============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 23 1.000 -4.682 -14.454 -4.418 -99.200 -91.000 PHE 37 1.000 -1.973 -0.545 10.671 -99.200 -91.000 HIS 43 0.900 -8.940 7.892 6.810 -99.200 -91.000 TYR 51 0.840 0.074 3.172 1.619 -99.200 -91.000 TYR 59 0.840 7.593 -3.360 -11.460 -99.200 -91.000 TYR 64 0.840 -3.863 -1.758 -7.120 -99.200 -91.000 HIS 77 0.900 -5.959 -7.720 6.252 -99.200 -91.000 PHE 80 1.000 0.024 -2.269 -3.535 -99.200 -91.000 PHE 82 1.000 6.310 -3.292 -5.062 -99.200 -91.000 PHE 91 1.000 4.546 1.034 -1.663 -99.200 -91.000 HIS 103 0.900 9.044 19.079 8.081 -99.200 -91.000 HIS 104 0.900 6.939 21.316 11.603 -99.200 -91.000 HIS 105 0.900 4.142 16.922 12.445 -99.200 -91.000 HIS 106 0.900 12.159 16.343 18.564 -99.200 -91.000 HIS 107 0.900 4.535 14.843 21.154 -99.200 -91.000 HIS 108 0.900 5.309 7.729 20.642 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khdA16 MET 1 HA 0.00 -0.08 0.17 -0.75 4.52 3.86 2khdA16 MET 1 HB2 0.00 -0.02 0.03 -0.04 2.15 2.11 2khdA16 MET 1 HB3 0.00 -0.01 -0.05 -0.04 2.03 1.92 2khdA16 MET 1 HG2 0.00 -0.00 0.00 -0.04 2.63 2.59 2khdA16 MET 1 HG3 0.00 -0.00 0.02 -0.04 2.56 2.54 2khdA16 MET 1 HE3 0.00 0.00 0.00 -0.04 2.10 2.06 2khdA16 SER 2 H 0.00 0.06 0.02 -0.55 8.46 7.99 2khdA16 SER 2 HA 0.00 0.04 0.29 -0.75 4.49 4.06 2khdA16 SER 2 HB2 0.00 -0.05 0.00 -0.04 3.95 3.87 2khdA16 SER 2 HB3 0.00 -0.09 -0.05 -0.04 3.93 3.75 2khdA16 ASN 3 H 0.00 -0.00 0.22 -0.55 8.53 8.21 2khdA16 ASN 3 HA 0.00 -0.07 0.37 -0.75 4.76 4.31 2khdA16 ASN 3 HB2 0.00 0.10 0.07 -0.04 2.88 3.01 2khdA16 ASN 3 HB3 0.00 0.06 -0.15 -0.04 2.79 2.66 2khdA16 ASN 3 HD21 0.00 0.05 0.05 -0.04 7.03 7.08 2khdA16 ASN 3 HD22 0.00 -0.02 0.03 -0.04 7.74 7.72 2khdA16 GLN 4 H 0.00 0.04 0.17 -0.55 8.47 8.14 2khdA16 GLN 4 HA 0.00 0.06 0.57 -0.75 4.36 4.24 2khdA16 GLN 4 HB2 0.00 -0.06 0.26 -0.04 2.15 2.32 2khdA16 GLN 4 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 2khdA16 GLN 4 HG2 0.00 0.02 0.01 -0.04 2.40 2.39 2khdA16 GLN 4 HG3 0.00 -0.02 0.03 -0.04 2.39 2.36 2khdA16 GLN 4 HE21 0.00 0.00 0.00 -0.04 6.97 6.94 2khdA16 GLN 4 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2khdA16 THR 5 H 0.00 0.01 0.13 -0.55 8.28 7.88 2khdA16 THR 5 HA 0.01 -0.02 0.45 -0.75 4.39 4.07 2khdA16 THR 5 HB 0.01 0.04 0.12 -0.04 4.32 4.44 2khdA16 THR 5 HG23 0.01 -0.03 0.00 -0.04 1.22 1.16 2khdA16 CYS 6 H 0.00 0.07 0.11 -0.55 8.50 8.14 2khdA16 CYS 6 HA 0.00 0.13 0.60 -0.75 4.58 4.56 2khdA16 CYS 6 HB2 0.00 -0.08 0.17 -0.04 2.97 3.02 2khdA16 CYS 6 HB3 0.00 0.14 -0.21 -0.04 2.97 2.86 2khdA16 VAL 7 H 0.00 0.13 0.03 -0.55 8.24 7.86 2khdA16 VAL 7 HA 0.00 0.16 0.90 -0.75 4.13 4.44 2khdA16 VAL 7 HB 0.00 -0.02 0.13 -0.04 2.12 2.20 2khdA16 VAL 7 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 2khdA16 VAL 7 HG23 0.01 -0.02 -0.06 -0.04 0.95 0.84 2khdA16 GLU 8 H -0.00 0.21 0.17 -0.55 8.60 8.43 2khdA16 GLU 8 HA -0.00 0.07 0.46 -0.75 4.29 4.06 2khdA16 GLU 8 HB2 -0.00 -0.00 0.02 -0.04 2.09 2.06 2khdA16 GLU 8 HB3 -0.00 0.20 -0.12 -0.04 1.99 2.02 2khdA16 GLU 8 HG2 -0.00 -0.03 -0.26 -0.04 2.34 2.01 2khdA16 GLU 8 HG3 -0.00 -0.01 -0.11 -0.04 2.34 2.17 2khdA16 ASN 9 H -0.01 0.21 0.04 -0.55 8.53 8.23 2khdA16 ASN 9 HA -0.01 0.06 0.31 -0.75 4.76 4.36 2khdA16 ASN 9 HB2 -0.00 -0.06 -0.33 -0.04 2.88 2.45 2khdA16 ASN 9 HB3 -0.00 0.08 0.29 -0.04 2.79 3.11 2khdA16 ASN 9 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.99 2khdA16 ASN 9 HD22 -0.00 -0.04 -0.01 -0.04 7.74 7.64 2khdA16 GLU 10 H -0.00 0.41 -0.71 -0.55 8.60 7.75 2khdA16 GLU 10 HA -0.00 0.06 0.44 -0.75 4.29 4.03 2khdA16 GLU 10 HB2 -0.00 -0.08 0.05 -0.04 2.09 2.02 2khdA16 GLU 10 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.96 2khdA16 GLU 10 HG2 -0.00 0.01 0.05 -0.04 2.34 2.36 2khdA16 GLU 10 HG3 -0.00 0.00 0.02 -0.04 2.34 2.32 2khdA16 VAL 11 H -0.00 0.11 0.07 -0.55 8.24 7.87 2khdA16 VAL 11 HA -0.00 -0.01 0.35 -0.75 4.13 3.71 2khdA16 VAL 11 HB -0.00 0.08 0.12 -0.04 2.12 2.27 2khdA16 VAL 11 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 2khdA16 VAL 11 HG23 0.00 -0.03 -0.19 -0.04 0.95 0.69 2khdA16 CYS 12 H -0.01 0.61 0.29 -0.55 8.50 8.84 2khdA16 CYS 12 HA -0.02 -0.04 0.42 -0.75 4.58 4.18 2khdA16 CYS 12 HB2 -0.02 -0.04 0.07 -0.04 2.97 2.94 2khdA16 CYS 12 HB3 -0.02 -0.05 -0.03 -0.04 2.97 2.83 2khdA16 GLU 13 H -0.03 0.03 0.12 -0.55 8.60 8.17 2khdA16 GLU 13 HA -0.02 -0.00 0.31 -0.75 4.29 3.83 2khdA16 GLU 13 HB2 -0.03 -0.04 0.02 -0.04 2.09 2.00 2khdA16 GLU 13 HB3 -0.02 0.10 -0.09 -0.04 1.99 1.94 2khdA16 GLU 13 HG2 -0.02 0.01 0.04 -0.04 2.34 2.32 2khdA16 GLU 13 HG3 -0.03 -0.01 0.10 -0.04 2.34 2.36 2khdA16 ALA 14 H -0.01 0.04 0.14 -0.55 8.40 8.02 2khdA16 ALA 14 HA -0.01 0.11 0.63 -0.75 4.34 4.31 2khdA16 ALA 14 HB3 -0.01 -0.03 0.16 -0.04 1.41 1.49 2khdA16 CYS 15 H -0.01 0.03 0.12 -0.55 8.50 8.10 2khdA16 CYS 15 HA -0.01 0.08 0.60 -0.75 4.58 4.49 2khdA16 CYS 15 HB2 -0.01 -0.01 0.10 -0.04 2.97 3.01 2khdA16 CYS 15 HB3 -0.01 0.03 0.06 -0.04 2.97 3.02 2khdA16 GLY 16 H -0.01 0.06 0.11 -0.55 8.43 8.05 2khdA16 GLY 16 HA2 -0.02 0.07 0.31 -0.51 4.01 3.86 2khdA16 GLY 16 HA3 -0.01 0.02 0.29 -0.51 4.01 3.79 2khdA16 CYS 17 H -0.01 0.07 0.11 -0.55 8.50 8.12 2khdA16 CYS 17 HA -0.01 0.06 0.49 -0.75 4.58 4.37 2khdA16 CYS 17 HB2 -0.01 -0.00 0.10 -0.04 2.97 3.02 2khdA16 CYS 17 HB3 -0.00 -0.03 0.06 -0.04 2.97 2.95 2khdA16 ALA 18 H -0.00 0.10 0.16 -0.55 8.40 8.11 2khdA16 ALA 18 HA -0.00 0.02 0.41 -0.75 4.34 4.02 2khdA16 ALA 18 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 2khdA16 GLY 19 H 0.00 0.13 0.17 -0.55 8.43 8.18 2khdA16 GLY 19 HA2 0.00 0.02 0.29 -0.51 4.01 3.81 2khdA16 GLY 19 HA3 0.00 0.12 0.56 -0.51 4.01 4.18 2khdA16 GLU 20 H 0.00 0.05 -0.09 -0.55 8.60 8.02 2khdA16 GLU 20 HA 0.01 0.03 0.42 -0.75 4.29 4.00 2khdA16 GLU 20 HB2 0.01 0.26 0.08 -0.04 2.09 2.40 2khdA16 GLU 20 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 2khdA16 GLU 20 HG2 0.02 0.00 -0.04 -0.04 2.34 2.28 2khdA16 GLU 20 HG3 0.03 -0.22 -0.18 -0.04 2.34 1.94 2khdA16 ILE 21 H 0.02 0.17 0.23 -0.55 8.25 8.11 2khdA16 ILE 21 HA 0.01 0.14 0.67 -0.75 4.18 4.24 2khdA16 ILE 21 HB -0.00 -0.02 0.11 -0.04 1.89 1.94 2khdA16 ILE 21 HG12 0.01 -0.04 0.15 -0.04 1.49 1.57 2khdA16 ILE 21 HG13 0.01 0.16 -0.13 -0.04 1.21 1.21 2khdA16 ILE 21 HG23 0.00 0.03 -0.01 -0.04 0.93 0.91 2khdA16 ILE 21 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.83 2khdA16 GLY 22 H 0.03 -0.06 -0.12 -0.55 8.43 7.74 2khdA16 GLY 22 HA2 0.05 -0.02 0.24 -0.51 4.01 3.78 2khdA16 GLY 22 HA3 0.03 0.24 0.75 -0.51 4.01 4.51 2khdA16 PHE 23 H 0.14 0.16 0.09 -0.55 8.34 8.17 2khdA16 PHE 23 HA -0.02 0.14 0.85 -0.75 4.62 4.83 2khdA16 PHE 23 HB2 -0.02 -0.04 -0.04 -0.04 3.15 3.01 2khdA16 PHE 23 HB3 -0.01 -0.03 0.03 -0.04 3.06 3.00 2khdA16 PHE 23 HD2 -0.02 -0.09 -0.12 -0.04 7.28 7.01 2khdA16 PHE 23 HE2 -0.02 0.02 -0.01 -0.04 7.38 7.32 2khdA16 PHE 23 HZ -0.03 -0.08 -0.06 -0.04 7.32 7.11 2khdA16 ILE 24 H -0.78 0.11 0.07 -0.55 8.25 7.11 2khdA16 ILE 24 HA -0.27 0.05 0.46 -0.75 4.18 3.66 2khdA16 ILE 24 HB -0.31 0.02 -0.04 -0.04 1.89 1.52 2khdA16 ILE 24 HG12 -0.42 -0.02 0.09 -0.04 1.49 1.10 2khdA16 ILE 24 HG13 -0.84 0.03 0.02 -0.04 1.21 0.37 2khdA16 ILE 24 HG23 -0.18 0.01 -0.05 -0.04 0.93 0.67 2khdA16 ILE 24 HD13 -0.22 0.01 -0.04 -0.04 0.88 0.59 2khdA16 ILE 25 H -0.19 0.07 0.07 -0.55 8.25 7.65 2khdA16 ILE 25 HA -0.08 -0.04 0.35 -0.75 4.18 3.65 2khdA16 ILE 25 HB -0.21 0.16 -0.15 -0.04 1.89 1.65 2khdA16 ILE 25 HG12 -0.11 0.03 -0.04 -0.04 1.49 1.32 2khdA16 ILE 25 HG13 -0.18 -0.11 -0.17 -0.04 1.21 0.71 2khdA16 ILE 25 HG23 -0.02 -0.00 -0.18 -0.04 0.93 0.68 2khdA16 ILE 25 HD13 -0.15 0.01 -0.18 -0.04 0.88 0.52 2khdA16 ARG 26 H -0.00 0.02 0.03 -0.55 8.46 7.95 2khdA16 ARG 26 HA 0.18 0.10 0.42 -0.75 4.34 4.29 2khdA16 ARG 26 HB2 0.03 -0.02 0.03 -0.04 1.90 1.90 2khdA16 ARG 26 HB3 0.06 0.02 0.06 -0.04 1.80 1.90 2khdA16 ARG 26 HG2 0.03 -0.06 -0.05 -0.04 1.67 1.55 2khdA16 ARG 26 HG3 0.03 -0.01 0.01 -0.04 1.67 1.66 2khdA16 ARG 26 HD2 0.15 0.03 -0.06 -0.04 3.22 3.30 2khdA16 ARG 26 HD3 0.07 0.01 -0.01 -0.04 3.22 3.25 2khdA16 GLU 27 H 0.09 0.06 0.11 -0.55 8.60 8.32 2khdA16 GLU 27 HA 0.07 0.06 0.35 -0.75 4.29 4.02 2khdA16 GLU 27 HB2 0.04 -0.03 0.09 -0.04 2.09 2.14 2khdA16 GLU 27 HB3 0.04 0.03 0.01 -0.04 1.99 2.02 2khdA16 GLU 27 HG2 0.02 0.00 -0.00 -0.04 2.34 2.32 2khdA16 GLU 27 HG3 0.06 0.06 -0.02 -0.04 2.34 2.40 2khdA16 GLY 28 H 0.05 0.28 0.22 -0.55 8.43 8.43 2khdA16 GLY 28 HA2 0.03 0.08 0.38 -0.51 4.01 3.99 2khdA16 GLY 28 HA3 0.03 0.04 0.36 -0.51 4.01 3.93 2khdA16 ASP 29 H 0.02 0.18 0.17 -0.55 8.40 8.22 2khdA16 ASP 29 HA 0.03 0.13 0.49 -0.75 4.63 4.53 2khdA16 ASP 29 HB2 0.02 -0.05 0.09 -0.04 2.71 2.73 2khdA16 ASP 29 HB3 0.02 0.02 0.15 -0.04 2.70 2.85 2khdA16 ASP 30 H 0.02 0.04 -0.18 -0.55 8.40 7.73 2khdA16 ASP 30 HA 0.02 0.11 0.30 -0.75 4.63 4.31 2khdA16 ASP 30 HB2 -0.00 -0.04 0.01 -0.04 2.71 2.63 2khdA16 ASP 30 HB3 -0.04 0.13 0.18 -0.04 2.70 2.93 2khdA16 VAL 31 H 0.05 0.22 -0.82 -0.55 8.24 7.14 2khdA16 VAL 31 HA 0.03 0.28 0.97 -0.75 4.13 4.65 2khdA16 VAL 31 HB 0.05 -0.29 0.13 -0.04 2.12 1.96 2khdA16 VAL 31 HG13 0.08 0.01 -0.19 -0.04 0.97 0.83 2khdA16 VAL 31 HG23 0.01 0.05 -0.29 -0.04 0.95 0.69 2khdA16 ALA 32 H 0.15 0.76 0.34 -0.55 8.40 9.10 2khdA16 ALA 32 HA 0.13 0.14 0.91 -0.75 4.34 4.76 2khdA16 ALA 32 HB3 0.28 0.01 -0.04 -0.04 1.41 1.62 2khdA16 GLU 33 H 0.12 0.12 0.18 -0.55 8.60 8.48 2khdA16 GLU 33 HA 0.15 0.15 0.85 -0.75 4.29 4.69 2khdA16 GLU 33 HB2 0.10 0.05 0.04 -0.04 2.09 2.23 2khdA16 GLU 33 HB3 0.09 -0.01 0.07 -0.04 1.99 2.09 2khdA16 GLU 33 HG2 0.09 -0.06 0.19 -0.04 2.34 2.51 2khdA16 GLU 33 HG3 0.09 0.02 -0.03 -0.04 2.34 2.37 2khdA16 VAL 34 H 0.19 0.69 0.42 -0.55 8.24 8.99 2khdA16 VAL 34 HA 0.15 0.12 0.87 -0.75 4.13 4.51 2khdA16 VAL 34 HB 0.44 0.00 -0.13 -0.04 2.12 2.39 2khdA16 VAL 34 HG13 0.17 -0.01 -0.22 -0.04 0.97 0.87 2khdA16 VAL 34 HG23 0.10 0.00 -0.28 -0.04 0.95 0.72 2khdA16 SER 35 H 0.03 0.22 0.16 -0.55 8.46 8.32 2khdA16 SER 35 HA -0.23 0.39 1.03 -0.75 4.49 4.93 2khdA16 SER 35 HB2 -0.17 -0.02 -0.09 -0.04 3.95 3.62 2khdA16 SER 35 HB3 -0.18 -0.03 0.04 -0.04 3.93 3.72 2khdA16 LEU 36 H -0.39 0.29 0.30 -0.55 8.37 8.02 2khdA16 LEU 36 HA -0.29 0.20 0.89 -0.75 4.35 4.39 2khdA16 LEU 36 HB2 -0.26 -0.08 -0.01 -0.04 1.64 1.25 2khdA16 LEU 36 HB3 -0.26 0.06 -0.00 -0.04 1.64 1.40 2khdA16 LEU 36 HG -0.34 -0.07 -0.45 -0.04 1.64 0.74 2khdA16 LEU 36 HD13 -0.35 -0.00 -0.17 -0.04 0.93 0.37 2khdA16 LEU 36 HD23 -1.08 0.04 -0.10 -0.04 0.89 -0.28 2khdA16 PHE 37 H 0.00 0.20 0.17 -0.55 8.34 8.15 2khdA16 PHE 37 HA -0.03 0.26 1.04 -0.75 4.62 5.14 2khdA16 PHE 37 HB2 -0.01 -0.01 0.11 -0.04 3.15 3.20 2khdA16 PHE 37 HB3 -0.01 0.04 0.05 -0.04 3.06 3.10 2khdA16 PHE 37 HD2 -0.02 0.03 -0.01 -0.04 7.28 7.25 2khdA16 PHE 37 HE2 -0.01 -0.00 -0.07 -0.04 7.38 7.25 2khdA16 PHE 37 HZ -0.01 -0.02 -0.08 -0.04 7.32 7.17 2khdA16 GLY 38 H 0.14 0.81 0.35 -0.55 8.43 9.19 2khdA16 GLY 38 HA2 0.18 0.03 0.37 -0.51 4.01 4.08 2khdA16 GLY 38 HA3 0.21 -0.03 0.23 -0.51 4.01 3.92 2khdA16 SER 39 H 0.08 0.03 0.10 -0.55 8.46 8.13 2khdA16 SER 39 HA 0.03 0.19 0.80 -0.75 4.49 4.76 2khdA16 SER 39 HB2 -0.00 0.04 0.07 -0.04 3.95 4.01 2khdA16 SER 39 HB3 -0.02 0.03 0.08 -0.04 3.93 3.98 2khdA16 ASP 40 H 0.03 -0.01 0.16 -0.55 8.40 8.02 2khdA16 ASP 40 HA 0.03 0.27 0.60 -0.75 4.63 4.78 2khdA16 ASP 40 HB2 0.02 0.06 0.14 -0.04 2.71 2.89 2khdA16 ASP 40 HB3 0.05 -0.16 0.10 -0.04 2.70 2.65 2khdA16 LYS 41 H 0.03 0.38 0.28 -0.55 8.42 8.55 2khdA16 LYS 41 HA 0.02 0.15 0.32 -0.75 4.32 4.06 2khdA16 LYS 41 HB2 0.02 0.26 0.33 -0.04 1.87 2.44 2khdA16 LYS 41 HB3 0.02 -0.09 0.08 -0.04 1.79 1.75 2khdA16 LYS 41 HG2 0.02 0.12 -0.02 -0.04 1.46 1.53 2khdA16 LYS 41 HG3 0.02 0.00 -0.08 -0.04 1.46 1.36 2khdA16 LYS 41 HD2 0.01 -0.05 -0.23 -0.04 1.69 1.38 2khdA16 LYS 41 HD3 0.00 -0.08 0.01 -0.04 1.68 1.58 2khdA16 LYS 41 HE2 0.01 0.04 -0.06 -0.04 2.99 2.94 2khdA16 LYS 41 HE3 0.01 0.02 -0.06 -0.04 2.99 2.93 2khdA16 ALA 42 H 0.03 0.11 -0.09 -0.55 8.40 7.91 2khdA16 ALA 42 HA 0.02 0.08 0.34 -0.75 4.34 4.03 2khdA16 ALA 42 HB3 0.04 0.02 0.05 -0.04 1.41 1.47 2khdA16 HIS 43 H 0.12 0.09 -0.43 -0.55 8.41 7.65 2khdA16 HIS 43 HA 0.00 0.06 0.37 -0.75 4.63 4.31 2khdA16 HIS 43 HB2 0.00 -0.06 0.10 -0.04 3.26 3.27 2khdA16 HIS 43 HB3 -0.00 0.14 0.06 -0.04 3.20 3.35 2khdA16 HIS 43 HD2 0.01 -0.04 0.02 -0.04 6.97 6.91 2khdA16 HIS 43 HE1 0.01 0.04 0.02 -0.04 7.75 7.77 2khdA16 LEU 44 H 0.04 0.38 -0.34 -0.55 8.37 7.90 2khdA16 LEU 44 HA -0.16 0.05 0.26 -0.75 4.35 3.74 2khdA16 LEU 44 HB2 -0.03 0.17 -0.01 -0.04 1.64 1.73 2khdA16 LEU 44 HB3 -0.09 -0.07 -0.22 -0.04 1.64 1.22 2khdA16 LEU 44 HG 0.04 0.01 -0.30 -0.04 1.64 1.35 2khdA16 LEU 44 HD13 -0.02 0.01 -0.70 -0.04 0.93 0.18 2khdA16 LEU 44 HD23 -0.06 0.02 -0.62 -0.04 0.89 0.20 2khdA16 GLU 45 H -0.04 0.51 -0.25 -0.55 8.60 8.28 2khdA16 GLU 45 HA -0.04 0.00 0.33 -0.75 4.29 3.83 2khdA16 GLU 45 HB2 -0.01 0.15 0.12 -0.04 2.09 2.31 2khdA16 GLU 45 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.90 2khdA16 GLU 45 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.25 2khdA16 GLU 45 HG3 -0.01 0.16 -0.03 -0.04 2.34 2.43 2khdA16 GLY 46 H -0.08 0.43 -0.35 -0.55 8.43 7.89 2khdA16 GLY 46 HA2 -0.03 0.00 0.40 -0.51 4.01 3.87 2khdA16 GLY 46 HA3 -0.08 0.06 0.30 -0.51 4.01 3.79 2khdA16 LYS 47 H -0.21 0.42 -0.20 -0.55 8.42 7.87 2khdA16 LYS 47 HA -0.06 0.03 0.42 -0.75 4.32 3.95 2khdA16 LYS 47 HB2 -0.26 0.12 0.12 -0.04 1.87 1.82 2khdA16 LYS 47 HB3 -0.26 -0.05 0.01 -0.04 1.79 1.46 2khdA16 LYS 47 HG2 -0.13 -0.00 0.03 -0.04 1.46 1.32 2khdA16 LYS 47 HG3 -0.41 0.08 0.07 -0.04 1.46 1.16 2khdA16 LYS 47 HD2 -0.16 -0.00 0.03 -0.04 1.69 1.51 2khdA16 LYS 47 HD3 -0.18 -0.04 -0.01 -0.04 1.68 1.41 2khdA16 LYS 47 HE2 -0.08 -0.08 0.05 -0.04 2.99 2.83 2khdA16 LYS 47 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 2khdA16 LEU 48 H -0.14 0.51 -0.29 -0.55 8.37 7.89 2khdA16 LEU 48 HA -0.18 -0.01 0.33 -0.75 4.35 3.73 2khdA16 LEU 48 HB2 -0.10 0.01 0.00 -0.04 1.64 1.52 2khdA16 LEU 48 HB3 -0.04 0.17 0.10 -0.04 1.64 1.83 2khdA16 LEU 48 HG -0.05 -0.02 -0.29 -0.04 1.64 1.24 2khdA16 LEU 48 HD13 0.09 -0.02 -0.09 -0.04 0.93 0.86 2khdA16 LEU 48 HD23 0.02 -0.00 -0.12 -0.04 0.89 0.75 2khdA16 ALA 49 H -0.02 0.50 -0.27 -0.55 8.40 8.07 2khdA16 ALA 49 HA 0.03 -0.01 0.36 -0.75 4.34 3.96 2khdA16 ALA 49 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 2khdA16 GLU 50 H 0.06 0.37 -0.31 -0.55 8.60 8.18 2khdA16 GLU 50 HA 0.07 0.00 0.43 -0.75 4.29 4.04 2khdA16 GLU 50 HB2 0.17 0.19 0.15 -0.04 2.09 2.57 2khdA16 GLU 50 HB3 0.07 -0.04 0.02 -0.04 1.99 2.00 2khdA16 GLU 50 HG2 0.04 -0.05 0.03 -0.04 2.34 2.32 2khdA16 GLU 50 HG3 0.04 0.09 0.07 -0.04 2.34 2.50 2khdA16 TYR 51 H 0.35 0.47 -0.20 -0.55 8.29 8.36 2khdA16 TYR 51 HA 0.05 -0.01 0.38 -0.75 4.56 4.22 2khdA16 TYR 51 HB2 0.02 0.14 0.16 -0.04 3.06 3.34 2khdA16 TYR 51 HB3 0.03 -0.05 -0.08 -0.04 2.98 2.84 2khdA16 TYR 51 HD2 -0.02 0.01 -0.03 -0.04 7.15 7.07 2khdA16 TYR 51 HE2 -0.08 0.01 -0.02 -0.04 6.85 6.72 2khdA16 ILE 52 H 0.14 0.60 -0.22 -0.55 8.25 8.23 2khdA16 ILE 52 HA 0.15 0.00 0.36 -0.75 4.18 3.94 2khdA16 ILE 52 HB 0.04 0.15 0.12 -0.04 1.89 2.16 2khdA16 ILE 52 HG12 -0.65 -0.04 -0.07 -0.04 1.49 0.69 2khdA16 ILE 52 HG13 -0.08 0.14 -0.02 -0.04 1.21 1.20 2khdA16 ILE 52 HG23 0.10 -0.02 -0.12 -0.04 0.93 0.85 2khdA16 ILE 52 HD13 -0.17 -0.02 -0.10 -0.04 0.88 0.55 2khdA16 SER 53 H 0.09 0.45 -0.22 -0.55 8.46 8.24 2khdA16 SER 53 HA 0.07 0.00 0.38 -0.75 4.49 4.20 2khdA16 SER 53 HB2 0.06 0.15 0.20 -0.04 3.95 4.31 2khdA16 SER 53 HB3 0.05 -0.05 0.03 -0.04 3.93 3.92 2khdA16 LEU 54 H 0.09 0.49 -0.13 -0.55 8.37 8.28 2khdA16 LEU 54 HA 0.07 0.02 0.44 -0.75 4.35 4.13 2khdA16 LEU 54 HB2 0.04 0.11 0.14 -0.04 1.64 1.89 2khdA16 LEU 54 HB3 0.07 -0.04 -0.02 -0.04 1.64 1.60 2khdA16 LEU 54 HG -0.13 0.00 -0.01 -0.04 1.64 1.46 2khdA16 LEU 54 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 2khdA16 LEU 54 HD23 0.00 0.07 -0.01 -0.04 0.89 0.92 2khdA16 ALA 55 H 0.26 0.57 -0.18 -0.55 8.40 8.50 2khdA16 ALA 55 HA 0.12 -0.04 0.41 -0.75 4.34 4.07 2khdA16 ALA 55 HB3 -0.10 0.03 0.06 -0.04 1.41 1.36 2khdA16 LYS 56 H 0.13 0.69 -0.19 -0.55 8.42 8.50 2khdA16 LYS 56 HA 0.12 0.06 0.45 -0.75 4.32 4.20 2khdA16 LYS 56 HB2 0.11 0.03 0.11 -0.04 1.87 2.08 2khdA16 LYS 56 HB3 0.08 0.08 0.15 -0.04 1.79 2.06 2khdA16 LYS 56 HG2 0.05 0.00 -0.18 -0.04 1.46 1.30 2khdA16 LYS 56 HG3 0.07 -0.10 0.09 -0.04 1.46 1.47 2khdA16 LYS 56 HD2 0.07 -0.01 -0.00 -0.04 1.69 1.71 2khdA16 LYS 56 HD3 0.05 0.01 -0.02 -0.04 1.68 1.68 2khdA16 LYS 56 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 2khdA16 LYS 56 HE3 0.04 -0.05 0.03 -0.04 2.99 2.96 2khdA16 GLN 57 H 0.09 0.45 -0.17 -0.55 8.47 8.30 2khdA16 GLN 57 HA 0.05 -0.01 0.37 -0.75 4.36 4.01 2khdA16 GLN 57 HB2 0.07 0.07 0.14 -0.04 2.15 2.39 2khdA16 GLN 57 HB3 0.04 -0.07 0.00 -0.04 2.02 1.96 2khdA16 GLN 57 HG2 0.05 0.18 0.11 -0.04 2.40 2.70 2khdA16 GLN 57 HG3 0.04 -0.07 0.01 -0.04 2.39 2.33 2khdA16 GLN 57 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2khdA16 GLN 57 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.63 2khdA16 VAL 58 H 0.13 0.49 -0.19 -0.55 8.24 8.12 2khdA16 VAL 58 HA 0.09 -0.04 0.41 -0.75 4.13 3.84 2khdA16 VAL 58 HB 0.21 0.10 0.17 -0.04 2.12 2.56 2khdA16 VAL 58 HG13 0.10 -0.05 -0.07 -0.04 0.97 0.92 2khdA16 VAL 58 HG23 0.13 -0.02 0.02 -0.04 0.95 1.04 2khdA16 TYR 59 H 0.25 0.65 -0.13 -0.55 8.29 8.51 2khdA16 TYR 59 HA 0.09 0.02 0.88 -0.75 4.56 4.80 2khdA16 TYR 59 HB2 0.30 -0.16 -0.05 -0.04 3.06 3.11 2khdA16 TYR 59 HB3 0.15 0.07 0.10 -0.04 2.98 3.26 2khdA16 TYR 59 HD2 0.05 -0.07 -0.12 -0.04 7.15 6.97 2khdA16 TYR 59 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 2khdA16 ALA 60 H -0.51 0.03 0.09 -0.55 8.40 7.46 2khdA16 ALA 60 HA -0.11 0.13 0.47 -0.75 4.34 4.08 2khdA16 ALA 60 HB3 -0.22 -0.02 0.08 -0.04 1.41 1.22 2khdA16 ASN 61 H -0.06 0.09 0.16 -0.55 8.53 8.18 2khdA16 ASN 61 HA 0.00 -0.01 0.35 -0.75 4.76 4.35 2khdA16 ASN 61 HB2 0.00 -0.01 0.12 -0.04 2.88 2.95 2khdA16 ASN 61 HB3 -0.04 -0.05 0.02 -0.04 2.79 2.68 2khdA16 ASN 61 HD21 -0.10 -0.05 -0.18 -0.04 7.03 6.66 2khdA16 ASN 61 HD22 -0.17 -0.01 -0.16 -0.04 7.74 7.35 2khdA16 VAL 62 H 0.08 0.03 -0.09 -0.55 8.24 7.70 2khdA16 VAL 62 HA 0.21 0.12 0.46 -0.75 4.13 4.16 2khdA16 VAL 62 HB 0.18 0.31 -0.05 -0.04 2.12 2.52 2khdA16 VAL 62 HG13 0.17 -0.05 -0.03 -0.04 0.97 1.03 2khdA16 VAL 62 HG23 0.11 -0.02 -0.16 -0.04 0.95 0.84 2khdA16 GLU 63 H -0.05 0.21 0.25 -0.55 8.60 8.47 2khdA16 GLU 63 HA -0.14 0.14 0.89 -0.75 4.29 4.43 2khdA16 GLU 63 HB2 -0.11 -0.02 0.10 -0.04 2.09 2.03 2khdA16 GLU 63 HB3 -0.16 -0.02 -0.01 -0.04 1.99 1.76 2khdA16 GLU 63 HG2 -0.10 0.00 -0.08 -0.04 2.34 2.12 2khdA16 GLU 63 HG3 -0.02 0.16 -0.44 -0.04 2.34 2.00 2khdA16 TYR 64 H -0.62 0.25 0.20 -0.55 8.29 7.57 2khdA16 TYR 64 HA -0.48 0.24 0.82 -0.75 4.56 4.39 2khdA16 TYR 64 HB2 -1.35 0.05 0.08 -0.04 3.06 1.80 2khdA16 TYR 64 HB3 -1.48 -0.01 -0.15 -0.04 2.98 1.30 2khdA16 TYR 64 HD2 -0.21 -0.00 -0.36 -0.04 7.15 6.54 2khdA16 TYR 64 HE2 -0.02 0.01 -0.09 -0.04 6.85 6.70 2khdA16 GLU 65 H -0.15 0.44 0.34 -0.55 8.60 8.68 2khdA16 GLU 65 HA -0.12 0.14 0.81 -0.75 4.29 4.36 2khdA16 GLU 65 HB2 -0.12 0.04 -0.20 -0.04 2.09 1.77 2khdA16 GLU 65 HB3 0.05 -0.02 -0.01 -0.04 1.99 1.97 2khdA16 GLU 65 HG2 0.05 -0.01 -0.07 -0.04 2.34 2.27 2khdA16 GLU 65 HG3 0.06 0.06 -0.15 -0.04 2.34 2.27 2khdA16 VAL 66 H 0.02 0.19 0.16 -0.55 8.24 8.06 2khdA16 VAL 66 HA 0.07 0.21 1.11 -0.75 4.13 4.77 2khdA16 VAL 66 HB 0.05 -0.05 0.12 -0.04 2.12 2.21 2khdA16 VAL 66 HG13 0.05 0.09 -0.05 -0.04 0.97 1.01 2khdA16 VAL 66 HG23 0.11 -0.01 -0.17 -0.04 0.95 0.84 2khdA16 ALA 67 H 0.07 0.38 0.21 -0.55 8.40 8.52 2khdA16 ALA 67 HA 0.04 0.09 0.57 -0.75 4.34 4.29 2khdA16 ALA 67 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.41 2khdA16 PRO 68 HA 0.01 0.02 0.38 -0.51 4.44 4.35 2khdA16 PRO 68 HB2 -0.01 -0.01 0.05 -0.04 2.28 2.27 2khdA16 PRO 68 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 2khdA16 PRO 68 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 2khdA16 PRO 68 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 2khdA16 PRO 68 HD2 -0.02 0.08 0.20 -0.04 3.68 3.90 2khdA16 PRO 68 HD3 0.02 0.15 0.23 -0.04 3.65 4.01 2khdA16 VAL 69 H 0.02 0.17 0.20 -0.55 8.24 8.08 2khdA16 VAL 69 HA 0.03 0.10 0.88 -0.75 4.13 4.39 2khdA16 VAL 69 HB 0.03 -0.03 0.09 -0.04 2.12 2.17 2khdA16 VAL 69 HG13 0.03 0.02 0.00 -0.04 0.97 0.99 2khdA16 VAL 69 HG23 0.08 0.04 -0.15 -0.04 0.95 0.89 2khdA16 ALA 70 H 0.02 0.14 0.14 -0.55 8.40 8.16 2khdA16 ALA 70 HA 0.01 0.08 0.48 -0.75 4.34 4.17 2khdA16 ALA 70 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2khdA16 ASP 71 H 0.01 0.16 0.22 -0.55 8.40 8.25 2khdA16 ASP 71 HA 0.02 0.10 0.49 -0.75 4.63 4.48 2khdA16 ASP 71 HB2 0.01 -0.02 0.19 -0.04 2.71 2.84 2khdA16 ASP 71 HB3 0.01 0.01 0.08 -0.04 2.70 2.76 2khdA16 ASN 72 H 0.01 0.04 -0.13 -0.55 8.53 7.91 2khdA16 ASN 72 HA 0.02 0.12 0.58 -0.75 4.76 4.73 2khdA16 ASN 72 HB2 0.01 -0.03 0.07 -0.04 2.88 2.90 2khdA16 ASN 72 HB3 0.01 -0.03 0.02 -0.04 2.79 2.75 2khdA16 ASN 72 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 2khdA16 ASN 72 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 2khdA16 ALA 73 H 0.02 0.19 -0.92 -0.55 8.40 7.15 2khdA16 ALA 73 HA 0.03 -0.05 0.41 -0.75 4.34 3.98 2khdA16 ALA 73 HB3 0.03 -0.03 0.11 -0.04 1.41 1.48 2khdA16 THR 74 H 0.04 0.03 0.21 -0.55 8.28 8.01 2khdA16 THR 74 HA 0.04 0.35 0.70 -0.75 4.39 4.74 2khdA16 THR 74 HB 0.05 -0.01 0.23 -0.04 4.32 4.55 2khdA16 THR 74 HG23 0.05 -0.02 0.10 -0.04 1.22 1.31 2khdA16 GLU 75 H 0.01 0.04 -0.09 -0.55 8.60 8.02 2khdA16 GLU 75 HA -0.17 0.33 0.81 -0.75 4.29 4.51 2khdA16 GLU 75 HB2 -0.03 -0.11 -0.01 -0.04 2.09 1.89 2khdA16 GLU 75 HB3 -0.34 0.02 0.07 -0.04 1.99 1.70 2khdA16 GLU 75 HG2 -0.13 0.12 0.12 -0.04 2.34 2.41 2khdA16 GLU 75 HG3 0.07 -0.09 -0.50 -0.04 2.34 1.78 2khdA16 LEU 76 H -0.33 0.35 0.24 -0.55 8.37 8.08 2khdA16 LEU 76 HA -0.04 0.15 0.86 -0.75 4.35 4.57 2khdA16 LEU 76 HB2 -0.10 0.00 -0.24 -0.04 1.64 1.27 2khdA16 LEU 76 HB3 -0.16 -0.07 -0.01 -0.04 1.64 1.36 2khdA16 LEU 76 HG -0.01 0.08 -0.17 -0.04 1.64 1.51 2khdA16 LEU 76 HD13 -0.00 0.02 -0.08 -0.04 0.93 0.82 2khdA16 LEU 76 HD23 -0.04 -0.00 -0.22 -0.04 0.89 0.59 2khdA16 HIS 77 H 0.11 0.21 0.11 -0.55 8.41 8.29 2khdA16 HIS 77 HA -0.02 0.21 0.97 -0.75 4.63 5.04 2khdA16 HIS 77 HB2 -0.02 0.01 0.14 -0.04 3.26 3.36 2khdA16 HIS 77 HB3 -0.01 0.02 0.03 -0.04 3.20 3.19 2khdA16 HIS 77 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.91 2khdA16 HIS 77 HE1 -0.03 -0.02 -0.10 -0.04 7.75 7.56 2khdA16 ALA 78 H 0.08 0.58 0.41 -0.55 8.40 8.93 2khdA16 ALA 78 HA 0.10 0.16 0.92 -0.75 4.34 4.76 2khdA16 ALA 78 HB3 0.15 -0.01 -0.12 -0.04 1.41 1.39 2khdA16 ARG 79 H 0.03 0.49 0.40 -0.55 8.46 8.83 2khdA16 ARG 79 HA 0.22 0.18 1.10 -0.75 4.34 5.09 2khdA16 ARG 79 HB2 0.09 -0.04 0.08 -0.04 1.90 1.99 2khdA16 ARG 79 HB3 0.10 0.06 0.03 -0.04 1.80 1.95 2khdA16 ARG 79 HG2 0.11 0.01 -0.03 -0.04 1.67 1.72 2khdA16 ARG 79 HG3 0.10 -0.10 -0.38 -0.04 1.67 1.25 2khdA16 ARG 79 HD2 0.17 0.02 -0.09 -0.04 3.22 3.28 2khdA16 ARG 79 HD3 0.12 0.02 -0.11 -0.04 3.22 3.21 2khdA16 PHE 80 H 0.28 0.65 0.35 -0.55 8.34 9.07 2khdA16 PHE 80 HA -0.09 0.26 1.05 -0.75 4.62 5.09 2khdA16 PHE 80 HB2 0.06 -0.05 -0.04 -0.04 3.15 3.08 2khdA16 PHE 80 HB3 -0.63 0.07 -0.04 -0.04 3.06 2.43 2khdA16 PHE 80 HD2 -0.07 -0.02 -0.31 -0.04 7.28 6.84 2khdA16 PHE 80 HE2 -0.10 -0.02 -0.22 -0.04 7.38 6.99 2khdA16 PHE 80 HZ -0.21 -0.02 -0.18 -0.04 7.32 6.87 2khdA16 LYS 81 H -0.35 0.42 0.33 -0.55 8.42 8.26 2khdA16 LYS 81 HA -0.20 0.28 1.07 -0.75 4.32 4.71 2khdA16 LYS 81 HB2 -0.16 -0.06 0.03 -0.04 1.87 1.64 2khdA16 LYS 81 HB3 -0.24 -0.07 0.21 -0.04 1.79 1.66 2khdA16 LYS 81 HG2 -0.25 0.07 -0.08 -0.04 1.46 1.16 2khdA16 LYS 81 HG3 -0.13 0.12 0.13 -0.04 1.46 1.54 2khdA16 LYS 81 HD2 -0.09 -0.07 -0.02 -0.04 1.69 1.47 2khdA16 LYS 81 HD3 -0.07 0.01 0.00 -0.04 1.68 1.57 2khdA16 LYS 81 HE2 -0.05 -0.03 0.00 -0.04 2.99 2.87 2khdA16 LYS 81 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.85 2khdA16 PHE 82 H -0.15 0.67 0.25 -0.55 8.34 8.55 2khdA16 PHE 82 HA -0.81 0.20 0.72 -0.75 4.62 3.99 2khdA16 PHE 82 HB2 -0.13 0.05 -0.14 -0.04 3.15 2.89 2khdA16 PHE 82 HB3 -0.18 -0.28 0.16 -0.04 3.06 2.72 2khdA16 PHE 82 HD2 -0.11 0.00 -0.17 -0.04 7.28 6.97 2khdA16 PHE 82 HE2 -0.16 0.02 -0.12 -0.04 7.38 7.08 2khdA16 PHE 82 HZ -0.99 -0.01 -0.12 -0.04 7.32 6.16 2khdA16 GLU 83 H 0.00 0.05 0.17 -0.55 8.60 8.28 2khdA16 GLU 83 HA -0.01 0.21 0.83 -0.75 4.29 4.57 2khdA16 GLU 83 HB2 0.20 0.07 0.08 -0.04 2.09 2.40 2khdA16 GLU 83 HB3 0.10 -0.10 0.18 -0.04 1.99 2.12 2khdA16 GLU 83 HG2 0.06 -0.04 -0.14 -0.04 2.34 2.17 2khdA16 GLU 83 HG3 0.09 0.04 0.07 -0.04 2.34 2.50 2khdA16 VAL 84 H 0.03 0.04 0.21 -0.55 8.24 7.97 2khdA16 VAL 84 HA 0.02 0.28 0.80 -0.75 4.13 4.48 2khdA16 VAL 84 HB 0.01 -0.11 0.14 -0.04 2.12 2.12 2khdA16 VAL 84 HG13 0.03 0.06 -0.13 -0.04 0.97 0.89 2khdA16 VAL 84 HG23 0.02 -0.02 0.04 -0.04 0.95 0.95 2khdA16 SER 85 H 0.01 0.23 0.17 -0.55 8.46 8.33 2khdA16 SER 85 HA 0.00 0.16 0.43 -0.75 4.49 4.33 2khdA16 SER 85 HB2 0.01 0.08 0.17 -0.04 3.95 4.18 2khdA16 SER 85 HB3 0.00 -0.00 0.10 -0.04 3.93 3.98 2khdA16 ALA 86 H -0.01 0.04 -0.44 -0.55 8.40 7.44 2khdA16 ALA 86 HA -0.03 0.10 0.40 -0.75 4.34 4.06 2khdA16 ALA 86 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2khdA16 GLU 87 H -0.07 0.27 -0.22 -0.55 8.60 8.03 2khdA16 GLU 87 HA -0.13 0.09 0.44 -0.75 4.29 3.92 2khdA16 GLU 87 HB2 -0.30 0.10 0.12 -0.04 2.09 1.96 2khdA16 GLU 87 HB3 -0.53 0.08 0.02 -0.04 1.99 1.52 2khdA16 GLU 87 HG2 -0.01 -0.12 0.11 -0.04 2.34 2.27 2khdA16 GLU 87 HG3 0.06 -0.06 0.11 -0.04 2.34 2.41 2khdA16 LYS 88 H -0.19 0.20 -0.32 -0.55 8.42 7.56 2khdA16 LYS 88 HA -0.27 0.06 0.37 -0.75 4.32 3.72 2khdA16 LYS 88 HB2 -0.05 0.02 0.07 -0.04 1.87 1.88 2khdA16 LYS 88 HB3 -0.04 0.13 0.17 -0.04 1.79 2.01 2khdA16 LYS 88 HG2 0.02 -0.01 -0.17 -0.04 1.46 1.26 2khdA16 LYS 88 HG3 0.05 0.01 0.03 -0.04 1.46 1.51 2khdA16 LYS 88 HD2 0.07 0.03 0.06 -0.04 1.69 1.81 2khdA16 LYS 88 HD3 0.03 0.00 0.03 -0.04 1.68 1.71 2khdA16 LYS 88 HE2 0.06 0.01 0.03 -0.04 2.99 3.05 2khdA16 LYS 88 HE3 0.10 0.05 0.10 -0.04 2.99 3.20 2khdA16 LEU 89 H -0.06 0.41 -0.12 -0.55 8.37 8.05 2khdA16 LEU 89 HA -0.03 0.04 0.43 -0.75 4.35 4.04 2khdA16 LEU 89 HB2 -0.03 0.08 0.17 -0.04 1.64 1.82 2khdA16 LEU 89 HB3 -0.03 -0.00 0.02 -0.04 1.64 1.59 2khdA16 LEU 89 HG -0.02 0.05 0.08 -0.04 1.64 1.71 2khdA16 LEU 89 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.86 2khdA16 LEU 89 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 2khdA16 ILE 90 H -0.07 0.45 -0.16 -0.55 8.25 7.92 2khdA16 ILE 90 HA -0.05 0.03 0.45 -0.75 4.18 3.86 2khdA16 ILE 90 HB -0.06 0.05 0.18 -0.04 1.89 2.02 2khdA16 ILE 90 HG12 -0.03 -0.02 0.04 -0.04 1.49 1.44 2khdA16 ILE 90 HG13 -0.04 0.06 0.10 -0.04 1.21 1.29 2khdA16 ILE 90 HG23 -0.02 -0.00 -0.07 -0.04 0.93 0.79 2khdA16 ILE 90 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 2khdA16 PHE 91 H -0.04 0.73 -0.08 -0.55 8.34 8.40 2khdA16 PHE 91 HA -0.17 0.01 0.42 -0.75 4.62 4.13 2khdA16 PHE 91 HB2 -0.37 0.03 0.09 -0.04 3.15 2.85 2khdA16 PHE 91 HB3 -0.33 0.04 0.13 -0.04 3.06 2.85 2khdA16 PHE 91 HD2 -0.13 0.03 -0.14 -0.04 7.28 7.00 2khdA16 PHE 91 HE2 -0.21 -0.02 -0.07 -0.04 7.38 7.04 2khdA16 PHE 91 HZ -0.35 -0.01 -0.03 -0.04 7.32 6.88 2khdA16 GLU 92 H -0.02 0.73 -0.13 -0.55 8.60 8.63 2khdA16 GLU 92 HA -0.18 -0.01 0.42 -0.75 4.29 3.77 2khdA16 GLU 92 HB2 0.01 0.09 0.16 -0.04 2.09 2.30 2khdA16 GLU 92 HB3 -0.04 0.07 0.15 -0.04 1.99 2.13 2khdA16 GLU 92 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 2khdA16 GLU 92 HG3 -0.04 -0.05 -0.07 -0.04 2.34 2.14 2khdA16 LEU 93 H -0.12 0.47 -0.34 -0.55 8.37 7.83 2khdA16 LEU 93 HA -0.09 -0.00 0.43 -0.75 4.35 3.93 2khdA16 LEU 93 HB2 -0.07 0.04 0.15 -0.04 1.64 1.72 2khdA16 LEU 93 HB3 -0.09 0.19 0.20 -0.04 1.64 1.90 2khdA16 LEU 93 HG -0.07 -0.06 0.04 -0.04 1.64 1.51 2khdA16 LEU 93 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 2khdA16 LEU 93 HD23 -0.07 0.00 -0.17 -0.04 0.89 0.61 2khdA16 LYS 94 H -0.24 0.48 -0.15 -0.55 8.42 7.95 2khdA16 LYS 94 HA -0.18 0.00 0.45 -0.75 4.32 3.84 2khdA16 LYS 94 HB2 -0.47 0.13 0.19 -0.04 1.87 1.68 2khdA16 LYS 94 HB3 -0.27 -0.05 0.04 -0.04 1.79 1.46 2khdA16 LYS 94 HG2 -0.11 -0.05 0.04 -0.04 1.46 1.30 2khdA16 LYS 94 HG3 -0.13 0.20 0.11 -0.04 1.46 1.60 2khdA16 LYS 94 HD2 -0.05 0.00 -0.04 -0.04 1.69 1.57 2khdA16 LYS 94 HD3 -0.07 -0.03 0.00 -0.04 1.68 1.54 2khdA16 LYS 94 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2khdA16 LYS 94 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.86 2khdA16 THR 95 H -0.61 0.61 -0.14 -0.55 8.28 7.59 2khdA16 THR 95 HA -0.75 0.00 0.44 -0.75 4.39 3.32 2khdA16 THR 95 HB -0.28 -0.03 0.03 -0.04 4.32 3.99 2khdA16 THR 95 HG23 -1.63 0.03 0.01 -0.04 1.22 -0.40 2khdA16 ARG 96 H -0.19 0.64 -0.11 -0.55 8.46 8.25 2khdA16 ARG 96 HA -0.02 -0.00 0.46 -0.75 4.34 4.02 2khdA16 ARG 96 HB2 -0.08 0.13 0.21 -0.04 1.90 2.11 2khdA16 ARG 96 HB3 -0.05 -0.06 0.05 -0.04 1.80 1.70 2khdA16 ARG 96 HG2 -0.00 -0.05 0.06 -0.04 1.67 1.63 2khdA16 ARG 96 HG3 -0.05 0.16 0.12 -0.04 1.67 1.86 2khdA16 ARG 96 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.12 2khdA16 ARG 96 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.11 2khdA16 ALA 97 H -0.13 0.54 -0.24 -0.55 8.40 8.03 2khdA16 ALA 97 HA -0.05 -0.03 0.45 -0.75 4.34 3.96 2khdA16 ALA 97 HB3 -0.07 0.04 0.12 -0.04 1.41 1.46 2khdA16 LEU 98 H -0.13 0.59 -0.10 -0.55 8.37 8.18 2khdA16 LEU 98 HA -0.04 -0.00 0.42 -0.75 4.35 3.98 2khdA16 LEU 98 HB2 -0.13 0.08 0.18 -0.04 1.64 1.74 2khdA16 LEU 98 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 2khdA16 LEU 98 HG -0.14 0.12 0.10 -0.04 1.64 1.68 2khdA16 LEU 98 HD13 -0.21 -0.03 -0.08 -0.04 0.93 0.57 2khdA16 LEU 98 HD23 -0.04 -0.02 0.00 -0.04 0.89 0.79 2khdA16 ALA 99 H -0.01 0.56 -0.13 -0.55 8.40 8.26 2khdA16 ALA 99 HA 0.05 0.01 0.47 -0.75 4.34 4.12 2khdA16 ALA 99 HB3 0.09 -0.02 0.13 -0.04 1.41 1.56 2khdA16 ARG 100 H -0.03 0.68 0.04 -0.55 8.46 8.59 2khdA16 ARG 100 HA -0.07 0.01 0.43 -0.75 4.34 3.95 2khdA16 ARG 100 HB2 -0.05 0.03 0.16 -0.04 1.90 2.00 2khdA16 ARG 100 HB3 -0.08 -0.09 0.02 -0.04 1.80 1.62 2khdA16 ARG 100 HG2 -0.04 -0.03 0.15 -0.04 1.67 1.71 2khdA16 ARG 100 HG3 -0.05 -0.09 0.04 -0.04 1.67 1.53 2khdA16 ARG 100 HD2 -0.09 0.02 0.01 -0.04 3.22 3.12 2khdA16 ARG 100 HD3 -0.08 -0.05 0.01 -0.04 3.22 3.06 2khdA16 LEU 101 H -0.04 0.54 -0.22 -0.55 8.37 8.11 2khdA16 LEU 101 HA -0.01 0.01 0.32 -0.75 4.35 3.92 2khdA16 LEU 101 HB2 -0.02 0.25 -0.08 -0.04 1.64 1.75 2khdA16 LEU 101 HB3 -0.08 0.08 -0.01 -0.04 1.64 1.59 2khdA16 LEU 101 HG 0.05 -0.15 0.08 -0.04 1.64 1.58 2khdA16 LEU 101 HD13 0.02 -0.00 0.04 -0.04 0.93 0.94 2khdA16 LEU 101 HD23 0.03 -0.02 0.06 -0.04 0.89 0.92 2khdA16 GLU 102 H -0.02 0.11 -0.20 -0.55 8.60 7.95 2khdA16 GLU 102 HA -0.12 0.13 0.84 -0.75 4.29 4.39 2khdA16 GLU 102 HB2 -0.02 -0.03 0.14 -0.04 2.09 2.14 2khdA16 GLU 102 HB3 -0.01 -0.07 0.08 -0.04 1.99 1.94 2khdA16 GLU 102 HG2 -0.11 0.14 -0.34 -0.04 2.34 1.98 2khdA16 GLU 102 HG3 -0.10 -0.04 -0.02 -0.04 2.34 2.13 2khdA16 HIS 103 H 0.52 0.26 -0.04 -0.55 8.41 8.60 2khdA16 HIS 103 HA 0.09 0.19 0.59 -0.75 4.63 4.75 2khdA16 HIS 103 HB2 0.12 0.09 0.05 -0.04 3.26 3.48 2khdA16 HIS 103 HB3 0.10 -0.06 0.22 -0.04 3.20 3.42 2khdA16 HIS 103 HD2 0.07 0.04 -0.02 -0.04 6.97 7.02 2khdA16 HIS 103 HE1 0.03 0.02 0.00 -0.04 7.75 7.76 2khdA16 HIS 104 H -0.29 0.17 0.11 -0.55 8.41 7.86 2khdA16 HIS 104 HA -0.26 0.18 0.56 -0.75 4.63 4.36 2khdA16 HIS 104 HB2 -0.22 0.04 0.13 -0.04 3.26 3.18 2khdA16 HIS 104 HB3 -0.66 -0.01 0.08 -0.04 3.20 2.57 2khdA16 HIS 104 HD2 -0.12 0.03 -0.08 -0.04 6.97 6.75 2khdA16 HIS 104 HE1 -0.06 0.02 -0.01 -0.04 7.75 7.66 2khdA16 HIS 105 H -0.12 -0.03 -0.73 -0.55 8.41 6.99 2khdA16 HIS 105 HA -0.21 0.08 0.33 -0.75 4.63 4.08 2khdA16 HIS 105 HB2 -0.06 -0.03 0.03 -0.04 3.26 3.16 2khdA16 HIS 105 HB3 -0.02 0.05 0.01 -0.04 3.20 3.19 2khdA16 HIS 105 HD2 -0.07 0.00 0.03 -0.04 6.97 6.89 2khdA16 HIS 105 HE1 -0.01 0.01 0.09 -0.04 7.75 7.80 2khdA16 HIS 106 H 0.11 0.15 -0.35 -0.55 8.41 7.78 2khdA16 HIS 106 HA 0.03 0.00 0.21 -0.75 4.63 4.12 2khdA16 HIS 106 HB2 0.01 -0.01 -0.14 -0.04 3.26 3.07 2khdA16 HIS 106 HB3 0.03 0.15 -0.10 -0.04 3.20 3.24 2khdA16 HIS 106 HD2 0.01 0.01 0.00 -0.04 6.97 6.94 2khdA16 HIS 106 HE1 0.02 -0.03 0.02 -0.04 7.75 7.72 2khdA16 HIS 107 H 0.08 0.08 -0.40 -0.55 8.41 7.63 2khdA16 HIS 107 HA -0.03 0.11 0.74 -0.75 4.63 4.70 2khdA16 HIS 107 HB2 0.05 0.22 -0.17 -0.04 3.26 3.32 2khdA16 HIS 107 HB3 0.03 -0.06 -0.06 -0.04 3.20 3.07 2khdA16 HIS 107 HD2 0.01 0.01 -0.14 -0.04 6.97 6.80 2khdA16 HIS 107 HE1 0.03 -0.00 0.01 -0.04 7.75 7.75 2khdA16 HIS 108 H -0.51 0.17 0.01 -0.55 8.41 7.53 2khdA16 HIS 108 HA -0.20 0.08 0.15 -0.75 4.63 3.90 2khdA16 HIS 108 HB2 -0.25 0.01 0.07 -0.04 3.26 3.05 2khdA16 HIS 108 HB3 -0.41 0.01 0.06 -0.04 3.20 2.82 2khdA16 HIS 108 HD2 -0.11 -0.00 0.01 -0.04 6.97 6.82 2khdA16 HIS 108 HE1 -0.08 -0.00 0.00 -0.04 7.75 7.62