============================================================================= 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 -0.101 3.281 3.057 -99.200 -91.000 TYR 33 0.840 -1.444 -8.743 5.695 -99.200 -91.000 HIS 46 0.900 -7.507 6.261 -4.226 -99.200 -91.000 HIS 68 0.900 6.361 -3.722 7.143 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkrA12 GLY 1 HA2 0.00 0.01 0.11 -0.51 4.01 3.62 2dkrA12 GLY 1 HA3 0.00 -0.11 0.18 -0.51 4.01 3.58 2dkrA12 SER 2 H 0.00 0.07 0.07 -0.55 8.46 8.05 2dkrA12 SER 2 HA 0.00 0.20 0.64 -0.75 4.49 4.57 2dkrA12 SER 2 HB2 0.00 0.04 -0.01 -0.04 3.95 3.94 2dkrA12 SER 2 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 2dkrA12 SER 3 H 0.00 0.05 0.06 -0.55 8.46 8.02 2dkrA12 SER 3 HA 0.00 0.04 0.33 -0.75 4.49 4.11 2dkrA12 SER 3 HB2 0.00 0.04 -0.01 -0.04 3.95 3.94 2dkrA12 SER 3 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 2dkrA12 GLY 4 H 0.00 0.06 -0.77 -0.55 8.43 7.18 2dkrA12 GLY 4 HA2 0.00 0.10 0.21 -0.51 4.01 3.81 2dkrA12 GLY 4 HA3 0.00 0.18 0.85 -0.51 4.01 4.53 2dkrA12 SER 5 H 0.00 0.18 -0.26 -0.55 8.46 7.84 2dkrA12 SER 5 HA 0.00 0.12 0.83 -0.75 4.49 4.68 2dkrA12 SER 5 HB2 0.00 0.04 -0.02 -0.04 3.95 3.93 2dkrA12 SER 5 HB3 0.00 0.05 0.05 -0.04 3.93 3.99 2dkrA12 SER 6 H -0.00 0.15 0.11 -0.55 8.46 8.17 2dkrA12 SER 6 HA 0.00 0.12 0.45 -0.75 4.49 4.31 2dkrA12 SER 6 HB2 -0.00 -0.13 0.16 -0.04 3.95 3.94 2dkrA12 SER 6 HB3 -0.00 0.21 0.08 -0.04 3.93 4.17 2dkrA12 GLY 7 H -0.00 -0.04 -0.04 -0.55 8.43 7.80 2dkrA12 GLY 7 HA2 0.01 0.11 0.24 -0.51 4.01 3.86 2dkrA12 GLY 7 HA3 -0.00 0.12 0.47 -0.51 4.01 4.09 2dkrA12 VAL 8 H 0.00 0.14 0.03 -0.55 8.24 7.86 2dkrA12 VAL 8 HA -0.02 0.04 0.44 -0.75 4.13 3.84 2dkrA12 VAL 8 HB 0.00 0.05 0.12 -0.04 2.12 2.25 2dkrA12 VAL 8 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.68 2dkrA12 VAL 8 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.88 2dkrA12 VAL 9 H -0.05 0.58 0.20 -0.55 8.24 8.42 2dkrA12 VAL 9 HA -0.04 0.17 0.77 -0.75 4.13 4.27 2dkrA12 VAL 9 HB -0.15 0.02 0.25 -0.04 2.12 2.21 2dkrA12 VAL 9 HG13 -0.49 -0.02 -0.17 -0.04 0.97 0.25 2dkrA12 VAL 9 HG23 -0.04 0.05 -0.12 -0.04 0.95 0.79 2dkrA12 GLU 10 H -0.01 0.27 0.08 -0.55 8.60 8.39 2dkrA12 GLU 10 HA -0.03 0.32 0.92 -0.75 4.29 4.74 2dkrA12 GLU 10 HB2 0.00 -0.04 -0.01 -0.04 2.09 2.00 2dkrA12 GLU 10 HB3 0.02 0.02 0.10 -0.04 1.99 2.09 2dkrA12 GLU 10 HG2 0.00 0.08 -0.21 -0.04 2.34 2.17 2dkrA12 GLU 10 HG3 -0.00 -0.08 -0.21 -0.04 2.34 2.00 2dkrA12 LEU 11 H -0.04 0.49 0.31 -0.55 8.37 8.58 2dkrA12 LEU 11 HA -0.01 0.24 0.89 -0.75 4.35 4.71 2dkrA12 LEU 11 HB2 0.01 -0.07 0.01 -0.04 1.64 1.55 2dkrA12 LEU 11 HB3 0.02 0.07 -0.01 -0.04 1.64 1.68 2dkrA12 LEU 11 HG -0.24 -0.03 -0.38 -0.04 1.64 0.95 2dkrA12 LEU 11 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 2dkrA12 LEU 11 HD23 -0.17 0.01 -0.14 -0.04 0.89 0.55 2dkrA12 PRO 12 HA 0.02 0.16 0.55 -0.51 4.44 4.65 2dkrA12 PRO 12 HB2 0.02 -0.01 -0.05 -0.04 2.28 2.20 2dkrA12 PRO 12 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 2dkrA12 PRO 12 HG2 0.03 0.01 0.12 -0.04 2.03 2.15 2dkrA12 PRO 12 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 2dkrA12 PRO 12 HD2 0.04 0.05 0.21 -0.04 3.68 3.94 2dkrA12 PRO 12 HD3 0.05 0.21 0.20 -0.04 3.65 4.07 2dkrA12 LYS 13 H 0.01 0.67 0.04 -0.55 8.42 8.59 2dkrA12 LYS 13 HA 0.01 0.12 0.71 -0.75 4.32 4.40 2dkrA12 LYS 13 HB2 0.01 0.01 -0.31 -0.04 1.87 1.55 2dkrA12 LYS 13 HB3 0.01 -0.17 -0.45 -0.04 1.79 1.14 2dkrA12 LYS 13 HG2 0.00 0.03 -0.25 -0.04 1.46 1.21 2dkrA12 LYS 13 HG3 0.00 -0.04 -0.37 -0.04 1.46 1.01 2dkrA12 LYS 13 HD2 0.01 -0.03 -0.16 -0.04 1.69 1.46 2dkrA12 LYS 13 HD3 -0.00 0.25 -0.11 -0.04 1.68 1.78 2dkrA12 LYS 13 HE2 -0.01 -0.06 -0.21 -0.04 2.99 2.67 2dkrA12 LYS 13 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 2dkrA12 THR 14 H 0.00 0.32 0.10 -0.55 8.28 8.16 2dkrA12 THR 14 HA 0.00 0.15 0.55 -0.75 4.39 4.33 2dkrA12 THR 14 HB 0.01 0.18 -0.22 -0.04 4.32 4.24 2dkrA12 THR 14 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.02 2dkrA12 ASP 15 H -0.00 0.20 0.14 -0.55 8.40 8.19 2dkrA12 ASP 15 HA -0.01 0.07 0.32 -0.75 4.63 4.26 2dkrA12 ASP 15 HB2 -0.00 0.01 0.15 -0.04 2.71 2.83 2dkrA12 ASP 15 HB3 -0.00 0.02 0.01 -0.04 2.70 2.69 2dkrA12 GLU 16 H 0.00 -0.05 -0.65 -0.55 8.60 7.35 2dkrA12 GLU 16 HA 0.00 -0.00 0.31 -0.75 4.29 3.85 2dkrA12 GLU 16 HB2 0.01 -0.00 0.06 -0.04 2.09 2.11 2dkrA12 GLU 16 HB3 0.01 -0.09 0.03 -0.04 1.99 1.89 2dkrA12 GLU 16 HG2 0.01 -0.12 0.03 -0.04 2.34 2.22 2dkrA12 GLU 16 HG3 0.01 0.23 -0.18 -0.04 2.34 2.36 2dkrA12 GLY 17 H -0.00 0.53 -0.20 -0.55 8.43 8.21 2dkrA12 GLY 17 HA2 -0.03 -0.02 0.32 -0.51 4.01 3.78 2dkrA12 GLY 17 HA3 -0.02 0.14 0.71 -0.51 4.01 4.33 2dkrA12 LEU 18 H -0.07 0.08 0.16 -0.55 8.37 7.99 2dkrA12 LEU 18 HA 0.05 0.25 0.86 -0.75 4.35 4.76 2dkrA12 LEU 18 HB2 -0.28 -0.10 0.23 -0.04 1.64 1.46 2dkrA12 LEU 18 HB3 0.23 0.00 0.00 -0.04 1.64 1.84 2dkrA12 LEU 18 HG 0.14 0.04 -0.03 -0.04 1.64 1.74 2dkrA12 LEU 18 HD13 0.10 0.05 -0.13 -0.04 0.93 0.91 2dkrA12 LEU 18 HD23 -0.04 0.02 -0.05 -0.04 0.89 0.77 2dkrA12 GLY 19 H -0.14 0.11 0.23 -0.55 8.43 8.08 2dkrA12 GLY 19 HA2 -0.02 0.11 0.34 -0.51 4.01 3.93 2dkrA12 GLY 19 HA3 0.03 0.10 0.93 -0.51 4.01 4.57 2dkrA12 PHE 20 H -0.29 0.12 0.20 -0.55 8.34 7.83 2dkrA12 PHE 20 HA 0.02 0.18 0.87 -0.75 4.62 4.93 2dkrA12 PHE 20 HB2 0.02 0.10 0.05 -0.04 3.15 3.27 2dkrA12 PHE 20 HB3 0.01 -0.04 -0.28 -0.04 3.06 2.71 2dkrA12 PHE 20 HD2 0.00 0.04 -0.42 -0.04 7.28 6.86 2dkrA12 PHE 20 HE2 -0.02 0.02 -0.14 -0.04 7.38 7.20 2dkrA12 PHE 20 HZ -0.02 0.03 -0.09 -0.04 7.32 7.20 2dkrA12 ASN 21 H 0.22 0.61 0.34 -0.55 8.53 9.15 2dkrA12 ASN 21 HA 0.06 0.22 0.97 -0.75 4.76 5.26 2dkrA12 ASN 21 HB2 0.09 -0.00 0.11 -0.04 2.88 3.03 2dkrA12 ASN 21 HB3 0.10 0.03 0.07 -0.04 2.79 2.94 2dkrA12 ASN 21 HD21 0.03 -0.04 -0.25 -0.04 7.03 6.73 2dkrA12 ASN 21 HD22 -0.01 0.03 -0.14 -0.04 7.74 7.58 2dkrA12 ILE 22 H 0.17 0.25 0.21 -0.55 8.25 8.33 2dkrA12 ILE 22 HA 0.19 0.30 0.96 -0.75 4.18 4.88 2dkrA12 ILE 22 HB 0.25 0.06 -0.02 -0.04 1.89 2.14 2dkrA12 ILE 22 HG12 0.16 -0.04 -0.11 -0.04 1.49 1.46 2dkrA12 ILE 22 HG13 0.23 -0.01 0.00 -0.04 1.21 1.39 2dkrA12 ILE 22 HG23 0.22 0.04 -0.29 -0.04 0.93 0.86 2dkrA12 ILE 22 HD13 -0.22 0.01 -0.15 -0.04 0.88 0.48 2dkrA12 MET 23 H 0.01 0.38 0.29 -0.55 8.47 8.61 2dkrA12 MET 23 HA -0.26 0.21 0.96 -0.75 4.52 4.68 2dkrA12 MET 23 HB2 -0.08 0.07 -0.01 -0.04 2.15 2.09 2dkrA12 MET 23 HB3 -0.08 -0.04 0.14 -0.04 2.03 2.01 2dkrA12 MET 23 HG2 0.14 -0.08 -0.12 -0.04 2.63 2.54 2dkrA12 MET 23 HG3 0.11 0.06 -0.06 -0.04 2.56 2.63 2dkrA12 MET 23 HE3 0.11 -0.02 -0.23 -0.04 2.10 1.92 2dkrA12 GLY 24 H -0.29 0.08 0.13 -0.55 8.43 7.81 2dkrA12 GLY 24 HA2 -0.20 -0.00 0.24 -0.51 4.01 3.54 2dkrA12 GLY 24 HA3 -0.29 0.28 0.38 -0.51 4.01 3.87 2dkrA12 GLY 25 H -0.11 0.60 0.16 -0.55 8.43 8.53 2dkrA12 GLY 25 HA2 0.04 0.16 0.36 -0.51 4.01 4.06 2dkrA12 GLY 25 HA3 0.00 -0.12 0.91 -0.51 4.01 4.29 2dkrA12 LYS 26 H 0.01 -0.11 0.26 -0.55 8.42 8.03 2dkrA12 LYS 26 HA -0.00 0.35 0.78 -0.75 4.32 4.70 2dkrA12 LYS 26 HB2 0.01 0.04 -0.03 -0.04 1.87 1.85 2dkrA12 LYS 26 HB3 0.01 -0.17 0.23 -0.04 1.79 1.82 2dkrA12 LYS 26 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.39 2dkrA12 LYS 26 HG3 -0.00 0.05 -0.27 -0.04 1.46 1.20 2dkrA12 LYS 26 HD2 -0.00 0.06 0.03 -0.04 1.69 1.74 2dkrA12 LYS 26 HD3 0.00 0.01 -0.09 -0.04 1.68 1.56 2dkrA12 LYS 26 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2dkrA12 LYS 26 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.89 2dkrA12 GLU 27 H -0.00 -0.00 0.15 -0.55 8.60 8.20 2dkrA12 GLU 27 HA -0.01 0.15 0.38 -0.75 4.29 4.06 2dkrA12 GLU 27 HB2 -0.01 0.01 0.14 -0.04 2.09 2.20 2dkrA12 GLU 27 HB3 -0.02 -0.12 0.14 -0.04 1.99 1.96 2dkrA12 GLU 27 HG2 -0.01 0.02 -0.18 -0.04 2.34 2.13 2dkrA12 GLU 27 HG3 -0.01 0.07 -0.03 -0.04 2.34 2.33 2dkrA12 GLN 28 H -0.04 -0.03 -0.21 -0.55 8.47 7.65 2dkrA12 GLN 28 HA -0.03 0.09 0.27 -0.75 4.36 3.94 2dkrA12 GLN 28 HB2 -0.08 -0.07 -0.04 -0.04 2.15 1.93 2dkrA12 GLN 28 HB3 -0.07 -0.06 -0.19 -0.04 2.02 1.66 2dkrA12 GLN 28 HG2 -0.04 0.07 -0.06 -0.04 2.40 2.33 2dkrA12 GLN 28 HG3 -0.03 0.06 0.04 -0.04 2.39 2.41 2dkrA12 GLN 28 HE21 -0.02 0.06 -0.00 -0.04 6.97 6.97 2dkrA12 GLN 28 HE22 -0.04 -0.02 0.01 -0.04 7.69 7.61 2dkrA12 ASN 29 H -0.02 -0.01 -1.12 -0.55 8.53 6.83 2dkrA12 ASN 29 HA -0.01 0.10 0.30 -0.75 4.76 4.39 2dkrA12 ASN 29 HB2 -0.01 0.10 -0.18 -0.04 2.88 2.75 2dkrA12 ASN 29 HB3 -0.01 0.07 0.29 -0.04 2.79 3.11 2dkrA12 ASN 29 HD21 -0.00 0.05 0.05 -0.04 7.03 7.08 2dkrA12 ASN 29 HD22 -0.00 -0.06 0.04 -0.04 7.74 7.67 2dkrA12 SER 30 H -0.04 0.10 -0.06 -0.55 8.46 7.91 2dkrA12 SER 30 HA -0.01 0.21 0.72 -0.75 4.49 4.66 2dkrA12 SER 30 HB2 -0.07 -0.23 -0.16 -0.04 3.95 3.45 2dkrA12 SER 30 HB3 -0.05 0.09 -0.00 -0.04 3.93 3.93 2dkrA12 PRO 31 HA -0.03 0.11 0.52 -0.51 4.44 4.53 2dkrA12 PRO 31 HB2 0.05 0.05 -0.06 -0.04 2.28 2.27 2dkrA12 PRO 31 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 2dkrA12 PRO 31 HG2 0.16 0.00 0.07 -0.04 2.03 2.23 2dkrA12 PRO 31 HG3 0.08 0.06 0.08 -0.04 2.03 2.20 2dkrA12 PRO 31 HD2 0.04 0.08 0.22 -0.04 3.68 3.98 2dkrA12 PRO 31 HD3 0.02 0.18 0.18 -0.04 3.65 3.99 2dkrA12 ILE 32 H -0.05 0.16 0.20 -0.55 8.25 8.02 2dkrA12 ILE 32 HA -0.26 0.38 0.67 -0.75 4.18 4.22 2dkrA12 ILE 32 HB 0.01 0.00 0.13 -0.04 1.89 2.00 2dkrA12 ILE 32 HG12 0.24 -0.09 -0.12 -0.04 1.49 1.48 2dkrA12 ILE 32 HG13 0.04 0.03 -0.18 -0.04 1.21 1.05 2dkrA12 ILE 32 HG23 0.12 -0.01 -0.13 -0.04 0.93 0.87 2dkrA12 ILE 32 HD13 0.02 0.01 -0.00 -0.04 0.88 0.86 2dkrA12 TYR 33 H -0.44 0.24 0.29 -0.55 8.29 7.84 2dkrA12 TYR 33 HA 0.01 0.22 0.79 -0.75 4.56 4.83 2dkrA12 TYR 33 HB2 0.01 -0.09 -0.28 -0.04 3.06 2.65 2dkrA12 TYR 33 HB3 0.01 0.06 -0.30 -0.04 2.98 2.70 2dkrA12 TYR 33 HD2 0.01 -0.06 -0.42 -0.04 7.15 6.64 2dkrA12 TYR 33 HE2 0.00 -0.05 -0.08 -0.04 6.85 6.68 2dkrA12 ILE 34 H 0.16 0.28 0.00 -0.55 8.25 8.15 2dkrA12 ILE 34 HA 0.17 0.37 0.81 -0.75 4.18 4.77 2dkrA12 ILE 34 HB 0.04 -0.08 0.24 -0.04 1.89 2.04 2dkrA12 ILE 34 HG12 -0.01 0.12 0.08 -0.04 1.49 1.65 2dkrA12 ILE 34 HG13 -0.08 -0.00 -0.03 -0.04 1.21 1.05 2dkrA12 ILE 34 HG23 0.09 0.00 -0.26 -0.04 0.93 0.72 2dkrA12 ILE 34 HD13 -0.13 0.05 -0.10 -0.04 0.88 0.66 2dkrA12 SER 35 H 0.18 0.24 0.12 -0.55 8.46 8.46 2dkrA12 SER 35 HA 0.08 0.20 0.71 -0.75 4.49 4.72 2dkrA12 SER 35 HB2 0.24 0.02 -0.05 -0.04 3.95 4.11 2dkrA12 SER 35 HB3 0.14 -0.05 -0.03 -0.04 3.93 3.94 2dkrA12 ARG 36 H 0.11 0.08 0.06 -0.55 8.46 8.16 2dkrA12 ARG 36 HA 0.05 0.23 0.81 -0.75 4.34 4.68 2dkrA12 ARG 36 HB2 0.05 0.01 -0.20 -0.04 1.90 1.73 2dkrA12 ARG 36 HB3 0.06 -0.07 -0.05 -0.04 1.80 1.70 2dkrA12 ARG 36 HG2 0.04 0.02 -0.05 -0.04 1.67 1.64 2dkrA12 ARG 36 HG3 0.03 0.07 -0.01 -0.04 1.67 1.72 2dkrA12 ARG 36 HD2 0.03 -0.01 -0.09 -0.04 3.22 3.11 2dkrA12 ARG 36 HD3 0.03 -0.06 -0.18 -0.04 3.22 2.97 2dkrA12 VAL 37 H 0.05 0.28 0.08 -0.55 8.24 8.09 2dkrA12 VAL 37 HA 0.11 0.13 1.00 -0.75 4.13 4.61 2dkrA12 VAL 37 HB 0.05 0.00 -0.00 -0.04 2.12 2.13 2dkrA12 VAL 37 HG13 0.07 0.07 -0.18 -0.04 0.97 0.89 2dkrA12 VAL 37 HG23 0.07 0.02 -0.36 -0.04 0.95 0.64 2dkrA12 ILE 38 H 0.07 0.69 0.22 -0.55 8.25 8.68 2dkrA12 ILE 38 HA 0.03 0.13 0.46 -0.75 4.18 4.04 2dkrA12 ILE 38 HB 0.04 -0.05 0.27 -0.04 1.89 2.11 2dkrA12 ILE 38 HG12 0.03 0.03 -0.15 -0.04 1.49 1.36 2dkrA12 ILE 38 HG13 0.00 -0.02 0.02 -0.04 1.21 1.18 2dkrA12 ILE 38 HG23 0.02 0.04 -0.17 -0.04 0.93 0.78 2dkrA12 ILE 38 HD13 0.01 0.02 -0.12 -0.04 0.88 0.75 2dkrA12 PRO 39 HA 0.03 0.11 0.40 -0.51 4.44 4.46 2dkrA12 PRO 39 HB2 0.02 0.04 0.12 -0.04 2.28 2.41 2dkrA12 PRO 39 HB3 0.02 0.04 0.15 -0.04 2.02 2.19 2dkrA12 PRO 39 HG2 0.01 0.03 -0.00 -0.04 2.03 2.03 2dkrA12 PRO 39 HG3 0.01 0.04 0.08 -0.04 2.03 2.13 2dkrA12 PRO 39 HD2 0.02 0.02 0.21 -0.04 3.68 3.89 2dkrA12 PRO 39 HD3 0.02 0.28 0.30 -0.04 3.65 4.21 2dkrA12 GLY 40 H 0.02 -0.06 -0.92 -0.55 8.43 6.92 2dkrA12 GLY 40 HA2 0.02 0.21 0.64 -0.51 4.01 4.36 2dkrA12 GLY 40 HA3 0.02 0.01 0.30 -0.51 4.01 3.83 2dkrA12 GLY 41 H 0.04 0.23 0.01 -0.55 8.43 8.16 2dkrA12 GLY 41 HA2 0.02 0.31 0.88 -0.51 4.01 4.71 2dkrA12 GLY 41 HA3 0.04 -0.03 0.41 -0.51 4.01 3.92 2dkrA12 VAL 42 H 0.05 0.45 0.23 -0.55 8.24 8.41 2dkrA12 VAL 42 HA 0.06 0.09 0.59 -0.75 4.13 4.12 2dkrA12 VAL 42 HB 0.07 -0.02 0.35 -0.04 2.12 2.47 2dkrA12 VAL 42 HG13 0.07 -0.03 0.01 -0.04 0.97 0.98 2dkrA12 VAL 42 HG23 0.03 0.02 0.07 -0.04 0.95 1.04 2dkrA12 ALA 43 H 0.11 0.63 0.09 -0.55 8.40 8.68 2dkrA12 ALA 43 HA 0.08 0.04 0.29 -0.75 4.34 4.00 2dkrA12 ALA 43 HB3 0.22 0.01 -0.18 -0.04 1.41 1.42 2dkrA12 ASP 44 H 0.08 0.03 -0.43 -0.55 8.40 7.53 2dkrA12 ASP 44 HA 0.06 0.13 0.56 -0.75 4.63 4.64 2dkrA12 ASP 44 HB2 0.05 0.19 0.07 -0.04 2.71 2.98 2dkrA12 ASP 44 HB3 0.04 -0.02 0.01 -0.04 2.70 2.69 2dkrA12 ARG 45 H 0.06 0.34 -0.03 -0.55 8.46 8.27 2dkrA12 ARG 45 HA 0.03 0.01 0.29 -0.75 4.34 3.91 2dkrA12 ARG 45 HB2 0.05 0.07 0.25 -0.04 1.90 2.24 2dkrA12 ARG 45 HB3 0.04 -0.02 -0.04 -0.04 1.80 1.74 2dkrA12 ARG 45 HG2 0.02 -0.04 0.03 -0.04 1.67 1.64 2dkrA12 ARG 45 HG3 0.03 0.11 0.01 -0.04 1.67 1.79 2dkrA12 ARG 45 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.11 2dkrA12 ARG 45 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.13 2dkrA12 HIS 46 H 0.14 0.49 -0.38 -0.55 8.41 8.12 2dkrA12 HIS 46 HA 0.01 -0.03 0.32 -0.75 4.63 4.18 2dkrA12 HIS 46 HB2 0.02 -0.00 0.05 -0.04 3.26 3.29 2dkrA12 HIS 46 HB3 0.01 0.02 0.01 -0.04 3.20 3.21 2dkrA12 HIS 46 HD2 0.01 0.02 -0.02 -0.04 6.97 6.93 2dkrA12 HIS 46 HE1 -0.01 -0.01 -0.20 -0.04 7.75 7.49 2dkrA12 GLY 47 H 0.13 0.22 -0.23 -0.55 8.43 8.00 2dkrA12 GLY 47 HA2 0.02 0.01 0.30 -0.51 4.01 3.83 2dkrA12 GLY 47 HA3 -0.07 0.14 0.69 -0.51 4.01 4.27 2dkrA12 GLY 48 H 0.15 0.11 0.11 -0.55 8.43 8.25 2dkrA12 GLY 48 HA2 0.07 0.11 0.46 -0.51 4.01 4.14 2dkrA12 GLY 48 HA3 0.23 0.04 0.21 -0.51 4.01 3.98 2dkrA12 LEU 49 H 0.10 0.15 0.16 -0.55 8.37 8.23 2dkrA12 LEU 49 HA -0.03 0.09 0.65 -0.75 4.35 4.30 2dkrA12 LEU 49 HB2 -0.04 0.13 0.15 -0.04 1.64 1.84 2dkrA12 LEU 49 HB3 -0.11 -0.03 -0.05 -0.04 1.64 1.41 2dkrA12 LEU 49 HG -0.14 -0.01 -0.05 -0.04 1.64 1.39 2dkrA12 LEU 49 HD13 -0.28 0.00 -0.03 -0.04 0.93 0.58 2dkrA12 LEU 49 HD23 -0.20 0.01 -0.04 -0.04 0.89 0.61 2dkrA12 LYS 50 H -0.02 0.18 0.20 -0.55 8.42 8.22 2dkrA12 LYS 50 HA 0.01 0.19 0.77 -0.75 4.32 4.54 2dkrA12 LYS 50 HB2 -0.00 0.00 -0.06 -0.04 1.87 1.77 2dkrA12 LYS 50 HB3 -0.00 0.01 0.00 -0.04 1.79 1.77 2dkrA12 LYS 50 HG2 0.01 0.00 -0.09 -0.04 1.46 1.34 2dkrA12 LYS 50 HG3 0.02 0.02 -0.71 -0.04 1.46 0.74 2dkrA12 LYS 50 HD2 0.01 0.06 -0.15 -0.04 1.69 1.57 2dkrA12 LYS 50 HD3 0.00 -0.02 -0.09 -0.04 1.68 1.53 2dkrA12 LYS 50 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 2dkrA12 LYS 50 HE3 0.01 0.03 -0.16 -0.04 2.99 2.82 2dkrA12 ARG 51 H 0.01 0.16 0.05 -0.55 8.46 8.12 2dkrA12 ARG 51 HA 0.02 0.01 0.33 -0.75 4.34 3.95 2dkrA12 ARG 51 HB2 0.02 -0.09 -0.10 -0.04 1.90 1.69 2dkrA12 ARG 51 HB3 -0.01 -0.03 0.14 -0.04 1.80 1.86 2dkrA12 ARG 51 HG2 -0.05 0.07 -0.19 -0.04 1.67 1.47 2dkrA12 ARG 51 HG3 0.02 -0.01 -0.12 -0.04 1.67 1.51 2dkrA12 ARG 51 HD2 -0.02 0.02 0.05 -0.04 3.22 3.24 2dkrA12 ARG 51 HD3 -0.00 -0.06 0.02 -0.04 3.22 3.14 2dkrA12 GLY 52 H 0.00 0.16 0.38 -0.55 8.43 8.43 2dkrA12 GLY 52 HA2 -0.24 0.00 0.31 -0.51 4.01 3.58 2dkrA12 GLY 52 HA3 -0.09 0.21 0.85 -0.51 4.01 4.47 2dkrA12 ASP 53 H -0.01 0.40 -0.02 -0.55 8.40 8.23 2dkrA12 ASP 53 HA 0.00 0.09 0.40 -0.75 4.63 4.37 2dkrA12 ASP 53 HB2 -0.03 -0.03 0.21 -0.04 2.71 2.83 2dkrA12 ASP 53 HB3 -0.02 0.00 -0.03 -0.04 2.70 2.61 2dkrA12 GLN 54 H 0.04 0.19 0.32 -0.55 8.47 8.47 2dkrA12 GLN 54 HA 0.14 0.11 0.58 -0.75 4.36 4.44 2dkrA12 GLN 54 HB2 0.09 0.07 0.17 -0.04 2.15 2.44 2dkrA12 GLN 54 HB3 0.04 -0.09 0.15 -0.04 2.02 2.09 2dkrA12 GLN 54 HG2 0.12 0.02 -0.19 -0.04 2.40 2.31 2dkrA12 GLN 54 HG3 0.07 -0.03 -0.03 -0.04 2.39 2.36 2dkrA12 GLN 54 HE21 0.01 -0.26 -0.01 -0.04 6.97 6.67 2dkrA12 GLN 54 HE22 0.01 0.10 0.05 -0.04 7.69 7.81 2dkrA12 LEU 55 H 0.04 0.64 0.41 -0.55 8.37 8.92 2dkrA12 LEU 55 HA -0.02 0.05 0.41 -0.75 4.35 4.03 2dkrA12 LEU 55 HB2 -0.00 0.00 0.01 -0.04 1.64 1.61 2dkrA12 LEU 55 HB3 0.01 -0.04 0.10 -0.04 1.64 1.67 2dkrA12 LEU 55 HG -0.02 -0.06 -0.31 -0.04 1.64 1.21 2dkrA12 LEU 55 HD13 -0.08 0.02 -0.13 -0.04 0.93 0.71 2dkrA12 LEU 55 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.71 2dkrA12 LEU 56 H -0.01 0.67 0.52 -0.55 8.37 9.00 2dkrA12 LEU 56 HA 0.00 0.06 0.59 -0.75 4.35 4.25 2dkrA12 LEU 56 HB2 -0.01 -0.02 -0.03 -0.04 1.64 1.54 2dkrA12 LEU 56 HB3 -0.00 -0.05 -0.03 -0.04 1.64 1.52 2dkrA12 LEU 56 HG 0.00 0.10 -0.01 -0.04 1.64 1.69 2dkrA12 LEU 56 HD13 -0.00 0.02 -0.32 -0.04 0.93 0.60 2dkrA12 LEU 56 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 2dkrA12 SER 57 H -0.01 0.36 0.25 -0.55 8.46 8.51 2dkrA12 SER 57 HA -0.01 0.06 0.89 -0.75 4.49 4.68 2dkrA12 SER 57 HB2 -0.01 0.01 -0.16 -0.04 3.95 3.75 2dkrA12 SER 57 HB3 -0.00 0.03 -0.22 -0.04 3.93 3.70 2dkrA12 VAL 58 H -0.01 0.53 0.28 -0.55 8.24 8.50 2dkrA12 VAL 58 HA -0.01 0.41 1.22 -0.75 4.13 4.99 2dkrA12 VAL 58 HB -0.00 -0.00 0.05 -0.04 2.12 2.13 2dkrA12 VAL 58 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 2dkrA12 VAL 58 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.74 2dkrA12 ASN 59 H -0.01 0.63 0.34 -0.55 8.53 8.94 2dkrA12 ASN 59 HA -0.00 -0.01 0.39 -0.75 4.76 4.39 2dkrA12 ASN 59 HB2 -0.00 0.11 -0.24 -0.04 2.88 2.71 2dkrA12 ASN 59 HB3 -0.00 0.06 0.20 -0.04 2.79 3.00 2dkrA12 ASN 59 HD21 0.00 0.04 0.16 -0.04 7.03 7.19 2dkrA12 ASN 59 HD22 0.01 0.05 0.12 -0.04 7.74 7.88 2dkrA12 GLY 60 H -0.01 0.03 -0.40 -0.55 8.43 7.51 2dkrA12 GLY 60 HA2 -0.00 -0.02 0.16 -0.51 4.01 3.63 2dkrA12 GLY 60 HA3 -0.00 0.12 0.41 -0.51 4.01 4.03 2dkrA12 VAL 61 H -0.00 0.11 -0.33 -0.55 8.24 7.47 2dkrA12 VAL 61 HA -0.00 0.18 0.86 -0.75 4.13 4.41 2dkrA12 VAL 61 HB -0.00 0.08 0.01 -0.04 2.12 2.17 2dkrA12 VAL 61 HG13 -0.00 -0.05 -0.14 -0.04 0.97 0.74 2dkrA12 VAL 61 HG23 -0.00 0.01 -0.31 -0.04 0.95 0.61 2dkrA12 SER 62 H -0.00 0.21 0.08 -0.55 8.46 8.21 2dkrA12 SER 62 HA -0.00 0.11 0.65 -0.75 4.49 4.49 2dkrA12 SER 62 HB2 -0.00 0.04 0.07 -0.04 3.95 4.02 2dkrA12 SER 62 HB3 -0.00 0.03 0.18 -0.04 3.93 4.10 2dkrA12 VAL 63 H -0.00 0.38 0.38 -0.55 8.24 8.45 2dkrA12 VAL 63 HA -0.00 0.10 0.55 -0.75 4.13 4.02 2dkrA12 VAL 63 HB -0.00 -0.06 -0.07 -0.04 2.12 1.95 2dkrA12 VAL 63 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.78 2dkrA12 VAL 63 HG23 -0.00 0.06 -0.29 -0.04 0.95 0.68 2dkrA12 GLU 64 H 0.00 0.35 0.17 -0.55 8.60 8.58 2dkrA12 GLU 64 HA 0.00 0.04 0.41 -0.75 4.29 3.99 2dkrA12 GLU 64 HB2 0.00 -0.07 0.09 -0.04 2.09 2.07 2dkrA12 GLU 64 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 2dkrA12 GLU 64 HG2 0.01 0.03 0.12 -0.04 2.34 2.45 2dkrA12 GLU 64 HG3 0.00 0.20 0.33 -0.04 2.34 2.83 2dkrA12 GLY 65 H 0.00 0.02 -0.75 -0.55 8.43 7.16 2dkrA12 GLY 65 HA2 0.00 0.20 0.84 -0.51 4.01 4.54 2dkrA12 GLY 65 HA3 0.00 -0.04 0.29 -0.51 4.01 3.75 2dkrA12 GLU 66 H 0.00 0.54 -0.20 -0.55 8.60 8.40 2dkrA12 GLU 66 HA 0.00 0.11 0.71 -0.75 4.29 4.36 2dkrA12 GLU 66 HB2 0.00 0.06 0.04 -0.04 2.09 2.15 2dkrA12 GLU 66 HB3 0.00 -0.18 0.13 -0.04 1.99 1.90 2dkrA12 GLU 66 HG2 0.00 0.11 -0.54 -0.04 2.34 1.86 2dkrA12 GLU 66 HG3 -0.00 0.02 -0.03 -0.04 2.34 2.29 2dkrA12 GLN 67 H 0.01 0.16 0.16 -0.55 8.47 8.25 2dkrA12 GLN 67 HA 0.03 0.06 0.70 -0.75 4.36 4.39 2dkrA12 GLN 67 HB2 0.01 0.12 0.13 -0.04 2.15 2.38 2dkrA12 GLN 67 HB3 0.01 0.03 0.18 -0.04 2.02 2.20 2dkrA12 GLN 67 HG2 0.02 0.12 0.05 -0.04 2.40 2.55 2dkrA12 GLN 67 HG3 0.05 -0.22 -0.06 -0.04 2.39 2.11 2dkrA12 GLN 67 HE21 0.01 0.11 0.07 -0.04 6.97 7.12 2dkrA12 GLN 67 HE22 0.01 0.01 0.09 -0.04 7.69 7.76 2dkrA12 HIS 68 H 0.11 -0.05 0.31 -0.55 8.41 8.24 2dkrA12 HIS 68 HA -0.02 0.14 0.30 -0.75 4.63 4.29 2dkrA12 HIS 68 HB2 -0.03 0.08 0.39 -0.04 3.26 3.66 2dkrA12 HIS 68 HB3 -0.02 -0.08 0.13 -0.04 3.20 3.19 2dkrA12 HIS 68 HD2 -0.04 -0.04 -0.23 -0.04 6.97 6.61 2dkrA12 HIS 68 HE1 0.00 0.15 0.04 -0.04 7.75 7.90 2dkrA12 GLU 69 H 0.07 0.03 -0.24 -0.55 8.60 7.91 2dkrA12 GLU 69 HA -0.04 0.07 0.33 -0.75 4.29 3.90 2dkrA12 GLU 69 HB2 0.01 -0.05 0.04 -0.04 2.09 2.05 2dkrA12 GLU 69 HB3 -0.01 0.07 0.00 -0.04 1.99 2.02 2dkrA12 GLU 69 HG2 0.01 0.07 0.05 -0.04 2.34 2.43 2dkrA12 GLU 69 HG3 0.04 -0.09 0.08 -0.04 2.34 2.33 2dkrA12 LYS 70 H -0.01 0.31 -0.26 -0.55 8.42 7.90 2dkrA12 LYS 70 HA -0.02 0.02 0.39 -0.75 4.32 3.96 2dkrA12 LYS 70 HB2 -0.00 -0.11 0.19 -0.04 1.87 1.90 2dkrA12 LYS 70 HB3 -0.01 0.00 0.06 -0.04 1.79 1.80 2dkrA12 LYS 70 HG2 -0.00 0.06 -0.01 -0.04 1.46 1.46 2dkrA12 LYS 70 HG3 -0.01 -0.01 -0.08 -0.04 1.46 1.32 2dkrA12 LYS 70 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.62 2dkrA12 LYS 70 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.68 2dkrA12 LYS 70 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.98 2dkrA12 LYS 70 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2dkrA12 ALA 71 H -0.04 0.29 -0.12 -0.55 8.40 7.98 2dkrA12 ALA 71 HA -0.02 -0.01 0.28 -0.75 4.34 3.83 2dkrA12 ALA 71 HB3 -0.07 0.02 -0.01 -0.04 1.41 1.31 2dkrA12 VAL 72 H -0.13 0.40 -0.46 -0.55 8.24 7.50 2dkrA12 VAL 72 HA -0.06 0.01 0.45 -0.75 4.13 3.78 2dkrA12 VAL 72 HB -0.09 0.14 0.14 -0.04 2.12 2.26 2dkrA12 VAL 72 HG13 -0.06 -0.02 -0.05 -0.04 0.97 0.80 2dkrA12 VAL 72 HG23 -0.24 -0.04 -0.06 -0.04 0.95 0.58 2dkrA12 GLU 73 H -0.05 0.69 0.11 -0.55 8.60 8.82 2dkrA12 GLU 73 HA -0.02 -0.01 0.40 -0.75 4.29 3.91 2dkrA12 GLU 73 HB2 -0.02 0.07 0.20 -0.04 2.09 2.30 2dkrA12 GLU 73 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.93 2dkrA12 GLU 73 HG2 -0.03 0.14 0.08 -0.04 2.34 2.50 2dkrA12 GLU 73 HG3 -0.02 -0.11 -0.10 -0.04 2.34 2.07 2dkrA12 LEU 74 H -0.02 0.64 -0.18 -0.55 8.37 8.27 2dkrA12 LEU 74 HA -0.01 0.03 0.34 -0.75 4.35 3.96 2dkrA12 LEU 74 HB2 -0.00 0.08 0.03 -0.04 1.64 1.71 2dkrA12 LEU 74 HB3 -0.00 -0.01 -0.12 -0.04 1.64 1.47 2dkrA12 LEU 74 HG -0.01 0.17 -0.10 -0.04 1.64 1.66 2dkrA12 LEU 74 HD13 -0.01 0.02 -0.13 -0.04 0.93 0.77 2dkrA12 LEU 74 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.77 2dkrA12 LEU 75 H 0.00 0.40 -0.19 -0.55 8.37 8.03 2dkrA12 LEU 75 HA 0.03 -0.07 0.27 -0.75 4.35 3.83 2dkrA12 LEU 75 HB2 -0.00 0.22 0.16 -0.04 1.64 1.97 2dkrA12 LEU 75 HB3 0.01 -0.05 -0.04 -0.04 1.64 1.51 2dkrA12 LEU 75 HG 0.08 0.02 0.05 -0.04 1.64 1.75 2dkrA12 LEU 75 HD13 0.13 0.01 -0.06 -0.04 0.93 0.97 2dkrA12 LEU 75 HD23 0.23 -0.03 -0.05 -0.04 0.89 1.00 2dkrA12 LYS 76 H -0.01 0.34 -0.37 -0.55 8.42 7.82 2dkrA12 LYS 76 HA -0.01 0.01 0.46 -0.75 4.32 4.02 2dkrA12 LYS 76 HB2 -0.02 0.11 0.16 -0.04 1.87 2.08 2dkrA12 LYS 76 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.69 2dkrA12 LYS 76 HG2 -0.02 -0.05 -0.00 -0.04 1.46 1.34 2dkrA12 LYS 76 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.35 2dkrA12 LYS 76 HD2 -0.03 0.18 0.07 -0.04 1.69 1.86 2dkrA12 LYS 76 HD3 -0.03 -0.07 -0.07 -0.04 1.68 1.47 2dkrA12 LYS 76 HE2 -0.06 -0.05 -0.02 -0.04 2.99 2.82 2dkrA12 LYS 76 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.84 2dkrA12 ALA 77 H -0.01 0.57 0.05 -0.55 8.40 8.46 2dkrA12 ALA 77 HA -0.01 -0.06 0.38 -0.75 4.34 3.90 2dkrA12 ALA 77 HB3 -0.00 -0.04 0.09 -0.04 1.41 1.41 2dkrA12 ALA 78 H 0.00 0.50 -0.34 -0.55 8.40 8.02 2dkrA12 ALA 78 HA 0.00 -0.04 0.37 -0.75 4.34 3.92 2dkrA12 ALA 78 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 2dkrA12 GLN 79 H 0.00 0.19 0.21 -0.55 8.47 8.33 2dkrA12 GLN 79 HA 0.00 0.15 0.69 -0.75 4.36 4.45 2dkrA12 GLN 79 HB2 0.00 -0.02 0.03 -0.04 2.15 2.12 2dkrA12 GLN 79 HB3 0.00 -0.05 0.00 -0.04 2.02 1.93 2dkrA12 GLN 79 HG2 -0.00 0.43 -0.18 -0.04 2.40 2.61 2dkrA12 GLN 79 HG3 -0.00 -0.07 -0.02 -0.04 2.39 2.26 2dkrA12 GLN 79 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 2dkrA12 GLN 79 HE22 -0.00 -0.08 0.03 -0.04 7.69 7.60 2dkrA12 GLY 80 H 0.00 0.24 0.13 -0.55 8.43 8.27 2dkrA12 GLY 80 HA2 0.01 0.05 0.49 -0.51 4.01 4.05 2dkrA12 GLY 80 HA3 0.01 0.11 0.56 -0.51 4.01 4.18 2dkrA12 SER 81 H 0.01 0.73 -0.29 -0.55 8.46 8.35 2dkrA12 SER 81 HA 0.01 0.07 0.68 -0.75 4.49 4.50 2dkrA12 SER 81 HB2 0.01 0.03 -0.12 -0.04 3.95 3.83 2dkrA12 SER 81 HB3 0.01 0.06 -0.15 -0.04 3.93 3.80 2dkrA12 VAL 82 H 0.01 0.66 0.22 -0.55 8.24 8.58 2dkrA12 VAL 82 HA 0.01 0.16 0.96 -0.75 4.13 4.51 2dkrA12 VAL 82 HB 0.02 -0.05 -0.04 -0.04 2.12 2.01 2dkrA12 VAL 82 HG13 0.02 0.03 -0.21 -0.04 0.97 0.77 2dkrA12 VAL 82 HG23 0.04 0.03 -0.03 -0.04 0.95 0.95 2dkrA12 LYS 83 H -0.00 0.12 0.17 -0.55 8.42 8.16 2dkrA12 LYS 83 HA -0.02 0.30 0.86 -0.75 4.32 4.70 2dkrA12 LYS 83 HB2 -0.01 -0.07 0.14 -0.04 1.87 1.90 2dkrA12 LYS 83 HB3 -0.01 -0.02 -0.08 -0.04 1.79 1.64 2dkrA12 LYS 83 HG2 -0.01 0.03 -0.18 -0.04 1.46 1.26 2dkrA12 LYS 83 HG3 -0.00 0.04 -0.28 -0.04 1.46 1.17 2dkrA12 LYS 83 HD2 -0.00 0.04 -0.09 -0.04 1.69 1.60 2dkrA12 LYS 83 HD3 -0.00 -0.06 -0.09 -0.04 1.68 1.49 2dkrA12 LYS 83 HE2 -0.00 -0.02 -0.10 -0.04 2.99 2.83 2dkrA12 LYS 83 HE3 0.00 0.04 -0.11 -0.04 2.99 2.88 2dkrA12 LEU 84 H -0.06 0.74 0.18 -0.55 8.37 8.68 2dkrA12 LEU 84 HA -0.04 0.17 1.10 -0.75 4.35 4.82 2dkrA12 LEU 84 HB2 -0.15 0.04 0.19 -0.04 1.64 1.68 2dkrA12 LEU 84 HB3 -0.13 0.01 -0.01 -0.04 1.64 1.46 2dkrA12 LEU 84 HG -0.04 -0.07 -0.31 -0.04 1.64 1.17 2dkrA12 LEU 84 HD13 -0.19 0.00 -0.07 -0.04 0.93 0.64 2dkrA12 LEU 84 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.73 2dkrA12 VAL 85 H -0.03 0.79 0.35 -0.55 8.24 8.80 2dkrA12 VAL 85 HA -0.03 0.20 0.73 -0.75 4.13 4.29 2dkrA12 VAL 85 HB -0.01 -0.12 0.23 -0.04 2.12 2.17 2dkrA12 VAL 85 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 2dkrA12 VAL 85 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.80 2dkrA12 VAL 86 H -0.02 0.40 0.22 -0.55 8.24 8.29 2dkrA12 VAL 86 HA -0.01 0.23 0.93 -0.75 4.13 4.52 2dkrA12 VAL 86 HB -0.01 -0.09 -0.06 -0.04 2.12 1.92 2dkrA12 VAL 86 HG13 -0.06 0.04 -0.42 -0.04 0.97 0.49 2dkrA12 VAL 86 HG23 -0.03 0.03 -0.09 -0.04 0.95 0.82 2dkrA12 ARG 87 H 0.00 0.24 0.14 -0.55 8.46 8.29 2dkrA12 ARG 87 HA -0.00 0.18 0.96 -0.75 4.34 4.72 2dkrA12 ARG 87 HB2 0.00 -0.02 -0.01 -0.04 1.90 1.83 2dkrA12 ARG 87 HB3 0.01 -0.03 0.19 -0.04 1.80 1.92 2dkrA12 ARG 87 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.58 2dkrA12 ARG 87 HG3 0.00 0.09 -0.23 -0.04 1.67 1.49 2dkrA12 ARG 87 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 2dkrA12 ARG 87 HD3 0.00 0.01 0.10 -0.04 3.22 3.30 2dkrA12 SER 88 H -0.00 0.23 0.09 -0.55 8.46 8.23 2dkrA12 SER 88 HA -0.00 0.09 0.74 -0.75 4.49 4.56 2dkrA12 SER 88 HB2 -0.00 -0.00 0.02 -0.04 3.95 3.93 2dkrA12 SER 88 HB3 -0.00 0.05 -0.03 -0.04 3.93 3.91 2dkrA12 GLY 89 H -0.00 0.12 0.17 -0.55 8.43 8.17 2dkrA12 GLY 89 HA2 -0.00 0.21 0.88 -0.51 4.01 4.59 2dkrA12 GLY 89 HA3 -0.00 0.06 0.36 -0.51 4.01 3.92 2dkrA12 PRO 90 HA -0.00 0.09 0.40 -0.51 4.44 4.42 2dkrA12 PRO 90 HB2 -0.00 0.01 0.06 -0.04 2.28 2.31 2dkrA12 PRO 90 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 2dkrA12 PRO 90 HG2 -0.00 0.03 0.01 -0.04 2.03 2.03 2dkrA12 PRO 90 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 2dkrA12 PRO 90 HD2 -0.00 0.09 0.24 -0.04 3.68 3.97 2dkrA12 PRO 90 HD3 -0.00 0.20 0.23 -0.04 3.65 4.04 2dkrA12 SER 91 H -0.00 0.11 -0.51 -0.55 8.46 7.51 2dkrA12 SER 91 HA -0.00 0.13 0.55 -0.75 4.49 4.42 2dkrA12 SER 91 HB2 -0.00 0.01 -0.34 -0.04 3.95 3.58 2dkrA12 SER 91 HB3 -0.00 -0.00 -0.15 -0.04 3.93 3.73 2dkrA12 SER 92 H -0.01 0.19 0.14 -0.55 8.46 8.24 2dkrA12 SER 92 HA -0.01 0.18 0.94 -0.75 4.49 4.84 2dkrA12 SER 92 HB2 -0.01 0.04 -0.06 -0.04 3.95 3.88 2dkrA12 SER 92 HB3 -0.01 0.01 0.03 -0.04 3.93 3.92 2dkrA12 GLY 93 H -0.01 0.14 0.05 -0.55 8.43 8.06 2dkrA12 GLY 93 HA2 -0.01 0.07 0.15 -0.51 4.01 3.71 2dkrA12 GLY 93 HA3 -0.01 0.18 0.40 -0.51 4.01 4.07