============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 11 1.000 4.555 10.978 1.599 -99.200 -91.000 PHE 28 1.000 -1.028 -0.030 2.827 -99.200 -91.000 HIS 34 0.900 3.954 22.207 0.761 -99.200 -91.000 TRP 41 1.040 -0.747 4.855 -3.669 -99.200 -91.000 TRP6 41 1.020 -0.941 4.559 -1.337 -99.200 -91.000 HIS 54 0.900 -2.796 -2.617 -6.450 -99.200 -91.000 TYR 78 0.840 0.659 -2.876 -0.359 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkuA18 GLY 1 HA2 -0.00 -0.02 0.12 -0.51 4.01 3.59 2dkuA18 GLY 1 HA3 -0.00 -0.12 0.21 -0.51 4.01 3.59 2dkuA18 SER 2 H -0.03 0.06 0.07 -0.55 8.46 8.02 2dkuA18 SER 2 HA -0.06 -0.05 0.31 -0.75 4.49 3.94 2dkuA18 SER 2 HB2 -0.06 0.25 -0.32 -0.04 3.95 3.78 2dkuA18 SER 2 HB3 -0.07 0.01 0.24 -0.04 3.93 4.08 2dkuA18 SER 3 H -0.02 -0.03 -0.14 -0.55 8.46 7.72 2dkuA18 SER 3 HA -0.02 0.20 0.44 -0.75 4.49 4.36 2dkuA18 SER 3 HB2 -0.01 -0.11 0.06 -0.04 3.95 3.85 2dkuA18 SER 3 HB3 -0.01 0.05 -0.02 -0.04 3.93 3.90 2dkuA18 GLY 4 H -0.02 -0.04 -0.06 -0.55 8.43 7.77 2dkuA18 GLY 4 HA2 -0.02 0.19 0.40 -0.51 4.01 4.07 2dkuA18 GLY 4 HA3 -0.01 0.04 0.33 -0.51 4.01 3.86 2dkuA18 SER 5 H -0.03 0.15 0.02 -0.55 8.46 8.06 2dkuA18 SER 5 HA -0.02 0.24 0.82 -0.75 4.49 4.79 2dkuA18 SER 5 HB2 -0.02 -0.10 -0.02 -0.04 3.95 3.76 2dkuA18 SER 5 HB3 -0.01 0.05 0.03 -0.04 3.93 3.95 2dkuA18 SER 6 H -0.02 0.22 0.12 -0.55 8.46 8.24 2dkuA18 SER 6 HA -0.03 0.14 0.94 -0.75 4.49 4.78 2dkuA18 SER 6 HB2 -0.02 0.02 -0.10 -0.04 3.95 3.81 2dkuA18 SER 6 HB3 -0.01 0.00 0.13 -0.04 3.93 4.01 2dkuA18 GLY 7 H -0.03 0.12 -0.01 -0.55 8.43 7.96 2dkuA18 GLY 7 HA2 -0.00 0.24 0.93 -0.51 4.01 4.67 2dkuA18 GLY 7 HA3 0.00 -0.03 0.36 -0.51 4.01 3.83 2dkuA18 ALA 8 H 0.04 0.25 0.18 -0.55 8.40 8.32 2dkuA18 ALA 8 HA 0.02 0.07 0.48 -0.75 4.34 4.16 2dkuA18 ALA 8 HB3 0.02 0.06 -0.00 -0.04 1.41 1.45 2dkuA18 ASN 9 H 0.03 0.13 0.13 -0.55 8.53 8.28 2dkuA18 ASN 9 HA 0.14 0.21 0.86 -0.75 4.76 5.22 2dkuA18 ASN 9 HB2 0.05 0.05 -0.01 -0.04 2.88 2.92 2dkuA18 ASN 9 HB3 -0.04 -0.08 -0.01 -0.04 2.79 2.62 2dkuA18 ASN 9 HD21 -0.07 -0.03 -0.03 -0.04 7.03 6.85 2dkuA18 ASN 9 HD22 -0.11 0.33 0.09 -0.04 7.74 8.00 2dkuA18 CYS 10 H -0.14 0.15 0.25 -0.55 8.50 8.21 2dkuA18 CYS 10 HA 0.03 0.11 0.52 -0.75 4.58 4.49 2dkuA18 CYS 10 HB2 0.02 0.04 0.03 -0.04 2.97 3.03 2dkuA18 CYS 10 HB3 0.00 0.18 -0.20 -0.04 2.97 2.90 2dkuA18 PHE 11 H 0.25 0.22 0.10 -0.55 8.34 8.35 2dkuA18 PHE 11 HA -0.05 0.13 0.90 -0.75 4.62 4.84 2dkuA18 PHE 11 HB2 -0.05 0.00 0.12 -0.04 3.15 3.18 2dkuA18 PHE 11 HB3 -0.05 0.05 -0.11 -0.04 3.06 2.91 2dkuA18 PHE 11 HD2 -0.07 0.05 -0.01 -0.04 7.28 7.21 2dkuA18 PHE 11 HE2 -0.14 -0.07 -0.32 -0.04 7.38 6.81 2dkuA18 PHE 11 HZ -0.19 0.08 -0.14 -0.04 7.32 7.03 2dkuA18 THR 12 H -0.03 0.12 -0.04 -0.55 8.28 7.78 2dkuA18 THR 12 HA 0.01 0.12 0.43 -0.75 4.39 4.19 2dkuA18 THR 12 HB -0.01 0.05 -0.01 -0.04 4.32 4.30 2dkuA18 THR 12 HG23 -0.08 0.00 -0.10 -0.04 1.22 1.00 2dkuA18 GLU 13 H 0.08 0.06 -0.23 -0.55 8.60 7.96 2dkuA18 GLU 13 HA 0.04 0.20 0.89 -0.75 4.29 4.67 2dkuA18 GLU 13 HB2 0.05 -0.11 0.02 -0.04 2.09 2.01 2dkuA18 GLU 13 HB3 0.06 0.11 -0.02 -0.04 1.99 2.09 2dkuA18 GLU 13 HG2 0.03 0.05 0.01 -0.04 2.34 2.39 2dkuA18 GLU 13 HG3 0.02 0.01 -0.28 -0.04 2.34 2.06 2dkuA18 GLU 14 H 0.04 0.17 0.03 -0.55 8.60 8.29 2dkuA18 GLU 14 HA -0.01 -0.06 0.47 -0.75 4.29 3.94 2dkuA18 GLU 14 HB2 -0.00 0.03 0.16 -0.04 2.09 2.23 2dkuA18 GLU 14 HB3 -0.05 0.06 0.14 -0.04 1.99 2.10 2dkuA18 GLU 14 HG2 -0.12 -0.08 0.11 -0.04 2.34 2.21 2dkuA18 GLU 14 HG3 0.00 0.02 0.02 -0.04 2.34 2.35 2dkuA18 LEU 15 H -0.06 -0.07 0.19 -0.55 8.37 7.88 2dkuA18 LEU 15 HA 0.10 0.30 0.42 -0.75 4.35 4.41 2dkuA18 LEU 15 HB2 -0.05 0.06 -0.08 -0.04 1.64 1.53 2dkuA18 LEU 15 HB3 0.12 -0.06 0.05 -0.04 1.64 1.72 2dkuA18 LEU 15 HG -0.02 -0.04 -0.02 -0.04 1.64 1.52 2dkuA18 LEU 15 HD13 -0.25 -0.03 -0.20 -0.04 0.93 0.40 2dkuA18 LEU 15 HD23 0.35 0.10 -0.30 -0.04 0.89 1.00 2dkuA18 THR 16 H 0.18 0.17 0.19 -0.55 8.28 8.26 2dkuA18 THR 16 HA 0.07 0.14 0.88 -0.75 4.39 4.72 2dkuA18 THR 16 HB 0.06 0.11 -0.07 -0.04 4.32 4.38 2dkuA18 THR 16 HG23 0.08 -0.01 0.02 -0.04 1.22 1.27 2dkuA18 ASN 17 H 0.07 0.14 0.17 -0.55 8.53 8.36 2dkuA18 ASN 17 HA 0.15 0.06 0.58 -0.75 4.76 4.79 2dkuA18 ASN 17 HB2 0.06 0.07 -0.01 -0.04 2.88 2.96 2dkuA18 ASN 17 HB3 0.07 -0.08 0.18 -0.04 2.79 2.91 2dkuA18 ASN 17 HD21 0.03 0.02 0.07 -0.04 7.03 7.11 2dkuA18 ASN 17 HD22 0.04 0.03 0.14 -0.04 7.74 7.91 2dkuA18 LEU 18 H 0.13 0.38 0.42 -0.55 8.37 8.74 2dkuA18 LEU 18 HA -0.02 0.18 0.89 -0.75 4.35 4.65 2dkuA18 LEU 18 HB2 -0.21 -0.07 0.12 -0.04 1.64 1.43 2dkuA18 LEU 18 HB3 -0.17 -0.03 0.04 -0.04 1.64 1.44 2dkuA18 LEU 18 HG -0.01 0.21 0.04 -0.04 1.64 1.84 2dkuA18 LEU 18 HD13 -0.87 -0.03 -0.17 -0.04 0.93 -0.18 2dkuA18 LEU 18 HD23 -0.06 0.03 -0.03 -0.04 0.89 0.78 2dkuA18 GLN 19 H -0.04 0.23 0.14 -0.55 8.47 8.26 2dkuA18 GLN 19 HA -0.01 0.12 0.99 -0.75 4.36 4.71 2dkuA18 GLN 19 HB2 -0.00 0.01 0.07 -0.04 2.15 2.18 2dkuA18 GLN 19 HB3 -0.00 0.01 0.01 -0.04 2.02 1.99 2dkuA18 GLN 19 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 2dkuA18 GLN 19 HG3 0.02 0.13 -0.23 -0.04 2.39 2.26 2dkuA18 GLN 19 HE21 0.02 0.02 -0.26 -0.04 6.97 6.72 2dkuA18 GLN 19 HE22 0.02 -0.00 -0.09 -0.04 7.69 7.57 2dkuA18 VAL 20 H -0.03 0.66 0.29 -0.55 8.24 8.61 2dkuA18 VAL 20 HA -0.03 0.12 0.72 -0.75 4.13 4.19 2dkuA18 VAL 20 HB -0.06 -0.05 -0.09 -0.04 2.12 1.88 2dkuA18 VAL 20 HG13 -0.04 0.01 0.10 -0.04 0.97 1.00 2dkuA18 VAL 20 HG23 -0.08 -0.00 -0.33 -0.04 0.95 0.50 2dkuA18 GLU 21 H -0.02 0.14 0.15 -0.55 8.60 8.32 2dkuA18 GLU 21 HA -0.01 0.09 0.50 -0.75 4.29 4.11 2dkuA18 GLU 21 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 2dkuA18 GLU 21 HB3 -0.01 -0.01 0.17 -0.04 1.99 2.11 2dkuA18 GLU 21 HG2 -0.01 0.15 0.02 -0.04 2.34 2.46 2dkuA18 GLU 21 HG3 -0.01 -0.13 0.08 -0.04 2.34 2.24 2dkuA18 GLU 22 H -0.01 0.21 -0.11 -0.55 8.60 8.14 2dkuA18 GLU 22 HA -0.01 -0.02 0.12 -0.75 4.29 3.63 2dkuA18 GLU 22 HB2 0.00 -0.01 -0.10 -0.04 2.09 1.94 2dkuA18 GLU 22 HB3 0.00 0.02 -0.14 -0.04 1.99 1.83 2dkuA18 GLU 22 HG2 -0.00 -0.16 0.04 -0.04 2.34 2.17 2dkuA18 GLU 22 HG3 -0.01 0.14 -0.33 -0.04 2.34 2.10 2dkuA18 LYS 23 H -0.01 0.25 -0.18 -0.55 8.42 7.92 2dkuA18 LYS 23 HA -0.02 -0.00 0.31 -0.75 4.32 3.85 2dkuA18 LYS 23 HB2 -0.01 0.21 -0.12 -0.04 1.87 1.91 2dkuA18 LYS 23 HB3 -0.02 0.01 0.24 -0.04 1.79 1.98 2dkuA18 LYS 23 HG2 -0.01 -0.04 -0.10 -0.04 1.46 1.26 2dkuA18 LYS 23 HG3 -0.01 -0.01 -0.06 -0.04 1.46 1.33 2dkuA18 LYS 23 HD2 -0.02 -0.01 0.07 -0.04 1.69 1.69 2dkuA18 LYS 23 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 2dkuA18 LYS 23 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.95 2dkuA18 LYS 23 HE3 -0.01 0.01 0.07 -0.04 2.99 3.02 2dkuA18 GLY 24 H -0.03 -0.07 -0.30 -0.55 8.43 7.48 2dkuA18 GLY 24 HA2 -0.03 0.25 0.83 -0.51 4.01 4.55 2dkuA18 GLY 24 HA3 -0.04 0.05 0.28 -0.51 4.01 3.79 2dkuA18 THR 25 H -0.07 0.19 0.03 -0.55 8.28 7.88 2dkuA18 THR 25 HA -0.09 0.29 0.69 -0.75 4.39 4.54 2dkuA18 THR 25 HB -0.07 -0.03 0.04 -0.04 4.32 4.22 2dkuA18 THR 25 HG23 -0.08 -0.01 -0.21 -0.04 1.22 0.88 2dkuA18 ALA 26 H -0.15 0.72 0.28 -0.55 8.40 8.70 2dkuA18 ALA 26 HA -0.22 0.16 0.95 -0.75 4.34 4.48 2dkuA18 ALA 26 HB3 -0.37 -0.00 0.01 -0.04 1.41 1.00 2dkuA18 VAL 27 H -0.22 0.22 0.08 -0.55 8.24 7.77 2dkuA18 VAL 27 HA -0.20 0.41 0.97 -0.75 4.13 4.56 2dkuA18 VAL 27 HB -0.08 0.01 0.10 -0.04 2.12 2.11 2dkuA18 VAL 27 HG13 -0.04 -0.01 -0.37 -0.04 0.97 0.52 2dkuA18 VAL 27 HG23 -0.09 -0.02 -0.26 -0.04 0.95 0.53 2dkuA18 PHE 28 H -0.19 0.49 0.10 -0.55 8.34 8.19 2dkuA18 PHE 28 HA 0.03 0.07 0.49 -0.75 4.62 4.46 2dkuA18 PHE 28 HB2 -0.21 0.02 0.16 -0.04 3.15 3.07 2dkuA18 PHE 28 HB3 0.49 -0.00 -0.04 -0.04 3.06 3.47 2dkuA18 PHE 28 HD2 -0.16 0.04 -0.02 -0.04 7.28 7.09 2dkuA18 PHE 28 HE2 -1.12 0.04 -0.10 -0.04 7.38 6.16 2dkuA18 PHE 28 HZ -0.19 0.02 -0.19 -0.04 7.32 6.92 2dkuA18 THR 29 H 0.18 0.22 0.32 -0.55 8.28 8.46 2dkuA18 THR 29 HA 0.21 0.15 0.88 -0.75 4.39 4.88 2dkuA18 THR 29 HB 0.10 0.05 -0.03 -0.04 4.32 4.40 2dkuA18 THR 29 HG23 0.06 0.01 -0.07 -0.04 1.22 1.18 2dkuA18 CYS 30 H 0.21 0.77 0.38 -0.55 8.50 9.31 2dkuA18 CYS 30 HA 0.13 0.26 0.67 -0.75 4.58 4.89 2dkuA18 CYS 30 HB2 0.22 -0.03 0.13 -0.04 2.97 3.25 2dkuA18 CYS 30 HB3 0.13 -0.04 -0.11 -0.04 2.97 2.91 2dkuA18 LYS 31 H 0.17 0.39 0.27 -0.55 8.42 8.70 2dkuA18 LYS 31 HA 0.03 0.16 0.86 -0.75 4.32 4.63 2dkuA18 LYS 31 HB2 0.05 0.04 -0.14 -0.04 1.87 1.78 2dkuA18 LYS 31 HB3 0.03 -0.25 0.03 -0.04 1.79 1.55 2dkuA18 LYS 31 HG2 -0.02 0.02 0.28 -0.04 1.46 1.71 2dkuA18 LYS 31 HG3 0.02 0.09 0.28 -0.04 1.46 1.81 2dkuA18 LYS 31 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2dkuA18 LYS 31 HD3 0.00 -0.11 -0.05 -0.04 1.68 1.48 2dkuA18 LYS 31 HE2 -0.01 0.08 0.06 -0.04 2.99 3.07 2dkuA18 LYS 31 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 2dkuA18 THR 32 H -0.07 0.59 0.22 -0.55 8.28 8.47 2dkuA18 THR 32 HA -0.30 -0.01 0.96 -0.75 4.39 4.29 2dkuA18 THR 32 HB -0.33 -0.03 0.10 -0.04 4.32 4.02 2dkuA18 THR 32 HG23 -0.78 -0.03 -0.24 -0.04 1.22 0.13 2dkuA18 GLU 33 H -0.24 0.71 0.41 -0.55 8.60 8.94 2dkuA18 GLU 33 HA -0.19 0.08 0.48 -0.75 4.29 3.91 2dkuA18 GLU 33 HB2 -0.22 -0.01 0.09 -0.04 2.09 1.91 2dkuA18 GLU 33 HB3 -0.42 -0.17 0.22 -0.04 1.99 1.58 2dkuA18 GLU 33 HG2 -1.22 0.02 -0.13 -0.04 2.34 0.96 2dkuA18 GLU 33 HG3 -0.33 0.03 0.08 -0.04 2.34 2.08 2dkuA18 HIS 34 H -0.20 -0.02 -0.00 -0.55 8.41 7.64 2dkuA18 HIS 34 HA -0.05 0.31 0.89 -0.75 4.63 5.03 2dkuA18 HIS 34 HB2 -0.07 -0.14 -0.04 -0.04 3.26 2.97 2dkuA18 HIS 34 HB3 -0.04 0.12 -0.07 -0.04 3.20 3.17 2dkuA18 HIS 34 HD2 -0.04 -0.05 -0.07 -0.04 6.97 6.76 2dkuA18 HIS 34 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.66 2dkuA18 PRO 35 HA -0.01 0.13 0.39 -0.51 4.44 4.45 2dkuA18 PRO 35 HB2 0.01 0.08 0.13 -0.04 2.28 2.46 2dkuA18 PRO 35 HB3 0.01 -0.00 -0.02 -0.04 2.02 1.96 2dkuA18 PRO 35 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 2dkuA18 PRO 35 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 2dkuA18 PRO 35 HD2 0.10 0.07 0.14 -0.04 3.68 3.94 2dkuA18 PRO 35 HD3 0.06 0.17 0.12 -0.04 3.65 3.96 2dkuA18 ALA 36 H -0.04 0.21 0.24 -0.55 8.40 8.26 2dkuA18 ALA 36 HA -0.02 -0.01 0.26 -0.75 4.34 3.82 2dkuA18 ALA 36 HB3 -0.05 -0.00 0.08 -0.04 1.41 1.40 2dkuA18 ALA 37 H -0.01 0.09 0.21 -0.55 8.40 8.15 2dkuA18 ALA 37 HA 0.01 0.24 0.84 -0.75 4.34 4.67 2dkuA18 ALA 37 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 2dkuA18 THR 38 H 0.00 0.10 0.15 -0.55 8.28 7.99 2dkuA18 THR 38 HA 0.04 0.13 0.58 -0.75 4.39 4.38 2dkuA18 THR 38 HB 0.02 0.09 -0.19 -0.04 4.32 4.20 2dkuA18 THR 38 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 2dkuA18 VAL 39 H 0.07 0.22 0.11 -0.55 8.24 8.10 2dkuA18 VAL 39 HA -0.00 0.31 1.02 -0.75 4.13 4.70 2dkuA18 VAL 39 HB 0.20 -0.02 0.03 -0.04 2.12 2.28 2dkuA18 VAL 39 HG13 -0.14 -0.02 -0.19 -0.04 0.97 0.57 2dkuA18 VAL 39 HG23 0.04 -0.01 -0.37 -0.04 0.95 0.56 2dkuA18 THR 40 H -0.03 0.59 0.15 -0.55 8.28 8.43 2dkuA18 THR 40 HA 0.16 0.17 1.00 -0.75 4.39 4.97 2dkuA18 THR 40 HB 0.01 -0.06 0.15 -0.04 4.32 4.39 2dkuA18 THR 40 HG23 0.05 0.03 0.02 -0.04 1.22 1.28 2dkuA18 TRP 41 H 0.52 0.14 0.03 -0.55 7.97 8.12 2dkuA18 TRP 41 HA 0.00 0.14 0.61 -0.75 4.62 4.62 2dkuA18 TRP 41 HB2 0.01 -0.00 -0.02 -0.04 3.23 3.17 2dkuA18 TRP 41 HB3 0.04 -0.06 0.01 -0.04 3.23 3.18 2dkuA18 TRP 41 HD1 0.05 0.07 -0.11 -0.04 7.22 7.18 2dkuA18 TRP 41 HE1 0.07 0.04 -0.14 -0.04 10.20 10.13 2dkuA18 TRP 41 HE3 0.03 -0.02 -0.21 -0.04 7.59 7.35 2dkuA18 TRP 41 HZ2 0.09 -0.03 -0.32 -0.04 7.44 7.14 2dkuA18 TRP 41 HZ3 -0.12 -0.02 -0.14 -0.04 7.13 6.81 2dkuA18 TRP 41 HH2 0.14 0.25 -0.14 -0.04 7.19 7.39 2dkuA18 ARG 42 H 0.23 0.14 0.19 -0.55 8.46 8.47 2dkuA18 ARG 42 HA 0.01 0.05 0.83 -0.75 4.34 4.48 2dkuA18 ARG 42 HB2 -0.00 0.11 -0.16 -0.04 1.90 1.80 2dkuA18 ARG 42 HB3 -0.03 -0.05 0.09 -0.04 1.80 1.78 2dkuA18 ARG 42 HG2 -0.06 -0.09 -0.61 -0.04 1.67 0.88 2dkuA18 ARG 42 HG3 -0.03 -0.07 -0.58 -0.04 1.67 0.96 2dkuA18 ARG 42 HD2 -0.05 0.02 -0.16 -0.04 3.22 2.99 2dkuA18 ARG 42 HD3 -0.04 -0.01 -0.28 -0.04 3.22 2.85 2dkuA18 LYS 43 H -0.10 0.57 0.14 -0.55 8.42 8.47 2dkuA18 LYS 43 HA -0.56 0.07 0.67 -0.75 4.32 3.74 2dkuA18 LYS 43 HB2 -0.25 -0.02 -0.02 -0.04 1.87 1.54 2dkuA18 LYS 43 HB3 -0.15 0.00 0.11 -0.04 1.79 1.72 2dkuA18 LYS 43 HG2 -0.25 -0.01 -0.30 -0.04 1.46 0.86 2dkuA18 LYS 43 HG3 -0.55 0.06 -0.10 -0.04 1.46 0.83 2dkuA18 LYS 43 HD2 0.07 -0.02 -0.09 -0.04 1.69 1.61 2dkuA18 LYS 43 HD3 -0.03 -0.03 -0.07 -0.04 1.68 1.51 2dkuA18 LYS 43 HE2 -0.03 0.02 -0.19 -0.04 2.99 2.74 2dkuA18 LYS 43 HE3 0.01 0.10 -0.19 -0.04 2.99 2.86 2dkuA18 GLY 44 H -0.25 0.52 0.13 -0.55 8.43 8.28 2dkuA18 GLY 44 HA2 -0.10 0.10 0.51 -0.51 4.01 4.01 2dkuA18 GLY 44 HA3 -0.11 -0.01 0.44 -0.51 4.01 3.83 2dkuA18 LEU 45 H -0.07 0.37 0.39 -0.55 8.37 8.51 2dkuA18 LEU 45 HA -0.04 0.19 0.76 -0.75 4.35 4.51 2dkuA18 LEU 45 HB2 -0.03 -0.00 0.09 -0.04 1.64 1.65 2dkuA18 LEU 45 HB3 -0.02 -0.01 0.19 -0.04 1.64 1.75 2dkuA18 LEU 45 HG -0.04 -0.08 -0.41 -0.04 1.64 1.06 2dkuA18 LEU 45 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.85 2dkuA18 LEU 45 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.85 2dkuA18 LEU 46 H -0.07 0.33 -0.22 -0.55 8.37 7.87 2dkuA18 LEU 46 HA -0.02 0.17 0.86 -0.75 4.35 4.60 2dkuA18 LEU 46 HB2 -0.03 -0.01 -0.11 -0.04 1.64 1.45 2dkuA18 LEU 46 HB3 -0.04 -0.06 -0.00 -0.04 1.64 1.50 2dkuA18 LEU 46 HG -0.01 -0.01 0.09 -0.04 1.64 1.68 2dkuA18 LEU 46 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.91 2dkuA18 LEU 46 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 2dkuA18 GLU 47 H -0.01 0.16 0.12 -0.55 8.60 8.32 2dkuA18 GLU 47 HA -0.00 0.15 0.74 -0.75 4.29 4.43 2dkuA18 GLU 47 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 2dkuA18 GLU 47 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 2dkuA18 GLU 47 HG2 0.04 0.20 -0.04 -0.04 2.34 2.49 2dkuA18 GLU 47 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 2dkuA18 LEU 48 H 0.03 0.54 0.13 -0.55 8.37 8.52 2dkuA18 LEU 48 HA -0.09 0.12 0.71 -0.75 4.35 4.34 2dkuA18 LEU 48 HB2 0.07 -0.05 -0.14 -0.04 1.64 1.47 2dkuA18 LEU 48 HB3 -0.27 0.05 -0.04 -0.04 1.64 1.34 2dkuA18 LEU 48 HG -0.09 -0.11 -0.24 -0.04 1.64 1.15 2dkuA18 LEU 48 HD13 -0.02 -0.01 -0.19 -0.04 0.93 0.67 2dkuA18 LEU 48 HD23 -0.68 0.02 -0.13 -0.04 0.89 0.06 2dkuA18 ARG 49 H 0.07 0.17 0.18 -0.55 8.46 8.33 2dkuA18 ARG 49 HA 0.07 0.18 0.88 -0.75 4.34 4.72 2dkuA18 ARG 49 HB2 0.06 -0.02 -0.06 -0.04 1.90 1.84 2dkuA18 ARG 49 HB3 0.05 0.01 0.06 -0.04 1.80 1.88 2dkuA18 ARG 49 HG2 0.04 0.00 -0.11 -0.04 1.67 1.57 2dkuA18 ARG 49 HG3 0.04 0.15 -0.60 -0.04 1.67 1.23 2dkuA18 ARG 49 HD2 0.03 0.07 -0.13 -0.04 3.22 3.15 2dkuA18 ARG 49 HD3 0.05 -0.14 -0.08 -0.04 3.22 3.01 2dkuA18 ALA 50 H 0.06 0.11 0.16 -0.55 8.40 8.19 2dkuA18 ALA 50 HA 0.05 0.32 0.67 -0.75 4.34 4.63 2dkuA18 ALA 50 HB3 0.04 -0.01 0.17 -0.04 1.41 1.58 2dkuA18 SER 51 H 0.04 0.82 0.35 -0.55 8.46 9.13 2dkuA18 SER 51 HA 0.01 0.11 0.55 -0.75 4.49 4.40 2dkuA18 SER 51 HB2 0.04 0.12 -0.37 -0.04 3.95 3.70 2dkuA18 SER 51 HB3 0.03 -0.16 -0.00 -0.04 3.93 3.76 2dkuA18 GLY 52 H -0.01 0.17 0.10 -0.55 8.43 8.15 2dkuA18 GLY 52 HA2 -0.03 0.07 0.28 -0.51 4.01 3.81 2dkuA18 GLY 52 HA3 -0.03 0.03 0.30 -0.51 4.01 3.79 2dkuA18 LYS 53 H -0.06 -0.10 -0.73 -0.55 8.42 6.97 2dkuA18 LYS 53 HA -0.17 0.12 0.59 -0.75 4.32 4.10 2dkuA18 LYS 53 HB2 -0.13 -0.04 0.04 -0.04 1.87 1.70 2dkuA18 LYS 53 HB3 -0.25 -0.07 0.10 -0.04 1.79 1.53 2dkuA18 LYS 53 HG2 -0.31 -0.04 -0.04 -0.04 1.46 1.03 2dkuA18 LYS 53 HG3 -0.76 -0.01 -0.14 -0.04 1.46 0.51 2dkuA18 LYS 53 HD2 -0.16 0.15 0.08 -0.04 1.69 1.72 2dkuA18 LYS 53 HD3 -0.10 -0.07 0.00 -0.04 1.68 1.47 2dkuA18 LYS 53 HE2 -0.13 -0.10 -0.12 -0.04 2.99 2.60 2dkuA18 LYS 53 HE3 -0.06 0.27 -0.03 -0.04 2.99 3.12 2dkuA18 HIS 54 H -0.07 0.02 0.08 -0.55 8.41 7.89 2dkuA18 HIS 54 HA -0.09 0.29 0.97 -0.75 4.63 5.04 2dkuA18 HIS 54 HB2 -0.01 0.15 0.24 -0.04 3.26 3.60 2dkuA18 HIS 54 HB3 -0.08 -0.05 -0.05 -0.04 3.20 2.97 2dkuA18 HIS 54 HD2 0.06 0.04 -0.13 -0.04 6.97 6.89 2dkuA18 HIS 54 HE1 0.05 0.01 -0.06 -0.04 7.75 7.71 2dkuA18 GLN 55 H -0.07 0.58 0.08 -0.55 8.47 8.51 2dkuA18 GLN 55 HA -0.01 0.09 0.98 -0.75 4.36 4.68 2dkuA18 GLN 55 HB2 -0.05 0.05 0.06 -0.04 2.15 2.17 2dkuA18 GLN 55 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 2dkuA18 GLN 55 HG2 -0.01 0.05 -0.44 -0.04 2.40 1.96 2dkuA18 GLN 55 HG3 -0.02 -0.03 -0.23 -0.04 2.39 2.06 2dkuA18 GLN 55 HE21 0.01 -0.00 0.03 -0.04 6.97 6.97 2dkuA18 GLN 55 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.60 2dkuA18 PRO 56 HA -0.12 0.07 0.58 -0.51 4.44 4.45 2dkuA18 PRO 56 HB2 0.22 0.08 0.04 -0.04 2.28 2.58 2dkuA18 PRO 56 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.93 2dkuA18 PRO 56 HG2 0.09 0.04 -0.01 -0.04 2.03 2.11 2dkuA18 PRO 56 HG3 0.13 0.03 -0.02 -0.04 2.03 2.12 2dkuA18 PRO 56 HD2 0.02 0.06 0.24 -0.04 3.68 3.97 2dkuA18 PRO 56 HD3 -0.02 0.16 -0.28 -0.04 3.65 3.46 2dkuA18 SER 57 H 0.16 0.25 0.31 -0.55 8.46 8.64 2dkuA18 SER 57 HA 0.06 0.14 0.62 -0.75 4.49 4.57 2dkuA18 SER 57 HB2 0.07 -0.04 -0.03 -0.04 3.95 3.91 2dkuA18 SER 57 HB3 0.05 -0.07 0.07 -0.04 3.93 3.94 2dkuA18 GLN 58 H 0.06 0.21 0.06 -0.55 8.47 8.26 2dkuA18 GLN 58 HA 0.08 0.11 0.74 -0.75 4.36 4.54 2dkuA18 GLN 58 HB2 0.07 0.04 -0.19 -0.04 2.15 2.03 2dkuA18 GLN 58 HB3 0.05 -0.02 0.06 -0.04 2.02 2.07 2dkuA18 GLN 58 HG2 0.03 -0.06 -0.14 -0.04 2.40 2.19 2dkuA18 GLN 58 HG3 0.04 0.03 -0.17 -0.04 2.39 2.25 2dkuA18 GLN 58 HE21 0.02 -0.09 -0.20 -0.04 6.97 6.66 2dkuA18 GLN 58 HE22 0.01 0.22 -0.43 -0.04 7.69 7.45 2dkuA18 GLU 59 H 0.05 0.57 0.08 -0.55 8.60 8.76 2dkuA18 GLU 59 HA 0.03 0.15 0.98 -0.75 4.29 4.69 2dkuA18 GLU 59 HB2 0.04 0.12 0.14 -0.04 2.09 2.35 2dkuA18 GLU 59 HB3 0.03 -0.03 0.06 -0.04 1.99 2.00 2dkuA18 GLU 59 HG2 0.04 -0.08 -0.36 -0.04 2.34 1.89 2dkuA18 GLU 59 HG3 0.03 -0.01 -0.08 -0.04 2.34 2.24 2dkuA18 GLY 60 H 0.02 0.21 -0.00 -0.55 8.43 8.11 2dkuA18 GLY 60 HA2 0.01 0.08 0.34 -0.51 4.01 3.93 2dkuA18 GLY 60 HA3 0.01 -0.00 0.41 -0.51 4.01 3.92 2dkuA18 LEU 61 H 0.01 0.15 0.21 -0.55 8.37 8.18 2dkuA18 LEU 61 HA -0.02 0.15 0.66 -0.75 4.35 4.38 2dkuA18 LEU 61 HB2 -0.01 -0.03 0.15 -0.04 1.64 1.72 2dkuA18 LEU 61 HB3 -0.03 0.11 0.26 -0.04 1.64 1.94 2dkuA18 LEU 61 HG 0.00 -0.10 -0.10 -0.04 1.64 1.40 2dkuA18 LEU 61 HD13 -0.01 0.01 0.05 -0.04 0.93 0.94 2dkuA18 LEU 61 HD23 -0.02 0.10 -0.28 -0.04 0.89 0.65 2dkuA18 THR 62 H 0.02 0.46 -0.56 -0.55 8.28 7.65 2dkuA18 THR 62 HA 0.04 0.13 0.96 -0.75 4.39 4.76 2dkuA18 THR 62 HB 0.04 0.02 0.11 -0.04 4.32 4.45 2dkuA18 THR 62 HG23 0.06 0.02 -0.03 -0.04 1.22 1.23 2dkuA18 LEU 63 H 0.09 0.38 0.06 -0.55 8.37 8.36 2dkuA18 LEU 63 HA 0.14 0.16 0.87 -0.75 4.35 4.76 2dkuA18 LEU 63 HB2 0.17 -0.06 -0.14 -0.04 1.64 1.57 2dkuA18 LEU 63 HB3 0.25 0.06 -0.00 -0.04 1.64 1.91 2dkuA18 LEU 63 HG 0.03 -0.09 -0.47 -0.04 1.64 1.08 2dkuA18 LEU 63 HD13 -0.04 -0.01 -0.22 -0.04 0.93 0.62 2dkuA18 LEU 63 HD23 0.08 0.03 -0.09 -0.04 0.89 0.87 2dkuA18 ARG 64 H 0.25 0.30 0.13 -0.55 8.46 8.58 2dkuA18 ARG 64 HA 0.34 0.39 0.66 -0.75 4.34 4.98 2dkuA18 ARG 64 HB2 0.07 -0.01 -0.22 -0.04 1.90 1.71 2dkuA18 ARG 64 HB3 0.12 0.07 -0.34 -0.04 1.80 1.61 2dkuA18 ARG 64 HG2 0.08 -0.07 -0.14 -0.04 1.67 1.50 2dkuA18 ARG 64 HG3 0.03 0.00 -0.36 -0.04 1.67 1.30 2dkuA18 ARG 64 HD2 0.03 0.01 -0.19 -0.04 3.22 3.03 2dkuA18 ARG 64 HD3 0.05 0.02 -0.20 -0.04 3.22 3.05 2dkuA18 LEU 65 H -0.08 0.43 0.02 -0.55 8.37 8.19 2dkuA18 LEU 65 HA -0.31 0.20 0.87 -0.75 4.35 4.35 2dkuA18 LEU 65 HB2 -2.11 -0.01 -0.13 -0.04 1.64 -0.65 2dkuA18 LEU 65 HB3 -1.96 -0.04 0.07 -0.04 1.64 -0.33 2dkuA18 LEU 65 HG -0.45 0.09 -0.51 -0.04 1.64 0.72 2dkuA18 LEU 65 HD13 -0.41 -0.01 -0.30 -0.04 0.93 0.17 2dkuA18 LEU 65 HD23 -0.74 -0.02 -0.14 -0.04 0.89 -0.06 2dkuA18 THR 66 H -0.16 0.47 0.03 -0.55 8.28 8.07 2dkuA18 THR 66 HA -0.15 0.03 0.59 -0.75 4.39 4.12 2dkuA18 THR 66 HB -0.08 0.07 0.11 -0.04 4.32 4.37 2dkuA18 THR 66 HG23 -0.08 -0.01 -0.18 -0.04 1.22 0.91 2dkuA18 ILE 67 H -0.16 0.37 0.18 -0.55 8.25 8.09 2dkuA18 ILE 67 HA -0.14 0.52 1.11 -0.75 4.18 4.92 2dkuA18 ILE 67 HB -0.15 -0.16 0.22 -0.04 1.89 1.76 2dkuA18 ILE 67 HG12 0.07 -0.00 -0.23 -0.04 1.49 1.28 2dkuA18 ILE 67 HG13 -0.18 0.11 -0.32 -0.04 1.21 0.77 2dkuA18 ILE 67 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.72 2dkuA18 ILE 67 HD13 -0.16 -0.05 -0.08 -0.04 0.88 0.56 2dkuA18 SER 68 H -0.12 0.46 0.23 -0.55 8.46 8.49 2dkuA18 SER 68 HA -0.08 0.18 0.95 -0.75 4.49 4.78 2dkuA18 SER 68 HB2 -0.07 0.13 0.10 -0.04 3.95 4.06 2dkuA18 SER 68 HB3 -0.06 -0.02 0.13 -0.04 3.93 3.94 2dkuA18 ALA 69 H -0.05 0.37 0.12 -0.55 8.40 8.29 2dkuA18 ALA 69 HA -0.03 0.02 0.35 -0.75 4.34 3.93 2dkuA18 ALA 69 HB3 -0.04 0.05 0.08 -0.04 1.41 1.46 2dkuA18 LEU 70 H -0.04 0.03 -0.19 -0.55 8.37 7.63 2dkuA18 LEU 70 HA -0.00 0.17 0.23 -0.75 4.35 4.00 2dkuA18 LEU 70 HB2 -0.02 -0.18 -0.03 -0.04 1.64 1.36 2dkuA18 LEU 70 HB3 -0.00 0.03 0.01 -0.04 1.64 1.64 2dkuA18 LEU 70 HG -0.06 0.02 -0.27 -0.04 1.64 1.29 2dkuA18 LEU 70 HD13 -0.07 -0.01 -0.19 -0.04 0.93 0.62 2dkuA18 LEU 70 HD23 -0.06 0.02 -0.13 -0.04 0.89 0.67 2dkuA18 GLU 71 H 0.03 0.27 0.17 -0.55 8.60 8.53 2dkuA18 GLU 71 HA 0.01 0.07 0.48 -0.75 4.29 4.10 2dkuA18 GLU 71 HB2 0.02 -0.12 0.14 -0.04 2.09 2.08 2dkuA18 GLU 71 HB3 0.01 0.26 0.10 -0.04 1.99 2.32 2dkuA18 GLU 71 HG2 0.03 -0.04 -0.22 -0.04 2.34 2.06 2dkuA18 GLU 71 HG3 0.03 -0.24 -0.05 -0.04 2.34 2.04 2dkuA18 LYS 72 H 0.02 0.21 0.16 -0.55 8.42 8.25 2dkuA18 LYS 72 HA 0.03 0.13 0.43 -0.75 4.32 4.15 2dkuA18 LYS 72 HB2 0.02 -0.02 0.13 -0.04 1.87 1.96 2dkuA18 LYS 72 HB3 0.02 0.10 0.07 -0.04 1.79 1.94 2dkuA18 LYS 72 HG2 0.01 0.06 0.07 -0.04 1.46 1.57 2dkuA18 LYS 72 HG3 0.01 0.06 0.10 -0.04 1.46 1.59 2dkuA18 LYS 72 HD2 0.01 -0.13 0.11 -0.04 1.69 1.65 2dkuA18 LYS 72 HD3 0.01 0.03 0.11 -0.04 1.68 1.79 2dkuA18 LYS 72 HE2 0.01 -0.01 0.05 -0.04 2.99 3.00 2dkuA18 LYS 72 HE3 0.00 -0.00 0.05 -0.04 2.99 3.00 2dkuA18 ALA 73 H 0.03 -0.01 -0.29 -0.55 8.40 7.58 2dkuA18 ALA 73 HA 0.03 0.17 0.43 -0.75 4.34 4.22 2dkuA18 ALA 73 HB3 0.03 0.02 -0.00 -0.04 1.41 1.41 2dkuA18 ASP 74 H 0.06 -0.02 -0.22 -0.55 8.40 7.67 2dkuA18 ASP 74 HA 0.14 0.03 0.21 -0.75 4.63 4.26 2dkuA18 ASP 74 HB2 0.09 0.07 0.12 -0.04 2.71 2.95 2dkuA18 ASP 74 HB3 0.22 0.01 -0.04 -0.04 2.70 2.85 2dkuA18 SER 75 H 0.08 0.13 -0.94 -0.55 8.46 7.18 2dkuA18 SER 75 HA 0.15 -0.05 0.35 -0.75 4.49 4.19 2dkuA18 SER 75 HB2 0.05 0.19 0.26 -0.04 3.95 4.41 2dkuA18 SER 75 HB3 0.07 -0.00 0.14 -0.04 3.93 4.09 2dkuA18 ASP 76 H 0.27 0.20 0.49 -0.55 8.40 8.81 2dkuA18 ASP 76 HA 0.04 0.08 0.54 -0.75 4.63 4.53 2dkuA18 ASP 76 HB2 -0.12 0.10 -0.24 -0.04 2.71 2.41 2dkuA18 ASP 76 HB3 -0.12 -0.15 0.05 -0.04 2.70 2.43 2dkuA18 THR 77 H -0.03 0.15 0.20 -0.55 8.28 8.06 2dkuA18 THR 77 HA 0.11 0.37 1.00 -0.75 4.39 5.11 2dkuA18 THR 77 HB -0.03 -0.00 0.24 -0.04 4.32 4.49 2dkuA18 THR 77 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 2dkuA18 TYR 78 H 0.26 0.46 0.38 -0.55 8.29 8.84 2dkuA18 TYR 78 HA -0.02 0.26 0.91 -0.75 4.56 4.96 2dkuA18 TYR 78 HB2 -0.73 -0.04 0.11 -0.04 3.06 2.35 2dkuA18 TYR 78 HB3 0.01 -0.04 -0.04 -0.04 2.98 2.86 2dkuA18 TYR 78 HD2 0.16 0.05 -0.01 -0.04 7.15 7.31 2dkuA18 TYR 78 HE2 0.23 0.02 0.01 -0.04 6.85 7.06 2dkuA18 THR 79 H 0.02 0.71 0.41 -0.55 8.28 8.87 2dkuA18 THR 79 HA -0.16 0.38 1.05 -0.75 4.39 4.90 2dkuA18 THR 79 HB -0.07 -0.03 0.16 -0.04 4.32 4.33 2dkuA18 THR 79 HG23 -0.14 0.03 -0.14 -0.04 1.22 0.92 2dkuA18 CYS 80 H -0.39 0.23 0.00 -0.55 8.50 7.80 2dkuA18 CYS 80 HA -0.85 0.11 0.72 -0.75 4.58 3.80 2dkuA18 CYS 80 HB2 -1.73 0.02 -0.09 -0.04 2.97 1.12 2dkuA18 CYS 80 HB3 -0.68 -0.08 0.10 -0.04 2.97 2.27 2dkuA18 ASP 81 H -0.28 0.41 0.02 -0.55 8.40 8.00 2dkuA18 ASP 81 HA -0.05 0.21 0.96 -0.75 4.63 5.00 2dkuA18 ASP 81 HB2 -0.07 0.01 -0.00 -0.04 2.71 2.61 2dkuA18 ASP 81 HB3 -0.07 0.33 0.17 -0.04 2.70 3.08 2dkuA18 ILE 82 H 0.08 0.41 0.35 -0.55 8.25 8.54 2dkuA18 ILE 82 HA -0.03 0.31 1.05 -0.75 4.18 4.76 2dkuA18 ILE 82 HB -0.10 0.00 0.12 -0.04 1.89 1.88 2dkuA18 ILE 82 HG12 0.13 0.21 0.11 -0.04 1.49 1.90 2dkuA18 ILE 82 HG13 -0.02 -0.35 0.04 -0.04 1.21 0.84 2dkuA18 ILE 82 HG23 -0.19 0.01 -0.22 -0.04 0.93 0.49 2dkuA18 ILE 82 HD13 -0.39 0.02 -0.09 -0.04 0.88 0.38 2dkuA18 GLY 83 H 0.02 0.06 0.15 -0.55 8.43 8.11 2dkuA18 GLY 83 HA2 0.00 0.08 0.31 -0.51 4.01 3.88 2dkuA18 GLY 83 HA3 -0.00 0.23 0.84 -0.51 4.01 4.57 2dkuA18 GLN 84 H 0.01 -0.06 0.08 -0.55 8.47 7.95 2dkuA18 GLN 84 HA 0.01 0.29 0.97 -0.75 4.36 4.89 2dkuA18 GLN 84 HB2 0.00 0.00 -0.02 -0.04 2.15 2.09 2dkuA18 GLN 84 HB3 0.01 -0.01 0.01 -0.04 2.02 1.99 2dkuA18 GLN 84 HG2 0.02 -0.20 0.14 -0.04 2.40 2.31 2dkuA18 GLN 84 HG3 0.02 0.07 0.16 -0.04 2.39 2.59 2dkuA18 GLN 84 HE21 0.01 -0.08 0.15 -0.04 6.97 7.00 2dkuA18 GLN 84 HE22 0.00 0.05 0.04 -0.04 7.69 7.75 2dkuA18 ALA 85 H 0.08 -0.16 0.21 -0.55 8.40 7.99 2dkuA18 ALA 85 HA 0.07 0.30 0.84 -0.75 4.34 4.79 2dkuA18 ALA 85 HB3 0.25 0.03 -0.01 -0.04 1.41 1.64 2dkuA18 GLN 86 H -0.04 0.28 0.17 -0.55 8.47 8.34 2dkuA18 GLN 86 HA -0.23 0.29 0.78 -0.75 4.36 4.44 2dkuA18 GLN 86 HB2 -0.12 0.02 -0.04 -0.04 2.15 1.97 2dkuA18 GLN 86 HB3 -0.17 0.05 -0.16 -0.04 2.02 1.71 2dkuA18 GLN 86 HG2 -0.06 0.06 -0.17 -0.04 2.40 2.19 2dkuA18 GLN 86 HG3 -0.04 0.04 -0.17 -0.04 2.39 2.19 2dkuA18 GLN 86 HE21 0.01 -0.08 -0.40 -0.04 6.97 6.46 2dkuA18 GLN 86 HE22 0.01 0.19 -0.52 -0.04 7.69 7.32 2dkuA18 SER 87 H -0.65 0.37 0.19 -0.55 8.46 7.83 2dkuA18 SER 87 HA -0.43 0.22 0.90 -0.75 4.49 4.42 2dkuA18 SER 87 HB2 -1.05 0.03 0.10 -0.04 3.95 2.98 2dkuA18 SER 87 HB3 -0.59 -0.02 0.13 -0.04 3.93 3.41 2dkuA18 ARG 88 H -0.20 0.19 0.24 -0.55 8.46 8.14 2dkuA18 ARG 88 HA -0.15 0.44 0.84 -0.75 4.34 4.72 2dkuA18 ARG 88 HB2 -0.10 -0.04 -0.02 -0.04 1.90 1.70 2dkuA18 ARG 88 HB3 -0.07 -0.01 -0.05 -0.04 1.80 1.63 2dkuA18 ARG 88 HG2 -0.10 0.08 -0.03 -0.04 1.67 1.58 2dkuA18 ARG 88 HG3 -0.13 0.01 -0.47 -0.04 1.67 1.04 2dkuA18 ARG 88 HD2 -0.07 0.02 -0.08 -0.04 3.22 3.05 2dkuA18 ARG 88 HD3 -0.07 -0.03 -0.09 -0.04 3.22 3.00 2dkuA18 ALA 89 H -0.09 0.43 0.26 -0.55 8.40 8.46 2dkuA18 ALA 89 HA 0.01 0.12 0.60 -0.75 4.34 4.32 2dkuA18 ALA 89 HB3 -0.10 0.02 -0.15 -0.04 1.41 1.15 2dkuA18 GLN 90 H 0.11 0.14 0.13 -0.55 8.47 8.30 2dkuA18 GLN 90 HA 0.16 0.23 0.94 -0.75 4.36 4.93 2dkuA18 GLN 90 HB2 0.08 -0.03 0.11 -0.04 2.15 2.26 2dkuA18 GLN 90 HB3 0.09 0.09 -0.02 -0.04 2.02 2.13 2dkuA18 GLN 90 HG2 0.05 0.02 -0.17 -0.04 2.40 2.26 2dkuA18 GLN 90 HG3 0.04 -0.02 -0.05 -0.04 2.39 2.32 2dkuA18 GLN 90 HE21 0.04 -0.01 -0.07 -0.04 6.97 6.89 2dkuA18 GLN 90 HE22 0.03 0.02 -0.04 -0.04 7.69 7.65 2dkuA18 LEU 91 H 0.24 0.33 0.27 -0.55 8.37 8.66 2dkuA18 LEU 91 HA 0.11 0.25 1.06 -0.75 4.35 5.02 2dkuA18 LEU 91 HB2 0.19 -0.02 -0.01 -0.04 1.64 1.76 2dkuA18 LEU 91 HB3 0.40 0.07 0.19 -0.04 1.64 2.26 2dkuA18 LEU 91 HG 0.09 -0.06 -0.55 -0.04 1.64 1.08 2dkuA18 LEU 91 HD13 -0.10 0.01 -0.16 -0.04 0.93 0.65 2dkuA18 LEU 91 HD23 0.15 -0.01 -0.22 -0.04 0.89 0.78 2dkuA18 LEU 92 H 0.03 0.47 0.22 -0.55 8.37 8.55 2dkuA18 LEU 92 HA 0.05 0.16 0.96 -0.75 4.35 4.77 2dkuA18 LEU 92 HB2 0.03 0.05 -0.06 -0.04 1.64 1.62 2dkuA18 LEU 92 HB3 0.02 -0.06 0.28 -0.04 1.64 1.83 2dkuA18 LEU 92 HG 0.01 -0.08 -0.21 -0.04 1.64 1.33 2dkuA18 LEU 92 HD13 0.02 0.01 -0.13 -0.04 0.93 0.80 2dkuA18 LEU 92 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 2dkuA18 VAL 93 H 0.04 0.23 0.01 -0.55 8.24 7.97 2dkuA18 VAL 93 HA 0.00 0.48 0.72 -0.75 4.13 4.58 2dkuA18 VAL 93 HB 0.03 0.05 0.07 -0.04 2.12 2.24 2dkuA18 VAL 93 HG13 0.01 -0.07 -0.40 -0.04 0.97 0.47 2dkuA18 VAL 93 HG23 0.04 -0.03 -0.21 -0.04 0.95 0.70 2dkuA18 GLN 94 H -0.00 0.52 -0.16 -0.55 8.47 8.28 2dkuA18 GLN 94 HA 0.01 0.08 0.36 -0.75 4.36 4.04 2dkuA18 GLN 94 HB2 -0.00 -0.09 -0.07 -0.04 2.15 1.94 2dkuA18 GLN 94 HB3 -0.00 0.13 -0.12 -0.04 2.02 1.99 2dkuA18 GLN 94 HG2 0.00 0.02 -0.14 -0.04 2.40 2.24 2dkuA18 GLN 94 HG3 0.00 0.02 -0.21 -0.04 2.39 2.16 2dkuA18 GLN 94 HE21 0.00 -0.01 -0.09 -0.04 6.97 6.83 2dkuA18 GLN 94 HE22 0.00 0.02 -0.07 -0.04 7.69 7.60 2dkuA18 GLY 95 H 0.01 0.24 0.18 -0.55 8.43 8.31 2dkuA18 GLY 95 HA2 0.00 -0.17 0.31 -0.51 4.01 3.65 2dkuA18 GLY 95 HA3 0.00 0.06 0.28 -0.51 4.01 3.84 2dkuA18 ARG 96 H -0.00 -0.05 0.29 -0.55 8.46 8.15 2dkuA18 ARG 96 HA -0.00 0.06 0.35 -0.75 4.34 3.99 2dkuA18 ARG 96 HB2 -0.01 0.04 0.03 -0.04 1.90 1.92 2dkuA18 ARG 96 HB3 -0.01 0.05 0.15 -0.04 1.80 1.95 2dkuA18 ARG 96 HG2 -0.00 -0.17 0.09 -0.04 1.67 1.54 2dkuA18 ARG 96 HG3 -0.00 0.04 0.00 -0.04 1.67 1.66 2dkuA18 ARG 96 HD2 -0.01 0.05 -0.01 -0.04 3.22 3.21 2dkuA18 ARG 96 HD3 -0.01 0.10 -0.05 -0.04 3.22 3.22 2dkuA18 ARG 97 H -0.00 -0.14 -0.25 -0.55 8.46 7.51 2dkuA18 ARG 97 HA -0.00 0.18 0.73 -0.75 4.34 4.49 2dkuA18 ARG 97 HB2 -0.00 -0.03 0.05 -0.04 1.90 1.87 2dkuA18 ARG 97 HB3 -0.00 -0.19 0.14 -0.04 1.80 1.71 2dkuA18 ARG 97 HG2 -0.00 -0.05 -0.02 -0.04 1.67 1.56 2dkuA18 ARG 97 HG3 -0.00 0.06 -0.15 -0.04 1.67 1.53 2dkuA18 ARG 97 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 2dkuA18 ARG 97 HD3 -0.00 0.09 0.03 -0.04 3.22 3.30 2dkuA18 SER 98 H 0.00 -0.14 0.03 -0.55 8.46 7.80 2dkuA18 SER 98 HA 0.00 0.05 0.34 -0.75 4.49 4.13 2dkuA18 SER 98 HB2 0.00 -0.12 0.09 -0.04 3.95 3.87 2dkuA18 SER 98 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 2dkuA18 GLY 99 H 0.00 0.05 0.21 -0.55 8.43 8.15 2dkuA18 GLY 99 HA2 0.00 -0.11 0.31 -0.51 4.01 3.71 2dkuA18 GLY 99 HA3 0.00 0.30 0.96 -0.51 4.01 4.75 2dkuA18 PRO 100 HA 0.00 0.03 0.43 -0.51 4.44 4.39 2dkuA18 PRO 100 HB2 0.00 0.11 0.11 -0.04 2.28 2.46 2dkuA18 PRO 100 HB3 0.00 -0.02 0.14 -0.04 2.02 2.09 2dkuA18 PRO 100 HG2 0.00 0.09 -0.05 -0.04 2.03 2.03 2dkuA18 PRO 100 HG3 0.00 -0.00 0.05 -0.04 2.03 2.04 2dkuA18 PRO 100 HD2 0.00 0.22 0.20 -0.04 3.68 4.06 2dkuA18 PRO 100 HD3 0.00 0.04 0.17 -0.04 3.65 3.82 2dkuA18 SER 101 H 0.00 0.07 0.18 -0.55 8.46 8.16 2dkuA18 SER 101 HA 0.00 0.27 0.89 -0.75 4.49 4.90 2dkuA18 SER 101 HB2 0.00 -0.05 0.05 -0.04 3.95 3.91 2dkuA18 SER 101 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 2dkuA18 SER 102 H 0.00 0.31 0.19 -0.55 8.46 8.41 2dkuA18 SER 102 HA 0.00 0.07 0.57 -0.75 4.49 4.38 2dkuA18 SER 102 HB2 -0.00 0.05 -0.09 -0.04 3.95 3.86 2dkuA18 SER 102 HB3 -0.00 -0.08 0.03 -0.04 3.93 3.84 2dkuA18 GLY 103 H -0.00 0.14 0.05 -0.55 8.43 8.07 2dkuA18 GLY 103 HA2 -0.00 0.09 0.19 -0.51 4.01 3.77 2dkuA18 GLY 103 HA3 -0.00 0.05 0.21 -0.51 4.01 3.75