============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 3 0.900 15.600 23.103 -12.914 -99.200 -91.000 HIS 4 0.900 9.696 19.986 -7.728 -99.200 -91.000 HIS 5 0.900 19.772 20.592 -4.945 -99.200 -91.000 HIS 6 0.900 15.205 17.700 0.510 -99.200 -91.000 HIS 7 0.900 14.742 14.780 -6.517 -99.200 -91.000 HIS 8 0.900 9.019 14.342 1.813 -99.200 -91.000 HIS 10 0.900 12.002 5.017 -0.229 -99.200 -91.000 PHE 13 1.000 1.389 1.334 1.446 -99.200 -91.000 PHE 23 1.000 6.487 -6.775 1.732 -99.200 -91.000 TYR 29 0.840 5.452 11.001 -0.355 -99.200 -91.000 HIS 45 0.900 1.177 -14.866 -5.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kk8A15 MET 1 HA -0.09 -0.06 0.20 -0.75 4.52 3.81 2kk8A15 MET 1 HB2 -0.17 -0.02 -0.02 -0.04 2.15 1.91 2kk8A15 MET 1 HB3 -0.05 -0.01 0.04 -0.04 2.03 1.97 2kk8A15 MET 1 HG2 -0.03 -0.00 0.01 -0.04 2.63 2.57 2kk8A15 MET 1 HG3 -0.06 -0.02 -0.23 -0.04 2.56 2.21 2kk8A15 MET 1 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 2kk8A15 GLY 2 H -0.22 0.16 0.11 -0.55 8.43 7.93 2kk8A15 GLY 2 HA2 -0.15 0.19 0.94 -0.51 4.01 4.48 2kk8A15 GLY 2 HA3 -0.15 0.01 0.24 -0.51 4.01 3.60 2kk8A15 HIS 3 H -0.10 0.26 0.16 -0.55 8.41 8.19 2kk8A15 HIS 3 HA 0.01 0.16 0.84 -0.75 4.63 4.89 2kk8A15 HIS 3 HB2 -0.02 0.00 0.03 -0.04 3.26 3.23 2kk8A15 HIS 3 HB3 0.03 0.00 -0.09 -0.04 3.20 3.09 2kk8A15 HIS 3 HD2 0.05 -0.01 0.03 -0.04 6.97 6.99 2kk8A15 HIS 3 HE1 0.00 0.01 -0.09 -0.04 7.75 7.63 2kk8A15 HIS 4 H 0.21 0.21 0.02 -0.55 8.41 8.31 2kk8A15 HIS 4 HA -0.00 0.17 0.93 -0.75 4.63 4.97 2kk8A15 HIS 4 HB2 -0.01 -0.01 0.14 -0.04 3.26 3.34 2kk8A15 HIS 4 HB3 -0.13 0.09 0.01 -0.04 3.20 3.13 2kk8A15 HIS 4 HD2 -0.00 0.05 -0.00 -0.04 6.97 6.96 2kk8A15 HIS 4 HE1 0.01 0.02 -0.09 -0.04 7.75 7.64 2kk8A15 HIS 5 H 0.09 0.27 -0.03 -0.55 8.41 8.19 2kk8A15 HIS 5 HA -0.07 0.09 0.39 -0.75 4.63 4.29 2kk8A15 HIS 5 HB2 -0.02 0.01 0.03 -0.04 3.26 3.25 2kk8A15 HIS 5 HB3 -0.01 -0.01 0.09 -0.04 3.20 3.23 2kk8A15 HIS 5 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.92 2kk8A15 HIS 5 HE1 0.02 0.00 -0.03 -0.04 7.75 7.70 2kk8A15 HIS 6 H 0.09 0.05 -0.06 -0.55 8.41 7.95 2kk8A15 HIS 6 HA -0.14 0.15 0.87 -0.75 4.63 4.76 2kk8A15 HIS 6 HB2 0.02 -0.01 0.04 -0.04 3.26 3.28 2kk8A15 HIS 6 HB3 -0.01 -0.03 0.11 -0.04 3.20 3.23 2kk8A15 HIS 6 HD2 -0.02 -0.06 -0.19 -0.04 6.97 6.66 2kk8A15 HIS 6 HE1 0.03 -0.02 0.01 -0.04 7.75 7.72 2kk8A15 HIS 7 H -0.30 0.19 0.13 -0.55 8.41 7.89 2kk8A15 HIS 7 HA -0.08 0.14 0.68 -0.75 4.63 4.62 2kk8A15 HIS 7 HB2 -0.14 0.04 0.10 -0.04 3.26 3.22 2kk8A15 HIS 7 HB3 -0.09 -0.12 0.06 -0.04 3.20 3.00 2kk8A15 HIS 7 HD2 -0.03 -0.09 0.00 -0.04 6.97 6.80 2kk8A15 HIS 7 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 2kk8A15 HIS 8 H 0.04 0.14 0.09 -0.55 8.41 8.13 2kk8A15 HIS 8 HA -0.12 0.22 0.70 -0.75 4.63 4.69 2kk8A15 HIS 8 HB2 -0.07 0.07 -0.21 -0.04 3.26 3.02 2kk8A15 HIS 8 HB3 -0.19 -0.02 0.09 -0.04 3.20 3.03 2kk8A15 HIS 8 HD2 0.02 0.05 0.04 -0.04 6.97 7.04 2kk8A15 HIS 8 HE1 -0.01 0.01 0.03 -0.04 7.75 7.74 2kk8A15 SER 9 H -0.04 0.19 -0.10 -0.55 8.46 7.97 2kk8A15 SER 9 HA -0.08 0.12 0.96 -0.75 4.49 4.74 2kk8A15 SER 9 HB2 -0.01 0.08 0.22 -0.04 3.95 4.21 2kk8A15 SER 9 HB3 0.05 -0.12 0.13 -0.04 3.93 3.95 2kk8A15 HIS 10 H 0.20 0.30 -0.04 -0.55 8.41 8.33 2kk8A15 HIS 10 HA 0.06 0.04 0.38 -0.75 4.63 4.35 2kk8A15 HIS 10 HB2 -0.01 0.24 0.21 -0.04 3.26 3.66 2kk8A15 HIS 10 HB3 -0.01 -0.02 -0.02 -0.04 3.20 3.10 2kk8A15 HIS 10 HD2 0.01 -0.01 0.03 -0.04 6.97 6.95 2kk8A15 HIS 10 HE1 0.00 -0.00 -0.09 -0.04 7.75 7.61 2kk8A15 MET 11 H -0.26 0.67 0.33 -0.55 8.47 8.66 2kk8A15 MET 11 HA -0.05 0.18 0.89 -0.75 4.52 4.78 2kk8A15 MET 11 HB2 -0.32 -0.10 -0.27 -0.04 2.15 1.42 2kk8A15 MET 11 HB3 -0.31 -0.05 -0.17 -0.04 2.03 1.46 2kk8A15 MET 11 HG2 -0.13 0.11 -0.09 -0.04 2.63 2.48 2kk8A15 MET 11 HG3 -0.07 0.04 0.06 -0.04 2.56 2.55 2kk8A15 MET 11 HE3 -0.08 0.03 -0.10 -0.04 2.10 1.91 2kk8A15 LYS 12 H -0.04 0.22 0.18 -0.55 8.42 8.23 2kk8A15 LYS 12 HA 0.04 0.30 1.03 -0.75 4.32 4.94 2kk8A15 LYS 12 HB2 -0.02 -0.02 0.02 -0.04 1.87 1.82 2kk8A15 LYS 12 HB3 -0.05 0.03 -0.10 -0.04 1.79 1.63 2kk8A15 LYS 12 HG2 -0.10 0.04 -0.15 -0.04 1.46 1.21 2kk8A15 LYS 12 HG3 -0.07 -0.07 -0.23 -0.04 1.46 1.04 2kk8A15 LYS 12 HD2 -0.05 0.04 -0.11 -0.04 1.69 1.54 2kk8A15 LYS 12 HD3 0.05 -0.00 -0.09 -0.04 1.68 1.59 2kk8A15 LYS 12 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.92 2kk8A15 LYS 12 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.86 2kk8A15 PHE 13 H 0.16 0.59 0.20 -0.55 8.34 8.74 2kk8A15 PHE 13 HA -0.06 0.13 0.71 -0.75 4.62 4.64 2kk8A15 PHE 13 HB2 -0.05 0.05 -0.02 -0.04 3.15 3.09 2kk8A15 PHE 13 HB3 -0.08 0.04 -0.27 -0.04 3.06 2.71 2kk8A15 PHE 13 HD2 -0.06 0.04 -0.14 -0.04 7.28 7.08 2kk8A15 PHE 13 HE2 -0.03 -0.01 -0.20 -0.04 7.38 7.10 2kk8A15 PHE 13 HZ -0.01 -0.02 -0.12 -0.04 7.32 7.13 2kk8A15 LEU 14 H -0.01 0.18 0.11 -0.55 8.37 8.11 2kk8A15 LEU 14 HA -0.21 0.17 0.74 -0.75 4.35 4.30 2kk8A15 LEU 14 HB2 -0.08 -0.01 0.02 -0.04 1.64 1.53 2kk8A15 LEU 14 HB3 -0.04 -0.00 0.14 -0.04 1.64 1.70 2kk8A15 LEU 14 HG -0.06 -0.00 -0.45 -0.04 1.64 1.09 2kk8A15 LEU 14 HD13 -0.09 0.03 -0.42 -0.04 0.93 0.41 2kk8A15 LEU 14 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.74 2kk8A15 VAL 15 H -0.25 0.57 0.34 -0.55 8.24 8.36 2kk8A15 VAL 15 HA -0.07 0.24 0.91 -0.75 4.13 4.45 2kk8A15 VAL 15 HB -0.06 -0.02 -0.08 -0.04 2.12 1.92 2kk8A15 VAL 15 HG13 -0.34 0.01 -0.10 -0.04 0.97 0.49 2kk8A15 VAL 15 HG23 -0.11 0.01 0.21 -0.04 0.95 1.02 2kk8A15 GLU 16 H -0.01 0.61 0.24 -0.55 8.60 8.89 2kk8A15 GLU 16 HA -0.01 0.08 0.57 -0.75 4.29 4.17 2kk8A15 GLU 16 HB2 -0.00 0.05 0.06 -0.04 2.09 2.15 2kk8A15 GLU 16 HB3 0.00 -0.09 0.27 -0.04 1.99 2.13 2kk8A15 GLU 16 HG2 -0.00 0.00 -0.04 -0.04 2.34 2.26 2kk8A15 GLU 16 HG3 -0.00 0.01 -0.21 -0.04 2.34 2.10 2kk8A15 ASN 17 H -0.01 0.32 0.11 -0.55 8.53 8.41 2kk8A15 ASN 17 HA -0.00 0.07 0.68 -0.75 4.76 4.76 2kk8A15 ASN 17 HB2 -0.01 0.02 -0.00 -0.04 2.88 2.85 2kk8A15 ASN 17 HB3 -0.00 0.03 -0.13 -0.04 2.79 2.65 2kk8A15 ASN 17 HD21 -0.02 -0.14 -0.06 -0.04 7.03 6.77 2kk8A15 ASN 17 HD22 -0.01 0.35 -0.09 -0.04 7.74 7.95 2kk8A15 LEU 18 H 0.00 0.46 0.27 -0.55 8.37 8.55 2kk8A15 LEU 18 HA 0.00 0.06 0.27 -0.75 4.35 3.93 2kk8A15 LEU 18 HB2 0.00 0.10 0.17 -0.04 1.64 1.88 2kk8A15 LEU 18 HB3 0.00 -0.07 0.16 -0.04 1.64 1.70 2kk8A15 LEU 18 HG 0.00 0.01 -0.01 -0.04 1.64 1.60 2kk8A15 LEU 18 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 2kk8A15 LEU 18 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2kk8A15 ASN 19 H -0.00 0.06 -0.31 -0.55 8.53 7.73 2kk8A15 ASN 19 HA -0.00 0.19 0.83 -0.75 4.76 5.03 2kk8A15 ASN 19 HB2 -0.00 0.02 -0.08 -0.04 2.88 2.77 2kk8A15 ASN 19 HB3 -0.00 -0.02 0.14 -0.04 2.79 2.87 2kk8A15 ASN 19 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.98 2kk8A15 ASN 19 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.66 2kk8A15 GLY 20 H -0.00 0.31 -0.09 -0.55 8.43 8.11 2kk8A15 GLY 20 HA2 -0.01 0.05 0.26 -0.51 4.01 3.79 2kk8A15 GLY 20 HA3 -0.02 0.09 0.65 -0.51 4.01 4.22 2kk8A15 SER 21 H -0.02 0.22 0.13 -0.55 8.46 8.24 2kk8A15 SER 21 HA 0.01 0.18 0.98 -0.75 4.49 4.90 2kk8A15 SER 21 HB2 -0.00 0.02 -0.07 -0.04 3.95 3.86 2kk8A15 SER 21 HB3 0.00 0.01 0.03 -0.04 3.93 3.93 2kk8A15 SER 22 H 0.01 0.17 0.13 -0.55 8.46 8.23 2kk8A15 SER 22 HA 0.01 0.15 0.80 -0.75 4.49 4.69 2kk8A15 SER 22 HB2 -0.01 -0.02 0.18 -0.04 3.95 4.06 2kk8A15 SER 22 HB3 -0.02 0.01 0.00 -0.04 3.93 3.89 2kk8A15 PHE 23 H 0.07 0.33 0.33 -0.55 8.34 8.52 2kk8A15 PHE 23 HA -0.07 0.15 0.76 -0.75 4.62 4.71 2kk8A15 PHE 23 HB2 -0.07 0.07 -0.07 -0.04 3.15 3.04 2kk8A15 PHE 23 HB3 -0.11 -0.04 0.09 -0.04 3.06 2.97 2kk8A15 PHE 23 HD2 -0.09 -0.03 -0.16 -0.04 7.28 6.96 2kk8A15 PHE 23 HE2 -0.05 -0.05 -0.04 -0.04 7.38 7.20 2kk8A15 PHE 23 HZ -0.03 -0.01 -0.01 -0.04 7.32 7.22 2kk8A15 GLU 24 H -0.74 0.20 0.11 -0.55 8.60 7.63 2kk8A15 GLU 24 HA -0.31 0.13 0.74 -0.75 4.29 4.10 2kk8A15 GLU 24 HB2 -0.24 0.02 0.02 -0.04 2.09 1.85 2kk8A15 GLU 24 HB3 -0.40 0.01 0.17 -0.04 1.99 1.73 2kk8A15 GLU 24 HG2 -0.18 0.01 -0.24 -0.04 2.34 1.88 2kk8A15 GLU 24 HG3 -0.14 -0.04 -0.23 -0.04 2.34 1.89 2kk8A15 LEU 25 H -0.40 0.56 0.26 -0.55 8.37 8.25 2kk8A15 LEU 25 HA 0.04 0.10 0.47 -0.75 4.35 4.21 2kk8A15 LEU 25 HB2 0.03 0.02 -0.00 -0.04 1.64 1.64 2kk8A15 LEU 25 HB3 -0.44 0.01 0.05 -0.04 1.64 1.22 2kk8A15 LEU 25 HG 0.17 -0.03 0.03 -0.04 1.64 1.77 2kk8A15 LEU 25 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.80 2kk8A15 LEU 25 HD23 0.21 -0.01 -0.31 -0.04 0.89 0.73 2kk8A15 GLU 26 H 0.09 0.15 0.17 -0.55 8.60 8.46 2kk8A15 GLU 26 HA -0.03 0.18 0.86 -0.75 4.29 4.54 2kk8A15 GLU 26 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 2kk8A15 GLU 26 HB3 0.06 -0.03 0.20 -0.04 1.99 2.17 2kk8A15 GLU 26 HG2 -0.02 -0.03 -0.28 -0.04 2.34 1.97 2kk8A15 GLU 26 HG3 -0.20 0.04 -0.02 -0.04 2.34 2.12 2kk8A15 VAL 27 H -0.02 0.80 0.43 -0.55 8.24 8.90 2kk8A15 VAL 27 HA 0.03 0.15 0.93 -0.75 4.13 4.48 2kk8A15 VAL 27 HB 0.25 0.02 -0.19 -0.04 2.12 2.15 2kk8A15 VAL 27 HG13 -0.32 0.01 -0.29 -0.04 0.97 0.33 2kk8A15 VAL 27 HG23 -0.13 0.00 0.03 -0.04 0.95 0.81 2kk8A15 ASP 28 H -0.04 0.16 0.18 -0.55 8.40 8.14 2kk8A15 ASP 28 HA 0.02 0.20 0.91 -0.75 4.63 5.01 2kk8A15 ASP 28 HB2 0.03 0.14 -0.05 -0.04 2.71 2.79 2kk8A15 ASP 28 HB3 0.02 -0.09 0.02 -0.04 2.70 2.60 2kk8A15 TYR 29 H 0.33 0.19 0.14 -0.55 8.29 8.39 2kk8A15 TYR 29 HA -0.06 0.15 0.50 -0.75 4.56 4.39 2kk8A15 TYR 29 HB2 -0.02 -0.02 0.12 -0.04 3.06 3.10 2kk8A15 TYR 29 HB3 -0.02 0.03 0.07 -0.04 2.98 3.02 2kk8A15 TYR 29 HD2 -0.03 -0.13 0.07 -0.04 7.15 7.01 2kk8A15 TYR 29 HE2 -0.07 0.07 -0.12 -0.04 6.85 6.69 2kk8A15 ARG 30 H 0.09 0.03 -0.17 -0.55 8.46 7.86 2kk8A15 ARG 30 HA 0.03 0.14 0.54 -0.75 4.34 4.30 2kk8A15 ARG 30 HB2 0.03 -0.00 0.06 -0.04 1.90 1.94 2kk8A15 ARG 30 HB3 0.02 0.01 -0.00 -0.04 1.80 1.79 2kk8A15 ARG 30 HG2 0.01 0.01 0.11 -0.04 1.67 1.77 2kk8A15 ARG 30 HG3 0.01 0.04 0.03 -0.04 1.67 1.70 2kk8A15 ARG 30 HD2 0.01 0.02 -0.03 -0.04 3.22 3.17 2kk8A15 ARG 30 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 2kk8A15 ASP 31 H -0.00 0.12 -0.67 -0.55 8.40 7.31 2kk8A15 ASP 31 HA -0.00 0.08 0.49 -0.75 4.63 4.44 2kk8A15 ASP 31 HB2 -0.05 0.27 0.20 -0.04 2.71 3.10 2kk8A15 ASP 31 HB3 -0.02 0.08 0.02 -0.04 2.70 2.73 2kk8A15 THR 32 H -0.00 0.11 0.22 -0.55 8.28 8.06 2kk8A15 THR 32 HA -0.01 0.18 0.80 -0.75 4.39 4.61 2kk8A15 THR 32 HB -0.00 -0.17 0.08 -0.04 4.32 4.18 2kk8A15 THR 32 HG23 -0.00 0.06 -0.11 -0.04 1.22 1.12 2kk8A15 LEU 33 H -0.02 0.78 0.23 -0.55 8.37 8.83 2kk8A15 LEU 33 HA -0.02 0.03 0.42 -0.75 4.35 4.03 2kk8A15 LEU 33 HB2 -0.01 0.05 0.17 -0.04 1.64 1.82 2kk8A15 LEU 33 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.59 2kk8A15 LEU 33 HG -0.03 0.26 -0.01 -0.04 1.64 1.82 2kk8A15 LEU 33 HD13 -0.02 0.06 -0.02 -0.04 0.93 0.92 2kk8A15 LEU 33 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.69 2kk8A15 LEU 34 H -0.00 0.54 0.02 -0.55 8.37 8.39 2kk8A15 LEU 34 HA 0.01 0.08 0.48 -0.75 4.35 4.17 2kk8A15 LEU 34 HB2 0.00 0.00 0.05 -0.04 1.64 1.66 2kk8A15 LEU 34 HB3 0.00 -0.00 0.01 -0.04 1.64 1.61 2kk8A15 LEU 34 HG 0.00 -0.01 -0.08 -0.04 1.64 1.52 2kk8A15 LEU 34 HD13 0.00 -0.01 0.05 -0.04 0.93 0.94 2kk8A15 LEU 34 HD23 0.00 0.00 -0.05 -0.04 0.89 0.81 2kk8A15 VAL 35 H 0.00 0.17 -0.56 -0.55 8.24 7.30 2kk8A15 VAL 35 HA 0.01 0.12 0.50 -0.75 4.13 4.00 2kk8A15 VAL 35 HB 0.01 0.14 0.21 -0.04 2.12 2.43 2kk8A15 VAL 35 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 2kk8A15 VAL 35 HG23 0.01 -0.01 0.06 -0.04 0.95 0.97 2kk8A15 VAL 36 H 0.02 0.45 -0.02 -0.55 8.24 8.14 2kk8A15 VAL 36 HA 0.07 0.05 0.42 -0.75 4.13 3.91 2kk8A15 VAL 36 HB 0.03 -0.01 0.05 -0.04 2.12 2.15 2kk8A15 VAL 36 HG13 0.03 0.03 0.00 -0.04 0.97 1.00 2kk8A15 VAL 36 HG23 0.27 0.00 -0.05 -0.04 0.95 1.13 2kk8A15 LYS 37 H 0.03 0.42 -0.31 -0.55 8.42 8.01 2kk8A15 LYS 37 HA 0.04 0.06 0.42 -0.75 4.32 4.09 2kk8A15 LYS 37 HB2 0.02 0.16 0.14 -0.04 1.87 2.14 2kk8A15 LYS 37 HB3 0.02 -0.06 0.02 -0.04 1.79 1.72 2kk8A15 LYS 37 HG2 0.02 0.19 0.08 -0.04 1.46 1.72 2kk8A15 LYS 37 HG3 0.01 -0.06 0.03 -0.04 1.46 1.40 2kk8A15 LYS 37 HD2 0.02 -0.01 0.09 -0.04 1.69 1.75 2kk8A15 LYS 37 HD3 0.03 -0.07 0.01 -0.04 1.68 1.61 2kk8A15 LYS 37 HE2 0.02 0.24 0.10 -0.04 2.99 3.30 2kk8A15 LYS 37 HE3 0.02 -0.08 0.01 -0.04 2.99 2.89 2kk8A15 GLN 38 H 0.02 0.34 -0.31 -0.55 8.47 7.97 2kk8A15 GLN 38 HA 0.01 0.02 0.37 -0.75 4.36 4.01 2kk8A15 GLN 38 HB2 0.02 0.17 0.16 -0.04 2.15 2.45 2kk8A15 GLN 38 HB3 0.01 -0.02 0.05 -0.04 2.02 2.01 2kk8A15 GLN 38 HG2 0.01 -0.06 0.05 -0.04 2.40 2.35 2kk8A15 GLN 38 HG3 0.01 0.26 0.17 -0.04 2.39 2.80 2kk8A15 GLN 38 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 2kk8A15 GLN 38 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 2kk8A15 LYS 39 H 0.03 0.34 -0.25 -0.55 8.42 7.99 2kk8A15 LYS 39 HA 0.02 0.06 0.47 -0.75 4.32 4.11 2kk8A15 LYS 39 HB2 0.07 0.11 0.21 -0.04 1.87 2.22 2kk8A15 LYS 39 HB3 0.05 -0.03 0.03 -0.04 1.79 1.80 2kk8A15 LYS 39 HG2 0.04 -0.01 0.04 -0.04 1.46 1.49 2kk8A15 LYS 39 HG3 0.04 0.15 0.04 -0.04 1.46 1.65 2kk8A15 LYS 39 HD2 0.08 -0.10 -0.01 -0.04 1.69 1.62 2kk8A15 LYS 39 HD3 0.08 0.08 0.05 -0.04 1.68 1.84 2kk8A15 LYS 39 HE2 0.04 0.01 0.02 -0.04 2.99 3.02 2kk8A15 LYS 39 HE3 0.03 -0.07 -0.04 -0.04 2.99 2.87 2kk8A15 ILE 40 H 0.03 0.65 -0.05 -0.55 8.25 8.34 2kk8A15 ILE 40 HA -0.03 0.00 0.47 -0.75 4.18 3.87 2kk8A15 ILE 40 HB 0.02 0.14 0.08 -0.04 1.89 2.09 2kk8A15 ILE 40 HG12 0.00 -0.05 0.00 -0.04 1.49 1.40 2kk8A15 ILE 40 HG13 0.07 0.21 0.08 -0.04 1.21 1.53 2kk8A15 ILE 40 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.82 2kk8A15 ILE 40 HD13 0.08 -0.02 -0.11 -0.04 0.88 0.80 2kk8A15 GLU 41 H 0.01 0.47 -0.33 -0.55 8.60 8.21 2kk8A15 GLU 41 HA 0.02 0.12 0.28 -0.75 4.29 3.96 2kk8A15 GLU 41 HB2 0.01 0.10 0.04 -0.04 2.09 2.20 2kk8A15 GLU 41 HB3 0.01 0.10 0.06 -0.04 1.99 2.13 2kk8A15 GLU 41 HG2 0.01 0.03 -0.19 -0.04 2.34 2.15 2kk8A15 GLU 41 HG3 0.01 -0.00 -0.44 -0.04 2.34 1.86 2kk8A15 ARG 42 H 0.01 0.31 -0.53 -0.55 8.46 7.69 2kk8A15 ARG 42 HA 0.11 0.08 0.61 -0.75 4.34 4.38 2kk8A15 ARG 42 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 2kk8A15 ARG 42 HB3 -0.03 0.13 0.18 -0.04 1.80 2.05 2kk8A15 ARG 42 HG2 -0.03 0.02 -0.12 -0.04 1.67 1.49 2kk8A15 ARG 42 HG3 0.02 -0.03 0.04 -0.04 1.67 1.66 2kk8A15 ARG 42 HD2 -0.03 -0.00 -0.02 -0.04 3.22 3.13 2kk8A15 ARG 42 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.12 2kk8A15 SER 43 H -0.09 0.34 -0.02 -0.55 8.46 8.14 2kk8A15 SER 43 HA -0.29 0.06 0.39 -0.75 4.49 3.90 2kk8A15 SER 43 HB2 -0.23 -0.02 0.19 -0.04 3.95 3.86 2kk8A15 SER 43 HB3 -0.61 -0.03 0.04 -0.04 3.93 3.28 2kk8A15 GLN 44 H -0.08 0.67 0.10 -0.55 8.47 8.61 2kk8A15 GLN 44 HA -0.12 0.16 0.74 -0.75 4.36 4.39 2kk8A15 GLN 44 HB2 -0.02 0.01 0.04 -0.04 2.15 2.14 2kk8A15 GLN 44 HB3 -0.03 0.01 0.11 -0.04 2.02 2.07 2kk8A15 GLN 44 HG2 -0.08 -0.05 0.04 -0.04 2.40 2.27 2kk8A15 GLN 44 HG3 -0.03 -0.05 0.02 -0.04 2.39 2.29 2kk8A15 GLN 44 HE21 -0.07 -0.10 0.00 -0.04 6.97 6.76 2kk8A15 GLN 44 HE22 -0.03 0.04 0.05 -0.04 7.69 7.71 2kk8A15 HIS 45 H 0.04 0.10 -0.45 -0.55 8.41 7.56 2kk8A15 HIS 45 HA -0.03 0.40 0.31 -0.75 4.63 4.55 2kk8A15 HIS 45 HB2 -0.03 0.18 -0.24 -0.04 3.26 3.13 2kk8A15 HIS 45 HB3 -0.03 -0.09 0.22 -0.04 3.20 3.26 2kk8A15 HIS 45 HD2 -0.04 0.19 0.10 -0.04 6.97 7.17 2kk8A15 HIS 45 HE1 -0.03 -0.07 0.00 -0.04 7.75 7.61 2kk8A15 ILE 46 H 0.04 0.02 -0.42 -0.55 8.25 7.33 2kk8A15 ILE 46 HA 0.02 0.22 0.85 -0.75 4.18 4.52 2kk8A15 ILE 46 HB 0.01 0.04 -0.15 -0.04 1.89 1.75 2kk8A15 ILE 46 HG12 0.01 -0.04 -0.11 -0.04 1.49 1.31 2kk8A15 ILE 46 HG13 0.01 -0.04 -0.13 -0.04 1.21 1.02 2kk8A15 ILE 46 HG23 0.01 0.04 -0.12 -0.04 0.93 0.81 2kk8A15 ILE 46 HD13 0.00 -0.00 -0.13 -0.04 0.88 0.71 2kk8A15 PRO 47 HA -0.00 0.08 0.29 -0.51 4.44 4.30 2kk8A15 PRO 47 HB2 -0.00 -0.17 -0.01 -0.04 2.28 2.06 2kk8A15 PRO 47 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2kk8A15 PRO 47 HG2 -0.01 0.03 0.08 -0.04 2.03 2.08 2kk8A15 PRO 47 HG3 -0.02 0.12 0.07 -0.04 2.03 2.16 2kk8A15 PRO 47 HD2 0.00 0.07 0.17 -0.04 3.68 3.88 2kk8A15 PRO 47 HD3 0.00 0.45 0.33 -0.04 3.65 4.40 2kk8A15 VAL 48 H 0.00 0.17 0.13 -0.55 8.24 7.98 2kk8A15 VAL 48 HA 0.01 0.13 0.37 -0.75 4.13 3.89 2kk8A15 VAL 48 HB 0.00 -0.04 0.09 -0.04 2.12 2.13 2kk8A15 VAL 48 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 2kk8A15 VAL 48 HG23 0.01 0.00 0.02 -0.04 0.95 0.93 2kk8A15 SER 49 H 0.00 0.05 -0.25 -0.55 8.46 7.71 2kk8A15 SER 49 HA 0.00 0.11 0.36 -0.75 4.49 4.21 2kk8A15 SER 49 HB2 -0.00 0.05 -0.01 -0.04 3.95 3.95 2kk8A15 SER 49 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.93 2kk8A15 LYS 50 H 0.00 0.21 -0.46 -0.55 8.42 7.61 2kk8A15 LYS 50 HA 0.00 0.12 0.68 -0.75 4.32 4.37 2kk8A15 LYS 50 HB2 0.00 0.06 0.01 -0.04 1.87 1.90 2kk8A15 LYS 50 HB3 0.00 0.08 0.24 -0.04 1.79 2.07 2kk8A15 LYS 50 HG2 0.00 -0.03 -0.12 -0.04 1.46 1.27 2kk8A15 LYS 50 HG3 -0.00 -0.14 -0.09 -0.04 1.46 1.19 2kk8A15 LYS 50 HD2 -0.00 0.00 0.06 -0.04 1.69 1.70 2kk8A15 LYS 50 HD3 0.00 0.40 0.07 -0.04 1.68 2.11 2kk8A15 LYS 50 HE2 -0.00 -0.04 -0.09 -0.04 2.99 2.81 2kk8A15 LYS 50 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.88 2kk8A15 GLN 51 H 0.01 0.23 -0.64 -0.55 8.47 7.53 2kk8A15 GLN 51 HA 0.01 0.08 0.55 -0.75 4.36 4.24 2kk8A15 GLN 51 HB2 0.01 0.16 -0.09 -0.04 2.15 2.19 2kk8A15 GLN 51 HB3 0.02 -0.07 0.16 -0.04 2.02 2.08 2kk8A15 GLN 51 HG2 0.02 -0.07 -0.18 -0.04 2.40 2.13 2kk8A15 GLN 51 HG3 0.01 0.05 -0.19 -0.04 2.39 2.22 2kk8A15 GLN 51 HE21 0.01 0.55 -0.14 -0.04 6.97 7.35 2kk8A15 GLN 51 HE22 0.02 0.31 0.08 -0.04 7.69 8.05 2kk8A15 THR 52 H 0.01 0.48 0.04 -0.55 8.28 8.27 2kk8A15 THR 52 HA 0.01 0.10 0.59 -0.75 4.39 4.34 2kk8A15 THR 52 HB 0.01 -0.15 0.30 -0.04 4.32 4.43 2kk8A15 THR 52 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 2kk8A15 LEU 53 H 0.02 0.29 0.15 -0.55 8.37 8.28 2kk8A15 LEU 53 HA 0.04 0.11 0.57 -0.75 4.35 4.32 2kk8A15 LEU 53 HB2 0.02 -0.02 0.24 -0.04 1.64 1.84 2kk8A15 LEU 53 HB3 0.03 -0.03 0.00 -0.04 1.64 1.61 2kk8A15 LEU 53 HG 0.03 0.13 -0.06 -0.04 1.64 1.71 2kk8A15 LEU 53 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2kk8A15 LEU 53 HD23 0.08 0.00 -0.17 -0.04 0.89 0.76 2kk8A15 ILE 54 H 0.02 0.69 0.25 -0.55 8.25 8.67 2kk8A15 ILE 54 HA 0.01 0.23 0.72 -0.75 4.18 4.38 2kk8A15 ILE 54 HB 0.02 0.02 0.24 -0.04 1.89 2.12 2kk8A15 ILE 54 HG12 0.01 -0.03 -0.22 -0.04 1.49 1.22 2kk8A15 ILE 54 HG13 0.01 0.10 -0.09 -0.04 1.21 1.19 2kk8A15 ILE 54 HG23 0.01 -0.02 -0.33 -0.04 0.93 0.55 2kk8A15 ILE 54 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.74 2kk8A15 VAL 55 H 0.01 0.72 0.22 -0.55 8.24 8.65 2kk8A15 VAL 55 HA 0.02 0.18 0.87 -0.75 4.13 4.44 2kk8A15 VAL 55 HB 0.01 -0.02 -0.01 -0.04 2.12 2.06 2kk8A15 VAL 55 HG13 0.00 0.04 0.14 -0.04 0.97 1.10 2kk8A15 VAL 55 HG23 -0.00 -0.01 -0.10 -0.04 0.95 0.80 2kk8A15 ASP 56 H 0.02 0.94 0.32 -0.55 8.40 9.13 2kk8A15 ASP 56 HA 0.01 0.04 0.47 -0.75 4.63 4.40 2kk8A15 ASP 56 HB2 0.01 -0.06 -0.01 -0.04 2.71 2.61 2kk8A15 ASP 56 HB3 0.01 0.10 0.32 -0.04 2.70 3.09 2kk8A15 GLY 57 H 0.01 0.48 0.27 -0.55 8.43 8.63 2kk8A15 GLY 57 HA2 0.01 0.10 0.34 -0.51 4.01 3.94 2kk8A15 GLY 57 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 2kk8A15 ILE 58 H 0.01 0.33 0.04 -0.55 8.25 8.08 2kk8A15 ILE 58 HA 0.00 0.17 0.94 -0.75 4.18 4.54 2kk8A15 ILE 58 HB 0.00 0.06 0.14 -0.04 1.89 2.05 2kk8A15 ILE 58 HG12 0.00 -0.10 -0.23 -0.04 1.49 1.12 2kk8A15 ILE 58 HG13 0.00 0.01 -0.02 -0.04 1.21 1.16 2kk8A15 ILE 58 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.76 2kk8A15 ILE 58 HD13 0.00 0.07 -0.00 -0.04 0.88 0.90 2kk8A15 VAL 59 H 0.00 0.18 0.14 -0.55 8.24 8.02 2kk8A15 VAL 59 HA 0.01 0.44 1.07 -0.75 4.13 4.89 2kk8A15 VAL 59 HB 0.01 0.01 -0.08 -0.04 2.12 2.02 2kk8A15 VAL 59 HG13 0.00 -0.01 0.03 -0.04 0.97 0.96 2kk8A15 VAL 59 HG23 0.01 0.01 -0.15 -0.04 0.95 0.77 2kk8A15 ILE 60 H 0.01 0.33 0.19 -0.55 8.25 8.23 2kk8A15 ILE 60 HA -0.00 0.10 0.80 -0.75 4.18 4.32 2kk8A15 ILE 60 HB -0.00 0.03 0.13 -0.04 1.89 2.00 2kk8A15 ILE 60 HG12 -0.00 0.06 -0.02 -0.04 1.49 1.48 2kk8A15 ILE 60 HG13 -0.01 0.02 -0.01 -0.04 1.21 1.17 2kk8A15 ILE 60 HG23 -0.01 -0.04 -0.05 -0.04 0.93 0.79 2kk8A15 ILE 60 HD13 -0.00 0.02 -0.11 -0.04 0.88 0.75 2kk8A15 LEU 61 H 0.00 0.20 0.17 -0.55 8.37 8.20 2kk8A15 LEU 61 HA 0.00 0.25 0.81 -0.75 4.35 4.67 2kk8A15 LEU 61 HB2 0.00 0.00 0.06 -0.04 1.64 1.66 2kk8A15 LEU 61 HB3 0.00 -0.00 0.16 -0.04 1.64 1.76 2kk8A15 LEU 61 HG 0.00 0.07 -0.19 -0.04 1.64 1.48 2kk8A15 LEU 61 HD13 0.00 0.00 -0.01 -0.04 0.93 0.89 2kk8A15 LEU 61 HD23 0.00 0.04 -0.13 -0.04 0.89 0.76 2kk8A15 ARG 62 H -0.00 0.09 -0.13 -0.55 8.46 7.86 2kk8A15 ARG 62 HA -0.00 0.20 0.92 -0.75 4.34 4.71 2kk8A15 ARG 62 HB2 -0.00 0.04 0.18 -0.04 1.90 2.08 2kk8A15 ARG 62 HB3 -0.00 -0.07 0.09 -0.04 1.80 1.78 2kk8A15 ARG 62 HG2 -0.00 -0.03 -0.07 -0.04 1.67 1.52 2kk8A15 ARG 62 HG3 -0.00 0.06 0.02 -0.04 1.67 1.71 2kk8A15 ARG 62 HD2 -0.00 0.06 -0.01 -0.04 3.22 3.22 2kk8A15 ARG 62 HD3 -0.00 -0.05 0.02 -0.04 3.22 3.15 2kk8A15 GLU 63 H 0.00 0.39 0.01 -0.55 8.60 8.46 2kk8A15 GLU 63 HA -0.00 0.09 0.25 -0.75 4.29 3.87 2kk8A15 GLU 63 HB2 0.00 0.04 0.02 -0.04 2.09 2.11 2kk8A15 GLU 63 HB3 0.00 -0.07 0.05 -0.04 1.99 1.94 2kk8A15 GLU 63 HG2 0.00 0.09 -0.04 -0.04 2.34 2.35 2kk8A15 GLU 63 HG3 0.00 0.04 -0.00 -0.04 2.34 2.33 2kk8A15 ASP 64 H -0.00 0.07 -0.38 -0.55 8.40 7.54 2kk8A15 ASP 64 HA -0.00 0.08 0.31 -0.75 4.63 4.27 2kk8A15 ASP 64 HB2 0.00 0.01 0.05 -0.04 2.71 2.73 2kk8A15 ASP 64 HB3 -0.00 0.02 -0.00 -0.04 2.70 2.67 2kk8A15 LEU 65 H -0.00 0.21 -0.41 -0.55 8.37 7.62 2kk8A15 LEU 65 HA -0.00 0.09 0.50 -0.75 4.35 4.19 2kk8A15 LEU 65 HB2 -0.01 0.09 0.08 -0.04 1.64 1.76 2kk8A15 LEU 65 HB3 -0.01 0.07 -0.02 -0.04 1.64 1.64 2kk8A15 LEU 65 HG -0.00 -0.12 -0.03 -0.04 1.64 1.44 2kk8A15 LEU 65 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.89 2kk8A15 LEU 65 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82 2kk8A15 THR 66 H -0.00 0.14 0.21 -0.55 8.28 8.08 2kk8A15 THR 66 HA -0.01 0.14 0.72 -0.75 4.39 4.48 2kk8A15 THR 66 HB 0.00 -0.15 0.12 -0.04 4.32 4.25 2kk8A15 THR 66 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 2kk8A15 VAL 67 H -0.04 0.86 0.27 -0.55 8.24 8.78 2kk8A15 VAL 67 HA -0.08 0.03 0.36 -0.75 4.13 3.69 2kk8A15 VAL 67 HB -0.11 0.07 0.21 -0.04 2.12 2.25 2kk8A15 VAL 67 HG13 -0.27 -0.01 -0.13 -0.04 0.97 0.52 2kk8A15 VAL 67 HG23 -0.15 0.05 -0.04 -0.04 0.95 0.77 2kk8A15 GLU 68 H 0.01 0.51 0.03 -0.55 8.60 8.61 2kk8A15 GLU 68 HA 0.09 0.07 0.46 -0.75 4.29 4.16 2kk8A15 GLU 68 HB2 0.13 0.01 0.07 -0.04 2.09 2.26 2kk8A15 GLU 68 HB3 0.05 -0.04 0.04 -0.04 1.99 1.99 2kk8A15 GLU 68 HG2 0.05 0.04 -0.16 -0.04 2.34 2.22 2kk8A15 GLU 68 HG3 0.10 0.01 0.04 -0.04 2.34 2.45 2kk8A15 GLN 69 H 0.01 0.05 -0.45 -0.55 8.47 7.53 2kk8A15 GLN 69 HA 0.01 0.10 0.39 -0.75 4.36 4.11 2kk8A15 GLN 69 HB2 -0.00 0.07 0.17 -0.04 2.15 2.35 2kk8A15 GLN 69 HB3 0.00 0.03 0.04 -0.04 2.02 2.06 2kk8A15 GLN 69 HG2 0.01 -0.07 0.06 -0.04 2.40 2.35 2kk8A15 GLN 69 HG3 0.00 -0.06 0.10 -0.04 2.39 2.40 2kk8A15 GLN 69 HE21 0.01 -0.02 0.03 -0.04 6.97 6.94 2kk8A15 GLN 69 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 2kk8A15 CYS 70 H -0.01 0.50 -0.11 -0.55 8.50 8.32 2kk8A15 CYS 70 HA -0.01 0.07 0.47 -0.75 4.58 4.35 2kk8A15 CYS 70 HB2 -0.04 0.03 -0.03 -0.04 2.97 2.88 2kk8A15 CYS 70 HB3 -0.02 -0.02 0.01 -0.04 2.97 2.89 2kk8A15 GLN 71 H 0.00 0.11 -0.78 -0.55 8.47 7.25 2kk8A15 GLN 71 HA 0.02 0.03 0.27 -0.75 4.36 3.93 2kk8A15 GLN 71 HB2 0.01 0.13 -0.00 -0.04 2.15 2.24 2kk8A15 GLN 71 HB3 0.02 -0.08 0.10 -0.04 2.02 2.02 2kk8A15 GLN 71 HG2 0.03 0.01 0.02 -0.04 2.40 2.42 2kk8A15 GLN 71 HG3 0.02 0.13 -0.24 -0.04 2.39 2.26 2kk8A15 GLN 71 HE21 0.01 0.09 -0.08 -0.04 6.97 6.95 2kk8A15 GLN 71 HE22 0.01 -0.07 -0.02 -0.04 7.69 7.58 2kk8A15 ILE 72 H -0.05 0.27 -0.05 -0.55 8.25 7.86 2kk8A15 ILE 72 HA -0.05 0.08 0.46 -0.75 4.18 3.92 2kk8A15 ILE 72 HB -0.19 -0.06 0.02 -0.04 1.89 1.62 2kk8A15 ILE 72 HG12 -0.09 0.06 -0.04 -0.04 1.49 1.37 2kk8A15 ILE 72 HG13 -0.16 -0.07 -0.06 -0.04 1.21 0.88 2kk8A15 ILE 72 HG23 -0.17 -0.00 -0.25 -0.04 0.93 0.47 2kk8A15 ILE 72 HD13 -0.06 0.03 -0.14 -0.04 0.88 0.66 2kk8A15 VAL 73 H -0.03 0.17 0.14 -0.55 8.24 7.97 2kk8A15 VAL 73 HA 0.00 0.22 0.81 -0.75 4.13 4.41 2kk8A15 VAL 73 HB 0.01 -0.09 0.04 -0.04 2.12 2.05 2kk8A15 VAL 73 HG13 0.02 0.07 -0.09 -0.04 0.97 0.93 2kk8A15 VAL 73 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 2kk8A15 PRO 74 HA -0.00 0.09 0.40 -0.51 4.44 4.42 2kk8A15 PRO 74 HB2 0.02 0.04 0.04 -0.04 2.28 2.34 2kk8A15 PRO 74 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 2kk8A15 PRO 74 HG2 0.03 0.03 0.05 -0.04 2.03 2.10 2kk8A15 PRO 74 HG3 0.05 0.06 0.08 -0.04 2.03 2.17 2kk8A15 PRO 74 HD2 0.03 0.09 0.22 -0.04 3.68 3.98 2kk8A15 PRO 74 HD3 0.02 0.20 0.17 -0.04 3.65 4.00 2kk8A15 THR 75 H 0.01 0.05 -0.44 -0.55 8.28 7.36 2kk8A15 THR 75 HA 0.01 0.13 0.48 -0.75 4.39 4.26 2kk8A15 THR 75 HB 0.01 0.02 0.20 -0.04 4.32 4.51 2kk8A15 THR 75 HG23 0.02 -0.00 0.01 -0.04 1.22 1.20 2kk8A15 SER 76 H 0.01 0.65 -0.44 -0.55 8.46 8.13 2kk8A15 SER 76 HA 0.01 0.12 0.58 -0.75 4.49 4.45 2kk8A15 SER 76 HB2 0.00 0.07 -0.29 -0.04 3.95 3.68 2kk8A15 SER 76 HB3 0.00 0.07 -0.13 -0.04 3.93 3.83 2kk8A15 ASP 77 H 0.02 0.13 0.11 -0.55 8.40 8.11 2kk8A15 ASP 77 HA 0.03 0.16 0.85 -0.75 4.63 4.92 2kk8A15 ASP 77 HB2 0.01 0.10 -0.14 -0.04 2.71 2.63 2kk8A15 ASP 77 HB3 0.01 -0.04 0.13 -0.04 2.70 2.77 2kk8A15 ILE 78 H 0.06 0.25 0.13 -0.55 8.25 8.13 2kk8A15 ILE 78 HA 0.04 0.40 1.01 -0.75 4.18 4.88 2kk8A15 ILE 78 HB 0.16 0.04 0.12 -0.04 1.89 2.16 2kk8A15 ILE 78 HG12 0.05 0.00 -0.18 -0.04 1.49 1.32 2kk8A15 ILE 78 HG13 0.08 -0.05 -0.18 -0.04 1.21 1.01 2kk8A15 ILE 78 HG23 0.12 -0.02 -0.28 -0.04 0.93 0.71 2kk8A15 ILE 78 HD13 0.12 0.00 -0.14 -0.04 0.88 0.83 2kk8A15 GLN 79 H 0.03 0.67 0.31 -0.55 8.47 8.94 2kk8A15 GLN 79 HA 0.01 0.11 1.04 -0.75 4.36 4.77 2kk8A15 GLN 79 HB2 0.01 -0.02 -0.02 -0.04 2.15 2.08 2kk8A15 GLN 79 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 2kk8A15 GLN 79 HG2 0.01 0.00 -0.21 -0.04 2.40 2.16 2kk8A15 GLN 79 HG3 0.01 0.07 0.07 -0.04 2.39 2.50 2kk8A15 GLN 79 HE21 0.00 0.03 -0.08 -0.04 6.97 6.87 2kk8A15 GLN 79 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 2kk8A15 LEU 80 H 0.01 0.84 0.18 -0.55 8.37 8.85 2kk8A15 LEU 80 HA 0.02 0.35 0.84 -0.75 4.35 4.81 2kk8A15 LEU 80 HB2 0.00 -0.10 0.07 -0.04 1.64 1.57 2kk8A15 LEU 80 HB3 0.01 0.03 -0.11 -0.04 1.64 1.52 2kk8A15 LEU 80 HG 0.01 -0.06 -0.35 -0.04 1.64 1.20 2kk8A15 LEU 80 HD13 -0.00 0.00 -0.17 -0.04 0.93 0.72 2kk8A15 LEU 80 HD23 0.03 0.03 -0.27 -0.04 0.89 0.64 2kk8A15 GLU 81 H 0.01 0.51 0.22 -0.55 8.60 8.80 2kk8A15 GLU 81 HA 0.01 0.07 0.85 -0.75 4.29 4.46 2kk8A15 GLU 81 HB2 0.01 0.02 0.04 -0.04 2.09 2.11 2kk8A15 GLU 81 HB3 0.01 -0.03 0.17 -0.04 1.99 2.10 2kk8A15 GLU 81 HG2 0.00 0.02 -0.30 -0.04 2.34 2.02 2kk8A15 GLU 81 HG3 0.00 0.01 -0.03 -0.04 2.34 2.28 2kk8A15 VAL 82 H 0.00 0.14 0.12 -0.55 8.24 7.96 2kk8A15 VAL 82 HA 0.01 0.31 0.69 -0.75 4.13 4.38 2kk8A15 VAL 82 HB 0.00 -0.04 -0.00 -0.04 2.12 2.04 2kk8A15 VAL 82 HG13 0.00 -0.01 0.10 -0.04 0.97 1.02 2kk8A15 VAL 82 HG23 0.00 0.02 -0.18 -0.04 0.95 0.75 2kk8A15 SER 83 H 0.00 0.45 0.31 -0.55 8.46 8.67 2kk8A15 SER 83 HA 0.00 0.06 0.69 -0.75 4.49 4.49 2kk8A15 SER 83 HB2 0.00 -0.05 0.15 -0.04 3.95 4.01 2kk8A15 SER 83 HB3 0.00 -0.02 0.04 -0.04 3.93 3.92 2kk8A15 SER 84 H 0.00 0.17 0.07 -0.55 8.46 8.16 2kk8A15 SER 84 HA 0.00 0.27 0.68 -0.75 4.49 4.69 2kk8A15 SER 84 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 2kk8A15 SER 84 HB3 0.00 0.02 0.05 -0.04 3.93 3.96