============================================================================= 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 4.375 11.141 1.693 -99.200 -91.000 PHE 28 1.000 -0.908 -0.118 2.879 -99.200 -91.000 HIS 34 0.900 3.444 22.812 0.725 -99.200 -91.000 TRP 41 1.040 -0.544 5.096 -4.009 -99.200 -91.000 TRP6 41 1.020 -0.687 4.800 -1.672 -99.200 -91.000 HIS 54 0.900 -2.664 -2.466 -6.587 -99.200 -91.000 TYR 78 0.840 0.707 -2.820 -1.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkuA12 GLY 1 HA2 0.00 -0.10 0.21 -0.51 4.01 3.62 2dkuA12 GLY 1 HA3 0.00 -0.02 0.13 -0.51 4.01 3.61 2dkuA12 SER 2 H 0.00 0.08 0.08 -0.55 8.46 8.07 2dkuA12 SER 2 HA 0.00 0.17 0.82 -0.75 4.49 4.73 2dkuA12 SER 2 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 2dkuA12 SER 2 HB3 0.00 0.00 0.00 -0.04 3.93 3.90 2dkuA12 SER 3 H 0.00 0.17 0.15 -0.55 8.46 8.23 2dkuA12 SER 3 HA 0.01 0.17 0.90 -0.75 4.49 4.81 2dkuA12 SER 3 HB2 0.00 -0.01 0.11 -0.04 3.95 4.01 2dkuA12 SER 3 HB3 0.00 0.00 0.03 -0.04 3.93 3.92 2dkuA12 GLY 4 H 0.01 0.25 0.13 -0.55 8.43 8.28 2dkuA12 GLY 4 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 2dkuA12 GLY 4 HA3 0.01 0.15 0.80 -0.51 4.01 4.45 2dkuA12 SER 5 H 0.02 0.17 0.13 -0.55 8.46 8.23 2dkuA12 SER 5 HA 0.08 0.16 0.94 -0.75 4.49 4.91 2dkuA12 SER 5 HB2 0.04 -0.04 0.02 -0.04 3.95 3.93 2dkuA12 SER 5 HB3 0.01 -0.01 0.06 -0.04 3.93 3.96 2dkuA12 SER 6 H 0.16 0.12 0.13 -0.55 8.46 8.32 2dkuA12 SER 6 HA 0.03 0.13 0.66 -0.75 4.49 4.55 2dkuA12 SER 6 HB2 0.05 -0.07 0.05 -0.04 3.95 3.94 2dkuA12 SER 6 HB3 0.06 0.00 0.00 -0.04 3.93 3.96 2dkuA12 GLY 7 H 0.02 0.06 0.07 -0.55 8.43 8.02 2dkuA12 GLY 7 HA2 -0.05 0.16 0.58 -0.51 4.01 4.19 2dkuA12 GLY 7 HA3 -0.01 -0.08 0.40 -0.51 4.01 3.80 2dkuA12 ALA 8 H -0.00 0.04 0.11 -0.55 8.40 8.01 2dkuA12 ALA 8 HA -0.00 -0.02 0.34 -0.75 4.34 3.90 2dkuA12 ALA 8 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2dkuA12 ASN 9 H 0.01 0.01 0.16 -0.55 8.53 8.16 2dkuA12 ASN 9 HA 0.11 0.22 0.67 -0.75 4.76 5.01 2dkuA12 ASN 9 HB2 0.01 0.07 0.08 -0.04 2.88 2.99 2dkuA12 ASN 9 HB3 -0.01 -0.12 0.02 -0.04 2.79 2.64 2dkuA12 ASN 9 HD21 -0.06 -0.03 0.01 -0.04 7.03 6.90 2dkuA12 ASN 9 HD22 -0.08 0.27 0.10 -0.04 7.74 7.98 2dkuA12 CYS 10 H -0.03 0.13 0.26 -0.55 8.50 8.31 2dkuA12 CYS 10 HA 0.11 0.13 0.56 -0.75 4.58 4.62 2dkuA12 CYS 10 HB2 0.01 0.00 -0.13 -0.04 2.97 2.81 2dkuA12 CYS 10 HB3 0.06 0.01 0.02 -0.04 2.97 3.01 2dkuA12 PHE 11 H 0.24 0.24 0.10 -0.55 8.34 8.37 2dkuA12 PHE 11 HA -0.03 0.17 1.07 -0.75 4.62 5.08 2dkuA12 PHE 11 HB2 -0.04 -0.01 0.10 -0.04 3.15 3.16 2dkuA12 PHE 11 HB3 -0.03 0.04 -0.13 -0.04 3.06 2.90 2dkuA12 PHE 11 HD2 -0.05 -0.01 -0.08 -0.04 7.28 7.11 2dkuA12 PHE 11 HE2 -0.12 -0.06 -0.27 -0.04 7.38 6.89 2dkuA12 PHE 11 HZ -0.19 0.07 -0.16 -0.04 7.32 7.00 2dkuA12 THR 12 H -0.03 0.13 -0.12 -0.55 8.28 7.71 2dkuA12 THR 12 HA 0.02 0.11 0.42 -0.75 4.39 4.19 2dkuA12 THR 12 HB -0.01 0.05 -0.00 -0.04 4.32 4.31 2dkuA12 THR 12 HG23 -0.06 0.01 -0.18 -0.04 1.22 0.95 2dkuA12 GLU 13 H 0.08 0.06 -0.26 -0.55 8.60 7.94 2dkuA12 GLU 13 HA 0.05 0.20 0.88 -0.75 4.29 4.67 2dkuA12 GLU 13 HB2 0.05 -0.10 0.01 -0.04 2.09 2.01 2dkuA12 GLU 13 HB3 0.07 0.11 -0.03 -0.04 1.99 2.10 2dkuA12 GLU 13 HG2 0.03 0.06 0.01 -0.04 2.34 2.41 2dkuA12 GLU 13 HG3 0.03 -0.03 -0.26 -0.04 2.34 2.04 2dkuA12 GLU 14 H 0.05 0.17 0.01 -0.55 8.60 8.28 2dkuA12 GLU 14 HA 0.03 -0.06 0.45 -0.75 4.29 3.96 2dkuA12 GLU 14 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 2dkuA12 GLU 14 HB3 -0.03 0.10 0.14 -0.04 1.99 2.15 2dkuA12 GLU 14 HG2 -0.11 -0.09 0.12 -0.04 2.34 2.22 2dkuA12 GLU 14 HG3 0.01 0.04 0.03 -0.04 2.34 2.39 2dkuA12 LEU 15 H -0.05 -0.09 0.21 -0.55 8.37 7.90 2dkuA12 LEU 15 HA 0.11 0.29 0.43 -0.75 4.35 4.42 2dkuA12 LEU 15 HB2 -0.07 0.07 -0.10 -0.04 1.64 1.50 2dkuA12 LEU 15 HB3 0.04 -0.02 -0.07 -0.04 1.64 1.54 2dkuA12 LEU 15 HG 0.01 -0.05 -0.05 -0.04 1.64 1.52 2dkuA12 LEU 15 HD13 -0.18 -0.04 -0.27 -0.04 0.93 0.40 2dkuA12 LEU 15 HD23 0.35 0.10 -0.37 -0.04 0.89 0.93 2dkuA12 THR 16 H 0.16 0.18 0.18 -0.55 8.28 8.25 2dkuA12 THR 16 HA 0.06 0.13 0.93 -0.75 4.39 4.76 2dkuA12 THR 16 HB 0.06 0.08 -0.04 -0.04 4.32 4.38 2dkuA12 THR 16 HG23 0.09 0.01 0.06 -0.04 1.22 1.33 2dkuA12 ASN 17 H 0.07 0.11 0.18 -0.55 8.53 8.34 2dkuA12 ASN 17 HA 0.16 0.04 0.47 -0.75 4.76 4.68 2dkuA12 ASN 17 HB2 0.05 -0.02 0.09 -0.04 2.88 2.96 2dkuA12 ASN 17 HB3 0.06 0.14 0.12 -0.04 2.79 3.07 2dkuA12 ASN 17 HD21 0.03 0.01 0.11 -0.04 7.03 7.15 2dkuA12 ASN 17 HD22 0.03 0.03 0.08 -0.04 7.74 7.83 2dkuA12 LEU 18 H 0.12 0.39 0.34 -0.55 8.37 8.67 2dkuA12 LEU 18 HA -0.01 0.21 0.98 -0.75 4.35 4.78 2dkuA12 LEU 18 HB2 -0.20 -0.09 0.05 -0.04 1.64 1.36 2dkuA12 LEU 18 HB3 -0.15 -0.02 0.01 -0.04 1.64 1.45 2dkuA12 LEU 18 HG 0.07 0.17 -0.17 -0.04 1.64 1.67 2dkuA12 LEU 18 HD13 -0.68 -0.01 -0.23 -0.04 0.93 -0.03 2dkuA12 LEU 18 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.86 2dkuA12 GLN 19 H -0.03 0.24 0.15 -0.55 8.47 8.28 2dkuA12 GLN 19 HA -0.02 0.28 1.12 -0.75 4.36 4.99 2dkuA12 GLN 19 HB2 0.00 0.02 -0.08 -0.04 2.15 2.05 2dkuA12 GLN 19 HB3 -0.01 0.00 0.15 -0.04 2.02 2.12 2dkuA12 GLN 19 HG2 -0.01 -0.02 -0.28 -0.04 2.40 2.05 2dkuA12 GLN 19 HG3 -0.00 -0.00 -0.03 -0.04 2.39 2.31 2dkuA12 GLN 19 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 2dkuA12 GLN 19 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 2dkuA12 VAL 20 H -0.03 0.61 0.31 -0.55 8.24 8.57 2dkuA12 VAL 20 HA -0.03 0.20 0.80 -0.75 4.13 4.34 2dkuA12 VAL 20 HB -0.07 -0.05 -0.14 -0.04 2.12 1.82 2dkuA12 VAL 20 HG13 -0.05 0.06 0.14 -0.04 0.97 1.09 2dkuA12 VAL 20 HG23 -0.08 0.03 -0.28 -0.04 0.95 0.58 2dkuA12 GLU 21 H -0.03 0.21 0.14 -0.55 8.60 8.38 2dkuA12 GLU 21 HA -0.01 -0.19 0.65 -0.75 4.29 3.97 2dkuA12 GLU 21 HB2 -0.02 0.12 0.05 -0.04 2.09 2.19 2dkuA12 GLU 21 HB3 -0.01 -0.08 -0.05 -0.04 1.99 1.80 2dkuA12 GLU 21 HG2 -0.01 0.18 -0.08 -0.04 2.34 2.39 2dkuA12 GLU 21 HG3 -0.01 -0.06 -0.14 -0.04 2.34 2.09 2dkuA12 GLU 22 H -0.01 0.02 0.04 -0.55 8.60 8.10 2dkuA12 GLU 22 HA -0.01 -0.02 0.07 -0.75 4.29 3.56 2dkuA12 GLU 22 HB2 -0.00 0.00 -0.02 -0.04 2.09 2.03 2dkuA12 GLU 22 HB3 -0.00 0.07 -0.02 -0.04 1.99 2.00 2dkuA12 GLU 22 HG2 -0.01 -0.34 0.08 -0.04 2.34 2.04 2dkuA12 GLU 22 HG3 -0.01 0.14 -0.31 -0.04 2.34 2.12 2dkuA12 LYS 23 H -0.02 0.19 -0.34 -0.55 8.42 7.70 2dkuA12 LYS 23 HA -0.02 0.06 0.27 -0.75 4.32 3.88 2dkuA12 LYS 23 HB2 -0.02 0.18 -0.06 -0.04 1.87 1.94 2dkuA12 LYS 23 HB3 -0.02 0.01 0.23 -0.04 1.79 1.97 2dkuA12 LYS 23 HG2 -0.01 -0.07 -0.12 -0.04 1.46 1.22 2dkuA12 LYS 23 HG3 -0.01 -0.01 -0.09 -0.04 1.46 1.31 2dkuA12 LYS 23 HD2 -0.02 0.00 0.07 -0.04 1.69 1.71 2dkuA12 LYS 23 HD3 -0.01 0.02 0.03 -0.04 1.68 1.67 2dkuA12 LYS 23 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2dkuA12 LYS 23 HE3 -0.01 0.00 0.05 -0.04 2.99 2.98 2dkuA12 GLY 24 H -0.03 -0.09 -0.33 -0.55 8.43 7.43 2dkuA12 GLY 24 HA2 -0.04 0.24 0.84 -0.51 4.01 4.54 2dkuA12 GLY 24 HA3 -0.04 0.03 0.34 -0.51 4.01 3.83 2dkuA12 THR 25 H -0.06 0.20 0.10 -0.55 8.28 7.96 2dkuA12 THR 25 HA -0.09 0.30 0.77 -0.75 4.39 4.62 2dkuA12 THR 25 HB -0.07 -0.02 0.04 -0.04 4.32 4.23 2dkuA12 THR 25 HG23 -0.08 -0.00 -0.20 -0.04 1.22 0.90 2dkuA12 ALA 26 H -0.15 0.83 0.23 -0.55 8.40 8.76 2dkuA12 ALA 26 HA -0.22 0.16 0.93 -0.75 4.34 4.46 2dkuA12 ALA 26 HB3 -0.35 -0.01 -0.04 -0.04 1.41 0.97 2dkuA12 VAL 27 H -0.20 0.23 0.03 -0.55 8.24 7.75 2dkuA12 VAL 27 HA -0.21 0.43 0.92 -0.75 4.13 4.51 2dkuA12 VAL 27 HB -0.10 -0.03 -0.13 -0.04 2.12 1.82 2dkuA12 VAL 27 HG13 -0.08 0.01 0.02 -0.04 0.97 0.89 2dkuA12 VAL 27 HG23 -0.03 -0.00 -0.40 -0.04 0.95 0.47 2dkuA12 PHE 28 H -0.16 0.51 0.11 -0.55 8.34 8.25 2dkuA12 PHE 28 HA 0.03 0.11 0.51 -0.75 4.62 4.52 2dkuA12 PHE 28 HB2 -0.04 0.00 0.14 -0.04 3.15 3.21 2dkuA12 PHE 28 HB3 0.35 0.00 -0.08 -0.04 3.06 3.29 2dkuA12 PHE 28 HD2 -0.08 0.05 -0.05 -0.04 7.28 7.16 2dkuA12 PHE 28 HE2 -0.77 0.02 -0.15 -0.04 7.38 6.44 2dkuA12 PHE 28 HZ -0.19 -0.01 -0.21 -0.04 7.32 6.87 2dkuA12 THR 29 H 0.18 0.24 0.26 -0.55 8.28 8.41 2dkuA12 THR 29 HA 0.19 0.12 0.78 -0.75 4.39 4.73 2dkuA12 THR 29 HB 0.10 0.07 -0.05 -0.04 4.32 4.39 2dkuA12 THR 29 HG23 0.06 0.00 -0.08 -0.04 1.22 1.16 2dkuA12 CYS 30 H 0.21 0.78 0.39 -0.55 8.50 9.34 2dkuA12 CYS 30 HA 0.15 0.27 0.69 -0.75 4.58 4.95 2dkuA12 CYS 30 HB2 0.28 -0.04 0.14 -0.04 2.97 3.31 2dkuA12 CYS 30 HB3 0.20 -0.05 -0.16 -0.04 2.97 2.91 2dkuA12 LYS 31 H 0.19 0.38 0.27 -0.55 8.42 8.70 2dkuA12 LYS 31 HA 0.02 0.16 0.88 -0.75 4.32 4.62 2dkuA12 LYS 31 HB2 0.05 0.03 -0.16 -0.04 1.87 1.75 2dkuA12 LYS 31 HB3 0.03 -0.27 0.02 -0.04 1.79 1.53 2dkuA12 LYS 31 HG2 -0.03 0.06 0.30 -0.04 1.46 1.76 2dkuA12 LYS 31 HG3 0.01 0.08 0.25 -0.04 1.46 1.75 2dkuA12 LYS 31 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.60 2dkuA12 LYS 31 HD3 0.00 -0.11 -0.06 -0.04 1.68 1.47 2dkuA12 LYS 31 HE2 -0.02 0.07 0.04 -0.04 2.99 3.04 2dkuA12 LYS 31 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 2dkuA12 THR 32 H -0.09 0.70 0.31 -0.55 8.28 8.65 2dkuA12 THR 32 HA -0.34 0.01 1.03 -0.75 4.39 4.33 2dkuA12 THR 32 HB -0.31 -0.03 0.19 -0.04 4.32 4.13 2dkuA12 THR 32 HG23 -0.93 0.00 -0.22 -0.04 1.22 0.03 2dkuA12 GLU 33 H -0.18 0.55 0.32 -0.55 8.60 8.75 2dkuA12 GLU 33 HA -0.16 0.10 0.50 -0.75 4.29 3.97 2dkuA12 GLU 33 HB2 -0.11 -0.04 0.04 -0.04 2.09 1.94 2dkuA12 GLU 33 HB3 -0.13 -0.11 0.17 -0.04 1.99 1.87 2dkuA12 GLU 33 HG2 -0.16 0.01 -0.02 -0.04 2.34 2.13 2dkuA12 GLU 33 HG3 -0.66 0.04 -0.14 -0.04 2.34 1.54 2dkuA12 HIS 34 H -0.08 -0.01 0.06 -0.55 8.41 7.83 2dkuA12 HIS 34 HA -0.05 0.29 0.93 -0.75 4.63 5.05 2dkuA12 HIS 34 HB2 -0.06 -0.13 0.02 -0.04 3.26 3.05 2dkuA12 HIS 34 HB3 -0.04 0.09 -0.04 -0.04 3.20 3.16 2dkuA12 HIS 34 HD2 -0.03 -0.02 -0.09 -0.04 6.97 6.79 2dkuA12 HIS 34 HE1 -0.02 -0.04 0.03 -0.04 7.75 7.68 2dkuA12 PRO 35 HA -0.01 0.01 0.46 -0.51 4.44 4.39 2dkuA12 PRO 35 HB2 0.01 0.10 0.15 -0.04 2.28 2.50 2dkuA12 PRO 35 HB3 0.01 -0.04 0.14 -0.04 2.02 2.09 2dkuA12 PRO 35 HG2 0.03 0.04 0.12 -0.04 2.03 2.18 2dkuA12 PRO 35 HG3 0.04 0.04 0.11 -0.04 2.03 2.17 2dkuA12 PRO 35 HD2 0.18 0.10 0.18 -0.04 3.68 4.09 2dkuA12 PRO 35 HD3 0.07 0.18 0.20 -0.04 3.65 4.05 2dkuA12 ALA 36 H -0.04 0.22 0.29 -0.55 8.40 8.32 2dkuA12 ALA 36 HA -0.02 -0.00 0.33 -0.75 4.34 3.89 2dkuA12 ALA 36 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 2dkuA12 ALA 37 H -0.01 0.10 0.24 -0.55 8.40 8.18 2dkuA12 ALA 37 HA 0.01 0.22 0.82 -0.75 4.34 4.63 2dkuA12 ALA 37 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 2dkuA12 THR 38 H 0.00 0.10 0.13 -0.55 8.28 7.97 2dkuA12 THR 38 HA 0.04 0.15 0.64 -0.75 4.39 4.46 2dkuA12 THR 38 HB 0.02 0.08 -0.18 -0.04 4.32 4.19 2dkuA12 THR 38 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 2dkuA12 VAL 39 H 0.07 0.23 0.08 -0.55 8.24 8.07 2dkuA12 VAL 39 HA -0.02 0.28 0.97 -0.75 4.13 4.60 2dkuA12 VAL 39 HB 0.20 -0.02 0.05 -0.04 2.12 2.32 2dkuA12 VAL 39 HG13 -0.15 0.00 -0.15 -0.04 0.97 0.62 2dkuA12 VAL 39 HG23 0.05 -0.03 -0.35 -0.04 0.95 0.58 2dkuA12 THR 40 H -0.06 0.49 0.08 -0.55 8.28 8.24 2dkuA12 THR 40 HA 0.12 0.19 1.02 -0.75 4.39 4.98 2dkuA12 THR 40 HB -0.01 -0.08 0.11 -0.04 4.32 4.30 2dkuA12 THR 40 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 2dkuA12 TRP 41 H 0.43 0.18 0.08 -0.55 7.97 8.12 2dkuA12 TRP 41 HA 0.00 0.19 0.75 -0.75 4.62 4.82 2dkuA12 TRP 41 HB2 -0.00 -0.02 0.02 -0.04 3.23 3.19 2dkuA12 TRP 41 HB3 0.03 -0.01 0.01 -0.04 3.23 3.22 2dkuA12 TRP 41 HD1 0.05 0.09 -0.09 -0.04 7.22 7.22 2dkuA12 TRP 41 HE1 0.07 0.05 -0.11 -0.04 10.20 10.17 2dkuA12 TRP 41 HE3 0.11 -0.00 -0.22 -0.04 7.59 7.44 2dkuA12 TRP 41 HZ2 0.11 -0.02 -0.34 -0.04 7.44 7.15 2dkuA12 TRP 41 HZ3 0.03 -0.02 -0.18 -0.04 7.13 6.92 2dkuA12 TRP 41 HH2 0.15 0.20 -0.17 -0.04 7.19 7.33 2dkuA12 ARG 42 H 0.16 0.38 0.37 -0.55 8.46 8.82 2dkuA12 ARG 42 HA -0.03 0.26 1.01 -0.75 4.34 4.83 2dkuA12 ARG 42 HB2 -0.02 0.07 -0.14 -0.04 1.90 1.77 2dkuA12 ARG 42 HB3 -0.04 -0.06 0.14 -0.04 1.80 1.80 2dkuA12 ARG 42 HG2 -0.08 -0.15 -0.33 -0.04 1.67 1.07 2dkuA12 ARG 42 HG3 -0.05 0.12 -0.26 -0.04 1.67 1.44 2dkuA12 ARG 42 HD2 -0.05 -0.00 -0.08 -0.04 3.22 3.05 2dkuA12 ARG 42 HD3 -0.05 -0.09 -0.10 -0.04 3.22 2.94 2dkuA12 LYS 43 H -0.15 0.77 0.20 -0.55 8.42 8.68 2dkuA12 LYS 43 HA -0.50 0.16 0.99 -0.75 4.32 4.21 2dkuA12 LYS 43 HB2 -0.86 -0.03 -0.12 -0.04 1.87 0.82 2dkuA12 LYS 43 HB3 -0.32 0.03 0.03 -0.04 1.79 1.48 2dkuA12 LYS 43 HG2 -0.30 0.06 -0.38 -0.04 1.46 0.80 2dkuA12 LYS 43 HG3 -1.24 -0.00 -0.10 -0.04 1.46 0.08 2dkuA12 LYS 43 HD2 0.17 -0.03 -0.10 -0.04 1.69 1.69 2dkuA12 LYS 43 HD3 -0.02 -0.01 -0.10 -0.04 1.68 1.51 2dkuA12 LYS 43 HE2 0.09 0.12 -0.11 -0.04 2.99 3.06 2dkuA12 LYS 43 HE3 0.16 -0.06 -0.11 -0.04 2.99 2.94 2dkuA12 GLY 44 H -0.18 0.34 0.13 -0.55 8.43 8.18 2dkuA12 GLY 44 HA2 -0.06 0.01 0.38 -0.51 4.01 3.84 2dkuA12 GLY 44 HA3 -0.07 0.11 0.39 -0.51 4.01 3.93 2dkuA12 LEU 45 H -0.06 0.10 -0.06 -0.55 8.37 7.80 2dkuA12 LEU 45 HA -0.04 -0.01 0.22 -0.75 4.35 3.77 2dkuA12 LEU 45 HB2 -0.03 0.10 -0.36 -0.04 1.64 1.31 2dkuA12 LEU 45 HB3 -0.02 0.01 0.23 -0.04 1.64 1.82 2dkuA12 LEU 45 HG -0.03 0.00 0.03 -0.04 1.64 1.61 2dkuA12 LEU 45 HD13 -0.03 -0.04 -0.04 -0.04 0.93 0.79 2dkuA12 LEU 45 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.83 2dkuA12 LEU 46 H -0.07 -0.02 -0.71 -0.55 8.37 7.02 2dkuA12 LEU 46 HA -0.03 0.13 0.84 -0.75 4.35 4.54 2dkuA12 LEU 46 HB2 -0.04 0.20 -0.15 -0.04 1.64 1.61 2dkuA12 LEU 46 HB3 -0.06 -0.03 -0.03 -0.04 1.64 1.47 2dkuA12 LEU 46 HG -0.01 -0.06 0.08 -0.04 1.64 1.61 2dkuA12 LEU 46 HD13 -0.01 0.01 0.04 -0.04 0.93 0.92 2dkuA12 LEU 46 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.79 2dkuA12 GLU 47 H -0.02 0.16 0.12 -0.55 8.60 8.32 2dkuA12 GLU 47 HA -0.01 0.16 0.77 -0.75 4.29 4.45 2dkuA12 GLU 47 HB2 -0.00 -0.04 0.09 -0.04 2.09 2.10 2dkuA12 GLU 47 HB3 0.01 -0.01 0.09 -0.04 1.99 2.03 2dkuA12 GLU 47 HG2 0.03 0.12 -0.05 -0.04 2.34 2.39 2dkuA12 GLU 47 HG3 0.02 0.08 0.08 -0.04 2.34 2.48 2dkuA12 LEU 48 H 0.01 0.56 0.25 -0.55 8.37 8.65 2dkuA12 LEU 48 HA -0.08 0.13 0.68 -0.75 4.35 4.33 2dkuA12 LEU 48 HB2 0.03 -0.04 -0.07 -0.04 1.64 1.52 2dkuA12 LEU 48 HB3 -0.31 -0.00 0.01 -0.04 1.64 1.30 2dkuA12 LEU 48 HG -0.14 -0.04 -0.27 -0.04 1.64 1.15 2dkuA12 LEU 48 HD13 -0.19 -0.02 -0.20 -0.04 0.93 0.48 2dkuA12 LEU 48 HD23 -0.60 0.02 -0.16 -0.04 0.89 0.11 2dkuA12 ARG 49 H 0.10 0.19 0.18 -0.55 8.46 8.37 2dkuA12 ARG 49 HA 0.08 0.13 0.80 -0.75 4.34 4.60 2dkuA12 ARG 49 HB2 0.05 0.03 0.02 -0.04 1.90 1.96 2dkuA12 ARG 49 HB3 0.05 0.07 -0.19 -0.04 1.80 1.69 2dkuA12 ARG 49 HG2 0.09 -0.07 0.04 -0.04 1.67 1.69 2dkuA12 ARG 49 HG3 0.06 0.04 -0.23 -0.04 1.67 1.51 2dkuA12 ARG 49 HD2 0.04 0.02 -0.06 -0.04 3.22 3.18 2dkuA12 ARG 49 HD3 0.04 0.03 -0.07 -0.04 3.22 3.19 2dkuA12 ALA 50 H 0.07 0.10 0.15 -0.55 8.40 8.17 2dkuA12 ALA 50 HA 0.04 0.32 0.60 -0.75 4.34 4.56 2dkuA12 ALA 50 HB3 0.04 -0.01 0.19 -0.04 1.41 1.59 2dkuA12 SER 51 H 0.04 0.80 0.41 -0.55 8.46 9.16 2dkuA12 SER 51 HA 0.01 0.12 0.65 -0.75 4.49 4.51 2dkuA12 SER 51 HB2 0.05 0.14 -0.27 -0.04 3.95 3.83 2dkuA12 SER 51 HB3 0.01 -0.19 0.04 -0.04 3.93 3.76 2dkuA12 GLY 52 H -0.02 0.17 0.10 -0.55 8.43 8.14 2dkuA12 GLY 52 HA2 -0.03 0.06 0.28 -0.51 4.01 3.81 2dkuA12 GLY 52 HA3 -0.04 0.02 0.30 -0.51 4.01 3.78 2dkuA12 LYS 53 H -0.09 -0.10 -0.74 -0.55 8.42 6.94 2dkuA12 LYS 53 HA -0.16 0.11 0.61 -0.75 4.32 4.13 2dkuA12 LYS 53 HB2 -0.18 -0.03 0.04 -0.04 1.87 1.65 2dkuA12 LYS 53 HB3 -0.49 -0.12 0.13 -0.04 1.79 1.27 2dkuA12 LYS 53 HG2 -0.42 -0.04 -0.04 -0.04 1.46 0.92 2dkuA12 LYS 53 HG3 -0.51 -0.02 -0.13 -0.04 1.46 0.76 2dkuA12 LYS 53 HD2 -0.13 0.08 0.03 -0.04 1.69 1.62 2dkuA12 LYS 53 HD3 -0.11 -0.07 -0.02 -0.04 1.68 1.44 2dkuA12 LYS 53 HE2 -0.08 -0.11 -0.16 -0.04 2.99 2.60 2dkuA12 LYS 53 HE3 -0.06 0.23 -0.06 -0.04 2.99 3.06 2dkuA12 HIS 54 H -0.22 0.01 0.08 -0.55 8.41 7.74 2dkuA12 HIS 54 HA -0.08 0.23 0.77 -0.75 4.63 4.80 2dkuA12 HIS 54 HB2 -0.01 0.07 0.17 -0.04 3.26 3.44 2dkuA12 HIS 54 HB3 -0.08 -0.03 -0.05 -0.04 3.20 3.00 2dkuA12 HIS 54 HD2 0.02 0.01 0.11 -0.04 6.97 7.06 2dkuA12 HIS 54 HE1 0.14 0.02 -0.10 -0.04 7.75 7.76 2dkuA12 GLN 55 H -0.06 0.62 0.13 -0.55 8.47 8.61 2dkuA12 GLN 55 HA -0.01 0.10 0.96 -0.75 4.36 4.65 2dkuA12 GLN 55 HB2 -0.03 0.07 -0.17 -0.04 2.15 1.97 2dkuA12 GLN 55 HB3 -0.05 -0.03 0.15 -0.04 2.02 2.05 2dkuA12 GLN 55 HG2 -0.02 -0.07 -0.03 -0.04 2.40 2.24 2dkuA12 GLN 55 HG3 -0.02 0.12 -0.12 -0.04 2.39 2.33 2dkuA12 GLN 55 HE21 0.00 0.18 -0.01 -0.04 6.97 7.10 2dkuA12 GLN 55 HE22 0.01 -0.07 -0.04 -0.04 7.69 7.55 2dkuA12 PRO 56 HA -0.16 0.10 0.62 -0.51 4.44 4.50 2dkuA12 PRO 56 HB2 0.17 0.09 0.06 -0.04 2.28 2.56 2dkuA12 PRO 56 HB3 -0.19 -0.05 0.05 -0.04 2.02 1.79 2dkuA12 PRO 56 HG2 0.07 0.04 0.01 -0.04 2.03 2.11 2dkuA12 PRO 56 HG3 0.08 0.01 -0.01 -0.04 2.03 2.07 2dkuA12 PRO 56 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 2dkuA12 PRO 56 HD3 -0.05 0.11 -0.33 -0.04 3.65 3.34 2dkuA12 SER 57 H 0.12 0.30 0.33 -0.55 8.46 8.67 2dkuA12 SER 57 HA 0.06 0.14 0.59 -0.75 4.49 4.52 2dkuA12 SER 57 HB2 0.05 -0.03 -0.06 -0.04 3.95 3.86 2dkuA12 SER 57 HB3 0.04 -0.08 0.13 -0.04 3.93 3.98 2dkuA12 GLN 58 H 0.05 0.25 0.18 -0.55 8.47 8.40 2dkuA12 GLN 58 HA 0.08 0.11 0.76 -0.75 4.36 4.56 2dkuA12 GLN 58 HB2 0.07 0.06 -0.17 -0.04 2.15 2.08 2dkuA12 GLN 58 HB3 0.05 -0.03 -0.01 -0.04 2.02 1.99 2dkuA12 GLN 58 HG2 0.03 -0.04 -0.22 -0.04 2.40 2.13 2dkuA12 GLN 58 HG3 0.04 -0.02 0.03 -0.04 2.39 2.40 2dkuA12 GLN 58 HE21 0.02 -0.15 -0.07 -0.04 6.97 6.73 2dkuA12 GLN 58 HE22 0.02 0.58 -0.06 -0.04 7.69 8.18 2dkuA12 GLU 59 H 0.04 0.37 0.23 -0.55 8.60 8.70 2dkuA12 GLU 59 HA 0.02 0.14 0.67 -0.75 4.29 4.37 2dkuA12 GLU 59 HB2 0.04 0.16 -0.07 -0.04 2.09 2.18 2dkuA12 GLU 59 HB3 0.02 -0.07 0.10 -0.04 1.99 2.00 2dkuA12 GLU 59 HG2 0.02 -0.04 0.10 -0.04 2.34 2.38 2dkuA12 GLU 59 HG3 0.03 0.21 -0.18 -0.04 2.34 2.36 2dkuA12 GLY 60 H 0.02 0.16 0.12 -0.55 8.43 8.19 2dkuA12 GLY 60 HA2 0.01 0.03 0.39 -0.51 4.01 3.93 2dkuA12 GLY 60 HA3 0.01 0.06 0.39 -0.51 4.01 3.96 2dkuA12 LEU 61 H -0.00 0.16 0.35 -0.55 8.37 8.33 2dkuA12 LEU 61 HA -0.03 -0.03 0.27 -0.75 4.35 3.81 2dkuA12 LEU 61 HB2 -0.02 0.10 -0.23 -0.04 1.64 1.44 2dkuA12 LEU 61 HB3 -0.05 0.13 0.27 -0.04 1.64 1.95 2dkuA12 LEU 61 HG -0.02 -0.10 -0.05 -0.04 1.64 1.43 2dkuA12 LEU 61 HD13 -0.05 0.05 0.01 -0.04 0.93 0.89 2dkuA12 LEU 61 HD23 -0.06 0.10 -0.45 -0.04 0.89 0.44 2dkuA12 THR 62 H 0.01 0.42 -0.81 -0.55 8.28 7.36 2dkuA12 THR 62 HA 0.03 0.16 0.98 -0.75 4.39 4.81 2dkuA12 THR 62 HB 0.03 -0.16 -0.14 -0.04 4.32 4.01 2dkuA12 THR 62 HG23 0.06 0.01 -0.12 -0.04 1.22 1.14 2dkuA12 LEU 63 H 0.09 0.38 0.02 -0.55 8.37 8.31 2dkuA12 LEU 63 HA 0.15 0.17 0.86 -0.75 4.35 4.77 2dkuA12 LEU 63 HB2 0.19 -0.05 -0.12 -0.04 1.64 1.61 2dkuA12 LEU 63 HB3 0.30 0.06 -0.01 -0.04 1.64 1.96 2dkuA12 LEU 63 HG 0.03 -0.10 -0.39 -0.04 1.64 1.14 2dkuA12 LEU 63 HD13 -0.02 -0.01 -0.16 -0.04 0.93 0.70 2dkuA12 LEU 63 HD23 0.09 0.03 -0.01 -0.04 0.89 0.96 2dkuA12 ARG 64 H 0.24 0.29 0.10 -0.55 8.46 8.53 2dkuA12 ARG 64 HA 0.30 0.40 0.68 -0.75 4.34 4.96 2dkuA12 ARG 64 HB2 0.07 -0.02 -0.23 -0.04 1.90 1.67 2dkuA12 ARG 64 HB3 0.11 0.05 -0.39 -0.04 1.80 1.53 2dkuA12 ARG 64 HG2 0.06 -0.06 -0.16 -0.04 1.67 1.48 2dkuA12 ARG 64 HG3 0.01 -0.01 -0.42 -0.04 1.67 1.21 2dkuA12 ARG 64 HD2 0.02 0.00 -0.20 -0.04 3.22 3.00 2dkuA12 ARG 64 HD3 0.04 0.02 -0.21 -0.04 3.22 3.03 2dkuA12 LEU 65 H -0.08 0.36 -0.04 -0.55 8.37 8.06 2dkuA12 LEU 65 HA -0.35 0.19 0.80 -0.75 4.35 4.24 2dkuA12 LEU 65 HB2 -2.38 0.01 -0.16 -0.04 1.64 -0.93 2dkuA12 LEU 65 HB3 -1.33 -0.05 0.09 -0.04 1.64 0.32 2dkuA12 LEU 65 HG -0.38 0.06 -0.37 -0.04 1.64 0.91 2dkuA12 LEU 65 HD13 -0.44 0.00 -0.28 -0.04 0.93 0.18 2dkuA12 LEU 65 HD23 -0.71 -0.02 -0.13 -0.04 0.89 -0.01 2dkuA12 THR 66 H -0.14 0.43 -0.03 -0.55 8.28 7.99 2dkuA12 THR 66 HA -0.14 -0.04 0.45 -0.75 4.39 3.91 2dkuA12 THR 66 HB -0.08 0.10 0.10 -0.04 4.32 4.40 2dkuA12 THR 66 HG23 -0.08 -0.01 -0.18 -0.04 1.22 0.91 2dkuA12 ILE 67 H -0.15 0.19 0.00 -0.55 8.25 7.74 2dkuA12 ILE 67 HA -0.09 0.45 1.04 -0.75 4.18 4.82 2dkuA12 ILE 67 HB -0.17 -0.06 0.25 -0.04 1.89 1.86 2dkuA12 ILE 67 HG12 0.17 -0.04 -0.18 -0.04 1.49 1.40 2dkuA12 ILE 67 HG13 -0.12 0.02 -0.50 -0.04 1.21 0.56 2dkuA12 ILE 67 HG23 -0.00 -0.00 -0.18 -0.04 0.93 0.70 2dkuA12 ILE 67 HD13 -0.20 -0.04 -0.04 -0.04 0.88 0.56 2dkuA12 SER 68 H -0.10 0.46 0.20 -0.55 8.46 8.48 2dkuA12 SER 68 HA -0.07 0.18 0.93 -0.75 4.49 4.78 2dkuA12 SER 68 HB2 -0.06 0.15 0.11 -0.04 3.95 4.10 2dkuA12 SER 68 HB3 -0.05 -0.04 0.15 -0.04 3.93 3.95 2dkuA12 ALA 69 H -0.05 0.33 0.14 -0.55 8.40 8.28 2dkuA12 ALA 69 HA -0.03 0.03 0.35 -0.75 4.34 3.93 2dkuA12 ALA 69 HB3 -0.04 0.06 0.05 -0.04 1.41 1.43 2dkuA12 LEU 70 H -0.04 0.09 -0.27 -0.55 8.37 7.60 2dkuA12 LEU 70 HA -0.01 0.18 0.20 -0.75 4.35 3.97 2dkuA12 LEU 70 HB2 -0.03 -0.25 -0.10 -0.04 1.64 1.22 2dkuA12 LEU 70 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.55 2dkuA12 LEU 70 HG -0.07 0.12 -0.32 -0.04 1.64 1.33 2dkuA12 LEU 70 HD13 -0.08 -0.06 -0.34 -0.04 0.93 0.41 2dkuA12 LEU 70 HD23 -0.09 0.03 -0.13 -0.04 0.89 0.66 2dkuA12 GLU 71 H 0.01 0.28 0.16 -0.55 8.60 8.50 2dkuA12 GLU 71 HA 0.00 0.05 0.49 -0.75 4.29 4.08 2dkuA12 GLU 71 HB2 0.01 -0.07 0.16 -0.04 2.09 2.15 2dkuA12 GLU 71 HB3 0.01 0.34 0.02 -0.04 1.99 2.32 2dkuA12 GLU 71 HG2 0.03 -0.04 -0.10 -0.04 2.34 2.20 2dkuA12 GLU 71 HG3 0.03 -0.25 -0.07 -0.04 2.34 2.01 2dkuA12 LYS 72 H 0.01 0.23 0.16 -0.55 8.42 8.27 2dkuA12 LYS 72 HA 0.02 0.12 0.42 -0.75 4.32 4.12 2dkuA12 LYS 72 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 2dkuA12 LYS 72 HB3 0.01 0.11 0.11 -0.04 1.79 1.99 2dkuA12 LYS 72 HG2 0.01 -0.12 0.14 -0.04 1.46 1.45 2dkuA12 LYS 72 HG3 0.01 0.07 0.07 -0.04 1.46 1.57 2dkuA12 LYS 72 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 2dkuA12 LYS 72 HD3 0.00 -0.10 -0.01 -0.04 1.68 1.53 2dkuA12 LYS 72 HE2 0.01 -0.02 0.08 -0.04 2.99 3.01 2dkuA12 LYS 72 HE3 0.01 0.29 0.08 -0.04 2.99 3.33 2dkuA12 ALA 73 H 0.03 -0.02 -0.33 -0.55 8.40 7.53 2dkuA12 ALA 73 HA 0.04 0.19 0.50 -0.75 4.34 4.31 2dkuA12 ALA 73 HB3 0.03 0.01 -0.01 -0.04 1.41 1.39 2dkuA12 ASP 74 H 0.05 -0.04 -0.29 -0.55 8.40 7.58 2dkuA12 ASP 74 HA 0.15 0.05 0.22 -0.75 4.63 4.28 2dkuA12 ASP 74 HB2 0.06 -0.17 0.15 -0.04 2.71 2.71 2dkuA12 ASP 74 HB3 0.06 0.03 -0.03 -0.04 2.70 2.73 2dkuA12 SER 75 H 0.07 0.13 -0.61 -0.55 8.46 7.51 2dkuA12 SER 75 HA 0.11 -0.07 0.29 -0.75 4.49 4.07 2dkuA12 SER 75 HB2 0.06 0.11 0.20 -0.04 3.95 4.28 2dkuA12 SER 75 HB3 0.06 0.08 0.17 -0.04 3.93 4.20 2dkuA12 ASP 76 H 0.27 0.08 0.45 -0.55 8.40 8.64 2dkuA12 ASP 76 HA 0.11 0.11 0.66 -0.75 4.63 4.75 2dkuA12 ASP 76 HB2 0.19 0.19 -0.05 -0.04 2.71 3.00 2dkuA12 ASP 76 HB3 0.04 -0.22 0.14 -0.04 2.70 2.63 2dkuA12 THR 77 H 0.06 0.14 0.21 -0.55 8.28 8.15 2dkuA12 THR 77 HA 0.13 0.33 1.05 -0.75 4.39 5.15 2dkuA12 THR 77 HB 0.01 -0.05 0.22 -0.04 4.32 4.46 2dkuA12 THR 77 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.06 2dkuA12 TYR 78 H 0.21 0.48 0.36 -0.55 8.29 8.79 2dkuA12 TYR 78 HA 0.01 0.30 0.98 -0.75 4.56 5.09 2dkuA12 TYR 78 HB2 -0.57 -0.02 0.10 -0.04 3.06 2.53 2dkuA12 TYR 78 HB3 0.08 -0.02 -0.03 -0.04 2.98 2.97 2dkuA12 TYR 78 HD2 0.18 -0.02 -0.19 -0.04 7.15 7.09 2dkuA12 TYR 78 HE2 0.19 0.09 -0.07 -0.04 6.85 7.01 2dkuA12 THR 79 H 0.05 0.67 0.42 -0.55 8.28 8.87 2dkuA12 THR 79 HA -0.14 0.39 1.08 -0.75 4.39 4.96 2dkuA12 THR 79 HB -0.07 -0.05 0.17 -0.04 4.32 4.32 2dkuA12 THR 79 HG23 -0.16 0.01 -0.22 -0.04 1.22 0.82 2dkuA12 CYS 80 H -0.37 0.30 0.04 -0.55 8.50 7.93 2dkuA12 CYS 80 HA -1.08 0.13 0.80 -0.75 4.58 3.67 2dkuA12 CYS 80 HB2 -1.86 0.03 -0.10 -0.04 2.97 0.99 2dkuA12 CYS 80 HB3 -0.63 -0.09 0.11 -0.04 2.97 2.32 2dkuA12 ASP 81 H -0.37 0.42 0.02 -0.55 8.40 7.92 2dkuA12 ASP 81 HA -0.10 0.23 0.95 -0.75 4.63 4.95 2dkuA12 ASP 81 HB2 -0.10 0.00 0.00 -0.04 2.71 2.57 2dkuA12 ASP 81 HB3 -0.10 0.37 0.19 -0.04 2.70 3.12 2dkuA12 ILE 82 H 0.05 0.39 0.34 -0.55 8.25 8.48 2dkuA12 ILE 82 HA -0.03 0.35 1.12 -0.75 4.18 4.87 2dkuA12 ILE 82 HB -0.06 -0.00 0.21 -0.04 1.89 2.00 2dkuA12 ILE 82 HG12 0.24 0.22 0.09 -0.04 1.49 2.00 2dkuA12 ILE 82 HG13 0.03 -0.37 -0.01 -0.04 1.21 0.82 2dkuA12 ILE 82 HG23 -0.08 0.01 -0.24 -0.04 0.93 0.58 2dkuA12 ILE 82 HD13 -0.28 0.01 -0.04 -0.04 0.88 0.54 2dkuA12 GLY 83 H 0.01 0.06 0.10 -0.55 8.43 8.04 2dkuA12 GLY 83 HA2 -0.00 0.06 0.31 -0.51 4.01 3.87 2dkuA12 GLY 83 HA3 -0.00 0.25 0.91 -0.51 4.01 4.66 2dkuA12 GLN 84 H 0.02 -0.02 -0.06 -0.55 8.47 7.86 2dkuA12 GLN 84 HA 0.01 0.27 0.97 -0.75 4.36 4.86 2dkuA12 GLN 84 HB2 0.02 -0.06 0.06 -0.04 2.15 2.13 2dkuA12 GLN 84 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 2dkuA12 GLN 84 HG2 -0.00 -0.00 -0.16 -0.04 2.40 2.19 2dkuA12 GLN 84 HG3 -0.00 -0.13 0.05 -0.04 2.39 2.26 2dkuA12 GLN 84 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.85 2dkuA12 GLN 84 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65 2dkuA12 ALA 85 H 0.12 -0.08 0.15 -0.55 8.40 8.03 2dkuA12 ALA 85 HA 0.06 0.30 0.91 -0.75 4.34 4.85 2dkuA12 ALA 85 HB3 0.31 0.04 -0.04 -0.04 1.41 1.68 2dkuA12 GLN 86 H -0.14 0.27 0.16 -0.55 8.47 8.22 2dkuA12 GLN 86 HA -0.36 0.35 0.80 -0.75 4.36 4.39 2dkuA12 GLN 86 HB2 -0.16 0.02 -0.05 -0.04 2.15 1.92 2dkuA12 GLN 86 HB3 -0.20 0.02 -0.18 -0.04 2.02 1.62 2dkuA12 GLN 86 HG2 -0.08 0.05 -0.18 -0.04 2.40 2.14 2dkuA12 GLN 86 HG3 -0.07 -0.01 -0.21 -0.04 2.39 2.05 2dkuA12 GLN 86 HE21 -0.01 -0.09 -0.43 -0.04 6.97 6.40 2dkuA12 GLN 86 HE22 -0.00 0.29 -0.56 -0.04 7.69 7.37 2dkuA12 SER 87 H -0.69 0.39 0.22 -0.55 8.46 7.84 2dkuA12 SER 87 HA -0.42 0.22 0.89 -0.75 4.49 4.43 2dkuA12 SER 87 HB2 -0.57 0.04 0.15 -0.04 3.95 3.52 2dkuA12 SER 87 HB3 -0.28 -0.06 0.20 -0.04 3.93 3.75 2dkuA12 ARG 88 H -0.19 0.21 0.26 -0.55 8.46 8.19 2dkuA12 ARG 88 HA -0.15 0.45 0.89 -0.75 4.34 4.77 2dkuA12 ARG 88 HB2 -0.09 -0.03 -0.01 -0.04 1.90 1.73 2dkuA12 ARG 88 HB3 -0.08 -0.01 -0.00 -0.04 1.80 1.68 2dkuA12 ARG 88 HG2 -0.12 0.11 -0.04 -0.04 1.67 1.59 2dkuA12 ARG 88 HG3 -0.14 -0.06 -0.57 -0.04 1.67 0.86 2dkuA12 ARG 88 HD2 -0.06 -0.02 -0.08 -0.04 3.22 3.02 2dkuA12 ARG 88 HD3 -0.07 -0.00 -0.10 -0.04 3.22 3.00 2dkuA12 ALA 89 H -0.15 0.46 0.27 -0.55 8.40 8.43 2dkuA12 ALA 89 HA -0.03 0.11 0.54 -0.75 4.34 4.20 2dkuA12 ALA 89 HB3 -0.19 0.01 -0.26 -0.04 1.41 0.93 2dkuA12 GLN 90 H 0.07 0.14 0.12 -0.55 8.47 8.25 2dkuA12 GLN 90 HA 0.12 0.27 0.98 -0.75 4.36 4.97 2dkuA12 GLN 90 HB2 0.06 -0.04 0.12 -0.04 2.15 2.25 2dkuA12 GLN 90 HB3 0.07 0.10 -0.03 -0.04 2.02 2.12 2dkuA12 GLN 90 HG2 0.04 0.04 -0.10 -0.04 2.40 2.34 2dkuA12 GLN 90 HG3 0.03 -0.09 -0.12 -0.04 2.39 2.17 2dkuA12 GLN 90 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 2dkuA12 GLN 90 HE22 0.02 0.02 -0.03 -0.04 7.69 7.65 2dkuA12 LEU 91 H 0.20 0.47 0.32 -0.55 8.37 8.80 2dkuA12 LEU 91 HA 0.10 0.17 0.97 -0.75 4.35 4.83 2dkuA12 LEU 91 HB2 0.14 0.00 0.01 -0.04 1.64 1.74 2dkuA12 LEU 91 HB3 0.16 -0.05 0.17 -0.04 1.64 1.87 2dkuA12 LEU 91 HG 0.00 -0.01 -0.44 -0.04 1.64 1.15 2dkuA12 LEU 91 HD13 -0.19 -0.00 -0.13 -0.04 0.93 0.57 2dkuA12 LEU 91 HD23 -0.04 -0.00 -0.28 -0.04 0.89 0.53 2dkuA12 LEU 92 H 0.01 0.73 0.38 -0.55 8.37 8.95 2dkuA12 LEU 92 HA 0.03 0.17 0.98 -0.75 4.35 4.78 2dkuA12 LEU 92 HB2 0.03 0.04 -0.07 -0.04 1.64 1.60 2dkuA12 LEU 92 HB3 0.02 0.06 0.18 -0.04 1.64 1.85 2dkuA12 LEU 92 HG 0.01 -0.12 -0.29 -0.04 1.64 1.19 2dkuA12 LEU 92 HD13 0.02 0.02 -0.14 -0.04 0.93 0.79 2dkuA12 LEU 92 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 2dkuA12 VAL 93 H 0.02 0.26 0.07 -0.55 8.24 8.04 2dkuA12 VAL 93 HA -0.01 0.36 0.86 -0.75 4.13 4.59 2dkuA12 VAL 93 HB 0.01 0.08 0.13 -0.04 2.12 2.31 2dkuA12 VAL 93 HG13 -0.00 -0.08 -0.34 -0.04 0.97 0.51 2dkuA12 VAL 93 HG23 0.01 -0.03 -0.20 -0.04 0.95 0.70 2dkuA12 GLN 94 H -0.01 0.50 0.08 -0.55 8.47 8.49 2dkuA12 GLN 94 HA 0.00 0.09 0.35 -0.75 4.36 4.05 2dkuA12 GLN 94 HB2 -0.01 -0.17 -0.05 -0.04 2.15 1.88 2dkuA12 GLN 94 HB3 -0.00 0.10 -0.07 -0.04 2.02 2.01 2dkuA12 GLN 94 HG2 -0.00 0.01 -0.09 -0.04 2.40 2.28 2dkuA12 GLN 94 HG3 -0.01 0.01 -0.14 -0.04 2.39 2.21 2dkuA12 GLN 94 HE21 0.00 -0.01 -0.07 -0.04 6.97 6.85 2dkuA12 GLN 94 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.61 2dkuA12 GLY 95 H -0.01 0.00 -0.05 -0.55 8.43 7.83 2dkuA12 GLY 95 HA2 -0.00 -0.20 0.33 -0.51 4.01 3.63 2dkuA12 GLY 95 HA3 -0.00 0.33 0.75 -0.51 4.01 4.57 2dkuA12 ARG 96 H -0.01 0.07 0.09 -0.55 8.46 8.06 2dkuA12 ARG 96 HA -0.01 0.02 0.35 -0.75 4.34 3.94 2dkuA12 ARG 96 HB2 -0.01 0.12 0.08 -0.04 1.90 2.05 2dkuA12 ARG 96 HB3 -0.01 -0.06 0.12 -0.04 1.80 1.81 2dkuA12 ARG 96 HG2 -0.01 0.04 -0.31 -0.04 1.67 1.35 2dkuA12 ARG 96 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.60 2dkuA12 ARG 96 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.20 2dkuA12 ARG 96 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2dkuA12 ARG 97 H -0.00 0.10 -0.15 -0.55 8.46 7.86 2dkuA12 ARG 97 HA -0.00 0.18 0.69 -0.75 4.34 4.45 2dkuA12 ARG 97 HB2 -0.00 0.06 -0.18 -0.04 1.90 1.73 2dkuA12 ARG 97 HB3 -0.00 -0.05 -0.07 -0.04 1.80 1.63 2dkuA12 ARG 97 HG2 -0.00 0.10 -0.17 -0.04 1.67 1.56 2dkuA12 ARG 97 HG3 -0.00 0.02 0.06 -0.04 1.67 1.71 2dkuA12 ARG 97 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 2dkuA12 ARG 97 HD3 -0.00 -0.03 -0.07 -0.04 3.22 3.08 2dkuA12 SER 98 H -0.00 0.21 0.13 -0.55 8.46 8.26 2dkuA12 SER 98 HA -0.00 0.16 0.96 -0.75 4.49 4.85 2dkuA12 SER 98 HB2 -0.00 0.03 -0.07 -0.04 3.95 3.88 2dkuA12 SER 98 HB3 -0.00 -0.00 0.05 -0.04 3.93 3.94 2dkuA12 GLY 99 H -0.00 0.19 0.15 -0.55 8.43 8.23 2dkuA12 GLY 99 HA2 -0.00 0.22 0.88 -0.51 4.01 4.60 2dkuA12 GLY 99 HA3 -0.00 0.04 0.23 -0.51 4.01 3.76 2dkuA12 PRO 100 HA 0.00 -0.02 0.48 -0.51 4.44 4.39 2dkuA12 PRO 100 HB2 0.00 0.11 -0.07 -0.04 2.28 2.28 2dkuA12 PRO 100 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2dkuA12 PRO 100 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 2dkuA12 PRO 100 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 2dkuA12 PRO 100 HD2 -0.00 0.10 0.22 -0.04 3.68 3.96 2dkuA12 PRO 100 HD3 -0.00 0.15 0.17 -0.04 3.65 3.93 2dkuA12 SER 101 H 0.00 0.03 0.23 -0.55 8.46 8.18 2dkuA12 SER 101 HA 0.00 0.23 0.84 -0.75 4.49 4.80 2dkuA12 SER 101 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 2dkuA12 SER 101 HB3 0.00 0.06 0.02 -0.04 3.93 3.98 2dkuA12 SER 102 H 0.00 -0.03 0.14 -0.55 8.46 8.02 2dkuA12 SER 102 HA 0.00 0.07 0.61 -0.75 4.49 4.42 2dkuA12 SER 102 HB2 0.00 -0.03 0.18 -0.04 3.95 4.06 2dkuA12 SER 102 HB3 0.00 0.05 -0.02 -0.04 3.93 3.93 2dkuA12 GLY 103 H 0.00 0.14 0.10 -0.55 8.43 8.12 2dkuA12 GLY 103 HA2 0.00 0.25 0.71 -0.51 4.01 4.46 2dkuA12 GLY 103 HA3 0.00 0.08 0.12 -0.51 4.01 3.70