============================================================================= 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 16.605 -0.631 -1.055 -99.200 -91.000 TYR 7 0.840 15.121 -7.729 1.258 -99.200 -91.000 HIS 15 0.900 23.670 -22.558 0.307 -99.200 -91.000 PHE 18 1.000 20.553 -9.131 8.093 -99.200 -91.000 PHE 38 1.000 5.939 -13.780 1.674 -99.200 -91.000 PHE 59 1.000 16.719 -19.283 4.869 -99.200 -91.000 HIS 79 0.900 17.706 -6.690 -11.089 -99.200 -91.000 PHE 91 1.000 4.626 -8.349 -1.307 -99.200 -91.000 HIS 92 0.900 10.942 -5.446 -9.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wuzA2 GLY 1 HA2 0.07 -0.05 0.15 -0.51 4.01 3.67 1wuzA2 GLY 1 HA3 0.04 -0.05 0.21 -0.51 4.01 3.70 1wuzA2 ASN 2 H 0.09 0.19 0.02 -0.55 8.53 8.28 1wuzA2 ASN 2 HA 0.04 0.12 0.97 -0.75 4.76 5.14 1wuzA2 ASN 2 HB2 -0.08 -0.03 0.27 -0.04 2.88 3.00 1wuzA2 ASN 2 HB3 -0.03 0.06 0.11 -0.04 2.79 2.89 1wuzA2 ASN 2 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.91 1wuzA2 ASN 2 HD22 0.00 -0.07 -0.08 -0.04 7.74 7.55 1wuzA2 SER 3 H 0.08 0.12 0.03 -0.55 8.46 8.15 1wuzA2 SER 3 HA 0.25 0.18 1.03 -0.75 4.49 5.20 1wuzA2 SER 3 HB2 0.15 -0.00 0.14 -0.04 3.95 4.19 1wuzA2 SER 3 HB3 0.12 0.02 -0.05 -0.04 3.93 3.98 1wuzA2 GLN 4 H 0.06 0.01 0.14 -0.55 8.47 8.13 1wuzA2 GLN 4 HA 0.06 0.14 0.73 -0.75 4.36 4.54 1wuzA2 GLN 4 HB2 0.04 0.00 0.24 -0.04 2.15 2.39 1wuzA2 GLN 4 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 1wuzA2 GLN 4 HG2 -0.04 0.03 0.00 -0.04 2.40 2.35 1wuzA2 GLN 4 HG3 -0.00 -0.05 0.02 -0.04 2.39 2.32 1wuzA2 GLN 4 HE21 -0.04 -0.01 -0.00 -0.04 6.97 6.88 1wuzA2 GLN 4 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.62 1wuzA2 ILE 5 H 0.08 0.67 0.29 -0.55 8.25 8.74 1wuzA2 ILE 5 HA 0.02 0.14 0.89 -0.75 4.18 4.48 1wuzA2 ILE 5 HB -0.04 0.00 -0.07 -0.04 1.89 1.74 1wuzA2 ILE 5 HG12 0.05 -0.09 -0.77 -0.04 1.49 0.64 1wuzA2 ILE 5 HG13 0.00 0.02 -0.36 -0.04 1.21 0.84 1wuzA2 ILE 5 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.81 1wuzA2 ILE 5 HD13 0.02 0.06 -0.21 -0.04 0.88 0.70 1wuzA2 HIS 6 H -0.34 0.25 0.19 -0.55 8.41 7.96 1wuzA2 HIS 6 HA -0.38 -0.08 0.97 -0.75 4.63 4.39 1wuzA2 HIS 6 HB2 -0.08 0.16 0.17 -0.04 3.26 3.48 1wuzA2 HIS 6 HB3 -0.08 -0.04 -0.03 -0.04 3.20 3.02 1wuzA2 HIS 6 HD2 0.00 0.01 -0.13 -0.04 6.97 6.81 1wuzA2 HIS 6 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 1wuzA2 TYR 7 H -0.16 0.49 0.23 -0.55 8.29 8.30 1wuzA2 TYR 7 HA -0.08 0.19 0.95 -0.75 4.56 4.86 1wuzA2 TYR 7 HB2 -0.08 -0.07 -0.16 -0.04 3.06 2.71 1wuzA2 TYR 7 HB3 -0.14 0.21 -0.10 -0.04 2.98 2.91 1wuzA2 TYR 7 HD2 -0.07 0.11 -0.33 -0.04 7.15 6.83 1wuzA2 TYR 7 HE2 -0.02 0.01 -0.23 -0.04 6.85 6.58 1wuzA2 SER 8 H -0.00 0.42 0.28 -0.55 8.46 8.62 1wuzA2 SER 8 HA 0.01 0.11 1.04 -0.75 4.49 4.90 1wuzA2 SER 8 HB2 0.01 -0.00 -0.02 -0.04 3.95 3.89 1wuzA2 SER 8 HB3 0.04 0.01 0.00 -0.04 3.93 3.95 1wuzA2 ILE 9 H -0.03 0.48 0.23 -0.55 8.25 8.39 1wuzA2 ILE 9 HA -0.09 0.22 0.87 -0.75 4.18 4.43 1wuzA2 ILE 9 HB -0.13 0.02 -0.02 -0.04 1.89 1.72 1wuzA2 ILE 9 HG12 -0.04 -0.00 -0.41 -0.04 1.49 1.00 1wuzA2 ILE 9 HG13 -0.05 0.12 0.05 -0.04 1.21 1.28 1wuzA2 ILE 9 HG23 -0.04 0.03 -0.07 -0.04 0.93 0.81 1wuzA2 ILE 9 HD13 -0.06 -0.04 -0.13 -0.04 0.88 0.61 1wuzA2 PRO 10 HA -0.00 -0.05 0.65 -0.51 4.44 4.53 1wuzA2 PRO 10 HB2 0.01 0.14 0.05 -0.04 2.28 2.44 1wuzA2 PRO 10 HB3 0.01 -0.01 0.15 -0.04 2.02 2.13 1wuzA2 PRO 10 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 1wuzA2 PRO 10 HG3 0.03 0.02 0.10 -0.04 2.03 2.14 1wuzA2 PRO 10 HD2 -0.02 0.19 0.27 -0.04 3.68 4.08 1wuzA2 PRO 10 HD3 0.00 0.12 0.14 -0.04 3.65 3.88 1wuzA2 GLU 11 H -0.01 0.31 0.20 -0.55 8.60 8.56 1wuzA2 GLU 11 HA -0.02 0.04 0.30 -0.75 4.29 3.85 1wuzA2 GLU 11 HB2 -0.01 0.13 0.04 -0.04 2.09 2.21 1wuzA2 GLU 11 HB3 -0.01 -0.07 -0.03 -0.04 1.99 1.84 1wuzA2 GLU 11 HG2 -0.02 0.06 0.04 -0.04 2.34 2.38 1wuzA2 GLU 11 HG3 -0.01 0.06 -0.11 -0.04 2.34 2.24 1wuzA2 GLU 12 H -0.02 0.16 -0.12 -0.55 8.60 8.07 1wuzA2 GLU 12 HA -0.02 -0.15 0.21 -0.75 4.29 3.58 1wuzA2 GLU 12 HB2 -0.00 -0.06 -0.34 -0.04 2.09 1.64 1wuzA2 GLU 12 HB3 -0.00 0.18 0.23 -0.04 1.99 2.35 1wuzA2 GLU 12 HG2 -0.00 -0.04 0.11 -0.04 2.34 2.37 1wuzA2 GLU 12 HG3 -0.00 -0.09 0.06 -0.04 2.34 2.27 1wuzA2 ALA 13 H -0.03 -0.00 -0.24 -0.55 8.40 7.58 1wuzA2 ALA 13 HA -0.00 0.12 0.62 -0.75 4.34 4.32 1wuzA2 ALA 13 HB3 -0.03 0.08 0.05 -0.04 1.41 1.47 1wuzA2 LYS 14 H 0.00 0.25 0.18 -0.55 8.42 8.29 1wuzA2 LYS 14 HA -0.06 -0.03 0.33 -0.75 4.32 3.81 1wuzA2 LYS 14 HB2 0.04 0.02 0.04 -0.04 1.87 1.93 1wuzA2 LYS 14 HB3 0.08 0.04 0.05 -0.04 1.79 1.92 1wuzA2 LYS 14 HG2 0.02 0.08 0.08 -0.04 1.46 1.60 1wuzA2 LYS 14 HG3 0.04 0.03 0.05 -0.04 1.46 1.53 1wuzA2 LYS 14 HD2 0.07 0.03 0.03 -0.04 1.69 1.78 1wuzA2 LYS 14 HD3 0.04 -0.06 0.04 -0.04 1.68 1.66 1wuzA2 LYS 14 HE2 0.02 -0.10 -0.02 -0.04 2.99 2.84 1wuzA2 LYS 14 HE3 0.02 0.07 0.02 -0.04 2.99 3.05 1wuzA2 HIS 15 H 0.06 0.07 0.12 -0.55 8.41 8.11 1wuzA2 HIS 15 HA 0.09 -0.04 0.30 -0.75 4.63 4.23 1wuzA2 HIS 15 HB2 0.07 -0.02 0.09 -0.04 3.26 3.37 1wuzA2 HIS 15 HB3 0.13 0.10 -0.04 -0.04 3.20 3.35 1wuzA2 HIS 15 HD2 0.04 -0.07 -0.34 -0.04 6.97 6.55 1wuzA2 HIS 15 HE1 0.02 -0.04 -0.11 -0.04 7.75 7.57 1wuzA2 GLY 16 H 0.28 0.17 0.33 -0.55 8.43 8.67 1wuzA2 GLY 16 HA2 0.36 -0.01 0.31 -0.51 4.01 4.16 1wuzA2 GLY 16 HA3 0.14 0.19 0.82 -0.51 4.01 4.65 1wuzA2 THR 17 H 0.12 0.19 0.16 -0.55 8.28 8.20 1wuzA2 THR 17 HA 0.11 0.09 0.65 -0.75 4.39 4.48 1wuzA2 THR 17 HB 0.03 -0.02 0.03 -0.04 4.32 4.32 1wuzA2 THR 17 HG23 0.05 0.03 0.04 -0.04 1.22 1.30 1wuzA2 PHE 18 H 0.21 0.10 0.20 -0.55 8.34 8.30 1wuzA2 PHE 18 HA 0.04 0.07 0.46 -0.75 4.62 4.43 1wuzA2 PHE 18 HB2 0.01 -0.01 0.13 -0.04 3.15 3.24 1wuzA2 PHE 18 HB3 0.01 0.02 0.16 -0.04 3.06 3.21 1wuzA2 PHE 18 HD2 -0.01 -0.01 0.02 -0.04 7.28 7.24 1wuzA2 PHE 18 HE2 -0.03 -0.11 0.00 -0.04 7.38 7.19 1wuzA2 PHE 18 HZ -0.03 -0.00 -0.03 -0.04 7.32 7.22 1wuzA2 VAL 19 H -0.38 0.06 0.30 -0.55 8.24 7.67 1wuzA2 VAL 19 HA -0.47 0.29 0.85 -0.75 4.13 4.05 1wuzA2 VAL 19 HB -0.21 -0.06 -0.08 -0.04 2.12 1.73 1wuzA2 VAL 19 HG13 -0.02 -0.02 -0.26 -0.04 0.97 0.62 1wuzA2 VAL 19 HG23 -0.09 0.02 -0.51 -0.04 0.95 0.33 1wuzA2 GLY 20 H -0.41 0.04 0.17 -0.55 8.43 7.69 1wuzA2 GLY 20 HA2 -0.06 0.01 0.41 -0.51 4.01 3.86 1wuzA2 GLY 20 HA3 -0.39 0.19 0.59 -0.51 4.01 3.89 1wuzA2 ARG 21 H 0.11 0.21 0.13 -0.55 8.46 8.36 1wuzA2 ARG 21 HA -0.05 -0.08 0.43 -0.75 4.34 3.89 1wuzA2 ARG 21 HB2 -0.01 0.10 0.17 -0.04 1.90 2.12 1wuzA2 ARG 21 HB3 -0.03 -0.11 0.05 -0.04 1.80 1.67 1wuzA2 ARG 21 HG2 0.09 -0.08 0.14 -0.04 1.67 1.78 1wuzA2 ARG 21 HG3 0.01 0.11 0.07 -0.04 1.67 1.83 1wuzA2 ARG 21 HD2 -0.01 -0.07 -0.09 -0.04 3.22 3.01 1wuzA2 ARG 21 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 1wuzA2 ILE 22 H -0.16 0.16 0.33 -0.55 8.25 8.02 1wuzA2 ILE 22 HA -0.06 0.15 0.38 -0.75 4.18 3.89 1wuzA2 ILE 22 HB -0.04 0.04 0.04 -0.04 1.89 1.88 1wuzA2 ILE 22 HG12 0.25 0.01 -0.30 -0.04 1.49 1.41 1wuzA2 ILE 22 HG13 0.26 0.04 -0.06 -0.04 1.21 1.39 1wuzA2 ILE 22 HG23 0.03 -0.03 0.03 -0.04 0.93 0.91 1wuzA2 ILE 22 HD13 0.31 0.00 -0.13 -0.04 0.88 1.03 1wuzA2 ALA 23 H -0.05 0.18 -0.05 -0.55 8.40 7.93 1wuzA2 ALA 23 HA -0.06 0.17 0.40 -0.75 4.34 4.09 1wuzA2 ALA 23 HB3 -0.10 0.02 -0.02 -0.04 1.41 1.27 1wuzA2 GLN 24 H -0.04 -0.00 -0.23 -0.55 8.47 7.66 1wuzA2 GLN 24 HA -0.03 0.11 0.35 -0.75 4.36 4.03 1wuzA2 GLN 24 HB2 -0.02 -0.09 0.07 -0.04 2.15 2.07 1wuzA2 GLN 24 HB3 -0.01 0.08 -0.01 -0.04 2.02 2.03 1wuzA2 GLN 24 HG2 -0.02 0.03 0.06 -0.04 2.40 2.44 1wuzA2 GLN 24 HG3 -0.02 -0.03 0.02 -0.04 2.39 2.32 1wuzA2 GLN 24 HE21 0.00 -0.09 -0.04 -0.04 6.97 6.80 1wuzA2 GLN 24 HE22 0.00 0.03 -0.07 -0.04 7.69 7.61 1wuzA2 ASP 25 H -0.01 0.24 -0.49 -0.55 8.40 7.59 1wuzA2 ASP 25 HA 0.01 0.08 0.43 -0.75 4.63 4.39 1wuzA2 ASP 25 HB2 0.14 0.06 -0.02 -0.04 2.71 2.85 1wuzA2 ASP 25 HB3 0.07 -0.02 0.01 -0.04 2.70 2.72 1wuzA2 LEU 26 H -0.04 0.10 -0.47 -0.55 8.37 7.42 1wuzA2 LEU 26 HA -0.17 0.09 0.46 -0.75 4.35 3.98 1wuzA2 LEU 26 HB2 -0.11 0.01 0.23 -0.04 1.64 1.73 1wuzA2 LEU 26 HB3 -0.25 -0.05 -0.13 -0.04 1.64 1.16 1wuzA2 LEU 26 HG -1.06 0.07 -0.02 -0.04 1.64 0.59 1wuzA2 LEU 26 HD13 -0.04 -0.04 -0.12 -0.04 0.93 0.69 1wuzA2 LEU 26 HD23 -0.09 -0.05 -0.13 -0.04 0.89 0.58 1wuzA2 GLY 27 H -0.06 0.50 -0.08 -0.55 8.43 8.25 1wuzA2 GLY 27 HA2 -0.03 0.01 0.26 -0.51 4.01 3.74 1wuzA2 GLY 27 HA3 -0.03 0.15 0.63 -0.51 4.01 4.25 1wuzA2 LEU 28 H -0.05 0.17 0.05 -0.55 8.37 8.00 1wuzA2 LEU 28 HA -0.01 0.24 0.80 -0.75 4.35 4.63 1wuzA2 LEU 28 HB2 -0.04 -0.01 -0.08 -0.04 1.64 1.47 1wuzA2 LEU 28 HB3 0.02 0.04 0.03 -0.04 1.64 1.70 1wuzA2 LEU 28 HG -0.08 -0.08 -0.24 -0.04 1.64 1.20 1wuzA2 LEU 28 HD13 0.08 0.01 -0.14 -0.04 0.93 0.83 1wuzA2 LEU 28 HD23 -0.03 0.09 -0.56 -0.04 0.89 0.35 1wuzA2 GLU 29 H -0.01 0.20 0.10 -0.55 8.60 8.33 1wuzA2 GLU 29 HA -0.03 0.23 0.85 -0.75 4.29 4.58 1wuzA2 GLU 29 HB2 -0.01 0.11 0.08 -0.04 2.09 2.23 1wuzA2 GLU 29 HB3 -0.02 -0.20 -0.03 -0.04 1.99 1.70 1wuzA2 GLU 29 HG2 -0.01 0.10 0.00 -0.04 2.34 2.38 1wuzA2 GLU 29 HG3 -0.01 0.08 -0.02 -0.04 2.34 2.36 1wuzA2 LEU 30 H -0.04 0.25 0.15 -0.55 8.37 8.18 1wuzA2 LEU 30 HA -0.10 0.09 0.41 -0.75 4.35 4.00 1wuzA2 LEU 30 HB2 -0.04 -0.02 0.13 -0.04 1.64 1.67 1wuzA2 LEU 30 HB3 -0.04 0.13 -0.08 -0.04 1.64 1.61 1wuzA2 LEU 30 HG -0.04 0.14 -0.25 -0.04 1.64 1.45 1wuzA2 LEU 30 HD13 -0.06 -0.03 -0.43 -0.04 0.93 0.37 1wuzA2 LEU 30 HD23 -0.07 0.00 -0.07 -0.04 0.89 0.72 1wuzA2 THR 31 H -0.03 0.06 -0.18 -0.55 8.28 7.58 1wuzA2 THR 31 HA -0.02 0.22 0.73 -0.75 4.39 4.56 1wuzA2 THR 31 HB -0.01 0.05 0.03 -0.04 4.32 4.35 1wuzA2 THR 31 HG23 -0.01 0.03 0.06 -0.04 1.22 1.25 1wuzA2 GLU 32 H -0.03 0.19 -0.59 -0.55 8.60 7.62 1wuzA2 GLU 32 HA 0.01 0.23 0.76 -0.75 4.29 4.53 1wuzA2 GLU 32 HB2 -0.00 -0.14 0.02 -0.04 2.09 1.93 1wuzA2 GLU 32 HB3 0.01 0.06 0.00 -0.04 1.99 2.01 1wuzA2 GLU 32 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 1wuzA2 GLU 32 HG3 0.03 0.08 0.09 -0.04 2.34 2.50 1wuzA2 LEU 33 H -0.06 0.12 -0.23 -0.55 8.37 7.65 1wuzA2 LEU 33 HA 0.01 0.15 0.37 -0.75 4.35 4.12 1wuzA2 LEU 33 HB2 -0.14 0.04 0.06 -0.04 1.64 1.56 1wuzA2 LEU 33 HB3 -0.34 -0.01 -0.03 -0.04 1.64 1.21 1wuzA2 LEU 33 HG -0.24 0.14 0.03 -0.04 1.64 1.53 1wuzA2 LEU 33 HD13 -0.24 0.05 0.01 -0.04 0.93 0.71 1wuzA2 LEU 33 HD23 -1.30 -0.01 -0.10 -0.04 0.89 -0.56 1wuzA2 VAL 34 H -0.01 0.10 -0.25 -0.55 8.24 7.54 1wuzA2 VAL 34 HA 0.05 0.03 0.36 -0.75 4.13 3.82 1wuzA2 VAL 34 HB 0.01 0.06 0.06 -0.04 2.12 2.21 1wuzA2 VAL 34 HG13 0.02 0.00 -0.15 -0.04 0.97 0.81 1wuzA2 VAL 34 HG23 0.01 -0.00 0.04 -0.04 0.95 0.96 1wuzA2 PRO 35 HA 0.03 0.04 0.43 -0.51 4.44 4.44 1wuzA2 PRO 35 HB2 0.03 0.07 0.02 -0.04 2.28 2.36 1wuzA2 PRO 35 HB3 0.02 -0.04 0.10 -0.04 2.02 2.06 1wuzA2 PRO 35 HG2 0.03 0.25 0.04 -0.04 2.03 2.31 1wuzA2 PRO 35 HG3 0.02 0.04 0.11 -0.04 2.03 2.15 1wuzA2 PRO 35 HD2 0.02 -0.22 -0.70 -0.04 3.68 2.74 1wuzA2 PRO 35 HD3 0.02 0.11 0.04 -0.04 3.65 3.78 1wuzA2 ARG 36 H 0.07 0.09 -0.74 -0.55 8.46 7.33 1wuzA2 ARG 36 HA 0.08 0.45 0.73 -0.75 4.34 4.85 1wuzA2 ARG 36 HB2 0.15 -0.09 0.18 -0.04 1.90 2.10 1wuzA2 ARG 36 HB3 0.22 -0.13 -0.01 -0.04 1.80 1.84 1wuzA2 ARG 36 HG2 0.11 0.19 0.18 -0.04 1.67 2.10 1wuzA2 ARG 36 HG3 0.08 -0.06 0.02 -0.04 1.67 1.67 1wuzA2 ARG 36 HD2 0.07 -0.18 -0.11 -0.04 3.22 2.96 1wuzA2 ARG 36 HD3 0.16 -0.11 -0.17 -0.04 3.22 3.06 1wuzA2 LEU 37 H 0.08 0.21 -0.51 -0.55 8.37 7.61 1wuzA2 LEU 37 HA 0.08 0.01 0.37 -0.75 4.35 4.05 1wuzA2 LEU 37 HB2 0.04 0.30 -0.20 -0.04 1.64 1.74 1wuzA2 LEU 37 HB3 0.03 -0.11 0.24 -0.04 1.64 1.76 1wuzA2 LEU 37 HG 0.02 -0.09 -0.00 -0.04 1.64 1.52 1wuzA2 LEU 37 HD13 0.03 -0.01 0.05 -0.04 0.93 0.96 1wuzA2 LEU 37 HD23 0.04 0.08 -0.03 -0.04 0.89 0.93 1wuzA2 PHE 38 H 0.25 0.27 -0.07 -0.55 8.34 8.24 1wuzA2 PHE 38 HA 0.06 0.09 0.41 -0.75 4.62 4.43 1wuzA2 PHE 38 HB2 0.06 0.03 0.02 -0.04 3.15 3.22 1wuzA2 PHE 38 HB3 0.05 -0.08 -0.08 -0.04 3.06 2.90 1wuzA2 PHE 38 HD2 0.10 0.03 -0.13 -0.04 7.28 7.23 1wuzA2 PHE 38 HE2 0.20 -0.03 -0.13 -0.04 7.38 7.38 1wuzA2 PHE 38 HZ 0.13 -0.01 -0.14 -0.04 7.32 7.26 1wuzA2 ARG 39 H -0.41 0.39 0.31 -0.55 8.46 8.20 1wuzA2 ARG 39 HA -0.01 0.03 0.78 -0.75 4.34 4.39 1wuzA2 ARG 39 HB2 -0.07 0.19 -0.04 -0.04 1.90 1.93 1wuzA2 ARG 39 HB3 -0.08 -0.13 -0.00 -0.04 1.80 1.54 1wuzA2 ARG 39 HG2 -0.01 -0.08 0.16 -0.04 1.67 1.70 1wuzA2 ARG 39 HG3 0.00 0.09 -0.03 -0.04 1.67 1.68 1wuzA2 ARG 39 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1wuzA2 ARG 39 HD3 -0.04 -0.03 -0.04 -0.04 3.22 3.07 1wuzA2 VAL 40 H -0.02 0.22 0.23 -0.55 8.24 8.12 1wuzA2 VAL 40 HA -0.08 0.12 1.12 -0.75 4.13 4.53 1wuzA2 VAL 40 HB 0.00 0.05 0.15 -0.04 2.12 2.28 1wuzA2 VAL 40 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 1wuzA2 VAL 40 HG23 0.05 -0.03 -0.13 -0.04 0.95 0.79 1wuzA2 ALA 41 H -0.06 0.41 0.34 -0.55 8.40 8.55 1wuzA2 ALA 41 HA -0.03 0.19 0.80 -0.75 4.34 4.54 1wuzA2 ALA 41 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.34 1wuzA2 SER 42 H -0.03 0.30 0.29 -0.55 8.46 8.48 1wuzA2 SER 42 HA -0.04 0.17 0.92 -0.75 4.49 4.78 1wuzA2 SER 42 HB2 -0.02 0.27 0.27 -0.04 3.95 4.43 1wuzA2 SER 42 HB3 -0.02 -0.02 -0.03 -0.04 3.93 3.82 1wuzA2 LYS 43 H -0.02 0.23 0.16 -0.55 8.42 8.24 1wuzA2 LYS 43 HA -0.02 0.20 0.57 -0.75 4.32 4.32 1wuzA2 LYS 43 HB2 -0.00 -0.00 0.08 -0.04 1.87 1.90 1wuzA2 LYS 43 HB3 -0.01 0.06 0.16 -0.04 1.79 1.96 1wuzA2 LYS 43 HG2 -0.04 -0.09 -0.07 -0.04 1.46 1.22 1wuzA2 LYS 43 HG3 -0.03 0.03 -0.01 -0.04 1.46 1.40 1wuzA2 LYS 43 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 1wuzA2 LYS 43 HD3 -0.02 0.04 0.03 -0.04 1.68 1.69 1wuzA2 LYS 43 HE2 -0.03 -0.01 -0.17 -0.04 2.99 2.73 1wuzA2 LYS 43 HE3 -0.04 -0.00 -0.09 -0.04 2.99 2.82 1wuzA2 ASP 44 H -0.00 -0.19 -0.45 -0.55 8.40 7.21 1wuzA2 ASP 44 HA 0.00 0.29 0.91 -0.75 4.63 5.08 1wuzA2 ASP 44 HB2 0.00 -0.20 0.19 -0.04 2.71 2.66 1wuzA2 ASP 44 HB3 0.00 0.12 0.05 -0.04 2.70 2.83 1wuzA2 ARG 45 H -0.00 -0.10 0.14 -0.55 8.46 7.94 1wuzA2 ARG 45 HA -0.00 0.34 0.91 -0.75 4.34 4.83 1wuzA2 ARG 45 HB2 -0.00 0.01 -0.02 -0.04 1.90 1.85 1wuzA2 ARG 45 HB3 0.00 -0.10 -0.05 -0.04 1.80 1.61 1wuzA2 ARG 45 HG2 0.00 0.05 0.13 -0.04 1.67 1.81 1wuzA2 ARG 45 HG3 0.00 0.05 -0.00 -0.04 1.67 1.68 1wuzA2 ARG 45 HD2 0.01 0.02 0.01 -0.04 3.22 3.21 1wuzA2 ARG 45 HD3 0.01 -0.00 0.02 -0.04 3.22 3.20 1wuzA2 GLY 46 H -0.01 -0.17 0.10 -0.55 8.43 7.81 1wuzA2 GLY 46 HA2 -0.02 -0.14 0.40 -0.51 4.01 3.75 1wuzA2 GLY 46 HA3 -0.01 0.24 0.53 -0.51 4.01 4.25 1wuzA2 ASP 47 H -0.01 -0.06 -0.63 -0.55 8.40 7.16 1wuzA2 ASP 47 HA -0.01 0.23 0.77 -0.75 4.63 4.87 1wuzA2 ASP 47 HB2 0.00 0.10 -0.16 -0.04 2.71 2.61 1wuzA2 ASP 47 HB3 0.01 -0.05 0.14 -0.04 2.70 2.76 1wuzA2 LEU 48 H -0.02 0.10 -0.12 -0.55 8.37 7.78 1wuzA2 LEU 48 HA -0.02 0.22 0.80 -0.75 4.35 4.59 1wuzA2 LEU 48 HB2 -0.03 -0.02 -0.03 -0.04 1.64 1.52 1wuzA2 LEU 48 HB3 -0.03 0.06 -0.08 -0.04 1.64 1.54 1wuzA2 LEU 48 HG -0.01 -0.13 -0.31 -0.04 1.64 1.15 1wuzA2 LEU 48 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.83 1wuzA2 LEU 48 HD23 -0.02 0.04 -0.04 -0.04 0.89 0.82 1wuzA2 LEU 49 H -0.05 0.10 0.05 -0.55 8.37 7.92 1wuzA2 LEU 49 HA -0.16 -0.01 0.65 -0.75 4.35 4.07 1wuzA2 LEU 49 HB2 -0.05 -0.05 -0.18 -0.04 1.64 1.32 1wuzA2 LEU 49 HB3 -0.14 0.10 -0.02 -0.04 1.64 1.55 1wuzA2 LEU 49 HG -0.10 -0.05 -0.02 -0.04 1.64 1.43 1wuzA2 LEU 49 HD13 -0.04 -0.01 -0.40 -0.04 0.93 0.44 1wuzA2 LEU 49 HD23 -0.05 0.02 -0.30 -0.04 0.89 0.52 1wuzA2 GLU 50 H -0.47 0.57 0.16 -0.55 8.60 8.31 1wuzA2 GLU 50 HA -0.08 0.10 0.62 -0.75 4.29 4.17 1wuzA2 GLU 50 HB2 -0.31 -0.03 -0.27 -0.04 2.09 1.43 1wuzA2 GLU 50 HB3 -0.17 0.03 -0.16 -0.04 1.99 1.64 1wuzA2 GLU 50 HG2 -0.02 0.10 0.16 -0.04 2.34 2.54 1wuzA2 GLU 50 HG3 0.01 0.02 -0.04 -0.04 2.34 2.28 1wuzA2 VAL 51 H 0.08 0.19 0.10 -0.55 8.24 8.06 1wuzA2 VAL 51 HA 0.11 0.13 0.86 -0.75 4.13 4.48 1wuzA2 VAL 51 HB 0.16 -0.01 -0.05 -0.04 2.12 2.17 1wuzA2 VAL 51 HG13 0.28 0.01 -0.06 -0.04 0.97 1.16 1wuzA2 VAL 51 HG23 0.03 0.01 -0.21 -0.04 0.95 0.73 1wuzA2 ASN 52 H 0.19 0.46 0.12 -0.55 8.53 8.76 1wuzA2 ASN 52 HA 0.16 0.21 0.85 -0.75 4.76 5.22 1wuzA2 ASN 52 HB2 0.08 0.13 0.03 -0.04 2.88 3.07 1wuzA2 ASN 52 HB3 0.07 -0.07 0.18 -0.04 2.79 2.94 1wuzA2 ASN 52 HD21 -0.08 0.06 0.01 -0.04 7.03 6.98 1wuzA2 ASN 52 HD22 -0.07 0.08 0.02 -0.04 7.74 7.73 1wuzA2 LEU 53 H 0.05 0.29 0.14 -0.55 8.37 8.30 1wuzA2 LEU 53 HA -0.04 0.12 0.39 -0.75 4.35 4.06 1wuzA2 LEU 53 HB2 0.01 -0.01 0.10 -0.04 1.64 1.71 1wuzA2 LEU 53 HB3 -0.01 0.07 0.07 -0.04 1.64 1.73 1wuzA2 LEU 53 HG -0.04 -0.02 -0.06 -0.04 1.64 1.47 1wuzA2 LEU 53 HD13 0.06 0.03 -0.01 -0.04 0.93 0.96 1wuzA2 LEU 53 HD23 -0.02 0.04 -0.00 -0.04 0.89 0.86 1wuzA2 GLN 54 H -0.00 -0.07 -0.50 -0.55 8.47 7.36 1wuzA2 GLN 54 HA -0.02 0.15 0.41 -0.75 4.36 4.14 1wuzA2 GLN 54 HB2 -0.03 -0.00 0.08 -0.04 2.15 2.15 1wuzA2 GLN 54 HB3 -0.03 -0.11 0.07 -0.04 2.02 1.91 1wuzA2 GLN 54 HG2 -0.02 0.05 0.03 -0.04 2.40 2.42 1wuzA2 GLN 54 HG3 -0.03 0.02 -0.00 -0.04 2.39 2.33 1wuzA2 GLN 54 HE21 -0.04 0.00 -0.03 -0.04 6.97 6.86 1wuzA2 GLN 54 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.58 1wuzA2 ASN 55 H -0.01 -0.06 0.00 -0.55 8.53 7.91 1wuzA2 ASN 55 HA -0.03 0.30 0.92 -0.75 4.76 5.20 1wuzA2 ASN 55 HB2 -0.02 -0.02 0.03 -0.04 2.88 2.83 1wuzA2 ASN 55 HB3 -0.02 -0.13 -0.00 -0.04 2.79 2.60 1wuzA2 ASN 55 HD21 -0.03 -0.08 0.02 -0.04 7.03 6.90 1wuzA2 ASN 55 HD22 -0.03 0.04 0.03 -0.04 7.74 7.74 1wuzA2 GLY 56 H -0.01 0.11 0.13 -0.55 8.43 8.12 1wuzA2 GLY 56 HA2 -0.04 0.15 0.35 -0.51 4.01 3.96 1wuzA2 GLY 56 HA3 -0.04 0.15 0.84 -0.51 4.01 4.44 1wuzA2 ILE 57 H 0.01 0.04 -0.18 -0.55 8.25 7.58 1wuzA2 ILE 57 HA 0.04 -0.06 0.39 -0.75 4.18 3.79 1wuzA2 ILE 57 HB 0.03 0.06 0.06 -0.04 1.89 1.99 1wuzA2 ILE 57 HG12 0.14 0.08 -0.04 -0.04 1.49 1.63 1wuzA2 ILE 57 HG13 0.23 0.14 -0.20 -0.04 1.21 1.33 1wuzA2 ILE 57 HG23 0.06 -0.00 -0.07 -0.04 0.93 0.88 1wuzA2 ILE 57 HD13 0.23 -0.04 0.03 -0.04 0.88 1.07 1wuzA2 LEU 58 H 0.03 0.02 0.03 -0.55 8.37 7.90 1wuzA2 LEU 58 HA 0.07 0.18 0.89 -0.75 4.35 4.74 1wuzA2 LEU 58 HB2 -0.23 0.06 0.18 -0.04 1.64 1.60 1wuzA2 LEU 58 HB3 -0.20 -0.15 0.08 -0.04 1.64 1.33 1wuzA2 LEU 58 HG -0.05 0.02 -0.13 -0.04 1.64 1.44 1wuzA2 LEU 58 HD13 -0.10 0.05 -0.26 -0.04 0.93 0.58 1wuzA2 LEU 58 HD23 0.03 -0.02 -0.27 -0.04 0.89 0.60 1wuzA2 PHE 59 H 0.06 0.47 0.28 -0.55 8.34 8.59 1wuzA2 PHE 59 HA 0.02 0.42 0.83 -0.75 4.62 5.14 1wuzA2 PHE 59 HB2 0.04 -0.10 -0.07 -0.04 3.15 2.98 1wuzA2 PHE 59 HB3 0.04 -0.06 -0.21 -0.04 3.06 2.79 1wuzA2 PHE 59 HD2 0.04 -0.03 -0.02 -0.04 7.28 7.23 1wuzA2 PHE 59 HE2 0.05 -0.02 -0.30 -0.04 7.38 7.06 1wuzA2 PHE 59 HZ 0.04 0.00 -0.15 -0.04 7.32 7.17 1wuzA2 VAL 60 H 0.14 0.24 0.20 -0.55 8.24 8.27 1wuzA2 VAL 60 HA -0.11 0.08 0.47 -0.75 4.13 3.82 1wuzA2 VAL 60 HB 0.03 -0.25 0.20 -0.04 2.12 2.05 1wuzA2 VAL 60 HG13 -0.19 0.02 -0.02 -0.04 0.97 0.75 1wuzA2 VAL 60 HG23 -0.03 0.10 -0.02 -0.04 0.95 0.96 1wuzA2 ASN 61 H -0.10 0.44 0.27 -0.55 8.53 8.59 1wuzA2 ASN 61 HA 0.17 0.14 0.67 -0.75 4.76 4.98 1wuzA2 ASN 61 HB2 -0.37 -0.02 -0.36 -0.04 2.88 2.10 1wuzA2 ASN 61 HB3 -0.10 -0.04 -0.44 -0.04 2.79 2.17 1wuzA2 ASN 61 HD21 -0.02 -0.01 -0.18 -0.04 7.03 6.78 1wuzA2 ASN 61 HD22 0.03 0.01 -0.06 -0.04 7.74 7.68 1wuzA2 SER 62 H -0.09 0.14 0.04 -0.55 8.46 8.00 1wuzA2 SER 62 HA 0.27 0.07 0.35 -0.75 4.49 4.42 1wuzA2 SER 62 HB2 0.04 0.00 0.30 -0.04 3.95 4.25 1wuzA2 SER 62 HB3 0.01 0.06 -0.45 -0.04 3.93 3.51 1wuzA2 ARG 63 H 0.02 0.22 0.14 -0.55 8.46 8.29 1wuzA2 ARG 63 HA -0.12 0.04 0.65 -0.75 4.34 4.16 1wuzA2 ARG 63 HB2 0.00 0.09 0.11 -0.04 1.90 2.06 1wuzA2 ARG 63 HB3 -0.00 -0.11 0.04 -0.04 1.80 1.68 1wuzA2 ARG 63 HG2 0.11 -0.03 -0.01 -0.04 1.67 1.70 1wuzA2 ARG 63 HG3 0.05 0.08 0.03 -0.04 1.67 1.79 1wuzA2 ARG 63 HD2 0.03 -0.07 0.01 -0.04 3.22 3.15 1wuzA2 ARG 63 HD3 0.12 0.00 -0.03 -0.04 3.22 3.27 1wuzA2 ILE 64 H -0.10 0.10 0.18 -0.55 8.25 7.88 1wuzA2 ILE 64 HA -0.05 0.29 0.82 -0.75 4.18 4.48 1wuzA2 ILE 64 HB -0.06 -0.16 0.03 -0.04 1.89 1.66 1wuzA2 ILE 64 HG12 -0.14 0.14 -0.10 -0.04 1.49 1.35 1wuzA2 ILE 64 HG13 -0.08 0.07 0.00 -0.04 1.21 1.17 1wuzA2 ILE 64 HG23 -0.04 -0.01 -0.01 -0.04 0.93 0.83 1wuzA2 ILE 64 HD13 -0.07 0.01 -0.26 -0.04 0.88 0.51 1wuzA2 ASP 65 H -0.03 0.02 0.08 -0.55 8.40 7.92 1wuzA2 ASP 65 HA -0.01 0.03 0.44 -0.75 4.63 4.34 1wuzA2 ASP 65 HB2 -0.01 0.01 0.11 -0.04 2.71 2.78 1wuzA2 ASP 65 HB3 -0.00 -0.02 0.04 -0.04 2.70 2.67 1wuzA2 ARG 66 H -0.01 0.18 0.19 -0.55 8.46 8.27 1wuzA2 ARG 66 HA -0.01 -0.02 0.36 -0.75 4.34 3.91 1wuzA2 ARG 66 HB2 -0.01 0.08 0.04 -0.04 1.90 1.97 1wuzA2 ARG 66 HB3 -0.01 0.06 0.13 -0.04 1.80 1.94 1wuzA2 ARG 66 HG2 -0.00 -0.02 0.11 -0.04 1.67 1.71 1wuzA2 ARG 66 HG3 -0.00 -0.14 0.03 -0.04 1.67 1.52 1wuzA2 ARG 66 HD2 -0.00 0.10 -0.01 -0.04 3.22 3.27 1wuzA2 ARG 66 HD3 -0.00 0.05 0.03 -0.04 3.22 3.25 1wuzA2 GLU 67 H -0.00 -0.05 -0.47 -0.55 8.60 7.53 1wuzA2 GLU 67 HA -0.00 0.16 0.24 -0.75 4.29 3.94 1wuzA2 GLU 67 HB2 0.00 -0.11 0.01 -0.04 2.09 1.95 1wuzA2 GLU 67 HB3 0.00 0.03 -0.13 -0.04 1.99 1.85 1wuzA2 GLU 67 HG2 0.00 -0.00 -0.04 -0.04 2.34 2.26 1wuzA2 GLU 67 HG3 0.00 0.09 -0.01 -0.04 2.34 2.38 1wuzA2 GLU 68 H -0.00 -0.02 -0.33 -0.55 8.60 7.69 1wuzA2 GLU 68 HA 0.00 0.15 0.49 -0.75 4.29 4.18 1wuzA2 GLU 68 HB2 -0.01 -0.16 -0.06 -0.04 2.09 1.83 1wuzA2 GLU 68 HB3 -0.00 0.09 -0.11 -0.04 1.99 1.93 1wuzA2 GLU 68 HG2 0.01 -0.01 -0.12 -0.04 2.34 2.18 1wuzA2 GLU 68 HG3 0.01 -0.10 -0.02 -0.04 2.34 2.19 1wuzA2 LEU 69 H -0.01 0.45 -0.24 -0.55 8.37 8.02 1wuzA2 LEU 69 HA -0.02 0.03 0.28 -0.75 4.35 3.89 1wuzA2 LEU 69 HB2 -0.02 0.18 -0.21 -0.04 1.64 1.55 1wuzA2 LEU 69 HB3 -0.02 -0.22 0.01 -0.04 1.64 1.37 1wuzA2 LEU 69 HG -0.03 -0.02 -0.03 -0.04 1.64 1.52 1wuzA2 LEU 69 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1wuzA2 LEU 69 HD23 -0.04 0.01 0.04 -0.04 0.89 0.86 1wuzA2 CYS 70 H -0.01 0.05 -0.11 -0.55 8.50 7.88 1wuzA2 CYS 70 HA -0.01 0.21 0.47 -0.75 4.58 4.50 1wuzA2 CYS 70 HB2 -0.01 -0.17 0.01 -0.04 2.97 2.76 1wuzA2 CYS 70 HB3 -0.01 0.18 0.05 -0.04 2.97 3.15 1wuzA2 GLY 71 H -0.01 -0.01 0.14 -0.55 8.43 8.00 1wuzA2 GLY 71 HA2 -0.01 -0.07 0.25 -0.51 4.01 3.68 1wuzA2 GLY 71 HA3 -0.00 0.14 0.29 -0.51 4.01 3.92 1wuzA2 ARG 72 H -0.01 -0.08 -0.59 -0.55 8.46 7.24 1wuzA2 ARG 72 HA -0.00 0.16 0.49 -0.75 4.34 4.23 1wuzA2 ARG 72 HB2 -0.00 -0.11 0.10 -0.04 1.90 1.84 1wuzA2 ARG 72 HB3 -0.00 0.00 -0.01 -0.04 1.80 1.75 1wuzA2 ARG 72 HG2 -0.00 0.16 -0.09 -0.04 1.67 1.70 1wuzA2 ARG 72 HG3 -0.00 -0.01 0.01 -0.04 1.67 1.62 1wuzA2 ARG 72 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1wuzA2 ARG 72 HD3 -0.00 0.06 -0.03 -0.04 3.22 3.21 1wuzA2 SER 73 H -0.01 0.08 -0.00 -0.55 8.46 7.99 1wuzA2 SER 73 HA -0.00 0.21 0.84 -0.75 4.49 4.79 1wuzA2 SER 73 HB2 -0.00 0.03 0.01 -0.04 3.95 3.94 1wuzA2 SER 73 HB3 -0.01 0.15 -0.03 -0.04 3.93 4.00 1wuzA2 ALA 74 H -0.00 0.16 0.11 -0.55 8.40 8.12 1wuzA2 ALA 74 HA -0.00 0.06 0.04 -0.75 4.34 3.68 1wuzA2 ALA 74 HB3 -0.00 0.01 0.17 -0.04 1.41 1.55 1wuzA2 GLU 75 H -0.01 -0.01 -0.44 -0.55 8.60 7.60 1wuzA2 GLU 75 HA -0.01 0.28 0.97 -0.75 4.29 4.77 1wuzA2 GLU 75 HB2 -0.01 -0.08 0.07 -0.04 2.09 2.03 1wuzA2 GLU 75 HB3 -0.01 0.01 -0.03 -0.04 1.99 1.91 1wuzA2 GLU 75 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.28 1wuzA2 GLU 75 HG3 -0.01 0.14 -0.02 -0.04 2.34 2.41 1wuzA2 CYS 76 H -0.02 0.28 0.15 -0.55 8.50 8.36 1wuzA2 CYS 76 HA -0.03 0.15 0.95 -0.75 4.58 4.90 1wuzA2 CYS 76 HB2 -0.02 0.02 0.01 -0.04 2.97 2.94 1wuzA2 CYS 76 HB3 -0.04 0.03 -0.07 -0.04 2.97 2.85 1wuzA2 SER 77 H -0.05 0.18 0.16 -0.55 8.46 8.20 1wuzA2 SER 77 HA -0.11 0.17 0.91 -0.75 4.49 4.71 1wuzA2 SER 77 HB2 -0.13 -0.00 0.01 -0.04 3.95 3.79 1wuzA2 SER 77 HB3 -0.14 0.04 -0.03 -0.04 3.93 3.76 1wuzA2 ILE 78 H -0.19 0.37 0.18 -0.55 8.25 8.06 1wuzA2 ILE 78 HA -0.24 0.15 0.99 -0.75 4.18 4.33 1wuzA2 ILE 78 HB -0.10 0.08 0.14 -0.04 1.89 1.98 1wuzA2 ILE 78 HG12 -0.06 -0.02 -0.10 -0.04 1.49 1.26 1wuzA2 ILE 78 HG13 -0.09 0.05 -0.44 -0.04 1.21 0.69 1wuzA2 ILE 78 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.69 1wuzA2 ILE 78 HD13 -0.06 -0.00 -0.14 -0.04 0.88 0.64 1wuzA2 HIS 79 H -0.12 0.16 0.20 -0.55 8.41 8.11 1wuzA2 HIS 79 HA -0.01 0.35 1.15 -0.75 4.63 5.37 1wuzA2 HIS 79 HB2 -0.01 -0.07 0.09 -0.04 3.26 3.23 1wuzA2 HIS 79 HB3 0.03 0.07 0.08 -0.04 3.20 3.33 1wuzA2 HIS 79 HD2 0.05 0.06 -0.10 -0.04 6.97 6.94 1wuzA2 HIS 79 HE1 0.00 0.02 -0.07 -0.04 7.75 7.66 1wuzA2 LEU 80 H 0.00 0.77 0.46 -0.55 8.37 9.06 1wuzA2 LEU 80 HA -0.04 0.01 0.90 -0.75 4.35 4.47 1wuzA2 LEU 80 HB2 -0.02 -0.03 -0.18 -0.04 1.64 1.37 1wuzA2 LEU 80 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.55 1wuzA2 LEU 80 HG -0.03 0.21 0.14 -0.04 1.64 1.92 1wuzA2 LEU 80 HD13 -0.00 -0.03 -0.15 -0.04 0.93 0.70 1wuzA2 LEU 80 HD23 0.00 -0.01 -0.33 -0.04 0.89 0.51 1wuzA2 GLU 81 H -0.08 0.57 0.38 -0.55 8.60 8.92 1wuzA2 GLU 81 HA -0.14 0.40 1.10 -0.75 4.29 4.90 1wuzA2 GLU 81 HB2 -0.14 -0.10 -0.00 -0.04 2.09 1.81 1wuzA2 GLU 81 HB3 -0.12 -0.01 -0.05 -0.04 1.99 1.77 1wuzA2 GLU 81 HG2 -0.25 0.11 -0.11 -0.04 2.34 2.05 1wuzA2 GLU 81 HG3 -0.38 -0.04 -0.15 -0.04 2.34 1.73 1wuzA2 VAL 82 H -0.02 0.70 0.32 -0.55 8.24 8.69 1wuzA2 VAL 82 HA -0.12 0.06 1.02 -0.75 4.13 4.33 1wuzA2 VAL 82 HB 0.15 -0.04 0.23 -0.04 2.12 2.42 1wuzA2 VAL 82 HG13 -0.43 0.00 -0.09 -0.04 0.97 0.41 1wuzA2 VAL 82 HG23 0.10 -0.00 -0.04 -0.04 0.95 0.97 1wuzA2 ILE 83 H -0.17 0.17 0.24 -0.55 8.25 7.94 1wuzA2 ILE 83 HA -0.26 0.10 0.78 -0.75 4.18 4.05 1wuzA2 ILE 83 HB -0.12 -0.01 0.03 -0.04 1.89 1.74 1wuzA2 ILE 83 HG12 -0.09 -0.02 -0.07 -0.04 1.49 1.27 1wuzA2 ILE 83 HG13 -0.13 -0.07 -0.17 -0.04 1.21 0.80 1wuzA2 ILE 83 HG23 -0.11 0.01 -0.10 -0.04 0.93 0.68 1wuzA2 ILE 83 HD13 -0.09 0.04 -0.06 -0.04 0.88 0.73 1wuzA2 VAL 84 H -0.28 0.75 0.47 -0.55 8.24 8.63 1wuzA2 VAL 84 HA -0.12 0.21 0.98 -0.75 4.13 4.44 1wuzA2 VAL 84 HB 0.06 0.18 -0.14 -0.04 2.12 2.17 1wuzA2 VAL 84 HG13 -0.09 -0.04 -0.17 -0.04 0.97 0.62 1wuzA2 VAL 84 HG23 -0.34 -0.03 -0.01 -0.04 0.95 0.52 1wuzA2 ASP 85 H 0.00 0.55 0.17 -0.55 8.40 8.57 1wuzA2 ASP 85 HA -0.02 -0.07 0.80 -0.75 4.63 4.59 1wuzA2 ASP 85 HB2 -0.00 0.09 0.11 -0.04 2.71 2.87 1wuzA2 ASP 85 HB3 0.01 -0.00 -0.01 -0.04 2.70 2.66 1wuzA2 ARG 86 H -0.00 0.00 -0.57 -0.55 8.46 7.34 1wuzA2 ARG 86 HA 0.02 -0.19 0.29 -0.75 4.34 3.71 1wuzA2 ARG 86 HB2 0.02 0.06 -0.51 -0.04 1.90 1.43 1wuzA2 ARG 86 HB3 0.03 0.09 0.27 -0.04 1.80 2.14 1wuzA2 ARG 86 HG2 0.02 0.00 -0.01 -0.04 1.67 1.63 1wuzA2 ARG 86 HG3 0.02 -0.04 0.01 -0.04 1.67 1.62 1wuzA2 ARG 86 HD2 0.01 -0.05 -0.09 -0.04 3.22 3.05 1wuzA2 ARG 86 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 1wuzA2 PRO 87 HA 0.02 -0.01 0.33 -0.51 4.44 4.27 1wuzA2 PRO 87 HB2 0.03 0.07 -0.13 -0.04 2.28 2.21 1wuzA2 PRO 87 HB3 0.04 0.00 0.06 -0.04 2.02 2.08 1wuzA2 PRO 87 HG2 0.10 0.04 -0.10 -0.04 2.03 2.04 1wuzA2 PRO 87 HG3 0.09 0.02 0.00 -0.04 2.03 2.11 1wuzA2 PRO 87 HD2 0.11 0.14 0.19 -0.04 3.68 4.08 1wuzA2 PRO 87 HD3 0.07 0.04 0.14 -0.04 3.65 3.87 1wuzA2 LEU 88 H -0.01 0.12 0.14 -0.55 8.37 8.08 1wuzA2 LEU 88 HA -0.05 0.40 0.96 -0.75 4.35 4.90 1wuzA2 LEU 88 HB2 -0.02 -0.06 0.24 -0.04 1.64 1.76 1wuzA2 LEU 88 HB3 -0.03 0.02 0.08 -0.04 1.64 1.67 1wuzA2 LEU 88 HG -0.03 0.05 0.12 -0.04 1.64 1.74 1wuzA2 LEU 88 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1wuzA2 LEU 88 HD23 -0.03 0.00 0.01 -0.04 0.89 0.83 1wuzA2 GLN 89 H -0.14 0.69 0.42 -0.55 8.47 8.90 1wuzA2 GLN 89 HA -0.12 -0.00 0.40 -0.75 4.36 3.88 1wuzA2 GLN 89 HB2 -0.09 -0.03 -0.60 -0.04 2.15 1.39 1wuzA2 GLN 89 HB3 -0.25 0.06 -0.09 -0.04 2.02 1.70 1wuzA2 GLN 89 HG2 -0.05 0.07 0.27 -0.04 2.40 2.65 1wuzA2 GLN 89 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.33 1wuzA2 GLN 89 HE21 -0.04 0.01 0.08 -0.04 6.97 6.98 1wuzA2 GLN 89 HE22 -0.02 0.00 0.07 -0.04 7.69 7.70 1wuzA2 VAL 90 H -0.20 0.18 0.19 -0.55 8.24 7.85 1wuzA2 VAL 90 HA -0.46 0.40 1.04 -0.75 4.13 4.36 1wuzA2 VAL 90 HB -0.16 -0.02 -0.17 -0.04 2.12 1.73 1wuzA2 VAL 90 HG13 -0.07 -0.01 -0.08 -0.04 0.97 0.77 1wuzA2 VAL 90 HG23 -0.14 0.00 -0.36 -0.04 0.95 0.41 1wuzA2 PHE 91 H -0.23 0.54 0.28 -0.55 8.34 8.37 1wuzA2 PHE 91 HA 0.03 0.19 1.06 -0.75 4.62 5.15 1wuzA2 PHE 91 HB2 0.00 -0.14 0.15 -0.04 3.15 3.12 1wuzA2 PHE 91 HB3 0.06 0.10 0.02 -0.04 3.06 3.19 1wuzA2 PHE 91 HD2 0.00 0.02 0.00 -0.04 7.28 7.26 1wuzA2 PHE 91 HE2 0.13 -0.03 -0.12 -0.04 7.38 7.32 1wuzA2 PHE 91 HZ 0.10 -0.00 -0.14 -0.04 7.32 7.24 1wuzA2 HIS 92 H 0.26 0.28 0.33 -0.55 8.41 8.74 1wuzA2 HIS 92 HA 0.04 0.10 0.85 -0.75 4.63 4.86 1wuzA2 HIS 92 HB2 0.05 -0.04 0.19 -0.04 3.26 3.42 1wuzA2 HIS 92 HB3 0.03 -0.04 0.20 -0.04 3.20 3.35 1wuzA2 HIS 92 HD2 -0.00 -0.01 -0.04 -0.04 6.97 6.87 1wuzA2 HIS 92 HE1 -0.05 -0.05 -0.03 -0.04 7.75 7.58 1wuzA2 VAL 93 H -0.05 0.74 0.47 -0.55 8.24 8.86 1wuzA2 VAL 93 HA -0.13 0.38 0.98 -0.75 4.13 4.61 1wuzA2 VAL 93 HB -0.03 -0.10 0.00 -0.04 2.12 1.96 1wuzA2 VAL 93 HG13 -0.28 -0.04 -0.26 -0.04 0.97 0.35 1wuzA2 VAL 93 HG23 0.08 -0.01 -0.29 -0.04 0.95 0.69 1wuzA2 GLU 94 H -0.23 0.40 0.34 -0.55 8.60 8.56 1wuzA2 GLU 94 HA -0.05 0.36 1.12 -0.75 4.29 4.97 1wuzA2 GLU 94 HB2 0.04 0.07 0.10 -0.04 2.09 2.25 1wuzA2 GLU 94 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 1wuzA2 GLU 94 HG2 0.15 0.06 0.03 -0.04 2.34 2.55 1wuzA2 GLU 94 HG3 0.22 0.01 -0.23 -0.04 2.34 2.29 1wuzA2 VAL 95 H -0.09 0.37 0.14 -0.55 8.24 8.11 1wuzA2 VAL 95 HA -0.02 0.25 1.01 -0.75 4.13 4.61 1wuzA2 VAL 95 HB 0.00 0.09 -0.14 -0.04 2.12 2.03 1wuzA2 VAL 95 HG13 0.08 -0.02 -0.25 -0.04 0.97 0.74 1wuzA2 VAL 95 HG23 -0.04 -0.00 -0.07 -0.04 0.95 0.79 1wuzA2 GLU 96 H -0.00 0.45 0.30 -0.55 8.60 8.80 1wuzA2 GLU 96 HA -0.05 0.21 0.96 -0.75 4.29 4.66 1wuzA2 GLU 96 HB2 -0.02 0.02 0.06 -0.04 2.09 2.11 1wuzA2 GLU 96 HB3 -0.02 0.00 0.04 -0.04 1.99 1.97 1wuzA2 GLU 96 HG2 0.01 -0.03 0.19 -0.04 2.34 2.48 1wuzA2 GLU 96 HG3 0.00 -0.02 -0.25 -0.04 2.34 2.03 1wuzA2 VAL 97 H -0.03 0.40 0.29 -0.55 8.24 8.35 1wuzA2 VAL 97 HA -0.02 0.47 1.01 -0.75 4.13 4.84 1wuzA2 VAL 97 HB -0.02 -0.07 -0.00 -0.04 2.12 1.99 1wuzA2 VAL 97 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.78 1wuzA2 VAL 97 HG23 -0.03 -0.00 0.21 -0.04 0.95 1.09 1wuzA2 ARG 98 H -0.01 0.40 0.20 -0.55 8.46 8.50 1wuzA2 ARG 98 HA -0.00 0.14 0.74 -0.75 4.34 4.46 1wuzA2 ARG 98 HB2 0.00 0.02 -0.02 -0.04 1.90 1.86 1wuzA2 ARG 98 HB3 0.00 -0.06 0.17 -0.04 1.80 1.87 1wuzA2 ARG 98 HG2 0.01 -0.01 -0.06 -0.04 1.67 1.57 1wuzA2 ARG 98 HG3 0.01 0.04 0.01 -0.04 1.67 1.68 1wuzA2 ARG 98 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.13 1wuzA2 ARG 98 HD3 0.02 0.00 -0.04 -0.04 3.22 3.16 1wuzA2 ASP 99 H -0.00 0.39 0.32 -0.55 8.40 8.56 1wuzA2 ASP 99 HA 0.00 0.05 0.39 -0.75 4.63 4.31 1wuzA2 ASP 99 HB2 -0.01 -0.10 -0.49 -0.04 2.71 2.07 1wuzA2 ASP 99 HB3 -0.00 0.09 0.05 -0.04 2.70 2.79 1wuzA2 ILE 100 H -0.00 0.17 0.19 -0.55 8.25 8.06 1wuzA2 ILE 100 HA -0.00 0.20 0.99 -0.75 4.18 4.62 1wuzA2 ILE 100 HB 0.00 -0.07 -0.01 -0.04 1.89 1.77 1wuzA2 ILE 100 HG12 0.00 -0.11 -0.18 -0.04 1.49 1.16 1wuzA2 ILE 100 HG13 0.00 0.19 -0.07 -0.04 1.21 1.29 1wuzA2 ILE 100 HG23 0.00 -0.05 0.03 -0.04 0.93 0.87 1wuzA2 ILE 100 HD13 0.00 0.00 -0.16 -0.04 0.88 0.68 1wuzA2 ASN 101 H -0.00 0.14 0.18 -0.55 8.53 8.30 1wuzA2 ASN 101 HA -0.00 0.19 0.40 -0.75 4.76 4.59 1wuzA2 ASN 101 HB2 -0.00 -0.17 0.12 -0.04 2.88 2.79 1wuzA2 ASN 101 HB3 -0.00 -0.05 0.18 -0.04 2.79 2.88 1wuzA2 ASN 101 HD21 -0.00 -0.07 -0.26 -0.04 7.03 6.66 1wuzA2 ASN 101 HD22 -0.00 0.05 -0.11 -0.04 7.74 7.64 1wuzA2 ASP 102 H -0.00 0.07 -0.01 -0.55 8.40 7.91 1wuzA2 ASP 102 HA 0.00 0.27 0.77 -0.75 4.63 4.91 1wuzA2 ASP 102 HB2 0.00 -0.04 0.07 -0.04 2.71 2.70 1wuzA2 ASP 102 HB3 0.00 0.01 0.13 -0.04 2.70 2.79 1wuzA2 ASN 103 H 0.00 0.16 -0.87 -0.55 8.53 7.28 1wuzA2 ASN 103 HA 0.00 0.01 0.09 -0.75 4.76 4.11 1wuzA2 ASN 103 HB2 0.00 0.05 -0.53 -0.04 2.88 2.36 1wuzA2 ASN 103 HB3 0.00 0.04 0.07 -0.04 2.79 2.87 1wuzA2 ASN 103 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 1wuzA2 ASN 103 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71