============================================================================= 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 4.396 11.222 1.653 -99.200 -91.000 PHE 28 1.000 -0.706 -0.047 2.895 -99.200 -91.000 HIS 34 0.900 3.710 22.259 0.664 -99.200 -91.000 TRP 41 1.040 -0.830 5.168 -4.216 -99.200 -91.000 TRP6 41 1.020 -1.181 5.012 -1.889 -99.200 -91.000 HIS 54 0.900 -3.238 -2.675 -6.821 -99.200 -91.000 TYR 78 0.840 0.773 -2.426 -0.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkuA13 GLY 1 HA2 -0.01 -0.02 0.19 -0.51 4.01 3.67 2dkuA13 GLY 1 HA3 -0.01 -0.05 0.21 -0.51 4.01 3.65 2dkuA13 SER 2 H -0.01 0.20 0.09 -0.55 8.46 8.19 2dkuA13 SER 2 HA -0.03 0.14 0.99 -0.75 4.49 4.84 2dkuA13 SER 2 HB2 -0.02 0.00 -0.05 -0.04 3.95 3.84 2dkuA13 SER 2 HB3 -0.02 0.02 0.05 -0.04 3.93 3.94 2dkuA13 SER 3 H -0.06 0.14 0.15 -0.55 8.46 8.15 2dkuA13 SER 3 HA -0.08 0.23 0.37 -0.75 4.49 4.27 2dkuA13 SER 3 HB2 -0.05 -0.07 -0.04 -0.04 3.95 3.75 2dkuA13 SER 3 HB3 -0.03 0.13 0.02 -0.04 3.93 4.01 2dkuA13 GLY 4 H -0.03 -0.07 -0.40 -0.55 8.43 7.39 2dkuA13 GLY 4 HA2 -0.02 0.22 0.72 -0.51 4.01 4.42 2dkuA13 GLY 4 HA3 -0.01 0.04 0.15 -0.51 4.01 3.68 2dkuA13 SER 5 H -0.01 0.03 0.04 -0.55 8.46 7.97 2dkuA13 SER 5 HA -0.00 0.17 0.60 -0.75 4.49 4.51 2dkuA13 SER 5 HB2 0.01 -0.04 0.09 -0.04 3.95 3.96 2dkuA13 SER 5 HB3 0.01 0.01 0.01 -0.04 3.93 3.92 2dkuA13 SER 6 H -0.02 -0.04 -0.02 -0.55 8.46 7.84 2dkuA13 SER 6 HA 0.02 0.15 0.77 -0.75 4.49 4.68 2dkuA13 SER 6 HB2 -0.07 -0.07 0.07 -0.04 3.95 3.85 2dkuA13 SER 6 HB3 -0.19 0.09 -0.13 -0.04 3.93 3.66 2dkuA13 GLY 7 H -0.00 0.10 0.06 -0.55 8.43 8.04 2dkuA13 GLY 7 HA2 -0.06 0.23 0.86 -0.51 4.01 4.53 2dkuA13 GLY 7 HA3 -0.02 0.01 0.28 -0.51 4.01 3.76 2dkuA13 ALA 8 H 0.00 0.05 0.13 -0.55 8.40 8.04 2dkuA13 ALA 8 HA -0.01 0.14 0.56 -0.75 4.34 4.28 2dkuA13 ALA 8 HB3 0.01 0.01 0.09 -0.04 1.41 1.49 2dkuA13 ASN 9 H 0.02 0.11 0.15 -0.55 8.53 8.27 2dkuA13 ASN 9 HA 0.19 0.21 0.84 -0.75 4.76 5.24 2dkuA13 ASN 9 HB2 0.01 0.08 -0.03 -0.04 2.88 2.89 2dkuA13 ASN 9 HB3 -0.03 -0.11 -0.02 -0.04 2.79 2.59 2dkuA13 ASN 9 HD21 -0.05 -0.02 -0.08 -0.04 7.03 6.84 2dkuA13 ASN 9 HD22 -0.04 0.29 -0.05 -0.04 7.74 7.89 2dkuA13 CYS 10 H -0.06 0.14 0.22 -0.55 8.50 8.25 2dkuA13 CYS 10 HA 0.10 0.17 0.65 -0.75 4.58 4.74 2dkuA13 CYS 10 HB2 0.02 0.06 -0.32 -0.04 2.97 2.70 2dkuA13 CYS 10 HB3 -0.01 -0.00 -0.11 -0.04 2.97 2.81 2dkuA13 PHE 11 H 0.24 0.25 0.10 -0.55 8.34 8.38 2dkuA13 PHE 11 HA -0.03 0.16 1.09 -0.75 4.62 5.08 2dkuA13 PHE 11 HB2 -0.04 -0.00 0.10 -0.04 3.15 3.17 2dkuA13 PHE 11 HB3 -0.03 0.05 -0.11 -0.04 3.06 2.93 2dkuA13 PHE 11 HD2 -0.05 0.02 -0.05 -0.04 7.28 7.16 2dkuA13 PHE 11 HE2 -0.12 -0.07 -0.27 -0.04 7.38 6.87 2dkuA13 PHE 11 HZ -0.17 0.03 -0.18 -0.04 7.32 6.96 2dkuA13 THR 12 H -0.02 0.12 -0.09 -0.55 8.28 7.73 2dkuA13 THR 12 HA 0.02 0.12 0.46 -0.75 4.39 4.23 2dkuA13 THR 12 HB -0.01 0.06 -0.02 -0.04 4.32 4.31 2dkuA13 THR 12 HG23 -0.06 -0.01 -0.10 -0.04 1.22 1.01 2dkuA13 GLU 13 H 0.08 0.05 -0.26 -0.55 8.60 7.93 2dkuA13 GLU 13 HA 0.05 0.21 0.88 -0.75 4.29 4.68 2dkuA13 GLU 13 HB2 0.05 -0.10 0.00 -0.04 2.09 2.01 2dkuA13 GLU 13 HB3 0.06 0.10 -0.05 -0.04 1.99 2.07 2dkuA13 GLU 13 HG2 0.03 0.06 0.00 -0.04 2.34 2.40 2dkuA13 GLU 13 HG3 0.03 -0.03 -0.27 -0.04 2.34 2.02 2dkuA13 GLU 14 H 0.05 0.17 0.02 -0.55 8.60 8.29 2dkuA13 GLU 14 HA 0.02 -0.05 0.49 -0.75 4.29 3.99 2dkuA13 GLU 14 HB2 0.01 0.04 0.15 -0.04 2.09 2.24 2dkuA13 GLU 14 HB3 -0.03 0.04 0.14 -0.04 1.99 2.10 2dkuA13 GLU 14 HG2 -0.09 -0.06 0.10 -0.04 2.34 2.25 2dkuA13 GLU 14 HG3 0.02 0.00 -0.00 -0.04 2.34 2.33 2dkuA13 LEU 15 H -0.04 -0.09 0.19 -0.55 8.37 7.89 2dkuA13 LEU 15 HA 0.12 0.35 0.40 -0.75 4.35 4.46 2dkuA13 LEU 15 HB2 -0.03 0.03 -0.13 -0.04 1.64 1.46 2dkuA13 LEU 15 HB3 0.15 -0.05 -0.02 -0.04 1.64 1.68 2dkuA13 LEU 15 HG -0.01 -0.03 -0.00 -0.04 1.64 1.56 2dkuA13 LEU 15 HD13 -0.24 -0.04 -0.21 -0.04 0.93 0.39 2dkuA13 LEU 15 HD23 0.34 0.10 -0.33 -0.04 0.89 0.96 2dkuA13 THR 16 H 0.19 0.16 0.13 -0.55 8.28 8.21 2dkuA13 THR 16 HA 0.07 0.11 0.87 -0.75 4.39 4.69 2dkuA13 THR 16 HB 0.06 0.11 -0.08 -0.04 4.32 4.37 2dkuA13 THR 16 HG23 0.07 -0.01 0.06 -0.04 1.22 1.29 2dkuA13 ASN 17 H 0.07 0.12 0.14 -0.55 8.53 8.32 2dkuA13 ASN 17 HA 0.15 0.07 0.44 -0.75 4.76 4.67 2dkuA13 ASN 17 HB2 0.04 -0.02 0.10 -0.04 2.88 2.96 2dkuA13 ASN 17 HB3 0.06 0.11 0.07 -0.04 2.79 2.99 2dkuA13 ASN 17 HD21 0.03 0.02 0.04 -0.04 7.03 7.08 2dkuA13 ASN 17 HD22 0.03 0.01 0.06 -0.04 7.74 7.79 2dkuA13 LEU 18 H 0.06 0.24 0.29 -0.55 8.37 8.42 2dkuA13 LEU 18 HA -0.04 0.21 0.99 -0.75 4.35 4.75 2dkuA13 LEU 18 HB2 -0.32 -0.09 0.09 -0.04 1.64 1.27 2dkuA13 LEU 18 HB3 -0.19 -0.02 0.02 -0.04 1.64 1.41 2dkuA13 LEU 18 HG -0.12 0.15 -0.04 -0.04 1.64 1.59 2dkuA13 LEU 18 HD13 -0.56 -0.04 -0.20 -0.04 0.93 0.08 2dkuA13 LEU 18 HD23 -0.05 0.05 -0.00 -0.04 0.89 0.84 2dkuA13 GLN 19 H -0.05 0.25 0.15 -0.55 8.47 8.27 2dkuA13 GLN 19 HA -0.03 0.22 1.04 -0.75 4.36 4.84 2dkuA13 GLN 19 HB2 -0.01 0.02 -0.14 -0.04 2.15 1.99 2dkuA13 GLN 19 HB3 -0.02 0.01 0.13 -0.04 2.02 2.10 2dkuA13 GLN 19 HG2 -0.01 0.07 0.01 -0.04 2.40 2.43 2dkuA13 GLN 19 HG3 -0.00 -0.01 -0.05 -0.04 2.39 2.29 2dkuA13 GLN 19 HE21 -0.01 0.03 -0.03 -0.04 6.97 6.91 2dkuA13 GLN 19 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 2dkuA13 VAL 20 H -0.04 0.55 0.25 -0.55 8.24 8.45 2dkuA13 VAL 20 HA -0.03 0.09 0.75 -0.75 4.13 4.18 2dkuA13 VAL 20 HB -0.07 -0.05 -0.06 -0.04 2.12 1.90 2dkuA13 VAL 20 HG13 -0.04 -0.06 0.07 -0.04 0.97 0.89 2dkuA13 VAL 20 HG23 -0.08 0.02 -0.30 -0.04 0.95 0.55 2dkuA13 GLU 21 H -0.02 0.13 0.10 -0.55 8.60 8.25 2dkuA13 GLU 21 HA -0.01 0.02 0.25 -0.75 4.29 3.78 2dkuA13 GLU 21 HB2 -0.02 0.06 -0.03 -0.04 2.09 2.06 2dkuA13 GLU 21 HB3 -0.01 -0.02 -0.11 -0.04 1.99 1.80 2dkuA13 GLU 21 HG2 -0.01 -0.02 -0.13 -0.04 2.34 2.13 2dkuA13 GLU 21 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.30 2dkuA13 GLU 22 H -0.01 0.46 0.11 -0.55 8.60 8.61 2dkuA13 GLU 22 HA -0.02 -0.04 0.21 -0.75 4.29 3.69 2dkuA13 GLU 22 HB2 -0.01 -0.04 0.01 -0.04 2.09 2.01 2dkuA13 GLU 22 HB3 -0.00 0.13 0.02 -0.04 1.99 2.09 2dkuA13 GLU 22 HG2 -0.01 -0.17 0.14 -0.04 2.34 2.25 2dkuA13 GLU 22 HG3 -0.01 0.09 -0.20 -0.04 2.34 2.18 2dkuA13 LYS 23 H -0.02 0.22 -0.24 -0.55 8.42 7.83 2dkuA13 LYS 23 HA -0.02 0.06 0.30 -0.75 4.32 3.91 2dkuA13 LYS 23 HB2 -0.02 0.20 -0.16 -0.04 1.87 1.86 2dkuA13 LYS 23 HB3 -0.02 -0.01 0.23 -0.04 1.79 1.95 2dkuA13 LYS 23 HG2 -0.01 -0.03 -0.07 -0.04 1.46 1.31 2dkuA13 LYS 23 HG3 -0.01 -0.01 -0.08 -0.04 1.46 1.33 2dkuA13 LYS 23 HD2 -0.02 -0.00 0.08 -0.04 1.69 1.71 2dkuA13 LYS 23 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 2dkuA13 LYS 23 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.96 2dkuA13 LYS 23 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2dkuA13 GLY 24 H -0.03 -0.05 -0.38 -0.55 8.43 7.42 2dkuA13 GLY 24 HA2 -0.03 0.23 0.79 -0.51 4.01 4.48 2dkuA13 GLY 24 HA3 -0.04 0.06 0.26 -0.51 4.01 3.78 2dkuA13 THR 25 H -0.06 0.22 0.05 -0.55 8.28 7.94 2dkuA13 THR 25 HA -0.08 0.19 0.62 -0.75 4.39 4.37 2dkuA13 THR 25 HB -0.06 -0.01 -0.01 -0.04 4.32 4.19 2dkuA13 THR 25 HG23 -0.07 -0.01 -0.17 -0.04 1.22 0.92 2dkuA13 ALA 26 H -0.13 0.66 0.17 -0.55 8.40 8.55 2dkuA13 ALA 26 HA -0.19 0.17 0.94 -0.75 4.34 4.51 2dkuA13 ALA 26 HB3 -0.31 0.02 -0.02 -0.04 1.41 1.06 2dkuA13 VAL 27 H -0.19 0.23 0.03 -0.55 8.24 7.77 2dkuA13 VAL 27 HA -0.17 0.44 0.89 -0.75 4.13 4.54 2dkuA13 VAL 27 HB -0.09 -0.02 -0.16 -0.04 2.12 1.81 2dkuA13 VAL 27 HG13 -0.07 0.01 0.01 -0.04 0.97 0.88 2dkuA13 VAL 27 HG23 -0.03 -0.01 -0.40 -0.04 0.95 0.47 2dkuA13 PHE 28 H -0.10 0.47 0.06 -0.55 8.34 8.21 2dkuA13 PHE 28 HA 0.04 0.07 0.42 -0.75 4.62 4.39 2dkuA13 PHE 28 HB2 0.10 0.02 0.16 -0.04 3.15 3.39 2dkuA13 PHE 28 HB3 0.39 -0.00 -0.03 -0.04 3.06 3.38 2dkuA13 PHE 28 HD2 -0.13 0.04 -0.04 -0.04 7.28 7.11 2dkuA13 PHE 28 HE2 -0.82 0.00 -0.15 -0.04 7.38 6.37 2dkuA13 PHE 28 HZ -0.13 0.01 -0.20 -0.04 7.32 6.96 2dkuA13 THR 29 H 0.16 0.21 0.34 -0.55 8.28 8.45 2dkuA13 THR 29 HA 0.21 0.12 0.77 -0.75 4.39 4.73 2dkuA13 THR 29 HB 0.10 0.06 -0.03 -0.04 4.32 4.40 2dkuA13 THR 29 HG23 0.06 0.01 -0.05 -0.04 1.22 1.20 2dkuA13 CYS 30 H 0.22 0.78 0.42 -0.55 8.50 9.37 2dkuA13 CYS 30 HA 0.14 0.24 0.64 -0.75 4.58 4.85 2dkuA13 CYS 30 HB2 0.24 -0.05 0.18 -0.04 2.97 3.29 2dkuA13 CYS 30 HB3 0.15 -0.06 -0.13 -0.04 2.97 2.89 2dkuA13 LYS 31 H 0.19 0.36 0.30 -0.55 8.42 8.72 2dkuA13 LYS 31 HA 0.03 0.17 0.89 -0.75 4.32 4.66 2dkuA13 LYS 31 HB2 0.05 0.03 -0.18 -0.04 1.87 1.74 2dkuA13 LYS 31 HB3 0.03 -0.27 0.02 -0.04 1.79 1.53 2dkuA13 LYS 31 HG2 -0.02 -0.01 0.28 -0.04 1.46 1.67 2dkuA13 LYS 31 HG3 0.02 0.12 0.27 -0.04 1.46 1.82 2dkuA13 LYS 31 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.61 2dkuA13 LYS 31 HD3 0.00 -0.12 -0.05 -0.04 1.68 1.47 2dkuA13 LYS 31 HE2 0.00 0.18 -0.00 -0.04 2.99 3.13 2dkuA13 LYS 31 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.87 2dkuA13 THR 32 H -0.08 0.72 0.34 -0.55 8.28 8.71 2dkuA13 THR 32 HA -0.33 -0.00 1.02 -0.75 4.39 4.32 2dkuA13 THR 32 HB -0.34 -0.04 0.17 -0.04 4.32 4.07 2dkuA13 THR 32 HG23 -0.98 -0.00 -0.21 -0.04 1.22 -0.01 2dkuA13 GLU 33 H -0.21 0.51 0.26 -0.55 8.60 8.61 2dkuA13 GLU 33 HA -0.19 0.10 0.43 -0.75 4.29 3.88 2dkuA13 GLU 33 HB2 -0.17 -0.02 0.02 -0.04 2.09 1.88 2dkuA13 GLU 33 HB3 -0.27 -0.12 0.12 -0.04 1.99 1.68 2dkuA13 GLU 33 HG2 -0.37 0.01 -0.05 -0.04 2.34 1.89 2dkuA13 GLU 33 HG3 -0.82 0.05 -0.12 -0.04 2.34 1.40 2dkuA13 HIS 34 H -0.15 0.02 -0.12 -0.55 8.41 7.62 2dkuA13 HIS 34 HA -0.05 0.28 0.88 -0.75 4.63 4.99 2dkuA13 HIS 34 HB2 -0.08 -0.12 -0.05 -0.04 3.26 2.97 2dkuA13 HIS 34 HB3 -0.05 0.09 -0.08 -0.04 3.20 3.13 2dkuA13 HIS 34 HD2 -0.05 -0.04 -0.04 -0.04 6.97 6.80 2dkuA13 HIS 34 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.62 2dkuA13 PRO 35 HA -0.01 -0.01 0.39 -0.51 4.44 4.31 2dkuA13 PRO 35 HB2 0.01 0.09 0.08 -0.04 2.28 2.43 2dkuA13 PRO 35 HB3 0.01 -0.06 0.09 -0.04 2.02 2.02 2dkuA13 PRO 35 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 2dkuA13 PRO 35 HG3 0.03 0.05 0.09 -0.04 2.03 2.15 2dkuA13 PRO 35 HD2 0.13 0.09 0.16 -0.04 3.68 4.02 2dkuA13 PRO 35 HD3 0.06 0.18 0.16 -0.04 3.65 4.01 2dkuA13 ALA 36 H -0.04 0.20 0.23 -0.55 8.40 8.24 2dkuA13 ALA 36 HA -0.02 0.00 0.32 -0.75 4.34 3.89 2dkuA13 ALA 36 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 2dkuA13 ALA 37 H -0.01 0.11 0.20 -0.55 8.40 8.15 2dkuA13 ALA 37 HA 0.01 0.17 0.63 -0.75 4.34 4.39 2dkuA13 ALA 37 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2dkuA13 THR 38 H 0.00 0.11 0.06 -0.55 8.28 7.91 2dkuA13 THR 38 HA 0.04 0.17 0.71 -0.75 4.39 4.55 2dkuA13 THR 38 HB 0.02 0.05 -0.18 -0.04 4.32 4.18 2dkuA13 THR 38 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 2dkuA13 VAL 39 H 0.08 0.23 0.08 -0.55 8.24 8.08 2dkuA13 VAL 39 HA -0.03 0.27 1.04 -0.75 4.13 4.66 2dkuA13 VAL 39 HB 0.24 -0.02 0.02 -0.04 2.12 2.32 2dkuA13 VAL 39 HG13 -0.28 -0.02 -0.22 -0.04 0.97 0.40 2dkuA13 VAL 39 HG23 0.05 -0.02 -0.39 -0.04 0.95 0.55 2dkuA13 THR 40 H -0.08 0.67 0.14 -0.55 8.28 8.46 2dkuA13 THR 40 HA 0.12 0.19 0.98 -0.75 4.39 4.93 2dkuA13 THR 40 HB -0.02 -0.08 0.10 -0.04 4.32 4.29 2dkuA13 THR 40 HG23 0.03 0.04 -0.10 -0.04 1.22 1.14 2dkuA13 TRP 41 H 0.46 0.19 0.04 -0.55 7.97 8.12 2dkuA13 TRP 41 HA 0.01 0.08 0.71 -0.75 4.62 4.66 2dkuA13 TRP 41 HB2 0.03 -0.01 0.02 -0.04 3.23 3.22 2dkuA13 TRP 41 HB3 0.08 0.03 -0.04 -0.04 3.23 3.25 2dkuA13 TRP 41 HD1 0.05 0.09 -0.12 -0.04 7.22 7.20 2dkuA13 TRP 41 HE1 0.07 0.03 -0.12 -0.04 10.20 10.15 2dkuA13 TRP 41 HE3 0.14 0.01 -0.12 -0.04 7.59 7.58 2dkuA13 TRP 41 HZ2 0.10 -0.01 -0.33 -0.04 7.44 7.16 2dkuA13 TRP 41 HZ3 0.12 -0.02 -0.08 -0.04 7.13 7.10 2dkuA13 TRP 41 HH2 0.13 0.29 -0.15 -0.04 7.19 7.42 2dkuA13 ARG 42 H 0.09 0.48 0.37 -0.55 8.46 8.85 2dkuA13 ARG 42 HA -0.03 0.27 1.06 -0.75 4.34 4.89 2dkuA13 ARG 42 HB2 -0.03 0.04 -0.10 -0.04 1.90 1.76 2dkuA13 ARG 42 HB3 -0.06 0.02 0.16 -0.04 1.80 1.88 2dkuA13 ARG 42 HG2 -0.09 -0.12 -0.26 -0.04 1.67 1.15 2dkuA13 ARG 42 HG3 -0.07 0.11 -0.18 -0.04 1.67 1.50 2dkuA13 ARG 42 HD2 -0.06 0.02 -0.09 -0.04 3.22 3.05 2dkuA13 ARG 42 HD3 -0.05 -0.08 -0.11 -0.04 3.22 2.94 2dkuA13 LYS 43 H -0.15 0.87 0.26 -0.55 8.42 8.84 2dkuA13 LYS 43 HA -0.49 0.15 0.86 -0.75 4.32 4.08 2dkuA13 LYS 43 HB2 -1.03 -0.01 -0.17 -0.04 1.87 0.63 2dkuA13 LYS 43 HB3 -0.33 0.04 0.01 -0.04 1.79 1.47 2dkuA13 LYS 43 HG2 -0.27 0.04 -0.36 -0.04 1.46 0.83 2dkuA13 LYS 43 HG3 -0.98 -0.00 -0.10 -0.04 1.46 0.34 2dkuA13 LYS 43 HD2 0.10 -0.04 -0.08 -0.04 1.69 1.63 2dkuA13 LYS 43 HD3 -0.07 -0.00 -0.10 -0.04 1.68 1.46 2dkuA13 LYS 43 HE2 0.12 0.16 -0.05 -0.04 2.99 3.18 2dkuA13 LYS 43 HE3 0.15 -0.08 -0.06 -0.04 2.99 2.96 2dkuA13 GLY 44 H -0.17 0.41 0.15 -0.55 8.43 8.28 2dkuA13 GLY 44 HA2 -0.05 0.01 0.38 -0.51 4.01 3.83 2dkuA13 GLY 44 HA3 -0.06 0.11 0.39 -0.51 4.01 3.95 2dkuA13 LEU 45 H -0.07 0.08 -0.13 -0.55 8.37 7.70 2dkuA13 LEU 45 HA -0.05 -0.02 0.21 -0.75 4.35 3.75 2dkuA13 LEU 45 HB2 -0.03 0.18 -0.32 -0.04 1.64 1.43 2dkuA13 LEU 45 HB3 -0.03 0.00 0.24 -0.04 1.64 1.81 2dkuA13 LEU 45 HG -0.03 -0.06 -0.04 -0.04 1.64 1.47 2dkuA13 LEU 45 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.83 2dkuA13 LEU 45 HD23 -0.02 0.00 0.01 -0.04 0.89 0.83 2dkuA13 LEU 46 H -0.08 0.01 -0.59 -0.55 8.37 7.15 2dkuA13 LEU 46 HA -0.04 0.14 0.90 -0.75 4.35 4.59 2dkuA13 LEU 46 HB2 -0.05 0.15 -0.13 -0.04 1.64 1.57 2dkuA13 LEU 46 HB3 -0.08 -0.03 0.00 -0.04 1.64 1.50 2dkuA13 LEU 46 HG -0.03 -0.02 0.05 -0.04 1.64 1.60 2dkuA13 LEU 46 HD13 -0.02 0.00 0.02 -0.04 0.93 0.90 2dkuA13 LEU 46 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.77 2dkuA13 GLU 47 H -0.03 0.16 0.12 -0.55 8.60 8.31 2dkuA13 GLU 47 HA -0.02 0.08 0.66 -0.75 4.29 4.26 2dkuA13 GLU 47 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.09 2dkuA13 GLU 47 HB3 -0.01 -0.00 0.11 -0.04 1.99 2.05 2dkuA13 GLU 47 HG2 0.02 0.25 0.01 -0.04 2.34 2.58 2dkuA13 GLU 47 HG3 0.01 -0.05 0.01 -0.04 2.34 2.27 2dkuA13 LEU 48 H 0.01 0.53 0.35 -0.55 8.37 8.72 2dkuA13 LEU 48 HA -0.11 0.14 0.68 -0.75 4.35 4.30 2dkuA13 LEU 48 HB2 0.05 0.00 -0.01 -0.04 1.64 1.64 2dkuA13 LEU 48 HB3 -0.27 -0.07 0.10 -0.04 1.64 1.36 2dkuA13 LEU 48 HG -0.11 0.03 -0.19 -0.04 1.64 1.33 2dkuA13 LEU 48 HD13 -0.01 -0.03 -0.27 -0.04 0.93 0.58 2dkuA13 LEU 48 HD23 -0.51 0.01 -0.15 -0.04 0.89 0.21 2dkuA13 ARG 49 H -0.02 0.21 0.19 -0.55 8.46 8.29 2dkuA13 ARG 49 HA 0.06 0.09 0.64 -0.75 4.34 4.38 2dkuA13 ARG 49 HB2 0.04 0.02 0.03 -0.04 1.90 1.95 2dkuA13 ARG 49 HB3 0.03 0.12 -0.19 -0.04 1.80 1.72 2dkuA13 ARG 49 HG2 0.05 -0.09 -0.01 -0.04 1.67 1.58 2dkuA13 ARG 49 HG3 0.05 0.02 -0.25 -0.04 1.67 1.46 2dkuA13 ARG 49 HD2 0.02 0.05 -0.11 -0.04 3.22 3.14 2dkuA13 ARG 49 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.13 2dkuA13 ALA 50 H 0.06 0.11 0.16 -0.55 8.40 8.18 2dkuA13 ALA 50 HA 0.03 0.34 0.68 -0.75 4.34 4.64 2dkuA13 ALA 50 HB3 0.04 -0.01 0.19 -0.04 1.41 1.59 2dkuA13 SER 51 H 0.05 0.81 0.42 -0.55 8.46 9.19 2dkuA13 SER 51 HA 0.02 0.16 0.70 -0.75 4.49 4.61 2dkuA13 SER 51 HB2 0.06 0.10 -0.26 -0.04 3.95 3.81 2dkuA13 SER 51 HB3 0.06 -0.18 0.04 -0.04 3.93 3.80 2dkuA13 GLY 52 H -0.00 0.16 0.11 -0.55 8.43 8.15 2dkuA13 GLY 52 HA2 -0.03 0.08 0.30 -0.51 4.01 3.85 2dkuA13 GLY 52 HA3 -0.03 0.02 0.30 -0.51 4.01 3.79 2dkuA13 LYS 53 H -0.06 -0.06 -0.47 -0.55 8.42 7.28 2dkuA13 LYS 53 HA -0.17 0.11 0.59 -0.75 4.32 4.11 2dkuA13 LYS 53 HB2 -0.15 -0.03 0.05 -0.04 1.87 1.70 2dkuA13 LYS 53 HB3 -0.40 -0.10 0.12 -0.04 1.79 1.37 2dkuA13 LYS 53 HG2 -0.42 -0.04 -0.04 -0.04 1.46 0.92 2dkuA13 LYS 53 HG3 -0.55 -0.01 -0.12 -0.04 1.46 0.73 2dkuA13 LYS 53 HD2 -0.14 0.05 -0.00 -0.04 1.69 1.56 2dkuA13 LYS 53 HD3 -0.10 -0.09 -0.02 -0.04 1.68 1.43 2dkuA13 LYS 53 HE2 -0.11 -0.10 -0.14 -0.04 2.99 2.60 2dkuA13 LYS 53 HE3 -0.06 0.18 0.07 -0.04 2.99 3.13 2dkuA13 HIS 54 H -0.10 0.00 0.03 -0.55 8.41 7.80 2dkuA13 HIS 54 HA -0.09 0.35 0.85 -0.75 4.63 4.98 2dkuA13 HIS 54 HB2 -0.03 0.09 0.23 -0.04 3.26 3.52 2dkuA13 HIS 54 HB3 -0.09 -0.03 -0.02 -0.04 3.20 3.01 2dkuA13 HIS 54 HD2 0.14 0.03 -0.12 -0.04 6.97 6.97 2dkuA13 HIS 54 HE1 0.03 0.03 -0.03 -0.04 7.75 7.74 2dkuA13 GLN 55 H -0.09 0.55 0.12 -0.55 8.47 8.51 2dkuA13 GLN 55 HA -0.03 0.10 1.00 -0.75 4.36 4.67 2dkuA13 GLN 55 HB2 -0.04 0.13 -0.11 -0.04 2.15 2.09 2dkuA13 GLN 55 HB3 -0.06 -0.05 0.16 -0.04 2.02 2.04 2dkuA13 GLN 55 HG2 -0.03 -0.07 -0.01 -0.04 2.40 2.25 2dkuA13 GLN 55 HG3 -0.03 0.17 -0.12 -0.04 2.39 2.36 2dkuA13 GLN 55 HE21 0.00 0.15 -0.00 -0.04 6.97 7.07 2dkuA13 GLN 55 HE22 0.01 -0.06 -0.05 -0.04 7.69 7.55 2dkuA13 PRO 56 HA -0.24 0.21 0.66 -0.51 4.44 4.56 2dkuA13 PRO 56 HB2 0.22 0.04 0.04 -0.04 2.28 2.54 2dkuA13 PRO 56 HB3 -0.50 -0.06 0.03 -0.04 2.02 1.45 2dkuA13 PRO 56 HG2 0.07 0.04 0.00 -0.04 2.03 2.10 2dkuA13 PRO 56 HG3 0.05 -0.00 -0.02 -0.04 2.03 2.02 2dkuA13 PRO 56 HD2 -0.02 0.08 0.26 -0.04 3.68 3.96 2dkuA13 PRO 56 HD3 -0.12 0.13 -0.28 -0.04 3.65 3.34 2dkuA13 SER 57 H 0.15 0.25 0.33 -0.55 8.46 8.64 2dkuA13 SER 57 HA 0.07 0.09 0.48 -0.75 4.49 4.38 2dkuA13 SER 57 HB2 0.02 0.16 -0.34 -0.04 3.95 3.76 2dkuA13 SER 57 HB3 0.05 -0.04 -0.08 -0.04 3.93 3.82 2dkuA13 GLN 58 H 0.06 0.25 0.16 -0.55 8.47 8.40 2dkuA13 GLN 58 HA 0.09 0.27 0.81 -0.75 4.36 4.78 2dkuA13 GLN 58 HB2 0.09 0.04 -0.20 -0.04 2.15 2.05 2dkuA13 GLN 58 HB3 0.06 -0.00 -0.01 -0.04 2.02 2.03 2dkuA13 GLN 58 HG2 0.03 -0.06 -0.30 -0.04 2.40 2.04 2dkuA13 GLN 58 HG3 0.04 -0.08 -0.15 -0.04 2.39 2.17 2dkuA13 GLN 58 HE21 0.02 0.49 -0.04 -0.04 6.97 7.40 2dkuA13 GLN 58 HE22 0.04 -0.08 -0.09 -0.04 7.69 7.51 2dkuA13 GLU 59 H 0.05 0.70 0.21 -0.55 8.60 9.01 2dkuA13 GLU 59 HA 0.03 0.06 0.66 -0.75 4.29 4.28 2dkuA13 GLU 59 HB2 0.04 0.03 -0.07 -0.04 2.09 2.05 2dkuA13 GLU 59 HB3 0.02 0.01 -0.04 -0.04 1.99 1.94 2dkuA13 GLU 59 HG2 0.03 0.06 -0.24 -0.04 2.34 2.14 2dkuA13 GLU 59 HG3 0.02 -0.02 -0.04 -0.04 2.34 2.26 2dkuA13 GLY 60 H 0.02 0.18 0.11 -0.55 8.43 8.19 2dkuA13 GLY 60 HA2 0.01 0.04 0.36 -0.51 4.01 3.90 2dkuA13 GLY 60 HA3 0.01 0.09 0.36 -0.51 4.01 3.96 2dkuA13 LEU 61 H 0.01 0.06 -0.15 -0.55 8.37 7.74 2dkuA13 LEU 61 HA -0.02 -0.05 0.17 -0.75 4.35 3.70 2dkuA13 LEU 61 HB2 -0.02 0.16 0.02 -0.04 1.64 1.75 2dkuA13 LEU 61 HB3 -0.05 0.27 0.17 -0.04 1.64 1.99 2dkuA13 LEU 61 HG -0.01 -0.16 -0.20 -0.04 1.64 1.23 2dkuA13 LEU 61 HD13 -0.03 0.03 -0.07 -0.04 0.93 0.83 2dkuA13 LEU 61 HD23 -0.02 0.02 -0.24 -0.04 0.89 0.61 2dkuA13 THR 62 H 0.03 0.10 -0.65 -0.55 8.28 7.20 2dkuA13 THR 62 HA 0.05 0.15 1.12 -0.75 4.39 4.95 2dkuA13 THR 62 HB 0.05 -0.10 0.14 -0.04 4.32 4.36 2dkuA13 THR 62 HG23 0.06 0.02 0.02 -0.04 1.22 1.29 2dkuA13 LEU 63 H 0.11 0.34 0.03 -0.55 8.37 8.30 2dkuA13 LEU 63 HA 0.18 0.29 0.99 -0.75 4.35 5.06 2dkuA13 LEU 63 HB2 0.19 -0.07 -0.09 -0.04 1.64 1.63 2dkuA13 LEU 63 HB3 0.35 0.05 0.01 -0.04 1.64 2.02 2dkuA13 LEU 63 HG 0.04 -0.09 -0.32 -0.04 1.64 1.23 2dkuA13 LEU 63 HD13 -0.02 -0.01 -0.18 -0.04 0.93 0.69 2dkuA13 LEU 63 HD23 0.10 0.04 -0.12 -0.04 0.89 0.87 2dkuA13 ARG 64 H 0.28 0.37 0.19 -0.55 8.46 8.75 2dkuA13 ARG 64 HA 0.37 0.41 0.72 -0.75 4.34 5.08 2dkuA13 ARG 64 HB2 0.07 -0.02 -0.27 -0.04 1.90 1.64 2dkuA13 ARG 64 HB3 0.12 0.05 -0.34 -0.04 1.80 1.60 2dkuA13 ARG 64 HG2 0.07 -0.04 -0.11 -0.04 1.67 1.55 2dkuA13 ARG 64 HG3 0.00 -0.01 -0.31 -0.04 1.67 1.31 2dkuA13 ARG 64 HD2 0.05 0.03 -0.19 -0.04 3.22 3.06 2dkuA13 ARG 64 HD3 0.03 0.01 -0.16 -0.04 3.22 3.06 2dkuA13 LEU 65 H -0.12 0.40 -0.05 -0.55 8.37 8.05 2dkuA13 LEU 65 HA -0.54 0.19 0.82 -0.75 4.35 4.07 2dkuA13 LEU 65 HB2 -3.66 -0.01 -0.13 -0.04 1.64 -2.20 2dkuA13 LEU 65 HB3 -1.13 -0.06 0.12 -0.04 1.64 0.53 2dkuA13 LEU 65 HG -0.35 0.09 -0.36 -0.04 1.64 0.98 2dkuA13 LEU 65 HD13 -0.66 -0.02 -0.22 -0.04 0.93 -0.01 2dkuA13 LEU 65 HD23 -0.13 -0.02 -0.11 -0.04 0.89 0.59 2dkuA13 THR 66 H -0.18 0.41 -0.07 -0.55 8.28 7.89 2dkuA13 THR 66 HA -0.13 -0.02 0.48 -0.75 4.39 3.97 2dkuA13 THR 66 HB -0.09 0.09 0.13 -0.04 4.32 4.41 2dkuA13 THR 66 HG23 -0.08 -0.00 -0.17 -0.04 1.22 0.93 2dkuA13 ILE 67 H -0.14 0.35 0.13 -0.55 8.25 8.04 2dkuA13 ILE 67 HA -0.15 0.45 1.00 -0.75 4.18 4.72 2dkuA13 ILE 67 HB -0.12 -0.08 0.26 -0.04 1.89 1.90 2dkuA13 ILE 67 HG12 0.15 -0.01 -0.22 -0.04 1.49 1.38 2dkuA13 ILE 67 HG13 -0.09 0.10 -0.40 -0.04 1.21 0.78 2dkuA13 ILE 67 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.73 2dkuA13 ILE 67 HD13 0.02 -0.04 -0.06 -0.04 0.88 0.75 2dkuA13 SER 68 H -0.12 0.41 0.14 -0.55 8.46 8.35 2dkuA13 SER 68 HA -0.08 0.11 0.77 -0.75 4.49 4.54 2dkuA13 SER 68 HB2 -0.07 0.11 0.10 -0.04 3.95 4.05 2dkuA13 SER 68 HB3 -0.06 -0.03 0.15 -0.04 3.93 3.95 2dkuA13 ALA 69 H -0.05 0.30 0.16 -0.55 8.40 8.26 2dkuA13 ALA 69 HA -0.03 0.03 0.35 -0.75 4.34 3.94 2dkuA13 ALA 69 HB3 -0.04 0.05 0.02 -0.04 1.41 1.39 2dkuA13 LEU 70 H -0.04 0.08 -0.20 -0.55 8.37 7.67 2dkuA13 LEU 70 HA -0.02 0.16 0.27 -0.75 4.35 4.02 2dkuA13 LEU 70 HB2 -0.03 -0.22 -0.02 -0.04 1.64 1.33 2dkuA13 LEU 70 HB3 -0.02 -0.03 0.10 -0.04 1.64 1.65 2dkuA13 LEU 70 HG -0.06 0.10 -0.21 -0.04 1.64 1.42 2dkuA13 LEU 70 HD13 -0.08 -0.04 -0.25 -0.04 0.93 0.52 2dkuA13 LEU 70 HD23 -0.07 0.05 -0.04 -0.04 0.89 0.79 2dkuA13 GLU 71 H 0.01 0.24 0.25 -0.55 8.60 8.55 2dkuA13 GLU 71 HA 0.00 0.09 0.51 -0.75 4.29 4.14 2dkuA13 GLU 71 HB2 0.01 -0.09 0.19 -0.04 2.09 2.16 2dkuA13 GLU 71 HB3 0.00 0.30 0.08 -0.04 1.99 2.33 2dkuA13 GLU 71 HG2 0.02 0.09 -0.24 -0.04 2.34 2.17 2dkuA13 GLU 71 HG3 0.03 -0.40 -0.06 -0.04 2.34 1.86 2dkuA13 LYS 72 H 0.01 0.25 0.16 -0.55 8.42 8.29 2dkuA13 LYS 72 HA 0.02 0.20 0.68 -0.75 4.32 4.45 2dkuA13 LYS 72 HB2 0.01 -0.00 0.15 -0.04 1.87 1.99 2dkuA13 LYS 72 HB3 0.01 0.06 0.24 -0.04 1.79 2.06 2dkuA13 LYS 72 HG2 0.01 0.20 0.04 -0.04 1.46 1.66 2dkuA13 LYS 72 HG3 0.01 -0.07 0.04 -0.04 1.46 1.39 2dkuA13 LYS 72 HD2 0.01 0.01 0.05 -0.04 1.69 1.71 2dkuA13 LYS 72 HD3 0.01 0.02 0.05 -0.04 1.68 1.72 2dkuA13 LYS 72 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 2dkuA13 LYS 72 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 2dkuA13 ALA 73 H 0.03 -0.12 -0.71 -0.55 8.40 7.06 2dkuA13 ALA 73 HA 0.03 0.30 0.89 -0.75 4.34 4.81 2dkuA13 ALA 73 HB3 0.03 0.02 -0.04 -0.04 1.41 1.37 2dkuA13 ASP 74 H 0.05 -0.05 -0.05 -0.55 8.40 7.80 2dkuA13 ASP 74 HA 0.13 0.16 0.40 -0.75 4.63 4.57 2dkuA13 ASP 74 HB2 0.08 -0.07 0.10 -0.04 2.71 2.77 2dkuA13 ASP 74 HB3 0.09 -0.00 -0.01 -0.04 2.70 2.74 2dkuA13 SER 75 H 0.07 0.00 -0.33 -0.55 8.46 7.66 2dkuA13 SER 75 HA 0.12 -0.04 0.28 -0.75 4.49 4.10 2dkuA13 SER 75 HB2 0.05 0.07 0.07 -0.04 3.95 4.10 2dkuA13 SER 75 HB3 0.06 0.11 0.07 -0.04 3.93 4.12 2dkuA13 ASP 76 H 0.23 0.15 0.39 -0.55 8.40 8.63 2dkuA13 ASP 76 HA 0.09 0.10 0.52 -0.75 4.63 4.59 2dkuA13 ASP 76 HB2 0.09 0.19 -0.45 -0.04 2.71 2.50 2dkuA13 ASP 76 HB3 0.07 -0.05 -0.07 -0.04 2.70 2.60 2dkuA13 THR 77 H 0.05 0.15 0.19 -0.55 8.28 8.12 2dkuA13 THR 77 HA 0.11 0.16 0.84 -0.75 4.39 4.75 2dkuA13 THR 77 HB -0.00 -0.05 0.19 -0.04 4.32 4.42 2dkuA13 THR 77 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 2dkuA13 TYR 78 H 0.17 0.47 0.38 -0.55 8.29 8.75 2dkuA13 TYR 78 HA -0.03 0.24 0.92 -0.75 4.56 4.93 2dkuA13 TYR 78 HB2 -0.65 0.06 0.19 -0.04 3.06 2.62 2dkuA13 TYR 78 HB3 -0.28 -0.05 0.01 -0.04 2.98 2.61 2dkuA13 TYR 78 HD2 0.21 0.01 -0.10 -0.04 7.15 7.22 2dkuA13 TYR 78 HE2 0.20 0.08 -0.07 -0.04 6.85 7.03 2dkuA13 THR 79 H -0.01 0.70 0.33 -0.55 8.28 8.74 2dkuA13 THR 79 HA -0.15 0.34 0.89 -0.75 4.39 4.71 2dkuA13 THR 79 HB -0.08 -0.08 0.10 -0.04 4.32 4.21 2dkuA13 THR 79 HG23 -0.13 0.02 -0.14 -0.04 1.22 0.92 2dkuA13 CYS 80 H -0.30 0.20 0.01 -0.55 8.50 7.86 2dkuA13 CYS 80 HA -0.61 0.12 0.81 -0.75 4.58 4.14 2dkuA13 CYS 80 HB2 -1.21 0.02 -0.05 -0.04 2.97 1.68 2dkuA13 CYS 80 HB3 -0.56 -0.09 0.11 -0.04 2.97 2.39 2dkuA13 ASP 81 H -0.30 0.51 0.15 -0.55 8.40 8.21 2dkuA13 ASP 81 HA -0.07 0.25 1.06 -0.75 4.63 5.11 2dkuA13 ASP 81 HB2 -0.08 0.01 -0.02 -0.04 2.71 2.58 2dkuA13 ASP 81 HB3 -0.09 0.28 0.17 -0.04 2.70 3.02 2dkuA13 ILE 82 H 0.06 0.29 0.34 -0.55 8.25 8.39 2dkuA13 ILE 82 HA -0.03 0.33 1.10 -0.75 4.18 4.82 2dkuA13 ILE 82 HB -0.06 -0.00 0.14 -0.04 1.89 1.93 2dkuA13 ILE 82 HG12 0.21 0.25 0.12 -0.04 1.49 2.03 2dkuA13 ILE 82 HG13 0.01 -0.36 0.03 -0.04 1.21 0.85 2dkuA13 ILE 82 HG23 -0.05 0.02 -0.19 -0.04 0.93 0.67 2dkuA13 ILE 82 HD13 -0.36 0.01 -0.08 -0.04 0.88 0.41 2dkuA13 GLY 83 H 0.01 0.01 0.16 -0.55 8.43 8.06 2dkuA13 GLY 83 HA2 -0.00 0.07 0.31 -0.51 4.01 3.87 2dkuA13 GLY 83 HA3 -0.00 0.26 0.89 -0.51 4.01 4.64 2dkuA13 GLN 84 H 0.02 -0.05 0.04 -0.55 8.47 7.94 2dkuA13 GLN 84 HA 0.01 0.28 0.99 -0.75 4.36 4.89 2dkuA13 GLN 84 HB2 0.02 -0.04 0.08 -0.04 2.15 2.16 2dkuA13 GLN 84 HB3 0.02 0.04 0.16 -0.04 2.02 2.20 2dkuA13 GLN 84 HG2 -0.01 -0.02 -0.18 -0.04 2.40 2.15 2dkuA13 GLN 84 HG3 -0.00 -0.06 0.05 -0.04 2.39 2.34 2dkuA13 GLN 84 HE21 -0.01 -0.06 0.05 -0.04 6.97 6.91 2dkuA13 GLN 84 HE22 -0.01 0.05 -0.00 -0.04 7.69 7.69 2dkuA13 ALA 85 H 0.12 -0.10 0.19 -0.55 8.40 8.07 2dkuA13 ALA 85 HA 0.07 0.28 0.86 -0.75 4.34 4.79 2dkuA13 ALA 85 HB3 0.29 0.03 -0.02 -0.04 1.41 1.67 2dkuA13 GLN 86 H -0.10 0.27 0.18 -0.55 8.47 8.28 2dkuA13 GLN 86 HA -0.27 0.34 0.94 -0.75 4.36 4.62 2dkuA13 GLN 86 HB2 -0.13 0.02 -0.01 -0.04 2.15 1.98 2dkuA13 GLN 86 HB3 -0.17 0.04 -0.16 -0.04 2.02 1.70 2dkuA13 GLN 86 HG2 -0.07 0.05 -0.17 -0.04 2.40 2.17 2dkuA13 GLN 86 HG3 -0.05 -0.02 -0.24 -0.04 2.39 2.04 2dkuA13 GLN 86 HE21 -0.00 -0.11 -0.38 -0.04 6.97 6.44 2dkuA13 GLN 86 HE22 -0.00 0.19 -0.40 -0.04 7.69 7.43 2dkuA13 SER 87 H -0.59 0.53 0.26 -0.55 8.46 8.12 2dkuA13 SER 87 HA -0.44 0.20 0.82 -0.75 4.49 4.32 2dkuA13 SER 87 HB2 -0.92 0.05 0.11 -0.04 3.95 3.15 2dkuA13 SER 87 HB3 -0.41 -0.05 0.10 -0.04 3.93 3.52 2dkuA13 ARG 88 H -0.19 0.19 0.22 -0.55 8.46 8.12 2dkuA13 ARG 88 HA -0.15 0.40 0.79 -0.75 4.34 4.63 2dkuA13 ARG 88 HB2 -0.10 -0.04 -0.01 -0.04 1.90 1.72 2dkuA13 ARG 88 HB3 -0.07 -0.02 -0.02 -0.04 1.80 1.66 2dkuA13 ARG 88 HG2 -0.11 0.17 0.18 -0.04 1.67 1.87 2dkuA13 ARG 88 HG3 -0.12 -0.02 -0.37 -0.04 1.67 1.11 2dkuA13 ARG 88 HD2 -0.05 -0.03 -0.05 -0.04 3.22 3.04 2dkuA13 ARG 88 HD3 -0.07 -0.01 -0.07 -0.04 3.22 3.03 2dkuA13 ALA 89 H -0.14 0.46 0.23 -0.55 8.40 8.41 2dkuA13 ALA 89 HA 0.01 0.11 0.61 -0.75 4.34 4.32 2dkuA13 ALA 89 HB3 -0.03 0.03 -0.21 -0.04 1.41 1.15 2dkuA13 GLN 90 H 0.09 0.14 0.14 -0.55 8.47 8.30 2dkuA13 GLN 90 HA 0.14 0.18 0.85 -0.75 4.36 4.79 2dkuA13 GLN 90 HB2 0.07 -0.03 0.12 -0.04 2.15 2.27 2dkuA13 GLN 90 HB3 0.08 0.10 -0.01 -0.04 2.02 2.15 2dkuA13 GLN 90 HG2 0.05 -0.00 -0.08 -0.04 2.40 2.33 2dkuA13 GLN 90 HG3 0.04 -0.02 -0.01 -0.04 2.39 2.35 2dkuA13 GLN 90 HE21 0.05 -0.02 -0.07 -0.04 6.97 6.89 2dkuA13 GLN 90 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 2dkuA13 LEU 91 H 0.20 0.35 0.32 -0.55 8.37 8.70 2dkuA13 LEU 91 HA 0.07 0.24 1.00 -0.75 4.35 4.90 2dkuA13 LEU 91 HB2 0.06 0.00 0.02 -0.04 1.64 1.68 2dkuA13 LEU 91 HB3 0.20 0.03 0.18 -0.04 1.64 2.00 2dkuA13 LEU 91 HG 0.02 -0.08 -0.42 -0.04 1.64 1.13 2dkuA13 LEU 91 HD13 -0.14 0.03 -0.10 -0.04 0.93 0.68 2dkuA13 LEU 91 HD23 -0.01 0.01 -0.20 -0.04 0.89 0.64 2dkuA13 LEU 92 H -0.01 0.49 0.26 -0.55 8.37 8.56 2dkuA13 LEU 92 HA 0.03 0.13 0.87 -0.75 4.35 4.63 2dkuA13 LEU 92 HB2 0.02 0.07 -0.15 -0.04 1.64 1.54 2dkuA13 LEU 92 HB3 0.00 0.01 0.18 -0.04 1.64 1.80 2dkuA13 LEU 92 HG 0.00 -0.11 -0.30 -0.04 1.64 1.19 2dkuA13 LEU 92 HD13 0.02 0.01 -0.08 -0.04 0.93 0.83 2dkuA13 LEU 92 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 2dkuA13 VAL 93 H 0.02 0.18 0.01 -0.55 8.24 7.91 2dkuA13 VAL 93 HA -0.01 0.46 0.79 -0.75 4.13 4.61 2dkuA13 VAL 93 HB 0.02 -0.05 0.23 -0.04 2.12 2.27 2dkuA13 VAL 93 HG13 -0.00 -0.06 -0.23 -0.04 0.97 0.64 2dkuA13 VAL 93 HG23 0.00 -0.08 -0.04 -0.04 0.95 0.80 2dkuA13 GLN 94 H -0.01 0.26 -0.22 -0.55 8.47 7.95 2dkuA13 GLN 94 HA 0.00 0.08 0.25 -0.75 4.36 3.94 2dkuA13 GLN 94 HB2 -0.01 -0.09 -0.14 -0.04 2.15 1.87 2dkuA13 GLN 94 HB3 -0.00 0.07 -0.04 -0.04 2.02 2.00 2dkuA13 GLN 94 HG2 -0.00 0.01 -0.14 -0.04 2.40 2.22 2dkuA13 GLN 94 HG3 -0.01 0.02 -0.11 -0.04 2.39 2.25 2dkuA13 GLN 94 HE21 -0.00 0.00 -0.07 -0.04 6.97 6.86 2dkuA13 GLN 94 HE22 0.00 0.02 -0.05 -0.04 7.69 7.62 2dkuA13 GLY 95 H -0.00 0.16 0.12 -0.55 8.43 8.16 2dkuA13 GLY 95 HA2 -0.00 0.09 0.71 -0.51 4.01 4.29 2dkuA13 GLY 95 HA3 -0.00 0.08 0.33 -0.51 4.01 3.91 2dkuA13 ARG 96 H -0.00 0.14 0.15 -0.55 8.46 8.19 2dkuA13 ARG 96 HA -0.01 0.02 0.47 -0.75 4.34 4.07 2dkuA13 ARG 96 HB2 -0.01 0.07 0.03 -0.04 1.90 1.95 2dkuA13 ARG 96 HB3 -0.01 -0.00 0.09 -0.04 1.80 1.84 2dkuA13 ARG 96 HG2 -0.01 0.02 -0.31 -0.04 1.67 1.34 2dkuA13 ARG 96 HG3 -0.01 -0.03 -0.01 -0.04 1.67 1.57 2dkuA13 ARG 96 HD2 -0.01 0.12 -0.07 -0.04 3.22 3.22 2dkuA13 ARG 96 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.08 2dkuA13 ARG 97 H -0.01 0.14 0.18 -0.55 8.46 8.23 2dkuA13 ARG 97 HA -0.00 0.03 0.34 -0.75 4.34 3.95 2dkuA13 ARG 97 HB2 -0.00 -0.03 -0.12 -0.04 1.90 1.70 2dkuA13 ARG 97 HB3 -0.00 0.19 0.15 -0.04 1.80 2.09 2dkuA13 ARG 97 HG2 -0.00 -0.05 0.15 -0.04 1.67 1.73 2dkuA13 ARG 97 HG3 -0.00 -0.00 0.06 -0.04 1.67 1.69 2dkuA13 ARG 97 HD2 -0.00 0.03 0.05 -0.04 3.22 3.25 2dkuA13 ARG 97 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.21 2dkuA13 SER 98 H -0.00 0.21 -0.18 -0.55 8.46 7.94 2dkuA13 SER 98 HA -0.00 0.17 0.59 -0.75 4.49 4.49 2dkuA13 SER 98 HB2 -0.00 0.01 -0.09 -0.04 3.95 3.82 2dkuA13 SER 98 HB3 -0.00 0.02 0.15 -0.04 3.93 4.06 2dkuA13 GLY 99 H -0.00 0.11 -0.78 -0.55 8.43 7.21 2dkuA13 GLY 99 HA2 -0.00 0.06 0.31 -0.51 4.01 3.87 2dkuA13 GLY 99 HA3 -0.00 0.11 0.54 -0.51 4.01 4.16 2dkuA13 PRO 100 HA -0.00 0.11 0.31 -0.51 4.44 4.35 2dkuA13 PRO 100 HB2 -0.00 0.07 -0.00 -0.04 2.28 2.31 2dkuA13 PRO 100 HB3 -0.00 0.01 0.07 -0.04 2.02 2.05 2dkuA13 PRO 100 HG2 -0.00 0.06 -0.02 -0.04 2.03 2.02 2dkuA13 PRO 100 HG3 -0.00 0.04 0.04 -0.04 2.03 2.07 2dkuA13 PRO 100 HD2 -0.00 0.11 0.19 -0.04 3.68 3.94 2dkuA13 PRO 100 HD3 -0.00 0.11 0.14 -0.04 3.65 3.86 2dkuA13 SER 101 H -0.00 0.00 -0.71 -0.55 8.46 7.21 2dkuA13 SER 101 HA -0.00 -0.00 0.29 -0.75 4.49 4.03 2dkuA13 SER 101 HB2 0.00 -0.03 0.08 -0.04 3.95 3.96 2dkuA13 SER 101 HB3 0.00 0.07 0.07 -0.04 3.93 4.03 2dkuA13 SER 102 H -0.00 0.21 -0.18 -0.55 8.46 7.95 2dkuA13 SER 102 HA -0.00 0.21 0.91 -0.75 4.49 4.86 2dkuA13 SER 102 HB2 0.00 -0.00 -0.09 -0.04 3.95 3.82 2dkuA13 SER 102 HB3 -0.00 -0.02 -0.01 -0.04 3.93 3.86 2dkuA13 GLY 103 H -0.00 0.15 0.03 -0.55 8.43 8.06 2dkuA13 GLY 103 HA2 -0.00 0.02 0.13 -0.51 4.01 3.64 2dkuA13 GLY 103 HA3 -0.00 0.23 0.59 -0.51 4.01 4.31