============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 20 1.000 -0.086 2.888 3.277 -99.200 -91.000 TYR 33 0.840 -1.790 -8.812 5.671 -99.200 -91.000 HIS 46 0.900 -7.541 7.239 -4.624 -99.200 -91.000 HIS 68 0.900 7.172 -2.682 7.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkrA1 GLY 1 HA2 -0.00 -0.10 0.13 -0.51 4.01 3.53 2dkrA1 GLY 1 HA3 -0.00 0.03 0.12 -0.51 4.01 3.65 2dkrA1 SER 2 H -0.00 0.10 0.03 -0.55 8.46 8.05 2dkrA1 SER 2 HA -0.00 0.05 0.27 -0.75 4.49 4.05 2dkrA1 SER 2 HB2 -0.00 0.03 0.13 -0.04 3.95 4.07 2dkrA1 SER 2 HB3 -0.00 -0.10 0.09 -0.04 3.93 3.88 2dkrA1 SER 3 H -0.00 0.00 -0.18 -0.55 8.46 7.73 2dkrA1 SER 3 HA -0.00 0.00 0.45 -0.75 4.49 4.19 2dkrA1 SER 3 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.94 2dkrA1 SER 3 HB3 -0.00 0.01 0.07 -0.04 3.93 3.96 2dkrA1 GLY 4 H -0.00 0.15 0.27 -0.55 8.43 8.31 2dkrA1 GLY 4 HA2 -0.00 -0.06 0.27 -0.51 4.01 3.71 2dkrA1 GLY 4 HA3 -0.00 0.23 0.83 -0.51 4.01 4.57 2dkrA1 SER 5 H -0.00 0.18 0.12 -0.55 8.46 8.22 2dkrA1 SER 5 HA -0.00 0.13 0.89 -0.75 4.49 4.75 2dkrA1 SER 5 HB2 -0.00 0.05 0.13 -0.04 3.95 4.09 2dkrA1 SER 5 HB3 -0.00 -0.13 0.06 -0.04 3.93 3.81 2dkrA1 SER 6 H -0.01 0.13 0.15 -0.55 8.46 8.18 2dkrA1 SER 6 HA -0.01 0.14 0.32 -0.75 4.49 4.19 2dkrA1 SER 6 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.04 2dkrA1 SER 6 HB3 -0.01 0.05 0.08 -0.04 3.93 4.01 2dkrA1 GLY 7 H -0.01 -0.11 -0.32 -0.55 8.43 7.44 2dkrA1 GLY 7 HA2 -0.00 0.08 0.24 -0.51 4.01 3.82 2dkrA1 GLY 7 HA3 -0.01 0.19 0.71 -0.51 4.01 4.40 2dkrA1 VAL 8 H -0.01 0.13 0.07 -0.55 8.24 7.89 2dkrA1 VAL 8 HA -0.03 0.01 0.55 -0.75 4.13 3.91 2dkrA1 VAL 8 HB -0.01 -0.04 0.01 -0.04 2.12 2.04 2dkrA1 VAL 8 HG13 0.00 0.02 0.08 -0.04 0.97 1.03 2dkrA1 VAL 8 HG23 -0.02 -0.01 -0.33 -0.04 0.95 0.55 2dkrA1 VAL 9 H -0.06 0.66 0.22 -0.55 8.24 8.51 2dkrA1 VAL 9 HA -0.08 0.18 0.77 -0.75 4.13 4.25 2dkrA1 VAL 9 HB -0.13 0.05 0.22 -0.04 2.12 2.22 2dkrA1 VAL 9 HG13 -0.32 -0.03 -0.21 -0.04 0.97 0.37 2dkrA1 VAL 9 HG23 -0.08 0.03 -0.15 -0.04 0.95 0.71 2dkrA1 GLU 10 H -0.03 0.30 0.06 -0.55 8.60 8.39 2dkrA1 GLU 10 HA -0.03 0.22 0.96 -0.75 4.29 4.68 2dkrA1 GLU 10 HB2 0.01 -0.06 0.01 -0.04 2.09 2.01 2dkrA1 GLU 10 HB3 0.03 0.01 0.14 -0.04 1.99 2.13 2dkrA1 GLU 10 HG2 0.01 0.19 -0.07 -0.04 2.34 2.42 2dkrA1 GLU 10 HG3 0.00 -0.11 -0.11 -0.04 2.34 2.08 2dkrA1 LEU 11 H -0.03 0.21 0.16 -0.55 8.37 8.16 2dkrA1 LEU 11 HA 0.01 0.26 0.85 -0.75 4.35 4.72 2dkrA1 LEU 11 HB2 0.02 -0.09 -0.03 -0.04 1.64 1.49 2dkrA1 LEU 11 HB3 0.02 0.08 -0.02 -0.04 1.64 1.69 2dkrA1 LEU 11 HG -0.19 -0.04 -0.38 -0.04 1.64 0.99 2dkrA1 LEU 11 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 2dkrA1 LEU 11 HD23 -0.19 0.02 -0.13 -0.04 0.89 0.54 2dkrA1 PRO 12 HA 0.03 0.12 0.55 -0.51 4.44 4.63 2dkrA1 PRO 12 HB2 0.03 0.03 -0.02 -0.04 2.28 2.28 2dkrA1 PRO 12 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 2dkrA1 PRO 12 HG2 0.05 -0.01 0.15 -0.04 2.03 2.17 2dkrA1 PRO 12 HG3 0.06 0.07 0.10 -0.04 2.03 2.21 2dkrA1 PRO 12 HD2 0.07 0.04 0.20 -0.04 3.68 3.95 2dkrA1 PRO 12 HD3 0.09 0.22 0.21 -0.04 3.65 4.13 2dkrA1 LYS 13 H 0.02 0.34 0.07 -0.55 8.42 8.30 2dkrA1 LYS 13 HA 0.02 0.01 0.33 -0.75 4.32 3.94 2dkrA1 LYS 13 HB2 0.02 -0.05 -0.26 -0.04 1.87 1.54 2dkrA1 LYS 13 HB3 0.02 -0.14 -0.19 -0.04 1.79 1.43 2dkrA1 LYS 13 HG2 0.01 -0.01 -0.20 -0.04 1.46 1.22 2dkrA1 LYS 13 HG3 0.01 -0.01 -0.34 -0.04 1.46 1.08 2dkrA1 LYS 13 HD2 0.03 -0.07 -0.14 -0.04 1.69 1.46 2dkrA1 LYS 13 HD3 0.02 0.16 -0.18 -0.04 1.68 1.64 2dkrA1 LYS 13 HE2 0.01 -0.07 -0.22 -0.04 2.99 2.66 2dkrA1 LYS 13 HE3 0.01 -0.04 -0.17 -0.04 2.99 2.75 2dkrA1 THR 14 H 0.02 0.24 0.16 -0.55 8.28 8.15 2dkrA1 THR 14 HA 0.01 0.13 0.77 -0.75 4.39 4.54 2dkrA1 THR 14 HB 0.01 -0.09 0.04 -0.04 4.32 4.24 2dkrA1 THR 14 HG23 0.02 0.04 -0.31 -0.04 1.22 0.93 2dkrA1 ASP 15 H 0.00 0.21 0.10 -0.55 8.40 8.17 2dkrA1 ASP 15 HA -0.01 0.07 0.30 -0.75 4.63 4.24 2dkrA1 ASP 15 HB2 -0.00 0.03 0.13 -0.04 2.71 2.83 2dkrA1 ASP 15 HB3 -0.00 -0.02 0.06 -0.04 2.70 2.69 2dkrA1 GLU 16 H -0.00 -0.01 -0.48 -0.55 8.60 7.56 2dkrA1 GLU 16 HA -0.01 -0.01 0.33 -0.75 4.29 3.85 2dkrA1 GLU 16 HB2 0.01 -0.00 0.05 -0.04 2.09 2.10 2dkrA1 GLU 16 HB3 0.00 0.01 -0.04 -0.04 1.99 1.93 2dkrA1 GLU 16 HG2 0.00 -0.05 0.03 -0.04 2.34 2.29 2dkrA1 GLU 16 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 2dkrA1 GLY 17 H -0.00 0.56 -0.14 -0.55 8.43 8.30 2dkrA1 GLY 17 HA2 -0.04 0.03 0.30 -0.51 4.01 3.80 2dkrA1 GLY 17 HA3 -0.04 0.13 0.95 -0.51 4.01 4.54 2dkrA1 LEU 18 H -0.11 0.08 0.20 -0.55 8.37 8.00 2dkrA1 LEU 18 HA 0.05 0.27 0.87 -0.75 4.35 4.79 2dkrA1 LEU 18 HB2 -0.24 -0.03 0.13 -0.04 1.64 1.45 2dkrA1 LEU 18 HB3 0.35 0.00 -0.03 -0.04 1.64 1.93 2dkrA1 LEU 18 HG 0.29 0.02 -0.07 -0.04 1.64 1.85 2dkrA1 LEU 18 HD13 0.10 0.02 -0.13 -0.04 0.93 0.87 2dkrA1 LEU 18 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.72 2dkrA1 GLY 19 H -0.12 0.07 0.19 -0.55 8.43 8.03 2dkrA1 GLY 19 HA2 -0.02 0.11 0.33 -0.51 4.01 3.93 2dkrA1 GLY 19 HA3 0.04 0.02 0.78 -0.51 4.01 4.34 2dkrA1 PHE 20 H -0.26 0.11 0.14 -0.55 8.34 7.77 2dkrA1 PHE 20 HA 0.01 0.20 0.86 -0.75 4.62 4.94 2dkrA1 PHE 20 HB2 0.01 0.06 -0.02 -0.04 3.15 3.15 2dkrA1 PHE 20 HB3 0.00 0.00 -0.33 -0.04 3.06 2.69 2dkrA1 PHE 20 HD2 -0.00 0.02 -0.47 -0.04 7.28 6.79 2dkrA1 PHE 20 HE2 -0.01 0.01 -0.14 -0.04 7.38 7.19 2dkrA1 PHE 20 HZ -0.01 0.03 -0.10 -0.04 7.32 7.20 2dkrA1 ASN 21 H 0.19 0.64 0.32 -0.55 8.53 9.14 2dkrA1 ASN 21 HA 0.02 0.20 1.00 -0.75 4.76 5.23 2dkrA1 ASN 21 HB2 0.08 -0.12 0.15 -0.04 2.88 2.95 2dkrA1 ASN 21 HB3 0.05 0.05 0.04 -0.04 2.79 2.90 2dkrA1 ASN 21 HD21 -0.03 0.01 -0.09 -0.04 7.03 6.88 2dkrA1 ASN 21 HD22 -0.02 0.03 0.02 -0.04 7.74 7.73 2dkrA1 ILE 22 H 0.11 0.26 0.21 -0.55 8.25 8.28 2dkrA1 ILE 22 HA 0.05 0.19 1.11 -0.75 4.18 4.77 2dkrA1 ILE 22 HB -0.14 0.05 -0.02 -0.04 1.89 1.73 2dkrA1 ILE 22 HG12 0.17 -0.04 0.02 -0.04 1.49 1.60 2dkrA1 ILE 22 HG13 -0.04 0.01 -0.01 -0.04 1.21 1.13 2dkrA1 ILE 22 HG23 0.18 0.02 -0.30 -0.04 0.93 0.80 2dkrA1 ILE 22 HD13 0.02 0.00 -0.12 -0.04 0.88 0.75 2dkrA1 MET 23 H -0.14 0.34 0.27 -0.55 8.47 8.39 2dkrA1 MET 23 HA 0.05 0.21 0.96 -0.75 4.52 4.98 2dkrA1 MET 23 HB2 0.01 0.00 0.09 -0.04 2.15 2.21 2dkrA1 MET 23 HB3 0.03 -0.01 -0.09 -0.04 2.03 1.91 2dkrA1 MET 23 HG2 0.03 -0.02 -0.00 -0.04 2.63 2.59 2dkrA1 MET 23 HG3 -0.23 0.02 -0.15 -0.04 2.56 2.15 2dkrA1 MET 23 HE3 0.20 0.01 -0.04 -0.04 2.10 2.24 2dkrA1 GLY 24 H 0.03 0.17 0.17 -0.55 8.43 8.27 2dkrA1 GLY 24 HA2 -0.03 -0.01 0.31 -0.51 4.01 3.77 2dkrA1 GLY 24 HA3 -0.15 0.23 0.85 -0.51 4.01 4.43 2dkrA1 GLY 25 H -0.08 0.21 0.19 -0.55 8.43 8.19 2dkrA1 GLY 25 HA2 -0.05 0.22 0.35 -0.51 4.01 4.02 2dkrA1 GLY 25 HA3 0.04 0.03 1.05 -0.51 4.01 4.61 2dkrA1 LYS 26 H -0.03 0.22 0.25 -0.55 8.42 8.31 2dkrA1 LYS 26 HA -0.01 0.01 0.37 -0.75 4.32 3.93 2dkrA1 LYS 26 HB2 -0.00 0.15 -0.22 -0.04 1.87 1.75 2dkrA1 LYS 26 HB3 0.00 0.08 0.05 -0.04 1.79 1.88 2dkrA1 LYS 26 HG2 0.00 0.01 -0.01 -0.04 1.46 1.42 2dkrA1 LYS 26 HG3 0.00 -0.03 0.10 -0.04 1.46 1.49 2dkrA1 LYS 26 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.63 2dkrA1 LYS 26 HD3 -0.00 0.08 -0.01 -0.04 1.68 1.71 2dkrA1 LYS 26 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.91 2dkrA1 LYS 26 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2dkrA1 GLU 27 H -0.00 -0.15 -0.24 -0.55 8.60 7.66 2dkrA1 GLU 27 HA 0.01 0.31 0.91 -0.75 4.29 4.76 2dkrA1 GLU 27 HB2 0.01 -0.13 -0.11 -0.04 2.09 1.82 2dkrA1 GLU 27 HB3 0.01 0.05 -0.05 -0.04 1.99 1.97 2dkrA1 GLU 27 HG2 0.02 0.20 -0.29 -0.04 2.34 2.23 2dkrA1 GLU 27 HG3 0.02 -0.00 -0.06 -0.04 2.34 2.26 2dkrA1 GLN 28 H -0.00 -0.13 0.08 -0.55 8.47 7.88 2dkrA1 GLN 28 HA 0.01 0.32 0.85 -0.75 4.36 4.79 2dkrA1 GLN 28 HB2 0.01 0.09 0.13 -0.04 2.15 2.35 2dkrA1 GLN 28 HB3 0.01 0.00 -0.04 -0.04 2.02 1.95 2dkrA1 GLN 28 HG2 -0.00 -0.20 0.00 -0.04 2.40 2.16 2dkrA1 GLN 28 HG3 0.02 0.08 -0.24 -0.04 2.39 2.20 2dkrA1 GLN 28 HE21 -0.00 -0.13 -0.03 -0.04 6.97 6.77 2dkrA1 GLN 28 HE22 0.02 0.04 -0.05 -0.04 7.69 7.66 2dkrA1 ASN 29 H 0.00 -0.01 -0.26 -0.55 8.53 7.71 2dkrA1 ASN 29 HA 0.01 0.02 0.24 -0.75 4.76 4.28 2dkrA1 ASN 29 HB2 0.01 -0.01 -0.15 -0.04 2.88 2.69 2dkrA1 ASN 29 HB3 0.01 0.28 0.07 -0.04 2.79 3.11 2dkrA1 ASN 29 HD21 0.01 -0.03 0.00 -0.04 7.03 6.97 2dkrA1 ASN 29 HD22 0.01 0.01 0.01 -0.04 7.74 7.72 2dkrA1 SER 30 H -0.00 -0.15 -0.01 -0.55 8.46 7.76 2dkrA1 SER 30 HA 0.04 0.29 0.84 -0.75 4.49 4.90 2dkrA1 SER 30 HB2 0.01 -0.22 -0.09 -0.04 3.95 3.61 2dkrA1 SER 30 HB3 0.08 0.15 -0.01 -0.04 3.93 4.10 2dkrA1 PRO 31 HA -0.00 0.06 0.52 -0.51 4.44 4.51 2dkrA1 PRO 31 HB2 0.09 0.10 -0.03 -0.04 2.28 2.40 2dkrA1 PRO 31 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 2dkrA1 PRO 31 HG2 0.24 0.04 0.05 -0.04 2.03 2.32 2dkrA1 PRO 31 HG3 0.08 0.07 0.08 -0.04 2.03 2.22 2dkrA1 PRO 31 HD2 0.13 0.10 0.23 -0.04 3.68 4.10 2dkrA1 PRO 31 HD3 0.06 0.18 0.18 -0.04 3.65 4.02 2dkrA1 ILE 32 H -0.05 0.16 0.24 -0.55 8.25 8.05 2dkrA1 ILE 32 HA -0.32 0.14 0.64 -0.75 4.18 3.88 2dkrA1 ILE 32 HB -0.09 0.08 0.16 -0.04 1.89 2.00 2dkrA1 ILE 32 HG12 -0.18 -0.06 -0.04 -0.04 1.49 1.17 2dkrA1 ILE 32 HG13 -0.10 -0.02 0.14 -0.04 1.21 1.19 2dkrA1 ILE 32 HG23 -0.18 0.01 -0.11 -0.04 0.93 0.61 2dkrA1 ILE 32 HD13 -0.09 0.03 -0.13 -0.04 0.88 0.66 2dkrA1 TYR 33 H -0.52 0.27 0.31 -0.55 8.29 7.79 2dkrA1 TYR 33 HA -0.05 0.17 0.75 -0.75 4.56 4.68 2dkrA1 TYR 33 HB2 -0.02 -0.09 -0.24 -0.04 3.06 2.66 2dkrA1 TYR 33 HB3 -0.03 0.07 -0.30 -0.04 2.98 2.68 2dkrA1 TYR 33 HD2 -0.01 -0.02 -0.51 -0.04 7.15 6.57 2dkrA1 TYR 33 HE2 0.00 -0.04 -0.07 -0.04 6.85 6.69 2dkrA1 ILE 34 H 0.16 0.37 0.06 -0.55 8.25 8.29 2dkrA1 ILE 34 HA 0.12 0.24 0.72 -0.75 4.18 4.50 2dkrA1 ILE 34 HB 0.06 -0.08 0.01 -0.04 1.89 1.84 2dkrA1 ILE 34 HG12 -0.03 0.16 0.02 -0.04 1.49 1.60 2dkrA1 ILE 34 HG13 -0.06 -0.06 -0.12 -0.04 1.21 0.93 2dkrA1 ILE 34 HG23 0.11 -0.03 -0.34 -0.04 0.93 0.63 2dkrA1 ILE 34 HD13 -0.19 0.00 -0.18 -0.04 0.88 0.47 2dkrA1 SER 35 H 0.14 0.49 0.33 -0.55 8.46 8.88 2dkrA1 SER 35 HA 0.22 0.11 0.46 -0.75 4.49 4.52 2dkrA1 SER 35 HB2 0.10 0.03 -0.04 -0.04 3.95 4.00 2dkrA1 SER 35 HB3 0.09 -0.06 -0.01 -0.04 3.93 3.91 2dkrA1 ARG 36 H 0.10 0.17 0.09 -0.55 8.46 8.27 2dkrA1 ARG 36 HA 0.06 0.21 0.74 -0.75 4.34 4.59 2dkrA1 ARG 36 HB2 0.05 0.02 -0.24 -0.04 1.90 1.68 2dkrA1 ARG 36 HB3 0.05 -0.06 -0.09 -0.04 1.80 1.65 2dkrA1 ARG 36 HG2 0.04 0.04 0.12 -0.04 1.67 1.82 2dkrA1 ARG 36 HG3 0.03 0.01 -0.03 -0.04 1.67 1.64 2dkrA1 ARG 36 HD2 0.03 -0.05 -0.18 -0.04 3.22 2.97 2dkrA1 ARG 36 HD3 0.04 -0.01 -0.37 -0.04 3.22 2.83 2dkrA1 VAL 37 H 0.05 0.26 0.14 -0.55 8.24 8.14 2dkrA1 VAL 37 HA 0.09 0.15 1.02 -0.75 4.13 4.63 2dkrA1 VAL 37 HB 0.04 0.01 0.05 -0.04 2.12 2.18 2dkrA1 VAL 37 HG13 0.06 0.10 -0.01 -0.04 0.97 1.07 2dkrA1 VAL 37 HG23 0.06 -0.07 -0.33 -0.04 0.95 0.57 2dkrA1 ILE 38 H 0.06 0.49 0.20 -0.55 8.25 8.45 2dkrA1 ILE 38 HA 0.03 0.19 0.58 -0.75 4.18 4.23 2dkrA1 ILE 38 HB 0.03 -0.12 0.19 -0.04 1.89 1.95 2dkrA1 ILE 38 HG12 0.03 0.12 -0.10 -0.04 1.49 1.50 2dkrA1 ILE 38 HG13 0.00 -0.03 0.01 -0.04 1.21 1.15 2dkrA1 ILE 38 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 2dkrA1 ILE 38 HD13 0.01 0.04 -0.19 -0.04 0.88 0.70 2dkrA1 PRO 39 HA 0.02 0.12 0.40 -0.51 4.44 4.47 2dkrA1 PRO 39 HB2 0.01 0.05 0.11 -0.04 2.28 2.41 2dkrA1 PRO 39 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 2dkrA1 PRO 39 HG2 0.01 0.03 -0.01 -0.04 2.03 2.03 2dkrA1 PRO 39 HG3 0.01 0.05 0.08 -0.04 2.03 2.14 2dkrA1 PRO 39 HD2 0.02 0.03 0.22 -0.04 3.68 3.90 2dkrA1 PRO 39 HD3 0.02 0.29 0.30 -0.04 3.65 4.22 2dkrA1 GLY 40 H 0.02 -0.10 -0.89 -0.55 8.43 6.92 2dkrA1 GLY 40 HA2 0.02 0.22 0.55 -0.51 4.01 4.28 2dkrA1 GLY 40 HA3 0.01 0.02 0.27 -0.51 4.01 3.80 2dkrA1 GLY 41 H 0.03 0.28 -0.01 -0.55 8.43 8.19 2dkrA1 GLY 41 HA2 0.02 0.28 0.84 -0.51 4.01 4.65 2dkrA1 GLY 41 HA3 0.03 -0.06 0.34 -0.51 4.01 3.81 2dkrA1 VAL 42 H 0.03 0.16 -0.03 -0.55 8.24 7.85 2dkrA1 VAL 42 HA 0.05 0.08 0.36 -0.75 4.13 3.86 2dkrA1 VAL 42 HB 0.06 0.08 0.26 -0.04 2.12 2.48 2dkrA1 VAL 42 HG13 0.07 -0.01 0.01 -0.04 0.97 0.99 2dkrA1 VAL 42 HG23 0.03 0.01 0.07 -0.04 0.95 1.03 2dkrA1 ALA 43 H 0.08 0.67 0.09 -0.55 8.40 8.70 2dkrA1 ALA 43 HA 0.06 0.02 0.37 -0.75 4.34 4.03 2dkrA1 ALA 43 HB3 0.10 0.04 0.00 -0.04 1.41 1.52 2dkrA1 ASP 44 H 0.07 0.07 -0.09 -0.55 8.40 7.89 2dkrA1 ASP 44 HA 0.05 0.00 0.34 -0.75 4.63 4.27 2dkrA1 ASP 44 HB2 0.04 0.13 0.16 -0.04 2.71 3.01 2dkrA1 ASP 44 HB3 0.04 -0.14 0.09 -0.04 2.70 2.65 2dkrA1 ARG 45 H 0.06 0.47 -0.37 -0.55 8.46 8.06 2dkrA1 ARG 45 HA 0.03 0.01 0.36 -0.75 4.34 3.98 2dkrA1 ARG 45 HB2 0.06 0.10 0.11 -0.04 1.90 2.12 2dkrA1 ARG 45 HB3 0.03 -0.05 -0.01 -0.04 1.80 1.72 2dkrA1 ARG 45 HG2 0.02 -0.04 -0.09 -0.04 1.67 1.52 2dkrA1 ARG 45 HG3 0.03 0.09 -0.13 -0.04 1.67 1.62 2dkrA1 ARG 45 HD2 0.02 -0.01 -0.33 -0.04 3.22 2.86 2dkrA1 ARG 45 HD3 0.04 -0.08 -0.35 -0.04 3.22 2.79 2dkrA1 HIS 46 H 0.14 0.60 0.00 -0.55 8.41 8.61 2dkrA1 HIS 46 HA 0.01 -0.01 0.43 -0.75 4.63 4.30 2dkrA1 HIS 46 HB2 0.02 -0.03 0.09 -0.04 3.26 3.30 2dkrA1 HIS 46 HB3 0.02 -0.07 0.16 -0.04 3.20 3.26 2dkrA1 HIS 46 HD2 0.01 -0.02 0.00 -0.04 6.97 6.93 2dkrA1 HIS 46 HE1 -0.00 0.01 -0.12 -0.04 7.75 7.60 2dkrA1 GLY 47 H 0.17 0.55 -0.01 -0.55 8.43 8.60 2dkrA1 GLY 47 HA2 0.08 -0.03 0.29 -0.51 4.01 3.83 2dkrA1 GLY 47 HA3 0.06 0.19 0.69 -0.51 4.01 4.44 2dkrA1 GLY 48 H 0.07 0.04 0.04 -0.55 8.43 8.04 2dkrA1 GLY 48 HA2 0.05 0.13 0.40 -0.51 4.01 4.08 2dkrA1 GLY 48 HA3 0.04 0.05 0.21 -0.51 4.01 3.80 2dkrA1 LEU 49 H -0.01 0.06 0.08 -0.55 8.37 7.95 2dkrA1 LEU 49 HA -0.05 0.18 0.80 -0.75 4.35 4.53 2dkrA1 LEU 49 HB2 -0.04 -0.05 0.04 -0.04 1.64 1.54 2dkrA1 LEU 49 HB3 -0.12 0.01 -0.07 -0.04 1.64 1.42 2dkrA1 LEU 49 HG -0.14 -0.02 -0.14 -0.04 1.64 1.30 2dkrA1 LEU 49 HD13 -0.27 -0.01 -0.10 -0.04 0.93 0.51 2dkrA1 LEU 49 HD23 -0.18 0.04 -0.14 -0.04 0.89 0.57 2dkrA1 LYS 50 H -0.02 0.24 0.15 -0.55 8.42 8.23 2dkrA1 LYS 50 HA 0.02 0.14 0.72 -0.75 4.32 4.44 2dkrA1 LYS 50 HB2 -0.00 0.03 -0.11 -0.04 1.87 1.74 2dkrA1 LYS 50 HB3 0.00 0.05 -0.03 -0.04 1.79 1.78 2dkrA1 LYS 50 HG2 0.01 0.01 -0.06 -0.04 1.46 1.38 2dkrA1 LYS 50 HG3 0.01 -0.01 -0.72 -0.04 1.46 0.70 2dkrA1 LYS 50 HD2 0.00 0.02 -0.19 -0.04 1.69 1.49 2dkrA1 LYS 50 HD3 0.00 0.01 -0.10 -0.04 1.68 1.55 2dkrA1 LYS 50 HE2 0.02 -0.05 -0.22 -0.04 2.99 2.69 2dkrA1 LYS 50 HE3 0.01 0.03 -0.12 -0.04 2.99 2.87 2dkrA1 ARG 51 H 0.02 0.13 0.06 -0.55 8.46 8.11 2dkrA1 ARG 51 HA 0.04 0.11 0.31 -0.75 4.34 4.05 2dkrA1 ARG 51 HB2 0.03 -0.10 0.01 -0.04 1.90 1.80 2dkrA1 ARG 51 HB3 0.01 -0.03 0.16 -0.04 1.80 1.89 2dkrA1 ARG 51 HG2 -0.03 -0.03 -0.24 -0.04 1.67 1.32 2dkrA1 ARG 51 HG3 0.03 0.23 0.02 -0.04 1.67 1.91 2dkrA1 ARG 51 HD2 0.00 0.00 0.04 -0.04 3.22 3.23 2dkrA1 ARG 51 HD3 0.02 -0.04 0.08 -0.04 3.22 3.24 2dkrA1 GLY 52 H 0.02 0.21 0.30 -0.55 8.43 8.42 2dkrA1 GLY 52 HA2 -0.23 0.00 0.34 -0.51 4.01 3.61 2dkrA1 GLY 52 HA3 -0.09 0.22 0.88 -0.51 4.01 4.50 2dkrA1 ASP 53 H -0.01 0.51 -0.00 -0.55 8.40 8.34 2dkrA1 ASP 53 HA -0.01 0.10 0.43 -0.75 4.63 4.39 2dkrA1 ASP 53 HB2 -0.03 -0.09 0.18 -0.04 2.71 2.73 2dkrA1 ASP 53 HB3 -0.04 0.01 0.00 -0.04 2.70 2.63 2dkrA1 GLN 54 H 0.01 0.18 0.32 -0.55 8.47 8.42 2dkrA1 GLN 54 HA 0.10 0.19 0.82 -0.75 4.36 4.73 2dkrA1 GLN 54 HB2 0.05 0.06 0.16 -0.04 2.15 2.38 2dkrA1 GLN 54 HB3 0.02 -0.10 0.15 -0.04 2.02 2.05 2dkrA1 GLN 54 HG2 0.03 0.10 -0.07 -0.04 2.40 2.41 2dkrA1 GLN 54 HG3 0.11 -0.01 -0.11 -0.04 2.39 2.35 2dkrA1 GLN 54 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.94 2dkrA1 GLN 54 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 2dkrA1 LEU 55 H -0.01 0.55 0.21 -0.55 8.37 8.57 2dkrA1 LEU 55 HA -0.06 0.17 0.55 -0.75 4.35 4.25 2dkrA1 LEU 55 HB2 -0.09 -0.00 -0.06 -0.04 1.64 1.44 2dkrA1 LEU 55 HB3 -0.07 -0.04 0.04 -0.04 1.64 1.53 2dkrA1 LEU 55 HG -0.06 -0.06 -0.35 -0.04 1.64 1.13 2dkrA1 LEU 55 HD13 -0.13 0.02 -0.11 -0.04 0.93 0.68 2dkrA1 LEU 55 HD23 -0.06 -0.02 -0.15 -0.04 0.89 0.62 2dkrA1 LEU 56 H -0.04 0.56 0.29 -0.55 8.37 8.64 2dkrA1 LEU 56 HA -0.02 0.08 0.55 -0.75 4.35 4.21 2dkrA1 LEU 56 HB2 -0.02 -0.04 -0.04 -0.04 1.64 1.50 2dkrA1 LEU 56 HB3 -0.02 -0.03 -0.06 -0.04 1.64 1.50 2dkrA1 LEU 56 HG -0.02 0.10 -0.13 -0.04 1.64 1.55 2dkrA1 LEU 56 HD13 -0.01 0.02 -0.21 -0.04 0.93 0.69 2dkrA1 LEU 56 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 2dkrA1 SER 57 H -0.03 0.30 0.17 -0.55 8.46 8.35 2dkrA1 SER 57 HA -0.02 0.03 0.61 -0.75 4.49 4.36 2dkrA1 SER 57 HB2 -0.02 -0.06 -0.18 -0.04 3.95 3.65 2dkrA1 SER 57 HB3 -0.01 0.10 -0.39 -0.04 3.93 3.58 2dkrA1 VAL 58 H -0.01 0.60 0.25 -0.55 8.24 8.53 2dkrA1 VAL 58 HA -0.02 0.38 1.20 -0.75 4.13 4.94 2dkrA1 VAL 58 HB 0.00 0.02 0.06 -0.04 2.12 2.16 2dkrA1 VAL 58 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 2dkrA1 VAL 58 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.72 2dkrA1 ASN 59 H -0.01 0.65 0.35 -0.55 8.53 8.97 2dkrA1 ASN 59 HA 0.00 0.00 0.37 -0.75 4.76 4.38 2dkrA1 ASN 59 HB2 0.01 0.09 -0.31 -0.04 2.88 2.62 2dkrA1 ASN 59 HB3 0.01 0.07 0.20 -0.04 2.79 3.02 2dkrA1 ASN 59 HD21 0.02 -0.09 -0.40 -0.04 7.03 6.52 2dkrA1 ASN 59 HD22 0.02 0.05 -0.09 -0.04 7.74 7.68 2dkrA1 GLY 60 H -0.01 0.03 -0.39 -0.55 8.43 7.52 2dkrA1 GLY 60 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.60 2dkrA1 GLY 60 HA3 -0.00 0.11 0.36 -0.51 4.01 3.98 2dkrA1 VAL 61 H -0.00 0.14 -0.44 -0.55 8.24 7.39 2dkrA1 VAL 61 HA -0.00 0.16 0.88 -0.75 4.13 4.41 2dkrA1 VAL 61 HB 0.00 0.07 0.06 -0.04 2.12 2.21 2dkrA1 VAL 61 HG13 0.00 -0.03 -0.13 -0.04 0.97 0.78 2dkrA1 VAL 61 HG23 0.00 0.07 -0.21 -0.04 0.95 0.77 2dkrA1 SER 62 H -0.00 0.21 0.07 -0.55 8.46 8.19 2dkrA1 SER 62 HA -0.01 0.04 0.51 -0.75 4.49 4.28 2dkrA1 SER 62 HB2 -0.00 0.05 0.13 -0.04 3.95 4.08 2dkrA1 SER 62 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.91 2dkrA1 VAL 63 H -0.01 0.31 0.40 -0.55 8.24 8.39 2dkrA1 VAL 63 HA -0.01 0.19 0.74 -0.75 4.13 4.29 2dkrA1 VAL 63 HB -0.03 -0.03 -0.08 -0.04 2.12 1.95 2dkrA1 VAL 63 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 2dkrA1 VAL 63 HG23 -0.03 0.03 -0.27 -0.04 0.95 0.64 2dkrA1 GLU 64 H -0.02 0.31 0.20 -0.55 8.60 8.55 2dkrA1 GLU 64 HA -0.02 0.02 0.44 -0.75 4.29 3.98 2dkrA1 GLU 64 HB2 -0.01 -0.06 0.14 -0.04 2.09 2.12 2dkrA1 GLU 64 HB3 -0.01 -0.00 0.05 -0.04 1.99 1.98 2dkrA1 GLU 64 HG2 -0.02 0.19 0.40 -0.04 2.34 2.88 2dkrA1 GLU 64 HG3 -0.01 -0.05 0.15 -0.04 2.34 2.39 2dkrA1 GLY 65 H -0.01 0.02 -0.63 -0.55 8.43 7.27 2dkrA1 GLY 65 HA2 -0.00 0.17 0.80 -0.51 4.01 4.46 2dkrA1 GLY 65 HA3 -0.00 -0.03 0.29 -0.51 4.01 3.76 2dkrA1 GLU 66 H -0.01 0.49 -0.25 -0.55 8.60 8.29 2dkrA1 GLU 66 HA 0.00 0.08 0.60 -0.75 4.29 4.21 2dkrA1 GLU 66 HB2 -0.00 0.04 0.01 -0.04 2.09 2.09 2dkrA1 GLU 66 HB3 0.01 -0.12 0.12 -0.04 1.99 1.95 2dkrA1 GLU 66 HG2 -0.00 -0.04 -0.54 -0.04 2.34 1.72 2dkrA1 GLU 66 HG3 0.00 -0.02 -0.00 -0.04 2.34 2.28 2dkrA1 GLN 67 H 0.01 0.11 0.13 -0.55 8.47 8.17 2dkrA1 GLN 67 HA 0.02 0.30 0.48 -0.75 4.36 4.41 2dkrA1 GLN 67 HB2 0.02 0.06 0.13 -0.04 2.15 2.31 2dkrA1 GLN 67 HB3 0.03 -0.16 0.04 -0.04 2.02 1.89 2dkrA1 GLN 67 HG2 0.02 -0.05 0.07 -0.04 2.40 2.40 2dkrA1 GLN 67 HG3 0.04 -0.07 0.23 -0.04 2.39 2.54 2dkrA1 GLN 67 HE21 0.01 -0.11 0.02 -0.04 6.97 6.85 2dkrA1 GLN 67 HE22 0.01 0.11 0.04 -0.04 7.69 7.81 2dkrA1 HIS 68 H 0.10 0.37 0.31 -0.55 8.41 8.64 2dkrA1 HIS 68 HA -0.01 0.04 0.31 -0.75 4.63 4.22 2dkrA1 HIS 68 HB2 -0.02 0.34 0.35 -0.04 3.26 3.89 2dkrA1 HIS 68 HB3 -0.01 -0.08 0.18 -0.04 3.20 3.24 2dkrA1 HIS 68 HD2 -0.03 0.09 0.04 -0.04 6.97 7.03 2dkrA1 HIS 68 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.65 2dkrA1 GLU 69 H 0.09 0.13 -0.14 -0.55 8.60 8.13 2dkrA1 GLU 69 HA 0.02 0.04 0.31 -0.75 4.29 3.91 2dkrA1 GLU 69 HB2 0.02 -0.05 0.03 -0.04 2.09 2.05 2dkrA1 GLU 69 HB3 0.01 0.06 -0.02 -0.04 1.99 1.99 2dkrA1 GLU 69 HG2 -0.01 -0.04 0.08 -0.04 2.34 2.32 2dkrA1 GLU 69 HG3 -0.01 0.06 0.03 -0.04 2.34 2.38 2dkrA1 LYS 70 H 0.04 0.15 -0.34 -0.55 8.42 7.72 2dkrA1 LYS 70 HA 0.02 0.01 0.34 -0.75 4.32 3.94 2dkrA1 LYS 70 HB2 0.02 -0.06 0.11 -0.04 1.87 1.90 2dkrA1 LYS 70 HB3 0.02 0.23 0.10 -0.04 1.79 2.09 2dkrA1 LYS 70 HG2 0.01 0.07 -0.05 -0.04 1.46 1.45 2dkrA1 LYS 70 HG3 0.01 -0.01 -0.36 -0.04 1.46 1.06 2dkrA1 LYS 70 HD2 0.01 0.01 -0.09 -0.04 1.69 1.58 2dkrA1 LYS 70 HD3 0.01 -0.06 0.04 -0.04 1.68 1.63 2dkrA1 LYS 70 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2dkrA1 LYS 70 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 2dkrA1 ALA 71 H 0.05 0.33 -0.10 -0.55 8.40 8.13 2dkrA1 ALA 71 HA 0.02 -0.03 0.30 -0.75 4.34 3.89 2dkrA1 ALA 71 HB3 0.01 -0.00 0.03 -0.04 1.41 1.40 2dkrA1 VAL 72 H 0.15 0.42 -0.23 -0.55 8.24 8.03 2dkrA1 VAL 72 HA 0.08 -0.04 0.34 -0.75 4.13 3.76 2dkrA1 VAL 72 HB 0.05 0.18 0.13 -0.04 2.12 2.44 2dkrA1 VAL 72 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.82 2dkrA1 VAL 72 HG23 0.12 -0.03 -0.05 -0.04 0.95 0.96 2dkrA1 GLU 73 H 0.04 0.59 -0.08 -0.55 8.60 8.61 2dkrA1 GLU 73 HA 0.02 -0.01 0.38 -0.75 4.29 3.92 2dkrA1 GLU 73 HB2 0.02 0.13 0.17 -0.04 2.09 2.36 2dkrA1 GLU 73 HB3 0.01 -0.04 0.02 -0.04 1.99 1.95 2dkrA1 GLU 73 HG2 0.02 0.25 -0.06 -0.04 2.34 2.51 2dkrA1 GLU 73 HG3 0.01 -0.06 -0.04 -0.04 2.34 2.21 2dkrA1 LEU 74 H 0.03 0.62 -0.10 -0.55 8.37 8.38 2dkrA1 LEU 74 HA 0.02 0.02 0.35 -0.75 4.35 3.99 2dkrA1 LEU 74 HB2 0.03 0.06 0.11 -0.04 1.64 1.80 2dkrA1 LEU 74 HB3 0.02 -0.01 -0.10 -0.04 1.64 1.50 2dkrA1 LEU 74 HG 0.02 0.25 -0.10 -0.04 1.64 1.77 2dkrA1 LEU 74 HD13 0.01 0.00 -0.10 -0.04 0.93 0.79 2dkrA1 LEU 74 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2dkrA1 LEU 75 H 0.04 0.56 -0.08 -0.55 8.37 8.35 2dkrA1 LEU 75 HA 0.05 -0.10 0.29 -0.75 4.35 3.83 2dkrA1 LEU 75 HB2 0.06 0.20 0.14 -0.04 1.64 2.00 2dkrA1 LEU 75 HB3 0.05 -0.03 -0.07 -0.04 1.64 1.54 2dkrA1 LEU 75 HG 0.11 -0.01 -0.01 -0.04 1.64 1.69 2dkrA1 LEU 75 HD13 0.17 -0.02 -0.08 -0.04 0.93 0.96 2dkrA1 LEU 75 HD23 0.17 -0.03 -0.06 -0.04 0.89 0.94 2dkrA1 LYS 76 H 0.02 0.42 -0.31 -0.55 8.42 8.01 2dkrA1 LYS 76 HA 0.01 -0.02 0.42 -0.75 4.32 3.98 2dkrA1 LYS 76 HB2 0.01 0.12 0.14 -0.04 1.87 2.10 2dkrA1 LYS 76 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 2dkrA1 LYS 76 HG2 0.00 -0.07 -0.00 -0.04 1.46 1.35 2dkrA1 LYS 76 HG3 0.01 -0.00 0.04 -0.04 1.46 1.46 2dkrA1 LYS 76 HD2 0.00 -0.09 -0.10 -0.04 1.69 1.47 2dkrA1 LYS 76 HD3 0.01 0.03 -0.08 -0.04 1.68 1.59 2dkrA1 LYS 76 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 2dkrA1 LYS 76 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.87 2dkrA1 ALA 77 H 0.02 0.56 -0.02 -0.55 8.40 8.41 2dkrA1 ALA 77 HA 0.01 -0.07 0.38 -0.75 4.34 3.91 2dkrA1 ALA 77 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 2dkrA1 ALA 78 H 0.02 0.36 -0.35 -0.55 8.40 7.88 2dkrA1 ALA 78 HA 0.01 -0.03 0.34 -0.75 4.34 3.91 2dkrA1 ALA 78 HB3 0.02 -0.00 0.01 -0.04 1.41 1.39 2dkrA1 GLN 79 H 0.01 0.18 0.11 -0.55 8.47 8.22 2dkrA1 GLN 79 HA 0.01 0.08 0.61 -0.75 4.36 4.31 2dkrA1 GLN 79 HB2 0.01 -0.02 0.02 -0.04 2.15 2.11 2dkrA1 GLN 79 HB3 0.01 -0.06 0.03 -0.04 2.02 1.95 2dkrA1 GLN 79 HG2 0.01 -0.00 0.19 -0.04 2.40 2.55 2dkrA1 GLN 79 HG3 0.01 0.27 -0.12 -0.04 2.39 2.51 2dkrA1 GLN 79 HE21 0.00 0.06 0.04 -0.04 6.97 7.03 2dkrA1 GLN 79 HE22 0.00 -0.07 0.02 -0.04 7.69 7.60 2dkrA1 GLY 80 H 0.01 0.21 0.06 -0.55 8.43 8.16 2dkrA1 GLY 80 HA2 0.01 0.08 0.46 -0.51 4.01 4.05 2dkrA1 GLY 80 HA3 0.01 0.17 0.66 -0.51 4.01 4.34 2dkrA1 SER 81 H 0.01 0.35 -0.68 -0.55 8.46 7.60 2dkrA1 SER 81 HA 0.02 -0.08 0.75 -0.75 4.49 4.42 2dkrA1 SER 81 HB2 0.02 0.07 -0.08 -0.04 3.95 3.91 2dkrA1 SER 81 HB3 0.02 0.08 -0.10 -0.04 3.93 3.89 2dkrA1 VAL 82 H 0.02 0.56 0.24 -0.55 8.24 8.50 2dkrA1 VAL 82 HA 0.01 0.19 0.92 -0.75 4.13 4.50 2dkrA1 VAL 82 HB 0.03 -0.08 0.03 -0.04 2.12 2.06 2dkrA1 VAL 82 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 2dkrA1 VAL 82 HG23 0.04 -0.01 -0.04 -0.04 0.95 0.90 2dkrA1 LYS 83 H 0.00 0.13 0.15 -0.55 8.42 8.15 2dkrA1 LYS 83 HA -0.02 0.27 0.90 -0.75 4.32 4.71 2dkrA1 LYS 83 HB2 -0.00 -0.06 0.12 -0.04 1.87 1.88 2dkrA1 LYS 83 HB3 -0.01 -0.04 -0.05 -0.04 1.79 1.64 2dkrA1 LYS 83 HG2 -0.01 0.03 -0.13 -0.04 1.46 1.31 2dkrA1 LYS 83 HG3 -0.00 0.09 -0.34 -0.04 1.46 1.17 2dkrA1 LYS 83 HD2 0.00 0.00 -0.11 -0.04 1.69 1.55 2dkrA1 LYS 83 HD3 -0.00 -0.04 -0.10 -0.04 1.68 1.50 2dkrA1 LYS 83 HE2 0.00 0.01 -0.08 -0.04 2.99 2.88 2dkrA1 LYS 83 HE3 0.00 0.02 -0.10 -0.04 2.99 2.87 2dkrA1 LEU 84 H -0.05 0.79 0.14 -0.55 8.37 8.70 2dkrA1 LEU 84 HA -0.06 0.15 1.08 -0.75 4.35 4.77 2dkrA1 LEU 84 HB2 -0.14 0.07 0.19 -0.04 1.64 1.71 2dkrA1 LEU 84 HB3 -0.17 0.02 -0.02 -0.04 1.64 1.42 2dkrA1 LEU 84 HG -0.04 -0.10 -0.24 -0.04 1.64 1.22 2dkrA1 LEU 84 HD13 -0.13 -0.00 -0.08 -0.04 0.93 0.67 2dkrA1 LEU 84 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.71 2dkrA1 VAL 85 H -0.05 0.64 0.33 -0.55 8.24 8.61 2dkrA1 VAL 85 HA -0.04 0.09 0.74 -0.75 4.13 4.16 2dkrA1 VAL 85 HB -0.03 -0.13 0.19 -0.04 2.12 2.11 2dkrA1 VAL 85 HG13 -0.02 0.04 -0.11 -0.04 0.97 0.84 2dkrA1 VAL 85 HG23 -0.02 -0.02 -0.10 -0.04 0.95 0.77 2dkrA1 VAL 86 H -0.04 0.40 0.20 -0.55 8.24 8.25 2dkrA1 VAL 86 HA -0.04 0.26 0.90 -0.75 4.13 4.50 2dkrA1 VAL 86 HB -0.04 -0.06 -0.01 -0.04 2.12 1.97 2dkrA1 VAL 86 HG13 -0.09 -0.03 -0.49 -0.04 0.97 0.32 2dkrA1 VAL 86 HG23 -0.04 0.05 -0.08 -0.04 0.95 0.84 2dkrA1 ARG 87 H -0.02 0.26 0.17 -0.55 8.46 8.32 2dkrA1 ARG 87 HA -0.01 0.17 0.99 -0.75 4.34 4.73 2dkrA1 ARG 87 HB2 -0.01 -0.01 -0.02 -0.04 1.90 1.82 2dkrA1 ARG 87 HB3 -0.01 0.02 0.21 -0.04 1.80 1.98 2dkrA1 ARG 87 HG2 -0.01 -0.07 -0.09 -0.04 1.67 1.46 2dkrA1 ARG 87 HG3 -0.01 0.03 0.05 -0.04 1.67 1.70 2dkrA1 ARG 87 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2dkrA1 ARG 87 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.18 2dkrA1 SER 88 H -0.01 0.29 0.07 -0.55 8.46 8.26 2dkrA1 SER 88 HA -0.01 0.16 0.75 -0.75 4.49 4.64 2dkrA1 SER 88 HB2 -0.01 0.11 0.08 -0.04 3.95 4.09 2dkrA1 SER 88 HB3 -0.01 0.00 0.15 -0.04 3.93 4.04 2dkrA1 GLY 89 H -0.01 -0.05 -0.34 -0.55 8.43 7.48 2dkrA1 GLY 89 HA2 -0.01 0.15 0.48 -0.51 4.01 4.13 2dkrA1 GLY 89 HA3 -0.01 0.02 0.21 -0.51 4.01 3.72 2dkrA1 PRO 90 HA -0.01 0.08 0.43 -0.51 4.44 4.43 2dkrA1 PRO 90 HB2 -0.01 -0.23 0.03 -0.04 2.28 2.03 2dkrA1 PRO 90 HB3 -0.01 0.13 0.12 -0.04 2.02 2.21 2dkrA1 PRO 90 HG2 -0.01 -0.24 0.14 -0.04 2.03 1.88 2dkrA1 PRO 90 HG3 -0.01 0.12 0.11 -0.04 2.03 2.21 2dkrA1 PRO 90 HD2 -0.01 0.13 0.19 -0.04 3.68 3.95 2dkrA1 PRO 90 HD3 -0.01 0.27 0.23 -0.04 3.65 4.10 2dkrA1 SER 91 H -0.01 0.17 0.16 -0.55 8.46 8.23 2dkrA1 SER 91 HA -0.01 0.10 0.28 -0.75 4.49 4.11 2dkrA1 SER 91 HB2 -0.01 0.04 0.03 -0.04 3.95 3.97 2dkrA1 SER 91 HB3 -0.01 0.04 0.14 -0.04 3.93 4.06 2dkrA1 SER 92 H -0.01 -0.03 -0.29 -0.55 8.46 7.59 2dkrA1 SER 92 HA -0.00 0.11 0.47 -0.75 4.49 4.32 2dkrA1 SER 92 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 2dkrA1 SER 92 HB3 -0.01 -0.08 0.05 -0.04 3.93 3.85 2dkrA1 GLY 93 H -0.01 -0.08 -0.22 -0.55 8.43 7.58 2dkrA1 GLY 93 HA2 -0.00 0.13 0.41 -0.51 4.01 4.04 2dkrA1 GLY 93 HA3 -0.00 -0.02 0.17 -0.51 4.01 3.64