2A12 ARG 12 HB3 -0.00 -0.18 0.26 -0.04 1.80 1.84 2kl2A12 ARG 12 HG2 -0.02 -0.09 0.02 -0.04 1.67 1.54 2kl2A12 ARG 12 HG3 -0.02 0.08 -0.21 -0.04 1.67 1.47 2kl2A12 ARG 12 HD2 -0.02 0.03 0.01 -0.04 3.22 3.21 2kl2A12 ARG 12 HD3 -0.02 0.03 0.02 -0.04 3.22 3.21 2kl2A12 GLY 13 H 0.01 -0.10 0.16 -0.55 8.43 7.96 2kl2A12 GLY 13 HA2 -0.06 0.24 0.60 -0.51 4.01 4.28 2kl2A12 GLY 13 HA3 -0.02 0.02 0.22 -0.51 4.01 3.73 2kl2A12 GLN 14 H 0.04 -0.17 0.11 -0.55 8.47 7.91 2kl2A12 GLN 14 HA 0.09 0.08 0.28 -0.75 4.36 4.06 2kl2A12 GLN 14 HB2 0.06 -0.05 0.14 -0.04 2.15 2.26 2kl2A12 GLN 14 HB3 0.06 -0.02 0.10 -0.04 2.02 2.12 2kl2A12 GLN 14 HG2 0.18 0.03 -0.12 -0.04 2.40 2.45 2kl2A12 GLN 14 HG3 0.24 0.06 0.05 -0.04 2.39 2.71 2kl2A12 GLN 14 HE21 0.07 0.49 0.22 -0.04 6.97 7.70 2kl2A12 GLN 14 HE22 0.03 -0.06 0.17 -0.04 7.69 7.79 2kl2A12 PRO 15 HA 0.07 0.13 0.31 -0.51 4.44 4.44 2kl2A12 PRO 15 HB2 0.14 0.08 0.01 -0.04 2.28 2.46 2kl2A12 PRO 15 HB3 0.12 0.06 0.12 -0.04 2.02 2.27 2kl2A12 PRO 15 HG2 0.14 -0.01 0.09 -0.04 2.03 2.20 2kl2A12 PRO 15 HG3 0.27 0.08 0.06 -0.04 2.03 2.39 2kl2A12 PRO 15 HD2 0.15 0.02 0.23 -0.04 3.68 4.03 2kl2A12 PRO 15 HD3 0.12 0.19 0.17 -0.04 3.65 4.09 2kl2A12 ASN 16 H 0.05 0.05 -0.39 -0.55 8.53 7.69 2kl2A12 ASN 16 HA 0.10 0.11 0.33 -0.75 4.76 4.54 2kl2A12 ASN 16 HB2 -0.07 0.13 -0.04 -0.04 2.88 2.86 2kl2A12 ASN 16 HB3 -0.21 -0.02 -0.02 -0.04 2.79 2.51 2kl2A12 ASN 16 HD21 0.06 0.04 -0.05 -0.04 7.03 7.04 2kl2A12 ASN 16 HD22 0.56 0.05 -0.03 -0.04 7.74 8.27 2kl2A12 HIS 17 H 0.08 0.55 -0.07 -0.55 8.41 8.43 2kl2A12 HIS 17 HA -0.13 -0.07 0.20 -0.75 4.63 3.87 2kl2A12 HIS 17 HB2 -0.08 -0.04 0.01 -0.04 3.26 3.11 2kl2A12 HIS 17 HB3 -0.05 0.10 -0.07 -0.04 3.20 3.14 2kl2A12 HIS 17 HD2 -0.07 -0.02 -0.35 -0.04 6.97 6.49 2kl2A12 HIS 17 HE1 -0.10 0.04 -0.16 -0.04 7.75 7.48 2kl2A12 LYS 18 H 0.08 0.25 -0.48 -0.55 8.42 7.71 2kl2A12 LYS 18 HA 0.09 0.01 0.17 -0.75 4.32 3.84 2kl2A12 LYS 18 HB2 0.07 -0.02 0.04 -0.04 1.87 1.92 2kl2A12 LYS 18 HB3 0.06 0.02 0.04 -0.04 1.79 1.87 2kl2A12 LYS 18 HG2 0.08 0.07 0.04 -0.04 1.46 1.60 2kl2A12 LYS 18 HG3 0.08 0.01 -0.01 -0.04 1.46 1.50 2kl2A12 LYS 18 HD2 0.10 0.00 -0.30 -0.04 1.69 1.45 2kl2A12 LYS 18 HD3 0.09 -0.04 -0.10 -0.04 1.68 1.59 2kl2A12 LYS 18 HE2 0.09 0.04 -0.00 -0.04 2.99 3.08 2kl2A12 LYS 18 HE3 0.14 -0.01 -0.03 -0.04 2.99 3.05 2kl2A12 VAL 19 H -0.04 0.58 -0.34 -0.55 8.24 7.89 2kl2A12 VAL 19 HA 0.04 0.04 0.52 -0.75 4.13 3.98 2kl2A12 VAL 19 HB -0.30 -0.01 0.02 -0.04 2.12 1.78 2kl2A12 VAL 19 HG13 -0.11 0.02 0.05 -0.04 0.97 0.88 2kl2A12 VAL 19 HG23 -0.31 -0.01 -0.04 -0.04 0.95 0.56 2kl2A12 MET 20 H -0.15 0.43 -0.07 -0.55 8.47 8.14 2kl2A12 MET 20 HA -0.10 0.14 0.24 -0.75 4.52 4.04 2kl2A12 MET 20 HB2 -0.17 -0.03 0.07 -0.04 2.15 1.99 2kl2A12 MET 20 HB3 -0.27 -0.07 0.00 -0.04 2.03 1.65 2kl2A12 MET 20 HG2 -0.69 0.08 0.03 -0.04 2.63 2.01 2kl2A12 MET 20 HG3 -0.25 0.04 -0.28 -0.04 2.56 2.03 2kl2A12 MET 20 HE3 -0.79 -0.02 -0.04 -0.04 2.10 1.21 2kl2A12 LEU 21 H 0.02 0.30 -0.93 -0.55 8.37 7.21 2kl2A12 LEU 21 HA 0.02 0.11 0.72 -0.75 4.35 4.45 2kl2A12 LEU 21 HB2 0.04 0.19 -0.01 -0.04 1.64 1.82 2kl2A12 LEU 21 HB3 0.03 -0.07 0.08 -0.04 1.64 1.64 2kl2A12 LEU 21 HG 0.18 0.09 -0.29 -0.04 1.64 1.57 2kl2A12 LEU 21 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 2kl2A12 LEU 21 HD23 0.11 0.01 -0.15 -0.04 0.89 0.81 2kl2A12 ASP 22 H -0.03 0.50 -0.15 -0.55 8.40 8.18 2kl2A12 ASP 22 HA -0.09 0.10 0.84 -0.75 4.63 4.72 2kl2A12 ASP 22 HB2 -0.48 0.14 0.23 -0.04 2.71 2.56 2kl2A12 ASP 22 HB3 -0.46 -0.13 0.10 -0.04 2.70 2.16 2kl2A12 HIS 23 H 0.02 0.25 -0.01 -0.55 8.41 8.12 2kl2A12 HIS 23 HA -0.10 0.28 0.28 -0.75 4.63 4.33 2kl2A12 HIS 23 HB2 -0.06 0.09 0.05 -0.04 3.26 3.30 2kl2A12 HIS 23 HB3 -0.07 -0.00 0.05 -0.04 3.20 3.13 2kl2A12 HIS 23 HD2 -0.04 0.05 -0.21 -0.04 6.97 6.72 2kl2A12 HIS 23 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 2kl2A12 SER 24 H -0.19 0.04 -0.47 -0.55 8.46 7.29 2kl2A12 SER 24 HA -0.20 0.05 0.40 -0.75 4.49 3.98 2kl2A12 SER 24 HB2 -0.36 0.06 -0.05 -0.04 3.95 3.56 2kl2A12 SER 24 HB3 -0.14 0.03 0.05 -0.04 3.93 3.83 2kl2A12 HIS 25 H -0.43 0.62 -0.20 -0.55 8.41 7.86 2kl2A12 HIS 25 HA -0.38 0.09 0.72 -0.75 4.63 4.30 2kl2A12 HIS 25 HB2 -0.56 0.22 0.05 -0.04 3.26 2.93 2kl2A12 HIS 25 HB3 -1.73 -0.10 0.09 -0.04 3.20 1.42 2kl2A12 HIS 25 HD2 -0.14 0.02 -0.10 -0.04 6.97 6.71 2kl2A12 HIS 25 HE1 -0.02 0.00 0.03 -0.04 7.75 7.71 2kl2A12 GLY 26 H -0.21 0.23 -0.34 -0.55 8.43 7.56 2kl2A12 GLY 26 HA2 -0.20 0.00 0.24 -0.51 4.01 3.54 2kl2A12 GLY 26 HA3 -0.08 0.01 0.53 -0.51 4.01 3.97 2kl2A12 LEU 27 H 0.01 -0.05 0.16 -0.55 8.37 7.95 2kl2A12 LEU 27 HA 0.28 0.11 0.45 -0.75 4.35 4.43 2kl2A12 LEU 27 HB2 0.25 -0.01 0.12 -0.04 1.64 1.96 2kl2A12 LEU 27 HB3 0.09 -0.17 0.12 -0.04 1.64 1.63 2kl2A12 LEU 27 HG 0.09 0.00 -0.07 -0.04 1.64 1.63 2kl2A12 LEU 27 HD13 0.05 0.00 -0.40 -0.04 0.93 0.54 2kl2A12 LEU 27 HD23 -0.04 0.01 0.00 -0.04 0.89 0.82 2kl2A12 ALA 28 H 0.08 0.27 0.25 -0.55 8.40 8.46 2kl2A12 ALA 28 HA 0.13 0.28 0.67 -0.75 4.34 4.67 2kl2A12 ALA 28 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 2kl2A12 ALA 29 H 0.18 0.65 0.30 -0.55 8.40 8.98 2kl2A12 ALA 29 HA 0.11 0.11 0.69 -0.75 4.34 4.49 2kl2A12 ALA 29 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 2kl2A12 PHE 30 H 0.08 0.17 0.12 -0.55 8.34 8.15 2kl2A12 PHE 30 HA -0.97 0.17 0.63 -0.75 4.62 3.70 2kl2A12 PHE 30 HB2 -0.17 0.02 0.13 -0.04 3.15 3.10 2kl2A12 PHE 30 HB3 -0.14 -0.02 0.26 -0.04 3.06 3.11 2kl2A12 PHE 30 HD2 -0.23 -0.01 0.06 -0.04 7.28 7.06 2kl2A12 PHE 30 HE2 -0.05 -0.03 -0.05 -0.04 7.38 7.22 2kl2A12 PHE 30 HZ -0.03 -0.01 -0.09 -0.04 7.32 7.15 2kl2A12 ARG 31 H -0.49 0.60 0.49 -0.55 8.46 8.50 2kl2A12 ARG 31 HA -0.56 0.14 0.81 -0.75 4.34 3.97 2kl2A12 ARG 31 HB2 -0.26 -0.06 0.09 -0.04 1.90 1.62 2kl2A12 ARG 31 HB3 -0.31 0.01 0.15 -0.04 1.80 1.60 2kl2A12 ARG 31 HG2 -0.40 -0.01 0.03 -0.04 1.67 1.25 2kl2A12 ARG 31 HG3 -1.65 -0.03 0.05 -0.04 1.67 -0.00 2kl2A12 ARG 31 HD2 -0.99 0.04 -0.04 -0.04 3.22 2.19 2kl2A12 ARG 31 HD3 -0.71 0.15 0.13 -0.04 3.22 2.74 2kl2A12 GLY 32 H -0.97 0.34 -0.33 -0.55 8.43 6.92 2kl2A12 GLY 32 HA2 -0.67 -0.05 0.11 -0.51 4.01 2.89 2kl2A12 GLY 32 HA3 -0.38 0.30 0.54 -0.51 4.01 3.96 2kl2A12 ARG 33 H -0.13 0.46 0.28 -0.55 8.46 8.51 2kl2A12 ARG 33 HA 0.01 -0.10 0.90 -0.75 4.34 4.40 2kl2A12 ARG 33 HB2 0.16 0.18 0.27 -0.04 1.90 2.47 2kl2A12 ARG 33 HB3 0.14 0.00 -0.16 -0.04 1.80 1.74 2kl2A12 ARG 33 HG2 0.03 -0.12 -0.14 -0.04 1.67 1.40 2kl2A12 ARG 33 HG3 0.10 0.05 -0.16 -0.04 1.67 1.62 2kl2A12 ARG 33 HD2 0.21 0.03 -0.06 -0.04 3.22 3.36 2kl2A12 ARG 33 HD3 0.13 -0.06 -0.13 -0.04 3.22 3.13 2kl2A12 GLY 34 H 0.23 0.48 0.10 -0.55 8.43 8.69 2kl2A12 GLY 34 HA2 0.11 -0.13 0.78 -0.51 4.01 4.26 2kl2A12 GLY 34 HA3 0.20 0.17 0.18 -0.51 4.01 4.04 2kl2A12 CYS 35 H 0.03 0.47 0.24 -0.55 8.50 8.69 2kl2A12 CYS 35 HA 0.29 0.19 0.60 -0.75 4.58 4.90 2kl2A12 CYS 35 HB2 0.06 0.05 -0.12 -0.04 2.97 2.92 2kl2A12 CYS 35 HB3 0.13 0.05 -0.01 -0.04 2.97 3.10 2kl2A12 THR 36 H 0.05 0.33 -0.11 -0.55 8.28 8.01 2kl2A12 THR 36 HA -0.18 0.02 0.72 -0.75 4.39 4.20 2kl2A12 THR 36 HB 0.27 0.16 0.04 -0.04 4.32 4.75 2kl2A12 THR 36 HG23 -0.04 0.01 -0.04 -0.04 1.22 1.12 2kl2A12 VAL 37 H -0.07 0.27 0.28 -0.55 8.24 8.17 2kl2A12 VAL 37 HA -0.04 0.09 0.45 -0.75 4.13 3.88 2kl2A12 VAL 37 HB -0.06 -0.00 -0.03 -0.04 2.12 1.98 2kl2A12 VAL 37 HG13 -0.04 -0.00 -0.05 -0.04 0.97 0.84 2kl2A12 VAL 37 HG23 -0.06 0.04 -0.11 -0.04 0.95 0.78 2kl2A12 GLU 38 H -0.12 0.13 0.05 -0.55 8.60 8.11 2kl2A12 GLU 38 HA -0.22 0.05 0.66 -0.75 4.29 4.02 2kl2A12 GLU 38 HB2 -0.65 0.02 0.13 -0.04 2.09 1.54 2kl2A12 GLU 38 HB3 -0.55 -0.09 0.17 -0.04 1.99 1.47 2kl2A12 GLU 38 HG2 -0.08 0.01 0.14 -0.04 2.34 2.37 2kl2A12 GLU 38 HG3 -0.11 0.01 0.09 -0.04 2.34 2.29 2kl2A12 SER 39 H -0.20 0.11 0.09 -0.55 8.46 7.91 2kl2A12 SER 39 HA -0.07 0.12 0.01 -0.75 4.49 3.80 2kl2A12 SER 39 HB2 -0.12 -0.13 -0.52 -0.04 3.95 3.14 2kl2A12 SER 39 HB3 -0.04 0.09 -0.94 -0.04 3.93 3.00 2kl2A12 PHE 40 H 0.10 0.63 0.36 -0.55 8.34 8.88 2kl2A12 PHE 40 HA -0.04 0.39 0.89 -0.75 4.62 5.10 2kl2A12 PHE 40 HB2 0.09 -0.10 0.11 -0.04 3.15 3.21 2kl2A12 PHE 40 HB3 0.06 0.24 0.02 -0.04 3.06 3.34 2kl2A12 PHE 40 HD2 0.04 0.04 -0.11 -0.04 7.28 7.21 2kl2A12 PHE 40 HE2 0.01 -0.06 -0.11 -0.04 7.38 7.17 2kl2A12 PHE 40 HZ 0.09 -0.11 -0.04 -0.04 7.32 7.22 2kl2A12 PRO 41 HA -0.72 -0.04 0.60 -0.51 4.44 3.78 2kl2A12 PRO 41 HB2 -0.43 -0.07 0.08 -0.04 2.28 1.83 2kl2A12 PRO 41 HB3 -1.30 0.00 -0.00 -0.04 2.02 0.69 2kl2A12 PRO 41 HG2 -0.17 0.07 0.08 -0.04 2.03 1.97 2kl2A12 PRO 41 HG3 -0.23 -0.03 -0.04 -0.04 2.03 1.69 2kl2A12 PRO 41 HD2 0.10 0.39 0.31 -0.04 3.68 4.44 2kl2A12 PRO 41 HD3 0.06 0.37 0.35 -0.04 3.65 4.39 2kl2A12 LEU 42 H 0.07 0.26 0.25 -0.55 8.37 8.41 2kl2A12 LEU 42 HA 0.17 0.18 0.77 -0.75 4.35 4.72 2kl2A12 LEU 42 HB2 0.26 0.10 0.09 -0.04 1.64 2.04 2kl2A12 LEU 42 HB3 0.32 -0.13 0.18 -0.04 1.64 1.96 2kl2A12 LEU 42 HG 0.34 -0.02 -0.12 -0.04 1.64 1.80 2kl2A12 LEU 42 HD13 0.28 -0.03 -0.25 -0.04 0.93 0.89 2kl2A12 LEU 42 HD23 0.26 0.02 -0.28 -0.04 0.89 0.85 2kl2A12 VAL 43 H 0.15 0.52 0.23 -0.55 8.24 8.60 2kl2A12 VAL 43 HA 0.29 0.38 0.61 -0.75 4.13 4.66 2kl2A12 VAL 43 HB 0.05 -0.12 0.02 -0.04 2.12 2.03 2kl2A12 VAL 43 HG13 -0.06 0.01 -0.06 -0.04 0.97 0.82 2kl2A12 VAL 43 HG23 0.10 0.10 -0.18 -0.04 0.95 0.93 2kl2A12 ILE 44 H 0.07 0.34 0.14 -0.55 8.25 8.25 2kl2A12 ILE 44 HA 0.02 0.13 0.75 -0.75 4.18 4.33 2kl2A12 ILE 44 HB -0.01 -0.00 0.01 -0.04 1.89 1.86 2kl2A12 ILE 44 HG12 -0.03 0.05 -0.23 -0.04 1.49 1.25 2kl2A12 ILE 44 HG13 -0.11 0.02 -0.40 -0.04 1.21 0.68 2kl2A12 ILE 44 HG23 -0.00 0.02 -0.32 -0.04 0.93 0.59 2kl2A12 ILE 44 HD13 -0.41 -0.00 -0.10 -0.04 0.88 0.32 2kl2A12 ALA 45 H 0.02 0.56 0.14 -0.55 8.40 8.57 2kl2A12 ALA 45 HA -0.15 0.17 0.79 -0.75 4.34 4.40 2kl2A12 ALA 45 HB3 -1.00 -0.00 -0.06 -0.04 1.41 0.31 2kl2A12 GLY 46 H 0.10 0.13 0.14 -0.55 8.43 8.26 2kl2A12 GLY 46 HA2 0.19 0.08 0.34 -0.51 4.01 4.11 2kl2A12 GLY 46 HA3 0.23 0.07 0.45 -0.51 4.01 4.24 2kl2A12 GLU 47 H -0.05 0.14 0.18 -0.55 8.60 8.32 2kl2A12 GLU 47 HA -0.04 0.18 0.57 -0.75 4.29 4.25 2kl2A12 GLU 47 HB2 -0.12 -0.01 0.09 -0.04 2.09 2.01 2kl2A12 GLU 47 HB3 -0.53 0.01 0.06 -0.04 1.99 1.49 2kl2A12 GLU 47 HG2 -0.12 0.02 0.01 -0.04 2.34 2.21 2kl2A12 GLU 47 HG3 -0.06 0.03 0.08 -0.04 2.34 2.35 2kl2A12 HIS 48 H 0.02 0.03 -0.07 -0.55 8.41 7.84 2kl2A12 HIS 48 HA -0.06 0.23 0.65 -0.75 4.63 4.69 2kl2A12 HIS 48 HB2 0.07 0.00 -0.01 -0.04 3.26 3.29 2kl2A12 HIS 48 HB3 -0.07 0.02 0.10 -0.04 3.20 3.21 2kl2A12 HIS 48 HD2 0.08 0.02 -0.01 -0.04 6.97 7.02 2kl2A12 HIS 48 HE1 0.00 0.02 -0.05 -0.04 7.75 7.68 2kl2A12 ASN 49 H 0.07 0.12 -0.51 -0.55 8.53 7.67 2kl2A12 ASN 49 HA 0.06 0.07 0.03 -0.75 4.76 4.17 2kl2A12 ASN 49 HB2 0.05 0.06 -0.27 -0.04 2.88 2.67 2kl2A12 ASN 49 HB3 0.08 0.02 -0.40 -0.04 2.79 2.45 2kl2A12 ASN 49 HD21 0.04 0.30 -0.11 -0.04 7.03 7.22 2kl2A12 ASN 49 HD22 0.03 -0.05 -0.06 -0.04 7.74 7.61 2kl2A12 ILE 50 H 0.08 0.44 -0.06 -0.55 8.25 8.16 2kl2A12 ILE 50 HA -0.11 0.17 0.58 -0.75 4.18 4.07 2kl2A12 ILE 50 HB 0.07 -0.03 0.07 -0.04 1.89 1.96 2kl2A12 ILE 50 HG12 0.15 0.08 -0.17 -0.04 1.49 1.51 2kl2A12 ILE 50 HG13 0.21 -0.17 -0.43 -0.04 1.21 0.78 2kl2A12 ILE 50 HG23 -1.04 0.02 -0.09 -0.04 0.93 -0.23 2kl2A12 ILE 50 HD13 0.25 -0.01 -0.05 -0.04 0.88 1.03 2kl2A12 PRO 51 HA -0.04 0.25 0.92 -0.51 4.44 5.06 2kl2A12 PRO 51 HB2 0.04 0.01 -0.10 -0.04 2.28 2.19 2kl2A12 PRO 51 HB3 0.02 0.04 0.03 -0.04 2.02 2.06 2kl2A12 PRO 51 HG2 -0.44 -0.04 0.06 -0.04 2.03 1.56 2kl2A12 PRO 51 HG3 -0.72 -0.02 0.02 -0.04 2.03 1.26 2kl2A12 PRO 51 HD2 -0.31 0.02 0.31 -0.04 3.68 3.66 2kl2A12 PRO 51 HD3 -0.12 0.29 0.04 -0.04 3.65 3.81 2kl2A12 TRP 52 H 0.17 0.78 0.20 -0.55 7.97 8.58 2kl2A12 TRP 52 HA 0.14 0.10 0.80 -0.75 4.62 4.91 2kl2A12 TRP 52 HB2 0.02 0.01 0.05 -0.04 3.23 3.27 2kl2A12 TRP 52 HB3 0.17 -0.10 0.03 -0.04 3.23 3.29 2kl2A12 TRP 52 HD1 -0.42 -0.03 -0.11 -0.04 7.22 6.62 2kl2A12 TRP 52 HE1 -0.11 -0.05 -0.10 -0.04 10.20 9.89 2kl2A12 TRP 52 HE3 -0.48 -0.09 -0.04 -0.04 7.59 6.93 2kl2A12 TRP 52 HZ2 0.16 -0.06 -0.07 -0.04 7.44 7.44 2kl2A12 TRP 52 HZ3 -0.97 0.10 -0.24 -0.04 7.13 5.97 2kl2A12 TRP 52 HH2 -0.11 0.00 -0.05 -0.04 7.19 6.99 2kl2A12 LEU 53 H 0.27 0.14 0.14 -0.55 8.37 8.37 2kl2A12 LEU 53 HA 0.17 0.17 0.34 -0.75 4.35 4.27 2kl2A12 LEU 53 HB2 0.11 -0.01 0.02 -0.04 1.64 1.72 2kl2A12 LEU 53 HB3 0.07 -0.05 0.01 -0.04 1.64 1.63 2kl2A12 LEU 53 HG -0.15 0.03 -0.05 -0.04 1.64 1.44 2kl2A12 LEU 53 HD13 0.27 0.02 -0.07 -0.04 0.93 1.11 2kl2A12 LEU 53 HD23 -0.12 -0.01 -0.09 -0.04 0.89 0.62 2kl2A12 LEU 54 H 0.28 -0.03 -0.52 -0.55 8.37 7.55 2kl2A12 LEU 54 HA 0.19 -0.07 0.37 -0.75 4.35 4.09 2kl2A12 LEU 54 HB2 -0.10 0.18 -0.03 -0.04 1.64 1.65 2kl2A12 LEU 54 HB3 -0.35 0.00 -0.06 -0.04 1.64 1.20 2kl2A12 LEU 54 HG 0.10 0.16 -0.07 -0.04 1.64 1.79 2kl2A12 LEU 54 HD13 -0.12 -0.00 -0.12 -0.04 0.93 0.64 2kl2A12 LEU 54 HD23 0.30 -0.07 -0.04 -0.04 0.89 1.05 2kl2A12 TYR 55 H 0.33 0.38 0.17 -0.55 8.29 8.61 2kl2A12 TYR 55 HA 0.01 -0.03 0.05 -0.75 4.56 3.83 2kl2A12 TYR 55 HB2 0.11 -0.13 -0.13 -0.04 3.06 2.87 2kl2A12 TYR 55 HB3 0.16 0.03 0.12 -0.04 2.98 3.24 2kl2A12 TYR 55 HD2 0.02 -0.01 -0.07 -0.04 7.15 7.05 2kl2A12 TYR 55 HE2 0.10 -0.01 -0.04 -0.04 6.85 6.86 2kl2A12 LEU 56 H 0.34 0.18 0.11 -0.55 8.37 8.45 2kl2A12 LEU 56 HA -0.14 0.06 0.76 -0.75 4.35 4.27 2kl2A12 LEU 56 HB2 -0.04 0.13 -0.23 -0.04 1.64 1.46 2kl2A12 LEU 56 HB3 -0.03 -0.04 0.18 -0.04 1.64 1.71 2kl2A12 LEU 56 HG -0.04 0.00 0.06 -0.04 1.64 1.62 2kl2A12 LEU 56 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.77 2kl2A12 LEU 56 HD23 -0.07 0.02 0.03 -0.04 0.89 0.82 2kl2A12 PRO 57 HA -0.78 0.12 0.45 -0.51 4.44 3.71 2kl2A12 PRO 57 HB2 -0.14 0.00 0.02 -0.04 2.28 2.13 2kl2A12 PRO 57 HB3 -0.06 -0.04 0.13 -0.04 2.02 2.01 2kl2A12 PRO 57 HG2 -0.09 0.04 0.07 -0.04 2.03 2.00 2kl2A12 PRO 57 HG3 -0.05 0.01 0.07 -0.04 2.03 2.02 2kl2A12 PRO 57 HD2 -0.21 0.14 0.18 -0.04 3.68 3.75 2kl2A12 PRO 57 HD3 -0.24 0.07 0.06 -0.04 3.65 3.50 2kl2A12 GLY 58 H -0.43 0.29 0.22 -0.55 8.43 7.97 2kl2A12 GLY 58 HA2 -0.16 -0.12 0.35 -0.51 4.01 3.57 2kl2A12 GLY 58 HA3 -0.12 0.03 0.30 -0.51 4.01 3.71 2kl2A12 LYS 59 H -0.17 0.59 -0.33 -0.55 8.42 7.95 2kl2A12 LYS 59 HA -0.04 0.07 0.76 -0.75 4.32 4.35 2kl2A12 LYS 59 HB2 -0.07 0.11 -0.29 -0.04 1.87 1.58 2kl2A12 LYS 59 HB3 -0.07 0.02 -0.11 -0.04 1.79 1.60 2kl2A12 LYS 59 HG2 -0.02 0.03 -0.03 -0.04 1.46 1.41 2kl2A12 LYS 59 HG3 -0.02 -0.02 -0.07 -0.04 1.46 1.30 2kl2A12 LYS 59 HD2 0.08 -0.06 -0.05 -0.04 1.69 1.63 2kl2A12 LYS 59 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.64 2kl2A12 LYS 59 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2kl2A12 LYS 59 HE3 -0.01 0.02 -0.11 -0.04 2.99 2.84 2kl2A12 GLY 60 H 0.00 0.13 0.02 -0.55 8.43 8.04 2kl2A12 GLY 60 HA2 0.09 -0.01 0.25 -0.51 4.01 3.83 2kl2A12 GLY 60 HA3 -0.05 0.17 0.41 -0.51 4.01 4.02 2kl2A12 HIS 61 H 0.12 0.76 0.34 -0.55 8.41 9.09 2kl2A12 HIS 61 HA 0.06 0.13 0.82 -0.75 4.63 4.89 2kl2A12 HIS 61 HB2 0.15 0.26 0.08 -0.04 3.26 3.71 2kl2A12 HIS 61 HB3 0.12 -0.06 -0.03 -0.04 3.20 3.18 2kl2A12 HIS 61 HD2 0.17 0.02 -0.45 -0.04 6.97 6.67 2kl2A12 HIS 61 HE1 0.05 -0.01 -0.05 -0.04 7.75 7.69 2kl2A12 CYS 62 H 0.19 0.14 0.16 -0.55 8.50 8.44 2kl2A12 CYS 62 HA 0.11 0.17 0.60 -0.75 4.58 4.71 2kl2A12 CYS 62 HB2 0.08 -0.08 0.20 -0.04 2.97 3.13 2kl2A12 CYS 62 HB3 0.06 0.17 0.02 -0.04 2.97 3.17 2kl2A12 VAL 63 H 0.23 0.23 0.25 -0.55 8.24 8.40 2kl2A12 VAL 63 HA 0.17 0.39 0.51 -0.75 4.13 4.45 2kl2A12 VAL 63 HB 0.32 -0.06 0.20 -0.04 2.12 2.54 2kl2A12 VAL 63 HG13 0.16 0.00 -0.04 -0.04 0.97 1.05 2kl2A12 VAL 63 HG23 0.28 0.02 0.01 -0.04 0.95 1.23 2kl2A12 THR 64 H 0.13 0.36 0.47 -0.55 8.28 8.70 2kl2A12 THR 64 HA 0.24 -0.05 0.65 -0.75 4.39 4.47 2kl2A12 THR 64 HB 0.12 -0.01 0.18 -0.04 4.32 4.57 2kl2A12 THR 64 HG23 0.08 0.03 0.13 -0.04 1.22 1.42 2kl2A12 GLY 65 H 0.27 0.44 0.40 -0.55 8.43 9.00 2kl2A12 GLY 65 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.80 2kl2A12 GLY 65 HA3 -0.25 0.10 0.48 -0.51 4.01 3.83 2kl2A12 GLU 66 H -0.27 0.21 0.24 -0.55 8.60 8.23 2kl2A12 GLU 66 HA 0.15 -0.02 0.90 -0.75 4.29 4.57 2kl2A12 GLU 66 HB2 0.31 -0.05 0.02 -0.04 2.09 2.33 2kl2A12 GLU 66 HB3 0.27 0.11 0.12 -0.04 1.99 2.44 2kl2A12 GLU 66 HG2 0.32 0.03 0.06 -0.04 2.34 2.71 2kl2A12 GLU 66 HG3 0.16 -0.05 -0.35 -0.04 2.34 2.05 2kl2A12 ILE 67 H -0.08 0.56 0.16 -0.55 8.25 8.35 2kl2A12 ILE 67 HA 0.20 0.15 0.91 -0.75 4.18 4.68 2kl2A12 ILE 67 HB -0.09 0.14 -0.29 -0.04 1.89 1.60 2kl2A12 ILE 67 HG12 0.35 0.04 -0.30 -0.04 1.49 1.54 2kl2A12 ILE 67 HG13 0.23 -0.28 -0.66 -0.04 1.21 0.45 2kl2A12 ILE 67 HG23 0.12 0.02 -0.16 -0.04 0.93 0.86 2kl2A12 ILE 67 HD13 0.18 0.04 -0.23 -0.04 0.88 0.83 2kl2A12 TYR 68 H 0.21 0.30 0.05 -0.55 8.29 8.30 2kl2A12 TYR 68 HA 0.03 0.30 1.14 -0.75 4.56 5.28 2kl2A12 TYR 68 HB2 0.01 -0.09 -0.01 -0.04 3.06 2.93 2kl2A12 TYR 68 HB3 0.02 0.07 -0.02 -0.04 2.98 3.00 2kl2A12 TYR 68 HD2 0.00 -0.09 -0.28 -0.04 7.15 6.74 2kl2A12 TYR 68 HE2 0.07 -0.04 -0.13 -0.04 6.85 6.71 2kl2A12 GLU 69 H -0.03 0.48 0.34 -0.55 8.60 8.83 2kl2A12 GLU 69 HA 0.15 0.20 0.90 -0.75 4.29 4.79 2kl2A12 GLU 69 HB2 0.11 0.02 0.14 -0.04 2.09 2.32 2kl2A12 GLU 69 HB3 -0.00 -0.08 0.13 -0.04 1.99 1.99 2kl2A12 GLU 69 HG2 -0.01 0.01 -0.22 -0.04 2.34 2.08 2kl2A12 GLU 69 HG3 -0.13 0.08 -0.08 -0.04 2.34 2.17 2kl2A12 VAL 70 H 0.04 0.82 0.31 -0.55 8.24 8.86 2kl2A12 VAL 70 HA 0.07 0.17 0.52 -0.75 4.13 4.14 2kl2A12 VAL 70 HB 0.07 -0.04 0.17 -0.04 2.12 2.28 2kl2A12 VAL 70 HG13 0.11 0.01 -0.18 -0.04 0.97 0.87 2kl2A12 VAL 70 HG23 0.10 -0.01 -0.15 -0.04 0.95 0.85 2kl2A12 ASP 71 H 0.05 0.26 0.25 -0.55 8.40 8.41 2kl2A12 ASP 71 HA 0.02 0.29 0.93 -0.75 4.63 5.11 2kl2A12 ASP 71 HB2 0.04 -0.13 0.19 -0.04 2.71 2.77 2kl2A12 ASP 71 HB3 0.02 -0.11 0.22 -0.04 2.70 2.80 2kl2A12 GLU 72 H 0.01 0.24 0.17 -0.55 8.60 8.48 2kl2A12 GLU 72 HA 0.01 0.10 0.35 -0.75 4.29 3.99 2kl2A12 GLU 72 HB2 0.00 0.01 0.19 -0.04 2.09 2.25 2kl2A12 GLU 72 HB3 0.01 0.07 0.00 -0.04 1.99 2.02 2kl2A12 GLU 72 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 2kl2A12 GLU 72 HG3 -0.01 0.01 0.05 -0.04 2.34 2.36 2kl2A12 GLN 73 H 0.00 0.08 -0.13 -0.55 8.47 7.88 2kl2A12 GLN 73 HA 0.03 0.09 0.26 -0.75 4.36 3.98 2kl2A12 GLN 73 HB2 -0.03 -0.00 0.08 -0.04 2.15 2.15 2kl2A12 GLN 73 HB3 -0.05 -0.17 0.09 -0.04 2.02 1.85 2kl2A12 GLN 73 HG2 -0.10 0.03 -0.17 -0.04 2.40 2.11 2kl2A12 GLN 73 HG3 -0.05 0.25 -0.59 -0.04 2.39 1.96 2kl2A12 GLN 73 HE21 0.08 -0.00 0.13 -0.04 6.97 7.14 2kl2A12 GLN 73 HE22 0.06 -0.01 0.00 -0.04 7.69 7.70 2kl2A12 MET 74 H 0.02 0.12 -0.22 -0.55 8.47 7.84 2kl2A12 MET 74 HA 0.04 0.35 0.56 -0.75 4.52 4.72 2kl2A12 MET 74 HB2 -0.01 -0.08 -0.25 -0.04 2.15 1.77 2kl2A12 MET 74 HB3 0.04 -0.02 0.18 -0.04 2.03 2.19 2kl2A12 MET 74 HG2 0.01 0.13 -0.13 -0.04 2.63 2.61 2kl2A12 MET 74 HG3 0.06 -0.06 -0.29 -0.04 2.56 2.22 2kl2A12 MET 74 HE3 -0.17 0.03 -0.45 -0.04 2.10 1.46 2kl2A12 LEU 75 H 0.07 0.42 -0.03 -0.55 8.37 8.29 2kl2A12 LEU 75 HA 0.16 0.01 0.31 -0.75 4.35 4.07 2kl2A12 LEU 75 HB2 0.06 0.05 0.01 -0.04 1.64 1.71 2kl2A12 LEU 75 HB3 0.04 0.04 -0.03 -0.04 1.64 1.64 2kl2A12 LEU 75 HG 0.11 0.00 -0.07 -0.04 1.64 1.64 2kl2A12 LEU 75 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.77 2kl2A12 LEU 75 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.86 2kl2A12 ARG 76 H 0.08 0.64 -0.19 -0.55 8.46 8.45 2kl2A12 ARG 76 HA 0.07 -0.01 0.44 -0.75 4.34 4.09 2kl2A12 ARG 76 HB2 0.07 0.12 0.08 -0.04 1.90 2.13 2kl2A12 ARG 76 HB3 0.06 -0.01 -0.07 -0.04 1.80 1.73 2kl2A12 ARG 76 HG2 0.03 -0.09 -0.14 -0.04 1.67 1.42 2kl2A12 ARG 76 HG3 0.03 -0.02 -0.03 -0.04 1.67 1.61 2kl2A12 ARG 76 HD2 0.03 -0.01 -0.07 -0.04 3.22 3.13 2kl2A12 ARG 76 HD3 0.03 0.08 0.02 -0.04 3.22 3.31 2kl2A12 PHE 77 H 0.22 0.48 -0.13 -0.55 8.34 8.35 2kl2A12 PHE 77 HA 0.01 0.02 0.52 -0.75 4.62 4.42 2kl2A12 PHE 77 HB2 0.02 0.08 0.23 -0.04 3.15 3.45 2kl2A12 PHE 77 HB3 -0.00 0.11 0.34 -0.04 3.06 3.46 2kl2A12 PHE 77 HD2 -0.05 -0.00 -0.05 -0.04 7.28 7.13 2kl2A12 PHE 77 HE2 -0.33 -0.04 -0.04 -0.04 7.38 6.94 2kl2A12 PHE 77 HZ -0.23 -0.02 -0.01 -0.04 7.32 7.02 2kl2A12 LEU 78 H 0.21 0.76 -0.06 -0.55 8.37 8.73 2kl2A12 LEU 78 HA -0.13 -0.02 0.35 -0.75 4.35 3.80 2kl2A12 LEU 78 HB2 0.18 0.17 0.11 -0.04 1.64 2.06 2kl2A12 LEU 78 HB3 -0.11 -0.10 0.02 -0.04 1.64 1.40 2kl2A12 LEU 78 HG 0.15 0.25 -0.02 -0.04 1.64 1.97 2kl2A12 LEU 78 HD13 0.12 -0.03 -0.10 -0.04 0.93 0.88 2kl2A12 LEU 78 HD23 -0.12 -0.02 -0.06 -0.04 0.89 0.65 2kl2A12 ASP 79 H -0.00 0.47 -0.34 -0.55 8.40 7.97 2kl2A12 ASP 79 HA -0.42 -0.07 0.28 -0.75 4.63 3.67 2kl2A12 ASP 79 HB2 0.16 0.08 0.12 -0.04 2.71 3.03 2kl2A12 ASP 79 HB3 0.02 0.17 0.03 -0.04 2.70 2.87 2kl2A12 ASP 80 H -0.17 0.45 -0.59 -0.55 8.40 7.55 2kl2A12 ASP 80 HA -0.12 0.07 0.68 -0.75 4.63 4.51 2kl2A12 ASP 80 HB2 -0.08 -0.01 0.06 -0.04 2.71 2.64 2kl2A12 ASP 80 HB3 -0.21 0.17 0.14 -0.04 2.70 2.76 2kl2A12 PHE 81 H -0.19 0.41 -0.12 -0.55 8.34 7.88 2kl2A12 PHE 81 HA -0.36 0.16 0.75 -0.75 4.62 4.42 2kl2A12 PHE 81 HB2 -0.80 0.09 -0.04 -0.04 3.15 2.36 2kl2A12 PHE 81 HB3 -0.35 -0.01 0.15 -0.04 3.06 2.81 2kl2A12 PHE 81 HD2 -0.41 0.02 -0.15 -0.04 7.28 6.70 2kl2A12 PHE 81 HE2 -0.10 -0.03 -0.02 -0.04 7.38 7.19 2kl2A12 PHE 81 HZ -0.06 -0.02 -0.01 -0.04 7.32 7.19 2kl2A12 GLU 82 H -0.18 0.48 0.12 -0.55 8.60 8.47 2kl2A12 GLU 82 HA -0.10 0.21 0.73 -0.75 4.29 4.37 2kl2A12 GLU 82 HB2 -0.14 -0.02 0.12 -0.04 2.09 2.00 2kl2A12 GLU 82 HB3 -0.16 0.00 -0.02 -0.04 1.99 1.78 2kl2A12 GLU 82 HG2 -0.61 0.21 -0.01 -0.04 2.34 1.88 2kl2A12 GLU 82 HG3 -0.50 -0.08 -0.06 -0.04 2.34 1.67 2kl2A12 ASP 83 H -0.13 0.17 -0.64 -0.55 8.40 7.25 2kl2A12 ASP 83 HA -0.06 0.13 0.23 -0.75 4.63 4.17 2kl2A12 ASP 83 HB2 0.03 0.02 -0.33 -0.04 2.71 2.39 2kl2A12 ASP 83 HB3 0.00 -0.02 0.09 -0.04 2.70 2.73 2kl2A12 CYS 84 H -0.06 0.35 -0.06 -0.55 8.50 8.18 2kl2A12 CYS 84 HA 0.09 0.10 0.57 -0.75 4.58 4.59 2kl2A12 CYS 84 HB2 0.02 0.08 0.06 -0.04 2.97 3.09 2kl2A12 CYS 84 HB3 0.16 -0.04 -0.00 -0.04 2.97 3.05 2kl2A12 PRO 85 HA 0.10 0.19 0.53 -0.51 4.44 4.74 2kl2A12 PRO 85 HB2 0.03 0.04 0.07 -0.04 2.28 2.38 2kl2A12 PRO 85 HB3 0.05 -0.06 0.19 -0.04 2.02 2.16 2kl2A12 PRO 85 HG2 0.02 0.04 0.03 -0.04 2.03 2.07 2kl2A12 PRO 85 HG3 0.02 0.01 0.09 -0.04 2.03 2.10 2kl2A12 PRO 85 HD2 0.02 0.16 0.58 -0.04 3.68 4.40 2kl2A12 PRO 85 HD3 0.04 0.04 0.01 -0.04 3.65 3.70 2kl2A12 SER 86 H 0.03 0.14 -0.26 -0.55 8.46 7.82 2kl2A12 SER 86 HA 0.01 -0.02 0.43 -0.75 4.49 4.16 2kl2A12 SER 86 HB2 0.02 0.09 0.10 -0.04 3.95 4.11 2kl2A12 SER 86 HB3 0.03 -0.02 0.04 -0.04 3.93 3.94 2kl2A12 MET 87 H 0.08 0.62 0.05 -0.55 8.47 8.67 2kl2A12 MET 87 HA 0.10 0.07 0.65 -0.75 4.52 4.59 2kl2A12 MET 87 HB2 0.16 0.18 0.02 -0.04 2.15 2.47 2kl2A12 MET 87 HB3 0.14 -0.08 -0.07 -0.04 2.03 1.97 2kl2A12 MET 87 HG2 0.20 -0.01 -0.07 -0.04 2.63 2.70 2kl2A12 MET 87 HG3 0.10 0.03 -0.04 -0.04 2.56 2.61 2kl2A12 MET 87 HE3 0.04 0.00 -0.12 -0.04 2.10 1.98 2kl2A12 TYR 88 H 0.25 0.19 -0.09 -0.55 8.29 8.09 2kl2A12 TYR 88 HA 0.23 0.10 0.55 -0.75 4.56 4.69 2kl2A12 TYR 88 HB2 0.12 0.03 -0.14 -0.04 3.06 3.03 2kl2A12 TYR 88 HB3 0.19 -0.10 -0.30 -0.04 2.98 2.72 2kl2A12 TYR 88 HD2 0.09 0.02 -0.09 -0.04 7.15 7.13 2kl2A12 TYR 88 HE2 -0.20 -0.09 0.01 -0.04 6.85 6.53 2kl2A12 GLN 89 H 0.28 0.54 0.21 -0.55 8.47 8.95 2kl2A12 GLN 89 HA 0.17 0.06 0.64 -0.75 4.36 4.48 2kl2A12 GLN 89 HB2 0.05 0.05 0.09 -0.04 2.15 2.30 2kl2A12 GLN 89 HB3 0.04 0.02 0.08 -0.04 2.02 2.11 2kl2A12 GLN 89 HG2 0.04 -0.02 0.02 -0.04 2.40 2.40 2kl2A12 GLN 89 HG3 0.07 0.15 0.06 -0.04 2.39 2.63 2kl2A12 GLN 89 HE21 0.07 0.58 -0.49 -0.04 6.97 7.09 2kl2A12 GLN 89 HE22 0.03 -0.13 -0.14 -0.04 7.69 7.41 2kl2A12 ARG 90 H 0.08 0.17 0.14 -0.55 8.46 8.29 2kl2A12 ARG 90 HA -0.40 0.11 0.83 -0.75 4.34 4.13 2kl2A12 ARG 90 HB2 -0.25 -0.03 0.06 -0.04 1.90 1.64 2kl2A12 ARG 90 HB3 -0.10 -0.01 0.17 -0.04 1.80 1.81 2kl2A12 ARG 90 HG2 -0.40 0.06 -0.04 -0.04 1.67 1.25 2kl2A12 ARG 90 HG3 -0.38 -0.04 -0.06 -0.04 1.67 1.15 2kl2A12 ARG 90 HD2 -0.05 0.06 -0.52 -0.04 3.22 2.67 2kl2A12 ARG 90 HD3 -0.54 -0.03 -0.11 -0.04 3.22 2.49 2kl2A12 THR 91 H -0.16 0.69 0.50 -0.55 8.28 8.76 2kl2A12 THR 91 HA -0.11 0.15 0.78 -0.75 4.39 4.45 2kl2A12 THR 91 HB -0.33 -0.02 -0.04 -0.04 4.32 3.89 2kl2A12 THR 91 HG23 -1.04 0.04 0.04 -0.04 1.22 0.22 2kl2A12 ALA 92 H -0.02 0.21 0.22 -0.55 8.40 8.26 2kl2A12 ALA 92 HA -0.05 0.24 0.98 -0.75 4.34 4.76 2kl2A12 ALA 92 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 2kl2A12 LEU 93 H -0.06 0.44 0.20 -0.55 8.37 8.40 2kl2A12 LEU 93 HA 0.13 0.13 0.62 -0.75 4.35 4.47 2kl2A12 LEU 93 HB2 0.36 -0.02 0.10 -0.04 1.64 2.04 2kl2A12 LEU 93 HB3 0.22 0.05 -0.35 -0.04 1.64 1.51 2kl2A12 LEU 93 HG 0.06 0.02 -0.22 -0.04 1.64 1.46 2kl2A12 LEU 93 HD13 -0.00 -0.02 -0.34 -0.04 0.93 0.52 2kl2A12 LEU 93 HD23 0.17 -0.02 -0.31 -0.04 0.89 0.69 2kl2A12 GLN 94 H 0.08 0.14 0.15 -0.55 8.47 8.30 2kl2A12 GLN 94 HA -0.04 0.19 0.83 -0.75 4.36 4.59 2kl2A12 GLN 94 HB2 -0.01 0.00 0.03 -0.04 2.15 2.13 2kl2A12 GLN 94 HB3 -0.02 -0.07 0.13 -0.04 2.02 2.02 2kl2A12 GLN 94 HG2 -0.04 -0.03 -0.08 -0.04 2.40 2.21 2kl2A12 GLN 94 HG3 -0.05 0.07 -0.22 -0.04 2.39 2.14 2kl2A12 GLN 94 HE21 -0.07 0.29 -0.23 -0.04 6.97 6.92 2kl2A12 GLN 94 HE22 -0.07 -0.05 -0.39 -0.04 7.69 7.14 2kl2A12 VAL 95 H -0.08 0.74 0.35 -0.55 8.24 8.69 2kl2A12 VAL 95 HA -0.17 0.02 0.94 -0.75 4.13 4.16 2kl2A12 VAL 95 HB -0.12 0.09 -0.10 -0.04 2.12 1.94 2kl2A12 VAL 95 HG13 -0.45 0.04 -0.28 -0.04 0.97 0.24 2kl2A12 VAL 95 HG23 -0.28 -0.01 -0.37 -0.04 0.95 0.24 2kl2A12 GLN 96 H -0.11 0.67 0.37 -0.55 8.47 8.86 2kl2A12 GLN 96 HA -0.05 0.25 0.89 -0.75 4.36 4.70 2kl2A12 GLN 96 HB2 -0.03 -0.02 0.07 -0.04 2.15 2.13 2kl2A12 GLN 96 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.02 2kl2A12 GLN 96 HG2 0.00 -0.05 -0.38 -0.04 2.40 1.94 2kl2A12 GLN 96 HG3 -0.02 0.18 0.06 -0.04 2.39 2.57 2kl2A12 GLN 96 HE21 0.00 0.05 -0.06 -0.04 6.97 6.91 2kl2A12 GLN 96 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 2kl2A12 VAL 97 H -0.02 0.50 0.04 -0.55 8.24 8.20 2kl2A12 VAL 97 HA 0.07 0.21 0.64 -0.75 4.13 4.30 2kl2A12 VAL 97 HB -0.04 -0.05 -0.29 -0.04 2.12 1.70 2kl2A12 VAL 97 HG13 -0.07 0.07 -0.09 -0.04 0.97 0.84 2kl2A12 VAL 97 HG23 0.17 0.02 -0.16 -0.04 0.95 0.93 2kl2A12 LEU 98 H 0.07 0.40 0.36 -0.55 8.37 8.65 2kl2A12 LEU 98 HA 0.04 0.04 0.47 -0.75 4.35 4.14 2kl2A12 LEU 98 HB2 0.08 -0.02 -0.24 -0.04 1.64 1.42 2kl2A12 LEU 98 HB3 0.06 -0.02 -0.15 -0.04 1.64 1.50 2kl2A12 LEU 98 HG 0.04 0.01 0.00 -0.04 1.64 1.66 2kl2A12 LEU 98 HD13 0.05 -0.02 -0.16 -0.04 0.93 0.76 2kl2A12 LEU 98 HD23 0.07 0.01 -0.07 -0.04 0.89 0.86 2kl2A12 GLU 99 H 0.05 0.51 -0.05 -0.55 8.60 8.57 2kl2A12 GLU 99 HA 0.05 0.13 0.29 -0.75 4.29 4.00 2kl2A12 GLU 99 HB2 0.02 0.09 -0.31 -0.04 2.09 1.85 2kl2A12 GLU 99 HB3 -0.10 -0.15 -0.05 -0.04 1.99 1.65 2kl2A12 GLU 99 HG2 -0.03 -0.03 -0.05 -0.04 2.34 2.19 2kl2A12 GLU 99 HG3 0.02 0.08 0.10 -0.04 2.34 2.51 2kl2A12 TRP 100 H 0.10 0.22 0.00 -0.55 7.97 7.75 2kl2A12 TRP 100 HA -0.16 0.19 0.65 -0.75 4.62 4.55 2kl2A12 TRP 100 HB2 -0.10 0.04 -0.19 -0.04 3.23 2.94 2kl2A12 TRP 100 HB3 -0.08 -0.05 0.03 -0.04 3.23 3.10 2kl2A12 TRP 100 HD1 -0.06 -0.00 -0.31 -0.04 7.22 6.81 2kl2A12 TRP 100 HE1 -0.06 0.11 -0.88 -0.04 10.20 9.33 2kl2A12 TRP 100 HE3 -0.16 -0.01 -0.00 -0.04 7.59 7.37 2kl2A12 TRP 100 HZ2 -0.14 0.04 0.02 -0.04 7.44 7.33 2kl2A12 TRP 100 HZ3 -0.33 -0.04 -0.03 -0.04 7.13 6.69 2kl2A12 TRP 100 HH2 -1.23 -0.05 0.01 -0.04 7.19 5.87 2kl2A12 GLU 101 H -0.69 0.20 -0.18 -0.55 8.60 7.39 2kl2A12 GLU 101 HA -0.19 0.09 0.81 -0.75 4.29 4.24 2kl2A12 GLU 101 HB2 -0.43 0.04 0.29 -0.04 2.09 1.95 2kl2A12 GLU 101 HB3 -0.20 0.02 0.07 -0.04 1.99 1.85 2kl2A12 GLU 101 HG2 -0.40 -0.13 -0.06 -0.04 2.34 1.71 2kl2A12 GLU 101 HG3 -0.24 0.07 0.06 -0.04 2.34 2.19 2kl2A12 GLY 102 H -0.09 0.20 0.13 -0.55 8.43 8.12 2kl2A12 GLY 102 HA2 -0.05 -0.04 0.27 -0.51 4.01 3.69 2kl2A12 GLY 102 HA3 -0.15 0.21 0.77 -0.51 4.01 4.33 2kl2A12 ASP 103 H 0.05 0.08 0.12 -0.55 8.40 8.11 2kl2A12 ASP 103 HA 0.15 0.03 0.48 -0.75 4.63 4.54 2kl2A12 ASP 103 HB2 0.07 -0.01 0.11 -0.04 2.71 2.84 2kl2A12 ASP 103 HB3 0.10 0.06 -0.00 -0.04 2.70 2.81 2kl2A12 GLY 104 H 0.14 0.05 0.15 -0.55 8.43 8.22 2kl2A12 GLY 104 HA2 0.06 -0.00 0.24 -0.51 4.01 3.79 2kl2A12 GLY 104 HA3 0.22 0.15 0.45 -0.51 4.01 4.32 2kl2A12 ASP 105 H -0.06 -0.01 0.07 -0.55 8.40 7.85 2kl2A12 ASP 105 HA -0.98 0.19 0.12 -0.75 4.63 3.22 2kl2A12 ASP 105 HB2 -0.05 0.08 0.02 -0.04 2.71 2.72 2kl2A12 ASP 105 HB3 -0.09 -0.05 0.20 -0.04 2.70 2.72 2kl2A12 PRO 106 HA -0.23 0.00 0.49 -0.51 4.44 4.20 2kl2A12 PRO 106 HB2 -0.26 0.10 0.26 -0.04 2.28 2.34 2kl2A12 PRO 106 HB3 -0.32 -0.05 0.20 -0.04 2.02 1.80 2kl2A12 PRO 106 HG2 -0.55 0.31 0.00 -0.04 2.03 1.76 2kl2A12 PRO 106 HG3 -0.79 -0.05 0.13 -0.04 2.03 1.28 2kl2A12 PRO 106 HD2 -1.37 0.01 0.20 -0.04 3.68 2.48 2kl2A12 PRO 106 HD3 -1.16 0.41 0.40 -0.04 3.65 3.26 2kl2A12 GLY 107 H -0.27 -0.03 -0.68 -0.55 8.43 6.90 2kl2A12 GLY 107 HA2 -0.12 -0.00 0.27 -0.51 4.01 3.64 2kl2A12 GLY 107 HA3 -0.12 0.12 0.72 -0.51 4.01 4.22 2kl2A12 ASP 108 H -0.08 0.12 0.10 -0.55 8.40 7.99 2kl2A12 ASP 108 HA -0.07 0.12 0.22 -0.75 4.63 4.14 2kl2A12 ASP 108 HB2 -0.04 -0.03 0.13 -0.04 2.71 2.73 2kl2A12 ASP 108 HB3 -0.05 0.02 0.04 -0.04 2.70 2.68 2kl2A12 SER 109 H -0.12 0.28 -0.69 -0.55 8.46 7.39 2kl2A12 SER 109 HA -0.08 0.11 0.55 -0.75 4.49 4.31 2kl2A12 SER 109 HB2 -0.08 0.10 0.05 -0.04 3.95 3.98 2kl2A12 SER 109 HB3 -0.07 -0.04 0.00 -0.04 3.93 3.79 2kl2A12 VAL 110 H -0.10 0.67 0.23 -0.55 8.24 8.49 2kl2A12 VAL 110 HA -0.17 0.13 0.54 -0.75 4.13 3.87 2kl2A12 VAL 110 HB -0.34 0.04 -0.10 -0.04 2.12 1.68 2kl2A12 VAL 110 HG13 0.03 0.00 -0.21 -0.04 0.97 0.75 2kl2A12 VAL 110 HG23 -0.24 0.07 0.12 -0.04 0.95 0.86 2kl2A12 GLN 111 H -0.09 0.15 0.17 -0.55 8.47 8.15 2kl2A12 GLN 111 HA -0.09 0.16 0.96 -0.75 4.36 4.64 2kl2A12 GLN 111 HB2 -0.08 -0.04 0.11 -0.04 2.15 2.10 2kl2A12 GLN 111 HB3 -0.10 -0.01 0.06 -0.04 2.02 1.93 2kl2A12 GLN 111 HG2 -0.15 0.16 0.20 -0.04 2.40 2.57 2kl2A12 GLN 111 HG3 -0.07 -0.06 -0.01 -0.04 2.39 2.21 2kl2A12 GLN 111 HE21 -0.60 0.42 0.06 -0.04 6.97 6.81 2kl2A12 GLN 111 HE22 -0.40 -0.07 -0.05 -0.04 7.69 7.12 2kl2A12 CYS 112 H -0.17 0.46 0.29 -0.55 8.50 8.52 2kl2A12 CYS 112 HA -0.24 0.25 0.54 -0.75 4.58 4.38 2kl2A12 CYS 112 HB2 0.08 -0.03 -0.27 -0.04 2.97 2.71 2kl2A12 CYS 112 HB3 0.03 0.02 -0.49 -0.04 2.97 2.50 2kl2A12 PHE 113 H -0.07 0.32 0.39 -0.55 8.34 8.42 2kl2A12 PHE 113 HA -0.04 0.28 0.98 -0.75 4.62 5.09 2kl2A12 PHE 113 HB2 -0.06 -0.07 0.08 -0.04 3.15 3.06 2kl2A12 PHE 113 HB3 -0.17 0.05 0.11 -0.04 3.06 3.01 2kl2A12 PHE 113 HD2 -0.03 0.09 -0.07 -0.04 7.28 7.23 2kl2A12 PHE 113 HE2 0.00 -0.03 -0.05 -0.04 7.38 7.26 2kl2A12 PHE 113 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.21 2kl2A12 VAL 114 H -0.00 0.72 0.27 -0.55 8.24 8.68 2kl2A12 VAL 114 HA 0.04 0.09 0.59 -0.75 4.13 4.09 2kl2A12 VAL 114 HB -0.03 -0.02 -0.20 -0.04 2.12 1.83 2kl2A12 VAL 114 HG13 -0.00 -0.01 -0.27 -0.04 0.97 0.64 2kl2A12 VAL 114 HG23 0.15 0.03 -0.25 -0.04 0.95 0.84 2kl2A12 TYR 115 H 0.06 0.17 0.10 -0.55 8.29 8.07 2kl2A12 TYR 115 HA 0.01 0.27 0.90 -0.75 4.56 4.98 2kl2A12 TYR 115 HB2 -0.20 -0.04 0.14 -0.04 3.06 2.93 2kl2A12 TYR 115 HB3 -0.12 0.02 -0.06 -0.04 2.98 2.77 2kl2A12 TYR 115 HD2 0.00 -0.02 -0.24 -0.04 7.15 6.85 2kl2A12 TYR 115 HE2 0.01 0.01 -0.09 -0.04 6.85 6.73 2kl2A12 THR 116 H 0.11 0.79 0.36 -0.55 8.28 8.99 2kl2A12 THR 116 HA 0.34 0.08 0.79 -0.75 4.39 4.85 2kl2A12 THR 116 HB 0.16 0.03 -0.09 -0.04 4.32 4.37 2kl2A12 THR 116 HG23 -0.02 0.04 -0.22 -0.04 1.22 0.98 2kl2A12 THR 117 H 0.43 0.09 0.20 -0.55 8.28 8.45 2kl2A12 THR 117 HA 0.20 0.18 0.79 -0.75 4.39 4.80 2kl2A12 THR 117 HB 0.14 0.30 0.14 -0.04 4.32 4.87 2kl2A12 THR 117 HG23 0.43 -0.03 0.09 -0.04 1.22 1.67 2kl2A12 ALA 118 H 0.10 0.24 0.18 -0.55 8.40 8.37 2kl2A12 ALA 118 HA 0.33 0.21 0.71 -0.75 4.34 4.83 2kl2A12 ALA 118 HB3 0.11 0.03 0.09 -0.04 1.41 1.60 2kl2A12 THR 119 H -0.06 0.04 0.01 -0.55 8.28 7.73 2kl2A12 THR 119 HA -0.33 0.20 0.47 -0.75 4.39 3.98 2kl2A12 THR 119 HB -0.20 0.04 0.17 -0.04 4.32 4.30 2kl2A12 THR 119 HG23 -0.10 0.00 -0.07 -0.04 1.22 1.01 2kl2A12 TYR 120 H -0.76 0.10 -0.33 -0.55 8.29 6.74 2kl2A12 TYR 120 HA -0.73 0.04 0.33 -0.75 4.56 3.44 2kl2A12 TYR 120 HB2 -0.09 0.03 -0.01 -0.04 3.06 2.95 2kl2A12 TYR 120 HB3 -0.07 -0.05 -0.01 -0.04 2.98 2.81 2kl2A12 TYR 120 HD2 -0.03 -0.01 -0.36 -0.04 7.15 6.71 2kl2A12 TYR 120 HE2 0.01 0.02 -0.09 -0.04 6.85 6.76 2kl2A12 ALA 121 H -1.26 0.05 0.15 -0.55 8.40 6.79 2kl2A12 ALA 121 HA -0.38 0.20 0.56 -0.75 4.34 3.97 2kl2A12 ALA 121 HB3 -0.84 -0.01 0.12 -0.04 1.41 0.64 2kl2A12 PRO 122 HA 0.04 0.17 0.32 -0.51 4.44 4.47 2kl2A12 PRO 122 HB2 0.03 0.04 0.02 -0.04 2.28 2.34 2kl2A12 PRO 122 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 2kl2A12 PRO 122 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.06 2kl2A12 PRO 122 HG3 -0.04 0.08 0.08 -0.04 2.03 2.12 2kl2A12 PRO 122 HD2 -0.14 0.06 0.25 -0.04 3.68 3.80 2kl2A12 PRO 122 HD3 -0.13 0.26 0.22 -0.04 3.65 3.95 2kl2A12 GLU 123 H 0.03 0.12 -0.15 -0.55 8.60 8.05 2kl2A12 GLU 123 HA 0.43 0.14 0.55 -0.75 4.29 4.65 2kl2A12 GLU 123 HB2 0.30 0.05 0.00 -0.04 2.09 2.40 2kl2A12 GLU 123 HB3 0.21 0.04 0.07 -0.04 1.99 2.27 2kl2A12 GLU 123 HG2 0.04 -0.09 -0.04 -0.04 2.34 2.20 2kl2A12 GLU 123 HG3 0.19 0.04 -0.03 -0.04 2.34 2.50 2kl2A12 TRP 124 H 0.22 0.29 -0.40 -0.55 7.97 7.53 2kl2A12 TRP 124 HA 0.08 0.07 0.39 -0.75 4.62 4.40 2kl2A12 TRP 124 HB2 -0.00 0.21 0.06 -0.04 3.23 3.45 2kl2A12 TRP 124 HB3 -0.00 0.04 0.05 -0.04 3.23 3.28 2kl2A12 TRP 124 HD1 0.05 -0.02 -0.18 -0.04 7.22 7.03 2kl2A12 TRP 124 HE1 0.01 -0.01 0.00 -0.04 10.20 10.16 2kl2A12 TRP 124 HE3 -0.22 0.07 -0.02 -0.04 7.59 7.38 2kl2A12 TRP 124 HZ2 -0.09 -0.04 -0.02 -0.04 7.44 7.25 2kl2A12 TRP 124 HZ3 -1.79 0.02 -0.05 -0.04 7.13 5.28 2kl2A12 TRP 124 HH2 -1.03 0.04 -0.06 -0.04 7.19 6.11 2kl2A12 LEU 125 H 0.03 0.22 -0.55 -0.55 8.37 7.52 2kl2A12 LEU 125 HA 0.03 0.11 0.46 -0.75 4.35 4.20 2kl2A12 LEU 125 HB2 -0.46 0.15 0.05 -0.04 1.64 1.33 2kl2A12 LEU 125 HB3 -0.28 -0.01 0.03 -0.04 1.64 1.34 2kl2A12 LEU 125 HG -0.09 -0.02 0.01 -0.04 1.64 1.49 2kl2A12 LEU 125 HD13 -0.12 0.01 -0.04 -0.04 0.93 0.74 2kl2A12 LEU 125 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.83 2kl2A12 PHE 126 H 0.03 0.33 -0.41 -0.55 8.34 7.74 2kl2A12 PHE 126 HA 0.01 0.13 0.71 -0.75 4.62 4.71 2kl2A12 PHE 126 HB2 0.07 0.06 0.01 -0.04 3.15 3.26 2kl2A12 PHE 126 HB3 0.02 -0.06 0.10 -0.04 3.06 3.08 2kl2A12 PHE 126 HD2 0.05 0.04 0.05 -0.04 7.28 7.37 2kl2A12 PHE 126 HE2 0.04 -0.04 -0.04 -0.04 7.38 7.29 2kl2A12 PHE 126 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 2kl2A12 LEU 127 H 0.20 0.20 -0.27 -0.55 8.37 7.95 2kl2A12 LEU 127 HA 0.10 0.02 0.51 -0.75 4.35 4.23 2kl2A12 LEU 127 HB2 0.12 0.17 0.15 -0.04 1.64 2.04 2kl2A12 LEU 127 HB3 0.04 0.05 0.05 -0.04 1.64 1.75 2kl2A12 LEU 127 HG 0.15 -0.06 0.00 -0.04 1.64 1.69 2kl2A12 LEU 127 HD13 -0.58 -0.01 -0.03 -0.04 0.93 0.27 2kl2A12 LEU 127 HD23 0.04 0.00 0.06 -0.04 0.89 0.96 2kl2A12 PRO 128 HA -0.19 0.06 0.44 -0.51 4.44 4.23 2kl2A12 PRO 128 HB2 -0.14 0.09 0.03 -0.04 2.28 2.22 2kl2A12 PRO 128 HB3 -0.05 -0.00 0.14 -0.04 2.02 2.06 2kl2A12 PRO 128 HG2 0.08 0.01 0.10 -0.04 2.03 2.17 2kl2A12 PRO 128 HG3 0.03 0.00 0.10 -0.04 2.03 2.13 2kl2A12 PRO 128 HD2 0.06 0.04 0.27 -0.04 3.68 4.00 2kl2A12 PRO 128 HD3 0.03 0.14 0.24 -0.04 3.65 4.02 2kl2A12 TYR 129 H -0.13 0.07 0.17 -0.55 8.29 7.85 2kl2A12 TYR 129 HA 0.12 0.34 0.66 -0.75 4.56 4.93 2kl2A12 TYR 129 HB2 0.04 -0.06 0.02 -0.04 3.06 3.02 2kl2A12 TYR 129 HB3 0.14 -0.06 0.15 -0.04 2.98 3.18 2kl2A12 TYR 129 HD2 -0.02 -0.00 -0.34 -0.04 7.15 6.74 2kl2A12 TYR 129 HE2 -0.02 0.03 -0.10 -0.04 6.85 6.72 2kl2A12 HIS 130 H 0.42 0.42 0.31 -0.55 8.41 9.02 2kl2A12 HIS 130 HA 0.19 0.11 0.72 -0.75 4.63 4.90 2kl2A12 HIS 130 HB2 0.16 0.03 -0.09 -0.04 3.26 3.33 2kl2A12 HIS 130 HB3 0.14 -0.11 0.07 -0.04 3.20 3.26 2kl2A12 HIS 130 HD2 0.12 0.26 -0.18 -0.04 6.97 7.12 2kl2A12 HIS 130 HE1 -0.56 -0.04 -0.06 -0.04 7.75 7.05 2kl2A12 GLU 131 H 0.15 0.12 0.15 -0.55 8.60 8.47 2kl2A12 GLU 131 HA 0.15 0.14 0.57 -0.75 4.29 4.41 2kl2A12 GLU 131 HB2 -0.56 0.01 -0.12 -0.04 2.09 1.37 2kl2A12 GLU 131 HB3 -0.09 0.03 0.04 -0.04 1.99 1.92 2kl2A12 GLU 131 HG2 0.03 0.13 0.05 -0.04 2.34 2.51 2kl2A12 GLU 131 HG3 -0.19 -0.06 0.02 -0.04 2.34 2.07 2kl2A12 SER 132 H 0.14 0.07 0.10 -0.55 8.46 8.23 2kl2A12 SER 132 HA 0.09 0.11 0.34 -0.75 4.49 4.28 2kl2A12 SER 132 HB2 0.04 -0.07 -0.04 -0.04 3.95 3.84 2kl2A12 SER 132 HB3 0.03 0.03 -0.05 -0.04 3.93 3.89 2kl2A12 TYR 133 H 0.08 0.27 0.13 -0.55 8.29 8.21 2kl2A12 TYR 133 HA 0.01 0.13 0.77 -0.75 4.56 4.72 2kl2A12 TYR 133 HB2 0.06 0.05 0.02 -0.04 3.06 3.15 2kl2A12 TYR 133 HB3 -0.22 0.02 0.10 -0.04 2.98 2.85 2kl2A12 TYR 133 HD2 -0.05 -0.00 -0.19 -0.04 7.15 6.87 2kl2A12 TYR 133 HE2 0.03 0.02 -0.08 -0.04 6.85 6.78 2kl2A12 ASP 134 H -0.58 0.37 0.10 -0.55 8.40 7.74 2kl2A12 ASP 134 HA -0.29 0.08 0.15 -0.75 4.63 3.83 2kl2A12 ASP 134 HB2 -0.10 0.12 -0.13 -0.04 2.71 2.55 2kl2A12 ASP 134 HB3 -0.13 0.08 -0.27 -0.04 2.70 2.34 2kl2A12 SER 135 H -0.13 0.08 0.10 -0.55 8.46 7.97 2kl2A12 SER 135 HA -0.10 0.13 0.59 -0.75 4.49 4.36 2kl2A12 SER 135 HB2 0.07 -0.04 0.13 -0.04 3.95 4.06 2kl2A12 SER 135 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.93 2kl2A12 GLU 136 H -0.09 -0.05 -0.20 -0.55 8.60 7.73 2kl2A12 GLU 136 HA -0.04 0.17 0.45 -0.75 4.29 4.12 2kl2A12 GLU 136 HB2 -0.04 -0.02 0.16 -0.04 2.09 2.14 2kl2A12 GLU 136 HB3 -0.03 0.06 0.08 -0.04 1.99 2.07 2kl2A12 GLU 136 HG2 -0.02 0.07 -0.08 -0.04 2.34 2.26 2kl2A12 GLU 136 HG3 -0.03 -0.14 0.01 -0.04 2.34 2.15 2kl2A12 GLY 137 H -0.05 0.63 -0.11 -0.55 8.43 8.36 2kl2A12 GLY 137 HA2 -0.05 0.11 0.14 -0.51 4.01 3.70 2kl2A12 GLY 137 HA3 -0.05 0.04 0.40 -0.51 4.01 3.88 2kl2A12 PRO 138 HA -0.04 0.10 0.16 -0.51 4.44 4.16 2kl2A12 PRO 138 HB2 -0.08 0.06 0.04 -0.04 2.28 2.26 2kl2A12 PRO 138 HB3 -0.06 0.02 0.08 -0.04 2.02 2.01 2kl2A12 PRO 138 HG2 -0.29 0.05 0.02 -0.04 2.03 1.77 2kl2A12 PRO 138 HG3 -0.12 0.05 0.05 -0.04 2.03 1.97 2kl2A12 PRO 138 HD2 -0.15 0.12 0.18 -0.04 3.68 3.79 2kl2A12 PRO 138 HD3 -0.08 0.14 0.15 -0.04 3.65 3.82 2kl2A12 HIS 139 H -0.04 0.07 -0.50 -0.55 8.41 7.40 2kl2A12 HIS 139 HA 0.04 0.06 0.22 -0.75 4.63 4.19 2kl2A12 HIS 139 HB2 -0.02 0.04 -0.06 -0.04 3.26 3.19 2kl2A12 HIS 139 HB3 0.04 0.01 -0.06 -0.04 3.20 3.14 2kl2A12 HIS 139 HD2 -0.01 0.01 -0.01 -0.04 6.97 6.91 2kl2A12 HIS 139 HE1 0.19 0.03 -0.00 -0.04 7.75 7.93 2kl2A12 GLY 140 H 0.08 0.21 -0.25 -0.55 8.43 7.93 2kl2A12 GLY 140 HA2 0.04 0.03 0.33 -0.51 4.01 3.89 2kl2A12 GLY 140 HA3 0.05 0.15 0.59 -0.51 4.01 4.29 2kl2A12 LEU 141 H 0.08 0.35 -0.40 -0.55 8.37 7.86 2kl2A12 LEU 141 HA 0.05 0.08 0.39 -0.75 4.35 4.11 2kl2A12 LEU 141 HB2 0.03 -0.01 0.01 -0.04 1.64 1.64 2kl2A12 LEU 141 HB3 0.04 0.01 0.04 -0.04 1.64 1.70 2kl2A12 LEU 141 HG 0.02 -0.09 -0.08 -0.04 1.64 1.45 2kl2A12 LEU 141 HD13 -0.08 0.00 -0.03 -0.04 0.93 0.77 2kl2A12 LEU 141 HD23 0.09 0.06 0.01 -0.04 0.89 1.00 2kl2A12 ARG 142 H 0.06 0.43 0.33 -0.55 8.46 8.72 2kl2A12 ARG 142 HA 0.22 0.13 0.79 -0.75 4.34 4.73 2kl2A12 ARG 142 HB2 0.07 0.07 0.12 -0.04 1.90 2.12 2kl2A12 ARG 142 HB3 0.14 -0.17 0.17 -0.04 1.80 1.90 2kl2A12 ARG 142 HG2 0.03 -0.04 -0.32 -0.04 1.67 1.30 2kl2A12 ARG 142 HG3 0.00 0.10 0.13 -0.04 1.67 1.87 2kl2A12 ARG 142 HD2 -0.11 0.07 0.05 -0.04 3.22 3.19 2kl2A12 ARG 142 HD3 -0.19 -0.12 0.02 -0.04 3.22 2.89 2kl2A12 TYR 143 H 0.42 -0.04 0.14 -0.55 8.29 8.26 2kl2A12 TYR 143 HA 0.04 0.37 0.39 -0.75 4.56 4.61 2kl2A12 TYR 143 HB2 -0.01 0.02 0.16 -0.04 3.06 3.19 2kl2A12 TYR 143 HB3 0.08 -0.13 0.07 -0.04 2.98 2.96 2kl2A12 TYR 143 HD2 -0.03 0.10 -0.05 -0.04 7.15 7.13 2kl2A12 TYR 143 HE2 -0.06 -0.02 -0.12 -0.04 6.85 6.61 2kl2A12 ASN 144 H -1.44 0.35 0.17 -0.55 8.53 7.07 2kl2A12 ASN 144 HA -0.23 0.14 0.76 -0.75 4.76 4.67 2kl2A12 ASN 144 HB2 -0.17 -0.18 0.16 -0.04 2.88 2.65 2kl2A12 ASN 144 HB3 -0.20 0.14 0.04 -0.04 2.79 2.73 2kl2A12 ASN 144 HD21 -0.32 -0.02 0.04 -0.04 7.03 6.69 2kl2A12 ASN 144 HD22 0.06 0.01 0.05 -0.04 7.74 7.82 2kl2A12 PRO 145 HA 0.11 0.14 0.42 -0.51 4.44 4.60 2kl2A12 PRO 145 HB2 0.11 0.07 0.02 -0.04 2.28 2.43 2kl2A12 PRO 145 HB3 0.30 -0.03 0.06 -0.04 2.02 2.31 2kl2A12 PRO 145 HG2 0.04 0.01 -0.04 -0.04 2.03 2.00 2kl2A12 PRO 145 HG3 0.13 0.02 0.02 -0.04 2.03 2.15 2kl2A12 PRO 145 HD2 -0.04 0.22 0.20 -0.04 3.68 4.02 2kl2A12 PRO 145 HD3 0.10 0.07 -0.34 -0.04 3.65 3.44 2kl2A12 ARG 146 H -0.05 0.08 -0.18 -0.55 8.46 7.76 2kl2A12 ARG 146 HA -0.02 0.06 0.42 -0.75 4.34 4.04 2kl2A12 ARG 146 HB2 0.02 0.14 -0.29 -0.04 1.90 1.72 2kl2A12 ARG 146 HB3 0.01 0.01 -0.08 -0.04 1.80 1.70 2kl2A12 ARG 146 HG2 -0.00 -0.05 0.11 -0.04 1.67 1.69 2kl2A12 ARG 146 HG3 0.01 0.05 0.08 -0.04 1.67 1.76 2kl2A12 ARG 146 HD2 0.01 0.00 0.00 -0.04 3.22 3.19 2kl2A12 ARG 146 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19 2kl2A12 GLU 147 H -0.06 0.08 -0.00 -0.55 8.60 8.07 2kl2A12 GLU 147 HA -0.02 0.16 0.61 -0.75 4.29 4.30 2kl2A12 GLU 147 HB2 -0.06 -0.06 0.15 -0.04 2.09 2.08 2kl2A12 GLU 147 HB3 -0.02 0.08 0.06 -0.04 1.99 2.06 2kl2A12 GLU 147 HG2 -0.06 -0.16 0.11 -0.04 2.34 2.19 2kl2A12 GLU 147 HG3 -0.06 0.12 0.03 -0.04 2.34 2.39 2kl2A12 ASN 148 H -0.04 -0.05 -0.05 -0.55 8.53 7.84 2kl2A12 ASN 148 HA -0.01 0.24 0.65 -0.75 4.76 4.90 2kl2A12 ASN 148 HB2 -0.01 -0.00 -0.04 -0.04 2.88 2.79 2kl2A12 ASN 148 HB3 0.00 0.04 0.08 -0.04 2.79 2.87 2kl2A12 ASN 148 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 2kl2A12 ASN 148 HD22 0.01 0.07 -0.04 -0.04 7.74 7.74 2kl2A12 ARG 149 H -0.03 -0.11 -0.26 -0.55 8.46 7.51 2kl2A12 ARG 149 HA -0.02 0.09 0.11 -0.75 4.34 3.77 2kl2A12 ARG 149 HB2 -0.01 0.02 -0.19 -0.04 1.90 1.68 2kl2A12 ARG 149 HB3 -0.01 0.12 0.25 -0.04 1.80 2.11 2kl2A12 ARG 149 HG2 -0.01 -0.00 0.02 -0.04 1.67 1.64 2kl2A12 ARG 149 HG3 -0.01 -0.00 0.05 -0.04 1.67 1.66 2kl2A12 ARG 149 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.16 2kl2A12 ARG 149 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.17