============================================================================= 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 16.912 -0.740 -0.981 -99.200 -91.000 TYR 7 0.840 15.182 -7.770 1.107 -99.200 -91.000 HIS 15 0.900 22.888 -22.974 0.280 -99.200 -91.000 PHE 18 1.000 20.513 -9.190 7.834 -99.200 -91.000 PHE 38 1.000 6.019 -14.007 1.766 -99.200 -91.000 PHE 59 1.000 16.181 -18.947 4.638 -99.200 -91.000 HIS 79 0.900 17.436 -6.743 -11.444 -99.200 -91.000 PHE 91 1.000 4.642 -8.225 -1.084 -99.200 -91.000 HIS 92 0.900 10.459 -5.307 -9.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wuzA10 GLY 1 HA2 0.05 -0.17 0.22 -0.51 4.01 3.60 1wuzA10 GLY 1 HA3 0.06 0.00 0.13 -0.51 4.01 3.69 1wuzA10 ASN 2 H 0.06 0.00 0.09 -0.55 8.53 8.14 1wuzA10 ASN 2 HA 0.06 -0.08 0.40 -0.75 4.76 4.38 1wuzA10 ASN 2 HB2 0.10 0.24 0.28 -0.04 2.88 3.46 1wuzA10 ASN 2 HB3 0.04 0.08 0.13 -0.04 2.79 3.01 1wuzA10 ASN 2 HD21 0.06 0.22 -0.05 -0.04 7.03 7.22 1wuzA10 ASN 2 HD22 0.04 -0.11 -0.07 -0.04 7.74 7.56 1wuzA10 SER 3 H 0.08 -0.10 0.11 -0.55 8.46 8.01 1wuzA10 SER 3 HA 0.26 0.28 0.98 -0.75 4.49 5.26 1wuzA10 SER 3 HB2 0.10 0.17 0.03 -0.04 3.95 4.21 1wuzA10 SER 3 HB3 0.07 -0.06 0.03 -0.04 3.93 3.93 1wuzA10 GLN 4 H 0.06 -0.09 0.15 -0.55 8.47 8.04 1wuzA10 GLN 4 HA 0.05 0.14 0.76 -0.75 4.36 4.56 1wuzA10 GLN 4 HB2 0.03 0.02 0.01 -0.04 2.15 2.18 1wuzA10 GLN 4 HB3 -0.00 -0.02 0.08 -0.04 2.02 2.05 1wuzA10 GLN 4 HG2 0.04 -0.04 0.25 -0.04 2.40 2.61 1wuzA10 GLN 4 HG3 0.04 0.02 0.09 -0.04 2.39 2.50 1wuzA10 GLN 4 HE21 0.04 -0.13 0.15 -0.04 6.97 6.99 1wuzA10 GLN 4 HE22 0.02 0.05 0.07 -0.04 7.69 7.79 1wuzA10 ILE 5 H 0.05 0.50 0.28 -0.55 8.25 8.53 1wuzA10 ILE 5 HA -0.06 0.09 0.77 -0.75 4.18 4.23 1wuzA10 ILE 5 HB -0.07 0.03 -0.07 -0.04 1.89 1.73 1wuzA10 ILE 5 HG12 0.02 0.13 -0.36 -0.04 1.49 1.24 1wuzA10 ILE 5 HG13 0.06 -0.06 -0.91 -0.04 1.21 0.26 1wuzA10 ILE 5 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1wuzA10 ILE 5 HD13 0.01 0.05 -0.38 -0.04 0.88 0.52 1wuzA10 HIS 6 H -0.45 0.25 0.18 -0.55 8.41 7.84 1wuzA10 HIS 6 HA -0.39 -0.03 0.95 -0.75 4.63 4.41 1wuzA10 HIS 6 HB2 -0.07 0.16 0.18 -0.04 3.26 3.49 1wuzA10 HIS 6 HB3 -0.08 -0.04 -0.04 -0.04 3.20 3.00 1wuzA10 HIS 6 HD2 0.01 0.01 -0.19 -0.04 6.97 6.76 1wuzA10 HIS 6 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 1wuzA10 TYR 7 H -0.12 0.44 0.21 -0.55 8.29 8.27 1wuzA10 TYR 7 HA -0.05 0.18 0.93 -0.75 4.56 4.87 1wuzA10 TYR 7 HB2 -0.07 -0.06 -0.20 -0.04 3.06 2.69 1wuzA10 TYR 7 HB3 -0.15 0.21 -0.26 -0.04 2.98 2.74 1wuzA10 TYR 7 HD2 -0.07 0.10 -0.29 -0.04 7.15 6.85 1wuzA10 TYR 7 HE2 -0.04 0.02 -0.24 -0.04 6.85 6.55 1wuzA10 SER 8 H 0.01 0.43 0.28 -0.55 8.46 8.63 1wuzA10 SER 8 HA 0.03 0.13 1.06 -0.75 4.49 4.95 1wuzA10 SER 8 HB2 0.03 -0.01 0.00 -0.04 3.95 3.93 1wuzA10 SER 8 HB3 0.07 0.00 -0.04 -0.04 3.93 3.92 1wuzA10 ILE 9 H -0.00 0.45 0.20 -0.55 8.25 8.35 1wuzA10 ILE 9 HA -0.05 0.21 0.81 -0.75 4.18 4.40 1wuzA10 ILE 9 HB -0.09 0.06 -0.04 -0.04 1.89 1.77 1wuzA10 ILE 9 HG12 -0.00 -0.12 -0.12 -0.04 1.49 1.21 1wuzA10 ILE 9 HG13 0.00 -0.00 -0.41 -0.04 1.21 0.76 1wuzA10 ILE 9 HG23 -0.00 0.03 -0.08 -0.04 0.93 0.83 1wuzA10 ILE 9 HD13 -0.00 0.06 0.05 -0.04 0.88 0.94 1wuzA10 PRO 10 HA 0.01 -0.07 0.73 -0.51 4.44 4.60 1wuzA10 PRO 10 HB2 0.02 0.12 0.08 -0.04 2.28 2.46 1wuzA10 PRO 10 HB3 0.02 -0.03 0.18 -0.04 2.02 2.16 1wuzA10 PRO 10 HG2 0.03 0.04 0.11 -0.04 2.03 2.18 1wuzA10 PRO 10 HG3 0.04 0.01 0.09 -0.04 2.03 2.14 1wuzA10 PRO 10 HD2 0.01 0.17 0.26 -0.04 3.68 4.08 1wuzA10 PRO 10 HD3 0.02 0.11 0.11 -0.04 3.65 3.85 1wuzA10 GLU 11 H 0.01 0.27 0.16 -0.55 8.60 8.49 1wuzA10 GLU 11 HA 0.01 0.07 0.24 -0.75 4.29 3.86 1wuzA10 GLU 11 HB2 0.01 0.04 0.06 -0.04 2.09 2.15 1wuzA10 GLU 11 HB3 0.01 -0.27 0.12 -0.04 1.99 1.80 1wuzA10 GLU 11 HG2 0.00 0.16 0.05 -0.04 2.34 2.51 1wuzA10 GLU 11 HG3 0.00 0.02 -0.11 -0.04 2.34 2.22 1wuzA10 GLU 12 H 0.01 0.02 -0.25 -0.55 8.60 7.84 1wuzA10 GLU 12 HA 0.01 -0.10 0.31 -0.75 4.29 3.75 1wuzA10 GLU 12 HB2 0.01 -0.03 -0.46 -0.04 2.09 1.57 1wuzA10 GLU 12 HB3 0.01 0.12 0.25 -0.04 1.99 2.34 1wuzA10 GLU 12 HG2 0.01 0.07 0.07 -0.04 2.34 2.44 1wuzA10 GLU 12 HG3 0.00 -0.04 0.11 -0.04 2.34 2.37 1wuzA10 ALA 13 H 0.03 -0.06 -0.26 -0.55 8.40 7.56 1wuzA10 ALA 13 HA 0.04 0.12 0.63 -0.75 4.34 4.38 1wuzA10 ALA 13 HB3 0.04 0.09 0.04 -0.04 1.41 1.53 1wuzA10 LYS 14 H 0.04 0.23 0.18 -0.55 8.42 8.32 1wuzA10 LYS 14 HA 0.00 0.01 0.39 -0.75 4.32 3.97 1wuzA10 LYS 14 HB2 -0.01 0.01 0.07 -0.04 1.87 1.90 1wuzA10 LYS 14 HB3 -0.00 0.02 0.09 -0.04 1.79 1.86 1wuzA10 LYS 14 HG2 0.04 -0.05 0.06 -0.04 1.46 1.47 1wuzA10 LYS 14 HG3 0.05 0.11 -0.28 -0.04 1.46 1.29 1wuzA10 LYS 14 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 1wuzA10 LYS 14 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 1wuzA10 LYS 14 HE2 0.02 0.02 0.04 -0.04 2.99 3.02 1wuzA10 LYS 14 HE3 0.03 -0.03 0.01 -0.04 2.99 2.97 1wuzA10 HIS 15 H -0.02 0.08 0.12 -0.55 8.41 8.05 1wuzA10 HIS 15 HA 0.09 0.07 0.33 -0.75 4.63 4.37 1wuzA10 HIS 15 HB2 0.03 -0.03 0.14 -0.04 3.26 3.36 1wuzA10 HIS 15 HB3 0.06 0.06 0.00 -0.04 3.20 3.29 1wuzA10 HIS 15 HD2 0.05 0.05 -0.06 -0.04 6.97 6.96 1wuzA10 HIS 15 HE1 0.03 0.02 -0.08 -0.04 7.75 7.68 1wuzA10 GLY 16 H 0.24 0.30 0.33 -0.55 8.43 8.75 1wuzA10 GLY 16 HA2 0.08 -0.03 0.31 -0.51 4.01 3.86 1wuzA10 GLY 16 HA3 0.03 0.19 0.84 -0.51 4.01 4.56 1wuzA10 THR 17 H 0.15 0.22 0.17 -0.55 8.28 8.27 1wuzA10 THR 17 HA 0.11 0.07 0.60 -0.75 4.39 4.43 1wuzA10 THR 17 HB 0.08 -0.05 0.05 -0.04 4.32 4.36 1wuzA10 THR 17 HG23 0.08 0.07 0.01 -0.04 1.22 1.34 1wuzA10 PHE 18 H 0.22 0.10 0.20 -0.55 8.34 8.31 1wuzA10 PHE 18 HA 0.04 0.05 0.44 -0.75 4.62 4.40 1wuzA10 PHE 18 HB2 0.02 -0.01 0.12 -0.04 3.15 3.24 1wuzA10 PHE 18 HB3 0.02 0.02 0.15 -0.04 3.06 3.21 1wuzA10 PHE 18 HD2 -0.00 -0.01 0.00 -0.04 7.28 7.23 1wuzA10 PHE 18 HE2 -0.03 -0.10 -0.03 -0.04 7.38 7.18 1wuzA10 PHE 18 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 1wuzA10 VAL 19 H -0.39 0.10 0.27 -0.55 8.24 7.68 1wuzA10 VAL 19 HA -0.44 0.32 0.88 -0.75 4.13 4.13 1wuzA10 VAL 19 HB -0.24 -0.05 -0.06 -0.04 2.12 1.72 1wuzA10 VAL 19 HG13 -0.01 -0.03 -0.27 -0.04 0.97 0.62 1wuzA10 VAL 19 HG23 -0.07 0.02 -0.54 -0.04 0.95 0.32 1wuzA10 GLY 20 H -0.44 0.14 0.19 -0.55 8.43 7.78 1wuzA10 GLY 20 HA2 -0.15 0.02 0.43 -0.51 4.01 3.80 1wuzA10 GLY 20 HA3 -0.46 0.16 0.44 -0.51 4.01 3.64 1wuzA10 ARG 21 H 0.07 0.21 0.12 -0.55 8.46 8.31 1wuzA10 ARG 21 HA -0.06 -0.09 0.43 -0.75 4.34 3.87 1wuzA10 ARG 21 HB2 -0.03 -0.13 0.05 -0.04 1.90 1.74 1wuzA10 ARG 21 HB3 0.02 0.06 0.13 -0.04 1.80 1.96 1wuzA10 ARG 21 HG2 0.03 -0.01 0.14 -0.04 1.67 1.78 1wuzA10 ARG 21 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.67 1wuzA10 ARG 21 HD2 0.00 0.06 -0.03 -0.04 3.22 3.22 1wuzA10 ARG 21 HD3 0.00 -0.01 0.04 -0.04 3.22 3.21 1wuzA10 ILE 22 H -0.18 0.14 0.35 -0.55 8.25 8.01 1wuzA10 ILE 22 HA -0.02 0.16 0.40 -0.75 4.18 3.96 1wuzA10 ILE 22 HB -0.12 0.03 0.06 -0.04 1.89 1.81 1wuzA10 ILE 22 HG12 0.17 0.02 -0.30 -0.04 1.49 1.34 1wuzA10 ILE 22 HG13 0.20 0.05 -0.06 -0.04 1.21 1.36 1wuzA10 ILE 22 HG23 -0.05 0.01 0.03 -0.04 0.93 0.88 1wuzA10 ILE 22 HD13 0.22 -0.01 -0.13 -0.04 0.88 0.93 1wuzA10 ALA 23 H -0.09 0.18 -0.01 -0.55 8.40 7.94 1wuzA10 ALA 23 HA -0.13 0.18 0.40 -0.75 4.34 4.03 1wuzA10 ALA 23 HB3 -0.13 0.04 -0.01 -0.04 1.41 1.27 1wuzA10 GLN 24 H -0.06 0.01 -0.18 -0.55 8.47 7.70 1wuzA10 GLN 24 HA -0.04 0.11 0.34 -0.75 4.36 4.01 1wuzA10 GLN 24 HB2 -0.03 -0.10 0.07 -0.04 2.15 2.05 1wuzA10 GLN 24 HB3 -0.02 0.08 -0.05 -0.04 2.02 1.99 1wuzA10 GLN 24 HG2 -0.02 0.01 0.04 -0.04 2.40 2.39 1wuzA10 GLN 24 HG3 -0.02 -0.02 0.01 -0.04 2.39 2.32 1wuzA10 GLN 24 HE21 -0.02 -0.01 0.03 -0.04 6.97 6.93 1wuzA10 GLN 24 HE22 -0.01 0.03 0.01 -0.04 7.69 7.69 1wuzA10 ASP 25 H -0.02 0.18 -0.58 -0.55 8.40 7.43 1wuzA10 ASP 25 HA 0.00 0.06 0.43 -0.75 4.63 4.36 1wuzA10 ASP 25 HB2 0.11 0.09 0.03 -0.04 2.71 2.90 1wuzA10 ASP 25 HB3 0.07 -0.01 -0.02 -0.04 2.70 2.69 1wuzA10 LEU 26 H -0.08 0.09 -0.50 -0.55 8.37 7.33 1wuzA10 LEU 26 HA -0.22 0.13 0.48 -0.75 4.35 3.99 1wuzA10 LEU 26 HB2 -0.19 0.00 0.24 -0.04 1.64 1.65 1wuzA10 LEU 26 HB3 -0.33 -0.06 -0.13 -0.04 1.64 1.07 1wuzA10 LEU 26 HG -1.75 0.08 -0.03 -0.04 1.64 -0.10 1wuzA10 LEU 26 HD13 -0.15 -0.04 -0.12 -0.04 0.93 0.58 1wuzA10 LEU 26 HD23 -0.22 -0.05 -0.14 -0.04 0.89 0.44 1wuzA10 GLY 27 H -0.07 0.47 -0.06 -0.55 8.43 8.22 1wuzA10 GLY 27 HA2 -0.03 -0.01 0.26 -0.51 4.01 3.72 1wuzA10 GLY 27 HA3 -0.02 0.15 0.65 -0.51 4.01 4.29 1wuzA10 LEU 28 H -0.06 0.15 0.04 -0.55 8.37 7.95 1wuzA10 LEU 28 HA -0.01 0.24 0.78 -0.75 4.35 4.61 1wuzA10 LEU 28 HB2 -0.06 -0.01 -0.09 -0.04 1.64 1.45 1wuzA10 LEU 28 HB3 0.02 0.05 0.02 -0.04 1.64 1.70 1wuzA10 LEU 28 HG -0.11 -0.08 -0.24 -0.04 1.64 1.17 1wuzA10 LEU 28 HD13 0.07 0.01 -0.15 -0.04 0.93 0.82 1wuzA10 LEU 28 HD23 0.01 0.08 -0.58 -0.04 0.89 0.36 1wuzA10 GLU 29 H -0.02 0.20 0.09 -0.55 8.60 8.33 1wuzA10 GLU 29 HA -0.04 0.23 0.85 -0.75 4.29 4.58 1wuzA10 GLU 29 HB2 -0.01 0.11 0.07 -0.04 2.09 2.22 1wuzA10 GLU 29 HB3 -0.02 -0.20 -0.04 -0.04 1.99 1.69 1wuzA10 GLU 29 HG2 -0.01 0.00 0.01 -0.04 2.34 2.29 1wuzA10 GLU 29 HG3 -0.02 0.01 0.09 -0.04 2.34 2.37 1wuzA10 LEU 30 H -0.05 0.24 0.15 -0.55 8.37 8.17 1wuzA10 LEU 30 HA -0.11 0.10 0.41 -0.75 4.35 4.00 1wuzA10 LEU 30 HB2 -0.04 -0.02 0.13 -0.04 1.64 1.66 1wuzA10 LEU 30 HB3 -0.04 0.14 -0.08 -0.04 1.64 1.61 1wuzA10 LEU 30 HG -0.04 0.13 -0.26 -0.04 1.64 1.43 1wuzA10 LEU 30 HD13 -0.06 -0.03 -0.45 -0.04 0.93 0.35 1wuzA10 LEU 30 HD23 -0.08 0.00 -0.07 -0.04 0.89 0.70 1wuzA10 THR 31 H -0.03 0.06 -0.16 -0.55 8.28 7.59 1wuzA10 THR 31 HA -0.02 0.22 0.73 -0.75 4.39 4.56 1wuzA10 THR 31 HB -0.01 0.05 0.15 -0.04 4.32 4.47 1wuzA10 THR 31 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.17 1wuzA10 GLU 32 H -0.04 0.18 -0.60 -0.55 8.60 7.60 1wuzA10 GLU 32 HA 0.01 0.23 0.78 -0.75 4.29 4.55 1wuzA10 GLU 32 HB2 -0.01 -0.14 0.01 -0.04 2.09 1.91 1wuzA10 GLU 32 HB3 0.00 0.05 -0.00 -0.04 1.99 2.00 1wuzA10 GLU 32 HG2 0.03 0.04 0.02 -0.04 2.34 2.38 1wuzA10 GLU 32 HG3 0.02 0.06 0.10 -0.04 2.34 2.48 1wuzA10 LEU 33 H -0.06 0.11 -0.26 -0.55 8.37 7.62 1wuzA10 LEU 33 HA 0.01 0.15 0.37 -0.75 4.35 4.13 1wuzA10 LEU 33 HB2 -0.12 0.05 0.07 -0.04 1.64 1.59 1wuzA10 LEU 33 HB3 -0.24 -0.01 -0.04 -0.04 1.64 1.31 1wuzA10 LEU 33 HG -0.23 0.16 0.03 -0.04 1.64 1.56 1wuzA10 LEU 33 HD13 -0.24 0.04 0.01 -0.04 0.93 0.70 1wuzA10 LEU 33 HD23 -1.16 -0.01 -0.10 -0.04 0.89 -0.43 1wuzA10 VAL 34 H -0.00 0.10 -0.24 -0.55 8.24 7.55 1wuzA10 VAL 34 HA 0.05 0.03 0.36 -0.75 4.13 3.82 1wuzA10 VAL 34 HB 0.01 0.06 0.06 -0.04 2.12 2.21 1wuzA10 VAL 34 HG13 0.02 0.00 -0.15 -0.04 0.97 0.81 1wuzA10 VAL 34 HG23 0.01 -0.01 0.04 -0.04 0.95 0.95 1wuzA10 PRO 35 HA 0.03 0.04 0.43 -0.51 4.44 4.44 1wuzA10 PRO 35 HB2 0.03 0.07 0.02 -0.04 2.28 2.36 1wuzA10 PRO 35 HB3 0.02 -0.04 0.10 -0.04 2.02 2.06 1wuzA10 PRO 35 HG2 0.03 0.27 0.04 -0.04 2.03 2.32 1wuzA10 PRO 35 HG3 0.02 0.03 0.10 -0.04 2.03 2.13 1wuzA10 PRO 35 HD2 0.02 -0.21 -0.67 -0.04 3.68 2.78 1wuzA10 PRO 35 HD3 0.02 0.11 0.04 -0.04 3.65 3.77 1wuzA10 ARG 36 H 0.07 0.09 -0.74 -0.55 8.46 7.33 1wuzA10 ARG 36 HA 0.08 0.44 0.74 -0.75 4.34 4.83 1wuzA10 ARG 36 HB2 0.14 -0.09 0.18 -0.04 1.90 2.08 1wuzA10 ARG 36 HB3 0.20 -0.12 -0.00 -0.04 1.80 1.84 1wuzA10 ARG 36 HG2 0.10 0.17 0.20 -0.04 1.67 2.11 1wuzA10 ARG 36 HG3 0.07 -0.08 0.02 -0.04 1.67 1.63 1wuzA10 ARG 36 HD2 0.06 -0.18 -0.08 -0.04 3.22 2.97 1wuzA10 ARG 36 HD3 0.10 -0.12 -0.24 -0.04 3.22 2.91 1wuzA10 LEU 37 H 0.08 0.20 -0.52 -0.55 8.37 7.58 1wuzA10 LEU 37 HA 0.07 0.01 0.35 -0.75 4.35 4.03 1wuzA10 LEU 37 HB2 0.04 0.30 -0.19 -0.04 1.64 1.75 1wuzA10 LEU 37 HB3 0.03 -0.12 0.24 -0.04 1.64 1.75 1wuzA10 LEU 37 HG 0.02 -0.09 -0.01 -0.04 1.64 1.52 1wuzA10 LEU 37 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 1wuzA10 LEU 37 HD23 0.03 0.07 -0.02 -0.04 0.89 0.93 1wuzA10 PHE 38 H 0.24 0.27 -0.08 -0.55 8.34 8.21 1wuzA10 PHE 38 HA 0.06 0.11 0.44 -0.75 4.62 4.47 1wuzA10 PHE 38 HB2 0.04 0.04 0.03 -0.04 3.15 3.22 1wuzA10 PHE 38 HB3 0.03 -0.09 -0.06 -0.04 3.06 2.90 1wuzA10 PHE 38 HD2 0.06 0.02 -0.15 -0.04 7.28 7.18 1wuzA10 PHE 38 HE2 0.07 -0.03 -0.15 -0.04 7.38 7.24 1wuzA10 PHE 38 HZ -0.00 -0.01 -0.17 -0.04 7.32 7.10 1wuzA10 ARG 39 H -0.41 0.46 0.33 -0.55 8.46 8.28 1wuzA10 ARG 39 HA -0.02 0.01 0.78 -0.75 4.34 4.36 1wuzA10 ARG 39 HB2 -0.08 0.18 0.03 -0.04 1.90 1.99 1wuzA10 ARG 39 HB3 -0.06 -0.08 -0.03 -0.04 1.80 1.59 1wuzA10 ARG 39 HG2 -0.00 -0.08 0.10 -0.04 1.67 1.64 1wuzA10 ARG 39 HG3 0.01 0.17 -0.24 -0.04 1.67 1.57 1wuzA10 ARG 39 HD2 -0.01 0.05 -0.07 -0.04 3.22 3.14 1wuzA10 ARG 39 HD3 -0.03 -0.05 -0.04 -0.04 3.22 3.06 1wuzA10 VAL 40 H -0.03 0.17 0.21 -0.55 8.24 8.04 1wuzA10 VAL 40 HA -0.10 0.10 1.01 -0.75 4.13 4.39 1wuzA10 VAL 40 HB -0.02 0.05 0.17 -0.04 2.12 2.27 1wuzA10 VAL 40 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.78 1wuzA10 VAL 40 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.84 1wuzA10 ALA 41 H -0.06 0.36 0.36 -0.55 8.40 8.51 1wuzA10 ALA 41 HA -0.04 0.18 0.88 -0.75 4.34 4.62 1wuzA10 ALA 41 HB3 -0.05 0.05 0.05 -0.04 1.41 1.41 1wuzA10 SER 42 H -0.03 0.31 0.29 -0.55 8.46 8.49 1wuzA10 SER 42 HA -0.03 0.13 0.89 -0.75 4.49 4.73 1wuzA10 SER 42 HB2 -0.01 0.17 0.14 -0.04 3.95 4.21 1wuzA10 SER 42 HB3 -0.02 -0.07 0.02 -0.04 3.93 3.82 1wuzA10 LYS 43 H -0.00 0.24 0.14 -0.55 8.42 8.25 1wuzA10 LYS 43 HA -0.01 0.24 0.73 -0.75 4.32 4.53 1wuzA10 LYS 43 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.85 1wuzA10 LYS 43 HB3 0.02 0.04 0.11 -0.04 1.79 1.91 1wuzA10 LYS 43 HG2 -0.00 0.03 0.10 -0.04 1.46 1.55 1wuzA10 LYS 43 HG3 -0.02 0.03 0.01 -0.04 1.46 1.44 1wuzA10 LYS 43 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1wuzA10 LYS 43 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1wuzA10 LYS 43 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 1wuzA10 LYS 43 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.88 1wuzA10 ASP 44 H -0.00 -0.17 -0.41 -0.55 8.40 7.27 1wuzA10 ASP 44 HA 0.00 0.31 0.96 -0.75 4.63 5.15 1wuzA10 ASP 44 HB2 -0.00 -0.11 0.15 -0.04 2.71 2.70 1wuzA10 ASP 44 HB3 -0.00 0.07 0.06 -0.04 2.70 2.78 1wuzA10 ARG 45 H -0.00 -0.08 0.14 -0.55 8.46 7.96 1wuzA10 ARG 45 HA -0.00 0.34 0.92 -0.75 4.34 4.84 1wuzA10 ARG 45 HB2 -0.00 -0.04 0.02 -0.04 1.90 1.84 1wuzA10 ARG 45 HB3 0.00 0.01 -0.01 -0.04 1.80 1.76 1wuzA10 ARG 45 HG2 0.00 0.11 0.05 -0.04 1.67 1.79 1wuzA10 ARG 45 HG3 0.00 0.01 -0.06 -0.04 1.67 1.59 1wuzA10 ARG 45 HD2 0.01 0.02 0.02 -0.04 3.22 3.22 1wuzA10 ARG 45 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 1wuzA10 GLY 46 H -0.01 -0.18 0.07 -0.55 8.43 7.76 1wuzA10 GLY 46 HA2 -0.02 -0.13 0.43 -0.51 4.01 3.77 1wuzA10 GLY 46 HA3 -0.01 0.27 0.59 -0.51 4.01 4.35 1wuzA10 ASP 47 H -0.01 -0.03 -0.62 -0.55 8.40 7.19 1wuzA10 ASP 47 HA -0.02 0.23 0.79 -0.75 4.63 4.87 1wuzA10 ASP 47 HB2 -0.00 -0.00 -0.00 -0.04 2.71 2.66 1wuzA10 ASP 47 HB3 -0.01 0.08 0.16 -0.04 2.70 2.89 1wuzA10 LEU 48 H -0.02 0.10 -0.11 -0.55 8.37 7.78 1wuzA10 LEU 48 HA -0.01 0.18 0.70 -0.75 4.35 4.47 1wuzA10 LEU 48 HB2 -0.02 -0.02 0.01 -0.04 1.64 1.58 1wuzA10 LEU 48 HB3 -0.01 0.05 -0.11 -0.04 1.64 1.52 1wuzA10 LEU 48 HG -0.01 0.09 -0.06 -0.04 1.64 1.62 1wuzA10 LEU 48 HD13 -0.01 -0.05 -0.06 -0.04 0.93 0.76 1wuzA10 LEU 48 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.83 1wuzA10 LEU 49 H -0.05 0.10 0.04 -0.55 8.37 7.92 1wuzA10 LEU 49 HA -0.11 0.04 0.59 -0.75 4.35 4.11 1wuzA10 LEU 49 HB2 -0.05 -0.06 -0.18 -0.04 1.64 1.31 1wuzA10 LEU 49 HB3 -0.16 0.10 0.01 -0.04 1.64 1.56 1wuzA10 LEU 49 HG -0.05 -0.12 0.05 -0.04 1.64 1.49 1wuzA10 LEU 49 HD13 -0.01 -0.01 -0.41 -0.04 0.93 0.47 1wuzA10 LEU 49 HD23 -0.03 0.03 -0.29 -0.04 0.89 0.55 1wuzA10 GLU 50 H -0.52 0.56 0.15 -0.55 8.60 8.25 1wuzA10 GLU 50 HA -0.19 0.10 0.63 -0.75 4.29 4.09 1wuzA10 GLU 50 HB2 -0.34 -0.02 -0.20 -0.04 2.09 1.50 1wuzA10 GLU 50 HB3 -0.15 0.05 -0.10 -0.04 1.99 1.74 1wuzA10 GLU 50 HG2 -0.07 0.16 -0.21 -0.04 2.34 2.18 1wuzA10 GLU 50 HG3 0.04 -0.01 -0.07 -0.04 2.34 2.26 1wuzA10 VAL 51 H -0.07 0.19 0.11 -0.55 8.24 7.92 1wuzA10 VAL 51 HA -0.16 0.13 0.90 -0.75 4.13 4.25 1wuzA10 VAL 51 HB 0.07 -0.00 -0.06 -0.04 2.12 2.09 1wuzA10 VAL 51 HG13 0.24 0.01 -0.05 -0.04 0.97 1.13 1wuzA10 VAL 51 HG23 -0.06 0.01 -0.23 -0.04 0.95 0.63 1wuzA10 ASN 52 H 0.16 0.47 0.11 -0.55 8.53 8.72 1wuzA10 ASN 52 HA 0.24 0.20 0.85 -0.75 4.76 5.29 1wuzA10 ASN 52 HB2 0.33 0.12 0.03 -0.04 2.88 3.32 1wuzA10 ASN 52 HB3 0.15 -0.06 0.19 -0.04 2.79 3.03 1wuzA10 ASN 52 HD21 -0.00 0.06 0.02 -0.04 7.03 7.07 1wuzA10 ASN 52 HD22 -0.03 0.08 0.02 -0.04 7.74 7.77 1wuzA10 LEU 53 H 0.06 0.28 0.15 -0.55 8.37 8.31 1wuzA10 LEU 53 HA -0.05 0.12 0.39 -0.75 4.35 4.06 1wuzA10 LEU 53 HB2 0.01 -0.01 0.07 -0.04 1.64 1.68 1wuzA10 LEU 53 HB3 -0.02 0.08 0.12 -0.04 1.64 1.78 1wuzA10 LEU 53 HG 0.03 0.03 0.00 -0.04 1.64 1.66 1wuzA10 LEU 53 HD13 0.03 0.02 -0.02 -0.04 0.93 0.92 1wuzA10 LEU 53 HD23 -0.10 0.02 -0.08 -0.04 0.89 0.69 1wuzA10 GLN 54 H 0.02 -0.07 -0.50 -0.55 8.47 7.37 1wuzA10 GLN 54 HA -0.01 0.15 0.42 -0.75 4.36 4.16 1wuzA10 GLN 54 HB2 -0.01 -0.00 0.08 -0.04 2.15 2.17 1wuzA10 GLN 54 HB3 -0.01 -0.11 0.08 -0.04 2.02 1.94 1wuzA10 GLN 54 HG2 -0.02 0.01 -0.01 -0.04 2.40 2.34 1wuzA10 GLN 54 HG3 -0.02 0.04 -0.09 -0.04 2.39 2.28 1wuzA10 GLN 54 HE21 -0.01 0.01 0.02 -0.04 6.97 6.94 1wuzA10 GLN 54 HE22 -0.01 0.02 0.01 -0.04 7.69 7.66 1wuzA10 ASN 55 H 0.00 -0.05 0.01 -0.55 8.53 7.94 1wuzA10 ASN 55 HA -0.02 0.29 0.92 -0.75 4.76 5.20 1wuzA10 ASN 55 HB2 -0.01 -0.04 0.07 -0.04 2.88 2.87 1wuzA10 ASN 55 HB3 -0.01 -0.07 0.01 -0.04 2.79 2.67 1wuzA10 ASN 55 HD21 -0.03 -0.05 0.02 -0.04 7.03 6.93 1wuzA10 ASN 55 HD22 -0.02 0.04 0.02 -0.04 7.74 7.73 1wuzA10 GLY 56 H 0.00 0.11 0.13 -0.55 8.43 8.12 1wuzA10 GLY 56 HA2 -0.07 0.16 0.35 -0.51 4.01 3.94 1wuzA10 GLY 56 HA3 -0.06 0.15 0.84 -0.51 4.01 4.43 1wuzA10 ILE 57 H 0.02 0.04 -0.18 -0.55 8.25 7.57 1wuzA10 ILE 57 HA 0.03 -0.06 0.38 -0.75 4.18 3.78 1wuzA10 ILE 57 HB 0.04 0.05 0.06 -0.04 1.89 1.99 1wuzA10 ILE 57 HG12 0.15 0.07 -0.05 -0.04 1.49 1.62 1wuzA10 ILE 57 HG13 0.22 0.13 -0.24 -0.04 1.21 1.28 1wuzA10 ILE 57 HG23 0.10 -0.01 -0.06 -0.04 0.93 0.92 1wuzA10 ILE 57 HD13 0.23 -0.03 0.01 -0.04 0.88 1.05 1wuzA10 LEU 58 H -0.01 0.04 0.07 -0.55 8.37 7.92 1wuzA10 LEU 58 HA -0.11 0.17 0.92 -0.75 4.35 4.58 1wuzA10 LEU 58 HB2 -0.29 0.00 0.23 -0.04 1.64 1.55 1wuzA10 LEU 58 HB3 -0.31 -0.18 0.15 -0.04 1.64 1.26 1wuzA10 LEU 58 HG -0.16 0.02 -0.10 -0.04 1.64 1.35 1wuzA10 LEU 58 HD13 -0.20 0.04 -0.22 -0.04 0.93 0.50 1wuzA10 LEU 58 HD23 -0.11 -0.01 -0.29 -0.04 0.89 0.44 1wuzA10 PHE 59 H -0.48 0.46 0.29 -0.55 8.34 8.06 1wuzA10 PHE 59 HA 0.01 0.39 0.81 -0.75 4.62 5.09 1wuzA10 PHE 59 HB2 0.03 -0.11 -0.00 -0.04 3.15 3.02 1wuzA10 PHE 59 HB3 0.03 -0.02 -0.17 -0.04 3.06 2.86 1wuzA10 PHE 59 HD2 -0.00 0.09 -0.15 -0.04 7.28 7.19 1wuzA10 PHE 59 HE2 -0.01 -0.04 -0.38 -0.04 7.38 6.91 1wuzA10 PHE 59 HZ 0.00 0.03 -0.24 -0.04 7.32 7.06 1wuzA10 VAL 60 H 0.18 0.30 0.19 -0.55 8.24 8.36 1wuzA10 VAL 60 HA -0.00 0.09 0.52 -0.75 4.13 3.98 1wuzA10 VAL 60 HB 0.14 -0.08 0.04 -0.04 2.12 2.18 1wuzA10 VAL 60 HG13 0.09 -0.02 -0.04 -0.04 0.97 0.96 1wuzA10 VAL 60 HG23 0.04 0.06 -0.07 -0.04 0.95 0.95 1wuzA10 ASN 61 H -0.02 0.43 0.21 -0.55 8.53 8.60 1wuzA10 ASN 61 HA -0.25 0.09 0.62 -0.75 4.76 4.46 1wuzA10 ASN 61 HB2 -0.09 -0.04 -0.43 -0.04 2.88 2.27 1wuzA10 ASN 61 HB3 -0.09 -0.03 -0.44 -0.04 2.79 2.19 1wuzA10 ASN 61 HD21 -0.05 -0.03 -0.18 -0.04 7.03 6.73 1wuzA10 ASN 61 HD22 -0.03 0.00 -0.07 -0.04 7.74 7.60 1wuzA10 SER 62 H 0.09 0.17 0.04 -0.55 8.46 8.21 1wuzA10 SER 62 HA 0.11 0.09 0.39 -0.75 4.49 4.33 1wuzA10 SER 62 HB2 0.04 -0.16 0.25 -0.04 3.95 4.03 1wuzA10 SER 62 HB3 0.01 0.43 0.18 -0.04 3.93 4.51 1wuzA10 ARG 63 H 0.06 0.22 0.13 -0.55 8.46 8.32 1wuzA10 ARG 63 HA 0.06 0.06 0.76 -0.75 4.34 4.47 1wuzA10 ARG 63 HB2 0.03 0.08 0.10 -0.04 1.90 2.07 1wuzA10 ARG 63 HB3 0.02 -0.08 0.05 -0.04 1.80 1.75 1wuzA10 ARG 63 HG2 0.03 0.02 0.00 -0.04 1.67 1.68 1wuzA10 ARG 63 HG3 0.08 -0.03 -0.08 -0.04 1.67 1.59 1wuzA10 ARG 63 HD2 0.05 -0.00 0.09 -0.04 3.22 3.31 1wuzA10 ARG 63 HD3 0.03 0.05 0.03 -0.04 3.22 3.29 1wuzA10 ILE 64 H 0.04 0.16 0.21 -0.55 8.25 8.11 1wuzA10 ILE 64 HA 0.02 0.30 0.82 -0.75 4.18 4.56 1wuzA10 ILE 64 HB 0.03 -0.32 0.04 -0.04 1.89 1.60 1wuzA10 ILE 64 HG12 0.06 0.17 -0.07 -0.04 1.49 1.60 1wuzA10 ILE 64 HG13 0.04 0.07 -0.07 -0.04 1.21 1.20 1wuzA10 ILE 64 HG23 0.01 0.05 -0.10 -0.04 0.93 0.86 1wuzA10 ILE 64 HD13 0.02 -0.00 -0.37 -0.04 0.88 0.49 1wuzA10 ASP 65 H 0.02 0.06 0.13 -0.55 8.40 8.05 1wuzA10 ASP 65 HA 0.01 -0.05 0.50 -0.75 4.63 4.33 1wuzA10 ASP 65 HB2 0.00 -0.00 0.07 -0.04 2.71 2.74 1wuzA10 ASP 65 HB3 0.00 0.12 0.16 -0.04 2.70 2.95 1wuzA10 ARG 66 H 0.00 0.17 0.21 -0.55 8.46 8.29 1wuzA10 ARG 66 HA 0.00 0.03 0.37 -0.75 4.34 3.99 1wuzA10 ARG 66 HB2 0.00 0.05 0.04 -0.04 1.90 1.95 1wuzA10 ARG 66 HB3 0.00 0.08 0.15 -0.04 1.80 1.99 1wuzA10 ARG 66 HG2 0.00 -0.01 0.11 -0.04 1.67 1.73 1wuzA10 ARG 66 HG3 0.00 -0.13 0.02 -0.04 1.67 1.53 1wuzA10 ARG 66 HD2 0.00 0.06 -0.03 -0.04 3.22 3.22 1wuzA10 ARG 66 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 1wuzA10 GLU 67 H 0.00 -0.06 -0.50 -0.55 8.60 7.50 1wuzA10 GLU 67 HA 0.00 0.15 0.29 -0.75 4.29 3.97 1wuzA10 GLU 67 HB2 0.00 -0.01 0.01 -0.04 2.09 2.04 1wuzA10 GLU 67 HB3 0.00 -0.09 -0.04 -0.04 1.99 1.82 1wuzA10 GLU 67 HG2 0.00 0.09 -0.04 -0.04 2.34 2.34 1wuzA10 GLU 67 HG3 0.00 0.00 -0.04 -0.04 2.34 2.27 1wuzA10 GLU 68 H 0.00 -0.03 -0.32 -0.55 8.60 7.71 1wuzA10 GLU 68 HA 0.00 0.15 0.50 -0.75 4.29 4.19 1wuzA10 GLU 68 HB2 0.01 -0.17 -0.02 -0.04 2.09 1.86 1wuzA10 GLU 68 HB3 0.01 0.10 -0.12 -0.04 1.99 1.94 1wuzA10 GLU 68 HG2 0.01 0.00 -0.11 -0.04 2.34 2.20 1wuzA10 GLU 68 HG3 0.01 -0.09 -0.02 -0.04 2.34 2.20 1wuzA10 LEU 69 H 0.00 0.44 -0.22 -0.55 8.37 8.05 1wuzA10 LEU 69 HA -0.00 0.05 0.29 -0.75 4.35 3.93 1wuzA10 LEU 69 HB2 0.00 0.15 -0.18 -0.04 1.64 1.57 1wuzA10 LEU 69 HB3 -0.00 -0.20 0.02 -0.04 1.64 1.42 1wuzA10 LEU 69 HG -0.01 -0.02 -0.01 -0.04 1.64 1.57 1wuzA10 LEU 69 HD13 -0.02 -0.00 -0.13 -0.04 0.93 0.74 1wuzA10 LEU 69 HD23 -0.00 0.00 0.06 -0.04 0.89 0.91 1wuzA10 CYS 70 H -0.00 0.04 -0.12 -0.55 8.50 7.87 1wuzA10 CYS 70 HA -0.00 0.19 0.47 -0.75 4.58 4.49 1wuzA10 CYS 70 HB2 -0.01 -0.18 -0.07 -0.04 2.97 2.67 1wuzA10 CYS 70 HB3 -0.01 0.17 0.02 -0.04 2.97 3.11 1wuzA10 GLY 71 H -0.00 0.06 0.09 -0.55 8.43 8.03 1wuzA10 GLY 71 HA2 -0.00 -0.07 0.35 -0.51 4.01 3.78 1wuzA10 GLY 71 HA3 -0.00 0.19 0.43 -0.51 4.01 4.11 1wuzA10 ARG 72 H -0.00 0.75 -0.14 -0.55 8.46 8.51 1wuzA10 ARG 72 HA -0.00 0.04 0.32 -0.75 4.34 3.94 1wuzA10 ARG 72 HB2 -0.00 0.08 0.06 -0.04 1.90 1.99 1wuzA10 ARG 72 HB3 -0.00 -0.02 -0.06 -0.04 1.80 1.67 1wuzA10 ARG 72 HG2 -0.00 -0.03 0.06 -0.04 1.67 1.66 1wuzA10 ARG 72 HG3 -0.00 0.00 0.07 -0.04 1.67 1.70 1wuzA10 ARG 72 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 1wuzA10 ARG 72 HD3 -0.00 0.08 0.05 -0.04 3.22 3.32 1wuzA10 SER 73 H -0.00 0.01 -0.74 -0.55 8.46 7.19 1wuzA10 SER 73 HA -0.00 0.13 0.79 -0.75 4.49 4.65 1wuzA10 SER 73 HB2 -0.01 -0.04 -0.06 -0.04 3.95 3.81 1wuzA10 SER 73 HB3 -0.01 0.07 -0.23 -0.04 3.93 3.73 1wuzA10 ALA 74 H -0.00 0.22 0.07 -0.55 8.40 8.14 1wuzA10 ALA 74 HA -0.00 0.06 0.21 -0.75 4.34 3.86 1wuzA10 ALA 74 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 1wuzA10 GLU 75 H -0.00 0.04 -0.38 -0.55 8.60 7.71 1wuzA10 GLU 75 HA -0.01 0.26 0.97 -0.75 4.29 4.75 1wuzA10 GLU 75 HB2 -0.01 0.02 -0.03 -0.04 2.09 2.03 1wuzA10 GLU 75 HB3 -0.00 0.03 -0.03 -0.04 1.99 1.94 1wuzA10 GLU 75 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1wuzA10 GLU 75 HG3 -0.01 -0.04 0.13 -0.04 2.34 2.39 1wuzA10 CYS 76 H -0.01 0.26 0.10 -0.55 8.50 8.30 1wuzA10 CYS 76 HA -0.03 0.15 0.94 -0.75 4.58 4.89 1wuzA10 CYS 76 HB2 -0.02 -0.00 0.04 -0.04 2.97 2.95 1wuzA10 CYS 76 HB3 -0.03 0.05 -0.09 -0.04 2.97 2.85 1wuzA10 SER 77 H -0.06 0.17 0.15 -0.55 8.46 8.18 1wuzA10 SER 77 HA -0.06 0.16 0.88 -0.75 4.49 4.71 1wuzA10 SER 77 HB2 -0.07 -0.01 0.05 -0.04 3.95 3.89 1wuzA10 SER 77 HB3 -0.08 0.04 -0.05 -0.04 3.93 3.80 1wuzA10 ILE 78 H -0.12 0.34 0.19 -0.55 8.25 8.11 1wuzA10 ILE 78 HA -0.27 0.14 0.96 -0.75 4.18 4.25 1wuzA10 ILE 78 HB -0.06 0.09 0.13 -0.04 1.89 2.02 1wuzA10 ILE 78 HG12 -0.05 -0.04 -0.10 -0.04 1.49 1.26 1wuzA10 ILE 78 HG13 -0.09 0.12 -0.49 -0.04 1.21 0.71 1wuzA10 ILE 78 HG23 -0.05 -0.04 -0.09 -0.04 0.93 0.71 1wuzA10 ILE 78 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.63 1wuzA10 HIS 79 H -0.19 0.16 0.19 -0.55 8.41 8.03 1wuzA10 HIS 79 HA 0.01 0.33 1.15 -0.75 4.63 5.38 1wuzA10 HIS 79 HB2 0.01 -0.06 0.08 -0.04 3.26 3.24 1wuzA10 HIS 79 HB3 0.04 0.07 0.08 -0.04 3.20 3.35 1wuzA10 HIS 79 HD2 0.02 0.09 -0.17 -0.04 6.97 6.87 1wuzA10 HIS 79 HE1 0.00 0.02 -0.06 -0.04 7.75 7.66 1wuzA10 LEU 80 H 0.06 0.76 0.46 -0.55 8.37 9.11 1wuzA10 LEU 80 HA -0.01 -0.01 0.89 -0.75 4.35 4.47 1wuzA10 LEU 80 HB2 0.00 -0.03 -0.19 -0.04 1.64 1.38 1wuzA10 LEU 80 HB3 0.00 0.02 -0.04 -0.04 1.64 1.58 1wuzA10 LEU 80 HG -0.02 0.20 0.17 -0.04 1.64 1.95 1wuzA10 LEU 80 HD13 -0.00 -0.03 -0.14 -0.04 0.93 0.73 1wuzA10 LEU 80 HD23 0.01 -0.00 -0.33 -0.04 0.89 0.53 1wuzA10 GLU 81 H -0.06 0.52 0.34 -0.55 8.60 8.86 1wuzA10 GLU 81 HA -0.14 0.28 0.98 -0.75 4.29 4.66 1wuzA10 GLU 81 HB2 -0.12 -0.10 -0.04 -0.04 2.09 1.80 1wuzA10 GLU 81 HB3 -0.13 0.01 -0.09 -0.04 1.99 1.74 1wuzA10 GLU 81 HG2 -0.24 0.01 -0.12 -0.04 2.34 1.95 1wuzA10 GLU 81 HG3 -0.45 0.12 -0.07 -0.04 2.34 1.90 1wuzA10 VAL 82 H -0.01 0.61 0.25 -0.55 8.24 8.55 1wuzA10 VAL 82 HA -0.10 0.01 0.98 -0.75 4.13 4.27 1wuzA10 VAL 82 HB 0.21 -0.01 0.21 -0.04 2.12 2.50 1wuzA10 VAL 82 HG13 -0.36 0.00 -0.12 -0.04 0.97 0.46 1wuzA10 VAL 82 HG23 0.08 0.02 -0.04 -0.04 0.95 0.97 1wuzA10 ILE 83 H -0.15 0.20 0.31 -0.55 8.25 8.06 1wuzA10 ILE 83 HA -0.19 0.13 0.82 -0.75 4.18 4.19 1wuzA10 ILE 83 HB -0.11 -0.08 0.01 -0.04 1.89 1.67 1wuzA10 ILE 83 HG12 -0.11 0.11 0.00 -0.04 1.49 1.45 1wuzA10 ILE 83 HG13 -0.08 -0.08 -0.07 -0.04 1.21 0.94 1wuzA10 ILE 83 HG23 -0.10 -0.02 -0.02 -0.04 0.93 0.76 1wuzA10 ILE 83 HD13 -0.07 -0.01 -0.31 -0.04 0.88 0.45 1wuzA10 VAL 84 H -0.19 0.60 0.43 -0.55 8.24 8.52 1wuzA10 VAL 84 HA -0.09 0.22 0.97 -0.75 4.13 4.47 1wuzA10 VAL 84 HB 0.12 0.18 -0.14 -0.04 2.12 2.25 1wuzA10 VAL 84 HG13 -0.03 -0.04 -0.21 -0.04 0.97 0.65 1wuzA10 VAL 84 HG23 -0.18 -0.02 -0.02 -0.04 0.95 0.69 1wuzA10 ASP 85 H 0.02 0.55 0.17 -0.55 8.40 8.59 1wuzA10 ASP 85 HA -0.02 -0.05 0.85 -0.75 4.63 4.66 1wuzA10 ASP 85 HB2 -0.00 0.07 0.10 -0.04 2.71 2.83 1wuzA10 ASP 85 HB3 0.01 -0.00 -0.01 -0.04 2.70 2.66 1wuzA10 ARG 86 H 0.00 0.01 -0.61 -0.55 8.46 7.31 1wuzA10 ARG 86 HA 0.02 -0.18 0.29 -0.75 4.34 3.72 1wuzA10 ARG 86 HB2 0.02 -0.08 -0.42 -0.04 1.90 1.38 1wuzA10 ARG 86 HB3 0.03 0.21 0.37 -0.04 1.80 2.38 1wuzA10 ARG 86 HG2 0.02 0.01 -0.01 -0.04 1.67 1.65 1wuzA10 ARG 86 HG3 0.02 -0.09 0.02 -0.04 1.67 1.58 1wuzA10 ARG 86 HD2 0.01 -0.06 -0.03 -0.04 3.22 3.10 1wuzA10 ARG 86 HD3 0.02 0.07 -0.03 -0.04 3.22 3.23 1wuzA10 PRO 87 HA 0.02 -0.01 0.33 -0.51 4.44 4.27 1wuzA10 PRO 87 HB2 0.02 0.09 -0.13 -0.04 2.28 2.21 1wuzA10 PRO 87 HB3 0.03 -0.00 0.06 -0.04 2.02 2.07 1wuzA10 PRO 87 HG2 0.10 0.06 -0.10 -0.04 2.03 2.05 1wuzA10 PRO 87 HG3 0.09 0.03 0.00 -0.04 2.03 2.12 1wuzA10 PRO 87 HD2 0.12 0.14 0.18 -0.04 3.68 4.08 1wuzA10 PRO 87 HD3 0.07 0.04 0.14 -0.04 3.65 3.86 1wuzA10 LEU 88 H -0.01 0.12 0.14 -0.55 8.37 8.08 1wuzA10 LEU 88 HA -0.05 0.39 0.96 -0.75 4.35 4.90 1wuzA10 LEU 88 HB2 -0.02 -0.06 0.23 -0.04 1.64 1.75 1wuzA10 LEU 88 HB3 -0.04 0.02 0.11 -0.04 1.64 1.69 1wuzA10 LEU 88 HG -0.02 -0.02 0.05 -0.04 1.64 1.61 1wuzA10 LEU 88 HD13 -0.04 0.06 0.07 -0.04 0.93 0.98 1wuzA10 LEU 88 HD23 -0.01 -0.03 0.03 -0.04 0.89 0.83 1wuzA10 GLN 89 H -0.13 0.65 0.40 -0.55 8.47 8.85 1wuzA10 GLN 89 HA -0.14 -0.01 0.39 -0.75 4.36 3.85 1wuzA10 GLN 89 HB2 -0.15 -0.05 -0.55 -0.04 2.15 1.36 1wuzA10 GLN 89 HB3 -0.33 0.10 -0.00 -0.04 2.02 1.75 1wuzA10 GLN 89 HG2 -0.08 0.08 0.32 -0.04 2.40 2.68 1wuzA10 GLN 89 HG3 -0.07 -0.01 0.04 -0.04 2.39 2.31 1wuzA10 GLN 89 HE21 -0.13 0.10 0.03 -0.04 6.97 6.93 1wuzA10 GLN 89 HE22 -0.07 -0.04 0.07 -0.04 7.69 7.61 1wuzA10 VAL 90 H -0.26 0.18 0.20 -0.55 8.24 7.81 1wuzA10 VAL 90 HA -0.38 0.41 1.04 -0.75 4.13 4.45 1wuzA10 VAL 90 HB -0.15 -0.03 -0.06 -0.04 2.12 1.84 1wuzA10 VAL 90 HG13 -0.15 0.01 -0.36 -0.04 0.97 0.43 1wuzA10 VAL 90 HG23 -0.13 0.01 -0.23 -0.04 0.95 0.56 1wuzA10 PHE 91 H -0.12 0.40 0.25 -0.55 8.34 8.31 1wuzA10 PHE 91 HA 0.02 0.23 1.08 -0.75 4.62 5.20 1wuzA10 PHE 91 HB2 -0.00 -0.15 0.17 -0.04 3.15 3.13 1wuzA10 PHE 91 HB3 0.05 0.08 -0.03 -0.04 3.06 3.12 1wuzA10 PHE 91 HD2 -0.01 0.06 0.03 -0.04 7.28 7.32 1wuzA10 PHE 91 HE2 0.09 0.07 -0.09 -0.04 7.38 7.41 1wuzA10 PHE 91 HZ 0.08 -0.02 -0.14 -0.04 7.32 7.21 1wuzA10 HIS 92 H 0.22 0.28 0.27 -0.55 8.41 8.63 1wuzA10 HIS 92 HA 0.02 0.04 0.68 -0.75 4.63 4.61 1wuzA10 HIS 92 HB2 0.02 0.03 0.19 -0.04 3.26 3.46 1wuzA10 HIS 92 HB3 0.01 -0.10 0.15 -0.04 3.20 3.21 1wuzA10 HIS 92 HD2 -0.02 0.01 -0.02 -0.04 6.97 6.88 1wuzA10 HIS 92 HE1 -0.10 -0.04 -0.02 -0.04 7.75 7.53 1wuzA10 VAL 93 H -0.01 0.63 0.49 -0.55 8.24 8.81 1wuzA10 VAL 93 HA -0.12 0.39 1.01 -0.75 4.13 4.65 1wuzA10 VAL 93 HB -0.00 -0.10 0.00 -0.04 2.12 1.97 1wuzA10 VAL 93 HG13 -0.23 -0.04 -0.28 -0.04 0.97 0.37 1wuzA10 VAL 93 HG23 0.07 0.00 -0.32 -0.04 0.95 0.67 1wuzA10 GLU 94 H -0.20 0.44 0.35 -0.55 8.60 8.64 1wuzA10 GLU 94 HA 0.04 0.34 1.12 -0.75 4.29 5.04 1wuzA10 GLU 94 HB2 0.05 -0.04 0.17 -0.04 2.09 2.23 1wuzA10 GLU 94 HB3 0.08 -0.01 0.05 -0.04 1.99 2.07 1wuzA10 GLU 94 HG2 0.23 0.00 -0.04 -0.04 2.34 2.49 1wuzA10 GLU 94 HG3 0.13 -0.04 -0.55 -0.04 2.34 1.83 1wuzA10 VAL 95 H -0.02 0.35 0.13 -0.55 8.24 8.15 1wuzA10 VAL 95 HA 0.01 0.26 1.03 -0.75 4.13 4.68 1wuzA10 VAL 95 HB 0.03 0.09 -0.15 -0.04 2.12 2.05 1wuzA10 VAL 95 HG13 0.11 -0.02 -0.26 -0.04 0.97 0.75 1wuzA10 VAL 95 HG23 -0.00 -0.00 -0.10 -0.04 0.95 0.80 1wuzA10 GLU 96 H 0.02 0.44 0.31 -0.55 8.60 8.82 1wuzA10 GLU 96 HA -0.02 0.23 1.02 -0.75 4.29 4.76 1wuzA10 GLU 96 HB2 0.00 0.03 0.09 -0.04 2.09 2.18 1wuzA10 GLU 96 HB3 0.00 0.00 -0.09 -0.04 1.99 1.87 1wuzA10 GLU 96 HG2 -0.02 0.13 -0.03 -0.04 2.34 2.37 1wuzA10 GLU 96 HG3 -0.02 -0.06 -0.08 -0.04 2.34 2.14 1wuzA10 VAL 97 H -0.01 0.42 0.28 -0.55 8.24 8.37 1wuzA10 VAL 97 HA 0.00 0.45 0.91 -0.75 4.13 4.74 1wuzA10 VAL 97 HB -0.00 -0.08 0.01 -0.04 2.12 2.01 1wuzA10 VAL 97 HG13 -0.01 0.04 -0.05 -0.04 0.97 0.92 1wuzA10 VAL 97 HG23 -0.01 0.02 0.22 -0.04 0.95 1.14 1wuzA10 ARG 98 H 0.01 0.37 0.08 -0.55 8.46 8.37 1wuzA10 ARG 98 HA 0.01 0.17 0.80 -0.75 4.34 4.56 1wuzA10 ARG 98 HB2 0.02 0.02 -0.05 -0.04 1.90 1.84 1wuzA10 ARG 98 HB3 0.02 -0.06 0.13 -0.04 1.80 1.85 1wuzA10 ARG 98 HG2 0.02 -0.00 -0.04 -0.04 1.67 1.61 1wuzA10 ARG 98 HG3 0.02 0.03 -0.14 -0.04 1.67 1.53 1wuzA10 ARG 98 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 1wuzA10 ARG 98 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 1wuzA10 ASP 99 H 0.01 0.40 0.30 -0.55 8.40 8.56 1wuzA10 ASP 99 HA 0.01 0.05 0.40 -0.75 4.63 4.34 1wuzA10 ASP 99 HB2 0.01 -0.08 -0.45 -0.04 2.71 2.15 1wuzA10 ASP 99 HB3 0.00 0.10 -0.03 -0.04 2.70 2.74 1wuzA10 ILE 100 H 0.01 0.15 0.19 -0.55 8.25 8.05 1wuzA10 ILE 100 HA 0.00 0.26 0.99 -0.75 4.18 4.69 1wuzA10 ILE 100 HB 0.00 -0.14 0.07 -0.04 1.89 1.79 1wuzA10 ILE 100 HG12 0.01 0.01 0.03 -0.04 1.49 1.49 1wuzA10 ILE 100 HG13 0.00 -0.12 -0.22 -0.04 1.21 0.83 1wuzA10 ILE 100 HG23 0.01 0.06 -0.11 -0.04 0.93 0.84 1wuzA10 ILE 100 HD13 0.01 0.06 -0.24 -0.04 0.88 0.66 1wuzA10 ASN 101 H 0.00 0.17 0.19 -0.55 8.53 8.34 1wuzA10 ASN 101 HA 0.00 0.23 0.61 -0.75 4.76 4.85 1wuzA10 ASN 101 HB2 0.00 -0.04 0.16 -0.04 2.88 2.96 1wuzA10 ASN 101 HB3 0.00 0.03 -0.01 -0.04 2.79 2.77 1wuzA10 ASN 101 HD21 0.00 -0.06 0.05 -0.04 7.03 6.98 1wuzA10 ASN 101 HD22 0.00 0.08 0.00 -0.04 7.74 7.78 1wuzA10 ASP 102 H 0.00 0.03 -0.07 -0.55 8.40 7.81 1wuzA10 ASP 102 HA 0.00 0.23 0.69 -0.75 4.63 4.81 1wuzA10 ASP 102 HB2 0.00 -0.03 0.07 -0.04 2.71 2.71 1wuzA10 ASP 102 HB3 0.00 0.02 0.09 -0.04 2.70 2.77 1wuzA10 ASN 103 H 0.00 0.21 -0.90 -0.55 8.53 7.30 1wuzA10 ASN 103 HA 0.00 0.05 0.11 -0.75 4.76 4.18 1wuzA10 ASN 103 HB2 0.00 -0.01 0.04 -0.04 2.88 2.88 1wuzA10 ASN 103 HB3 0.00 0.12 0.03 -0.04 2.79 2.90 1wuzA10 ASN 103 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 1wuzA10 ASN 103 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.68