============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 8 0.840 -13.109 -3.700 3.590 -99.200 -91.000 TYR 45 0.840 5.359 -5.200 1.961 -99.200 -91.000 PHE 59 1.000 -6.691 -2.050 -6.921 -99.200 -91.000 HIS 66 0.900 -7.875 -4.435 -12.601 -99.200 -91.000 PHE 75 1.000 3.820 9.994 7.151 -99.200 -91.000 HIS 77 0.900 5.761 17.089 10.445 -99.200 -91.000 HIS 78 0.900 7.791 11.580 13.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl1A4 MET 1 HA -0.01 -0.11 0.19 -0.75 4.52 3.84 2kl1A4 MET 1 HB2 -0.02 -0.01 0.02 -0.04 2.15 2.09 2kl1A4 MET 1 HB3 -0.02 0.04 -0.01 -0.04 2.03 2.00 2kl1A4 MET 1 HG2 -0.01 0.05 -0.27 -0.04 2.63 2.36 2kl1A4 MET 1 HG3 -0.01 -0.05 -0.01 -0.04 2.56 2.45 2kl1A4 MET 1 HE3 -0.02 0.01 -0.07 -0.04 2.10 1.98 2kl1A4 ASN 2 H -0.00 0.06 0.05 -0.55 8.53 8.10 2kl1A4 ASN 2 HA -0.00 -0.03 0.31 -0.75 4.76 4.28 2kl1A4 ASN 2 HB2 -0.01 -0.07 -0.10 -0.04 2.88 2.66 2kl1A4 ASN 2 HB3 -0.01 0.25 -0.01 -0.04 2.79 2.98 2kl1A4 ASN 2 HD21 -0.00 -0.05 0.02 -0.04 7.03 6.96 2kl1A4 ASN 2 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 2kl1A4 GLU 3 H 0.00 -0.03 -0.13 -0.55 8.60 7.89 2kl1A4 GLU 3 HA 0.01 -0.10 0.27 -0.75 4.29 3.71 2kl1A4 GLU 3 HB2 0.01 0.20 -0.11 -0.04 2.09 2.14 2kl1A4 GLU 3 HB3 0.01 0.01 0.06 -0.04 1.99 2.02 2kl1A4 GLU 3 HG2 0.01 -0.02 0.00 -0.04 2.34 2.29 2kl1A4 GLU 3 HG3 0.01 -0.10 -0.11 -0.04 2.34 2.10 2kl1A4 ALA 4 H 0.00 -0.02 -0.12 -0.55 8.40 7.71 2kl1A4 ALA 4 HA -0.01 0.19 0.33 -0.75 4.34 4.10 2kl1A4 ALA 4 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.36 2kl1A4 LYS 5 H 0.01 -0.06 -0.05 -0.55 8.42 7.77 2kl1A4 LYS 5 HA 0.05 -0.10 0.31 -0.75 4.32 3.83 2kl1A4 LYS 5 HB2 0.02 0.28 0.19 -0.04 1.87 2.31 2kl1A4 LYS 5 HB3 0.04 -0.04 0.06 -0.04 1.79 1.82 2kl1A4 LYS 5 HG2 0.05 -0.10 -0.11 -0.04 1.46 1.25 2kl1A4 LYS 5 HG3 0.02 0.05 -0.73 -0.04 1.46 0.76 2kl1A4 LYS 5 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.60 2kl1A4 LYS 5 HD3 0.02 -0.06 -0.07 -0.04 1.68 1.53 2kl1A4 LYS 5 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 2kl1A4 LYS 5 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.88 2kl1A4 GLY 6 H -0.08 -0.05 -0.03 -0.55 8.43 7.72 2kl1A4 GLY 6 HA2 -0.04 0.34 0.84 -0.51 4.01 4.63 2kl1A4 GLY 6 HA3 -0.11 0.06 0.40 -0.51 4.01 3.85 2kl1A4 VAL 7 H -0.22 0.19 0.22 -0.55 8.24 7.89 2kl1A4 VAL 7 HA -0.01 0.21 0.77 -0.75 4.13 4.34 2kl1A4 VAL 7 HB -0.01 -0.00 0.05 -0.04 2.12 2.11 2kl1A4 VAL 7 HG13 -0.01 0.02 -0.32 -0.04 0.97 0.62 2kl1A4 VAL 7 HG23 -0.07 -0.01 -0.06 -0.04 0.95 0.77 2kl1A4 TYR 8 H 0.13 0.21 0.14 -0.55 8.29 8.23 2kl1A4 TYR 8 HA 0.01 0.26 0.86 -0.75 4.56 4.93 2kl1A4 TYR 8 HB2 0.01 -0.04 -0.00 -0.04 3.06 2.98 2kl1A4 TYR 8 HB3 0.01 0.09 -0.07 -0.04 2.98 2.97 2kl1A4 TYR 8 HD2 0.01 0.08 -0.14 -0.04 7.15 7.06 2kl1A4 TYR 8 HE2 0.01 0.03 -0.11 -0.04 6.85 6.74 2kl1A4 VAL 9 H 0.08 0.58 0.15 -0.55 8.24 8.51 2kl1A4 VAL 9 HA 0.03 -0.03 0.50 -0.75 4.13 3.88 2kl1A4 VAL 9 HB 0.01 -0.05 0.11 -0.04 2.12 2.15 2kl1A4 VAL 9 HG13 -0.01 -0.02 -0.34 -0.04 0.97 0.56 2kl1A4 VAL 9 HG23 -0.04 0.02 -0.10 -0.04 0.95 0.79 2kl1A4 MET 10 H 0.03 0.05 0.21 -0.55 8.47 8.22 2kl1A4 MET 10 HA 0.03 0.15 0.61 -0.75 4.52 4.56 2kl1A4 MET 10 HB2 0.02 -0.10 0.20 -0.04 2.15 2.23 2kl1A4 MET 10 HB3 0.02 0.05 0.07 -0.04 2.03 2.12 2kl1A4 MET 10 HG2 0.05 0.09 -0.00 -0.04 2.63 2.72 2kl1A4 MET 10 HG3 0.04 -0.08 0.19 -0.04 2.56 2.67 2kl1A4 MET 10 HE3 0.04 -0.00 0.04 -0.04 2.10 2.13 2kl1A4 SER 11 H 0.02 0.05 0.17 -0.55 8.46 8.15 2kl1A4 SER 11 HA 0.01 0.21 0.86 -0.75 4.49 4.81 2kl1A4 SER 11 HB2 0.01 -0.03 0.03 -0.04 3.95 3.92 2kl1A4 SER 11 HB3 0.01 0.06 -0.01 -0.04 3.93 3.95 2kl1A4 VAL 12 H -0.00 0.26 0.13 -0.55 8.24 8.08 2kl1A4 VAL 12 HA -0.01 0.13 0.81 -0.75 4.13 4.30 2kl1A4 VAL 12 HB -0.01 -0.01 0.05 -0.04 2.12 2.11 2kl1A4 VAL 12 HG13 -0.03 0.07 -0.15 -0.04 0.97 0.82 2kl1A4 VAL 12 HG23 -0.03 -0.04 -0.37 -0.04 0.95 0.48 2kl1A4 LEU 13 H -0.01 0.13 0.10 -0.55 8.37 8.04 2kl1A4 LEU 13 HA -0.00 0.22 0.74 -0.75 4.35 4.56 2kl1A4 LEU 13 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.65 2kl1A4 LEU 13 HB3 -0.01 -0.07 -0.05 -0.04 1.64 1.48 2kl1A4 LEU 13 HG 0.01 0.05 -0.00 -0.04 1.64 1.65 2kl1A4 LEU 13 HD13 0.01 0.01 -0.30 -0.04 0.93 0.61 2kl1A4 LEU 13 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 2kl1A4 PRO 14 HA -0.01 0.11 0.46 -0.51 4.44 4.49 2kl1A4 PRO 14 HB2 -0.01 0.06 -0.00 -0.04 2.28 2.30 2kl1A4 PRO 14 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 2kl1A4 PRO 14 HG2 -0.00 0.03 0.07 -0.04 2.03 2.09 2kl1A4 PRO 14 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 2kl1A4 PRO 14 HD2 -0.00 0.08 0.22 -0.04 3.68 3.93 2kl1A4 PRO 14 HD3 -0.00 0.20 0.23 -0.04 3.65 4.04 2kl1A4 ASN 15 H -0.01 0.08 -0.19 -0.55 8.53 7.86 2kl1A4 ASN 15 HA -0.01 0.26 0.77 -0.75 4.76 5.02 2kl1A4 ASN 15 HB2 -0.01 -0.03 0.09 -0.04 2.88 2.89 2kl1A4 ASN 15 HB3 -0.01 0.04 0.18 -0.04 2.79 2.95 2kl1A4 ASN 15 HD21 -0.01 0.09 -0.02 -0.04 7.03 7.06 2kl1A4 ASN 15 HD22 -0.01 -0.01 -0.08 -0.04 7.74 7.59 2kl1A4 MET 16 H -0.02 0.23 -0.41 -0.55 8.47 7.72 2kl1A4 MET 16 HA -0.03 0.28 0.90 -0.75 4.52 4.91 2kl1A4 MET 16 HB2 -0.02 0.01 0.04 -0.04 2.15 2.14 2kl1A4 MET 16 HB3 -0.02 -0.13 0.07 -0.04 2.03 1.91 2kl1A4 MET 16 HG2 -0.02 0.00 0.01 -0.04 2.63 2.58 2kl1A4 MET 16 HG3 -0.04 0.07 0.10 -0.04 2.56 2.64 2kl1A4 MET 16 HE3 -0.05 0.02 -0.02 -0.04 2.10 2.00 2kl1A4 PRO 17 HA -0.02 0.16 0.42 -0.51 4.44 4.49 2kl1A4 PRO 17 HB2 -0.01 -0.05 0.12 -0.04 2.28 2.29 2kl1A4 PRO 17 HB3 -0.01 0.08 0.20 -0.04 2.02 2.25 2kl1A4 PRO 17 HG2 -0.03 0.07 0.21 -0.04 2.03 2.25 2kl1A4 PRO 17 HG3 -0.03 0.12 0.15 -0.04 2.03 2.23 2kl1A4 PRO 17 HD2 -0.03 0.04 0.26 -0.04 3.68 3.91 2kl1A4 PRO 17 HD3 -0.04 0.21 0.28 -0.04 3.65 4.06 2kl1A4 ALA 18 H -0.03 0.06 -0.18 -0.55 8.40 7.71 2kl1A4 ALA 18 HA -0.04 0.16 0.49 -0.75 4.34 4.19 2kl1A4 ALA 18 HB3 -0.06 -0.01 -0.03 -0.04 1.41 1.26 2kl1A4 ALA 19 H -0.03 0.13 -0.48 -0.55 8.40 7.47 2kl1A4 ALA 19 HA -0.03 0.04 0.49 -0.75 4.34 4.08 2kl1A4 ALA 19 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 2kl1A4 GLY 20 H -0.03 0.19 0.18 -0.55 8.43 8.23 2kl1A4 GLY 20 HA2 -0.02 -0.02 0.35 -0.51 4.01 3.81 2kl1A4 GLY 20 HA3 -0.01 0.16 0.57 -0.51 4.01 4.21 2kl1A4 ARG 21 H -0.04 0.20 -0.67 -0.55 8.46 7.40 2kl1A4 ARG 21 HA -0.01 0.15 0.81 -0.75 4.34 4.53 2kl1A4 ARG 21 HB2 -0.03 0.06 -0.02 -0.04 1.90 1.87 2kl1A4 ARG 21 HB3 0.02 -0.07 -0.00 -0.04 1.80 1.70 2kl1A4 ARG 21 HG2 0.01 -0.01 -0.06 -0.04 1.67 1.56 2kl1A4 ARG 21 HG3 -0.01 0.06 -0.31 -0.04 1.67 1.37 2kl1A4 ARG 21 HD2 0.00 0.18 0.03 -0.04 3.22 3.40 2kl1A4 ARG 21 HD3 0.03 -0.12 0.04 -0.04 3.22 3.12 2kl1A4 LEU 22 H -0.09 0.64 0.28 -0.55 8.37 8.65 2kl1A4 LEU 22 HA -0.33 0.16 0.82 -0.75 4.35 4.25 2kl1A4 LEU 22 HB2 -0.30 -0.01 -0.09 -0.04 1.64 1.19 2kl1A4 LEU 22 HB3 -0.17 -0.05 -0.08 -0.04 1.64 1.30 2kl1A4 LEU 22 HG -0.29 0.00 -0.05 -0.04 1.64 1.26 2kl1A4 LEU 22 HD13 -1.34 0.01 -0.06 -0.04 0.93 -0.49 2kl1A4 LEU 22 HD23 -0.22 -0.02 -0.16 -0.04 0.89 0.45 2kl1A4 GLU 23 H -0.16 0.22 0.11 -0.55 8.60 8.21 2kl1A4 GLU 23 HA -0.05 0.10 0.72 -0.75 4.29 4.32 2kl1A4 GLU 23 HB2 -0.02 -0.01 -0.07 -0.04 2.09 1.96 2kl1A4 GLU 23 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.01 2kl1A4 GLU 23 HG2 -0.04 0.03 -0.65 -0.04 2.34 1.64 2kl1A4 GLU 23 HG3 -0.01 0.02 -0.15 -0.04 2.34 2.16 2kl1A4 ALA 24 H -0.02 0.12 0.07 -0.55 8.40 8.03 2kl1A4 ALA 24 HA 0.00 0.02 0.28 -0.75 4.34 3.89 2kl1A4 ALA 24 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2kl1A4 GLY 25 H 0.05 0.31 0.22 -0.55 8.43 8.47 2kl1A4 GLY 25 HA2 0.09 0.00 0.38 -0.51 4.01 3.97 2kl1A4 GLY 25 HA3 0.06 0.15 0.78 -0.51 4.01 4.49 2kl1A4 ASP 26 H 0.04 0.38 -0.15 -0.55 8.40 8.12 2kl1A4 ASP 26 HA 0.12 0.10 0.58 -0.75 4.63 4.67 2kl1A4 ASP 26 HB2 0.17 0.08 0.07 -0.04 2.71 2.99 2kl1A4 ASP 26 HB3 0.01 0.04 0.12 -0.04 2.70 2.83 2kl1A4 ARG 27 H 0.08 0.25 0.34 -0.55 8.46 8.58 2kl1A4 ARG 27 HA -0.19 0.19 1.01 -0.75 4.34 4.59 2kl1A4 ARG 27 HB2 -0.45 0.01 0.16 -0.04 1.90 1.58 2kl1A4 ARG 27 HB3 -0.63 0.03 0.08 -0.04 1.80 1.24 2kl1A4 ARG 27 HG2 0.01 0.04 0.18 -0.04 1.67 1.87 2kl1A4 ARG 27 HG3 -0.05 -0.13 -0.04 -0.04 1.67 1.41 2kl1A4 ARG 27 HD2 -0.12 -0.02 -0.05 -0.04 3.22 2.99 2kl1A4 ARG 27 HD3 -0.03 0.03 -0.00 -0.04 3.22 3.18 2kl1A4 ILE 28 H -0.15 0.27 0.18 -0.55 8.25 8.00 2kl1A4 ILE 28 HA 0.04 0.23 1.01 -0.75 4.18 4.71 2kl1A4 ILE 28 HB -0.06 -0.05 0.12 -0.04 1.89 1.86 2kl1A4 ILE 28 HG12 -0.04 -0.05 -0.14 -0.04 1.49 1.22 2kl1A4 ILE 28 HG13 -0.02 -0.01 -0.09 -0.04 1.21 1.05 2kl1A4 ILE 28 HG23 -0.02 0.04 -0.06 -0.04 0.93 0.85 2kl1A4 ILE 28 HD13 0.03 0.04 -0.26 -0.04 0.88 0.65 2kl1A4 ALA 29 H -0.00 0.32 0.19 -0.55 8.40 8.36 2kl1A4 ALA 29 HA -0.05 0.17 0.65 -0.75 4.34 4.36 2kl1A4 ALA 29 HB3 -0.04 0.00 -0.05 -0.04 1.41 1.27 2kl1A4 ALA 30 H -0.03 0.28 0.11 -0.55 8.40 8.22 2kl1A4 ALA 30 HA -0.07 0.14 0.34 -0.75 4.34 4.00 2kl1A4 ALA 30 HB3 -0.05 0.03 -0.25 -0.04 1.41 1.10 2kl1A4 ILE 31 H -0.12 0.55 0.08 -0.55 8.25 8.21 2kl1A4 ILE 31 HA -0.09 0.07 1.01 -0.75 4.18 4.42 2kl1A4 ILE 31 HB -0.41 0.07 0.07 -0.04 1.89 1.58 2kl1A4 ILE 31 HG12 -0.08 -0.00 0.03 -0.04 1.49 1.40 2kl1A4 ILE 31 HG13 -0.11 -0.08 -0.56 -0.04 1.21 0.43 2kl1A4 ILE 31 HG23 -0.47 0.02 -0.16 -0.04 0.93 0.28 2kl1A4 ILE 31 HD13 -0.13 0.00 -0.09 -0.04 0.88 0.62 2kl1A4 ASP 32 H -0.03 0.86 0.35 -0.55 8.40 9.03 2kl1A4 ASP 32 HA 0.02 0.02 0.41 -0.75 4.63 4.32 2kl1A4 ASP 32 HB2 0.13 -0.06 -0.02 -0.04 2.71 2.72 2kl1A4 ASP 32 HB3 0.00 0.15 -0.05 -0.04 2.70 2.75 2kl1A4 GLY 33 H -0.05 -0.13 -1.12 -0.55 8.43 6.58 2kl1A4 GLY 33 HA2 -0.03 -0.03 0.16 -0.51 4.01 3.60 2kl1A4 GLY 33 HA3 -0.02 0.20 0.72 -0.51 4.01 4.41 2kl1A4 GLN 34 H -0.09 0.80 0.01 -0.55 8.47 8.64 2kl1A4 GLN 34 HA -0.04 0.20 0.74 -0.75 4.36 4.51 2kl1A4 GLN 34 HB2 -0.05 0.03 0.04 -0.04 2.15 2.13 2kl1A4 GLN 34 HB3 -0.05 0.01 0.03 -0.04 2.02 1.97 2kl1A4 GLN 34 HG2 -0.23 -0.09 0.32 -0.04 2.40 2.36 2kl1A4 GLN 34 HG3 -0.17 -0.03 -0.04 -0.04 2.39 2.12 2kl1A4 GLN 34 HE21 -0.25 -0.02 -0.02 -0.04 6.97 6.64 2kl1A4 GLN 34 HE22 -0.26 -0.02 -0.04 -0.04 7.69 7.33 2kl1A4 PRO 35 HA -0.05 0.11 0.48 -0.51 4.44 4.47 2kl1A4 PRO 35 HB2 -0.03 -0.02 0.03 -0.04 2.28 2.22 2kl1A4 PRO 35 HB3 -0.03 0.13 0.09 -0.04 2.02 2.17 2kl1A4 PRO 35 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 2kl1A4 PRO 35 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 2kl1A4 PRO 35 HD2 -0.03 0.05 0.24 -0.04 3.68 3.90 2kl1A4 PRO 35 HD3 -0.03 0.41 0.32 -0.04 3.65 4.31 2kl1A4 ILE 36 H -0.05 0.24 -0.01 -0.55 8.25 7.88 2kl1A4 ILE 36 HA -0.04 0.03 0.80 -0.75 4.18 4.21 2kl1A4 ILE 36 HB -0.05 0.07 0.02 -0.04 1.89 1.88 2kl1A4 ILE 36 HG12 -0.08 -0.05 -0.14 -0.04 1.49 1.18 2kl1A4 ILE 36 HG13 -0.08 -0.05 -0.15 -0.04 1.21 0.89 2kl1A4 ILE 36 HG23 -0.03 -0.03 -0.19 -0.04 0.93 0.64 2kl1A4 ILE 36 HD13 -0.12 0.03 -0.25 -0.04 0.88 0.50 2kl1A4 ASN 37 H -0.02 0.08 0.18 -0.55 8.53 8.23 2kl1A4 ASN 37 HA -0.01 0.38 0.88 -0.75 4.76 5.25 2kl1A4 ASN 37 HB2 -0.01 -0.07 0.07 -0.04 2.88 2.83 2kl1A4 ASN 37 HB3 -0.00 0.01 0.09 -0.04 2.79 2.84 2kl1A4 ASN 37 HD21 -0.01 0.03 -0.07 -0.04 7.03 6.94 2kl1A4 ASN 37 HD22 -0.01 -0.05 -0.04 -0.04 7.74 7.60 2kl1A4 THR 38 H -0.01 0.03 0.17 -0.55 8.28 7.92 2kl1A4 THR 38 HA 0.01 0.27 0.84 -0.75 4.39 4.75 2kl1A4 THR 38 HB 0.01 -0.09 0.11 -0.04 4.32 4.31 2kl1A4 THR 38 HG23 0.00 0.04 -0.17 -0.04 1.22 1.05 2kl1A4 SER 39 H 0.01 0.27 0.16 -0.55 8.46 8.36 2kl1A4 SER 39 HA 0.01 0.13 0.44 -0.75 4.49 4.32 2kl1A4 SER 39 HB2 0.02 0.07 0.05 -0.04 3.95 4.05 2kl1A4 SER 39 HB3 0.02 0.07 0.10 -0.04 3.93 4.08 2kl1A4 GLU 40 H 0.01 0.09 -0.12 -0.55 8.60 8.04 2kl1A4 GLU 40 HA 0.02 0.14 0.43 -0.75 4.29 4.12 2kl1A4 GLU 40 HB2 0.01 -0.00 0.03 -0.04 2.09 2.08 2kl1A4 GLU 40 HB3 0.01 0.07 0.03 -0.04 1.99 2.06 2kl1A4 GLU 40 HG2 0.01 -0.09 0.07 -0.04 2.34 2.29 2kl1A4 GLU 40 HG3 0.01 0.07 0.03 -0.04 2.34 2.41 2kl1A4 GLN 41 H 0.01 0.14 -0.50 -0.55 8.47 7.58 2kl1A4 GLN 41 HA 0.03 0.09 0.39 -0.75 4.36 4.11 2kl1A4 GLN 41 HB2 0.00 -0.06 0.13 -0.04 2.15 2.17 2kl1A4 GLN 41 HB3 -0.01 0.14 0.08 -0.04 2.02 2.20 2kl1A4 GLN 41 HG2 -0.00 -0.01 -0.05 -0.04 2.40 2.30 2kl1A4 GLN 41 HG3 0.01 0.00 0.08 -0.04 2.39 2.44 2kl1A4 GLN 41 HE21 -0.04 0.46 -0.02 -0.04 6.97 7.33 2kl1A4 GLN 41 HE22 -0.04 -0.07 -0.06 -0.04 7.69 7.47 2kl1A4 ILE 42 H 0.03 0.30 -0.46 -0.55 8.25 7.57 2kl1A4 ILE 42 HA 0.09 0.05 0.47 -0.75 4.18 4.03 2kl1A4 ILE 42 HB 0.04 0.24 0.09 -0.04 1.89 2.21 2kl1A4 ILE 42 HG12 0.00 0.04 0.04 -0.04 1.49 1.54 2kl1A4 ILE 42 HG13 0.01 -0.02 -0.02 -0.04 1.21 1.13 2kl1A4 ILE 42 HG23 0.07 -0.01 -0.06 -0.04 0.93 0.89 2kl1A4 ILE 42 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.69 2kl1A4 VAL 43 H 0.05 0.23 -0.28 -0.55 8.24 7.68 2kl1A4 VAL 43 HA 0.05 0.11 0.45 -0.75 4.13 3.99 2kl1A4 VAL 43 HB 0.03 0.12 0.17 -0.04 2.12 2.40 2kl1A4 VAL 43 HG13 0.02 0.01 -0.04 -0.04 0.97 0.91 2kl1A4 VAL 43 HG23 0.02 0.03 0.04 -0.04 0.95 1.01 2kl1A4 SER 44 H 0.06 0.35 -0.14 -0.55 8.46 8.18 2kl1A4 SER 44 HA 0.03 0.10 0.46 -0.75 4.49 4.33 2kl1A4 SER 44 HB2 0.06 0.06 0.08 -0.04 3.95 4.12 2kl1A4 SER 44 HB3 0.04 0.01 0.01 -0.04 3.93 3.95 2kl1A4 TYR 45 H 0.17 0.34 -0.26 -0.55 8.29 7.98 2kl1A4 TYR 45 HA 0.01 0.04 0.37 -0.75 4.56 4.22 2kl1A4 TYR 45 HB2 0.01 0.11 0.13 -0.04 3.06 3.26 2kl1A4 TYR 45 HB3 0.01 0.03 0.14 -0.04 2.98 3.12 2kl1A4 TYR 45 HD2 0.01 0.01 -0.07 -0.04 7.15 7.06 2kl1A4 TYR 45 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.70 2kl1A4 VAL 46 H 0.13 0.50 -0.16 -0.55 8.24 8.16 2kl1A4 VAL 46 HA -0.14 -0.05 0.28 -0.75 4.13 3.46 2kl1A4 VAL 46 HB 0.02 -0.12 -0.18 -0.04 2.12 1.80 2kl1A4 VAL 46 HG13 0.11 -0.01 -0.01 -0.04 0.97 1.02 2kl1A4 VAL 46 HG23 0.05 0.04 0.02 -0.04 0.95 1.02 2kl1A4 ARG 47 H -0.00 0.21 -0.63 -0.55 8.46 7.48 2kl1A4 ARG 47 HA -0.02 0.00 0.37 -0.75 4.34 3.94 2kl1A4 ARG 47 HB2 0.01 0.09 0.15 -0.04 1.90 2.10 2kl1A4 ARG 47 HB3 -0.00 0.11 0.15 -0.04 1.80 2.02 2kl1A4 ARG 47 HG2 0.00 -0.09 -0.00 -0.04 1.67 1.54 2kl1A4 ARG 47 HG3 -0.01 0.01 -0.12 -0.04 1.67 1.51 2kl1A4 ARG 47 HD2 0.00 0.01 0.05 -0.04 3.22 3.25 2kl1A4 ARG 47 HD3 0.00 -0.06 0.03 -0.04 3.22 3.15 2kl1A4 GLU 48 H -0.07 0.42 -0.17 -0.55 8.60 8.22 2kl1A4 GLU 48 HA -0.04 -0.04 0.38 -0.75 4.29 3.83 2kl1A4 GLU 48 HB2 -0.18 0.13 0.18 -0.04 2.09 2.18 2kl1A4 GLU 48 HB3 -0.07 -0.10 -0.00 -0.04 1.99 1.78 2kl1A4 GLU 48 HG2 -0.01 0.25 0.08 -0.04 2.34 2.62 2kl1A4 GLU 48 HG3 0.01 -0.10 0.01 -0.04 2.34 2.22 2kl1A4 LYS 49 H -0.22 0.28 -0.18 -0.55 8.42 7.75 2kl1A4 LYS 49 HA -0.09 -0.00 0.56 -0.75 4.32 4.03 2kl1A4 LYS 49 HB2 -0.19 0.01 -0.01 -0.04 1.87 1.63 2kl1A4 LYS 49 HB3 -0.12 -0.09 0.04 -0.04 1.79 1.59 2kl1A4 LYS 49 HG2 -0.43 0.09 0.00 -0.04 1.46 1.08 2kl1A4 LYS 49 HG3 -0.41 -0.09 -0.07 -0.04 1.46 0.85 2kl1A4 LYS 49 HD2 -0.10 -0.04 -0.01 -0.04 1.69 1.50 2kl1A4 LYS 49 HD3 -0.11 0.05 -0.10 -0.04 1.68 1.48 2kl1A4 LYS 49 HE2 -0.14 0.01 -0.05 -0.04 2.99 2.77 2kl1A4 LYS 49 HE3 -0.09 -0.04 -0.03 -0.04 2.99 2.79 2kl1A4 GLN 50 H -0.05 0.02 0.12 -0.55 8.47 8.02 2kl1A4 GLN 50 HA -0.03 0.24 0.70 -0.75 4.36 4.52 2kl1A4 GLN 50 HB2 -0.01 -0.08 0.15 -0.04 2.15 2.16 2kl1A4 GLN 50 HB3 -0.02 0.08 0.04 -0.04 2.02 2.08 2kl1A4 GLN 50 HG2 -0.03 -0.08 0.06 -0.04 2.40 2.31 2kl1A4 GLN 50 HG3 -0.02 0.14 -0.25 -0.04 2.39 2.22 2kl1A4 GLN 50 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 2kl1A4 GLN 50 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 2kl1A4 ALA 51 H -0.01 0.15 0.10 -0.55 8.40 8.09 2kl1A4 ALA 51 HA -0.03 0.01 0.36 -0.75 4.34 3.93 2kl1A4 ALA 51 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 2kl1A4 GLY 52 H -0.03 0.48 0.29 -0.55 8.43 8.63 2kl1A4 GLY 52 HA2 -0.02 0.02 0.39 -0.51 4.01 3.89 2kl1A4 GLY 52 HA3 -0.01 0.11 0.69 -0.51 4.01 4.28 2kl1A4 ASP 53 H -0.03 0.21 -0.07 -0.55 8.40 7.96 2kl1A4 ASP 53 HA -0.02 0.12 0.52 -0.75 4.63 4.49 2kl1A4 ASP 53 HB2 -0.04 0.03 0.06 -0.04 2.71 2.72 2kl1A4 ASP 53 HB3 -0.05 -0.03 0.02 -0.04 2.70 2.61 2kl1A4 ARG 54 H -0.01 0.22 0.17 -0.55 8.46 8.28 2kl1A4 ARG 54 HA 0.01 0.20 0.96 -0.75 4.34 4.75 2kl1A4 ARG 54 HB2 0.01 -0.03 0.10 -0.04 1.90 1.94 2kl1A4 ARG 54 HB3 0.02 -0.00 -0.03 -0.04 1.80 1.75 2kl1A4 ARG 54 HG2 0.00 0.03 -0.05 -0.04 1.67 1.61 2kl1A4 ARG 54 HG3 -0.00 0.07 -0.52 -0.04 1.67 1.18 2kl1A4 ARG 54 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 2kl1A4 ARG 54 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 2kl1A4 VAL 55 H 0.05 0.56 0.24 -0.55 8.24 8.54 2kl1A4 VAL 55 HA 0.10 0.14 0.93 -0.75 4.13 4.54 2kl1A4 VAL 55 HB 0.32 0.00 -0.11 -0.04 2.12 2.30 2kl1A4 VAL 55 HG13 0.02 0.00 -0.22 -0.04 0.97 0.73 2kl1A4 VAL 55 HG23 0.14 -0.01 -0.07 -0.04 0.95 0.97 2kl1A4 ARG 56 H 0.08 0.18 0.15 -0.55 8.46 8.32 2kl1A4 ARG 56 HA 0.05 0.15 0.62 -0.75 4.34 4.42 2kl1A4 ARG 56 HB2 0.04 -0.07 0.20 -0.04 1.90 2.03 2kl1A4 ARG 56 HB3 0.03 0.03 -0.02 -0.04 1.80 1.81 2kl1A4 ARG 56 HG2 0.04 -0.01 0.02 -0.04 1.67 1.69 2kl1A4 ARG 56 HG3 0.03 0.04 0.01 -0.04 1.67 1.71 2kl1A4 ARG 56 HD2 0.04 0.01 -0.08 -0.04 3.22 3.14 2kl1A4 ARG 56 HD3 0.04 0.00 -0.16 -0.04 3.22 3.06 2kl1A4 VAL 57 H 0.07 0.67 0.40 -0.55 8.24 8.83 2kl1A4 VAL 57 HA 0.02 0.01 0.99 -0.75 4.13 4.40 2kl1A4 VAL 57 HB 0.08 0.12 0.21 -0.04 2.12 2.49 2kl1A4 VAL 57 HG13 0.07 -0.00 -0.12 -0.04 0.97 0.88 2kl1A4 VAL 57 HG23 0.05 0.02 -0.11 -0.04 0.95 0.87 2kl1A4 THR 58 H 0.02 0.59 0.42 -0.55 8.28 8.76 2kl1A4 THR 58 HA 0.02 0.16 0.82 -0.75 4.39 4.64 2kl1A4 THR 58 HB -0.03 -0.04 0.07 -0.04 4.32 4.28 2kl1A4 THR 58 HG23 -0.08 0.01 -0.17 -0.04 1.22 0.93 2kl1A4 PHE 59 H -0.22 0.58 0.35 -0.55 8.34 8.49 2kl1A4 PHE 59 HA -0.04 -0.03 0.93 -0.75 4.62 4.73 2kl1A4 PHE 59 HB2 -0.01 0.14 0.07 -0.04 3.15 3.30 2kl1A4 PHE 59 HB3 -0.01 -0.05 -0.27 -0.04 3.06 2.69 2kl1A4 PHE 59 HD2 0.03 -0.02 -0.24 -0.04 7.28 7.01 2kl1A4 PHE 59 HE2 0.06 -0.01 -0.29 -0.04 7.38 7.10 2kl1A4 PHE 59 HZ 0.03 0.09 -0.07 -0.04 7.32 7.33 2kl1A4 ILE 60 H 0.10 0.37 0.28 -0.55 8.25 8.45 2kl1A4 ILE 60 HA -0.15 0.16 0.80 -0.75 4.18 4.23 2kl1A4 ILE 60 HB -0.00 0.00 0.07 -0.04 1.89 1.92 2kl1A4 ILE 60 HG12 -0.05 0.06 -0.10 -0.04 1.49 1.37 2kl1A4 ILE 60 HG13 -0.10 0.01 -0.16 -0.04 1.21 0.91 2kl1A4 ILE 60 HG23 0.01 -0.02 -0.25 -0.04 0.93 0.62 2kl1A4 ILE 60 HD13 -0.10 0.02 -0.31 -0.04 0.88 0.45 2kl1A4 ARG 61 H -0.00 0.48 0.01 -0.55 8.46 8.39 2kl1A4 ARG 61 HA 0.13 0.05 0.77 -0.75 4.34 4.55 2kl1A4 ARG 61 HB2 0.38 0.03 -0.12 -0.04 1.90 2.15 2kl1A4 ARG 61 HB3 0.28 0.15 0.06 -0.04 1.80 2.25 2kl1A4 ARG 61 HG2 0.13 0.02 -0.25 -0.04 1.67 1.53 2kl1A4 ARG 61 HG3 0.12 -0.06 -0.01 -0.04 1.67 1.68 2kl1A4 ARG 61 HD2 0.21 0.06 -0.05 -0.04 3.22 3.40 2kl1A4 ARG 61 HD3 0.10 -0.00 -0.07 -0.04 3.22 3.21 2kl1A4 ASP 62 H 0.07 0.20 0.11 -0.55 8.40 8.23 2kl1A4 ASP 62 HA 0.04 0.05 0.33 -0.75 4.63 4.30 2kl1A4 ASP 62 HB2 0.06 0.18 -0.12 -0.04 2.71 2.79 2kl1A4 ASP 62 HB3 0.04 0.03 0.22 -0.04 2.70 2.94 2kl1A4 ARG 63 H 0.03 0.03 -0.29 -0.55 8.46 7.67 2kl1A4 ARG 63 HA -0.01 -0.02 0.20 -0.75 4.34 3.76 2kl1A4 ARG 63 HB2 0.00 0.28 0.05 -0.04 1.90 2.19 2kl1A4 ARG 63 HB3 -0.01 -0.01 0.17 -0.04 1.80 1.91 2kl1A4 ARG 63 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.61 2kl1A4 ARG 63 HG3 0.01 -0.10 -0.29 -0.04 1.67 1.25 2kl1A4 ARG 63 HD2 0.01 0.05 -0.07 -0.04 3.22 3.17 2kl1A4 ARG 63 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 2kl1A4 LYS 64 H 0.01 0.45 -0.76 -0.55 8.42 7.57 2kl1A4 LYS 64 HA -0.12 0.10 0.88 -0.75 4.32 4.43 2kl1A4 LYS 64 HB2 0.14 0.14 0.19 -0.04 1.87 2.30 2kl1A4 LYS 64 HB3 0.12 -0.01 0.02 -0.04 1.79 1.88 2kl1A4 LYS 64 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.35 2kl1A4 LYS 64 HG3 0.03 0.22 -0.15 -0.04 1.46 1.53 2kl1A4 LYS 64 HD2 0.15 -0.03 0.00 -0.04 1.69 1.77 2kl1A4 LYS 64 HD3 0.05 -0.04 0.00 -0.04 1.68 1.65 2kl1A4 LYS 64 HE2 0.10 0.03 0.01 -0.04 2.99 3.09 2kl1A4 LYS 64 HE3 0.06 -0.06 0.00 -0.04 2.99 2.96 2kl1A4 GLN 65 H -0.26 0.18 0.09 -0.55 8.47 7.93 2kl1A4 GLN 65 HA -0.36 0.10 0.68 -0.75 4.36 4.03 2kl1A4 GLN 65 HB2 -0.23 -0.01 -0.03 -0.04 2.15 1.84 2kl1A4 GLN 65 HB3 -0.18 -0.02 0.03 -0.04 2.02 1.80 2kl1A4 GLN 65 HG2 -0.16 0.01 0.00 -0.04 2.40 2.22 2kl1A4 GLN 65 HG3 -0.26 -0.02 0.15 -0.04 2.39 2.22 2kl1A4 GLN 65 HE21 -0.26 0.01 0.05 -0.04 6.97 6.73 2kl1A4 GLN 65 HE22 -0.17 -0.03 -0.05 -0.04 7.69 7.40 2kl1A4 HIS 66 H -0.68 0.67 0.43 -0.55 8.41 8.29 2kl1A4 HIS 66 HA -0.21 0.06 0.71 -0.75 4.63 4.43 2kl1A4 HIS 66 HB2 -0.74 0.00 0.01 -0.04 3.26 2.50 2kl1A4 HIS 66 HB3 -0.12 0.05 0.03 -0.04 3.20 3.11 2kl1A4 HIS 66 HD2 -0.14 0.10 -0.13 -0.04 6.97 6.75 2kl1A4 HIS 66 HE1 -0.04 -0.06 -0.02 -0.04 7.75 7.59 2kl1A4 GLU 67 H 0.01 0.15 0.16 -0.55 8.60 8.37 2kl1A4 GLU 67 HA 0.06 0.20 0.84 -0.75 4.29 4.64 2kl1A4 GLU 67 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 2kl1A4 GLU 67 HB3 0.05 -0.00 -0.11 -0.04 1.99 1.89 2kl1A4 GLU 67 HG2 -0.02 -0.05 -0.15 -0.04 2.34 2.08 2kl1A4 GLU 67 HG3 0.00 0.01 -0.11 -0.04 2.34 2.20 2kl1A4 ALA 68 H 0.20 1.07 0.43 -0.55 8.40 9.56 2kl1A4 ALA 68 HA 0.16 0.15 0.84 -0.75 4.34 4.74 2kl1A4 ALA 68 HB3 0.13 -0.01 -0.04 -0.04 1.41 1.45 2kl1A4 GLU 69 H 0.06 0.23 0.09 -0.55 8.60 8.44 2kl1A4 GLU 69 HA 0.05 0.06 0.63 -0.75 4.29 4.27 2kl1A4 GLU 69 HB2 0.03 0.04 0.18 -0.04 2.09 2.30 2kl1A4 GLU 69 HB3 0.02 0.03 -0.00 -0.04 1.99 2.00 2kl1A4 GLU 69 HG2 0.04 -0.02 -0.07 -0.04 2.34 2.25 2kl1A4 GLU 69 HG3 0.05 -0.00 -0.06 -0.04 2.34 2.28 2kl1A4 LEU 70 H 0.04 0.43 0.32 -0.55 8.37 8.61 2kl1A4 LEU 70 HA 0.01 0.14 0.79 -0.75 4.35 4.54 2kl1A4 LEU 70 HB2 0.04 0.10 0.09 -0.04 1.64 1.82 2kl1A4 LEU 70 HB3 0.02 -0.05 -0.05 -0.04 1.64 1.52 2kl1A4 LEU 70 HG -0.00 -0.05 -0.11 -0.04 1.64 1.44 2kl1A4 LEU 70 HD13 0.01 0.12 -0.56 -0.04 0.93 0.46 2kl1A4 LEU 70 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 2kl1A4 VAL 71 H -0.00 0.15 0.18 -0.55 8.24 8.02 2kl1A4 VAL 71 HA 0.00 0.23 1.02 -0.75 4.13 4.62 2kl1A4 VAL 71 HB -0.00 -0.02 -0.05 -0.04 2.12 2.01 2kl1A4 VAL 71 HG13 -0.02 -0.02 0.01 -0.04 0.97 0.90 2kl1A4 VAL 71 HG23 -0.01 0.04 -0.03 -0.04 0.95 0.90 2kl1A4 LEU 72 H -0.01 0.44 0.08 -0.55 8.37 8.34 2kl1A4 LEU 72 HA -0.03 -0.10 0.48 -0.75 4.35 3.96 2kl1A4 LEU 72 HB2 -0.03 -0.04 0.19 -0.04 1.64 1.72 2kl1A4 LEU 72 HB3 -0.03 0.03 -0.15 -0.04 1.64 1.45 2kl1A4 LEU 72 HG -0.07 0.13 -0.14 -0.04 1.64 1.52 2kl1A4 LEU 72 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 2kl1A4 LEU 72 HD23 -0.01 -0.01 -0.25 -0.04 0.89 0.58 2kl1A4 LYS 73 H -0.07 0.03 0.25 -0.55 8.42 8.07 2kl1A4 LYS 73 HA -0.07 0.15 0.86 -0.75 4.32 4.51 2kl1A4 LYS 73 HB2 -0.12 -0.09 0.16 -0.04 1.87 1.78 2kl1A4 LYS 73 HB3 -0.14 0.11 0.07 -0.04 1.79 1.78 2kl1A4 LYS 73 HG2 -0.06 0.01 0.05 -0.04 1.46 1.43 2kl1A4 LYS 73 HG3 -0.05 0.09 -0.50 -0.04 1.46 0.96 2kl1A4 LYS 73 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.58 2kl1A4 LYS 73 HD3 -0.06 -0.04 0.02 -0.04 1.68 1.56 2kl1A4 LYS 73 HE2 -0.10 -0.02 0.04 -0.04 2.99 2.87 2kl1A4 LYS 73 HE3 -0.07 0.02 0.02 -0.04 2.99 2.92 2kl1A4 PRO 74 HA -0.05 0.12 0.56 -0.51 4.44 4.56 2kl1A4 PRO 74 HB2 0.06 0.02 0.19 -0.04 2.28 2.51 2kl1A4 PRO 74 HB3 0.03 0.00 -0.08 -0.04 2.02 1.94 2kl1A4 PRO 74 HG2 -0.02 0.01 -0.03 -0.04 2.03 1.95 2kl1A4 PRO 74 HG3 -0.00 0.10 0.07 -0.04 2.03 2.16 2kl1A4 PRO 74 HD2 -0.06 0.10 0.18 -0.04 3.68 3.86 2kl1A4 PRO 74 HD3 -0.04 0.03 0.10 -0.04 3.65 3.70 2kl1A4 PHE 75 H 0.23 0.43 0.14 -0.55 8.34 8.59 2kl1A4 PHE 75 HA -0.01 0.24 0.81 -0.75 4.62 4.90 2kl1A4 PHE 75 HB2 0.11 0.05 0.05 -0.04 3.15 3.33 2kl1A4 PHE 75 HB3 -0.02 -0.13 0.02 -0.04 3.06 2.88 2kl1A4 PHE 75 HD2 -0.02 0.02 -0.06 -0.04 7.28 7.18 2kl1A4 PHE 75 HE2 -0.01 0.04 -0.17 -0.04 7.38 7.20 2kl1A4 PHE 75 HZ -0.00 0.04 -0.06 -0.04 7.32 7.26 2kl1A4 PRO 76 HA 0.09 0.12 0.36 -0.51 4.44 4.50 2kl1A4 PRO 76 HB2 0.23 0.04 -0.01 -0.04 2.28 2.50 2kl1A4 PRO 76 HB3 0.08 0.05 0.09 -0.04 2.02 2.20 2kl1A4 PRO 76 HG2 -0.01 0.01 0.06 -0.04 2.03 2.04 2kl1A4 PRO 76 HG3 0.05 0.07 0.07 -0.04 2.03 2.18 2kl1A4 PRO 76 HD2 0.15 0.09 0.21 -0.04 3.68 4.09 2kl1A4 PRO 76 HD3 0.01 0.23 0.16 -0.04 3.65 4.01 2kl1A4 HIS 77 H 0.18 0.08 -0.28 -0.55 8.41 7.85 2kl1A4 HIS 77 HA -0.19 0.15 0.57 -0.75 4.63 4.41 2kl1A4 HIS 77 HB2 -0.26 -0.00 -0.03 -0.04 3.26 2.93 2kl1A4 HIS 77 HB3 -0.43 0.02 0.07 -0.04 3.20 2.82 2kl1A4 HIS 77 HD2 -0.04 0.01 -0.01 -0.04 6.97 6.89 2kl1A4 HIS 77 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 2kl1A4 HIS 78 H 0.14 0.13 -0.63 -0.55 8.41 7.51 2kl1A4 HIS 78 HA 0.08 0.15 0.62 -0.75 4.63 4.72 2kl1A4 HIS 78 HB2 0.13 -0.03 0.10 -0.04 3.26 3.42 2kl1A4 HIS 78 HB3 0.07 -0.01 0.09 -0.04 3.20 3.30 2kl1A4 HIS 78 HD2 -0.05 -0.04 -0.16 -0.04 6.97 6.67 2kl1A4 HIS 78 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.68 2kl1A4 PRO 79 HA 0.08 0.10 0.41 -0.51 4.44 4.51 2kl1A4 PRO 79 HB2 0.03 0.00 0.01 -0.04 2.28 2.29 2kl1A4 PRO 79 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 2kl1A4 PRO 79 HG2 0.04 -0.00 -0.01 -0.04 2.03 2.02 2kl1A4 PRO 79 HG3 0.03 0.06 0.03 -0.04 2.03 2.11 2kl1A4 PRO 79 HD2 0.06 0.10 -0.04 -0.04 3.68 3.76 2kl1A4 PRO 79 HD3 0.05 0.27 -0.22 -0.04 3.65 3.72 2kl1A4 ASN 80 H 0.11 0.05 -0.63 -0.55 8.53 7.51 2kl1A4 ASN 80 HA 0.04 0.16 0.68 -0.75 4.76 4.89 2kl1A4 ASN 80 HB2 0.07 -0.01 0.00 -0.04 2.88 2.90 2kl1A4 ASN 80 HB3 0.04 0.02 0.15 -0.04 2.79 2.96 2kl1A4 ASN 80 HD21 0.03 0.06 -0.04 -0.04 7.03 7.04 2kl1A4 ASN 80 HD22 0.02 -0.01 -0.08 -0.04 7.74 7.63 2kl1A4 GLN 81 H 0.12 0.41 -0.32 -0.55 8.47 8.13 2kl1A4 GLN 81 HA 0.06 0.13 0.82 -0.75 4.36 4.62 2kl1A4 GLN 81 HB2 0.17 0.02 0.12 -0.04 2.15 2.42 2kl1A4 GLN 81 HB3 0.06 0.06 -0.01 -0.04 2.02 2.09 2kl1A4 GLN 81 HG2 0.08 -0.17 -0.52 -0.04 2.40 1.75 2kl1A4 GLN 81 HG3 -0.04 -0.03 -0.07 -0.04 2.39 2.21 2kl1A4 GLN 81 HE21 0.03 -0.05 -0.10 -0.04 6.97 6.81 2kl1A4 GLN 81 HE22 0.01 -0.05 0.05 -0.04 7.69 7.66 2kl1A4 ILE 82 H 0.05 0.23 0.09 -0.55 8.25 8.06 2kl1A4 ILE 82 HA 0.05 0.08 0.66 -0.75 4.18 4.22 2kl1A4 ILE 82 HB -0.00 0.01 -0.15 -0.04 1.89 1.71 2kl1A4 ILE 82 HG12 0.01 -0.08 0.01 -0.04 1.49 1.40 2kl1A4 ILE 82 HG13 -0.02 0.55 0.03 -0.04 1.21 1.74 2kl1A4 ILE 82 HG23 -0.01 -0.05 -0.31 -0.04 0.93 0.52 2kl1A4 ILE 82 HD13 0.01 -0.06 -0.14 -0.04 0.88 0.65 2kl1A4 GLY 83 H 0.04 0.01 -0.00 -0.55 8.43 7.93 2kl1A4 GLY 83 HA2 0.06 -0.05 0.22 -0.51 4.01 3.73 2kl1A4 GLY 83 HA3 0.10 0.22 0.79 -0.51 4.01 4.61 2kl1A4 LEU 84 H 0.02 -0.07 0.11 -0.55 8.37 7.88 2kl1A4 LEU 84 HA 0.12 0.23 0.70 -0.75 4.35 4.65 2kl1A4 LEU 84 HB2 -0.27 0.35 0.18 -0.04 1.64 1.87 2kl1A4 LEU 84 HB3 -0.08 -0.24 0.33 -0.04 1.64 1.61 2kl1A4 LEU 84 HG -0.04 0.01 -0.13 -0.04 1.64 1.43 2kl1A4 LEU 84 HD13 -0.09 0.00 -0.08 -0.04 0.93 0.72 2kl1A4 LEU 84 HD23 -0.17 0.02 0.08 -0.04 0.89 0.78 2kl1A4 GLY 85 H -0.01 0.07 0.12 -0.55 8.43 8.07 2kl1A4 GLY 85 HA2 0.00 -0.03 0.34 -0.51 4.01 3.82 2kl1A4 GLY 85 HA3 0.03 -0.03 0.30 -0.51 4.01 3.80 2kl1A4 VAL 86 H 0.03 0.07 0.15 -0.55 8.24 7.95 2kl1A4 VAL 86 HA 0.02 0.13 0.85 -0.75 4.13 4.38 2kl1A4 VAL 86 HB 0.02 0.02 -0.02 -0.04 2.12 2.09 2kl1A4 VAL 86 HG13 0.01 -0.02 0.04 -0.04 0.97 0.96 2kl1A4 VAL 86 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.76 2kl1A4 THR 87 H 0.03 0.06 0.11 -0.55 8.28 7.93 2kl1A4 THR 87 HA 0.05 0.25 0.33 -0.75 4.39 4.27 2kl1A4 THR 87 HB 0.03 -0.10 0.16 -0.04 4.32 4.36 2kl1A4 THR 87 HG23 0.02 0.02 0.05 -0.04 1.22 1.26