============================================================================= 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 17.123 -1.138 -0.850 -99.200 -91.000 TYR 7 0.840 15.074 -8.208 0.975 -99.200 -91.000 HIS 15 0.900 25.017 -23.496 0.815 -99.200 -91.000 PHE 18 1.000 19.462 -10.329 8.503 -99.200 -91.000 PHE 38 1.000 5.793 -13.775 1.795 -99.200 -91.000 PHE 59 1.000 15.864 -18.946 4.203 -99.200 -91.000 HIS 79 0.900 17.232 -7.202 -11.381 -99.200 -91.000 PHE 91 1.000 4.516 -8.134 -0.939 -99.200 -91.000 HIS 92 0.900 10.822 -4.668 -8.384 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wuzA12 GLY 1 HA2 0.02 0.01 0.14 -0.51 4.01 3.67 1wuzA12 GLY 1 HA3 0.02 -0.16 0.20 -0.51 4.01 3.56 1wuzA12 ASN 2 H 0.04 0.02 0.06 -0.55 8.53 8.11 1wuzA12 ASN 2 HA 0.05 -0.13 0.44 -0.75 4.76 4.36 1wuzA12 ASN 2 HB2 0.06 0.23 0.25 -0.04 2.88 3.38 1wuzA12 ASN 2 HB3 0.05 -0.05 0.10 -0.04 2.79 2.85 1wuzA12 ASN 2 HD21 0.04 0.12 -0.14 -0.04 7.03 7.00 1wuzA12 ASN 2 HD22 0.03 -0.04 -0.10 -0.04 7.74 7.59 1wuzA12 SER 3 H 0.09 0.01 0.10 -0.55 8.46 8.11 1wuzA12 SER 3 HA 0.18 0.31 0.66 -0.75 4.49 4.88 1wuzA12 SER 3 HB2 0.21 -0.23 0.32 -0.04 3.95 4.22 1wuzA12 SER 3 HB3 0.17 0.22 -0.03 -0.04 3.93 4.24 1wuzA12 GLN 4 H 0.08 0.07 0.08 -0.55 8.47 8.16 1wuzA12 GLN 4 HA 0.05 0.09 0.73 -0.75 4.36 4.48 1wuzA12 GLN 4 HB2 -0.03 0.04 0.01 -0.04 2.15 2.13 1wuzA12 GLN 4 HB3 -0.02 -0.04 0.10 -0.04 2.02 2.02 1wuzA12 GLN 4 HG2 0.05 0.03 0.21 -0.04 2.40 2.66 1wuzA12 GLN 4 HG3 0.03 0.03 0.07 -0.04 2.39 2.48 1wuzA12 GLN 4 HE21 0.04 0.08 0.06 -0.04 6.97 7.11 1wuzA12 GLN 4 HE22 0.03 0.02 0.08 -0.04 7.69 7.77 1wuzA12 ILE 5 H 0.06 0.53 0.31 -0.55 8.25 8.60 1wuzA12 ILE 5 HA 0.04 0.14 0.92 -0.75 4.18 4.52 1wuzA12 ILE 5 HB -0.00 0.03 0.02 -0.04 1.89 1.90 1wuzA12 ILE 5 HG12 0.11 0.05 -0.52 -0.04 1.49 1.10 1wuzA12 ILE 5 HG13 0.06 -0.01 -0.26 -0.04 1.21 0.97 1wuzA12 ILE 5 HG23 0.09 -0.01 -0.08 -0.04 0.93 0.89 1wuzA12 ILE 5 HD13 0.06 0.05 -0.27 -0.04 0.88 0.67 1wuzA12 HIS 6 H -0.26 0.25 0.19 -0.55 8.41 8.05 1wuzA12 HIS 6 HA -0.41 -0.03 0.95 -0.75 4.63 4.39 1wuzA12 HIS 6 HB2 -0.09 0.16 0.18 -0.04 3.26 3.46 1wuzA12 HIS 6 HB3 -0.12 -0.04 -0.05 -0.04 3.20 2.95 1wuzA12 HIS 6 HD2 -0.04 0.00 -0.12 -0.04 6.97 6.76 1wuzA12 HIS 6 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 1wuzA12 TYR 7 H -0.16 0.41 0.20 -0.55 8.29 8.18 1wuzA12 TYR 7 HA -0.04 0.19 0.95 -0.75 4.56 4.90 1wuzA12 TYR 7 HB2 -0.01 -0.03 -0.20 -0.04 3.06 2.78 1wuzA12 TYR 7 HB3 -0.03 0.18 -0.31 -0.04 2.98 2.78 1wuzA12 TYR 7 HD2 -0.06 0.16 -0.35 -0.04 7.15 6.86 1wuzA12 TYR 7 HE2 -0.04 0.06 -0.27 -0.04 6.85 6.55 1wuzA12 SER 8 H 0.18 0.40 0.25 -0.55 8.46 8.75 1wuzA12 SER 8 HA 0.10 0.16 1.04 -0.75 4.49 5.04 1wuzA12 SER 8 HB2 0.11 -0.00 0.19 -0.04 3.95 4.21 1wuzA12 SER 8 HB3 0.08 0.01 0.00 -0.04 3.93 3.98 1wuzA12 ILE 9 H 0.07 0.49 0.17 -0.55 8.25 8.43 1wuzA12 ILE 9 HA 0.09 0.30 1.01 -0.75 4.18 4.82 1wuzA12 ILE 9 HB 0.07 -0.01 -0.10 -0.04 1.89 1.81 1wuzA12 ILE 9 HG12 0.04 -0.03 -0.46 -0.04 1.49 1.00 1wuzA12 ILE 9 HG13 0.06 0.11 -0.06 -0.04 1.21 1.28 1wuzA12 ILE 9 HG23 0.05 -0.04 -0.14 -0.04 0.93 0.77 1wuzA12 ILE 9 HD13 0.04 -0.03 -0.14 -0.04 0.88 0.70 1wuzA12 PRO 10 HA 0.03 -0.07 0.71 -0.51 4.44 4.60 1wuzA12 PRO 10 HB2 0.02 0.12 0.07 -0.04 2.28 2.45 1wuzA12 PRO 10 HB3 0.03 0.00 0.18 -0.04 2.02 2.19 1wuzA12 PRO 10 HG2 0.04 -0.01 0.11 -0.04 2.03 2.13 1wuzA12 PRO 10 HG3 0.04 0.02 0.10 -0.04 2.03 2.14 1wuzA12 PRO 10 HD2 0.08 0.16 0.28 -0.04 3.68 4.15 1wuzA12 PRO 10 HD3 0.07 0.16 0.12 -0.04 3.65 3.96 1wuzA12 GLU 11 H 0.02 0.17 0.10 -0.55 8.60 8.34 1wuzA12 GLU 11 HA 0.01 0.07 0.33 -0.75 4.29 3.94 1wuzA12 GLU 11 HB2 0.01 0.04 0.03 -0.04 2.09 2.12 1wuzA12 GLU 11 HB3 0.01 -0.10 0.04 -0.04 1.99 1.90 1wuzA12 GLU 11 HG2 0.01 0.05 0.04 -0.04 2.34 2.39 1wuzA12 GLU 11 HG3 0.01 -0.03 -0.11 -0.04 2.34 2.17 1wuzA12 GLU 12 H 0.01 0.32 -0.11 -0.55 8.60 8.27 1wuzA12 GLU 12 HA -0.01 -0.16 0.17 -0.75 4.29 3.53 1wuzA12 GLU 12 HB2 -0.00 -0.11 -0.17 -0.04 2.09 1.76 1wuzA12 GLU 12 HB3 -0.00 0.28 0.17 -0.04 1.99 2.40 1wuzA12 GLU 12 HG2 -0.02 0.01 0.15 -0.04 2.34 2.44 1wuzA12 GLU 12 HG3 -0.01 -0.13 0.09 -0.04 2.34 2.25 1wuzA12 ALA 13 H 0.01 0.00 -0.24 -0.55 8.40 7.62 1wuzA12 ALA 13 HA 0.01 0.08 0.53 -0.75 4.34 4.21 1wuzA12 ALA 13 HB3 0.04 0.08 0.05 -0.04 1.41 1.53 1wuzA12 LYS 14 H -0.02 0.19 0.22 -0.55 8.42 8.25 1wuzA12 LYS 14 HA -0.19 0.01 0.30 -0.75 4.32 3.68 1wuzA12 LYS 14 HB2 -0.02 -0.00 0.07 -0.04 1.87 1.89 1wuzA12 LYS 14 HB3 -0.05 0.05 0.05 -0.04 1.79 1.80 1wuzA12 LYS 14 HG2 -0.08 -0.00 0.07 -0.04 1.46 1.40 1wuzA12 LYS 14 HG3 -0.03 0.04 0.08 -0.04 1.46 1.51 1wuzA12 LYS 14 HD2 -0.02 0.03 0.03 -0.04 1.69 1.69 1wuzA12 LYS 14 HD3 -0.09 -0.05 0.07 -0.04 1.68 1.57 1wuzA12 LYS 14 HE2 -0.06 -0.03 0.03 -0.04 2.99 2.89 1wuzA12 LYS 14 HE3 -0.03 0.02 0.03 -0.04 2.99 2.97 1wuzA12 HIS 15 H -0.30 0.10 0.13 -0.55 8.41 7.79 1wuzA12 HIS 15 HA 0.07 0.05 0.45 -0.75 4.63 4.44 1wuzA12 HIS 15 HB2 0.03 -0.01 0.15 -0.04 3.26 3.39 1wuzA12 HIS 15 HB3 0.05 0.07 0.01 -0.04 3.20 3.28 1wuzA12 HIS 15 HD2 0.04 0.10 -0.06 -0.04 6.97 7.00 1wuzA12 HIS 15 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 1wuzA12 GLY 16 H 0.21 0.24 0.29 -0.55 8.43 8.63 1wuzA12 GLY 16 HA2 0.22 0.04 0.35 -0.51 4.01 4.11 1wuzA12 GLY 16 HA3 0.06 0.16 0.73 -0.51 4.01 4.44 1wuzA12 THR 17 H 0.11 0.34 -0.05 -0.55 8.28 8.13 1wuzA12 THR 17 HA 0.10 0.03 0.39 -0.75 4.39 4.15 1wuzA12 THR 17 HB 0.07 -0.00 0.02 -0.04 4.32 4.36 1wuzA12 THR 17 HG23 0.09 0.02 0.03 -0.04 1.22 1.32 1wuzA12 PHE 18 H 0.21 0.07 0.19 -0.55 8.34 8.26 1wuzA12 PHE 18 HA 0.04 0.05 0.46 -0.75 4.62 4.41 1wuzA12 PHE 18 HB2 0.01 0.00 0.14 -0.04 3.15 3.26 1wuzA12 PHE 18 HB3 0.01 0.03 0.11 -0.04 3.06 3.16 1wuzA12 PHE 18 HD2 -0.00 0.07 -0.25 -0.04 7.28 7.06 1wuzA12 PHE 18 HE2 -0.03 0.01 -0.13 -0.04 7.38 7.19 1wuzA12 PHE 18 HZ -0.05 -0.03 -0.12 -0.04 7.32 7.07 1wuzA12 VAL 19 H -0.72 0.18 0.35 -0.55 8.24 7.50 1wuzA12 VAL 19 HA 0.07 0.30 0.88 -0.75 4.13 4.63 1wuzA12 VAL 19 HB -0.23 -0.05 -0.01 -0.04 2.12 1.79 1wuzA12 VAL 19 HG13 0.13 -0.04 -0.29 -0.04 0.97 0.74 1wuzA12 VAL 19 HG23 -0.02 -0.00 -0.52 -0.04 0.95 0.37 1wuzA12 GLY 20 H -0.80 0.23 0.37 -0.55 8.43 7.69 1wuzA12 GLY 20 HA2 0.02 0.16 0.41 -0.51 4.01 4.09 1wuzA12 GLY 20 HA3 -0.36 0.07 0.44 -0.51 4.01 3.66 1wuzA12 ARG 21 H -0.19 0.28 0.08 -0.55 8.46 8.09 1wuzA12 ARG 21 HA -0.23 0.21 1.09 -0.75 4.34 4.65 1wuzA12 ARG 21 HB2 -0.04 0.03 0.23 -0.04 1.90 2.09 1wuzA12 ARG 21 HB3 -0.05 -0.01 0.16 -0.04 1.80 1.86 1wuzA12 ARG 21 HG2 0.11 -0.04 -0.29 -0.04 1.67 1.42 1wuzA12 ARG 21 HG3 0.07 0.06 0.02 -0.04 1.67 1.78 1wuzA12 ARG 21 HD2 0.02 0.00 0.03 -0.04 3.22 3.23 1wuzA12 ARG 21 HD3 0.07 0.05 -0.01 -0.04 3.22 3.29 1wuzA12 ILE 22 H -0.43 0.16 -0.06 -0.55 8.25 7.36 1wuzA12 ILE 22 HA 0.06 0.10 0.25 -0.75 4.18 3.83 1wuzA12 ILE 22 HB -0.13 -0.02 -0.07 -0.04 1.89 1.63 1wuzA12 ILE 22 HG12 0.12 0.04 -0.37 -0.04 1.49 1.23 1wuzA12 ILE 22 HG13 0.18 0.05 -0.10 -0.04 1.21 1.31 1wuzA12 ILE 22 HG23 -0.13 0.01 -0.16 -0.04 0.93 0.61 1wuzA12 ILE 22 HD13 0.25 -0.00 -0.17 -0.04 0.88 0.93 1wuzA12 ALA 23 H -0.15 0.48 -0.08 -0.55 8.40 8.10 1wuzA12 ALA 23 HA -0.17 0.12 0.44 -0.75 4.34 3.97 1wuzA12 ALA 23 HB3 -0.17 0.01 0.06 -0.04 1.41 1.28 1wuzA12 GLN 24 H -0.09 0.09 -0.10 -0.55 8.47 7.83 1wuzA12 GLN 24 HA -0.04 0.06 0.37 -0.75 4.36 4.00 1wuzA12 GLN 24 HB2 -0.04 -0.04 0.14 -0.04 2.15 2.17 1wuzA12 GLN 24 HB3 -0.03 0.05 0.07 -0.04 2.02 2.08 1wuzA12 GLN 24 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.35 1wuzA12 GLN 24 HG3 -0.01 0.05 0.02 -0.04 2.39 2.41 1wuzA12 GLN 24 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 1wuzA12 GLN 24 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.62 1wuzA12 ASP 25 H -0.04 0.56 -0.30 -0.55 8.40 8.07 1wuzA12 ASP 25 HA -0.00 0.07 0.48 -0.75 4.63 4.42 1wuzA12 ASP 25 HB2 0.07 0.04 -0.01 -0.04 2.71 2.77 1wuzA12 ASP 25 HB3 0.04 -0.01 0.04 -0.04 2.70 2.73 1wuzA12 LEU 26 H -0.08 0.15 -0.37 -0.55 8.37 7.51 1wuzA12 LEU 26 HA -0.16 0.07 0.49 -0.75 4.35 4.00 1wuzA12 LEU 26 HB2 -0.22 0.05 0.29 -0.04 1.64 1.72 1wuzA12 LEU 26 HB3 -0.31 -0.06 -0.11 -0.04 1.64 1.12 1wuzA12 LEU 26 HG -1.84 0.02 -0.02 -0.04 1.64 -0.25 1wuzA12 LEU 26 HD13 -0.20 -0.04 -0.08 -0.04 0.93 0.57 1wuzA12 LEU 26 HD23 -0.44 -0.05 -0.14 -0.04 0.89 0.23 1wuzA12 GLY 27 H -0.07 0.57 -0.01 -0.55 8.43 8.37 1wuzA12 GLY 27 HA2 -0.02 -0.00 0.25 -0.51 4.01 3.73 1wuzA12 GLY 27 HA3 -0.00 0.17 0.69 -0.51 4.01 4.35 1wuzA12 LEU 28 H -0.07 0.23 0.08 -0.55 8.37 8.07 1wuzA12 LEU 28 HA -0.01 0.21 0.81 -0.75 4.35 4.60 1wuzA12 LEU 28 HB2 -0.05 -0.03 -0.17 -0.04 1.64 1.34 1wuzA12 LEU 28 HB3 0.02 0.11 -0.06 -0.04 1.64 1.68 1wuzA12 LEU 28 HG -0.07 0.05 -0.53 -0.04 1.64 1.05 1wuzA12 LEU 28 HD13 -0.18 0.02 -0.03 -0.04 0.93 0.70 1wuzA12 LEU 28 HD23 0.11 0.02 -0.17 -0.04 0.89 0.82 1wuzA12 GLU 29 H -0.02 0.20 0.09 -0.55 8.60 8.33 1wuzA12 GLU 29 HA -0.04 0.19 0.71 -0.75 4.29 4.39 1wuzA12 GLU 29 HB2 -0.01 0.11 0.09 -0.04 2.09 2.23 1wuzA12 GLU 29 HB3 -0.02 -0.17 -0.04 -0.04 1.99 1.72 1wuzA12 GLU 29 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 1wuzA12 GLU 29 HG3 -0.01 0.09 -0.02 -0.04 2.34 2.35 1wuzA12 LEU 30 H -0.06 0.26 0.16 -0.55 8.37 8.18 1wuzA12 LEU 30 HA -0.12 0.06 0.41 -0.75 4.35 3.94 1wuzA12 LEU 30 HB2 -0.04 0.01 0.07 -0.04 1.64 1.63 1wuzA12 LEU 30 HB3 -0.06 0.21 0.19 -0.04 1.64 1.94 1wuzA12 LEU 30 HG -0.05 -0.04 0.07 -0.04 1.64 1.58 1wuzA12 LEU 30 HD13 -0.04 -0.05 -0.20 -0.04 0.93 0.60 1wuzA12 LEU 30 HD23 -0.10 -0.03 -0.13 -0.04 0.89 0.59 1wuzA12 THR 31 H -0.03 0.06 -0.35 -0.55 8.28 7.41 1wuzA12 THR 31 HA -0.02 0.15 0.56 -0.75 4.39 4.34 1wuzA12 THR 31 HB -0.01 0.07 0.12 -0.04 4.32 4.46 1wuzA12 THR 31 HG23 -0.01 0.01 0.00 -0.04 1.22 1.18 1wuzA12 GLU 32 H -0.03 0.37 -0.57 -0.55 8.60 7.82 1wuzA12 GLU 32 HA 0.01 0.23 0.87 -0.75 4.29 4.65 1wuzA12 GLU 32 HB2 -0.00 0.03 0.09 -0.04 2.09 2.16 1wuzA12 GLU 32 HB3 0.02 0.09 0.06 -0.04 1.99 2.12 1wuzA12 GLU 32 HG2 -0.00 -0.10 -0.36 -0.04 2.34 1.84 1wuzA12 GLU 32 HG3 0.00 -0.07 -0.01 -0.04 2.34 2.22 1wuzA12 LEU 33 H -0.05 0.11 -0.06 -0.55 8.37 7.82 1wuzA12 LEU 33 HA 0.05 0.16 0.37 -0.75 4.35 4.18 1wuzA12 LEU 33 HB2 -0.15 0.07 0.16 -0.04 1.64 1.67 1wuzA12 LEU 33 HB3 -0.17 -0.00 -0.08 -0.04 1.64 1.35 1wuzA12 LEU 33 HG -0.85 0.06 -0.08 -0.04 1.64 0.73 1wuzA12 LEU 33 HD13 -0.20 -0.03 -0.28 -0.04 0.93 0.38 1wuzA12 LEU 33 HD23 -0.77 -0.03 -0.12 -0.04 0.89 -0.06 1wuzA12 VAL 34 H -0.00 0.15 -0.17 -0.55 8.24 7.67 1wuzA12 VAL 34 HA 0.05 0.03 0.37 -0.75 4.13 3.83 1wuzA12 VAL 34 HB 0.01 0.04 0.05 -0.04 2.12 2.17 1wuzA12 VAL 34 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 1wuzA12 VAL 34 HG23 0.01 -0.01 0.04 -0.04 0.95 0.96 1wuzA12 PRO 35 HA 0.03 0.05 0.42 -0.51 4.44 4.43 1wuzA12 PRO 35 HB2 0.03 0.07 0.01 -0.04 2.28 2.35 1wuzA12 PRO 35 HB3 0.02 -0.04 0.09 -0.04 2.02 2.05 1wuzA12 PRO 35 HG2 0.03 0.27 0.02 -0.04 2.03 2.31 1wuzA12 PRO 35 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1wuzA12 PRO 35 HD2 0.02 -0.20 -0.73 -0.04 3.68 2.73 1wuzA12 PRO 35 HD3 0.02 0.10 -0.03 -0.04 3.65 3.70 1wuzA12 ARG 36 H 0.07 0.11 -0.76 -0.55 8.46 7.33 1wuzA12 ARG 36 HA 0.07 0.28 0.71 -0.75 4.34 4.64 1wuzA12 ARG 36 HB2 0.14 -0.09 0.19 -0.04 1.90 2.11 1wuzA12 ARG 36 HB3 0.19 -0.10 0.04 -0.04 1.80 1.89 1wuzA12 ARG 36 HG2 0.09 0.36 0.15 -0.04 1.67 2.23 1wuzA12 ARG 36 HG3 0.07 -0.02 0.03 -0.04 1.67 1.71 1wuzA12 ARG 36 HD2 0.09 -0.17 -0.23 -0.04 3.22 2.87 1wuzA12 ARG 36 HD3 0.18 -0.05 -0.08 -0.04 3.22 3.23 1wuzA12 LEU 37 H 0.08 0.19 -0.57 -0.55 8.37 7.53 1wuzA12 LEU 37 HA 0.07 0.01 0.36 -0.75 4.35 4.04 1wuzA12 LEU 37 HB2 0.04 0.22 -0.22 -0.04 1.64 1.63 1wuzA12 LEU 37 HB3 0.03 -0.10 0.23 -0.04 1.64 1.76 1wuzA12 LEU 37 HG 0.02 -0.09 -0.01 -0.04 1.64 1.52 1wuzA12 LEU 37 HD13 0.03 -0.01 0.04 -0.04 0.93 0.94 1wuzA12 LEU 37 HD23 0.03 0.05 -0.05 -0.04 0.89 0.89 1wuzA12 PHE 38 H 0.23 0.26 -0.06 -0.55 8.34 8.22 1wuzA12 PHE 38 HA 0.06 0.12 0.48 -0.75 4.62 4.53 1wuzA12 PHE 38 HB2 0.04 0.07 0.02 -0.04 3.15 3.24 1wuzA12 PHE 38 HB3 0.03 -0.10 -0.08 -0.04 3.06 2.86 1wuzA12 PHE 38 HD2 0.06 0.03 -0.17 -0.04 7.28 7.16 1wuzA12 PHE 38 HE2 0.02 -0.03 -0.16 -0.04 7.38 7.17 1wuzA12 PHE 38 HZ -0.07 -0.02 -0.17 -0.04 7.32 7.01 1wuzA12 ARG 39 H -0.48 0.34 0.27 -0.55 8.46 8.03 1wuzA12 ARG 39 HA 0.02 0.01 0.66 -0.75 4.34 4.28 1wuzA12 ARG 39 HB2 -0.04 0.16 -0.24 -0.04 1.90 1.74 1wuzA12 ARG 39 HB3 -0.07 -0.11 0.01 -0.04 1.80 1.59 1wuzA12 ARG 39 HG2 0.00 -0.11 0.19 -0.04 1.67 1.71 1wuzA12 ARG 39 HG3 0.01 0.06 0.07 -0.04 1.67 1.78 1wuzA12 ARG 39 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.15 1wuzA12 ARG 39 HD3 -0.03 -0.01 -0.04 -0.04 3.22 3.10 1wuzA12 VAL 40 H -0.01 0.24 0.25 -0.55 8.24 8.18 1wuzA12 VAL 40 HA -0.06 0.12 1.10 -0.75 4.13 4.53 1wuzA12 VAL 40 HB -0.00 0.03 0.12 -0.04 2.12 2.22 1wuzA12 VAL 40 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1wuzA12 VAL 40 HG23 0.05 -0.06 -0.24 -0.04 0.95 0.66 1wuzA12 ALA 41 H -0.02 0.45 0.36 -0.55 8.40 8.64 1wuzA12 ALA 41 HA -0.01 0.22 0.65 -0.75 4.34 4.44 1wuzA12 ALA 41 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.36 1wuzA12 SER 42 H -0.01 0.35 0.29 -0.55 8.46 8.55 1wuzA12 SER 42 HA -0.00 0.13 0.74 -0.75 4.49 4.60 1wuzA12 SER 42 HB2 0.02 0.23 0.27 -0.04 3.95 4.43 1wuzA12 SER 42 HB3 0.01 -0.00 -0.20 -0.04 3.93 3.70 1wuzA12 LYS 43 H 0.01 0.18 0.16 -0.55 8.42 8.21 1wuzA12 LYS 43 HA -0.01 0.21 0.58 -0.75 4.32 4.34 1wuzA12 LYS 43 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.89 1wuzA12 LYS 43 HB3 -0.01 0.07 0.01 -0.04 1.79 1.83 1wuzA12 LYS 43 HG2 -0.02 0.06 0.01 -0.04 1.46 1.47 1wuzA12 LYS 43 HG3 -0.02 -0.04 -0.08 -0.04 1.46 1.28 1wuzA12 LYS 43 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.58 1wuzA12 LYS 43 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 1wuzA12 LYS 43 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1wuzA12 LYS 43 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 1wuzA12 ASP 44 H 0.02 -0.06 -0.03 -0.55 8.40 7.78 1wuzA12 ASP 44 HA 0.01 0.16 0.47 -0.75 4.63 4.52 1wuzA12 ASP 44 HB2 0.03 -0.09 0.21 -0.04 2.71 2.82 1wuzA12 ASP 44 HB3 0.02 0.07 0.08 -0.04 2.70 2.82 1wuzA12 ARG 45 H 0.01 -0.12 0.05 -0.55 8.46 7.85 1wuzA12 ARG 45 HA 0.01 0.34 0.88 -0.75 4.34 4.82 1wuzA12 ARG 45 HB2 0.01 0.03 -0.07 -0.04 1.90 1.84 1wuzA12 ARG 45 HB3 0.01 -0.14 -0.06 -0.04 1.80 1.58 1wuzA12 ARG 45 HG2 0.01 0.02 0.01 -0.04 1.67 1.67 1wuzA12 ARG 45 HG3 0.01 0.06 0.15 -0.04 1.67 1.84 1wuzA12 ARG 45 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 1wuzA12 ARG 45 HD3 0.01 0.01 0.03 -0.04 3.22 3.22 1wuzA12 GLY 46 H 0.01 -0.18 -0.03 -0.55 8.43 7.68 1wuzA12 GLY 46 HA2 0.00 -0.22 0.45 -0.51 4.01 3.73 1wuzA12 GLY 46 HA3 0.00 0.26 0.54 -0.51 4.01 4.31 1wuzA12 ASP 47 H 0.01 -0.04 -0.65 -0.55 8.40 7.17 1wuzA12 ASP 47 HA 0.00 0.23 0.78 -0.75 4.63 4.89 1wuzA12 ASP 47 HB2 0.01 0.08 -0.17 -0.04 2.71 2.59 1wuzA12 ASP 47 HB3 0.01 -0.04 0.14 -0.04 2.70 2.76 1wuzA12 LEU 48 H 0.00 0.10 -0.13 -0.55 8.37 7.79 1wuzA12 LEU 48 HA 0.02 0.19 0.75 -0.75 4.35 4.55 1wuzA12 LEU 48 HB2 0.00 -0.01 -0.02 -0.04 1.64 1.57 1wuzA12 LEU 48 HB3 0.01 0.05 -0.10 -0.04 1.64 1.56 1wuzA12 LEU 48 HG 0.01 -0.13 -0.22 -0.04 1.64 1.26 1wuzA12 LEU 48 HD13 0.02 -0.01 0.00 -0.04 0.93 0.89 1wuzA12 LEU 48 HD23 0.02 0.03 -0.03 -0.04 0.89 0.86 1wuzA12 LEU 49 H -0.03 0.10 0.03 -0.55 8.37 7.93 1wuzA12 LEU 49 HA -0.08 0.02 0.48 -0.75 4.35 4.02 1wuzA12 LEU 49 HB2 -0.05 -0.08 -0.21 -0.04 1.64 1.26 1wuzA12 LEU 49 HB3 -0.19 0.18 0.08 -0.04 1.64 1.68 1wuzA12 LEU 49 HG -0.01 -0.08 0.10 -0.04 1.64 1.60 1wuzA12 LEU 49 HD13 0.01 -0.04 -0.41 -0.04 0.93 0.45 1wuzA12 LEU 49 HD23 -0.02 0.01 -0.38 -0.04 0.89 0.47 1wuzA12 GLU 50 H -0.60 0.57 0.12 -0.55 8.60 8.14 1wuzA12 GLU 50 HA -0.20 0.08 0.56 -0.75 4.29 3.99 1wuzA12 GLU 50 HB2 -0.31 -0.02 -0.24 -0.04 2.09 1.47 1wuzA12 GLU 50 HB3 -0.11 0.05 -0.12 -0.04 1.99 1.77 1wuzA12 GLU 50 HG2 -0.05 0.15 0.19 -0.04 2.34 2.59 1wuzA12 GLU 50 HG3 0.02 0.01 -0.14 -0.04 2.34 2.19 1wuzA12 VAL 51 H -0.07 0.19 0.07 -0.55 8.24 7.89 1wuzA12 VAL 51 HA -0.17 0.15 0.80 -0.75 4.13 4.16 1wuzA12 VAL 51 HB 0.06 -0.01 -0.13 -0.04 2.12 2.00 1wuzA12 VAL 51 HG13 0.26 0.02 -0.08 -0.04 0.97 1.13 1wuzA12 VAL 51 HG23 -0.10 -0.01 -0.37 -0.04 0.95 0.42 1wuzA12 ASN 52 H 0.12 0.58 0.18 -0.55 8.53 8.87 1wuzA12 ASN 52 HA 0.20 0.22 0.94 -0.75 4.76 5.36 1wuzA12 ASN 52 HB2 0.35 0.14 0.08 -0.04 2.88 3.42 1wuzA12 ASN 52 HB3 0.06 -0.19 0.14 -0.04 2.79 2.75 1wuzA12 ASN 52 HD21 -0.32 0.05 -0.02 -0.04 7.03 6.70 1wuzA12 ASN 52 HD22 -0.64 0.04 -0.04 -0.04 7.74 7.07 1wuzA12 LEU 53 H 0.03 0.33 0.13 -0.55 8.37 8.31 1wuzA12 LEU 53 HA -0.09 0.04 0.39 -0.75 4.35 3.94 1wuzA12 LEU 53 HB2 -0.02 0.04 0.02 -0.04 1.64 1.65 1wuzA12 LEU 53 HB3 -0.05 0.09 0.15 -0.04 1.64 1.78 1wuzA12 LEU 53 HG -0.02 -0.03 -0.00 -0.04 1.64 1.55 1wuzA12 LEU 53 HD13 0.03 0.02 0.05 -0.04 0.93 0.99 1wuzA12 LEU 53 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.84 1wuzA12 GLN 54 H -0.01 0.00 -0.53 -0.55 8.47 7.39 1wuzA12 GLN 54 HA -0.02 0.11 0.35 -0.75 4.36 4.04 1wuzA12 GLN 54 HB2 -0.02 -0.07 0.06 -0.04 2.15 2.08 1wuzA12 GLN 54 HB3 -0.02 0.05 -0.06 -0.04 2.02 1.95 1wuzA12 GLN 54 HG2 -0.03 0.04 0.00 -0.04 2.40 2.37 1wuzA12 GLN 54 HG3 -0.02 0.04 0.06 -0.04 2.39 2.42 1wuzA12 GLN 54 HE21 -0.02 0.02 0.00 -0.04 6.97 6.93 1wuzA12 GLN 54 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.64 1wuzA12 ASN 55 H -0.02 0.14 -0.13 -0.55 8.53 7.97 1wuzA12 ASN 55 HA -0.02 0.24 0.70 -0.75 4.76 4.92 1wuzA12 ASN 55 HB2 0.01 -0.03 -0.15 -0.04 2.88 2.67 1wuzA12 ASN 55 HB3 0.02 -0.05 0.10 -0.04 2.79 2.82 1wuzA12 ASN 55 HD21 0.03 -0.05 0.08 -0.04 7.03 7.05 1wuzA12 ASN 55 HD22 0.01 0.03 0.05 -0.04 7.74 7.79 1wuzA12 GLY 56 H -0.06 0.24 0.00 -0.55 8.43 8.07 1wuzA12 GLY 56 HA2 -0.13 0.05 0.25 -0.51 4.01 3.66 1wuzA12 GLY 56 HA3 -0.11 0.01 0.36 -0.51 4.01 3.76 1wuzA12 ILE 57 H -0.05 0.01 -0.45 -0.55 8.25 7.21 1wuzA12 ILE 57 HA -0.23 0.14 0.92 -0.75 4.18 4.25 1wuzA12 ILE 57 HB -0.03 -0.08 0.04 -0.04 1.89 1.78 1wuzA12 ILE 57 HG12 0.01 0.17 -0.06 -0.04 1.49 1.58 1wuzA12 ILE 57 HG13 0.20 0.01 -0.00 -0.04 1.21 1.38 1wuzA12 ILE 57 HG23 -0.51 0.03 -0.10 -0.04 0.93 0.31 1wuzA12 ILE 57 HD13 -0.03 0.00 -0.03 -0.04 0.88 0.78 1wuzA12 LEU 58 H -0.50 0.72 0.38 -0.55 8.37 8.42 1wuzA12 LEU 58 HA -0.27 0.15 0.82 -0.75 4.35 4.31 1wuzA12 LEU 58 HB2 -0.65 -0.16 -0.02 -0.04 1.64 0.77 1wuzA12 LEU 58 HB3 -0.44 -0.05 0.02 -0.04 1.64 1.12 1wuzA12 LEU 58 HG -0.01 -0.01 -0.20 -0.04 1.64 1.38 1wuzA12 LEU 58 HD13 -0.20 0.07 -0.23 -0.04 0.93 0.53 1wuzA12 LEU 58 HD23 -0.10 -0.02 -0.28 -0.04 0.89 0.45 1wuzA12 PHE 59 H -0.53 0.48 0.30 -0.55 8.34 8.03 1wuzA12 PHE 59 HA -0.11 0.37 0.79 -0.75 4.62 4.92 1wuzA12 PHE 59 HB2 -0.01 -0.06 -0.01 -0.04 3.15 3.02 1wuzA12 PHE 59 HB3 -0.06 -0.03 -0.11 -0.04 3.06 2.82 1wuzA12 PHE 59 HD2 -0.03 0.12 -0.13 -0.04 7.28 7.20 1wuzA12 PHE 59 HE2 -0.01 -0.04 -0.49 -0.04 7.38 6.81 1wuzA12 PHE 59 HZ 0.00 0.02 -0.24 -0.04 7.32 7.06 1wuzA12 VAL 60 H 0.19 0.24 0.06 -0.55 8.24 8.18 1wuzA12 VAL 60 HA 0.02 0.10 0.58 -0.75 4.13 4.09 1wuzA12 VAL 60 HB 0.13 -0.23 0.28 -0.04 2.12 2.26 1wuzA12 VAL 60 HG13 0.10 0.02 -0.02 -0.04 0.97 1.02 1wuzA12 VAL 60 HG23 0.06 0.08 -0.04 -0.04 0.95 1.01 1wuzA12 ASN 61 H 0.05 0.44 0.21 -0.55 8.53 8.68 1wuzA12 ASN 61 HA 0.14 0.10 0.58 -0.75 4.76 4.84 1wuzA12 ASN 61 HB2 0.03 -0.02 -0.44 -0.04 2.88 2.41 1wuzA12 ASN 61 HB3 0.00 -0.04 -0.36 -0.04 2.79 2.35 1wuzA12 ASN 61 HD21 0.33 0.05 -0.05 -0.04 7.03 7.31 1wuzA12 ASN 61 HD22 0.13 -0.01 -0.06 -0.04 7.74 7.76 1wuzA12 SER 62 H 0.13 0.15 0.06 -0.55 8.46 8.26 1wuzA12 SER 62 HA 0.06 0.10 0.40 -0.75 4.49 4.29 1wuzA12 SER 62 HB2 0.03 0.14 -0.22 -0.04 3.95 3.86 1wuzA12 SER 62 HB3 0.04 -0.03 0.01 -0.04 3.93 3.92 1wuzA12 ARG 63 H 0.06 0.22 0.13 -0.55 8.46 8.32 1wuzA12 ARG 63 HA 0.09 0.04 0.68 -0.75 4.34 4.39 1wuzA12 ARG 63 HB2 0.04 0.07 0.10 -0.04 1.90 2.07 1wuzA12 ARG 63 HB3 0.04 -0.08 0.05 -0.04 1.80 1.78 1wuzA12 ARG 63 HG2 0.05 0.03 0.01 -0.04 1.67 1.72 1wuzA12 ARG 63 HG3 0.08 -0.03 -0.03 -0.04 1.67 1.65 1wuzA12 ARG 63 HD2 0.04 0.05 0.05 -0.04 3.22 3.31 1wuzA12 ARG 63 HD3 0.04 0.00 0.10 -0.04 3.22 3.31 1wuzA12 ILE 64 H 0.03 0.17 0.22 -0.55 8.25 8.12 1wuzA12 ILE 64 HA 0.02 0.27 0.84 -0.75 4.18 4.56 1wuzA12 ILE 64 HB 0.01 -0.05 0.06 -0.04 1.89 1.88 1wuzA12 ILE 64 HG12 0.05 0.15 -0.11 -0.04 1.49 1.53 1wuzA12 ILE 64 HG13 0.04 0.06 -0.02 -0.04 1.21 1.24 1wuzA12 ILE 64 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.89 1wuzA12 ILE 64 HD13 0.03 0.02 -0.33 -0.04 0.88 0.57 1wuzA12 ASP 65 H 0.01 0.04 0.10 -0.55 8.40 8.00 1wuzA12 ASP 65 HA -0.00 0.05 0.46 -0.75 4.63 4.38 1wuzA12 ASP 65 HB2 -0.01 0.12 0.15 -0.04 2.71 2.93 1wuzA12 ASP 65 HB3 0.01 -0.07 0.08 -0.04 2.70 2.67 1wuzA12 ARG 66 H 0.00 0.21 0.20 -0.55 8.46 8.32 1wuzA12 ARG 66 HA 0.01 0.02 0.38 -0.75 4.34 4.00 1wuzA12 ARG 66 HB2 0.00 0.02 0.06 -0.04 1.90 1.95 1wuzA12 ARG 66 HB3 0.00 0.04 0.09 -0.04 1.80 1.90 1wuzA12 ARG 66 HG2 0.00 0.15 0.05 -0.04 1.67 1.83 1wuzA12 ARG 66 HG3 0.01 -0.08 0.09 -0.04 1.67 1.65 1wuzA12 ARG 66 HD2 0.00 -0.11 0.03 -0.04 3.22 3.11 1wuzA12 ARG 66 HD3 0.00 0.04 0.05 -0.04 3.22 3.27 1wuzA12 GLU 67 H 0.01 -0.08 -0.51 -0.55 8.60 7.47 1wuzA12 GLU 67 HA 0.01 0.18 0.36 -0.75 4.29 4.08 1wuzA12 GLU 67 HB2 0.01 -0.09 0.01 -0.04 2.09 1.98 1wuzA12 GLU 67 HB3 0.01 0.03 -0.13 -0.04 1.99 1.86 1wuzA12 GLU 67 HG2 0.01 0.06 -0.02 -0.04 2.34 2.35 1wuzA12 GLU 67 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 1wuzA12 GLU 68 H 0.01 -0.08 -0.31 -0.55 8.60 7.68 1wuzA12 GLU 68 HA 0.02 0.16 0.49 -0.75 4.29 4.20 1wuzA12 GLU 68 HB2 0.02 -0.18 -0.00 -0.04 2.09 1.89 1wuzA12 GLU 68 HB3 0.02 0.10 -0.12 -0.04 1.99 1.95 1wuzA12 GLU 68 HG2 0.03 -0.07 -0.01 -0.04 2.34 2.25 1wuzA12 GLU 68 HG3 0.02 0.08 -0.01 -0.04 2.34 2.39 1wuzA12 LEU 69 H 0.01 0.43 -0.21 -0.55 8.37 8.06 1wuzA12 LEU 69 HA 0.01 0.05 0.29 -0.75 4.35 3.95 1wuzA12 LEU 69 HB2 0.01 0.20 -0.13 -0.04 1.64 1.68 1wuzA12 LEU 69 HB3 0.01 -0.10 -0.02 -0.04 1.64 1.49 1wuzA12 LEU 69 HG 0.02 0.10 0.12 -0.04 1.64 1.84 1wuzA12 LEU 69 HD13 0.01 -0.02 0.01 -0.04 0.93 0.90 1wuzA12 LEU 69 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.80 1wuzA12 CYS 70 H 0.01 0.02 -0.15 -0.55 8.50 7.82 1wuzA12 CYS 70 HA 0.01 0.18 0.46 -0.75 4.58 4.47 1wuzA12 CYS 70 HB2 0.01 -0.15 -0.12 -0.04 2.97 2.67 1wuzA12 CYS 70 HB3 0.01 0.14 -0.01 -0.04 2.97 3.07 1wuzA12 GLY 71 H 0.01 0.02 0.04 -0.55 8.43 7.95 1wuzA12 GLY 71 HA2 0.01 -0.09 0.36 -0.51 4.01 3.78 1wuzA12 GLY 71 HA3 0.01 0.19 0.47 -0.51 4.01 4.16 1wuzA12 ARG 72 H 0.01 0.67 0.02 -0.55 8.46 8.60 1wuzA12 ARG 72 HA 0.00 0.02 0.31 -0.75 4.34 3.92 1wuzA12 ARG 72 HB2 0.00 -0.09 0.10 -0.04 1.90 1.88 1wuzA12 ARG 72 HB3 0.00 -0.03 0.00 -0.04 1.80 1.74 1wuzA12 ARG 72 HG2 0.00 0.12 0.15 -0.04 1.67 1.90 1wuzA12 ARG 72 HG3 0.00 0.01 0.06 -0.04 1.67 1.71 1wuzA12 ARG 72 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 1wuzA12 ARG 72 HD3 0.00 -0.02 0.02 -0.04 3.22 3.17 1wuzA12 SER 73 H 0.00 0.10 -0.20 -0.55 8.46 7.82 1wuzA12 SER 73 HA 0.00 -0.03 0.31 -0.75 4.49 4.02 1wuzA12 SER 73 HB2 0.00 -0.01 0.01 -0.04 3.95 3.91 1wuzA12 SER 73 HB3 0.00 0.05 -0.22 -0.04 3.93 3.72 1wuzA12 ALA 74 H 0.00 0.10 0.25 -0.55 8.40 8.20 1wuzA12 ALA 74 HA 0.00 0.09 0.33 -0.75 4.34 4.01 1wuzA12 ALA 74 HB3 0.00 -0.02 0.13 -0.04 1.41 1.48 1wuzA12 GLU 75 H -0.00 0.04 -0.23 -0.55 8.60 7.86 1wuzA12 GLU 75 HA -0.00 0.21 0.88 -0.75 4.29 4.62 1wuzA12 GLU 75 HB2 -0.01 0.02 -0.03 -0.04 2.09 2.03 1wuzA12 GLU 75 HB3 -0.00 0.02 -0.00 -0.04 1.99 1.96 1wuzA12 GLU 75 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.32 1wuzA12 GLU 75 HG3 -0.00 -0.03 0.15 -0.04 2.34 2.41 1wuzA12 CYS 76 H -0.01 0.25 0.09 -0.55 8.50 8.29 1wuzA12 CYS 76 HA -0.01 0.15 0.91 -0.75 4.58 4.88 1wuzA12 CYS 76 HB2 -0.00 0.02 0.02 -0.04 2.97 2.97 1wuzA12 CYS 76 HB3 -0.01 0.01 -0.10 -0.04 2.97 2.83 1wuzA12 SER 77 H -0.03 0.19 0.15 -0.55 8.46 8.22 1wuzA12 SER 77 HA -0.09 0.18 0.94 -0.75 4.49 4.77 1wuzA12 SER 77 HB2 -0.19 -0.00 -0.09 -0.04 3.95 3.63 1wuzA12 SER 77 HB3 -0.12 0.03 -0.02 -0.04 3.93 3.78 1wuzA12 ILE 78 H -0.18 0.36 0.18 -0.55 8.25 8.06 1wuzA12 ILE 78 HA -0.18 0.14 0.98 -0.75 4.18 4.38 1wuzA12 ILE 78 HB -0.06 0.06 0.13 -0.04 1.89 1.98 1wuzA12 ILE 78 HG12 -0.02 -0.03 -0.10 -0.04 1.49 1.30 1wuzA12 ILE 78 HG13 -0.05 0.10 -0.41 -0.04 1.21 0.81 1wuzA12 ILE 78 HG23 -0.02 -0.04 -0.09 -0.04 0.93 0.74 1wuzA12 ILE 78 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 1wuzA12 HIS 79 H -0.02 0.15 0.21 -0.55 8.41 8.21 1wuzA12 HIS 79 HA 0.03 0.33 1.16 -0.75 4.63 5.39 1wuzA12 HIS 79 HB2 0.02 -0.08 0.10 -0.04 3.26 3.26 1wuzA12 HIS 79 HB3 0.06 0.06 0.10 -0.04 3.20 3.38 1wuzA12 HIS 79 HD2 0.05 0.05 -0.07 -0.04 6.97 6.95 1wuzA12 HIS 79 HE1 0.01 0.03 -0.08 -0.04 7.75 7.67 1wuzA12 LEU 80 H 0.12 0.74 0.46 -0.55 8.37 9.14 1wuzA12 LEU 80 HA 0.04 0.03 0.89 -0.75 4.35 4.55 1wuzA12 LEU 80 HB2 0.03 -0.03 -0.21 -0.04 1.64 1.38 1wuzA12 LEU 80 HB3 0.03 0.00 -0.05 -0.04 1.64 1.58 1wuzA12 LEU 80 HG 0.01 0.23 0.17 -0.04 1.64 2.01 1wuzA12 LEU 80 HD13 0.02 -0.03 -0.17 -0.04 0.93 0.70 1wuzA12 LEU 80 HD23 0.05 -0.00 -0.37 -0.04 0.89 0.53 1wuzA12 GLU 81 H 0.00 0.54 0.34 -0.55 8.60 8.93 1wuzA12 GLU 81 HA -0.02 0.30 1.02 -0.75 4.29 4.83 1wuzA12 GLU 81 HB2 -0.04 -0.09 0.01 -0.04 2.09 1.92 1wuzA12 GLU 81 HB3 -0.07 0.02 -0.11 -0.04 1.99 1.80 1wuzA12 GLU 81 HG2 -0.12 0.01 -0.10 -0.04 2.34 2.09 1wuzA12 GLU 81 HG3 -0.14 0.09 -0.02 -0.04 2.34 2.23 1wuzA12 VAL 82 H 0.03 0.45 0.25 -0.55 8.24 8.42 1wuzA12 VAL 82 HA -0.07 0.06 0.97 -0.75 4.13 4.34 1wuzA12 VAL 82 HB 0.20 -0.05 0.21 -0.04 2.12 2.44 1wuzA12 VAL 82 HG13 -0.38 0.00 -0.07 -0.04 0.97 0.48 1wuzA12 VAL 82 HG23 0.13 0.03 -0.05 -0.04 0.95 1.02 1wuzA12 ILE 83 H -0.12 0.14 0.12 -0.55 8.25 7.85 1wuzA12 ILE 83 HA -0.14 0.09 0.64 -0.75 4.18 4.03 1wuzA12 ILE 83 HB -0.09 -0.03 0.03 -0.04 1.89 1.76 1wuzA12 ILE 83 HG12 -0.06 -0.00 -0.09 -0.04 1.49 1.30 1wuzA12 ILE 83 HG13 -0.08 -0.05 -0.19 -0.04 1.21 0.85 1wuzA12 ILE 83 HG23 -0.07 0.02 -0.11 -0.04 0.93 0.73 1wuzA12 ILE 83 HD13 -0.05 0.03 -0.14 -0.04 0.88 0.68 1wuzA12 VAL 84 H -0.16 0.51 0.40 -0.55 8.24 8.44 1wuzA12 VAL 84 HA -0.10 0.27 0.99 -0.75 4.13 4.53 1wuzA12 VAL 84 HB 0.09 0.16 -0.16 -0.04 2.12 2.17 1wuzA12 VAL 84 HG13 -0.11 -0.04 -0.19 -0.04 0.97 0.60 1wuzA12 VAL 84 HG23 -0.21 -0.01 -0.02 -0.04 0.95 0.67 1wuzA12 ASP 85 H 0.01 0.56 0.17 -0.55 8.40 8.59 1wuzA12 ASP 85 HA -0.02 -0.05 0.83 -0.75 4.63 4.64 1wuzA12 ASP 85 HB2 -0.00 0.07 0.08 -0.04 2.71 2.82 1wuzA12 ASP 85 HB3 0.01 0.00 -0.04 -0.04 2.70 2.64 1wuzA12 ARG 86 H -0.01 -0.00 -0.58 -0.55 8.46 7.32 1wuzA12 ARG 86 HA 0.01 -0.18 0.29 -0.75 4.34 3.71 1wuzA12 ARG 86 HB2 0.02 -0.08 -0.38 -0.04 1.90 1.41 1wuzA12 ARG 86 HB3 0.03 0.19 0.35 -0.04 1.80 2.33 1wuzA12 ARG 86 HG2 0.01 -0.07 0.02 -0.04 1.67 1.59 1wuzA12 ARG 86 HG3 0.01 -0.04 -0.02 -0.04 1.67 1.58 1wuzA12 ARG 86 HD2 0.03 0.08 -0.03 -0.04 3.22 3.26 1wuzA12 ARG 86 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.09 1wuzA12 PRO 87 HA 0.01 -0.00 0.32 -0.51 4.44 4.26 1wuzA12 PRO 87 HB2 -0.02 0.06 -0.14 -0.04 2.28 2.14 1wuzA12 PRO 87 HB3 0.01 0.01 0.05 -0.04 2.02 2.06 1wuzA12 PRO 87 HG2 0.03 0.04 -0.10 -0.04 2.03 1.96 1wuzA12 PRO 87 HG3 0.06 0.04 -0.00 -0.04 2.03 2.09 1wuzA12 PRO 87 HD2 0.11 0.14 0.17 -0.04 3.68 4.06 1wuzA12 PRO 87 HD3 0.07 0.05 0.14 -0.04 3.65 3.86 1wuzA12 LEU 88 H -0.02 0.13 0.12 -0.55 8.37 8.06 1wuzA12 LEU 88 HA -0.05 0.35 0.93 -0.75 4.35 4.83 1wuzA12 LEU 88 HB2 -0.03 -0.05 0.24 -0.04 1.64 1.76 1wuzA12 LEU 88 HB3 -0.04 0.02 0.13 -0.04 1.64 1.71 1wuzA12 LEU 88 HG -0.03 0.02 0.10 -0.04 1.64 1.70 1wuzA12 LEU 88 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1wuzA12 LEU 88 HD23 -0.03 0.01 0.01 -0.04 0.89 0.83 1wuzA12 GLN 89 H -0.13 0.71 0.36 -0.55 8.47 8.87 1wuzA12 GLN 89 HA -0.13 0.01 0.43 -0.75 4.36 3.91 1wuzA12 GLN 89 HB2 -0.23 -0.07 0.15 -0.04 2.15 1.96 1wuzA12 GLN 89 HB3 -0.13 0.14 -0.00 -0.04 2.02 1.99 1wuzA12 GLN 89 HG2 -0.15 -0.11 -0.61 -0.04 2.40 1.49 1wuzA12 GLN 89 HG3 -0.45 0.05 -0.33 -0.04 2.39 1.62 1wuzA12 GLN 89 HE21 -0.67 -0.01 -0.18 -0.04 6.97 6.07 1wuzA12 GLN 89 HE22 -0.06 0.06 -0.08 -0.04 7.69 7.56 1wuzA12 VAL 90 H -0.24 0.17 0.18 -0.55 8.24 7.79 1wuzA12 VAL 90 HA -0.28 0.47 1.03 -0.75 4.13 4.60 1wuzA12 VAL 90 HB -0.15 -0.03 -0.06 -0.04 2.12 1.83 1wuzA12 VAL 90 HG13 -0.10 0.04 -0.23 -0.04 0.97 0.63 1wuzA12 VAL 90 HG23 -0.12 0.00 -0.24 -0.04 0.95 0.55 1wuzA12 PHE 91 H -0.04 0.28 0.27 -0.55 8.34 8.30 1wuzA12 PHE 91 HA 0.02 0.21 1.01 -0.75 4.62 5.11 1wuzA12 PHE 91 HB2 0.01 -0.11 0.14 -0.04 3.15 3.15 1wuzA12 PHE 91 HB3 0.07 0.08 -0.04 -0.04 3.06 3.13 1wuzA12 PHE 91 HD2 -0.02 0.01 -0.02 -0.04 7.28 7.21 1wuzA12 PHE 91 HE2 0.08 0.06 -0.09 -0.04 7.38 7.39 1wuzA12 PHE 91 HZ 0.09 0.03 -0.13 -0.04 7.32 7.26 1wuzA12 HIS 92 H 0.23 0.34 0.26 -0.55 8.41 8.70 1wuzA12 HIS 92 HA 0.04 0.03 0.62 -0.75 4.63 4.56 1wuzA12 HIS 92 HB2 0.05 0.01 0.12 -0.04 3.26 3.41 1wuzA12 HIS 92 HB3 0.04 -0.16 0.28 -0.04 3.20 3.32 1wuzA12 HIS 92 HD2 0.01 -0.02 -0.03 -0.04 6.97 6.88 1wuzA12 HIS 92 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.70 1wuzA12 VAL 93 H 0.17 0.47 0.45 -0.55 8.24 8.77 1wuzA12 VAL 93 HA -0.13 0.36 1.01 -0.75 4.13 4.62 1wuzA12 VAL 93 HB 0.04 -0.06 0.00 -0.04 2.12 2.05 1wuzA12 VAL 93 HG13 -0.22 -0.04 -0.27 -0.04 0.97 0.39 1wuzA12 VAL 93 HG23 0.11 0.03 -0.30 -0.04 0.95 0.75 1wuzA12 GLU 94 H -0.24 0.46 0.34 -0.55 8.60 8.62 1wuzA12 GLU 94 HA -0.07 0.33 1.11 -0.75 4.29 4.90 1wuzA12 GLU 94 HB2 -0.06 0.04 0.06 -0.04 2.09 2.09 1wuzA12 GLU 94 HB3 -0.08 -0.04 0.02 -0.04 1.99 1.86 1wuzA12 GLU 94 HG2 -0.08 0.08 0.02 -0.04 2.34 2.32 1wuzA12 GLU 94 HG3 0.13 0.00 -0.11 -0.04 2.34 2.32 1wuzA12 VAL 95 H -0.08 0.34 0.14 -0.55 8.24 8.09 1wuzA12 VAL 95 HA 0.00 0.25 1.04 -0.75 4.13 4.67 1wuzA12 VAL 95 HB 0.06 0.09 -0.14 -0.04 2.12 2.09 1wuzA12 VAL 95 HG13 0.11 -0.03 -0.25 -0.04 0.97 0.76 1wuzA12 VAL 95 HG23 -0.00 -0.00 -0.08 -0.04 0.95 0.83 1wuzA12 GLU 96 H 0.03 0.44 0.32 -0.55 8.60 8.84 1wuzA12 GLU 96 HA -0.03 0.20 1.03 -0.75 4.29 4.74 1wuzA12 GLU 96 HB2 0.00 -0.00 0.11 -0.04 2.09 2.16 1wuzA12 GLU 96 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 1wuzA12 GLU 96 HG2 -0.04 -0.01 0.05 -0.04 2.34 2.30 1wuzA12 GLU 96 HG3 -0.04 -0.04 -0.04 -0.04 2.34 2.19 1wuzA12 VAL 97 H -0.00 0.38 0.30 -0.55 8.24 8.37 1wuzA12 VAL 97 HA 0.02 0.39 0.70 -0.75 4.13 4.48 1wuzA12 VAL 97 HB 0.01 -0.09 0.02 -0.04 2.12 2.02 1wuzA12 VAL 97 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.89 1wuzA12 VAL 97 HG23 -0.00 0.07 0.20 -0.04 0.95 1.18 1wuzA12 ARG 98 H 0.02 0.24 0.30 -0.55 8.46 8.47 1wuzA12 ARG 98 HA 0.02 0.22 0.99 -0.75 4.34 4.81 1wuzA12 ARG 98 HB2 0.04 0.04 -0.24 -0.04 1.90 1.70 1wuzA12 ARG 98 HB3 0.03 -0.04 0.13 -0.04 1.80 1.88 1wuzA12 ARG 98 HG2 0.02 0.06 0.01 -0.04 1.67 1.72 1wuzA12 ARG 98 HG3 0.03 -0.00 -0.07 -0.04 1.67 1.59 1wuzA12 ARG 98 HD2 0.02 0.02 -0.22 -0.04 3.22 3.00 1wuzA12 ARG 98 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 1wuzA12 ASP 99 H 0.01 0.39 0.17 -0.55 8.40 8.43 1wuzA12 ASP 99 HA 0.01 0.08 0.37 -0.75 4.63 4.33 1wuzA12 ASP 99 HB2 0.01 -0.19 -0.42 -0.04 2.71 2.07 1wuzA12 ASP 99 HB3 0.01 0.10 0.03 -0.04 2.70 2.79 1wuzA12 ILE 100 H 0.01 0.22 0.16 -0.55 8.25 8.09 1wuzA12 ILE 100 HA 0.00 0.21 0.93 -0.75 4.18 4.57 1wuzA12 ILE 100 HB 0.00 0.09 -0.13 -0.04 1.89 1.81 1wuzA12 ILE 100 HG12 0.00 0.06 0.02 -0.04 1.49 1.52 1wuzA12 ILE 100 HG13 0.00 -0.32 0.09 -0.04 1.21 0.95 1wuzA12 ILE 100 HG23 0.00 0.01 -0.28 -0.04 0.93 0.62 1wuzA12 ILE 100 HD13 0.00 0.04 0.12 -0.04 0.88 1.00 1wuzA12 ASN 101 H 0.00 0.08 0.16 -0.55 8.53 8.23 1wuzA12 ASN 101 HA 0.00 0.21 0.56 -0.75 4.76 4.78 1wuzA12 ASN 101 HB2 0.00 0.07 0.17 -0.04 2.88 3.08 1wuzA12 ASN 101 HB3 0.00 -0.20 0.21 -0.04 2.79 2.77 1wuzA12 ASN 101 HD21 0.00 -0.10 -0.04 -0.04 7.03 6.85 1wuzA12 ASN 101 HD22 0.00 0.00 -0.04 -0.04 7.74 7.66 1wuzA12 ASP 102 H 0.00 -0.10 0.14 -0.55 8.40 7.90 1wuzA12 ASP 102 HA 0.00 0.29 0.89 -0.75 4.63 5.06 1wuzA12 ASP 102 HB2 0.00 -0.00 -0.05 -0.04 2.71 2.61 1wuzA12 ASP 102 HB3 0.00 -0.00 -0.02 -0.04 2.70 2.64 1wuzA12 ASN 103 H 0.00 -0.11 0.06 -0.55 8.53 7.93 1wuzA12 ASN 103 HA 0.00 0.20 0.35 -0.75 4.76 4.56 1wuzA12 ASN 103 HB2 0.00 -0.08 0.12 -0.04 2.88 2.89 1wuzA12 ASN 103 HB3 0.00 0.05 0.07 -0.04 2.79 2.87 1wuzA12 ASN 103 HD21 0.00 0.00 0.03 -0.04 7.03 7.02 1wuzA12 ASN 103 HD22 0.00 0.02 0.01 -0.04 7.74 7.74