============================================================================= 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 26.390 20.693 0.149 -99.200 -91.000 HIS 4 0.900 20.812 14.856 -1.229 -99.200 -91.000 HIS 5 0.900 18.080 22.008 -2.983 -99.200 -91.000 HIS 6 0.900 15.913 17.731 3.137 -99.200 -91.000 HIS 7 0.900 11.692 18.633 -2.207 -99.200 -91.000 HIS 8 0.900 12.107 12.085 3.389 -99.200 -91.000 HIS 10 0.900 10.390 6.309 -4.089 -99.200 -91.000 PHE 13 1.000 1.529 1.377 1.211 -99.200 -91.000 PHE 23 1.000 6.400 -5.877 1.670 -99.200 -91.000 TYR 29 0.840 3.648 11.539 -0.782 -99.200 -91.000 HIS 45 0.900 2.137 -15.144 -4.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kk8A12 MET 1 HA -0.05 -0.02 0.15 -0.75 4.52 3.85 2kk8A12 MET 1 HB2 -0.02 -0.01 -0.03 -0.04 2.15 2.06 2kk8A12 MET 1 HB3 -0.03 -0.09 0.07 -0.04 2.03 1.93 2kk8A12 MET 1 HG2 -0.02 0.00 0.03 -0.04 2.63 2.60 2kk8A12 MET 1 HG3 -0.02 -0.01 0.02 -0.04 2.56 2.52 2kk8A12 MET 1 HE3 -0.03 -0.02 0.05 -0.04 2.10 2.05 2kk8A12 GLY 2 H -0.10 0.04 0.09 -0.55 8.43 7.92 2kk8A12 GLY 2 HA2 -0.11 -0.02 0.33 -0.51 4.01 3.69 2kk8A12 GLY 2 HA3 -0.03 0.11 0.62 -0.51 4.01 4.19 2kk8A12 HIS 3 H 0.05 0.20 0.22 -0.55 8.41 8.33 2kk8A12 HIS 3 HA 0.05 0.17 0.78 -0.75 4.63 4.87 2kk8A12 HIS 3 HB2 -0.07 -0.04 0.02 -0.04 3.26 3.12 2kk8A12 HIS 3 HB3 -0.11 0.06 0.03 -0.04 3.20 3.14 2kk8A12 HIS 3 HD2 0.01 -0.02 0.07 -0.04 6.97 6.98 2kk8A12 HIS 3 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.63 2kk8A12 HIS 4 H 0.18 0.13 0.14 -0.55 8.41 8.32 2kk8A12 HIS 4 HA 0.09 0.20 0.86 -0.75 4.63 5.03 2kk8A12 HIS 4 HB2 0.06 0.02 0.06 -0.04 3.26 3.36 2kk8A12 HIS 4 HB3 0.04 0.05 -0.02 -0.04 3.20 3.22 2kk8A12 HIS 4 HD2 0.05 0.01 0.04 -0.04 6.97 7.03 2kk8A12 HIS 4 HE1 0.03 -0.03 -0.10 -0.04 7.75 7.60 2kk8A12 HIS 5 H 0.27 0.17 0.16 -0.55 8.41 8.46 2kk8A12 HIS 5 HA -0.18 0.16 0.88 -0.75 4.63 4.74 2kk8A12 HIS 5 HB2 0.08 -0.01 0.10 -0.04 3.26 3.38 2kk8A12 HIS 5 HB3 -0.06 0.04 -0.02 -0.04 3.20 3.12 2kk8A12 HIS 5 HD2 0.04 0.02 0.00 -0.04 6.97 6.99 2kk8A12 HIS 5 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.65 2kk8A12 HIS 6 H -0.45 0.17 0.15 -0.55 8.41 7.73 2kk8A12 HIS 6 HA 0.02 0.11 0.61 -0.75 4.63 4.61 2kk8A12 HIS 6 HB2 -0.07 -0.01 -0.02 -0.04 3.26 3.13 2kk8A12 HIS 6 HB3 -0.10 0.04 0.01 -0.04 3.20 3.11 2kk8A12 HIS 6 HD2 0.01 -0.03 -0.06 -0.04 6.97 6.84 2kk8A12 HIS 6 HE1 -0.08 0.02 0.04 -0.04 7.75 7.68 2kk8A12 HIS 7 H 0.12 0.24 0.14 -0.55 8.41 8.36 2kk8A12 HIS 7 HA 0.14 0.12 0.63 -0.75 4.63 4.77 2kk8A12 HIS 7 HB2 0.04 0.00 0.06 -0.04 3.26 3.33 2kk8A12 HIS 7 HB3 0.04 -0.01 -0.06 -0.04 3.20 3.13 2kk8A12 HIS 7 HD2 0.02 0.03 -0.35 -0.04 6.97 6.62 2kk8A12 HIS 7 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 2kk8A12 HIS 8 H 0.34 0.21 0.02 -0.55 8.41 8.45 2kk8A12 HIS 8 HA 0.16 0.06 0.60 -0.75 4.63 4.70 2kk8A12 HIS 8 HB2 0.13 0.01 0.18 -0.04 3.26 3.55 2kk8A12 HIS 8 HB3 0.16 0.13 0.06 -0.04 3.20 3.50 2kk8A12 HIS 8 HD2 0.11 -0.01 -0.07 -0.04 6.97 6.97 2kk8A12 HIS 8 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 2kk8A12 SER 9 H 0.23 0.33 0.32 -0.55 8.46 8.79 2kk8A12 SER 9 HA 0.42 0.17 0.81 -0.75 4.49 5.14 2kk8A12 SER 9 HB2 0.31 0.06 0.11 -0.04 3.95 4.39 2kk8A12 SER 9 HB3 0.22 -0.17 0.14 -0.04 3.93 4.07 2kk8A12 HIS 10 H 0.35 0.03 0.10 -0.55 8.41 8.35 2kk8A12 HIS 10 HA 0.06 0.39 1.07 -0.75 4.63 5.39 2kk8A12 HIS 10 HB2 0.07 -0.04 0.13 -0.04 3.26 3.38 2kk8A12 HIS 10 HB3 0.06 0.04 -0.08 -0.04 3.20 3.18 2kk8A12 HIS 10 HD2 0.08 -0.16 -0.12 -0.04 6.97 6.72 2kk8A12 HIS 10 HE1 0.04 0.02 -0.06 -0.04 7.75 7.71 2kk8A12 MET 11 H 0.00 0.80 0.25 -0.55 8.47 8.98 2kk8A12 MET 11 HA 0.11 0.12 0.84 -0.75 4.52 4.84 2kk8A12 MET 11 HB2 -0.15 -0.02 -0.03 -0.04 2.15 1.91 2kk8A12 MET 11 HB3 0.01 0.06 -0.08 -0.04 2.03 1.97 2kk8A12 MET 11 HG2 0.15 -0.07 -0.68 -0.04 2.63 1.98 2kk8A12 MET 11 HG3 0.02 0.02 -0.15 -0.04 2.56 2.41 2kk8A12 MET 11 HE3 0.21 0.02 -0.04 -0.04 2.10 2.25 2kk8A12 LYS 12 H 0.07 0.16 0.09 -0.55 8.42 8.18 2kk8A12 LYS 12 HA 0.10 0.26 0.72 -0.75 4.32 4.65 2kk8A12 LYS 12 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 2kk8A12 LYS 12 HB3 -0.05 0.01 -0.21 -0.04 1.79 1.50 2kk8A12 LYS 12 HG2 -0.05 0.03 -0.42 -0.04 1.46 0.98 2kk8A12 LYS 12 HG3 0.03 -0.07 -0.12 -0.04 1.46 1.26 2kk8A12 LYS 12 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.56 2kk8A12 LYS 12 HD3 -0.09 0.02 -0.09 -0.04 1.68 1.47 2kk8A12 LYS 12 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.86 2kk8A12 LYS 12 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2kk8A12 PHE 13 H 0.25 0.72 0.31 -0.55 8.34 9.06 2kk8A12 PHE 13 HA -0.04 0.20 0.97 -0.75 4.62 5.00 2kk8A12 PHE 13 HB2 -0.03 0.05 -0.05 -0.04 3.15 3.08 2kk8A12 PHE 13 HB3 -0.05 0.01 -0.14 -0.04 3.06 2.83 2kk8A12 PHE 13 HD2 -0.03 0.11 0.01 -0.04 7.28 7.33 2kk8A12 PHE 13 HE2 -0.01 -0.04 -0.13 -0.04 7.38 7.16 2kk8A12 PHE 13 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.18 2kk8A12 LEU 14 H 0.01 0.23 0.12 -0.55 8.37 8.19 2kk8A12 LEU 14 HA -0.21 0.18 0.72 -0.75 4.35 4.29 2kk8A12 LEU 14 HB2 -0.07 -0.02 -0.01 -0.04 1.64 1.50 2kk8A12 LEU 14 HB3 -0.03 0.03 0.15 -0.04 1.64 1.76 2kk8A12 LEU 14 HG -0.03 -0.00 -0.44 -0.04 1.64 1.13 2kk8A12 LEU 14 HD13 -0.07 0.02 -0.31 -0.04 0.93 0.53 2kk8A12 LEU 14 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 2kk8A12 VAL 15 H -0.22 0.70 0.39 -0.55 8.24 8.56 2kk8A12 VAL 15 HA -0.00 0.16 0.79 -0.75 4.13 4.33 2kk8A12 VAL 15 HB 0.00 -0.01 -0.10 -0.04 2.12 1.97 2kk8A12 VAL 15 HG13 -0.16 0.01 -0.10 -0.04 0.97 0.68 2kk8A12 VAL 15 HG23 -0.05 0.05 0.21 -0.04 0.95 1.11 2kk8A12 GLU 16 H 0.02 0.50 0.22 -0.55 8.60 8.78 2kk8A12 GLU 16 HA 0.01 0.09 0.93 -0.75 4.29 4.57 2kk8A12 GLU 16 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 2kk8A12 GLU 16 HB3 0.01 0.04 0.24 -0.04 1.99 2.24 2kk8A12 GLU 16 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.25 2kk8A12 GLU 16 HG3 0.01 0.02 -0.29 -0.04 2.34 2.03 2kk8A12 ASN 17 H 0.01 0.21 -0.07 -0.55 8.53 8.14 2kk8A12 ASN 17 HA 0.02 0.18 0.86 -0.75 4.76 5.06 2kk8A12 ASN 17 HB2 0.01 0.03 -0.11 -0.04 2.88 2.77 2kk8A12 ASN 17 HB3 0.01 -0.04 -0.16 -0.04 2.79 2.56 2kk8A12 ASN 17 HD21 0.01 -0.14 -0.12 -0.04 7.03 6.73 2kk8A12 ASN 17 HD22 0.01 0.22 -0.15 -0.04 7.74 7.78 2kk8A12 LEU 18 H 0.01 0.67 0.27 -0.55 8.37 8.78 2kk8A12 LEU 18 HA 0.01 0.04 0.32 -0.75 4.35 3.96 2kk8A12 LEU 18 HB2 0.01 0.03 0.18 -0.04 1.64 1.82 2kk8A12 LEU 18 HB3 0.01 -0.07 0.19 -0.04 1.64 1.73 2kk8A12 LEU 18 HG 0.01 0.03 -0.11 -0.04 1.64 1.53 2kk8A12 LEU 18 HD13 0.01 -0.00 0.05 -0.04 0.93 0.95 2kk8A12 LEU 18 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 2kk8A12 ASN 19 H 0.01 0.08 -0.31 -0.55 8.53 7.76 2kk8A12 ASN 19 HA 0.01 0.20 0.86 -0.75 4.76 5.08 2kk8A12 ASN 19 HB2 0.01 -0.01 -0.11 -0.04 2.88 2.72 2kk8A12 ASN 19 HB3 0.01 -0.01 0.16 -0.04 2.79 2.91 2kk8A12 ASN 19 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 2kk8A12 ASN 19 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 2kk8A12 GLY 20 H 0.01 0.31 -0.08 -0.55 8.43 8.13 2kk8A12 GLY 20 HA2 0.01 0.09 0.27 -0.51 4.01 3.87 2kk8A12 GLY 20 HA3 0.01 0.03 0.50 -0.51 4.01 4.04 2kk8A12 SER 21 H 0.01 0.22 0.13 -0.55 8.46 8.26 2kk8A12 SER 21 HA 0.02 0.16 0.97 -0.75 4.49 4.89 2kk8A12 SER 21 HB2 0.01 0.00 0.00 -0.04 3.95 3.92 2kk8A12 SER 21 HB3 0.03 0.05 0.02 -0.04 3.93 4.00 2kk8A12 SER 22 H 0.03 0.13 0.16 -0.55 8.46 8.24 2kk8A12 SER 22 HA 0.03 0.28 0.79 -0.75 4.49 4.84 2kk8A12 SER 22 HB2 0.02 -0.02 0.10 -0.04 3.95 4.00 2kk8A12 SER 22 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 2kk8A12 PHE 23 H 0.05 0.45 0.32 -0.55 8.34 8.61 2kk8A12 PHE 23 HA -0.06 0.15 0.88 -0.75 4.62 4.83 2kk8A12 PHE 23 HB2 -0.06 0.10 -0.27 -0.04 3.15 2.88 2kk8A12 PHE 23 HB3 -0.11 -0.03 0.05 -0.04 3.06 2.93 2kk8A12 PHE 23 HD2 -0.09 0.00 -0.09 -0.04 7.28 7.06 2kk8A12 PHE 23 HE2 -0.04 -0.04 -0.06 -0.04 7.38 7.20 2kk8A12 PHE 23 HZ -0.03 -0.02 -0.04 -0.04 7.32 7.20 2kk8A12 GLU 24 H -0.66 0.20 0.06 -0.55 8.60 7.66 2kk8A12 GLU 24 HA -0.37 0.24 0.73 -0.75 4.29 4.13 2kk8A12 GLU 24 HB2 -0.35 0.00 0.14 -0.04 2.09 1.84 2kk8A12 GLU 24 HB3 -0.23 -0.00 -0.12 -0.04 1.99 1.60 2kk8A12 GLU 24 HG2 -0.14 0.01 -0.16 -0.04 2.34 2.01 2kk8A12 GLU 24 HG3 -0.17 -0.04 -0.16 -0.04 2.34 1.93 2kk8A12 LEU 25 H -0.58 0.59 0.20 -0.55 8.37 8.03 2kk8A12 LEU 25 HA -0.18 0.10 0.61 -0.75 4.35 4.13 2kk8A12 LEU 25 HB2 0.00 0.02 -0.01 -0.04 1.64 1.62 2kk8A12 LEU 25 HB3 -0.39 -0.01 0.06 -0.04 1.64 1.25 2kk8A12 LEU 25 HG 0.32 0.01 -0.02 -0.04 1.64 1.91 2kk8A12 LEU 25 HD13 0.15 -0.01 -0.11 -0.04 0.93 0.92 2kk8A12 LEU 25 HD23 0.22 -0.00 -0.27 -0.04 0.89 0.79 2kk8A12 GLU 26 H 0.03 0.18 0.13 -0.55 8.60 8.40 2kk8A12 GLU 26 HA 0.11 0.13 0.61 -0.75 4.29 4.38 2kk8A12 GLU 26 HB2 0.06 0.02 0.02 -0.04 2.09 2.15 2kk8A12 GLU 26 HB3 0.11 -0.01 0.15 -0.04 1.99 2.20 2kk8A12 GLU 26 HG2 0.19 0.05 -0.34 -0.04 2.34 2.20 2kk8A12 GLU 26 HG3 0.14 -0.04 -0.28 -0.04 2.34 2.12 2kk8A12 VAL 27 H 0.17 0.79 0.33 -0.55 8.24 8.98 2kk8A12 VAL 27 HA 0.02 0.13 0.80 -0.75 4.13 4.32 2kk8A12 VAL 27 HB 0.13 0.03 0.01 -0.04 2.12 2.25 2kk8A12 VAL 27 HG13 -0.37 0.07 -0.11 -0.04 0.97 0.52 2kk8A12 VAL 27 HG23 -0.18 0.01 0.08 -0.04 0.95 0.81 2kk8A12 ASP 28 H -0.16 0.15 0.24 -0.55 8.40 8.08 2kk8A12 ASP 28 HA -0.26 0.52 1.10 -0.75 4.63 5.24 2kk8A12 ASP 28 HB2 -0.54 0.11 -0.02 -0.04 2.71 2.21 2kk8A12 ASP 28 HB3 -0.16 -0.13 0.12 -0.04 2.70 2.49 2kk8A12 TYR 29 H 0.11 0.65 0.31 -0.55 8.29 8.80 2kk8A12 TYR 29 HA -0.06 0.05 0.49 -0.75 4.56 4.29 2kk8A12 TYR 29 HB2 -0.00 0.01 0.16 -0.04 3.06 3.18 2kk8A12 TYR 29 HB3 -0.02 -0.05 0.07 -0.04 2.98 2.94 2kk8A12 TYR 29 HD2 0.01 -0.05 0.05 -0.04 7.15 7.12 2kk8A12 TYR 29 HE2 0.03 0.08 -0.12 -0.04 6.85 6.80 2kk8A12 ARG 30 H 0.04 0.08 -0.25 -0.55 8.46 7.78 2kk8A12 ARG 30 HA 0.03 0.12 0.57 -0.75 4.34 4.31 2kk8A12 ARG 30 HB2 0.04 0.02 0.05 -0.04 1.90 1.97 2kk8A12 ARG 30 HB3 0.01 -0.00 0.01 -0.04 1.80 1.78 2kk8A12 ARG 30 HG2 0.01 -0.01 -0.03 -0.04 1.67 1.60 2kk8A12 ARG 30 HG3 0.02 0.02 0.08 -0.04 1.67 1.74 2kk8A12 ARG 30 HD2 0.03 0.00 -0.02 -0.04 3.22 3.19 2kk8A12 ARG 30 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 2kk8A12 ASP 31 H -0.06 0.20 -0.41 -0.55 8.40 7.59 2kk8A12 ASP 31 HA -0.02 0.05 0.49 -0.75 4.63 4.39 2kk8A12 ASP 31 HB2 -0.09 -0.14 0.25 -0.04 2.71 2.69 2kk8A12 ASP 31 HB3 -0.08 0.05 0.15 -0.04 2.70 2.77 2kk8A12 THR 32 H -0.01 0.12 0.25 -0.55 8.28 8.08 2kk8A12 THR 32 HA -0.02 0.12 0.59 -0.75 4.39 4.33 2kk8A12 THR 32 HB -0.01 -0.15 0.12 -0.04 4.32 4.25 2kk8A12 THR 32 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.10 2kk8A12 LEU 33 H -0.02 0.77 0.28 -0.55 8.37 8.86 2kk8A12 LEU 33 HA -0.03 0.02 0.36 -0.75 4.35 3.94 2kk8A12 LEU 33 HB2 -0.01 0.07 0.22 -0.04 1.64 1.88 2kk8A12 LEU 33 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.62 2kk8A12 LEU 33 HG -0.03 0.21 -0.05 -0.04 1.64 1.72 2kk8A12 LEU 33 HD13 -0.02 0.03 -0.02 -0.04 0.93 0.88 2kk8A12 LEU 33 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 2kk8A12 LEU 34 H -0.01 0.39 -0.07 -0.55 8.37 8.14 2kk8A12 LEU 34 HA 0.00 0.13 0.57 -0.75 4.35 4.30 2kk8A12 LEU 34 HB2 -0.00 0.03 0.02 -0.04 1.64 1.65 2kk8A12 LEU 34 HB3 -0.00 -0.02 0.01 -0.04 1.64 1.59 2kk8A12 LEU 34 HG 0.00 -0.01 -0.07 -0.04 1.64 1.52 2kk8A12 LEU 34 HD13 0.00 0.00 0.04 -0.04 0.93 0.94 2kk8A12 LEU 34 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 2kk8A12 VAL 35 H -0.00 0.19 -0.44 -0.55 8.24 7.44 2kk8A12 VAL 35 HA 0.00 0.12 0.48 -0.75 4.13 3.98 2kk8A12 VAL 35 HB -0.00 0.05 0.18 -0.04 2.12 2.30 2kk8A12 VAL 35 HG13 0.01 0.01 -0.02 -0.04 0.97 0.93 2kk8A12 VAL 35 HG23 -0.00 0.00 0.05 -0.04 0.95 0.95 2kk8A12 VAL 36 H 0.00 0.65 0.03 -0.55 8.24 8.37 2kk8A12 VAL 36 HA 0.05 0.06 0.49 -0.75 4.13 3.98 2kk8A12 VAL 36 HB 0.00 -0.01 0.03 -0.04 2.12 2.10 2kk8A12 VAL 36 HG13 0.01 0.02 -0.00 -0.04 0.97 0.96 2kk8A12 VAL 36 HG23 0.20 0.00 -0.05 -0.04 0.95 1.06 2kk8A12 LYS 37 H 0.02 0.34 -0.43 -0.55 8.42 7.80 2kk8A12 LYS 37 HA 0.03 0.04 0.39 -0.75 4.32 4.02 2kk8A12 LYS 37 HB2 0.01 0.16 0.11 -0.04 1.87 2.12 2kk8A12 LYS 37 HB3 0.01 -0.05 0.03 -0.04 1.79 1.73 2kk8A12 LYS 37 HG2 0.03 -0.05 0.04 -0.04 1.46 1.44 2kk8A12 LYS 37 HG3 0.02 0.24 0.12 -0.04 1.46 1.80 2kk8A12 LYS 37 HD2 0.01 -0.07 0.05 -0.04 1.69 1.64 2kk8A12 LYS 37 HD3 0.01 0.02 0.12 -0.04 1.68 1.79 2kk8A12 LYS 37 HE2 0.02 0.01 0.03 -0.04 2.99 3.00 2kk8A12 LYS 37 HE3 0.01 -0.09 -0.01 -0.04 2.99 2.86 2kk8A12 GLN 38 H 0.01 0.29 -0.44 -0.55 8.47 7.78 2kk8A12 GLN 38 HA -0.01 0.02 0.42 -0.75 4.36 4.05 2kk8A12 GLN 38 HB2 0.00 0.21 0.15 -0.04 2.15 2.47 2kk8A12 GLN 38 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 2kk8A12 GLN 38 HG2 0.00 0.24 0.25 -0.04 2.40 2.85 2kk8A12 GLN 38 HG3 0.00 -0.05 0.08 -0.04 2.39 2.38 2kk8A12 GLN 38 HE21 0.00 0.16 0.04 -0.04 6.97 7.13 2kk8A12 GLN 38 HE22 -0.00 -0.06 0.01 -0.04 7.69 7.60 2kk8A12 LYS 39 H 0.02 0.31 -0.36 -0.55 8.42 7.83 2kk8A12 LYS 39 HA -0.02 0.08 0.50 -0.75 4.32 4.13 2kk8A12 LYS 39 HB2 0.06 0.16 0.15 -0.04 1.87 2.20 2kk8A12 LYS 39 HB3 0.04 -0.03 0.03 -0.04 1.79 1.79 2kk8A12 LYS 39 HG2 0.02 -0.00 0.01 -0.04 1.46 1.45 2kk8A12 LYS 39 HG3 0.02 0.06 0.04 -0.04 1.46 1.54 2kk8A12 LYS 39 HD2 0.08 0.01 0.01 -0.04 1.69 1.74 2kk8A12 LYS 39 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.66 2kk8A12 LYS 39 HE2 0.08 0.03 0.07 -0.04 2.99 3.13 2kk8A12 LYS 39 HE3 0.06 -0.02 0.00 -0.04 2.99 2.99 2kk8A12 ILE 40 H 0.01 0.41 -0.11 -0.55 8.25 8.01 2kk8A12 ILE 40 HA -0.05 0.03 0.51 -0.75 4.18 3.92 2kk8A12 ILE 40 HB 0.02 0.10 0.11 -0.04 1.89 2.08 2kk8A12 ILE 40 HG12 0.06 -0.03 -0.03 -0.04 1.49 1.45 2kk8A12 ILE 40 HG13 0.08 0.25 0.01 -0.04 1.21 1.52 2kk8A12 ILE 40 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.81 2kk8A12 ILE 40 HD13 0.12 -0.02 -0.12 -0.04 0.88 0.82 2kk8A12 GLU 41 H -0.03 0.63 -0.16 -0.55 8.60 8.49 2kk8A12 GLU 41 HA -0.04 0.18 0.37 -0.75 4.29 4.04 2kk8A12 GLU 41 HB2 -0.02 0.00 0.06 -0.04 2.09 2.09 2kk8A12 GLU 41 HB3 -0.04 0.09 0.09 -0.04 1.99 2.09 2kk8A12 GLU 41 HG2 -0.04 0.03 -0.30 -0.04 2.34 1.99 2kk8A12 GLU 41 HG3 -0.02 0.03 -0.38 -0.04 2.34 1.93 2kk8A12 ARG 42 H -0.09 0.28 -0.39 -0.55 8.46 7.71 2kk8A12 ARG 42 HA -0.21 0.04 0.36 -0.75 4.34 3.78 2kk8A12 ARG 42 HB2 -0.08 0.05 0.14 -0.04 1.90 1.96 2kk8A12 ARG 42 HB3 -0.11 0.09 0.15 -0.04 1.80 1.88 2kk8A12 ARG 42 HG2 -0.14 0.02 -0.16 -0.04 1.67 1.35 2kk8A12 ARG 42 HG3 -0.11 -0.03 0.04 -0.04 1.67 1.53 2kk8A12 ARG 42 HD2 -0.05 -0.03 -0.01 -0.04 3.22 3.09 2kk8A12 ARG 42 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.12 2kk8A12 SER 43 H -0.19 0.33 -0.23 -0.55 8.46 7.83 2kk8A12 SER 43 HA -0.27 0.07 0.40 -0.75 4.49 3.94 2kk8A12 SER 43 HB2 -0.49 -0.02 -0.01 -0.04 3.95 3.39 2kk8A12 SER 43 HB3 -0.42 -0.03 0.07 -0.04 3.93 3.50 2kk8A12 GLN 44 H -0.14 0.59 0.10 -0.55 8.47 8.47 2kk8A12 GLN 44 HA -0.02 0.05 0.43 -0.75 4.36 4.07 2kk8A12 GLN 44 HB2 -0.04 0.14 0.11 -0.04 2.15 2.32 2kk8A12 GLN 44 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.01 2kk8A12 GLN 44 HG2 -0.07 -0.03 0.06 -0.04 2.40 2.32 2kk8A12 GLN 44 HG3 -0.01 -0.05 0.01 -0.04 2.39 2.30 2kk8A12 GLN 44 HE21 -0.11 -0.05 -0.20 -0.04 6.97 6.57 2kk8A12 GLN 44 HE22 -0.02 -0.08 0.01 -0.04 7.69 7.56 2kk8A12 HIS 45 H -0.18 0.22 -0.52 -0.55 8.41 7.39 2kk8A12 HIS 45 HA -0.03 0.20 0.26 -0.75 4.63 4.30 2kk8A12 HIS 45 HB2 -0.03 0.24 0.10 -0.04 3.26 3.53 2kk8A12 HIS 45 HB3 -0.02 -0.11 0.22 -0.04 3.20 3.24 2kk8A12 HIS 45 HD2 -0.05 0.09 -0.19 -0.04 6.97 6.78 2kk8A12 HIS 45 HE1 -0.03 -0.10 0.02 -0.04 7.75 7.60 2kk8A12 ILE 46 H -0.00 0.06 -0.30 -0.55 8.25 7.46 2kk8A12 ILE 46 HA 0.03 0.24 0.90 -0.75 4.18 4.59 2kk8A12 ILE 46 HB 0.01 0.03 -0.12 -0.04 1.89 1.77 2kk8A12 ILE 46 HG12 -0.00 -0.04 -0.10 -0.04 1.49 1.30 2kk8A12 ILE 46 HG13 0.00 -0.05 -0.15 -0.04 1.21 0.97 2kk8A12 ILE 46 HG23 0.02 0.04 -0.14 -0.04 0.93 0.81 2kk8A12 ILE 46 HD13 0.01 0.00 -0.14 -0.04 0.88 0.71 2kk8A12 PRO 47 HA 0.00 0.04 0.30 -0.51 4.44 4.28 2kk8A12 PRO 47 HB2 0.01 -0.10 -0.02 -0.04 2.28 2.12 2kk8A12 PRO 47 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 2kk8A12 PRO 47 HG2 0.01 0.07 0.05 -0.04 2.03 2.12 2kk8A12 PRO 47 HG3 0.01 0.08 0.05 -0.04 2.03 2.14 2kk8A12 PRO 47 HD2 0.01 0.11 0.15 -0.04 3.68 3.91 2kk8A12 PRO 47 HD3 0.02 0.37 0.23 -0.04 3.65 4.23 2kk8A12 VAL 48 H 0.00 0.16 0.15 -0.55 8.24 8.00 2kk8A12 VAL 48 HA 0.00 0.13 0.39 -0.75 4.13 3.90 2kk8A12 VAL 48 HB 0.00 -0.04 0.10 -0.04 2.12 2.15 2kk8A12 VAL 48 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 2kk8A12 VAL 48 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 2kk8A12 SER 49 H 0.00 0.05 -0.26 -0.55 8.46 7.70 2kk8A12 SER 49 HA 0.01 0.09 0.34 -0.75 4.49 4.18 2kk8A12 SER 49 HB2 0.00 0.05 -0.07 -0.04 3.95 3.90 2kk8A12 SER 49 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 2kk8A12 LYS 50 H 0.01 0.36 -0.64 -0.55 8.42 7.60 2kk8A12 LYS 50 HA 0.01 0.06 0.51 -0.75 4.32 4.14 2kk8A12 LYS 50 HB2 0.01 0.08 -0.04 -0.04 1.87 1.88 2kk8A12 LYS 50 HB3 0.01 0.04 0.08 -0.04 1.79 1.87 2kk8A12 LYS 50 HG2 0.01 -0.00 -0.46 -0.04 1.46 0.97 2kk8A12 LYS 50 HG3 0.01 -0.15 -0.22 -0.04 1.46 1.06 2kk8A12 LYS 50 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 2kk8A12 LYS 50 HD3 0.01 0.10 0.03 -0.04 1.68 1.77 2kk8A12 LYS 50 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2kk8A12 LYS 50 HE3 0.01 -0.05 0.04 -0.04 2.99 2.94 2kk8A12 GLN 51 H 0.01 0.30 -0.43 -0.55 8.47 7.80 2kk8A12 GLN 51 HA 0.01 0.13 0.66 -0.75 4.36 4.41 2kk8A12 GLN 51 HB2 0.01 0.09 0.18 -0.04 2.15 2.40 2kk8A12 GLN 51 HB3 0.02 -0.08 -0.07 -0.04 2.02 1.85 2kk8A12 GLN 51 HG2 0.01 -0.03 -0.19 -0.04 2.40 2.16 2kk8A12 GLN 51 HG3 0.01 0.29 -0.26 -0.04 2.39 2.39 2kk8A12 GLN 51 HE21 -0.00 0.49 -0.28 -0.04 6.97 7.14 2kk8A12 GLN 51 HE22 -0.00 0.10 0.01 -0.04 7.69 7.76 2kk8A12 THR 52 H 0.02 0.68 0.28 -0.55 8.28 8.70 2kk8A12 THR 52 HA 0.01 0.17 0.89 -0.75 4.39 4.70 2kk8A12 THR 52 HB 0.01 -0.09 0.21 -0.04 4.32 4.41 2kk8A12 THR 52 HG23 0.01 -0.01 -0.18 -0.04 1.22 1.01 2kk8A12 LEU 53 H 0.02 0.29 0.10 -0.55 8.37 8.23 2kk8A12 LEU 53 HA 0.04 0.13 0.64 -0.75 4.35 4.40 2kk8A12 LEU 53 HB2 0.01 -0.01 0.24 -0.04 1.64 1.84 2kk8A12 LEU 53 HB3 0.02 -0.01 0.03 -0.04 1.64 1.63 2kk8A12 LEU 53 HG 0.02 0.11 -0.05 -0.04 1.64 1.68 2kk8A12 LEU 53 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2kk8A12 LEU 53 HD23 0.06 0.00 -0.14 -0.04 0.89 0.77 2kk8A12 ILE 54 H 0.03 0.69 0.29 -0.55 8.25 8.72 2kk8A12 ILE 54 HA 0.02 0.28 0.87 -0.75 4.18 4.60 2kk8A12 ILE 54 HB 0.02 0.01 0.22 -0.04 1.89 2.11 2kk8A12 ILE 54 HG12 0.01 -0.02 -0.23 -0.04 1.49 1.21 2kk8A12 ILE 54 HG13 0.02 0.07 -0.26 -0.04 1.21 0.99 2kk8A12 ILE 54 HG23 0.01 -0.04 -0.33 -0.04 0.93 0.53 2kk8A12 ILE 54 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 2kk8A12 VAL 55 H 0.01 0.49 0.09 -0.55 8.24 8.28 2kk8A12 VAL 55 HA 0.03 0.28 1.14 -0.75 4.13 4.82 2kk8A12 VAL 55 HB -0.00 0.03 0.00 -0.04 2.12 2.11 2kk8A12 VAL 55 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 2kk8A12 VAL 55 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 2kk8A12 ASP 56 H 0.02 0.82 0.32 -0.55 8.40 9.00 2kk8A12 ASP 56 HA 0.01 -0.06 0.42 -0.75 4.63 4.24 2kk8A12 ASP 56 HB2 0.01 -0.02 -0.06 -0.04 2.71 2.60 2kk8A12 ASP 56 HB3 0.00 0.26 -0.07 -0.04 2.70 2.86 2kk8A12 GLY 57 H 0.01 0.10 -0.85 -0.55 8.43 7.14 2kk8A12 GLY 57 HA2 0.01 -0.01 0.15 -0.51 4.01 3.65 2kk8A12 GLY 57 HA3 0.01 0.17 0.72 -0.51 4.01 4.41 2kk8A12 ILE 58 H 0.01 0.49 -0.27 -0.55 8.25 7.93 2kk8A12 ILE 58 HA 0.01 0.13 0.89 -0.75 4.18 4.45 2kk8A12 ILE 58 HB 0.00 0.08 0.06 -0.04 1.89 1.99 2kk8A12 ILE 58 HG12 0.01 0.03 -0.30 -0.04 1.49 1.18 2kk8A12 ILE 58 HG13 0.00 -0.01 -0.06 -0.04 1.21 1.10 2kk8A12 ILE 58 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 2kk8A12 ILE 58 HD13 0.00 0.03 -0.10 -0.04 0.88 0.78 2kk8A12 VAL 59 H 0.01 0.14 0.12 -0.55 8.24 7.96 2kk8A12 VAL 59 HA 0.01 0.20 0.74 -0.75 4.13 4.32 2kk8A12 VAL 59 HB 0.01 -0.01 0.02 -0.04 2.12 2.10 2kk8A12 VAL 59 HG13 0.01 -0.01 0.05 -0.04 0.97 0.97 2kk8A12 VAL 59 HG23 0.01 0.01 -0.18 -0.04 0.95 0.75 2kk8A12 ILE 60 H 0.01 0.72 0.38 -0.55 8.25 8.81 2kk8A12 ILE 60 HA 0.00 0.04 0.68 -0.75 4.18 4.15 2kk8A12 ILE 60 HB 0.00 -0.01 0.17 -0.04 1.89 2.02 2kk8A12 ILE 60 HG12 0.00 0.14 0.10 -0.04 1.49 1.69 2kk8A12 ILE 60 HG13 -0.01 -0.05 0.00 -0.04 1.21 1.11 2kk8A12 ILE 60 HG23 -0.01 -0.04 -0.20 -0.04 0.93 0.64 2kk8A12 ILE 60 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.76 2kk8A12 LEU 61 H 0.00 0.07 0.20 -0.55 8.37 8.09 2kk8A12 LEU 61 HA 0.00 0.26 0.89 -0.75 4.35 4.75 2kk8A12 LEU 61 HB2 0.00 -0.03 0.09 -0.04 1.64 1.66 2kk8A12 LEU 61 HB3 0.00 -0.00 0.05 -0.04 1.64 1.65 2kk8A12 LEU 61 HG 0.00 0.11 -0.18 -0.04 1.64 1.53 2kk8A12 LEU 61 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 2kk8A12 LEU 61 HD23 0.00 0.04 -0.15 -0.04 0.89 0.75 2kk8A12 ARG 62 H -0.00 0.03 0.13 -0.55 8.46 8.07 2kk8A12 ARG 62 HA -0.00 0.11 0.69 -0.75 4.34 4.39 2kk8A12 ARG 62 HB2 -0.00 0.04 0.22 -0.04 1.90 2.12 2kk8A12 ARG 62 HB3 -0.00 -0.07 0.08 -0.04 1.80 1.77 2kk8A12 ARG 62 HG2 -0.00 -0.01 0.00 -0.04 1.67 1.62 2kk8A12 ARG 62 HG3 -0.00 0.07 0.05 -0.04 1.67 1.74 2kk8A12 ARG 62 HD2 -0.00 0.06 0.00 -0.04 3.22 3.24 2kk8A12 ARG 62 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 2kk8A12 GLU 63 H -0.00 0.37 0.21 -0.55 8.60 8.63 2kk8A12 GLU 63 HA -0.00 0.16 0.47 -0.75 4.29 4.16 2kk8A12 GLU 63 HB2 -0.00 0.02 0.03 -0.04 2.09 2.10 2kk8A12 GLU 63 HB3 -0.00 -0.07 -0.02 -0.04 1.99 1.87 2kk8A12 GLU 63 HG2 0.00 0.04 -0.13 -0.04 2.34 2.22 2kk8A12 GLU 63 HG3 0.00 0.14 -0.13 -0.04 2.34 2.31 2kk8A12 ASP 64 H -0.00 0.07 -0.19 -0.55 8.40 7.73 2kk8A12 ASP 64 HA -0.00 0.09 0.48 -0.75 4.63 4.45 2kk8A12 ASP 64 HB2 -0.00 0.01 0.08 -0.04 2.71 2.76 2kk8A12 ASP 64 HB3 -0.00 0.01 0.01 -0.04 2.70 2.68 2kk8A12 LEU 65 H -0.01 0.12 -0.53 -0.55 8.37 7.40 2kk8A12 LEU 65 HA -0.00 0.13 0.69 -0.75 4.35 4.42 2kk8A12 LEU 65 HB2 -0.01 0.12 0.03 -0.04 1.64 1.75 2kk8A12 LEU 65 HB3 -0.00 0.00 0.04 -0.04 1.64 1.63 2kk8A12 LEU 65 HG -0.00 -0.13 -0.06 -0.04 1.64 1.41 2kk8A12 LEU 65 HD13 -0.00 0.03 -0.03 -0.04 0.93 0.88 2kk8A12 LEU 65 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81 2kk8A12 THR 66 H -0.00 0.11 0.19 -0.55 8.28 8.03 2kk8A12 THR 66 HA -0.02 0.11 0.73 -0.75 4.39 4.46 2kk8A12 THR 66 HB 0.01 0.25 0.09 -0.04 4.32 4.62 2kk8A12 THR 66 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 2kk8A12 VAL 67 H -0.05 0.63 0.18 -0.55 8.24 8.46 2kk8A12 VAL 67 HA -0.09 0.05 0.45 -0.75 4.13 3.78 2kk8A12 VAL 67 HB -0.16 0.01 0.23 -0.04 2.12 2.16 2kk8A12 VAL 67 HG13 -0.36 -0.01 -0.09 -0.04 0.97 0.47 2kk8A12 VAL 67 HG23 -0.21 0.07 0.05 -0.04 0.95 0.82 2kk8A12 GLU 68 H 0.07 0.48 -0.02 -0.55 8.60 8.58 2kk8A12 GLU 68 HA 0.28 0.10 0.51 -0.75 4.29 4.43 2kk8A12 GLU 68 HB2 0.17 -0.03 0.09 -0.04 2.09 2.27 2kk8A12 GLU 68 HB3 0.06 -0.03 0.07 -0.04 1.99 2.05 2kk8A12 GLU 68 HG2 0.02 0.04 -0.21 -0.04 2.34 2.15 2kk8A12 GLU 68 HG3 -0.01 0.01 0.02 -0.04 2.34 2.33 2kk8A12 GLN 69 H 0.03 0.02 -0.23 -0.55 8.47 7.74 2kk8A12 GLN 69 HA 0.01 0.09 0.35 -0.75 4.36 4.06 2kk8A12 GLN 69 HB2 0.00 0.05 0.16 -0.04 2.15 2.32 2kk8A12 GLN 69 HB3 0.00 0.05 0.03 -0.04 2.02 2.07 2kk8A12 GLN 69 HG2 0.01 -0.05 0.12 -0.04 2.40 2.43 2kk8A12 GLN 69 HG3 0.00 -0.02 0.12 -0.04 2.39 2.45 2kk8A12 GLN 69 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 2kk8A12 GLN 69 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 2kk8A12 CYS 70 H 0.00 0.36 -0.31 -0.55 8.50 8.00 2kk8A12 CYS 70 HA -0.00 0.12 0.56 -0.75 4.58 4.50 2kk8A12 CYS 70 HB2 -0.02 -0.04 -0.02 -0.04 2.97 2.85 2kk8A12 CYS 70 HB3 -0.03 -0.01 -0.04 -0.04 2.97 2.85 2kk8A12 GLN 71 H 0.03 0.11 -0.55 -0.55 8.47 7.52 2kk8A12 GLN 71 HA 0.10 0.01 0.30 -0.75 4.36 4.02 2kk8A12 GLN 71 HB2 0.02 0.16 -0.06 -0.04 2.15 2.24 2kk8A12 GLN 71 HB3 0.04 -0.10 0.16 -0.04 2.02 2.09 2kk8A12 GLN 71 HG2 0.05 -0.04 0.04 -0.04 2.40 2.40 2kk8A12 GLN 71 HG3 0.03 0.14 -0.18 -0.04 2.39 2.34 2kk8A12 GLN 71 HE21 0.01 0.09 -0.08 -0.04 6.97 6.95 2kk8A12 GLN 71 HE22 0.01 -0.06 -0.02 -0.04 7.69 7.58 2kk8A12 ILE 72 H -0.03 0.36 -0.04 -0.55 8.25 7.98 2kk8A12 ILE 72 HA -0.04 0.11 0.54 -0.75 4.18 4.03 2kk8A12 ILE 72 HB -0.23 -0.05 0.10 -0.04 1.89 1.66 2kk8A12 ILE 72 HG12 -0.07 0.06 -0.13 -0.04 1.49 1.31 2kk8A12 ILE 72 HG13 -0.08 -0.02 -0.10 -0.04 1.21 0.97 2kk8A12 ILE 72 HG23 -0.18 -0.00 -0.21 -0.04 0.93 0.50 2kk8A12 ILE 72 HD13 -0.16 -0.02 -0.06 -0.04 0.88 0.60 2kk8A12 VAL 73 H -0.00 0.27 0.18 -0.55 8.24 8.14 2kk8A12 VAL 73 HA 0.02 0.19 0.64 -0.75 4.13 4.22 2kk8A12 VAL 73 HB 0.03 -0.06 0.03 -0.04 2.12 2.09 2kk8A12 VAL 73 HG13 0.05 0.06 -0.06 -0.04 0.97 0.99 2kk8A12 VAL 73 HG23 0.02 -0.00 0.03 -0.04 0.95 0.96 2kk8A12 PRO 74 HA 0.05 0.09 0.32 -0.51 4.44 4.40 2kk8A12 PRO 74 HB2 0.04 0.06 0.07 -0.04 2.28 2.40 2kk8A12 PRO 74 HB3 0.05 0.06 -0.01 -0.04 2.02 2.08 2kk8A12 PRO 74 HG2 0.03 0.03 -0.00 -0.04 2.03 2.04 2kk8A12 PRO 74 HG3 0.04 0.03 0.02 -0.04 2.03 2.08 2kk8A12 PRO 74 HD2 0.04 0.07 0.18 -0.04 3.68 3.93 2kk8A12 PRO 74 HD3 -0.00 0.22 0.15 -0.04 3.65 3.98 2kk8A12 THR 75 H 0.02 0.01 -0.68 -0.55 8.28 7.08 2kk8A12 THR 75 HA 0.02 0.21 0.78 -0.75 4.39 4.64 2kk8A12 THR 75 HB 0.01 -0.01 -0.01 -0.04 4.32 4.27 2kk8A12 THR 75 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 2kk8A12 SER 76 H 0.02 0.32 -0.28 -0.55 8.46 7.98 2kk8A12 SER 76 HA 0.02 0.15 0.79 -0.75 4.49 4.69 2kk8A12 SER 76 HB2 0.01 -0.05 0.08 -0.04 3.95 3.95 2kk8A12 SER 76 HB3 0.01 0.08 0.02 -0.04 3.93 4.00 2kk8A12 ASP 77 H 0.02 0.10 0.17 -0.55 8.40 8.14 2kk8A12 ASP 77 HA 0.03 0.18 0.67 -0.75 4.63 4.75 2kk8A12 ASP 77 HB2 0.02 0.06 0.05 -0.04 2.71 2.80 2kk8A12 ASP 77 HB3 0.02 -0.07 0.10 -0.04 2.70 2.71 2kk8A12 ILE 78 H 0.04 0.25 0.17 -0.55 8.25 8.17 2kk8A12 ILE 78 HA 0.05 0.22 1.09 -0.75 4.18 4.78 2kk8A12 ILE 78 HB 0.11 0.15 0.15 -0.04 1.89 2.26 2kk8A12 ILE 78 HG12 0.07 -0.05 -0.21 -0.04 1.49 1.26 2kk8A12 ILE 78 HG13 0.08 0.07 -0.53 -0.04 1.21 0.79 2kk8A12 ILE 78 HG23 0.17 -0.03 -0.24 -0.04 0.93 0.79 2kk8A12 ILE 78 HD13 0.24 0.00 -0.18 -0.04 0.88 0.90 2kk8A12 GLN 79 H 0.04 0.84 0.30 -0.55 8.47 9.10 2kk8A12 GLN 79 HA 0.03 0.26 1.03 -0.75 4.36 4.92 2kk8A12 GLN 79 HB2 0.02 -0.03 -0.03 -0.04 2.15 2.07 2kk8A12 GLN 79 HB3 0.02 -0.02 0.13 -0.04 2.02 2.11 2kk8A12 GLN 79 HG2 0.01 -0.04 -0.10 -0.04 2.40 2.24 2kk8A12 GLN 79 HG3 0.02 -0.02 -0.38 -0.04 2.39 1.97 2kk8A12 GLN 79 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.84 2kk8A12 GLN 79 HE22 0.01 0.01 -0.08 -0.04 7.69 7.60 2kk8A12 LEU 80 H 0.03 0.84 0.30 -0.55 8.37 8.99 2kk8A12 LEU 80 HA 0.03 0.30 1.04 -0.75 4.35 4.97 2kk8A12 LEU 80 HB2 0.02 -0.09 0.02 -0.04 1.64 1.56 2kk8A12 LEU 80 HB3 0.02 0.04 -0.06 -0.04 1.64 1.60 2kk8A12 LEU 80 HG 0.04 -0.04 -0.29 -0.04 1.64 1.31 2kk8A12 LEU 80 HD13 0.03 0.00 -0.15 -0.04 0.93 0.77 2kk8A12 LEU 80 HD23 0.06 0.03 -0.14 -0.04 0.89 0.80 2kk8A12 GLU 81 H 0.02 0.58 0.26 -0.55 8.60 8.91 2kk8A12 GLU 81 HA 0.01 0.09 0.91 -0.75 4.29 4.55 2kk8A12 GLU 81 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 2kk8A12 GLU 81 HB3 0.01 -0.01 -0.05 -0.04 1.99 1.91 2kk8A12 GLU 81 HG2 0.01 0.00 0.00 -0.04 2.34 2.31 2kk8A12 GLU 81 HG3 0.01 0.00 -0.05 -0.04 2.34 2.26 2kk8A12 VAL 82 H 0.01 0.12 0.15 -0.55 8.24 7.97 2kk8A12 VAL 82 HA 0.01 0.30 0.82 -0.75 4.13 4.50 2kk8A12 VAL 82 HB 0.01 -0.06 0.21 -0.04 2.12 2.24 2kk8A12 VAL 82 HG13 0.01 0.05 -0.03 -0.04 0.97 0.96 2kk8A12 VAL 82 HG23 0.01 0.00 -0.00 -0.04 0.95 0.92 2kk8A12 SER 83 H 0.01 0.72 0.30 -0.55 8.46 8.95 2kk8A12 SER 83 HA 0.01 0.08 0.64 -0.75 4.49 4.46 2kk8A12 SER 83 HB2 0.01 0.07 0.08 -0.04 3.95 4.06 2kk8A12 SER 83 HB3 0.01 -0.15 0.12 -0.04 3.93 3.87 2kk8A12 SER 84 H 0.01 0.07 0.04 -0.55 8.46 8.03 2kk8A12 SER 84 HA 0.00 0.22 0.54 -0.75 4.49 4.51 2kk8A12 SER 84 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 2kk8A12 SER 84 HB3 0.00 0.12 -0.12 -0.04 3.93 3.90