============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 6 0.900 16.626 -1.000 -1.517 -99.200 -91.000 TYR 7 0.840 15.128 -8.257 0.794 -99.200 -91.000 HIS 15 0.900 24.459 -23.274 0.628 -99.200 -91.000 PHE 18 1.000 19.884 -9.526 7.739 -99.200 -91.000 PHE 38 1.000 5.883 -13.305 1.751 -99.200 -91.000 PHE 59 1.000 15.749 -19.517 3.938 -99.200 -91.000 HIS 79 0.900 17.000 -7.227 -11.871 -99.200 -91.000 PHE 91 1.000 4.344 -8.181 -1.357 -99.200 -91.000 HIS 92 0.900 10.336 -5.120 -9.124 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wuzA11 GLY 1 HA2 0.03 -0.07 0.14 -0.51 4.01 3.60 1wuzA11 GLY 1 HA3 0.02 -0.02 0.22 -0.51 4.01 3.71 1wuzA11 ASN 2 H 0.04 0.23 -0.00 -0.55 8.53 8.26 1wuzA11 ASN 2 HA -0.00 0.14 0.94 -0.75 4.76 5.09 1wuzA11 ASN 2 HB2 -0.06 -0.03 0.28 -0.04 2.88 3.03 1wuzA11 ASN 2 HB3 -0.06 0.07 0.16 -0.04 2.79 2.92 1wuzA11 ASN 2 HD21 -0.03 0.05 -0.04 -0.04 7.03 6.98 1wuzA11 ASN 2 HD22 -0.01 -0.12 -0.08 -0.04 7.74 7.48 1wuzA11 SER 3 H 0.04 0.09 -0.03 -0.55 8.46 8.02 1wuzA11 SER 3 HA 0.21 0.23 1.00 -0.75 4.49 5.17 1wuzA11 SER 3 HB2 0.08 -0.01 0.03 -0.04 3.95 4.01 1wuzA11 SER 3 HB3 0.13 -0.02 0.13 -0.04 3.93 4.12 1wuzA11 GLN 4 H 0.03 0.01 0.11 -0.55 8.47 8.06 1wuzA11 GLN 4 HA 0.02 0.14 0.84 -0.75 4.36 4.61 1wuzA11 GLN 4 HB2 -0.02 0.02 0.02 -0.04 2.15 2.13 1wuzA11 GLN 4 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 1wuzA11 GLN 4 HG2 0.00 -0.01 0.10 -0.04 2.40 2.45 1wuzA11 GLN 4 HG3 -0.01 0.02 0.25 -0.04 2.39 2.61 1wuzA11 GLN 4 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 1wuzA11 GLN 4 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1wuzA11 ILE 5 H -0.02 0.59 0.24 -0.55 8.25 8.51 1wuzA11 ILE 5 HA -0.26 0.15 0.88 -0.75 4.18 4.20 1wuzA11 ILE 5 HB -0.07 0.01 -0.06 -0.04 1.89 1.74 1wuzA11 ILE 5 HG12 -0.01 -0.08 -0.73 -0.04 1.49 0.63 1wuzA11 ILE 5 HG13 -0.04 0.01 -0.35 -0.04 1.21 0.80 1wuzA11 ILE 5 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 1wuzA11 ILE 5 HD13 -0.07 0.06 -0.25 -0.04 0.88 0.58 1wuzA11 HIS 6 H -0.54 0.26 0.17 -0.55 8.41 7.76 1wuzA11 HIS 6 HA -0.39 0.00 0.94 -0.75 4.63 4.42 1wuzA11 HIS 6 HB2 -0.08 0.12 0.15 -0.04 3.26 3.40 1wuzA11 HIS 6 HB3 -0.11 -0.04 -0.02 -0.04 3.20 2.99 1wuzA11 HIS 6 HD2 0.01 -0.01 -0.16 -0.04 6.97 6.76 1wuzA11 HIS 6 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.65 1wuzA11 TYR 7 H -0.12 0.40 0.22 -0.55 8.29 8.23 1wuzA11 TYR 7 HA 0.02 0.21 0.92 -0.75 4.56 4.95 1wuzA11 TYR 7 HB2 -0.03 -0.07 -0.22 -0.04 3.06 2.69 1wuzA11 TYR 7 HB3 -0.09 0.15 -0.49 -0.04 2.98 2.50 1wuzA11 TYR 7 HD2 -0.00 0.11 -0.37 -0.04 7.15 6.85 1wuzA11 TYR 7 HE2 0.01 0.01 -0.27 -0.04 6.85 6.57 1wuzA11 SER 8 H 0.01 0.42 0.19 -0.55 8.46 8.53 1wuzA11 SER 8 HA -0.00 0.17 1.02 -0.75 4.49 4.92 1wuzA11 SER 8 HB2 -0.05 0.01 0.21 -0.04 3.95 4.09 1wuzA11 SER 8 HB3 -0.02 -0.00 0.02 -0.04 3.93 3.88 1wuzA11 ILE 9 H -0.02 0.43 0.12 -0.55 8.25 8.23 1wuzA11 ILE 9 HA -0.09 0.32 1.03 -0.75 4.18 4.68 1wuzA11 ILE 9 HB -0.04 -0.07 -0.10 -0.04 1.89 1.63 1wuzA11 ILE 9 HG12 -0.02 -0.01 -0.48 -0.04 1.49 0.93 1wuzA11 ILE 9 HG13 -0.03 0.08 -0.10 -0.04 1.21 1.12 1wuzA11 ILE 9 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.74 1wuzA11 ILE 9 HD13 -0.01 -0.03 -0.16 -0.04 0.88 0.64 1wuzA11 PRO 10 HA -0.02 -0.04 0.71 -0.51 4.44 4.58 1wuzA11 PRO 10 HB2 -0.01 0.10 0.08 -0.04 2.28 2.41 1wuzA11 PRO 10 HB3 -0.01 0.01 0.17 -0.04 2.02 2.15 1wuzA11 PRO 10 HG2 -0.01 -0.03 0.13 -0.04 2.03 2.08 1wuzA11 PRO 10 HG3 -0.01 0.03 0.13 -0.04 2.03 2.14 1wuzA11 PRO 10 HD2 -0.05 0.11 0.30 -0.04 3.68 3.99 1wuzA11 PRO 10 HD3 -0.06 0.25 0.20 -0.04 3.65 4.00 1wuzA11 GLU 11 H -0.01 0.19 0.17 -0.55 8.60 8.39 1wuzA11 GLU 11 HA -0.02 0.08 0.32 -0.75 4.29 3.92 1wuzA11 GLU 11 HB2 -0.01 0.05 0.04 -0.04 2.09 2.13 1wuzA11 GLU 11 HB3 -0.01 -0.13 0.05 -0.04 1.99 1.86 1wuzA11 GLU 11 HG2 -0.02 0.06 0.06 -0.04 2.34 2.40 1wuzA11 GLU 11 HG3 -0.01 -0.01 -0.08 -0.04 2.34 2.19 1wuzA11 GLU 12 H -0.02 0.34 -0.38 -0.55 8.60 7.99 1wuzA11 GLU 12 HA -0.03 -0.16 0.19 -0.75 4.29 3.53 1wuzA11 GLU 12 HB2 -0.01 -0.13 -0.20 -0.04 2.09 1.71 1wuzA11 GLU 12 HB3 -0.01 0.28 0.13 -0.04 1.99 2.35 1wuzA11 GLU 12 HG2 -0.01 0.06 0.12 -0.04 2.34 2.47 1wuzA11 GLU 12 HG3 -0.02 -0.08 0.12 -0.04 2.34 2.33 1wuzA11 ALA 13 H -0.03 0.02 -0.42 -0.55 8.40 7.43 1wuzA11 ALA 13 HA -0.01 0.05 0.40 -0.75 4.34 4.02 1wuzA11 ALA 13 HB3 -0.02 0.04 0.02 -0.04 1.41 1.41 1wuzA11 LYS 14 H -0.02 0.15 0.25 -0.55 8.42 8.25 1wuzA11 LYS 14 HA -0.15 0.03 0.40 -0.75 4.32 3.85 1wuzA11 LYS 14 HB2 0.01 -0.00 0.10 -0.04 1.87 1.94 1wuzA11 LYS 14 HB3 0.02 0.07 0.02 -0.04 1.79 1.85 1wuzA11 LYS 14 HG2 0.01 0.01 0.05 -0.04 1.46 1.50 1wuzA11 LYS 14 HG3 -0.03 -0.04 0.07 -0.04 1.46 1.42 1wuzA11 LYS 14 HD2 -0.02 0.19 0.19 -0.04 1.69 2.01 1wuzA11 LYS 14 HD3 0.00 -0.02 0.08 -0.04 1.68 1.70 1wuzA11 LYS 14 HE2 -0.02 -0.08 0.03 -0.04 2.99 2.88 1wuzA11 LYS 14 HE3 -0.01 0.02 0.07 -0.04 2.99 3.04 1wuzA11 HIS 15 H -0.15 0.09 0.13 -0.55 8.41 7.94 1wuzA11 HIS 15 HA 0.08 0.08 0.37 -0.75 4.63 4.40 1wuzA11 HIS 15 HB2 0.03 -0.02 0.16 -0.04 3.26 3.39 1wuzA11 HIS 15 HB3 0.05 0.08 0.04 -0.04 3.20 3.32 1wuzA11 HIS 15 HD2 0.06 -0.03 -0.08 -0.04 6.97 6.88 1wuzA11 HIS 15 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.69 1wuzA11 GLY 16 H 0.20 0.30 0.33 -0.55 8.43 8.72 1wuzA11 GLY 16 HA2 0.18 -0.03 0.32 -0.51 4.01 3.98 1wuzA11 GLY 16 HA3 0.09 0.18 0.82 -0.51 4.01 4.59 1wuzA11 THR 17 H 0.10 0.28 0.13 -0.55 8.28 8.25 1wuzA11 THR 17 HA 0.10 0.07 0.51 -0.75 4.39 4.31 1wuzA11 THR 17 HB 0.04 -0.05 0.03 -0.04 4.32 4.30 1wuzA11 THR 17 HG23 0.03 0.02 -0.02 -0.04 1.22 1.22 1wuzA11 PHE 18 H 0.20 0.11 0.20 -0.55 8.34 8.30 1wuzA11 PHE 18 HA 0.02 0.17 0.58 -0.75 4.62 4.64 1wuzA11 PHE 18 HB2 0.01 0.01 0.11 -0.04 3.15 3.25 1wuzA11 PHE 18 HB3 0.01 0.02 0.19 -0.04 3.06 3.23 1wuzA11 PHE 18 HD2 -0.02 -0.00 0.03 -0.04 7.28 7.25 1wuzA11 PHE 18 HE2 -0.05 -0.13 -0.02 -0.04 7.38 7.14 1wuzA11 PHE 18 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.22 1wuzA11 VAL 19 H 0.00 0.24 0.22 -0.55 8.24 8.15 1wuzA11 VAL 19 HA -0.31 0.30 0.77 -0.75 4.13 4.14 1wuzA11 VAL 19 HB -0.13 -0.10 -0.04 -0.04 2.12 1.81 1wuzA11 VAL 19 HG13 0.09 -0.01 -0.29 -0.04 0.97 0.72 1wuzA11 VAL 19 HG23 -0.02 0.01 -0.38 -0.04 0.95 0.51 1wuzA11 GLY 20 H -0.26 0.03 0.07 -0.55 8.43 7.73 1wuzA11 GLY 20 HA2 -0.11 0.06 0.39 -0.51 4.01 3.84 1wuzA11 GLY 20 HA3 -0.35 0.14 0.38 -0.51 4.01 3.67 1wuzA11 ARG 21 H 0.24 0.21 0.12 -0.55 8.46 8.47 1wuzA11 ARG 21 HA -0.04 -0.01 0.54 -0.75 4.34 4.07 1wuzA11 ARG 21 HB2 0.01 0.05 0.20 -0.04 1.90 2.12 1wuzA11 ARG 21 HB3 -0.03 -0.05 0.16 -0.04 1.80 1.83 1wuzA11 ARG 21 HG2 -0.06 0.10 0.09 -0.04 1.67 1.76 1wuzA11 ARG 21 HG3 0.06 -0.09 0.16 -0.04 1.67 1.76 1wuzA11 ARG 21 HD2 0.04 0.02 0.07 -0.04 3.22 3.31 1wuzA11 ARG 21 HD3 -0.02 0.01 0.06 -0.04 3.22 3.23 1wuzA11 ILE 22 H -0.17 0.09 0.26 -0.55 8.25 7.89 1wuzA11 ILE 22 HA 0.09 0.15 0.34 -0.75 4.18 4.01 1wuzA11 ILE 22 HB 0.03 0.03 0.00 -0.04 1.89 1.91 1wuzA11 ILE 22 HG12 0.25 0.02 -0.34 -0.04 1.49 1.38 1wuzA11 ILE 22 HG13 0.29 0.06 -0.08 -0.04 1.21 1.44 1wuzA11 ILE 22 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1wuzA11 ILE 22 HD13 0.41 -0.00 -0.14 -0.04 0.88 1.10 1wuzA11 ALA 23 H -0.09 0.17 -0.04 -0.55 8.40 7.88 1wuzA11 ALA 23 HA -0.13 0.15 0.42 -0.75 4.34 4.03 1wuzA11 ALA 23 HB3 -0.16 0.04 0.03 -0.04 1.41 1.29 1wuzA11 GLN 24 H -0.06 0.08 -0.13 -0.55 8.47 7.81 1wuzA11 GLN 24 HA -0.04 0.08 0.35 -0.75 4.36 3.99 1wuzA11 GLN 24 HB2 -0.03 -0.04 0.12 -0.04 2.15 2.16 1wuzA11 GLN 24 HB3 -0.01 0.07 0.01 -0.04 2.02 2.05 1wuzA11 GLN 24 HG2 -0.01 -0.01 0.00 -0.04 2.40 2.34 1wuzA11 GLN 24 HG3 -0.02 0.06 0.03 -0.04 2.39 2.42 1wuzA11 GLN 24 HE21 -0.04 -0.03 0.04 -0.04 6.97 6.90 1wuzA11 GLN 24 HE22 -0.04 0.01 0.01 -0.04 7.69 7.63 1wuzA11 ASP 25 H -0.00 0.29 -0.47 -0.55 8.40 7.66 1wuzA11 ASP 25 HA -0.00 0.07 0.45 -0.75 4.63 4.39 1wuzA11 ASP 25 HB2 0.12 0.06 0.01 -0.04 2.71 2.86 1wuzA11 ASP 25 HB3 0.04 -0.02 -0.00 -0.04 2.70 2.67 1wuzA11 LEU 26 H -0.05 0.15 -0.40 -0.55 8.37 7.53 1wuzA11 LEU 26 HA -0.16 0.07 0.42 -0.75 4.35 3.93 1wuzA11 LEU 26 HB2 -0.12 0.04 0.26 -0.04 1.64 1.77 1wuzA11 LEU 26 HB3 -0.24 -0.06 -0.12 -0.04 1.64 1.18 1wuzA11 LEU 26 HG -0.92 0.07 -0.02 -0.04 1.64 0.73 1wuzA11 LEU 26 HD13 -0.06 -0.04 -0.11 -0.04 0.93 0.68 1wuzA11 LEU 26 HD23 -0.19 -0.05 -0.14 -0.04 0.89 0.47 1wuzA11 GLY 27 H -0.06 0.52 -0.10 -0.55 8.43 8.24 1wuzA11 GLY 27 HA2 -0.03 -0.00 0.23 -0.51 4.01 3.69 1wuzA11 GLY 27 HA3 -0.04 0.15 0.64 -0.51 4.01 4.26 1wuzA11 LEU 28 H -0.06 0.23 0.06 -0.55 8.37 8.06 1wuzA11 LEU 28 HA -0.01 0.20 0.83 -0.75 4.35 4.61 1wuzA11 LEU 28 HB2 -0.03 0.00 -0.17 -0.04 1.64 1.41 1wuzA11 LEU 28 HB3 0.03 0.04 -0.01 -0.04 1.64 1.65 1wuzA11 LEU 28 HG -0.09 -0.08 -0.21 -0.04 1.64 1.23 1wuzA11 LEU 28 HD13 0.07 0.00 -0.15 -0.04 0.93 0.82 1wuzA11 LEU 28 HD23 -0.05 0.08 -0.57 -0.04 0.89 0.31 1wuzA11 GLU 29 H -0.00 0.18 0.08 -0.55 8.60 8.30 1wuzA11 GLU 29 HA -0.02 0.11 0.43 -0.75 4.29 4.05 1wuzA11 GLU 29 HB2 -0.00 0.11 0.12 -0.04 2.09 2.28 1wuzA11 GLU 29 HB3 -0.01 -0.16 -0.06 -0.04 1.99 1.72 1wuzA11 GLU 29 HG2 -0.01 -0.11 0.09 -0.04 2.34 2.27 1wuzA11 GLU 29 HG3 -0.01 0.09 0.02 -0.04 2.34 2.40 1wuzA11 LEU 30 H -0.03 0.19 0.17 -0.55 8.37 8.16 1wuzA11 LEU 30 HA -0.08 0.12 0.44 -0.75 4.35 4.09 1wuzA11 LEU 30 HB2 -0.04 0.04 0.13 -0.04 1.64 1.72 1wuzA11 LEU 30 HB3 -0.03 0.01 0.06 -0.04 1.64 1.64 1wuzA11 LEU 30 HG -0.04 0.06 -0.08 -0.04 1.64 1.53 1wuzA11 LEU 30 HD13 -0.04 0.03 -0.10 -0.04 0.93 0.79 1wuzA11 LEU 30 HD23 -0.07 -0.02 -0.17 -0.04 0.89 0.59 1wuzA11 THR 31 H -0.02 0.10 -0.06 -0.55 8.28 7.76 1wuzA11 THR 31 HA -0.01 0.17 0.58 -0.75 4.39 4.37 1wuzA11 THR 31 HB -0.00 0.06 0.13 -0.04 4.32 4.47 1wuzA11 THR 31 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 1wuzA11 GLU 32 H -0.01 0.14 -0.92 -0.55 8.60 7.26 1wuzA11 GLU 32 HA 0.02 0.20 0.67 -0.75 4.29 4.43 1wuzA11 GLU 32 HB2 0.00 0.01 0.03 -0.04 2.09 2.10 1wuzA11 GLU 32 HB3 0.03 0.10 -0.00 -0.04 1.99 2.08 1wuzA11 GLU 32 HG2 0.02 0.08 -0.01 -0.04 2.34 2.39 1wuzA11 GLU 32 HG3 0.01 -0.11 -0.10 -0.04 2.34 2.10 1wuzA11 LEU 33 H -0.02 0.20 -0.27 -0.55 8.37 7.74 1wuzA11 LEU 33 HA 0.10 0.14 0.37 -0.75 4.35 4.21 1wuzA11 LEU 33 HB2 -0.06 0.04 0.09 -0.04 1.64 1.67 1wuzA11 LEU 33 HB3 -0.11 -0.04 -0.01 -0.04 1.64 1.45 1wuzA11 LEU 33 HG -0.13 0.16 0.03 -0.04 1.64 1.65 1wuzA11 LEU 33 HD13 -0.19 0.01 0.07 -0.04 0.93 0.78 1wuzA11 LEU 33 HD23 -0.75 -0.01 -0.09 -0.04 0.89 -0.01 1wuzA11 VAL 34 H 0.02 0.10 -0.27 -0.55 8.24 7.54 1wuzA11 VAL 34 HA 0.06 0.03 0.37 -0.75 4.13 3.82 1wuzA11 VAL 34 HB 0.02 0.10 0.07 -0.04 2.12 2.27 1wuzA11 VAL 34 HG13 0.03 0.00 -0.14 -0.04 0.97 0.81 1wuzA11 VAL 34 HG23 0.02 -0.01 0.04 -0.04 0.95 0.96 1wuzA11 PRO 35 HA 0.03 0.04 0.43 -0.51 4.44 4.44 1wuzA11 PRO 35 HB2 0.03 0.07 0.02 -0.04 2.28 2.36 1wuzA11 PRO 35 HB3 0.03 -0.05 0.10 -0.04 2.02 2.06 1wuzA11 PRO 35 HG2 0.04 0.28 0.04 -0.04 2.03 2.35 1wuzA11 PRO 35 HG3 0.02 0.00 0.09 -0.04 2.03 2.11 1wuzA11 PRO 35 HD2 0.03 -0.19 -0.66 -0.04 3.68 2.83 1wuzA11 PRO 35 HD3 0.03 0.11 0.07 -0.04 3.65 3.81 1wuzA11 ARG 36 H 0.08 0.09 -0.75 -0.55 8.46 7.33 1wuzA11 ARG 36 HA 0.07 0.46 0.74 -0.75 4.34 4.86 1wuzA11 ARG 36 HB2 0.15 -0.01 0.18 -0.04 1.90 2.18 1wuzA11 ARG 36 HB3 0.22 -0.15 -0.02 -0.04 1.80 1.82 1wuzA11 ARG 36 HG2 0.14 -0.21 -0.04 -0.04 1.67 1.51 1wuzA11 ARG 36 HG3 0.12 0.14 0.16 -0.04 1.67 2.04 1wuzA11 ARG 36 HD2 0.06 0.21 -0.02 -0.04 3.22 3.43 1wuzA11 ARG 36 HD3 0.07 -0.02 -0.11 -0.04 3.22 3.12 1wuzA11 LEU 37 H 0.08 0.22 -0.48 -0.55 8.37 7.64 1wuzA11 LEU 37 HA 0.07 0.01 0.36 -0.75 4.35 4.03 1wuzA11 LEU 37 HB2 0.03 0.28 -0.20 -0.04 1.64 1.70 1wuzA11 LEU 37 HB3 0.02 -0.11 0.23 -0.04 1.64 1.74 1wuzA11 LEU 37 HG 0.02 -0.09 -0.01 -0.04 1.64 1.52 1wuzA11 LEU 37 HD13 0.03 -0.02 0.04 -0.04 0.93 0.93 1wuzA11 LEU 37 HD23 0.03 0.08 -0.03 -0.04 0.89 0.93 1wuzA11 PHE 38 H 0.24 0.27 -0.08 -0.55 8.34 8.22 1wuzA11 PHE 38 HA 0.06 0.11 0.46 -0.75 4.62 4.50 1wuzA11 PHE 38 HB2 0.06 0.04 0.04 -0.04 3.15 3.25 1wuzA11 PHE 38 HB3 0.06 -0.10 -0.04 -0.04 3.06 2.93 1wuzA11 PHE 38 HD2 0.10 0.01 -0.17 -0.04 7.28 7.18 1wuzA11 PHE 38 HE2 0.16 -0.03 -0.16 -0.04 7.38 7.31 1wuzA11 PHE 38 HZ 0.13 -0.00 -0.17 -0.04 7.32 7.23 1wuzA11 ARG 39 H -0.39 0.46 0.32 -0.55 8.46 8.29 1wuzA11 ARG 39 HA 0.05 -0.00 0.74 -0.75 4.34 4.38 1wuzA11 ARG 39 HB2 -0.06 0.18 0.00 -0.04 1.90 1.97 1wuzA11 ARG 39 HB3 -0.04 -0.07 -0.02 -0.04 1.80 1.63 1wuzA11 ARG 39 HG2 0.04 -0.05 0.15 -0.04 1.67 1.76 1wuzA11 ARG 39 HG3 0.02 0.09 -0.24 -0.04 1.67 1.50 1wuzA11 ARG 39 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1wuzA11 ARG 39 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 1wuzA11 VAL 40 H 0.03 0.16 0.22 -0.55 8.24 8.11 1wuzA11 VAL 40 HA -0.03 0.10 1.02 -0.75 4.13 4.47 1wuzA11 VAL 40 HB 0.04 0.04 0.18 -0.04 2.12 2.33 1wuzA11 VAL 40 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.84 1wuzA11 VAL 40 HG23 0.12 -0.04 -0.09 -0.04 0.95 0.90 1wuzA11 ALA 41 H -0.02 0.36 0.36 -0.55 8.40 8.56 1wuzA11 ALA 41 HA -0.00 0.15 0.82 -0.75 4.34 4.55 1wuzA11 ALA 41 HB3 -0.03 -0.00 0.01 -0.04 1.41 1.35 1wuzA11 SER 42 H -0.00 0.30 0.30 -0.55 8.46 8.51 1wuzA11 SER 42 HA 0.01 0.15 0.95 -0.75 4.49 4.84 1wuzA11 SER 42 HB2 0.02 0.20 0.24 -0.04 3.95 4.36 1wuzA11 SER 42 HB3 0.01 0.00 0.01 -0.04 3.93 3.91 1wuzA11 LYS 43 H 0.02 0.22 0.16 -0.55 8.42 8.27 1wuzA11 LYS 43 HA 0.00 0.25 0.73 -0.75 4.32 4.55 1wuzA11 LYS 43 HB2 0.03 -0.02 0.10 -0.04 1.87 1.93 1wuzA11 LYS 43 HB3 0.02 0.06 0.18 -0.04 1.79 2.00 1wuzA11 LYS 43 HG2 -0.01 -0.02 -0.12 -0.04 1.46 1.27 1wuzA11 LYS 43 HG3 0.00 0.02 -0.01 -0.04 1.46 1.42 1wuzA11 LYS 43 HD2 0.00 0.01 0.08 -0.04 1.69 1.74 1wuzA11 LYS 43 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1wuzA11 LYS 43 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 1wuzA11 LYS 43 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1wuzA11 ASP 44 H 0.01 -0.17 -0.39 -0.55 8.40 7.30 1wuzA11 ASP 44 HA 0.00 0.32 0.97 -0.75 4.63 5.16 1wuzA11 ASP 44 HB2 0.00 -0.20 0.20 -0.04 2.71 2.67 1wuzA11 ASP 44 HB3 -0.00 0.10 0.06 -0.04 2.70 2.81 1wuzA11 ARG 45 H 0.01 -0.10 0.17 -0.55 8.46 7.99 1wuzA11 ARG 45 HA 0.01 0.35 0.92 -0.75 4.34 4.86 1wuzA11 ARG 45 HB2 0.01 -0.14 -0.00 -0.04 1.90 1.73 1wuzA11 ARG 45 HB3 0.01 0.10 0.08 -0.04 1.80 1.95 1wuzA11 ARG 45 HG2 0.01 0.16 -0.24 -0.04 1.67 1.55 1wuzA11 ARG 45 HG3 0.01 -0.05 -0.10 -0.04 1.67 1.48 1wuzA11 ARG 45 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.17 1wuzA11 ARG 45 HD3 0.01 0.05 -0.01 -0.04 3.22 3.23 1wuzA11 GLY 46 H 0.01 -0.18 0.12 -0.55 8.43 7.83 1wuzA11 GLY 46 HA2 0.01 -0.10 0.40 -0.51 4.01 3.80 1wuzA11 GLY 46 HA3 0.01 0.24 0.48 -0.51 4.01 4.23 1wuzA11 ASP 47 H 0.02 -0.09 -0.57 -0.55 8.40 7.21 1wuzA11 ASP 47 HA 0.03 0.24 0.73 -0.75 4.63 4.88 1wuzA11 ASP 47 HB2 0.03 -0.03 -0.02 -0.04 2.71 2.64 1wuzA11 ASP 47 HB3 0.04 0.06 0.18 -0.04 2.70 2.95 1wuzA11 LEU 48 H 0.02 0.03 -0.11 -0.55 8.37 7.76 1wuzA11 LEU 48 HA 0.03 0.16 0.56 -0.75 4.35 4.34 1wuzA11 LEU 48 HB2 0.02 -0.01 0.03 -0.04 1.64 1.63 1wuzA11 LEU 48 HB3 0.01 0.05 -0.07 -0.04 1.64 1.59 1wuzA11 LEU 48 HG 0.01 0.01 -0.07 -0.04 1.64 1.56 1wuzA11 LEU 48 HD13 0.01 -0.05 0.08 -0.04 0.93 0.92 1wuzA11 LEU 48 HD23 -0.00 0.03 -0.01 -0.04 0.89 0.87 1wuzA11 LEU 49 H 0.00 0.13 -0.01 -0.55 8.37 7.94 1wuzA11 LEU 49 HA -0.04 0.12 0.49 -0.75 4.35 4.16 1wuzA11 LEU 49 HB2 -0.01 -0.06 -0.23 -0.04 1.64 1.30 1wuzA11 LEU 49 HB3 -0.11 0.05 -0.08 -0.04 1.64 1.47 1wuzA11 LEU 49 HG 0.00 -0.04 0.09 -0.04 1.64 1.65 1wuzA11 LEU 49 HD13 0.02 0.00 -0.39 -0.04 0.93 0.52 1wuzA11 LEU 49 HD23 0.01 0.01 -0.30 -0.04 0.89 0.56 1wuzA11 GLU 50 H -0.55 0.56 0.17 -0.55 8.60 8.23 1wuzA11 GLU 50 HA -0.15 0.08 0.62 -0.75 4.29 4.09 1wuzA11 GLU 50 HB2 -0.15 -0.00 -0.16 -0.04 2.09 1.73 1wuzA11 GLU 50 HB3 0.00 0.06 -0.08 -0.04 1.99 1.92 1wuzA11 GLU 50 HG2 0.03 -0.04 0.14 -0.04 2.34 2.42 1wuzA11 GLU 50 HG3 0.01 0.11 -0.21 -0.04 2.34 2.21 1wuzA11 VAL 51 H -0.04 0.18 0.11 -0.55 8.24 7.94 1wuzA11 VAL 51 HA -0.12 0.15 0.85 -0.75 4.13 4.26 1wuzA11 VAL 51 HB 0.05 -0.01 -0.09 -0.04 2.12 2.02 1wuzA11 VAL 51 HG13 0.21 0.02 -0.06 -0.04 0.97 1.09 1wuzA11 VAL 51 HG23 -0.05 -0.01 -0.36 -0.04 0.95 0.50 1wuzA11 ASN 52 H 0.21 0.69 0.26 -0.55 8.53 9.15 1wuzA11 ASN 52 HA 0.25 0.22 0.92 -0.75 4.76 5.39 1wuzA11 ASN 52 HB2 0.27 0.13 0.01 -0.04 2.88 3.25 1wuzA11 ASN 52 HB3 0.18 -0.04 0.19 -0.04 2.79 3.08 1wuzA11 ASN 52 HD21 -0.04 0.07 -0.02 -0.04 7.03 7.00 1wuzA11 ASN 52 HD22 -0.05 0.06 -0.01 -0.04 7.74 7.71 1wuzA11 LEU 53 H 0.07 0.33 0.14 -0.55 8.37 8.37 1wuzA11 LEU 53 HA -0.03 0.06 0.39 -0.75 4.35 4.01 1wuzA11 LEU 53 HB2 0.03 0.02 0.09 -0.04 1.64 1.74 1wuzA11 LEU 53 HB3 -0.00 0.06 0.06 -0.04 1.64 1.72 1wuzA11 LEU 53 HG 0.04 0.03 0.01 -0.04 1.64 1.68 1wuzA11 LEU 53 HD13 0.04 0.03 -0.02 -0.04 0.93 0.94 1wuzA11 LEU 53 HD23 -0.07 0.01 -0.02 -0.04 0.89 0.77 1wuzA11 GLN 54 H 0.02 -0.00 -0.52 -0.55 8.47 7.42 1wuzA11 GLN 54 HA -0.01 0.11 0.34 -0.75 4.36 4.05 1wuzA11 GLN 54 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.16 1wuzA11 GLN 54 HB3 -0.01 -0.04 0.00 -0.04 2.02 1.93 1wuzA11 GLN 54 HG2 -0.02 0.04 -0.05 -0.04 2.40 2.33 1wuzA11 GLN 54 HG3 -0.02 0.02 0.03 -0.04 2.39 2.37 1wuzA11 GLN 54 HE21 -0.02 0.01 -0.08 -0.04 6.97 6.84 1wuzA11 GLN 54 HE22 -0.03 0.02 -0.04 -0.04 7.69 7.60 1wuzA11 ASN 55 H 0.00 0.13 -0.18 -0.55 8.53 7.94 1wuzA11 ASN 55 HA -0.03 0.24 0.68 -0.75 4.76 4.89 1wuzA11 ASN 55 HB2 -0.03 0.04 -0.20 -0.04 2.88 2.64 1wuzA11 ASN 55 HB3 -0.03 -0.07 -0.01 -0.04 2.79 2.64 1wuzA11 ASN 55 HD21 -0.05 -0.01 -0.01 -0.04 7.03 6.92 1wuzA11 ASN 55 HD22 -0.06 0.01 0.02 -0.04 7.74 7.67 1wuzA11 GLY 56 H -0.02 0.21 -0.00 -0.55 8.43 8.07 1wuzA11 GLY 56 HA2 -0.08 0.04 0.26 -0.51 4.01 3.72 1wuzA11 GLY 56 HA3 -0.08 0.03 0.38 -0.51 4.01 3.83 1wuzA11 ILE 57 H 0.02 0.14 -0.18 -0.55 8.25 7.68 1wuzA11 ILE 57 HA -0.00 0.09 0.86 -0.75 4.18 4.37 1wuzA11 ILE 57 HB -0.04 0.12 -0.08 -0.04 1.89 1.85 1wuzA11 ILE 57 HG12 -0.05 0.07 -0.05 -0.04 1.49 1.42 1wuzA11 ILE 57 HG13 0.17 0.11 -0.12 -0.04 1.21 1.33 1wuzA11 ILE 57 HG23 0.09 -0.01 -0.15 -0.04 0.93 0.83 1wuzA11 ILE 57 HD13 -0.09 -0.02 0.04 -0.04 0.88 0.77 1wuzA11 LEU 58 H 0.08 0.08 0.03 -0.55 8.37 8.02 1wuzA11 LEU 58 HA -0.09 0.17 0.80 -0.75 4.35 4.48 1wuzA11 LEU 58 HB2 -0.24 0.17 0.06 -0.04 1.64 1.58 1wuzA11 LEU 58 HB3 -0.13 -0.13 0.01 -0.04 1.64 1.36 1wuzA11 LEU 58 HG -0.18 0.06 -0.13 -0.04 1.64 1.36 1wuzA11 LEU 58 HD13 -0.11 0.02 -0.27 -0.04 0.93 0.53 1wuzA11 LEU 58 HD23 -0.04 -0.04 -0.21 -0.04 0.89 0.56 1wuzA11 PHE 59 H -0.46 0.56 0.29 -0.55 8.34 8.18 1wuzA11 PHE 59 HA 0.07 0.37 0.84 -0.75 4.62 5.15 1wuzA11 PHE 59 HB2 0.06 -0.01 0.00 -0.04 3.15 3.16 1wuzA11 PHE 59 HB3 0.05 -0.02 -0.13 -0.04 3.06 2.91 1wuzA11 PHE 59 HD2 0.05 0.04 -0.18 -0.04 7.28 7.15 1wuzA11 PHE 59 HE2 0.04 -0.03 -0.47 -0.04 7.38 6.88 1wuzA11 PHE 59 HZ 0.04 0.02 -0.22 -0.04 7.32 7.12 1wuzA11 VAL 60 H 0.17 0.32 0.17 -0.55 8.24 8.35 1wuzA11 VAL 60 HA 0.04 0.06 0.47 -0.75 4.13 3.94 1wuzA11 VAL 60 HB 0.07 -0.04 0.10 -0.04 2.12 2.21 1wuzA11 VAL 60 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.87 1wuzA11 VAL 60 HG23 0.03 0.06 -0.06 -0.04 0.95 0.93 1wuzA11 ASN 61 H 0.08 0.41 0.19 -0.55 8.53 8.66 1wuzA11 ASN 61 HA 0.32 0.07 0.62 -0.75 4.76 5.02 1wuzA11 ASN 61 HB2 0.26 0.01 -0.34 -0.04 2.88 2.77 1wuzA11 ASN 61 HB3 0.11 -0.03 -0.27 -0.04 2.79 2.57 1wuzA11 ASN 61 HD21 0.26 -0.04 -0.14 -0.04 7.03 7.07 1wuzA11 ASN 61 HD22 0.15 -0.00 -0.05 -0.04 7.74 7.79 1wuzA11 SER 62 H 0.09 0.17 0.07 -0.55 8.46 8.24 1wuzA11 SER 62 HA 0.12 0.11 0.45 -0.75 4.49 4.41 1wuzA11 SER 62 HB2 0.03 -0.17 0.19 -0.04 3.95 3.97 1wuzA11 SER 62 HB3 0.05 0.41 0.20 -0.04 3.93 4.55 1wuzA11 ARG 63 H 0.03 0.20 0.11 -0.55 8.46 8.25 1wuzA11 ARG 63 HA -0.03 0.06 0.68 -0.75 4.34 4.29 1wuzA11 ARG 63 HB2 -0.00 -0.09 0.02 -0.04 1.90 1.79 1wuzA11 ARG 63 HB3 0.02 0.06 0.07 -0.04 1.80 1.91 1wuzA11 ARG 63 HG2 0.01 -0.02 0.18 -0.04 1.67 1.79 1wuzA11 ARG 63 HG3 0.00 0.03 -0.09 -0.04 1.67 1.57 1wuzA11 ARG 63 HD2 0.03 -0.01 0.03 -0.04 3.22 3.23 1wuzA11 ARG 63 HD3 0.02 0.03 0.03 -0.04 3.22 3.25 1wuzA11 ILE 64 H -0.06 0.19 0.21 -0.55 8.25 8.04 1wuzA11 ILE 64 HA -0.02 0.28 0.82 -0.75 4.18 4.51 1wuzA11 ILE 64 HB -0.04 -0.09 0.02 -0.04 1.89 1.74 1wuzA11 ILE 64 HG12 -0.05 0.18 -0.15 -0.04 1.49 1.43 1wuzA11 ILE 64 HG13 -0.03 0.05 -0.06 -0.04 1.21 1.13 1wuzA11 ILE 64 HG23 -0.02 0.02 -0.03 -0.04 0.93 0.86 1wuzA11 ILE 64 HD13 -0.01 -0.01 -0.31 -0.04 0.88 0.51 1wuzA11 ASP 65 H -0.03 0.07 0.10 -0.55 8.40 7.99 1wuzA11 ASP 65 HA -0.02 0.05 0.48 -0.75 4.63 4.39 1wuzA11 ASP 65 HB2 -0.01 -0.06 0.10 -0.04 2.71 2.70 1wuzA11 ASP 65 HB3 -0.01 0.04 0.10 -0.04 2.70 2.79 1wuzA11 ARG 66 H -0.01 0.20 0.19 -0.55 8.46 8.29 1wuzA11 ARG 66 HA -0.01 -0.00 0.38 -0.75 4.34 3.95 1wuzA11 ARG 66 HB2 -0.01 0.04 0.05 -0.04 1.90 1.95 1wuzA11 ARG 66 HB3 -0.01 0.06 0.13 -0.04 1.80 1.95 1wuzA11 ARG 66 HG2 -0.01 0.05 0.06 -0.04 1.67 1.73 1wuzA11 ARG 66 HG3 -0.01 -0.21 0.06 -0.04 1.67 1.47 1wuzA11 ARG 66 HD2 -0.00 -0.00 -0.07 -0.04 3.22 3.10 1wuzA11 ARG 66 HD3 -0.01 0.02 -0.14 -0.04 3.22 3.05 1wuzA11 GLU 67 H -0.01 -0.08 -0.53 -0.55 8.60 7.44 1wuzA11 GLU 67 HA -0.00 0.17 0.34 -0.75 4.29 4.05 1wuzA11 GLU 67 HB2 -0.00 -0.12 -0.01 -0.04 2.09 1.92 1wuzA11 GLU 67 HB3 -0.00 0.09 -0.08 -0.04 1.99 1.95 1wuzA11 GLU 67 HG2 -0.00 0.06 -0.07 -0.04 2.34 2.29 1wuzA11 GLU 67 HG3 -0.00 -0.08 -0.03 -0.04 2.34 2.20 1wuzA11 GLU 68 H -0.01 -0.07 -0.29 -0.55 8.60 7.69 1wuzA11 GLU 68 HA -0.00 0.16 0.50 -0.75 4.29 4.19 1wuzA11 GLU 68 HB2 -0.01 -0.14 -0.02 -0.04 2.09 1.89 1wuzA11 GLU 68 HB3 0.00 0.07 -0.07 -0.04 1.99 1.95 1wuzA11 GLU 68 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 1wuzA11 GLU 68 HG3 0.00 0.04 -0.12 -0.04 2.34 2.22 1wuzA11 LEU 69 H -0.01 0.40 -0.19 -0.55 8.37 8.02 1wuzA11 LEU 69 HA -0.01 0.05 0.29 -0.75 4.35 3.92 1wuzA11 LEU 69 HB2 -0.01 0.19 -0.17 -0.04 1.64 1.60 1wuzA11 LEU 69 HB3 -0.02 -0.11 -0.02 -0.04 1.64 1.46 1wuzA11 LEU 69 HG -0.01 0.18 0.13 -0.04 1.64 1.90 1wuzA11 LEU 69 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 1wuzA11 LEU 69 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1wuzA11 CYS 70 H -0.01 0.00 -0.14 -0.55 8.50 7.80 1wuzA11 CYS 70 HA -0.01 0.19 0.47 -0.75 4.58 4.48 1wuzA11 CYS 70 HB2 -0.01 -0.17 -0.10 -0.04 2.97 2.64 1wuzA11 CYS 70 HB3 -0.02 0.16 -0.00 -0.04 2.97 3.07 1wuzA11 GLY 71 H -0.01 0.01 0.07 -0.55 8.43 7.95 1wuzA11 GLY 71 HA2 -0.01 -0.08 0.37 -0.51 4.01 3.78 1wuzA11 GLY 71 HA3 -0.01 0.20 0.46 -0.51 4.01 4.15 1wuzA11 ARG 72 H -0.01 0.67 0.13 -0.55 8.46 8.69 1wuzA11 ARG 72 HA -0.01 0.03 0.30 -0.75 4.34 3.91 1wuzA11 ARG 72 HB2 -0.01 -0.04 0.06 -0.04 1.90 1.88 1wuzA11 ARG 72 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.71 1wuzA11 ARG 72 HG2 -0.01 0.12 0.15 -0.04 1.67 1.89 1wuzA11 ARG 72 HG3 -0.00 -0.00 0.05 -0.04 1.67 1.68 1wuzA11 ARG 72 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.18 1wuzA11 ARG 72 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.18 1wuzA11 SER 73 H -0.01 0.08 -0.37 -0.55 8.46 7.61 1wuzA11 SER 73 HA -0.01 -0.01 0.30 -0.75 4.49 4.02 1wuzA11 SER 73 HB2 -0.01 -0.06 -0.08 -0.04 3.95 3.76 1wuzA11 SER 73 HB3 -0.01 0.04 -0.26 -0.04 3.93 3.66 1wuzA11 ALA 74 H -0.01 0.12 0.25 -0.55 8.40 8.21 1wuzA11 ALA 74 HA -0.01 0.08 0.34 -0.75 4.34 3.99 1wuzA11 ALA 74 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.45 1wuzA11 GLU 75 H -0.01 0.03 -0.52 -0.55 8.60 7.55 1wuzA11 GLU 75 HA -0.02 0.18 0.80 -0.75 4.29 4.49 1wuzA11 GLU 75 HB2 -0.01 -0.06 -0.16 -0.04 2.09 1.82 1wuzA11 GLU 75 HB3 -0.01 -0.03 0.00 -0.04 1.99 1.91 1wuzA11 GLU 75 HG2 -0.02 0.06 0.07 -0.04 2.34 2.41 1wuzA11 GLU 75 HG3 -0.02 0.00 -0.03 -0.04 2.34 2.25 1wuzA11 CYS 76 H -0.02 0.21 0.07 -0.55 8.50 8.21 1wuzA11 CYS 76 HA -0.03 0.16 0.94 -0.75 4.58 4.91 1wuzA11 CYS 76 HB2 -0.02 -0.03 0.07 -0.04 2.97 2.95 1wuzA11 CYS 76 HB3 -0.03 0.05 -0.08 -0.04 2.97 2.87 1wuzA11 SER 77 H -0.05 0.19 0.16 -0.55 8.46 8.22 1wuzA11 SER 77 HA -0.03 0.19 0.95 -0.75 4.49 4.85 1wuzA11 SER 77 HB2 -0.01 -0.00 -0.04 -0.04 3.95 3.85 1wuzA11 SER 77 HB3 0.03 0.03 -0.01 -0.04 3.93 3.94 1wuzA11 ILE 78 H -0.03 0.33 0.19 -0.55 8.25 8.19 1wuzA11 ILE 78 HA -0.23 0.14 0.95 -0.75 4.18 4.28 1wuzA11 ILE 78 HB -0.02 0.06 0.13 -0.04 1.89 2.02 1wuzA11 ILE 78 HG12 -0.04 -0.05 -0.10 -0.04 1.49 1.27 1wuzA11 ILE 78 HG13 -0.08 0.14 -0.42 -0.04 1.21 0.82 1wuzA11 ILE 78 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 1wuzA11 ILE 78 HD13 -0.03 -0.01 -0.18 -0.04 0.88 0.62 1wuzA11 HIS 79 H -0.18 0.16 0.20 -0.55 8.41 8.05 1wuzA11 HIS 79 HA 0.02 0.31 1.14 -0.75 4.63 5.35 1wuzA11 HIS 79 HB2 0.03 -0.06 0.08 -0.04 3.26 3.27 1wuzA11 HIS 79 HB3 0.08 0.06 0.08 -0.04 3.20 3.37 1wuzA11 HIS 79 HD2 -0.01 0.14 -0.43 -0.04 6.97 6.62 1wuzA11 HIS 79 HE1 0.00 0.02 -0.06 -0.04 7.75 7.67 1wuzA11 LEU 80 H 0.14 0.66 0.45 -0.55 8.37 9.07 1wuzA11 LEU 80 HA 0.05 -0.01 0.90 -0.75 4.35 4.54 1wuzA11 LEU 80 HB2 0.05 -0.04 -0.17 -0.04 1.64 1.43 1wuzA11 LEU 80 HB3 0.05 0.05 -0.01 -0.04 1.64 1.69 1wuzA11 LEU 80 HG 0.03 0.18 0.19 -0.04 1.64 2.00 1wuzA11 LEU 80 HD13 0.05 -0.03 -0.14 -0.04 0.93 0.77 1wuzA11 LEU 80 HD23 0.06 -0.00 -0.34 -0.04 0.89 0.57 1wuzA11 GLU 81 H 0.01 0.47 0.35 -0.55 8.60 8.87 1wuzA11 GLU 81 HA -0.04 0.26 1.03 -0.75 4.29 4.79 1wuzA11 GLU 81 HB2 -0.04 -0.09 0.01 -0.04 2.09 1.92 1wuzA11 GLU 81 HB3 -0.09 0.02 -0.08 -0.04 1.99 1.80 1wuzA11 GLU 81 HG2 -0.14 0.01 -0.09 -0.04 2.34 2.07 1wuzA11 GLU 81 HG3 -0.20 0.09 -0.03 -0.04 2.34 2.17 1wuzA11 VAL 82 H 0.00 0.53 0.25 -0.55 8.24 8.47 1wuzA11 VAL 82 HA -0.07 0.01 0.98 -0.75 4.13 4.29 1wuzA11 VAL 82 HB 0.15 -0.03 0.21 -0.04 2.12 2.41 1wuzA11 VAL 82 HG13 -0.27 0.03 -0.12 -0.04 0.97 0.57 1wuzA11 VAL 82 HG23 0.16 0.02 -0.04 -0.04 0.95 1.04 1wuzA11 ILE 83 H -0.15 0.17 0.30 -0.55 8.25 8.03 1wuzA11 ILE 83 HA -0.24 0.11 0.75 -0.75 4.18 4.05 1wuzA11 ILE 83 HB -0.12 -0.07 0.02 -0.04 1.89 1.68 1wuzA11 ILE 83 HG12 -0.14 0.10 -0.00 -0.04 1.49 1.40 1wuzA11 ILE 83 HG13 -0.09 -0.07 -0.06 -0.04 1.21 0.94 1wuzA11 ILE 83 HG23 -0.09 -0.02 -0.03 -0.04 0.93 0.75 1wuzA11 ILE 83 HD13 -0.08 -0.00 -0.30 -0.04 0.88 0.45 1wuzA11 VAL 84 H -0.29 0.55 0.43 -0.55 8.24 8.39 1wuzA11 VAL 84 HA -0.18 0.24 0.97 -0.75 4.13 4.42 1wuzA11 VAL 84 HB -0.02 0.19 -0.14 -0.04 2.12 2.10 1wuzA11 VAL 84 HG13 -0.31 -0.04 -0.19 -0.04 0.97 0.39 1wuzA11 VAL 84 HG23 -0.48 -0.06 -0.05 -0.04 0.95 0.32 1wuzA11 ASP 85 H -0.03 0.57 0.17 -0.55 8.40 8.56 1wuzA11 ASP 85 HA -0.04 -0.04 0.88 -0.75 4.63 4.67 1wuzA11 ASP 85 HB2 -0.02 0.06 0.08 -0.04 2.71 2.79 1wuzA11 ASP 85 HB3 0.00 0.00 -0.02 -0.04 2.70 2.64 1wuzA11 ARG 86 H -0.02 -0.00 -0.61 -0.55 8.46 7.28 1wuzA11 ARG 86 HA 0.01 -0.18 0.29 -0.75 4.34 3.71 1wuzA11 ARG 86 HB2 0.02 0.07 -0.50 -0.04 1.90 1.44 1wuzA11 ARG 86 HB3 0.03 0.09 0.27 -0.04 1.80 2.14 1wuzA11 ARG 86 HG2 0.01 0.00 -0.00 -0.04 1.67 1.64 1wuzA11 ARG 86 HG3 0.01 -0.05 0.02 -0.04 1.67 1.61 1wuzA11 ARG 86 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 1wuzA11 ARG 86 HD3 0.00 -0.01 -0.15 -0.04 3.22 3.02 1wuzA11 PRO 87 HA 0.01 -0.00 0.32 -0.51 4.44 4.26 1wuzA11 PRO 87 HB2 0.01 0.06 -0.14 -0.04 2.28 2.17 1wuzA11 PRO 87 HB3 0.03 0.01 0.05 -0.04 2.02 2.07 1wuzA11 PRO 87 HG2 0.09 0.04 -0.11 -0.04 2.03 2.02 1wuzA11 PRO 87 HG3 0.10 0.03 -0.01 -0.04 2.03 2.11 1wuzA11 PRO 87 HD2 0.12 0.14 0.18 -0.04 3.68 4.08 1wuzA11 PRO 87 HD3 0.07 0.05 0.14 -0.04 3.65 3.86 1wuzA11 LEU 88 H -0.02 0.13 0.13 -0.55 8.37 8.06 1wuzA11 LEU 88 HA -0.07 0.42 0.97 -0.75 4.35 4.91 1wuzA11 LEU 88 HB2 -0.03 -0.06 0.24 -0.04 1.64 1.75 1wuzA11 LEU 88 HB3 -0.05 0.03 0.09 -0.04 1.64 1.67 1wuzA11 LEU 88 HG -0.04 0.05 0.14 -0.04 1.64 1.75 1wuzA11 LEU 88 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 1wuzA11 LEU 88 HD23 -0.04 0.01 0.02 -0.04 0.89 0.84 1wuzA11 GLN 89 H -0.17 0.67 0.38 -0.55 8.47 8.80 1wuzA11 GLN 89 HA -0.15 0.00 0.39 -0.75 4.36 3.85 1wuzA11 GLN 89 HB2 -0.13 -0.04 -0.58 -0.04 2.15 1.36 1wuzA11 GLN 89 HB3 -0.27 0.09 0.00 -0.04 2.02 1.79 1wuzA11 GLN 89 HG2 -0.08 0.08 0.29 -0.04 2.40 2.65 1wuzA11 GLN 89 HG3 -0.05 -0.03 0.05 -0.04 2.39 2.32 1wuzA11 GLN 89 HE21 -0.03 0.03 0.05 -0.04 6.97 6.97 1wuzA11 GLN 89 HE22 -0.04 -0.02 0.09 -0.04 7.69 7.68 1wuzA11 VAL 90 H -0.25 0.17 0.20 -0.55 8.24 7.81 1wuzA11 VAL 90 HA -0.45 0.45 1.04 -0.75 4.13 4.41 1wuzA11 VAL 90 HB -0.19 -0.03 -0.05 -0.04 2.12 1.81 1wuzA11 VAL 90 HG13 -0.16 0.03 -0.27 -0.04 0.97 0.52 1wuzA11 VAL 90 HG23 -0.16 0.02 -0.24 -0.04 0.95 0.53 1wuzA11 PHE 91 H -0.19 0.36 0.27 -0.55 8.34 8.23 1wuzA11 PHE 91 HA -0.01 0.20 1.07 -0.75 4.62 5.14 1wuzA11 PHE 91 HB2 0.00 -0.12 0.14 -0.04 3.15 3.13 1wuzA11 PHE 91 HB3 0.05 0.09 -0.03 -0.04 3.06 3.13 1wuzA11 PHE 91 HD2 -0.02 -0.01 -0.01 -0.04 7.28 7.20 1wuzA11 PHE 91 HE2 0.07 -0.02 -0.12 -0.04 7.38 7.27 1wuzA11 PHE 91 HZ 0.07 -0.00 -0.15 -0.04 7.32 7.20 1wuzA11 HIS 92 H 0.21 0.32 0.29 -0.55 8.41 8.68 1wuzA11 HIS 92 HA 0.02 0.02 0.64 -0.75 4.63 4.55 1wuzA11 HIS 92 HB2 0.02 0.09 0.24 -0.04 3.26 3.58 1wuzA11 HIS 92 HB3 -0.01 -0.10 0.20 -0.04 3.20 3.25 1wuzA11 HIS 92 HD2 -0.02 -0.00 -0.01 -0.04 6.97 6.89 1wuzA11 HIS 92 HE1 -0.10 -0.04 -0.02 -0.04 7.75 7.55 1wuzA11 VAL 93 H 0.15 0.49 0.44 -0.55 8.24 8.78 1wuzA11 VAL 93 HA -0.12 0.42 1.02 -0.75 4.13 4.69 1wuzA11 VAL 93 HB 0.04 -0.10 0.03 -0.04 2.12 2.05 1wuzA11 VAL 93 HG13 -0.23 -0.04 -0.26 -0.04 0.97 0.40 1wuzA11 VAL 93 HG23 0.12 0.06 -0.25 -0.04 0.95 0.84 1wuzA11 GLU 94 H -0.19 0.56 0.37 -0.55 8.60 8.80 1wuzA11 GLU 94 HA 0.04 0.33 1.16 -0.75 4.29 5.07 1wuzA11 GLU 94 HB2 0.01 -0.03 0.14 -0.04 2.09 2.17 1wuzA11 GLU 94 HB3 0.06 0.01 0.05 -0.04 1.99 2.07 1wuzA11 GLU 94 HG2 0.02 0.04 -0.26 -0.04 2.34 2.10 1wuzA11 GLU 94 HG3 -0.07 0.06 -0.21 -0.04 2.34 2.09 1wuzA11 VAL 95 H 0.00 0.37 0.16 -0.55 8.24 8.22 1wuzA11 VAL 95 HA -0.00 0.26 1.06 -0.75 4.13 4.70 1wuzA11 VAL 95 HB 0.04 0.06 -0.12 -0.04 2.12 2.06 1wuzA11 VAL 95 HG13 0.11 -0.02 -0.25 -0.04 0.97 0.77 1wuzA11 VAL 95 HG23 0.02 -0.00 -0.08 -0.04 0.95 0.85 1wuzA11 GLU 96 H -0.00 0.45 0.31 -0.55 8.60 8.81 1wuzA11 GLU 96 HA -0.02 0.21 1.06 -0.75 4.29 4.79 1wuzA11 GLU 96 HB2 -0.04 0.02 0.11 -0.04 2.09 2.14 1wuzA11 GLU 96 HB3 -0.03 0.08 0.08 -0.04 1.99 2.08 1wuzA11 GLU 96 HG2 -0.03 -0.00 -0.04 -0.04 2.34 2.23 1wuzA11 GLU 96 HG3 -0.03 -0.08 -0.23 -0.04 2.34 1.96 1wuzA11 VAL 97 H -0.02 0.37 0.29 -0.55 8.24 8.33 1wuzA11 VAL 97 HA -0.02 0.38 0.68 -0.75 4.13 4.42 1wuzA11 VAL 97 HB -0.02 -0.09 0.02 -0.04 2.12 1.99 1wuzA11 VAL 97 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.91 1wuzA11 VAL 97 HG23 -0.02 0.08 0.16 -0.04 0.95 1.12 1wuzA11 ARG 98 H -0.02 0.20 0.30 -0.55 8.46 8.40 1wuzA11 ARG 98 HA -0.02 0.22 0.98 -0.75 4.34 4.77 1wuzA11 ARG 98 HB2 -0.02 0.04 -0.31 -0.04 1.90 1.56 1wuzA11 ARG 98 HB3 -0.01 -0.04 0.08 -0.04 1.80 1.79 1wuzA11 ARG 98 HG2 -0.02 0.07 -0.01 -0.04 1.67 1.68 1wuzA11 ARG 98 HG3 -0.02 0.01 -0.09 -0.04 1.67 1.53 1wuzA11 ARG 98 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.07 1wuzA11 ARG 98 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.10 1wuzA11 ASP 99 H -0.01 0.39 0.18 -0.55 8.40 8.41 1wuzA11 ASP 99 HA -0.01 0.08 0.38 -0.75 4.63 4.33 1wuzA11 ASP 99 HB2 -0.01 -0.15 -0.43 -0.04 2.71 2.08 1wuzA11 ASP 99 HB3 -0.01 0.11 0.02 -0.04 2.70 2.78 1wuzA11 ILE 100 H -0.01 0.19 0.18 -0.55 8.25 8.07 1wuzA11 ILE 100 HA -0.01 0.25 0.98 -0.75 4.18 4.65 1wuzA11 ILE 100 HB -0.00 -0.02 -0.01 -0.04 1.89 1.82 1wuzA11 ILE 100 HG12 -0.00 -0.07 -0.19 -0.04 1.49 1.19 1wuzA11 ILE 100 HG13 -0.00 0.06 -0.05 -0.04 1.21 1.18 1wuzA11 ILE 100 HG23 -0.00 -0.04 0.08 -0.04 0.93 0.92 1wuzA11 ILE 100 HD13 -0.00 0.03 -0.12 -0.04 0.88 0.74 1wuzA11 ASN 101 H -0.01 0.13 0.18 -0.55 8.53 8.29 1wuzA11 ASN 101 HA -0.01 0.22 0.62 -0.75 4.76 4.84 1wuzA11 ASN 101 HB2 -0.01 0.01 0.16 -0.04 2.88 3.01 1wuzA11 ASN 101 HB3 -0.00 -0.04 0.08 -0.04 2.79 2.79 1wuzA11 ASN 101 HD21 -0.01 -0.10 0.06 -0.04 7.03 6.94 1wuzA11 ASN 101 HD22 -0.01 0.16 0.07 -0.04 7.74 7.93 1wuzA11 ASP 102 H -0.00 0.06 0.10 -0.55 8.40 8.01 1wuzA11 ASP 102 HA -0.00 0.10 0.36 -0.75 4.63 4.33 1wuzA11 ASP 102 HB2 -0.00 -0.00 0.13 -0.04 2.71 2.79 1wuzA11 ASP 102 HB3 -0.00 0.01 0.02 -0.04 2.70 2.68 1wuzA11 ASN 103 H -0.00 -0.09 -0.77 -0.55 8.53 7.12 1wuzA11 ASN 103 HA -0.00 -0.01 0.03 -0.75 4.76 4.03 1wuzA11 ASN 103 HB2 -0.00 0.18 -0.49 -0.04 2.88 2.52 1wuzA11 ASN 103 HB3 -0.00 0.03 0.09 -0.04 2.79 2.87 1wuzA11 ASN 103 HD21 -0.00 0.02 0.00 -0.04 7.03 7.01 1wuzA11 ASN 103 HD22 -0.00 -0.05 0.00 -0.04 7.74 7.65