============================================================================= 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 -0.074 2.786 3.326 -99.200 -91.000 TYR 33 0.840 -1.418 -8.718 5.744 -99.200 -91.000 HIS 46 0.900 -7.410 7.461 -4.712 -99.200 -91.000 HIS 68 0.900 6.558 -3.068 7.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkrA5 GLY 1 HA2 -0.00 -0.08 0.20 -0.51 4.01 3.62 2dkrA5 GLY 1 HA3 -0.00 -0.02 0.11 -0.51 4.01 3.58 2dkrA5 SER 2 H -0.00 0.18 0.07 -0.55 8.46 8.16 2dkrA5 SER 2 HA -0.00 0.18 0.95 -0.75 4.49 4.86 2dkrA5 SER 2 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 2dkrA5 SER 2 HB3 -0.00 -0.10 0.01 -0.04 3.93 3.80 2dkrA5 SER 3 H -0.00 0.17 0.11 -0.55 8.46 8.19 2dkrA5 SER 3 HA -0.00 0.04 0.31 -0.75 4.49 4.09 2dkrA5 SER 3 HB2 -0.00 0.05 0.01 -0.04 3.95 3.97 2dkrA5 SER 3 HB3 -0.00 -0.01 0.12 -0.04 3.93 4.00 2dkrA5 GLY 4 H -0.00 -0.07 -0.31 -0.55 8.43 7.50 2dkrA5 GLY 4 HA2 -0.00 -0.03 0.24 -0.51 4.01 3.71 2dkrA5 GLY 4 HA3 -0.00 0.16 0.44 -0.51 4.01 4.09 2dkrA5 SER 5 H -0.00 0.19 0.16 -0.55 8.46 8.27 2dkrA5 SER 5 HA -0.00 0.14 0.92 -0.75 4.49 4.80 2dkrA5 SER 5 HB2 0.00 -0.06 -0.08 -0.04 3.95 3.77 2dkrA5 SER 5 HB3 0.00 0.01 0.02 -0.04 3.93 3.93 2dkrA5 SER 6 H -0.00 0.10 0.10 -0.55 8.46 8.11 2dkrA5 SER 6 HA -0.00 0.20 0.84 -0.75 4.49 4.77 2dkrA5 SER 6 HB2 -0.01 -0.09 0.07 -0.04 3.95 3.88 2dkrA5 SER 6 HB3 -0.01 0.27 0.25 -0.04 3.93 4.40 2dkrA5 GLY 7 H -0.01 0.11 0.18 -0.55 8.43 8.17 2dkrA5 GLY 7 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 2dkrA5 GLY 7 HA3 -0.01 0.02 0.31 -0.51 4.01 3.82 2dkrA5 VAL 8 H -0.00 0.15 0.19 -0.55 8.24 8.02 2dkrA5 VAL 8 HA -0.03 0.16 0.90 -0.75 4.13 4.41 2dkrA5 VAL 8 HB -0.00 -0.02 0.14 -0.04 2.12 2.20 2dkrA5 VAL 8 HG13 -0.01 -0.03 -0.30 -0.04 0.97 0.59 2dkrA5 VAL 8 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.87 2dkrA5 VAL 9 H -0.06 0.62 0.17 -0.55 8.24 8.42 2dkrA5 VAL 9 HA -0.10 0.14 0.72 -0.75 4.13 4.13 2dkrA5 VAL 9 HB -0.13 0.02 0.11 -0.04 2.12 2.08 2dkrA5 VAL 9 HG13 -0.30 -0.04 -0.20 -0.04 0.97 0.39 2dkrA5 VAL 9 HG23 -0.07 -0.00 -0.28 -0.04 0.95 0.55 2dkrA5 GLU 10 H -0.11 0.25 0.12 -0.55 8.60 8.31 2dkrA5 GLU 10 HA -0.05 0.31 1.05 -0.75 4.29 4.85 2dkrA5 GLU 10 HB2 -0.00 -0.00 -0.03 -0.04 2.09 2.02 2dkrA5 GLU 10 HB3 0.02 0.01 0.13 -0.04 1.99 2.11 2dkrA5 GLU 10 HG2 -0.00 0.06 -0.20 -0.04 2.34 2.15 2dkrA5 GLU 10 HG3 -0.00 -0.07 -0.22 -0.04 2.34 2.01 2dkrA5 LEU 11 H -0.04 0.38 0.23 -0.55 8.37 8.38 2dkrA5 LEU 11 HA -0.02 0.24 0.86 -0.75 4.35 4.67 2dkrA5 LEU 11 HB2 0.02 -0.05 0.01 -0.04 1.64 1.58 2dkrA5 LEU 11 HB3 0.03 0.08 -0.00 -0.04 1.64 1.71 2dkrA5 LEU 11 HG -0.15 -0.05 -0.28 -0.04 1.64 1.13 2dkrA5 LEU 11 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 2dkrA5 LEU 11 HD23 -0.12 0.01 -0.11 -0.04 0.89 0.64 2dkrA5 PRO 12 HA 0.02 0.12 0.51 -0.51 4.44 4.58 2dkrA5 PRO 12 HB2 0.03 0.03 -0.07 -0.04 2.28 2.22 2dkrA5 PRO 12 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 2dkrA5 PRO 12 HG2 0.04 -0.00 0.12 -0.04 2.03 2.15 2dkrA5 PRO 12 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 2dkrA5 PRO 12 HD2 0.05 0.04 0.22 -0.04 3.68 3.95 2dkrA5 PRO 12 HD3 0.07 0.22 0.23 -0.04 3.65 4.12 2dkrA5 LYS 13 H 0.02 0.32 -0.08 -0.55 8.42 8.12 2dkrA5 LYS 13 HA 0.02 0.05 0.38 -0.75 4.32 4.02 2dkrA5 LYS 13 HB2 0.01 0.01 -0.29 -0.04 1.87 1.57 2dkrA5 LYS 13 HB3 0.01 -0.16 -0.17 -0.04 1.79 1.43 2dkrA5 LYS 13 HG2 0.01 -0.01 -0.17 -0.04 1.46 1.24 2dkrA5 LYS 13 HG3 0.01 -0.06 -0.41 -0.04 1.46 0.95 2dkrA5 LYS 13 HD2 0.01 -0.07 -0.26 -0.04 1.69 1.33 2dkrA5 LYS 13 HD3 0.01 0.42 -0.17 -0.04 1.68 1.89 2dkrA5 LYS 13 HE2 0.01 -0.12 -0.15 -0.04 2.99 2.70 2dkrA5 LYS 13 HE3 0.01 -0.05 -0.26 -0.04 2.99 2.65 2dkrA5 THR 14 H 0.01 0.28 0.10 -0.55 8.28 8.12 2dkrA5 THR 14 HA 0.00 0.12 0.68 -0.75 4.39 4.43 2dkrA5 THR 14 HB 0.01 -0.08 0.03 -0.04 4.32 4.24 2dkrA5 THR 14 HG23 0.01 -0.00 -0.40 -0.04 1.22 0.79 2dkrA5 ASP 15 H -0.00 0.22 0.10 -0.55 8.40 8.18 2dkrA5 ASP 15 HA -0.01 0.07 0.31 -0.75 4.63 4.24 2dkrA5 ASP 15 HB2 -0.01 0.04 -0.02 -0.04 2.71 2.68 2dkrA5 ASP 15 HB3 -0.01 0.05 0.11 -0.04 2.70 2.81 2dkrA5 GLU 16 H -0.00 -0.05 -0.68 -0.55 8.60 7.32 2dkrA5 GLU 16 HA -0.01 -0.01 0.32 -0.75 4.29 3.84 2dkrA5 GLU 16 HB2 0.00 0.05 0.05 -0.04 2.09 2.15 2dkrA5 GLU 16 HB3 0.00 0.00 0.00 -0.04 1.99 1.95 2dkrA5 GLU 16 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 2dkrA5 GLU 16 HG3 0.00 -0.05 0.00 -0.04 2.34 2.25 2dkrA5 GLY 17 H -0.01 0.61 -0.19 -0.55 8.43 8.30 2dkrA5 GLY 17 HA2 -0.04 -0.00 0.31 -0.51 4.01 3.77 2dkrA5 GLY 17 HA3 -0.04 0.15 0.94 -0.51 4.01 4.56 2dkrA5 LEU 18 H -0.10 0.09 0.19 -0.55 8.37 8.00 2dkrA5 LEU 18 HA 0.05 0.26 0.80 -0.75 4.35 4.72 2dkrA5 LEU 18 HB2 -0.25 -0.06 0.14 -0.04 1.64 1.44 2dkrA5 LEU 18 HB3 0.34 0.00 -0.03 -0.04 1.64 1.92 2dkrA5 LEU 18 HG 0.27 0.02 -0.06 -0.04 1.64 1.83 2dkrA5 LEU 18 HD13 0.10 0.03 -0.12 -0.04 0.93 0.89 2dkrA5 LEU 18 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.73 2dkrA5 GLY 19 H -0.12 0.08 0.19 -0.55 8.43 8.03 2dkrA5 GLY 19 HA2 -0.02 0.12 0.33 -0.51 4.01 3.93 2dkrA5 GLY 19 HA3 0.04 0.01 0.79 -0.51 4.01 4.34 2dkrA5 PHE 20 H -0.27 0.12 0.16 -0.55 8.34 7.80 2dkrA5 PHE 20 HA 0.01 0.13 0.85 -0.75 4.62 4.87 2dkrA5 PHE 20 HB2 0.01 0.07 -0.02 -0.04 3.15 3.17 2dkrA5 PHE 20 HB3 0.00 -0.01 -0.34 -0.04 3.06 2.68 2dkrA5 PHE 20 HD2 0.00 0.03 -0.47 -0.04 7.28 6.79 2dkrA5 PHE 20 HE2 0.01 0.02 -0.16 -0.04 7.38 7.21 2dkrA5 PHE 20 HZ 0.01 0.03 -0.10 -0.04 7.32 7.21 2dkrA5 ASN 21 H 0.21 0.61 0.34 -0.55 8.53 9.15 2dkrA5 ASN 21 HA 0.02 0.20 1.02 -0.75 4.76 5.25 2dkrA5 ASN 21 HB2 0.06 -0.21 0.17 -0.04 2.88 2.86 2dkrA5 ASN 21 HB3 0.03 0.05 0.09 -0.04 2.79 2.92 2dkrA5 ASN 21 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.98 2dkrA5 ASN 21 HD22 -0.01 0.01 -0.10 -0.04 7.74 7.59 2dkrA5 ILE 22 H 0.09 0.28 0.24 -0.55 8.25 8.31 2dkrA5 ILE 22 HA -0.05 0.09 1.10 -0.75 4.18 4.57 2dkrA5 ILE 22 HB -0.09 0.07 0.02 -0.04 1.89 1.85 2dkrA5 ILE 22 HG12 0.31 -0.05 -0.03 -0.04 1.49 1.68 2dkrA5 ILE 22 HG13 0.27 -0.01 -0.05 -0.04 1.21 1.37 2dkrA5 ILE 22 HG23 0.21 -0.02 -0.48 -0.04 0.93 0.60 2dkrA5 ILE 22 HD13 0.33 0.01 -0.12 -0.04 0.88 1.05 2dkrA5 MET 23 H -0.46 0.44 0.27 -0.55 8.47 8.18 2dkrA5 MET 23 HA -0.41 0.13 0.90 -0.75 4.52 4.38 2dkrA5 MET 23 HB2 -0.17 0.01 0.07 -0.04 2.15 2.02 2dkrA5 MET 23 HB3 -0.15 -0.02 -0.13 -0.04 2.03 1.70 2dkrA5 MET 23 HG2 -0.27 -0.06 -0.02 -0.04 2.63 2.24 2dkrA5 MET 23 HG3 -0.55 0.07 -0.06 -0.04 2.56 1.97 2dkrA5 MET 23 HE3 0.08 -0.00 -0.03 -0.04 2.10 2.11 2dkrA5 GLY 24 H -0.32 0.17 0.18 -0.55 8.43 7.91 2dkrA5 GLY 24 HA2 -0.12 0.04 0.25 -0.51 4.01 3.67 2dkrA5 GLY 24 HA3 -0.21 0.33 0.79 -0.51 4.01 4.41 2dkrA5 GLY 25 H -0.06 0.50 -0.04 -0.55 8.43 8.29 2dkrA5 GLY 25 HA2 0.02 0.26 0.15 -0.51 4.01 3.93 2dkrA5 GLY 25 HA3 0.04 -0.11 0.97 -0.51 4.01 4.40 2dkrA5 LYS 26 H 0.02 0.05 0.11 -0.55 8.42 8.05 2dkrA5 LYS 26 HA 0.01 0.38 0.83 -0.75 4.32 4.79 2dkrA5 LYS 26 HB2 0.02 -0.12 0.10 -0.04 1.87 1.84 2dkrA5 LYS 26 HB3 0.01 -0.01 0.18 -0.04 1.79 1.93 2dkrA5 LYS 26 HG2 0.01 0.30 -0.01 -0.04 1.46 1.73 2dkrA5 LYS 26 HG3 0.02 -0.12 -0.32 -0.04 1.46 1.00 2dkrA5 LYS 26 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 2dkrA5 LYS 26 HD3 0.01 -0.07 0.04 -0.04 1.68 1.62 2dkrA5 LYS 26 HE2 0.01 -0.04 0.05 -0.04 2.99 2.97 2dkrA5 LYS 26 HE3 0.01 0.09 0.02 -0.04 2.99 3.07 2dkrA5 GLU 27 H 0.01 0.10 -0.31 -0.55 8.60 7.85 2dkrA5 GLU 27 HA 0.01 0.08 0.54 -0.75 4.29 4.17 2dkrA5 GLU 27 HB2 -0.00 0.01 0.06 -0.04 2.09 2.12 2dkrA5 GLU 27 HB3 0.01 0.07 -0.00 -0.04 1.99 2.02 2dkrA5 GLU 27 HG2 0.00 -0.06 -0.01 -0.04 2.34 2.24 2dkrA5 GLU 27 HG3 0.00 0.05 0.02 -0.04 2.34 2.37 2dkrA5 GLN 28 H 0.01 0.22 0.24 -0.55 8.47 8.39 2dkrA5 GLN 28 HA 0.01 0.04 0.31 -0.75 4.36 3.96 2dkrA5 GLN 28 HB2 0.01 -0.07 -0.16 -0.04 2.15 1.89 2dkrA5 GLN 28 HB3 0.02 0.15 0.06 -0.04 2.02 2.21 2dkrA5 GLN 28 HG2 0.01 -0.01 0.06 -0.04 2.40 2.42 2dkrA5 GLN 28 HG3 0.01 -0.02 0.02 -0.04 2.39 2.36 2dkrA5 GLN 28 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 2dkrA5 GLN 28 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2dkrA5 ASN 29 H 0.01 0.15 -0.47 -0.55 8.53 7.68 2dkrA5 ASN 29 HA 0.01 0.05 0.16 -0.75 4.76 4.24 2dkrA5 ASN 29 HB2 0.01 0.07 -0.37 -0.04 2.88 2.55 2dkrA5 ASN 29 HB3 0.01 0.01 0.19 -0.04 2.79 2.96 2dkrA5 ASN 29 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 2dkrA5 ASN 29 HD22 0.01 -0.03 0.00 -0.04 7.74 7.69 2dkrA5 SER 30 H 0.02 0.03 -0.63 -0.55 8.46 7.33 2dkrA5 SER 30 HA 0.05 0.18 0.66 -0.75 4.49 4.62 2dkrA5 SER 30 HB2 0.09 0.02 0.02 -0.04 3.95 4.04 2dkrA5 SER 30 HB3 0.04 0.12 0.01 -0.04 3.93 4.05 2dkrA5 PRO 31 HA 0.05 0.04 0.47 -0.51 4.44 4.49 2dkrA5 PRO 31 HB2 0.10 0.06 -0.05 -0.04 2.28 2.36 2dkrA5 PRO 31 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 2dkrA5 PRO 31 HG2 0.13 -0.00 0.06 -0.04 2.03 2.17 2dkrA5 PRO 31 HG3 0.04 0.04 0.08 -0.04 2.03 2.15 2dkrA5 PRO 31 HD2 0.09 0.05 0.24 -0.04 3.68 4.02 2dkrA5 PRO 31 HD3 0.04 0.27 0.27 -0.04 3.65 4.19 2dkrA5 ILE 32 H 0.03 0.17 0.22 -0.55 8.25 8.13 2dkrA5 ILE 32 HA -0.17 0.14 0.66 -0.75 4.18 4.05 2dkrA5 ILE 32 HB 0.00 0.10 0.17 -0.04 1.89 2.12 2dkrA5 ILE 32 HG12 -0.07 -0.12 -0.15 -0.04 1.49 1.11 2dkrA5 ILE 32 HG13 -0.01 0.01 0.08 -0.04 1.21 1.25 2dkrA5 ILE 32 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 2dkrA5 ILE 32 HD13 0.05 0.09 0.01 -0.04 0.88 0.98 2dkrA5 TYR 33 H -0.48 0.31 0.28 -0.55 8.29 7.85 2dkrA5 TYR 33 HA -0.04 0.14 0.77 -0.75 4.56 4.68 2dkrA5 TYR 33 HB2 -0.02 -0.05 -0.18 -0.04 3.06 2.76 2dkrA5 TYR 33 HB3 -0.03 0.06 -0.22 -0.04 2.98 2.75 2dkrA5 TYR 33 HD2 -0.02 0.07 -0.38 -0.04 7.15 6.78 2dkrA5 TYR 33 HE2 -0.02 -0.00 -0.04 -0.04 6.85 6.74 2dkrA5 ILE 34 H 0.16 0.29 -0.03 -0.55 8.25 8.11 2dkrA5 ILE 34 HA 0.07 0.26 0.80 -0.75 4.18 4.55 2dkrA5 ILE 34 HB 0.06 -0.20 0.18 -0.04 1.89 1.89 2dkrA5 ILE 34 HG12 -0.04 0.24 0.06 -0.04 1.49 1.71 2dkrA5 ILE 34 HG13 -0.07 -0.04 -0.09 -0.04 1.21 0.97 2dkrA5 ILE 34 HG23 0.09 -0.03 -0.33 -0.04 0.93 0.62 2dkrA5 ILE 34 HD13 -0.22 0.01 -0.18 -0.04 0.88 0.45 2dkrA5 SER 35 H 0.04 0.41 0.18 -0.55 8.46 8.54 2dkrA5 SER 35 HA 0.14 0.13 0.49 -0.75 4.49 4.50 2dkrA5 SER 35 HB2 0.02 0.04 -0.06 -0.04 3.95 3.91 2dkrA5 SER 35 HB3 -0.07 -0.05 -0.09 -0.04 3.93 3.68 2dkrA5 ARG 36 H 0.08 0.16 0.06 -0.55 8.46 8.20 2dkrA5 ARG 36 HA 0.06 0.19 0.66 -0.75 4.34 4.49 2dkrA5 ARG 36 HB2 0.04 0.03 -0.29 -0.04 1.90 1.63 2dkrA5 ARG 36 HB3 0.04 -0.06 -0.11 -0.04 1.80 1.63 2dkrA5 ARG 36 HG2 0.03 0.05 -0.01 -0.04 1.67 1.70 2dkrA5 ARG 36 HG3 0.03 0.08 0.07 -0.04 1.67 1.81 2dkrA5 ARG 36 HD2 0.02 -0.05 -0.11 -0.04 3.22 3.04 2dkrA5 ARG 36 HD3 0.02 0.04 -0.04 -0.04 3.22 3.20 2dkrA5 VAL 37 H 0.05 0.25 0.12 -0.55 8.24 8.11 2dkrA5 VAL 37 HA 0.10 0.09 1.02 -0.75 4.13 4.58 2dkrA5 VAL 37 HB 0.05 0.02 0.07 -0.04 2.12 2.22 2dkrA5 VAL 37 HG13 0.07 0.08 -0.04 -0.04 0.97 1.04 2dkrA5 VAL 37 HG23 0.07 -0.04 -0.21 -0.04 0.95 0.72 2dkrA5 ILE 38 H 0.06 0.39 0.15 -0.55 8.25 8.30 2dkrA5 ILE 38 HA 0.02 0.16 0.49 -0.75 4.18 4.11 2dkrA5 ILE 38 HB 0.03 -0.09 0.09 -0.04 1.89 1.88 2dkrA5 ILE 38 HG12 0.03 0.09 -0.31 -0.04 1.49 1.26 2dkrA5 ILE 38 HG13 -0.00 -0.03 -0.05 -0.04 1.21 1.09 2dkrA5 ILE 38 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 2dkrA5 ILE 38 HD13 0.01 0.02 -0.20 -0.04 0.88 0.66 2dkrA5 PRO 39 HA 0.02 0.12 0.39 -0.51 4.44 4.46 2dkrA5 PRO 39 HB2 0.01 0.05 0.12 -0.04 2.28 2.41 2dkrA5 PRO 39 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 2dkrA5 PRO 39 HG2 0.01 0.04 -0.02 -0.04 2.03 2.02 2dkrA5 PRO 39 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2dkrA5 PRO 39 HD2 0.02 0.04 0.18 -0.04 3.68 3.87 2dkrA5 PRO 39 HD3 0.02 0.24 0.25 -0.04 3.65 4.12 2dkrA5 GLY 40 H 0.02 -0.08 -1.03 -0.55 8.43 6.80 2dkrA5 GLY 40 HA2 0.02 0.16 0.43 -0.51 4.01 4.11 2dkrA5 GLY 40 HA3 0.01 0.04 0.30 -0.51 4.01 3.85 2dkrA5 GLY 41 H 0.03 0.24 0.07 -0.55 8.43 8.22 2dkrA5 GLY 41 HA2 0.02 0.28 0.88 -0.51 4.01 4.69 2dkrA5 GLY 41 HA3 0.03 -0.05 0.37 -0.51 4.01 3.85 2dkrA5 VAL 42 H 0.03 0.18 -0.03 -0.55 8.24 7.87 2dkrA5 VAL 42 HA 0.05 0.05 0.36 -0.75 4.13 3.84 2dkrA5 VAL 42 HB 0.06 0.06 0.28 -0.04 2.12 2.48 2dkrA5 VAL 42 HG13 0.06 -0.02 0.04 -0.04 0.97 1.01 2dkrA5 VAL 42 HG23 0.03 0.02 0.08 -0.04 0.95 1.04 2dkrA5 ALA 43 H 0.09 0.60 -0.03 -0.55 8.40 8.51 2dkrA5 ALA 43 HA 0.08 0.04 0.46 -0.75 4.34 4.16 2dkrA5 ALA 43 HB3 0.12 0.04 -0.04 -0.04 1.41 1.49 2dkrA5 ASP 44 H 0.07 0.09 0.01 -0.55 8.40 8.02 2dkrA5 ASP 44 HA 0.05 0.03 0.33 -0.75 4.63 4.29 2dkrA5 ASP 44 HB2 0.05 0.20 0.23 -0.04 2.71 3.15 2dkrA5 ASP 44 HB3 0.04 -0.06 0.06 -0.04 2.70 2.70 2dkrA5 ARG 45 H 0.06 0.37 -0.54 -0.55 8.46 7.80 2dkrA5 ARG 45 HA 0.03 0.02 0.38 -0.75 4.34 4.02 2dkrA5 ARG 45 HB2 0.06 0.14 0.11 -0.04 1.90 2.17 2dkrA5 ARG 45 HB3 0.03 -0.03 -0.02 -0.04 1.80 1.73 2dkrA5 ARG 45 HG2 0.02 -0.03 -0.06 -0.04 1.67 1.57 2dkrA5 ARG 45 HG3 0.03 0.13 -0.12 -0.04 1.67 1.67 2dkrA5 ARG 45 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.14 2dkrA5 ARG 45 HD3 0.02 -0.04 -0.11 -0.04 3.22 3.05 2dkrA5 HIS 46 H 0.14 0.40 0.09 -0.55 8.41 8.49 2dkrA5 HIS 46 HA 0.01 -0.01 0.39 -0.75 4.63 4.26 2dkrA5 HIS 46 HB2 0.02 0.08 0.22 -0.04 3.26 3.54 2dkrA5 HIS 46 HB3 0.02 -0.16 0.16 -0.04 3.20 3.17 2dkrA5 HIS 46 HD2 0.01 0.01 0.06 -0.04 6.97 7.01 2dkrA5 HIS 46 HE1 0.00 -0.00 -0.06 -0.04 7.75 7.65 2dkrA5 GLY 47 H 0.13 0.42 -0.26 -0.55 8.43 8.18 2dkrA5 GLY 47 HA2 0.06 0.03 0.21 -0.51 4.01 3.80 2dkrA5 GLY 47 HA3 0.04 0.15 0.56 -0.51 4.01 4.24 2dkrA5 GLY 48 H 0.12 -0.05 -0.02 -0.55 8.43 7.93 2dkrA5 GLY 48 HA2 0.07 0.25 0.83 -0.51 4.01 4.65 2dkrA5 GLY 48 HA3 0.09 -0.01 0.14 -0.51 4.01 3.71 2dkrA5 LEU 49 H 0.00 -0.03 0.05 -0.55 8.37 7.85 2dkrA5 LEU 49 HA -0.05 0.19 0.75 -0.75 4.35 4.48 2dkrA5 LEU 49 HB2 -0.05 -0.07 0.03 -0.04 1.64 1.51 2dkrA5 LEU 49 HB3 -0.11 0.01 -0.12 -0.04 1.64 1.38 2dkrA5 LEU 49 HG -0.14 -0.01 -0.18 -0.04 1.64 1.28 2dkrA5 LEU 49 HD13 -0.30 -0.01 -0.10 -0.04 0.93 0.48 2dkrA5 LEU 49 HD23 -0.22 0.02 -0.09 -0.04 0.89 0.56 2dkrA5 LYS 50 H -0.02 0.24 0.14 -0.55 8.42 8.22 2dkrA5 LYS 50 HA 0.02 0.12 0.64 -0.75 4.32 4.35 2dkrA5 LYS 50 HB2 0.00 0.02 -0.13 -0.04 1.87 1.73 2dkrA5 LYS 50 HB3 0.01 0.00 0.03 -0.04 1.79 1.79 2dkrA5 LYS 50 HG2 0.01 0.03 -0.18 -0.04 1.46 1.28 2dkrA5 LYS 50 HG3 0.02 0.21 -0.36 -0.04 1.46 1.29 2dkrA5 LYS 50 HD2 0.02 0.04 -0.66 -0.04 1.69 1.04 2dkrA5 LYS 50 HD3 0.00 -0.19 -0.82 -0.04 1.68 0.63 2dkrA5 LYS 50 HE2 0.00 0.07 -0.14 -0.04 2.99 2.87 2dkrA5 LYS 50 HE3 0.00 -0.04 -0.15 -0.04 2.99 2.76 2dkrA5 ARG 51 H 0.03 0.14 0.06 -0.55 8.46 8.14 2dkrA5 ARG 51 HA 0.06 0.03 0.31 -0.75 4.34 3.99 2dkrA5 ARG 51 HB2 0.04 -0.12 0.04 -0.04 1.90 1.83 2dkrA5 ARG 51 HB3 0.03 0.00 0.12 -0.04 1.80 1.91 2dkrA5 ARG 51 HG2 0.06 0.01 -0.13 -0.04 1.67 1.57 2dkrA5 ARG 51 HG3 0.08 0.11 -0.27 -0.04 1.67 1.55 2dkrA5 ARG 51 HD2 0.04 -0.04 0.09 -0.04 3.22 3.27 2dkrA5 ARG 51 HD3 0.03 -0.07 0.02 -0.04 3.22 3.16 2dkrA5 GLY 52 H 0.09 0.24 0.27 -0.55 8.43 8.49 2dkrA5 GLY 52 HA2 -0.04 0.02 0.36 -0.51 4.01 3.84 2dkrA5 GLY 52 HA3 -0.02 0.22 0.89 -0.51 4.01 4.59 2dkrA5 ASP 53 H 0.01 0.40 -0.13 -0.55 8.40 8.14 2dkrA5 ASP 53 HA -0.01 0.10 0.45 -0.75 4.63 4.42 2dkrA5 ASP 53 HB2 -0.03 -0.04 0.21 -0.04 2.71 2.81 2dkrA5 ASP 53 HB3 -0.04 0.02 -0.01 -0.04 2.70 2.64 2dkrA5 GLN 54 H 0.01 0.15 0.36 -0.55 8.47 8.44 2dkrA5 GLN 54 HA 0.12 0.06 0.76 -0.75 4.36 4.54 2dkrA5 GLN 54 HB2 0.02 0.05 0.17 -0.04 2.15 2.35 2dkrA5 GLN 54 HB3 0.02 -0.11 0.15 -0.04 2.02 2.03 2dkrA5 GLN 54 HG2 0.14 0.05 -0.21 -0.04 2.40 2.35 2dkrA5 GLN 54 HG3 0.05 -0.07 -0.04 -0.04 2.39 2.28 2dkrA5 GLN 54 HE21 0.07 -0.34 0.09 -0.04 6.97 6.74 2dkrA5 GLN 54 HE22 0.03 0.19 0.13 -0.04 7.69 8.00 2dkrA5 LEU 55 H 0.03 0.47 0.29 -0.55 8.37 8.61 2dkrA5 LEU 55 HA -0.03 0.16 0.52 -0.75 4.35 4.24 2dkrA5 LEU 55 HB2 -0.03 -0.04 -0.05 -0.04 1.64 1.49 2dkrA5 LEU 55 HB3 0.00 -0.03 0.02 -0.04 1.64 1.60 2dkrA5 LEU 55 HG -0.01 -0.04 -0.30 -0.04 1.64 1.24 2dkrA5 LEU 55 HD13 -0.09 0.01 -0.11 -0.04 0.93 0.70 2dkrA5 LEU 55 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 2dkrA5 LEU 56 H -0.01 0.71 0.30 -0.55 8.37 8.82 2dkrA5 LEU 56 HA 0.00 0.12 0.64 -0.75 4.35 4.36 2dkrA5 LEU 56 HB2 -0.01 -0.07 -0.06 -0.04 1.64 1.46 2dkrA5 LEU 56 HB3 -0.00 -0.03 -0.06 -0.04 1.64 1.50 2dkrA5 LEU 56 HG -0.01 0.14 -0.12 -0.04 1.64 1.61 2dkrA5 LEU 56 HD13 -0.01 -0.01 -0.31 -0.04 0.93 0.56 2dkrA5 LEU 56 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.77 2dkrA5 SER 57 H -0.01 0.26 0.19 -0.55 8.46 8.36 2dkrA5 SER 57 HA 0.00 0.05 0.79 -0.75 4.49 4.57 2dkrA5 SER 57 HB2 0.00 -0.04 -0.46 -0.04 3.95 3.41 2dkrA5 SER 57 HB3 0.00 0.04 -0.29 -0.04 3.93 3.63 2dkrA5 VAL 58 H 0.01 0.59 0.25 -0.55 8.24 8.54 2dkrA5 VAL 58 HA -0.00 0.26 1.10 -0.75 4.13 4.73 2dkrA5 VAL 58 HB 0.02 0.05 0.09 -0.04 2.12 2.23 2dkrA5 VAL 58 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 2dkrA5 VAL 58 HG23 0.02 -0.03 -0.21 -0.04 0.95 0.68 2dkrA5 ASN 59 H 0.00 0.38 0.19 -0.55 8.53 8.56 2dkrA5 ASN 59 HA 0.00 -0.06 0.39 -0.75 4.76 4.34 2dkrA5 ASN 59 HB2 0.01 0.08 -0.37 -0.04 2.88 2.55 2dkrA5 ASN 59 HB3 0.01 0.06 0.22 -0.04 2.79 3.03 2dkrA5 ASN 59 HD21 0.01 0.01 0.16 -0.04 7.03 7.16 2dkrA5 ASN 59 HD22 0.01 0.10 0.15 -0.04 7.74 7.96 2dkrA5 GLY 60 H -0.00 0.09 -0.45 -0.55 8.43 7.52 2dkrA5 GLY 60 HA2 -0.00 -0.02 0.15 -0.51 4.01 3.63 2dkrA5 GLY 60 HA3 0.00 0.12 0.44 -0.51 4.01 4.06 2dkrA5 VAL 61 H 0.00 0.13 -0.38 -0.55 8.24 7.44 2dkrA5 VAL 61 HA 0.00 0.15 0.87 -0.75 4.13 4.41 2dkrA5 VAL 61 HB 0.01 0.09 0.08 -0.04 2.12 2.25 2dkrA5 VAL 61 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 2dkrA5 VAL 61 HG23 0.00 0.05 -0.28 -0.04 0.95 0.68 2dkrA5 SER 62 H 0.00 0.20 0.06 -0.55 8.46 8.18 2dkrA5 SER 62 HA 0.00 0.04 0.47 -0.75 4.49 4.25 2dkrA5 SER 62 HB2 0.00 0.03 0.10 -0.04 3.95 4.04 2dkrA5 SER 62 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 2dkrA5 VAL 63 H 0.01 0.35 0.51 -0.55 8.24 8.56 2dkrA5 VAL 63 HA 0.01 0.12 0.74 -0.75 4.13 4.25 2dkrA5 VAL 63 HB 0.03 -0.02 0.11 -0.04 2.12 2.19 2dkrA5 VAL 63 HG13 0.02 -0.03 -0.02 -0.04 0.97 0.89 2dkrA5 VAL 63 HG23 0.02 0.02 -0.31 -0.04 0.95 0.63 2dkrA5 GLU 64 H 0.01 0.05 -0.24 -0.55 8.60 7.87 2dkrA5 GLU 64 HA 0.02 0.10 0.60 -0.75 4.29 4.25 2dkrA5 GLU 64 HB2 0.01 -0.05 0.18 -0.04 2.09 2.18 2dkrA5 GLU 64 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 2dkrA5 GLU 64 HG2 0.01 0.06 0.11 -0.04 2.34 2.48 2dkrA5 GLU 64 HG3 0.01 0.19 0.19 -0.04 2.34 2.69 2dkrA5 GLY 65 H 0.02 0.27 0.25 -0.55 8.43 8.41 2dkrA5 GLY 65 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 2dkrA5 GLY 65 HA3 0.01 0.14 0.78 -0.51 4.01 4.44 2dkrA5 GLU 66 H 0.02 0.09 -0.70 -0.55 8.60 7.47 2dkrA5 GLU 66 HA 0.02 -0.02 0.29 -0.75 4.29 3.82 2dkrA5 GLU 66 HB2 0.02 -0.13 0.07 -0.04 2.09 2.00 2dkrA5 GLU 66 HB3 0.01 0.08 -0.00 -0.04 1.99 2.04 2dkrA5 GLU 66 HG2 0.02 0.18 0.04 -0.04 2.34 2.54 2dkrA5 GLU 66 HG3 0.03 0.27 -0.32 -0.04 2.34 2.28 2dkrA5 GLN 67 H 0.02 0.05 0.11 -0.55 8.47 8.11 2dkrA5 GLN 67 HA 0.04 0.03 0.32 -0.75 4.36 3.99 2dkrA5 GLN 67 HB2 0.02 0.01 0.12 -0.04 2.15 2.25 2dkrA5 GLN 67 HB3 0.03 -0.21 0.19 -0.04 2.02 1.98 2dkrA5 GLN 67 HG2 0.02 0.09 0.11 -0.04 2.40 2.58 2dkrA5 GLN 67 HG3 0.01 0.05 0.09 -0.04 2.39 2.50 2dkrA5 GLN 67 HE21 0.01 0.06 0.05 -0.04 6.97 7.05 2dkrA5 GLN 67 HE22 0.02 0.02 0.05 -0.04 7.69 7.73 2dkrA5 HIS 68 H 0.11 0.08 0.25 -0.55 8.41 8.31 2dkrA5 HIS 68 HA -0.01 0.25 0.55 -0.75 4.63 4.66 2dkrA5 HIS 68 HB2 -0.02 0.31 0.05 -0.04 3.26 3.56 2dkrA5 HIS 68 HB3 -0.01 -0.08 0.20 -0.04 3.20 3.26 2dkrA5 HIS 68 HD2 -0.00 -0.02 -0.01 -0.04 6.97 6.89 2dkrA5 HIS 68 HE1 -0.03 0.06 0.06 -0.04 7.75 7.80 2dkrA5 GLU 69 H -0.01 0.07 0.08 -0.55 8.60 8.19 2dkrA5 GLU 69 HA -0.22 0.10 0.39 -0.75 4.29 3.81 2dkrA5 GLU 69 HB2 -0.04 -0.05 0.14 -0.04 2.09 2.11 2dkrA5 GLU 69 HB3 -0.05 0.08 -0.04 -0.04 1.99 1.93 2dkrA5 GLU 69 HG2 -0.12 0.03 0.06 -0.04 2.34 2.27 2dkrA5 GLU 69 HG3 -0.09 -0.02 0.09 -0.04 2.34 2.28 2dkrA5 LYS 70 H -0.01 0.04 -0.28 -0.55 8.42 7.61 2dkrA5 LYS 70 HA -0.01 0.06 0.24 -0.75 4.32 3.85 2dkrA5 LYS 70 HB2 0.01 -0.09 -0.00 -0.04 1.87 1.75 2dkrA5 LYS 70 HB3 0.02 0.15 -0.14 -0.04 1.79 1.77 2dkrA5 LYS 70 HG2 0.01 0.06 -0.10 -0.04 1.46 1.39 2dkrA5 LYS 70 HG3 0.01 0.03 -0.13 -0.04 1.46 1.32 2dkrA5 LYS 70 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 2dkrA5 LYS 70 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2dkrA5 LYS 70 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 2dkrA5 LYS 70 HE3 0.00 0.05 -0.05 -0.04 2.99 2.95 2dkrA5 ALA 71 H 0.03 0.22 -0.58 -0.55 8.40 7.52 2dkrA5 ALA 71 HA 0.03 0.04 0.36 -0.75 4.34 4.01 2dkrA5 ALA 71 HB3 0.09 0.03 0.00 -0.04 1.41 1.49 2dkrA5 VAL 72 H -0.04 0.35 -0.05 -0.55 8.24 7.95 2dkrA5 VAL 72 HA 0.00 0.00 0.42 -0.75 4.13 3.80 2dkrA5 VAL 72 HB -0.13 -0.01 0.22 -0.04 2.12 2.16 2dkrA5 VAL 72 HG13 -0.08 -0.01 -0.10 -0.04 0.97 0.73 2dkrA5 VAL 72 HG23 -0.25 0.05 0.02 -0.04 0.95 0.73 2dkrA5 GLU 73 H -0.05 0.59 -0.02 -0.55 8.60 8.57 2dkrA5 GLU 73 HA -0.03 -0.00 0.30 -0.75 4.29 3.80 2dkrA5 GLU 73 HB2 -0.02 0.01 -0.03 -0.04 2.09 2.02 2dkrA5 GLU 73 HB3 -0.03 -0.07 -0.00 -0.04 1.99 1.85 2dkrA5 GLU 73 HG2 -0.02 -0.04 -0.20 -0.04 2.34 2.04 2dkrA5 GLU 73 HG3 -0.01 0.20 -0.06 -0.04 2.34 2.43 2dkrA5 LEU 74 H -0.00 0.37 -0.62 -0.55 8.37 7.58 2dkrA5 LEU 74 HA 0.00 0.02 0.35 -0.75 4.35 3.97 2dkrA5 LEU 74 HB2 0.02 0.22 0.17 -0.04 1.64 2.01 2dkrA5 LEU 74 HB3 0.01 -0.07 -0.10 -0.04 1.64 1.44 2dkrA5 LEU 74 HG 0.00 0.14 0.02 -0.04 1.64 1.76 2dkrA5 LEU 74 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 2dkrA5 LEU 74 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 2dkrA5 LEU 75 H 0.02 0.49 -0.03 -0.55 8.37 8.30 2dkrA5 LEU 75 HA 0.03 -0.04 0.33 -0.75 4.35 3.91 2dkrA5 LEU 75 HB2 0.03 0.13 0.20 -0.04 1.64 1.96 2dkrA5 LEU 75 HB3 0.05 -0.05 -0.06 -0.04 1.64 1.54 2dkrA5 LEU 75 HG 0.07 0.07 0.05 -0.04 1.64 1.78 2dkrA5 LEU 75 HD13 0.21 -0.02 -0.07 -0.04 0.93 1.02 2dkrA5 LEU 75 HD23 0.10 -0.03 -0.07 -0.04 0.89 0.85 2dkrA5 LYS 76 H -0.00 0.43 -0.13 -0.55 8.42 8.16 2dkrA5 LYS 76 HA -0.01 -0.03 0.30 -0.75 4.32 3.83 2dkrA5 LYS 76 HB2 -0.02 0.07 0.04 -0.04 1.87 1.93 2dkrA5 LYS 76 HB3 -0.02 -0.03 -0.01 -0.04 1.79 1.70 2dkrA5 LYS 76 HG2 -0.03 -0.05 -0.01 -0.04 1.46 1.33 2dkrA5 LYS 76 HG3 -0.03 0.12 -0.05 -0.04 1.46 1.46 2dkrA5 LYS 76 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.61 2dkrA5 LYS 76 HD3 -0.04 -0.05 -0.04 -0.04 1.68 1.51 2dkrA5 LYS 76 HE2 -0.04 -0.04 -0.06 -0.04 2.99 2.80 2dkrA5 LYS 76 HE3 -0.04 -0.03 -0.21 -0.04 2.99 2.67 2dkrA5 ALA 77 H -0.00 0.42 -0.34 -0.55 8.40 7.93 2dkrA5 ALA 77 HA -0.00 -0.06 0.43 -0.75 4.34 3.95 2dkrA5 ALA 77 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 2dkrA5 ALA 78 H 0.01 0.45 -0.17 -0.55 8.40 8.14 2dkrA5 ALA 78 HA 0.01 -0.06 0.36 -0.75 4.34 3.90 2dkrA5 ALA 78 HB3 0.01 -0.01 0.06 -0.04 1.41 1.44 2dkrA5 GLN 79 H 0.01 0.18 0.21 -0.55 8.47 8.32 2dkrA5 GLN 79 HA 0.01 0.12 0.71 -0.75 4.36 4.44 2dkrA5 GLN 79 HB2 0.00 -0.02 0.04 -0.04 2.15 2.13 2dkrA5 GLN 79 HB3 0.00 -0.05 -0.00 -0.04 2.02 1.93 2dkrA5 GLN 79 HG2 0.00 0.45 -0.12 -0.04 2.40 2.70 2dkrA5 GLN 79 HG3 0.00 -0.06 -0.02 -0.04 2.39 2.28 2dkrA5 GLN 79 HE21 -0.00 0.02 0.03 -0.04 6.97 6.98 2dkrA5 GLN 79 HE22 0.00 -0.07 0.03 -0.04 7.69 7.61 2dkrA5 GLY 80 H 0.01 0.23 0.10 -0.55 8.43 8.22 2dkrA5 GLY 80 HA2 0.01 0.03 0.46 -0.51 4.01 4.00 2dkrA5 GLY 80 HA3 0.01 0.17 0.70 -0.51 4.01 4.38 2dkrA5 SER 81 H 0.01 0.51 -0.36 -0.55 8.46 8.07 2dkrA5 SER 81 HA 0.01 -0.01 0.54 -0.75 4.49 4.29 2dkrA5 SER 81 HB2 0.01 0.01 -0.09 -0.04 3.95 3.84 2dkrA5 SER 81 HB3 0.01 0.13 -0.12 -0.04 3.93 3.92 2dkrA5 VAL 82 H 0.01 0.59 0.19 -0.55 8.24 8.48 2dkrA5 VAL 82 HA 0.01 0.16 0.95 -0.75 4.13 4.49 2dkrA5 VAL 82 HB 0.02 -0.06 -0.05 -0.04 2.12 1.99 2dkrA5 VAL 82 HG13 0.02 0.04 -0.16 -0.04 0.97 0.82 2dkrA5 VAL 82 HG23 0.03 0.03 -0.00 -0.04 0.95 0.97 2dkrA5 LYS 83 H -0.00 0.13 0.14 -0.55 8.42 8.14 2dkrA5 LYS 83 HA -0.02 0.26 0.83 -0.75 4.32 4.63 2dkrA5 LYS 83 HB2 -0.00 -0.09 0.12 -0.04 1.87 1.86 2dkrA5 LYS 83 HB3 -0.01 0.04 -0.10 -0.04 1.79 1.68 2dkrA5 LYS 83 HG2 -0.01 0.06 -0.15 -0.04 1.46 1.33 2dkrA5 LYS 83 HG3 -0.00 -0.03 -0.28 -0.04 1.46 1.11 2dkrA5 LYS 83 HD2 0.00 0.04 -0.10 -0.04 1.69 1.59 2dkrA5 LYS 83 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.54 2dkrA5 LYS 83 HE2 -0.00 -0.04 -0.09 -0.04 2.99 2.81 2dkrA5 LYS 83 HE3 0.00 0.04 -0.08 -0.04 2.99 2.91 2dkrA5 LEU 84 H -0.05 0.80 0.25 -0.55 8.37 8.83 2dkrA5 LEU 84 HA -0.04 0.12 1.00 -0.75 4.35 4.68 2dkrA5 LEU 84 HB2 -0.12 0.04 0.20 -0.04 1.64 1.73 2dkrA5 LEU 84 HB3 -0.12 0.02 -0.02 -0.04 1.64 1.48 2dkrA5 LEU 84 HG -0.03 -0.06 -0.22 -0.04 1.64 1.29 2dkrA5 LEU 84 HD13 -0.13 -0.01 -0.07 -0.04 0.93 0.69 2dkrA5 LEU 84 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 2dkrA5 VAL 85 H -0.03 0.64 0.36 -0.55 8.24 8.66 2dkrA5 VAL 85 HA -0.03 0.20 0.71 -0.75 4.13 4.25 2dkrA5 VAL 85 HB -0.01 -0.26 0.22 -0.04 2.12 2.03 2dkrA5 VAL 85 HG13 -0.01 0.05 -0.10 -0.04 0.97 0.87 2dkrA5 VAL 85 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.80 2dkrA5 VAL 86 H -0.03 0.56 0.26 -0.55 8.24 8.49 2dkrA5 VAL 86 HA -0.02 0.25 0.80 -0.75 4.13 4.41 2dkrA5 VAL 86 HB -0.03 -0.07 -0.02 -0.04 2.12 1.96 2dkrA5 VAL 86 HG13 -0.07 0.01 -0.41 -0.04 0.97 0.46 2dkrA5 VAL 86 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.76 2dkrA5 ARG 87 H -0.01 0.25 0.21 -0.55 8.46 8.35 2dkrA5 ARG 87 HA -0.01 0.11 0.91 -0.75 4.34 4.60 2dkrA5 ARG 87 HB2 -0.01 -0.03 0.20 -0.04 1.90 2.02 2dkrA5 ARG 87 HB3 -0.01 0.05 -0.02 -0.04 1.80 1.78 2dkrA5 ARG 87 HG2 -0.01 -0.04 -0.11 -0.04 1.67 1.47 2dkrA5 ARG 87 HG3 -0.01 0.00 -0.01 -0.04 1.67 1.62 2dkrA5 ARG 87 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.19 2dkrA5 ARG 87 HD3 -0.01 0.01 0.08 -0.04 3.22 3.26 2dkrA5 SER 88 H -0.01 0.19 0.26 -0.55 8.46 8.35 2dkrA5 SER 88 HA -0.01 0.15 0.94 -0.75 4.49 4.81 2dkrA5 SER 88 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.95 2dkrA5 SER 88 HB3 -0.01 -0.02 -0.08 -0.04 3.93 3.78 2dkrA5 GLY 89 H -0.01 0.07 0.09 -0.55 8.43 8.03 2dkrA5 GLY 89 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 2dkrA5 GLY 89 HA3 -0.01 0.02 0.36 -0.51 4.01 3.87 2dkrA5 PRO 90 HA -0.00 0.12 0.48 -0.51 4.44 4.53 2dkrA5 PRO 90 HB2 -0.00 0.03 0.01 -0.04 2.28 2.27 2dkrA5 PRO 90 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 2dkrA5 PRO 90 HG2 -0.00 -0.04 0.16 -0.04 2.03 2.11 2dkrA5 PRO 90 HG3 -0.00 0.05 0.11 -0.04 2.03 2.14 2dkrA5 PRO 90 HD2 -0.01 0.10 0.25 -0.04 3.68 3.98 2dkrA5 PRO 90 HD3 -0.01 0.13 0.20 -0.04 3.65 3.94 2dkrA5 SER 91 H -0.00 0.17 0.06 -0.55 8.46 8.13 2dkrA5 SER 91 HA -0.00 0.21 0.65 -0.75 4.49 4.60 2dkrA5 SER 91 HB2 -0.00 -0.04 -0.10 -0.04 3.95 3.76 2dkrA5 SER 91 HB3 -0.00 0.00 0.01 -0.04 3.93 3.90 2dkrA5 SER 92 H -0.00 0.18 0.07 -0.55 8.46 8.17 2dkrA5 SER 92 HA -0.00 0.10 0.67 -0.75 4.49 4.51 2dkrA5 SER 92 HB2 0.00 0.03 0.05 -0.04 3.95 4.00 2dkrA5 SER 92 HB3 0.00 -0.00 0.18 -0.04 3.93 4.07 2dkrA5 GLY 93 H -0.00 0.21 0.09 -0.55 8.43 8.18 2dkrA5 GLY 93 HA2 -0.00 0.09 0.14 -0.51 4.01 3.73 2dkrA5 GLY 93 HA3 -0.00 0.04 0.19 -0.51 4.01 3.73