============================================================================= 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 16.192 24.588 -6.763 -99.200 -91.000 HIS 4 0.900 21.524 20.909 -7.261 -99.200 -91.000 HIS 5 0.900 17.807 22.349 -2.153 -99.200 -91.000 HIS 6 0.900 17.921 12.574 0.297 -99.200 -91.000 HIS 7 0.900 12.748 15.953 -4.562 -99.200 -91.000 HIS 8 0.900 10.948 10.876 3.771 -99.200 -91.000 HIS 10 0.900 11.910 6.037 0.695 -99.200 -91.000 PHE 13 1.000 1.052 1.784 1.464 -99.200 -91.000 PHE 23 1.000 5.815 -6.119 1.913 -99.200 -91.000 TYR 29 0.840 3.768 10.964 -0.724 -99.200 -91.000 HIS 45 0.900 2.793 -13.977 -3.186 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kk8A2 MET 1 HA 0.02 -0.01 0.20 -0.75 4.52 3.98 2kk8A2 MET 1 HB2 0.03 -0.01 0.03 -0.04 2.15 2.15 2kk8A2 MET 1 HB3 0.04 -0.09 -0.04 -0.04 2.03 1.90 2kk8A2 MET 1 HG2 0.06 0.13 -0.28 -0.04 2.63 2.50 2kk8A2 MET 1 HG3 0.04 -0.01 0.00 -0.04 2.56 2.54 2kk8A2 MET 1 HE3 0.06 0.00 -0.02 -0.04 2.10 2.10 2kk8A2 GLY 2 H 0.05 0.12 0.01 -0.55 8.43 8.06 2kk8A2 GLY 2 HA2 0.08 -0.07 0.37 -0.51 4.01 3.89 2kk8A2 GLY 2 HA3 0.06 0.16 0.63 -0.51 4.01 4.35 2kk8A2 HIS 3 H 0.16 0.10 0.07 -0.55 8.41 8.20 2kk8A2 HIS 3 HA -0.13 0.10 0.57 -0.75 4.63 4.42 2kk8A2 HIS 3 HB2 -0.04 -0.02 0.11 -0.04 3.26 3.28 2kk8A2 HIS 3 HB3 -0.04 -0.01 0.17 -0.04 3.20 3.28 2kk8A2 HIS 3 HD2 -0.04 -0.02 -0.08 -0.04 6.97 6.78 2kk8A2 HIS 3 HE1 -0.12 0.00 -0.03 -0.04 7.75 7.56 2kk8A2 HIS 4 H -0.32 0.22 0.16 -0.55 8.41 7.93 2kk8A2 HIS 4 HA -0.01 0.00 0.11 -0.75 4.63 3.98 2kk8A2 HIS 4 HB2 -0.04 -0.03 0.02 -0.04 3.26 3.17 2kk8A2 HIS 4 HB3 -0.05 0.08 0.09 -0.04 3.20 3.29 2kk8A2 HIS 4 HD2 -0.09 0.09 0.09 -0.04 6.97 7.01 2kk8A2 HIS 4 HE1 -0.09 -0.01 0.03 -0.04 7.75 7.63 2kk8A2 HIS 5 H 0.09 0.36 0.34 -0.55 8.41 8.66 2kk8A2 HIS 5 HA 0.06 0.06 0.33 -0.75 4.63 4.33 2kk8A2 HIS 5 HB2 -0.06 0.03 0.05 -0.04 3.26 3.24 2kk8A2 HIS 5 HB3 -0.02 0.01 0.02 -0.04 3.20 3.16 2kk8A2 HIS 5 HD2 0.00 -0.03 0.17 -0.04 6.97 7.07 2kk8A2 HIS 5 HE1 0.04 -0.04 -0.05 -0.04 7.75 7.66 2kk8A2 HIS 6 H 0.24 0.12 0.08 -0.55 8.41 8.31 2kk8A2 HIS 6 HA 0.14 -0.02 0.35 -0.75 4.63 4.35 2kk8A2 HIS 6 HB2 0.08 -0.02 0.13 -0.04 3.26 3.41 2kk8A2 HIS 6 HB3 0.06 -0.00 0.12 -0.04 3.20 3.33 2kk8A2 HIS 6 HD2 0.08 -0.03 0.02 -0.04 6.97 6.99 2kk8A2 HIS 6 HE1 0.14 -0.03 -0.01 -0.04 7.75 7.80 2kk8A2 HIS 7 H -0.02 0.08 0.27 -0.55 8.41 8.19 2kk8A2 HIS 7 HA 0.03 0.15 0.70 -0.75 4.63 4.75 2kk8A2 HIS 7 HB2 -0.07 0.03 0.15 -0.04 3.26 3.32 2kk8A2 HIS 7 HB3 0.00 -0.18 0.14 -0.04 3.20 3.12 2kk8A2 HIS 7 HD2 0.02 0.08 0.12 -0.04 6.97 7.14 2kk8A2 HIS 7 HE1 0.03 -0.03 0.02 -0.04 7.75 7.73 2kk8A2 HIS 8 H 0.19 0.17 0.12 -0.55 8.41 8.34 2kk8A2 HIS 8 HA 0.13 0.26 0.81 -0.75 4.63 5.08 2kk8A2 HIS 8 HB2 0.08 0.05 0.00 -0.04 3.26 3.36 2kk8A2 HIS 8 HB3 0.06 -0.02 0.12 -0.04 3.20 3.31 2kk8A2 HIS 8 HD2 0.14 0.03 0.04 -0.04 6.97 7.13 2kk8A2 HIS 8 HE1 -0.03 -0.01 0.07 -0.04 7.75 7.73 2kk8A2 SER 9 H 0.14 0.09 -0.33 -0.55 8.46 7.81 2kk8A2 SER 9 HA 0.17 0.05 0.40 -0.75 4.49 4.36 2kk8A2 SER 9 HB2 0.03 0.06 0.20 -0.04 3.95 4.20 2kk8A2 SER 9 HB3 0.09 -0.10 0.13 -0.04 3.93 4.02 2kk8A2 HIS 10 H -0.11 0.65 0.36 -0.55 8.41 8.76 2kk8A2 HIS 10 HA -0.12 -0.00 0.35 -0.75 4.63 4.11 2kk8A2 HIS 10 HB2 -0.07 -0.02 0.04 -0.04 3.26 3.17 2kk8A2 HIS 10 HB3 -0.07 0.24 0.20 -0.04 3.20 3.54 2kk8A2 HIS 10 HD2 -0.13 -0.06 -0.34 -0.04 6.97 6.41 2kk8A2 HIS 10 HE1 -0.01 0.00 -0.07 -0.04 7.75 7.63 2kk8A2 MET 11 H -0.17 0.87 0.31 -0.55 8.47 8.93 2kk8A2 MET 11 HA -0.28 0.19 1.02 -0.75 4.52 4.70 2kk8A2 MET 11 HB2 -0.43 -0.04 0.09 -0.04 2.15 1.73 2kk8A2 MET 11 HB3 -0.18 0.01 -0.03 -0.04 2.03 1.79 2kk8A2 MET 11 HG2 -0.20 -0.11 -0.28 -0.04 2.63 2.00 2kk8A2 MET 11 HG3 -0.22 0.03 -0.04 -0.04 2.56 2.30 2kk8A2 MET 11 HE3 0.25 -0.01 0.01 -0.04 2.10 2.31 2kk8A2 LYS 12 H -0.10 0.22 0.02 -0.55 8.42 8.00 2kk8A2 LYS 12 HA 0.07 0.33 0.61 -0.75 4.32 4.57 2kk8A2 LYS 12 HB2 -0.01 0.00 0.14 -0.04 1.87 1.96 2kk8A2 LYS 12 HB3 -0.03 0.02 -0.14 -0.04 1.79 1.60 2kk8A2 LYS 12 HG2 0.05 -0.02 -0.16 -0.04 1.46 1.28 2kk8A2 LYS 12 HG3 0.09 -0.02 -0.09 -0.04 1.46 1.39 2kk8A2 LYS 12 HD2 -0.02 0.04 -0.06 -0.04 1.69 1.61 2kk8A2 LYS 12 HD3 0.07 -0.00 -0.05 -0.04 1.68 1.65 2kk8A2 LYS 12 HE2 0.10 0.01 -0.02 -0.04 2.99 3.04 2kk8A2 LYS 12 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2kk8A2 PHE 13 H 0.46 0.52 0.11 -0.55 8.34 8.87 2kk8A2 PHE 13 HA -0.05 0.14 0.63 -0.75 4.62 4.59 2kk8A2 PHE 13 HB2 -0.03 0.00 -0.00 -0.04 3.15 3.08 2kk8A2 PHE 13 HB3 -0.07 -0.01 -0.03 -0.04 3.06 2.91 2kk8A2 PHE 13 HD2 -0.03 0.17 0.06 -0.04 7.28 7.44 2kk8A2 PHE 13 HE2 -0.00 -0.03 -0.11 -0.04 7.38 7.20 2kk8A2 PHE 13 HZ 0.00 -0.04 -0.09 -0.04 7.32 7.15 2kk8A2 LEU 14 H -0.01 0.19 0.14 -0.55 8.37 8.15 2kk8A2 LEU 14 HA -0.17 0.20 0.56 -0.75 4.35 4.19 2kk8A2 LEU 14 HB2 -0.05 0.03 0.03 -0.04 1.64 1.61 2kk8A2 LEU 14 HB3 -0.05 0.01 0.17 -0.04 1.64 1.73 2kk8A2 LEU 14 HG -0.06 -0.06 -0.34 -0.04 1.64 1.14 2kk8A2 LEU 14 HD13 -0.07 0.03 -0.43 -0.04 0.93 0.42 2kk8A2 LEU 14 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.77 2kk8A2 VAL 15 H -0.29 0.67 0.34 -0.55 8.24 8.40 2kk8A2 VAL 15 HA -0.22 0.20 0.97 -0.75 4.13 4.32 2kk8A2 VAL 15 HB -0.15 -0.05 -0.03 -0.04 2.12 1.85 2kk8A2 VAL 15 HG13 -0.77 -0.01 -0.13 -0.04 0.97 0.03 2kk8A2 VAL 15 HG23 -0.16 0.01 0.17 -0.04 0.95 0.92 2kk8A2 GLU 16 H -0.07 0.42 0.14 -0.55 8.60 8.54 2kk8A2 GLU 16 HA -0.01 0.12 0.85 -0.75 4.29 4.49 2kk8A2 GLU 16 HB2 -0.02 0.01 0.01 -0.04 2.09 2.05 2kk8A2 GLU 16 HB3 -0.02 0.02 0.18 -0.04 1.99 2.13 2kk8A2 GLU 16 HG2 -0.01 -0.02 -0.26 -0.04 2.34 2.00 2kk8A2 GLU 16 HG3 -0.00 -0.01 -0.16 -0.04 2.34 2.12 2kk8A2 ASN 17 H -0.00 0.68 0.25 -0.55 8.53 8.92 2kk8A2 ASN 17 HA -0.01 0.03 0.79 -0.75 4.76 4.82 2kk8A2 ASN 17 HB2 -0.01 0.04 0.09 -0.04 2.88 2.96 2kk8A2 ASN 17 HB3 -0.00 -0.15 0.28 -0.04 2.79 2.88 2kk8A2 ASN 17 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 2kk8A2 ASN 17 HD22 -0.00 0.12 -0.27 -0.04 7.74 7.55 2kk8A2 LEU 18 H -0.00 0.42 0.26 -0.55 8.37 8.50 2kk8A2 LEU 18 HA -0.00 0.09 0.21 -0.75 4.35 3.89 2kk8A2 LEU 18 HB2 -0.00 0.02 0.09 -0.04 1.64 1.71 2kk8A2 LEU 18 HB3 -0.00 0.00 0.08 -0.04 1.64 1.69 2kk8A2 LEU 18 HG -0.00 0.02 -0.00 -0.04 1.64 1.62 2kk8A2 LEU 18 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 2kk8A2 LEU 18 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2kk8A2 ASN 19 H -0.00 0.05 -0.29 -0.55 8.53 7.74 2kk8A2 ASN 19 HA -0.00 0.23 0.81 -0.75 4.76 5.05 2kk8A2 ASN 19 HB2 -0.00 -0.06 0.04 -0.04 2.88 2.82 2kk8A2 ASN 19 HB3 -0.00 0.06 0.16 -0.04 2.79 2.97 2kk8A2 ASN 19 HD21 -0.00 0.04 0.05 -0.04 7.03 7.07 2kk8A2 ASN 19 HD22 -0.00 -0.02 -0.00 -0.04 7.74 7.67 2kk8A2 GLY 20 H 0.00 0.37 -0.67 -0.55 8.43 7.59 2kk8A2 GLY 20 HA2 -0.00 0.20 0.77 -0.51 4.01 4.47 2kk8A2 GLY 20 HA3 0.00 -0.08 0.34 -0.51 4.01 3.75 2kk8A2 SER 21 H 0.01 0.13 0.27 -0.55 8.46 8.33 2kk8A2 SER 21 HA 0.02 0.16 0.73 -0.75 4.49 4.65 2kk8A2 SER 21 HB2 0.07 -0.01 -0.03 -0.04 3.95 3.94 2kk8A2 SER 21 HB3 0.03 0.13 -0.18 -0.04 3.93 3.87 2kk8A2 SER 22 H 0.03 0.19 0.09 -0.55 8.46 8.22 2kk8A2 SER 22 HA 0.01 0.09 0.78 -0.75 4.49 4.62 2kk8A2 SER 22 HB2 0.01 0.01 0.19 -0.04 3.95 4.12 2kk8A2 SER 22 HB3 -0.01 0.02 -0.00 -0.04 3.93 3.90 2kk8A2 PHE 23 H 0.10 0.64 0.18 -0.55 8.34 8.70 2kk8A2 PHE 23 HA -0.03 0.12 0.64 -0.75 4.62 4.59 2kk8A2 PHE 23 HB2 -0.03 0.01 -0.10 -0.04 3.15 2.99 2kk8A2 PHE 23 HB3 -0.07 0.00 0.08 -0.04 3.06 3.04 2kk8A2 PHE 23 HD2 -0.02 -0.03 -0.15 -0.04 7.28 7.03 2kk8A2 PHE 23 HE2 0.01 -0.05 -0.05 -0.04 7.38 7.24 2kk8A2 PHE 23 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 2kk8A2 GLU 24 H -0.58 0.18 0.10 -0.55 8.60 7.76 2kk8A2 GLU 24 HA -0.24 0.18 0.57 -0.75 4.29 4.04 2kk8A2 GLU 24 HB2 -0.18 0.02 0.01 -0.04 2.09 1.89 2kk8A2 GLU 24 HB3 -0.33 -0.03 0.16 -0.04 1.99 1.74 2kk8A2 GLU 24 HG2 -0.13 -0.09 -0.26 -0.04 2.34 1.82 2kk8A2 GLU 24 HG3 -0.09 0.19 -0.24 -0.04 2.34 2.16 2kk8A2 LEU 25 H -0.16 0.77 0.19 -0.55 8.37 8.62 2kk8A2 LEU 25 HA 0.01 0.09 0.56 -0.75 4.35 4.26 2kk8A2 LEU 25 HB2 0.15 0.05 0.01 -0.04 1.64 1.80 2kk8A2 LEU 25 HB3 0.40 -0.03 0.05 -0.04 1.64 2.02 2kk8A2 LEU 25 HG 0.46 0.02 -0.06 -0.04 1.64 2.02 2kk8A2 LEU 25 HD13 0.19 -0.02 -0.11 -0.04 0.93 0.96 2kk8A2 LEU 25 HD23 0.23 -0.01 -0.23 -0.04 0.89 0.84 2kk8A2 GLU 26 H 0.10 0.18 0.15 -0.55 8.60 8.48 2kk8A2 GLU 26 HA 0.07 0.09 0.50 -0.75 4.29 4.18 2kk8A2 GLU 26 HB2 0.05 0.04 0.06 -0.04 2.09 2.20 2kk8A2 GLU 26 HB3 0.06 -0.01 0.19 -0.04 1.99 2.19 2kk8A2 GLU 26 HG2 0.03 0.00 -0.05 -0.04 2.34 2.28 2kk8A2 GLU 26 HG3 0.05 -0.02 -0.29 -0.04 2.34 2.04 2kk8A2 VAL 27 H -0.03 0.69 0.35 -0.55 8.24 8.70 2kk8A2 VAL 27 HA -0.05 0.17 0.90 -0.75 4.13 4.40 2kk8A2 VAL 27 HB -0.24 -0.04 0.10 -0.04 2.12 1.89 2kk8A2 VAL 27 HG13 -0.00 0.00 -0.18 -0.04 0.97 0.75 2kk8A2 VAL 27 HG23 -0.64 0.05 0.01 -0.04 0.95 0.32 2kk8A2 ASP 28 H -0.10 0.16 0.17 -0.55 8.40 8.08 2kk8A2 ASP 28 HA -0.11 0.21 0.89 -0.75 4.63 4.86 2kk8A2 ASP 28 HB2 -0.02 0.14 -0.04 -0.04 2.71 2.74 2kk8A2 ASP 28 HB3 -0.03 -0.06 0.00 -0.04 2.70 2.57 2kk8A2 TYR 29 H 0.05 0.24 0.09 -0.55 8.29 8.12 2kk8A2 TYR 29 HA -0.06 0.13 0.49 -0.75 4.56 4.36 2kk8A2 TYR 29 HB2 -0.02 0.01 0.09 -0.04 3.06 3.10 2kk8A2 TYR 29 HB3 -0.02 -0.01 0.08 -0.04 2.98 2.98 2kk8A2 TYR 29 HD2 -0.04 -0.09 -0.16 -0.04 7.15 6.82 2kk8A2 TYR 29 HE2 -0.04 0.11 -0.10 -0.04 6.85 6.78 2kk8A2 ARG 30 H 0.04 0.04 -0.31 -0.55 8.46 7.68 2kk8A2 ARG 30 HA 0.03 0.15 0.67 -0.75 4.34 4.44 2kk8A2 ARG 30 HB2 0.01 -0.00 0.01 -0.04 1.90 1.88 2kk8A2 ARG 30 HB3 0.00 0.06 0.13 -0.04 1.80 1.95 2kk8A2 ARG 30 HG2 0.01 0.06 0.01 -0.04 1.67 1.71 2kk8A2 ARG 30 HG3 0.04 -0.11 -0.08 -0.04 1.67 1.48 2kk8A2 ARG 30 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 2kk8A2 ARG 30 HD3 -0.02 0.03 0.00 -0.04 3.22 3.20 2kk8A2 ASP 31 H -0.03 0.24 -0.52 -0.55 8.40 7.54 2kk8A2 ASP 31 HA -0.02 0.17 0.80 -0.75 4.63 4.83 2kk8A2 ASP 31 HB2 -0.08 0.22 0.18 -0.04 2.71 2.98 2kk8A2 ASP 31 HB3 -0.04 0.05 0.03 -0.04 2.70 2.70 2kk8A2 THR 32 H -0.01 0.15 0.19 -0.55 8.28 8.05 2kk8A2 THR 32 HA -0.01 0.17 0.90 -0.75 4.39 4.70 2kk8A2 THR 32 HB -0.00 -0.08 0.06 -0.04 4.32 4.25 2kk8A2 THR 32 HG23 0.00 0.03 -0.19 -0.04 1.22 1.03 2kk8A2 LEU 33 H -0.00 0.70 0.21 -0.55 8.37 8.73 2kk8A2 LEU 33 HA -0.00 0.02 0.41 -0.75 4.35 4.03 2kk8A2 LEU 33 HB2 0.00 0.14 0.16 -0.04 1.64 1.90 2kk8A2 LEU 33 HB3 0.01 -0.01 0.19 -0.04 1.64 1.78 2kk8A2 LEU 33 HG 0.02 -0.05 -0.03 -0.04 1.64 1.54 2kk8A2 LEU 33 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 2kk8A2 LEU 33 HD23 0.02 0.03 -0.21 -0.04 0.89 0.69 2kk8A2 LEU 34 H 0.00 0.50 0.03 -0.55 8.37 8.36 2kk8A2 LEU 34 HA 0.01 0.09 0.47 -0.75 4.35 4.17 2kk8A2 LEU 34 HB2 0.00 0.05 0.06 -0.04 1.64 1.72 2kk8A2 LEU 34 HB3 0.00 -0.03 0.01 -0.04 1.64 1.59 2kk8A2 LEU 34 HG 0.00 -0.01 -0.02 -0.04 1.64 1.57 2kk8A2 LEU 34 HD13 0.00 0.00 0.06 -0.04 0.93 0.95 2kk8A2 LEU 34 HD23 0.00 0.00 -0.04 -0.04 0.89 0.82 2kk8A2 VAL 35 H 0.00 0.24 -0.63 -0.55 8.24 7.31 2kk8A2 VAL 35 HA 0.00 0.15 0.61 -0.75 4.13 4.14 2kk8A2 VAL 35 HB -0.01 0.07 0.18 -0.04 2.12 2.32 2kk8A2 VAL 35 HG13 -0.00 0.01 0.01 -0.04 0.97 0.95 2kk8A2 VAL 35 HG23 -0.00 0.00 0.02 -0.04 0.95 0.93 2kk8A2 VAL 36 H 0.00 0.43 0.04 -0.55 8.24 8.16 2kk8A2 VAL 36 HA 0.03 0.06 0.47 -0.75 4.13 3.94 2kk8A2 VAL 36 HB -0.01 0.00 0.06 -0.04 2.12 2.13 2kk8A2 VAL 36 HG13 0.05 0.07 0.03 -0.04 0.97 1.08 2kk8A2 VAL 36 HG23 0.16 0.00 -0.02 -0.04 0.95 1.04 2kk8A2 LYS 37 H 0.02 0.40 -0.28 -0.55 8.42 8.01 2kk8A2 LYS 37 HA 0.03 0.06 0.44 -0.75 4.32 4.09 2kk8A2 LYS 37 HB2 0.01 0.14 0.08 -0.04 1.87 2.06 2kk8A2 LYS 37 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 2kk8A2 LYS 37 HG2 0.02 -0.02 0.05 -0.04 1.46 1.47 2kk8A2 LYS 37 HG3 0.02 0.15 0.08 -0.04 1.46 1.67 2kk8A2 LYS 37 HD2 0.01 -0.05 0.04 -0.04 1.69 1.64 2kk8A2 LYS 37 HD3 0.01 0.07 0.08 -0.04 1.68 1.80 2kk8A2 LYS 37 HE2 0.02 0.08 0.07 -0.04 2.99 3.11 2kk8A2 LYS 37 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.89 2kk8A2 GLN 38 H 0.01 0.24 -0.46 -0.55 8.47 7.71 2kk8A2 GLN 38 HA -0.01 0.04 0.41 -0.75 4.36 4.05 2kk8A2 GLN 38 HB2 0.00 0.19 0.16 -0.04 2.15 2.46 2kk8A2 GLN 38 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 2kk8A2 GLN 38 HG2 -0.00 -0.05 0.06 -0.04 2.40 2.36 2kk8A2 GLN 38 HG3 0.00 0.20 0.20 -0.04 2.39 2.75 2kk8A2 GLN 38 HE21 0.00 0.20 -0.01 -0.04 6.97 7.12 2kk8A2 GLN 38 HE22 -0.00 -0.06 -0.04 -0.04 7.69 7.55 2kk8A2 LYS 39 H 0.01 0.26 -0.36 -0.55 8.42 7.78 2kk8A2 LYS 39 HA -0.00 0.09 0.57 -0.75 4.32 4.23 2kk8A2 LYS 39 HB2 0.06 0.13 0.15 -0.04 1.87 2.18 2kk8A2 LYS 39 HB3 0.06 -0.02 0.05 -0.04 1.79 1.85 2kk8A2 LYS 39 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 2kk8A2 LYS 39 HG3 0.02 0.24 0.12 -0.04 1.46 1.80 2kk8A2 LYS 39 HD2 0.05 -0.04 0.05 -0.04 1.69 1.71 2kk8A2 LYS 39 HD3 0.05 0.10 0.02 -0.04 1.68 1.81 2kk8A2 LYS 39 HE2 0.00 -0.01 -0.30 -0.04 2.99 2.64 2kk8A2 LYS 39 HE3 -0.02 -0.10 -0.01 -0.04 2.99 2.82 2kk8A2 ILE 40 H 0.02 0.56 -0.07 -0.55 8.25 8.21 2kk8A2 ILE 40 HA -0.04 -0.01 0.42 -0.75 4.18 3.79 2kk8A2 ILE 40 HB 0.01 0.13 0.10 -0.04 1.89 2.09 2kk8A2 ILE 40 HG12 0.06 -0.04 -0.01 -0.04 1.49 1.45 2kk8A2 ILE 40 HG13 0.07 0.32 0.08 -0.04 1.21 1.65 2kk8A2 ILE 40 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.78 2kk8A2 ILE 40 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.76 2kk8A2 GLU 41 H -0.03 0.40 -0.36 -0.55 8.60 8.07 2kk8A2 GLU 41 HA -0.04 0.36 0.21 -0.75 4.29 4.06 2kk8A2 GLU 41 HB2 -0.02 0.03 0.09 -0.04 2.09 2.14 2kk8A2 GLU 41 HB3 -0.04 0.09 0.00 -0.04 1.99 2.01 2kk8A2 GLU 41 HG2 -0.03 0.04 -0.18 -0.04 2.34 2.13 2kk8A2 GLU 41 HG3 -0.02 0.02 -0.29 -0.04 2.34 2.02 2kk8A2 ARG 42 H -0.11 0.23 -0.61 -0.55 8.46 7.42 2kk8A2 ARG 42 HA -0.25 0.17 0.74 -0.75 4.34 4.24 2kk8A2 ARG 42 HB2 -0.09 -0.00 0.04 -0.04 1.90 1.80 2kk8A2 ARG 42 HB3 -0.11 0.09 0.14 -0.04 1.80 1.88 2kk8A2 ARG 42 HG2 -0.17 0.01 -0.19 -0.04 1.67 1.28 2kk8A2 ARG 42 HG3 -0.13 -0.01 0.04 -0.04 1.67 1.53 2kk8A2 ARG 42 HD2 -0.05 -0.01 0.00 -0.04 3.22 3.13 2kk8A2 ARG 42 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.10 2kk8A2 SER 43 H -0.20 0.38 0.07 -0.55 8.46 8.16 2kk8A2 SER 43 HA -0.40 0.09 0.39 -0.75 4.49 3.81 2kk8A2 SER 43 HB2 -0.92 -0.02 -0.02 -0.04 3.95 2.94 2kk8A2 SER 43 HB3 -0.32 -0.01 0.07 -0.04 3.93 3.64 2kk8A2 GLN 44 H -0.19 0.51 0.11 -0.55 8.47 8.34 2kk8A2 GLN 44 HA -0.06 0.15 0.75 -0.75 4.36 4.45 2kk8A2 GLN 44 HB2 -0.06 0.11 0.07 -0.04 2.15 2.23 2kk8A2 GLN 44 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.98 2kk8A2 GLN 44 HG2 -0.11 -0.05 -0.03 -0.04 2.40 2.18 2kk8A2 GLN 44 HG3 -0.03 -0.05 0.02 -0.04 2.39 2.28 2kk8A2 GLN 44 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 2kk8A2 GLN 44 HE22 0.03 -0.04 0.04 -0.04 7.69 7.69 2kk8A2 HIS 45 H -0.23 0.06 -0.66 -0.55 8.41 7.03 2kk8A2 HIS 45 HA -0.04 0.33 0.20 -0.75 4.63 4.36 2kk8A2 HIS 45 HB2 -0.05 0.20 -0.13 -0.04 3.26 3.24 2kk8A2 HIS 45 HB3 -0.03 -0.09 0.13 -0.04 3.20 3.17 2kk8A2 HIS 45 HD2 -0.09 0.03 -0.36 -0.04 6.97 6.51 2kk8A2 HIS 45 HE1 -0.04 -0.10 0.01 -0.04 7.75 7.58 2kk8A2 ILE 46 H -0.01 0.00 -0.63 -0.55 8.25 7.06 2kk8A2 ILE 46 HA 0.02 0.22 0.74 -0.75 4.18 4.40 2kk8A2 ILE 46 HB 0.00 0.02 -0.18 -0.04 1.89 1.70 2kk8A2 ILE 46 HG12 -0.01 -0.02 -0.21 -0.04 1.49 1.20 2kk8A2 ILE 46 HG13 -0.01 -0.05 -0.24 -0.04 1.21 0.87 2kk8A2 ILE 46 HG23 0.01 0.05 -0.17 -0.04 0.93 0.78 2kk8A2 ILE 46 HD13 -0.00 -0.02 -0.20 -0.04 0.88 0.62 2kk8A2 PRO 47 HA -0.00 0.05 0.35 -0.51 4.44 4.33 2kk8A2 PRO 47 HB2 0.00 -0.08 -0.02 -0.04 2.28 2.14 2kk8A2 PRO 47 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2kk8A2 PRO 47 HG2 0.00 0.07 0.06 -0.04 2.03 2.12 2kk8A2 PRO 47 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 2kk8A2 PRO 47 HD2 0.01 0.08 0.15 -0.04 3.68 3.88 2kk8A2 PRO 47 HD3 0.01 0.37 0.28 -0.04 3.65 4.28 2kk8A2 VAL 48 H -0.00 0.18 0.15 -0.55 8.24 8.02 2kk8A2 VAL 48 HA 0.00 0.12 0.38 -0.75 4.13 3.87 2kk8A2 VAL 48 HB 0.00 -0.03 0.10 -0.04 2.12 2.16 2kk8A2 VAL 48 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 2kk8A2 VAL 48 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.85 2kk8A2 SER 49 H 0.00 0.07 -0.29 -0.55 8.46 7.69 2kk8A2 SER 49 HA 0.00 0.10 0.31 -0.75 4.49 4.15 2kk8A2 SER 49 HB2 0.00 0.05 -0.04 -0.04 3.95 3.92 2kk8A2 SER 49 HB3 0.00 0.03 0.10 -0.04 3.93 4.02 2kk8A2 LYS 50 H 0.00 0.44 -0.75 -0.55 8.42 7.56 2kk8A2 LYS 50 HA 0.00 0.18 0.87 -0.75 4.32 4.62 2kk8A2 LYS 50 HB2 0.00 0.10 -0.01 -0.04 1.87 1.92 2kk8A2 LYS 50 HB3 0.00 -0.10 0.13 -0.04 1.79 1.78 2kk8A2 LYS 50 HG2 0.00 0.15 0.03 -0.04 1.46 1.60 2kk8A2 LYS 50 HG3 0.00 -0.17 -0.27 -0.04 1.46 0.99 2kk8A2 LYS 50 HD2 0.00 -0.08 0.01 -0.04 1.69 1.57 2kk8A2 LYS 50 HD3 0.00 0.06 0.01 -0.04 1.68 1.71 2kk8A2 LYS 50 HE2 0.00 -0.11 -0.03 -0.04 2.99 2.81 2kk8A2 LYS 50 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 2kk8A2 GLN 51 H 0.01 0.36 -0.21 -0.55 8.47 8.08 2kk8A2 GLN 51 HA 0.01 0.08 0.50 -0.75 4.36 4.19 2kk8A2 GLN 51 HB2 0.01 0.10 0.20 -0.04 2.15 2.42 2kk8A2 GLN 51 HB3 0.01 -0.09 -0.08 -0.04 2.02 1.83 2kk8A2 GLN 51 HG2 0.00 -0.04 -0.23 -0.04 2.40 2.09 2kk8A2 GLN 51 HG3 0.00 0.27 -0.28 -0.04 2.39 2.34 2kk8A2 GLN 51 HE21 -0.01 0.40 -0.40 -0.04 6.97 6.92 2kk8A2 GLN 51 HE22 -0.01 0.31 0.05 -0.04 7.69 8.00 2kk8A2 THR 52 H 0.01 0.57 0.21 -0.55 8.28 8.52 2kk8A2 THR 52 HA 0.01 0.12 0.76 -0.75 4.39 4.52 2kk8A2 THR 52 HB 0.01 -0.09 0.33 -0.04 4.32 4.53 2kk8A2 THR 52 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 2kk8A2 LEU 53 H 0.02 0.33 0.02 -0.55 8.37 8.19 2kk8A2 LEU 53 HA 0.03 0.08 0.40 -0.75 4.35 4.11 2kk8A2 LEU 53 HB2 0.03 0.02 0.23 -0.04 1.64 1.88 2kk8A2 LEU 53 HB3 0.05 -0.01 0.00 -0.04 1.64 1.64 2kk8A2 LEU 53 HG 0.03 0.17 -0.05 -0.04 1.64 1.75 2kk8A2 LEU 53 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 2kk8A2 LEU 53 HD23 0.05 -0.01 -0.19 -0.04 0.89 0.69 2kk8A2 ILE 54 H 0.02 0.45 0.16 -0.55 8.25 8.33 2kk8A2 ILE 54 HA 0.02 0.13 0.51 -0.75 4.18 4.08 2kk8A2 ILE 54 HB 0.01 0.21 0.19 -0.04 1.89 2.25 2kk8A2 ILE 54 HG12 0.01 -0.08 -0.24 -0.04 1.49 1.13 2kk8A2 ILE 54 HG13 0.01 0.09 -0.16 -0.04 1.21 1.11 2kk8A2 ILE 54 HG23 0.01 -0.02 -0.46 -0.04 0.93 0.42 2kk8A2 ILE 54 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2kk8A2 VAL 55 H 0.03 0.66 0.23 -0.55 8.24 8.61 2kk8A2 VAL 55 HA 0.04 0.17 0.87 -0.75 4.13 4.46 2kk8A2 VAL 55 HB 0.04 0.02 0.14 -0.04 2.12 2.28 2kk8A2 VAL 55 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.86 2kk8A2 VAL 55 HG23 0.07 0.01 -0.18 -0.04 0.95 0.80 2kk8A2 ASP 56 H 0.03 0.42 0.01 -0.55 8.40 8.31 2kk8A2 ASP 56 HA 0.02 -0.07 0.48 -0.75 4.63 4.31 2kk8A2 ASP 56 HB2 0.02 0.19 0.32 -0.04 2.71 3.20 2kk8A2 ASP 56 HB3 0.02 0.03 0.10 -0.04 2.70 2.80 2kk8A2 GLY 57 H 0.02 0.35 0.26 -0.55 8.43 8.51 2kk8A2 GLY 57 HA2 0.01 0.10 0.26 -0.51 4.01 3.88 2kk8A2 GLY 57 HA3 0.01 0.03 0.36 -0.51 4.01 3.90 2kk8A2 ILE 58 H 0.02 0.40 0.11 -0.55 8.25 8.23 2kk8A2 ILE 58 HA 0.01 0.17 0.93 -0.75 4.18 4.54 2kk8A2 ILE 58 HB 0.02 0.02 0.11 -0.04 1.89 2.00 2kk8A2 ILE 58 HG12 0.01 -0.12 -0.35 -0.04 1.49 1.00 2kk8A2 ILE 58 HG13 0.01 0.00 -0.04 -0.04 1.21 1.14 2kk8A2 ILE 58 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 2kk8A2 ILE 58 HD13 0.01 0.06 0.01 -0.04 0.88 0.92 2kk8A2 VAL 59 H 0.01 0.16 0.10 -0.55 8.24 7.96 2kk8A2 VAL 59 HA 0.02 0.31 0.64 -0.75 4.13 4.34 2kk8A2 VAL 59 HB 0.01 0.00 -0.08 -0.04 2.12 2.01 2kk8A2 VAL 59 HG13 0.01 -0.01 0.03 -0.04 0.97 0.96 2kk8A2 VAL 59 HG23 0.01 -0.01 -0.26 -0.04 0.95 0.65 2kk8A2 ILE 60 H 0.02 0.71 0.34 -0.55 8.25 8.78 2kk8A2 ILE 60 HA 0.02 0.03 0.62 -0.75 4.18 4.09 2kk8A2 ILE 60 HB 0.03 -0.00 0.16 -0.04 1.89 2.04 2kk8A2 ILE 60 HG12 0.03 0.13 0.17 -0.04 1.49 1.78 2kk8A2 ILE 60 HG13 0.03 -0.03 0.03 -0.04 1.21 1.20 2kk8A2 ILE 60 HG23 0.02 -0.03 -0.07 -0.04 0.93 0.81 2kk8A2 ILE 60 HD13 0.02 0.00 -0.06 -0.04 0.88 0.81 2kk8A2 LEU 61 H 0.01 0.19 0.22 -0.55 8.37 8.25 2kk8A2 LEU 61 HA 0.01 0.21 0.65 -0.75 4.35 4.47 2kk8A2 LEU 61 HB2 0.01 -0.01 0.06 -0.04 1.64 1.66 2kk8A2 LEU 61 HB3 0.01 -0.00 0.11 -0.04 1.64 1.71 2kk8A2 LEU 61 HG 0.01 0.17 -0.06 -0.04 1.64 1.72 2kk8A2 LEU 61 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 2kk8A2 LEU 61 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 2kk8A2 ARG 62 H 0.01 0.06 -0.08 -0.55 8.46 7.90 2kk8A2 ARG 62 HA 0.01 0.13 0.70 -0.75 4.34 4.42 2kk8A2 ARG 62 HB2 0.01 0.03 0.19 -0.04 1.90 2.09 2kk8A2 ARG 62 HB3 0.01 -0.01 0.07 -0.04 1.80 1.83 2kk8A2 ARG 62 HG2 0.01 -0.06 0.07 -0.04 1.67 1.65 2kk8A2 ARG 62 HG3 0.01 0.07 0.03 -0.04 1.67 1.74 2kk8A2 ARG 62 HD2 0.01 0.01 -0.00 -0.04 3.22 3.19 2kk8A2 ARG 62 HD3 0.01 0.01 -0.17 -0.04 3.22 3.03 2kk8A2 GLU 63 H 0.01 0.44 0.14 -0.55 8.60 8.64 2kk8A2 GLU 63 HA 0.01 0.11 0.28 -0.75 4.29 3.94 2kk8A2 GLU 63 HB2 0.01 0.04 0.05 -0.04 2.09 2.15 2kk8A2 GLU 63 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 2kk8A2 GLU 63 HG2 0.01 0.04 -0.09 -0.04 2.34 2.26 2kk8A2 GLU 63 HG3 0.01 0.18 -0.09 -0.04 2.34 2.40 2kk8A2 ASP 64 H 0.01 0.10 -0.30 -0.55 8.40 7.66 2kk8A2 ASP 64 HA 0.00 0.12 0.56 -0.75 4.63 4.56 2kk8A2 ASP 64 HB2 0.00 0.04 0.14 -0.04 2.71 2.85 2kk8A2 ASP 64 HB3 0.00 0.02 0.04 -0.04 2.70 2.72 2kk8A2 LEU 65 H 0.01 0.22 -0.55 -0.55 8.37 7.50 2kk8A2 LEU 65 HA 0.01 0.13 0.75 -0.75 4.35 4.48 2kk8A2 LEU 65 HB2 0.01 0.10 0.10 -0.04 1.64 1.81 2kk8A2 LEU 65 HB3 0.01 0.07 -0.04 -0.04 1.64 1.64 2kk8A2 LEU 65 HG 0.01 -0.12 -0.05 -0.04 1.64 1.44 2kk8A2 LEU 65 HD13 0.01 0.02 0.00 -0.04 0.93 0.92 2kk8A2 LEU 65 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 2kk8A2 THR 66 H 0.01 0.18 0.18 -0.55 8.28 8.10 2kk8A2 THR 66 HA 0.00 0.10 0.69 -0.75 4.39 4.43 2kk8A2 THR 66 HB 0.02 -0.22 0.12 -0.04 4.32 4.20 2kk8A2 THR 66 HG23 0.02 0.04 -0.07 -0.04 1.22 1.17 2kk8A2 VAL 67 H -0.01 0.93 0.34 -0.55 8.24 8.95 2kk8A2 VAL 67 HA -0.02 0.03 0.34 -0.75 4.13 3.73 2kk8A2 VAL 67 HB -0.07 -0.02 0.24 -0.04 2.12 2.23 2kk8A2 VAL 67 HG13 -0.27 -0.01 -0.12 -0.04 0.97 0.53 2kk8A2 VAL 67 HG23 -0.14 0.05 -0.06 -0.04 0.95 0.77 2kk8A2 GLU 68 H 0.11 0.47 0.01 -0.55 8.60 8.64 2kk8A2 GLU 68 HA 0.23 0.09 0.50 -0.75 4.29 4.35 2kk8A2 GLU 68 HB2 0.15 0.09 0.13 -0.04 2.09 2.42 2kk8A2 GLU 68 HB3 0.04 -0.02 0.05 -0.04 1.99 2.02 2kk8A2 GLU 68 HG2 -0.05 0.04 -0.07 -0.04 2.34 2.22 2kk8A2 GLU 68 HG3 -0.21 -0.01 0.05 -0.04 2.34 2.13 2kk8A2 GLN 69 H 0.04 0.03 -0.21 -0.55 8.47 7.79 2kk8A2 GLN 69 HA 0.01 0.09 0.37 -0.75 4.36 4.08 2kk8A2 GLN 69 HB2 0.02 -0.04 0.17 -0.04 2.15 2.26 2kk8A2 GLN 69 HB3 0.01 0.04 0.04 -0.04 2.02 2.07 2kk8A2 GLN 69 HG2 0.01 0.05 0.04 -0.04 2.40 2.47 2kk8A2 GLN 69 HG3 0.01 -0.06 0.08 -0.04 2.39 2.39 2kk8A2 GLN 69 HE21 0.01 -0.10 0.11 -0.04 6.97 6.95 2kk8A2 GLN 69 HE22 0.01 0.07 0.07 -0.04 7.69 7.80 2kk8A2 CYS 70 H 0.03 0.51 -0.27 -0.55 8.50 8.22 2kk8A2 CYS 70 HA 0.02 0.10 0.53 -0.75 4.58 4.47 2kk8A2 CYS 70 HB2 0.02 -0.06 -0.04 -0.04 2.97 2.84 2kk8A2 CYS 70 HB3 0.02 -0.00 -0.03 -0.04 2.97 2.92 2kk8A2 GLN 71 H 0.06 0.16 -0.57 -0.55 8.47 7.57 2kk8A2 GLN 71 HA 0.08 0.03 0.29 -0.75 4.36 4.00 2kk8A2 GLN 71 HB2 0.02 0.18 -0.12 -0.04 2.15 2.19 2kk8A2 GLN 71 HB3 0.02 -0.09 0.19 -0.04 2.02 2.10 2kk8A2 GLN 71 HG2 0.00 0.15 -0.15 -0.04 2.40 2.36 2kk8A2 GLN 71 HG3 -0.00 -0.06 -0.05 -0.04 2.39 2.24 2kk8A2 GLN 71 HE21 -0.03 0.70 0.21 -0.04 6.97 7.81 2kk8A2 GLN 71 HE22 -0.14 -0.14 0.04 -0.04 7.69 7.40 2kk8A2 ILE 72 H 0.09 0.36 -0.08 -0.55 8.25 8.08 2kk8A2 ILE 72 HA 0.04 0.04 0.36 -0.75 4.18 3.87 2kk8A2 ILE 72 HB -0.09 -0.05 0.08 -0.04 1.89 1.79 2kk8A2 ILE 72 HG12 0.02 0.04 -0.09 -0.04 1.49 1.42 2kk8A2 ILE 72 HG13 0.01 0.01 -0.05 -0.04 1.21 1.15 2kk8A2 ILE 72 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.64 2kk8A2 ILE 72 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.72 2kk8A2 VAL 73 H 0.06 0.17 0.25 -0.55 8.24 8.16 2kk8A2 VAL 73 HA 0.09 0.23 0.83 -0.75 4.13 4.53 2kk8A2 VAL 73 HB 0.06 -0.01 -0.00 -0.04 2.12 2.13 2kk8A2 VAL 73 HG13 0.07 0.07 -0.06 -0.04 0.97 1.01 2kk8A2 VAL 73 HG23 0.05 -0.02 0.12 -0.04 0.95 1.05 2kk8A2 PRO 74 HA 0.16 0.08 0.35 -0.51 4.44 4.52 2kk8A2 PRO 74 HB2 0.07 0.07 0.17 -0.04 2.28 2.55 2kk8A2 PRO 74 HB3 0.16 -0.06 0.08 -0.04 2.02 2.16 2kk8A2 PRO 74 HG2 0.02 0.05 0.02 -0.04 2.03 2.08 2kk8A2 PRO 74 HG3 -0.05 0.04 -0.01 -0.04 2.03 1.97 2kk8A2 PRO 74 HD2 0.07 0.12 0.08 -0.04 3.68 3.91 2kk8A2 PRO 74 HD3 0.06 0.25 0.26 -0.04 3.65 4.18 2kk8A2 THR 75 H 0.06 0.40 -0.53 -0.55 8.28 7.67 2kk8A2 THR 75 HA 0.04 0.23 0.90 -0.75 4.39 4.80 2kk8A2 THR 75 HB 0.04 -0.01 -0.19 -0.04 4.32 4.12 2kk8A2 THR 75 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.04 2kk8A2 SER 76 H 0.06 0.13 0.19 -0.55 8.46 8.29 2kk8A2 SER 76 HA 0.03 0.16 0.69 -0.75 4.49 4.62 2kk8A2 SER 76 HB2 0.04 -0.06 0.07 -0.04 3.95 3.95 2kk8A2 SER 76 HB3 0.04 0.03 0.09 -0.04 3.93 4.05 2kk8A2 ASP 77 H 0.02 0.13 0.19 -0.55 8.40 8.19 2kk8A2 ASP 77 HA 0.01 0.13 0.61 -0.75 4.63 4.63 2kk8A2 ASP 77 HB2 0.01 0.02 0.14 -0.04 2.71 2.84 2kk8A2 ASP 77 HB3 0.01 0.07 0.28 -0.04 2.70 3.02 2kk8A2 ILE 78 H 0.00 0.31 0.20 -0.55 8.25 8.21 2kk8A2 ILE 78 HA 0.02 0.40 1.09 -0.75 4.18 4.93 2kk8A2 ILE 78 HB -0.04 0.05 0.19 -0.04 1.89 2.04 2kk8A2 ILE 78 HG12 0.07 -0.08 -0.14 -0.04 1.49 1.30 2kk8A2 ILE 78 HG13 0.06 0.10 -0.33 -0.04 1.21 1.00 2kk8A2 ILE 78 HG23 0.03 -0.01 -0.26 -0.04 0.93 0.65 2kk8A2 ILE 78 HD13 0.22 -0.00 -0.13 -0.04 0.88 0.92 2kk8A2 GLN 79 H 0.01 0.38 0.08 -0.55 8.47 8.39 2kk8A2 GLN 79 HA -0.01 0.27 0.93 -0.75 4.36 4.80 2kk8A2 GLN 79 HB2 -0.00 -0.01 -0.04 -0.04 2.15 2.06 2kk8A2 GLN 79 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 2kk8A2 GLN 79 HG2 -0.00 -0.03 -0.30 -0.04 2.40 2.04 2kk8A2 GLN 79 HG3 -0.00 0.07 0.02 -0.04 2.39 2.43 2kk8A2 GLN 79 HE21 -0.00 0.02 -0.04 -0.04 6.97 6.91 2kk8A2 GLN 79 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.61 2kk8A2 LEU 80 H -0.01 0.40 0.08 -0.55 8.37 8.29 2kk8A2 LEU 80 HA 0.00 0.21 0.69 -0.75 4.35 4.50 2kk8A2 LEU 80 HB2 -0.01 -0.14 0.12 -0.04 1.64 1.57 2kk8A2 LEU 80 HB3 -0.00 0.04 -0.11 -0.04 1.64 1.53 2kk8A2 LEU 80 HG -0.03 0.03 -0.25 -0.04 1.64 1.35 2kk8A2 LEU 80 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.76 2kk8A2 LEU 80 HD23 0.01 0.01 -0.21 -0.04 0.89 0.65 2kk8A2 GLU 81 H 0.00 0.48 0.29 -0.55 8.60 8.82 2kk8A2 GLU 81 HA 0.00 0.08 0.87 -0.75 4.29 4.49 2kk8A2 GLU 81 HB2 0.00 0.03 0.03 -0.04 2.09 2.11 2kk8A2 GLU 81 HB3 0.00 -0.02 0.18 -0.04 1.99 2.11 2kk8A2 GLU 81 HG2 0.00 0.03 -0.39 -0.04 2.34 1.94 2kk8A2 GLU 81 HG3 0.00 0.01 -0.04 -0.04 2.34 2.27 2kk8A2 VAL 82 H 0.00 0.14 0.08 -0.55 8.24 7.90 2kk8A2 VAL 82 HA 0.00 0.32 0.75 -0.75 4.13 4.44 2kk8A2 VAL 82 HB 0.00 -0.04 0.09 -0.04 2.12 2.13 2kk8A2 VAL 82 HG13 0.00 0.04 -0.22 -0.04 0.97 0.75 2kk8A2 VAL 82 HG23 0.00 0.00 -0.12 -0.04 0.95 0.79 2kk8A2 SER 83 H 0.00 0.66 0.27 -0.55 8.46 8.85 2kk8A2 SER 83 HA 0.00 -0.06 0.44 -0.75 4.49 4.11 2kk8A2 SER 83 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 2kk8A2 SER 83 HB3 0.00 -0.01 0.26 -0.04 3.93 4.14 2kk8A2 SER 84 H 0.00 0.10 0.18 -0.55 8.46 8.19 2kk8A2 SER 84 HA 0.00 0.18 0.39 -0.75 4.49 4.31 2kk8A2 SER 84 HB2 0.00 -0.03 0.10 -0.04 3.95 3.98 2kk8A2 SER 84 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95